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 2iuo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV 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 0.007 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 0.004 0.000 1.302 2 I N 4.749 125.323 120.570 0.008 0.000 2.815 2 I HA 0.135 4.308 4.170 0.004 0.000 0.291 2 I C -0.649 175.472 176.117 0.008 0.000 1.209 2 I CA 0.717 62.023 61.300 0.010 0.000 1.431 2 I CB 0.277 38.283 38.000 0.010 0.000 1.351 2 I HN 0.614 nan 8.210 nan 0.000 0.585 3 Q N 6.121 125.927 119.800 0.009 0.000 2.372 3 Q HA 0.498 4.841 4.340 0.004 0.000 0.273 3 Q C -1.072 174.931 176.000 0.006 0.000 1.078 3 Q CA -0.737 55.070 55.803 0.006 0.000 0.806 3 Q CB 2.150 30.892 28.738 0.006 0.000 1.332 3 Q HN 0.769 nan 8.270 nan 0.000 0.435 4 S N 0.848 116.550 115.700 0.003 0.000 2.627 4 S HA 0.667 5.139 4.470 0.004 0.000 0.283 4 S C -0.626 173.974 174.600 -0.001 0.000 1.127 4 S CA -0.850 57.351 58.200 0.001 0.000 0.863 4 S CB 2.452 65.653 63.200 0.001 0.000 1.121 4 S HN 0.363 nan 8.310 nan 0.000 0.479 5 Q N 0.704 120.502 119.800 -0.004 0.000 2.257 5 Q HA 0.525 4.867 4.340 0.004 0.000 0.262 5 Q C 0.447 176.443 176.000 -0.006 0.000 0.997 5 Q CA -0.566 55.234 55.803 -0.005 0.000 0.873 5 Q CB 1.819 30.552 28.738 -0.008 0.000 1.312 5 Q HN 0.926 nan 8.270 nan 0.000 0.450 6 I N -2.078 118.488 120.570 -0.006 0.000 4.327 6 I HA 0.375 4.547 4.170 0.004 0.000 0.331 6 I C 0.113 176.226 176.117 -0.007 0.000 1.348 6 I CA -0.205 61.091 61.300 -0.007 0.000 1.152 6 I CB 0.710 38.707 38.000 -0.005 0.000 1.151 6 I HN 0.233 nan 8.210 nan 0.000 0.410 7 N N 2.315 121.010 118.700 -0.008 0.000 2.531 7 N HA 0.261 5.004 4.740 0.004 0.000 0.268 7 N C 0.930 176.434 175.510 -0.009 0.000 1.023 7 N CA -0.799 52.247 53.050 -0.008 0.000 0.896 7 N CB 1.375 39.859 38.487 -0.006 0.000 1.233 7 N HN 0.291 nan 8.380 nan 0.000 0.512 8 R N 2.770 123.263 120.500 -0.011 0.000 2.200 8 R HA -0.076 4.266 4.340 0.004 0.000 0.234 8 R C 0.202 176.495 176.300 -0.012 0.000 1.127 8 R CA 1.017 57.109 56.100 -0.014 0.000 0.989 8 R CB -0.301 29.989 30.300 -0.017 0.000 0.869 8 R HN 0.368 nan 8.270 nan 0.000 0.459 9 N N 1.186 119.881 118.700 -0.009 0.000 2.309 9 N HA -0.086 4.657 4.740 0.004 0.000 0.182 9 N C 1.681 177.188 175.510 -0.006 0.000 1.018 9 N CA 0.981 54.027 53.050 -0.007 0.000 0.876 9 N CB -0.090 38.394 38.487 -0.005 0.000 0.972 9 N HN 0.238 nan 8.380 nan 0.000 0.434 10 I N 1.387 121.953 120.570 -0.006 0.000 2.099 10 I HA -0.215 3.958 4.170 0.004 0.000 0.239 10 I C 2.194 178.308 176.117 -0.005 0.000 1.066 10 I CA 1.238 62.535 61.300 -0.005 0.000 1.324 10 I CB -0.784 37.214 38.000 -0.004 0.000 1.037 10 I HN 0.115 nan 8.210 nan 0.000 0.401 11 R N 0.479 120.974 120.500 -0.008 0.000 2.115 11 R HA -0.022 4.321 4.340 0.004 0.000 0.230 11 R C 2.300 178.594 176.300 -0.010 0.000 1.111 11 R CA 0.780 56.874 56.100 -0.011 0.000 0.976 11 R CB -0.571 29.719 30.300 -0.017 0.000 0.870 11 R HN 0.415 nan 8.270 nan 0.000 0.445 12 L N 0.570 121.788 121.223 -0.010 0.000 2.056 12 L HA -0.168 4.174 4.340 0.004 0.000 0.207 12 L C 1.815 178.685 176.870 -0.000 0.000 1.078 12 L CA 1.148 55.983 54.840 -0.007 0.000 0.749 12 L CB -0.476 41.578 42.059 -0.008 0.000 0.901 12 L HN 0.038 nan 8.230 nan 0.000 0.433 13 D N 0.235 120.635 120.400 -0.000 0.000 2.123 13 D HA -0.200 4.443 4.640 0.004 0.000 0.196 13 D C 2.047 178.350 176.300 0.005 0.000 0.992 13 D CA 1.113 55.115 54.000 0.002 0.000 0.833 13 D CB -0.209 40.592 40.800 0.001 0.000 0.954 13 D HN 0.121 nan 8.370 nan 0.000 0.455 14 L N 0.927 122.152 121.223 0.003 0.000 2.042 14 L HA -0.101 4.241 4.340 0.004 0.000 0.210 14 L C 2.058 178.935 176.870 0.012 0.000 1.076 14 L CA 1.890 56.734 54.840 0.006 0.000 0.749 14 L CB -0.912 41.149 42.059 0.003 0.000 0.893 14 L HN -0.016 nan 8.230 nan 0.000 0.432 15 A N -0.700 122.127 122.820 0.012 0.000 1.902 15 A HA -0.215 4.107 4.320 0.004 0.000 0.217 15 A C 1.978 179.581 177.584 0.031 0.000 1.181 15 A CA 1.863 53.915 52.037 0.023 0.000 0.623 15 A CB -0.825 18.184 19.000 0.015 0.000 0.818 15 A HN 0.574 nan 8.150 nan 0.000 0.443 16 D N 0.204 120.617 120.400 0.022 0.000 2.144 16 D HA -0.051 4.591 4.640 0.004 0.000 0.199 16 D C 2.233 178.544 176.300 0.018 0.000 0.984 16 D CA 1.443 55.456 54.000 0.022 0.000 0.834 16 D CB -0.484 40.325 40.800 0.015 0.000 0.955 16 D HN 0.439 nan 8.370 nan 0.000 0.465 17 A N 1.149 123.978 122.820 0.014 0.000 1.877 17 A HA -0.154 4.169 4.320 0.004 0.000 0.216 17 A C 2.405 179.994 177.584 0.010 0.000 1.186 17 A CA 0.936 52.978 52.037 0.009 0.000 0.620 17 A CB -0.821 18.183 19.000 0.007 0.000 0.822 17 A HN 0.165 nan 8.150 nan 0.000 0.443 18 I N -0.191 120.389 120.570 0.017 0.000 2.151 18 I HA -0.317 3.856 4.170 0.004 0.000 0.243 18 I C 2.407 178.532 176.117 0.014 0.000 1.080 18 I CA 1.463 62.775 61.300 0.020 0.000 1.339 18 I CB -0.371 37.654 38.000 0.040 0.000 1.039 18 I HN 0.317 nan 8.210 nan 0.000 0.409 19 L N -0.382 120.859 121.223 0.031 0.000 2.083 19 L HA -0.217 4.126 4.340 0.004 0.000 0.209 19 L C 2.546 179.413 176.870 -0.005 0.000 1.083 19 L CA 0.777 55.631 54.840 0.023 0.000 0.752 19 L CB -0.508 41.587 42.059 0.059 0.000 0.899 19 L HN 0.303 nan 8.230 nan 0.000 0.433 20 L N -0.508 120.715 121.223 0.000 0.000 1.994 20 L HA -0.203 4.139 4.340 0.004 0.000 0.208 20 L C 2.782 179.641 176.870 -0.017 0.000 