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 2cns_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 N N 0.198 118.876 118.700 -0.037 0.000 2.342 2 N HA 0.756 5.497 4.740 0.000 0.000 0.293 2 N C -1.710 173.757 175.510 -0.072 0.000 1.026 2 N CA -0.590 52.415 53.050 -0.074 0.000 0.857 2 N CB 2.505 40.937 38.487 -0.093 0.000 1.256 2 N HN 0.628 nan 8.380 nan 0.000 0.484 3 T N 1.753 116.258 114.554 -0.081 0.000 2.879 3 T HA 0.444 4.795 4.350 0.000 0.000 0.290 3 T C -0.300 174.352 174.700 -0.080 0.000 0.993 3 T CA -0.420 61.644 62.100 -0.060 0.000 0.975 3 T CB 0.839 69.691 68.868 -0.027 0.000 0.981 3 T HN 0.246 nan 8.240 nan 0.000 0.439 4 I N 3.364 123.880 120.570 -0.090 0.000 2.385 4 I HA 0.592 4.762 4.170 0.000 0.000 0.294 4 I C 0.389 176.505 176.117 -0.001 0.000 0.988 4 I CA -0.139 61.112 61.300 -0.081 0.000 1.265 4 I CB 1.380 39.261 38.000 -0.198 0.000 1.388 4 I HN 0.764 nan 8.210 nan 0.000 0.480 5 S N 5.990 121.699 115.700 0.016 0.000 2.596 5 S HA 0.532 5.002 4.470 0.000 0.000 0.270 5 S C -0.663 173.966 174.600 0.048 0.000 1.155 5 S CA -1.012 57.208 58.200 0.034 0.000 0.827 5 S CB 1.333 64.548 63.200 0.025 0.000 1.130 5 S HN 0.291 nan 8.310 nan 0.000 0.467 6 I N 1.749 122.349 120.570 0.050 0.000 2.752 6 I HA 0.037 4.207 4.170 0.000 0.000 0.289 6 I C 0.189 176.337 176.117 0.051 0.000 1.197 6 I CA -0.161 61.172 61.300 0.055 0.000 1.432 6 I CB 0.103 38.133 38.000 0.049 0.000 1.359 6 I HN 0.755 nan 8.210 nan 0.000 0.571 7 L N 8.285 129.543 121.223 0.058 0.000 2.407 7 L HA 0.125 4.465 4.340 0.000 0.000 0.282 7 L C 0.701 177.581 176.870 0.018 0.000 1.110 7 L CA 0.352 55.217 54.840 0.042 0.000 0.863 7 L CB 0.311 42.398 42.059 0.046 0.000 1.207 7 L HN 0.764 nan 8.230 nan 0.000 0.454 8 S N 1.884 117.595 115.700 0.019 0.000 2.738 8 S HA 0.393 4.863 4.470 0.000 0.000 0.284 8 S C 1.172 175.779 174.600 0.011 0.000 1.146 8 S CA -0.003 58.206 58.200 0.016 0.000 0.997 8 S CB 1.183 64.398 63.200 0.025 0.000 1.081 8 S HN 0.634 nan 8.310 nan 0.000 0.553 9 T N 1.907 116.473 114.554 0.020 0.000 2.624 9 T HA -0.166 4.185 4.350 0.000 0.000 0.268 9 T C 2.094 176.831 174.700 0.061 0.000 1.041 9 T CA 2.593 64.717 62.100 0.039 0.000 1.159 9 T CB -1.410 67.483 68.868 0.042 0.000 0.863 9 T HN 0.976 nan 8.240 nan 0.000 0.434 10 T N 0.439 115.025 114.554 0.053 0.000 2.929 10 T HA -0.117 4.233 4.350 0.000 0.000 0.271 10 T C 1.411 176.149 174.700 0.063 0.000 1.085 10 T CA 1.203 63.340 62.100 0.061 0.000 1.125 10 T CB -0.359 68.537 68.868 0.047 0.000 0.874 10 T HN 0.231 nan 8.240 nan 0.000 0.494 11 D N 1.172 121.602 120.400 0.048 0.000 2.269 11 D HA 0.103 4.743 4.640 0.000 0.000 0.208 11 D C 2.036 178.365 176.300 0.048 0.000 0.963 11 D CA 0.385 54.412 54.000 0.046 0.000 0.864 11 D CB -0.190 40.630 40.800 0.032 0.000 0.936 11 D HN 0.409 nan 8.370 nan 0.000 0.505 12 L N 0.782 122.033 121.223 0.046 0.000 2.046 12 L HA -0.127 4.213 4.340 0.000 0.000 0.208 12 L C -0.423 176.513 176.870 0.109 0.000 1.077 12 L CA 1.207 56.061 54.840 0.023 0.000 0.747 12 L CB -1.570 40.456 42.059 -0.055 0.000 0.896 12 L HN 0.036 nan 8.230 nan 0.000 0.432 13 P HA -0.190 nan 4.420 nan 0.000 0.215 13 P C 1.471 178.876 177.300 0.174 0.000 1.153 13 P CA 1.824 65.067 63.100 0.238 0.000 0.853 13 P CB 0.012 31.831 31.700 0.198 0.000 0.788 14 A N -0.267 122.621 122.820 0.114 0.000 1.930 14 A HA -0.030 4.290 4.320 0.000 0.000 0.217 14 A C 2.296 179.926 177.584 0.077 0.000 1.175 14 A CA 1.832 53.922 52.037 0.088 0.000 0.627 14 A CB -1.521 17.527 19.000 0.081 0.000 0.815 14 A HN 0.184 nan 8.150 nan 0.000 0.443 15 A N -1.088 121.764 122.820 0.054 0.000 1.898 15 A HA -0.178 4.142 4.320 0.000 0.000 0.216 15 A C 2.119 179.610 177.584 -0.154 0.000 1.181 15 A CA 1.276 53.296 52.037 -0.029 0.000 0.620 15 A CB -0.980 17.869 19.000 -0.252 0.000 0.819 15 A HN 0.874 nan 8.150 nan 0.000 0.442 16 W N 0.585 121.592 121.300 -0.489 0.000 2.342 16 W HA -0.220 4.440 4.660 0.000 0.000 0.297 16 W C 1.849 178.159 176.519 -0.350 0.000 1.213 16 W CA 1.729 58.593 57.345 -0.802 0.000 1.251 16 W CB -0.104 28.990 29.460 -0.610 0.000 1.136 16 W HN 0.363 nan 8.180 nan 0.000 0.526 17 Q N 0.876 120.533 119.800 -0.238 0.000 2.030 17 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 17 Q C 2.245 178.131 176.000 -0.190 0.000 0.986 17 Q CA 2.158 57.812 55.803 -0.248 0.000 0.843 17 Q CB -1.129 27.563 28.738 -0.076 0.000 0.904 17 Q HN 0.488 nan 8.270 nan 0.000 0.420 18 I N 0.672 121.228 120.570 -0.024 0.000 2.163 18 I HA -0.309 3.861 4.170 0.000 0.000 0.243 18 I C 2.457 178.620 176.117 0.078 0.000 1.085 18 I CA 1.413 62.769 61.300 0.092 0.000 1.347 18 I CB -0.291 37.881 38.000 0.286 0.000 1.044 18 I HN 0.236 nan 8.210 nan 0.000 0.408 19 E N 1.159 121.431 120.200 0.120 0.000 2.065 19 E HA -0.338 4.012 4.350 0.000 0.000 0.201 19 E C 2.109 178.646 176.600 -0.104 0.000 1.016 19 E CA 2.032 58.488 56.400 0.093 0.000 0.818 19 E CB -0.230 29.382 29.700 -0.147 0.000 0.749 19 E HN 0.378 nan 8.360 nan 0.000 0.453 20 Q N -0.447 119.120 119.800 -0.389 0.000 2.084 20 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 20 Q C 2.211 178.083 176.000 -0.214 0.000 0.978 20 Q CA 1.744 57.313 55.803 -0.391 0.000 0.844 20 Q CB 0.012 28.377 28.738 -0.621 0.000 0.898 20 Q HN 0.185 nan 8.270 nan 0.000 0.426 21 R N -1.215 119.179 120.500 -0.177 0.000 2.193 21 R HA 0.038 4.378 4.340 0.000 0.000 0.213 21 R C 1.741 177.980 176.300 -0.102 0.000 1.055 21 R CA 0.964 56.990 56.100 -0.124 0.000 0.995 21 R CB 0.106 30.347 30.300 -0.099 0.000 0.893 21 R HN 0.202 nan 8.270 nan 0.000 0.459 22 A N -0.280 122.486 122.820 -0.089 0.000 1.963 22 A HA 0.107 4.427 4.320 0.000 0.000 0.207 22 A C 0.375 177.850 177.584 -0.181 0.000 1.243 22 A CA 0.104 52.059 52.037 -0.137 0.000 0.728 22 A CB 0.084 18.982 19.000 -0.169 0.000 0.895 22 A HN 0.131 nan 8.150 nan 0.000 0.467 23 H N -0.576 118.437 119.070 -0.096 0.000 2.548 23 H HA 0.432 4.988 4.556 0.000 0.000 0.331 23 H C 1.203 176.477 175.328 -0.090 0.000 1.093 23 H CA 0.389 56.396 56.048 -0.067 0.000 1.367 23 H CB 1.677 31.414 29.762 -0.042 0.000 1.455 23 H HN 0.303 nan 8.280 nan 0.000 0.519 24 A N 3.904 126.738 122.820 0.024 0.000 2.014 24 A HA -0.041 4.279 4.320 0.000 0.000 0.218 24 A C 0.306 177.619 177.584 -0.451 0.000 1.163 24 A CA 0.801 52.719 52.037 -0.198 0.000 0.652 24 A CB 0.001 18.887 19.000 -0.190 0.000 0.808 24 A HN 0.468 nan 8.150 nan 0.000 0.449 25 F N 0.341 120.342 119.950 0.085 0.000 2.550 25 F HA 0.365 4.892 4.527 0.000 0.000 0.348 25 F C -2.564 173.313 175.800 0.129 0.000 1.219 25 F CA -2.543 55.514 58.000 0.096 0.000 1.203 25 F CB 0.812 39.864 39.000 0.088 0.000 1.436 25 F HN -0.044 nan 8.300 nan 0.000 0.541 26 P HA -0.049 nan 4.420 nan 0.000 0.269 26 P C -0.233 177.289 177.300 0.370 0.000 1.215 26 P CA -0.259 62.941 63.100 0.166 0.000 0.780 26 P CB 0.580 32.304 31.700 0.040 0.000 0.898 27 W N 1.207 122.632 121.300 0.208 0.000 2.187 27 W HA 0.090 4.751 4.660 0.000 0.000 0.348 27 W C 0.949 177.703 176.519 0.392 0.000 1.282 27 W CA -0.465 57.052 57.345 0.286 0.000 1.271 27 W CB -0.821 28.850 29.460 0.352 0.000 1.170 27 W HN 0.341 nan 8.180 nan 0.000 0.583 28 S N 0.398 116.384 115.700 0.477 0.000 2.585 28 S HA 0.015 4.485 4.470 0.000 0.000 0.273 28 S C 1.125 175.880 174.600 0.259 0.000 1.339 28 S CA -0.144 58.277 58.200 0.368 0.000 1.028 28 S CB 1.244 64.559 63.200 0.192 0.000 0.906 28 S HN 0.576 nan 8.310 nan 0.000 0.528 29 E N 1.897 122.107 120.200 0.017 0.000 2.065 29 E HA -0.292 4.058 4.350 0.000 0.000 0.201 29 E C 1.484 178.080 176.600 -0.008 0.000 1.016 29 E CA 2.007 58.160 56.400 -0.412 0.000 0.818 29 E CB -0.233 29.276 29.700 -0.319 0.000 0.749 29 E HN 0.723 nan 8.360 nan 0.000 0.453 30 K N -0.024 120.376 120.400 0.001 0.000 1.980 30 K HA -0.178 4.142 4.320 0.000 0.000 0.223 30 K C 2.264 178.874 176.600 0.017 0.000 1.052 30 K CA 2.303 58.591 56.287 0.002 0.000 0.974 30 K CB -1.148 31.339 32.500 -0.021 0.000 0.734 30 K HN 0.119 nan 8.250 nan 0.000 0.447 31 T N 0.715 115.258 114.554 -0.019 0.000 2.680 31 T HA -0.231 4.119 4.350 0.000 0.000 0.268 31 T C 1.607 176.259 174.700 -0.079 0.000 1.033 31 T CA 1.833 63.848 62.100 -0.141 0.000 1.152 31 T CB -0.491 68.241 68.868 -0.227 0.000 0.859 31 T HN 0.221 nan 8.240 nan 0.000 0.452 32 F N 0.369 120.330 119.950 0.019 0.000 2.186 32 F HA 0.072 4.600 4.527 0.000 0.000 0.299 32 F C 1.465 177.145 175.800 -0.199 0.000 1.090 32 F CA 0.927 58.972 58.000 0.075 0.000 1.307 32 F CB -0.225 38.768 39.000 -0.013 0.000 1.019 32 F HN 0.118 nan 8.300 nan 0.000 0.489 33 F N -0.574 119.300 119.950 -0.127 0.000 2.789 33 F HA 0.218 4.745 4.527 0.000 0.000 0.300 33 F C 2.350 178.001 175.800 -0.250 0.000 1.132 33 F CA 0.717 58.596 58.000 -0.202 0.000 1.404 33 F CB -0.603 38.309 39.000 -0.148 0.000 1.114 33 F HN -0.030 nan 8.300 nan 0.000 0.584 34 G N -0.856 107.869 108.800 -0.125 0.000 3.042 34 G HA2 -0.071 3.889 3.960 0.000 0.000 0.212 34 G HA3 -0.071 3.889 3.960 0.000 0.000 0.212 34 G C 0.365 175.059 174.900 -0.343 0.000 1.166 34 G CA -0.141 44.847 45.100 -0.187 0.000 0.767 34 G HN 0.180 nan 8.290 nan 0.000 0.546 35 N N 0.532 118.932 118.700 -0.501 0.000 3.170 35 N HA 0.443 5.183 4.740 0.000 0.000 0.305 35 N C -0.581 174.219 175.510 -1.183 0.000 1.499 35 N CA -0.074 52.490 53.050 -0.810 0.000 1.110 35 N CB 0.780 38.982 38.487 -0.474 0.000 1.390 35 N HN 0.068 nan 8.380 nan 0.000 0.508 36 Q N -0.455 118.691 119.800 -1.089 0.000 2.482 36 Q HA 0.731 5.071 4.340 0.000 0.000 0.286 36 Q C 0.183 176.020 176.000 -0.271 0.000 1.007 36 Q CA -0.025 55.408 55.803 -0.616 0.000 0.801 36 Q CB 1.994 30.526 28.738 -0.344 0.000 1.455 36 Q HN 0.318 nan 8.270 nan 0.000 0.398 37 G N 1.004 109.788 108.800 -0.026 0.000 2.484 37 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 37 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 37 G C -1.004 174.028 174.900 0.219 0.000 1.250 37 G CA -0.122 45.029 45.100 0.086 0.000 0.926 37 G HN 0.899 nan 8.290 nan 0.000 0.581 38 E N 1.254 121.555 120.200 0.168 0.000 2.415 38 E HA 0.457 4.808 4.350 0.000 0.000 0.263 38 E C 0.809 177.485 176.600 0.127 0.000 0.995 38 E CA 0.470 56.948 56.400 0.129 0.000 0.915 38 E CB 0.380 30.124 29.700 0.073 0.000 0.951 38 E HN 0.878 nan 8.360 nan 0.000 0.449 39 R N 0.449 120.982 120.500 0.055 0.000 3.840 39 R HA -0.215 4.125 4.340 0.000 0.000 0.464 39 R C -0.787 175.436 176.300 -0.129 0.000 0.986 39 R CA 1.295 57.368 56.100 -0.046 0.000 1.305 39 R CB -2.028 