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 2o6t_1_G DATA FIRST_RESID 4 DATA SEQUENCE APRPLREQYL HFQPISTRWH DNDIYGHVNN VTYYAFFDTA VNTYLIERGG DATA SEQUENCE LDIQGGEVIG LVVSSSCDYF APVAFPQRIE MGLRVARLGN SSVQYELALF DATA SEQUENCE LEGQREACAA GRFVHVFVER RSSRPVAIPQ ELRDALAALQ SS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.517 177.584 -0.111 0.000 1.274 4 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 4 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 5 P HA 0.365 nan 4.420 nan 0.000 0.209 5 P C 0.117 177.331 177.300 -0.143 0.000 1.872 5 P CA -0.368 62.670 63.100 -0.104 0.000 1.020 5 P CB -0.311 31.357 31.700 -0.053 0.000 1.813 6 R N 0.350 120.674 120.500 -0.292 0.000 2.944 6 R HA 0.346 4.686 4.340 -0.000 0.000 0.279 6 R C -2.194 174.023 176.300 -0.138 0.000 1.048 6 R CA -1.203 54.640 56.100 -0.428 0.000 1.196 6 R CB -1.646 27.980 30.300 -1.124 0.000 1.134 6 R HN 0.089 nan 8.270 nan 0.000 0.525 7 P HA 0.150 nan 4.420 nan 0.000 0.274 7 P C -0.837 176.652 177.300 0.314 0.000 1.237 7 P CA -0.165 63.063 63.100 0.214 0.000 0.793 7 P CB 0.603 32.539 31.700 0.393 0.000 0.977 8 L N 1.600 123.042 121.223 0.365 0.000 2.333 8 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 8 L C 1.974 179.118 176.870 0.457 0.000 1.010 8 L CA -0.812 54.237 54.840 0.348 0.000 0.818 8 L CB 1.778 43.934 42.059 0.162 0.000 1.306 8 L HN 0.364 nan 8.230 nan 0.000 0.430 9 R N 1.595 122.218 120.500 0.205 0.000 2.117 9 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 9 R C 1.445 177.911 176.300 0.277 0.000 1.143 9 R CA 1.971 58.021 56.100 -0.084 0.000 0.968 9 R CB 0.069 29.965 30.300 -0.674 0.000 0.863 9 R HN 0.793 nan 8.270 nan 0.000 0.444 10 E N 0.419 120.708 120.200 0.149 0.000 2.511 10 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 10 E C 0.800 177.466 176.600 0.110 0.000 1.066 10 E CA 0.656 57.136 56.400 0.134 0.000 0.871 10 E CB 0.070 29.800 29.700 0.049 0.000 0.863 10 E HN 0.531 nan 8.360 nan 0.000 0.520 11 Q N -0.351 119.517 119.800 0.114 0.000 2.403 11 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 11 Q C -0.515 175.209 176.000 -0.461 0.000 0.932 11 Q CA 0.355 56.060 55.803 -0.162 0.000 0.945 11 Q CB 0.198 28.799 28.738 -0.229 0.000 1.045 11 Q HN 0.286 nan 8.270 nan 0.000 0.511 12 Y N -1.495 118.857 120.300 0.086 0.000 2.587 12 Y HA 0.222 4.772 4.550 -0.000 0.000 0.337 12 Y C 0.546 176.355 175.900 -0.153 0.000 1.065 12 Y CA -0.925 57.128 58.100 -0.079 0.000 1.126 12 Y CB 1.196 39.555 38.460 -0.168 0.000 1.279 12 Y HN -0.160 nan 8.280 nan 0.000 0.489 13 L N 0.224 121.376 121.223 -0.118 0.000 2.840 13 L HA 0.204 4.544 4.340 -0.000 0.000 0.249 13 L C -0.541 176.282 176.870 -0.077 0.000 1.119 13 L CA 0.529 55.336 54.840 -0.054 0.000 0.930 13 L CB -0.407 41.630 42.059 -0.038 0.000 1.295 13 L HN 0.712 nan 8.230 nan 0.000 0.534 14 H N -0.874 117.932 119.070 -0.441 0.000 2.806 14 H HA 0.569 5.125 4.556 -0.000 0.000 0.367 14 H C -1.614 173.307 175.328 -0.679 0.000 1.136 14 H CA -0.430 55.404 56.048 -0.356 0.000 1.178 14 H CB 1.740 31.357 29.762 -0.241 0.000 1.718 14 H HN -0.194 nan 8.280 nan 0.000 0.540 15 F N 2.522 122.160 119.950 -0.520 0.000 2.529 15 F HA 0.323 4.850 4.527 -0.000 0.000 0.320 15 F C -0.477 175.129 175.800 -0.323 0.000 1.118 15 F CA -0.604 57.228 58.000 -0.280 0.000 0.915 15 F CB 2.327 41.215 39.000 -0.187 0.000 1.161 15 F HN 0.470 nan 8.300 nan 0.000 0.445 16 Q N 5.550 125.397 119.800 0.078 0.000 2.309 16 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 16 Q C -2.773 173.270 176.000 0.072 0.000 1.023 16 Q CA -2.381 53.472 55.803 0.084 0.000 0.758 16 Q CB 2.337 31.169 28.738 0.156 0.000 1.247 16 Q HN 0.172 nan 8.270 nan 0.000 0.455 17 P HA 0.126 nan 4.420 nan 0.000 0.268 17 P C -0.855 176.432 177.300 -0.022 0.000 1.204 17 P CA 0.444 63.544 63.100 0.000 0.000 0.768 17 P CB 0.615 32.315 31.700 0.001 0.000 0.842 18 I N 1.700 122.208 120.570 -0.104 0.000 2.466 18 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 18 I C 0.381 176.413 176.117 -0.140 0.000 1.026 18 I CA -0.833 60.390 61.300 -0.128 0.000 1.078 18 I CB 1.989 39.824 38.000 -0.274 0.000 1.249 18 I HN 0.269 nan 8.210 nan 0.000 0.429 19 S N 3.178 118.857 115.700 -0.035 0.000 2.549 19 S HA 0.274 4.744 4.470 -0.000 0.000 0.279 19 S C 0.319 174.955 174.600 0.059 0.000 1.321 19 S CA -0.740 57.466 58.200 0.010 0.000 1.054 19 S CB 0.686 63.921 63.200 0.059 0.000 0.899 19 S HN 0.694 nan 8.310 nan 0.000 0.497 20 T N 1.753 116.366 114.554 0.098 0.000 2.898 20 T HA 0.443 4.792 4.350 -0.000 0.000 0.301 20 T C 0.026 174.975 174.700 0.414 0.000 1.049 20 T CA -0.774 61.477 62.100 0.253 0.000 1.095 20 T CB 0.246 69.278 68.868 0.274 0.000 0.976 20 T HN 0.773 nan 8.240 nan 0.000 0.539 21 R N 0.522 121.201 120.500 0.298 0.000 2.873 21 R HA 0.317 4.656 4.340 -0.000 0.000 0.264 21 R C 1.039 177.132 176.300 -0.346 0.000 1.026 21 R CA -1.109 55.044 56.100 0.087 0.000 1.002 21 R CB 1.068 31.419 30.300 0.084 0.000 1.174 21 R HN 0.872 nan 8.270 nan 0.000 0.488 