1.071 20 L CA 2.025 56.861 54.840 -0.007 0.000 0.745 20 L CB -0.727 41.331 42.059 -0.002 0.000 0.892 20 L HN 0.159 nan 8.230 nan 0.000 0.431 21 S N -0.638 115.052 115.700 -0.016 0.000 2.365 21 S HA -0.331 4.141 4.470 0.004 0.000 0.225 21 S C 2.243 176.819 174.600 -0.040 0.000 1.039 21 S CA 2.018 60.205 58.200 -0.022 0.000 1.033 21 S CB -0.448 62.742 63.200 -0.016 0.000 0.887 21 S HN 0.531 nan 8.310 nan 0.000 0.447 22 K N 0.450 120.816 120.400 -0.058 0.000 2.044 22 K HA -0.131 4.191 4.320 0.004 0.000 0.210 22 K C 2.167 178.707 176.600 -0.100 0.000 1.049 22 K CA 1.464 57.687 56.287 -0.106 0.000 0.927 22 K CB -0.576 31.817 32.500 -0.179 0.000 0.713 22 K HN 0.429 nan 8.250 nan 0.000 0.443 23 A N 1.251 124.026 122.820 -0.074 0.000 1.873 23 A HA -0.146 4.176 4.320 0.004 0.000 0.215 23 A C 1.904 179.462 177.584 -0.043 0.000 1.186 23 A CA 1.624 53.625 52.037 -0.059 0.000 0.616 23 A CB -0.376 18.602 19.000 -0.036 0.000 0.823 23 A HN 0.327 nan 8.150 nan 0.000 0.442 24 K N -0.071 120.308 120.400 -0.034 0.000 2.113 24 K HA -0.170 4.152 4.320 0.004 0.000 0.208 24 K C 1.530 178.113 176.600 -0.030 0.000 1.047 24 K CA 1.827 58.098 56.287 -0.026 0.000 0.928 24 K CB -0.165 32.322 32.500 -0.021 0.000 0.716 24 K HN 0.426 nan 8.250 nan 0.000 0.446 25 K N 0.510 120.887 120.400 -0.038 0.000 2.444 25 K HA -0.037 4.286 4.320 0.004 0.000 0.193 25 K C -0.148 176.425 176.600 -0.045 0.000 1.024 25 K CA 0.230 56.493 56.287 -0.038 0.000 1.077 25 K CB 0.258 32.734 32.500 -0.040 0.000 0.833 25 K HN 0.040 nan 8.250 nan 0.000 0.517 26 D N 0.914 121.283 120.400 -0.052 0.000 2.751 26 D HA -0.169 4.473 4.640 0.004 0.000 0.233 26 D C -1.067 175.189 176.300 -0.072 0.000 1.149 26 D CA 0.412 54.379 54.000 -0.056 0.000 0.682 26 D CB -0.694 40.083 40.800 -0.037 0.000 1.068 26 D HN -0.040 nan 8.370 nan 0.000 0.429 27 L N 0.378 121.539 121.223 -0.103 0.000 2.418 27 L HA 0.439 4.782 4.340 0.004 0.000 0.265 27 L C 1.108 177.864 176.870 -0.190 0.000 1.143 27 L CA -0.268 54.497 54.840 -0.126 0.000 0.809 27 L CB 1.308 43.287 42.059 -0.134 0.000 1.124 27 L HN 0.256 nan 8.230 nan 0.000 0.456 28 S N 0.762 116.370 115.700 -0.154 0.000 2.608 28 S HA 0.422 4.894 4.470 0.004 0.000 0.291 28 S C 1.063 175.552 174.600 -0.185 0.000 1.146 28 S CA -0.505 57.596 58.200 -0.165 0.000 1.043 28 S CB 0.472 63.647 63.200 -0.041 0.000 1.037 28 S HN 0.388 nan 8.310 nan 0.000 0.520 29 F N 1.199 121.154 119.950 0.008 0.000 2.171 29 F HA -0.015 4.515 4.527 0.004 0.000 0.300 29 F C 2.852 178.659 175.800 0.012 0.000 1.090 29 F CA 1.381 59.386 58.000 0.008 0.000 1.293 29 F CB -0.718 38.286 39.000 0.006 0.000 1.013 29 F HN 0.799 nan 8.300 nan 0.000 0.486 30 A N 0.014 122.940 122.820 0.177 0.000 1.892 30 A HA -0.311 4.011 4.320 0.004 0.000 0.218 30 A C 2.111 179.735 177.584 0.068 0.000 1.188 30 A CA 2.217 54.316 52.037 0.105 0.000 0.631 30 A CB -0.932 18.114 19.000 0.077 0.000 0.822 30 A HN 0.495 nan 8.150 nan 0.000 0.447 31 E N -0.347 119.876 120.200 0.038 0.000 2.107 31 E HA -0.106 4.247 4.350 0.004 0.000 0.191 31 E C 1.849 178.463 176.600 0.022 0.000 0.982 31 E CA 0.950 57.361 56.400 0.018 0.000 0.809 31 E CB -0.254 29.442 29.700 -0.007 0.000 0.756 31 E HN 0.646 nan 8.360 nan 0.000 0.459 32 I N 1.156 121.741 120.570 0.025 0.000 2.208 32 I HA -0.255 3.917 4.170 0.004 0.000 0.245 32 I C 2.449 178.605 176.117 0.065 0.000 1.097 32 I CA 1.220 62.543 61.300 0.040 0.000 1.363 32 I CB -0.256 37.774 38.000 0.050 0.000 1.051 32 I HN 0.210 nan 8.210 nan 0.000 0.413 33 A N -0.471 122.401 122.820 0.087 0.000 2.123 33 A HA -0.114 4.208 4.320 0.004 0.000 0.214 33 A C 0.892 178.513 177.584 0.062 0.000 1.152 33 A CA 0.205 52.294 52.037 0.087 0.000 0.728 33 A CB -0.571 18.490 19.000 0.103 0.000 0.814 33 A HN 0.396 nan 8.150 nan 0.000 0.464 34 D N -1.019 119.410 120.400 0.049 0.000 2.450 34 D HA 0.364 5.007 4.640 0.004 0.000 0.247 34 D C 1.271 177.589 176.300 0.029 0.000 1.162 34 D CA 1.601 55.622 54.000 0.034 0.000 0.879 34 D CB 0.134 40.950 40.800 0.026 0.000 1.163 34 D HN 0.482 nan 8.370 nan 0.000 0.472 35 G N 2.473 111.288 108.800 0.024 0.000 2.176 35 G HA2 -0.336 3.626 3.960 0.004 0.000 0.253 35 G HA3 -0.336 3.626 3.960 0.004 0.000 0.253 35 G C 1.100 176.014 174.900 0.023 0.000 0.979 35 G CA 0.779 45.890 45.100 0.020 0.000 0.641 35 G HN 0.730 nan 8.290 nan 0.000 0.530 36 T N -2.152 112.421 114.554 0.032 0.000 3.054 36 T HA 0.407 4.759 4.350 0.004 0.000 0.259 36 T C 2.535 177.249 174.700 0.024 0.000 1.092 36 T CA 1.712 63.834 62.100 0.037 0.000 1.121 36 T CB 0.175 69.080 68.868 0.061 0.000 0.912 36 T HN 2.190 nan 8.240 nan 0.000 0.489 37 G N 1.161 109.971 108.800 0.016 0.000 2.159 37 G HA2 -0.192 3.770 3.960 0.004 0.000 0.256 37 G HA3 -0.192 3.770 3.960 0.004 0.000 0.256 37 G C -0.125 174.768 174.900 -0.012 0.000 0.977 37 G CA 0.328 45.427 45.100 -0.001 0.000 0.652 37 G HN 0.642 nan 8.290 nan 0.000 0.531 38 L N 0.032 121.263 121.223 0.013 0.000 2.354 38 L HA 0.824 5.166 4.340 0.004 0.000 0.269 38 L C 0.852 177.757 176.870 0.057 0.000 1.005 38 L CA -0.860 53.988 54.840 0.014 0.000 0.819 38 L CB 1.959 44.060 42.059 0.069 0.000 1.311 38 L HN 0.245 nan 8.230 nan 0.000 0.423 39 A N 0.854 123.708 122.820 0.057 0.000 2.462 39 A HA 0.082 4.404 4.320 0.004 0.000 0.243 39 A C 1.199 178.850 177.584 0.111 0.000 1.076 39 A CA 0.015 52.093 52.037 0.068 0.000 0.773 39 A