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 3cme_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.656 176.600 0.093 0.000 0.988 4 K CA 0.000 56.341 56.287 0.089 0.000 0.838 4 K CB 0.000 32.607 32.500 0.178 0.000 1.064 5 P HA 0.205 nan 4.420 nan 0.000 0.271 5 P C 0.357 177.719 177.300 0.105 0.000 1.216 5 P CA -0.231 62.904 63.100 0.058 0.000 0.776 5 P CB 0.716 32.428 31.700 0.020 0.000 0.881 6 A N 1.964 124.836 122.820 0.087 0.000 2.066 6 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 6 A C 2.049 179.688 177.584 0.091 0.000 1.157 6 A CA 1.479 53.586 52.037 0.117 0.000 0.670 6 A CB -1.280 17.761 19.000 0.068 0.000 0.804 6 A HN 0.615 nan 8.150 nan 0.000 0.453 7 S N -0.442 115.280 115.700 0.036 0.000 2.440 7 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 7 S C 1.829 176.401 174.600 -0.048 0.000 1.010 7 S CA 1.602 59.800 58.200 -0.002 0.000 0.972 7 S CB -0.606 62.584 63.200 -0.015 0.000 0.774 7 S HN 0.539 nan 8.310 nan 0.000 0.501 8 M N -0.376 119.177 119.600 -0.080 0.000 2.319 8 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 8 M C 0.536 176.520 176.300 -0.527 0.000 1.068 8 M CA 1.309 56.398 55.300 -0.350 0.000 1.118 8 M CB -0.014 32.292 32.600 -0.490 0.000 1.395 8 M HN 0.496 nan 8.290 nan 0.000 0.435 9 Y N -2.162 118.134 120.300 -0.006 0.000 2.729 9 Y HA 0.191 4.741 4.550 -0.000 0.000 0.266 9 Y C 1.763 177.666 175.900 0.005 0.000 1.064 9 Y CA -0.651 57.449 58.100 -0.001 0.000 1.251 9 Y CB -0.347 38.117 38.460 0.006 0.000 1.379 9 Y HN 0.079 nan 8.280 nan 0.000 0.569 10 R N 0.463 121.045 120.500 0.136 0.000 2.070 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.233 10 R C -0.372 175.965 176.300 0.061 0.000 1.137 10 R CA 1.405 57.557 56.100 0.086 0.000 0.945 10 R CB -0.815 29.518 30.300 0.055 0.000 0.845 10 R HN 0.073 nan 8.270 nan 0.000 0.430 11 D N 1.530 121.954 120.400 0.041 0.000 2.423 11 D HA 0.064 4.704 4.640 -0.000 0.000 0.238 11 D C 0.113 176.436 176.300 0.038 0.000 1.142 11 D CA 0.240 54.257 54.000 0.028 0.000 0.884 11 D CB 1.053 41.859 40.800 0.010 0.000 1.199 11 D HN 0.211 nan 8.370 nan 0.000 0.438 12 I N 2.135 122.725 120.570 0.034 0.000 2.243 12 I HA -0.011 4.159 4.170 -0.000 0.000 0.297 12 I C 0.215 176.350 176.117 0.029 0.000 1.161 12 I CA -0.020 61.303 61.300 0.039 0.000 1.298 12 I CB -0.158 37.865 38.000 0.038 0.000 1.475 12 I HN 0.270 nan 8.210 nan 0.000 0.561 13 D N 3.839 124.255 120.400 0.026 0.000 2.720 13 D HA 0.266 4.906 4.640 -0.000 0.000 0.285 13 D C -0.206 176.101 176.300 0.011 0.000 1.359 13 D CA -0.457 53.551 54.000 0.013 0.000 0.818 13 D CB 0.478 41.278 40.800 -0.000 0.000 1.108 13 D HN 0.179 nan 8.370 nan 0.000 0.474 14 K N 0.035 120.449 120.400 0.024 0.000 2.556 14 K HA 0.469 4.789 4.320 -0.000 0.000 0.274 14 K C -2.779 173.846 176.600 0.042 0.000 0.966 14 K CA -1.815 54.484 56.287 0.020 0.000 0.865 14 K CB 1.699 34.202 32.500 0.005 0.000 1.444 14 K HN -0.135 nan 8.250 nan 0.000 0.433 15 P HA 0.002 nan 4.420 nan 0.000 0.271 15 P C -1.202 176.167 177.300 0.116 0.000 1.238 15 P CA -0.271 62.873 63.100 0.074 0.000 0.794 15 P CB 0.360 32.108 31.700 0.080 0.000 0.959 16 A N 1.366 124.261 122.820 0.125 0.000 2.396 16 A HA 0.181 4.501 4.320 -0.000 0.000 0.279 16 A C -0.971 176.753 177.584 0.234 0.000 1.165 16 A CA 0.108 52.234 52.037 0.149 0.000 0.824 16 A CB -0.879 18.182 19.000 0.101 0.000 1.100 16 A HN 0.501 nan 8.150 nan 0.000 0.516 17 Y N 3.599 123.946 120.300 0.079 0.000 2.919 17 Y HA 0.373 4.923 4.550 -0.000 0.000 0.341 17 Y C 1.206 177.162 175.900 0.093 0.000 1.045 17 Y CA -0.103 58.054 58.100 0.095 0.000 1.218 17 Y CB 0.924 39.445 38.460 0.102 0.000 1.137 17 Y HN 0.715 nan 8.280 nan 0.000 0.577 18 T N -0.936 113.618 114.554 -0.001 0.000 3.087 18 T HA 0.260 4.610 4.350 -0.000 0.000 0.283 18 T C 0.380 175.037 174.700 -0.072 0.000 0.956 18 T CA -0.374 61.706 62.100 -0.032 0.000 0.894 18 T CB 0.056 68.933 68.868 0.015 0.000 1.160 18 T HN 0.179 nan 8.240 nan 0.000 0.532 19 R N 2.827 123.288 120.500 -0.066 0.000 2.878 19 R HA 0.316 4.656 4.340 -0.000 0.000 0.239 19 R C 1.177 177.428 176.300 -0.080 0.000 1.515 19 R CA -0.321 55.777 56.100 -0.003 0.000 1.210 19 R CB -0.309 30.127 30.300 0.226 0.000 1.209 19 R HN 0.388 nan 8.270 nan 0.000 0.610 20 R N 1.535 121.966 120.500 -0.115 0.000 2.226 20 R HA -0.179 4.161 4.340 -0.000 0.000 0.246 20 R C 1.259 177.453 176.300 -0.176 0.000 1.161 20 R CA 1.296 57.321 56.100 -0.125 0.000 0.997 20 R CB 0.171 30.414 30.300 -0.095 0.000 0.870 20 R HN 0.589 nan 8.270 nan 0.000 0.465 21 E N -0.411 119.604 120.200 -0.307 0.000 2.478 21 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 21 E C 0.562 176.780 176.600 -0.636 0.000 1.046 21 E CA 1.044 57.136 56.400 -0.515 0.000 0.870 21 E CB -0.081 29.184 29.700 -0.725 0.000 0.818 21 E HN 0.541 nan 8.360 nan 0.000 0.527 22 Y N 0.131 120.397 120.300 -0.056 0.000 2.499 22 Y HA 0.401 4.951 4.550 -0.000 0.000 0.253 22 Y C 0.849 176.727 175.900 -0.036 0.000 1.105 22 Y CA -0.522 57.556 58.100 -0.037 0.000 1.240 22 Y CB 1.006 39.449 38.460 -0.028 0.000 1.289 22 Y HN -0.144 nan 8.280 nan 0.000 0.534 23 I N 1.471 122.050 120.570 0.015 0.000 2.406 23 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 23 I C -0.383 175.729 176.117 -0.008 0.000 0.999 23 I CA -0.659 60.631 61.300 -0.017 0.000 1.124 23 I CB 1.954 39.818 38.000 -0.227 0.000 1.289 23 I HN -0.021 nan 8.210 nan 0.000 0.441 24 T N 0.753 115.330 114.554 0.038 0.000 2.909 24 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 24 T C 0.287 175.011 174.700 0.040 0.000 1.073 24 T CA -0.114 