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 1h99_1_A DATA FIRST_RESID 54 DATA SEQUENCE GAMEKFKTLL YDIPIECMEV SEEIISYAKL QLGKKLNDSI YVSLTDHINF DATA SEQUENCE AIQRNQKGLD IKNALLWETK RLYKDEFAIG KEALVMVKNK TGVSLPEDEA DATA SEQUENCE GFIALHIVNA ELNEEMPNII NITKVMEEIL SIVKYHFKIE FNEESLHYYR DATA SEQUENCE FVTDLKFFAQ RLFNGTHMXX EDDFLLDTVK EKYHRAYECT KKIQTYIERE DATA SEQUENCE YEHKLTSDEL LYLTIDIERV VK 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 54 G C 0.000 174.923 174.900 0.038 0.000 0.946 54 G CA 0.000 45.117 45.100 0.028 0.000 0.502 55 A N 0.563 123.415 122.820 0.054 0.000 2.121 55 A HA 0.191 4.510 4.320 -0.001 0.000 0.218 55 A C 1.808 179.482 177.584 0.150 0.000 1.154 55 A CA 1.771 53.854 52.037 0.077 0.000 0.679 55 A CB -0.296 18.750 19.000 0.076 0.000 0.795 55 A HN 0.606 nan 8.150 nan 0.000 0.458 56 M N -1.960 117.741 119.600 0.167 0.000 2.306 56 M HA 0.182 4.661 4.480 -0.001 0.000 0.292 56 M C 1.333 177.782 176.300 0.249 0.000 1.018 56 M CA 0.102 55.600 55.300 0.329 0.000 1.007 56 M CB 0.652 33.385 32.600 0.221 0.000 1.510 56 M HN 0.267 nan 8.290 nan 0.000 0.537 57 E N 2.501 122.761 120.200 0.100 0.000 2.085 57 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 57 E C 1.805 178.409 176.600 0.006 0.000 0.994 57 E CA 1.750 58.178 56.400 0.047 0.000 0.801 57 E CB 0.013 29.720 29.700 0.012 0.000 0.743 57 E HN 0.544 nan 8.360 nan 0.000 0.453 58 K N -0.693 119.650 120.400 -0.096 0.000 2.281 58 K HA -0.155 4.164 4.320 -0.001 0.000 0.203 58 K C 1.500 177.963 176.600 -0.228 0.000 1.046 58 K CA 1.419 57.580 56.287 -0.209 0.000 0.938 58 K CB -0.417 31.873 32.500 -0.350 0.000 0.737 58 K HN 0.131 nan 8.250 nan 0.000 0.458 59 F N 2.160 122.114 119.950 0.007 0.000 2.615 59 F HA 0.091 4.617 4.527 -0.001 0.000 0.297 59 F C 1.880 177.684 175.800 0.006 0.000 1.124 59 F CA 0.749 58.753 58.000 0.007 0.000 1.451 59 F CB 0.221 39.224 39.000 0.005 0.000 1.103 59 F HN 0.134 nan 8.300 nan 0.000 0.569 60 K N -1.044 119.451 120.400 0.159 0.000 2.502 60 K HA 0.243 4.562 4.320 -0.001 0.000 0.211 60 K C 0.345 176.970 176.600 0.042 0.000 1.259 60 K CA 0.355 56.699 56.287 0.095 0.000 0.983 60 K CB 0.430 32.982 32.500 0.087 0.000 1.054 60 K HN 0.130 nan 8.250 nan 0.000 0.572 61 T N -1.143 113.422 114.554 0.017 0.000 2.883 61 T HA 0.496 4.845 4.350 -0.001 0.000 0.301 61 T C -0.637 174.034 174.700 -0.049 0.000 1.158 61 T CA -0.980 61.108 62.100 -0.021 0.000 1.007 61 T CB 1.519 70.368 68.868 -0.032 0.000 1.186 61 T HN 0.061 nan 8.240 nan 0.000 0.499 62 L N 2.052 123.210 121.223 -0.107 0.000 2.367 62 L HA 0.350 4.689 4.340 -0.001 0.000 0.275 62 L C 0.439 177.175 176.870 -0.223 0.000 1.129 62 L CA -0.753 53.979 54.840 -0.180 0.000 0.839 62 L CB 0.459 42.284 42.059 -0.390 0.000 1.133 62 L HN 0.572 nan 8.230 nan 0.000 0.453 63 L N 6.007 127.201 121.223 -0.049 0.000 2.796 63 L HA 0.249 4.588 4.340 -0.001 0.000 0.235 63 L C -0.698 176.274 176.870 0.171 0.000 1.344 63 L CA -0.316 54.544 54.840 0.033 0.000 1.245 63 L CB -1.073 41.028 42.059 0.069 0.000 1.556 63 L HN 0.574 nan 8.230 nan 0.000 0.423 64 Y N -3.292 117.024 120.300 0.025 0.000 2.741 64 Y HA 0.346 4.895 4.550 -0.001 0.000 0.339 64 Y C -1.022 174.878 175.900 0.000 0.000 1.226 64 Y CA -1.742 56.369 58.100 0.017 0.000 1.072 64 Y CB 0.521 39.001 38.460 0.034 0.000 1.331 64 Y HN -0.092 nan 8.280 nan 0.000 0.453 65 D N 2.730 123.246 120.400 0.194 0.000 2.359 65 D HA 0.248 4.887 4.640 -0.001 0.000 0.250 65 D C -0.077 176.310 176.300 0.145 0.000 1.264 65 D CA 0.487 54.540 54.000 0.087 0.000 0.911 65 D CB 0.725 41.567 40.800 0.070 0.000 1.056 65 D HN 0.485 nan 8.370 nan 0.000 0.499 66 I N 4.127 124.693 120.570 -0.007 0.000 2.517 66 I HA 0.058 4.228 4.170 -0.001 0.000 0.285 66 I C -1.828 174.313 176.117 0.040 0.000 1.106 66 I CA -1.546 59.770 61.300 0.025 0.000 1.402 66 I CB 0.084 38.021 38.000 -0.105 0.000 1.399 66 I HN -0.022 nan 8.210 nan 0.000 0.535 67 P HA 0.044 nan 4.420 nan 0.000 0.271 67 P C 0.754 178.060 177.300 0.011 0.000 1.220 67 P CA -0.286 62.825 63.100 0.019 0.000 0.768 67 P CB 0.787 32.486 31.700 -0.000 0.000 0.848 68 I N 3.496 124.068 120.570 0.003 0.000 2.248 68 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 68 I C 1.644 177.764 176.117 0.005 0.000 1.107 68 I CA 1.780 63.081 61.300 0.002 0.000 1.373 68 I CB -0.458 37.541 38.000 -0.002 0.000 1.055 68 I HN 0.420 nan 8.210 nan 0.000 0.418 69 E N -0.486 119.715 120.200 0.001 0.000 2.160 69 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 69 E C 2.324 178.928 176.600 0.007 0.000 0.991 69 E CA 1.601 58.002 56.400 0.001 0.000 0.810 69 E CB -0.319 29.377 29.700 -0.007 0.000 0.742 69 E HN 0.605 nan 8.360 nan 0.000 0.466 70 C N 0.359 119.665 119.300 0.010 0.000 2.446 70 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 70 C C 2.622 177.633 174.990 0.035 0.000 1.275 70 C CA 0.507 59.537 59.018 0.021 0.000 1.727 70 C CB -0.662 27.095 27.740 0.029 0.000 2.010 70 C HN 0.453 nan 8.230 nan 0.000 0.486 71 M N 0.475 120.096 119.600 0.034 0.000 2.175 71 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 71 M C 2.143 178.476 176.300 0.054 0.000 1.063 71 M CA 1.605 56.934 55.300 0.048 0.000 1.119 71 M CB -0.578 32.040 32.600 0.030 0.000 1.377 71 M HN 0.459 nan 8.290 nan 0.000 0.415 72 E N 0.017 120.237 120.200 0.034 0.000 2.051 72 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 72 E C 1.998 178.619 176.600 0.035 0.000 0.991 72 E CA 1.563 57.982 56.400 0.032 0.000 0.799 72 E CB -0.148 29.562 29.700 0.017 0.000 0.748 72 E HN 0.321 nan 8.360 nan 0.000 0.449 73 V N 0.807 120.736 119.914 0.026 0.000 2.515 73 V HA -0.218 3.901 4.120 -0.001 0.000 0.250 73 V C 2.388 178.498 176.094 0.026 0.000 1.058 73 V CA 1.653 63.964 62.300 0.019 0.000 1.064 73 V CB -0.469 31.360 31.823 0.010 0.000 0.675 73 V HN 0.233 nan 8.190 nan 0.000 0.461 74 S N -0.047 115.677 115.700 0.039 0.000 2.356 74 S HA -0.299 4.171 4.470 -0.001 0.000 0.223 74 S C 2.112 176.737 174.600 0.042 0.000 1.032 74 S CA 2.142 60.362 58.200 0.033 0.000 1.005 74 S CB -0.260 62.977 63.200 0.061 0.000 0.867 74 S HN 0.726 nan 8.310 nan 0.000 0.449 75 E N 0.329 120.600 120.200 0.119 0.000 2.110 75 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 75 E C 2.129 178.792 176.600 0.105 0.000 0.988 75 E CA 1.304 57.816 56.400 0.187 0.000 0.804 75 E CB -0.260 29.549 29.700 0.182 0.000 0.745 75 E HN 0.748 nan 8.360 nan 0.000 0.458 76 E N 0.310 120.549 120.200 0.065 0.000 2.077 76 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 76 E C 2.124 178.755 176.600 0.053 0.000 0.989 76 E CA 1.202 57.631 56.400 0.048 0.000 0.800 76 E CB -0.068 29.643 29.700 0.019 0.000 0.746 76 E HN 0.332 nan 8.360 nan 0.000 0.452 77 I N 0.740 121.327 120.570 0.030 0.000 2.179 77 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 77 I C 2.366 178.505 176.117 0.036 0.000 1.088 77 I CA 0.996 62.318 61.300 0.037 0.000 1.357 77 I CB -0.180 37.821 38.000 0.000 0.000 1.051 77 I HN 0.198 nan 8.210 nan 0.000 0.409 78 I N -0.249 120.291 120.570 -0.049 0.000 2.394 78 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 78 I C 2.739 178.838 176.117 -0.031 0.000 1.136 78 I CA 1.083 62.304 61.300 -0.133 0.000 1.425 78 I CB -0.311 37.428 38.000 -0.435 0.000 1.079 78 I HN 0.197 nan 8.210 nan 0.000 0.425 79 S N 0.269 115.998 115.700 0.049 0.000 2.368 79 S HA -0.263 4.206 4.470 -0.001 0.000 0.225 79 S C 2.188 176.841 174.600 0.088 0.000 1.030 79 S CA 1.390 59.638 58.200 0.081 0.000 0.999 79 S CB -0.376 62.884 63.200 0.099 0.000 0.844 79 S HN 0.510 nan 8.310 nan 0.000 0.459 80 Y N 1.990 122.279 120.300 -0.019 0.000 2.242 80 Y HA 0.114 4.664 4.550 -0.001 0.000 0.291 80 Y C 2.385 178.267 175.900 -0.030 0.000 1.137 80 Y CA 0.954 59.040 58.100 -0.022 0.000 1.181 80 Y CB -0.982 37.461 38.460 -0.028 0.000 0.989 80 Y HN 0.305 nan 8.280 nan 0.000 0.527 81 A N 0.443 123.218 122.820 -0.074 0.000 1.902 81 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 81 