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 2it0_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELVDTTEMYL RTIYDLEEEG VTPLRARIAE RLDQSGPTVS QTVSRMERDG DATA SEQUENCE LLRVAGDRHL ELTEKGRALA IAVMRKHRLA ERLLVDVIGL PWEEVHAEAC DATA SEQUENCE RWEHVMSEDV ERRLVKVLNN PTTSPFGNPI PGLVELGVAS ENLYF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.603 176.600 0.005 0.000 1.382 3 E CA 0.000 56.403 56.400 0.006 0.000 0.976 3 E CB 0.000 29.705 29.700 0.009 0.000 0.812 4 L N 1.217 122.428 121.223 -0.019 0.000 2.567 4 L HA 0.239 4.579 4.340 -0.000 0.000 0.225 4 L C 0.977 177.752 176.870 -0.159 0.000 1.119 4 L CA 0.646 55.458 54.840 -0.047 0.000 0.871 4 L CB 0.462 42.499 42.059 -0.037 0.000 1.036 4 L HN 0.236 nan 8.230 nan 0.000 0.459 5 V N -1.860 117.987 119.914 -0.111 0.000 0.481 5 V HA -0.400 3.720 4.120 -0.000 0.000 0.092 5 V C 0.188 176.159 176.094 -0.204 0.000 2.400 5 V CA 2.155 64.379 62.300 -0.127 0.000 3.646 5 V CB -0.848 30.948 31.823 -0.045 0.000 0.927 5 V HN 0.608 nan 8.190 nan 0.000 0.973 6 D N -1.306 118.863 120.400 -0.384 0.000 2.479 6 D HA 0.501 5.141 4.640 -0.000 0.000 0.246 6 D C 0.673 176.829 176.300 -0.241 0.000 1.336 6 D CA 0.491 54.327 54.000 -0.273 0.000 0.967 6 D CB 1.973 42.637 40.800 -0.228 0.000 1.275 6 D HN 0.184 nan 8.370 nan 0.000 0.577 7 T N 1.550 116.008 114.554 -0.161 0.000 2.622 7 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 7 T C 1.663 176.273 174.700 -0.151 0.000 1.047 7 T CA 2.093 64.105 62.100 -0.147 0.000 1.159 7 T CB -0.248 68.487 68.868 -0.221 0.000 0.863 7 T HN 0.485 nan 8.240 nan 0.000 0.422 8 T N 2.141 116.584 114.554 -0.185 0.000 2.592 8 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 8 T C 1.916 176.624 174.700 0.012 0.000 1.060 8 T CA 1.793 63.816 62.100 -0.128 0.000 1.167 8 T CB -0.534 68.279 68.868 -0.091 0.000 0.863 8 T HN 0.539 nan 8.240 nan 0.000 0.431 9 E N 0.113 120.324 120.200 0.019 0.000 2.160 9 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 9 E C 2.288 178.987 176.600 0.166 0.000 0.991 9 E CA 0.902 57.363 56.400 0.100 0.000 0.810 9 E CB -0.121 29.680 29.700 0.168 0.000 0.742 9 E HN 0.349 nan 8.360 nan 0.000 0.466 10 M N -0.553 119.139 119.600 0.154 0.000 2.156 10 M HA -0.111 4.368 4.480 -0.000 0.000 0.264 10 M C 1.871 178.309 176.300 0.229 0.000 1.067 10 M CA 1.347 56.767 55.300 0.201 0.000 1.131 10 M CB -0.704 31.986 32.600 0.151 0.000 1.368 10 M HN 0.139 nan 8.290 nan 0.000 0.416 11 Y N 1.077 121.385 120.300 0.013 0.000 2.053 11 Y HA -0.224 4.324 4.550 -0.003 0.000 0.277 11 Y C 2.464 178.380 175.900 0.027 0.000 1.159 11 Y CA 1.488 59.596 58.100 0.014 0.000 1.125 11 Y CB -1.296 37.168 38.460 0.006 0.000 0.969 11 Y HN 0.126 nan 8.280 nan 0.000 0.492 12 L N -0.649 120.696 121.223 0.204 0.000 1.997 12 L HA -0.317 4.022 4.340 -0.000 0.000 0.216 12 L C 2.760 179.696 176.870 0.110 0.000 1.074 12 L CA 1.762 56.675 54.840 0.123 0.000 0.763 12 L CB -0.577 41.528 42.059 0.077 0.000 0.890 12 L HN 0.155 nan 8.230 nan 0.000 0.434 13 R N -0.341 120.218 120.500 0.098 0.000 2.096 13 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 13 R C 2.181 178.531 176.300 0.082 0.000 1.127 13 R CA 1.935 58.084 56.100 0.081 0.000 0.968 13 R CB -0.433 29.891 30.300 0.040 0.000 0.861 13 R HN 0.350 nan 8.270 nan 0.000 0.440 14 T N 1.215 115.796 114.554 0.045 0.000 2.777 14 T HA -0.052 4.297 4.350 -0.000 0.000 0.266 14 T C 1.917 176.614 174.700 -0.006 0.000 1.040 14 T CA 1.204 63.297 62.100 -0.010 0.000 1.141 14 T CB -0.071 68.751 68.868 -0.075 0.000 0.868 14 T HN 0.184 nan 8.240 nan 0.000 0.444 15 I N -0.235 120.349 120.570 0.023 0.000 2.226 15 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 15 I C 2.158 178.307 176.117 0.053 0.000 1.100 15 I CA 1.387 62.701 61.300 0.024 0.000 1.374 15 I CB -0.347 37.683 38.000 0.050 0.000 1.057 15 I HN 0.233 nan 8.210 nan 0.000 0.413 16 Y N 1.623 121.909 120.300 -0.023 0.000 2.181 16 Y HA -0.335 4.214 4.550 -0.001 0.000 0.288 16 Y C 2.337 178.216 175.900 -0.035 0.000 1.146 16 Y CA 1.718 59.805 58.100 -0.022 0.000 1.164 16 Y CB -0.078 38.374 38.460 -0.012 0.000 0.982 16 Y HN 0.187 nan 8.280 nan 0.000 0.515 17 D N 0.172 120.590 120.400 0.031 0.000 2.133 17 D HA -0.212 4.427 4.640 -0.000 0.000 0.195 17 D C 2.126 178.359 176.300 -0.112 0.000 0.997 17 D CA 1.584 55.550 54.000 -0.057 0.000 0.840 17 D CB -0.266 40.506 40.800 -0.047 0.000 0.947 17 D HN 0.404 nan 8.370 nan 0.000 0.452 18 L N 0.638 121.803 121.223 -0.097 0.000 2.217 18 L HA -0.089 4.250 4.340 -0.000 0.000 0.211 18 L C 2.311 179.102 176.870 -0.131 0.000 1.107 18 L CA 0.721 55.498 54.840 -0.105 0.000 0.783 18 L CB -0.218 41.787 42.059 -0.090 0.000 0.919 18 L HN 0.001 nan 8.230 nan 0.000 0.442 19 E N 0.163 120.261 120.200 -0.171 0.000 2.028 19 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 19 E C 2.009 178.481 176.600 -0.213 0.000 0.988 19 E CA 0.997 57.277 56.400 -0.201 0.000 0.799 19 E CB -0.028 29.508 29.700 -0.275 0.000 0.755 19 E HN 0.437 nan 8.360 nan 0.000 0.447 20 E N 0.808 120.842 120.200 -0.277 0.000 2.065 20 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 20 E C 1.721 178.244 176.600 -0.128 0.000 