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 2ivb_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV 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 4.517 125.091 120.570 0.007 0.000 2.710 2 I HA 0.175 4.347 4.170 0.005 0.000 0.286 2 I C -0.635 175.486 176.117 0.007 0.000 1.181 2 I CA 0.534 61.840 61.300 0.009 0.000 1.430 2 I CB 0.308 38.314 38.000 0.010 0.000 1.367 2 I HN 0.610 nan 8.210 nan 0.000 0.577 3 Q N 6.021 125.826 119.800 0.008 0.000 2.394 3 Q HA 0.513 4.856 4.340 0.005 0.000 0.273 3 Q C -1.063 174.940 176.000 0.005 0.000 1.089 3 Q CA -0.734 55.072 55.803 0.006 0.000 0.812 3 Q CB 2.178 30.919 28.738 0.006 0.000 1.353 3 Q HN 0.753 nan 8.270 nan 0.000 0.438 4 S N 0.728 116.429 115.700 0.003 0.000 2.595 4 S HA 0.656 5.128 4.470 0.005 0.000 0.281 4 S C -0.593 174.006 174.600 -0.002 0.000 1.117 4 S CA -0.877 57.324 58.200 0.001 0.000 0.873 4 S CB 2.409 65.609 63.200 0.000 0.000 1.108 4 S HN 0.361 nan 8.310 nan 0.000 0.477 5 Q N 0.597 120.395 119.800 -0.004 0.000 2.248 5 Q HA 0.555 4.898 4.340 0.005 0.000 0.263 5 Q C 0.492 176.487 176.000 -0.007 0.000 1.007 5 Q CA -0.563 55.236 55.803 -0.006 0.000 0.877 5 Q CB 1.775 30.507 28.738 -0.009 0.000 1.315 5 Q HN 0.938 nan 8.270 nan 0.000 0.454 6 I N -2.549 118.017 120.570 -0.007 0.000 4.557 6 I HA 0.370 4.542 4.170 0.005 0.000 0.333 6 I C -0.012 176.100 176.117 -0.008 0.000 1.332 6 I CA -0.253 61.042 61.300 -0.007 0.000 1.240 6 I CB 0.771 38.767 38.000 -0.006 0.000 1.312 6 I HN 0.257 nan 8.210 nan 0.000 0.457 7 N N 2.177 120.872 118.700 -0.008 0.000 2.491 7 N HA 0.290 5.033 4.740 0.005 0.000 0.274 7 N C 0.895 176.399 175.510 -0.010 0.000 1.023 7 N CA -0.803 52.242 53.050 -0.009 0.000 0.902 7 N CB 1.515 39.998 38.487 -0.007 0.000 1.267 7 N HN 0.291 nan 8.380 nan 0.000 0.503 8 R N 2.803 123.295 120.500 -0.012 0.000 2.193 8 R HA -0.053 4.290 4.340 0.005 0.000 0.229 8 R C 0.251 176.543 176.300 -0.013 0.000 1.110 8 R CA 0.994 57.085 56.100 -0.015 0.000 0.988 8 R CB -0.312 29.977 30.300 -0.018 0.000 0.871 8 R HN 0.370 nan 8.270 nan 0.000 0.458 9 N N 1.259 119.953 118.700 -0.010 0.000 2.289 9 N HA -0.091 4.652 4.740 0.005 0.000 0.184 9 N C 1.693 177.199 175.510 -0.007 0.000 1.016 9 N CA 1.041 54.086 53.050 -0.008 0.000 0.872 9 N CB -0.112 38.371 38.487 -0.006 0.000 0.973 9 N HN 0.234 nan 8.380 nan 0.000 0.433 10 I N 1.313 121.879 120.570 -0.007 0.000 2.099 10 I HA -0.220 3.953 4.170 0.005 0.000 0.239 10 I C 2.173 178.286 176.117 -0.007 0.000 1.066 10 I CA 1.259 62.555 61.300 -0.006 0.000 1.324 10 I CB -0.786 37.210 38.000 -0.005 0.000 1.037 10 I HN 0.127 nan 8.210 nan 0.000 0.401 11 R N 0.520 121.014 120.500 -0.010 0.000 2.115 11 R HA -0.021 4.322 4.340 0.005 0.000 0.230 11 R C 2.317 178.609 176.300 -0.012 0.000 1.111 11 R CA 0.815 56.907 56.100 -0.013 0.000 0.976 11 R CB -0.630 29.658 30.300 -0.020 0.000 0.870 11 R HN 0.415 nan 8.270 nan 0.000 0.445 12 L N 0.662 121.878 121.223 -0.012 0.000 2.056 12 L HA -0.173 4.170 4.340 0.005 0.000 0.207 12 L C 1.860 178.729 176.870 -0.003 0.000 1.078 12 L CA 1.205 56.039 54.840 -0.009 0.000 0.749 12 L CB -0.546 41.507 42.059 -0.010 0.000 0.901 12 L HN 0.048 nan 8.230 nan 0.000 0.433 13 D N 0.280 120.679 120.400 -0.002 0.000 2.133 13 D HA -0.214 4.429 4.640 0.005 0.000 0.195 13 D C 2.060 178.362 176.300 0.003 0.000 0.997 13 D CA 1.185 55.185 54.000 0.001 0.000 0.840 13 D CB -0.233 40.566 40.800 -0.000 0.000 0.947 13 D HN 0.124 nan 8.370 nan 0.000 0.452 14 L N 1.010 122.234 121.223 0.001 0.000 2.012 14 L HA -0.120 4.223 4.340 0.005 0.000 0.210 14 L C 2.152 179.027 176.870 0.009 0.000 1.073 14 L CA 1.952 56.794 54.840 0.004 0.000 0.748 14 L CB -0.977 41.083 42.059 0.001 0.000 0.891 14 L HN -0.003 nan 8.230 nan 0.000 0.431 15 A N -0.568 122.258 122.820 0.009 0.000 1.892 15 A HA -0.275 4.048 4.320 0.005 0.000 0.218 15 A C 2.009 179.610 177.584 0.028 0.000 1.188 15 A CA 2.143 54.192 52.037 0.019 0.000 0.631 15 A CB -0.989 18.016 19.000 0.010 0.000 0.822 15 A HN 0.593 nan 8.150 nan 0.000 0.447 16 D N -0.024 120.387 120.400 0.019 0.000 2.117 16 D HA -0.062 4.581 4.640 0.005 0.000 0.197 16 D C 2.241 178.551 176.300 0.017 0.000 0.987 16 D CA 1.541 55.553 54.000 0.020 0.000 0.829 16 D CB -0.527 40.282 40.800 0.013 0.000 0.961 16 D HN 0.459 nan 8.370 nan 0.000 0.460 17 A N 0.945 123.773 122.820 0.013 0.000 1.902 17 A HA -0.135 4.188 4.320 0.005 0.000 0.217 17 A C 2.398 179.987 177.584 0.009 0.000 1.181 17 A CA 0.837 52.879 52.037 0.009 0.000 0.623 17 A CB -0.765 18.239 19.000 0.006 0.000 0.818 17 A HN 0.173 nan 8.150 nan 0.000 0.443 18 I N -0.181 120.399 120.570 0.016 0.000 2.194 18 I HA -0.301 3.872 4.170 0.005 0.000 0.246 18 I C 2.342 178.468 176.117 0.015 0.000 1.093 18 I CA 1.282 62.593 61.300 0.020 0.000 1.355 18 I CB -0.310 37.713 38.000 0.039 0.000 1.046 18 I HN 0.313 nan 8.210 nan 0.000 0.413 19 L N -0.415 120.826 121.223 0.030 0.000 2.093 19 L HA -0.206 4.137 4.340 0.005 0.000 0.208 19 L C 2.523 179.390 176.870 -0.004 0.000 1.085 19 L CA 0.811 55.667 54.840 0.026 0.000 0.755 19 L CB -0.470 41.625 42.059 0.060 0.000 0.904 19 L HN 0.297 nan 8.230 nan 0.000 0.435 20 L N -0.707 120.516 121.223 -0.000 0.000 2.027 20 L HA -0.170 4.173 4.340 0.005 0.000 0.206 20 L C 2.758 179.618 176.870 -0.018 0.000 1.074 20 L CA 1.902 56.738 54.840 -0.007 0.000 0.745 20 L CB -0.536 41.522 42.059 -0.002 