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 1nvv_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 T N 1.394 115.859 114.554 -0.148 0.000 2.884 2 T HA 0.337 4.686 4.350 -0.002 0.000 0.298 2 T C -0.636 173.834 174.700 -0.383 0.000 0.998 2 T CA -0.193 61.731 62.100 -0.293 0.000 1.124 2 T CB 0.747 69.376 68.868 -0.399 0.000 0.931 2 T HN 0.594 nan 8.240 nan 0.000 0.531 3 E N 2.163 122.127 120.200 -0.393 0.000 2.171 3 E HA 0.330 4.679 4.350 -0.002 0.000 0.271 3 E C -1.443 174.922 176.600 -0.390 0.000 0.916 3 E CA -0.763 55.462 56.400 -0.292 0.000 0.774 3 E CB 0.761 30.379 29.700 -0.136 0.000 1.128 3 E HN 0.556 nan 8.360 nan 0.000 0.403 4 Y N 2.794 123.082 120.300 -0.021 0.000 2.331 4 Y HA 0.301 4.850 4.550 -0.002 0.000 0.338 4 Y C 0.006 175.888 175.900 -0.030 0.000 0.992 4 Y CA -0.777 57.308 58.100 -0.025 0.000 1.121 4 Y CB 1.510 39.960 38.460 -0.016 0.000 1.184 4 Y HN 0.287 nan 8.280 nan 0.000 0.469 5 K N 5.302 125.755 120.400 0.089 0.000 2.263 5 K HA 0.453 4.772 4.320 -0.002 0.000 0.282 5 K C -1.162 175.413 176.600 -0.043 0.000 1.089 5 K CA -0.178 56.117 56.287 0.013 0.000 0.907 5 K CB 0.484 32.970 32.500 -0.022 0.000 1.148 5 K HN 0.565 nan 8.250 nan 0.000 0.470 6 L N 3.282 124.494 121.223 -0.019 0.000 2.322 6 L HA 0.498 4.837 4.340 -0.002 0.000 0.281 6 L C -0.376 176.446 176.870 -0.080 0.000 1.014 6 L CA -1.289 53.514 54.840 -0.061 0.000 0.815 6 L CB 1.667 43.788 42.059 0.103 0.000 1.247 6 L HN 0.180 nan 8.230 nan 0.000 0.421 7 V N 3.617 123.397 119.914 -0.222 0.000 2.459 7 V HA 0.359 4.478 4.120 -0.002 0.000 0.295 7 V C 0.030 176.129 176.094 0.009 0.000 1.029 7 V CA -0.682 61.554 62.300 -0.107 0.000 0.874 7 V CB 2.212 33.963 31.823 -0.120 0.000 0.985 7 V HN 0.440 nan 8.190 nan 0.000 0.438 8 V N 6.088 126.029 119.914 0.045 0.000 2.350 8 V HA 0.507 4.626 4.120 -0.002 0.000 0.276 8 V C 0.034 176.135 176.094 0.012 0.000 1.028 8 V CA -0.415 61.907 62.300 0.037 0.000 0.860 8 V CB 1.349 33.208 31.823 0.060 0.000 0.990 8 V HN 0.739 nan 8.190 nan 0.000 0.453 9 V N 2.313 122.220 119.914 -0.012 0.000 2.815 9 V HA 1.159 5.277 4.120 -0.002 0.000 0.314 9 V C 0.117 176.017 176.094 -0.324 0.000 1.064 9 V CA 0.022 62.239 62.300 -0.137 0.000 0.952 9 V CB 1.545 33.310 31.823 -0.097 0.000 1.020 9 V HN 1.311 nan 8.190 nan 0.000 0.439 10 G N 0.855 109.291 108.800 -0.607 0.000 2.339 10 G HA2 0.642 4.601 3.960 -0.002 0.000 0.302 10 G HA3 0.642 4.601 3.960 -0.002 0.000 0.302 10 G C -0.486 174.243 174.900 -0.286 0.000 1.425 10 G CA -0.238 44.497 45.100 -0.608 0.000 0.899 10 G HN 1.872 nan 8.290 nan 0.000 0.619 11 A N -0.584 122.249 122.820 0.022 0.000 2.448 11 A HA 0.679 4.997 4.320 -0.002 0.000 0.239 11 A C 1.303 178.949 177.584 0.104 0.000 1.080 11 A CA 0.903 53.049 52.037 0.182 0.000 0.779 11 A CB 0.040 19.180 19.000 0.232 0.000 1.026 11 A HN 2.294 nan 8.150 nan 0.000 0.499 12 G N -0.982 107.884 108.800 0.110 0.000 2.491 12 G HA2 0.520 4.479 3.960 -0.002 0.000 0.242 12 G HA3 0.520 4.479 3.960 -0.002 0.000 0.242 12 G C 1.140 176.084 174.900 0.074 0.000 1.266 12 G CA 0.405 45.554 45.100 0.081 0.000 0.844 12 G HN 2.328 nan 8.290 nan 0.000 0.571 13 G N -0.753 108.082 108.800 0.059 0.000 2.136 13 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.242 13 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.242 13 G C 0.923 175.855 174.900 0.052 0.000 0.989 13 G CA 0.892 46.024 45.100 0.053 0.000 0.682 13 G HN 2.017 nan 8.290 nan 0.000 0.522 14 V N -2.849 117.095 119.914 0.050 0.000 3.621 14 V HA 0.642 4.761 4.120 -0.002 0.000 0.285 14 V C 1.733 177.832 176.094 0.008 0.000 1.346 14 V CA 1.105 63.430 62.300 0.042 0.000 1.104 14 V CB 0.072 31.934 31.823 0.066 0.000 0.913 14 V HN 2.188 nan 8.190 nan 0.000 0.432 15 G N 0.988 109.795 108.800 0.011 0.000 2.130 15 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 15 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 15 G C 0.613 175.516 174.900 0.004 0.000 0.999 15 G CA 0.479 45.581 45.100 0.002 0.000 0.686 15 G HN 0.503 nan 8.290 nan 0.000 0.515 16 K N 0.233 120.640 120.400 0.010 0.000 2.063 16 K HA -0.062 4.257 4.320 -0.002 0.000 0.208 16 K C 2.681 179.307 176.600 0.044 0.000 1.048 16 K CA 1.564 57.862 56.287 0.019 0.000 0.928 16 K CB -0.239 32.266 32.500 0.008 0.000 0.713 16 K HN 0.348 nan 8.250 nan 0.000 0.442 17 S N 0.568 116.291 115.700 0.038 0.000 2.368 17 S HA -0.130 4.339 4.470 -0.002 0.000 0.225 17 S C 2.069 176.691 174.600 0.037 0.000 1.030 17 S CA 1.193 59.421 58.200 0.047 0.000 0.999 17 S CB -0.168 63.061 63.200 0.048 0.000 0.844 17 S HN 0.383 nan 8.310 nan 0.000 0.459 18 A N 1.358 124.191 122.820 0.022 0.000 1.933 18 A HA 0.047 4.366 4.320 -0.002 0.000 0.218 18 A C 2.192 179.784 177.584 0.013 0.000 1.175 18 A CA 1.342 53.379 52.037 0.001 0.000 0.628 18 A CB -0.770 18.226 19.000 -0.007 0.000 0.814 18 A HN 0.567 nan 8.150 nan 0.000 0.444 19 L N -0.770 120.483 121.223 0.050 0.000 1.989 19 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 19 L C 2.853 179.828 176.870 0.175 0.000 1.071 19 L CA 1.944 56.860 54.840 0.127 0.000 0.749 19 L CB -0.967 41.181 42.059 0.149 0.000 0.890 19 L HN 0.357 nan 8.230 nan 0.000 0.431 20 T N 0.074 114.719 114.554 0.151 0.000 2.746 20 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 20 T C 1.895 176.561 174.700 -0.058 0.000 1.039 20 T CA 1.391 63.521 62.100 0.050 0.000 1.142 20 T CB -0.229 68.684 68.868 0.076 0.000 0.866 20 T HN 0.186 nan 8.240 nan 0.000 0.444 21 I N 0.926 121.463 120.570 -0.055 0.000 2.179 21 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 21 I C 2.870 178.877 176.117 -0.184 0.000 1.088 21 I CA 1.063 62.256 61.300 -0.178 0.000 1.357 21 I CB -0.357 37.507 38.000 -0.228 0.000 1.051 21 I HN 0.146 nan 8.210 nan 0.000 0.409 22 Q N 0.175 119.929 119.800 -0.076 0.000 2.135 22 Q HA -0.210 4.128 4.340 -0.002 0.000 0.204 22 Q C 2.241 178.274 