62.000 62.100 0.023 0.000 0.999 24 T CB 1.957 70.837 68.868 0.019 0.000 1.098 24 T HN 1.074 nan 8.240 nan 0.000 0.477 25 G N 1.811 110.625 108.800 0.024 0.000 2.138 25 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.193 25 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.193 25 G C 0.018 174.931 174.900 0.023 0.000 0.998 25 G CA -0.348 44.769 45.100 0.028 0.000 0.668 25 G HN 1.022 nan 8.290 nan 0.000 0.516 26 I N 2.253 122.828 120.570 0.009 0.000 2.578 26 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 26 I C -1.009 175.096 176.117 -0.020 0.000 1.126 26 I CA -1.349 59.948 61.300 -0.006 0.000 1.380 26 I CB 0.321 38.308 38.000 -0.021 0.000 1.408 26 I HN -0.025 nan 8.210 nan 0.000 0.532 27 P HA 0.065 nan 4.420 nan 0.000 0.270 27 P C 0.226 177.480 177.300 -0.077 0.000 1.227 27 P CA -0.284 62.800 63.100 -0.026 0.000 0.788 27 P CB 0.451 32.154 31.700 0.004 0.000 0.926 28 G N 0.024 108.795 108.800 -0.049 0.000 2.476 28 G HA2 0.322 4.282 3.960 -0.000 0.000 0.269 28 G HA3 0.322 4.282 3.960 -0.000 0.000 0.269 28 G C -0.274 174.545 174.900 -0.136 0.000 1.195 28 G CA -0.283 44.778 45.100 -0.066 0.000 0.843 28 G HN 0.475 nan 8.290 nan 0.000 0.545 29 S N 0.110 115.721 115.700 -0.148 0.000 2.488 29 S HA 0.094 4.564 4.470 -0.000 0.000 0.278 29 S C 1.374 176.031 174.600 0.096 0.000 1.259 29 S CA -0.372 57.738 58.200 -0.149 0.000 1.061 29 S CB 0.397 63.552 63.200 -0.076 0.000 0.910 29 S HN 0.544 nan 8.310 nan 0.000 0.491 30 K N 3.946 124.576 120.400 0.383 0.000 2.555 30 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 30 K C 0.061 176.706 176.600 0.075 0.000 1.032 30 K CA 0.389 56.792 56.287 0.194 0.000 1.004 30 K CB -0.147 32.429 32.500 0.127 0.000 0.804 30 K HN 0.658 nan 8.250 nan 0.000 0.496 31 I N 1.353 121.953 120.570 0.050 0.000 2.505 31 I HA -0.051 4.119 4.170 -0.000 0.000 0.287 31 I C 1.406 177.503 176.117 -0.034 0.000 1.104 31 I CA -0.333 60.938 61.300 -0.048 0.000 1.387 31 I CB 1.235 39.136 38.000 -0.165 0.000 1.404 31 I HN 0.086 nan 8.210 nan 0.000 0.528 32 A N 6.164 128.964 122.820 -0.033 0.000 1.929 32 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 32 A C 0.752 178.339 177.584 0.005 0.000 1.176 32 A CA 1.182 53.217 52.037 -0.003 0.000 0.628 32 A CB 0.022 19.024 19.000 0.002 0.000 0.816 32 A HN 0.818 nan 8.150 nan 0.000 0.444 33 Q N -3.744 116.034 119.800 -0.037 0.000 2.472 33 Q HA 0.494 4.834 4.340 -0.000 0.000 0.281 33 Q C -0.694 175.247 176.000 -0.098 0.000 0.997 33 Q CA -0.532 55.276 55.803 0.009 0.000 0.828 33 Q CB 1.315 30.079 28.738 0.043 0.000 1.443 33 Q HN 0.424 nan 8.270 nan 0.000 0.390 34 H N -0.583 118.486 119.070 -0.002 0.000 2.545 34 H HA 0.210 4.766 4.556 -0.000 0.000 0.283 34 H C -0.439 174.940 175.328 0.084 0.000 0.997 34 H CA 0.355 56.392 56.048 -0.017 0.000 1.269 34 H CB 0.898 30.613 29.762 -0.078 0.000 1.451 34 H HN 0.074 nan 8.280 nan 0.000 0.508 35 K N 1.406 121.928 120.400 0.204 0.000 2.211 35 K HA 0.409 4.729 4.320 -0.000 0.000 0.275 35 K C -0.805 175.868 176.600 0.122 0.000 1.024 35 K CA 0.011 56.394 56.287 0.160 0.000 0.887 35 K CB 1.753 34.330 32.500 0.128 0.000 1.084 35 K HN 0.178 nan 8.250 nan 0.000 0.463 36 M N 0.729 120.409 119.600 0.134 0.000 2.457 36 M HA 0.487 4.967 4.480 -0.000 0.000 0.300 36 M C 0.373 176.708 176.300 0.059 0.000 1.141 36 M CA -0.292 55.083 55.300 0.125 0.000 0.901 36 M CB 2.516 35.230 32.600 0.190 0.000 1.687 36 M HN 0.858 nan 8.290 nan 0.000 0.449 37 G N 1.686 110.446 108.800 -0.066 0.000 2.466 37 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 37 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 37 G C -0.907 173.811 174.900 -0.302 0.000 1.237 37 G CA -0.902 43.911 45.100 -0.479 0.000 0.954 37 G HN 0.697 nan 8.290 nan 0.000 0.580 38 R N 1.397 121.687 120.500 -0.350 0.000 2.609 38 R HA 0.199 4.539 4.340 -0.000 0.000 0.271 38 R C 1.553 177.805 176.300 -0.080 0.000 1.403 38 R CA 0.527 56.539 56.100 -0.147 0.000 1.138 38 R CB 0.080 30.334 30.300 -0.077 0.000 1.142 38 R HN 0.654 nan 8.270 nan 0.000 0.559 39 K N 0.647 121.013 120.400 -0.057 0.000 2.487 39 K HA -0.073 4.247 4.320 -0.000 0.000 0.192 39 K C 0.916 177.506 176.600 -0.015 0.000 1.027 39 K CA 0.686 56.957 56.287 -0.027 0.000 1.054 39 K CB 0.369 32.867 32.500 -0.003 0.000 0.824 39 K HN 0.404 nan 8.250 nan 0.000 0.510 40 Q N 0.924 120.715 119.800 -0.014 0.000 2.408 40 Q HA 0.085 4.425 4.340 -0.000 0.000 0.205 40 Q C 0.053 176.051 176.000 -0.004 0.000 0.919 40 Q CA 0.219 56.017 55.803 -0.008 0.000 0.932 40 Q CB 0.454 29.186 28.738 -0.009 0.000 1.058 40 Q HN 0.216 nan 8.270 nan 0.000 0.517 41 K N 1.379 121.784 120.400 0.009 0.000 2.144 41 K HA 0.083 4.402 4.320 -0.000 0.000 0.270 41 K C -0.826 175.793 176.600 0.032 0.000 1.005 41 K CA -0.457 55.851 56.287 0.035 0.000 0.932 41 K CB 0.883 33.441 32.500 0.097 0.000 1.021 41 K HN -0.121 nan 8.250 nan 0.000 0.462 42 D N 2.306 122.722 120.400 0.027 0.000 2.302 42 D HA 0.074 4.714 4.640 -0.000 0.000 0.248 42 D C 0.816 177.117 176.300 0.001 0.000 1.094 42 D CA 0.015 54.011 54.000 -0.006 0.000 0.897 42 D CB 1.732 42.528 40.800 -0.005 0.000 1.200 42 D HN 0.696 nan 8.370 nan 0.000 0.429 43 A N 2.686 125.404 122.820 -0.170 0.000 2.032 43 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 43 A C 1.508 179.093 177.584 0.002 0.000 1.165 43 A CA 1.422 53.221 52.037 -0.397 0.000 0.645 43 A CB -0.135 18.457 19.000 -0.680 0.000 0.807 43 A HN 0.525 nan 8.150 nan 0.000 0.453 44 D N 0.088 120.515 120.400 0.044 0.000 2.269 44 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 44 D C 0.541 176.905 176.300 