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 2ivg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 4.734 125.309 120.570 0.008 0.000 2.880 2 I HA 0.109 4.281 4.170 0.004 0.000 0.296 2 I C -0.597 175.525 176.117 0.008 0.000 1.220 2 I CA 0.861 62.167 61.300 0.010 0.000 1.435 2 I CB 0.267 38.273 38.000 0.010 0.000 1.339 2 I HN 0.611 nan 8.210 nan 0.000 0.583 3 Q N 6.108 125.914 119.800 0.009 0.000 2.372 3 Q HA 0.489 4.832 4.340 0.004 0.000 0.273 3 Q C -1.121 174.883 176.000 0.007 0.000 1.078 3 Q CA -0.739 55.069 55.803 0.007 0.000 0.806 3 Q CB 2.147 30.889 28.738 0.007 0.000 1.332 3 Q HN 0.749 nan 8.270 nan 0.000 0.435 4 S N 0.975 116.677 115.700 0.004 0.000 2.569 4 S HA 0.645 5.117 4.470 0.004 0.000 0.280 4 S C -0.543 174.057 174.600 -0.000 0.000 1.111 4 S CA -0.876 57.325 58.200 0.002 0.000 0.887 4 S CB 2.408 65.609 63.200 0.002 0.000 1.095 4 S HN 0.353 nan 8.310 nan 0.000 0.476 5 Q N 0.874 120.672 119.800 -0.003 0.000 2.215 5 Q HA 0.514 4.856 4.340 0.004 0.000 0.256 5 Q C 0.610 176.607 176.000 -0.006 0.000 0.972 5 Q CA -0.537 55.264 55.803 -0.004 0.000 0.889 5 Q CB 1.730 30.464 28.738 -0.007 0.000 1.281 5 Q HN 0.931 nan 8.270 nan 0.000 0.456 6 I N -2.351 118.215 120.570 -0.006 0.000 4.327 6 I HA 0.366 4.538 4.170 0.004 0.000 0.331 6 I C 0.063 176.176 176.117 -0.007 0.000 1.348 6 I CA -0.237 61.059 61.300 -0.006 0.000 1.152 6 I CB 0.710 38.707 38.000 -0.005 0.000 1.151 6 I HN 0.238 nan 8.210 nan 0.000 0.410 7 N N 2.266 120.962 118.700 -0.007 0.000 2.491 7 N HA 0.274 5.016 4.740 0.004 0.000 0.274 7 N C 0.922 176.427 175.510 -0.009 0.000 1.023 7 N CA -0.803 52.243 53.050 -0.007 0.000 0.902 7 N CB 1.495 39.979 38.487 -0.006 0.000 1.267 7 N HN 0.274 nan 8.380 nan 0.000 0.503 8 R N 2.863 123.356 120.500 -0.011 0.000 2.159 8 R HA -0.090 4.252 4.340 0.004 0.000 0.237 8 R C 0.288 176.582 176.300 -0.011 0.000 1.131 8 R CA 1.034 57.126 56.100 -0.013 0.000 0.982 8 R CB -0.347 29.943 30.300 -0.016 0.000 0.868 8 R HN 0.367 nan 8.270 nan 0.000 0.453 9 N N 1.252 119.947 118.700 -0.009 0.000 2.205 9 N HA -0.115 4.627 4.740 0.004 0.000 0.186 9 N C 1.702 177.209 175.510 -0.005 0.000 1.015 9 N CA 1.179 54.225 53.050 -0.006 0.000 0.862 9 N CB -0.138 38.346 38.487 -0.005 0.000 0.986 9 N HN 0.247 nan 8.380 nan 0.000 0.429 10 I N 1.076 121.643 120.570 -0.005 0.000 2.142 10 I HA -0.185 3.988 4.170 0.004 0.000 0.240 10 I C 2.149 178.263 176.117 -0.004 0.000 1.078 10 I CA 1.178 62.476 61.300 -0.004 0.000 1.343 10 I CB -0.788 37.210 38.000 -0.004 0.000 1.046 10 I HN 0.111 nan 8.210 nan 0.000 0.405 11 R N 0.505 121.000 120.500 -0.007 0.000 2.115 11 R HA 0.022 4.364 4.340 0.004 0.000 0.226 11 R C 2.290 178.586 176.300 -0.008 0.000 1.100 11 R CA 0.706 56.801 56.100 -0.009 0.000 0.980 11 R CB -0.528 29.763 30.300 -0.015 0.000 0.875 11 R HN 0.405 nan 8.270 nan 0.000 0.445 12 L N 0.531 121.749 121.223 -0.008 0.000 2.109 12 L HA -0.148 4.194 4.340 0.004 0.000 0.207 12 L C 1.752 178.622 176.870 0.000 0.000 1.086 12 L CA 1.066 55.903 54.840 -0.006 0.000 0.760 12 L CB -0.461 41.594 42.059 -0.008 0.000 0.910 12 L HN 0.019 nan 8.230 nan 0.000 0.437 13 D N 0.317 120.717 120.400 0.000 0.000 2.123 13 D HA -0.197 4.445 4.640 0.004 0.000 0.196 13 D C 2.073 178.376 176.300 0.005 0.000 0.992 13 D CA 1.100 55.101 54.000 0.002 0.000 0.833 13 D CB -0.189 40.611 40.800 0.001 0.000 0.954 13 D HN 0.115 nan 8.370 nan 0.000 0.455 14 L N 1.062 122.287 121.223 0.004 0.000 2.042 14 L HA -0.125 4.217 4.340 0.004 0.000 0.210 14 L C 2.136 179.013 176.870 0.012 0.000 1.076 14 L CA 1.905 56.749 54.840 0.006 0.000 0.749 14 L CB -0.971 41.090 42.059 0.004 0.000 0.893 14 L HN -0.007 nan 8.230 nan 0.000 0.432 15 A N -0.649 122.179 122.820 0.012 0.000 1.892 15 A HA -0.273 4.049 4.320 0.004 0.000 0.218 15 A C 2.026 179.628 177.584 0.031 0.000 1.188 15 A CA 2.118 54.169 52.037 0.024 0.000 0.631 15 A CB -0.984 18.026 19.000 0.017 0.000 0.822 15 A HN 0.571 nan 8.150 nan 0.000 0.447 16 D N -0.080 120.333 120.400 0.021 0.000 2.117 16 D HA -0.066 4.576 4.640 0.004 0.000 0.197 16 D C 2.254 178.564 176.300 0.017 0.000 0.987 16 D CA 1.572 55.584 54.000 0.021 0.000 0.829 16 D CB -0.516 40.293 40.800 0.014 0.000 0.961 16 D HN 0.445 nan 8.370 nan 0.000 0.460 17 A N 0.755 123.583 122.820 0.012 0.000 1.902 17 A HA -0.141 4.181 4.320 0.004 0.000 0.217 17 A C 2.399 179.988 177.584 0.007 0.000 1.181 17 A CA 0.893 52.934 52.037 0.008 0.000 0.623 17 A CB -0.724 18.280 19.000 0.006 0.000 0.818 17 A HN 0.190 nan 8.150 nan 0.000 0.443 18 I N -0.320 120.259 120.570 0.014 0.000 2.226 18 I HA -0.261 3.911 4.170 0.004 0.000 0.245 18 I C 2.340 178.461 176.117 0.008 0.000 1.100 18 I CA 1.130 62.439 61.300 0.015 0.000 1.374 18 I CB -0.263 37.758 38.000 0.035 0.000 1.057 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 L N -0.317 120.921 121.223 0.024 0.000 2.093 19 L HA -0.216 4.126 4.340 0.004 0.000 0.208 19 L C 2.534 179.398 176.870 -0.010 0.000 1.085 19 L CA 0.805 55.654 54.840 0.016 0.000 0.755 19 L CB -0.485 41.605 42.059 0.052 0.000 0.904 19 L HN 0.290 nan 8.230 nan 0.000 0.435 20 L N -0.565 120.656 121.223 -0.003 0.000 2.017 20 L HA -0.207 4.135 4.340 0.004 0.000 0.208 20 L C 2.781 179.639 176.870 -0.019 0.000 1.073 20 L CA 1.997 56.832 54.840 -0.009 0.000 0.745 20 L CB -0.625 41.432 42.059 -0.003 0.000 0.894 20 L HN 0.165 nan 