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 1vql_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.647 176.600 0.078 0.000 0.988 1 K CA 0.000 56.334 56.287 0.079 0.000 0.838 1 K CB 0.000 32.593 32.500 0.156 0.000 1.064 2 P HA 0.234 nan 4.420 nan 0.000 0.271 2 P C 0.481 177.819 177.300 0.064 0.000 1.218 2 P CA -0.334 62.786 63.100 0.034 0.000 0.780 2 P CB 0.727 32.427 31.700 -0.001 0.000 0.901 3 A N 1.692 124.551 122.820 0.065 0.000 2.066 3 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 3 A C 2.050 179.668 177.584 0.056 0.000 1.157 3 A CA 1.363 53.460 52.037 0.100 0.000 0.670 3 A CB -1.310 17.733 19.000 0.072 0.000 0.804 3 A HN 0.625 nan 8.150 nan 0.000 0.453 4 S N -0.254 115.449 115.700 0.005 0.000 2.440 4 S HA -0.211 4.259 4.470 -0.000 0.000 0.240 4 S C 1.761 176.309 174.600 -0.087 0.000 1.014 4 S CA 1.758 59.941 58.200 -0.028 0.000 0.980 4 S CB -0.643 62.536 63.200 -0.034 0.000 0.775 4 S HN 0.553 nan 8.310 nan 0.000 0.499 5 M N -0.664 118.838 119.600 -0.164 0.000 2.419 5 M HA 0.148 4.628 4.480 -0.000 0.000 0.264 5 M C 0.724 176.669 176.300 -0.592 0.000 1.082 5 M CA 1.147 56.183 55.300 -0.439 0.000 1.119 5 M CB -0.016 32.176 32.600 -0.680 0.000 1.398 5 M HN 0.432 nan 8.290 nan 0.000 0.453 6 Y N -1.722 118.578 120.300 -0.000 0.000 2.666 6 Y HA 0.198 4.748 4.550 -0.000 0.000 0.260 6 Y C 1.903 177.808 175.900 0.010 0.000 1.089 6 Y CA -0.574 57.529 58.100 0.006 0.000 1.246 6 Y CB 0.090 38.559 38.460 0.016 0.000 1.353 6 Y HN 0.096 nan 8.280 nan 0.000 0.558 7 R N 0.331 120.908 120.500 0.128 0.000 2.189 7 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 7 R C -0.748 175.587 176.300 0.059 0.000 1.092 7 R CA 1.065 57.215 56.100 0.084 0.000 0.989 7 R CB -0.335 29.996 30.300 0.052 0.000 0.876 7 R HN 0.080 nan 8.270 nan 0.000 0.457 8 D N 1.285 121.713 120.400 0.048 0.000 2.253 8 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 8 D C -0.015 176.312 176.300 0.045 0.000 1.049 8 D CA -0.499 53.521 54.000 0.033 0.000 0.929 8 D CB 1.583 42.391 40.800 0.013 0.000 1.176 8 D HN 0.067 nan 8.370 nan 0.000 0.437 9 I N 1.743 122.335 120.570 0.036 0.000 2.243 9 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 9 I C 0.044 176.179 176.117 0.030 0.000 1.140 9 I CA -0.155 61.170 61.300 0.041 0.000 1.289 9 I CB -0.158 37.865 38.000 0.038 0.000 1.498 9 I HN 0.230 nan 8.210 nan 0.000 0.561 10 D N 2.823 123.240 120.400 0.028 0.000 2.571 10 D HA 0.217 4.857 4.640 -0.000 0.000 0.239 10 D C -0.015 176.294 176.300 0.015 0.000 1.267 10 D CA -0.319 53.690 54.000 0.015 0.000 0.823 10 D CB 0.429 41.231 40.800 0.003 0.000 1.056 10 D HN 0.201 nan 8.370 nan 0.000 0.494 11 K N 0.266 120.683 120.400 0.027 0.000 2.508 11 K HA 0.495 4.815 4.320 -0.000 0.000 0.260 11 K C -2.797 173.828 176.600 0.042 0.000 0.949 11 K CA -1.911 54.391 56.287 0.023 0.000 0.834 11 K CB 1.916 34.424 32.500 0.013 0.000 1.365 11 K HN -0.158 nan 8.250 nan 0.000 0.437 12 P HA -0.007 nan 4.420 nan 0.000 0.270 12 P C -1.126 176.237 177.300 0.106 0.000 1.227 12 P CA -0.319 62.821 63.100 0.066 0.000 0.788 12 P CB 0.367 32.106 31.700 0.066 0.000 0.926 13 A N 1.621 124.509 122.820 0.113 0.000 2.454 13 A HA 0.177 4.497 4.320 -0.000 0.000 0.260 13 A C -0.904 176.816 177.584 0.227 0.000 1.106 13 A CA 0.176 52.297 52.037 0.140 0.000 0.780 13 A CB -0.800 18.259 19.000 0.098 0.000 1.044 13 A HN 0.532 nan 8.150 nan 0.000 0.498 14 Y N 3.400 123.744 120.300 0.073 0.000 2.805 14 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 14 Y C 1.100 177.050 175.900 0.085 0.000 1.012 14 Y CA -0.170 57.983 58.100 0.088 0.000 1.262 14 Y CB 1.096 39.613 38.460 0.094 0.000 1.100 14 Y HN 0.731 nan 8.280 nan 0.000 0.559 15 T N -0.509 114.043 114.554 -0.004 0.000 3.009 15 T HA 0.262 4.612 4.350 -0.000 0.000 0.267 15 T C 0.336 174.983 174.700 -0.089 0.000 0.942 15 T CA -0.336 61.733 62.100 -0.052 0.000 0.883 15 T CB 0.066 68.943 68.868 0.015 0.000 1.192 15 T HN 0.208 nan 8.240 nan 0.000 0.524 16 R N 2.917 123.381 120.500 -0.060 0.000 2.413 16 R HA 0.264 4.604 4.340 -0.000 0.000 0.333 16 R C 1.074 177.318 176.300 -0.093 0.000 1.074 16 R CA -0.159 55.935 56.100 -0.010 0.000 0.982 16 R CB -0.179 30.251 30.300 0.216 0.000 0.981 16 R HN 0.461 nan 8.270 nan 0.000 0.452 17 R N 1.962 122.386 120.500 -0.126 0.000 2.237 17 R HA -0.104 4.236 4.340 -0.000 0.000 0.219 17 R C 1.245 177.431 176.300 -0.189 0.000 1.080 17 R CA 0.824 56.841 56.100 -0.137 0.000 0.995 17 R CB 0.267 30.504 30.300 -0.106 0.000 0.875 17 R HN 0.603 nan 8.270 nan 0.000 0.462 18 E N -0.035 119.968 120.200 -0.328 0.000 2.347 18 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 18 E C 0.494 176.717 176.600 -0.628 0.000 1.008 18 E CA 1.042 57.126 56.400 -0.527 0.000 0.852 18 E CB -0.093 29.157 29.700 -0.750 0.000 0.783 18 E HN 0.520 nan 8.360 nan 0.000 0.505 19 Y N 0.302 120.576 120.300 -0.044 0.000 2.588 19 Y HA 0.436 4.986 4.550 -0.000 0.000 0.247 19 Y C 0.589 176.474 175.900 -0.025 0.000 1.157 19 Y CA -0.473 57.612 58.100 -0.025 0.000 1.215 19 Y CB 0.907 39.362 38.460 -0.009 0.000 1.245 19 Y HN -0.148 nan 8.280 nan 0.000 0.534 20 I N 0.989 121.569 120.570 0.017 0.000 2.534 20 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 20 I C -0.342 175.768 176.117 -0.012 0.000 1.077 20 I CA -0.734 60.563 61.300 -0.005 0.000 1.051 20 I CB 2.244 40.141 38.000 -0.172 0.000 1.234 20 I HN -0.018 nan 8.210 nan 0.000 0.425 21 T N 0.657 115.228 114.554 0.029 0.000 2.926 21 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 21 T C 0.734 175.451 174.700 0.028 0.000 1.054 21 