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 2r09_1_B DATA FIRST_RESID 54 DATA SEQUENCE GHHHHHHGST TQRNAQIAXG RKKFNXDPKK GIQFLIENDL LQSSPEDVAQ DATA SEQUENCE FLYKGEGLNK TVIGDYLGER DDFNIKVLQA FVELHEFADL NLVQALRQFL DATA SEQUENCE WSFRLPGEAQ KIDRXXEAFA SRYCLCNPGV FQSTDTCYVL SFAIIXLNTS DATA SEQUENCE LHNHNVRDKP TAERFITXNR GINEGGDLPE ELLRNLYESI KNEPFKIPED DATA SEQUENCE DGNDLTYTFF NPDREGWLLK LGGRVKTWKR RWFILTDNCL YYFEYTTDKE DATA SEQUENCE PRGIIPLENL SIREVEDPRK PNCFELYNPS HKGQVIKACK TEADGRVVEG DATA SEQUENCE NHVVYRISAP SPEEKEEWXK SIKASISRDP FYDXLATRKR R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 54 G C 0.000 174.894 174.900 -0.009 0.000 0.946 54 G CA 0.000 45.137 45.100 0.062 0.000 0.502 55 H N 1.401 120.221 119.070 -0.416 0.000 3.177 55 H HA 0.425 4.981 4.556 -0.000 0.000 0.314 55 H C -1.200 173.860 175.328 -0.447 0.000 1.059 55 H CA -0.370 55.503 56.048 -0.291 0.000 1.515 55 H CB 0.715 30.375 29.762 -0.170 0.000 1.672 55 H HN 0.621 nan 8.280 nan 0.000 0.514 56 H N 2.426 121.382 119.070 -0.190 0.000 2.894 56 H HA 0.175 4.731 4.556 -0.000 0.000 0.368 56 H C -0.320 174.940 175.328 -0.113 0.000 1.181 56 H CA -0.798 55.222 56.048 -0.047 0.000 1.146 56 H CB 1.416 31.201 29.762 0.039 0.000 1.839 56 H HN 0.635 nan 8.280 nan 0.000 0.557 57 H N 0.227 119.271 119.070 -0.044 0.000 2.848 57 H HA 0.061 4.617 4.556 -0.000 0.000 0.341 57 H C -0.044 175.069 175.328 -0.358 0.000 1.060 57 H CA 0.589 56.498 56.048 -0.231 0.000 1.444 57 H CB 0.072 29.686 29.762 -0.247 0.000 1.446 57 H HN 0.422 nan 8.280 nan 0.000 0.583 58 H N 2.535 121.379 119.070 -0.377 0.000 2.476 58 H HA 0.208 4.764 4.556 -0.000 0.000 0.328 58 H C 0.146 175.236 175.328 -0.397 0.000 1.073 58 H CA -0.366 55.507 56.048 -0.292 0.000 1.229 58 H CB 0.453 30.141 29.762 -0.122 0.000 1.432 58 H HN 0.725 nan 8.280 nan 0.000 0.477 59 H N 4.410 123.139 119.070 -0.569 0.000 2.586 59 H HA 0.091 4.647 4.556 -0.000 0.000 0.273 59 H C 0.100 174.945 175.328 -0.806 0.000 0.997 59 H CA 0.156 55.866 56.048 -0.563 0.000 1.177 59 H CB 0.741 30.195 29.762 -0.513 0.000 1.471 59 H HN 0.718 nan 8.280 nan 0.000 0.538 60 H N -0.069 118.663 119.070 -0.563 0.000 2.587 60 H HA 0.172 4.728 4.556 -0.000 0.000 0.245 60 H C 1.557 176.938 175.328 0.088 0.000 1.238 60 H CA 0.108 56.050 56.048 -0.176 0.000 0.963 60 H CB 0.424 30.122 29.762 -0.107 0.000 1.904 60 H HN 0.350 nan 8.280 nan 0.000 0.584 61 G N 0.621 109.537 108.800 0.194 0.000 2.440 61 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 61 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 61 G C 1.716 176.717 174.900 0.167 0.000 1.154 61 G CA 0.920 46.186 45.100 0.276 0.000 0.767 61 G HN 0.275 nan 8.290 nan 0.000 0.552 62 S N 0.074 115.843 115.700 0.116 0.000 2.359 62 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 62 S C 2.582 177.240 174.600 0.096 0.000 1.035 62 S CA 1.838 60.089 58.200 0.086 0.000 1.018 62 S CB -0.484 62.754 63.200 0.065 0.000 0.876 62 S HN 0.479 nan 8.310 nan 0.000 0.448 63 T N 1.609 116.238 114.554 0.126 0.000 2.746 63 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 63 T C 2.060 176.830 174.700 0.115 0.000 1.039 63 T CA 1.697 63.866 62.100 0.114 0.000 1.142 63 T CB -0.704 68.239 68.868 0.124 0.000 0.866 63 T HN 0.421 nan 8.240 nan 0.000 0.444 64 T N 1.896 116.551 114.554 0.168 0.000 2.684 64 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 64 T C 2.052 176.798 174.700 0.076 0.000 1.036 64 T CA 1.536 63.715 62.100 0.132 0.000 1.148 64 T CB -0.329 68.632 68.868 0.155 0.000 0.863 64 T HN 0.466 nan 8.240 nan 0.000 0.436 65 Q N 0.718 120.562 119.800 0.075 0.000 2.020 65 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 65 Q C 2.491 178.525 176.000 0.056 0.000 0.982 65 Q CA 1.565 57.399 55.803 0.053 0.000 0.838 65 Q CB -0.082 28.683 28.738 0.045 0.000 0.899 65 Q HN 0.388 nan 8.270 nan 0.000 0.423 66 R N 0.001 120.535 120.500 0.058 0.000 2.080 66 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 66 R C 1.993 178.332 176.300 0.064 0.000 1.137 66 R CA 1.982 58.114 56.100 0.055 0.000 0.943 66 R CB -0.147 30.184 30.300 0.051 0.000 0.846 66 R HN 0.344 nan 8.270 nan 0.000 0.431 67 N N 0.366 119.105 118.700 0.064 0.000 2.104 67 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 67 N C 1.533 177.081 175.510 0.064 0.000 1.024 67 N CA 1.652 54.739 53.050 0.061 0.000 0.853 67 N CB -0.480 38.038 38.487 0.052 0.000 1.008 67 N HN 0.376 nan 8.380 nan 0.000 0.424 68 A N 1.081 123.937 122.820 0.061 0.000 1.873 68 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 68 A C 2.167 179.804 177.584 0.087 0.000 1.186 68 A CA 1.318 53.390 52.037 0.058 0.000 0.616 68 A CB -0.610 18.416 19.000 0.044 0.000 0.823 68 A HN 0.328 nan 8.150 nan 0.000 0.442 69 Q N -0.549 119.318 119.800 0.111 0.000 2.050 69 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 69 Q C 2.077 178.219 176.000 0.238 0.000 0.980 69 Q CA 1.563 57.480 55.803 0.190 0.000 0.840 69 Q CB -0.330 28.490 28.738 0.137 0.000 0.898 69 Q HN 0.740 nan 8.270 nan 0.000 0.424 70 I N 0.952 121.618 120.570 0.159 0.000 2.286 70 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 70 I C 1.427 177.633 176.117 0.149 0.000 1.115 70 I CA 0.118 61.517 61.300 0.164 0.000 1.392 70 I CB -0.483 37.593 38.000 0.126 0.000 1.065 70 I HN 0.092 nan 8.210 nan 0.000 0.418 74 R N 1.067 121.668 120.500 0.168 0.000 2.075 74 R HA 0.110 4.449 4.340 -0.000 0.000 0.232 74 R C 2.385 178.787 176.300 0.170 0.000 1.126 74 R CA 1.459 57.685 56.100 0.211 0.000 0.963 74 R CB -0.187 30.194 30.300 0.135 0.000 0.858 74 R HN 0.222 nan 8.270 nan 0.000 0.435 75 K N 0.799 121.238 120.400 0.065 0.000 2.097 75 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 75 K C 1.984 178.587 176.600 0.006 0.000 1.049 75 K CA 1.285 57.586 56.287 0.025 0.000 0.933 75 K CB -0.032 32.455 32.500 -0.022 0.000 0.717 75 K HN 0.163 nan 8.250 nan 0.000 0.442 76 K N 0.306 120.680 120.400 -0.043 0.000 2.057 76 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 76 K C 2.008 178.623 176.600 0.024 0.000 1.049 76 K CA 1.409 57.654 56.287 -0.071 0.000 0.931 76 K CB -0.293 32.083 32.500 -0.207 0.000 0.714 76 K HN 0.070 nan 8.250 nan 0.000 0.440 77 F N 2.501 122.444 119.950 -0.012 0.000 2.091 77 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 77 F C 0.868 176.668 175.800 0.000 0.000 1.103 77 F CA 1.091 59.104 58.000 0.021 0.000 1.228 77 F CB -0.150 38.923 39.000 0.122 0.000 0.984 77 F HN -0.027 nan 8.300 nan 0.000 0.477 81 P HA -0.169 nan 4.420 nan 0.000 0.216 81 P C 1.401 178.589 177.300 -0.187 0.000 1.150 81 P CA 0.948 63.587 63.100 -0.769 0.000 0.837 81 P CB 0.601 31.840 31.700 -0.768 0.000 0.786 82 K N 0.512 120.926 120.400 0.024 0.000 2.057 82 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 82 K C 2.187 178.829 176.600 0.069 0.000 1.049 82 K CA 1.543 57.911 56.287 0.136 0.000 0.931 82 K CB -0.122 32.452 32.500 0.123 0.000 0.714 82 K HN -0.012 nan 8.250 nan 0.000 0.440 83 K N -0.673 119.744 120.400 0.028 0.000 2.097 83 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 83 K C 2.139 178.791 176.600 0.087 0.000 1.050 83 K CA 1.153 57.465 56.287 0.041 0.000 0.938 83 K CB -0.128 32.379 32.500 0.011 0.000 0.718 83 K HN 0.304 nan 8.250 nan 0.000 0.442 84 G N 2.000 110.854 108.800 0.091 0.000 2.433 84 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 84 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 84 G C 1.442 176.459 174.900 0.195 0.000 1.186 84 G CA 0.486 45.701 45.100 0.191 0.000 0.779 84 G HN 0.032 nan 8.290 nan 0.000 0.543 85 I N 1.117 121.786 120.570 0.165 0.000 2.151 85 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 85 I C 2.729 178.849 176.117 0.005 0.000 1.080 85 I CA 1.656 62.971 61.300 0.025 0.000 1.339 85 I CB -1.233 36.809 38.000 0.069 0.000 1.039 85 I HN 0.250 nan 8.210 nan 0.000 0.409 86 Q N 0.840 120.665 119.800 0.041 0.000 2.061 86 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 86 Q C 2.258 178.280 176.000 0.038 0.000 0.984 86 Q CA 1.930 57.743 55.803 0.016 0.000 0.846 86 Q CB -0.795 27.959 28.738 0.025 0.000 0.902 86 Q HN 0.444 nan 8.270 nan 0.000 0.421 87 F N -0.089 119.837 119.950 -0.040 0.000 2.095 87 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 87 F C 1.560 177.325 175.800 -0.058 0.000 1.104 87 F CA 1.578 59.556 58.000 -0.037 0.000 1.232 87 F CB -0.208 38.782 39.000 -0.016 0.000 0.987 87 F HN 0.143 nan 8.300 nan 0.000 0.475 88 L N -0.110 121.110 121.223 -0.005 0.000 2.093 88 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 88 L C 2.443 179.185 176.870 -0.213 0.000 1.085 88 L CA 1.204 55.948 54.840 -0.160 0.000 0.755 88 L CB -0.609 41.331 42.059 -0.198 0.000 0.904 88 L HN 0.216 nan 8.230 nan 0.000 0.435 89 I N -0.449 120.025 120.570 -0.161 0.000 2.193 89 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 89 I C 2.450 178.479 176.117 -0.146 0.000 1.084 89 I CA 1.228 62.450 61.300 -0.130 0.000 1.365 89 I CB -0.292 37.652 38.000 -0.094 0.000 1.064 89 I HN 0.234 nan 8.210 nan 0.000 0.410 90 E N 0.892 120.995 120.200 -0.161 0.000 2.147 90 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 90 E C 1.020 177.495 176.600 -0.209 0.000 1.005 90 E CA 1.180 57.481 56.400 -0.164 0.000 0.810 90 E CB -0.129 29.478 29.700 -0.156 0.000 0.736 90 E HN 0.494 nan 8.360 nan 0.000 0.460 91 N N 0.892 119.398 118.700 -0.324 0.000 2.251 91 N HA -0.020 4.720 4.740 -0.000 0.000 0.217 91 N C -0.788 174.591 175.510 -0.219 0.000 1.124 91 N CA 0.240 53.093 53.050 -0.328 0.000 0.843 91 N CB 0.731 38.865 38.487 -0.588 0.000 1.024 91 N HN 0.040 nan 8.380 nan 0.000 0.501 92 D N 0.491 120.791 120.400 -0.167 0.000 2.811 92 D HA -0.183 4.457 4.640 -0.000 0.000 0.231 92 D C 0.809 177.053 176.300 -0.094 0.000 1.157 92 D CA 0.475 54.410 54.000 -0.108 0.000 0.716 92 D CB -1.292 39.462 40.800 -0.076 0.000 1.077 92 D HN 0.406 nan 8.370 nan 0.000 0.428 93 L N -1.181 119.969 121.223 -0.122 0.000 2.567 93 L HA 0.210 4.550 4.340 -0.000 0.000 0.225 93 L C 0.591 177.412 176.870 -0.080 0.000 1.119 93 L CA 0.105 54.896 54.840 -0.082 0.000 0.871 93 L CB 0.311 42.325 42.059 -0.075 0.000 1.036 93 L HN 0.062 nan 8.230 nan 0.000 0.459 94 L N -0.462 120.699 121.223 -0.104 0.000 2.611 94 L HA 0.366 4.706 4.340 -0.000 0.000 0.260 94 L C -1.099 175.732 176.870 -0.065 0.000 0.924 94 L CA -0.394 54.383 54.840 -0.104 0.000 0.901 94 L CB 1.569 43.485 42.059 -0.239 0.000 1.369 94 L HN -0.171 nan 8.230 nan 0.000 0.415 95 Q N 1.339 121.128 119.800 -0.019 0.000 2.368 95 Q HA 0.346 4.686 4.340 -0.000 0.000 0.237 95 Q C 0.965 176.988 176.000 0.038 0.000 0.987 95 Q CA 0.515 56.322 55.803 0.006 0.000 0.896 95 Q CB 1.374 30.125 28.738 0.021 0.000 1.241 95 Q HN 0.788 nan 8.270 nan 0.000 0.485 96 S N -0.945 114.785 115.700 0.050 0.000 2.562 96 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 96 S C 0.874 175.604 174.600 0.215 0.000 0.975 96 S CA 0.156 58.407 58.200 0.086 0.000 0.918 96 S CB -0.034 63.186 63.200 0.032 0.000 0.772 96 S HN 0.551 nan 8.310 nan 0.000 0.531 97 S N 1.963 117.772 115.700 0.181 0.000 2.593 97 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 97 S C -1.845 172.874 174.600 0.197 0.000 1.334 97 S CA -1.054 57.264 58.200 0.196 0.000 1.015 97 S CB 0.661 63.922 63.200 0.102 0.000 0.912 97 S HN 0.019 nan 8.310 nan 0.000 0.541 98 P HA -0.091 nan 4.420 nan 0.000 0.216 98 P C 1.049 178.331 177.300 -0.030 0.000 1.150 98 P CA 1.285 64.254 63.100 -0.218 0.000 0.843 98 P CB 0.003 31.515 31.700 -0.313 0.000 0.787 99 E N -0.576 119.633 