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 3cd6_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 0.000 176.660 176.600 0.100 0.000 0.988 4 K CA 0.000 56.345 56.287 0.097 0.000 0.838 4 K CB 0.000 32.601 32.500 0.168 0.000 1.064 5 P HA 0.356 nan 4.420 nan 0.000 0.277 5 P C 0.265 177.619 177.300 0.089 0.000 1.240 5 P CA -0.526 62.609 63.100 0.058 0.000 0.798 5 P CB 0.750 32.461 31.700 0.019 0.000 0.979 6 A N 1.053 123.924 122.820 0.085 0.000 2.209 6 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 6 A C 1.968 179.585 177.584 0.055 0.000 1.158 6 A CA 1.222 53.325 52.037 0.110 0.000 0.742 6 A CB -1.193 17.858 19.000 0.084 0.000 0.790 6 A HN 0.608 nan 8.150 nan 0.000 0.472 7 S N -0.144 115.558 115.700 0.005 0.000 2.399 7 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 7 S C 1.815 176.352 174.600 -0.105 0.000 1.022 7 S CA 1.604 59.782 58.200 -0.037 0.000 0.983 7 S CB -0.602 62.576 63.200 -0.038 0.000 0.803 7 S HN 0.552 nan 8.310 nan 0.000 0.480 8 M N -0.545 118.940 119.600 -0.191 0.000 2.394 8 M HA 0.117 4.597 4.480 -0.000 0.000 0.264 8 M C 0.916 176.801 176.300 -0.692 0.000 1.073 8 M CA 1.256 56.271 55.300 -0.474 0.000 1.111 8 M CB -0.169 32.026 32.600 -0.675 0.000 1.401 8 M HN 0.412 nan 8.290 nan 0.000 0.448 9 Y N -1.448 118.838 120.300 -0.023 0.000 2.499 9 Y HA 0.184 4.734 4.550 -0.000 0.000 0.253 9 Y C 2.089 177.979 175.900 -0.018 0.000 1.105 9 Y CA -0.560 57.525 58.100 -0.024 0.000 1.240 9 Y CB 0.060 38.503 38.460 -0.028 0.000 1.289 9 Y HN 0.107 nan 8.280 nan 0.000 0.534 10 R N 0.591 121.148 120.500 0.096 0.000 2.127 10 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 10 R C -0.541 175.781 176.300 0.037 0.000 1.134 10 R CA 1.338 57.474 56.100 0.060 0.000 0.975 10 R CB -0.525 29.797 30.300 0.036 0.000 0.865 10 R HN 0.097 nan 8.270 nan 0.000 0.447 11 D N 1.205 121.618 120.400 0.022 0.000 2.283 11 D HA 0.238 4.878 4.640 -0.000 0.000 0.248 11 D C -0.093 176.221 176.300 0.022 0.000 1.072 11 D CA -0.394 53.613 54.000 0.012 0.000 0.929 11 D CB 1.569 42.366 40.800 -0.006 0.000 1.182 11 D HN 0.087 nan 8.370 nan 0.000 0.433 12 I N 1.703 122.284 120.570 0.019 0.000 2.287 12 I HA 0.042 4.212 4.170 -0.000 0.000 0.290 12 I C 0.129 176.254 176.117 0.014 0.000 1.069 12 I CA -0.079 61.236 61.300 0.024 0.000 1.237 12 I CB 0.314 38.329 38.000 0.025 0.000 1.418 12 I HN 0.315 nan 8.210 nan 0.000 0.481 13 D N 3.353 123.759 120.400 0.011 0.000 2.486 13 D HA 0.111 4.751 4.640 -0.000 0.000 0.243 13 D C 0.310 176.609 176.300 -0.001 0.000 1.146 13 D CA -0.091 53.909 54.000 -0.000 0.000 0.821 13 D CB 0.391 41.183 40.800 -0.014 0.000 1.201 13 D HN 0.189 nan 8.370 nan 0.000 0.525 14 K N 0.605 121.009 120.400 0.005 0.000 2.139 14 K HA 0.566 4.886 4.320 -0.000 0.000 0.243 14 K C -2.433 174.183 176.600 0.025 0.000 0.983 14 K CA -1.708 54.578 56.287 -0.002 0.000 0.890 14 K CB 0.942 33.428 32.500 -0.023 0.000 1.090 14 K HN -0.096 nan 8.250 nan 0.000 0.445 15 P HA 0.050 nan 4.420 nan 0.000 0.274 15 P C -1.239 176.125 177.300 0.106 0.000 1.260 15 P CA -0.418 62.721 63.100 0.064 0.000 0.793 15 P CB 0.363 32.107 31.700 0.073 0.000 1.048 16 A N 0.963 123.849 122.820 0.111 0.000 2.444 16 A HA 0.144 4.464 4.320 -0.000 0.000 0.273 16 A C -0.970 176.744 177.584 0.217 0.000 1.136 16 A CA 0.291 52.407 52.037 0.132 0.000 0.799 16 A CB -1.102 17.950 19.000 0.086 0.000 1.081 16 A HN 0.496 nan 8.150 nan 0.000 0.509 17 Y N 3.687 124.024 120.300 0.061 0.000 2.842 17 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 17 Y C 1.206 177.153 175.900 0.079 0.000 1.019 17 Y CA -0.110 58.037 58.100 0.078 0.000 1.258 17 Y CB 0.954 39.458 38.460 0.073 0.000 1.106 17 Y HN 0.744 nan 8.280 nan 0.000 0.545 18 T N -1.038 113.497 114.554 -0.031 0.000 2.980 18 T HA 0.213 4.563 4.350 -0.000 0.000 0.252 18 T C 0.570 175.222 174.700 -0.080 0.000 0.962 18 T CA -0.292 61.784 62.100 -0.041 0.000 0.932 18 T CB 0.062 68.943 68.868 0.021 0.000 1.188 18 T HN 0.200 nan 8.240 nan 0.000 0.500 19 R N 2.964 123.429 120.500 -0.059 0.000 2.710 19 R HA 0.188 4.528 4.340 -0.000 0.000 0.301 19 R C 0.989 177.248 176.300 -0.068 0.000 1.331 19 R CA -0.030 56.069 56.100 -0.002 0.000 0.996 19 R CB -0.575 29.845 30.300 0.201 0.000 1.075 19 R HN 0.541 nan 8.270 nan 0.000 0.500 20 R N 1.555 121.995 120.500 -0.099 0.000 2.293 20 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 20 R C 1.353 177.561 176.300 -0.154 0.000 1.091 20 R CA 1.019 57.053 56.100 -0.109 0.000 1.004 20 R CB 0.217 30.473 30.300 -0.073 0.000 0.865 20 R HN 0.580 nan 8.270 nan 0.000 0.469 21 E N -0.288 119.745 120.200 -0.279 0.000 2.502 21 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 21 E C 0.482 176.735 176.600 -0.578 0.000 1.062 21 E CA 0.936 57.067 56.400 -0.448 0.000 0.867 21 E CB 0.070 29.427 29.700 -0.573 0.000 0.888 21 E HN 0.524 nan 8.360 nan 0.000 0.510 22 Y N 0.266 120.542 120.300 -0.039 0.000 2.423 22 Y HA 0.381 4.931 4.550 -0.000 0.000 0.257 22 Y C 0.917 176.807 175.900 -0.015 0.000 1.087 22 Y CA -0.560 57.528 58.100 -0.021 0.000 1.258 22 Y CB 0.994 39.447 38.460 -0.011 0.000 1.237 22 Y HN -0.140 nan 8.280 nan 0.000 0.517 23 I N 1.433 122.028 120.570 0.042 0.000 2.378 23 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 23 I C -0.098 176.026 176.117 0.011 0.000 0.992 23 I CA -0.650 60.657 61.300 0.011 0.000 1.154 23 I CB 1.691 39.589 38.000 -0.171 0.000 1.315 23 I HN -0.034 nan 8.210 nan 0.000 0.448 24 T N 0.750 115.335 114.554 0.052 0.000 2.930 24 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 24 T C 0.626 175.356 174.700 0.051 0.000 1.052 24 