T CA -0.082 62.027 62.100 0.016 0.000 1.015 21 T CB 1.845 70.726 68.868 0.022 0.000 1.167 21 T HN 1.101 nan 8.240 nan 0.000 0.526 22 G N 0.867 109.676 108.800 0.015 0.000 2.160 22 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.251 22 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.251 22 G C 0.069 174.975 174.900 0.010 0.000 1.008 22 G CA 0.062 45.173 45.100 0.019 0.000 0.724 22 G HN 1.014 nan 8.290 nan 0.000 0.514 23 I N 1.637 122.202 120.570 -0.008 0.000 2.505 23 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 23 I C -1.143 174.950 176.117 -0.039 0.000 1.104 23 I CA -1.696 59.587 61.300 -0.028 0.000 1.387 23 I CB 0.371 38.341 38.000 -0.049 0.000 1.404 23 I HN -0.056 nan 8.210 nan 0.000 0.528 24 P HA 0.058 nan 4.420 nan 0.000 0.268 24 P C 0.290 177.540 177.300 -0.084 0.000 1.208 24 P CA -0.220 62.855 63.100 -0.042 0.000 0.777 24 P CB 0.441 32.126 31.700 -0.024 0.000 0.875 25 G N 0.641 109.417 108.800 -0.040 0.000 2.503 25 G HA2 0.305 4.265 3.960 -0.000 0.000 0.257 25 G HA3 0.305 4.265 3.960 -0.000 0.000 0.257 25 G C -0.090 174.769 174.900 -0.068 0.000 1.214 25 G CA -0.279 44.798 45.100 -0.039 0.000 0.839 25 G HN 0.513 nan 8.290 nan 0.000 0.559 26 S N -0.525 115.141 115.700 -0.056 0.000 2.576 26 S HA 0.164 4.634 4.470 -0.000 0.000 0.276 26 S C 1.214 175.937 174.600 0.206 0.000 1.339 26 S CA -0.364 57.843 58.200 0.012 0.000 1.039 26 S CB 0.728 63.948 63.200 0.033 0.000 0.902 26 S HN 0.539 nan 8.310 nan 0.000 0.516 27 K N 2.923 123.576 120.400 0.421 0.000 2.374 27 K HA 0.276 4.596 4.320 -0.000 0.000 0.196 27 K C -0.198 176.450 176.600 0.079 0.000 1.023 27 K CA 0.102 56.493 56.287 0.173 0.000 1.103 27 K CB 0.065 32.592 32.500 0.045 0.000 0.848 27 K HN 0.611 nan 8.250 nan 0.000 0.528 28 I N 1.626 122.246 120.570 0.083 0.000 2.494 28 I HA -0.046 4.124 4.170 -0.000 0.000 0.289 28 I C 1.374 177.503 176.117 0.019 0.000 1.106 28 I CA -0.319 60.977 61.300 -0.008 0.000 1.369 28 I CB 1.206 39.152 38.000 -0.089 0.000 1.410 28 I HN 0.129 nan 8.210 nan 0.000 0.523 29 A N 6.185 129.007 122.820 0.003 0.000 1.897 29 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 29 A C 0.800 178.415 177.584 0.052 0.000 1.181 29 A CA 1.222 53.277 52.037 0.031 0.000 0.620 29 A CB 0.001 19.015 19.000 0.022 0.000 0.821 29 A HN 0.793 nan 8.150 nan 0.000 0.443 30 Q N -3.481 116.331 119.800 0.020 0.000 2.418 30 Q HA 0.529 4.869 4.340 -0.000 0.000 0.282 30 Q C -0.823 175.168 176.000 -0.016 0.000 1.044 30 Q CA -0.496 55.348 55.803 0.068 0.000 0.813 30 Q CB 1.574 30.353 28.738 0.068 0.000 1.428 30 Q HN 0.467 nan 8.270 nan 0.000 0.402 31 H N -0.404 118.676 119.070 0.017 0.000 2.750 31 H HA 0.284 4.840 4.556 -0.000 0.000 0.263 31 H C -0.626 174.741 175.328 0.065 0.000 0.964 31 H CA 0.276 56.308 56.048 -0.027 0.000 1.205 31 H CB 0.944 30.639 29.762 -0.111 0.000 1.454 31 H HN 0.120 nan 8.280 nan 0.000 0.503 32 K N 1.079 121.593 120.400 0.189 0.000 2.535 32 K HA 0.415 4.735 4.320 -0.000 0.000 0.253 32 K C -1.058 175.615 176.600 0.121 0.000 0.953 32 K CA -0.285 56.099 56.287 0.161 0.000 0.863 32 K CB 2.357 34.945 32.500 0.148 0.000 1.111 32 K HN -0.016 nan 8.250 nan 0.000 0.431 33 M N 0.496 120.176 119.600 0.133 0.000 2.849 33 M HA 0.540 5.020 4.480 -0.000 0.000 0.299 33 M C 0.758 177.078 176.300 0.034 0.000 1.223 33 M CA 0.017 55.384 55.300 0.111 0.000 0.856 33 M CB 1.753 34.458 32.600 0.175 0.000 1.680 33 M HN 0.826 nan 8.290 nan 0.000 0.506 34 G N 0.650 109.393 108.800 -0.094 0.000 2.525 34 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 34 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 34 G C -0.764 173.940 174.900 -0.327 0.000 1.238 34 G CA -0.611 44.124 45.100 -0.608 0.000 0.926 34 G HN 0.700 nan 8.290 nan 0.000 0.574 35 R N 1.274 121.585 120.500 -0.316 0.000 2.296 35 R HA 0.285 4.625 4.340 -0.000 0.000 0.327 35 R C 1.433 177.706 176.300 -0.045 0.000 1.137 35 R CA 0.298 56.324 56.100 -0.123 0.000 1.020 35 R CB 0.493 30.755 30.300 -0.065 0.000 1.110 35 R HN 0.672 nan 8.270 nan 0.000 0.499 36 K N 1.235 121.619 120.400 -0.026 0.000 2.487 36 K HA -0.048 4.271 4.320 -0.000 0.000 0.192 36 K C 0.818 177.424 176.600 0.010 0.000 1.027 36 K CA 0.583 56.873 56.287 0.006 0.000 1.054 36 K CB 0.405 32.919 32.500 0.023 0.000 0.824 36 K HN 0.438 nan 8.250 nan 0.000 0.510 37 Q N 0.997 120.799 119.800 0.004 0.000 2.389 37 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 37 Q C 0.246 176.251 176.000 0.007 0.000 0.944 37 Q CA 0.522 56.328 55.803 0.004 0.000 0.908 37 Q CB 0.309 29.046 28.738 -0.002 0.000 1.002 37 Q HN 0.232 nan 8.270 nan 0.000 0.493 38 K N 0.974 121.387 120.400 0.020 0.000 2.095 38 K HA 0.121 4.441 4.320 -0.000 0.000 0.252 38 K C -0.902 175.723 176.600 0.042 0.000 0.977 38 K CA -0.567 55.741 56.287 0.035 0.000 0.900 38 K CB 1.050 33.594 32.500 0.074 0.000 1.060 38 K HN -0.153 nan 8.250 nan 0.000 0.449 39 D N 1.429 121.845 120.400 0.027 0.000 2.225 39 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 39 D C 0.589 176.892 176.300 0.004 0.000 1.052 39 D CA -0.116 53.879 54.000 -0.008 0.000 0.909 39 D CB 1.825 42.612 40.800 -0.022 0.000 1.186 39 D HN 0.677 nan 8.370 nan 0.000 0.431 40 A N 1.879 124.582 122.820 -0.195 0.000 2.070 40 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 40 A C 1.404 178.918 177.584 -0.116 0.000 1.159 40 A CA 1.174 52.909 52.037 -0.504 0.000 0.656 40 A CB -0.132 18.076 19.000 -1.319 0.000 0.800 40 A HN 0.494 nan 8.150 nan 0.000 0.453 41 D N 0.528 120.901 120.400 -0.044 0.000 2.264 41 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 