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 1dx5_1_M DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLIENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.054 0.000 1.063 16 I CA 0.000 61.337 61.300 0.061 0.000 1.566 16 I CB 0.000 38.017 38.000 0.029 0.000 1.214 17 V N 6.004 125.954 119.914 0.061 0.000 2.439 17 V HA 0.445 4.565 4.120 -0.000 0.000 0.282 17 V C 0.896 177.021 176.094 0.052 0.000 1.039 17 V CA -0.268 62.060 62.300 0.047 0.000 0.913 17 V CB 1.262 33.109 31.823 0.040 0.000 0.983 17 V HN 0.855 nan 8.190 nan 0.000 0.460 18 E N 1.462 121.684 120.200 0.037 0.000 2.791 18 E HA -0.177 4.173 4.350 -0.000 0.000 0.271 18 E C 0.594 177.220 176.600 0.044 0.000 1.044 18 E CA 1.012 57.434 56.400 0.037 0.000 0.814 18 E CB -1.236 28.490 29.700 0.044 0.000 1.400 18 E HN 1.002 nan 8.360 nan 0.000 0.423 19 G N -0.042 108.780 108.800 0.037 0.000 2.606 19 G HA2 0.693 4.653 3.960 -0.000 0.000 0.262 19 G HA3 0.693 4.653 3.960 -0.000 0.000 0.262 19 G C 0.009 174.918 174.900 0.015 0.000 1.394 19 G CA 0.409 45.527 45.100 0.030 0.000 1.044 19 G HN 0.382 nan 8.290 nan 0.000 0.553 20 S N -1.464 114.238 115.700 0.003 0.000 2.638 20 S HA 0.459 4.928 4.470 -0.000 0.000 0.274 20 S C -1.730 172.862 174.600 -0.013 0.000 1.157 20 S CA -0.873 57.328 58.200 0.001 0.000 0.826 20 S CB 1.829 65.034 63.200 0.008 0.000 1.139 20 S HN 0.347 nan 8.310 nan 0.000 0.474 21 D N 1.788 122.186 120.400 -0.003 0.000 2.450 21 D HA 0.491 5.131 4.640 -0.000 0.000 0.247 21 D C 0.542 176.852 176.300 0.015 0.000 1.162 21 D CA 0.539 54.539 54.000 -0.001 0.000 0.879 21 D CB 0.755 41.577 40.800 0.035 0.000 1.163 21 D HN 0.860 nan 8.370 nan 0.000 0.472 22 A N 3.216 126.037 122.820 0.001 0.000 2.386 22 A HA 0.198 4.518 4.320 -0.000 0.000 0.248 22 A C 0.536 178.202 177.584 0.137 0.000 1.082 22 A CA -0.374 51.672 52.037 0.015 0.000 0.789 22 A CB 0.340 19.304 19.000 -0.061 0.000 1.025 22 A HN 0.545 nan 8.150 nan 0.000 0.490 23 E N 0.775 120.991 120.200 0.027 0.000 2.349 23 E HA 0.259 4.608 4.350 -0.000 0.000 0.262 23 E C -0.279 176.263 176.600 -0.098 0.000 1.088 23 E CA -0.734 55.652 56.400 -0.022 0.000 0.899 23 E CB 0.675 30.346 29.700 -0.048 0.000 1.044 23 E HN 0.473 nan 8.360 nan 0.000 0.420 24 I N 1.968 122.402 120.570 -0.227 0.000 2.741 24 I HA -0.064 4.106 4.170 -0.000 0.000 0.288 24 I C 1.490 177.550 176.117 -0.094 0.000 1.192 24 I CA 1.166 62.323 61.300 -0.238 0.000 1.426 24 I CB -0.556 37.333 38.000 -0.186 0.000 1.367 24 I HN 0.944 nan 8.210 nan 0.000 0.563 25 G N 5.546 114.319 108.800 -0.045 0.000 2.155 25 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 25 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 25 G C 0.987 175.724 174.900 -0.271 0.000 0.983 25 G CA 0.632 45.654 45.100 -0.131 0.000 0.676 25 G HN 0.636 nan 8.290 nan 0.000 0.528 26 M N 0.071 119.515 119.600 -0.260 0.000 2.319 26 M HA 0.151 4.631 4.480 -0.000 0.000 0.265 26 M C 0.669 176.603 176.300 -0.609 0.000 1.068 26 M CA 1.889 56.984 55.300 -0.341 0.000 1.118 26 M CB 0.222 32.690 32.600 -0.220 0.000 1.395 26 M HN 0.205 nan 8.290 nan 0.000 0.435 27 S N 0.431 115.726 115.700 -0.675 0.000 2.204 27 S HA 0.300 4.769 4.470 -0.000 0.000 0.147 27 S C -2.244 171.716 174.600 -1.067 0.000 1.711 27 S CA -0.968 56.571 58.200 -1.103 0.000 1.274 27 S CB 0.957 63.807 63.200 -0.584 0.000 1.257 27 S HN 0.179 nan 8.310 nan 0.000 0.404 28 P HA -0.047 nan 4.420 nan 0.000 0.228 28 P C 0.696 177.820 177.300 -0.294 0.000 1.151 28 P CA 0.682 63.456 63.100 -0.542 0.000 0.770 28 P CB -0.180 31.268 31.700 -0.420 0.000 0.786 29 W N -1.384 119.903 121.300 -0.020 0.000 3.077 29 W HA 0.296 4.956 4.660 -0.001 0.000 0.266 29 W C 0.578 177.126 176.519 0.049 0.000 1.300 29 W CA -0.385 56.961 57.345 0.002 0.000 1.586 29 W CB -1.537 27.915 29.460 -0.013 0.000 1.103 29 W HN -0.173 nan 8.180 nan 0.000 0.652 30 Q N 2.371 122.212 119.800 0.069 0.000 2.255 30 Q HA 0.249 4.588 4.340 -0.000 0.000 0.280 30 Q C -0.712 175.437 176.000 0.247 0.000 1.068 30 Q CA 0.328 56.217 55.803 0.142 0.000 0.911 30 Q CB 0.727 29.436 28.738 -0.050 0.000 1.157 30 Q HN 0.116 nan 8.270 nan 0.000 0.380 31 V N 5.790 125.886 119.914 0.304 0.000 2.715 31 V HA 0.457 4.577 4.120 -0.000 0.000 0.310 31 V C -0.270 176.058 176.094 0.391 0.000 1.054 31 V CA -0.878 61.603 62.300 0.302 0.000 0.928 31 V CB 1.898 33.858 31.823 0.228 0.000 1.007 31 V HN 0.934 nan 8.190 nan 0.000 0.437 32 M N 5.018 124.774 119.600 0.260 0.000 2.114 32 M HA 0.532 5.012 4.480 -0.000 0.000 0.332 32 M C -1.549 174.821 176.300 0.116 0.000 1.014 32 M CA -0.556 54.826 55.300 0.138 0.000 0.956 32 M CB 0.955 33.369 32.600 -0.309 0.000 1.551 32 M HN 0.525 nan 8.290 nan 0.000 0.427 33 L N 5.671 126.982 121.223 0.147 0.000 2.278 33 L HA 0.370 4.710 4.340 -0.000 0.000 0.287 33 L C -1.060 175.901 176.870 0.152 0.000 1.072 33 L CA -0.220 54.695 54.840 0.125 0.000 0.819 33 L CB 0.503 42.618 42.059 0.093 0.000 1.176 33 L HN 0.638 nan 8.230 nan 0.000 0.435 34 F N 4.455 124.380 119.950 -0.041 0.000 2.426 34 F HA 0.450 4.976 4.527 -0.000 0.000 0.348 34 F C 0.586 176.356 175.800 -0.050 0.000 1.124 34 F CA -0.542 57.421 58.000 -0.062 0.000 1.008 34 F CB 1.100 40.046 39.000 -0.089 0.000 1.139 34 F HN 0.426 nan 8.300 nan 0.000 0.452 35 R N 1.980 122.189 120.500 -0.485 0.000 2.745 35 R HA 0.235 4.575 4.340 -0.000 0.000 0.251 35 R C -0.005 176.036 176.300 -0.432 0.000 1.257 35 R CA -0.348 55.534 56.100 -0.363 0.000 1.102 35 R CB 0.639 30.749 30.300 -0.318 0.000 1.151 35 R HN 0.637 nan 8.270 nan 0.000 0.571 36 S N 2.021 117.648 115.700 -0.121 0.000 2.946 36 S HA 0.038 4.507 4.470 -0.000 0.000 0.349 36 S C -1.821 172.716 174.600 -0.106 0.000 1.189 36 S CA -1.296 56.845 58.200 -0.098 0.000 1.285 36 S CB -0.151 63.010 63.200 -0.065 0.000 1.010 36 S HN 0.324 nan 8.310 nan 0.000 0.538 37 P HA 0.141 nan 4.420 nan 0.000 0.274 37 P C -0.800 176.375 177.300 -0.208 0.000 1.256 37 P CA -0.518 62.509 63.100 -0.121 0.000 0.795 37 P CB 0.451 32.093 31.700 -0.097 0.000 1.038 38 Q N 1.490 121.180 119.800 -0.184 0.000 2.325 38 Q HA 0.106 4.446 4.340 -0.000 0.000 0.256 38 Q C 0.394 176.118 176.000 -0.460 0.000 1.142 38 Q CA 0.693 56.316 55.803 -0.299 0.000 0.902 38 Q CB 0.078 28.834 28.738 0.029 0.000 1.350 38 Q HN 0.575 nan 8.270 nan 0.000 0.449 39 E N 0.817 120.439 120.200 -0.962 0.000 2.416 39 E HA 0.342 4.692 4.350 -0.000 0.000 0.280 39 E C -1.215 174.995 176.600 -0.650 0.000 1.055 39 E CA -1.055 54.989 56.400 -0.594 0.000 0.825 39 E CB 0.792 30.334 29.700 -0.265 0.000 1.312 39 E HN 0.223 nan 8.360 nan 0.000 0.452 40 L N 1.840 122.963 121.223 -0.166 0.000 2.499 40 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 40 L C 0.059 176.900 176.870 -0.047 0.000 1.195 40 L CA 0.038 54.875 54.840 -0.005 0.000 0.882 40 L CB 0.880 42.985 42.059 0.077 0.000 1.133 40 L HN 0.829 nan 8.230 nan 0.000 0.483 41 L N 4.802 126.015 121.223 -0.018 0.000 2.347 41 L HA 0.410 4.750 4.340 -0.000 0.000 0.196 41 L C 0.202 177.101 176.870 0.048 0.000 1.072 41 L CA 0.880 55.713 54.840 -0.012 0.000 0.817 41 L CB 0.477 42.518 42.059 -0.030 0.000 1.029 41 L HN 0.784 nan 8.230 nan 0.000 0.478 42 c N -2.204 116.449 118.600 0.089 0.000 3.216 42 c HA 0.641 5.211 4.570 -0.000 0.000 0.346 42 c C 0.291 174.497 174.090 0.193 0.000 1.384 42 c CA -0.765 55.638 56.329 0.124 0.000 1.208 42 c CB 0.774 43.317 42.510 0.054 0.000 1.483 42 c HN 0.538 nan 8.230 nan 0.000 0.453 43 G N 0.007 108.940 108.800 0.223 0.000 2.531 43 G HA2 0.906 4.866 3.960 -0.000 0.000 0.313 43 G HA3 0.906 4.866 3.960 -0.000 0.000 0.313 43 G C -0.603 174.429 174.900 0.218 0.000 1.238 43 G CA 0.429 45.701 45.100 0.286 0.000 0.994 43 G HN 1.717 nan 8.290 nan 0.000 0.493 44 A N -1.047 121.917 122.820 0.240 0.000 2.467 44 A HA 0.844 5.163 4.320 -0.000 0.000 0.301 44 A C -0.462 177.265 177.584 0.238 0.000 1.126 44 A CA 0.179 52.344 52.037 0.213 0.000 0.632 44 A CB 0.942 20.055 19.000 0.189 0.000 1.331 44 A HN 2.097 nan 8.150 nan 0.000 0.482 45 S N -0.307 115.532 115.700 0.232 0.000 2.549 45 S HA 0.709 5.178 4.470 -0.000 0.000 0.280 45 S C -1.066 