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 2gix_1_A DATA FIRST_RESID 41 DATA SEQUENCE SHGRSRFVKK DGHCNVQFIN VGEKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXRN DATA SEQUENCE ETLVFSHNAV IAMRDGKLCL MWRVGNLQKS HLVEAHVRAQ LLKSRITSEG DATA SEQUENCE EYIPLDQIDI NVGFDSGIDR IFLVSPITIV HEIDEDSPLY DLSKQDIDNA DATA SEQUENCE DFEIVVILEG MVEATAMTKQ CRSSYLANEI LWGHRYEPVL FEEKHYYKVD DATA SEQUENCE YSRFHKTYEV PNTPLCSARD LAEKKYILSN 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.639 174.600 0.065 0.000 1.055 41 S CA 0.000 58.222 58.200 0.037 0.000 1.107 41 S CB 0.000 63.234 63.200 0.057 0.000 0.593 42 H N 0.144 119.212 119.070 -0.004 0.000 2.930 42 H HA 0.593 5.151 4.556 0.002 0.000 0.371 42 H C 0.186 175.554 175.328 0.067 0.000 1.169 42 H CA 0.119 56.180 56.048 0.021 0.000 1.157 42 H CB 1.742 31.521 29.762 0.029 0.000 1.789 42 H HN 0.663 nan 8.280 nan 0.000 0.547 43 G N 1.873 110.730 108.800 0.094 0.000 2.667 43 G HA2 0.009 3.970 3.960 0.002 0.000 0.250 43 G HA3 0.009 3.970 3.960 0.002 0.000 0.250 43 G C 0.744 175.846 174.900 0.337 0.000 1.212 43 G CA -0.450 44.791 45.100 0.235 0.000 0.874 43 G HN 0.778 nan 8.290 nan 0.000 0.561 44 R N -0.587 119.995 120.500 0.137 0.000 2.075 44 R HA -0.050 4.292 4.340 0.002 0.000 0.232 44 R C 1.300 177.687 176.300 0.145 0.000 1.126 44 R CA 1.259 57.414 56.100 0.091 0.000 0.963 44 R CB -0.391 29.894 30.300 -0.025 0.000 0.858 44 R HN 0.409 nan 8.270 nan 0.000 0.435 45 S N 0.440 116.218 115.700 0.130 0.000 2.554 45 S HA 0.206 4.677 4.470 0.002 0.000 0.278 45 S C -0.314 174.581 174.600 0.490 0.000 1.242 45 S CA -0.895 57.421 58.200 0.193 0.000 1.051 45 S CB 0.820 64.014 63.200 -0.011 0.000 0.986 45 S HN 0.392 nan 8.310 nan 0.000 0.502 46 R N 2.833 123.572 120.500 0.398 0.000 2.734 46 R HA 0.141 4.483 4.340 0.002 0.000 0.266 46 R C 0.351 177.003 176.300 0.586 0.000 1.044 46 R CA -0.173 56.205 56.100 0.464 0.000 1.128 46 R CB 0.047 30.503 30.300 0.259 0.000 1.010 46 R HN 0.662 nan 8.270 nan 0.000 0.461 47 F N 1.880 122.029 119.950 0.331 0.000 2.270 47 F HA 0.153 4.682 4.527 0.002 0.000 0.295 47 F C 0.198 176.101 175.800 0.170 0.000 1.087 47 F CA 0.443 58.536 58.000 0.155 0.000 1.365 47 F CB 0.751 39.725 39.000 -0.043 0.000 1.056 47 F HN 0.197 nan 8.300 nan 0.000 0.506 48 V N 2.748 122.812 119.914 0.250 0.000 2.444 48 V HA 0.242 4.363 4.120 0.002 0.000 0.294 48 V C -0.285 175.899 176.094 0.150 0.000 1.022 48 V CA -1.284 61.106 62.300 0.149 0.000 0.850 48 V CB 1.565 33.517 31.823 0.215 0.000 0.992 48 V HN -0.087 nan 8.190 nan 0.000 0.426 49 K N 3.089 123.572 120.400 0.139 0.000 2.180 49 K HA 0.335 4.657 4.320 0.002 0.000 0.251 49 K C 0.829 177.490 176.600 0.102 0.000 1.014 49 K CA -0.671 55.699 56.287 0.139 0.000 0.913 49 K CB 0.930 33.533 32.500 0.172 0.000 1.008 49 K HN 0.393 nan 8.250 nan 0.000 0.490 50 K N 1.481 121.929 120.400 0.080 0.000 2.152 50 K HA -0.170 4.151 4.320 0.002 0.000 0.206 50 K C 1.131 177.758 176.600 0.047 0.000 1.048 50 K CA 1.701 58.020 56.287 0.053 0.000 0.933 50 K CB -0.214 32.310 32.500 0.041 0.000 0.721 50 K HN 0.683 nan 8.250 nan 0.000 0.447 51 D N -0.910 119.527 120.400 0.062 0.000 2.336 51 D HA 0.019 4.660 4.640 0.002 0.000 0.229 51 D C 1.106 177.449 176.300 0.071 0.000 1.061 51 D CA 0.789 54.824 54.000 0.058 0.000 0.875 51 D CB 0.020 40.855 40.800 0.057 0.000 0.904 51 D HN 0.255 nan 8.370 nan 0.000 0.525 52 G N 0.074 108.918 108.800 0.072 0.000 2.234 52 G HA2 -0.349 3.612 3.960 0.002 0.000 0.260 52 G HA3 -0.349 3.612 3.960 0.002 0.000 0.260 52 G C 0.205 175.164 174.900 0.098 0.000 0.987 52 G CA 0.347 45.478 45.100 0.052 0.000 0.625 52 G HN 0.754 nan 8.290 nan 0.000 0.532 53 H N 0.906 120.015 119.070 0.064 0.000 3.070 53 H HA 0.409 4.966 4.556 0.002 0.000 0.313 53 H C 0.735 176.112 175.328 0.082 0.000 0.997 53 H CA 0.488 56.589 56.048 0.090 0.000 1.438 53 H CB 0.018 29.819 29.762 0.065 0.000 1.455 53 H HN 0.331 nan 8.280 nan 0.000 0.575 54 C N 5.815 124.860 119.300 -0.425 0.000 2.415 54 C HA 0.067 4.528 4.460 0.002 0.000 0.369 54 C C 1.190 175.842 174.990 -0.563 0.000 1.279 54 C CA -0.807 57.966 59.018 -0.409 0.000 1.886 54 C CB -0.624 26.941 27.740 -0.293 0.000 2.468 54 C HN 0.849 nan 8.230 nan 0.000 0.553 55 N N 2.284 120.823 118.700 -0.268 0.000 3.243 55 N HA 0.210 4.952 4.740 0.002 0.000 0.310 55 N C -0.713 174.831 175.510 0.057 0.000 1.313 55 N CA 0.218 53.284 53.050 0.027 0.000 1.204 55 N CB -0.093 38.514 38.487 0.200 0.000 1.483 55 N HN 0.525 nan 8.380 nan 0.000 0.553 56 V N 0.805 120.669 119.914 -0.084 0.000 2.709 56 V HA 0.394 4.515 4.120 0.002 0.000 0.308 56 V C -0.310 175.733 176.094 -0.085 0.000 1.062 56 V CA -0.965 61.278 62.300 -0.095 0.000 0.901 56 V CB 2.137 33.748 31.823 -0.354 0.000 1.003 56 V HN 0.273 nan 8.190 nan 0.000 0.425 57 Q N 2.978 122.750 119.800 -0.046 0.000 2.340 57 Q HA 0.589 4.930 4.340 0.002 0.000 0.268 57 Q C -1.989 173.957 176.000 -0.091 0.000 1.031 57 Q CA -0.563 55.224 55.803 -0.028 0.000 0.804 57 Q CB 1.840 30.533 28.738 -0.076 0.000 1.286 57 Q HN 0.597 nan 8.270 nan 0.000 0.448 58 F N 4.420 124.432 119.950 0.104 0.000 2.404 58 F HA 0.442 4.971 4.527 0.002 0.000 0.345 58 F C 0.405 176.281 175.800 0.128 0.000 1.110 58 F CA -0.636 57.454 58.000 0.151 0.000 1.130 58 F CB 0.948 40.006 39.000 0.098 0.000 1.129 58 F HN 0.462 nan 8.300 nan 0.000 0.500 59 I N -0.146 120.610 120.570 0.310 0.000 2.892 59 I HA 0.558 4.730 4.170 0.002 0.000 0.306 59 I C -0.241 176.012 176.117 0.227 0.000 1.078 59 I CA -1.098 60.330 61.300 0.214 0.000 1.032 59 I CB 1.985 40.079 38.000 0.156 0.000 1.229 59 I HN 0.573 nan 8.210 nan 0.000 0.435 60 N N 1.535 120.328 118.700 0.155 0.000 2.747 60 N HA -0.134 4.608 4.740 0.002 0.000 0.249 60 N C -0.274 175.324 175.510 0.147 0.000 1.107 60 N CA 1.094 54.230 53.050 0.144 0.000 0.707 60 N CB -1.541 37.043 38.487 0.161 0.000 1.054 60 N HN 0.761 nan 8.380 nan 0.000 0.555 61 V N -2.153 117.808 119.914 0.079 0.000 2.405 61 V HA 0.597 4.718 4.120 0.002 0.000 0.264 61 V C 1.971 178.036 176.094 -0.047 0.000 1.048 61 V CA 0.096 62.358 62.300 -0.063 0.000 0.966 61 V CB 0.867 32.564 31.823 -0.209 0.000 1.015 61 V HN 0.263 nan 8.190 nan 0.000 0.477 62 G N 3.434 112.219 108.800 -0.025 0.000 2.853 62 G HA2 0.071 4.032 3.960 0.002 0.000 0.234 62 G HA3 0.071 4.032 3.960 0.002 0.000 0.234 62 G C 0.699 175.591 174.900 -0.014 0.000 1.198 62 G CA 2.578 47.682 45.100 0.006 0.000 0.767 62 G HN 2.247 nan 8.290 nan 0.000 0.657 63 E N -3.927 116.244 120.200 -0.047 0.000 3.772 63 E HA 0.561 4.912 4.350 0.002 0.000 0.374 63 E C 0.336 176.902 176.600 -0.057 0.000 1.206 63 E CA 0.918 57.285 56.400 -0.054 0.000 1.554 63 E CB -1.307 28.376 29.700 -0.028 0.000 1.011 63 E HN 2.359 nan 8.360 nan 0.000 0.437 190 N N 1.192 119.868 118.700 -0.040 0.000 2.499 190 N HA 0.565 5.306 4.740 0.002 0.000 0.281 190 N C -0.155 175.332 175.510 -0.037 0.000 1.098 190 N CA 0.443 53.472 53.050 -0.034 0.000 0.979 190 N CB 0.489 38.964 38.487 -0.020 0.000 1.121 190 N HN 1.357 nan 8.380 nan 0.000 0.466 191 E N -0.469 119.705 120.200 -0.042 0.000 7.199 191 E HA -0.157 4.195 4.350 0.002 0.000 0.263 191 E C 0.623 177.171 176.600 -0.086 0.000 1.009 191 E CA 0.857 57.229 56.400 -0.046 0.000 1.473 