28.211 30.300 -0.102 0.000 1.950 39 R HN 0.624 nan 8.270 nan 0.000 0.526 40 Y N 0.618 120.957 120.300 0.066 0.000 2.313 40 Y HA 0.350 4.900 4.550 0.000 0.000 0.332 40 Y C 0.540 176.483 175.900 0.072 0.000 1.071 40 Y CA -0.739 57.412 58.100 0.085 0.000 1.169 40 Y CB 1.051 39.551 38.460 0.067 0.000 1.192 40 Y HN 0.001 nan 8.280 nan 0.000 0.487 41 L N 5.763 127.118 121.223 0.220 0.000 2.426 41 L HA 0.456 4.797 4.340 0.000 0.000 0.255 41 L C -1.187 175.796 176.870 0.189 0.000 1.080 41 L CA -0.442 54.494 54.840 0.161 0.000 0.960 41 L CB -0.579 41.545 42.059 0.109 0.000 1.326 41 L HN 0.515 nan 8.230 nan 0.000 0.441 42 N N 4.706 123.515 118.700 0.182 0.000 2.455 42 N HA 0.546 5.286 4.740 0.000 0.000 0.280 42 N C -0.907 174.684 175.510 0.134 0.000 1.055 42 N CA -0.167 52.984 53.050 0.167 0.000 0.961 42 N CB 1.872 40.426 38.487 0.112 0.000 1.121 42 N HN 0.455 nan 8.380 nan 0.000 0.476 43 L N 1.095 122.412 121.223 0.157 0.000 2.341 43 L HA 0.573 4.913 4.340 0.000 0.000 0.267 43 L C 0.279 177.239 176.870 0.150 0.000 1.009 43 L CA -0.984 53.933 54.840 0.128 0.000 0.819 43 L CB 1.970 44.096 42.059 0.112 0.000 1.323 43 L HN 0.475 nan 8.230 nan 0.000 0.425 44 K N 1.525 121.987 120.400 0.103 0.000 2.340 44 K HA 0.774 5.094 4.320 0.000 0.000 0.244 44 K C -1.472 175.139 176.600 0.017 0.000 0.973 44 K CA -0.856 55.490 56.287 0.099 0.000 0.828 44 K CB 2.873 35.430 32.500 0.095 0.000 1.226 44 K HN 0.505 nan 8.250 nan 0.000 0.437 45 L N 1.937 123.147 121.223 -0.023 0.000 2.349 45 L HA 0.403 4.743 4.340 0.000 0.000 0.278 45 L C -1.068 175.724 176.870 -0.131 0.000 0.996 45 L CA -0.292 54.489 54.840 -0.098 0.000 0.825 45 L CB 2.012 43.986 42.059 -0.142 0.000 1.243 45 L HN 1.001 nan 8.230 nan 0.000 0.412 46 T N 2.010 116.492 114.554 -0.119 0.000 2.767 46 T HA 0.753 5.103 4.350 0.000 0.000 0.284 46 T C -0.092 174.505 174.700 -0.171 0.000 0.973 46 T CA -0.573 61.445 62.100 -0.137 0.000 0.996 46 T CB 1.631 70.460 68.868 -0.064 0.000 0.927 46 T HN 0.697 nan 8.240 nan 0.000 0.456 47 A N 4.000 126.659 122.820 -0.267 0.000 2.260 47 A HA 0.503 4.823 4.320 0.000 0.000 0.308 47 A C 0.359 177.911 177.584 -0.053 0.000 1.254 47 A CA -0.852 51.065 52.037 -0.199 0.000 0.874 47 A CB -0.201 18.577 19.000 -0.370 0.000 1.153 47 A HN 0.962 nan 8.150 nan 0.000 0.527 48 D N 3.784 124.178 120.400 -0.011 0.000 4.554 48 D HA -0.208 4.432 4.640 0.000 0.000 0.185 48 D C -0.432 175.885 176.300 0.028 0.000 1.202 48 D CA 1.520 55.531 54.000 0.018 0.000 0.870 48 D CB -0.672 40.152 40.800 0.040 0.000 1.028 48 D HN 0.753 nan 8.370 nan 0.000 0.550 49 D N -1.572 118.836 120.400 0.013 0.000 2.978 49 D HA -0.260 4.380 4.640 0.000 0.000 0.205 49 D C 0.514 176.834 176.300 0.033 0.000 1.093 49 D CA 1.475 55.489 54.000 0.022 0.000 1.006 49 D CB -0.883 39.935 40.800 0.030 0.000 1.116 49 D HN 0.668 nan 8.370 nan 0.000 0.419 50 R N 0.086 120.606 120.500 0.034 0.000 2.599 50 R HA 0.507 4.847 4.340 0.000 0.000 0.295 50 R C -0.176 176.106 176.300 -0.030 0.000 0.963 50 R CA -0.715 55.421 56.100 0.059 0.000 0.883 50 R CB 1.321 31.727 30.300 0.176 0.000 1.171 50 R HN 0.035 nan 8.270 nan 0.000 0.450 51 M N 4.236 123.837 119.600 0.002 0.000 2.227 51 M HA 0.139 4.619 4.480 0.000 0.000 0.349 51 M C 0.033 176.267 176.300 -0.110 0.000 1.443 51 M CA 0.438 55.716 55.300 -0.037 0.000 1.110 51 M CB 1.215 33.842 32.600 0.045 0.000 1.773 51 M HN 0.894 nan 8.290 nan 0.000 0.463 52 A N 4.494 127.111 122.820 -0.338 0.000 2.014 52 A HA 0.635 4.955 4.320 0.000 0.000 0.210 52 A C 0.562 178.048 177.584 -0.163 0.000 1.188 52 A CA 0.826 52.536 52.037 -0.545 0.000 0.731 52 A CB 0.239 18.552 19.000 -1.145 0.000 0.858 52 A HN 0.871 nan 8.150 nan 0.000 0.464 53 A N -1.171 121.587 122.820 -0.103 0.000 2.612 53 A HA 0.672 4.992 4.320 0.000 0.000 0.293 53 A C -0.964 176.649 177.584 0.048 0.000 1.075 53 A CA -0.366 51.623 52.037 -0.080 0.000 0.680 53 A CB 0.511 19.426 19.000 -0.142 0.000 1.279 53 A HN 1.250 nan 8.150 nan 0.000 0.411 54 F N -1.506 118.456 119.950 0.020 0.000 2.664 54 F HA 0.968 5.495 4.527 0.000 0.000 0.317 54 F C -0.375 175.464 175.800 0.066 0.000 1.108 54 F CA -0.953 57.074 58.000 0.046 0.000 0.957 54 F CB 1.500 40.549 39.000 0.081 0.000 1.365 54 F HN 1.387 nan 8.300 nan 0.000 0.475 55 A N 2.162 125.210 122.820 0.381 0.000 2.488 55 A HA 0.719 5.039 4.320 0.000 0.000 0.295 55 A C -1.920 175.878 177.584 0.357 0.000 1.045 55 A CA -0.611 51.592 52.037 0.276 0.000 0.703 55 A CB 1.148 20.233 19.000 0.142 0.000 1.271 55 A HN 0.683 nan 8.150 nan 0.000 0.400 56 I N 2.635 123.438 120.570 0.389 0.000 2.328 56 I HA 0.457 4.627 4.170 0.000 0.000 0.287 56 I C -0.192 176.206 176.117 0.469 0.000 1.012 56 I CA 0.067 61.620 61.300 0.422 0.000 1.195 56 I CB 0.638 38.925 38.000 0.479 0.000 1.350 56 I HN 0.572 nan 8.210 nan 0.000 0.464 57 T N 6.057 120.864 114.554 0.421 0.000 2.861 57 T HA 0.391 4.741 4.350 0.000 0.000 0.287 57 T C -0.416 174.421 174.700 0.229 0.000 1.003 57 T CA -0.595 61.676 62.100 0.284 0.000 0.977 57 T CB 2.571 71.538 68.868 0.165 0.000 0.996 57 T HN 0.521 nan 8.240 nan 0.000 0.448 58 Q N 2.069 121.916 119.800 0.077 0.000 2.333 58 Q HA 0.637 4.977 4.340 0.000 0.000 0.267 58 Q C -1.510 174.443 176.000 -0.078 0.000 1.012 