0.107 0.000 0.963 44 D CA 0.895 54.950 54.000 0.093 0.000 0.864 44 D CB -0.324 40.506 40.800 0.051 0.000 0.936 44 D HN 0.402 nan 8.370 nan 0.000 0.505 45 D N -0.131 120.326 120.400 0.096 0.000 2.392 45 D HA -0.091 4.549 4.640 -0.000 0.000 0.228 45 D C 0.026 176.239 176.300 -0.145 0.000 1.003 45 D CA 0.619 54.598 54.000 -0.034 0.000 0.917 45 D CB -0.029 40.700 40.800 -0.119 0.000 0.890 45 D HN 0.307 nan 8.370 nan 0.000 0.532 46 Y N -0.892 119.446 120.300 0.065 0.000 2.446 46 Y HA 0.288 4.838 4.550 -0.000 0.000 0.338 46 Y C -1.454 174.508 175.900 0.103 0.000 1.055 46 Y CA -2.345 55.815 58.100 0.100 0.000 1.101 46 Y CB 1.486 40.046 38.460 0.166 0.000 1.221 46 Y HN -0.257 nan 8.280 nan 0.000 0.460 47 P HA 0.010 nan 4.420 nan 0.000 0.224 47 P C -0.660 176.735 177.300 0.158 0.000 1.157 47 P CA 0.860 64.050 63.100 0.149 0.000 0.799 47 P CB 0.585 32.345 31.700 0.101 0.000 0.809 48 V N 0.353 120.386 119.914 0.199 0.000 2.604 48 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 48 V C -0.381 175.786 176.094 0.121 0.000 1.043 48 V CA -0.557 61.825 62.300 0.137 0.000 0.888 48 V CB 2.078 33.961 31.823 0.100 0.000 0.995 48 V HN -0.098 nan 8.190 nan 0.000 0.429 49 Q N 4.701 124.530 119.800 0.048 0.000 2.414 49 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 49 Q C -1.759 174.196 176.000 -0.076 0.000 0.974 49 Q CA -0.373 55.375 55.803 -0.091 0.000 0.723 49 Q CB 1.408 30.118 28.738 -0.048 0.000 1.281 49 Q HN 0.799 nan 8.270 nan 0.000 0.470 50 I N 2.357 122.891 120.570 -0.060 0.000 2.354 50 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 50 I C -0.163 176.101 176.117 0.245 0.000 0.989 50 I CA -0.606 60.741 61.300 0.078 0.000 1.188 50 I CB 1.911 39.959 38.000 0.082 0.000 1.342 50 I HN 0.461 nan 8.210 nan 0.000 0.457 51 S N 5.981 121.778 115.700 0.162 0.000 2.681 51 S HA 0.635 5.105 4.470 -0.000 0.000 0.299 51 S C -0.642 173.912 174.600 -0.076 0.000 1.113 51 S CA -0.695 57.542 58.200 0.062 0.000 1.013 51 S CB 2.212 65.407 63.200 -0.007 0.000 1.076 51 S HN 0.435 nan 8.310 nan 0.000 0.534 52 L N 2.113 123.120 121.223 -0.359 0.000 2.294 52 L HA 0.566 4.906 4.340 -0.000 0.000 0.283 52 L C -1.299 175.492 176.870 -0.132 0.000 1.015 52 L CA -0.281 54.341 54.840 -0.364 0.000 0.831 52 L CB 0.129 41.779 42.059 -0.682 0.000 1.217 52 L HN 0.603 nan 8.230 nan 0.000 0.420 53 I N 5.610 126.149 120.570 -0.050 0.000 2.321 53 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 53 I C -0.235 175.873 176.117 -0.015 0.000 0.998 53 I CA -0.929 60.355 61.300 -0.027 0.000 1.227 53 I CB 1.715 39.709 38.000 -0.011 0.000 1.368 53 I HN 0.225 nan 8.210 nan 0.000 0.466 54 V N 7.235 127.138 119.914 -0.018 0.000 2.479 54 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 54 V C 1.239 177.324 176.094 -0.016 0.000 1.031 54 V CA 0.212 62.504 62.300 -0.013 0.000 1.038 54 V CB 0.741 32.555 31.823 -0.014 0.000 0.981 54 V HN 0.798 nan 8.190 nan 0.000 0.478 55 E N 2.886 123.072 120.200 -0.023 0.000 2.371 55 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 55 E C 0.240 176.829 176.600 -0.019 0.000 1.012 55 E CA 0.430 56.815 56.400 -0.025 0.000 0.860 55 E CB 0.480 30.156 29.700 -0.039 0.000 0.811 55 E HN 0.756 nan 8.360 nan 0.000 0.502 56 E N 0.267 120.458 120.200 -0.016 0.000 2.336 56 E HA 0.273 4.623 4.350 -0.000 0.000 0.267 56 E C -0.904 175.694 176.600 -0.003 0.000 0.906 56 E CA -0.503 55.891 56.400 -0.010 0.000 0.781 56 E CB 2.032 31.726 29.700 -0.011 0.000 1.261 56 E HN -0.188 nan 8.360 nan 0.000 0.436 57 T N 1.453 116.008 114.554 0.002 0.000 2.851 57 T HA 0.383 4.733 4.350 -0.000 0.000 0.298 57 T C 0.009 174.716 174.700 0.012 0.000 0.977 57 T CA -0.351 61.754 62.100 0.008 0.000 1.126 57 T CB 0.429 69.304 68.868 0.011 0.000 0.916 57 T HN 0.375 nan 8.240 nan 0.000 0.529 58 V N 1.360 121.284 119.914 0.017 0.000 3.096 58 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 58 V C -1.759 174.354 176.094 0.032 0.000 1.438 58 V CA -1.244 61.070 62.300 0.024 0.000 1.042 58 V CB 2.115 33.950 31.823 0.019 0.000 1.069 58 V HN 0.661 nan 8.190 nan 0.000 0.470 59 Q N 0.707 120.532 119.800 0.042 0.000 2.337 59 Q HA 0.721 5.061 4.340 -0.000 0.000 0.270 59 Q C -1.708 174.318 176.000 0.042 0.000 1.043 59 Q CA -0.551 55.282 55.803 0.050 0.000 0.794 59 Q CB 2.704 31.486 28.738 0.075 0.000 1.281 59 Q HN 0.679 nan 8.270 nan 0.000 0.446 60 L N 3.053 124.293 121.223 0.029 0.000 2.319 60 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 60 L C -0.061 176.819 176.870 0.017 0.000 1.005 60 L CA -0.765 54.085 54.840 0.017 0.000 0.828 60 L CB 1.280 43.340 42.059 0.000 0.000 1.227 60 L HN 0.372 nan 8.230 nan 0.000 0.415 61 R N 2.547 123.048 120.500 0.002 0.000 2.491 61 R HA 0.066 4.406 4.340 -0.000 0.000 0.283 61 R C 1.288 177.576 176.300 -0.020 0.000 1.072 61 R CA -0.517 55.580 56.100 -0.005 0.000 1.048 61 R CB 0.611 30.852 30.300 -0.099 0.000 0.983 61 R HN 0.660 nan 8.270 nan 0.000 0.450 62 H N 2.551 121.583 119.070 -0.062 0.000 2.437 62 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 62 H C 1.609 176.907 175.328 -0.051 0.000 1.121 62 H CA 1.835 57.845 56.048 -0.062 0.000 1.255 62 H CB -0.612 29.115 29.762 -0.058 0.000 1.366 62 H HN 0.806 nan 8.280 nan 0.000 0.512 63 G N 0.029 108.530 108.800 -0.499 0.000 2.448 63 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 63 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 63 G C 1.807 176.625 174.900 -0.136 0.000 1.127 63 G CA 0.941 45.854 45.100 -0.312 0.000 0.766 63 G HN 0.518 nan 8.290 nan 0.000 0.552 64 S N 0.366 116.005 115.700 -0.102 0.000 2.362 64 