CB 0.324 19.352 19.000 0.047 0.000 1.010 39 A HN 0.986 nan 8.150 nan 0.000 0.493 40 E N 2.155 122.400 120.200 0.075 0.000 2.086 40 E HA -0.297 4.056 4.350 0.004 0.000 0.205 40 E C 1.920 178.543 176.600 0.038 0.000 1.027 40 E CA 2.180 58.621 56.400 0.068 0.000 0.830 40 E CB -0.225 29.506 29.700 0.052 0.000 0.751 40 E HN 0.815 nan 8.360 nan 0.000 0.456 41 A N -0.009 122.828 122.820 0.028 0.000 1.930 41 A HA -0.141 4.181 4.320 0.004 0.000 0.217 41 A C 2.024 179.614 177.584 0.011 0.000 1.175 41 A CA 1.302 53.332 52.037 -0.012 0.000 0.627 41 A CB -0.841 18.155 19.000 -0.007 0.000 0.815 41 A HN 0.513 nan 8.150 nan 0.000 0.443 42 F N 0.688 120.619 119.950 -0.032 0.000 2.075 42 F HA -0.156 4.374 4.527 0.005 0.000 0.297 42 F C 2.326 178.118 175.800 -0.014 0.000 1.113 42 F CA 2.106 60.095 58.000 -0.018 0.000 1.218 42 F CB -0.297 38.697 39.000 -0.009 0.000 0.984 42 F HN 0.032 nan 8.300 nan 0.000 0.472 43 V N -0.344 119.647 119.914 0.128 0.000 2.343 43 V HA -0.323 3.799 4.120 0.004 0.000 0.247 43 V C 2.284 178.352 176.094 -0.044 0.000 1.051 43 V CA 2.364 64.697 62.300 0.056 0.000 1.036 43 V CB -1.284 30.618 31.823 0.132 0.000 0.654 43 V HN 0.424 nan 8.190 nan 0.000 0.451 44 T N 0.559 115.072 114.554 -0.067 0.000 2.708 44 T HA -0.180 4.172 4.350 0.004 0.000 0.266 44 T C 2.109 176.676 174.700 -0.222 0.000 1.037 44 T CA 1.704 63.692 62.100 -0.187 0.000 1.146 44 T CB -0.494 68.133 68.868 -0.401 0.000 0.865 44 T HN 0.581 nan 8.240 nan 0.000 0.435 45 A N 1.562 124.237 122.820 -0.241 0.000 1.908 45 A HA 0.066 4.389 4.320 0.004 0.000 0.218 45 A C 2.663 180.097 177.584 -0.250 0.000 1.181 45 A CA 2.015 53.903 52.037 -0.250 0.000 0.627 45 A CB -1.201 17.639 19.000 -0.267 0.000 0.818 45 A HN 0.522 nan 8.150 nan 0.000 0.445 46 A N -0.093 122.537 122.820 -0.316 0.000 1.865 46 A HA -0.111 4.211 4.320 0.004 0.000 0.217 46 A C 2.169 179.688 177.584 -0.108 0.000 1.191 46 A CA 1.622 53.519 52.037 -0.234 0.000 0.623 46 A CB -0.738 18.123 19.000 -0.232 0.000 0.826 46 A HN 0.499 nan 8.150 nan 0.000 0.444 47 L N -0.753 120.434 121.223 -0.059 0.000 2.079 47 L HA -0.167 4.175 4.340 0.004 0.000 0.210 47 L C 2.040 178.907 176.870 -0.005 0.000 1.081 47 L CA 0.997 55.841 54.840 0.007 0.000 0.752 47 L CB -0.513 41.603 42.059 0.095 0.000 0.896 47 L HN 0.360 nan 8.230 nan 0.000 0.433 48 L N -0.445 120.749 121.223 -0.047 0.000 2.599 48 L HA 0.142 4.485 4.340 0.004 0.000 0.230 48 L C 1.335 178.170 176.870 -0.059 0.000 1.141 48 L CA 0.531 55.340 54.840 -0.051 0.000 0.877 48 L CB -0.352 41.652 42.059 -0.092 0.000 1.009 48 L HN 0.513 nan 8.230 nan 0.000 0.447 49 G N -0.412 108.347 108.800 -0.068 0.000 2.144 49 G HA2 -0.213 3.749 3.960 0.004 0.000 0.218 49 G HA3 -0.213 3.749 3.960 0.004 0.000 0.218 49 G C 0.680 175.534 174.900 -0.077 0.000 0.988 49 G CA -0.122 44.942 45.100 -0.060 0.000 0.659 49 G HN 0.321 nan 8.290 nan 0.000 0.522 50 Q N -0.696 119.037 119.800 -0.112 0.000 2.217 50 Q HA 0.281 4.624 4.340 0.004 0.000 0.217 50 Q C 0.766 176.673 176.000 -0.154 0.000 0.844 50 Q CA 0.654 56.387 55.803 -0.117 0.000 0.957 50 Q CB 0.868 29.535 28.738 -0.118 0.000 1.127 50 Q HN 0.650 nan 8.270 nan 0.000 0.503 51 Q N -0.594 119.078 119.800 -0.213 0.000 2.511 51 Q HA 0.710 5.052 4.340 0.004 0.000 0.289 51 Q C -1.303 174.593 176.000 -0.174 0.000 1.021 51 Q CA -0.666 54.972 55.803 -0.276 0.000 0.785 51 Q CB 2.039 30.316 28.738 -0.768 0.000 1.472 51 Q HN 0.052 nan 8.270 nan 0.000 0.411 52 A N 1.405 124.193 122.820 -0.053 0.000 2.305 52 A HA 0.696 5.018 4.320 0.004 0.000 0.322 52 A C -0.496 177.162 177.584 0.124 0.000 1.187 52 A CA -0.481 51.574 52.037 0.030 0.000 0.825 52 A CB 0.362 19.401 19.000 0.065 0.000 1.164 52 A HN 0.555 nan 8.150 nan 0.000 0.498 53 L N 3.247 124.526 121.223 0.093 0.000 2.350 53 L HA 0.358 4.701 4.340 0.004 0.000 0.275 53 L C -2.043 174.896 176.870 0.115 0.000 1.099 53 L CA -1.911 53.020 54.840 0.153 0.000 0.808 53 L CB 1.245 43.364 42.059 0.101 0.000 1.149 53 L HN 0.467 nan 8.230 nan 0.000 0.442 54 P HA 0.047 nan 4.420 nan 0.000 0.270 54 P C 0.170 177.501 177.300 0.050 0.000 1.223 54 P CA -0.197 62.941 63.100 0.065 0.000 0.785 54 P CB 0.766 32.494 31.700 0.046 0.000 0.923 55 A N 1.798 124.639 122.820 0.035 0.000 1.917 55 A HA -0.258 4.065 4.320 0.004 0.000 0.219 55 A C 1.748 179.348 177.584 0.027 0.000 1.182 55 A CA 2.206 54.259 52.037 0.027 0.000 0.633 55 A CB -1.384 17.628 19.000 0.020 0.000 0.819 55 A HN 0.503 nan 8.150 nan 0.000 0.448 56 D N -0.301 120.114 120.400 0.025 0.000 2.117 56 D HA -0.004 4.638 4.640 0.004 0.000 0.198 56 D C 2.256 178.573 176.300 0.029 0.000 0.982 56 D CA 1.567 55.581 54.000 0.022 0.000 0.828 56 D CB -0.460 40.350 40.800 0.017 0.000 0.967 56 D HN 0.430 nan 8.370 nan 0.000 0.464 57 A N 0.896 123.739 122.820 0.039 0.000 1.930 57 A HA 0.016 4.338 4.320 0.004 0.000 0.217 57 A C 2.285 179.900 177.584 0.050 0.000 1.175 57 A CA 1.972 54.040 52.037 0.051 0.000 0.627 57 A CB -0.673 18.374 19.000 0.077 0.000 0.815 57 A HN 0.217 nan 8.150 nan 0.000 0.443 58 A N 0.037 122.885 122.820 0.047 0.000 1.883 58 A HA -0.209 4.114 4.320 0.004 0.000 0.217 58 A C 2.262 179.863 177.584 0.029 0.000 1.186 58 A CA 1.663 53.723 52.037 0.038 0.000 0.624 58 A CB -0.514 18.507 19.000 0.034 0.000 0.822 58 A HN 0.545 nan 8.150 nan 0.000 0.444 59 R N -1.352 119.163 120.500 0.025 0.000 2.081 59 R HA -0.114 