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 2izw_1_B DATA FIRST_RESID 57 DATA SEQUENCE TQYGDITPAK NSGSLVRVTS SATAGTEVSG TVLFNVRNAT ELPWLSGQGS DATA SEQUENCE RYSKYRVRYA HFTWEPIVGS NTNGEVAMAM LYDVADVTSI TIERLMQTRG DATA SEQUENCE GTWGPIWSPT RKRLSYDPEH ASLPWYLSGV SSGAAAGNIQ TPFQIAWAAQ DATA SEQUENCE SSLVSTTLGR IMAEYLVELT DPVDVTINQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.746 174.700 0.077 0.000 1.109 57 T CA 0.000 62.135 62.100 0.058 0.000 1.349 57 T CB 0.000 68.904 68.868 0.061 0.000 0.612 58 Q N 0.826 120.672 119.800 0.075 0.000 2.382 58 Q HA 0.333 4.673 4.340 0.000 0.000 0.229 58 Q C -0.399 175.695 176.000 0.156 0.000 1.006 58 Q CA -0.450 55.418 55.803 0.109 0.000 0.916 58 Q CB 0.417 29.209 28.738 0.091 0.000 1.235 58 Q HN 0.715 nan 8.270 nan 0.000 0.512 59 Y N -0.232 120.091 120.300 0.039 0.000 2.597 59 Y HA 0.226 4.776 4.550 0.000 0.000 0.336 59 Y C 1.248 177.175 175.900 0.046 0.000 1.216 59 Y CA 1.736 59.863 58.100 0.045 0.000 1.463 59 Y CB 0.174 38.658 38.460 0.041 0.000 1.303 59 Y HN 0.796 nan 8.280 nan 0.000 0.576 60 G N 3.977 112.557 108.800 -0.367 0.000 2.308 60 G HA2 -0.337 3.623 3.960 0.000 0.000 0.221 60 G HA3 -0.337 3.623 3.960 0.000 0.000 0.221 60 G C 0.970 175.807 174.900 -0.105 0.000 1.032 60 G CA 0.404 45.296 45.100 -0.347 0.000 0.623 60 G HN 0.589 nan 8.290 nan 0.000 0.506 61 D N 0.514 120.896 120.400 -0.030 0.000 2.228 61 D HA 0.056 4.696 4.640 0.000 0.000 0.203 61 D C 1.216 177.520 176.300 0.007 0.000 0.988 61 D CA 1.143 55.141 54.000 -0.003 0.000 0.864 61 D CB 0.148 40.953 40.800 0.008 0.000 0.928 61 D HN 0.571 nan 8.370 nan 0.000 0.469 62 I N 0.056 120.646 120.570 0.034 0.000 2.436 62 I HA 0.176 4.346 4.170 0.000 0.000 0.289 62 I C -0.454 175.684 176.117 0.036 0.000 1.010 62 I CA -0.379 60.963 61.300 0.070 0.000 1.098 62 I CB 2.210 40.319 38.000 0.182 0.000 1.266 62 I HN -0.328 nan 8.210 nan 0.000 0.434 63 T N 7.571 122.111 114.554 -0.023 0.000 2.756 63 T HA 0.361 4.711 4.350 0.000 0.000 0.290 63 T C -2.501 172.186 174.700 -0.023 0.000 0.985 63 T CA -1.271 60.798 62.100 -0.053 0.000 0.955 63 T CB 1.314 70.097 68.868 -0.141 0.000 0.930 63 T HN 0.354 nan 8.240 nan 0.000 0.451 64 P HA 0.481 nan 4.420 nan 0.000 0.285 64 P C -1.404 175.961 177.300 0.108 0.000 1.259 64 P CA -0.669 62.483 63.100 0.087 0.000 0.794 64 P CB 1.037 32.802 31.700 0.109 0.000 0.940 65 A N 3.828 126.736 122.820 0.147 0.000 2.399 65 A HA 0.383 4.703 4.320 0.000 0.000 0.327 65 A C -0.009 177.730 177.584 0.258 0.000 1.367 65 A CA -0.672 51.537 52.037 0.287 0.000 0.842 65 A CB 0.283 19.465 19.000 0.303 0.000 1.142 65 A HN 0.490 nan 8.150 nan 0.000 0.495 66 K N 2.638 123.113 120.400 0.124 0.000 2.235 66 K HA 0.534 4.854 4.320 0.000 0.000 0.266 66 K C -0.882 175.511 176.600 -0.345 0.000 0.980 66 K CA -0.416 55.802 56.287 -0.115 0.000 0.849 66 K CB 0.680 33.153 32.500 -0.046 0.000 1.098 66 K HN 0.763 nan 8.250 nan 0.000 0.445 67 N N 0.729 118.989 118.700 -0.733 0.000 3.413 67 N HA 0.226 4.966 4.740 0.000 0.000 0.273 67 N C -1.941 172.949 175.510 -1.033 0.000 1.458 67 N CA -0.255 52.281 53.050 -0.857 0.000 0.860 67 N CB 1.347 39.127 38.487 -1.178 0.000 1.556 67 N HN 0.622 nan 8.380 nan 0.000 0.475 68 S N -1.100 114.233 115.700 -0.612 0.000 2.794 68 S HA 1.000 5.470 4.470 0.000 0.000 0.299 68 S C -0.139 174.428 174.600 -0.056 0.000 1.179 68 S CA -0.067 57.963 58.200 -0.282 0.000 0.838 68 S CB 1.538 64.636 63.200 -0.170 0.000 1.206 68 S HN 1.226 nan 8.310 nan 0.000 0.523 69 G N -0.150 108.691 108.800 0.069 0.000 2.328 69 G HA2 0.415 4.375 3.960 0.000 0.000 0.299 69 G HA3 0.415 4.375 3.960 0.000 0.000 0.299 69 G C -1.220 173.736 174.900 0.094 0.000 1.435 69 G CA -0.267 44.875 45.100 0.071 0.000 0.865 69 G HN 1.107 nan 8.290 nan 0.000 0.601 70 S N -0.219 115.512 115.700 0.050 0.000 2.481 70 S HA 0.361 4.831 4.470 0.000 0.000 0.276 70 S C 1.562 176.197 174.600 0.059 0.000 1.247 70 S CA -0.585 57.634 58.200 0.032 0.000 1.053 70 S CB 0.339 63.532 63.200 -0.013 0.000 0.925 70 S HN 0.519 nan 8.310 nan 0.000 0.491 71 L N 5.093 126.368 121.223 0.086 0.000 2.034 71 L HA 0.147 4.487 4.340 0.000 0.000 0.203 71 L C 0.589 177.473 176.870 0.024 0.000 1.074 71 L CA 0.991 55.886 54.840 0.092 0.000 0.748 71 L CB -0.016 42.141 42.059 0.163 0.000 0.905 71 L HN 0.701 nan 8.230 nan 0.000 0.439 72 V N -3.513 116.386 119.914 -0.026 0.000 3.147 72 V HA 0.467 4.587 4.120 0.000 0.000 0.306 72 V C -0.644 175.378 176.094 -0.120 0.000 1.209 72 V CA -1.089 61.166 62.300 -0.075 0.000 1.023 72 V CB 2.150 33.894 31.823 -0.131 0.000 1.059 72 V HN 0.130 nan 8.190 nan 0.000 0.435 73 R N 1.412 121.851 120.500 -0.101 0.000 2.265 73 R HA 0.733 5.073 4.340 0.000 0.000 0.328 73 R C -1.336 174.895 176.300 -0.116 0.000 0.969 73 R CA -0.476 55.568 56.100 -0.093 0.000 0.832 73 R CB 1.688 31.960 30.300 -0.047 0.000 1.139 73 R HN 0.779 nan 8.270 nan 0.000 0.457 74 V N 4.112 123.957 119.914 -0.114 0.000 2.368 74 V HA 0.188 4.308 4.120 0.000 0.000 0.266 74 V C 0.404 176.520 176.094 0.036 0.000 1.045 74 V CA -0.256 61.957 62.300 -0.145 0.000 0.899 74 V CB 1.248 32.954 31.823 -0.195 0.000 1.006 74 V HN 0.748 nan 8.190 nan 0.000 0.470 75 T N 3.517 118.107 114.554 0.060 0.000 2.829 75 T HA 0.493 4.843 4.350 0.000 0.000 0.280 75 T C 0.299 175.068 174.700 0.115 0.000 0.999 75 T CA -0.334 61.818 62.100 0.087 0.000 0.983 75 T CB 1.377 70.285 68.868 0.067 0.000 0.968 75 T HN 0.831 nan 8.240 nan 0.000 0.446 76 S N 3.891 119.652 115.700 0.101 0.000 2.576 76 S HA 0.314 4.784 4.470 0.000 0.000 0.272 76 S C 0.646 175.297 174.600 0.085 0.000 1.352 76 S CA -0.676 57.582 58.200 0.097 0.000 1.021 76 S CB 0.632 63.880 63.200 0.080 0.000 0.887 76 S HN 0.875 nan 8.310 nan 0.000 0.542 77 S N 0.423 116.171 115.700 0.079 0.000 2.579 77 S HA 0.409 4.879 4.470 0.000 0.000 0.275 77 S C 1.371 176.001 174.600 0.051 0.000 1.345 77 S CA -0.238 57.999 58.200 0.063 0.000 1.031 77 S CB 0.234 63.466 63.200 0.054 0.000 0.892 77 S HN 1.094 nan 8.310 nan 0.000 0.529 78 A N 3.317 126.163 122.820 0.043 0.000 2.067 78 A HA 0.111 4.431 4.320 0.000 0.000 0.219 78 A C 1.047 178.650 177.584 0.031 0.000 1.158 78 A CA 1.085 53.143 52.037 0.036 0.000 0.661 78 A CB -0.619 18.399 19.000 0.031 0.000 0.801 78 A HN 0.759 nan 8.150 nan 0.000 0.452 