41 D C 0.329 176.656 176.300 0.046 0.000 0.966 41 D CA 0.919 54.932 54.000 0.022 0.000 0.864 41 D CB -0.295 40.507 40.800 0.002 0.000 0.933 41 D HN 0.425 nan 8.370 nan 0.000 0.499 42 D N -0.178 120.237 120.400 0.025 0.000 2.352 42 D HA -0.040 4.600 4.640 -0.000 0.000 0.232 42 D C -0.153 175.995 176.300 -0.253 0.000 1.055 42 D CA 0.362 54.290 54.000 -0.120 0.000 0.891 42 D CB 0.025 40.693 40.800 -0.220 0.000 0.897 42 D HN 0.293 nan 8.370 nan 0.000 0.529 43 Y N -0.562 119.763 120.300 0.041 0.000 2.429 43 Y HA 0.279 4.829 4.550 -0.000 0.000 0.342 43 Y C -1.518 174.441 175.900 0.098 0.000 1.004 43 Y CA -2.201 55.953 58.100 0.091 0.000 1.075 43 Y CB 1.655 40.215 38.460 0.166 0.000 1.214 43 Y HN -0.238 nan 8.280 nan 0.000 0.455 44 P HA 0.006 nan 4.420 nan 0.000 0.227 44 P C -0.601 176.794 177.300 0.160 0.000 1.161 44 P CA 0.829 64.017 63.100 0.148 0.000 0.788 44 P CB 0.567 32.327 31.700 0.100 0.000 0.822 45 V N 0.391 120.428 119.914 0.205 0.000 2.540 45 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 45 V C -0.406 175.779 176.094 0.152 0.000 1.035 45 V CA -0.588 61.800 62.300 0.147 0.000 0.873 45 V CB 2.084 33.967 31.823 0.099 0.000 0.992 45 V HN -0.092 nan 8.190 nan 0.000 0.428 46 Q N 4.838 124.696 119.800 0.097 0.000 2.303 46 Q HA 0.649 4.989 4.340 -0.000 0.000 0.267 46 Q C -1.811 174.172 176.000 -0.029 0.000 1.011 46 Q CA -0.424 55.382 55.803 0.004 0.000 0.740 46 Q CB 1.676 30.483 28.738 0.116 0.000 1.250 46 Q HN 0.780 nan 8.270 nan 0.000 0.458 47 I N 2.193 122.723 120.570 -0.067 0.000 2.465 47 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 47 I C -0.441 175.807 176.117 0.219 0.000 1.014 47 I CA -0.692 60.648 61.300 0.065 0.000 1.093 47 I CB 2.282 40.312 38.000 0.050 0.000 1.267 47 I HN 0.487 nan 8.210 nan 0.000 0.431 48 S N 5.474 121.294 115.700 0.199 0.000 2.568 48 S HA 0.600 5.070 4.470 -0.000 0.000 0.302 48 S C -0.798 173.798 174.600 -0.006 0.000 1.082 48 S CA -0.569 57.700 58.200 0.115 0.000 1.009 48 S CB 2.189 65.405 63.200 0.027 0.000 1.069 48 S HN 0.417 nan 8.310 nan 0.000 0.500 49 L N 3.233 124.260 121.223 -0.327 0.000 2.262 49 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 49 L C -1.248 175.540 176.870 -0.136 0.000 1.035 49 L CA -0.092 54.532 54.840 -0.360 0.000 0.820 49 L CB -0.040 41.611 42.059 -0.680 0.000 1.204 49 L HN 0.579 nan 8.230 nan 0.000 0.424 50 I N 5.422 125.953 120.570 -0.066 0.000 2.359 50 I HA 0.307 4.477 4.170 -0.000 0.000 0.294 50 I C -0.215 175.875 176.117 -0.045 0.000 0.987 50 I CA -0.970 60.303 61.300 -0.045 0.000 1.225 50 I CB 1.868 39.854 38.000 -0.024 0.000 1.366 50 I HN 0.232 nan 8.210 nan 0.000 0.466 51 V N 6.544 126.433 119.914 -0.042 0.000 2.614 51 V HA 0.049 4.169 4.120 -0.000 0.000 0.291 51 V C 1.060 177.132 176.094 -0.037 0.000 1.049 51 V CA 0.226 62.502 62.300 -0.039 0.000 1.038 51 V CB 1.136 32.940 31.823 -0.033 0.000 0.980 51 V HN 0.803 nan 8.190 nan 0.000 0.481 52 E N 2.969 123.142 120.200 -0.045 0.000 2.472 52 E HA 0.145 4.495 4.350 -0.000 0.000 0.196 52 E C -0.057 176.526 176.600 -0.029 0.000 1.033 52 E CA 0.216 56.592 56.400 -0.040 0.000 0.886 52 E CB 0.564 30.231 29.700 -0.055 0.000 0.944 52 E HN 0.727 nan 8.360 nan 0.000 0.492 53 E N 0.566 120.751 120.200 -0.025 0.000 2.340 53 E HA 0.249 4.599 4.350 -0.000 0.000 0.273 53 E C -1.031 175.564 176.600 -0.008 0.000 0.891 53 E CA -0.498 55.893 56.400 -0.015 0.000 0.757 53 E CB 2.140 31.831 29.700 -0.016 0.000 1.231 53 E HN -0.161 nan 8.360 nan 0.000 0.439 54 T N 1.630 116.182 114.554 -0.002 0.000 2.870 54 T HA 0.361 4.711 4.350 -0.000 0.000 0.300 54 T C 0.129 174.835 174.700 0.009 0.000 0.989 54 T CA -0.288 61.815 62.100 0.005 0.000 1.139 54 T CB 0.307 69.180 68.868 0.009 0.000 0.920 54 T HN 0.378 nan 8.240 nan 0.000 0.537 55 V N 1.032 120.955 119.914 0.014 0.000 3.187 55 V HA 0.599 4.719 4.120 -0.000 0.000 0.303 55 V C -1.786 174.326 176.094 0.030 0.000 1.529 55 V CA -1.339 60.974 62.300 0.022 0.000 1.042 55 V CB 2.068 33.901 31.823 0.017 0.000 1.089 55 V HN 0.686 nan 8.190 nan 0.000 0.471 56 Q N 0.759 120.585 119.800 0.043 0.000 2.333 56 Q HA 0.751 5.091 4.340 -0.000 0.000 0.267 56 Q C -1.615 174.413 176.000 0.046 0.000 1.012 56 Q CA -0.621 55.213 55.803 0.052 0.000 0.824 56 Q CB 2.711 31.497 28.738 0.080 0.000 1.290 56 Q HN 0.676 nan 8.270 nan 0.000 0.449 57 L N 3.114 124.355 121.223 0.030 0.000 2.345 57 L HA 0.492 4.832 4.340 -0.000 0.000 0.274 57 L C -0.024 176.859 176.870 0.022 0.000 0.999 57 L CA -0.749 54.102 54.840 0.019 0.000 0.849 57 L CB 1.109 43.163 42.059 -0.008 0.000 1.220 57 L HN 0.392 nan 8.230 nan 0.000 0.422 58 R N 2.092 122.607 120.500 0.026 0.000 2.679 58 R HA 0.007 4.347 4.340 -0.000 0.000 0.268 58 R C 1.348 177.666 176.300 0.030 0.000 1.044 58 R CA -0.394 55.727 56.100 0.036 0.000 1.105 58 R CB 0.515 30.810 30.300 -0.008 0.000 0.989 58 R HN 0.654 nan 8.270 nan 0.000 0.447 59 H N 2.034 121.072 119.070 -0.053 0.000 2.460 59 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 59 H C 1.574 176.879 175.328 -0.039 0.000 1.103 59 H CA 1.642 57.660 56.048 -0.050 0.000 1.292 59 H CB -0.445 29.292 29.762 -0.041 0.000 1.376 59 H HN 0.790 nan 8.280 nan 0.000 0.531 60 G N 0.221 108.687 108.800 -0.556 0.000 2.408 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 60 G C 1.887 176.689 174.900 -0.163 0.000 1.150 60 G CA 0.818 45.681 45.100 -0.395 0.000 0.776 60 G HN 0.491 nan 8.290 nan 0.000 0.542 61 S N 0.175 115.814 115.700 -0.102 0.000 2.387 61 S HA 0.030 4.500 4.470 -0.000 0.000 0.226 61 S C 2.306 176.900 174.600 -0.009 