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 3hnm_1_B DATA FIRST_RESID 4 DATA SEQUENCE YTVKFQPDPI DKKGWSVIDF NNCCTQDGGW YLNXGWGVES LIDNNPGTQW DATA SEQUENCE LCRWDVKEPL PYYFVFDXGK EYTLFRFGFA NPVAPAAHVW AGTSKAGYVE DATA SEQUENCE ASIDNENWVK LKDWTSPKIG EPNVNXDVPA TQARYIRFVI TDTYPTYDGL DATA SEQUENCE RVSLGEVYAW GLEHHHH 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.932 175.900 0.053 0.000 1.272 4 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 4 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 5 T N 2.193 116.975 114.554 0.380 0.000 2.675 5 T HA 0.827 5.177 4.350 0.000 0.000 0.241 5 T C -0.094 174.736 174.700 0.216 0.000 0.949 5 T CA 0.227 62.459 62.100 0.220 0.000 1.077 5 T CB 0.852 69.809 68.868 0.148 0.000 1.797 5 T HN 0.645 nan 8.240 nan 0.000 0.551 6 V N -0.783 119.213 119.914 0.138 0.000 3.703 6 V HA 0.629 4.749 4.120 0.000 0.000 0.306 6 V C 1.170 177.317 176.094 0.088 0.000 1.407 6 V CA -0.770 61.586 62.300 0.093 0.000 0.974 6 V CB 0.591 32.440 31.823 0.045 0.000 1.188 6 V HN 0.602 nan 8.190 nan 0.000 0.477 7 K N 0.215 120.646 120.400 0.053 0.000 2.520 7 K HA -0.100 4.220 4.320 0.000 0.000 0.197 7 K C 1.470 178.102 176.600 0.053 0.000 1.044 7 K CA 1.918 58.222 56.287 0.029 0.000 0.938 7 K CB -1.116 31.393 32.500 0.014 0.000 0.767 7 K HN 0.648 nan 8.250 nan 0.000 0.481 8 F N 1.648 121.548 119.950 -0.082 0.000 2.088 8 F HA -0.443 4.084 4.527 0.000 0.000 0.296 8 F C 0.211 175.946 175.800 -0.109 0.000 1.161 8 F CA 2.284 60.215 58.000 -0.115 0.000 1.236 8 F CB -0.290 38.602 39.000 -0.181 0.000 0.936 8 F HN 0.335 nan 8.300 nan 0.000 0.528 9 Q N 0.927 120.445 119.800 -0.470 0.000 2.430 9 Q HA -0.204 4.136 4.340 0.000 0.000 0.365 9 Q C -2.244 173.358 176.000 -0.663 0.000 1.399 9 Q CA 0.024 55.500 55.803 -0.545 0.000 1.050 9 Q CB -1.499 27.059 28.738 -0.300 0.000 1.201 9 Q HN 0.392 nan 8.270 nan 0.000 0.320 10 P HA 0.273 nan 4.420 nan 0.000 0.342 10 P C -0.524 176.720 177.300 -0.094 0.000 1.384 10 P CA 0.127 62.920 63.100 -0.511 0.000 0.837 10 P CB 0.715 32.111 31.700 -0.507 0.000 2.025 11 D N -1.748 118.705 120.400 0.088 0.000 2.780 11 D HA 0.437 5.077 4.640 0.000 0.000 0.242 11 D C -2.579 173.814 176.300 0.155 0.000 1.135 11 D CA -1.903 52.191 54.000 0.158 0.000 0.859 11 D CB 0.732 41.558 40.800 0.044 0.000 1.530 11 D HN 0.000 nan 8.370 nan 0.000 0.493 12 P HA -0.058 nan 4.420 nan 0.000 0.265 12 P C -0.016 177.138 177.300 -0.244 0.000 1.167 12 P CA 0.021 62.838 63.100 -0.473 0.000 0.760 12 P CB 0.360 31.700 31.700 -0.601 0.000 0.783 13 I N 1.775 122.184 120.570 -0.268 0.000 2.938 13 I HA -0.011 4.159 4.170 0.000 0.000 0.285 13 I C 1.024 176.960 176.117 -0.302 0.000 1.182 13 I CA 0.422 61.615 61.300 -0.178 0.000 1.388 13 I CB -0.174 37.692 38.000 -0.223 0.000 1.390 13 I HN 0.381 nan 8.210 nan 0.000 0.600 14 D N 4.437 124.721 120.400 -0.193 0.000 2.339 14 D HA 0.059 4.699 4.640 0.000 0.000 0.241 14 D C -0.109 175.888 176.300 -0.504 0.000 1.183 14 D CA -0.367 53.473 54.000 -0.266 0.000 0.859 14 D CB 0.599 41.343 40.800 -0.093 0.000 1.067 14 D HN 0.359 nan 8.370 nan 0.000 0.484 15 K N 3.843 123.742 120.400 -0.835 0.000 2.989 15 K HA -0.042 4.278 4.320 0.000 0.000 0.264 15 K C 0.829 177.128 176.600 -0.501 0.000 1.228 15 K CA -0.091 55.435 56.287 -1.270 0.000 1.186 15 K CB 0.512 32.292 32.500 -1.200 0.000 1.409 15 K HN 0.157 nan 8.250 nan 0.000 0.271 16 K N 0.528 120.786 120.400 -0.237 0.000 2.161 16 K HA 0.041 4.361 4.320 0.000 0.000 0.205 16 K C 1.671 178.331 176.600 0.100 0.000 1.035 16 K CA 0.992 57.254 56.287 -0.041 0.000 0.970 16 K CB -0.413 32.078 32.500 -0.014 0.000 0.866 16 K HN 0.213 nan 8.250 nan 0.000 0.461 17 G N -0.056 108.864 108.800 0.199 0.000 2.956 17 G HA2 -0.009 3.951 3.960 0.000 0.000 0.207 17 G HA3 -0.009 3.951 3.960 0.000 0.000 0.207 17 G C -0.411 174.697 174.900 0.347 0.000 1.162 17 G CA -0.357 44.887 45.100 0.241 0.000 0.796 17 G HN 0.103 nan 8.290 nan 0.000 0.527 18 W N 0.911 122.223 121.300 0.020 0.000 2.049 18 W HA 0.527 5.187 