T CA -0.236 61.887 62.100 0.038 0.000 1.017 24 T CB 1.786 70.677 68.868 0.038 0.000 1.137 24 T HN 1.095 nan 8.240 nan 0.000 0.511 25 G N 1.175 109.997 108.800 0.037 0.000 2.198 25 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 25 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 25 G C -0.070 174.855 174.900 0.040 0.000 1.042 25 G CA 0.040 45.164 45.100 0.041 0.000 0.791 25 G HN 1.002 nan 8.290 nan 0.000 0.502 26 I N 1.063 121.652 120.570 0.031 0.000 2.352 26 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 26 I C -1.411 174.727 176.117 0.035 0.000 1.036 26 I CA -2.005 59.312 61.300 0.027 0.000 1.336 26 I CB 0.775 38.782 38.000 0.012 0.000 1.407 26 I HN -0.076 nan 8.210 nan 0.000 0.497 27 P HA 0.131 nan 4.420 nan 0.000 0.268 27 P C 0.301 177.658 177.300 0.095 0.000 1.205 27 P CA -0.225 62.917 63.100 0.070 0.000 0.771 27 P CB 0.569 32.325 31.700 0.093 0.000 0.858 28 G N 1.209 110.055 108.800 0.077 0.000 2.594 28 G HA2 0.216 4.176 3.960 -0.000 0.000 0.243 28 G HA3 0.216 4.176 3.960 -0.000 0.000 0.243 28 G C -0.071 174.887 174.900 0.096 0.000 1.229 28 G CA -0.315 44.828 45.100 0.072 0.000 0.843 28 G HN 0.501 nan 8.290 nan 0.000 0.578 29 S N -0.412 115.346 115.700 0.096 0.000 2.531 29 S HA 0.111 4.581 4.470 -0.000 0.000 0.279 29 S C 1.461 175.997 174.600 -0.108 0.000 1.305 29 S CA -0.428 57.818 58.200 0.076 0.000 1.058 29 S CB 0.504 63.775 63.200 0.119 0.000 0.899 29 S HN 0.546 nan 8.310 nan 0.000 0.493 30 K N 3.633 123.812 120.400 -0.367 0.000 2.504 30 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 30 K C 0.062 176.570 176.600 -0.154 0.000 1.036 30 K CA 0.524 56.632 56.287 -0.299 0.000 0.984 30 K CB -0.140 32.098 32.500 -0.438 0.000 0.788 30 K HN 0.646 nan 8.250 nan 0.000 0.488 31 I N 1.364 121.867 120.570 -0.112 0.000 2.494 31 I HA -0.048 4.122 4.170 -0.000 0.000 0.289 31 I C 1.342 177.431 176.117 -0.047 0.000 1.106 31 I CA -0.411 60.828 61.300 -0.101 0.000 1.369 31 I CB 1.203 39.107 38.000 -0.160 0.000 1.410 31 I HN 0.072 nan 8.210 nan 0.000 0.523 32 A N 6.166 128.958 122.820 -0.047 0.000 1.840 32 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 32 A C 0.896 178.496 177.584 0.025 0.000 1.198 32 A CA 1.137 53.171 52.037 -0.006 0.000 0.608 32 A CB -0.051 18.944 19.000 -0.009 0.000 0.839 32 A HN 0.763 nan 8.150 nan 0.000 0.443 33 Q N -3.085 116.712 119.800 -0.005 0.000 2.433 33 Q HA 0.586 4.926 4.340 -0.000 0.000 0.279 33 Q C -0.461 175.506 176.000 -0.055 0.000 1.105 33 Q CA -0.458 55.368 55.803 0.038 0.000 0.815 33 Q CB 1.780 30.544 28.738 0.043 0.000 1.403 33 Q HN 0.548 nan 8.270 nan 0.000 0.435 34 H N -0.871 118.201 119.070 0.002 0.000 2.800 34 H HA 0.224 4.780 4.556 -0.000 0.000 0.257 34 H C -0.548 174.811 175.328 0.051 0.000 0.967 34 H CA 0.167 56.193 56.048 -0.036 0.000 1.192 34 H CB 1.018 30.704 29.762 -0.126 0.000 1.441 34 H HN 0.091 nan 8.280 nan 0.000 0.461 35 K N 1.451 121.960 120.400 0.182 0.000 2.263 35 K HA 0.390 4.710 4.320 -0.000 0.000 0.272 35 K C -0.783 175.871 176.600 0.090 0.000 1.033 35 K CA -0.002 56.367 56.287 0.138 0.000 0.884 35 K CB 1.813 34.384 32.500 0.120 0.000 1.107 35 K HN 0.166 nan 8.250 nan 0.000 0.460 36 M N 0.115 119.765 119.600 0.084 0.000 2.716 36 M HA 0.483 4.963 4.480 -0.000 0.000 0.307 36 M C 0.812 177.051 176.300 -0.102 0.000 1.223 36 M CA -0.066 55.258 55.300 0.041 0.000 0.871 36 M CB 2.187 34.862 32.600 0.126 0.000 1.739 36 M HN 0.846 nan 8.290 nan 0.000 0.475 37 G N 1.130 109.762 108.800 -0.280 0.000 2.527 37 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.262 37 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.262 37 G C -0.462 174.213 174.900 -0.375 0.000 1.153 37 G CA -0.461 44.184 45.100 -0.758 0.000 0.954 37 G HN 0.665 nan 8.290 nan 0.000 0.552 38 R N 1.674 121.989 120.500 -0.309 0.000 2.522 38 R HA 0.300 4.640 4.340 -0.000 0.000 0.290 38 R C 1.537 177.814 176.300 -0.039 0.000 1.216 38 R CA 0.275 56.308 56.100 -0.111 0.000 1.250 38 R CB 0.550 30.832 30.300 -0.030 0.000 1.143 38 R HN 0.693 nan 8.270 nan 0.000 0.553 39 K N 0.560 120.940 120.400 -0.034 0.000 2.439 39 K HA -0.116 4.204 4.320 -0.000 0.000 0.197 39 K C 1.015 177.619 176.600 0.007 0.000 1.041 39 K CA 0.936 57.223 56.287 -0.000 0.000 0.970 39 K CB 0.299 32.806 32.500 0.011 0.000 0.773 39 K HN 0.397 nan 8.250 nan 0.000 0.479 40 Q N 0.991 120.792 119.800 0.001 0.000 2.269 40 Q HA 0.046 4.386 4.340 -0.000 0.000 0.201 40 Q C 0.378 176.378 176.000 -0.000 0.000 0.946 40 Q CA 0.574 56.377 55.803 0.000 0.000 0.877 40 Q CB 0.246 28.981 28.738 -0.004 0.000 0.963 40 Q HN 0.230 nan 8.270 nan 0.000 0.472 41 K N 1.173 121.580 120.400 0.012 0.000 2.118 41 K HA 0.067 4.387 4.320 -0.000 0.000 0.264 41 K C -0.606 176.006 176.600 0.021 0.000 1.000 41 K CA -0.452 55.842 56.287 0.012 0.000 0.929 41 K CB 0.832 33.356 32.500 0.041 0.000 1.021 41 K HN -0.099 nan 8.250 nan 0.000 0.463 42 D N 0.954 121.346 120.400 -0.013 0.000 2.354 42 D HA 0.096 4.736 4.640 -0.000 0.000 0.247 42 D C 0.605 176.889 176.300 -0.026 0.000 1.138 42 D CA 0.005 53.985 54.000 -0.034 0.000 0.958 42 D CB 1.617 42.388 40.800 -0.048 0.000 1.144 42 D HN 0.657 nan 8.370 nan 0.000 0.458 43 A N 0.883 123.602 122.820 -0.168 0.000 2.016 43 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 43 A C 1.261 178.750 177.584 -0.160 0.000 1.162 43 A CA 0.978 52.745 52.037 -0.450 0.000 0.662 43 A CB 0.034 18.503 19.000 -0.885 0.000 0.812 43 A HN 0.443 nan 8.150 nan 0.000 0.450 44 D N 0.058 120.420 120.400 -0.064 0.000 2.340 44 D HA -0.017 4.622 4.640 -0.000 0.000 0.220 44 D C 0.033 176.336 176.300 0.004 0.000 