58 Q CA -0.719 54.994 55.803 -0.149 0.000 0.824 58 Q CB 1.455 30.072 28.738 -0.202 0.000 1.290 58 Q HN 0.470 nan 8.270 nan 0.000 0.449 59 V N 4.451 124.316 119.914 -0.082 0.000 2.328 59 V HA 0.395 4.515 4.120 0.000 0.000 0.278 59 V C -0.516 175.559 176.094 -0.033 0.000 1.021 59 V CA -0.563 61.718 62.300 -0.031 0.000 0.838 59 V CB 1.381 33.198 31.823 -0.010 0.000 0.999 59 V HN 0.554 nan 8.190 nan 0.000 0.447 60 V N 6.429 126.335 119.914 -0.013 0.000 2.487 60 V HA 0.528 4.648 4.120 0.000 0.000 0.298 60 V C 0.688 176.786 176.094 0.006 0.000 1.028 60 V CA -0.553 61.741 62.300 -0.010 0.000 0.860 60 V CB 1.297 33.111 31.823 -0.015 0.000 0.991 60 V HN 0.849 nan 8.190 nan 0.000 0.427 61 L N 2.280 123.505 121.223 0.005 0.000 5.352 61 L HA -0.306 4.034 4.340 0.000 0.000 0.053 61 L C 1.155 178.037 176.870 0.019 0.000 2.872 61 L CA 1.898 56.745 54.840 0.011 0.000 1.575 61 L CB -0.779 41.288 42.059 0.013 0.000 2.871 61 L HN 0.978 nan 8.230 nan 0.000 0.934 62 D N -0.441 119.976 120.400 0.029 0.000 2.501 62 D HA 0.252 4.892 4.640 0.000 0.000 0.226 62 D C -0.029 176.300 176.300 0.048 0.000 1.198 62 D CA -0.037 53.982 54.000 0.031 0.000 0.830 62 D CB 0.257 41.072 40.800 0.025 0.000 1.014 62 D HN 0.609 nan 8.370 nan 0.000 0.496 63 E N -0.340 119.901 120.200 0.069 0.000 2.336 63 E HA 0.784 5.134 4.350 0.000 0.000 0.267 63 E C -1.166 175.495 176.600 0.101 0.000 0.906 63 E CA -1.405 55.070 56.400 0.125 0.000 0.781 63 E CB 2.382 32.227 29.700 0.242 0.000 1.261 63 E HN 0.151 nan 8.360 nan 0.000 0.436 64 A N 0.761 123.661 122.820 0.132 0.000 2.556 64 A HA 0.741 5.061 4.320 0.000 0.000 0.294 64 A C -1.078 176.559 177.584 0.087 0.000 1.091 64 A CA -0.635 51.445 52.037 0.071 0.000 0.704 64 A CB 2.067 21.090 19.000 0.038 0.000 1.300 64 A HN 0.415 nan 8.150 nan 0.000 0.406 65 T N 1.640 116.152 114.554 -0.070 0.000 2.840 65 T HA 0.438 4.788 4.350 0.000 0.000 0.287 65 T C -0.780 173.726 174.700 -0.323 0.000 0.991 65 T CA -0.249 61.706 62.100 -0.242 0.000 0.964 65 T CB 1.006 69.519 68.868 -0.592 0.000 0.954 65 T HN 0.660 nan 8.240 nan 0.000 0.438 66 L N 4.288 125.421 121.223 -0.150 0.000 2.407 66 L HA 0.379 4.719 4.340 0.000 0.000 0.282 66 L C 0.062 176.911 176.870 -0.035 0.000 1.110 66 L CA 0.001 54.819 54.840 -0.037 0.000 0.863 66 L CB -0.556 41.501 42.059 -0.003 0.000 1.207 66 L HN 0.615 nan 8.230 nan 0.000 0.454 67 F N 2.578 122.696 119.950 0.279 0.000 2.512 67 F HA 0.210 4.737 4.527 0.000 0.000 0.296 67 F C 0.958 177.001 175.800 0.405 0.000 1.110 67 F CA 0.146 58.384 58.000 0.397 0.000 1.446 67 F CB 0.044 39.371 39.000 0.546 0.000 1.092 67 F HN 0.609 nan 8.300 nan 0.000 0.554 68 N N -0.065 118.887 118.700 0.419 0.000 2.718 68 N HA 0.213 4.953 4.740 0.000 0.000 0.260 68 N C -1.912 173.694 175.510 0.161 0.000 1.089 68 N CA -0.258 52.922 53.050 0.217 0.000 1.021 68 N CB 1.189 39.634 38.487 -0.070 0.000 1.618 68 N HN 0.071 nan 8.380 nan 0.000 0.554 69 I N 2.042 122.654 120.570 0.071 0.000 2.545 69 I HA 0.879 5.049 4.170 0.000 0.000 0.292 69 I C -1.311 174.635 176.117 -0.284 0.000 1.040 69 I CA -0.595 60.635 61.300 -0.117 0.000 1.068 69 I CB 1.659 39.655 38.000 -0.006 0.000 1.251 69 I HN 0.658 nan 8.210 nan 0.000 0.424 70 A N 6.854 129.285 122.820 -0.648 0.000 2.437 70 A HA 0.702 5.022 4.320 0.000 0.000 0.293 70 A C -1.750 175.546 177.584 -0.480 0.000 1.038 70 A CA -0.458 51.219 52.037 -0.601 0.000 0.708 70 A CB 1.672 20.292 19.000 -0.633 0.000 1.251 70 A HN 0.424 nan 8.150 nan 0.000 0.409 71 V N 2.709 122.458 119.914 -0.274 0.000 2.435 71 V HA 0.273 4.393 4.120 0.000 0.000 0.290 71 V C 0.226 176.282 176.094 -0.064 0.000 1.030 71 V CA -0.717 61.499 62.300 -0.141 0.000 0.881 71 V CB 1.692 33.461 31.823 -0.091 0.000 0.983 71 V HN 0.973 nan 8.190 nan 0.000 0.445 72 D N 5.694 126.121 120.400 0.045 0.000 2.488 72 D HA 0.042 4.682 4.640 0.000 0.000 0.238 72 D C -1.635 174.699 176.300 0.058 0.000 1.138 72 D CA -1.042 53.014 54.000 0.093 0.000 0.873 72 D CB 2.056 42.999 40.800 0.239 0.000 1.183 72 D HN 0.230 nan 8.370 nan 0.000 0.458 73 P HA -0.126 nan 4.420 nan 0.000 0.217 73 P C 0.528 177.782 177.300 -0.077 0.000 1.148 73 P CA 0.904 63.972 63.100 -0.053 0.000 0.828 73 P CB 0.249 31.906 31.700 -0.072 0.000 0.783 74 D N -2.215 118.110 120.400 -0.125 0.000 2.309 74 D HA -0.082 4.558 4.640 0.000 0.000 0.212 74 D C 0.976 177.014 176.300 -0.438 0.000 0.968 74 D CA 1.040 54.854 54.000 -0.310 0.000 0.882 74 D CB -0.381 40.150 40.800 -0.449 0.000 0.918 74 D HN 0.258 nan 8.370 nan 0.000 0.503 75 F N 0.162 120.085 119.950 -0.046 0.000 2.728 75 F HA 0.226 4.754 4.527 0.000 0.000 0.314 75 F C 1.091 176.859 175.800 -0.053 0.000 1.094 75 F CA -0.406 57.567 58.000 -0.044 0.000 1.217 75 F CB 0.203 39.178 39.000 -0.040 0.000 1.056 75 F HN -0.302 nan 8.300 nan 0.000 0.577 76 Q N 0.293 120.137 119.800 0.074 0.000 2.474 76 Q HA 0.179 4.519 4.340 0.000 0.000 0.256 76 Q C 0.729 176.731 176.000 0.003 0.000 1.048 76 Q CA 0.168 55.980 55.803 0.016 0.000 0.922 76 Q CB 0.422 29.140 28.738 -0.033 0.000 1.288 76 Q HN 0.047 nan 8.270 nan 0.000 0.484 77 R N -0.109 120.382 120.500 -0.014 0.000 3.872 77 R HA -0.207 4.133 4.340 0.000 0.000 0.341 77 R C -0.108 176.190 176.300 -0.002 0.000 1.172 77 R CA 