176.000 0.056 0.000 0.981 22 Q CA 1.524 57.343 55.803 0.027 0.000 0.856 22 Q CB -0.540 28.199 28.738 0.002 0.000 0.902 22 Q HN 0.448 nan 8.270 nan 0.000 0.425 23 L N -0.079 121.103 121.223 -0.068 0.000 2.072 23 L HA -0.105 4.234 4.340 -0.002 0.000 0.205 23 L C 1.901 178.678 176.870 -0.155 0.000 1.079 23 L CA 1.336 56.083 54.840 -0.155 0.000 0.752 23 L CB -0.256 41.511 42.059 -0.488 0.000 0.906 23 L HN 0.056 nan 8.230 nan 0.000 0.436 24 I N -0.327 120.126 120.570 -0.196 0.000 2.385 24 I HA -0.069 4.100 4.170 -0.002 0.000 0.244 24 I C 1.332 177.302 176.117 -0.245 0.000 1.089 24 I CA 0.515 61.704 61.300 -0.186 0.000 1.410 24 I CB -1.451 36.461 38.000 -0.146 0.000 1.117 24 I HN 0.463 nan 8.210 nan 0.000 0.429 25 Q N 2.507 122.105 119.800 -0.337 0.000 2.469 25 Q HA -0.102 4.237 4.340 -0.002 0.000 0.279 25 Q C 0.214 175.843 176.000 -0.617 0.000 1.097 25 Q CA 0.142 55.688 55.803 -0.429 0.000 0.951 25 Q CB 0.328 28.690 28.738 -0.627 0.000 1.297 25 Q HN 0.238 nan 8.270 nan 0.000 0.465 26 N N 0.653 119.101 118.700 -0.420 0.000 2.458 26 N HA -0.015 4.724 4.740 -0.002 0.000 0.270 26 N C -0.050 175.143 175.510 -0.529 0.000 1.102 26 N CA -0.014 52.806 53.050 -0.384 0.000 0.967 26 N CB 0.541 38.943 38.487 -0.141 0.000 1.078 26 N HN 0.603 nan 8.380 nan 0.000 0.471 27 H N 3.499 122.301 119.070 -0.446 0.000 2.551 27 H HA 0.055 4.610 4.556 -0.002 0.000 0.266 27 H C -0.090 174.694 175.328 -0.906 0.000 0.977 27 H CA 0.585 56.174 56.048 -0.765 0.000 1.163 27 H CB 0.282 29.403 29.762 -1.068 0.000 1.381 27 H HN 0.489 nan 8.280 nan 0.000 0.581 28 F N 0.564 120.541 119.950 0.046 0.000 2.879 28 F HA 0.351 4.877 4.527 -0.002 0.000 0.354 28 F C -0.136 175.671 175.800 0.011 0.000 1.291 28 F CA -0.382 57.637 58.000 0.031 0.000 1.238 28 F CB 0.859 39.878 39.000 0.031 0.000 1.005 28 F HN -0.255 nan 8.300 nan 0.000 0.508 29 V N 0.044 120.002 119.914 0.072 0.000 2.841 29 V HA 0.182 4.300 4.120 -0.002 0.000 0.310 29 V C 0.342 176.458 176.094 0.036 0.000 1.090 29 V CA -0.775 61.558 62.300 0.054 0.000 0.930 29 V CB 2.287 34.128 31.823 0.030 0.000 1.014 29 V HN 0.149 nan 8.190 nan 0.000 0.425 30 D N 1.818 122.242 120.400 0.041 0.000 2.144 30 D HA -0.048 4.591 4.640 -0.002 0.000 0.199 30 D C 0.456 176.778 176.300 0.038 0.000 0.984 30 D CA 1.387 55.408 54.000 0.035 0.000 0.834 30 D CB 0.620 41.439 40.800 0.032 0.000 0.955 30 D HN 0.684 nan 8.370 nan 0.000 0.465 31 E N -0.738 119.487 120.200 0.042 0.000 2.238 31 E HA 0.302 4.651 4.350 -0.002 0.000 0.267 31 E C -1.166 175.496 176.600 0.103 0.000 0.887 31 E CA -0.762 55.672 56.400 0.057 0.000 0.769 31 E CB 2.353 32.069 29.700 0.028 0.000 1.187 31 E HN -0.042 nan 8.360 nan 0.000 0.416 32 Y N 2.123 122.399 120.300 -0.040 0.000 2.350 32 Y HA 0.305 4.854 4.550 -0.002 0.000 0.338 32 Y C -1.348 174.526 175.900 -0.045 0.000 0.961 32 Y CA -1.079 56.988 58.100 -0.054 0.000 1.100 32 Y CB 1.355 39.779 38.460 -0.060 0.000 1.179 32 Y HN 0.387 nan 8.280 nan 0.000 0.454 33 D N 8.863 128.948 120.400 -0.524 0.000 2.446 33 D HA 0.298 4.937 4.640 -0.002 0.000 0.251 33 D C -2.087 173.812 176.300 -0.669 0.000 1.137 33 D CA -2.139 51.553 54.000 -0.513 0.000 0.890 33 D CB 1.969 42.627 40.800 -0.236 0.000 1.071 33 D HN 0.411 nan 8.370 nan 0.000 0.528 34 P HA -0.054 nan 4.420 nan 0.000 0.230 34 P C 0.865 178.031 177.300 -0.222 0.000 1.158 34 P CA 0.476 63.272 63.100 -0.506 0.000 0.769 34 P CB 0.246 31.749 31.700 -0.327 0.000 0.807 35 T N 0.065 114.501 114.554 -0.196 0.000 3.215 35 T HA 0.079 4.428 4.350 -0.002 0.000 0.254 35 T C 0.903 175.551 174.700 -0.086 0.000 1.149 35 T CA 0.388 62.430 62.100 -0.096 0.000 1.042 35 T CB -0.281 68.538 68.868 -0.081 0.000 0.966 35 T HN -0.013 nan 8.240 nan 0.000 0.534 36 I N 1.667 122.154 120.570 -0.138 0.000 2.460 36 I HA 0.321 4.490 4.170 -0.002 0.000 0.298 36 I C 0.615 176.636 176.117 -0.159 0.000 0.989 36 I CA -1.483 59.743 61.300 -0.122 0.000 1.173 36 I CB 1.296 39.217 38.000 -0.131 0.000 1.338 36 I HN 0.132 nan 8.210 nan 0.000 0.456 37 E N 3.854 123.992 120.200 -0.102 0.000 2.436 37 E HA -0.063 4.286 4.350 -0.002 0.000 0.262 37 E C -0.133 176.320 176.600 -0.244 0.000 1.063 37 E CA 0.347 56.684 56.400 -0.105 0.000 0.944 37 E CB 0.278 29.967 29.700 -0.018 0.000 0.950 37 E HN 0.468 nan 8.360 nan 0.000 0.444 38 D N 0.269 120.474 120.400 -0.326 0.000 3.076 38 D HA -0.154 4.485 4.640 -0.002 0.000 0.218 38 D C 0.317 176.316 176.300 -0.501 0.000 1.156 38 D CA 1.284 55.091 54.000 -0.321 0.000 0.921 38 D CB -1.296 39.419 40.800 -0.141 0.000 1.113 38 D HN 0.472 nan 8.370 nan 0.000 0.418 39 S N -0.775 114.370 115.700 -0.926 0.000 2.754 39 S HA 0.070 4.539 4.470 -0.002 0.000 0.223 39 S C 1.052 175.327 174.600 -0.541 0.000 0.951 39 S CA -0.030 57.809 58.200 -0.603 0.000 0.954 39 S CB -0.371 62.563 63.200 -0.444 0.000 0.780 39 S HN 0.444 nan 8.310 nan 0.000 0.509 40 Y N -0.721 119.572 120.300 -0.012 0.000 2.476 40 Y HA 0.510 5.058 4.550 -0.002 0.000 0.261 40 Y C 0.762 176.640 175.900 -0.038 0.000 1.077 40 Y CA -1.128 56.956 58.100 -0.026 0.000 1.240 40 Y CB 0.098 38.545 38.460 -0.021 0.000 1.317 40 Y HN 0.033 nan 8.280 nan 0.000 0.540 41 R N 1.948 122.466 120.500 0.030 0.000 2.598 41 R HA 0.651 4.990 4.340 -0.002 0.000 0.279 41 R C -0.916 175.366 176.300 -0.029 0.000 0.984 41 R CA -0.905 55.207 56.100 0.021 0.000 0.999 41 R CB 1.732 32.047 30.300 0.025 0.000 1.114 41 R HN 0.035 nan 8.270 nan 0.000 0.493 42 K N 0.967 121.356 120.400 -0.019 0.000 2.592 42 K HA 0.058 4.377 4.320 -0.002 0.000 0.265 42 K C -1.533 175.064 176.600 -0.005 0.000 1.006 42 K CA -0.188 56.083 56.287 -0.026 0.000 0.907 42 K CB 1.273 33.744 32.500 -0.049 0.000 1.309 42 K HN 0.526 nan 8.250 nan 0.000 0.452 43 Q N 3.609 123.407 119.800 -0.003 0.000 2.288 43 Q HA 0.557 4.896 4.340 -0.002 0.000 0.258 43 Q C -0.565 175.441 176.000 0.010 0.000 0.957 43 Q CA -0.557 