1.039 44 D CA 0.409 54.415 54.000 0.009 0.000 0.866 44 D CB 0.014 40.813 40.800 -0.001 0.000 0.913 44 D HN 0.329 nan 8.370 nan 0.000 0.523 45 D N -0.504 119.867 120.400 -0.047 0.000 2.340 45 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 45 D C -0.192 175.923 176.300 -0.308 0.000 1.039 45 D CA 0.292 54.178 54.000 -0.191 0.000 0.866 45 D CB 0.088 40.710 40.800 -0.297 0.000 0.913 45 D HN 0.271 nan 8.370 nan 0.000 0.523 46 Y N -0.524 119.802 120.300 0.042 0.000 2.377 46 Y HA 0.300 4.850 4.550 -0.000 0.000 0.339 46 Y C -1.406 174.555 175.900 0.102 0.000 1.011 46 Y CA -2.043 56.111 58.100 0.090 0.000 1.093 46 Y CB 1.876 40.431 38.460 0.159 0.000 1.201 46 Y HN -0.190 nan 8.280 nan 0.000 0.455 47 P HA -0.072 nan 4.420 nan 0.000 0.217 47 P C -0.438 176.961 177.300 0.165 0.000 1.154 47 P CA 0.910 64.103 63.100 0.156 0.000 0.841 47 P CB 0.359 32.127 31.700 0.112 0.000 0.788 48 V N 0.790 120.813 119.914 0.181 0.000 2.481 48 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 48 V C 0.027 176.199 176.094 0.130 0.000 1.042 48 V CA -0.361 62.015 62.300 0.126 0.000 0.928 48 V CB 1.187 33.057 31.823 0.078 0.000 0.986 48 V HN 0.023 nan 8.190 nan 0.000 0.462 49 Q N 4.813 124.656 119.800 0.071 0.000 2.337 49 Q HA 0.584 4.924 4.340 -0.000 0.000 0.264 49 Q C -1.705 174.263 176.000 -0.053 0.000 1.007 49 Q CA -0.408 55.374 55.803 -0.035 0.000 0.727 49 Q CB 1.509 30.278 28.738 0.051 0.000 1.256 49 Q HN 0.781 nan 8.270 nan 0.000 0.467 50 I N 2.098 122.623 120.570 -0.076 0.000 2.433 50 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 50 I C -0.370 175.868 176.117 0.202 0.000 1.001 50 I CA -0.724 60.608 61.300 0.053 0.000 1.119 50 I CB 2.236 40.266 38.000 0.049 0.000 1.289 50 I HN 0.469 nan 8.210 nan 0.000 0.438 51 S N 5.453 121.265 115.700 0.187 0.000 2.568 51 S HA 0.576 5.046 4.470 -0.000 0.000 0.302 51 S C -0.736 173.870 174.600 0.009 0.000 1.082 51 S CA -0.558 57.713 58.200 0.119 0.000 1.009 51 S CB 2.165 65.380 63.200 0.025 0.000 1.069 51 S HN 0.415 nan 8.310 nan 0.000 0.500 52 L N 3.256 124.300 121.223 -0.298 0.000 2.264 52 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 52 L C -1.150 175.644 176.870 -0.126 0.000 1.039 52 L CA -0.051 54.588 54.840 -0.335 0.000 0.829 52 L CB -0.117 41.536 42.059 -0.677 0.000 1.211 52 L HN 0.584 nan 8.230 nan 0.000 0.427 53 I N 5.533 126.074 120.570 -0.048 0.000 2.325 53 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 53 I C -0.237 175.863 176.117 -0.029 0.000 1.019 53 I CA -0.702 60.580 61.300 -0.030 0.000 1.302 53 I CB 1.521 39.516 38.000 -0.008 0.000 1.401 53 I HN 0.225 nan 8.210 nan 0.000 0.485 54 V N 7.697 127.590 119.914 -0.034 0.000 2.439 54 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 54 V C 1.211 177.287 176.094 -0.030 0.000 1.040 54 V CA 0.171 62.451 62.300 -0.032 0.000 1.002 54 V CB 0.786 32.588 31.823 -0.034 0.000 1.000 54 V HN 0.796 nan 8.190 nan 0.000 0.477 55 E N 2.985 123.162 120.200 -0.038 0.000 2.158 55 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 55 E C 0.302 176.886 176.600 -0.027 0.000 0.982 55 E CA 0.609 56.988 56.400 -0.034 0.000 0.823 55 E CB 0.441 30.113 29.700 -0.048 0.000 0.766 55 E HN 0.736 nan 8.360 nan 0.000 0.468 56 E N 0.591 120.776 120.200 -0.026 0.000 2.227 56 E HA 0.235 4.585 4.350 -0.000 0.000 0.268 56 E C -0.966 175.626 176.600 -0.012 0.000 0.907 56 E CA -0.404 55.985 56.400 -0.019 0.000 0.786 56 E CB 1.971 31.659 29.700 -0.020 0.000 1.191 56 E HN -0.165 nan 8.360 nan 0.000 0.411 57 T N 1.974 116.524 114.554 -0.007 0.000 2.799 57 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 57 T C 0.024 174.725 174.700 0.002 0.000 0.947 57 T CA -0.307 61.792 62.100 -0.001 0.000 1.141 57 T CB 0.006 68.875 68.868 0.002 0.000 0.891 57 T HN 0.332 nan 8.240 nan 0.000 0.533 58 V N 1.665 121.582 119.914 0.005 0.000 3.181 58 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 58 V C -1.397 174.709 176.094 0.019 0.000 1.310 58 V CA -1.312 60.995 62.300 0.011 0.000 1.067 58 V CB 2.263 34.091 31.823 0.008 0.000 1.081 58 V HN 0.624 nan 8.190 nan 0.000 0.453 59 Q N 1.167 120.984 119.800 0.028 0.000 2.339 59 Q HA 0.641 4.981 4.340 -0.000 0.000 0.268 59 Q C -1.615 174.402 176.000 0.029 0.000 1.027 59 Q CA -0.389 55.435 55.803 0.034 0.000 0.759 59 Q CB 2.300 31.072 28.738 0.057 0.000 1.244 59 Q HN 0.662 nan 8.270 nan 0.000 0.464 60 L N 3.222 124.451 121.223 0.010 0.000 2.272 60 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 60 L C 0.363 177.229 176.870 -0.006 0.000 1.032 60 L CA -0.776 54.068 54.840 0.006 0.000 0.810 60 L CB 0.833 42.886 42.059 -0.011 0.000 1.205 60 L HN 0.346 nan 8.230 nan 0.000 0.422 61 R N 1.242 121.742 120.500 -0.001 0.000 2.694 61 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 61 R C 1.114 177.453 176.300 0.065 0.000 1.061 61 R CA -0.550 55.530 56.100 -0.034 0.000 1.133 61 R CB 0.531 30.805 30.300 -0.044 0.000 1.020 61 R HN 0.646 nan 8.270 nan 0.000 0.475 62 H N 1.017 120.056 119.070 -0.051 0.000 2.457 62 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 62 H C 1.588 176.894 175.328 -0.038 0.000 1.092 62 H CA 1.517 57.536 56.048 -0.049 0.000 1.309 62 H CB -0.644 29.092 29.762 -0.043 0.000 1.382 62 H HN 0.784 nan 8.280 nan 0.000 0.535 63 G N -0.491 108.530 108.800 0.369 0.000 2.430 63 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 63 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 63 G C 1.906 176.844 174.900 0.064 0.000 1.146 63 G CA 0.655 45.813 45.100 0.097 0.000 0.793 63 G HN 0.551 nan 8.290 nan 0.000 0.537 64 S N -0.403 115.348 115.700 0.084 0.000 2.425 64 