22 W N 2.260 123.055 121.300 -0.843 0.000 2.317 22 W HA -0.249 4.411 4.660 -0.001 0.000 0.318 22 W C 0.942 177.203 176.519 -0.431 0.000 1.227 22 W CA 1.841 58.517 57.345 -1.115 0.000 1.269 22 W CB -0.097 28.968 29.460 -0.658 0.000 1.155 22 W HN 0.710 nan 8.180 nan 0.000 0.484 23 H N 0.437 119.341 119.070 -0.277 0.000 2.543 23 H HA -0.058 4.497 4.556 -0.001 0.000 0.269 23 H C 1.338 176.536 175.328 -0.217 0.000 1.005 23 H CA 0.307 56.203 56.048 -0.254 0.000 1.146 23 H CB -0.025 29.727 29.762 -0.016 0.000 1.353 23 H HN 0.014 nan 8.280 nan 0.000 0.595 24 D N 0.313 120.650 120.400 -0.106 0.000 2.182 24 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 24 D C 0.326 176.565 176.300 -0.102 0.000 0.986 24 D CA 0.807 54.757 54.000 -0.082 0.000 0.847 24 D CB -0.117 40.721 40.800 0.063 0.000 0.942 24 D HN 0.318 nan 8.370 nan 0.000 0.467 25 N N 1.847 120.460 118.700 -0.144 0.000 2.530 25 N HA 0.074 4.814 4.740 -0.000 0.000 0.273 25 N C -0.029 175.398 175.510 -0.139 0.000 1.173 25 N CA -0.013 52.952 53.050 -0.141 0.000 0.967 25 N CB 1.069 39.405 38.487 -0.251 0.000 1.109 25 N HN 0.171 nan 8.380 nan 0.000 0.453 26 D N 0.004 120.339 120.400 -0.108 0.000 2.588 26 D HA 0.160 4.800 4.640 -0.000 0.000 0.268 26 D C 1.411 177.624 176.300 -0.145 0.000 1.176 26 D CA -0.681 53.246 54.000 -0.122 0.000 1.080 26 D CB 0.363 41.070 40.800 -0.155 0.000 1.186 26 D HN 0.364 nan 8.370 nan 0.000 0.619 27 I N -0.787 119.656 120.570 -0.211 0.000 2.185 27 I HA -0.355 3.814 4.170 -0.000 0.000 0.246 27 I C 1.232 177.271 176.117 -0.131 0.000 1.088 27 I CA 1.519 62.687 61.300 -0.221 0.000 1.347 27 I CB -0.072 37.735 38.000 -0.321 0.000 1.041 27 I HN 0.289 nan 8.210 nan 0.000 0.415 28 Y N 0.974 121.246 120.300 -0.045 0.000 2.583 28 Y HA 0.200 4.750 4.550 -0.000 0.000 0.293 28 Y C 1.945 177.773 175.900 -0.121 0.000 1.157 28 Y CA 0.284 58.356 58.100 -0.046 0.000 1.315 28 Y CB -0.633 37.825 38.460 -0.003 0.000 1.021 28 Y HN 0.388 nan 8.280 nan 0.000 0.536 29 G N -1.440 107.330 108.800 -0.051 0.000 2.176 29 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 29 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 29 G C 0.086 174.769 174.900 -0.361 0.000 0.986 29 G CA -0.038 44.922 45.100 -0.234 0.000 0.643 29 G HN 0.412 nan 8.290 nan 0.000 0.522 30 H N -0.678 118.412 119.070 0.034 0.000 2.710 30 H HA 0.553 5.109 4.556 -0.000 0.000 0.361 30 H C 0.365 175.710 175.328 0.028 0.000 1.175 30 H CA -0.502 55.571 56.048 0.042 0.000 1.206 30 H CB 1.628 31.428 29.762 0.063 0.000 1.750 30 H HN 0.074 nan 8.280 nan 0.000 0.553 31 V N 2.578 122.610 119.914 0.198 0.000 2.557 31 V HA -0.132 3.987 4.120 -0.000 0.000 0.301 31 V C 1.242 177.408 176.094 0.121 0.000 1.026 31 V CA 0.179 62.543 62.300 0.106 0.000 1.137 31 V CB -0.451 31.411 31.823 0.065 0.000 0.917 31 V HN 0.642 nan 8.190 nan 0.000 0.484 32 N N 4.964 123.667 118.700 0.005 0.000 2.395 32 N HA -0.055 4.684 4.740 -0.000 0.000 0.246 32 N C 1.471 176.982 175.510 0.003 0.000 1.246 32 N CA 0.316 53.343 53.050 -0.038 0.000 0.879 32 N CB 0.475 38.892 38.487 -0.116 0.000 1.098 32 N HN 0.871 nan 8.380 nan 0.000 0.444 33 N N 2.444 121.050 118.700 -0.156 0.000 2.205 33 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 33 N C 1.446 176.941 175.510 -0.024 0.000 1.015 33 N CA 1.219 54.058 53.050 -0.352 0.000 0.862 33 N CB -0.392 37.711 38.487 -0.640 0.000 0.986 33 N HN 0.257 nan 8.380 nan 0.000 0.429 34 V N 1.417 121.322 119.914 -0.015 0.000 2.490 34 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 34 V C 2.439 178.504 176.094 -0.047 0.000 1.061 34 V CA 2.001 64.328 62.300 0.044 0.000 1.064 34 V CB -1.048 30.749 31.823 -0.044 0.000 0.670 34 V HN 0.410 nan 8.190 nan 0.000 0.461 35 T N -0.795 113.654 114.554 -0.175 0.000 2.833 35 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 35 T C 1.731 175.933 174.700 -0.831 0.000 1.054 35 T CA 1.533 63.340 62.100 -0.489 0.000 1.135 35 T CB -0.382 68.169 68.868 -0.528 0.000 0.869 35 T HN 0.486 nan 8.240 nan 0.000 0.466 36 Y N 0.136 120.030 120.300 -0.677 0.000 2.241 36 Y HA -0.144 4.406 4.550 -0.001 0.000 0.286 36 Y C 2.032 177.312 175.900 -1.034 0.000 1.166 36 Y CA 0.751 58.403 58.100 -0.746 0.000 1.203 36 Y CB -0.827 37.293 38.460 -0.568 0.000 0.977 36 Y HN 0.359 nan 8.280 nan 0.000 0.529 37 Y N -1.313 118.644 120.300 -0.571 0.000 2.314 37 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 37 Y C 2.486 178.179 175.900 -0.345 0.000 1.129 37 Y CA 0.642 58.404 58.100 -0.563 0.000 1.201 37 Y CB -0.482 37.785 38.460 -0.322 0.000 0.999 37 Y HN 0.085 nan 8.280 nan 0.000 0.541 38 A N -0.033 122.652 122.820 -0.225 0.000 1.930 38 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 38 A C 1.765 179.332 177.584 -0.028 0.000 1.175 38 A CA 1.429 53.364 52.037 -0.169 0.000 0.627 38 A CB -1.022 17.820 19.000 -0.263 0.000 0.815 38 A HN 0.402 nan 8.150 nan 0.000 0.443 39 F N -0.761 119.156 119.950 -0.054 0.000 2.186 39 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 39 F C 2.044 177.967 