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 2oc5_1_A DATA FIRST_RESID 20 DATA SEQUENCE EALPDFTSDR YKDAYSRINA IVIEGEQEAH DNYIAIGTLL PDHVEELKRL DATA SEQUENCE AKXEXRHKKG FTACGKNLGV EADXDFAREF FAPLRDNFQT ALGQGKTPTC DATA SEQUENCE LLIQALLIEA FAISAYHTYI PVSDPFARKI TEGVVKDEYT HLNYGEAWLK DATA SEQUENCE ANLESCREEL LEANRENLPL IRRXLDQVAG DAAVLQXDKE DLIEDFLIAY DATA SEQUENCE QESLTEIGFN TREITRXAAA AL 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.611 176.600 0.018 0.000 1.382 20 E CA 0.000 56.418 56.400 0.031 0.000 0.976 20 E CB 0.000 29.717 29.700 0.029 0.000 0.812 21 A N 2.188 125.011 122.820 0.004 0.000 2.498 21 A HA 0.600 4.921 4.320 0.001 0.000 0.239 21 A C 0.684 178.247 177.584 -0.034 0.000 1.068 21 A CA -0.136 51.891 52.037 -0.017 0.000 0.766 21 A CB -0.138 18.845 19.000 -0.028 0.000 1.003 21 A HN 0.569 nan 8.150 nan 0.000 0.497 22 L N 3.000 124.186 121.223 -0.062 0.000 2.461 22 L HA 0.190 4.530 4.340 0.001 0.000 0.272 22 L C -1.657 175.039 176.870 -0.290 0.000 1.197 22 L CA -1.372 53.391 54.840 -0.129 0.000 0.836 22 L CB 0.085 42.068 42.059 -0.127 0.000 1.105 22 L HN 0.535 nan 8.230 nan 0.000 0.477 23 P HA 0.024 nan 4.420 nan 0.000 0.272 23 P C -0.948 175.778 177.300 -0.957 0.000 1.240 23 P CA -0.436 62.339 63.100 -0.542 0.000 0.791 23 P CB 0.411 31.876 31.700 -0.392 0.000 0.978 24 D N 0.659 120.698 120.400 -0.602 0.000 2.402 24 D HA 0.065 4.706 4.640 0.001 0.000 0.235 24 D C 0.256 176.179 176.300 -0.629 0.000 1.226 24 D CA -0.174 53.514 54.000 -0.521 0.000 0.918 24 D CB -0.406 40.256 40.800 -0.229 0.000 1.043 24 D HN 0.087 nan 8.370 nan 0.000 0.506 25 F N 1.183 120.831 119.950 -0.504 0.000 2.546 25 F HA -0.062 4.466 4.527 0.001 0.000 0.298 25 F C 2.590 178.221 175.800 -0.282 0.000 1.120 25 F CA 1.072 58.648 58.000 -0.706 0.000 1.456 25 F CB -0.643 38.061 39.000 -0.494 0.000 1.088 25 F HN 0.418 nan 8.300 nan 0.000 0.572 26 T N -3.250 111.284 114.554 -0.035 0.000 3.060 26 T HA 0.097 4.448 4.350 0.001 0.000 0.249 26 T C 0.914 175.629 174.700 0.026 0.000 1.079 26 T CA 0.201 62.307 62.100 0.010 0.000 1.013 26 T CB -0.656 68.209 68.868 -0.005 0.000 0.975 26 T HN 0.143 nan 8.240 nan 0.000 0.518 27 S N 1.034 116.753 115.700 0.032 0.000 2.592 27 S HA 0.205 4.675 4.470 0.001 0.000 0.271 27 S C 0.545 175.199 174.600 0.089 0.000 1.326 27 S CA -0.562 57.669 58.200 0.050 0.000 1.024 27 S CB 0.931 64.155 63.200 0.039 0.000 0.921 27 S HN 0.121 nan 8.310 nan 0.000 0.527 28 D N 1.262 121.695 120.400 0.056 0.000 2.123 28 D HA -0.129 4.511 4.640 0.001 0.000 0.196 28 D C 1.984 178.318 176.300 0.057 0.000 0.992 28 D CA 1.350 55.380 54.000 0.049 0.000 0.833 28 D CB -0.330 40.485 40.800 0.026 0.000 0.954 28 D HN 0.753 nan 8.370 nan 0.000 0.455 29 R N -0.531 120.006 120.500 0.061 0.000 2.083 29 R HA -0.220 4.121 4.340 0.001 0.000 0.237 29 R C 2.363 178.714 176.300 0.085 0.000 1.137 29 R CA 1.247 57.381 56.100 0.056 0.000 0.951 29 R CB -0.551 29.782 30.300 0.054 0.000 0.851 29 R HN 0.228 nan 8.270 nan 0.000 0.434 30 Y N 1.195 121.509 120.300 0.023 0.000 2.163 30 Y HA -0.140 4.411 4.550 0.001 0.000 0.288 30 Y C 1.967 177.925 175.900 0.097 0.000 1.136 30 Y CA 1.842 59.979 58.100 0.062 0.000 1.147 30 Y CB 0.080 38.570 38.460 0.051 0.000 0.987 30 Y HN 0.016 nan 8.280 nan 0.000 0.509 31 K N -0.241 120.283 120.400 0.206 0.000 2.057 31 K HA -0.225 4.095 4.320 0.001 0.000 0.207 31 K C 1.793 178.424 176.600 0.051 0.000 1.049 31 K CA 1.726 58.096 56.287 0.138 0.000 0.931 31 K CB -0.353 32.216 32.500 0.115 0.000 0.714 31 K HN 0.366 nan 8.250 nan 0.000 0.440 32 D N 0.615 121.020 120.400 0.009 0.000 2.104 32 D HA -0.161 4.479 4.640 0.001 0.000 0.194 32 D C 1.771 178.009 176.300 -0.103 0.000 0.994 32 D CA 1.614 55.588 54.000 -0.043 0.000 0.830 32 D CB 0.010 40.784 40.800 -0.043 0.000 0.959 32 D HN 0.180 nan 8.370 nan 0.000 0.452 33 A N -0.870 121.875 122.820 -0.125 0.000 1.902 33 A HA -0.169 4.152 4.320 0.001 0.000 0.217 33 A C 2.254 179.709 177.584 -0.216 0.000 1.181 33 A CA 1.414 53.338 52.037 -0.190 0.000 0.623 33 A CB -1.378 17.505 19.000 -0.197 0.000 0.818 33 A HN 0.496 nan 8.150 nan 0.000 0.443 34 Y N 1.798 121.892 120.300 -0.343 0.000 2.274 34 Y HA -0.240 4.311 4.550 0.001 0.000 0.290 34 Y C 2.980 178.771 175.900 -0.182 0.000 1.145 34 Y CA 1.696 59.624 58.100 -0.287 0.000 1.203 34 Y CB -0.194 38.126 38.460 -0.233 0.000 0.984 34 Y HN 0.499 nan 8.280 nan 0.000 0.533 35 S N -0.278 115.405 115.700 -0.028 0.000 2.383 35 S HA -0.230 4.240 4.470 0.001 0.000 0.229 35 S C 2.025 176.532 174.600 -0.156 0.000 1.030 35 S CA 1.372 59.537 58.200 -0.057 0.000 1.002 35 S CB -0.414 62.758 63.200 -0.047 0.000 0.829 35 S HN 0.488 nan 8.310 nan 0.000 0.467 36 R N 0.159 120.506 120.500 -0.255 0.000 2.066 36 R HA 0.218 4.559 4.340 0.001 0.000 0.224 36 R C 2.328 178.455 176.300 -0.288 0.000 1.122 36 R CA 1.149 57.057 56.100 -0.320 0.000 0.974 36 R CB -0.357 29.574 30.300 -0.614 0.000 0.871 36 R HN 0.354 nan 8.270 nan 0.000 0.435 37 I N 1.605 121.947 120.570 -0.381 0.000 2.179 37 I HA -0.255 3.916 4.170 0.001 0.000 0.242 37 I C 2.014 177.832 176.117 -0.498 0.000 1.088 37 I CA 1.415 62.440 61.300 -0.458 0.000 1.357 37 I CB -1.211 36.473 38.000 -0.528 0.000 1.051 37 I HN 0.194 nan 8.210 nan 0.000 0.409 38 N N 1.323 119.671 118.700 -0.586 0.000 2.104 38 N HA -0.152 4.589 4.740 0.001 0.000 0.190 38 N C 1.854 177.235 175.510 -0.215 0.000 1.024 38 N CA 1.894 54.669 53.050 -0.458 0.000 0.853 38 N CB -0.085 38.179 38.487 -0.371 0.000 1.008 38 N HN 0.319 nan 8.380 nan 0.000 0.424 39 A N 0.474 123.206 122.820 -0.146 0.000 1.902 39 A HA -0.098 4.223 4.320 0.001 0.000 0.217 39 A C 2.350 179.924 177.584 -0.017 0.000 1.181 39 A CA 1.284 53.296 52.037 -0.042 0.000 0.623 39 A CB -0.845 18.161 19.000 0.008 0.000 0.818 39 A HN 0.404 nan 8.150 nan 0.000 0.443 40 I N -0.539 119.979 120.570 -0.086 0.000 2.208 40 I HA -0.245 3.925 4.170 0.001 0.000 0.245 40 I C 2.372 178.528 176.117 0.067 0.000 1.097 40 I CA 1.286 62.563 61.300 -0.038 0.000 1.363 40 I CB -0.278 37.458 38.000 -0.441 0.000 1.051 40 I HN 0.173 nan 8.210 nan 0.000 0.413 41 V N 0.950 120.790 119.914 -0.122 0.000 2.295 41 V HA -0.277 3.844 4.120 0.001 0.000 0.246 41 V C 2.276 178.359 176.094 -0.018 0.000 1.049 41 V CA 1.872 64.087 62.300 -0.143 0.000 1.024 41 V CB -0.365 31.193 31.823 -0.441 0.000 0.648 41 V HN 0.317 nan 8.190 nan 0.000 0.447 42 I N 0.035 120.604 120.570 -0.000 0.000 2.163 42 I HA -0.262 3.909 4.170 0.001 0.000 0.243 42 I C 2.635 178.766 176.117 0.023 0.000 1.085 42 I CA 1.932 63.268 61.300 0.060 0.000 1.347 42 I CB -0.357 37.675 38.000 0.053 0.000 1.044 42 I HN 0.346 nan 8.210 nan 0.000 0.408 43 E N 1.363 121.570 120.200 0.013 0.000 2.077 43 E HA -0.170 4.180 4.350 0.001 0.000 0.193 43 E C 2.145 178.578 176.600 -0.278 0.000 0.989 43 E CA 1.705 58.070 56.400 -0.059 0.000 0.800 43 E CB -0.577 29.160 29.700 0.061 0.000 0.746 43 E HN 0.414 nan 8.360 nan 0.000 0.452 44 G N 0.651 109.273 108.800 -0.297 0.000 2.446 44 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 44 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 44 G C 1.404 176.188 174.900 -0.193 0.000 1.168 44 G CA 0.939 45.754 45.100 -0.476 0.000 0.771 44 G HN 0.249 nan 8.290 nan 0.000 0.551 45 