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 3keq_1_B DATA FIRST_RESID 6 DATA SEQUENCE SIPKATAKRL SLYYRIFKRF NTDGIEKASS KQIADALGID SATVRRDFSY DATA SEQUENCE FGELGRRGFG YDVKKLMNFF AEILNDHSTT NVMLVGCGNI GRALLHYRFH DATA SEQUENCE DRNKMQISMA FDLDSNDLVG KTTEDGIPVY GISTINDHLX XSDIETAILT DATA SEQUENCE VPSTEAQEVA DILVKAGIKG ILSFSPVHLT LPKDIIVQYV DLTSELQTLL DATA SEQUENCE YFMNQQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.627 174.600 0.046 0.000 1.055 6 S CA 0.000 58.253 58.200 0.089 0.000 1.107 6 S CB 0.000 63.241 63.200 0.068 0.000 0.593 7 I N 1.750 122.335 120.570 0.024 0.000 2.648 7 I HA 0.253 4.429 4.170 0.010 0.000 0.284 7 I C -2.071 173.921 176.117 -0.209 0.000 1.153 7 I CA -1.631 59.594 61.300 -0.125 0.000 1.426 7 I CB -0.232 37.801 38.000 0.055 0.000 1.381 7 I HN 0.214 nan 8.210 nan 0.000 0.571 8 P HA 0.085 nan 4.420 nan 0.000 0.272 8 P C 0.513 177.735 177.300 -0.131 0.000 1.223 8 P CA -0.476 62.468 63.100 -0.259 0.000 0.784 8 P CB 0.798 32.288 31.700 -0.349 0.000 0.923 9 K N 2.153 122.509 120.400 -0.073 0.000 2.020 9 K HA -0.237 4.089 4.320 0.010 0.000 0.212 9 K C 1.766 178.353 176.600 -0.022 0.000 1.050 9 K CA 1.969 58.235 56.287 -0.035 0.000 0.929 9 K CB -0.672 31.814 32.500 -0.023 0.000 0.714 9 K HN 0.482 nan 8.250 nan 0.000 0.443 10 A N 0.144 122.950 122.820 -0.023 0.000 1.972 10 A HA -0.134 4.192 4.320 0.010 0.000 0.219 10 A C 2.155 179.750 177.584 0.018 0.000 1.169 10 A CA 2.113 54.148 52.037 -0.003 0.000 0.635 10 A CB -0.834 18.167 19.000 0.002 0.000 0.810 10 A HN 0.454 nan 8.150 nan 0.000 0.446 11 T N -0.032 114.525 114.554 0.006 0.000 2.737 11 T HA 0.042 4.398 4.350 0.010 0.000 0.265 11 T C 2.273 177.061 174.700 0.147 0.000 1.038 11 T CA 1.433 63.584 62.100 0.085 0.000 1.144 11 T CB -0.413 68.437 68.868 -0.029 0.000 0.866 11 T HN 0.590 nan 8.240 nan 0.000 0.434 12 A N 1.580 124.449 122.820 0.082 0.000 1.940 12 A HA -0.159 4.167 4.320 0.010 0.000 0.219 12 A C 2.177 179.781 177.584 0.034 0.000 1.176 12 A CA 1.754 53.836 52.037 0.075 0.000 0.631 12 A CB -0.482 18.537 19.000 0.032 0.000 0.814 12 A HN 0.456 nan 8.150 nan 0.000 0.446 13 K N -0.806 119.601 120.400 0.012 0.000 2.280 13 K HA -0.047 4.279 4.320 0.010 0.000 0.202 13 K C 1.928 178.502 176.600 -0.043 0.000 1.047 13 K CA 1.053 57.330 56.287 -0.016 0.000 0.942 13 K CB -0.080 32.410 32.500 -0.017 0.000 0.739 13 K HN 0.405 nan 8.250 nan 0.000 0.457 14 R N -0.111 120.369 120.500 -0.034 0.000 2.300 14 R HA 0.058 4.404 4.340 0.010 0.000 0.199 14 R C 1.438 177.623 176.300 -0.192 0.000 0.920 14 R CA -0.078 55.924 56.100 -0.164 0.000 1.046 14 R CB 0.076 30.242 30.300 -0.222 0.000 0.984 14 R HN 0.028 nan 8.270 nan 0.000 0.493 15 L N 0.856 122.049 121.223 -0.050 0.000 2.013 15 L HA -0.225 4.121 4.340 0.010 0.000 0.212 15 L C 2.418 179.169 176.870 -0.199 0.000 1.073 15 L CA 2.189 56.963 54.840 -0.111 0.000 0.753 15 L CB -0.915 41.120 42.059 -0.041 0.000 0.890 15 L HN 0.181 nan 8.230 nan 0.000 0.432 16 S N -1.916 113.714 115.700 -0.116 0.000 2.461 16 S HA -0.092 4.384 4.470 0.010 0.000 0.228 16 S C 2.082 176.656 174.600 -0.043 0.000 1.005 16 S CA 0.498 58.666 58.200 -0.054 0.000 0.942 16 S CB -0.514 62.660 63.200 -0.044 0.000 0.776 16 S HN 0.400 nan 8.310 nan 0.000 0.514 17 L N -0.508 120.624 121.223 -0.151 0.000 2.093 17 L HA -0.036 4.310 4.340 0.010 0.000 0.208 17 L C 2.322 179.085 176.870 -0.178 0.000 1.085 17 L CA 1.392 56.116 54.840 -0.194 0.000 0.755 17 L CB -0.371 41.490 42.059 -0.331 0.000 0.904 17 L HN 0.307 nan 8.230 nan 0.000 0.435 18 Y N -1.922 118.241 120.300 -0.228 0.000 2.220 18 Y HA -0.271 4.285 4.550 0.011 0.000 0.291 18 Y C 2.363 178.093 175.900 -0.284 0.000 1.129 18 Y CA 1.018 58.922 58.100 -0.327 0.000 1.161 18 Y CB -0.994 36.938 38.460 -0.880 0.000 0.997 18 Y HN 0.135 nan 8.280 nan 0.000 0.522 19 Y N 1.159 121.273 120.300 -0.311 0.000 2.053 19 Y HA -0.356 4.200 4.550 0.010 0.000 0.277 19 Y C 2.787 178.741 175.900 0.090 0.000 1.159 19 Y CA 2.295 60.391 58.100 -0.006 0.000 1.125 19 Y CB -0.521 37.932 38.460 -0.012 0.000 0.969 19 Y HN -0.001 nan 8.280 nan 0.000 0.492 20 R N -0.151 120.361 120.500 0.020 0.000 2.096 20 R HA -0.225 4.121 4.340 0.010 0.000 0.240 20 R C 2.231 178.433 176.300 -0.163 0.000 1.139 20 R CA 2.169 58.232 56.100 -0.061 0.000 0.952 20 R CB -0.783 29.524 30.300 0.011 0.000 0.854 20 R HN 0.540 nan 8.270 nan 0.000 0.436 21 I N -0.136 120.354 120.570 -0.134 0.000 2.315 21 I HA -0.145 4.031 4.170 0.010 0.000 0.248 21 I C 1.344 177.139 176.117 -0.538 0.000 1.117 21 I CA 1.356 62.444 61.300 -0.353 0.000 1.404 21 I CB -0.208 37.592 38.000 -0.333 0.000 1.071 21 I HN 0.121 nan 8.210 nan 0.000 0.419 22 F N 0.919 120.697 119.950 -0.288 0.000 2.206 22 F HA -0.102 4.431 4.527 0.010 0.000 0.298 22 F C 2.492 178.207 175.800 -0.143 0.000 1.090 22 F CA 1.490 59.431 58.000 -0.098 0.000 1.323 22 F CB -0.697 38.382 39.000 0.132 0.000 1.028 22 F HN 0.009 nan 8.300 nan 0.000 0.492 23 K N 0.482 120.774 120.400 -0.180 0.000 2.009 23 K HA -0.276 4.050 4.320 0.010 0.000 0.210 23 K C 2.397 178.943 176.600 -0.091 0.000 1.049 23 K CA 1.818 57.975 56.287 -0.217 0.000 0.929 23 K CB -0.128 32.147 32.500 -0.375 0.000 0.714 23 K HN 0.056 nan 8.250 nan 0.000 0.440 24 R N 0.213 120.631 120.500 -0.137 0.000 2.075 24 R HA -0.108 4.238 4.340 0.010 0.000 0.232 24 R C 2.070 178.397 176.300 0.046 0.000 1.126 24 R CA 1.578 57.633 56.100 -0.074 0.000 0.963 24 R CB -0.781 29.442 30.300 -0.127 0.000 0.858 24 R HN 0.134 nan 8.270 nan 0.000 0.435 25 F N 0.940 120.845 119.950 -0.075 0.000 2.126 25 F HA -0.069 4.464 4.527 0.011 0.000 0.299 25 F C 2.119 177.894 175.800 -0.041 0.000 1.096 25 F CA 1.537 59.484 58.000 -0.087 0.000 1.255 25 F CB -1.357 37.534 39.000 -0.181 0.000 0.997 25 F HN 0.226 nan 8.300 nan 0.000 0.479 26 N N -0.322 118.485 118.700 0.179 0.000 2.166 26 N HA -0.158 4.588 4.740 0.010 0.000 0.186 26 N C 1.651 177.209 175.510 0.081 0.000 1.019 26 N CA 1.918 55.040 53.050 0.121 0.000 0.856 26 N CB -0.254 38.298 38.487 0.108 0.000 0.993 26 N HN 0.121 nan 8.380 nan 0.000 0.426 27 T N 0.029 114.623 114.554 0.066 0.000 2.788 27 T HA -0.086 4.270 4.350 0.010 0.000 0.268 27 T C 0.646 175.378 174.700 0.052 0.000 1.044 27 T CA 1.246 63.376 62.100 0.050 0.000 1.139 27 T CB -0.282 68.609 68.868 0.037 0.000 0.867 27 T HN 0.275 nan 8.240 nan 0.000 0.454 28 D N 0.380 120.821 120.400 0.069 0.000 2.352 28 D HA 0.194 4.840 4.640 0.010 0.000 0.232 28 D C 1.567 177.888 176.300 0.036 0.000 1.055 28 D CA 0.601 54.635 54.000 0.057 0.000 0.891 28 D CB -0.223 40.624 40.800 0.078 0.000 0.897 28 D HN 0.528 nan 8.370 nan 0.000 0.529 29 G N 0.943 109.766 108.800 0.038 0.000 2.141 29 G HA2 -0.293 3.673 3.960 0.010 0.000 0.242 29 G HA3 -0.293 3.673 3.960 0.010 0.000 0.242 29 G C 0.326 175.227 174.900 0.001 0.000 0.982 29 G CA -0.312 44.800 45.100 0.020 0.000 0.662 29 G HN 0.369 nan 8.290 nan 0.000 0.527 30 I N 0.957 121.523 120.570 -0.007 0.000 2.396 30 I HA 0.237 4.413 4.170 0.010 0.000 0.289 30 I C 1.448 177.546 176.117 -0.032 0.000 1.056 30 I CA -0.223 61.035 61.300 -0.070 0.000 1.365 30 I CB 1.026 38.903 