A C 2.232 179.719 177.584 -0.162 0.000 1.181 81 A CA 2.019 53.962 52.037 -0.157 0.000 0.623 81 A CB -0.549 18.398 19.000 -0.087 0.000 0.818 81 A HN 0.504 nan 8.150 nan 0.000 0.443 82 K N -0.954 119.386 120.400 -0.100 0.000 2.148 82 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 82 K C 1.898 178.445 176.600 -0.088 0.000 1.050 82 K CA 1.224 57.468 56.287 -0.071 0.000 0.942 82 K CB -0.320 32.168 32.500 -0.021 0.000 0.724 82 K HN 0.409 nan 8.250 nan 0.000 0.446 83 L N 1.360 122.514 121.223 -0.116 0.000 2.027 83 L HA -0.196 4.143 4.340 -0.001 0.000 0.206 83 L C 2.145 178.909 176.870 -0.176 0.000 1.074 83 L CA 1.746 56.516 54.840 -0.118 0.000 0.745 83 L CB -0.241 41.760 42.059 -0.096 0.000 0.898 83 L HN 0.107 nan 8.230 nan 0.000 0.433 84 Q N -0.477 119.136 119.800 -0.311 0.000 2.083 84 Q HA -0.042 4.298 4.340 -0.001 0.000 0.198 84 Q C 2.313 178.217 176.000 -0.160 0.000 0.969 84 Q CA 1.740 57.372 55.803 -0.285 0.000 0.838 84 Q CB -0.326 28.143 28.738 -0.448 0.000 0.900 84 Q HN 0.541 nan 8.270 nan 0.000 0.436 85 L N -0.992 120.146 121.223 -0.141 0.000 2.209 85 L HA 0.118 4.457 4.340 -0.001 0.000 0.207 85 L C 1.405 178.239 176.870 -0.060 0.000 1.094 85 L CA 0.638 55.427 54.840 -0.085 0.000 0.790 85 L CB -0.430 41.582 42.059 -0.078 0.000 0.932 85 L HN 0.371 nan 8.230 nan 0.000 0.447 86 G N 0.839 109.602 108.800 -0.061 0.000 2.166 86 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 86 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 86 G C 0.219 175.103 174.900 -0.027 0.000 0.986 86 G CA 0.495 45.572 45.100 -0.039 0.000 0.683 86 G HN 0.381 nan 8.290 nan 0.000 0.527 87 K N -0.415 119.968 120.400 -0.029 0.000 2.295 87 K HA 0.536 4.855 4.320 -0.001 0.000 0.239 87 K C 0.270 176.861 176.600 -0.014 0.000 0.991 87 K CA -0.953 55.322 56.287 -0.019 0.000 0.845 87 K CB 1.740 34.228 32.500 -0.021 0.000 1.197 87 K HN 0.149 nan 8.250 nan 0.000 0.441 88 K N 2.100 122.497 120.400 -0.005 0.000 2.326 88 K HA 0.215 4.535 4.320 -0.001 0.000 0.275 88 K C -0.982 175.619 176.600 0.001 0.000 1.018 88 K CA -0.137 56.153 56.287 0.006 0.000 0.962 88 K CB 0.418 32.925 32.500 0.010 0.000 0.953 88 K HN 0.438 nan 8.250 nan 0.000 0.475 89 L N 3.231 124.460 121.223 0.010 0.000 2.362 89 L HA 0.293 4.632 4.340 -0.001 0.000 0.271 89 L C 0.049 176.935 176.870 0.027 0.000 1.002 89 L CA -1.071 53.768 54.840 -0.001 0.000 0.818 89 L CB 1.803 43.840 42.059 -0.035 0.000 1.298 89 L HN 0.814 nan 8.230 nan 0.000 0.420 90 N N 1.241 119.952 118.700 0.018 0.000 2.411 90 N HA -0.101 4.638 4.740 -0.001 0.000 0.261 90 N C 0.387 175.941 175.510 0.074 0.000 1.248 90 N CA -0.324 52.748 53.050 0.038 0.000 0.885 90 N CB 0.719 39.221 38.487 0.025 0.000 1.062 90 N HN 0.591 nan 8.380 nan 0.000 0.471 91 D N 1.313 121.781 120.400 0.114 0.000 2.311 91 D HA -0.151 4.488 4.640 -0.001 0.000 0.212 91 D C 1.659 178.093 176.300 0.222 0.000 0.972 91 D CA 1.052 55.182 54.000 0.217 0.000 0.887 91 D CB -0.112 40.767 40.800 0.131 0.000 0.915 91 D HN 0.662 nan 8.370 nan 0.000 0.497 92 S N 0.250 116.018 115.700 0.113 0.000 2.507 92 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 92 S C 1.916 176.551 174.600 0.058 0.000 0.988 92 S CA 0.015 58.266 58.200 0.086 0.000 0.944 92 S CB -0.219 63.016 63.200 0.057 0.000 0.762 92 S HN 0.148 nan 8.310 nan 0.000 0.526 93 I N 1.232 121.813 120.570 0.018 0.000 2.361 93 I HA -0.076 4.093 4.170 -0.001 0.000 0.251 93 I C 1.776 177.805 176.117 -0.146 0.000 1.133 93 I CA 1.000 62.241 61.300 -0.098 0.000 1.413 93 I CB -0.549 37.342 38.000 -0.180 0.000 1.073 93 I HN 0.238 nan 8.210 nan 0.000 0.424 94 Y N -0.671 119.618 120.300 -0.018 0.000 2.200 94 Y HA -0.187 4.362 4.550 -0.001 0.000 0.290 94 Y C 2.506 178.393 175.900 -0.022 0.000 1.137 94 Y CA 1.787 59.877 58.100 -0.017 0.000 1.163 94 Y CB -0.796 37.657 38.460 -0.011 0.000 0.988 94 Y HN -0.002 nan 8.280 nan 0.000 0.518 95 V N -0.336 119.655 119.914 0.127 0.000 2.270 95 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 95 V C 2.399 178.503 176.094 0.016 0.000 1.043 95 V CA 1.976 64.314 62.300 0.063 0.000 1.014 95 V CB -1.149 30.705 31.823 0.051 0.000 0.645 95 V HN 0.550 nan 8.190 nan 0.000 0.447 96 S N 0.445 116.120 115.700 -0.041 0.000 2.370 96 S HA -0.173 4.297 4.470 -0.001 0.000 0.226 96 S C 1.986 176.439 174.600 -0.245 0.000 1.033 96 S CA 1.675 59.774 58.200 -0.167 0.000 1.011 96 S CB -0.699 62.349 63.200 -0.253 0.000 0.852 96 S HN 0.499 nan 8.310 nan 0.000 0.457 97 L N 0.918 122.031 121.223 -0.183 0.000 2.179 97 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 97 L C 2.932 179.813 176.870 0.018 0.000 1.096 97 L CA 1.337 56.114 54.840 -0.105 0.000 0.779 97 L CB -1.171 40.827 42.059 -0.102 0.000 0.922 97 L HN 0.380 nan 8.230 nan 0.000 0.443 98 T N -0.793 113.782 114.554 0.035 0.000 2.708 98 T HA -0.244 4.106 4.350 -0.001 0.000 0.266 98 T C 1.483 176.253 174.700 0.118 0.000 1.037 98 T CA 1.971 64.114 62.100 0.072 0.000 1.146 98 T CB -0.193 68.718 68.868 0.071 0.000 0.865 98 T HN 0.341 nan 8.240 nan 0.000 0.435 99 D N -0.285 120.207 120.400 0.152 0.000 2.117 99 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 99 D C 1.933 178.391 176.300 0.262 0.000 0.982 99 D CA 1.088 55.258 54.000 0.283 0.000 0.828 99 D CB -0.111 40.854 40.800 0.276 0.000 0.967 99 D HN 0.505 nan 8.370 nan 0.000 0.464 100 H N -0.525 118.593 119.070 0.080 0.000 2.321 100 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 100 H C 1.854 177.241 175.328 0.099 0.000 1.087 100 H CA 1.690 57.791 56.048 0.088 0.000 1.319 100 H CB -0.014 29.754 29.762 0.010 0.000 1.379 100 H HN 0.123 nan 8.280 nan 0.000 0.501 101 I N 0.748 121.409 120.570 0.152 0.000 2.315 101 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 101 I C 2.230 178.337 176.117 -0.017 0.000 1.117 101 I CA 1.221 62.569 61.300 0.081 0.000 1.404 101 I CB -1.429 36.616 38.000 0.075 0.000 1.071 101 I HN 0.419 nan 8.210 nan 0.000 0.419 102 N N 1.534 120.210 118.700 -0.040 0.000 2.043 102 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 102 N C 1.770 177.059 175.510 -0.368 0.000 1.037 102 N CA 1.850 54.776 53.050 -0.207 0.000 0.851 102 N CB -0.410 37.933 38.487 -0.241 0.000 1.027 102 N HN 0.221 nan 8.380 nan 0.000 0.422 103 F N 0.117 119.976 119.950 -0.153 0.000 2.456 103 F HA 0.246 4.773 4.527 -0.001 0.000 0.298 103 F C 2.309 177.994 175.800 -0.192 0.000 1.104 103 F CA 0.659 58.544 58.000 -0.192 0.000 1.435 103 F CB -0.349 38.521 39.000 -0.218 0.000 1.078 103 F HN 0.131 nan 8.300 nan 0.000 0.546 104 A N 0.374 123.144 122.820 -0.083 0.000 1.898 104 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 104 A C 2.207 179.769 177.584 -0.036 0.000 1.181 104 A CA 1.316 53.306 52.037 -0.077 0.000 0.620 104 A CB -0.653 18.322 19.000 -0.042 0.000 0.819 104 A HN 0.233 nan 8.150 nan 0.000 0.442 105 I N -0.080 120.456 120.570 -0.056 0.000 2.252 105 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 105 I C 2.559 178.635 176.117 -0.069 0.000 1.102 105 I CA 1.349 62.616 61.300 -0.056 0.000 1.385 105 I CB -1.551 36.407 38.000 -0.070 0.000 1.064 105 I HN 0.479 nan 8.210 nan 0.000 0.414 106 Q N 0.195 119.929 119.800 -0.110 0.000 2.124 106 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 106 Q C 2.392 178.370 176.000 -0.036 0.000 0.977 106 Q CA 1.353 57.096 55.803 -0.100 0.000 0.850 106 Q CB -0.086 28.553 28.738 -0.165 0.000 0.901 106 Q HN 0.475 nan 8.270 nan 0.000 0.429 107 R N 0.382 120.875 120.500 -0.012 0.000 2.073 107 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 107 R C 2.074 178.373 176.300 -0.002 0.000 1.134 107 R CA 1.563 57.663 56.100 0.001 0.000 0.952 107 R CB -0.394 29.907 30.300 0.002 0.000 0.850 107 R HN 0.266 nan 8.270 nan 0.000 0.433 108 N N 0.521 119.218 118.700 -0.004 0.000 2.104 108 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 108 N C 1.769 177.276 175.510 -0.006 0.000 1.024 108 N CA 1.306 54.357 53.050 0.001 0.000 0.853 108 N CB 0.088 38.575 38.487 0.001 0.000 