175.800 0.205 0.000 1.090 39 F CA 0.119 58.138 58.000 0.031 0.000 1.307 39 F CB -1.290 37.699 39.000 -0.019 0.000 1.019 39 F HN 0.184 nan 8.300 nan 0.000 0.489 40 F N 0.714 120.782 119.950 0.197 0.000 2.046 40 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 40 F C 2.500 178.406 175.800 0.175 0.000 1.123 40 F CA 1.255 59.371 58.000 0.194 0.000 1.199 40 F CB -1.510 37.626 39.000 0.227 0.000 0.972 40 F HN 0.004 nan 8.300 nan 0.000 0.474 41 D N -0.300 120.236 120.400 0.225 0.000 2.123 41 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 41 D C 2.166 178.555 176.300 0.148 0.000 0.992 41 D CA 1.713 55.752 54.000 0.064 0.000 0.833 41 D CB -0.262 40.511 40.800 -0.044 0.000 0.954 41 D HN 0.170 nan 8.370 nan 0.000 0.455 42 T N -0.302 114.356 114.554 0.174 0.000 2.777 42 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 42 T C 1.880 176.686 174.700 0.177 0.000 1.040 42 T CA 1.393 63.596 62.100 0.171 0.000 1.141 42 T CB -0.282 68.705 68.868 0.198 0.000 0.868 42 T HN 0.213 nan 8.240 nan 0.000 0.444 43 A N 0.954 123.896 122.820 0.204 0.000 1.873 43 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 43 A C 2.566 180.228 177.584 0.130 0.000 1.186 43 A CA 1.249 53.395 52.037 0.181 0.000 0.616 43 A CB -0.964 18.146 19.000 0.182 0.000 0.823 43 A HN 0.338 nan 8.150 nan 0.000 0.442 44 V N 1.106 121.059 119.914 0.064 0.000 2.261 44 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 44 V C 2.304 178.436 176.094 0.063 0.000 1.047 44 V CA 2.142 64.378 62.300 -0.106 0.000 1.015 44 V CB -0.931 30.650 31.823 -0.403 0.000 0.642 44 V HN 0.562 nan 8.190 nan 0.000 0.446 45 N N -0.034 118.744 118.700 0.131 0.000 2.188 45 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 45 N C 1.905 177.499 175.510 0.140 0.000 1.018 45 N CA 1.858 55.007 53.050 0.164 0.000 0.858 45 N CB -0.409 38.176 38.487 0.163 0.000 0.989 45 N HN 0.464 nan 8.380 nan 0.000 0.426 46 T N 0.627 115.263 114.554 0.138 0.000 2.665 46 T HA -0.196 4.153 4.350 -0.000 0.000 0.268 46 T C 1.748 176.520 174.700 0.120 0.000 1.035 46 T CA 1.159 63.336 62.100 0.128 0.000 1.151 46 T CB -0.484 68.475 68.868 0.151 0.000 0.862 46 T HN 0.326 nan 8.240 nan 0.000 0.438 47 Y N 1.616 121.921 120.300 0.008 0.000 2.163 47 Y HA -0.037 4.513 4.550 -0.001 0.000 0.288 47 Y C 2.112 178.002 175.900 -0.016 0.000 1.136 47 Y CA 1.053 59.109 58.100 -0.074 0.000 1.147 47 Y CB -0.441 37.903 38.460 -0.194 0.000 0.987 47 Y HN 0.095 nan 8.280 nan 0.000 0.509 48 L N -0.242 121.079 121.223 0.163 0.000 2.043 48 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 48 L C 2.307 179.193 176.870 0.027 0.000 1.075 48 L CA 1.780 56.701 54.840 0.134 0.000 0.752 48 L CB -0.699 41.514 42.059 0.258 0.000 0.891 48 L HN 0.351 nan 8.230 nan 0.000 0.432 49 I N -0.661 119.925 120.570 0.026 0.000 2.233 49 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 49 I C 2.432 178.521 176.117 -0.046 0.000 1.093 49 I CA 1.258 62.564 61.300 0.010 0.000 1.380 49 I CB -0.227 37.795 38.000 0.037 0.000 1.067 49 I HN 0.237 nan 8.210 nan 0.000 0.413 50 E N 0.332 120.480 120.200 -0.087 0.000 2.112 50 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 50 E C 2.184 178.671 176.600 -0.188 0.000 0.979 50 E CA 0.640 56.979 56.400 -0.102 0.000 0.814 50 E CB 0.184 29.843 29.700 -0.068 0.000 0.762 50 E HN 0.346 nan 8.360 nan 0.000 0.460 51 R N -0.513 119.763 120.500 -0.373 0.000 2.225 51 R HA 0.112 4.452 4.340 -0.000 0.000 0.194 51 R C 1.950 178.063 176.300 -0.310 0.000 0.957 51 R CA 0.774 56.598 56.100 -0.460 0.000 1.042 51 R CB 0.289 29.998 30.300 -0.985 0.000 1.004 51 R HN 0.127 nan 8.270 nan 0.000 0.509 52 G N -0.571 108.080 108.800 -0.248 0.000 3.020 52 G HA2 0.211 4.170 3.960 -0.000 0.000 0.217 52 G HA3 0.211 4.170 3.960 -0.000 0.000 0.217 52 G C 0.902 175.770 174.900 -0.054 0.000 1.144 52 G CA 0.483 45.519 45.100 -0.106 0.000 0.760 52 G HN 0.393 nan 8.290 nan 0.000 0.548 53 G N -0.373 108.397 108.800 -0.050 0.000 2.179 53 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.260 53 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.260 53 G C 0.475 175.379 174.900 0.007 0.000 0.977 53 G CA 0.256 45.343 45.100 -0.021 0.000 0.641 53 G HN 0.855 nan 8.290 nan 0.000 0.533 54 L N 1.542 122.783 121.223 0.030 0.000 2.615 54 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 54 L C 0.119 177.019 176.870 0.050 0.000 1.237 54 L CA 0.478 55.356 54.840 0.065 0.000 0.905 54 L CB 0.698 42.828 42.059 0.118 0.000 1.149 54 L HN 0.232 nan 8.230 nan 0.000 0.499 55 D N 4.628 125.057 120.400 0.049 0.000 2.472 55 D HA 0.153 4.793 4.640 -0.000 0.000 0.234 55 D C 1.093 177.419 176.300 0.044 0.000 1.088 55 D CA -0.343 53.680 54.000 0.038 0.000 0.882 55 D CB 0.338 41.155 40.800 0.028 0.000 1.037 55 D HN 0.545 nan 8.370 nan 0.000 0.520 56 I N 0.257 120.855 120.570 0.046 0.000 2.830 56 I HA -0.120 4.049 4.170 -0.000 0.000 0.263 56 I C 1.366 177.503 176.117 0.034 0.000 1.230 56 I CA 0.533 61.860 61.300 0.045 0.000 1.480 56 I CB 0.020 38.050 38.000 0.050 