120.200 0.014 0.000 2.077 99 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 99 E C 1.776 178.421 176.600 0.074 0.000 0.989 99 E CA 1.236 57.657 56.400 0.036 0.000 0.800 99 E CB -0.754 28.958 29.700 0.019 0.000 0.746 99 E HN 0.322 nan 8.360 nan 0.000 0.452 100 D N -0.212 120.242 120.400 0.090 0.000 2.117 100 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 100 D C 2.050 178.447 176.300 0.162 0.000 0.982 100 D CA 0.853 54.917 54.000 0.107 0.000 0.828 100 D CB -0.175 40.677 40.800 0.086 0.000 0.967 100 D HN 0.042 nan 8.370 nan 0.000 0.464 101 V N 1.924 121.949 119.914 0.186 0.000 2.332 101 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 101 V C 2.637 178.918 176.094 0.312 0.000 1.055 101 V CA 1.877 64.329 62.300 0.254 0.000 1.038 101 V CB -0.802 31.223 31.823 0.337 0.000 0.651 101 V HN 0.171 nan 8.190 nan 0.000 0.450 102 A N -0.704 122.267 122.820 0.251 0.000 1.902 102 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 102 A C 2.175 179.954 177.584 0.325 0.000 1.181 102 A CA 2.188 54.419 52.037 0.323 0.000 0.623 102 A CB -0.545 18.606 19.000 0.251 0.000 0.818 102 A HN 0.548 nan 8.150 nan 0.000 0.443 103 Q N -1.271 118.659 119.800 0.217 0.000 2.124 103 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 103 Q C 1.691 177.836 176.000 0.242 0.000 0.977 103 Q CA 1.992 57.908 55.803 0.187 0.000 0.850 103 Q CB -0.502 28.308 28.738 0.119 0.000 0.901 103 Q HN 0.682 nan 8.270 nan 0.000 0.429 104 F N -0.160 119.842 119.950 0.087 0.000 2.134 104 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 104 F C 1.391 177.193 175.800 0.003 0.000 1.097 104 F CA 1.394 59.405 58.000 0.018 0.000 1.264 104 F CB -0.152 38.829 39.000 -0.031 0.000 1.001 104 F HN 0.092 nan 8.300 nan 0.000 0.479 105 L N -1.134 120.096 121.223 0.012 0.000 2.072 105 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 105 L C 2.387 179.374 176.870 0.195 0.000 1.079 105 L CA 1.482 56.286 54.840 -0.059 0.000 0.752 105 L CB -1.070 41.080 42.059 0.151 0.000 0.906 105 L HN 0.239 nan 8.230 nan 0.000 0.436 106 Y N 1.292 121.736 120.300 0.241 0.000 2.145 106 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 106 Y C 2.768 178.657 175.900 -0.019 0.000 1.145 106 Y CA 2.028 60.182 58.100 0.091 0.000 1.148 106 Y CB -0.113 38.273 38.460 -0.124 0.000 0.981 106 Y HN 0.003 nan 8.280 nan 0.000 0.507 107 K N -0.182 120.238 120.400 0.032 0.000 2.020 107 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 107 K C 1.534 178.020 176.600 -0.189 0.000 1.050 107 K CA 1.909 58.144 56.287 -0.087 0.000 0.929 107 K CB -0.818 31.666 32.500 -0.027 0.000 0.714 107 K HN 0.560 nan 8.250 nan 0.000 0.443 108 G N 1.116 109.742 108.800 -0.289 0.000 2.179 108 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 108 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 108 G C -0.316 174.414 174.900 -0.283 0.000 1.010 108 G CA 0.643 45.542 45.100 -0.336 0.000 0.736 108 G HN 0.562 nan 8.290 nan 0.000 0.513 109 E N 0.223 120.271 120.200 -0.255 0.000 2.415 109 E HA 0.436 4.786 4.350 -0.000 0.000 0.260 109 E C 1.541 178.056 176.600 -0.142 0.000 1.016 109 E CA 1.154 57.464 56.400 -0.150 0.000 0.924 109 E CB -0.178 29.469 29.700 -0.089 0.000 0.961 109 E HN 1.633 nan 8.360 nan 0.000 0.459 110 G N 4.170 112.914 108.800 -0.093 0.000 2.187 110 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.261 110 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.261 110 G C -0.016 174.847 174.900 -0.060 0.000 1.000 110 G CA 0.551 45.617 45.100 -0.058 0.000 0.718 110 G HN 0.449 nan 8.290 nan 0.000 0.519 111 L N 0.145 121.297 121.223 -0.120 0.000 2.322 111 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 111 L C 0.523 177.375 176.870 -0.030 0.000 1.036 111 L CA -1.124 53.665 54.840 -0.085 0.000 0.807 111 L CB 1.327 43.211 42.059 -0.291 0.000 1.226 111 L HN 0.138 nan 8.230 nan 0.000 0.433 112 N N 2.524 121.261 118.700 0.061 0.000 2.420 112 N HA 0.022 4.761 4.740 -0.000 0.000 0.262 112 N C 0.522 176.046 175.510 0.024 0.000 1.144 112 N CA 0.215 53.277 53.050 0.020 0.000 0.952 112 N CB 1.088 39.593 38.487 0.030 0.000 1.081 112 N HN 0.572 nan 8.380 nan 0.000 0.480 113 K N 1.791 122.156 120.400 -0.059 0.000 2.288 113 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 113 K C 1.320 177.905 176.600 -0.025 0.000 1.048 113 K CA 0.978 57.226 56.287 -0.065 0.000 0.956 113 K CB 0.280 32.661 32.500 -0.198 0.000 0.746 113 K HN 0.527 nan 8.250 nan 0.000 0.461 114 T N 0.798 115.326 114.554 -0.044 0.000 2.777 114 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 114 T C 1.935 176.640 174.700 0.008 0.000 1.040 114 T CA 1.064 63.145 62.100 -0.030 0.000 1.141 114 T CB -0.050 68.785 68.868 -0.055 0.000 0.868 114 T HN -0.057 nan 8.240 nan 0.000 0.444 115 V N 1.501 121.423 119.914 0.012 0.000 2.407 115 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 115 V C 2.362 178.507 176.094 0.086 0.000 1.055 115 V CA 1.339 63.633 62.300 -0.009 0.000 1.049 115 V CB -0.684 31.083 31.823 -0.093 0.000 0.662 115 V HN 0.485 nan 8.190 nan 0.000 0.455 116 I N 0.975 121.663 120.570 0.195 0.000 2.151 116 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 116 I C 2.649 178.820 176.117 0.090 0.000 1.080 116 I CA 1.947 63.372 61.300 0.208 0.000 1.339 116 I CB -1.039 37.022 38.000 0.101 0.000 1.039 116 I HN 0.415 nan 8.210 nan 0.000 0.409 117 G N 0.412 109.274 108.800 0.103 0.000 2.440 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 117 G C 1.261 176.184 174.900 0.037 0.000 1.154 117 G CA 1.059 46.221 45.100 0.103 0.000 0.767 117 G HN 0.317 nan 8.290 nan 0.000 0.552 118 D N -0.579 119.850 120.400 0.048 0.000 2.117 118 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 118 D C 1.940 178.266 176.300 0.044 0.000 0.987 118 D CA 0.919 54.936 54.000 0.027 0.000 0.829 118 D CB -0.318 40.486 40.800 0.007 0.000 0.961 118 D HN 0.432 nan 8.370 nan 0.000 0.460 119 Y N 1.264 121.537 120.300 -0.045 0.000 2.184 119 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 119 Y C 2.234 178.118 175.900 -0.027 0.000 1.129 119 Y CA 1.122 59.213 58.100 -0.015 0.000 1.144 119 Y CB -0.325 38.169 38.460 0.055 0.000 0.995 119 Y HN -0.135 nan 8.280 nan 0.000 0.513 120 L N -0.551 120.661 121.223 -0.018 0.000 2.201 120 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 120 L C 2.359 179.127 176.870 -0.171 0.000 1.105 120 L CA 1.149 55.882 54.840 -0.178 0.000 0.775 120 L CB -0.811 41.037 42.059 -0.350 0.000 0.913 120 L HN 0.407 nan 8.230 nan 0.000 0.440 121 G N -1.109 107.619 108.800 -0.121 0.000 2.985 121 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.209 121 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.209 121 G C 0.560 175.422 174.900 -0.063 0.000 1.165 121 G CA -0.231 44.828 45.100 -0.067 0.000 0.776 121 G HN 0.157 nan 8.290 nan 0.000 0.541 122 E N 0.327 120.460 120.200 -0.111 0.000 2.383 122 E HA 0.074 4.424 4.350 -0.000 0.000 0.264 122 E C 1.178 177.731 176.600 -0.077 0.000 1.050 122 E CA -0.258 56.083 56.400 -0.098 0.000 0.896 122 E CB 0.837 30.448 29.700 -0.148 0.000 0.982 122 E HN 0.503 nan 8.360 nan 0.000 0.424 123 R N 0.590 121.064 120.500 -0.043 0.000 2.313 123 R HA 0.039 4.379 4.340 -0.000 0.000 0.199 123 R C -0.526 175.762 176.300 -0.020 0.000 0.958 123 R CA -0.084 56.001 56.100 -0.024 0.000 1.047 123 R CB -0.040 30.256 30.300 -0.008 0.000 0.955 123 R HN 0.225 nan 8.270 nan 0.000 0.481 124 D N 1.902 122.285 120.400 -0.028 0.000 2.423 124 D HA -0.025 4.615 4.640 -0.000 0.000 0.238 124 D C 0.409 176.718 176.300 0.015 0.000 1.142 124 D CA 0.131 54.131 54.000 -0.000 0.000 0.884 124 D CB 0.679 41.483 40.800 0.006 0.000 1.199 124 D HN 0.009 nan 8.370 nan 0.000 0.438 125 D N 0.762 121.189 120.400 0.046 0.000 2.123 125 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 125 D C 1.687 178.033 176.300 0.076 0.000 0.992 125 D CA 0.872 54.904 54.000 0.054 0.000 0.833 125 D CB -0.217 40.621 40.800 0.064 0.000 0.954 125 D HN 0.373 nan 8.370 nan 0.000 0.455 126 F N 2.238 122.179 119.950 -0.015 0.000 2.102 126 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 126 F C 2.012 177.798 175.800 -0.024 0.000 1.105 126 F CA 1.344 59.345 58.000 0.002 0.000 1.239 126 F CB -0.267 38.748 39.000 0.026 0.000 0.991 126 F HN -0.095 nan 8.300 nan 0.000 0.474 127 N N 0.710 119.404 118.700 -0.011 0.000 2.104 127 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 127 N C 2.074 177.477 175.510 -0.180 0.000 1.024 127 N CA 1.859 54.774 53.050 -0.225 0.000 0.853 127 N CB -0.360 37.922 38.487 -0.343 0.000 1.008 127 N HN 0.360 nan 8.380 nan 0.000 0.424 128 I N 1.625 122.131 120.570 -0.108 0.000 2.208 128 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 128 I C 2.194 178.266 176.117 -0.075 0.000 1.097 128 I CA 1.328 62.588 61.300 -0.067 0.000 1.363 128 I CB -0.099 37.883 38.000 -0.031 0.000 1.051 128 I HN 0.088 nan 8.210 nan 0.000 0.413 129 K N 0.077 120.400 120.400 -0.128 0.000 2.155 129 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 129 K C 2.040 178.543 176.600 -0.160 0.000 1.052 129 K CA 0.921 57.123 56.287 -0.142 0.000 0.948 129 K CB -0.029 32.363 32.500 -0.179 0.000 0.728 129 K HN 0.137 nan 8.250 nan 0.000 0.448 130 V N 1.665 121.431 119.914 -0.246 0.000 2.307 130 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 130 V C 2.151 178.272 176.094 0.045 0.000 1.045 130 V CA 1.359 63.590 62.300 -0.115 0.000 1.024 130 V CB -0.387 31.394 31.823 -0.070 0.000 0.651 130 V HN 0.256 nan 8.190 nan 0.000 0.449 131 L N 0.317 121.543 121.223 0.006 0.000 2.042 131 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 131 L C 2.462 179.429 176.870 0.162 0.000 1.076 131 L CA 2.358 57.245 54.840 0.079 0.000 0.749 131 L CB -0.878 41.188 42.059 0.011 0.000 0.893 131 L HN 0.394 nan 8.230 nan 0.000 0.432 132 Q N -0.104 119.744 119.800 0.079 0.000 2.061 132 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 132 Q C 2.171 178.220 176.000 0.081 0.000 0.984 132 Q CA 2.419 58.264 55.803 0.070 0.000 0.846 132 Q CB -0.641 28.112 28.738 0.024 0.000 0.902 132 Q HN 0.595 nan 8.270 nan 0.000 0.421 133 A N -0.616 122.246 122.820 0.071 0.000 1.972 133 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 133 A C 2.021 179.671 177.584 0.111 0.000 1.169 133 A CA 1.275 53.347 52.037 0.057 0.000 0.635 133 A CB -0.952 18.069 19.000 0.035 0.000 0.810 133 A HN 0.551 nan 8.150 nan 0.000 0.446 134 F N 1.071 121.060 119.950 0.065 0.000 2.102 134 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 134 F C 2.341 178.311 175.800 0.284 0.000 1.105 134 F CA 2.202 60.301 58.000 0.166 0.000 1.239 134 F CB -0.183 38.935 39.000 0.198 0.000 0.991 134 F HN 0.130 nan 8.300 nan 0.000 0.474 135 V N -2.004 118.111 119.914 0.334 0.000 2.667 135 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 135 V C 1.838 177.914 176.094 -0.029 0.000 1.065 135 V CA 1.967 64.381 62.300 0.191 0.000 1.083 135 V CB -1.005 30.896 31.823 0.130 0.000 0.692 135 V HN 0.408 nan 8.190 nan 0.000 0.468 136 E N 0.553 120.723 120.200 -0.049 0.000 2.268 136 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 136 E C 2.027 178.482 176.600 -0.240 0.000 0.995 136 E CA 1.265 57.584 56.400 -0.135 0.000 0.836 136 E CB -0.227 29.423 29.700 -0.084 0.000 0.763 136 E HN 0.623 nan 8.360 nan 0.000 0.491 137 L N 0.214 121.236 121.223 -0.336 0.000 2.478 137 L HA -0.025 4.315 4.340 -0.000 0.000 0.223 137 L C 0.209 176.615 176.870 -0.774 0.000 1.140 137 L CA 0.210 54.647 54.840 -0.673 0.000 0.842 137 L CB -0.159 41.240 42.059 -1.099 0.000 0.953 137 L HN 0.070 