8.230 nan 0.000 0.432 21 S N -0.693 114.996 115.700 -0.019 0.000 2.359 21 S HA -0.308 4.164 4.470 0.004 0.000 0.224 21 S C 2.235 176.809 174.600 -0.043 0.000 1.035 21 S CA 1.882 60.067 58.200 -0.025 0.000 1.018 21 S CB -0.419 62.770 63.200 -0.019 0.000 0.876 21 S HN 0.539 nan 8.310 nan 0.000 0.448 22 K N 0.510 120.872 120.400 -0.063 0.000 2.063 22 K HA -0.091 4.231 4.320 0.004 0.000 0.208 22 K C 2.147 178.687 176.600 -0.100 0.000 1.048 22 K CA 1.397 57.619 56.287 -0.109 0.000 0.928 22 K CB -0.574 31.816 32.500 -0.183 0.000 0.713 22 K HN 0.414 nan 8.250 nan 0.000 0.442 23 A N 1.311 124.087 122.820 -0.074 0.000 1.898 23 A HA -0.135 4.188 4.320 0.004 0.000 0.216 23 A C 1.889 179.449 177.584 -0.041 0.000 1.181 23 A CA 1.554 53.558 52.037 -0.055 0.000 0.620 23 A CB -0.326 18.654 19.000 -0.034 0.000 0.819 23 A HN 0.325 nan 8.150 nan 0.000 0.442 24 K N -0.178 120.201 120.400 -0.034 0.000 2.147 24 K HA -0.105 4.218 4.320 0.004 0.000 0.205 24 K C 1.517 178.100 176.600 -0.028 0.000 1.049 24 K CA 1.531 57.803 56.287 -0.025 0.000 0.936 24 K CB -0.113 32.375 32.500 -0.020 0.000 0.722 24 K HN 0.411 nan 8.250 nan 0.000 0.446 25 K N 0.464 120.841 120.400 -0.037 0.000 2.404 25 K HA -0.032 4.290 4.320 0.004 0.000 0.194 25 K C -0.216 176.358 176.600 -0.044 0.000 1.023 25 K CA 0.195 56.459 56.287 -0.037 0.000 1.094 25 K CB 0.305 32.781 32.500 -0.039 0.000 0.841 25 K HN 0.006 nan 8.250 nan 0.000 0.523 26 D N 0.974 121.344 120.400 -0.051 0.000 2.708 26 D HA -0.161 4.481 4.640 0.004 0.000 0.236 26 D C -1.133 175.127 176.300 -0.066 0.000 1.146 26 D CA 0.377 54.345 54.000 -0.053 0.000 0.662 26 D CB -0.728 40.051 40.800 -0.034 0.000 1.059 26 D HN -0.058 nan 8.370 nan 0.000 0.428 27 L N 0.434 121.599 121.223 -0.096 0.000 2.399 27 L HA 0.499 4.841 4.340 0.004 0.000 0.266 27 L C 1.113 177.875 176.870 -0.180 0.000 1.114 27 L CA -0.377 54.392 54.840 -0.119 0.000 0.804 27 L CB 1.360 43.342 42.059 -0.128 0.000 1.146 27 L HN 0.269 nan 8.230 nan 0.000 0.451 28 S N 0.484 116.097 115.700 -0.146 0.000 2.651 28 S HA 0.448 4.920 4.470 0.004 0.000 0.291 28 S C 1.050 175.542 174.600 -0.180 0.000 1.141 28 S CA -0.530 57.580 58.200 -0.150 0.000 1.027 28 S CB 0.525 63.707 63.200 -0.029 0.000 1.043 28 S HN 0.378 nan 8.310 nan 0.000 0.530 29 F N 0.991 120.946 119.950 0.008 0.000 2.134 29 F HA -0.015 4.514 4.527 0.004 0.000 0.299 29 F C 2.869 178.676 175.800 0.012 0.000 1.097 29 F CA 1.388 59.393 58.000 0.008 0.000 1.264 29 F CB -0.761 38.243 39.000 0.007 0.000 1.001 29 F HN 0.790 nan 8.300 nan 0.000 0.479 30 A N 0.730 123.653 122.820 0.171 0.000 1.892 30 A HA -0.293 4.029 4.320 0.004 0.000 0.218 30 A C 2.160 179.783 177.584 0.066 0.000 1.188 30 A CA 2.215 54.313 52.037 0.101 0.000 0.631 30 A CB -0.998 18.045 19.000 0.072 0.000 0.822 30 A HN 0.592 nan 8.150 nan 0.000 0.447 31 E N -0.396 119.827 120.200 0.038 0.000 2.158 31 E HA -0.086 4.266 4.350 0.004 0.000 0.191 31 E C 1.884 178.496 176.600 0.021 0.000 0.982 31 E CA 1.031 57.442 56.400 0.019 0.000 0.823 31 E CB -0.432 29.267 29.700 -0.002 0.000 0.766 31 E HN 0.614 nan 8.360 nan 0.000 0.468 32 I N 1.800 122.384 120.570 0.023 0.000 2.286 32 I HA -0.225 3.947 4.170 0.004 0.000 0.248 32 I C 2.584 178.736 176.117 0.059 0.000 1.115 32 I CA 1.279 62.598 61.300 0.031 0.000 1.392 32 I CB -0.218 37.800 38.000 0.030 0.000 1.065 32 I HN 0.238 nan 8.210 nan 0.000 0.418 33 A N -0.504 122.366 122.820 0.083 0.000 2.119 33 A HA -0.119 4.203 4.320 0.004 0.000 0.216 33 A C 0.895 178.514 177.584 0.058 0.000 1.152 33 A CA 0.259 52.346 52.037 0.084 0.000 0.708 33 A CB -0.564 18.497 19.000 0.102 0.000 0.805 33 A HN 0.390 nan 8.150 nan 0.000 0.460 34 D N -1.304 119.123 120.400 0.045 0.000 2.425 34 D HA 0.380 5.022 4.640 0.004 0.000 0.247 34 D C 1.229 177.545 176.300 0.027 0.000 1.147 34 D CA 1.571 55.590 54.000 0.032 0.000 0.879 34 D CB 0.237 41.051 40.800 0.024 0.000 1.179 34 D HN 0.468 nan 8.370 nan 0.000 0.456 35 G N 2.430 111.243 108.800 0.022 0.000 2.175 35 G HA2 -0.290 3.672 3.960 0.004 0.000 0.244 35 G HA3 -0.290 3.672 3.960 0.004 0.000 0.244 35 G C 1.163 176.075 174.900 0.020 0.000 0.982 35 G CA 0.431 45.542 45.100 0.017 0.000 0.641 35 G HN 0.584 nan 8.290 nan 0.000 0.527 36 T N -0.244 114.327 114.554 0.027 0.000 3.037 36 T HA 0.409 4.761 4.350 0.004 0.000 0.252 36 T C 2.161 176.872 174.700 0.019 0.000 1.073 36 T CA 2.096 64.216 62.100 0.033 0.000 1.091 36 T CB -0.403 68.498 68.868 0.055 0.000 0.935 36 T HN 2.007 nan 8.240 nan 0.000 0.488 37 G N 1.238 110.045 108.800 0.011 0.000 2.168 37 G HA2 -0.222 3.740 3.960 0.004 0.000 0.263 37 G HA3 -0.222 3.740 3.960 0.004 0.000 0.263 37 G C 0.011 174.899 174.900 -0.019 0.000 0.977 37 G CA 0.479 45.576 45.100 -0.006 0.000 0.659 37 G HN 0.536 nan 8.290 nan 0.000 0.533 38 L N -0.009 121.216 121.223 0.004 0.000 2.342 38 L HA 0.801 5.143 4.340 0.004 0.000 0.271 38 L C 0.970 177.866 176.870 0.043 0.000 1.008 38 L CA -0.857 53.980 54.840 -0.005 0.000 0.818 38 L CB 1.868 43.949 42.059 0.035 0.000 1.296 38 L HN 0.244 nan 8.230 nan 0.000 0.427 39 A N 1.063 123.905 122.820 0.036 0.000 2.531 39 A HA 0.008 4.330 4.320 0.004 0.000 0.236 39 A C 1.205 178.850 177.584 0.102 0.000 1.062 39 A CA 0.101 52.172 52.037 0.057 0.000 0.760 39 A CB 0.169 19.194 19.000 0.042 0.000 0.995 39 A HN 0.982 nan 8.150 nan 0.000 0.501 40 E N 1.713 121.955 120.200 