0.000 1.095 56 I HN 0.178 nan 8.210 nan 0.000 0.455 57 Q N 1.868 121.686 119.800 0.029 0.000 2.134 57 Q HA 0.159 4.499 4.340 -0.000 0.000 0.195 57 Q C 1.963 177.975 176.000 0.021 0.000 0.958 57 Q CA 1.550 57.367 55.803 0.023 0.000 0.840 57 Q CB 0.014 28.765 28.738 0.021 0.000 0.918 57 Q HN 0.666 nan 8.270 nan 0.000 0.467 58 G N 0.214 109.028 108.800 0.022 0.000 3.651 58 G HA2 0.299 4.259 3.960 -0.000 0.000 0.267 58 G HA3 0.299 4.259 3.960 -0.000 0.000 0.267 58 G C 0.404 175.317 174.900 0.022 0.000 1.009 58 G CA 0.173 45.284 45.100 0.020 0.000 0.866 58 G HN 0.279 nan 8.290 nan 0.000 0.488 59 G N 0.261 109.078 108.800 0.028 0.000 2.432 59 G HA2 0.311 4.271 3.960 -0.000 0.000 0.239 59 G HA3 0.311 4.271 3.960 -0.000 0.000 0.239 59 G C 0.563 175.484 174.900 0.034 0.000 1.291 59 G CA -0.111 45.009 45.100 0.034 0.000 0.863 59 G HN 0.124 nan 8.290 nan 0.000 0.560 60 E N -0.172 120.047 120.200 0.032 0.000 2.285 60 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 60 E C 0.734 177.360 176.600 0.044 0.000 0.997 60 E CA 0.395 56.813 56.400 0.031 0.000 0.845 60 E CB 0.267 29.981 29.700 0.024 0.000 0.782 60 E HN 0.195 nan 8.360 nan 0.000 0.491 61 V N 1.773 121.724 119.914 0.062 0.000 2.577 61 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 61 V C -0.265 175.913 176.094 0.139 0.000 1.042 61 V CA -0.863 61.496 62.300 0.098 0.000 0.872 61 V CB 1.610 33.494 31.823 0.101 0.000 0.998 61 V HN 0.132 nan 8.190 nan 0.000 0.423 62 I N 1.259 121.902 120.570 0.120 0.000 2.892 62 I HA 0.972 5.142 4.170 -0.000 0.000 0.306 62 I C 0.283 176.340 176.117 -0.099 0.000 1.078 62 I CA -0.877 60.462 61.300 0.064 0.000 1.032 62 I CB 2.470 40.472 38.000 0.004 0.000 1.229 62 I HN 0.634 nan 8.210 nan 0.000 0.435 63 G N 5.248 113.810 108.800 -0.397 0.000 2.327 63 G HA2 0.583 4.543 3.960 -0.000 0.000 0.302 63 G HA3 0.583 4.543 3.960 -0.000 0.000 0.302 63 G C -0.706 173.710 174.900 -0.807 0.000 1.113 63 G CA -0.593 43.809 45.100 -1.162 0.000 0.921 63 G HN 0.549 nan 8.290 nan 0.000 0.425 64 L N 2.565 123.500 121.223 -0.480 0.000 2.309 64 L HA 0.333 4.673 4.340 -0.000 0.000 0.282 64 L C 0.132 177.038 176.870 0.060 0.000 1.036 64 L CA -1.107 53.640 54.840 -0.155 0.000 0.806 64 L CB 2.029 44.040 42.059 -0.081 0.000 1.220 64 L HN 0.130 nan 8.230 nan 0.000 0.429 65 V N 3.826 123.867 119.914 0.210 0.000 2.470 65 V HA 0.007 4.127 4.120 -0.000 0.000 0.276 65 V C 0.933 177.119 176.094 0.153 0.000 1.040 65 V CA -0.083 62.400 62.300 0.304 0.000 1.008 65 V CB 1.368 33.256 31.823 0.110 0.000 0.990 65 V HN 0.704 nan 8.190 nan 0.000 0.477 66 V N 1.812 121.828 119.914 0.169 0.000 3.643 66 V HA 0.432 4.552 4.120 -0.000 0.000 0.280 66 V C 0.517 176.663 176.094 0.088 0.000 1.351 66 V CA 0.658 63.015 62.300 0.095 0.000 1.073 66 V CB -0.088 31.781 31.823 0.076 0.000 0.863 66 V HN 0.881 nan 8.190 nan 0.000 0.436 67 S N -0.128 115.653 115.700 0.135 0.000 2.595 67 S HA 0.776 5.245 4.470 -0.000 0.000 0.270 67 S C -0.678 174.030 174.600 0.180 0.000 1.145 67 S CA 0.135 58.401 58.200 0.110 0.000 0.825 67 S CB 1.656 64.911 63.200 0.091 0.000 1.107 67 S HN 1.668 nan 8.310 nan 0.000 0.461 68 S N -0.089 115.695 115.700 0.141 0.000 2.611 68 S HA 0.942 5.412 4.470 -0.000 0.000 0.268 68 S C -0.798 173.950 174.600 0.246 0.000 1.156 68 S CA -0.152 58.202 58.200 0.256 0.000 0.817 68 S CB 1.017 64.347 63.200 0.217 0.000 1.122 68 S HN 2.428 nan 8.310 nan 0.000 0.466 69 S N -0.834 115.117 115.700 0.418 0.000 2.587 69 S HA 0.828 5.298 4.470 -0.000 0.000 0.269 69 S C -1.220 173.600 174.600 0.366 0.000 1.154 69 S CA -0.605 57.801 58.200 0.344 0.000 0.824 69 S CB 1.117 64.422 63.200 0.175 0.000 1.118 69 S HN 2.154 nan 8.310 nan 0.000 0.462 70 C N 1.505 120.880 119.300 0.125 0.000 3.199 70 C HA 0.650 5.110 4.460 -0.000 0.000 0.392 70 C C -2.206 172.473 174.990 -0.519 0.000 1.050 70 C CA -0.290 58.586 59.018 -0.238 0.000 1.222 70 C CB 0.726 28.082 27.740 -0.640 0.000 1.595 70 C HN 0.985 nan 8.230 nan 0.000 0.560 71 D N 2.924 122.925 120.400 -0.665 0.000 2.256 71 D HA 0.496 5.136 4.640 -0.000 0.000 0.246 71 D C -1.369 174.176 176.300 -1.257 0.000 1.042 71 D CA 0.100 53.669 54.000 -0.719 0.000 0.841 71 D CB 1.531 42.037 40.800 -0.489 0.000 1.223 71 D HN 0.573 nan 8.370 nan 0.000 0.470 72 Y N 1.114 120.965 120.300 -0.749 0.000 2.341 72 Y HA 0.293 4.843 4.550 -0.001 0.000 0.338 72 Y C 0.579 176.131 175.900 -0.580 0.000 0.965 72 Y CA -0.791 56.870 58.100 -0.731 0.000 1.108 72 Y CB 1.119 39.262 38.460 -0.529 0.000 1.180 72 Y HN 0.334 nan 8.280 nan 0.000 0.458 73 F N 0.750 120.711 119.950 0.019 0.000 2.602 73 F HA 0.614 5.141 4.527 -0.000 0.000 0.284 73 F C 0.848 176.651 175.800 0.005 0.000 1.111 73 F CA 0.017 58.020 58.000 0.006 0.000 1.405 73 F CB 0.738 39.733 39.000 -0.007 0.000 1.121 73 F HN 0.486 nan 8.300 nan 0.000 0.603 74 A N 0.742 123.652 122.820 0.150 0.000 2.565 74 A HA 0.566 4.886 4.320 -0.000 0.000 0.298 74 A C -2.919 174.689 177.584 0.039 0.000 1.062 74 A CA -1.114 50.967 52.037 0.073 0.000 0.723 74 