4.660 0.000 0.000 0.356 18 W C 0.691 177.259 176.519 0.083 0.000 1.323 18 W CA -0.575 56.794 57.345 0.040 0.000 1.336 18 W CB 0.760 30.215 29.460 -0.007 0.000 1.176 18 W HN 0.188 nan 8.180 nan 0.000 0.623 19 S N -1.281 114.617 115.700 0.330 0.000 2.581 19 S HA 0.199 4.669 4.470 0.000 0.000 0.306 19 S C -1.500 173.245 174.600 0.241 0.000 1.080 19 S CA -1.144 57.208 58.200 0.253 0.000 0.925 19 S CB -0.092 63.219 63.200 0.184 0.000 1.128 19 S HN 0.228 nan 8.310 nan 0.000 0.451 20 V N 5.002 125.051 119.914 0.225 0.000 2.416 20 V HA 0.050 4.170 4.120 0.000 0.000 0.267 20 V C 1.602 177.796 176.094 0.167 0.000 1.007 20 V CA 0.027 62.409 62.300 0.137 0.000 1.102 20 V CB -0.015 31.824 31.823 0.028 0.000 1.035 20 V HN 0.934 nan 8.190 nan 0.000 0.473 21 I N 2.996 123.657 120.570 0.151 0.000 3.251 21 I HA 0.144 4.314 4.170 0.000 0.000 0.277 21 I C 0.500 176.677 176.117 0.100 0.000 1.268 21 I CA 1.204 62.582 61.300 0.131 0.000 1.449 21 I CB -0.055 38.022 38.000 0.128 0.000 1.083 21 I HN 0.829 nan 8.210 nan 0.000 0.464 22 D N -0.524 119.957 120.400 0.134 0.000 2.720 22 D HA 0.383 5.023 4.640 0.000 0.000 0.239 22 D C -1.097 175.252 176.300 0.081 0.000 1.218 22 D CA -0.366 53.661 54.000 0.045 0.000 0.748 22 D CB 0.964 41.784 40.800 0.034 0.000 1.387 22 D HN 0.007 nan 8.370 nan 0.000 0.438 23 F N 0.300 120.049 119.950 -0.336 0.000 3.122 23 F HA 0.495 5.022 4.527 0.000 0.000 0.325 23 F C -0.183 175.080 175.800 -0.895 0.000 1.162 23 F CA -0.711 56.770 58.000 -0.867 0.000 0.876 23 F CB 0.403 38.921 39.000 -0.803 0.000 1.429 23 F HN 0.228 nan 8.300 nan 0.000 0.484 24 N N 0.040 118.205 118.700 -0.892 0.000 2.118 24 N HA 0.190 4.930 4.740 0.000 0.000 0.226 24 N C -1.219 174.160 175.510 -0.217 0.000 1.305 24 N CA 0.120 52.847 53.050 -0.538 0.000 0.890 24 N CB 0.751 38.949 38.487 -0.482 0.000 1.118 24 N HN 0.751 nan 8.380 nan 0.000 0.511 25 N N 0.227 118.850 118.700 -0.128 0.000 2.493 25 N HA 0.349 5.089 4.740 0.000 0.000 0.279 25 N C -2.209 173.368 175.510 0.111 0.000 1.082 25 N CA -0.161 52.848 53.050 -0.068 0.000 0.963 25 N CB 1.866 40.201 38.487 -0.254 0.000 1.627 25 N HN 0.172 nan 8.380 nan 0.000 0.499 26 C N 2.861 122.220 119.300 0.098 0.000 3.302 26 C HA 0.393 4.853 4.460 0.000 0.000 0.347 26 C C 1.928 176.829 174.990 -0.148 0.000 1.218 26 C CA -0.567 58.510 59.018 0.099 0.000 1.234 26 C CB 0.005 27.876 27.740 0.218 0.000 1.551 26 C HN 0.944 nan 8.230 nan 0.000 0.501 27 C N 1.218 120.304 119.300 -0.357 0.000 2.456 27 C HA 0.078 4.538 4.460 0.000 0.000 0.279 27 C C 2.264 176.968 174.990 -0.477 0.000 1.427 27 C CA 1.583 60.243 59.018 -0.596 0.000 1.778 27 C CB -2.232 24.958 27.740 -0.916 0.000 1.842 27 C HN 1.071 nan 8.230 nan 0.000 0.531 28 T N -1.202 113.254 114.554 -0.164 0.000 3.113 28 T HA -0.183 4.167 4.350 0.000 0.000 0.263 28 T C 1.809 176.534 174.700 0.042 0.000 1.143 28 T CA 1.483 63.581 62.100 -0.004 0.000 1.090 28 T CB -0.667 68.239 68.868 0.064 0.000 0.922 28 T HN 0.800 nan 8.240 nan 0.000 0.521 29 Q N 0.980 120.788 119.800 0.013 0.000 2.124 29 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 29 Q C 0.673 176.710 176.000 0.062 0.000 0.977 29 Q CA 1.268 57.095 55.803 0.040 0.000 0.850 29 Q CB -0.007 28.740 28.738 0.015 0.000 0.901 29 Q HN 0.643 nan 8.270 nan 0.000 0.429 30 D N -0.280 120.171 120.400 0.084 0.000 2.312 30 D HA 0.134 4.774 4.640 0.000 0.000 0.290 30 D C 0.241 176.683 176.300 0.236 0.000 1.170 30 D CA 0.430 54.534 54.000 0.174 0.000 1.085 30 D CB -0.665 40.286 40.800 0.252 0.000 1.154 30 D HN 0.325 nan 8.370 nan 0.000 0.535 31 G N -1.006 107.985 108.800 0.319 0.000 2.469 31 G HA2 0.117 4.077 3.960 0.000 0.000 0.229 31 G HA3 0.117 4.077 3.960 0.000 0.000 0.229 31 G C 0.967 175.996 174.900 0.216 0.000 1.222 31 G CA 0.298 45.569 45.100 0.286 0.000 0.861 31 G HN 0.405 nan 8.290 nan 0.000 0.538 32 G N 0.963 109.868 108.800 0.176 0.000 2.744 32 G HA2 -0.096 3.864 3.960 0.000 0.000 0.211 32 G HA3 -0.096 3.864 3.960 0.000 0.000 0.211 32 G C 1.236 176.206 174.900 