173.675 174.600 0.236 0.000 1.109 45 S CA -0.648 57.704 58.200 0.253 0.000 0.905 45 S CB 1.540 64.881 63.200 0.234 0.000 1.081 45 S HN 1.159 nan 8.310 nan 0.000 0.477 46 L N 3.712 125.085 121.223 0.251 0.000 2.260 46 L HA 0.454 4.793 4.340 -0.000 0.000 0.289 46 L C 0.475 177.453 176.870 0.180 0.000 1.057 46 L CA -0.572 54.398 54.840 0.217 0.000 0.811 46 L CB 0.781 42.960 42.059 0.201 0.000 1.184 46 L HN 0.979 nan 8.230 nan 0.000 0.429 47 I N 1.164 121.846 120.570 0.186 0.000 4.018 47 I HA 0.236 4.406 4.170 -0.000 0.000 0.337 47 I C 0.468 176.672 176.117 0.145 0.000 1.327 47 I CA -0.090 61.292 61.300 0.136 0.000 1.100 47 I CB 0.499 38.582 38.000 0.138 0.000 1.025 47 I HN 0.538 nan 8.210 nan 0.000 0.396 48 S N 0.618 116.447 115.700 0.216 0.000 2.656 48 S HA 0.131 4.601 4.470 -0.000 0.000 0.265 48 S C -0.157 174.643 174.600 0.334 0.000 1.132 48 S CA -0.030 58.329 58.200 0.266 0.000 0.819 48 S CB 0.854 64.228 63.200 0.289 0.000 1.119 48 S HN 0.283 nan 8.310 nan 0.000 0.476 49 D N -0.039 120.568 120.400 0.345 0.000 2.371 49 D HA 0.032 4.671 4.640 -0.000 0.000 0.221 49 D C 1.027 177.404 176.300 0.129 0.000 0.986 49 D CA 0.507 54.655 54.000 0.247 0.000 0.899 49 D CB -0.160 40.600 40.800 -0.067 0.000 0.902 49 D HN 0.551 nan 8.370 nan 0.000 0.530 50 R N -1.905 118.677 120.500 0.136 0.000 2.539 50 R HA 0.200 4.540 4.340 -0.000 0.000 0.342 50 R C -0.979 175.157 176.300 -0.273 0.000 0.941 50 R CA -0.427 55.638 56.100 -0.059 0.000 1.146 50 R CB 0.693 30.930 30.300 -0.105 0.000 1.541 50 R HN -0.019 nan 8.270 nan 0.000 0.525 51 W N 0.048 121.403 121.300 0.092 0.000 2.785 51 W HA 0.528 5.188 4.660 -0.001 0.000 0.333 51 W C -0.768 175.814 176.519 0.106 0.000 1.062 51 W CA -0.645 56.752 57.345 0.087 0.000 1.233 51 W CB 1.898 31.392 29.460 0.058 0.000 1.413 51 W HN -0.366 nan 8.180 nan 0.000 0.489 52 V N 4.412 124.524 119.914 0.330 0.000 2.656 52 V HA 0.462 4.582 4.120 -0.000 0.000 0.307 52 V C -1.072 175.194 176.094 0.287 0.000 1.051 52 V CA -1.044 61.411 62.300 0.258 0.000 0.893 52 V CB 1.760 33.690 31.823 0.178 0.000 0.999 52 V HN 0.338 nan 8.190 nan 0.000 0.426 53 L N 4.029 125.406 121.223 0.255 0.000 2.317 53 L HA 0.896 5.235 4.340 -0.000 0.000 0.281 53 L C -0.017 176.984 176.870 0.219 0.000 1.024 53 L CA 0.884 55.876 54.840 0.254 0.000 0.810 53 L CB 1.903 44.106 42.059 0.240 0.000 1.240 53 L HN 0.865 nan 8.230 nan 0.000 0.427 54 T N 2.578 117.255 114.554 0.204 0.000 2.645 54 T HA 0.822 5.171 4.350 -0.000 0.000 0.300 54 T C -1.470 173.297 174.700 0.111 0.000 1.210 54 T CA -0.028 62.161 62.100 0.149 0.000 1.034 54 T CB 1.192 70.126 68.868 0.110 0.000 1.537 54 T HN 0.832 nan 8.240 nan 0.000 0.492 55 A N 0.530 123.367 122.820 0.028 0.000 2.301 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.312 55 A C 1.384 178.866 177.584 -0.170 0.000 1.182 55 A CA 0.217 52.230 52.037 -0.040 0.000 0.826 55 A CB 0.495 19.452 19.000 -0.072 0.000 1.134 55 A HN 1.153 nan 8.150 nan 0.000 0.501 56 A N 1.281 123.955 122.820 -0.243 0.000 1.972 56 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 56 A C 1.800 179.123 177.584 -0.435 0.000 1.169 56 A CA 1.805 53.554 52.037 -0.480 0.000 0.635 56 A CB -0.993 17.373 19.000 -1.056 0.000 0.810 56 A HN 1.098 nan 8.150 nan 0.000 0.446 57 H N -1.817 117.121 119.070 -0.219 0.000 2.521 57 H HA -0.071 4.484 4.556 -0.001 0.000 0.286 57 H C 1.798 177.145 175.328 0.032 0.000 1.034 57 H CA 1.367 57.444 56.048 0.050 0.000 1.278 57 H CB -0.685 29.188 29.762 0.185 0.000 1.386 57 H HN 0.418 nan 8.280 nan 0.000 0.567 58 c N 1.196 119.513 118.600 -0.471 0.000 2.446 58 c HA 0.180 4.750 4.570 -0.000 0.000 0.279 58 c C 1.563 175.590 174.090 -0.104 0.000 1.366 58 c CA -0.083 56.083 56.329 -0.272 0.000 1.763 58 c CB -0.650 41.708 42.510 -0.254 0.000 1.929 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N 0.592 121.754 121.223 -0.101 0.000 2.358 59 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 59 L C 0.131 176.975 176.870 -0.045 0.000 1.032 59 L CA -0.568 54.235 54.840 -0.062 0.000 0.805 59 L CB 0.874 42.898 42.059 -0.058 0.000 1.253 59 L HN 0.211 nan 8.230 nan 0.000 0.452 60 I N -2.580 117.960 120.570 -0.051 0.000 3.076 60 I HA 0.344 4.513 4.170 -0.000 0.000 0.313 60 I C 1.014 177.098 176.117 -0.054 0.000 1.053 60 I CA -0.763 60.504 61.300 -0.056 0.000 1.048 60 I CB 0.964 38.931 38.000 -0.055 0.000 1.264 60 I HN 0.581 nan 8.210 nan 0.000 0.498 61 E N 1.605 121.767 120.200 -0.063 0.000 2.114 61 E HA -0.233 4.116 4.350 -0.000 0.000 0.199 61 E C 1.143 177.717 176.600 -0.043 0.000 1.008 61 E CA 1.743 58.108 56.400 -0.060 0.000 0.810 61 E CB -0.853 28.802 29.700 -0.074 0.000 0.739 61 E HN 0.682 nan 8.360 nan 0.000 0.456 62 N N 1.130 119.805 118.700 -0.042 0.000 2.467 62 N HA -0.053 4.686 4.740 -0.000 0.000 0.184 62 N C 0.678 176.170 175.510 -0.032 0.000 1.106 62 N CA 0.512 53.542 53.050 -0.034 0.000 0.892 62 N CB 0.100 38.567 38.487 -0.033 0.000 0.969 62 N HN 0.185 nan 8.380 nan 0.000 0.454 63 D N 0.371 120.749 120.400 -0.036 0.000 2.348 63 D HA 0.141 4.780 4.640 -0.000 0.000 0.211 63 D C 0.644 176.921 176.300 -0.039 0.000 0.998 63 D CA 0.391 54.366 54.000 -0.042 0.000 0.873 63 D CB 0.806 41.576 40.800 -0.050 0.000 0.925 63 D HN 0.234 nan 8.370 nan 0.000 0.524 64 L N -0.211 120.999 121.223 -0.021 0.000 2.283 64 L HA 0.524 4.863 4.340 -0.000 0.000 0.259 64 L C -0.577 176.314 176.870 0.035 0.000 1.027 64 L CA -0.952 53.890 54.840 0.004 0.000 0.828 64 L CB 2.245 44.306 42.059 0.004 0.000 1.380 64 L HN -0.332 nan 8.230 nan 0.000 0.425 65 L N 1.181 122.456 121.223 0.087 0.000 2.386 65 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 65 L C -0.970 175.955 176.870 0.092 0.000 0.993 65 L CA -0.898 53.996 54.840 0.090 0.000 0.819 65 L CB 2.499 44.634 42.059 0.127 0.000 1.294 65 L HN 0.218 nan 8.230 nan 0.000 0.414 66 V N 3.431 123.380 119.914 0.059 0.000 2.350 66 V HA 0.404 4.523 4.120 -0.000 0.000 0.276 66 V C -0.056 176.068 176.094 0.050 0.000 1.028 66 V CA -0.521 61.818 62.300 0.065 0.000 0.860 66 V CB 1.217 33.075 31.823 0.059 0.000 0.990 66 V HN 0.664 nan 8.190 nan 0.000 0.453 67 R N 5.805 126.330 120.500 0.040 0.000 2.288 67 R HA 0.659 4.999 4.340 -0.000 0.000 0.326 67 R C -0.918 175.415 176.300 0.055 0.000 0.959 67 R CA -0.356 55.747 56.100 0.006 0.000 0.834 67 R CB 1.436 31.673 30.300 -0.105 0.000 1.157 67 R HN 0.605 nan 8.270 nan 0.000 0.470 68 I N 0.504 121.120 120.570 0.078 0.000 2.607 68 I HA 0.424 4.594 4.170 -0.000 0.000 0.305 68 I C 1.122 177.304 176.117 0.109 0.000 0.995 68 I CA -0.611 60.761 61.300 0.119 0.000 1.148 68 I CB 1.934 40.014 38.000 0.132 0.000 1.323 68 I HN 0.855 nan 8.210 nan 0.000 0.461 69 G N 3.003 111.884 108.800 0.135 0.000 2.143 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 69 G C 0.102 175.054 174.900 0.087 0.000 0.991 69 G CA -0.250 44.928 45.100 0.131 0.000 0.689 69 G HN 0.618 nan 8.290 nan 0.000 0.522 70 K N -1.183 119.312 120.400 0.158 0.000 2.126 70 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 70 K C 0.773 177.596 176.600 0.371 0.000 1.007 70 K CA -0.258 56.138 56.287 0.182 0.000 0.928 70 K CB 1.154 33.696 32.500 0.071 0.000 1.013 70 K HN 0.340 nan 8.250 nan 0.000 0.473 71 H N -0.175 119.012 119.070 0.195 0.000 2.074 71 H HA 0.108 4.663 4.556 -0.001 0.000 0.198 71 H C 0.109 175.639 175.328 0.336 0.000 0.938 71 H CA 0.307 56.478 56.048 0.206 0.000 1.125 71 H CB 0.138 29.923 29.762 0.039 0.000 1.195 71 H HN 0.485 nan 8.280 nan 0.000 0.430 72 S N 0.839 116.609 115.700 0.116 0.000 2.562 72 S HA 0.037 4.507 4.470 -0.000 0.000 0.281 72 S C 1.477 176.090 174.600 0.023 0.000 1.333 72 S CA -0.133 58.096 58.200 0.047 0.000 1.052 72 S CB 0.681 63.902 63.200 0.035 0.000 0.884 72 S HN 0.553 nan 8.310 nan 0.000 0.506 73 R N 1.854 122.367 120.500 0.022 0.000 2.090 73 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 73 R C 1.949 178.123 176.300 -0.210 0.000 1.110 73 R CA 2.014 57.977 56.100 -0.228 0.000 0.973 73 R CB -0.637 29.692 30.300 0.047 0.000 0.869 73 R HN 0.888 nan 8.270 nan 0.000 0.440 74 T N -2.347 112.157 114.554 -0.082 0.000 3.033 