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 64 S C 2.191 176.790 174.600 -0.001 0.000 1.032 64 S CA 0.301 58.480 58.200 -0.035 0.000 0.973 64 S CB -0.161 63.029 63.200 -0.018 0.000 0.849 64 S HN 0.121 nan 8.310 nan 0.000 0.465 65 L N 1.827 123.044 121.223 -0.009 0.000 2.127 65 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 65 L C 2.448 179.333 176.870 0.024 0.000 1.089 65 L CA 1.687 56.526 54.840 -0.001 0.000 0.757 65 L CB -1.489 40.531 42.059 -0.065 0.000 0.899 65 L HN 0.315 nan 8.230 nan 0.000 0.434 66 E N 0.178 120.371 120.200 -0.011 0.000 2.005 66 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 66 E C 2.231 178.834 176.600 0.004 0.000 0.987 66 E CA 1.442 57.835 56.400 -0.012 0.000 0.814 66 E CB -0.321 29.363 29.700 -0.027 0.000 0.772 66 E HN 0.238 nan 8.360 nan 0.000 0.453 67 A N 0.594 123.408 122.820 -0.010 0.000 1.909 67 A HA -0.337 3.983 4.320 -0.000 0.000 0.221 67 A C 2.485 180.067 177.584 -0.004 0.000 1.223 67 A CA 3.698 55.729 52.037 -0.010 0.000 0.658 67 A CB -1.534 17.457 19.000 -0.015 0.000 0.831 67 A HN 0.508 nan 8.150 nan 0.000 0.462 68 S N -0.631 115.084 115.700 0.025 0.000 2.338 68 S HA -0.212 4.258 4.470 -0.000 0.000 0.218 68 S C 2.093 176.660 174.600 -0.056 0.000 1.032 68 S CA 1.249 59.455 58.200 0.009 0.000 0.999 68 S CB -0.656 62.609 63.200 0.108 0.000 0.905 68 S HN 0.589 nan 8.310 nan 0.000 0.439 69 R N 0.580 121.130 120.500 0.085 0.000 2.119 69 R HA -0.147 4.193 4.340 -0.000 0.000 0.246 69 R C 2.227 178.499 176.300 -0.048 0.000 1.146 69 R CA 1.725 57.855 56.100 0.050 0.000 0.962 69 R CB -0.837 29.608 30.300 0.243 0.000 0.863 69 R HN 0.482 nan 8.270 nan 0.000 0.442 70 L N 0.837 122.048 121.223 -0.020 0.000 1.925 70 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 70 L C 2.526 179.367 176.870 -0.048 0.000 1.082 70 L CA 2.583 57.408 54.840 -0.025 0.000 0.764 70 L CB -1.217 40.832 42.059 -0.016 0.000 0.887 70 L HN 0.377 nan 8.230 nan 0.000 0.432 71 S N -0.431 115.238 115.700 -0.052 0.000 2.432 71 S HA -0.336 4.134 4.470 -0.000 0.000 0.243 71 S C 1.905 176.454 174.600 -0.084 0.000 1.069 71 S CA 1.704 59.868 58.200 -0.060 0.000 1.047 71 S CB -1.261 61.897 63.200 -0.069 0.000 0.854 71 S HN 0.610 nan 8.310 nan 0.000 0.474 72 A N 3.029 125.766 122.820 -0.138 0.000 1.823 72 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 72 A C 2.239 179.748 177.584 -0.124 0.000 1.225 72 A CA 1.278 53.213 52.037 -0.170 0.000 0.604 72 A CB -1.269 17.559 19.000 -0.287 0.000 0.878 72 A HN 0.602 nan 8.150 nan 0.000 0.450 73 N N 0.113 118.741 118.700 -0.120 0.000 2.192 73 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 73 N C 1.955 177.428 175.510 -0.061 0.000 1.013 73 N CA 1.734 54.737 53.050 -0.079 0.000 0.863 73 N CB -0.395 38.099 38.487 0.011 0.000 0.990 73 N HN 0.559 nan 8.380 nan 0.000 0.430 74 R N -0.356 120.122 120.500 -0.036 0.000 2.082 74 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 74 R C 2.284 178.564 176.300 -0.033 0.000 1.136 74 R CA 2.045 58.132 56.100 -0.022 0.000 0.935 74 R CB -0.674 29.620 30.300 -0.010 0.000 0.842 74 R HN 0.376 nan 8.270 nan 0.000 0.430 75 H N 0.424 119.421 119.070 -0.122 0.000 2.319 75 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 75 H C 2.027 177.246 175.328 -0.181 0.000 1.097 75 H CA 2.237 58.206 56.048 -0.131 0.000 1.285 75 H CB -0.323 29.357 29.762 -0.138 0.000 1.368 75 H HN 0.194 nan 8.280 nan 0.000 0.495 76 L N 0.043 121.152 121.223 -0.190 0.000 2.261 76 L HA -0.103 4.237 4.340 -0.000 0.000 0.216 76 L C 0.888 177.546 176.870 -0.354 0.000 1.114 76 L CA 0.451 55.039 54.840 -0.420 0.000 0.777 76 L CB -0.184 41.447 42.059 -0.713 0.000 0.910 76 L HN 0.280 nan 8.230 nan 0.000 0.440 77 I N -0.431 120.031 120.570 -0.180 0.000 0.000 77 I HA 0.346 4.516 4.170 -0.000 0.000 0.000 77 I C 0.306 176.359 176.117 -0.107 0.000 0.000 77 I CA -0.192 61.070 61.300 -0.064 0.000 0.000 77 I CB 0.991 38.992 38.000 0.001 0.000 0.000 77 I HN 0.088 nan 8.210 nan 0.000 0.000 78 K N 1.013 nan 120.400 nan 0.000 0.000 78 K HA 0.262 4.582 4.320 -0.000 0.000 0.000 78 K C -0.043 176.383 176.600 -0.289 0.000 0.000 78 K CA -0.597 55.551 56.287 -0.233 0.000 0.000 78 K CB 0.419 32.782 32.500 -0.229 0.000 0.000 78 K HN 0.248 nan 8.250 nan 0.000 0.000 79 E N 0.329 120.269 120.200 -0.434 0.000 2.065 79 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 79 E C 1.576 177.946 176.600 -0.383 0.000 0.960 79 E CA 0.703 56.834 56.400 -0.449 0.000 0.824 79 E CB 0.286 29.579 29.700 -0.677 0.000 0.793 79 E HN 0.534 nan 8.360 nan 0.000 0.459 80 L N 0.851 121.852 121.223 -0.369 0.000 2.610 80 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 80 L C 0.995 177.827 176.870 -0.063 0.000 1.149 80 L CA 0.373 55.091 54.840 -0.203 0.000 0.872 80 L CB -1.082 40.897 42.059 -0.133 0.000 0.992 80 L HN 0.126 nan 8.230 nan 0.000 0.447 81 G N 0.929 109.681 108.800 -0.080 0.000 2.758 81 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 81 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 81 G C 0.194 175.115 174.900 0.035 0.000 1.389 81 G CA -0.408 44.678 45.100 -0.025 0.000 0.845 81 G HN 0.409 nan 8.290 nan 0.000 0.572 82 E N 0.360 120.573 120.200 0.022 0.000 2.527 82 E HA 0.007 4.357 4.350 -0.000 0.000 0.204 82 E C 1.229 177.856 176.600 0.044 0.000 1.132 82 E CA 1.268 57.690 56.400 0.036 0.000 0.905 82 E CB 0.084 29.792 29.700 0.014 0.000 0.875 82 E HN 0.658 nan 8.360 nan 0.000 0.548 83 E N -1.050 119.184 120.200 0.057 0.000 2.534 83 E HA 0.058 4.408 4.350 -0.000 0.000 0.179 83 E C 0.508 177.131 176.600 0.038 0.000 0.916 83 E CA -0.146 56.267 