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 3gxa_1_D DATA FIRST_RESID 43 DATA SEQUENCE KEIVFGTTVG DFGDMVKEQI QPELEKKGYT VKLVEFTDYV RPNLALAEGE DATA SEQUENCE LDINVFQHKP YLDDFKKEHN LDITEVFQVP TAPLGLYPGK LKSLEEVKDG DATA SEQUENCE STVSAPNDPS NFARVLVMLD ELGWIKLKDG INPLTASKAD IAENLKNIKI DATA SEQUENCE VELEAAQLPR SRADVDFAVV NGNYAISSGM KLTEALFQEP SFAYVNWSAV DATA SEQUENCE KTADKDSQWL KDVTEAYNSD AFKAYAHKRF EGYKSPAAW 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.699 176.600 0.166 0.000 0.988 43 K CA 0.000 56.358 56.287 0.119 0.000 0.838 43 K CB 0.000 32.607 32.500 0.178 0.000 1.064 44 E N 1.787 122.011 120.200 0.040 0.000 2.174 44 E HA 0.644 4.994 4.350 0.001 0.000 0.282 44 E C -0.871 175.654 176.600 -0.125 0.000 0.992 44 E CA -0.668 55.738 56.400 0.009 0.000 0.803 44 E CB 0.711 30.406 29.700 -0.009 0.000 1.090 44 E HN 0.502 nan 8.360 nan 0.000 0.396 45 I N 5.036 125.545 120.570 -0.101 0.000 2.330 45 I HA 0.198 4.369 4.170 0.001 0.000 0.289 45 I C -0.694 175.369 176.117 -0.090 0.000 1.001 45 I CA -0.989 60.145 61.300 -0.276 0.000 1.193 45 I CB 1.677 39.536 38.000 -0.234 0.000 1.345 45 I HN 0.324 nan 8.210 nan 0.000 0.461 46 V N 7.201 127.001 119.914 -0.191 0.000 2.364 46 V HA 0.305 4.425 4.120 0.001 0.000 0.272 46 V C -0.156 175.916 176.094 -0.037 0.000 1.036 46 V CA -0.320 61.963 62.300 -0.028 0.000 0.880 46 V CB 0.572 32.367 31.823 -0.045 0.000 0.991 46 V HN 0.350 nan 8.190 nan 0.000 0.460 47 F N 2.520 122.493 119.950 0.038 0.000 2.397 47 F HA 0.748 5.276 4.527 0.001 0.000 0.331 47 F C 0.893 176.770 175.800 0.129 0.000 1.090 47 F CA -0.335 57.722 58.000 0.095 0.000 1.065 47 F CB 1.846 40.925 39.000 0.132 0.000 1.184 47 F HN 0.527 nan 8.300 nan 0.000 0.499 48 G N 0.784 109.783 108.800 0.332 0.000 2.666 48 G HA2 0.595 4.556 3.960 0.001 0.000 0.303 48 G HA3 0.595 4.556 3.960 0.001 0.000 0.303 48 G C -1.160 173.940 174.900 0.334 0.000 1.412 48 G CA -0.615 44.720 45.100 0.391 0.000 0.979 48 G HN 0.750 nan 8.290 nan 0.000 0.507 49 T N -1.468 113.323 114.554 0.394 0.000 2.841 49 T HA 0.769 5.120 4.350 0.001 0.000 0.296 49 T C 0.404 175.327 174.700 0.371 0.000 1.166 49 T CA -0.405 61.908 62.100 0.355 0.000 1.007 49 T CB 1.418 70.518 68.868 0.387 0.000 1.253 49 T HN 0.783 nan 8.240 nan 0.000 0.511 50 T N -0.137 114.644 114.554 0.379 0.000 2.828 50 T HA 0.530 4.881 4.350 0.001 0.000 0.290 50 T C 0.604 175.438 174.700 0.224 0.000 1.019 50 T CA -0.806 61.469 62.100 0.292 0.000 1.031 50 T CB 0.402 69.432 68.868 0.270 0.000 1.001 50 T HN 0.672 nan 8.240 nan 0.000 0.531 51 V N 2.361 122.366 119.914 0.151 0.000 2.763 51 V HA 0.494 4.614 4.120 0.001 0.000 0.306 51 V C 1.452 177.603 176.094 0.094 0.000 1.059 51 V CA 1.282 63.650 62.300 0.114 0.000 1.138 51 V CB -0.291 31.591 31.823 0.098 0.000 0.940 51 V HN 1.500 nan 8.190 nan 0.000 0.489 52 G N 4.221 113.081 108.800 0.102 0.000 2.516 52 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 52 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 52 G C 0.386 175.362 174.900 0.126 0.000 1.165 52 G CA 0.493 45.650 45.100 0.094 0.000 1.013 52 G HN 0.883 nan 8.290 nan 0.000 0.590 53 D N 0.320 120.773 120.400 0.088 0.000 2.160 53 D HA -0.158 4.483 4.640 0.001 0.000 0.189 53 D C 2.095 178.465 176.300 0.115 0.000 1.003 53 D CA 2.659 56.737 54.000 0.131 0.000 0.846 53 D CB -0.664 40.169 40.800 0.055 0.000 0.949 53 D HN 0.336 nan 8.370 nan 0.000 0.446 54 F N 1.230 121.268 119.950 0.146 0.000 2.202 54 F HA 0.136 4.664 4.527 0.001 0.000 0.301 54 F C 2.803 178.722 175.800 0.199 0.000 1.082 54 F CA 0.938 59.038 58.000 0.167 0.000 1.313 54 F CB -1.080 38.026 39.000 0.176 0.000 1.024 54 F HN 0.199 nan 8.300 nan 0.000 0.495 55 G N -0.313 108.692 108.800 0.342 0.000 2.394 55 G HA2 -0.185 3.776 3.960 0.001 0.000 0.215 55 G HA3 -0.185 3.776 3.960 0.001 0.000 0.215 55 G C 1.438 176.467 174.900 0.214 0.000 1.165 55 G CA 0.819 46.064 45.100 0.242 0.000 0.784 55 G HN 0.230 nan 8.290 nan 0.000 0.535 56 D N 0.700 121.256 120.400 0.260 0.000 2.149 56 D HA -0.106 4.535 4.640 0.001 0.000 0.198 56 D C 2.576 179.092 176.300 0.360 0.000 0.990 56 D CA 0.806 54.980 54.000 0.290 0.000 0.839 56 D CB -0.259 40.758 40.800 0.362 0.000 0.948 56 D HN 0.313 nan 8.370 nan 0.000 0.460 57 M N 0.361 120.238 119.600 0.461 0.000 2.108 57 M HA -0.159 4.322 4.480 0.001 0.000 0.261 57 M C 2.397 178.795 176.300 0.164 0.000 1.066 57 M CA 1.057 56.661 55.300 0.507 0.000 1.107 57 M CB -0.223 32.719 32.600 0.569 0.000 1.356 57 M HN -0.096 nan 8.290 nan 0.000 0.406 58 V N 0.538 120.496 119.914 0.073 0.000 2.244 58 V HA -0.277 3.844 4.120 0.001 0.000 0.244 58 V C 2.231 178.232 176.094 -0.156 0.000 1.042 58 V CA 1.884 64.072 62.300 -0.187 0.000 1.006 58 V CB -0.753 30.915 31.823 -0.258 0.000 0.641 58 V HN 0.435 nan 8.190 nan 0.000 0.446 59 K N 0.082 120.453 120.400 -0.048 0.000 2.009 59 K HA -0.221 4.100 4.320 0.001 0.000 0.210 59 K C 2.087 178.659 176.600 -0.046 0.000 1.049 59 K CA 2.052 58.319 56.287 -0.033 0.000 0.929 59 K CB -0.260 32.251 32.500 0.019 0.000 0.714 59 K HN 0.585 nan 8.250 nan 0.000 0.440 60 E N -0.212 119.975 120.200 -0.022 0.000 2.216 60 E HA -0.160 4.191 4.350 0.001 0.000 0.192 60 E C 1.862 178.296 176.600 -0.276 0.000 0.988 60 E CA 0.777 57.132 56.400 -0.075 0.000 0.834 60 E CB 0.232 29.971 29.700 0.064 0.000 0.772 60 E HN 0.164 nan 8.360 nan 0.000 0.479 61 Q N -0.626 118.954 119.800 -0.366 0.000 2.563 61 Q HA 0.100 4.441 4.340 0.001 0.000 0.236 61 Q C 1.754 177.593 176.000 -0.267 0.000 0.792 61 Q CA 0.116 55.655 55.803 -0.440 0.000 0.960 61 Q CB 0.332 28.549 28.738 -0.868 0.000 1.304 61 Q HN 0.048 nan 8.270 nan 0.000 0.566 62 I N 1.296 121.682 120.570 -0.307 0.000 2.252 62 I HA -0.178 3.993 4.170 0.001 0.000 0.245 62 I C 2.277 178.258 176.117 -0.227 0.000 1.102 62 I CA 1.487 62.569 61.300 -0.364 0.000 1.385 62 I CB -1.058 36.590 38.000 -0.586 0.000 1.064 62 I HN 0.461 nan 8.210 nan 0.000 0.414 63 Q N 1.460 121.134 119.800 -0.211 0.000 2.002 63 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 63 Q C -0.530 175.438 176.000 -0.053 0.000 0.988 63 Q CA 2.455 58.188 55.803 -0.116 0.000 0.843 63 Q CB -0.795 27.883 28.738 -0.100 0.000 0.908 63 Q HN 0.277 nan 8.270 nan 0.000 0.420 64 P HA -0.189 nan 4.420 nan 0.000 0.216 64 P C 0.512 177.799 177.300 -0.021 0.000 1.150 64 P CA 1.523 64.600 63.100 -0.037 0.000 0.837 64 P CB -0.092 31.575 31.700 -0.055 0.000 0.786 65 E N -0.356 119.817 120.200 -0.045 0.000 2.077 65 E HA -0.120 4.231 4.350 0.001 0.000 0.193 65 E C 2.246 178.867 176.600 0.035 0.000 0.989 65 E CA 0.931 57.318 56.400 -0.022 0.000 0.800 65 E CB -0.423 29.240 29.700 -0.062 0.000 0.746 65 E HN 0.260 nan 8.360 nan 0.000 0.452 66 L N 0.490 121.747 121.223 0.057 0.000 2.131 66 L HA -0.101 4.240 4.340 0.001 0.000 0.206 66 L C 2.183 179.189 176.870 0.225 0.000 1.087 66 L CA 0.757 55.704 54.840 0.178 0.000 0.767 66 L CB -0.222 41.935 42.059 0.164 0.000 0.917 66 L HN 0.083 nan 8.230 nan 0.000 0.441 67 E N 0.929 121.208 120.200 0.132 0.000 2.160 67 E HA -0.273 4.078 4.350 0.001 0.000 0.195 67 E C 1.867 178.510 176.600 0.072 0.000 0.991 67 E CA 1.417 57.881 56.400 0.107 0.000 0.810 67 E CB -0.107 29.628 29.700 0.059 0.000 0.742 67 E HN 0.491 nan 8.360 nan 0.000 0.466 68 K N 1.156 121.591 120.400 0.058 0.000 2.574 68 K HA -0.066 4.255 4.320 0.001 0.000 0.193 68 K C 1.279 177.898 176.600 0.032 0.000 1.035 68 K CA 0.981 57.288 56.287 0.034 0.000 0.982 68 K CB 0.189 32.704 32.500 0.024 0.000 0.795 68 K HN -0.089 nan 8.250 nan 0.000 0.491 69 K N -0.111 120.325 120.400 0.059 0.000 2.399 69 K HA 0.131 4.451 4.320 0.001 0.000 0.204 69 K C 0.410 176.916 176.600 -0.156 0.000 1.023 69 K CA 0.369 56.664 56.287 0.012 0.000 1.127 69 K CB 1.045 33.630 32.500 0.143 0.000 0.856 69 K HN 0.463 nan 8.250 nan 0.000 0.514 70 G N 0.764 109.502 108.800 -0.103 0.000 2.234 70 G HA2 -0.271 3.689 3.960 0.001 0.000 0.235 70 G HA3 -0.271 3.689 3.960 0.001 0.000 0.235 70 G C -0.180 174.635 174.900 -0.140 0.000 0.997 70 G CA -0.286 44.716 45.100 -0.163 0.000 0.623 70 G HN 0.198 nan 8.290 nan 0.000 0.514 71 Y N 2.271 122.601 120.300 0.050 0.000 2.336 71 Y HA 0.500 5.051 4.550 0.001 0.000 0.331 71 Y C 1.319 177.246 175.900 0.045 0.000 1.211 71 Y CA 0.442 58.576 58.100 0.056 0.000 1.346 71 Y CB 1.003 39.520 38.460 0.094 0.000 1.271 71 Y HN 0.266 nan 8.280 nan 0.000 0.538 72 T N -0.543 114.146 114.554 