74 T HA 0.124 4.474 4.350 -0.000 0.000 0.248 74 T C 1.127 175.793 174.700 -0.058 0.000 1.040 74 T CA -0.324 61.742 62.100 -0.055 0.000 1.133 74 T CB -0.047 68.818 68.868 -0.005 0.000 0.895 74 T HN 0.069 nan 8.240 nan 0.000 0.465 75 R N 0.625 121.101 120.500 -0.040 0.000 2.590 75 R HA 0.259 4.598 4.340 -0.000 0.000 0.274 75 R C -0.084 176.212 176.300 -0.007 0.000 1.061 75 R CA -0.504 55.585 56.100 -0.017 0.000 1.081 75 R CB 0.163 30.454 30.300 -0.015 0.000 0.984 75 R HN 0.366 nan 8.270 nan 0.000 0.448 76 Y N 2.974 123.197 120.300 -0.128 0.000 2.488 76 Y HA 0.453 5.003 4.550 -0.000 0.000 0.385 76 Y C -0.455 175.376 175.900 -0.116 0.000 1.371 76 Y CA -0.973 57.036 58.100 -0.150 0.000 1.712 76 Y CB 0.715 39.096 38.460 -0.132 0.000 1.715 76 Y HN 0.601 nan 8.280 nan 0.000 0.607 77 R N 1.503 121.588 120.500 -0.692 0.000 2.764 77 R HA 0.137 4.477 4.340 -0.000 0.000 0.250 77 R C -0.468 175.644 176.300 -0.313 0.000 1.122 77 R CA 0.263 55.994 56.100 -0.615 0.000 1.022 77 R CB 0.416 30.451 30.300 -0.442 0.000 1.266 77 R HN 0.984 nan 8.270 nan 0.000 0.454 78 N N 1.923 120.487 118.700 -0.227 0.000 2.900 78 N HA -0.240 4.500 4.740 -0.000 0.000 0.240 78 N C 0.160 175.613 175.510 -0.095 0.000 0.953 78 N CA 1.497 54.477 53.050 -0.115 0.000 0.950 78 N CB -0.322 38.116 38.487 -0.082 0.000 1.102 78 N HN 0.552 nan 8.380 nan 0.000 0.593 79 I N 0.294 120.758 120.570 -0.178 0.000 3.393 79 I HA 0.020 4.189 4.170 -0.000 0.000 0.250 79 I C 1.004 177.039 176.117 -0.138 0.000 1.122 79 I CA -0.036 61.124 61.300 -0.233 0.000 1.484 79 I CB -0.015 37.704 38.000 -0.469 0.000 1.468 79 I HN 0.178 nan 8.210 nan 0.000 0.461 80 E N 2.571 122.672 120.200 -0.165 0.000 2.349 80 E HA 0.336 4.685 4.350 -0.000 0.000 0.262 80 E C -0.828 175.757 176.600 -0.024 0.000 1.088 80 E CA -0.477 55.881 56.400 -0.071 0.000 0.899 80 E CB 1.170 30.821 29.700 -0.081 0.000 1.044 80 E HN -0.065 nan 8.360 nan 0.000 0.420 81 K N 1.879 122.298 120.400 0.033 0.000 2.378 81 K HA 0.464 4.783 4.320 -0.000 0.000 0.252 81 K C -1.102 175.533 176.600 0.058 0.000 0.931 81 K CA -0.488 55.830 56.287 0.052 0.000 0.794 81 K CB 1.779 34.320 32.500 0.069 0.000 1.181 81 K HN 0.515 nan 8.250 nan 0.000 0.425 82 I N 1.855 122.461 120.570 0.060 0.000 2.359 82 I HA 0.331 4.501 4.170 -0.000 0.000 0.294 82 I C -0.366 175.771 176.117 0.035 0.000 0.987 82 I CA -0.411 60.915 61.300 0.043 0.000 1.225 82 I CB 1.811 39.833 38.000 0.036 0.000 1.366 82 I HN 0.401 nan 8.210 nan 0.000 0.466 83 S N 6.889 122.607 115.700 0.031 0.000 2.503 83 S HA 0.603 5.073 4.470 -0.000 0.000 0.301 83 S C -0.331 174.273 174.600 0.006 0.000 1.087 83 S CA -0.783 57.429 58.200 0.019 0.000 1.042 83 S CB 1.766 64.981 63.200 0.025 0.000 1.043 83 S HN 0.452 nan 8.310 nan 0.000 0.489 84 M N 2.679 122.274 119.600 -0.009 0.000 2.277 84 M HA 0.384 4.864 4.480 -0.000 0.000 0.350 84 M C -0.767 175.510 176.300 -0.037 0.000 1.180 84 M CA -0.395 54.894 55.300 -0.018 0.000 1.103 84 M CB 0.570 33.157 32.600 -0.021 0.000 1.577 84 M HN 0.392 nan 8.290 nan 0.000 0.459 85 L N 2.254 123.453 121.223 -0.040 0.000 2.319 85 L HA 0.130 4.470 4.340 -0.000 0.000 0.280 85 L C 1.228 178.048 176.870 -0.083 0.000 1.099 85 L CA 0.112 54.913 54.840 -0.064 0.000 0.828 85 L CB 0.734 42.760 42.059 -0.054 0.000 1.150 85 L HN 0.840 nan 8.230 nan 0.000 0.442 86 E N 2.488 122.620 120.200 -0.114 0.000 2.075 86 E HA -0.009 4.340 4.350 -0.000 0.000 0.190 86 E C 0.012 176.529 176.600 -0.138 0.000 0.969 86 E CA 0.619 56.952 56.400 -0.110 0.000 0.815 86 E CB 0.633 30.263 29.700 -0.117 0.000 0.776 86 E HN 0.400 nan 8.360 nan 0.000 0.457 87 K N 0.061 120.350 120.400 -0.185 0.000 2.557 87 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 87 K C -1.814 174.573 176.600 -0.355 0.000 0.933 87 K CA -0.300 55.793 56.287 -0.323 0.000 0.820 87 K CB 1.409 33.634 32.500 -0.459 0.000 1.330 87 K HN -0.011 nan 8.250 nan 0.000 0.432 88 I N 4.393 124.732 120.570 -0.385 0.000 2.359 88 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 88 I C -0.857 175.049 176.117 -0.351 0.000 0.987 88 I CA -0.743 60.432 61.300 -0.208 0.000 1.225 88 I CB 0.876 38.813 38.000 -0.106 0.000 1.366 88 I HN 0.547 nan 8.210 nan 0.000 0.466 89 Y N 6.675 127.051 120.300 0.127 0.000 2.447 89 Y HA 0.484 5.034 4.550 -0.000 0.000 0.325 89 Y C 0.004 176.114 175.900 0.351 0.000 0.976 89 Y CA -0.561 57.659 58.100 0.199 0.000 1.280 89 Y CB 0.816 39.392 38.460 0.194 0.000 1.104 89 Y HN 0.331 nan 8.280 nan 0.000 0.486 90 I N 3.321 124.091 120.570 0.333 0.000 2.428 90 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 90 I C 0.582 176.829 176.117 0.216 0.000 1.019 90 I CA -0.767 60.668 61.300 0.225 0.000 1.351 90 I CB 0.610 38.678 38.000 0.112 0.000 1.412 90 I HN 0.561 nan 8.210 nan 0.000 0.513 91 H N 9.085 128.040 119.070 -0.193 0.000 3.157 91 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 91 H C -1.537 173.719 175.328 -0.120 0.000 0.961 91 H CA -1.261 54.441 56.048 -0.577 0.000 1.428 91 H CB 1.136 30.373 29.762 -0.874 0.000 1.459 91 H HN 0.394 nan 8.280 nan 0.000 0.566 92 P HA -0.139 nan 4.420 nan 0.000 0.219 92 P C 0.476 177.915 177.300 0.232 0.000 1.146 92 P CA 1.297 64.508 63.100 0.184 0.000 0.808 92 P CB 0.285 32.063 31.700 0.131 0.000 0.779 93 R N -1.463 119.249 120.500 0.354 0.000 2.515 93 R HA 0.117 4.456 4.340 -0.000 0.000 0.294 93 R C 0.272 176.580 176.300 0.012 0.000 1.021 93 R CA -0.683 55.490 56.100 0.122 0.000 1.081 93 R CB -0.491 29.851 30.300 0.069 0.000 1.263 93 R HN 0.152 nan 8.270 nan 0.000 0.557 94 Y N 2.073 122.358 120.300 -0.025 0.000 2.677 94 Y HA -0.027 4.523 4.550 -0.000 0.000 0.335 94 Y C 0.066 175.954 175.900 -0.019 0.000 1.162 94 Y CA -0.810 57.270 58.100 -0.035 0.000 1.483 94 Y CB 0.038 38.548 38.460 0.085 0.000 1.209 94 Y HN -0.101 nan 8.280 nan 0.000 0.528 95 N N 8.583 127.095 118.700 -0.314 0.000 3.034 95 N HA 0.014 4.754 4.740 -0.000 0.000 0.265 95 N C -0.366 174.756 175.510 -0.646 0.000 1.166 95 N CA -0.504 52.244 53.050 -0.503 0.000 1.081 95 N CB -0.336 37.959 38.487 -0.319 0.000 1.378 95 N HN 0.758 nan 8.380 nan 0.000 0.520 96 W N 3.016 123.787 121.300 -0.881 0.000 1.830 96 W HA 0.186 4.846 4.660 -0.001 0.000 0.461 96 W C 0.837 177.144 176.519 -0.353 0.000 0.613 96 W CA -0.636 56.300 57.345 -0.682 0.000 2.422 96 W CB -0.742 28.318 29.460 -0.667 0.000 1.059 96 W HN 0.454 nan 8.180 nan 0.000 0.479 97 E N 2.108 122.093 120.200 -0.357 0.000 2.037 97 E HA -0.316 4.034 4.350 -0.000 0.000 0.214 97 E C 1.185 177.594 176.600 -0.318 0.000 1.041 97 E CA 2.310 58.538 56.400 -0.286 0.000 0.872 97 E CB -0.503 29.040 29.700 -0.262 0.000 0.785 97 E HN 0.481 nan 8.360 nan 0.000 0.476 98 N N -0.901 117.602 118.700 -0.329 0.000 2.416 98 N HA -0.040 4.699 4.740 -0.000 0.000 0.177 98 N C 0.056 175.311 175.510 -0.424 0.000 1.036 98 N CA 0.305 53.116 53.050 -0.398 0.000 0.901 98 N CB 0.399 38.721 38.487 -0.275 0.000 0.976 98 N HN 0.107 nan 8.380 nan 0.000 0.444 99 L N 0.779 121.843 121.223 -0.266 0.000 4.140 99 L HA -0.192 4.147 4.340 -0.000 0.000 0.406 99 L C -0.464 176.442 176.870 0.061 0.000 1.175 99 L CA 0.461 55.266 54.840 -0.059 0.000 0.939 99 L CB -1.933 40.056 42.059 -0.116 0.000 2.105 99 L HN 0.176 nan 8.230 nan 0.000 0.803 100 D N 0.904 121.281 120.400 -0.038 0.000 2.414 100 D HA 0.300 4.940 4.640 -0.000 0.000 0.242 100 D C 0.917 177.236 176.300 0.031 0.000 1.129 100 D CA 0.483 54.480 54.000 -0.004 0.000 0.885 100 D CB 0.386 41.138 40.800 -0.081 0.000 1.198 100 D HN 0.242 nan 8.370 nan 0.000 0.437 101 R N 1.639 122.137 120.500 -0.003 0.000 3.336 101 R HA -0.200 4.140 4.340 -0.000 0.000 0.260 101 R C -0.843 175.466 176.300 0.016 0.000 1.032 101 R CA 0.486 56.506 56.100 -0.133 0.000 0.693 101 R CB -1.447 28.559 30.300 -0.491 0.000 1.134 101 R HN 0.455 nan 8.270 nan 0.000 0.433 102 D N 1.394 121.873 120.400 0.133 0.000 2.508 102 D HA 0.308 4.948 4.640 -0.000 0.000 0.224 102 D C -0.183 176.136 176.300 0.032 0.000 1.171 102 D CA 0.206 54.281 54.000 0.126 0.000 1.006 102 D CB 0.114 41.085 40.800 0.286 0.000 1.073 102 D HN 0.386 nan 8.370 nan 0.000 0.513 103 I N 0.974 