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 1rwt_1_G DATA FIRST_RESID 14 DATA SEQUENCE SPWYGPDRVK YLGPFSGESP SYLTGEFPGD YGWDTAGLSA DPETFAKNRE DATA SEQUENCE LEVIHCRWAM LGALGCVFPE LLARNGVKFG EAVWFKAGSQ IFSEGGLDYL DATA SEQUENCE GNPSLVHAQS ILAIWACQVI LMGAVEGYRI AGGPLGEVVD PLYPGGSFDP DATA SEQUENCE LGLADDPEAF AELKVKEIKN GRLAMFSMFG FFVQAIVTGK GPLENLADHL DATA SEQUENCE ADPVNNNAWN FATNFVPG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.464 174.600 -0.227 0.000 1.055 14 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 14 S CB 0.000 63.230 63.200 0.049 0.000 0.593 15 P HA 0.258 nan 4.420 nan 0.000 0.249 15 P C 0.019 176.863 177.300 -0.760 0.000 1.229 15 P CA 0.339 62.997 63.100 -0.737 0.000 0.788 15 P CB -0.363 30.721 31.700 -1.027 0.000 1.072 16 W N -1.479 119.742 121.300 -0.132 0.000 3.058 16 W HA 0.270 4.930 4.660 -0.000 0.000 0.306 16 W C 0.251 176.453 176.519 -0.529 0.000 1.188 16 W CA -0.548 56.590 57.345 -0.346 0.000 1.651 16 W CB 0.080 29.334 29.460 -0.344 0.000 1.051 16 W HN -0.200 nan 8.180 nan 0.000 0.592 17 Y N 0.373 120.701 120.300 0.048 0.000 2.609 17 Y HA 0.666 5.216 4.550 -0.000 0.000 0.342 17 Y C 0.868 176.745 175.900 -0.038 0.000 1.058 17 Y CA -0.762 57.343 58.100 0.009 0.000 1.055 17 Y CB 1.444 39.906 38.460 0.004 0.000 1.292 17 Y HN -0.016 nan 8.280 nan 0.000 0.476 18 G N 0.949 109.836 108.800 0.145 0.000 2.698 18 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.225 18 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.225 18 G C -2.515 172.395 174.900 0.016 0.000 1.345 18 G CA -0.638 44.495 45.100 0.054 0.000 0.871 18 G HN 0.464 nan 8.290 nan 0.000 0.540 19 P HA 0.153 nan 4.420 nan 0.000 0.225 19 P C 0.594 177.877 177.300 -0.027 0.000 1.156 19 P CA 1.357 64.450 63.100 -0.010 0.000 0.787 19 P CB 0.177 31.870 31.700 -0.011 0.000 0.802 20 D N -0.392 119.983 120.400 -0.042 0.000 2.615 20 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 20 D C 0.544 176.783 176.300 -0.102 0.000 1.233 20 D CA -0.051 53.910 54.000 -0.066 0.000 0.829 20 D CB 0.087 40.846 40.800 -0.069 0.000 1.024 20 D HN 0.346 nan 8.370 nan 0.000 0.490 21 R N -0.119 120.321 120.500 -0.099 0.000 2.560 21 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 21 R C 0.651 176.850 176.300 -0.169 0.000 1.074 21 R CA -0.744 55.259 56.100 -0.161 0.000 1.140 21 R CB 0.624 30.843 30.300 -0.136 0.000 1.073 21 R HN -0.160 nan 8.270 nan 0.000 0.527 22 V N -0.763 119.004 119.914 -0.245 0.000 2.843 22 V HA 0.250 4.370 4.120 -0.000 0.000 0.305 22 V C -0.295 175.740 176.094 -0.098 0.000 1.065 22 V CA -0.452 61.749 62.300 -0.166 0.000 1.116 22 V CB 0.462 32.195 31.823 -0.151 0.000 0.968 22 V HN 0.682 nan 8.190 nan 0.000 0.487 23 K N 2.846 123.297 120.400 0.085 0.000 2.340 23 K HA 0.315 4.635 4.320 -0.000 0.000 0.244 23 K C 0.392 177.220 176.600 0.381 0.000 0.973 23 K CA -0.354 56.084 56.287 0.252 0.000 0.828 23 K CB 1.649 34.240 32.500 0.152 0.000 1.226 23 K HN 0.881 nan 8.250 nan 0.000 0.437 24 Y N -0.524 119.920 120.300 0.239 0.000 2.403 24 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 24 Y C 0.817 176.665 175.900 -0.087 0.000 1.143 24 Y CA 1.081 59.188 58.100 0.011 0.000 1.257 24 Y CB -0.105 38.249 38.460 -0.176 0.000 0.984 24 Y HN 0.320 nan 8.280 nan 0.000 0.550 25 L N 1.017 121.876 121.223 -0.605 0.000 2.818 25 L HA 0.383 4.722 4.340 -0.000 0.000 0.243 25 L C 1.489 178.279 176.870 -0.133 0.000 1.185 25 L CA 0.062 54.599 54.840 -0.505 0.000 0.988 25 L CB -0.230 41.448 42.059 -0.636 0.000 1.292 25 L HN 0.636 nan 8.230 nan 0.000 0.519 26 G N 1.738 110.488 108.800 -0.083 0.000 2.611 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.301 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.301 26 G C -1.595 173.225 174.900 -0.133 0.000 1.233 26 G CA 0.307 45.368 45.100 -0.065 0.000 0.993 26 G HN 0.271 nan 8.290 nan 0.000 0.553 27 P HA 0.130 nan 4.420 nan 0.000 0.222 27 P C 1.361 178.410 177.300 -0.418 0.000 1.147 27 P CA 1.261 64.121 63.100 -0.401 0.000 0.790 27 P CB -0.143 31.194 31.700 -0.604 0.000 0.780 28 F N -1.482 118.407 119.950 -0.101 0.000 2.765 28 F HA 0.117 4.643 4.527 -0.000 0.000 0.302 28 F C 1.969 177.689 175.800 -0.133 0.000 1.111 28 F CA 0.102 58.036 58.000 -0.110 0.000 1.359 28 F CB -0.570 38.354 39.000 -0.126 0.000 1.097 28 F HN -0.191 nan 8.300 nan 0.000 0.577 29 S N 0.236 115.928 115.700 -0.014 0.000 2.440 29 S HA 0.001 4.471 4.470 -0.000 0.000 0.238 29 S C 1.923 176.535 174.600 0.020 0.000 1.010 29 S CA 0.700 58.874 58.200 -0.044 0.000 0.972 29 S CB -0.858 62.328 63.200 -0.022 0.000 0.774 29 S HN 0.667 nan 8.310 nan 0.000 0.501 30 G N 1.695 110.508 108.800 0.021 0.000 2.581 30 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.291 30 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.291 30 G C -0.228 174.690 174.900 0.029 0.000 1.277 30 G CA 0.218 45.335 45.100 0.028 0.000 0.959 30 G HN 0.495 nan 8.290 nan 0.000 0.554 31 E N 0.457 120.676 120.200 0.031 0.000 2.180 31 E HA 0.438 4.788 4.350 -0.000 0.000 0.283 31 E C 0.705 177.323 176.600 0.029 0.000 1.061 31 E CA 0.339 56.753 56.400 0.024 0.000 0.861 31 E CB 0.430 30.140 29.700 0.017 0.000 1.056 31 E HN 0.660 nan 8.360 nan 0.000 0.407 32 S N 4.774 120.486 115.700 0.019 0.000 2.585 32 S HA 0.254 4.724 4.470 -0.000 0.000 0.273 32 S C -2.243 172.312 174.600 -0.075 0.000 1.339 32 S CA -1.242 56.960 58.200 0.003 0.000 1.028 32 S CB 0.594 63.799 63.200 0.009 0.000 0.906 32 S HN 0.376 nan 8.310 nan 0.000 0.528 33 P HA 0.076 nan 4.420 nan 0.000 0.264 33 P C 0.740 177.816 177.300 -0.372 0.000 1.193 33 P CA -0.048 62.820 63.100 -0.386 0.000 0.763 33 P CB 0.567 31.794 31.700 -0.788 0.000 0.810 34 S N 2.687 118.258 115.700 -0.215 0.000 2.402 34 S HA -0.264 4.206 4.470 -0.000 0.000 0.233 34 S C 1.598 176.185 174.600 -0.022 0.000 1.030 34 S CA 1.464 59.624 58.200 -0.065 0.000 1.003 34 S CB -1.434 61.786 63.200 0.034 0.000 0.813 34 S HN 0.611 nan 8.310 nan 0.000 0.477 35 Y N 0.534 120.835 120.300 0.002 0.000 2.546 35 Y HA 0.540 5.090 4.550 -0.000 0.000 0.287 35 Y C 0.721 176.634 175.900 0.022 0.000 1.158 35 Y CA -0.662 57.444 58.100 0.011 0.000 1.307 35 Y CB -0.361 38.076 38.460 -0.038 0.000 1.036 35 Y HN 0.130 nan 8.280 nan 0.000 0.532 36 L N 2.701 123.798 121.223 -0.210 0.000 2.407 36 L HA 0.240 4.580 4.340 -0.000 0.000 0.261 36 L C 0.856 177.744 176.870 0.030 0.000 1.108 36 L CA -0.151 54.657 54.840 -0.053 0.000 0.995 36 L CB 0.644 42.595 42.059 -0.179 0.000 1.349 36 L HN 0.329 nan 8.230 nan 0.000 0.423 37 T N -2.923 111.699 114.554 0.113 0.000 3.144 37 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 37 T C 1.240 175.982 174.700 0.070 0.000 1.089 37 T CA 0.369 62.514 62.100 0.075 0.000 0.989 37 T CB 0.252 69.165 68.868 0.076 0.000 0.992 37 T HN 0.725 nan 8.240 nan 0.000 0.540 38 G N 1.384 110.245 108.800 0.102 0.000 2.171 38 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.238 38 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.238 38 G C 0.304 175.278 174.900 0.123 0.000 1.039 38 G CA 0.430 45.585 45.100 0.092 0.000 0.759 38 G HN 0.635 nan 8.290 nan 0.000 0.501 39 E N -1.236 118.991 120.200 0.046 0.000 2.127 39 E HA 0.295 4.645 4.350 -0.000 0.000 0.191 39 E C 0.503 176.955 176.600 -0.247 0.000 0.964 39 E CA -0.028 56.254 56.400 -0.198 0.000 0.832 39 E CB 0.190 29.566 29.700 -0.540 0.000 0.790 39 E HN 0.436 nan 8.360 nan 0.000 0.465 40 F N 1.130 121.213 119.950 0.222 0.000 2.440 40 F HA 0.427 4.954 4.527 -0.000 0.000 0.328 40 F C -2.043 173.818 175.800 0.102 0.000 1.070 40 F CA -2.973 55.132 58.000 0.176 0.000 1.011 40 F CB 0.431 39.479 39.000 0.080 0.000 1.226 40 F HN -0.137 nan 8.300 nan 0.000 0.491 41 P HA 0.165 nan 4.420 nan 0.000 0.267 41 P C 0.465 177.809 177.300 0.073 0.000 1.200 41 P CA 0.698 63.811 