1.008 108 N HN 0.108 nan 8.380 nan 0.000 0.424 109 Q N 0.104 119.894 119.800 -0.017 0.000 2.224 109 Q HA -0.126 4.214 4.340 -0.001 0.000 0.203 109 Q C 1.220 177.211 176.000 -0.016 0.000 0.970 109 Q CA 1.179 56.970 55.803 -0.021 0.000 0.865 109 Q CB -0.160 28.558 28.738 -0.035 0.000 0.922 109 Q HN 0.750 nan 8.270 nan 0.000 0.445 110 K N -1.439 118.953 120.400 -0.013 0.000 2.387 110 K HA 0.269 4.588 4.320 -0.001 0.000 0.198 110 K C 0.770 177.368 176.600 -0.003 0.000 1.022 110 K CA 0.660 56.942 56.287 -0.009 0.000 1.128 110 K CB 0.458 32.953 32.500 -0.008 0.000 0.853 110 K HN 0.066 nan 8.250 nan 0.000 0.523 111 G N 1.464 110.264 108.800 0.000 0.000 2.141 111 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 111 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 111 G C -0.427 174.479 174.900 0.010 0.000 0.982 111 G CA 0.072 45.175 45.100 0.005 0.000 0.662 111 G HN 0.311 nan 8.290 nan 0.000 0.527 112 L N 2.057 123.286 121.223 0.010 0.000 2.268 112 L HA 0.582 4.922 4.340 -0.001 0.000 0.289 112 L C -0.761 176.123 176.870 0.024 0.000 1.064 112 L CA -1.047 53.802 54.840 0.015 0.000 0.824 112 L CB 0.762 42.827 42.059 0.009 0.000 1.202 112 L HN 0.088 nan 8.230 nan 0.000 0.433 113 D N 6.714 127.133 120.400 0.032 0.000 2.396 113 D HA 0.250 4.889 4.640 -0.001 0.000 0.225 113 D C 0.430 176.766 176.300 0.061 0.000 1.121 113 D CA -0.069 53.958 54.000 0.045 0.000 0.853 113 D CB 1.124 41.950 40.800 0.043 0.000 1.043 113 D HN 0.609 nan 8.370 nan 0.000 0.500 114 I N -0.918 119.699 120.570 0.079 0.000 2.882 114 I HA 0.274 4.443 4.170 -0.001 0.000 0.286 114 I C -0.033 176.169 176.117 0.142 0.000 1.139 114 I CA -0.183 61.184 61.300 0.112 0.000 1.379 114 I CB 0.741 38.826 38.000 0.141 0.000 1.410 114 I HN -0.214 nan 8.210 nan 0.000 0.594 115 K N 3.458 123.955 120.400 0.163 0.000 2.378 115 K HA 0.355 4.674 4.320 -0.001 0.000 0.252 115 K C -1.257 175.460 176.600 0.196 0.000 0.931 115 K CA -0.678 55.697 56.287 0.147 0.000 0.794 115 K CB 1.630 34.194 32.500 0.107 0.000 1.181 115 K HN 0.668 nan 8.250 nan 0.000 0.425 116 N N 1.563 120.321 118.700 0.097 0.000 2.476 116 N HA 0.210 4.949 4.740 -0.001 0.000 0.257 116 N C 0.342 175.828 175.510 -0.041 0.000 0.970 116 N CA -0.168 52.848 53.050 -0.057 0.000 0.938 116 N CB 1.556 39.801 38.487 -0.403 0.000 1.144 116 N HN 0.612 nan 8.380 nan 0.000 0.500 117 A N 3.816 126.648 122.820 0.020 0.000 2.070 117 A HA -0.001 4.318 4.320 -0.001 0.000 0.220 117 A C 1.398 178.994 177.584 0.021 0.000 1.159 117 A CA 0.997 53.059 52.037 0.042 0.000 0.656 117 A CB -0.156 18.882 19.000 0.063 0.000 0.800 117 A HN 0.703 nan 8.150 nan 0.000 0.453 118 L N -0.623 120.569 121.223 -0.052 0.000 2.818 118 L HA 0.183 4.522 4.340 -0.001 0.000 0.243 118 L C 1.666 178.460 176.870 -0.126 0.000 1.185 118 L CA -0.367 54.440 54.840 -0.054 0.000 0.988 118 L CB 0.172 42.199 42.059 -0.054 0.000 1.292 118 L HN 0.295 nan 8.230 nan 0.000 0.519 119 L N 0.316 121.436 121.223 -0.172 0.000 1.971 119 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 119 L C 2.026 178.625 176.870 -0.452 0.000 1.072 119 L CA 2.358 57.000 54.840 -0.330 0.000 0.758 119 L CB -0.500 41.337 42.059 -0.370 0.000 0.889 119 L HN 0.253 nan 8.230 nan 0.000 0.433 120 W N -0.088 121.101 121.300 -0.186 0.000 2.363 120 W HA -0.143 4.516 4.660 -0.001 0.000 0.296 120 W C 2.507 178.887 176.519 -0.231 0.000 1.212 120 W CA 1.183 58.401 57.345 -0.211 0.000 1.260 120 W CB -0.311 29.074 29.460 -0.125 0.000 1.131 120 W HN 0.160 nan 8.180 nan 0.000 0.530 121 E N -0.646 119.560 120.200 0.009 0.000 2.150 121 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 121 E C 2.056 178.563 176.600 -0.155 0.000 0.985 121 E CA 1.994 58.343 56.400 -0.085 0.000 0.814 121 E CB -0.702 28.966 29.700 -0.055 0.000 0.752 121 E HN 0.080 nan 8.360 nan 0.000 0.466 122 T N 0.736 115.199 114.554 -0.152 0.000 2.777 122 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 122 T C 1.569 176.152 174.700 -0.194 0.000 1.040 122 T CA 1.153 63.204 62.100 -0.081 0.000 1.141 122 T CB -0.113 68.718 68.868 -0.062 0.000 0.868 122 T HN 0.103 nan 8.240 nan 0.000 0.444 123 K N 0.605 120.690 120.400 -0.524 0.000 2.103 123 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 123 K C 2.531 178.958 176.600 -0.288 0.000 1.048 123 K CA 1.097 56.942 56.287 -0.737 0.000 0.930 123 K CB -0.085 31.786 32.500 -1.048 0.000 0.716 123 K HN 0.023 nan 8.250 nan 0.000 0.444 124 R N 1.180 121.549 120.500 -0.218 0.000 2.080 124 R HA 0.061 4.400 4.340 -0.001 0.000 0.222 124 R C 1.913 178.097 176.300 -0.194 0.000 1.107 124 R CA 1.088 57.086 56.100 -0.170 0.000 0.980 124 R CB -0.247 29.935 30.300 -0.197 0.000 0.879 124 R HN 0.099 nan 8.270 nan 0.000 0.439 125 L N -1.173 119.886 121.223 -0.273 0.000 2.209 125 L HA 0.059 4.398 4.340 -0.001 0.000 0.207 125 L C 0.418 177.033 176.870 -0.425 0.000 1.094 125 L CA 0.703 55.295 54.840 -0.414 0.000 0.790 125 L CB 0.065 41.752 42.059 -0.620 0.000 0.932 125 L HN 0.163 nan 8.230 nan 0.000 0.447 126 Y N -0.638 119.626 120.300 -0.061 0.000 2.525 126 Y HA 0.183 4.732 4.550 -0.001 0.000 0.365 126 Y C 1.393 177.307 175.900 0.024 0.000 0.929 126 Y CA -0.428 57.660 58.100 -0.021 0.000 1.196 126 Y CB 0.445 38.897 38.460 -0.013 0.000 1.232 126 Y HN -0.063 nan 8.280 nan 0.000 0.613 127 K N 0.497 120.969 120.400 0.119 0.000 2.044 127 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 127 K C 0.904 177.595 176.600 0.152 0.000 1.049 127 K CA 2.290 58.650 56.287 0.122 0.000 0.927 127 K CB 0.160 32.697 32.500 0.062 0.000 0.713 127 K HN 0.485 nan 8.250 nan 0.000 0.443 128 D N 0.410 120.875 120.400 0.109 0.000 2.117 128 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 128 D C 1.853 178.189 176.300 0.060 0.000 0.982 128 D CA 1.230 55.271 54.000 0.067 0.000 0.828 128 D CB -0.156 40.662 40.800 0.031 0.000 0.967 128 D HN 0.284 nan 8.370 nan 0.000 0.464 129 E N -0.010 120.238 120.200 0.080 0.000 2.106 129 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 129 E C 1.728 178.366 176.600 0.064 0.000 0.984 129 E CA 0.296 56.717 56.400 0.035 0.000 0.806 129 E CB -0.342 29.348 29.700 -0.017 0.000 0.750 129 E HN 0.239 nan 8.360 nan 0.000 0.458 130 F N 0.957 120.908 119.950 0.001 0.000 2.186 130 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 130 F C 2.091 177.887 175.800 -0.007 0.000 1.090 130 F CA 1.197 59.185 58.000 -0.020 0.000 1.307 130 F CB -0.394 38.586 39.000 -0.035 0.000 1.019 130 F HN 0.021 nan 8.300 nan 0.000 0.489 131 A N 0.631 123.464 122.820 0.021 0.000 1.908 131 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 131 A C 2.283 179.841 177.584 -0.042 0.000 1.181 131 A CA 2.025 54.047 52.037 -0.024 0.000 0.627 131 A CB -1.203 17.838 19.000 0.070 0.000 0.818 131 A HN 0.487 nan 8.150 nan 0.000 0.445 132 I N -0.416 120.155 120.570 0.001 0.000 2.252 132 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 132 I C 2.677 178.777 176.117 -0.029 0.000 1.102 132 I CA 1.037 62.389 61.300 0.086 0.000 1.385 132 I CB -0.569 37.452 38.000 0.035 0.000 1.064 132 I HN 0.390 nan 8.210 nan 0.000 0.414 133 G N 0.883 109.584 108.800 -0.164 0.000 2.422 133 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 133 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 133 G C 1.760 176.478 174.900 -0.304 0.000 1.146 133 G CA 0.498 45.460 45.100 -0.229 0.000 0.769 133 G HN 0.173 nan 8.290 nan 0.000 0.547 134 K N 0.371 120.497 120.400 -0.456 0.000 2.057 134 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 134 K C 2.318 178.803 176.600 -0.191 0.000 1.050 134 K CA 1.275 57.342 56.287 -0.368 0.000 0.935 134 K CB -0.243 32.022 32.500 -0.390 0.000 0.715 134 K HN 0.325 nan 8.250 nan 0.000 0.439 135 E N 1.128 121.240 120.200 -0.147 0.000 2.150 135 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 135 E C 1.685 178.195 176.600 -0.150 0.000 0.985 135 E CA 1.204 57.508 56.400 -0.160 0.000 0.814 135 E CB -0.157 29.406 29.700 -0.227 0.000 0.752 135 E HN 0.236 nan 