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 1k07_1_B DATA FIRST_RESID 36 DATA SEQUENCE YPMPNPFPPF XRIAGNLYYV GTXXXXXXXX DDLASYLIVT PXRGNILINS DATA SEQUENCE DLXEANVPMI KASIKKLGFK FSDTKILLIS HAHFDHAAGS ELIKQQTKAK DATA SEQUENCE YMVMDEDVSV ILSGGKSDFH YANXDSSTYF TQSTVDKVLH DGERVELGGT DATA SEQUENCE VLTAHLTXPG HTRGCTTWTM KLKDHGKQYQ AVIIGSIGVN PGYKLVDNIT DATA SEQUENCE YPKIAEDYKH SIKVLESXMR cDIFLGSHAG MFDLKNKYVL LSKGQNNPFV DATA SEQUENCE DPTGcKNYIE QKANDFYTEL KKQETG 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.953 175.900 0.089 0.000 1.272 36 Y CA 0.000 58.184 58.100 0.139 0.000 1.940 36 Y CB 0.000 38.645 38.460 0.309 0.000 1.050 37 P HA 0.172 nan 4.420 nan 0.000 0.271 37 P C -0.375 176.949 177.300 0.040 0.000 1.226 37 P CA -0.299 62.709 63.100 -0.153 0.000 0.765 37 P CB 0.696 32.261 31.700 -0.224 0.000 0.835 38 M N 5.245 124.897 119.600 0.087 0.000 2.327 38 M HA 0.153 4.633 4.480 -0.000 0.000 0.353 38 M C -2.145 174.216 176.300 0.101 0.000 1.539 38 M CA -2.396 52.974 55.300 0.117 0.000 1.039 38 M CB -0.862 31.781 32.600 0.072 0.000 1.967 38 M HN 0.245 nan 8.290 nan 0.000 0.459 39 P HA 0.213 nan 4.420 nan 0.000 0.272 39 P C -0.785 176.562 177.300 0.077 0.000 1.230 39 P CA -0.238 62.928 63.100 0.110 0.000 0.788 39 P CB 0.581 32.345 31.700 0.108 0.000 0.949 40 N N 1.172 119.922 118.700 0.082 0.000 2.443 40 N HA 0.396 5.136 4.740 -0.000 0.000 0.293 40 N C -2.553 173.012 175.510 0.091 0.000 1.159 40 N CA -1.675 51.417 53.050 0.070 0.000 0.904 40 N CB 0.313 38.839 38.487 0.064 0.000 1.214 40 N HN 0.189 nan 8.380 nan 0.000 0.513 41 P HA 0.174 nan 4.420 nan 0.000 0.269 41 P C -1.037 176.338 177.300 0.126 0.000 1.215 41 P CA 0.182 63.325 63.100 0.071 0.000 0.780 41 P CB 0.437 32.147 31.700 0.016 0.000 0.898 42 F N 2.204 122.158 119.950 0.007 0.000 2.578 42 F HA 0.489 5.016 4.527 -0.000 0.000 0.311 42 F C -2.380 173.425 175.800 0.008 0.000 1.094 42 F CA -2.575 55.427 58.000 0.003 0.000 0.923 42 F CB 1.895 40.955 39.000 0.101 0.000 1.230 42 F HN 0.207 nan 8.300 nan 0.000 0.450 43 P HA 0.203 nan 4.420 nan 0.000 0.271 43 P C -2.851 174.615 177.300 0.276 0.000 1.226 43 P CA -1.059 61.971 63.100 -0.117 0.000 0.765 43 P CB 0.555 32.084 31.700 -0.286 0.000 0.835 44 P HA 0.247 nan 4.420 nan 0.000 0.274 44 P C -0.718 176.903 177.300 0.536 0.000 1.237 44 P CA 0.145 63.462 63.100 0.362 0.000 0.793 44 P CB 0.539 32.335 31.700 0.160 0.000 0.977 48 I N 1.875 122.294 120.570 -0.251 0.000 2.296 48 I HA 0.290 4.460 4.170 -0.000 0.000 0.242 48 I C 0.671 176.756 176.117 -0.053 0.000 1.087 48 I CA 1.054 62.267 61.300 -0.146 0.000 1.393 48 I CB 0.211 38.049 38.000 -0.269 0.000 1.093 48 I HN 0.653 nan 8.210 nan 0.000 0.421 49 A N -0.532 122.206 122.820 -0.137 0.000 2.590 49 A HA 0.533 4.853 4.320 -0.000 0.000 0.296 49 A C 0.162 177.673 177.584 -0.122 0.000 1.050 49 A CA -0.145 51.842 52.037 -0.083 0.000 0.697 49 A CB 0.034 19.016 19.000 -0.031 0.000 1.277 49 A HN 0.531 nan 8.150 nan 0.000 0.411 50 G N 1.952 110.700 108.800 -0.086 0.000 2.651 50 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.315 50 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.315 50 G C 0.452 175.276 174.900 -0.126 0.000 1.258 50 G CA 1.133 46.192 45.100 -0.068 0.000 1.002 50 G HN 2.284 nan 8.290 nan 0.000 0.551 51 N N 0.476 119.131 118.700 -0.075 0.000 2.321 51 N HA 0.387 5.126 4.740 -0.000 0.000 0.242 51 N C 0.064 175.563 175.510 -0.020 0.000 1.141 51 N CA 0.136 53.179 53.050 -0.013 0.000 0.864 51 N CB 0.615 39.132 38.487 0.051 0.000 1.100 51 N HN 0.707 nan 8.380 nan 0.000 0.510 52 L N 0.942 122.058 121.223 -0.178 0.000 2.296 52 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 52 L C -1.538 175.179 176.870 -0.256 0.000 1.023 52 L CA -0.804 53.974 54.840 -0.103 0.000 0.812 52 L CB 0.558 42.559 42.059 -0.098 0.000 1.223 52 L HN 0.001 nan 8.230 nan 0.000 0.421 53 Y N 3.688 123.945 120.300 -0.071 0.000 2.524 53 Y HA 0.409 4.959 4.550 -0.000 0.000 0.344 53 Y C -1.031 174.753 175.900 -0.194 0.000 1.012 53 Y CA -0.537 57.489 58.100 -0.124 0.000 1.068 53 Y CB 1.515 39.949 38.460 -0.043 0.000 1.249 53 Y HN 0.516 nan 8.280 nan 0.000 0.468 54 Y N 2.142 122.182 120.300 -0.433 0.000 2.326 54 Y HA 0.472 5.021 4.550 -0.000 0.000 0.337 54 Y C 0.254 175.965 175.900 -0.316 0.000 1.023 54 Y CA -0.901 56.854 58.100 -0.574 0.000 1.143 54 Y CB 0.970 38.777 38.460 -1.088 0.000 1.183 54 Y HN 0.375 nan 8.280 nan 0.000 0.485 55 V N 3.441 122.873 119.914 -0.802 0.000 3.017 55 V HA 0.606 4.725 4.120 -0.000 0.000 0.354 55 V C 0.586 176.306 176.094 -0.624 0.000 1.389 55 V CA 0.253 62.268 62.300 -0.474 0.000 1.163 55 V CB -0.216 31.457 31.823 -0.250 0.000 1.178 55 V HN 0.858 nan 8.190 nan 0.000 0.547 56 G N 1.194 109.244 108.800 -1.249 0.000 2.543 56 G HA2 0.613 4.573 3.960 -0.000 0.000 0.267 56 G HA3 0.613 4.573 3.960 -0.000 0.000 0.267 56 G C 0.105 174.891 174.900 -0.190 0.000 1.406 56 G CA 0.292 44.914 45.100 -0.796 0.000 1.048 56 G HN 0.681 nan 8.290 nan 0.000 0.548 67 D N 0.374 120.814 120.400 0.068 0.000 2.957 67 D HA 0.215 4.855 4.640 -0.000 0.000 0.175 67 D C -0.117 176.246 176.300 0.105 0.000 1.502 67 D CA 0.166 54.239 54.000 0.121 0.000 1.524 67 D CB -0.034 40.885 40.800 0.198 0.000 1.300 67 D HN 0.060 nan 8.370 nan 0.000 0.241 68 L N 1.860 123.108 121.223 0.042 0.000 2.477 68 L HA 0.471 4.810 4.340 -0.000 0.000 0.272 68 L C 0.274 177.097 176.870 -0.079 0.000 1.157 68 L CA -0.430 54.339 54.840 -0.120 0.000 0.889 68 L CB 0.732 42.678 42.059 -0.188 0.000 1.158 68 L HN 0.197 nan 8.230 nan 0.000 0.473 69 A N 3.595 126.386 122.820 -0.048 0.000 2.290 69 A HA 0.708 5.028 4.320 -0.000 0.000 0.310 69 A C -0.103 177.265 177.584 -0.360 0.000 1.202 69 A CA -0.310 51.676 52.037 -0.085 0.000 0.837 69 A CB 0.862 20.021 19.000 0.264 0.000 1.139 69 A HN 0.653 nan 8.150 nan 0.000 0.509 70 S N 0.364 115.562 115.700 -0.837 0.000 2.548 70 S HA 0.735 5.205 4.470 -0.000 0.000 0.286 70 S C -1.507 172.447 174.600 -1.075 0.000 1.098 70 S CA -0.267 57.521 58.200 -0.687 0.000 0.930 70 S CB 1.018 63.957 63.200 -0.435 0.000 1.070 70 S HN 0.539 nan 8.310 nan 0.000 0.480 71 Y N 0.896 121.038 120.300 -0.263 0.000 2.462 71 Y HA 0.693 5.243 4.550 -0.000 0.000 0.346 71 Y C -0.662 175.127 175.900 -0.184 0.000 0.976 71 Y CA -0.989 56.978 58.100 -0.222 0.000 1.044 71 Y CB 1.350 39.706 38.460 -0.174 0.000 1.230 71 Y HN 0.492 nan 8.280 nan 0.000 0.455 72 L N 3.936 125.161 121.223 0.002 0.000 2.333 72 L HA 0.679 5.019 4.340 -0.000 0.000 0.280 72 L C -1.602 175.268 176.870 -0.001 0.000 1.004 72 L CA -0.521 54.290 54.840 -0.049 0.000 0.820 72 L CB 0.897 42.894 42.059 -0.103 0.000 1.247 72 L HN 0.510 nan 8.230 nan 0.000 0.416 73 I N 5.751 126.276 120.570 -0.075 0.000 2.362 73 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 73 I C -0.533 175.500 176.117 -0.140 0.000 0.994 73 I CA -0.339 60.924 61.300 -0.061 0.000 1.158 73 I CB 1.812 39.759 38.000 -0.089 0.000 1.315 73 I HN 0.208 nan 8.210 nan 0.000 0.451 74 V N 5.669 125.496 119.914 -0.146 0.000 2.370 74 V HA 0.666 4.786 4.120 -0.000 0.000 0.279 74 V C 0.309 176.317 176.094 -0.143 0.000 1.029 74 V CA -0.359 61.764 62.300 -0.295 0.000 0.870 74 V CB 1.432 32.876 31.823 -0.632 0.000 0.984 74 V HN 0.878 nan 8.190 nan 0.000 0.451 75 T N 3.784 118.259 114.554 -0.132 0.000 2.887 75 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 75 T C -2.893 171.775 174.700 -0.054 0.000 1.087 75 T CA -2.260 59.799 62.100 -0.069 0.000 1.009 75 T CB 2.492 71.326 68.868 -0.058 0.000 1.203 75 T HN 0.344 nan 8.240 nan 0.000 0.518 79 G N 1.095 109.858 108.800 -0.062 0.000 2.353 79 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.615 79 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.615 79 G C -1.580 173.250 174.900 -0.117 0.000 1.280 79 G CA -0.916 44.135 45.100 -0.082 0.000 1.000 79 G HN 0.018 nan 8.290 nan 0.000 0.516 80 N N -0.847 117.771 118.700 -0.137 0.000 2.362 80 N HA 0.743 5.483 4.740 -0.000 0.000 0.299 80 N C -0.523 174.898 175.510 -0.149 0.000 1.170 80 N CA -0.544 52.404 53.050 -0.170 0.000 0.825 80 N CB 1.873 40.230 38.487 -0.217 0.000 1.299 80 N HN 0.602 nan 8.380 nan 0.000 0.502 81 I N 1.241 121.718 120.570 -0.154 0.000 2.404 81 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 81 I C -0.710 175.314 176.117 -0.155 0.000 0.992 81 I CA -0.922 60.283 61.300 -0.158 0.000 1.149 81 I CB 1.725 39.616 38.000 -0.183 0.000 1.315 81 I HN 0.180 nan 8.210 nan 0.000 0.446 82 L N 8.194 129.328 121.223 -0.149 0.000 2.322 82 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 82 L C -0.891 175.895 176.870 -0.140 0.000 1.014 82 L CA -0.109 54.656 54.840 -0.124 0.000 0.815 82 L CB 1.264 43.264 42.059 -0.097 0.000 1.247 82 L HN 0.398 nan 8.230 nan 0.000 0.421 83 I N 5.734 126.237 120.570 -0.112 0.000 2.389 83 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 83 I C -0.836 175.264 176.117 -0.029 0.000 0.999 83 I CA -0.832 60.407 61.300 -0.101 0.000 1.129 83 I CB 1.124 39.052 38.000 -0.120 0.000 1.288 83 I HN 0.679 nan 8.210 nan 0.000 0.444 84 N N 3.539 122.226 118.700 -0.021 0.000 4.073 84 N HA -0.141 4.599 4.740 -0.000 0.000 0.298 84 N C 0.468 175.932 175.510 -0.077 0.000 2.176 84 N CA 0.803 53.839 53.050 -0.023 0.000 2.735 84 N CB -0.197 38.289 38.487 -0.001 0.000 0.403 84 N HN 0.856 nan 8.380 nan 0.000 0.602 85 S N -0.114 115.537 115.700 -0.081 0.000 2.524 85 S HA 0.073 4.542 4.470 -0.000 0.000 0.216 85 S C 0.524 175.058 174.600 -0.111 0.000 0.987 85 S CA 0.712 58.853 58.200 -0.097 0.000 0.909 85 S CB 0.452 63.584 63.200 -0.114 0.000 0.781 85 S HN 0.631 nan 8.310 nan 0.000 0.521 86 D N 0.965 121.277 120.400 -0.148 0.000 3.301 86 D HA -0.188 4.452 4.640 -0.000 0.000 0.217 86 D C 0.190 176.390 176.300 -0.168 0.000 1.548 86 D CA 1.229 55.109 54.000 -0.200 0.000 1.118 86 D CB -1.137 39.563 40.800 -0.166 0.000 0.684 86 D HN 0.362 nan 8.370 nan 0.000 0.821 90 A N 1.178 124.004 122.820 0.010 0.000 2.125 90 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 90 A C 1.451 179.026 177.584 -0.015 0.000 1.156 90 A CA 1.590 53.629 52.037 0.003 0.000 0.671 90 A CB -0.675 18.337 19.000 0.019 0.000 0.794 90 A HN 0.269 nan 8.150 nan 0.000 0.459 91 N N -0.843 117.841 118.700 -0.026 0.000 2.353 91 N HA 0.087 4.827 4.740 -0.000 0.000 0.185 91 N C 1.170 176.636 175.510 -0.072 0.000 1.098 91 N CA 0.438 53.458 53.050 -0.049 0.000 0.872 91 N CB 0.286 38.736 38.487 -0.062 0.000 0.970 91 N HN 0.221 nan 8.380 nan 0.000 0.467 92 V N 1.873 121.752 119.914 -0.059 0.000 2.295 92 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 92 V C -0.781 175.224 176.094 -0.148 0.000 1.049 92 V CA 1.786 64.046 62.300 -0.067 0.000 1.024 92 V CB -1.113 30.704 31.823 -0.010 0.000 0.648 92 V HN 0.215 nan 8.190 nan 0.000 0.447 93 P HA -0.094 nan 4.420 nan 0.000 0.221 93 P C 1.812 179.001 177.300 -0.185 0.000 1.150 93 P CA 1.405 64.400 63.100 -0.176 0.000 0.800 93 P CB -0.076 31.561 31.700 -0.106 0.000 0.787 94 M N -1.712 117.807 119.600 -0.134 0.000 2.156 94 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 94 M C 2.032 178.243 176.300 -0.149 0.000 1.067 94 M CA 1.643 56.875 55.300 -0.114 0.000 1.131 94 M CB -0.700 31.858 32.600 -0.070 0.000 1.368 94 M HN -0.126 nan 8.290 nan 0.000 0.416 95 I N 0.161 120.627 120.570 -0.173 0.000 2.226 95 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 95 I C 2.565 178.523 176.117 -0.266 0.000 1.100 95 I CA 1.293 62.483 61.300 -0.182 0.000 1.374 95 I CB -0.424 37.497 38.000 -0.132 0.000 1.057 95 I HN 0.290 nan 8.210 nan 0.000 0.413 96 K N 1.437 121.531 120.400 -0.510 0.000 2.032 96 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 96 K C 2.194 178.560 176.600 -0.390 0.000 1.048 96 K CA 1.693 57.473 56.287 -0.845 0.000 0.927 96 K CB -0.160 31.625 32.500 -1.193 0.000 0.712 96 K HN 0.289 nan 8.250 nan 0.000 0.441 97 A N 0.437 123.096 122.820 -0.268 0.000 1.933 97 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 97 A C 2.169 179.689 177.584 -0.107 0.000 1.175 97 A CA 1.991 53.934 52.037 -0.158 0.000 0.628 97 A CB -0.572 18.357 19.000 -0.119 0.000 0.814 97 A HN 0.379 nan 8.150 nan 0.000 0.444 98 S N -0.255 115.383 115.700 -0.102 0.000 2.368 98 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 98 S C 1.804 176.383 174.600 -0.035 0.000 1.029 98 S CA 1.366 59.533 58.200 -0.054 0.000 0.988 98 S CB -0.452 62.711 63.200 -0.062 0.000 0.838 98 S HN 0.546 nan 8.310 nan 0.000 0.462 99 I N 1.392 121.938 120.570 -0.040 0.000 2.179 99 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 99 I C 2.325 178.460 176.117 0.030 0.000 1.088 99 I CA 1.300 62.626 61.300 0.043 0.000 1.357 99 I CB -0.240 37.815 38.000 0.091 0.000 1.051 99 I HN 0.222 nan 8.210 nan 0.000 0.409 100 K N 0.462 120.846 120.400 -0.026 0.000 2.097 100 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 100 K C 2.111 178.660 176.600 -0.085 0.000 1.050 100 K CA 1.037 57.296 56.287 -0.047 0.000 0.938 100 K CB -0.114 32.354 32.500 -0.054 0.000 0.718 100 K HN 0.001 nan 8.250 nan 0.000 0.442 101 K N 1.706 122.063 120.400 -0.071 0.000 2.097 101 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 101 K C 1.580 178.119 176.600 -0.102 0.000 1.049 101 K CA 1.221 57.469 56.287 -0.065 0.000 0.933 101 K CB -0.190 32.293 32.500 -0.028 0.000 0.717 101 K HN 0.071 nan 8.250 nan 0.000 0.442 102 L N -0.971 120.168 121.223 -0.139 0.000 2.551 102 L HA 0.103 4.443 4.340 -0.000 0.000 0.228 102 L C 1.175 177.651 176.870 -0.657 0.000 1.153 102 L CA 0.638 55.309 54.840 -0.281 0.000 0.851 102 L CB -0.240 41.699 42.059 -0.201 0.000 0.959 102 L HN 0.612 nan 8.230 nan 0.000 0.451 103 G N -1.130 107.371 108.800 -0.499 0.000 2.159 103 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 103 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 103 G C 0.038 174.615 174.900 -0.539 0.000 0.986 103 G CA -0.461 44.337 45.100 -0.504 0.000 0.651 103 G HN 0.116 nan 8.290 nan 0.000 0.523 104 F N 0.474 120.368 119.950 -0.092 0.000 2.410 104 F HA 0.714 5.241 4.527 -0.000 0.000 0.324 104 F C 0.930 176.708 175.800 -0.037 0.000 1.093 104 F CA -1.029 56.919 58.000 -0.086 0.000 1.028 104 F CB 0.911 39.824 39.000 -0.144 0.000 1.309 104 F HN -0.157 nan 8.300 nan 0.000 0.499 105 K N 0.796 121.317 120.400 0.203 0.000 2.235 105 K HA 0.202 4.522 4.320 -0.000 0.000 0.266 105 K C 0.296 176.996 176.600 0.167 0.000 0.980 105 K CA -0.554 55.815 56.287 0.136 0.000 0.849 105 K CB 1.297 33.846 32.500 0.082 0.000 1.098 105 K HN 0.467 nan 8.250 nan 0.000 0.445 106 F N 2.575 122.522 119.950 -0.005 0.000 2.161 106 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 106 F C 2.103 177.884 175.800 -0.033 0.000 1.089 106 F CA 1.893 59.877 58.000 -0.026 0.000 1.282 106 F CB -0.225 38.756 39.000 -0.031 0.000 1.010 106 F HN 0.587 nan 8.300 nan 0.000 0.485 107 S N -1.281 114.417 115.700 -0.004 0.000 2.507 107 S HA -0.134 4.335 4.470 -0.000 0.000 0.235 107 S C 1.339 175.872 174.600 -0.112 0.000 0.988 107 S CA 1.135 59.271 58.200 -0.107 0.000 0.944 107 S CB -0.512 62.668 63.200 -0.033 0.000 0.762 107 S HN 0.352 nan 8.310 nan 0.000 0.526 108 D N 1.703 122.058 120.400 -0.075 0.000 2.340 108 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 108 D C -0.232 175.996 176.300 -0.120 0.000 1.039 108 D CA 0.338 54.293 54.000 -0.076 0.000 0.866 108 D CB -0.023 40.752 40.800 -0.040 0.000 0.913 108 D HN 0.341 nan 8.370 nan 0.000 0.523 109 T N 1.743 116.189 114.554 -0.181 0.000 2.750 109 T HA 0.054 4.403 4.350 -0.000 0.000 0.286 109 T C 1.427 176.021 174.700 -0.177 0.000 0.911 109 T CA -0.097 61.882 62.100 -0.201 0.000 1.130 109 T CB 1.147 69.830 68.868 -0.309 0.000 0.873 109 T HN -0.101 nan 8.240 nan 0.000 0.536 110 K N 2.526 122.846 120.400 -0.134 0.000 2.242 110 K HA 0.281 4.601 4.320 -0.000 0.000 0.200 110 K C 0.659 177.205 176.600 -0.090 0.000 1.050 110 K CA 0.677 56.901 56.287 -0.104 0.000 0.981 110 K CB 0.623 33.074 32.500 -0.083 0.000 0.795 110 K HN 0.538 nan 8.250 nan 0.000 0.477 111 I N 1.339 121.849 120.570 -0.099 0.000 2.582 111 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 111 I C -1.360 174.700 176.117 -0.094 0.000 1.066 111 I CA -1.263 59.991 61.300 -0.078 0.000 1.053 111 I CB 2.431 40.381 38.000 -0.082 0.000 1.241 111 I HN -0.198 nan 8.210 nan 0.000 0.421 112 L N 7.330 128.527 121.223 -0.044 0.000 2.333 112 L HA 0.691 5.031 4.340 -0.000 0.000 0.280 112 L C -1.380 175.537 176.870 0.078 0.000 1.004 112 L CA -0.071 54.740 54.840 -0.048 0.000 0.820 112 L CB 1.334 43.307 42.059 -0.143 0.000 1.247 112 L HN 0.471 nan 8.230 nan 0.000 0.416 113 L N 5.379 126.593 121.223 -0.016 0.000 2.279 113 L HA 0.716 5.055 4.340 -0.000 0.000 0.262 113 L C -0.469 176.470 176.870 0.115 0.000 1.019 113 L CA -0.995 53.863 54.840 0.029 0.000 0.823 113 L CB 2.057 43.870 42.059 -0.409 0.000 1.358 113 L HN 0.669 nan 8.230 nan 0.000 0.432 114 I N -3.570 117.160 120.570 0.266 0.000 2.969 114 I HA 0.480 4.650 4.170 -0.000 0.000 0.307 114 I C 0.149 176.484 176.117 0.364 0.000 1.149 114 I CA -0.594 60.850 61.300 0.241 0.000 1.008 114 I CB 2.236 40.371 38.000 0.225 0.000 1.232 114 I HN 0.402 nan 8.210 nan 0.000 0.435 115 S N 0.427 116.237 115.700 0.184 0.000 2.362 115 S HA 0.029 4.498 4.470 -0.000 0.000 0.221 115 S C 0.227 174.925 174.600 0.163 0.000 1.032 115 S CA 1.014 59.314 58.200 0.167 0.000 0.973 115 S CB -0.375 62.790 63.200 -0.058 0.000 0.849 115 S HN 0.892 nan 8.310 nan 0.000 0.465 116 H N -2.653 116.449 119.070 0.053 0.000 3.003 116 H HA 0.555 5.111 4.556 -0.000 0.000 0.327 116 H C -1.418 173.960 175.328 0.084 0.000 1.353 116 H CA -0.835 55.246 56.048 0.055 0.000 1.142 116 H CB 1.045 30.838 29.762 0.051 0.000 1.864 116 H HN 0.005 nan 8.280 nan 0.000 0.529 117 A N 2.361 125.318 122.820 0.228 0.000 3.037 117 A HA 0.248 4.568 4.320 -0.000 0.000 0.272 117 A C -0.659 177.102 177.584 0.295 0.000 1.723 117 A CA -0.025 52.145 52.037 0.222 0.000 1.413 117 A CB -1.460 17.694 19.000 0.256 0.000 1.112 117 A HN 0.663 nan 8.150 nan 0.000 0.606 