79 T N 1.433 116.006 114.554 0.031 0.000 2.753 79 T HA 0.567 4.917 4.350 0.000 0.000 0.297 79 T C 0.218 174.937 174.700 0.031 0.000 0.981 79 T CA 0.016 62.132 62.100 0.028 0.000 0.956 79 T CB 1.142 70.024 68.868 0.024 0.000 0.936 79 T HN 0.558 nan 8.240 nan 0.000 0.463 80 A N 2.453 125.292 122.820 0.031 0.000 2.603 80 A HA 0.439 4.759 4.320 0.000 0.000 0.235 80 A C 1.656 179.261 177.584 0.034 0.000 1.035 80 A CA 0.489 52.547 52.037 0.034 0.000 0.755 80 A CB -0.838 18.181 19.000 0.031 0.000 0.954 80 A HN 1.839 nan 8.150 nan 0.000 0.511 81 G N 2.106 110.930 108.800 0.040 0.000 2.153 81 G HA2 -0.200 3.760 3.960 0.000 0.000 0.252 81 G HA3 -0.200 3.760 3.960 0.000 0.000 0.252 81 G C 0.326 175.249 174.900 0.037 0.000 0.994 81 G CA 0.681 45.805 45.100 0.040 0.000 0.698 81 G HN 1.321 nan 8.290 nan 0.000 0.521 82 T N 1.195 115.772 114.554 0.038 0.000 2.744 82 T HA 0.444 4.794 4.350 0.000 0.000 0.291 82 T C 0.391 175.114 174.700 0.038 0.000 0.957 82 T CA -0.419 61.700 62.100 0.032 0.000 1.002 82 T CB 1.528 70.413 68.868 0.028 0.000 0.919 82 T HN 0.379 nan 8.240 nan 0.000 0.468 83 E N 1.827 122.045 120.200 0.030 0.000 2.481 83 E HA 0.162 4.513 4.350 0.000 0.000 0.263 83 E C -0.576 176.040 176.600 0.026 0.000 0.992 83 E CA 0.073 56.492 56.400 0.031 0.000 0.938 83 E CB 0.597 30.304 29.700 0.011 0.000 0.933 83 E HN 0.272 nan 8.360 nan 0.000 0.453 84 V N 2.886 122.833 119.914 0.055 0.000 2.487 84 V HA 0.242 4.362 4.120 0.000 0.000 0.298 84 V C -0.133 175.892 176.094 -0.116 0.000 1.028 84 V CA -0.614 61.719 62.300 0.055 0.000 0.860 84 V CB 1.925 33.876 31.823 0.212 0.000 0.991 84 V HN 0.601 nan 8.190 nan 0.000 0.427 85 S N 2.043 117.529 115.700 -0.357 0.000 2.739 85 S HA 0.996 5.466 4.470 0.000 0.000 0.306 85 S C 0.189 174.009 174.600 -1.301 0.000 1.115 85 S CA -0.281 57.452 58.200 -0.779 0.000 0.985 85 S CB 2.053 64.989 63.200 -0.440 0.000 1.133 85 S HN 1.294 nan 8.310 nan 0.000 0.541 86 G N -0.449 107.407 108.800 -1.573 0.000 2.489 86 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 86 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 86 G C -1.568 172.871 174.900 -0.767 0.000 1.487 86 G CA -0.418 43.978 45.100 -1.172 0.000 0.795 86 G HN 0.728 nan 8.290 nan 0.000 0.513 87 T N -1.020 113.421 114.554 -0.189 0.000 3.032 87 T HA 0.599 4.949 4.350 0.000 0.000 0.312 87 T C -1.405 173.340 174.700 0.075 0.000 1.078 87 T CA -0.359 61.707 62.100 -0.057 0.000 1.028 87 T CB 1.609 70.423 68.868 -0.089 0.000 1.091 87 T HN 0.955 nan 8.240 nan 0.000 0.457 88 V N 5.659 125.626 119.914 0.087 0.000 2.487 88 V HA 0.563 4.683 4.120 0.000 0.000 0.298 88 V C -0.597 175.464 176.094 -0.056 0.000 1.028 88 V CA -0.903 61.425 62.300 0.048 0.000 0.860 88 V CB 1.540 33.417 31.823 0.091 0.000 0.991 88 V HN 0.788 nan 8.190 nan 0.000 0.427 89 L N 4.551 125.718 121.223 -0.093 0.000 2.305 89 L HA 0.407 4.747 4.340 0.000 0.000 0.281 89 L C -0.315 176.402 176.870 -0.254 0.000 1.085 89 L CA 0.219 54.958 54.840 -0.168 0.000 0.813 89 L CB 0.542 42.522 42.059 -0.132 0.000 1.157 89 L HN 0.564 nan 8.230 nan 0.000 0.436 90 F N 4.294 123.905 119.950 -0.566 0.000 2.423 90 F HA 0.350 4.877 4.527 0.000 0.000 0.356 90 F C 0.382 175.909 175.800 -0.455 0.000 1.170 90 F CA 0.032 57.651 58.000 -0.635 0.000 1.163 90 F CB -0.221 38.014 39.000 -1.276 0.000 1.318 90 F HN 0.567 nan 8.300 nan 0.000 0.569 91 N N 2.084 120.410 118.700 -0.622 0.000 2.380 91 N HA 0.359 5.099 4.740 0.000 0.000 0.290 91 N C 0.250 175.387 175.510 -0.622 0.000 1.236 91 N CA -0.871 51.901 53.050 -0.463 0.000 0.780 91 N CB 2.204 40.520 38.487 -0.285 0.000 1.438 91 N HN 0.248 nan 8.380 nan 0.000 0.491 92 V N -1.387 118.125 119.914 -0.670 0.000 3.623 92 V HA 0.264 4.384 4.120 0.000 0.000 0.271 92 V C 1.012 176.894 176.094 -0.352 0.000 1.248 92 V CA 0.776 62.721 62.300 -0.591 0.000 1.156 92 V CB -0.357 31.024 31.823 -0.736 0.000 0.870 92 V HN 0.567 nan 8.190 nan 0.000 0.453 93 R N 1.115 121.440 120.500 -0.293 0.000 2.472 93 R HA 0.287 4.627 4.340 0.000 0.000 0.279 93 R C 0.421 176.624 176.300 -0.161 0.000 0.953 93 R CA 0.080 56.073 56.100 -0.179 0.000 1.088 93 R CB -0.557 29.675 30.300 -0.112 0.000 1.197 93 R HN 0.633 nan 8.270 nan 0.000 0.536 94 N N 1.075 119.648 118.700 -0.211 0.000 2.968 94 N HA 0.113 4.853 4.740 0.000 0.000 0.271 94 N C 0.896 176.323 175.510 -0.138 0.000 1.174 94 N CA 0.009 52.958 53.050 -0.168 0.000 1.096 94 N CB 0.750 39.113 38.487 -0.207 0.000 1.403 94 N HN 0.072 nan 8.380 nan 0.000 0.522 95 A N 1.605 124.364 122.820 -0.101 0.000 2.125 95 A HA -0.125 4.195 4.320 0.000 0.000 0.219 95 A C 1.929 179.483 177.584 -0.050 0.000 1.156 95 A CA 1.583 53.575 52.037 -0.074 0.000 0.671 95 A CB -0.535 18.429 19.000 -0.060 0.000 0.794 95 A HN 0.615 nan 8.150 nan 0.000 0.459 96 T N -0.097 114.428 114.554 -0.047 0.000 2.851 96 T HA -0.065 4.285 4.350 0.000 0.000 0.262 96 T C 1.503 176.191 174.700 -0.021 0.000 1.043 96 T CA 1.656 63.741 62.100 -0.026 0.000 1.140 96 T CB -0.117 68.740 68.868 -0.018 0.000 0.872 96 T HN 0.742 nan 8.240 nan 0.000 0.446 97 E N 0.170 120.348 120.200 -0.038 0.000 2.490 97 E HA 0.291 4.641 4.350 0.000 0.000 0.209 97 E C 0.206 176.781 176.600 -0.041 0.000 0.971 97 E CA 0.085 56.468 56.400 -0.027 0.000 0.988 97 E CB 0.520 30.207 29.700 -0.023 0.000 1.029 97 E HN 0.303 nan 8.360 nan 0.000 0.496 98 L N 1.167 122.338 121.223 -0.085 0.000 2.678 98 L HA 0.286 4.626 4.340 0.000 0.000 0.250 98 L C -2.212 174.631 176.870 -0.046 0.000 1.455 98 L CA -1.388 53.390 54.840 -0.103 0.000 0.823 98 L CB 1.027 42.901 42.059 -0.308 0.000 1.107 98 L HN -0.095 nan 8.230 nan 0.000 0.514 99 P HA -0.232 nan 4.420 nan 0.000 0.212 99 P C 1.405 178.747 177.300 0.070 0.000 1.178 99 P CA 1.399 64.521 63.100 0.036 0.000 0.915 99 P CB 0.137 31.877 31.700 0.067 0.000 0.788 100 W N -0.015 121.277 121.300 -0.014 0.000 2.305 100 W HA -0.212 4.448 4.660 0.000 0.000 0.308 100 W C 2.115 178.634 176.519 0.001 0.000 1.226 100 W CA 1.449 58.801 57.345 0.012 0.000 1.253 100 W CB -0.882 28.610 29.460 0.054 0.000 1.146 100 W HN -0.160 nan 8.180 nan 0.000 0.507 101 L N 0.057 121.402 121.223 0.203 0.000 2.044 101 L HA -0.161 4.179 4.340 0.000 0.000 0.205 101 L C 2.307 179.065 176.870 -0.186 0.000 1.075 101 L CA 2.259 57.094 54.840 -0.007 0.000 0.747 101 