0.000 0.898 20 L HN 0.154 nan 8.230 nan 0.000 0.433 21 S N -0.562 115.128 115.700 -0.017 0.000 2.356 21 S HA -0.300 4.173 4.470 0.005 0.000 0.223 21 S C 2.239 176.816 174.600 -0.040 0.000 1.032 21 S CA 1.813 59.999 58.200 -0.022 0.000 1.005 21 S CB -0.441 62.750 63.200 -0.016 0.000 0.867 21 S HN 0.532 nan 8.310 nan 0.000 0.449 22 K N 0.545 120.911 120.400 -0.057 0.000 2.074 22 K HA -0.135 4.188 4.320 0.005 0.000 0.209 22 K C 2.074 178.614 176.600 -0.101 0.000 1.048 22 K CA 1.506 57.731 56.287 -0.104 0.000 0.926 22 K CB -0.570 31.827 32.500 -0.171 0.000 0.713 22 K HN 0.437 nan 8.250 nan 0.000 0.444 23 A N 0.990 123.766 122.820 -0.073 0.000 1.968 23 A HA -0.092 4.231 4.320 0.005 0.000 0.217 23 A C 1.864 179.423 177.584 -0.042 0.000 1.169 23 A CA 1.289 53.292 52.037 -0.057 0.000 0.638 23 A CB -0.244 18.735 19.000 -0.035 0.000 0.812 23 A HN 0.304 nan 8.150 nan 0.000 0.446 24 K N -0.102 120.277 120.400 -0.035 0.000 2.097 24 K HA -0.093 4.230 4.320 0.005 0.000 0.206 24 K C 1.375 177.958 176.600 -0.029 0.000 1.049 24 K CA 1.493 57.764 56.287 -0.026 0.000 0.933 24 K CB -0.096 32.392 32.500 -0.021 0.000 0.717 24 K HN 0.382 nan 8.250 nan 0.000 0.442 25 K N 0.540 120.917 120.400 -0.038 0.000 2.404 25 K HA -0.027 4.295 4.320 0.005 0.000 0.194 25 K C -0.305 176.267 176.600 -0.046 0.000 1.023 25 K CA 0.099 56.362 56.287 -0.039 0.000 1.094 25 K CB 0.331 32.807 32.500 -0.040 0.000 0.841 25 K HN 0.018 nan 8.250 nan 0.000 0.523 26 D N 1.599 121.967 120.400 -0.053 0.000 2.686 26 D HA -0.183 4.460 4.640 0.005 0.000 0.235 26 D C -0.969 175.287 176.300 -0.072 0.000 1.160 26 D CA 0.631 54.597 54.000 -0.057 0.000 0.645 26 D CB -1.018 39.760 40.800 -0.037 0.000 1.039 26 D HN 0.182 nan 8.370 nan 0.000 0.423 27 L N -0.036 121.124 121.223 -0.105 0.000 2.399 27 L HA 0.497 4.840 4.340 0.005 0.000 0.265 27 L C 1.146 177.896 176.870 -0.200 0.000 1.089 27 L CA -0.660 54.104 54.840 -0.127 0.000 0.802 27 L CB 1.577 43.560 42.059 -0.126 0.000 1.180 27 L HN 0.198 nan 8.230 nan 0.000 0.454 28 S N -0.300 115.301 115.700 -0.164 0.000 2.651 28 S HA 0.430 4.903 4.470 0.005 0.000 0.291 28 S C 0.706 175.183 174.600 -0.205 0.000 1.141 28 S CA -0.686 57.405 58.200 -0.181 0.000 1.027 28 S CB 0.972 64.146 63.200 -0.043 0.000 1.043 28 S HN 0.443 nan 8.310 nan 0.000 0.530 29 F N 1.003 120.958 119.950 0.008 0.000 2.171 29 F HA -0.023 4.507 4.527 0.005 0.000 0.300 29 F C 2.867 178.675 175.800 0.013 0.000 1.090 29 F CA 1.337 59.342 58.000 0.008 0.000 1.293 29 F CB -0.747 38.257 39.000 0.006 0.000 1.013 29 F HN 0.787 nan 8.300 nan 0.000 0.486 30 A N 0.750 123.676 122.820 0.177 0.000 1.892 30 A HA -0.282 4.041 4.320 0.005 0.000 0.218 30 A C 2.195 179.820 177.584 0.068 0.000 1.188 30 A CA 2.156 54.255 52.037 0.104 0.000 0.631 30 A CB -0.976 18.070 19.000 0.076 0.000 0.822 30 A HN 0.583 nan 8.150 nan 0.000 0.447 31 E N -0.348 119.876 120.200 0.039 0.000 2.152 31 E HA -0.114 4.239 4.350 0.005 0.000 0.192 31 E C 1.922 178.536 176.600 0.024 0.000 0.983 31 E CA 1.155 57.567 56.400 0.020 0.000 0.818 31 E CB -0.431 29.267 29.700 -0.002 0.000 0.758 31 E HN 0.617 nan 8.360 nan 0.000 0.467 32 I N 1.896 122.483 120.570 0.028 0.000 2.226 32 I HA -0.219 3.954 4.170 0.005 0.000 0.245 32 I C 2.649 178.806 176.117 0.067 0.000 1.100 32 I CA 1.251 62.576 61.300 0.040 0.000 1.374 32 I CB -0.241 37.788 38.000 0.049 0.000 1.057 32 I HN 0.213 nan 8.210 nan 0.000 0.413 33 A N -0.492 122.382 122.820 0.091 0.000 2.119 33 A HA -0.165 4.157 4.320 0.005 0.000 0.217 33 A C 0.925 178.547 177.584 0.063 0.000 1.153 33 A CA 0.487 52.578 52.037 0.089 0.000 0.692 33 A CB -0.664 18.398 19.000 0.104 0.000 0.799 33 A HN 0.378 nan 8.150 nan 0.000 0.458 34 D N -1.125 119.304 120.400 0.049 0.000 2.487 34 D HA 0.364 5.007 4.640 0.005 0.000 0.243 34 D C 1.267 177.585 176.300 0.030 0.000 1.154 34 D CA 1.734 55.755 54.000 0.035 0.000 0.876 34 D CB 0.124 40.940 40.800 0.026 0.000 1.161 34 D HN 0.474 nan 8.370 nan 0.000 0.478 35 G N 2.333 111.148 108.800 0.025 0.000 2.194 35 G HA2 -0.328 3.634 3.960 0.005 0.000 0.236 35 G HA3 -0.328 3.634 3.960 0.005 0.000 0.236 35 G C 1.148 176.062 174.900 0.024 0.000 0.987 35 G CA 0.697 45.810 45.100 0.021 0.000 0.635 35 G HN 0.690 nan 8.290 nan 0.000 0.520 36 T N -1.752 112.821 114.554 0.033 0.000 3.054 36 T HA 0.399 4.752 4.350 0.005 0.000 0.259 36 T C 2.555 177.270 174.700 0.025 0.000 1.092 36 T CA 1.721 63.844 62.100 0.039 0.000 1.121 36 T CB 0.060 68.966 68.868 0.065 0.000 0.912 36 T HN 2.192 nan 8.240 nan 0.000 0.489 37 G N 1.291 110.101 108.800 0.018 0.000 2.155 37 G HA2 -0.209 3.754 3.960 0.005 0.000 0.257 37 G HA3 -0.209 3.754 3.960 0.005 0.000 0.257 37 G C -0.113 174.781 174.900 -0.009 0.000 0.983 37 G CA 0.471 45.572 45.100 0.002 0.000 0.676 37 G HN 0.647 nan 8.290 nan 0.000 0.528 38 L N -0.091 121.142 121.223 0.016 0.000 2.342 38 L HA 0.806 5.149 4.340 0.005 0.000 0.271 38 L C 0.946 177.851 176.870 0.058 0.000 1.008 38 L CA -0.852 53.996 54.840 0.014 0.000 0.818 38 L CB 1.887 43.986 42.059 0.067 0.000 1.296 38 L HN 0.245 nan 8.230 nan 0.000 0.427 39 A N 1.051 123.903 122.820 0.053 0.000 2.498 39 A HA 0.048 4.371 4.320 0.005 0.000 0.239 39 A C 1.185 178.837 177.584 0.113 0.000 1.068 39 A CA 0.047 52.125 52.037 0.068 0.000 0.766 39 A CB 0.230 19.261 19.000 0.052 0.000 1.003 39 A HN 0.987 nan 8.150 nan 0.000 0.497 40 E N 1.808 