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 1kk6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 G N 3.626 112.495 108.800 0.116 0.000 2.603 2 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 2 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 2 G C -3.208 171.817 174.900 0.209 0.000 1.286 2 G CA -0.678 44.521 45.100 0.167 0.000 0.871 2 G HN 0.622 nan 8.290 nan 0.000 0.568 3 P HA 0.360 nan 4.420 nan 0.000 0.274 3 P C -0.568 176.926 177.300 0.323 0.000 1.256 3 P CA -0.652 62.625 63.100 0.296 0.000 0.795 3 P CB 0.651 32.582 31.700 0.386 0.000 1.038 4 N N 1.492 120.337 118.700 0.242 0.000 2.420 4 N HA 0.113 4.853 4.740 -0.000 0.000 0.249 4 N C -1.591 174.038 175.510 0.199 0.000 1.033 4 N CA -2.401 50.750 53.050 0.169 0.000 0.944 4 N CB 0.464 39.016 38.487 0.108 0.000 1.113 4 N HN 0.159 nan 8.380 nan 0.000 0.502 5 P HA -0.090 nan 4.420 nan 0.000 0.231 5 P C 0.958 178.182 177.300 -0.126 0.000 1.158 5 P CA 1.027 63.887 63.100 -0.400 0.000 0.763 5 P CB 0.292 31.409 31.700 -0.971 0.000 0.805 6 M N -1.416 118.176 119.600 -0.012 0.000 2.509 6 M HA 0.062 4.542 4.480 -0.000 0.000 0.250 6 M C 0.963 177.299 176.300 0.060 0.000 1.132 6 M CA 0.383 55.687 55.300 0.006 0.000 1.080 6 M CB 0.010 32.610 32.600 0.000 0.000 1.408 6 M HN -0.201 nan 8.290 nan 0.000 0.484 7 K N 1.262 121.733 120.400 0.118 0.000 2.349 7 K HA 0.109 4.429 4.320 -0.000 0.000 0.288 7 K C 0.849 177.476 176.600 0.046 0.000 1.058 7 K CA -0.171 56.162 56.287 0.077 0.000 0.953 7 K CB 0.943 33.476 32.500 0.055 0.000 0.997 7 K HN 0.119 nan 8.250 nan 0.000 0.477 8 M N 3.282 122.858 119.600 -0.039 0.000 2.080 8 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 8 M C -0.371 175.662 176.300 -0.445 0.000 1.068 8 M CA 1.835 57.003 55.300 -0.220 0.000 1.109 8 M CB 0.220 32.646 32.600 -0.290 0.000 1.342 8 M HN 0.536 nan 8.290 nan 0.000 0.405 9 Y N -0.739 119.516 120.300 -0.075 0.000 2.575 9 Y HA 0.274 4.824 4.550 -0.000 0.000 0.326 9 Y C -1.896 173.875 175.900 -0.215 0.000 0.979 9 Y CA -2.214 55.802 58.100 -0.141 0.000 1.286 9 Y CB 0.385 38.802 38.460 -0.071 0.000 1.093 9 Y HN 0.162 nan 8.280 nan 0.000 0.501 10 P HA -0.132 nan 4.420 nan 0.000 0.217 10 P C -0.008 177.199 177.300 -0.155 0.000 1.150 10 P CA 1.311 64.198 63.100 -0.356 0.000 0.832 10 P CB 0.506 31.678 31.700 -0.879 0.000 0.787 11 I N 0.729 121.222 120.570 -0.128 0.000 2.291 11 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 11 I C 0.835 176.926 176.117 -0.042 0.000 1.064 11 I CA -0.713 60.543 61.300 -0.073 0.000 1.269 11 I CB 0.094 38.046 38.000 -0.079 0.000 1.418 11 I HN -0.065 nan 8.210 nan 0.000 0.485 12 E N 5.830 126.012 120.200 -0.031 0.000 2.529 12 E HA 0.082 4.432 4.350 -0.000 0.000 0.259 12 E C 1.264 177.839 176.600 -0.041 0.000 0.966 12 E CA 0.964 57.347 56.400 -0.027 0.000 0.937 12 E CB 0.356 30.046 29.700 -0.016 0.000 0.923 12 E HN 0.891 nan 8.360 nan 0.000 0.468 13 G N 3.950 112.715 108.800 -0.058 0.000 2.268 13 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.240 13 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.240 13 G C 0.185 175.032 174.900 -0.087 0.000 1.010 13 G CA 0.224 45.284 45.100 -0.067 0.000 0.618 13 G HN 0.652 nan 8.290 nan 0.000 0.516 14 N N 0.607 119.255 118.700 -0.087 0.000 2.444 14 N HA 0.467 5.207 4.740 -0.000 0.000 0.262 14 N C 0.551 175.975 175.510 -0.142 0.000 0.974 14 N CA -0.509 52.488 53.050 -0.089 0.000 0.933 14 N CB 0.886 39.342 38.487 -0.052 0.000 1.137 14 N HN 0.124 nan 8.380 nan 0.000 0.498 15 K N 1.752 122.025 120.400 -0.212 0.000 2.498 15 K HA 0.214 4.534 4.320 -0.000 0.000 0.207 15 K C 0.373 176.968 176.600 -0.009 0.000 1.033 15 K CA -0.104 55.927 56.287 -0.427 0.000 1.138 15 K CB 0.499 32.651 32.500 -0.580 0.000 0.860 15 K HN 0.330 nan 8.250 nan 0.000 0.490 16 S N 0.047 115.778 115.700 0.052 0.000 2.506 16 S HA 0.105 4.575 4.470 -0.000 0.000 0.230 16 S C 0.674 175.333 174.600 0.099 0.000 1.066 16 S CA -0.099 58.145 58.200 0.073 0.000 0.940 16 S CB 0.619 63.825 63.200 0.009 0.000 0.818 16 S HN -0.021 nan 8.310 nan 0.000 0.518 17 V N 4.196 124.165 119.914 0.092 0.000 2.432 17 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 17 V C -0.385 175.768 176.094 0.097 0.000 1.046 17 V CA -0.135 62.215 62.300 0.084 0.000 0.945 17 V CB 0.654 32.462 31.823 -0.025 0.000 0.992 17 V HN 0.446 nan 8.190 nan 0.000 0.471 18 Q N 4.491 124.363 119.800 0.121 0.000 2.423 18 Q HA 0.627 4.967 4.340 -0.000 0.000 0.278 18 Q C -1.266 174.834 176.000 0.168 0.000 1.097 18 Q CA -0.777 55.026 55.803 -0.000 0.000 0.809 18 Q CB 2.424 31.144 28.738 -0.030 0.000 1.391 18 Q HN 0.551 nan 8.270 nan 0.000 0.428 19 F N 1.526 121.459 119.950 -0.029 0.000 2.411 19 F HA 0.280 4.807 4.527 -0.000 0.000 0.350 19 F C 1.267 177.039 175.800 -0.047 0.000 1.114 19 F CA -0.876 57.113 58.000 -0.019 0.000 1.135 19 F CB 1.004 39.962 39.000 -0.070 0.000 1.120 19 F HN 0.548 nan 8.300 nan 0.000 0.495 20 I N 2.305 122.960 120.570 0.142 0.000 2.202 20 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 20 I C 2.409 178.551 176.117 0.041 0.000 1.091 20 I CA 1.166 62.507 61.300 0.068 0.000 1.368 20 I CB -0.404 37.587 38.000 -0.016 0.000 1.058 20 I HN 0.613 nan 8.210 nan 0.000 0.410 21 K N 1.392 121.778 120.400 -0.024 0.000 2.032 21 K HA -0.212 4.108 4.320 -0.000 0.000 0.218 21 K C -0.506 176.083 176.600 -0.019 0.000 1.054 21 K CA 2.358 58.617 56.287 -0.047 0.000 0.941 21 K CB -1.078 31.349 32.500 -0.122 0.000 0.720 21 K HN 0.153 nan 8.250 nan 0.000 0.449 22 P HA -0.196 nan 4.420 nan 0.000 0.213 22 P C 1.253 178.552 177.300 -0.002 0.000 1.170 22 P CA 1.669 64.767 63.100 -0.005 0.000 0.902 22 P CB -0.077 31.625 31.700 0.003 0.000 0.789 23 I N -1.292 119.280 120.570 0.004 0.000 2.127 23 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 23 I C 1.935 178.063 176.117 0.019 0.000 1.075 23 I CA 1.548 62.855 61.300 0.012 0.000 1.334 23 I CB -0.829 37.192 38.000 0.035 0.000 1.040 23 I HN -0.107 nan 8.210 nan 0.000 0.405 24 L N 0.414 121.656 121.223 0.032 0.000 2.645 24 L HA 0.020 4.360 4.340 -0.000 0.000 0.235 24 L C 2.005 178.881 176.870 0.010 0.000 1.150 24 L CA 0.204 55.058 54.840 0.023 0.000 0.911 24 L CB -0.532 41.554 42.059 0.044 0.000 1.077 24 L HN 0.277 nan 8.230 nan 0.000 0.438 25 E N 1.175 121.377 120.200 0.003 0.000 2.107 25 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 25 E C 2.356 178.955 176.600 -0.002 0.000 0.982 25 E CA 1.272 57.670 56.400 -0.002 0.000 0.809 25 E CB 0.109 29.805 29.700 -0.006 0.000 0.756 25 E HN 0.530 nan 8.360 nan 0.000 0.459 26 K N 1.082 121.482 120.400 -0.002 0.000 2.574 26 K HA -0.008 4.312 4.320 -0.000 0.000 0.193 26 K C 0.954 177.550 176.600 -0.007 0.000 1.035 26 K CA 0.768 57.053 56.287 -0.004 0.000 0.982 26 K CB -0.805 31.694 32.500 -0.002 0.000 0.795 26 K HN 0.057 nan 8.250 nan 0.000 0.491 27 L N -0.015 121.205 121.223 -0.005 0.000 2.334 27 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 27 L C 0.090 176.953 176.870 -0.011 0.000 1.020 27 L CA -1.056 53.778 54.840 -0.011 0.000 0.812 27 L CB 1.936 43.995 42.059 -0.001 0.000 1.264 27 L HN 0.204 nan 8.230 nan 0.000 0.439 28 E N 0.622 120.799 120.200 -0.038 0.000 2.283 28 E HA 0.201 4.551 4.350 -0.000 0.000 0.271 28 E C -0.294 176.283 