4.228 4.340 0.004 0.000 0.235 59 R C 2.163 178.474 176.300 0.019 0.000 1.131 59 R CA 1.476 57.588 56.100 0.019 0.000 0.960 59 R CB -0.554 29.756 30.300 0.016 0.000 0.856 59 R HN 0.503 nan 8.270 nan 0.000 0.436 60 L N 0.907 122.143 121.223 0.023 0.000 2.027 60 L HA -0.141 4.201 4.340 0.004 0.000 0.206 60 L C 2.357 179.241 176.870 0.023 0.000 1.074 60 L CA 1.537 56.390 54.840 0.022 0.000 0.745 60 L CB -0.468 41.606 42.059 0.025 0.000 0.898 60 L HN 0.079 nan 8.230 nan 0.000 0.433 61 V N -2.157 117.775 119.914 0.031 0.000 2.407 61 V HA -0.058 4.065 4.120 0.004 0.000 0.248 61 V C 2.297 178.404 176.094 0.021 0.000 1.055 61 V CA 1.740 64.058 62.300 0.031 0.000 1.049 61 V CB -1.956 29.894 31.823 0.045 0.000 0.662 61 V HN 0.434 nan 8.190 nan 0.000 0.455 62 G N -0.220 108.592 108.800 0.020 0.000 2.422 62 G HA2 -0.081 3.881 3.960 0.004 0.000 0.218 62 G HA3 -0.081 3.881 3.960 0.004 0.000 0.218 62 G C 1.729 176.634 174.900 0.009 0.000 1.140 62 G CA 1.113 46.221 45.100 0.014 0.000 0.775 62 G HN 0.905 nan 8.290 nan 0.000 0.545 63 A N 1.104 123.929 122.820 0.009 0.000 1.877 63 A HA -0.026 4.296 4.320 0.004 0.000 0.216 63 A C 2.295 179.881 177.584 0.002 0.000 1.186 63 A CA 1.937 53.978 52.037 0.006 0.000 0.620 63 A CB -0.353 18.651 19.000 0.007 0.000 0.822 63 A HN 0.375 nan 8.150 nan 0.000 0.443 64 K N -0.726 119.676 120.400 0.003 0.000 2.148 64 K HA 0.069 4.391 4.320 0.004 0.000 0.204 64 K C 1.338 177.932 176.600 -0.009 0.000 1.050 64 K CA 1.055 57.340 56.287 -0.003 0.000 0.942 64 K CB -0.197 32.302 32.500 -0.002 0.000 0.724 64 K HN 0.439 nan 8.250 nan 0.000 0.446 65 L N 0.226 121.446 121.223 -0.006 0.000 2.607 65 L HA 0.053 4.396 4.340 0.004 0.000 0.228 65 L C -0.061 176.805 176.870 -0.006 0.000 1.123 65 L CA -0.107 54.727 54.840 -0.009 0.000 0.890 65 L CB 0.049 42.106 42.059 -0.004 0.000 1.103 65 L HN 0.187 nan 8.230 nan 0.000 0.468 66 D N 0.899 121.297 120.400 -0.003 0.000 2.723 66 D HA -0.201 4.441 4.640 0.004 0.000 0.236 66 D C -0.191 176.109 176.300 0.000 0.000 1.138 66 D CA 0.537 54.535 54.000 -0.002 0.000 0.676 66 D CB -1.010 39.787 40.800 -0.004 0.000 1.069 66 D HN 0.147 nan 8.370 nan 0.000 0.430 67 L N 0.593 121.818 121.223 0.003 0.000 2.417 67 L HA 0.284 4.627 4.340 0.004 0.000 0.268 67 L C 1.378 178.251 176.870 0.004 0.000 1.158 67 L CA -0.623 54.219 54.840 0.004 0.000 0.819 67 L CB 0.505 42.569 42.059 0.007 0.000 1.112 67 L HN 0.176 nan 8.230 nan 0.000 0.458 68 D N 0.881 121.284 120.400 0.004 0.000 2.393 68 D HA -0.011 4.632 4.640 0.004 0.000 0.246 68 D C 0.668 176.971 176.300 0.005 0.000 1.275 68 D CA -0.378 53.624 54.000 0.004 0.000 0.979 68 D CB 0.673 41.475 40.800 0.003 0.000 1.101 68 D HN 0.353 nan 8.370 nan 0.000 0.505 69 E N -0.264 119.938 120.200 0.005 0.000 2.072 69 E HA -0.132 4.220 4.350 0.004 0.000 0.191 69 E C 1.421 178.024 176.600 0.006 0.000 0.985 69 E CA 1.027 57.430 56.400 0.005 0.000 0.801 69 E CB -0.287 29.416 29.700 0.005 0.000 0.750 69 E HN 0.501 nan 8.360 nan 0.000 0.452 70 D N 0.259 120.662 120.400 0.005 0.000 2.144 70 D HA -0.077 4.566 4.640 0.004 0.000 0.199 70 D C 1.993 178.296 176.300 0.005 0.000 0.984 70 D CA 0.866 54.868 54.000 0.004 0.000 0.834 70 D CB -0.208 40.594 40.800 0.003 0.000 0.955 70 D HN -0.020 nan 8.370 nan 0.000 0.465 71 S N -0.070 115.633 115.700 0.005 0.000 2.368 71 S HA -0.036 4.436 4.470 0.004 0.000 0.224 71 S C 2.124 176.729 174.600 0.008 0.000 1.029 71 S CA 0.358 58.562 58.200 0.006 0.000 0.988 71 S CB -0.037 63.167 63.200 0.006 0.000 0.838 71 S HN 0.238 nan 8.310 nan 0.000 0.462 72 I N 0.938 121.514 120.570 0.009 0.000 2.252 72 I HA -0.156 4.016 4.170 0.004 0.000 0.245 72 I C 2.204 178.329 176.117 0.012 0.000 1.102 72 I CA 0.638 61.946 61.300 0.012 0.000 1.385 72 I CB -0.234 37.773 38.000 0.012 0.000 1.064 72 I HN 0.222 nan 8.210 nan 0.000 0.414 73 L N 0.600 121.829 121.223 0.010 0.000 2.012 73 L HA -0.211 4.131 4.340 0.004 0.000 0.210 73 L C 2.326 179.201 176.870 0.009 0.000 1.073 73 L CA 1.883 56.729 54.840 0.010 0.000 0.748 73 L CB -0.581 41.483 42.059 0.007 0.000 0.891 73 L HN 0.150 nan 8.230 nan 0.000 0.431 74 L N -1.342 119.884 121.223 0.006 0.000 2.079 74 L HA -0.273 4.069 4.340 0.004 0.000 0.210 74 L C 2.448 179.320 176.870 0.003 0.000 1.081 74 L CA 1.236 56.078 54.840 0.004 0.000 0.752 74 L CB -0.539 41.521 42.059 0.002 0.000 0.896 74 L HN 0.304 nan 8.230 nan 0.000 0.433 75 L N -0.819 120.407 121.223 0.006 0.000 2.353 75 L HA -0.206 4.136 4.340 0.004 0.000 0.220 75 L C 2.279 179.156 176.870 0.012 0.000 1.133 75 L CA 0.938 55.782 54.840 0.005 0.000 0.798 75 L CB -0.283 41.783 42.059 0.012 0.000 0.922 75 L HN 0.377 nan 8.230 nan 0.000 0.445 76 Q N -1.049 118.762 119.800 0.017 0.000 2.408 76 Q HA 0.127 4.470 4.340 0.004 0.000 0.205 76 Q C 0.469 176.483 176.000 0.022 0.000 0.919 76 Q CA 0.041 55.859 55.803 0.026 0.000 0.932 76 Q CB 0.325 29.078 28.738 0.025 0.000 1.058 76 Q HN 0.462 nan 8.270 nan 0.000 0.517 77 M N 1.187 120.794 119.600 0.012 0.000 2.242 77 M HA 0.131 4.613 4.480 0.004 0.000 0.344 77 M C -0.156 176.149 176.300 0.007 0.000 1.140 77 M CA -0.393 54.912 55.300 0.009 0.000 1.160 77 M CB 0.815 33.417 32.600 0.003 0.000 1.491 77 M HN -0.022 nan 8.290 nan 0.000 0.459 78 I N 4.956 125.531 120.570 0.009 0.000 2.517 78 I HA 0.141 4.313 4.170 0.004 0.000 0.285 78 I C -1.859 174.256 176.117 -0.004 0.000 1.106 