122.054 120.200 0.078 0.000 2.082 40 E HA -0.326 4.027 4.350 0.005 0.000 0.215 40 E C 2.112 178.740 176.600 0.048 0.000 1.048 40 E CA 2.194 58.637 56.400 0.073 0.000 0.869 40 E CB -0.226 29.507 29.700 0.055 0.000 0.773 40 E HN 0.860 nan 8.360 nan 0.000 0.466 41 A N -0.019 122.821 122.820 0.033 0.000 1.940 41 A HA -0.196 4.127 4.320 0.005 0.000 0.219 41 A C 1.984 179.582 177.584 0.024 0.000 1.176 41 A CA 1.504 53.539 52.037 -0.003 0.000 0.631 41 A CB -0.783 18.220 19.000 0.004 0.000 0.814 41 A HN 0.507 nan 8.150 nan 0.000 0.446 42 F N 0.344 120.278 119.950 -0.027 0.000 2.098 42 F HA -0.102 4.428 4.527 0.005 0.000 0.294 42 F C 2.269 178.060 175.800 -0.014 0.000 1.107 42 F CA 1.931 59.922 58.000 -0.015 0.000 1.234 42 F CB -0.263 38.734 39.000 -0.005 0.000 1.002 42 F HN 0.017 nan 8.300 nan 0.000 0.472 43 V N -0.157 119.835 119.914 0.129 0.000 2.343 43 V HA -0.299 3.824 4.120 0.005 0.000 0.247 43 V C 2.303 178.368 176.094 -0.050 0.000 1.051 43 V CA 2.368 64.699 62.300 0.052 0.000 1.036 43 V CB -1.102 30.801 31.823 0.134 0.000 0.654 43 V HN 0.432 nan 8.190 nan 0.000 0.451 44 T N 0.450 114.961 114.554 -0.071 0.000 2.708 44 T HA -0.176 4.177 4.350 0.005 0.000 0.266 44 T C 2.089 176.654 174.700 -0.225 0.000 1.037 44 T CA 1.667 63.652 62.100 -0.192 0.000 1.146 44 T CB -0.458 68.160 68.868 -0.417 0.000 0.865 44 T HN 0.574 nan 8.240 nan 0.000 0.435 45 A N 1.537 124.214 122.820 -0.238 0.000 1.908 45 A HA 0.074 4.397 4.320 0.005 0.000 0.218 45 A C 2.654 180.083 177.584 -0.257 0.000 1.181 45 A CA 2.006 53.894 52.037 -0.248 0.000 0.627 45 A CB -1.199 17.646 19.000 -0.259 0.000 0.818 45 A HN 0.517 nan 8.150 nan 0.000 0.445 46 A N 0.021 122.640 122.820 -0.335 0.000 1.865 46 A HA -0.128 4.195 4.320 0.005 0.000 0.217 46 A C 2.154 179.667 177.584 -0.119 0.000 1.191 46 A CA 1.645 53.529 52.037 -0.257 0.000 0.623 46 A CB -0.799 18.034 19.000 -0.278 0.000 0.826 46 A HN 0.505 nan 8.150 nan 0.000 0.444 47 L N -0.819 120.364 121.223 -0.068 0.000 2.081 47 L HA -0.173 4.170 4.340 0.005 0.000 0.212 47 L C 1.863 178.726 176.870 -0.012 0.000 1.080 47 L CA 0.988 55.828 54.840 -0.000 0.000 0.754 47 L CB -0.549 41.560 42.059 0.085 0.000 0.893 47 L HN 0.361 nan 8.230 nan 0.000 0.433 48 L N -0.348 120.842 121.223 -0.055 0.000 2.629 48 L HA 0.196 4.539 4.340 0.005 0.000 0.230 48 L C 1.305 178.137 176.870 -0.064 0.000 1.151 48 L CA 0.409 55.216 54.840 -0.056 0.000 0.924 48 L CB -0.283 41.720 42.059 -0.094 0.000 1.137 48 L HN 0.483 nan 8.230 nan 0.000 0.457 49 G N -0.081 108.677 108.800 -0.070 0.000 2.141 49 G HA2 -0.240 3.723 3.960 0.005 0.000 0.242 49 G HA3 -0.240 3.723 3.960 0.005 0.000 0.242 49 G C 0.740 175.593 174.900 -0.080 0.000 0.982 49 G CA 0.039 45.101 45.100 -0.063 0.000 0.662 49 G HN 0.363 nan 8.290 nan 0.000 0.527 50 Q N -0.844 118.887 119.800 -0.115 0.000 2.217 50 Q HA 0.255 4.598 4.340 0.005 0.000 0.217 50 Q C 0.869 176.776 176.000 -0.154 0.000 0.844 50 Q CA 0.708 56.440 55.803 -0.119 0.000 0.957 50 Q CB 0.790 29.457 28.738 -0.119 0.000 1.127 50 Q HN 0.669 nan 8.270 nan 0.000 0.503 51 Q N -0.527 119.140 119.800 -0.222 0.000 2.553 51 Q HA 0.713 5.056 4.340 0.005 0.000 0.293 51 Q C -1.247 174.639 176.000 -0.190 0.000 1.038 51 Q CA -0.712 54.922 55.803 -0.281 0.000 0.777 51 Q CB 2.028 30.309 28.738 -0.762 0.000 1.487 51 Q HN 0.044 nan 8.270 nan 0.000 0.426 52 A N 1.468 124.246 122.820 -0.069 0.000 2.290 52 A HA 0.644 4.967 4.320 0.005 0.000 0.310 52 A C -0.432 177.217 177.584 0.109 0.000 1.202 52 A CA -0.479 51.569 52.037 0.019 0.000 0.837 52 A CB 0.250 19.286 19.000 0.060 0.000 1.139 52 A HN 0.569 nan 8.150 nan 0.000 0.509 53 L N 3.665 124.936 121.223 0.081 0.000 2.326 53 L HA 0.326 4.669 4.340 0.005 0.000 0.278 53 L C -1.991 174.950 176.870 0.119 0.000 1.092 53 L CA -1.844 53.087 54.840 0.151 0.000 0.810 53 L CB 1.128 43.245 42.059 0.097 0.000 1.153 53 L HN 0.469 nan 8.230 nan 0.000 0.439 54 P HA 0.022 nan 4.420 nan 0.000 0.269 54 P C 0.204 177.537 177.300 0.054 0.000 1.215 54 P CA -0.159 62.983 63.100 0.070 0.000 0.780 54 P CB 0.765 32.495 31.700 0.050 0.000 0.898 55 A N 2.208 125.051 122.820 0.037 0.000 1.927 55 A HA -0.264 4.059 4.320 0.005 0.000 0.220 55 A C 1.724 179.325 177.584 0.028 0.000 1.185 55 A CA 2.198 54.252 52.037 0.029 0.000 0.639 55 A CB -1.287 17.726 19.000 0.021 0.000 0.820 55 A HN 0.521 nan 8.150 nan 0.000 0.451 56 D N -0.276 120.140 120.400 0.027 0.000 2.123 56 D HA 0.015 4.658 4.640 0.005 0.000 0.200 56 D C 2.286 178.604 176.300 0.031 0.000 0.976 56 D CA 1.459 55.473 54.000 0.024 0.000 0.831 56 D CB -0.564 40.247 40.800 0.018 0.000 0.974 56 D HN 0.434 nan 8.370 nan 0.000 0.469 57 A N 1.165 124.010 122.820 0.042 0.000 1.940 57 A HA -0.082 4.241 4.320 0.005 0.000 0.219 57 A C 2.302 179.917 177.584 0.052 0.000 1.176 57 A CA 2.269 54.340 52.037 0.056 0.000 0.631 57 A CB -0.643 18.408 19.000 0.085 0.000 0.814 57 A HN 0.243 nan 8.150 nan 0.000 0.446 58 A N -0.386 122.463 122.820 0.048 0.000 1.930 58 A HA -0.106 4.217 4.320 0.005 0.000 0.217 58 A C 2.247 179.847 177.584 0.028 0.000 1.175 58 A CA 1.318 53.378 52.037 0.038 0.000 0.627 58 A CB -0.407 18.614 19.000 0.034 0.000 0.815 58 A HN 0.542 nan 8.150 nan 0.000 0.443 59 R N -0.584 119.931 120.500 0.025 0.000 2.075 59 R HA 0.006 4.349 4.340 0.005 0.000 0.232 59 R C 2.051 178.362 176.300 0.019 0.000 1.126 59 R CA 1.242 57.353 56.100 0.019 