176.600 -0.038 0.000 1.031 28 E CA -0.254 56.119 56.400 -0.044 0.000 0.868 28 E CB 0.757 30.415 29.700 -0.069 0.000 1.094 28 E HN 0.641 nan 8.360 nan 0.000 0.401 29 N N -0.220 118.483 118.700 0.004 0.000 2.741 29 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 29 N C -1.442 174.172 175.510 0.173 0.000 1.115 29 N CA -0.007 53.088 53.050 0.075 0.000 0.724 29 N CB -0.570 37.948 38.487 0.051 0.000 1.090 29 N HN 0.007 nan 8.380 nan 0.000 0.558 30 V N 0.691 120.666 119.914 0.102 0.000 2.488 30 V HA 0.279 4.399 4.120 -0.000 0.000 0.293 30 V C -0.311 175.800 176.094 0.029 0.000 1.027 30 V CA -0.540 61.806 62.300 0.076 0.000 0.862 30 V CB 1.860 33.733 31.823 0.083 0.000 1.008 30 V HN 0.091 nan 8.190 nan 0.000 0.428 31 E N 3.154 123.361 120.200 0.011 0.000 2.151 31 E HA 0.703 5.053 4.350 -0.000 0.000 0.275 31 E C -1.116 175.473 176.600 -0.019 0.000 0.936 31 E CA -0.474 55.923 56.400 -0.005 0.000 0.777 31 E CB 2.467 32.162 29.700 -0.008 0.000 1.108 31 E HN 0.502 nan 8.360 nan 0.000 0.401 32 V N 1.854 121.751 119.914 -0.028 0.000 2.680 32 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 32 V C 0.487 176.532 176.094 -0.081 0.000 1.052 32 V CA -1.015 61.257 62.300 -0.048 0.000 0.908 32 V CB 2.021 33.825 31.823 -0.032 0.000 1.001 32 V HN 0.762 nan 8.190 nan 0.000 0.431 33 G N 1.566 110.300 108.800 -0.111 0.000 2.420 33 G HA2 0.513 4.473 3.960 -0.000 0.000 0.284 33 G HA3 0.513 4.473 3.960 -0.000 0.000 0.284 33 G C -0.318 174.448 174.900 -0.223 0.000 1.177 33 G CA -0.461 44.553 45.100 -0.143 0.000 0.841 33 G HN 0.762 nan 8.290 nan 0.000 0.527 34 E N 0.183 120.230 120.200 -0.254 0.000 2.413 34 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 34 E C -0.533 175.746 176.600 -0.534 0.000 1.015 34 E CA 0.195 56.327 56.400 -0.448 0.000 0.916 34 E CB 0.487 29.956 29.700 -0.384 0.000 0.947 34 E HN 0.619 nan 8.360 nan 0.000 0.440 35 Y N -0.944 118.878 120.300 -0.796 0.000 4.929 35 Y HA -0.274 4.276 4.550 -0.000 0.000 0.252 35 Y C 0.289 175.893 175.900 -0.494 0.000 0.950 35 Y CA 0.501 58.049 58.100 -0.920 0.000 1.935 35 Y CB -1.642 36.223 38.460 -0.991 0.000 1.440 35 Y HN 0.288 nan 8.280 nan 0.000 0.567 36 S N 1.001 116.546 115.700 -0.259 0.000 2.523 36 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 36 S C -0.447 174.214 174.600 0.100 0.000 1.281 36 S CA -0.318 57.844 58.200 -0.064 0.000 1.050 36 S CB 0.491 63.606 63.200 -0.141 0.000 0.937 36 S HN 0.307 nan 8.310 nan 0.000 0.492 37 Y N 1.202 121.556 120.300 0.090 0.000 2.570 37 Y HA 0.766 5.316 4.550 -0.000 0.000 0.345 37 Y C -1.249 174.695 175.900 0.073 0.000 1.014 37 Y CA -1.814 56.405 58.100 0.198 0.000 1.063 37 Y CB 0.697 39.359 38.460 0.338 0.000 1.272 37 Y HN 0.555 nan 8.280 nan 0.000 0.477 38 Y N 1.800 122.035 120.300 -0.110 0.000 2.393 38 Y HA 0.483 5.032 4.550 -0.000 0.000 0.341 38 Y C -1.391 174.533 175.900 0.040 0.000 0.988 38 Y CA -1.835 56.111 58.100 -0.256 0.000 1.078 38 Y CB 1.776 40.029 38.460 -0.346 0.000 1.203 38 Y HN 0.848 nan 8.280 nan 0.000 0.453 39 D N 3.749 123.812 120.400 -0.561 0.000 2.473 39 D HA 0.190 4.829 4.640 -0.000 0.000 0.226 39 D C -0.534 175.337 176.300 -0.716 0.000 1.089 39 D CA 0.139 53.922 54.000 -0.362 0.000 0.883 39 D CB 0.748 41.501 40.800 -0.078 0.000 1.029 39 D HN 0.512 nan 8.370 nan 0.000 0.517 40 S N 3.030 118.384 115.700 -0.576 0.000 2.573 40 S HA -0.082 4.388 4.470 -0.000 0.000 0.297 40 S C 1.241 175.742 174.600 -0.164 0.000 1.280 40 S CA 0.131 58.117 58.200 -0.355 0.000 1.061 40 S CB 0.674 63.858 63.200 -0.026 0.000 0.812 40 S HN 0.562 nan 8.310 nan 0.000 0.500 41 K N 3.033 123.406 120.400 -0.045 0.000 2.020 41 K HA 0.105 4.425 4.320 -0.000 0.000 0.206 41 K C 0.276 176.892 176.600 0.028 0.000 1.038 41 K CA 0.763 57.058 56.287 0.012 0.000 0.947 41 K CB -0.074 32.469 32.500 0.071 0.000 0.744 41 K HN 0.586 nan 8.250 nan 0.000 0.442 42 N N -0.183 118.550 118.700 0.056 0.000 2.467 42 N HA 0.143 4.883 4.740 -0.000 0.000 0.278 42 N C -0.257 175.287 175.510 0.057 0.000 1.306 42 N CA 0.628 53.707 53.050 0.048 0.000 0.905 42 N CB 1.297 39.813 38.487 0.048 0.000 1.236 42 N HN 0.541 nan 8.380 nan 0.000 0.509 43 G N 1.226 110.065 108.800 0.064 0.000 2.148 43 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.254 43 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.254 43 G C 0.094 175.073 174.900 0.133 0.000 0.981 43 G CA 0.298 45.447 45.100 0.082 0.000 0.670 43 G HN 0.512 nan 8.290 nan 0.000 0.528 44 E N 1.207 121.506 120.200 0.165 0.000 2.373 44 E HA 0.466 4.816 4.350 -0.000 0.000 0.263 44 E C 0.368 177.144 176.600 0.294 0.000 1.073 44 E CA 0.254 56.771 56.400 0.195 0.000 0.894 44 E CB 0.539 30.346 29.700 0.178 0.000 1.008 44 E HN 0.500 nan 8.360 nan 0.000 0.420 45 T N 0.361 115.048 114.554 0.222 0.000 2.889 45 T HA 0.164 4.514 4.350 -0.000 0.000 0.291 45 T C 0.661 175.466 174.700 0.175 0.000 0.995 45 T CA -0.770 61.467 62.100 0.228 0.000 1.092 45 T CB 0.413 69.361 68.868 0.132 0.000 0.954 45 T HN 0.437 nan 8.240 nan 0.000 0.506 46 F N 2.336 122.263 119.950 -0.038 0.000 2.287 46 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 46 F C 2.015 177.660 175.800 -0.258 0.000 1.069 46 F CA 1.450 59.209 58.000 -0.401 0.000 1.372 46 F CB -0.438 38.292 39.000 -0.450 0.000 1.056 46 F HN 0.783 nan 8.300 nan 0.000 0.523 47 D N -0.538 119.738 120.400 -0.207 0.000 2.264 47 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 47 D C 1.386 177.514 176.300 -0.287 0.000 0.966 47 D CA 0.772 54.615 54.000 -0.261 0.000 0.864 47 D CB -0.433 40.303 40.800 -0.106 0.000 0.933 47 D HN 0.269 nan 8.370 nan 0.000 0.499 48 K N 0.077 120.338 120.400 -0.231 0.000 2.418 48 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 48 K C 1.807 178.242 176.600 -0.276 0.000 1.035 48 K CA 0.289 56.463 56.287 -0.190 0.000 1.003 48 K CB 0.042 32.489 32.500 -0.088 0.000 0.793 48 K HN 0.183 nan 8.250 nan 0.000 0.494 49 Q N 0.309 119.834 119.800 -0.458 0.000 2.451 49 Q HA 0.148 4.488 4.340 -0.000 0.000 0.206 49 Q C 0.433 176.114 176.000 -0.531 0.000 0.947 49 Q CA 0.328 55.828 55.803 -0.506 0.000 0.937 49 Q CB 0.114 28.421 28.738 -0.718 0.000 1.025 49 Q HN 0.311 nan 8.270 nan 0.000 0.511 50 I N 1.919 122.170 120.570 -0.532 0.000 2.330 50 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 50 I C -0.419 175.501 176.117 -0.328 0.000 1.025 50 I CA -0.271 60.779 61.300 -0.417 0.000 1.197 50 I CB 0.732 38.495 38.000 -0.394 0.000 1.358 50 I HN -0.162 nan 8.210 nan 0.000 0.467 51 L N 6.386 127.402 121.223 -0.345 0.000 2.344 51 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 51 L C -0.397 176.229 176.870 -0.405 0.000 1.035 51 L CA -1.078 53.457 54.840 -0.508 0.000 0.807 51 L CB 0.429 42.039 42.059 -0.748 0.000 1.237 51 L HN 0.501 nan 8.230 nan 0.000 0.442 52 Y N -0.021 120.141 120.300 -0.231 0.000 3.305 52 Y HA -0.283 4.267 4.550 -0.000 0.000 0.212 52 Y C 0.304 175.807 175.900 -0.660 0.000 1.248 52 Y CA 0.501 58.312 58.100 -0.483 0.000 1.359 52 Y CB -2.677 35.609 38.460 -0.290 0.000 1.407 52 Y HN 0.557 nan 8.280 nan 0.000 0.572 53 H N 0.333 119.071 119.070 -0.552 0.000 2.581 53 H HA 0.481 5.037 4.556 -0.000 0.000 0.308 53 H C -0.722 174.425 175.328 -0.301 0.000 1.040 53 H CA -0.687 55.130 56.048 -0.385 0.000 1.231 