63.100 0.022 0.000 0.772 41 P CB 0.478 32.224 31.700 0.078 0.000 0.855 42 G N 1.554 110.366 108.800 0.019 0.000 2.168 42 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.257 42 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.257 42 G C 0.151 175.248 174.900 0.328 0.000 0.997 42 G CA 0.074 45.304 45.100 0.217 0.000 0.708 42 G HN 0.677 nan 8.290 nan 0.000 0.520 43 D N -0.093 120.422 120.400 0.191 0.000 2.470 43 D HA 0.296 4.936 4.640 -0.000 0.000 0.226 43 D C 0.588 176.999 176.300 0.186 0.000 1.196 43 D CA -0.528 53.608 54.000 0.227 0.000 0.979 43 D CB -0.214 40.711 40.800 0.207 0.000 1.059 43 D HN 0.320 nan 8.370 nan 0.000 0.515 44 Y N 1.118 121.510 120.300 0.152 0.000 2.495 44 Y HA 0.245 4.795 4.550 -0.000 0.000 0.293 44 Y C 1.923 177.949 175.900 0.209 0.000 1.186 44 Y CA 0.080 58.291 58.100 0.185 0.000 1.266 44 Y CB 0.269 38.866 38.460 0.228 0.000 1.101 44 Y HN 0.588 nan 8.280 nan 0.000 0.517 45 G N -0.182 108.773 108.800 0.259 0.000 2.246 45 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.273 45 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.273 45 G C -0.470 174.531 174.900 0.168 0.000 1.055 45 G CA 0.064 45.266 45.100 0.169 0.000 0.851 45 G HN 0.381 nan 8.290 nan 0.000 0.500 46 W N 0.996 122.180 121.300 -0.193 0.000 2.318 46 W HA 0.674 5.334 4.660 -0.000 0.000 0.315 46 W C -0.614 175.714 176.519 -0.319 0.000 1.033 46 W CA -1.662 55.355 57.345 -0.546 0.000 1.275 46 W CB 1.377 30.252 29.460 -0.976 0.000 1.250 46 W HN 0.098 nan 8.180 nan 0.000 0.421 47 D N 3.312 123.612 120.400 -0.167 0.000 3.602 47 D HA -0.034 4.606 4.640 -0.000 0.000 0.275 47 D C 1.236 177.489 176.300 -0.078 0.000 1.348 47 D CA 0.560 54.410 54.000 -0.250 0.000 0.768 47 D CB -0.215 40.520 40.800 -0.109 0.000 1.373 47 D HN 0.270 nan 8.370 nan 0.000 0.683 48 T N -2.434 112.119 114.554 -0.002 0.000 2.977 48 T HA -0.025 4.325 4.350 -0.000 0.000 0.271 48 T C 1.663 176.389 174.700 0.042 0.000 1.105 48 T CA 0.984 63.151 62.100 0.110 0.000 1.116 48 T CB 0.112 69.135 68.868 0.259 0.000 0.878 48 T HN 0.195 nan 8.240 nan 0.000 0.509 49 A N 0.803 123.602 122.820 -0.036 0.000 2.238 49 A HA 0.609 4.929 4.320 -0.000 0.000 0.210 49 A C 1.979 179.545 177.584 -0.030 0.000 1.179 49 A CA 0.414 52.429 52.037 -0.037 0.000 0.827 49 A CB -0.926 18.024 19.000 -0.083 0.000 0.856 49 A HN 1.206 nan 8.150 nan 0.000 0.488 50 G N -0.175 108.622 108.800 -0.005 0.000 2.249 50 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 50 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 50 G C 0.672 175.530 174.900 -0.070 0.000 1.036 50 G CA 0.590 45.709 45.100 0.032 0.000 0.824 50 G HN 0.489 nan 8.290 nan 0.000 0.504 51 L N -0.555 120.608 121.223 -0.099 0.000 2.376 51 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 51 L C 2.043 178.824 176.870 -0.148 0.000 1.133 51 L CA 1.423 56.190 54.840 -0.121 0.000 0.816 51 L CB 0.085 42.066 42.059 -0.130 0.000 0.933 51 L HN 0.308 nan 8.230 nan 0.000 0.449 52 S N -0.819 114.759 115.700 -0.203 0.000 2.664 52 S HA 0.302 4.772 4.470 -0.000 0.000 0.245 52 S C 1.692 175.875 174.600 -0.695 0.000 1.019 52 S CA 0.239 58.264 58.200 -0.292 0.000 0.996 52 S CB 0.838 63.842 63.200 -0.326 0.000 0.878 52 S HN 0.329 nan 8.310 nan 0.000 0.493 53 A N 1.755 124.057 122.820 -0.865 0.000 1.940 53 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 53 A C 1.168 178.336 177.584 -0.693 0.000 1.176 53 A CA 1.175 52.408 52.037 -1.340 0.000 0.631 53 A CB -0.239 18.380 19.000 -0.635 0.000 0.814 53 A HN 0.477 nan 8.150 nan 0.000 0.446 54 D N -0.316 119.874 120.400 -0.350 0.000 2.317 54 D HA 0.146 4.786 4.640 -0.000 0.000 0.252 54 D C -1.472 174.794 176.300 -0.057 0.000 1.174 54 D CA -1.809 52.096 54.000 -0.159 0.000 0.866 54 D CB 1.262 42.003 40.800 -0.098 0.000 1.127 54 D HN 0.100 nan 8.370 nan 0.000 0.467 55 P HA -0.177 nan 4.420 nan 0.000 0.217 55 P C 1.082 178.440 177.300 0.097 0.000 1.148 55 P CA 1.052 64.239 63.100 0.145 0.000 0.828 55 P CB 0.582 32.364 31.700 0.137 0.000 0.783 56 E N -0.458 119.765 120.200 0.038 0.000 2.047 56 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 56 E C 1.983 178.583 176.600 0.001 0.000 0.987 56 E CA 1.764 58.170 56.400 0.009 0.000 0.799 56 E CB -0.426 29.274 29.700 -0.000 0.000 0.752 56 E HN 0.158 nan 8.360 nan 0.000 0.449 57 T N 0.783 115.342 114.554 0.008 0.000 2.867 57 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 57 T C 1.383 176.118 174.700 0.057 0.000 1.057 57 T CA 0.842 62.944 62.100 0.003 0.000 1.136 57 T CB -0.329 68.525 68.868 -0.023 0.000 0.874 57 T HN 0.179 nan 8.240 nan 0.000 0.466 58 F N 2.782 122.663 119.950 -0.116 0.000 2.102 58 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 58 F C 2.455 178.153 175.800 -0.170 0.000 1.105 58 F CA 0.600 58.525 58.000 -0.126 0.000 1.239 58 F CB -1.195 37.750 39.000 -0.091 0.000 0.991 58 F HN 0.168 nan 8.300 nan 0.000 0.474 59 A N 0.852 123.531 122.820 -0.236 0.000 1.883 59 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 59 A C 2.332 179.775 177.584 -0.236 0.000 1.186 59 A CA 1.814 53.623 52.037 -0.379 0.000 0.624 59 A CB -0.661 18.208 19.000 -0.219 0.000 0.822 59 A HN 0.306 nan 8.150 nan 0.000 0.444 60 K N -0.030 120.299 120.400 -0.118 0.000 2.057 60 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 60 K C 1.634 178.191 176.600 -0.072 0.000 1.049 60 K CA 1.340 57.580 56.287 -0.079 0.000 0.931 60 K CB -0.558 31.914 32.500 -0.046 0.000 0.714 60 K HN 0.457 nan 8.250 nan 0.000 0.440 61 N N 0.952 119.624 118.700 -0.046 0.000 2.244 61 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 61 N C 1.763 177.238 175.510 -0.059 0.000 1.016 61 N CA 0.757 53.787 53.050 -0.033 0.000 0.866 61 N CB -0.115 38.386 38.487 0.022 0.000 0.980 61 N HN 0.215 nan 8.380 nan 0.000 0.430 62 R N 0.962 121.381 120.500 -0.134 0.000 2.115 62 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 62 R C 1.691 177.909 176.300 -0.137 0.000 1.111 62 R CA 0.907 56.894 56.100 -0.189 0.000 0.976 62 R CB -0.015 30.011 30.300 -0.457 0.000 0.870 62 R HN 0.461 nan 8.270 nan 0.000 0.445 63 E N 0.574 120.695 120.200 -0.131 0.000 2.072 63 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 63 E C 2.109 178.692 176.600 -0.028 0.000 0.982 63 E CA 0.738 57.080 56.400 -0.097 0.000 0.803 63 E CB -0.060 29.585 29.700 -0.091 0.000 0.755 63 E HN 0.232 nan 8.360 nan 0.000 0.453 64 L N 1.179 122.397 121.223 -0.009 0.000 2.042 64 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 64 L C 2.666 179.588 176.870 0.086 0.000 1.076 64 L CA 1.372 56.252 54.840 0.065 0.000 0.749 64 L CB -0.312 41.737 42.059 -0.017 0.000 0.893 64 L HN 0.189 nan 8.230 nan 0.000 0.432 65 E N -0.141 120.053 120.200 -0.010 0.000 2.031 65 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 65 E C 2.232 178.863 176.600 0.051 0.000 0.994 65 E CA 1.551 57.948 56.400 -0.005 0.000 0.800 65 E CB 0.108 29.793 29.700 -0.025 0.000 0.752 65 E HN 0.233 nan 8.360 nan 0.000 0.447 66 V N 1.534 121.455 119.914 0.013 0.000 2.358 66 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 66 V C 2.397 178.500 176.094 0.015 0.000 1.047 66 V CA 1.154 63.450 62.300 -0.006 0.000 1.035 66 V CB -0.365 31.401 31.823 -0.093 0.000 0.658 66 V HN 0.381 nan 8.190 nan 0.000 0.452 67 I N -0.191 120.405 120.570 0.042 0.000 2.179 67 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 67 I C 2.410 178.653 176.117 0.210 0.000 1.088 67 I CA 1.897 63.251 61.300 0.091 0.000 1.357 67 I CB -1.428 36.641 38.000 0.115 0.000 1.051 67 I HN 0.380 nan 8.210 nan 0.000 0.409 68 H N -0.317 118.826 119.070 0.122 0.000 2.387 68 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 68 H C 2.511 177.914 175.328 0.125 0.000 1.099 68 H CA 1.986 58.121 56.048 0.145 0.000 1.315 68 H CB -0.295 29.509 29.762 0.069 0.000 1.380 68 H HN 