1.016 20 E CA 1.580 57.855 56.400 -0.207 0.000 0.818 20 E CB -0.057 29.528 29.700 -0.191 0.000 0.749 20 E HN 0.303 nan 8.360 nan 0.000 0.453 21 E N -0.849 119.283 120.200 -0.114 0.000 2.511 21 E HA 0.051 4.401 4.350 -0.000 0.000 0.196 21 E C 0.837 177.390 176.600 -0.078 0.000 1.066 21 E CA 0.322 56.671 56.400 -0.085 0.000 0.871 21 E CB 0.212 29.864 29.700 -0.079 0.000 0.863 21 E HN 0.386 nan 8.360 nan 0.000 0.520 22 G N 1.955 110.700 108.800 -0.091 0.000 2.295 22 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 22 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 22 G C 0.072 174.924 174.900 -0.079 0.000 1.055 22 G CA 0.510 45.562 45.100 -0.081 0.000 0.922 22 G HN 0.354 nan 8.290 nan 0.000 0.503 23 V N -0.540 119.320 119.914 -0.090 0.000 2.513 23 V HA 0.820 4.940 4.120 -0.000 0.000 0.299 23 V C 0.667 176.691 176.094 -0.115 0.000 1.035 23 V CA 0.075 62.321 62.300 -0.089 0.000 0.889 23 V CB 1.594 33.371 31.823 -0.077 0.000 0.988 23 V HN 0.587 nan 8.190 nan 0.000 0.440 24 T N 8.176 122.651 114.554 -0.132 0.000 2.831 24 T HA 0.193 4.543 4.350 -0.000 0.000 0.291 24 T C -2.500 172.090 174.700 -0.184 0.000 0.981 24 T CA -0.101 61.871 62.100 -0.212 0.000 1.174 24 T CB 0.236 68.971 68.868 -0.221 0.000 0.929 24 T HN 0.771 nan 8.240 nan 0.000 0.532 25 P HA 0.317 nan 4.420 nan 0.000 0.268 25 P C -0.611 176.638 177.300 -0.084 0.000 1.541 25 P CA -0.100 62.927 63.100 -0.121 0.000 1.093 25 P CB 0.016 31.660 31.700 -0.094 0.000 1.551 26 L N 2.530 123.715 121.223 -0.064 0.000 2.330 26 L HA 0.452 4.791 4.340 -0.000 0.000 0.271 26 L C 1.852 178.703 176.870 -0.032 0.000 1.013 26 L CA -1.034 53.793 54.840 -0.022 0.000 0.816 26 L CB 1.754 43.807 42.059 -0.010 0.000 1.287 26 L HN 0.135 nan 8.230 nan 0.000 0.435 27 R N 1.119 121.612 120.500 -0.013 0.000 2.139 27 R HA -0.196 4.143 4.340 -0.000 0.000 0.243 27 R C 2.048 178.320 176.300 -0.046 0.000 1.145 27 R CA 1.659 57.743 56.100 -0.027 0.000 0.976 27 R CB -0.302 30.003 30.300 0.008 0.000 0.866 27 R HN 0.858 nan 8.270 nan 0.000 0.449 28 A N 1.143 123.945 122.820 -0.030 0.000 1.933 28 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 28 A C 1.923 179.476 177.584 -0.051 0.000 1.175 28 A CA 1.168 53.186 52.037 -0.032 0.000 0.628 28 A CB -0.275 18.714 19.000 -0.019 0.000 0.814 28 A HN 0.120 nan 8.150 nan 0.000 0.444 29 R N -0.016 120.447 120.500 -0.062 0.000 2.083 29 R HA -0.119 4.220 4.340 -0.000 0.000 0.237 29 R C 2.047 178.286 176.300 -0.101 0.000 1.137 29 R CA 1.668 57.723 56.100 -0.075 0.000 0.951 29 R CB -1.062 29.190 30.300 -0.080 0.000 0.851 29 R HN 0.676 nan 8.270 nan 0.000 0.434 30 I N 0.866 121.350 120.570 -0.143 0.000 2.127 30 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 30 I C 2.648 178.660 176.117 -0.174 0.000 1.075 30 I CA 1.414 62.577 61.300 -0.229 0.000 1.334 30 I CB -0.771 36.983 38.000 -0.411 0.000 1.040 30 I HN 0.096 nan 8.210 nan 0.000 0.405 31 A N 0.918 123.666 122.820 -0.120 0.000 1.915 31 A HA -0.299 4.020 4.320 -0.000 0.000 0.220 31 A C 2.222 179.776 177.584 -0.051 0.000 1.198 31 A CA 2.345 54.344 52.037 -0.064 0.000 0.647 31 A CB -0.827 18.152 19.000 -0.035 0.000 0.825 31 A HN 0.533 nan 8.150 nan 0.000 0.456 32 E N -0.965 119.204 120.200 -0.053 0.000 2.051 32 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 32 E C 2.358 178.933 176.600 -0.042 0.000 0.991 32 E CA 1.234 57.609 56.400 -0.041 0.000 0.799 32 E CB -0.190 29.485 29.700 -0.041 0.000 0.748 32 E HN 0.562 nan 8.360 nan 0.000 0.449 33 R N 0.128 120.593 120.500 -0.059 0.000 2.153 33 R HA 0.065 4.404 4.340 -0.000 0.000 0.218 33 R C 1.886 178.164 176.300 -0.037 0.000 1.072 33 R CA 0.582 56.650 56.100 -0.052 0.000 0.990 33 R CB 0.140 30.399 30.300 -0.068 0.000 0.889 33 R HN 0.176 nan 8.270 nan 0.000 0.452 34 L N 0.216 121.410 121.223 -0.048 0.000 2.693 34 L HA 0.142 4.481 4.340 -0.000 0.000 0.235 34 L C -0.260 176.610 176.870 -0.000 0.000 1.127 34 L CA -0.223 54.605 54.840 -0.019 0.000 0.914 34 L CB 0.018 42.057 42.059 -0.033 0.000 1.193 34 L HN 0.108 nan 8.230 nan 0.000 0.502 35 D N 1.977 122.371 120.400 -0.009 0.000 2.735 35 D HA -0.214 4.426 4.640 -0.000 0.000 0.235 35 D C -0.035 176.271 176.300 0.010 0.000 1.175 35 D CA 0.935 54.935 54.000 0.000 0.000 0.683 35 D CB -0.279 40.525 40.800 0.006 0.000 1.008 35 D HN 0.418 nan 8.370 nan 0.000 0.416 36 Q N -0.195 119.611 119.800 0.009 0.000 2.413 36 Q HA 0.509 4.848 4.340 -0.000 0.000 0.276 36 Q C 0.066 176.078 176.000 0.020 0.000 1.099 36 Q CA -0.812 55.007 55.803 0.027 0.000 0.814 36 Q CB 1.824 30.598 28.738 0.059 0.000 1.379 36 Q HN 0.351 nan 8.270 nan 0.000 0.436 37 S N -0.239 115.477 115.700 0.025 0.000 2.573 37 S HA 0.113 4.583 4.470 -0.000 0.000 0.277 37 S C 1.159 175.774 174.600 0.025 0.000 1.346 37 S CA 0.058 58.271 58.200 0.020 0.000 1.034 37 S CB 0.950 64.162 63.200 0.021 0.000 0.879 37 S HN 0.841 nan 8.310 nan 0.000 0.528 38 G N 2.155 110.965 108.800 0.018 0.000 2.459 38 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 38 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 38 G C -0.954 173.965 174.900 0.032 0.000 1.183 38 G CA 0.785 45.897 45.100 0.020 0.000 0.776 38 G HN 