53 H CB 0.453 30.095 29.762 -0.200 0.000 1.396 53 H HN 0.297 nan 8.280 nan 0.000 0.467 54 Y N 5.162 125.452 120.300 -0.015 0.000 2.376 54 Y HA 0.202 4.752 4.550 -0.000 0.000 0.340 54 Y C -1.753 174.049 175.900 -0.163 0.000 0.965 54 Y CA -2.535 55.506 58.100 -0.098 0.000 1.078 54 Y CB 1.644 40.090 38.460 -0.023 0.000 1.193 54 Y HN 0.613 nan 8.280 nan 0.000 0.452 55 P HA -0.214 nan 4.420 nan 0.000 0.215 55 P C 1.641 178.938 177.300 -0.004 0.000 1.153 55 P CA 1.392 64.453 63.100 -0.065 0.000 0.853 55 P CB 0.397 32.062 31.700 -0.059 0.000 0.788 56 I N -1.134 119.451 120.570 0.025 0.000 2.248 56 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 56 I C 1.991 178.133 176.117 0.041 0.000 1.107 56 I CA 1.374 62.686 61.300 0.021 0.000 1.373 56 I CB -0.250 37.752 38.000 0.002 0.000 1.055 56 I HN -0.128 nan 8.210 nan 0.000 0.418 57 L N -0.118 121.155 121.223 0.083 0.000 2.201 57 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 57 L C 1.261 178.164 176.870 0.056 0.000 1.105 57 L CA 1.077 55.966 54.840 0.082 0.000 0.775 57 L CB -0.549 41.587 42.059 0.128 0.000 0.913 57 L HN 0.460 nan 8.230 nan 0.000 0.440 58 N N 0.639 119.366 118.700 0.045 0.000 2.741 58 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 58 N C -0.667 174.879 175.510 0.060 0.000 1.115 58 N CA 0.634 53.706 53.050 0.037 0.000 0.724 58 N CB -0.489 38.012 38.487 0.024 0.000 1.090 58 N HN 0.498 nan 8.380 nan 0.000 0.558 59 D N 0.582 121.040 120.400 0.096 0.000 2.225 59 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 59 D C 0.105 176.500 176.300 0.158 0.000 1.052 59 D CA 0.135 54.188 54.000 0.090 0.000 0.909 59 D CB 1.105 41.943 40.800 0.063 0.000 1.186 59 D HN 0.075 nan 8.370 nan 0.000 0.431 60 K N 0.764 121.210 120.400 0.077 0.000 2.208 60 K HA 0.531 4.851 4.320 -0.000 0.000 0.247 60 K C -0.748 175.833 176.600 -0.032 0.000 0.953 60 K CA -1.191 55.139 56.287 0.073 0.000 0.837 60 K CB 2.212 34.739 32.500 0.046 0.000 1.131 60 K HN 0.323 nan 8.250 nan 0.000 0.431 61 L N 1.708 122.899 121.223 -0.055 0.000 2.325 61 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 61 L C -1.308 175.534 176.870 -0.047 0.000 1.004 61 L CA -0.206 54.566 54.840 -0.113 0.000 0.823 61 L CB 1.064 42.991 42.059 -0.220 0.000 1.236 61 L HN 0.471 nan 8.230 nan 0.000 0.415 62 K N 5.431 125.802 120.400 -0.049 0.000 2.397 62 K HA 0.732 5.052 4.320 -0.000 0.000 0.253 62 K C -1.383 175.185 176.600 -0.053 0.000 0.932 62 K CA -0.193 56.070 56.287 -0.040 0.000 0.795 62 K CB 2.064 34.541 32.500 -0.037 0.000 1.159 62 K HN 0.581 nan 8.250 nan 0.000 0.424 63 I N 1.872 122.409 120.570 -0.056 0.000 2.533 63 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 63 I C 0.659 176.711 176.117 -0.108 0.000 1.056 63 I CA -0.822 60.431 61.300 -0.078 0.000 1.057 63 I CB 2.196 40.163 38.000 -0.055 0.000 1.240 63 I HN 0.716 nan 8.210 nan 0.000 0.423 64 G N 4.638 113.347 108.800 -0.151 0.000 2.489 64 G HA2 0.366 4.325 3.960 -0.000 0.000 0.271 64 G HA3 0.366 4.325 3.960 -0.000 0.000 0.271 64 G C -0.379 174.402 174.900 -0.198 0.000 1.427 64 G CA -0.400 44.582 45.100 -0.195 0.000 1.057 64 G HN 0.508 nan 8.290 nan 0.000 0.532 65 K N -1.686 118.575 120.400 -0.230 0.000 2.106 65 K HA 0.483 4.803 4.320 -0.000 0.000 0.246 65 K C -0.625 175.903 176.600 -0.120 0.000 0.987 65 K CA -0.596 55.559 56.287 -0.220 0.000 0.904 65 K CB 0.889 33.298 32.500 -0.151 0.000 1.071 65 K HN 0.265 nan 8.250 nan 0.000 0.453 66 F N -0.855 119.099 119.950 0.007 0.000 3.067 66 F HA -0.280 4.247 4.527 -0.000 0.000 0.279 66 F C -0.312 175.518 175.800 0.050 0.000 0.945 66 F CA -0.135 57.920 58.000 0.092 0.000 0.948 66 F CB -1.892 37.197 39.000 0.149 0.000 0.898 66 F HN 0.307 nan 8.300 nan 0.000 0.746 67 C N 0.701 120.047 119.300 0.077 0.000 2.341 67 C HA 0.655 5.115 4.460 -0.000 0.000 0.338 67 C C 0.747 175.710 174.990 -0.046 0.000 1.257 67 C CA -0.523 58.497 59.018 0.003 0.000 1.883 67 C CB 1.372 29.052 27.740 -0.100 0.000 2.334 67 C HN 0.447 nan 8.230 nan 0.000 0.524 68 S N 3.445 119.112 115.700 -0.056 0.000 2.520 68 S HA 0.501 4.971 4.470 -0.000 0.000 0.324 68 S C -0.502 173.988 174.600 -0.182 0.000 1.069 68 S CA -0.200 57.824 58.200 -0.293 0.000 1.121 68 S CB 0.141 63.340 63.200 -0.003 0.000 0.971 68 S HN 0.544 nan 8.310 nan 0.000 0.463 69 I N 2.977 123.296 120.570 -0.419 0.000 2.312 69 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 69 I C 1.096 177.171 176.117 -0.071 0.000 1.008 69 I CA -0.514 60.687 61.300 -0.164 0.000 1.226 69 I CB 1.156 39.010 38.000 -0.243 0.000 1.371 69 I HN 0.645 nan 8.210 nan 0.000 0.468 70 G N 7.231 116.067 108.800 0.061 0.000 2.634 70 G HA2 0.346 4.306 3.960 -0.000 0.000 0.255 70 G HA3 0.346 4.306 3.960 -0.000 0.000 0.255 70 G C -2.561 172.379 174.900 0.067 0.000 1.205 70 G CA -1.009 44.136 45.100 0.075 0.000 0.884 70 G HN 0.329 nan 8.290 nan 0.000 0.549 71 P HA 0.132 nan 4.420 nan 0.000 0.269 71 P C 0.944 178.328 177.300 0.141 0.000 1.209 71 P CA 1.214 64.309 63.100 -0.009 0.000 0.776 71 P CB 1.000 32.678 31.700 -0.038 0.000 0.876 72 G N 1.069 110.017 108.800 0.247 0.000 2.245 72 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 72 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 72 G C 0.148 175.159 174.900 0.184 0.000 0.985 72 G CA 0.093 45.310 45.100 0.195 0.000 0.625 72 G HN 0.559 nan 8.290 nan 0.000 0.536 73 V N 1.927 121.990 119.914 0.248 0.000 2.617 73 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 73 V C 0.873 177.042 176.094 0.126 0.000 1.040 73 V CA 1.369 63.773 62.300 0.173 0.000 1.149 73 V CB 1.080 33.024 31.823 0.200 0.000 0.914 73 V HN 0.381 nan 8.190 nan 0.000 0.487 74 T N 6.758 121.334 114.554 0.036 0.000 2.841 74 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 74 T C -0.345 174.315 174.700 -0.067 0.000 1.000 74 T CA -0.278 61.794 62.100 -0.046 0.000 0.977 74 T CB 1.310 70.147 68.868 -0.051 0.000 0.979 74 T HN 0.387 nan 8.240 nan 0.000 0.446 75 I N 3.421 123.907 120.570 -0.139 0.000 2.355 75 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 75 I C -0.596 175.429 176.117 -0.153 0.000 0.999 75 I CA -0.638 60.581 61.300 -0.135 0.000 1.163 75 I CB 1.194 39.096 38.000 -0.164 0.000 1.316 75 I HN 0.503 nan 8.210 nan 0.000 0.454 76 I N 7.450 127.968 120.570 -0.088 0.000 2.291 76 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 76 I C 0.359 176.452 176.117 -0.040 0.000 1.050 76 I CA -0.194 61.091 61.300 -0.025 0.000 1.245 76 I CB 0.541 38.573 38.000 0.054 0.000 1.405 76 I HN 0.467 nan 8.210 nan 0.000 0.478 77 M N 4.132 123.692 119.600 -0.066 0.000 1.960 77 M HA 0.203 4.683 4.480 -0.000 0.000 0.229 77 M C 1.332 177.616 176.300 -0.027 0.000 1.234 77 M CA 0.059 55.300 55.300 -0.098 0.000 0.952 77 M CB -0.018 32.472 32.600 -0.183 0.000 1.294 77 M HN 0.415 nan 8.290 nan 0.000 0.514 78 N N 0.290 118.971 118.700 -0.033 0.000 2.461 78 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 78 N C 1.238 176.727 175.510 -0.036 0.000 1.134 78 N CA 0.449 53.484 53.050 -0.025 0.000 0.878 78 N CB -0.015 38.471 38.487 -0.001 0.000 0.972 78 N HN 0.790 nan 8.380 nan 0.000 0.456 79 G N 0.462 109.206 108.800 -0.094 0.000 2.708 79 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.210 79 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.210 