38.000 -0.205 0.000 1.407 30 I HN 0.210 nan 8.210 nan 0.000 0.509 31 E N 4.481 124.659 120.200 -0.036 0.000 2.140 31 E HA 0.062 4.418 4.350 0.010 0.000 0.191 31 E C -0.036 176.563 176.600 -0.002 0.000 0.973 31 E CA 0.742 57.140 56.400 -0.003 0.000 0.829 31 E CB 0.389 30.082 29.700 -0.011 0.000 0.781 31 E HN 0.355 nan 8.360 nan 0.000 0.466 32 K N 0.095 120.461 120.400 -0.057 0.000 2.468 32 K HA 0.644 4.970 4.320 0.010 0.000 0.252 32 K C -1.214 175.313 176.600 -0.121 0.000 0.932 32 K CA -0.589 55.663 56.287 -0.059 0.000 0.794 32 K CB 2.294 34.742 32.500 -0.087 0.000 1.241 32 K HN -0.004 nan 8.250 nan 0.000 0.428 33 A N 1.044 123.827 122.820 -0.062 0.000 2.435 33 A HA 0.623 4.949 4.320 0.010 0.000 0.304 33 A C -0.343 177.249 177.584 0.014 0.000 1.064 33 A CA -0.620 51.352 52.037 -0.108 0.000 0.727 33 A CB 1.201 20.111 19.000 -0.150 0.000 1.284 33 A HN 0.683 nan 8.150 nan 0.000 0.415 34 S N 0.783 116.474 115.700 -0.014 0.000 2.610 34 S HA 0.396 4.872 4.470 0.010 0.000 0.273 34 S C 1.246 175.928 174.600 0.136 0.000 1.274 34 S CA 0.215 58.434 58.200 0.030 0.000 1.023 34 S CB 1.278 64.487 63.200 0.014 0.000 0.962 34 S HN 1.752 nan 8.310 nan 0.000 0.523 35 S N 1.822 117.636 115.700 0.191 0.000 2.400 35 S HA -0.179 4.297 4.470 0.010 0.000 0.232 35 S C 1.751 176.425 174.600 0.123 0.000 1.025 35 S CA 1.107 59.430 58.200 0.205 0.000 0.993 35 S CB -0.624 62.702 63.200 0.210 0.000 0.808 35 S HN 0.690 nan 8.310 nan 0.000 0.478 36 K N 1.608 122.061 120.400 0.089 0.000 2.009 36 K HA -0.063 4.263 4.320 0.010 0.000 0.210 36 K C 2.410 179.058 176.600 0.079 0.000 1.049 36 K CA 1.932 58.260 56.287 0.070 0.000 0.929 36 K CB -1.004 31.521 32.500 0.042 0.000 0.714 36 K HN 0.633 nan 8.250 nan 0.000 0.440 37 Q N -0.411 119.430 119.800 0.068 0.000 2.096 37 Q HA -0.124 4.222 4.340 0.010 0.000 0.204 37 Q C 2.208 178.328 176.000 0.199 0.000 0.982 37 Q CA 1.910 57.764 55.803 0.085 0.000 0.850 37 Q CB -0.177 28.541 28.738 -0.033 0.000 0.901 37 Q HN 0.336 nan 8.270 nan 0.000 0.422 38 I N 0.164 120.861 120.570 0.211 0.000 2.202 38 I HA -0.261 3.915 4.170 0.010 0.000 0.242 38 I C 2.392 178.625 176.117 0.193 0.000 1.091 38 I CA 0.908 62.354 61.300 0.244 0.000 1.368 38 I CB -0.401 37.737 38.000 0.230 0.000 1.058 38 I HN 0.162 nan 8.210 nan 0.000 0.410 39 A N 0.674 123.591 122.820 0.161 0.000 1.883 39 A HA -0.260 4.066 4.320 0.010 0.000 0.217 39 A C 1.964 179.604 177.584 0.093 0.000 1.186 39 A CA 2.271 54.386 52.037 0.130 0.000 0.624 39 A CB -0.689 18.377 19.000 0.110 0.000 0.822 39 A HN 0.352 nan 8.150 nan 0.000 0.444 40 D N -0.035 120.418 120.400 0.088 0.000 2.144 40 D HA -0.035 4.611 4.640 0.010 0.000 0.199 40 D C 2.184 178.518 176.300 0.057 0.000 0.984 40 D CA 1.524 55.562 54.000 0.064 0.000 0.834 40 D CB -0.448 40.388 40.800 0.060 0.000 0.955 40 D HN 0.440 nan 8.370 nan 0.000 0.465 41 A N 0.460 123.330 122.820 0.083 0.000 1.930 41 A HA -0.076 4.250 4.320 0.010 0.000 0.217 41 A C 2.061 179.647 177.584 0.003 0.000 1.175 41 A CA 0.706 52.772 52.037 0.048 0.000 0.627 41 A CB -0.352 18.679 19.000 0.051 0.000 0.815 41 A HN 0.175 nan 8.150 nan 0.000 0.443 42 L N -1.338 119.896 121.223 0.018 0.000 2.446 42 L HA 0.113 4.459 4.340 0.010 0.000 0.219 42 L C 1.724 178.578 176.870 -0.026 0.000 1.116 42 L CA 1.581 56.414 54.840 -0.012 0.000 0.844 42 L CB -1.162 40.908 42.059 0.020 0.000 0.970 42 L HN 0.655 nan 8.230 nan 0.000 0.457 43 G N 1.478 110.274 108.800 -0.007 0.000 2.198 43 G HA2 -0.288 3.678 3.960 0.010 0.000 0.260 43 G HA3 -0.288 3.678 3.960 0.010 0.000 0.260 43 G C 0.443 175.335 174.900 -0.013 0.000 1.025 43 G CA 0.827 45.913 45.100 -0.022 0.000 0.769 43 G HN 0.508 nan 8.290 nan 0.000 0.507 44 I N -3.655 116.928 120.570 0.021 0.000 3.217 44 I HA 0.787 4.963 4.170 0.010 0.000 0.308 44 I C -0.034 176.122 176.117 0.066 0.000 1.091 44 I CA -1.394 59.931 61.300 0.041 0.000 1.013 44 I CB 1.381 39.414 38.000 0.054 0.000 1.250 44 I HN -0.068 nan 8.210 nan 0.000 0.496 45 D N 1.719 122.162 120.400 0.073 0.000 2.371 45 D HA 0.054 4.700 4.640 0.010 0.000 0.256 45 D C 1.210 177.568 176.300 0.098 0.000 1.193 45 D CA 0.450 54.496 54.000 0.076 0.000 0.881 45 D CB 1.278 42.120 40.800 0.071 0.000 1.143 45 D HN 0.639 nan 8.370 nan 0.000 0.473 46 S N 3.087 118.840 115.700 0.089 0.000 2.423 46 S HA -0.280 4.196 4.470 0.010 0.000 0.238 46 S C 1.851 176.512 174.600 0.102 0.000 1.028 46 S CA 1.657 59.915 58.200 0.097 0.000 1.000 46 S CB -0.209 63.036 63.200 0.076 0.000 0.797 46 S HN 0.611 nan 8.310 nan 0.000 0.487 47 A N -0.056 122.818 122.820 0.090 0.000 2.014 47 A HA 0.022 4.348 4.320 0.010 0.000 0.218 47 A C 2.266 179.919 177.584 0.115 0.000 1.163 47 A CA 1.774 53.865 52.037 0.090 0.000 0.652 47 A CB -1.026 18.016 19.000 0.069 0.000 0.808 47 A HN 0.599 nan 8.150 nan 0.000 0.449 48 T N -0.391 114.242 114.554 0.131 0.000 2.857 48 T HA -0.083 4.273 4.350 0.010 0.000 0.266 48 T C 1.846 176.690 174.700 0.240 0.000 1.048 48 T CA 1.355 63.555 62.100 0.167 0.000 1.139 48 T CB -0.379 68.584 68.868 0.158 0.000 0.874 48 T HN 0.140 nan 8.240 nan 0.000 0.455 49 V N 1.372 121.437 119.914 0.251 0.000 2.332 49 V HA -0.206 3.920 4.120 0.010 0.000 0.248 49 V C 2.652 178.885 176.094 0.232 0.000 1.055 49 V CA 1.744 64.219 62.300 0.291 0.000 1.038 49 V CB -0.542 31.380 31.823 0.166 0.000 0.651 49 V HN 0.318 nan 8.190 nan 0.000 0.450 50 R N -0.678 119.927 120.500 0.176 0.000 2.093 50 R HA -0.008 4.338 4.340 0.010 0.000 0.224 50 R C 2.581 178.972 176.300 0.153 0.000 1.101 50 R CA 0.966 57.169 56.100 0.173 0.000 0.979 50 R CB -0.153 30.228 30.300 0.136 0.000 0.877 50 R HN 0.461 nan 8.270 nan 0.000 0.441 51 R N 0.298 120.883 120.500 0.142 0.000 2.075 51 R HA -0.092 4.254 4.340 0.010 0.000 0.232 51 R C 1.473 177.876 176.300 0.172 0.000 1.126 51 R CA 1.365 57.542 56.100 0.128 0.000 0.963 51 R CB -0.301 30.094 30.300 0.158 0.000 0.858 51 R HN 0.235 nan 8.270 nan 0.000 0.435 52 D N 0.658 121.170 120.400 0.187 0.000 2.092 52 D HA -0.165 4.481 4.640 0.010 0.000 0.193 52 D C 1.697 177.704 176.300 -0.488 0.000 0.994 52 D CA 1.323 55.339 54.000 0.027 0.000 0.828 52 D CB -0.348 40.601 40.800 0.248 0.000 0.963 52 D HN 0.077 nan 8.370 nan 0.000 0.450 53 F N 1.218 120.924 119.950 -0.407 0.000 2.333 53 F HA -0.126 4.407 4.527 0.010 0.000 0.300 53 F C 2.541 178.176 175.800 -0.276 0.000 1.083 53 F CA 0.923 58.698 58.000 -0.374 0.000 1.395 53 F CB -0.586 38.306 39.000 -0.182 0.000 1.056 53 F HN -0.056 nan 8.300 nan 0.000 0.529 54 S N -1.126 114.502 115.700 -0.120 0.000 2.469 54 S HA -0.233 4.243 4.470 0.010 0.000 0.238 54 S C 1.610 175.968 174.600 -0.405 0.000 0.998 54 S CA 1.030 59.087 58.200 -0.238 0.000 0.957 54 S CB -0.957 62.049 63.200 -0.325 0.000 0.764 54 S HN 0.463 nan 8.310 nan 0.000 0.514 55 Y N -0.081 120.025 120.300 -0.323 0.000 2.482 55 Y HA 0.391 4.948 4.550 0.011 0.000 0.270 55 Y C 0.576 176.439 175.900 -0.061 0.000 1.152 55 Y CA -0.411 57.555 58.100 -0.223 0.000 1.292 55 Y CB -0.008 38.297 38.460 -0.259 0.000 1.070 55 Y HN 0.261 nan 8.280 nan 0.000 0.528 56 F N 0.457 120.393 119.950 -0.023 0.000 2.798 56 F HA 0.476 5.008 4.527 