0.070 0.000 2.086 40 E HA -0.275 4.077 4.350 0.004 0.000 0.200 40 E C 2.108 178.734 176.600 0.043 0.000 1.012 40 E CA 1.757 58.198 56.400 0.069 0.000 0.812 40 E CB -0.164 29.570 29.700 0.056 0.000 0.743 40 E HN 0.842 nan 8.360 nan 0.000 0.453 41 A N 0.210 123.047 122.820 0.028 0.000 1.933 41 A HA -0.180 4.142 4.320 0.004 0.000 0.218 41 A C 1.959 179.553 177.584 0.016 0.000 1.175 41 A CA 1.255 53.285 52.037 -0.011 0.000 0.628 41 A CB -0.761 18.232 19.000 -0.012 0.000 0.814 41 A HN 0.473 nan 8.150 nan 0.000 0.444 42 F N 0.449 120.377 119.950 -0.037 0.000 2.113 42 F HA -0.124 4.406 4.527 0.005 0.000 0.297 42 F C 2.276 178.068 175.800 -0.014 0.000 1.103 42 F CA 1.956 59.943 58.000 -0.021 0.000 1.248 42 F CB -0.150 38.841 39.000 -0.015 0.000 0.999 42 F HN 0.030 nan 8.300 nan 0.000 0.475 43 V N -0.257 119.753 119.914 0.159 0.000 2.343 43 V HA -0.308 3.814 4.120 0.004 0.000 0.247 43 V C 2.288 178.372 176.094 -0.015 0.000 1.051 43 V CA 2.358 64.712 62.300 0.090 0.000 1.036 43 V CB -1.193 30.716 31.823 0.143 0.000 0.654 43 V HN 0.416 nan 8.190 nan 0.000 0.451 44 T N 0.612 115.141 114.554 -0.040 0.000 2.652 44 T HA -0.204 4.148 4.350 0.004 0.000 0.267 44 T C 2.118 176.703 174.700 -0.192 0.000 1.039 44 T CA 1.756 63.766 62.100 -0.149 0.000 1.153 44 T CB -0.549 68.095 68.868 -0.373 0.000 0.863 44 T HN 0.577 nan 8.240 nan 0.000 0.428 45 A N 1.536 124.222 122.820 -0.224 0.000 1.917 45 A HA -0.022 4.300 4.320 0.004 0.000 0.219 45 A C 2.631 180.069 177.584 -0.242 0.000 1.182 45 A CA 2.171 54.062 52.037 -0.244 0.000 0.633 45 A CB -1.162 17.669 19.000 -0.282 0.000 0.819 45 A HN 0.545 nan 8.150 nan 0.000 0.448 46 A N -0.379 122.267 122.820 -0.291 0.000 1.898 46 A HA 0.001 4.323 4.320 0.004 0.000 0.216 46 A C 2.155 179.683 177.584 -0.094 0.000 1.181 46 A CA 1.412 53.320 52.037 -0.214 0.000 0.620 46 A CB -0.610 18.270 19.000 -0.200 0.000 0.819 46 A HN 0.485 nan 8.150 nan 0.000 0.442 47 L N -0.601 120.596 121.223 -0.044 0.000 2.079 47 L HA -0.159 4.183 4.340 0.004 0.000 0.210 47 L C 1.829 178.702 176.870 0.006 0.000 1.081 47 L CA 0.997 55.849 54.840 0.021 0.000 0.752 47 L CB -0.512 41.616 42.059 0.115 0.000 0.896 47 L HN 0.351 nan 8.230 nan 0.000 0.433 48 L N -0.290 120.913 121.223 -0.033 0.000 2.627 48 L HA 0.195 4.537 4.340 0.004 0.000 0.232 48 L C 1.309 178.147 176.870 -0.054 0.000 1.150 48 L CA 0.407 55.223 54.840 -0.040 0.000 0.917 48 L CB -0.497 41.518 42.059 -0.074 0.000 1.104 48 L HN 0.476 nan 8.230 nan 0.000 0.445 49 G N -0.038 108.725 108.800 -0.061 0.000 2.136 49 G HA2 -0.240 3.722 3.960 0.004 0.000 0.242 49 G HA3 -0.240 3.722 3.960 0.004 0.000 0.242 49 G C 0.744 175.599 174.900 -0.075 0.000 0.989 49 G CA 0.055 45.121 45.100 -0.057 0.000 0.682 49 G HN 0.371 nan 8.290 nan 0.000 0.522 50 Q N -0.907 118.827 119.800 -0.111 0.000 2.247 50 Q HA 0.258 4.600 4.340 0.004 0.000 0.211 50 Q C 0.896 176.800 176.000 -0.160 0.000 0.861 50 Q CA 0.742 56.473 55.803 -0.120 0.000 0.949 50 Q CB 0.776 29.442 28.738 -0.120 0.000 1.115 50 Q HN 0.669 nan 8.270 nan 0.000 0.507 51 Q N -0.701 118.969 119.800 -0.218 0.000 2.565 51 Q HA 0.727 5.069 4.340 0.004 0.000 0.294 51 Q C -1.351 174.546 176.000 -0.172 0.000 1.005 51 Q CA -0.666 54.965 55.803 -0.287 0.000 0.771 51 Q CB 2.045 30.299 28.738 -0.807 0.000 1.486 51 Q HN 0.044 nan 8.270 nan 0.000 0.422 52 A N 1.173 123.960 122.820 -0.055 0.000 2.324 52 A HA 0.759 5.081 4.320 0.004 0.000 0.330 52 A C -0.741 176.919 177.584 0.128 0.000 1.165 52 A CA -0.529 51.526 52.037 0.029 0.000 0.813 52 A CB 0.615 19.651 19.000 0.059 0.000 1.197 52 A HN 0.546 nan 8.150 nan 0.000 0.484 53 L N 3.044 124.327 121.223 0.100 0.000 2.307 53 L HA 0.375 4.717 4.340 0.004 0.000 0.282 53 L C -2.044 174.892 176.870 0.109 0.000 1.051 53 L CA -1.975 52.954 54.840 0.148 0.000 0.804 53 L CB 1.597 43.715 42.059 0.098 0.000 1.197 53 L HN 0.479 nan 8.230 nan 0.000 0.431 54 P HA 0.010 nan 4.420 nan 0.000 0.269 54 P C 0.207 177.535 177.300 0.047 0.000 1.217 54 P CA -0.106 63.030 63.100 0.060 0.000 0.783 54 P CB 0.717 32.441 31.700 0.042 0.000 0.898 55 A N 1.794 124.634 122.820 0.033 0.000 1.892 55 A HA -0.250 4.072 4.320 0.004 0.000 0.218 55 A C 1.760 179.359 177.584 0.025 0.000 1.188 55 A CA 2.213 54.266 52.037 0.026 0.000 0.631 55 A CB -1.426 17.585 19.000 0.018 0.000 0.822 55 A HN 0.506 nan 8.150 nan 0.000 0.447 56 D N -0.097 120.317 120.400 0.022 0.000 2.104 56 D HA -0.062 4.580 4.640 0.004 0.000 0.194 56 D C 2.268 178.584 176.300 0.027 0.000 0.994 56 D CA 1.649 55.661 54.000 0.020 0.000 0.830 56 D CB -0.557 40.252 40.800 0.015 0.000 0.959 56 D HN 0.432 nan 8.370 nan 0.000 0.452 57 A N 1.023 123.865 122.820 0.036 0.000 1.908 57 A HA -0.105 4.217 4.320 0.004 0.000 0.218 57 A C 2.322 179.935 177.584 0.048 0.000 1.181 57 A CA 2.516 54.583 52.037 0.049 0.000 0.627 57 A CB -0.862 18.183 19.000 0.074 0.000 0.818 57 A HN 0.246 nan 8.150 nan 0.000 0.445 58 A N -0.376 122.471 122.820 0.045 0.000 1.902 58 A HA -0.183 4.139 4.320 0.004 0.000 0.217 58 A C 2.270 179.870 177.584 0.027 0.000 1.181 58 A CA 1.624 53.683 52.037 0.037 0.000 0.623 58 A CB -0.477 18.542 19.000 0.033 0.000 0.818 58 A HN 0.559 nan 8.150 nan 0.000 0.443 59 R N -1.320 119.194 120.500 0.024 0.000 2.073 59 R HA -0.077 4.265 4.340 0.004 0.000 0.234 59 R C 2.162 178.472 176.300 0.017 0.000 1.134 59 R CA 1.380 57.490 