79 G C 1.122 175.989 174.900 -0.055 0.000 1.141 79 G CA 0.570 45.635 45.100 -0.057 0.000 0.788 79 G HN 0.329 nan 8.290 nan 0.000 0.531 80 A N -0.110 122.541 122.820 -0.282 0.000 2.508 80 A HA 0.342 4.662 4.320 -0.000 0.000 0.257 80 A C 0.515 178.008 177.584 -0.152 0.000 1.226 80 A CA -0.504 51.261 52.037 -0.455 0.000 0.947 80 A CB 0.178 18.442 19.000 -1.227 0.000 1.079 80 A HN 0.193 nan 8.150 nan 0.000 0.531 81 N N 1.496 120.154 118.700 -0.070 0.000 2.513 81 N HA 0.134 4.874 4.740 -0.000 0.000 0.268 81 N C -0.502 175.044 175.510 0.060 0.000 1.180 81 N CA 0.441 53.496 53.050 0.008 0.000 0.948 81 N CB 0.181 38.666 38.487 -0.003 0.000 1.083 81 N HN 0.444 nan 8.380 nan 0.000 0.455 82 H N 0.732 119.762 119.070 -0.066 0.000 2.483 82 H HA 0.204 4.760 4.556 -0.000 0.000 0.338 82 H C 0.343 175.657 175.328 -0.024 0.000 1.152 82 H CA -0.689 55.329 56.048 -0.050 0.000 1.264 82 H CB 1.873 31.605 29.762 -0.050 0.000 1.510 82 H HN 0.319 nan 8.280 nan 0.000 0.530 83 R N 2.267 122.792 120.500 0.042 0.000 2.537 83 R HA 0.045 4.385 4.340 -0.000 0.000 0.280 83 R C -0.059 176.283 176.300 0.071 0.000 1.058 83 R CA 0.171 56.295 56.100 0.040 0.000 1.057 83 R CB 0.411 30.724 30.300 0.022 0.000 0.973 83 R HN 0.647 nan 8.270 nan 0.000 0.438 84 M N 3.555 123.186 119.600 0.052 0.000 2.596 84 M HA 0.126 4.606 4.480 -0.000 0.000 0.364 84 M C -0.105 176.217 176.300 0.035 0.000 1.158 84 M CA -0.263 55.066 55.300 0.048 0.000 0.940 84 M CB 1.072 33.694 32.600 0.036 0.000 1.388 84 M HN 0.595 nan 8.290 nan 0.000 0.522 85 D N 0.766 121.186 120.400 0.034 0.000 2.234 85 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 85 D C 1.354 177.670 176.300 0.027 0.000 0.962 85 D CA 1.113 55.128 54.000 0.025 0.000 0.855 85 D CB 0.661 41.473 40.800 0.021 0.000 0.951 85 D HN 0.509 nan 8.370 nan 0.000 0.500 86 G N 0.276 109.100 108.800 0.040 0.000 3.420 86 G HA2 0.179 4.139 3.960 -0.000 0.000 0.183 86 G HA3 0.179 4.139 3.960 -0.000 0.000 0.183 86 G C -0.538 174.400 174.900 0.064 0.000 1.315 86 G CA 0.026 45.152 45.100 0.043 0.000 0.958 86 G HN 0.164 nan 8.290 nan 0.000 0.745 87 S N 0.155 115.913 115.700 0.096 0.000 2.580 87 S HA 0.372 4.842 4.470 -0.000 0.000 0.274 87 S C 1.448 176.136 174.600 0.147 0.000 1.329 87 S CA 0.801 59.077 58.200 0.127 0.000 1.036 87 S CB 1.081 64.400 63.200 0.198 0.000 0.919 87 S HN 0.961 nan 8.310 nan 0.000 0.515 88 T N 2.050 116.688 114.554 0.141 0.000 3.107 88 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 88 T C 0.314 175.183 174.700 0.282 0.000 1.096 88 T CA -0.127 62.092 62.100 0.197 0.000 1.012 88 T CB -0.528 68.411 68.868 0.117 0.000 0.977 88 T HN 0.632 nan 8.240 nan 0.000 0.527 89 Y N 4.845 125.146 120.300 0.003 0.000 2.537 89 Y HA 0.287 4.837 4.550 -0.000 0.000 0.339 89 Y C -2.125 173.648 175.900 -0.212 0.000 1.066 89 Y CA -2.930 55.067 58.100 -0.172 0.000 1.357 89 Y CB 0.857 38.988 38.460 -0.549 0.000 1.175 89 Y HN 0.066 nan 8.280 nan 0.000 0.525 90 P HA -0.004 nan 4.420 nan 0.000 0.241 90 P C 0.263 177.426 177.300 -0.229 0.000 1.760 90 P CA 0.394 63.289 63.100 -0.341 0.000 1.081 90 P CB -0.516 30.933 31.700 -0.419 0.000 1.975 91 F N 2.592 122.532 119.950 -0.018 0.000 2.065 91 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 91 F C 2.423 178.413 175.800 0.316 0.000 1.112 91 F CA 2.589 60.626 58.000 0.061 0.000 1.212 91 F CB -1.552 37.234 39.000 -0.355 0.000 0.975 91 F HN 0.259 nan 8.300 nan 0.000 0.476 92 N N 0.557 119.474 118.700 0.362 0.000 2.184 92 N HA -0.252 4.488 4.740 -0.000 0.000 0.190 92 N C 1.621 177.220 175.510 0.147 0.000 1.011 92 N CA 1.332 54.550 53.050 0.281 0.000 0.867 92 N CB -0.770 37.800 38.487 0.139 0.000 0.993 92 N HN 0.240 nan 8.380 nan 0.000 0.433 93 L N -0.502 120.683 121.223 -0.063 0.000 2.129 93 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 93 L C 0.886 177.510 176.870 -0.410 0.000 1.087 93 L CA 1.571 56.185 54.840 -0.376 0.000 0.757 93 L CB -0.550 41.054 42.059 -0.759 0.000 0.896 93 L HN 0.273 nan 8.230 nan 0.000 0.434 94 F N -0.612 119.480 119.950 0.236 0.000 2.664 94 F HA 0.380 4.907 4.527 -0.000 0.000 0.301 94 F C 1.862 177.734 175.800 0.120 0.000 1.126 94 F CA 0.116 58.233 58.000 0.194 0.000 1.373 94 F CB -1.098 38.063 39.000 0.269 0.000 1.042 94 F HN 0.168 nan 8.300 nan 0.000 0.535 95 G N 1.138 110.097 108.800 0.264 0.000 2.672 95 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.356 95 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.356 95 G C 0.867 175.811 174.900 0.073 0.000 1.312 95 G CA 0.691 45.894 45.100 0.172 0.000 0.980 95 G HN 0.481 nan 8.290 nan 0.000 0.540 96 N N 0.926 119.623 118.700 -0.004 0.000 2.710 96 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 96 N C 1.445 176.897 175.510 -0.097 0.000 1.059 96 N CA 2.540 55.537 53.050 -0.088 0.000 0.720 96 N CB -1.291 37.081 38.487 -0.192 0.000 0.983 96 N HN 2.350 nan 8.380 nan 0.000 0.544 97 G N -2.348 106.472 108.800 0.033 0.000 2.238 97 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 97 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 97 G C 0.532 175.652 174.900 0.367 0.000 0.996 97 G CA 0.339 45.515 45.100 0.126 0.000 0.632 97 G HN 0.315 nan 8.290 nan 0.000 0.503 98 W N 1.604 123.017 121.300 0.189 0.000 2.737 98 W HA 0.337 4.997 4.660 -0.000 0.000 0.262 98 W C 2.065 178.712 176.519 0.213 0.000 1.282 98 W CA 1.137 58.666 57.345 0.306 0.000 1.386 98 W CB -0.357 29.329 29.460 0.377 0.000 1.099 98 W HN 0.515 nan 8.180 nan 0.000 0.621 99 E N 0.999 121.385 120.200 0.310 0.000 2.219 99 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 99 E C 1.824 178.456 176.600 0.054 0.000 0.998 99 E CA 1.688 58.179 56.400 0.153 0.000 0.818 99 E CB -0.792 28.957 29.700 0.082 0.000 0.741 99 E HN 0.244 nan 8.360 nan 0.000 0.477 100 K N 1.181 121.562 120.400 -0.032 0.000 2.211 100 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 100 K C 0.181 176.594 176.600 -0.312 0.000 1.047 100 K CA 1.205 57.368 56.287 -0.207 0.000 0.935 100 K CB -0.158 32.154 32.500 -0.312 0.000 0.728 100 K HN 0.320 nan 8.250 nan 0.000 0.452 101 H N 1.180 120.281 119.070 0.052 0.000 2.553 101 H HA 0.150 4.706 4.556 -0.000 0.000 0.222 101 H C -0.333 175.010 175.328 0.025 0.000 1.779 101 H CA -0.089 55.962 56.048 0.006 0.000 1.241 101 H CB -0.474 29.251 29.762 -0.062 0.000 1.647 101 H HN 0.284 nan 8.280 nan 0.000 0.523 102 M N 1.935 121.571 119.600 0.059 0.000 2.336 102 M HA 0.420 4.900 4.480 -0.000 0.000 0.342 102 M C -2.582 173.731 176.300 0.021 0.000 1.128 102 M CA -1.627 53.697 55.300 0.041 0.000 1.016 102 M CB 1.659 34.266 32.600 0.011 0.000 1.665 102 M HN -0.046 nan 8.290 nan 0.000 0.445 103 P HA 0.068 nan 4.420 nan 0.000 0.269 103 P C -1.393 175.906 177.300 -0.003 0.000 1.211 103 P CA 0.110 63.212 63.100 0.004 0.000 0.781 103 P CB 0.440 32.133 31.700 -0.011 0.000 0.877 104 K N 1.212 121.612 120.400 -0.001 0.000 2.095 104 K HA 0.261 4.581 4.320 -0.000 0.000 0.252 104 K C 1.256 177.855 176.600 -0.002 0.000 0.977 104 K CA -0.825 55.461 56.287 -0.003 0.000 0.900 104 K CB 0.741 33.241 32.500 -0.001 0.000 1.060 104 K HN 0.332 nan 8.250 nan 0.000 0.449 105 L N 1.828 123.050 121.223 -0.002 0.000 2.042 105 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 105 L