118 H N -0.649 118.535 119.070 0.191 0.000 2.747 118 H HA 0.356 4.912 4.556 -0.000 0.000 0.371 118 H C 0.803 175.893 175.328 -0.396 0.000 1.161 118 H CA -0.856 55.246 56.048 0.090 0.000 1.167 118 H CB 1.324 31.232 29.762 0.243 0.000 1.732 118 H HN 0.532 nan 8.280 nan 0.000 0.544 119 F N 0.810 120.595 119.950 -0.276 0.000 2.154 119 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 119 F C 1.859 177.371 175.800 -0.479 0.000 1.087 119 F CA 1.292 58.958 58.000 -0.556 0.000 1.274 119 F CB -0.270 38.632 39.000 -0.164 0.000 1.009 119 F HN 0.513 nan 8.300 nan 0.000 0.485 120 D N -0.983 118.484 120.400 -1.553 0.000 2.350 120 D HA -0.204 4.435 4.640 -0.000 0.000 0.216 120 D C 1.305 176.939 176.300 -1.110 0.000 0.968 120 D CA 1.385 54.563 54.000 -1.370 0.000 0.894 120 D CB -0.976 38.787 40.800 -1.729 0.000 0.909 120 D HN 0.528 nan 8.370 nan 0.000 0.520 121 H N -0.549 118.224 119.070 -0.496 0.000 2.885 121 H HA 0.501 5.057 4.556 -0.000 0.000 0.260 121 H C 1.102 176.266 175.328 -0.274 0.000 0.985 121 H CA 0.721 56.545 56.048 -0.374 0.000 1.210 121 H CB 0.988 30.491 29.762 -0.431 0.000 1.466 121 H HN 0.313 nan 8.280 nan 0.000 0.493 122 A N 0.391 123.045 122.820 -0.276 0.000 2.551 122 A HA 0.518 4.838 4.320 -0.000 0.000 0.252 122 A C 2.090 179.522 177.584 -0.255 0.000 1.199 122 A CA 0.589 52.503 52.037 -0.205 0.000 0.972 122 A CB 0.086 19.013 19.000 -0.123 0.000 1.153 122 A HN 0.218 nan 8.150 nan 0.000 0.559 123 A N 0.124 122.752 122.820 -0.319 0.000 1.940 123 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 123 A C 2.038 179.647 177.584 0.042 0.000 1.176 123 A CA 1.824 53.816 52.037 -0.075 0.000 0.631 123 A CB -0.879 18.138 19.000 0.028 0.000 0.814 123 A HN 0.878 nan 8.150 nan 0.000 0.446 124 G N -1.237 107.546 108.800 -0.029 0.000 3.026 124 G HA2 0.179 4.139 3.960 -0.000 0.000 0.208 124 G HA3 0.179 4.139 3.960 -0.000 0.000 0.208 124 G C 1.324 176.197 174.900 -0.045 0.000 1.169 124 G CA 0.788 45.878 45.100 -0.017 0.000 0.788 124 G HN 0.439 nan 8.290 nan 0.000 0.533 125 S N 0.656 116.309 115.700 -0.079 0.000 2.368 125 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 125 S C 2.176 176.668 174.600 -0.181 0.000 1.030 125 S CA 1.453 59.505 58.200 -0.246 0.000 0.999 125 S CB -0.080 62.827 63.200 -0.489 0.000 0.844 125 S HN 0.491 nan 8.310 nan 0.000 0.459 126 E N 1.716 121.895 120.200 -0.034 0.000 2.077 126 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 126 E C 1.846 178.437 176.600 -0.015 0.000 0.989 126 E CA 1.100 57.498 56.400 -0.004 0.000 0.800 126 E CB -0.524 29.209 29.700 0.055 0.000 0.746 126 E HN 0.478 nan 8.360 nan 0.000 0.452 127 L N 0.026 121.250 121.223 0.002 0.000 2.046 127 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 127 L C 2.548 179.427 176.870 0.015 0.000 1.077 127 L CA 1.163 56.015 54.840 0.019 0.000 0.747 127 L CB -0.403 41.677 42.059 0.034 0.000 0.896 127 L HN 0.218 nan 8.230 nan 0.000 0.432 128 I N -0.348 120.213 120.570 -0.016 0.000 2.226 128 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 128 I C 2.511 178.548 176.117 -0.132 0.000 1.100 128 I CA 1.389 62.662 61.300 -0.044 0.000 1.374 128 I CB -0.309 37.639 38.000 -0.087 0.000 1.057 128 I HN 0.241 nan 8.210 nan 0.000 0.413 129 K N 0.487 120.806 120.400 -0.134 0.000 2.057 129 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 129 K C 2.149 178.703 176.600 -0.077 0.000 1.049 129 K CA 1.349 57.567 56.287 -0.116 0.000 0.931 129 K CB -0.179 32.270 32.500 -0.086 0.000 0.714 129 K HN 0.410 nan 8.250 nan 0.000 0.440 130 Q N 0.598 120.371 119.800 -0.045 0.000 2.084 130 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 130 Q C 1.936 177.919 176.000 -0.028 0.000 0.978 130 Q CA 1.372 57.161 55.803 -0.023 0.000 0.844 130 Q CB 0.079 28.817 28.738 0.000 0.000 0.898 130 Q HN 0.387 nan 8.270 nan 0.000 0.426 131 Q N -0.872 118.912 119.800 -0.027 0.000 2.398 131 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 131 Q C 1.469 177.388 176.000 -0.134 0.000 0.932 131 Q CA 1.463 57.260 55.803 -0.010 0.000 0.916 131 Q CB 0.614 29.440 28.738 0.147 0.000 1.024 131 Q HN 0.418 nan 8.270 nan 0.000 0.504 132 T N -4.413 109.999 114.554 -0.236 0.000 2.993 132 T HA 0.163 4.513 4.350 -0.000 0.000 0.260 132 T C 0.485 175.065 174.700 -0.201 0.000 0.939 132 T CA -0.377 61.531 62.100 -0.321 0.000 0.886 132 T CB 0.544 69.070 68.868 -0.571 0.000 1.209 132 T HN -0.109 nan 8.240 nan 0.000 0.518 133 K N 0.747 121.060 120.400 -0.146 0.000 3.341 133 K HA -0.092 4.228 4.320 -0.000 0.000 0.305 133 K C 0.527 177.067 176.600 -0.100 0.000 1.270 133 K CA 0.832 57.060 56.287 -0.098 0.000 0.897 133 K CB -2.741 29.714 32.500 -0.075 0.000 1.264 133 K HN 0.900 nan 8.250 nan 0.000 0.468 134 A N 1.431 124.167 122.820 -0.140 0.000 2.507 134 A HA 0.184 4.504 4.320 -0.000 0.000 0.235 134 A C 0.378 177.928 177.584 -0.057 0.000 1.070 134 A CA 0.360 52.326 52.037 -0.119 0.000 0.768 134 A CB 0.204 19.104 19.000 -0.165 0.000 1.011 134 A HN 0.218 nan 8.150 nan 0.000 0.502 135 K N 1.140 121.525 120.400 -0.024 0.000 2.276 135 K HA 0.205 4.525 4.320 -0.000 0.000 0.285 135 K C -1.196 175.466 176.600 0.104 0.000 1.062 135 K CA -0.133 56.174 56.287 0.033 0.000 0.918 135 K CB 0.814 33.325 32.500 0.019 0.000 1.055 135 K HN 0.595 nan 8.250 nan 0.000 0.477 136 Y N 4.716 125.005 120.300 -0.018 0.000 2.383 136 Y HA 0.242 4.792 4.550 -0.000 0.000 0.344 136 Y C -0.540 175.369 175.900 0.015 0.000 0.986 136 Y CA -1.019 57.079 58.100 -0.003 0.000 1.175 136 Y CB 0.476 38.943 38.460 0.011 0.000 1.152 136 Y HN 0.487 nan 8.280 nan 0.000 0.511 137 M N 6.776 126.478 119.600 0.170 0.000 2.311 137 M HA 0.597 5.077 4.480 -0.000 0.000 0.325 137 M C -1.346 174.946 176.300 -0.012 0.000 1.061 137 M CA -0.964 54.355 55.300 0.032 0.000 0.957 137 M CB 1.945 34.598 32.600 0.088 0.000 1.646 137 M HN 0.246 nan 8.290 nan 0.000 0.434 138 V N 3.073 122.921 119.914 -0.109 0.000 2.760 138 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 138 V C -0.320 175.710 176.094 -0.107 0.000 1.077 138 V CA -0.869 61.365 62.300 -0.109 0.000 0.910 138 V CB 2.204 33.865 31.823 -0.270 0.000 1.008 138 V HN 0.941 nan 8.190 nan 0.000 0.424 139 M N 3.124 122.672 119.600 -0.087 0.000 2.261 139 M HA 0.055 4.535 4.480 -0.000 0.000 0.350 139 M C 1.224 177.422 176.300 -0.170 0.000 1.343 139 M CA 0.530 55.733 55.300 -0.161 0.000 1.003 139 M CB -0.171 32.345 32.600 -0.141 0.000 1.848 139 M HN 0.813 nan 8.290 nan 0.000 0.456 140 D N 2.987 123.234 120.400 -0.254 0.000 2.192 140 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 140 D C 1.030 177.265 176.300 -0.108 0.000 1.007 140 D CA 2.408 56.292 54.000 -0.193 0.000 0.859 140 D CB 0.167 40.846 40.800 -0.202 0.000 0.936 140 D HN 0.852 nan 8.370 nan 0.000 0.447 141 E N -0.264 119.876 120.200 -0.100 0.000 2.265 141 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 141 E C 1.201 177.759 176.600 -0.071 0.000 0.996 141 E CA 1.026 57.374 56.400 -0.088 0.000 0.832 141 E CB -0.026 29.613 29.700 -0.102 0.000 0.756 141 E HN 0.334 nan 8.360 nan 0.000 0.491 142 D N -1.322 119.048 120.400 -0.051 0.000 2.369 142 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 142 D C 1.345 177.646 176.300 0.002 0.000 1.077 142 D CA 0.040 54.038 54.000 -0.003 0.000 0.842 142 D CB 0.526 41.342 40.800 0.027 0.000 0.947 142 D HN -0.021 nan 8.370 nan 0.000 0.509 143 V N 0.325 120.215 119.914 -0.040 0.000 2.343 143 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 143 V C 2.525 178.609 176.094 -0.016 0.000 1.051 143 V CA 1.888 64.158 62.300 -0.049 0.000 1.036 143 V CB -0.485 31.295 31.823 -0.071 0.000 0.654 143 V HN 0.237 nan 8.190 nan 0.000 0.451 144 S N -0.345 115.349 115.700 -0.010 0.000 2.370 144 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 144 S C 1.973 176.582 174.600 0.014 0.000 1.033 144 S CA 1.942 60.139 58.200 -0.004 0.000 1.011 144 S CB -0.218 62.978 63.200 -0.007 0.000 0.852 144 S HN 0.346 nan 8.310 nan 0.000 0.457 145 V N 2.270 122.221 119.914 0.062 0.000 2.427 145 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 145 V C 2.396 178.563 176.094 0.122 0.000 1.051 145 V CA 1.364 63.735 62.300 0.119 0.000 1.048 145 V CB -0.563 31.402 31.823 0.236 0.000 0.666 145 V HN 0.493 nan 8.190 nan 0.000 0.456 146 I N -0.240 120.424 120.570 0.157 0.000 2.202 146 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 146 I C 2.334 178.493 176.117 0.070 0.000 1.091 146 I CA 1.684 63.111 61.300 0.211 0.000 1.368 146 I CB -1.065 37.011 38.000 0.126 0.000 1.058 146 I HN 0.271 nan 8.210 nan 0.000 0.410 147 L N 0.608 121.839 121.223 0.013 0.000 2.083 147 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 147 L C 2.393 179.220 176.870 -0.073 0.000 1.083 147 L CA 1.637 56.468 54.840 -0.016 0.000 0.752 147 L CB -0.647 41.400 42.059 -0.020 0.000 0.899 147 L HN 0.326 nan 8.230 nan 0.000 0.433 148 S N -0.680 114.952 115.700 -0.113 0.000 2.593 148 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 148 S C 1.492 175.888 174.600 -0.341 