0.000 1.026 61 S CA 0.319 58.497 58.200 -0.036 0.000 0.972 61 S CB -0.110 63.084 63.200 -0.010 0.000 0.814 61 S HN 0.130 nan 8.310 nan 0.000 0.477 62 L N 1.741 122.950 121.223 -0.023 0.000 1.989 62 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 62 L C 2.617 179.496 176.870 0.015 0.000 1.071 62 L CA 1.813 56.646 54.840 -0.012 0.000 0.749 62 L CB -1.740 40.264 42.059 -0.090 0.000 0.890 62 L HN 0.287 nan 8.230 nan 0.000 0.431 63 E N 0.248 120.428 120.200 -0.032 0.000 2.097 63 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 63 E C 2.138 178.731 176.600 -0.011 0.000 1.000 63 E CA 1.726 58.109 56.400 -0.028 0.000 0.804 63 E CB -0.118 29.555 29.700 -0.045 0.000 0.740 63 E HN 0.366 nan 8.360 nan 0.000 0.454 64 A N 0.146 122.956 122.820 -0.017 0.000 1.873 64 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 64 A C 2.442 180.021 177.584 -0.008 0.000 1.186 64 A CA 2.480 54.507 52.037 -0.016 0.000 0.616 64 A CB -1.057 17.930 19.000 -0.021 0.000 0.823 64 A HN 0.449 nan 8.150 nan 0.000 0.442 65 S N -0.279 115.437 115.700 0.027 0.000 2.355 65 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 65 S C 2.107 176.670 174.600 -0.063 0.000 1.031 65 S CA 1.208 59.418 58.200 0.017 0.000 0.993 65 S CB -0.560 62.722 63.200 0.137 0.000 0.859 65 S HN 0.565 nan 8.310 nan 0.000 0.453 66 R N 0.526 121.077 120.500 0.085 0.000 2.081 66 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 66 R C 2.349 178.617 176.300 -0.054 0.000 1.131 66 R CA 1.512 57.625 56.100 0.022 0.000 0.960 66 R CB -0.637 29.792 30.300 0.216 0.000 0.856 66 R HN 0.484 nan 8.270 nan 0.000 0.436 67 L N 0.991 122.199 121.223 -0.024 0.000 1.976 67 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 67 L C 2.337 179.179 176.870 -0.046 0.000 1.071 67 L CA 2.499 57.324 54.840 -0.027 0.000 0.746 67 L CB -0.793 41.255 42.059 -0.019 0.000 0.890 67 L HN 0.289 nan 8.230 nan 0.000 0.432 68 S N -1.011 114.653 115.700 -0.060 0.000 2.547 68 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 68 S C 1.762 176.304 174.600 -0.096 0.000 0.980 68 S CA 0.678 58.836 58.200 -0.070 0.000 0.941 68 S CB -0.579 62.574 63.200 -0.079 0.000 0.763 68 S HN 0.512 nan 8.310 nan 0.000 0.532 69 A N 2.509 125.250 122.820 -0.132 0.000 1.881 69 A HA 0.162 4.482 4.320 -0.000 0.000 0.210 69 A C 2.149 179.666 177.584 -0.111 0.000 1.239 69 A CA 0.760 52.702 52.037 -0.158 0.000 0.629 69 A CB -0.988 17.837 19.000 -0.292 0.000 0.906 69 A HN 0.584 nan 8.150 nan 0.000 0.460 70 N N -0.361 118.281 118.700 -0.096 0.000 2.166 70 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 70 N C 2.066 177.549 175.510 -0.045 0.000 1.019 70 N CA 1.215 54.233 53.050 -0.053 0.000 0.856 70 N CB -0.151 38.348 38.487 0.021 0.000 0.993 70 N HN 0.472 nan 8.380 nan 0.000 0.426 71 R N -0.177 120.306 120.500 -0.028 0.000 2.105 71 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 71 R C 2.160 178.442 176.300 -0.029 0.000 1.135 71 R CA 1.789 57.877 56.100 -0.019 0.000 0.967 71 R CB -0.365 29.928 30.300 -0.012 0.000 0.861 71 R HN 0.397 nan 8.270 nan 0.000 0.442 72 H N 0.150 119.141 119.070 -0.132 0.000 2.363 72 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 72 H C 1.900 177.102 175.328 -0.210 0.000 1.074 72 H CA 1.593 57.549 56.048 -0.153 0.000 1.354 72 H CB -0.106 29.561 29.762 -0.157 0.000 1.397 72 H HN 0.147 nan 8.280 nan 0.000 0.516 73 L N -0.131 120.935 121.223 -0.262 0.000 2.265 73 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 73 L C 2.018 178.662 176.870 -0.378 0.000 1.117 73 L CA 0.840 55.391 54.840 -0.481 0.000 0.782 73 L CB -0.218 41.395 42.059 -0.743 0.000 0.914 73 L HN 0.396 nan 8.230 nan 0.000 0.441 74 I N -0.389 120.066 120.570 -0.190 0.000 2.339 74 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 74 I C 2.597 178.635 176.117 -0.132 0.000 1.096 74 I CA 0.872 62.131 61.300 -0.068 0.000 1.408 74 I CB -0.210 37.786 38.000 -0.008 0.000 1.092 74 I HN 0.176 nan 8.210 nan 0.000 0.423 75 K N 0.855 121.145 120.400 -0.184 0.000 2.209 75 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 75 K C 1.662 178.089 176.600 -0.288 0.000 1.048 75 K CA 1.353 57.522 56.287 -0.197 0.000 0.940 75 K CB 0.215 32.607 32.500 -0.179 0.000 0.729 75 K HN 0.205 nan 8.250 nan 0.000 0.451 76 E N -0.159 119.772 120.200 -0.448 0.000 2.431 76 E HA 0.058 4.408 4.350 -0.000 0.000 0.200 76 E C 1.429 177.750 176.600 -0.465 0.000 0.995 76 E CA 0.383 56.434 56.400 -0.582 0.000 0.915 76 E CB 0.614 29.720 29.700 -0.990 0.000 0.930 76 E HN 0.345 nan 8.360 nan 0.000 0.496 77 L N -0.937 120.105 121.223 -0.300 0.000 2.920 77 L HA 0.362 4.702 4.340 -0.000 0.000 0.257 77 L C 0.735 177.596 176.870 -0.016 0.000 1.150 77 L CA 0.112 54.873 54.840 -0.131 0.000 0.959 77 L CB 0.702 42.724 42.059 -0.061 0.000 1.321 77 L HN 0.013 nan 8.230 nan 0.000 0.555 78 G N 1.144 109.921 108.800 -0.038 0.000 2.690 78 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 78 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 78 G C 0.055 174.986 174.900 0.053 0.000 1.277 78 G CA -0.487 44.614 45.100 0.001 0.000 0.799 78 G HN 0.283 nan 8.290 nan 0.000 0.613 79 E N 0.245 120.463 120.200 0.030 0.000 2.510 79 E HA 0.012 4.362 4.350 -0.000 0.000 0.202 79 E C 1.277 177.898 176.600 0.036 0.000 1.072 79 E CA 1.422 57.845 56.400 0.038 0.000 0.883 79 E CB 0.076 29.785 29.700 0.016 0.000 0.818 79 E HN 0.664 nan 8.360 nan 0.000 0.548 80 E N -0.622 119.602 120.200 0.039 0.000 2.862 80 E HA 0.125 4.475 4.350 -0.000 0.000 0.204 80 E C 0.316 176.927 176.600 0.018 0.000 0.966 80 E CA -0.304 56.099 56.400 0.005 