nan 8.230 nan 0.000 0.452 138 H N 0.365 119.123 119.070 -0.519 0.000 2.620 138 H HA 0.198 4.754 4.556 -0.000 0.000 0.313 138 H C -0.253 174.672 175.328 -0.671 0.000 1.075 138 H CA -0.299 55.449 56.048 -0.499 0.000 1.397 138 H CB 0.518 29.912 29.762 -0.613 0.000 1.446 138 H HN 0.040 nan 8.280 nan 0.000 0.493 139 E N 3.795 123.837 120.200 -0.262 0.000 2.028 139 E HA 0.074 4.424 4.350 -0.000 0.000 0.266 139 E C -0.168 176.472 176.600 0.067 0.000 0.962 139 E CA -0.205 56.110 56.400 -0.142 0.000 0.784 139 E CB 0.402 30.070 29.700 -0.052 0.000 1.114 139 E HN 0.583 nan 8.360 nan 0.000 0.414 140 F N 0.919 120.895 119.950 0.044 0.000 2.776 140 F HA 0.198 4.725 4.527 0.000 0.000 0.300 140 F C 1.341 177.097 175.800 -0.073 0.000 1.116 140 F CA -0.834 57.187 58.000 0.034 0.000 1.375 140 F CB -0.267 38.730 39.000 -0.005 0.000 1.109 140 F HN 0.312 nan 8.300 nan 0.000 0.585 141 A N 0.419 123.287 122.820 0.080 0.000 2.520 141 A HA 0.236 4.556 4.320 -0.000 0.000 0.245 141 A C 0.794 178.393 177.584 0.024 0.000 1.072 141 A CA 0.284 52.316 52.037 -0.009 0.000 0.761 141 A CB -0.307 18.679 19.000 -0.023 0.000 1.004 141 A HN 0.491 nan 8.150 nan 0.000 0.499 142 D N -0.615 119.781 120.400 -0.006 0.000 3.090 142 D HA -0.147 4.493 4.640 -0.000 0.000 0.215 142 D C -0.363 175.983 176.300 0.077 0.000 1.140 142 D CA 1.313 55.329 54.000 0.025 0.000 0.937 142 D CB -1.708 39.107 40.800 0.025 0.000 1.108 142 D HN 0.542 nan 8.370 nan 0.000 0.420 143 L N 0.928 122.225 121.223 0.123 0.000 2.325 143 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 143 L C 1.013 178.049 176.870 0.278 0.000 1.023 143 L CA -1.017 53.943 54.840 0.200 0.000 0.811 143 L CB 1.275 43.499 42.059 0.275 0.000 1.249 143 L HN -0.036 nan 8.230 nan 0.000 0.431 144 N N 1.517 120.360 118.700 0.237 0.000 2.354 144 N HA 0.039 4.779 4.740 -0.000 0.000 0.246 144 N C 0.588 176.246 175.510 0.247 0.000 1.285 144 N CA -0.549 52.656 53.050 0.259 0.000 0.925 144 N CB 0.622 39.207 38.487 0.164 0.000 1.174 144 N HN 0.520 nan 8.380 nan 0.000 0.478 145 L N 0.527 121.814 121.223 0.106 0.000 2.131 145 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 145 L C 1.720 178.609 176.870 0.032 0.000 1.092 145 L CA 1.310 56.048 54.840 -0.170 0.000 0.759 145 L CB -0.415 41.553 42.059 -0.152 0.000 0.903 145 L HN 0.592 nan 8.230 nan 0.000 0.435 146 V N -0.714 119.264 119.914 0.107 0.000 2.307 146 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 146 V C 2.512 178.718 176.094 0.186 0.000 1.045 146 V CA 1.884 64.272 62.300 0.146 0.000 1.024 146 V CB -0.611 31.237 31.823 0.041 0.000 0.651 146 V HN 0.521 nan 8.190 nan 0.000 0.449 147 Q N -0.151 119.743 119.800 0.157 0.000 2.112 147 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 147 Q C 2.387 178.531 176.000 0.241 0.000 0.987 147 Q CA 2.062 57.974 55.803 0.182 0.000 0.858 147 Q CB -0.437 28.403 28.738 0.171 0.000 0.905 147 Q HN 0.690 nan 8.270 nan 0.000 0.420 148 A N 0.526 123.475 122.820 0.215 0.000 1.898 148 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 148 A C 2.048 179.753 177.584 0.203 0.000 1.181 148 A CA 0.959 53.064 52.037 0.114 0.000 0.620 148 A CB -0.600 18.224 19.000 -0.295 0.000 0.819 148 A HN 0.294 nan 8.150 nan 0.000 0.442 149 L N -0.888 120.424 121.223 0.148 0.000 2.046 149 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 149 L C 2.887 179.806 176.870 0.081 0.000 1.077 149 L CA 1.353 56.149 54.840 -0.074 0.000 0.747 149 L CB -0.399 41.599 42.059 -0.101 0.000 0.896 149 L HN 0.372 nan 8.230 nan 0.000 0.432 150 R N -0.496 120.192 120.500 0.313 0.000 2.091 150 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 150 R C 2.287 178.766 176.300 0.299 0.000 1.136 150 R CA 1.602 57.901 56.100 0.331 0.000 0.959 150 R CB -0.368 30.101 30.300 0.282 0.000 0.856 150 R HN 0.520 nan 8.270 nan 0.000 0.437 151 Q N -0.437 119.593 119.800 0.383 0.000 2.046 151 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 151 Q C 1.949 178.331 176.000 0.637 0.000 0.975 151 Q CA 1.356 57.463 55.803 0.507 0.000 0.836 151 Q CB -0.217 28.899 28.738 0.631 0.000 0.896 151 Q HN 0.222 nan 8.270 nan 0.000 0.428 152 F N 1.328 121.540 119.950 0.436 0.000 2.102 152 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 152 F C 1.701 177.638 175.800 0.228 0.000 1.105 152 F CA 1.254 59.434 58.000 0.301 0.000 1.239 152 F CB -0.121 38.996 39.000 0.195 0.000 0.991 152 F HN -0.037 nan 8.300 nan 0.000 0.474 153 L N -1.026 120.169 121.223 -0.047 0.000 2.552 153 L HA -0.177 4.163 4.340 -0.000 0.000 0.227 153 L C 2.163 178.903 176.870 -0.216 0.000 1.146 153 L CA 0.261 54.853 54.840 -0.414 0.000 0.858 153 L CB -0.642 41.104 42.059 -0.522 0.000 0.969 153 L HN 0.453 nan 8.230 nan 0.000 0.451 154 W N -0.112 121.115 121.300 -0.122 0.000 2.658 154 W HA -0.051 4.609 4.660 -0.000 0.000 0.263 154 W C 1.783 178.271 176.519 -0.051 0.000 1.274 154 W CA 0.616 57.913 57.345 -0.080 0.000 1.343 154 W CB 0.337 29.793 29.460 -0.006 0.000 1.106 154 W HN 0.077 nan 8.180 nan 0.000 0.615 155 S N 0.213 115.957 115.700 0.075 0.000 2.527 155 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 155 S C -0.138 174.618 174.600 0.259 0.000 0.985 155 S CA 0.696 59.018 58.200 0.204 0.000 0.921 155 S CB -0.231 63.314 63.200 0.574 0.000 0.772 155 S HN 0.321 nan 8.310 nan 0.000 0.529 156 F N -1.053 118.794 119.950 -0.171 0.000 2.807 156 F HA 0.631 5.158 4.527 -0.000 0.000 0.316 156 F C -1.534 174.111 175.800 -0.257 0.000 1.162 156 F CA -1.519 56.361 58.000 -0.200 0.000 0.910 156 F CB 0.873 39.754 39.000 -0.199 0.000 1.314 156 F HN -0.482 nan 8.300 nan 0.000 0.454 157 R N 2.083 122.379 120.500 -0.340 0.000 2.393 157 R HA 0.531 4.871 4.340 -0.000 0.000 0.310 157 R C -1.000 175.176 176.300 -0.207 0.000 0.968 157 R CA -0.991 54.853 56.100 -0.426 0.000 0.867 157 R CB 1.988 32.143 30.300 -0.242 0.000 1.124 157 R HN 0.800 nan 8.270 nan 0.000 0.450 158 L N 5.060 126.090 121.223 -0.321 0.000 2.540 158 L HA 0.058 4.398 4.340 -0.000 0.000 0.276 158 L C -1.606 175.248 176.870 -0.026 0.000 1.212 158 L CA -1.063 53.748 54.840 -0.048 0.000 0.893 158 L CB -0.094 41.866 42.059 -0.165 0.000 1.138 158 L HN 0.238 nan 8.230 nan 0.000 0.491 159 P HA 0.052 nan 4.420 nan 0.000 0.273 159 P C 0.594 177.864 177.300 -0.049 0.000 1.250 159 P CA -0.248 62.851 63.100 -0.002 0.000 0.793 159 P CB 0.646 32.359 31.700 0.022 0.000 1.011 160 G N -0.326 108.442 108.800 -0.053 0.000 2.539 160 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 160 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 160 G C 0.260 175.127 174.900 -0.054 0.000 1.141 160 G CA 0.053 45.108 45.100 -0.076 0.000 0.806 160 G HN 0.495 nan 8.290 nan 0.000 0.533 161 E N 0.688 120.876 120.200 -0.020 0.000 2.324 161 E HA 0.343 4.692 4.350 -0.000 0.000 0.271 161 E C 1.381 178.000 176.600 0.031 0.000 1.028 161 E CA -0.102 56.301 56.400 0.005 0.000 0.890 161 E CB 1.405 31.111 29.700 0.010 0.000 1.004 161 E HN 0.161 nan 8.360 nan 0.000 0.431 162 A N 4.173 127.026 122.820 0.054 0.000 1.908 162 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 162 A C 1.939 179.586 177.584 0.105 0.000 1.181 162 A CA 1.496 53.599 52.037 0.111 0.000 0.627 162 A CB -0.216 18.847 19.000 0.105 0.000 0.818 162 A HN 0.707 nan 8.150 nan 0.000 0.445 163 Q N -0.611 119.230 119.800 0.069 0.000 2.124 163 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 163 Q C 2.086 178.131 176.000 0.076 0.000 0.977 163 Q CA 1.669 57.510 55.803 0.063 0.000 0.850 163 Q CB -0.159 28.602 28.738 0.038 0.000 0.901 163 Q HN 0.674 nan 8.270 nan 0.000 0.429 164 K N 0.278 120.717 120.400 0.064 0.000 2.062 164 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 164 K C 2.092 178.753 176.600 0.102 0.000 1.051 164 K CA 0.799 57.121 56.287 0.059 0.000 0.941 164 K CB -0.059 32.459 32.500 0.031 0.000 0.719 164 K HN 0.175 nan 8.250 nan 0.000 0.440 165 I N 1.465 122.112 120.570 0.129 0.000 2.208 165 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 165 I C 2.203 178.495 176.117 0.292 0.000 1.097 165 I CA 1.415 62.835 61.300 0.199 0.000 1.363 165 I CB -0.307 37.816 38.000 0.205 0.000 1.051 165 I HN 0.202 nan 8.210 nan 0.000 0.413 166 D N 0.657 121.225 120.400 0.281 0.000 2.097 166 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 166 D C 1.508 178.005 176.300 0.327 0.000 0.989 166 D CA 1.050 55.267 54.000 0.362 0.000 0.827 166 D CB 0.133 41.070 40.800 0.229 0.000 0.966 166 D HN 0.104 nan 8.370 nan 0.000 0.456 171 A N 0.896 123.830 122.820 0.190 0.000 1.902 171 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 171 A C 2.124 179.748 177.584 0.068 0.000 1.181 171 A CA 1.675 53.788 52.037 0.127 0.000 0.623 171 A CB -0.945 18.143 19.000 0.147 0.000 0.818 171 A HN 0.401 nan 8.150 nan 0.000 0.443 172 F N 1.096 120.955 119.950 -0.153 0.000 2.069 172 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 172 F C 2.514 178.267 175.800 -0.077 0.000 1.113 172 F CA 1.529 59.311 58.000 -0.364 0.000 1.214 172 F CB -0.616 37.948 39.000 -0.727 0.000 0.978 172 F HN 0.242 nan 8.300 nan 0.000 0.474 173 A N -0.239 122.545 122.820 -0.061 0.000 1.908 173 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 173 A C 2.323 179.893 177.584 -0.025 0.000 1.181 173 A CA 2.147 54.137 52.037 -0.079 0.000 0.627 173 A CB -1.334 17.769 19.000 0.171 0.000 0.818 173 A HN 0.496 nan 8.150 nan 0.000 0.445 174 S N -0.565 115.153 115.700 0.031 0.000 2.356 174 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 174 S C 2.082 176.694 174.600 0.020 0.000 1.032 174 S CA 1.642 59.867 58.200 0.042 0.000 1.005 174 S CB -0.344 62.886 63.200 0.051 0.000 0.867 174 S HN 0.664 nan 8.310 nan 0.000 0.449 175 R N 0.743 121.242 120.500 -0.002 0.000 2.073 175 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 175 R C 2.019 178.368 176.300 0.082 0.000 1.134 175 R CA 1.563 57.680 56.100 0.029 0.000 0.952 175 R CB -1.121 29.203 30.300 0.040 0.000 0.850 175 R HN 0.488 nan 8.270 nan 0.000 0.433 176 Y N -0.109 120.113 120.300 -0.130 0.000 2.128 176 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 176 Y C 2.217 178.110 175.900 -0.012 0.000 1.154 176 Y CA 2.052 60.057 58.100 -0.158 0.000 1.149 176 Y CB -0.540 37.580 38.460 -0.566 0.000 0.976 176 Y HN 0.181 nan 8.280 nan 0.000 0.505 177 C N -0.653 118.721 119.300 0.123 0.000 2.435 177 C HA -0.124 4.336 4.460 -0.000 0.000 0.279 177 C C 2.663 177.653 174.990 0.000 0.000 1.321 177 C CA 0.783 59.874 59.018 0.121 0.000 1.752 177 C CB -1.479 26.368 27.740 0.180 0.000 1.959 177 C HN 0.631 nan 8.230 nan 0.000 0.500 178 L N 0.239 121.455 121.223 -0.012 0.000 2.156 178 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 178 L C 2.302 179.132 176.870 -0.066 0.000 1.095 178 L CA 1.851 56.674 54.840 -0.029 0.000 0.770 178 L CB -0.696 41.353 42.059 -0.017 0.000 0.914 178 L HN 0.374 nan 8.230 nan 0.000 0.439 179 C N -0.127 119.111 119.300 -0.105 0.000 2.468 179 C HA 0.096 4.556 4.460 -0.000 0.000 0.277 179 C C 1.004 175.875 174.990 -0.198 0.000 1.400 179 C CA -0.052 58.888 59.018 -0.130 0.000 1.770 179 C CB -1.011 26.672 27.740 -0.096 0.000 1.905 179 C HN 0.505 nan 8.230 nan 0.000 0.519 180 N N 0.952 119.484 118.700 -0.280 0.000 2.765 180 N HA 0.187 4.927 4.740 -0.000 0.000 0.277 180 N C -2.995 172.420 175.510 -0.158 0.000 1.750 180 N CA -0.491 52.390 53.050 -0.281 0.000 0.827 180 N CB 0.862 39.023 38.487 -0.542 0.000 1.200 180 N HN 0.360 nan 8.380 nan 0.000 0.494 181 P HA 0.126 nan 4.420 nan 0.000 0.271 181 P C 0.990 178.256 177.300 -0.056 0.000 1.216 181 P CA 0.774 63.843 