0.115 0.000 1.143 32 G CA 0.731 45.905 45.100 0.124 0.000 0.788 32 G HN 0.887 nan 8.290 nan 0.000 0.534 33 W N -0.076 121.211 121.300 -0.022 0.000 2.699 33 W HA 0.099 4.759 4.660 0.000 0.000 0.249 33 W C 0.684 177.128 176.519 -0.125 0.000 1.280 33 W CA -0.048 57.233 57.345 -0.107 0.000 1.345 33 W CB -0.413 28.943 29.460 -0.173 0.000 1.128 33 W HN 0.241 nan 8.180 nan 0.000 0.642 34 Y N 1.576 121.504 120.300 -0.619 0.000 2.397 34 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 34 Y C 2.720 178.424 175.900 -0.326 0.000 1.115 34 Y CA 1.572 59.272 58.100 -0.666 0.000 1.208 34 Y CB -1.078 37.132 38.460 -0.416 0.000 1.046 34 Y HN -0.023 nan 8.280 nan 0.000 0.552 35 L N -0.198 121.016 121.223 -0.015 0.000 2.191 35 L HA -0.045 4.295 4.340 0.000 0.000 0.212 35 L C 0.250 177.084 176.870 -0.060 0.000 1.103 35 L CA 1.390 56.227 54.840 -0.005 0.000 0.769 35 L CB -0.747 41.333 42.059 0.035 0.000 0.908 35 L HN -0.053 nan 8.230 nan 0.000 0.438 39 W N 2.765 124.025 121.300 -0.066 0.000 3.216 39 W HA 0.434 5.094 4.660 0.000 0.000 0.247 39 W C 1.230 177.706 176.519 -0.071 0.000 1.326 39 W CA -0.584 56.694 57.345 -0.112 0.000 1.564 39 W CB -0.783 28.547 29.460 -0.217 0.000 1.113 39 W HN 0.263 nan 8.180 nan 0.000 0.722 40 G N 0.407 109.308 108.800 0.168 0.000 2.606 40 G HA2 0.233 4.193 3.960 0.000 0.000 0.252 40 G HA3 0.233 4.193 3.960 0.000 0.000 0.252 40 G C 0.880 175.881 174.900 0.168 0.000 1.206 40 G CA 0.031 45.207 45.100 0.128 0.000 0.861 40 G HN 0.063 nan 8.290 nan 0.000 0.561 41 V N -1.030 118.898 119.914 0.024 0.000 3.241 41 V HA -0.047 4.073 4.120 0.000 0.000 0.269 41 V C 1.842 177.894 176.094 -0.069 0.000 1.151 41 V CA 1.842 64.058 62.300 -0.142 0.000 1.158 41 V CB -0.628 30.751 31.823 -0.740 0.000 0.764 41 V HN 0.755 nan 8.190 nan 0.000 0.508 42 E N 1.159 121.362 120.200 0.006 0.000 2.502 42 E HA -0.054 4.296 4.350 0.000 0.000 0.194 42 E C 1.984 178.616 176.600 0.052 0.000 1.062 42 E CA 0.965 57.393 56.400 0.046 0.000 0.867 42 E CB -0.003 29.729 29.700 0.054 0.000 0.888 42 E HN 0.629 nan 8.360 nan 0.000 0.510 43 S N 0.713 116.451 115.700 0.064 0.000 2.461 43 S HA -0.001 4.469 4.470 0.000 0.000 0.228 43 S C 1.622 176.231 174.600 0.015 0.000 1.005 43 S CA -0.091 58.145 58.200 0.060 0.000 0.942 43 S CB -0.034 63.238 63.200 0.120 0.000 0.776 43 S HN 0.148 nan 8.310 nan 0.000 0.514 44 L N 2.101 123.325 121.223 0.002 0.000 2.622 44 L HA 0.246 4.586 4.340 0.000 0.000 0.233 44 L C 1.113 177.908 176.870 -0.125 0.000 1.156 44 L CA 0.967 55.761 54.840 -0.077 0.000 0.866 44 L CB -1.240 40.773 42.059 -0.077 0.000 0.980 44 L HN 0.611 nan 8.230 nan 0.000 0.448 45 I N -2.589 117.945 120.570 -0.061 0.000 2.979 45 I HA 0.281 4.451 4.170 0.000 0.000 0.337 45 I C -0.555 175.478 176.117 -0.139 0.000 1.453 45 I CA -0.389 60.836 61.300 -0.126 0.000 0.891 45 I CB 0.398 38.434 38.000 0.060 0.000 1.887 45 I HN -0.056 nan 8.210 nan 0.000 0.546 46 D N -0.543 119.777 120.400 -0.133 0.000 2.891 46 D HA 0.235 4.875 4.640 0.000 0.000 0.332 46 D C 0.511 176.751 176.300 -0.101 0.000 1.369 46 D CA -0.653 53.288 54.000 -0.099 0.000 0.827 46 D CB 0.274 41.045 40.800 -0.048 0.000 1.141 46 D HN 0.412 nan 8.370 nan 0.000 0.464 47 N N 0.338 118.953 118.700 -0.142 0.000 1.978 47 N HA -0.250 4.490 4.740 0.000 0.000 0.217 47 N C -0.280 175.223 175.510 -0.011 0.000 0.677 47 N CA 2.217 55.216 53.050 -0.084 0.000 4.021 47 N CB -0.966 37.475 38.487 -0.077 0.000 0.740 47 N HN 0.659 nan 8.380 nan 0.000 0.276 48 N N 0.228 118.916 118.700 -0.020 0.000 2.487 48 N HA 0.309 5.049 4.740 0.000 0.000 0.292 48 N C -2.553 172.963 175.510 0.009 0.000 1.108 48 N CA -1.346 51.711 53.050 0.012 0.000 0.956 48 N CB 1.726 40.216 38.487 0.006 0.000 1.176 48 N HN 0.055 nan 8.380 nan 0.000 0.484 49 P HA 0.119 nan 4.420 nan 0.000 0.245 49 P C 1.327 178.650 177.300 0.039 0.000 1.212 49 P CA 0.409 63.530 63.100 0.035 0.000 0.774 49 P CB 0.080 31.826 31.700 0.076 0.000 0.999 50 G N 0.574 109.396 108.800 0.036 0.000 2.480 50 