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 3h7d_1_E DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYREK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG ESKGNKHWII KNSWGENWGM GGYIKMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.080 52.037 0.072 0.000 0.836 1 A CB 0.000 19.057 19.000 0.095 0.000 0.831 2 P HA 0.249 nan 4.420 nan 0.000 0.270 2 P C -0.295 177.066 177.300 0.102 0.000 1.223 2 P CA -0.033 63.094 63.100 0.045 0.000 0.785 2 P CB 0.628 32.314 31.700 -0.023 0.000 0.923 3 D N -0.759 119.663 120.400 0.038 0.000 2.178 3 D HA -0.041 4.598 4.640 -0.001 0.000 0.202 3 D C 0.618 176.961 176.300 0.071 0.000 0.974 3 D CA 1.210 55.242 54.000 0.054 0.000 0.841 3 D CB 0.109 40.904 40.800 -0.008 0.000 0.953 3 D HN 0.524 nan 8.370 nan 0.000 0.478 4 S N -0.908 114.730 115.700 -0.103 0.000 2.535 4 S HA 0.529 4.998 4.470 -0.001 0.000 0.272 4 S C -1.008 173.283 174.600 -0.514 0.000 1.149 4 S CA -0.961 57.026 58.200 -0.355 0.000 0.888 4 S CB 2.220 65.288 63.200 -0.219 0.000 1.110 4 S HN -0.039 nan 8.310 nan 0.000 0.463 5 V N 0.645 120.051 119.914 -0.848 0.000 2.841 5 V HA 0.851 4.971 4.120 -0.001 0.000 0.310 5 V C -2.130 173.652 176.094 -0.521 0.000 1.090 5 V CA -0.459 61.448 62.300 -0.654 0.000 0.930 5 V CB 2.122 33.527 31.823 -0.697 0.000 1.014 5 V HN 1.093 nan 8.190 nan 0.000 0.425 6 D N 3.602 123.745 120.400 -0.427 0.000 2.575 6 D HA 0.377 5.016 4.640 -0.001 0.000 0.250 6 D C -0.211 175.914 176.300 -0.291 0.000 1.279 6 D CA -0.228 53.617 54.000 -0.258 0.000 0.925 6 D CB 1.448 42.149 40.800 -0.165 0.000 1.261 6 D HN 0.560 nan 8.370 nan 0.000 0.567 7 Y N 2.106 122.336 120.300 -0.116 0.000 2.571 7 Y HA 0.071 4.621 4.550 -0.001 0.000 0.294 7 Y C 2.212 178.097 175.900 -0.025 0.000 1.141 7 Y CA 0.586 58.605 58.100 -0.136 0.000 1.308 7 Y CB 0.181 38.560 38.460 -0.135 0.000 1.002 7 Y HN 0.307 nan 8.280 nan 0.000 0.551 8 R N 0.167 120.722 120.500 0.091 0.000 2.096 8 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 8 R C 1.923 178.244 176.300 0.035 0.000 1.127 8 R CA 1.658 57.793 56.100 0.059 0.000 0.968 8 R CB -0.206 30.058 30.300 -0.061 0.000 0.861 8 R HN 0.466 nan 8.270 nan 0.000 0.440 9 E N 0.804 120.991 120.200 -0.023 0.000 2.038 9 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 9 E C 1.680 178.289 176.600 0.016 0.000 1.000 9 E CA 1.180 57.563 56.400 -0.028 0.000 0.803 9 E CB -0.023 29.628 29.700 -0.082 0.000 0.750 9 E HN 0.238 nan 8.360 nan 0.000 0.448 10 K N -0.308 120.099 120.400 0.012 0.000 2.515 10 K HA -0.041 4.279 4.320 -0.001 0.000 0.196 10 K C 0.924 177.705 176.600 0.301 0.000 1.038 10 K CA 0.514 56.863 56.287 0.104 0.000 0.967 10 K CB 0.048 32.521 32.500 -0.044 0.000 0.780 10 K HN 0.318 nan 8.250 nan 0.000 0.483 11 G N 0.898 109.847 108.800 0.247 0.000 2.176 11 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 11 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 11 G C 0.141 175.228 174.900 0.312 0.000 1.024 11 G CA 0.064 45.304 45.100 0.235 0.000 0.755 11 G HN 0.312 nan 8.290 nan 0.000 0.507 12 Y N -0.769 119.604 120.300 0.122 0.000 2.490 12 Y HA 0.418 4.967 4.550 -0.001 0.000 0.281 12 Y C 1.275 177.223 175.900 0.079 0.000 1.174 12 Y CA -0.321 57.835 58.100 0.093 0.000 1.295 12 Y CB 0.629 39.145 38.460 0.094 0.000 1.062 12 Y HN 0.199 nan 8.280 nan 0.000 0.522 13 V N 0.723 120.783 119.914 0.244 0.000 2.483 13 V HA 0.285 4.404 4.120 -0.001 0.000 0.297 13 V C 0.291 176.481 176.094 0.161 0.000 1.027 13 V CA -1.166 61.255 62.300 0.202 0.000 0.855 13 V CB 1.487 33.458 31.823 0.247 0.000 0.995 13 V HN 0.235 nan 8.190 nan 0.000 0.424 14 T N 3.873 118.504 114.554 0.129 0.000 2.754 14 T HA 0.481 4.831 4.350 -0.001 0.000 0.286 14 T C -2.379 172.394 174.700 0.121 0.000 0.997 14 T CA -1.411 60.752 62.100 0.104 0.000 0.982 14 T CB 0.848 69.761 68.868 0.075 0.000 1.027 14 T HN 0.449 nan 8.240 nan 0.000 0.529 15 P HA 0.259 nan 4.420 nan 0.000 0.270 15 P C -0.550 176.791 177.300 0.069 0.000 1.223 15 P CA -0.643 62.518 63.100 0.102 0.000 0.785 15 P CB 0.190 31.939 31.700 0.081 0.000 0.923 16 V N 2.987 122.927 119.914 0.044 0.000 2.585 16 V HA 0.041 4.161 4.120 -0.001 0.000 0.296 16 V C 0.909 176.985 176.094 -0.030 0.000 1.035 16 V CA 0.361 62.634 62.300 -0.045 0.000 1.084 16 V CB -0.316 31.453 31.823 -0.091 0.000 0.953 16 V HN 0.462 nan 8.190 nan 0.000 0.483 17 K N 3.336 123.692 120.400 -0.072 0.000 2.267 17 K HA 0.438 4.757 4.320 -0.001 0.000 0.236 17 K C -0.280 176.194 176.600 -0.209 0.000 1.030 17 K CA -0.888 55.346 56.287 -0.087 0.000 0.930 17 K CB 0.844 33.341 32.500 -0.005 0.000 1.182 17 K HN 0.547 nan 8.250 nan 0.000 0.474 18 N N 1.857 120.424 118.700 -0.221 0.000 2.540 18 N HA 0.017 4.756 4.740 -0.001 0.000 0.275 18 N C 0.485 175.810 175.510 -0.307 0.000 1.053 18 N CA -0.061 52.861 53.050 -0.214 0.000 0.876 18 N CB 1.211 39.665 38.487 -0.055 0.000 1.284 18 N HN 0.547 nan 8.380 nan 0.000 0.518 19 Q N 2.418 121.884 119.800 -0.557 0.000 2.291 19 Q HA 0.124 4.464 4.340 -0.001 0.000 0.205 19 Q C 0.960 177.004 176.000 0.075 0.000 0.970 19 Q CA 0.901 56.410 55.803 -0.490 0.000 0.876 19 Q CB -0.027 28.380 28.738 -0.552 0.000 0.935 19 Q HN 0.658 nan 8.270 nan 0.000 0.455 20 G N 1.388 110.191 108.800 0.005 0.000 2.562 20 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.250 20 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.250 20 G C 0.162 175.055 174.900 -0.012 0.000 1.269 20 G CA 0.350 45.462 45.100 0.018 0.000 0.919 20 G HN 0.440 nan 8.290 nan 0.000 0.574 21 Q N -0.795 119.001 119.800 -0.008 0.000 2.123 21 Q HA 0.021 4.360 4.340 -0.001 0.000 0.199 21 Q C 1.963 177.974 176.000 0.019 0.000 0.966 21 Q CA 1.040 56.830 55.803 -0.023 0.000 0.845 21 Q CB -0.280 28.442 28.738 -0.027 0.000 0.907 21 Q HN 0.946 nan 8.270 nan 0.000 0.439 22 c N 1.580 120.216 118.600 0.059 0.000 2.431 22 c HA 0.041 4.611 4.570 -0.001 0.000 0.397 22 c C 1.397 175.551 174.090 0.107 0.000 1.436 22 c CA 0.410 56.796 56.329 0.094 0.000 1.596 22 c CB -0.253 42.354 42.510 0.161 0.000 2.550 22 c HN 0.569 nan 8.230 nan 0.000 0.596 23 G N 4.533 113.397 108.800 0.106 0.000 3.316 23 G HA2 0.317 4.277 3.960 -0.001 0.000 0.255 23 G HA3 0.317 4.277 3.960 -0.001 0.000 0.255 23 G C 0.753 175.746 174.900 0.156 0.000 0.880 23 G CA 0.425 45.603 45.100 0.131 0.000 1.956 23 G HN 1.147 nan 8.290 nan 0.000 0.634 24 S N -1.122 114.616 115.700 0.062 0.000 2.663 24 S HA -0.042 4.428 4.470 -0.001 0.000 0.243 24 S C 2.128 176.549 174.600 -0.298 0.000 1.009 24 S CA 0.267 58.331 58.200 -0.226 0.000 0.988 24 S CB -0.825 62.352 63.200 -0.039 0.000 0.896 24 S HN 0.774 nan 8.310 nan 0.000 0.502 25 C N 1.458 120.717 119.300 -0.067 0.000 2.403 25 C HA -0.096 4.364 4.460 -0.001 0.000 0.277 25 C C 2.683 177.585 174.990 -0.147 0.000 1.248 25 C CA 0.747 59.706 59.018 -0.098 0.000 1.762 25 C CB -2.108 25.531 27.740 -0.168 0.000 2.014 25 C HN 0.881 nan 8.230 nan 0.000 0.486 26 W N 2.298 123.531 121.300 -0.111 0.000 2.374 26 W HA 0.028 4.688 4.660 -0.001 0.000 0.288 26 W C 2.164 178.587 176.519 -0.161 0.000 1.218 26 W CA 1.264 58.510 57.345 -0.164 0.000 1.245 26 W CB -1.374 27.964 29.460 -0.204 0.000 1.126 26 W HN 0.491 nan 8.180 nan 0.000 0.545 27 A N 0.641 122.833 122.820 -1.047 0.000 1.929 27 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 27 A C 1.829 179.047 177.584 -0.609 0.000 1.176 27 A CA 1.122 52.540 52.037 -1.030 0.000 0.628 27 A CB -1.256 16.864 19.000 -1.468 0.000 0.816 27 A HN 0.220 nan 8.150 nan 0.000 0.444 28 F N -0.192 119.481 119.950 -0.461 0.000 2.163 28 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 28 F C 2.938 178.611 175.800 -0.213 