78 I CA -2.233 59.071 61.300 0.007 0.000 1.402 78 I CB -0.651 37.355 38.000 0.011 0.000 1.399 78 I HN 0.341 nan 8.210 nan 0.000 0.535 79 P HA 0.138 nan 4.420 nan 0.000 0.278 79 P C -0.523 176.766 177.300 -0.019 0.000 1.258 79 P CA -0.760 62.328 63.100 -0.020 0.000 0.811 79 P CB 1.528 33.207 31.700 -0.036 0.000 1.063 80 L N 2.818 124.030 121.223 -0.019 0.000 2.334 80 L HA 0.225 4.567 4.340 0.004 0.000 0.286 80 L C 0.572 177.427 176.870 -0.025 0.000 1.108 80 L CA -0.196 54.633 54.840 -0.019 0.000 0.875 80 L CB -0.870 41.180 42.059 -0.015 0.000 1.246 80 L HN 0.406 nan 8.230 nan 0.000 0.439 81 R N 3.156 123.638 120.500 -0.029 0.000 2.641 81 R HA 0.568 4.910 4.340 0.004 0.000 0.269 81 R C 0.130 176.409 176.300 -0.034 0.000 1.074 81 R CA 0.141 56.218 56.100 -0.037 0.000 1.133 81 R CB 0.732 31.006 30.300 -0.042 0.000 1.029 81 R HN 0.845 nan 8.270 nan 0.000 0.488 82 G N 0.314 109.091 108.800 -0.039 0.000 2.789 82 G HA2 -0.108 3.855 3.960 0.004 0.000 0.353 82 G HA3 -0.108 3.855 3.960 0.004 0.000 0.353 82 G C 0.171 175.051 174.900 -0.033 0.000 1.220 82 G CA -0.432 44.648 45.100 -0.034 0.000 1.204 82 G HN 0.841 nan 8.290 nan 0.000 0.574 83 C N 1.449 120.727 119.300 -0.037 0.000 2.634 83 C HA 0.561 5.024 4.460 0.004 0.000 0.268 83 C C 1.378 176.353 174.990 -0.025 0.000 1.322 83 C CA -0.333 58.663 59.018 -0.036 0.000 1.737 83 C CB -1.139 26.572 27.740 -0.049 0.000 1.976 83 C HN 0.612 nan 8.230 nan 0.000 0.547 84 I N 2.947 123.504 120.570 -0.022 0.000 2.471 84 I HA 0.145 4.317 4.170 0.004 0.000 0.286 84 I C 1.402 177.508 176.117 -0.018 0.000 1.079 84 I CA 0.344 61.633 61.300 -0.017 0.000 1.398 84 I CB 0.637 38.625 38.000 -0.020 0.000 1.403 84 I HN 0.200 nan 8.210 nan 0.000 0.530 85 D N 3.895 124.287 120.400 -0.014 0.000 2.106 85 D HA -0.243 4.399 4.640 0.004 0.000 0.191 85 D C 0.624 176.914 176.300 -0.017 0.000 0.997 85 D CA 1.730 55.722 54.000 -0.013 0.000 0.834 85 D CB 0.242 41.036 40.800 -0.010 0.000 0.956 85 D HN 0.598 nan 8.370 nan 0.000 0.448 86 D N -1.791 118.595 120.400 -0.023 0.000 2.846 86 D HA 0.243 4.885 4.640 0.004 0.000 0.279 86 D C 0.059 176.335 176.300 -0.040 0.000 1.222 86 D CA -0.284 53.700 54.000 -0.026 0.000 0.769 86 D CB -0.174 40.613 40.800 -0.022 0.000 1.299 86 D HN 0.194 nan 8.370 nan 0.000 0.537 87 R N -0.239 120.237 120.500 -0.040 0.000 1.706 87 R HA -0.212 4.130 4.340 0.004 0.000 0.091 87 R C 0.062 176.289 176.300 -0.121 0.000 0.932 87 R CA 1.619 57.688 56.100 -0.052 0.000 1.944 87 R CB -1.200 29.080 30.300 -0.034 0.000 0.506 87 R HN 0.301 nan 8.270 nan 0.000 0.707 88 I N 2.548 123.016 120.570 -0.170 0.000 2.378 88 I HA 0.323 4.496 4.170 0.004 0.000 0.291 88 I C -2.146 173.881 176.117 -0.151 0.000 0.992 88 I CA -3.150 57.949 61.300 -0.335 0.000 1.154 88 I CB 0.727 38.520 38.000 -0.345 0.000 1.315 88 I HN -0.056 nan 8.210 nan 0.000 0.448 89 P HA 0.131 nan 4.420 nan 0.000 0.268 89 P C 1.000 178.359 177.300 0.098 0.000 1.204 89 P CA 0.039 63.164 63.100 0.042 0.000 0.768 89 P CB 0.484 32.248 31.700 0.108 0.000 0.842 90 T N -1.684 112.898 114.554 0.046 0.000 3.035 90 T HA -0.012 4.340 4.350 0.004 0.000 0.259 90 T C 0.519 175.242 174.700 0.038 0.000 1.078 90 T CA 0.232 62.342 62.100 0.016 0.000 1.132 90 T CB -0.526 68.337 68.868 -0.007 0.000 0.900 90 T HN 0.326 nan 8.240 nan 0.000 0.480 91 D N 2.719 123.164 120.400 0.075 0.000 2.348 91 D HA 0.242 4.884 4.640 0.004 0.000 0.253 91 D C -1.597 174.781 176.300 0.130 0.000 1.161 91 D CA -2.170 51.878 54.000 0.080 0.000 0.876 91 D CB 1.469 42.318 40.800 0.081 0.000 1.160 91 D HN -0.053 nan 8.370 nan 0.000 0.459 92 P HA -0.172 nan 4.420 nan 0.000 0.216 92 P C 1.054 178.448 177.300 0.156 0.000 1.153 92 P CA 1.404 64.577 63.100 0.122 0.000 0.858 92 P CB 0.141 31.878 31.700 0.063 0.000 0.789 93 T N -1.124 113.512 114.554 0.136 0.000 2.708 93 T HA -0.123 4.229 4.350 0.004 0.000 0.266 93 T C 1.809 176.662 174.700 0.255 0.000 1.037 93 T CA 1.463 63.658 62.100 0.159 0.000 1.146 93 T CB -0.726 68.228 68.868 0.144 0.000 0.865 93 T HN 0.110 nan 8.240 nan 0.000 0.435 94 M N -0.405 119.344 119.600 0.248 0.000 2.200 94 M HA 0.005 4.487 4.480 0.004 0.000 0.265 94 M C 2.208 178.679 176.300 0.285 0.000 1.066 94 M CA 1.366 56.841 55.300 0.291 0.000 1.127 94 M CB -0.455 32.245 32.600 0.166 0.000 1.379 94 M HN 0.205 nan 8.290 nan 0.000 0.420 95 Y N 1.602 121.989 120.300 0.145 0.000 2.151 95 Y HA -0.261 4.287 4.550 -0.003 0.000 0.284 95 Y C 2.415 178.401 175.900 0.143 0.000 1.166 95 Y CA 1.726 59.908 58.100 0.137 0.000 1.163 95 Y CB -0.132 38.373 38.460 0.075 0.000 0.974 95 Y HN 0.062 nan 8.280 nan 0.000 0.511 96 R N -0.314 120.217 120.500 0.051 0.000 2.139 96 R HA -0.209 4.134 4.340 0.004 0.000 0.243 96 R C 2.111 178.226 176.300 -0.308 0.000 1.145 96 R CA 1.725 57.731 56.100 -0.155 0.000 0.976 96 R CB -1.556 28.594 30.300 -0.250 0.000 0.866 96 R HN 0.452 nan 8.270 nan 0.000 0.449 97 F N -0.901 119.029 119.950 -0.032 0.000 2.234 97 F HA -0.169 4.358 4.527 0.001 0.000 0.299 97 F C 2.356 178.111 175.800 -0.075 0.000 1.087 97 F CA 0.924 58.905 58.000 -0.032 0.000 1.340 97 F CB -0.641 38.359 39.000 -0.001 0.000 1.031 97 F HN 0.007 nan 8.300 nan 0.000 0.500 98 Y N 1.106 121.327 120.300 -0.131 0.000 2.200 98 Y HA -0.216 4.338 4.550 0.007 0.000 0.290 98 Y C 2.471 178.176 175.900 -0.324 0.000 1.137 98 Y CA 1.903 59.841 58.100 -0.269 0.000 1.163 