C 1.164 178.037 176.870 0.005 0.000 1.076 105 L CA 2.159 57.000 54.840 0.002 0.000 0.749 105 L CB -0.810 41.251 42.059 0.004 0.000 0.893 105 L HN 0.766 nan 8.230 nan 0.000 0.432 106 D N -1.928 118.475 120.400 0.004 0.000 2.392 106 D HA -0.174 4.466 4.640 -0.000 0.000 0.228 106 D C 1.833 178.136 176.300 0.006 0.000 1.003 106 D CA 0.336 54.339 54.000 0.005 0.000 0.917 106 D CB -0.048 40.754 40.800 0.004 0.000 0.890 106 D HN 0.394 nan 8.370 nan 0.000 0.532 107 Q N -0.263 119.540 119.800 0.005 0.000 2.396 107 Q HA 0.207 4.547 4.340 -0.000 0.000 0.209 107 Q C 0.088 176.092 176.000 0.006 0.000 0.906 107 Q CA 0.021 55.828 55.803 0.007 0.000 0.927 107 Q CB 0.576 29.318 28.738 0.007 0.000 1.069 107 Q HN 0.360 nan 8.270 nan 0.000 0.523 108 L N 2.580 123.806 121.223 0.004 0.000 2.276 108 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 108 L C -2.208 174.667 176.870 0.009 0.000 1.061 108 L CA -2.144 52.698 54.840 0.003 0.000 0.807 108 L CB 0.572 42.631 42.059 0.000 0.000 1.177 108 L HN -0.147 nan 8.230 nan 0.000 0.429 109 P HA 0.138 nan 4.420 nan 0.000 0.271 109 P C -0.826 176.479 177.300 0.008 0.000 1.233 109 P CA 0.078 63.183 63.100 0.009 0.000 0.764 109 P CB 0.313 32.020 31.700 0.011 0.000 0.825 110 I N 4.289 124.864 120.570 0.008 0.000 2.362 110 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 110 I C 1.270 177.388 176.117 0.002 0.000 0.994 110 I CA -0.512 60.792 61.300 0.008 0.000 1.158 110 I CB 1.787 39.795 38.000 0.013 0.000 1.315 110 I HN 0.324 nan 8.210 nan 0.000 0.451 111 K N 3.818 124.217 120.400 -0.003 0.000 2.426 111 K HA 0.305 4.625 4.320 -0.000 0.000 0.193 111 K C 0.895 177.490 176.600 -0.008 0.000 1.028 111 K CA 0.229 56.512 56.287 -0.007 0.000 1.047 111 K CB 0.487 32.979 32.500 -0.012 0.000 0.821 111 K HN 0.943 nan 8.250 nan 0.000 0.513 112 G N 1.428 110.225 108.800 -0.006 0.000 2.409 112 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.421 112 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.421 112 G C -1.582 173.310 174.900 -0.013 0.000 1.259 112 G CA -0.905 44.192 45.100 -0.006 0.000 1.011 112 G HN 0.068 nan 8.290 nan 0.000 0.497 113 D N 0.121 120.513 120.400 -0.015 0.000 2.354 113 D HA 0.598 5.238 4.640 -0.000 0.000 0.247 113 D C 0.255 176.530 176.300 -0.042 0.000 1.138 113 D CA 0.455 54.440 54.000 -0.025 0.000 0.958 113 D CB 1.173 41.963 40.800 -0.016 0.000 1.144 113 D HN 0.390 nan 8.370 nan 0.000 0.458 114 T N 1.585 116.102 114.554 -0.063 0.000 2.772 114 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 114 T C -0.131 174.530 174.700 -0.065 0.000 0.994 114 T CA -0.607 61.451 62.100 -0.071 0.000 0.951 114 T CB 0.451 69.259 68.868 -0.100 0.000 0.933 114 T HN 0.116 nan 8.240 nan 0.000 0.447 115 I N 4.521 125.056 120.570 -0.057 0.000 2.406 115 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 115 I C -0.424 175.650 176.117 -0.071 0.000 0.999 115 I CA -0.846 60.419 61.300 -0.059 0.000 1.124 115 I CB 1.802 39.772 38.000 -0.050 0.000 1.289 115 I HN 0.559 nan 8.210 nan 0.000 0.441 116 I N 4.435 124.955 120.570 -0.083 0.000 2.410 116 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 116 I C 1.048 177.080 176.117 -0.141 0.000 1.009 116 I CA -0.297 60.942 61.300 -0.102 0.000 1.111 116 I CB 2.034 39.981 38.000 -0.088 0.000 1.262 116 I HN 0.729 nan 8.210 nan 0.000 0.443 117 G N 5.738 114.433 108.800 -0.176 0.000 2.418 117 G HA2 0.064 4.024 3.960 -0.000 0.000 0.276 117 G HA3 0.064 4.024 3.960 -0.000 0.000 0.276 117 G C -0.035 174.644 174.900 -0.368 0.000 1.442 117 G CA -0.371 44.572 45.100 -0.262 0.000 1.066 117 G HN 0.620 nan 8.290 nan 0.000 0.553 118 N N -0.179 118.141 118.700 -0.633 0.000 2.430 118 N HA 0.253 4.993 4.740 -0.000 0.000 0.298 118 N C -0.516 174.531 175.510 -0.772 0.000 1.130 118 N CA -0.324 52.213 53.050 -0.854 0.000 0.894 118 N CB 1.639 39.081 38.487 -1.742 0.000 1.209 118 N HN 0.511 nan 8.380 nan 0.000 0.503 119 D N 0.058 120.211 120.400 -0.411 0.000 2.772 119 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 119 D C -1.235 175.011 176.300 -0.091 0.000 1.143 119 D CA 0.555 54.490 54.000 -0.108 0.000 0.700 119 D CB -0.857 39.917 40.800 -0.044 0.000 1.076 119 D HN 0.151 nan 8.370 nan 0.000 0.430 120 V N 1.038 120.892 119.914 -0.100 0.000 2.427 120 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 120 V C 0.210 176.366 176.094 0.104 0.000 1.034 120 V CA -0.732 61.537 62.300 -0.051 0.000 0.893 120 V CB 1.413 33.165 31.823 -0.118 0.000 0.982 120 V HN 0.317 nan 8.190 nan 0.000 0.452 121 W N 7.404 128.661 121.300 -0.071 0.000 2.294 121 W HA 0.667 5.327 4.660 0.000 0.000 0.314 121 W C -0.856 175.630 176.519 -0.055 0.000 1.044 121 W CA -1.784 55.534 57.345 -0.046 0.000 1.284 121 W CB 0.826 30.284 29.460 -0.002 0.000 1.231 121 W HN 0.408 nan 8.180 nan 0.000 0.419 122 I N 7.343 127.926 120.570 0.022 0.000 2.330 122 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 122 I C 1.278 177.262 176.117 -0.222 0.000 1.001 122 I CA -0.824 60.375 61.300 -0.167 0.000 1.193 122 I CB 0.713 38.676 38.000 -0.062 0.000 1.345 122 I HN 0.563 nan 8.210 nan 0.000 0.461 123 G N 5.280 113.823 108.800 -0.428 0.000 2.716 123 G HA2 0.069 4.029 3.960 -0.000 0.000 0.251 123 G HA3 0.069 4.029 3.960 -0.000 0.000 0.251 123 G C -0.048 174.805 174.900 -0.079 0.000 1.224 123 G CA -0.553 44.370 45.100 -0.295 0.000 0.891 123 G HN 0.751 nan 8.290 nan 0.000 0.561 124 K N -0.311 120.081 120.400 -0.013 0.000 2.319 124 K HA 0.043 4.363 4.320 -0.000 0.000 0.265 124 K C -0.243 176.363 176.600 0.011 0.000 1.000 124 K CA 0.386 56.689 56.287 0.027 0.000 0.943 124 K CB 0.332 32.856 32.500 0.041 0.000 0.950 124 K HN 0.460 nan 8.250 nan 0.000 0.485 125 D N -0.126 120.298 120.400 0.041 0.000 2.983 125 D HA -0.151 4.489 4.640 -0.000 0.000 0.225 125 D C -0.414 175.892 176.300 0.010 0.000 1.174 125 D CA 0.730 54.749 54.000 0.032 0.000 0.831 125 D CB -1.275 39.536 40.800 0.019 0.000 1.104 125 D HN 0.307 nan 8.370 nan 0.000 0.421 126 V N 0.790 120.705 119.914 0.002 0.000 2.614 126 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 126 V C 0.858 176.948 176.094 -0.007 0.000 1.049 126 V CA -0.280 62.008 62.300 -0.022 0.000 1.038 126 V CB 1.843 33.638 31.823 -0.048 0.000 0.980 126 V HN -0.066 nan 8.190 nan 0.000 0.481 127 V N 7.025 126.929 119.914 -0.017 0.000 2.435 127 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 127 V C -0.090 175.990 176.094 -0.025 0.000 1.030 127 V CA -0.436 61.854 62.300 -0.016 0.000 0.881 127 V CB 1.659 33.475 31.823 -0.013 0.000 0.983 127 V HN 0.627 nan 8.190 nan 0.000 0.445 128 I N 5.534 126.088 120.570 -0.028 0.000 2.389 128 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 128 I C -0.021 176.074 176.117 -0.037 0.000 0.999 128 I CA -0.366 60.912 61.300 -0.036 0.000 1.129 128 I CB 1.634 39.611 38.000 -0.039 0.000 1.288 128 I HN 0.406 nan 8.210 nan 0.000 0.444 129 M N 6.870 126.450 119.600 -0.033 0.000 2.227 129 M HA 0.386 4.866 4.480 -0.000 0.000 0.316 129 M C -2.315 173.964 176.300 -0.037 0.000 1.144 129 M CA -2.398 52.885 55.300 -0.028 0.000 1.121 129 M CB -0.338 32.248 32.600 -0.023 0.000 1.440 129 M HN 0.098 nan 8.290 nan 0.000 0.473 130 P HA 0.108 nan 4.420 nan 0.000 0.265 130 P C 0.573 177.851 177.300 -0.036 0.000 1.187 130 