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 64 S C 2.252 176.888 174.600 0.061 0.000 1.024 64 S CA 0.279 58.517 58.200 0.063 0.000 0.951 64 S CB -0.122 63.114 63.200 0.060 0.000 0.796 64 S HN 0.088 nan 8.310 nan 0.000 0.498 65 L N 1.997 123.248 121.223 0.047 0.000 2.056 65 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 65 L C 2.501 179.397 176.870 0.043 0.000 1.078 65 L CA 1.849 56.703 54.840 0.023 0.000 0.749 65 L CB -1.337 40.695 42.059 -0.044 0.000 0.901 65 L HN 0.372 nan 8.230 nan 0.000 0.433 66 E N -0.267 119.936 120.200 0.006 0.000 2.107 66 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 66 E C 2.154 178.762 176.600 0.013 0.000 0.982 66 E CA 1.294 57.685 56.400 -0.014 0.000 0.809 66 E CB -0.075 29.588 29.700 -0.061 0.000 0.756 66 E HN 0.335 nan 8.360 nan 0.000 0.459 67 A N 0.310 123.143 122.820 0.022 0.000 1.898 67 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 67 A C 2.396 179.998 177.584 0.030 0.000 1.181 67 A CA 2.175 54.224 52.037 0.021 0.000 0.620 67 A CB -0.906 18.109 19.000 0.025 0.000 0.819 67 A HN 0.420 nan 8.150 nan 0.000 0.442 68 S N -1.013 114.729 115.700 0.071 0.000 2.461 68 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 68 S C 2.009 176.628 174.600 0.031 0.000 1.005 68 S CA 0.880 59.128 58.200 0.080 0.000 0.942 68 S CB -0.297 63.013 63.200 0.184 0.000 0.776 68 S HN 0.561 nan 8.310 nan 0.000 0.514 69 R N 0.293 120.868 120.500 0.126 0.000 2.062 69 R HA 0.139 4.479 4.340 -0.000 0.000 0.226 69 R C 2.249 178.537 176.300 -0.020 0.000 1.125 69 R CA 1.026 57.175 56.100 0.082 0.000 0.966 69 R CB -0.571 29.845 30.300 0.194 0.000 0.861 69 R HN 0.458 nan 8.270 nan 0.000 0.433 70 L N 1.170 122.392 121.223 -0.003 0.000 1.994 70 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 70 L C 2.333 179.186 176.870 -0.029 0.000 1.071 70 L CA 2.383 57.215 54.840 -0.013 0.000 0.745 70 L CB -0.640 41.413 42.059 -0.010 0.000 0.892 70 L HN 0.260 nan 8.230 nan 0.000 0.431 71 S N -1.205 114.473 115.700 -0.037 0.000 2.507 71 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 71 S C 1.860 176.415 174.600 -0.076 0.000 0.988 71 S CA 0.636 58.807 58.200 -0.049 0.000 0.944 71 S CB -0.521 62.650 63.200 -0.049 0.000 0.762 71 S HN 0.457 nan 8.310 nan 0.000 0.526 72 A N 2.422 125.175 122.820 -0.112 0.000 1.887 72 A HA 0.139 4.459 4.320 -0.000 0.000 0.212 72 A C 2.192 179.705 177.584 -0.117 0.000 1.198 72 A CA 0.875 52.822 52.037 -0.151 0.000 0.628 72 A CB -0.856 17.972 19.000 -0.288 0.000 0.847 72 A HN 0.597 nan 8.150 nan 0.000 0.449 73 N N -0.587 118.059 118.700 -0.090 0.000 2.270 73 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 73 N C 1.970 177.450 175.510 -0.049 0.000 1.016 73 N CA 0.659 53.681 53.050 -0.046 0.000 0.870 73 N CB -0.117 38.392 38.487 0.036 0.000 0.979 73 N HN 0.423 nan 8.380 nan 0.000 0.431 74 R N -0.306 120.175 120.500 -0.031 0.000 2.148 74 R HA -0.158 4.182 4.340 -0.000 0.000 0.227 74 R C 1.847 178.123 176.300 -0.041 0.000 1.103 74 R CA 1.158 57.242 56.100 -0.026 0.000 0.983 74 R CB -0.180 30.113 30.300 -0.013 0.000 0.874 74 R HN 0.349 nan 8.270 nan 0.000 0.451 75 H N -0.026 118.957 119.070 -0.146 0.000 2.403 75 H HA 0.051 4.607 4.556 -0.000 0.000 0.298 75 H C 1.794 176.978 175.328 -0.241 0.000 1.059 75 H CA 1.287 57.232 56.048 -0.170 0.000 1.363 75 H CB 0.043 29.703 29.762 -0.169 0.000 1.410 75 H HN 0.107 nan 8.280 nan 0.000 0.528 76 L N -0.395 120.631 121.223 -0.329 0.000 2.217 76 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 76 L C 2.051 178.649 176.870 -0.454 0.000 1.107 76 L CA 0.710 55.207 54.840 -0.573 0.000 0.783 76 L CB -0.133 41.364 42.059 -0.938 0.000 0.919 76 L HN 0.311 nan 8.230 nan 0.000 0.442 77 I N -0.317 120.111 120.570 -0.238 0.000 2.546 77 I HA -0.233 3.937 4.170 -0.000 0.000 0.255 77 I C 2.598 178.630 176.117 -0.142 0.000 1.163 77 I CA 1.063 62.306 61.300 -0.095 0.000 1.457 77 I CB -0.100 37.889 38.000 -0.017 0.000 1.092 77 I HN 0.218 nan 8.210 nan 0.000 0.434 78 K N 0.659 120.928 120.400 -0.217 0.000 2.067 78 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 78 K C 1.902 178.319 176.600 -0.305 0.000 1.048 78 K CA 0.976 57.128 56.287 -0.225 0.000 0.954 78 K CB 0.251 32.619 32.500 -0.220 0.000 0.737 78 K HN 0.087 nan 8.250 nan 0.000 0.444 79 E N 0.484 120.395 120.200 -0.481 0.000 2.170 79 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 79 E C 1.767 178.077 176.600 -0.483 0.000 0.981 79 E CA 0.724 56.766 56.400 -0.596 0.000 0.830 79 E CB 0.360 29.461 29.700 -0.997 0.000 0.775 79 E HN 0.369 nan 8.360 nan 0.000 0.470 80 L N -0.967 120.040 121.223 -0.361 0.000 2.731 80 L HA 0.361 4.701 4.340 -0.000 0.000 0.240 80 L C 0.882 177.709 176.870 -0.071 0.000 1.120 80 L CA 0.152 54.875 54.840 -0.194 0.000 0.913 80 L CB 0.306 42.273 42.059 -0.154 0.000 1.213 80 L HN 0.024 nan 8.230 nan 0.000 0.515 81 G N 1.003 109.754 108.800 -0.082 0.000 2.662 81 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 81 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 81 G C 0.045 174.969 174.900 0.041 0.000 1.271 81 G CA -0.361 44.726 45.100 -0.022 0.000 0.816 81 G HN 0.207 nan 8.290 nan 0.000 0.608 82 E N 0.137 120.356 120.200 0.032 0.000 2.204 82 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 82 E C 1.434 178.074 176.600 0.065 0.000 0.989 82 E CA 1.405 57.836 56.400 0.051 0.000 0.824 82 E CB 0.152 29.865 29.700 0.022 0.000 0.756 82 E HN 0.606 nan 8.360 nan 0.000 0.477 83 E N 0.403 120.635 120.200 0.053 0.000 2.736 83 E HA 0.166 4.516 4.350 -0.000 0.000 0.208 83 E C 0.069 176.703 176.600 0.056 0.000 0.996 83 E CA -0.518 55.902 56.400 0.032 0.000 1.104 83 E CB 1.070 30.779 29.700 0.015 0.000 1.111 83 E HN 0.100 nan 8.360 nan 0.000 0.455 84 G N 0.739 109.621 108.800 0.136 0.000 2.699 84 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.246 84 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.246 84 G C -0.141 174.875 174.900 0.194 0.000 1.219 84 G CA -0.313 44.906 45.100 0.199 0.000 0.866 84 G HN 0.088 nan 8.290 nan 0.000 0.572 85 D N -0.026 120.509 120.400 0.226 0.000 2.619 85 D HA 0.358 4.998 4.640 -0.000 0.000 0.224 85 D C -0.502 176.017 176.300 0.364 0.000 1.133 85 D CA -0.076 54.084 54.000 0.267 0.000 1.017 85 D CB -0.553 40.391 40.800 0.238 0.000 1.077 85 D HN 0.385 nan 8.370 nan 0.000 0.503 86 Y N -1.335 119.004 120.300 0.065 0.000 2.625 86 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 86 Y C -1.608 174.206 175.900 -0.144 0.000 1.123 86 Y CA -1.473 56.523 58.100 -0.173 0.000 1.046 86 Y CB 1.171 39.553 38.460 -0.131 0.000 1.299 86 Y HN -0.034 nan 8.280 nan 0.000 0.464 87 K N 3.083 123.345 120.400 -0.230 0.000 2.656 87 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 87 K C -2.107 174.589 176.600 0.160 0.000 1.002 87 K CA -0.730 55.488 56.287 -0.115 0.000 0.880 87 K CB 1.943 34.407 32.500 -0.060 0.000 1.232 87 K HN 0.963 nan 8.250 nan 0.000 0.456 88 M N 2.331 122.056 119.600 0.209 0.000 2.423 88 M HA 0.405 4.885 4.480 -0.000 0.000 0.335 88 M C -1.180 175.283 176.300 0.272 0.000 1.177 88 M CA -0.021 55.444 55.300 0.274 0.000 1.038 88 M CB 2.180 34.953 32.600 0.288 0.000 1.641 88 M HN 0.790 nan 8.290 nan 0.000 0.455 89 T N 4.380 119.125 114.554 0.318 0.000 2.921 89 T HA 0.466 4.816 4.350 -0.000 0.000 0.297 89 T C -1.465 173.399 174.700 0.273 0.000 1.013 89 T CA -0.605 61.665 62.100 0.283 0.000 0.990 89 T CB 1.487 70.532 68.868 0.296 0.000 1.023 89 T HN 0.576 nan 8.240 nan 0.000 0.447 90 L N 4.682 126.009 121.223 0.173 0.000 2.264 90 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 90 L C 1.401 178.263 176.870 -0.013 0.000 1.039 90 L CA -0.384 54.413 54.840 -0.072 0.000 0.829 90 L CB 0.474 42.386 42.059 -0.245 0.000 1.211 90 L HN 0.639 nan 8.230 nan 0.000 0.427 91 R N 2.013 122.494 120.500 -0.031 0.000 2.297 91 R HA 0.186 4.526 4.340 -0.000 0.000 0.197 91 R C -0.308 176.054 176.300 0.103 0.000 0.943 91 R CA -0.066 56.083 56.100 0.082 0.000 1.038 91 R CB -0.089 30.270 30.300 0.099 0.000 0.957 91 R HN 0.325 nan 8.270 nan 0.000 0.484 92 K N 1.448 121.817 120.400 -0.051 0.000 2.159 92 K HA 0.322 4.642 4.320 -0.000 0.000 0.266 92 K C -1.074 175.484 176.600 -0.070 0.000 0.975 92 K CA -0.613 55.678 56.287 0.007 0.000 0.865 92 K CB 1.043 33.500 32.500 -0.072 0.000 1.087 92 K HN -0.098 nan 8.250 nan 0.000 0.446 93 F N 3.236 123.172 119.950 -0.023 0.000 2.495 93 F HA 0.292 4.819 4.527 -0.000 0.000 0.327 93 F C -1.650 173.962 175.800 -0.314 0.000 1.103 93 F CA -2.315 55.584 58.000 -0.167 0.000 0.949 93 F CB 1.753 40.533 39.000 -0.366 0.000 1.142 93 F HN 0.285 nan 8.300 nan 0.000 0.457 94 P HA 0.075 nan 4.420 nan 0.000 0.263 94 P C 0.020 177.241 177.300 -0.132 0.000 1.601 94 P CA 0.246 63.300 63.100 -0.076 0.000 1.161 94 P CB 0.078 31.775 31.700 -0.005 0.000 1.730 95 H N 0.643 119.760 119.070 0.078 0.000 2.431 95 H HA 0.023 4.579 4.556 -0.000 0.000 0.295 95 H C 0.904 176.245 175.328 0.022 0.000 1.038 95 H CA 0.533 56.608 56.048 0.044 0.000 1.360 95 H CB 0.162 29.947 29.762 0.039 0.000 1.433 95 H HN 0.367 nan 8.280 nan 0.000 0.536 96 Q N 2.178 122.061 119.800 0.139 0.000 2.281 96 Q HA 0.158 4.498 4.340 -0.000 0.000 0.267 96 Q C -0.841 175.195 176.000 0.060 0.000 1.053 96 Q CA -0.102 55.764 55.803 0.104 0.000 0.905 96 Q CB 0.429 29.224 28.738 0.096 0.000 1.195 96 Q HN -0.039 nan 8.270 nan 0.000 0.398 97 V N 6.550 126.520 119.914 0.093 0.000 2.530 97 V HA 0.229 4.349 4.120 -0.000 0.000 0.282 97 V C 0.161 176.358 176.094 0.172 0.000 1.048 97 V CA -0.354 62.000 62.300 0.089 0.000 0.997 97 V CB 0.562 32.403 31.823 0.030 0.000 0.987 97 V HN 0.712 nan 8.190 nan 0.000 0.477 98 L N 6.218 127.444 121.223 0.004 0.000 2.325 98 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 98 L C 0.180 177.030 176.870 -0.033 0.000 1.023 98 L CA -0.649 54.149 54.840 -0.071 0.000 0.811 98 L CB 1.432 43.234 42.059 -0.429 0.000 1.249 98 L HN 0.603 nan 8.230 nan 0.000 0.431 99 R N 1.347 121.857 120.500 0.016 0.000 2.873 99 R HA 0.691 5.031 4.340 -0.000 0.000 0.264 99 R C -1.013 175.336 176.300 0.081 0.000 1.026 99 R CA -0.911 55.175 56.100 -0.025 0.000 1.002 99 R CB 2.298 32.452 30.300 -0.244 0.000 1.174 99 R HN 0.539 nan 8.270 nan 0.000 0.488 100 E N 1.005 121.221 120.200 0.025 0.000 2.321 100 E HA 0.098 4.448 4.350 -0.000 0.000 0.281 100 E C -1.495 175.101 176.600 -0.006 0.000 0.910 100 E CA -0.645 55.783 56.400 0.047 0.000 0.770 100 E CB 1.553 31.320 29.700 0.112 0.000 1.225 100 E HN 0.417 nan 8.360 nan 0.000 0.417 101 N N 4.300 122.984 118.700 -0.026 0.000 2.807 101 N HA 0.067 4.807 4.740 -0.000 0.000 0.259 101 N C -0.907 174.603 175.510 -0.000 0.000 1.149 101 N CA -0.006 53.033 53.050 -0.019 0.000 1.042 101 N CB 0.133 38.602 38.487 -0.030 0.000 1.367 101 N HN 0.383 nan 8.380 nan 0.000 0.516 115 G N 1.317 110.123 108.800 0.010 0.000 2.890 115 G HA2 0.212 4.172 3.960 -0.000 0.000 0.199 115 G HA3 0.212 4.172 3.960 -0.000 0.000 0.199 115 G C 0.310 175.214 174.900 0.006 0.000 1.729 115 G CA -0.187 44.917 45.100 0.006 0.000 0.767 115 G HN 0.384 nan 8.290 nan 0.000 0.804 116 M N 1.085 120.689 119.600 0.006 0.000 2.356 116 M HA 0.357 4.837 4.480 -0.000 0.000 0.262 116 M C 0.870 177.180 176.300 0.016 0.000 1.097 