0.000 1.094 28 F CA 1.452 59.256 58.000 -0.327 0.000 1.290 28 F CB -0.401 38.392 39.000 -0.344 0.000 1.017 28 F HN 0.250 nan 8.300 nan 0.000 0.483 29 S N -0.577 115.105 115.700 -0.031 0.000 2.370 29 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 29 S C 2.337 176.959 174.600 0.036 0.000 1.033 29 S CA 1.886 60.074 58.200 -0.021 0.000 1.011 29 S CB -0.488 62.682 63.200 -0.049 0.000 0.852 29 S HN 0.303 nan 8.310 nan 0.000 0.457 30 S N 0.962 116.655 115.700 -0.012 0.000 2.348 30 S HA -0.104 4.365 4.470 -0.001 0.000 0.221 30 S C 2.061 176.759 174.600 0.163 0.000 1.033 30 S CA 1.478 59.710 58.200 0.053 0.000 1.010 30 S CB -0.705 62.407 63.200 -0.146 0.000 0.891 30 S HN 0.706 nan 8.310 nan 0.000 0.442 31 V N 1.038 120.953 119.914 0.001 0.000 2.594 31 V HA 0.017 4.136 4.120 -0.001 0.000 0.253 31 V C 2.167 178.287 176.094 0.043 0.000 1.069 31 V CA 1.911 64.213 62.300 0.004 0.000 1.082 31 V CB -1.638 30.112 31.823 -0.122 0.000 0.680 31 V HN 0.419 nan 8.190 nan 0.000 0.469 32 G N 0.140 108.968 108.800 0.047 0.000 2.418 32 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.217 32 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.217 32 G C 1.714 176.667 174.900 0.088 0.000 1.158 32 G CA 1.229 46.368 45.100 0.066 0.000 0.771 32 G HN 0.898 nan 8.290 nan 0.000 0.545 33 A N 0.292 123.191 122.820 0.133 0.000 1.929 33 A HA 0.226 4.546 4.320 -0.001 0.000 0.216 33 A C 2.415 180.043 177.584 0.075 0.000 1.176 33 A CA 0.960 53.069 52.037 0.121 0.000 0.628 33 A CB -0.317 18.805 19.000 0.204 0.000 0.816 33 A HN 0.338 nan 8.150 nan 0.000 0.444 34 L N -0.731 120.559 121.223 0.111 0.000 2.083 34 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 34 L C 2.539 179.431 176.870 0.036 0.000 1.083 34 L CA 1.578 56.458 54.840 0.067 0.000 0.752 34 L CB -0.473 41.656 42.059 0.116 0.000 0.899 34 L HN 0.447 nan 8.230 nan 0.000 0.433 35 E N -0.220 120.005 120.200 0.042 0.000 2.110 35 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 35 E C 2.190 178.793 176.600 0.005 0.000 0.988 35 E CA 1.025 57.439 56.400 0.023 0.000 0.804 35 E CB -0.241 29.480 29.700 0.036 0.000 0.745 35 E HN 0.548 nan 8.360 nan 0.000 0.458 36 G N 0.611 109.427 108.800 0.026 0.000 2.404 36 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.215 36 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.215 36 G C 1.504 176.394 174.900 -0.017 0.000 1.174 36 G CA 0.326 45.450 45.100 0.039 0.000 0.780 36 G HN 0.081 nan 8.290 nan 0.000 0.537 37 Q N -0.202 119.586 119.800 -0.019 0.000 2.124 37 Q HA -0.018 4.322 4.340 -0.001 0.000 0.202 37 Q C 2.564 178.528 176.000 -0.060 0.000 0.977 37 Q CA 0.650 56.434 55.803 -0.031 0.000 0.850 37 Q CB -0.722 28.006 28.738 -0.017 0.000 0.901 37 Q HN 0.443 nan 8.270 nan 0.000 0.429 38 L N 1.399 122.590 121.223 -0.054 0.000 2.012 38 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 38 L C 2.261 179.062 176.870 -0.115 0.000 1.073 38 L CA 1.998 56.803 54.840 -0.058 0.000 0.748 38 L CB -0.694 41.346 42.059 -0.032 0.000 0.891 38 L HN 0.038 nan 8.230 nan 0.000 0.431 39 K N 0.402 120.688 120.400 -0.190 0.000 2.009 39 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 39 K C 2.290 178.638 176.600 -0.420 0.000 1.049 39 K CA 2.232 58.317 56.287 -0.337 0.000 0.929 39 K CB -0.520 31.665 32.500 -0.526 0.000 0.714 39 K HN 0.344 nan 8.250 nan 0.000 0.440 40 K N -0.334 119.785 120.400 -0.468 0.000 2.211 40 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 40 K C 1.186 177.729 176.600 -0.095 0.000 1.047 40 K CA 1.323 57.459 56.287 -0.252 0.000 0.935 40 K CB 0.126 32.643 32.500 0.029 0.000 0.728 40 K HN 0.009 nan 8.250 nan 0.000 0.452 41 K N -0.846 119.502 120.400 -0.088 0.000 2.348 41 K HA 0.030 4.350 4.320 -0.001 0.000 0.194 41 K C 1.749 178.324 176.600 -0.041 0.000 1.052 41 K CA 1.219 57.481 56.287 -0.042 0.000 1.004 41 K CB 1.031 33.515 32.500 -0.026 0.000 0.873 41 K HN 0.363 nan 8.250 nan 0.000 0.523 42 T N -4.218 110.300 114.554 -0.061 0.000 2.954 42 T HA 0.227 4.576 4.350 -0.001 0.000 0.252 42 T C 1.390 176.060 174.700 -0.050 0.000 0.983 42 T CA 0.871 62.944 62.100 -0.044 0.000 0.941 42 T CB 0.661 69.507 68.868 -0.036 0.000 1.141 42 T HN 0.204 nan 8.240 nan 0.000 0.500 43 G N 1.953 110.703 108.800 -0.083 0.000 2.176 43 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.253 43 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.253 43 G C -0.131 174.729 174.900 -0.067 0.000 0.979 43 G CA 0.191 45.246 45.100 -0.076 0.000 0.641 43 G HN 0.733 nan 8.290 nan 0.000 0.530 44 K N -0.027 120.333 120.400 -0.065 0.000 2.183 44 K HA 0.657 4.976 4.320 -0.001 0.000 0.274 44 K C -0.624 175.943 176.600 -0.055 0.000 1.009 44 K CA -0.939 55.322 56.287 -0.044 0.000 0.888 44 K CB 2.374 34.859 32.500 -0.026 0.000 1.078 44 K HN 0.115 nan 8.250 nan 0.000 0.459 45 L N 4.842 126.046 121.223 -0.032 0.000 2.257 45 L HA 0.401 4.741 4.340 -0.001 0.000 0.290 45 L C -1.221 175.651 176.870 0.004 0.000 1.044 45 L CA -0.214 54.617 54.840 -0.016 0.000 0.810 45 L CB 0.483 42.547 42.059 0.008 0.000 1.193 45 L HN 0.573 nan 8.230 nan 0.000 0.425 46 L N 5.055 126.282 121.223 0.007 0.000 2.445 46 L HA 0.456 4.796 4.340 -0.001 0.000 0.262 46 L C -0.622 176.261 176.870 0.021 0.000 0.974 46 L CA -0.646 54.203 54.840 0.015 0.000 0.822 46 L CB 2.445 44.511 42.059 0.011 0.000 1.339 46 L HN 0.664 nan 8.230 nan 0.000 0.409 47 N N 3.729 122.445 118.700 0.026 0.000 2.420 47 N HA 0.346 5.086 4.740 -0.001 0.000 0.262 47 N C -0.627 174.892 175.510 0.015 0.000 1.144 47 N CA -0.279 52.785 53.050 0.023 0.000 0.952 47 N CB 0.886 39.391 38.487 0.030 0.000 1.081 47 N HN 0.331 nan 8.380 nan 0.000 0.480 48 L N 1.033 122.255 121.223 -0.001 0.000 2.431 48 L HA 0.412 4.752 4.340 -0.001 0.000 0.260 48 L C 0.498 177.331 176.870 -0.061 0.000 1.098 48 L CA -0.851 53.985 54.840 -0.006 0.000 0.800 48 L CB 1.024 43.086 42.059 0.005 0.000 1.210 48 L HN 0.474 nan 8.230 nan 0.000 0.465 49 S N -0.364 115.293 115.700 -0.070 0.000 2.448 49 S HA 0.323 4.792 4.470 -0.001 0.000 0.320 49 S C -1.931 172.489 174.600 -0.300 0.000 1.071 49 S CA -1.281 56.830 58.200 -0.149 0.000 1.113 49 S CB 1.256 64.408 63.200 -0.080 0.000 0.972 49 S HN 0.407 nan 8.310 nan 0.000 0.465 50 P HA -0.163 nan 4.420 nan 0.000 0.218 50 P C 1.339 178.339 177.300 -0.500 0.000 1.149 50 P CA 0.997 63.673 63.100 -0.707 0.000 0.817 50 P CB 0.278 31.087 31.700 -1.484 0.000 0.785 51 Q N 0.946 120.555 119.800 -0.318 0.000 2.124 51 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 51 Q C 2.212 177.818 176.000 -0.657 0.000 0.977 51 Q CA 1.838 57.463 55.803 -0.297 0.000 0.850 51 Q CB -1.215 27.436 28.738 -0.144 0.000 0.901 51 Q HN 0.285 nan 8.270 nan 0.000 0.429 52 N N -1.174 116.946 118.700 -0.968 0.000 2.104 52 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 52 N C 1.563 176.847 175.510 -0.378 0.000 1.024 52 N CA 1.235 53.756 53.050 -0.881 0.000 0.853 52 N CB -0.062 38.187 38.487 -0.397 0.000 1.008 52 N HN 0.282 nan 8.380 nan 0.000 0.424 53 L N 0.194 121.229 121.223 -0.314 0.000 2.027 53 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 53 L C 2.422 179.224 176.870 -0.113 0.000 1.074 53 L CA 0.673 55.383 54.840 -0.218 0.000 0.745 53 L CB -0.588 41.354 42.059 -0.194 0.000 0.898 53 L HN 0.083 nan 8.230 nan 0.000 0.433 54 V N 0.194 119.973 119.914 -0.224 0.000 2.324 54 V HA -0.322 3.797 4.120 -0.001 0.000 0.250 54 V C 2.040 178.137 176.094 0.006 0.000 1.060 54 V CA 2.068 64.334 62.300 -0.057 0.000 1.042 54 V CB -0.505 31.246 31.823 -0.120 0.000 0.650 54 V HN 0.457 nan 8.190 nan 0.000 0.450 55 D N -1.348 119.007 120.400 -0.075 0.000 2.213 55 