56.400 0.021 0.000 1.354 83 E CB 0.641 30.342 29.700 0.002 0.000 1.321 83 E HN 0.191 nan 8.360 nan 0.000 0.663 84 G N 2.021 110.897 108.800 0.127 0.000 2.391 84 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 84 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 84 G C -0.096 174.919 174.900 0.193 0.000 1.107 84 G CA 0.371 45.581 45.100 0.184 0.000 0.863 84 G HN 0.084 nan 8.290 nan 0.000 0.482 85 D N 1.095 121.605 120.400 0.183 0.000 2.429 85 D HA 0.378 5.018 4.640 -0.000 0.000 0.253 85 D C -0.057 176.526 176.300 0.471 0.000 1.294 85 D CA 0.469 54.612 54.000 0.238 0.000 1.063 85 D CB -0.474 40.422 40.800 0.159 0.000 1.096 85 D HN 0.488 nan 8.370 nan 0.000 0.516 86 Y N -0.332 120.115 120.300 0.245 0.000 2.713 86 Y HA 0.502 5.052 4.550 -0.000 0.000 0.335 86 Y C -1.967 173.870 175.900 -0.105 0.000 1.222 86 Y CA -1.445 56.649 58.100 -0.011 0.000 1.061 86 Y CB 0.892 39.340 38.460 -0.020 0.000 1.314 86 Y HN 0.125 nan 8.280 nan 0.000 0.453 87 K N 2.426 122.777 120.400 -0.083 0.000 2.570 87 K HA 0.575 4.895 4.320 -0.000 0.000 0.256 87 K C -2.044 174.736 176.600 0.300 0.000 0.939 87 K CA -0.822 55.434 56.287 -0.052 0.000 0.833 87 K CB 2.471 34.861 32.500 -0.184 0.000 1.318 87 K HN 0.996 nan 8.250 nan 0.000 0.433 88 M N 1.297 121.104 119.600 0.345 0.000 2.821 88 M HA 0.552 5.032 4.480 -0.000 0.000 0.304 88 M C -1.283 175.236 176.300 0.366 0.000 1.233 88 M CA -0.220 55.311 55.300 0.385 0.000 0.851 88 M CB 2.791 35.602 32.600 0.352 0.000 1.723 88 M HN 0.817 nan 8.290 nan 0.000 0.493 89 T N 2.343 117.137 114.554 0.401 0.000 3.041 89 T HA 0.420 4.770 4.350 -0.000 0.000 0.321 89 T C -1.664 173.207 174.700 0.285 0.000 1.184 89 T CA -0.606 61.692 62.100 0.331 0.000 1.050 89 T CB 1.578 70.644 68.868 0.330 0.000 1.159 89 T HN 0.559 nan 8.240 nan 0.000 0.469 90 L N 4.280 125.600 121.223 0.162 0.000 2.504 90 L HA 0.399 4.739 4.340 -0.000 0.000 0.249 90 L C 1.662 178.553 176.870 0.034 0.000 1.120 90 L CA -0.551 54.201 54.840 -0.146 0.000 0.997 90 L CB 0.050 41.951 42.059 -0.263 0.000 1.349 90 L HN 0.629 nan 8.230 nan 0.000 0.439 91 R N 0.264 120.797 120.500 0.055 0.000 2.355 91 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 91 R C -0.174 176.282 176.300 0.260 0.000 1.107 91 R CA 0.479 56.692 56.100 0.188 0.000 1.021 91 R CB -0.498 29.874 30.300 0.120 0.000 0.852 91 R HN 0.303 nan 8.270 nan 0.000 0.475 92 K N 1.162 121.631 120.400 0.115 0.000 2.138 92 K HA 0.357 4.677 4.320 -0.000 0.000 0.263 92 K C -0.885 175.800 176.600 0.142 0.000 0.965 92 K CA -0.733 55.648 56.287 0.158 0.000 0.868 92 K CB 0.995 33.486 32.500 -0.015 0.000 1.083 92 K HN -0.133 nan 8.250 nan 0.000 0.443 93 F N 2.428 122.304 119.950 -0.123 0.000 2.520 93 F HA 0.307 4.834 4.527 -0.000 0.000 0.322 93 F C -1.796 173.728 175.800 -0.462 0.000 1.103 93 F CA -2.582 55.255 58.000 -0.273 0.000 0.926 93 F CB 1.716 40.440 39.000 -0.460 0.000 1.154 93 F HN 0.268 nan 8.300 nan 0.000 0.453 94 P HA 0.090 nan 4.420 nan 0.000 0.263 94 P C -0.024 177.187 177.300 -0.148 0.000 1.601 94 P CA 0.254 63.273 63.100 -0.135 0.000 1.161 94 P CB 0.131 31.791 31.700 -0.067 0.000 1.730 95 H N 0.561 119.674 119.070 0.072 0.000 2.516 95 H HA 0.053 4.609 4.556 -0.000 0.000 0.284 95 H C 0.882 176.234 175.328 0.040 0.000 0.999 95 H CA 0.359 56.434 56.048 0.045 0.000 1.303 95 H CB 0.130 29.918 29.762 0.043 0.000 1.452 95 H HN 0.359 nan 8.280 nan 0.000 0.530 96 Q N 2.338 122.239 119.800 0.169 0.000 2.286 96 Q HA 0.155 4.495 4.340 -0.000 0.000 0.265 96 Q C -0.738 175.341 176.000 0.133 0.000 1.080 96 Q CA -0.073 55.821 55.803 0.151 0.000 0.906 96 Q CB 0.270 29.090 28.738 0.136 0.000 1.227 96 Q HN -0.029 nan 8.270 nan 0.000 0.409 97 V N 6.296 126.316 119.914 0.176 0.000 2.614 97 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 97 V C 0.285 176.522 176.094 0.238 0.000 1.049 97 V CA -0.308 62.102 62.300 0.184 0.000 1.038 97 V CB 0.570 32.500 31.823 0.179 0.000 0.980 97 V HN 0.703 nan 8.190 nan 0.000 0.481 98 L N 5.552 126.838 121.223 0.105 0.000 2.330 98 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 98 L C 0.095 176.999 176.870 0.056 0.000 1.013 98 L CA -0.805 54.062 54.840 0.045 0.000 0.816 98 L CB 1.706 43.628 42.059 -0.229 0.000 1.287 98 L HN 0.631 nan 8.230 nan 0.000 0.435 99 R N 0.647 121.202 120.500 0.091 0.000 3.018 99 R HA 0.762 5.102 4.340 -0.000 0.000 0.243 99 R C -1.256 175.125 176.300 0.135 0.000 1.315 99 R CA -1.008 55.109 56.100 0.028 0.000 1.039 99 R CB 1.988 32.171 30.300 -0.195 0.000 1.315 99 R HN 0.611 nan 8.270 nan 0.000 0.492 100 E N 0.756 120.976 120.200 0.033 0.000 2.506 100 E HA 0.064 4.414 4.350 -0.000 0.000 0.308 100 E C -1.701 174.891 176.600 -0.014 0.000 0.931 100 E CA -0.513 55.913 56.400 0.043 0.000 0.800 100 E CB 1.331 31.108 29.700 0.128 0.000 1.292 100 E HN 0.504 nan 8.360 nan 0.000 0.401 101 N N 4.341 123.017 118.700 -0.040 0.000 2.671 101 N HA 0.073 4.813 4.740 -0.000 0.000 0.274 101 N C -0.820 174.686 175.510 -0.007 0.000 1.188 101 N CA 0.101 53.134 53.050 -0.029 0.000 1.065 101 N CB 0.184 38.650 38.487 -0.036 0.000 1.415 101 N HN 0.437 nan 8.380 nan 0.000 0.511 115 G N 1.496 110.302 108.800 0.010 0.000 2.667 115 G HA2 0.192 4.152 3.960 -0.000 0.000 0.209 115 G HA3 0.192 4.152 3.960 -0.000 0.000 0.209 115 G C 0.604 175.508 174.900 0.007 0.000 1.963 115 G CA -0.166 44.937 45.100 0.006 0.000 0.728 115 G HN 0.355 nan 8.290 nan 0.000 0.807 116 M N 0.928 120.532 119.600 0.007 0.000 2.371 116 M HA 0.322 4.802 4.480 -0.000 0.000 0.246 116 M C 1.057 177.367 176.300 0.017 0.000 1.103 116 M CA -0.250 55.055 55.300 0.009 