191 E CB -1.663 28.027 29.700 -0.017 0.000 0.927 191 E HN 0.883 nan 8.360 nan 0.000 0.276 192 T N -0.723 113.763 114.554 -0.112 0.000 3.022 192 T HA 0.255 4.607 4.350 0.002 0.000 0.250 192 T C 0.871 175.453 174.700 -0.196 0.000 1.060 192 T CA -0.271 61.725 62.100 -0.174 0.000 1.013 192 T CB 0.269 69.027 68.868 -0.183 0.000 0.982 192 T HN 0.320 nan 8.240 nan 0.000 0.508 193 L N 2.067 123.203 121.223 -0.146 0.000 2.349 193 L HA 0.663 5.005 4.340 0.002 0.000 0.275 193 L C -0.307 176.468 176.870 -0.158 0.000 1.115 193 L CA -0.803 53.939 54.840 -0.164 0.000 0.820 193 L CB 1.401 43.380 42.059 -0.133 0.000 1.135 193 L HN 0.027 nan 8.230 nan 0.000 0.445 194 V N 3.885 123.673 119.914 -0.211 0.000 2.841 194 V HA 0.519 4.640 4.120 0.002 0.000 0.310 194 V C -1.090 174.992 176.094 -0.021 0.000 1.090 194 V CA -0.414 61.823 62.300 -0.105 0.000 0.930 194 V CB 2.207 33.894 31.823 -0.226 0.000 1.014 194 V HN 0.466 nan 8.190 nan 0.000 0.425 195 F N 3.533 123.664 119.950 0.301 0.000 2.458 195 F HA 0.594 5.122 4.527 0.002 0.000 0.330 195 F C 1.004 177.148 175.800 0.574 0.000 1.082 195 F CA -0.192 58.067 58.000 0.431 0.000 0.995 195 F CB 2.104 41.288 39.000 0.308 0.000 1.170 195 F HN 0.679 nan 8.300 nan 0.000 0.478 196 S N 0.198 116.280 115.700 0.636 0.000 2.563 196 S HA -0.022 4.449 4.470 0.002 0.000 0.284 196 S C 0.775 175.793 174.600 0.696 0.000 1.331 196 S CA -0.266 58.196 58.200 0.435 0.000 1.047 196 S CB 0.203 63.389 63.200 -0.023 0.000 0.859 196 S HN 0.788 nan 8.310 nan 0.000 0.514 197 H N 2.018 121.518 119.070 0.716 0.000 2.387 197 H HA -0.002 4.555 4.556 0.002 0.000 0.299 197 H C 0.354 175.951 175.328 0.449 0.000 1.090 197 H CA 1.380 57.650 56.048 0.370 0.000 1.332 197 H CB 0.049 29.869 29.762 0.097 0.000 1.386 197 H HN 0.624 nan 8.280 nan 0.000 0.516 198 N N -0.594 118.442 118.700 0.560 0.000 2.362 198 N HA 0.512 5.254 4.740 0.002 0.000 0.299 198 N C -1.153 174.423 175.510 0.111 0.000 1.170 198 N CA -0.413 52.853 53.050 0.360 0.000 0.825 198 N CB 2.047 40.627 38.487 0.155 0.000 1.299 198 N HN 0.173 nan 8.380 nan 0.000 0.502 199 A N 0.178 122.798 122.820 -0.334 0.000 2.269 199 A HA 0.820 5.141 4.320 0.002 0.000 0.327 199 A C -0.523 176.965 177.584 -0.161 0.000 1.112 199 A CA -0.552 51.260 52.037 -0.376 0.000 0.865 199 A CB 0.572 19.109 19.000 -0.773 0.000 1.227 199 A HN 0.562 nan 8.150 nan 0.000 0.498 200 V N -1.783 118.064 119.914 -0.112 0.000 3.007 200 V HA 0.793 4.915 4.120 0.002 0.000 0.311 200 V C -0.788 175.219 176.094 -0.146 0.000 1.120 200 V CA -0.712 61.476 62.300 -0.186 0.000 0.980 200 V CB 1.552 33.156 31.823 -0.365 0.000 1.033 200 V HN 0.716 nan 8.190 nan 0.000 0.429 201 I N 2.835 123.268 120.570 -0.228 0.000 2.406 201 I HA 0.902 5.073 4.170 0.002 0.000 0.290 201 I C 0.208 176.029 176.117 -0.492 0.000 0.999 201 I CA -0.338 60.725 61.300 -0.396 0.000 1.124 201 I CB 1.649 39.269 38.000 -0.634 0.000 1.289 201 I HN 1.168 nan 8.210 nan 0.000 0.441 202 A N 6.676 129.268 122.820 -0.380 0.000 2.599 202 A HA 0.769 5.090 4.320 0.002 0.000 0.290 202 A C -1.064 176.385 177.584 -0.224 0.000 1.101 202 A CA -0.761 51.091 52.037 -0.309 0.000 0.674 202 A CB 1.690 20.549 19.000 -0.236 0.000 1.277 202 A HN 0.468 nan 8.150 nan 0.000 0.419 203 M N 0.959 120.463 119.600 -0.159 0.000 2.217 203 M HA 0.410 4.891 4.480 0.002 0.000 0.354 203 M C 0.169 176.416 176.300 -0.087 0.000 1.225 203 M CA 0.441 55.680 55.300 -0.102 0.000 1.137 203 M CB 0.350 32.914 32.600 -0.060 0.000 1.576 203 M HN 0.691 nan 8.290 nan 0.000 0.461 204 R N 2.341 122.795 120.500 -0.076 0.000 2.518 204 R HA 0.166 4.508 4.340 0.002 0.000 0.296 204 R C -1.011 175.258 176.300 -0.052 0.000 1.080 204 R CA -0.234 55.827 56.100 -0.066 0.000 0.922 204 R CB 0.835 31.088 30.300 -0.078 0.000 1.184 204 R HN 0.762 nan 8.270 nan 0.000 0.445 205 D N 3.668 124.044 120.400 -0.041 0.000 2.704 205 D HA -0.201 4.440 4.640 0.002 0.000 0.232 205 D C 0.645 176.930 176.300 -0.025 0.000 1.183 205 D CA 1.996 55.977 54.000 -0.031 0.000 0.647 205 D CB -0.637 40.143 40.800 -0.032 0.000 1.013 205 D HN 1.108 nan 8.370 nan 0.000 0.415 206 G N -0.292 108.495 108.800 -0.021 0.000 2.179 206 G HA2 -0.342 3.620 3.960 0.002 0.000 0.260 206 G HA3 -0.342 3.620 3.960 0.002 0.000 0.260 206 G C 0.211 175.106 174.900 -0.009 0.000 0.977 206 G CA 0.753 45.847 45.100 -0.010 0.000 0.641 206 G HN 0.496 nan 8.290 nan 0.000 0.533 207 K N -0.633 119.752 120.400 -0.026 0.000 2.427 207 K HA 0.669 4.990 4.320 0.002 0.000 0.252 207 K C -0.727 175.841 176.600 -0.053 0.000 0.931 207 K CA -1.098 55.172 56.287 -0.028 0.000 0.793 207 K CB 2.459 34.937 32.500 -0.037 0.000 1.211 207 K HN 0.071 nan 8.250 nan 0.000 0.426 208 L N 2.829 124.023 121.223 -0.047 0.000 2.319 208 L HA 0.293 4.634 4.340 0.002 0.000 0.280 208 L C -1.204 175.599 176.870 -0.111 0.000 1.099 208 L CA 0.177 54.959 54.840 -0.097 0.000 0.828 208 L CB 0.364 42.382 42.059 -0.069 0.000 1.150 208 L HN 0.703 nan 8.230 nan 0.000 0.442 209 C N 4.866 124.079 119.300 -0.145 0.000 2.626 209 C HA 0.519 4.980 4.460 0.002 0.000 0.310 209 C C -0.350 174.590 174.990 -0.082 0.000 1.191 209 C CA -1.178 57.773 59.018 -0.111 0.000 1.517 209 C CB 1.425 29.101 27.740 -0.107 0.000 2.102 209 C HN 0.751 nan 8.230 nan 0.000 0.479 210 L N 3.756 125.012 121.223 0.055 0.000 2.276 210 L HA 0.703 5.044 4.340 0.002 0.000 0.286 210 L C -0.420 176.560 176.870 0.184 0.000 1.061 210 L CA 0.546 55.487 54.840 0.168 0.000 0.807 210 L CB 0.196 42.477 42.059 0.370 0.000 1.177 210 L HN 0.723 nan 8.230 nan 0.000 0.429 211 M N 4.920 124.610 119.600 0.151 0.000 2.572 211 M HA 0.586 5.067 4.480 0.002 0.000 0.299 211 M C -1.585 174.902 176.300 0.311 0.000 1.205 211 M CA -0.395 54.937 55.300 0.052 0.000 0.876 211 M CB 2.189 34.800 32.600 0.017 0.000 1.728 211 M HN 0.735 nan 8.290 nan 0.000 0.458 212 W N -0.217 121.137 121.300 0.091 0.000 3.075 212 W HA 0.790 5.451 4.660 0.002 0.000 0.334 212 W C -1.776 174.705 176.519 -0.063 0.000 1.243 212 W CA -0.941 56.437 57.345 0.055 0.000 1.170 212 W CB 1.003 30.477 29.460 0.022 0.000 1.452 212 W HN 0.611 nan 8.180 nan 0.000 0.572 213 R N 1.666 122.138 120.500 -0.046 0.000 2.589 213 R HA 0.788 5.129 4.340 0.002 0.000 0.293 213 R C -1.963 174.379 176.300 0.070 0.000 0.963 213 R CA -0.817 55.071 56.100 -0.353 0.000 0.905 213 R CB 2.286 31.911 30.300 -1.125 0.000 1.144 213 R HN 0.668 nan 8.270 nan 0.000 0.459 214 V N 3.009 122.945 119.914 0.037 0.000 2.735 214 V HA 0.854 4.976 4.120 0.002 0.000 0.310 214 V C -0.614 175.562 176.094 0.138 0.000 1.061 214 V CA -0.261 62.058 62.300 0.031 0.000 0.913 214 V CB 2.002 33.710 31.823 -0.191 0.000 1.005 214 V HN 0.961 nan 8.190 nan 0.000 0.428 215 G N 2.914 111.778 108.800 0.107 0.000 2.619 215 G HA2 0.493 4.455 3.960 0.002 0.000 0.296 215 G HA3 0.493 4.455 3.960 0.002 0.000 0.296 215 G C -1.634 173.228 174.900 -0.064 0.000 1.334 215 G CA -0.702 44.457 45.100 0.098 0.000 0.934 215 G HN 0.647 nan 8.290 nan 0.000 0.476 216 N N 0.734 119.418 118.700 -0.026 0.000 2.448 216 N HA 0.352 5.094 4.740 0.002 0.000 0.279 216 N C 0.191 175.515 175.510 -0.310 0.000 1.025 216 N CA -0.663 52.296 53.050 -0.151 0.000 0.898 216 N CB 1.662 40.087 38.487 -0.104 0.000 1.303 216 N HN 0.276 nan 