E N 0.262 120.461 120.200 -0.001 0.000 2.077 45 E HA -0.166 4.184 4.350 0.001 0.000 0.193 45 E C 2.469 179.088 176.600 0.033 0.000 0.989 45 E CA 1.372 57.837 56.400 0.108 0.000 0.800 45 E CB -0.367 29.477 29.700 0.240 0.000 0.746 45 E HN 0.517 nan 8.360 nan 0.000 0.452 46 Q N 1.382 121.166 119.800 -0.028 0.000 2.050 46 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 46 Q C 1.833 177.793 176.000 -0.067 0.000 0.980 46 Q CA 1.754 57.528 55.803 -0.048 0.000 0.840 46 Q CB -0.076 28.619 28.738 -0.071 0.000 0.898 46 Q HN 0.322 nan 8.270 nan 0.000 0.424 47 E N -0.415 119.669 120.200 -0.193 0.000 2.110 47 E HA -0.172 4.178 4.350 0.001 0.000 0.193 47 E C 1.889 178.313 176.600 -0.293 0.000 0.988 47 E CA 0.810 57.043 56.400 -0.278 0.000 0.804 47 E CB -0.223 29.208 29.700 -0.448 0.000 0.745 47 E HN 0.498 nan 8.360 nan 0.000 0.458 48 A N 1.856 124.541 122.820 -0.225 0.000 1.877 48 A HA -0.257 4.064 4.320 0.001 0.000 0.216 48 A C 2.106 179.609 177.584 -0.134 0.000 1.186 48 A CA 1.783 53.688 52.037 -0.219 0.000 0.620 48 A CB -0.929 18.067 19.000 -0.008 0.000 0.822 48 A HN 0.389 nan 8.150 nan 0.000 0.443 49 H N 0.497 119.524 119.070 -0.072 0.000 2.289 49 H HA -0.203 4.354 4.556 0.001 0.000 0.294 49 H C 1.407 176.688 175.328 -0.079 0.000 1.095 49 H CA 2.336 58.362 56.048 -0.037 0.000 1.256 49 H CB -0.353 29.384 29.762 -0.041 0.000 1.359 49 H HN 0.411 nan 8.280 nan 0.000 0.487 50 D N 0.306 120.685 120.400 -0.034 0.000 2.144 50 D HA -0.125 4.516 4.640 0.001 0.000 0.199 50 D C 2.062 178.222 176.300 -0.234 0.000 0.984 50 D CA 0.795 54.735 54.000 -0.100 0.000 0.834 50 D CB -0.382 40.394 40.800 -0.039 0.000 0.955 50 D HN 0.414 nan 8.370 nan 0.000 0.465 51 N N -0.059 118.405 118.700 -0.395 0.000 2.142 51 N HA -0.137 4.604 4.740 0.001 0.000 0.186 51 N C 1.782 177.117 175.510 -0.293 0.000 1.023 51 N CA 0.712 53.431 53.050 -0.551 0.000 0.852 51 N CB -0.517 37.353 38.487 -1.029 0.000 0.998 51 N HN 0.287 nan 8.380 nan 0.000 0.424 52 Y N 1.124 121.305 120.300 -0.197 0.000 2.242 52 Y HA 0.011 4.561 4.550 0.001 0.000 0.291 52 Y C 2.206 178.000 175.900 -0.177 0.000 1.137 52 Y CA 0.276 58.265 58.100 -0.185 0.000 1.181 52 Y CB -0.334 37.962 38.460 -0.274 0.000 0.989 52 Y HN -0.005 nan 8.280 nan 0.000 0.527 53 I N -0.321 120.179 120.570 -0.117 0.000 2.226 53 I HA -0.287 3.883 4.170 0.001 0.000 0.245 53 I C 2.513 178.604 176.117 -0.043 0.000 1.100 53 I CA 1.524 62.748 61.300 -0.126 0.000 1.374 53 I CB -1.722 36.137 38.000 -0.235 0.000 1.057 53 I HN 0.157 nan 8.210 nan 0.000 0.413 54 A N 0.943 123.753 122.820 -0.017 0.000 1.902 54 A HA -0.157 4.163 4.320 0.001 0.000 0.217 54 A C 2.359 179.971 177.584 0.047 0.000 1.181 54 A CA 1.297 53.362 52.037 0.047 0.000 0.623 54 A CB -0.810 18.278 19.000 0.147 0.000 0.818 54 A HN 0.385 nan 8.150 nan 0.000 0.443 55 I N -0.015 120.597 120.570 0.070 0.000 2.423 55 I HA -0.220 3.950 4.170 0.001 0.000 0.254 55 I C 2.558 178.670 176.117 -0.009 0.000 1.151 55 I CA 0.947 62.261 61.300 0.024 0.000 1.421 55 I CB -0.458 37.584 38.000 0.069 0.000 1.079 55 I HN 0.404 nan 8.210 nan 0.000 0.431 56 G N 0.540 109.346 108.800 0.011 0.000 2.462 56 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 56 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 56 G C 1.750 176.654 174.900 0.006 0.000 1.121 56 G CA 1.413 46.521 45.100 0.014 0.000 0.758 56 G HN 0.478 nan 8.290 nan 0.000 0.559 57 T N -0.653 113.899 114.554 -0.003 0.000 2.915 57 T HA 0.077 4.427 4.350 0.001 0.000 0.269 57 T C 2.327 177.017 174.700 -0.017 0.000 1.071 57 T CA 0.906 63.002 62.100 -0.006 0.000 1.132 57 T CB -0.185 68.680 68.868 -0.005 0.000 0.878 57 T HN 0.226 nan 8.240 nan 0.000 0.479 58 L N -0.400 120.798 121.223 -0.042 0.000 2.307 58 L HA 0.381 4.722 4.340 0.001 0.000 0.211 58 L C 0.923 177.756 176.870 -0.061 0.000 1.099 58 L CA 0.563 55.363 54.840 -0.066 0.000 0.816 58 L CB -0.068 41.917 42.059 -0.123 0.000 0.952 58 L HN 0.234 nan 8.230 nan 0.000 0.455 59 L N 0.581 121.767 121.223 -0.061 0.000 2.495 59 L HA 0.247 4.587 4.340 0.001 0.000 0.248 59 L C -1.756 175.153 176.870 0.066 0.000 1.229 59 L CA -1.274 53.544 54.840 -0.038 0.000 0.942 59 L CB 1.044 42.969 42.059 -0.224 0.000 1.242 59 L HN -0.166 nan 8.230 nan 0.000 0.484 60 P HA -0.182 nan 4.420 nan 0.000 0.218 60 P C 1.023 178.389 177.300 0.110 0.000 1.148 60 P CA 1.187 64.331 63.100 0.074 0.000 0.822 60 P CB 0.111 31.843 31.700 0.054 0.000 0.784 61 D N -1.908 118.589 120.400 0.161 0.000 2.348 61 D HA -0.181 4.460 4.640 0.001 0.000 0.216 61 D C 1.267 177.688 176.300 0.202 0.000 0.970 61 D CA 1.005 55.109 54.000 0.174 0.000 0.889 61 D CB -1.209 39.703 40.800 0.187 0.000 0.912 61 D HN 0.362 nan 8.370 nan 0.000 0.524 62 H N -0.224 118.895 119.070 0.083 0.000 2.551 62 H HA 0.163 4.720 4.556 0.001 0.000 0.271 62 H C 1.792 177.139 175.328 0.031 0.000 0.984 62 H CA -0.235 55.870 56.048 0.095 0.000 1.164 62 H CB 1.107 30.968 29.762 0.164 0.000 1.437 62 H HN 0.015 nan 8.280 nan 0.000 0.550 63 V N 1.204 121.185 119.914 0.112 0.000 2.332 63 V HA -0.244 3.877 4.120 0.001 0.000 0.248 63 V C 2.178 178.273 176.094 0.001 0.000 1.055 63 V CA 1.742 64.068 62.300 0.043 0.000 1.038 63 V CB -0.111 31.731 31.823 0.032 0.000 0.651 63 V HN 0.439 nan 8.190 nan 0.000 0.450 64 E N -0.390 119.809 120.200 -0.003 0.000 2.107 64 E HA -0.213 4.138 4.350 0.001 0.000 0.191 64 E C 2.149 178.717 176.600 -0.054 0.000 0.982 64 E CA 1.155 57.539 56.400 -0.025 0.000 0.809 64 E CB -0.128 29.561 29.700 -0.018 0.000 0.756 64 E HN 0.769 nan 8.360 nan 0.000 0.459 65 E N 0.801 120.963 120.200 -0.063 0.000 2.047 65 E HA -0.125 4.226 4.350 0.001 0.000 0.191 65 E C 2.239 178.704 176.600 -0.225 0.000 0.987 65 E CA 0.593 56.922 56.400 -0.119 0.000 0.799 65 E CB -0.035 29.610 29.700 -0.091 0.000 0.752 65 E HN 0.127 nan 8.360 nan 0.000 0.449 66 L N 0.600 121.700 121.223 -0.203 0.000 2.083 66 L HA -0.183 4.158 4.340 0.001 0.000 0.209 66 L C 2.552 179.299 176.870 -0.204 0.000 1.083 66 L CA 1.286 55.968 54.840 -0.263 0.000 0.752 66 L CB -0.253 41.741 42.059 -0.109 0.000 0.899 66 L HN 0.064 nan 8.230 nan 0.000 0.433 67 K N -0.340 119.983 120.400 -0.128 0.000 2.097 67 K HA -0.220 4.101 4.320 0.001 0.000 0.206 67 K C 2.256 178.793 176.600 -0.105 0.000 1.049 67 K CA 1.298 57.525 56.287 -0.100 0.000 0.933 67 K CB -0.153 32.313 32.500 -0.056 0.000 0.717 67 K HN 0.181 nan 8.250 nan 0.000 0.442 68 R N 1.190 121.618 120.500 -0.120 0.000 2.075 68 R HA -0.094 4.247 4.340 0.001 0.000 0.232 68 R C 2.158 178.367 176.300 -0.151 0.000 1.126 68 R CA 1.122 57.158 56.100 -0.108 0.000 0.963 68 R CB -0.200 30.045 30.300 -0.092 0.000 0.858 68 R HN 0.116 nan 8.270 nan 0.000 0.435 69 L N 0.308 121.359 121.223 -0.287 0.000 2.046 69 L HA -0.131 4.209 4.340 0.001 0.000 0.208 69 L C 2.770 179.451 176.870 -0.315 0.000 1.077 69 L CA 1.359 55.921 54.840 -0.463 0.000 0.747 69 L CB -0.718 40.701 42.059 -1.067 0.000 0.896 69 L HN 0.331 nan 8.230 nan 0.000 0.432 70 A N -0.143 122.551 122.820 -0.210 0.000 1.908 70 A HA -0.141 4.180 4.320 0.001 0.000 0.218 70 A C 1.557 179.185 177.584 0.072 0.000 1.181 70 A CA 1.113 53.109 52.037 -0.068 0.000 0.627 70 A CB -0.313 18.547 19.000 -0.234 0.000 0.818 70 A HN 0.280 nan 8.150 nan 0.000 0.445 76 H