63.100 -0.052 0.000 0.776 181 P CB 0.998 32.675 31.700 -0.038 0.000 0.881 182 G N 1.133 109.913 108.800 -0.035 0.000 2.199 182 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 182 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 182 G C 0.796 175.645 174.900 -0.085 0.000 0.982 182 G CA 0.222 45.297 45.100 -0.040 0.000 0.632 182 G HN 0.382 nan 8.290 nan 0.000 0.529 183 V N -0.196 119.620 119.914 -0.163 0.000 2.283 183 V HA 0.288 4.408 4.120 -0.000 0.000 0.243 183 V C 1.239 177.037 176.094 -0.494 0.000 1.039 183 V CA 1.833 63.900 62.300 -0.388 0.000 1.016 183 V CB -0.419 31.068 31.823 -0.560 0.000 0.650 183 V HN 0.272 nan 8.190 nan 0.000 0.449 184 F N -0.641 119.365 119.950 0.093 0.000 2.492 184 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 184 F C 0.987 176.822 175.800 0.058 0.000 1.079 184 F CA -1.029 57.019 58.000 0.080 0.000 0.967 184 F CB 1.379 40.438 39.000 0.099 0.000 1.169 184 F HN -0.235 nan 8.300 nan 0.000 0.472 185 Q N 1.269 121.214 119.800 0.243 0.000 2.230 185 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 185 Q C -0.110 175.965 176.000 0.126 0.000 0.963 185 Q CA 0.983 56.869 55.803 0.138 0.000 0.866 185 Q CB 0.188 28.988 28.738 0.103 0.000 0.931 185 Q HN 0.683 nan 8.270 nan 0.000 0.452 186 S N -3.817 111.975 115.700 0.153 0.000 2.579 186 S HA 0.370 4.840 4.470 -0.000 0.000 0.272 186 S C 0.450 175.123 174.600 0.122 0.000 1.141 186 S CA -0.328 57.938 58.200 0.110 0.000 0.843 186 S CB 1.116 64.358 63.200 0.069 0.000 1.122 186 S HN 0.006 nan 8.310 nan 0.000 0.468 187 T N 1.404 116.016 114.554 0.096 0.000 2.759 187 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 187 T C 0.999 175.753 174.700 0.089 0.000 1.042 187 T CA 2.007 64.165 62.100 0.096 0.000 1.140 187 T CB -0.665 68.252 68.868 0.081 0.000 0.864 187 T HN 0.679 nan 8.240 nan 0.000 0.455 188 D N 0.789 121.220 120.400 0.052 0.000 2.123 188 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 188 D C 2.343 178.684 176.300 0.067 0.000 0.992 188 D CA 1.234 55.254 54.000 0.032 0.000 0.833 188 D CB -0.572 40.222 40.800 -0.010 0.000 0.954 188 D HN 0.326 nan 8.370 nan 0.000 0.455 189 T N -0.213 114.361 114.554 0.033 0.000 2.708 189 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 189 T C 2.188 176.766 174.700 -0.204 0.000 1.037 189 T CA 1.282 63.367 62.100 -0.025 0.000 1.146 189 T CB -0.735 68.156 68.868 0.040 0.000 0.865 189 T HN 0.295 nan 8.240 nan 0.000 0.435 190 C N 0.501 119.612 119.300 -0.315 0.000 2.413 190 C HA -0.115 4.345 4.460 -0.000 0.000 0.276 190 C C 2.362 177.254 174.990 -0.163 0.000 1.236 190 C CA 0.666 59.347 59.018 -0.561 0.000 1.735 190 C CB -1.453 26.114 27.740 -0.289 0.000 2.031 190 C HN 0.650 nan 8.230 nan 0.000 0.474 191 Y N 0.893 121.156 120.300 -0.062 0.000 2.097 191 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 191 Y C 2.358 178.371 175.900 0.188 0.000 1.152 191 Y CA 2.497 60.657 58.100 0.101 0.000 1.136 191 Y CB -0.317 38.226 38.460 0.140 0.000 0.975 191 Y HN 0.189 nan 8.280 nan 0.000 0.498 192 V N 0.044 120.208 119.914 0.416 0.000 2.358 192 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 192 V C 2.253 178.477 176.094 0.218 0.000 1.047 192 V CA 1.639 64.149 62.300 0.350 0.000 1.035 192 V CB -0.779 31.174 31.823 0.217 0.000 0.658 192 V HN 0.469 nan 8.190 nan 0.000 0.452 193 L N 0.046 121.307 121.223 0.064 0.000 2.083 193 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 193 L C 2.510 179.425 176.870 0.075 0.000 1.083 193 L CA 1.953 56.811 54.840 0.029 0.000 0.752 193 L CB -0.647 41.332 42.059 -0.134 0.000 0.899 193 L HN 0.259 nan 8.230 nan 0.000 0.433 194 S N -0.703 114.988 115.700 -0.015 0.000 2.359 194 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 194 S C 1.744 176.287 174.600 -0.095 0.000 1.035 194 S CA 1.782 59.919 58.200 -0.106 0.000 1.018 194 S CB -0.542 62.504 63.200 -0.256 0.000 0.876 194 S HN 0.463 nan 8.310 nan 0.000 0.448 195 F N 1.686 121.675 119.950 0.066 0.000 2.293 195 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 195 F C 2.416 178.442 175.800 0.376 0.000 1.086 195 F CA 0.503 58.639 58.000 0.228 0.000 1.375 195 F CB -0.700 38.437 39.000 0.227 0.000 1.045 195 F HN 0.164 nan 8.300 nan 0.000 0.516 196 A N 0.409 123.488 122.820 0.432 0.000 1.902 196 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 196 A C 2.237 180.076 177.584 0.426 0.000 1.181 196 A CA 1.651 53.932 52.037 0.406 0.000 0.623 196 A CB -1.029 18.177 19.000 0.343 0.000 0.818 196 A HN 0.379 nan 8.150 nan 0.000 0.443 197 I N -0.175 120.606 120.570 0.353 0.000 2.226 197 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 197 I C 1.161 177.437 176.117 0.265 0.000 1.100 197 I CA 0.476 61.919 61.300 0.239 0.000 1.374 197 I CB -0.319 37.815 38.000 0.224 0.000 1.057 197 I HN 0.271 nan 8.210 nan 0.000 0.413 201 N N -0.447 118.267 118.700 0.024 0.000 2.084 201 N HA -0.167 4.572 4.740 -0.000 0.000 0.190 201 N C 1.398 176.994 175.510 0.145 0.000 1.030 201 N CA 2.531 55.658 53.050 0.128 0.000 0.849 201 N CB 0.015 38.639 38.487 0.229 0.000 1.012 201 N HN 0.444 nan 8.380 nan 0.000 0.423 202 T N -0.787 113.812 114.554 0.075 0.000 2.674 202 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 202 T C 2.012 176.675 174.700 -0.061 0.000 1.039 202 T CA 1.535 63.604 62.100 -0.051 0.000 1.150 202 T CB -0.559 68.234 68.868 -0.126 0.000 0.864 202 T HN 0.190 nan 8.240 nan 0.000 0.427 203 S N 1.295 116.967 115.700 -0.046 0.000 2.365 203 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 203 S C 1.999 176.531 174.600 -0.113 0.000 1.039 203 S CA 1.133 59.301 58.200 -0.053 0.000 1.033 203 S CB -0.470 62.704 63.200 -0.044 0.000 0.887 203 S HN 0.363 nan 8.310 nan 0.000 0.447 204 L N -0.195 120.893 121.223 -0.224 0.000 2.341 204 L HA 0.036 4.376 4.340 -0.000 0.000 0.214 204 L C 1.813 178.376 176.870 -0.511 0.000 1.115 204 L CA 0.882 55.466 54.840 -0.428 0.000 0.820 204 L CB -0.297 41.352 42.059 -0.682 0.000 0.944 204 L HN 0.401 nan 8.230 nan 0.000 0.452 205 H N -2.411 116.647 119.070 -0.019 0.000 3.046 205 H HA 0.217 4.773 4.556 0.000 0.000 0.262 205 H C 0.168 175.559 175.328 0.104 0.000 1.044 205 H CA -0.155 55.932 56.048 0.065 0.000 1.209 205 H CB 0.579 30.409 29.762 0.113 0.000 1.507 205 H HN 0.107 nan 8.280 nan 0.000 0.507 206 N N 1.430 120.111 118.700 -0.031 0.000 2.426 206 N HA -0.025 4.715 4.740 -0.000 0.000 0.275 206 N C 1.054 176.568 175.510 0.006 0.000 1.019 206 N CA -0.124 52.815 53.050 -0.185 0.000 0.941 206 N CB 1.010 39.199 38.487 -0.496 0.000 1.123 206 N HN 0.417 nan 8.380 nan 0.000 0.486 207 H N 2.293 121.381 119.070 0.030 0.000 2.495 207 H HA 0.163 4.719 4.556 -0.000 0.000 0.287 207 H C 0.542 175.868 175.328 -0.003 0.000 1.033 207 H CA 0.990 57.054 56.048 0.027 0.000 1.307 207 H CB 0.076 29.870 29.762 0.053 0.000 1.401 207 H HN 0.508 nan 8.280 nan 0.000 0.555 208 N N 1.007 119.368 118.700 -0.565 0.000 2.573 208 N HA -0.043 4.697 4.740 -0.000 0.000 0.187 208 N C -0.403 174.953 175.510 -0.255 0.000 1.107 208 N CA 0.614 53.399 53.050 -0.441 0.000 0.918 208 N CB 0.475 38.693 38.487 -0.449 0.000 0.966 208 N HN 0.209 nan 8.380 nan 0.000 0.448 209 V N 2.160 121.992 119.914 -0.137 0.000 2.328 209 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 209 V C 1.050 177.108 176.094 -0.059 0.000 1.021 209 V CA -0.601 61.651 62.300 -0.079 0.000 0.838 209 V CB 1.862 33.684 31.823 -0.002 0.000 0.999 209 V HN 0.036 nan 8.190 nan 0.000 0.447 210 R N 1.670 122.130 120.500 -0.067 0.000 2.100 210 R HA 0.051 4.391 4.340 -0.000 0.000 0.220 210 R C 0.580 176.862 176.300 -0.030 0.000 1.091 210 R CA 0.324 56.399 56.100 -0.042 0.000 0.986 210 R CB -0.016 30.257 30.300 -0.046 0.000 0.888 210 R HN 0.744 nan 8.270 nan 0.000 0.444 211 D N 2.742 123.120 120.400 -0.037 0.000 2.383 211 D HA -0.002 4.638 4.640 -0.000 0.000 0.245 211 D C -0.628 175.665 176.300 -0.012 0.000 1.263 211 D CA 0.117 54.104 54.000 -0.022 0.000 0.936 211 D CB 0.407 41.189 40.800 -0.030 0.000 1.053 211 D HN -0.312 nan 8.370 nan 0.000 0.507 212 K N 5.270 125.668 120.400 -0.003 0.000 2.250 212 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 212 K C -2.274 174.353 176.600 0.044 0.000 1.098 212 K CA -1.933 54.355 56.287 0.001 0.000 0.916 212 K CB 0.620 33.114 32.500 -0.011 0.000 1.209 212 K HN 0.355 nan 8.250 nan 0.000 0.461 213 P HA -0.006 nan 4.420 nan 0.000 0.268 213 P C 0.165 177.573 177.300 0.179 0.000 1.205 213 P CA -0.007 63.167 63.100 0.124 0.000 0.771 213 P CB 0.430 32.238 31.700 0.180 0.000 0.858 214 T N -0.975 113.612 114.554 0.054 0.000 2.816 214 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 214 T C 1.419 175.829 174.700 -0.483 0.000 0.993 214 T CA -0.154 61.903 62.100 -0.071 0.000 0.994 214 T CB 0.737 69.568 68.868 -0.062 0.000 1.025 214 T HN 0.296 nan 8.240 nan 0.000 0.529 215 A N 0.650 122.939 122.820 -0.885 0.000 1.917 215 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 215 A C 2.192 179.548 177.584 -0.381 0.000 1.182 215 A CA 1.944 53.342 52.037 -1.064 0.000 0.633 215 A CB -1.155 17.487 19.000 -0.596 0.000 0.819 215 A HN 0.918 nan 8.150 nan 0.000 0.448 216 E N -0.759 119.311 120.200 -0.217 0.000 2.077 216 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 216 E C 2.147 178.707 176.600 -0.067 0.000 0.989 216 E CA 1.440 57.779 56.400 -0.103 0.000 0.800 216 E CB -0.237 29.421 29.700 -0.069 0.000 0.746 216 E HN 0.566 nan 8.360 nan 0.000 0.452 217 R N 0.052 120.518 120.500 -0.058 0.000 2.081 217 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 217 R C 1.951 178.285 176.300 0.058 0.000 1.131 217 R CA 1.229 57.331 56.100 0.003 0.000 0.960 217 R CB -0.883 29.433 30.300 0.026 0.000 0.856 217 R HN 0.250 nan 8.270 nan 0.000 0.436 218 F N 0.368 120.263 119.950 -0.093 0.000 2.186 218 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 218 F C 1.760 177.556 175.800 -0.006 0.000 1.090 218 F CA 1.186 59.180 58.000 -0.010 0.000 1.307 218 F CB -0.187 38.858 39.000 0.075 0.000 1.019 218 F HN 0.024 nan 8.300 nan 0.000 0.489 219 I N -0.466 120.056 120.570 -0.081 0.000 2.179 219 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 219 I C 1.344 177.381 176.117 -0.134 0.000 1.088 219 I CA 1.030 62.252 61.300 -0.130 0.000 1.357 219 I CB -0.965 37.001 38.000 -0.056 0.000 1.051 219 I HN 0.006 nan 8.210 nan 0.000 0.409 223 R N 0.396 120.849 120.500 -0.077 0.000 2.489 223 R HA 0.314 4.654 4.340 -0.000 0.000 0.287 223 R C 1.232 177.517 176.300 -0.026 0.000 1.053 223 R CA 1.310 57.383 56.100 -0.044 0.000 1.036 223 R CB 0.232 30.510 30.300 -0.037 0.000 0.966 223 R HN 0.303 nan 8.270 nan 0.000 0.432 224 G N 2.822 111.614 108.800 -0.012 0.000 2.184 224 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 224 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 224 G C 0.643 175.548 174.900 0.008 0.000 0.975 224 G CA 0.225 45.325 45.100 -0.001 0.000 0.642 224 G HN 0.602 nan 8.290 nan 0.000 0.536 225 I N 1.403 121.977 120.570 0.006 0.000 2.394 225 I HA 0.072 4.242 4.170 -0.000 0.000 0.251 225 I C 1.380 177.522 176.117 0.041 0.000 1.136 225 I CA 1.062 62.372 61.300 0.017 0.000 1.425 225 I CB -0.228 37.773 38.000 0.002 0.000 1.079 225 I HN 0.207 nan 8.210 nan 0.000 0.425 226 N N 2.454 121.189 118.700 0.059 0.000 3.243 226 N HA -0.020 4.720 4.740 -0.000 0.000 0.310 226 N C -0.451 175.098 175.510 0.065 0.000 1.313 226 N CA 0.253 53.357 53.050 0.090 0.000 1.204 226 N CB -0.664 37.889 38.487 0.111 0.000 1.483 226 N HN 0.098 nan 8.380 nan 0.000 0.553 227 E N -0.284 119.946 120.200 0.051 0.000 