0.288 nan 8.280 nan 0.000 0.513 69 C N 0.071 119.478 119.300 0.178 0.000 2.413 69 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 69 C C 2.699 177.717 174.990 0.046 0.000 1.228 69 C CA 1.150 60.221 59.018 0.088 0.000 1.731 69 C CB -0.711 27.057 27.740 0.047 0.000 2.042 69 C HN 0.583 nan 8.230 nan 0.000 0.468 70 R N -1.072 119.425 120.500 -0.004 0.000 2.091 70 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 70 R C 2.084 178.302 176.300 -0.137 0.000 1.136 70 R CA 1.975 58.008 56.100 -0.112 0.000 0.959 70 R CB -0.368 29.803 30.300 -0.215 0.000 0.856 70 R HN 0.668 nan 8.270 nan 0.000 0.437 71 W N 0.323 121.596 121.300 -0.045 0.000 2.363 71 W HA -0.101 4.559 4.660 -0.000 0.000 0.296 71 W C 2.455 178.948 176.519 -0.043 0.000 1.212 71 W CA 1.031 58.344 57.345 -0.052 0.000 1.260 71 W CB -0.104 29.300 29.460 -0.094 0.000 1.131 71 W HN 0.183 nan 8.180 nan 0.000 0.530 72 A N -0.632 122.295 122.820 0.178 0.000 1.968 72 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 72 A C 1.873 179.457 177.584 0.000 0.000 1.169 72 A CA 1.255 53.332 52.037 0.067 0.000 0.638 72 A CB -0.617 18.407 19.000 0.041 0.000 0.812 72 A HN 0.238 nan 8.150 nan 0.000 0.446 73 M N -0.708 118.890 119.600 -0.002 0.000 2.175 73 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 73 M C 1.985 178.271 176.300 -0.023 0.000 1.063 73 M CA 1.216 56.500 55.300 -0.027 0.000 1.119 73 M CB -0.373 32.208 32.600 -0.033 0.000 1.377 73 M HN 0.367 nan 8.290 nan 0.000 0.415 74 L N -0.785 120.424 121.223 -0.022 0.000 2.109 74 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 74 L C 2.631 179.526 176.870 0.041 0.000 1.086 74 L CA 1.125 55.957 54.840 -0.013 0.000 0.760 74 L CB -1.003 41.023 42.059 -0.054 0.000 0.910 74 L HN 0.377 nan 8.230 nan 0.000 0.437 75 G N -0.529 108.311 108.800 0.068 0.000 2.402 75 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 75 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 75 G C 1.777 176.675 174.900 -0.003 0.000 1.162 75 G CA 0.726 45.861 45.100 0.057 0.000 0.777 75 G HN 0.435 nan 8.290 nan 0.000 0.539 76 A N 0.563 123.351 122.820 -0.053 0.000 1.877 76 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 76 A C 2.346 179.987 177.584 0.094 0.000 1.186 76 A CA 1.693 53.697 52.037 -0.055 0.000 0.620 76 A CB -0.533 18.375 19.000 -0.154 0.000 0.822 76 A HN 0.426 nan 8.150 nan 0.000 0.443 77 L N 0.227 121.486 121.223 0.060 0.000 2.046 77 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 77 L C 2.377 179.321 176.870 0.123 0.000 1.077 77 L CA 2.420 57.312 54.840 0.087 0.000 0.747 77 L CB -1.184 40.888 42.059 0.022 0.000 0.896 77 L HN 0.304 nan 8.230 nan 0.000 0.432 78 G N -1.589 107.268 108.800 0.095 0.000 2.408 78 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 78 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 78 G C 1.596 176.585 174.900 0.148 0.000 1.150 78 G CA 0.923 46.095 45.100 0.120 0.000 0.776 78 G HN 0.529 nan 8.290 nan 0.000 0.542 79 C N -0.270 119.109 119.300 0.133 0.000 2.440 79 C HA 0.062 4.522 4.460 -0.000 0.000 0.278 79 C C 3.039 178.094 174.990 0.108 0.000 1.295 79 C CA 0.652 59.744 59.018 0.123 0.000 1.738 79 C CB -0.662 27.032 27.740 -0.076 0.000 1.987 79 C HN 0.285 nan 8.230 nan 0.000 0.492 80 V N -0.455 119.544 119.914 0.141 0.000 2.446 80 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 80 V C 2.011 178.167 176.094 0.105 0.000 1.039 80 V CA 1.514 63.877 62.300 0.106 0.000 1.045 80 V CB -0.796 31.130 31.823 0.172 0.000 0.681 80 V HN 0.418 nan 8.190 nan 0.000 0.459 81 F N 1.723 121.676 119.950 0.005 0.000 2.027 81 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 81 F C 0.032 175.786 175.800 -0.077 0.000 1.129 81 F CA 2.633 60.630 58.000 -0.005 0.000 1.195 81 F CB -1.719 37.294 39.000 0.022 0.000 0.960 81 F HN 0.219 nan 8.300 nan 0.000 0.485 82 P HA -0.233 nan 4.420 nan 0.000 0.216 82 P C 1.399 178.359 177.300 -0.566 0.000 1.153 82 P CA 2.273 65.001 63.100 -0.620 0.000 0.858 82 P CB -0.186 31.053 31.700 -0.770 0.000 0.789 83 E N -0.920 119.093 120.200 -0.311 0.000 2.268 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 83 E C 1.754 178.275 176.600 -0.133 0.000 0.995 83 E CA 0.459 56.738 56.400 -0.201 0.000 0.836 83 E CB -0.421 29.203 29.700 -0.128 0.000 0.763 83 E HN 0.039 nan 8.360 nan 0.000 0.491 84 L N 0.475 121.606 121.223 -0.154 0.000 2.068 84 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 84 L C 1.993 178.780 176.870 -0.137 0.000 1.076 84 L CA 1.424 56.184 54.840 -0.133 0.000 0.753 84 L CB -0.270 41.695 42.059 -0.157 0.000 0.910 84 L HN 0.193 nan 8.230 nan 0.000 0.439 85 L N -0.544 120.563 121.223 -0.193 0.000 2.141 85 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 85 L C 2.626 179.553 176.870 0.096 0.000 1.094 85 L CA 0.936 55.737 54.840 -0.064 0.000 0.763 85 L CB -0.931 41.130 42.059 0.003 0.000 0.908 85 L HN 0.356 nan 8.230 nan 0.000 0.437 86 A N 0.257 123.171 122.820 0.157 0.000 1.930 86 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 86 A C 2.276 179.893 177.584 0.055 0.000 1.175 86 A CA 1.150 53.293 52.037 0.177 0.000 0.627 86 A CB -0.385 18.693 19.000 0.130 0.000 0.815 86 A HN 0.321 nan 8.150 nan 0.000 0.443 87 R N -0.603 119.903 120.500 0.010 0.000 2.323 87 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 87 R C -0.017 176.282 176.300 -0.002 0.000 0.988 87 R CA 0.802 56.902 56.100 -0.001 0.000 1.041 87 R CB -0.240 30.054 30.300 -0.011 0.000 0.926 87 R HN 0.570 nan 8.270 nan 0.000 0.476 88 N N -1.135 117.564 118.700 -0.002 0.000 2.299 88 N HA 0.141 4.881 4.740 -0.000 0.000 0.246 88 N C 0.261 175.767 175.510 -0.008 0.000 1.254 88 N CA 0.302 53.347 53.050 -0.008 0.000 0.879 88 N CB 1.919 40.394 38.487 -0.021 0.000 1.214 88 N HN 0.205 nan 8.380 nan 0.000 0.510 89 G N -0.584 108.215 108.800 -0.002 0.000 2.259 89 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 89 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 89 G C 0.011 174.891 174.900 -0.033 0.000 1.001 89 G CA -0.220 44.872 45.100 -0.014 0.000 0.627 89 G HN 0.136 nan 8.290 nan 0.000 0.501 90 V N 2.091 121.982 119.914 -0.038 0.000 2.521 90 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 90 V C 0.654 176.656 176.094 -0.153 0.000 1.034 90 V CA 0.258 62.471 62.300 -0.146 0.000 1.045 90 V CB 1.271 32.965 31.823 -0.214 0.000 0.974 90 V HN 0.310 nan 8.190 nan 0.000 0.480 91 K N 5.489 125.752 120.400 -0.227 0.000 2.266 91 K HA 0.447 4.767 4.320 -0.000 0.000 0.274 91 K C -0.868 175.593 176.600 -0.232 0.000 1.090 91 K CA -0.015 56.189 56.287 -0.138 0.000 0.925 91 K CB 0.545 32.995 32.500 -0.083 0.000 1.225 91 K HN 0.436 nan 8.250 nan 0.000 0.458 92 F N -0.438 119.482 119.950 -0.050 0.000 2.408 92 F HA 0.239 4.766 4.527 -0.000 0.000 0.325 92 F C 1.818 177.592 175.800 -0.043 0.000 1.082 92 F CA -0.306 57.661 58.000 -0.054 0.000 1.032 92 F CB 1.040 39.996 39.000 -0.073 0.000 1.259 92 F HN 0.589 nan 8.300 nan 0.000 0.503 93 G N -0.047 108.853 108.800 0.167 0.000 2.418 93 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.217 93 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.217 93 G C -0.178 174.760 174.900 0.063 0.000 1.158 93 G CA 0.880 46.029 45.100 0.083 0.000 0.771 93 G HN 0.471 nan 8.290 nan 0.000 0.545 94 E N -1.636 118.603 120.200 0.065 0.000 2.378 94 E HA 0.607 4.957 4.350 -0.000 0.000 0.282 94 E C 0.479 177.019 176.600 -0.100 0.000 0.910 94 E CA 0.023 56.404 56.400 -0.030 0.000 0.816 94 E CB 1.111 30.770 29.700 -0.068 0.000 1.359 94 E HN 0.035 nan 8.360 nan 0.000 0.397 95 A N 3.280 126.010 122.820 -0.149 0.000 2.081 95 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 95 A C 0.529 177.919 177.584 -0.324 0.000 1.158 95 A CA 0.224 52.044 52.037 -0.362 0.000 0.724 95 A CB 0.360 19.166 19.000 -0.324 0.000 0.826 95 A HN 0.349 nan 