55.248 55.803 0.003 0.000 0.919 43 Q CB 0.913 29.651 28.738 -0.002 0.000 1.185 43 Q HN 0.525 nan 8.270 nan 0.000 0.408 44 V N 0.651 120.566 119.914 0.002 0.000 3.181 44 V HA 0.720 4.839 4.120 -0.002 0.000 0.308 44 V C -1.097 174.965 176.094 -0.054 0.000 1.214 44 V CA -0.954 61.340 62.300 -0.010 0.000 1.053 44 V CB 2.110 33.925 31.823 -0.014 0.000 1.069 44 V HN 0.457 nan 8.190 nan 0.000 0.441 45 V N 2.668 122.542 119.914 -0.067 0.000 2.384 45 V HA 0.572 4.691 4.120 -0.002 0.000 0.287 45 V C -0.355 175.637 176.094 -0.170 0.000 1.020 45 V CA -0.200 62.054 62.300 -0.076 0.000 0.850 45 V CB 1.168 32.980 31.823 -0.019 0.000 0.987 45 V HN 0.740 nan 8.190 nan 0.000 0.436 46 I N 4.024 124.476 120.570 -0.196 0.000 2.410 46 I HA 0.435 4.603 4.170 -0.002 0.000 0.286 46 I C -0.356 175.699 176.117 -0.104 0.000 1.009 46 I CA -0.508 60.638 61.300 -0.256 0.000 1.111 46 I CB 1.662 39.424 38.000 -0.396 0.000 1.262 46 I HN 0.591 nan 8.210 nan 0.000 0.443 47 D N 5.451 125.821 120.400 -0.050 0.000 2.689 47 D HA -0.187 4.452 4.640 -0.002 0.000 0.237 47 D C 1.171 177.466 176.300 -0.009 0.000 1.148 47 D CA 1.548 55.540 54.000 -0.013 0.000 0.656 47 D CB -0.938 39.856 40.800 -0.011 0.000 1.050 47 D HN 1.145 nan 8.370 nan 0.000 0.426 48 G N -0.041 108.754 108.800 -0.009 0.000 2.189 48 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.267 48 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.267 48 G C 0.148 175.045 174.900 -0.005 0.000 0.975 48 G CA 0.752 45.851 45.100 -0.003 0.000 0.644 48 G HN 0.590 nan 8.290 nan 0.000 0.537 49 E N 0.838 121.031 120.200 -0.011 0.000 2.133 49 E HA 0.494 4.843 4.350 -0.002 0.000 0.274 49 E C -0.303 176.294 176.600 -0.005 0.000 0.930 49 E CA -0.382 56.019 56.400 0.001 0.000 0.770 49 E CB 0.727 30.439 29.700 0.019 0.000 1.104 49 E HN 0.090 nan 8.360 nan 0.000 0.403 50 T N 3.762 118.316 114.554 -0.000 0.000 2.794 50 T HA 0.282 4.630 4.350 -0.002 0.000 0.296 50 T C -0.191 174.515 174.700 0.010 0.000 0.949 50 T CA -0.355 61.743 62.100 -0.003 0.000 1.101 50 T CB -0.269 68.596 68.868 -0.005 0.000 0.905 50 T HN 0.589 nan 8.240 nan 0.000 0.516 51 C N 3.239 122.551 119.300 0.019 0.000 3.236 51 C HA 0.867 5.326 4.460 -0.002 0.000 0.312 51 C C -1.072 173.936 174.990 0.031 0.000 1.374 51 C CA -1.364 57.679 59.018 0.042 0.000 1.455 51 C CB 0.410 28.275 27.740 0.207 0.000 1.834 51 C HN 0.729 nan 8.230 nan 0.000 0.460 52 L N 1.604 122.831 121.223 0.006 0.000 2.287 52 L HA 0.746 5.085 4.340 -0.002 0.000 0.287 52 L C -0.955 175.948 176.870 0.055 0.000 1.022 52 L CA -0.478 54.368 54.840 0.010 0.000 0.814 52 L CB 1.074 43.119 42.059 -0.023 0.000 1.217 52 L HN 0.725 nan 8.230 nan 0.000 0.420 53 L N 4.712 125.973 121.223 0.064 0.000 2.275 53 L HA 0.435 4.773 4.340 -0.002 0.000 0.288 53 L C -0.490 176.408 176.870 0.046 0.000 1.046 53 L CA -0.015 54.874 54.840 0.081 0.000 0.805 53 L CB 1.122 43.207 42.059 0.044 0.000 1.193 53 L HN 0.550 nan 8.230 nan 0.000 0.426 54 D N 4.166 124.601 120.400 0.058 0.000 2.453 54 D HA 0.285 4.923 4.640 -0.002 0.000 0.238 54 D C -0.768 175.560 176.300 0.047 0.000 1.088 54 D CA -0.406 53.627 54.000 0.054 0.000 0.854 54 D CB 0.748 41.570 40.800 0.036 0.000 1.076 54 D HN 0.107 nan 8.370 nan 0.000 0.533 55 I N 5.069 125.672 120.570 0.055 0.000 2.301 55 I HA 0.186 4.355 4.170 -0.002 0.000 0.292 55 I C 0.181 176.318 176.117 0.034 0.000 1.046 55 I CA -0.585 60.744 61.300 0.049 0.000 1.282 55 I CB 0.816 38.829 38.000 0.021 0.000 1.409 55 I HN 0.369 nan 8.210 nan 0.000 0.484 56 L N 5.909 127.130 121.223 -0.003 0.000 2.302 56 L HA 0.339 4.678 4.340 -0.002 0.000 0.285 56 L C -0.236 176.599 176.870 -0.057 0.000 1.090 56 L CA -0.255 54.551 54.840 -0.056 0.000 0.866 56 L CB 0.079 42.106 42.059 -0.052 0.000 1.244 56 L HN 0.514 nan 8.230 nan 0.000 0.435 57 D N 1.732 122.094 120.400 -0.063 0.000 2.481 57 D HA 0.280 4.919 4.640 -0.002 0.000 0.246 57 D C 0.474 176.698 176.300 -0.127 0.000 1.109 57 D CA -0.447 53.522 54.000 -0.052 0.000 0.845 57 D CB 1.616 42.433 40.800 0.027 0.000 1.160 57 D HN 0.429 nan 8.370 nan 0.000 0.534 58 T N 1.230 115.669 114.554 -0.192 0.000 3.308 58 T HA 0.576 4.925 4.350 -0.002 0.000 0.270 58 T C 0.617 175.260 174.700 -0.096 0.000 0.992 58 T CA -0.547 61.402 62.100 -0.252 0.000 0.931 58 T CB 0.177 68.685 68.868 -0.600 0.000 1.142 58 T HN 0.440 nan 8.240 nan 0.000 0.525 59 A N 0.339 123.138 122.820 -0.035 0.000 2.531 59 A HA 0.543 4.862 4.320 -0.002 0.000 0.236 59 A C 1.706 179.310 177.584 0.034 0.000 1.062 59 A CA 0.505 52.548 52.037 0.011 0.000 0.760 59 A CB -0.903 18.112 19.000 0.025 0.000 0.995 59 A HN 1.684 nan 8.150 nan 0.000 0.501 60 G N 0.875 109.710 108.800 0.057 0.000 2.213 60 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.236 60 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.236 60 G C 0.544 175.519 174.900 0.125 0.000 0.991 60 G CA 0.646 45.793 45.100 0.078 0.000 0.629 60 G HN 0.816 nan 8.290 nan 0.000 0.517 61 Q N -0.225 119.660 119.800 0.141 0.000 2.198 61 Q HA 0.310 4.649 4.340 -0.002 0.000 0.209 61 Q C 1.621 177.795 176.000 0.291 0.000 0.848 61 Q CA 0.182 56.150 55.803 0.275 0.000 0.974 61 Q CB 0.341 29.204 28.738 0.207 0.000 1.115 61 Q HN 0.553 nan 8.270 nan 0.000 0.494 62 E N 1.218 121.527 120.200 0.182 0.000 2.171 62 E HA -0.213 4.136 4.350 -0.002 0.000 0.197 62 E C 1.430 178.125 176.600 0.159 0.000 0.997 62 E CA 1.013 57.514 56.400 0.170 0.000 0.810 62 E CB 0.126 29.905 29.700 0.133 0.000 0.738 62 E HN 0.256 nan 8.360 nan 0.000 0.467 63 E N -0.249 120.014 120.200 0.104 0.000 2.265 63 E HA -0.141 4.207 4.350 -0.002 0.000 0.196 63 E C 0.135 176.720 176.600 -0.025 0.000 0.996 63 E CA 0.625 57.026 56.400 0.000 0.000 0.832 63 E CB -0.180 29.459 29.700 -0.103 0.000 0.756 63 E HN 0.465 nan 8.360 nan 0.000 0.491 64 Y N 1.793 122.145 120.300 0.087 0.000 2.724 64 Y HA -0.014 4.535 4.550 -0.002 0.000 0.354 64 Y C 1.734 177.690 175.900 0.093 0.000 1.270 64 Y CA -0.061 58.091 58.100 0.086 0.000 1.902 64 Y CB -0.389 38.138 38.460 0.113 0.000 1.981 64 Y HN -0.020 nan 8.280 nan 0.000 0.428 65 S N -0.409 115.392 115.700 0.168 0.000 2.419 65 S HA -0.230 4.238 4.470 -0.002 0.000 0.233 65 S C 2.111 176.778 174.600 0.111 0.000 1.016 65 S CA 0.826 59.106 58.200 0.134 0.000 0.974 65 S CB -0.137 63.108 63.200 0.076 0.000 0.786 65 S HN 0.558 nan 8.310 nan 0.000 0.492 66 A N 1.105 123.985 122.820 0.101 0.000 2.167 66 A HA 0.373 4.691 4.320 -0.002 0.000 0.214 66 A C 2.063 179.673 177.584 0.042 0.000 1.151 66 A CA 0.618 52.692 52.037 0.061 0.000 0.735 66 A CB -0.604 18.425 19.000 0.048 0.000 0.802 66 A HN 0.588 nan 8.150 nan 0.000 0.467 67 M N -1.739 117.901 119.600 0.066 0.000 2.556 67 M HA 0.089 4.568 4.480 -0.002 0.000 0.245 67 M C 1.969 178.257 176.300 -0.019 0.000 1.128 67 M CA 0.290 55.554 55.300 -0.062 0.000 1.069 67 M CB 0.023 32.540 32.600 -0.138 0.000 1.469 67 M HN 0.351 nan 8.290 nan 0.000 0.494 68 R N 1.373 121.948 120.500 0.126 0.000 2.080 68 R HA -0.172 4.167 4.340 -0.002 0.000 0.236 68 R C 1.488 177.873 176.300 0.140 0.000 1.137 68 R CA 2.099 58.317 56.100 0.197 0.000 0.943 68 R CB -0.230 30.178 30.300 0.180 0.000 0.846 68 R HN 0.256 nan 8.270 nan 0.000 0.431 69 D N -0.136 120.304 120.400 0.066 0.000 2.116 69 D HA -0.248 4.390 4.640 -0.002 0.000 0.193 69 D C 1.757 178.083 176.300 0.043 0.000 0.998 69 D CA 1.425 55.452 54.000 0.045 0.000 0.836 69 D CB -0.362 40.445 40.800 0.011 0.000 0.951 69 D HN 0.427 nan 8.370 nan 0.000 0.449 70 Q N -0.678 119.110 119.800 -0.020 0.000 2.084 70 Q HA -0.202 4.136 4.340 -0.002 0.000 0.202 70 Q C 2.021 178.031 176.000 0.016 0.000 0.978 70 Q CA 1.159 56.927 55.803 -0.058 0.000 0.844 70 Q CB -0.140 28.490 28.738 -0.181 0.000 0.898 70 Q HN 0.303 nan 8.270 nan 0.000 0.426 71 Y N 0.066 120.392 120.300 0.043 0.000 2.274 71 Y HA -0.152 4.397 4.550 -0.003 0.000 0.290 71 Y C 2.147 178.105 175.900 0.096 0.000 1.145 71 Y CA 1.184 59.313 58.100 0.049 0.000 1.203 71 Y CB -0.188 38.301 38.460 0.049 0.000 0.984 71 Y HN 0.194 nan 8.280 nan 0.000 0.533 72 M N -1.192 118.585 119.600 0.296 0.000 2.287 72 M HA -0.084 4.395 4.480 -0.002 0.000 0.266 72 M C 2.267 178.764 176.300 0.330 0.000 1.079 72 M CA 1.050 56.560 55.300 0.351 0.000 1.146 72 M CB -0.242 32.518 32.600 0.267 0.000 1.374 72 M HN 0.003 nan 8.290 nan 0.000 0.435 73 R N -0.002 120.615 120.500 0.195 0.000 2.170 73 R HA -0.171 4.168 4.340 -0.002 0.000 0.242 73 R C 2.089 178.475 176.300 0.144 0.000 1.145 73 R CA 1.805 57.995 56.100 0.151 0.000 0.984 73 R CB -0.275 30.074 30.300 0.081 0.000 0.869 73 R HN 0.246 nan 8.270 nan 0.000 0.455 74 T N -0.876 113.753 114.554 0.124 0.000 3.055 74 T HA 0.105 4.453 4.350 -0.002 0.000 0.265 74 T C 0.675 175.398 174.700 0.038 0.000 1.111 74 T CA 0.589 62.732 62.100 0.072 0.000 1.118 74 T CB -0.144 68.758 68.868 0.056 0.000 0.909 74 T HN 0.436 nan 8.240 nan 0.000 0.501 75 G N 0.163 108.982 108.800 0.031 0.000 2.467 75 G HA2 0.336 4.294 3.960 -0.002 0.000 0.257 75 G HA3 0.336 4.294 3.960 -0.002 0.000 0.257 75 G C 0.245 175.038 174.900 -0.179 0.000 1.227 75 G CA -0.412 44.564 45.100 -0.206 0.000 0.835 75 G HN 0.502 nan 8.290 nan 0.000 0.556 76 E N 0.431 120.502 120.200 -0.216 0.000 2.340 76 E HA 0.203 4.552 4.350 -0.002 0.000 0.198 76 E C 1.198 177.735 176.600 -0.105 0.000 0.961 76 E CA 0.382 56.736 56.400 -0.076 0.000 0.905 76 E CB 0.776 30.480 29.700 0.006 0.000 0.884 76 E HN 0.534 nan 8.360 nan 0.000 0.491 77 G N 0.279 108.876 108.800 -0.338 0.000 2.619 77 G HA2 0.567 4.525 3.960 -0.002 0.000 0.296 77 G HA3 0.567 4.525 3.960 -0.002 0.000 0.296 77 G C -1.499 173.047 174.900 -0.590 0.000 1.334 77 G CA -0.642 44.329 45.100 -0.215 0.000 0.934 77 G HN -0.053 nan 8.290 nan 0.000 0.476 78 F N -0.233 119.737 119.950 0.033 0.000 2.556 78 F HA 0.547 5.073 4.527 -0.002 0.000 0.314 78 F C -0.474 175.322 175.800 -0.007 0.000 1.106 78 F CA -0.955 57.057 58.000 0.020 0.000 0.911 78 F CB 2.489 41.503 39.000 0.023 0.000 1.190 78 F HN 0.197 nan 8.300 nan 0.000 0.448 79 L N 3.213 124.490 121.223 0.090 0.000 2.262 79 L HA 0.441 4.780 4.340 -0.002 0.000 0.288 79 L C -0.873 176.020 176.870 0.038 0.000 1.035 79 L CA -0.287 54.544 54.840 -0.016 0.000 0.820 79 L CB 0.739 42.684 42.059 -0.190 0.000 1.204 79 L HN 0.702 nan 8.230 nan 0.000 0.424 80 C N 4.713 124.062 119.300 0.081 0.000 2.200 80 C HA 0.546 5.005 4.460 -0.002 0.000 0.328 80 C C 0.391 175.463 174.990 0.137 0.000 1.148 80 C CA -1.026 58.050 59.018 0.096 0.000 1.624 80 C CB -0.258 27.574 27.740 0.154 0.000 2.167 80 C HN 0.478 nan 8.230 nan 0.000 0.484 81 V N 4.762 124.713 119.914 0.063 0.000 2.532 81 V HA 0.731 4.849 4.120 -0.002 0.000 0.295 81 V C -0.163 176.052 176.094 0.201 0.000 1.041 81 V CA -0.397 61.942 62.300 0.065 0.000 0.926 81 V CB 1.234 33.034 31.823 -0.038 0.000 0.992 81 V HN 0.761 nan 8.190 nan 0.000 0.457 82 F N 1.293 121.310 119.950 0.111 0.000 2.643 82 F HA 0.952 5.479 4.527 -0.001 0.000 0.314 82 F C -0.281 175.589 175.800 0.118 0.000 1.096 82 F CA -1.411 56.679 58.000 0.150 0.000 0.953 82 F CB 1.484 40.648 39.000 0.274 0.000 1.345 82 F HN 0.599 nan 8.300 nan 0.000 0.468 83 A N 2.274 125.247 122.820 0.255 0.000 2.276 83 A HA 0.558 4.877 4.320 -0.002 0.000 0.316 83 A C 0.902 178.610 177.584 0.206 0.000 1.229 83 A CA -0.557 51.533 52.037 0.089 0.000 0.851 83 A CB 0.158 19.219 19.000 0.102 0.000 1.165 83 A HN 1.161 nan 8.150 nan 0.000 0.513 84 I N 0.536 121.131 120.570 0.042 0.000 2.916 84 I HA -0.115 4.054 4.170 -0.002 0.000 0.267 84 I C 1.018 177.194 176.117 0.097 0.000 1.263 84 I CA 1.608 62.983 61.300 0.125 0.000 1.471 84 I CB -0.338 37.680 38.000 0.031 0.000 1.089 84 I HN 0.600 nan 8.210 nan 0.000 0.468 85 N N 0.531 119.279 118.700 0.080 0.000 2.238 85 N HA 0.035 