A CB 0.602 19.655 19.000 0.090 0.000 1.282 74 A HN -0.133 nan 8.150 nan 0.000 0.400 75 P HA 0.610 nan 4.420 nan 0.000 0.282 75 P C -0.168 177.109 177.300 -0.038 0.000 1.259 75 P CA -0.297 62.746 63.100 -0.095 0.000 0.826 75 P CB 1.624 33.060 31.700 -0.440 0.000 1.064 76 V N -1.949 118.032 119.914 0.113 0.000 3.166 76 V HA 1.005 5.124 4.120 -0.000 0.000 0.317 76 V C -0.815 175.415 176.094 0.226 0.000 1.136 76 V CA -1.284 61.099 62.300 0.137 0.000 1.035 76 V CB 1.284 33.174 31.823 0.111 0.000 1.110 76 V HN 0.839 nan 8.190 nan 0.000 0.450 77 A N 1.261 124.195 122.820 0.189 0.000 2.520 77 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 77 A C -0.976 176.679 177.584 0.119 0.000 1.051 77 A CA -0.595 51.549 52.037 0.179 0.000 0.690 77 A CB 1.321 20.429 19.000 0.180 0.000 1.281 77 A HN 1.598 nan 8.150 nan 0.000 0.402 78 F N 4.208 124.157 119.950 -0.002 0.000 2.607 78 F HA 0.396 4.922 4.527 -0.000 0.000 0.374 78 F C -1.376 174.423 175.800 -0.002 0.000 1.104 78 F CA -0.792 57.206 58.000 -0.003 0.000 1.296 78 F CB 0.967 39.945 39.000 -0.036 0.000 1.085 78 F HN 0.340 nan 8.300 nan 0.000 0.584 79 P HA 0.077 nan 4.420 nan 0.000 0.241 79 P C -0.950 176.122 177.300 -0.380 0.000 1.783 79 P CA 0.019 62.447 63.100 -1.119 0.000 1.052 79 P CB 0.136 31.087 31.700 -1.249 0.000 1.594 80 Q N 0.827 120.522 119.800 -0.176 0.000 2.492 80 Q HA 0.215 4.555 4.340 -0.000 0.000 0.238 80 Q C 0.251 176.206 176.000 -0.075 0.000 1.045 80 Q CA -0.008 55.740 55.803 -0.092 0.000 0.934 80 Q CB 0.823 29.544 28.738 -0.029 0.000 1.276 80 Q HN 0.190 nan 8.270 nan 0.000 0.521 81 R N 1.509 121.973 120.500 -0.060 0.000 2.265 81 R HA 0.425 4.765 4.340 -0.000 0.000 0.319 81 R C -0.317 175.950 176.300 -0.055 0.000 1.006 81 R CA -0.271 55.795 56.100 -0.057 0.000 0.880 81 R CB 0.249 30.522 30.300 -0.046 0.000 1.077 81 R HN 0.491 nan 8.270 nan 0.000 0.454 82 I N -2.141 118.372 120.570 -0.094 0.000 3.170 82 I HA 0.638 4.808 4.170 -0.000 0.000 0.312 82 I C -0.657 175.411 176.117 -0.082 0.000 1.085 82 I CA -0.975 60.266 61.300 -0.099 0.000 0.999 82 I CB 2.279 40.153 38.000 -0.209 0.000 1.233 82 I HN 0.477 nan 8.210 nan 0.000 0.467 83 E N 2.521 122.721 120.200 -0.000 0.000 2.311 83 E HA 0.418 4.768 4.350 -0.000 0.000 0.281 83 E C -1.562 175.164 176.600 0.211 0.000 0.905 83 E CA -0.821 55.634 56.400 0.092 0.000 0.778 83 E CB 1.451 31.219 29.700 0.113 0.000 1.240 83 E HN 0.529 nan 8.360 nan 0.000 0.410 84 M N 2.187 121.894 119.600 0.177 0.000 2.233 84 M HA 0.425 4.905 4.480 -0.000 0.000 0.355 84 M C 0.457 176.892 176.300 0.224 0.000 1.191 84 M CA -0.444 54.972 55.300 0.194 0.000 1.101 84 M CB 0.887 33.571 32.600 0.141 0.000 1.592 84 M HN 0.603 nan 8.290 nan 0.000 0.461 85 G N 2.633 111.503 108.800 0.117 0.000 2.388 85 G HA2 0.655 4.615 3.960 -0.000 0.000 0.330 85 G HA3 0.655 4.615 3.960 -0.000 0.000 0.330 85 G C -1.711 173.030 174.900 -0.264 0.000 1.142 85 G CA -0.384 44.550 45.100 -0.277 0.000 0.908 85 G HN 0.595 nan 8.290 nan 0.000 0.473 86 L N 1.901 123.010 121.223 -0.190 0.000 2.410 86 L HA 0.840 5.180 4.340 -0.000 0.000 0.270 86 L C -0.117 176.771 176.870 0.029 0.000 0.983 86 L CA -0.871 53.952 54.840 -0.029 0.000 0.822 86 L CB 1.804 43.806 42.059 -0.095 0.000 1.285 86 L HN 0.838 nan 8.230 nan 0.000 0.409 87 R N 3.319 123.865 120.500 0.076 0.000 2.836 87 R HA 0.872 5.212 4.340 -0.000 0.000 0.269 87 R C -1.855 174.418 176.300 -0.044 0.000 1.010 87 R CA -1.015 55.060 56.100 -0.042 0.000 0.930 87 R CB 1.757 31.984 30.300 -0.122 0.000 1.218 87 R HN 0.310 nan 8.270 nan 0.000 0.473 88 V N 1.814 121.678 119.914 -0.084 0.000 2.394 88 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 88 V C 0.729 176.748 176.094 -0.125 0.000 1.031 88 V CA 0.002 62.230 62.300 -0.120 0.000 0.881 88 V CB 1.171 32.917 31.823 -0.128 0.000 0.982 88 V HN 1.054 nan 8.190 nan 0.000 0.451 89 A N 5.068 127.803 122.820 -0.141 0.000 1.984 89 A HA 0.261 4.581 4.320 -0.000 0.000 0.214 89 A C 0.977 178.499 177.584 -0.103 0.000 1.173 89 A CA 0.741 52.711 52.037 -0.112 0.000 0.673 89 A CB 0.219 19.159 19.000 -0.100 0.000 0.830 89 A HN 0.894 nan 8.150 nan 0.000 0.453 90 R N -1.905 118.519 120.500 -0.126 0.000 2.594 90 R HA 0.669 5.009 4.340 -0.000 0.000 0.265 90 R C -2.057 174.175 176.300 -0.114 0.000 1.070 90 R CA -0.776 55.264 56.100 -0.100 0.000 0.909 90 R CB 0.062 30.314 30.300 -0.080 0.000 1.243 90 R HN 0.260 nan 8.270 nan 0.000 0.455 91 L N 2.096 123.272 121.223 -0.079 0.000 2.349 91 L HA 0.856 5.196 4.340 -0.000 0.000 0.278 91 L C 0.880 177.727 176.870 -0.038 0.000 0.996 91 L CA -0.186 54.615 54.840 -0.065 0.000 0.825 91 L CB 1.542 43.567 42.059 -0.057 0.000 1.243 91 L HN 1.160 nan 8.230 nan 0.000 0.412 92 G N 2.297 111.085 108.800 -0.021 0.000 2.510 92 G HA2 0.088 4.048 3.960 -0.000 0.000 0.280 92 G HA3 0.088 4.048 3.960 -0.000 0.000 0.280 92 G C 0.638 175.539 174.900 0.003 0.000 1.386 92 G CA -0.259 44.839 45.100 -0.003 0.000 1.047 92 G HN 0.639 nan 8.290 nan 0.000 0.527 93 N N -1.076 117.630 118.700 