121.502 120.570 -0.069 0.000 2.775 103 I HA 0.644 4.814 4.170 -0.000 0.000 0.295 103 I C -1.919 174.224 176.117 0.043 0.000 1.287 103 I CA -0.591 60.731 61.300 0.037 0.000 1.029 103 I CB 1.766 39.839 38.000 0.122 0.000 1.282 103 I HN 0.258 nan 8.210 nan 0.000 0.426 104 A N 7.152 130.096 122.820 0.207 0.000 2.549 104 A HA 0.806 5.126 4.320 -0.000 0.000 0.297 104 A C -2.085 175.758 177.584 0.432 0.000 1.061 104 A CA -0.516 51.717 52.037 0.326 0.000 0.690 104 A CB 1.750 20.837 19.000 0.144 0.000 1.287 104 A HN 0.638 nan 8.150 nan 0.000 0.402 105 L N 1.428 122.976 121.223 0.542 0.000 2.334 105 L HA 0.690 5.030 4.340 -0.000 0.000 0.276 105 L C -0.514 176.659 176.870 0.506 0.000 1.014 105 L CA -0.373 54.770 54.840 0.505 0.000 0.815 105 L CB 1.980 44.289 42.059 0.416 0.000 1.268 105 L HN 0.769 nan 8.230 nan 0.000 0.428 106 M N 3.635 123.484 119.600 0.416 0.000 2.142 106 M HA 0.368 4.848 4.480 -0.000 0.000 0.299 106 M C -0.777 175.481 176.300 -0.070 0.000 0.960 106 M CA -0.437 54.974 55.300 0.184 0.000 0.920 106 M CB 2.166 34.829 32.600 0.105 0.000 1.541 106 M HN 0.343 nan 8.290 nan 0.000 0.429 107 K N 4.165 124.342 120.400 -0.371 0.000 2.227 107 K HA 0.565 4.885 4.320 -0.000 0.000 0.280 107 K C -1.144 175.189 176.600 -0.444 0.000 1.041 107 K CA -0.401 55.322 56.287 -0.941 0.000 0.905 107 K CB 0.877 32.757 32.500 -1.035 0.000 1.068 107 K HN 0.716 nan 8.250 nan 0.000 0.470 108 L N 4.847 125.833 121.223 -0.395 0.000 2.350 108 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 108 L C 1.419 178.185 176.870 -0.172 0.000 1.099 108 L CA -0.403 54.318 54.840 -0.198 0.000 0.808 108 L CB 1.005 42.991 42.059 -0.120 0.000 1.149 108 L HN 0.713 nan 8.230 nan 0.000 0.442 109 K N 0.925 121.261 120.400 -0.107 0.000 2.103 109 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 109 K C 0.125 176.687 176.600 -0.063 0.000 1.048 109 K CA 1.259 57.499 56.287 -0.078 0.000 0.930 109 K CB 0.114 32.583 32.500 -0.052 0.000 0.716 109 K HN 0.381 nan 8.250 nan 0.000 0.444 110 K N 0.197 120.563 120.400 -0.055 0.000 2.435 110 K HA 0.325 4.644 4.320 -0.000 0.000 0.251 110 K C -2.768 173.807 176.600 -0.042 0.000 0.954 110 K CA -2.342 53.920 56.287 -0.041 0.000 0.820 110 K CB 1.654 34.138 32.500 -0.026 0.000 1.292 110 K HN -0.144 nan 8.250 nan 0.000 0.436 111 P HA 0.037 nan 4.420 nan 0.000 0.276 111 P C 0.178 177.457 177.300 -0.035 0.000 1.235 111 P CA -0.445 62.628 63.100 -0.045 0.000 0.772 111 P CB 0.603 32.261 31.700 -0.070 0.000 0.871 112 V N 1.016 120.935 119.914 0.009 0.000 2.811 112 V HA 0.507 4.626 4.120 -0.000 0.000 0.302 112 V C 0.303 176.408 176.094 0.018 0.000 1.063 112 V CA -0.767 61.569 62.300 0.060 0.000 1.088 112 V CB 0.078 31.997 31.823 0.160 0.000 0.982 112 V HN 0.667 nan 8.190 nan 0.000 0.485 113 A N 5.176 128.031 122.820 0.058 0.000 2.309 113 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 113 A C -0.183 177.544 177.584 0.238 0.000 1.206 113 A CA -0.457 51.606 52.037 0.045 0.000 0.850 113 A CB -0.335 18.693 19.000 0.047 0.000 1.118 113 A HN 0.694 nan 8.150 nan 0.000 0.523 114 F N 1.849 121.838 119.950 0.065 0.000 2.450 114 F HA 0.484 5.011 4.527 -0.000 0.000 0.339 114 F C 1.335 177.182 175.800 0.079 0.000 1.146 114 F CA 0.067 58.124 58.000 0.095 0.000 1.267 114 F CB 0.916 39.999 39.000 0.138 0.000 1.178 114 F HN 0.816 nan 8.300 nan 0.000 0.585 115 S N -0.207 115.646 115.700 0.256 0.000 2.714 115 S HA 0.277 4.746 4.470 -0.000 0.000 0.280 115 S C 0.024 174.576 174.600 -0.079 0.000 1.200 115 S CA -0.728 57.520 58.200 0.081 0.000 0.900 115 S CB 1.114 64.373 63.200 0.097 0.000 1.235 115 S HN 0.320 nan 8.310 nan 0.000 0.512 116 D N 0.065 120.268 120.400 -0.329 0.000 2.264 116 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 116 D C 0.857 176.797 176.300 -0.599 0.000 0.966 116 D CA 1.451 55.116 54.000 -0.558 0.000 0.864 116 D CB -0.267 40.020 40.800 -0.854 0.000 0.933 116 D HN 0.586 nan 8.370 nan 0.000 0.499 117 Y N -0.523 119.751 120.300 -0.043 0.000 2.442 117 Y HA 0.357 4.906 4.550 -0.001 0.000 0.250 117 Y C 0.827 176.699 175.900 -0.046 0.000 1.113 117 Y CA -0.250 57.812 58.100 -0.064 0.000 1.273 117 Y CB 0.710 39.147 38.460 -0.037 0.000 1.138 117 Y HN -0.202 nan 8.280 nan 0.000 0.522 118 I N 0.517 121.151 120.570 0.108 0.000 2.418 118 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 118 I C -1.266 174.875 176.117 0.039 0.000 1.008 118 I CA -0.570 60.794 61.300 0.108 0.000 1.104 118 I CB 1.641 39.757 38.000 0.195 0.000 1.264 118 I HN 0.052 nan 8.210 nan 0.000 0.438 119 H N 6.917 125.876 119.070 -0.185 0.000 3.156 119 H HA 0.249 4.805 4.556 -0.000 0.000 0.319 119 H C -2.915 172.353 175.328 -0.099 0.000 1.067 119 H CA -0.678 55.127 56.048 -0.406 0.000 1.417 119 H CB 2.527 32.128 29.762 -0.269 0.000 2.050 119 H HN 0.239 nan 8.280 nan 0.000 0.473 120 P HA 0.036 nan 4.420 nan 0.000 0.268 120 P C -0.327 176.995 177.300 0.038 0.000 1.205 120 P CA -0.088 62.937 63.100 -0.126 0.000 0.771 120 P CB 1.534 33.102 31.700 -0.221 0.000 0.858 121 V N 3.803 123.685 119.914 -0.054 0.000 2.863 121 V HA 0.205 4.325 4.120 -0.000 0.000 0.307 121 V C 0.061 175.969 176.094 -0.310 0.000 1.061 121 V CA -0.422 61.568 62.300 -0.516 0.000 1.024 121 V CB 1.193 32.399 31.823 -1.029 0.000 1.049 121 V HN 0.701 nan 8.190 nan 0.000 0.471 122 C N 5.432 124.486 119.300 -0.411 0.000 2.534 122 C HA 0.474 4.934 4.460 -0.000 0.000 0.385 122 C C 0.176 175.097 174.990 -0.115 0.000 1.264 122 C CA -0.805 58.015 59.018 -0.330 0.000 2.342 122 C CB 0.026 27.299 27.740 -0.778 0.000 2.564 122 C HN 0.719 nan 8.230 nan 0.000 0.603 123 L N 4.502 125.768 121.223 0.072 0.000 2.317 123 L HA 0.408 4.747 4.340 -0.000 0.000 0.281 123 L C -1.852 175.246 176.870 0.380 0.000 1.024 123 L CA -1.420 53.546 54.840 0.209 0.000 0.810 123 L CB 1.566 43.722 42.059 0.162 0.000 1.240 123 L HN 0.470 nan 8.230 nan 0.000 0.427 124 P HA 0.047 nan 4.420 nan 0.000 0.268 124 P C -1.398 176.018 177.300 0.193 0.000 1.205 124 P CA -0.272 62.939 63.100 0.184 0.000 0.771 124 P CB 0.900 32.629 31.700 0.048 0.000 0.858 125 D N 1.302 121.701 120.400 -0.002 0.000 2.564 125 D HA 0.202 4.841 4.640 -0.000 0.000 0.273 125 D C 1.418 177.480 176.300 -0.398 0.000 1.192 125 D CA -0.806 53.231 54.000 0.060 0.000 1.080 125 D CB 0.507 41.343 40.800 0.060 0.000 1.160 125 D HN 0.225 nan 8.370 nan 0.000 0.607 126 R N -0.690 119.664 120.500 -0.244 0.000 2.083 126 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 126 R C 1.561 177.590 176.300 -0.452 0.000 1.137 126 R CA 1.643 57.452 56.100 -0.486 0.000 0.951 126 R CB -0.099 30.209 30.300 0.013 0.000 0.851 126 R HN 0.430 nan 8.270 nan 0.000 0.434 127 E N 0.001 120.042 120.200 -0.265 0.000 2.072 127 E HA -0.045 4.304 4.350 -0.000 0.000 0.191 127 E C 0.164 176.596 176.600 -0.282 0.000 0.985 127 E CA 1.042 57.310 56.400 -0.220 0.000 0.801 127 E CB -0.227 29.387 29.700 -0.142 0.000 0.750 127 E HN 0.197 nan 8.360 nan 0.000 0.452 128 T N 1.733 116.074 114.554 -0.356 0.000 2.793 128 T HA 0.100 4.450 4.350 -0.000 0.000 0.289 128 T C 0.473 174.932 174.700 -0.403 0.000 0.956 128 T CA 0.227 62.060 62.100 -0.444 0.000 1.177 128 T CB 0.364 68.808 68.868 -0.706 0.000 0.897 128 T HN 0.080 nan 8.240 nan 0.000 0.533 129 L N 2.303 123.466 121.223 -0.100 0.000 2.099 129 L HA -0.143 4.197 4.340 -0.000 0.000 0.484 129 L C 0.859 177.672 176.870 -0.095 0.000 0.718 129 L CA 0.950 55.788 54.840 -0.003 0.000 3.119 129 L CB -1.235 40.778 42.059 -0.077 0.000 0.745 129 L HN 0.630 nan 8.230 nan 0.000 0.741 130 L N 1.947 123.030 121.223 -0.233 0.000 2.388 130 L HA 0.140 4.480 4.340 -0.000 0.000 0.252 130 L C 0.335 176.983 176.870 -0.370 0.000 1.357 130 L CA 0.615 55.250 54.840 -0.342 0.000 1.214 130 L CB -0.388 41.444 42.059 -0.377 0.000 1.392 130 L HN 0.296 nan 8.230 nan 0.000 0.432 131 Q N 1.190 120.709 119.800 -0.468 0.000 2.359 131 Q HA 0.571 4.911 4.340 -0.000 0.000 0.274 131 Q C -0.337 175.405 176.000 -0.429 0.000 1.074 131 Q CA -0.894 54.577 55.803 -0.553 0.000 0.810 131 Q CB 2.588 30.775 28.738 -0.920 0.000 1.342 131 Q HN 0.500 nan 8.270 nan 0.000 0.427 132 A