8.360 nan 0.000 0.466 136 A N 0.527 123.285 122.820 -0.104 0.000 1.933 136 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 136 A C 2.218 179.767 177.584 -0.060 0.000 1.175 136 A CA 1.399 53.395 52.037 -0.068 0.000 0.628 136 A CB -0.685 18.292 19.000 -0.038 0.000 0.814 136 A HN 0.353 nan 8.150 nan 0.000 0.444 137 L N -0.548 120.633 121.223 -0.070 0.000 2.201 137 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 137 L C 2.405 179.245 176.870 -0.049 0.000 1.105 137 L CA 0.794 55.606 54.840 -0.046 0.000 0.775 137 L CB -0.627 41.402 42.059 -0.051 0.000 0.913 137 L HN 0.243 nan 8.230 nan 0.000 0.440 138 V N -0.220 119.651 119.914 -0.072 0.000 2.379 138 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 138 V C 2.481 178.535 176.094 -0.067 0.000 1.044 138 V CA 1.695 63.953 62.300 -0.070 0.000 1.036 138 V CB -0.364 31.403 31.823 -0.093 0.000 0.664 138 V HN 0.378 nan 8.190 nan 0.000 0.453 139 M N -0.589 118.963 119.600 -0.079 0.000 2.159 139 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 139 M C 2.205 178.482 176.300 -0.039 0.000 1.063 139 M CA 1.517 56.777 55.300 -0.066 0.000 1.110 139 M CB -0.557 32.000 32.600 -0.073 0.000 1.374 139 M HN 0.216 nan 8.290 nan 0.000 0.411 140 V N 0.549 120.446 119.914 -0.029 0.000 2.358 140 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 140 V C 2.397 178.481 176.094 -0.017 0.000 1.047 140 V CA 1.888 64.179 62.300 -0.014 0.000 1.035 140 V CB -0.672 31.150 31.823 -0.000 0.000 0.658 140 V HN 0.395 nan 8.190 nan 0.000 0.452 141 K N 1.206 121.594 120.400 -0.021 0.000 2.057 141 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 141 K C 1.721 178.309 176.600 -0.021 0.000 1.049 141 K CA 2.004 58.280 56.287 -0.019 0.000 0.931 141 K CB -0.658 31.830 32.500 -0.021 0.000 0.714 141 K HN 0.626 nan 8.250 nan 0.000 0.440 142 N N -0.336 118.348 118.700 -0.027 0.000 2.166 142 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 142 N C 1.530 177.027 175.510 -0.021 0.000 1.019 142 N CA 1.155 54.189 53.050 -0.026 0.000 0.856 142 N CB -0.110 38.357 38.487 -0.034 0.000 0.993 142 N HN 0.100 nan 8.380 nan 0.000 0.426 143 K N 0.665 121.054 120.400 -0.019 0.000 2.098 143 K HA -0.006 4.313 4.320 -0.001 0.000 0.203 143 K C 1.900 178.492 176.600 -0.015 0.000 1.051 143 K CA 1.412 57.690 56.287 -0.015 0.000 0.957 143 K CB -0.076 32.416 32.500 -0.013 0.000 0.738 143 K HN 0.214 nan 8.250 nan 0.000 0.447 144 T N -4.983 109.562 114.554 -0.015 0.000 2.971 144 T HA 0.283 4.632 4.350 -0.001 0.000 0.252 144 T C 1.325 176.015 174.700 -0.015 0.000 1.022 144 T CA 0.374 62.464 62.100 -0.016 0.000 0.980 144 T CB 0.540 69.397 68.868 -0.019 0.000 1.044 144 T HN 0.287 nan 8.240 nan 0.000 0.501 145 G N 1.006 109.798 108.800 -0.014 0.000 2.176 145 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.253 145 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.253 145 G C 0.012 174.906 174.900 -0.010 0.000 0.979 145 G CA 0.011 45.104 45.100 -0.012 0.000 0.641 145 G HN 0.746 nan 8.290 nan 0.000 0.530 146 V N 1.508 121.416 119.914 -0.011 0.000 2.407 146 V HA 0.586 4.705 4.120 -0.001 0.000 0.278 146 V C 0.528 176.620 176.094 -0.003 0.000 1.037 146 V CA -0.030 62.266 62.300 -0.007 0.000 0.900 146 V CB 1.765 33.583 31.823 -0.009 0.000 0.983 146 V HN 0.295 nan 8.190 nan 0.000 0.459 147 S N 6.586 122.287 115.700 0.001 0.000 2.434 147 S HA 0.528 4.997 4.470 -0.001 0.000 0.318 147 S C -0.181 174.427 174.600 0.013 0.000 1.062 147 S CA -0.428 57.774 58.200 0.004 0.000 1.116 147 S CB 0.126 63.329 63.200 0.004 0.000 0.977 147 S HN 0.479 nan 8.310 nan 0.000 0.480 148 L N 5.032 126.265 121.223 0.018 0.000 2.418 148 L HA 0.409 4.748 4.340 -0.001 0.000 0.265 148 L C -1.605 175.288 176.870 0.039 0.000 1.143 148 L CA -1.930 52.931 54.840 0.035 0.000 0.809 148 L CB 0.180 42.269 42.059 0.051 0.000 1.124 148 L HN 0.326 nan 8.230 nan 0.000 0.456 149 P HA -0.008 nan 4.420 nan 0.000 0.272 149 P C 0.138 177.472 177.300 0.056 0.000 1.223 149 P CA -0.317 62.817 63.100 0.056 0.000 0.784 149 P CB 0.840 32.582 31.700 0.070 0.000 0.923 150 E N 0.938 121.162 120.200 0.041 0.000 2.219 150 E HA -0.248 4.101 4.350 -0.001 0.000 0.198 150 E C 0.685 177.319 176.600 0.056 0.000 0.998 150 E CA 1.588 58.011 56.400 0.037 0.000 0.818 150 E CB -0.201 29.523 29.700 0.040 0.000 0.741 150 E HN 0.403 nan 8.360 nan 0.000 0.477 151 D N 0.510 120.942 120.400 0.054 0.000 2.158 151 D HA -0.186 4.454 4.640 -0.001 0.000 0.197 151 D C 1.676 178.041 176.300 0.108 0.000 0.995 151 D CA 1.110 55.135 54.000 0.042 0.000 0.846 151 D CB -0.011 40.849 40.800 0.100 0.000 0.941 151 D HN 0.201 nan 8.370 nan 0.000 0.456 152 E N 0.233 120.550 120.200 0.196 0.000 2.204 152 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 152 E C 2.140 178.837 176.600 0.163 0.000 0.989 152 E CA 0.650 57.232 56.400 0.304 0.000 0.824 152 E CB -0.169 29.684 29.700 0.255 0.000 0.756 152 E HN 0.315 nan 8.360 nan 0.000 0.477 153 A N 1.039 123.879 122.820 0.034 0.000 1.972 153 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 153 A C 2.432 179.990 177.584 -0.043 0.000 1.169 153 A CA 1.709 53.673 52.037 -0.122 0.000 0.635 153 A CB -0.854 17.907 19.000 -0.398 0.000 0.810 153 A HN 0.324 nan 8.150 nan 0.000 0.446 154 G N -1.253 107.593 108.800 0.077 0.000 2.402 154 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.216 154 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.216 154 G C 1.408 176.225 174.900 -0.139 0.000 1.162 154 G CA 0.961 46.075 45.100 0.024 0.000 0.777 154 G HN 0.481 nan 8.290 nan 0.000 0.539 155 F N 0.587 120.519 119.950 -0.031 0.000 2.186 155 F HA 0.081 4.607 4.527 -0.001 0.000 0.299 155 F C 2.591 178.203 175.800 -0.314 0.000 1.090 155 F CA 0.484 58.374 58.000 -0.183 0.000 1.307 155 F CB -0.086 38.854 39.000 -0.099 0.000 1.019 155 F HN 0.052 nan 8.300 nan 0.000 0.489 156 I N -0.139 120.417 120.570 -0.025 0.000 2.226 156 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 156 I C 2.673 178.773 176.117 -0.028 0.000 1.100 156 I CA 1.094 62.383 61.300 -0.019 0.000 1.374 156 I CB -0.697 37.294 38.000 -0.016 0.000 1.057 156 I HN 0.102 nan 8.210 nan 0.000 0.413 157 A N 0.822 123.616 122.820 -0.044 0.000 1.908 157 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 157 A C 2.267 179.772 177.584 -0.130 0.000 1.181 157 A CA 1.371 53.380 52.037 -0.048 0.000 0.627 157 A CB -0.680 18.357 19.000 0.061 0.000 0.818 157 A HN 0.327 nan 8.150 nan 0.000 0.445 158 L N -0.778 120.351 121.223 -0.157 0.000 2.141 158 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 158 L C 2.382 179.131 176.870 -0.202 0.000 1.094 158 L CA 1.666 56.371 54.840 -0.225 0.000 0.763 158 L CB -1.449 40.502 42.059 -0.180 0.000 0.908 158 L HN 0.511 nan 8.230 nan 0.000 0.437 159 H N -0.528 118.482 119.070 -0.100 0.000 2.389 159 H HA -0.056 4.499 4.556 -0.001 0.000 0.299 159 H C 2.372 177.634 175.328 -0.111 0.000 1.081 159 H CA 1.216 57.208 56.048 -0.094 0.000 1.345 159 H CB 0.160 29.858 29.762 -0.108 0.000 1.393 159 H HN 0.317 nan 8.280 nan 0.000 0.520 160 I N -0.043 120.520 120.570 -0.011 0.000 2.252 160 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 160 I C 2.489 178.536 176.117 -0.117 0.000 1.102 160 I CA 0.607 61.866 61.300 -0.069 0.000 1.385 160 I CB -0.226 37.725 38.000 -0.080 0.000 1.064 160 I HN -0.010 nan 8.210 nan 0.000 0.414 161 V N 1.399 121.188 119.914 -0.209 0.000 2.332 161 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 161 V C 2.200 178.196 176.094 -0.165 0.000 1.055 161 V CA 1.958 64.080 62.300 -0.295 0.000 1.038 161 V CB -0.877 30.567 31.823 -0.632 0.000 0.651 161 V HN 0.466 nan 8.190 nan 0.000 0.450 162 N N 0.665 119.298 118.700 -0.112 0.000 2.104 162 N HA -0.141 4.599 4.740 -0.001 0.000 0.190 162 N C 1.794 177.287 175.510 -0.027 0.000 1.024 162 N CA 1.724 54.747 53.050 -0.046 0.000 0.853 162 N CB -0.485 38.004 38.487 0.002 0.000 1.008 162 N HN 0.518 nan 8.380 nan 0.000 0.424 163 A N 0.701 123.503 122.820 -0.030 