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 1yyo_1_B DATA FIRST_RESID 2 DATA SEQUENCE KMLEQLEKKL GYTFKDKSLL EKALTHVSYS KKEHYETLEF LGDALVNFFI DATA SEQUENCE VDLLVQYSPN KREGFLSPLK AYLISEEFFN LLAQKLELHK FIRIKRGKIN DATA SEQUENCE ETIIGDVFKA LWAAVYIDSG RDANFTRELF YKLFKEDILS AIKEGRVKKD DATA SEQUENCE YKTILQEITQ KRWKERPEYR LISVEGPHHK KKFIVEAKIK EYRTLGEGKS DATA SEQUENCE KKEAEQRAAE ELIKLLEES 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 3 M N 1.191 120.775 119.600 -0.027 0.000 2.358 3 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 3 M C 1.710 178.052 176.300 0.070 0.000 1.064 3 M CA 0.981 56.269 55.300 -0.021 0.000 1.093 3 M CB -0.829 31.690 32.600 -0.135 0.000 1.401 3 M HN 0.474 nan 8.290 nan 0.000 0.440 4 L N 0.660 121.899 121.223 0.028 0.000 2.012 4 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 4 L C 1.179 178.059 176.870 0.017 0.000 1.073 4 L CA 1.814 56.662 54.840 0.014 0.000 0.748 4 L CB -0.737 41.313 42.059 -0.016 0.000 0.891 4 L HN 0.335 nan 8.230 nan 0.000 0.431 5 E N -0.520 119.693 120.200 0.021 0.000 2.364 5 E HA 0.001 4.351 4.350 -0.001 0.000 0.270 5 E C 0.951 177.577 176.600 0.043 0.000 1.398 5 E CA -0.127 56.286 56.400 0.022 0.000 1.721 5 E CB 0.214 29.920 29.700 0.011 0.000 1.525 5 E HN 0.537 nan 8.360 nan 0.000 0.446 6 Q N 0.967 120.817 119.800 0.083 0.000 2.485 6 Q HA 0.030 4.370 4.340 -0.001 0.000 0.228 6 Q C 1.352 177.439 176.000 0.144 0.000 0.763 6 Q CA -0.292 55.585 55.803 0.124 0.000 0.959 6 Q CB 0.162 28.997 28.738 0.162 0.000 1.314 6 Q HN 0.434 nan 8.270 nan 0.000 0.508 7 L N 1.834 123.151 121.223 0.157 0.000 2.156 7 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 7 L C 1.440 178.248 176.870 -0.103 0.000 1.095 7 L CA 1.913 56.684 54.840 -0.115 0.000 0.770 7 L CB -0.395 41.490 42.059 -0.289 0.000 0.914 7 L HN 0.325 nan 8.230 nan 0.000 0.439 8 E N -0.038 120.144 120.200 -0.030 0.000 2.047 8 E HA -0.259 4.090 4.350 -0.001 0.000 0.191 8 E C 1.681 178.297 176.600 0.026 0.000 0.987 8 E CA 0.906 57.312 56.400 0.011 0.000 0.799 8 E CB -0.080 29.636 29.700 0.026 0.000 0.752 8 E HN 0.307 nan 8.360 nan 0.000 0.449 9 K N 1.062 121.476 120.400 0.023 0.000 2.611 9 K HA -0.078 4.241 4.320 -0.001 0.000 0.193 9 K C 1.524 178.136 176.600 0.020 0.000 1.026 9 K CA 0.486 56.789 56.287 0.027 0.000 1.063 9 K CB 0.178 32.695 32.500 0.029 0.000 0.839 9 K HN -0.100 nan 8.250 nan 0.000 0.505 10 K N -0.489 119.911 120.400 0.001 0.000 2.435 10 K HA 0.165 4.484 4.320 -0.001 0.000 0.199 10 K C 1.395 177.978 176.600 -0.028 0.000 1.153 10 K CA -0.024 56.251 56.287 -0.020 0.000 0.974 10 K CB 0.508 32.974 32.500 -0.056 0.000 0.997 10 K HN 0.075 nan 8.250 nan 0.000 0.547 11 L N -0.809 120.406 121.223 -0.012 0.000 2.221 11 L HA 0.226 4.565 4.340 -0.001 0.000 0.202 11 L C 0.948 177.859 176.870 0.069 0.000 1.074 11 L CA 0.882 55.730 54.840 0.015 0.000 0.795 11 L CB 0.379 42.434 42.059 -0.007 0.000 0.960 11 L HN 0.431 nan 8.230 nan 0.000 0.458 12 G N -0.906 107.952 108.800 0.096 0.000 2.145 12 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.176 12 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.176 12 G C -0.519 174.527 174.900 0.243 0.000 1.013 12 G CA -0.197 44.980 45.100 0.128 0.000 0.689 12 G HN 0.204 nan 8.290 nan 0.000 0.506 13 Y N -0.066 120.283 120.300 0.083 0.000 2.609 13 Y HA 0.664 5.214 4.550 -0.001 0.000 0.336 13 Y C -0.778 175.208 175.900 0.143 0.000 1.129 13 Y CA -0.469 57.708 58.100 0.128 0.000 1.040 13 Y CB 1.826 40.352 38.460 0.109 0.000 1.310 13 Y HN 0.190 nan 8.280 nan 0.000 0.460 14 T N 5.579 119.703 114.554 -0.716 0.000 2.906 14 T HA 0.368 4.717 4.350 -0.001 0.000 0.302 14 T C -1.234 173.120 174.700 -0.577 0.000 1.002 14 T CA -0.401 61.460 62.100 -0.398 0.000 0.988 14 T CB -0.010 68.724 68.868 -0.223 0.000 0.972 14 T HN 0.347 nan 8.240 nan 0.000 0.447 15 F N 2.929 122.668 119.950 -0.350 0.000 2.578 15 F HA 0.173 4.699 4.527 -0.001 0.000 0.381 15 F C 1.790 177.529 175.800 -0.101 0.000 1.069 15 F CA -0.268 57.659 58.000 -0.121 0.000 1.231 15 F CB 0.627 39.638 39.000 0.017 0.000 1.086 15 F HN 0.504 nan 8.300 nan 0.000 0.564 16 K N 0.818 121.219 120.400 0.002 0.000 2.365 16 K HA -0.096 4.223 4.320 -0.001 0.000 0.199 16 K C 0.082 176.721 176.600 0.065 0.000 1.045 16 K CA 0.891 57.182 56.287 0.007 0.000 0.962 16 K CB 0.067 32.557 32.500 -0.017 0.000 0.759 16 K HN 0.424 nan 8.250 nan 0.000 0.469 17 D N 0.589 121.075 120.400 0.143 0.000 2.408 17 D HA 0.081 4.720 4.640 -0.001 0.000 0.261 17 D C 0.461 176.889 176.300 0.215 0.000 1.190 17 D CA -0.236 53.855 54.000 0.152 0.000 0.910 17 D CB 0.726 41.606 40.800 0.135 0.000 1.097 17 D HN -0.272 nan 8.370 nan 0.000 0.522 18 K N 0.945 121.422 120.400 0.129 0.000 2.103 18 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 18 K C 1.876 178.498 176.600 0.037 0.000 1.048 18 K CA 1.230 57.558 56.287 0.068 0.000 0.930 18 K CB -0.762 31.757 32.500 0.031 0.000 0.716 18 K HN 0.502 nan 8.250 nan 0.000 0.444 19 S N 1.280 117.013 115.700 0.055 0.000 2.400 19 S HA -0.153 4.317 4.470 -0.001 0.000 0.232 19 S C 2.050 176.682 174.600 0.053 0.000 1.025 19 S CA 1.089 59.316 58.200 0.044 0.000 0.993 19 S CB -0.497 62.732 63.200 0.049 0.000 0.808 19 S HN 0.193 nan 8.310 nan 0.000 0.478 20 L N 1.098 122.384 121.223 0.105 0.000 2.027 20 L HA 0.100 4.440 4.340 -0.001 0.000 0.206 20 L C 2.412 179.327 176.870 0.075 0.000 1.074 20 L CA 1.426 56.352 54.840 0.144 0.000 0.745 20 L CB -0.724 41.492 42.059 0.262 0.000 0.898 20 L HN 0.353 nan 8.230 nan 0.000 0.433 21 L N -0.112 121.068 121.223 -0.071 0.000 1.970 21 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 21 L C 2.402 179.117 176.870 -0.258 0.000 1.071 21 L CA 2.237 56.755 54.840 -0.536 0.000 0.751 21 L CB -1.077 40.401 42.059 -0.967 0.000 0.889 21 L HN 0.471 nan 8.230 nan 0.000 0.432 22 E N -0.158 119.950 120.200 -0.153 0.000 2.070 22 E HA -0.324 4.026 4.350 -0.001 0.000 0.197 22 E C 2.142 178.718 176.600 -0.040 0.000 1.004 22 E CA 1.810 58.158 56.400 -0.087 0.000 0.805 22 E CB -0.245 29.426 29.700 -0.048 0.000 0.744 22 E HN 0.451 nan 8.360 nan 0.000 0.451 23 K N 0.817 121.215 120.400 -0.003 0.000 2.113 23 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 23 K C 1.964 178.607 176.600 0.072 0.000 1.047 23 K CA 1.411 57.723 56.287 0.042 0.000 0.928 23 K CB -0.141 32.389 32.500 0.049 0.000 0.716 23 K HN 0.116 nan 8.250 nan 0.000 0.446 24 A N 0.488 123.331 122.820 0.037 0.000 2.209 24 A HA 0.052 4.371 4.320 -0.001 0.000 0.212 24 A C 1.590 179.193 177.584 0.031 0.000 1.158 24 A CA 0.612 52.681 52.037 0.053 0.000 0.742 24 A CB -0.086 18.907 19.000 -0.011 0.000 0.790 24 A HN 0.343 nan 8.150 nan 0.000 0.472 25 L N -0.891 120.345 121.223 0.022 0.000 2.766 25 L HA 0.126 4.466 4.340 -0.001 0.000 0.242 25 L C -0.094 176.827 176.870 0.085 0.000 1.136 25 L CA -0.022 54.827 54.840 0.015 0.000 0.933 25 L CB 0.479 42.514 42.059 -0.040 0.000 1.241 25 L HN 0.075 nan 8.230 nan 0.000 0.522 26 T N 0.126 114.764 114.554 0.141 0.000 2.744 26 T HA 0.192 4.542 4.350 -0.001 0.000 0.291 26 T C -0.233 174.654 174.700 0.313 0.000 0.957 26 T CA -0.197 61.979 62.100 0.126 0.000 1.002 26 T CB 0.926 69.836 68.868 0.069 0.000 0.919 26 T HN 0.060 nan 8.240 nan 0.000 0.468 27 H N 3.014 122.210 119.070 0.210 0.000 2.525 27 H HA 0.204 4.760 4.556 -0.001 0.000 0.339 27 H C 1.268 176.640 175.328 0.072 0.000 1.109 27 H CA -0.427 55.730 56.048 0.181 0.000 1.352 27 H CB 1.378 31.276 29.762 0.227 0.000 1.461 27 H HN 0.442 nan 8.280 nan 0.000 0.533 28 V N 4.074 123.698 119.914 -0.484 0.000 2.527 28 V HA -0.245 3.875 4.120 -0.001 0.000 0.255 28 V C 1.747 177.801 176.094 -0.068 0.000 1.081 28 V CA 2.564 64.566 62.300 -0.497 0.000 1.092 28 V CB -0.594 30.670 31.823 -0.932 0.000 0.673 28 V HN 0.817 nan 8.190 nan 0.000 0.470 29 S N -2.138 113.790 115.700 0.381 0.000 2.859 29 S HA 0.037 