8.150 nan 0.000 0.463 96 V N 2.291 122.016 119.914 -0.314 0.000 2.521 96 V HA -0.079 4.041 4.120 -0.000 0.000 0.286 96 V C 1.565 177.404 176.094 -0.425 0.000 1.034 96 V CA -0.177 61.880 62.300 -0.404 0.000 1.045 96 V CB 0.294 31.730 31.823 -0.644 0.000 0.974 96 V HN 0.790 nan 8.190 nan 0.000 0.480 97 W N 6.505 127.649 121.300 -0.261 0.000 2.304 97 W HA -0.276 4.384 4.660 -0.000 0.000 0.315 97 W C 1.522 178.025 176.519 -0.025 0.000 1.233 97 W CA 1.942 59.226 57.345 -0.101 0.000 1.261 97 W CB -1.000 28.471 29.460 0.019 0.000 1.150 97 W HN 0.709 nan 8.180 nan 0.000 0.494 98 F N 0.955 120.097 119.950 -1.347 0.000 2.754 98 F HA 0.373 4.900 4.527 -0.000 0.000 0.303 98 F C 1.545 177.050 175.800 -0.492 0.000 1.196 98 F CA 0.153 57.445 58.000 -1.180 0.000 1.416 98 F CB -0.566 37.410 39.000 -1.706 0.000 1.092 98 F HN -0.248 nan 8.300 nan 0.000 0.541 99 K N 0.053 120.122 120.400 -0.553 0.000 2.491 99 K HA 0.372 4.691 4.320 -0.000 0.000 0.211 99 K C 2.008 178.507 176.600 -0.167 0.000 1.210 99 K CA 0.681 56.765 56.287 -0.338 0.000 1.003 99 K CB 0.520 32.742 32.500 -0.462 0.000 1.009 99 K HN 0.279 nan 8.250 nan 0.000 0.577 100 A N 1.660 124.396 122.820 -0.140 0.000 1.892 100 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 100 A C 2.272 179.843 177.584 -0.021 0.000 1.188 100 A CA 2.320 54.322 52.037 -0.058 0.000 0.631 100 A CB -1.285 17.710 19.000 -0.009 0.000 0.822 100 A HN 0.341 nan 8.150 nan 0.000 0.447 101 G N 0.052 108.857 108.800 0.008 0.000 2.505 101 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 101 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 101 G C 1.919 176.784 174.900 -0.058 0.000 1.145 101 G CA 2.079 47.179 45.100 -0.000 0.000 0.761 101 G HN 1.063 nan 8.290 nan 0.000 0.571 102 S N 0.238 115.954 115.700 0.027 0.000 2.469 102 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 102 S C 2.078 176.693 174.600 0.024 0.000 0.998 102 S CA 1.467 59.747 58.200 0.133 0.000 0.957 102 S CB -0.358 62.955 63.200 0.188 0.000 0.764 102 S HN 0.626 nan 8.310 nan 0.000 0.514 103 Q N 0.120 119.894 119.800 -0.043 0.000 2.234 103 Q HA -0.027 4.313 4.340 -0.000 0.000 0.206 103 Q C 1.937 177.871 176.000 -0.110 0.000 0.980 103 Q CA 1.226 57.006 55.803 -0.038 0.000 0.869 103 Q CB -0.522 28.205 28.738 -0.018 0.000 0.912 103 Q HN 0.601 nan 8.270 nan 0.000 0.436 104 I N -0.041 120.362 120.570 -0.278 0.000 2.567 104 I HA -0.205 3.965 4.170 -0.000 0.000 0.257 104 I C 0.853 176.729 176.117 -0.402 0.000 1.184 104 I CA 1.176 62.240 61.300 -0.394 0.000 1.451 104 I CB 0.027 37.688 38.000 -0.565 0.000 1.089 104 I HN 0.041 nan 8.210 nan 0.000 0.441 105 F N -0.452 119.495 119.950 -0.006 0.000 2.765 105 F HA 0.277 4.804 4.527 -0.000 0.000 0.302 105 F C 1.571 177.364 175.800 -0.011 0.000 1.111 105 F CA -0.245 57.749 58.000 -0.011 0.000 1.359 105 F CB -1.090 37.903 39.000 -0.012 0.000 1.097 105 F HN -0.204 nan 8.300 nan 0.000 0.577 106 S N 0.299 116.056 115.700 0.095 0.000 2.600 106 S HA 0.001 4.471 4.470 -0.000 0.000 0.265 106 S C 1.555 176.181 174.600 0.042 0.000 1.325 106 S CA -0.427 57.811 58.200 0.064 0.000 1.002 106 S CB 1.196 64.416 63.200 0.034 0.000 0.921 106 S HN 0.338 nan 8.310 nan 0.000 0.554 107 E N 1.642 121.866 120.200 0.040 0.000 2.049 107 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 107 E C 1.765 178.380 176.600 0.026 0.000 1.007 107 E CA 1.438 57.858 56.400 0.034 0.000 0.809 107 E CB -0.376 29.344 29.700 0.034 0.000 0.749 107 E HN 0.797 nan 8.360 nan 0.000 0.450 108 G N -0.967 107.851 108.800 0.030 0.000 3.141 108 G HA2 0.378 4.338 3.960 -0.000 0.000 0.218 108 G HA3 0.378 4.338 3.960 -0.000 0.000 0.218 108 G C 0.568 175.434 174.900 -0.055 0.000 1.170 108 G CA 0.283 45.408 45.100 0.042 0.000 0.769 108 G HN 0.620 nan 8.290 nan 0.000 0.546 109 G N -0.380 108.377 108.800 -0.073 0.000 2.632 109 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.224 109 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.224 109 G C -0.385 174.471 174.900 -0.074 0.000 1.341 109 G CA -0.193 44.827 45.100 -0.133 0.000 0.880 109 G HN 0.836 nan 8.290 nan 0.000 0.566 110 L N 1.173 122.351 121.223 -0.074 0.000 2.277 110 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 110 L C -0.801 176.111 176.870 0.069 0.000 1.028 110 L CA -0.808 54.033 54.840 0.003 0.000 0.835 110 L CB 0.651 42.709 42.059 -0.002 0.000 1.215 110 L HN 0.533 nan 8.230 nan 0.000 0.425 111 D N 4.237 124.703 120.400 0.110 0.000 2.233 111 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 111 D C -0.723 175.682 176.300 0.176 0.000 1.074 111 D CA -0.122 53.977 54.000 0.165 0.000 0.838 111 D CB 1.519 42.410 40.800 0.152 0.000 1.124 111 D HN 0.353 nan 8.370 nan 0.000 0.475 112 Y N 2.598 122.953 120.300 0.092 0.000 2.632 112 Y HA -0.003 4.546 4.550 -0.000 0.000 0.329 112 Y C 1.464 177.401 175.900 0.061 0.000 1.174 112 Y CA 0.418 58.583 58.100 0.108 0.000 1.469 112 Y CB 0.209 38.727 38.460 0.097 0.000 1.242 112 Y HN 0.458 nan 8.280 nan 0.000 0.540 113 L N 5.158 126.247 121.223 -0.223 0.000 4.232 113 L HA -0.365 3.975 4.340 -0.000 0.000 0.415 113 L C 1.249 177.877 176.870 -0.403 0.000 1.168 113 L CA 0.848 55.464 54.840 -0.373 0.000 0.966 113 L CB -1.797 40.187 42.059 -0.125 0.000 2.052 113 L HN 1.137 nan 8.230 nan 0.000 0.887 114 G N -0.730 107.938 108.800 -0.220 0.000 2.168 114 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 114 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 114 G C 0.187 175.051 174.900 -0.060 0.000 0.977 114 G CA 0.541 45.555 45.100 -0.143 0.000 0.659 114 G HN 0.499 nan 8.290 nan 0.000 0.533 115 N N 0.769 119.460 118.700 -0.016 0.000 2.414 115 N HA 0.414 5.154 4.740 -0.000 0.000 0.256 115 N C -1.087 174.455 175.510 0.054 0.000 1.029 115 N CA -2.057 51.002 53.050 0.015 0.000 0.948 115 N CB 1.638 40.144 38.487 0.031 0.000 1.102 115 N HN -0.036 nan 8.380 nan 0.000 0.496 116 P HA -0.027 nan 4.420 nan 0.000 0.223 116 P C 0.404 177.663 177.300 -0.068 0.000 1.144 116 P CA 1.066 64.167 63.100 0.002 0.000 0.783 116 P CB 0.391 32.057 31.700 -0.056 0.000 0.771 117 S N -1.314 114.371 115.700 -0.025 0.000 2.575 117 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 117 S C 0.539 175.153 174.600 0.024 0.000 0.966 117 S CA 0.145 58.329 58.200 -0.026 0.000 0.911 117 S CB -0.321 62.865 63.200 -0.022 0.000 0.780 117 S HN 0.097 nan 8.310 nan 0.000 0.514 118 L N 1.200 122.469 121.223 0.076 0.000 2.319 118 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 118 L C 0.857 177.815 176.870 0.148 0.000 1.005 118 L CA -0.625 54.276 54.840 0.102 0.000 0.828 118 L CB 1.398 43.553 42.059 0.161 0.000 1.227 118 L HN -0.098 nan 8.230 nan 0.000 0.415 119 V N 1.414 121.387 119.914 0.099 0.000 0.558 119 V HA -0.468 3.652 4.120 -0.000 0.000 0.092 119 V C 1.050 177.249 176.094 0.175 0.000 2.022 119 V CA 2.294 64.659 62.300 0.109 0.000 3.478 119 V CB -1.545 30.351 31.823 0.122 0.000 0.770 119 V HN 1.160 nan 8.190 nan 0.000 0.801 120 H N 0.138 119.246 119.070 0.063 0.000 2.626 120 H HA -0.039 4.517 4.556 -0.000 0.000 0.317 120 H C 0.295 175.645 175.328 0.037 0.000 1.140 120 H CA 1.184 57.260 56.048 0.047 0.000 1.134 120 H CB -1.141 28.641 29.762 0.034 0.000 1.486 120 H HN 1.707 nan 8.280 nan 0.000 0.417 121 A N 0.898 123.697 122.820 -0.036 0.000 2.511 121 A HA 0.277 4.596 4.320 -0.000 0.000 0.242 121 A C 1.114 178.611 177.584 -0.145 0.000 1.069 121 A CA 0.431 52.431 52.037 -0.062 0.000 0.763 121 A CB 0.423 19.416 19.000 -0.012 0.000 1.001 121 A HN 0.651 nan 8.150 nan 0.000 0.498 122 Q N 0.611 120.344 119.800 -0.111 0.000 2.288 122 Q HA 0.144 4.484 4.340 -0.000 0.000 0.256 122 Q C 0.200 176.166 176.000 -0.057 0.000 0.835 122 Q CA 0.448 56.186 55.803 -0.109 0.000 0.958 122 Q CB 0.584 29.261 28.738 -0.101 0.000 1.125 122 Q HN 0.645 nan 8.270 