0.224 0.000 2.855 72 T HA 0.750 5.101 4.350 0.001 0.000 0.281 72 T C -0.928 173.854 174.700 0.137 0.000 1.007 72 T CA -0.868 61.311 62.100 0.131 0.000 1.009 72 T CB 1.304 70.220 68.868 0.080 0.000 0.983 72 T HN 0.331 nan 8.240 nan 0.000 0.455 73 V N 2.751 122.732 119.914 0.113 0.000 2.487 73 V HA 0.586 4.707 4.120 0.001 0.000 0.298 73 V C -0.023 176.135 176.094 0.105 0.000 1.028 73 V CA -0.886 61.495 62.300 0.135 0.000 0.860 73 V CB 1.718 33.610 31.823 0.114 0.000 0.991 73 V HN 1.007 nan 8.190 nan 0.000 0.427 74 K N 3.903 124.383 120.400 0.133 0.000 2.203 74 K HA 0.791 5.111 4.320 0.001 0.000 0.251 74 K C -1.755 174.936 176.600 0.153 0.000 0.944 74 K CA -0.775 55.572 56.287 0.099 0.000 0.829 74 K CB 1.978 34.516 32.500 0.062 0.000 1.125 74 K HN 0.503 nan 8.250 nan 0.000 0.430 75 L N 4.216 125.502 121.223 0.104 0.000 2.406 75 L HA 0.436 4.777 4.340 0.001 0.000 0.272 75 L C -1.778 175.128 176.870 0.061 0.000 0.980 75 L CA -0.548 54.367 54.840 0.125 0.000 0.831 75 L CB 1.962 44.073 42.059 0.087 0.000 1.253 75 L HN 0.377 nan 8.230 nan 0.000 0.406 76 V N 4.545 124.498 119.914 0.066 0.000 2.448 76 V HA 0.549 4.669 4.120 0.001 0.000 0.295 76 V C -0.139 175.853 176.094 -0.171 0.000 1.025 76 V CA -0.685 61.554 62.300 -0.103 0.000 0.859 76 V CB 1.545 33.285 31.823 -0.138 0.000 0.988 76 V HN 0.754 nan 8.190 nan 0.000 0.431 77 E N 3.269 123.296 120.200 -0.289 0.000 2.222 77 E HA 0.659 5.010 4.350 0.001 0.000 0.272 77 E C -1.576 174.714 176.600 -0.517 0.000 0.982 77 E CA -0.458 55.831 56.400 -0.185 0.000 0.842 77 E CB 2.370 32.049 29.700 -0.034 0.000 1.144 77 E HN 0.494 nan 8.360 nan 0.000 0.397 78 F N -0.499 119.455 119.950 0.008 0.000 2.563 78 F HA 0.155 4.683 4.527 0.001 0.000 0.316 78 F C 1.455 177.274 175.800 0.031 0.000 1.076 78 F CA -0.682 57.310 58.000 -0.014 0.000 0.921 78 F CB 1.955 40.895 39.000 -0.101 0.000 1.209 78 F HN 0.450 nan 8.300 nan 0.000 0.462 79 T N -3.459 111.219 114.554 0.206 0.000 3.054 79 T HA 0.050 4.401 4.350 0.001 0.000 0.259 79 T C 0.201 175.033 174.700 0.220 0.000 1.092 79 T CA 0.586 62.796 62.100 0.182 0.000 1.121 79 T CB -0.279 68.652 68.868 0.106 0.000 0.912 79 T HN 0.600 nan 8.240 nan 0.000 0.489 80 D N -0.468 120.047 120.400 0.192 0.000 2.650 80 D HA 0.170 4.811 4.640 0.001 0.000 0.255 80 D C -0.257 176.162 176.300 0.199 0.000 1.135 80 D CA -0.979 53.106 54.000 0.142 0.000 1.099 80 D CB 0.556 41.424 40.800 0.113 0.000 1.273 80 D HN 0.030 nan 8.370 nan 0.000 0.628 81 Y N -1.189 119.200 120.300 0.148 0.000 2.467 81 Y HA 0.212 4.763 4.550 0.001 0.000 0.250 81 Y C 1.888 177.842 175.900 0.089 0.000 1.155 81 Y CA -0.330 57.855 58.100 0.142 0.000 1.249 81 Y CB 0.132 38.642 38.460 0.083 0.000 1.146 81 Y HN 0.156 nan 8.280 nan 0.000 0.524 82 V N -0.755 119.286 119.914 0.212 0.000 2.492 82 V HA -0.063 4.058 4.120 0.001 0.000 0.241 82 V C 2.416 178.468 176.094 -0.070 0.000 1.041 82 V CA 0.900 63.313 62.300 0.189 0.000 1.057 82 V CB -0.137 31.867 31.823 0.302 0.000 0.711 82 V HN 0.065 nan 8.190 nan 0.000 0.468 83 R N 0.275 120.703 120.500 -0.121 0.000 2.083 83 R HA -0.107 4.233 4.340 0.001 0.000 0.237 83 R C 0.179 176.098 176.300 -0.636 0.000 1.137 83 R CA 1.806 57.766 56.100 -0.234 0.000 0.951 83 R CB -2.194 28.087 30.300 -0.032 0.000 0.851 83 R HN 0.388 nan 8.270 nan 0.000 0.434 84 P HA -0.172 nan 4.420 nan 0.000 0.216 84 P C 0.900 177.754 177.300 -0.744 0.000 1.167 84 P CA 1.523 63.781 63.100 -1.404 0.000 0.933 84 P CB -0.195 30.307 31.700 -1.997 0.000 0.793 85 N N -1.011 117.350 118.700 -0.566 0.000 2.205 85 N HA -0.113 4.628 4.740 0.001 0.000 0.186 85 N C 1.763 177.185 175.510 -0.147 0.000 1.015 85 N CA 1.065 53.946 53.050 -0.282 0.000 0.862 85 N CB -0.809 37.471 38.487 -0.345 0.000 0.986 85 N HN 0.204 nan 8.380 nan 0.000 0.429 86 L N 0.389 121.523 121.223 -0.149 0.000 2.056 86 L HA -0.045 4.296 4.340 0.001 0.000 0.207 86 L C 2.378 179.214 176.870 -0.057 0.000 1.078 86 L CA 0.946 55.765 54.840 -0.035 0.000 0.749 86 L CB -0.477 41.582 42.059 0.000 0.000 0.901 86 L HN 0.102 nan 8.230 nan 0.000 0.433 87 A N -0.164 122.577 122.820 -0.132 0.000 1.969 87 A HA -0.159 4.162 4.320 0.001 0.000 0.218 87 A C 2.293 179.848 177.584 -0.047 0.000 1.169 87 A CA 1.089 53.092 52.037 -0.056 0.000 0.635 87 A CB -0.508 18.476 19.000 -0.025 0.000 0.810 87 A HN 0.360 nan 8.150 nan 0.000 0.445 88 L N -0.600 120.564 121.223 -0.098 0.000 1.976 88 L HA -0.172 4.169 4.340 0.001 0.000 0.209 88 L C 2.937 179.795 176.870 -0.019 0.000 1.071 88 L CA 1.597 56.403 54.840 -0.057 0.000 0.746 88 L CB -0.589 41.428 42.059 -0.071 0.000 0.890 88 L HN 0.419 nan 8.230 nan 0.000 0.432 89 A N -0.342 122.472 122.820 -0.010 0.000 1.948 89 A HA -0.282 4.039 4.320 0.001 0.000 0.220 89 A C 1.964 179.557 177.584 0.016 0.000 1.177 89 A CA 2.018 54.065 52.037 0.015 0.000 0.636 89 A CB -0.579 18.443 19.000 0.037 0.000 0.815 89 A HN 0.615 nan 8.150 nan 0.000 0.449 90 E N -2.126 118.081 120.200 0.012 0.000 2.204 90 E HA 0.128 4.479 4.350 0.001 0.000 0.194 90 E C 1.383 177.992 176.600 0.014 0.000 0.989 90 E CA 0.647 57.057 56.400 0.017 0.000 0.824 90 E CB -0.147 29.566 29.700 0.021 0.000 0.756 90 E HN 0.803 nan 8.360 nan 0.000 0.477 91 G N 0.784 109.588 108.800 0.008 0.000 2.192 91 G HA2 -0.298 3.663 3.960 0.001 0.000 0.193 91 G HA3 -0.298 3.663 3.960 0.001 0.000 0.193 91 G C 0.746 175.644 174.900 -0.004 0.000 0.999 91 G CA 0.318 45.419 45.100 0.002 0.000 0.659 91 G HN 0.323 nan 8.290 nan 0.000 0.503 92 E N -0.348 119.858 120.200 0.009 0.000 2.150 92 E HA 0.121 4.472 4.350 0.001 0.000 0.193 92 E C 0.912 177.523 176.600 0.017 0.000 0.985 92 E CA 0.525 56.939 56.400 0.023 0.000 0.814 92 E CB -0.023 29.711 29.700 0.057 0.000 0.752 92 E HN 0.596 nan 8.360 nan 0.000 0.466 93 L N 0.320 121.545 121.223 0.004 0.000 2.333 93 L HA 0.271 4.612 4.340 0.001 0.000 0.269 93 L C 0.365 177.192 176.870 -0.072 0.000 1.010 93 L CA -0.876 53.953 54.840 -0.018 0.000 0.818 93 L CB 1.655 43.718 42.059 0.006 0.000 1.306 93 L HN -0.125 nan 8.230 nan 0.000 0.430 94 D N 0.858 121.165 120.400 -0.155 0.000 2.338 94 D HA 0.317 4.958 4.640 0.001 0.000 0.208 94 D C -0.021 176.260 176.300 -0.032 0.000 0.997 94 D CA 0.925 54.801 54.000 -0.207 0.000 0.880 94 D CB 1.871 42.281 40.800 -0.651 0.000 0.980 94 D HN 0.309 nan 8.370 nan 0.000 0.509 95 I N 0.611 121.105 120.570 -0.126 0.000 2.828 95 I HA 0.158 4.328 4.170 0.001 0.000 0.295 95 I C -2.042 174.018 176.117 -0.096 0.000 1.459 95 I CA -0.756 60.486 61.300 -0.098 0.000 1.015 95 I CB 2.054 39.972 38.000 -0.136 0.000 1.345 95 I HN -0.190 nan 8.210 nan 0.000 0.449 96 N N 5.467 124.138 118.700 -0.048 0.000 2.262 96 N HA 0.681 5.422 4.740 0.001 0.000 0.295 96 N C -1.958 173.571 175.510 0.032 0.000 1.161 96 N CA -0.669 52.401 53.050 0.033 0.000 0.767 96 N CB 2.378 40.853 38.487 -0.020 0.000 1.499 96 N HN 0.227 nan 8.380 nan 0.000 0.476 97 V N 2.139 122.105 119.914 0.087 0.000 2.398 97 V HA 0.501 4.622 4.120 0.001 0.000 0.282 97 V C -0.930 175.076 176.094 -0.148 0.000 1.014 97 V CA -0.495 61.712 62.300 -0.155 0.000 0.838 97 V CB -0.302 31.398 31.823 -0.205 0.000 1.018 97 V HN 0.895 nan 8.190 nan 0.000 0.432 98 F N 2.474 122.169 119.950 -0.425 0.000 3.187 98 F HA 0.360 4.888 4.527 0.001 0.000 0.398 98 F C 0.022 175.644 175.800 -0.297 0.000 1.110 98 F CA -0.386 57.478 58.000 -0.226 0.000 0.900 98 F CB 0.187 39.144 39.000 -0.072 0.000 1.578 98 F HN 0.405 nan 8.300 nan 0.000 0.511 99 Q N 1.518 120.565 119.800 -1.257 0.000 2.496 99 Q HA 0.507 4.847 4.340 0.001 0.000 0.286 99 Q C -1.350 174.325 176.000 -0.542 0.000 1.103 99 Q CA -0.876 54.179 55.803 -1.247 0.000 0.813 99 Q CB 2.079 29.843 28.738 -1.623 0.000 1.444 99 Q HN 0.494 nan 8.270 nan 0.000 0.443 100 H N -1.166 117.767 119.070 -0.228 0.000 2.523 100 H HA 0.359 4.916 4.556 0.002 0.000 0.345 100 H C 0.528 175.889 175.328 0.056 0.000 1.261 100 H CA -0.923 55.157 56.048 0.054 0.000 1.343 100 H CB 1.028 30.900 29.762 0.183 0.000 1.650 100 H HN 0.777 nan 8.280 nan 0.000 0.591 101 K N -0.095 120.478 120.400 0.288 0.000 2.026 101 K HA -0.053 4.268 4.320 0.001 0.000 0.208 101 K C -0.886 175.768 176.600 0.091 0.000 1.048 101 K CA 1.203 57.480 56.287 -0.018 0.000 0.929 101 K CB -1.063 31.309 32.500 -0.213 0.000 0.713 101 K HN 0.460 nan 8.250 nan 0.000 0.439 102 P HA -0.186 nan 4.420 nan 0.000 0.216 102 P C 0.833 178.292 177.300 0.265 0.000 1.153 102 P CA 1.155 