4.507 4.470 -0.001 0.000 0.245 29 S C 0.727 175.484 174.600 0.261 0.000 1.008 29 S CA 0.551 58.934 58.200 0.305 0.000 1.089 29 S CB -0.145 63.229 63.200 0.290 0.000 0.798 29 S HN 0.797 nan 8.310 nan 0.000 0.477 30 Y N 0.272 120.631 120.300 0.098 0.000 2.449 30 Y HA 0.394 4.944 4.550 -0.001 0.000 0.283 30 Y C 0.213 176.138 175.900 0.041 0.000 1.079 30 Y CA 0.031 58.173 58.100 0.070 0.000 1.099 30 Y CB 0.684 39.205 38.460 0.102 0.000 1.354 30 Y HN 0.405 nan 8.280 nan 0.000 0.569 31 S N 0.887 116.727 115.700 0.233 0.000 2.387 31 S HA 0.201 4.670 4.470 -0.001 0.000 0.211 31 S C 0.002 174.638 174.600 0.060 0.000 1.055 31 S CA -0.621 57.669 58.200 0.150 0.000 1.133 31 S CB 0.547 63.888 63.200 0.234 0.000 1.235 31 S HN 0.323 nan 8.310 nan 0.000 0.425 32 K N 2.677 123.069 120.400 -0.013 0.000 2.520 32 K HA 0.052 4.372 4.320 -0.001 0.000 0.197 32 K C 1.313 177.921 176.600 0.012 0.000 1.043 32 K CA 1.056 57.289 56.287 -0.089 0.000 0.944 32 K CB 0.067 32.521 32.500 -0.077 0.000 0.770 32 K HN 0.519 nan 8.250 nan 0.000 0.480 33 K N -0.347 120.099 120.400 0.077 0.000 2.348 33 K HA 0.062 4.381 4.320 -0.001 0.000 0.194 33 K C -0.219 176.463 176.600 0.137 0.000 1.052 33 K CA 0.355 56.702 56.287 0.099 0.000 1.004 33 K CB 0.792 33.327 32.500 0.059 0.000 0.873 33 K HN -0.016 nan 8.250 nan 0.000 0.523 34 E N 1.765 122.066 120.200 0.169 0.000 3.132 34 E HA 0.091 4.441 4.350 -0.001 0.000 0.241 34 E C -1.030 175.667 176.600 0.163 0.000 1.196 34 E CA -0.244 56.234 56.400 0.129 0.000 0.869 34 E CB 0.731 30.485 29.700 0.090 0.000 1.387 34 E HN 0.304 nan 8.360 nan 0.000 0.393 35 H N -0.691 118.360 119.070 -0.032 0.000 2.710 35 H HA 0.178 4.734 4.556 -0.001 0.000 0.361 35 H C 0.618 175.897 175.328 -0.081 0.000 1.175 35 H CA -0.941 55.055 56.048 -0.086 0.000 1.206 35 H CB 0.423 30.045 29.762 -0.234 0.000 1.750 35 H HN 0.269 nan 8.280 nan 0.000 0.553 36 Y N -0.240 120.051 120.300 -0.016 0.000 2.688 36 Y HA 0.008 4.557 4.550 -0.001 0.000 0.311 36 Y C 1.823 177.666 175.900 -0.095 0.000 1.185 36 Y CA 0.589 58.657 58.100 -0.054 0.000 1.336 36 Y CB -0.563 37.903 38.460 0.010 0.000 1.015 36 Y HN 0.789 nan 8.280 nan 0.000 0.522 37 E N 1.107 121.045 120.200 -0.437 0.000 2.012 37 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 37 E C 1.732 178.298 176.600 -0.057 0.000 1.007 37 E CA 2.512 58.764 56.400 -0.247 0.000 0.816 37 E CB -0.236 29.254 29.700 -0.351 0.000 0.762 37 E HN 0.540 nan 8.360 nan 0.000 0.451 38 T N 1.192 115.661 114.554 -0.141 0.000 2.699 38 T HA -0.194 4.156 4.350 -0.001 0.000 0.268 38 T C 1.776 176.535 174.700 0.097 0.000 1.036 38 T CA 1.323 63.408 62.100 -0.025 0.000 1.147 38 T CB -0.234 68.598 68.868 -0.060 0.000 0.862 38 T HN 0.060 nan 8.240 nan 0.000 0.446 39 L N 1.245 122.520 121.223 0.086 0.000 2.056 39 L HA -0.005 4.335 4.340 -0.001 0.000 0.207 39 L C 2.660 179.606 176.870 0.126 0.000 1.078 39 L CA 1.499 56.406 54.840 0.112 0.000 0.749 39 L CB -0.836 41.286 42.059 0.105 0.000 0.901 39 L HN 0.230 nan 8.230 nan 0.000 0.433 40 E N -0.553 119.761 120.200 0.189 0.000 2.130 40 E HA -0.314 4.035 4.350 -0.001 0.000 0.196 40 E C 2.279 178.961 176.600 0.136 0.000 0.998 40 E CA 1.430 57.928 56.400 0.165 0.000 0.806 40 E CB -0.319 29.564 29.700 0.305 0.000 0.738 40 E HN 0.424 nan 8.360 nan 0.000 0.459 41 F N 0.853 120.817 119.950 0.023 0.000 2.134 41 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 41 F C 2.257 178.040 175.800 -0.028 0.000 1.097 41 F CA 1.278 59.278 58.000 -0.001 0.000 1.264 41 F CB -0.366 38.633 39.000 -0.003 0.000 1.001 41 F HN 0.138 nan 8.300 nan 0.000 0.479 42 L N 0.123 121.356 121.223 0.017 0.000 2.179 42 L HA 0.174 4.513 4.340 -0.001 0.000 0.208 42 L C 2.402 179.166 176.870 -0.177 0.000 1.096 42 L CA 1.848 56.630 54.840 -0.097 0.000 0.779 42 L CB -1.442 40.636 42.059 0.031 0.000 0.922 42 L HN 0.160 nan 8.230 nan 0.000 0.443 43 G N -0.926 107.800 108.800 -0.123 0.000 2.421 43 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.216 43 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.216 43 G C 1.288 176.026 174.900 -0.270 0.000 1.171 43 G CA 0.888 45.881 45.100 -0.179 0.000 0.775 43 G HN 0.451 nan 8.290 nan 0.000 0.543 44 D N 0.875 121.134 120.400 -0.235 0.000 2.127 44 D HA -0.113 4.527 4.640 -0.001 0.000 0.190 44 D C 2.757 178.900 176.300 -0.260 0.000 1.000 44 D CA 1.971 55.836 54.000 -0.225 0.000 0.839 44 D CB -0.446 40.245 40.800 -0.181 0.000 0.955 44 D HN 0.242 nan 8.370 nan 0.000 0.446 45 A N -0.315 122.309 122.820 -0.326 0.000 1.917 45 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 45 A C 2.182 179.555 177.584 -0.350 0.000 1.182 45 A CA 1.646 53.493 52.037 -0.318 0.000 0.633 45 A CB -1.000 17.784 19.000 -0.360 0.000 0.819 45 A HN 0.390 nan 8.150 nan 0.000 0.448 46 L N -0.193 120.757 121.223 -0.455 0.000 1.937 46 L HA -0.128 4.211 4.340 -0.001 0.000 0.213 46 L C 2.436 178.773 176.870 -0.889 0.000 1.077 46 L CA 2.257 56.670 54.840 -0.711 0.000 0.758 46 L CB -0.771 40.861 42.059 -0.712 0.000 0.888 46 L HN 0.165 nan 8.230 nan 0.000 0.433 47 V N 0.368 119.824 119.914 -0.763 0.000 2.363 47 V HA -0.404 3.716 4.120 -0.001 0.000 0.254 47 V C 2.401 178.291 176.094 -0.339 0.000 1.074 47 V CA 2.241 64.141 62.300 -0.667 0.000 1.069 47 V CB -1.169 30.364 31.823 -0.483 0.000 0.659 47 V HN 0.691 nan 8.190 nan 0.000 0.455 48 N N -0.387 118.191 118.700 -0.203 0.000 2.104 48 N HA -0.237 4.502 4.740 -0.001 0.000 0.190 48 N C 1.705 177.184 175.510 -0.052 0.000 1.024 48 N CA 1.783 54.803 53.050 -0.049 0.000 0.853 48 N CB -0.268 38.196 38.487 -0.039 0.000 1.008 48 N HN 0.487 nan 8.380 nan 0.000 0.424 49 F N 0.171 119.949 119.950 -0.287 0.000 2.146 49 F HA -0.044 4.483 4.527 -0.001 0.000 0.298 49 F C 1.439 177.196 175.800 -0.071 0.000 1.096 49 F CA 1.107 58.974 58.000 -0.221 0.000 1.275 49 F CB -0.537 38.257 39.000 -0.342 0.000 1.008 49 F HN -0.005 nan 8.300 nan 0.000 0.480 50 F N 0.600 120.206 119.950 -0.574 0.000 2.171 50 F HA -0.196 4.330 4.527 -0.001 0.000 0.300 50 F C 2.382 178.062 175.800 -0.199 0.000 1.090 50 F CA 0.629 58.253 58.000 -0.627 0.000 1.293 50 F CB -1.135 37.311 39.000 -0.923 0.000 1.013 50 F HN 0.020 nan 8.300 nan 0.000 0.486 51 I N -0.839 119.783 120.570 0.087 0.000 2.235 51 I HA -0.153 4.016 4.170 -0.001 0.000 0.241 51 I C 2.487 178.661 176.117 0.095 0.000 1.085 51 I CA 0.878 62.283 61.300 0.176 0.000 1.378 51 I CB -1.374 36.724 38.000 0.163 0.000 1.076 51 I HN -0.074 nan 8.210 nan 0.000 0.415 52 V N 1.570 121.506 119.914 0.036 0.000 2.324 52 V HA -0.319 3.801 4.120 -0.001 0.000 0.250 52 V C 2.315 178.426 176.094 0.028 0.000 1.060 52 V CA 2.361 64.682 62.300 0.035 0.000 1.042 52 V CB -0.844 31.008 31.823 0.048 0.000 0.650 52 V HN 0.394 nan 8.190 nan 0.000 0.450 53 D N -0.578 119.804 120.400 -0.031 0.000 2.218 53 D HA -0.151 4.489 4.640 -0.001 0.000 0.204 53 D C 1.804 178.118 176.300 0.025 0.000 0.976 53 D CA 0.837 54.818 54.000 -0.033 0.000 0.853 53 D CB -0.042 40.646 40.800 -0.186 0.000 0.939 53 D HN 0.320 nan 8.370 nan 0.000 0.481 54 L N 0.060 121.341 121.223 0.098 0.000 2.270 54 L HA 0.167 4.507 4.340 -0.001 0.000 0.210 54 L C 2.012 178.978 176.870 0.160 0.000 1.104 54 L CA 0.767 55.699 54.840 0.154 0.000 0.804 54 L CB -0.261 41.951 42.059 0.255 0.000 0.937 54 L HN 0.194 nan 8.230 nan 0.000 0.450 55 L N -0.992 120.295 121.223 0.107 0.000 2.068 55 L HA -0.099 4.240 4.340 -0.001 0.000 0.204 55 L C 2.261 179.174 176.870 0.072 0.000 1.076 55 L CA 1.394 56.288 54.840 0.091 0.000 0.753 55 L CB -0.111 41.982 42.059 0.057 0.000 0.910 55 L HN 0.249 nan 8.230 nan 0.000 0.439 56 V N -2.949 116.991 119.914 0.043 0.000 3.241 56 V HA -0.211 3.908 4.120 -0.001 0.000 0.269 56 V C 1.904 177.981 176.094 -0.027 0.000 1.151 56 V CA 1.496 63.809 62.300 0.023 0.000 1.158 56 V CB -0.574 31.261 31.823 0.021 0.000 0.764 56 V HN 0.575 nan 8.190 nan 