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 2ivq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 5.143 125.717 120.570 0.007 0.000 2.752 2 I HA 0.076 4.249 4.170 0.004 0.000 0.289 2 I C -0.605 175.516 176.117 0.007 0.000 1.197 2 I CA 0.778 62.083 61.300 0.009 0.000 1.432 2 I CB 0.258 38.263 38.000 0.009 0.000 1.359 2 I HN 0.629 nan 8.210 nan 0.000 0.571 3 Q N 6.087 125.891 119.800 0.008 0.000 2.387 3 Q HA 0.552 4.895 4.340 0.004 0.000 0.273 3 Q C -0.972 175.032 176.000 0.006 0.000 1.089 3 Q CA -0.743 55.063 55.803 0.006 0.000 0.824 3 Q CB 2.152 30.894 28.738 0.006 0.000 1.367 3 Q HN 0.747 nan 8.270 nan 0.000 0.443 4 S N 0.586 116.288 115.700 0.003 0.000 2.564 4 S HA 0.597 5.069 4.470 0.004 0.000 0.274 4 S C -0.800 173.799 174.600 -0.001 0.000 1.124 4 S CA -0.855 57.346 58.200 0.001 0.000 0.869 4 S CB 2.337 65.537 63.200 0.001 0.000 1.105 4 S HN 0.371 nan 8.310 nan 0.000 0.472 5 Q N 1.054 120.852 119.800 -0.003 0.000 2.257 5 Q HA 0.506 4.848 4.340 0.004 0.000 0.262 5 Q C 0.569 176.565 176.000 -0.007 0.000 0.997 5 Q CA -0.530 55.270 55.803 -0.005 0.000 0.873 5 Q CB 1.817 30.550 28.738 -0.007 0.000 1.312 5 Q HN 0.928 nan 8.270 nan 0.000 0.450 6 I N -2.007 118.559 120.570 -0.007 0.000 4.227 6 I HA 0.356 4.528 4.170 0.004 0.000 0.334 6 I C 0.059 176.171 176.117 -0.008 0.000 1.341 6 I CA -0.187 61.109 61.300 -0.007 0.000 1.123 6 I CB 0.680 38.676 38.000 -0.006 0.000 1.097 6 I HN 0.240 nan 8.210 nan 0.000 0.399 7 N N 2.121 120.816 118.700 -0.008 0.000 2.504 7 N HA 0.265 5.007 4.740 0.004 0.000 0.280 7 N C 0.876 176.380 175.510 -0.010 0.000 1.052 7 N CA -0.823 52.222 53.050 -0.008 0.000 0.887 7 N CB 1.485 39.968 38.487 -0.006 0.000 1.323 7 N HN 0.278 nan 8.380 nan 0.000 0.509 8 R N 2.715 123.208 120.500 -0.012 0.000 2.200 8 R HA -0.069 4.274 4.340 0.004 0.000 0.234 8 R C 0.162 176.455 176.300 -0.012 0.000 1.127 8 R CA 1.014 57.105 56.100 -0.014 0.000 0.989 8 R CB -0.306 29.984 30.300 -0.017 0.000 0.869 8 R HN 0.356 nan 8.270 nan 0.000 0.459 9 N N 1.018 119.712 118.700 -0.009 0.000 2.381 9 N HA -0.069 4.673 4.740 0.004 0.000 0.182 9 N C 1.590 177.096 175.510 -0.006 0.000 1.025 9 N CA 0.895 53.941 53.050 -0.007 0.000 0.888 9 N CB -0.048 38.435 38.487 -0.006 0.000 0.965 9 N HN 0.255 nan 8.380 nan 0.000 0.438 10 I N 0.994 121.561 120.570 -0.006 0.000 2.163 10 I HA -0.135 4.038 4.170 0.004 0.000 0.240 10 I C 2.013 178.127 176.117 -0.005 0.000 1.081 10 I CA 1.053 62.350 61.300 -0.005 0.000 1.353 10 I CB -0.762 37.235 38.000 -0.004 0.000 1.054 10 I HN 0.080 nan 8.210 nan 0.000 0.407 11 R N 0.558 121.053 120.500 -0.008 0.000 2.235 11 R HA 0.032 4.374 4.340 0.004 0.000 0.213 11 R C 2.205 178.499 176.300 -0.009 0.000 1.059 11 R CA 0.592 56.686 56.100 -0.010 0.000 0.997 11 R CB -0.376 29.914 30.300 -0.017 0.000 0.884 11 R HN 0.415 nan 8.270 nan 0.000 0.462 12 L N 0.328 121.546 121.223 -0.009 0.000 2.131 12 L HA -0.109 4.234 4.340 0.004 0.000 0.206 12 L C 1.669 178.539 176.870 -0.000 0.000 1.087 12 L CA 0.970 55.806 54.840 -0.007 0.000 0.767 12 L CB -0.362 41.692 42.059 -0.009 0.000 0.917 12 L HN 0.009 nan 8.230 nan 0.000 0.441 13 D N 0.329 120.729 120.400 -0.000 0.000 2.123 13 D HA -0.197 4.446 4.640 0.004 0.000 0.196 13 D C 2.060 178.362 176.300 0.004 0.000 0.992 13 D CA 1.083 55.084 54.000 0.002 0.000 0.833 13 D CB -0.160 40.640 40.800 0.001 0.000 0.954 13 D HN 0.100 nan 8.370 nan 0.000 0.455 14 L N 1.080 122.305 121.223 0.003 0.000 2.042 14 L HA -0.125 4.217 4.340 0.004 0.000 0.210 14 L C 2.124 179.001 176.870 0.011 0.000 1.076 14 L CA 1.806 56.650 54.840 0.006 0.000 0.749 14 L CB -0.949 41.112 42.059 0.003 0.000 0.893 14 L HN -0.015 nan 8.230 nan 0.000 0.432 15 A N -0.553 122.274 122.820 0.011 0.000 1.892 15 A HA -0.271 4.052 4.320 0.004 0.000 0.218 15 A C 2.011 179.613 177.584 0.030 0.000 1.188 15 A CA 2.158 54.209 52.037 0.022 0.000 0.631 15 A CB -0.969 18.039 19.000 0.014 0.000 0.822 15 A HN 0.583 nan 8.150 nan 0.000 0.447 16 D N -0.091 120.321 120.400 0.021 0.000 2.144 16 D HA -0.017 4.625 4.640 0.004 0.000 0.200 16 D C 2.216 178.526 176.300 0.016 0.000 0.978 16 D CA 1.382 55.395 54.000 0.021 0.000 0.833 16 D CB -0.481 40.327 40.800 0.014 0.000 0.961 16 D HN 0.458 nan 8.370 nan 0.000 0.470 17 A N 1.067 123.894 122.820 0.012 0.000 1.877 17 A HA -0.145 4.177 4.320 0.004 0.000 0.216 17 A C 2.382 179.971 177.584 0.007 0.000 1.186 17 A CA 0.891 52.932 52.037 0.007 0.000 0.620 17 A CB -0.751 18.252 19.000 0.006 0.000 0.822 17 A HN 0.166 nan 8.150 nan 0.000 0.443 18 I N -0.202 120.377 120.570 0.015 0.000 2.163 18 I HA -0.285 3.887 4.170 0.004 0.000 0.243 18 I C 2.312 178.433 176.117 0.007 0.000 1.085 18 I CA 1.310 62.620 61.300 0.016 0.000 1.347 18 I CB -0.357 37.665 38.000 0.038 0.000 1.044 18 I HN 0.294 nan 8.210 nan 0.000 0.408 19 L N -0.261 120.976 121.223 0.024 0.000 2.141 19 L HA -0.192 4.150 4.340 0.004 0.000 0.209 19 L C 2.506 179.368 176.870 -0.012 0.000 1.094 19 L CA 0.723 55.571 54.840 0.014 0.000 0.763 19 L CB -0.451 41.640 42.059 0.054 0.000 0.908 19 L HN 0.299 nan 8.230 nan 0.000 0.437 20 L N -0.791 120.429 121.223 -0.005 0.000 2.072 20 L HA -0.144 4.198 4.340 0.004 0.000 0.205 20 L C 2.738 179.596 176.870 -0.021 0.000 1.079 20 L CA 1.790 56.623 54.840 -0.010 0.000 0.752 20 L CB -0.392 41.664 42.059 -0.004 0.000 0.906 20 L HN 0.159 nan 8.230 nan 