N 0.758 123.408 122.820 -0.283 0.000 2.565 132 A HA 0.397 4.717 4.320 -0.000 0.000 0.237 132 A C 1.230 178.760 177.584 -0.090 0.000 1.053 132 A CA 1.346 53.283 52.037 -0.166 0.000 0.755 132 A CB -0.640 18.279 19.000 -0.134 0.000 0.980 132 A HN 1.086 nan 8.150 nan 0.000 0.506 133 G N 0.734 109.530 108.800 -0.007 0.000 2.358 133 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.224 133 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.224 133 G C 0.156 175.178 174.900 0.203 0.000 1.073 133 G CA 0.301 45.455 45.100 0.091 0.000 0.635 133 G HN 0.834 nan 8.290 nan 0.000 0.509 134 Y N 2.483 122.746 120.300 -0.061 0.000 2.526 134 Y HA 0.486 5.035 4.550 -0.000 0.000 0.330 134 Y C 1.246 177.123 175.900 -0.039 0.000 1.156 134 Y CA -0.451 57.615 58.100 -0.057 0.000 1.419 134 Y CB 0.493 38.906 38.460 -0.078 0.000 1.250 134 Y HN 0.174 nan 8.280 nan 0.000 0.540 135 K N 2.051 122.490 120.400 0.066 0.000 2.172 135 K HA 0.600 4.920 4.320 -0.000 0.000 0.276 135 K C 0.426 177.001 176.600 -0.042 0.000 1.013 135 K CA -0.433 55.862 56.287 0.013 0.000 0.913 135 K CB 1.262 33.753 32.500 -0.014 0.000 1.055 135 K HN 0.865 nan 8.250 nan 0.000 0.461 136 G N 1.271 109.972 108.800 -0.165 0.000 3.013 136 G HA2 0.547 4.507 3.960 -0.000 0.000 0.278 136 G HA3 0.547 4.507 3.960 -0.000 0.000 0.278 136 G C -1.331 173.180 174.900 -0.648 0.000 1.353 136 G CA -0.617 44.093 45.100 -0.650 0.000 1.043 136 G HN 0.530 nan 8.290 nan 0.000 0.523 137 R N -0.774 119.305 120.500 -0.702 0.000 2.628 137 R HA 0.621 4.961 4.340 -0.000 0.000 0.288 137 R C -1.733 174.394 176.300 -0.288 0.000 0.980 137 R CA -0.438 55.476 56.100 -0.310 0.000 0.891 137 R CB 2.216 32.502 30.300 -0.023 0.000 1.188 137 R HN 0.355 nan 8.270 nan 0.000 0.450 138 V N 2.788 122.639 119.914 -0.104 0.000 2.680 138 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 138 V C -0.299 175.811 176.094 0.026 0.000 1.052 138 V CA -0.661 61.669 62.300 0.051 0.000 0.908 138 V CB 2.011 33.966 31.823 0.220 0.000 1.001 138 V HN 1.003 nan 8.190 nan 0.000 0.431 139 T N 0.191 114.757 114.554 0.021 0.000 2.906 139 T HA 0.966 5.316 4.350 -0.000 0.000 0.295 139 T C -0.206 174.425 174.700 -0.116 0.000 1.061 139 T CA -0.377 61.669 62.100 -0.091 0.000 1.000 139 T CB 2.160 70.932 68.868 -0.160 0.000 1.103 139 T HN 1.492 nan 8.240 nan 0.000 0.486 140 G N -0.363 108.278 108.800 -0.265 0.000 2.338 140 G HA2 0.404 4.363 3.960 -0.000 0.000 0.295 140 G HA3 0.404 4.363 3.960 -0.000 0.000 0.295 140 G C -1.214 173.527 174.900 -0.265 0.000 1.461 140 G CA -0.854 44.112 45.100 -0.223 0.000 0.817 140 G HN 0.677 nan 8.290 nan 0.000 0.556 141 W N 1.095 122.430 121.300 0.058 0.000 3.123 141 W HA 0.362 5.022 4.660 -0.000 0.000 0.383 141 W C 1.134 177.688 176.519 0.059 0.000 1.102 141 W CA -0.094 57.277 57.345 0.044 0.000 1.865 141 W CB 0.870 30.357 29.460 0.044 0.000 1.111 141 W HN 0.828 nan 8.180 nan 0.000 0.621 142 G N 1.443 110.388 108.800 0.241 0.000 2.583 142 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.275 142 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.275 142 G C 0.337 175.327 174.900 0.150 0.000 1.342 142 G CA -0.479 44.735 45.100 0.190 0.000 1.030 142 G HN -0.095 nan 8.290 nan 0.000 0.520 143 N N -0.367 118.416 118.700 0.139 0.000 2.407 143 N HA -0.006 4.734 4.740 -0.000 0.000 0.250 143 N C 1.316 176.876 175.510 0.084 0.000 1.236 143 N CA -0.033 53.085 53.050 0.113 0.000 0.879 143 N CB 1.260 39.822 38.487 0.126 0.000 1.088 143 N HN 0.318 nan 8.380 nan 0.000 0.450 144 L N 0.698 121.958 121.223 0.062 0.000 2.554 144 L HA 0.089 4.429 4.340 -0.000 0.000 0.226 144 L C 0.758 177.641 176.870 0.022 0.000 1.137 144 L CA 0.894 55.760 54.840 0.042 0.000 0.863 144 L CB -0.060 42.020 42.059 0.035 0.000 0.985 144 L HN 0.389 nan 8.230 nan 0.000 0.451 145 K N -1.105 119.303 120.400 0.012 0.000 2.579 145 K HA 0.093 4.412 4.320 -0.000 0.000 0.284 145 K C 0.143 176.703 176.600 -0.067 0.000 0.990 145 K CA -0.573 55.696 56.287 -0.030 0.000 0.880 145 K CB 2.101 34.572 32.500 -0.048 0.000 1.488 145 K HN -0.255 nan 8.250 nan 0.000 0.425 146 E N 1.051 121.163 120.200 -0.148 0.000 2.331 146 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 146 E C 0.140 176.370 176.600 -0.617 0.000 1.008 146 E CA 1.825 58.039 56.400 -0.310 0.000 0.843 146 E CB -0.138 29.330 29.700 -0.388 0.000 0.761 146 E HN 0.834 nan 8.360 nan 0.000 0.507 147 T N -1.116 113.213 114.554 -0.375 0.000 7.522 147 T HA -0.362 3.987 4.350 -0.000 0.000 0.228 147 T C 0.885 175.316 174.700 -0.448 0.000 1.594 147 T CA 2.000 63.930 62.100 -0.283 0.000 1.339 147 T CB -2.169 66.679 68.868 -0.033 0.000 1.582 147 T HN 0.811 nan 8.240 nan 0.000 0.380 148 W N 0.907 122.221 121.300 0.024 0.000 6.741 148 W HA -0.332 4.328 4.660 0.000 0.000 0.374 148 W C 0.592 177.121 176.519 0.018 0.000 1.275 148 W CA 0.748 58.105 57.345 0.021 0.000 1.091 148 W CB -2.629 26.844 29.460 0.022 0.000 2.360 148 W HN 0.887 nan 8.180 nan 0.000 1.706 149 K N 0.818 121.227 120.400 0.015 0.000 2.597 149 K HA -0.151 4.169 4.320 -0.000 0.000 0.197 149 K C 2.015 178.634 176.600 0.031 0.000 1.048 149 K CA 1.579 57.879 56.287 0.022 0.000 0.925 149 K CB -1.006 31.508 32.500 0.024 0.000 0.768 149 K HN 0.660 nan 8.250 nan 0.000 0.510 150 G N 1.022 109.840 108.800 0.030 0.000 5.059 150 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.336 150 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.336 150 G C -0.153 174.782 174.900 0.059 0.000 1.364 150 G CA 0.512 45.637 45.100 0.042 0.000 1.020 150 G HN 0.441 nan 8.290 nan 0.000 0.807 151 Q N 1.995 121.834 119.800 0.065 0.000 2.309 151 Q HA 0.541 4.881 4.340 -0.000 0.000 0.264 151 Q C -2.387 173.661 176.000 0.081 0.000 1.008 151 Q CA -1.812 54.042 55.803 0.085 0.000 0.853 151 Q CB 2.757 31.550 28.738 0.090 0.000 1.314 151 Q HN 0.478 nan 8.270 nan 0.000 0.448 152 P HA 0.008 nan 4.420 nan 0.000 0.276 152 P C 0.009 177.368 177.300 0.098 0.000 1.244 152 P CA -0.180 62.971 63.100 0.086 0.000 0.801 152 P CB 1.162 32.913 31.700 0.084 0.000 1.006 153 S N -0.168 115.571 115.700 0.066 0.000 2.486 153 S HA 0.153 4.623 4.470 -0.000 0.000 0.220 153 S C 0.752 175.385 174.600 0.055 0.000 1.011 153 S CA 0.140 58.374 58.200 0.057 0.000 0.921 153 S CB -0.118 63.104 63.200 0.036 0.000 0.785 153 S HN 0.302 nan 8.310 nan 0.000 0.517 154 V N 1.439 121.370 119.914 0.028 0.000 3.078 154 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 154 V C -0.598 175.429 176.094 -0.111 0.000 1.138 154 V CA -1.249 60.992 62.300 -0.098 0.000 1.007 154 V CB 1.992 33.658 31.823 -0.263 0.000 1.045 154 V HN 0.429 nan 8.190 nan 0.000 0.432 155 L N 3.741 124.800 121.223 -0.273 0.000 2.615 155 L HA 0.080 4.420 4.340 -0.000 0.000 0.284 155 L C 0.146 176.791 176.870 -0.375 0.000 1.237 155 L CA 1.089 55.541 54.840 -0.646 0.000 0.905 155 L CB 0.117 41.754 42.059 -0.703 0.000 1.149 155 L HN 0.630 nan 8.230 nan 0.000 0.499 156 Q N 3.887 123.484 119.800 -0.339 0.000 2.226 156 Q HA 0.586 4.926 4.340 -0.000 0.000 0.256 156 Q C -1.005 174.902 176.000 -0.156 0.000 0.962 156 Q CA -0.494 55.207 55.803 -0.169 0.000 0.887 156 Q CB 2.257 30.943 28.738 -0.087 0.000 1.282 156 Q HN 0.576 nan 8.270 nan 0.000 0.449 157 V N 1.493 121.355 119.914 -0.086 0.000 2.760 157 V HA 0.729 4.849 4.120 -0.000 0.000 0.309 157 V C -1.519 174.569 176.094 -0.009 0.000 1.077 157 V CA -0.665 61.598 62.300 -0.061 0.000 0.910 157 V CB 2.275 34.056 31.823 -0.071 0.000 1.008 157 V HN 0.529 nan 8.190 nan 0.000 0.424 158 V N 6.122 126.043 119.914 0.012 0.000 2.888 158 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 158 V C -1.167 174.952 176.094 0.042 0.000 1.114 158 V CA -0.690 61.641 62.300 0.052 0.000 0.940 158 V CB 2.651 34.526 31.823 0.086 0.000 1.021 158 V HN 0.970 nan 8.190 nan 0.000 0.426 159 N N 6.157 124.900 118.700 0.073 0.000 2.437 159 N HA 0.607 5.347 4.740 -0.000 0.000 0.259 159 N C -1.141 174.398 175.510 0.047 0.000 0.983 159 N CA -0.090 52.984 53.050 0.040 0.000 0.937 159 N CB 1.552 40.083 38.487 0.073 0.000 1.122 159 N HN 0.575 nan 8.380 nan 0.000 0.499 160 L N 3.502 124.697 121.223 -0.047 