8.380 nan 0.000 0.495 217 L N 1.671 122.642 121.223 -0.421 0.000 2.728 217 L HA 0.271 4.613 4.340 0.002 0.000 0.238 217 L C 0.979 177.571 176.870 -0.463 0.000 1.143 217 L CA -0.113 54.365 54.840 -0.603 0.000 0.937 217 L CB 0.042 41.735 42.059 -0.610 0.000 1.225 217 L HN 0.445 nan 8.230 nan 0.000 0.507 218 Q N 0.467 120.063 119.800 -0.340 0.000 2.624 218 Q HA -0.074 4.267 4.340 0.002 0.000 0.256 218 Q C 0.682 176.520 176.000 -0.271 0.000 1.119 218 Q CA 0.621 56.273 55.803 -0.251 0.000 0.995 218 Q CB 0.626 29.256 28.738 -0.180 0.000 1.318 218 Q HN 0.153 nan 8.270 nan 0.000 0.534 219 K N -0.285 120.004 120.400 -0.184 0.000 2.444 219 K HA 0.115 4.436 4.320 0.002 0.000 0.193 219 K C 0.194 176.720 176.600 -0.123 0.000 1.024 219 K CA 0.066 56.267 56.287 -0.144 0.000 1.077 219 K CB 0.545 32.990 32.500 -0.091 0.000 0.833 219 K HN 0.204 nan 8.250 nan 0.000 0.517 220 S N -0.655 114.959 115.700 -0.142 0.000 2.627 220 S HA 0.300 4.771 4.470 0.002 0.000 0.283 220 S C -1.245 173.260 174.600 -0.159 0.000 1.127 220 S CA -0.852 57.295 58.200 -0.088 0.000 0.863 220 S CB 0.766 63.957 63.200 -0.016 0.000 1.121 220 S HN 0.153 nan 8.310 nan 0.000 0.479 221 H N 0.787 119.872 119.070 0.026 0.000 2.690 221 H HA 0.368 4.925 4.556 0.002 0.000 0.365 221 H C -0.338 175.021 175.328 0.051 0.000 1.142 221 H CA -0.054 56.026 56.048 0.054 0.000 1.417 221 H CB 0.484 30.318 29.762 0.119 0.000 1.446 221 H HN 0.209 nan 8.280 nan 0.000 0.599 222 L N 3.738 125.064 121.223 0.172 0.000 2.255 222 L HA 0.238 4.580 4.340 0.002 0.000 0.289 222 L C -1.004 175.970 176.870 0.173 0.000 1.046 222 L CA -0.246 54.668 54.840 0.124 0.000 0.816 222 L CB 0.337 42.438 42.059 0.071 0.000 1.197 222 L HN 0.374 nan 8.230 nan 0.000 0.427 223 V N 5.112 125.113 119.914 0.146 0.000 2.607 223 V HA 0.212 4.334 4.120 0.002 0.000 0.289 223 V C 0.543 176.719 176.094 0.136 0.000 1.053 223 V CA -0.644 61.738 62.300 0.137 0.000 0.996 223 V CB 0.921 32.804 31.823 0.101 0.000 0.995 223 V HN 0.872 nan 8.190 nan 0.000 0.476 224 E N 1.020 121.299 120.200 0.132 0.000 2.228 224 E HA -0.239 4.112 4.350 0.002 0.000 0.213 224 E C 0.320 177.065 176.600 0.241 0.000 1.282 224 E CA 0.379 56.865 56.400 0.144 0.000 0.707 224 E CB -0.791 28.970 29.700 0.102 0.000 1.150 224 E HN 0.908 nan 8.360 nan 0.000 0.362 225 A N 1.584 124.541 122.820 0.227 0.000 2.354 225 A HA 0.552 4.873 4.320 0.002 0.000 0.269 225 A C 0.003 177.767 177.584 0.301 0.000 1.109 225 A CA 0.291 52.463 52.037 0.225 0.000 0.800 225 A CB 0.253 19.344 19.000 0.152 0.000 1.045 225 A HN 0.507 nan 8.150 nan 0.000 0.489 226 H N -1.843 117.301 119.070 0.123 0.000 3.064 226 H HA 0.627 5.184 4.556 0.002 0.000 0.352 226 H C -0.948 174.480 175.328 0.168 0.000 1.260 226 H CA -0.810 55.322 56.048 0.141 0.000 1.160 226 H CB 0.939 30.789 29.762 0.147 0.000 1.879 226 H HN 0.755 nan 8.280 nan 0.000 0.544 227 V N 0.100 120.122 119.914 0.179 0.000 2.881 227 V HA 0.847 4.968 4.120 0.002 0.000 0.316 227 V C -0.167 176.075 176.094 0.248 0.000 1.070 227 V CA -0.958 61.465 62.300 0.205 0.000 0.976 227 V CB 1.846 33.843 31.823 0.291 0.000 1.038 227 V HN 0.977 nan 8.190 nan 0.000 0.446 228 R N 1.187 121.833 120.500 0.244 0.000 2.781 228 R HA 0.928 5.270 4.340 0.002 0.000 0.269 228 R C -1.146 175.274 176.300 0.200 0.000 1.025 228 R CA -0.361 55.864 56.100 0.208 0.000 0.914 228 R CB 2.366 32.733 30.300 0.112 0.000 1.236 228 R HN 1.197 nan 8.270 nan 0.000 0.465 229 A N 1.079 123.974 122.820 0.125 0.000 2.549 229 A HA 0.581 4.902 4.320 0.002 0.000 0.297 229 A C -1.609 175.934 177.584 -0.068 0.000 1.061 229 A CA -0.666 51.352 52.037 -0.032 0.000 0.690 229 A CB 2.118 21.063 19.000 -0.092 0.000 1.287 229 A HN 0.570 nan 8.150 nan 0.000 0.402 230 Q N 0.481 120.211 119.800 -0.116 0.000 2.359 230 Q HA 0.519 4.860 4.340 0.002 0.000 0.274 230 Q C -1.447 174.492 176.000 -0.103 0.000 1.074 230 Q CA -0.687 55.059 55.803 -0.095 0.000 0.810 230 Q CB 2.989 31.682 28.738 -0.075 0.000 1.342 230 Q HN 0.723 nan 8.270 nan 0.000 0.427 231 L N 3.235 124.400 121.223 -0.097 0.000 2.290 231 L HA 0.391 4.732 4.340 0.002 0.000 0.284 231 L C -1.327 175.517 176.870 -0.044 0.000 1.078 231 L CA -0.265 54.529 54.840 -0.076 0.000 0.815 231 L CB 0.429 42.403 42.059 -0.143 0.000 1.162 231 L HN 0.481 nan 8.230 nan 0.000 0.435 232 L N 6.791 128.011 121.223 -0.005 0.000 2.272 232 L HA 0.537 4.878 4.340 0.002 0.000 0.289 232 L C -0.427 176.462 176.870 0.030 0.000 1.032 232 L CA -0.552 54.288 54.840 -0.000 0.000 0.810 232 L CB 0.942 42.998 42.059 -0.006 0.000 1.205 232 L HN 0.653 nan 8.230 nan 0.000 0.422 233 K N 1.073 121.482 120.400 0.014 0.000 2.555 233 K HA 0.609 4.930 4.320 0.002 0.000 0.279 233 K C -0.880 175.732 176.600 0.018 0.000 0.986 233 K CA -0.863 55.445 56.287 0.035 0.000 0.880 233 K CB 1.735 34.261 32.500 0.043 0.000 1.474 233 K HN 0.420 nan 8.250 nan 0.000 0.433 234 S N 0.382 116.109 115.700 0.045 0.000 2.632 234 S HA 0.620 5.092 4.470 0.002 0.000 0.271 234 S C -0.164 174.467 174.600 0.052 0.000 1.260 234 S CA -0.723 57.505 58.200 0.046 0.000 1.010 234 S CB 0.857 64.149 63.200 0.152 0.000 0.965 234 S HN 0.888 nan 8.310 nan 0.000 0.534 235 R N -0.185 120.338 120.500 0.039 0.000 2.752 235 R HA 0.643 4.985 4.340 0.002 0.000 0.271 235 R C -1.819 174.529 176.300 0.080 0.000 1.026 235 R CA -1.043 55.090 56.100 0.055 0.000 0.901 235 R CB 0.767 31.079 30.300 0.021 0.000 1.243 235 R HN 0.503 nan 8.270 nan 0.000 0.463 236 I N 2.213 122.831 120.570 0.079 0.000 2.406 236 I HA 0.244 4.416 4.170 0.002 0.000 0.290 236 I C 0.726 176.870 176.117 0.045 0.000 0.999 236 I CA -0.558 60.791 61.300 0.082 0.000 1.124 236 I CB 1.383 39.432 38.000 0.082 0.000 1.289 236 I HN 0.907 nan 8.210 nan 0.000 0.441 237 T N 1.464 116.040 114.554 0.035 0.000 2.813 237 T HA 0.098 4.449 4.350 0.002 0.000 0.297 237 T C 1.431 176.144 174.700 0.023 0.000 1.036 237 T CA 0.051 62.163 62.100 0.021 0.000 1.044 237 T CB 0.732 69.608 68.868 0.013 0.000 0.993 237 T HN 0.680 nan 8.240 nan 0.000 0.535 238 S N 0.146 115.856 115.700 0.016 0.000 2.419 238 S HA -0.147 4.324 4.470 0.002 0.000 0.235 238 S C 1.330 175.939 174.600 0.015 0.000 1.019 238 S CA 1.073 59.282 58.200 0.015 0.000 0.982 238 S CB -0.690 62.517 63.200 0.011 0.000 0.789 238 S HN 0.810 nan 8.310 nan 0.000 0.490 239 E N 1.128 121.338 120.200 0.015 0.000 2.502 239 E HA 0.342 4.693 4.350 0.002 0.000 0.194 239 E C 1.333 177.945 176.600 0.021 0.000 1.062 239 E CA 0.513 56.922 56.400 0.015 0.000 0.867 239 E CB -0.476 29.232 29.700 0.013 0.000 0.888 239 E HN 0.677 nan 8.360 nan 0.000 0.510 240 G N 1.127 109.943 108.800 0.027 0.000 2.141 240 G HA2 -0.358 3.604 3.960 0.002 0.000 0.242 240 G HA3 -0.358 3.604 3.960 0.002 0.000 0.242 240 G C 0.012 174.944 174.900 0.054 0.000 0.982 240 G CA 0.215 45.337 45.100 0.036 0.000 0.662 240 G HN 0.362 nan 8.290 nan 0.000 0.527 241 E N -0.064 120.167 120.200 0.051 0.000 2.289 241 E HA 0.476 4.827 4.350 0.002 0.000 0.278 241 E C -0.357 176.307 176.600 0.107 0.000 1.032 241 E CA -1.056 55.382 56.400 0.064 0.000 0.854 241 E CB 0.371 30.088 29.700 0.028 0.000 1.046 241 E HN 0.346 nan 8.360 nan 0.000 0.409 242 Y N 5.762 126.061 120.300 -0.000 0.000 2.350 242 Y HA 0.344 4.895 4.550 0.002 0.000 