56.100 0.018 0.000 0.952 59 R CB -0.569 29.739 30.300 0.015 0.000 0.850 59 R HN 0.483 nan 8.270 nan 0.000 0.433 60 L N 0.870 122.105 121.223 0.021 0.000 1.970 60 L HA -0.190 4.152 4.340 0.004 0.000 0.212 60 L C 2.414 179.297 176.870 0.020 0.000 1.071 60 L CA 1.681 56.533 54.840 0.020 0.000 0.751 60 L CB -0.455 41.618 42.059 0.023 0.000 0.889 60 L HN 0.107 nan 8.230 nan 0.000 0.432 61 V N -2.620 117.310 119.914 0.028 0.000 2.515 61 V HA -0.057 4.066 4.120 0.004 0.000 0.250 61 V C 2.283 178.389 176.094 0.018 0.000 1.058 61 V CA 1.684 64.001 62.300 0.028 0.000 1.064 61 V CB -1.906 29.942 31.823 0.042 0.000 0.675 61 V HN 0.449 nan 8.190 nan 0.000 0.461 62 G N -0.123 108.687 108.800 0.018 0.000 2.408 62 G HA2 -0.074 3.888 3.960 0.004 0.000 0.217 62 G HA3 -0.074 3.888 3.960 0.004 0.000 0.217 62 G C 1.696 176.601 174.900 0.008 0.000 1.150 62 G CA 1.061 46.169 45.100 0.012 0.000 0.776 62 G HN 0.889 nan 8.290 nan 0.000 0.542 63 A N 0.752 123.576 122.820 0.008 0.000 1.929 63 A HA 0.097 4.419 4.320 0.004 0.000 0.216 63 A C 2.277 179.862 177.584 0.001 0.000 1.176 63 A CA 1.711 53.750 52.037 0.004 0.000 0.628 63 A CB -0.258 18.746 19.000 0.005 0.000 0.816 63 A HN 0.353 nan 8.150 nan 0.000 0.444 64 K N -0.613 119.788 120.400 0.001 0.000 2.097 64 K HA 0.024 4.346 4.320 0.004 0.000 0.206 64 K C 1.211 177.804 176.600 -0.011 0.000 1.049 64 K CA 1.186 57.470 56.287 -0.004 0.000 0.933 64 K CB -0.215 32.283 32.500 -0.003 0.000 0.717 64 K HN 0.430 nan 8.250 nan 0.000 0.442 65 L N 0.517 121.735 121.223 -0.007 0.000 2.607 65 L HA 0.054 4.396 4.340 0.004 0.000 0.228 65 L C -0.576 176.289 176.870 -0.008 0.000 1.123 65 L CA -0.116 54.717 54.840 -0.012 0.000 0.890 65 L CB 0.160 42.214 42.059 -0.009 0.000 1.103 65 L HN 0.131 nan 8.230 nan 0.000 0.468 66 D N 1.060 121.458 120.400 -0.005 0.000 2.699 66 D HA -0.169 4.473 4.640 0.004 0.000 0.239 66 D C -0.155 176.144 176.300 -0.001 0.000 1.136 66 D CA 0.849 54.847 54.000 -0.003 0.000 0.668 66 D CB -1.163 39.634 40.800 -0.005 0.000 1.060 66 D HN 0.201 nan 8.370 nan 0.000 0.429 67 L N 0.528 121.751 121.223 0.001 0.000 2.418 67 L HA 0.251 4.593 4.340 0.004 0.000 0.265 67 L C 1.354 178.226 176.870 0.003 0.000 1.143 67 L CA -0.762 54.080 54.840 0.003 0.000 0.809 67 L CB 0.584 42.647 42.059 0.006 0.000 1.124 67 L HN 0.030 nan 8.230 nan 0.000 0.456 68 D N 0.380 120.782 120.400 0.003 0.000 2.398 68 D HA 0.004 4.646 4.640 0.004 0.000 0.247 68 D C 0.615 176.917 176.300 0.004 0.000 1.227 68 D CA -0.400 53.602 54.000 0.003 0.000 0.980 68 D CB 0.685 41.486 40.800 0.002 0.000 1.106 68 D HN 0.340 nan 8.370 nan 0.000 0.493 69 E N -0.386 119.817 120.200 0.004 0.000 2.150 69 E HA -0.116 4.236 4.350 0.004 0.000 0.193 69 E C 1.230 177.833 176.600 0.005 0.000 0.985 69 E CA 0.841 57.245 56.400 0.005 0.000 0.814 69 E CB -0.164 29.538 29.700 0.004 0.000 0.752 69 E HN 0.491 nan 8.360 nan 0.000 0.466 70 D N 0.174 120.576 120.400 0.004 0.000 2.144 70 D HA -0.050 4.593 4.640 0.004 0.000 0.200 70 D C 1.972 178.275 176.300 0.005 0.000 0.978 70 D CA 0.787 54.790 54.000 0.004 0.000 0.833 70 D CB -0.129 40.673 40.800 0.003 0.000 0.961 70 D HN -0.021 nan 8.370 nan 0.000 0.470 71 S N 0.241 115.944 115.700 0.005 0.000 2.368 71 S HA -0.054 4.418 4.470 0.004 0.000 0.224 71 S C 2.177 176.782 174.600 0.008 0.000 1.029 71 S CA 0.438 58.642 58.200 0.006 0.000 0.988 71 S CB -0.080 63.123 63.200 0.006 0.000 0.838 71 S HN 0.267 nan 8.310 nan 0.000 0.462 72 I N 1.001 121.576 120.570 0.009 0.000 2.286 72 I HA -0.169 4.003 4.170 0.004 0.000 0.248 72 I C 2.283 178.407 176.117 0.013 0.000 1.115 72 I CA 0.782 62.089 61.300 0.012 0.000 1.392 72 I CB -0.276 37.731 38.000 0.012 0.000 1.065 72 I HN 0.232 nan 8.210 nan 0.000 0.418 73 L N 0.706 121.935 121.223 0.010 0.000 2.056 73 L HA -0.158 4.184 4.340 0.004 0.000 0.207 73 L C 2.295 179.171 176.870 0.009 0.000 1.078 73 L CA 1.753 56.599 54.840 0.010 0.000 0.749 73 L CB -0.420 41.643 42.059 0.008 0.000 0.901 73 L HN 0.120 nan 8.230 nan 0.000 0.433 74 L N -1.130 120.097 121.223 0.007 0.000 2.079 74 L HA -0.253 4.089 4.340 0.004 0.000 0.210 74 L C 2.449 179.322 176.870 0.005 0.000 1.081 74 L CA 1.203 56.045 54.840 0.005 0.000 0.752 74 L CB -0.556 41.505 42.059 0.003 0.000 0.896 74 L HN 0.306 nan 8.230 nan 0.000 0.433 75 L N -0.759 120.469 121.223 0.008 0.000 2.353 75 L HA -0.215 4.127 4.340 0.004 0.000 0.220 75 L C 2.295 179.174 176.870 0.016 0.000 1.133 75 L CA 1.006 55.852 54.840 0.009 0.000 0.798 75 L CB -0.299 41.770 42.059 0.016 0.000 0.922 75 L HN 0.389 nan 8.230 nan 0.000 0.445 76 Q N -1.062 118.749 119.800 0.019 0.000 2.408 76 Q HA 0.121 4.463 4.340 0.004 0.000 0.205 76 Q C 0.490 176.504 176.000 0.022 0.000 0.919 76 Q CA 0.004 55.823 55.803 0.026 0.000 0.932 76 Q CB 0.291 29.044 28.738 0.025 0.000 1.058 76 Q HN 0.461 nan 8.270 nan 0.000 0.517 77 M N 1.327 120.935 119.600 0.013 0.000 2.238 77 M HA 0.090 4.572 4.480 0.004 0.000 0.347 77 M C -0.113 176.192 176.300 0.008 0.000 1.173 77 M CA -0.165 55.141 55.300 0.009 0.000 1.147 77 M CB 0.660 33.262 32.600 0.004 0.000 1.547 77 M HN -0.006 nan 8.290 nan 0.000 0.455 78 I N 5.450 126.026 120.570 0.010 0.000 2.517 78 I HA 0.145 4.317 4.170 0.004 0.000 0.285 78 I C -1.774 174.341 176.117 -0.003 0.000 1.106 78 I CA -2.280 59.026 61.300 0.009 0.000 1.402 78 I CB -0.482 37.526 38.000 0.013 0.000 1.399 