0.000 0.963 59 R CB -0.510 29.800 30.300 0.016 0.000 0.858 59 R HN 0.479 nan 8.270 nan 0.000 0.435 60 L N 0.607 121.844 121.223 0.023 0.000 1.994 60 L HA -0.183 4.160 4.340 0.005 0.000 0.208 60 L C 2.605 179.489 176.870 0.023 0.000 1.071 60 L CA 1.381 56.234 54.840 0.022 0.000 0.745 60 L CB -0.664 41.411 42.059 0.027 0.000 0.892 60 L HN 0.135 nan 8.230 nan 0.000 0.431 61 V N -2.758 117.175 119.914 0.030 0.000 2.427 61 V HA -0.076 4.047 4.120 0.005 0.000 0.248 61 V C 2.357 178.464 176.094 0.021 0.000 1.051 61 V CA 1.724 64.043 62.300 0.030 0.000 1.048 61 V CB -1.769 30.080 31.823 0.043 0.000 0.666 61 V HN 0.424 nan 8.190 nan 0.000 0.456 62 G N 0.069 108.881 108.800 0.019 0.000 2.422 62 G HA2 -0.135 3.828 3.960 0.005 0.000 0.218 62 G HA3 -0.135 3.828 3.960 0.005 0.000 0.218 62 G C 1.709 176.614 174.900 0.009 0.000 1.146 62 G CA 1.260 46.368 45.100 0.014 0.000 0.769 62 G HN 0.871 nan 8.290 nan 0.000 0.547 63 A N 0.874 123.700 122.820 0.009 0.000 1.898 63 A HA 0.038 4.361 4.320 0.005 0.000 0.216 63 A C 2.293 179.879 177.584 0.003 0.000 1.181 63 A CA 1.844 53.885 52.037 0.006 0.000 0.620 63 A CB -0.327 18.677 19.000 0.007 0.000 0.819 63 A HN 0.363 nan 8.150 nan 0.000 0.442 64 K N -0.686 119.716 120.400 0.004 0.000 2.147 64 K HA 0.013 4.335 4.320 0.005 0.000 0.205 64 K C 1.162 177.757 176.600 -0.008 0.000 1.049 64 K CA 1.169 57.455 56.287 -0.002 0.000 0.936 64 K CB -0.215 32.285 32.500 -0.000 0.000 0.722 64 K HN 0.443 nan 8.250 nan 0.000 0.446 65 L N 0.383 121.604 121.223 -0.004 0.000 2.693 65 L HA 0.075 4.418 4.340 0.005 0.000 0.235 65 L C -0.577 176.290 176.870 -0.005 0.000 1.127 65 L CA -0.180 54.655 54.840 -0.008 0.000 0.914 65 L CB 0.240 42.297 42.059 -0.004 0.000 1.193 65 L HN 0.110 nan 8.230 nan 0.000 0.502 66 D N 1.209 121.608 120.400 -0.003 0.000 2.708 66 D HA -0.170 4.472 4.640 0.005 0.000 0.236 66 D C -0.116 176.185 176.300 0.000 0.000 1.146 66 D CA 0.883 54.882 54.000 -0.002 0.000 0.662 66 D CB -1.107 39.691 40.800 -0.004 0.000 1.059 66 D HN 0.210 nan 8.370 nan 0.000 0.428 67 L N 0.582 121.807 121.223 0.003 0.000 2.417 67 L HA 0.225 4.568 4.340 0.005 0.000 0.268 67 L C 1.379 178.251 176.870 0.004 0.000 1.158 67 L CA -0.733 54.110 54.840 0.004 0.000 0.819 67 L CB 0.523 42.586 42.059 0.007 0.000 1.112 67 L HN 0.027 nan 8.230 nan 0.000 0.458 68 D N 0.757 121.159 120.400 0.003 0.000 2.393 68 D HA -0.007 4.636 4.640 0.005 0.000 0.246 68 D C 0.645 176.948 176.300 0.004 0.000 1.275 68 D CA -0.394 53.608 54.000 0.003 0.000 0.979 68 D CB 0.685 41.486 40.800 0.002 0.000 1.101 68 D HN 0.347 nan 8.370 nan 0.000 0.505 69 E N -0.517 119.686 120.200 0.004 0.000 2.152 69 E HA -0.106 4.247 4.350 0.005 0.000 0.192 69 E C 1.333 177.936 176.600 0.005 0.000 0.983 69 E CA 0.786 57.189 56.400 0.005 0.000 0.818 69 E CB -0.282 29.421 29.700 0.004 0.000 0.758 69 E HN 0.480 nan 8.360 nan 0.000 0.467 70 D N 0.332 120.734 120.400 0.004 0.000 2.117 70 D HA -0.063 4.580 4.640 0.005 0.000 0.197 70 D C 1.981 178.283 176.300 0.004 0.000 0.987 70 D CA 0.998 55.001 54.000 0.004 0.000 0.829 70 D CB -0.147 40.655 40.800 0.003 0.000 0.961 70 D HN -0.028 nan 8.370 nan 0.000 0.460 71 S N 0.018 115.720 115.700 0.004 0.000 2.368 71 S HA -0.103 4.370 4.470 0.005 0.000 0.225 71 S C 2.152 176.756 174.600 0.007 0.000 1.030 71 S CA 0.574 58.777 58.200 0.005 0.000 0.999 71 S CB -0.150 63.053 63.200 0.005 0.000 0.844 71 S HN 0.286 nan 8.310 nan 0.000 0.459 72 I N 0.818 121.393 120.570 0.008 0.000 2.315 72 I HA -0.148 4.024 4.170 0.005 0.000 0.248 72 I C 2.281 178.405 176.117 0.011 0.000 1.117 72 I CA 0.668 61.975 61.300 0.011 0.000 1.404 72 I CB -0.280 37.727 38.000 0.012 0.000 1.071 72 I HN 0.228 nan 8.210 nan 0.000 0.419 73 L N 0.827 122.056 121.223 0.009 0.000 2.012 73 L HA -0.208 4.134 4.340 0.005 0.000 0.210 73 L C 2.311 179.185 176.870 0.007 0.000 1.073 73 L CA 1.883 56.728 54.840 0.008 0.000 0.748 73 L CB -0.502 41.561 42.059 0.006 0.000 0.891 73 L HN 0.137 nan 8.230 nan 0.000 0.431 74 L N -1.385 119.841 121.223 0.005 0.000 2.083 74 L HA -0.246 4.097 4.340 0.005 0.000 0.209 74 L C 2.465 179.335 176.870 0.000 0.000 1.083 74 L CA 1.154 55.995 54.840 0.002 0.000 0.752 74 L CB -0.483 41.576 42.059 0.000 0.000 0.899 74 L HN 0.301 nan 8.230 nan 0.000 0.433 75 L N -0.793 120.432 121.223 0.003 0.000 2.265 75 L HA -0.217 4.125 4.340 0.005 0.000 0.215 75 L C 2.335 179.209 176.870 0.007 0.000 1.117 75 L CA 1.047 55.888 54.840 0.001 0.000 0.782 75 L CB -0.273 41.790 42.059 0.007 0.000 0.914 75 L HN 0.360 nan 8.230 nan 0.000 0.441 76 Q N -0.926 118.883 119.800 0.015 0.000 2.451 76 Q HA 0.086 4.428 4.340 0.005 0.000 0.206 76 Q C 0.428 176.440 176.000 0.019 0.000 0.947 76 Q CA 0.101 55.919 55.803 0.024 0.000 0.937 76 Q CB 0.202 28.955 28.738 0.024 0.000 1.025 76 Q HN 0.468 nan 8.270 nan 0.000 0.511 77 M N 1.120 120.726 119.600 0.009 0.000 2.243 77 M HA 0.101 4.584 4.480 0.005 0.000 0.341 77 M C -0.064 176.239 176.300 0.004 0.000 1.130 77 M CA -0.268 55.036 55.300 0.006 0.000 1.162 77 M CB 0.653 33.253 32.600 0.001 0.000 1.497 77 M HN -0.027 nan 8.290 nan 0.000 0.456 78 I N 5.056 125.630 120.570 0.007 0.000 2.517 78 I HA 0.137 4.310 4.170 0.005 0.000 0.285 78 I C -1.777 174.336 176.117 -0.006 0.000 1.106 78 I CA -2.299 59.005 61.300 0.005 0.000 1.402 78 I CB -0.600 37.406 38.000 0.010 0.000 1.399 78 I HN 0.345 nan 8.210 nan 