L CB -1.412 40.577 42.059 -0.117 0.000 0.903 101 L HN -0.080 nan 8.230 nan 0.000 0.435 102 S N 0.159 115.760 115.700 -0.166 0.000 2.387 102 S HA -0.159 4.311 4.470 0.000 0.000 0.230 102 S C 1.812 176.319 174.600 -0.155 0.000 1.035 102 S CA 1.135 59.233 58.200 -0.169 0.000 1.014 102 S CB -0.635 62.485 63.200 -0.133 0.000 0.836 102 S HN 0.670 nan 8.310 nan 0.000 0.466 103 G N 0.357 109.052 108.800 -0.175 0.000 2.535 103 G HA2 -0.149 3.812 3.960 0.000 0.000 0.218 103 G HA3 -0.149 3.812 3.960 0.000 0.000 0.218 103 G C 1.216 176.011 174.900 -0.175 0.000 1.122 103 G CA 0.386 45.380 45.100 -0.177 0.000 0.769 103 G HN 0.526 nan 8.290 nan 0.000 0.549 104 Q N -0.875 118.816 119.800 -0.183 0.000 2.471 104 Q HA 0.146 4.486 4.340 0.000 0.000 0.241 104 Q C 2.775 178.801 176.000 0.043 0.000 0.886 104 Q CA 0.367 56.130 55.803 -0.066 0.000 0.953 104 Q CB 0.059 28.714 28.738 -0.139 0.000 1.108 104 Q HN 0.340 nan 8.270 nan 0.000 0.575 105 G N 1.963 110.715 108.800 -0.081 0.000 2.469 105 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 105 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 105 G C 1.644 176.538 174.900 -0.009 0.000 1.150 105 G CA 1.547 46.595 45.100 -0.087 0.000 0.763 105 G HN 0.451 nan 8.290 nan 0.000 0.561 106 S N 1.306 116.978 115.700 -0.046 0.000 2.402 106 S HA -0.194 4.276 4.470 0.000 0.000 0.233 106 S C 2.030 176.604 174.600 -0.043 0.000 1.030 106 S CA 1.535 59.709 58.200 -0.044 0.000 1.003 106 S CB -0.311 62.851 63.200 -0.065 0.000 0.813 106 S HN 0.714 nan 8.310 nan 0.000 0.477 107 R N -0.524 119.947 120.500 -0.049 0.000 2.427 107 R HA 0.353 4.693 4.340 0.000 0.000 0.262 107 R C -0.883 175.219 176.300 -0.331 0.000 0.943 107 R CA -0.374 55.621 56.100 -0.175 0.000 1.081 107 R CB -0.236 29.920 30.300 -0.241 0.000 1.166 107 R HN 0.447 nan 8.270 nan 0.000 0.534 108 Y N -0.898 119.379 120.300 -0.038 0.000 2.512 108 Y HA 0.316 4.866 4.550 0.000 0.000 0.348 108 Y C 0.968 176.879 175.900 0.017 0.000 0.990 108 Y CA -0.773 57.320 58.100 -0.012 0.000 1.033 108 Y CB 2.602 41.066 38.460 0.008 0.000 1.259 108 Y HN -0.171 nan 8.280 nan 0.000 0.461 109 S N 0.959 116.769 115.700 0.183 0.000 2.336 109 S HA 0.061 4.531 4.470 0.000 0.000 0.216 109 S C 0.171 174.887 174.600 0.193 0.000 1.032 109 S CA 0.901 59.178 58.200 0.129 0.000 0.973 109 S CB 0.037 63.273 63.200 0.059 0.000 0.888 109 S HN 0.495 nan 8.310 nan 0.000 0.455 110 K N -0.331 120.189 120.400 0.200 0.000 2.313 110 K HA 0.624 4.944 4.320 0.000 0.000 0.235 110 K C -1.203 175.681 176.600 0.473 0.000 1.035 110 K CA -0.831 55.623 56.287 0.277 0.000 0.868 110 K CB 1.744 34.303 32.500 0.099 0.000 1.232 110 K HN 0.396 nan 8.250 nan 0.000 0.459 111 Y N -1.989 118.592 120.300 0.468 0.000 2.774 111 Y HA 0.505 5.055 4.550 0.000 0.000 0.346 111 Y C -2.003 174.213 175.900 0.527 0.000 1.222 111 Y CA -1.506 56.907 58.100 0.521 0.000 1.088 111 Y CB 0.987 39.590 38.460 0.238 0.000 1.354 111 Y HN 0.681 nan 8.280 nan 0.000 0.455 112 R N 0.502 121.167 120.500 0.276 0.000 2.707 112 R HA 0.822 5.162 4.340 0.000 0.000 0.272 112 R C -2.419 173.980 176.300 0.166 0.000 1.011 112 R CA -1.198 54.884 56.100 -0.031 0.000 0.893 112 R CB 2.033 32.009 30.300 -0.539 0.000 1.233 112 R HN 0.527 nan 8.270 nan 0.000 0.464 113 V N 3.154 123.175 119.914 0.178 0.000 2.364 113 V HA 0.238 4.358 4.120 0.000 0.000 0.272 113 V C 0.925 177.147 176.094 0.213 0.000 1.036 113 V CA -0.580 61.852 62.300 0.220 0.000 0.880 113 V CB 1.043 32.952 31.823 0.144 0.000 0.991 113 V HN 0.751 nan 8.190 nan 0.000 0.460 114 R N 4.335 124.902 120.500 0.112 0.000 2.062 114 R HA 0.032 4.372 4.340 0.000 0.000 0.229 114 R C 0.044 176.458 176.300 0.191 0.000 1.128 114 R CA 1.404 57.569 56.100 0.108 0.000 0.960 114 R CB 0.047 30.391 30.300 0.074 0.000 0.855 114 R HN 0.798 nan 8.270 nan 0.000 0.432 115 Y N -4.174 116.175 120.300 0.081 0.000 2.604 115 Y HA 0.687 5.237 4.550 0.000 0.000 0.331 115 Y C -1.967 173.819 175.900 -0.189 0.000 1.158 115 Y CA -1.800 56.266 58.100 -0.058 0.000 1.056 115 Y CB 0.686 39.072 38.460 -0.123 0.000 1.330 115 Y HN 0.010 nan 8.280 nan 0.000 0.457 116 A N 2.739 125.442 122.820 -0.195 0.000 2.491 116 A HA 0.688 5.008 4.320 0.000 0.000 0.293 116 A C -2.183 174.964 177.584 -0.729 0.000 1.047 116 A CA -0.661 51.102 52.037 -0.457 0.000 0.735 116 A CB 0.898 19.621 19.000 -0.461 0.000 1.281 116 A HN 0.863 nan 8.150 nan 0.000 0.398 117 H N 1.585 120.384 119.070 -0.451 0.000 2.529 117 H HA 0.620 5.176 4.556 0.000 0.000 0.348 117 H C -1.433 173.486 175.328 -0.681 0.000 1.079 117 H CA -0.493 55.312 56.048 -0.405 0.000 1.198 117 H CB 1.318 31.000 29.762 -0.133 0.000 1.521 117 H HN 0.518 nan 8.280 nan 0.000 0.514 118 F N 0.695 120.772 119.950 0.212 0.000 2.480 118 F HA 0.481 5.008 4.527 0.000 0.000 0.329 118 F C 0.865 176.757 175.800 0.152 0.000 1.091 118 F CA -0.664 57.443 58.000 0.178 0.000 0.972 118 F CB 2.398 41.499 39.000 0.170 0.000 1.150 118 F HN 0.374 nan 8.300 nan 0.000 0.467 119 T N 1.907 116.635 114.554 0.290 0.000 2.868 119 T HA 0.247 4.597 4.350 0.000 0.000 0.306 119 T C -2.017 172.819 174.700 0.227 0.000 1.224 119 T CA -0.631 61.594 62.100 0.208 0.000 1.012 119 T CB 1.206 70.138 68.868 0.107 0.000 1.221 119 T HN 0.687 nan 8.240 nan 0.000 0.499 120 W N 4.044 125.355 121.300 0.017 0.000 2.338 120 W HA 0.549 5.209 4.660 0.000 0.000 0.307 120 W C -0.788 175.708 176.519 -0.037 0.000 1.167 120 W CA -0.542 56.787 57.345 -0.027 0.000 1.208 120 W CB 1.206 30.626 29.460 -0.066 0.000 1.228 120 W HN 0.799 nan 8.180 nan 0.000 0.499 121 E N 9.157 128.815 120.200 -0.904 0.000 2.121 121 E HA 0.343 4.693 4.350 0.000 0.000 0.255 121 E C -2.494 173.376 176.600 -1.217 0.000 0.906 121 E CA -2.825 53.095 56.400 -0.800 0.000 0.745 121 E CB 1.131 30.553 29.700 -0.462 0.000 1.155 121 E HN 0.074 nan 8.360 nan 0.000 0.424 122 P HA 0.163 nan 4.420 nan 0.000 0.278 122 P C 0.319 177.481 177.300 -0.231 0.000 1.238 122 P CA -0.255 62.566 63.100 -0.465 0.000 0.794 122 P CB 1.154 32.875 31.700 0.035 0.000 0.955 123 I N 0.108 120.608 120.570 -0.116 0.000 3.994 123 I HA 0.262 4.432 4.170 0.000 0.000 0.323 123 I C -0.233 175.893 176.117 0.015 0.000 1.501 123 I CA -0.629 60.634 61.300 -0.063 0.000 1.112 123 I CB 0.794 38.740 38.000 -0.091 0.000 1.254 123 I HN -0.023 nan 