116 M CA -0.254 55.051 55.300 0.008 0.000 0.991 116 M CB -0.037 32.565 32.600 0.003 0.000 1.450 116 M HN 0.298 nan 8.290 nan 0.000 0.495 117 R N 1.121 121.631 120.500 0.017 0.000 2.389 117 R HA 0.400 4.740 4.340 -0.000 0.000 0.295 117 R C 0.432 176.750 176.300 0.030 0.000 1.075 117 R CA 0.767 56.879 56.100 0.020 0.000 1.005 117 R CB 0.471 30.780 30.300 0.016 0.000 0.987 117 R HN 0.290 nan 8.270 nan 0.000 0.452 118 A N 3.110 125.952 122.820 0.037 0.000 2.610 118 A HA -0.247 4.073 4.320 -0.000 0.000 0.299 118 A C 1.158 178.790 177.584 0.081 0.000 1.487 118 A CA 0.958 53.028 52.037 0.056 0.000 0.743 118 A CB -1.860 17.168 19.000 0.047 0.000 1.070 118 A HN 1.043 nan 8.150 nan 0.000 0.439 119 A N -0.694 122.173 122.820 0.079 0.000 2.121 119 A HA 0.273 4.593 4.320 -0.000 0.000 0.218 119 A C 0.698 178.337 177.584 0.091 0.000 1.154 119 A CA 0.915 52.992 52.037 0.067 0.000 0.679 119 A CB -0.248 18.776 19.000 0.039 0.000 0.795 119 A HN 1.608 nan 8.150 nan 0.000 0.458 120 F N 1.581 121.522 119.950 -0.015 0.000 2.571 120 F HA 0.362 4.889 4.527 -0.000 0.000 0.390 120 F C 1.266 177.062 175.800 -0.007 0.000 1.043 120 F CA -0.026 57.960 58.000 -0.023 0.000 1.164 120 F CB 0.070 39.059 39.000 -0.019 0.000 1.049 120 F HN 0.169 nan 8.300 nan 0.000 0.552 121 G N 5.609 114.221 108.800 -0.314 0.000 2.667 121 G HA2 0.239 4.199 3.960 -0.000 0.000 0.250 121 G HA3 0.239 4.199 3.960 -0.000 0.000 0.250 121 G C -0.888 173.962 174.900 -0.084 0.000 1.212 121 G CA -0.840 44.154 45.100 -0.177 0.000 0.874 121 G HN 0.825 nan 8.290 nan 0.000 0.561 122 K N -0.794 119.605 120.400 -0.002 0.000 2.098 122 K HA 0.539 4.859 4.320 -0.000 0.000 0.258 122 K C -0.705 175.918 176.600 0.038 0.000 0.973 122 K CA -0.905 55.414 56.287 0.054 0.000 0.898 122 K CB 1.553 34.090 32.500 0.060 0.000 1.057 122 K HN 0.146 nan 8.250 nan 0.000 0.447 123 I N 3.320 123.935 120.570 0.075 0.000 2.505 123 I HA -0.101 4.069 4.170 -0.000 0.000 0.287 123 I C 0.973 177.108 176.117 0.030 0.000 1.104 123 I CA 0.132 61.473 61.300 0.068 0.000 1.387 123 I CB 1.168 39.233 38.000 0.108 0.000 1.404 123 I HN 0.701 nan 8.210 nan 0.000 0.528 124 V N 3.151 123.060 119.914 -0.009 0.000 3.379 124 V HA 0.721 4.841 4.120 -0.000 0.000 0.249 124 V C 0.803 176.846 176.094 -0.086 0.000 1.184 124 V CA 0.826 63.106 62.300 -0.034 0.000 1.106 124 V CB -0.256 31.549 31.823 -0.030 0.000 0.826 124 V HN 0.780 nan 8.190 nan 0.000 0.465 125 G N 0.221 108.921 108.800 -0.166 0.000 2.490 125 G HA2 0.565 4.525 3.960 -0.000 0.000 0.308 125 G HA3 0.565 4.525 3.960 -0.000 0.000 0.308 125 G C -0.887 173.824 174.900 -0.314 0.000 1.286 125 G CA 0.181 45.113 45.100 -0.279 0.000 0.825 125 G HN 0.758 nan 8.290 nan 0.000 0.479 126 T N -2.691 111.559 114.554 -0.508 0.000 2.903 126 T HA 0.894 5.244 4.350 -0.000 0.000 0.299 126 T C -0.437 174.070 174.700 -0.321 0.000 1.093 126 T CA 0.031 61.945 62.100 -0.310 0.000 1.002 126 T CB 1.870 70.647 68.868 -0.151 0.000 1.127 126 T HN 2.114 nan 8.240 nan 0.000 0.488 127 A N 0.950 123.681 122.820 -0.149 0.000 2.498 127 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 127 A C -0.472 177.102 177.584 -0.016 0.000 1.075 127 A CA -0.868 51.117 52.037 -0.087 0.000 0.714 127 A CB 1.414 20.372 19.000 -0.069 0.000 1.299 127 A HN 1.612 nan 8.150 nan 0.000 0.407 128 A N 1.597 124.413 122.820 -0.006 0.000 2.260 128 A HA 0.626 4.946 4.320 -0.000 0.000 0.314 128 A C 0.091 177.693 177.584 0.030 0.000 1.257 128 A CA -0.552 51.498 52.037 0.021 0.000 0.871 128 A CB 0.195 19.191 19.000 -0.007 0.000 1.166 128 A HN 0.728 nan 8.150 nan 0.000 0.522 129 R N 1.773 122.309 120.500 0.059 0.000 2.296 129 R HA 0.404 4.744 4.340 -0.000 0.000 0.323 129 R C -1.089 175.234 176.300 0.038 0.000 1.067 129 R CA -0.035 56.095 56.100 0.049 0.000 0.946 129 R CB 0.804 31.141 30.300 0.062 0.000 0.991 129 R HN 0.459 nan 8.270 nan 0.000 0.448 130 V N 4.306 124.231 119.914 0.018 0.000 2.444 130 V HA 0.165 4.285 4.120 -0.000 0.000 0.294 130 V C 0.044 176.140 176.094 0.004 0.000 1.022 130 V CA -1.009 61.294 62.300 0.005 0.000 0.850 130 V CB 1.692 33.502 31.823 -0.020 0.000 0.992 130 V HN 0.631 nan 8.190 nan 0.000 0.426 131 Q N 2.203 122.006 119.800 0.007 0.000 2.396 131 Q HA 0.604 4.944 4.340 -0.000 0.000 0.221 131 Q C 0.382 176.380 176.000 -0.002 0.000 1.025 131 Q CA -0.288 55.518 55.803 0.005 0.000 0.946 131 Q CB 1.409 30.152 28.738 0.009 0.000 1.224 131 Q HN 0.892 nan 8.270 nan 0.000 0.539 132 A N -0.353 122.465 122.820 -0.003 0.000 2.425 132 A HA 0.467 4.787 4.320 -0.000 0.000 0.249 132 A C 1.095 178.676 177.584 -0.005 0.000 1.084 132 A CA 0.685 52.718 52.037 -0.007 0.000 0.781 132 A CB -0.304 18.692 19.000 -0.007 0.000 1.019 132 A HN 0.911 nan 8.150 nan 0.000 0.490 133 G N 0.817 109.612 108.800 -0.008 0.000 2.225 133 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 133 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 133 G C 0.166 175.064 174.900 -0.004 0.000 0.988 133 G CA 0.535 45.633 45.100 -0.005 0.000 0.625 133 G HN 0.866 nan 8.290 nan 0.000 0.527 134 E N 0.819 121.014 120.200 -0.008 0.000 2.383 134 E HA 0.341 4.691 4.350 -0.000 0.000 0.264 134 E C 0.268 176.854 176.600 -0.023 0.000 1.050 134 E CA -0.106 56.289 56.400 -0.009 0.000 0.896 134 E CB 0.348 30.043 29.700 -0.008 0.000 0.982 134 E HN 0.550 nan 8.360 nan 0.000 0.424 135 Q N 2.139 121.927 119.800 -0.021 0.000 2.314 135 Q HA 0.105 4.445 4.340 -0.000 0.000 0.257 135 Q C 0.401 176.355 176.000 -0.077 0.000 0.975 135 Q CA -0.264 55.517 55.803 -0.037 0.000 0.933 135 Q CB 1.214 29.947 28.738 -0.008 0.000 1.195 135 Q HN 0.435 nan 8.270 