0.009 0.000 0.291 56 F C 1.385 176.911 175.800 -0.456 0.000 1.174 56 F CA -0.588 57.265 58.000 -0.246 0.000 1.392 56 F CB -0.680 37.998 39.000 -0.537 0.000 0.966 56 F HN 0.066 nan 8.300 nan 0.000 0.509 57 G N 0.595 109.358 108.800 -0.061 0.000 2.645 57 G HA2 -0.331 3.635 3.960 0.010 0.000 0.239 57 G HA3 -0.331 3.635 3.960 0.010 0.000 0.239 57 G C 0.948 175.782 174.900 -0.110 0.000 1.331 57 G CA 0.138 45.179 45.100 -0.098 0.000 0.890 57 G HN 0.307 nan 8.290 nan 0.000 0.572 58 E N -0.465 119.678 120.200 -0.094 0.000 2.160 58 E HA -0.082 4.274 4.350 0.010 0.000 0.195 58 E C 2.729 179.297 176.600 -0.053 0.000 0.991 58 E CA 1.410 57.776 56.400 -0.056 0.000 0.810 58 E CB -0.140 29.534 29.700 -0.043 0.000 0.742 58 E HN 0.450 nan 8.360 nan 0.000 0.466 59 L N -0.912 120.231 121.223 -0.134 0.000 2.156 59 L HA -0.057 4.289 4.340 0.010 0.000 0.208 59 L C 2.233 179.163 176.870 0.101 0.000 1.095 59 L CA 1.065 55.852 54.840 -0.087 0.000 0.770 59 L CB -0.061 41.843 42.059 -0.259 0.000 0.914 59 L HN 0.188 nan 8.230 nan 0.000 0.439 60 G N -1.487 107.362 108.800 0.082 0.000 3.020 60 G HA2 -0.031 3.935 3.960 0.010 0.000 0.217 60 G HA3 -0.031 3.935 3.960 0.010 0.000 0.217 60 G C 1.563 176.679 174.900 0.359 0.000 1.144 60 G CA -0.325 44.995 45.100 0.366 0.000 0.760 60 G HN 0.140 nan 8.290 nan 0.000 0.548 61 R N -0.112 120.486 120.500 0.163 0.000 2.316 61 R HA 0.126 4.472 4.340 0.010 0.000 0.202 61 R C 0.313 176.689 176.300 0.126 0.000 1.029 61 R CA 0.207 56.368 56.100 0.102 0.000 1.018 61 R CB 0.106 30.426 30.300 0.033 0.000 0.888 61 R HN 0.192 nan 8.270 nan 0.000 0.471 62 R N -1.131 119.463 120.500 0.158 0.000 2.393 62 R HA 0.212 4.558 4.340 0.010 0.000 0.310 62 R C 0.643 177.019 176.300 0.126 0.000 0.968 62 R CA -0.314 55.884 56.100 0.162 0.000 0.867 62 R CB 1.551 31.938 30.300 0.145 0.000 1.124 62 R HN -0.005 nan 8.270 nan 0.000 0.450 63 G N 3.062 111.971 108.800 0.183 0.000 3.094 63 G HA2 0.052 4.018 3.960 0.010 0.000 0.208 63 G HA3 0.052 4.018 3.960 0.010 0.000 0.208 63 G C -0.074 174.784 174.900 -0.071 0.000 1.189 63 G CA 0.383 45.543 45.100 0.100 0.000 0.856 63 G HN 0.606 nan 8.290 nan 0.000 0.510 64 F N -4.974 114.552 119.950 -0.707 0.000 2.807 64 F HA 0.510 5.043 4.527 0.010 0.000 0.316 64 F C 0.622 176.047 175.800 -0.625 0.000 1.162 64 F CA -0.731 56.885 58.000 -0.640 0.000 0.910 64 F CB 0.676 39.502 39.000 -0.291 0.000 1.314 64 F HN 0.289 nan 8.300 nan 0.000 0.454 65 G N 1.355 109.673 108.800 -0.802 0.000 2.395 65 G HA2 -0.300 3.666 3.960 0.010 0.000 0.300 65 G HA3 -0.300 3.666 3.960 0.010 0.000 0.300 65 G C -0.823 173.804 174.900 -0.456 0.000 0.998 65 G CA 0.305 44.993 45.100 -0.688 0.000 1.046 65 G HN 0.799 nan 8.290 nan 0.000 0.513 66 Y N 0.108 120.333 120.300 -0.124 0.000 2.465 66 Y HA 0.257 4.813 4.550 0.011 0.000 0.331 66 Y C 1.026 176.982 175.900 0.093 0.000 1.102 66 Y CA -0.967 57.156 58.100 0.039 0.000 1.358 66 Y CB 0.689 39.281 38.460 0.221 0.000 1.213 66 Y HN 0.260 nan 8.280 nan 0.000 0.525 67 D N 3.223 123.758 120.400 0.225 0.000 2.346 67 D HA 0.013 4.659 4.640 0.010 0.000 0.260 67 D C 0.713 177.185 176.300 0.286 0.000 1.252 67 D CA 0.316 54.414 54.000 0.162 0.000 0.895 67 D CB 1.231 42.078 40.800 0.078 0.000 1.097 67 D HN 0.422 nan 8.370 nan 0.000 0.489 68 V N 5.141 125.233 119.914 0.297 0.000 2.379 68 V HA -0.164 3.962 4.120 0.010 0.000 0.245 68 V C 2.516 178.831 176.094 0.367 0.000 1.044 68 V CA 1.482 64.056 62.300 0.456 0.000 1.036 68 V CB -0.368 31.620 31.823 0.275 0.000 0.664 68 V HN 0.584 nan 8.190 nan 0.000 0.453 69 K N 0.244 120.767 120.400 0.205 0.000 2.002 69 K HA -0.203 4.123 4.320 0.010 0.000 0.209 69 K C 2.239 178.912 176.600 0.121 0.000 1.048 69 K CA 1.637 58.013 56.287 0.147 0.000 0.930 69 K CB -0.100 32.457 32.500 0.095 0.000 0.714 69 K HN 0.348 nan 8.250 nan 0.000 0.438 70 K N 0.322 120.776 120.400 0.090 0.000 2.097 70 K HA -0.090 4.236 4.320 0.010 0.000 0.205 70 K C 2.123 178.717 176.600 -0.011 0.000 1.050 70 K CA 1.154 57.466 56.287 0.041 0.000 0.938 70 K CB -0.023 32.487 32.500 0.017 0.000 0.718 70 K HN 0.133 nan 8.250 nan 0.000 0.442 71 L N 0.682 121.871 121.223 -0.056 0.000 2.131 71 L HA -0.066 4.280 4.340 0.010 0.000 0.206 71 L C 2.576 179.248 176.870 -0.329 0.000 1.087 71 L CA 0.612 55.229 54.840 -0.371 0.000 0.767 71 L CB -0.203 41.519 42.059 -0.563 0.000 0.917 71 L HN 0.271 nan 8.230 nan 0.000 0.441 72 M N -0.008 119.619 119.600 0.045 0.000 2.088 72 M HA -0.306 4.180 4.480 0.010 0.000 0.256 72 M C 1.980 178.419 176.300 0.232 0.000 1.071 72 M CA 2.029 57.455 55.300 0.211 0.000 1.097 72 M CB -0.262 32.457 32.600 0.198 0.000 1.315 72 M HN 0.323 nan 8.290 nan 0.000 0.406 73 N N -0.188 118.589 118.700 0.128 0.000 2.188 73 N HA -0.151 4.595 4.740 0.010 0.000 0.184 73 N C 1.622 177.139 175.510 0.013 0.000 1.018 73 N CA 1.431 54.538 53.050 0.096 0.000 0.858 73 N CB -0.552 37.975 38.487 0.066 0.000 0.989 73 N HN 0.409 nan 8.380 nan 0.000 0.426 74 F N 1.352 121.163 119.950 -0.232 0.000 2.095 74 F HA -0.182 4.351 4.527 0.010 0.000 0.298 74 F C 1.828 177.415 175.800 -0.355 0.000 1.104 74 F CA 1.354 59.135 58.000 -0.366 0.000 1.232 74 F CB -0.335 38.305 39.000 -0.600 0.000 0.987 74 F HN -0.146 nan 8.300 nan 0.000 0.475 75 F N 0.501 120.387 119.950 -0.106 0.000 2.113 75 F HA -0.051 4.483 4.527 0.010 0.000 0.297 75 F C 2.639 178.332 175.800 -0.178 0.000 1.103 75 F CA 1.058 58.949 58.000 -0.182 0.000 1.248 75 F CB -1.688 37.303 39.000 -0.015 0.000 0.999 75 F HN 0.047 nan 8.300 nan 0.000 0.475 76 A N 0.370 123.253 122.820 0.105 0.000 1.908 76 A HA -0.227 4.099 4.320 0.010 0.000 0.218 76 A C 2.229 179.715 177.584 -0.163 0.000 1.181 76 A CA 1.910 53.868 52.037 -0.131 0.000 0.627 76 A CB -0.933 18.050 19.000 -0.028 0.000 0.818 76 A HN 0.545 nan 8.150 nan 0.000 0.445 77 E N -0.224 119.873 120.200 -0.173 0.000 2.208 77 E HA -0.102 4.254 4.350 0.010 0.000 0.193 77 E C 1.832 178.269 176.600 -0.272 0.000 0.988 77 E CA 1.030 57.303 56.400 -0.211 0.000 0.828 77 E CB -0.337 29.259 29.700 -0.173 0.000 0.763 77 E HN 0.622 nan 8.360 nan 0.000 0.478 78 I N 1.160 121.516 120.570 -0.356 0.000 2.252 78 I HA -0.223 3.953 4.170 0.010 0.000 0.245 78 I C 2.440 178.456 176.117 -0.170 0.000 1.102 78 I CA 0.926 62.044 61.300 -0.304 0.000 1.385 78 I CB -0.039 37.762 38.000 -0.332 0.000 1.064 78 I HN 0.118 nan 8.210 nan 0.000 0.414 79 L N 0.108 121.241 121.223 -0.150 0.000 2.465 79 L HA -0.094 4.252 4.340 0.010 0.000 0.224 79 L C 0.943 177.776 176.870 -0.062 0.000 1.145 79 L CA 1.126 55.910 54.840 -0.093 0.000 0.834 79 L CB -0.483 41.501 42.059 -0.125 0.000 0.944 79 L HN 0.334 nan 8.230 nan 0.000 0.451 80 N N -1.243 117.363 118.700 -0.157 0.000 2.214 80 N HA -0.026 4.720 4.740 0.010 0.000 0.214 80 N C 0.014 175.230 175.510 -0.489 0.000 1.132 80 N CA -0.163 52.708 53.050 -0.299 0.000 0.856 80 N CB 0.356 38.706 38.487 -0.229 0.000 1.020 80 N HN 0.024 nan 8.380 nan 0.000 0.509 81 D N 1.568 121.800 120.400 -0.281 0.000 2.713 81 D HA 0.024 4.670 4.640 0.010 0.000 0.229 81 D C -0.777 175.448 176.300 -0.126 0.000 1.136 81 D CA -0.077 53.798 54.000 -0.210 0.000 1.010 81 D