8.210 nan 0.000 0.495 124 V N -1.104 118.856 119.914 0.077 0.000 2.715 124 V HA 0.945 5.065 4.120 0.000 0.000 0.310 124 V C 0.817 176.988 176.094 0.128 0.000 1.054 124 V CA -0.279 62.082 62.300 0.102 0.000 0.928 124 V CB 0.886 32.790 31.823 0.135 0.000 1.007 124 V HN 0.157 nan 8.190 nan 0.000 0.437 125 G N 1.971 110.822 108.800 0.085 0.000 2.664 125 G HA2 0.296 4.257 3.960 0.000 0.000 0.242 125 G HA3 0.296 4.257 3.960 0.000 0.000 0.242 125 G C 1.112 176.045 174.900 0.054 0.000 1.225 125 G CA 0.227 45.360 45.100 0.055 0.000 0.849 125 G HN 1.681 nan 8.290 nan 0.000 0.581 126 S N 0.013 115.664 115.700 -0.082 0.000 2.419 126 S HA -0.233 4.237 4.470 0.000 0.000 0.235 126 S C 1.751 176.136 174.600 -0.360 0.000 1.019 126 S CA 1.659 59.623 58.200 -0.393 0.000 0.982 126 S CB -0.474 62.433 63.200 -0.488 0.000 0.789 126 S HN 0.765 nan 8.310 nan 0.000 0.490 127 N N 1.018 119.630 118.700 -0.147 0.000 2.515 127 N HA 0.048 4.788 4.740 0.000 0.000 0.185 127 N C 0.070 175.587 175.510 0.011 0.000 1.109 127 N CA 0.554 53.556 53.050 -0.079 0.000 0.903 127 N CB -0.839 37.617 38.487 -0.051 0.000 0.969 127 N HN 0.209 nan 8.380 nan 0.000 0.450 128 T N 1.485 116.082 114.554 0.072 0.000 2.940 128 T HA 0.029 4.379 4.350 0.000 0.000 0.309 128 T C -0.029 174.769 174.700 0.164 0.000 1.056 128 T CA -0.033 62.143 62.100 0.127 0.000 1.137 128 T CB 0.247 69.218 68.868 0.171 0.000 0.976 128 T HN 0.253 nan 8.240 nan 0.000 0.547 129 N N 2.405 121.176 118.700 0.119 0.000 3.044 129 N HA 0.419 5.159 4.740 0.000 0.000 0.254 129 N C 0.110 175.674 175.510 0.090 0.000 1.253 129 N CA -0.273 52.845 53.050 0.112 0.000 0.944 129 N CB 1.386 39.922 38.487 0.083 0.000 1.217 129 N HN 0.815 nan 8.380 nan 0.000 0.498 130 G N 0.183 109.031 108.800 0.080 0.000 2.708 130 G HA2 0.615 4.575 3.960 0.000 0.000 0.289 130 G HA3 0.615 4.575 3.960 0.000 0.000 0.289 130 G C -1.348 173.501 174.900 -0.085 0.000 1.416 130 G CA -0.663 44.445 45.100 0.015 0.000 0.829 130 G HN 0.292 nan 8.290 nan 0.000 0.480 131 E N -1.585 118.536 120.200 -0.131 0.000 2.393 131 E HA 0.739 5.089 4.350 0.000 0.000 0.273 131 E C -1.533 174.868 176.600 -0.332 0.000 0.918 131 E CA -0.953 55.276 56.400 -0.284 0.000 0.773 131 E CB 2.587 32.270 29.700 -0.029 0.000 1.275 131 E HN 0.407 nan 8.360 nan 0.000 0.451 132 V N -0.310 119.286 119.914 -0.530 0.000 3.078 132 V HA 0.903 5.023 4.120 0.000 0.000 0.311 132 V C -0.890 175.037 176.094 -0.278 0.000 1.138 132 V CA -0.518 61.488 62.300 -0.491 0.000 1.007 132 V CB 1.692 32.896 31.823 -1.031 0.000 1.045 132 V HN 1.019 nan 8.190 nan 0.000 0.432 133 A N 3.320 126.095 122.820 -0.075 0.000 2.574 133 A HA 0.999 5.319 4.320 0.000 0.000 0.297 133 A C -1.240 176.415 177.584 0.118 0.000 1.062 133 A CA -0.569 51.512 52.037 0.074 0.000 0.686 133 A CB 2.026 21.139 19.000 0.188 0.000 1.285 133 A HN 0.799 nan 8.150 nan 0.000 0.403 134 M N 0.449 120.125 119.600 0.126 0.000 2.575 134 M HA 0.807 5.287 4.480 0.000 0.000 0.284 134 M C -0.316 176.051 176.300 0.113 0.000 1.253 134 M CA -0.318 55.071 55.300 0.148 0.000 0.861 134 M CB 2.612 35.310 32.600 0.162 0.000 1.733 134 M HN 1.448 nan 8.290 nan 0.000 0.462 135 A N 1.457 124.329 122.820 0.087 0.000 2.564 135 A HA 0.905 5.225 4.320 0.000 0.000 0.291 135 A C -2.012 175.587 177.584 0.026 0.000 1.102 135 A CA -0.754 51.324 52.037 0.067 0.000 0.660 135 A CB 1.936 20.973 19.000 0.062 0.000 1.283 135 A HN 0.843 nan 8.150 nan 0.000 0.430 136 M N 1.265 120.875 119.600 0.017 0.000 2.294 136 M HA 0.571 5.051 4.480 0.000 0.000 0.335 136 M C -1.407 174.794 176.300 -0.165 0.000 1.079 136 M CA -0.367 54.874 55.300 -0.098 0.000 0.982 136 M CB 1.271 33.784 32.600 -0.144 0.000 1.651 136 M HN 0.628 nan 8.290 nan 0.000 0.437 137 L N 2.983 124.049 121.223 -0.262 0.000 2.322 137 L HA 0.440 4.780 4.340 0.000 0.000 0.269 137 L C -0.986 175.625 176.870 -0.431 0.000 1.012 137 L CA -0.549 54.185 54.840 -0.178 0.000 0.815 137 L CB 1.657 43.692 42.059 -0.041 0.000 1.295 137 L HN 0.739 nan 8.230 nan 0.000 0.438 138 Y N -1.533 118.845 120.300 0.130 0.000 2.626 138 Y HA 0.271 4.821 4.550 0.000 0.000 0.248 138 Y C -0.248 175.722 175.900 0.116 0.000 1.147 138 Y CA -0.765 57.428 58.100 0.156 0.000 1.219 138 Y CB 0.633 39.193 38.460 0.166 0.000 1.279 138 Y HN 0.357 nan 8.280 nan 0.000 0.541 139 D N -0.169 120.337 120.400 0.177 0.000 2.492 139 D HA 0.279 4.919 4.640 0.000 0.000 0.248 139 D C 0.788 177.129 176.300 0.068 0.000 1.101 139 D CA -0.187 53.887 54.000 0.123 0.000 0.840 139 D CB 2.391 43.254 40.800 0.105 0.000 1.209 139 D HN -0.074 nan 8.370 nan 0.000 0.524 140 V N 3.357 123.306 119.914 0.058 0.000 2.720 140 V HA -0.141 3.979 4.120 0.000 0.000 0.256 140 V C 2.263 178.368 176.094 0.018 0.000 1.082 140 V CA 1.971 64.287 62.300 0.027 0.000 1.101 140 V CB -0.591 31.250 31.823 0.030 0.000 0.693 140 V HN 0.689 nan 8.190 nan 0.000 0.479 141 A N -0.622 122.215 122.820 0.029 0.000 2.066 141 A HA -0.082 4.238 4.320 0.000 0.000 0.218 141 A C 0.902 178.492 177.584 0.011 0.000 1.157 141 A CA 0.703 52.752 52.037 0.019 0.000 0.670 141 A CB -0.306 18.709 19.000 0.026 0.000 0.804 141 A HN 0.502 nan 8.150 nan 0.000 0.453 142 D N 0.385 120.794 120.400 0.015 0.000 2.402 142 D HA 0.338 4.978 4.640 0.000 0.000 0.235 142 D C 0.459 176.748 176.300 -0.018 0.000 1.226 142 D CA 0.238 54.241 54.000 0.005 0.000 0.918 142 D CB 1.063 41.876 40.800 0.021 0.000 1.043 142 D HN 0.097 nan 8.370 nan 0.000 0.506 143 V N 0.687 120.584 119.914 -0.028 0.000 3.382 143 V HA 0.065 4.185 4.120 0.000 0.000 0.296 143 V C 0.636 176.692 176.094 -0.064 0.000 1.529 143 V CA -0.012 62.258 62.300 -0.050 0.000 1.048 143 V CB 0.439 32.236 31.823 -0.042 0.000 0.878 143 V HN 0.331 nan 8.190 nan 0.000 0.442 144 T N -1.108 113.416 114.554 -0.051 0.000 2.938 144 T HA 0.525 4.875 4.350 0.000 0.000 0.285 144 T C 0.612 175.278 174.700 -0.057 0.000 1.028 144 T CA 0.106 62.173 62.100 -0.055 0.000 1.005 144 T CB 1.569 70.415 68.868 -0.038 0.000 1.157 144 T HN 0.174 nan 8.240 nan 0.000 0.550 145 S N -0.304 115.362 115.700 -0.057 0.000 3.521 145 S HA -0.120 4.350 4.470 0.000 0.000 0.328 145 S C 0.310 174.871 174.600 -0.065 0.000 1.165 145 S CA -0.070 58.099 58.200 -0.052 0.000 0.941 145 S CB -1.652 61.526 63.200 -0.036 0.000 0.951 145 S HN 0.660 nan 8.310 nan 