0.000 0.508 57 Q N -1.027 118.733 119.800 -0.067 0.000 2.304 57 Q HA 0.092 4.432 4.340 -0.001 0.000 0.204 57 Q C 1.523 177.305 176.000 -0.364 0.000 0.936 57 Q CA 0.837 56.495 55.803 -0.241 0.000 0.878 57 Q CB 0.197 28.737 28.738 -0.331 0.000 0.983 57 Q HN 0.734 nan 8.270 nan 0.000 0.516 58 Y N -0.353 119.940 120.300 -0.012 0.000 2.507 58 Y HA 0.317 4.866 4.550 -0.001 0.000 0.254 58 Y C 0.266 176.174 175.900 0.015 0.000 1.171 58 Y CA -0.276 57.818 58.100 -0.009 0.000 1.238 58 Y CB 1.102 39.549 38.460 -0.021 0.000 1.148 58 Y HN -0.079 nan 8.280 nan 0.000 0.525 59 S N 2.432 118.214 115.700 0.137 0.000 2.545 59 S HA 0.131 4.601 4.470 -0.001 0.000 0.275 59 S C -1.184 173.469 174.600 0.088 0.000 1.299 59 S CA -1.394 56.897 58.200 0.152 0.000 1.048 59 S CB 0.880 64.192 63.200 0.187 0.000 0.938 59 S HN 0.111 nan 8.310 nan 0.000 0.496 60 P HA -0.041 nan 4.420 nan 0.000 0.223 60 P C -0.060 177.133 177.300 -0.178 0.000 1.151 60 P CA 0.712 63.791 63.100 -0.035 0.000 0.787 60 P CB -0.004 31.685 31.700 -0.018 0.000 0.788 61 N N 0.094 118.621 118.700 -0.289 0.000 2.258 61 N HA 0.126 4.865 4.740 -0.001 0.000 0.299 61 N C 0.411 175.839 175.510 -0.137 0.000 1.047 61 N CA -0.361 52.407 53.050 -0.469 0.000 0.814 61 N CB 1.551 39.184 38.487 -1.422 0.000 1.413 61 N HN -0.291 nan 8.380 nan 0.000 0.478 62 K N 1.746 122.093 120.400 -0.088 0.000 2.358 62 K HA 0.224 4.544 4.320 -0.001 0.000 0.200 62 K C 0.141 176.759 176.600 0.030 0.000 1.030 62 K CA -0.074 56.214 56.287 0.001 0.000 1.097 62 K CB 0.623 33.113 32.500 -0.017 0.000 0.862 62 K HN 0.387 nan 8.250 nan 0.000 0.534 63 R N 1.950 122.467 120.500 0.027 0.000 2.389 63 R HA 0.035 4.375 4.340 -0.001 0.000 0.295 63 R C 1.357 177.723 176.300 0.109 0.000 1.075 63 R CA -0.170 55.962 56.100 0.054 0.000 1.005 63 R CB 0.786 31.107 30.300 0.035 0.000 0.987 63 R HN 0.118 nan 8.270 nan 0.000 0.452 64 E N 3.076 123.320 120.200 0.073 0.000 2.108 64 E HA -0.220 4.130 4.350 -0.001 0.000 0.203 64 E C 1.601 178.248 176.600 0.077 0.000 1.022 64 E CA 2.223 58.663 56.400 0.067 0.000 0.823 64 E CB -0.153 29.573 29.700 0.043 0.000 0.744 64 E HN 0.914 nan 8.360 nan 0.000 0.456 65 G N -0.603 108.247 108.800 0.083 0.000 2.501 65 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.220 65 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.220 65 G C 1.344 176.312 174.900 0.112 0.000 1.114 65 G CA 0.692 45.839 45.100 0.079 0.000 0.757 65 G HN 0.389 nan 8.290 nan 0.000 0.559 66 F N -0.016 119.928 119.950 -0.010 0.000 2.622 66 F HA 0.378 4.904 4.527 -0.001 0.000 0.288 66 F C 2.177 177.967 175.800 -0.015 0.000 1.120 66 F CA 0.130 58.121 58.000 -0.014 0.000 1.423 66 F CB 0.245 39.237 39.000 -0.014 0.000 1.127 66 F HN 0.006 nan 8.300 nan 0.000 0.588 67 L N -1.012 120.284 121.223 0.122 0.000 2.127 67 L HA -0.091 4.249 4.340 -0.001 0.000 0.203 67 L C 2.474 179.322 176.870 -0.036 0.000 1.080 67 L CA 0.955 55.821 54.840 0.043 0.000 0.768 67 L CB -1.012 41.101 42.059 0.090 0.000 0.924 67 L HN -0.030 nan 8.230 nan 0.000 0.444 68 S N 0.638 116.327 115.700 -0.018 0.000 2.369 68 S HA -0.142 4.328 4.470 -0.001 0.000 0.225 68 S C -0.344 174.216 174.600 -0.066 0.000 1.043 68 S CA 2.064 60.247 58.200 -0.029 0.000 1.074 68 S CB -1.448 61.745 63.200 -0.011 0.000 0.962 68 S HN 0.354 nan 8.310 nan 0.000 0.433 69 P HA -0.125 nan 4.420 nan 0.000 0.216 69 P C 1.436 178.651 177.300 -0.141 0.000 1.153 69 P CA 1.188 64.211 63.100 -0.128 0.000 0.858 69 P CB -0.218 31.377 31.700 -0.175 0.000 0.789 70 L N -0.264 120.847 121.223 -0.186 0.000 2.027 70 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 70 L C 2.992 179.807 176.870 -0.091 0.000 1.074 70 L CA 1.614 56.357 54.840 -0.163 0.000 0.745 70 L CB -0.940 41.003 42.059 -0.194 0.000 0.898 70 L HN -0.044 nan 8.230 nan 0.000 0.433 71 K N 0.418 120.770 120.400 -0.079 0.000 2.113 71 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 71 K C 2.108 178.657 176.600 -0.085 0.000 1.047 71 K CA 1.423 57.670 56.287 -0.067 0.000 0.928 71 K CB -0.092 32.387 32.500 -0.034 0.000 0.716 71 K HN 0.297 nan 8.250 nan 0.000 0.446 72 A N 0.440 123.219 122.820 -0.069 0.000 1.917 72 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 72 A C 2.057 179.573 177.584 -0.113 0.000 1.182 72 A CA 1.697 53.691 52.037 -0.072 0.000 0.633 72 A CB -0.874 18.094 19.000 -0.055 0.000 0.819 72 A HN 0.603 nan 8.150 nan 0.000 0.448 73 Y N 0.314 120.487 120.300 -0.212 0.000 2.153 73 Y HA -0.077 4.473 4.550 -0.001 0.000 0.289 73 Y C 1.990 177.653 175.900 -0.395 0.000 1.127 73 Y CA 1.719 59.663 58.100 -0.260 0.000 1.131 73 Y CB -0.344 37.960 38.460 -0.260 0.000 0.995 73 Y HN 0.190 nan 8.280 nan 0.000 0.505 74 L N 0.636 121.627 121.223 -0.388 0.000 2.129 74 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 74 L C 2.039 178.567 176.870 -0.570 0.000 1.087 74 L CA 1.908 56.357 54.840 -0.652 0.000 0.757 74 L CB -0.680 41.178 42.059 -0.335 0.000 0.896 74 L HN 0.506 nan 8.230 nan 0.000 0.434 75 I N -3.467 116.850 120.570 -0.421 0.000 3.941 75 I HA 0.184 4.354 4.170 -0.001 0.000 0.335 75 I C 1.038 176.780 176.117 -0.626 0.000 1.402 75 I CA -0.498 60.552 61.300 -0.417 0.000 1.112 75 I CB 0.071 38.062 38.000 -0.014 0.000 1.043 75 I HN 0.064 nan 8.210 nan 0.000 0.395 76 S N 0.233 115.547 115.700 -0.644 0.000 2.592 76 S HA 0.159 4.628 4.470 -0.001 0.000 0.271 76 S C 1.067 175.367 174.600 -0.500 0.000 1.326 76 S CA -0.217 57.715 58.200 -0.446 0.000 1.024 76 S CB 1.796 64.769 63.200 -0.379 0.000 0.921 76 S HN 0.499 nan 8.310 nan 0.000 0.527 77 E N 0.986 121.090 120.200 -0.160 0.000 2.097 77 E HA -0.292 4.058 4.350 -0.001 0.000 0.196 77 E C 1.816 178.367 176.600 -0.082 0.000 1.000 77 E CA 1.655 58.057 56.400 0.004 0.000 0.804 77 E CB -0.235 29.504 29.700 0.064 0.000 0.740 77 E HN 0.914 nan 8.360 nan 0.000 0.454 78 E N -0.543 119.573 120.200 -0.139 0.000 2.097 78 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 78 E C 1.892 178.384 176.600 -0.179 0.000 1.000 78 E CA 1.324 57.649 56.400 -0.125 0.000 0.804 78 E CB -0.267 29.374 29.700 -0.098 0.000 0.740 78 E HN 0.350 nan 8.360 nan 0.000 0.454 79 F N 0.059 119.696 119.950 -0.521 0.000 2.206 79 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 79 F C 1.715 177.274 175.800 -0.402 0.000 1.090 79 F CA 0.969 58.640 58.000 -0.549 0.000 1.323 79 F CB -0.212 38.270 39.000 -0.862 0.000 1.028 79 F HN 0.021 nan 8.300 nan 0.000 0.492 80 F N 0.726 120.504 119.950 -0.287 0.000 2.216 80 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 80 F C 2.334 177.753 175.800 -0.635 0.000 1.085 80 F CA 1.024 58.720 58.000 -0.507 0.000 1.326 80 F CB -1.396 37.496 39.000 -0.180 0.000 1.027 80 F HN 0.090 nan 8.300 nan 0.000 0.497 81 N N 0.126 118.702 118.700 -0.207 0.000 2.216 81 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 81 N C 1.998 177.343 175.510 -0.275 0.000 1.017 81 N CA 0.694 53.628 53.050 -0.193 0.000 0.861 81 N CB -0.319 38.105 38.487 -0.104 0.000 0.986 81 N HN 0.208 nan 8.380 nan 0.000 0.428 82 L N 1.960 122.967 121.223 -0.360 0.000 1.970 82 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 82 L C 2.248 178.876 176.870 -0.403 0.000 1.071 82 L CA 1.458 56.079 54.840 -0.365 0.000 0.751 82 L CB -0.663 41.104 42.059 -0.486 0.000 0.889 82 L HN 0.110 nan 8.230 nan 0.000 0.432 83 L N -0.971 119.841 121.223 -0.687 0.000 2.012 83 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 83 L C 2.671 179.326 176.870 -0.359 0.000 1.073 83 L CA 1.294 55.766 54.840 -0.613 0.000 0.748 83 L CB -1.119 40.176 42.059 -1.273 0.000 0.891 83 L HN 0.397 nan 8.230 nan 0.000 0.431 84 A N -0.326 122.131 122.820 -0.606 0.000 1.933 84 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 84 A C 2.223 179.815 177.584 0.012 0.000 1.175 84 A CA 1.859 53.773 52.037 -0.206 0.000 0.628 84 A CB -0.520 18.364 19.000 -0.194 0.000 0.814 84 A HN 0.410 nan 8.150 