64.397 63.100 0.236 0.000 0.858 102 P CB -0.088 31.784 31.700 0.287 0.000 0.789 103 Y N -0.192 120.253 120.300 0.242 0.000 2.200 103 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 103 Y C 2.199 178.090 175.900 -0.015 0.000 1.137 103 Y CA 1.247 59.347 58.100 0.000 0.000 1.163 103 Y CB -0.904 37.277 38.460 -0.465 0.000 0.988 103 Y HN -0.220 nan 8.280 nan 0.000 0.518 104 L N -0.072 121.191 121.223 0.066 0.000 1.990 104 L HA -0.296 4.045 4.340 0.001 0.000 0.213 104 L C 1.876 178.745 176.870 -0.001 0.000 1.072 104 L CA 2.295 57.137 54.840 0.003 0.000 0.755 104 L CB -0.607 41.395 42.059 -0.095 0.000 0.889 104 L HN 0.295 nan 8.230 nan 0.000 0.432 105 D N -0.168 120.215 120.400 -0.029 0.000 2.117 105 D HA -0.200 4.441 4.640 0.001 0.000 0.197 105 D C 1.794 178.079 176.300 -0.025 0.000 0.987 105 D CA 1.340 55.319 54.000 -0.035 0.000 0.829 105 D CB -0.309 40.463 40.800 -0.047 0.000 0.961 105 D HN 0.376 nan 8.370 nan 0.000 0.460 106 D N -0.229 120.148 120.400 -0.038 0.000 2.104 106 D HA -0.137 4.503 4.640 0.001 0.000 0.194 106 D C 1.840 178.099 176.300 -0.069 0.000 0.994 106 D CA 0.493 54.453 54.000 -0.067 0.000 0.830 106 D CB -0.505 40.236 40.800 -0.098 0.000 0.959 106 D HN 0.139 nan 8.370 nan 0.000 0.452 107 F N 1.570 121.373 119.950 -0.246 0.000 2.102 107 F HA -0.136 4.391 4.527 0.001 0.000 0.298 107 F C 2.170 177.983 175.800 0.022 0.000 1.105 107 F CA 1.365 59.293 58.000 -0.121 0.000 1.239 107 F CB 0.096 38.962 39.000 -0.224 0.000 0.991 107 F HN -0.163 nan 8.300 nan 0.000 0.474 108 K N 0.100 120.611 120.400 0.186 0.000 2.009 108 K HA -0.271 4.049 4.320 0.001 0.000 0.210 108 K C 2.186 178.800 176.600 0.022 0.000 1.049 108 K CA 1.933 58.287 56.287 0.112 0.000 0.929 108 K CB -0.343 32.185 32.500 0.047 0.000 0.714 108 K HN 0.205 nan 8.250 nan 0.000 0.440 109 K N 1.388 121.776 120.400 -0.021 0.000 2.009 109 K HA -0.220 4.101 4.320 0.001 0.000 0.210 109 K C 2.158 178.693 176.600 -0.107 0.000 1.049 109 K CA 1.700 57.953 56.287 -0.057 0.000 0.929 109 K CB -0.024 32.441 32.500 -0.059 0.000 0.714 109 K HN 0.123 nan 8.250 nan 0.000 0.440 110 E N -0.601 119.498 120.200 -0.169 0.000 2.153 110 E HA -0.204 4.147 4.350 0.001 0.000 0.194 110 E C 1.041 177.357 176.600 -0.474 0.000 0.988 110 E CA 1.064 57.272 56.400 -0.321 0.000 0.811 110 E CB 0.134 29.590 29.700 -0.408 0.000 0.746 110 E HN 0.500 nan 8.360 nan 0.000 0.466 111 H N -0.337 118.557 119.070 -0.295 0.000 2.672 111 H HA 0.137 4.694 4.556 0.001 0.000 0.277 111 H C -0.193 175.072 175.328 -0.106 0.000 1.074 111 H CA -0.093 55.812 56.048 -0.238 0.000 1.173 111 H CB 0.491 30.034 29.762 -0.364 0.000 1.558 111 H HN 0.098 nan 8.280 nan 0.000 0.539 112 N N 1.504 120.201 118.700 -0.004 0.000 2.642 112 N HA -0.180 4.561 4.740 0.001 0.000 0.269 112 N C -0.741 174.792 175.510 0.038 0.000 1.073 112 N CA 0.585 53.637 53.050 0.004 0.000 0.748 112 N CB -1.283 37.195 38.487 -0.016 0.000 0.894 112 N HN 0.412 nan 8.380 nan 0.000 0.548 113 L N 0.193 121.451 121.223 0.059 0.000 2.346 113 L HA 0.394 4.735 4.340 0.001 0.000 0.274 113 L C 0.403 177.295 176.870 0.038 0.000 1.007 113 L CA -0.827 54.054 54.840 0.067 0.000 0.818 113 L CB 1.637 43.769 42.059 0.120 0.000 1.284 113 L HN -0.067 nan 8.230 nan 0.000 0.424 114 D N 4.498 124.913 120.400 0.025 0.000 2.524 114 D HA 0.401 5.042 4.640 0.001 0.000 0.222 114 D C -0.375 175.927 176.300 0.002 0.000 1.142 114 D CA 0.211 54.215 54.000 0.007 0.000 0.973 114 D CB 0.483 41.286 40.800 0.005 0.000 1.025 114 D HN 0.359 nan 8.370 nan 0.000 0.519 115 I N -1.816 118.751 120.570 -0.005 0.000 2.969 115 I HA 0.692 4.863 4.170 0.001 0.000 0.307 115 I C -0.462 175.622 176.117 -0.056 0.000 1.149 115 I CA -0.822 60.465 61.300 -0.022 0.000 1.008 115 I CB 2.640 40.636 38.000 -0.006 0.000 1.232 115 I HN -0.064 nan 8.210 nan 0.000 0.435 116 T N -0.899 113.603 114.554 -0.088 0.000 2.843 116 T HA 0.421 4.771 4.350 0.001 0.000 0.302 116 T C -0.789 173.801 174.700 -0.184 0.000 1.232 116 T CA -0.878 61.138 62.100 -0.140 0.000 1.009 116 T CB 1.885 70.672 68.868 -0.134 0.000 1.254 116 T HN 0.863 nan 8.240 nan 0.000 0.504 117 E N 0.835 120.869 120.200 -0.277 0.000 2.349 117 E HA 0.442 4.793 4.350 0.001 0.000 0.265 117 E C -0.429 176.045 176.600 -0.210 0.000 1.064 117 E CA -0.667 55.543 56.400 -0.317 0.000 0.886 117 E CB 1.420 30.695 29.700 -0.708 0.000 1.036 117 E HN 0.420 nan 8.360 nan 0.000 0.413 118 V N 0.736 120.578 119.914 -0.119 0.000 3.134 118 V HA 0.228 4.349 4.120 0.001 0.000 0.222 118 V C 0.151 176.389 176.094 0.240 0.000 1.247 118 V CA 0.905 63.183 62.300 -0.036 0.000 1.281 118 V CB -0.257 31.461 31.823 -0.176 0.000 1.169 118 V HN 0.716 nan 8.190 nan 0.000 0.512 119 F N -0.758 119.332 119.950 0.233 0.000 2.643 119 F HA 0.790 5.318 4.527 0.001 0.000 0.314 119 F C -0.615 175.072 175.800 -0.189 0.000 1.096 119 F CA -1.433 56.616 58.000 0.080 0.000 0.953 119 F CB 0.948 39.928 39.000 -0.034 0.000 1.345 119 F HN -0.042 nan 8.300 nan 0.000 0.468 120 Q N 1.208 120.817 119.800 -0.318 0.000 2.212 120 Q HA 0.723 5.064 4.340 0.001 0.000 0.238 120 Q C -0.780 175.108 176.000 -0.187 0.000 0.955 120 Q CA -1.193 54.239 55.803 -0.617 0.000 0.906 120 Q CB 2.511 30.666 28.738 -0.972 0.000 1.215 120 Q HN 0.742 nan 8.270 nan 0.000 0.478 121 V N -2.435 117.350 119.914 -0.215 0.000 3.007 121 V HA 0.571 4.692 4.120 0.001 0.000 0.311 121 V C -2.830 173.272 176.094 0.013 0.000 1.120 121 V CA -3.071 59.244 62.300 0.024 0.000 0.980 121 V CB 1.622 33.506 31.823 0.102 0.000 1.033 121 V HN 0.555 nan 8.190 nan 0.000 0.429 122 P HA 0.262 nan 4.420 nan 0.000 0.264 122 P C -0.332 177.158 177.300 0.317 0.000 1.193 122 P CA 0.710 63.886 63.100 0.127 0.000 0.763 122 P CB 0.328 32.130 31.700 0.170 0.000 0.810 123 T N 0.872 115.521 114.554 0.159 0.000 2.893 123 T HA 0.679 5.030 4.350 0.001 0.000 0.293 123 T C -0.556 173.805 174.700 -0.565 0.000 1.027 123 T CA -0.968 61.120 62.100 -0.020 0.000 0.988 123 T CB 1.010 69.948 68.868 0.117 0.000 1.043 123 T HN 0.290 nan 8.240 nan 0.000 0.461 124 A N 5.942 128.111 122.820 -1.086 0.000 2.492 124 A HA 0.561 4.882 4.320 0.001 0.000 0.254 124 A C -1.969 175.337 177.584 -0.462 0.000 1.091 124 A CA -1.054 50.309 52.037 -1.123 0.000 0.768 124 A CB -0.475 18.009 19.000 -0.860 0.000 1.028 124 A HN 0.792 nan 8.150 nan 0.000 0.498 125 P HA 0.224 nan 4.420 nan 0.000 0.274 125 P C -0.369 176.847 177.300 -0.141 0.000 1.231 125 P CA -0.473 62.491 63.100 -0.227 0.000 0.790 125 P CB 0.767 32.320 31.700 -0.245 0.000 0.951 126 L N 1.897 123.041 121.223 -0.133 0.000 2.426 126 L HA 0.542 4.883 4.340 0.001 0.000 0.271 126 L C 0.360 177.169 176.870 -0.100 0.000 1.169 126 L CA 0.788 55.585 54.840 -0.072 0.000 0.836 126 L CB -0.089 41.900 42.059 -0.116 0.000 1.112 126 L HN 0.624 nan 8.230 nan 0.000 0.465 127 G N 4.939 113.730 108.800 -0.015 0.000 2.659 127 G HA2 0.466 4.427 3.960 0.001 0.000 0.296 127 G HA3 0.466 4.427 3.960 0.001 0.000 0.296 127 G C -1.955 172.798 174.900 -0.244 0.000 1.369 127 G CA -0.687 44.250 45.100 -0.272 0.000 0.937 127 G HN 0.600 nan 8.290 nan 0.000 0.485 128 L N 1.842 122.885 121.223 -0.301 0.000 2.257 128 L HA 0.611 4.952 4.340 0.001 0.000 0.290 128 L C -1.288 175.453 176.870 -0.214 0.000 1.044 128 L CA -0.676 54.086 54.840 -0.130 0.000 0.810 128 L CB 0.038 42.008 42.059 -0.148 0.000 1.193 128 L HN 0.529 nan 8.230 nan 0.000 0.425 129 Y N 5.352 125.726 120.300 0.123 0.000 2.496 129 Y HA 0.530 5.081 4.550 0.002 0.000 0.331 129 Y C -1.925 174.123 175.900 0.246 0.000 1.140 129 Y CA -2.437 55.752 58.100 0.148 0.000 1.166 129 Y CB 0.911 39.432 38.460 0.101 0.000 1.249 129 Y HN 0.558 nan 8.280 nan 0.000 0.479 130 P HA 0.139 nan 4.420 nan 0.000 0.268 130 P C -0.169 177.241 177.300 0.183 0.000 1.205 130 P CA 0.361 63.641 63.100 0.301 0.000 0.771 130 P CB 1.023 32.847 31.700 0.208 0.000 0.858 131 G N 2.030 110.852 108.800 0.036 0.000 3.069 131 G HA2 0.108 4.069 3.960 0.001 0.000 0.205 131 G HA3 0.108 4.069 3.960 0.001 0.000 0.205 131 G C 0.534 175.382 174.900 -0.087 0.000 1.771 131 G CA -0.212 44.876 45.100 -0.020 0.000 0.739 131 G HN 0.295 nan 8.290 nan 0.000 0.784 132 K N -0.416 119.887 120.400 -0.161 0.000 2.365 132 K HA 0.322 4.643 4.320 0.001 0.000 0.197 132 K C 0.323 176.808 176.600 -0.191 0.000 1.042 132 K CA 0.191 56.393 56.287 -0.141 0.000 0.987 132 K CB 0.038 32.463 32.500 -0.126 0.000 0.779 132 K HN 0.089 nan 8.250 nan 