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 55 D C 1.893 178.169 176.300 -0.040 0.000 0.961 55 D CA 1.358 55.352 54.000 -0.009 0.000 0.853 55 D CB -0.072 40.780 40.800 0.087 0.000 0.967 55 D HN 0.498 nan 8.370 nan 0.000 0.496 56 c N 0.046 118.546 118.600 -0.167 0.000 2.935 56 c HA 0.222 4.792 4.570 -0.001 0.000 0.308 56 c C 1.001 174.762 174.090 -0.549 0.000 1.263 56 c CA -0.449 55.706 56.329 -0.291 0.000 1.738 56 c CB 0.350 42.694 42.510 -0.276 0.000 2.237 56 c HN -0.039 nan 8.230 nan 0.000 0.600 57 V N 3.595 123.182 119.914 -0.544 0.000 2.341 57 V HA 0.057 4.177 4.120 -0.001 0.000 0.248 57 V C 1.476 177.446 176.094 -0.207 0.000 1.107 57 V CA 0.903 62.943 62.300 -0.433 0.000 1.069 57 V CB -0.264 31.407 31.823 -0.253 0.000 1.177 57 V HN 0.694 nan 8.190 nan 0.000 0.492 58 S N 1.957 117.575 115.700 -0.137 0.000 2.481 58 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 58 S C 1.522 176.072 174.600 -0.083 0.000 0.996 58 S CA 0.873 59.026 58.200 -0.078 0.000 0.942 58 S CB -0.111 63.071 63.200 -0.030 0.000 0.768 58 S HN 0.776 nan 8.310 nan 0.000 0.520 59 E N 1.200 121.340 120.200 -0.099 0.000 2.274 59 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 59 E C 0.102 176.603 176.600 -0.166 0.000 0.996 59 E CA 0.210 56.548 56.400 -0.104 0.000 0.840 59 E CB 0.133 29.781 29.700 -0.087 0.000 0.772 59 E HN 0.491 nan 8.360 nan 0.000 0.491 60 N N 0.156 118.700 118.700 -0.259 0.000 2.566 60 N HA 0.041 4.780 4.740 -0.001 0.000 0.299 60 N C -0.394 174.978 175.510 -0.229 0.000 1.277 60 N CA -0.132 52.683 53.050 -0.392 0.000 0.965 60 N CB 0.653 38.627 38.487 -0.856 0.000 1.142 60 N HN -0.090 nan 8.380 nan 0.000 0.596 61 D N -1.078 119.193 120.400 -0.216 0.000 2.788 61 D HA 0.318 4.958 4.640 -0.001 0.000 0.289 61 D C 0.886 177.208 176.300 0.038 0.000 1.340 61 D CA -0.001 53.953 54.000 -0.077 0.000 0.831 61 D CB -0.370 40.378 40.800 -0.086 0.000 1.103 61 D HN 0.703 nan 8.370 nan 0.000 0.476 62 G N 0.235 109.118 108.800 0.139 0.000 2.634 62 G HA2 -0.437 3.522 3.960 -0.001 0.000 0.318 62 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.318 62 G C 1.496 176.575 174.900 0.298 0.000 1.207 62 G CA 0.509 45.754 45.100 0.241 0.000 0.987 62 G HN 0.435 nan 8.290 nan 0.000 0.547 63 c N 1.956 120.653 118.600 0.161 0.000 2.539 63 c HA 0.415 4.985 4.570 -0.001 0.000 0.268 63 c C 2.718 176.884 174.090 0.126 0.000 1.395 63 c CA 0.992 57.405 56.329 0.139 0.000 1.757 63 c CB -1.053 41.504 42.510 0.077 0.000 1.851 63 c HN 1.063 nan 8.230 nan 0.000 0.545 64 G N -0.196 108.665 108.800 0.101 0.000 3.181 64 G HA2 0.465 4.424 3.960 -0.001 0.000 0.219 64 G HA3 0.465 4.424 3.960 -0.001 0.000 0.219 64 G C 0.690 175.612 174.900 0.036 0.000 1.182 64 G CA 0.862 45.994 45.100 0.053 0.000 0.791 64 G HN 0.858 nan 8.290 nan 0.000 0.537 65 G N -2.168 106.710 108.800 0.130 0.000 2.541 65 G HA2 0.502 4.461 3.960 -0.001 0.000 0.686 65 G HA3 0.502 4.461 3.960 -0.001 0.000 0.686 65 G C -0.045 174.608 174.900 -0.412 0.000 1.286 65 G CA -0.350 44.770 45.100 0.033 0.000 0.894 65 G HN 1.649 nan 8.290 nan 0.000 0.575 66 G N -1.664 106.591 108.800 -0.907 0.000 2.340 66 G HA2 0.700 4.660 3.960 -0.001 0.000 0.299 66 G HA3 0.700 4.660 3.960 -0.001 0.000 0.299 66 G C -1.902 172.234 174.900 -1.273 0.000 1.291 66 G CA -0.274 43.956 45.100 -1.450 0.000 0.841 66 G HN 1.319 nan 8.290 nan 0.000 0.500 67 Y N -0.585 119.258 120.300 -0.762 0.000 2.499 67 Y HA 0.538 5.088 4.550 -0.001 0.000 0.347 67 Y C 1.479 177.147 175.900 -0.388 0.000 0.987 67 Y CA -0.860 56.992 58.100 -0.415 0.000 1.044 67 Y CB 2.280 40.541 38.460 -0.332 0.000 1.245 67 Y HN 0.440 nan 8.280 nan 0.000 0.461 68 M N 0.137 119.658 119.600 -0.131 0.000 2.086 68 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 68 M C 2.197 178.055 176.300 -0.736 0.000 1.067 68 M CA 2.350 57.404 55.300 -0.410 0.000 1.116 68 M CB -0.845 31.557 32.600 -0.331 0.000 1.348 68 M HN 0.895 nan 8.290 nan 0.000 0.407 69 T N -1.049 113.207 114.554 -0.496 0.000 2.665 69 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 69 T C 1.766 176.171 174.700 -0.493 0.000 1.035 69 T CA 1.886 63.593 62.100 -0.656 0.000 1.151 69 T CB -0.830 67.594 68.868 -0.740 0.000 0.862 69 T HN 0.274 nan 8.240 nan 0.000 0.438 70 N N 2.527 121.028 118.700 -0.331 0.000 2.205 70 N HA 0.022 4.761 4.740 -0.001 0.000 0.186 70 N C 2.155 177.574 175.510 -0.151 0.000 1.015 70 N CA 1.529 54.450 53.050 -0.214 0.000 0.862 70 N CB -0.865 37.493 38.487 -0.216 0.000 0.986 70 N HN 0.700 nan 8.380 nan 0.000 0.429 71 A N 0.231 122.912 122.820 -0.231 0.000 1.897 71 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 71 A C 1.777 179.377 177.584 0.027 0.000 1.181 71 A CA 0.788 52.783 52.037 -0.070 0.000 0.620 71 A CB -0.653 18.314 19.000 -0.053 0.000 0.821 71 A HN 0.132 nan 8.150 nan 0.000 0.443 72 F N 0.297 120.257 119.950 0.017 0.000 2.134 72 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 72 F C 2.618 178.447 175.800 0.048 0.000 1.097 72 F CA 1.308 59.324 58.000 0.025 0.000 1.264 72 F CB -1.167 37.827 39.000 -0.010 0.000 1.001 72 F HN 0.281 nan 8.300 nan 0.000 0.479 73 Q N -1.118 118.787 119.800 0.174 0.000 2.084 73 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 73 Q C 2.139 178.202 176.000 0.106 0.000 0.978 73 Q CA 1.913 57.804 55.803 0.146 0.000 0.844 73 Q CB -0.633 28.164 28.738 0.099 0.000 0.898 73 Q HN 0.563 nan 8.270 nan 0.000 0.426 74 Y N 0.621 120.926 120.300 0.009 0.000 2.128 74 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 74 Y C 1.971 177.862 175.900 -0.014 0.000 1.154 74 Y CA 1.421 59.513 58.100 -0.014 0.000 1.149 74 Y CB -0.370 38.073 38.460 -0.027 0.000 0.976 74 Y HN -0.145 nan 8.280 nan 0.000 0.505 75 V N 1.353 121.185 119.914 -0.136 0.000 2.407 75 V HA -0.352 3.767 4.120 -0.001 0.000 0.248 75 V C 2.495 178.466 176.094 -0.205 0.000 1.055 75 V CA 2.312 64.475 62.300 -0.229 0.000 1.049 75 V CB -0.948 30.911 31.823 0.061 0.000 0.662 75 V HN 0.587 nan 8.190 nan 0.000 0.455 76 Q N 0.494 120.247 119.800 -0.078 0.000 2.050 76 Q HA -0.269 4.070 4.340 -0.001 0.000 0.202 76 Q C 2.392 178.329 176.000 -0.105 0.000 0.980 76 Q CA 2.119 57.891 55.803 -0.052 0.000 0.840 76 Q CB -0.187 28.564 28.738 0.021 0.000 0.898 76 Q HN 0.630 nan 8.270 nan 0.000 0.424 77 K N -0.092 120.225 120.400 -0.138 0.000 2.155 77 K HA -0.151 4.169 4.320 -0.001 0.000 0.203 77 K C 1.496 177.969 176.600 -0.212 0.000 1.052 77 K CA 1.445 57.652 56.287 -0.133 0.000 0.948 77 K CB -0.005 32.442 32.500 -0.089 0.000 0.728 77 K HN 0.154 nan 8.250 nan 0.000 0.448 78 N N 0.698 119.152 118.700 -0.410 0.000 2.412 78 N HA -0.013 4.727 4.740 -0.001 0.000 0.184 78 N C -0.584 174.738 175.510 -0.313 0.000 1.101 78 N CA 0.210 52.965 53.050 -0.493 0.000 0.881 78 N CB 0.170 38.026 38.487 -1.051 0.000 0.969 78 N HN 0.122 nan 8.380 nan 0.000 0.459 79 R N -1.550 118.823 120.500 -0.211 0.000 3.641 79 R HA -0.152 4.187 4.340 -0.001 0.000 0.286 79 R C 0.002 176.267 176.300 -0.058 0.000 1.153 79 R CA 0.498 56.540 56.100 -0.097 0.000 0.775 79 R CB -2.127 28.149 30.300 -0.041 0.000 1.215 79 R HN 0.393 nan 8.270 nan 0.000 0.474 80 G N -0.609 108.119 108.800 -0.120 0.000 2.336 80 G HA2 0.407 4.367 3.960 -0.001 0.000 0.300 80 G HA3 0.407 4.367 3.960 -0.001 0.000 0.300 80 G C -1.626 173.270 174.900 -0.007 0.000 1.375 80 G CA -0.470 44.633 45.100 0.006 0.000 0.885 80 G HN 0.127 nan 8.290 nan 0.000 0.599 81 I N 0.186 120.854 120.570 0.163 0.000 2.656 81 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 81 I C -1.142 175.156 176.117 0.302 0.000 1.144 81 I CA -0.947 60.498 61.300 0.243 0.000 1.038 81 I CB 2.039 40.131 38.000 0.153 0.000 1.244 