0.000 1.257 80 E CB 1.100 30.800 29.700 -0.000 0.000 1.053 80 E HN 0.133 nan 8.360 nan 0.000 0.487 81 G N 1.452 110.319 108.800 0.111 0.000 2.583 81 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.230 81 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.230 81 G C -0.131 174.853 174.900 0.140 0.000 1.249 81 G CA 0.016 45.232 45.100 0.193 0.000 0.857 81 G HN 0.085 nan 8.290 nan 0.000 0.569 82 D N 0.745 121.260 120.400 0.192 0.000 2.508 82 D HA 0.381 5.021 4.640 -0.000 0.000 0.224 82 D C -0.241 176.324 176.300 0.442 0.000 1.171 82 D CA 0.041 54.175 54.000 0.222 0.000 1.006 82 D CB -0.545 40.356 40.800 0.168 0.000 1.073 82 D HN 0.437 nan 8.370 nan 0.000 0.513 83 Y N -0.784 119.655 120.300 0.232 0.000 2.750 83 Y HA 0.506 5.056 4.550 -0.000 0.000 0.335 83 Y C -1.944 173.906 175.900 -0.084 0.000 1.252 83 Y CA -1.447 56.647 58.100 -0.011 0.000 1.064 83 Y CB 0.871 39.312 38.460 -0.032 0.000 1.321 83 Y HN 0.067 nan 8.280 nan 0.000 0.451 84 K N 2.237 122.597 120.400 -0.065 0.000 2.571 84 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 84 K C -2.109 174.657 176.600 0.277 0.000 0.956 84 K CA -0.852 55.439 56.287 0.008 0.000 0.822 84 K CB 2.452 34.920 32.500 -0.054 0.000 1.286 84 K HN 0.999 nan 8.250 nan 0.000 0.439 85 M N 2.086 121.870 119.600 0.306 0.000 2.535 85 M HA 0.447 4.927 4.480 -0.000 0.000 0.314 85 M C -1.495 174.976 176.300 0.284 0.000 1.153 85 M CA -0.106 55.365 55.300 0.285 0.000 0.924 85 M CB 2.667 35.422 32.600 0.259 0.000 1.710 85 M HN 0.796 nan 8.290 nan 0.000 0.451 86 T N 4.415 119.151 114.554 0.302 0.000 2.861 86 T HA 0.498 4.848 4.350 -0.000 0.000 0.287 86 T C -1.391 173.454 174.700 0.242 0.000 1.003 86 T CA -0.599 61.662 62.100 0.269 0.000 0.977 86 T CB 1.581 70.613 68.868 0.274 0.000 0.996 86 T HN 0.606 nan 8.240 nan 0.000 0.448 87 L N 4.571 125.871 121.223 0.129 0.000 2.272 87 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 87 L C 1.396 178.215 176.870 -0.085 0.000 1.045 87 L CA -0.474 54.265 54.840 -0.169 0.000 0.842 87 L CB 0.309 42.175 42.059 -0.321 0.000 1.224 87 L HN 0.633 nan 8.230 nan 0.000 0.430 88 R N 1.768 122.225 120.500 -0.072 0.000 2.313 88 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 88 R C -0.281 176.084 176.300 0.108 0.000 0.958 88 R CA 0.033 56.177 56.100 0.075 0.000 1.047 88 R CB -0.152 30.200 30.300 0.087 0.000 0.955 88 R HN 0.328 nan 8.270 nan 0.000 0.481 89 K N 1.251 121.608 120.400 -0.071 0.000 2.156 89 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 89 K C -0.995 175.528 176.600 -0.130 0.000 0.950 89 K CA -0.744 55.549 56.287 0.010 0.000 0.849 89 K CB 1.217 33.674 32.500 -0.072 0.000 1.100 89 K HN -0.126 nan 8.250 nan 0.000 0.434 90 F N 2.064 121.968 119.950 -0.077 0.000 2.551 90 F HA 0.321 4.848 4.527 -0.000 0.000 0.316 90 F C -1.849 173.722 175.800 -0.382 0.000 1.089 90 F CA -2.454 55.419 58.000 -0.212 0.000 0.915 90 F CB 1.769 40.508 39.000 -0.435 0.000 1.186 90 F HN 0.256 nan 8.300 nan 0.000 0.456 91 P HA 0.113 nan 4.420 nan 0.000 0.268 91 P C 0.011 177.225 177.300 -0.143 0.000 1.541 91 P CA 0.149 63.189 63.100 -0.099 0.000 1.093 91 P CB 0.152 31.833 31.700 -0.030 0.000 1.551 92 H N 0.667 119.777 119.070 0.066 0.000 2.497 92 H HA 0.034 4.590 4.556 -0.000 0.000 0.282 92 H C 0.873 176.211 175.328 0.017 0.000 1.003 92 H CA 0.506 56.572 56.048 0.031 0.000 1.307 92 H CB 0.249 30.029 29.762 0.030 0.000 1.437 92 H HN 0.383 nan 8.280 nan 0.000 0.544 93 Q N 1.941 121.826 119.800 0.142 0.000 2.296 93 Q HA 0.185 4.525 4.340 -0.000 0.000 0.263 93 Q C -0.794 175.259 176.000 0.088 0.000 1.026 93 Q CA -0.141 55.735 55.803 0.122 0.000 0.912 93 Q CB 0.546 29.355 28.738 0.120 0.000 1.198 93 Q HN -0.050 nan 8.270 nan 0.000 0.407 94 V N 6.434 126.417 119.914 0.116 0.000 2.530 94 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 94 V C 0.188 176.411 176.094 0.216 0.000 1.048 94 V CA -0.308 62.061 62.300 0.114 0.000 0.997 94 V CB 0.603 32.443 31.823 0.029 0.000 0.987 94 V HN 0.723 nan 8.190 nan 0.000 0.477 95 L N 5.884 127.140 121.223 0.056 0.000 2.331 95 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 95 L C 0.176 177.050 176.870 0.007 0.000 1.022 95 L CA -0.699 54.124 54.840 -0.028 0.000 0.812 95 L CB 1.642 43.463 42.059 -0.397 0.000 1.257 95 L HN 0.599 nan 8.230 nan 0.000 0.435 96 R N 0.754 121.287 120.500 0.054 0.000 2.960 96 R HA 0.722 5.062 4.340 -0.000 0.000 0.249 96 R C -1.191 175.187 176.300 0.129 0.000 1.192 96 R CA -0.944 55.162 56.100 0.009 0.000 1.035 96 R CB 2.118 32.288 30.300 -0.216 0.000 1.234 96 R HN 0.586 nan 8.270 nan 0.000 0.493 97 E N 0.768 120.991 120.200 0.038 0.000 2.343 97 E HA 0.089 4.439 4.350 -0.000 0.000 0.286 97 E C -1.668 174.927 176.600 -0.010 0.000 0.915 97 E CA -0.608 55.825 56.400 0.056 0.000 0.784 97 E CB 1.400 31.174 29.700 0.124 0.000 1.251 97 E HN 0.460 nan 8.360 nan 0.000 0.407 98 N N 4.392 123.074 118.700 -0.030 0.000 2.605 98 N HA 0.099 4.839 4.740 -0.000 0.000 0.258 98 N C -0.968 174.540 175.510 -0.003 0.000 1.156 98 N CA -0.032 53.003 53.050 -0.025 0.000 1.008 98 N CB 0.223 38.691 38.487 -0.032 0.000 1.354 98 N HN 0.446 nan 8.380 nan 0.000 0.509 112 G N 1.549 110.355 108.800 0.010 0.000 3.374 112 G HA2 0.212 4.172 3.960 -0.000 0.000 0.200 112 G HA3 0.212 4.172 3.960 -0.000 0.000 0.200 112 G C 0.922 175.827 174.900 0.008 0.000 1.801 112 G CA -0.138 44.966 45.100 0.007 0.000 0.842 112 G HN 0.358 nan 8.290 nan 0.000 0.688 113 M N 0.914 120.518 119.600 0.007 0.000 2.561 113 M HA 0.271 4.751 4.480 -0.000 0.000 0.238 113 M C 1.114 177.424 176.300 0.017 0.000 