0.000 0.539 146 I N 3.384 123.897 120.570 -0.096 0.000 2.453 146 I HA 0.149 4.319 4.170 0.000 0.000 0.300 146 I C 1.372 177.424 176.117 -0.107 0.000 1.159 146 I CA 0.743 61.972 61.300 -0.119 0.000 1.379 146 I CB -1.269 36.611 38.000 -0.201 0.000 1.460 146 I HN 0.511 nan 8.210 nan 0.000 0.601 147 T N 2.435 116.949 114.554 -0.067 0.000 2.950 147 T HA 0.609 4.959 4.350 0.000 0.000 0.288 147 T C 1.406 176.091 174.700 -0.025 0.000 1.035 147 T CA -0.745 61.327 62.100 -0.047 0.000 1.028 147 T CB 2.069 70.916 68.868 -0.035 0.000 1.109 147 T HN 0.291 nan 8.240 nan 0.000 0.514 148 I N 0.506 121.076 120.570 -0.000 0.000 2.142 148 I HA -0.118 4.052 4.170 0.000 0.000 0.240 148 I C 2.779 178.892 176.117 -0.008 0.000 1.078 148 I CA 1.438 62.759 61.300 0.034 0.000 1.343 148 I CB -0.341 37.713 38.000 0.090 0.000 1.046 148 I HN 0.820 nan 8.210 nan 0.000 0.405 149 E N 0.421 120.596 120.200 -0.041 0.000 2.267 149 E HA -0.228 4.122 4.350 0.000 0.000 0.197 149 E C 2.245 178.815 176.600 -0.049 0.000 0.998 149 E CA 0.903 57.259 56.400 -0.072 0.000 0.830 149 E CB 0.021 29.678 29.700 -0.072 0.000 0.751 149 E HN 0.466 nan 8.360 nan 0.000 0.491 150 R N -0.192 120.289 120.500 -0.030 0.000 2.112 150 R HA 0.073 4.413 4.340 0.000 0.000 0.216 150 R C 2.397 178.693 176.300 -0.007 0.000 1.080 150 R CA 0.316 56.403 56.100 -0.021 0.000 0.996 150 R CB -0.018 30.268 30.300 -0.022 0.000 0.902 150 R HN 0.128 nan 8.270 nan 0.000 0.449 151 L N 0.514 121.739 121.223 0.002 0.000 2.131 151 L HA -0.103 4.237 4.340 0.000 0.000 0.210 151 L C 2.201 179.091 176.870 0.033 0.000 1.092 151 L CA 1.164 56.019 54.840 0.025 0.000 0.759 151 L CB -0.247 41.838 42.059 0.043 0.000 0.903 151 L HN 0.231 nan 8.230 nan 0.000 0.435 152 M N -0.835 118.774 119.600 0.015 0.000 2.700 152 M HA -0.114 4.366 4.480 0.000 0.000 0.249 152 M C 1.033 177.329 176.300 -0.007 0.000 1.082 152 M CA 0.934 56.234 55.300 0.001 0.000 1.077 152 M CB 0.030 32.589 32.600 -0.068 0.000 1.477 152 M HN 0.292 nan 8.290 nan 0.000 0.529 153 Q N -0.636 119.164 119.800 0.000 0.000 2.164 153 Q HA 0.154 4.494 4.340 0.000 0.000 0.226 153 Q C 0.658 176.670 176.000 0.020 0.000 0.813 153 Q CA 0.287 56.091 55.803 0.001 0.000 0.978 153 Q CB 1.094 29.825 28.738 -0.010 0.000 1.149 153 Q HN 0.438 nan 8.270 nan 0.000 0.489 154 T N -2.062 112.512 114.554 0.035 0.000 2.940 154 T HA 0.517 4.867 4.350 0.000 0.000 0.288 154 T C 0.125 174.871 174.700 0.076 0.000 1.033 154 T CA -0.894 61.240 62.100 0.057 0.000 1.033 154 T CB 2.151 71.056 68.868 0.062 0.000 1.079 154 T HN 0.138 nan 8.240 nan 0.000 0.496 155 R N 0.770 121.333 120.500 0.105 0.000 2.486 155 R HA 0.252 4.592 4.340 0.000 0.000 0.304 155 R C 1.510 177.881 176.300 0.118 0.000 0.913 155 R CA 1.703 57.877 56.100 0.123 0.000 1.124 155 R CB -1.032 29.381 30.300 0.190 0.000 0.891 155 R HN 1.424 nan 8.270 nan 0.000 0.410 156 G N 2.453 111.313 108.800 0.099 0.000 2.184 156 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 156 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 156 G C 0.508 175.467 174.900 0.098 0.000 0.975 156 G CA 0.101 45.260 45.100 0.099 0.000 0.642 156 G HN 1.111 nan 8.290 nan 0.000 0.536 157 G N 0.414 109.267 108.800 0.089 0.000 2.097 157 G HA2 0.427 4.387 3.960 0.000 0.000 0.256 157 G HA3 0.427 4.387 3.960 0.000 0.000 0.256 157 G C 0.229 175.195 174.900 0.110 0.000 1.082 157 G CA 1.184 46.340 45.100 0.092 0.000 0.956 157 G HN 0.944 nan 8.290 nan 0.000 0.420 158 T N 2.712 117.343 114.554 0.127 0.000 2.812 158 T HA 0.443 4.793 4.350 0.000 0.000 0.282 158 T C -0.931 173.873 174.700 0.172 0.000 0.990 158 T CA -0.387 61.796 62.100 0.137 0.000 0.960 158 T CB 1.558 70.491 68.868 0.108 0.000 0.948 158 T HN 0.678 nan 8.240 nan 0.000 0.438 159 W N 2.250 123.529 121.300 -0.035 0.000 2.781 159 W HA 0.748 5.408 4.660 0.000 0.000 0.345 159 W C -0.257 176.203 176.519 -0.098 0.000 1.085 159 W CA -0.223 57.079 57.345 -0.072 0.000 1.198 159 W CB 1.752 31.179 29.460 -0.055 0.000 1.423 159 W HN 1.024 nan 8.180 nan 0.000 0.532 160 G N 3.496 111.587 108.800 -1.181 0.000 2.356 160 G HA2 0.393 4.353 3.960 0.000 0.000 0.294 160 G HA3 0.393 4.353 3.960 0.000 0.000 0.294 160 G C -3.196 170.948 174.900 -1.260 0.000 1.423 160 G CA -1.139 43.248 45.100 -1.189 0.000 0.806 160 G HN 0.305 nan 8.290 nan 0.000 0.527 161 P HA 0.213 nan 4.420 nan 0.000 0.271 161 P C 0.936 177.739 177.300 -0.829 0.000 1.218 161 P CA -0.450 62.124 63.100 -0.877 0.000 0.780 161 P CB 1.422 32.576 31.700 -0.909 0.000 0.901 162 I N 2.098 122.355 120.570 -0.522 0.000 2.194 162 I HA -0.200 3.970 4.170 0.000 0.000 0.246 162 I C 2.082 178.225 176.117 0.043 0.000 1.093 162 I CA 1.707 62.865 61.300 -0.236 0.000 1.355 162 I CB -1.020 36.962 38.000 -0.030 0.000 1.046 162 I HN 0.599 nan 8.210 nan 0.000 0.413 163 W N -0.148 121.211 121.300 0.099 0.000 2.678 163 W HA 0.114 4.774 4.660 0.000 0.000 0.256 163 W C 1.063 177.648 176.519 0.111 0.000 1.280 163 W CA 0.076 57.487 57.345 0.111 0.000 1.345 163 W CB -1.200 28.288 29.460 0.047 0.000 1.118 163 W HN 0.112 nan 8.180 nan 0.000 0.629 164 S N 3.120 118.499 115.700 -0.535 0.000 2.465 164 S HA 0.374 4.844 4.470 0.000 0.000 0.279 164 S C -2.313 172.257 174.600 -0.050 0.000 1.201 164 S CA -1.396 56.563 58.200 -0.401 0.000 1.053 164 S CB 0.761 63.374 63.200 -0.978 0.000 0.953 164 S HN -0.261 nan 8.310 nan 0.000 0.488 165 P HA 0.146 nan 4.420 nan 0.000 0.271 165 P C -0.452 176.873 177.300 0.042 0.000 1.216 165 P CA -0.155 62.970 63.100 0.042 0.000 0.771 165 P CB 0.364 32.066 31.700 0.004 0.000 0.864 166 T N 4.346 118.956 114.554 0.093 0.000 2.933 166 T HA 0.005 4.355 4.350 0.000 0.000 0.306 166 T C 1.458 176.176 174.700 0.030 0.000 1.045 166 T CA 0.059 62.199 62.100 0.067 0.000 1.143 166 T CB 0.424 69.363 68.868 0.118 0.000 1.003 166 T HN 0.307 nan 8.240 nan 0.000 0.540 167 R N 2.045 122.554 120.500 0.014 0.000 2.072 167 R HA 0.140 4.480 4.340 0.000 0.000 0.214 167 R C 0.982 177.284 176.300 0.005 0.000 1.168 167 R CA 0.559 56.662 56.100 0.005 0.000 1.020 167 R CB -0.044 30.258 30.300 0.003 0.000 0.914 167 R HN 0.461 nan 8.270 nan 0.000 0.449 168 K N 3.351 123.760 120.400 0.015 0.000 2.206 168 K HA 0.081 4.401 4.320 0.000 0.000 0.268 168 K C -0.239 176.383 176.600 0.038 0.000 1.111 168 K CA -0.229 56.067 