0.000 0.535 79 P HA 0.133 nan 4.420 nan 0.000 0.276 79 P C -0.556 176.731 177.300 -0.020 0.000 1.261 79 P CA -0.738 62.348 63.100 -0.023 0.000 0.800 79 P CB 1.434 33.111 31.700 -0.039 0.000 1.066 80 L N 2.515 123.726 121.223 -0.021 0.000 2.282 80 L HA 0.265 4.607 4.340 0.005 0.000 0.287 80 L C 0.383 177.237 176.870 -0.026 0.000 1.075 80 L CA -0.265 54.563 54.840 -0.020 0.000 0.839 80 L CB -0.745 41.305 42.059 -0.016 0.000 1.219 80 L HN 0.396 nan 8.230 nan 0.000 0.434 81 R N 3.382 123.865 120.500 -0.030 0.000 2.531 81 R HA 0.653 4.996 4.340 0.005 0.000 0.273 81 R C -0.015 176.264 176.300 -0.036 0.000 1.070 81 R CA -0.093 55.984 56.100 -0.039 0.000 1.112 81 R CB 1.136 31.410 30.300 -0.044 0.000 1.049 81 R HN 0.864 nan 8.270 nan 0.000 0.508 82 G N 0.537 109.312 108.800 -0.041 0.000 2.362 82 G HA2 -0.084 3.879 3.960 0.005 0.000 0.189 82 G HA3 -0.084 3.879 3.960 0.005 0.000 0.189 82 G C 0.094 174.973 174.900 -0.034 0.000 1.374 82 G CA -0.506 44.573 45.100 -0.036 0.000 1.140 82 G HN 0.837 nan 8.290 nan 0.000 0.611 83 C N 1.376 120.652 119.300 -0.039 0.000 2.780 83 C HA 0.590 5.053 4.460 0.005 0.000 0.267 83 C C 1.217 176.191 174.990 -0.026 0.000 1.266 83 C CA -0.503 58.493 59.018 -0.037 0.000 1.709 83 C CB -1.253 26.457 27.740 -0.051 0.000 1.975 83 C HN 0.585 nan 8.230 nan 0.000 0.582 84 I N 2.873 123.430 120.570 -0.023 0.000 2.371 84 I HA 0.166 4.339 4.170 0.005 0.000 0.290 84 I C 1.369 177.476 176.117 -0.017 0.000 1.028 84 I CA 0.282 61.572 61.300 -0.017 0.000 1.345 84 I CB 0.783 38.773 38.000 -0.018 0.000 1.407 84 I HN 0.189 nan 8.210 nan 0.000 0.501 85 D N 4.018 124.410 120.400 -0.014 0.000 2.106 85 D HA -0.249 4.393 4.640 0.005 0.000 0.191 85 D C 0.609 176.900 176.300 -0.016 0.000 0.997 85 D CA 1.726 55.718 54.000 -0.013 0.000 0.834 85 D CB 0.251 41.045 40.800 -0.010 0.000 0.956 85 D HN 0.598 nan 8.370 nan 0.000 0.448 86 D N -1.819 118.568 120.400 -0.021 0.000 2.846 86 D HA 0.245 4.887 4.640 0.005 0.000 0.279 86 D C 0.007 176.284 176.300 -0.037 0.000 1.222 86 D CA -0.303 53.682 54.000 -0.024 0.000 0.769 86 D CB -0.209 40.579 40.800 -0.021 0.000 1.299 86 D HN 0.211 nan 8.370 nan 0.000 0.537 87 R N -0.173 120.306 120.500 -0.036 0.000 2.248 87 R HA -0.220 4.122 4.340 0.005 0.000 0.154 87 R C 0.052 176.292 176.300 -0.100 0.000 0.881 87 R CA 1.716 57.791 56.100 -0.042 0.000 1.877 87 R CB -1.353 28.931 30.300 -0.026 0.000 0.832 87 R HN 0.368 nan 8.270 nan 0.000 0.665 88 I N 2.337 122.814 120.570 -0.154 0.000 2.389 88 I HA 0.325 4.497 4.170 0.005 0.000 0.288 88 I C -2.311 173.714 176.117 -0.154 0.000 0.999 88 I CA -2.390 58.714 61.300 -0.326 0.000 1.129 88 I CB 1.870 39.656 38.000 -0.358 0.000 1.288 88 I HN -0.134 nan 8.210 nan 0.000 0.444 89 P HA 0.051 nan 4.420 nan 0.000 0.268 89 P C 0.767 178.117 177.300 0.082 0.000 1.205 89 P CA -0.105 63.017 63.100 0.036 0.000 0.771 89 P CB 0.622 32.388 31.700 0.111 0.000 0.858 90 T N -2.211 112.367 114.554 0.041 0.000 3.051 90 T HA 0.025 4.378 4.350 0.005 0.000 0.255 90 T C 0.489 175.210 174.700 0.036 0.000 1.085 90 T CA 0.138 62.245 62.100 0.011 0.000 1.109 90 T CB -0.506 68.355 68.868 -0.011 0.000 0.921 90 T HN 0.319 nan 8.240 nan 0.000 0.488 91 D N 2.738 123.182 120.400 0.073 0.000 2.348 91 D HA 0.252 4.895 4.640 0.005 0.000 0.253 91 D C -1.588 174.794 176.300 0.137 0.000 1.161 91 D CA -2.159 51.890 54.000 0.082 0.000 0.876 91 D CB 1.515 42.363 40.800 0.080 0.000 1.160 91 D HN -0.046 nan 8.370 nan 0.000 0.459 92 P HA -0.168 nan 4.420 nan 0.000 0.216 92 P C 1.066 178.468 177.300 0.170 0.000 1.153 92 P CA 1.413 64.595 63.100 0.137 0.000 0.858 92 P CB 0.143 31.887 31.700 0.073 0.000 0.789 93 T N -1.141 113.501 114.554 0.147 0.000 2.708 93 T HA -0.122 4.231 4.350 0.005 0.000 0.266 93 T C 1.804 176.668 174.700 0.275 0.000 1.037 93 T CA 1.472 63.676 62.100 0.174 0.000 1.146 93 T CB -0.723 68.239 68.868 0.157 0.000 0.865 93 T HN 0.106 nan 8.240 nan 0.000 0.435 94 M N -0.369 119.385 119.600 0.257 0.000 2.156 94 M HA 0.012 4.495 4.480 0.005 0.000 0.264 94 M C 2.193 178.677 176.300 0.307 0.000 1.067 94 M CA 1.359 56.840 55.300 0.303 0.000 1.131 94 M CB -0.488 32.214 32.600 0.169 0.000 1.368 94 M HN 0.185 nan 8.290 nan 0.000 0.416 95 Y N 1.688 122.081 120.300 0.156 0.000 2.181 95 Y HA -0.289 4.260 4.550 -0.002 0.000 0.284 95 Y C 2.382 178.373 175.900 0.152 0.000 1.179 95 Y CA 1.737 59.923 58.100 0.144 0.000 1.179 95 Y CB -0.136 38.371 38.460 0.078 0.000 0.973 95 Y HN 0.073 nan 8.280 nan 0.000 0.519 96 R N -0.426 120.092 120.500 0.031 0.000 2.127 96 R HA -0.190 4.153 4.340 0.005 0.000 0.238 96 R C 2.090 178.186 176.300 -0.340 0.000 1.134 96 R CA 1.666 57.654 56.100 -0.187 0.000 0.975 96 R CB -1.529 28.602 30.300 -0.281 0.000 0.865 96 R HN 0.447 nan 8.270 nan 0.000 0.447 97 F N -0.805 119.124 119.950 -0.036 0.000 2.186 97 F HA -0.154 4.374 4.527 0.002 0.000 0.299 97 F C 2.364 178.116 175.800 -0.080 0.000 1.090 97 F CA 0.872 58.851 58.000 -0.035 0.000 1.307 97 F CB -0.757 38.242 39.000 -0.002 0.000 1.019 97 F HN -0.006 nan 8.300 nan 0.000 0.489 98 Y N 1.158 121.383 120.300 -0.124 0.000 2.181 98 Y HA -0.237 4.317 4.550 0.007 0.000 0.288 98 Y C 2.479 178.173 175.900 -0.344 0.000 1.146 98 Y CA 1.942 59.883 58.100 -0.265 0.000 1.164 98 Y CB -0.514 37.697 38.460 -0.414 0.000 0.982 98 Y HN 0.168 nan 8.280 nan 0.000 0.515 99 E N -0.359 119.559 120.200 -0.471 0.000 