nan 0.000 0.513 123 S N 1.137 116.819 115.700 -0.030 0.000 2.594 123 S HA 0.282 4.752 4.470 -0.000 0.000 0.322 123 S C 0.720 175.326 174.600 0.011 0.000 1.085 123 S CA -0.398 57.802 58.200 0.001 0.000 1.116 123 S CB 0.517 63.735 63.200 0.029 0.000 0.979 123 S HN 0.155 nan 8.310 nan 0.000 0.465 124 I N 6.343 126.906 120.570 -0.013 0.000 2.286 124 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 124 I C 1.721 177.906 176.117 0.114 0.000 1.115 124 I CA 1.517 62.818 61.300 0.002 0.000 1.392 124 I CB -0.312 37.650 38.000 -0.062 0.000 1.065 124 I HN 0.795 nan 8.210 nan 0.000 0.418 125 L N 0.137 121.427 121.223 0.112 0.000 2.042 125 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 125 L C 2.664 179.716 176.870 0.303 0.000 1.076 125 L CA 1.508 56.471 54.840 0.206 0.000 0.749 125 L CB -1.013 41.123 42.059 0.129 0.000 0.893 125 L HN 0.336 nan 8.230 nan 0.000 0.432 126 A N 0.297 123.217 122.820 0.166 0.000 1.877 126 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 126 A C 2.196 179.842 177.584 0.102 0.000 1.186 126 A CA 1.487 53.595 52.037 0.118 0.000 0.620 126 A CB -0.655 18.385 19.000 0.067 0.000 0.822 126 A HN 0.333 nan 8.150 nan 0.000 0.443 127 I N -2.172 118.460 120.570 0.104 0.000 2.151 127 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 127 I C 2.459 178.642 176.117 0.111 0.000 1.080 127 I CA 1.966 63.317 61.300 0.086 0.000 1.339 127 I CB -0.424 37.622 38.000 0.077 0.000 1.039 127 I HN 0.758 nan 8.210 nan 0.000 0.409 128 W N 1.961 123.260 121.300 -0.002 0.000 2.335 128 W HA -0.275 4.385 4.660 -0.000 0.000 0.311 128 W C 2.552 179.072 176.519 0.001 0.000 1.213 128 W CA 1.994 59.339 57.345 0.001 0.000 1.274 128 W CB -0.376 29.085 29.460 0.002 0.000 1.148 128 W HN 0.109 nan 8.180 nan 0.000 0.498 129 A N -0.156 122.498 122.820 -0.275 0.000 1.940 129 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 129 A C 2.016 179.369 177.584 -0.385 0.000 1.176 129 A CA 1.989 53.682 52.037 -0.573 0.000 0.631 129 A CB -1.519 17.383 19.000 -0.163 0.000 0.814 129 A HN 0.460 nan 8.150 nan 0.000 0.446 130 C N -1.286 117.897 119.300 -0.194 0.000 2.432 130 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 130 C C 2.837 177.734 174.990 -0.154 0.000 1.249 130 C CA 1.248 60.186 59.018 -0.133 0.000 1.725 130 C CB -1.234 26.471 27.740 -0.057 0.000 2.028 130 C HN 0.763 nan 8.230 nan 0.000 0.477 131 Q N 0.427 120.130 119.800 -0.162 0.000 2.084 131 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 131 Q C 2.187 178.070 176.000 -0.195 0.000 0.978 131 Q CA 1.744 57.470 55.803 -0.130 0.000 0.844 131 Q CB -0.016 28.677 28.738 -0.075 0.000 0.898 131 Q HN 0.549 nan 8.270 nan 0.000 0.426 132 V N 1.014 120.709 119.914 -0.365 0.000 2.295 132 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 132 V C 2.325 178.275 176.094 -0.241 0.000 1.049 132 V CA 1.261 63.352 62.300 -0.348 0.000 1.024 132 V CB -0.452 31.022 31.823 -0.582 0.000 0.648 132 V HN 0.412 nan 8.190 nan 0.000 0.447 133 I N -0.371 120.055 120.570 -0.241 0.000 2.163 133 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 133 I C 2.371 178.409 176.117 -0.132 0.000 1.081 133 I CA 1.782 62.981 61.300 -0.167 0.000 1.353 133 I CB -1.136 36.779 38.000 -0.143 0.000 1.054 133 I HN 0.258 nan 8.210 nan 0.000 0.407 134 L N -0.495 120.663 121.223 -0.109 0.000 2.027 134 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 134 L C 2.664 179.490 176.870 -0.073 0.000 1.074 134 L CA 1.137 55.934 54.840 -0.073 0.000 0.745 134 L CB -0.522 41.515 42.059 -0.037 0.000 0.898 134 L HN 0.194 nan 8.230 nan 0.000 0.433 135 M N -0.268 119.295 119.600 -0.061 0.000 2.175 135 M HA -0.056 4.423 4.480 -0.000 0.000 0.264 135 M C 2.378 178.631 176.300 -0.079 0.000 1.063 135 M CA 1.621 56.903 55.300 -0.031 0.000 1.119 135 M CB -1.780 30.816 32.600 -0.007 0.000 1.377 135 M HN 0.285 nan 8.290 nan 0.000 0.415 136 G N -0.098 108.633 108.800 -0.114 0.000 2.422 136 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 136 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 136 G C 1.666 176.447 174.900 -0.198 0.000 1.146 136 G CA 1.215 46.236 45.100 -0.131 0.000 0.769 136 G HN 0.531 nan 8.290 nan 0.000 0.547 137 A N 0.608 123.268 122.820 -0.267 0.000 1.840 137 A HA 0.084 4.404 4.320 -0.000 0.000 0.214 137 A C 2.709 179.798 177.584 -0.824 0.000 1.198 137 A CA 2.469 54.189 52.037 -0.528 0.000 0.608 137 A CB -0.980 17.746 19.000 -0.457 0.000 0.839 137 A HN 0.917 nan 8.150 nan 0.000 0.443 138 V N -2.301 117.341 119.914 -0.453 0.000 2.626 138 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 138 V C 1.856 177.905 176.094 -0.076 0.000 1.067 138 V CA 2.337 64.525 62.300 -0.185 0.000 1.081 138 V CB -0.739 31.113 31.823 0.049 0.000 0.686 138 V HN 0.445 nan 8.190 nan 0.000 0.468 139 E N 1.452 121.596 120.200 -0.092 0.000 2.107 139 E HA -0.013 4.336 4.350 -0.000 0.000 0.191 139 E C 2.296 178.869 176.600 -0.046 0.000 0.982 139 E CA 1.395 57.777 56.400 -0.030 0.000 0.809 139 E CB -0.607 29.082 29.700 -0.019 0.000 0.756 139 E HN 0.714 nan 8.360 nan 0.000 0.459 140 G N 0.112 108.838 108.800 -0.123 0.000 2.418 140 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 140 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 140 G C 1.512 176.437 174.900 0.043 0.000 1.158 140 G CA 0.515 45.567 45.100 -0.080 0.000 0.771 140 G HN 0.307 nan 8.290 nan 0.000 0.545 141 Y N 0.223 120.531 120.300 0.013 0.000 2.181 141 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 141 Y C 3.056 178.960 175.900 0.007 0.000 1.146 141 Y CA 1.056 59.169 58.100 0.021 0.000 1.164 141 Y CB -0.097 38.389 38.460 0.043 0.000 0.982 141 Y HN 0.092 nan 8.280 nan 0.000 0.515 142 R N 0.417 121.005 120.500 0.147 0.000 2.159 142 R HA -0.175 4.164 4.340 -0.000 0.000 0.237 142 R C 1.546 177.859 176.300 0.022 0.000 1.131 142 R CA 1.292 57.413 56.100 0.036 0.000 0.982 142 R CB -0.077 30.215 30.300 -0.013 0.000 0.868 142 R HN 0.299 nan 8.270 nan 0.000 0.453 143 I N -0.863 119.731 120.570 0.040 0.000 2.927 143 I HA 0.074 4.244 4.170 -0.000 0.000 0.268 143 I C 1.816 177.955 176.117 0.038 0.000 1.153 143 I CA 0.903 62.218 61.300 0.025 0.000 1.459 143 I CB -0.401 37.608 38.000 0.015 0.000 1.149 143 I HN 0.187 nan 8.210 nan 0.000 0.443 144 A N -0.139 122.721 122.820 0.067 0.000 2.324 144 A HA 0.593 4.912 4.320 -0.000 0.000 0.220 144 A C 1.123 178.749 177.584 0.071 0.000 1.209 144 A CA 0.488 52.564 52.037 0.065 0.000 0.918 144 A CB 0.092 19.135 19.000 0.071 0.000 0.959 144 A HN 0.462 nan 8.150 nan 0.000 0.507 145 G N -2.506 106.350 108.800 0.093 0.000 2.663 145 G HA2 0.479 4.439 3.960 -0.000 0.000 0.686 145 G HA3 0.479 4.439 3.960 -0.000 0.000 0.686 145 G C 0.116 175.034 174.900 0.030 0.000 1.288 145 G CA -0.304 44.832 45.100 0.060 0.000 0.836 145 G HN 1.926 nan 8.290 nan 0.000 0.584 146 G N -1.254 107.485 108.800 -0.101 0.000 2.450 146 G HA2 0.753 4.712 3.960 -0.000 0.000 0.273 146 G HA3 0.753 4.712 3.960 -0.000 0.000 0.273 146 G C -1.947 172.746 174.900 -0.346 0.000 1.221 146 G CA 0.741 45.619 45.100 -0.370 0.000 0.900 146 G HN 0.781 nan 8.290 nan 0.000 0.483 147 P HA -0.013 nan 4.420 nan 0.000 0.217 147 P C 1.540 178.733 177.300 -0.178 0.000 1.151 147 P CA 1.085 64.011 63.100 -0.290 0.000 0.849 147 P CB 0.082 31.598 31.700 -0.308 0.000 0.787 148 L N -2.624 118.511 121.223 -0.147 0.000 2.629 148 L HA 0.383 4.723 4.340 -0.000 0.000 0.230 148 L C 0.997 177.863 176.870 -0.007 0.000 1.151 148 L CA -0.084 54.702 54.840 -0.092 0.000 0.924 148 L CB -0.524 41.469 42.059 -0.110 0.000 1.137 148 L HN 0.096 nan 8.230 nan 0.000 0.457 149 G N -0.073 108.723 108.800 -0.007 0.000 2.359 149 G HA2 0.046 4.006 3.960 -0.000 0.000 0.314 149 G HA3 0.046 4.006 3.960 -0.000 0.000 0.314 149 G C -1.740 173.178 174.900 0.029 0.000 1.364 149 G CA -0.816 