N 0.856 119.895 119.070 -0.051 0.000 2.321 76 H HA -0.052 4.505 4.556 0.001 0.000 0.300 76 H C 1.881 177.173 175.328 -0.060 0.000 1.087 76 H CA 1.569 57.547 56.048 -0.117 0.000 1.319 76 H CB 0.179 29.995 29.762 0.090 0.000 1.379 76 H HN 0.057 nan 8.280 nan 0.000 0.501 77 K N 1.564 122.072 120.400 0.180 0.000 2.063 77 K HA -0.169 4.152 4.320 0.001 0.000 0.208 77 K C 1.934 178.589 176.600 0.092 0.000 1.048 77 K CA 1.393 57.775 56.287 0.159 0.000 0.928 77 K CB 0.077 32.625 32.500 0.080 0.000 0.713 77 K HN 0.204 nan 8.250 nan 0.000 0.442 78 K N -0.551 119.865 120.400 0.028 0.000 2.057 78 K HA -0.094 4.227 4.320 0.001 0.000 0.207 78 K C 2.168 178.770 176.600 0.003 0.000 1.049 78 K CA 1.298 57.593 56.287 0.013 0.000 0.931 78 K CB -0.234 32.261 32.500 -0.008 0.000 0.714 78 K HN 0.329 nan 8.250 nan 0.000 0.440 79 G N 0.784 109.529 108.800 -0.092 0.000 2.421 79 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 79 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 79 G C 1.200 176.030 174.900 -0.117 0.000 1.171 79 G CA 0.605 45.587 45.100 -0.196 0.000 0.775 79 G HN 0.123 nan 8.290 nan 0.000 0.543 80 F N 1.439 121.411 119.950 0.036 0.000 2.259 80 F HA 0.048 4.575 4.527 0.001 0.000 0.298 80 F C 3.005 178.852 175.800 0.079 0.000 1.088 80 F CA 1.249 59.272 58.000 0.039 0.000 1.358 80 F CB -0.947 38.039 39.000 -0.024 0.000 1.040 80 F HN 0.025 nan 8.300 nan 0.000 0.505 81 T N -0.045 114.643 114.554 0.224 0.000 2.746 81 T HA -0.196 4.155 4.350 0.001 0.000 0.267 81 T C 2.325 177.123 174.700 0.163 0.000 1.039 81 T CA 1.463 63.656 62.100 0.155 0.000 1.142 81 T CB -0.618 68.309 68.868 0.099 0.000 0.866 81 T HN 0.284 nan 8.240 nan 0.000 0.444 82 A N 0.348 123.275 122.820 0.180 0.000 2.015 82 A HA -0.090 4.231 4.320 0.001 0.000 0.219 82 A C 2.654 180.412 177.584 0.290 0.000 1.163 82 A CA 1.243 53.410 52.037 0.216 0.000 0.646 82 A CB -1.214 17.963 19.000 0.296 0.000 0.806 82 A HN 0.642 nan 8.150 nan 0.000 0.448 83 C N -1.082 118.462 119.300 0.406 0.000 2.429 83 C HA 0.002 4.463 4.460 0.001 0.000 0.277 83 C C 2.986 178.157 174.990 0.302 0.000 1.262 83 C CA 0.598 59.886 59.018 0.449 0.000 1.733 83 C CB -1.558 26.516 27.740 0.556 0.000 2.010 83 C HN 0.695 nan 8.230 nan 0.000 0.483 84 G N 0.623 109.614 108.800 0.318 0.000 2.421 84 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 84 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 84 G C 1.701 176.663 174.900 0.104 0.000 1.171 84 G CA 0.706 45.969 45.100 0.273 0.000 0.775 84 G HN 0.421 nan 8.290 nan 0.000 0.543 85 K N 0.713 121.148 120.400 0.058 0.000 2.057 85 K HA -0.099 4.221 4.320 0.001 0.000 0.207 85 K C 2.208 178.750 176.600 -0.096 0.000 1.049 85 K CA 1.317 57.597 56.287 -0.012 0.000 0.931 85 K CB -0.674 31.818 32.500 -0.013 0.000 0.714 85 K HN 0.379 nan 8.250 nan 0.000 0.440 86 N N 0.997 119.581 118.700 -0.194 0.000 2.205 86 N HA -0.122 4.618 4.740 0.001 0.000 0.186 86 N C 1.380 176.751 175.510 -0.232 0.000 1.015 86 N CA 0.871 53.700 53.050 -0.368 0.000 0.862 86 N CB -0.034 37.974 38.487 -0.797 0.000 0.986 86 N HN 0.115 nan 8.380 nan 0.000 0.429 87 L N -1.127 120.005 121.223 -0.151 0.000 2.592 87 L HA 0.294 4.634 4.340 0.001 0.000 0.227 87 L C 1.002 177.840 176.870 -0.053 0.000 1.127 87 L CA 0.270 55.038 54.840 -0.120 0.000 0.884 87 L CB -0.373 41.573 42.059 -0.188 0.000 1.065 87 L HN 0.334 nan 8.230 nan 0.000 0.457 88 G N 1.070 109.845 108.800 -0.042 0.000 2.246 88 G HA2 -0.232 3.728 3.960 0.001 0.000 0.273 88 G HA3 -0.232 3.728 3.960 0.001 0.000 0.273 88 G C -0.105 174.804 174.900 0.016 0.000 1.055 88 G CA 0.094 45.185 45.100 -0.014 0.000 0.851 88 G HN 0.141 nan 8.290 nan 0.000 0.500 89 V N -0.398 119.541 119.914 0.042 0.000 2.513 89 V HA 0.635 4.756 4.120 0.001 0.000 0.299 89 V C 0.264 176.399 176.094 0.068 0.000 1.035 89 V CA -0.369 61.977 62.300 0.076 0.000 0.889 89 V CB 1.921 33.843 31.823 0.163 0.000 0.988 89 V HN 0.410 nan 8.190 nan 0.000 0.440 90 E N 3.227 123.456 120.200 0.047 0.000 2.146 90 E HA 0.618 4.969 4.350 0.001 0.000 0.282 90 E C 0.137 176.756 176.600 0.031 0.000 0.989 90 E CA -0.383 56.039 56.400 0.036 0.000 0.799 90 E CB 1.278 30.991 29.700 0.021 0.000 1.088 90 E HN 1.069 nan 8.360 nan 0.000 0.397 91 A N 4.616 127.457 122.820 0.034 0.000 2.492 91 A HA 0.254 4.574 4.320 0.001 0.000 0.254 91 A C 0.434 178.027 177.584 0.015 0.000 1.091 91 A CA -0.139 51.909 52.037 0.017 0.000 0.768 91 A CB 0.150 19.163 19.000 0.022 0.000 1.028 91 A HN 0.794 nan 8.150 nan 0.000 0.498 95 F N 2.967 122.926 119.950 0.015 0.000 2.091 95 F HA -0.149 4.379 4.527 0.001 0.000 0.299 95 F C 2.173 178.002 175.800 0.048 0.000 1.103 95 F CA 2.590 60.598 58.000 0.013 0.000 1.228 95 F CB -0.114 38.867 39.000 -0.033 0.000 0.984 95 F HN 0.046 nan 8.300 nan 0.000 0.477 96 A N 0.242 123.147 122.820 0.140 0.000 1.902 96 A HA -0.170 4.150 4.320 0.001 0.000 0.217 96 A C 2.323 180.034 177.584 0.211 0.000 1.181 96 A CA 1.664 53.781 52.037 0.133 0.000 0.623 96 A CB -0.687 18.413 19.000 0.167 0.000 0.818 96 A HN 0.455 nan 8.150 nan 0.000 0.443 97 R N -0.859 119.725 120.500 0.139 0.000 2.075 97 R HA -0.085 4.255 4.340 0.001 0.000 0.232 97 R C 2.379 178.732 176.300 0.088 0.000 1.126 97 R CA 1.380 57.559 56.100 0.131 0.000 0.963 97 R CB -0.297 30.047 30.300 0.072 0.000 0.858 97 R HN 0.611 nan 8.270 nan 0.000 0.435 98 E N 0.520 120.723 120.200 0.004 0.000 2.077 98 E HA -0.200 4.151 4.350 0.001 0.000 0.193 98 E C 1.553 178.091 176.600 -0.103 0.000 0.989 98 E CA 1.233 57.595 56.400 -0.064 0.000 0.800 98 E CB -0.419 29.211 29.700 -0.116 0.000 0.746 98 E HN 0.453 nan 8.360 nan 0.000 0.452 99 F N -0.212 119.523 119.950 -0.358 0.000 2.126 99 F HA -0.048 4.480 4.527 0.001 0.000 0.299 99 F C 1.747 177.314 175.800 -0.389 0.000 1.096 99 F CA 1.841 59.569 58.000 -0.453 0.000 1.255 99 F CB -0.279 38.370 39.000 -0.585 0.000 0.997 99 F HN 0.243 nan 8.300 nan 0.000 0.479 100 F N -0.193 119.744 119.950 -0.022 0.000 2.789 100 F HA 0.232 4.759 4.527 0.001 0.000 0.300 100 F C 2.243 177.977 175.800 -0.110 0.000 1.132 100 F CA 0.489 58.438 58.000 -0.084 0.000 1.404 100 F CB -0.980 38.028 39.000 0.014 0.000 1.114 100 F HN 0.052 nan 8.300 nan 0.000 0.584 101 A N 1.000 123.836 122.820 0.027 0.000 1.883 101 A HA -0.131 4.190 4.320 0.001 0.000 0.217 101 A C -0.150 177.422 177.584 -0.019 0.000 1.186 101 A CA 1.586 53.630 52.037 0.010 0.000 0.624 101 A CB -1.877 17.116 19.000 -0.012 0.000 0.822 101 A HN 0.188 nan 8.150 nan 0.000 0.444 102 P HA -0.129 nan 4.420 nan 0.000 0.215 102 P C 1.596 178.869 177.300 -0.045 0.000 1.153 102 P CA 0.805 63.860 63.100 -0.075 0.000 0.853 102 P CB -0.046 31.575 31.700 -0.131 0.000 0.788 103 L N -0.629 120.569 121.223 -0.043 0.000 2.109 103 L HA 0.012 4.352 4.340 0.001 0.000 0.207 103 L C 2.559 179.476 176.870 0.077 0.000 1.086 103 L CA 1.599 56.445 54.840 0.011 0.000 0.760 103 L CB -0.877 41.187 42.059 0.009 0.000 0.910 103 L HN -0.249 nan 8.230 nan 0.000 0.437 104 R N -0.516 120.031 120.500 0.078 0.000 2.083 104 R HA -0.191 4.150 4.340 0.001 0.000 0.237 104 R C 1.852 178.210 176.300 0.096 0.000 1.137 104 R CA 1.976 58.118 56.100 0.071 0.000 0.951 104 R CB -0.284 30.041 30.300 0.042 0.000 0.851 104 R HN 0.371 nan 8.270 nan 0.000 0.434 105 D N 