0.000 0.484 133 L N 0.672 121.679 121.223 -0.360 0.000 2.317 133 L HA 0.256 4.597 4.340 0.001 0.000 0.281 133 L C 0.417 177.189 176.870 -0.163 0.000 1.024 133 L CA -0.583 54.047 54.840 -0.351 0.000 0.810 133 L CB 1.673 43.322 42.059 -0.683 0.000 1.240 133 L HN -0.235 nan 8.230 nan 0.000 0.427 134 K N 0.523 120.932 120.400 0.014 0.000 2.374 134 K HA 0.135 4.456 4.320 0.001 0.000 0.196 134 K C -0.148 176.575 176.600 0.205 0.000 1.023 134 K CA 0.022 56.376 56.287 0.111 0.000 1.103 134 K CB 0.452 32.993 32.500 0.069 0.000 0.848 134 K HN 0.641 nan 8.250 nan 0.000 0.528 135 S N -1.759 114.117 115.700 0.294 0.000 2.550 135 S HA 0.321 4.792 4.470 0.001 0.000 0.270 135 S C 0.501 175.320 174.600 0.366 0.000 1.145 135 S CA -0.917 57.451 58.200 0.280 0.000 0.852 135 S CB 0.724 64.020 63.200 0.160 0.000 1.119 135 S HN -0.038 nan 8.310 nan 0.000 0.465 136 L N 0.495 121.854 121.223 0.227 0.000 2.187 136 L HA -0.063 4.277 4.340 0.001 0.000 0.213 136 L C 2.660 179.638 176.870 0.180 0.000 1.100 136 L CA 1.701 56.657 54.840 0.194 0.000 0.765 136 L CB -0.571 41.566 42.059 0.129 0.000 0.904 136 L HN 0.893 nan 8.230 nan 0.000 0.437 137 E N 1.034 121.319 120.200 0.142 0.000 2.153 137 E HA -0.226 4.125 4.350 0.001 0.000 0.194 137 E C 1.697 178.342 176.600 0.074 0.000 0.988 137 E CA 1.237 57.690 56.400 0.088 0.000 0.811 137 E CB 0.050 29.794 29.700 0.073 0.000 0.746 137 E HN 0.483 nan 8.360 nan 0.000 0.466 138 E N -0.359 119.922 120.200 0.136 0.000 2.489 138 E HA 0.048 4.398 4.350 0.001 0.000 0.193 138 E C -0.188 176.456 176.600 0.075 0.000 1.057 138 E CA -0.092 56.366 56.400 0.097 0.000 0.866 138 E CB 0.514 30.269 29.700 0.091 0.000 0.916 138 E HN 0.051 nan 8.360 nan 0.000 0.500 139 V N 2.327 122.271 119.914 0.051 0.000 2.814 139 V HA -0.080 4.041 4.120 0.001 0.000 0.307 139 V C 0.560 176.538 176.094 -0.194 0.000 1.089 139 V CA 0.480 62.682 62.300 -0.163 0.000 1.212 139 V CB 0.173 31.492 31.823 -0.840 0.000 0.912 139 V HN 0.094 nan 8.190 nan 0.000 0.497 140 K N 1.626 121.924 120.400 -0.170 0.000 2.395 140 K HA 0.404 4.725 4.320 0.001 0.000 0.247 140 K C -0.811 175.704 176.600 -0.143 0.000 0.973 140 K CA -0.937 55.271 56.287 -0.132 0.000 0.828 140 K CB 1.742 34.194 32.500 -0.080 0.000 1.272 140 K HN 0.636 nan 8.250 nan 0.000 0.439 141 D N 0.336 120.672 120.400 -0.106 0.000 2.417 141 D HA 0.170 4.811 4.640 0.001 0.000 0.250 141 D C 1.035 177.302 176.300 -0.054 0.000 1.166 141 D CA 1.312 55.263 54.000 -0.082 0.000 0.881 141 D CB 0.774 41.539 40.800 -0.058 0.000 1.164 141 D HN 0.785 nan 8.370 nan 0.000 0.467 142 G N 2.127 110.904 108.800 -0.038 0.000 2.176 142 G HA2 -0.262 3.699 3.960 0.001 0.000 0.232 142 G HA3 -0.262 3.699 3.960 0.001 0.000 0.232 142 G C 0.614 175.512 174.900 -0.003 0.000 0.986 142 G CA 0.062 45.154 45.100 -0.012 0.000 0.643 142 G HN 0.522 nan 8.290 nan 0.000 0.522 143 S N 1.457 117.147 115.700 -0.018 0.000 2.558 143 S HA 0.455 4.925 4.470 0.001 0.000 0.288 143 S C 0.926 175.577 174.600 0.084 0.000 1.318 143 S CA 0.846 59.057 58.200 0.018 0.000 1.056 143 S CB 0.733 63.948 63.200 0.024 0.000 0.853 143 S HN 1.201 nan 8.310 nan 0.000 0.505 144 T N 0.310 114.918 114.554 0.090 0.000 2.799 144 T HA 0.623 4.974 4.350 0.001 0.000 0.286 144 T C -0.471 174.348 174.700 0.199 0.000 0.973 144 T CA -0.784 61.386 62.100 0.117 0.000 1.035 144 T CB 0.803 69.712 68.868 0.068 0.000 0.932 144 T HN 0.227 nan 8.240 nan 0.000 0.469 145 V N 3.569 123.612 119.914 0.215 0.000 2.483 145 V HA 0.530 4.651 4.120 0.001 0.000 0.297 145 V C 0.407 176.608 176.094 0.180 0.000 1.027 145 V CA -0.999 61.453 62.300 0.254 0.000 0.855 145 V CB 1.773 33.759 31.823 0.272 0.000 0.995 145 V HN 1.195 nan 8.190 nan 0.000 0.424 146 S N 3.733 119.534 115.700 0.167 0.000 2.562 146 S HA 0.890 5.361 4.470 0.001 0.000 0.275 146 S C -0.139 174.544 174.600 0.137 0.000 1.281 146 S CA -0.103 58.180 58.200 0.137 0.000 1.045 146 S CB 1.792 65.058 63.200 0.110 0.000 0.962 146 S HN 1.428 nan 8.310 nan 0.000 0.503 147 A N 2.496 125.408 122.820 0.154 0.000 2.556 147 A HA 0.883 5.203 4.320 0.001 0.000 0.294 147 A C -3.057 174.655 177.584 0.213 0.000 1.091 147 A CA -2.089 50.048 52.037 0.167 0.000 0.704 147 A CB 1.127 20.225 19.000 0.164 0.000 1.300 147 A HN 0.664 nan 8.150 nan 0.000 0.406 148 P HA 0.104 nan 4.420 nan 0.000 0.271 148 P C -0.231 177.242 177.300 0.289 0.000 1.218 148 P CA -0.064 63.178 63.100 0.238 0.000 0.780 148 P CB 0.693 32.553 31.700 0.266 0.000 0.901 149 N N 1.036 119.860 118.700 0.207 0.000 2.398 149 N HA -0.044 4.697 4.740 0.001 0.000 0.188 149 N C -0.132 175.462 175.510 0.140 0.000 1.122 149 N CA 0.127 53.261 53.050 0.139 0.000 0.866 149 N CB -0.306 38.231 38.487 0.083 0.000 0.970 149 N HN 0.409 nan 8.380 nan 0.000 0.462 150 D N 0.699 121.244 120.400 0.242 0.000 2.225 150 D HA 0.153 4.794 4.640 0.001 0.000 0.249 150 D C -1.741 174.712 176.300 0.256 0.000 1.052 150 D CA -1.451 52.702 54.000 0.255 0.000 0.909 150 D CB 2.257 43.298 40.800 0.402 0.000 1.186 150 D HN -0.094 nan 8.370 nan 0.000 0.431 151 P HA -0.266 nan 4.420 nan 0.000 0.214 151 P C 1.629 179.081 177.300 0.253 0.000 1.163 151 P CA 1.827 65.041 63.100 0.190 0.000 0.889 151 P CB -0.047 31.713 31.700 0.100 0.000 0.790 152 S N -0.736 115.116 115.700 0.254 0.000 2.399 152 S HA -0.136 4.335 4.470 0.001 0.000 0.231 152 S C 1.931 176.696 174.600 0.275 0.000 1.022 152 S CA 1.187 59.568 58.200 0.301 0.000 0.983 152 S CB -1.223 62.222 63.200 0.409 0.000 0.803 152 S HN 0.094 nan 8.310 nan 0.000 0.480 153 N N 0.182 119.068 118.700 0.311 0.000 2.395 153 N HA 0.127 4.868 4.740 0.001 0.000 0.175 153 N C 1.284 176.882 175.510 0.148 0.000 1.029 153 N CA 0.714 53.882 53.050 0.197 0.000 0.897 153 N CB -0.382 38.278 38.487 0.289 0.000 0.991 153 N HN 0.518 nan 8.380 nan 0.000 0.441 154 F N 2.429 122.434 119.950 0.093 0.000 2.186 154 F HA -0.025 4.503 4.527 0.002 0.000 0.299 154 F C 2.249 178.069 175.800 0.034 0.000 1.090 154 F CA 0.977 59.016 58.000 0.066 0.000 1.307 154 F CB -0.184 38.862 39.000 0.078 0.000 1.019 154 F HN -0.028 nan 8.300 nan 0.000 0.489 155 A N 0.858 123.759 122.820 0.136 0.000 1.940 155 A HA -0.212 4.109 4.320 0.001 0.000 0.219 155 A C 2.345 179.869 177.584 -0.100 0.000 1.176 155 A CA 1.673 53.733 52.037 0.038 0.000 0.631 155 A CB -0.710 18.364 19.000 0.125 0.000 0.814 155 A HN 0.446 nan 8.150 nan 0.000 0.446 156 R N -0.706 119.699 120.500 -0.158 0.000 2.120 156 R HA -0.077 4.263 4.340 0.001 0.000 0.234 156 R C 1.988 178.158 176.300 -0.216 0.000 1.123 156 R CA 1.419 57.374 56.100 -0.242 0.000 0.975 156 R CB -0.547 29.497 30.300 -0.426 0.000 0.866 156 R HN 0.447 nan 8.270 nan 0.000 0.446 157 V N 1.577 121.329 119.914 -0.269 0.000 2.358 157 V HA -0.197 3.924 4.120 0.001 0.000 0.246 157 V C 2.352 178.267 176.094 -0.300 0.000 1.047 157 V CA 1.491 63.618 62.300 -0.288 0.000 1.035 157 V CB -0.392 31.212 31.823 -0.364 0.000 0.658 157 V HN 0.255 nan 8.190 nan 0.000 0.452 158 L N -0.481 120.529 121.223 -0.355 0.000 2.046 158 L HA -0.130 4.211 4.340 0.001 0.000 0.208 158 L C 2.489 179.266 176.870 -0.154 0.000 1.077 158 L CA 1.025 55.722 54.840 -0.238 0.000 0.747 158 L CB -0.721 41.224 42.059 -0.189 0.000 0.896 158 L HN 0.192 nan 8.230 nan 0.000 0.432 159 V N -0.250 119.587 119.914 -0.128 0.000 2.343 159 V HA -0.348 3.773 4.120 0.001 0.000 0.247 159 V C 2.449 178.475 176.094 -0.113 0.000 1.051 159 V CA 2.054 64.304 62.300 -0.083 0.000 1.036 159 V CB -0.348 31.454 31.823 -0.035 0.000 0.654 159 V HN 0.443 nan 8.190 nan 0.000 0.451 160 M N -0.651 118.864 119.600 -0.142 0.000 2.086 160 M HA -0.161 4.320 4.480 0.001 0.000 0.261 160 M C 2.101 178.180 176.300 -0.368 0.000 1.067 160 M CA 1.960 57.154 55.300 -0.178 0.000 1.116 160 M CB -0.175 32.341 32.600 -0.140 0.000 1.348 160 M HN 0.246 nan 8.290 nan 0.000 0.407 161 L N -0.069 120.951 121.223 -0.339 0.000 2.127 161 L HA -0.249 4.092 4.340 0.001 0.000 0.211 161 L C 1.986 178.683 176.870 -0.288 0.000 1.089 161 L CA 1.739 56.350 54.840 -0.381 0.000 0.757 161 L CB -0.945 41.005 42.059 -0.181 0.000 0.899 161 L HN 0.442 nan 8.230 nan 0.000 0.434 162 D N 0.049 120.334 120.400 -0.193 0.000 2.117 162 D HA -0.197 4.444 4.640 0.001 0.000 0.198 162 D C 2.008 178.209 176.300 -0.165 0.000 0.982 162 D CA 1.066 54.990 54.000 -0.127 0.000 0.828 162 D CB 0.179 40.931 40.800 -0.079 0.000 0.967 162 D HN 0.293 nan 8.370 nan 0.000 0.464 163 E N -0.414 119.653 120.200 -0.222 0.000 2.150 163 E HA -0.083 4.268 4.350 0.001 0.000 0.193 163 E C 1.988 178.357 176.600 -0.385 0.000 0.985 163 E CA 0.512 56.770 56.400 -0.237 0.000 0.814 163 E CB 0.058 29.655 29.700 -0.172 0.000 0.752 163 E HN 0.420 nan 8.360 nan 0.000 0.466 164 L N -0.754 120.119 121.223 -0.584 0.000 2.492 164 L HA 0.123 4.464 4.340 0.001 0.000 0.223 164 L C 1.464 178.164 176.870 -0.285 0.000 1.132 164 L CA 0.452 54.887 54.840 -0.675 0.000 0.850 164 L CB 0.041 41.330 42.059 -1.285 0.000 0.966 164 L HN 0.311 nan 8.230 nan 0.000 0.454 165 G N -1.451 107.250 108.800 -0.165 0.000 2.143 165 G HA2 -0.254 3.707 3.960 0.001 0.000 0.249 165 G HA3 -0.254 3.707 3.960 0.001 0.000 0.249 165 G C 0.299 175.329 174.900 0.216 0.000 0.981 165 G CA 0.133 45.250 45.100 0.028 0.000 0.665 165 G HN 0.297 nan 8.290 nan 0.000 0.528 166 W N 0.400 121.626 121.300 -0.124 0.000 2.584 166 W HA 0.470 5.130 4.660 0.001 0.000 0.264 166 W C 1.726 178.206 176.519 -0.065 0.000 1.264 166 W CA 0.766 58.054 57.345 -0.096 0.000 1.306 166 W CB -0.274 29.115 29.460 -0.118 0.000 1.110 166 W HN 0.647 nan 8.180 nan 0.000 0.606 167 I N -2.302 118.352 120.570 0.141 0.000 3.279 167 I HA 0.673 4.844 4.170 0.001 0.000 0.315 167 I C -0.933 175.201 176.117 0.029 0.000 1.187 167 I CA -1.600 59.743 61.300 0.071 0.000 0.953 167 I CB 2.285 40.316 38.000 0.052 0.000 1.279 167 I HN -0.392 nan 8.210 nan 0.000 0.465 168 K N 3.043 123.456 120.400 0.022 0.000 2.613 168 K HA 0.597 4.917 4.320 0.001 0.000 0.248 168 K C -1.954 174.653 176.600 0.010 0.000 0.959 168 K CA -0.375 55.918 56.287 0.010 0.000 0.855 168 K CB 1.225 33.733 32.500 0.014 0.000 1.143 168 K HN 0.790 nan 8.250 nan 0.000 0.437 169 L N 3.978 125.202 121.223 0.003 0.000 2.395 169 L HA 0.376 4.717 4.340 0.001 0.000 0.269 169 L C 0.522 177.398 176.870 0.011 0.000 1.133 169 L CA -0.701 54.145 54.840 0.009 0.000 0.812 169 L CB 0.851 42.912 42.059 0.003 0.000 1.125 169 L HN 0.565 nan 8.230 nan 0.000 0.452 170 K N 1.460 121.870 120.400 0.016 0.000 2.469 170 K HA 0.021 4.342 4.320 0.001 0.000 0.274 170 K C -0.593 176.014 176.600 0.012 0.000 0.983 170 K CA -0.317 55.979 56.287 0.015 0.000 0.974 170 K CB 0.291 32.802 32.500 0.017 0.000 0.913 170 K HN 0.434 nan 8.250 nan 0.000 0.493 171 D N 0.417 120.823 120.400 0.010 0.000 2.341 171 D HA 0.085 4.726 4.640 0.001 0.000 0.245 171 D C 1.112 177.417 176.300 0.009 0.000 1.106 171 D CA 0.811 54.816 54.000 0.009 0.000 0.905 171 D CB 1.238 42.042 40.800 0.007 0.000 1.202 171 D HN 0.770 nan 8.370 nan 0.000 0.426 172 G N 1.381 110.186 108.800 0.009 0.000 2.155 172 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 172 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 172 G C 0.472 175.379 174.900 0.011 0.000 0.983 172 G CA 0.709 45.815 45.100 0.009 0.000 0.676 172 G HN 0.558 nan 8.290 nan 0.000 0.528 173 I N -1.813 118.765 120.570 0.014 0.000 2.886 173 I HA 0.628 4.799 4.170 0.001 0.000 0.299 173 I C 0.324 176.453 176.117 0.019 0.000 1.044 173 I CA -1.995 59.316 61.300 0.018 0.000 1.310 173 I CB 0.651 38.664 38.000 0.023 0.000 1.441 173 I HN 0.007 nan 8.210 nan 0.000 0.578 174 N N 5.037 123.750 118.700 0.022 0.000 2.399 174 N HA 0.236 4.977 4.740 0.001 0.000 0.259 174 N C -1.610 173.921 175.510 0.035 0.000 1.160 174 N CA -2.249 50.815 53.050 0.023 0.000 0.946 174 N CB 0.435 38.934 38.487 0.021 0.000 1.156 174 N HN 0.460 nan 8.380 nan 0.000 0.489 175 P HA -0.191 nan 4.420 nan 0.000 0.217 175 P C 1.241 178.591 177.300 0.084 0.000 1.148 175 P CA 1.188 64.318 63.100 0.050 0.000 0.828 175 P CB 0.314 32.040 31.700 0.044 0.000 0.783 176 L N -0.342 120.927 121.223 0.077 0.000 2.275 176 L HA -0.044 4.297 4.340 0.001 0.000 0.215 176 L C 1.926 178.868 176.870 0.121 0.000 1.119 176 L CA 1.934 56.842 54.840 0.113 0.000 0.790 176 L CB -1.190 40.894 42.059 0.042 0.000 0.919 176 L HN 0.174 nan 8.230 nan 0.000 0.443 177 T N -3.783 110.825 114.554 0.090 0.000 3.200 177 T HA 0.454 4.805 4.350 0.001 0.000 0.284 177 T C 0.634 175.393 174.700 0.098 0.000 1.009 177 T CA -0.086 62.069 62.100 0.092 0.000 0.907 177 T CB 0.182 69.087 68.868 0.062 0.000 1.120 177 T HN 0.120 nan 8.240 nan 0.000 0.534 178 A N 2.123 124.999 122.820 0.094 0.000 2.584 178 A HA 0.509 4.829 4.320 0.001 0.000 0.239 178 A C 0.785 178.457 177.584 0.148 0.000 1.043 178 A CA 0.192 52.282 52.037 0.089 0.000 0.756 178 A CB -0.247 18.785 19.000 0.053 0.000 0.963 178 A HN 1.033 nan 8.150 nan 0.000 0.511 179 S N 1.596 117.385 115.700 0.150 0.000 2.697 179 S HA 0.528 4.998 4.470 0.001 0.000 0.289 179 S C 0.578 175.300 174.600 0.204 0.000 1.149 179 S CA -0.613 57.721 58.200 0.223 0.000 0.850 179 S CB 1.337 64.620 63.200 0.138 0.000 1.151 179 S HN 0.603 nan 8.310 nan 0.000 0.491 180 K N 0.408 120.957 120.400 0.249 0.000 2.113 180 K HA -0.138 4.183 4.320 0.001 0.000 0.208 180 K C 2.252 178.916 176.600 0.105 0.000 1.047 180 K CA 1.547 57.946 56.287 0.186 0.000 0.928 180 K CB -0.735 31.858 32.500 0.155 0.000 0.716 180 K HN 0.701 nan 8.250 nan 0.000 0.446 181 A N 1.849 124.718 122.820 0.081 0.000 1.978 181 A HA -0.192 4.128 4.320 0.001 0.000 0.220 181 A C 1.397 179.012 177.584 0.051 0.000 1.170 181 A CA 1.762 53.831 52.037 0.054 0.000 0.636 181 A CB -0.252 18.772 19.000 0.041 0.000 0.810 181 A HN 0.212 nan 8.150 nan 0.000 0.448 182 D N -0.311 120.125 120.400 0.061 0.000 2.363 182 D HA 0.074 4.715 4.640 0.001 0.000 0.226 182 D C 0.318 176.643 176.300 0.042 0.000 1.020 182 D CA 0.268 54.297 54.000 0.048 0.000 0.892 182 D CB -0.112 40.718 40.800 0.050 0.000 0.900 182 D HN 0.464 nan 8.370 nan 0.000 0.531 183 I N 1.505 122.106 120.570 0.050 0.000 2.421 183 I HA 0.017 4.187 4.170 0.001 0.000 0.291 183 I C 1.543 177.681 176.117 0.034 0.000 1.089 183 I CA -0.394 60.932 61.300 0.043 0.000 1.354 183 I CB 1.385 39.418 38.000 0.055 0.000 1.413 183 I HN -0.141 nan 8.210 nan 0.000 0.513 184 A N 6.524 129.360 122.820 0.027 0.000 1.968 184 A HA -0.030 4.291 4.320 0.001 0.000 0.217 184 A C 0.613 178.211 177.584 0.023 0.000 1.169 184 A CA 0.996 53.046 52.037 0.022 0.000 0.638 184 A CB -0.062 18.948 19.000 0.017 0.000 0.812 184 A HN 0.822 nan 8.150 nan 0.000 0.446 185 E N -1.497 118.718 120.200 0.025 0.000 2.381 185 E HA 0.270 4.620 4.350 0.001 0.000 0.286 185 E C -1.595 175.025 176.600 0.034 0.000 0.960 185 E CA -0.897 55.519 56.400 0.026 0.000 0.793 185 E CB 0.486 30.198 29.700 0.021 0.000 1.225 185 E HN -0.001 nan 8.360 nan 0.000 0.420 186 N N 3.357 122.078 118.700 0.035 0.000 3.229 186 N HA 0.181 4.922 4.740 0.001 0.000 0.275 186 N C 0.584 176.115 175.510 0.035 0.000 1.225 186 N CA -0.238 52.839 53.050 0.044 0.000 1.119 186 N CB 0.148 38.663 38.487 0.046 0.000 1.392 186 N HN 0.673 nan 8.380 nan 0.000 0.520 187 L N 0.620 121.866 121.223 0.038 0.000 2.051 187 L HA -0.209 4.131 4.340 0.001 0.000 0.214 187 L C 1.451 178.322 176.870 0.002 0.000 1.076 187 L CA 1.201 56.056 54.840 0.025 0.000 0.758 187 L CB -0.172 41.909 42.059 0.037 0.000 0.890 187 L HN 0.215 nan 8.230 nan 0.000 0.433 188 K N -0.249 120.152 120.400 0.002 0.000 2.440 188 K HA 0.094 4.415 4.320 0.001 0.000 0.206 188 K C 0.114 176.693 176.600 -0.036 0.000 1.025 188 K CA -0.112 56.138 56.287 -0.062 0.000 1.135 188 K CB -0.364 32.031 32.500 -0.176 0.000 0.856 188 K HN 0.323 nan 8.250 nan 0.000 0.502 189 N N 1.739 120.441 118.700 0.003 0.000 2.716 189 N HA -0.183 4.558 4.740 0.001 0.000 0.250 189 N C -0.523 175.004 175.510 0.028 0.000 1.033 189 N CA -0.129 52.929 53.050 0.014 0.000 0.727 189 N CB -0.455 38.032 38.487 0.000 0.000 0.950 189 N HN 0.088 nan 8.380 nan 0.000 0.541 190 I N 1.350 121.953 120.570 0.055 0.000 2.752 190 I HA -0.014 4.156 4.170 0.001 0.000 0.287 190 I C 0.802 176.976 176.117 0.095 0.000 1.188 190 I CA 0.840 62.195 61.300 0.091 0.000 1.427 190 I CB 0.743 38.841 38.000 0.163 0.000 1.365 190 I HN 0.106 nan 8.210 nan 0.000 0.585 191 K N 7.531 127.991 120.400 0.099 0.000 2.367 191 K HA 0.517 4.838 4.320 0.001 0.000 0.263 191 K C -0.582 176.094 176.600 0.125 0.000 1.000 191 K CA -0.540 55.805 56.287 0.097 0.000 0.891 191 K CB 1.704 34.248 32.500 0.072 0.000 1.117 191 K HN 0.425 nan 8.250 nan 0.000 0.443 192 I N 3.064 123.722 120.570 0.146 0.000 2.312 192 I HA 0.106 4.277 4.170 0.001 0.000 0.291 192 I C 0.022 176.244 176.117 0.175 0.000 1.031 192 I CA -0.933 60.475 61.300 0.181 0.000 1.293 192 I CB 1.159 39.308 38.000 0.248 0.000 