0.000 1.010 116 M CB -0.172 32.431 32.600 0.004 0.000 1.457 116 M HN 0.294 nan 8.290 nan 0.000 0.486 117 R N 1.642 122.152 120.500 0.017 0.000 2.351 117 R HA 0.346 4.686 4.340 -0.000 0.000 0.318 117 R C -0.020 176.297 176.300 0.030 0.000 1.055 117 R CA 0.702 56.814 56.100 0.020 0.000 0.968 117 R CB 0.172 30.482 30.300 0.016 0.000 0.974 117 R HN 0.280 nan 8.270 nan 0.000 0.439 118 A N 3.172 126.015 122.820 0.038 0.000 2.237 118 A HA -0.172 4.148 4.320 -0.000 0.000 0.281 118 A C 0.621 178.248 177.584 0.071 0.000 1.414 118 A CA 0.737 52.807 52.037 0.056 0.000 0.733 118 A CB -1.661 17.368 19.000 0.047 0.000 1.168 118 A HN 1.030 nan 8.150 nan 0.000 0.347 119 A N 1.148 124.017 122.820 0.081 0.000 2.387 119 A HA 0.528 4.848 4.320 -0.000 0.000 0.234 119 A C 0.361 177.999 177.584 0.091 0.000 1.253 119 A CA 0.170 52.247 52.037 0.067 0.000 0.894 119 A CB -0.035 18.986 19.000 0.035 0.000 0.963 119 A HN 1.641 nan 8.150 nan 0.000 0.508 120 F N 2.056 122.004 119.950 -0.004 0.000 2.538 120 F HA 0.393 4.920 4.527 -0.000 0.000 0.382 120 F C 1.236 177.040 175.800 0.007 0.000 1.069 120 F CA -0.137 57.858 58.000 -0.008 0.000 1.138 120 F CB 0.033 39.033 39.000 -0.000 0.000 1.068 120 F HN 0.207 nan 8.300 nan 0.000 0.556 121 G N 5.860 114.442 108.800 -0.364 0.000 2.664 121 G HA2 0.175 4.135 3.960 -0.000 0.000 0.242 121 G HA3 0.175 4.135 3.960 -0.000 0.000 0.242 121 G C -0.816 173.987 174.900 -0.163 0.000 1.225 121 G CA -0.808 44.162 45.100 -0.217 0.000 0.849 121 G HN 0.811 nan 8.290 nan 0.000 0.581 122 K N 0.158 120.536 120.400 -0.036 0.000 2.130 122 K HA 0.502 4.822 4.320 -0.000 0.000 0.268 122 K C 0.029 176.647 176.600 0.030 0.000 0.983 122 K CA -0.856 55.450 56.287 0.031 0.000 0.893 122 K CB 1.692 34.223 32.500 0.051 0.000 1.066 122 K HN 0.334 nan 8.250 nan 0.000 0.450 123 I N 2.601 123.216 120.570 0.074 0.000 2.948 123 I HA -0.192 3.978 4.170 -0.000 0.000 0.303 123 I C 1.098 177.247 176.117 0.052 0.000 1.224 123 I CA 0.199 61.548 61.300 0.083 0.000 1.442 123 I CB 0.479 38.541 38.000 0.104 0.000 1.328 123 I HN 0.742 nan 8.210 nan 0.000 0.578 124 V N 1.410 121.346 119.914 0.037 0.000 3.264 124 V HA 0.619 4.739 4.120 -0.000 0.000 0.262 124 V C 0.420 176.518 176.094 0.006 0.000 1.616 124 V CA 0.522 62.835 62.300 0.022 0.000 1.033 124 V CB 0.146 31.985 31.823 0.028 0.000 0.865 124 V HN 0.932 nan 8.190 nan 0.000 0.420 125 G N 0.507 109.300 108.800 -0.012 0.000 2.494 125 G HA2 0.618 4.578 3.960 -0.000 0.000 0.308 125 G HA3 0.618 4.578 3.960 -0.000 0.000 0.308 125 G C -0.867 174.025 174.900 -0.013 0.000 1.263 125 G CA 0.342 45.459 45.100 0.029 0.000 0.840 125 G HN 0.998 nan 8.290 nan 0.000 0.479 126 T N -2.998 111.564 114.554 0.013 0.000 2.894 126 T HA 0.923 5.273 4.350 -0.000 0.000 0.309 126 T C -0.456 174.290 174.700 0.078 0.000 1.208 126 T CA 0.183 62.270 62.100 -0.022 0.000 1.016 126 T CB 1.655 70.432 68.868 -0.153 0.000 1.192 126 T HN 2.266 nan 8.240 nan 0.000 0.491 127 A N 0.740 123.588 122.820 0.046 0.000 2.569 127 A HA 1.009 5.329 4.320 -0.000 0.000 0.290 127 A C -0.913 176.695 177.584 0.040 0.000 1.136 127 A CA -0.777 51.291 52.037 0.052 0.000 0.710 127 A CB 1.265 20.290 19.000 0.040 0.000 1.303 127 A HN 1.824 nan 8.150 nan 0.000 0.413 128 A N 0.703 123.540 122.820 0.029 0.000 2.318 128 A HA 0.692 5.012 4.320 -0.000 0.000 0.317 128 A C -0.197 177.410 177.584 0.038 0.000 1.159 128 A CA -0.593 51.458 52.037 0.023 0.000 0.799 128 A CB 0.573 19.566 19.000 -0.011 0.000 1.194 128 A HN 0.707 nan 8.150 nan 0.000 0.479 129 R N 1.303 121.839 120.500 0.060 0.000 2.265 129 R HA 0.507 4.847 4.340 -0.000 0.000 0.314 129 R C -1.126 175.198 176.300 0.041 0.000 1.053 129 R CA -0.218 55.915 56.100 0.055 0.000 0.931 129 R CB 1.245 31.586 30.300 0.069 0.000 1.024 129 R HN 0.441 nan 8.270 nan 0.000 0.457 130 V N 3.771 123.701 119.914 0.026 0.000 2.577 130 V HA 0.165 4.285 4.120 -0.000 0.000 0.303 130 V C -0.364 175.737 176.094 0.013 0.000 1.042 130 V CA -1.104 61.204 62.300 0.013 0.000 0.872 130 V CB 1.858 33.677 31.823 -0.007 0.000 0.998 130 V HN 0.609 nan 8.190 nan 0.000 0.423 131 Q N 2.486 122.294 119.800 0.013 0.000 2.293 131 Q HA 0.602 4.942 4.340 -0.000 0.000 0.251 131 Q C 0.441 176.444 176.000 0.004 0.000 0.930 131 Q CA -0.217 55.593 55.803 0.011 0.000 0.893 131 Q CB 1.677 30.423 28.738 0.014 0.000 1.215 131 Q HN 0.942 nan 8.270 nan 0.000 0.425 132 A N 0.871 123.693 122.820 0.003 0.000 2.555 132 A HA 0.369 4.689 4.320 -0.000 0.000 0.233 132 A C 1.306 178.889 177.584 -0.001 0.000 1.060 132 A CA 1.038 53.073 52.037 -0.002 0.000 0.759 132 A CB -0.430 18.569 19.000 -0.003 0.000 0.995 132 A HN 1.020 nan 8.150 nan 0.000 0.506 133 G N 0.521 109.318 108.800 -0.004 0.000 2.363 133 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.238 133 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.238 133 G C 0.302 175.200 174.900 -0.003 0.000 1.062 133 G CA 0.509 45.607 45.100 -0.002 0.000 0.629 133 G HN 0.937 nan 8.290 nan 0.000 0.514 134 E N 1.218 121.416 120.200 -0.004 0.000 2.442 134 E HA 0.301 4.651 4.350 -0.000 0.000 0.260 134 E C 0.319 176.907 176.600 -0.020 0.000 1.148 134 E CA 0.417 56.813 56.400 -0.007 0.000 0.976 134 E CB 0.135 29.831 29.700 -0.006 0.000 0.967 134 E HN 0.638 nan 8.360 nan 0.000 0.454 135 Q N 1.484 121.270 119.800 -0.025 0.000 2.314 135 Q HA 0.179 4.519 4.340 -0.000 0.000 0.259 135 Q C 0.249 176.196 176.000 -0.088 0.000 0.951 135 Q CA -0.369 55.405 55.803 -0.047 0.000 0.909 135 Q CB 1.544 30.265 28.738 -0.027 0.000 1.236 135 Q HN 0.389 nan 8.270 nan 0.000 0.444 136 L N 2.030 123.168 