2.110 99 E HA -0.256 4.097 4.350 0.005 0.000 0.193 99 E C 2.324 178.800 176.600 -0.207 0.000 0.988 99 E CA 1.304 57.508 56.400 -0.328 0.000 0.804 99 E CB -0.256 29.354 29.700 -0.150 0.000 0.745 99 E HN 0.481 nan 8.360 nan 0.000 0.458 100 M N 0.852 120.367 119.600 -0.143 0.000 2.108 100 M HA -0.203 4.280 4.480 0.005 0.000 0.261 100 M C 1.961 178.247 176.300 -0.023 0.000 1.066 100 M CA 1.501 56.793 55.300 -0.013 0.000 1.107 100 M CB -0.427 32.179 32.600 0.011 0.000 1.356 100 M HN 0.252 nan 8.290 nan 0.000 0.406 101 L N -0.252 120.885 121.223 -0.143 0.000 2.046 101 L HA -0.245 4.097 4.340 0.005 0.000 0.208 101 L C 2.650 179.379 176.870 -0.235 0.000 1.077 101 L CA 1.208 55.937 54.840 -0.185 0.000 0.747 101 L CB -1.070 40.809 42.059 -0.300 0.000 0.896 101 L HN 0.353 nan 8.230 nan 0.000 0.432 102 Q N -0.332 119.250 119.800 -0.363 0.000 2.170 102 Q HA -0.130 4.213 4.340 0.005 0.000 0.203 102 Q C 2.300 178.193 176.000 -0.179 0.000 0.976 102 Q CA 1.307 56.948 55.803 -0.270 0.000 0.858 102 Q CB -0.090 28.496 28.738 -0.253 0.000 0.907 102 Q HN 0.431 nan 8.270 nan 0.000 0.433 103 V N -1.339 118.462 119.914 -0.188 0.000 2.492 103 V HA -0.127 3.996 4.120 0.005 0.000 0.241 103 V C 1.213 177.068 176.094 -0.399 0.000 1.041 103 V CA 1.214 63.334 62.300 -0.299 0.000 1.057 103 V CB -0.316 31.293 31.823 -0.356 0.000 0.711 103 V HN 0.253 nan 8.190 nan 0.000 0.468 104 Y N 0.458 120.716 120.300 -0.070 0.000 2.467 104 Y HA 0.345 4.897 4.550 0.005 0.000 0.250 104 Y C 2.249 178.117 175.900 -0.052 0.000 1.155 104 Y CA 0.317 58.386 58.100 -0.051 0.000 1.249 104 Y CB 0.087 38.523 38.460 -0.041 0.000 1.146 104 Y HN 0.232 nan 8.280 nan 0.000 0.524 105 G N 0.483 109.303 108.800 0.034 0.000 2.476 105 G HA2 -0.340 3.623 3.960 0.005 0.000 0.218 105 G HA3 -0.340 3.623 3.960 0.005 0.000 0.218 105 G C 1.779 176.685 174.900 0.010 0.000 1.164 105 G CA 1.948 47.048 45.100 0.002 0.000 0.768 105 G HN 0.423 nan 8.290 nan 0.000 0.560 106 T N -2.007 112.550 114.554 0.005 0.000 2.951 106 T HA -0.030 4.323 4.350 0.005 0.000 0.268 106 T C 2.303 177.021 174.700 0.031 0.000 1.073 106 T CA 1.839 63.947 62.100 0.013 0.000 1.134 106 T CB -0.453 68.418 68.868 0.005 0.000 0.884 106 T HN 0.169 nan 8.240 nan 0.000 0.479 107 T N 2.425 117.015 114.554 0.060 0.000 2.812 107 T HA 0.169 4.522 4.350 0.005 0.000 0.264 107 T C 1.904 176.642 174.700 0.063 0.000 1.042 107 T CA 0.879 63.035 62.100 0.092 0.000 1.140 107 T CB -0.505 68.484 68.868 0.201 0.000 0.870 107 T HN 0.259 nan 8.240 nan 0.000 0.445 108 L N 0.991 122.250 121.223 0.059 0.000 1.990 108 L HA -0.204 4.139 4.340 0.005 0.000 0.213 108 L C 2.736 179.578 176.870 -0.046 0.000 1.072 108 L CA 1.668 56.515 54.840 0.012 0.000 0.755 108 L CB -0.530 41.536 42.059 0.012 0.000 0.889 108 L HN 0.222 nan 8.230 nan 0.000 0.432 109 K N 0.145 120.506 120.400 -0.064 0.000 2.032 109 K HA -0.231 4.092 4.320 0.005 0.000 0.209 109 K C 2.116 178.592 176.600 -0.206 0.000 1.048 109 K CA 1.586 57.769 56.287 -0.174 0.000 0.927 109 K CB -0.146 32.318 32.500 -0.061 0.000 0.712 109 K HN 0.295 nan 8.250 nan 0.000 0.441 110 A N 1.251 124.053 122.820 -0.030 0.000 1.902 110 A HA -0.106 4.216 4.320 0.005 0.000 0.217 110 A C 2.137 179.737 177.584 0.027 0.000 1.181 110 A CA 1.263 53.323 52.037 0.039 0.000 0.623 110 A CB -0.473 18.560 19.000 0.055 0.000 0.818 110 A HN 0.337 nan 8.150 nan 0.000 0.443 111 L N -0.848 120.380 121.223 0.009 0.000 2.131 111 L HA -0.083 4.259 4.340 0.005 0.000 0.206 111 L C 2.488 179.387 176.870 0.048 0.000 1.087 111 L CA 0.574 55.429 54.840 0.024 0.000 0.767 111 L CB -0.469 41.606 42.059 0.027 0.000 0.917 111 L HN 0.224 nan 8.230 nan 0.000 0.441 112 V N -0.368 119.558 119.914 0.020 0.000 2.287 112 V HA -0.323 3.800 4.120 0.005 0.000 0.248 112 V C 2.573 178.725 176.094 0.097 0.000 1.053 112 V CA 1.762 64.115 62.300 0.088 0.000 1.027 112 V CB -0.738 31.023 31.823 -0.104 0.000 0.646 112 V HN 0.456 nan 8.190 nan 0.000 0.447 113 H N -0.273 118.857 119.070 0.101 0.000 2.357 113 H HA -0.138 4.420 4.556 0.004 0.000 0.301 113 H C 2.323 177.669 175.328 0.030 0.000 1.082 113 H CA 1.843 57.935 56.048 0.074 0.000 1.342 113 H CB -0.207 29.594 29.762 0.065 0.000 1.389 113 H HN 0.600 nan 8.280 nan 0.000 0.511 114 E N 1.232 121.505 120.200 0.121 0.000 2.051 114 E HA -0.139 4.214 4.350 0.005 0.000 0.192 114 E C 1.763 178.333 176.600 -0.050 0.000 0.991 114 E CA 1.123 57.544 56.400 0.035 0.000 0.799 114 E CB 0.193 29.905 29.700 0.019 0.000 0.748 114 E HN 0.353 nan 8.360 nan 0.000 0.449 115 K N -1.192 119.145 120.400 -0.105 0.000 2.243 115 K HA -0.010 4.312 4.320 0.005 0.000 0.201 115 K C 1.429 177.669 176.600 -0.601 0.000 1.051 115 K CA 0.928 57.000 56.287 -0.359 0.000 0.970 115 K CB 0.174 32.390 32.500 -0.474 0.000 0.755 115 K HN 0.162 nan 8.250 nan 0.000 0.465 116 F N -0.685 119.093 119.950 -0.286 0.000 2.549 116 F HA 0.281 4.811 4.527 0.005 0.000 0.275 116 F C 1.128 176.622 175.800 -0.510 0.000 0.990 116 F CA 0.328 57.938 58.000 -0.650 0.000 1.274 116 F CB 0.838 39.084 39.000 -1.257 0.000 1.064 116 F HN 0.090 nan 8.300 nan 0.000 0.715 117 G N -0.025 108.765 108.800 -0.016 0.000 2.315 117 G HA2 -0.017 3.946 3.960 0.005 0.000 0.296 117 G HA3 -0.017 3.946 3.960 0.005 0.000 0.296 117 G C -1.871 173.257 174.900 0.379 0.000 1.289 117 G CA -0.967 44.241 45.100 0.179 0.000 0.996 117 G HN -0.010 nan 8.290 nan 