0.206 120.639 120.400 0.056 0.000 2.123 105 D HA -0.145 4.495 4.640 0.001 0.000 0.196 105 D C 1.559 177.888 176.300 0.049 0.000 0.992 105 D CA 1.151 55.176 54.000 0.042 0.000 0.833 105 D CB -0.450 40.357 40.800 0.012 0.000 0.954 105 D HN 0.253 nan 8.370 nan 0.000 0.455 106 N N -0.015 118.714 118.700 0.048 0.000 2.166 106 N HA -0.137 4.604 4.740 0.001 0.000 0.186 106 N C 1.598 177.139 175.510 0.052 0.000 1.019 106 N CA 0.350 53.420 53.050 0.035 0.000 0.856 106 N CB -0.550 37.950 38.487 0.021 0.000 0.993 106 N HN 0.186 nan 8.380 nan 0.000 0.426 107 F N 2.055 121.986 119.950 -0.033 0.000 2.102 107 F HA -0.145 4.383 4.527 0.001 0.000 0.298 107 F C 2.203 177.978 175.800 -0.043 0.000 1.105 107 F CA 1.298 59.273 58.000 -0.042 0.000 1.239 107 F CB -0.074 38.894 39.000 -0.054 0.000 0.991 107 F HN -0.042 nan 8.300 nan 0.000 0.474 108 Q N -0.130 119.797 119.800 0.211 0.000 2.124 108 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 108 Q C 2.263 178.255 176.000 -0.014 0.000 0.977 108 Q CA 2.117 57.983 55.803 0.106 0.000 0.850 108 Q CB -1.282 27.515 28.738 0.098 0.000 0.901 108 Q HN 0.389 nan 8.270 nan 0.000 0.429 109 T N 1.372 115.912 114.554 -0.023 0.000 2.708 109 T HA -0.102 4.248 4.350 0.001 0.000 0.266 109 T C 1.862 176.509 174.700 -0.089 0.000 1.037 109 T CA 1.550 63.624 62.100 -0.044 0.000 1.146 109 T CB -0.268 68.583 68.868 -0.029 0.000 0.865 109 T HN 0.433 nan 8.240 nan 0.000 0.435 110 A N 1.264 123.997 122.820 -0.145 0.000 1.902 110 A HA -0.013 4.308 4.320 0.001 0.000 0.217 110 A C 2.247 179.686 177.584 -0.241 0.000 1.181 110 A CA 1.340 53.258 52.037 -0.199 0.000 0.623 110 A CB -0.848 17.993 19.000 -0.265 0.000 0.818 110 A HN 0.411 nan 8.150 nan 0.000 0.443 111 L N 0.264 121.292 121.223 -0.324 0.000 2.012 111 L HA -0.078 4.263 4.340 0.001 0.000 0.210 111 L C 2.382 179.174 176.870 -0.130 0.000 1.073 111 L CA 2.526 57.210 54.840 -0.260 0.000 0.748 111 L CB -1.100 40.833 42.059 -0.211 0.000 0.891 111 L HN 0.295 nan 8.230 nan 0.000 0.431 112 G N -1.609 107.136 108.800 -0.091 0.000 2.432 112 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 112 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 112 G C 1.417 176.286 174.900 -0.052 0.000 1.135 112 G CA 0.729 45.797 45.100 -0.053 0.000 0.767 112 G HN 0.590 nan 8.290 nan 0.000 0.550 113 Q N -0.536 119.225 119.800 -0.066 0.000 2.403 113 Q HA 0.288 4.629 4.340 0.001 0.000 0.203 113 Q C 1.634 177.601 176.000 -0.055 0.000 0.932 113 Q CA 0.205 55.977 55.803 -0.053 0.000 0.945 113 Q CB 0.401 29.108 28.738 -0.051 0.000 1.045 113 Q HN 0.452 nan 8.270 nan 0.000 0.511 114 G N 1.920 110.676 108.800 -0.074 0.000 2.179 114 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 114 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 114 G C -0.029 174.824 174.900 -0.077 0.000 1.010 114 G CA 0.096 45.154 45.100 -0.070 0.000 0.736 114 G HN 0.254 nan 8.290 nan 0.000 0.513 115 K N 1.078 121.415 120.400 -0.105 0.000 2.502 115 K HA 0.279 4.600 4.320 0.001 0.000 0.244 115 K C 1.790 178.307 176.600 -0.138 0.000 1.249 115 K CA 0.287 56.519 56.287 -0.091 0.000 1.193 115 K CB -0.003 32.447 32.500 -0.083 0.000 1.674 115 K HN 0.292 nan 8.250 nan 0.000 0.302 116 T N 1.160 115.629 114.554 -0.141 0.000 2.653 116 T HA -0.156 4.195 4.350 0.001 0.000 0.268 116 T C -0.975 173.587 174.700 -0.230 0.000 1.035 116 T CA 1.281 63.227 62.100 -0.258 0.000 1.154 116 T CB -0.785 67.864 68.868 -0.365 0.000 0.862 116 T HN 0.349 nan 8.240 nan 0.000 0.441 117 P HA -0.045 nan 4.420 nan 0.000 0.215 117 P C 1.637 178.967 177.300 0.049 0.000 1.153 117 P CA 1.202 64.370 63.100 0.113 0.000 0.853 117 P CB -0.278 31.558 31.700 0.227 0.000 0.788 118 T N -1.307 113.242 114.554 -0.009 0.000 2.737 118 T HA -0.143 4.207 4.350 0.001 0.000 0.265 118 T C 1.856 176.511 174.700 -0.075 0.000 1.038 118 T CA 1.344 63.429 62.100 -0.024 0.000 1.144 118 T CB -1.325 67.510 68.868 -0.056 0.000 0.866 118 T HN 0.123 nan 8.240 nan 0.000 0.434 119 C N 1.140 120.307 119.300 -0.223 0.000 2.401 119 C HA -0.038 4.423 4.460 0.001 0.000 0.276 119 C C 2.708 177.718 174.990 0.034 0.000 1.233 119 C CA 0.567 59.387 59.018 -0.330 0.000 1.753 119 C CB -1.453 25.930 27.740 -0.595 0.000 2.029 119 C HN 0.504 nan 8.230 nan 0.000 0.478 120 L N -0.133 121.088 121.223 -0.004 0.000 2.072 120 L HA -0.118 4.223 4.340 0.001 0.000 0.205 120 L C 2.534 179.503 176.870 0.165 0.000 1.079 120 L CA 1.066 55.960 54.840 0.091 0.000 0.752 120 L CB -0.607 41.460 42.059 0.012 0.000 0.906 120 L HN 0.384 nan 8.230 nan 0.000 0.436 121 L N -0.083 121.233 121.223 0.154 0.000 2.012 121 L HA -0.265 4.076 4.340 0.001 0.000 0.210 121 L C 2.452 179.427 176.870 0.176 0.000 1.073 121 L CA 1.570 56.526 54.840 0.193 0.000 0.748 121 L CB -0.107 42.064 42.059 0.186 0.000 0.891 121 L HN 0.130 nan 8.230 nan 0.000 0.431 122 I N -0.685 119.979 120.570 0.155 0.000 2.113 122 I HA -0.312 3.858 4.170 0.001 0.000 0.238 122 I C 2.573 178.784 176.117 0.157 0.000 1.070 122 I CA 1.619 63.017 61.300 0.163 0.000 1.332 122 I CB -0.282 37.861 38.000 0.238 0.000 1.044 122 I HN 0.391 nan 8.210 nan 0.000 0.402 123 Q N 1.060 120.962 119.800 0.169 0.000 2.061 123 Q HA -0.006 4.335 4.340 0.001 0.000 0.195 123 Q C 2.027 178.102 176.000 0.126 0.000 0.967 123 Q CA 2.122 57.942 55.803 0.028 0.000 0.829 123 Q CB -0.303 28.308 28.738 -0.212 0.000 0.900 123 Q HN 0.424 nan 8.270 nan 0.000 0.450 124 A N -0.339 122.617 122.820 0.226 0.000 2.072 124 A HA 0.127 4.448 4.320 0.001 0.000 0.216 124 A C 1.791 179.558 177.584 0.305 0.000 1.156 124 A CA 0.792 53.043 52.037 0.357 0.000 0.701 124 A CB -0.198 19.067 19.000 0.442 0.000 0.816 124 A HN 0.396 nan 8.150 nan 0.000 0.458 125 L N -1.515 119.869 121.223 0.268 0.000 2.416 125 L HA 0.146 4.486 4.340 0.001 0.000 0.188 125 L C 2.384 179.381 176.870 0.213 0.000 1.145 125 L CA 0.289 55.302 54.840 0.289 0.000 0.826 125 L CB -0.826 41.466 42.059 0.388 0.000 1.064 125 L HN 0.242 nan 8.230 nan 0.000 0.490 126 L N 0.025 121.323 121.223 0.125 0.000 1.994 126 L HA -0.210 4.131 4.340 0.001 0.000 0.208 126 L C 2.628 179.624 176.870 0.211 0.000 1.071 126 L CA 1.081 55.948 54.840 0.045 0.000 0.745 126 L CB -0.338 41.696 42.059 -0.041 0.000 0.892 126 L HN 0.257 nan 8.230 nan 0.000 0.431 127 I N -0.227 120.458 120.570 0.191 0.000 2.252 127 I HA -0.197 3.974 4.170 0.001 0.000 0.245 127 I C 2.646 178.901 176.117 0.230 0.000 1.102 127 I CA 1.335 62.778 61.300 0.237 0.000 1.385 127 I CB -0.967 37.131 38.000 0.162 0.000 1.064 127 I HN 0.315 nan 8.210 nan 0.000 0.414 128 E N 0.906 121.233 120.200 0.211 0.000 2.110 128 E HA -0.152 4.199 4.350 0.001 0.000 0.193 128 E C 2.286 178.957 176.600 0.118 0.000 0.988 128 E CA 1.369 57.877 56.400 0.180 0.000 0.804 128 E CB -0.234 29.607 29.700 0.236 0.000 0.745 128 E HN 0.442 nan 8.360 nan 0.000 0.458 129 A N 1.135 124.062 122.820 0.178 0.000 1.898 129 A HA -0.166 4.154 4.320 0.001 0.000 0.216 129 A C 2.033 179.836 177.584 0.365 0.000 1.181 129 A CA 1.034 53.169 52.037 0.163 0.000 0.620 129 A CB -0.679 18.330 19.000 0.015 0.000 0.819 129 A HN 0.224 nan 8.150 nan 0.000 0.442 130 F N 1.173 121.296 119.950 0.289 0.000 2.102 130 F HA -0.099 4.429 4.527 0.001 0.000 0.298 130 F C 2.549 178.304 175.800 -0.075 0.000 1.105 