nan 0.000 0.426 136 L N 2.780 123.920 121.223 -0.139 0.000 2.130 136 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 136 L C -0.415 176.198 176.870 -0.428 0.000 1.075 136 L CA 1.540 56.206 54.840 -0.289 0.000 0.768 136 L CB 0.435 42.297 42.059 -0.328 0.000 0.933 136 L HN 0.479 nan 8.230 nan 0.000 0.451 137 F N -0.905 118.923 119.950 -0.204 0.000 2.522 137 F HA 0.526 5.053 4.527 -0.000 0.000 0.324 137 F C -0.217 175.496 175.800 -0.146 0.000 1.077 137 F CA -0.736 57.149 58.000 -0.191 0.000 0.944 137 F CB 1.970 40.737 39.000 -0.388 0.000 1.175 137 F HN -0.372 nan 8.300 nan 0.000 0.468 138 T N 2.228 116.924 114.554 0.237 0.000 3.031 138 T HA 0.665 5.015 4.350 -0.000 0.000 0.305 138 T C -0.796 173.932 174.700 0.046 0.000 0.985 138 T CA -0.639 61.518 62.100 0.094 0.000 1.008 138 T CB 1.313 70.174 68.868 -0.012 0.000 1.005 138 T HN 0.708 nan 8.240 nan 0.000 0.444 139 A N 2.951 125.778 122.820 0.011 0.000 2.311 139 A HA 0.895 5.215 4.320 -0.000 0.000 0.334 139 A C -1.590 175.719 177.584 -0.460 0.000 1.139 139 A CA -0.711 51.265 52.037 -0.101 0.000 0.830 139 A CB 0.876 19.827 19.000 -0.082 0.000 1.234 139 A HN 0.819 nan 8.150 nan 0.000 0.483 140 Y N 0.256 120.502 120.300 -0.090 0.000 2.329 140 Y HA 0.490 5.040 4.550 -0.000 0.000 0.328 140 Y C 0.407 175.996 175.900 -0.518 0.000 0.992 140 Y CA -0.633 57.335 58.100 -0.220 0.000 1.151 140 Y CB 1.791 40.118 38.460 -0.222 0.000 1.150 140 Y HN 1.010 nan 8.280 nan 0.000 0.450 141 C N 0.593 119.816 119.300 -0.129 0.000 3.307 141 C HA 0.663 5.123 4.460 -0.000 0.000 0.350 141 C C -0.701 174.424 174.990 0.226 0.000 1.549 141 C CA -0.978 58.014 59.018 -0.042 0.000 1.396 141 C CB 1.533 29.257 27.740 -0.026 0.000 1.970 141 C HN 0.735 nan 8.230 nan 0.000 0.441 142 N N 0.224 119.065 118.700 0.235 0.000 2.458 142 N HA 0.382 5.122 4.740 -0.000 0.000 0.271 142 N C 1.230 176.806 175.510 0.110 0.000 1.210 142 N CA -0.494 52.678 53.050 0.203 0.000 0.978 142 N CB 1.323 39.919 38.487 0.183 0.000 1.206 142 N HN 0.630 nan 8.380 nan 0.000 0.536 143 V N 0.983 120.947 119.914 0.084 0.000 2.407 143 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 143 V C 1.853 177.963 176.094 0.027 0.000 1.055 143 V CA 1.700 64.029 62.300 0.048 0.000 1.049 143 V CB -0.562 31.285 31.823 0.040 0.000 0.662 143 V HN 0.612 nan 8.190 nan 0.000 0.455 144 E N 0.120 120.343 120.200 0.038 0.000 2.152 144 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 144 E C 1.113 177.730 176.600 0.029 0.000 0.983 144 E CA 1.159 57.575 56.400 0.027 0.000 0.818 144 E CB -0.109 29.619 29.700 0.046 0.000 0.758 144 E HN 0.588 nan 8.360 nan 0.000 0.467 145 D N -0.006 120.432 120.400 0.062 0.000 2.336 145 D HA 0.108 4.748 4.640 -0.000 0.000 0.228 145 D C 1.049 177.350 176.300 0.002 0.000 1.120 145 D CA 0.086 54.142 54.000 0.092 0.000 0.839 145 D CB 0.466 41.321 40.800 0.091 0.000 0.932 145 D HN 0.106 nan 8.370 nan 0.000 0.509 146 A N 0.507 123.304 122.820 -0.038 0.000 1.970 146 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 146 A C 1.913 179.431 177.584 -0.111 0.000 1.170 146 A CA 0.837 52.835 52.037 -0.066 0.000 0.645 146 A CB 0.118 19.096 19.000 -0.038 0.000 0.816 146 A HN -0.039 nan 8.150 nan 0.000 0.447 147 E N -0.556 119.546 120.200 -0.164 0.000 2.442 147 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 147 E C 1.301 177.772 176.600 -0.214 0.000 1.030 147 E CA 0.411 56.691 56.400 -0.200 0.000 0.869 147 E CB -0.257 29.303 29.700 -0.233 0.000 0.857 147 E HN 0.680 nan 8.360 nan 0.000 0.505 148 H N -0.334 118.678 119.070 -0.097 0.000 2.448 148 H HA 0.059 4.615 4.556 -0.000 0.000 0.292 148 H C 2.035 177.274 175.328 -0.148 0.000 1.035 148 H CA 0.504 56.493 56.048 -0.098 0.000 1.349 148 H CB 0.087 29.755 29.762 -0.157 0.000 1.425 148 H HN -0.018 nan 8.280 nan 0.000 0.539 149 V N 1.051 120.884 119.914 -0.134 0.000 2.951 149 V HA -0.101 4.019 4.120 -0.000 0.000 0.255 149 V C 1.869 177.678 176.094 -0.475 0.000 1.088 149 V CA 1.238 63.312 62.300 -0.376 0.000 1.109 149 V CB -0.157 31.412 31.823 -0.422 0.000 0.724 149 V HN 0.230 nan 8.190 nan 0.000 0.471 150 K N -0.275 119.973 120.400 -0.254 0.000 2.217 150 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 150 K C 1.947 178.460 176.600 -0.144 0.000 1.051 150 K CA 1.241 57.432 56.287 -0.160 0.000 0.952 150 K CB 0.101 32.551 32.500 -0.084 0.000 0.736 150 K HN 0.367 nan 8.250 nan 0.000 0.453 151 E N 0.769 120.878 120.200 -0.152 0.000 2.318 151 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 151 E C 1.532 177.947 176.600 -0.309 0.000 0.998 151 E CA 0.710 56.990 56.400 -0.200 0.000 0.859 151 E CB 0.112 29.740 29.700 -0.119 0.000 0.812 151 E HN 0.233 nan 8.360 nan 0.000 0.492 152 A N -0.260 122.418 122.820 -0.237 0.000 1.968 152 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 152 A C 1.977 179.485 177.584 -0.126 0.000 1.169 152 A CA 0.781 52.682 52.037 -0.226 0.000 0.638 152 A CB -0.693 18.149 19.000 -0.262 0.000 0.812 152 A HN 0.396 nan 8.150 nan 0.000 0.446 153 F N -1.240 118.550 119.950 -0.266 0.000 2.512 153 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 153 F C 2.565 178.094 175.800 -0.453 0.000 1.110 153 F CA 0.313 58.154 58.000 -0.266 0.000 1.446 153 F CB 0.069 38.991 39.000 -0.130 0.000 1.092 153 F HN 0.169 nan 8.300 nan 0.000 0.554 154 R N 1.070 121.340 120.500 -0.382 0.000 2.148 154 R HA -0.050 4.289 4.340 -0.000 0.000 0.223 154 R C 1.958 177.795 176.300 -0.771 0.000 1.088 154 R CA 0.800 56.366 56.100 -0.889 0.000 0.985 154 R CB -0.004 30.014 30.300 -0.471 0.000 0.880 154 R HN 0.253 nan 8.270 nan 0.000 0.451 155 R N -0.745 