1.131 113 M CA -0.214 55.091 55.300 0.009 0.000 1.046 113 M CB -0.722 31.881 32.600 0.005 0.000 1.532 113 M HN 0.320 nan 8.290 nan 0.000 0.497 114 R N 0.951 121.462 120.500 0.018 0.000 2.491 114 R HA 0.348 4.688 4.340 -0.000 0.000 0.283 114 R C 0.432 176.752 176.300 0.032 0.000 1.072 114 R CA 0.678 56.791 56.100 0.022 0.000 1.048 114 R CB 0.457 30.768 30.300 0.018 0.000 0.983 114 R HN 0.290 nan 8.270 nan 0.000 0.450 115 A N 3.051 125.895 122.820 0.039 0.000 2.415 115 A HA -0.250 4.070 4.320 -0.000 0.000 0.292 115 A C 1.110 178.741 177.584 0.079 0.000 1.452 115 A CA 1.063 53.134 52.037 0.058 0.000 0.750 115 A CB -1.721 17.309 19.000 0.050 0.000 1.099 115 A HN 1.006 nan 8.150 nan 0.000 0.391 116 A N -0.108 122.758 122.820 0.077 0.000 2.119 116 A HA 0.332 4.652 4.320 -0.000 0.000 0.216 116 A C 0.707 178.343 177.584 0.086 0.000 1.152 116 A CA 0.627 52.703 52.037 0.065 0.000 0.708 116 A CB -0.187 18.834 19.000 0.035 0.000 0.805 116 A HN 1.630 nan 8.150 nan 0.000 0.460 117 F N 1.713 121.659 119.950 -0.006 0.000 2.548 117 F HA 0.266 4.793 4.527 -0.000 0.000 0.403 117 F C 1.226 177.030 175.800 0.005 0.000 1.004 117 F CA 0.142 58.135 58.000 -0.011 0.000 1.177 117 F CB 0.009 39.005 39.000 -0.008 0.000 0.974 117 F HN 0.173 nan 8.300 nan 0.000 0.541 118 G N 5.931 114.469 108.800 -0.438 0.000 2.606 118 G HA2 0.264 4.224 3.960 -0.000 0.000 0.252 118 G HA3 0.264 4.224 3.960 -0.000 0.000 0.252 118 G C -0.767 174.040 174.900 -0.156 0.000 1.206 118 G CA -0.841 44.115 45.100 -0.239 0.000 0.861 118 G HN 0.880 nan 8.290 nan 0.000 0.561 119 K N -0.293 120.093 120.400 -0.025 0.000 2.126 119 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 119 K C -0.272 176.348 176.600 0.032 0.000 1.007 119 K CA -0.746 55.566 56.287 0.041 0.000 0.928 119 K CB 1.311 33.842 32.500 0.053 0.000 1.013 119 K HN 0.276 nan 8.250 nan 0.000 0.473 120 I N 2.773 123.387 120.570 0.073 0.000 2.471 120 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 120 I C 0.838 176.979 176.117 0.040 0.000 1.079 120 I CA -0.282 61.062 61.300 0.073 0.000 1.398 120 I CB 1.199 39.258 38.000 0.098 0.000 1.403 120 I HN 0.672 nan 8.210 nan 0.000 0.530 121 V N 2.296 122.220 119.914 0.017 0.000 3.548 121 V HA 0.693 4.813 4.120 -0.000 0.000 0.279 121 V C 0.537 176.618 176.094 -0.021 0.000 1.446 121 V CA 0.479 62.782 62.300 0.005 0.000 1.023 121 V CB -0.018 31.817 31.823 0.021 0.000 0.820 121 V HN 0.878 nan 8.190 nan 0.000 0.438 122 G N 0.393 109.156 108.800 -0.061 0.000 2.341 122 G HA2 0.559 4.519 3.960 -0.000 0.000 0.299 122 G HA3 0.559 4.519 3.960 -0.000 0.000 0.299 122 G C -0.814 174.009 174.900 -0.129 0.000 1.274 122 G CA 0.312 45.368 45.100 -0.073 0.000 0.853 122 G HN 0.921 nan 8.290 nan 0.000 0.493 123 T N -2.846 111.619 114.554 -0.148 0.000 2.900 123 T HA 0.957 5.307 4.350 -0.000 0.000 0.303 123 T C -0.465 174.236 174.700 0.001 0.000 1.142 123 T CA 0.150 62.180 62.100 -0.117 0.000 1.007 123 T CB 1.731 70.468 68.868 -0.218 0.000 1.156 123 T HN 2.364 nan 8.240 nan 0.000 0.490 124 A N 0.664 123.486 122.820 0.004 0.000 2.606 124 A HA 0.963 5.283 4.320 -0.000 0.000 0.293 124 A C -0.825 176.776 177.584 0.029 0.000 1.082 124 A CA -0.738 51.318 52.037 0.030 0.000 0.685 124 A CB 1.253 20.269 19.000 0.026 0.000 1.284 124 A HN 1.749 nan 8.150 nan 0.000 0.408 125 A N 0.970 123.803 122.820 0.022 0.000 2.304 125 A HA 0.706 5.026 4.320 -0.000 0.000 0.323 125 A C -0.044 177.563 177.584 0.038 0.000 1.195 125 A CA -0.593 51.459 52.037 0.026 0.000 0.826 125 A CB 0.504 19.498 19.000 -0.009 0.000 1.184 125 A HN 0.727 nan 8.150 nan 0.000 0.496 126 R N 1.377 121.915 120.500 0.063 0.000 2.234 126 R HA 0.458 4.798 4.340 -0.000 0.000 0.324 126 R C -1.174 175.150 176.300 0.039 0.000 1.054 126 R CA -0.196 55.936 56.100 0.054 0.000 0.912 126 R CB 1.134 31.474 30.300 0.068 0.000 1.030 126 R HN 0.440 nan 8.270 nan 0.000 0.455 127 V N 4.382 124.308 119.914 0.021 0.000 2.407 127 V HA 0.146 4.266 4.120 -0.000 0.000 0.291 127 V C -0.119 175.979 176.094 0.007 0.000 1.018 127 V CA -0.990 61.313 62.300 0.006 0.000 0.842 127 V CB 1.636 33.448 31.823 -0.018 0.000 0.996 127 V HN 0.621 nan 8.190 nan 0.000 0.426 128 Q N 2.566 122.372 119.800 0.009 0.000 2.340 128 Q HA 0.538 4.878 4.340 -0.000 0.000 0.249 128 Q C 0.438 176.437 176.000 -0.001 0.000 0.957 128 Q CA -0.174 55.634 55.803 0.008 0.000 0.882 128 Q CB 1.577 30.322 28.738 0.012 0.000 1.235 128 Q HN 0.896 nan 8.270 nan 0.000 0.439 129 A N 0.604 123.423 122.820 -0.002 0.000 2.531 129 A HA 0.413 4.733 4.320 -0.000 0.000 0.236 129 A C 1.206 178.786 177.584 -0.007 0.000 1.062 129 A CA 0.868 52.900 52.037 -0.008 0.000 0.760 129 A CB -0.357 18.638 19.000 -0.008 0.000 0.995 129 A HN 0.995 nan 8.150 nan 0.000 0.501 130 G N 1.095 109.888 108.800 -0.012 0.000 2.217 130 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 130 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 130 G C 0.123 175.019 174.900 -0.007 0.000 0.990 130 G CA 0.485 45.581 45.100 -0.008 0.000 0.627 130 G HN 0.872 nan 8.290 nan 0.000 0.522 131 E N 0.583 120.777 120.200 -0.010 0.000 2.349 131 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 131 E C 0.210 176.796 176.600 -0.025 0.000 1.088 131 E CA -0.324 56.070 56.400 -0.010 0.000 0.899 131 E CB 0.420 30.115 29.700 -0.008 0.000 1.044 131 E HN 0.522 nan 8.360 nan 0.000 0.420 132 Q N 1.658 121.445 119.800 -0.022 0.000 2.296 132 Q HA 0.126 4.466 4.340 -0.000 0.000 0.257 132 Q C 0.251 176.202 176.000 -0.082 0.000 0.942 132 Q CA -0.258 55.522 55.803 -0.039 0.000 0.939 132 Q CB 1.330 30.063 