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 50 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 50 G C 0.561 175.495 174.900 0.056 0.000 1.200 50 G CA 1.046 46.173 45.100 0.044 0.000 0.782 50 G HN 0.358 nan 8.290 nan 0.000 0.554 51 T N -0.462 114.120 114.554 0.047 0.000 2.901 51 T HA 0.460 4.810 4.350 0.000 0.000 0.301 51 T C -0.060 174.693 174.700 0.088 0.000 1.012 51 T CA -0.307 61.834 62.100 0.069 0.000 1.135 51 T CB 1.367 70.261 68.868 0.042 0.000 0.936 51 T HN 0.684 nan 8.240 nan 0.000 0.539 52 Q N 2.406 122.296 119.800 0.149 0.000 2.445 52 Q HA 0.587 4.927 4.340 0.000 0.000 0.281 52 Q C -1.473 174.643 176.000 0.194 0.000 1.101 52 Q CA -1.389 54.496 55.803 0.138 0.000 0.833 52 Q CB 1.490 30.277 28.738 0.083 0.000 1.416 52 Q HN 0.829 nan 8.270 nan 0.000 0.451 53 W N 2.034 123.304 121.300 -0.051 0.000 2.606 53 W HA 0.617 5.277 4.660 0.000 0.000 0.332 53 W C -2.224 174.186 176.519 -0.182 0.000 1.052 53 W CA -1.051 56.247 57.345 -0.079 0.000 1.223 53 W CB 1.509 30.905 29.460 -0.106 0.000 1.383 53 W HN 0.631 nan 8.180 nan 0.000 0.524 54 L N 7.414 127.872 121.223 -1.275 0.000 2.362 54 L HA 0.535 4.875 4.340 0.000 0.000 0.271 54 L C 0.157 176.006 176.870 -1.702 0.000 1.002 54 L CA -0.917 53.056 54.840 -1.446 0.000 0.818 54 L CB 1.079 42.383 42.059 -1.259 0.000 1.298 54 L HN 0.785 nan 8.230 nan 0.000 0.420 55 C N 2.132 120.594 119.300 -1.398 0.000 2.649 55 C HA 0.492 4.952 4.460 0.000 0.000 0.377 55 C C 0.926 175.609 174.990 -0.512 0.000 1.321 55 C CA -1.110 57.336 59.018 -0.952 0.000 2.368 55 C CB 0.063 27.366 27.740 -0.727 0.000 2.597 55 C HN 0.954 nan 8.230 nan 0.000 0.678 56 R N 1.049 121.327 120.500 -0.370 0.000 2.504 56 R HA -0.047 4.293 4.340 0.000 0.000 0.291 56 R C 0.625 176.809 176.300 -0.193 0.000 0.974 56 R CA 0.391 56.338 56.100 -0.256 0.000 1.077 56 R CB 0.077 30.284 30.300 -0.156 0.000 0.926 56 R HN 0.978 nan 8.270 nan 0.000 0.407 57 W N 3.721 124.786 121.300 -0.392 0.000 2.735 57 W HA -0.022 4.638 4.660 0.000 0.000 0.264 57 W C 0.421 176.914 176.519 -0.043 0.000 1.233 57 W CA 0.263 57.467 57.345 -0.235 0.000 1.408 57 W CB 0.465 29.777 29.460 -0.246 0.000 1.038 57 W HN 0.687 nan 8.180 nan 0.000 0.603 58 D N 0.530 121.041 120.400 0.184 0.000 2.144 58 D HA -0.056 4.584 4.640 0.000 0.000 0.200 58 D C 0.456 176.789 176.300 0.055 0.000 0.978 58 D CA 1.179 55.290 54.000 0.185 0.000 0.833 58 D CB -0.025 40.913 40.800 0.230 0.000 0.961 58 D HN -0.216 nan 8.370 nan 0.000 0.470 59 V N 1.664 121.578 119.914 -0.001 0.000 2.380 59 V HA 0.128 4.248 4.120 0.000 0.000 0.286 59 V C -0.139 175.909 176.094 -0.076 0.000 1.015 59 V CA -0.908 61.376 62.300 -0.028 0.000 0.834 59 V CB 1.749 33.571 31.823 -0.003 0.000 1.009 59 V HN -0.108 nan 8.190 nan 0.000 0.428 60 K N 4.369 124.702 120.400 -0.112 0.000 2.315 60 K HA 0.129 4.449 4.320 0.000 0.000 0.281 60 K C 0.203 176.774 176.600 -0.048 0.000 1.086 60 K CA -0.037 56.172 56.287 -0.131 0.000 1.042 60 K CB 0.329 32.733 32.500 -0.160 0.000 0.949 60 K HN 0.556 nan 8.250 nan 0.000 0.450 61 E N 4.358 124.562 120.200 0.007 0.000 2.354 61 E HA 0.135 4.485 4.350 0.000 0.000 0.269 61 E C -2.018 174.626 176.600 0.074 0.000 1.036 61 E CA -1.938 54.499 56.400 0.062 0.000 0.876 61 E CB 0.512 30.281 29.700 0.116 0.000 1.009 61 E HN 0.417 nan 8.360 nan 0.000 0.416 62 P HA 0.165 nan 4.420 nan 0.000 0.278 62 P C 0.011 177.185 177.300 -0.210 0.000 1.238 62 P CA -0.288 62.759 63.100 -0.088 0.000 0.794 62 P CB 0.815 32.471 31.700 -0.073 0.000 0.955 63 L N 3.481 124.491 121.223 -0.356 0.000 2.479 63 L HA 0.206 4.546 4.340 0.000 0.000 0.270 63 L C -1.184 175.500 176.870 -0.311 0.000 1.236 63 L CA -1.309 53.192 54.840 -0.565 0.000 0.823 63 L CB -0.768 41.020 42.059 -0.451 0.000 1.098 63 L HN 0.388 nan 8.230 nan 0.000 0.500 64 P HA 0.261 nan 4.420 nan 0.000 0.282 64 P C -1.722 175.389 177.300 -0.315 0.000 1.259 64 P CA -0.464 62.431 63.100 -0.342 0.000 0.826 64 P CB 0.932 32.537 31.700 -0.157 0.000 1.064 65 Y N 0.599 120.843 120.300 -0.093 0.000 2.360 65 