CB -0.521 40.201 40.800 -0.130 0.000 1.084 81 D HN 0.461 nan 8.370 nan 0.000 0.495 82 H N -2.389 116.645 119.070 -0.060 0.000 3.014 82 H HA 0.526 5.089 4.556 0.011 0.000 0.337 82 H C -0.239 175.064 175.328 -0.042 0.000 1.320 82 H CA -1.021 54.997 56.048 -0.050 0.000 1.128 82 H CB 0.194 29.923 29.762 -0.056 0.000 1.862 82 H HN -0.062 nan 8.280 nan 0.000 0.536 83 S N -0.229 115.544 115.700 0.122 0.000 2.652 83 S HA 0.259 4.735 4.470 0.010 0.000 0.267 83 S C 0.236 174.935 174.600 0.165 0.000 1.201 83 S CA -0.373 57.870 58.200 0.072 0.000 0.996 83 S CB 0.810 64.034 63.200 0.041 0.000 1.054 83 S HN 0.804 nan 8.310 nan 0.000 0.561 84 T N 1.578 116.183 114.554 0.083 0.000 2.853 84 T HA 0.329 4.685 4.350 0.010 0.000 0.298 84 T C -0.578 174.163 174.700 0.068 0.000 0.978 84 T CA 0.228 62.376 62.100 0.081 0.000 1.152 84 T CB -0.605 68.288 68.868 0.041 0.000 0.914 84 T HN 0.658 nan 8.240 nan 0.000 0.539 85 T N 6.597 121.182 114.554 0.053 0.000 2.786 85 T HA 0.364 4.720 4.350 0.010 0.000 0.283 85 T C -0.055 174.639 174.700 -0.011 0.000 0.992 85 T CA -0.906 61.188 62.100 -0.009 0.000 0.954 85 T CB 0.668 69.471 68.868 -0.109 0.000 0.934 85 T HN 0.484 nan 8.240 nan 0.000 0.440 86 N N 2.128 120.829 118.700 0.001 0.000 2.499 86 N HA 0.486 5.232 4.740 0.010 0.000 0.281 86 N C -0.741 174.774 175.510 0.007 0.000 1.098 86 N CA -0.279 52.781 53.050 0.015 0.000 0.979 86 N CB 1.536 40.042 38.487 0.031 0.000 1.121 86 N HN 0.297 nan 8.380 nan 0.000 0.466 87 V N 2.920 122.846 119.914 0.020 0.000 2.656 87 V HA 0.446 4.572 4.120 0.010 0.000 0.307 87 V C 0.207 176.336 176.094 0.059 0.000 1.051 87 V CA -0.932 61.382 62.300 0.023 0.000 0.893 87 V CB 1.751 33.575 31.823 0.002 0.000 0.999 87 V HN 0.612 nan 8.190 nan 0.000 0.426 88 M N 4.208 123.856 119.600 0.079 0.000 2.367 88 M HA 0.825 5.311 4.480 0.010 0.000 0.339 88 M C -1.069 175.299 176.300 0.114 0.000 1.177 88 M CA -0.459 54.916 55.300 0.125 0.000 1.068 88 M CB 1.640 34.373 32.600 0.220 0.000 1.602 88 M HN 0.495 nan 8.290 nan 0.000 0.457 89 L N 3.561 124.848 121.223 0.106 0.000 2.309 89 L HA 0.713 5.059 4.340 0.010 0.000 0.282 89 L C -1.402 175.553 176.870 0.142 0.000 1.036 89 L CA -0.390 54.500 54.840 0.083 0.000 0.806 89 L CB 1.887 43.956 42.059 0.017 0.000 1.220 89 L HN 0.691 nan 8.230 nan 0.000 0.429 90 V N 4.552 124.533 119.914 0.112 0.000 2.349 90 V HA 0.799 4.925 4.120 0.010 0.000 0.284 90 V C 0.267 176.399 176.094 0.063 0.000 1.014 90 V CA -0.017 62.356 62.300 0.123 0.000 0.826 90 V CB 0.766 32.629 31.823 0.067 0.000 1.009 90 V HN 1.047 nan 8.190 nan 0.000 0.431 91 G N 3.306 112.137 108.800 0.052 0.000 2.607 91 G HA2 -0.123 3.843 3.960 0.010 0.000 0.613 91 G HA3 -0.123 3.843 3.960 0.010 0.000 0.613 91 G C -0.320 174.561 174.900 -0.033 0.000 1.099 91 G CA -0.477 44.630 45.100 0.011 0.000 1.280 91 G HN 0.781 nan 8.290 nan 0.000 0.573 92 C N 2.717 121.993 119.300 -0.040 0.000 2.439 92 C HA 0.606 5.072 4.460 0.010 0.000 0.411 92 C C 1.990 176.937 174.990 -0.073 0.000 1.337 92 C CA 0.165 59.133 59.018 -0.082 0.000 1.716 92 C CB -1.211 26.473 27.740 -0.094 0.000 2.332 92 C HN 1.009 nan 8.230 nan 0.000 0.594 93 G N 1.446 110.209 108.800 -0.063 0.000 3.311 93 G HA2 0.065 4.031 3.960 0.010 0.000 0.169 93 G HA3 0.065 4.031 3.960 0.010 0.000 0.169 93 G C 0.843 175.704 174.900 -0.064 0.000 1.852 93 G CA 0.198 45.270 45.100 -0.048 0.000 1.010 93 G HN 0.481 nan 8.290 nan 0.000 0.530 94 N N -0.953 117.710 118.700 -0.061 0.000 2.288 94 N HA 0.015 4.761 4.740 0.010 0.000 0.199 94 N C 2.168 177.618 175.510 -0.100 0.000 1.043 94 N CA 0.270 53.283 53.050 -0.061 0.000 0.947 94 N CB -0.105 38.360 38.487 -0.038 0.000 1.140 94 N HN 0.251 nan 8.380 nan 0.000 0.490 95 I N 1.359 121.854 120.570 -0.124 0.000 2.300 95 I HA -0.160 4.016 4.170 0.010 0.000 0.252 95 I C 1.812 177.759 176.117 -0.283 0.000 1.119 95 I CA 1.459 62.635 61.300 -0.207 0.000 1.384 95 I CB -0.930 36.916 38.000 -0.256 0.000 1.062 95 I HN 0.289 nan 8.210 nan 0.000 0.426 96 G N 0.025 108.677 108.800 -0.247 0.000 2.408 96 G HA2 -0.251 3.715 3.960 0.010 0.000 0.217 96 G HA3 -0.251 3.715 3.960 0.010 0.000 0.217 96 G C 1.893 176.674 174.900 -0.198 0.000 1.150 96 G CA 0.625 45.593 45.100 -0.219 0.000 0.776 96 G HN 0.369 nan 8.290 nan 0.000 0.542 97 R N 0.410 120.806 120.500 -0.173 0.000 2.112 97 R HA -0.164 4.182 4.340 0.010 0.000 0.242 97 R C 2.973 179.124 176.300 -0.248 0.000 1.137 97 R CA 1.669 57.643 56.100 -0.209 0.000 0.944 97 R CB -0.499 29.741 30.300 -0.101 0.000 0.857 97 R HN 0.337 nan 8.270 nan 0.000 0.435 98 A N 0.986 123.735 122.820 -0.118 0.000 1.865 98 A HA -0.170 4.156 4.320 0.010 0.000 0.217 98 A C 2.270 179.806 177.584 -0.080 0.000 1.191 98 A CA 1.385 53.395 52.037 -0.045 0.000 0.623 98 A CB -0.682 18.279 19.000 -0.066 0.000 0.826 98 A HN 0.312 nan 8.150 nan 0.000 0.444 99 L N -1.134 120.005 121.223 -0.140 0.000 2.131 99 L HA -0.162 4.184 4.340 0.010 0.000 0.210 99 L C 2.496 179.327 176.870 -0.064 0.000 1.092 99 L CA 0.856 55.641 54.840 -0.091 0.000 0.759 99 L CB -0.501 41.502 42.059 -0.093 0.000 0.903 99 L HN 0.423 nan 8.230 nan 0.000 0.435 100 L N -0.578 120.546 121.223 -0.165 0.000 2.127 100 L HA -0.237 4.109 4.340 0.010 0.000 0.211 100 L C 2.212 178.978 176.870 -0.174 0.000 1.089 100 L CA 1.960 56.674 54.840 -0.211 0.000 0.757 100 L CB -0.488 41.362 42.059 -0.348 0.000 0.899 100 L HN 0.279 nan 8.230 nan 0.000 0.434 101 H N -3.703 115.349 119.070 -0.030 0.000 2.544 101 H HA 0.024 4.587 4.556 0.011 0.000 0.269 101 H C -0.104 175.211 175.328 -0.022 0.000 0.970 101 H CA -0.037 55.994 56.048 -0.030 0.000 1.219 101 H CB 0.108 29.858 29.762 -0.021 0.000 1.421 101 H HN 0.281 nan 8.280 nan 0.000 0.555 102 Y N 2.040 122.283 120.300 -0.095 0.000 2.377 102 Y HA 0.115 4.671 4.550 0.010 0.000 0.330 102 Y C 0.290 175.976 175.900 -0.356 0.000 1.108 102 Y CA -0.482 57.468 58.100 -0.251 0.000 1.308 102 Y CB 0.412 38.640 38.460 -0.387 0.000 1.216 102 Y HN -0.029 nan 8.280 nan 0.000 0.518 103 R N 7.245 127.289 120.500 -0.759 0.000 2.275 103 R HA 0.237 4.583 4.340 0.010 0.000 0.326 103 R C -1.456 174.425 176.300 -0.698 0.000 0.973 103 R CA -0.586 55.191 56.100 -0.538 0.000 0.854 103 R CB 0.174 30.289 30.300 -0.308 0.000 1.156 103 R HN 0.646 nan 8.270 nan 0.000 0.487 104 F N 2.785 122.581 119.950 -0.256 0.000 2.553 104 F HA -0.007 4.525 4.527 0.009 0.000 0.356 104 F C 1.642 177.393 175.800 -0.081 0.000 1.142 104 F CA 0.411 58.346 58.000 -0.108 0.000 1.322 104 F CB 0.235 39.266 39.000 0.051 0.000 1.126 104 F HN 0.359 nan 8.300 nan 0.000 0.599 105 H N 3.207 122.343 119.070 0.111 0.000 2.972 105 H HA -0.092 4.469 4.556 0.010 0.000 0.343 105 H C 0.761 176.129 175.328 0.066 0.000 1.054 105 H CA 0.275 56.356 56.048 0.055 0.000 1.412 105 H CB 0.689 30.488 29.762 0.062 0.000 1.385 105 H HN 0.682 nan 8.280 nan 0.000 0.600 106 D N 4.225 124.534 120.400 -0.152 0.000 2.133 106 D HA -0.178 4.468 4.640 0.010 0.000 0.192 106 D C 2.131 178.524 176.300 0.156 0.000 1.001 106 D CA 1.350 55.351 54.000 0.001 0.000 0.844 106 D CB 0.039 40.781 40.800 -0.096 0.000 0.944 106 D HN 0.602 nan 8.370 nan 0.000 