81 I HN 0.502 nan 8.210 nan 0.000 0.420 82 D N 4.462 125.091 120.400 0.381 0.000 2.357 82 D HA 0.211 4.850 4.640 -0.001 0.000 0.242 82 D C 0.061 176.450 176.300 0.149 0.000 1.153 82 D CA 0.183 54.330 54.000 0.246 0.000 0.918 82 D CB 1.410 42.395 40.800 0.309 0.000 1.181 82 D HN 0.581 nan 8.370 nan 0.000 0.435 83 S N 0.219 115.982 115.700 0.106 0.000 2.624 83 S HA 0.050 4.519 4.470 -0.001 0.000 0.263 83 S C 1.159 175.809 174.600 0.084 0.000 1.287 83 S CA -0.532 57.711 58.200 0.073 0.000 0.990 83 S CB 1.464 64.696 63.200 0.054 0.000 0.950 83 S HN 0.451 nan 8.310 nan 0.000 0.561 84 E N 0.768 121.001 120.200 0.056 0.000 2.118 84 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 84 E C 1.195 177.849 176.600 0.089 0.000 0.992 84 E CA 1.964 58.404 56.400 0.065 0.000 0.804 84 E CB -0.468 29.259 29.700 0.045 0.000 0.741 84 E HN 0.700 nan 8.360 nan 0.000 0.458 85 D N -0.254 120.187 120.400 0.068 0.000 2.144 85 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 85 D C 1.445 177.781 176.300 0.060 0.000 0.984 85 D CA 1.563 55.597 54.000 0.058 0.000 0.834 85 D CB -0.207 40.617 40.800 0.040 0.000 0.955 85 D HN 0.356 nan 8.370 nan 0.000 0.465 86 A N -1.034 121.829 122.820 0.072 0.000 2.251 86 A HA -0.030 4.290 4.320 -0.001 0.000 0.209 86 A C 0.045 177.692 177.584 0.104 0.000 1.187 86 A CA 0.205 52.275 52.037 0.055 0.000 0.823 86 A CB 0.072 19.091 19.000 0.031 0.000 0.846 86 A HN 0.213 nan 8.150 nan 0.000 0.486 87 Y N -0.550 119.758 120.300 0.014 0.000 2.574 87 Y HA 0.309 4.858 4.550 -0.001 0.000 0.299 87 Y C -3.229 172.690 175.900 0.033 0.000 1.130 87 Y CA -3.066 55.048 58.100 0.023 0.000 1.368 87 Y CB 0.690 39.176 38.460 0.044 0.000 1.129 87 Y HN 0.028 nan 8.280 nan 0.000 0.540 88 P HA 0.072 nan 4.420 nan 0.000 0.271 88 P C -0.809 176.606 177.300 0.191 0.000 1.216 88 P CA 0.184 63.394 63.100 0.183 0.000 0.776 88 P CB 0.508 32.279 31.700 0.118 0.000 0.881 89 Y N 3.522 123.845 120.300 0.038 0.000 2.465 89 Y HA 0.215 4.764 4.550 -0.001 0.000 0.331 89 Y C 1.052 176.981 175.900 0.048 0.000 1.102 89 Y CA 0.164 58.273 58.100 0.015 0.000 1.358 89 Y CB 0.382 38.861 38.460 0.032 0.000 1.213 89 Y HN 0.188 nan 8.280 nan 0.000 0.525 90 V N 2.393 121.963 119.914 -0.574 0.000 3.346 90 V HA 0.392 4.512 4.120 -0.001 0.000 0.309 90 V C 1.042 176.763 176.094 -0.622 0.000 1.457 90 V CA 0.156 62.193 62.300 -0.438 0.000 1.069 90 V CB 0.040 31.752 31.823 -0.185 0.000 0.944 90 V HN 1.239 nan 8.190 nan 0.000 0.449 91 G N 1.250 109.271 108.800 -1.299 0.000 2.225 91 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.267 91 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.267 91 G C -0.004 174.742 174.900 -0.256 0.000 1.024 91 G CA 1.092 45.757 45.100 -0.724 0.000 0.784 91 G HN 1.280 nan 8.290 nan 0.000 0.507 92 Q N -1.594 118.070 119.800 -0.227 0.000 2.534 92 Q HA 0.619 4.958 4.340 -0.001 0.000 0.290 92 Q C -0.871 175.091 176.000 -0.063 0.000 0.991 92 Q CA -1.158 54.588 55.803 -0.094 0.000 0.783 92 Q CB 1.173 29.867 28.738 -0.073 0.000 1.470 92 Q HN 0.322 nan 8.270 nan 0.000 0.406 93 E N 1.031 121.219 120.200 -0.019 0.000 2.338 93 E HA 0.232 4.581 4.350 -0.001 0.000 0.272 93 E C -0.800 175.806 176.600 0.009 0.000 1.029 93 E CA -0.041 56.361 56.400 0.004 0.000 0.872 93 E CB 0.927 30.638 29.700 0.019 0.000 1.015 93 E HN 0.441 nan 8.360 nan 0.000 0.417 94 E N 1.117 121.335 120.200 0.030 0.000 2.445 94 E HA 0.359 4.708 4.350 -0.001 0.000 0.273 94 E C -0.865 175.771 176.600 0.059 0.000 0.961 94 E CA -0.914 55.512 56.400 0.043 0.000 0.807 94 E CB 1.348 31.086 29.700 0.064 0.000 1.362 94 E HN 0.233 nan 8.360 nan 0.000 0.453 95 S N 0.327 116.058 115.700 0.053 0.000 2.569 95 S HA -0.028 4.442 4.470 -0.001 0.000 0.274 95 S C 0.024 174.686 174.600 0.104 0.000 1.353 95 S CA -0.574 57.661 58.200 0.059 0.000 1.023 95 S CB 0.488 63.712 63.200 0.040 0.000 0.876 95 S HN 0.576 nan 8.310 nan 0.000 0.540 96 c N 3.420 122.087 118.600 0.113 0.000 2.632 96 c HA 0.356 4.926 4.570 -0.001 0.000 0.415 96 c C 0.820 175.011 174.090 0.168 0.000 1.332 96 c CA -0.102 56.338 56.329 0.185 0.000 1.874 96 c CB -1.554 41.053 42.510 0.162 0.000 2.596 96 c HN 0.848 nan 8.230 nan 0.000 0.590 97 M N 5.901 125.620 119.600 0.198 0.000 2.747 97 M HA 0.131 4.611 4.480 -0.001 0.000 0.402 97 M C -0.428 175.797 176.300 -0.125 0.000 1.238 97 M CA -0.386 54.867 55.300 -0.077 0.000 0.877 97 M CB 0.037 32.455 32.600 -0.304 0.000 1.424 97 M HN 0.800 nan 8.290 nan 0.000 0.511 98 Y N 2.449 122.834 120.300 0.141 0.000 2.811 98 Y HA 0.013 4.563 4.550 -0.001 0.000 0.334 98 Y C -0.100 175.836 175.900 0.061 0.000 1.247 98 Y CA 0.844 59.072 58.100 0.213 0.000 1.526 98 Y CB 0.303 38.931 38.460 0.281 0.000 1.284 98 Y HN 0.233 nan 8.280 nan 0.000 0.586 99 N N 8.272 126.510 118.700 -0.769 0.000 2.461 99 N HA 0.318 5.058 4.740 -0.001 0.000 0.284 99 N C -2.289 172.740 175.510 -0.802 0.000 1.049 99 N CA -2.425 50.263 53.050 -0.604 0.000 0.889 99 N CB 1.984 40.284 38.487 -0.312 0.000 1.365 99 N HN 0.321 nan 8.380 nan 0.000 0.499 100 P HA -0.109 nan 4.420 nan 0.000 0.218 100 P C 0.880 178.092 177.300 -0.147 0.000 1.148 100 P CA 1.317 64.254 63.100 -0.272 0.000 0.822 100 P CB 0.187 31.875 31.700 -0.020 0.000 0.784 101 T N -0.532 113.937 114.554 -0.141 0.000 2.849 101 T HA -0.080 4.270 4.350 -0.001 0.000 0.270 101 T C 1.871 176.528 174.700 -0.071 0.000 1.066 101 T CA 1.708 63.759 62.100 -0.081 0.000 1.130 101 T CB -0.875 67.950 68.868 -0.073 0.000 0.864 101 T HN 0.264 nan 8.240 nan 0.000 0.481 102 G N 0.871 109.607 108.800 -0.108 0.000 3.284 102 G HA2 0.116 4.075 3.960 -0.001 0.000 0.236 102 G HA3 0.116 4.075 3.960 -0.001 0.000 0.236 102 G C 0.281 175.178 174.900 -0.004 0.000 1.158 102 G CA -0.501 44.567 45.100 -0.053 0.000 0.774 102 G HN 0.397 nan 8.290 nan 0.000 0.545 103 K N 0.690 121.091 120.400 0.003 0.000 2.472 103 K HA 0.308 4.627 4.320 -0.001 0.000 0.280 103 K C 0.825 177.467 176.600 0.071 0.000 1.028 103 K CA 0.414 56.755 56.287 0.090 0.000 1.045 103 K CB 0.706 33.276 32.500 0.116 0.000 0.902 103 K HN 0.015 nan 8.250 nan 0.000 0.478 104 A N 3.341 126.212 122.820 0.085 0.000 2.456 104 A HA 0.427 4.747 4.320 -0.001 0.000 0.237 104 A C -0.246 177.368 177.584 0.050 0.000 1.217 104 A CA 0.421 52.492 52.037 0.056 0.000 0.962 104 A CB 0.607 19.637 19.000 0.051 0.000 1.079 104 A HN 0.748 nan 8.150 nan 0.000 0.536 105 A N -0.221 122.637 122.820 0.064 0.000 2.604 105 A HA 0.672 4.991 4.320 -0.001 0.000 0.295 105 A C -0.995 176.619 177.584 0.049 0.000 1.067 105 A CA -0.649 51.417 52.037 0.048 0.000 0.683 105 A CB 1.001 20.028 19.000 0.044 0.000 1.281 105 A HN 0.147 nan 8.150 nan 0.000 0.407 106 K N -0.605 119.814 120.400 0.031 0.000 2.313 106 K HA 0.794 5.113 4.320 -0.001 0.000 0.235 106 K C -1.111 175.499 176.600 0.017 0.000 1.035 106 K CA -0.664 55.635 56.287 0.020 0.000 0.868 106 K CB 2.140 34.647 32.500 0.012 0.000 1.232 106 K HN 0.906 nan 8.250 nan 0.000 0.459 107 C N 1.032 120.338 119.300 0.010 0.000 2.752 107 C HA 0.391 4.851 4.460 -0.001 0.000 0.360 107 C C -0.220 174.775 174.990 0.008 0.000 1.081 107 C CA -0.661 58.365 59.018 0.013 0.000 1.272 107 C CB 0.676 28.443 27.740 0.046 0.000 1.754 107 C HN 0.992 nan 8.230 nan 0.000 0.483 108 R N 4.058 124.558 120.500 0.001 0.000 2.466 108 R HA 0.588 4.927 4.340 -0.001 0.000 0.279 108 R C 0.822 177.118 176.300 -0.006 0.000 0.976 108 R CA 0.421 56.519 56.100 -0.004 0.000 1.081 108 R CB 0.279 30.574 30.300 -0.009 0.000 1.215 108 R HN 1.289 nan 8.270 nan 0.000 0.546 109 G N 1.045 109.854 108.800 0.015 0.000 2.302 109 G HA2 0.048 4.007 3.960 -0.001 0.000 0.264 109 G HA3 0.048 4.007 3.960 -0.001 0.000 0.264 109 G C -1.907 173.025 174.900 0.053 0.000 1.335 109 G CA -0.561 44.560 45.100 0.036 0.000 0.982 109 G HN 0.273 nan 8.290 nan 0.000 0.473 110 Y N -1.125 119.096 120.300 -0.132 0.000 2.609 110 Y HA 0.893 5.442 4.550 -0.001 0.000 0.336 110 Y C -0.651 175.049 175.900 -0.333 0.000 1.129 110 Y CA -1.558 56.383 58.100 -0.265 0.000 1.040 110 Y CB 1.213 39.622 38.460 -0.085 0.000 1.310 110 Y HN 0.667 nan 8.280 nan 0.000 0.460 111 R N 2.010 122.142 120.500 -0.613 0.000 2.711 111 R HA 0.425 4.765 4.340 -0.001 0.000 0.284 111 R C -1.090 174.985 176.300 -0.375 0.000 0.968 111 R CA -0.909 54.811 56.100 -0.633 0.000 0.924 111 R CB 2.408 32.197 30.300 -0.853 0.000 1.162 111 R HN 0.892 nan 8.270 nan 0.000 0.465 112 E N 2.292 122.411 120.200 -0.136 0.000 2.222 112 E HA 0.357 4.707 4.350 -0.001 0.000 0.272 112 E C 0.016 176.627 176.600 0.018 0.000 0.982 112 E CA -0.916 55.486 56.400 0.002 0.000 0.842 112 E CB 1.659 31.398 29.700 0.064 0.000 1.144 112 E HN 0.224 nan 8.360 nan 0.000 0.397 113 I N 2.444 123.053 120.570 0.066 0.000 2.428 113 I HA 0.190 4.360 4.170 -0.001 0.000 0.289 113 I C -2.068 174.079 176.117 0.050 0.000 1.019 113 I CA -2.849 58.501 61.300 0.083 0.000 1.351 113 I CB -0.096 37.959 38.000 0.092 0.000 1.412 113 I HN 0.163 nan 8.210 nan 0.000 0.513 114 P HA -0.018 nan 4.420 nan 0.000 0.261 114 P C 0.072 177.390 177.300 0.029 0.000 1.183 114 P CA 0.042 63.162 63.100 0.033 0.000 0.761 114 P CB 0.260 31.981 31.700 0.036 0.000 0.785 115 E N 2.689 122.901 120.200 0.021 0.000 2.694 115 E HA 0.049 4.399 4.350 -0.001 0.000 0.250 115 E C 1.264 177.878 176.600 0.024 0.000 0.963 115 E CA 1.007 57.417 56.400 0.018 0.000 0.949 115 E CB -0.533 29.173 29.700 0.011 0.000 0.911 115 E HN 0.781 nan 8.360 nan 0.000 0.500 116 G N 4.312 113.127 108.800 0.026 0.000 2.234 116 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 116 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 116 G C 0.336 175.266 174.900 0.051 0.000 0.987 116 G CA 0.246 45.368 45.100 0.037 0.000 0.625 116 G HN 0.622 nan 8.290 nan 0.000 0.532 117 N N 1.281 120.010 118.700 0.048 0.000 2.482 117 N HA 0.272 5.011 4.740 -0.001 0.000 0.242 117 N C 1.199 176.760 175.510 0.085 0.000 1.100 117 N CA 0.172 53.259 53.050 0.061 0.000 0.946 117 N CB 0.426 38.944 38.487 0.051 0.000 1.227 117 N HN 0.580 nan 8.380 nan 0.000 0.508 118 E N 1.944 122.220 120.200 0.125 0.000 2.274 118 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 118 E C 1.338 178.076 176.600 0.229 0.000 0.996 118 E CA 0.660 57.198 56.400 0.231 0.000 0.840 118 E CB 0.401 30.295 29.700 0.323 0.000 0.772 118 E HN 0.553 nan 8.360 nan 0.000 0.491 119 K N 0.826 121.297 120.400 0.119 0.000 2.031 119 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 119 K C 2.127 178.772 176.600 0.075 0.000 1.049 119 K CA 1.004 57.331 56.287 0.068 0.000 0.939 119 K CB -0.049 32.472 32.500 0.035 0.000 0.717 119 K HN 0.042 nan 8.250 nan 0.000 0.438 120 A N 1.429 124.296 122.820 0.079 0.000 1.940 120 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 120 A C 2.021 179.665 177.584 0.101 0.000 1.176 120 A CA 1.378 53.463 52.037 0.080 0.000 0.631 120 A CB -0.551 18.493 19.000 0.074 0.000 0.814 120 A HN 0.414 nan 8.150 nan 0.000 0.446 121 L N -0.079 121.211 121.223 0.112 0.000 2.109 121 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 121 L C 2.210 179.192 176.870 0.187 0.000 1.086 121 L CA 2.518 57.413 54.840 0.092 0.000 0.760 121 L CB -0.571 41.451 42.059 -0.061 0.000 0.910 121 L HN 0.433 nan 8.230 nan 0.000 0.437 122 K N -0.370 120.195 120.400 0.274 0.000 2.032 122 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 122 K C 2.236 178.886 176.600 0.084 0.000 1.048 122 K CA 1.726 58.076 56.287 0.104 0.000 0.927 122 K CB -0.099 32.288 32.500 -0.189 0.000 0.712 122 K HN 0.367 nan 8.250 nan 0.000 0.441 123 R N -0.087 120.458 120.500 0.075 0.000 2.090 123 R HA -0.050 4.289 4.340 -0.001 0.000 0.228 123 R C 2.470 178.817 176.300 0.077 0.000 1.110 123 R CA 0.942 57.089 56.100 0.077 0.000 0.973 123 R CB -0.353 29.980 30.300 0.055 0.000 0.869 123 R HN 0.245 nan 8.270 nan 0.000 0.440 124 A N 1.106 123.968 122.820 0.071 0.000 1.873 124 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 124 A C 2.391 179.963 177.584 -0.020 0.000 1.193 124 A CA 1.790 53.821 52.037 -0.010 0.000 0.629 124 A CB -0.824 18.213 19.000 0.060 0.000 0.826 124 A HN 0.116 nan 8.150 nan 0.000 0.447 125 V N -0.248 119.743 119.914 0.128 0.000 2.392 125 V HA -0.278 3.842 4.120 -0.001 0.000 0.249 125 V C 3.014 179.302 176.094 0.323 0.000 1.059 125 V CA 2.118 64.566 62.300 0.246 0.000 1.051 125 V CB -1.239 30.868 31.823 0.473 0.000 0.658 125 V HN 0.659 nan 8.190 nan 0.000 0.455 126 A N -0.396 122.606 122.820 0.303 0.000 1.897 126 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 126 A C 2.326 180.005 177.584 0.157 0.000 1.181 126 A CA 1.694 53.886 52.037 0.258 0.000 0.620 126 A CB -0.355 18.789 19.000 0.239 0.000 0.821 126 A HN 0.442 nan 8.150 nan 0.000 0.443 127 R N -0.914 119.634 120.500 0.079 0.000 2.057 127 R HA 0.098 4.437 4.340 -0.001 0.000 0.224 127 R C 2.036 178.320 176.300 -0.027 0.000 1.136 127 R CA 1.477 57.592 56.100 0.024 0.000 0.968 127 R CB -0.729 29.568 30.300 -0.006 0.000 0.863 127 R HN 0.348 nan 8.270 nan 0.000 0.433 128 V N -1.117 118.708 119.914 -0.148 0.000 2.331 128 V HA 0.321 4.441 4.120 -0.001 0.000 0.242 128 V C 1.237 177.192 176.094 -0.233 0.000 1.034 128 V CA 1.444 63.569 62.300 -0.292 0.000 1.027 128 V CB -0.552 30.809 31.823 -0.770 0.000 0.667 128 V HN 0.588 nan 8.190 nan 0.000 0.457 129 G N -0.593 108.033 108.800 -0.290 0.000 2.302 129 G HA2 0.072 4.032 3.960 -0.001 0.000 0.276 129 G HA3 0.072 4.032 3.960 -0.001 0.000 0.276 129 G C -3.316 171.302 174.900 -0.470 0.000 1.316 129 G CA -0.722 44.001 45.100 -0.630 0.000 0.988 129 G HN 0.147 nan 8.290 nan 0.000 0.479 130 P HA 0.434 nan 4.420 nan 0.000 0.265 130 P C -0.279 177.006 177.300 -0.025 0.000 1.193 130 P CA -0.102 62.918 63.100 -0.133 0.000 0.765 130 P CB 1.164 32.832 31.700 -0.053 0.000 0.823 131 V N 2.913 122.857 119.914 0.050 0.000 2.604 131 V HA 0.271 4.390 4.120 -0.001 0.000 0.305 131 V C 0.216 176.380 176.094 0.115 0.000 1.043 131 V CA -0.550 61.818 62.300 0.113 0.000 0.888 131 V CB 1.994 33.879 31.823 0.103 0.000 0.995 131 V HN 0.404 nan 8.190 nan 0.000 0.429 132 S N 3.320 119.127 115.700 0.178 0.000 2.505 132 S HA 0.550 5.019 4.470 -0.001 0.000 0.276 132 S C -0.127 174.514 174.600 0.069 0.000 1.274 132 S CA -0.425 57.858 58.200 0.138 0.000 1.053 132 S CB 1.013 64.352 63.200 0.232 0.000 0.919 132 S HN 0.883 nan 8.310 nan 0.000 0.490 133 V N 0.124 120.035 119.914 -0.004 0.000 3.040 133 V HA 1.023 5.142 4.120 -0.001 0.000 0.312 133 V C -0.411 175.641 176.094 -0.069 0.000 1.115 133 V CA -1.316 60.956 62.300 -0.047 0.000 0.998 133 V CB 1.556 33.310 31.823 -0.114 0.000 1.042 133 V HN 0.870 nan 8.190 nan 0.000 0.433 134 A N 3.693 126.476 122.820 -0.061 0.000 2.337 134 A HA 0.996 5.315 4.320 -0.001 0.000 0.329 134 A C -0.433 177.110 177.584 -0.068 0.000 1.146 134 A CA -0.626 51.370 52.037 -0.069 0.000 0.800 134 A CB 1.119 20.101 19.000 -0.030 0.000 1.220 134 A HN 1.819 nan 8.150 nan 0.000 0.472 135 I N -1.689 118.830 120.570 -0.084 0.000 3.174 135 I HA 0.665 4.834 4.170 -0.001 0.000 0.313 135 I C -1.028 175.024 176.117 -0.108 0.000 1.155 135 I CA -1.020 60.228 61.300 -0.087 0.000 0.977 135 I CB 2.181 40.114 38.000 -0.111 0.000 1.248 135 I HN 0.483 nan 8.210 nan 0.000 0.453 136 D N 2.432 122.764 120.400 -0.113 0.000 2.347 136 D HA 0.564 5.203 4.640 -0.001 0.000 0.235 136 D C 0.167 