98 Y CB -0.529 37.665 38.460 -0.443 0.000 0.988 98 Y HN 0.150 nan 8.280 nan 0.000 0.518 99 E N -0.134 119.798 120.200 -0.448 0.000 2.110 99 E HA -0.252 4.100 4.350 0.004 0.000 0.193 99 E C 2.095 178.582 176.600 -0.187 0.000 0.988 99 E CA 1.628 57.855 56.400 -0.289 0.000 0.804 99 E CB -0.223 29.425 29.700 -0.086 0.000 0.745 99 E HN 0.565 nan 8.360 nan 0.000 0.458 100 M N 0.139 119.670 119.600 -0.116 0.000 2.144 100 M HA -0.201 4.282 4.480 0.004 0.000 0.260 100 M C 2.369 178.674 176.300 0.009 0.000 1.067 100 M CA 1.128 56.441 55.300 0.022 0.000 1.095 100 M CB -0.229 32.400 32.600 0.048 0.000 1.365 100 M HN 0.230 nan 8.290 nan 0.000 0.406 101 L N 0.042 121.191 121.223 -0.124 0.000 2.072 101 L HA -0.146 4.196 4.340 0.004 0.000 0.205 101 L C 2.515 179.247 176.870 -0.230 0.000 1.079 101 L CA 1.710 56.452 54.840 -0.163 0.000 0.752 101 L CB -0.549 41.373 42.059 -0.228 0.000 0.906 101 L HN 0.227 nan 8.230 nan 0.000 0.436 102 Q N -0.685 118.896 119.800 -0.365 0.000 2.124 102 Q HA -0.130 4.212 4.340 0.004 0.000 0.202 102 Q C 2.241 178.128 176.000 -0.188 0.000 0.977 102 Q CA 1.854 57.488 55.803 -0.281 0.000 0.850 102 Q CB -0.276 28.299 28.738 -0.271 0.000 0.901 102 Q HN 0.496 nan 8.270 nan 0.000 0.429 103 V N -1.202 118.591 119.914 -0.202 0.000 2.446 103 V HA -0.149 3.973 4.120 0.004 0.000 0.244 103 V C 1.203 177.039 176.094 -0.431 0.000 1.039 103 V CA 1.342 63.438 62.300 -0.339 0.000 1.045 103 V CB -0.335 31.224 31.823 -0.440 0.000 0.681 103 V HN 0.281 nan 8.190 nan 0.000 0.459 104 Y N 0.094 120.353 120.300 -0.068 0.000 2.481 104 Y HA 0.364 4.916 4.550 0.004 0.000 0.247 104 Y C 2.235 178.104 175.900 -0.053 0.000 1.151 104 Y CA 0.294 58.364 58.100 -0.050 0.000 1.238 104 Y CB 0.193 38.630 38.460 -0.039 0.000 1.179 104 Y HN 0.216 nan 8.280 nan 0.000 0.524 105 G N 0.505 109.330 108.800 0.042 0.000 2.440 105 G HA2 -0.329 3.634 3.960 0.004 0.000 0.218 105 G HA3 -0.329 3.634 3.960 0.004 0.000 0.218 105 G C 1.778 176.685 174.900 0.011 0.000 1.154 105 G CA 1.940 47.044 45.100 0.006 0.000 0.767 105 G HN 0.420 nan 8.290 nan 0.000 0.552 106 T N -2.059 112.500 114.554 0.008 0.000 2.951 106 T HA -0.034 4.318 4.350 0.004 0.000 0.268 106 T C 2.297 177.016 174.700 0.031 0.000 1.073 106 T CA 1.838 63.946 62.100 0.013 0.000 1.134 106 T CB -0.473 68.400 68.868 0.007 0.000 0.884 106 T HN 0.154 nan 8.240 nan 0.000 0.479 107 T N 2.348 116.940 114.554 0.063 0.000 2.777 107 T HA 0.158 4.510 4.350 0.004 0.000 0.266 107 T C 1.883 176.615 174.700 0.054 0.000 1.040 107 T CA 0.930 63.083 62.100 0.089 0.000 1.141 107 T CB -0.490 68.497 68.868 0.199 0.000 0.868 107 T HN 0.264 nan 8.240 nan 0.000 0.444 108 L N 0.879 122.132 121.223 0.049 0.000 2.012 108 L HA -0.162 4.180 4.340 0.004 0.000 0.210 108 L C 2.701 179.537 176.870 -0.057 0.000 1.073 108 L CA 1.555 56.396 54.840 0.002 0.000 0.748 108 L CB -0.477 41.584 42.059 0.003 0.000 0.891 108 L HN 0.228 nan 8.230 nan 0.000 0.431 109 K N 0.275 120.629 120.400 -0.076 0.000 1.991 109 K HA -0.246 4.077 4.320 0.004 0.000 0.212 109 K C 2.148 178.615 176.600 -0.222 0.000 1.049 109 K CA 1.639 57.812 56.287 -0.191 0.000 0.932 109 K CB -0.223 32.231 32.500 -0.077 0.000 0.717 109 K HN 0.260 nan 8.250 nan 0.000 0.441 110 A N 1.335 124.133 122.820 -0.037 0.000 1.917 110 A HA -0.171 4.152 4.320 0.004 0.000 0.219 110 A C 2.155 179.756 177.584 0.028 0.000 1.182 110 A CA 1.712 53.771 52.037 0.037 0.000 0.633 110 A CB -0.625 18.406 19.000 0.052 0.000 0.819 110 A HN 0.393 nan 8.150 nan 0.000 0.448 111 L N -1.002 120.225 121.223 0.007 0.000 2.270 111 L HA -0.050 4.292 4.340 0.004 0.000 0.210 111 L C 2.415 179.318 176.870 0.055 0.000 1.104 111 L CA 0.367 55.223 54.840 0.027 0.000 0.804 111 L CB -0.364 41.710 42.059 0.026 0.000 0.937 111 L HN 0.228 nan 8.230 nan 0.000 0.450 112 V N -0.430 119.492 119.914 0.013 0.000 2.295 112 V HA -0.291 3.832 4.120 0.004 0.000 0.246 112 V C 2.567 178.728 176.094 0.112 0.000 1.049 112 V CA 1.672 64.017 62.300 0.076 0.000 1.024 112 V CB -0.701 31.057 31.823 -0.108 0.000 0.648 112 V HN 0.440 nan 8.190 nan 0.000 0.447 113 H N -0.078 119.052 119.070 0.100 0.000 2.353 113 H HA -0.160 4.397 4.556 0.003 0.000 0.300 113 H C 2.324 177.674 175.328 0.037 0.000 1.090 113 H CA 1.903 57.997 56.048 0.077 0.000 1.327 113 H CB -0.260 29.542 29.762 0.066 0.000 1.383 113 H HN 0.574 nan 8.280 nan 0.000 0.508 114 E N 1.075 121.353 120.200 0.130 0.000 2.077 114 E HA -0.150 4.203 4.350 0.004 0.000 0.193 114 E C 1.765 178.339 176.600 -0.044 0.000 0.989 114 E CA 1.201 57.625 56.400 0.040 0.000 0.800 114 E CB 0.187 29.901 29.700 0.022 0.000 0.746 114 E HN 0.368 nan 8.360 nan 0.000 0.452 115 K N -1.323 119.022 120.400 -0.093 0.000 2.243 115 K HA 0.007 4.329 4.320 0.004 0.000 0.201 115 K C 1.354 177.565 176.600 -0.648 0.000 1.051 115 K CA 0.817 56.885 56.287 -0.366 0.000 0.970 115 K CB 0.230 32.442 32.500 -0.481 0.000 0.755 115 K HN 0.146 nan 8.250 nan 0.000 0.465 116 F N -0.780 118.998 119.950 -0.286 0.000 2.531 116 F HA 0.281 4.811 4.527 0.005 0.000 0.273 116 F C 1.113 176.620 175.800 -0.488 0.000 0.960 116 F CA 0.297 57.920 58.000 -0.629 0.000 1.207 116 F CB 0.985 39.240 39.000 -1.242 0.000 1.012 116 F HN 0.086 nan 8.300 nan 0.000 0.738 117 G N -0.073 108.736 108.800 0.016 0.000 2.293 117 G HA2 -0.021 3.941 3.960 0.004 0.000 0.282 117 G HA3 -0.021 3.941 3.960 0.004 0.000 