119.500 120.500 -0.425 0.000 2.140 155 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 155 R C 2.144 178.332 176.300 -0.186 0.000 1.059 155 R CA 0.861 56.793 56.100 -0.281 0.000 1.000 155 R CB 0.030 30.173 30.300 -0.262 0.000 0.910 155 R HN 0.117 nan 8.270 nan 0.000 0.455 156 A N 1.098 123.815 122.820 -0.172 0.000 1.929 156 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 156 A C 1.896 179.515 177.584 0.059 0.000 1.176 156 A CA 1.028 53.020 52.037 -0.075 0.000 0.628 156 A CB -0.536 18.367 19.000 -0.161 0.000 0.816 156 A HN 0.507 nan 8.150 nan 0.000 0.444 157 Y N -0.109 120.200 120.300 0.014 0.000 2.509 157 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 157 Y C 1.521 177.429 175.900 0.013 0.000 1.133 157 Y CA 0.434 58.544 58.100 0.017 0.000 1.283 157 Y CB -1.133 37.332 38.460 0.008 0.000 1.001 157 Y HN 0.224 nan 8.280 nan 0.000 0.555 158 N N 1.133 120.017 118.700 0.307 0.000 2.409 158 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 158 N C 0.888 176.466 175.510 0.113 0.000 1.032 158 N CA 0.841 54.015 53.050 0.207 0.000 0.898 158 N CB -0.041 38.511 38.487 0.107 0.000 0.971 158 N HN 0.539 nan 8.380 nan 0.000 0.441 159 K N 0.680 121.136 120.400 0.094 0.000 2.410 159 K HA 0.218 4.538 4.320 -0.000 0.000 0.200 159 K C 0.449 177.097 176.600 0.080 0.000 1.023 159 K CA 0.060 56.389 56.287 0.071 0.000 1.149 159 K CB 0.443 32.972 32.500 0.049 0.000 0.859 159 K HN 0.260 nan 8.250 nan 0.000 0.514 160 I N -4.716 115.910 120.570 0.094 0.000 3.002 160 I HA 0.303 4.473 4.170 -0.000 0.000 0.310 160 I C 0.987 177.138 176.117 0.057 0.000 1.087 160 I CA -1.001 60.344 61.300 0.076 0.000 1.017 160 I CB 1.828 39.878 38.000 0.083 0.000 1.226 160 I HN -0.301 nan 8.210 nan 0.000 0.443 161 T N 1.138 115.716 114.554 0.039 0.000 2.708 161 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 161 T C -1.240 173.463 174.700 0.005 0.000 1.037 161 T CA 1.444 63.559 62.100 0.024 0.000 1.146 161 T CB -1.178 67.704 68.868 0.023 0.000 0.865 161 T HN 0.635 nan 8.240 nan 0.000 0.435 162 P HA 0.433 nan 4.420 nan 0.000 0.280 162 P C -0.762 176.498 177.300 -0.068 0.000 1.272 162 P CA -0.343 62.739 63.100 -0.030 0.000 0.819 162 P CB 0.972 32.656 31.700 -0.027 0.000 1.122 163 S N -0.562 115.077 115.700 -0.102 0.000 2.592 163 S HA 0.372 4.842 4.470 -0.000 0.000 0.271 163 S C 0.096 174.585 174.600 -0.185 0.000 1.326 163 S CA -0.214 57.873 58.200 -0.189 0.000 1.024 163 S CB -0.031 63.074 63.200 -0.157 0.000 0.921 163 S HN 0.503 nan 8.310 nan 0.000 0.527 164 C N 1.334 120.454 119.300 -0.301 0.000 2.971 164 C HA 0.643 5.103 4.460 -0.000 0.000 0.310 164 C C -0.071 174.850 174.990 -0.114 0.000 1.285 164 C CA -1.016 57.903 59.018 -0.164 0.000 1.593 164 C CB 1.574 29.283 27.740 -0.052 0.000 2.076 164 C HN 0.824 nan 8.230 nan 0.000 0.472 165 R N 0.883 121.372 120.500 -0.017 0.000 2.494 165 R HA 0.640 4.980 4.340 -0.000 0.000 0.305 165 R C -1.248 175.101 176.300 0.081 0.000 0.959 165 R CA -0.343 55.772 56.100 0.026 0.000 0.864 165 R CB 1.182 31.488 30.300 0.011 0.000 1.159 165 R HN 0.613 nan 8.270 nan 0.000 0.446 166 I N 3.221 123.869 120.570 0.131 0.000 2.316 166 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 166 I C 0.091 176.283 176.117 0.126 0.000 1.107 166 I CA -0.249 61.159 61.300 0.180 0.000 1.219 166 I CB 0.552 38.697 38.000 0.241 0.000 1.455 166 I HN 0.270 nan 8.210 nan 0.000 0.498 167 K N 5.362 125.822 120.400 0.099 0.000 2.227 167 K HA 0.425 4.745 4.320 -0.000 0.000 0.280 167 K C -0.707 175.937 176.600 0.073 0.000 1.041 167 K CA -0.525 55.805 56.287 0.071 0.000 0.905 167 K CB 1.359 33.888 32.500 0.048 0.000 1.068 167 K HN 0.271 nan 8.250 nan 0.000 0.470 168 V N 4.804 124.752 119.914 0.058 0.000 2.389 168 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 168 V C 1.035 177.155 176.094 0.043 0.000 1.049 168 V CA -0.147 62.181 62.300 0.047 0.000 0.932 168 V CB 0.860 32.705 31.823 0.036 0.000 1.011 168 V HN 0.888 nan 8.190 nan 0.000 0.475 169 E N 4.248 124.474 120.200 0.043 0.000 2.075 169 E HA 0.073 4.423 4.350 -0.000 0.000 0.190 169 E C 1.099 177.732 176.600 0.055 0.000 0.969 169 E CA 0.981 57.410 56.400 0.047 0.000 0.815 169 E CB 0.285 30.015 29.700 0.049 0.000 0.776 169 E HN 0.591 nan 8.360 nan 0.000 0.457 170 R N -0.455 120.084 120.500 0.065 0.000 2.860 170 R HA 0.547 4.887 4.340 -0.000 0.000 0.282 170 R C -0.958 175.384 176.300 0.070 0.000 1.408 170 R CA 0.123 56.269 56.100 0.075 0.000 1.636 170 R CB 1.394 31.758 30.300 0.107 0.000 1.187 170 R HN 0.105 nan 8.270 nan 0.000 0.611 171 G N 1.014 109.846 108.800 0.053 0.000 1.980 171 G HA2 0.042 4.002 3.960 -0.000 0.000 0.298 171 G HA3 0.042 4.002 3.960 -0.000 0.000 0.298 171 G C -0.328 174.593 174.900 0.035 0.000 1.505 171 G CA -0.527 44.601 45.100 0.047 0.000 1.158 171 G HN 0.390 nan 8.290 nan 0.000 0.557 172 E N 0.823 121.043 120.200 0.033 0.000 2.349 172 E HA 0.111 4.461 4.350 -0.000 0.000 0.201 172 E C -0.092 176.521 176.600 0.022 0.000 1.087 172 E CA -0.041 56.375 56.400 0.026 0.000 1.128 172 E CB 0.652 30.367 29.700 0.025 0.000 1.188 172 E HN 0.440 nan 8.360 nan 0.000 0.445 173 E N 1.475 121.689 120.200 0.022 0.000 2.127 173 E HA 0.255 4.605 4.350 -0.000 0.000 0.262 173 E C -0.902 175.704 176.600 0.010 0.000 1.144 173 E CA -0.123 56.288 56.400 0.018 0.000 1.144 173 E CB 0.336 30.049 29.700 0.022 0.000 1.297 173 E HN 0.066 nan 8.360 nan 0.000 0.469 174 L N 0.000 121.228 121.223 0.009 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.004 0.000 0.813 174 L CB 0.000 42.061 42.059 0.003 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502