176.286 176.300 -0.302 0.000 1.149 136 D CA -0.308 53.614 54.000 -0.129 0.000 0.850 136 D CB 1.623 42.389 40.800 -0.056 0.000 1.061 136 D HN 0.766 nan 8.370 nan 0.000 0.487 137 A N 2.941 125.524 122.820 -0.395 0.000 2.535 137 A HA 0.154 4.473 4.320 -0.001 0.000 0.273 137 A C 1.559 178.962 177.584 -0.301 0.000 1.267 137 A CA 0.182 51.723 52.037 -0.827 0.000 0.940 137 A CB -0.241 18.163 19.000 -0.994 0.000 1.101 137 A HN 0.513 nan 8.150 nan 0.000 0.521 138 S N -0.385 115.245 115.700 -0.116 0.000 2.522 138 S HA 0.190 4.659 4.470 -0.001 0.000 0.227 138 S C 0.615 175.270 174.600 0.091 0.000 0.986 138 S CA -0.028 58.175 58.200 0.005 0.000 0.929 138 S CB -0.546 62.656 63.200 0.003 0.000 0.769 138 S HN 0.420 nan 8.310 nan 0.000 0.529 139 L N 2.053 123.360 121.223 0.139 0.000 2.380 139 L HA 0.204 4.543 4.340 -0.001 0.000 0.273 139 L C 1.732 178.797 176.870 0.324 0.000 1.138 139 L CA -0.409 54.566 54.840 0.225 0.000 0.832 139 L CB 0.527 42.749 42.059 0.271 0.000 1.124 139 L HN 0.132 nan 8.230 nan 0.000 0.454 140 T N 0.165 114.895 114.554 0.292 0.000 2.685 140 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 140 T C 1.907 176.903 174.700 0.494 0.000 1.034 140 T CA 2.066 64.394 62.100 0.381 0.000 1.149 140 T CB -0.086 68.936 68.868 0.255 0.000 0.860 140 T HN 0.879 nan 8.240 nan 0.000 0.449 141 S N 0.932 116.890 115.700 0.430 0.000 2.402 141 S HA -0.075 4.394 4.470 -0.001 0.000 0.229 141 S C 1.810 176.754 174.600 0.572 0.000 1.021 141 S CA 0.717 59.211 58.200 0.491 0.000 0.974 141 S CB -0.850 62.627 63.200 0.461 0.000 0.800 141 S HN 0.520 nan 8.310 nan 0.000 0.484 142 F N 2.409 122.558 119.950 0.332 0.000 2.084 142 F HA -0.017 4.509 4.527 -0.001 0.000 0.296 142 F C 2.643 178.648 175.800 0.342 0.000 1.111 142 F CA 1.736 59.720 58.000 -0.025 0.000 1.224 142 F CB -0.556 38.399 39.000 -0.074 0.000 0.991 142 F HN 0.151 nan 8.300 nan 0.000 0.471 143 Q N -0.998 119.149 119.800 0.577 0.000 2.234 143 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 143 Q C 1.288 177.372 176.000 0.140 0.000 0.980 143 Q CA 1.614 57.682 55.803 0.442 0.000 0.869 143 Q CB -0.229 28.590 28.738 0.136 0.000 0.912 143 Q HN 0.489 nan 8.270 nan 0.000 0.436 144 F N -1.697 118.413 119.950 0.268 0.000 2.653 144 F HA 0.140 4.666 4.527 -0.001 0.000 0.304 144 F C 0.182 175.965 175.800 -0.028 0.000 1.092 144 F CA -0.964 57.101 58.000 0.109 0.000 1.279 144 F CB 0.125 39.176 39.000 0.086 0.000 1.044 144 F HN -0.000 nan 8.300 nan 0.000 0.564 145 Y N 1.706 121.952 120.300 -0.091 0.000 2.904 145 Y HA -0.063 4.486 4.550 -0.001 0.000 0.336 145 Y C 1.451 177.083 175.900 -0.446 0.000 1.263 145 Y CA 0.487 58.419 58.100 -0.279 0.000 1.547 145 Y CB 0.817 38.949 38.460 -0.546 0.000 1.272 145 Y HN 0.148 nan 8.280 nan 0.000 0.596 146 S N 3.291 118.352 115.700 -1.065 0.000 2.691 146 S HA 0.254 4.724 4.470 -0.001 0.000 0.258 146 S C -0.395 173.627 174.600 -0.963 0.000 1.078 146 S CA 0.121 57.813 58.200 -0.846 0.000 1.000 146 S CB 0.209 63.169 63.200 -0.399 0.000 0.942 146 S HN 0.775 nan 8.310 nan 0.000 0.521 147 K N -0.431 119.300 120.400 -1.114 0.000 2.672 147 K HA 0.577 4.897 4.320 -0.001 0.000 0.295 147 K C 0.189 176.652 176.600 -0.227 0.000 1.042 147 K CA -0.504 55.434 56.287 -0.582 0.000 0.869 147 K CB 0.562 32.901 32.500 -0.269 0.000 1.541 147 K HN 0.931 nan 8.250 nan 0.000 0.396 148 G N -0.206 108.604 108.800 0.017 0.000 2.693 148 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.226 148 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.226 148 G C -1.086 173.976 174.900 0.271 0.000 1.354 148 G CA -0.396 44.779 45.100 0.126 0.000 0.873 148 G HN 0.693 nan 8.290 nan 0.000 0.562 149 V N 1.145 121.198 119.914 0.231 0.000 2.385 149 V HA 0.425 4.544 4.120 -0.001 0.000 0.269 149 V C 0.294 176.586 176.094 0.329 0.000 1.043 149 V CA -0.237 62.217 62.300 0.256 0.000 0.906 149 V CB 0.897 32.850 31.823 0.217 0.000 0.995 149 V HN 0.799 nan 8.190 nan 0.000 0.467 150 Y N 6.627 127.064 120.300 0.229 0.000 2.377 150 Y HA 0.454 5.003 4.550 -0.001 0.000 0.330 150 Y C -0.740 175.347 175.900 0.311 0.000 1.108 150 Y CA -0.330 57.916 58.100 0.243 0.000 1.308 150 Y CB 0.467 38.971 38.460 0.073 0.000 1.216 150 Y HN 0.633 nan 8.280 nan 0.000 0.518 151 Y N 5.989 125.987 120.300 -0.503 0.000 2.390 151 Y HA 0.348 4.898 4.550 -0.001 0.000 0.324 151 Y C -2.112 173.499 175.900 -0.481 0.000 1.151 151 Y CA -1.105 56.744 58.100 -0.419 0.000 1.053 151 Y CB 1.222 39.618 38.460 -0.107 0.000 1.277 151 Y HN 0.691 nan 8.280 nan 0.000 0.432 152 D N 4.633 124.366 120.400 -1.112 0.000 2.736 152 D HA 0.166 4.805 4.640 -0.001 0.000 0.243 152 D C 0.253 176.130 176.300 -0.704 0.000 1.304 152 D CA -0.409 53.179 54.000 -0.687 0.000 0.934 152 D CB 1.629 42.226 40.800 -0.339 0.000 1.382 152 D HN 0.765 nan 8.370 nan 0.000 0.571 153 E N 0.955 120.841 120.200 -0.523 0.000 2.333 153 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 153 E C 1.148 177.666 176.600 -0.136 0.000 1.007 153 E CA 0.908 57.139 56.400 -0.283 0.000 0.845 153 E CB -0.207 29.474 29.700 -0.032 0.000 0.766 153 E HN 0.169 nan 8.360 nan 0.000 0.507 154 S N -0.403 115.233 115.700 -0.106 0.000 2.522 154 S HA -0.000 4.469 4.470 -0.001 0.000 0.227 154 S C 0.711 175.299 174.600 -0.020 0.000 0.986 154 S CA 0.058 58.239 58.200 -0.033 0.000 0.929 154 S CB -0.388 62.813 63.200 0.002 0.000 0.769 154 S HN 0.422 nan 8.310 nan 0.000 0.529 155 c N 3.706 122.276 118.600 -0.050 0.000 2.634 155 c HA 0.204 4.773 4.570 -0.001 0.000 0.418 155 c C 0.680 174.769 174.090 -0.001 0.000 1.373 155 c CA -0.456 55.869 56.329 -0.008 0.000 1.756 155 c CB -0.841 41.667 42.510 -0.004 0.000 2.589 155 c HN 0.398 nan 8.230 nan 0.000 0.602 156 N N 2.406 121.112 118.700 0.010 0.000 2.621 156 N HA 0.182 4.921 4.740 -0.001 0.000 0.237 156 N C 0.803 176.322 175.510 0.016 0.000 0.997 156 N CA -0.026 53.032 53.050 0.013 0.000 0.918 156 N CB 1.080 39.574 38.487 0.012 0.000 1.122 156 N HN 0.668 nan 8.380 nan 0.000 0.510 157 S N 1.591 117.306 115.700 0.026 0.000 2.441 157 S HA -0.137 4.332 4.470 -0.001 0.000 0.242 157 S C 0.493 175.105 174.600 0.020 0.000 1.018 157 S CA 1.128 59.345 58.200 0.029 0.000 0.988 157 S CB 0.045 63.270 63.200 0.042 0.000 0.778 157 S HN 0.612 nan 8.310 nan 0.000 0.498 158 D N 0.713 121.123 120.400 0.018 0.000 2.368 158 D HA 0.098 4.737 4.640 -0.001 0.000 0.218 158 D C 0.278 176.586 176.300 0.012 0.000 1.112 158 D CA 0.089 54.098 54.000 0.015 0.000 0.834 158 D CB -0.209 40.600 40.800 0.016 0.000 0.953 158 D HN 0.418 nan 8.370 nan 0.000 0.505 159 N N 1.267 119.972 118.700 0.008 0.000 2.757 159 N HA 0.119 4.859 4.740 -0.001 0.000 0.296 159 N C -0.585 174.923 175.510 -0.003 0.000 1.874 159 N CA -0.215 52.838 53.050 0.005 0.000 0.885 159 N CB 0.499 38.988 38.487 0.004 0.000 1.242 159 N HN -0.055 nan 8.380 nan 0.000 0.488 160 L N 2.020 123.244 121.223 0.002 0.000 2.426 160 L HA 0.202 4.541 4.340 -0.001 0.000 0.271 160 L C 0.629 177.495 176.870 -0.005 0.000 1.169 160 L CA -0.164 54.672 54.840 -0.006 0.000 0.836 160 L CB 0.533 42.596 42.059 0.007 0.000 1.112 160 L HN 0.564 nan 8.230 nan 0.000 0.465 161 N N -0.552 118.143 118.700 -0.009 0.000 1.938 161 N HA 0.065 4.804 4.740 -0.001 0.000 0.225 161 N C -0.426 175.125 175.510 0.069 0.000 1.400 161 N CA -0.503 52.552 53.050 0.010 0.000 0.772 161 N CB 0.237 38.726 38.487 0.004 0.000 1.124 161 N HN 0.619 nan 8.380 nan 0.000 0.513 162 H N 0.578 119.587 119.070 -0.101 0.000 3.149 162 H HA 0.732 5.287 4.556 -0.001 0.000 0.334 162 H C -1.464 173.785 175.328 -0.132 0.000 1.000 162 H CA -0.701 55.273 56.048 -0.124 0.000 1.415 162 H CB 1.205 30.845 29.762 -0.202 0.000 1.819 162 H HN 0.322 nan 8.280 nan 0.000 0.486 163 A N 4.287 126.838 122.820 -0.449 0.000 2.331 163 A HA 0.654 4.973 4.320 -0.001 0.000 0.283 163 A C -0.176 177.099 177.584 -0.515 0.000 1.142 163 A CA 0.250 52.083 52.037 -0.341 0.000 0.812 163 A CB 0.048 18.956 19.000 -0.153 0.000 1.074 163 A HN 0.692 nan 8.150 nan 0.000 0.497 164 V N 0.205 119.933 119.914 -0.309 0.000 3.119 164 V HA 0.868 4.987 4.120 -0.001 0.000 0.309 164 V C -0.856 175.172 176.094 -0.110 0.000 1.304 164 V CA -0.966 61.181 62.300 -0.254 0.000 1.057 164 V CB 1.387 33.084 31.823 -0.210 0.000 1.150 164 V HN 0.975 nan 8.190 nan 0.000 0.474 165 L N 1.217 122.406 121.223 -0.057 0.000 2.381 165 L HA 0.913 5.253 4.340 -0.001 0.000 0.274 165 L C 0.005 176.921 176.870 0.076 0.000 0.988 165 L CA -0.442 54.410 54.840 0.020 0.000 0.824 165 L CB 1.229 43.311 42.059 0.039 0.000 1.263 165 L HN 1.143 nan 8.230 nan 0.000 0.410 166 A N 4.430 127.301 122.820 0.084 0.000 2.279 166 A HA 0.527 4.847 4.320 -0.001 0.000 0.306 166 A C 0.561 178.274 177.584 0.215 0.000 1.300 166 A CA 0.081 52.210 52.037 0.153 0.000 0.925 166 A CB 0.326 19.366 19.000 0.065 0.000 1.152 166 A HN 1.270 nan 8.150 nan 0.000 0.544 167 V N 0.742 120.826 119.914 0.283 0.000 3.319 167 V HA 0.671 4.790 4.120 -0.001 0.000 0.317 167 V C 0.545 176.865 176.094 0.377 0.000 1.411 167 V CA 0.592 63.076 62.300 0.307 0.000 1.112 167 V CB -0.777 31.226 31.823 0.301 0.000 1.031 167 V HN 1.612 nan 8.190 nan 0.000 0.448 168 G N 0.009 109.038 108.800 0.381 0.000 2.333 168 G HA2 0.507 4.467 3.960 -0.001 0.000 0.288 168 G HA3 0.507 4.467 3.960 -0.001 0.000 0.288 168 G C -1.462 173.693 174.900 0.425 0.000 1.286 168 G CA 0.005 45.260 45.100 0.259 0.000 0.865 168 G HN 1.407 nan 8.290 nan 0.000 0.506 169 Y N -2.643 117.762 120.300 0.175 0.000 2.687 169 Y HA 0.772 5.321 4.550 -0.001 0.000 0.338 169 Y C 0.187 176.017 175.900 -0.118 0.000 1.189 169 Y CA -0.220 57.914 58.100 0.056 0.000 1.097 169 Y CB 0.778 39.162 38.460 -0.127 0.000 1.342 169 Y HN 1.988 nan 8.280 nan 0.000 0.461 170 G N 0.447 109.101 108.800 -0.244 0.000 2.619 170 G HA2 0.488 4.447 3.960 -0.001 0.000 0.146 170 G HA3 0.488 4.447 3.960 -0.001 0.000 0.146 170 G C -1.919 172.618 174.900 -0.606 0.000 1.192 170 G CA -0.387 44.510 45.100 -0.337 0.000 1.063 170 G HN 0.919 nan 8.290 nan 0.000 0.538 171 E N -0.475 119.465 120.200 -0.433 0.000 2.304 171 E HA 0.593 4.942 4.350 -0.001 0.000 0.277 171 E C -1.755 174.822 176.600 -0.038 0.000 0.898 171 E CA -0.502 55.733 56.400 -0.274 0.000 0.764 171 E CB 2.017 31.628 29.700 -0.149 0.000 1.216 171 E HN 0.312 nan 8.360 nan 0.000 0.419 172 S N 3.059 118.817 115.700 0.098 0.000 2.659 172 S HA 0.270 4.739 4.470 -0.001 0.000 0.312 172 S C -0.995 173.652 174.600 0.078 0.000 1.114 172 S CA -0.659 57.624 58.200 0.139 0.000 1.063 172 S CB 0.856 64.194 63.200 0.229 0.000 0.996 172 S HN 0.598 nan 8.310 nan 0.000 0.478 173 K N 2.271 122.696 120.400 0.042 0.000 3.148 173 K HA -0.244 4.075 4.320 -0.001 0.000 0.267 173 K C 0.972 177.579 176.600 0.012 0.000 0.996 173 K CA 0.581 56.882 56.287 0.024 0.000 0.737 173 K CB -1.945 30.574 32.500 0.031 0.000 1.308 173 K HN 1.196 nan 8.250 nan 0.000 0.470 174 G N -0.574 108.224 108.800 -0.003 0.000 2.284 174 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.261 174 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.261 174 G C -0.119 174.765 174.900 -0.027 0.000 0.997 174 G CA 0.397 45.486 45.100 -0.019 0.000 0.621 174 G HN 0.444 nan 8.290 nan 0.000 0.534 175 N N 1.587 120.285 118.700 -0.004 0.000 2.408 175 N HA 0.377 5.117 4.740 -0.001 0.000 0.257 175 N C 0.175 175.671 175.510 -0.024 0.000 1.064 175 N CA 0.179 53.228 53.050 -0.001 0.000 0.952 175 N CB 1.086 39.602 38.487 0.049 0.000 1.093 175 N HN 0.464 nan 8.380 nan 0.000 0.490 176 K N 1.704 122.049 120.400 -0.091 0.000 2.270 176 K HA 0.154 4.473 4.320 -0.001 0.000 0.276 176 K C -0.057 176.452 176.600 -0.151 0.000 1.023 176 K CA -0.193 55.973 56.287 -0.203 0.000 0.955 176 K CB 0.412 32.777 32.500 -0.226 0.000 0.975 176 K HN 0.722 nan 8.250 nan 0.000 0.471 177 H N -1.337 117.640 119.070 -0.155 0.000 2.966 177 H HA 0.448 5.004 4.556 -0.001 0.000 0.330 177 H C -1.765 173.440 175.328 -0.205 0.000 1.292 177 H CA -1.210 54.770 56.048 -0.112 0.000 1.127 177 H CB 0.310 30.104 29.762 0.053 0.000 1.863 177 H HN 0.494 nan 8.280 nan 0.000 0.543 178 W N 0.745 122.307 121.300 0.438 0.000 2.520 178 W HA 0.576 5.236 4.660 -0.001 0.000 0.323 178 W C -0.470 176.252 176.519 0.338 0.000 1.062 178 W CA -0.883 56.686 57.345 0.373 0.000 1.215 178 W CB 1.394 31.000 29.460 0.244 0.000 1.340 178 W HN 0.385 nan 8.180 nan 0.000 0.516 179 I N 5.618 126.523 120.570 0.558 0.000 2.322 179 I HA 0.154 4.323 4.170 -0.001 0.000 0.292 179 I C -0.216 176.116 176.117 0.358 0.000 1.060 179 I CA -0.292 61.209 61.300 0.335 0.000 1.309 179 I CB -0.019 38.121 38.000 0.234 0.000 1.415 179 I HN 0.128 nan 8.210 nan 0.000 0.492 180 I N 6.851 127.615 120.570 0.323 0.000 2.406 180 I HA 0.300 4.470 4.170 -0.001 0.000 0.290 180 I C 0.065 176.335 176.117 0.256 0.000 0.999 180 I CA -0.715 60.741 61.300 0.261 0.000 1.124 180 I CB 1.702 39.816 38.000 0.190 0.000 1.289 180 I HN 0.561 nan 8.210 nan 0.000 0.441 181 K N 5.139 125.625 120.400 0.144 0.000 2.227 181 K HA 0.266 4.585 4.320 -0.001 0.000 0.280 181 K C -0.370 176.100 176.600 -0.217 0.000 1.041 181 K CA -0.368 55.819 56.287 -0.166 0.000 0.905 181 K CB 1.013 33.439 32.500 -0.123 0.000 1.068 181 K HN 0.515 nan 8.250 nan 0.000 0.470 182 N N 0.566 119.076 118.700 -0.318 0.000 2.518 182 N HA 0.219 4.958 4.740 -0.001 0.000 0.284 182 N C -0.650 174.603 175.510 -0.427 0.000 1.230 182 N CA -0.536 52.252 53.050 -0.437 0.000 0.941 182 N CB 1.562 39.629 38.487 -0.700 0.000 1.219 182 N HN 0.518 nan 8.380 nan 0.000 0.560 183 S N -0.453 114.934 115.700 -0.522 0.000 2.661 183 S HA 0.269 4.739 4.470 -0.001 0.000 0.245 183 S C -0.464 173.994 174.600 -0.237 0.000 1.117 183 S CA -0.638 57.288 58.200 -0.457 0.000 1.091 183 S CB -0.464 62.348 63.200 -0.647 0.000 0.887 183 S HN 0.518 nan 8.310 nan 0.000 0.491 184 W N 2.458 123.536 121.300 -0.369 0.000 2.937 184 W HA 0.617 5.277 4.660 -0.001 0.000 0.435 184 W C 1.098 177.518 176.519 -0.165 0.000 0.912 184 W CA -0.625 56.518 57.345 -0.336 0.000 2.209 184 W CB -0.527 28.592 29.460 -0.569 0.000 1.144 184 W HN 0.685 nan 8.180 nan 0.000 0.762 185 G N 1.455 110.282 108.800 0.044 0.000 2.814 185 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.677 185 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.677 185 G C 0.723 175.689 174.900 0.111 0.000 1.429 185 G CA -0.079 45.054 45.100 0.055 0.000 0.868 185 G HN 0.350 nan 8.290 nan 0.000 0.553 186 E N -0.388 119.867 120.200 0.091 0.000 2.442 186 E HA 0.033 4.382 4.350 -0.001 0.000 0.195 186 E C 1.662 178.334 176.600 0.120 0.000 1.030 186 E CA 0.708 57.171 56.400 0.105 0.000 0.869 186 E CB 0.142 29.893 29.700 0.084 0.000 0.857 186 E HN 0.589 nan 8.360 nan 0.000 0.505 187 N N 0.358 119.131 118.700 0.121 0.000 2.409 187 N HA -0.049 4.690 4.740 -0.001 0.000 0.179 187 N C -0.044 175.545 175.510 0.131 0.000 1.032 187 N CA -0.026 53.084 53.050 0.100 0.000 0.898 187 N CB 0.054 38.585 38.487 0.073 0.000 0.971 187 N HN 0.167 nan 8.380 nan 0.000 0.441 188 W N 2.516 123.833 121.300 0.027 0.000 2.210 188 W HA 0.253 4.912 4.660 -0.001 0.000 0.330 188 W C 1.149 177.701 176.519 0.054 0.000 1.334 188 W CA 1.116 58.487 57.345 0.044 0.000 1.227 188 W CB 0.063 29.595 29.460 0.120 0.000 1.178 188 W HN 0.266 nan 8.180 nan 0.000 0.560 189 G N 4.947 113.224 108.800 -0.872 0.000 2.574 189 