28.738 -0.009 0.000 1.198 132 Q HN 0.409 nan 8.270 nan 0.000 0.429 133 L N 2.605 123.743 121.223 -0.141 0.000 2.130 133 L HA 0.280 4.620 4.340 -0.000 0.000 0.200 133 L C -0.457 176.143 176.870 -0.449 0.000 1.075 133 L CA 1.511 56.171 54.840 -0.299 0.000 0.768 133 L CB 0.446 42.309 42.059 -0.326 0.000 0.933 133 L HN 0.493 nan 8.230 nan 0.000 0.451 134 F N -1.078 118.752 119.950 -0.199 0.000 2.538 134 F HA 0.586 5.113 4.527 -0.000 0.000 0.325 134 F C -0.092 175.624 175.800 -0.139 0.000 1.066 134 F CA -0.696 57.196 58.000 -0.179 0.000 0.946 134 F CB 1.977 40.787 39.000 -0.316 0.000 1.199 134 F HN -0.395 nan 8.300 nan 0.000 0.473 135 T N 1.517 116.199 114.554 0.213 0.000 3.071 135 T HA 0.697 5.047 4.350 -0.000 0.000 0.311 135 T C -1.061 173.611 174.700 -0.048 0.000 1.042 135 T CA -0.644 61.491 62.100 0.058 0.000 1.028 135 T CB 1.512 70.348 68.868 -0.054 0.000 1.068 135 T HN 0.760 nan 8.240 nan 0.000 0.451 136 A N 2.721 125.452 122.820 -0.149 0.000 2.350 136 A HA 0.950 5.270 4.320 -0.000 0.000 0.318 136 A C -1.856 175.334 177.584 -0.657 0.000 1.132 136 A CA -0.740 51.139 52.037 -0.263 0.000 0.811 136 A CB 1.107 20.012 19.000 -0.159 0.000 1.313 136 A HN 0.807 nan 8.150 nan 0.000 0.454 137 Y N -0.395 119.831 120.300 -0.123 0.000 2.354 137 Y HA 0.518 5.068 4.550 -0.000 0.000 0.330 137 Y C 0.319 175.949 175.900 -0.450 0.000 1.011 137 Y CA -0.716 57.225 58.100 -0.264 0.000 1.099 137 Y CB 1.824 40.042 38.460 -0.403 0.000 1.179 137 Y HN 1.045 nan 8.280 nan 0.000 0.442 138 C N 0.211 119.529 119.300 0.029 0.000 3.336 138 C HA 0.658 5.118 4.460 -0.000 0.000 0.352 138 C C -1.018 174.204 174.990 0.388 0.000 1.567 138 C CA -1.049 58.093 59.018 0.208 0.000 1.328 138 C CB 1.563 29.357 27.740 0.089 0.000 1.922 138 C HN 0.767 nan 8.230 nan 0.000 0.439 139 N N 0.486 119.370 118.700 0.308 0.000 2.489 139 N HA 0.354 5.094 4.740 -0.000 0.000 0.284 139 N C 1.210 176.792 175.510 0.120 0.000 1.158 139 N CA -0.466 52.706 53.050 0.203 0.000 0.965 139 N CB 1.635 40.215 38.487 0.155 0.000 1.195 139 N HN 0.634 nan 8.380 nan 0.000 0.506 140 V N 1.161 121.126 119.914 0.085 0.000 2.636 140 V HA -0.254 3.866 4.120 -0.000 0.000 0.258 140 V C 1.920 178.032 176.094 0.031 0.000 1.092 140 V CA 1.708 64.038 62.300 0.050 0.000 1.110 140 V CB -0.629 31.216 31.823 0.038 0.000 0.685 140 V HN 0.623 nan 8.190 nan 0.000 0.481 141 E N 0.295 120.522 120.200 0.045 0.000 2.015 141 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 141 E C 1.249 177.861 176.600 0.021 0.000 0.991 141 E CA 1.314 57.734 56.400 0.033 0.000 0.802 141 E CB -0.214 29.521 29.700 0.059 0.000 0.759 141 E HN 0.625 nan 8.360 nan 0.000 0.447 142 D N 0.562 121.007 120.400 0.075 0.000 2.400 142 D HA 0.071 4.711 4.640 -0.000 0.000 0.243 142 D C 1.025 177.322 176.300 -0.005 0.000 1.184 142 D CA 0.126 54.189 54.000 0.105 0.000 0.853 142 D CB 0.345 41.236 40.800 0.151 0.000 0.944 142 D HN 0.118 nan 8.370 nan 0.000 0.501 143 A N 0.778 123.571 122.820 -0.046 0.000 1.930 143 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 143 A C 2.044 179.557 177.584 -0.119 0.000 1.175 143 A CA 0.907 52.904 52.037 -0.068 0.000 0.627 143 A CB 0.063 19.039 19.000 -0.040 0.000 0.815 143 A HN 0.006 nan 8.150 nan 0.000 0.443 144 E N -0.471 119.625 120.200 -0.175 0.000 2.299 144 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 144 E C 1.585 178.075 176.600 -0.184 0.000 0.998 144 E CA 0.589 56.872 56.400 -0.195 0.000 0.851 144 E CB -0.386 29.174 29.700 -0.234 0.000 0.795 144 E HN 0.697 nan 8.360 nan 0.000 0.492 145 H N 0.005 119.022 119.070 -0.087 0.000 2.428 145 H HA -0.017 4.539 4.556 -0.000 0.000 0.296 145 H C 2.170 177.409 175.328 -0.147 0.000 1.062 145 H CA 0.852 56.850 56.048 -0.083 0.000 1.350 145 H CB -0.153 29.521 29.762 -0.146 0.000 1.403 145 H HN 0.029 nan 8.280 nan 0.000 0.533 146 V N 1.015 120.836 119.914 -0.156 0.000 2.649 146 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 146 V C 1.909 177.664 176.094 -0.565 0.000 1.054 146 V CA 1.312 63.352 62.300 -0.433 0.000 1.073 146 V CB -0.137 31.398 31.823 -0.482 0.000 0.699 146 V HN 0.198 nan 8.190 nan 0.000 0.463 147 K N -0.177 120.040 120.400 -0.307 0.000 2.211 147 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 147 K C 2.048 178.565 176.600 -0.139 0.000 1.050 147 K CA 1.577 57.756 56.287 -0.180 0.000 0.945 147 K CB -0.002 32.450 32.500 -0.081 0.000 0.732 147 K HN 0.462 nan 8.250 nan 0.000 0.451 148 E N 0.833 120.941 120.200 -0.152 0.000 2.170 148 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 148 E C 1.659 178.066 176.600 -0.321 0.000 0.981 148 E CA 0.941 57.222 56.400 -0.199 0.000 0.830 148 E CB 0.012 29.637 29.700 -0.125 0.000 0.775 148 E HN 0.243 nan 8.360 nan 0.000 0.470 149 A N -0.107 122.566 122.820 -0.245 0.000 1.969 149 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 149 A C 2.116 179.622 177.584 -0.130 0.000 1.169 149 A CA 1.020 52.923 52.037 -0.224 0.000 0.635 149 A CB -0.840 18.038 19.000 -0.202 0.000 0.810 149 A HN 0.408 nan 8.150 nan 0.000 0.445 150 F N -0.978 118.813 119.950 -0.264 0.000 2.206 150 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 150 F C 2.656 178.192 175.800 -0.441 0.000 1.090 150 F CA 0.818 58.660 58.000 -0.262 0.000 1.323 150 F CB -0.091 38.843 39.000 -0.110 0.000 1.028 150 F HN 0.190 nan 8.300 nan 0.000 0.492 151 R N 1.148 121.452 120.500 -0.328 0.000 2.105 151 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 151 R C 2.202 177.955 176.300 -0.911 0.000 1.135 151 R CA 1.344 56.916 56.100 -0.880 0.000 0.967 151 R CB -0.165 29.883 