0.340 242 Y C -0.885 175.014 175.900 -0.001 0.000 1.006 242 Y CA -0.751 57.349 58.100 -0.000 0.000 1.166 242 Y CB 0.459 38.919 38.460 -0.000 0.000 1.168 242 Y HN 0.405 nan 8.280 nan 0.000 0.502 243 I N 10.260 130.593 120.570 -0.396 0.000 2.330 243 I HA 0.242 4.414 4.170 0.002 0.000 0.286 243 I C -1.811 173.916 176.117 -0.650 0.000 1.025 243 I CA -2.088 58.944 61.300 -0.447 0.000 1.197 243 I CB 1.635 39.524 38.000 -0.185 0.000 1.358 243 I HN 0.562 nan 8.210 nan 0.000 0.467 244 P HA -0.094 nan 4.420 nan 0.000 0.218 244 P C -0.087 177.106 177.300 -0.179 0.000 1.149 244 P CA 0.936 63.729 63.100 -0.511 0.000 0.817 244 P CB 0.288 31.805 31.700 -0.305 0.000 0.785 245 L N -0.386 120.740 121.223 -0.160 0.000 2.504 245 L HA 0.480 4.822 4.340 0.002 0.000 0.265 245 L C -1.622 175.200 176.870 -0.080 0.000 0.975 245 L CA -0.983 53.807 54.840 -0.084 0.000 0.864 245 L CB 1.374 43.396 42.059 -0.062 0.000 1.212 245 L HN -0.361 nan 8.230 nan 0.000 0.416 246 D N 3.311 123.675 120.400 -0.061 0.000 2.280 246 D HA 0.361 5.003 4.640 0.002 0.000 0.236 246 D C -0.913 175.361 176.300 -0.044 0.000 1.082 246 D CA 0.105 54.073 54.000 -0.053 0.000 0.834 246 D CB 1.143 41.916 40.800 -0.044 0.000 1.100 246 D HN 0.575 nan 8.370 nan 0.000 0.486 247 Q N 3.414 123.186 119.800 -0.047 0.000 2.400 247 Q HA 0.437 4.779 4.340 0.002 0.000 0.255 247 Q C -0.354 175.617 176.000 -0.049 0.000 1.008 247 Q CA -0.448 55.327 55.803 -0.047 0.000 0.841 247 Q CB 1.808 30.518 28.738 -0.048 0.000 1.220 247 Q HN 0.467 nan 8.270 nan 0.000 0.474 248 I N 2.486 123.024 120.570 -0.053 0.000 2.307 248 I HA 0.174 4.345 4.170 0.002 0.000 0.289 248 I C -0.047 176.034 176.117 -0.060 0.000 1.021 248 I CA -0.681 60.587 61.300 -0.053 0.000 1.224 248 I CB 1.008 38.974 38.000 -0.057 0.000 1.376 248 I HN 0.397 nan 8.210 nan 0.000 0.470 249 D N 7.391 127.761 120.400 -0.050 0.000 2.424 249 D HA 0.246 4.887 4.640 0.002 0.000 0.244 249 D C -0.052 176.225 176.300 -0.039 0.000 1.134 249 D CA 0.529 54.502 54.000 -0.045 0.000 0.881 249 D CB 1.805 42.576 40.800 -0.047 0.000 1.191 249 D HN 0.345 nan 8.370 nan 0.000 0.445 250 I N 2.601 123.143 120.570 -0.047 0.000 2.354 250 I HA 0.017 4.189 4.170 0.002 0.000 0.292 250 I C 0.536 176.685 176.117 0.054 0.000 0.989 250 I CA -0.770 60.470 61.300 -0.100 0.000 1.188 250 I CB 1.256 39.106 38.000 -0.251 0.000 1.342 250 I HN 0.143 nan 8.210 nan 0.000 0.457 251 N N 6.435 125.240 118.700 0.175 0.000 2.427 251 N HA 0.045 4.786 4.740 0.002 0.000 0.269 251 N C 0.093 175.806 175.510 0.339 0.000 1.235 251 N CA 0.051 53.258 53.050 0.261 0.000 0.934 251 N CB 0.916 39.544 38.487 0.235 0.000 1.121 251 N HN 0.445 nan 8.380 nan 0.000 0.480 252 V N 1.031 121.100 119.914 0.257 0.000 2.991 252 V HA 0.574 4.695 4.120 0.002 0.000 0.355 252 V C 1.020 177.212 176.094 0.164 0.000 1.384 252 V CA 0.047 62.474 62.300 0.210 0.000 1.171 252 V CB -0.023 31.941 31.823 0.235 0.000 1.190 252 V HN 0.669 nan 8.190 nan 0.000 0.540 253 G N 0.271 109.171 108.800 0.166 0.000 2.148 253 G HA2 -0.320 3.641 3.960 0.002 0.000 0.203 253 G HA3 -0.320 3.641 3.960 0.002 0.000 0.203 253 G C 0.291 175.277 174.900 0.142 0.000 0.993 253 G CA 0.271 45.443 45.100 0.120 0.000 0.661 253 G HN 0.653 nan 8.290 nan 0.000 0.518 254 F N 1.835 121.828 119.950 0.071 0.000 2.087 254 F HA -0.088 4.440 4.527 0.001 0.000 0.299 254 F C 2.048 177.870 175.800 0.038 0.000 1.100 254 F CA 2.550 60.587 58.000 0.061 0.000 1.226 254 F CB 0.044 39.083 39.000 0.065 0.000 0.983 254 F HN 0.199 nan 8.300 nan 0.000 0.479 255 D N -0.671 119.719 120.400 -0.017 0.000 2.264 255 D HA -0.098 4.544 4.640 0.002 0.000 0.208 255 D C 2.199 178.398 176.300 -0.167 0.000 0.966 255 D CA 1.513 55.439 54.000 -0.124 0.000 0.864 255 D CB -0.176 40.652 40.800 0.046 0.000 0.933 255 D HN 0.448 nan 8.370 nan 0.000 0.499 256 S N -1.628 114.004 115.700 -0.113 0.000 2.539 256 S HA 0.365 4.836 4.470 0.002 0.000 0.221 256 S C 1.591 176.126 174.600 -0.110 0.000 0.987 256 S CA 0.441 58.582 58.200 -0.097 0.000 0.929 256 S CB 1.082 64.253 63.200 -0.048 0.000 0.832 256 S HN 0.213 nan 8.310 nan 0.000 0.492 257 G N 2.616 111.327 108.800 -0.149 0.000 2.157 257 G HA2 -0.274 3.687 3.960 0.002 0.000 0.248 257 G HA3 -0.274 3.687 3.960 0.002 0.000 0.248 257 G C 0.518 175.403 174.900 -0.025 0.000 0.979 257 G CA 0.239 45.272 45.100 -0.111 0.000 0.650 257 G HN 1.057 nan 8.290 nan 0.000 0.529 258 I N -1.051 119.517 120.570 -0.003 0.000 3.812 258 I HA 0.231 4.403 4.170 0.002 0.000 0.320 258 I C 1.654 177.810 176.117 0.065 0.000 1.276 258 I CA 0.769 62.084 61.300 0.026 0.000 1.164 258 I CB -0.115 37.891 38.000 0.009 0.000 1.009 258 I HN 0.108 nan 8.210 nan 0.000 0.431 259 D N 1.647 122.112 120.400 0.108 0.000 2.347 259 D HA -0.114 4.528 4.640 0.002 0.000 0.215 259 D C 0.648 177.066 176.300 0.197 0.000 0.976 259 D CA 0.204 54.311 54.000 0.178 0.000 0.884 259 D CB -0.088 40.878 40.800 0.276 0.000 0.915 259 D HN 0.462 nan 8.370 nan 0.000 0.526 260 R N 0.809 121.399 120.500 0.151 0.000 2.308 260 R HA 0.570 4.911 4.340 0.002 0.000 0.305 260 R C 0.273 176.656 176.300 0.139 0.000 1.053 260 R CA -0.437 55.760 56.100 0.162 0.000 0.957 260 R CB 1.460 31.822 30.300 0.102 0.000 1.022 260 R HN 0.235 nan 8.270 nan 0.000 0.461 261 I N -1.199 119.470 120.570 0.164 0.000 2.934 261 I HA 0.534 4.705 4.170 0.002 0.000 0.306 261 I C -1.167 175.092 176.117 0.236 0.000 1.110 261 I CA -1.147 60.246 61.300 0.155 0.000 1.019 261 I CB 2.105 40.167 38.000 0.104 0.000 1.227 261 I HN 0.395 nan 8.210 nan 0.000 0.434 262 F N 6.365 126.353 119.950 0.063 0.000 2.311 262 F HA 0.575 5.103 4.527 0.002 0.000 0.371 262 F C -1.405 174.459 175.800 0.107 0.000 1.083 262 F CA -1.427 56.624 58.000 0.085 0.000 1.113 262 F CB 1.331 40.376 39.000 0.074 0.000 1.349 262 F HN 0.467 nan 8.300 nan 0.000 0.470 263 L N 7.941 129.101 121.223 -0.106 0.000 2.270 263 L HA 0.455 4.797 4.340 0.002 0.000 0.286 263 L C -0.619 176.117 176.870 -0.224 0.000 1.059 263 L CA 0.213 54.974 54.840 -0.131 0.000 0.839 263 L CB 0.709 42.754 42.059 -0.024 0.000 1.221 263 L HN 0.563 nan 8.230 nan 0.000 0.431 264 V N 2.250 122.015 119.914 -0.250 0.000 2.939 264 V HA 0.293 4.415 4.120 0.002 0.000 0.228 264 V C 0.877 177.047 176.094 0.127 0.000 1.162 264 V CA 0.498 62.738 62.300 -0.101 0.000 1.222 264 V CB 0.421 32.141 31.823 -0.172 0.000 1.053 264 V HN 0.687 nan 8.190 nan 0.000 0.504 265 S N 0.858 116.637 115.700 0.130 0.000 2.586 265 S HA 0.391 4.862 4.470 0.002 0.000 0.274 265 S C -2.540 172.088 174.600 0.047 0.000 1.281 265 S CA -1.221 57.043 58.200 0.106 0.000 1.035 265 S CB 0.975 64.220 63.200 0.075 0.000 0.962 265 S HN 0.143 nan 8.310 nan 0.000 0.512 266 P HA 0.081 nan 4.420 nan 0.000 0.263 266 P C -0.948 176.314 177.300 -0.063 0.000 1.175 266 P CA 0.585 63.710 63.100 0.041 0.000 0.761 266 P CB 0.139 31.880 31.700 0.068 0.000 0.794 267 I N 2.237 122.766 120.570 -0.068 0.000 2.412 267 I HA 0.174 4.345 4.170 0.002 0.000 0.296 267 I C 0.390 176.393 176.117 -0.189 0.000 0.987 267 I CA -0.422 60.806 61.300 -0.120 0.000 1.180 267 I CB 1.662 39.611 38.000 -0.085 0.000 1.340 267 I HN 0.141 nan 8.210 nan 0.000 0.455 268 T N 6.706 121.128 114.554 -0.221 0.000 2.723 268 T HA 0.363 4.714 4.350 0.002 