nan 0.000 0.444 85 Q N 0.426 120.197 119.800 -0.049 0.000 2.135 85 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 85 Q C 1.835 177.881 176.000 0.075 0.000 0.981 85 Q CA 2.236 58.050 55.803 0.019 0.000 0.856 85 Q CB -0.375 28.333 28.738 -0.050 0.000 0.902 85 Q HN 0.707 nan 8.270 nan 0.000 0.425 86 K N -0.324 120.121 120.400 0.075 0.000 2.074 86 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 86 K C 1.910 178.572 176.600 0.104 0.000 1.048 86 K CA 1.468 57.814 56.287 0.097 0.000 0.926 86 K CB -0.251 32.338 32.500 0.147 0.000 0.713 86 K HN 0.270 nan 8.250 nan 0.000 0.444 87 L N 0.366 121.675 121.223 0.144 0.000 2.478 87 L HA -0.034 4.305 4.340 -0.001 0.000 0.223 87 L C 0.476 177.358 176.870 0.019 0.000 1.140 87 L CA 0.243 55.119 54.840 0.060 0.000 0.842 87 L CB -0.170 41.946 42.059 0.096 0.000 0.953 87 L HN 0.243 nan 8.230 nan 0.000 0.452 88 E N -1.161 119.136 120.200 0.161 0.000 3.070 88 E HA -0.278 4.071 4.350 -0.001 0.000 0.285 88 E C 1.117 177.931 176.600 0.357 0.000 0.972 88 E CA 0.391 56.983 56.400 0.321 0.000 0.915 88 E CB -1.403 28.508 29.700 0.352 0.000 1.466 88 E HN 0.266 nan 8.360 nan 0.000 0.432 89 L N 1.068 122.412 121.223 0.202 0.000 2.010 89 L HA -0.319 4.020 4.340 -0.001 0.000 0.219 89 L C 2.415 179.463 176.870 0.296 0.000 1.077 89 L CA 2.956 57.887 54.840 0.151 0.000 0.773 89 L CB -0.734 41.409 42.059 0.141 0.000 0.892 89 L HN 0.687 nan 8.230 nan 0.000 0.436 90 H N 0.967 120.147 119.070 0.183 0.000 2.325 90 H HA -0.274 4.281 4.556 -0.001 0.000 0.293 90 H C 1.656 177.073 175.328 0.148 0.000 1.106 90 H CA 1.990 58.119 56.048 0.136 0.000 1.247 90 H CB -1.187 28.625 29.762 0.083 0.000 1.359 90 H HN 0.664 nan 8.280 nan 0.000 0.488 91 K N -0.323 119.691 120.400 -0.643 0.000 2.591 91 K HA 0.051 4.371 4.320 -0.001 0.000 0.197 91 K C 0.005 176.358 176.600 -0.411 0.000 1.026 91 K CA 0.351 56.337 56.287 -0.502 0.000 1.127 91 K CB -0.153 31.955 32.500 -0.653 0.000 0.871 91 K HN 0.200 nan 8.250 nan 0.000 0.507 92 F N 0.539 120.391 119.950 -0.163 0.000 2.746 92 F HA 0.395 4.921 4.527 -0.001 0.000 0.320 92 F C 0.318 176.061 175.800 -0.094 0.000 1.097 92 F CA -0.840 57.093 58.000 -0.112 0.000 1.195 92 F CB 0.476 39.419 39.000 -0.096 0.000 1.056 92 F HN -0.101 nan 8.300 nan 0.000 0.562 93 I N 1.110 121.727 120.570 0.080 0.000 2.472 93 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 93 I C 0.194 176.291 176.117 -0.034 0.000 1.016 93 I CA -0.493 60.830 61.300 0.038 0.000 1.348 93 I CB 1.079 39.125 38.000 0.076 0.000 1.417 93 I HN -0.111 nan 8.210 nan 0.000 0.521 94 R N 6.623 127.056 120.500 -0.112 0.000 2.280 94 R HA 0.631 4.970 4.340 -0.001 0.000 0.326 94 R C -0.783 175.421 176.300 -0.159 0.000 1.080 94 R CA -0.250 55.645 56.100 -0.341 0.000 1.002 94 R CB 1.024 30.828 30.300 -0.827 0.000 1.136 94 R HN 0.555 nan 8.270 nan 0.000 0.509 95 I N 0.329 120.950 120.570 0.084 0.000 3.006 95 I HA 0.300 4.470 4.170 -0.001 0.000 0.306 95 I C -0.856 175.375 176.117 0.190 0.000 1.250 95 I CA -1.133 60.274 61.300 0.179 0.000 0.996 95 I CB 2.195 40.197 38.000 0.003 0.000 1.261 95 I HN 0.367 nan 8.210 nan 0.000 0.442 96 K N 4.289 124.762 120.400 0.121 0.000 2.489 96 K HA 0.139 4.458 4.320 -0.001 0.000 0.278 96 K C -0.295 176.319 176.600 0.022 0.000 1.000 96 K CA -0.122 56.202 56.287 0.060 0.000 1.012 96 K CB 0.490 33.001 32.500 0.017 0.000 0.903 96 K HN 0.497 nan 8.250 nan 0.000 0.485 97 R N 1.596 122.111 120.500 0.026 0.000 2.485 97 R HA -0.102 4.238 4.340 -0.001 0.000 0.304 97 R C 0.843 177.145 176.300 0.002 0.000 0.934 97 R CA 1.122 57.231 56.100 0.016 0.000 1.102 97 R CB -0.168 30.140 30.300 0.013 0.000 0.906 97 R HN 1.025 nan 8.270 nan 0.000 0.407 98 G N 2.610 111.411 108.800 0.002 0.000 2.137 98 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.237 98 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.237 98 G C 0.553 175.444 174.900 -0.013 0.000 1.002 98 G CA 0.341 45.440 45.100 -0.002 0.000 0.702 98 G HN 0.644 nan 8.290 nan 0.000 0.515 99 K N -0.880 119.498 120.400 -0.037 0.000 2.391 99 K HA 0.343 4.662 4.320 -0.001 0.000 0.197 99 K C 1.333 177.899 176.600 -0.057 0.000 1.087 99 K CA -0.319 55.928 56.287 -0.066 0.000 1.012 99 K CB 0.950 33.357 32.500 -0.153 0.000 0.925 99 K HN 0.513 nan 8.250 nan 0.000 0.547 100 I N 2.998 123.547 120.570 -0.035 0.000 2.752 100 I HA -0.111 4.059 4.170 -0.001 0.000 0.287 100 I C -0.454 175.684 176.117 0.035 0.000 1.188 100 I CA 0.487 61.794 61.300 0.012 0.000 1.427 100 I CB 0.319 38.343 38.000 0.040 0.000 1.365 100 I HN 0.337 nan 8.210 nan 0.000 0.585 101 N N 2.611 121.346 118.700 0.059 0.000 3.364 101 N HA 0.192 4.932 4.740 -0.001 0.000 0.294 101 N C -0.378 175.168 175.510 0.059 0.000 1.562 101 N CA -0.848 52.233 53.050 0.052 0.000 0.862 101 N CB 0.566 39.085 38.487 0.054 0.000 1.691 101 N HN 0.474 nan 8.380 nan 0.000 0.572 102 E N -0.693 119.535 120.200 0.046 0.000 2.106 102 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 102 E C 0.827 177.470 176.600 0.072 0.000 0.984 102 E CA 1.801 58.226 56.400 0.042 0.000 0.806 102 E CB -0.215 29.499 29.700 0.023 0.000 0.750 102 E HN 0.589 nan 8.360 nan 0.000 0.458 103 T N 1.392 116.000 114.554 0.090 0.000 2.777 103 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 103 T C 1.984 176.771 174.700 0.145 0.000 1.040 103 T CA 0.764 62.935 62.100 0.120 0.000 1.141 103 T CB -0.100 68.842 68.868 0.123 0.000 0.868 103 T HN 0.107 nan 8.240 nan 0.000 0.444 104 I N 0.551 121.218 120.570 0.161 0.000 2.202 104 I HA -0.116 4.053 4.170 -0.001 0.000 0.242 104 I C 2.314 178.477 176.117 0.077 0.000 1.091 104 I CA 1.196 62.620 61.300 0.206 0.000 1.368 104 I CB -0.413 37.747 38.000 0.267 0.000 1.058 104 I HN 0.202 nan 8.210 nan 0.000 0.410 105 I N 0.900 121.518 120.570 0.079 0.000 2.069 105 I HA -0.303 3.866 4.170 -0.001 0.000 0.237 105 I C 2.755 178.907 176.117 0.059 0.000 1.053 105 I CA 1.976 63.313 61.300 0.062 0.000 1.311 105 I CB -1.166 36.876 38.000 0.070 0.000 1.030 105 I HN 0.301 nan 8.210 nan 0.000 0.398 106 G N 0.425 109.276 108.800 0.086 0.000 2.529 106 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.219 106 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.219 106 G C 1.233 176.177 174.900 0.074 0.000 1.177 106 G CA 1.509 46.690 45.100 0.135 0.000 0.773 106 G HN 0.321 nan 8.290 nan 0.000 0.573 107 D N 0.025 120.439 120.400 0.024 0.000 2.103 107 D HA -0.115 4.524 4.640 -0.001 0.000 0.190 107 D C 2.824 178.957 176.300 -0.277 0.000 0.997 107 D CA 1.236 55.199 54.000 -0.061 0.000 0.833 107 D CB -0.765 40.067 40.800 0.053 0.000 0.961 107 D HN 0.174 nan 8.370 nan 0.000 0.447 108 V N 0.955 120.580 119.914 -0.482 0.000 2.324 108 V HA -0.274 3.846 4.120 -0.001 0.000 0.250 108 V C 2.200 178.198 176.094 -0.159 0.000 1.060 108 V CA 1.585 63.595 62.300 -0.484 0.000 1.042 108 V CB -0.673 30.953 31.823 -0.329 0.000 0.650 108 V HN 0.133 nan 8.190 nan 0.000 0.450 109 F N 1.335 121.189 119.950 -0.160 0.000 2.095 109 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 109 F C 2.321 178.126 175.800 0.008 0.000 1.104 109 F CA 1.974 59.944 58.000 -0.051 0.000 1.232 109 F CB -0.311 38.656 39.000 -0.056 0.000 0.987 109 F HN 0.079 nan 8.300 nan 0.000 0.475 110 K N 0.295 120.585 120.400 -0.184 0.000 2.001 110 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 110 K C 2.344 178.856 176.600 -0.147 0.000 1.048 110 K CA 1.327 57.458 56.287 -0.259 0.000 0.932 110 K CB -0.822 31.538 32.500 -0.234 0.000 0.715 110 K HN 0.299 nan 8.250 nan 0.000 0.437 111 A N 1.759 124.514 122.820 -0.108 0.000 2.032 111 A HA -0.174 4.145 4.320 -0.001 0.000 0.221 111 A C 2.130 179.678 177.584 -0.059 0.000 1.165 111 A CA 1.242 53.257 52.037 -0.037 0.000 0.645 111 A CB -0.569 18.437 19.000 0.010 0.000 0.807 111 A HN 0.273 nan 8.150 nan 0.000 0.453 112 L N -1.526 119.601 121.223 -0.160 0.000 2.012 112 