P CA 0.732 63.809 63.100 -0.039 0.000 0.766 130 P CB 0.187 31.870 31.700 -0.029 0.000 0.820 131 G N 1.009 109.785 108.800 -0.041 0.000 2.221 131 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.265 131 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.265 131 G C 0.037 174.917 174.900 -0.033 0.000 1.041 131 G CA -0.134 44.946 45.100 -0.033 0.000 0.807 131 G HN 0.502 nan 8.290 nan 0.000 0.502 132 V N -0.321 119.568 119.914 -0.041 0.000 2.713 132 V HA 0.678 4.798 4.120 -0.000 0.000 0.307 132 V C 0.423 176.491 176.094 -0.043 0.000 1.052 132 V CA -0.470 61.806 62.300 -0.040 0.000 0.967 132 V CB 1.912 33.709 31.823 -0.042 0.000 1.019 132 V HN 0.311 nan 8.190 nan 0.000 0.459 133 K N 3.950 124.326 120.400 -0.041 0.000 2.507 133 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 133 K C -1.510 175.059 176.600 -0.052 0.000 0.943 133 K CA -0.445 55.815 56.287 -0.045 0.000 0.808 133 K CB 2.242 34.721 32.500 -0.035 0.000 1.142 133 K HN 0.459 nan 8.250 nan 0.000 0.426 134 I N 2.386 122.916 120.570 -0.067 0.000 2.354 134 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 134 I C 0.847 176.903 176.117 -0.101 0.000 1.007 134 I CA -0.372 60.880 61.300 -0.079 0.000 1.167 134 I CB 1.613 39.561 38.000 -0.087 0.000 1.320 134 I HN 0.673 nan 8.210 nan 0.000 0.458 135 G N 4.810 113.556 108.800 -0.091 0.000 2.690 135 G HA2 0.032 3.992 3.960 -0.000 0.000 0.239 135 G HA3 0.032 3.992 3.960 -0.000 0.000 0.239 135 G C -0.104 174.674 174.900 -0.203 0.000 1.233 135 G CA -0.519 44.516 45.100 -0.108 0.000 0.847 135 G HN 0.570 nan 8.290 nan 0.000 0.588 136 D N -0.276 119.975 120.400 -0.248 0.000 2.419 136 D HA 0.243 4.883 4.640 -0.000 0.000 0.236 136 D C 1.539 177.428 176.300 -0.685 0.000 1.165 136 D CA 1.532 55.258 54.000 -0.456 0.000 0.882 136 D CB 0.762 41.310 40.800 -0.420 0.000 1.201 136 D HN 0.811 nan 8.370 nan 0.000 0.443 137 G N 0.666 109.026 108.800 -0.734 0.000 2.270 137 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 137 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 137 G C 0.631 175.274 174.900 -0.428 0.000 0.982 137 G CA 0.756 45.347 45.100 -0.847 0.000 0.628 137 G HN 0.906 nan 8.290 nan 0.000 0.544 138 A N -0.334 122.293 122.820 -0.323 0.000 2.492 138 A HA 0.569 4.889 4.320 -0.000 0.000 0.236 138 A C 0.406 177.952 177.584 -0.062 0.000 1.078 138 A CA 0.795 52.743 52.037 -0.148 0.000 0.773 138 A CB 0.228 19.151 19.000 -0.129 0.000 1.023 138 A HN 0.939 nan 8.150 nan 0.000 0.504 139 I N 1.379 121.918 120.570 -0.051 0.000 2.468 139 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 139 I C -0.982 175.027 176.117 -0.180 0.000 1.039 139 I CA -0.565 60.696 61.300 -0.066 0.000 1.074 139 I CB 2.021 40.021 38.000 0.000 0.000 1.228 139 I HN 0.274 nan 8.210 nan 0.000 0.436 140 V N 6.038 125.798 119.914 -0.258 0.000 2.333 140 V HA 0.461 4.581 4.120 -0.000 0.000 0.274 140 V C 0.779 176.658 176.094 -0.358 0.000 1.028 140 V CA -0.618 61.536 62.300 -0.244 0.000 0.851 140 V CB 1.252 32.967 31.823 -0.180 0.000 1.000 140 V HN 0.838 nan 8.190 nan 0.000 0.456 141 A N 4.467 127.110 122.820 -0.295 0.000 2.507 141 A HA 0.608 4.928 4.320 -0.000 0.000 0.235 141 A C 0.954 178.394 177.584 -0.239 0.000 1.070 141 A CA 0.403 52.259 52.037 -0.301 0.000 0.768 141 A CB 0.176 19.061 19.000 -0.192 0.000 1.011 141 A HN 1.428 nan 8.150 nan 0.000 0.502 142 A N 1.626 124.315 122.820 -0.218 0.000 2.531 142 A HA 0.367 4.687 4.320 -0.000 0.000 0.236 142 A C 1.017 178.548 177.584 -0.088 0.000 1.062 142 A CA 0.506 52.462 52.037 -0.135 0.000 0.760 142 A CB -0.374 18.572 19.000 -0.089 0.000 0.995 142 A HN 1.244 nan 8.150 nan 0.000 0.501 143 N N -0.213 118.450 118.700 -0.061 0.000 2.800 143 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 143 N C -0.083 175.399 175.510 -0.046 0.000 1.078 143 N CA 1.158 54.184 53.050 -0.041 0.000 0.804 143 N CB -1.225 37.243 38.487 -0.031 0.000 1.135 143 N HN 0.615 nan 8.380 nan 0.000 0.565 144 S N 0.082 115.745 115.700 -0.063 0.000 2.603 144 S HA 0.448 4.918 4.470 -0.000 0.000 0.268 144 S C 0.568 175.141 174.600 -0.046 0.000 1.317 144 S CA -0.364 57.799 58.200 -0.060 0.000 1.012 144 S CB 2.341 65.492 63.200 -0.081 0.000 0.926 144 S HN 0.098 nan 8.310 nan 0.000 0.539 145 V N 3.205 123.094 119.914 -0.040 0.000 2.325 145 V HA 0.256 4.376 4.120 -0.000 0.000 0.280 145 V C -0.536 175.537 176.094 -0.035 0.000 1.016 145 V CA -0.662 61.619 62.300 -0.032 0.000 0.818 145 V CB 1.350 33.158 31.823 -0.025 0.000 1.019 145 V HN 0.661 nan 8.190 nan 0.000 0.434 146 V N 6.350 126.241 119.914 -0.038 0.000 2.389 146 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 146 V C 0.996 177.069 176.094 -0.034 0.000 1.049 146 V CA 0.346 62.622 62.300 -0.040 0.000 0.932 146 V CB 1.165 32.960 31.823 -0.047 0.000 1.011 146 V HN 0.793 nan 8.190 nan 0.000 0.475 147 V N 1.842 121.738 119.914 -0.030 0.000 3.635 147 V HA 0.389 4.509 4.120 -0.000 0.000 0.266 147 V C 0.539 176.618 176.094 -0.025 0.000 1.316 147 V CA 0.410 62.694 62.300 -0.026 0.000 1.060 147 V CB 0.064 31.874 31.823 -0.023 0.000 0.820 147 V HN 0.775 nan 8.190 nan 0.000 0.447 148 K N 0.410 120.794 120.400 -0.026 0.000 2.444 148 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 148 K C -1.484 175.099 176.600 -0.027 0.000 0.993 148 K CA -0.574 55.699 56.287 -0.024 0.000 0.847 148 K CB 2.077 34.566 32.500 -0.020 0.000 1.340 148 K HN 0.064 nan 8.250 nan 0.000 0.446 149 D N 1.211 121.597 120.400 -0.024 0.000 2.478 149 D HA 0.127 4.767 4.640 -0.000 0.000 0.234 149 D C -0.298 175.985 176.300 -0.027 0.000 1.154 149 D CA 0.462 54.447 54.000 -0.026 0.000 0.874 149 D CB 0.312 41.101 40.800 -0.019 0.000 1.198 149 D HN 0.376 nan 8.370 nan 0.000 0.455 150 I N 1.076 121.626 120.570 -0.034 0.000 2.474 150 I HA 0.433 4.603 4.170 -0.000 0.000 0.294 150 I C 0.133 176.232 176.117 -0.029 0.000 1.005 150 I CA -0.758 60.521 61.300 -0.035 0.000 1.113 150 I CB 1.862 39.831 38.000 -0.051 0.000 1.289 150 I HN 0.354 nan 8.210 nan 0.000 0.436 151 A N 7.626 130.438 122.820 -0.014 0.000 2.322 151 A HA 0.668 4.988 4.320 -0.000 0.000 0.269 151 A C -2.422 175.165 177.584 0.005 0.000 1.094 151 A CA -1.438 50.602 52.037 0.005 0.000 0.807 151 A CB -0.279 18.737 19.000 0.027 0.000 1.047 151 A HN 0.418 nan 8.150 nan 0.000 0.487 152 P HA 0.011 nan 4.420 nan 0.000 0.265 152 P C -0.698 176.681 177.300 0.131 0.000 1.187 152 P CA 0.862 63.970 63.100 0.014 0.000 0.766 152 P CB -0.133 31.636 31.700 0.115 0.000 0.820 153 Y N -1.582 118.762 120.300 0.073 0.000 3.825 153 Y HA -0.216 4.334 4.550 -0.000 0.000 0.221 153 Y C 0.693 176.596 175.900 0.005 0.000 1.195 153 Y CA 0.348 58.499 58.100 0.084 0.000 1.699 153 Y CB -1.613 36.962 38.460 0.193 0.000 1.531 153 Y HN 0.329 nan 8.280 nan 0.000 0.640 154 M N 0.425 120.052 119.600 0.046 0.000 2.436 154 M HA 0.445 4.925 4.480 -0.000 0.000 0.331 154 M C -0.359 175.923 176.300 -0.030 0.000 1.135 154 M CA -1.021 54.285 55.300 0.010 0.000 0.987 154 M CB 1.674 34.276 32.600 0.004 0.000 1.687 154 M HN 0.138 nan 8.290 nan 0.000 0.445 155 L N 2.638 123.837 121.223 -0.041 0.000 2.289 155 L HA 0.814 5.154 4.340 -0.000 0.000 0.285 155 L C -0.732 176.101 176.870 -0.063 0.000 1.049 155 L CA -0.003 54.802 54.840 -0.059 0.000 0.804 155 L CB 0.882 