1.403 192 I HN 0.109 nan 8.210 nan 0.000 0.484 193 V N 6.753 126.759 119.914 0.153 0.000 2.439 193 V HA 0.255 4.375 4.120 0.001 0.000 0.282 193 V C 0.150 176.330 176.094 0.142 0.000 1.039 193 V CA -0.606 61.767 62.300 0.122 0.000 0.913 193 V CB 1.269 33.148 31.823 0.092 0.000 0.983 193 V HN 0.681 nan 8.190 nan 0.000 0.460 194 E N 5.113 125.386 120.200 0.121 0.000 2.179 194 E HA 0.770 5.121 4.350 0.001 0.000 0.275 194 E C -1.113 175.535 176.600 0.081 0.000 0.945 194 E CA -0.512 55.964 56.400 0.126 0.000 0.792 194 E CB 2.154 31.910 29.700 0.093 0.000 1.125 194 E HN 0.482 nan 8.360 nan 0.000 0.397 195 L N 0.917 122.191 121.223 0.084 0.000 2.403 195 L HA 0.358 4.699 4.340 0.001 0.000 0.253 195 L C -0.122 176.775 176.870 0.045 0.000 1.045 195 L CA -1.205 53.663 54.840 0.046 0.000 0.845 195 L CB 1.654 43.726 42.059 0.023 0.000 1.447 195 L HN 0.373 nan 8.230 nan 0.000 0.411 196 E N 0.510 120.714 120.200 0.008 0.000 2.414 196 E HA 0.040 4.391 4.350 0.001 0.000 0.263 196 E C 0.633 177.187 176.600 -0.077 0.000 1.000 196 E CA 0.412 56.806 56.400 -0.011 0.000 0.914 196 E CB 1.436 31.106 29.700 -0.051 0.000 0.948 196 E HN 0.717 nan 8.360 nan 0.000 0.444 197 A N 3.811 126.597 122.820 -0.057 0.000 1.927 197 A HA -0.279 4.042 4.320 0.001 0.000 0.220 197 A C 2.146 179.432 177.584 -0.496 0.000 1.185 197 A CA 2.326 54.306 52.037 -0.094 0.000 0.639 197 A CB -0.538 18.511 19.000 0.083 0.000 0.820 197 A HN 0.703 nan 8.150 nan 0.000 0.451 198 A N -1.005 121.266 122.820 -0.916 0.000 2.070 198 A HA -0.159 4.162 4.320 0.001 0.000 0.220 198 A C 1.974 179.178 177.584 -0.633 0.000 1.159 198 A CA 1.499 52.687 52.037 -1.416 0.000 0.656 198 A CB -0.422 17.977 19.000 -1.001 0.000 0.800 198 A HN 0.721 nan 8.150 nan 0.000 0.453 199 Q N -0.642 118.949 119.800 -0.349 0.000 2.425 199 Q HA 0.220 4.561 4.340 0.001 0.000 0.204 199 Q C 1.569 177.494 176.000 -0.124 0.000 0.933 199 Q CA 0.057 55.747 55.803 -0.188 0.000 0.939 199 Q CB -0.098 28.572 28.738 -0.114 0.000 1.044 199 Q HN 0.647 nan 8.270 nan 0.000 0.513 200 L N 0.879 122.029 121.223 -0.121 0.000 2.079 200 L HA -0.163 4.178 4.340 0.001 0.000 0.210 200 L C -0.672 176.177 176.870 -0.036 0.000 1.081 200 L CA 1.330 56.147 54.840 -0.039 0.000 0.752 200 L CB -1.356 40.709 42.059 0.010 0.000 0.896 200 L HN 0.148 nan 8.230 nan 0.000 0.433 201 P HA -0.142 nan 4.420 nan 0.000 0.218 201 P C 1.206 178.476 177.300 -0.050 0.000 1.149 201 P CA 1.317 64.373 63.100 -0.073 0.000 0.817 201 P CB -0.002 31.650 31.700 -0.080 0.000 0.785 202 R N -0.602 119.867 120.500 -0.052 0.000 2.313 202 R HA 0.062 4.402 4.340 0.001 0.000 0.199 202 R C 1.901 178.188 176.300 -0.022 0.000 0.958 202 R CA 0.920 56.998 56.100 -0.037 0.000 1.047 202 R CB -0.393 29.880 30.300 -0.044 0.000 0.955 202 R HN 0.271 nan 8.270 nan 0.000 0.481 203 S N -0.218 115.474 115.700 -0.013 0.000 2.558 203 S HA 0.028 4.499 4.470 0.001 0.000 0.217 203 S C 1.599 176.208 174.600 0.014 0.000 0.975 203 S CA -0.173 58.030 58.200 0.005 0.000 0.912 203 S CB 0.150 63.362 63.200 0.020 0.000 0.776 203 S HN 0.199 nan 8.310 nan 0.000 0.526 204 R N 1.006 121.514 120.500 0.013 0.000 2.200 204 R HA 0.043 4.384 4.340 0.001 0.000 0.234 204 R C 2.208 178.508 176.300 0.001 0.000 1.127 204 R CA 1.249 57.361 56.100 0.020 0.000 0.989 204 R CB -0.491 29.823 30.300 0.023 0.000 0.869 204 R HN 0.609 nan 8.270 nan 0.000 0.459 205 A N 0.355 123.172 122.820 -0.004 0.000 2.178 205 A HA -0.037 4.284 4.320 0.001 0.000 0.211 205 A C 0.956 178.531 177.584 -0.014 0.000 1.157 205 A CA 0.776 52.806 52.037 -0.011 0.000 0.780 205 A CB 0.303 19.297 19.000 -0.010 0.000 0.828 205 A HN 0.140 nan 8.150 nan 0.000 0.476 206 D N -0.661 119.734 120.400 -0.008 0.000 2.441 206 D HA 0.182 4.823 4.640 0.001 0.000 0.210 206 D C 0.330 176.627 176.300 -0.005 0.000 1.102 206 D CA 0.673 54.669 54.000 -0.006 0.000 0.840 206 D CB 0.963 41.764 40.800 0.001 0.000 0.990 206 D HN 0.352 nan 8.370 nan 0.000 0.505 207 V N -1.516 118.396 119.914 -0.004 0.000 3.001 207 V HA 0.396 4.517 4.120 0.001 0.000 0.314 207 V C 0.679 176.739 176.094 -0.057 0.000 1.099 207 V CA -0.806 61.495 62.300 0.002 0.000 0.989 207 V CB 2.440 34.295 31.823 0.054 0.000 1.040 207 V HN -0.347 nan 8.190 nan 0.000 0.434 208 D N 0.687 121.025 120.400 -0.102 0.000 2.117 208 D HA 0.075 4.716 4.640 0.001 0.000 0.197 208 D C -0.013 175.918 176.300 -0.615 0.000 0.987 208 D CA 2.178 55.955 54.000 -0.371 0.000 0.829 208 D CB -0.052 40.527 40.800 -0.368 0.000 0.961 208 D HN 0.531 nan 8.370 nan 0.000 0.460 209 F N -1.117 118.907 119.950 0.125 0.000 2.626 209 F HA 0.612 5.140 4.527 0.001 0.000 0.311 209 F C -0.489 175.396 175.800 0.141 0.000 1.088 209 F CA -1.382 56.714 58.000 0.159 0.000 0.949 209 F CB 1.894 41.037 39.000 0.238 0.000 1.322 209 F HN -0.280 nan 8.300 nan 0.000 0.461 210 A N 1.078 124.114 122.820 0.360 0.000 2.398 210 A HA 0.753 5.073 4.320 0.001 0.000 0.301 210 A C -1.770 175.976 177.584 0.271 0.000 1.041 210 A CA -0.714 51.475 52.037 0.253 0.000 0.711 210 A CB 1.319 20.428 19.000 0.183 0.000 1.240 210 A HN 0.512 nan 8.150 nan 0.000 0.420 211 V N 3.318 123.348 119.914 0.194 0.000 2.348 211 V HA 0.368 4.489 4.120 0.001 0.000 0.270 211 V C -0.142 176.069 176.094 0.195 0.000 1.037 211 V CA -0.261 62.140 62.300 0.169 0.000 0.872 211 V CB 0.892 32.752 31.823 0.062 0.000 1.002 211 V HN 0.616 nan 8.190 nan 0.000 0.464 212 V N 4.660 124.753 119.914 0.299 0.000 2.513 212 V HA 0.377 4.498 4.120 0.001 0.000 0.299 212 V C 0.131 176.355 176.094 0.216 0.000 1.035 212 V CA -1.073 61.353 62.300 0.210 0.000 0.889 212 V CB 1.924 33.770 31.823 0.039 0.000 0.988 212 V HN 0.881 nan 8.190 nan 0.000 0.440 213 N N 2.938 121.763 118.700 0.208 0.000 2.483 213 N HA 0.255 4.996 4.740 0.001 0.000 0.264 213 N C 1.416 176.995 175.510 0.115 0.000 1.197 213 N CA 0.627 53.790 53.050 0.188 0.000 0.927 213 N CB 1.217 39.897 38.487 0.322 0.000 1.065 213 N HN 0.846 nan 8.380 nan 0.000 0.461 214 G N 2.592 111.407 108.800 0.025 0.000 2.574 214 G HA2 -0.435 3.526 3.960 0.001 0.000 0.220 214 G HA3 -0.435 3.526 3.960 0.001 0.000 0.220 214 G C 1.368 176.204 174.900 -0.106 0.000 1.173 214 G CA 1.300 46.359 45.100 -0.068 0.000 0.772 214 G HN 0.822 nan 8.290 nan 0.000 0.585 215 N N 0.081 118.680 118.700 -0.169 0.000 2.094 215 N HA -0.206 4.535 4.740 0.001 0.000 0.191 215 N C 2.020 177.432 175.510 -0.164 0.000 1.023 215 N CA 1.870 54.774 53.050 -0.244 0.000 0.857 215 N CB -0.785 37.519 38.487 -0.306 0.000 1.013 215 N HN 0.555 nan 8.380 nan 0.000 0.426 216 Y N 0.978 121.282 120.300 0.007 0.000 2.395 216 Y HA 0.130 4.680 4.550 0.001 0.000 0.293 216 Y C 2.905 178.768 175.900 -0.062 0.000 1.123 216 Y CA 0.610 58.695 58.100 -0.026 0.000 1.227 216 Y CB -0.068 38.367 38.460 -0.041 0.000 1.012 216 Y HN 0.213 nan 8.280 nan 0.000 0.552 217 A N 0.497 123.349 122.820 0.053 0.000 1.877 217 A HA -0.165 4.156 4.320 0.001 0.000 0.216 217 A C 2.054 179.618 177.584 -0.033 0.000 1.186 217 A CA 1.532 53.517 52.037 -0.087 0.000 0.620 217 A CB -0.658 18.243 19.000 -0.165 0.000 0.822 217 A HN 0.320 nan 8.150 nan 0.000 0.443 218 I N 1.065 121.639 120.570 0.007 0.000 2.133 218 I HA -0.192 3.979 4.170 0.001 0.000 0.238 218 I C 2.854 178.997 176.117 0.043 0.000 1.074 218 I CA 2.112 63.435 61.300 0.038 0.000 1.342 218 I CB -1.643 36.399 38.000 0.071 0.000 1.053 218 I HN 0.512 nan 8.210 nan 0.000 0.404 219 S N 0.725 116.457 115.700 0.054 0.000 2.442 219 S HA -0.126 4.345 4.470 0.001 0.000 0.236 219 S C 1.896 176.535 174.600 0.066 0.000 1.007 219 S CA 1.224 59.468 58.200 0.073 0.000 0.965 219 S CB -0.771 62.493 63.200 0.108 0.000 0.773 219 S HN 0.570 nan 8.310 nan 0.000 0.504 220 S N 0.022 115.754 115.700 0.052 0.000 2.558 220 S HA 0.492 4.963 4.470 0.001 0.000 0.217 220 S C 1.564 176.164 174.600 0.000 0.000 0.975 220 S CA 0.441 58.653 58.200 0.020 0.000 0.912 220 S CB -0.211 62.987 63.200 -0.003 0.000 0.776 220 S HN 1.396 nan 8.310 nan 0.000 0.526 221 G N 0.656 109.458 108.800 0.003 0.000 2.184 221 G HA2 -0.198 3.763 3.960 0.001 0.000 0.206 221 G HA3 -0.198 3.763 3.960 0.001 0.000 0.206 221 G C 0.035 174.928 174.900 -0.011 0.000 0.995 221 G CA -0.030 45.070 45.100 -0.000 0.000 0.651 221 G HN 0.452 nan 8.290 nan 0.000 0.511 222 M N 0.562 120.139 119.600 -0.038 0.000 2.202 222 M HA 0.471 4.952 4.480 0.001 0.000 0.316 222 M C 0.386 176.679 176.300 -0.013 0.000 1.138 222 M CA 0.179 