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 112 L C 2.078 178.770 176.870 -0.296 0.000 1.073 112 L CA 1.951 56.633 54.840 -0.264 0.000 0.748 112 L CB -0.837 40.972 42.059 -0.417 0.000 0.891 112 L HN 0.578 nan 8.230 nan 0.000 0.431 113 W N -0.766 120.442 121.300 -0.152 0.000 2.518 113 W HA 0.107 4.766 4.660 -0.001 0.000 0.273 113 W C 2.486 178.994 176.519 -0.019 0.000 1.247 113 W CA 0.987 58.280 57.345 -0.087 0.000 1.288 113 W CB -0.543 28.801 29.460 -0.193 0.000 1.107 113 W HN 0.246 nan 8.180 nan 0.000 0.586 114 A N 0.544 123.436 122.820 0.121 0.000 1.972 114 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 114 A C 2.078 179.768 177.584 0.177 0.000 1.169 114 A CA 2.015 54.129 52.037 0.128 0.000 0.635 114 A CB -1.026 18.016 19.000 0.069 0.000 0.810 114 A HN 0.172 nan 8.150 nan 0.000 0.446 115 A N -0.349 122.564 122.820 0.155 0.000 1.841 115 A HA 0.008 4.328 4.320 -0.001 0.000 0.214 115 A C 2.206 179.865 177.584 0.125 0.000 1.195 115 A CA 1.753 53.938 52.037 0.246 0.000 0.611 115 A CB -1.153 18.090 19.000 0.405 0.000 0.835 115 A HN 0.394 nan 8.150 nan 0.000 0.443 116 V N -0.913 119.034 119.914 0.055 0.000 2.252 116 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 116 V C 2.376 178.363 176.094 -0.179 0.000 1.056 116 V CA 2.488 64.587 62.300 -0.335 0.000 1.022 116 V CB -1.238 30.377 31.823 -0.348 0.000 0.641 116 V HN 0.689 nan 8.190 nan 0.000 0.445 117 Y N 0.542 120.801 120.300 -0.069 0.000 2.030 117 Y HA -0.319 4.231 4.550 -0.000 0.000 0.272 117 Y C 2.276 178.166 175.900 -0.017 0.000 1.185 117 Y CA 2.046 60.146 58.100 -0.001 0.000 1.120 117 Y CB -0.485 38.002 38.460 0.046 0.000 0.955 117 Y HN 0.193 nan 8.280 nan 0.000 0.495 118 I N -0.054 120.437 120.570 -0.132 0.000 2.163 118 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 118 I C 2.105 178.126 176.117 -0.160 0.000 1.081 118 I CA 1.977 63.154 61.300 -0.204 0.000 1.353 118 I CB -0.587 37.393 38.000 -0.033 0.000 1.054 118 I HN 0.207 nan 8.210 nan 0.000 0.407 119 D N 0.452 120.767 120.400 -0.142 0.000 2.384 119 D HA -0.151 4.489 4.640 -0.001 0.000 0.222 119 D C 1.717 177.967 176.300 -0.084 0.000 0.976 119 D CA 1.102 55.010 54.000 -0.154 0.000 0.915 119 D CB 0.075 40.633 40.800 -0.403 0.000 0.896 119 D HN 0.312 nan 8.370 nan 0.000 0.523 120 S N -1.953 113.691 115.700 -0.092 0.000 2.593 120 S HA 0.396 4.866 4.470 -0.001 0.000 0.236 120 S C 1.413 175.986 174.600 -0.044 0.000 0.991 120 S CA 0.105 58.315 58.200 0.015 0.000 0.963 120 S CB 0.305 63.579 63.200 0.124 0.000 0.865 120 S HN 0.347 nan 8.310 nan 0.000 0.488 121 G N 2.143 110.875 108.800 -0.112 0.000 2.149 121 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.235 121 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.235 121 G C 0.226 174.993 174.900 -0.221 0.000 1.018 121 G CA -0.240 44.783 45.100 -0.129 0.000 0.728 121 G HN 0.601 nan 8.290 nan 0.000 0.508 122 R N -0.813 119.418 120.500 -0.448 0.000 3.267 122 R HA -0.170 4.169 4.340 -0.001 0.000 0.254 122 R C -0.244 175.840 176.300 -0.360 0.000 0.993 122 R CA 1.044 56.569 56.100 -0.957 0.000 0.670 122 R CB -1.285 28.584 30.300 -0.718 0.000 1.125 122 R HN 0.498 nan 8.270 nan 0.000 0.434 123 D N 0.031 120.392 120.400 -0.065 0.000 2.494 123 D HA 0.299 4.939 4.640 -0.001 0.000 0.217 123 D C 1.235 177.768 176.300 0.388 0.000 1.153 123 D CA 0.642 54.752 54.000 0.184 0.000 0.954 123 D CB 0.712 41.636 40.800 0.206 0.000 1.034 123 D HN 0.363 nan 8.370 nan 0.000 0.518 124 A N 4.806 127.920 122.820 0.490 0.000 1.859 124 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 124 A C 1.985 179.784 177.584 0.359 0.000 1.209 124 A CA 1.366 53.685 52.037 0.470 0.000 0.639 124 A CB -0.406 18.795 19.000 0.335 0.000 0.835 124 A HN 0.599 nan 8.150 nan 0.000 0.450 125 N N -0.971 117.903 118.700 0.290 0.000 2.060 125 N HA -0.212 4.527 4.740 -0.001 0.000 0.195 125 N C 1.538 177.174 175.510 0.209 0.000 1.028 125 N CA 1.943 55.132 53.050 0.232 0.000 0.861 125 N CB -0.710 37.900 38.487 0.204 0.000 1.029 125 N HN 0.571 nan 8.380 nan 0.000 0.428 126 F N 2.196 122.205 119.950 0.097 0.000 2.075 126 F HA -0.114 4.414 4.527 0.001 0.000 0.297 126 F C 2.367 178.188 175.800 0.035 0.000 1.113 126 F CA 1.382 59.418 58.000 0.059 0.000 1.218 126 F CB -1.031 37.997 39.000 0.046 0.000 0.984 126 F HN -0.078 nan 8.300 nan 0.000 0.472 127 T N 0.981 115.418 114.554 -0.195 0.000 2.803 127 T HA -0.250 4.099 4.350 -0.001 0.000 0.269 127 T C 2.061 176.526 174.700 -0.391 0.000 1.052 127 T CA 1.728 63.679 62.100 -0.249 0.000 1.136 127 T CB -0.401 68.593 68.868 0.210 0.000 0.864 127 T HN 0.313 nan 8.240 nan 0.000 0.467 128 R N 0.884 121.102 120.500 -0.471 0.000 2.075 128 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 128 R C 2.251 178.087 176.300 -0.774 0.000 1.126 128 R CA 1.281 56.703 56.100 -1.131 0.000 0.963 128 R CB -0.046 29.921 30.300 -0.554 0.000 0.858 128 R HN 0.196 nan 8.270 nan 0.000 0.435 129 E N 0.974 120.991 120.200 -0.306 0.000 2.051 129 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 129 E C 2.090 178.609 176.600 -0.135 0.000 0.991 129 E CA 1.166 57.514 56.400 -0.087 0.000 0.799 129 E CB -0.308 29.418 29.700 0.043 0.000 0.748 129 E HN 0.426 nan 8.360 nan 0.000 0.449 130 L N -0.089 120.996 121.223 -0.230 0.000 2.131 130 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 130 L C 2.418 179.255 176.870 -0.055 0.000 1.092 130 L CA 0.806 55.590 54.840 -0.093 0.000 0.759 130 L CB -0.380 41.618 42.059 -0.101 0.000 0.903 130 L HN 0.061 nan 8.230 nan 0.000 0.435 131 F N -0.172 119.477 119.950 -0.503 0.000 2.113 131 F HA -0.249 4.278 4.527 -0.001 0.000 0.297 131 F C 2.301 177.883 175.800 -0.364 0.000 1.103 131 F CA 1.493 59.013 58.000 -0.799 0.000 1.248 131 F CB -0.279 37.875 39.000 -1.410 0.000 0.999 131 F HN -0.051 nan 8.300 nan 0.000 0.475 132 Y N 0.663 120.828 120.300 -0.225 0.000 2.220 132 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 132 Y C 2.569 178.348 175.900 -0.202 0.000 1.129 132 Y CA 1.384 59.375 58.100 -0.182 0.000 1.161 132 Y CB -1.262 37.147 38.460 -0.085 0.000 0.997 132 Y HN 0.026 nan 8.280 nan 0.000 0.522 133 K N 0.537 120.933 120.400 -0.007 0.000 2.127 133 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 133 K C 1.602 178.100 176.600 -0.169 0.000 1.047 133 K CA 1.886 58.140 56.287 -0.055 0.000 0.927 133 K CB -0.394 32.087 32.500 -0.031 0.000 0.716 133 K HN 0.357 nan 8.250 nan 0.000 0.450 134 L N -1.367 119.652 121.223 -0.339 0.000 2.298 134 L HA 0.054 4.394 4.340 -0.001 0.000 0.209 134 L C 1.391 177.735 176.870 -0.877 0.000 1.084 134 L CA 0.295 54.743 54.840 -0.653 0.000 0.816 134 L CB 0.045 41.552 42.059 -0.920 0.000 0.967 134 L HN 0.066 nan 8.230 nan 0.000 0.460 135 F N -0.946 118.827 119.950 -0.296 0.000 2.789 135 F HA 0.186 4.713 4.527 -0.001 0.000 0.320 135 F C 2.153 177.872 175.800 -0.135 0.000 1.079 135 F CA -0.433 57.392 58.000 -0.293 0.000 1.205 135 F CB -0.077 38.560 39.000 -0.606 0.000 1.046 135 F HN -0.199 nan 8.300 nan 0.000 0.586 136 K N 1.484 121.929 120.400 0.076 0.000 2.089 136 K HA -0.290 4.030 4.320 -0.001 0.000 0.210 136 K C 2.060 178.664 176.600 0.007 0.000 1.048 136 K CA 2.136 58.482 56.287 0.098 0.000 0.926 136 K CB -0.143 32.369 32.500 0.021 0.000 0.714 136 K HN 0.376 nan 8.250 nan 0.000 0.448 137 E N 0.597 120.787 120.200 -0.017 0.000 2.023 137 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 137 E C 1.332 177.944 176.600 0.020 0.000 1.003 137 E CA 2.234 58.615 56.400 -0.033 0.000 0.809 137 E CB -0.127 29.552 29.700 -0.035 0.000 0.755 137 E HN 0.443 nan 8.360 nan 0.000 0.449 138 D N 0.202 120.654 120.400 0.086 0.000 2.218 138 D HA -0.137 4.503 4.640 -0.001 0.000 0.204 138 D C 1.889 178.335 176.300 0.243 0.000 0.976 138 D CA 1.045 55.140 54.000 0.158 0.000 0.853 138 D CB -0.028 40.879 40.800 0.178 0.000 0.939 138 D HN 0.305 nan 8.370 nan 0.000 0.481 