0.282 117 G C -1.878 173.254 174.900 0.387 0.000 1.299 117 G CA -0.925 44.295 45.100 0.200 0.000 1.018 117 G HN -0.034 nan 8.290 nan 0.000 0.478 118 D N 0.876 121.437 120.400 0.268 0.000 2.425 118 D HA 0.573 5.215 4.640 0.004 0.000 0.247 118 D C 0.913 177.417 176.300 0.339 0.000 1.147 118 D CA 2.337 56.433 54.000 0.160 0.000 0.879 118 D CB 0.662 41.469 40.800 0.012 0.000 1.179 118 D HN 1.792 nan 8.370 nan 0.000 0.456 119 G N 2.027 111.047 108.800 0.367 0.000 2.247 119 G HA2 0.153 4.116 3.960 0.004 0.000 0.229 119 G HA3 0.153 4.116 3.960 0.004 0.000 0.229 119 G C -0.964 174.105 174.900 0.282 0.000 1.345 119 G CA -0.182 45.066 45.100 0.247 0.000 1.100 119 G HN 0.828 nan 8.290 nan 0.000 0.473 120 I N -2.350 118.315 120.570 0.157 0.000 2.969 120 I HA 0.798 4.970 4.170 0.004 0.000 0.307 120 I C -0.824 175.331 176.117 0.065 0.000 1.149 120 I CA -1.559 59.792 61.300 0.086 0.000 1.008 120 I CB 2.153 40.163 38.000 0.016 0.000 1.232 120 I HN 0.413 nan 8.210 nan 0.000 0.435 121 I N 3.308 123.867 120.570 -0.018 0.000 2.312 121 I HA 0.353 4.525 4.170 0.004 0.000 0.291 121 I C 1.123 177.214 176.117 -0.043 0.000 1.031 121 I CA -0.078 61.183 61.300 -0.065 0.000 1.293 121 I CB 0.380 38.304 38.000 -0.126 0.000 1.403 121 I HN 0.859 nan 8.210 nan 0.000 0.484 122 G N 4.498 113.283 108.800 -0.024 0.000 2.484 122 G HA2 0.291 4.254 3.960 0.004 0.000 0.235 122 G HA3 0.291 4.254 3.960 0.004 0.000 0.235 122 G C 0.548 175.409 174.900 -0.065 0.000 1.282 122 G CA 0.045 45.127 45.100 -0.030 0.000 0.857 122 G HN 0.813 nan 8.290 nan 0.000 0.571 123 A N 1.651 124.360 122.820 -0.185 0.000 2.430 123 A HA 0.383 4.706 4.320 0.004 0.000 0.243 123 A C 1.569 179.016 177.584 -0.230 0.000 1.254 123 A CA -0.008 51.750 52.037 -0.466 0.000 0.914 123 A CB 0.093 18.810 19.000 -0.471 0.000 0.998 123 A HN 0.499 nan 8.150 nan 0.000 0.515 124 I N -0.912 119.641 120.570 -0.027 0.000 3.443 124 I HA 0.084 4.257 4.170 0.004 0.000 0.277 124 I C 0.360 176.547 176.117 0.115 0.000 1.169 124 I CA 0.555 61.880 61.300 0.042 0.000 1.419 124 I CB -0.683 37.321 38.000 0.006 0.000 1.331 124 I HN 0.277 nan 8.210 nan 0.000 0.458 125 N N 2.102 120.864 118.700 0.103 0.000 2.807 125 N HA 0.113 4.855 4.740 0.004 0.000 0.259 125 N C -1.520 174.105 175.510 0.191 0.000 1.149 125 N CA 0.071 53.183 53.050 0.105 0.000 1.042 125 N CB -0.346 38.172 38.487 0.052 0.000 1.367 125 N HN 0.026 nan 8.380 nan 0.000 0.516 126 F N 2.466 122.413 119.950 -0.005 0.000 2.654 126 F HA 0.358 4.888 4.527 0.007 0.000 0.314 126 F C -1.544 174.261 175.800 0.007 0.000 1.116 126 F CA -0.838 57.159 58.000 -0.004 0.000 1.017 126 F CB 1.068 40.064 39.000 -0.006 0.000 1.285 126 F HN 0.237 nan 8.300 nan 0.000 0.448 127 K N 5.690 125.665 120.400 -0.709 0.000 2.443 127 K HA 0.818 5.140 4.320 0.004 0.000 0.251 127 K C -2.389 173.666 176.600 -0.907 0.000 0.972 127 K CA -1.093 54.827 56.287 -0.611 0.000 0.833 127 K CB 3.079 35.425 32.500 -0.257 0.000 1.317 127 K HN 0.796 nan 8.250 nan 0.000 0.441 128 L N 1.883 122.834 121.223 -0.452 0.000 2.410 128 L HA 0.488 4.831 4.340 0.004 0.000 0.270 128 L C -1.813 174.977 176.870 -0.132 0.000 0.983 128 L CA -0.176 54.495 54.840 -0.282 0.000 0.822 128 L CB 1.759 43.784 42.059 -0.057 0.000 1.285 128 L HN 0.972 nan 8.230 nan 0.000 0.409 129 D N 3.763 124.101 120.400 -0.103 0.000 2.581 129 D HA 0.445 5.087 4.640 0.004 0.000 0.232 129 D C -1.534 174.749 176.300 -0.029 0.000 1.143 129 D CA -0.466 53.502 54.000 -0.054 0.000 0.881 129 D CB 2.506 43.279 40.800 -0.046 0.000 1.500 129 D HN 0.288 nan 8.370 nan 0.000 0.458 130 V N 0.872 120.778 119.914 -0.013 0.000 2.409 130 V HA 0.419 4.541 4.120 0.004 0.000 0.291 130 V C -0.058 176.045 176.094 0.016 0.000 1.020 130 V CA -0.750 61.555 62.300 0.009 0.000 0.848 130 V CB 1.411 33.240 31.823 0.011 0.000 0.990 130 V HN 0.565 nan 8.190 nan 0.000 0.430 131 K N 4.156 124.569 120.400 0.022 0.000 2.413 131 K HA 0.492 4.814 4.320 0.004 0.000 0.257 131 K C -0.504 176.113 176.600 0.028 0.000 0.946 131 K CA -0.754 55.545 56.287 0.020 0.000 0.823 131 K CB 1.608 34.115 32.500 0.012 0.000 1.109 131 K HN 0.670 nan 8.250 nan 0.000 0.427 132 K N 3.191 123.608 120.400 0.028 0.000 2.249 132 K HA 0.311 4.633 4.320 0.004 0.000 0.280 132 K C -1.338 175.275 176.600 0.022 0.000 1.033 132 K CA -0.546 55.758 56.287 0.029 0.000 0.946 132 K CB 1.230 33.748 32.500 0.031 0.000 1.005 132 K HN 0.322 nan 8.250 nan 0.000 0.469 133 V N 2.911 122.838 119.914 0.021 0.000 2.888 133 V HA 0.464 4.586 4.120 0.004 0.000 0.309 133 V C -0.836 175.267 176.094 0.015 0.000 1.114 133 V CA -0.950 61.360 62.300 0.016 0.000 0.940 133 V CB 1.896 33.728 31.823 0.015 0.000 1.021 133 V HN 1.039 nan 8.190 nan 0.000 0.426 134 A N 2.856 125.683 122.820 0.012 0.000 2.477 134 A HA 0.376 4.699 4.320 0.004 0.000 0.246 134 A C -0.040 177.550 177.584 0.010 0.000 1.078 134 A CA 0.090 52.134 52.037 0.011 0.000 0.770 134 A CB 0.111 19.117 19.000 0.009 0.000 1.011 134 A HN 0.799 nan 8.150 nan 0.000 0.494 135 D N 3.042 123.448 120.400 0.010 0.000 2.313 135 D HA 0.306 4.949 4.640 0.004 0.000 0.239 135 D C -1.637 174.667 176.300 0.007 0.000 1.142 135 D CA -1.818 52.188 54.000 0.009 0.000 0.847 135 D CB 1.367 42.173 40.800 0.010 0.000 1.082 135 D HN 0.155 nan 8.370 nan 0.000 0.480 136 P HA -0.109 nan 4.420 nan 0.000 0.218 136 P C 0.774 178.077 177.300 0.005 0.000 1.146 136 