0.684 nan 8.290 nan 0.000 0.552 39 P HA -0.055 nan 4.420 nan 0.000 0.216 39 P C 2.015 179.339 177.300 0.040 0.000 1.150 39 P CA 1.631 64.748 63.100 0.029 0.000 0.837 39 P CB -0.214 31.498 31.700 0.020 0.000 0.786 40 T N -0.316 114.266 114.554 0.047 0.000 2.674 40 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 40 T C 1.809 176.575 174.700 0.110 0.000 1.039 40 T CA 1.803 63.941 62.100 0.063 0.000 1.150 40 T CB -1.119 67.789 68.868 0.068 0.000 0.864 40 T HN 0.037 nan 8.240 nan 0.000 0.427 41 V N 0.413 120.417 119.914 0.149 0.000 2.427 41 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 41 V C 2.466 178.680 176.094 0.199 0.000 1.051 41 V CA 2.432 64.891 62.300 0.266 0.000 1.048 41 V CB -0.953 30.947 31.823 0.129 0.000 0.666 41 V HN 0.464 nan 8.190 nan 0.000 0.456 42 S N -0.436 115.327 115.700 0.105 0.000 2.359 42 S HA -0.362 4.107 4.470 -0.000 0.000 0.223 42 S C 2.188 176.826 174.600 0.063 0.000 1.039 42 S CA 2.432 60.677 58.200 0.075 0.000 1.042 42 S CB -0.599 62.629 63.200 0.046 0.000 0.915 42 S HN 0.839 nan 8.310 nan 0.000 0.439 43 Q N -0.612 119.216 119.800 0.047 0.000 2.135 43 Q HA -0.121 4.218 4.340 -0.000 0.000 0.204 43 Q C 1.934 177.937 176.000 0.005 0.000 0.981 43 Q CA 1.865 57.681 55.803 0.021 0.000 0.856 43 Q CB -0.351 28.393 28.738 0.011 0.000 0.902 43 Q HN 0.552 nan 8.270 nan 0.000 0.425 44 T N -0.178 114.378 114.554 0.004 0.000 2.904 44 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 44 T C 1.746 176.411 174.700 -0.059 0.000 1.059 44 T CA 0.951 62.992 62.100 -0.099 0.000 1.137 44 T CB 0.054 68.745 68.868 -0.295 0.000 0.879 44 T HN 0.086 nan 8.240 nan 0.000 0.467 45 V N 1.208 121.168 119.914 0.077 0.000 2.453 45 V HA -0.123 3.996 4.120 -0.000 0.000 0.247 45 V C 2.642 178.766 176.094 0.050 0.000 1.048 45 V CA 1.485 63.850 62.300 0.109 0.000 1.049 45 V CB -0.605 31.309 31.823 0.153 0.000 0.672 45 V HN 0.415 nan 8.190 nan 0.000 0.457 46 S N -0.527 115.194 115.700 0.034 0.000 2.359 46 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 46 S C 2.132 176.734 174.600 0.002 0.000 1.035 46 S CA 1.525 59.736 58.200 0.017 0.000 1.018 46 S CB -0.333 62.874 63.200 0.012 0.000 0.876 46 S HN 0.477 nan 8.310 nan 0.000 0.448 47 R N 0.434 120.924 120.500 -0.015 0.000 2.083 47 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 47 R C 2.327 178.612 176.300 -0.026 0.000 1.137 47 R CA 1.652 57.733 56.100 -0.031 0.000 0.951 47 R CB -0.422 29.843 30.300 -0.059 0.000 0.851 47 R HN 0.448 nan 8.270 nan 0.000 0.434 48 M N -0.395 119.190 119.600 -0.025 0.000 2.296 48 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 48 M C 2.062 178.368 176.300 0.009 0.000 1.064 48 M CA 1.287 56.581 55.300 -0.010 0.000 1.109 48 M CB -0.114 32.488 32.600 0.004 0.000 1.396 48 M HN 0.158 nan 8.290 nan 0.000 0.430 49 E N 1.047 121.256 120.200 0.016 0.000 2.047 49 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 49 E C 2.160 178.766 176.600 0.010 0.000 0.987 49 E CA 1.036 57.447 56.400 0.019 0.000 0.799 49 E CB -0.011 29.703 29.700 0.022 0.000 0.752 49 E HN 0.339 nan 8.360 nan 0.000 0.449 50 R N 0.185 120.687 120.500 0.004 0.000 2.200 50 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 50 R C 0.192 176.490 176.300 -0.003 0.000 1.127 50 R CA 1.653 57.753 56.100 -0.001 0.000 0.989 50 R CB 0.061 30.358 30.300 -0.005 0.000 0.869 50 R HN 0.151 nan 8.270 nan 0.000 0.459 51 D N -1.072 119.326 120.400 -0.004 0.000 2.424 51 D HA 0.175 4.815 4.640 -0.000 0.000 0.220 51 D C 0.530 176.830 176.300 -0.000 0.000 1.150 51 D CA 0.647 54.643 54.000 -0.006 0.000 0.831 51 D CB 0.862 41.654 40.800 -0.013 0.000 0.981 51 D HN 0.383 nan 8.370 nan 0.000 0.500 52 G N 1.084 109.887 108.800 0.005 0.000 2.179 52 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.257 52 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.257 52 G C 0.977 175.884 174.900 0.012 0.000 1.010 52 G CA 0.482 45.587 45.100 0.009 0.000 0.736 52 G HN 0.443 nan 8.290 nan 0.000 0.513 53 L N -1.559 119.673 121.223 0.015 0.000 2.375 53 L HA 0.431 4.771 4.340 -0.000 0.000 0.215 53 L C 1.121 178.011 176.870 0.034 0.000 1.108 53 L CA 0.972 55.825 54.840 0.021 0.000 0.830 53 L CB -0.266 41.804 42.059 0.018 0.000 0.959 53 L HN 0.507 nan 8.230 nan 0.000 0.457 54 L N -2.493 118.751 121.223 0.036 0.000 2.940 54 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 54 L C -1.096 175.798 176.870 0.040 0.000 1.030 54 L CA -1.185 53.682 54.840 0.044 0.000 0.928 54 L CB 1.574 43.669 42.059 0.060 0.000 1.506 54 L HN 0.020 nan 8.230 nan 0.000 0.405 55 R N -0.251 120.275 120.500 0.043 0.000 2.807 55 R HA 0.918 5.257 4.340 -0.000 0.000 0.276 55 R C -1.545 174.782 176.300 0.046 0.000 0.979 55 R CA -1.078 55.045 56.100 0.038 0.000 0.928 55 R CB 2.155 32.474 30.300 0.032 0.000 1.191 55 R HN 0.380 nan 8.270 nan 0.000 0.471 56 V N 2.228 122.166 119.914 0.041 0.000 2.318 56 V HA 0.404 4.523 4.120 -0.000 0.000 0.271 56 V C 0.762 176.877 176.094 0.034 0.000 1.030 56 V CA -0.607 61.719 62.300 0.045 0.000 0.844 56 V CB 0.618 32.464 31.823 0.039 0.000 1.015 56 V HN 0.973 nan 8.190 nan 0.000 0.460 57 A N 4.146 126.992 122.820 0.042 0.000 2.455 57 A HA 