0.000 0.436 21 S N -0.666 115.022 115.700 -0.020 0.000 2.368 21 S HA -0.268 4.204 4.470 0.004 0.000 0.224 21 S C 2.226 176.799 174.600 -0.044 0.000 1.029 21 S CA 1.637 59.822 58.200 -0.026 0.000 0.988 21 S CB -0.372 62.817 63.200 -0.018 0.000 0.838 21 S HN 0.513 nan 8.310 nan 0.000 0.462 22 K N 0.569 120.931 120.400 -0.064 0.000 2.074 22 K HA -0.113 4.209 4.320 0.004 0.000 0.209 22 K C 2.125 178.663 176.600 -0.103 0.000 1.048 22 K CA 1.452 57.671 56.287 -0.114 0.000 0.926 22 K CB -0.565 31.819 32.500 -0.194 0.000 0.713 22 K HN 0.441 nan 8.250 nan 0.000 0.444 23 A N 1.049 123.825 122.820 -0.075 0.000 1.872 23 A HA -0.122 4.200 4.320 0.004 0.000 0.214 23 A C 1.920 179.479 177.584 -0.043 0.000 1.187 23 A CA 1.495 53.498 52.037 -0.057 0.000 0.614 23 A CB -0.349 18.630 19.000 -0.035 0.000 0.826 23 A HN 0.288 nan 8.150 nan 0.000 0.442 24 K N 0.016 120.395 120.400 -0.035 0.000 2.032 24 K HA -0.156 4.167 4.320 0.004 0.000 0.209 24 K C 1.678 178.260 176.600 -0.030 0.000 1.048 24 K CA 1.861 58.132 56.287 -0.027 0.000 0.927 24 K CB -0.178 32.309 32.500 -0.021 0.000 0.712 24 K HN 0.403 nan 8.250 nan 0.000 0.441 25 K N 0.543 120.920 120.400 -0.039 0.000 2.525 25 K HA -0.062 4.260 4.320 0.004 0.000 0.192 25 K C -0.072 176.501 176.600 -0.046 0.000 1.029 25 K CA 0.386 56.649 56.287 -0.039 0.000 1.029 25 K CB 0.144 32.621 32.500 -0.039 0.000 0.814 25 K HN 0.080 nan 8.250 nan 0.000 0.503 26 D N 0.619 120.987 120.400 -0.053 0.000 2.772 26 D HA -0.158 4.484 4.640 0.004 0.000 0.233 26 D C -0.953 175.305 176.300 -0.069 0.000 1.143 26 D CA 0.456 54.423 54.000 -0.055 0.000 0.700 26 D CB -0.735 40.043 40.800 -0.036 0.000 1.076 26 D HN -0.042 nan 8.370 nan 0.000 0.430 27 L N 0.056 121.220 121.223 -0.099 0.000 2.456 27 L HA 0.539 4.882 4.340 0.004 0.000 0.257 27 L C 1.170 177.932 176.870 -0.180 0.000 1.162 27 L CA -0.297 54.472 54.840 -0.119 0.000 0.808 27 L CB 1.262 43.248 42.059 -0.121 0.000 1.136 27 L HN 0.238 nan 8.230 nan 0.000 0.466 28 S N -0.682 114.922 115.700 -0.159 0.000 2.568 28 S HA 0.483 4.955 4.470 0.004 0.000 0.302 28 S C 0.858 175.349 174.600 -0.180 0.000 1.082 28 S CA -0.584 57.519 58.200 -0.162 0.000 1.009 28 S CB 0.608 63.786 63.200 -0.036 0.000 1.069 28 S HN 0.366 nan 8.310 nan 0.000 0.500 29 F N 1.072 121.027 119.950 0.008 0.000 2.216 29 F HA -0.013 4.517 4.527 0.005 0.000 0.300 29 F C 2.803 178.610 175.800 0.011 0.000 1.085 29 F CA 1.298 59.303 58.000 0.008 0.000 1.326 29 F CB -0.528 38.476 39.000 0.006 0.000 1.027 29 F HN 0.804 nan 8.300 nan 0.000 0.497 30 A N 0.592 123.514 122.820 0.170 0.000 1.902 30 A HA -0.233 4.090 4.320 0.004 0.000 0.217 30 A C 2.157 179.781 177.584 0.067 0.000 1.181 30 A CA 1.952 54.051 52.037 0.103 0.000 0.623 30 A CB -0.776 18.269 19.000 0.075 0.000 0.818 30 A HN 0.565 nan 8.150 nan 0.000 0.443 31 E N -0.301 119.923 120.200 0.040 0.000 2.318 31 E HA -0.007 4.345 4.350 0.004 0.000 0.193 31 E C 1.769 178.381 176.600 0.021 0.000 0.998 31 E CA 0.718 57.130 56.400 0.020 0.000 0.859 31 E CB -0.350 29.351 29.700 0.000 0.000 0.812 31 E HN 0.637 nan 8.360 nan 0.000 0.492 32 I N 1.940 122.525 120.570 0.026 0.000 2.252 32 I HA -0.166 4.007 4.170 0.004 0.000 0.245 32 I C 2.636 178.792 176.117 0.065 0.000 1.102 32 I CA 1.182 62.505 61.300 0.038 0.000 1.385 32 I CB -0.262 37.764 38.000 0.043 0.000 1.064 32 I HN 0.156 nan 8.210 nan 0.000 0.414 33 A N -0.409 122.465 122.820 0.090 0.000 2.066 33 A HA -0.124 4.199 4.320 0.004 0.000 0.218 33 A C 0.885 178.507 177.584 0.064 0.000 1.157 33 A CA 0.534 52.625 52.037 0.089 0.000 0.670 33 A CB -0.544 18.519 19.000 0.105 0.000 0.804 33 A HN 0.295 nan 8.150 nan 0.000 0.453 34 D N -0.935 119.495 120.400 0.050 0.000 2.458 34 D HA 0.384 5.027 4.640 0.004 0.000 0.243 34 D C 1.301 177.619 176.300 0.031 0.000 1.146 34 D CA 1.646 55.668 54.000 0.036 0.000 0.877 34 D CB 0.358 41.175 40.800 0.028 0.000 1.176 34 D HN 0.483 nan 8.370 nan 0.000 0.461 35 G N 2.301 111.117 108.800 0.026 0.000 2.179 35 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 35 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 35 G C 1.040 175.955 174.900 0.025 0.000 0.977 35 G CA 0.892 46.004 45.100 0.021 0.000 0.641 35 G HN 0.667 nan 8.290 nan 0.000 0.533 36 T N -2.134 112.441 114.554 0.034 0.000 3.065 36 T HA 0.422 4.774 4.350 0.004 0.000 0.252 36 T C 2.410 177.128 174.700 0.030 0.000 1.099 36 T CA 1.509 63.634 62.100 0.041 0.000 1.063 36 T CB 0.294 69.202 68.868 0.067 0.000 0.948 36 T HN 2.152 nan 8.240 nan 0.000 0.506 37 G N 1.170 109.982 108.800 0.019 0.000 2.155 37 G HA2 -0.201 3.761 3.960 0.004 0.000 0.257 37 G HA3 -0.201 3.761 3.960 0.004 0.000 0.257 37 G C -0.170 174.725 174.900 -0.007 0.000 0.983 37 G CA 0.397 45.498 45.100 0.002 0.000 0.676 37 G HN 0.640 nan 8.290 nan 0.000 0.528 38 L N -0.312 120.923 121.223 0.019 0.000 2.401 38 L HA 0.778 5.120 4.340 0.004 0.000 0.266 38 L C 0.826 177.735 176.870 0.065 0.000 0.991 38 L CA -0.844 54.011 54.840 0.026 0.000 0.818 38 L CB 2.029 44.143 42.059 0.093 0.000 1.321 38 L HN 0.304 nan 8.230 nan 0.000 0.413 39 A N 1.365 124.220 122.820 0.059 0.000 2.561 39 A HA -0.009 4.314 4.320 0.004 0.000 0.234 39 A C 1.245 178.899 177.584 0.117 0.000 1.055 39 A CA 0.345 52.428 52.037 0.076 0.000 0.756 39 A CB 0.187 19.225 19.000 0.063 0.000 0.986 39 A HN 0.990 nan 8.150 nan 0.000 0.505 40 E N 2.039 