0.000 0.297 268 T C 0.218 174.742 174.700 -0.292 0.000 0.925 268 T CA -0.334 61.604 62.100 -0.269 0.000 1.030 268 T CB -0.029 68.731 68.868 -0.181 0.000 0.905 268 T HN 0.156 nan 8.240 nan 0.000 0.502 269 I N 4.113 124.403 120.570 -0.467 0.000 2.474 269 I HA 0.245 4.417 4.170 0.002 0.000 0.287 269 I C 0.239 175.924 176.117 -0.720 0.000 1.048 269 I CA -0.480 60.443 61.300 -0.628 0.000 1.383 269 I CB 0.953 38.404 38.000 -0.914 0.000 1.412 269 I HN 0.273 nan 8.210 nan 0.000 0.531 270 V N 6.293 125.937 119.914 -0.450 0.000 2.409 270 V HA 0.206 4.327 4.120 0.002 0.000 0.291 270 V C -0.401 175.601 176.094 -0.152 0.000 1.020 270 V CA -0.702 61.427 62.300 -0.284 0.000 0.848 270 V CB 1.508 33.232 31.823 -0.166 0.000 0.990 270 V HN 0.708 nan 8.190 nan 0.000 0.430 271 H N 3.495 122.474 119.070 -0.151 0.000 2.623 271 H HA 0.374 4.931 4.556 0.002 0.000 0.299 271 H C 0.019 175.357 175.328 0.016 0.000 1.052 271 H CA -0.345 55.714 56.048 0.019 0.000 1.231 271 H CB 0.881 30.766 29.762 0.205 0.000 1.389 271 H HN 0.753 nan 8.280 nan 0.000 0.469 272 E N 5.481 125.452 120.200 -0.382 0.000 2.351 272 E HA 0.072 4.423 4.350 0.002 0.000 0.266 272 E C -0.373 175.881 176.600 -0.577 0.000 1.031 272 E CA -0.352 55.832 56.400 -0.361 0.000 0.911 272 E CB 0.447 30.028 29.700 -0.198 0.000 0.986 272 E HN 0.687 nan 8.360 nan 0.000 0.446 273 I N 6.303 126.686 120.570 -0.313 0.000 2.260 273 I HA 0.039 4.211 4.170 0.002 0.000 0.297 273 I C 0.207 176.330 176.117 0.011 0.000 1.143 273 I CA -0.318 60.906 61.300 -0.127 0.000 1.271 273 I CB -0.229 37.804 38.000 0.055 0.000 1.461 273 I HN 0.523 nan 8.210 nan 0.000 0.530 274 D N 4.809 125.162 120.400 -0.078 0.000 2.595 274 D HA 0.100 4.742 4.640 0.002 0.000 0.268 274 D C 1.129 177.118 176.300 -0.519 0.000 1.181 274 D CA -0.590 53.327 54.000 -0.139 0.000 1.085 274 D CB 0.350 41.063 40.800 -0.144 0.000 1.186 274 D HN 0.352 nan 8.370 nan 0.000 0.621 275 E N -0.134 119.554 120.200 -0.853 0.000 2.204 275 E HA -0.208 4.144 4.350 0.002 0.000 0.195 275 E C 0.149 176.402 176.600 -0.579 0.000 0.990 275 E CA 1.169 56.783 56.400 -1.309 0.000 0.821 275 E CB -0.432 28.824 29.700 -0.740 0.000 0.750 275 E HN 0.437 nan 8.360 nan 0.000 0.477 276 D N 1.000 121.225 120.400 -0.293 0.000 2.340 276 D HA 0.016 4.658 4.640 0.002 0.000 0.220 276 D C 0.345 176.633 176.300 -0.020 0.000 1.039 276 D CA 0.235 54.166 54.000 -0.116 0.000 0.866 276 D CB 0.264 41.026 40.800 -0.063 0.000 0.913 276 D HN 0.069 nan 8.370 nan 0.000 0.523 277 S N 1.133 116.836 115.700 0.005 0.000 2.565 277 S HA 0.190 4.661 4.470 0.002 0.000 0.274 277 S C -1.656 173.022 174.600 0.130 0.000 1.309 277 S CA -1.353 56.946 58.200 0.166 0.000 1.043 277 S CB 1.630 64.999 63.200 0.282 0.000 0.939 277 S HN -0.226 nan 8.310 nan 0.000 0.504 278 P HA -0.023 nan 4.420 nan 0.000 0.223 278 P C 0.617 177.923 177.300 0.011 0.000 1.144 278 P CA 1.023 64.124 63.100 0.002 0.000 0.783 278 P CB 0.015 31.657 31.700 -0.097 0.000 0.771 279 L N -3.658 117.620 121.223 0.092 0.000 2.607 279 L HA 0.103 4.444 4.340 0.002 0.000 0.228 279 L C 2.007 178.997 176.870 0.199 0.000 1.123 279 L CA -0.053 54.850 54.840 0.105 0.000 0.890 279 L CB -0.691 41.453 42.059 0.143 0.000 1.103 279 L HN -0.078 nan 8.230 nan 0.000 0.468 280 Y N 1.899 122.237 120.300 0.062 0.000 2.139 280 Y HA -0.301 4.251 4.550 0.002 0.000 0.282 280 Y C 1.907 177.847 175.900 0.067 0.000 1.179 280 Y CA 1.548 59.682 58.100 0.058 0.000 1.161 280 Y CB -0.067 38.414 38.460 0.036 0.000 0.970 280 Y HN 0.224 nan 8.280 nan 0.000 0.511 281 D N 0.317 120.731 120.400 0.023 0.000 2.336 281 D HA 0.111 4.752 4.640 0.002 0.000 0.228 281 D C -0.432 175.870 176.300 0.003 0.000 1.120 281 D CA 0.246 54.206 54.000 -0.067 0.000 0.839 281 D CB -0.105 40.684 40.800 -0.019 0.000 0.932 281 D HN 0.231 nan 8.370 nan 0.000 0.509 282 L N 1.338 122.608 121.223 0.078 0.000 2.287 282 L HA 0.210 4.551 4.340 0.002 0.000 0.287 282 L C 0.934 177.895 176.870 0.152 0.000 1.022 282 L CA -0.520 54.394 54.840 0.124 0.000 0.814 282 L CB 1.658 43.835 42.059 0.196 0.000 1.217 282 L HN -0.119 nan 8.230 nan 0.000 0.420 283 S N 2.297 117.986 115.700 -0.018 0.000 2.713 283 S HA 0.251 4.722 4.470 0.002 0.000 0.277 283 S C 0.907 175.127 174.600 -0.632 0.000 1.168 283 S CA -0.682 57.363 58.200 -0.258 0.000 0.994 283 S CB 1.779 64.850 63.200 -0.215 0.000 1.054 283 S HN 0.703 nan 8.310 nan 0.000 0.555 284 K N -0.189 119.430 120.400 -1.301 0.000 2.097 284 K HA -0.140 4.181 4.320 0.002 0.000 0.206 284 K C 2.080 178.374 176.600 -0.509 0.000 1.049 284 K CA 1.141 56.620 56.287 -1.347 0.000 0.933 284 K CB -0.329 31.225 32.500 -1.575 0.000 0.717 284 K HN 0.644 nan 8.250 nan 0.000 0.442 285 Q N 1.011 120.583 119.800 -0.380 0.000 2.020 285 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 285 Q C 1.668 177.594 176.000 -0.123 0.000 0.982 285 Q CA 1.745 57.428 55.803 -0.200 0.000 0.838 285 Q CB -0.217 28.424 28.738 -0.162 0.000 0.899 285 Q HN 0.398 nan 8.270 nan 0.000 0.423 286 D N 0.427 120.764 120.400 -0.104 0.000 2.106 286 D HA -0.190 4.451 4.640 0.002 0.000 0.191 286 D C 1.989 178.311 176.300 0.037 0.000 0.997 286 D CA 1.063 55.054 54.000 -0.015 0.000 0.834 286 D CB -0.294 40.518 40.800 0.019 0.000 0.956 286 D HN 0.249 nan 8.370 nan 0.000 0.448 287 I N 1.484 122.088 120.570 0.056 0.000 2.208 287 I HA -0.226 3.946 4.170 0.002 0.000 0.245 287 I C 1.695 177.810 176.117 -0.003 0.000 1.097 287 I CA 1.226 62.594 61.300 0.113 0.000 1.363 287 I CB -1.036 37.101 38.000 0.228 0.000 1.051 287 I HN -0.042 nan 8.210 nan 0.000 0.413 288 D N 1.119 121.496 120.400 -0.037 0.000 2.265 288 D HA -0.152 4.489 4.640 0.002 0.000 0.208 288 D C 1.352 177.623 176.300 -0.047 0.000 0.977 288 D CA 1.009 54.979 54.000 -0.050 0.000 0.871 288 D CB -0.211 40.550 40.800 -0.065 0.000 0.925 288 D HN 0.416 nan 8.370 nan 0.000 0.485 289 N N -0.405 118.275 118.700 -0.034 0.000 2.200 289 N HA 0.208 4.949 4.740 0.002 0.000 0.224 289 N C -0.121 175.381 175.510 -0.012 0.000 1.179 289 N CA -0.084 52.952 53.050 -0.024 0.000 0.877 289 N CB 1.205 39.682 38.487 -0.017 0.000 1.072 289 N HN -0.001 nan 8.380 nan 0.000 0.519 290 A N 0.920 123.726 122.820 -0.024 0.000 2.269 290 A HA 0.413 4.735 4.320 0.002 0.000 0.319 290 A C 0.567 178.077 177.584 -0.123 0.000 1.110 290 A CA -0.369 51.665 52.037 -0.006 0.000 0.847 290 A CB 0.659 19.722 19.000 0.105 0.000 1.161 290 A HN 0.201 nan 8.150 nan 0.000 0.497 291 D N -0.688 119.671 120.400 -0.068 0.000 2.527 291 D HA 0.088 4.730 4.640 0.002 0.000 0.224 291 D C -0.007 176.253 176.300 -0.067 0.000 1.217 291 D CA -0.239 53.708 54.000 -0.088 0.000 0.819 291 D CB -0.602 40.189 40.800 -0.014 0.000 1.061 291 D HN 0.350 nan 8.370 nan 0.000 0.515 292 F N 1.500 121.458 119.950 0.012 0.000 2.480 292 F HA 0.567 5.096 4.527 0.004 0.000 0.319 292 F C 0.277 176.075 175.800 -0.003 0.000 1.230 292 F CA -0.887 57.117 58.000 0.006 0.000 1.285 292 F CB 0.374 39.381 39.000 0.011 0.000 1.208 292 F HN -0.152 nan 8.300 nan 0.000 0.579 293 E N 1.254 121.628 120.200 0.289 0.000 2.256 293 E HA 0.502 4.853 4.350 0.002 0.000 0.268 293 E C -1.716 174.980 176.600 0.160 0.000 0.877 293 E CA -0.745 55.737 56.400 0.136 0.000 0.757 293 E CB 1.569 31.285 29.700 0.028 0.000 