0.448 4.767 4.320 -0.000 0.000 0.244 57 A C 1.767 179.340 177.584 -0.018 0.000 1.099 57 A CA 0.536 52.580 52.037 0.011 0.000 0.786 57 A CB -0.088 18.918 19.000 0.009 0.000 1.051 57 A HN 1.032 nan 8.150 nan 0.000 0.508 58 G N -0.204 108.572 108.800 -0.040 0.000 2.432 58 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.219 58 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.219 58 G C 0.637 175.496 174.900 -0.069 0.000 1.135 58 G CA 1.299 46.372 45.100 -0.045 0.000 0.767 58 G HN 0.900 nan 8.290 nan 0.000 0.550 59 D N -0.863 119.455 120.400 -0.136 0.000 2.336 59 D HA 0.074 4.713 4.640 -0.000 0.000 0.228 59 D C 1.256 177.489 176.300 -0.113 0.000 1.120 59 D CA -0.442 53.448 54.000 -0.183 0.000 0.839 59 D CB -0.218 40.367 40.800 -0.359 0.000 0.932 59 D HN 0.373 nan 8.370 nan 0.000 0.509 60 R N -1.034 119.450 120.500 -0.027 0.000 3.840 60 R HA -0.182 4.157 4.340 -0.000 0.000 0.464 60 R C -0.307 176.085 176.300 0.153 0.000 0.986 60 R CA 0.682 56.816 56.100 0.056 0.000 1.305 60 R CB -2.897 27.436 30.300 0.054 0.000 1.950 60 R HN 0.535 nan 8.270 nan 0.000 0.526 61 H N 1.627 120.698 119.070 0.002 0.000 3.034 61 H HA 0.128 4.683 4.556 -0.001 0.000 0.324 61 H C 0.607 175.940 175.328 0.008 0.000 1.015 61 H CA -0.097 55.952 56.048 0.002 0.000 1.429 61 H CB 0.473 30.236 29.762 0.001 0.000 1.429 61 H HN 0.027 nan 8.280 nan 0.000 0.585 62 L N 4.282 125.566 121.223 0.102 0.000 2.281 62 L HA 0.194 4.534 4.340 -0.000 0.000 0.285 62 L C 0.163 177.069 176.870 0.061 0.000 1.074 62 L CA 0.149 55.029 54.840 0.067 0.000 0.817 62 L CB 0.572 42.655 42.059 0.041 0.000 1.168 62 L HN 0.613 nan 8.230 nan 0.000 0.434 63 E N 4.237 124.477 120.200 0.066 0.000 2.191 63 E HA 0.394 4.743 4.350 -0.000 0.000 0.263 63 E C -0.963 175.672 176.600 0.058 0.000 0.881 63 E CA -0.694 55.742 56.400 0.060 0.000 0.757 63 E CB 2.509 32.247 29.700 0.063 0.000 1.147 63 E HN 0.465 nan 8.360 nan 0.000 0.414 64 L N 3.050 124.312 121.223 0.064 0.000 2.455 64 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 64 L C 1.038 177.940 176.870 0.053 0.000 1.174 64 L CA 0.064 54.943 54.840 0.066 0.000 0.869 64 L CB 0.186 42.299 42.059 0.090 0.000 1.130 64 L HN 0.626 nan 8.230 nan 0.000 0.474 65 T N -1.198 113.382 114.554 0.043 0.000 2.828 65 T HA 0.089 4.439 4.350 -0.000 0.000 0.290 65 T C 1.101 175.820 174.700 0.032 0.000 1.019 65 T CA -0.856 61.264 62.100 0.034 0.000 1.031 65 T CB 1.168 70.052 68.868 0.026 0.000 1.001 65 T HN 0.523 nan 8.240 nan 0.000 0.531 66 E N 0.683 120.899 120.200 0.027 0.000 2.114 66 E HA -0.205 4.144 4.350 -0.000 0.000 0.199 66 E C 1.922 178.531 176.600 0.015 0.000 1.008 66 E CA 1.600 58.014 56.400 0.022 0.000 0.810 66 E CB -0.278 29.433 29.700 0.019 0.000 0.739 66 E HN 0.825 nan 8.360 nan 0.000 0.456 67 K N -0.162 120.246 120.400 0.013 0.000 2.025 67 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 67 K C 2.203 178.805 176.600 0.004 0.000 1.049 67 K CA 1.473 57.763 56.287 0.006 0.000 0.933 67 K CB -0.427 32.077 32.500 0.006 0.000 0.714 67 K HN 0.159 nan 8.250 nan 0.000 0.438 68 G N 0.837 109.645 108.800 0.013 0.000 2.432 68 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 68 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 68 G C 1.542 176.445 174.900 0.004 0.000 1.135 68 G CA 0.787 45.897 45.100 0.016 0.000 0.767 68 G HN 0.306 nan 8.290 nan 0.000 0.550 69 R N 0.393 120.899 120.500 0.010 0.000 2.066 69 R HA 0.080 4.419 4.340 -0.000 0.000 0.232 69 R C 2.931 179.188 176.300 -0.071 0.000 1.131 69 R CA 1.368 57.466 56.100 -0.005 0.000 0.955 69 R CB -0.405 29.921 30.300 0.043 0.000 0.851 69 R HN 0.258 nan 8.270 nan 0.000 0.432 70 A N 1.405 124.200 122.820 -0.042 0.000 1.873 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 70 A C 2.218 179.757 177.584 -0.076 0.000 1.193 70 A CA 1.710 53.716 52.037 -0.053 0.000 0.629 70 A CB -0.845 18.140 19.000 -0.026 0.000 0.826 70 A HN 0.362 nan 8.150 nan 0.000 0.447 71 L N -0.905 120.285 121.223 -0.054 0.000 2.042 71 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 71 L C 3.086 179.906 176.870 -0.082 0.000 1.076 71 L CA 1.217 56.029 54.840 -0.047 0.000 0.749 71 L CB -0.700 41.347 42.059 -0.019 0.000 0.893 71 L HN 0.463 nan 8.230 nan 0.000 0.432 72 A N 0.290 123.036 122.820 -0.124 0.000 1.902 72 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 72 A C 2.249 179.594 177.584 -0.398 0.000 1.181 72 A CA 1.447 53.362 52.037 -0.204 0.000 0.623 72 A CB -0.625 18.261 19.000 -0.191 0.000 0.818 72 A HN 0.337 nan 8.150 nan 0.000 0.443 73 I N -0.205 120.072 120.570 -0.488 0.000 2.179 73 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 73 I C 2.971 178.963 176.117 -0.209 0.000 1.088 73 I CA 1.090 62.112 61.300 -0.464 0.000 1.357 73 I CB -0.336 37.484 38.000 -0.301 0.000 1.051 73 I HN 0.371 nan 8.210 nan 0.000 0.409 74 A N 0.198 122.937 122.820 -0.135 0.000 1.978 74 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 74 A C 2.389 179.944 177.584 -0.048 0.000 1.170 74 A CA 1.799 53.796 52.037 -0.067 0.000 0.636 74 A CB -0.800 18.174 19.000 -0.044 0.000 0.810 74 A HN 0.280 nan 8.150 nan 0.000 0.448 75 V N -0.883 118.995 119.914 -0.060 0.000 