122.286 120.200 0.078 0.000 2.065 40 E HA -0.273 4.080 4.350 0.004 0.000 0.201 40 E C 2.019 178.644 176.600 0.042 0.000 1.016 40 E CA 1.907 58.350 56.400 0.072 0.000 0.818 40 E CB -0.207 29.527 29.700 0.058 0.000 0.749 40 E HN 0.844 nan 8.360 nan 0.000 0.453 41 A N -0.003 122.834 122.820 0.028 0.000 1.972 41 A HA -0.157 4.166 4.320 0.004 0.000 0.219 41 A C 1.953 179.545 177.584 0.013 0.000 1.169 41 A CA 1.213 53.242 52.037 -0.012 0.000 0.635 41 A CB -0.730 18.265 19.000 -0.008 0.000 0.810 41 A HN 0.511 nan 8.150 nan 0.000 0.446 42 F N 0.393 120.327 119.950 -0.026 0.000 2.128 42 F HA -0.093 4.437 4.527 0.005 0.000 0.295 42 F C 2.209 178.003 175.800 -0.011 0.000 1.100 42 F CA 1.855 59.847 58.000 -0.013 0.000 1.260 42 F CB -0.124 38.874 39.000 -0.003 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 V N -0.391 119.578 119.914 0.092 0.000 2.427 43 V HA -0.261 3.861 4.120 0.004 0.000 0.248 43 V C 2.255 178.315 176.094 -0.056 0.000 1.051 43 V CA 2.244 64.566 62.300 0.037 0.000 1.048 43 V CB -1.175 30.724 31.823 0.127 0.000 0.666 43 V HN 0.393 nan 8.190 nan 0.000 0.456 44 T N 0.705 115.211 114.554 -0.080 0.000 2.746 44 T HA -0.173 4.179 4.350 0.004 0.000 0.267 44 T C 2.114 176.679 174.700 -0.226 0.000 1.039 44 T CA 1.650 63.634 62.100 -0.193 0.000 1.142 44 T CB -0.440 68.166 68.868 -0.436 0.000 0.866 44 T HN 0.570 nan 8.240 nan 0.000 0.444 45 A N 1.545 124.212 122.820 -0.256 0.000 1.908 45 A HA 0.101 4.424 4.320 0.004 0.000 0.218 45 A C 2.666 180.101 177.584 -0.249 0.000 1.181 45 A CA 1.929 53.811 52.037 -0.259 0.000 0.627 45 A CB -1.163 17.658 19.000 -0.297 0.000 0.818 45 A HN 0.517 nan 8.150 nan 0.000 0.445 46 A N -0.146 122.483 122.820 -0.318 0.000 1.877 46 A HA -0.068 4.254 4.320 0.004 0.000 0.216 46 A C 2.160 179.682 177.584 -0.105 0.000 1.186 46 A CA 1.508 53.404 52.037 -0.234 0.000 0.620 46 A CB -0.675 18.172 19.000 -0.254 0.000 0.822 46 A HN 0.486 nan 8.150 nan 0.000 0.443 47 L N -0.755 120.433 121.223 -0.059 0.000 2.043 47 L HA -0.179 4.164 4.340 0.004 0.000 0.212 47 L C 1.824 178.693 176.870 -0.002 0.000 1.075 47 L CA 1.117 55.965 54.840 0.013 0.000 0.752 47 L CB -0.536 41.592 42.059 0.116 0.000 0.891 47 L HN 0.367 nan 8.230 nan 0.000 0.432 48 L N -0.355 120.840 121.223 -0.046 0.000 2.627 48 L HA 0.200 4.543 4.340 0.004 0.000 0.232 48 L C 1.242 178.078 176.870 -0.057 0.000 1.150 48 L CA 0.384 55.196 54.840 -0.046 0.000 0.917 48 L CB -0.375 41.635 42.059 -0.082 0.000 1.104 48 L HN 0.471 nan 8.230 nan 0.000 0.445 49 G N -0.043 108.719 108.800 -0.063 0.000 2.132 49 G HA2 -0.231 3.732 3.960 0.004 0.000 0.234 49 G HA3 -0.231 3.732 3.960 0.004 0.000 0.234 49 G C 0.710 175.567 174.900 -0.072 0.000 0.989 49 G CA -0.003 45.063 45.100 -0.056 0.000 0.676 49 G HN 0.371 nan 8.290 nan 0.000 0.522 50 Q N -0.931 118.805 119.800 -0.107 0.000 2.217 50 Q HA 0.252 4.594 4.340 0.004 0.000 0.217 50 Q C 0.873 176.785 176.000 -0.147 0.000 0.844 50 Q CA 0.685 56.418 55.803 -0.116 0.000 0.957 50 Q CB 0.827 29.492 28.738 -0.121 0.000 1.127 50 Q HN 0.664 nan 8.270 nan 0.000 0.503 51 Q N -0.541 119.139 119.800 -0.200 0.000 2.553 51 Q HA 0.713 5.056 4.340 0.004 0.000 0.293 51 Q C -1.271 174.648 176.000 -0.135 0.000 1.038 51 Q CA -0.699 54.966 55.803 -0.229 0.000 0.777 51 Q CB 2.015 30.354 28.738 -0.664 0.000 1.487 51 Q HN 0.054 nan 8.270 nan 0.000 0.426 52 A N 1.232 124.038 122.820 -0.022 0.000 2.301 52 A HA 0.667 4.990 4.320 0.004 0.000 0.312 52 A C -0.471 177.179 177.584 0.111 0.000 1.182 52 A CA -0.489 51.570 52.037 0.037 0.000 0.826 52 A CB 0.386 19.424 19.000 0.065 0.000 1.134 52 A HN 0.563 nan 8.150 nan 0.000 0.501 53 L N 3.331 124.604 121.223 0.083 0.000 2.326 53 L HA 0.334 4.677 4.340 0.004 0.000 0.278 53 L C -2.017 174.917 176.870 0.107 0.000 1.092 53 L CA -1.868 53.053 54.840 0.136 0.000 0.810 53 L CB 1.389 43.500 42.059 0.087 0.000 1.153 53 L HN 0.474 nan 8.230 nan 0.000 0.439 54 P HA 0.053 nan 4.420 nan 0.000 0.272 54 P C 0.147 177.476 177.300 0.048 0.000 1.223 54 P CA -0.227 62.910 63.100 0.062 0.000 0.784 54 P CB 0.820 32.548 31.700 0.046 0.000 0.923 55 A N 2.013 124.853 122.820 0.033 0.000 1.948 55 A HA -0.241 4.081 4.320 0.004 0.000 0.220 55 A C 1.734 179.334 177.584 0.026 0.000 1.177 55 A CA 2.005 54.058 52.037 0.027 0.000 0.636 55 A CB -1.257 17.755 19.000 0.019 0.000 0.815 55 A HN 0.480 nan 8.150 nan 0.000 0.449 56 D N -0.159 120.255 120.400 0.025 0.000 2.117 56 D HA -0.032 4.611 4.640 0.004 0.000 0.197 56 D C 2.250 178.568 176.300 0.029 0.000 0.987 56 D CA 1.602 55.615 54.000 0.022 0.000 0.829 56 D CB -0.388 40.423 40.800 0.018 0.000 0.961 56 D HN 0.431 nan 8.370 nan 0.000 0.460 57 A N 0.759 123.603 122.820 0.040 0.000 1.929 57 A HA 0.075 4.398 4.320 0.004 0.000 0.216 57 A C 2.271 179.884 177.584 0.049 0.000 1.176 57 A CA 1.849 53.917 52.037 0.052 0.000 0.628 57 A CB -0.629 18.419 19.000 0.080 0.000 0.816 57 A HN 0.213 nan 8.150 nan 0.000 0.444 58 A N 0.047 122.894 122.820 0.045 0.000 1.883 58 A HA -0.190 4.132 4.320 0.004 0.000 0.217 58 A C 2.256 179.856 177.584 0.028 0.000 1.186 58 A CA 1.606 53.665 52.037 0.036 0.000 0.624 58 A CB -0.516 18.503 19.000 0.032 0.000 0.822 58 A HN 0.523 nan 8.150 nan 0.000 0.444 59 R N -1.322 119.193 120.500 0.024 0.000 2.091 59 R HA -0.116 4.226 4.340 0.004 0.000 0.238 59 R C 2.156 178.467 176.300 0.018 0.000 1.136 59 R CA 1.488 