1.183 293 E HN 0.748 nan 8.360 nan 0.000 0.418 294 I N 4.582 125.222 120.570 0.116 0.000 2.355 294 I HA 0.272 4.444 4.170 0.002 0.000 0.288 294 I C -0.486 175.542 176.117 -0.148 0.000 0.999 294 I CA -0.952 60.349 61.300 0.001 0.000 1.163 294 I CB 1.670 39.688 38.000 0.030 0.000 1.316 294 I HN 0.305 nan 8.210 nan 0.000 0.454 295 V N 7.153 126.953 119.914 -0.189 0.000 2.567 295 V HA 0.417 4.539 4.120 0.002 0.000 0.289 295 V C 0.053 175.935 176.094 -0.354 0.000 1.049 295 V CA -0.569 61.571 62.300 -0.267 0.000 0.969 295 V CB 1.797 33.513 31.823 -0.179 0.000 0.995 295 V HN 0.529 nan 8.190 nan 0.000 0.471 296 V N 3.179 122.785 119.914 -0.514 0.000 2.735 296 V HA 0.788 4.910 4.120 0.002 0.000 0.310 296 V C -0.775 175.079 176.094 -0.400 0.000 1.061 296 V CA -0.691 61.266 62.300 -0.571 0.000 0.913 296 V CB 1.857 33.044 31.823 -1.061 0.000 1.005 296 V HN 0.673 nan 8.190 nan 0.000 0.428 297 I N 4.011 124.592 120.570 0.017 0.000 2.722 297 I HA 0.611 4.782 4.170 0.002 0.000 0.295 297 I C -1.452 174.886 176.117 0.368 0.000 1.161 297 I CA -0.680 60.733 61.300 0.190 0.000 1.032 297 I CB 2.355 40.394 38.000 0.064 0.000 1.244 297 I HN 0.672 nan 8.210 nan 0.000 0.421 298 L N 5.685 127.112 121.223 0.341 0.000 2.409 298 L HA 0.607 4.949 4.340 0.002 0.000 0.272 298 L C -1.120 175.749 176.870 -0.001 0.000 0.980 298 L CA 0.149 55.072 54.840 0.138 0.000 0.826 298 L CB 1.683 43.777 42.059 0.058 0.000 1.268 298 L HN 0.568 nan 8.230 nan 0.000 0.407 299 E N 2.893 122.989 120.200 -0.174 0.000 2.277 299 E HA 0.893 5.245 4.350 0.002 0.000 0.266 299 E C -0.672 175.878 176.600 -0.084 0.000 0.901 299 E CA -0.732 55.567 56.400 -0.168 0.000 0.782 299 E CB 2.242 31.787 29.700 -0.259 0.000 1.228 299 E HN 0.925 nan 8.360 nan 0.000 0.424 300 G N 0.932 109.757 108.800 0.042 0.000 2.320 300 G HA2 0.316 4.277 3.960 0.002 0.000 0.296 300 G HA3 0.316 4.277 3.960 0.002 0.000 0.296 300 G C -1.529 173.423 174.900 0.087 0.000 1.306 300 G CA -0.977 44.190 45.100 0.112 0.000 0.836 300 G HN 0.295 nan 8.290 nan 0.000 0.517 301 M N 0.934 120.589 119.600 0.091 0.000 2.294 301 M HA 0.432 4.913 4.480 0.002 0.000 0.335 301 M C 0.073 176.410 176.300 0.062 0.000 1.079 301 M CA -0.892 54.449 55.300 0.069 0.000 0.982 301 M CB 2.097 34.738 32.600 0.069 0.000 1.651 301 M HN 0.239 nan 8.290 nan 0.000 0.437 302 V N 2.920 122.859 119.914 0.042 0.000 2.493 302 V HA -0.067 4.054 4.120 0.002 0.000 0.292 302 V C 1.386 177.509 176.094 0.048 0.000 1.016 302 V CA 0.436 62.756 62.300 0.034 0.000 1.097 302 V CB 0.290 32.120 31.823 0.012 0.000 0.947 302 V HN 0.986 nan 8.190 nan 0.000 0.479 303 E N 4.701 124.943 120.200 0.071 0.000 2.065 303 E HA -0.278 4.073 4.350 0.002 0.000 0.201 303 E C 2.096 178.730 176.600 0.057 0.000 1.016 303 E CA 1.865 58.315 56.400 0.083 0.000 0.818 303 E CB -0.007 29.772 29.700 0.132 0.000 0.749 303 E HN 0.893 nan 8.360 nan 0.000 0.453 304 A N -0.234 122.613 122.820 0.045 0.000 1.969 304 A HA -0.120 4.201 4.320 0.002 0.000 0.218 304 A C 2.149 179.748 177.584 0.024 0.000 1.169 304 A CA 2.057 54.114 52.037 0.032 0.000 0.635 304 A CB -0.305 18.708 19.000 0.021 0.000 0.810 304 A HN 0.487 nan 8.150 nan 0.000 0.445 305 T N -6.468 108.099 114.554 0.022 0.000 3.058 305 T HA 0.517 4.868 4.350 0.002 0.000 0.278 305 T C 0.918 175.631 174.700 0.021 0.000 0.974 305 T CA 0.967 63.078 62.100 0.017 0.000 0.893 305 T CB 0.256 69.130 68.868 0.010 0.000 1.138 305 T HN 1.720 nan 8.240 nan 0.000 0.529 306 A N 1.524 124.360 122.820 0.028 0.000 2.910 306 A HA -0.220 4.101 4.320 0.002 0.000 0.267 306 A C 0.676 178.279 177.584 0.030 0.000 1.310 306 A CA 1.248 53.304 52.037 0.032 0.000 0.934 306 A CB -2.584 16.434 19.000 0.029 0.000 1.057 306 A HN 0.697 nan 8.150 nan 0.000 0.742 307 M N 1.407 121.021 119.600 0.024 0.000 2.338 307 M HA 0.020 4.501 4.480 0.002 0.000 0.360 307 M C 0.434 176.751 176.300 0.028 0.000 1.547 307 M CA 0.976 56.288 55.300 0.021 0.000 1.001 307 M CB -0.104 32.503 32.600 0.012 0.000 2.008 307 M HN 0.414 nan 8.290 nan 0.000 0.464 308 T N 5.720 120.293 114.554 0.032 0.000 2.737 308 T HA 0.237 4.589 4.350 0.002 0.000 0.296 308 T C 0.177 174.896 174.700 0.032 0.000 0.922 308 T CA -0.282 61.842 62.100 0.041 0.000 1.079 308 T CB 0.329 69.227 68.868 0.050 0.000 0.892 308 T HN 0.482 nan 8.240 nan 0.000 0.514 309 K N 2.630 123.048 120.400 0.030 0.000 2.123 309 K HA 0.379 4.701 4.320 0.002 0.000 0.259 309 K C -0.076 176.538 176.600 0.024 0.000 0.960 309 K CA -0.718 55.581 56.287 0.020 0.000 0.872 309 K CB 1.528 34.033 32.500 0.008 0.000 1.079 309 K HN 0.503 nan 8.250 nan 0.000 0.440 310 Q N 2.901 122.718 119.800 0.027 0.000 2.394 310 Q HA 0.171 4.513 4.340 0.002 0.000 0.261 310 Q C -1.490 174.546 176.000 0.061 0.000 1.023 310 Q CA -0.511 55.314 55.803 0.036 0.000 0.720 310 Q CB 1.326 30.083 28.738 0.032 0.000 1.241 310 Q HN 0.705 nan 8.270 nan 0.000 0.483 311 C N 4.785 124.141 119.300 0.094 0.000 2.499 311 C HA 0.565 5.027 4.460 0.002 0.000 0.386 311 C C -0.285 174.890 174.990 0.308 0.000 1.293 311 C CA -0.114 59.003 59.018 0.165 0.000 1.884 311 C CB -0.226 27.578 27.740 0.107 0.000 2.509 311 C HN 0.880 nan 8.230 nan 0.000 0.566 312 R N 3.938 124.571 120.500 0.222 0.000 2.750 312 R HA 0.722 5.064 4.340 0.002 0.000 0.281 312 R C -0.657 175.629 176.300 -0.023 0.000 0.972 312 R CA -0.357 55.786 56.100 0.071 0.000 0.912 312 R CB 2.180 32.472 30.300 -0.015 0.000 1.187 312 R HN 0.753 nan 8.270 nan 0.000 0.464 313 S N -0.149 115.323 115.700 -0.379 0.000 2.819 313 S HA 0.678 5.149 4.470 0.002 0.000 0.299 313 S C -1.645 172.607 174.600 -0.581 0.000 1.192 313 S CA -0.581 57.352 58.200 -0.445 0.000 0.847 313 S CB 1.917 64.827 63.200 -0.484 0.000 1.224 313 S HN 0.444 nan 8.310 nan 0.000 0.537 314 S N 0.279 115.579 115.700 -0.666 0.000 2.543 314 S HA 0.698 5.169 4.470 0.002 0.000 0.271 314 S C -2.420 171.732 174.600 -0.748 0.000 1.148 314 S CA -0.413 57.449 58.200 -0.563 0.000 0.914 314 S CB 0.735 63.758 63.200 -0.295 0.000 1.096 314 S HN 0.541 nan 8.310 nan 0.000 0.471 315 Y N 3.863 124.064 120.300 -0.165 0.000 2.338 315 Y HA 0.480 5.031 4.550 0.002 0.000 0.328 315 Y C 0.354 176.197 175.900 -0.095 0.000 0.965 315 Y CA -0.843 57.193 58.100 -0.106 0.000 1.208 315 Y CB 0.944 39.347 38.460 -0.095 0.000 1.132 315 Y HN 0.509 nan 8.280 nan 0.000 0.469 316 L N 2.189 123.412 121.223 0.000 0.000 2.473 316 L HA 0.194 4.535 4.340 0.002 0.000 0.268 316 L C 1.584 178.342 176.870 -0.187 0.000 1.215 316 L CA -0.040 54.740 54.840 -0.099 0.000 0.823 316 L CB 0.688 42.687 42.059 -0.100 0.000 1.099 316 L HN 0.874 nan 8.230 nan 0.000 0.483 317 A N 1.978 124.495 122.820 -0.506 0.000 1.948 317 A HA -0.223 4.099 4.320 0.002 0.000 0.220 317 A C 1.764 179.192 177.584 -0.260 0.000 1.177 317 A CA 2.109 53.738 52.037 -0.679 0.000 0.636 317 A CB -0.963 17.360 19.000 -1.128 0.000 0.815 317 A HN 0.981 nan 8.150 nan 0.000 0.449 318 N N -0.660 117.931 118.700 -0.181 0.000 2.515 318 N HA -0.094 4.648 4.740 0.002 0.000 0.185 318 N C 0.752 176.239 175.510 -0.039 0.000 1.109 318 N CA 0.941 53.938 53.050 -0.088 0.000 0.903 318 N CB -0.170 38.270 38.487 -0.077 0.000 0.969 318 N HN 0.657 nan 8.380 nan 0.000 0.450 319 E N 0.523 120.716 120.200 -0.012 0.000 2.474 319 E