0.447 107 R N 0.172 120.891 120.500 0.364 0.000 2.154 107 R HA -0.131 4.215 4.340 0.010 0.000 0.248 107 R C 1.654 177.995 176.300 0.067 0.000 1.155 107 R CA 1.187 57.387 56.100 0.167 0.000 0.979 107 R CB -0.199 30.151 30.300 0.083 0.000 0.869 107 R HN 0.250 nan 8.270 nan 0.000 0.452 108 N N 0.885 119.657 118.700 0.120 0.000 2.459 108 N HA -0.078 4.668 4.740 0.010 0.000 0.181 108 N C -0.102 175.455 175.510 0.078 0.000 1.046 108 N CA 0.587 53.679 53.050 0.070 0.000 0.904 108 N CB 0.089 38.635 38.487 0.098 0.000 0.964 108 N HN 0.136 nan 8.380 nan 0.000 0.444 109 K N 0.417 120.858 120.400 0.069 0.000 3.156 109 K HA -0.190 4.136 4.320 0.010 0.000 0.266 109 K C -0.349 176.337 176.600 0.143 0.000 0.966 109 K CA 0.526 56.861 56.287 0.080 0.000 0.719 109 K CB -1.626 30.872 32.500 -0.003 0.000 1.333 109 K HN 0.468 nan 8.250 nan 0.000 0.468 110 M N -1.907 117.729 119.600 0.060 0.000 2.414 110 M HA 0.543 5.029 4.480 0.010 0.000 0.287 110 M C -1.520 174.786 176.300 0.009 0.000 1.181 110 M CA -1.059 54.221 55.300 -0.033 0.000 0.933 110 M CB 2.671 35.154 32.600 -0.196 0.000 1.732 110 M HN -0.098 nan 8.290 nan 0.000 0.486 111 Q N 2.225 122.050 119.800 0.042 0.000 2.426 111 Q HA 0.621 4.967 4.340 0.010 0.000 0.278 111 Q C -1.991 174.086 176.000 0.128 0.000 1.007 111 Q CA -0.352 55.550 55.803 0.166 0.000 0.850 111 Q CB 2.540 31.352 28.738 0.124 0.000 1.427 111 Q HN 0.955 nan 8.270 nan 0.000 0.391 112 I N 2.334 123.021 120.570 0.196 0.000 2.421 112 I HA 0.123 4.299 4.170 0.010 0.000 0.291 112 I C 0.905 177.053 176.117 0.051 0.000 1.089 112 I CA 0.372 61.742 61.300 0.117 0.000 1.354 112 I CB 0.740 38.819 38.000 0.131 0.000 1.413 112 I HN 0.763 nan 8.210 nan 0.000 0.513 113 S N 6.726 122.443 115.700 0.028 0.000 2.512 113 S HA 0.291 4.767 4.470 0.010 0.000 0.216 113 S C 0.293 174.865 174.600 -0.047 0.000 1.006 113 S CA -0.438 57.764 58.200 0.003 0.000 0.915 113 S CB 0.349 63.566 63.200 0.028 0.000 0.824 113 S HN 0.694 nan 8.310 nan 0.000 0.497 114 M N -0.120 119.440 119.600 -0.067 0.000 2.520 114 M HA 0.868 5.354 4.480 0.010 0.000 0.280 114 M C -1.783 174.373 176.300 -0.240 0.000 1.232 114 M CA -0.975 54.192 55.300 -0.223 0.000 0.892 114 M CB 1.673 34.143 32.600 -0.217 0.000 1.728 114 M HN 0.012 nan 8.290 nan 0.000 0.475 115 A N 1.705 124.236 122.820 -0.482 0.000 2.413 115 A HA 0.967 5.293 4.320 0.010 0.000 0.307 115 A C -1.944 175.273 177.584 -0.611 0.000 1.087 115 A CA -0.561 51.263 52.037 -0.355 0.000 0.750 115 A CB 1.369 20.206 19.000 -0.272 0.000 1.296 115 A HN 0.752 nan 8.150 nan 0.000 0.423 116 F N 0.484 120.377 119.950 -0.095 0.000 2.578 116 F HA 0.584 5.119 4.527 0.013 0.000 0.311 116 F C -0.209 175.566 175.800 -0.041 0.000 1.094 116 F CA -0.216 57.756 58.000 -0.048 0.000 0.923 116 F CB 2.642 41.639 39.000 -0.005 0.000 1.230 116 F HN 0.590 nan 8.300 nan 0.000 0.450 117 D N 1.432 121.930 120.400 0.163 0.000 2.579 117 D HA 0.369 5.015 4.640 0.010 0.000 0.257 117 D C -1.058 175.303 176.300 0.103 0.000 1.176 117 D CA -0.556 53.501 54.000 0.096 0.000 0.914 117 D CB 2.376 43.193 40.800 0.029 0.000 1.431 117 D HN 0.601 nan 8.370 nan 0.000 0.454 118 L N -0.124 121.138 121.223 0.066 0.000 2.525 118 L HA 0.207 4.553 4.340 0.010 0.000 0.278 118 L C 0.261 177.164 176.870 0.055 0.000 1.218 118 L CA -0.074 54.799 54.840 0.055 0.000 0.878 118 L CB 0.369 42.449 42.059 0.035 0.000 1.127 118 L HN 0.233 nan 8.230 nan 0.000 0.492 119 D N 1.031 121.466 120.400 0.059 0.000 2.265 119 D HA -0.188 4.458 4.640 0.010 0.000 0.208 119 D C 2.199 178.523 176.300 0.040 0.000 0.977 119 D CA 1.600 55.635 54.000 0.058 0.000 0.871 119 D CB 0.169 41.004 40.800 0.058 0.000 0.925 119 D HN 0.862 nan 8.370 nan 0.000 0.485 120 S N -0.268 115.451 115.700 0.031 0.000 2.522 120 S HA -0.100 4.376 4.470 0.010 0.000 0.227 120 S C 0.954 175.565 174.600 0.017 0.000 0.986 120 S CA -0.329 57.884 58.200 0.022 0.000 0.929 120 S CB -0.209 63.002 63.200 0.018 0.000 0.769 120 S HN 0.114 nan 8.310 nan 0.000 0.529 121 N N 1.850 120.561 118.700 0.018 0.000 2.381 121 N HA -0.025 4.721 4.740 0.010 0.000 0.241 121 N C 0.586 176.100 175.510 0.005 0.000 1.279 121 N CA 0.639 53.695 53.050 0.009 0.000 0.896 121 N CB 1.087 39.579 38.487 0.007 0.000 1.118 121 N HN 0.296 nan 8.380 nan 0.000 0.438 122 D N 1.617 122.016 120.400 -0.002 0.000 2.123 122 D HA -0.083 4.563 4.640 0.010 0.000 0.200 122 D C 1.662 177.955 176.300 -0.011 0.000 0.976 122 D CA 1.103 55.101 54.000 -0.004 0.000 0.831 122 D CB 0.093 40.890 40.800 -0.005 0.000 0.974 122 D HN 0.453 nan 8.370 nan 0.000 0.469 123 L N 0.421 121.630 121.223 -0.023 0.000 2.362 123 L HA 0.065 4.410 4.340 0.010 0.000 0.219 123 L C 0.670 177.508 176.870 -0.052 0.000 1.134 123 L CA 0.324 55.139 54.840 -0.043 0.000 0.807 123 L CB -0.732 41.288 42.059 -0.065 0.000 0.927 123 L HN -0.087 nan 8.230 nan 0.000 0.447 124 V N 0.796 120.693 119.914 -0.029 0.000 2.720 124 V HA 0.212 4.338 4.120 0.010 0.000 0.307 124 V C 1.641 177.739 176.094 0.007 0.000 1.071 124 V CA 1.229 63.523 62.300 -0.010 0.000 1.199 124 V CB 0.073 31.917 31.823 0.036 0.000 0.900 124 V HN 0.677 nan 8.190 nan 0.000 0.494 125 G N 3.975 112.792 108.800 0.029 0.000 2.708 125 G HA2 -0.253 3.713 3.960 0.010 0.000 0.229 125 G HA3 -0.253 3.713 3.960 0.010 0.000 0.229 125 G C 0.545 175.449 174.900 0.006 0.000 1.236 125 G CA 0.299 45.433 45.100 0.057 0.000 0.749 125 G HN 0.595 nan 8.290 nan 0.000 0.515 126 K N 1.119 121.504 120.400 -0.025 0.000 2.185 126 K HA 0.501 4.827 4.320 0.010 0.000 0.245 126 K C 0.133 176.683 176.600 -0.083 0.000 1.035 126 K CA 0.823 57.086 56.287 -0.040 0.000 0.847 126 K CB -0.157 32.321 32.500 -0.037 0.000 1.056 126 K HN 0.389 nan 8.250 nan 0.000 0.518 127 T N 0.414 114.924 114.554 -0.073 0.000 2.916 127 T HA 0.220 4.576 4.350 0.010 0.000 0.305 127 T C -0.658 174.001 174.700 -0.069 0.000 1.119 127 T CA -0.837 61.204 62.100 -0.098 0.000 1.008 127 T CB 1.611 70.433 68.868 -0.077 0.000 1.129 127 T HN 0.625 nan 8.240 nan 0.000 0.480 128 T N 0.495 115.003 114.554 -0.078 0.000 2.900 128 T HA 0.218 4.574 4.350 0.010 0.000 0.307 128 T C 1.136 175.829 174.700 -0.012 0.000 1.065 128 T CA -0.484 61.598 62.100 -0.030 0.000 1.105 128 T CB 0.751 69.602 68.868 -0.027 0.000 0.979 128 T HN 0.486 nan 8.240 nan 0.000 0.544 129 E N 0.312 120.520 120.200 0.013 0.000 2.338 129 E HA -0.123 4.233 4.350 0.010 0.000 0.197 129 E C 1.311 177.907 176.600 -0.007 0.000 1.007 129 E CA 0.789 57.187 56.400 -0.004 0.000 0.849 129 E CB -0.088 29.604 29.700 -0.014 0.000 0.774 129 E HN 0.766 nan 8.360 nan 0.000 0.506 130 D N -1.135 119.272 120.400 0.013 0.000 2.347 130 D HA -0.021 4.625 4.640 0.010 0.000 0.213 130 D C 1.149 177.437 176.300 -0.020 0.000 0.985 130 D CA 1.069 55.068 54.000 -0.002 0.000 0.879 130 D CB 0.360 41.176 40.800 0.027 0.000 0.919 130 D HN 0.286 nan 8.370 nan 0.000 0.526 131 G N -0.288 108.495 108.800 -0.028 0.000 2.260 131 G HA2 -0.170 3.796 3.960 0.010 0.000 0.179 131 G HA3 -0.170 3.796 3.960 0.010 0.000 0.179 131 G C 0.237 175.100 174.900 -0.062 0.000 1.002 131 G CA -0.072 45.005 45.100 -0.038 0.000 0.677 131 G HN 0.274 nan 