1.274 57.363 56.100 -0.019 0.000 0.901 77 R CB -1.065 29.219 30.300 -0.027 0.000 1.422 77 R HN 0.664 nan 8.270 nan 0.000 0.523 78 R N -1.415 119.095 120.500 0.016 0.000 2.437 78 R HA 0.291 4.631 4.340 0.000 0.000 0.257 78 R C 1.129 177.440 176.300 0.018 0.000 0.927 78 R CA 0.503 56.619 56.100 0.028 0.000 1.078 78 R CB 0.996 31.336 30.300 0.067 0.000 1.161 78 R HN 0.371 nan 8.270 nan 0.000 0.529 79 G N 0.937 109.739 108.800 0.005 0.000 2.141 79 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 79 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 79 G C 0.648 175.544 174.900 -0.007 0.000 0.982 79 G CA 0.058 45.159 45.100 0.001 0.000 0.662 79 G HN 0.231 nan 8.290 nan 0.000 0.527 80 L N 0.248 121.461 121.223 -0.016 0.000 2.131 80 L HA 0.147 4.488 4.340 0.000 0.000 0.206 80 L C 3.094 179.933 176.870 -0.052 0.000 1.087 80 L CA 1.433 56.244 54.840 -0.048 0.000 0.767 80 L CB -0.843 41.172 42.059 -0.073 0.000 0.917 80 L HN 0.322 nan 8.230 nan 0.000 0.441 81 G N 0.434 109.207 108.800 -0.045 0.000 2.545 81 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 81 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 81 G C 1.682 176.582 174.900 0.000 0.000 1.218 81 G CA 1.076 46.151 45.100 -0.041 0.000 0.787 81 G HN 0.269 nan 8.290 nan 0.000 0.571 82 R N -0.275 120.231 120.500 0.011 0.000 2.096 82 R HA -0.087 4.253 4.340 0.000 0.000 0.240 82 R C 2.553 178.892 176.300 0.065 0.000 1.139 82 R CA 1.986 58.114 56.100 0.046 0.000 0.952 82 R CB -0.376 29.945 30.300 0.036 0.000 0.854 82 R HN 0.449 nan 8.270 nan 0.000 0.436 83 M N 0.349 119.973 119.600 0.040 0.000 2.175 83 M HA -0.155 4.325 4.480 0.000 0.000 0.264 83 M C 2.067 178.394 176.300 0.046 0.000 1.063 83 M CA 1.298 56.632 55.300 0.057 0.000 1.119 83 M CB -0.047 32.545 32.600 -0.013 0.000 1.377 83 M HN 0.318 nan 8.290 nan 0.000 0.415 84 L N 0.709 121.925 121.223 -0.011 0.000 2.046 84 L HA -0.156 4.184 4.340 0.000 0.000 0.208 84 L C 1.977 178.899 176.870 0.086 0.000 1.077 84 L CA 1.779 56.614 54.840 -0.008 0.000 0.747 84 L CB -0.635 41.407 42.059 -0.027 0.000 0.896 84 L HN 0.336 nan 8.230 nan 0.000 0.432 85 L N -0.974 120.312 121.223 0.105 0.000 2.072 85 L HA -0.178 4.162 4.340 0.000 0.000 0.205 85 L C 2.492 179.452 176.870 0.149 0.000 1.079 85 L CA 1.285 56.211 54.840 0.143 0.000 0.752 85 L CB -0.386 41.782 42.059 0.181 0.000 0.906 85 L HN 0.342 nan 8.230 nan 0.000 0.436 86 E N -0.863 119.429 120.200 0.153 0.000 2.077 86 E HA -0.249 4.101 4.350 0.000 0.000 0.193 86 E C 2.057 178.732 176.600 0.124 0.000 0.989 86 E CA 1.273 57.749 56.400 0.127 0.000 0.800 86 E CB -0.080 29.688 29.700 0.115 0.000 0.746 86 E HN 0.501 nan 8.360 nan 0.000 0.452 87 H N 0.037 119.126 119.070 0.032 0.000 2.387 87 H HA -0.110 4.446 4.556 0.000 0.000 0.299 87 H C 1.912 177.259 175.328 0.033 0.000 1.090 87 H CA 1.231 57.296 56.048 0.027 0.000 1.332 87 H CB -0.162 29.615 29.762 0.025 0.000 1.386 87 H HN 0.089 nan 8.280 nan 0.000 0.516 88 L N 0.212 121.538 121.223 0.170 0.000 2.005 88 L HA -0.088 4.252 4.340 0.000 0.000 0.207 88 L C 1.977 178.892 176.870 0.075 0.000 1.072 88 L CA 1.450 56.360 54.840 0.118 0.000 0.744 88 L CB -0.675 41.457 42.059 0.121 0.000 0.895 88 L HN 0.216 nan 8.230 nan 0.000 0.433 89 I N 0.154 120.763 120.570 0.065 0.000 2.151 89 I HA -0.339 3.831 4.170 0.000 0.000 0.243 89 I C 2.142 178.260 176.117 0.001 0.000 1.080 89 I CA 1.680 62.991 61.300 0.019 0.000 1.339 89 I CB -0.616 37.385 38.000 0.001 0.000 1.039 89 I HN 0.349 nan 8.210 nan 0.000 0.409 90 D N 0.179 120.576 120.400 -0.005 0.000 2.117 90 D HA -0.220 4.421 4.640 0.000 0.000 0.197 90 D C 2.073 178.364 176.300 -0.016 0.000 0.987 90 D CA 1.294 55.278 54.000 -0.026 0.000 0.829 90 D CB -0.158 40.596 40.800 -0.076 0.000 0.961 90 D HN 0.353 nan 8.370 nan 0.000 0.460 91 E N 0.557 120.758 120.200 0.001 0.000 2.106 91 E HA -0.091 4.259 4.350 0.000 0.000 0.192 91 E C 2.230 178.830 176.600 -0.000 0.000 0.984 91 E CA 0.617 57.019 56.400 0.004 0.000 0.806 91 E CB -0.313 29.408 29.700 0.034 0.000 0.750 91 E HN 0.227 nan 8.360 nan 0.000 0.458 92 L N 0.651 121.880 121.223 0.010 0.000 2.046 92 L HA -0.148 4.192 4.340 0.000 0.000 0.208 92 L C 2.743 179.612 176.870 -0.002 0.000 1.077 92 L CA 1.508 56.352 54.840 0.006 0.000 0.747 92 L CB -0.593 41.470 42.059 0.007 0.000 0.896 92 L HN 0.275 nan 8.230 nan 0.000 0.432 93 E N 0.343 120.543 120.200 -0.000 0.000 2.070 93 E HA -0.273 4.077 4.350 0.000 0.000 0.197 93 E C 2.106 178.721 176.600 0.026 0.000 1.004 93 E CA 2.292 58.706 56.400 0.023 0.000 0.805 93 E CB -0.131 29.592 29.700 0.039 0.000 0.744 93 E HN 0.557 nan 8.360 nan 0.000 0.451 94 T N -1.295 113.233 114.554 -0.044 0.000 2.881 94 T HA -0.110 4.240 4.350 0.000 0.000 0.270 94 T C 1.700 176.320 174.700 -0.133 0.000 1.068 94 T CA 1.044 63.023 62.100 -0.201 0.000 1.131 94 T CB -0.304 68.419 68.868 -0.241 0.000 0.871 94 T HN 0.162 nan 8.240 nan 0.000 0.479 95 R N 0.729 121.197 120.500 -0.053 0.000 2.317 95 R HA 0.376 4.716 4.340 0.000 0.000 0.208 95 R C 1.716 178.014 176.300 -0.004 0.000 0.914 95 R CA 0.328 56.411 56.100 -0.027 0.000 1.060 95 R CB 0.022 30.315 30.300 -0.012 0.000 1.015 95 R HN 0.552 nan 8.270 nan 0.000 0.498 96 G N 0.909 109.716 108.800 0.012 0.000 