78 I HN 0.349 nan 8.210 nan 0.000 0.535 79 P HA 0.114 nan 4.420 nan 0.000 0.276 79 P C -0.526 176.763 177.300 -0.018 0.000 1.252 79 P CA -0.738 62.351 63.100 -0.020 0.000 0.802 79 P CB 1.504 33.183 31.700 -0.035 0.000 1.035 80 L N 3.040 124.252 121.223 -0.018 0.000 2.334 80 L HA 0.226 4.568 4.340 0.004 0.000 0.286 80 L C 0.562 177.417 176.870 -0.024 0.000 1.108 80 L CA -0.168 54.661 54.840 -0.018 0.000 0.875 80 L CB -0.888 41.162 42.059 -0.014 0.000 1.246 80 L HN 0.409 nan 8.230 nan 0.000 0.439 81 R N 3.162 123.645 120.500 -0.028 0.000 2.615 81 R HA 0.605 4.947 4.340 0.004 0.000 0.270 81 R C 0.115 176.395 176.300 -0.034 0.000 1.081 81 R CA 0.089 56.167 56.100 -0.037 0.000 1.154 81 R CB 0.807 31.083 30.300 -0.041 0.000 1.063 81 R HN 0.850 nan 8.270 nan 0.000 0.519 82 G N 0.273 109.050 108.800 -0.039 0.000 2.372 82 G HA2 -0.112 3.850 3.960 0.004 0.000 0.207 82 G HA3 -0.112 3.850 3.960 0.004 0.000 0.207 82 G C 0.176 175.056 174.900 -0.033 0.000 1.473 82 G CA -0.419 44.661 45.100 -0.034 0.000 1.183 82 G HN 0.839 nan 8.290 nan 0.000 0.607 83 C N 1.057 120.335 119.300 -0.037 0.000 2.563 83 C HA 0.562 5.024 4.460 0.004 0.000 0.268 83 C C 1.337 176.312 174.990 -0.025 0.000 1.365 83 C CA -0.400 58.597 59.018 -0.035 0.000 1.754 83 C CB -1.141 26.572 27.740 -0.046 0.000 1.932 83 C HN 0.581 nan 8.230 nan 0.000 0.536 84 I N 2.767 123.323 120.570 -0.024 0.000 2.416 84 I HA 0.160 4.332 4.170 0.004 0.000 0.288 84 I C 1.357 177.462 176.117 -0.020 0.000 1.051 84 I CA 0.297 61.585 61.300 -0.020 0.000 1.375 84 I CB 0.838 38.822 38.000 -0.026 0.000 1.407 84 I HN 0.194 nan 8.210 nan 0.000 0.516 85 D N 3.873 124.263 120.400 -0.016 0.000 2.092 85 D HA -0.227 4.415 4.640 0.004 0.000 0.193 85 D C 0.605 176.894 176.300 -0.019 0.000 0.994 85 D CA 1.638 55.630 54.000 -0.014 0.000 0.828 85 D CB 0.262 41.056 40.800 -0.010 0.000 0.963 85 D HN 0.579 nan 8.370 nan 0.000 0.450 86 D N -1.505 118.879 120.400 -0.025 0.000 2.846 86 D HA 0.233 4.875 4.640 0.004 0.000 0.279 86 D C 0.041 176.315 176.300 -0.044 0.000 1.222 86 D CA -0.310 53.673 54.000 -0.028 0.000 0.769 86 D CB -0.122 40.664 40.800 -0.023 0.000 1.299 86 D HN 0.175 nan 8.370 nan 0.000 0.537 87 R N -0.253 120.219 120.500 -0.047 0.000 1.706 87 R HA -0.211 4.131 4.340 0.004 0.000 0.091 87 R C 0.038 176.254 176.300 -0.140 0.000 0.932 87 R CA 1.443 57.505 56.100 -0.063 0.000 1.944 87 R CB -1.402 28.872 30.300 -0.044 0.000 0.506 87 R HN 0.303 nan 8.270 nan 0.000 0.707 88 I N 3.010 123.469 120.570 -0.184 0.000 2.354 88 I HA 0.322 4.494 4.170 0.004 0.000 0.292 88 I C -2.070 173.955 176.117 -0.153 0.000 0.989 88 I CA -3.233 57.856 61.300 -0.352 0.000 1.188 88 I CB 0.608 38.416 38.000 -0.320 0.000 1.342 88 I HN -0.047 nan 8.210 nan 0.000 0.457 89 P HA 0.154 nan 4.420 nan 0.000 0.268 89 P C 0.947 178.310 177.300 0.105 0.000 1.205 89 P CA -0.030 63.095 63.100 0.041 0.000 0.771 89 P CB 0.495 32.257 31.700 0.102 0.000 0.858 90 T N -2.058 112.528 114.554 0.052 0.000 3.044 90 T HA 0.007 4.359 4.350 0.004 0.000 0.255 90 T C 0.511 175.235 174.700 0.039 0.000 1.073 90 T CA 0.190 62.302 62.100 0.020 0.000 1.125 90 T CB -0.543 68.322 68.868 -0.005 0.000 0.908 90 T HN 0.316 nan 8.240 nan 0.000 0.480 91 D N 2.865 123.311 120.400 0.076 0.000 2.383 91 D HA 0.234 4.877 4.640 0.004 0.000 0.252 91 D C -1.576 174.802 176.300 0.130 0.000 1.166 91 D CA -2.155 51.894 54.000 0.082 0.000 0.879 91 D CB 1.485 42.333 40.800 0.081 0.000 1.164 91 D HN -0.029 nan 8.370 nan 0.000 0.462 92 P HA -0.148 nan 4.420 nan 0.000 0.216 92 P C 1.112 178.505 177.300 0.154 0.000 1.153 92 P CA 1.305 64.478 63.100 0.122 0.000 0.858 92 P CB 0.126 31.864 31.700 0.063 0.000 0.789 93 T N -0.894 113.740 114.554 0.133 0.000 2.684 93 T HA -0.148 4.205 4.350 0.004 0.000 0.267 93 T C 1.831 176.683 174.700 0.254 0.000 1.036 93 T CA 1.521 63.715 62.100 0.157 0.000 1.148 93 T CB -0.766 68.190 68.868 0.146 0.000 0.863 93 T HN 0.104 nan 8.240 nan 0.000 0.436 94 M N -0.423 119.323 119.600 0.244 0.000 2.200 94 M HA -0.005 4.477 4.480 0.004 0.000 0.265 94 M C 2.192 178.669 176.300 0.296 0.000 1.066 94 M CA 1.392 56.866 55.300 0.290 0.000 1.127 94 M CB -0.426 32.274 32.600 0.166 0.000 1.379 94 M HN 0.226 nan 8.290 nan 0.000 0.420 95 Y N 1.383 121.771 120.300 0.147 0.000 2.207 95 Y HA -0.262 4.287 4.550 -0.003 0.000 0.287 95 Y C 2.369 178.350 175.900 0.136 0.000 1.156 95 Y CA 1.640 59.824 58.100 0.140 0.000 1.182 95 Y CB -0.073 38.435 38.460 0.080 0.000 0.979 95 Y HN 0.055 nan 8.280 nan 0.000 0.521 96 R N -0.208 120.310 120.500 0.029 0.000 2.117 96 R HA -0.204 4.138 4.340 0.004 0.000 0.243 96 R C 2.094 178.200 176.300 -0.324 0.000 1.143 96 R CA 1.774 57.764 56.100 -0.183 0.000 0.968 96 R CB -1.593 28.517 30.300 -0.316 0.000 0.863 96 R HN 0.451 nan 8.270 nan 0.000 0.444 97 F N -0.789 119.144 119.950 -0.027 0.000 2.186 97 F HA -0.182 4.345 4.527 0.001 0.000 0.299 97 F C 2.372 178.130 175.800 -0.070 0.000 1.090 97 F CA 1.015 58.997 58.000 -0.030 0.000 1.307 97 F CB -0.747 38.253 39.000 -0.000 0.000 1.019 97 F HN 0.016 nan 8.300 nan 0.000 0.489 98 Y N 1.161 121.397 120.300 -0.107 0.000 2.181 98 Y HA -0.246 4.308 4.550 0.007 0.000 0.288 98 Y C 2.463 178.175 175.900 -0.313 0.000 1.146 98 Y CA 1.961 59.912 58.100 -0.248 0.000 1.164 98 Y CB -0.552 37.672 38.460 -0.393 0.000 0.982 98 Y HN 0.173 nan 8.280 nan 