44.302 45.100 0.030 0.000 0.978 149 G HN -0.080 nan 8.290 nan 0.000 0.615 150 E N -0.992 119.228 120.200 0.033 0.000 2.222 150 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 150 E C 0.243 176.869 176.600 0.043 0.000 0.982 150 E CA -0.533 55.885 56.400 0.029 0.000 0.842 150 E CB 1.798 31.509 29.700 0.019 0.000 1.144 150 E HN 0.621 nan 8.360 nan 0.000 0.397 151 V N 5.235 125.171 119.914 0.037 0.000 2.397 151 V HA 0.046 4.166 4.120 -0.000 0.000 0.262 151 V C 0.767 176.883 176.094 0.035 0.000 1.047 151 V CA 0.059 62.379 62.300 0.034 0.000 1.003 151 V CB 0.162 32.000 31.823 0.025 0.000 1.037 151 V HN 0.593 nan 8.190 nan 0.000 0.480 152 V N 2.772 122.713 119.914 0.046 0.000 2.906 152 V HA 0.199 4.318 4.120 -0.000 0.000 0.221 152 V C 0.827 176.959 176.094 0.063 0.000 1.147 152 V CA 0.294 62.627 62.300 0.054 0.000 1.235 152 V CB -0.069 31.793 31.823 0.065 0.000 1.000 152 V HN 0.777 nan 8.190 nan 0.000 0.510 153 D N 1.050 121.504 120.400 0.090 0.000 2.347 153 D HA 0.224 4.864 4.640 -0.000 0.000 0.235 153 D C -1.874 174.458 176.300 0.054 0.000 1.149 153 D CA -1.904 52.164 54.000 0.114 0.000 0.850 153 D CB 1.954 42.889 40.800 0.226 0.000 1.061 153 D HN -0.004 nan 8.370 nan 0.000 0.487 154 P HA -0.152 nan 4.420 nan 0.000 0.218 154 P C 1.391 178.611 177.300 -0.134 0.000 1.154 154 P CA 1.192 64.261 63.100 -0.052 0.000 0.872 154 P CB 0.329 31.997 31.700 -0.052 0.000 0.790 155 L N -4.319 116.774 121.223 -0.217 0.000 2.354 155 L HA 0.024 4.363 4.340 -0.000 0.000 0.212 155 L C 0.469 176.950 176.870 -0.648 0.000 1.091 155 L CA 0.492 55.026 54.840 -0.510 0.000 0.828 155 L CB -0.217 41.370 42.059 -0.788 0.000 0.973 155 L HN -0.048 nan 8.230 nan 0.000 0.461 156 Y N -0.884 119.448 120.300 0.054 0.000 2.747 156 Y HA 0.300 4.850 4.550 -0.000 0.000 0.362 156 Y C -1.621 174.337 175.900 0.096 0.000 1.026 156 Y CA -2.268 55.907 58.100 0.125 0.000 1.135 156 Y CB -0.156 38.484 38.460 0.300 0.000 1.175 156 Y HN -0.075 nan 8.280 nan 0.000 0.643 157 P HA -0.139 nan 4.420 nan 0.000 0.215 157 P C 1.260 178.661 177.300 0.168 0.000 1.163 157 P CA 2.305 65.472 63.100 0.112 0.000 0.894 157 P CB 0.251 31.963 31.700 0.020 0.000 0.791 158 G N -2.247 106.669 108.800 0.193 0.000 2.525 158 G HA2 0.064 4.024 3.960 -0.000 0.000 0.248 158 G HA3 0.064 4.024 3.960 -0.000 0.000 0.248 158 G C 0.772 175.759 174.900 0.144 0.000 1.238 158 G CA -0.121 45.048 45.100 0.116 0.000 0.926 158 G HN 0.646 nan 8.290 nan 0.000 0.574 159 G N -1.208 107.620 108.800 0.047 0.000 2.690 159 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.334 159 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.334 159 G C 1.740 176.604 174.900 -0.060 0.000 1.250 159 G CA 2.542 47.645 45.100 0.005 0.000 0.994 159 G HN 2.212 nan 8.290 nan 0.000 0.549 160 S N 0.447 116.049 115.700 -0.162 0.000 2.469 160 S HA 0.040 4.509 4.470 -0.000 0.000 0.238 160 S C 1.657 175.934 174.600 -0.538 0.000 0.998 160 S CA 1.951 59.914 58.200 -0.395 0.000 0.957 160 S CB -0.226 62.613 63.200 -0.601 0.000 0.764 160 S HN 0.438 nan 8.310 nan 0.000 0.514 161 F N 0.925 120.863 119.950 -0.021 0.000 2.660 161 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 161 F C 0.772 176.563 175.800 -0.015 0.000 1.103 161 F CA -0.241 57.749 58.000 -0.016 0.000 1.340 161 F CB 0.368 39.365 39.000 -0.006 0.000 1.048 161 F HN 0.027 nan 8.300 nan 0.000 0.551 162 D N -0.776 119.659 120.400 0.059 0.000 3.100 162 D HA 0.217 4.856 4.640 -0.000 0.000 0.350 162 D C -1.902 174.384 176.300 -0.024 0.000 1.310 162 D CA -1.708 52.306 54.000 0.022 0.000 0.741 162 D CB 0.372 41.170 40.800 -0.003 0.000 1.248 162 D HN -0.113 nan 8.370 nan 0.000 0.527 163 P HA -0.132 nan 4.420 nan 0.000 0.216 163 P C 1.303 178.580 177.300 -0.037 0.000 1.157 163 P CA 1.057 64.127 63.100 -0.050 0.000 0.880 163 P CB 0.194 31.861 31.700 -0.056 0.000 0.791 164 L N -2.401 118.806 121.223 -0.026 0.000 2.610 164 L HA 0.184 4.524 4.340 -0.000 0.000 0.232 164 L C 1.373 178.228 176.870 -0.026 0.000 1.149 164 L CA 0.499 55.326 54.840 -0.021 0.000 0.872 164 L CB -1.402 40.650 42.059 -0.011 0.000 0.992 164 L HN 0.134 nan 8.230 nan 0.000 0.447 165 G N 0.923 109.702 108.800 -0.036 0.000 2.321 165 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 165 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 165 G C 0.942 175.811 174.900 -0.051 0.000 1.018 165 G CA 0.442 45.510 45.100 -0.053 0.000 0.855 165 G HN 0.430 nan 8.290 nan 0.000 0.507 166 L N -1.248 119.956 121.223 -0.032 0.000 2.261 166 L HA -0.037 4.303 4.340 -0.000 0.000 0.216 166 L C 2.808 179.663 176.870 -0.026 0.000 1.114 166 L CA 1.612 56.445 54.840 -0.012 0.000 0.777 166 L CB -0.337 41.731 42.059 0.015 0.000 0.910 166 L HN 0.508 nan 8.230 nan 0.000 0.440 167 A N -1.457 121.302 122.820 -0.101 0.000 2.379 167 A HA 0.006 4.326 4.320 -0.000 0.000 0.236 167 A C 1.394 178.785 177.584 -0.322 0.000 1.272 167 A CA -0.031 51.857 52.037 -0.247 0.000 0.886 167 A CB -0.164 18.505 19.000 -0.553 0.000 0.962 167 A HN 0.189 nan 8.150 nan 0.000 0.504 168 D N 0.986 121.283 120.400 -0.172 0.000 2.087 168 D HA -0.137 4.503 4.640 -0.000 0.000 0.192 168 D C 0.613 176.858 176.300 -0.091 0.000 0.993 168 D CA 1.383 55.301 54.000 -0.136 0.000 0.828 168 D CB -0.265 40.488 40.800 -0.078 0.000 0.968 168 D HN 0.540 nan 8.370 nan 0.000 0.448 169 D N 0.072 120.448 120.400 -0.039 0.000 2.382 169 D HA 0.021 4.661 4.640 -0.000 0.000 0.259 169 D C -1.778 174.551 176.300 0.048 0.000 1.224 169 D CA -1.385 52.617 54.000 0.002 0.000 0.894 169 D CB 1.519 42.328 40.800 0.015 0.000 1.127 169 D HN -0.137 nan 8.370 nan 0.000 0.487 170 P HA -0.206 nan 4.420 nan 0.000 0.216 170 P C 0.993 178.350 177.300 0.095 0.000 1.157 170 P CA 1.200 64.363 63.100 0.105 0.000 0.880 170 P CB 0.182 31.909 31.700 0.044 0.000 0.791 171 E N -0.909 119.319 120.200 0.048 0.000 2.107 171 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 171 E C 1.962 178.603 176.600 0.068 0.000 0.982 171 E CA 0.975 57.392 56.400 0.029 0.000 0.809 171 E CB -0.418 29.293 29.700 0.019 0.000 0.756 171 E HN 0.065 nan 8.360 nan 0.000 0.459 172 A N 0.754 123.628 122.820 0.089 0.000 1.930 172 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 172 A C 1.924 179.608 177.584 0.166 0.000 1.175 172 A CA 0.954 53.054 52.037 0.105 0.000 0.627 172 A CB -0.719 18.329 19.000 0.081 0.000 0.815 172 A HN 0.455 nan 8.150 nan 0.000 0.443 173 F N 1.286 121.223 119.950 -0.022 0.000 2.102 173 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 173 F C 2.509 178.280 175.800 -0.048 0.000 1.105 173 F CA 0.848 58.821 58.000 -0.046 0.000 1.239 173 F CB -0.899 38.058 39.000 -0.071 0.000 0.991 173 F HN 0.252 nan 8.300 nan 0.000 0.474 174 A N -0.413 122.364 122.820 -0.071 0.000 1.972 174 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 174 A C 2.316 179.956 177.584 0.094 0.000 1.169 174 A CA 1.744 53.690 52.037 -0.153 0.000 0.635 174 A CB -0.840 18.001 19.000 -0.265 0.000 0.810 174 A HN 0.545 nan 8.150 nan 0.000 0.446 175 E N -0.342 119.925 120.200 0.112 0.000 2.076 175 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 175 E C 1.942 178.555 176.600 0.022 0.000 0.979 175 E CA 0.608 57.079 56.400 0.119 0.000 0.807 175 E CB -0.132 29.651 29.700 0.139 0.000 0.761 175 E HN 0.624 nan 8.360 nan 0.000 0.454 176 L N 0.871 122.125 121.223 0.052 0.000 2.127 176 L HA -0.207 4.132 4.340 -0.000 0.000 0.211 176 L C 2.524 179.405 176.870 0.018 0.000 1.089 176 L CA 1.199 56.071 54.840 0.053 0.000 0.757 176 L CB -0.216 41.922 42.059 0.132 0.000 0.899 176 L HN 0.048 nan 8.230 nan 0.000 0.434 177 K N -0.583 119.791 120.400 -0.043 0.000 2.057 177 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 177 K C 2.039 178.616 176.600 -0.039 0.000 1.049 177 K CA 1.226 57.468 56.287 -0.076 0.000 0.931 177 K CB -0.172 