0.000 2.386 160 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 160 L C -2.287 174.528 176.870 -0.092 0.000 0.993 160 L CA -1.923 52.839 54.840 -0.130 0.000 0.819 160 L CB 2.912 44.996 42.059 0.041 0.000 1.294 160 L HN 0.228 nan 8.230 nan 0.000 0.414 161 P HA 0.267 nan 4.420 nan 0.000 0.284 161 P C -0.490 176.791 177.300 -0.032 0.000 1.253 161 P CA -0.341 62.698 63.100 -0.102 0.000 0.800 161 P CB 1.310 32.906 31.700 -0.174 0.000 0.961 162 I N 1.964 122.543 120.570 0.013 0.000 2.634 162 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 162 I C 0.607 176.652 176.117 -0.120 0.000 1.124 162 I CA -0.282 60.974 61.300 -0.074 0.000 1.417 162 I CB 0.534 38.434 38.000 -0.167 0.000 1.396 162 I HN 0.056 nan 8.210 nan 0.000 0.571 163 V N 5.220 125.032 119.914 -0.170 0.000 2.547 163 V HA 0.185 4.305 4.120 -0.000 0.000 0.299 163 V C 0.122 176.099 176.094 -0.195 0.000 1.040 163 V CA -0.930 61.225 62.300 -0.242 0.000 0.913 163 V CB 1.664 33.195 31.823 -0.486 0.000 0.992 163 V HN 0.726 nan 8.190 nan 0.000 0.449 164 E N 4.720 124.821 120.200 -0.166 0.000 2.413 164 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 164 E C 0.778 177.325 176.600 -0.090 0.000 1.015 164 E CA -0.226 56.106 56.400 -0.114 0.000 0.916 164 E CB 0.679 30.326 29.700 -0.088 0.000 0.947 164 E HN 0.512 nan 8.360 nan 0.000 0.440 165 R N 1.869 122.346 120.500 -0.039 0.000 2.113 165 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 165 R C -0.571 175.746 176.300 0.028 0.000 1.142 165 R CA 2.023 58.133 56.100 0.016 0.000 0.953 165 R CB -1.342 28.984 30.300 0.044 0.000 0.860 165 R HN 0.542 nan 8.270 nan 0.000 0.438 166 P HA -0.071 nan 4.420 nan 0.000 0.218 166 P C 1.508 178.822 177.300 0.023 0.000 1.149 166 P CA 1.140 64.254 63.100 0.024 0.000 0.817 166 P CB -0.030 31.677 31.700 0.012 0.000 0.785 167 V N 0.114 120.014 119.914 -0.024 0.000 2.427 167 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 167 V C 2.889 178.966 176.094 -0.028 0.000 1.051 167 V CA 1.772 64.044 62.300 -0.047 0.000 1.048 167 V CB -1.466 30.267 31.823 -0.150 0.000 0.666 167 V HN 0.170 nan 8.190 nan 0.000 0.456 168 c N -0.304 118.270 118.600 -0.045 0.000 2.446 168 c HA -0.141 4.429 4.570 -0.000 0.000 0.277 168 c C 2.768 177.047 174.090 0.315 0.000 1.275 168 c CA 1.253 57.643 56.329 0.101 0.000 1.727 168 c CB -0.835 41.731 42.510 0.094 0.000 2.010 168 c HN 0.588 nan 8.230 nan 0.000 0.486 169 K N 0.888 121.412 120.400 0.207 0.000 2.032 169 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 169 K C 1.221 177.916 176.600 0.158 0.000 1.048 169 K CA 1.909 58.303 56.287 0.179 0.000 0.927 169 K CB -0.191 32.378 32.500 0.115 0.000 0.712 169 K HN 0.396 nan 8.250 nan 0.000 0.441 170 D N -0.185 120.297 120.400 0.137 0.000 2.347 170 D HA -0.075 4.564 4.640 -0.000 0.000 0.215 170 D C 1.706 178.103 176.300 0.161 0.000 0.976 170 D CA 0.950 55.024 54.000 0.124 0.000 0.884 170 D CB 0.186 41.043 40.800 0.095 0.000 0.915 170 D HN 0.312 nan 8.370 nan 0.000 0.526 171 S N -1.425 114.415 115.700 0.234 0.000 2.496 171 S HA 0.017 4.486 4.470 -0.000 0.000 0.224 171 S C 1.029 175.777 174.600 0.246 0.000 0.996 171 S CA 0.154 58.522 58.200 0.279 0.000 0.927 171 S CB 0.303 63.777 63.200 0.457 0.000 0.774 171 S HN 0.102 nan 8.310 nan 0.000 0.524 172 T N -0.078 114.614 114.554 0.231 0.000 2.864 172 T HA 0.502 4.851 4.350 -0.000 0.000 0.299 172 T C -0.084 174.684 174.700 0.113 0.000 1.166 172 T CA -0.873 61.339 62.100 0.187 0.000 1.007 172 T CB 1.641 70.657 68.868 0.246 0.000 1.219 172 T HN 0.140 nan 8.240 nan 0.000 0.506 173 R N 1.220 121.763 120.500 0.070 0.000 2.312 173 R HA 0.362 4.702 4.340 -0.000 0.000 0.205 173 R C 0.390 176.680 176.300 -0.016 0.000 0.904 173 R CA 0.046 56.162 56.100 0.027 0.000 1.052 173 R CB 0.079 30.388 30.300 0.015 0.000 1.014 173 R HN 0.521 nan 8.270 nan 0.000 0.503 174 I N 1.889 122.438 120.570 -0.034 0.000 2.529 174 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 174 I C 0.784 176.838 176.117 -0.104 0.000 1.082 174 I CA -0.369 60.847 61.300 -0.141 0.000 1.406 174 I CB 0.645 38.455 38.000 -0.318 0.000 1.405 174 I HN -0.032 nan 8.210 nan 0.000 0.548 175 R N 6.114 126.538 120.500 -0.127 0.000 2.449 175 R HA 0.214 4.554 4.340 -0.000 0.000 0.296 175 R C -0.816 175.451 176.300 -0.056 0.000 1.047 175 R CA -0.328 55.727 56.100 -0.075 0.000 1.018 175 R CB 0.404 30.654 30.300 -0.084 0.000 0.962 175 R HN 0.431 nan 8.270 nan 0.000 0.428 176 I N 4.596 125.177 120.570 0.018 0.000 2.359 176 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 176 I C 0.917 177.087 176.117 0.089 0.000 0.987 176 I CA -0.269 61.083 61.300 0.087 0.000 1.225 176 I CB 1.159 39.262 38.000 0.171 0.000 1.366 176 I HN 0.723 nan 8.210 nan 0.000 0.466 177 T N 0.518 115.135 114.554 0.105 0.000 2.923 177 T HA 0.367 4.717 4.350 -0.000 0.000 0.281 177 T C 0.528 175.302 174.700 0.123 0.000 0.995 177 T CA -0.554 61.594 62.100 0.080 0.000 0.985 177 T CB 1.420 70.314 68.868 0.043 0.000 1.114 177 T HN 0.441 nan 8.240 nan 0.000 0.548 178 D N 0.060 120.511 120.400 0.084 0.000 2.371 178 D HA 0.047 4.687 4.640 -0.000 0.000 0.221 178 D C 1.123 177.481 176.300 0.097 0.000 0.986 178 D CA 0.369 54.423 54.000 0.091 0.000 0.899 178 D CB -0.065 40.753 40.800 0.029 0.000 0.902 178 D HN 0.406 nan 8.370 nan 0.000 0.530 179 N N 0.345 119.107 118.700 0.102 0.000 2.434 179 N HA 0.079 4.819 4.740 -0.000 0.000 0.196 179 N C -0.115 175.554 175.510 0.266 0.000 1.183 179 N CA 0.345 53.473 53.050 0.131 0.000 0.849 179 N CB 0.110 38.631 38.487 0.056 0.000 0.992 179 N HN 0.385 nan 8.380 nan 0.000 0.460 180 M N -0.797 118.993 119.600 0.316 0.000 2.531 180 M HA 0.576 5.055 4.480 -0.000 0.000 0.286 180 M C -1.315 175.223 176.300 0.397 0.000 1.232 180 M CA -1.203 54.289 55.300 0.321 0.000 0.877 180 M CB 2.430 35.231 32.600 0.336 0.000 1.726 180 M HN -0.124 nan 8.290 nan 0.000 0.463 181 F N 0.080 120.144 119.950 0.191 0.000 2.626 181 F HA 0.921 5.447 4.527 -0.001 0.000 0.311 181 F C -1.068 174.658 175.800 -0.123 0.000 1.088 181 F CA -1.273 56.744 58.000 0.028 0.000 0.949 181 F CB 1.025 39.952 39.000 -0.123 0.000 1.322 181 F HN 1.047 nan 8.300 nan 0.000 0.461 182 c N 1.930 120.450 118.600 -0.133 0.000 2.529 182 c HA 1.022 5.592 4.570 -0.000 0.000 0.329 182 c C -0.499 173.490 174.090 -0.168 0.000 1.194 182 c CA 0.003 56.001 56.329 -0.552 0.000 1.779 182 c CB 0.644 42.348 42.510 -1.343 0.000 2.322 182 c HN 1.526 nan 8.230 nan 0.000 0.500 183 A N 1.880 124.663 122.820 -0.062 0.000 2.486 183 A HA 0.739 5.059 4.320 -0.000 0.000 0.300 183 A C -1.382 176.294 177.584 0.154 0.000 1.048 183 A CA -0.500 51.558 52.037 0.034 0.000 0.696 183 A CB 0.615 19.625 19.000 0.017 0.000 1.278 183 A HN 0.909 nan 8.150 nan 0.000 0.405 184 Y N 1.056 121.479 120.300 0.205 0.000 2.379 184 Y HA 0.214 4.764 4.550 0.000 0.000 0.337 184 Y C 1.510 177.559 175.900 0.248 0.000 1.238 184 Y CA 0.415 58.624 58.100 0.181 0.000 1.405 184 Y CB 0.901 39.422 38.460 0.101 0.000 1.310 184 Y HN 0.722 nan 8.280 nan 0.000 0.569 185 K N 1.058 121.697 120.400 0.399 0.000 2.393 185 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 185 K C -0.099 176.620 176.600 0.198 0.000 1.026 185 K CA -0.005 56.478 56.287 0.326 0.000 1.064 185 K CB 0.066 32.715 32.500 0.248 0.000 0.833 185 K HN 0.573 nan 8.250 nan 0.000 0.521 186 K N 1.698 121.912 120.400 -0.309 0.000 3.123 186 K HA -0.270 4.050 4.320 -0.000 0.000 0.482 186 K C 0.035 176.350 176.600 -0.476 0.000 2.315 186 K CA 1.196 57.171 56.287 -0.520 0.000 1.724 186 K CB -0.090 31.815 32.500 -0.992 0.000 0.909 186 K HN 0.382 nan 8.250 nan 0.000 0.358 187 R N 0.011 120.375 120.500 -0.227 0.000 3.080 187 R HA 0.831 5.170 4.340 -0.000 0.000 0.248 187 R C -0.180 176.242 176.300 0.204 0.000 1.324 187 R CA -0.731 55.409 56.100 0.067 0.000 1.036 187 R CB 1.623 31.945 30.300 0.036 0.000 1.360 187 R HN 0.859 nan 8.270 nan 0.000 0.479 188 G N 0.033 108.948 108.800 0.192 0.000 2.316 188 G HA2 0.309 4.269 3.960 -0.000 0.000 0.468 188 G HA3 0.309 4.269 3.960 -0.000 0.000 0.468 188 G C -2.105 172.890 174.900 0.159 0.000 1.523 188 G CA -0.176 