130 F CA 0.777 58.864 58.000 0.144 0.000 1.239 130 F CB -0.949 38.049 39.000 -0.004 0.000 0.991 130 F HN 0.265 nan 8.300 nan 0.000 0.474 131 A N 0.402 123.143 122.820 -0.132 0.000 1.873 131 A HA -0.168 4.152 4.320 0.001 0.000 0.215 131 A C 2.428 179.627 177.584 -0.643 0.000 1.186 131 A CA 1.703 53.388 52.037 -0.587 0.000 0.616 131 A CB -1.281 17.496 19.000 -0.372 0.000 0.823 131 A HN 0.471 nan 8.150 nan 0.000 0.442 132 I N -0.624 119.752 120.570 -0.323 0.000 2.394 132 I HA -0.177 3.993 4.170 0.001 0.000 0.251 132 I C 2.679 178.623 176.117 -0.287 0.000 1.136 132 I CA 1.432 62.501 61.300 -0.385 0.000 1.425 132 I CB 0.001 37.709 38.000 -0.488 0.000 1.079 132 I HN 0.407 nan 8.210 nan 0.000 0.425 133 S N 0.501 116.174 115.700 -0.044 0.000 2.368 133 S HA -0.157 4.313 4.470 0.001 0.000 0.224 133 S C 2.237 176.882 174.600 0.074 0.000 1.029 133 S CA 1.324 59.601 58.200 0.128 0.000 0.988 133 S CB -0.283 63.082 63.200 0.275 0.000 0.838 133 S HN 0.558 nan 8.310 nan 0.000 0.462 134 A N 0.537 123.293 122.820 -0.106 0.000 1.877 134 A HA -0.014 4.307 4.320 0.001 0.000 0.216 134 A C 2.043 179.651 177.584 0.041 0.000 1.186 134 A CA 1.708 53.650 52.037 -0.158 0.000 0.620 134 A CB -1.150 17.545 19.000 -0.507 0.000 0.822 134 A HN 0.673 nan 8.150 nan 0.000 0.443 135 Y N -0.368 119.928 120.300 -0.007 0.000 2.200 135 Y HA -0.140 4.411 4.550 0.001 0.000 0.290 135 Y C 2.604 178.619 175.900 0.191 0.000 1.137 135 Y CA 0.908 59.057 58.100 0.081 0.000 1.163 135 Y CB -1.317 37.151 38.460 0.012 0.000 0.988 135 Y HN 0.436 nan 8.280 nan 0.000 0.518 136 H N -0.490 118.721 119.070 0.236 0.000 2.319 136 H HA -0.129 4.428 4.556 0.001 0.000 0.297 136 H C 2.172 177.605 175.328 0.175 0.000 1.097 136 H CA 1.997 58.154 56.048 0.182 0.000 1.285 136 H CB -0.824 29.028 29.762 0.150 0.000 1.368 136 H HN 0.252 nan 8.280 nan 0.000 0.495 137 T N 0.329 115.071 114.554 0.314 0.000 2.904 137 T HA -0.143 4.208 4.350 0.001 0.000 0.267 137 T C 1.856 176.719 174.700 0.271 0.000 1.059 137 T CA 1.060 63.305 62.100 0.242 0.000 1.137 137 T CB -0.400 68.589 68.868 0.201 0.000 0.879 137 T HN 0.341 nan 8.240 nan 0.000 0.467 138 Y N 1.742 122.145 120.300 0.172 0.000 2.242 138 Y HA 0.023 4.574 4.550 0.001 0.000 0.291 138 Y C 1.913 177.922 175.900 0.183 0.000 1.137 138 Y CA 0.192 58.399 58.100 0.179 0.000 1.181 138 Y CB -0.662 37.909 38.460 0.184 0.000 0.989 138 Y HN 0.144 nan 8.280 nan 0.000 0.527 139 I N 1.052 121.670 120.570 0.081 0.000 2.113 139 I HA -0.319 3.851 4.170 0.001 0.000 0.242 139 I C -0.528 175.542 176.117 -0.078 0.000 1.064 139 I CA 1.918 63.187 61.300 -0.051 0.000 1.320 139 I CB -1.534 36.517 38.000 0.086 0.000 1.028 139 I HN 0.202 nan 8.210 nan 0.000 0.406 140 P HA -0.083 nan 4.420 nan 0.000 0.230 140 P C 1.061 178.376 177.300 0.026 0.000 1.158 140 P CA 1.230 64.342 63.100 0.020 0.000 0.769 140 P CB -0.194 31.534 31.700 0.047 0.000 0.807 141 V N -4.181 115.746 119.914 0.022 0.000 3.276 141 V HA 0.260 4.380 4.120 0.001 0.000 0.319 141 V C 0.633 176.811 176.094 0.141 0.000 1.427 141 V CA -0.280 62.083 62.300 0.106 0.000 1.102 141 V CB -0.689 31.237 31.823 0.173 0.000 1.020 141 V HN 0.039 nan 8.190 nan 0.000 0.456 142 S N 1.174 116.773 115.700 -0.168 0.000 2.610 142 S HA 0.467 4.938 4.470 0.001 0.000 0.273 142 S C -0.078 174.368 174.600 -0.257 0.000 1.274 142 S CA -0.077 57.891 58.200 -0.386 0.000 1.023 142 S CB 1.161 63.794 63.200 -0.945 0.000 0.962 142 S HN 0.717 nan 8.310 nan 0.000 0.523 143 D N 0.822 120.794 120.400 -0.714 0.000 2.368 143 D HA 0.247 4.887 4.640 0.001 0.000 0.240 143 D C -1.892 174.209 176.300 -0.331 0.000 1.169 143 D CA -1.357 52.069 54.000 -0.956 0.000 0.906 143 D CB 0.072 40.010 40.800 -1.437 0.000 1.187 143 D HN 0.221 nan 8.370 nan 0.000 0.435 144 P HA -0.089 nan 4.420 nan 0.000 0.218 144 P C 0.941 178.233 177.300 -0.014 0.000 1.148 144 P CA 0.730 63.788 63.100 -0.070 0.000 0.822 144 P CB -0.081 31.602 31.700 -0.027 0.000 0.784 145 F N 0.882 120.753 119.950 -0.132 0.000 2.084 145 F HA -0.073 4.455 4.527 0.001 0.000 0.296 145 F C 2.231 178.001 175.800 -0.051 0.000 1.111 145 F CA 1.606 59.557 58.000 -0.083 0.000 1.224 145 F CB -0.756 38.197 39.000 -0.078 0.000 0.991 145 F HN -0.137 nan 8.300 nan 0.000 0.471 146 A N 0.419 123.341 122.820 0.170 0.000 1.969 146 A HA -0.153 4.167 4.320 0.001 0.000 0.218 146 A C 2.320 179.926 177.584 0.036 0.000 1.169 146 A CA 1.469 53.611 52.037 0.176 0.000 0.635 146 A CB -0.833 18.401 19.000 0.389 0.000 0.810 146 A HN 0.483 nan 8.150 nan 0.000 0.445 147 R N -0.047 120.412 120.500 -0.067 0.000 2.073 147 R HA -0.148 4.193 4.340 0.001 0.000 0.234 147 R C 2.348 178.599 176.300 -0.082 0.000 1.134 147 R CA 1.928 57.972 56.100 -0.094 0.000 0.952 147 R CB -0.173 30.064 30.300 -0.105 0.000 0.850 147 R HN 0.373 nan 8.270 nan 0.000 0.433 148 K N 0.263 120.587 120.400 -0.127 0.000 2.057 148 K HA -0.071 4.250 4.320 0.001 0.000 0.207 148 K C 2.129 178.615 176.600 -0.190 0.000 1.049 148 K CA 1.356 57.552 56.287 -0.152 0.000 0.931 148 K CB -0.565 31.820 32.500 -0.192 0.000 0.714 148 K HN 0.263 nan 8.250 nan 0.000 0.440 149 I N 1.543 121.955 120.570 -0.263 0.000 2.142 149 I HA -0.205 3.966 4.170 0.001 0.000 0.240 149 I C 2.367 178.329 176.117 -0.260 0.000 1.078 149 I CA 1.922 63.033 61.300 -0.314 0.000 1.343 149 I CB -1.751 36.028 38.000 -0.369 0.000 1.046 149 I HN 0.314 nan 8.210 nan 0.000 0.405 150 T N 0.481 114.979 114.554 -0.092 0.000 2.746 150 T HA -0.176 4.175 4.350 0.001 0.000 0.267 150 T C 1.784 176.466 174.700 -0.029 0.000 1.039 150 T CA 1.296 63.395 62.100 -0.003 0.000 1.142 150 T CB -0.275 68.722 68.868 0.216 0.000 0.866 150 T HN 0.386 nan 8.240 nan 0.000 0.444 151 E N 0.642 120.832 120.200 -0.017 0.000 2.118 151 E HA -0.101 4.250 4.350 0.001 0.000 0.195 151 E C 2.550 179.135 176.600 -0.024 0.000 0.992 151 E CA 0.907 57.310 56.400 0.005 0.000 0.804 151 E CB -0.454 29.245 29.700 -0.001 0.000 0.741 151 E HN 0.557 nan 8.360 nan 0.000 0.458 152 G N 0.802 109.554 108.800 -0.080 0.000 2.469 152 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 152 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 152 G C 1.710 176.556 174.900 -0.091 0.000 1.150 152 G CA 0.957 46.006 45.100 -0.085 0.000 0.763 152 G HN 0.163 nan 8.290 nan 0.000 0.561 153 V N 1.197 121.002 119.914 -0.180 0.000 2.548 153 V HA -0.151 3.970 4.120 0.001 0.000 0.249 153 V C 3.145 179.145 176.094 -0.156 0.000 1.055 153 V CA 1.541 63.659 62.300 -0.302 0.000 1.065 153 V CB -0.018 31.506 31.823 -0.497 0.000 0.681 153 V HN 0.405 nan 8.190 nan 0.000 0.462 154 V N -0.456 119.437 119.914 -0.035 0.000 2.407 154 V HA -0.183 3.937 4.120 0.001 0.000 0.248 154 V C 2.725 178.849 176.094 0.051 0.000 1.055 154 V CA 2.258 64.564 62.300 0.010 0.000 1.049 154 V CB -1.774 30.103 31.823 0.090 0.000 0.662 154 V HN 0.523 nan 8.190 nan 0.000 0.455 155 K N 0.749 121.212 120.400 0.105 0.000 2.074 155 K HA -0.289 4.031 4.320 0.001 0.000 0.209 155 K C 1.775 178.428 176.600 0.088 0.000 1.048 155 K CA 2.212 58.592 56.287 0.154 0.000 0.926 155 K CB -1.375 31.187 32.500 0.103 0.000 0.713 155 K HN 0.639 nan 8.250 nan 0.000 0.444 156 D N 0.087 120.487 120.400 -0.001 0.000 2.178 156 D HA -0.085 4.555 4.640 0.001 0.000 0.202 156 D C 1.914 