0.000 0.966 148 S CA 0.263 58.352 58.200 -0.184 0.000 0.914 148 S CB 0.196 63.306 63.200 -0.150 0.000 0.776 148 S HN 0.513 nan 8.310 nan 0.000 0.523 149 G N 0.738 109.252 108.800 -0.478 0.000 2.249 149 G HA2 0.057 4.016 3.960 -0.000 0.000 0.273 149 G HA3 0.057 4.016 3.960 -0.000 0.000 0.273 149 G C 1.058 175.324 174.900 -1.056 0.000 1.036 149 G CA 0.424 44.923 45.100 -1.001 0.000 0.824 149 G HN 1.852 nan 8.290 nan 0.000 0.504 150 G N -1.163 107.294 108.800 -0.571 0.000 2.213 150 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 150 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 150 G C 1.087 175.965 174.900 -0.037 0.000 0.992 150 G CA 1.033 46.102 45.100 -0.050 0.000 0.632 150 G HN 0.893 nan 8.290 nan 0.000 0.511 151 K N 0.859 121.060 120.400 -0.332 0.000 2.362 151 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 151 K C 2.321 178.878 176.600 -0.072 0.000 1.046 151 K CA 1.487 57.589 56.287 -0.309 0.000 0.952 151 K CB -0.080 32.156 32.500 -0.439 0.000 0.753 151 K HN 0.625 nan 8.250 nan 0.000 0.466 152 S N 0.080 115.765 115.700 -0.026 0.000 2.572 152 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 152 S C 0.201 174.857 174.600 0.094 0.000 0.963 152 S CA -0.591 57.624 58.200 0.026 0.000 0.939 152 S CB 0.026 63.230 63.200 0.007 0.000 0.804 152 S HN 0.090 nan 8.310 nan 0.000 0.480 153 D N 2.010 122.499 120.400 0.148 0.000 2.493 153 D HA -0.023 4.617 4.640 -0.000 0.000 0.240 153 D C 1.120 177.492 176.300 0.119 0.000 1.142 153 D CA -0.098 54.023 54.000 0.202 0.000 0.872 153 D CB 0.452 41.450 40.800 0.329 0.000 1.173 153 D HN 0.378 nan 8.370 nan 0.000 0.467 154 F N 3.635 123.634 119.950 0.082 0.000 2.307 154 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 154 F C 1.580 177.405 175.800 0.043 0.000 1.076 154 F CA 1.253 59.275 58.000 0.036 0.000 1.383 154 F CB -0.428 38.568 39.000 -0.007 0.000 1.055 154 F HN 0.502 nan 8.300 nan 0.000 0.526 155 H N -2.018 116.515 119.070 -0.894 0.000 2.657 155 H HA 0.227 4.783 4.556 -0.000 0.000 0.262 155 H C 0.564 175.541 175.328 -0.585 0.000 0.965 155 H CA 0.500 56.026 56.048 -0.871 0.000 1.184 155 H CB -0.066 28.807 29.762 -1.482 0.000 1.443 155 H HN 0.245 nan 8.280 nan 0.000 0.462 156 Y N -0.250 120.026 120.300 -0.041 0.000 2.607 156 Y HA 0.391 4.941 4.550 -0.000 0.000 0.266 156 Y C 2.002 177.974 175.900 0.120 0.000 1.178 156 Y CA 0.192 58.326 58.100 0.056 0.000 1.226 156 Y CB 0.400 38.955 38.460 0.157 0.000 1.144 156 Y HN 0.317 nan 8.280 nan 0.000 0.528 157 A N 0.277 123.206 122.820 0.181 0.000 1.917 157 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 157 A C 1.317 179.058 177.584 0.263 0.000 1.182 157 A CA 1.438 53.603 52.037 0.213 0.000 0.633 157 A CB -0.333 18.726 19.000 0.098 0.000 0.819 157 A HN 0.307 nan 8.150 nan 0.000 0.448 161 S N 0.664 115.938 115.700 -0.710 0.000 2.465 161 S HA -0.187 4.283 4.470 -0.000 0.000 0.241 161 S C 1.783 175.923 174.600 -0.766 0.000 1.000 161 S CA 1.396 58.818 58.200 -1.297 0.000 0.964 161 S CB -0.245 62.608 63.200 -0.578 0.000 0.763 161 S HN 0.400 nan 8.310 nan 0.000 0.512 162 S N 1.476 116.909 115.700 -0.445 0.000 2.515 162 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 162 S C 1.659 175.987 174.600 -0.453 0.000 0.987 162 S CA 0.875 58.871 58.200 -0.341 0.000 0.936 162 S CB -1.003 62.055 63.200 -0.237 0.000 0.766 162 S HN 0.804 nan 8.310 nan 0.000 0.528 163 T N -2.398 111.917 114.554 -0.398 0.000 3.069 163 T HA 0.309 4.659 4.350 -0.000 0.000 0.252 163 T C 0.076 174.876 174.700 0.166 0.000 1.053 163 T CA -0.609 61.322 62.100 -0.281 0.000 0.964 163 T CB -0.432 68.393 68.868 -0.071 0.000 1.005 163 T HN 0.251 nan 8.240 nan 0.000 0.532 164 Y N 2.494 122.813 120.300 0.033 0.000 2.357 164 Y HA 0.544 5.093 4.550 -0.000 0.000 0.340 164 Y C 0.286 176.312 175.900 0.210 0.000 1.260 164 Y CA -2.446 55.697 58.100 0.071 0.000 1.425 164 Y CB 0.049 38.491 38.460 -0.030 0.000 1.326 164 Y HN 0.359 nan 8.280 nan 0.000 0.580 165 F N -3.315 116.769 119.950 0.222 0.000 2.715 165 F HA 0.601 5.128 4.527 -0.000 0.000 0.318 165 F C -0.413 175.454 175.800 0.111 0.000 1.141 165 F CA -1.615 56.475 58.000 0.151 0.000 0.950 165 F CB 0.432 39.543 39.000 0.185 0.000 1.374 165 F HN 0.154 nan 8.300 nan 0.000 0.477 166 T N 2.054 116.771 114.554 0.272 0.000 2.871 166 T HA 0.078 4.428 4.350 -0.000 0.000 0.296 166 T C -0.107 174.650 174.700 0.094 0.000 0.998 166 T CA -0.134 62.046 62.100 0.134 0.000 1.162 166 T CB 0.161 69.112 68.868 0.138 0.000 0.947 166 T HN 0.497 nan 8.240 nan 0.000 0.536 167 Q N 1.874 121.670 119.800 -0.007 0.000 2.421 167 Q HA 0.417 4.757 4.340 -0.000 0.000 0.255 167 Q C 0.372 176.418 176.000 0.076 0.000 1.013 167 Q CA -0.239 55.556 55.803 -0.013 0.000 0.895 167 Q CB 0.625 29.334 28.738 -0.049 0.000 1.271 167 Q HN 0.868 nan 8.270 nan 0.000 0.460 168 S N -0.672 115.098 115.700 0.116 0.000 2.625 168 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 168 S C -0.683 174.006 174.600 0.150 0.000 1.161 168 S CA -0.978 57.318 58.200 0.160 0.000 0.820 168 S CB 1.590 64.947 63.200 0.262 0.000 1.137 168 S HN 0.627 nan 8.310 nan 0.000 0.470 169 T N -1.051 113.593 114.554 0.151 0.000 2.925 169 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 169 T C -0.483 174.297 174.700 0.134 0.000 1.021 169 T CA -0.774 61.387 62.100 0.102 0.000 1.042 169 T CB 1.211 70.118 68.868 0.065 0.000 1.037 169 T HN 0.701 nan 8.240 nan 0.000 0.481 170 V N 2.738 122.667 119.914 0.025 0.000 2.370 170 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 170 V C 0.594 176.689 176.094 0.002 0.000 1.029 170 V CA -0.451 61.815 62.300 -0.057 0.000 0.870 170 V CB 1.281 33.005 31.823 -0.164 0.000 0.984 170 V HN 0.979 nan 8.190 nan 0.000 0.451 171 D N 3.194 123.619 120.400 0.043 0.000 2.234 171 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 171 D C 0.744 177.057 176.300 0.021 0.000 0.962 171 D CA 0.980 55.004 54.000 0.040 0.000 0.855 171 D CB 0.709 41.546 40.800 0.063 0.000 0.951 171 D HN 0.456 nan 8.370 nan 0.000 0.500 172 K N 0.797 121.201 120.400 0.007 0.000 2.581 172 K HA 0.293 4.613 4.320 -0.000 0.000 0.249 172 K C -1.469 175.116 176.600 -0.024 0.000 0.966 172 K CA -0.423 55.869 56.287 0.008 0.000 0.811 172 K CB 2.474 34.991 32.500 0.027 0.000 1.223 172 K HN -0.321 nan 8.250 nan 0.000 0.438 173 V N 5.966 125.862 119.914 -0.031 0.000 2.461 173 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 173 V C 0.218 176.199 176.094 -0.189 0.000 1.047 173 V CA -0.450 61.784 62.300 -0.109 0.000 0.955 173 V CB 0.725 32.499 31.823 -0.081 0.000 0.988 173 V HN 0.651 nan 8.190 nan 0.000 0.471 174 L N 5.124 126.174 121.223 -0.287 0.000 2.358 174 L HA 0.681 5.021 4.340 -0.000 0.000 0.268 174 L C -0.457 175.975 176.870 -0.729 0.000 1.032 174 L CA -0.731 53.926 54.840 -0.305 0.000 0.805 174 L CB 1.277 43.276 42.059 -0.100 0.000 1.253 174 L HN 0.664 nan 8.230 nan 0.000 0.452 175 H N -1.863 117.172 119.070 -0.059 0.000 2.894 175 H HA 0.247 4.803 4.556 -0.000 0.000 0.368 175 H C -1.136 174.127 175.328 -0.107 0.000 1.181 175 H CA -0.905 55.099 56.048 -0.073 0.000 1.146 175 H CB 1.110 30.840 29.762 -0.055 0.000 1.839 175 H HN 0.407 nan 8.280 nan 0.000 0.557 176 D N 0.343 120.746 120.400 0.005 0.000 2.531 176 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 176 D C 1.258 177.513 176.300 -0.076 0.000 1.144 176 D CA 2.115 56.080 54.000 -0.059 0.000 0.869 176 D CB 0.138 40.929 40.800 -0.014 0.000 1.160 176 D HN 0.854 nan 8.370 nan 0.000 0.484 177 G N 3.221 111.907 108.800 -0.190 0.000 2.179 177 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 177 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 177 G C 0.431 175.243 174.900 -0.146 0.000 0.977 177 G CA 0.403 45.378 45.100 -0.208 0.000 0.641 177 G HN 0.650 nan 8.290 nan 0.000 0.533 178 E N 0.655 120.795 120.200 -0.099 0.000 2.373 178 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 178 E C 0.754 177.349 176.600 -0.008 0.000 1.032 178 E CA -0.493 55.894 56.400 -0.023 0.000 0.889 178 E CB 0.355 30.077 29.700 0.037 0.000 0.984 178 E HN 0.453 nan 8.360 nan 0.000 0.425 179 R N 1.955 122.474 120.500 0.032 0.000 2.486 179 R HA 0.435 4.775 4.340 -0.000 0.000 0.286 179 R C -1.048 175.315 176.300 0.105 0.000 0.999 179 R CA -0.847 55.295 56.100 0.070 0.000 0.993 179 R CB 1.712 32.037 30.300 0.042 0.000 1.084 179 R HN 0.267 nan 8.270 nan 0.000 0.487 180 V N 2.804 122.800 119.914 0.138 0.000 2.378 180 V HA 0.238 4.358 4.120 -0.000 0.000 0.288 180 V C -0.478 175.637 176.094 0.034 0.000 1.016 180 V CA -0.581 61.772 62.300 0.088 0.000 0.840 180 V CB 1.479 33.349 31.823 0.077 0.000 0.994 180 V HN 0.753 nan 8.190 nan 0.000 0.431 181 E N 4.645 124.855 120.200 0.017 0.000 2.199 181 E HA 0.750 5.100 4.350 -0.000 0.000 0.269 181 E C -1.383 175.208 176.600 -0.014 0.000 0.899 181 E CA -0.897 55.505 56.400 0.002 0.000 0.772 181 E CB 2.982 32.688 29.700 0.010 0.000 1.155 181 E HN 0.392 nan 8.360 nan 0.000 0.408 182 L N 0.860 122.069 121.223 -0.024 0.000 