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 65 Y C 0.458 176.185 175.900 -0.288 0.000 1.039 65 Y CA -0.573 57.394 58.100 -0.221 0.000 1.109 65 Y CB 1.162 39.540 38.460 -0.138 0.000 1.201 65 Y HN 0.371 nan 8.280 nan 0.000 0.458 66 Y N 0.038 120.115 120.300 -0.372 0.000 2.576 66 Y HA 0.893 5.443 4.550 0.000 0.000 0.346 66 Y C -2.099 173.406 175.900 -0.658 0.000 1.018 66 Y CA -2.760 55.117 58.100 -0.372 0.000 1.050 66 Y CB 1.569 39.848 38.460 -0.302 0.000 1.280 66 Y HN 0.365 nan 8.280 nan 0.000 0.474 67 F N 1.164 121.041 119.950 -0.122 0.000 2.574 67 F HA 0.606 5.133 4.527 0.000 0.000 0.313 67 F C -1.145 174.474 175.800 -0.300 0.000 1.130 67 F CA -1.282 56.510 58.000 -0.347 0.000 0.936 67 F CB 2.424 41.032 39.000 -0.652 0.000 1.219 67 F HN 0.366 nan 8.300 nan 0.000 0.445 68 V N 4.115 123.984 119.914 -0.075 0.000 2.328 68 V HA 0.371 4.491 4.120 0.000 0.000 0.278 68 V C -0.427 175.629 176.094 -0.062 0.000 1.021 68 V CA -0.726 61.572 62.300 -0.003 0.000 0.838 68 V CB 0.681 32.572 31.823 0.113 0.000 0.999 68 V HN 0.483 nan 8.190 nan 0.000 0.447 69 F N 3.006 123.057 119.950 0.170 0.000 2.378 69 F HA 0.599 5.126 4.527 0.000 0.000 0.325 69 F C 0.529 176.346 175.800 0.029 0.000 1.097 69 F CA -0.252 57.767 58.000 0.032 0.000 1.079 69 F CB 1.068 39.970 39.000 -0.162 0.000 1.240 69 F HN 0.455 nan 8.300 nan 0.000 0.519 73 K N 0.680 121.092 120.400 0.019 0.000 2.349 73 K HA 0.738 5.058 4.320 0.000 0.000 0.243 73 K C -1.142 175.428 176.600 -0.050 0.000 1.058 73 K CA -0.844 55.428 56.287 -0.026 0.000 0.871 73 K CB 2.022 34.517 32.500 -0.007 0.000 1.337 73 K HN 0.160 nan 8.250 nan 0.000 0.469 74 E N 0.216 120.293 120.200 -0.205 0.000 2.277 74 E HA 0.303 4.653 4.350 0.000 0.000 0.274 74 E C -1.110 175.175 176.600 -0.526 0.000 1.022 74 E CA -0.474 55.724 56.400 -0.338 0.000 0.853 74 E CB 0.851 30.264 29.700 -0.478 0.000 1.086 74 E HN 0.369 nan 8.360 nan 0.000 0.397 75 Y N -0.916 119.057 120.300 -0.546 0.000 2.715 75 Y HA 0.262 4.812 4.550 0.000 0.000 0.331 75 Y C -0.076 175.653 175.900 -0.285 0.000 1.197 75 Y CA -1.024 56.870 58.100 -0.344 0.000 1.079 75 Y CB 2.221 40.595 38.460 -0.142 0.000 1.298 75 Y HN 0.388 nan 8.280 nan 0.000 0.477 76 T N 0.817 115.397 114.554 0.043 0.000 3.253 76 T HA 0.369 4.719 4.350 0.000 0.000 0.391 76 T C -0.826 173.565 174.700 -0.516 0.000 1.527 76 T CA -0.741 61.281 62.100 -0.129 0.000 1.268 76 T CB -0.365 68.451 68.868 -0.086 0.000 1.126 76 T HN 0.221 nan 8.240 nan 0.000 0.620 77 L N 3.113 124.191 121.223 -0.242 0.000 2.615 77 L HA 0.117 4.457 4.340 0.000 0.000 0.284 77 L C 0.551 177.283 176.870 -0.230 0.000 1.237 77 L CA 0.672 55.415 54.840 -0.163 0.000 0.905 77 L CB -0.890 41.177 42.059 0.014 0.000 1.149 77 L HN 0.528 nan 8.230 nan 0.000 0.499 78 F N 1.934 122.060 119.950 0.294 0.000 2.534 78 F HA 0.306 4.833 4.527 0.000 0.000 0.274 78 F C 1.339 177.290 175.800 0.252 0.000 0.917 78 F CA 0.023 58.185 58.000 0.271 0.000 1.145 78 F CB -0.170 39.048 39.000 0.364 0.000 1.145 78 F HN 0.366 nan 8.300 nan 0.000 0.746 79 R N -0.274 120.550 120.500 0.539 0.000 2.778 79 R HA 0.523 4.863 4.340 0.000 0.000 0.277 79 R C -1.936 174.782 176.300 0.696 0.000 0.977 79 R CA -0.637 55.695 56.100 0.387 0.000 0.950 79 R CB 1.965 32.260 30.300 -0.008 0.000 1.165 79 R HN 0.125 nan 8.270 nan 0.000 0.474 80 F N 1.103 121.305 119.950 0.420 0.000 2.601 80 F HA 0.724 5.251 4.527 0.000 0.000 0.309 80 F C -0.698 175.318 175.800 0.360 0.000 1.089 80 F CA -0.161 58.087 58.000 0.413 0.000 0.940 80 F CB 2.320 41.444 39.000 0.207 0.000 1.273 80 F HN 0.630 nan 8.300 nan 0.000 0.450 81 G N 2.729 111.039 108.800 -0.815 0.000 2.554 81 G HA2 0.601 4.561 3.960 0.000 0.000 0.306 81 G HA3 0.601 4.561 3.960 0.000 0.000 0.306 81 G C -2.070 172.299 174.900 -0.885 0.000 1.320 81 G CA -0.234 44.464 45.100 -0.671 0.000 0.800 81 G HN 1.064 nan 8.290 nan 0.000 0.481 82 F N -2.402 117.227 119.950 -0.535 0.000 2.789 82 F HA 0.941 5.468 4.527 0.000 0.000 0.319 82 F C -0.450 175.229 175.800 -0.201 0.000 