177.997 176.300 -0.362 0.000 0.974 156 D CA 1.194 55.128 54.000 -0.111 0.000 0.841 156 D CB -0.116 40.710 40.800 0.042 0.000 0.953 156 D HN 0.718 nan 8.370 nan 0.000 0.478 157 E N -0.579 119.477 120.200 -0.239 0.000 2.110 157 E HA -0.175 4.175 4.350 0.001 0.000 0.193 157 E C 1.807 178.311 176.600 -0.160 0.000 0.988 157 E CA 0.703 56.963 56.400 -0.234 0.000 0.804 157 E CB -0.099 29.471 29.700 -0.217 0.000 0.745 157 E HN 0.350 nan 8.360 nan 0.000 0.458 158 Y N 0.672 120.979 120.300 0.011 0.000 2.224 158 Y HA -0.205 4.346 4.550 0.001 0.000 0.289 158 Y C 2.607 178.559 175.900 0.086 0.000 1.146 158 Y CA 1.414 59.554 58.100 0.066 0.000 1.182 158 Y CB -0.745 37.756 38.460 0.069 0.000 0.983 158 Y HN 0.024 nan 8.280 nan 0.000 0.524 159 T N -1.161 113.500 114.554 0.178 0.000 2.720 159 T HA -0.216 4.134 4.350 0.001 0.000 0.268 159 T C 1.507 176.385 174.700 0.297 0.000 1.037 159 T CA 2.005 64.217 62.100 0.188 0.000 1.144 159 T CB -0.471 68.472 68.868 0.125 0.000 0.864 159 T HN 0.568 nan 8.240 nan 0.000 0.444 160 H N 0.373 119.533 119.070 0.150 0.000 2.326 160 H HA 0.093 4.650 4.556 0.001 0.000 0.301 160 H C 2.372 177.857 175.328 0.263 0.000 1.081 160 H CA 0.769 56.912 56.048 0.158 0.000 1.334 160 H CB -0.189 29.677 29.762 0.173 0.000 1.385 160 H HN 0.167 nan 8.280 nan 0.000 0.504 161 L N 0.843 122.279 121.223 0.354 0.000 2.013 161 L HA -0.254 4.086 4.340 0.001 0.000 0.212 161 L C 2.170 179.215 176.870 0.291 0.000 1.073 161 L CA 1.041 56.062 54.840 0.302 0.000 0.753 161 L CB -0.355 41.855 42.059 0.251 0.000 0.890 161 L HN 0.356 nan 8.230 nan 0.000 0.432 162 N N -0.904 117.967 118.700 0.284 0.000 2.149 162 N HA -0.252 4.488 4.740 0.001 0.000 0.188 162 N C 1.673 177.324 175.510 0.235 0.000 1.019 162 N CA 1.317 54.507 53.050 0.234 0.000 0.857 162 N CB -0.475 38.140 38.487 0.213 0.000 0.997 162 N HN 0.377 nan 8.380 nan 0.000 0.426 163 Y N 1.148 121.559 120.300 0.185 0.000 2.145 163 Y HA -0.088 4.463 4.550 0.001 0.000 0.286 163 Y C 2.338 178.377 175.900 0.230 0.000 1.145 163 Y CA 1.966 60.173 58.100 0.179 0.000 1.148 163 Y CB -0.726 37.801 38.460 0.113 0.000 0.981 163 Y HN 0.020 nan 8.280 nan 0.000 0.507 164 G N -0.317 108.624 108.800 0.235 0.000 2.421 164 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 164 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 164 G C 1.466 176.460 174.900 0.156 0.000 1.171 164 G CA 0.955 46.167 45.100 0.187 0.000 0.775 164 G HN 0.510 nan 8.290 nan 0.000 0.543 165 E N 0.507 120.806 120.200 0.166 0.000 2.070 165 E HA -0.150 4.201 4.350 0.001 0.000 0.197 165 E C 2.910 179.563 176.600 0.088 0.000 1.004 165 E CA 1.063 57.544 56.400 0.136 0.000 0.805 165 E CB -0.221 29.559 29.700 0.134 0.000 0.744 165 E HN 0.417 nan 8.360 nan 0.000 0.451 166 A N 0.417 123.274 122.820 0.062 0.000 1.898 166 A HA -0.189 4.131 4.320 0.001 0.000 0.216 166 A C 1.878 179.473 177.584 0.019 0.000 1.181 166 A CA 1.287 53.341 52.037 0.028 0.000 0.620 166 A CB -0.972 18.046 19.000 0.031 0.000 0.819 166 A HN 0.512 nan 8.150 nan 0.000 0.442 167 W N 0.499 121.700 121.300 -0.165 0.000 2.381 167 W HA -0.100 4.560 4.660 0.000 0.000 0.301 167 W C 1.798 178.269 176.519 -0.080 0.000 1.205 167 W CA 1.802 59.061 57.345 -0.144 0.000 1.285 167 W CB -0.166 29.145 29.460 -0.249 0.000 1.133 167 W HN 0.251 nan 8.180 nan 0.000 0.521 168 L N 0.497 121.870 121.223 0.249 0.000 2.093 168 L HA -0.189 4.152 4.340 0.001 0.000 0.208 168 L C 2.558 179.385 176.870 -0.072 0.000 1.085 168 L CA 1.559 56.489 54.840 0.150 0.000 0.755 168 L CB -0.935 41.270 42.059 0.243 0.000 0.904 168 L HN -0.069 nan 8.230 nan 0.000 0.435 169 K N 0.569 120.929 120.400 -0.066 0.000 2.032 169 K HA -0.207 4.114 4.320 0.001 0.000 0.209 169 K C 2.119 178.612 176.600 -0.179 0.000 1.048 169 K CA 1.532 57.751 56.287 -0.113 0.000 0.927 169 K CB -0.105 32.356 32.500 -0.065 0.000 0.712 169 K HN 0.273 nan 8.250 nan 0.000 0.441 170 A N 1.024 123.706 122.820 -0.231 0.000 1.969 170 A HA -0.079 4.242 4.320 0.001 0.000 0.218 170 A C 1.387 178.754 177.584 -0.362 0.000 1.169 170 A CA 1.331 53.201 52.037 -0.278 0.000 0.635 170 A CB -0.189 18.628 19.000 -0.304 0.000 0.810 170 A HN 0.389 nan 8.150 nan 0.000 0.445 171 N N -0.490 117.910 118.700 -0.501 0.000 2.214 171 N HA 0.076 4.817 4.740 0.001 0.000 0.214 171 N C 1.102 176.438 175.510 -0.290 0.000 1.132 171 N CA -0.023 52.720 53.050 -0.511 0.000 0.856 171 N CB 0.632 38.502 38.487 -1.028 0.000 1.020 171 N HN 0.364 nan 8.380 nan 0.000 0.509 172 L N 1.821 122.903 121.223 -0.235 0.000 2.042 172 L HA -0.109 4.232 4.340 0.001 0.000 0.210 172 L C 1.857 178.636 176.870 -0.152 0.000 1.076 172 L CA 1.927 56.650 54.840 -0.195 0.000 0.749 172 L CB -0.228 41.669 42.059 -0.271 0.000 0.893 172 L HN -0.044 nan 8.230 nan 0.000 0.432 173 E N -0.474 119.639 120.200 -0.145 0.000 2.338 173 E HA -0.116 4.235 4.350 0.001 0.000 0.197 173 E C 2.288 178.845 176.600 -0.071 0.000 1.007 173 E CA 1.097 57.435 56.400 -0.104 0.000 0.849 173 E CB -0.335 29.307 29.700 -0.097 0.000 0.774 173 E HN 0.753 nan 8.360 nan 0.000 0.506 174 S N -0.525 115.130 115.700 -0.076 0.000 2.524 174 S HA -0.032 4.439 4.470 0.001 0.000 0.216 174 S C 1.893 176.490 174.600 -0.005 0.000 0.987 174 S CA 0.367 58.542 58.200 -0.041 0.000 0.909 174 S CB -0.318 62.851 63.200 -0.051 0.000 0.781 174 S HN 0.356 nan 8.310 nan 0.000 0.521 175 C N -0.173 119.127 119.300 0.000 0.000 3.386 175 C HA 0.553 5.014 4.460 0.001 0.000 0.279 175 C C 2.033 177.074 174.990 0.086 0.000 1.508 175 C CA -0.494 58.558 59.018 0.057 0.000 1.801 175 C CB -1.215 26.589 27.740 0.108 0.000 2.798 175 C HN 0.562 nan 8.230 nan 0.000 0.605 176 R N 1.667 122.205 120.500 0.063 0.000 2.083 176 R HA -0.123 4.218 4.340 0.001 0.000 0.237 176 R C 2.001 178.396 176.300 0.158 0.000 1.137 176 R CA 2.106 58.288 56.100 0.137 0.000 0.951 176 R CB -0.175 30.176 30.300 0.085 0.000 0.851 176 R HN 0.500 nan 8.270 nan 0.000 0.434 177 E N 0.560 120.817 120.200 0.095 0.000 2.110 177 E HA -0.227 4.123 4.350 0.001 0.000 0.193 177 E C 1.742 178.386 176.600 0.073 0.000 0.988 177 E CA 1.276 57.722 56.400 0.076 0.000 0.804 177 E CB -0.167 29.562 29.700 0.048 0.000 0.745 177 E HN 0.549 nan 8.360 nan 0.000 0.458 178 E N 0.612 120.858 120.200 0.076 0.000 2.077 178 E HA -0.143 4.208 4.350 0.001 0.000 0.193 178 E C 2.260 178.912 176.600 0.086 0.000 0.989 178 E CA 0.620 57.061 56.400 0.068 0.000 0.800 178 E CB -0.032 29.709 29.700 0.068 0.000 0.746 178 E HN 0.173 nan 8.360 nan 0.000 0.452 179 L N 0.640 121.942 121.223 0.132 0.000 2.083 179 L HA -0.193 4.148 4.340 0.001 0.000 0.209 179 L C 2.603 179.526 176.870 0.089 0.000 1.083 179 L CA 0.806 55.740 54.840 0.156 0.000 0.752 179 L CB -0.401 41.831 42.059 0.288 0.000 0.899 179 L HN 0.283 nan 8.230 nan 0.000 0.433 180 L N -0.440 120.829 121.223 0.076 0.000 2.046 180 L HA -0.220 4.120 4.340 0.001 0.000 0.208 180 L C 2.608 179.488 176.870 0.017 0.000 1.077 180 L CA 1.113 55.960 54.840 0.011 0.000 0.747 180 L CB -0.460 41.614 42.059 0.024 0.000 0.896 180 L HN 0.252 nan 8.230 nan 0.000 0.432 181 E N 0.686 120.904 120.200 0.031 0.000 2.051 181 E HA -0.201 4.150 4.350 0.001 0.000 0.192 181 E C 2.156 178.769 176.600 0.021 0.000 0.991 181 E CA 1.582 57.994 56.400 0.021 0.000 0.799 181 E