8.290 nan 0.000 0.486 132 I N 3.383 123.901 120.570 -0.086 0.000 2.315 132 I HA 0.343 4.519 4.170 0.010 0.000 0.291 132 I C -1.860 174.117 176.117 -0.233 0.000 1.006 132 I CA -2.310 58.904 61.300 -0.143 0.000 1.265 132 I CB 1.507 39.423 38.000 -0.140 0.000 1.387 132 I HN -0.089 nan 8.210 nan 0.000 0.475 133 P HA 0.143 nan 4.420 nan 0.000 0.275 133 P C -0.715 176.067 177.300 -0.864 0.000 1.228 133 P CA -0.202 62.578 63.100 -0.532 0.000 0.786 133 P CB 1.506 32.880 31.700 -0.543 0.000 0.927 134 V N 4.195 123.639 119.914 -0.782 0.000 2.376 134 V HA 0.288 4.414 4.120 0.010 0.000 0.287 134 V C -0.479 175.238 176.094 -0.629 0.000 1.015 134 V CA -0.386 61.508 62.300 -0.678 0.000 0.834 134 V CB 0.146 31.768 31.823 -0.335 0.000 1.001 134 V HN 0.394 nan 8.190 nan 0.000 0.428 135 Y N 1.868 121.859 120.300 -0.514 0.000 2.534 135 Y HA 0.764 5.319 4.550 0.009 0.000 0.329 135 Y C 1.007 176.909 175.900 0.004 0.000 1.154 135 Y CA -1.212 56.705 58.100 -0.304 0.000 1.192 135 Y CB 1.014 39.209 38.460 -0.442 0.000 1.275 135 Y HN 0.653 nan 8.280 nan 0.000 0.491 136 G N 0.625 109.617 108.800 0.319 0.000 2.442 136 G HA2 0.276 4.242 3.960 0.010 0.000 0.249 136 G HA3 0.276 4.242 3.960 0.010 0.000 0.249 136 G C 0.706 175.839 174.900 0.388 0.000 1.263 136 G CA -0.462 44.806 45.100 0.280 0.000 0.846 136 G HN 0.824 nan 8.290 nan 0.000 0.555 137 I N 1.327 122.047 120.570 0.250 0.000 2.623 137 I HA -0.236 3.940 4.170 0.010 0.000 0.261 137 I C 2.787 178.918 176.117 0.024 0.000 1.204 137 I CA 1.272 62.622 61.300 0.083 0.000 1.444 137 I CB 0.031 38.046 38.000 0.025 0.000 1.094 137 I HN 0.546 nan 8.210 nan 0.000 0.451 138 S N 0.529 116.281 115.700 0.087 0.000 2.371 138 S HA -0.143 4.333 4.470 0.010 0.000 0.224 138 S C 2.055 176.701 174.600 0.077 0.000 1.029 138 S CA 1.780 60.015 58.200 0.059 0.000 0.978 138 S CB -0.361 62.877 63.200 0.063 0.000 0.833 138 S HN 0.601 nan 8.310 nan 0.000 0.466 139 T N 0.086 114.744 114.554 0.173 0.000 3.227 139 T HA 0.070 4.426 4.350 0.010 0.000 0.257 139 T C 1.447 176.298 174.700 0.253 0.000 1.162 139 T CA 0.485 62.724 62.100 0.231 0.000 1.051 139 T CB -0.508 68.564 68.868 0.339 0.000 0.953 139 T HN 0.329 nan 8.240 nan 0.000 0.535 140 I N 2.912 123.494 120.570 0.020 0.000 2.163 140 I HA -0.158 4.018 4.170 0.010 0.000 0.243 140 I C 1.695 177.772 176.117 -0.067 0.000 1.085 140 I CA 1.363 62.503 61.300 -0.267 0.000 1.347 140 I CB -0.494 37.224 38.000 -0.469 0.000 1.044 140 I HN 0.251 nan 8.210 nan 0.000 0.408 141 N N 0.162 118.839 118.700 -0.038 0.000 2.207 141 N HA -0.136 4.610 4.740 0.010 0.000 0.182 141 N C 1.457 176.967 175.510 -0.000 0.000 1.020 141 N CA 1.318 54.353 53.050 -0.025 0.000 0.858 141 N CB -0.233 38.235 38.487 -0.031 0.000 0.991 141 N HN 0.311 nan 8.380 nan 0.000 0.427 142 D N 0.026 120.426 120.400 -0.000 0.000 2.144 142 D HA -0.123 4.523 4.640 0.010 0.000 0.200 142 D C 1.439 177.706 176.300 -0.055 0.000 0.978 142 D CA 1.018 54.995 54.000 -0.039 0.000 0.833 142 D CB -0.293 40.463 40.800 -0.073 0.000 0.961 142 D HN 0.375 nan 8.370 nan 0.000 0.470 143 H N -0.300 118.781 119.070 0.019 0.000 2.561 143 H HA 0.038 4.599 4.556 0.010 0.000 0.278 143 H C 0.649 176.035 175.328 0.097 0.000 1.014 143 H CA 0.244 56.328 56.048 0.059 0.000 1.211 143 H CB 0.192 30.072 29.762 0.197 0.000 1.365 143 H HN 0.087 nan 8.280 nan 0.000 0.594 148 D N 1.040 121.462 120.400 0.036 0.000 2.349 148 D HA 0.173 4.819 4.640 0.010 0.000 0.214 148 D C 0.554 176.868 176.300 0.023 0.000 1.063 148 D CA -0.005 54.010 54.000 0.025 0.000 0.847 148 D CB -0.306 40.507 40.800 0.022 0.000 0.933 148 D HN 0.536 nan 8.370 nan 0.000 0.513 149 I N 1.178 121.771 120.570 0.037 0.000 2.587 149 I HA 0.018 4.194 4.170 0.010 0.000 0.284 149 I C 1.100 177.227 176.117 0.018 0.000 1.134 149 I CA 0.374 61.696 61.300 0.035 0.000 1.410 149 I CB 0.798 38.839 38.000 0.068 0.000 1.392 149 I HN -0.019 nan 8.210 nan 0.000 0.545 150 E N 3.037 123.236 120.200 -0.001 0.000 2.541 150 E HA 0.119 4.475 4.350 0.010 0.000 0.219 150 E C -0.373 176.209 176.600 -0.029 0.000 0.922 150 E CA 0.222 56.612 56.400 -0.017 0.000 1.095 150 E CB 0.987 30.670 29.700 -0.028 0.000 1.112 150 E HN 0.607 nan 8.360 nan 0.000 0.516 151 T N 0.706 115.244 114.554 -0.027 0.000 2.841 151 T HA 0.686 5.042 4.350 0.010 0.000 0.283 151 T C -0.836 173.854 174.700 -0.016 0.000 1.000 151 T CA -0.615 61.460 62.100 -0.041 0.000 0.977 151 T CB 1.878 70.704 68.868 -0.069 0.000 0.979 151 T HN 0.050 nan 8.240 nan 0.000 0.446 152 A N 2.850 125.659 122.820 -0.019 0.000 2.414 152 A HA 0.858 5.184 4.320 0.010 0.000 0.306 152 A C -0.951 176.646 177.584 0.021 0.000 1.054 152 A CA -0.779 51.264 52.037 0.010 0.000 0.724 152 A CB 0.946 19.946 19.000 0.000 0.000 1.267 152 A HN 0.845 nan 8.150 nan 0.000 0.418 153 I N 1.704 122.311 120.570 0.062 0.000 2.359 153 I HA 0.410 4.586 4.170 0.010 0.000 0.294 153 I C -0.840 175.340 176.117 0.105 0.000 0.987 153 I CA -0.610 60.757 61.300 0.112 0.000 1.225 153 I CB 1.653 39.740 38.000 0.146 0.000 1.366 153 I HN 0.554 nan 8.210 nan 0.000 0.466 154 L N 6.459 127.767 121.223 0.142 0.000 2.349 154 L HA 0.507 4.853 4.340 0.010 0.000 0.278 154 L C 0.416 177.389 176.870 0.172 0.000 0.996 154 L CA 0.238 55.144 54.840 0.110 0.000 0.825 154 L CB 1.542 43.637 42.059 0.060 0.000 1.243 154 L HN 0.708 nan 8.230 nan 0.000 0.412 155 T N 1.362 115.971 114.554 0.091 0.000 3.460 155 T HA 0.303 4.659 4.350 0.010 0.000 0.304 155 T C 0.093 174.818 174.700 0.041 0.000 0.991 155 T CA 0.233 62.369 62.100 0.060 0.000 0.975 155 T CB -0.522 68.293 68.868 -0.089 0.000 1.196 155 T HN 0.375 nan 8.240 nan 0.000 0.490 156 V N -1.191 118.754 119.914 0.051 0.000 3.036 156 V HA 0.719 4.845 4.120 0.010 0.000 0.308 156 V C -2.734 173.385 176.094 0.043 0.000 1.070 156 V CA -2.758 59.564 62.300 0.036 0.000 1.056 156 V CB 0.285 32.126 31.823 0.030 0.000 1.084 156 V HN -0.005 nan 8.190 nan 0.000 0.471 157 P HA 0.181 nan 4.420 nan 0.000 0.267 157 P C 1.012 178.334 177.300 0.037 0.000 1.200 157 P CA 0.302 63.422 63.100 0.033 0.000 0.772 157 P CB 0.541 32.255 31.700 0.024 0.000 0.855 158 S N 1.619 117.343 115.700 0.040 0.000 2.429 158 S HA -0.284 4.192 4.470 0.010 0.000 0.251 158 S C 1.753 176.370 174.600 0.029 0.000 1.104 158 S CA 2.580 60.803 58.200 0.038 0.000 1.130 158 S CB -1.652 61.567 63.200 0.031 0.000 1.000 158 S HN 0.785 nan 8.310 nan 0.000 0.449 159 T N 0.234 114.802 114.554 0.023 0.000 3.023 159 T HA 0.040 4.396 4.350 0.010 0.000 0.266 159 T C 1.323 176.032 174.700 0.016 0.000 1.093 159 T CA 0.854 62.964 62.100 0.018 0.000 1.129 159 T CB -0.140 68.737 68.868 0.014 0.000 0.899 159 T HN 0.402 nan 8.240 nan 0.000 0.491 160 E N 1.546 121.757 120.200 0.018 0.000 2.447 160 E HA 0.330 4.686 4.350 0.010 0.000 0.195 160 E C 2.372 178.980 176.600 0.014 0.000 1.028 160 E CA 0.686 57.094 56.400 0.014 0.000 0.876 160 E CB -0.644 29.065 29.700 0.014 0.000 0.885 160 E HN 0.631 nan 8.360 nan 0.000 0.500 161 A N 1.963 124.797 122.820 0.023 0.000 1.869 161 A HA -0.338 3.988 4.320 0.010 0.000 0.218 161 A C 2.317 179.907 177.584 0.011 0.000 1.203 161 A CA 2.392 54.445 