HA 0.240 4.591 4.350 0.002 0.000 0.195 319 E C -0.082 176.554 176.600 0.060 0.000 1.039 319 E CA -0.109 56.329 56.400 0.062 0.000 0.881 319 E CB 0.496 30.280 29.700 0.141 0.000 0.970 319 E HN 0.436 nan 8.360 nan 0.000 0.486 320 I N 2.157 122.736 120.570 0.016 0.000 2.315 320 I HA 0.144 4.315 4.170 0.002 0.000 0.291 320 I C -0.233 175.881 176.117 -0.006 0.000 1.006 320 I CA -0.464 60.836 61.300 -0.000 0.000 1.265 320 I CB 0.977 39.019 38.000 0.070 0.000 1.387 320 I HN -0.094 nan 8.210 nan 0.000 0.475 321 L N 6.560 127.726 121.223 -0.095 0.000 2.270 321 L HA 0.247 4.588 4.340 0.002 0.000 0.286 321 L C -0.217 176.654 176.870 0.002 0.000 1.059 321 L CA -0.339 54.382 54.840 -0.197 0.000 0.839 321 L CB 0.404 42.080 42.059 -0.639 0.000 1.221 321 L HN 0.624 nan 8.230 nan 0.000 0.431 322 W N 4.749 126.043 121.300 -0.010 0.000 2.251 322 W HA 0.209 4.870 4.660 0.002 0.000 0.327 322 W C 0.930 177.537 176.519 0.147 0.000 1.361 322 W CA 0.921 58.298 57.345 0.054 0.000 1.234 322 W CB 1.128 30.614 29.460 0.044 0.000 1.212 322 W HN 0.767 nan 8.180 nan 0.000 0.557 323 G N 3.664 112.463 108.800 -0.002 0.000 2.182 323 G HA2 -0.259 3.703 3.960 0.002 0.000 0.248 323 G HA3 -0.259 3.703 3.960 0.002 0.000 0.248 323 G C -0.135 174.754 174.900 -0.018 0.000 1.042 323 G CA -0.020 45.109 45.100 0.048 0.000 0.775 323 G HN 0.790 nan 8.290 nan 0.000 0.501 324 H N -0.724 118.223 119.070 -0.204 0.000 2.731 324 H HA 0.680 5.237 4.556 0.002 0.000 0.368 324 H C 0.313 175.363 175.328 -0.463 0.000 1.168 324 H CA -0.743 55.127 56.048 -0.298 0.000 1.181 324 H CB 1.620 31.220 29.762 -0.270 0.000 1.743 324 H HN 0.265 nan 8.280 nan 0.000 0.547 325 R N 0.996 121.156 120.500 -0.566 0.000 2.771 325 R HA 0.255 4.597 4.340 0.002 0.000 0.274 325 R C -1.182 174.669 176.300 -0.749 0.000 0.987 325 R CA -0.904 54.786 56.100 -0.683 0.000 0.908 325 R CB 1.906 31.795 30.300 -0.685 0.000 1.213 325 R HN 0.467 nan 8.270 nan 0.000 0.468 326 Y N 1.097 121.221 120.300 -0.294 0.000 2.397 326 Y HA 0.019 4.571 4.550 0.002 0.000 0.335 326 Y C 1.060 176.910 175.900 -0.084 0.000 1.213 326 Y CA 0.065 58.055 58.100 -0.184 0.000 1.391 326 Y CB 0.625 38.976 38.460 -0.182 0.000 1.293 326 Y HN 0.194 nan 8.280 nan 0.000 0.557 327 E N 4.299 124.621 120.200 0.204 0.000 2.384 327 E HA 0.098 4.450 4.350 0.002 0.000 0.266 327 E C -2.310 174.378 176.600 0.146 0.000 1.012 327 E CA -1.674 54.884 56.400 0.262 0.000 0.901 327 E CB 0.420 30.267 29.700 0.244 0.000 0.967 327 E HN 0.331 nan 8.360 nan 0.000 0.435 328 P HA -0.083 nan 4.420 nan 0.000 0.264 328 P C 0.781 178.059 177.300 -0.037 0.000 1.183 328 P CA 0.243 63.298 63.100 -0.075 0.000 0.763 328 P CB 0.504 32.068 31.700 -0.226 0.000 0.807 329 V N 0.740 120.589 119.914 -0.108 0.000 3.621 329 V HA 0.222 4.343 4.120 0.002 0.000 0.263 329 V C 0.545 176.629 176.094 -0.017 0.000 1.272 329 V CA 0.331 62.632 62.300 0.002 0.000 1.080 329 V CB -0.354 31.412 31.823 -0.095 0.000 0.816 329 V HN 0.242 nan 8.190 nan 0.000 0.451 330 L N 1.499 122.558 121.223 -0.274 0.000 2.272 330 L HA 0.759 5.100 4.340 0.002 0.000 0.289 330 L C -1.129 175.462 176.870 -0.464 0.000 1.032 330 L CA -0.454 54.262 54.840 -0.206 0.000 0.810 330 L CB 0.972 42.916 42.059 -0.193 0.000 1.205 330 L HN 0.134 nan 8.230 nan 0.000 0.422 331 F N 2.750 122.735 119.950 0.059 0.000 2.551 331 F HA 0.428 4.956 4.527 0.003 0.000 0.316 331 F C 0.189 176.026 175.800 0.061 0.000 1.089 331 F CA -0.685 57.341 58.000 0.045 0.000 0.915 331 F CB 1.725 40.724 39.000 -0.001 0.000 1.186 331 F HN 0.430 nan 8.300 nan 0.000 0.456 332 E N 2.876 123.182 120.200 0.177 0.000 2.259 332 E HA 0.160 4.511 4.350 0.002 0.000 0.281 332 E C -0.587 175.868 176.600 -0.242 0.000 1.037 332 E CA -0.283 56.066 56.400 -0.086 0.000 0.854 332 E CB 0.751 30.433 29.700 -0.029 0.000 1.051 332 E HN 0.499 nan 8.360 nan 0.000 0.409 333 E N 3.099 122.976 120.200 -0.539 0.000 2.285 333 E HA 0.163 4.514 4.350 0.002 0.000 0.254 333 E C 0.555 176.825 176.600 -0.550 0.000 1.011 333 E CA -0.580 55.461 56.400 -0.598 0.000 0.873 333 E CB 0.797 29.843 29.700 -1.089 0.000 1.229 333 E HN 0.375 nan 8.360 nan 0.000 0.422 334 K N 0.087 120.203 120.400 -0.474 0.000 2.009 334 K HA -0.133 4.188 4.320 0.002 0.000 0.210 334 K C 1.538 177.777 176.600 -0.602 0.000 1.049 334 K CA 1.475 57.441 56.287 -0.535 0.000 0.929 334 K CB -0.039 32.084 32.500 -0.629 0.000 0.714 334 K HN 0.370 nan 8.250 nan 0.000 0.440 335 H N -2.118 116.884 119.070 -0.114 0.000 2.755 335 H HA 0.137 4.695 4.556 0.002 0.000 0.273 335 H C -0.430 174.941 175.328 0.072 0.000 1.055 335 H CA 0.095 56.154 56.048 0.017 0.000 1.191 335 H CB 0.350 30.189 29.762 0.128 0.000 1.536 335 H HN 0.239 nan 8.280 nan 0.000 0.529 336 Y N -2.354 117.868 120.300 -0.130 0.000 2.788 336 Y HA 0.517 5.068 4.550 0.002 0.000 0.335 336 Y C -2.028 173.649 175.900 -0.372 0.000 1.287 336 Y CA -1.785 56.236 58.100 -0.131 0.000 1.068 336 Y CB 0.708 39.182 38.460 0.023 0.000 1.340 336 Y HN -0.258 nan 8.280 nan 0.000 0.449 337 Y N 1.296 121.699 120.300 0.172 0.000 2.409 337 Y HA 0.578 5.130 4.550 0.003 0.000 0.339 337 Y C -0.511 175.493 175.900 0.174 0.000 1.033 337 Y CA -0.934 57.212 58.100 0.076 0.000 1.094 337 Y CB 2.193 40.742 38.460 0.147 0.000 1.210 337 Y HN 0.577 nan 8.280 nan 0.000 0.456 338 K N 0.392 120.939 120.400 0.244 0.000 2.270 338 K HA 0.801 5.122 4.320 0.002 0.000 0.255 338 K C -1.896 174.792 176.600 0.147 0.000 0.936 338 K CA -0.847 55.575 56.287 0.223 0.000 0.809 338 K CB 1.904 34.564 32.500 0.267 0.000 1.131 338 K HN 0.372 nan 8.250 nan 0.000 0.427 339 V N 2.879 122.794 119.914 0.002 0.000 2.328 339 V HA 0.139 4.260 4.120 0.002 0.000 0.278 339 V C -0.869 175.312 176.094 0.145 0.000 1.021 339 V CA -0.603 61.691 62.300 -0.010 0.000 0.838 339 V CB 1.103 32.781 31.823 -0.242 0.000 0.999 339 V HN 0.883 nan 8.190 nan 0.000 0.447 340 D N 3.555 124.062 120.400 0.178 0.000 2.441 340 D HA 0.169 4.810 4.640 0.002 0.000 0.221 340 D C 0.481 176.883 176.300 0.169 0.000 1.156 340 D CA -0.144 53.975 54.000 0.199 0.000 0.896 340 D CB 0.670 41.581 40.800 0.184 0.000 1.028 340 D HN 0.515 nan 8.370 nan 0.000 0.509 341 Y N 1.491 121.899 120.300 0.180 0.000 2.571 341 Y HA -0.144 4.408 4.550 0.002 0.000 0.294 341 Y C 2.542 178.549 175.900 0.177 0.000 1.141 341 Y CA 1.004 59.205 58.100 0.168 0.000 1.308 341 Y CB 0.152 38.663 38.460 0.085 0.000 1.002 341 Y HN 0.444 nan 8.280 nan 0.000 0.551 342 S N -0.311 115.547 115.700 0.264 0.000 2.474 342 S HA -0.116 4.355 4.470 0.002 0.000 0.235 342 S C 1.724 176.455 174.600 0.219 0.000 0.997 342 S CA 0.632 58.967 58.200 0.224 0.000 0.949 342 S CB -0.094 63.205 63.200 0.166 0.000 0.766 342 S HN 0.348 nan 8.310 nan 0.000 0.517 343 R N -0.608 120.011 120.500 0.198 0.000 2.312 343 R HA 0.281 4.623 4.340 0.002 0.000 0.205 343 R C 1.454 177.837 176.300 0.138 0.000 0.904 343 R CA 0.054 56.261 56.100 0.178 0.000 1.052 343 R CB -0.794 29.616 30.300 0.183 0.000 1.014 343 R HN 0.519 nan 8.270 nan 0.000 0.503 344 F N 2.239 122.151 119.950 -0.062 0.000 2.063 344 F HA -0.282 4.246 4.527 0.002 0.000 0.298 344 F C 1.994 177.679 175.800 -0.192 0.000 1.109 344 F CA 1.900 59.759 58.000 -0.235 0.000 1.212 344 F CB -0.016 38.788 39.000 -0.328 0.000 