CB -0.155 29.557 29.700 0.020 0.000 0.748 181 E HN 0.343 nan 8.360 nan 0.000 0.449 182 A N 0.512 123.353 122.820 0.035 0.000 1.908 182 A HA -0.276 4.045 4.320 0.001 0.000 0.218 182 A C 2.169 179.780 177.584 0.045 0.000 1.181 182 A CA 2.049 54.109 52.037 0.038 0.000 0.627 182 A CB -1.100 17.934 19.000 0.057 0.000 0.818 182 A HN 0.449 nan 8.150 nan 0.000 0.445 183 N N -0.617 118.118 118.700 0.059 0.000 2.084 183 N HA -0.164 4.576 4.740 0.001 0.000 0.190 183 N C 1.903 177.434 175.510 0.036 0.000 1.030 183 N CA 1.697 54.792 53.050 0.075 0.000 0.849 183 N CB -0.243 38.288 38.487 0.074 0.000 1.012 183 N HN 0.482 nan 8.380 nan 0.000 0.423 184 R N -0.072 120.438 120.500 0.015 0.000 2.105 184 R HA -0.076 4.265 4.340 0.001 0.000 0.239 184 R C 1.628 177.922 176.300 -0.009 0.000 1.135 184 R CA 1.303 57.403 56.100 0.001 0.000 0.967 184 R CB -0.154 30.145 30.300 -0.003 0.000 0.861 184 R HN 0.385 nan 8.270 nan 0.000 0.442 185 E N -0.108 120.087 120.200 -0.008 0.000 2.112 185 E HA -0.055 4.296 4.350 0.001 0.000 0.190 185 E C 1.331 177.910 176.600 -0.034 0.000 0.979 185 E CA 0.868 57.255 56.400 -0.020 0.000 0.814 185 E CB -0.034 29.657 29.700 -0.015 0.000 0.762 185 E HN 0.389 nan 8.360 nan 0.000 0.460 186 N N 0.184 118.867 118.700 -0.028 0.000 2.407 186 N HA -0.017 4.723 4.740 0.001 0.000 0.182 186 N C 1.894 177.349 175.510 -0.090 0.000 1.079 186 N CA -0.009 53.011 53.050 -0.050 0.000 0.882 186 N CB 0.183 38.659 38.487 -0.018 0.000 1.106 186 N HN 0.036 nan 8.380 nan 0.000 0.461 187 L N 2.973 124.157 121.223 -0.064 0.000 2.042 187 L HA -0.032 4.308 4.340 0.001 0.000 0.210 187 L C -1.017 175.765 176.870 -0.147 0.000 1.076 187 L CA 2.104 56.888 54.840 -0.094 0.000 0.749 187 L CB -1.365 40.698 42.059 0.007 0.000 0.893 187 L HN -0.004 nan 8.230 nan 0.000 0.432 188 P HA -0.167 nan 4.420 nan 0.000 0.218 188 P C 2.051 179.238 177.300 -0.188 0.000 1.148 188 P CA 1.434 64.455 63.100 -0.132 0.000 0.822 188 P CB -0.064 31.581 31.700 -0.091 0.000 0.784 189 L N -1.459 119.645 121.223 -0.197 0.000 2.093 189 L HA -0.126 4.214 4.340 0.001 0.000 0.208 189 L C 2.289 178.937 176.870 -0.370 0.000 1.085 189 L CA 1.054 55.744 54.840 -0.249 0.000 0.755 189 L CB -0.833 41.104 42.059 -0.202 0.000 0.904 189 L HN -0.048 nan 8.230 nan 0.000 0.435 190 I N 0.056 120.369 120.570 -0.429 0.000 2.179 190 I HA -0.294 3.877 4.170 0.001 0.000 0.242 190 I C 2.714 178.408 176.117 -0.705 0.000 1.088 190 I CA 1.432 62.302 61.300 -0.717 0.000 1.357 190 I CB -1.121 36.347 38.000 -0.887 0.000 1.051 190 I HN 0.373 nan 8.210 nan 0.000 0.409 191 R N 1.014 121.220 120.500 -0.489 0.000 2.096 191 R HA -0.187 4.154 4.340 0.001 0.000 0.240 191 R C 1.772 177.904 176.300 -0.280 0.000 1.139 191 R CA 1.015 56.907 56.100 -0.346 0.000 0.952 191 R CB -0.075 30.094 30.300 -0.218 0.000 0.854 191 R HN 0.247 nan 8.270 nan 0.000 0.436 195 D N 0.900 121.280 120.400 -0.033 0.000 2.123 195 D HA -0.192 4.449 4.640 0.001 0.000 0.196 195 D C 1.814 178.139 176.300 0.041 0.000 0.992 195 D CA 1.516 55.511 54.000 -0.007 0.000 0.833 195 D CB 0.061 40.839 40.800 -0.037 0.000 0.954 195 D HN 0.422 nan 8.370 nan 0.000 0.455 196 Q N -0.172 119.676 119.800 0.079 0.000 2.172 196 Q HA -0.023 4.318 4.340 0.001 0.000 0.200 196 Q C 2.061 178.178 176.000 0.196 0.000 0.964 196 Q CA 0.413 56.310 55.803 0.156 0.000 0.855 196 Q CB 0.258 29.125 28.738 0.215 0.000 0.918 196 Q HN 0.090 nan 8.270 nan 0.000 0.444 197 V N -0.054 119.978 119.914 0.197 0.000 3.506 197 V HA 0.059 4.180 4.120 0.001 0.000 0.263 197 V C 1.714 177.830 176.094 0.035 0.000 1.203 197 V CA 0.952 63.302 62.300 0.084 0.000 1.133 197 V CB 0.006 31.860 31.823 0.051 0.000 0.802 197 V HN 0.346 nan 8.190 nan 0.000 0.459 198 A N 0.132 122.984 122.820 0.053 0.000 1.930 198 A HA -0.010 4.311 4.320 0.001 0.000 0.217 198 A C 2.274 179.870 177.584 0.019 0.000 1.175 198 A CA 1.747 53.806 52.037 0.037 0.000 0.627 198 A CB -1.020 18.002 19.000 0.037 0.000 0.815 198 A HN 0.569 nan 8.150 nan 0.000 0.443 199 G N -0.184 108.623 108.800 0.012 0.000 2.404 199 G HA2 -0.219 3.741 3.960 0.001 0.000 0.215 199 G HA3 -0.219 3.741 3.960 0.001 0.000 0.215 199 G C 1.168 176.054 174.900 -0.023 0.000 1.174 199 G CA 1.142 46.241 45.100 -0.002 0.000 0.780 199 G HN 0.440 nan 8.290 nan 0.000 0.537 200 D N 1.048 121.417 120.400 -0.052 0.000 2.144 200 D HA -0.039 4.602 4.640 0.001 0.000 0.199 200 D C 2.823 179.077 176.300 -0.076 0.000 0.984 200 D CA 1.177 55.120 54.000 -0.096 0.000 0.834 200 D CB -0.410 40.291 40.800 -0.164 0.000 0.955 200 D HN 0.294 nan 8.370 nan 0.000 0.465 201 A N 1.081 123.871 122.820 -0.050 0.000 1.933 201 A HA -0.065 4.255 4.320 0.001 0.000 0.218 201 A C 2.319 179.925 177.584 0.036 0.000 1.175 201 A CA 2.102 54.131 52.037 -0.014 0.000 0.628 201 A CB -0.591 18.411 19.000 0.003 0.000 0.814 201 A HN 0.238 nan 8.150 nan 0.000 0.444 202 A N -0.505 122.332 122.820 0.030 0.000 1.902 202 A HA 0.005 4.326 4.320 0.001 0.000 0.217 202 A C 2.192 179.810 177.584 0.057 0.000 1.181 202 A CA 1.678 53.743 52.037 0.047 0.000 0.623 202 A CB -0.939 18.082 19.000 0.034 0.000 0.818 202 A HN 0.398 nan 8.150 nan 0.000 0.443 203 V N -0.291 119.643 119.914 0.034 0.000 2.324 203 V HA -0.245 3.876 4.120 0.001 0.000 0.250 203 V C 2.194 178.365 176.094 0.127 0.000 1.060 203 V CA 1.834 64.164 62.300 0.050 0.000 1.042 203 V CB -0.740 31.079 31.823 -0.007 0.000 0.650 203 V HN 0.491 nan 8.190 nan 0.000 0.450 204 L N -0.188 121.099 121.223 0.107 0.000 2.675 204 L HA 0.081 4.422 4.340 0.001 0.000 0.238 204 L C 0.979 178.036 176.870 0.312 0.000 1.155 204 L CA 0.885 55.894 54.840 0.282 0.000 0.881 204 L CB -1.254 40.941 42.059 0.226 0.000 1.008 204 L HN 0.443 nan 8.230 nan 0.000 0.443 208 K N 2.002 122.443 120.400 0.068 0.000 2.113 208 K HA -0.153 4.168 4.320 0.001 0.000 0.208 208 K C 1.219 177.863 176.600 0.072 0.000 1.047 208 K CA 1.448 57.775 56.287 0.067 0.000 0.928 208 K CB 0.243 32.773 32.500 0.049 0.000 0.716 208 K HN 0.464 nan 8.250 nan 0.000 0.446 209 E N 0.259 120.498 120.200 0.065 0.000 2.153 209 E HA -0.175 4.176 4.350 0.001 0.000 0.194 209 E C 1.589 178.240 176.600 0.085 0.000 0.988 209 E CA 1.163 57.603 56.400 0.068 0.000 0.811 209 E CB 0.027 29.761 29.700 0.056 0.000 0.746 209 E HN 0.368 nan 8.360 nan 0.000 0.466 210 D N 0.736 121.191 120.400 0.091 0.000 2.117 210 D HA -0.124 4.517 4.640 0.001 0.000 0.198 210 D C 2.079 178.462 176.300 0.138 0.000 0.982 210 D CA 0.740 54.806 54.000 0.109 0.000 0.828 210 D CB -0.165 40.700 40.800 0.108 0.000 0.967 210 D HN 0.162 nan 8.370 nan 0.000 0.464 211 L N 0.401 121.709 121.223 0.140 0.000 2.046 211 L HA -0.139 4.201 4.340 0.001 0.000 0.208 211 L C 2.526 179.518 176.870 0.204 0.000 1.077 211 L CA 0.776 55.720 54.840 0.174 0.000 0.747 211 L CB -0.270 41.883 42.059 0.157 0.000 0.896 211 L HN 0.010 nan 8.230 nan 0.000 0.432 212 I N -0.474 120.189 120.570 0.154 0.000 2.202 212 I HA -0.289 3.882 4.170 0.001 0.000 0.242 212 I C 2.648 178.893 176.117 0.212 0.000 1.091 212 I CA 1.302 62.703 61.300 0.168 0.000 1.368 212 I CB -0.292 37.768 38.000 0.101 0.000 1.058 212 I HN 0.328 nan 8.210 nan 0.000 0.410 213 E N 1.113 121.407 120.200 0.158 0.000 2.058 213 E HA -0.297 4.054 4.350 0.001 0.000 0.194 213 E C 1.652 178.346 