0.000 2.172 163 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 163 A C 1.741 179.308 177.584 -0.029 0.000 1.154 163 A CA 0.960 52.982 52.037 -0.024 0.000 0.701 163 A CB -0.184 18.793 19.000 -0.038 0.000 0.789 163 A HN 0.331 nan 8.150 nan 0.000 0.465 164 E N -0.520 119.654 120.200 -0.044 0.000 2.472 164 E HA 0.177 4.527 4.350 -0.001 0.000 0.196 164 E C 1.193 177.779 176.600 -0.024 0.000 1.033 164 E CA -0.241 56.137 56.400 -0.037 0.000 0.886 164 E CB 0.029 29.697 29.700 -0.053 0.000 0.944 164 E HN 0.575 nan 8.360 nan 0.000 0.492 165 L N 1.338 122.548 121.223 -0.022 0.000 2.353 165 L HA -0.123 4.216 4.340 -0.001 0.000 0.220 165 L C 1.417 178.286 176.870 -0.001 0.000 1.133 165 L CA 0.533 55.368 54.840 -0.009 0.000 0.798 165 L CB -0.272 41.783 42.059 -0.005 0.000 0.922 165 L HN 0.163 nan 8.230 nan 0.000 0.445 166 N N 0.168 118.868 118.700 -0.001 0.000 2.461 166 N HA 0.035 4.775 4.740 -0.001 0.000 0.188 166 N C -0.045 175.466 175.510 0.002 0.000 1.134 166 N CA 0.516 53.568 53.050 0.003 0.000 0.878 166 N CB 0.369 38.860 38.487 0.005 0.000 0.972 166 N HN 0.506 nan 8.380 nan 0.000 0.456 167 E N 0.198 120.398 120.200 -0.000 0.000 2.367 167 E HA 0.227 4.576 4.350 -0.001 0.000 0.273 167 E C -0.783 175.817 176.600 -0.001 0.000 0.903 167 E CA -0.660 55.740 56.400 -0.001 0.000 0.764 167 E CB 2.142 31.841 29.700 -0.002 0.000 1.252 167 E HN 0.072 nan 8.360 nan 0.000 0.446 168 E N 1.586 121.785 120.200 -0.002 0.000 2.437 168 E HA 0.024 4.374 4.350 -0.001 0.000 0.263 168 E C -0.406 176.190 176.600 -0.005 0.000 1.030 168 E CA 0.704 57.102 56.400 -0.004 0.000 0.934 168 E CB 0.555 30.251 29.700 -0.007 0.000 0.943 168 E HN 0.246 nan 8.360 nan 0.000 0.444 169 M N 3.691 123.287 119.600 -0.006 0.000 2.016 169 M HA 0.174 4.654 4.480 -0.001 0.000 0.315 169 M C -2.065 174.215 176.300 -0.034 0.000 0.930 169 M CA -1.909 53.388 55.300 -0.005 0.000 0.899 169 M CB 1.461 34.077 32.600 0.026 0.000 1.401 169 M HN 0.176 nan 8.290 nan 0.000 0.386 170 P HA -0.229 nan 4.420 nan 0.000 0.217 170 P C 1.025 178.233 177.300 -0.153 0.000 1.158 170 P CA 1.578 64.629 63.100 -0.083 0.000 0.887 170 P CB 0.154 31.817 31.700 -0.061 0.000 0.792 171 N N -1.020 117.595 118.700 -0.141 0.000 2.166 171 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 171 N C 1.547 176.914 175.510 -0.239 0.000 1.019 171 N CA 1.242 54.163 53.050 -0.214 0.000 0.856 171 N CB -0.623 37.789 38.487 -0.126 0.000 0.993 171 N HN -0.080 nan 8.380 nan 0.000 0.426 172 I N 0.627 121.111 120.570 -0.144 0.000 2.252 172 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 172 I C 2.069 178.105 176.117 -0.135 0.000 1.102 172 I CA 0.821 62.046 61.300 -0.125 0.000 1.385 172 I CB -1.043 36.932 38.000 -0.043 0.000 1.064 172 I HN 0.222 nan 8.210 nan 0.000 0.414 173 I N 1.067 121.561 120.570 -0.127 0.000 2.226 173 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 173 I C 2.288 178.303 176.117 -0.171 0.000 1.100 173 I CA 1.202 62.437 61.300 -0.110 0.000 1.374 173 I CB -0.451 37.501 38.000 -0.081 0.000 1.057 173 I HN 0.262 nan 8.210 nan 0.000 0.413 174 N N 1.052 119.551 118.700 -0.335 0.000 2.084 174 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 174 N C 1.942 177.166 175.510 -0.477 0.000 1.030 174 N CA 1.492 54.182 53.050 -0.600 0.000 0.849 174 N CB -0.355 37.293 38.487 -1.399 0.000 1.012 174 N HN 0.338 nan 8.380 nan 0.000 0.423 175 I N 1.044 121.372 120.570 -0.403 0.000 2.179 175 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 175 I C 2.368 178.454 176.117 -0.050 0.000 1.088 175 I CA 1.556 62.787 61.300 -0.115 0.000 1.357 175 I CB -0.643 37.285 38.000 -0.121 0.000 1.051 175 I HN 0.280 nan 8.210 nan 0.000 0.409 176 T N -1.257 113.252 114.554 -0.076 0.000 2.867 176 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 176 T C 1.861 176.563 174.700 0.003 0.000 1.057 176 T CA 1.205 63.283 62.100 -0.036 0.000 1.136 176 T CB -0.288 68.560 68.868 -0.033 0.000 0.874 176 T HN 0.305 nan 8.240 nan 0.000 0.466 177 K N 0.789 121.195 120.400 0.011 0.000 2.026 177 K HA -0.051 4.268 4.320 -0.001 0.000 0.208 177 K C 2.227 178.899 176.600 0.120 0.000 1.048 177 K CA 1.341 57.670 56.287 0.070 0.000 0.929 177 K CB -0.387 32.165 32.500 0.088 0.000 0.713 177 K HN 0.279 nan 8.250 nan 0.000 0.439 178 V N 1.627 121.614 119.914 0.122 0.000 2.343 178 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 178 V C 2.386 178.540 176.094 0.100 0.000 1.051 178 V CA 1.843 64.217 62.300 0.123 0.000 1.036 178 V CB -0.373 31.463 31.823 0.021 0.000 0.654 178 V HN 0.392 nan 8.190 nan 0.000 0.451 179 M N -0.563 119.063 119.600 0.042 0.000 2.080 179 M HA -0.227 4.252 4.480 -0.001 0.000 0.260 179 M C 2.226 178.533 176.300 0.012 0.000 1.068 179 M CA 2.012 57.302 55.300 -0.017 0.000 1.109 179 M CB -0.569 31.990 32.600 -0.069 0.000 1.342 179 M HN 0.354 nan 8.290 nan 0.000 0.405 180 E N 0.183 120.411 120.200 0.046 0.000 2.077 180 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 180 E C 1.908 178.563 176.600 0.092 0.000 0.989 180 E CA 1.320 57.764 56.400 0.074 0.000 0.800 180 E CB -0.161 29.583 29.700 0.073 0.000 0.746 180 E HN 0.569 nan 8.360 nan 0.000 0.452 181 E N 0.547 120.811 120.200 0.107 0.000 2.077 181 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 181 E C 2.122 178.754 176.600 0.052 0.000 0.989 181 E CA 0.896 57.346 56.400 0.083 0.000 0.800 181 E CB -0.058 29.763 29.700 0.201 0.000 0.746 181 E HN 0.278 nan 8.360 nan 0.000 0.452 182 I N 0.789 121.429 120.570 0.116 0.000 2.252 182 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 182 I C 2.272 178.507 176.117 0.196 0.000 1.102 182 I CA 0.830 62.218 61.300 0.147 0.000 1.385 182 I CB -0.166 37.934 38.000 0.167 0.000 1.064 182 I HN 0.112 nan 8.210 nan 0.000 0.414 183 L N 0.025 121.349 121.223 0.169 0.000 2.046 183 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 183 L C 2.688 179.790 176.870 0.387 0.000 1.077 183 L CA 1.264 56.306 54.840 0.337 0.000 0.747 183 L CB -0.514 41.717 42.059 0.286 0.000 0.896 183 L HN 0.193 nan 8.230 nan 0.000 0.432 184 S N -0.001 115.830 115.700 0.219 0.000 2.382 184 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 184 S C 1.940 176.641 174.600 0.167 0.000 1.027 184 S CA 1.218 59.511 58.200 0.155 0.000 0.991 184 S CB -0.263 62.973 63.200 0.059 0.000 0.823 184 S HN 0.304 nan 8.310 nan 0.000 0.469 185 I N 1.057 121.711 120.570 0.139 0.000 2.226 185 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 185 I C 2.154 178.440 176.117 0.282 0.000 1.100 185 I CA 0.903 62.290 61.300 0.145 0.000 1.374 185 I CB -0.437 37.596 38.000 0.057 0.000 1.057 185 I HN 0.156 nan 8.210 nan 0.000 0.413 186 V N 0.881 121.025 119.914 0.384 0.000 2.307 186 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 186 V C 2.413 178.811 176.094 0.508 0.000 1.045 186 V CA 1.759 64.382 62.300 0.539 0.000 1.024 186 V CB -0.695 31.558 31.823 0.717 0.000 0.651 186 V HN 0.370 nan 8.190 nan 0.000 0.449 187 K N -0.834 119.768 120.400 0.336 0.000 2.032 187 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 187 K C 2.224 178.907 176.600 0.138 0.000 1.048 187 K CA 2.173 58.491 56.287 0.051 0.000 0.927 187 K CB -0.384 32.068 32.500 -0.080 0.000 0.712 187 K HN 0.533 nan 8.250 nan 0.000 0.441 188 Y N 0.668 121.009 120.300 0.069 0.000 2.314 188 Y HA -0.223 4.326 4.550 -0.001 0.000 0.293 188 Y C 2.395 178.300 175.900 0.009 0.000 1.129 188 Y CA 1.686 59.802 58.100 0.028 0.000 1.201 188 Y CB -0.220 38.251 38.460 0.018 0.000 0.999 188 Y HN 0.190 nan 8.280 nan 0.000 0.541 189 H N -1.176 117.901 119.070 0.011 0.000 2.357 189 H HA -0.143 4.412 4.556 -0.001 0.000 0.301 189 H C 1.202 176.265 175.328 -0.442 0.000 1.082 189 H CA 2.483 58.377 56.048 -0.257 0.000 1.342 189 H CB -0.407 29.144 29.762 -0.351 0.000 1.389 189 H HN 0.327 nan 8.280 nan 0.000 0.511 190 F N -0.013 119.959 119.950 0.037 0.000 2.721 190 F HA 0.217 4.744 4.527 -0.001 0.000 0.301 190 F C 0.411 176.150 175.800 -0.101 0.000 1.096 190 F CA -0.207 57.775 58.000 -0.030 0.000 1.308 190 F CB 0.570 39.605 39.000 0.059 0.000 1.086 190 F HN -0.140 nan 8.300 nan 0.000 0.587 191 K N 1.746 122.142 120.400 -0.007 0.000 3.244 191 K HA -0.186 4.133 4.320 -0.001 0.000 0.270 191 K C -0.510 176.072 176.600 -0.030 0.000 1.016 191 K CA 0.685 56.928 56.287 -0.072 0.000 0.754 191 K CB -2.413 30.016 32.500 -0.118 0.000 1.326 191 K HN 0.622 nan 8.250 nan 0.000 0.465 192 I N -3.418 117.128 120.570 -0.041 0.000 3.145 192 I HA 0.580 4.750 4.170 -0.001 0.000 0.313 192 I C -0.210 175.767 176.117 -0.232 0.000 1.122 192 I CA -1.109 60.136 61.300 -0.092 0.000 0.987 192 I CB 2.494 40.466 38.000 -0.047 0.000 1.236 192 I HN -0.193 nan 8.210 nan 0.000 0.453 193 E N 2.159 122.240 120.200 -0.198 0.000 2.199 193 E HA 0.483 4.833 4.350 -0.001 0.000 0.269 193 E C -1.462 175.042 176.600 -0.160 0.000 0.899 193 E CA -0.546 55.715 56.400 -0.231 0.000 0.772 193 E CB 2.358 31.996 29.700 -0.104 0.000 1.155 193 E HN 0.472 nan 8.360 nan 0.000 0.408 194 F N 1.589 121.527 119.950 -0.021 0.000 2.389 194 F HA 0.135 4.661 4.527 -0.001 0.000 0.337 194 F C 1.574 177.263 175.800 -0.186 0.000 1.112 194 F CA -0.667 57.280 58.000 -0.088 0.000 1.192 194 F CB 0.702 39.606 39.000 -0.159 0.000 1.185 194 F HN 0.189 nan 8.300 nan 0.000 0.552 195 N N 2.824 121.571 118.700 0.077 0.000 2.868 195 N HA 0.018 4.757 4.740 -0.001 0.000 0.252 195 N C 0.478 175.909 175.510 -0.133 0.000 1.130 195 N CA 0.073 53.116 53.050 -0.011 0.000 1.026 195 N CB 0.031 38.546 38.487 0.046 0.000 1.335 195 N HN 0.611 nan 8.380 nan 0.000 0.516 196 E N 0.580 120.588 120.200 -0.320 0.000 2.501 196 E HA -0.162 4.187 4.350 -0.001 0.000 0.203 196 E C 0.175 176.747 176.600 -0.047 0.000 1.072 196 E CA 0.725 56.834 56.400 -0.484 0.000 0.885 196 E CB 0.372 29.840 29.700 -0.387 0.000 0.813 196 E HN 0.492 nan 8.360 nan 0.000 0.556 197 E N 0.141 120.334 120.200 -0.011 0.000 2.452 197 E HA 0.056 4.405 4.350 -0.001 0.000 0.197 197 E C 0.372 177.001 176.600 0.047 0.000 1.022 197 E CA -0.011 56.402 56.400 0.023 0.000 0.890 197 E CB 0.502 30.201 29.700 -0.002 0.000 0.918 197 E HN -0.059 nan 8.360 nan 0.000 0.496 198 S N -0.111 115.638 115.700 0.082 0.000 2.576 198 S HA 0.095 4.564 4.470 -0.001 0.000 0.276 198 S C 1.296 175.955 174.600 0.098 0.000 1.339 198 S CA -0.380 57.865 58.200 0.075 0.000 1.039 198 S CB 0.401 63.669 63.200 0.114 0.000 0.902 198 S HN 0.205 nan 8.310 nan 0.000 0.516 199 L N 3.378 124.585 121.223 -0.026 0.000 2.201 199 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 199 L C 2.157 179.041 176.870 0.024 0.000 1.105 199 L CA 0.898 55.733 54.840 -0.007 0.000 0.775 199 L CB -0.611 41.370 42.059 -0.129 0.000 0.913 199 L HN 0.762 nan 8.230 nan 0.000 0.440 200 H N -1.584 117.544 119.070 0.096 0.000 2.389 200 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 200 H C 1.988 177.364 175.328 0.080 0.000 1.081 200 H CA 1.516 57.592 56.048 0.046 0.000 1.345 200 H CB -0.314 29.449 29.762 0.002 0.000 1.393 200 H HN 0.321 nan 8.280 nan 0.000 0.520 201 Y N 0.761 121.149 120.300 0.147 0.000 2.242 201 Y HA -0.265 4.284 4.550 -0.001 0.000 0.291 201 Y C 2.595 178.579 175.900 0.140 0.000 1.137 201 Y CA 1.097 59.268 58.100 0.119 0.000 1.181 201 Y CB -0.484 38.024 38.460 0.080 0.000 0.989 201 Y HN 0.051 nan 8.280 nan 0.000 0.527 202 Y N 1.231 121.554 120.300 0.038 0.000 2.181 202 Y HA -0.234 4.316 4.550 -0.001 0.000 0.288 202 Y C 2.723 178.551 175.900 -0.120 0.000 1.146 202 Y CA 2.157 60.225 58.100 -0.055 0.000 1.164 202 Y CB -0.703 37.756 38.460 -0.001 0.000 0.982 202 Y HN 0.111 nan 8.280 nan 0.000 0.515 203 R N -0.532 119.848 120.500 -0.199 0.000 2.073 203 R HA -0.213 4.126 4.340 -0.001 0.000 0.234 203 R C 2.504 178.660 176.300 -0.240 0.000 1.134 203 R CA 1.739 57.666 56.100 -0.288 0.000 0.952 203 R CB -0.909 29.325 30.300 -0.110 0.000 0.850 203 R HN 0.514 nan 8.270 nan 0.000 0.433 204 F N 0.589 120.328 119.950 -0.352 0.000 2.069 204 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 204 F C 1.999 177.516 175.800 -0.472 0.000 1.113 204 F CA 1.378 59.146 58.000 -0.387 0.000 1.214 204 F CB -0.098 38.648 39.000 -0.423 0.000 0.978 204 F HN -0.156 nan 8.300 nan 0.000 0.474 205 V N 0.005 119.491 119.914 -0.713 0.000 2.515 205 V HA -0.280 3.839 4.120 -0.001 0.000 0.250 205 V C 2.190 177.997 176.094 -0.479 0.000 1.058 205 V CA 2.249 64.112 62.300 -0.727 0.000 1.064 205 V CB -0.874 30.554 31.823 -0.659 0.000 0.675 205 V HN 0.464 nan 8.190 nan 0.000 0.461 206 T N -0.589 113.698 114.554 -0.444 0.000 2.777 206 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 206 T C 1.681 176.219 174.700 -0.270 0.000 1.040 206 T CA 1.522 63.421 62.100 -0.335 0.000 1.141 206 T CB -0.314 68.269 68.868 -0.474 0.000 0.868 206 T HN 0.445 nan 8.240 nan 0.000 0.444 207 D N 1.188 121.308 120.400 -0.465 0.000 2.117 207 D HA -0.005 4.634 4.640 -0.001 0.000 0.197 207 D C 2.167 177.811 176.300 -1.094 0.000 0.987 207 D CA 0.722 54.276 54.000 -0.743 0.000 0.829 207 D CB -0.331 40.073 40.800 -0.660 0.000 0.961 207 D HN 0.311 nan 8.370 nan 0.000 0.460 208 L N 0.513 121.265 121.223 -0.785 0.000 2.079 208 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 208 L C 2.471 179.161 176.870 -0.301 0.000 1.081 208 L CA 1.096 55.600 54.840 -0.560 0.000 0.752 208 L CB -0.356 41.424 42.059 -0.466 0.000 0.896 208 L HN 0.012 nan 8.230 nan 0.000 0.433 209 K N -0.009 120.239 120.400 -0.253 0.000 2.097 209 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 209 K C 2.107 178.654 176.600 -0.089 0.000 1.050 209 K CA 1.300 57.499 56.287 -0.147 0.000 0.938 209 K CB -0.136 32.268 32.500 -0.160 0.000 0.718 209 K HN -0.012 nan 8.250 nan 0.000 0.442 210 F N 0.531 120.328 119.950 -0.255 0.000 2.095 210 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 210 F C 1.841 177.689 175.800 0.079 0.000 1.104 210 F CA 1.663 59.591 58.000 -0.120 0.000 1.232 210 F CB -0.370 38.532 39.000 -0.163 0.000 0.987 210 F HN 0.019 nan 8.300 nan 0.000 0.475 211 F N -0.636 119.419 119.950 0.176 0.000 2.102 211 F HA -0.255 4.272 4.527 0.000 0.000 0.298 211 F C 2.564 178.353 175.800 -0.019 0.000 1.105 211 F CA 0.407 58.464 58.000 0.095 0.000 1.239 211 F CB -0.938 38.110 39.000 0.080 0.000 0.991 211 F HN -0.026 nan 8.300 nan 0.000 0.474 212 A N -0.146 122.766 122.820 0.154 0.000 1.933 212 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 212 A C 1.979 179.606 177.584 0.072 0.000 1.175 212 A CA 1.878 53.943 52.037 0.047 0.000 0.628 212 A CB -0.853 18.195 19.000 0.081 0.000 0.814 212 A HN 0.388 nan 8.150 nan 0.000 0.444 213 Q N -0.170 119.654 119.800 0.041 0.000 2.050 213 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 213 Q C 2.271 178.275 176.000 0.007 0.000 0.980 213 Q CA 1.860 57.670 55.803 0.012 0.000 0.840 213 Q CB -0.327 28.348 28.738 -0.105 0.000 0.898 213 Q HN 0.535 nan 8.270 nan 0.000 0.424 214 R N -0.052 120.454 120.500 0.010 0.000 2.091 214 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 214 R C 2.379 178.592 176.300 -0.146 0.000 1.136 214 R CA 1.501 57.607 56.100 0.010 0.000 0.959 214 R CB -0.758 29.614 30.300 0.121 0.000 0.856 214 R HN 0.484 nan 8.270 nan 0.000 0.437 215 L N -0.172 120.801 121.223 -0.416 0.000 2.012 215 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 215 L C 1.668 178.124 176.870 -0.690 0.000 1.073 215 L CA 1.674 55.917 54.840 -0.994 0.000 0.748 215 L CB -0.210 41.100 42.059 -1.248 0.000 0.891 215 L HN 0.101 nan 8.230 nan 0.000 0.431 216 F N -0.671 119.146 119.950 -0.222 0.000 2.789 216 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 216 F C 1.859 177.619 175.800 -0.067 0.000 1.132 216 F CA 0.063 57.986 58.000 -0.127 0.000 1.404 216 F CB -0.154 38.775 39.000 -0.118 0.000 1.114 216 F HN 0.167 nan 8.300 nan 0.000 0.584 217 N N -0.020 118.713 118.700 0.056 0.000 2.353 217 N HA 0.062 4.801 4.740 -0.001 0.000 0.185 217 N C 1.779 177.329 175.510 0.067 0.000 1.098 217 N CA 0.967 54.053 53.050 0.060 0.000 0.872 217 N CB 