1.168 82 F CA -1.407 56.274 58.000 -0.532 0.000 0.934 82 F CB 1.392 39.968 39.000 -0.707 0.000 1.375 82 F HN 1.204 nan 8.300 nan 0.000 0.480 83 A N 1.017 123.931 122.820 0.156 0.000 2.455 83 A HA 0.618 4.938 4.320 0.000 0.000 0.300 83 A C -1.526 176.180 177.584 0.204 0.000 1.040 83 A CA -0.944 51.196 52.037 0.172 0.000 0.697 83 A CB 1.019 20.133 19.000 0.190 0.000 1.265 83 A HN 0.890 nan 8.150 nan 0.000 0.407 84 N N 1.449 120.273 118.700 0.207 0.000 2.424 84 N HA 0.402 5.142 4.740 0.000 0.000 0.257 84 N C -2.553 173.020 175.510 0.104 0.000 1.250 84 N CA -1.204 51.947 53.050 0.167 0.000 0.946 84 N CB 0.622 39.217 38.487 0.180 0.000 1.175 84 N HN 0.372 nan 8.380 nan 0.000 0.477 85 P HA -0.003 nan 4.420 nan 0.000 0.268 85 P C -1.103 176.240 177.300 0.072 0.000 1.208 85 P CA 0.093 63.230 63.100 0.062 0.000 0.777 85 P CB 0.731 32.452 31.700 0.036 0.000 0.875 86 V N 1.363 121.318 119.914 0.069 0.000 2.971 86 V HA 0.680 4.800 4.120 0.000 0.000 0.309 86 V C -0.868 175.266 176.094 0.066 0.000 1.130 86 V CA -1.094 61.247 62.300 0.069 0.000 0.964 86 V CB 1.891 33.751 31.823 0.062 0.000 1.029 86 V HN 0.719 nan 8.190 nan 0.000 0.427 87 A N 6.752 129.611 122.820 0.065 0.000 2.603 87 A HA 0.326 4.646 4.320 0.000 0.000 0.235 87 A C -1.468 176.146 177.584 0.051 0.000 1.035 87 A CA 0.339 52.412 52.037 0.060 0.000 0.755 87 A CB -0.217 18.815 19.000 0.053 0.000 0.954 87 A HN 0.824 nan 8.150 nan 0.000 0.511 88 P HA 0.281 nan 4.420 nan 0.000 0.236 88 P C 0.078 177.425 177.300 0.079 0.000 1.709 88 P CA 0.325 63.460 63.100 0.058 0.000 0.942 88 P CB -0.360 31.367 31.700 0.045 0.000 1.615 89 A N 0.904 123.776 122.820 0.087 0.000 2.524 89 A HA 0.348 4.668 4.320 0.000 0.000 0.250 89 A C 1.758 179.414 177.584 0.121 0.000 1.078 89 A CA 0.327 52.433 52.037 0.116 0.000 0.761 89 A CB 0.161 19.217 19.000 0.094 0.000 1.012 89 A HN 0.305 nan 8.150 nan 0.000 0.500 90 A N 2.159 125.101 122.820 0.202 0.000 2.139 90 A HA -0.087 4.233 4.320 0.000 0.000 0.221 90 A C 0.797 178.246 177.584 -0.225 0.000 1.159 90 A CA 1.929 54.040 52.037 0.123 0.000 0.662 90 A CB -0.512 18.782 19.000 0.490 0.000 0.796 90 A HN 0.917 nan 8.150 nan 0.000 0.463 91 H N -1.986 117.052 119.070 -0.053 0.000 2.514 91 H HA 0.287 4.843 4.556 0.000 0.000 0.226 91 H C 0.799 175.990 175.328 -0.228 0.000 1.421 91 H CA 0.134 56.050 56.048 -0.221 0.000 1.394 91 H CB 0.778 30.180 29.762 -0.600 0.000 1.701 91 H HN 0.132 nan 8.280 nan 0.000 0.515 92 V N -0.686 119.271 119.914 0.072 0.000 3.305 92 V HA -0.082 4.038 4.120 0.000 0.000 0.269 92 V C 1.568 177.730 176.094 0.113 0.000 1.157 92 V CA 0.864 63.215 62.300 0.084 0.000 1.157 92 V CB -0.475 31.424 31.823 0.126 0.000 0.772 92 V HN 0.746 nan 8.190 nan 0.000 0.498 93 W N 0.315 121.697 121.300 0.137 0.000 2.863 93 W HA 0.469 5.129 4.660 0.000 0.000 0.258 93 W C 1.834 178.449 176.519 0.160 0.000 1.298 93 W CA 0.469 57.908 57.345 0.158 0.000 1.451 93 W CB -0.573 29.008 29.460 0.202 0.000 1.107 93 W HN 0.326 nan 8.180 nan 0.000 0.641 94 A N 1.956 124.318 122.820 -0.764 0.000 1.903 94 A HA 0.212 4.532 4.320 0.000 0.000 0.213 94 A C 1.824 179.261 177.584 -0.246 0.000 1.185 94 A CA 0.998 52.588 52.037 -0.744 0.000 0.628 94 A CB -1.461 17.007 19.000 -0.886 0.000 0.830 94 A HN 0.191 nan 8.150 nan 0.000 0.446 95 G N 1.226 109.956 108.800 -0.116 0.000 2.326 95 G HA2 0.241 4.201 3.960 0.000 0.000 0.286 95 G HA3 0.241 4.201 3.960 0.000 0.000 0.286 95 G C 0.616 175.593 174.900 0.128 0.000 0.927 95 G CA 0.758 45.880 45.100 0.036 0.000 1.553 95 G HN 0.663 nan 8.290 nan 0.000 0.415 96 T N -1.394 113.247 114.554 0.146 0.000 3.252 96 T HA 0.285 4.635 4.350 0.000 0.000 0.286 96 T C 0.798 175.653 174.700 0.258 0.000 1.013 96 T CA -0.363 61.889 62.100 0.253 0.000 0.914 96 T CB 0.265 69.256 68.868 0.206 0.000 1.131 96 T HN 0.268 nan 8.240 nan 0.000 0.529 97 S N 2.395 118.245 115.700 0.250 0.000 2.629 97 S HA 0.133 4.603 4.470 0.000 0.000 0.302 97 S C 1.117 175.912 174.600 0.325 0.000 1.244 97 S CA -0.340 58.033 58.200 