2.346 75 V HA -0.216 3.903 4.120 -0.000 0.000 0.244 75 V C 2.499 178.584 176.094 -0.016 0.000 1.037 75 V CA 2.064 64.346 62.300 -0.031 0.000 1.029 75 V CB -0.624 31.194 31.823 -0.008 0.000 0.663 75 V HN 0.654 nan 8.190 nan 0.000 0.454 76 M N 0.472 120.047 119.600 -0.041 0.000 2.144 76 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 76 M C 2.155 178.503 176.300 0.081 0.000 1.067 76 M CA 1.940 57.257 55.300 0.028 0.000 1.095 76 M CB -0.668 31.932 32.600 0.000 0.000 1.365 76 M HN 0.173 nan 8.290 nan 0.000 0.406 77 R N -0.220 120.296 120.500 0.026 0.000 2.066 77 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 77 R C 2.106 178.434 176.300 0.047 0.000 1.131 77 R CA 1.880 58.002 56.100 0.036 0.000 0.955 77 R CB -0.152 30.152 30.300 0.007 0.000 0.851 77 R HN 0.411 nan 8.270 nan 0.000 0.432 78 K N -1.007 119.415 120.400 0.038 0.000 2.063 78 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 78 K C 2.089 178.726 176.600 0.061 0.000 1.048 78 K CA 1.876 58.188 56.287 0.043 0.000 0.928 78 K CB -0.422 32.093 32.500 0.024 0.000 0.713 78 K HN 0.326 nan 8.250 nan 0.000 0.442 79 H N 1.243 120.294 119.070 -0.030 0.000 2.265 79 H HA -0.076 4.480 4.556 0.000 0.000 0.295 79 H C 1.911 177.236 175.328 -0.006 0.000 1.084 79 H CA 1.979 58.001 56.048 -0.043 0.000 1.261 79 H CB 0.181 29.913 29.762 -0.050 0.000 1.360 79 H HN 0.051 nan 8.280 nan 0.000 0.487 80 R N -0.220 120.290 120.500 0.016 0.000 2.119 80 R HA 0.006 4.346 4.340 -0.000 0.000 0.222 80 R C 2.637 178.924 176.300 -0.022 0.000 1.088 80 R CA 0.993 57.083 56.100 -0.017 0.000 0.984 80 R CB -0.112 30.245 30.300 0.096 0.000 0.884 80 R HN 0.340 nan 8.270 nan 0.000 0.447 81 L N 0.446 121.672 121.223 0.005 0.000 2.042 81 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 81 L C 2.629 179.496 176.870 -0.005 0.000 1.076 81 L CA 1.420 56.267 54.840 0.011 0.000 0.749 81 L CB -0.601 41.476 42.059 0.030 0.000 0.893 81 L HN 0.255 nan 8.230 nan 0.000 0.432 82 A N -0.444 122.365 122.820 -0.018 0.000 1.969 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 82 A C 2.124 179.604 177.584 -0.174 0.000 1.169 82 A CA 1.399 53.419 52.037 -0.030 0.000 0.635 82 A CB -0.335 18.681 19.000 0.028 0.000 0.810 82 A HN 0.444 nan 8.150 nan 0.000 0.445 83 E N -0.646 119.435 120.200 -0.198 0.000 2.072 83 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 83 E C 2.346 178.873 176.600 -0.122 0.000 0.985 83 E CA 0.667 56.958 56.400 -0.182 0.000 0.801 83 E CB -0.132 29.501 29.700 -0.112 0.000 0.750 83 E HN 0.382 nan 8.360 nan 0.000 0.452 84 R N 0.537 120.993 120.500 -0.072 0.000 2.073 84 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 84 R C 2.500 178.770 176.300 -0.050 0.000 1.134 84 R CA 0.792 56.863 56.100 -0.048 0.000 0.952 84 R CB -0.647 29.642 30.300 -0.017 0.000 0.850 84 R HN 0.177 nan 8.270 nan 0.000 0.433 85 L N 1.327 122.524 121.223 -0.043 0.000 2.042 85 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 85 L C 2.087 178.919 176.870 -0.064 0.000 1.076 85 L CA 1.631 56.458 54.840 -0.022 0.000 0.749 85 L CB -0.458 41.624 42.059 0.037 0.000 0.893 85 L HN 0.102 nan 8.230 nan 0.000 0.432 86 L N -2.104 119.030 121.223 -0.149 0.000 2.217 86 L HA -0.126 4.213 4.340 -0.000 0.000 0.211 86 L C 2.173 178.973 176.870 -0.116 0.000 1.107 86 L CA 0.500 55.226 54.840 -0.190 0.000 0.783 86 L CB -0.444 41.421 42.059 -0.324 0.000 0.919 86 L HN 0.115 nan 8.230 nan 0.000 0.442 87 V N -1.007 118.849 119.914 -0.097 0.000 2.403 87 V HA -0.110 4.010 4.120 -0.000 0.000 0.239 87 V C 1.870 177.943 176.094 -0.034 0.000 1.041 87 V CA 1.302 63.566 62.300 -0.060 0.000 1.051 87 V CB -0.210 31.568 31.823 -0.074 0.000 0.704 87 V HN 0.266 nan 8.190 nan 0.000 0.472 88 D N 0.166 120.546 120.400 -0.033 0.000 2.117 88 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 88 D C 1.924 178.217 176.300 -0.012 0.000 0.987 88 D CA 1.372 55.361 54.000 -0.018 0.000 0.829 88 D CB -0.023 40.769 40.800 -0.014 0.000 0.961 88 D HN 0.313 nan 8.370 nan 0.000 0.460 89 V N -0.208 119.700 119.914 -0.011 0.000 2.690 89 V HA 0.095 4.215 4.120 -0.000 0.000 0.240 89 V C 2.164 178.260 176.094 0.002 0.000 1.078 89 V CA 0.383 62.683 62.300 0.001 0.000 1.102 89 V CB 0.164 31.995 31.823 0.014 0.000 0.800 89 V HN 0.074 nan 8.190 nan 0.000 0.479 90 I N 0.582 121.147 120.570 -0.008 0.000 2.585 90 I HA 0.263 4.432 4.170 -0.000 0.000 0.254 90 I C 1.805 177.916 176.117 -0.011 0.000 1.129 90 I CA 1.196 62.493 61.300 -0.004 0.000 1.455 90 I CB -0.163 37.830 38.000 -0.012 0.000 1.111 90 I HN 0.498 nan 8.210 nan 0.000 0.433 91 G N 1.897 110.684 108.800 -0.021 0.000 2.137 91 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 91 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 91 G C 0.094 174.988 174.900 -0.010 0.000 1.002 91 G CA -0.249 44.845 45.100 -0.010 0.000 0.702 91 G HN 0.198 nan 8.290 nan 0.000 0.515 92 L N 1.457 122.659 121.223 -0.035 0.000 2.559 92 L HA 0.427 4.766 4.340 -0.000 0.000 0.282 92 L C -1.304 175.566 176.870 -0.001 0.000 1.232 92 L CA -0.976 53.842 54.840 -0.037 0.000 0.885 92 L CB 0.005 42.005 42.059 -0.099 0.000 1.131 92 L HN 0.036 nan 8.230 nan 0.000 0.498 93 P HA -0.102 