0.224 38.736 38.487 0.041 0.000 0.970 217 N HN 0.267 nan 8.380 nan 0.000 0.467 218 G N 0.972 109.801 108.800 0.048 0.000 2.187 218 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.261 218 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.261 218 G C 0.021 175.052 174.900 0.219 0.000 1.000 218 G CA 0.779 45.955 45.100 0.127 0.000 0.718 218 G HN 0.286 nan 8.290 nan 0.000 0.519 219 T N 1.191 115.822 114.554 0.129 0.000 2.752 219 T HA 0.423 4.772 4.350 -0.001 0.000 0.295 219 T C 0.128 174.899 174.700 0.118 0.000 0.923 219 T CA 0.112 62.300 62.100 0.148 0.000 1.112 219 T CB 0.503 69.427 68.868 0.093 0.000 0.884 219 T HN 0.391 nan 8.240 nan 0.000 0.525 220 H N 2.742 121.842 119.070 0.049 0.000 2.473 220 H HA 0.462 5.017 4.556 -0.002 0.000 0.327 220 H C 0.395 175.740 175.328 0.027 0.000 1.105 220 H CA -0.723 55.345 56.048 0.034 0.000 1.280 220 H CB 0.675 30.450 29.762 0.020 0.000 1.450 220 H HN 0.360 nan 8.280 nan 0.000 0.492 225 D N 0.693 121.137 120.400 0.073 0.000 2.549 225 D HA 0.197 4.836 4.640 -0.001 0.000 0.251 225 D C -0.650 175.751 176.300 0.167 0.000 1.153 225 D CA -0.194 53.894 54.000 0.146 0.000 0.861 225 D CB 1.461 42.392 40.800 0.219 0.000 1.207 225 D HN -0.046 nan 8.370 nan 0.000 0.543 226 D N 2.208 122.667 120.400 0.098 0.000 2.378 226 D HA -0.065 4.574 4.640 -0.001 0.000 0.227 226 D C 1.767 178.074 176.300 0.012 0.000 1.012 226 D CA 0.200 54.212 54.000 0.020 0.000 0.905 226 D CB -0.193 40.608 40.800 0.003 0.000 0.895 226 D HN 0.562 nan 8.370 nan 0.000 0.532 227 F N 1.039 120.950 119.950 -0.066 0.000 2.202 227 F HA -0.202 4.324 4.527 -0.002 0.000 0.301 227 F C 1.553 177.305 175.800 -0.080 0.000 1.082 227 F CA 0.824 58.784 58.000 -0.067 0.000 1.313 227 F CB -1.061 37.907 39.000 -0.054 0.000 1.024 227 F HN -0.024 nan 8.300 nan 0.000 0.495 228 L N -1.095 119.429 121.223 -1.165 0.000 2.478 228 L HA 0.147 4.487 4.340 -0.001 0.000 0.223 228 L C 1.790 178.369 176.870 -0.484 0.000 1.140 228 L CA 1.071 55.306 54.840 -1.008 0.000 0.842 228 L CB -1.391 40.087 42.059 -0.967 0.000 0.953 228 L HN 0.330 nan 8.230 nan 0.000 0.452 229 L N -0.277 120.738 121.223 -0.348 0.000 2.316 229 L HA 0.155 4.494 4.340 -0.001 0.000 0.207 229 L C 1.838 178.537 176.870 -0.286 0.000 1.070 229 L CA 1.203 55.885 54.840 -0.264 0.000 0.820 229 L CB -0.526 41.424 42.059 -0.181 0.000 0.992 229 L HN 0.148 nan 8.230 nan 0.000 0.466 230 D N -0.773 119.490 120.400 -0.228 0.000 2.221 230 D HA -0.160 4.479 4.640 -0.001 0.000 0.204 230 D C 1.741 177.916 176.300 -0.208 0.000 0.982 230 D CA 1.668 55.548 54.000 -0.200 0.000 0.857 230 D CB -0.033 40.703 40.800 -0.107 0.000 0.934 230 D HN 0.374 nan 8.370 nan 0.000 0.475 231 T N 0.302 114.724 114.554 -0.220 0.000 2.851 231 T HA -0.058 4.291 4.350 -0.001 0.000 0.262 231 T C 2.067 176.613 174.700 -0.257 0.000 1.043 231 T CA 0.313 62.288 62.100 -0.209 0.000 1.140 231 T CB -0.187 68.558 68.868 -0.205 0.000 0.872 231 T HN -0.010 nan 8.240 nan 0.000 0.446 232 V N 1.441 121.179 119.914 -0.294 0.000 2.759 232 V HA -0.086 4.033 4.120 -0.001 0.000 0.256 232 V C 2.160 178.103 176.094 -0.251 0.000 1.080 232 V CA 1.562 63.669 62.300 -0.323 0.000 1.101 232 V CB -0.470 31.225 31.823 -0.214 0.000 0.698 232 V HN 0.424 nan 8.190 nan 0.000 0.477 233 K N -0.399 119.792 120.400 -0.347 0.000 2.103 233 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 233 K C 2.095 178.619 176.600 -0.127 0.000 1.048 233 K CA 1.685 57.715 56.287 -0.429 0.000 0.930 233 K CB -0.083 32.062 32.500 -0.592 0.000 0.716 233 K HN 0.474 nan 8.250 nan 0.000 0.444 234 E N 0.795 120.927 120.200 -0.113 0.000 2.021 234 E HA -0.078 4.272 4.350 -0.001 0.000 0.189 234 E C 1.945 178.581 176.600 0.060 0.000 0.980 234 E CA 0.954 57.340 56.400 -0.023 0.000 0.803 234 E CB -0.008 29.656 29.700 -0.059 0.000 0.766 234 E HN 0.124 nan 8.360 nan 0.000 0.449 235 K N 0.409 120.779 120.400 -0.050 0.000 2.025 235 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 235 K C 1.128 177.832 176.600 0.174 0.000 1.049 235 K CA 0.862 57.136 56.287 -0.023 0.000 0.933 235 K CB -0.309 32.024 32.500 -0.278 0.000 0.714 235 K HN 0.190 nan 8.250 nan 0.000 0.438 236 Y N 1.773 122.071 120.300 -0.005 0.000 2.883 236 Y HA 0.090 4.639 4.550 -0.001 0.000 0.385 236 Y C 1.402 177.311 175.900 0.015 0.000 1.067 236 Y CA -1.200 56.876 58.100 -0.040 0.000 1.682 236 Y CB -1.393 37.050 38.460 -0.028 0.000 1.606 236 Y HN 0.296 nan 8.280 nan 0.000 0.508 237 H N -1.488 117.711 119.070 0.215 0.000 2.387 237 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 237 H C 1.793 177.265 175.328 0.238 0.000 1.090 237 H CA 1.414 57.586 56.048 0.205 0.000 1.332 237 H CB 0.286 30.129 29.762 0.134 0.000 1.386 237 H HN -0.051 nan 8.280 nan 0.000 0.516 238 R N 0.820 121.235 120.500 -0.142 0.000 2.075 238 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 238 R C 2.619 179.084 176.300 0.275 0.000 1.126 238 R CA 1.172 57.342 56.100 0.116 0.000 0.963 238 R CB -0.935 29.403 30.300 0.062 0.000 0.858 238 R HN 0.555 nan 8.270 nan 0.000 0.435 239 A N -0.042 122.903 122.820 0.209 0.000 1.898 239 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 239 A C 2.101 179.816 177.584 0.217 0.000 1.181 239 A CA 1.116 53.290 52.037 0.228 0.000 0.620 239 A CB -0.798 18.235 19.000 0.054 0.000 0.819 239 A HN 0.420 nan 8.150 nan 0.000 0.442 240 Y N 0.714 121.083 120.300 0.115 0.000 2.333 240 Y HA -0.199 4.350 4.550 -0.002 0.000 0.290 240 Y C 2.269 178.203 175.900 0.056 0.000 1.144 240 Y CA 1.941 60.092 58.100 0.084 0.000 1.228 240 Y CB -0.049 38.466 38.460 0.091 0.000 0.985 240 Y HN 0.475 nan 8.280 nan 0.000 0.542 241 E N -1.164 119.058 120.200 0.036 0.000 2.110 241 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 241 E C 2.291 178.739 176.600 -0.255 0.000 0.988 241 E CA 1.228 57.588 56.400 -0.068 0.000 0.804 241 E CB -0.399 29.351 29.700 0.084 0.000 0.745 241 E HN 0.512 nan 8.360 nan 0.000 0.458 242 C N 0.413 119.513 119.300 -0.333 0.000 2.475 242 C HA -0.063 4.396 4.460 -0.001 0.000 0.279 242 C C 2.803 177.673 174.990 -0.200 0.000 1.322 242 C CA 1.121 59.856 59.018 -0.470 0.000 1.734 242 C CB -0.920 26.601 27.740 -0.365 0.000 2.005 242 C HN 0.430 nan 8.230 nan 0.000 0.495 243 T N 0.759 115.216 114.554 -0.160 0.000 2.720 243 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 243 T C 1.807 176.367 174.700 -0.234 0.000 1.037 243 T CA 1.604 63.619 62.100 -0.143 0.000 1.144 243 T CB -0.231 68.557 68.868 -0.134 0.000 0.864 243 T HN 0.638 nan 8.240 nan 0.000 0.444 244 K N 0.858 121.011 120.400 -0.411 0.000 2.097 244 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 244 K C 2.431 178.949 176.600 -0.136 0.000 1.049 244 K CA 0.993 57.091 56.287 -0.315 0.000 0.933 244 K CB -0.060 32.227 32.500 -0.356 0.000 0.717 244 K HN 0.304 nan 8.250 nan 0.000 0.442 245 K N 0.708 121.040 120.400 -0.115 0.000 2.057 245 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 245 K C 2.144 178.774 176.600 0.050 0.000 1.049 245 K CA 1.158 57.430 56.287 -0.026 0.000 0.931 245 K CB -0.155 32.322 32.500 -0.038 0.000 0.714 245 K HN 0.137 nan 8.250 nan 0.000 0.440 246 I N 1.312 121.908 120.570 0.044 0.000 2.252 246 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 246 I C 2.893 179.093 176.117 0.138 0.000 1.102 246 I CA 1.148 62.531 61.300 0.139 0.000 1.385 246 I CB -0.261 37.822 38.000 0.139 0.000 1.064 246 I HN 0.260 nan 8.210 nan 0.000 0.414 247 Q N 0.627 120.449 119.800 0.036 0.000 2.061 247 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 247 Q C 2.114 178.126 176.000 0.020 0.000 0.984 247 Q CA 2.497 58.299 55.803 -0.000 0.000 0.846 247 Q CB -0.056 28.647 28.738 -0.058 0.000 0.902 247 Q HN 0.429 nan 8.270 nan 0.000 0.421 248 T N 0.120 114.691 114.554 0.029 0.000 2.777 248 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 248 T C 1.354 176.095 174.700 0.068 0.000 1.040 248 T CA 1.328 63.448 62.100 0.033 0.000 1.141 248 T CB -0.517 68.370 68.868 0.031 0.000 0.868 