176.600 0.157 0.000 0.997 213 E CA 1.955 58.438 56.400 0.138 0.000 0.801 213 E CB 0.030 29.793 29.700 0.106 0.000 0.746 213 E HN 0.374 nan 8.360 nan 0.000 0.450 214 D N -0.480 120.032 120.400 0.186 0.000 2.144 214 D HA -0.129 4.511 4.640 0.001 0.000 0.200 214 D C 1.569 177.991 176.300 0.204 0.000 0.978 214 D CA 0.704 54.826 54.000 0.203 0.000 0.833 214 D CB -0.326 40.620 40.800 0.243 0.000 0.961 214 D HN 0.227 nan 8.370 nan 0.000 0.470 215 F N 1.020 121.050 119.950 0.133 0.000 2.075 215 F HA -0.106 4.421 4.527 0.001 0.000 0.297 215 F C 1.952 177.834 175.800 0.137 0.000 1.113 215 F CA 1.252 59.323 58.000 0.120 0.000 1.218 215 F CB -0.409 38.636 39.000 0.076 0.000 0.984 215 F HN -0.098 nan 8.300 nan 0.000 0.472 216 L N -0.114 121.110 121.223 0.001 0.000 2.083 216 L HA -0.233 4.107 4.340 0.001 0.000 0.209 216 L C 2.528 179.370 176.870 -0.047 0.000 1.083 216 L CA 0.609 55.420 54.840 -0.047 0.000 0.752 216 L CB -0.675 41.461 42.059 0.128 0.000 0.899 216 L HN 0.208 nan 8.230 nan 0.000 0.433 217 I N 0.255 120.835 120.570 0.016 0.000 2.179 217 I HA -0.273 3.898 4.170 0.001 0.000 0.242 217 I C 2.853 178.991 176.117 0.034 0.000 1.088 217 I CA 1.691 63.013 61.300 0.038 0.000 1.357 217 I CB -1.352 36.695 38.000 0.077 0.000 1.051 217 I HN 0.195 nan 8.210 nan 0.000 0.409 218 A N 0.032 122.874 122.820 0.037 0.000 1.883 218 A HA -0.291 4.030 4.320 0.001 0.000 0.217 218 A C 2.366 179.974 177.584 0.039 0.000 1.186 218 A CA 1.690 53.769 52.037 0.070 0.000 0.624 218 A CB -1.140 17.902 19.000 0.071 0.000 0.822 218 A HN 0.457 nan 8.150 nan 0.000 0.444 219 Y N 0.313 120.435 120.300 -0.297 0.000 2.163 219 Y HA -0.115 4.435 4.550 0.001 0.000 0.288 219 Y C 3.105 178.929 175.900 -0.127 0.000 1.136 219 Y CA 2.311 60.240 58.100 -0.285 0.000 1.147 219 Y CB -1.075 37.028 38.460 -0.596 0.000 0.987 219 Y HN 0.466 nan 8.280 nan 0.000 0.509 220 Q N 0.632 120.351 119.800 -0.135 0.000 2.096 220 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 220 Q C 2.074 178.027 176.000 -0.079 0.000 0.982 220 Q CA 2.096 57.806 55.803 -0.155 0.000 0.850 220 Q CB -1.011 27.684 28.738 -0.071 0.000 0.901 220 Q HN 0.769 nan 8.270 nan 0.000 0.422 221 E N 0.634 120.826 120.200 -0.013 0.000 2.110 221 E HA -0.151 4.200 4.350 0.001 0.000 0.193 221 E C 2.523 179.148 176.600 0.042 0.000 0.988 221 E CA 1.467 57.885 56.400 0.029 0.000 0.804 221 E CB -0.045 29.696 29.700 0.069 0.000 0.745 221 E HN 0.815 nan 8.360 nan 0.000 0.458 222 S N 1.060 116.789 115.700 0.049 0.000 2.355 222 S HA -0.129 4.342 4.470 0.001 0.000 0.222 222 S C 2.118 176.750 174.600 0.053 0.000 1.031 222 S CA 0.688 58.938 58.200 0.082 0.000 0.993 222 S CB -0.561 62.724 63.200 0.143 0.000 0.859 222 S HN 0.172 nan 8.310 nan 0.000 0.453 223 L N 1.189 122.384 121.223 -0.047 0.000 2.042 223 L HA -0.108 4.232 4.340 0.001 0.000 0.210 223 L C 3.066 180.021 176.870 0.143 0.000 1.076 223 L CA 1.703 56.569 54.840 0.043 0.000 0.749 223 L CB -1.459 40.469 42.059 -0.219 0.000 0.893 223 L HN 0.385 nan 8.230 nan 0.000 0.432 224 T N -0.915 113.671 114.554 0.053 0.000 2.652 224 T HA -0.239 4.112 4.350 0.001 0.000 0.267 224 T C 1.786 176.508 174.700 0.037 0.000 1.039 224 T CA 1.722 63.851 62.100 0.049 0.000 1.153 224 T CB -0.166 68.717 68.868 0.025 0.000 0.863 224 T HN 0.256 nan 8.240 nan 0.000 0.428 225 E N 1.061 121.285 120.200 0.040 0.000 2.085 225 E HA -0.100 4.251 4.350 0.001 0.000 0.194 225 E C 1.928 178.535 176.600 0.013 0.000 0.994 225 E CA 1.204 57.623 56.400 0.031 0.000 0.801 225 E CB -0.606 29.126 29.700 0.053 0.000 0.743 225 E HN 0.563 nan 8.360 nan 0.000 0.453 226 I N -1.215 119.372 120.570 0.028 0.000 2.394 226 I HA -0.053 4.117 4.170 0.001 0.000 0.251 226 I C 1.612 177.641 176.117 -0.146 0.000 1.136 226 I CA 1.178 62.466 61.300 -0.021 0.000 1.425 226 I CB 0.004 38.041 38.000 0.062 0.000 1.079 226 I HN 0.433 nan 8.210 nan 0.000 0.425 227 G N -0.477 108.241 108.800 -0.136 0.000 2.234 227 G HA2 -0.162 3.799 3.960 0.001 0.000 0.153 227 G HA3 -0.162 3.799 3.960 0.001 0.000 0.153 227 G C 0.055 174.816 174.900 -0.232 0.000 1.013 227 G CA -0.786 44.198 45.100 -0.193 0.000 0.712 227 G HN 0.066 nan 8.290 nan 0.000 0.491 228 F N 2.494 122.420 119.950 -0.039 0.000 2.471 228 F HA 0.456 4.984 4.527 0.001 0.000 0.353 228 F C 1.135 176.912 175.800 -0.039 0.000 1.113 228 F CA -0.227 57.748 58.000 -0.042 0.000 1.262 228 F CB 0.660 39.623 39.000 -0.060 0.000 1.146 228 F HN 0.360 nan 8.300 nan 0.000 0.578 229 N N -0.165 118.632 118.700 0.161 0.000 2.413 229 N HA 0.163 4.904 4.740 0.001 0.000 0.266 229 N C 0.656 176.206 175.510 0.067 0.000 1.238 229 N CA -0.352 52.747 53.050 0.082 0.000 0.972 229 N CB -0.163 38.353 38.487 0.049 0.000 1.210 229 N HN 0.504 nan 8.380 nan 0.000 0.547 230 T N -0.177 114.398 114.554 0.035 0.000 2.684 230 T HA -0.113 4.238 4.350 0.001 0.000 0.267 230 T C 1.669 176.377 174.700 0.013 0.000 1.036 230 T CA 1.301 63.412 62.100 0.018 0.000 1.148 230 T CB -0.264 68.611 68.868 0.013 0.000 0.863 230 T HN 0.408 nan 8.240 nan 0.000 0.436 231 R N 0.696 121.208 120.500 0.019 0.000 2.073 231 R HA -0.077 4.264 4.340 0.001 0.000 0.234 231 R C 2.593 178.898 176.300 0.008 0.000 1.134 231 R CA 1.478 57.586 56.100 0.013 0.000 0.952 231 R CB -0.182 30.129 30.300 0.017 0.000 0.850 231 R HN 0.553 nan 8.270 nan 0.000 0.433 232 E N 0.356 120.574 120.200 0.029 0.000 2.085 232 E HA -0.197 4.154 4.350 0.001 0.000 0.194 232 E C 2.006 178.554 176.600 -0.086 0.000 0.994 232 E CA 1.248 57.656 56.400 0.012 0.000 0.801 232 E CB -0.116 29.673 29.700 0.148 0.000 0.743 232 E HN 0.344 nan 8.360 nan 0.000 0.453 233 I N 0.851 121.376 120.570 -0.075 0.000 2.315 233 I HA -0.228 3.943 4.170 0.001 0.000 0.248 233 I C 2.353 178.415 176.117 -0.092 0.000 1.117 233 I CA 1.007 62.224 61.300 -0.138 0.000 1.404 233 I CB -0.304 37.636 38.000 -0.099 0.000 1.071 233 I HN 0.102 nan 8.210 nan 0.000 0.419 234 T N 0.325 114.851 114.554 -0.046 0.000 2.746 234 T HA -0.152 4.199 4.350 0.001 0.000 0.267 234 T C 1.318 176.004 174.700 -0.024 0.000 1.039 234 T CA 0.721 62.807 62.100 -0.024 0.000 1.142 234 T CB -0.206 68.657 68.868 -0.009 0.000 0.866 234 T HN 0.256 nan 8.240 nan 0.000 0.444 238 A N 0.616 123.450 122.820 0.024 0.000 2.070 238 A HA 0.324 4.644 4.320 0.001 0.000 0.220 238 A C 2.185 179.777 177.584 0.013 0.000 1.159 238 A CA 2.121 54.168 52.037 0.016 0.000 0.656 238 A CB -0.727 18.276 19.000 0.005 0.000 0.800 238 A HN 1.587 nan 8.150 nan 0.000 0.453 239 A N 0.007 122.837 122.820 0.016 0.000 2.019 239 A HA 0.175 4.495 4.320 0.001 0.000 0.219 239 A C 2.366 179.949 177.584 -0.001 0.000 1.164 239 A CA 1.635 53.676 52.037 0.006 0.000 0.644 239 A CB -0.892 18.114 19.000 0.010 0.000 0.805 239 A HN 1.167 nan 8.150 nan 0.000 0.449 240 A N -0.527 122.298 122.820 0.009 0.000 2.159 240 A HA 0.192 4.513 4.320 0.001 0.000 0.222 240 A C 1.620 179.188 177.584 -0.027 0.000 1.163 240 A CA 1.560 53.589 52.037 -0.013 0.000 0.664 240 A CB -1.848 17.157 19.000 0.007 0.000 0.803 240 A HN 1.523 nan 8.150 nan 0.000 0.470 241 L N 0.000 121.214 121.223 -0.015 0.000 2.949 241 L HA 0.000 4.341 4.340 0.001 0.000 0.249 241 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 241 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502