nan 4.420 nan 0.000 0.264 93 P C -0.124 177.251 177.300 0.126 0.000 1.183 93 P CA 0.232 63.379 63.100 0.078 0.000 0.763 93 P CB 0.254 31.994 31.700 0.067 0.000 0.807 94 W N 3.197 124.478 121.300 -0.032 0.000 2.304 94 W HA -0.238 4.422 4.660 0.001 0.000 0.315 94 W C 1.892 178.459 176.519 0.079 0.000 1.233 94 W CA 1.763 59.093 57.345 -0.024 0.000 1.261 94 W CB -0.331 29.098 29.460 -0.052 0.000 1.150 94 W HN 0.417 nan 8.180 nan 0.000 0.494 95 E N -0.216 120.160 120.200 0.293 0.000 2.204 95 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 95 E C 1.703 178.351 176.600 0.081 0.000 0.990 95 E CA 1.267 57.784 56.400 0.194 0.000 0.821 95 E CB -0.348 29.465 29.700 0.188 0.000 0.750 95 E HN 0.452 nan 8.360 nan 0.000 0.477 96 E N 0.276 120.506 120.200 0.051 0.000 2.479 96 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 96 E C 2.148 178.715 176.600 -0.054 0.000 1.049 96 E CA 0.230 56.632 56.400 0.003 0.000 0.870 96 E CB 0.158 29.857 29.700 -0.001 0.000 0.944 96 E HN 0.241 nan 8.360 nan 0.000 0.492 97 V N -0.723 119.154 119.914 -0.063 0.000 2.323 97 V HA -0.231 3.888 4.120 -0.000 0.000 0.244 97 V C 2.416 178.434 176.094 -0.126 0.000 1.041 97 V CA 2.055 64.278 62.300 -0.128 0.000 1.025 97 V CB -0.716 31.017 31.823 -0.151 0.000 0.656 97 V HN 0.178 nan 8.190 nan 0.000 0.451 98 H N 1.599 120.591 119.070 -0.130 0.000 2.290 98 H HA -0.056 4.499 4.556 -0.001 0.000 0.298 98 H C 2.217 177.502 175.328 -0.072 0.000 1.087 98 H CA 2.745 58.694 56.048 -0.165 0.000 1.291 98 H CB -0.648 28.939 29.762 -0.292 0.000 1.369 98 H HN 0.534 nan 8.280 nan 0.000 0.492 99 A N 0.404 123.148 122.820 -0.126 0.000 1.884 99 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 99 A C 2.385 179.876 177.584 -0.156 0.000 1.197 99 A CA 2.288 54.249 52.037 -0.126 0.000 0.637 99 A CB -0.958 18.030 19.000 -0.020 0.000 0.827 99 A HN 0.651 nan 8.150 nan 0.000 0.450 100 E N -0.239 119.846 120.200 -0.191 0.000 2.058 100 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 100 E C 2.072 178.460 176.600 -0.354 0.000 0.997 100 E CA 1.654 57.890 56.400 -0.273 0.000 0.801 100 E CB -0.438 28.994 29.700 -0.446 0.000 0.746 100 E HN 0.516 nan 8.360 nan 0.000 0.450 101 A N 0.132 122.706 122.820 -0.410 0.000 1.933 101 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 101 A C 2.557 180.102 177.584 -0.065 0.000 1.175 101 A CA 1.464 53.299 52.037 -0.337 0.000 0.628 101 A CB -1.330 17.309 19.000 -0.602 0.000 0.814 101 A HN 0.576 nan 8.150 nan 0.000 0.444 102 C N -0.480 118.757 119.300 -0.106 0.000 2.403 102 C HA -0.116 4.344 4.460 -0.000 0.000 0.282 102 C C 2.835 177.872 174.990 0.078 0.000 1.297 102 C CA 1.457 60.444 59.018 -0.051 0.000 1.785 102 C CB -1.391 26.243 27.740 -0.177 0.000 1.963 102 C HN 0.616 nan 8.230 nan 0.000 0.507 103 R N -1.805 118.782 120.500 0.145 0.000 2.128 103 R HA 0.023 4.363 4.340 -0.000 0.000 0.211 103 R C 2.029 178.523 176.300 0.322 0.000 1.067 103 R CA 1.147 57.426 56.100 0.298 0.000 1.010 103 R CB -0.414 30.056 30.300 0.284 0.000 0.922 103 R HN 0.507 nan 8.270 nan 0.000 0.457 104 W N 2.594 123.864 121.300 -0.050 0.000 2.388 104 W HA -0.120 4.538 4.660 -0.002 0.000 0.294 104 W C 2.015 178.467 176.519 -0.111 0.000 1.212 104 W CA 1.114 58.423 57.345 -0.061 0.000 1.271 104 W CB -0.694 28.725 29.460 -0.067 0.000 1.126 104 W HN 0.250 nan 8.180 nan 0.000 0.535 105 E N -0.810 119.399 120.200 0.015 0.000 2.284 105 E HA -0.273 4.077 4.350 -0.000 0.000 0.200 105 E C 1.191 177.648 176.600 -0.239 0.000 1.008 105 E CA 1.818 58.119 56.400 -0.165 0.000 0.829 105 E CB -0.793 28.733 29.700 -0.289 0.000 0.744 105 E HN 0.394 nan 8.360 nan 0.000 0.491 106 H N -0.032 119.086 119.070 0.081 0.000 2.622 106 H HA 0.143 4.701 4.556 0.003 0.000 0.269 106 H C 1.826 177.158 175.328 0.006 0.000 0.977 106 H CA 1.046 57.115 56.048 0.036 0.000 1.179 106 H CB 1.248 31.030 29.762 0.032 0.000 1.458 106 H HN 0.324 nan 8.280 nan 0.000 0.531 107 V N -3.270 116.678 119.914 0.056 0.000 3.548 107 V HA 0.290 4.409 4.120 -0.000 0.000 0.279 107 V C 0.764 176.830 176.094 -0.047 0.000 1.446 107 V CA -0.171 62.121 62.300 -0.012 0.000 1.023 107 V CB 0.258 32.037 31.823 -0.073 0.000 0.820 107 V HN -0.049 nan 8.190 nan 0.000 0.438 108 M N 3.430 123.013 119.600 -0.028 0.000 2.188 108 M HA 0.384 4.863 4.480 -0.000 0.000 0.354 108 M C 0.767 177.059 176.300 -0.014 0.000 1.342 108 M CA 0.331 55.615 55.300 -0.027 0.000 1.117 108 M CB 1.326 33.935 32.600 0.014 0.000 1.670 108 M HN 0.590 nan 8.290 nan 0.000 0.466 109 S N 2.393 118.081 115.700 -0.021 0.000 2.624 109 S HA 0.172 4.642 4.470 -0.000 0.000 0.263 109 S C 0.755 175.352 174.600 -0.005 0.000 1.287 109 S CA -0.674 57.519 58.200 -0.013 0.000 0.990 109 S CB 0.859 64.048 63.200 -0.018 0.000 0.950 109 S HN 0.741 nan 8.310 nan 0.000 0.561 110 E N 0.428 120.626 120.200 -0.004 0.000 2.208 110 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 110 E C 1.010 177.610 176.600 -0.000 0.000 0.988 110 E CA 0.918 57.318 56.400 -0.001 0.000 0.828 110 E CB -0.248 29.451 29.700 -0.002 0.000 0.763 110 E HN 0.634 nan 8.360 nan 0.000 0.478 111 D N 0.901 121.299 120.400 -0.003 0.000 2.106 111 D HA -0.144 4.496 