248 T HN 0.451 nan 8.240 nan 0.000 0.444 249 Y N 1.923 122.237 120.300 0.023 0.000 2.145 249 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 249 Y C 2.023 177.973 175.900 0.084 0.000 1.145 249 Y CA 0.961 59.088 58.100 0.045 0.000 1.148 249 Y CB -0.449 38.051 38.460 0.067 0.000 0.981 249 Y HN 0.068 nan 8.280 nan 0.000 0.507 250 I N 0.802 121.372 120.570 -0.000 0.000 2.286 250 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 250 I C 2.428 178.543 176.117 -0.004 0.000 1.115 250 I CA 1.914 63.227 61.300 0.022 0.000 1.392 250 I CB -1.373 36.717 38.000 0.151 0.000 1.065 250 I HN 0.442 nan 8.210 nan 0.000 0.418 251 E N 1.178 121.361 120.200 -0.028 0.000 2.072 251 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 251 E C 2.370 178.927 176.600 -0.072 0.000 0.985 251 E CA 1.117 57.494 56.400 -0.039 0.000 0.801 251 E CB 0.073 29.746 29.700 -0.046 0.000 0.750 251 E HN 0.372 nan 8.360 nan 0.000 0.452 252 R N -0.151 120.283 120.500 -0.111 0.000 2.093 252 R HA -0.076 4.263 4.340 -0.001 0.000 0.224 252 R C 2.275 178.439 176.300 -0.226 0.000 1.101 252 R CA 1.384 57.406 56.100 -0.130 0.000 0.979 252 R CB -0.086 30.159 30.300 -0.091 0.000 0.877 252 R HN 0.119 nan 8.270 nan 0.000 0.441 253 E N -0.232 119.719 120.200 -0.416 0.000 2.122 253 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 253 E C 0.488 176.647 176.600 -0.735 0.000 0.977 253 E CA 1.186 57.192 56.400 -0.658 0.000 0.820 253 E CB 0.201 29.224 29.700 -1.128 0.000 0.770 253 E HN 0.372 nan 8.360 nan 0.000 0.462 254 Y N 0.221 120.395 120.300 -0.210 0.000 2.557 254 Y HA 0.336 4.885 4.550 -0.001 0.000 0.247 254 Y C -0.296 175.554 175.900 -0.084 0.000 1.164 254 Y CA -0.039 57.972 58.100 -0.148 0.000 1.218 254 Y CB 0.516 38.850 38.460 -0.211 0.000 1.210 254 Y HN -0.077 nan 8.280 nan 0.000 0.529 255 E N 0.185 120.398 120.200 0.023 0.000 2.440 255 E HA -0.307 4.043 4.350 -0.001 0.000 0.246 255 E C -0.579 176.067 176.600 0.076 0.000 1.165 255 E CA 0.627 57.043 56.400 0.027 0.000 0.726 255 E CB -1.738 27.976 29.700 0.024 0.000 1.271 255 E HN 0.530 nan 8.360 nan 0.000 0.397 256 H N 0.378 119.421 119.070 -0.046 0.000 2.529 256 H HA 0.406 4.962 4.556 -0.001 0.000 0.348 256 H C -0.752 174.519 175.328 -0.095 0.000 1.079 256 H CA -0.718 55.276 56.048 -0.091 0.000 1.198 256 H CB 0.950 30.635 29.762 -0.128 0.000 1.521 256 H HN -0.066 nan 8.280 nan 0.000 0.514 257 K N 5.594 125.640 120.400 -0.590 0.000 2.263 257 K HA 0.300 4.619 4.320 -0.001 0.000 0.272 257 K C -0.452 175.805 176.600 -0.572 0.000 1.033 257 K CA -0.607 55.422 56.287 -0.431 0.000 0.884 257 K CB 1.561 33.905 32.500 -0.260 0.000 1.107 257 K HN 0.453 nan 8.250 nan 0.000 0.460 258 L N 2.500 123.497 121.223 -0.377 0.000 2.439 258 L HA 0.109 4.449 4.340 -0.001 0.000 0.269 258 L C 1.219 177.930 176.870 -0.264 0.000 1.179 258 L CA -0.163 54.477 54.840 -0.333 0.000 0.828 258 L CB 0.454 42.339 42.059 -0.290 0.000 1.106 258 L HN 0.741 nan 8.230 nan 0.000 0.467 259 T N -1.776 112.634 114.554 -0.241 0.000 2.788 259 T HA 0.060 4.409 4.350 -0.001 0.000 0.280 259 T C 1.165 175.760 174.700 -0.176 0.000 0.984 259 T CA -0.189 61.807 62.100 -0.173 0.000 0.972 259 T CB 1.482 70.275 68.868 -0.126 0.000 1.039 259 T HN 0.577 nan 8.240 nan 0.000 0.530 260 S N 0.136 115.753 115.700 -0.137 0.000 2.370 260 S HA -0.154 4.315 4.470 -0.001 0.000 0.226 260 S C 1.519 175.975 174.600 -0.240 0.000 1.033 260 S CA 1.760 59.873 58.200 -0.145 0.000 1.011 260 S CB -1.013 62.127 63.200 -0.099 0.000 0.852 260 S HN 0.763 nan 8.310 nan 0.000 0.457 261 D N 1.057 121.295 120.400 -0.270 0.000 2.097 261 D HA -0.077 4.562 4.640 -0.001 0.000 0.195 261 D C 2.103 177.995 176.300 -0.679 0.000 0.989 261 D CA 1.299 54.997 54.000 -0.503 0.000 0.827 261 D CB -0.467 40.156 40.800 -0.295 0.000 0.966 261 D HN 0.615 nan 8.370 nan 0.000 0.456 262 E N 0.107 120.096 120.200 -0.352 0.000 2.077 262 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 262 E C 2.332 178.742 176.600 -0.316 0.000 0.989 262 E CA 0.476 56.663 56.400 -0.356 0.000 0.800 262 E CB -0.112 29.182 29.700 -0.677 0.000 0.746 262 E HN 0.270 nan 8.360 nan 0.000 0.452 263 L N 0.550 121.615 121.223 -0.263 0.000 2.141 263 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 263 L C 2.503 179.345 176.870 -0.047 0.000 1.094 263 L CA 0.348 55.121 54.840 -0.112 0.000 0.763 263 L CB -0.318 41.710 42.059 -0.053 0.000 0.908 263 L HN 0.186 nan 8.230 nan 0.000 0.437 264 L N -0.825 120.286 121.223 -0.187 0.000 2.005 264 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 264 L C 2.429 179.289 176.870 -0.015 0.000 1.072 264 L CA 1.820 56.557 54.840 -0.172 0.000 0.744 264 L CB -0.718 41.124 42.059 -0.362 0.000 0.895 264 L HN 0.133 nan 8.230 nan 0.000 0.433 265 Y N -1.403 118.943 120.300 0.077 0.000 2.181 265 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 265 Y C 2.441 178.446 175.900 0.176 0.000 1.146 265 Y CA 0.735 58.907 58.100 0.120 0.000 1.164 265 Y CB -0.331 38.237 38.460 0.180 0.000 0.982 265 Y HN 0.296 nan 8.280 nan 0.000 0.515 266 L N 0.098 121.557 121.223 0.394 0.000 2.046 266 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 266 L C 2.175 179.157 176.870 0.186 0.000 1.077 266 L CA 2.097 57.153 54.840 0.359 0.000 0.747 266 L CB -1.083 41.171 42.059 0.324 0.000 0.896 266 L HN 0.101 nan 8.230 nan 0.000 0.432 267 T N -0.094 114.560 114.554 0.168 0.000 2.708 267 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 267 T C 1.998 176.768 174.700 0.116 0.000 1.037 267 T CA 1.981 64.180 62.100 0.165 0.000 1.146 267 T CB -0.315 68.700 68.868 0.245 0.000 0.865 267 T HN 0.320 nan 8.240 nan 0.000 0.435 268 I N 1.306 121.961 120.570 0.143 0.000 2.226 268 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 268 I C 2.341 178.412 176.117 -0.077 0.000 1.100 268 I CA 1.157 62.519 61.300 0.104 0.000 1.374 268 I CB -0.401 37.691 38.000 0.153 0.000 1.057 268 I HN 0.127 nan 8.210 nan 0.000 0.413 269 D N 1.102 121.466 120.400 -0.060 0.000 2.104 269 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 269 D C 2.248 178.251 176.300 -0.495 0.000 0.994 269 D CA 1.453 55.320 54.000 -0.221 0.000 0.830 269 D CB -0.238 40.501 40.800 -0.101 0.000 0.959 269 D HN 0.337 nan 8.370 nan 0.000 0.452 270 I N 0.635 120.939 120.570 -0.443 0.000 2.179 270 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 270 I C 2.414 178.255 176.117 -0.461 0.000 1.088 270 I CA 1.013 62.022 61.300 -0.485 0.000 1.357 270 I CB -0.146 37.727 38.000 -0.212 0.000 1.051 270 I HN -0.068 nan 8.210 nan 0.000 0.409 271 E N 1.318 121.273 120.200 -0.408 0.000 2.085 271 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 271 E C 2.287 178.577 176.600 -0.517 0.000 0.994 271 E CA 1.499 57.575 56.400 -0.541 0.000 0.801 271 E CB -0.029 29.135 29.700 -0.894 0.000 0.743 271 E HN 0.178 nan 8.360 nan 0.000 0.453 272 R N -0.145 120.062 120.500 -0.489 0.000 2.092 272 R HA -0.016 4.323 4.340 -0.001 0.000 0.231 272 R C 2.397 178.445 176.300 -0.420 0.000 1.119 272 R CA 1.253 57.016 56.100 -0.561 0.000 0.970 272 R CB -0.760 29.120 30.300 -0.700 0.000 0.864 272 R HN 0.222 nan 8.270 nan 0.000 0.440 273 V N 0.463 120.172 119.914 -0.341 0.000 2.591 273 V HA -0.099 4.021 4.120 -0.001 0.000 0.249 273 V C 2.402 178.416 176.094 -0.133 0.000 1.053 273 V CA 0.982 63.175 62.300 -0.177 0.000 1.068 273 V CB -0.108 31.560 31.823 -0.257 0.000 0.689 273 V HN -0.010 nan 8.190 nan 0.000 0.462 274 V N -0.633 119.106 119.914 -0.291 0.000 2.446 274 V HA -0.049 4.070 4.120 -0.001 0.000 0.244 274 V C 1.471 177.420 176.094 -0.242 0.000 1.039 274 V CA 1.195 63.298 62.300 -0.329 0.000 1.045 274 V CB -0.242 31.130 31.823 -0.752 0.000 0.681 274 V HN 0.420 nan 8.190 nan 0.000 0.459 275 K N 0.000 120.242 120.400 -0.264 0.000 2.780 275 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 275 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 275 K CB 0.000 32.359 32.500 -0.235 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543