57.599 56.100 0.019 0.000 0.959 59 R CB -0.542 29.767 30.300 0.016 0.000 0.856 59 R HN 0.504 nan 8.270 nan 0.000 0.437 60 L N 0.673 121.909 121.223 0.022 0.000 2.017 60 L HA -0.164 4.178 4.340 0.004 0.000 0.208 60 L C 2.413 179.296 176.870 0.022 0.000 1.073 60 L CA 1.454 56.307 54.840 0.021 0.000 0.745 60 L CB -0.316 41.758 42.059 0.025 0.000 0.894 60 L HN 0.084 nan 8.230 nan 0.000 0.432 61 V N -2.654 117.277 119.914 0.028 0.000 2.427 61 V HA -0.023 4.099 4.120 0.004 0.000 0.248 61 V C 2.299 178.404 176.094 0.019 0.000 1.051 61 V CA 1.632 63.948 62.300 0.028 0.000 1.048 61 V CB -1.829 30.019 31.823 0.041 0.000 0.666 61 V HN 0.416 nan 8.190 nan 0.000 0.456 62 G N 0.176 108.987 108.800 0.018 0.000 2.440 62 G HA2 -0.165 3.797 3.960 0.004 0.000 0.218 62 G HA3 -0.165 3.797 3.960 0.004 0.000 0.218 62 G C 1.700 176.604 174.900 0.008 0.000 1.154 62 G CA 1.152 46.260 45.100 0.012 0.000 0.767 62 G HN 0.966 nan 8.290 nan 0.000 0.552 63 A N 0.239 123.064 122.820 0.008 0.000 2.119 63 A HA 0.117 4.439 4.320 0.004 0.000 0.217 63 A C 2.272 179.857 177.584 0.002 0.000 1.153 63 A CA 1.525 53.565 52.037 0.005 0.000 0.692 63 A CB -0.181 18.822 19.000 0.006 0.000 0.799 63 A HN 0.372 nan 8.150 nan 0.000 0.458 64 K N -0.627 119.774 120.400 0.003 0.000 2.116 64 K HA 0.114 4.436 4.320 0.004 0.000 0.203 64 K C 1.002 177.596 176.600 -0.010 0.000 1.052 64 K CA 0.937 57.222 56.287 -0.003 0.000 0.952 64 K CB -0.139 32.360 32.500 -0.002 0.000 0.729 64 K HN 0.452 nan 8.250 nan 0.000 0.446 65 L N 0.845 122.063 121.223 -0.008 0.000 2.667 65 L HA 0.076 4.418 4.340 0.004 0.000 0.232 65 L C -0.663 176.202 176.870 -0.008 0.000 1.138 65 L CA -0.125 54.708 54.840 -0.013 0.000 0.921 65 L CB 0.107 42.160 42.059 -0.010 0.000 1.180 65 L HN 0.116 nan 8.230 nan 0.000 0.487 66 D N 1.019 121.416 120.400 -0.005 0.000 2.723 66 D HA -0.165 4.477 4.640 0.004 0.000 0.236 66 D C -0.203 176.096 176.300 -0.001 0.000 1.138 66 D CA 0.907 54.905 54.000 -0.003 0.000 0.676 66 D CB -1.224 39.573 40.800 -0.005 0.000 1.069 66 D HN 0.225 nan 8.370 nan 0.000 0.430 67 L N 0.416 121.639 121.223 0.001 0.000 2.399 67 L HA 0.330 4.672 4.340 0.004 0.000 0.266 67 L C 1.315 178.187 176.870 0.003 0.000 1.114 67 L CA -0.993 53.849 54.840 0.003 0.000 0.804 67 L CB 0.672 42.734 42.059 0.005 0.000 1.146 67 L HN -0.039 nan 8.230 nan 0.000 0.451 68 D N 0.064 120.465 120.400 0.003 0.000 2.393 68 D HA 0.002 4.645 4.640 0.004 0.000 0.246 68 D C 0.586 176.888 176.300 0.004 0.000 1.275 68 D CA -0.360 53.642 54.000 0.003 0.000 0.979 68 D CB 0.637 41.439 40.800 0.002 0.000 1.101 68 D HN 0.355 nan 8.370 nan 0.000 0.505 69 E N -0.651 119.552 120.200 0.004 0.000 2.158 69 E HA -0.098 4.254 4.350 0.004 0.000 0.191 69 E C 1.271 177.874 176.600 0.005 0.000 0.982 69 E CA 0.693 57.096 56.400 0.005 0.000 0.823 69 E CB -0.183 29.519 29.700 0.004 0.000 0.766 69 E HN 0.463 nan 8.360 nan 0.000 0.468 70 D N 0.300 120.702 120.400 0.004 0.000 2.117 70 D HA -0.064 4.579 4.640 0.004 0.000 0.197 70 D C 1.996 178.298 176.300 0.005 0.000 0.987 70 D CA 0.906 54.908 54.000 0.004 0.000 0.829 70 D CB -0.119 40.683 40.800 0.003 0.000 0.961 70 D HN -0.038 nan 8.370 nan 0.000 0.460 71 S N 0.118 115.821 115.700 0.005 0.000 2.359 71 S HA -0.111 4.361 4.470 0.004 0.000 0.224 71 S C 2.176 176.780 174.600 0.008 0.000 1.035 71 S CA 0.571 58.774 58.200 0.006 0.000 1.018 71 S CB -0.210 62.993 63.200 0.006 0.000 0.876 71 S HN 0.280 nan 8.310 nan 0.000 0.448 72 I N 0.893 121.468 120.570 0.009 0.000 2.264 72 I HA -0.197 3.976 4.170 0.004 0.000 0.248 72 I C 2.295 178.419 176.117 0.012 0.000 1.111 72 I CA 0.858 62.166 61.300 0.012 0.000 1.382 72 I CB -0.278 37.728 38.000 0.011 0.000 1.060 72 I HN 0.231 nan 8.210 nan 0.000 0.418 73 L N 0.591 121.819 121.223 0.010 0.000 2.056 73 L HA -0.164 4.178 4.340 0.004 0.000 0.207 73 L C 2.310 179.186 176.870 0.009 0.000 1.078 73 L CA 1.721 56.567 54.840 0.009 0.000 0.749 73 L CB -0.425 41.639 42.059 0.007 0.000 0.901 73 L HN 0.118 nan 8.230 nan 0.000 0.433 74 L N -1.121 120.106 121.223 0.006 0.000 2.079 74 L HA -0.273 4.070 4.340 0.004 0.000 0.210 74 L C 2.432 179.304 176.870 0.004 0.000 1.081 74 L CA 1.288 56.130 54.840 0.004 0.000 0.752 74 L CB -0.562 41.498 42.059 0.002 0.000 0.896 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 L N -0.828 120.398 121.223 0.007 0.000 2.362 75 L HA -0.204 4.139 4.340 0.004 0.000 0.219 75 L C 2.234 179.112 176.870 0.014 0.000 1.134 75 L CA 0.942 55.786 54.840 0.007 0.000 0.807 75 L CB -0.248 41.819 42.059 0.012 0.000 0.927 75 L HN 0.402 nan 8.230 nan 0.000 0.447 76 Q N -1.299 118.512 119.800 0.018 0.000 2.396 76 Q HA 0.152 4.495 4.340 0.004 0.000 0.209 76 Q C 0.540 176.553 176.000 0.021 0.000 0.906 76 Q CA -0.080 55.739 55.803 0.026 0.000 0.927 76 Q CB 0.399 29.152 28.738 0.025 0.000 1.069 76 Q HN 0.423 nan 8.270 nan 0.000 0.523 77 M N 1.229 120.836 119.600 0.012 0.000 2.245 77 M HA 0.122 4.604 4.480 0.004 0.000 0.344 77 M C -0.031 176.273 176.300 0.008 0.000 1.170 77 M CA 0.193 55.498 55.300 0.009 0.000 1.135 77 M CB 0.628 33.230 32.600 0.004 0.000 1.574 77 M HN 0.095 nan 8.290 nan 0.000 0.452 78 I N 5.756 126.331 120.570 0.009 0.000 2.452 78 I HA 0.119 4.292 4.170 0.004 0.000 0.287 78 I C -1.746 174.369 176.117 -0.002 0.000 1.079 78 I CA -1.616 59.689 61.300 0.009 0.000 1.387 78 I CB 0.394 38.402 38.000 