4.640 -0.000 0.000 0.191 111 D C 2.112 178.411 176.300 -0.001 0.000 0.997 111 D CA 0.937 54.935 54.000 -0.003 0.000 0.834 111 D CB -0.227 40.569 40.800 -0.007 0.000 0.956 111 D HN -0.007 nan 8.370 nan 0.000 0.448 112 V N 1.164 121.077 119.914 -0.003 0.000 2.407 112 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 112 V C 2.244 178.347 176.094 0.014 0.000 1.055 112 V CA 1.613 63.915 62.300 0.002 0.000 1.049 112 V CB -0.460 31.360 31.823 -0.005 0.000 0.662 112 V HN 0.242 nan 8.190 nan 0.000 0.455 113 E N -0.192 120.016 120.200 0.014 0.000 2.110 113 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 113 E C 2.478 179.087 176.600 0.016 0.000 0.988 113 E CA 1.094 57.505 56.400 0.019 0.000 0.804 113 E CB -0.165 29.545 29.700 0.015 0.000 0.745 113 E HN 0.548 nan 8.360 nan 0.000 0.458 114 R N 0.265 120.772 120.500 0.011 0.000 2.090 114 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 114 R C 2.345 178.651 176.300 0.011 0.000 1.110 114 R CA 0.529 56.635 56.100 0.010 0.000 0.973 114 R CB 0.037 30.341 30.300 0.007 0.000 0.869 114 R HN -0.014 nan 8.270 nan 0.000 0.440 115 R N 0.874 121.380 120.500 0.011 0.000 2.096 115 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 115 R C 2.243 178.553 176.300 0.016 0.000 1.127 115 R CA 1.092 57.199 56.100 0.012 0.000 0.968 115 R CB -0.680 29.626 30.300 0.010 0.000 0.861 115 R HN 0.287 nan 8.270 nan 0.000 0.440 116 L N 0.167 121.403 121.223 0.021 0.000 2.093 116 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 116 L C 2.422 179.304 176.870 0.020 0.000 1.085 116 L CA 0.764 55.619 54.840 0.026 0.000 0.755 116 L CB -0.460 41.620 42.059 0.035 0.000 0.904 116 L HN -0.068 nan 8.230 nan 0.000 0.435 117 V N 0.106 120.030 119.914 0.017 0.000 2.332 117 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 117 V C 2.509 178.611 176.094 0.012 0.000 1.055 117 V CA 1.813 64.121 62.300 0.014 0.000 1.038 117 V CB -0.506 31.325 31.823 0.013 0.000 0.651 117 V HN 0.436 nan 8.190 nan 0.000 0.450 118 K N -0.316 120.091 120.400 0.011 0.000 1.985 118 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 118 K C 2.037 178.643 176.600 0.010 0.000 1.047 118 K CA 1.548 57.841 56.287 0.010 0.000 0.932 118 K CB -0.545 31.960 32.500 0.009 0.000 0.716 118 K HN 0.310 nan 8.250 nan 0.000 0.439 119 V N 1.826 121.748 119.914 0.012 0.000 2.720 119 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 119 V C 1.711 177.812 176.094 0.011 0.000 1.082 119 V CA 1.414 63.722 62.300 0.012 0.000 1.101 119 V CB -0.416 31.417 31.823 0.016 0.000 0.693 119 V HN 0.267 nan 8.190 nan 0.000 0.479 120 L N -0.201 121.029 121.223 0.011 0.000 2.741 120 L HA 0.332 4.671 4.340 -0.000 0.000 0.237 120 L C 0.426 177.300 176.870 0.006 0.000 1.178 120 L CA -0.070 54.775 54.840 0.008 0.000 0.973 120 L CB -0.809 41.256 42.059 0.009 0.000 1.255 120 L HN 0.395 nan 8.230 nan 0.000 0.498 121 N N 1.404 120.107 118.700 0.006 0.000 2.725 121 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 121 N C -0.676 174.837 175.510 0.005 0.000 1.031 121 N CA 0.386 53.439 53.050 0.005 0.000 0.720 121 N CB -1.135 37.354 38.487 0.003 0.000 0.930 121 N HN 0.389 nan 8.380 nan 0.000 0.543 122 N N -3.397 115.307 118.700 0.007 0.000 2.726 122 N HA -0.103 4.636 4.740 -0.000 0.000 0.253 122 N C -2.586 172.929 175.510 0.008 0.000 1.059 122 N CA 0.912 53.966 53.050 0.008 0.000 0.701 122 N CB -0.754 37.737 38.487 0.006 0.000 0.899 122 N HN 0.483 nan 8.380 nan 0.000 0.548 123 P HA 0.177 nan 4.420 nan 0.000 0.275 123 P C 0.848 178.156 177.300 0.015 0.000 1.228 123 P CA -0.035 63.071 63.100 0.011 0.000 0.786 123 P CB 0.845 32.552 31.700 0.012 0.000 0.927 124 T N -2.592 111.971 114.554 0.015 0.000 3.001 124 T HA 0.152 4.502 4.350 -0.000 0.000 0.251 124 T C 0.619 175.337 174.700 0.030 0.000 1.040 124 T CA 0.215 62.326 62.100 0.019 0.000 0.985 124 T CB -0.385 68.489 68.868 0.010 0.000 1.011 124 T HN 0.604 nan 8.240 nan 0.000 0.509 125 T N 0.237 114.810 114.554 0.032 0.000 2.909 125 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 125 T C -0.154 174.579 174.700 0.054 0.000 1.073 125 T CA -0.376 61.752 62.100 0.048 0.000 0.999 125 T CB 1.874 70.770 68.868 0.047 0.000 1.098 125 T HN 0.313 nan 8.240 nan 0.000 0.477 126 S N 2.509 118.259 115.700 0.084 0.000 2.576 126 S HA 0.268 4.738 4.470 -0.000 0.000 0.272 126 S C -1.213 173.440 174.600 0.089 0.000 1.352 126 S CA -0.832 57.429 58.200 0.102 0.000 1.021 126 S CB 0.192 63.505 63.200 0.188 0.000 0.887 126 S HN 0.679 nan 8.310 nan 0.000 0.542 127 P HA -0.079 nan 4.420 nan 0.000 0.223 127 P C 0.653 177.900 177.300 -0.088 0.000 1.144 127 P CA 1.153 64.203 63.100 -0.085 0.000 0.783 127 P CB -0.231 31.331 31.700 -0.230 0.000 0.771 128 F N -0.719 119.281 119.950 0.084 0.000 2.797 128 F HA 0.294 4.822 4.527 0.001 0.000 0.302 128 F C 2.072 177.942 175.800 0.117 0.000 1.130 128 F CA 0.976 59.060 58.000 0.140 0.000 1.387 128 F CB -0.429 38.575 39.000 0.006 0.000 1.107 128 F HN 0.078 nan 8.300 nan 0.000 0.577 129 G N 0.013 108.941 108.800 0.214 0.000 2.259 129 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 129 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 129 G