2.320 227 E HA -0.248 4.102 4.350 -0.000 0.000 0.234 227 E C 0.948 177.564 176.600 0.027 0.000 1.183 227 E CA 1.016 57.438 56.400 0.036 0.000 0.713 227 E CB -1.615 28.110 29.700 0.041 0.000 1.226 227 E HN 0.745 nan 8.360 nan 0.000 0.382 228 G N -1.904 106.909 108.800 0.022 0.000 2.308 228 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.221 228 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.221 228 G C 0.637 175.546 174.900 0.015 0.000 1.032 228 G CA 0.356 45.465 45.100 0.014 0.000 0.623 228 G HN 0.879 nan 8.290 nan 0.000 0.506 229 G N -0.074 108.740 108.800 0.023 0.000 2.580 229 G HA2 0.510 4.470 3.960 -0.000 0.000 0.278 229 G HA3 0.510 4.470 3.960 -0.000 0.000 0.278 229 G C -0.942 173.973 174.900 0.025 0.000 1.212 229 G CA 0.184 45.298 45.100 0.023 0.000 0.939 229 G HN 0.198 nan 8.290 nan 0.000 0.513 230 D N -0.358 120.055 120.400 0.021 0.000 2.163 230 D HA 0.366 5.006 4.640 -0.000 0.000 0.248 230 D C 0.459 176.779 176.300 0.035 0.000 1.035 230 D CA -0.164 53.847 54.000 0.018 0.000 0.872 230 D CB 2.017 42.819 40.800 0.004 0.000 1.183 230 D HN 0.092 nan 8.370 nan 0.000 0.445 231 L N 2.305 123.557 121.223 0.048 0.000 2.453 231 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 231 L C -1.840 175.056 176.870 0.043 0.000 1.179 231 L CA -1.564 53.318 54.840 0.071 0.000 0.813 231 L CB 0.000 42.135 42.059 0.126 0.000 1.110 231 L HN 0.121 nan 8.230 nan 0.000 0.466 232 P HA -0.039 nan 4.420 nan 0.000 0.264 232 P C 0.298 177.620 177.300 0.037 0.000 1.193 232 P CA 0.051 63.168 63.100 0.029 0.000 0.763 232 P CB 0.558 32.271 31.700 0.022 0.000 0.810 233 E N 2.762 122.977 120.200 0.026 0.000 2.118 233 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 233 E C 1.538 178.165 176.600 0.045 0.000 0.992 233 E CA 1.271 57.687 56.400 0.027 0.000 0.804 233 E CB -0.005 29.703 29.700 0.013 0.000 0.741 233 E HN 0.574 nan 8.360 nan 0.000 0.458 234 E N -0.046 120.180 120.200 0.042 0.000 2.077 234 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 234 E C 2.170 178.814 176.600 0.073 0.000 0.989 234 E CA 1.025 57.455 56.400 0.050 0.000 0.800 234 E CB -0.096 29.626 29.700 0.037 0.000 0.746 234 E HN 0.315 nan 8.360 nan 0.000 0.452 235 L N 0.915 122.182 121.223 0.074 0.000 2.017 235 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 235 L C 2.198 179.160 176.870 0.153 0.000 1.073 235 L CA 1.611 56.510 54.840 0.100 0.000 0.745 235 L CB -0.420 41.690 42.059 0.084 0.000 0.894 235 L HN 0.217 nan 8.230 nan 0.000 0.432 236 L N -1.013 120.304 121.223 0.156 0.000 2.131 236 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 236 L C 2.762 179.811 176.870 0.298 0.000 1.092 236 L CA 1.135 56.113 54.840 0.231 0.000 0.759 236 L CB -0.473 41.659 42.059 0.122 0.000 0.903 236 L HN 0.258 nan 8.230 nan 0.000 0.435 237 R N -0.202 120.413 120.500 0.192 0.000 2.075 237 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 237 R C 2.132 178.550 176.300 0.198 0.000 1.126 237 R CA 1.290 57.498 56.100 0.181 0.000 0.963 237 R CB -0.310 30.050 30.300 0.099 0.000 0.858 237 R HN 0.435 nan 8.270 nan 0.000 0.435 238 N N 0.986 119.777 118.700 0.153 0.000 2.120 238 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 238 N C 1.953 177.536 175.510 0.123 0.000 1.024 238 N CA 1.212 54.335 53.050 0.122 0.000 0.852 238 N CB -0.298 38.249 38.487 0.100 0.000 1.003 238 N HN 0.201 nan 8.380 nan 0.000 0.424 239 L N -0.345 120.978 121.223 0.167 0.000 2.017 239 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 239 L C 2.410 179.315 176.870 0.057 0.000 1.073 239 L CA 1.302 56.227 54.840 0.142 0.000 0.745 239 L CB -0.757 41.451 42.059 0.249 0.000 0.894 239 L HN 0.118 nan 8.230 nan 0.000 0.432 240 Y N 1.121 121.416 120.300 -0.008 0.000 2.128 240 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 240 Y C 2.671 178.502 175.900 -0.114 0.000 1.154 240 Y CA 1.722 59.721 58.100 -0.168 0.000 1.149 240 Y CB 0.014 38.446 38.460 -0.048 0.000 0.976 240 Y HN 0.129 nan 8.280 nan 0.000 0.505 241 E N -0.482 119.778 120.200 0.100 0.000 2.150 241 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 241 E C 2.429 178.984 176.600 -0.076 0.000 0.985 241 E CA 1.083 57.498 56.400 0.024 0.000 0.814 241 E CB -0.497 29.266 29.700 0.106 0.000 0.752 241 E HN 0.432 nan 8.360 nan 0.000 0.466 242 S N 0.419 116.077 115.700 -0.071 0.000 2.355 242 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 242 S C 1.940 176.434 174.600 -0.177 0.000 1.031 242 S CA 0.628 58.771 58.200 -0.095 0.000 0.993 242 S CB -0.004 63.157 63.200 -0.064 0.000 0.859 242 S HN 0.080 nan 8.310 nan 0.000 0.453 243 I N 2.003 122.419 120.570 -0.257 0.000 2.226 243 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 243 I C 2.502 178.529 176.117 -0.149 0.000 1.100 243 I CA 1.428 62.542 61.300 -0.310 0.000 1.374 243 I CB -1.264 36.497 38.000 -0.399 0.000 1.057 243 I HN 0.418 nan 8.210 nan 0.000 0.413 244 K N 0.997 121.211 120.400 -0.310 0.000 2.032 244 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 244 K C 1.973 178.540 176.600 -0.055 0.000 1.048 244 K CA 2.115 58.239 56.287 -0.271 0.000 0.927 244 K CB -0.137 32.110 32.500 -0.422 0.000 0.712 244 K HN 0.180 nan 8.250 nan 0.000 0.441 245 N N 0.659 119.314 118.700 -0.075 0.000 2.120 245 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 245 N C -0.226 175.255 175.510 -0.049 0.000 1.024 245 N CA 1.210 54.236 53.050 -0.042 0.000 0.852 245 N CB 0.307 38.766 38.487 -0.046 0.000 1.003 245 N HN 0.270 nan 8.380 nan 0.000 0.424 246 E N -0.342 119.794 120.200 -0.106 0.000 2.274 246 E HA 0.301 4.651 4.350 -0.000 0.000 0.269 246 E C -2.740 173.664 176.600 -0.328 0.000 0.891 246 E CA -2.378 53.915 56.400 -0.180 0.000 0.784 246 E CB 1.835 31.450 29.700 -0.141 0.000 1.225 246 E HN 0.076 nan 8.360 nan 0.000 0.412 247 P HA 0.065 nan 4.420 nan 0.000 0.272 247 P C -0.437 176.673 177.300 -0.317 0.000 1.240 247 P CA -0.241 62.462 63.100 -0.662 0.000 0.791 247 P CB 0.418 31.603 31.700 -0.859 0.000 0.978 248 F N 0.452 120.323 119.950 -0.132 0.000 2.578 248 F HA 0.086 4.613 4.527 -0.000 0.000 0.381 248 F C 1.681 177.446 175.800 -0.058 0.000 1.069 248 F CA 0.590 58.546 58.000 -0.073 0.000 1.231 248 F CB -0.181 38.786 39.000 -0.055 0.000 1.086 248 F HN 0.131 nan 8.300 nan 0.000 0.564 249 K N 4.807 125.323 120.400 0.192 0.000 2.276 249 K HA 0.364 4.684 4.320 -0.000 0.000 0.285 249 K C -0.928 175.849 176.600 0.295 0.000 1.062 249 K CA -0.439 55.945 56.287 0.161 0.000 0.918 249 K CB 0.403 32.934 32.500 0.052 0.000 1.055 249 K HN 0.389 nan 8.250 nan 0.000 0.477 250 I N 6.877 127.570 120.570 0.205 0.000 2.404 250 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 250 I C -2.092 174.019 176.117 -0.012 0.000 0.992 250 I CA -2.964 58.370 61.300 0.057 0.000 1.149 250 I CB 1.206 39.169 38.000 -0.062 0.000 1.315 250 I HN 0.547 nan 8.210 nan 0.000 0.446 251 P HA 0.198 nan 4.420 nan 0.000 0.278 251 P C -0.440 176.656 177.300 -0.340 0.000 1.238 251 P CA -0.115 62.596 63.100 -0.648 0.000 0.794 251 P CB 0.556 31.537 31.700 -1.199 0.000 0.955 252 E N -1.345 118.712 120.200 -0.239 0.000 2.328 252 E HA -0.228 4.122 4.350 -0.000 0.000 0.233 252 E C -0.094 176.430 176.600 -0.127 0.000 1.219 252 E CA 0.509 56.815 56.400 -0.156 0.000 0.717 252 E CB -1.395 28.206 29.700 -0.166 0.000 1.210 252 E HN 0.498 nan 8.360 nan 0.000 0.381 253 D N 1.155 121.491 120.400 -0.106 0.000 2.401 253 D HA -0.024 4.616 4.640 -0.000 0.000 0.254 253 D C 0.819 177.066 176.300 -0.089 0.000 1.192 253 D CA 0.089 54.028 54.000 -0.102 0.000 0.885 253 D CB 0.665 41.411 40.800 -0.090 0.000 1.147 253 D HN 0.230 nan 8.370 nan 0.000 0.478 254 D N 2.366 122.714 120.400 -0.086 0.000 2.369 254 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 254 D C 1.433 177.699 176.300 -0.058 0.000 1.077 254 D CA 0.417 54.379 54.000 -0.064 0.000 0.842 254 D CB 0.029 40.796 40.800 -0.054 0.000 0.947 254 D HN 0.590 nan 8.370 nan 0.000 0.509 255 G N 1.082 109.828 108.800 -0.090 0.000 2.179 255 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 255 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 255 G C 0.680 175.592 174.900 0.018 0.000 0.977 255 G CA 0.342 45.381 45.100 -0.103 0.000 0.641 255 G HN 0.494 nan 8.290 nan 0.000 0.533 256 N N 0.350 119.056 118.700 0.010 0.000 2.230 256 N HA 0.300 5.040 4.740 -0.000 0.000 0.202 256 N C 0.221 175.732 175.510 0.002 0.000 1.119 256 N CA 0.017 53.089 53.050 0.037 0.000 0.851 256 N CB 0.487 38.979 38.487 0.009 0.000 0.990 256 N HN 0.485 nan 8.380 nan 0.000 0.497 257 D N 0.601 120.995 120.400 -0.011 0.000 2.399 257 D HA 0.019 4.659 4.640 -0.000 0.000 0.241 257 D C 1.127 177.385 176.300 -0.070 0.000 1.133 257 D CA -0.120 53.840 54.000 -0.067 0.000 0.890 257 D CB 0.992 41.740 40.800 -0.087 0.000 1.201 257 D HN -0.030 nan 8.370 nan 0.000 0.432 258 L N 2.524 123.647 121.223 -0.167 0.000 2.043 258 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 258 L C 2.249 179.042 176.870 -0.128 0.000 1.075 258 L CA 2.067 56.764 54.840 -0.237 0.000 0.752 258 L CB -0.617 41.199 42.059 -0.406 0.000 0.891 258 L HN 0.772 nan 8.230 nan 0.000 0.432 259 T N -3.865 110.638 114.554 -0.084 0.000 2.897 259 T HA -0.297 4.053 4.350 -0.000 0.000 0.271 259 T C 1.544 176.338 174.700 0.157 0.000 1.084 259 T CA 1.555 63.682 62.100 0.044 0.000 1.123 259 T CB -0.551 68.329 68.868 0.019 0.000 0.865 259 T HN 0.541 nan 8.240 nan 0.000 0.496 260 Y N 2.190 122.470 120.300 -0.033 0.000 2.481 260 Y HA 0.259 4.809 4.550 0.000 0.000 0.258 260 Y C 1.511 177.329 175.900 -0.137 0.000 1.103 260 Y CA 0.673 58.761 58.100 -0.020 0.000 1.287 260 Y CB 0.747 39.209 38.460 0.002 0.000 1.108 260 Y HN 0.400 nan 8.280 nan 0.000 0.529 261 T N -2.430 111.962 114.554 -0.270 0.000 3.487 261 T HA 0.179 4.529 4.350 -0.000 0.000 0.287 261 T C -0.708 173.495 174.700 -0.829 0.000 1.004 261 T CA -0.290 61.361 62.100 -0.748 0.000 0.977 261 T CB -1.140 67.567 68.868 -0.269 0.000 1.180 261 T HN 0.066 nan 8.240 nan 0.000 0.490 262 F N 3.309 122.844 119.950 -0.692 0.000 2.384 262 F HA 0.653 5.180 4.527 0.000 0.000 0.359 262 F C -1.231 174.441 175.800 -0.214 0.000 1.143 262 F CA -2.989 54.820 58.000 -0.318 0.000 1.216 262 F CB -0.712 38.254 39.000 -0.056 0.000 1.512 262 F HN 0.116 nan 8.300 nan 0.000 0.573 263 F N 2.471 122.549 119.950 0.212 0.000 2.377 263 F HA 0.267 4.794 4.527 0.000 0.000 0.328 263 F C 0.913 176.696 175.800 -0.028 0.000 1.094 263 F CA -1.020 56.998 58.000 0.030 0.000 1.093 263 F CB 0.298 39.325 39.000 0.045 0.000 1.214 263 F HN 0.258 nan 8.300 nan 0.000 0.518 264 N N 3.868 122.604 118.700 0.059 0.000 2.452 264 N HA 0.108 4.848 4.740 -0.000 0.000 0.266 264 N C -1.854 173.582 175.510 -0.122 0.000 1.175 264 N CA -1.509 51.487 53.050 -0.090 0.000 0.945 264 N CB 0.831 39.256 38.487 -0.103 0.000 1.063 264 N HN 0.243 nan 8.380 nan 0.000 0.472 265 P HA 0.221 nan 4.420 nan 0.000 0.257 265 P C -0.877 176.287 177.300 -0.226 0.000 1.281 265 P CA 0.129 63.035 63.100 -0.323 0.000 0.826 265 P CB 0.501 31.722 31.700 -0.798 0.000 1.237 266 D N 0.414 120.691 120.400 -0.206 0.000 2.350 266 D HA 0.512 5.152 4.640 -0.000 0.000 0.245 266 D C -0.214 175.959 176.300 -0.212 0.000 1.036 266 D CA -0.164 53.740 54.000 -0.161 0.000 0.848 266 D CB 2.128 42.851 40.800 -0.127 0.000 1.307 266 D HN -0.110 nan 8.370 nan 0.000 0.469 267 R N 0.648 121.006 120.500 -0.236 0.000 2.664 267 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 267 R C -1.642 174.461 176.300 -0.328 0.000 1.046 267 R CA -0.678 55.162 56.100 -0.434 0.000 0.885 