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.282 189 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.282 189 G C -0.120 174.618 174.900 -0.271 0.000 1.257 189 G CA 0.329 44.969 45.100 -0.767 0.000 0.956 189 G HN 0.676 nan 8.290 nan 0.000 0.560 190 M N 2.268 121.829 119.600 -0.065 0.000 2.974 190 M HA 0.403 4.883 4.480 -0.001 0.000 0.301 190 M C 1.382 177.775 176.300 0.154 0.000 1.409 190 M CA 1.064 56.379 55.300 0.026 0.000 1.515 190 M CB -0.096 32.546 32.600 0.070 0.000 1.163 190 M HN 2.085 nan 8.290 nan 0.000 0.520 191 G N 1.248 110.122 108.800 0.124 0.000 2.249 191 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.273 191 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.273 191 G C 0.742 175.801 174.900 0.264 0.000 1.036 191 G CA 0.442 45.660 45.100 0.197 0.000 0.824 191 G HN 1.134 nan 8.290 nan 0.000 0.504 192 G N -2.795 106.138 108.800 0.222 0.000 2.175 192 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 192 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 192 G C 0.254 175.196 174.900 0.071 0.000 0.982 192 G CA 0.775 45.983 45.100 0.178 0.000 0.641 192 G HN 1.314 nan 8.290 nan 0.000 0.527 193 Y N -0.480 119.950 120.300 0.215 0.000 2.528 193 Y HA 0.790 5.340 4.550 -0.001 0.000 0.335 193 Y C 0.454 176.436 175.900 0.137 0.000 1.093 193 Y CA -0.955 57.251 58.100 0.178 0.000 1.134 193 Y CB 1.783 40.306 38.460 0.105 0.000 1.253 193 Y HN 0.245 nan 8.280 nan 0.000 0.478 194 I N 1.902 122.600 120.570 0.214 0.000 2.569 194 I HA 0.395 4.565 4.170 -0.001 0.000 0.290 194 I C -1.507 174.574 176.117 -0.060 0.000 1.088 194 I CA -0.904 60.291 61.300 -0.175 0.000 1.047 194 I CB 1.373 39.064 38.000 -0.515 0.000 1.237 194 I HN 0.573 nan 8.210 nan 0.000 0.421 195 K N 8.560 128.904 120.400 -0.092 0.000 2.285 195 K HA 0.491 4.810 4.320 -0.001 0.000 0.286 195 K C -0.903 175.749 176.600 0.086 0.000 1.072 195 K CA -0.192 56.055 56.287 -0.065 0.000 0.913 195 K CB 1.121 33.450 32.500 -0.286 0.000 1.067 195 K HN 0.556 nan 8.250 nan 0.000 0.479 196 M N 1.918 121.677 119.600 0.265 0.000 2.508 196 M HA 0.345 4.824 4.480 -0.001 0.000 0.327 196 M C -0.030 176.534 176.300 0.440 0.000 1.160 196 M CA -1.016 54.523 55.300 0.398 0.000 0.980 196 M CB 1.947 34.812 32.600 0.443 0.000 1.693 196 M HN 0.622 nan 8.290 nan 0.000 0.452 197 A N 2.725 125.788 122.820 0.406 0.000 2.580 197 A HA 0.098 4.417 4.320 -0.001 0.000 0.244 197 A C 0.008 177.760 177.584 0.281 0.000 1.045 197 A CA 0.514 52.731 52.037 0.301 0.000 0.761 197 A CB -0.108 19.086 19.000 0.323 0.000 0.962 197 A HN 0.890 nan 8.150 nan 0.000 0.512 198 R N 2.391 122.910 120.500 0.033 0.000 2.532 198 R HA 0.376 4.715 4.340 -0.001 0.000 0.295 198 R C 0.086 176.337 176.300 -0.082 0.000 0.968 198 R CA -0.224 55.762 56.100 -0.191 0.000 0.916 198 R CB 0.302 30.103 30.300 -0.832 0.000 1.124 198 R HN 0.959 nan 8.270 nan 0.000 0.463 199 N N 2.349 121.062 118.700 0.020 0.000 2.758 199 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 199 N C -1.142 174.379 175.510 0.018 0.000 1.076 199 N CA 0.650 53.709 53.050 0.014 0.000 0.696 199 N CB -0.306 38.141 38.487 -0.066 0.000 0.979 199 N HN 0.553 nan 8.380 nan 0.000 0.550 200 K N 0.727 121.172 120.400 0.075 0.000 3.163 200 K HA 0.166 4.486 4.320 -0.001 0.000 0.186 200 K C -0.321 176.353 176.600 0.125 0.000 1.111 200 K CA -0.396 55.919 56.287 0.047 0.000 0.918 200 K CB 0.095 32.577 32.500 -0.030 0.000 1.059 200 K HN 0.294 nan 8.250 nan 0.000 0.558 201 N N 1.934 120.696 118.700 0.104 0.000 2.727 201 N HA -0.229 4.511 4.740 -0.001 0.000 0.251 201 N C -0.729 174.863 175.510 0.137 0.000 1.040 201 N CA 0.402 53.517 53.050 0.108 0.000 0.712 201 N CB -0.991 37.553 38.487 0.096 0.000 0.912 201 N HN 0.507 nan 8.380 nan 0.000 0.545 202 N N -1.706 117.091 118.700 0.161 0.000 2.738 202 N HA -0.223 4.517 4.740 -0.001 0.000 0.249 202 N C -0.181 175.429 175.510 0.168 0.000 1.047 202 N CA 0.967 54.112 53.050 0.159 0.000 0.707 202 N CB -1.074 37.477 38.487 0.106 0.000 0.937 202 N HN 0.716 nan 8.380 nan 0.000 0.545 203 A N 0.278 123.239 122.820 0.234 0.000 2.561 203 A HA 0.332 4.652 4.320 -0.001 0.000 0.251 203 A C 1.758 179.454 177.584 0.188 0.000 1.062 203 A CA 0.751 52.937 52.037 0.248 0.000 0.761 203 A CB -0.381 18.855 19.000 0.393 0.000 0.986 203 A HN 1.286 nan 8.150 nan 0.000 0.510 204 c N 0.713 119.385 118.600 0.119 0.000 4.593 204 c HA -0.151 4.418 4.570 -0.001 0.000 0.263 204 c C 1.706 175.822 174.090 0.043 0.000 1.378 204 c CA 0.699 57.076 56.329 0.081 0.000 1.666 204 c CB -1.987 40.598 42.510 0.125 0.000 1.603 204 c HN 2.892 nan 8.230 nan 0.000 0.704 205 G N -0.493 108.338 108.800 0.052 0.000 2.160 205 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.244 205 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.244 205 G C 0.417 175.315 174.900 -0.002 0.000 1.022 205 G CA 0.493 45.609 45.100 0.026 0.000 0.741 205 G HN 1.010 nan 8.290 nan 0.000 0.508 206 I N 0.151 120.718 120.570 -0.004 0.000 2.454 206 I HA 0.158 4.328 4.170 -0.001 0.000 0.254 206 I C 2.429 178.447 176.117 -0.166 0.000 1.156 206 I CA 2.485 63.723 61.300 -0.103 0.000 1.433 206 I CB 0.094 38.001 38.000 -0.155 0.000 1.082 206 I HN 0.490 nan 8.210 nan 0.000 0.432 207 A N -0.629 122.137 122.820 -0.090 0.000 2.423 207 A HA 0.175 4.494 4.320 -0.001 0.000 0.246 207 A C 1.551 179.121 177.584 -0.024 0.000 1.278 207 A CA -0.079 51.913 52.037 -0.075 0.000 0.903 207 A CB -0.502 18.487 19.000 -0.018 0.000 0.997 207 A HN 0.355 nan 8.150 nan 0.000 0.510 208 N N -0.461 118.229 118.700 -0.018 0.000 2.333 208 N HA 0.035 4.774 4.740 -0.001 0.000 0.178 208 N C 0.182 175.691 175.510 -0.001 0.000 1.018 208 N CA 0.885 53.935 53.050 -0.001 0.000 0.882 208 N CB 0.212 38.702 38.487 0.005 0.000 0.984 208 N HN 0.400 nan 8.380 nan 0.000 0.434 209 L N 0.038 121.258 121.223 -0.006 0.000 2.804 209 L HA 0.505 4.844 4.340 -0.001 0.000 0.294 209 L C -0.882 175.996 176.870 0.014 0.000 1.355 209 L CA -0.333 54.511 54.840 0.007 0.000 0.749 209 L CB 0.308 42.380 42.059 0.021 0.000 1.103 209 L HN -0.134 nan 8.230 nan 0.000 0.542 210 A N 0.572 123.402 122.820 0.017 0.000 2.304 210 A HA 0.932 5.251 4.320 -0.001 0.000 0.301 210 A C -0.008 177.635 177.584 0.098 0.000 1.132 210 A CA 0.396 52.458 52.037 0.041 0.000 0.819 210 A CB 0.876 19.879 19.000 0.006 0.000 1.094 210 A HN 0.692 nan 8.150 nan 0.000 0.492 211 S N -0.269 115.530 115.700 0.166 0.000 2.615 211 S HA 0.800 5.270 4.470 -0.001 0.000 0.268 211 S C -0.934 173.842 174.600 0.293 0.000 1.146 211 S CA -0.556 57.756 58.200 0.188 0.000 0.818 211 S CB 0.803 64.126 63.200 0.204 0.000 1.111 211 S HN 1.892 nan 8.310 nan 0.000 0.465 212 F N -1.473 118.532 119.950 0.093 0.000 2.619 212 F HA 0.903 5.429 4.527 -0.001 0.000 0.308 212 F C -3.280 172.280 175.800 -0.401 0.000 1.097 212 F CA -2.184 55.735 58.000 -0.136 0.000 0.953 212 F CB 1.379 40.337 39.000 -0.071 0.000 1.287 212 F HN 0.504 nan 8.300 nan 0.000 0.446 213 P HA 0.257 nan 4.420 nan 0.000 0.282 213 P C -1.492 175.740 177.300 -0.113 0.000 1.249 213 P CA -0.431 62.283 63.100 -0.643 0.000 0.806 213 P CB 1.828 33.038 31.700 -0.817 0.000 0.984 214 K N 2.389 122.740 120.400 -0.083 0.000 2.227 214 K HA 0.502 4.822 4.320 -0.001 0.000 0.280 214 K C 0.209 176.807 176.600 -0.003 0.000 1.041 214 K CA -0.397 55.898 56.287 0.013 0.000 0.905 214 K CB 1.153 33.645 32.500 -0.013 0.000 1.068 214 K HN 0.514 nan 8.250 nan 0.000 0.470 215 M N 0.000 119.609 119.600 0.015 0.000 2.572 215 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 215 M CA 0.000 55.303 55.300 0.004 0.000 0.988 215 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411