0.000 0.515 99 E N -0.228 119.693 120.200 -0.465 0.000 2.110 99 E HA -0.240 4.112 4.350 0.004 0.000 0.193 99 E C 2.073 178.559 176.600 -0.191 0.000 0.988 99 E CA 1.512 57.719 56.400 -0.322 0.000 0.804 99 E CB -0.205 29.416 29.700 -0.132 0.000 0.745 99 E HN 0.576 nan 8.360 nan 0.000 0.458 100 M N 0.274 119.801 119.600 -0.120 0.000 2.149 100 M HA -0.191 4.291 4.480 0.004 0.000 0.261 100 M C 2.205 178.510 176.300 0.009 0.000 1.064 100 M CA 1.273 56.583 55.300 0.016 0.000 1.102 100 M CB -0.160 32.457 32.600 0.029 0.000 1.369 100 M HN 0.209 nan 8.290 nan 0.000 0.408 101 L N -0.665 120.483 121.223 -0.125 0.000 2.056 101 L HA -0.196 4.146 4.340 0.004 0.000 0.207 101 L C 2.703 179.439 176.870 -0.223 0.000 1.078 101 L CA 1.017 55.759 54.840 -0.163 0.000 0.749 101 L CB -0.909 41.013 42.059 -0.229 0.000 0.901 101 L HN 0.351 nan 8.230 nan 0.000 0.433 102 Q N -0.222 119.357 119.800 -0.368 0.000 2.170 102 Q HA -0.139 4.203 4.340 0.004 0.000 0.203 102 Q C 2.294 178.183 176.000 -0.185 0.000 0.976 102 Q CA 1.331 56.963 55.803 -0.286 0.000 0.858 102 Q CB -0.117 28.445 28.738 -0.294 0.000 0.907 102 Q HN 0.421 nan 8.270 nan 0.000 0.433 103 V N -1.374 118.429 119.914 -0.184 0.000 2.500 103 V HA -0.129 3.993 4.120 0.004 0.000 0.243 103 V C 1.109 176.956 176.094 -0.412 0.000 1.039 103 V CA 1.238 63.357 62.300 -0.302 0.000 1.053 103 V CB -0.286 31.322 31.823 -0.359 0.000 0.695 103 V HN 0.253 nan 8.190 nan 0.000 0.463 104 Y N 0.299 120.557 120.300 -0.070 0.000 2.481 104 Y HA 0.384 4.936 4.550 0.003 0.000 0.247 104 Y C 2.196 178.063 175.900 -0.054 0.000 1.151 104 Y CA 0.283 58.352 58.100 -0.051 0.000 1.238 104 Y CB 0.098 38.534 38.460 -0.040 0.000 1.179 104 Y HN 0.202 nan 8.280 nan 0.000 0.524 105 G N 0.641 109.462 108.800 0.035 0.000 2.491 105 G HA2 -0.368 3.594 3.960 0.004 0.000 0.218 105 G HA3 -0.368 3.594 3.960 0.004 0.000 0.218 105 G C 1.813 176.716 174.900 0.005 0.000 1.180 105 G CA 2.062 47.162 45.100 -0.000 0.000 0.774 105 G HN 0.424 nan 8.290 nan 0.000 0.562 106 T N -1.952 112.601 114.554 -0.001 0.000 2.867 106 T HA -0.065 4.287 4.350 0.004 0.000 0.268 106 T C 2.292 177.007 174.700 0.024 0.000 1.057 106 T CA 1.990 64.095 62.100 0.007 0.000 1.136 106 T CB -0.588 68.280 68.868 -0.000 0.000 0.874 106 T HN 0.186 nan 8.240 nan 0.000 0.466 107 T N 2.310 116.894 114.554 0.051 0.000 2.777 107 T HA 0.166 4.518 4.350 0.004 0.000 0.266 107 T C 1.895 176.630 174.700 0.059 0.000 1.040 107 T CA 0.976 63.126 62.100 0.083 0.000 1.141 107 T CB -0.478 68.502 68.868 0.186 0.000 0.868 107 T HN 0.284 nan 8.240 nan 0.000 0.444 108 L N 0.889 122.145 121.223 0.054 0.000 2.042 108 L HA -0.141 4.201 4.340 0.004 0.000 0.210 108 L C 2.686 179.521 176.870 -0.059 0.000 1.076 108 L CA 1.478 56.321 54.840 0.006 0.000 0.749 108 L CB -0.491 41.571 42.059 0.005 0.000 0.893 108 L HN 0.232 nan 8.230 nan 0.000 0.432 109 K N 0.418 120.773 120.400 -0.075 0.000 2.009 109 K HA -0.223 4.099 4.320 0.004 0.000 0.210 109 K C 2.167 178.629 176.600 -0.230 0.000 1.049 109 K CA 1.554 57.727 56.287 -0.190 0.000 0.929 109 K CB -0.176 32.283 32.500 -0.067 0.000 0.714 109 K HN 0.247 nan 8.250 nan 0.000 0.440 110 A N 1.348 124.144 122.820 -0.040 0.000 1.883 110 A HA -0.145 4.177 4.320 0.004 0.000 0.217 110 A C 2.164 179.767 177.584 0.031 0.000 1.186 110 A CA 1.577 53.636 52.037 0.038 0.000 0.624 110 A CB -0.635 18.396 19.000 0.052 0.000 0.822 110 A HN 0.371 nan 8.150 nan 0.000 0.444 111 L N -0.865 120.366 121.223 0.014 0.000 2.179 111 L HA -0.077 4.266 4.340 0.004 0.000 0.208 111 L C 2.450 179.364 176.870 0.072 0.000 1.096 111 L CA 0.458 55.321 54.840 0.038 0.000 0.779 111 L CB -0.403 41.680 42.059 0.040 0.000 0.922 111 L HN 0.229 nan 8.230 nan 0.000 0.443 112 V N -0.505 119.423 119.914 0.022 0.000 2.295 112 V HA -0.295 3.828 4.120 0.004 0.000 0.246 112 V C 2.571 178.744 176.094 0.132 0.000 1.049 112 V CA 1.676 64.027 62.300 0.084 0.000 1.024 112 V CB -0.689 31.055 31.823 -0.131 0.000 0.648 112 V HN 0.446 nan 8.190 nan 0.000 0.447 113 H N -0.167 118.974 119.070 0.119 0.000 2.353 113 H HA -0.152 4.406 4.556 0.003 0.000 0.300 113 H C 2.313 177.674 175.328 0.056 0.000 1.090 113 H CA 1.898 58.003 56.048 0.095 0.000 1.327 113 H CB -0.199 29.608 29.762 0.076 0.000 1.383 113 H HN 0.590 nan 8.280 nan 0.000 0.508 114 E N 1.139 121.426 120.200 0.145 0.000 2.047 114 E HA -0.132 4.220 4.350 0.004 0.000 0.191 114 E C 1.799 178.383 176.600 -0.027 0.000 0.987 114 E CA 1.084 57.517 56.400 0.054 0.000 0.799 114 E CB 0.205 29.924 29.700 0.033 0.000 0.752 114 E HN 0.348 nan 8.360 nan 0.000 0.449 115 K N -1.143 119.215 120.400 -0.070 0.000 2.186 115 K HA -0.007 4.315 4.320 0.004 0.000 0.202 115 K C 1.513 177.757 176.600 -0.594 0.000 1.052 115 K CA 0.972 57.062 56.287 -0.328 0.000 0.965 115 K CB 0.147 32.390 32.500 -0.428 0.000 0.746 115 K HN 0.148 nan 8.250 nan 0.000 0.457 116 F N -0.614 119.172 119.950 -0.273 0.000 2.532 116 F HA 0.288 4.818 4.527 0.004 0.000 0.278 116 F C 1.153 176.676 175.800 -0.462 0.000 0.975 116 F CA 0.352 57.983 58.000 -0.615 0.000 1.292 116 F CB 0.752 39.019 39.000 -1.221 0.000 1.112 116 F HN 0.088 nan 8.300 nan 0.000 0.703 117 G N -0.176 108.653 108.800 0.048 0.000 2.346 117 G HA2 0.014 3.976 3.960 0.004 0.000 0.294 117 G HA3 0.014 3.976 3.960 0.004 0.000 0.294 117 G C -1.932 173.215 174.900 0.411 0.000 1.294 117 G CA -0.999 