55.439 55.300 -0.066 0.000 1.151 222 M CB 0.589 33.063 32.600 -0.209 0.000 1.422 222 M HN -0.094 nan 8.290 nan 0.000 0.471 223 K N 1.646 122.063 120.400 0.028 0.000 2.259 223 K HA 0.376 4.697 4.320 0.001 0.000 0.252 223 K C 0.414 177.117 176.600 0.172 0.000 0.936 223 K CA -0.435 55.903 56.287 0.084 0.000 0.810 223 K CB 1.740 34.287 32.500 0.078 0.000 1.143 223 K HN 0.688 nan 8.250 nan 0.000 0.427 224 L N 0.851 122.176 121.223 0.169 0.000 2.191 224 L HA -0.165 4.176 4.340 0.001 0.000 0.212 224 L C 1.992 178.957 176.870 0.158 0.000 1.103 224 L CA 1.575 56.540 54.840 0.208 0.000 0.769 224 L CB -0.683 41.454 42.059 0.130 0.000 0.908 224 L HN 0.752 nan 8.230 nan 0.000 0.438 225 T N -3.942 110.682 114.554 0.117 0.000 3.163 225 T HA -0.093 4.258 4.350 0.001 0.000 0.260 225 T C 1.297 176.053 174.700 0.094 0.000 1.156 225 T CA 0.599 62.743 62.100 0.074 0.000 1.072 225 T CB -0.187 68.715 68.868 0.056 0.000 0.937 225 T HN 0.430 nan 8.240 nan 0.000 0.528 226 E N 0.994 121.305 120.200 0.185 0.000 2.478 226 E HA 0.347 4.698 4.350 0.001 0.000 0.194 226 E C 0.927 177.636 176.600 0.182 0.000 1.045 226 E CA -0.189 56.345 56.400 0.224 0.000 0.868 226 E CB 0.148 30.026 29.700 0.298 0.000 0.885 226 E HN 0.663 nan 8.360 nan 0.000 0.505 227 A N 1.083 123.869 122.820 -0.056 0.000 2.477 227 A HA 0.107 4.427 4.320 0.001 0.000 0.246 227 A C 0.950 178.400 177.584 -0.224 0.000 1.078 227 A CA -0.049 51.654 52.037 -0.558 0.000 0.770 227 A CB 0.230 18.777 19.000 -0.756 0.000 1.011 227 A HN 0.209 nan 8.150 nan 0.000 0.494 228 L N 1.149 122.271 121.223 -0.168 0.000 2.341 228 L HA 0.204 4.545 4.340 0.001 0.000 0.214 228 L C 0.202 177.085 176.870 0.020 0.000 1.115 228 L CA 0.718 55.542 54.840 -0.026 0.000 0.820 228 L CB -0.227 41.849 42.059 0.029 0.000 0.944 228 L HN 0.722 nan 8.230 nan 0.000 0.452 229 F N -0.523 119.273 119.950 -0.258 0.000 2.688 229 F HA 0.388 4.916 4.527 0.001 0.000 0.308 229 F C -1.428 174.208 175.800 -0.275 0.000 1.117 229 F CA -0.780 57.075 58.000 -0.242 0.000 0.976 229 F CB 1.304 40.142 39.000 -0.272 0.000 1.291 229 F HN -0.240 nan 8.300 nan 0.000 0.439 230 Q N 3.110 122.296 119.800 -1.024 0.000 2.377 230 Q HA 0.272 4.613 4.340 0.001 0.000 0.271 230 Q C -1.232 174.225 176.000 -0.905 0.000 1.077 230 Q CA -1.177 54.184 55.803 -0.736 0.000 0.820 230 Q CB 2.613 31.057 28.738 -0.489 0.000 1.347 230 Q HN 0.700 nan 8.270 nan 0.000 0.444 231 E N 3.818 123.733 120.200 -0.476 0.000 2.498 231 E HA -0.037 4.314 4.350 0.001 0.000 0.252 231 E C -1.491 174.888 176.600 -0.369 0.000 1.025 231 E CA -1.187 55.021 56.400 -0.321 0.000 0.938 231 E CB 0.665 30.239 29.700 -0.210 0.000 0.947 231 E HN 0.323 nan 8.360 nan 0.000 0.478 232 P HA -0.089 nan 4.420 nan 0.000 0.220 232 P C 0.622 177.778 177.300 -0.238 0.000 1.152 232 P CA 0.300 63.255 63.100 -0.242 0.000 0.812 232 P CB 0.213 31.851 31.700 -0.104 0.000 0.792 233 S N -0.844 114.766 115.700 -0.151 0.000 2.569 233 S HA 0.046 4.517 4.470 0.001 0.000 0.274 233 S C 0.265 174.701 174.600 -0.274 0.000 1.353 233 S CA -0.120 58.032 58.200 -0.079 0.000 1.023 233 S CB -0.265 62.952 63.200 0.029 0.000 0.876 233 S HN -0.007 nan 8.310 nan 0.000 0.540 234 F N 1.373 121.303 119.950 -0.033 0.000 2.724 234 F HA 0.421 4.949 4.527 0.001 0.000 0.310 234 F C 1.645 177.388 175.800 -0.095 0.000 1.107 234 F CA 0.025 57.992 58.000 -0.055 0.000 1.218 234 F CB -0.137 38.827 39.000 -0.060 0.000 1.042 234 F HN 0.690 nan 8.300 nan 0.000 0.540 235 A N -1.162 121.621 122.820 -0.061 0.000 2.119 235 A HA -0.079 4.242 4.320 0.001 0.000 0.216 235 A C 0.949 178.251 177.584 -0.470 0.000 1.152 235 A CA 1.151 53.020 52.037 -0.281 0.000 0.708 235 A CB -0.717 17.997 19.000 -0.477 0.000 0.805 235 A HN 0.442 nan 8.150 nan 0.000 0.460 236 Y N -0.646 119.609 120.300 -0.075 0.000 2.571 236 Y HA 0.279 4.830 4.550 0.001 0.000 0.275 236 Y C 0.552 176.445 175.900 -0.013 0.000 1.179 236 Y CA -0.802 57.226 58.100 -0.120 0.000 1.242 236 Y CB -0.181 38.109 38.460 -0.284 0.000 1.126 236 Y HN -0.049 nan 8.280 nan 0.000 0.524 237 V N 2.129 122.073 119.914 0.050 0.000 2.540 237 V HA -0.117 4.004 4.120 0.001 0.000 0.297 237 V C 0.536 176.589 176.094 -0.068 0.000 1.024 237 V CA -0.203 62.077 62.300 -0.033 0.000 1.105 237 V CB -0.182 31.575 31.823 -0.110 0.000 0.938 237 V HN 0.450 nan 8.190 nan 0.000 0.482 238 N N 3.323 121.993 118.700 -0.050 0.000 2.453 238 N HA 0.189 4.930 4.740 0.001 0.000 0.253 238 N C -1.039 174.310 175.510 -0.269 0.000 1.252 238 N CA -0.032 52.967 53.050 -0.085 0.000 0.917 238 N CB 0.609 39.021 38.487 -0.125 0.000 1.117 238 N HN 0.559 nan 8.380 nan 0.000 0.442 239 W N 0.018 121.137 121.300 -0.301 0.000 2.864 239 W HA 0.298 4.958 4.660 0.001 0.000 0.343 239 W C 0.041 176.257 176.519 -0.505 0.000 1.109 239 W CA -0.664 56.463 57.345 -0.365 0.000 1.192 239 W CB 0.927 30.214 29.460 -0.289 0.000 1.426 239 W HN 0.367 nan 8.180 nan 0.000 0.529 240 S N 1.335 116.746 115.700 -0.481 0.000 2.603 240 S HA 0.872 5.343 4.470 0.001 0.000 0.268 240 S C -0.312 174.056 174.600 -0.387 0.000 1.317 240 S CA -0.587 57.242 58.200 -0.618 0.000 1.012 240 S CB 1.458 63.862 63.200 -1.326 0.000 0.926 240 S HN 0.800 nan 8.310 nan 0.000 0.539 241 A N 0.880 123.545 122.820 -0.259 0.000 2.449 241 A HA 0.809 5.130 4.320 0.001 0.000 0.302 241 A C -0.361 177.154 177.584 -0.116 0.000 1.048 241 A CA -0.510 51.424 52.037 -0.172 0.000 0.708 241 A CB 1.419 20.352 19.000 -0.111 0.000 1.274 241 A HN 1.997 nan 8.150 nan 0.000 0.410 242 V N -1.093 118.767 119.914 -0.091 0.000 3.181 242 V HA 0.654 4.775 4.120 0.001 0.000 0.308 242 V C -0.539 175.546 176.094 -0.015 0.000 1.214 242 V CA -1.318 60.967 62.300 -0.024 0.000 1.053 242 V CB 1.562 33.379 31.823 -0.010 0.000 1.069 242 V HN 0.855 nan 8.190 nan 0.000 0.441 243 K N 1.010 121.426 120.400 0.026 0.000 2.401 243 K HA 0.269 4.590 4.320 0.001 0.000 0.278 243 K C 1.227 177.831 176.600 0.006 0.000 1.018 243 K CA 0.566 56.865 56.287 0.020 0.000 0.981 243 K CB 0.943 33.468 32.500 0.042 0.000 0.933 243 K HN 0.876 nan 8.250 nan 0.000 0.477 244 T N 1.807 116.356 114.554 -0.009 0.000 2.737 244 T HA -0.245 4.106 4.350 0.001 0.000 0.269 244 T C 1.802 176.494 174.700 -0.014 0.000 1.040 244 T CA 1.758 63.844 62.100 -0.023 0.000 1.142 244 T CB -0.136 68.718 68.868 -0.024 0.000 0.861 244 T HN 0.756 nan 8.240 nan 0.000 0.456 245 A N 1.543 124.367 122.820 0.007 0.000 2.131 245 A HA -0.116 4.205 4.320 0.001 0.000 0.220 245 A C 1.741 179.340 177.584 0.026 0.000 1.158 245 A CA 1.355 53.403 52.037 0.018 0.000 0.665 245 A CB -0.280 18.740 19.000 0.032 0.000 0.795 245 A HN 0.374 nan 8.150 nan 0.000 0.460 246 D N -1.324 119.094 120.400 0.029 0.000 2.369 246 D HA 0.055 4.696 4.640 0.001 0.000 0.211 246 D C 1.535 177.747 176.300 -0.146 0.000 1.077 246 D CA 0.268 54.278 54.000 0.016 0.000 0.842 246 D CB 0.261 41.176 40.800 0.191 0.000 0.947 246 D HN 0.280 nan 8.370 nan 0.000 0.509 247 K N 1.300 121.634 120.400 -0.109 0.000 2.113 247 K HA -0.136 4.185 4.320 0.001 0.000 0.208 247 K C 0.698 177.206 176.600 -0.153 0.000 1.047 247 K CA 1.319 57.526 56.287 -0.135 0.000 0.928 247 K CB 0.082 32.531 32.500 -0.085 0.000 0.716 247 K HN -0.019 nan 8.250 nan 0.000 0.446 248 D N -0.099 120.228 120.400 -0.122 0.000 2.363 248 D HA 0.021 4.662 4.640 0.001 0.000 0.214 248 D C -0.099 176.122 176.300 -0.131 0.000 1.093 248 D CA 0.151 54.088 54.000 -0.105 0.000 0.837 248 D CB 0.099 40.866 40.800 -0.055 0.000 0.948 248 D HN 0.241 nan 8.370 nan 0.000 0.507 249 S N 0.340 115.906 115.700 -0.224 0.000 2.576 249 S HA -0.032 4.439 4.470 0.001 0.000 0.272 249 S C 1.282 175.731 174.600 -0.251 0.000 1.352 249 S CA -0.272 57.785 58.200 -0.237 0.000 1.021 249 S CB 2.147 65.085 63.200 -0.436 0.000 0.887 249 S HN -0.083 nan 8.310 nan 0.000 0.542 250 Q N 1.571 121.334 119.800 -0.061 0.000 2.083 250 Q HA -0.030 4.310 4.340 0.001 0.000 0.198 250 Q C 1.952 177.994 176.000 0.069 0.000 0.969 250 Q CA 2.121 57.944 55.803 0.032 0.000 0.838 250 Q CB -0.419 28.401 28.738 0.137 0.000 0.900 250 Q HN 0.959 nan 8.270 nan 0.000 0.436 251 W N -0.005 121.359 121.300 0.107 0.000 2.342 251 W HA -0.160 4.501 4.660 0.001 0.000 0.297 251 W C 1.259 177.729 176.519 -0.082 0.000 1.213 251 W CA 0.727 58.061 57.345 -0.019 0.000 1.251 251 W CB -0.959 28.453 29.460 -0.080 0.000 1.136 251 W HN 0.278 nan 8.180 nan 0.000 0.526 252 L N 2.326 122.971 121.223 -0.963 0.000 2.093 