52.037 0.027 0.000 0.638 161 A CB -0.611 18.416 19.000 0.045 0.000 0.831 161 A HN 0.237 nan 8.150 nan 0.000 0.450 162 Q N -0.452 119.352 119.800 0.007 0.000 2.046 162 Q HA -0.155 4.191 4.340 0.010 0.000 0.200 162 Q C 1.969 177.962 176.000 -0.010 0.000 0.975 162 Q CA 2.214 58.014 55.803 -0.006 0.000 0.836 162 Q CB -0.392 28.343 28.738 -0.004 0.000 0.896 162 Q HN 0.742 nan 8.270 nan 0.000 0.428 163 E N -1.094 119.102 120.200 -0.006 0.000 2.070 163 E HA -0.192 4.164 4.350 0.010 0.000 0.197 163 E C 1.827 178.415 176.600 -0.019 0.000 1.004 163 E CA 1.714 58.108 56.400 -0.011 0.000 0.805 163 E CB 0.021 29.718 29.700 -0.006 0.000 0.744 163 E HN 0.280 nan 8.360 nan 0.000 0.451 164 V N 0.751 120.655 119.914 -0.017 0.000 2.358 164 V HA -0.230 3.896 4.120 0.010 0.000 0.246 164 V C 2.299 178.369 176.094 -0.040 0.000 1.047 164 V CA 1.650 63.932 62.300 -0.030 0.000 1.035 164 V CB -0.669 31.142 31.823 -0.020 0.000 0.658 164 V HN 0.372 nan 8.190 nan 0.000 0.452 165 A N -0.020 122.782 122.820 -0.031 0.000 1.940 165 A HA -0.259 4.067 4.320 0.010 0.000 0.219 165 A C 1.977 179.535 177.584 -0.043 0.000 1.176 165 A CA 2.076 54.089 52.037 -0.040 0.000 0.631 165 A CB -0.589 18.388 19.000 -0.038 0.000 0.814 165 A HN 0.536 nan 8.150 nan 0.000 0.446 166 D N 0.037 120.416 120.400 -0.036 0.000 2.097 166 D HA -0.111 4.535 4.640 0.010 0.000 0.195 166 D C 1.862 178.138 176.300 -0.040 0.000 0.989 166 D CA 1.131 55.111 54.000 -0.034 0.000 0.827 166 D CB -0.387 40.397 40.800 -0.026 0.000 0.966 166 D HN 0.516 nan 8.370 nan 0.000 0.456 167 I N 0.634 121.176 120.570 -0.046 0.000 2.118 167 I HA -0.306 3.870 4.170 0.010 0.000 0.241 167 I C 2.410 178.484 176.117 -0.072 0.000 1.070 167 I CA 1.002 62.266 61.300 -0.060 0.000 1.327 167 I CB -0.276 37.680 38.000 -0.073 0.000 1.034 167 I HN -0.011 nan 8.210 nan 0.000 0.405 168 L N -0.375 120.800 121.223 -0.080 0.000 2.017 168 L HA -0.208 4.138 4.340 0.010 0.000 0.208 168 L C 2.584 179.418 176.870 -0.059 0.000 1.073 168 L CA 1.079 55.869 54.840 -0.083 0.000 0.745 168 L CB -0.837 41.174 42.059 -0.079 0.000 0.894 168 L HN 0.066 nan 8.230 nan 0.000 0.432 169 V N 0.022 119.906 119.914 -0.050 0.000 2.282 169 V HA -0.363 3.763 4.120 0.010 0.000 0.249 169 V C 2.595 178.668 176.094 -0.036 0.000 1.057 169 V CA 2.006 64.282 62.300 -0.041 0.000 1.032 169 V CB -0.527 31.273 31.823 -0.038 0.000 0.645 169 V HN 0.403 nan 8.190 nan 0.000 0.447 170 K N -0.449 119.928 120.400 -0.037 0.000 2.147 170 K HA -0.090 4.236 4.320 0.010 0.000 0.205 170 K C 2.024 178.605 176.600 -0.033 0.000 1.049 170 K CA 1.306 57.574 56.287 -0.032 0.000 0.936 170 K CB -0.272 32.210 32.500 -0.031 0.000 0.722 170 K HN 0.508 nan 8.250 nan 0.000 0.446 171 A N -0.374 122.421 122.820 -0.042 0.000 2.208 171 A HA 0.147 4.473 4.320 0.010 0.000 0.209 171 A C 1.271 178.838 177.584 -0.028 0.000 1.161 171 A CA 1.054 53.067 52.037 -0.040 0.000 0.782 171 A CB -0.016 18.947 19.000 -0.062 0.000 0.816 171 A HN 0.429 nan 8.150 nan 0.000 0.477 172 G N -1.391 107.393 108.800 -0.028 0.000 2.175 172 G HA2 -0.115 3.851 3.960 0.010 0.000 0.182 172 G HA3 -0.115 3.851 3.960 0.010 0.000 0.182 172 G C -0.097 174.790 174.900 -0.022 0.000 1.003 172 G CA -0.146 44.942 45.100 -0.021 0.000 0.666 172 G HN 0.199 nan 8.290 nan 0.000 0.506 173 I N 1.097 121.650 120.570 -0.030 0.000 2.533 173 I HA 0.240 4.416 4.170 0.010 0.000 0.284 173 I C 1.154 177.249 176.117 -0.037 0.000 1.109 173 I CA 0.224 61.505 61.300 -0.032 0.000 1.412 173 I CB 1.362 39.338 38.000 -0.039 0.000 1.396 173 I HN -0.035 nan 8.210 nan 0.000 0.543 174 K N 4.293 124.669 120.400 -0.039 0.000 2.348 174 K HA 0.233 4.559 4.320 0.010 0.000 0.194 174 K C 0.742 177.309 176.600 -0.055 0.000 1.052 174 K CA 0.244 56.505 56.287 -0.042 0.000 1.004 174 K CB 0.679 33.157 32.500 -0.037 0.000 0.873 174 K HN 0.709 nan 8.250 nan 0.000 0.523 175 G N 0.939 109.701 108.800 -0.062 0.000 2.542 175 G HA2 0.684 4.650 3.960 0.010 0.000 0.311 175 G HA3 0.684 4.650 3.960 0.010 0.000 0.311 175 G C -1.009 173.839 174.900 -0.086 0.000 1.298 175 G CA -0.499 44.552 45.100 -0.081 0.000 0.973 175 G HN -0.010 nan 8.290 nan 0.000 0.487 176 I N 1.916 122.416 120.570 -0.116 0.000 2.512 176 I HA 0.207 4.383 4.170 0.010 0.000 0.287 176 I C -1.097 174.917 176.117 -0.172 0.000 1.069 176 I CA -0.794 60.432 61.300 -0.123 0.000 1.056 176 I CB 2.348 40.269 38.000 -0.133 0.000 1.229 176 I HN 0.271 nan 8.210 nan 0.000 0.429 177 L N 6.257 127.413 121.223 -0.111 0.000 2.282 177 L HA 0.395 4.741 4.340 0.010 0.000 0.287 177 L C 0.053 176.872 176.870 -0.086 0.000 1.075 177 L CA 0.451 55.214 54.840 -0.128 0.000 0.839 177 L CB 0.896 42.939 42.059 -0.028 0.000 1.219 177 L HN 0.556 nan 8.230 nan 0.000 0.434 178 S N 3.779 119.346 115.700 -0.222 0.000 2.442 178 S HA 0.427 4.903 4.470 0.010 0.000 0.297 178 S C 0.579 175.135 174.600 -0.072 0.000 1.131 178 S CA -0.444 57.715 58.200 -0.069 0.000 1.092 178 S CB 0.375 63.512 63.200 -0.105 0.000 0.998 178 S HN 0.496 nan 8.310 nan 0.000 0.478 179 F N 2.349 122.320 119.950 0.035 0.000 2.765 179 F HA 0.284 4.815 4.527 0.007 0.000 0.302 179 F C 1.334 177.176 175.800 0.070 0.000 1.111 179 F CA -0.188 57.846 58.000 0.057 0.000 1.359 179 F CB 0.140 39.159 39.000 0.032 0.000 1.097 179 F HN 0.361 nan 8.300 nan 0.000 0.577 180 S N 3.204 119.039 115.700 0.226 0.000 2.499 180 S HA 0.172 4.648 4.470 0.010 0.000 0.275 180 S C -2.058 172.624 174.600 0.137 0.000 1.257 180 S CA -0.967 57.327 58.200 0.157 0.000 1.050 180 S CB 0.590 63.863 63.200 0.121 0.000 0.937 180 S HN -0.024 nan 8.310 nan 0.000 0.490 181 P HA 0.225 nan 4.420 nan 0.000 0.218 181 P C -0.699 176.621 177.300 0.034 0.000 1.793 181 P CA 0.111 63.245 63.100 0.057 0.000 0.941 181 P CB -0.100 31.627 31.700 0.045 0.000 1.919 182 V N 1.226 121.168 119.914 0.046 0.000 2.932 182 V HA 0.371 4.497 4.120 0.010 0.000 0.307 182 V C -1.289 174.824 176.094 0.031 0.000 1.147 182 V CA -1.033 61.288 62.300 0.035 0.000 0.951 182 V CB 2.401 34.250 31.823 0.043 0.000 1.031 182 V HN 0.267 nan 8.190 nan 0.000 0.426 183 H N 5.553 124.570 119.070 -0.087 0.000 2.690 183 H HA 0.602 5.158 4.556 -0.000 0.000 0.314 183 H C -0.586 174.757 175.328 0.024 0.000 1.069 183 H CA 0.098 56.074 56.048 -0.119 0.000 1.436 183 H CB 0.840 30.507 29.762 -0.158 0.000 1.462 183 H HN 0.680 nan 8.280 nan 0.000 0.511 184 L N 4.433 125.356 121.223 -0.500 0.000 2.357 184 L HA 0.380 4.726 4.340 0.010 0.000 0.273 184 L C 0.021 176.644 176.870 -0.412 0.000 1.080 184 L CA -0.722 53.948 54.840 -0.282 0.000 0.803 184 L CB 1.591 43.596 42.059 -0.089 0.000 1.174 184 L HN 0.673 nan 8.230 nan 0.000 0.443 185 T N 3.488 117.951 114.554 -0.152 0.000 2.809 185 T HA 0.684 5.040 4.350 0.010 0.000 0.296 185 T C -0.278 174.398 174.700 -0.039 0.000 1.015 185 T CA -0.452 61.611 62.100 -0.061 0.000 0.954 185 T CB 0.864 69.737 68.868 0.009 0.000 0.950 185 T HN 0.285 nan 8.240 nan 0.000 0.450 186 L N 2.823 124.027 121.223 -0.032 0.000 2.327 186 L HA 0.601 4.947 4.340 0.010 0.000 0.258 186 L C -2.206 174.656 176.870 -0.014 0.000 1.024 186 L CA -2.761 52.062 54.840 -0.028 0.000 0.825 186 L CB 1.528 