0.011 0.000 2.415 93 N HA -0.083 4.657 4.740 -0.000 0.000 0.176 93 N C 1.723 177.250 175.510 0.028 0.000 1.042 93 N CA 1.370 54.426 53.050 0.010 0.000 0.902 93 N CB 0.296 38.788 38.487 0.008 0.000 0.986 93 N HN 0.424 nan 8.380 nan 0.000 0.447 94 S N -1.623 114.113 115.700 0.060 0.000 2.817 94 S HA 0.160 4.630 4.470 -0.000 0.000 0.262 94 S C 0.314 175.040 174.600 0.210 0.000 1.051 94 S CA -0.569 57.705 58.200 0.123 0.000 1.185 94 S CB 0.069 63.334 63.200 0.109 0.000 1.152 94 S HN 0.174 nan 8.310 nan 0.000 0.653 95 S N 0.773 116.557 115.700 0.140 0.000 2.664 95 S HA 0.863 5.332 4.470 -0.000 0.000 0.304 95 S C -0.726 173.926 174.600 0.087 0.000 1.099 95 S CA -0.541 57.742 58.200 0.139 0.000 1.003 95 S CB 1.792 65.031 63.200 0.065 0.000 1.092 95 S HN 0.990 nan 8.310 nan 0.000 0.525 96 V N 0.928 120.854 119.914 0.020 0.000 2.888 96 V HA 0.607 4.726 4.120 -0.000 0.000 0.309 96 V C -1.486 174.336 176.094 -0.453 0.000 1.114 96 V CA -0.560 61.613 62.300 -0.211 0.000 0.940 96 V CB 1.912 33.580 31.823 -0.259 0.000 1.021 96 V HN 1.140 nan 8.190 nan 0.000 0.426 97 Q N 4.530 124.068 119.800 -0.437 0.000 2.325 97 Q HA 0.517 4.856 4.340 -0.000 0.000 0.262 97 Q C -1.903 173.773 176.000 -0.539 0.000 0.968 97 Q CA -0.561 54.991 55.803 -0.417 0.000 0.877 97 Q CB 1.422 30.045 28.738 -0.193 0.000 1.253 97 Q HN 0.796 nan 8.270 nan 0.000 0.448 98 Y N 1.713 121.802 120.300 -0.351 0.000 2.334 98 Y HA 0.336 4.886 4.550 -0.001 0.000 0.328 98 Y C 0.104 175.842 175.900 -0.270 0.000 1.130 98 Y CA -0.610 57.267 58.100 -0.371 0.000 1.163 98 Y CB 1.289 39.369 38.460 -0.633 0.000 1.207 98 Y HN 0.471 nan 8.280 nan 0.000 0.471 99 E N 3.768 123.953 120.200 -0.025 0.000 2.187 99 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 99 E C -1.486 175.129 176.600 0.024 0.000 0.896 99 E CA -0.732 55.657 56.400 -0.017 0.000 0.766 99 E CB 2.415 32.130 29.700 0.025 0.000 1.142 99 E HN 0.462 nan 8.360 nan 0.000 0.408 100 L N 1.271 122.377 121.223 -0.195 0.000 2.333 100 L HA 0.820 5.160 4.340 -0.000 0.000 0.263 100 L C -0.597 176.055 176.870 -0.364 0.000 1.014 100 L CA -0.699 53.943 54.840 -0.330 0.000 0.820 100 L CB 2.013 43.676 42.059 -0.660 0.000 1.352 100 L HN 0.653 nan 8.230 nan 0.000 0.421 101 A N 1.473 124.015 122.820 -0.463 0.000 2.539 101 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 101 A C -1.814 175.527 177.584 -0.404 0.000 1.073 101 A CA -0.474 51.286 52.037 -0.461 0.000 0.700 101 A CB 1.565 20.131 19.000 -0.723 0.000 1.296 101 A HN 0.639 nan 8.150 nan 0.000 0.405 102 L N 1.171 122.197 121.223 -0.328 0.000 2.295 102 L HA 0.844 5.184 4.340 -0.000 0.000 0.285 102 L C -1.679 174.932 176.870 -0.433 0.000 1.035 102 L CA -0.384 54.358 54.840 -0.163 0.000 0.806 102 L CB 0.758 42.904 42.059 0.144 0.000 1.214 102 L HN 0.629 nan 8.230 nan 0.000 0.426 103 F N 4.295 124.280 119.950 0.058 0.000 2.565 103 F HA 0.432 4.959 4.527 -0.000 0.000 0.313 103 F C -0.306 175.496 175.800 0.003 0.000 1.091 103 F CA -0.710 57.313 58.000 0.039 0.000 0.915 103 F CB 1.677 40.686 39.000 0.016 0.000 1.208 103 F HN 0.203 nan 8.300 nan 0.000 0.453 104 L N 2.274 123.610 121.223 0.188 0.000 2.455 104 L HA 0.083 4.422 4.340 -0.000 0.000 0.272 104 L C 0.745 177.659 176.870 0.074 0.000 1.174 104 L CA 0.059 54.955 54.840 0.095 0.000 0.869 104 L CB 0.521 42.626 42.059 0.076 0.000 1.130 104 L HN 0.670 nan 8.230 nan 0.000 0.474 105 E N 2.762 122.974 120.200 0.020 0.000 2.652 105 E HA -0.060 4.290 4.350 -0.000 0.000 0.255 105 E C 1.106 177.683 176.600 -0.038 0.000 0.952 105 E CA 0.854 57.242 56.400 -0.020 0.000 0.947 105 E CB 0.265 29.945 29.700 -0.033 0.000 0.912 105 E HN 0.831 nan 8.360 nan 0.000 0.489 106 G N 2.673 111.420 108.800 -0.088 0.000 2.189 106 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 106 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 106 G C 0.061 174.905 174.900 -0.093 0.000 0.975 106 G CA 0.632 45.668 45.100 -0.107 0.000 0.644 106 G HN 0.566 nan 8.290 nan 0.000 0.537 107 Q N -1.535 118.235 119.800 -0.051 0.000 2.248 107 Q HA 0.749 5.088 4.340 -0.000 0.000 0.263 107 Q C 1.049 177.054 176.000 0.008 0.000 1.007 107 Q CA -0.008 55.796 55.803 0.001 0.000 0.877 107 Q CB 1.955 30.729 28.738 0.060 0.000 1.315 107 Q HN 0.568 nan 8.270 nan 0.000 0.454 108 R N 0.294 120.818 120.500 0.040 0.000 2.167 108 R HA 0.161 4.501 4.340 -0.000 0.000 0.201 108 R C 0.391 176.816 176.300 0.208 0.000 1.024 108 R CA 0.756 56.865 56.100 0.015 0.000 1.053 108 R CB 0.476 30.769 30.300 -0.012 0.000 0.987 108 R HN 0.656 nan 8.270 nan 0.000 0.493 109 E N 0.340 120.678 120.200 0.231 0.000 2.266 109 E HA 0.486 4.836 4.350 -0.000 0.000 0.277 109 E C -1.208 175.571 176.600 0.299 0.000 1.018 109 E CA -0.421 56.129 56.400 0.250 0.000 0.840 109 E CB 1.508 31.275 29.700 0.111 0.000 1.082 109 E HN 0.425 nan 8.360 nan 0.000 0.395 110 A N 2.974 125.906 122.820 0.188 0.000 2.388 110 A HA 0.118 4.438 4.320 -0.000 0.000 0.257 110 A C 0.754 178.382 177.584 0.073 0.000 1.095 110 A CA -0.553 51.393 52.037 -0.152 0.000 0.791 110 A CB 0.515 19.371 19.000 -0.240 0.000 1.029 110 A HN 0.965 nan 8.150 nan 0.000 0.489 111 C N 1.284 120.592 119.300 0.013 0.000 2.485 111 C HA 0.488 4.947 4.460 -0.000 0.000 0.278 111 C C 1.418 176.501 174.990 0.156 0.000 1.356 111 C CA 1.089 60.195 59.018 0.147 0.000 1.747 111 C CB -1.287 26.541 27.740 0.146 0.000 2.001 111 C HN 1.069 nan 8.230 nan 0.000 0.501 112 A N -1.017 121.831 122.820 0.048 0.000 2.586 112 A HA 0.781 5.100 4.320 -0.000 0.000 0.291 112 A C -1.708 175.801 177.584 -0.125 0.000 1.062 112 A CA 0.280 52.158 52.037 -0.264 0.000 0.666 112 A CB 0.310 19.092 19.000 -0.364 0.000 1.281 112 A HN 0.843 nan 8.150 nan 0.000 0.421 113 A N -0.438 122.252 122.820 -0.216 0.000 2.547 113 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 113 A C -0.099 177.442 177.584 -0.072 0.000 1.056 113 A CA 0.249 52.262 52.037 -0.039 0.000 0.688 113 A CB 1.252 20.358 19.000 0.176 0.000 1.282 113 A HN 2.606 nan 8.150 nan 0.000 0.400 114 G N 0.357 109.086 108.800 -0.118 0.000 2.731 114 G HA2 0.726 4.685 3.960 -0.000 0.000 0.309 114 G HA3 0.726 4.685 3.960 -0.000 0.000 0.309 114 G C -1.361 173.434 174.900 -0.175 0.000 1.273 114 G CA -0.697 44.370 45.100 -0.055 0.000 0.798 114 G HN 0.780 nan 8.290 nan 0.000 0.509 115 R N -1.160 119.344 120.500 0.007 0.000 2.698 115 R HA 0.657 4.997 4.340 -0.000 0.000 0.275 115 R C -1.555 174.907 176.300 0.269 0.000 1.001 115 R CA -0.651 55.476 56.100 0.046 0.000 0.896 115 R CB 2.432 32.775 30.300 0.071 0.000 1.218 115 R HN 0.721 nan 8.270 nan 0.000 0.462 116 F N -0.930 119.074 119.950 0.089 0.000 2.668 116 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 116 F C -1.889 173.996 175.800 0.142 0.000 1.117 116 F CA -1.064 57.025 58.000 0.147 0.000 0.951 116 F CB 1.227 40.350 39.000 0.205 0.000 1.323 116 F HN 0.151 nan 8.300 nan 0.000 0.451 117 V N 2.389 122.481 119.914 0.297 0.000 2.495 117 V HA 0.422 4.541 4.120 -0.000 0.000 0.298 117 V C -0.723 175.552 176.094 0.301 0.000 1.031 117 V CA -0.518 61.848 62.300 0.109 0.000 0.871 117 V CB 1.452 33.326 31.823 0.086 0.000 0.988 117 V HN 0.940 nan 8.190 nan 0.000 0.432 118 H N 2.001 121.118 119.070 0.079 0.000 2.463 118 H HA 0.706 5.262 4.556 -0.000 0.000 0.332 118 H C -1.059 174.222 175.328 -0.077 0.000 1.127 118 H CA -0.777 55.284 56.048 0.021 0.000 1.238 118 H CB 2.183 31.901 29.762 -0.072 0.000 1.478 118 H HN 0.449 nan 8.280 nan 0.000 0.499 119 V N 4.780 124.677 119.914 -0.029 0.000 2.444 119 V HA 0.143 4.263 4.120 -0.000 0.000 0.294 119 V C -0.716 175.295 176.094 -0.138 0.000 1.022 119 V CA -0.724 61.562 62.300 -0.022 0.000 0.850 119 V CB 0.978 32.819 31.823 0.031 0.000 0.992 119 V HN 0.569 nan 8.190 nan 0.000 0.426 120 F N 4.915 124.873 119.950 0.014 0.000 2.421 120 F HA 0.534 5.061 4.527 -0.000 0.000 0.358 120 F C 0.508 176.306 175.800 -0.004 0.000 1.115 120 F CA -0.272 57.722 58.000 -0.010 0.000 1.160 120 F CB 1.349 40.353 39.000 0.008 0.000 1.123 120 F HN 0.436 nan 8.300 nan 0.000 0.508 121 V N 0.420 120.399 119.914 0.108 0.000 3.096 121 V HA 0.510 4.630 4.120 -0.000 0.000 0.319 121 V C -0.197 175.938 176.094 0.070 0.000 1.103 121 V CA -1.147 61.195 62.300 0.071 0.000 1.016 121 V CB 1.772 33.610 31.823 0.026 0.000 1.090 121 V HN 0.690 nan 8.190 nan 0.000 0.449 122 E N 1.349 121.579 120.200 0.050 0.000 2.324 122 E HA 0.135 4.485 4.350 -0.000 0.000 0.271 122 E C 1.036 177.654 176.600 0.029 0.000 1.028 122 E CA -0.180 56.243 56.400 0.039 0.000 0.890 122 E CB 0.841 30.559 29.700 0.030 0.000 1.004 122 E HN 0.758 nan 8.360 nan 0.000 0.431 123 R N 3.439 123.957 120.500 0.029 0.000 2.096 123 R HA -0.278 4.062 4.340 -0.000 0.000 0.240 123 R C 2.311 178.620 176.300 0.014 0.000 1.139 123 R CA 2.415 58.528 56.100 0.021 0.000 0.952 123 R CB -0.133 30.180 30.300 0.022 0.000 0.854 123 R HN 0.567 nan 8.270 nan 0.000 0.436 124 R N 0.117 120.626 120.500 0.014 0.000 2.119 124 R HA -0.027 4.313 4.340 -0.000 0.000 0.222 124 R C 2.167 178.473 176.300 0.010 0.000 1.088 124 R CA 1.683 57.789 56.100 0.011 0.000 0.984 124 R CB -1.010 29.296 30.300 0.011 0.000 0.884 124 R HN 0.658 nan 8.270 nan 0.000 0.447 125 S N -2.284 113.423 115.700 0.012 0.000 2.503 125 S HA 0.177 4.647 4.470 -0.000 0.000 0.215 125 S C 1.148 175.754 174.600 0.011 0.000 1.003 125 S CA 0.778 58.984 58.200 0.011 0.000 0.910 125 S CB 0.357 63.565 63.200 0.013 0.000 0.790 125 S HN 0.566 nan 8.310 nan 0.000 0.514 126 S N 0.549 116.256 115.700 0.012 0.000 3.261 126 S HA -0.153 4.316 4.470 -0.000 0.000 0.287 126 S C 0.137 174.745 174.600 0.014 0.000 1.281 126 S CA 0.427 58.633 58.200 0.010 0.000 1.053 126 S CB -1.176 62.027 63.200 0.005 0.000 1.251 126 S HN 0.691 nan 8.310 nan 0.000 0.659 127 R N 1.246 121.757 120.500 0.019 0.000 2.308 127 R HA 0.333 4.673 4.340 -0.000 0.000 0.305 127 R C -2.692 173.627 176.300 0.033 0.000 1.053 127 R CA -1.941 54.173 56.100 0.022 0.000 0.957 127 R CB 0.449 30.761 30.300 0.020 0.000 1.022 127 R HN 0.102 nan 8.270 nan 0.000 0.461 128 P HA -0.040 nan 4.420 