56.287 0.016 0.000 0.955 168 K CB 0.425 32.939 32.500 0.024 0.000 1.406 168 K HN 0.088 nan 8.250 nan 0.000 0.427 169 R N 2.320 122.836 120.500 0.026 0.000 2.811 169 R HA 0.048 4.388 4.340 0.000 0.000 0.265 169 R C -0.248 176.117 176.300 0.110 0.000 1.026 169 R CA -0.598 55.543 56.100 0.068 0.000 1.142 169 R CB 0.200 30.517 30.300 0.028 0.000 1.027 169 R HN 0.308 nan 8.270 nan 0.000 0.465 170 L N 1.048 122.385 121.223 0.190 0.000 2.292 170 L HA 0.336 4.676 4.340 0.000 0.000 0.284 170 L C -0.995 176.050 176.870 0.291 0.000 1.065 170 L CA 0.363 55.343 54.840 0.233 0.000 0.806 170 L CB 1.746 43.977 42.059 0.287 0.000 1.175 170 L HN 0.776 nan 8.230 nan 0.000 0.431 171 S N 3.241 119.076 115.700 0.225 0.000 2.548 171 S HA 0.392 4.863 4.470 0.000 0.000 0.286 171 S C -1.331 173.338 174.600 0.115 0.000 1.098 171 S CA -0.434 57.893 58.200 0.212 0.000 0.930 171 S CB 1.151 64.516 63.200 0.274 0.000 1.070 171 S HN 0.506 nan 8.310 nan 0.000 0.480 172 Y N 3.595 123.808 120.300 -0.144 0.000 2.411 172 Y HA 0.211 4.761 4.550 0.000 0.000 0.333 172 Y C -0.076 175.741 175.900 -0.139 0.000 1.186 172 Y CA -0.880 57.032 58.100 -0.314 0.000 1.381 172 Y CB 0.451 38.599 38.460 -0.519 0.000 1.273 172 Y HN 0.647 nan 8.280 nan 0.000 0.546 173 D N 6.958 126.968 120.400 -0.649 0.000 2.479 173 D HA 0.228 4.868 4.640 0.000 0.000 0.247 173 D C -2.515 173.209 176.300 -0.959 0.000 1.119 173 D CA -2.035 51.596 54.000 -0.615 0.000 0.922 173 D CB 1.331 41.951 40.800 -0.300 0.000 1.014 173 D HN 0.323 nan 8.370 nan 0.000 0.510 174 P HA -0.180 nan 4.420 nan 0.000 0.216 174 P C 0.818 177.932 177.300 -0.310 0.000 1.150 174 P CA 1.364 64.101 63.100 -0.605 0.000 0.837 174 P CB 0.248 31.781 31.700 -0.278 0.000 0.786 175 E N -1.779 118.211 120.200 -0.350 0.000 2.463 175 E HA -0.170 4.180 4.350 0.000 0.000 0.201 175 E C 0.867 177.384 176.600 -0.138 0.000 1.045 175 E CA 1.112 57.355 56.400 -0.261 0.000 0.872 175 E CB -1.308 28.191 29.700 -0.334 0.000 0.797 175 E HN 0.571 nan 8.360 nan 0.000 0.538 176 H N -0.643 118.340 119.070 -0.146 0.000 2.784 176 H HA 0.497 5.053 4.556 0.000 0.000 0.273 176 H C 0.073 175.380 175.328 -0.035 0.000 1.112 176 H CA -0.413 55.567 56.048 -0.112 0.000 1.162 176 H CB 0.700 30.357 29.762 -0.175 0.000 1.586 176 H HN 0.134 nan 8.280 nan 0.000 0.548 177 A N 0.927 123.827 122.820 0.133 0.000 2.587 177 A HA -0.057 4.263 4.320 0.000 0.000 0.235 177 A C 1.341 179.052 177.584 0.212 0.000 1.044 177 A CA 0.404 52.613 52.037 0.285 0.000 0.754 177 A CB 0.212 19.401 19.000 0.314 0.000 0.968 177 A HN 0.448 nan 8.150 nan 0.000 0.509 178 S N 0.434 116.307 115.700 0.288 0.000 2.447 178 S HA 0.122 4.592 4.470 0.000 0.000 0.233 178 S C 0.321 174.935 174.600 0.024 0.000 1.006 178 S CA 1.485 59.778 58.200 0.155 0.000 0.957 178 S CB -0.823 62.507 63.200 0.217 0.000 0.773 178 S HN 1.036 nan 8.310 nan 0.000 0.507 179 L N -3.398 117.786 121.223 -0.065 0.000 2.556 179 L HA 0.532 4.872 4.340 0.000 0.000 0.257 179 L C -2.460 174.263 176.870 -0.245 0.000 0.955 179 L CA -1.675 53.032 54.840 -0.222 0.000 0.850 179 L CB 0.462 42.308 42.059 -0.356 0.000 1.398 179 L HN -0.291 nan 8.230 nan 0.000 0.412 180 P HA -0.158 nan 4.420 nan 0.000 0.215 180 P C -0.593 176.429 177.300 -0.463 0.000 1.163 180 P CA 1.692 64.659 63.100 -0.222 0.000 0.894 180 P CB 0.012 31.701 31.700 -0.018 0.000 0.791 181 W N -1.695 119.516 121.300 -0.148 0.000 2.781 181 W HA 0.418 5.078 4.660 0.000 0.000 0.333 181 W C -0.433 175.913 176.519 -0.288 0.000 1.047 181 W CA -0.765 56.503 57.345 -0.129 0.000 1.236 181 W CB 0.814 30.241 29.460 -0.054 0.000 1.394 181 W HN -0.175 nan 8.180 nan 0.000 0.466 182 Y N 2.172 122.395 120.300 -0.128 0.000 2.326 182 Y HA 0.516 5.066 4.550 0.000 0.000 0.324 182 Y C 0.621 176.473 175.900 -0.080 0.000 1.291 182 Y CA -0.702 57.257 58.100 -0.235 0.000 1.348 182 Y CB 0.717 38.836 38.460 -0.568 0.000 1.294 182 Y HN 0.048 nan 8.280 nan 0.000 0.525 183 L N 1.326 122.680 121.223 0.218 0.000 2.307 183 L HA 0.285 4.625 4.340 0.000 0.000 0.282 183 L C 0.300 177.398 176.870 0.379 0.000 1.051 183 L CA -0.617 54.377 54.840 0.256 0.000 0.804 183 L CB 1.401 43.554 42.059 0.157 0.000 1.197 183 L HN 0.555 nan 8.230 nan 0.000 0.431 184 S N 2.179 118.084 115.700 0.341 0.000 3.036 184 S HA 0.535 5.005 4.470 0.000 0.000 0.301 184 S C 0.059 174.736 174.600 0.127 0.000 1.205 184 S CA -0.386 57.953 58.200 0.232 0.000 0.999 184 S CB -0.532 62.774 63.200 0.177 0.000 1.337 184 S HN 0.808 nan 8.310 nan 0.000 0.515 185 G N 1.089 109.957 108.800 0.114 0.000 2.866 185 G HA2 0.559 4.519 3.960 0.000 0.000 0.289 185 G HA3 0.559 4.519 3.960 0.000 0.000 0.289 185 G C 0.102 175.027 174.900 0.042 0.000 1.396 185 G CA -0.195 44.946 45.100 0.067 0.000 0.848 185 G HN 1.006 nan 8.290 nan 0.000 0.515 186 V N -3.401 116.529 119.914 0.026 0.000 3.382 186 V HA 0.334 4.454 4.120 0.000 0.000 0.296 186 V C 0.749 176.852 176.094 0.015 0.000 1.529 186 V CA 0.241 62.548 62.300 0.012 0.000 1.048 186 V CB 0.033 31.855 31.823 -0.002 0.000 0.878 186 V HN 0.483 nan 8.190 nan 0.000 0.442 187 S N 3.686 119.400 115.700 0.022 0.000 2.702 187 S HA 0.176 4.646 4.470 0.000 0.000 0.314 187 S C 0.885 175.496 174.600 0.020 0.000 1.244 187 S CA 0.817 59.029 58.200 0.020 0.000 1.058 187 S CB 0.065 63.280 63.200 0.026 0.000 0.783 187 S HN 0.983 nan 8.310 nan 0.000 0.503 188 S N 2.606 118.314 115.700 0.014 0.000 2.600 188 S HA 0.761 5.231 4.470 0.000 0.000 0.265 188 S C 0.555 175.164 174.600 0.016 0.000 1.325 188 S CA -0.189 58.018 58.200 0.012 0.000 1.002 188 S CB 0.928 64.132 63.200 0.007 0.000 0.921 188 S HN 1.563 nan 8.310 nan 0.000 0.554 189 G N -0.587 108.223 108.800 0.016 0.000 2.465 189 G HA2 0.455 4.415 3.960 0.000 0.000 0.681 189 G HA3 0.455 4.415 3.960 0.000 0.000 0.681 189 G C 0.296 175.210 174.900 0.024 0.000 1.340 189 G CA -0.186 44.926 45.100 0.018 0.000 0.884 189 G HN 1.286 nan 8.290 nan 0.000 0.650 190 A N 0.898 123.732 122.820 0.025 0.000 1.845 190 A HA 0.363 4.683 4.320 0.000 0.000 0.215 190 A C 2.958 180.568 177.584 0.043 0.000 1.195 190 A CA 3.518 55.574 52.037 0.031 0.000 0.616 190 A CB -1.079 17.937 19.000 0.028 0.000 0.832 190 A HN 2.518 nan 8.150 nan 0.000 0.443 191 A N -0.071 122.773 122.820 0.040 0.000 1.841 191 A HA 0.070 4.390 4.320 0.000 0.000 0.216 