4.773 4.740 -0.002 0.000 0.222 85 N C -0.270 175.288 175.510 0.080 0.000 1.133 85 N CA -0.180 52.906 53.050 0.060 0.000 0.854 85 N CB -0.310 38.199 38.487 0.038 0.000 1.041 85 N HN 0.374 nan 8.380 nan 0.000 0.510 86 N N 0.301 119.078 118.700 0.128 0.000 2.664 86 N HA 0.141 4.880 4.740 -0.002 0.000 0.257 86 N C -0.302 175.315 175.510 0.178 0.000 1.108 86 N CA 0.002 53.136 53.050 0.139 0.000 0.822 86 N CB 1.174 39.749 38.487 0.146 0.000 1.199 86 N HN -0.085 nan 8.380 nan 0.000 0.529 87 T N 1.408 116.042 114.554 0.133 0.000 2.803 87 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 87 T C 1.781 176.588 174.700 0.179 0.000 1.052 87 T CA 0.988 63.181 62.100 0.155 0.000 1.136 87 T CB 0.188 69.117 68.868 0.103 0.000 0.864 87 T HN 0.321 nan 8.240 nan 0.000 0.467 88 K N 1.710 122.193 120.400 0.138 0.000 2.026 88 K HA -0.079 4.239 4.320 -0.002 0.000 0.208 88 K C 2.708 179.398 176.600 0.151 0.000 1.048 88 K CA 1.858 58.216 56.287 0.117 0.000 0.929 88 K CB -0.839 31.719 32.500 0.097 0.000 0.713 88 K HN 0.504 nan 8.250 nan 0.000 0.439 89 S N -0.013 115.809 115.700 0.203 0.000 2.400 89 S HA -0.156 4.313 4.470 -0.002 0.000 0.232 89 S C 2.075 176.848 174.600 0.289 0.000 1.025 89 S CA 1.027 59.385 58.200 0.263 0.000 0.993 89 S CB -0.656 62.720 63.200 0.293 0.000 0.808 89 S HN 0.317 nan 8.310 nan 0.000 0.478 90 F N 2.794 122.765 119.950 0.035 0.000 2.146 90 F HA 0.106 4.632 4.527 -0.002 0.000 0.298 90 F C 2.219 177.938 175.800 -0.134 0.000 1.096 90 F CA 1.536 59.377 58.000 -0.265 0.000 1.275 90 F CB -0.551 38.191 39.000 -0.430 0.000 1.008 90 F HN 0.247 nan 8.300 nan 0.000 0.480 91 E N -0.390 119.742 120.200 -0.113 0.000 2.268 91 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 91 E C 1.436 177.985 176.600 -0.086 0.000 0.995 91 E CA 1.033 57.328 56.400 -0.176 0.000 0.836 91 E CB -0.207 29.468 29.700 -0.042 0.000 0.763 91 E HN 0.422 nan 8.360 nan 0.000 0.491 92 D N 0.644 121.051 120.400 0.011 0.000 2.312 92 D HA -0.079 4.560 4.640 -0.002 0.000 0.211 92 D C 1.774 178.138 176.300 0.107 0.000 0.964 92 D CA 0.358 54.383 54.000 0.041 0.000 0.877 92 D CB 0.058 40.956 40.800 0.162 0.000 0.924 92 D HN 0.128 nan 8.370 nan 0.000 0.515 93 I N 1.007 121.652 120.570 0.126 0.000 2.151 93 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 93 I C 2.327 178.533 176.117 0.148 0.000 1.080 93 I CA 1.347 62.763 61.300 0.193 0.000 1.339 93 I CB -1.178 36.858 38.000 0.059 0.000 1.039 93 I HN 0.145 nan 8.210 nan 0.000 0.409 94 H N 1.693 120.747 119.070 -0.026 0.000 2.289 94 H HA -0.214 4.340 4.556 -0.003 0.000 0.294 94 H C 2.149 177.414 175.328 -0.104 0.000 1.095 94 H CA 2.051 58.077 56.048 -0.037 0.000 1.256 94 H CB -0.062 29.684 29.762 -0.027 0.000 1.359 94 H HN 0.246 nan 8.280 nan 0.000 0.487 95 Q N -0.666 118.986 119.800 -0.247 0.000 2.167 95 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 95 Q C 2.242 178.057 176.000 -0.308 0.000 0.970 95 Q CA 1.126 56.708 55.803 -0.369 0.000 0.855 95 Q CB -0.509 28.019 28.738 -0.351 0.000 0.911 95 Q HN 0.598 nan 8.270 nan 0.000 0.438 96 Y N 0.788 121.020 120.300 -0.113 0.000 2.181 96 Y HA -0.173 4.376 4.550 -0.002 0.000 0.288 96 Y C 2.592 178.396 175.900 -0.160 0.000 1.146 96 Y CA 1.503 59.547 58.100 -0.092 0.000 1.164 96 Y CB -0.320 38.125 38.460 -0.025 0.000 0.982 96 Y HN 0.095 nan 8.280 nan 0.000 0.515 97 R N 0.394 120.865 120.500 -0.048 0.000 2.081 97 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 97 R C 1.974 178.137 176.300 -0.229 0.000 1.131 97 R CA 1.668 57.654 56.100 -0.189 0.000 0.960 97 R CB -0.054 30.034 30.300 -0.352 0.000 0.856 97 R HN 0.184 nan 8.270 nan 0.000 0.436 98 E N 0.660 120.700 120.200 -0.265 0.000 2.077 98 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 98 E C 1.849 178.338 176.600 -0.184 0.000 0.989 98 E CA 1.339 57.591 56.400 -0.246 0.000 0.800 98 E CB -0.259 29.247 29.700 -0.324 0.000 0.746 98 E HN 0.540 nan 8.360 nan 0.000 0.452 99 Q N 0.341 120.041 119.800 -0.167 0.000 2.124 99 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 99 Q C 2.259 178.178 176.000 -0.136 0.000 0.977 99 Q CA 1.010 56.741 55.803 -0.121 0.000 0.850 99 Q CB -0.067 28.625 28.738 -0.078 0.000 0.901 99 Q HN 0.258 nan 8.270 nan 0.000 0.429 100 I N 0.403 120.852 120.570 -0.201 0.000 2.252 100 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 100 I C 2.225 178.176 176.117 -0.275 0.000 1.102 100 I CA 1.246 62.328 61.300 -0.362 0.000 1.385 100 I CB -0.158 37.475 38.000 -0.612 0.000 1.064 100 I HN 0.150 nan 8.210 nan 0.000 0.414 101 K N 0.341 120.619 120.400 -0.203 0.000 2.097 101 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 101 K C 2.261 178.806 176.600 -0.092 0.000 1.049 101 K CA 1.226 57.435 56.287 -0.131 0.000 0.933 101 K CB -0.179 32.253 32.500 -0.114 0.000 0.717 101 K HN 0.212 nan 8.250 nan 0.000 0.442 102 R N 1.098 121.541 120.500 -0.095 0.000 2.066 102 R HA -0.113 4.225 4.340 -0.002 0.000 0.232 102 R C 2.236 178.507 176.300 -0.049 0.000 1.131 102 R CA 1.561 57.622 56.100 -0.066 0.000 0.955 102 R CB -0.192 30.067 30.300 -0.068 0.000 0.851 102 R HN 0.183 nan 8.270 nan 0.000 0.432 103 V N -0.760 119.120 119.914 -0.056 0.000 2.515 103 V HA -0.052 4.067 4.120 -0.002 0.000 0.250 103 V C 1.410 177.501 176.094 -0.006 0.000 1.058 103 V CA 1.409 63.694 62.300 -0.025 0.000 1.064 103 V CB -0.325 31.493 31.823 -0.009 0.000 0.675 103 V HN 0.142 nan 8.190 nan 0.000 0.461 104 K N 0.209 120.595 120.400 -0.022 0.000 2.444 104 K HA 0.084 4.402 4.320 -0.002 0.000 0.193 104 K C 0.821 177.429 176.600 0.013 0.000 1.024 104 K CA 0.787 57.084 56.287 0.016 0.000 1.077 104 K CB -0.715 31.799 32.500 0.023 0.000 0.833 104 K HN 0.709 nan 8.250 nan 0.000 0.517 105 D N 1.002 121.399 120.400 -0.004 0.000 2.686 105 D HA -0.170 4.468 4.640 -0.002 0.000 0.235 105 D C -1.053 175.254 176.300 0.011 0.000 1.160 105 D CA 0.742 54.742 