30.300 -0.420 0.000 0.861 151 R HN 0.257 nan 8.270 nan 0.000 0.442 152 R N -0.459 119.749 120.500 -0.486 0.000 2.090 152 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 152 R C 2.298 178.434 176.300 -0.272 0.000 1.110 152 R CA 1.146 57.039 56.100 -0.345 0.000 0.973 152 R CB -0.237 29.893 30.300 -0.284 0.000 0.869 152 R HN 0.213 nan 8.270 nan 0.000 0.440 153 A N 1.463 124.132 122.820 -0.252 0.000 1.898 153 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 153 A C 1.912 179.480 177.584 -0.028 0.000 1.181 153 A CA 1.225 53.167 52.037 -0.159 0.000 0.620 153 A CB -0.670 18.171 19.000 -0.265 0.000 0.819 153 A HN 0.547 nan 8.150 nan 0.000 0.442 154 Y N -0.654 119.631 120.300 -0.025 0.000 2.632 154 Y HA 0.148 4.698 4.550 -0.000 0.000 0.301 154 Y C 1.305 177.200 175.900 -0.009 0.000 1.172 154 Y CA 0.121 58.216 58.100 -0.009 0.000 1.328 154 Y CB -1.059 37.392 38.460 -0.015 0.000 1.016 154 Y HN 0.234 nan 8.280 nan 0.000 0.529 155 N N 0.967 119.760 118.700 0.155 0.000 2.412 155 N HA -0.002 4.738 4.740 -0.000 0.000 0.184 155 N C 0.466 176.017 175.510 0.068 0.000 1.101 155 N CA 0.378 53.507 53.050 0.131 0.000 0.881 155 N CB 0.122 38.609 38.487 0.001 0.000 0.969 155 N HN 0.528 nan 8.380 nan 0.000 0.459 156 K N 0.648 121.082 120.400 0.056 0.000 2.478 156 K HA 0.278 4.598 4.320 -0.000 0.000 0.205 156 K C -0.013 176.617 176.600 0.051 0.000 1.033 156 K CA 0.025 56.334 56.287 0.036 0.000 1.091 156 K CB 0.785 33.291 32.500 0.009 0.000 0.844 156 K HN 0.175 nan 8.250 nan 0.000 0.507 157 I N -4.066 116.548 120.570 0.073 0.000 2.686 157 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 157 I C 0.929 177.077 176.117 0.051 0.000 1.114 157 I CA -0.917 60.420 61.300 0.061 0.000 1.038 157 I CB 2.014 40.059 38.000 0.075 0.000 1.238 157 I HN -0.234 nan 8.210 nan 0.000 0.420 158 T N 2.578 117.153 114.554 0.035 0.000 2.564 158 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 158 T C -1.064 173.642 174.700 0.011 0.000 1.100 158 T CA 2.068 64.183 62.100 0.024 0.000 1.171 158 T CB -1.638 67.243 68.868 0.022 0.000 0.863 158 T HN 0.693 nan 8.240 nan 0.000 0.430 159 P HA 0.317 nan 4.420 nan 0.000 0.274 159 P C -0.543 176.725 177.300 -0.053 0.000 1.256 159 P CA -0.142 62.945 63.100 -0.022 0.000 0.795 159 P CB 0.649 32.337 31.700 -0.021 0.000 1.038 160 S N -0.555 115.092 115.700 -0.089 0.000 2.617 160 S HA 0.411 4.881 4.470 -0.000 0.000 0.269 160 S C 0.041 174.532 174.600 -0.182 0.000 1.292 160 S CA -0.249 57.847 58.200 -0.172 0.000 1.010 160 S CB 0.131 63.242 63.200 -0.147 0.000 0.944 160 S HN 0.543 nan 8.310 nan 0.000 0.536 161 C N 0.996 120.112 119.300 -0.306 0.000 3.080 161 C HA 0.612 5.072 4.460 -0.000 0.000 0.307 161 C C -0.294 174.583 174.990 -0.187 0.000 1.311 161 C CA -1.050 57.848 59.018 -0.200 0.000 1.533 161 C CB 1.603 29.273 27.740 -0.117 0.000 1.970 161 C HN 0.822 nan 8.230 nan 0.000 0.467 162 R N 0.921 121.373 120.500 -0.079 0.000 2.514 162 R HA 0.641 4.981 4.340 -0.000 0.000 0.301 162 R C -1.184 175.134 176.300 0.030 0.000 0.962 162 R CA -0.391 55.691 56.100 -0.030 0.000 0.882 162 R CB 1.231 31.520 30.300 -0.018 0.000 1.143 162 R HN 0.609 nan 8.270 nan 0.000 0.452 163 I N 2.552 123.176 120.570 0.090 0.000 2.313 163 I HA 0.076 4.246 4.170 -0.000 0.000 0.286 163 I C -0.075 176.116 176.117 0.124 0.000 1.091 163 I CA -0.200 61.203 61.300 0.170 0.000 1.216 163 I CB 0.532 38.684 38.000 0.255 0.000 1.434 163 I HN 0.436 nan 8.210 nan 0.000 0.487 164 D N 4.499 124.957 120.400 0.097 0.000 2.225 164 D HA 0.115 4.755 4.640 -0.000 0.000 0.248 164 D C -0.473 175.877 176.300 0.083 0.000 1.096 164 D CA 0.004 54.047 54.000 0.071 0.000 0.863 164 D CB 1.826 42.653 40.800 0.045 0.000 1.156 164 D HN 0.291 nan 8.370 nan 0.000 0.450 165 S N 2.559 118.297 115.700 0.063 0.000 2.422 165 S HA 0.347 4.817 4.470 -0.000 0.000 0.308 165 S C 0.465 175.095 174.600 0.049 0.000 1.097 165 S CA -0.544 57.689 58.200 0.055 0.000 1.099 165 S CB 0.848 64.073 63.200 0.043 0.000 0.976 165 S HN 0.441 nan 8.310 nan 0.000 0.471 166 S N 5.285 121.016 115.700 0.052 0.000 2.371 166 S HA 0.308 4.778 4.470 -0.000 0.000 0.159 166 S C -2.317 172.321 174.600 0.064 0.000 1.281 166 S CA -0.460 57.775 58.200 0.058 0.000 2.161 166 S CB -0.999 62.240 63.200 0.066 0.000 0.406 166 S HN 0.575 nan 8.310 nan 0.000 0.374 167 P HA 0.322 nan 4.420 nan 0.000 0.257 167 P C -1.415 175.929 177.300 0.074 0.000 1.189 167 P CA 0.703 63.853 63.100 0.083 0.000 0.780 167 P CB 0.126 31.893 31.700 0.111 0.000 0.772 168 A N 3.677 126.531 122.820 0.057 0.000 1.897 168 A HA 0.456 4.776 4.320 -0.000 0.000 0.285 168 A C 0.612 178.218 177.584 0.036 0.000 1.261 168 A CA -0.218 51.848 52.037 0.048 0.000 0.936 168 A CB -0.302 18.724 19.000 0.043 0.000 1.240 168 A HN 0.458 nan 8.150 nan 0.000 0.434 169 G N 0.401 109.222 108.800 0.034 0.000 3.609 169 G HA2 0.250 4.210 3.960 -0.000 0.000 0.280 169 G HA3 0.250 4.210 3.960 -0.000 0.000 0.280 169 G C 0.081 174.994 174.900 0.022 0.000 1.155 169 G CA -0.149 44.967 45.100 0.027 0.000 0.876 169 G HN 0.679 nan 8.290 nan 0.000 0.535 170 N N 1.162 119.875 118.700 0.022 0.000 3.271 170 N HA 0.456 5.196 4.740 -0.000 0.000 0.303 170 N C 0.504 176.021 175.510 0.011 0.000 1.415 170 N CA -0.449 52.611 53.050 0.017 0.000 1.159 170 N CB 1.094 39.593 38.487 0.019 0.000 1.432 170 N HN 0.278 nan 8.380 nan 0.000 0.521 171 A N 0.000 122.826 122.820 0.011 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.041 52.037 0.007 0.000 0.836 171 A CB 0.000 19.006 19.000 0.009 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486