0.012 0.000 1.404 78 I HN 0.335 nan 8.210 nan 0.000 0.522 79 P HA 0.058 nan 4.420 nan 0.000 0.276 79 P C -0.831 176.458 177.300 -0.018 0.000 1.252 79 P CA -0.578 62.510 63.100 -0.019 0.000 0.802 79 P CB 1.294 32.973 31.700 -0.034 0.000 1.035 80 L N 2.991 124.203 121.223 -0.019 0.000 2.334 80 L HA 0.229 4.572 4.340 0.004 0.000 0.286 80 L C 0.516 177.370 176.870 -0.026 0.000 1.108 80 L CA -0.220 54.608 54.840 -0.019 0.000 0.875 80 L CB -0.970 41.079 42.059 -0.016 0.000 1.246 80 L HN 0.394 nan 8.230 nan 0.000 0.439 81 R N 3.183 123.665 120.500 -0.030 0.000 2.582 81 R HA 0.596 4.938 4.340 0.004 0.000 0.271 81 R C 0.150 176.428 176.300 -0.037 0.000 1.078 81 R CA 0.064 56.141 56.100 -0.039 0.000 1.127 81 R CB 0.791 31.064 30.300 -0.045 0.000 1.038 81 R HN 0.833 nan 8.270 nan 0.000 0.500 82 G N 0.491 109.266 108.800 -0.042 0.000 2.258 82 G HA2 -0.102 3.860 3.960 0.004 0.000 0.182 82 G HA3 -0.102 3.860 3.960 0.004 0.000 0.182 82 G C 0.204 175.083 174.900 -0.036 0.000 1.790 82 G CA -0.455 44.623 45.100 -0.037 0.000 1.128 82 G HN 0.847 nan 8.290 nan 0.000 0.606 83 C N 1.046 120.321 119.300 -0.041 0.000 2.539 83 C HA 0.531 4.993 4.460 0.004 0.000 0.268 83 C C 1.306 176.279 174.990 -0.027 0.000 1.395 83 C CA -0.401 58.594 59.018 -0.038 0.000 1.757 83 C CB -1.273 26.437 27.740 -0.049 0.000 1.851 83 C HN 0.560 nan 8.230 nan 0.000 0.545 84 I N 2.479 123.033 120.570 -0.026 0.000 2.395 84 I HA 0.184 4.356 4.170 0.004 0.000 0.289 84 I C 1.286 177.390 176.117 -0.022 0.000 1.023 84 I CA 0.198 61.484 61.300 -0.023 0.000 1.350 84 I CB 0.917 38.899 38.000 -0.029 0.000 1.409 84 I HN 0.149 nan 8.210 nan 0.000 0.507 85 D N 3.670 124.059 120.400 -0.018 0.000 2.084 85 D HA -0.215 4.427 4.640 0.004 0.000 0.194 85 D C 0.640 176.928 176.300 -0.020 0.000 0.990 85 D CA 1.640 55.631 54.000 -0.016 0.000 0.826 85 D CB 0.268 41.062 40.800 -0.011 0.000 0.971 85 D HN 0.568 nan 8.370 nan 0.000 0.453 86 D N -1.474 118.910 120.400 -0.026 0.000 2.772 86 D HA 0.279 4.921 4.640 0.004 0.000 0.326 86 D C 0.096 176.370 176.300 -0.043 0.000 1.207 86 D CA -0.294 53.689 54.000 -0.028 0.000 0.777 86 D CB -0.164 40.622 40.800 -0.023 0.000 1.169 86 D HN 0.180 nan 8.370 nan 0.000 0.506 87 R N -0.339 120.133 120.500 -0.047 0.000 1.680 87 R HA -0.194 4.148 4.340 0.004 0.000 0.092 87 R C -0.023 176.193 176.300 -0.139 0.000 0.930 87 R CA 1.463 57.525 56.100 -0.063 0.000 1.943 87 R CB -1.199 29.076 30.300 -0.043 0.000 0.490 87 R HN 0.291 nan 8.270 nan 0.000 0.707 88 I N 2.783 123.247 120.570 -0.176 0.000 2.339 88 I HA 0.318 4.490 4.170 0.004 0.000 0.290 88 I C -2.091 173.935 176.117 -0.151 0.000 0.994 88 I CA -3.019 58.084 61.300 -0.329 0.000 1.191 88 I CB 0.689 38.519 38.000 -0.283 0.000 1.343 88 I HN -0.035 nan 8.210 nan 0.000 0.458 89 P HA 0.153 nan 4.420 nan 0.000 0.268 89 P C 0.937 178.293 177.300 0.094 0.000 1.205 89 P CA -0.026 63.092 63.100 0.031 0.000 0.771 89 P CB 0.520 32.273 31.700 0.089 0.000 0.858 90 T N -2.260 112.322 114.554 0.046 0.000 3.051 90 T HA 0.023 4.375 4.350 0.004 0.000 0.255 90 T C 0.456 175.175 174.700 0.033 0.000 1.085 90 T CA 0.145 62.254 62.100 0.014 0.000 1.109 90 T CB -0.538 68.324 68.868 -0.008 0.000 0.921 90 T HN 0.330 nan 8.240 nan 0.000 0.488 91 D N 2.836 123.279 120.400 0.071 0.000 2.343 91 D HA 0.257 4.899 4.640 0.004 0.000 0.255 91 D C -1.601 174.775 176.300 0.125 0.000 1.187 91 D CA -2.195 51.852 54.000 0.077 0.000 0.875 91 D CB 1.518 42.364 40.800 0.077 0.000 1.136 91 D HN -0.036 nan 8.370 nan 0.000 0.469 92 P HA -0.150 nan 4.420 nan 0.000 0.217 92 P C 1.056 178.443 177.300 0.146 0.000 1.148 92 P CA 1.165 64.335 63.100 0.116 0.000 0.828 92 P CB 0.178 31.910 31.700 0.054 0.000 0.783 93 T N -1.158 113.472 114.554 0.127 0.000 2.737 93 T HA -0.096 4.256 4.350 0.004 0.000 0.265 93 T C 1.798 176.642 174.700 0.241 0.000 1.038 93 T CA 1.361 63.548 62.100 0.145 0.000 1.144 93 T CB -0.650 68.303 68.868 0.141 0.000 0.866 93 T HN 0.113 nan 8.240 nan 0.000 0.434 94 M N -0.402 119.347 119.600 0.249 0.000 2.200 94 M HA 0.013 4.496 4.480 0.004 0.000 0.265 94 M C 2.180 178.657 176.300 0.294 0.000 1.066 94 M CA 1.332 56.814 55.300 0.304 0.000 1.127 94 M CB -0.381 32.325 32.600 0.176 0.000 1.379 94 M HN 0.233 nan 8.290 nan 0.000 0.420 95 Y N 1.579 121.963 120.300 0.141 0.000 2.224 95 Y HA -0.222 4.327 4.550 -0.003 0.000 0.289 95 Y C 2.231 178.214 175.900 0.138 0.000 1.146 95 Y CA 1.611 59.791 58.100 0.133 0.000 1.182 95 Y CB -0.008 38.495 38.460 0.073 0.000 0.983 95 Y HN -0.016 nan 8.280 nan 0.000 0.524 96 K N -0.068 120.360 120.400 0.047 0.000 2.209 96 K HA -0.168 4.154 4.320 0.004 0.000 0.204 96 K C 1.861 178.279 176.600 -0.305 0.000 1.048 96 K CA 1.444 57.639 56.287 -0.152 0.000 0.940 96 K CB -0.804 31.573 32.500 -0.206 0.000 0.729 96 K HN 0.407 nan 8.250 nan 0.000 0.451 97 F N -0.457 119.485 119.950 -0.013 0.000 2.134 97 F HA -0.213 4.315 4.527 0.001 0.000 0.299 97 F C 2.454 178.219 175.800 -0.058 0.000 1.097 97 F CA 1.068 59.057 58.000 -0.018 0.000 1.264 97 F CB -0.707 38.299 39.000 0.010 0.000 1.001 97 F HN 0.042 nan 8.300 nan 0.000 0.479 98 Y N 1.076 121.314 120.300 -0.102 0.000 2.181 98 Y HA -0.226 4.328 4.550 0.007 0.000 0.288 98 Y C 2.462 178.174 175.900 -0.314 0.000 1.146 98 Y CA 1.871 59.828 58.100 -0.240 0.000 1.164 98 Y CB -0.531 37.699 38.460 -0.384 0.000 0.982 98 Y HN 0.156 