191 A C 2.584 180.202 177.584 0.056 0.000 1.199 191 A CA 2.808 54.873 52.037 0.047 0.000 0.621 191 A CB -1.406 17.616 19.000 0.036 0.000 0.835 191 A HN 1.303 nan 8.150 nan 0.000 0.445 192 A N -0.723 122.125 122.820 0.047 0.000 1.958 192 A HA -0.035 4.285 4.320 0.000 0.000 0.221 192 A C 2.441 180.067 177.584 0.070 0.000 1.178 192 A CA 2.410 54.479 52.037 0.053 0.000 0.642 192 A CB -1.558 17.467 19.000 0.041 0.000 0.816 192 A HN 0.905 nan 8.150 nan 0.000 0.453 193 G N -0.243 108.593 108.800 0.061 0.000 2.421 193 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 193 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 193 G C 1.366 176.324 174.900 0.098 0.000 1.171 193 G CA 0.929 46.068 45.100 0.064 0.000 0.775 193 G HN 0.568 nan 8.290 nan 0.000 0.543 194 N N 0.494 119.260 118.700 0.109 0.000 2.443 194 N HA -0.003 4.737 4.740 0.000 0.000 0.184 194 N C 1.929 177.585 175.510 0.243 0.000 1.037 194 N CA 0.551 53.698 53.050 0.163 0.000 0.896 194 N CB 0.052 38.625 38.487 0.144 0.000 0.959 194 N HN 0.373 nan 8.380 nan 0.000 0.442 195 I N 0.329 121.010 120.570 0.186 0.000 3.728 195 I HA -0.043 4.127 4.170 0.000 0.000 0.307 195 I C 1.419 177.699 176.117 0.270 0.000 1.276 195 I CA 0.429 61.835 61.300 0.176 0.000 1.285 195 I CB 0.148 38.200 38.000 0.086 0.000 1.038 195 I HN 0.024 nan 8.210 nan 0.000 0.445 196 Q N -0.358 119.603 119.800 0.267 0.000 2.353 196 Q HA 0.105 4.445 4.340 0.000 0.000 0.240 196 Q C 0.760 176.935 176.000 0.291 0.000 0.868 196 Q CA 0.298 56.270 55.803 0.282 0.000 0.944 196 Q CB 1.005 29.848 28.738 0.175 0.000 1.104 196 Q HN 0.336 nan 8.270 nan 0.000 0.531 197 T N -0.643 114.018 114.554 0.178 0.000 2.879 197 T HA 0.290 4.641 4.350 0.000 0.000 0.290 197 T C -2.376 172.192 174.700 -0.220 0.000 0.993 197 T CA -2.276 59.807 62.100 -0.028 0.000 0.975 197 T CB 1.977 70.805 68.868 -0.068 0.000 0.981 197 T HN -0.206 nan 8.240 nan 0.000 0.439 198 P HA 0.161 nan 4.420 nan 0.000 0.220 198 P C 0.133 177.454 177.300 0.035 0.000 1.152 198 P CA 0.598 63.312 63.100 -0.643 0.000 0.812 198 P CB -0.164 31.018 31.700 -0.863 0.000 0.792 199 F N -2.734 117.084 119.950 -0.220 0.000 2.858 199 F HA 0.675 5.202 4.527 0.000 0.000 0.319 199 F C -1.892 173.787 175.800 -0.203 0.000 1.166 199 F CA -1.309 56.535 58.000 -0.259 0.000 0.899 199 F CB 0.372 39.120 39.000 -0.421 0.000 1.332 199 F HN -0.368 nan 8.300 nan 0.000 0.461 200 Q N 1.199 120.939 119.800 -0.100 0.000 2.495 200 Q HA 0.686 5.026 4.340 0.000 0.000 0.287 200 Q C -1.563 174.418 176.000 -0.031 0.000 1.078 200 Q CA -0.809 54.914 55.803 -0.134 0.000 0.793 200 Q CB 2.889 31.567 28.738 -0.099 0.000 1.459 200 Q HN 0.608 nan 8.270 nan 0.000 0.422 201 I N 1.556 122.085 120.570 -0.068 0.000 2.354 201 I HA 0.598 4.768 4.170 0.000 0.000 0.286 201 I C -0.497 175.655 176.117 0.059 0.000 1.007 201 I CA -0.673 60.590 61.300 -0.061 0.000 1.167 201 I CB 0.594 38.480 38.000 -0.191 0.000 1.320 201 I HN 0.702 nan 8.210 nan 0.000 0.458 202 A N 8.828 131.665 122.820 0.029 0.000 2.309 202 A HA 0.759 5.079 4.320 0.000 0.000 0.298 202 A C -0.651 176.990 177.584 0.094 0.000 1.165 202 A CA -0.434 51.594 52.037 -0.016 0.000 0.821 202 A CB 0.795 19.762 19.000 -0.054 0.000 1.102 202 A HN 0.810 nan 8.150 nan 0.000 0.500 203 W N -0.313 120.978 121.300 -0.015 0.000 3.118 203 W HA 0.760 5.420 4.660 0.000 0.000 0.328 203 W C -0.980 175.529 176.519 -0.018 0.000 1.239 203 W CA -0.724 56.613 57.345 -0.013 0.000 1.176 203 W CB 1.413 30.874 29.460 0.002 0.000 1.433 203 W HN 1.248 nan 8.180 nan 0.000 0.562 204 A N 1.272 124.255 122.820 0.272 0.000 2.517 204 A HA 0.876 5.196 4.320 0.000 0.000 0.297 204 A C -1.619 176.095 177.584 0.216 0.000 1.050 204 A CA -0.167 51.940 52.037 0.116 0.000 0.694 204 A CB 1.206 20.186 19.000 -0.033 0.000 1.277 204 A HN 1.638 nan 8.150 nan 0.000 0.400 205 A N 1.154 124.108 122.820 0.222 0.000 2.569 205 A HA 0.987 5.307 4.320 0.000 0.000 0.290 205 A C -0.913 176.718 177.584 0.078 0.000 1.136 205 A CA -0.229 51.856 52.037 0.079 0.000 0.710 205 A CB 1.780 20.780 19.000 -0.001 0.000 1.303 205 A HN 2.178 nan 8.150 nan 0.000 0.413 206 Q N -0.519 119.302 119.800 0.034 0.000 2.472 206 Q HA 0.769 5.109 4.340 0.000 0.000 0.281 206 Q C -1.020 175.003 176.000 0.039 0.000 0.997 206 Q CA -0.068 55.764 55.803 0.049 0.000 0.828 206 Q CB 1.595 30.365 28.738 0.053 0.000 1.443 206 Q HN 1.568 nan 8.270 nan 0.000 0.390 207 S N 0.100 115.830 115.700 0.051 0.000 2.558 207 S HA 0.425 4.895 4.470 0.000 0.000 0.277 207 S C -0.058 174.574 174.600 0.054 0.000 1.143 207 S CA -0.005 58.227 58.200 0.054 0.000 0.865 207 S CB 1.054 64.290 63.200 0.060 0.000 1.102 207 S HN 1.115 nan 8.310 nan 0.000 0.454 208 S N 2.857 118.590 115.700 0.054 0.000 2.423 208 S HA 0.104 4.574 4.470 0.000 0.000 0.231 208 S C 1.013 175.641 174.600 0.047 0.000 1.014 208 S CA 0.302 58.531 58.200 0.048 0.000 0.965 208 S CB -0.723 62.506 63.200 0.047 0.000 0.785 208 S HN 0.637 nan 8.310 nan 0.000 0.495 209 L N 2.389 123.643 121.223 0.053 0.000 2.485 209 L HA 0.183 4.523 4.340 0.000 0.000 0.275 209 L C -0.287 176.613 176.870 0.049 0.000 1.207 209 L CA -0.257 54.613 54.840 0.051 0.000 0.855 209 L CB 0.408 42.502 42.059 0.060 0.000 1.114 209 L HN 0.123 nan 8.230 nan 0.000 0.485 210 V N 1.914 121.854 119.914 0.043 0.000 2.370 210 V HA 0.124 4.244 4.120 0.000 0.000 0.283 210 V C 0.561 176.681 176.094 0.042 0.000 1.023 210 V CA -0.461 61.864 62.300 0.041 0.000 0.857 210 V CB 1.286 33.129 31.823 0.034 0.000 0.985 210 V HN 0.980 nan 8.190 nan 0.000 0.443 211 S N 3.142 118.870 115.700 0.047 0.000 3.477 211 S HA -0.158 4.312 4.470 0.000 0.000 0.371 211 S C 0.418 175.046 174.600 0.046 0.000 0.965 211 S CA 1.107 59.335 58.200 0.048 0.000 1.239 211 S CB -1.052 62.172 63.200 0.040 0.000 0.918 211 S HN 0.968 nan 8.310 nan 0.000 0.498 212 T N 1.414 116.000 114.554 0.053 0.000 2.863 212 T HA 0.435 4.785 4.350 0.000 0.000 0.285 212 T C 0.259 174.996 174.700 0.062 0.000 1.009 212 T CA -0.613 61.518 62.100 0.051 0.000 0.989 212 T CB 1.756 70.656 68.868 0.052 0.000 1.004 212 T HN 0.124 nan 8.240 nan 0.000 0.455 213 T N 3.338 117.923 114.554 0.051 0.000 2.779 213 T HA 0.217 4.567 4.350 0.000 0.000 0.296 213 T C 1.514 176.259 174.700 0.076 0.000 0.938 213 T CA -0.231 61.901 62.100 0.054 0.000 