121.223 -0.141 0.000 2.127 136 L HA 0.275 4.615 4.340 -0.000 0.000 0.203 136 L C -0.518 176.049 176.870 -0.505 0.000 1.080 136 L CA 1.587 56.249 54.840 -0.297 0.000 0.768 136 L CB 0.440 42.335 42.059 -0.273 0.000 0.924 136 L HN 0.537 nan 8.230 nan 0.000 0.444 137 F N -1.405 118.417 119.950 -0.213 0.000 2.577 137 F HA 0.568 5.095 4.527 -0.000 0.000 0.318 137 F C -0.208 175.476 175.800 -0.195 0.000 1.065 137 F CA -0.722 57.148 58.000 -0.216 0.000 0.929 137 F CB 2.067 40.819 39.000 -0.412 0.000 1.237 137 F HN -0.436 nan 8.300 nan 0.000 0.468 138 T N 1.664 116.359 114.554 0.234 0.000 3.109 138 T HA 0.676 5.026 4.350 -0.000 0.000 0.311 138 T C -0.877 173.879 174.700 0.094 0.000 1.011 138 T CA -0.653 61.510 62.100 0.105 0.000 1.026 138 T CB 1.389 70.241 68.868 -0.026 0.000 1.047 138 T HN 0.752 nan 8.240 nan 0.000 0.448 139 A N 2.745 125.595 122.820 0.049 0.000 2.288 139 A HA 0.955 5.275 4.320 -0.000 0.000 0.328 139 A C -1.716 175.596 177.584 -0.453 0.000 1.123 139 A CA -0.728 51.284 52.037 -0.043 0.000 0.861 139 A CB 0.951 19.909 19.000 -0.069 0.000 1.272 139 A HN 0.780 nan 8.150 nan 0.000 0.490 140 Y N -0.629 119.613 120.300 -0.095 0.000 2.361 140 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 140 Y C 0.289 175.948 175.900 -0.401 0.000 1.044 140 Y CA -0.841 57.127 58.100 -0.220 0.000 1.085 140 Y CB 1.641 39.898 38.460 -0.337 0.000 1.194 140 Y HN 1.042 nan 8.280 nan 0.000 0.438 141 C N 0.372 119.719 119.300 0.078 0.000 3.336 141 C HA 0.686 5.146 4.460 -0.000 0.000 0.352 141 C C -1.082 174.174 174.990 0.444 0.000 1.567 141 C CA -0.988 58.194 59.018 0.273 0.000 1.328 141 C CB 1.687 29.506 27.740 0.133 0.000 1.922 141 C HN 0.770 nan 8.230 nan 0.000 0.439 142 N N 0.584 119.487 118.700 0.339 0.000 2.487 142 N HA 0.351 5.091 4.740 -0.000 0.000 0.292 142 N C 1.206 176.797 175.510 0.135 0.000 1.108 142 N CA -0.478 52.695 53.050 0.205 0.000 0.956 142 N CB 1.805 40.377 38.487 0.141 0.000 1.176 142 N HN 0.639 nan 8.380 nan 0.000 0.484 143 V N 1.406 121.378 119.914 0.097 0.000 2.495 143 V HA -0.298 3.822 4.120 -0.000 0.000 0.260 143 V C 1.911 178.041 176.094 0.061 0.000 1.097 143 V CA 1.768 64.109 62.300 0.068 0.000 1.105 143 V CB -0.600 31.254 31.823 0.050 0.000 0.678 143 V HN 0.639 nan 8.190 nan 0.000 0.469 144 E N 0.313 120.557 120.200 0.074 0.000 1.999 144 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 144 E C 1.315 177.981 176.600 0.110 0.000 0.995 144 E CA 1.306 57.753 56.400 0.079 0.000 0.825 144 E CB -0.309 29.441 29.700 0.083 0.000 0.777 144 E HN 0.613 nan 8.360 nan 0.000 0.459 145 D N 0.773 121.262 120.400 0.150 0.000 2.396 145 D HA 0.021 4.661 4.640 -0.000 0.000 0.255 145 D C 0.962 177.328 176.300 0.111 0.000 1.224 145 D CA 0.201 54.335 54.000 0.223 0.000 0.894 145 D CB 0.058 40.935 40.800 0.127 0.000 0.939 145 D HN 0.151 nan 8.370 nan 0.000 0.506 146 A N 0.907 123.755 122.820 0.047 0.000 1.872 146 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 146 A C 1.939 179.482 177.584 -0.068 0.000 1.187 146 A CA 0.741 52.771 52.037 -0.011 0.000 0.614 146 A CB -0.003 18.997 19.000 -0.001 0.000 0.826 146 A HN 0.007 nan 8.150 nan 0.000 0.442 147 E N -0.049 120.087 120.200 -0.106 0.000 2.516 147 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 147 E C 1.238 177.688 176.600 -0.250 0.000 1.069 147 E CA 0.483 56.775 56.400 -0.179 0.000 0.876 147 E CB -0.323 29.253 29.700 -0.208 0.000 0.843 147 E HN 0.706 nan 8.360 nan 0.000 0.530 148 H N -0.587 118.432 119.070 -0.085 0.000 2.418 148 H HA 0.060 4.616 4.556 -0.000 0.000 0.300 148 H C 2.121 177.353 175.328 -0.160 0.000 1.041 148 H CA 0.753 56.755 56.048 -0.076 0.000 1.364 148 H CB 0.023 29.729 29.762 -0.095 0.000 1.439 148 H HN 0.054 nan 8.280 nan 0.000 0.540 149 V N 1.443 121.265 119.914 -0.152 0.000 2.453 149 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 149 V C 1.943 177.688 176.094 -0.581 0.000 1.048 149 V CA 1.540 63.567 62.300 -0.454 0.000 1.049 149 V CB -0.202 31.317 31.823 -0.508 0.000 0.672 149 V HN 0.206 nan 8.190 nan 0.000 0.457 150 K N -0.245 119.960 120.400 -0.326 0.000 2.147 150 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 150 K C 2.125 178.612 176.600 -0.188 0.000 1.049 150 K CA 1.718 57.887 56.287 -0.197 0.000 0.936 150 K CB -0.111 32.330 32.500 -0.099 0.000 0.722 150 K HN 0.454 nan 8.250 nan 0.000 0.446 151 E N 0.915 120.988 120.200 -0.211 0.000 2.107 151 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 151 E C 1.693 178.078 176.600 -0.358 0.000 0.982 151 E CA 1.191 57.439 56.400 -0.254 0.000 0.809 151 E CB -0.078 29.497 29.700 -0.207 0.000 0.756 151 E HN 0.256 nan 8.360 nan 0.000 0.459 152 A N 0.001 122.627 122.820 -0.323 0.000 1.877 152 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 152 A C 2.270 179.735 177.584 -0.199 0.000 1.186 152 A CA 1.296 53.153 52.037 -0.300 0.000 0.620 152 A CB -1.030 17.789 19.000 -0.301 0.000 0.822 152 A HN 0.401 nan 8.150 nan 0.000 0.443 153 F N -0.708 119.063 119.950 -0.298 0.000 2.134 153 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 153 F C 2.682 178.187 175.800 -0.491 0.000 1.097 153 F CA 1.083 58.894 58.000 -0.314 0.000 1.264 153 F CB -0.164 38.731 39.000 -0.174 0.000 1.001 153 F HN 0.197 nan 8.300 nan 0.000 0.479 154 R N 1.158 121.441 120.500 -0.361 0.000 2.119 154 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 154 R C 2.126 177.894 176.300 -0.886 0.000 1.146 154 R CA 1.682 57.274 56.100 -0.847 0.000 0.962 154 R CB -0.261 29.781 30.300 -0.429 0.000 0.863 154 R HN 0.281 nan 8.270 nan 0.000 0.442 155 R N -0.707 119.512 120.500 -0.469 