nan 8.280 nan 0.000 0.515 99 E N -0.130 119.805 120.200 -0.442 0.000 2.110 99 E HA -0.255 4.097 4.350 0.004 0.000 0.193 99 E C 2.058 178.548 176.600 -0.183 0.000 0.988 99 E CA 1.617 57.837 56.400 -0.301 0.000 0.804 99 E CB -0.210 29.434 29.700 -0.094 0.000 0.745 99 E HN 0.578 nan 8.360 nan 0.000 0.458 100 M N 0.282 119.816 119.600 -0.111 0.000 2.149 100 M HA -0.202 4.280 4.480 0.004 0.000 0.261 100 M C 2.212 178.513 176.300 0.001 0.000 1.064 100 M CA 1.282 56.595 55.300 0.021 0.000 1.102 100 M CB -0.158 32.476 32.600 0.056 0.000 1.369 100 M HN 0.207 nan 8.290 nan 0.000 0.408 101 L N -0.657 120.481 121.223 -0.142 0.000 2.072 101 L HA -0.180 4.162 4.340 0.004 0.000 0.205 101 L C 2.691 179.418 176.870 -0.238 0.000 1.079 101 L CA 0.987 55.717 54.840 -0.182 0.000 0.752 101 L CB -0.854 41.047 42.059 -0.264 0.000 0.906 101 L HN 0.363 nan 8.230 nan 0.000 0.436 102 Q N -0.233 119.348 119.800 -0.366 0.000 2.170 102 Q HA -0.131 4.211 4.340 0.004 0.000 0.203 102 Q C 2.260 178.151 176.000 -0.181 0.000 0.976 102 Q CA 1.322 56.961 55.803 -0.274 0.000 0.858 102 Q CB -0.086 28.498 28.738 -0.256 0.000 0.907 102 Q HN 0.422 nan 8.270 nan 0.000 0.433 103 V N -1.513 118.286 119.914 -0.190 0.000 2.492 103 V HA -0.120 4.003 4.120 0.004 0.000 0.241 103 V C 1.108 176.976 176.094 -0.378 0.000 1.041 103 V CA 1.206 63.324 62.300 -0.302 0.000 1.057 103 V CB -0.344 31.240 31.823 -0.397 0.000 0.711 103 V HN 0.234 nan 8.190 nan 0.000 0.468 104 Y N 0.523 120.783 120.300 -0.067 0.000 2.531 104 Y HA 0.416 4.968 4.550 0.004 0.000 0.249 104 Y C 2.164 178.034 175.900 -0.049 0.000 1.168 104 Y CA 0.296 58.368 58.100 -0.046 0.000 1.226 104 Y CB 0.190 38.629 38.460 -0.035 0.000 1.177 104 Y HN 0.200 nan 8.280 nan 0.000 0.527 105 G N 0.305 109.128 108.800 0.037 0.000 2.418 105 G HA2 -0.294 3.669 3.960 0.004 0.000 0.217 105 G HA3 -0.294 3.669 3.960 0.004 0.000 0.217 105 G C 1.763 176.671 174.900 0.012 0.000 1.158 105 G CA 1.823 46.927 45.100 0.007 0.000 0.771 105 G HN 0.422 nan 8.290 nan 0.000 0.545 106 T N -2.044 112.515 114.554 0.009 0.000 2.985 106 T HA -0.023 4.330 4.350 0.004 0.000 0.266 106 T C 2.296 177.017 174.700 0.036 0.000 1.076 106 T CA 1.760 63.871 62.100 0.018 0.000 1.135 106 T CB -0.402 68.472 68.868 0.011 0.000 0.890 106 T HN 0.136 nan 8.240 nan 0.000 0.480 107 T N 2.349 116.940 114.554 0.061 0.000 2.737 107 T HA 0.164 4.517 4.350 0.004 0.000 0.265 107 T C 1.877 176.615 174.700 0.063 0.000 1.038 107 T CA 0.916 63.069 62.100 0.089 0.000 1.144 107 T CB -0.469 68.508 68.868 0.183 0.000 0.866 107 T HN 0.256 nan 8.240 nan 0.000 0.434 108 L N 0.825 122.082 121.223 0.057 0.000 2.046 108 L HA -0.127 4.215 4.340 0.004 0.000 0.208 108 L C 2.689 179.532 176.870 -0.046 0.000 1.077 108 L CA 1.448 56.296 54.840 0.012 0.000 0.747 108 L CB -0.459 41.607 42.059 0.012 0.000 0.896 108 L HN 0.227 nan 8.230 nan 0.000 0.432 109 K N 0.334 120.698 120.400 -0.060 0.000 2.001 109 K HA -0.266 4.056 4.320 0.004 0.000 0.214 109 K C 2.130 178.622 176.600 -0.180 0.000 1.050 109 K CA 1.775 57.967 56.287 -0.159 0.000 0.934 109 K CB -0.233 32.245 32.500 -0.035 0.000 0.718 109 K HN 0.268 nan 8.250 nan 0.000 0.443 110 A N 1.213 124.032 122.820 -0.003 0.000 1.917 110 A HA -0.165 4.158 4.320 0.004 0.000 0.219 110 A C 2.173 179.787 177.584 0.051 0.000 1.182 110 A CA 1.670 53.749 52.037 0.069 0.000 0.633 110 A CB -0.621 18.420 19.000 0.068 0.000 0.819 110 A HN 0.392 nan 8.150 nan 0.000 0.448 111 L N -0.813 120.424 121.223 0.024 0.000 2.209 111 L HA -0.073 4.269 4.340 0.004 0.000 0.207 111 L C 2.434 179.345 176.870 0.068 0.000 1.094 111 L CA 0.508 55.373 54.840 0.041 0.000 0.790 111 L CB -0.356 41.728 42.059 0.041 0.000 0.932 111 L HN 0.242 nan 8.230 nan 0.000 0.447 112 V N -0.665 119.257 119.914 0.013 0.000 2.358 112 V HA -0.280 3.843 4.120 0.004 0.000 0.246 112 V C 2.526 178.685 176.094 0.107 0.000 1.047 112 V CA 1.574 63.917 62.300 0.072 0.000 1.035 112 V CB -0.765 30.976 31.823 -0.137 0.000 0.658 112 V HN 0.443 nan 8.190 nan 0.000 0.452 113 H N 0.018 119.159 119.070 0.119 0.000 2.353 113 H HA -0.144 4.414 4.556 0.003 0.000 0.300 113 H C 2.335 177.695 175.328 0.053 0.000 1.090 113 H CA 1.865 57.970 56.048 0.095 0.000 1.327 113 H CB -0.188 29.620 29.762 0.078 0.000 1.383 113 H HN 0.572 nan 8.280 nan 0.000 0.508 114 E N 1.115 121.403 120.200 0.147 0.000 2.051 114 E HA -0.149 4.204 4.350 0.004 0.000 0.192 114 E C 1.759 178.343 176.600 -0.027 0.000 0.991 114 E CA 1.237 57.670 56.400 0.055 0.000 0.799 114 E CB 0.206 29.927 29.700 0.035 0.000 0.748 114 E HN 0.372 nan 8.360 nan 0.000 0.449 115 K N -1.271 119.089 120.400 -0.066 0.000 2.211 115 K HA 0.020 4.342 4.320 0.004 0.000 0.201 115 K C 1.518 177.765 176.600 -0.588 0.000 1.052 115 K CA 0.829 56.926 56.287 -0.317 0.000 0.973 115 K CB 0.204 32.471 32.500 -0.388 0.000 0.766 115 K HN 0.142 nan 8.250 nan 0.000 0.466 116 F N -0.423 119.359 119.950 -0.280 0.000 2.537 116 F HA 0.282 4.812 4.527 0.005 0.000 0.277 116 F C 1.151 176.677 175.800 -0.457 0.000 1.013 116 F CA 0.272 57.896 58.000 -0.627 0.000 1.332 116 F CB 0.854 39.106 39.000 -1.246 0.000 1.108 116 F HN 0.095 nan 8.300 nan 0.000 0.679 117 G N 0.031 108.859 108.800 0.047 0.000 2.331 117 G HA2 -0.036 3.927 3.960 0.004 0.000 0.402 117 G HA3 -0.036 3.927 3.960 0.004 0.000 0.402 117 G C -1.922 173.237 174.900 0.432 0.000 1.275 117 