2.543 182 L HA 0.453 4.793 4.340 -0.000 0.000 0.265 182 L C 0.286 177.138 176.870 -0.030 0.000 0.945 182 L CA 0.398 55.219 54.840 -0.032 0.000 0.869 182 L CB 1.794 43.822 42.059 -0.051 0.000 1.294 182 L HN 0.685 nan 8.230 nan 0.000 0.405 183 G N 3.110 111.896 108.800 -0.024 0.000 2.321 183 G HA2 0.054 4.013 3.960 -0.000 0.000 0.287 183 G HA3 0.054 4.013 3.960 -0.000 0.000 0.287 183 G C 1.122 176.014 174.900 -0.013 0.000 1.018 183 G CA 1.169 46.257 45.100 -0.019 0.000 0.855 183 G HN 2.238 nan 8.290 nan 0.000 0.507 184 G N -2.712 106.083 108.800 -0.009 0.000 2.217 184 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.246 184 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.246 184 G C 0.519 175.418 174.900 -0.002 0.000 0.990 184 G CA 0.783 45.881 45.100 -0.003 0.000 0.627 184 G HN 1.580 nan 8.290 nan 0.000 0.522 185 T N 0.987 115.535 114.554 -0.009 0.000 2.869 185 T HA 0.537 4.886 4.350 -0.000 0.000 0.295 185 T C 0.037 174.735 174.700 -0.003 0.000 0.987 185 T CA 0.069 62.164 62.100 -0.009 0.000 1.109 185 T CB 2.247 71.102 68.868 -0.023 0.000 0.932 185 T HN 0.563 nan 8.240 nan 0.000 0.518 186 V N 5.021 124.941 119.914 0.010 0.000 2.407 186 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 186 V C -0.698 175.426 176.094 0.050 0.000 1.018 186 V CA -0.864 61.452 62.300 0.027 0.000 0.842 186 V CB 1.334 33.176 31.823 0.032 0.000 0.996 186 V HN 0.582 nan 8.190 nan 0.000 0.426 187 L N 3.968 125.234 121.223 0.072 0.000 2.331 187 L HA 0.733 5.073 4.340 -0.000 0.000 0.275 187 L C 0.445 177.461 176.870 0.243 0.000 1.022 187 L CA 0.309 55.241 54.840 0.154 0.000 0.812 187 L CB 2.146 44.258 42.059 0.089 0.000 1.257 187 L HN 0.628 nan 8.230 nan 0.000 0.435 188 T N 1.766 116.479 114.554 0.265 0.000 2.807 188 T HA 0.701 5.051 4.350 -0.000 0.000 0.279 188 T C -0.361 174.281 174.700 -0.096 0.000 0.993 188 T CA -0.582 61.559 62.100 0.067 0.000 0.970 188 T CB 1.561 70.395 68.868 -0.058 0.000 0.950 188 T HN 0.661 nan 8.240 nan 0.000 0.441 189 A N 3.743 126.335 122.820 -0.380 0.000 2.302 189 A HA 0.476 4.796 4.320 -0.000 0.000 0.295 189 A C -0.185 176.999 177.584 -0.666 0.000 1.235 189 A CA -0.473 51.041 52.037 -0.872 0.000 0.876 189 A CB 0.007 18.498 19.000 -0.847 0.000 1.133 189 A HN 0.891 nan 8.150 nan 0.000 0.533 190 H N 2.826 121.651 119.070 -0.409 0.000 2.504 190 H HA 0.251 4.806 4.556 -0.000 0.000 0.322 190 H C -0.765 174.430 175.328 -0.221 0.000 1.055 190 H CA -0.607 55.306 56.048 -0.225 0.000 1.231 190 H CB 1.775 31.446 29.762 -0.153 0.000 1.417 190 H HN 0.585 nan 8.280 nan 0.000 0.472 191 L N 4.651 125.845 121.223 -0.048 0.000 2.369 191 L HA 0.121 4.461 4.340 -0.000 0.000 0.279 191 L C 0.385 177.266 176.870 0.018 0.000 1.108 191 L CA 0.182 54.996 54.840 -0.043 0.000 0.852 191 L CB -0.048 41.997 42.059 -0.024 0.000 1.169 191 L HN 0.743 nan 8.230 nan 0.000 0.452 195 G N 0.219 108.834 108.800 -0.308 0.000 3.151 195 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.197 195 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.197 195 G C 1.034 175.646 174.900 -0.480 0.000 1.682 195 G CA 1.105 45.675 45.100 -0.884 0.000 1.205 195 G HN 0.923 nan 8.290 nan 0.000 0.510 196 H N 2.170 121.016 119.070 -0.373 0.000 2.353 196 H HA 0.226 4.782 4.556 -0.000 0.000 0.300 196 H C 1.565 177.084 175.328 0.319 0.000 1.090 196 H CA 3.134 59.309 56.048 0.212 0.000 1.327 196 H CB 0.022 29.798 29.762 0.024 0.000 1.383 196 H HN 0.799 nan 8.280 nan 0.000 0.508 197 T N -3.433 111.165 114.554 0.073 0.000 2.883 197 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 197 T C 0.748 175.446 174.700 -0.003 0.000 1.117 197 T CA -0.949 61.206 62.100 0.092 0.000 1.006 197 T CB 1.940 70.785 68.868 -0.040 0.000 1.191 197 T HN 0.242 nan 8.240 nan 0.000 0.508 198 R N 0.389 120.806 120.500 -0.138 0.000 2.120 198 R HA 0.080 4.420 4.340 -0.000 0.000 0.234 198 R C 1.790 178.014 176.300 -0.127 0.000 1.123 198 R CA 1.457 57.379 56.100 -0.297 0.000 0.975 198 R CB -0.363 29.678 30.300 -0.431 0.000 0.866 198 R HN 0.818 nan 8.270 nan 0.000 0.446 199 G N -0.254 108.503 108.800 -0.072 0.000 3.774 199 G HA2 0.010 3.970 3.960 -0.000 0.000 0.287 199 G HA3 0.010 3.970 3.960 -0.000 0.000 0.287 199 G C -0.227 174.653 174.900 -0.032 0.000 1.030 199 G CA -0.551 44.514 45.100 -0.058 0.000 0.824 199 G HN 0.247 nan 8.290 nan 0.000 0.518 200 C N 1.959 121.253 119.300 -0.011 0.000 2.538 200 C HA 0.449 4.909 4.460 -0.000 0.000 0.408 200 C C 0.704 175.672 174.990 -0.038 0.000 1.421 200 C CA 0.600 59.633 59.018 0.025 0.000 1.642 200 C CB -0.618 27.125 27.740 0.005 0.000 2.553 200 C HN 0.329 nan 8.230 nan 0.000 0.604 201 T N 5.695 120.216 114.554 -0.056 0.000 2.807 201 T HA 0.373 4.723 4.350 -0.000 0.000 0.279 201 T C -0.246 174.310 174.700 -0.240 0.000 0.993 201 T CA -0.118 61.828 62.100 -0.256 0.000 0.970 201 T CB 1.462 70.038 68.868 -0.487 0.000 0.950 201 T HN 0.745 nan 8.240 nan 0.000 0.441 202 T N 3.366 117.788 114.554 -0.220 0.000 2.743 202 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 202 T C -0.669 173.959 174.700 -0.119 0.000 0.972 202 T CA -0.473 61.573 62.100 -0.089 0.000 0.967 202 T CB 0.258 69.106 68.868 -0.032 0.000 0.926 202 T HN 0.453 nan 8.240 nan 0.000 0.459 203 W N 3.017 124.342 121.300 0.042 0.000 2.351 203 W HA 0.483 5.143 4.660 -0.000 0.000 0.311 203 W C 0.780 177.319 176.519 0.034 0.000 1.168 203 W CA -0.626 56.741 57.345 0.037 0.000 1.200 203 W CB 1.068 30.502 29.460 -0.043 0.000 1.221 203 W HN 0.583 nan 8.180 nan 0.000 0.519 204 T N 1.741 116.508 114.554 0.355 0.000 2.907 204 T HA 0.878 5.228 4.350 -0.000 0.000 0.292 204 T C -0.457 174.353 174.700 0.184 0.000 1.043 204 T CA -1.094 61.136 62.100 0.216 0.000 1.003 204 T CB 1.759 70.749 68.868 0.204 0.000 1.084 204 T HN 0.539 nan 8.240 nan 0.000 0.483 205 M N -0.112 119.553 119.600 0.108 0.000 2.603 205 M HA 0.638 5.118 4.480 -0.000 0.000 0.275 205 M C -1.939 174.400 176.300 0.066 0.000 1.226 205 M CA -1.123 54.225 55.300 0.080 0.000 0.870 205 M CB 2.297 34.923 32.600 0.044 0.000 1.716 205 M HN 0.290 nan 8.290 nan 0.000 0.482 206 K N 2.548 122.983 120.400 0.058 0.000 2.185 206 K HA 0.755 5.075 4.320 -0.000 0.000 0.269 206 K C -1.379 175.255 176.600 0.056 0.000 0.987 206 K CA -0.377 55.946 56.287 0.059 0.000 0.865 206 K CB 1.984 34.511 32.500 0.044 0.000 1.090 206 K HN 0.723 nan 8.250 nan 0.000 0.450 207 L N 2.279 123.555 121.223 0.087 0.000 2.362 207 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 207 L C -0.100 176.845 176.870 0.125 0.000 1.002 207 L CA -0.900 53.994 54.840 0.090 0.000 0.818 207 L CB 2.036 44.150 42.059 0.091 0.000 1.298 207 L HN 0.316 nan 8.230 nan 0.000 0.420 208 K N 1.790 122.241 120.400 0.085 0.000 2.240 208 K HA 0.473 4.793 4.320 -0.000 0.000 0.271 208 K C -1.469 175.196 176.600 0.108 0.000 1.018 208 K CA -0.570 55.765 56.287 0.080 0.000 0.874 208 K CB 1.678 34.198 32.500 0.033 0.000 1.098 208 K HN 0.416 nan 8.250 nan 0.000 0.458 209 D N 0.571 121.096 120.400 0.209 0.000 2.936 209 D HA 0.198 4.838 4.640 -0.000 0.000 0.238 209 D C -0.729 175.716 176.300 0.243 0.000 1.248 209 D CA -0.224 53.873 54.000 0.161 0.000 0.903 209 D CB 0.583 41.510 40.800 0.212 0.000 1.544 209 D HN 0.568 nan 8.370 nan 0.000 0.543 210 H N 2.796 121.949 119.070 0.138 0.000 2.713 210 H HA -0.194 4.362 4.556 -0.000 0.000 0.311 210 H C 1.204 176.590 175.328 0.096 0.000 1.175 210 H CA 1.364 57.480 56.048 0.113 0.000 1.143 210 H CB -1.201 28.638 29.762 0.128 0.000 1.434 210 H HN 0.910 nan 8.280 nan 0.000 0.418 211 G N -0.656 108.219 108.800 0.126 0.000 2.212 211 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.266 211 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.266 211 G C 0.383 175.307 174.900 0.039 0.000 0.978 211 G CA 0.959 46.104 45.100 0.075 0.000 0.632 211 G HN 0.523 nan 8.290 nan 0.000 0.537 212 K N -0.018 120.412 120.400 0.049 0.000 2.185 212 K HA 0.571 4.891 4.320 -0.000 0.000 0.240 212 K C -0.276 176.146 176.600 -0.297 0.000 0.983 212 K CA -0.865 55.337 56.287 -0.141 0.000 0.873 212 K CB 1.090 33.466 32.500 -0.207 0.000 1.118 212 K HN 0.065 nan 8.250 nan 0.000 0.441 213 Q N 1.550 121.086 119.800 -0.440 0.000 2.257 213 Q HA 0.341 4.681 4.340 -0.000 0.000 0.255 213 Q C -1.137 174.519 176.000 -0.573 0.000 0.920 213 Q CA -0.155 55.445 55.803 -0.338 0.000 0.927 213 Q CB 1.038 29.671 28.738 -0.174 0.000 1.229 213 Q HN 0.490 nan 8.270 nan 0.000 0.433 214 Y N 0.049 120.370 120.300 0.035 0.000 2.457 214 Y HA 0.230 4.779 4.550 -0.000 0.000 0.343 214 Y C 0.021 175.940 175.900 0.031 0.000 0.994 214 Y CA -0.949 57.174 58.100 0.039 0.000 1.031 214 Y CB 2.197 40.690 38.460 0.054 0.000 1.246 214 Y HN 0.458 nan 8.280 nan 0.000 0.449 215 Q N 2.441 122.350 119.800 0.182 0.000 2.296 215 Q HA 0.741 5.081 4.340 -0.000 0.000 0.257 215 Q C -1.057 175.010 176.000 0.111 0.000 0.942 215 Q CA -0.587 55.284 55.803 0.114 0.000 0.939 215 Q CB 1.063 29.843 28.738 0.071 0.000 1.198 215 Q HN 0.788 nan 8.270 nan 0.000 0.429 216 A N 