44.237 45.100 0.227 0.000 0.962 117 G HN -0.027 nan 8.290 nan 0.000 0.508 118 D N 0.496 121.057 120.400 0.269 0.000 2.424 118 D HA 0.569 5.211 4.640 0.004 0.000 0.244 118 D C 0.942 177.443 176.300 0.336 0.000 1.134 118 D CA 2.383 56.481 54.000 0.164 0.000 0.881 118 D CB 0.795 41.595 40.800 -0.000 0.000 1.191 118 D HN 1.835 nan 8.370 nan 0.000 0.445 119 G N 1.533 110.539 108.800 0.344 0.000 2.260 119 G HA2 0.258 4.220 3.960 0.004 0.000 0.250 119 G HA3 0.258 4.220 3.960 0.004 0.000 0.250 119 G C -1.165 173.882 174.900 0.246 0.000 1.340 119 G CA -0.175 45.053 45.100 0.214 0.000 1.056 119 G HN 0.822 nan 8.290 nan 0.000 0.471 120 I N -1.943 118.689 120.570 0.104 0.000 3.042 120 I HA 0.835 5.007 4.170 0.004 0.000 0.310 120 I C -0.548 175.585 176.117 0.026 0.000 1.117 120 I CA -1.754 59.578 61.300 0.053 0.000 1.003 120 I CB 1.790 39.789 38.000 -0.003 0.000 1.228 120 I HN 0.536 nan 8.210 nan 0.000 0.443 121 I N 2.397 122.942 120.570 -0.042 0.000 2.315 121 I HA 0.294 4.466 4.170 0.004 0.000 0.291 121 I C 0.658 176.741 176.117 -0.056 0.000 1.006 121 I CA -0.107 61.147 61.300 -0.076 0.000 1.265 121 I CB 0.759 38.682 38.000 -0.128 0.000 1.387 121 I HN 0.778 nan 8.210 nan 0.000 0.475 122 S N 4.429 120.113 115.700 -0.026 0.000 2.549 122 S HA 0.306 4.778 4.470 0.004 0.000 0.283 122 S C 1.038 175.597 174.600 -0.069 0.000 1.320 122 S CA -0.063 58.122 58.200 -0.026 0.000 1.058 122 S CB 0.734 63.944 63.200 0.016 0.000 0.882 122 S HN 0.745 nan 8.310 nan 0.000 0.498 123 A N 5.168 127.873 122.820 -0.193 0.000 2.308 123 A HA 0.278 4.600 4.320 0.004 0.000 0.217 123 A C 1.287 178.765 177.584 -0.177 0.000 1.216 123 A CA -0.034 51.735 52.037 -0.447 0.000 0.864 123 A CB -0.135 18.624 19.000 -0.403 0.000 0.902 123 A HN 0.768 nan 8.150 nan 0.000 0.499 124 I N -1.012 119.558 120.570 -0.000 0.000 3.366 124 I HA 0.076 4.249 4.170 0.004 0.000 0.267 124 I C 0.430 176.629 176.117 0.136 0.000 1.149 124 I CA 0.510 61.850 61.300 0.067 0.000 1.436 124 I CB -0.906 37.107 38.000 0.022 0.000 1.379 124 I HN 0.247 nan 8.210 nan 0.000 0.460 125 N N 2.156 120.924 118.700 0.113 0.000 2.895 125 N HA 0.069 4.811 4.740 0.004 0.000 0.277 125 N C -1.441 174.183 175.510 0.191 0.000 1.185 125 N CA 0.133 53.250 53.050 0.111 0.000 1.106 125 N CB -0.513 38.009 38.487 0.058 0.000 1.422 125 N HN 0.037 nan 8.380 nan 0.000 0.521 126 F N 1.995 121.947 119.950 0.002 0.000 2.650 126 F HA 0.422 4.953 4.527 0.006 0.000 0.310 126 F C -1.537 174.271 175.800 0.014 0.000 1.112 126 F CA -0.861 57.140 58.000 0.002 0.000 0.986 126 F CB 1.077 40.076 39.000 -0.002 0.000 1.285 126 F HN 0.242 nan 8.300 nan 0.000 0.440 127 K N 4.595 124.453 120.400 -0.903 0.000 2.509 127 K HA 0.870 5.192 4.320 0.004 0.000 0.266 127 K C -2.176 173.797 176.600 -1.045 0.000 0.987 127 K CA -1.058 54.769 56.287 -0.768 0.000 0.868 127 K CB 2.775 35.086 32.500 -0.314 0.000 1.421 127 K HN 0.723 nan 8.250 nan 0.000 0.444 128 L N -1.583 119.313 121.223 -0.545 0.000 2.359 128 L HA 0.782 5.124 4.340 0.004 0.000 0.256 128 L C -1.770 175.009 176.870 -0.151 0.000 1.026 128 L CA -0.326 54.321 54.840 -0.322 0.000 0.828 128 L CB 2.014 43.970 42.059 -0.171 0.000 1.406 128 L HN 0.958 nan 8.230 nan 0.000 0.413 129 D N -0.638 119.702 120.400 -0.100 0.000 2.655 129 D HA 0.668 5.310 4.640 0.004 0.000 0.229 129 D C -1.660 174.622 176.300 -0.030 0.000 1.229 129 D CA -0.711 53.255 54.000 -0.057 0.000 0.807 129 D CB 2.274 43.043 40.800 -0.051 0.000 1.514 129 D HN 0.498 nan 8.370 nan 0.000 0.444 130 V N 0.965 120.870 119.914 -0.015 0.000 2.444 130 V HA 0.507 4.629 4.120 0.004 0.000 0.294 130 V C -0.357 175.745 176.094 0.013 0.000 1.022 130 V CA -0.676 61.628 62.300 0.007 0.000 0.850 130 V CB 1.334 33.163 31.823 0.010 0.000 0.992 130 V HN 0.507 nan 8.190 nan 0.000 0.426 131 K N 3.107 123.518 120.400 0.019 0.000 2.316 131 K HA 0.518 4.841 4.320 0.004 0.000 0.251 131 K C -0.698 175.917 176.600 0.025 0.000 0.934 131 K CA -0.881 55.417 56.287 0.018 0.000 0.802 131 K CB 2.724 35.230 32.500 0.011 0.000 1.171 131 K HN 0.550 nan 8.250 nan 0.000 0.426 132 K N 2.889 123.303 120.400 0.024 0.000 2.227 132 K HA 0.317 4.639 4.320 0.004 0.000 0.280 132 K C -1.167 175.444 176.600 0.018 0.000 1.041 132 K CA -0.435 55.866 56.287 0.024 0.000 0.905 132 K CB 0.955 33.470 32.500 0.026 0.000 1.068 132 K HN 0.286 nan 8.250 nan 0.000 0.470 133 V N 3.076 123.000 119.914 0.017 0.000 2.656 133 V HA 0.390 4.512 4.120 0.004 0.000 0.307 133 V C -0.216 175.885 176.094 0.013 0.000 1.051 133 V CA -1.190 61.118 62.300 0.013 0.000 0.893 133 V CB 1.538 33.368 31.823 0.011 0.000 0.999 133 V HN 0.983 nan 8.190 nan 0.000 0.426 134 A N 2.713 125.540 122.820 0.011 0.000 2.511 134 A HA 0.236 4.558 4.320 0.004 0.000 0.242 134 A C 0.162 177.751 177.584 0.009 0.000 1.069 134 A CA 0.150 52.193 52.037 0.010 0.000 0.763 134 A CB 0.000 19.005 19.000 0.008 0.000 1.001 134 A HN 0.846 nan 8.150 nan 0.000 0.498 135 D N 3.235 123.641 120.400 0.009 0.000 2.277 135 D HA 0.233 4.875 4.640 0.004 0.000 0.249 135 D C -1.280 175.023 176.300 0.006 0.000 1.134 135 D CA -1.613 52.391 54.000 0.007 0.000 0.863 135 D CB 1.293 42.098 40.800 0.008 0.000 1.143 135 D HN 0.266 nan 8.370 nan 0.000 0.458 136 P HA -0.110 nan 4.420 nan 0.000 0.221 136 P C 0.462 177.765 177.300 0.005 0.000 1.145 136 P CA 0.944 64.047 63.100 0.005 0.000 0.795 136 P CB 