32.158 32.500 -0.283 0.000 0.714 177 K HN 0.107 nan 8.250 nan 0.000 0.440 178 V N 1.897 121.754 119.914 -0.095 0.000 2.295 178 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 178 V C 2.013 177.976 176.094 -0.218 0.000 1.049 178 V CA 1.720 63.891 62.300 -0.215 0.000 1.024 178 V CB -0.371 31.173 31.823 -0.464 0.000 0.648 178 V HN 0.302 nan 8.190 nan 0.000 0.447 179 K N -0.234 120.051 120.400 -0.192 0.000 2.103 179 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 179 K C 2.210 178.767 176.600 -0.071 0.000 1.048 179 K CA 1.802 58.002 56.287 -0.144 0.000 0.930 179 K CB -0.183 32.266 32.500 -0.087 0.000 0.716 179 K HN 0.560 nan 8.250 nan 0.000 0.444 180 E N 1.116 121.302 120.200 -0.024 0.000 2.031 180 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 180 E C 2.042 178.645 176.600 0.004 0.000 0.994 180 E CA 0.975 57.383 56.400 0.014 0.000 0.800 180 E CB -0.012 29.733 29.700 0.074 0.000 0.752 180 E HN 0.229 nan 8.360 nan 0.000 0.447 181 I N 0.715 121.290 120.570 0.008 0.000 2.361 181 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 181 I C 2.217 178.326 176.117 -0.014 0.000 1.133 181 I CA 1.026 62.334 61.300 0.013 0.000 1.413 181 I CB 0.015 38.038 38.000 0.037 0.000 1.073 181 I HN 0.088 nan 8.210 nan 0.000 0.424 182 K N 0.103 120.472 120.400 -0.051 0.000 2.062 182 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 182 K C 1.750 178.313 176.600 -0.062 0.000 1.051 182 K CA 0.954 57.198 56.287 -0.071 0.000 0.941 182 K CB -0.326 32.103 32.500 -0.120 0.000 0.719 182 K HN 0.392 nan 8.250 nan 0.000 0.440 183 N N 0.764 119.432 118.700 -0.053 0.000 2.188 183 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 183 N C 1.986 177.478 175.510 -0.029 0.000 1.018 183 N CA 1.254 54.280 53.050 -0.040 0.000 0.858 183 N CB -0.124 38.345 38.487 -0.030 0.000 0.989 183 N HN 0.285 nan 8.380 nan 0.000 0.426 184 G N 1.420 110.210 108.800 -0.017 0.000 2.421 184 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 184 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 184 G C 1.703 176.607 174.900 0.006 0.000 1.171 184 G CA 0.378 45.478 45.100 -0.001 0.000 0.775 184 G HN 0.290 nan 8.290 nan 0.000 0.543 185 R N -0.552 119.948 120.500 0.000 0.000 2.096 185 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 185 R C 2.435 178.742 176.300 0.012 0.000 1.127 185 R CA 0.999 57.105 56.100 0.010 0.000 0.968 185 R CB -0.439 29.855 30.300 -0.010 0.000 0.861 185 R HN 0.371 nan 8.270 nan 0.000 0.440 186 L N 0.623 121.826 121.223 -0.033 0.000 2.056 186 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 186 L C 2.163 179.029 176.870 -0.007 0.000 1.078 186 L CA 1.888 56.699 54.840 -0.049 0.000 0.749 186 L CB -0.636 41.377 42.059 -0.077 0.000 0.901 186 L HN 0.108 nan 8.230 nan 0.000 0.433 187 A N -0.610 122.191 122.820 -0.031 0.000 1.898 187 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 187 A C 2.276 179.807 177.584 -0.088 0.000 1.181 187 A CA 2.042 54.033 52.037 -0.076 0.000 0.620 187 A CB -0.530 18.435 19.000 -0.059 0.000 0.819 187 A HN 0.531 nan 8.150 nan 0.000 0.442 188 M N -2.184 117.410 119.600 -0.010 0.000 2.117 188 M HA -0.085 4.394 4.480 -0.000 0.000 0.262 188 M C 2.166 178.475 176.300 0.015 0.000 1.065 188 M CA 1.738 57.044 55.300 0.009 0.000 1.114 188 M CB -0.465 32.171 32.600 0.059 0.000 1.361 188 M HN 0.527 nan 8.290 nan 0.000 0.408 189 F N 0.904 120.795 119.950 -0.099 0.000 2.095 189 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 189 F C 2.464 178.197 175.800 -0.111 0.000 1.104 189 F CA 1.911 59.863 58.000 -0.081 0.000 1.232 189 F CB -0.131 38.825 39.000 -0.074 0.000 0.987 189 F HN 0.028 nan 8.300 nan 0.000 0.475 190 S N -0.021 115.690 115.700 0.019 0.000 2.383 190 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 190 S C 1.950 176.118 174.600 -0.719 0.000 1.026 190 S CA 1.133 59.164 58.200 -0.282 0.000 0.981 190 S CB -0.224 62.773 63.200 -0.338 0.000 0.818 190 S HN 0.284 nan 8.310 nan 0.000 0.472 191 M N 0.314 119.512 119.600 -0.670 0.000 2.229 191 M HA 0.048 4.527 4.480 -0.000 0.000 0.264 191 M C 1.787 177.523 176.300 -0.942 0.000 1.063 191 M CA 1.049 55.792 55.300 -0.928 0.000 1.114 191 M CB -1.171 31.035 32.600 -0.657 0.000 1.387 191 M HN 0.347 nan 8.290 nan 0.000 0.420 192 F N 0.656 120.249 119.950 -0.596 0.000 2.186 192 F HA -0.023 4.503 4.527 -0.000 0.000 0.299 192 F C 2.171 177.802 175.800 -0.282 0.000 1.090 192 F CA 1.556 59.346 58.000 -0.351 0.000 1.307 192 F CB -0.556 38.276 39.000 -0.279 0.000 1.019 192 F HN 0.170 nan 8.300 nan 0.000 0.489 193 G N -0.374 108.291 108.800 -0.225 0.000 2.402 193 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 193 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 193 G C 1.855 176.768 174.900 0.022 0.000 1.162 193 G CA 0.657 45.684 45.100 -0.121 0.000 0.777 193 G HN 0.459 nan 8.290 nan 0.000 0.539 194 F N -0.120 119.666 119.950 -0.273 0.000 2.126 194 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 194 F C 2.533 178.377 175.800 0.073 0.000 1.096 194 F CA 0.297 58.205 58.000 -0.154 0.000 1.255 194 F CB -0.225 38.484 39.000 -0.485 0.000 0.997 194 F HN 0.041 nan 8.300 nan 0.000 0.479 195 F N 0.245 120.256 119.950 0.102 0.000 2.075 195 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 195 F C 2.394 178.107 175.800 -0.144 0.000 1.113 195 F CA 0.678 58.689 58.000 0.019 0.000 1.218 195 F CB -1.589 37.302 39.000 -0.182 0.000 0.984 195 F HN -0.284 nan 8.300 nan 0.000 0.472 196 V N -0.078 119.768 119.914 -0.115 0.000 2.295 196 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 196 V C 2.286 178.285 176.094 -0.157 0.000 1.049 196 V CA 1.890 64.060 62.300 -0.218 0.000 1.024 196 V CB -0.907 30.722 31.823 -0.324 0.000 0.648 196 V HN 0.369 nan 8.190 nan 0.000 0.447 197 Q N -0.178 119.568 119.800 -0.089 0.000 2.124 197 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 197 Q C 2.418 178.336 176.000 -0.136 0.000 0.977 197 Q CA 1.664 57.404 55.803 -0.104 0.000 0.850 197 Q CB -0.409 28.325 28.738 -0.007 0.000 0.901 197 Q HN 0.686 nan 8.270 nan 0.000 0.429 198 A N 1.060 123.819 122.820 -0.101 0.000 1.877 198 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 198 A C 2.037 179.354 177.584 -0.445 0.000 1.186 198 A CA 1.161 52.956 52.037 -0.404 0.000 0.620 198 A CB -0.594 18.063 19.000 -0.571 0.000 0.822 198 A HN 0.298 nan 8.150 nan 0.000 0.443 199 I N -0.553 119.844 120.570 -0.288 0.000 2.315 199 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 199 I C 2.203 178.244 176.117 -0.126 0.000 1.117 199 I CA 0.951 62.121 61.300 -0.216 0.000 1.404 199 I CB -0.133 37.761 38.000 -0.178 0.000 1.071 199 I HN 0.163 nan 8.210 nan 0.000 0.419 200 V N 0.262 120.072 119.914 -0.173 0.000 2.379 200 V HA -0.169 3.950 4.120 -0.000 0.000 0.243 200 V C 2.537 178.380 176.094 -0.419 0.000 1.035 200 V CA 2.231 64.428 62.300 -0.171 0.000 1.035 200 V CB -0.655 30.991 31.823 -0.295 0.000 0.673 200 V HN 0.580 nan 8.190 nan 0.000 0.457 201 T N -2.450 111.817 114.554 -0.477 0.000 3.051 201 T HA 0.206 4.555 4.350 -0.000 0.000 0.255 201 T C 1.630 176.277 174.700 -0.088 0.000 1.085 201 T CA 1.002 62.859 62.100 -0.404 0.000 1.109 201 T CB 0.388 69.089 68.868 -0.278 0.000 0.921 201 T HN 0.987 nan 8.240 nan 0.000 0.488 202 G N 1.417 110.153 108.800 -0.106 0.000 2.168 202 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 202 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 202 G C -0.062 174.932 174.900 0.157 0.000 0.997 202 G CA 0.733 45.826 45.100 -0.011 0.000 0.708 202 G HN 0.738 nan 8.290 nan 0.000 0.520 203 K N -0.954 119.545 120.400 0.165 0.000 2.409 203 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 203 K C 0.716 177.478 176.600 0.270 0.000 1.036 203 K CA -0.551 55.857 56.287 0.201 0.000 0.871 203 K CB 1.346 33.913 32.500 0.112 