0.973 344 F HN 0.112 nan 8.300 nan 0.000 0.480 345 H N -0.138 119.009 119.070 0.128 0.000 2.548 345 H HA 0.169 4.727 4.556 0.002 0.000 0.265 345 H C 0.278 175.702 175.328 0.160 0.000 0.969 345 H CA 0.203 56.299 56.048 0.081 0.000 1.155 345 H CB -0.166 29.666 29.762 0.116 0.000 1.394 345 H HN 0.249 nan 8.280 nan 0.000 0.570 346 K N 1.850 122.400 120.400 0.250 0.000 2.185 346 K HA 0.202 4.524 4.320 0.002 0.000 0.271 346 K C 0.565 177.288 176.600 0.204 0.000 1.013 346 K CA -0.074 56.352 56.287 0.231 0.000 0.943 346 K CB 1.255 33.882 32.500 0.211 0.000 0.998 346 K HN 0.122 nan 8.250 nan 0.000 0.468 347 T N -1.098 113.553 114.554 0.162 0.000 2.901 347 T HA 0.544 4.895 4.350 0.002 0.000 0.293 347 T C -0.927 173.861 174.700 0.146 0.000 1.084 347 T CA -0.909 61.224 62.100 0.055 0.000 1.008 347 T CB 0.816 69.665 68.868 -0.032 0.000 1.170 347 T HN 0.566 nan 8.240 nan 0.000 0.509 348 Y N -0.973 119.330 120.300 0.006 0.000 2.598 348 Y HA 0.799 5.350 4.550 0.003 0.000 0.340 348 Y C -0.296 175.457 175.900 -0.245 0.000 1.038 348 Y CA -1.409 56.654 58.100 -0.062 0.000 1.100 348 Y CB 1.347 39.783 38.460 -0.039 0.000 1.281 348 Y HN 0.921 nan 8.280 nan 0.000 0.488 349 E N 1.158 121.278 120.200 -0.133 0.000 2.191 349 E HA 0.551 4.902 4.350 0.002 0.000 0.278 349 E C -1.693 174.840 176.600 -0.112 0.000 0.972 349 E CA -0.922 55.213 56.400 -0.442 0.000 0.804 349 E CB 1.770 31.216 29.700 -0.423 0.000 1.110 349 E HN 0.673 nan 8.360 nan 0.000 0.394 350 V N 7.066 126.897 119.914 -0.139 0.000 2.276 350 V HA 0.192 4.313 4.120 0.002 0.000 0.268 350 V C -1.898 174.193 176.094 -0.005 0.000 1.032 350 V CA -1.312 60.973 62.300 -0.025 0.000 0.810 350 V CB 0.918 32.723 31.823 -0.029 0.000 1.060 350 V HN 0.691 nan 8.190 nan 0.000 0.446 351 P HA -0.129 nan 4.420 nan 0.000 0.219 351 P C 1.472 178.797 177.300 0.042 0.000 1.146 351 P CA 1.078 64.195 63.100 0.028 0.000 0.808 351 P CB 0.228 31.940 31.700 0.019 0.000 0.779 352 N N -1.043 117.678 118.700 0.035 0.000 2.520 352 N HA -0.062 4.679 4.740 0.002 0.000 0.185 352 N C -0.252 175.289 175.510 0.052 0.000 1.068 352 N CA 0.524 53.596 53.050 0.037 0.000 0.911 352 N CB -0.792 37.710 38.487 0.025 0.000 0.961 352 N HN -0.010 nan 8.380 nan 0.000 0.446 353 T N 2.728 117.322 114.554 0.066 0.000 2.902 353 T HA 0.133 4.484 4.350 0.002 0.000 0.301 353 T C -2.353 172.458 174.700 0.185 0.000 1.012 353 T CA -0.771 61.387 62.100 0.097 0.000 1.151 353 T CB 0.859 69.784 68.868 0.095 0.000 0.946 353 T HN 0.167 nan 8.240 nan 0.000 0.542 354 P HA 0.154 nan 4.420 nan 0.000 0.269 354 P C 0.466 178.002 177.300 0.393 0.000 1.209 354 P CA -0.188 63.040 63.100 0.213 0.000 0.776 354 P CB 0.496 32.299 31.700 0.172 0.000 0.876 355 L N 0.594 121.933 121.223 0.194 0.000 2.585 355 L HA 0.100 4.442 4.340 0.002 0.000 0.226 355 L C 1.216 177.998 176.870 -0.146 0.000 1.113 355 L CA 0.081 54.902 54.840 -0.031 0.000 0.876 355 L CB -0.361 41.620 42.059 -0.130 0.000 1.072 355 L HN 0.487 nan 8.230 nan 0.000 0.468 356 C N -1.217 118.112 119.300 0.048 0.000 2.411 356 C HA 0.630 5.091 4.460 0.002 0.000 0.358 356 C C 1.429 176.506 174.990 0.144 0.000 1.349 356 C CA -1.100 57.929 59.018 0.018 0.000 2.326 356 C CB 0.949 28.704 27.740 0.025 0.000 2.166 356 C HN 0.383 nan 8.230 nan 0.000 0.609 357 S N 0.716 116.459 115.700 0.072 0.000 2.624 357 S HA 0.483 4.954 4.470 0.002 0.000 0.263 357 S C 1.080 175.715 174.600 0.058 0.000 1.287 357 S CA 0.073 58.338 58.200 0.108 0.000 0.990 357 S CB 0.741 63.927 63.200 -0.023 0.000 0.950 357 S HN 1.759 nan 8.310 nan 0.000 0.561 358 A N 1.093 123.932 122.820 0.032 0.000 1.933 358 A HA -0.093 4.228 4.320 0.002 0.000 0.218 358 A C 2.306 179.783 177.584 -0.178 0.000 1.175 358 A CA 1.600 53.640 52.037 0.005 0.000 0.628 358 A CB -0.855 18.227 19.000 0.137 0.000 0.814 358 A HN 0.937 nan 8.150 nan 0.000 0.444 359 R N -0.370 119.762 120.500 -0.613 0.000 2.066 359 R HA -0.163 4.178 4.340 0.002 0.000 0.232 359 R C 1.467 177.626 176.300 -0.234 0.000 1.131 359 R CA 1.792 57.446 56.100 -0.743 0.000 0.955 359 R CB -0.375 29.338 30.300 -0.978 0.000 0.851 359 R HN 0.412 nan 8.270 nan 0.000 0.432 360 D N 0.768 121.075 120.400 -0.155 0.000 2.116 360 D HA -0.193 4.449 4.640 0.002 0.000 0.193 360 D C 1.979 178.274 176.300 -0.009 0.000 0.998 360 D CA 1.230 55.197 54.000 -0.056 0.000 0.836 360 D CB -0.234 40.547 40.800 -0.031 0.000 0.951 360 D HN 0.264 nan 8.370 nan 0.000 0.449 361 L N 0.428 121.654 121.223 0.006 0.000 2.042 361 L HA -0.185 4.156 4.340 0.002 0.000 0.210 361 L C 2.494 179.398 176.870 0.057 0.000 1.076 361 L CA 1.261 56.126 54.840 0.041 0.000 0.749 361 L CB -0.420 41.672 42.059 0.055 0.000 0.893 361 L HN 0.000 nan 8.230 nan 0.000 0.432 362 A N -0.291 122.568 122.820 0.064 0.000 1.933 362 A HA -0.213 4.109 4.320 0.002 0.000 0.218 362 A C 2.153 179.799 177.584 0.103 0.000 1.175 362 A CA 1.616 53.715 52.037 0.103 0.000 0.628 362 A CB -0.382 18.715 19.000 0.162 0.000 0.814 362 A HN 0.453 nan 8.150 nan 0.000 0.444 363 E N -0.115 120.122 120.200 0.062 0.000 2.047 363 E HA -0.172 4.179 4.350 0.002 0.000 0.191 363 E C 2.068 178.741 176.600 0.121 0.000 0.987 363 E CA 1.348 57.794 56.400 0.075 0.000 0.799 363 E CB -0.137 29.578 29.700 0.026 0.000 0.752 363 E HN 0.579 nan 8.360 nan 0.000 0.449 364 K N 0.970 121.418 120.400 0.081 0.000 2.057 364 K HA -0.176 4.145 4.320 0.002 0.000 0.207 364 K C 2.187 178.836 176.600 0.082 0.000 1.049 364 K CA 1.059 57.390 56.287 0.072 0.000 0.931 364 K CB -0.116 32.413 32.500 0.048 0.000 0.714 364 K HN -0.053 nan 8.250 nan 0.000 0.440 365 K N 0.262 120.717 120.400 0.091 0.000 2.103 365 K HA -0.228 4.094 4.320 0.002 0.000 0.207 365 K C 2.133 178.797 176.600 0.107 0.000 1.048 365 K CA 1.442 57.780 56.287 0.085 0.000 0.930 365 K CB -0.164 32.389 32.500 0.089 0.000 0.716 365 K HN 0.123 nan 8.250 nan 0.000 0.444 366 Y N 1.134 121.447 120.300 0.021 0.000 2.163 366 Y HA -0.134 4.418 4.550 0.003 0.000 0.288 366 Y C 1.820 177.729 175.900 0.015 0.000 1.136 366 Y CA 1.552 59.663 58.100 0.020 0.000 1.147 366 Y CB -0.073 38.402 38.460 0.025 0.000 0.987 366 Y HN -0.009 nan 8.280 nan 0.000 0.509 367 I N -0.733 119.920 120.570 0.139 0.000 2.208 367 I HA -0.316 3.855 4.170 0.002 0.000 0.245 367 I C 2.158 178.261 176.117 -0.023 0.000 1.097 367 I CA 1.036 62.366 61.300 0.051 0.000 1.363 367 I CB -0.435 37.616 38.000 0.084 0.000 1.051 367 I HN 0.256 nan 8.210 nan 0.000 0.413 368 L N 0.683 121.901 121.223 -0.009 0.000 2.083 368 L HA -0.210 4.132 4.340 0.002 0.000 0.209 368 L C 2.738 179.575 176.870 -0.055 0.000 1.083 368 L CA 2.228 57.055 54.840 -0.021 0.000 0.752 368 L CB -0.657 41.401 42.059 -0.002 0.000 0.899 368 L HN 0.352 nan 8.230 nan 0.000 0.433 369 S N -1.956 113.686 115.700 -0.096 0.000 2.478 369 S HA 0.060 4.531 4.470 0.002 0.000 0.222 369 S C 0.936 175.440 174.600 -0.160 0.000 1.008 369 S CA -0.238 57.891 58.200 -0.118 0.000 0.928 369 S CB -0.295 62.835 63.200 -0.118 0.000 0.781 369 S HN 0.475 nan 8.310 nan 0.000 0.518 370 N N 0.000 118.568 118.700 -0.220 0.000 1.763 370 N HA 0.000 4.741 4.740 0.002 0.000 0.220 370 N CA 0.000 52.918 53.050 -0.220 0.000 0.885 370 N CB 0.000 38.246 38.487 -0.401 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667