P CA 0.788 63.891 63.100 0.005 0.000 0.813 136 P CB 0.444 32.147 31.700 0.004 0.000 0.778 137 E N -0.655 119.548 120.200 0.006 0.000 2.482 137 E HA 0.183 4.536 4.350 0.004 0.000 0.196 137 E C 1.027 177.630 176.600 0.006 0.000 1.047 137 E CA 0.572 56.975 56.400 0.006 0.000 0.869 137 E CB -0.264 29.440 29.700 0.006 0.000 0.836 137 E HN 0.204 nan 8.360 nan 0.000 0.520 138 G N -0.554 108.250 108.800 0.007 0.000 2.885 138 G HA2 0.276 4.238 3.960 0.004 0.000 0.685 138 G HA3 0.276 4.238 3.960 0.004 0.000 0.685 138 G C 0.221 175.127 174.900 0.009 0.000 1.216 138 G CA -0.413 44.692 45.100 0.008 0.000 0.790 138 G HN 0.511 nan 8.290 nan 0.000 0.631 139 G N 0.808 109.614 108.800 0.010 0.000 2.545 139 G HA2 0.356 4.319 3.960 0.004 0.000 0.216 139 G HA3 0.356 4.319 3.960 0.004 0.000 0.216 139 G C -0.337 174.571 174.900 0.013 0.000 1.314 139 G CA 0.643 45.750 45.100 0.012 0.000 0.906 139 G HN 1.666 nan 8.290 nan 0.000 0.563 140 E N -0.382 119.827 120.200 0.015 0.000 2.369 140 E HA 0.718 5.070 4.350 0.004 0.000 0.270 140 E C -0.156 176.455 176.600 0.019 0.000 0.909 140 E CA -0.930 55.481 56.400 0.018 0.000 0.775 140 E CB 2.026 31.739 29.700 0.021 0.000 1.270 140 E HN 0.624 nan 8.360 nan 0.000 0.445 141 R N 0.450 120.962 120.500 0.020 0.000 2.803 141 R HA 0.757 5.099 4.340 0.004 0.000 0.276 141 R C -1.168 175.151 176.300 0.031 0.000 0.978 141 R CA -1.148 54.965 56.100 0.022 0.000 0.939 141 R CB 1.983 32.292 30.300 0.016 0.000 1.179 141 R HN 0.502 nan 8.270 nan 0.000 0.472 142 A N 1.928 124.772 122.820 0.041 0.000 2.276 142 A HA 0.471 4.794 4.320 0.004 0.000 0.316 142 A C -0.415 177.202 177.584 0.054 0.000 1.229 142 A CA -0.599 51.473 52.037 0.058 0.000 0.851 142 A CB 0.967 20.023 19.000 0.094 0.000 1.165 142 A HN 0.400 nan 8.150 nan 0.000 0.513 143 V N 4.655 124.596 119.914 0.044 0.000 2.318 143 V HA 0.271 4.394 4.120 0.004 0.000 0.271 143 V C -0.487 175.632 176.094 0.042 0.000 1.030 143 V CA 0.009 62.330 62.300 0.036 0.000 0.844 143 V CB 0.534 32.368 31.823 0.019 0.000 1.015 143 V HN 0.707 nan 8.190 nan 0.000 0.460 144 I N 4.220 124.827 120.570 0.062 0.000 2.312 144 I HA 0.343 4.515 4.170 0.004 0.000 0.290 144 I C 0.522 176.658 176.117 0.031 0.000 1.008 144 I CA 0.328 61.663 61.300 0.060 0.000 1.226 144 I CB 1.695 39.770 38.000 0.125 0.000 1.371 144 I HN 0.463 nan 8.210 nan 0.000 0.468 145 T N 7.551 122.100 114.554 -0.009 0.000 2.743 145 T HA 0.506 4.858 4.350 0.004 0.000 0.292 145 T C -0.036 174.614 174.700 -0.084 0.000 0.972 145 T CA -0.418 61.661 62.100 -0.036 0.000 0.967 145 T CB 0.415 69.253 68.868 -0.050 0.000 0.926 145 T HN 0.267 nan 8.240 nan 0.000 0.459 146 L N 3.992 125.191 121.223 -0.039 0.000 2.272 146 L HA 0.408 4.750 4.340 0.004 0.000 0.284 146 L C -0.003 176.812 176.870 -0.091 0.000 1.045 146 L CA -0.707 54.119 54.840 -0.023 0.000 0.842 146 L CB 0.673 42.865 42.059 0.221 0.000 1.224 146 L HN 0.540 nan 8.230 nan 0.000 0.430 147 D N 3.328 123.508 120.400 -0.367 0.000 2.472 147 D HA 0.473 5.115 4.640 0.004 0.000 0.234 147 D C -0.142 176.073 176.300 -0.142 0.000 1.088 147 D CA -0.148 53.726 54.000 -0.209 0.000 0.882 147 D CB 1.526 42.196 40.800 -0.218 0.000 1.037 147 D HN 0.547 nan 8.370 nan 0.000 0.520 148 G N 2.183 111.021 108.800 0.064 0.000 2.542 148 G HA2 0.423 4.385 3.960 0.004 0.000 0.311 148 G HA3 0.423 4.385 3.960 0.004 0.000 0.311 148 G C -0.691 174.247 174.900 0.063 0.000 1.298 148 G CA -0.899 44.310 45.100 0.182 0.000 0.973 148 G HN 0.323 nan 8.290 nan 0.000 0.487 149 K N 0.988 121.426 120.400 0.063 0.000 2.322 149 K HA 0.283 4.605 4.320 0.004 0.000 0.283 149 K C -0.475 176.135 176.600 0.017 0.000 1.042 149 K CA -0.611 55.700 56.287 0.040 0.000 0.958 149 K CB 0.366 32.886 32.500 0.033 0.000 0.984 149 K HN 0.452 nan 8.250 nan 0.000 0.473 150 Y N 5.334 125.556 120.300 -0.131 0.000 2.526 150 Y HA 0.235 4.787 4.550 0.003 0.000 0.330 150 Y C -1.033 174.840 175.900 -0.046 0.000 1.156 150 Y CA -0.181 57.812 58.100 -0.177 0.000 1.419 150 Y CB 0.366 38.703 38.460 -0.206 0.000 1.250 150 Y HN 0.453 nan 8.280 nan 0.000 0.540 151 L N 10.080 130.958 121.223 -0.574 0.000 2.345 151 L HA 0.380 4.722 4.340 0.004 0.000 0.274 151 L C -2.415 174.017 176.870 -0.729 0.000 0.999 151 L CA -2.121 52.403 54.840 -0.526 0.000 0.849 151 L CB 1.711 43.636 42.059 -0.223 0.000 1.220 151 L HN 0.554 nan 8.230 nan 0.000 0.422 152 P HA 0.136 nan 4.420 nan 0.000 0.275 152 P C -0.451 176.765 177.300 -0.140 0.000 1.228 152 P CA -0.209 62.610 63.100 -0.468 0.000 0.786 152 P CB 1.099 32.660 31.700 -0.231 0.000 0.927 153 T N 3.540 118.091 114.554 -0.005 0.000 2.733 153 T HA 0.288 4.640 4.350 0.004 0.000 0.294 153 T C 0.060 174.796 174.700 0.061 0.000 0.956 153 T CA -0.346 61.776 62.100 0.036 0.000 0.987 153 T CB 0.198 69.102 68.868 0.060 0.000 0.920 153 T HN 0.234 nan 8.240 nan 0.000 0.470 154 K N 3.630 124.073 120.400 0.070 0.000 2.207 154 K HA 0.558 4.880 4.320 0.004 0.000 0.255 154 K C -2.224 174.450 176.600 0.123 0.000 0.941 154 K CA -1.883 54.455 56.287 0.085 0.000 0.825 154 K CB 0.823 33.366 32.500 0.072 0.000 1.119 154 K HN 0.324 nan 8.250 nan 0.000 0.430 155 P HA -0.021 nan 4.420 nan 0.000 0.269 155 P C -0.953 176.429 177.300 0.137 0.000 1.211 155 P CA -0.001 63.121 63.100 0.036 0.000 0.781 155 P CB 0.234 31.918 31.700 -0.025 0.000 0.877 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574