3.773 126.641 122.820 0.079 0.000 2.309 216 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 216 A C -0.996 176.599 177.584 0.020 0.000 1.165 216 A CA -0.576 51.483 52.037 0.035 0.000 0.821 216 A CB 1.137 20.130 19.000 -0.011 0.000 1.102 216 A HN 0.587 nan 8.150 nan 0.000 0.500 217 V N 4.015 123.935 119.914 0.009 0.000 2.482 217 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 217 V C -0.491 175.587 176.094 -0.028 0.000 1.026 217 V CA -0.081 62.228 62.300 0.014 0.000 0.856 217 V CB 1.436 33.280 31.823 0.036 0.000 1.001 217 V HN 0.753 nan 8.190 nan 0.000 0.424 218 I N 5.870 126.411 120.570 -0.049 0.000 2.310 218 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 218 I C 0.124 176.262 176.117 0.034 0.000 1.073 218 I CA -0.227 61.002 61.300 -0.119 0.000 1.216 218 I CB 0.733 38.593 38.000 -0.233 0.000 1.415 218 I HN 0.465 nan 8.210 nan 0.000 0.480 219 I N 5.097 125.718 120.570 0.085 0.000 2.662 219 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 219 I C 1.704 177.905 176.117 0.140 0.000 1.161 219 I CA 0.398 61.785 61.300 0.146 0.000 1.415 219 I CB 0.927 39.093 38.000 0.277 0.000 1.385 219 I HN 0.703 nan 8.210 nan 0.000 0.552 220 G N 4.546 113.413 108.800 0.112 0.000 2.421 220 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.217 220 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.217 220 G C 0.208 175.207 174.900 0.165 0.000 1.143 220 G CA 0.803 45.984 45.100 0.136 0.000 0.784 220 G HN 0.818 nan 8.290 nan 0.000 0.541 221 S N -1.483 114.278 115.700 0.102 0.000 3.169 221 S HA -0.048 4.422 4.470 -0.000 0.000 0.226 221 S C -0.347 174.259 174.600 0.011 0.000 0.462 221 S CA -0.118 58.085 58.200 0.005 0.000 0.600 221 S CB -1.318 61.688 63.200 -0.323 0.000 0.733 221 S HN 1.019 nan 8.310 nan 0.000 0.704 222 I N -0.289 120.356 120.570 0.125 0.000 3.707 222 I HA 0.648 4.817 4.170 -0.000 0.000 0.330 222 I C 0.741 177.086 176.117 0.380 0.000 1.572 222 I CA -0.580 60.865 61.300 0.241 0.000 1.104 222 I CB 0.192 38.295 38.000 0.173 0.000 1.240 222 I HN 0.798 nan 8.210 nan 0.000 0.475 223 G N 1.205 110.171 108.800 0.277 0.000 2.444 223 G HA2 0.483 4.443 3.960 -0.000 0.000 0.268 223 G HA3 0.483 4.443 3.960 -0.000 0.000 0.268 223 G C -0.399 174.768 174.900 0.445 0.000 1.203 223 G CA -0.298 44.965 45.100 0.272 0.000 0.835 223 G HN 0.080 nan 8.290 nan 0.000 0.543 224 V N 3.385 123.419 119.914 0.201 0.000 2.348 224 V HA 0.128 4.248 4.120 -0.000 0.000 0.270 224 V C -0.012 176.018 176.094 -0.106 0.000 1.037 224 V CA -1.137 61.218 62.300 0.092 0.000 0.872 224 V CB 0.648 32.448 31.823 -0.038 0.000 1.002 224 V HN 0.615 nan 8.190 nan 0.000 0.464 225 N N 6.134 124.508 118.700 -0.543 0.000 2.508 225 N HA 0.275 5.015 4.740 -0.000 0.000 0.264 225 N C -2.553 172.771 175.510 -0.310 0.000 1.216 225 N CA -1.581 51.176 53.050 -0.487 0.000 0.943 225 N CB 0.446 38.488 38.487 -0.741 0.000 1.113 225 N HN 0.349 nan 8.380 nan 0.000 0.447 226 P HA 0.075 nan 4.420 nan 0.000 0.260 226 P C 0.771 178.105 177.300 0.057 0.000 1.185 226 P CA 0.728 63.831 63.100 0.005 0.000 0.763 226 P CB 0.246 31.973 31.700 0.044 0.000 0.776 227 G N 2.280 111.138 108.800 0.097 0.000 2.254 227 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.225 227 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.225 227 G C 0.074 175.139 174.900 0.275 0.000 1.003 227 G CA -0.572 44.645 45.100 0.195 0.000 0.622 227 G HN 0.495 nan 8.290 nan 0.000 0.507 228 Y N 1.692 121.931 120.300 -0.102 0.000 2.717 228 Y HA 0.208 4.758 4.550 -0.000 0.000 0.330 228 Y C 1.150 177.096 175.900 0.077 0.000 1.217 228 Y CA 0.434 58.488 58.100 -0.076 0.000 1.506 228 Y CB 0.495 38.959 38.460 0.008 0.000 1.268 228 Y HN 0.096 nan 8.280 nan 0.000 0.561 229 K N 4.921 125.464 120.400 0.238 0.000 2.253 229 K HA 0.263 4.583 4.320 -0.000 0.000 0.277 229 K C -0.058 176.596 176.600 0.089 0.000 1.053 229 K CA -0.331 56.042 56.287 0.144 0.000 0.892 229 K CB 0.514 33.095 32.500 0.134 0.000 1.102 229 K HN 0.756 nan 8.250 nan 0.000 0.469 230 L N 3.502 124.750 121.223 0.042 0.000 2.585 230 L HA 0.174 4.514 4.340 -0.000 0.000 0.226 230 L C -0.252 176.608 176.870 -0.017 0.000 1.113 230 L CA -0.178 54.666 54.840 0.007 0.000 0.876 230 L CB 0.823 42.843 42.059 -0.065 0.000 1.072 230 L HN 0.297 nan 8.230 nan 0.000 0.468 231 V N 0.024 119.931 119.914 -0.012 0.000 2.487 231 V HA 0.271 4.391 4.120 -0.000 0.000 0.298 231 V C -0.533 175.561 176.094 -0.000 0.000 1.028 231 V CA -0.831 61.461 62.300 -0.013 0.000 0.860 231 V CB 1.565 33.378 31.823 -0.017 0.000 0.991 231 V HN 0.225 nan 8.190 nan 0.000 0.427 232 D N 2.520 122.918 120.400 -0.004 0.000 2.689 232 D HA -0.174 4.465 4.640 -0.000 0.000 0.237 232 D C 0.371 176.680 176.300 0.015 0.000 1.148 232 D CA 0.685 54.688 54.000 0.004 0.000 0.656 232 D CB -0.585 40.220 40.800 0.009 0.000 1.050 232 D HN 0.701 nan 8.370 nan 0.000 0.426 233 N N 0.954 119.658 118.700 0.007 0.000 2.468 233 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 233 N C 1.409 176.948 175.510 0.049 0.000 1.199 233 N CA -0.287 52.784 53.050 0.035 0.000 0.928 233 N CB 0.548 39.034 38.487 -0.001 0.000 1.059 233 N HN 0.059 nan 8.380 nan 0.000 0.467 234 I N 2.579 123.190 120.570 0.069 0.000 2.353 234 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 234 I C 2.106 178.272 176.117 0.081 0.000 1.119 234 I CA 1.343 62.680 61.300 0.063 0.000 1.417 234 I CB -1.352 36.680 38.000 0.053 0.000 1.078 234 I HN 0.644 nan 8.210 nan 0.000 0.421 235 T N -3.494 111.137 114.554 0.130 0.000 3.037 235 T HA -0.049 4.301 4.350 -0.000 0.000 0.252 235 T C 0.804 175.610 174.700 0.176 0.000 1.073 235 T CA 0.202 62.393 62.100 0.152 0.000 1.091 235 T CB -0.178 68.812 68.868 0.203 0.000 0.935 235 T HN 0.363 nan 8.240 nan 0.000 0.488 236 Y N 1.673 121.949 120.300 -0.039 0.000 2.535 236 Y HA 0.342 4.892 4.550 -0.000 0.000 0.351 236 Y C -2.559 173.251 175.900 -0.150 0.000 1.050 236 Y CA -2.719 55.263 58.100 -0.197 0.000 1.168 236 Y CB 1.584 39.691 38.460 -0.589 0.000 1.116 236 Y HN 0.005 nan 8.280 nan 0.000 0.654 237 P HA -0.169 nan 4.420 nan 0.000 0.216 237 P C 0.461 177.694 177.300 -0.113 0.000 1.150 237 P CA 1.667 64.749 63.100 -0.030 0.000 0.843 237 P CB 0.216 31.921 31.700 0.008 0.000 0.787 238 K N -1.023 119.309 120.400 -0.114 0.000 2.504 238 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 238 K C 1.690 178.045 176.600 -0.408 0.000 1.028 238 K CA -0.188 56.005 56.287 -0.157 0.000 1.164 238 K CB -0.510 31.973 32.500 -0.028 0.000 0.877 238 K HN 0.176 nan 8.250 nan 0.000 0.508 239 I N 0.910 120.966 120.570 -0.857 0.000 2.151 239 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 239 I C 2.092 178.047 176.117 -0.271 0.000 1.080 239 I CA 1.574 62.212 61.300 -1.102 0.000 1.339 239 I CB 0.014 37.362 38.000 -1.087 0.000 1.039 239 I HN 0.212 nan 8.210 nan 0.000 0.409 240 A N -0.110 122.666 122.820 -0.073 0.000 1.929 240 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 240 A C 2.286 179.891 177.584 0.035 0.000 1.176 240 A CA 1.654 53.782 52.037 0.153 0.000 0.628 240 A CB -0.717 18.390 19.000 0.178 0.000 0.816 240 A HN 0.646 nan 8.150 nan 0.000 0.444 241 E N -0.107 120.079 120.200 -0.025 0.000 2.110 241 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 241 E C 1.190 177.771 176.600 -0.032 0.000 0.988 241 E CA 1.503 57.893 56.400 -0.017 0.000 0.804 241 E CB -0.135 29.548 29.700 -0.028 0.000 0.745 241 E HN 0.512 nan 8.360 nan 0.000 0.458 242 D N -0.463 119.887 120.400 -0.084 0.000 2.097 242 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 242 D C 1.656 177.880 176.300 -0.128 0.000 0.984 242 D CA 1.029 54.980 54.000 -0.082 0.000 0.826 242 D CB -0.447 40.285 40.800 -0.112 0.000 0.973 242 D HN 0.319 nan 8.370 nan 0.000 0.460 243 Y N 1.192 121.315 120.300 -0.295 0.000 2.224 243 Y HA -0.152 4.397 4.550 -0.000 0.000 0.289 243 Y C 2.329 177.909 175.900 -0.533 0.000 1.146 243 Y CA 1.206 58.996 58.100 -0.516 0.000 1.182 243 Y CB 0.046 37.833 38.460 -1.121 0.000 0.983 243 Y HN -0.071 nan 8.280 nan 0.000 0.524 244 K N -1.143 119.085 120.400 -0.287 0.000 2.097 244 K HA -0.242 4.077 4.320 -0.000 0.000 0.206 244 K C 1.856 178.448 176.600 -0.013 0.000 1.049 244 K CA 1.667 57.884 56.287 -0.117 0.000 0.933 244 K CB -0.337 32.177 32.500 0.023 0.000 0.717 244 K HN 0.344 nan 8.250 nan 0.000 0.442 245 H N 0.748 119.772 119.070 -0.077 0.000 2.353 245 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 245 H C 1.864 177.159 175.328 -0.055 0.000 1.090 245 H CA 1.971 57.988 56.048 -0.051 0.000 1.327 245 H CB -0.072 29.659 29.762 -0.052 0.000 1.383 245 H HN -0.013 nan 8.280 nan 0.000 0.508 246 S N -0.253 115.356 115.700 -0.152 0.000 2.383 246 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 246 S C 2.289 176.795 174.600 -0.156 0.000 1.030 246 S CA 1.359 59.452 58.200 -0.178 0.000 1.002 246 S CB -0.254 62.879 63.200 -0.111 0.000 0.829 246 S HN 0.399 nan 8.310 nan 0.000 0.467 247 I N 1.347 121.851 120.570 -0.111 0.000 2.179 247 