nan 0.000 0.265 128 P C -0.774 176.558 177.300 0.053 0.000 1.193 128 P CA 0.147 63.279 63.100 0.053 0.000 0.765 128 P CB 0.796 32.524 31.700 0.046 0.000 0.823 129 V N 2.539 122.497 119.914 0.072 0.000 3.141 129 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 129 V C -0.735 175.391 176.094 0.053 0.000 1.157 129 V CA -1.291 61.042 62.300 0.055 0.000 1.041 129 V CB 2.157 34.012 31.823 0.054 0.000 1.071 129 V HN 0.631 nan 8.190 nan 0.000 0.441 130 A N 3.668 126.502 122.820 0.023 0.000 2.546 130 A HA 0.399 4.718 4.320 -0.000 0.000 0.243 130 A C 0.111 177.672 177.584 -0.037 0.000 1.063 130 A CA 0.080 52.117 52.037 -0.001 0.000 0.757 130 A CB -0.479 18.513 19.000 -0.013 0.000 0.991 130 A HN 0.742 nan 8.150 nan 0.000 0.503 131 I N 4.161 124.681 120.570 -0.083 0.000 2.742 131 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 131 I C -1.788 174.203 176.117 -0.210 0.000 1.186 131 I CA -0.911 60.234 61.300 -0.258 0.000 1.417 131 I CB 0.081 37.880 38.000 -0.336 0.000 1.377 131 I HN 0.443 nan 8.210 nan 0.000 0.556 132 P HA -0.068 nan 4.420 nan 0.000 0.265 132 P C 0.358 177.582 177.300 -0.127 0.000 1.187 132 P CA -0.040 62.978 63.100 -0.136 0.000 0.766 132 P CB 0.592 32.220 31.700 -0.120 0.000 0.820 133 Q N 2.288 122.041 119.800 -0.079 0.000 2.082 133 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 133 Q C 2.018 177.983 176.000 -0.059 0.000 1.002 133 Q CA 2.395 58.161 55.803 -0.061 0.000 0.868 133 Q CB -0.873 27.841 28.738 -0.040 0.000 0.931 133 Q HN 0.385 nan 8.270 nan 0.000 0.414 134 E N -0.617 119.550 120.200 -0.055 0.000 2.110 134 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 134 E C 2.028 178.596 176.600 -0.053 0.000 0.988 134 E CA 1.183 57.555 56.400 -0.047 0.000 0.804 134 E CB -0.410 29.266 29.700 -0.039 0.000 0.745 134 E HN 0.527 nan 8.360 nan 0.000 0.458 135 L N -0.387 120.784 121.223 -0.085 0.000 2.027 135 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 135 L C 2.850 179.684 176.870 -0.060 0.000 1.074 135 L CA 1.479 56.267 54.840 -0.086 0.000 0.745 135 L CB -0.613 41.318 42.059 -0.214 0.000 0.898 135 L HN 0.180 nan 8.230 nan 0.000 0.433 136 R N 0.102 120.543 120.500 -0.098 0.000 2.117 136 R HA -0.184 4.155 4.340 -0.000 0.000 0.243 136 R C 1.902 178.192 176.300 -0.017 0.000 1.143 136 R CA 1.579 57.642 56.100 -0.062 0.000 0.968 136 R CB -0.330 29.927 30.300 -0.071 0.000 0.863 136 R HN 0.422 nan 8.270 nan 0.000 0.444 137 D N -0.036 120.354 120.400 -0.017 0.000 2.144 137 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 137 D C 1.636 177.953 176.300 0.029 0.000 0.978 137 D CA 1.379 55.379 54.000 -0.000 0.000 0.833 137 D CB 0.087 40.880 40.800 -0.011 0.000 0.961 137 D HN 0.272 nan 8.370 nan 0.000 0.470 138 A N 0.375 123.222 122.820 0.044 0.000 1.975 138 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 138 A C 2.343 180.090 177.584 0.270 0.000 1.170 138 A CA 0.193 52.297 52.037 0.112 0.000 0.656 138 A CB -0.433 18.570 19.000 0.004 0.000 0.821 138 A HN 0.146 nan 8.150 nan 0.000 0.449 139 L N -0.472 120.867 121.223 0.194 0.000 2.131 139 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 139 L C 2.997 179.905 176.870 0.064 0.000 1.092 139 L CA 0.964 55.891 54.840 0.144 0.000 0.759 139 L CB -0.633 41.480 42.059 0.090 0.000 0.903 139 L HN 0.410 nan 8.230 nan 0.000 0.435 140 A N 0.487 123.337 122.820 0.051 0.000 1.940 140 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 140 A C 2.534 180.137 177.584 0.032 0.000 1.176 140 A CA 1.744 53.795 52.037 0.024 0.000 0.631 140 A CB -0.674 18.337 19.000 0.017 0.000 0.814 140 A HN 0.408 nan 8.150 nan 0.000 0.446 141 A N -0.881 121.981 122.820 0.071 0.000 2.125 141 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 141 A C 1.838 179.437 177.584 0.024 0.000 1.156 141 A CA 1.337 53.420 52.037 0.077 0.000 0.671 141 A CB -0.401 18.689 19.000 0.150 0.000 0.794 141 A HN 0.493 nan 8.150 nan 0.000 0.459 142 L N -1.006 120.200 121.223 -0.029 0.000 2.693 142 L HA 0.109 4.449 4.340 -0.000 0.000 0.235 142 L C 0.543 177.367 176.870 -0.076 0.000 1.127 142 L CA -0.228 54.550 54.840 -0.105 0.000 0.914 142 L CB -0.015 41.915 42.059 -0.215 0.000 1.193 142 L HN 0.411 nan 8.230 nan 0.000 0.502 143 Q N -0.253 119.518 119.800 -0.048 0.000 2.354 143 Q HA 0.109 4.449 4.340 -0.000 0.000 0.244 143 Q C 0.451 176.423 176.000 -0.047 0.000 0.969 143 Q CA -0.030 55.742 55.803 -0.051 0.000 0.885 143 Q CB 1.441 30.156 28.738 -0.038 0.000 1.241 143 Q HN -0.039 nan 8.270 nan 0.000 0.461 144 S N 0.610 116.276 115.700 -0.056 0.000 2.601 144 S HA 0.171 4.640 4.470 -0.000 0.000 0.244 144 S C 0.399 174.964 174.600 -0.057 0.000 1.001 144 S CA -0.063 58.094 58.200 -0.071 0.000 0.984 144 S CB 0.011 63.156 63.200 -0.091 0.000 0.842 144 S HN 0.704 nan 8.310 nan 0.000 0.474 145 S N 0.000 115.676 115.700 -0.040 0.000 2.498 145 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 145 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 145 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517