139 I N -0.160 120.547 120.570 0.228 0.000 2.233 139 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 139 I C 1.686 177.833 176.117 0.050 0.000 1.093 139 I CA 0.538 61.952 61.300 0.190 0.000 1.380 139 I CB -0.071 38.057 38.000 0.213 0.000 1.067 139 I HN 0.002 nan 8.210 nan 0.000 0.413 140 L N 0.363 121.569 121.223 -0.028 0.000 2.191 140 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 140 L C 2.596 179.431 176.870 -0.058 0.000 1.103 140 L CA 1.574 56.345 54.840 -0.116 0.000 0.769 140 L CB -0.768 41.114 42.059 -0.296 0.000 0.908 140 L HN 0.109 nan 8.230 nan 0.000 0.438 141 S N -0.778 114.911 115.700 -0.019 0.000 2.357 141 S HA -0.098 4.372 4.470 -0.001 0.000 0.221 141 S C 2.208 176.804 174.600 -0.007 0.000 1.031 141 S CA 0.949 59.145 58.200 -0.007 0.000 0.982 141 S CB -0.392 62.820 63.200 0.019 0.000 0.853 141 S HN 0.495 nan 8.310 nan 0.000 0.458 142 A N 1.747 124.579 122.820 0.020 0.000 1.883 142 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 142 A C 2.064 179.586 177.584 -0.103 0.000 1.186 142 A CA 1.442 53.454 52.037 -0.041 0.000 0.624 142 A CB -0.845 18.144 19.000 -0.018 0.000 0.822 142 A HN 0.495 nan 8.150 nan 0.000 0.444 143 I N -0.927 119.606 120.570 -0.061 0.000 2.286 143 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 143 I C 2.541 178.645 176.117 -0.022 0.000 1.115 143 I CA 1.611 62.886 61.300 -0.042 0.000 1.392 143 I CB -0.318 37.691 38.000 0.015 0.000 1.065 143 I HN 0.295 nan 8.210 nan 0.000 0.418 144 K N 0.979 121.368 120.400 -0.018 0.000 2.002 144 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 144 K C 1.963 178.547 176.600 -0.027 0.000 1.048 144 K CA 1.629 57.911 56.287 -0.008 0.000 0.930 144 K CB -0.098 32.392 32.500 -0.016 0.000 0.714 144 K HN 0.335 nan 8.250 nan 0.000 0.438 145 E N -0.715 119.452 120.200 -0.055 0.000 2.333 145 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 145 E C 0.848 177.381 176.600 -0.112 0.000 1.007 145 E CA 0.601 56.954 56.400 -0.078 0.000 0.845 145 E CB -0.015 29.628 29.700 -0.094 0.000 0.766 145 E HN 0.546 nan 8.360 nan 0.000 0.507 146 G N 2.196 110.918 108.800 -0.131 0.000 2.176 146 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.252 146 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.252 146 G C -0.148 174.590 174.900 -0.270 0.000 1.024 146 G CA 0.107 45.103 45.100 -0.173 0.000 0.755 146 G HN 0.169 nan 8.290 nan 0.000 0.507 147 R N -0.562 119.711 120.500 -0.379 0.000 2.537 147 R HA 0.369 4.709 4.340 -0.001 0.000 0.281 147 R C 0.765 176.691 176.300 -0.623 0.000 0.988 147 R CA 0.854 56.565 56.100 -0.650 0.000 1.077 147 R CB 0.701 30.293 30.300 -1.181 0.000 0.932 147 R HN 0.875 nan 8.270 nan 0.000 0.409 148 V N -1.008 118.632 119.914 -0.458 0.000 3.159 148 V HA 0.433 4.553 4.120 -0.001 0.000 0.308 148 V C -0.587 175.459 176.094 -0.080 0.000 1.190 148 V CA -1.320 60.849 62.300 -0.219 0.000 1.037 148 V CB 2.058 33.768 31.823 -0.188 0.000 1.060 148 V HN 0.678 nan 8.190 nan 0.000 0.437 149 K N 2.052 122.448 120.400 -0.007 0.000 2.349 149 K HA 0.263 4.583 4.320 -0.001 0.000 0.288 149 K C 0.147 176.689 176.600 -0.096 0.000 1.058 149 K CA -0.303 55.976 56.287 -0.013 0.000 0.953 149 K CB 0.584 33.049 32.500 -0.059 0.000 0.997 149 K HN 0.829 nan 8.250 nan 0.000 0.477 150 K N 4.267 124.615 120.400 -0.086 0.000 2.448 150 K HA -0.058 4.261 4.320 -0.001 0.000 0.278 150 K C -0.040 176.450 176.600 -0.183 0.000 1.009 150 K CA -0.194 56.031 56.287 -0.104 0.000 0.995 150 K CB 0.432 32.894 32.500 -0.065 0.000 0.917 150 K HN 0.723 nan 8.250 nan 0.000 0.481 151 D N 3.000 123.300 120.400 -0.166 0.000 2.360 151 D HA -0.101 4.539 4.640 -0.001 0.000 0.242 151 D C 0.827 177.014 176.300 -0.187 0.000 1.184 151 D CA 0.049 53.911 54.000 -0.231 0.000 0.930 151 D CB 0.368 41.102 40.800 -0.110 0.000 1.161 151 D HN 0.480 nan 8.370 nan 0.000 0.447 152 Y N 0.392 120.703 120.300 0.018 0.000 2.165 152 Y HA -0.164 4.385 4.550 -0.001 0.000 0.286 152 Y C 2.600 178.533 175.900 0.055 0.000 1.155 152 Y CA 1.222 59.344 58.100 0.035 0.000 1.164 152 Y CB -0.521 37.963 38.460 0.040 0.000 0.978 152 Y HN 0.379 nan 8.280 nan 0.000 0.513 153 K N -0.720 119.794 120.400 0.190 0.000 2.063 153 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 153 K C 2.033 178.712 176.600 0.132 0.000 1.048 153 K CA 1.941 58.324 56.287 0.159 0.000 0.928 153 K CB -0.447 32.079 32.500 0.043 0.000 0.713 153 K HN 0.272 nan 8.250 nan 0.000 0.442 154 T N 1.445 116.042 114.554 0.071 0.000 2.857 154 T HA -0.019 4.330 4.350 -0.001 0.000 0.266 154 T C 1.892 176.625 174.700 0.055 0.000 1.048 154 T CA 0.820 62.949 62.100 0.048 0.000 1.139 154 T CB -0.070 68.802 68.868 0.007 0.000 0.874 154 T HN 0.125 nan 8.240 nan 0.000 0.455 155 I N 0.874 121.480 120.570 0.060 0.000 2.179 155 I HA -0.137 4.032 4.170 -0.001 0.000 0.242 155 I C 2.323 178.489 176.117 0.081 0.000 1.088 155 I CA 0.849 62.187 61.300 0.063 0.000 1.357 155 I CB -0.364 37.685 38.000 0.081 0.000 1.051 155 I HN 0.187 nan 8.210 nan 0.000 0.409 156 L N 0.769 122.065 121.223 0.122 0.000 2.042 156 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 156 L C 2.498 179.428 176.870 0.099 0.000 1.076 156 L CA 1.920 56.831 54.840 0.118 0.000 0.749 156 L CB -0.899 41.259 42.059 0.164 0.000 0.893 156 L HN 0.280 nan 8.230 nan 0.000 0.432 157 Q N -0.616 119.249 119.800 0.107 0.000 2.050 157 Q HA -0.258 4.081 4.340 -0.001 0.000 0.202 157 Q C 2.131 178.167 176.000 0.061 0.000 0.980 157 Q CA 2.127 57.986 55.803 0.092 0.000 0.840 157 Q CB -0.099 28.696 28.738 0.095 0.000 0.898 157 Q HN 0.679 nan 8.270 nan 0.000 0.424 158 E N 0.068 120.294 120.200 0.043 0.000 2.150 158 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 158 E C 1.945 178.544 176.600 -0.001 0.000 0.985 158 E CA 1.004 57.416 56.400 0.019 0.000 0.814 158 E CB 0.046 29.754 29.700 0.012 0.000 0.752 158 E HN 0.425 nan 8.360 nan 0.000 0.466 159 I N 0.766 121.336 120.570 -0.000 0.000 2.162 159 I HA -0.244 3.926 4.170 -0.001 0.000 0.238 159 I C 2.729 178.799 176.117 -0.079 0.000 1.076 159 I CA 1.597 62.870 61.300 -0.045 0.000 1.353 159 I CB -0.649 37.333 38.000 -0.030 0.000 1.063 159 I HN 0.254 nan 8.210 nan 0.000 0.408 160 T N -1.611 112.947 114.554 0.006 0.000 2.833 160 T HA -0.225 4.125 4.350 -0.001 0.000 0.269 160 T C 1.752 176.504 174.700 0.087 0.000 1.054 160 T CA 1.192 63.348 62.100 0.093 0.000 1.135 160 T CB -0.358 68.652 68.868 0.236 0.000 0.869 160 T HN 0.380 nan 8.240 nan 0.000 0.466 161 Q N 0.255 120.085 119.800 0.050 0.000 2.187 161 Q HA 0.051 4.390 4.340 -0.001 0.000 0.199 161 Q C 2.328 178.326 176.000 -0.003 0.000 0.957 161 Q CA 0.998 56.829 55.803 0.047 0.000 0.857 161 Q CB -0.084 28.679 28.738 0.041 0.000 0.929 161 Q HN 0.414 nan 8.270 nan 0.000 0.453 162 K N 1.180 121.550 120.400 -0.050 0.000 2.026 162 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 162 K C 1.870 178.388 176.600 -0.136 0.000 1.048 162 K CA 1.423 57.662 56.287 -0.080 0.000 0.929 162 K CB -0.048 32.396 32.500 -0.093 0.000 0.713 162 K HN -0.018 nan 8.250 nan 0.000 0.439 163 R N -1.132 119.210 120.500 -0.263 0.000 2.060 163 R HA -0.037 4.302 4.340 -0.001 0.000 0.225 163 R C 1.142 177.235 176.300 -0.345 0.000 1.155 163 R CA 1.608 57.418 56.100 -0.483 0.000 0.930 163 R CB -0.237 29.437 30.300 -1.043 0.000 0.829 163 R HN 0.303 nan 8.270 nan 0.000 0.433 164 W N 0.984 122.295 121.300 0.018 0.000 3.239 164 W HA 0.254 4.913 4.660 -0.001 0.000 0.368 164 W C -0.061 176.467 176.519 0.014 0.000 1.154 164 W CA -0.517 56.839 57.345 0.019 0.000 1.860 164 W CB 0.234 29.709 29.460 0.026 0.000 1.094 164 W HN 0.173 nan 8.180 nan 0.000 0.643 165 K N 0.959 121.458 120.400 0.165 0.000 2.975 165 K HA -0.265 4.055 4.320 -0.001 0.000 0.257 165 K C -0.548 176.129 176.600 0.127 0.000 1.005 165 K CA 1.038 57.393 56.287 0.113 0.000 0.738 165 K CB -1.451 31.102 32.500 0.088 0.000 1.236 