G CA -0.950 44.288 45.100 0.231 0.000 1.003 117 G HN -0.012 nan 8.290 nan 0.000 0.500 118 D N 0.834 121.415 120.400 0.302 0.000 2.358 118 D HA 0.580 5.223 4.640 0.004 0.000 0.258 118 D C 0.777 177.259 176.300 0.303 0.000 1.223 118 D CA 2.074 56.189 54.000 0.191 0.000 0.886 118 D CB 0.408 41.228 40.800 0.033 0.000 1.120 118 D HN 1.631 nan 8.370 nan 0.000 0.482 119 G N 2.235 111.257 108.800 0.369 0.000 2.368 119 G HA2 0.307 4.269 3.960 0.004 0.000 0.269 119 G HA3 0.307 4.269 3.960 0.004 0.000 0.269 119 G C -1.165 173.881 174.900 0.243 0.000 1.291 119 G CA -0.214 45.015 45.100 0.216 0.000 0.903 119 G HN 0.737 nan 8.290 nan 0.000 0.483 120 I N -2.345 118.279 120.570 0.090 0.000 2.994 120 I HA 0.763 4.935 4.170 0.004 0.000 0.306 120 I C -1.018 175.110 176.117 0.018 0.000 1.195 120 I CA -1.528 59.802 61.300 0.050 0.000 1.001 120 I CB 2.181 40.184 38.000 0.005 0.000 1.244 120 I HN 0.378 nan 8.210 nan 0.000 0.437 121 I N 2.966 123.522 120.570 -0.024 0.000 2.352 121 I HA 0.189 4.361 4.170 0.004 0.000 0.290 121 I C 0.908 177.006 176.117 -0.031 0.000 1.036 121 I CA 0.134 61.405 61.300 -0.049 0.000 1.336 121 I CB 0.854 38.801 38.000 -0.089 0.000 1.407 121 I HN 0.729 nan 8.210 nan 0.000 0.497 122 S N 4.668 120.361 115.700 -0.012 0.000 2.552 122 S HA 0.213 4.685 4.470 0.004 0.000 0.289 122 S C 1.057 175.638 174.600 -0.032 0.000 1.304 122 S CA 0.045 58.238 58.200 -0.012 0.000 1.063 122 S CB 0.552 63.762 63.200 0.017 0.000 0.848 122 S HN 0.746 nan 8.310 nan 0.000 0.499 123 A N 5.200 127.922 122.820 -0.164 0.000 2.345 123 A HA 0.306 4.628 4.320 0.004 0.000 0.225 123 A C 1.212 178.644 177.584 -0.252 0.000 1.243 123 A CA -0.121 51.647 52.037 -0.449 0.000 0.875 123 A CB -0.140 18.617 19.000 -0.406 0.000 0.929 123 A HN 0.774 nan 8.150 nan 0.000 0.502 124 I N -1.216 119.337 120.570 -0.028 0.000 3.570 124 I HA 0.096 4.269 4.170 0.004 0.000 0.270 124 I C 0.308 176.491 176.117 0.110 0.000 1.162 124 I CA 0.489 61.811 61.300 0.036 0.000 1.413 124 I CB -0.804 37.198 38.000 0.004 0.000 1.437 124 I HN 0.290 nan 8.210 nan 0.000 0.457 125 N N 2.283 121.043 118.700 0.100 0.000 2.807 125 N HA 0.124 4.867 4.740 0.004 0.000 0.259 125 N C -1.397 174.225 175.510 0.188 0.000 1.149 125 N CA 0.024 53.137 53.050 0.104 0.000 1.042 125 N CB -0.364 38.155 38.487 0.053 0.000 1.367 125 N HN 0.093 nan 8.380 nan 0.000 0.516 126 F N 2.155 122.102 119.950 -0.006 0.000 2.650 126 F HA 0.420 4.951 4.527 0.007 0.000 0.310 126 F C -1.568 174.234 175.800 0.004 0.000 1.112 126 F CA -0.906 57.091 58.000 -0.006 0.000 0.986 126 F CB 1.110 40.105 39.000 -0.009 0.000 1.285 126 F HN 0.227 nan 8.300 nan 0.000 0.440 127 K N 5.829 125.822 120.400 -0.677 0.000 2.444 127 K HA 0.892 5.214 4.320 0.004 0.000 0.252 127 K C -1.997 174.030 176.600 -0.955 0.000 0.993 127 K CA -1.021 54.898 56.287 -0.614 0.000 0.847 127 K CB 2.996 35.345 32.500 -0.252 0.000 1.340 127 K HN 0.889 nan 8.250 nan 0.000 0.446 128 L N -1.157 119.792 121.223 -0.456 0.000 2.424 128 L HA 0.682 5.024 4.340 0.004 0.000 0.258 128 L C -1.994 174.802 176.870 -0.123 0.000 0.995 128 L CA -0.622 54.044 54.840 -0.290 0.000 0.821 128 L CB 2.536 44.499 42.059 -0.161 0.000 1.383 128 L HN 1.001 nan 8.230 nan 0.000 0.410 129 D N 1.250 121.593 120.400 -0.095 0.000 2.602 129 D HA 0.541 5.184 4.640 0.004 0.000 0.236 129 D C -1.548 174.734 176.300 -0.030 0.000 1.209 129 D CA -0.480 53.490 54.000 -0.051 0.000 0.831 129 D CB 2.752 43.525 40.800 -0.045 0.000 1.478 129 D HN 0.488 nan 8.370 nan 0.000 0.438 130 V N 0.865 120.772 119.914 -0.012 0.000 2.483 130 V HA 0.447 4.569 4.120 0.004 0.000 0.297 130 V C -0.320 175.784 176.094 0.017 0.000 1.027 130 V CA -0.722 61.584 62.300 0.010 0.000 0.855 130 V CB 1.635 33.465 31.823 0.012 0.000 0.995 130 V HN 0.429 nan 8.190 nan 0.000 0.424 131 K N 3.050 123.464 120.400 0.023 0.000 2.324 131 K HA 0.520 4.843 4.320 0.004 0.000 0.253 131 K C -0.711 175.907 176.600 0.029 0.000 0.932 131 K CA -0.861 55.439 56.287 0.021 0.000 0.799 131 K CB 2.894 35.401 32.500 0.013 0.000 1.154 131 K HN 0.642 nan 8.250 nan 0.000 0.425 132 K N 1.705 122.122 120.400 0.028 0.000 2.201 132 K HA 0.412 4.735 4.320 0.004 0.000 0.278 132 K C -0.534 176.079 176.600 0.021 0.000 1.027 132 K CA -0.575 55.729 56.287 0.028 0.000 0.909 132 K CB 0.850 33.368 32.500 0.030 0.000 1.062 132 K HN 0.428 nan 8.250 nan 0.000 0.465 133 V N 0.540 120.466 119.914 0.019 0.000 3.012 133 V HA 0.728 4.850 4.120 0.004 0.000 0.307 133 V C -0.457 175.645 176.094 0.014 0.000 1.166 133 V CA -1.164 61.145 62.300 0.014 0.000 0.974 133 V CB 1.292 33.122 31.823 0.011 0.000 1.040 133 V HN 0.912 nan 8.190 nan 0.000 0.428 134 A N 2.139 124.966 122.820 0.011 0.000 2.531 134 A HA 0.397 4.719 4.320 0.004 0.000 0.236 134 A C 0.139 177.729 177.584 0.009 0.000 1.062 134 A CA 0.438 52.481 52.037 0.010 0.000 0.760 134 A CB 0.018 19.023 19.000 0.009 0.000 0.995 134 A HN 1.087 nan 8.150 nan 0.000 0.501 135 D N 2.088 122.493 120.400 0.009 0.000 2.249 135 D HA 0.350 4.992 4.640 0.004 0.000 0.246 135 D C -1.689 174.615 176.300 0.006 0.000 1.114 135 D CA -1.896 52.108 54.000 0.007 0.000 0.854 135 D CB 1.396 42.200 40.800 0.008 0.000 1.132 135 D HN 0.129 nan 8.370 nan 0.000 0.461 136 P HA -0.105 nan 4.420 nan 0.000 0.218 136 P C 0.431 177.734 177.300 0.005 0.000 1.146 136 P CA 1.036 64.139 63.100 0.004 0.000 0.813 136 