252 L HA -0.087 4.254 4.340 0.001 0.000 0.208 252 L C 2.768 179.476 176.870 -0.270 0.000 1.085 252 L CA 2.350 56.678 54.840 -0.853 0.000 0.755 252 L CB -1.011 40.371 42.059 -1.130 0.000 0.904 252 L HN -0.007 nan 8.230 nan 0.000 0.435 253 K N -0.947 119.331 120.400 -0.202 0.000 2.148 253 K HA -0.168 4.153 4.320 0.001 0.000 0.204 253 K C 1.495 178.089 176.600 -0.010 0.000 1.050 253 K CA 1.579 57.823 56.287 -0.070 0.000 0.942 253 K CB -0.083 32.391 32.500 -0.042 0.000 0.724 253 K HN 0.382 nan 8.250 nan 0.000 0.446 254 D N 0.178 120.596 120.400 0.030 0.000 2.194 254 D HA -0.089 4.552 4.640 0.001 0.000 0.204 254 D C 1.913 178.245 176.300 0.052 0.000 0.964 254 D CA 0.758 54.807 54.000 0.081 0.000 0.846 254 D CB 0.177 41.102 40.800 0.207 0.000 0.962 254 D HN 0.043 nan 8.370 nan 0.000 0.490 255 V N 1.307 121.264 119.914 0.071 0.000 2.358 255 V HA -0.205 3.916 4.120 0.001 0.000 0.246 255 V C 2.824 178.937 176.094 0.032 0.000 1.047 255 V CA 2.119 64.528 62.300 0.181 0.000 1.035 255 V CB -0.810 31.228 31.823 0.359 0.000 0.658 255 V HN 0.344 nan 8.190 nan 0.000 0.452 256 T N -1.250 113.243 114.554 -0.100 0.000 2.867 256 T HA -0.190 4.161 4.350 0.001 0.000 0.268 256 T C 1.630 176.163 174.700 -0.278 0.000 1.057 256 T CA 1.644 63.466 62.100 -0.464 0.000 1.136 256 T CB -0.325 68.452 68.868 -0.153 0.000 0.874 256 T HN 0.624 nan 8.240 nan 0.000 0.466 257 E N 1.394 121.527 120.200 -0.111 0.000 2.077 257 E HA -0.003 4.347 4.350 0.001 0.000 0.193 257 E C 2.665 179.212 176.600 -0.088 0.000 0.989 257 E CA 1.048 57.409 56.400 -0.064 0.000 0.800 257 E CB -0.392 29.299 29.700 -0.015 0.000 0.746 257 E HN 0.714 nan 8.360 nan 0.000 0.452 258 A N 0.646 123.399 122.820 -0.111 0.000 1.972 258 A HA -0.170 4.151 4.320 0.001 0.000 0.219 258 A C 1.590 178.918 177.584 -0.428 0.000 1.169 258 A CA 1.139 53.062 52.037 -0.190 0.000 0.635 258 A CB -0.601 18.296 19.000 -0.173 0.000 0.810 258 A HN 0.271 nan 8.150 nan 0.000 0.446 259 Y N -0.265 119.696 120.300 -0.566 0.000 2.490 259 Y HA 0.104 4.654 4.550 0.001 0.000 0.281 259 Y C 1.501 177.269 175.900 -0.220 0.000 1.174 259 Y CA 0.626 58.211 58.100 -0.858 0.000 1.295 259 Y CB 0.329 38.222 38.460 -0.944 0.000 1.062 259 Y HN 0.366 nan 8.280 nan 0.000 0.522 260 N N -1.101 117.620 118.700 0.035 0.000 2.143 260 N HA 0.045 4.786 4.740 0.001 0.000 0.229 260 N C 0.102 175.621 175.510 0.015 0.000 1.294 260 N CA 0.239 53.388 53.050 0.165 0.000 0.883 260 N CB 0.589 39.156 38.487 0.134 0.000 1.148 260 N HN 0.107 nan 8.380 nan 0.000 0.511 261 S N 0.126 115.842 115.700 0.026 0.000 2.614 261 S HA 0.182 4.653 4.470 0.001 0.000 0.265 261 S C 0.904 175.479 174.600 -0.041 0.000 1.303 261 S CA -0.245 57.950 58.200 -0.008 0.000 1.000 261 S CB 1.508 64.714 63.200 0.010 0.000 0.935 261 S HN -0.043 nan 8.310 nan 0.000 0.551 262 D N 1.340 121.701 120.400 -0.066 0.000 2.144 262 D HA -0.072 4.568 4.640 0.001 0.000 0.199 262 D C 2.207 178.476 176.300 -0.053 0.000 0.984 262 D CA 1.662 55.605 54.000 -0.096 0.000 0.834 262 D CB -0.772 39.983 40.800 -0.075 0.000 0.955 262 D HN 0.709 nan 8.370 nan 0.000 0.465 263 A N 0.753 123.573 122.820 -0.001 0.000 1.877 263 A HA -0.195 4.126 4.320 0.001 0.000 0.216 263 A C 2.078 179.721 177.584 0.099 0.000 1.186 263 A CA 1.031 53.087 52.037 0.032 0.000 0.620 263 A CB -0.966 18.052 19.000 0.031 0.000 0.822 263 A HN 0.221 nan 8.150 nan 0.000 0.443 264 F N 0.742 120.680 119.950 -0.020 0.000 2.146 264 F HA -0.099 4.429 4.527 0.001 0.000 0.298 264 F C 2.124 178.000 175.800 0.127 0.000 1.096 264 F CA 1.943 59.988 58.000 0.075 0.000 1.275 264 F CB -0.200 38.825 39.000 0.042 0.000 1.008 264 F HN 0.142 nan 8.300 nan 0.000 0.480 265 K N 0.083 120.399 120.400 -0.141 0.000 2.026 265 K HA -0.129 4.191 4.320 0.001 0.000 0.208 265 K C 2.326 178.845 176.600 -0.135 0.000 1.048 265 K CA 1.299 57.368 56.287 -0.365 0.000 0.929 265 K CB -0.626 31.523 32.500 -0.585 0.000 0.713 265 K HN 0.310 nan 8.250 nan 0.000 0.439 266 A N 0.944 123.715 122.820 -0.083 0.000 1.908 266 A HA -0.223 4.098 4.320 0.001 0.000 0.218 266 A C 2.103 179.687 177.584 0.001 0.000 1.181 266 A CA 1.490 53.500 52.037 -0.045 0.000 0.627 266 A CB -0.765 18.209 19.000 -0.043 0.000 0.818 266 A HN 0.465 nan 8.150 nan 0.000 0.445 267 Y N 0.598 120.825 120.300 -0.122 0.000 2.114 267 Y HA -0.056 4.495 4.550 0.002 0.000 0.284 267 Y C 2.641 178.464 175.900 -0.128 0.000 1.143 267 Y CA 1.387 59.412 58.100 -0.126 0.000 1.135 267 Y CB -0.797 37.586 38.460 -0.128 0.000 0.980 267 Y HN 0.289 nan 8.280 nan 0.000 0.499 268 A N 0.218 122.838 122.820 -0.334 0.000 1.883 268 A HA -0.294 4.027 4.320 0.001 0.000 0.217 268 A C 2.329 179.848 177.584 -0.107 0.000 1.186 268 A CA 2.016 53.908 52.037 -0.242 0.000 0.624 268 A CB -1.527 17.424 19.000 -0.081 0.000 0.822 268 A HN 0.763 nan 8.150 nan 0.000 0.444 269 H N 0.983 119.988 119.070 -0.108 0.000 2.353 269 H HA -0.165 4.392 4.556 0.001 0.000 0.298 269 H C 1.960 177.210 175.328 -0.130 0.000 1.103 269 H CA 2.155 58.165 56.048 -0.064 0.000 1.293 269 H CB -0.021 29.712 29.762 -0.048 0.000 1.372 269 H HN 0.718 nan 8.280 nan 0.000 0.501 270 K N -0.189 120.221 120.400 0.016 0.000 2.262 270 K HA 0.016 4.337 4.320 0.001 0.000 0.200 270 K C 2.341 178.778 176.600 -0.271 0.000 1.049 270 K CA 0.486 56.732 56.287 -0.069 0.000 0.979 270 K CB 0.294 32.753 32.500 -0.068 0.000 0.773 270 K HN 0.039 nan 8.250 nan 0.000 0.474 271 R N -0.194 119.992 120.500 -0.523 0.000 2.282 271 R HA 0.159 4.500 4.340 0.001 0.000 0.195 271 R C -0.425 175.188 176.300 -1.146 0.000 0.909 271 R CA 0.091 55.688 56.100 -0.839 0.000 1.039 271 R CB 0.490 30.090 30.300 -1.166 0.000 1.015 271 R HN 0.133 nan 8.270 nan 0.000 0.513 272 F N 1.225 120.867 119.950 -0.513 0.000 2.597 272 F HA 0.322 4.850 4.527 0.001 0.000 0.336 272 F C -0.368 175.169 175.800 -0.438 0.000 1.432 272 F CA -0.842 56.728 58.000 -0.717 0.000 1.120 272 F CB 0.601 38.992 39.000 -1.015 0.000 1.253 272 F HN -0.097 nan 8.300 nan 0.000 0.546 273 E N 0.377 120.479 120.200 -0.164 0.000 2.384 273 E HA 0.388 4.738 4.350 0.001 0.000 0.266 273 E C 1.291 177.933 176.600 0.070 0.000 1.012 273 E CA 0.999 57.354 56.400 -0.075 0.000 0.901 273 E CB 0.666 30.317 29.700 -0.082 0.000 0.967 273 E HN 0.726 nan 8.360 nan 0.000 0.435 274 G N 3.279 112.131 108.800 0.087 0.000 2.195 274 G HA2 -0.307 3.654 3.960 0.001 0.000 0.246 274 G HA3 -0.307 3.654 3.960 0.001 0.000 0.246 274 G C -0.184 174.855 174.900 0.231 0.000 0.984 274 G CA 0.133 45.315 45.100 0.136 0.000 0.633 274 G HN 0.609 nan 8.290 nan 0.000 0.525 275 Y N 1.158 121.467 120.300 0.014 0.000 2.301 275 Y HA 0.448 4.999 4.550 0.001 0.000 0.328 275 Y C 1.241 177.149 175.900 0.014 0.000 1.242 275 Y CA -0.537 57.569 58.100 0.010 0.000 1.323 275 Y CB 0.686 39.163 38.460 0.028 0.000 1.266 275 Y HN -0.060 nan 8.280 nan 0.000 0.527 276 K N 1.703 122.152 120.400 0.082 0.000 2.322 276 K HA 0.222 4.543 4.320 0.001 0.000 0.283 276 K C -0.407 176.254 176.600 0.101 0.000 1.042 276 K CA -0.329 56.038 56.287 0.133 0.000 0.958 276 K CB 0.897 33.399 32.500 0.003 0.000 0.984 276 K HN 0.534 nan 8.250 nan 0.000 0.473 277 S N 3.176 118.932 115.700 0.093 0.000 2.652 277 S HA 0.302 4.773 4.470 0.001 0.000 0.270 277 S C -2.330 172.056 174.600 -0.356 0.000 1.243 277 S CA -1.317 56.776 58.200 -0.179 0.000 0.999 277 S CB 0.902 64.102 63.200 -0.000 0.000 0.973 277 S HN 0.382 nan 8.310 nan 0.000 0.544 278 P HA 0.151 nan 4.420 nan 0.000 0.268 278 P C 0.078 177.120 177.300 -0.431 0.000 1.204 278 P CA -0.009 62.657 63.100 -0.724 0.000 0.768 278 P CB 0.446 31.478 31.700 -1.113 0.000 0.842 279 A N 4.465 127.112 122.820 -0.289 0.000 1.948 279 A HA -0.230 4.091 4.320 0.001 0.000 0.220 279 A C 2.115 179.662 177.584 -0.061 0.000 1.177 279 A CA 2.224 54.162 52.037 -0.165 0.000 0.636 279 A CB -1.583 17.342 19.000 -0.124 0.000 0.815 279 A HN 0.555 nan 8.150 nan 0.000 0.449 280 A N -1.213 121.585 122.820 -0.036 0.000 1.978 280 A HA -0.032 4.289 4.320 0.001 0.000 0.220 280 A C 1.012 178.757 177.584 0.269 0.000 1.170 280 A CA 0.873 52.976 52.037 0.110 0.000 0.636 280 A CB -0.593 18.494 19.000 0.145 0.000 0.810 280 A HN 0.629 nan 8.150 nan 0.000 0.448 281 W N 0.000 121.297 121.300 -0.004 0.000 2.388 281 W HA 0.000 4.661 4.660 0.001 0.000 0.303 281 W CA 0.000 57.352 57.345 0.012 0.000 1.226 281 W CB 0.000 29.481 29.460 0.035 0.000 1.126 281 W HN 0.000 nan 8.180 nan 0.000 0.535