43.562 42.059 -0.042 0.000 1.386 186 L HN 0.340 nan 8.230 nan 0.000 0.417 187 P HA -0.026 nan 4.420 nan 0.000 0.269 187 P C 0.283 177.579 177.300 -0.006 0.000 1.205 187 P CA -0.290 62.804 63.100 -0.009 0.000 0.780 187 P CB 0.427 32.120 31.700 -0.013 0.000 0.858 188 K N 2.400 122.799 120.400 -0.002 0.000 2.044 188 K HA -0.223 4.103 4.320 0.010 0.000 0.210 188 K C 0.793 177.391 176.600 -0.004 0.000 1.049 188 K CA 2.301 58.589 56.287 0.002 0.000 0.927 188 K CB -0.819 31.681 32.500 0.001 0.000 0.713 188 K HN 0.582 nan 8.250 nan 0.000 0.443 189 D N 0.824 121.219 120.400 -0.009 0.000 2.363 189 D HA -0.040 4.606 4.640 0.010 0.000 0.226 189 D C 0.339 176.626 176.300 -0.021 0.000 1.020 189 D CA 0.010 54.002 54.000 -0.013 0.000 0.892 189 D CB -0.019 40.773 40.800 -0.013 0.000 0.900 189 D HN 0.109 nan 8.370 nan 0.000 0.531 190 I N 2.388 122.943 120.570 -0.025 0.000 2.325 190 I HA 0.152 4.328 4.170 0.010 0.000 0.291 190 I C 0.583 176.672 176.117 -0.046 0.000 1.019 190 I CA -1.198 60.079 61.300 -0.038 0.000 1.302 190 I CB 0.957 38.932 38.000 -0.042 0.000 1.401 190 I HN -0.102 nan 8.210 nan 0.000 0.485 191 I N 7.448 127.983 120.570 -0.058 0.000 2.474 191 I HA 0.330 4.506 4.170 0.010 0.000 0.287 191 I C 0.243 176.291 176.117 -0.114 0.000 1.048 191 I CA -0.348 60.909 61.300 -0.071 0.000 1.383 191 I CB 1.251 39.209 38.000 -0.070 0.000 1.412 191 I HN 0.122 nan 8.210 nan 0.000 0.531 192 V N 5.753 125.583 119.914 -0.141 0.000 2.808 192 V HA 0.412 4.537 4.120 0.010 0.000 0.308 192 V C -0.534 175.363 176.094 -0.329 0.000 1.099 192 V CA -0.702 61.426 62.300 -0.286 0.000 0.920 192 V CB 2.262 33.872 31.823 -0.355 0.000 1.014 192 V HN 0.750 nan 8.190 nan 0.000 0.425 193 Q N 2.742 122.286 119.800 -0.427 0.000 2.304 193 Q HA 0.620 4.966 4.340 0.010 0.000 0.270 193 Q C -2.055 173.687 176.000 -0.431 0.000 1.035 193 Q CA -0.385 55.245 55.803 -0.288 0.000 0.781 193 Q CB 1.856 30.483 28.738 -0.185 0.000 1.261 193 Q HN 0.639 nan 8.270 nan 0.000 0.444 194 Y N 1.579 121.810 120.300 -0.114 0.000 2.409 194 Y HA 0.577 5.131 4.550 0.007 0.000 0.339 194 Y C -0.298 175.467 175.900 -0.225 0.000 1.033 194 Y CA -0.994 57.013 58.100 -0.155 0.000 1.094 194 Y CB 2.156 40.568 38.460 -0.080 0.000 1.210 194 Y HN 0.427 nan 8.280 nan 0.000 0.456 195 V N 1.812 121.582 119.914 -0.239 0.000 2.305 195 V HA 0.431 4.557 4.120 0.010 0.000 0.275 195 V C -1.131 174.873 176.094 -0.151 0.000 1.020 195 V CA -0.505 61.633 62.300 -0.269 0.000 0.811 195 V CB 0.932 32.465 31.823 -0.484 0.000 1.031 195 V HN 0.771 nan 8.190 nan 0.000 0.439 196 D N 4.803 125.190 120.400 -0.021 0.000 2.347 196 D HA 0.297 4.943 4.640 0.010 0.000 0.235 196 D C 0.812 177.129 176.300 0.030 0.000 1.149 196 D CA -0.300 53.713 54.000 0.021 0.000 0.850 196 D CB 1.806 42.608 40.800 0.003 0.000 1.061 196 D HN 0.479 nan 8.370 nan 0.000 0.487 197 L N 3.291 124.551 121.223 0.063 0.000 2.027 197 L HA -0.118 4.228 4.340 0.010 0.000 0.206 197 L C 2.704 179.602 176.870 0.045 0.000 1.074 197 L CA 1.717 56.595 54.840 0.064 0.000 0.745 197 L CB -1.242 40.872 42.059 0.092 0.000 0.898 197 L HN 0.632 nan 8.230 nan 0.000 0.433 198 T N -3.262 111.316 114.554 0.040 0.000 2.746 198 T HA -0.221 4.135 4.350 0.010 0.000 0.267 198 T C 2.248 176.959 174.700 0.018 0.000 1.039 198 T CA 1.798 63.915 62.100 0.028 0.000 1.142 198 T CB -0.535 68.347 68.868 0.023 0.000 0.866 198 T HN 0.296 nan 8.240 nan 0.000 0.444 199 S N 0.808 116.513 115.700 0.008 0.000 2.383 199 S HA -0.155 4.321 4.470 0.010 0.000 0.229 199 S C 2.102 176.708 174.600 0.010 0.000 1.030 199 S CA 1.371 59.568 58.200 -0.006 0.000 1.002 199 S CB -0.625 62.559 63.200 -0.027 0.000 0.829 199 S HN 0.618 nan 8.310 nan 0.000 0.467 200 E N 0.977 121.191 120.200 0.023 0.000 2.106 200 E HA -0.012 4.344 4.350 0.010 0.000 0.192 200 E C 2.151 178.785 176.600 0.056 0.000 0.984 200 E CA 0.822 57.246 56.400 0.040 0.000 0.806 200 E CB -0.392 29.331 29.700 0.037 0.000 0.750 200 E HN 0.543 nan 8.360 nan 0.000 0.458 201 L N 0.708 121.959 121.223 0.047 0.000 2.072 201 L HA -0.170 4.176 4.340 0.010 0.000 0.205 201 L C 2.623 179.528 176.870 0.057 0.000 1.079 201 L CA 0.966 55.838 54.840 0.053 0.000 0.752 201 L CB -0.315 41.769 42.059 0.042 0.000 0.906 201 L HN 0.113 nan 8.230 nan 0.000 0.436 202 Q N -0.686 119.138 119.800 0.041 0.000 2.096 202 Q HA -0.204 4.142 4.340 0.010 0.000 0.204 202 Q C 2.089 178.120 176.000 0.052 0.000 0.982 202 Q CA 2.156 57.980 55.803 0.036 0.000 0.850 202 Q CB -0.277 28.465 28.738 0.007 0.000 0.901 202 Q HN 0.508 nan 8.270 nan 0.000 0.422 203 T N 1.493 116.079 114.554 0.053 0.000 2.737 203 T HA -0.132 4.224 4.350 0.010 0.000 0.265 203 T C 1.785 176.625 174.700 0.233 0.000 1.038 203 T CA 0.975 63.122 62.100 0.078 0.000 1.144 203 T CB -0.323 68.616 68.868 0.118 0.000 0.866 203 T HN 0.134 nan 8.240 nan 0.000 0.434 204 L N 0.918 122.276 121.223 0.226 0.000 1.990 204 L HA -0.050 4.296 4.340 0.010 0.000 0.213 204 L C 2.165 179.161 176.870 0.210 0.000 1.072 204 L CA 1.642 56.629 54.840 0.244 0.000 0.755 204 L CB -0.876 41.265 42.059 0.136 0.000 0.889 204 L HN 0.125 nan 8.230 nan 0.000 0.432 205 L N -1.578 119.725 121.223 0.134 0.000 2.141 205 L HA -0.217 4.129 4.340 0.010 0.000 0.209 205 L C 2.333 179.245 176.870 0.070 0.000 1.094 205 L CA 1.797 56.690 54.840 0.088 0.000 0.763 205 L CB -0.931 41.164 42.059 0.061 0.000 0.908 205 L HN 0.519 nan 8.230 nan 0.000 0.437 206 Y N -1.499 118.761 120.300 -0.068 0.000 2.242 206 Y HA -0.279 4.277 4.550 0.011 0.000 0.291 206 Y C 2.093 177.872 175.900 -0.201 0.000 1.137 206 Y CA 1.582 59.574 58.100 -0.179 0.000 1.181 206 Y CB -0.232 38.043 38.460 -0.308 0.000 0.989 206 Y HN 0.135 nan 8.280 nan 0.000 0.527 207 F N -0.335 119.709 119.950 0.157 0.000 2.259 207 F HA -0.150 4.383 4.527 0.010 0.000 0.298 207 F C 2.223 178.005 175.800 -0.030 0.000 1.088 207 F CA 1.290 59.327 58.000 0.062 0.000 1.358 207 F CB -0.572 38.492 39.000 0.108 0.000 1.040 207 F HN 0.074 nan 8.300 nan 0.000 0.505 208 M N -0.378 119.311 119.600 0.149 0.000 2.175 208 M HA -0.199 4.287 4.480 0.010 0.000 0.264 208 M C 1.387 177.679 176.300 -0.014 0.000 1.063 208 M CA 1.525 56.863 55.300 0.063 0.000 1.119 208 M CB -0.498 32.134 32.600 0.054 0.000 1.377 208 M HN -0.022 nan 8.290 nan 0.000 0.415 209 N N -0.434 118.215 118.700 -0.086 0.000 2.494 209 N HA -0.083 4.663 4.740 0.010 0.000 0.182 209 N C 1.391 176.779 175.510 -0.204 0.000 1.076 209 N CA 0.498 53.462 53.050 -0.142 0.000 0.908 209 N CB 0.001 38.392 38.487 -0.161 0.000 0.967 209 N HN 0.156 nan 8.380 nan 0.000 0.449 210 Q N 0.397 120.052 119.800 -0.242 0.000 2.369 210 Q HA 0.072 4.418 4.340 0.010 0.000 0.206 210 Q C -0.011 175.948 176.000 -0.068 0.000 0.963 210 Q CA 0.423 56.118 55.803 -0.179 0.000 0.894 210 Q CB -0.084 28.574 28.738 -0.133 0.000 0.965 210 Q HN 0.265 nan 8.270 nan 0.000 0.475 211 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 211 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 211 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 211 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 211 Q HN 0.000 nan 8.270 nan 0.000 0.481