42.907 42.059 -0.057 0.000 1.195 155 L HN 0.840 nan 8.230 nan 0.000 0.428 156 A N 3.029 125.798 122.820 -0.085 0.000 2.539 156 A HA 0.990 5.310 4.320 -0.000 0.000 0.296 156 A C -0.517 177.009 177.584 -0.096 0.000 1.073 156 A CA 0.039 52.030 52.037 -0.078 0.000 0.700 156 A CB 1.694 20.653 19.000 -0.069 0.000 1.296 156 A HN 1.159 nan 8.150 nan 0.000 0.405 157 G N -1.180 107.574 108.800 -0.077 0.000 2.547 157 G HA2 0.843 4.803 3.960 -0.000 0.000 0.291 157 G HA3 0.843 4.803 3.960 -0.000 0.000 0.291 157 G C -0.151 174.714 174.900 -0.058 0.000 1.471 157 G CA 0.536 45.589 45.100 -0.079 0.000 0.798 157 G HN 2.671 nan 8.290 nan 0.000 0.504 158 G N -0.203 108.563 108.800 -0.056 0.000 2.384 158 G HA2 0.402 4.362 3.960 -0.000 0.000 0.668 158 G HA3 0.402 4.362 3.960 -0.000 0.000 0.668 158 G C -1.319 173.558 174.900 -0.038 0.000 1.280 158 G CA 0.014 45.089 45.100 -0.042 0.000 0.992 158 G HN 1.788 nan 8.290 nan 0.000 0.512 159 N N 1.289 119.972 118.700 -0.030 0.000 2.607 159 N HA 0.496 5.236 4.740 -0.000 0.000 0.271 159 N C -2.076 173.421 175.510 -0.022 0.000 1.142 159 N CA -1.004 52.031 53.050 -0.026 0.000 0.810 159 N CB 1.298 39.771 38.487 -0.023 0.000 1.306 159 N HN 0.696 nan 8.380 nan 0.000 0.536 160 P HA 0.296 nan 4.420 nan 0.000 0.271 160 P C -0.474 176.808 177.300 -0.029 0.000 1.218 160 P CA -0.477 62.608 63.100 -0.025 0.000 0.780 160 P CB 0.795 32.482 31.700 -0.022 0.000 0.901 161 A N 3.302 126.101 122.820 -0.035 0.000 2.488 161 A HA 0.250 4.570 4.320 -0.000 0.000 0.249 161 A C 0.281 177.843 177.584 -0.037 0.000 1.083 161 A CA -0.184 51.828 52.037 -0.042 0.000 0.768 161 A CB -0.329 18.640 19.000 -0.051 0.000 1.017 161 A HN 0.636 nan 8.150 nan 0.000 0.496 162 N N 1.077 119.755 118.700 -0.037 0.000 2.312 162 N HA 0.279 5.019 4.740 -0.000 0.000 0.296 162 N C -1.094 174.396 175.510 -0.033 0.000 1.193 162 N CA -0.555 52.477 53.050 -0.030 0.000 0.773 162 N CB 1.649 40.122 38.487 -0.024 0.000 1.435 162 N HN 0.717 nan 8.380 nan 0.000 0.484 163 E N 0.940 121.124 120.200 -0.027 0.000 2.290 163 E HA 0.155 4.505 4.350 -0.000 0.000 0.277 163 E C 0.708 177.294 176.600 -0.023 0.000 1.035 163 E CA 0.051 56.436 56.400 -0.026 0.000 0.873 163 E CB 1.112 30.802 29.700 -0.016 0.000 1.029 163 E HN 0.469 nan 8.360 nan 0.000 0.419 164 I N 3.291 123.844 120.570 -0.029 0.000 2.385 164 I HA -0.031 4.139 4.170 -0.000 0.000 0.244 164 I C 0.688 176.794 176.117 -0.020 0.000 1.089 164 I CA 0.800 62.085 61.300 -0.026 0.000 1.410 164 I CB 0.151 38.131 38.000 -0.033 0.000 1.117 164 I HN 0.457 nan 8.210 nan 0.000 0.429 165 K N 0.048 120.434 120.400 -0.022 0.000 2.642 165 K HA 0.325 4.645 4.320 -0.000 0.000 0.290 165 K C -1.292 175.295 176.600 -0.021 0.000 1.006 165 K CA -0.800 55.476 56.287 -0.018 0.000 0.869 165 K CB 1.169 33.656 32.500 -0.021 0.000 1.499 165 K HN -0.168 nan 8.250 nan 0.000 0.403 166 Q N 1.160 120.953 119.800 -0.010 0.000 2.314 166 Q HA 0.173 4.513 4.340 -0.000 0.000 0.258 166 Q C 0.595 176.548 176.000 -0.079 0.000 0.954 166 Q CA -0.068 55.733 55.803 -0.004 0.000 0.890 166 Q CB 1.107 29.865 28.738 0.033 0.000 1.210 166 Q HN 0.488 nan 8.270 nan 0.000 0.410 167 R N 1.924 122.322 120.500 -0.169 0.000 2.148 167 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 167 R C -0.221 175.587 176.300 -0.820 0.000 1.088 167 R CA 0.985 56.762 56.100 -0.538 0.000 0.985 167 R CB 0.288 30.155 30.300 -0.722 0.000 0.880 167 R HN 0.422 nan 8.270 nan 0.000 0.451 168 F N -0.999 118.989 119.950 0.063 0.000 2.711 168 F HA 0.140 4.667 4.527 -0.000 0.000 0.313 168 F C -0.533 175.271 175.800 0.007 0.000 1.141 168 F CA -1.862 56.147 58.000 0.015 0.000 0.941 168 F CB 0.802 39.781 39.000 -0.035 0.000 1.349 168 F HN -0.076 nan 8.300 nan 0.000 0.464 169 D N -0.034 120.489 120.400 0.205 0.000 2.378 169 D HA 0.096 4.736 4.640 -0.000 0.000 0.238 169 D C 0.849 177.204 176.300 0.091 0.000 1.180 169 D CA -0.284 53.780 54.000 0.107 0.000 0.895 169 D CB 0.739 41.582 40.800 0.071 0.000 1.192 169 D HN 0.465 nan 8.370 nan 0.000 0.438 170 Q N 0.104 119.942 119.800 0.064 0.000 2.181 170 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 170 Q C 0.928 176.947 176.000 0.031 0.000 0.980 170 Q CA 1.672 57.507 55.803 0.053 0.000 0.862 170 Q CB -0.260 28.505 28.738 0.045 0.000 0.905 170 Q HN 0.578 nan 8.270 nan 0.000 0.429 171 D N -1.731 118.678 120.400 0.017 0.000 2.194 171 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 171 D C 1.464 177.744 176.300 -0.034 0.000 0.964 171 D CA 1.308 55.305 54.000 -0.004 0.000 0.846 171 D CB 0.051 40.849 40.800 -0.004 0.000 0.962 171 D HN 0.259 nan 8.370 nan 0.000 0.490 172 T N 1.162 115.687 114.554 -0.047 0.000 2.777 172 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 172 T C 2.241 176.833 174.700 -0.180 0.000 1.040 172 T CA 0.457 62.478 62.100 -0.131 0.000 1.141 172 T CB -0.023 68.747 68.868 -0.164 0.000 0.868 172 T HN 0.118 nan 8.240 nan 0.000 0.444 173 I N 1.439 121.950 120.570 -0.097 0.000 2.113 173 I HA -0.227 3.943 4.170 -0.000 0.000 0.238 173 I C 2.386 178.454 176.117 -0.081 0.000 1.070 173 I CA 1.422 62.638 61.300 -0.140 0.000 1.332 173 I CB -0.436 37.590 38.000 0.042 0.000 1.044 173 I HN 0.302 nan 8.210 nan 0.000 0.402 174 N N -0.030 118.664 118.700 -0.010 0.000 2.096 174 N HA -0.308 4.432 4.740 -0.000 0.000 0.195 174 N C 1.840 177.347 175.510 -0.005 0.000 1.017 174 N CA 1.604 54.663 53.050 0.014 0.000 0.870 174 N CB -0.114 38.382 38.487 0.014 0.000 1.024 174 N HN 0.418 nan 8.380 nan 0.000 0.434 175 Q N 0.333 120.108 119.800 -0.043 0.000 2.046 175 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 175 Q C 2.174 178.138 176.000 -0.061 0.000 0.975 175 Q CA 0.964 56.738 55.803 -0.048 0.000 0.836 175 Q CB -0.068 28.631 28.738 -0.065 0.000 0.896 175 Q HN 0.384 nan 8.270 nan 0.000 0.428 176 L N 0.306 121.469 121.223 -0.101 0.000 2.079 176 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 176 L C 2.129 179.005 176.870 0.010 0.000 1.081 176 L CA 1.047 55.846 54.840 -0.069 0.000 0.752 176 L CB -0.382 41.601 42.059 -0.126 0.000 0.896 176 L HN 0.243 nan 8.230 nan 0.000 0.433 177 L N -0.832 120.458 121.223 0.111 0.000 2.362 177 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 177 L C 1.792 178.689 176.870 0.045 0.000 1.134 177 L CA 0.593 55.543 54.840 0.184 0.000 0.807 177 L CB -0.399 41.785 42.059 0.210 0.000 0.927 177 L HN 0.265 nan 8.230 nan 0.000 0.447 178 D N -0.160 120.233 120.400 -0.012 0.000 2.197 178 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 178 D C 2.201 178.454 176.300 -0.078 0.000 0.963 178 D CA 0.795 54.780 54.000 -0.025 0.000 0.864 178 D CB 0.162 40.959 40.800 -0.004 0.000 1.009 178 D HN 0.090 nan 8.370 nan 0.000 0.479 179 I N 1.315 121.813 120.570 -0.121 0.000 2.163 179 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 179 I C 0.535 176.395 176.117 -0.429 0.000 1.085 179 I CA 1.045 62.258 61.300 -0.145 0.000 1.347 179 I CB -0.168 37.740 38.000 -0.153 0.000 1.044 179 I HN -0.029 nan 8.210 nan 0.000 0.408 180 K N 0.852 120.763 120.400 -0.815 0.000 3.257 180 K HA -0.230 4.090 4.320 -0.000 0.000 0.270 180 K C 0.671 176.223 176.600 -1.747 0.000 0.984 180 K CA 0.853 56.209 56.287 -1.552 0.000 0.739 180 K CB -2.274 29.752 32.500 -0.790 0.000 1.351 180 