C 0.127 175.095 174.900 0.113 0.000 1.001 129 G CA -0.344 44.839 45.100 0.137 0.000 0.627 129 G HN 0.394 nan 8.290 nan 0.000 0.501 130 N N 3.121 121.903 118.700 0.137 0.000 2.492 130 N HA 0.468 5.208 4.740 -0.000 0.000 0.262 130 N C -2.616 172.947 175.510 0.088 0.000 1.202 130 N CA -0.739 52.370 53.050 0.098 0.000 0.926 130 N CB 0.933 39.479 38.487 0.098 0.000 1.078 130 N HN 0.192 nan 8.380 nan 0.000 0.454 131 P HA 0.072 nan 4.420 nan 0.000 0.271 131 P C -0.432 176.917 177.300 0.080 0.000 1.216 131 P CA 0.119 63.256 63.100 0.063 0.000 0.776 131 P CB 0.581 32.310 31.700 0.049 0.000 0.881 132 I N 5.075 125.687 120.570 0.069 0.000 2.322 132 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 132 I C -1.610 174.548 176.117 0.069 0.000 1.060 132 I CA -1.901 59.442 61.300 0.072 0.000 1.309 132 I CB 0.691 38.724 38.000 0.054 0.000 1.415 132 I HN 0.204 nan 8.210 nan 0.000 0.492 133 P HA 0.208 nan 4.420 nan 0.000 0.278 133 P C 0.539 177.865 177.300 0.043 0.000 1.258 133 P CA -0.089 63.063 63.100 0.087 0.000 0.811 133 P CB 1.110 32.901 31.700 0.153 0.000 1.063 134 G N 0.417 109.237 108.800 0.033 0.000 2.198 134 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 134 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 134 G C 0.656 175.562 174.900 0.010 0.000 1.025 134 G CA 0.466 45.572 45.100 0.010 0.000 0.769 134 G HN 0.468 nan 8.290 nan 0.000 0.507 135 L N -0.758 120.475 121.223 0.018 0.000 2.291 135 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 135 L C 2.815 179.693 176.870 0.013 0.000 1.120 135 L CA 0.791 55.640 54.840 0.015 0.000 0.799 135 L CB -0.347 41.722 42.059 0.018 0.000 0.925 135 L HN 0.253 nan 8.230 nan 0.000 0.446 136 V N -0.083 119.839 119.914 0.014 0.000 2.358 136 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 136 V C 2.383 178.483 176.094 0.009 0.000 1.047 136 V CA 1.695 64.002 62.300 0.012 0.000 1.035 136 V CB -0.299 31.532 31.823 0.014 0.000 0.658 136 V HN 0.396 nan 8.190 nan 0.000 0.452 137 E N 0.181 120.385 120.200 0.007 0.000 2.077 137 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 137 E C 2.118 178.719 176.600 0.002 0.000 0.989 137 E CA 0.931 57.333 56.400 0.003 0.000 0.800 137 E CB -0.449 29.249 29.700 -0.003 0.000 0.746 137 E HN 0.415 nan 8.360 nan 0.000 0.452 138 L N -0.508 120.716 121.223 0.002 0.000 2.129 138 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 138 L C 1.201 178.074 176.870 0.005 0.000 1.087 138 L CA 1.582 56.424 54.840 0.003 0.000 0.757 138 L CB -0.416 41.647 42.059 0.006 0.000 0.896 138 L HN 0.528 nan 8.230 nan 0.000 0.434 139 G N -1.567 107.237 108.800 0.006 0.000 2.131 139 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.223 139 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.223 139 G C 0.598 175.503 174.900 0.008 0.000 0.990 139 G CA 0.404 45.509 45.100 0.007 0.000 0.671 139 G HN 0.461 nan 8.290 nan 0.000 0.521 140 V N -3.703 116.217 119.914 0.009 0.000 3.660 140 V HA 0.815 4.935 4.120 -0.000 0.000 0.276 140 V C 0.916 177.016 176.094 0.011 0.000 1.317 140 V CA 1.174 63.480 62.300 0.010 0.000 1.097 140 V CB 0.275 32.104 31.823 0.010 0.000 0.863 140 V HN 1.946 nan 8.190 nan 0.000 0.438 141 A N -0.634 122.193 122.820 0.012 0.000 2.593 141 A HA 0.850 5.169 4.320 -0.000 0.000 0.290 141 A C -0.637 176.956 177.584 0.014 0.000 1.126 141 A CA -0.371 51.673 52.037 0.013 0.000 0.695 141 A CB 1.706 20.713 19.000 0.013 0.000 1.290 141 A HN 0.175 nan 8.150 nan 0.000 0.414 142 S N 0.318 116.028 115.700 0.016 0.000 2.500 142 S HA 0.632 5.102 4.470 -0.000 0.000 0.301 142 S C 0.089 174.701 174.600 0.019 0.000 1.092 142 S CA 0.261 58.471 58.200 0.018 0.000 1.030 142 S CB 1.475 64.687 63.200 0.020 0.000 1.031 142 S HN 1.236 nan 8.310 nan 0.000 0.483 143 E N 2.524 122.735 120.200 0.019 0.000 2.366 143 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 143 E C -0.125 176.489 176.600 0.022 0.000 1.015 143 E CA -0.521 55.889 56.400 0.017 0.000 0.906 143 E CB 0.061 29.770 29.700 0.014 0.000 0.979 143 E HN 0.688 nan 8.360 nan 0.000 0.443 144 N N 2.708 121.423 118.700 0.024 0.000 2.310 144 N HA 0.379 5.119 4.740 -0.000 0.000 0.292 144 N C -1.143 174.386 175.510 0.033 0.000 1.049 144 N CA -0.580 52.494 53.050 0.039 0.000 0.849 144 N CB 1.269 39.788 38.487 0.054 0.000 1.532 144 N HN 0.403 nan 8.380 nan 0.000 0.479 145 L N 2.418 123.650 121.223 0.015 0.000 2.350 145 L HA 0.376 4.715 4.340 -0.000 0.000 0.275 145 L C -0.765 176.056 176.870 -0.082 0.000 1.099 145 L CA -0.811 53.963 54.840 -0.110 0.000 0.808 145 L CB 0.758 42.652 42.059 -0.276 0.000 1.149 145 L HN 0.598 nan 8.230 nan 0.000 0.442 146 Y N 2.501 122.626 120.300 -0.292 0.000 2.409 146 Y HA 0.545 5.095 4.550 -0.001 0.000 0.343 146 Y C -0.832 174.886 175.900 -0.302 0.000 0.973 146 Y CA -0.748 57.266 58.100 -0.144 0.000 1.064 146 Y CB 1.251 39.684 38.460 -0.046 0.000 1.207 146 Y HN 0.274 nan 8.280 nan 0.000 0.452 147 F N 0.000 119.609 119.950 -0.568 0.000 2.286 147 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 147 F CA 0.000 57.798 58.000 -0.337 0.000 1.383 147 F CB 0.000 38.856 39.000 -0.240 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574