0.000 2.193 155 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 155 R C 2.206 178.366 176.300 -0.233 0.000 1.055 155 R CA 0.851 56.764 56.100 -0.312 0.000 0.995 155 R CB -0.077 30.067 30.300 -0.260 0.000 0.893 155 R HN 0.222 nan 8.270 nan 0.000 0.459 156 A N 1.426 124.099 122.820 -0.246 0.000 1.854 156 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 156 A C 1.840 179.423 177.584 -0.001 0.000 1.192 156 A CA 1.038 52.990 52.037 -0.142 0.000 0.611 156 A CB -0.680 18.184 19.000 -0.227 0.000 0.832 156 A HN 0.503 nan 8.150 nan 0.000 0.442 157 Y N -0.166 120.131 120.300 -0.006 0.000 2.680 157 Y HA 0.070 4.620 4.550 -0.000 0.000 0.303 157 Y C 1.258 177.158 175.900 -0.001 0.000 1.166 157 Y CA 0.212 58.315 58.100 0.004 0.000 1.344 157 Y CB -1.196 37.264 38.460 -0.000 0.000 1.002 157 Y HN 0.231 nan 8.280 nan 0.000 0.537 158 N N 0.819 119.680 118.700 0.268 0.000 2.373 158 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 158 N C 0.572 176.139 175.510 0.095 0.000 1.082 158 N CA 0.382 53.551 53.050 0.198 0.000 0.885 158 N CB 0.124 38.669 38.487 0.097 0.000 0.977 158 N HN 0.505 nan 8.380 nan 0.000 0.462 159 K N 0.646 121.090 120.400 0.074 0.000 2.455 159 K HA 0.272 4.592 4.320 -0.000 0.000 0.206 159 K C 0.441 177.074 176.600 0.054 0.000 1.027 159 K CA -0.018 56.296 56.287 0.045 0.000 1.113 159 K CB 0.808 33.319 32.500 0.018 0.000 0.850 159 K HN 0.202 nan 8.250 nan 0.000 0.503 160 I N -4.958 115.658 120.570 0.076 0.000 3.516 160 I HA 0.377 4.547 4.170 -0.000 0.000 0.297 160 I C 0.681 176.827 176.117 0.049 0.000 1.139 160 I CA -0.951 60.388 61.300 0.064 0.000 1.020 160 I CB 1.719 39.769 38.000 0.084 0.000 1.341 160 I HN -0.336 nan 8.210 nan 0.000 0.490 161 T N 0.096 114.671 114.554 0.035 0.000 2.983 161 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 161 T C -1.816 172.889 174.700 0.007 0.000 1.037 161 T CA 0.511 62.625 62.100 0.022 0.000 1.142 161 T CB -0.708 68.174 68.868 0.023 0.000 0.876 161 T HN 0.587 nan 8.240 nan 0.000 0.455 162 P HA 0.458 nan 4.420 nan 0.000 0.286 162 P C -0.672 176.601 177.300 -0.045 0.000 1.261 162 P CA -0.139 62.951 63.100 -0.017 0.000 0.821 162 P CB 1.124 32.819 31.700 -0.009 0.000 1.013 163 S N 0.640 116.291 115.700 -0.081 0.000 2.584 163 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 163 S C 0.306 174.825 174.600 -0.135 0.000 1.346 163 S CA -0.135 57.968 58.200 -0.162 0.000 1.018 163 S CB -0.063 63.046 63.200 -0.152 0.000 0.899 163 S HN 0.581 nan 8.310 nan 0.000 0.542 164 C N 0.986 120.162 119.300 -0.208 0.000 3.154 164 C HA 0.667 5.127 4.460 -0.000 0.000 0.312 164 C C -0.320 174.644 174.990 -0.043 0.000 1.349 164 C CA -1.144 57.830 59.018 -0.074 0.000 1.518 164 C CB 1.515 29.286 27.740 0.052 0.000 1.934 164 C HN 0.832 nan 8.230 nan 0.000 0.462 165 R N 0.623 121.136 120.500 0.021 0.000 2.599 165 R HA 0.644 4.984 4.340 -0.000 0.000 0.295 165 R C -1.245 175.109 176.300 0.090 0.000 0.963 165 R CA -0.433 55.696 56.100 0.048 0.000 0.883 165 R CB 1.318 31.632 30.300 0.022 0.000 1.171 165 R HN 0.617 nan 8.270 nan 0.000 0.450 166 I N 3.059 123.711 120.570 0.137 0.000 2.448 166 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 166 I C 0.207 176.404 176.117 0.133 0.000 1.135 166 I CA -0.322 61.088 61.300 0.183 0.000 1.207 166 I CB 0.281 38.430 38.000 0.248 0.000 1.548 166 I HN 0.342 nan 8.210 nan 0.000 0.543 167 K N 4.241 124.696 120.400 0.093 0.000 2.339 167 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 167 K C -0.599 176.044 176.600 0.071 0.000 1.050 167 K CA -0.361 55.965 56.287 0.067 0.000 0.956 167 K CB 1.167 33.693 32.500 0.043 0.000 0.990 167 K HN 0.193 nan 8.250 nan 0.000 0.475 168 V N 4.836 124.784 119.914 0.056 0.000 2.432 168 V HA 0.013 4.133 4.120 -0.000 0.000 0.271 168 V C 1.086 177.203 176.094 0.039 0.000 1.046 168 V CA -0.135 62.193 62.300 0.047 0.000 0.945 168 V CB 0.917 32.763 31.823 0.038 0.000 0.992 168 V HN 0.965 nan 8.190 nan 0.000 0.471 169 E N 4.948 125.169 120.200 0.035 0.000 2.034 169 E HA 0.090 4.440 4.350 -0.000 0.000 0.192 169 E C 0.965 177.592 176.600 0.045 0.000 0.963 169 E CA 0.684 57.105 56.400 0.037 0.000 0.831 169 E CB 0.209 29.927 29.700 0.031 0.000 0.801 169 E HN 0.579 nan 8.360 nan 0.000 0.463 170 R N 0.302 120.835 120.500 0.055 0.000 2.593 170 R HA 0.495 4.835 4.340 -0.000 0.000 0.282 170 R C -0.725 175.613 176.300 0.064 0.000 1.300 170 R CA 0.339 56.480 56.100 0.069 0.000 1.221 170 R CB 0.697 31.058 30.300 0.102 0.000 1.157 170 R HN 0.227 nan 8.270 nan 0.000 0.555 171 G N 1.403 110.233 108.800 0.051 0.000 2.152 171 G HA2 0.071 4.031 3.960 -0.000 0.000 0.290 171 G HA3 0.071 4.031 3.960 -0.000 0.000 0.290 171 G C -0.183 174.738 174.900 0.036 0.000 1.307 171 G CA -0.422 44.705 45.100 0.045 0.000 1.289 171 G HN 0.303 nan 8.290 nan 0.000 0.612 172 E N 1.169 121.390 120.200 0.035 0.000 2.558 172 E HA 0.092 4.442 4.350 -0.000 0.000 0.205 172 E C 0.363 176.978 176.600 0.024 0.000 1.006 172 E CA 0.042 56.459 56.400 0.028 0.000 0.961 172 E CB 1.265 30.982 29.700 0.028 0.000 1.044 172 E HN 0.558 nan 8.360 nan 0.000 0.465 173 E N 0.628 120.843 120.200 0.026 0.000 2.349 173 E HA 0.143 4.493 4.350 -0.000 0.000 0.201 173 E C -0.129 176.480 176.600 0.016 0.000 1.087 173 E CA -0.092 56.321 56.400 0.022 0.000 1.128 173 E CB 0.126 29.841 29.700 0.026 0.000 1.188 173 E HN 0.033 nan 8.360 nan 0.000 0.445 174 L N 0.000 121.232 121.223 0.015 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.846 54.840 0.011 0.000 0.813 174 L CB 0.000 42.066 42.059 0.011 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502