K HN 0.783 nan 8.250 nan 0.000 0.463 181 W N 0.345 120.585 121.300 -1.767 0.000 2.313 181 W HA -0.265 4.395 4.660 -0.000 0.000 0.293 181 W C 1.268 177.168 176.519 -1.030 0.000 1.216 181 W CA 1.508 57.656 57.345 -1.994 0.000 1.223 181 W CB -1.482 27.073 29.460 -1.509 0.000 1.138 181 W HN 0.519 nan 8.180 nan 0.000 0.535 182 W N 1.659 122.230 121.300 -1.215 0.000 2.611 182 W HA 0.041 4.701 4.660 -0.000 0.000 0.251 182 W C 1.123 177.566 176.519 -0.126 0.000 1.265 182 W CA 0.956 57.817 57.345 -0.807 0.000 1.295 182 W CB -1.719 27.213 29.460 -0.880 0.000 1.129 182 W HN -0.237 nan 8.180 nan 0.000 0.630 183 N N -0.659 117.919 118.700 -0.203 0.000 2.230 183 N HA 0.001 4.741 4.740 -0.000 0.000 0.202 183 N C -0.383 175.263 175.510 0.228 0.000 1.119 183 N CA -0.058 53.035 53.050 0.072 0.000 0.851 183 N CB -0.262 38.231 38.487 0.010 0.000 0.990 183 N HN -0.003 nan 8.380 nan 0.000 0.497 184 W N 2.083 123.422 121.300 0.064 0.000 2.184 184 W HA 0.325 4.985 4.660 -0.000 0.000 0.338 184 W C -1.883 174.710 176.519 0.123 0.000 1.257 184 W CA -2.320 55.071 57.345 0.077 0.000 1.243 184 W CB -0.653 28.859 29.460 0.086 0.000 1.122 184 W HN -0.074 nan 8.180 nan 0.000 0.585 185 P HA 0.039 nan 4.420 nan 0.000 0.271 185 P C 1.355 178.800 177.300 0.242 0.000 1.216 185 P CA 0.009 63.242 63.100 0.221 0.000 0.776 185 P CB 0.680 32.455 31.700 0.125 0.000 0.881 186 I N 1.454 122.167 120.570 0.239 0.000 2.227 186 I HA -0.377 3.793 4.170 -0.000 0.000 0.250 186 I C 1.168 177.387 176.117 0.170 0.000 1.087 186 I CA 1.864 63.304 61.300 0.233 0.000 1.352 186 I CB 0.034 38.177 38.000 0.238 0.000 1.043 186 I HN 0.369 nan 8.210 nan 0.000 0.425 187 D N 0.299 120.776 120.400 0.129 0.000 2.123 187 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 187 D C 2.228 178.569 176.300 0.067 0.000 0.976 187 D CA 1.242 55.292 54.000 0.084 0.000 0.831 187 D CB -0.122 40.711 40.800 0.056 0.000 0.974 187 D HN 0.427 nan 8.370 nan 0.000 0.469 188 I N 0.857 121.469 120.570 0.069 0.000 2.286 188 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 188 I C 2.399 178.594 176.117 0.131 0.000 1.115 188 I CA 0.694 62.007 61.300 0.022 0.000 1.392 188 I CB -0.071 37.876 38.000 -0.088 0.000 1.065 188 I HN -0.065 nan 8.210 nan 0.000 0.418 189 I N 0.704 121.420 120.570 0.243 0.000 2.202 189 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 189 I C 2.118 178.284 176.117 0.082 0.000 1.091 189 I CA 1.244 62.688 61.300 0.239 0.000 1.368 189 I CB -0.479 37.672 38.000 0.252 0.000 1.058 189 I HN 0.255 nan 8.210 nan 0.000 0.410 190 N N 0.831 119.576 118.700 0.075 0.000 2.348 190 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 190 N C 1.133 176.651 175.510 0.013 0.000 1.019 190 N CA 1.137 54.208 53.050 0.035 0.000 0.880 190 N CB -0.201 38.318 38.487 0.053 0.000 0.965 190 N HN 0.459 nan 8.380 nan 0.000 0.437 191 E N -0.379 119.832 120.200 0.019 0.000 2.419 191 E HA 0.182 4.532 4.350 -0.000 0.000 0.190 191 E C 0.051 176.645 176.600 -0.009 0.000 1.040 191 E CA -0.077 56.321 56.400 -0.003 0.000 0.900 191 E CB 0.247 29.939 29.700 -0.014 0.000 1.054 191 E HN 0.275 nan 8.360 nan 0.000 0.462 192 N N -0.315 118.380 118.700 -0.008 0.000 1.997 192 N HA 0.077 4.817 4.740 -0.000 0.000 0.225 192 N C 1.154 176.597 175.510 -0.113 0.000 1.383 192 N CA 0.061 53.098 53.050 -0.022 0.000 0.770 192 N CB 0.732 39.272 38.487 0.088 0.000 1.178 192 N HN 0.086 nan 8.380 nan 0.000 0.515 193 I N 1.515 122.006 120.570 -0.131 0.000 2.113 193 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 193 I C 1.579 177.571 176.117 -0.208 0.000 1.057 193 I CA 1.737 62.910 61.300 -0.210 0.000 1.314 193 I CB -0.386 37.528 38.000 -0.144 0.000 1.022 193 I HN 0.077 nan 8.210 nan 0.000 0.408 194 D N 0.908 121.227 120.400 -0.135 0.000 2.178 194 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 194 D C 2.097 178.320 176.300 -0.128 0.000 0.980 194 D CA 1.056 54.986 54.000 -0.117 0.000 0.842 194 D CB -0.092 40.662 40.800 -0.078 0.000 0.948 194 D HN 0.461 nan 8.370 nan 0.000 0.472 195 K N 0.442 120.763 120.400 -0.131 0.000 2.228 195 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 195 K C 2.265 178.745 176.600 -0.199 0.000 1.051 195 K CA 0.260 56.472 56.287 -0.126 0.000 0.960 195 K CB 0.256 32.708 32.500 -0.080 0.000 0.743 195 K HN 0.227 nan 8.250 nan 0.000 0.458 196 I N 1.027 121.410 120.570 -0.311 0.000 2.406 196 I HA -0.196 3.974 4.170 -0.000 0.000 0.249 196 I C 2.173 178.055 176.117 -0.391 0.000 1.122 196 I CA 0.728 61.709 61.300 -0.531 0.000 1.431 196 I CB -0.075 37.335 38.000 -0.985 0.000 1.087 196 I HN 0.050 nan 8.210 nan 0.000 0.424 197 L N 0.832 121.885 121.223 -0.283 0.000 2.141 197 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 197 L C 1.531 178.342 176.870 -0.098 0.000 1.094 197 L CA 1.243 55.981 54.840 -0.170 0.000 0.763 197 L CB -0.447 41.530 42.059 -0.136 0.000 0.908 197 L HN 0.441 nan 8.230 nan 0.000 0.437 198 D N -2.979 117.357 120.400 -0.107 0.000 2.424 198 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 198 D C 0.578 176.818 176.300 -0.100 0.000 1.150 198 D CA -0.229 53.729 54.000 -0.071 0.000 0.831 198 D CB -0.122 40.643 40.800 -0.057 0.000 0.981 198 D HN -0.014 nan 8.370 nan 0.000 0.500 199 N N -0.179 118.432 118.700 -0.148 0.000 2.857 199 N HA -0.251 4.489 4.740 -0.000 0.000 0.242 199 N C 1.013 176.420 175.510 -0.172 0.000 0.983 199 N CA 1.258 54.184 53.050 -0.207 0.000 0.934 199 N CB -1.687 36.615 38.487 -0.308 0.000 1.115 199 N HN 0.434 nan 8.380 nan 0.000 0.593 200 S N -0.785 114.839 115.700 -0.126 0.000 2.515 200 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 200 S C 1.801 176.354 174.600 -0.078 0.000 0.987 200 S CA 0.729 58.873 58.200 -0.093 0.000 0.936 200 S CB -0.090 63.068 63.200 -0.071 0.000 0.766 200 S HN 0.391 nan 8.310 nan 0.000 0.528 201 I N 1.239 121.754 120.570 -0.092 0.000 2.530 201 I HA -0.066 4.104 4.170 -0.000 0.000 0.257 201 I C 1.966 178.076 176.117 -0.012 0.000 1.179 201 I CA 0.962 62.239 61.300 -0.039 0.000 1.440 201 I CB -0.172 37.784 38.000 -0.073 0.000 1.087 201 I HN 0.362 nan 8.210 nan 0.000 0.440 202 I N 0.135 120.667 120.570 -0.063 0.000 2.226 202 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 202 I C 2.514 178.612 176.117 -0.032 0.000 1.100 202 I CA 1.231 62.497 61.300 -0.057 0.000 1.374 202 I CB -0.280 37.653 38.000 -0.112 0.000 1.057 202 I HN 0.210 nan 8.210 nan 0.000 0.413 203 R N 0.624 121.101 120.500 -0.038 0.000 2.073 203 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 203 R C 2.137 178.428 176.300 -0.016 0.000 1.134 203 R CA 1.878 57.961 56.100 -0.029 0.000 0.952 203 R CB -0.503 29.777 30.300 -0.033 0.000 0.850 203 R HN 0.551 nan 8.270 nan 0.000 0.433 204 E N 1.600 121.794 120.200 -0.010 0.000 2.152 204 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 204 E C 1.273 177.873 176.600 0.001 0.000 0.983 204 E CA 0.826 57.220 56.400 -0.009 0.000 0.818 204 E CB -0.291 29.400 29.700 -0.014 0.000 0.758 204 E HN 0.207 nan 8.360 nan 0.000 0.467 205 V N 0.000 119.932 119.914 0.030 0.000 2.409 205 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 205 V CA 0.000 62.334 62.300 0.056 0.000 1.235 205 V CB 0.000 31.896 31.823 0.122 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556