267 R CB 1.737 31.500 30.300 -0.895 0.000 1.254 267 R HN 0.575 nan 8.270 nan 0.000 0.465 268 E N 1.732 121.727 120.200 -0.342 0.000 2.367 268 E HA 0.797 5.147 4.350 -0.000 0.000 0.273 268 E C -0.765 175.593 176.600 -0.405 0.000 0.903 268 E CA -1.028 55.189 56.400 -0.305 0.000 0.764 268 E CB 2.608 32.195 29.700 -0.189 0.000 1.252 268 E HN 0.816 nan 8.360 nan 0.000 0.446 269 G N 0.820 109.128 108.800 -0.820 0.000 2.337 269 G HA2 0.189 4.149 3.960 -0.000 0.000 0.298 269 G HA3 0.189 4.149 3.960 -0.000 0.000 0.298 269 G C -2.076 172.556 174.900 -0.446 0.000 1.335 269 G CA -1.183 43.553 45.100 -0.607 0.000 0.875 269 G HN 0.428 nan 8.290 nan 0.000 0.579 270 W N 0.029 121.443 121.300 0.191 0.000 2.315 270 W HA 0.721 5.381 4.660 0.000 0.000 0.316 270 W C 0.406 176.971 176.519 0.077 0.000 1.211 270 W CA -0.471 57.028 57.345 0.257 0.000 1.201 270 W CB 1.136 30.780 29.460 0.307 0.000 1.184 270 W HN 0.361 nan 8.180 nan 0.000 0.544 271 L N 3.228 124.627 121.223 0.294 0.000 2.415 271 L HA 0.521 4.861 4.340 -0.000 0.000 0.256 271 L C -0.562 176.388 176.870 0.134 0.000 1.010 271 L CA -1.283 53.532 54.840 -0.042 0.000 0.826 271 L CB 1.635 43.267 42.059 -0.712 0.000 1.405 271 L HN 0.189 nan 8.230 nan 0.000 0.410 272 L N 1.928 123.181 121.223 0.050 0.000 2.325 272 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 272 L C -0.443 176.573 176.870 0.244 0.000 1.054 272 L CA -0.618 54.338 54.840 0.193 0.000 0.804 272 L CB 1.468 43.610 42.059 0.139 0.000 1.200 272 L HN 0.593 nan 8.230 nan 0.000 0.436 273 K N 2.281 122.858 120.400 0.295 0.000 2.371 273 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 273 K C -1.310 175.218 176.600 -0.119 0.000 0.934 273 K CA -0.966 55.376 56.287 0.092 0.000 0.798 273 K CB 2.467 34.977 32.500 0.017 0.000 1.204 273 K HN 0.226 nan 8.250 nan 0.000 0.427 274 L N 2.136 123.006 121.223 -0.588 0.000 2.326 274 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 274 L C 0.402 177.055 176.870 -0.362 0.000 1.092 274 L CA 0.564 54.840 54.840 -0.940 0.000 0.810 274 L CB 1.250 42.521 42.059 -1.312 0.000 1.153 274 L HN 0.920 nan 8.230 nan 0.000 0.439 275 G N 2.688 111.295 108.800 -0.321 0.000 2.699 275 G HA2 0.362 4.322 3.960 -0.000 0.000 0.246 275 G HA3 0.362 4.322 3.960 -0.000 0.000 0.246 275 G C 0.612 175.275 174.900 -0.394 0.000 1.219 275 G CA -0.015 44.973 45.100 -0.186 0.000 0.866 275 G HN 0.975 nan 8.290 nan 0.000 0.572 276 G N -0.573 107.828 108.800 -0.665 0.000 2.658 276 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 276 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 276 G C 1.639 176.204 174.900 -0.560 0.000 1.319 276 G CA 0.701 45.083 45.100 -1.196 0.000 0.885 276 G HN 0.599 nan 8.290 nan 0.000 0.553 277 R N -0.569 119.716 120.500 -0.359 0.000 2.062 277 R HA 0.062 4.402 4.340 -0.000 0.000 0.229 277 R C 0.345 176.533 176.300 -0.187 0.000 1.128 277 R CA 0.567 56.532 56.100 -0.224 0.000 0.960 277 R CB -0.387 29.822 30.300 -0.152 0.000 0.855 277 R HN 0.189 nan 8.270 nan 0.000 0.432 278 V N 3.667 123.479 119.914 -0.170 0.000 2.385 278 V HA 0.122 4.242 4.120 -0.000 0.000 0.269 278 V C -0.288 175.700 176.094 -0.177 0.000 1.043 278 V CA -0.342 61.875 62.300 -0.137 0.000 0.906 278 V CB 1.495 33.263 31.823 -0.092 0.000 0.995 278 V HN 0.188 nan 8.190 nan 0.000 0.467 279 K N 4.154 124.445 120.400 -0.182 0.000 2.307 279 K HA 0.218 4.538 4.320 -0.000 0.000 0.240 279 K C 0.430 176.885 176.600 -0.242 0.000 1.214 279 K CA -0.084 56.051 56.287 -0.254 0.000 1.149 279 K CB -0.120 32.238 32.500 -0.236 0.000 1.668 279 K HN 0.802 nan 8.250 nan 0.000 0.314 280 T N -2.237 112.190 114.554 -0.212 0.000 2.859 280 T HA 0.465 4.815 4.350 -0.000 0.000 0.281 280 T C -0.262 174.342 174.700 -0.161 0.000 1.005 280 T CA -0.851 61.178 62.100 -0.119 0.000 1.025 280 T CB 1.008 69.859 68.868 -0.029 0.000 0.977 280 T HN 0.300 nan 8.240 nan 0.000 0.458 281 W N 2.099 123.394 121.300 -0.009 0.000 2.316 281 W HA 0.528 5.188 4.660 -0.000 0.000 0.311 281 W C 0.443 176.967 176.519 0.009 0.000 1.217 281 W CA -0.678 56.663 57.345 -0.007 0.000 1.199 281 W CB 1.039 30.489 29.460 -0.016 0.000 1.202 281 W HN 0.282 nan 8.180 nan 0.000 0.528 282 K N 3.342 123.905 120.400 0.271 0.000 2.427 282 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 282 K C -0.783 175.954 176.600 0.227 0.000 0.931 282 K CA -1.373 55.029 56.287 0.193 0.000 0.793 282 K CB 2.290 34.866 32.500 0.126 0.000 1.211 282 K HN 0.483 nan 8.250 nan 0.000 0.426 283 R N 2.533 123.157 120.500 0.206 0.000 2.298 283 R HA 0.221 4.561 4.340 -0.000 0.000 0.310 283 R C -0.439 176.079 176.300 0.364 0.000 1.068 283 R CA -0.137 56.125 56.100 0.270 0.000 0.957 283 R CB 0.516 30.928 30.300 0.187 0.000 1.003 283 R HN 0.411 nan 8.270 nan 0.000 0.454 284 R N 3.716 124.516 120.500 0.500 0.000 2.725 284 R HA 0.166 4.506 4.340 -0.000 0.000 0.277 284 R C -1.138 175.517 176.300 0.592 0.000 0.987 284 R CA -0.690 55.691 56.100 0.470 0.000 0.901 284 R CB 1.354 31.782 30.300 0.212 0.000 1.207 284 R HN 0.712 nan 8.270 nan 0.000 0.463 285 W N 4.325 125.736 121.300 0.185 0.000 2.335 285 W HA 0.316 4.976 4.660 0.000 0.000 0.306 285 W C -1.428 175.165 176.519 0.122 0.000 1.216 285 W CA -0.265 57.002 57.345 -0.129 0.000 1.237 285 W CB 0.409 29.624 29.460 -0.408 0.000 1.243 285 W HN 0.368 nan 8.180 nan 0.000 0.493 286 F N 6.169 125.843 119.950 -0.461 0.000 2.443 286 F HA 0.474 5.001 4.527 -0.000 0.000 0.335 286 F C 0.222 175.890 175.800 -0.220 0.000 1.104 286 F CA -0.639 57.248 58.000 -0.187 0.000 1.013 286 F CB 1.322 40.135 39.000 -0.313 0.000 1.136 286 F HN 0.032 nan 8.300 nan 0.000 0.470 287 I N 4.916 125.645 120.570 0.264 0.000 2.439 287 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 287 I C -1.318 175.026 176.117 0.378 0.000 1.021 287 I CA -0.960 60.489 61.300 0.248 0.000 1.091 287 I CB 1.832 39.968 38.000 0.227 0.000 1.242 287 I HN 0.268 nan 8.210 nan 0.000 0.439 288 L N 7.039 128.454 121.223 0.320 0.000 2.257 288 L HA 0.658 4.998 4.340 -0.000 0.000 0.290 288 L C -0.278 176.683 176.870 0.151 0.000 1.044 288 L CA 0.688 55.693 54.840 0.274 0.000 0.810 288 L CB 1.025 43.236 42.059 0.253 0.000 1.193 288 L HN 0.674 nan 8.230 nan 0.000 0.425 289 T N 2.677 117.350 114.554 0.199 0.000 2.942 289 T HA 0.353 4.703 4.350 -0.000 0.000 0.327 289 T C -1.033 173.768 174.700 0.169 0.000 1.360 289 T CA -0.376 61.795 62.100 0.118 0.000 1.055 289 T CB 0.765 69.670 68.868 0.061 0.000 1.261 289 T HN 0.648 nan 8.240 nan 0.000 0.485 290 D N 2.553 123.006 120.400 0.089 0.000 2.751 290 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 290 D C 0.513 176.872 176.300 0.098 0.000 1.149 290 D CA 1.509 55.568 54.000 0.098 0.000 0.682 290 D CB -1.277 39.604 40.800 0.134 0.000 1.068 290 D HN 0.856 nan 8.370 nan 0.000 0.429 291 N N -1.515 117.231 118.700 0.077 0.000 2.708 291 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 291 N C -1.279 174.260 175.510 0.049 0.000 1.097 291 N CA 1.344 54.436 53.050 0.069 0.000 0.710 291 N CB -1.130 37.404 38.487 0.077 0.000 1.032 291 N HN 0.566 nan 8.380 nan 0.000 0.551 292 C N -0.240 119.102 119.300 0.070 0.000 2.712 292 C HA 0.620 5.080 4.460 -0.000 0.000 0.308 292 C C -0.252 174.760 174.990 0.037 0.000 1.201 292 C CA -1.134 57.862 59.018 -0.037 0.000 1.554 292 C CB 1.441 29.058 27.740 -0.205 0.000 2.117 292 C HN 0.323 nan 8.230 nan 0.000 0.480 293 L N 3.284 124.481 121.223 -0.044 0.000 2.264 293 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 293 L C -0.866 175.991 176.870 -0.022 0.000 1.039 293 L CA 0.019 54.932 54.840 0.121 0.000 0.829 293 L CB -0.302 41.851 42.059 0.158 0.000 1.211 293 L HN 0.600 nan 8.230 nan 0.000 0.427 294 Y N 4.614 124.942 120.300 0.046 0.000 2.320 294 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 294 Y C -0.290 175.446 175.900 -0.274 0.000 1.055 294 Y CA -0.379 57.620 58.100 -0.168 0.000 1.143 294 Y CB 1.003 39.431 38.460 -0.052 0.000 1.193 294 Y HN 0.548 nan 8.280 nan 0.000 0.477 295 Y N 0.319 120.271 120.300 -0.581 0.000 2.462 295 Y HA 0.824 5.374 4.550 -0.000 0.000 0.346 295 Y C -1.831 173.703 175.900 -0.611 0.000 0.976 295 Y CA -2.279 55.351 58.100 -0.783 0.000 1.044 295 Y CB 1.216 38.800 38.460 -1.461 0.000 1.230 295 Y HN 0.371 nan 8.280 nan 0.000 0.455 296 F N 1.069 120.989 119.950 -0.051 0.000 2.563 296 F HA 0.370 4.897 4.527 -0.000 0.000 0.316 296 F C 1.214 177.054 175.800 0.068 0.000 1.076 296 F CA -1.011 57.004 58.000 0.024 0.000 0.921 296 F CB 2.451 41.524 39.000 0.122 0.000 1.209 296 F HN 0.779 nan 8.300 nan 0.000 0.462 297 E N 1.540 121.827 120.200 0.144 0.000 2.031 297 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 297 E C -0.640 175.874 176.600 -0.143 0.000 0.994 297 E CA 1.492 57.838 56.400 -0.091 0.000 0.800 297 E CB 0.180 29.686 29.700 -0.323 0.000 0.752 297 E HN 0.535 nan 8.360 nan 0.000 0.447 298 Y N -0.777 119.684 120.300 0.269 0.000 2.524 298 Y HA 0.152 4.702 4.550 -0.000 0.000 0.344 298 Y C 1.349 177.294 175.900 0.076 0.000 1.012 298 Y CA -0.335 57.890 58.100 0.208 0.000 1.068 298 Y CB 1.678 40.214 38.460 0.127 0.000 1.249 298 Y HN -0.045 nan 8.280 nan 0.000 0.468 299 T N -4.112 110.494 114.554 0.088 0.000 2.897 299 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 299 T C 1.244 175.786 174.700 -0.264 0.000 1.084 299 T CA 1.832 63.701 62.100 -0.385 0.000 1.123 299 T CB -0.606 67.904 68.868 -0.596 0.000 0.865 299 T HN 0.792 nan 8.240 nan 0.000 0.496 300 T N -1.724 112.797 114.554 -0.056 0.000 3.107 300 T HA 0.165 4.515 4.350 -0.000 0.000 0.249 300 T C 0.127 174.836 174.700 0.015 0.000 1.096 300 T CA -0.492 61.578 62.100 -0.050 0.000 1.012 300 T CB -0.201 68.643 68.868 -0.040 0.000 0.977 300 T HN 0.197 nan 8.240 nan 0.000 0.527 301 D N 1.952 122.414 120.400 0.103 0.000 2.424 301 D HA 0.239 4.879 4.640 -0.000 0.000 0.244 301 D C 0.915 177.306 176.300 0.151 0.000 1.134 301 D CA -0.043 54.071 54.000 0.190 0.000 0.881 301 D CB 1.497 42.505 40.800 0.346 0.000 1.191 301 D HN 0.231 nan 8.370 nan 0.000 0.445 302 K N 0.910 121.393 120.400 0.138 0.000 2.116 302 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 302 K C 0.321 177.056 176.600 0.226 0.000 1.052 302 K CA 0.616 56.976 56.287 0.122 0.000 0.952 302 K CB 0.360 32.901 32.500 0.067 0.000 0.729 302 K HN 0.374 nan 8.250 nan 0.000 0.446 303 E N 1.364 121.691 120.200 0.212 0.000 2.179 303 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 303 E C -2.476 174.146 176.600 0.038 0.000 0.945 303 E CA -2.587 53.894 56.400 0.134 0.000 0.792 303 E CB 1.221 30.948 29.700 0.046 0.000 1.125 303 E HN 0.025 nan 8.360 nan 0.000 0.397 304 P HA 0.114 nan 4.420 nan 0.000 0.272 304 P C 0.512 177.469 177.300 -0.571 0.000 1.223 304 P CA -0.218 62.305 63.100 -0.962 0.000 0.784 304 P CB 1.112 32.270 31.700 -0.903 0.000 0.923 305 R N 1.712 121.825 120.500 -0.646 0.000 2.115 305 R HA 0.137 4.477 4.340 -0.000 0.000 0.226 305 R C 0.815 176.712 176.300 -0.671 0.000 1.100 305 R CA 1.598 57.420 56.100 -0.464 0.000 0.980 305 R CB -0.649 29.497 30.300 -0.257 0.000 0.875 305 R HN 0.742 nan 8.270 nan 0.000 0.445 306 G N -1.356 106.676 108.800 -1.280 0.000 2.623 306 G HA2 0.558 4.518 3.960 -0.000 0.000 0.290 306 G HA3 0.558 4.518 3.960 -0.000 0.000 0.290 306 G C -1.630 172.666 174.900 -1.007 0.000 1.437 306 G CA -0.753 43.663 45.100 -1.141 0.000 0.798 306 G HN 0.059 nan 8.290 nan 0.000 0.488 307 I N 0.334 120.583 120.570 -0.535 0.000 2.571 307 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 307 I C -0.942 174.980 176.117 -0.325 