54.000 0.000 0.000 0.645 105 D CB -0.850 39.955 40.800 0.007 0.000 1.039 105 D HN 0.132 nan 8.370 nan 0.000 0.423 106 S N -0.521 115.183 115.700 0.008 0.000 2.537 106 S HA 0.458 4.927 4.470 -0.002 0.000 0.270 106 S C -0.155 174.454 174.600 0.015 0.000 1.142 106 S CA -0.297 57.920 58.200 0.029 0.000 0.870 106 S CB 1.960 65.198 63.200 0.063 0.000 1.112 106 S HN 0.074 nan 8.310 nan 0.000 0.466 107 D N 1.060 121.475 120.400 0.025 0.000 2.349 107 D HA 0.182 4.821 4.640 -0.002 0.000 0.214 107 D C -0.402 175.915 176.300 0.028 0.000 1.063 107 D CA 0.279 54.286 54.000 0.012 0.000 0.847 107 D CB 0.260 41.067 40.800 0.012 0.000 0.933 107 D HN 0.580 nan 8.370 nan 0.000 0.513 108 D N 0.258 120.696 120.400 0.063 0.000 2.443 108 D HA 0.109 4.748 4.640 -0.002 0.000 0.281 108 D C -0.759 175.649 176.300 0.179 0.000 1.210 108 D CA -0.551 53.503 54.000 0.089 0.000 0.875 108 D CB 0.393 41.221 40.800 0.047 0.000 1.125 108 D HN -0.168 nan 8.370 nan 0.000 0.503 109 V N 1.811 121.804 119.914 0.132 0.000 2.427 109 V HA 0.355 4.474 4.120 -0.002 0.000 0.286 109 V C -2.094 174.126 176.094 0.211 0.000 1.034 109 V CA -1.737 60.666 62.300 0.172 0.000 0.893 109 V CB 1.630 33.500 31.823 0.078 0.000 0.982 109 V HN 0.263 nan 8.190 nan 0.000 0.452 110 P HA 0.210 nan 4.420 nan 0.000 0.261 110 P C -0.470 176.971 177.300 0.234 0.000 1.203 110 P CA 0.403 63.634 63.100 0.219 0.000 0.767 110 P CB 0.102 31.903 31.700 0.169 0.000 0.785 111 M N 1.055 120.764 119.600 0.183 0.000 2.603 111 M HA 0.680 5.158 4.480 -0.002 0.000 0.275 111 M C -1.896 174.486 176.300 0.138 0.000 1.226 111 M CA -1.077 54.333 55.300 0.183 0.000 0.870 111 M CB 1.924 34.642 32.600 0.196 0.000 1.716 111 M HN -0.148 nan 8.290 nan 0.000 0.482 112 V N 2.070 122.056 119.914 0.120 0.000 2.789 112 V HA 0.591 4.709 4.120 -0.002 0.000 0.311 112 V C -1.238 174.941 176.094 0.142 0.000 1.073 112 V CA -0.766 61.596 62.300 0.103 0.000 0.921 112 V CB 2.166 33.999 31.823 0.017 0.000 1.009 112 V HN 0.807 nan 8.190 nan 0.000 0.426 113 L N 5.562 126.921 121.223 0.228 0.000 2.264 113 L HA 0.675 5.013 4.340 -0.002 0.000 0.289 113 L C -0.563 176.490 176.870 0.305 0.000 1.044 113 L CA 0.246 55.302 54.840 0.359 0.000 0.807 113 L CB 1.394 43.764 42.059 0.517 0.000 1.192 113 L HN 0.447 nan 8.230 nan 0.000 0.425 114 V N 4.874 124.904 119.914 0.194 0.000 2.409 114 V HA 0.645 4.763 4.120 -0.002 0.000 0.291 114 V C 0.571 176.502 176.094 -0.272 0.000 1.020 114 V CA -0.456 61.801 62.300 -0.072 0.000 0.848 114 V CB 1.339 33.061 31.823 -0.168 0.000 0.990 114 V HN 0.907 nan 8.190 nan 0.000 0.430 115 G N 2.821 111.370 108.800 -0.418 0.000 2.329 115 G HA2 0.463 4.421 3.960 -0.002 0.000 0.309 115 G HA3 0.463 4.421 3.960 -0.002 0.000 0.309 115 G C -0.567 174.029 174.900 -0.508 0.000 1.110 115 G CA -0.393 44.172 45.100 -0.892 0.000 0.923 115 G HN 0.633 nan 8.290 nan 0.000 0.430 116 N N 1.199 119.617 118.700 -0.470 0.000 2.372 116 N HA 0.288 5.026 4.740 -0.002 0.000 0.291 116 N C -0.414 174.999 175.510 -0.162 0.000 1.024 116 N CA -0.678 52.224 53.050 -0.246 0.000 0.873 116 N CB 1.577 39.956 38.487 -0.180 0.000 1.206 116 N HN 0.354 nan 8.380 nan 0.000 0.486 117 K N 3.538 123.870 120.400 -0.112 0.000 2.267 117 K HA 0.263 4.581 4.320 -0.002 0.000 0.282 117 K C 0.013 176.583 176.600 -0.050 0.000 1.078 117 K CA -0.545 55.702 56.287 -0.067 0.000 0.903 117 K CB 0.094 32.560 32.500 -0.057 0.000 1.111 117 K HN 0.705 nan 8.250 nan 0.000 0.475 118 C N 3.233 122.514 119.300 -0.032 0.000 2.507 118 C HA 0.051 4.510 4.460 -0.002 0.000 0.280 118 C C 1.032 176.014 174.990 -0.013 0.000 1.345 118 C CA 0.042 59.048 59.018 -0.020 0.000 1.736 118 C CB -0.743 26.994 27.740 -0.004 0.000 2.060 118 C HN 0.959 nan 8.230 nan 0.000 0.498 119 D N -0.978 119.416 120.400 -0.010 0.000 3.344 119 D HA 0.120 4.759 4.640 -0.002 0.000 0.308 119 D C 0.114 176.410 176.300 -0.007 0.000 1.356 119 D CA -0.312 53.684 54.000 -0.007 0.000 0.998 119 D CB 0.356 41.156 40.800 0.001 0.000 1.370 119 D HN -0.110 nan 8.370 nan 0.000 0.610 120 L N 0.220 121.441 121.223 -0.003 0.000 2.607 120 L HA 0.358 4.696 4.340 -0.002 0.000 0.228 120 L C 1.343 178.213 176.870 0.001 0.000 1.123 120 L CA 0.041 54.880 54.840 -0.003 0.000 0.890 120 L CB -1.479 40.578 42.059 -0.003 0.000 1.103 120 L HN 0.480 nan 8.230 nan 0.000 0.468 121 A N 0.697 123.520 122.820 0.004 0.000 2.455 121 A HA 0.419 4.738 4.320 -0.002 0.000 0.244 121 A C 0.806 178.394 177.584 0.007 0.000 1.099 121 A CA 0.371 52.413 52.037 0.008 0.000 0.786 121 A CB 0.116 19.124 19.000 0.013 0.000 1.051 121 A HN 0.317 nan 8.150 nan 0.000 0.508 122 A N 0.567 123.392 122.820 0.009 0.000 2.450 122 A HA 0.461 4.779 4.320 -0.002 0.000 0.255 122 A C 0.812 178.402 177.584 0.010 0.000 1.096 122 A CA -0.256 51.785 52.037 0.007 0.000 0.778 122 A CB -0.063 18.941 19.000 0.006 0.000 1.031 122 A HN 0.904 nan 8.150 nan 0.000 0.494 123 R N 1.807 122.311 120.500 0.006 0.000 2.489 123 R HA 0.171 4.510 4.340 -0.002 0.000 0.287 123 R C 0.739 177.041 176.300 0.002 0.000 1.053 123 R CA 0.908 57.012 56.100 0.007 0.000 1.036 123 R CB 0.349 30.650 30.300 0.002 0.000 0.966 123 R HN 0.829 nan 8.270 nan 0.000 0.432 124 T N -0.202 114.355 114.554 0.005 0.000 2.985 124 T HA 0.168 4.516 4.350 -0.002 0.000 0.254 124 T C 0.150 174.819 174.700 -0.052 0.000 1.021 124 T CA -0.234 61.861 62.100 -0.008 0.000 0.957 124 T CB 0.543 69.419 68.868 0.013 0.000 1.047 124 T HN 0.223 nan 8.240 nan 0.000 0.511 125 V N 2.955 122.824 119.914 -0.074 0.000 2.350 125 V HA 0.453 4.571 4.120 -0.002 0.000 0.285 125 V C -0.467 175.540 176.094 -0.145 0.000 1.014 125 V CA -1.047 61.123 62.300 -0.216 0.000 0.831 125 V CB 1.484 33.073 31.823 -0.391 0.000 1.000 125 V HN 0.291 nan 8.190 nan 0.000 0.433 126 E N 2.173 122.283 120.200 -0.149 0.000 2.374 126 E HA 0.275 4.624 4.350 -0.002 0.000 0.260 126 E C 1.212 177.753 176.600 -0.098 0.000 1.101 126 E CA -0.119 56.229 56.400 -0.086 0.000 0.907 126 E CB 1.320 30.979 29.700 -0.069 0.000 1.014 126 E HN 0.575 nan 8.360 nan 0.000 0.427 127 S N 1.561 117.248 115.700 -0.022 0.000 2.383 127 S HA -0.215 4.253 4.470 -0.002 0.000 0.229 127 S C 1.716 176.267 174.600 -0.081 0.000 1.030 127 S CA 1.469 59.678 58.200 0.014 0.000 1.002 127 S CB -0.069 63.193 63.200 0.104 0.000 0.829 127 S HN 0.332 nan 8.310 nan 0.000 0.467 128 R N 1.662 122.123 120.500 -0.064 0.000 2.096 128 R HA -0.029 4.309 4.340 -0.002 0.000 0.235 128 R C 2.153 178.387 176.300 -0.110 0.000 1.127 128 R CA 1.547 57.605 56.100 -0.070 0.000 0.968 128 R CB -0.716 29.557 30.300 -0.045 0.000 0.861 128 R HN 0.518 nan 8.270 nan 0.000 0.440 129 Q N -0.943 118.770 119.800 -0.144 0.000 2.079 129 Q HA -0.038 4.301 4.340 -0.002 0.000 0.200 129 Q C 2.064 177.983 176.000 -0.135 0.000 0.974 129 Q CA 1.718 57.440 55.803 -0.136 0.000 0.840 129 Q CB -0.190 28.417 28.738 -0.218 0.000 0.898 129 Q HN 0.441 nan 8.270 nan 0.000 0.430 130 A N 1.012 123.637 122.820 -0.325 0.000 1.898 130 A HA -0.203 4.115 4.320 -0.002 0.000 0.216 130 A C 2.003 179.302 177.584 -0.474 0.000 1.181 130 A CA 1.168 52.940 52.037 -0.442 0.000 0.620 130 A CB -0.358 18.106 19.000 -0.893 0.000 0.819 130 A HN 0.304 nan 8.150 nan 0.000 0.442 131 Q N -0.374 119.191 119.800 -0.392 0.000 2.167 131 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 131 Q C 1.233 177.173 176.000 -0.101 0.000 0.970 131 Q CA 1.431 57.136 55.803 -0.163 0.000 0.855 131 Q CB -0.276 28.437 28.738 -0.041 0.000 0.911 131 Q HN 0.592 nan 8.270 nan 0.000 0.438 132 D N 0.849 121.183 120.400 -0.110 0.000 2.123 132 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 132 D C 1.910 178.113 176.300 -0.160 0.000 0.976 132 D CA 0.545 54.484 54.000 -0.102 0.000 0.831 132 D CB -0.137 40.612 40.800 -0.085 0.000 0.974 132 D HN 0.084 nan 8.370 nan 0.000 0.469 133 L N 0.940 122.055 121.223 -0.180 0.000 2.017 133 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 133 L C 2.121 178.741 176.870 -0.416 0.000 1.073 133 L CA 1.824 56.453 54.840 -0.352 0.000 0.745 133 L CB -0.665 41.232 42.059 -0.270 0.000 0.894 133 L HN -0.026 nan 8.230 nan 0.000 0.432 134 A N -0.319 122.408 122.820 -0.155 0.000 1.908 134 A HA -0.277 4.041 4.320 -0.002 0.000 0.218 134 A C 2.528 180.106 177.584 -0.009 0.000 1.181 134 A CA 1.938 53.981 52.037 0.009 0.000 0.627 134 A CB -0.707 18.378 19.000 0.142 0.000 0.818 134 A HN 0.535 nan 8.150 nan 0.000 0.445 135 R N 0.369 120.841 120.500 -0.046 0.000 2.096 135 R HA -0.139 4.199 4.340 -0.002 0.000 0.235 135 R C 2.411 178.681 176.300 -0.050 0.000 1.127 135 R CA 2.001 58.087 56.100 -0.023 0.000 0.968 135 R CB -0.339 29.945 30.300 -0.028 0.000 0.861 135 R HN 0.643 nan 8.270 nan 0.000 0.440 136 S N -0.667 114.940 115.700 -0.155 0.000 2.419 136 S HA -0.146 4.323 4.470 -0.002 0.000 0.233 136 S C 1.385 175.959 174.600 -0.043 0.000 1.016 136 S CA 0.796 58.898 58.200 -0.163 0.000 0.974 136 S CB -0.321 62.698 63.200 -0.303 0.000 0.786 136 S HN 0.439 nan 8.310 nan 0.000 0.492 137 Y N 1.725 122.034 120.300 0.016 0.000 2.500 137 Y HA 0.429 4.977 4.550 -0.003 0.000 0.270 137 Y C 1.974 177.897 175.900 0.038 0.000 1.134 137 Y CA -0.919 57.199 58.100 0.030 0.000 1.293 137 Y CB -0.713 37.774 38.460 0.045 0.000 1.063 137 Y HN 0.418 nan 8.280 nan 0.000 0.534 138 G N 1.363 110.262 108.800 0.165 0.000 2.182 138 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 138 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 138 G C 0.043 175.021 174.900 0.129 0.000 1.042 138 G CA 0.360 45.530 45.100 0.117 0.000 0.775 138 G HN 0.484 nan 8.290 nan 0.000 0.501 139 I N -3.534 117.132 120.570 0.159 0.000 2.934 139 I HA 0.836 5.004 4.170 -0.002 0.000 0.306 139 I C -2.624 173.588 176.117 0.159 0.000 1.110 139 I CA -3.367 58.029 61.300 0.160 0.000 1.019 139 I CB 1.932 40.051 38.000 0.198 0.000 1.227 139 I HN -0.128 nan 8.210 nan 0.000 0.434 140 P HA 0.152 nan 4.420 nan 0.000 0.272 140 P C -1.736 175.691 177.300 0.211 0.000 1.223 140 P CA 0.276 63.459 63.100 0.139 0.000 0.784 140 P CB 0.184 31.935 31.700 0.085 0.000 0.923 141 Y N 2.984 123.326 120.300 0.070 0.000 2.350 141 Y HA 0.612 5.161 4.550 -0.002 0.000 0.338 141 Y C -1.109 174.817 175.900 0.043 0.000 0.961 141 Y CA -0.953 57.198 58.100 0.084 0.000 1.100 141 Y CB 0.836 39.358 38.460 0.104 0.000 1.179 141 Y HN 0.203 nan 8.280 nan 0.000 0.454 142 I N 5.673 125.827 120.570 -0.693 0.000 2.533 142 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 142 I C -0.803 174.834 176.117 -0.800 0.000 1.056 142 I CA -0.880 60.049 61.300 -0.618 0.000 1.057 142 I CB 2.260 40.077 38.000 -0.305 0.000 1.240 142 I HN 0.576 nan 8.210 nan 0.000 0.423 143 E N 3.885 123.713 120.200 -0.620 0.000 2.191 143 E HA 0.534 4.882 4.350 -0.002 0.000 0.278 143 E C -0.795 175.648 176.600 -0.262 0.000 0.972 143 E CA -0.390 55.757 56.400 -0.423 0.000 0.804 143 E CB 1.820 31.371 29.700 -0.249 0.000 1.110 143 E HN 0.696 nan 8.360 nan 0.000 0.394 144 T N -0.629 113.791 114.554 -0.224 0.000 2.887 144 T HA 0.519 4.868 4.350 -0.002 0.000 0.292 144 T C -0.447 174.177 174.700 -0.127 0.000 1.087 144 T CA -0.902 61.100 62.100 -0.164 0.000 1.009 144 T CB 1.718 70.492 68.868 -0.157 0.000 1.203 144 T HN 0.193 nan 8.240 nan 0.000 0.518 145 S N -0.264 115.376 115.700 -0.100 0.000 2.312 145 S HA 0.558 5.026 4.470 -0.002 0.000 0.173 145 S C 1.258 175.815 174.600 -0.072 0.000 1.488 145 S CA -0.098 58.054 58.200 -0.080 0.000 1.239 145 S CB -0.247 62.912 63.200 -0.069 0.000 1.215 145 S HN 1.075 nan 8.310 nan 0.000 0.438 146 A N 4.070 126.851 122.820 -0.064 0.000 1.927 146 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 146 A C 2.044 179.594 177.584 -0.057 0.000 1.185 146 A CA 2.105 54.111 52.037 -0.051 0.000 0.639 146 A CB -0.601 18.379 19.000 -0.034 0.000 0.820 146 