0.290 0.000 1.098 97 S CB 1.338 64.680 63.200 0.237 0.000 0.858 97 S HN 0.593 nan 8.310 nan 0.000 0.502 98 K N 1.964 122.388 120.400 0.039 0.000 2.287 98 K HA 0.415 4.735 4.320 0.000 0.000 0.199 98 K C 0.317 176.872 176.600 -0.074 0.000 1.061 98 K CA 0.595 56.713 56.287 -0.282 0.000 0.976 98 K CB 0.326 32.269 32.500 -0.928 0.000 0.898 98 K HN 0.717 nan 8.250 nan 0.000 0.492 99 A N -0.175 122.500 122.820 -0.241 0.000 2.604 99 A HA 0.672 4.992 4.320 0.000 0.000 0.295 99 A C -0.763 176.108 177.584 -1.188 0.000 1.067 99 A CA -0.301 51.343 52.037 -0.655 0.000 0.683 99 A CB 1.684 20.462 19.000 -0.369 0.000 1.281 99 A HN 0.341 nan 8.150 nan 0.000 0.407 100 G N -0.703 106.987 108.800 -1.850 0.000 2.313 100 G HA2 0.642 4.602 3.960 0.000 0.000 0.296 100 G HA3 0.642 4.602 3.960 0.000 0.000 0.296 100 G C -1.240 172.914 174.900 -1.243 0.000 1.356 100 G CA 0.258 44.600 45.100 -1.262 0.000 0.833 100 G HN 2.115 nan 8.290 nan 0.000 0.552 101 Y N -2.208 117.959 120.300 -0.221 0.000 2.857 101 Y HA 0.885 5.435 4.550 0.000 0.000 0.318 101 Y C -0.707 175.523 175.900 0.550 0.000 1.313 101 Y CA -1.623 56.587 58.100 0.183 0.000 1.117 101 Y CB 1.562 40.040 38.460 0.030 0.000 1.344 101 Y HN 1.236 nan 8.280 nan 0.000 0.525 102 V N 0.717 120.899 119.914 0.447 0.000 2.817 102 V HA 0.470 4.590 4.120 0.000 0.000 0.303 102 V C -1.423 174.787 176.094 0.194 0.000 1.151 102 V CA -0.462 61.947 62.300 0.182 0.000 0.929 102 V CB 1.836 33.597 31.823 -0.104 0.000 1.030 102 V HN 0.978 nan 8.190 nan 0.000 0.427 103 E N 4.492 124.782 120.200 0.150 0.000 2.285 103 E HA 0.914 5.264 4.350 0.000 0.000 0.254 103 E C -0.561 176.219 176.600 0.299 0.000 1.011 103 E CA -0.884 55.667 56.400 0.251 0.000 0.873 103 E CB 2.325 32.192 29.700 0.278 0.000 1.229 103 E HN 1.051 nan 8.360 nan 0.000 0.422 104 A N 0.490 123.544 122.820 0.391 0.000 2.572 104 A HA 0.659 4.979 4.320 0.000 0.000 0.295 104 A C -1.030 176.651 177.584 0.162 0.000 1.072 104 A CA -0.489 51.724 52.037 0.293 0.000 0.691 104 A CB 2.143 21.217 19.000 0.123 0.000 1.291 104 A HN 0.395 nan 8.150 nan 0.000 0.404 105 S N -0.116 115.518 115.700 -0.110 0.000 2.656 105 S HA 0.704 5.174 4.470 0.000 0.000 0.273 105 S C -0.459 174.012 174.600 -0.214 0.000 1.168 105 S CA 0.049 58.008 58.200 -0.402 0.000 0.817 105 S CB 1.400 63.814 63.200 -1.310 0.000 1.146 105 S HN 1.268 nan 8.310 nan 0.000 0.475 106 I N 0.613 121.076 120.570 -0.179 0.000 4.526 106 I HA 0.298 4.468 4.170 0.000 0.000 0.330 106 I C -0.122 176.001 176.117 0.010 0.000 1.323 106 I CA 0.205 61.447 61.300 -0.096 0.000 1.218 106 I CB 0.347 38.293 38.000 -0.091 0.000 1.233 106 I HN 0.783 nan 8.210 nan 0.000 0.430 107 D N -1.669 118.702 120.400 -0.048 0.000 2.527 107 D HA 0.101 4.741 4.640 0.000 0.000 0.224 107 D C 0.806 176.979 176.300 -0.211 0.000 1.217 107 D CA -0.127 53.848 54.000 -0.041 0.000 0.819 107 D CB -0.166 40.581 40.800 -0.088 0.000 1.061 107 D HN 0.129 nan 8.370 nan 0.000 0.515 108 N N 0.246 118.669 118.700 -0.461 0.000 2.713 108 N HA -0.311 4.429 4.740 0.000 0.000 0.251 108 N C 0.532 175.813 175.510 -0.383 0.000 1.117 108 N CA 1.687 54.296 53.050 -0.735 0.000 0.770 108 N CB -0.989 36.912 38.487 -0.977 0.000 1.137 108 N HN 0.580 nan 8.380 nan 0.000 0.566 109 E N -1.363 118.603 120.200 -0.390 0.000 2.444 109 E HA 0.201 4.551 4.350 0.000 0.000 0.209 109 E C -0.817 175.695 176.600 -0.146 0.000 0.806 109 E CA -0.073 56.240 56.400 -0.145 0.000 1.240 109 E CB 0.319 29.964 29.700 -0.093 0.000 1.238 109 E HN 0.511 nan 8.360 nan 0.000 0.591 110 N N 0.232 118.742 118.700 -0.318 0.000 2.446 110 N HA 0.267 5.007 4.740 0.000 0.000 0.265 110 N C -1.749 173.568 175.510 -0.322 0.000 0.975 110 N CA -0.506 52.438 53.050 -0.177 0.000 0.928 110 N CB 0.838 39.262 38.487 -0.106 0.000 1.160 110 N HN 0.028 nan 8.380 nan 0.000 0.495 111 W N 1.546 122.845 121.300 -0.002 0.000 2.578 111 W HA 0.610 5.270 4.660 0.000 0.000 0.346 111 W C -0.318 176.213 176.519 0.021 0.000 1.075 111 W CA -0.960 56.394 57.345 0.014 0.000 1.233 111 W