0.000 0.487 118 D N 0.694 121.253 120.400 0.265 0.000 2.425 118 D HA 0.572 5.215 4.640 0.005 0.000 0.247 118 D C 0.918 177.425 176.300 0.345 0.000 1.147 118 D CA 2.384 56.490 54.000 0.176 0.000 0.879 118 D CB 0.698 41.506 40.800 0.014 0.000 1.179 118 D HN 1.782 nan 8.370 nan 0.000 0.456 119 G N 1.867 110.887 108.800 0.367 0.000 2.288 119 G HA2 0.212 4.174 3.960 0.005 0.000 0.227 119 G HA3 0.212 4.174 3.960 0.005 0.000 0.227 119 G C -1.021 174.039 174.900 0.267 0.000 1.339 119 G CA -0.178 45.074 45.100 0.253 0.000 1.057 119 G HN 0.829 nan 8.290 nan 0.000 0.470 120 I N -2.312 118.341 120.570 0.138 0.000 3.074 120 I HA 0.799 4.972 4.170 0.005 0.000 0.310 120 I C -0.783 175.364 176.117 0.050 0.000 1.153 120 I CA -1.571 59.777 61.300 0.079 0.000 0.993 120 I CB 2.160 40.172 38.000 0.019 0.000 1.237 120 I HN 0.420 nan 8.210 nan 0.000 0.443 121 I N 3.422 123.984 120.570 -0.015 0.000 2.312 121 I HA 0.447 4.620 4.170 0.005 0.000 0.291 121 I C 0.970 177.072 176.117 -0.025 0.000 1.031 121 I CA -0.326 60.940 61.300 -0.056 0.000 1.293 121 I CB 0.700 38.641 38.000 -0.100 0.000 1.403 121 I HN 0.845 nan 8.210 nan 0.000 0.484 122 A N 5.121 127.934 122.820 -0.012 0.000 2.466 122 A HA 0.477 4.800 4.320 0.005 0.000 0.238 122 A C 0.928 178.510 177.584 -0.004 0.000 1.074 122 A CA 0.349 52.381 52.037 -0.009 0.000 0.774 122 A CB 0.366 19.367 19.000 0.002 0.000 1.015 122 A HN 0.902 nan 8.150 nan 0.000 0.498 123 A N 1.292 124.056 122.820 -0.093 0.000 2.470 123 A HA 0.415 4.738 4.320 0.005 0.000 0.251 123 A C 1.025 178.512 177.584 -0.162 0.000 1.245 123 A CA 0.117 51.980 52.037 -0.290 0.000 0.932 123 A CB -0.067 18.735 19.000 -0.330 0.000 1.037 123 A HN 0.628 nan 8.150 nan 0.000 0.522 124 I N -0.985 119.584 120.570 -0.003 0.000 3.345 124 I HA 0.100 4.272 4.170 0.005 0.000 0.258 124 I C 0.419 176.606 176.117 0.115 0.000 1.134 124 I CA 0.463 61.793 61.300 0.049 0.000 1.457 124 I CB -1.174 36.834 38.000 0.014 0.000 1.425 124 I HN 0.242 nan 8.210 nan 0.000 0.461 125 N N 2.262 121.018 118.700 0.093 0.000 2.671 125 N HA 0.080 4.823 4.740 0.005 0.000 0.274 125 N C -1.418 174.198 175.510 0.176 0.000 1.188 125 N CA 0.205 53.312 53.050 0.096 0.000 1.065 125 N CB -0.694 37.820 38.487 0.045 0.000 1.415 125 N HN 0.110 nan 8.380 nan 0.000 0.511 126 F N 2.080 122.025 119.950 -0.008 0.000 2.652 126 F HA 0.317 4.848 4.527 0.007 0.000 0.320 126 F C -1.614 174.189 175.800 0.004 0.000 1.115 126 F CA -0.976 57.020 58.000 -0.007 0.000 1.053 126 F CB 0.927 39.920 39.000 -0.011 0.000 1.297 126 F HN 0.225 nan 8.300 nan 0.000 0.471 127 K N 6.366 126.412 120.400 -0.591 0.000 2.385 127 K HA 0.847 5.170 4.320 0.005 0.000 0.248 127 K C -2.341 173.809 176.600 -0.751 0.000 0.955 127 K CA -0.942 55.071 56.287 -0.458 0.000 0.816 127 K CB 2.865 35.236 32.500 -0.215 0.000 1.250 127 K HN 0.818 nan 8.250 nan 0.000 0.434 128 L N 2.082 123.082 121.223 -0.372 0.000 2.401 128 L HA 0.624 4.967 4.340 0.005 0.000 0.266 128 L C -1.995 174.812 176.870 -0.104 0.000 0.991 128 L CA -0.294 54.399 54.840 -0.244 0.000 0.818 128 L CB 1.922 43.971 42.059 -0.017 0.000 1.321 128 L HN 1.082 nan 8.230 nan 0.000 0.413 129 D N 3.345 123.698 120.400 -0.080 0.000 2.753 129 D HA 0.370 5.012 4.640 0.005 0.000 0.224 129 D C -1.585 174.705 176.300 -0.017 0.000 1.213 129 D CA -0.401 53.575 54.000 -0.039 0.000 0.833 129 D CB 2.449 43.227 40.800 -0.038 0.000 1.607 129 D HN 0.336 nan 8.370 nan 0.000 0.463 130 V N 1.242 121.155 119.914 -0.003 0.000 2.417 130 V HA 0.452 4.575 4.120 0.005 0.000 0.291 130 V C -0.018 176.089 176.094 0.021 0.000 1.024 130 V CA -0.576 61.735 62.300 0.019 0.000 0.861 130 V CB 1.406 33.242 31.823 0.022 0.000 0.985 130 V HN 0.436 nan 8.190 nan 0.000 0.436 131 K N 3.099 123.514 120.400 0.026 0.000 2.397 131 K HA 0.491 4.814 4.320 0.005 0.000 0.253 131 K C -0.733 175.884 176.600 0.028 0.000 0.932 131 K CA -0.979 55.321 56.287 0.022 0.000 0.795 131 K CB 2.435 34.943 32.500 0.013 0.000 1.159 131 K HN 0.617 nan 8.250 nan 0.000 0.424 132 K N 2.296 122.713 120.400 0.027 0.000 2.312 132 K HA 0.251 4.574 4.320 0.005 0.000 0.287 132 K C -1.089 175.523 176.600 0.020 0.000 1.062 132 K CA -0.269 56.034 56.287 0.027 0.000 0.934 132 K CB 0.784 33.301 32.500 0.029 0.000 1.027 132 K HN 0.237 nan 8.250 nan 0.000 0.478 133 V N 3.946 123.871 119.914 0.019 0.000 2.588 133 V HA 0.524 4.647 4.120 0.005 0.000 0.304 133 V C -0.237 175.865 176.094 0.013 0.000 1.042 133 V CA -1.130 61.178 62.300 0.014 0.000 0.877 133 V CB 1.458 33.288 31.823 0.011 0.000 0.996 133 V HN 1.020 nan 8.190 nan 0.000 0.425 134 A N 2.955 125.782 122.820 0.011 0.000 2.567 134 A HA 0.197 4.520 4.320 0.005 0.000 0.240 134 A C 0.175 177.764 177.584 0.009 0.000 1.053 134 A CA 0.300 52.343 52.037 0.010 0.000 0.755 134 A CB -0.040 18.965 19.000 0.009 0.000 0.978 134 A HN 0.840 nan 8.150 nan 0.000 0.507 135 D N 3.180 123.586 120.400 0.009 0.000 2.313 135 D HA 0.324 4.966 4.640 0.005 0.000 0.239 135 D C -1.494 174.810 176.300 0.006 0.000 1.142 135 D CA -1.823 52.181 54.000 0.007 0.000 0.847 135 D CB 1.318 42.123 40.800 0.008 0.000 1.082 135 D HN 0.158 nan 8.370 nan 0.000 0.480 136 P HA -0.172 nan 4.420 nan 0.000 0.217 136 P C 0.042 177.344 177.300 0.005 0.000 1.158 136 P CA 1.359 64.462 63.100 0.004 0.000 0.887 136 P CB 0.205 31.907 31.700 0.003 0.000 0.792 137 E N -0.563 119.640 120.200 0.005 0.000 2.320 137 