1.119 213 T CB 0.073 68.955 68.868 0.023 0.000 0.891 213 T HN 0.400 nan 8.240 nan 0.000 0.526 214 L N 2.715 124.020 121.223 0.137 0.000 2.127 214 L HA 0.354 4.694 4.340 0.000 0.000 0.203 214 L C 1.522 178.524 176.870 0.220 0.000 1.080 214 L CA 0.342 55.321 54.840 0.232 0.000 0.768 214 L CB -0.296 41.952 42.059 0.315 0.000 0.924 214 L HN 0.797 nan 8.230 nan 0.000 0.444 215 G N -0.787 108.068 108.800 0.092 0.000 2.348 215 G HA2 0.432 4.392 3.960 0.000 0.000 0.296 215 G HA3 0.432 4.392 3.960 0.000 0.000 0.296 215 G C -1.527 173.071 174.900 -0.503 0.000 1.258 215 G CA -0.884 43.931 45.100 -0.474 0.000 0.868 215 G HN -0.023 nan 8.290 nan 0.000 0.488 216 R N -1.303 118.737 120.500 -0.766 0.000 2.930 216 R HA 0.760 5.100 4.340 0.000 0.000 0.257 216 R C -0.924 175.171 176.300 -0.342 0.000 1.107 216 R CA -0.919 54.950 56.100 -0.386 0.000 0.999 216 R CB 2.121 32.272 30.300 -0.250 0.000 1.209 216 R HN 0.345 nan 8.270 nan 0.000 0.486 217 I N 2.335 122.853 120.570 -0.088 0.000 2.382 217 I HA 0.276 4.446 4.170 0.000 0.000 0.285 217 I C -0.390 175.784 176.117 0.095 0.000 1.007 217 I CA -0.695 60.649 61.300 0.073 0.000 1.142 217 I CB 1.464 39.515 38.000 0.086 0.000 1.289 217 I HN 0.306 nan 8.210 nan 0.000 0.453 218 M N 4.793 124.457 119.600 0.107 0.000 2.291 218 M HA 0.587 5.067 4.480 0.000 0.000 0.324 218 M C -0.035 176.411 176.300 0.244 0.000 1.148 218 M CA -0.403 54.969 55.300 0.121 0.000 1.104 218 M CB 1.427 34.050 32.600 0.038 0.000 1.483 218 M HN 0.600 nan 8.290 nan 0.000 0.467 219 A N 1.871 124.823 122.820 0.221 0.000 2.402 219 A HA 0.532 4.852 4.320 0.000 0.000 0.291 219 A C -0.877 176.815 177.584 0.179 0.000 1.051 219 A CA -0.681 51.481 52.037 0.209 0.000 0.716 219 A CB 1.224 20.534 19.000 0.517 0.000 1.223 219 A HN 0.823 nan 8.150 nan 0.000 0.425 220 E N 2.540 122.764 120.200 0.040 0.000 2.129 220 E HA 0.625 4.975 4.350 0.000 0.000 0.268 220 E C -1.439 175.183 176.600 0.037 0.000 0.900 220 E CA -0.433 55.975 56.400 0.013 0.000 0.755 220 E CB 0.882 30.635 29.700 0.089 0.000 1.117 220 E HN 0.698 nan 8.360 nan 0.000 0.410 221 Y N 2.259 122.532 120.300 -0.046 0.000 2.715 221 Y HA 0.718 5.268 4.550 0.000 0.000 0.331 221 Y C -1.761 173.853 175.900 -0.478 0.000 1.197 221 Y CA -1.477 56.465 58.100 -0.263 0.000 1.079 221 Y CB 1.287 39.736 38.460 -0.018 0.000 1.298 221 Y HN 0.286 nan 8.280 nan 0.000 0.477 222 L N 3.243 124.168 121.223 -0.496 0.000 2.639 222 L HA 0.678 5.018 4.340 0.000 0.000 0.264 222 L C -1.731 175.093 176.870 -0.077 0.000 0.948 222 L CA -0.577 54.026 54.840 -0.394 0.000 0.912 222 L CB 1.283 42.836 42.059 -0.843 0.000 1.294 222 L HN 1.022 nan 8.230 nan 0.000 0.412 223 V N 2.470 122.477 119.914 0.156 0.000 2.823 223 V HA 0.727 4.848 4.120 0.000 0.000 0.312 223 V C -0.668 175.528 176.094 0.170 0.000 1.072 223 V CA -0.513 61.904 62.300 0.195 0.000 0.937 223 V CB 2.410 34.393 31.823 0.268 0.000 1.013 223 V HN 0.842 nan 8.190 nan 0.000 0.430 224 E N 4.338 124.660 120.200 0.203 0.000 2.166 224 E HA 0.650 5.000 4.350 0.000 0.000 0.275 224 E C -1.276 175.510 176.600 0.310 0.000 0.941 224 E CA -0.609 55.922 56.400 0.219 0.000 0.784 224 E CB 2.275 32.130 29.700 0.258 0.000 1.115 224 E HN 0.669 nan 8.360 nan 0.000 0.399 225 L N 1.699 122.960 121.223 0.064 0.000 2.334 225 L HA 0.630 4.970 4.340 0.000 0.000 0.272 225 L C 0.174 176.962 176.870 -0.137 0.000 1.020 225 L CA -0.463 54.312 54.840 -0.110 0.000 0.812 225 L CB 2.035 43.627 42.059 -0.779 0.000 1.264 225 L HN 0.450 nan 8.230 nan 0.000 0.439 226 T N -0.646 113.889 114.554 -0.032 0.000 2.868 226 T HA 0.363 4.713 4.350 0.000 0.000 0.306 226 T C -1.957 172.820 174.700 0.129 0.000 1.224 226 T CA -0.432 61.647 62.100 -0.035 0.000 1.012 226 T CB 0.845 69.471 68.868 -0.403 0.000 1.221 226 T HN 0.700 nan 8.240 nan 0.000 0.499 227 D N 1.975 122.433 120.400 0.098 0.000 3.729 227 D HA -0.081 4.559 4.640 0.000 0.000 0.242 227 D C -2.699 173.642 176.300 0.069 0.000 1.091 227 D CA 0.051 54.081 54.000 0.051 0.000 1.096 227 D CB -0.491 40.297 40.800 -0.019 0.000 0.901 227 D HN 0.353 nan 8.370 nan 0.000 0.416 228 P HA 0.149 nan 4.420 nan 0.000 0.268 228 P C -0.118 177.058 177.300 -0.206 0.000 1.208 228 P CA -0.209 62.685 63.100 -0.343 0.000 0.777 228 P CB 0.843 32.346 31.700 -0.328 0.000 0.875 229 V N 0.795 120.565 119.914 -0.240 0.000 3.147 229 V HA 0.284 4.404 4.120 0.000 0.000 0.306 229 V C -0.526 175.484 176.094 -0.141 0.000 1.209 229 V CA -0.760 61.458 62.300 -0.136 0.000 1.023 229 V CB 2.226 34.001 31.823 -0.080 0.000 1.059 229 V HN 0.416 nan 8.190 nan 0.000 0.435 230 D N 1.037 121.379 120.400 -0.097 0.000 2.390 230 D HA 0.238 4.878 4.640 0.000 0.000 0.249 230 D C 1.135 177.389 176.300 -0.077 0.000 1.144 230 D CA 0.046 53.993 54.000 -0.088 0.000 0.880 230 D CB 1.802 42.563 40.800 -0.065 0.000 1.182 230 D HN 0.334 nan 8.370 nan 0.000 0.451 231 V N 2.627 122.492 119.914 -0.082 0.000 2.370 231 V HA -0.303 3.817 4.120 0.000 0.000 0.252 231 V C 2.108 178.172 176.094 -0.050 0.000 1.068 231 V CA 2.324 64.583 62.300 -0.069 0.000 1.061 231 V CB -1.405 30.376 31.823 -0.069 0.000 0.656 231 V HN 0.652 nan 8.190 nan 0.000 0.455 232 T N 0.568 115.095 114.554 -0.045 0.000 2.770 232 T HA 0.072 4.422 4.350 0.000 0.000 0.258 232 T C 1.906 176.588 174.700 -0.030 0.000 1.039 232 T CA 1.724 63.803 62.100 -0.035 0.000 1.143 232 T CB -0.304 68.544 68.868 -0.032 0.000 0.866 232 T HN 0.385 nan 8.240 nan 0.000 0.428 233 I N 1.528 122.079 120.570 -0.032 0.000 2.194 233 I HA -0.144 4.026 4.170 0.000 0.000 0.246 233 I C 1.247 177.351 176.117 -0.022 0.000 1.093 233 I CA 0.715 62.000 61.300 -0.026 0.000 1.355 233 I CB -0.451 37.532 38.000 -0.029 0.000 1.046 233 I HN 0.155 nan 8.210 nan 0.000 0.413 234 N N 2.402 121.086 118.700 -0.027 0.000 2.421 234 N HA 0.134 4.874 4.740 0.000 0.000 0.260 234 N C -0.774 174.726 175.510 -0.016 0.000 1.173 234 N CA 0.581 53.620 53.050 -0.018 0.000 0.960 234 N CB 0.085 38.558 38.487 -0.023 0.000 1.273 234 N HN 0.353 nan 8.380 nan 0.000 0.497 235 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 235 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 235 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 235 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 235 Q HN 0.000 nan 8.270 nan 0.000 0.481