45.028 45.100 0.172 0.000 0.972 188 G HN 0.774 nan 8.290 nan 0.000 0.667 189 D N -1.009 119.468 120.400 0.129 0.000 2.798 189 D HA 0.702 5.341 4.640 -0.000 0.000 0.265 189 D C 0.176 176.550 176.300 0.123 0.000 1.223 189 D CA 0.666 54.743 54.000 0.127 0.000 0.743 189 D CB 1.332 42.178 40.800 0.077 0.000 1.276 189 D HN 1.299 nan 8.370 nan 0.000 0.421 190 A N 0.172 123.072 122.820 0.133 0.000 2.272 190 A HA 0.760 5.080 4.320 -0.000 0.000 0.275 190 A C 0.018 177.657 177.584 0.091 0.000 1.096 190 A CA -0.128 51.981 52.037 0.120 0.000 0.822 190 A CB 0.785 19.858 19.000 0.122 0.000 1.088 190 A HN 0.700 nan 8.150 nan 0.000 0.495 191 c N -1.021 117.644 118.600 0.109 0.000 3.316 191 c HA 0.520 5.090 4.570 -0.000 0.000 0.360 191 c C -0.115 174.070 174.090 0.158 0.000 1.560 191 c CA -0.519 55.886 56.329 0.128 0.000 1.229 191 c CB 0.846 43.425 42.510 0.116 0.000 1.823 191 c HN 1.036 nan 8.230 nan 0.000 0.440 192 E N 0.192 120.508 120.200 0.193 0.000 2.652 192 E HA 0.325 4.675 4.350 -0.000 0.000 0.255 192 E C 1.060 177.767 176.600 0.179 0.000 0.952 192 E CA 1.592 58.111 56.400 0.199 0.000 0.947 192 E CB 0.011 29.854 29.700 0.237 0.000 0.912 192 E HN 1.419 nan 8.360 nan 0.000 0.489 193 G N 4.537 113.444 108.800 0.178 0.000 2.234 193 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 193 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 193 G C 0.642 175.659 174.900 0.196 0.000 0.997 193 G CA 0.277 45.482 45.100 0.175 0.000 0.623 193 G HN 0.675 nan 8.290 nan 0.000 0.514 194 D N 0.975 121.486 120.400 0.184 0.000 2.348 194 D HA 0.184 4.823 4.640 -0.000 0.000 0.211 194 D C 1.402 177.809 176.300 0.179 0.000 0.998 194 D CA 0.701 54.807 54.000 0.176 0.000 0.873 194 D CB 0.102 40.992 40.800 0.150 0.000 0.925 194 D HN 0.367 nan 8.370 nan 0.000 0.524 195 S N -0.629 115.182 115.700 0.185 0.000 2.558 195 S HA 0.275 4.745 4.470 -0.000 0.000 0.291 195 S C 1.569 176.245 174.600 0.126 0.000 1.306 195 S CA 0.845 59.152 58.200 0.179 0.000 1.056 195 S CB 0.982 64.315 63.200 0.221 0.000 0.836 195 S HN 0.473 nan 8.310 nan 0.000 0.504 196 G N 2.082 110.958 108.800 0.128 0.000 2.284 196 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.247 196 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.247 196 G C 0.451 175.463 174.900 0.188 0.000 1.012 196 G CA -0.010 45.169 45.100 0.133 0.000 0.618 196 G HN 1.158 nan 8.290 nan 0.000 0.521 197 G N 1.390 110.311 108.800 0.202 0.000 2.594 197 G HA2 0.534 4.494 3.960 -0.000 0.000 0.243 197 G HA3 0.534 4.494 3.960 -0.000 0.000 0.243 197 G C -1.832 173.219 174.900 0.252 0.000 1.229 197 G CA 0.007 45.235 45.100 0.213 0.000 0.843 197 G HN 0.413 nan 8.290 nan 0.000 0.578 198 P HA 0.282 nan 4.420 nan 0.000 0.286 198 P C -1.336 176.139 177.300 0.292 0.000 1.261 198 P CA -0.591 62.673 63.100 0.273 0.000 0.821 198 P CB 1.514 33.351 31.700 0.228 0.000 1.013 199 F N 4.719 124.764 119.950 0.159 0.000 2.308 199 F HA 0.350 4.877 4.527 -0.000 0.000 0.370 199 F C -0.453 175.414 175.800 0.111 0.000 1.100 199 F CA -0.729 57.316 58.000 0.075 0.000 1.108 199 F CB 0.504 39.452 39.000 -0.085 0.000 1.293 199 F HN 0.132 nan 8.300 nan 0.000 0.478 200 V N 4.276 124.162 119.914 -0.048 0.000 2.732 200 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 200 V C -0.523 175.617 176.094 0.076 0.000 1.053 200 V CA -0.876 61.486 62.300 0.102 0.000 0.957 200 V CB 1.958 33.900 31.823 0.198 0.000 1.018 200 V HN 0.771 nan 8.190 nan 0.000 0.452 201 M N 2.965 122.669 119.600 0.174 0.000 2.327 201 M HA 0.496 4.976 4.480 -0.000 0.000 0.298 201 M C -0.781 175.445 176.300 -0.124 0.000 1.065 201 M CA -0.504 54.810 55.300 0.025 0.000 0.916 201 M CB 2.538 35.146 32.600 0.013 0.000 1.630 201 M HN 0.798 nan 8.290 nan 0.000 0.442 202 K N 1.550 121.604 120.400 -0.578 0.000 2.248 202 K HA 0.338 4.657 4.320 -0.000 0.000 0.281 202 K C 0.272 176.611 176.600 -0.435 0.000 1.054 202 K CA -0.081 55.637 56.287 -0.948 0.000 0.903 202 K CB 1.429 32.950 32.500 -1.632 0.000 1.077 202 K HN 0.759 nan 8.250 nan 0.000 0.474 203 S N 3.612 119.173 115.700 -0.233 0.000 2.121 203 S HA -0.152 4.318 4.470 -0.000 0.000 0.153 203 S C 0.847 175.353 174.600 -0.156 0.000 1.392 203 S CA 1.124 59.246 58.200 -0.130 0.000 2.333 203 S CB -0.372 62.840 63.200 0.020 0.000 0.305 203 S HN 1.034 nan 8.310 nan 0.000 0.351 204 N N 0.821 119.516 118.700 -0.008 0.000 2.048 204 N HA -0.377 4.363 4.740 -0.000 0.000 0.229 204 N C -0.224 175.283 175.510 -0.004 0.000 1.384 204 N CA 1.182 54.239 53.050 0.011 0.000 0.812 204 N CB -1.365 37.153 38.487 0.052 0.000 1.303 204 N HN 0.589 nan 8.380 nan 0.000 0.639 205 N N -1.305 117.368 118.700 -0.046 0.000 2.778 205 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 205 N C -0.759 174.688 175.510 -0.104 0.000 1.069 205 N CA 1.407 54.402 53.050 -0.092 0.000 0.831 205 N CB -0.985 37.473 38.487 -0.049 0.000 1.142 205 N HN 0.624 nan 8.380 nan 0.000 0.573 206 R N -0.912 119.552 120.500 -0.060 0.000 2.500 206 R HA 0.360 4.700 4.340 -0.000 0.000 0.277 206 R C -0.178 176.015 176.300 -0.179 0.000 1.026 206 R CA -0.463 55.587 56.100 -0.084 0.000 1.058 206 R CB 0.604 30.809 30.300 -0.158 0.000 1.078 206 R HN 0.062 nan 8.270 nan 0.000 0.509 207 W N 1.386 122.561 121.300 -0.208 0.000 2.365 207 W HA 0.290 4.949 4.660 -0.001 0.000 0.316 207 W C -0.503 175.722 176.519 -0.489 0.000 1.164 207 W CA 0.029 57.228 57.345 -0.244 0.000 1.204 207 W CB 0.592 29.862 29.460 -0.316 0.000 1.213 207 W HN 0.388 nan 8.180 nan 0.000 0.539 208 Y N 0.960 121.244 120.300 -0.026 0.000 2.462 208 Y HA 0.215 4.764 4.550 -0.001 0.000 0.346 208 Y C 0.034 175.916 175.900 -0.030 0.000 0.976 208 Y CA -1.456 56.606 58.100 -0.063 0.000 1.044 208 Y CB 1.939 40.377 38.460 -0.037 0.000 1.230 208 Y HN 0.308 nan 8.280 nan 0.000 0.455 209 Q N 3.543 123.405 119.800 0.104 0.000 2.389 209 Q HA 0.202 4.541 4.340 -0.000 0.000 0.244 209 Q C 0.037 176.183 176.000 0.243 0.000 1.056 209 Q CA -0.367 55.520 55.803 0.140 0.000 0.908 209 Q CB 0.571 29.360 28.738 0.086 0.000 1.273 209 Q HN 0.752 nan 8.270 nan 0.000 0.471 210 M N 1.836 121.615 119.600 0.299 0.000 2.476 210 M HA 0.259 4.738 4.480 -0.000 0.000 0.262 210 M C 0.754 177.279 176.300 0.374 0.000 1.111 210 M CA 0.534 55.990 55.300 0.259 0.000 1.127 210 M CB -0.017 32.671 32.600 0.147 0.000 1.376 210 M HN 0.556 nan 8.290 nan 0.000 0.465 211 G N 0.193 109.277 108.800 0.473 0.000 2.684 211 G HA2 0.718 4.678 3.960 -0.000 0.000 0.290 211 G HA3 0.718 4.678 3.960 -0.000 0.000 0.290 211 G C -1.540 173.585 174.900 0.376 0.000 1.425 211 G CA -0.648 44.707 45.100 0.424 0.000 0.822 211 G HN 0.127 nan 8.290 nan 0.000 0.482 212 I N 0.578 121.340 120.570 0.320 0.000 2.498 212 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 212 I C -0.028 176.259 176.117 0.283 0.000 1.032 212 I CA -1.090 60.390 61.300 0.300 0.000 1.073 212 I CB 2.354 40.494 38.000 0.232 0.000 1.251 212 I HN 0.139 nan 8.210 nan 0.000 0.426 213 V N 5.112 125.198 119.914 0.288 0.000 2.475 213 V HA -0.048 4.071 4.120 -0.000 0.000 0.292 213 V C 0.937 177.082 176.094 0.084 0.000 1.003 213 V CA 0.796 63.144 62.300 0.079 0.000 1.120 213 V CB 0.720 32.628 31.823 0.142 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.578 121.257 115.700 -0.036 0.000 2.877 214 S HA 0.305 4.775 4.470 -0.000 0.000 0.230 214 S C 0.126 174.881 174.600 0.258 0.000 0.999 214 S CA 0.057 58.383 58.200 0.210 0.000 0.866 214 S CB 0.474 63.819 63.200 0.242 0.000 0.819 214 S HN 0.874 nan 8.310 nan 0.000 0.607 215 W N -0.225 121.035 121.300 -0.067 0.000 2.923 215 W HA 0.635 5.295 4.660 -0.000 0.000 0.373 215 W C -0.454 176.075 176.519 0.015 0.000 1.205 215 W CA -0.476 56.831 57.345 -0.064 0.000 1.180 215 W CB 0.332 29.731 29.460 -0.101 0.000 1.477 215 W HN 0.531 nan 8.180 nan 0.000 0.581 216 G N 0.179 109.199 108.800 0.368 0.000 2.430 216 G HA2 0.470 4.430 3.960 -0.000 0.000 0.300 216 G HA3 0.470 4.430 3.960 -0.000 0.000 0.300 216 G C -2.092 173.038 174.900 0.384 0.000 1.330 216 G CA -0.824 44.416 45.100 0.233 0.000 0.813 216 G HN 0.535 nan 8.290 nan 0.000 0.487 220 c N 0.566 119.192 118.600 0.044 