2.132 96 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 96 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 96 G C 0.078 174.989 174.900 0.018 0.000 0.989 96 G CA -0.147 44.971 45.100 0.030 0.000 0.676 96 G HN 0.139 nan 8.290 nan 0.000 0.522 97 V N 1.259 121.179 119.914 0.010 0.000 2.461 97 V HA 0.390 4.510 4.120 0.000 0.000 0.275 97 V C 1.756 177.842 176.094 -0.014 0.000 1.047 97 V CA 0.251 62.553 62.300 0.004 0.000 0.955 97 V CB 1.488 33.313 31.823 0.005 0.000 0.988 97 V HN 0.859 nan 8.190 nan 0.000 0.471 98 V N 1.774 121.677 119.914 -0.018 0.000 3.307 98 V HA 0.286 4.406 4.120 0.000 0.000 0.253 98 V C 0.652 176.685 176.094 -0.102 0.000 1.149 98 V CA 0.584 62.856 62.300 -0.047 0.000 1.112 98 V CB 0.283 32.089 31.823 -0.029 0.000 0.777 98 V HN 0.778 nan 8.190 nan 0.000 0.464 99 T N 2.744 117.236 114.554 -0.104 0.000 2.928 99 T HA 0.661 5.012 4.350 0.000 0.000 0.296 99 T C -1.283 173.277 174.700 -0.234 0.000 1.000 99 T CA -0.118 61.832 62.100 -0.250 0.000 0.989 99 T CB 2.277 70.951 68.868 -0.324 0.000 1.005 99 T HN 0.234 nan 8.240 nan 0.000 0.442 100 L N 3.683 124.717 121.223 -0.315 0.000 2.280 100 L HA 0.694 5.034 4.340 0.000 0.000 0.287 100 L C -1.558 175.245 176.870 -0.112 0.000 1.023 100 L CA -0.602 54.159 54.840 -0.131 0.000 0.819 100 L CB 0.331 42.355 42.059 -0.059 0.000 1.212 100 L HN 0.677 nan 8.230 nan 0.000 0.420 101 W N 6.269 127.584 121.300 0.026 0.000 2.516 101 W HA 0.665 5.325 4.660 0.000 0.000 0.343 101 W C -0.646 175.841 176.519 -0.055 0.000 1.094 101 W CA -0.466 56.887 57.345 0.013 0.000 1.250 101 W CB 1.512 30.938 29.460 -0.058 0.000 1.308 101 W HN 0.484 nan 8.180 nan 0.000 0.588 102 L N -0.771 120.556 121.223 0.173 0.000 2.568 102 L HA 0.699 5.040 4.340 0.000 0.000 0.257 102 L C -1.073 175.824 176.870 0.044 0.000 1.024 102 L CA -1.449 53.377 54.840 -0.023 0.000 0.854 102 L CB 1.721 43.579 42.059 -0.335 0.000 1.460 102 L HN 0.564 nan 8.230 nan 0.000 0.409 103 E N 0.467 120.718 120.200 0.084 0.000 2.288 103 E HA 0.816 5.166 4.350 0.000 0.000 0.268 103 E C -1.506 175.242 176.600 0.247 0.000 0.885 103 E CA -1.195 55.300 56.400 0.159 0.000 0.767 103 E CB 3.073 32.873 29.700 0.165 0.000 1.220 103 E HN 0.670 nan 8.360 nan 0.000 0.427 104 V N 1.796 121.883 119.914 0.289 0.000 2.932 104 V HA 0.382 4.503 4.120 0.000 0.000 0.307 104 V C -1.090 175.199 176.094 0.326 0.000 1.147 104 V CA -0.833 61.642 62.300 0.293 0.000 0.951 104 V CB 2.087 34.082 31.823 0.288 0.000 1.031 104 V HN 0.752 nan 8.190 nan 0.000 0.426 105 R N 3.702 124.308 120.500 0.177 0.000 2.585 105 R HA 0.276 4.616 4.340 0.000 0.000 0.275 105 R C 1.358 177.750 176.300 0.152 0.000 1.018 105 R CA 0.542 56.723 56.100 0.135 0.000 1.072 105 R CB 0.665 30.896 30.300 -0.114 0.000 0.953 105 R HN 0.951 nan 8.270 nan 0.000 0.419 106 A N 1.927 124.855 122.820 0.180 0.000 2.121 106 A HA -0.148 4.172 4.320 0.000 0.000 0.218 106 A C 1.975 179.612 177.584 0.087 0.000 1.154 106 A CA 1.622 53.738 52.037 0.131 0.000 0.679 106 A CB -0.267 18.812 19.000 0.132 0.000 0.795 106 A HN 0.817 nan 8.150 nan 0.000 0.458 107 S N -0.386 115.360 115.700 0.076 0.000 2.458 107 S HA -0.009 4.462 4.470 0.000 0.000 0.223 107 S C 0.968 175.584 174.600 0.027 0.000 1.019 107 S CA 0.226 58.456 58.200 0.050 0.000 0.937 107 S CB -0.519 62.713 63.200 0.054 0.000 0.788 107 S HN 0.423 nan 8.310 nan 0.000 0.511 108 N N 2.571 121.284 118.700 0.022 0.000 2.526 108 N HA 0.193 4.933 4.740 0.000 0.000 0.302 108 N C 1.070 176.556 175.510 -0.039 0.000 1.232 108 N CA 0.522 53.564 53.050 -0.013 0.000 1.127 108 N CB 0.191 38.670 38.487 -0.012 0.000 1.476 108 N HN 0.516 nan 8.380 nan 0.000 0.498 109 A N 2.844 125.642 122.820 -0.037 0.000 1.972 109 A HA -0.091 4.229 4.320 0.000 0.000 0.219 109 A C 2.176 179.707 177.584 -0.089 0.000 1.169 109 A CA 1.602 53.612 52.037 -0.046 0.000 0.635 109 A CB -0.466 18.517 19.000 -0.029 0.000 0.810 109 A HN 0.621 nan 8.150 nan 0.000 0.446 110 A N 0.196 122.950 122.820 -0.110 0.000 1.834 110 A HA 0.113 4.433 4.320 0.000 0.000 0.216 110 A C 2.583 180.013 177.584 -0.256 0.000 1.203 110 A CA 2.489 54.436 52.037 -0.150 0.000 0.621 110 A CB -1.421 17.496 19.000 -0.140 0.000 0.841 110 A HN 1.186 nan 8.150 nan 0.000 0.446 111 A N -0.280 122.339 122.820 -0.335 0.000 1.903 111 A HA -0.197 4.123 4.320 0.000 0.000 0.219 111 A C 2.178 179.229 177.584 -0.888 0.000 1.191 111 A CA 1.900 53.524 52.037 -0.687 0.000 0.638 111 A CB -0.818 17.891 19.000 -0.485 0.000 0.823 111 A HN 0.541 nan 8.150 nan 0.000 0.451 112 I N -0.471 119.874 120.570 -0.375 0.000 2.127 112 I HA -0.321 3.849 4.170 0.000 0.000 0.241 112 I C 2.985 179.026 176.117 -0.126 0.000 1.075 112 I CA 1.291 62.500 61.300 -0.151 0.000 1.334 112 I CB -0.349 37.644 38.000 -0.013 0.000 1.040 112 I HN 0.379 nan 8.210 nan 0.000 0.405 113 A N 0.417 123.161 122.820 -0.127 0.000 1.972 113 A HA -0.200 4.120 4.320 0.000 0.000 0.219 113 A C 2.210 179.746 177.584 -0.079 0.000 1.169 113 A CA 1.410 53.406 52.037 -0.068 0.000 0.635 113 A CB -0.735 18.232 19.000 -0.056 0.000 0.810 113 A HN 0.411 nan 8.150 nan 0.000 0.446 114 L N -0.951 120.155 121.223 -0.196 0.000 1.989 114 L HA -0.184 4.156 4.340 0.000 0.000 0.211 114 L C 2.287 179.172 176.870 0.025 