165 K HN 0.337 nan 8.250 nan 0.000 0.483 166 E N -0.633 119.670 120.200 0.171 0.000 2.340 166 E HA 0.411 4.761 4.350 -0.001 0.000 0.273 166 E C -0.454 176.224 176.600 0.129 0.000 0.891 166 E CA -1.117 55.365 56.400 0.136 0.000 0.757 166 E CB 1.874 31.655 29.700 0.134 0.000 1.231 166 E HN 0.079 nan 8.360 nan 0.000 0.439 167 R N 1.415 121.964 120.500 0.082 0.000 2.596 167 R HA 0.480 4.820 4.340 -0.001 0.000 0.267 167 R C -2.230 174.087 176.300 0.029 0.000 1.026 167 R CA -1.726 54.416 56.100 0.069 0.000 1.087 167 R CB 0.337 30.676 30.300 0.064 0.000 1.132 167 R HN 0.267 nan 8.270 nan 0.000 0.531 168 P HA 0.084 nan 4.420 nan 0.000 0.277 168 P C -1.348 175.818 177.300 -0.223 0.000 1.271 168 P CA -0.488 62.513 63.100 -0.167 0.000 0.795 168 P CB 0.542 32.048 31.700 -0.322 0.000 1.101 169 E N -0.291 119.714 120.200 -0.325 0.000 2.265 169 E HA 0.297 4.646 4.350 -0.001 0.000 0.262 169 E C -1.426 175.012 176.600 -0.270 0.000 0.889 169 E CA -0.680 55.600 56.400 -0.200 0.000 0.789 169 E CB 0.688 30.338 29.700 -0.084 0.000 1.221 169 E HN 0.300 nan 8.360 nan 0.000 0.414 170 Y N 2.347 122.655 120.300 0.013 0.000 2.821 170 Y HA 0.191 4.740 4.550 -0.001 0.000 0.331 170 Y C 0.733 176.635 175.900 0.002 0.000 1.251 170 Y CA -0.894 57.211 58.100 0.009 0.000 1.494 170 Y CB 0.309 38.772 38.460 0.004 0.000 1.493 170 Y HN 0.375 nan 8.280 nan 0.000 0.496 171 R N 2.386 122.943 120.500 0.095 0.000 2.537 171 R HA 0.106 4.446 4.340 -0.001 0.000 0.280 171 R C -0.928 175.417 176.300 0.075 0.000 1.058 171 R CA -0.397 55.742 56.100 0.065 0.000 1.057 171 R CB 0.580 30.899 30.300 0.032 0.000 0.973 171 R HN 0.569 nan 8.270 nan 0.000 0.438 172 L N 5.664 126.923 121.223 0.059 0.000 2.292 172 L HA 0.257 4.597 4.340 -0.001 0.000 0.284 172 L C 0.736 177.644 176.870 0.064 0.000 1.065 172 L CA 0.364 55.242 54.840 0.063 0.000 0.806 172 L CB 1.032 43.120 42.059 0.048 0.000 1.175 172 L HN 0.837 nan 8.230 nan 0.000 0.431 173 I N 2.012 122.627 120.570 0.075 0.000 4.032 173 I HA 0.241 4.411 4.170 -0.001 0.000 0.313 173 I C -0.054 176.101 176.117 0.063 0.000 1.272 173 I CA 0.679 62.015 61.300 0.059 0.000 1.307 173 I CB 0.344 38.374 38.000 0.050 0.000 1.155 173 I HN 0.822 nan 8.210 nan 0.000 0.431 174 S N -0.112 115.642 115.700 0.089 0.000 2.643 174 S HA 0.550 5.020 4.470 -0.001 0.000 0.266 174 S C -0.993 173.664 174.600 0.094 0.000 1.130 174 S CA -0.322 57.922 58.200 0.073 0.000 0.817 174 S CB 1.689 64.912 63.200 0.038 0.000 1.107 174 S HN 0.197 nan 8.310 nan 0.000 0.471 175 V N -1.286 118.637 119.914 0.016 0.000 2.711 175 V HA 0.716 4.836 4.120 -0.001 0.000 0.304 175 V C -0.096 175.923 176.094 -0.125 0.000 1.097 175 V CA -0.658 61.583 62.300 -0.098 0.000 0.906 175 V CB 1.037 32.797 31.823 -0.105 0.000 1.015 175 V HN 1.058 nan 8.190 nan 0.000 0.427 176 E N 3.836 123.937 120.200 -0.165 0.000 2.343 176 E HA 0.392 4.742 4.350 -0.001 0.000 0.223 176 E C 1.339 177.846 176.600 -0.155 0.000 0.977 176 E CA -0.027 56.297 56.400 -0.127 0.000 1.027 176 E CB -0.005 29.641 29.700 -0.090 0.000 1.769 176 E HN 1.009 nan 8.360 nan 0.000 0.531 177 G N 3.604 112.313 108.800 -0.152 0.000 2.469 177 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.229 177 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.229 177 G C -2.144 172.641 174.900 -0.191 0.000 1.222 177 G CA -0.617 44.401 45.100 -0.137 0.000 0.861 177 G HN 0.072 nan 8.290 nan 0.000 0.538 178 P HA 0.037 nan 4.420 nan 0.000 0.273 178 P C 0.652 177.759 177.300 -0.322 0.000 1.250 178 P CA -0.347 62.588 63.100 -0.275 0.000 0.793 178 P CB 0.618 32.228 31.700 -0.150 0.000 1.011 179 H N -0.010 118.860 119.070 -0.333 0.000 2.437 179 H HA -0.189 4.367 4.556 -0.001 0.000 0.296 179 H C 1.992 177.171 175.328 -0.248 0.000 1.121 179 H CA 1.726 57.595 56.048 -0.298 0.000 1.255 179 H CB -0.624 28.948 29.762 -0.317 0.000 1.366 179 H HN 0.549 nan 8.280 nan 0.000 0.512 180 H N 0.541 119.660 119.070 0.081 0.000 2.276 180 H HA 0.040 4.596 4.556 -0.001 0.000 0.301 180 H C 0.756 176.091 175.328 0.012 0.000 1.073 180 H CA 0.861 56.934 56.048 0.041 0.000 1.311 180 H CB 0.307 30.083 29.762 0.024 0.000 1.379 180 H HN 0.040 nan 8.280 nan 0.000 0.494 181 K N 1.912 122.367 120.400 0.091 0.000 2.646 181 K HA 0.269 4.588 4.320 -0.001 0.000 0.210 181 K C -0.241 176.320 176.600 -0.065 0.000 1.020 181 K CA -0.176 56.123 56.287 0.020 0.000 1.040 181 K CB 1.631 34.150 32.500 0.031 0.000 1.253 181 K HN 0.217 nan 8.250 nan 0.000 0.532 182 K N 1.295 121.623 120.400 -0.120 0.000 2.126 182 K HA 0.333 4.653 4.320 -0.001 0.000 0.257 182 K C -0.204 176.211 176.600 -0.308 0.000 1.007 182 K CA -0.362 55.760 56.287 -0.276 0.000 0.928 182 K CB 1.092 33.352 32.500 -0.400 0.000 1.013 182 K HN 0.115 nan 8.250 nan 0.000 0.473 183 K N 1.965 122.111 120.400 -0.423 0.000 2.601 183 K HA 0.292 4.611 4.320 -0.001 0.000 0.249 183 K C -1.471 174.912 176.600 -0.361 0.000 0.966 183 K CA -0.396 55.720 56.287 -0.285 0.000 0.827 183 K CB 0.824 33.242 32.500 -0.136 0.000 1.178 183 K HN 0.272 nan 8.250 nan 0.000 0.437 184 F N 3.102 123.054 119.950 0.003 0.000 2.399 184 F HA 0.530 5.056 4.527 -0.001 0.000 0.328 184 F C 0.421 176.228 175.800 0.012 0.000 1.084 184 F CA -0.728 57.276 58.000 0.006 0.000 1.053 184 F CB 0.985 39.989 39.000 0.007 0.000 1.209 184 F HN 0.217 nan 8.300 nan 0.000 0.502 185 I N 3.139 123.851 120.570 0.236 0.000 2.517 185 I HA 0.259 4.428 4.170 -0.001 0.000 0.280 185 I C -1.116 175.078 176.117 0.130 0.000 1.061 185 I CA -0.514 60.869 61.300 0.139 0.000 1.091 185 I CB 1.638 39.690 38.000 0.086 0.000 1.205 185 I HN 0.291 nan 8.210 nan 0.000 0.459 186 V N 6.040 126.027 119.914 0.121 0.000 2.850 186 V HA 0.483 4.603 4.120 -0.001 0.000 0.315 186 V C -0.378 175.786 176.094 0.117 0.000 1.064 186 V CA -0.186 62.183 62.300 0.116 0.000 0.979 186 V CB 2.235 34.128 31.823 0.117 0.000 1.039 186 V HN 0.784 nan 8.190 nan 0.000 0.452 187 E N 4.308 124.575 120.200 0.111 0.000 2.102 187 E HA 0.620 4.969 4.350 -0.001 0.000 0.263 187 E C -0.491 176.148 176.600 0.064 0.000 0.894 187 E CA -0.664 55.783 56.400 0.079 0.000 0.746 187 E CB 1.397 31.123 29.700 0.044 0.000 1.129 187 E HN 0.964 nan 8.360 nan 0.000 0.416 188 A N 5.054 127.912 122.820 0.062 0.000 2.354 188 A HA 0.389 4.709 4.320 -0.001 0.000 0.269 188 A C -0.277 177.237 177.584 -0.117 0.000 1.109 188 A CA -0.223 51.753 52.037 -0.102 0.000 0.800 188 A CB 0.586 19.596 19.000 0.016 0.000 1.045 188 A HN 0.638 nan 8.150 nan 0.000 0.489 189 K N 1.586 121.860 120.400 -0.210 0.000 2.543 189 K HA 0.607 4.926 4.320 -0.001 0.000 0.255 189 K C -2.358 174.182 176.600 -0.100 0.000 0.934 189 K CA -0.584 55.641 56.287 -0.103 0.000 0.810 189 K CB 1.567 34.017 32.500 -0.084 0.000 1.315 189 K HN 0.585 nan 8.250 nan 0.000 0.433 190 I N 3.678 124.235 120.570 -0.022 0.000 2.607 190 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 190 I C -0.281 175.772 176.117 -0.106 0.000 1.129 190 I CA 0.050 61.339 61.300 -0.019 0.000 1.042 190 I CB 1.573 39.653 38.000 0.134 0.000 1.242 190 I HN 0.840 nan 8.210 nan 0.000 0.421 191 K N 4.076 124.316 120.400 -0.266 0.000 1.824 191 K HA -0.242 4.078 4.320 -0.001 0.000 0.120 191 K C 0.139 176.568 176.600 -0.284 0.000 1.268 191 K CA 1.655 57.710 56.287 -0.386 0.000 0.420 191 K CB -0.787 31.314 32.500 -0.666 0.000 0.586 191 K HN 0.715 nan 8.250 nan 0.000 0.907 192 E N 0.668 120.627 120.200 -0.401 0.000 2.569 192 E HA 0.152 4.502 4.350 -0.001 0.000 0.205 192 E C -0.542 175.815 176.600 -0.405 0.000 1.006 192 E CA 0.113 56.289 56.400 -0.373 0.000 0.985 192 E CB -0.007 29.464 29.700 -0.381 0.000 1.060 192 E HN 0.272 nan 8.360 nan 0.000 0.460 193 Y N 0.727 120.973 120.300 -0.090 0.000 2.330 193 Y HA 0.437 4.987 4.550 -0.001 0.000 0.336 193 Y C 0.594 176.470 175.900 -0.040 0.000 1.036 193 Y CA -0.558 57.518 58.100 -0.040 0.000 1.125 193 Y CB 1.156 39.616 38.460 -0.001 0.000 1.194 193 Y HN -0.240 nan 8.280 nan 0.000 0.469 194 R N 1.045 121.617 120.500 0.121 0.000 2.604 194 R HA 0.682 5.021 4.340 -0.001 0.000 0.281 194 R C -1.044 175.294 176.300 0.062 0.000 1.020 194 R CA -0.920 55.215 56.100 0.059 0.000 0.899 194 R CB 2.090 32.401 30.300 0.018 0.000 1.205 194 R HN 0.717 nan 8.270 nan 0.000 0.450 195 T N -0.541 114.043 114.554 0.051 0.000 2.888 195 T HA 0.703 5.052 4.350 -0.001 0.000 0.288 195 T C -0.416 174.315 174.700 0.050 0.000 1.063 195 T CA -0.973 61.156 62.100 0.048 0.000 1.010 195 T CB 1.364 70.259 68.868 0.045 0.000 1.214 195 T HN 0.279 nan 8.240 nan 0.000 0.533 196 L N 0.174 121.425 121.223 0.047 0.000 2.362 196 L HA 0.808 5.147 4.340 -0.001 0.000 0.271 196 L C 0.316 177.220 176.870 0.056 0.000 1.002 196 L CA -0.919 53.954 54.840 0.055 0.000 0.818 196 L CB 2.284 44.370 42.059 0.044 0.000 1.298 196 L HN 1.053 nan 8.230 nan 0.000 0.420 197 G N 0.785 109.629 108.800 0.073 0.000 2.524 197 G HA2 0.631 4.591 3.960 -0.001 0.000 0.310 197 G HA3 0.631 4.591 3.960 -0.001 0.000 0.310 197 G C -1.840 173.107 174.900 0.077 0.000 1.279 197 G CA -0.228 44.913 45.100 0.068 0.000 0.974 197 G HN 0.559 nan 8.290 nan 0.000 0.484 198 E N 0.274 120.515 120.200 0.069 0.000 2.293 198 E HA 0.705 5.055 4.350 -0.001 0.000 0.270 198 E C -0.218 176.432 176.600 0.083 0.000 0.879 198 E CA -0.769 55.679 56.400 0.080 0.000 0.756 198 E CB 2.312 32.044 29.700 0.053 0.000 1.208 198 E HN 0.943 nan 8.360 nan 0.000 0.428 199 G N 2.174 111.043 108.800 0.116 0.000 2.430 199 G HA2 0.083 4.042 3.960 -0.001 0.000 0.300 199 G HA3 0.083 4.042 3.960 -0.001 0.000 0.300 199 G C -0.266 174.727 174.900 0.156 0.000 1.330 199 G CA -0.511 44.657 45.100 0.112 0.000 0.813 199 G HN 0.472 nan 8.290 nan 0.000 0.487 200 K N -0.495 119.984 120.400 0.133 0.000 1.985 200 K HA 0.031 4.350 4.320 -0.001 0.000 0.210 200 K C 1.546 178.345 176.600 0.332 0.000 1.047 200 K CA 1.842 58.215 56.287 0.144 0.000 0.932 200 K CB -0.289 32.270 32.500 0.099 0.000 0.716 200 K HN 0.563 nan 8.250 nan 0.000 0.439 201 S N -0.059 115.811 115.700 0.282 0.000 2.681 201 S HA 0.247 4.716 4.470 -0.001 0.000 0.299 201 S C 0.681 175.292 174.600 0.019 0.000 1.113 201 S CA -0.976 57.367 58.200 0.237 0.000 1.013 201 S CB 2.371 65.621 63.200 0.084 0.000 1.076 201 S HN 0.138 nan 8.310 nan 0.000 0.534 202 K N 1.091 121.245 120.400 -0.409 0.000 2.020 202 K HA -0.199 4.120 4.320 -0.001 0.000 0.212 202 K C 2.092 178.556 176.600 -0.226 0.000 1.050 202 K CA 1.754 57.739 56.287 -0.503 0.000 0.929 202 K CB -0.362 31.807 32.500 -0.551 0.000 0.714 202 K HN 0.705 nan 8.250 nan 0.000 0.443 203 K N 0.914 121.211 120.400 -0.171 0.000 2.032 203 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 203 K C 2.107 178.655 176.600 -0.086 0.000 1.048 203 K CA 2.048 58.253 56.287 -0.137 0.000 0.927 203 K CB -0.140 32.301 32.500 -0.097 0.000 0.712 203 K HN 0.281 nan 8.250 nan 0.000 0.441 204 E N -0.076 120.106 120.200 -0.029 0.000 2.049 204 E HA -0.260 4.090 4.350 -0.001 0.000 0.198 204 E C 1.824 178.438 176.600 0.024 0.000 1.007 204 E CA 1.435 57.845 56.400 0.017 0.000 0.809 204 E CB -0.238 29.495 29.700 0.054 0.000 0.749 204 E HN 0.436 nan 8.360 nan 0.000 0.450 205 A N 1.146 123.988 122.820 0.036 0.000 1.892 205 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 205 A C 1.958 179.556 177.584 0.025 0.000 1.188 205 A CA 2.032 54.102 52.037 0.055 0.000 0.631 205 A CB -0.774 18.284 19.000 0.098 0.000 0.822 205 A HN 0.434 nan 8.150 nan 0.000 0.447 206 E N -0.490 119.678 120.200 -0.054 0.000 2.070 206 E HA -0.265 4.085 4.350 -0.001 0.000 0.197 206 E C 2.285 178.861 176.600 -0.041 0.000 1.004 206 E CA 1.422 57.737 56.400 -0.142 0.000 0.805 206 E CB -0.268 29.130 29.700 -0.504 0.000 0.744 206 E HN 0.614 nan 8.360 nan 0.000 0.451 207 Q N 0.447 120.232 119.800 -0.024 0.000 2.061 207 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 207 Q C 2.211 178.256 176.000 0.075 0.000 0.984 207 Q CA 1.118 56.968 55.803 0.078 0.000 0.846 207 Q CB -0.303 28.500 28.738 0.109 0.000 0.902 207 Q HN 0.255 nan 8.270 nan 0.000 0.421 208 R N 0.481 121.006 120.500 0.041 0.000 2.080 208 R HA -0.105 4.234 4.340 -0.001 0.000 0.236 208 R C 2.223 178.524 176.300 0.002 0.000 1.137 208 R CA 1.459 57.560 56.100 0.002 0.000 0.943 208 R CB -1.051 29.264 30.300 0.025 0.000 0.846 208 R HN 0.311 nan 8.270 nan 0.000 0.431 209 A N 1.288 124.149 122.820 0.068 0.000 1.908 209 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 209 A C 2.445 180.101 177.584 0.119 0.000 1.181 209 A CA 1.993 54.093 52.037 0.105 0.000 0.627 209 A CB -0.629 18.479 19.000 0.181 0.000 0.818 209 A HN 0.399 nan 8.150 nan 0.000 0.445 210 A N -0.326 122.608 122.820 0.190 0.000 1.902 210 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 210 A C 2.043 179.664 177.584 0.062 0.000 1.181 210 A CA 1.877 54.036 52.037 0.204 0.000 0.623 210 A CB -0.549 18.627 19.000 0.294 0.000 0.818 210 A HN 0.714 nan 8.150 nan 0.000 0.443 211 E N -0.249 119.892 120.200 -0.099 0.000 2.031 211 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 211 E C 1.789 178.274 176.600 -0.191 0.000 0.994 211 E CA 1.386 57.555 56.400 -0.384 0.000 0.800 211 E CB -0.141 29.039 29.700 -0.866 0.000 0.752 211 E HN 0.553 nan 8.360 nan 0.000 0.447 212 E N 0.645 120.775 120.200 -0.118 0.000 2.110 212 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 212 E C 2.172 178.758 176.600 -0.022 0.000 0.988 212 E CA 0.606 56.971 56.400 -0.058 0.000 0.804 212 E CB -0.396 29.288 29.700 -0.026 0.000 0.745 212 E HN 0.299 nan 8.360 nan 0.000 0.458 213 L N 0.923 122.147 121.223 0.002 0.000 2.201 213 L HA -0.033 4.307 4.340 -0.001 0.000 0.212 213 L C 2.035 178.905 176.870 0.001 0.000 1.105 213 L CA 1.084 55.934 54.840 0.017 0.000 0.775 213 L CB -0.299 41.785 42.059 0.042 0.000 0.913 213 L HN 0.013 nan 8.230 nan 0.000 0.440 214 I N -0.782 119.791 120.570 0.004 0.000 2.252 214 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 214 I C 2.330 178.437 176.117 -0.016 0.000 1.102 214 I CA 1.105 62.411 61.300 0.009 0.000 1.385 214 I CB -0.315 37.713 38.000 0.046 0.000 1.064 214 I HN 0.224 nan 8.210 nan 0.000 0.414 215 K N 0.704 121.090 120.400 -0.023 0.000 2.009 215 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 215 K C 2.098 178.678 176.600 -0.034 0.000 1.049 215 K CA 1.443 57.717 56.287 -0.022 0.000 0.929 215 K CB -0.492 31.995 32.500 -0.022 0.000 0.714 215 K HN 0.108 nan 8.250 nan 0.000 0.440 216 L N 1.239 122.439 121.223 -0.039 0.000 2.263 216 L HA -0.159 4.180 4.340 -0.001 0.000 0.216 216 L C 1.715 178.490 176.870 -0.158 0.000 1.111 216 L CA 1.413 56.215 54.840 -0.064 0.000 0.773 216 L CB -0.047 41.991 42.059 -0.035 0.000 0.906 216 L HN 0.180 nan 8.230 nan 0.000 0.439 217 L N -1.681 119.453 121.223 -0.148 0.000 2.585 217 L HA 0.037 4.377 4.340 -0.001 0.000 0.226 217 L C 1.983 178.783 176.870 -0.116 0.000 1.113 217 L CA 0.064 54.792 54.840 -0.187 0.000 0.876 217 L CB -0.206 41.776 42.059 -0.129 0.000 1.072 217 L HN 0.281 nan 8.230 nan 0.000 0.468 218 E N 0.690 120.847 120.200 -0.072 0.000 2.158 218 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 218 E C 1.593 178.172 176.600 -0.035 0.000 0.982 218 E CA 1.094 57.467 56.400 -0.044 0.000 0.823 218 E CB 0.187 29.876 29.700 -0.019 0.000 0.766 218 E HN 0.599 nan 8.360 nan 0.000 0.468 219 E N 0.728 120.908 120.200 -0.033 0.000 2.385 219 E HA 0.039 4.388 4.350 -0.001 0.000 0.194 219 E C 1.080 177.674 176.600 -0.009 0.000 1.013 219 E CA 0.167 56.560 56.400 -0.013 0.000 0.866 219 E CB 0.380 30.080 29.700 0.000 0.000 0.832 219 E HN -0.111 nan 8.360 nan 0.000 0.500 220 S N 0.000 115.676 115.700 -0.041 0.000 2.498 220 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 220 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 220 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517