E HA 0.384 4.737 4.350 0.005 0.000 0.189 137 E C 0.427 177.030 176.600 0.006 0.000 1.100 137 E CA -0.018 56.385 56.400 0.005 0.000 1.009 137 E CB -0.677 29.026 29.700 0.005 0.000 1.145 137 E HN 0.165 nan 8.360 nan 0.000 0.454 138 G N -0.170 108.634 108.800 0.006 0.000 3.039 138 G HA2 0.220 4.183 3.960 0.005 0.000 0.686 138 G HA3 0.220 4.183 3.960 0.005 0.000 0.686 138 G C 0.243 175.148 174.900 0.008 0.000 1.066 138 G CA -0.532 44.572 45.100 0.007 0.000 0.774 138 G HN 0.742 nan 8.290 nan 0.000 0.591 139 G N 1.058 109.863 108.800 0.009 0.000 2.582 139 G HA2 0.360 4.322 3.960 0.005 0.000 0.222 139 G HA3 0.360 4.322 3.960 0.005 0.000 0.222 139 G C -0.435 174.473 174.900 0.012 0.000 1.311 139 G CA 0.303 45.409 45.100 0.011 0.000 0.915 139 G HN 1.503 nan 8.290 nan 0.000 0.528 140 E N 0.018 120.227 120.200 0.015 0.000 2.212 140 E HA 0.643 4.995 4.350 0.005 0.000 0.268 140 E C -0.014 176.596 176.600 0.018 0.000 0.902 140 E CA -0.825 55.585 56.400 0.017 0.000 0.779 140 E CB 1.949 31.662 29.700 0.021 0.000 1.172 140 E HN 0.546 nan 8.360 nan 0.000 0.409 141 R N 0.813 121.324 120.500 0.018 0.000 2.711 141 R HA 0.684 5.027 4.340 0.005 0.000 0.284 141 R C -0.937 175.379 176.300 0.027 0.000 0.968 141 R CA -0.957 55.154 56.100 0.018 0.000 0.924 141 R CB 1.929 32.237 30.300 0.013 0.000 1.162 141 R HN 0.500 nan 8.270 nan 0.000 0.465 142 A N 2.022 124.862 122.820 0.034 0.000 2.292 142 A HA 0.521 4.844 4.320 0.005 0.000 0.319 142 A C -0.484 177.128 177.584 0.047 0.000 1.206 142 A CA -0.607 51.460 52.037 0.050 0.000 0.835 142 A CB 1.118 20.167 19.000 0.081 0.000 1.164 142 A HN 0.411 nan 8.150 nan 0.000 0.505 143 V N 4.285 124.224 119.914 0.042 0.000 2.326 143 V HA 0.309 4.432 4.120 0.005 0.000 0.281 143 V C -0.571 175.550 176.094 0.045 0.000 1.015 143 V CA -0.073 62.248 62.300 0.035 0.000 0.823 143 V CB 0.717 32.550 31.823 0.017 0.000 1.009 143 V HN 0.724 nan 8.190 nan 0.000 0.436 144 I N 4.031 124.642 120.570 0.068 0.000 2.336 144 I HA 0.429 4.601 4.170 0.005 0.000 0.292 144 I C 0.472 176.614 176.117 0.042 0.000 0.991 144 I CA 0.391 61.736 61.300 0.074 0.000 1.227 144 I CB 1.868 39.962 38.000 0.156 0.000 1.366 144 I HN 0.513 nan 8.210 nan 0.000 0.466 145 T N 7.437 121.993 114.554 0.003 0.000 2.770 145 T HA 0.558 4.911 4.350 0.005 0.000 0.283 145 T C -0.228 174.424 174.700 -0.080 0.000 0.988 145 T CA -0.491 61.592 62.100 -0.028 0.000 0.957 145 T CB 0.544 69.384 68.868 -0.046 0.000 0.930 145 T HN 0.240 nan 8.240 nan 0.000 0.443 146 L N 3.629 124.824 121.223 -0.047 0.000 2.262 146 L HA 0.484 4.827 4.340 0.005 0.000 0.288 146 L C -0.088 176.683 176.870 -0.165 0.000 1.035 146 L CA -0.757 54.031 54.840 -0.086 0.000 0.820 146 L CB 0.740 42.941 42.059 0.236 0.000 1.204 146 L HN 0.524 nan 8.230 nan 0.000 0.424 147 D N 3.172 123.308 120.400 -0.440 0.000 2.464 147 D HA 0.559 5.201 4.640 0.005 0.000 0.243 147 D C -0.221 175.959 176.300 -0.201 0.000 1.104 147 D CA -0.116 53.736 54.000 -0.247 0.000 0.883 147 D CB 1.498 42.163 40.800 -0.225 0.000 1.050 147 D HN 0.579 nan 8.370 nan 0.000 0.524 148 G N 2.069 110.868 108.800 -0.003 0.000 2.574 148 G HA2 0.450 4.412 3.960 0.005 0.000 0.299 148 G HA3 0.450 4.412 3.960 0.005 0.000 0.299 148 G C -0.980 173.940 174.900 0.034 0.000 1.298 148 G CA -0.919 44.241 45.100 0.101 0.000 0.952 148 G HN 0.340 nan 8.290 nan 0.000 0.477 149 K N -0.001 120.421 120.400 0.037 0.000 2.249 149 K HA 0.370 4.693 4.320 0.005 0.000 0.280 149 K C -0.791 175.803 176.600 -0.010 0.000 1.033 149 K CA -0.654 55.643 56.287 0.018 0.000 0.946 149 K CB 0.644 33.154 32.500 0.017 0.000 1.005 149 K HN 0.471 nan 8.250 nan 0.000 0.469 150 Y N 5.248 125.458 120.300 -0.150 0.000 2.465 150 Y HA 0.220 4.772 4.550 0.004 0.000 0.331 150 Y C -1.137 174.732 175.900 -0.052 0.000 1.102 150 Y CA -0.177 57.809 58.100 -0.189 0.000 1.358 150 Y CB 0.309 38.636 38.460 -0.223 0.000 1.213 150 Y HN 0.406 nan 8.280 nan 0.000 0.525 151 L N 10.214 131.102 121.223 -0.558 0.000 2.318 151 L HA 0.409 4.752 4.340 0.005 0.000 0.277 151 L C -2.291 174.139 176.870 -0.732 0.000 1.008 151 L CA -2.211 52.313 54.840 -0.526 0.000 0.846 151 L CB 1.538 43.460 42.059 -0.228 0.000 1.220 151 L HN 0.551 nan 8.230 nan 0.000 0.423 152 P HA 0.090 nan 4.420 nan 0.000 0.271 152 P C -0.504 176.717 177.300 -0.133 0.000 1.218 152 P CA -0.163 62.671 63.100 -0.444 0.000 0.780 152 P CB 0.979 32.560 31.700 -0.199 0.000 0.901 153 T N 3.476 118.032 114.554 0.003 0.000 2.770 153 T HA 0.296 4.649 4.350 0.005 0.000 0.297 153 T C 0.065 174.811 174.700 0.077 0.000 0.997 153 T CA -0.507 61.620 62.100 0.045 0.000 0.949 153 T CB 0.371 69.279 68.868 0.067 0.000 0.941 153 T HN 0.260 nan 8.240 nan 0.000 0.457 154 K N 3.233 123.687 120.400 0.089 0.000 2.208 154 K HA 0.610 4.933 4.320 0.005 0.000 0.247 154 K C -2.360 174.333 176.600 0.154 0.000 0.953 154 K CA -2.022 54.328 56.287 0.104 0.000 0.837 154 K CB 0.819 33.373 32.500 0.090 0.000 1.131 154 K HN 0.306 nan 8.250 nan 0.000 0.431 155 P HA 0.116 nan 4.420 nan 0.000 0.271 155 P C -0.922 176.470 177.300 0.154 0.000 1.233 155 P CA -0.160 62.963 63.100 0.039 0.000 0.789 155 P CB 0.250 31.933 31.700 -0.028 0.000 0.951 156 F N 0.000 119.951 119.950 0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.004 0.000 0.279 156 F CA 0.000 58.000 58.000 0.000 0.000 1.383 156 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574