0.000 1.115 307 I CA -0.581 60.408 61.300 -0.518 0.000 1.045 307 I CB 2.415 40.077 38.000 -0.565 0.000 1.238 307 I HN 0.251 nan 8.210 nan 0.000 0.424 308 I N 7.368 127.746 120.570 -0.320 0.000 2.405 308 I HA 0.354 4.524 4.170 -0.000 0.000 0.280 308 I C -2.453 173.528 176.117 -0.227 0.000 1.027 308 I CA -1.903 59.222 61.300 -0.292 0.000 1.161 308 I CB 1.287 39.001 38.000 -0.475 0.000 1.300 308 I HN 0.182 nan 8.210 nan 0.000 0.463 309 P HA 0.134 nan 4.420 nan 0.000 0.268 309 P C 0.455 177.716 177.300 -0.066 0.000 1.204 309 P CA -0.030 63.007 63.100 -0.106 0.000 0.768 309 P CB 0.763 32.418 31.700 -0.075 0.000 0.842 310 L N 1.099 122.303 121.223 -0.032 0.000 2.592 310 L HA 0.139 4.479 4.340 -0.000 0.000 0.227 310 L C 1.127 178.001 176.870 0.008 0.000 1.127 310 L CA 0.182 55.019 54.840 -0.005 0.000 0.884 310 L CB -0.315 41.758 42.059 0.022 0.000 1.065 310 L HN 0.428 nan 8.230 nan 0.000 0.457 311 E N 1.683 121.887 120.200 0.007 0.000 2.480 311 E HA -0.103 4.247 4.350 -0.000 0.000 0.258 311 E C 0.195 176.800 176.600 0.008 0.000 0.984 311 E CA 0.173 56.582 56.400 0.015 0.000 0.930 311 E CB 0.198 29.907 29.700 0.014 0.000 0.936 311 E HN 0.233 nan 8.360 nan 0.000 0.466 312 N N 1.961 120.668 118.700 0.011 0.000 2.909 312 N HA -0.211 4.529 4.740 -0.000 0.000 0.242 312 N C -0.672 174.823 175.510 -0.025 0.000 0.975 312 N CA 0.813 53.866 53.050 0.007 0.000 0.921 312 N CB -1.209 37.295 38.487 0.029 0.000 1.112 312 N HN 0.395 nan 8.380 nan 0.000 0.581 313 L N 0.788 121.990 121.223 -0.035 0.000 2.375 313 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 313 L C 1.083 177.877 176.870 -0.127 0.000 1.058 313 L CA -0.398 54.392 54.840 -0.084 0.000 0.803 313 L CB 1.638 43.684 42.059 -0.022 0.000 1.212 313 L HN 0.235 nan 8.230 nan 0.000 0.451 314 S N 0.406 115.947 115.700 -0.264 0.000 2.697 314 S HA 0.722 5.192 4.470 -0.000 0.000 0.289 314 S C -0.841 173.742 174.600 -0.028 0.000 1.149 314 S CA -0.875 57.214 58.200 -0.185 0.000 0.850 314 S CB 1.818 64.879 63.200 -0.232 0.000 1.151 314 S HN 0.403 nan 8.310 nan 0.000 0.491 315 I N 1.363 122.005 120.570 0.120 0.000 2.493 315 I HA 0.567 4.737 4.170 -0.000 0.000 0.298 315 I C -0.070 176.250 176.117 0.338 0.000 0.998 315 I CA -0.853 60.594 61.300 0.246 0.000 1.137 315 I CB 1.832 39.865 38.000 0.055 0.000 1.310 315 I HN 0.778 nan 8.210 nan 0.000 0.445 316 R N 4.278 124.988 120.500 0.351 0.000 2.628 316 R HA 0.543 4.883 4.340 -0.000 0.000 0.288 316 R C -1.172 175.233 176.300 0.175 0.000 0.980 316 R CA -0.851 55.364 56.100 0.192 0.000 0.891 316 R CB 1.747 32.069 30.300 0.037 0.000 1.188 316 R HN 0.505 nan 8.270 nan 0.000 0.450 317 E N 1.827 122.106 120.200 0.131 0.000 2.383 317 E HA 0.259 4.609 4.350 -0.000 0.000 0.264 317 E C -0.021 176.634 176.600 0.091 0.000 1.050 317 E CA -0.533 55.951 56.400 0.140 0.000 0.896 317 E CB 1.617 31.377 29.700 0.099 0.000 0.982 317 E HN 0.499 nan 8.360 nan 0.000 0.424 318 V N -0.989 118.981 119.914 0.094 0.000 3.007 318 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 318 V C -0.625 175.501 176.094 0.053 0.000 1.120 318 V CA -1.074 61.259 62.300 0.056 0.000 0.980 318 V CB 1.946 33.797 31.823 0.046 0.000 1.033 318 V HN 0.696 nan 8.190 nan 0.000 0.429 319 E N 1.333 121.554 120.200 0.036 0.000 2.197 319 E HA 0.438 4.788 4.350 -0.000 0.000 0.281 319 E C -1.336 175.286 176.600 0.036 0.000 0.995 319 E CA -0.379 56.039 56.400 0.029 0.000 0.808 319 E CB 1.516 31.228 29.700 0.019 0.000 1.093 319 E HN 0.946 nan 8.360 nan 0.000 0.394 320 D N 3.605 124.026 120.400 0.035 0.000 2.248 320 D HA 0.257 4.897 4.640 -0.000 0.000 0.246 320 D C -1.736 174.580 176.300 0.026 0.000 1.027 320 D CA -1.965 52.071 54.000 0.059 0.000 0.853 320 D CB 1.601 42.454 40.800 0.090 0.000 1.243 320 D HN 0.215 nan 8.370 nan 0.000 0.462 321 P HA -0.018 nan 4.420 nan 0.000 0.218 321 P C 0.694 177.991 177.300 -0.006 0.000 1.149 321 P CA 1.029 64.142 63.100 0.021 0.000 0.817 321 P CB 0.349 32.072 31.700 0.039 0.000 0.785 322 R N -1.867 118.620 120.500 -0.022 0.000 2.194 322 R HA 0.172 4.512 4.340 -0.000 0.000 0.194 322 R C 0.269 176.444 176.300 -0.209 0.000 0.985 322 R CA 0.299 56.342 56.100 -0.095 0.000 1.104 322 R CB 0.264 30.517 30.300 -0.078 0.000 1.092 322 R HN -0.002 nan 8.270 nan 0.000 0.555 323 K N 1.954 122.170 120.400 -0.308 0.000 2.164 323 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 323 K C -2.484 173.959 176.600 -0.261 0.000 0.951 323 K CA -2.325 53.689 56.287 -0.454 0.000 0.844 323 K CB 1.682 33.565 32.500 -1.028 0.000 1.099 323 K HN -0.042 nan 8.250 nan 0.000 0.435 324 P HA 0.247 nan 4.420 nan 0.000 0.281 324 P C -0.789 176.460 177.300 -0.085 0.000 1.264 324 P CA -0.397 62.636 63.100 -0.111 0.000 0.824 324 P CB 0.445 32.093 31.700 -0.086 0.000 1.092 325 N N -1.962 116.725 118.700 -0.021 0.000 2.727 325 N HA -0.117 4.623 4.740 -0.000 0.000 0.251 325 N C -0.639 174.904 175.510 0.055 0.000 1.040 325 N CA 0.544 53.613 53.050 0.033 0.000 0.712 325 N CB -2.396 36.114 38.487 0.039 0.000 0.912 325 N HN 0.396 nan 8.380 nan 0.000 0.545 326 C N 1.113 120.444 119.300 0.053 0.000 2.366 326 C HA 0.846 5.306 4.460 -0.000 0.000 0.345 326 C C 0.651 175.740 174.990 0.165 0.000 1.209 326 C CA -0.678 58.364 59.018 0.040 0.000 2.050 326 C CB 0.042 27.809 27.740 0.045 0.000 2.359 326 C HN 0.454 nan 8.230 nan 0.000 0.527 327 F N -0.180 119.794 119.950 0.040 0.000 2.643 327 F HA 0.777 5.304 4.527 -0.000 0.000 0.314 327 F C -0.743 175.092 175.800 0.059 0.000 1.096 327 F CA -1.060 56.966 58.000 0.043 0.000 0.953 327 F CB 1.009 40.032 39.000 0.038 0.000 1.345 327 F HN 0.429 nan 8.300 nan 0.000 0.468 328 E N 1.838 122.207 120.200 0.281 0.000 2.222 328 E HA 0.540 4.890 4.350 -0.000 0.000 0.267 328 E C -1.420 175.416 176.600 0.392 0.000 0.884 328 E CA -0.936 55.589 56.400 0.209 0.000 0.764 328 E CB 2.783 32.552 29.700 0.115 0.000 1.169 328 E HN 0.573 nan 8.360 nan 0.000 0.413 329 L N 4.003 125.430 121.223 0.341 0.000 2.292 329 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 329 L C -0.582 176.529 176.870 0.402 0.000 1.065 329 L CA -0.623 54.426 54.840 0.349 0.000 0.806 329 L CB 0.041 42.245 42.059 0.243 0.000 1.175 329 L HN 0.587 nan 8.230 nan 0.000 0.431 330 Y N 0.874 121.256 120.300 0.138 0.000 2.609 330 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 330 Y C -1.089 174.876 175.900 0.108 0.000 1.129 330 Y CA -1.353 56.817 58.100 0.117 0.000 1.040 330 Y CB 1.453 39.967 38.460 0.091 0.000 1.310 330 Y HN 0.405 nan 8.280 nan 0.000 0.460 331 N N 3.661 122.389 118.700 0.047 0.000 2.485 331 N HA 0.325 5.065 4.740 -0.000 0.000 0.243 331 N C -2.045 173.487 175.510 0.037 0.000 0.987 331 N CA -2.609 50.428 53.050 -0.021 0.000 0.940 331 N CB 1.541 40.096 38.487 0.112 0.000 1.122 331 N HN 0.586 nan 8.380 nan 0.000 0.509 332 P HA 0.012 nan 4.420 nan 0.000 0.226 332 P C 0.553 177.885 177.300 0.053 0.000 1.153 332 P CA 0.675 63.807 63.100 0.054 0.000 0.777 332 P CB 0.527 32.203 31.700 -0.040 0.000 0.794 333 S N -1.416 114.292 115.700 0.013 0.000 2.478 333 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 333 S C 0.833 175.243 174.600 -0.317 0.000 1.008 333 S CA 0.344 58.465 58.200 -0.131 0.000 0.928 333 S CB -0.432 62.681 63.200 -0.145 0.000 0.781 333 S HN 0.373 nan 8.310 nan 0.000 0.518 334 H N 1.396 120.493 119.070 0.045 0.000 2.336 334 H HA 0.296 4.852 4.556 -0.000 0.000 0.230 334 H C -0.433 174.932 175.328 0.062 0.000 1.426 334 H CA -0.378 55.697 56.048 0.046 0.000 1.359 334 H CB 0.214 29.998 29.762 0.037 0.000 1.555 334 H HN 0.175 nan 8.280 nan 0.000 0.512 335 K N 0.376 120.846 120.400 0.116 0.000 2.484 335 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 335 K C 1.149 177.800 176.600 0.085 0.000 1.013 335 K CA 1.225 57.574 56.287 0.102 0.000 1.029 335 K CB 0.218 32.757 32.500 0.064 0.000 0.902 335 K HN 0.794 nan 8.250 nan 0.000 0.481 336 G N 2.588 111.433 108.800 0.074 0.000 2.184 336 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 336 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 336 G C -0.177 174.750 174.900 0.046 0.000 0.975 336 G CA 0.344 45.470 45.100 0.044 0.000 0.642 336 G HN 0.635 nan 8.290 nan 0.000 0.536 337 Q N -0.204 119.642 119.800 0.075 0.000 2.230 337 Q HA 0.572 4.912 4.340 -0.000 0.000 0.253 337 Q C 0.479 176.507 176.000 0.047 0.000 0.919 337 Q CA -0.866 54.974 55.803 0.062 0.000 0.908 337 Q CB 2.454 31.248 28.738 0.093 0.000 1.245 337 Q HN 0.128 nan 8.270 nan 0.000 0.437 338 V N 3.610 123.537 119.914 0.021 0.000 2.694 338 V HA -0.064 4.056 4.120 -0.000 0.000 0.306 338 V C 0.410 176.525 176.094 0.036 0.000 1.054 338 V CA 0.586 62.899 62.300 0.021 0.000 1.161 338 V CB 0.038 31.865 31.823 0.006 0.000 0.916 338 V HN 0.598 nan 8.190 nan 0.000 0.490 339 I N 5.010 125.628 120.570 0.081 0.000 2.496 339 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 339 I C 0.725 176.902 176.117 0.101 0.000 1.080 339 I CA -0.099 61.267 61.300 0.111 0.000 1.404 339 I CB 0.492 38.632 38.000 0.233 0.000 1.403 339 I HN 0.566 nan 8.210 nan 0.000 0.539 340 K N 5.955 126.380 120.400 0.042 0.000 2.419 340 K HA 0.444 4.764 4.320 -0.000 0.000 0.282 340 K C -0.606 176.017 176.600 0.037 0.000 1.056 340 K CA 0.097 56.398 56.287 0.023 0.000 1.035 340 K CB 0.290 32.781 32.500 -0.016 0.000 0.921 340 K HN 0.790 nan 8.250 nan 0.000 0.472 341 A N 3.137 125.987 122.820 0.051 0.000 2.586 341 A HA 0.558 4.878 4.320 -0.000 0.000 0.290 341 A C -1.405 176.193 177.584 0.023 0.000 1.086 341 A CA -0.803 51.254 52.037 0.033 0.000 0.665 341 A CB 0.673 19.742 19.000 0.115 0.000 1.279 341 A HN 0.904 nan 8.150 nan 0.000 0.423 342 C N 0.566 119.851 119.300 -0.026 0.000 2.712 342 C HA 1.013 5.473 4.460 -0.000 0.000 0.308 342 C C -0.725 174.227 174.990 -0.063 0.000 1.201 342 C CA -0.727 58.270 59.018 -0.035 0.000 1.554 342 C CB 1.645 29.346 27.740 -0.065 0.000 2.117 342 C HN 1.367 nan 8.230 nan 0.000 0.480 343 K N 1.149 121.527 120.400 -0.037 0.000 2.522 343 K HA 0.714 5.034 4.320 -0.000 0.000 0.275 343 K C -1.035 175.532 176.600 -0.055 0.000 1.006 343 K CA 0.048 56.293 56.287 -0.070 0.000 0.890 343 K CB 1.458 33.981 32.500 0.038 0.000 1.475 343 K HN 1.058 nan 8.250 nan 0.000 0.441 344 T N -0.717 113.794 114.554 -0.071 0.000 2.794 344 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 344 T C -0.042 174.649 174.700 -0.015 0.000 0.987 344 T CA -0.711 61.362 62.100 -0.044 0.000 0.993 344 T CB 1.283 70.116 68.868 -0.058 0.000 0.939 344 T HN 0.436 nan 8.240 nan 0.000 0.449 345 E N 1.622 121.819 120.200 -0.005 0.000 2.376 345 E HA 0.368 4.718 4.350 -0.000 0.000 0.254 345 E C 1.585 178.189 176.600 0.006 0.000 1.213 345 E CA -0.271 56.131 56.400 0.004 0.000 0.945 345 E CB 0.561 30.263 29.700 0.003 0.000 1.057 345 E HN 0.811 nan 8.360 nan 0.000 0.479 346 A N 1.422 124.249 122.820 0.011 0.000 1.940 346 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 346 A C 1.435 179.028 177.584 0.015 0.000 1.176 346 A CA 2.268 54.315 52.037 0.016 0.000 0.631 346 A CB -0.635 18.376 19.000 0.018 0.000 0.814 346 A HN 0.628 nan 8.150 nan 0.000 0.446 347 D N -2.535 117.871 120.400 0.011 0.000 2.363 347 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 347 D C 1.222 177.527 176.300 0.009 0.000 0.994 347 D CA 1.161 55.167 54.000 0.010 0.000 0.890 347 D CB -0.450 40.354 40.800 0.007 0.000 0.906 347 D HN 0.845 nan 8.370 nan 0.000 0.530 348 G N 0.074 108.878 108.800 0.006 0.000 2.195 348 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.224 348 