0.000 3.181 220 c HA 0.772 5.342 4.570 -0.000 0.000 0.216 220 c C 0.188 174.277 174.090 -0.001 0.000 1.834 220 c CA -0.509 55.841 56.329 0.034 0.000 1.208 220 c CB -1.210 41.326 42.510 0.043 0.000 2.103 220 c HN 0.659 nan 8.230 nan 0.000 0.579 221 R N 0.049 120.517 120.500 -0.053 0.000 3.062 221 R HA 0.185 4.524 4.340 -0.000 0.000 0.279 221 R C -2.125 174.118 176.300 -0.095 0.000 1.003 221 R CA -0.782 55.283 56.100 -0.058 0.000 0.872 221 R CB 0.563 30.840 30.300 -0.039 0.000 1.280 221 R HN 0.159 nan 8.270 nan 0.000 0.516 222 D N 0.538 120.897 120.400 -0.069 0.000 2.390 222 D HA 0.268 4.907 4.640 -0.000 0.000 0.249 222 D C 1.240 177.481 176.300 -0.098 0.000 1.144 222 D CA 1.751 55.706 54.000 -0.074 0.000 0.880 222 D CB 1.359 42.143 40.800 -0.027 0.000 1.182 222 D HN 0.772 nan 8.370 nan 0.000 0.451 223 G N 1.944 110.645 108.800 -0.165 0.000 2.176 223 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 223 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 223 G C 0.411 175.154 174.900 -0.262 0.000 0.979 223 G CA 0.100 45.128 45.100 -0.120 0.000 0.641 223 G HN 0.408 nan 8.290 nan 0.000 0.530 224 K N -0.486 119.637 120.400 -0.462 0.000 2.221 224 K HA 0.770 5.090 4.320 -0.000 0.000 0.243 224 K C -0.942 175.165 176.600 -0.820 0.000 0.968 224 K CA -0.611 55.456 56.287 -0.366 0.000 0.846 224 K CB 1.644 34.076 32.500 -0.113 0.000 1.141 224 K HN 0.218 nan 8.250 nan 0.000 0.434 225 Y N -1.525 118.757 120.300 -0.029 0.000 2.504 225 Y HA 0.348 4.897 4.550 -0.001 0.000 0.344 225 Y C 0.701 176.404 175.900 -0.327 0.000 1.023 225 Y CA -1.161 56.832 58.100 -0.177 0.000 1.020 225 Y CB 1.901 40.185 38.460 -0.294 0.000 1.282 225 Y HN 0.702 nan 8.280 nan 0.000 0.454 226 G N 1.614 110.327 108.800 -0.146 0.000 2.398 226 G HA2 0.366 4.326 3.960 -0.000 0.000 0.246 226 G HA3 0.366 4.326 3.960 -0.000 0.000 0.246 226 G C -1.253 173.216 174.900 -0.718 0.000 1.289 226 G CA -0.060 44.841 45.100 -0.332 0.000 0.869 226 G HN 0.366 nan 8.290 nan 0.000 0.543 227 F N 0.776 120.163 119.950 -0.938 0.000 2.421 227 F HA 0.509 5.036 4.527 -0.000 0.000 0.337 227 F C -0.268 174.872 175.800 -1.099 0.000 1.105 227 F CA -0.293 57.085 58.000 -1.037 0.000 1.049 227 F CB 1.796 39.756 39.000 -1.733 0.000 1.139 227 F HN 0.343 nan 8.300 nan 0.000 0.479 228 Y N 0.131 120.051 120.300 -0.634 0.000 2.485 228 Y HA 0.411 4.961 4.550 -0.000 0.000 0.345 228 Y C 0.226 175.866 175.900 -0.433 0.000 0.998 228 Y CA -1.388 56.327 58.100 -0.643 0.000 1.059 228 Y CB 1.563 39.292 38.460 -1.219 0.000 1.234 228 Y HN 0.375 nan 8.280 nan 0.000 0.461 229 T N 2.624 117.185 114.554 0.010 0.000 2.779 229 T HA -0.013 4.336 4.350 -0.000 0.000 0.296 229 T C -0.258 174.585 174.700 0.239 0.000 0.938 229 T CA -0.206 61.984 62.100 0.150 0.000 1.119 229 T CB -0.301 68.679 68.868 0.187 0.000 0.891 229 T HN 0.439 nan 8.240 nan 0.000 0.526 230 H N 4.553 123.765 119.070 0.236 0.000 3.160 230 H HA 0.114 4.670 4.556 -0.000 0.000 0.257 230 H C 1.028 176.535 175.328 0.299 0.000 1.140 230 H CA -0.488 55.791 56.048 0.385 0.000 1.492 230 H CB 0.071 30.043 29.762 0.349 0.000 1.529 230 H HN 0.386 nan 8.280 nan 0.000 0.490 231 V N 6.294 126.512 119.914 0.507 0.000 2.295 231 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 231 V C 2.211 178.554 176.094 0.414 0.000 1.049 231 V CA 1.829 64.373 62.300 0.407 0.000 1.024 231 V CB -0.873 31.155 31.823 0.342 0.000 0.648 231 V HN 0.604 nan 8.190 nan 0.000 0.447 232 F N 1.255 121.435 119.950 0.384 0.000 2.134 232 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 232 F C 2.604 178.502 175.800 0.163 0.000 1.097 232 F CA 1.592 59.747 58.000 0.258 0.000 1.264 232 F CB -0.329 38.821 39.000 0.250 0.000 1.001 232 F HN -0.040 nan 8.300 nan 0.000 0.479 233 R N -0.143 120.356 120.500 -0.002 0.000 2.127 233 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 233 R C 1.605 177.843 176.300 -0.105 0.000 1.134 233 R CA 0.884 56.853 56.100 -0.218 0.000 0.975 233 R CB -0.719 29.397 30.300 -0.307 0.000 0.865 233 R HN 0.302 nan 8.270 nan 0.000 0.447 234 L N 0.308 121.557 121.223 0.043 0.000 2.667 234 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 234 L C 1.914 178.896 176.870 0.187 0.000 1.138 234 L CA 0.341 55.276 54.840 0.160 0.000 0.921 234 L CB -0.466 41.742 42.059 0.247 0.000 1.180 234 L HN 0.066 nan 8.230 nan 0.000 0.487 235 K N 0.859 121.271 120.400 0.020 0.000 2.152 235 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 235 K C 2.015 178.606 176.600 -0.015 0.000 1.048 235 K CA 1.312 57.602 56.287 0.004 0.000 0.933 235 K CB 0.285 32.731 32.500 -0.089 0.000 0.721 235 K HN 0.148 nan 8.250 nan 0.000 0.447 236 K N -0.380 119.999 120.400 -0.035 0.000 2.032 236 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 236 K C 1.897 178.514 176.600 0.029 0.000 1.048 236 K CA 1.797 58.073 56.287 -0.019 0.000 0.927 236 K CB -0.295 32.198 32.500 -0.012 0.000 0.712 236 K HN 0.308 nan 8.250 nan 0.000 0.441 237 W N 1.451 122.725 121.300 -0.044 0.000 2.381 237 W HA -0.121 4.539 4.660 -0.001 0.000 0.301 237 W C 1.443 177.912 176.519 -0.083 0.000 1.205 237 W CA 1.242 58.551 57.345 -0.060 0.000 1.285 237 W CB -0.181 29.259 29.460 -0.034 0.000 1.133 237 W HN -0.003 nan 8.180 nan 0.000 0.521 238 I N 0.645 121.137 120.570 -0.129 0.000 2.127 238 I HA -0.395 3.775 4.170 -0.000 0.000 0.241 238 I C 2.513 178.348 176.117 -0.470 0.000 1.075 238 I CA 1.899 62.976 61.300 -0.372 0.000 1.334 238 I CB -0.803 37.160 38.000 -0.060 0.000 1.040 238 I HN 0.082 nan 8.210 nan 0.000 0.405 239 Q N 0.341 119.969 119.800 -0.286 0.000 2.170 239 Q HA -0.251 4.089 4.340 -0.000 0.000 0.203 239 Q C 2.190 177.997 176.000 -0.322 0.000 0.976 239 Q CA 1.356 56.997 55.803 -0.270 0.000 0.858 239 Q CB -0.128 28.519 28.738 -0.151 0.000 0.907 239 Q HN 0.417 nan 8.270 nan 0.000 0.433 240 K N 0.672 120.868 120.400 -0.339 0.000 2.001 240 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 240 K C 2.112 178.462 176.600 -0.417 0.000 1.048 240 K CA 1.431 57.525 56.287 -0.322 0.000 0.932 240 K CB -0.133 32.219 32.500 -0.245 0.000 0.715 240 K HN 0.196 nan 8.250 nan 0.000 0.437 241 V N 0.136 119.687 119.914 -0.605 0.000 2.515 241 V HA -0.126 3.993 4.120 -0.000 0.000 0.250 241 V C 1.902 177.677 176.094 -0.531 0.000 1.058 241 V CA 1.409 63.413 62.300 -0.493 0.000 1.064 241 V CB -0.329 31.058 31.823 -0.727 0.000 0.675 241 V HN 0.325 nan 8.190 nan 0.000 0.461 242 I N 0.520 120.616 120.570 -0.789 0.000 2.315 242 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 242 I C 2.308 178.186 176.117 -0.399 0.000 1.117 242 I CA 1.764 62.524 61.300 -0.900 0.000 1.404 242 I CB -0.440 36.938 38.000 -1.037 0.000 1.071 242 I HN 0.328 nan 8.210 nan 0.000 0.419 243 D N 0.177 120.379 120.400 -0.328 0.000 2.137 243 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 243 D C 2.034 178.209 176.300 -0.208 0.000 0.970 243 D CA 0.979 54.852 54.000 -0.212 0.000 0.837 243 D CB -0.182 40.503 40.800 -0.191 0.000 0.981 243 D HN 0.369 nan 8.370 nan 0.000 0.475 244 Q N -0.393 119.215 119.800 -0.319 0.000 2.016 244 Q HA -0.105 4.234 4.340 -0.000 0.000 0.200 244 Q C 1.037 176.751 176.000 -0.476 0.000 0.978 244 Q CA 1.070 56.590 55.803 -0.471 0.000 0.833 244 Q CB -0.046 28.243 28.738 -0.748 0.000 0.895 244 Q HN 0.191 nan 8.270 nan 0.000 0.427 245 F N 0.629 120.529 119.950 -0.083 0.000 2.664 245 F HA 0.336 4.863 4.527 -0.000 0.000 0.301 245 F C 0.949 176.850 175.800 0.167 0.000 1.126 245 F CA 0.451 58.483 58.000 0.053 0.000 1.373 245 F CB 0.097 39.124 39.000 0.045 0.000 1.042 245 F HN 0.206 nan 8.300 nan 0.000 0.535 246 G N 0.976 109.887 108.800 0.185 0.000 2.825 246 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.684 246 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.684 246 G C -0.274 174.852 174.900 0.376 0.000 1.528 246 G CA -0.853 44.368 45.100 0.202 0.000 0.963 246 G HN 0.339 nan 8.290 nan 0.000 0.577 247 E N 0.000 120.372 120.200 0.286 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.652 56.400 0.419 0.000 0.976 247 E CB 0.000 29.815 29.700 0.191 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440