0.000 1.071 114 L CA 2.127 56.877 54.840 -0.149 0.000 0.749 114 L CB -1.175 40.717 42.059 -0.278 0.000 0.890 114 L HN 0.451 nan 8.230 nan 0.000 0.431 115 Y N 0.513 120.808 120.300 -0.008 0.000 2.128 115 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 115 Y C 2.807 178.843 175.900 0.227 0.000 1.154 115 Y CA 1.538 59.659 58.100 0.035 0.000 1.149 115 Y CB -1.179 37.102 38.460 -0.298 0.000 0.976 115 Y HN 0.412 nan 8.280 nan 0.000 0.505 116 E N 0.051 120.409 120.200 0.263 0.000 2.118 116 E HA -0.200 4.150 4.350 0.000 0.000 0.195 116 E C 2.308 178.994 176.600 0.143 0.000 0.992 116 E CA 1.683 58.195 56.400 0.187 0.000 0.804 116 E CB -0.083 29.680 29.700 0.105 0.000 0.741 116 E HN 0.541 nan 8.360 nan 0.000 0.458 117 S N 0.178 115.948 115.700 0.117 0.000 2.423 117 S HA -0.099 4.371 4.470 0.000 0.000 0.231 117 S C 1.886 176.544 174.600 0.096 0.000 1.014 117 S CA 0.665 58.914 58.200 0.082 0.000 0.965 117 S CB -0.297 62.935 63.200 0.054 0.000 0.785 117 S HN 0.239 nan 8.310 nan 0.000 0.495 118 L N 0.733 122.055 121.223 0.166 0.000 2.492 118 L HA 0.329 4.669 4.340 0.000 0.000 0.223 118 L C 1.865 178.755 176.870 0.034 0.000 1.132 118 L CA 0.467 55.385 54.840 0.131 0.000 0.850 118 L CB -0.476 41.721 42.059 0.230 0.000 0.966 118 L HN 0.624 nan 8.230 nan 0.000 0.454 119 G N -0.880 107.958 108.800 0.064 0.000 2.154 119 G HA2 -0.234 3.726 3.960 0.000 0.000 0.186 119 G HA3 -0.234 3.726 3.960 0.000 0.000 0.186 119 G C 0.065 174.919 174.900 -0.078 0.000 1.000 119 G CA -0.763 44.319 45.100 -0.031 0.000 0.664 119 G HN 0.075 nan 8.290 nan 0.000 0.513 120 F N 1.813 121.757 119.950 -0.010 0.000 2.563 120 F HA 0.378 4.905 4.527 0.000 0.000 0.363 120 F C 0.931 176.715 175.800 -0.027 0.000 1.123 120 F CA 0.169 58.144 58.000 -0.042 0.000 1.307 120 F CB 0.575 39.569 39.000 -0.011 0.000 1.115 120 F HN 0.005 nan 8.300 nan 0.000 0.592 121 N N 1.877 120.645 118.700 0.112 0.000 2.319 121 N HA 0.122 4.862 4.740 0.000 0.000 0.305 121 N C -0.913 174.647 175.510 0.083 0.000 1.103 121 N CA -0.811 52.279 53.050 0.066 0.000 0.815 121 N CB 1.706 40.189 38.487 -0.007 0.000 1.288 121 N HN 0.609 nan 8.380 nan 0.000 0.493 122 E N 0.776 121.025 120.200 0.082 0.000 2.366 122 E HA 0.222 4.572 4.350 0.000 0.000 0.266 122 E C 0.072 176.718 176.600 0.077 0.000 1.015 122 E CA -0.285 56.167 56.400 0.086 0.000 0.906 122 E CB 0.640 30.386 29.700 0.078 0.000 0.979 122 E HN 0.652 nan 8.360 nan 0.000 0.443 123 A N 4.129 127.015 122.820 0.110 0.000 1.920 123 A HA 0.176 4.496 4.320 0.000 0.000 0.209 123 A C 0.792 178.447 177.584 0.119 0.000 1.229 123 A CA 0.829 52.950 52.037 0.140 0.000 0.671 123 A CB 0.545 19.718 19.000 0.287 0.000 0.886 123 A HN 0.620 nan 8.150 nan 0.000 0.461 124 T N -1.500 113.118 114.554 0.106 0.000 2.775 124 T HA 0.513 4.863 4.350 0.000 0.000 0.320 124 T C -2.166 172.559 174.700 0.042 0.000 1.597 124 T CA -0.313 61.826 62.100 0.064 0.000 1.022 124 T CB 1.005 69.906 68.868 0.054 0.000 1.485 124 T HN 0.108 nan 8.240 nan 0.000 0.494 125 I N 2.128 122.708 120.570 0.017 0.000 2.498 125 I HA 0.505 4.675 4.170 0.000 0.000 0.290 125 I C -0.262 175.837 176.117 -0.029 0.000 1.032 125 I CA -0.547 60.759 61.300 0.009 0.000 1.073 125 I CB 1.831 39.850 38.000 0.033 0.000 1.251 125 I HN 0.368 nan 8.210 nan 0.000 0.426 126 R N 6.184 126.642 120.500 -0.069 0.000 2.230 126 R HA 0.373 4.713 4.340 0.000 0.000 0.337 126 R C -0.213 176.083 176.300 -0.007 0.000 1.063 126 R CA -0.693 55.343 56.100 -0.106 0.000 0.935 126 R CB 0.660 30.756 30.300 -0.341 0.000 1.121 126 R HN 0.468 nan 8.270 nan 0.000 0.486 127 R N 2.585 123.091 120.500 0.009 0.000 2.449 127 R HA -0.018 4.322 4.340 0.000 0.000 0.296 127 R C 0.130 176.454 176.300 0.039 0.000 1.047 127 R CA 0.074 56.194 56.100 0.033 0.000 1.018 127 R CB 0.319 30.631 30.300 0.021 0.000 0.962 127 R HN 0.593 nan 8.270 nan 0.000 0.428 128 N N 2.053 120.795 118.700 0.070 0.000 2.725 128 N HA -0.293 4.447 4.740 0.000 0.000 0.249 128 N C 0.254 175.764 175.510 -0.000 0.000 1.103 128 N CA 1.058 54.146 53.050 0.063 0.000 0.707 128 N CB -1.352 37.131 38.487 -0.007 0.000 1.043 128 N HN 0.658 nan 8.380 nan 0.000 0.553 129 Y N -0.054 120.185 120.300 -0.103 0.000 2.314 129 Y HA -0.029 4.522 4.550 0.000 0.000 0.293 129 Y C 0.261 176.067 175.900 -0.157 0.000 1.129 129 Y CA 1.237 59.213 58.100 -0.208 0.000 1.201 129 Y CB 0.153 38.406 38.460 -0.344 0.000 0.999 129 Y HN 0.150 nan 8.280 nan 0.000 0.541 130 Y N 2.117 122.453 120.300 0.059 0.000 2.326 130 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 130 Y C -2.223 173.699 175.900 0.036 0.000 1.023 130 Y CA -3.865 54.211 58.100 -0.040 0.000 1.143 130 Y CB 0.482 38.956 38.460 0.024 0.000 1.183 130 Y HN -0.022 nan 8.280 nan 0.000 0.485 131 P HA 0.136 nan 4.420 nan 0.000 0.271 131 P C -0.191 176.985 177.300 -0.206 0.000 1.216 131 P CA -0.111 62.925 63.100 -0.107 0.000 0.771 131 P CB 0.804 32.429 31.700 -0.126 0.000 0.864 132 T N -0.921 113.535 114.554 -0.163 0.000 2.870 132 T HA 0.615 4.965 4.350 0.000 0.000 0.277 132 T C 1.269 175.985 174.700 0.025 0.000 1.000 132 T CA -0.333 61.747 62.100 -0.034 0.000 0.982 132 T CB 0.817 69.697 68.868 0.021 0.000 1.249 132 T HN 0.165 nan 8.240 nan 0.000 0.589 133 A N 0.434 123.323 