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.224 348 G C 0.284 175.181 174.900 -0.004 0.000 0.990 348 G CA -0.106 44.995 45.100 0.003 0.000 0.639 348 G HN 0.569 nan 8.290 nan 0.000 0.514 349 R N 0.815 121.314 120.500 -0.003 0.000 2.449 349 R HA 0.438 4.778 4.340 -0.000 0.000 0.296 349 R C 0.272 176.565 176.300 -0.012 0.000 1.047 349 R CA -0.164 55.932 56.100 -0.006 0.000 1.018 349 R CB 0.495 30.793 30.300 -0.003 0.000 0.962 349 R HN 0.061 nan 8.270 nan 0.000 0.428 350 V N 6.878 126.783 119.914 -0.016 0.000 2.427 350 V HA 0.186 4.306 4.120 -0.000 0.000 0.268 350 V C 0.370 176.454 176.094 -0.016 0.000 1.046 350 V CA -0.138 62.148 62.300 -0.023 0.000 0.970 350 V CB 0.769 32.575 31.823 -0.028 0.000 1.001 350 V HN 0.633 nan 8.190 nan 0.000 0.476 351 V N 2.017 121.923 119.914 -0.013 0.000 3.158 351 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 351 V C -0.279 175.817 176.094 0.003 0.000 1.181 351 V CA -1.130 61.168 62.300 -0.004 0.000 1.054 351 V CB 1.994 33.818 31.823 0.000 0.000 1.085 351 V HN 0.728 nan 8.190 nan 0.000 0.446 352 E N 0.899 121.104 120.200 0.009 0.000 2.383 352 E HA 0.480 4.830 4.350 -0.000 0.000 0.264 352 E C 0.426 177.054 176.600 0.048 0.000 1.050 352 E CA 0.201 56.615 56.400 0.023 0.000 0.896 352 E CB 1.124 30.834 29.700 0.015 0.000 0.982 352 E HN 1.081 nan 8.360 nan 0.000 0.424 353 G N 1.337 110.192 108.800 0.092 0.000 2.572 353 G HA2 0.011 3.971 3.960 -0.000 0.000 0.261 353 G HA3 0.011 3.971 3.960 -0.000 0.000 0.261 353 G C 0.179 175.135 174.900 0.093 0.000 1.197 353 G CA -0.463 44.732 45.100 0.159 0.000 0.870 353 G HN 0.538 nan 8.290 nan 0.000 0.548 354 N N -0.463 118.261 118.700 0.041 0.000 2.328 354 N HA 0.082 4.822 4.740 -0.000 0.000 0.247 354 N C -0.592 174.804 175.510 -0.190 0.000 1.165 354 N CA -0.116 52.888 53.050 -0.077 0.000 0.873 354 N CB 0.536 38.947 38.487 -0.126 0.000 1.125 354 N HN 0.475 nan 8.380 nan 0.000 0.513 355 H N -0.277 118.670 119.070 -0.204 0.000 2.562 355 H HA 0.197 4.753 4.556 -0.000 0.000 0.314 355 H C 1.456 176.663 175.328 -0.202 0.000 1.079 355 H CA -0.256 55.575 56.048 -0.362 0.000 1.349 355 H CB 1.890 31.087 29.762 -0.941 0.000 1.432 355 H HN -0.239 nan 8.280 nan 0.000 0.479 356 V N 3.645 123.515 119.914 -0.073 0.000 2.535 356 V HA -0.041 4.079 4.120 -0.000 0.000 0.246 356 V C 0.552 176.672 176.094 0.043 0.000 1.045 356 V CA 1.130 63.428 62.300 -0.002 0.000 1.058 356 V CB -0.023 31.790 31.823 -0.017 0.000 0.689 356 V HN 0.592 nan 8.190 nan 0.000 0.461 357 V N -3.743 116.166 119.914 -0.009 0.000 3.007 357 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 357 V C -1.488 174.569 176.094 -0.062 0.000 1.120 357 V CA -1.143 61.187 62.300 0.050 0.000 0.980 357 V CB 2.006 33.858 31.823 0.048 0.000 1.033 357 V HN 0.135 nan 8.190 nan 0.000 0.429 358 Y N 2.122 122.445 120.300 0.040 0.000 2.417 358 Y HA 0.618 5.168 4.550 -0.000 0.000 0.336 358 Y C 0.629 176.457 175.900 -0.120 0.000 0.961 358 Y CA -0.269 57.777 58.100 -0.091 0.000 1.215 358 Y CB 1.354 39.688 38.460 -0.209 0.000 1.120 358 Y HN 0.732 nan 8.280 nan 0.000 0.499 359 R N 4.312 124.774 120.500 -0.063 0.000 2.265 359 R HA 0.620 4.960 4.340 -0.000 0.000 0.314 359 R C -1.303 174.890 176.300 -0.179 0.000 1.053 359 R CA -0.174 55.852 56.100 -0.122 0.000 0.931 359 R CB 0.416 30.643 30.300 -0.120 0.000 1.024 359 R HN 0.715 nan 8.270 nan 0.000 0.457 360 I N 2.111 122.482 120.570 -0.330 0.000 2.608 360 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 360 I C -0.512 175.397 176.117 -0.347 0.000 1.049 360 I CA -0.628 60.390 61.300 -0.469 0.000 1.063 360 I CB 2.297 39.647 38.000 -1.085 0.000 1.248 360 I HN 0.521 nan 8.210 nan 0.000 0.424 361 S N 4.484 120.096 115.700 -0.147 0.000 2.478 361 S HA 0.812 5.282 4.470 -0.000 0.000 0.312 361 S C -0.500 173.992 174.600 -0.180 0.000 1.094 361 S CA -0.457 57.627 58.200 -0.194 0.000 1.081 361 S CB 1.202 64.180 63.200 -0.370 0.000 1.007 361 S HN 0.681 nan 8.310 nan 0.000 0.475 362 A N 5.610 128.373 122.820 -0.094 0.000 2.293 362 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 362 A C -1.882 175.711 177.584 0.014 0.000 1.119 362 A CA -1.728 50.302 52.037 -0.011 0.000 0.823 362 A CB 0.129 19.204 19.000 0.126 0.000 1.097 362 A HN 0.667 nan 8.150 nan 0.000 0.491 363 P HA -0.044 nan 4.420 nan 0.000 0.222 363 P C 0.255 177.583 177.300 0.048 0.000 1.147 363 P CA 1.727 64.860 63.100 0.055 0.000 0.790 363 P CB 0.144 31.912 31.700 0.113 0.000 0.780 364 S N -4.922 110.820 115.700 0.071 0.000 2.570 364 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 364 S C -2.589 172.051 174.600 0.067 0.000 1.149 364 S CA -1.594 56.641 58.200 0.058 0.000 0.837 364 S CB 1.609 64.847 63.200 0.063 0.000 1.124 364 S HN -0.308 nan 8.310 nan 0.000 0.465 365 P HA -0.055 nan 4.420 nan 0.000 0.216 365 P C 0.907 178.241 177.300 0.056 0.000 1.150 365 P CA 1.382 64.513 63.100 0.051 0.000 0.837 365 P CB 0.021 31.742 31.700 0.034 0.000 0.786 366 E N -0.197 120.032 120.200 0.049 0.000 2.077 366 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 366 E C 1.952 178.586 176.600 0.056 0.000 0.989 366 E CA 1.162 57.585 56.400 0.038 0.000 0.800 366 E CB -0.672 29.047 29.700 0.031 0.000 0.746 366 E HN 0.407 nan 8.360 nan 0.000 0.452 367 E N 0.502 120.765 120.200 0.106 0.000 2.150 367 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 367 E C 1.918 178.693 176.600 0.292 0.000 0.985 367 E CA 0.710 57.224 56.400 0.189 0.000 0.814 367 E CB -0.005 29.847 29.700 0.252 0.000 0.752 367 E HN 0.095 nan 8.360 nan 0.000 0.466 368 K N 1.027 121.561 120.400 0.222 0.000 2.032 368 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 368 K C 1.910 178.576 176.600 0.110 0.000 1.048 368 K CA 1.310 57.740 56.287 0.238 0.000 0.927 368 K CB 0.116 32.728 32.500 0.187 0.000 0.712 368 K HN -0.006 nan 8.250 nan 0.000 0.441 369 E N 0.864 121.088 120.200 0.040 0.000 2.077 369 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 369 E C 1.968 178.515 176.600 -0.089 0.000 0.989 369 E CA 1.283 57.657 56.400 -0.044 0.000 0.800 369 E CB -0.094 29.580 29.700 -0.043 0.000 0.746 369 E HN 0.459 nan 8.360 nan 0.000 0.452 370 E N -0.122 120.034 120.200 -0.073 0.000 2.058 370 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 370 E C 0.694 177.163 176.600 -0.218 0.000 0.997 370 E CA 0.744 57.037 56.400 -0.177 0.000 0.801 370 E CB -0.164 29.403 29.700 -0.221 0.000 0.746 370 E HN 0.168 nan 8.360 nan 0.000 0.450 374 S N 1.790 117.378 115.700 -0.188 0.000 2.359 374 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 374 S C 1.914 176.484 174.600 -0.050 0.000 1.035 374 S CA 1.624 59.738 58.200 -0.143 0.000 1.018 374 S CB -0.218 62.844 63.200 -0.229 0.000 0.876 374 S HN 0.186 nan 8.310 nan 0.000 0.448 375 I N 1.294 121.856 120.570 -0.012 0.000 2.179 375 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 375 I C 2.480 178.611 176.117 0.025 0.000 1.088 375 I CA 1.278 62.598 61.300 0.034 0.000 1.357 375 I CB -0.295 37.735 38.000 0.049 0.000 1.051 375 I HN 0.211 nan 8.210 nan 0.000 0.409 376 K N 0.797 121.189 120.400 -0.013 0.000 2.032 376 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 376 K C 2.276 178.929 176.600 0.090 0.000 1.048 376 K CA 1.694 57.990 56.287 0.015 0.000 0.927 376 K CB -0.349 32.134 32.500 -0.028 0.000 0.712 376 K HN 0.336 nan 8.250 nan 0.000 0.441 377 A N 0.882 123.766 122.820 0.107 0.000 1.883 377 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 377 A C 2.251 180.048 177.584 0.356 0.000 1.186 377 A CA 2.182 54.387 52.037 0.280 0.000 0.624 377 A CB -0.917 18.266 19.000 0.304 0.000 0.822 377 A HN 0.295 nan 8.150 nan 0.000 0.444 378 S N -0.505 115.306 115.700 0.185 0.000 2.365 378 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 378 S C 1.891 176.628 174.600 0.227 0.000 1.039 378 S CA 1.720 60.009 58.200 0.149 0.000 1.033 378 S CB -0.531 62.690 63.200 0.035 0.000 0.887 378 S HN 0.479 nan 8.310 nan 0.000 0.447 379 I N 1.407 122.072 120.570 0.158 0.000 2.202 379 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 379 I C 2.678 178.882 176.117 0.146 0.000 1.091 379 I CA 1.417 62.793 61.300 0.126 0.000 1.368 379 I CB -0.463 37.581 38.000 0.075 0.000 1.058 379 I HN 0.444 nan 8.210 nan 0.000 0.410 380 S N 0.614 116.412 115.700 0.162 0.000 2.447 380 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 380 S C 1.774 176.450 174.600 0.127 0.000 1.006 380 S CA 0.652 58.932 58.200 0.133 0.000 0.957 380 S CB -0.149 63.132 63.200 0.136 0.000 0.773 380 S HN 0.422 nan 8.310 nan 0.000 0.507 381 R N 0.109 120.727 120.500 0.197 0.000 2.629 381 R HA 0.241 4.581 4.340 -0.000 0.000 0.408 381 R C 0.455 176.835 176.300 0.134 0.000 1.057 381 R CA 0.284 56.427 56.100 0.072 0.000 1.119 381 R CB 0.107 30.329 30.300 -0.130 0.000 1.403 381 R HN 0.365 nan 8.270 nan 0.000 0.576 382 D N 2.005 122.555 120.400 0.251 0.000 2.116 382 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 382 D C -0.907 175.495 176.300 0.170 0.000 0.998 382 D CA 1.556 55.720 54.000 0.274 0.000 0.836 382 D CB -0.250 40.661 40.800 0.184 0.000 0.951 382 D HN 0.084 nan 8.370 nan 0.000 0.449 383 P HA -0.112 nan 4.420 nan 0.000 0.216 383 P C 1.325 178.667 177.300 0.069 0.000 1.150 383 P CA 0.917 64.064 63.100 0.077 0.000 0.843 383 P CB -0.220 31.519 31.700 0.065 0.000 0.787 384 F N -1.109 118.773 119.950 -0.114 0.000 2.113 384 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 384 F C 2.002 177.697 175.800 -0.176 0.000 1.103 384 F CA 1.349 59.221 58.000 -0.213 0.000 1.248 384 F CB -0.935 37.850 39.000 -0.357 0.000 0.999 384 F HN -0.165 nan 8.300 nan 0.000 0.475 385 Y N 0.602 120.817 120.300 -0.141 0.000 2.274 385 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 385 Y C 1.662 177.459 175.900 -0.171 0.000 1.145 385 Y CA 0.978 58.964 58.100 -0.189 0.000 1.203 385 Y CB -1.190 37.287 38.460 0.030 0.000 0.984 385 Y HN 0.031 nan 8.280 nan 0.000 0.533 389 A N -0.064 122.709 122.820 -0.078 0.000 1.902 389 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 389 A C 1.962 179.523 177.584 -0.038 0.000 1.181 389 A CA 2.509 54.526 52.037 -0.034 0.000 0.623 389 A CB -0.745 18.249 19.000 -0.009 0.000 0.818 389 A HN 0.402 nan 8.150 nan 0.000 0.443 390 T N -0.683 113.841 114.554 -0.050 0.000 2.867 390 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 390 T C 2.024 176.683 174.700 -0.069 0.000 1.057 390 T CA 1.594 63.664 62.100 -0.049 0.000 1.136 390 T CB -0.166 68.674 68.868 -0.047 0.000 0.874 390 T HN 0.543 nan 8.240 nan 0.000 0.466 391 R N 1.551 121.993 120.500 -0.097 0.000 2.073 391 R HA 0.114 4.454 4.340 -0.000 0.000 0.229 391 R C 2.136 178.390 176.300 -0.077 0.000 1.120 391 R CA 1.396 57.414 56.100 -0.136 0.000 0.967 391 R CB -0.204 29.959 30.300 -0.228 0.000 0.862 391 R HN 0.217 nan 8.270 nan 0.000 0.436 392 K N -0.199 120.178 120.400 -0.038 0.000 2.148 392 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 392 K C 2.196 178.787 176.600 -0.014 0.000 1.050 392 K CA 1.386 57.668 56.287 -0.008 0.000 0.942 392 K CB -0.026 32.477 32.500 0.005 0.000 0.724 392 K HN 0.153 nan 8.250 nan 0.000 0.446 393 R N 0.655 121.142 120.500 -0.022 0.000 2.081 393 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 393 R C 1.065 177.354 176.300 -0.020 0.000 1.131 393 R CA 1.028 57.117 56.100 -0.019 0.000 0.960 393 R CB -0.052 30.236 30.300 -0.019 0.000 0.856 393 R HN 0.109 nan 8.270 nan 0.000 0.436 394 R N 0.000 120.482 120.500 -0.030 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 394 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535