A HN 0.771 nan 8.150 nan 0.000 0.451 147 K N -0.593 119.777 120.400 -0.051 0.000 2.074 147 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 147 K C 1.631 178.196 176.600 -0.058 0.000 1.048 147 K CA 2.010 58.268 56.287 -0.048 0.000 0.926 147 K CB -0.282 32.196 32.500 -0.037 0.000 0.713 147 K HN 0.631 nan 8.250 nan 0.000 0.444 148 T N -2.317 112.199 114.554 -0.063 0.000 3.105 148 T HA 0.243 4.591 4.350 -0.002 0.000 0.253 148 T C 0.052 174.698 174.700 -0.091 0.000 1.047 148 T CA -0.405 61.654 62.100 -0.068 0.000 0.944 148 T CB -0.074 68.761 68.868 -0.056 0.000 1.016 148 T HN 0.300 nan 8.240 nan 0.000 0.544 149 R N 0.762 121.200 120.500 -0.104 0.000 3.641 149 R HA -0.145 4.194 4.340 -0.002 0.000 0.286 149 R C -0.783 175.448 176.300 -0.115 0.000 1.153 149 R CA 0.518 56.539 56.100 -0.132 0.000 0.775 149 R CB -2.131 28.045 30.300 -0.206 0.000 1.215 149 R HN 0.647 nan 8.270 nan 0.000 0.474 150 Q N -0.388 119.355 119.800 -0.095 0.000 2.290 150 Q HA 0.415 4.754 4.340 -0.002 0.000 0.259 150 Q C 1.168 177.107 176.000 -0.101 0.000 0.941 150 Q CA 0.338 56.086 55.803 -0.092 0.000 0.912 150 Q CB 1.850 30.541 28.738 -0.079 0.000 1.244 150 Q HN 0.375 nan 8.270 nan 0.000 0.441 151 G N 1.224 109.960 108.800 -0.108 0.000 2.184 151 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.264 151 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.264 151 G C 0.785 175.614 174.900 -0.119 0.000 0.975 151 G CA 0.482 45.509 45.100 -0.123 0.000 0.642 151 G HN 0.499 nan 8.290 nan 0.000 0.536 152 V N 0.444 120.305 119.914 -0.088 0.000 2.233 152 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 152 V C 2.537 178.646 176.094 0.025 0.000 1.050 152 V CA 2.878 65.173 62.300 -0.008 0.000 1.010 152 V CB -0.630 31.201 31.823 0.013 0.000 0.637 152 V HN 0.579 nan 8.190 nan 0.000 0.444 153 E N -0.321 119.796 120.200 -0.139 0.000 2.085 153 E HA -0.293 4.056 4.350 -0.002 0.000 0.194 153 E C 2.029 178.359 176.600 -0.450 0.000 0.994 153 E CA 1.524 57.673 56.400 -0.418 0.000 0.801 153 E CB -0.227 29.081 29.700 -0.652 0.000 0.743 153 E HN 0.608 nan 8.360 nan 0.000 0.453 154 D N 0.152 120.393 120.400 -0.264 0.000 2.123 154 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 154 D C 1.816 178.066 176.300 -0.083 0.000 0.992 154 D CA 1.413 55.324 54.000 -0.149 0.000 0.833 154 D CB -0.067 40.662 40.800 -0.118 0.000 0.954 154 D HN 0.167 nan 8.370 nan 0.000 0.455 155 A N -0.604 122.143 122.820 -0.122 0.000 1.877 155 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 155 A C 2.187 179.665 177.584 -0.177 0.000 1.186 155 A CA 1.277 53.192 52.037 -0.204 0.000 0.620 155 A CB -1.133 17.653 19.000 -0.357 0.000 0.822 155 A HN 0.308 nan 8.150 nan 0.000 0.443 156 F N -1.820 118.124 119.950 -0.010 0.000 2.163 156 F HA -0.096 4.430 4.527 -0.002 0.000 0.297 156 F C 2.259 178.170 175.800 0.186 0.000 1.094 156 F CA 1.140 59.184 58.000 0.074 0.000 1.290 156 F CB -0.621 38.438 39.000 0.099 0.000 1.017 156 F HN 0.227 nan 8.300 nan 0.000 0.483 157 Y N 0.254 120.630 120.300 0.126 0.000 2.224 157 Y HA -0.168 4.380 4.550 -0.002 0.000 0.289 157 Y C 2.674 178.568 175.900 -0.011 0.000 1.146 157 Y CA 1.102 59.224 58.100 0.035 0.000 1.182 157 Y CB -1.781 36.697 38.460 0.030 0.000 0.983 157 Y HN 0.002 nan 8.280 nan 0.000 0.524 158 T N 0.548 115.193 114.554 0.151 0.000 2.788 158 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 158 T C 2.050 176.768 174.700 0.031 0.000 1.044 158 T CA 1.200 63.337 62.100 0.062 0.000 1.139 158 T CB -0.564 68.318 68.868 0.023 0.000 0.867 158 T HN 0.176 nan 8.240 nan 0.000 0.454 159 L N 1.257 122.495 121.223 0.024 0.000 2.056 159 L HA 0.030 4.368 4.340 -0.002 0.000 0.207 159 L C 2.385 179.224 176.870 -0.053 0.000 1.078 159 L CA 1.418 56.258 54.840 0.000 0.000 0.749 159 L CB -0.710 41.345 42.059 -0.006 0.000 0.901 159 L HN 0.051 nan 8.230 nan 0.000 0.433 160 V N 0.133 119.987 119.914 -0.100 0.000 2.343 160 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 160 V C 2.727 178.661 176.094 -0.268 0.000 1.051 160 V CA 2.095 64.193 62.300 -0.338 0.000 1.036 160 V CB -0.732 30.834 31.823 -0.427 0.000 0.654 160 V HN 0.466 nan 8.190 nan 0.000 0.451 161 R N -0.378 120.049 120.500 -0.120 0.000 2.096 161 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 161 R C 2.348 178.635 176.300 -0.022 0.000 1.127 161 R CA 1.457 57.521 56.100 -0.060 0.000 0.968 161 R CB -0.278 30.015 30.300 -0.011 0.000 0.861 161 R HN 0.589 nan 8.270 nan 0.000 0.440 162 E N 0.830 121.026 120.200 -0.006 0.000 2.106 162 E HA -0.153 4.195 4.350 -0.002 0.000 0.192 162 E C 1.956 178.595 176.600 0.066 0.000 0.984 162 E CA 0.922 57.347 56.400 0.040 0.000 0.806 162 E CB 0.052 29.786 29.700 0.057 0.000 0.750 162 E HN 0.307 nan 8.360 nan 0.000 0.458 163 I N 0.317 120.892 120.570 0.009 0.000 2.252 163 I HA -0.257 3.911 4.170 -0.002 0.000 0.245 163 I C 2.530 178.696 176.117 0.082 0.000 1.102 163 I CA 0.976 62.298 61.300 0.036 0.000 1.385 163 I CB -0.217 37.755 38.000 -0.046 0.000 1.064 163 I HN 0.009 nan 8.210 nan 0.000 0.414 164 R N 0.402 120.916 120.500 0.023 0.000 2.096 164 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 164 R C 1.858 178.210 176.300 0.087 0.000 1.127 164 R CA 0.930 57.072 56.100 0.070 0.000 0.968 164 R CB -0.112 30.204 30.300 0.026 0.000 0.861 164 R HN 0.359 nan 8.270 nan 0.000 0.440 165 Q N -0.241 119.605 119.800 0.077 0.000 2.403 165 Q HA 0.012 4.351 4.340 -0.002 0.000 0.203 165 Q C 0.397 176.454 176.000 0.095 0.000 0.932 165 Q CA 0.331 56.177 55.803 0.071 0.000 0.945 165 Q CB -0.006 28.759 28.738 0.046 0.000 1.045 165 Q HN 0.386 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.094 119.070 0.040 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 166 H CA 0.000 56.076 56.048 0.046 0.000 1.023 166 H CB 0.000 29.796 29.762 0.057 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496