0.000 1.374 203 K HN 0.294 nan 8.250 nan 0.000 0.459 204 G N 0.889 109.759 108.800 0.118 0.000 2.527 204 G HA2 0.164 4.124 3.960 -0.000 0.000 0.248 204 G HA3 0.164 4.124 3.960 -0.000 0.000 0.248 204 G C -2.007 172.926 174.900 0.056 0.000 1.231 204 G CA -1.113 44.030 45.100 0.071 0.000 0.838 204 G HN 0.241 nan 8.290 nan 0.000 0.570 205 P HA -0.122 nan 4.420 nan 0.000 0.215 205 P C 2.059 179.327 177.300 -0.053 0.000 1.157 205 P CA 0.907 63.919 63.100 -0.147 0.000 0.874 205 P CB 0.146 31.447 31.700 -0.665 0.000 0.790 206 L N -0.733 120.459 121.223 -0.052 0.000 2.201 206 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 206 L C 2.493 179.377 176.870 0.022 0.000 1.105 206 L CA 1.311 56.149 54.840 -0.003 0.000 0.775 206 L CB -0.795 41.256 42.059 -0.014 0.000 0.913 206 L HN 0.089 nan 8.230 nan 0.000 0.440 207 E N 0.712 120.924 120.200 0.020 0.000 2.152 207 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 207 E C 1.746 178.387 176.600 0.069 0.000 0.983 207 E CA 0.762 57.185 56.400 0.039 0.000 0.818 207 E CB 0.131 29.851 29.700 0.033 0.000 0.758 207 E HN 0.568 nan 8.360 nan 0.000 0.467 208 N N 0.349 119.091 118.700 0.071 0.000 2.104 208 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 208 N C 1.895 177.480 175.510 0.124 0.000 1.024 208 N CA 0.791 53.899 53.050 0.095 0.000 0.853 208 N CB -0.058 38.470 38.487 0.068 0.000 1.008 208 N HN 0.079 nan 8.380 nan 0.000 0.424 209 L N 1.374 122.662 121.223 0.109 0.000 2.017 209 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 209 L C 2.192 179.149 176.870 0.146 0.000 1.073 209 L CA 1.476 56.400 54.840 0.141 0.000 0.745 209 L CB -0.886 41.239 42.059 0.110 0.000 0.894 209 L HN 0.096 nan 8.230 nan 0.000 0.432 210 A N -0.696 122.185 122.820 0.100 0.000 1.883 210 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 210 A C 2.014 179.652 177.584 0.091 0.000 1.186 210 A CA 1.992 54.077 52.037 0.080 0.000 0.624 210 A CB -0.936 18.098 19.000 0.057 0.000 0.822 210 A HN 0.545 nan 8.150 nan 0.000 0.444 211 D N -1.470 118.997 120.400 0.110 0.000 2.117 211 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 211 D C 1.757 178.147 176.300 0.149 0.000 0.987 211 D CA 1.793 55.864 54.000 0.118 0.000 0.829 211 D CB -0.577 40.304 40.800 0.135 0.000 0.961 211 D HN 0.704 nan 8.370 nan 0.000 0.460 212 H N 0.894 120.013 119.070 0.081 0.000 2.290 212 H HA -0.018 4.537 4.556 -0.000 0.000 0.298 212 H C 2.176 177.544 175.328 0.068 0.000 1.087 212 H CA 1.323 57.421 56.048 0.083 0.000 1.291 212 H CB -0.582 29.233 29.762 0.088 0.000 1.369 212 H HN 0.041 nan 8.280 nan 0.000 0.492 213 L N -0.243 120.982 121.223 0.004 0.000 2.127 213 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 213 L C 2.745 179.583 176.870 -0.054 0.000 1.089 213 L CA 0.942 55.740 54.840 -0.071 0.000 0.757 213 L CB -0.655 41.413 42.059 0.015 0.000 0.899 213 L HN 0.444 nan 8.230 nan 0.000 0.434 214 A N -1.385 121.430 122.820 -0.008 0.000 2.015 214 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 214 A C 0.799 178.375 177.584 -0.014 0.000 1.163 214 A CA 1.473 53.511 52.037 0.000 0.000 0.646 214 A CB -0.043 18.971 19.000 0.024 0.000 0.806 214 A HN 0.419 nan 8.150 nan 0.000 0.448 215 D N -3.039 117.342 120.400 -0.032 0.000 2.492 215 D HA 0.192 4.832 4.640 -0.000 0.000 0.229 215 D C -2.601 173.669 176.300 -0.051 0.000 1.345 215 D CA -0.965 53.018 54.000 -0.029 0.000 0.912 215 D CB 0.809 41.613 40.800 0.006 0.000 1.526 215 D HN -0.099 nan 8.370 nan 0.000 0.505 216 P HA -0.128 nan 4.420 nan 0.000 0.214 216 P C 1.685 179.026 177.300 0.067 0.000 1.163 216 P CA 0.642 63.601 63.100 -0.235 0.000 0.883 216 P CB 0.490 32.016 31.700 -0.290 0.000 0.788 217 V N -0.117 119.830 119.914 0.056 0.000 2.594 217 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 217 V C 1.888 178.048 176.094 0.111 0.000 1.069 217 V CA 1.842 64.200 62.300 0.097 0.000 1.082 217 V CB -1.019 30.838 31.823 0.057 0.000 0.680 217 V HN 0.187 nan 8.190 nan 0.000 0.469 218 N N -0.278 118.473 118.700 0.085 0.000 2.414 218 N HA 0.035 4.775 4.740 -0.000 0.000 0.177 218 N C 0.376 175.943 175.510 0.095 0.000 1.062 218 N CA 0.301 53.396 53.050 0.075 0.000 0.890 218 N CB 0.085 38.594 38.487 0.036 0.000 1.070 218 N HN 0.414 nan 8.380 nan 0.000 0.454 219 N N 2.184 120.965 118.700 0.135 0.000 3.091 219 N HA 0.131 4.870 4.740 -0.000 0.000 0.255 219 N C -0.865 174.836 175.510 0.319 0.000 1.204 219 N CA -0.171 52.988 53.050 0.182 0.000 0.990 219 N CB 0.327 38.912 38.487 0.164 0.000 1.260 219 N HN 0.381 nan 8.380 nan 0.000 0.502 220 N N -1.684 117.177 118.700 0.267 0.000 2.972 220 N HA 0.477 5.217 4.740 -0.000 0.000 0.262 220 N C 0.702 176.347 175.510 0.225 0.000 1.478 220 N CA -0.839 52.348 53.050 0.228 0.000 0.841 220 N CB 0.211 38.839 38.487 0.234 0.000 1.512 220 N HN -0.074 nan 8.380 nan 0.000 0.548 221 A N -0.479 122.389 122.820 0.080 0.000 1.997 221 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 221 A C 1.297 178.930 177.584 0.082 0.000 1.172 221 A CA 1.518 53.585 52.037 0.050 0.000 0.645 221 A CB -1.382 17.467 19.000 -0.252 0.000 0.813 221 A HN 0.753 nan 8.150 nan 0.000 0.454 222 W N -0.017 121.390 121.300 0.179 0.000 2.468 222 W HA -0.110 4.550 4.660 -0.000 0.000 0.262 222 W C 2.094 178.651 176.519 0.064 0.000 1.241 222 W CA 0.757 58.174 57.345 0.121 0.000 1.232 222 W CB -0.323 29.184 29.460 0.078 0.000 1.124 222 W HN 0.522 nan 8.180 nan 0.000 0.597 223 N N 0.047 118.842 118.700 0.158 0.000 2.453 223 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 223 N C 0.540 175.813 175.510 -0.396 0.000 1.041 223 N CA 0.828 53.757 53.050 -0.201 0.000 0.900 223 N CB -0.172 38.020 38.487 -0.492 0.000 0.961 223 N HN 0.125 nan 8.380 nan 0.000 0.443 224 F N -0.568 119.452 119.950 0.116 0.000 2.688 224 F HA 0.448 4.975 4.527 -0.000 0.000 0.310 224 F C 1.776 177.674 175.800 0.165 0.000 1.098 224 F CA -0.492 57.571 58.000 0.105 0.000 1.228 224 F CB -0.019 39.054 39.000 0.122 0.000 1.042 224 F HN -0.066 nan 8.300 nan 0.000 0.557 225 A N 0.280 123.302 122.820 0.336 0.000 2.076 225 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 225 A C 2.070 179.816 177.584 0.270 0.000 1.160 225 A CA 2.228 54.462 52.037 0.329 0.000 0.653 225 A CB -1.101 18.167 19.000 0.448 0.000 0.801 225 A HN 0.358 nan 8.150 nan 0.000 0.455 226 T N -4.382 110.287 114.554 0.191 0.000 3.134 226 T HA 0.157 4.507 4.350 -0.000 0.000 0.260 226 T C 0.729 175.461 174.700 0.053 0.000 1.027 226 T CA 0.160 62.334 62.100 0.124 0.000 0.913 226 T CB -0.254 68.659 68.868 0.075 0.000 1.046 226 T HN 0.256 nan 8.240 nan 0.000 0.553 227 N N 1.074 119.782 118.700 0.013 0.000 2.494 227 N HA 0.173 4.913 4.740 -0.000 0.000 0.182 227 N C -0.301 174.857 175.510 -0.586 0.000 1.076 227 N CA 0.420 53.278 53.050 -0.320 0.000 0.908 227 N CB -0.212 37.982 38.487 -0.489 0.000 0.967 227 N HN 0.540 nan 8.380 nan 0.000 0.449 228 F N -0.263 119.721 119.950 0.057 0.000 2.881 228 F HA 0.328 4.855 4.527 -0.000 0.000 0.343 228 F C -0.052 175.768 175.800 0.033 0.000 1.233 228 F CA -0.758 57.263 58.000 0.035 0.000 1.262 228 F CB 0.049 39.064 39.000 0.024 0.000 0.980 228 F HN -0.345 nan 8.300 nan 0.000 0.506 229 V N 2.057 122.051 119.914 0.133 0.000 2.508 229 V HA 0.188 4.308 4.120 -0.000 0.000 0.281 229 V C -1.579 174.560 176.094 0.074 0.000 1.041 229 V CA -1.602 60.758 62.300 0.100 0.000 1.016 229 V CB 0.047 31.910 31.823 0.067 0.000 0.984 229 V HN 0.129 nan 8.190 nan 0.000 0.478 230 P HA 0.374 nan 4.420 nan 0.000 0.266 230 P C 0.540 177.861 177.300 0.035 0.000 1.195 230 P CA 1.280 64.411 63.100 0.051 0.000 0.768 230 P CB 0.205 31.933 31.700 0.046 0.000 0.838 231 G N 0.000 108.817 108.800 0.028 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.111 45.100 0.018 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925