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 247 I C 2.525 178.596 176.117 -0.076 0.000 1.088 247 I CA 1.246 62.511 61.300 -0.058 0.000 1.357 247 I CB -0.254 37.753 38.000 0.012 0.000 1.051 247 I HN 0.241 nan 8.210 nan 0.000 0.409 248 K N 0.848 121.189 120.400 -0.099 0.000 2.057 248 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 248 K C 2.075 178.587 176.600 -0.146 0.000 1.049 248 K CA 1.467 57.696 56.287 -0.097 0.000 0.931 248 K CB 0.023 32.479 32.500 -0.074 0.000 0.714 248 K HN 0.105 nan 8.250 nan 0.000 0.440 249 V N 1.593 121.354 119.914 -0.254 0.000 2.307 249 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 249 V C 2.305 178.302 176.094 -0.162 0.000 1.045 249 V CA 1.574 63.733 62.300 -0.234 0.000 1.024 249 V CB -0.294 31.333 31.823 -0.326 0.000 0.651 249 V HN 0.325 nan 8.190 nan 0.000 0.449 250 L N -0.450 120.688 121.223 -0.142 0.000 2.093 250 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 250 L C 2.556 179.376 176.870 -0.083 0.000 1.085 250 L CA 1.365 56.142 54.840 -0.104 0.000 0.755 250 L CB -0.584 41.434 42.059 -0.067 0.000 0.904 250 L HN 0.386 nan 8.230 nan 0.000 0.435 251 E N -0.027 120.129 120.200 -0.073 0.000 2.204 251 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 251 E C 1.063 177.630 176.600 -0.056 0.000 0.989 251 E CA 0.884 57.250 56.400 -0.057 0.000 0.824 251 E CB 0.074 29.748 29.700 -0.043 0.000 0.756 251 E HN 0.537 nan 8.360 nan 0.000 0.477 255 R N 2.728 123.201 120.500 -0.045 0.000 2.522 255 R HA 0.377 4.717 4.340 -0.000 0.000 0.284 255 R C -1.324 174.969 176.300 -0.012 0.000 1.032 255 R CA 0.610 56.699 56.100 -0.017 0.000 1.049 255 R CB 0.626 30.925 30.300 -0.002 0.000 0.956 255 R HN 0.604 nan 8.270 nan 0.000 0.422 256 c N 6.420 125.022 118.600 0.003 0.000 2.660 256 c HA 0.421 4.990 4.570 -0.000 0.000 0.336 256 c C -0.096 174.029 174.090 0.058 0.000 1.058 256 c CA -0.627 55.713 56.329 0.019 0.000 1.368 256 c CB 0.345 42.838 42.510 -0.028 0.000 1.884 256 c HN 0.968 nan 8.230 nan 0.000 0.454 257 D N 2.606 123.072 120.400 0.110 0.000 2.490 257 D HA 0.206 4.846 4.640 -0.000 0.000 0.244 257 D C 0.319 176.705 176.300 0.143 0.000 0.979 257 D CA 0.913 55.010 54.000 0.163 0.000 0.924 257 D CB 0.358 41.340 40.800 0.302 0.000 1.075 257 D HN 0.533 nan 8.370 nan 0.000 0.488 258 I N 2.131 122.779 120.570 0.130 0.000 2.306 258 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 258 I C -0.708 175.502 176.117 0.154 0.000 1.036 258 I CA -0.765 60.602 61.300 0.112 0.000 1.221 258 I CB 0.990 39.019 38.000 0.047 0.000 1.385 258 I HN -0.181 nan 8.210 nan 0.000 0.472 259 F N 8.965 128.918 119.950 0.005 0.000 2.413 259 F HA 0.576 5.103 4.527 -0.000 0.000 0.359 259 F C -0.928 174.752 175.800 -0.201 0.000 1.122 259 F CA -0.626 57.353 58.000 -0.034 0.000 1.160 259 F CB 0.110 39.136 39.000 0.043 0.000 1.146 259 F HN 0.205 nan 8.300 nan 0.000 0.514 260 L N 4.481 125.530 121.223 -0.290 0.000 2.250 260 L HA 0.983 5.323 4.340 -0.000 0.000 0.252 260 L C 0.147 176.720 176.870 -0.495 0.000 1.054 260 L CA -1.084 53.185 54.840 -0.952 0.000 0.856 260 L CB 2.131 43.738 42.059 -0.753 0.000 1.443 260 L HN 0.686 nan 8.230 nan 0.000 0.427 261 G N -1.155 107.421 108.800 -0.374 0.000 2.559 261 G HA2 0.336 4.296 3.960 -0.000 0.000 0.291 261 G HA3 0.336 4.296 3.960 -0.000 0.000 0.291 261 G C -0.009 175.062 174.900 0.284 0.000 1.424 261 G CA 0.280 45.437 45.100 0.095 0.000 0.786 261 G HN 0.587 nan 8.290 nan 0.000 0.485 262 S N -1.054 114.770 115.700 0.207 0.000 2.481 262 S HA 0.104 4.574 4.470 -0.000 0.000 0.231 262 S C 0.600 175.235 174.600 0.059 0.000 0.996 262 S CA 0.636 58.874 58.200 0.064 0.000 0.942 262 S CB -0.205 62.811 63.200 -0.306 0.000 0.768 262 S HN 0.577 nan 8.310 nan 0.000 0.520 263 H N -0.392 118.850 119.070 0.287 0.000 2.600 263 H HA 0.579 5.135 4.556 -0.000 0.000 0.357 263 H C 1.093 176.506 175.328 0.142 0.000 1.106 263 H CA -0.069 56.119 56.048 0.233 0.000 1.193 263 H CB 1.997 31.878 29.762 0.198 0.000 1.594 263 H HN 0.215 nan 8.280 nan 0.000 0.526 264 A N 2.871 125.727 122.820 0.059 0.000 1.948 264 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 264 A C 2.341 179.575 177.584 -0.583 0.000 1.177 264 A CA 2.010 53.772 52.037 -0.459 0.000 0.636 264 A CB -0.974 17.797 19.000 -0.382 0.000 0.815 264 A HN 0.835 nan 8.150 nan 0.000 0.449 265 G N -0.994 107.689 108.800 -0.194 0.000 2.470 265 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 265 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 265 G C 1.537 176.352 174.900 -0.141 0.000 1.121 265 G CA 1.056 46.068 45.100 -0.148 0.000 0.766 265 G HN 0.513 nan 8.290 nan 0.000 0.553 266 M N -0.141 119.396 119.600 -0.104 0.000 2.159 266 M HA 0.087 4.567 4.480 -0.000 0.000 0.263 266 M C 1.727 177.801 176.300 -0.378 0.000 1.063 266 M CA 1.225 56.399 55.300 -0.210 0.000 1.110 266 M CB -0.097 32.429 32.600 -0.124 0.000 1.374 266 M HN 0.472 nan 8.290 nan 0.000 0.411 267 F N -2.579 117.048 119.950 -0.538 0.000 2.683 267 F HA 0.434 4.961 4.527 -0.000 0.000 0.306 267 F C -0.121 175.443 175.800 -0.394 0.000 1.102 267 F CA -0.798 56.678 58.000 -0.873 0.000 1.244 267 F CB -0.151 38.060 39.000 -1.314 0.000 1.029 267 F HN -0.023 nan 8.300 nan 0.000 0.545 268 D N 1.416 121.539 120.400 -0.461 0.000 2.746 268 D HA -0.220 4.420 4.640 -0.000 0.000 0.236 268 D C 0.991 177.075 176.300 -0.361 0.000 1.129 268 D CA 0.825 54.641 54.000 -0.308 0.000 0.691 268 D CB -1.200 39.521 40.800 -0.132 0.000 1.077 268 D HN 0.493 nan 8.370 nan 0.000 0.432 269 L N 0.870 121.680 121.223 -0.689 0.000 2.013 269 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 269 L C 2.201 178.991 176.870 -0.134 0.000 1.073 269 L CA 2.357 56.919 54.840 -0.463 0.000 0.753 269 L CB -0.343 41.193 42.059 -0.873 0.000 0.890 269 L HN 0.226 nan 8.230 nan 0.000 0.432 270 K N -0.478 119.840 120.400 -0.137 0.000 2.009 270 K HA -0.149 4.170 4.320 -0.000 0.000 0.210 270 K C 1.967 178.625 176.600 0.097 0.000 1.049 270 K CA 1.736 58.081 56.287 0.096 0.000 0.929 270 K CB -0.433 32.114 32.500 0.078 0.000 0.714 270 K HN 0.418 nan 8.250 nan 0.000 0.440 271 N N 1.039 119.733 118.700 -0.010 0.000 2.244 271 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 271 N C 1.498 176.957 175.510 -0.086 0.000 1.016 271 N CA 1.117 54.147 53.050 -0.034 0.000 0.866 271 N CB 0.030 38.485 38.487 -0.053 0.000 0.980 271 N HN 0.235 nan 8.380 nan 0.000 0.430 272 K N -0.063 120.238 120.400 -0.165 0.000 2.103 272 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 272 K C 1.907 178.353 176.600 -0.256 0.000 1.052 272 K CA 0.675 56.732 56.287 -0.383 0.000 0.945 272 K CB -0.200 31.772 32.500 -0.879 0.000 0.722 272 K HN 0.166 nan 8.250 nan 0.000 0.443 273 Y N 1.512 121.760 120.300 -0.087 0.000 2.181 273 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 273 Y C 1.937 177.780 175.900 -0.093 0.000 1.146 273 Y CA 1.050 59.115 58.100 -0.057 0.000 1.164 273 Y CB -0.268 38.244 38.460 0.086 0.000 0.982 273 Y HN -0.258 nan 8.280 nan 0.000 0.515 274 V N 0.613 120.507 119.914 -0.034 0.000 2.287 274 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 274 V C 2.474 178.456 176.094 -0.188 0.000 1.053 274 V CA 2.172 64.401 62.300 -0.118 0.000 1.027 274 V CB -0.817 30.993 31.823 -0.022 0.000 0.646 274 V HN 0.458 nan 8.190 nan 0.000 0.447 275 L N -0.929 120.195 121.223 -0.165 0.000 2.083 275 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 275 L C 2.426 179.192 176.870 -0.174 0.000 1.083 275 L CA 1.164 55.911 54.840 -0.155 0.000 0.752 275 L CB -0.562 41.405 42.059 -0.152 0.000 0.899 275 L HN 0.349 nan 8.230 nan 0.000 0.433 276 L N -0.739 120.350 121.223 -0.224 0.000 2.056 276 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 276 L C 2.547 179.269 176.870 -0.246 0.000 1.078 276 L CA 1.734 56.462 54.840 -0.187 0.000 0.749 276 L CB -0.448 41.524 42.059 -0.145 0.000 0.901 276 L HN 0.051 nan 8.230 nan 0.000 0.433 277 S N -0.473 114.977 115.700 -0.416 0.000 2.419 277 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 277 S C 1.831 176.322 174.600 -0.181 0.000 1.016 277 S CA 1.416 59.410 58.200 -0.343 0.000 0.974 277 S CB -0.344 62.596 63.200 -0.432 0.000 0.786 277 S HN 0.535 nan 8.310 nan 0.000 0.492 278 K N 0.798 121.103 120.400 -0.159 0.000 2.459 278 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 278 K C 1.039 177.594 176.600 -0.075 0.000 1.030 278 K CA 0.847 57.074 56.287 -0.100 0.000 1.026 278 K CB -0.194 32.251 32.500 -0.091 0.000 0.809 278 K HN 0.339 nan 8.250 nan 0.000 0.504 279 G N 1.539 110.292 108.800 -0.077 0.000 2.141 279 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.231 279 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.231 279 G C -0.244 174.629 174.900 -0.046 0.000 0.984 279 G CA 0.374 45.445 45.100 -0.047 0.000 0.660 279 G HN 0.580 nan 8.290 nan 0.000 0.525 280 Q N 0.612 120.375 119.800 -0.061 0.000 2.337 280 Q HA 0.329 4.669 4.340 -0.000 0.000 0.270 280 Q C 0.427 176.394 176.000 -0.054 0.000 1.002 280 Q CA -0.414 55.352 55.803 -0.061 0.000 