122.820 0.114 0.000 1.969 133 A HA -0.035 4.285 4.320 0.000 0.000 0.218 133 A C 2.169 179.767 177.584 0.023 0.000 1.169 133 A CA 1.400 53.486 52.037 0.083 0.000 0.635 133 A CB -0.723 18.329 19.000 0.087 0.000 0.810 133 A HN 0.844 nan 8.150 nan 0.000 0.445 134 Q N -1.426 118.381 119.800 0.011 0.000 2.219 134 Q HA 0.402 4.742 4.340 0.000 0.000 0.209 134 Q C 0.720 176.701 176.000 -0.031 0.000 0.854 134 Q CA 0.969 56.771 55.803 -0.002 0.000 0.960 134 Q CB 0.361 29.108 28.738 0.015 0.000 1.116 134 Q HN 0.647 nan 8.270 nan 0.000 0.500 135 G N 0.012 108.755 108.800 -0.096 0.000 1.969 135 G HA2 0.029 3.989 3.960 0.000 0.000 0.055 135 G HA3 0.029 3.989 3.960 0.000 0.000 0.055 135 G C -0.683 173.960 174.900 -0.428 0.000 0.734 135 G CA -0.446 44.539 45.100 -0.192 0.000 1.109 135 G HN 0.303 nan 8.290 nan 0.000 0.348 136 H N 0.314 119.404 119.070 0.033 0.000 2.960 136 H HA 0.834 5.390 4.556 0.000 0.000 0.303 136 H C -1.065 174.303 175.328 0.067 0.000 1.412 136 H CA -0.155 55.916 56.048 0.039 0.000 1.227 136 H CB 2.326 32.105 29.762 0.028 0.000 1.912 136 H HN 0.628 nan 8.280 nan 0.000 0.583 137 E N 0.793 121.151 120.200 0.263 0.000 2.380 137 E HA 0.138 4.488 4.350 0.000 0.000 0.281 137 E C -1.637 175.118 176.600 0.259 0.000 0.999 137 E CA -0.698 55.834 56.400 0.220 0.000 0.800 137 E CB 2.126 31.948 29.700 0.203 0.000 1.228 137 E HN 0.459 nan 8.360 nan 0.000 0.436 138 D N 1.123 121.651 120.400 0.213 0.000 2.372 138 D HA 0.352 4.992 4.640 0.000 0.000 0.243 138 D C -0.509 175.967 176.300 0.293 0.000 1.121 138 D CA 0.136 54.251 54.000 0.192 0.000 0.898 138 D CB 1.324 42.204 40.800 0.134 0.000 1.202 138 D HN 0.431 nan 8.370 nan 0.000 0.428 139 A N 2.298 125.226 122.820 0.179 0.000 2.274 139 A HA 0.498 4.818 4.320 0.000 0.000 0.309 139 A C 0.064 177.717 177.584 0.115 0.000 1.226 139 A CA -0.636 51.513 52.037 0.185 0.000 0.853 139 A CB 0.212 19.085 19.000 -0.211 0.000 1.146 139 A HN 0.530 nan 8.150 nan 0.000 0.518 140 I N 3.640 124.316 120.570 0.176 0.000 2.304 140 I HA 0.234 4.404 4.170 0.000 0.000 0.291 140 I C -0.391 175.795 176.117 0.115 0.000 1.018 140 I CA -0.075 61.300 61.300 0.125 0.000 1.260 140 I CB 1.034 39.115 38.000 0.134 0.000 1.390 140 I HN 0.504 nan 8.210 nan 0.000 0.475 141 I N 7.404 128.029 120.570 0.093 0.000 2.325 141 I HA 0.311 4.481 4.170 0.000 0.000 0.291 141 I C 0.023 176.247 176.117 0.177 0.000 1.019 141 I CA 0.015 61.395 61.300 0.133 0.000 1.302 141 I CB 0.756 38.829 38.000 0.123 0.000 1.401 141 I HN 0.481 nan 8.210 nan 0.000 0.485 142 M N 5.481 125.180 119.600 0.165 0.000 2.664 142 M HA 0.762 5.242 4.480 0.000 0.000 0.314 142 M C -0.619 175.771 176.300 0.149 0.000 1.200 142 M CA -0.655 54.733 55.300 0.146 0.000 0.916 142 M CB 2.460 35.106 32.600 0.076 0.000 1.717 142 M HN 0.598 nan 8.290 nan 0.000 0.470 143 A N 2.121 124.948 122.820 0.010 0.000 2.422 143 A HA 0.810 5.130 4.320 0.000 0.000 0.302 143 A C -1.863 175.491 177.584 -0.382 0.000 1.041 143 A CA -0.613 51.165 52.037 -0.431 0.000 0.708 143 A CB 1.455 19.813 19.000 -1.070 0.000 1.257 143 A HN 0.759 nan 8.150 nan 0.000 0.414 144 L N 4.071 124.884 121.223 -0.683 0.000 2.298 144 L HA 0.670 5.010 4.340 0.000 0.000 0.284 144 L C -2.568 173.974 176.870 -0.545 0.000 1.013 144 L CA -1.926 52.397 54.840 -0.862 0.000 0.824 144 L CB 1.496 42.597 42.059 -1.597 0.000 1.221 144 L HN 0.362 nan 8.230 nan 0.000 0.418 145 P HA 0.296 nan 4.420 nan 0.000 0.276 145 P C -0.929 176.233 177.300 -0.231 0.000 1.235 145 P CA 0.253 63.190 63.100 -0.272 0.000 0.772 145 P CB 0.639 32.219 31.700 -0.199 0.000 0.871 146 I N 2.166 122.628 120.570 -0.179 0.000 2.382 146 I HA 0.182 4.353 4.170 0.000 0.000 0.285 146 I C 0.657 176.720 176.117 -0.089 0.000 1.007 146 I CA -0.551 60.668 61.300 -0.135 0.000 1.142 146 I CB 1.311 39.242 38.000 -0.116 0.000 1.289 146 I HN 0.302 nan 8.210 nan 0.000 0.453 147 S N 6.016 121.668 115.700 -0.079 0.000 2.617 147 S HA 0.603 5.073 4.470 0.000 0.000 0.269 147 S C -0.096 174.479 174.600 -0.043 0.000 1.292 147 S CA -0.890 57.274 58.200 -0.060 0.000 1.010 147 S CB 1.294 64.459 63.200 -0.060 0.000 0.944 147 S HN 0.487 nan 8.310 nan 0.000 0.536 148 M N 1.890 121.466 119.600 -0.040 0.000 2.242 148 M HA 0.324 4.804 4.480 0.000 0.000 0.344 148 M C 0.206 176.462 176.300 -0.074 0.000 1.140 148 M CA 0.245 55.523 55.300 -0.036 0.000 1.160 148 M CB 0.584 33.164 32.600 -0.034 0.000 1.491 148 M HN 0.665 nan 8.290 nan 0.000 0.459 149 K N 1.551 121.879 120.400 -0.119 0.000 2.352 149 K HA 0.666 4.986 4.320 0.000 0.000 0.240 149 K C -1.065 175.237 176.600 -0.498 0.000 1.017 149 K CA -0.928 55.230 56.287 -0.215 0.000 0.851 149 K CB 1.711 34.143 32.500 -0.113 0.000 1.261 149 K HN 0.530 nan 8.250 nan 0.000 0.451 150 L N 1.461 122.454 121.223 -0.384 0.000 2.439 150 L HA 0.280 4.620 4.340 0.000 0.000 0.261 150 L C -0.050 176.525 176.870 -0.492 0.000 1.153 150 L CA -0.002 54.597 54.840 -0.402 0.000 0.808 150 L CB 0.469 42.424 42.059 -0.173 0.000 1.126 150 L HN 0.630 nan 8.230 nan 0.000 0.460 151 H N 0.000 119.063 119.070 -0.012 0.000 2.539 151 H HA 0.000 4.556 4.556 0.000 0.000 0.296 151 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 151 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496