0.406 32.109 31.700 0.004 0.000 0.775 137 E N -0.486 119.717 120.200 0.005 0.000 2.489 137 E HA 0.308 4.660 4.350 0.004 0.000 0.193 137 E C 0.675 177.278 176.600 0.006 0.000 1.057 137 E CA 0.102 56.505 56.400 0.005 0.000 0.866 137 E CB -0.070 29.633 29.700 0.005 0.000 0.916 137 E HN 0.231 nan 8.360 nan 0.000 0.500 138 G N -0.324 108.480 108.800 0.006 0.000 2.640 138 G HA2 0.257 4.219 3.960 0.004 0.000 0.686 138 G HA3 0.257 4.219 3.960 0.004 0.000 0.686 138 G C 0.171 175.075 174.900 0.008 0.000 1.229 138 G CA -0.677 44.427 45.100 0.007 0.000 0.796 138 G HN 0.548 nan 8.290 nan 0.000 0.654 139 G N 0.301 109.106 108.800 0.009 0.000 2.632 139 G HA2 0.290 4.253 3.960 0.004 0.000 0.224 139 G HA3 0.290 4.253 3.960 0.004 0.000 0.224 139 G C -0.289 174.618 174.900 0.012 0.000 1.341 139 G CA 0.671 45.777 45.100 0.011 0.000 0.880 139 G HN 1.553 nan 8.290 nan 0.000 0.566 140 E N -0.279 119.930 120.200 0.014 0.000 2.312 140 E HA 0.661 5.013 4.350 0.004 0.000 0.267 140 E C -0.085 176.525 176.600 0.016 0.000 0.894 140 E CA -0.873 55.537 56.400 0.016 0.000 0.773 140 E CB 1.903 31.615 29.700 0.019 0.000 1.241 140 E HN 0.586 nan 8.360 nan 0.000 0.432 141 R N 0.616 121.126 120.500 0.017 0.000 2.740 141 R HA 0.709 5.051 4.340 0.004 0.000 0.282 141 R C -1.071 175.245 176.300 0.026 0.000 0.969 141 R CA -1.033 55.078 56.100 0.018 0.000 0.918 141 R CB 1.930 32.237 30.300 0.013 0.000 1.175 141 R HN 0.470 nan 8.270 nan 0.000 0.464 142 A N 2.191 125.032 122.820 0.034 0.000 2.260 142 A HA 0.457 4.779 4.320 0.004 0.000 0.308 142 A C -0.367 177.245 177.584 0.047 0.000 1.254 142 A CA -0.584 51.483 52.037 0.050 0.000 0.874 142 A CB 0.915 19.963 19.000 0.080 0.000 1.153 142 A HN 0.414 nan 8.150 nan 0.000 0.527 143 V N 5.041 124.979 119.914 0.039 0.000 2.311 143 V HA 0.298 4.420 4.120 0.004 0.000 0.275 143 V C -0.283 175.834 176.094 0.038 0.000 1.022 143 V CA 0.022 62.341 62.300 0.032 0.000 0.830 143 V CB 0.530 32.363 31.823 0.016 0.000 1.012 143 V HN 0.730 nan 8.190 nan 0.000 0.452 144 I N 4.114 124.718 120.570 0.057 0.000 2.362 144 I HA 0.385 4.557 4.170 0.004 0.000 0.289 144 I C 0.211 176.351 176.117 0.038 0.000 0.994 144 I CA -0.040 61.295 61.300 0.059 0.000 1.158 144 I CB 1.850 39.925 38.000 0.125 0.000 1.315 144 I HN 0.447 nan 8.210 nan 0.000 0.451 145 T N 7.535 122.091 114.554 0.004 0.000 2.758 145 T HA 0.541 4.893 4.350 0.004 0.000 0.285 145 T C -0.157 174.520 174.700 -0.038 0.000 0.981 145 T CA -0.456 61.636 62.100 -0.013 0.000 0.965 145 T CB 0.667 69.515 68.868 -0.032 0.000 0.927 145 T HN 0.270 nan 8.240 nan 0.000 0.448 146 L N 3.630 124.860 121.223 0.011 0.000 2.282 146 L HA 0.581 4.923 4.340 0.004 0.000 0.288 146 L C -0.092 176.782 176.870 0.008 0.000 1.033 146 L CA -0.797 54.077 54.840 0.056 0.000 0.807 146 L CB 0.969 43.182 42.059 0.257 0.000 1.209 146 L HN 0.515 nan 8.230 nan 0.000 0.423 147 D N 2.921 123.213 120.400 -0.180 0.000 2.421 147 D HA 0.535 5.177 4.640 0.004 0.000 0.254 147 D C -0.501 175.778 176.300 -0.036 0.000 1.238 147 D CA -0.154 53.784 54.000 -0.104 0.000 0.919 147 D CB 1.814 42.520 40.800 -0.156 0.000 1.152 147 D HN 0.609 nan 8.370 nan 0.000 0.552 148 G N 2.063 110.944 108.800 0.135 0.000 2.524 148 G HA2 0.449 4.411 3.960 0.004 0.000 0.310 148 G HA3 0.449 4.411 3.960 0.004 0.000 0.310 148 G C -0.711 174.238 174.900 0.083 0.000 1.279 148 G CA -0.897 44.331 45.100 0.213 0.000 0.974 148 G HN 0.331 nan 8.290 nan 0.000 0.484 149 K N 0.706 121.153 120.400 0.078 0.000 2.412 149 K HA 0.205 4.527 4.320 0.004 0.000 0.281 149 K C -0.482 176.137 176.600 0.031 0.000 1.027 149 K CA -0.509 55.811 56.287 0.055 0.000 0.989 149 K CB 0.224 32.750 32.500 0.044 0.000 0.935 149 K HN 0.439 nan 8.250 nan 0.000 0.475 150 Y N 2.826 123.064 120.300 -0.104 0.000 2.465 150 Y HA 0.337 4.889 4.550 0.003 0.000 0.331 150 Y C 0.274 176.153 175.900 -0.034 0.000 1.102 150 Y CA 0.048 58.057 58.100 -0.152 0.000 1.358 150 Y CB 0.544 38.924 38.460 -0.134 0.000 1.213 150 Y HN 0.656 nan 8.280 nan 0.000 0.525 151 G N 8.642 117.114 108.800 -0.547 0.000 2.603 151 G HA2 0.430 4.392 3.960 0.004 0.000 0.324 151 G HA3 0.430 4.392 3.960 0.004 0.000 0.324 151 G C -3.107 171.342 174.900 -0.753 0.000 1.178 151 G CA -1.666 43.128 45.100 -0.511 0.000 1.023 151 G HN 0.529 nan 8.290 nan 0.000 0.482 152 P HA 0.243 nan 4.420 nan 0.000 0.275 152 P C -0.105 177.111 177.300 -0.140 0.000 1.228 152 P CA -0.069 62.740 63.100 -0.485 0.000 0.786 152 P CB 1.481 33.043 31.700 -0.231 0.000 0.927 153 T N 3.824 118.373 114.554 -0.008 0.000 2.753 153 T HA 0.293 4.645 4.350 0.004 0.000 0.297 153 T C 0.040 174.777 174.700 0.061 0.000 0.981 153 T CA -0.385 61.737 62.100 0.036 0.000 0.956 153 T CB 0.169 69.070 68.868 0.054 0.000 0.936 153 T HN 0.262 nan 8.240 nan 0.000 0.463 154 K N 3.386 123.829 120.400 0.072 0.000 2.267 154 K HA 0.582 4.905 4.320 0.004 0.000 0.246 154 K C -2.421 174.246 176.600 0.111 0.000 0.954 154 K CA -2.026 54.310 56.287 0.081 0.000 0.824 154 K CB 0.937 33.482 32.500 0.074 0.000 1.167 154 K HN 0.304 nan 8.250 nan 0.000 0.431 155 P HA 0.013 nan 4.420 nan 0.000 0.268 155 P C -0.985 176.375 177.300 0.100 0.000 1.208 155 P CA -0.019 63.082 63.100 0.001 0.000 0.777 155 P CB 0.216 31.890 31.700 -0.044 0.000 0.875 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 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