0.888 280 Q CB 0.361 29.054 28.738 -0.075 0.000 1.222 280 Q HN 0.280 nan 8.270 nan 0.000 0.400 281 N N 3.678 122.337 118.700 -0.069 0.000 2.513 281 N HA -0.059 4.681 4.740 -0.000 0.000 0.268 281 N C -0.572 174.907 175.510 -0.051 0.000 1.180 281 N CA 0.097 53.090 53.050 -0.094 0.000 0.948 281 N CB 0.347 38.719 38.487 -0.192 0.000 1.083 281 N HN 0.735 nan 8.380 nan 0.000 0.455 282 N N 3.581 122.287 118.700 0.010 0.000 2.969 282 N HA -0.163 4.577 4.740 -0.000 0.000 0.309 282 N C -1.632 173.876 175.510 -0.004 0.000 1.102 282 N CA -0.178 52.909 53.050 0.061 0.000 0.802 282 N CB 0.287 38.823 38.487 0.081 0.000 0.990 282 N HN 0.506 nan 8.380 nan 0.000 0.611 283 P HA -0.092 nan 4.420 nan 0.000 0.230 283 P C 1.013 178.130 177.300 -0.306 0.000 1.158 283 P CA 0.856 63.826 63.100 -0.216 0.000 0.769 283 P CB -0.032 31.466 31.700 -0.337 0.000 0.807 284 F N -0.441 119.533 119.950 0.040 0.000 2.780 284 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 284 F C 1.268 177.075 175.800 0.012 0.000 1.146 284 F CA 0.225 58.263 58.000 0.062 0.000 1.428 284 F CB -0.334 38.729 39.000 0.105 0.000 1.115 284 F HN -0.344 nan 8.300 nan 0.000 0.583 285 V N 1.292 121.229 119.914 0.039 0.000 2.372 285 V HA 0.096 4.216 4.120 -0.000 0.000 0.261 285 V C -0.496 175.621 176.094 0.039 0.000 1.055 285 V CA 0.086 62.360 62.300 -0.044 0.000 0.930 285 V CB 0.713 32.404 31.823 -0.219 0.000 1.031 285 V HN 0.072 nan 8.190 nan 0.000 0.479 286 D N 6.651 127.120 120.400 0.116 0.000 2.846 286 D HA 0.272 4.912 4.640 -0.000 0.000 0.279 286 D C -1.357 175.021 176.300 0.129 0.000 1.222 286 D CA -1.235 52.851 54.000 0.143 0.000 0.769 286 D CB 1.472 42.411 40.800 0.232 0.000 1.299 286 D HN 0.256 nan 8.370 nan 0.000 0.537 287 P HA -0.121 nan 4.420 nan 0.000 0.218 287 P C 1.287 178.580 177.300 -0.011 0.000 1.149 287 P CA 0.982 64.103 63.100 0.034 0.000 0.817 287 P CB 0.378 32.111 31.700 0.054 0.000 0.785 288 T N -0.343 114.219 114.554 0.013 0.000 2.812 288 T HA -0.025 4.324 4.350 -0.000 0.000 0.264 288 T C 2.163 176.854 174.700 -0.016 0.000 1.042 288 T CA 1.699 63.799 62.100 0.001 0.000 1.140 288 T CB -1.099 67.781 68.868 0.020 0.000 0.870 288 T HN 0.186 nan 8.240 nan 0.000 0.445 289 G N 0.046 108.862 108.800 0.026 0.000 2.422 289 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 289 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 289 G C 1.976 176.691 174.900 -0.307 0.000 1.146 289 G CA 0.976 46.112 45.100 0.060 0.000 0.769 289 G HN 0.562 nan 8.290 nan 0.000 0.547 290 c N 0.272 118.512 118.600 -0.601 0.000 2.432 290 c HA 0.055 4.625 4.570 -0.000 0.000 0.277 290 c C 2.803 176.633 174.090 -0.432 0.000 1.249 290 c CA 1.733 57.426 56.329 -1.059 0.000 1.725 290 c CB -0.763 41.392 42.510 -0.591 0.000 2.028 290 c HN 0.545 nan 8.230 nan 0.000 0.477 291 K N 0.391 120.661 120.400 -0.217 0.000 2.032 291 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 291 K C 1.744 178.296 176.600 -0.081 0.000 1.048 291 K CA 2.263 58.482 56.287 -0.113 0.000 0.927 291 K CB -0.332 32.129 32.500 -0.066 0.000 0.712 291 K HN 0.473 nan 8.250 nan 0.000 0.441 292 N N -0.135 118.531 118.700 -0.057 0.000 2.188 292 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 292 N C 1.597 177.121 175.510 0.024 0.000 1.018 292 N CA 1.073 54.121 53.050 -0.004 0.000 0.858 292 N CB -0.465 38.041 38.487 0.032 0.000 0.989 292 N HN 0.315 nan 8.380 nan 0.000 0.426 293 Y N 1.510 121.750 120.300 -0.101 0.000 2.163 293 Y HA -0.010 4.540 4.550 -0.000 0.000 0.288 293 Y C 2.140 178.037 175.900 -0.004 0.000 1.136 293 Y CA 1.223 59.316 58.100 -0.011 0.000 1.147 293 Y CB -0.394 38.085 38.460 0.032 0.000 0.987 293 Y HN -0.057 nan 8.280 nan 0.000 0.509 294 I N 0.189 120.697 120.570 -0.102 0.000 2.226 294 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 294 I C 2.379 178.422 176.117 -0.124 0.000 1.100 294 I CA 1.877 63.097 61.300 -0.133 0.000 1.374 294 I CB -0.372 37.593 38.000 -0.058 0.000 1.057 294 I HN 0.241 nan 8.210 nan 0.000 0.413 295 E N 0.863 121.013 120.200 -0.083 0.000 2.110 295 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 295 E C 2.063 178.633 176.600 -0.049 0.000 0.988 295 E CA 1.397 57.768 56.400 -0.048 0.000 0.804 295 E CB -0.084 29.596 29.700 -0.033 0.000 0.745 295 E HN 0.318 nan 8.360 nan 0.000 0.458 296 Q N 0.387 120.137 119.800 -0.083 0.000 2.050 296 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 296 Q C 1.679 177.620 176.000 -0.098 0.000 0.980 296 Q CA 1.741 57.501 55.803 -0.072 0.000 0.840 296 Q CB -0.026 28.675 28.738 -0.060 0.000 0.898 296 Q HN 0.043 nan 8.270 nan 0.000 0.424 297 K N -0.040 120.226 120.400 -0.224 0.000 2.148 297 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 297 K C 1.913 178.519 176.600 0.010 0.000 1.050 297 K CA 1.073 57.263 56.287 -0.161 0.000 0.942 297 K CB -0.609 31.706 32.500 -0.308 0.000 0.724 297 K HN 0.304 nan 8.250 nan 0.000 0.446 298 A N 2.106 124.944 122.820 0.029 0.000 1.902 298 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 298 A C 1.945 179.692 177.584 0.270 0.000 1.181 298 A CA 1.542 53.680 52.037 0.169 0.000 0.623 298 A CB -0.401 18.670 19.000 0.118 0.000 0.818 298 A HN 0.255 nan 8.150 nan 0.000 0.443 299 N N 0.561 119.344 118.700 0.138 0.000 2.188 299 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 299 N C 1.080 176.657 175.510 0.113 0.000 1.018 299 N CA 1.473 54.599 53.050 0.127 0.000 0.858 299 N CB -0.447 38.068 38.487 0.047 0.000 0.989 299 N HN 0.424 nan 8.380 nan 0.000 0.426 300 D N 0.152 120.594 120.400 0.071 0.000 2.144 300 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 300 D C 1.706 178.009 176.300 0.006 0.000 0.984 300 D CA 0.490 54.508 54.000 0.030 0.000 0.834 300 D CB -0.409 40.402 40.800 0.017 0.000 0.955 300 D HN 0.239 nan 8.370 nan 0.000 0.465 301 F N 0.350 120.252 119.950 -0.080 0.000 2.102 301 F HA -0.224 4.302 4.527 -0.000 0.000 0.298 301 F C 2.057 177.721 175.800 -0.227 0.000 1.105 301 F CA 1.292 59.158 58.000 -0.224 0.000 1.239 301 F CB -0.583 38.248 39.000 -0.282 0.000 0.991 301 F HN -0.074 nan 8.300 nan 0.000 0.474 302 Y N 0.501 120.668 120.300 -0.221 0.000 2.293 302 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 302 Y C 2.647 178.397 175.900 -0.251 0.000 1.137 302 Y CA 1.886 59.817 58.100 -0.282 0.000 1.202 302 Y CB -0.975 37.461 38.460 -0.041 0.000 0.990 302 Y HN 0.039 nan 8.280 nan 0.000 0.537 303 T N -0.679 113.845 114.554 -0.050 0.000 2.821 303 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 303 T C 1.717 176.334 174.700 -0.137 0.000 1.046 303 T CA 1.617 63.679 62.100 -0.063 0.000 1.139 303 T CB -0.136 68.713 68.868 -0.031 0.000 0.871 303 T HN 0.235 nan 8.240 nan 0.000 0.454 304 E N 0.940 121.005 120.200 -0.224 0.000 2.107 304 E HA -0.025 4.324 4.350 -0.000 0.000 0.191 304 E C 1.959 178.376 176.600 -0.305 0.000 0.982 304 E CA 0.545 56.804 56.400 -0.235 0.000 0.809 304 E CB -0.512 29.043 29.700 -0.242 0.000 0.756 304 E HN 0.326 nan 8.360 nan 0.000 0.459 305 L N 1.157 122.072 121.223 -0.514 0.000 2.046 305 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 305 L C 2.291 179.022 176.870 -0.230 0.000 1.077 305 L CA 2.184 56.739 54.840 -0.475 0.000 0.747 305 L CB -0.587 41.021 42.059 -0.752 0.000 0.896 305 L HN 0.124 nan 8.230 nan 0.000 0.432 306 K N -0.296 120.004 120.400 -0.167 0.000 2.063 306 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 306 K C 2.338 178.896 176.600 -0.071 0.000 1.048 306 K CA 1.947 58.187 56.287 -0.077 0.000 0.928 306 K CB -0.220 32.256 32.500 -0.041 0.000 0.713 306 K HN 0.340 nan 8.250 nan 0.000 0.442 307 K N 0.490 120.840 120.400 -0.084 0.000 2.057 307 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 307 K C 2.138 178.706 176.600 -0.053 0.000 1.049 307 K CA 1.728 57.980 56.287 -0.059 0.000 0.931 307 K CB 0.046 32.511 32.500 -0.059 0.000 0.714 307 K HN 0.286 nan 8.250 nan 0.000 0.440 308 Q N -0.160 119.596 119.800 -0.074 0.000 2.230 308 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 308 Q C 1.551 177.525 176.000 -0.044 0.000 0.963 308 Q CA 1.247 57.017 55.803 -0.055 0.000 0.866 308 Q CB 0.224 28.921 28.738 -0.069 0.000 0.931 308 Q HN 0.447 nan 8.270 nan 0.000 0.452 309 E N -0.549 119.620 120.200 -0.052 0.000 2.276 309 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 309 E C 1.431 178.018 176.600 -0.023 0.000 0.983 309 E CA 1.409 57.789 56.400 -0.035 0.000 0.861 309 E CB 0.499 30.176 29.700 -0.037 0.000 0.817 309 E HN 0.333 nan 8.360 nan 0.000 0.485 310 T N -2.926 111.614 114.554 -0.024 0.000 3.016 310 T HA 0.247 4.596 4.350 -0.000 0.000 0.271 310 T C 0.724 175.415 174.700 -0.014 0.000 0.968 310 T CA -0.051 62.040 62.100 -0.016 0.000 0.891 310 T CB 0.806 69.665 68.868 -0.014 0.000 1.149 310 T HN 0.055 nan 8.240 nan 0.000 0.524 311 G N 0.000 108.790 108.800 -0.017 0.000 5.446 311 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 311 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 311 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925