P CB 0.321 32.023 31.700 0.003 0.000 0.778 137 E N -1.066 119.137 120.200 0.005 0.000 2.502 137 E HA 0.280 4.632 4.350 0.004 0.000 0.194 137 E C 0.509 177.112 176.600 0.006 0.000 1.062 137 E CA 0.065 56.468 56.400 0.005 0.000 0.867 137 E CB -0.185 29.518 29.700 0.005 0.000 0.888 137 E HN 0.143 nan 8.360 nan 0.000 0.510 138 G N -0.517 108.286 108.800 0.006 0.000 2.784 138 G HA2 0.253 4.216 3.960 0.004 0.000 0.686 138 G HA3 0.253 4.216 3.960 0.004 0.000 0.686 138 G C 0.156 175.061 174.900 0.008 0.000 1.156 138 G CA -0.661 44.444 45.100 0.007 0.000 0.757 138 G HN 0.586 nan 8.290 nan 0.000 0.642 139 G N 0.637 109.443 108.800 0.009 0.000 2.582 139 G HA2 0.373 4.335 3.960 0.004 0.000 0.222 139 G HA3 0.373 4.335 3.960 0.004 0.000 0.222 139 G C -0.444 174.463 174.900 0.011 0.000 1.311 139 G CA 0.415 45.521 45.100 0.010 0.000 0.915 139 G HN 1.519 nan 8.290 nan 0.000 0.528 140 E N -0.160 120.049 120.200 0.014 0.000 2.256 140 E HA 0.653 5.005 4.350 0.004 0.000 0.267 140 E C -0.005 176.605 176.600 0.017 0.000 0.892 140 E CA -0.864 55.546 56.400 0.016 0.000 0.775 140 E CB 1.923 31.634 29.700 0.020 0.000 1.207 140 E HN 0.578 nan 8.360 nan 0.000 0.420 141 R N 0.784 121.294 120.500 0.017 0.000 2.778 141 R HA 0.726 5.068 4.340 0.004 0.000 0.277 141 R C -0.905 175.411 176.300 0.027 0.000 0.977 141 R CA -1.024 55.087 56.100 0.018 0.000 0.950 141 R CB 1.829 32.137 30.300 0.013 0.000 1.165 141 R HN 0.487 nan 8.270 nan 0.000 0.474 142 A N 1.792 124.634 122.820 0.035 0.000 2.301 142 A HA 0.512 4.835 4.320 0.004 0.000 0.312 142 A C -0.411 177.203 177.584 0.050 0.000 1.182 142 A CA -0.609 51.460 52.037 0.053 0.000 0.826 142 A CB 1.073 20.125 19.000 0.086 0.000 1.134 142 A HN 0.413 nan 8.150 nan 0.000 0.501 143 V N 4.101 124.042 119.914 0.045 0.000 2.304 143 V HA 0.282 4.404 4.120 0.004 0.000 0.278 143 V C -0.803 175.316 176.094 0.043 0.000 1.018 143 V CA -0.152 62.169 62.300 0.036 0.000 0.814 143 V CB 0.487 32.320 31.823 0.017 0.000 1.021 143 V HN 0.682 nan 8.190 nan 0.000 0.440 144 I N 3.960 124.569 120.570 0.065 0.000 2.331 144 I HA 0.467 4.639 4.170 0.004 0.000 0.292 144 I C 0.601 176.735 176.117 0.029 0.000 0.998 144 I CA 0.413 61.750 61.300 0.060 0.000 1.267 144 I CB 1.795 39.870 38.000 0.126 0.000 1.386 144 I HN 0.488 nan 8.210 nan 0.000 0.476 145 T N 7.399 121.948 114.554 -0.010 0.000 2.786 145 T HA 0.619 4.972 4.350 0.004 0.000 0.283 145 T C -0.263 174.384 174.700 -0.088 0.000 0.992 145 T CA -0.479 61.599 62.100 -0.037 0.000 0.954 145 T CB 0.583 69.420 68.868 -0.053 0.000 0.934 145 T HN 0.232 nan 8.240 nan 0.000 0.440 146 L N 3.617 124.808 121.223 -0.054 0.000 2.280 146 L HA 0.533 4.876 4.340 0.004 0.000 0.287 146 L C -0.219 176.577 176.870 -0.124 0.000 1.023 146 L CA -0.772 54.029 54.840 -0.066 0.000 0.819 146 L CB 1.019 43.213 42.059 0.225 0.000 1.212 146 L HN 0.518 nan 8.230 nan 0.000 0.420 147 D N 3.121 123.287 120.400 -0.390 0.000 2.454 147 D HA 0.548 5.190 4.640 0.004 0.000 0.247 147 D C -0.375 175.826 176.300 -0.165 0.000 1.129 147 D CA -0.145 53.724 54.000 -0.220 0.000 0.877 147 D CB 1.764 42.429 40.800 -0.226 0.000 1.082 147 D HN 0.585 nan 8.370 nan 0.000 0.537 148 G N 1.948 110.766 108.800 0.029 0.000 2.519 148 G HA2 0.444 4.406 3.960 0.004 0.000 0.307 148 G HA3 0.444 4.406 3.960 0.004 0.000 0.307 148 G C -0.753 174.181 174.900 0.056 0.000 1.266 148 G CA -0.826 44.357 45.100 0.138 0.000 0.970 148 G HN 0.273 nan 8.290 nan 0.000 0.481 149 K N 0.331 120.769 120.400 0.064 0.000 2.368 149 K HA 0.242 4.564 4.320 0.004 0.000 0.282 149 K C -0.688 175.934 176.600 0.037 0.000 1.035 149 K CA -0.569 55.749 56.287 0.051 0.000 0.973 149 K CB 0.252 32.775 32.500 0.039 0.000 0.957 149 K HN 0.420 nan 8.250 nan 0.000 0.474 150 Y N 5.696 125.947 120.300 -0.080 0.000 2.496 150 Y HA 0.240 4.792 4.550 0.003 0.000 0.334 150 Y C -0.939 174.953 175.900 -0.012 0.000 1.080 150 Y CA -0.298 57.737 58.100 -0.108 0.000 1.355 150 Y CB 0.180 38.600 38.460 -0.067 0.000 1.193 150 Y HN 0.440 nan 8.280 nan 0.000 0.523 151 L N 10.242 131.118 121.223 -0.579 0.000 2.295 151 L HA 0.428 4.771 4.340 0.004 0.000 0.281 151 L C -2.320 174.111 176.870 -0.732 0.000 1.018 151 L CA -2.191 52.343 54.840 -0.510 0.000 0.841 151 L CB 1.163 43.086 42.059 -0.226 0.000 1.218 151 L HN 0.533 nan 8.230 nan 0.000 0.424 152 P HA 0.115 nan 4.420 nan 0.000 0.275 152 P C -0.353 176.865 177.300 -0.135 0.000 1.228 152 P CA -0.284 62.562 63.100 -0.424 0.000 0.786 152 P CB 0.834 32.433 31.700 -0.168 0.000 0.927 153 T N 3.513 118.058 114.554 -0.015 0.000 2.727 153 T HA 0.189 4.542 4.350 0.004 0.000 0.295 153 T C 0.206 174.938 174.700 0.054 0.000 0.915 153 T CA -0.008 62.111 62.100 0.032 0.000 1.066 153 T CB -0.231 68.672 68.868 0.058 0.000 0.891 153 T HN 0.220 nan 8.240 nan 0.000 0.516 154 K N 4.393 124.830 120.400 0.061 0.000 2.235 154 K HA 0.469 4.791 4.320 0.004 0.000 0.266 154 K C -2.197 174.483 176.600 0.134 0.000 0.980 154 K CA -1.718 54.616 56.287 0.079 0.000 0.849 154 K CB 0.955 33.491 32.500 0.061 0.000 1.098 154 K HN 0.331 nan 8.250 nan 0.000 0.445 155 P HA 0.087 nan 4.420 nan 0.000 0.270 155 P C -0.982 176.407 177.300 0.148 0.000 1.223 155 P CA -0.236 62.901 63.100 0.061 0.000 0.785 155 P CB 0.312 31.999 31.700 -0.022 0.000 0.923 156 F N 0.000 119.950 119.950 -0.000 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574