CB 1.099 30.564 29.460 0.007 0.000 1.358 111 W HN 0.064 nan 8.180 nan 0.000 0.574 112 V N 3.939 124.012 119.914 0.266 0.000 2.409 112 V HA 0.347 4.467 4.120 0.000 0.000 0.290 112 V C -0.156 176.049 176.094 0.186 0.000 1.017 112 V CA -1.444 60.958 62.300 0.169 0.000 0.841 112 V CB 0.751 32.634 31.823 0.100 0.000 1.003 112 V HN 0.538 nan 8.190 nan 0.000 0.426 113 K N 4.333 124.828 120.400 0.158 0.000 2.491 113 K HA 0.063 4.383 4.320 0.000 0.000 0.279 113 K C 0.308 176.994 176.600 0.143 0.000 1.026 113 K CA 0.131 56.513 56.287 0.158 0.000 1.070 113 K CB 0.860 33.399 32.500 0.065 0.000 0.887 113 K HN 0.724 nan 8.250 nan 0.000 0.481 114 L N 3.380 124.706 121.223 0.172 0.000 2.286 114 L HA 0.235 4.575 4.340 0.000 0.000 0.203 114 L C -0.298 176.670 176.870 0.163 0.000 1.068 114 L CA 1.066 55.996 54.840 0.149 0.000 0.811 114 L CB -0.083 42.056 42.059 0.134 0.000 0.989 114 L HN 0.620 nan 8.230 nan 0.000 0.467 115 K N -1.190 119.339 120.400 0.215 0.000 2.653 115 K HA 0.275 4.595 4.320 0.000 0.000 0.274 115 K C -2.064 174.719 176.600 0.306 0.000 0.974 115 K CA -0.373 56.048 56.287 0.224 0.000 0.868 115 K CB 0.864 33.503 32.500 0.232 0.000 1.408 115 K HN -0.244 nan 8.250 nan 0.000 0.397 116 D N 3.603 124.130 120.400 0.212 0.000 2.373 116 D HA 0.321 4.961 4.640 0.000 0.000 0.227 116 D C -0.441 175.960 176.300 0.169 0.000 1.091 116 D CA -0.219 53.869 54.000 0.146 0.000 0.840 116 D CB 0.313 41.123 40.800 0.017 0.000 1.060 116 D HN 0.365 nan 8.370 nan 0.000 0.502 117 W N 1.841 123.308 121.300 0.279 0.000 2.390 117 W HA 0.710 5.370 4.660 0.000 0.000 0.362 117 W C -0.492 176.175 176.519 0.246 0.000 1.206 117 W CA -0.913 56.599 57.345 0.278 0.000 1.355 117 W CB 0.279 29.986 29.460 0.412 0.000 1.278 117 W HN 0.325 nan 8.180 nan 0.000 0.653 118 T N -1.566 113.309 114.554 0.534 0.000 2.853 118 T HA 0.431 4.781 4.350 0.000 0.000 0.311 118 T C -1.526 173.508 174.700 0.558 0.000 1.307 118 T CA -0.669 61.648 62.100 0.361 0.000 1.019 118 T CB 1.675 70.629 68.868 0.144 0.000 1.264 118 T HN 0.587 nan 8.240 nan 0.000 0.497 119 S N 1.451 117.455 115.700 0.507 0.000 2.521 119 S HA 0.651 5.121 4.470 0.000 0.000 0.295 119 S C -1.751 173.117 174.600 0.446 0.000 1.098 119 S CA -1.835 56.650 58.200 0.476 0.000 0.999 119 S CB 1.728 65.287 63.200 0.598 0.000 1.034 119 S HN 0.685 nan 8.310 nan 0.000 0.483 120 P HA 0.032 nan 4.420 nan 0.000 0.217 120 P C -0.241 177.200 177.300 0.234 0.000 1.154 120 P CA 0.934 64.209 63.100 0.292 0.000 0.841 120 P CB 0.036 31.841 31.700 0.175 0.000 0.788 121 K N -1.141 119.379 120.400 0.199 0.000 2.480 121 K HA 0.492 4.812 4.320 0.000 0.000 0.258 121 K C -0.342 176.332 176.600 0.124 0.000 0.990 121 K CA -1.082 55.199 56.287 -0.009 0.000 0.857 121 K CB 1.412 33.907 32.500 -0.008 0.000 1.384 121 K HN -0.215 nan 8.250 nan 0.000 0.446 122 I N 1.310 121.889 120.570 0.015 0.000 2.754 122 I HA 0.065 4.235 4.170 0.000 0.000 0.285 122 I C 1.230 177.441 176.117 0.156 0.000 1.166 122 I CA 1.327 62.726 61.300 0.165 0.000 1.417 122 I CB 0.507 38.582 38.000 0.126 0.000 1.382 122 I HN 1.113 nan 8.210 nan 0.000 0.588 123 G N 3.979 112.887 108.800 0.180 0.000 2.168 123 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 123 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 123 G C 0.299 175.286 174.900 0.145 0.000 0.977 123 G CA 0.314 45.504 45.100 0.151 0.000 0.659 123 G HN 0.755 nan 8.290 nan 0.000 0.533 124 E N 1.209 121.513 120.200 0.172 0.000 2.752 124 E HA 0.247 4.597 4.350 0.000 0.000 0.241 124 E C -0.125 176.546 176.600 0.117 0.000 1.016 124 E CA -0.701 55.786 56.400 0.145 0.000 0.952 124 E CB 0.400 30.213 29.700 0.187 0.000 0.921 124 E HN 0.285 nan 8.360 nan 0.000 0.515 125 P HA -0.186 nan 4.420 nan 0.000 0.214 125 P C -0.661 176.665 177.300 0.043 0.000 1.172 125 P CA 1.618 64.755 63.100 0.061 0.000 0.925 125 P CB 0.214 31.936 31.700 0.038 0.000 0.793 126 N N -3.070 115.622 118.700 -0.013 0.000 2.284 126 N HA 0.485 5.225 4.740 0.000 0.000 0.289 126 N C -1.882 173.499 175.510 -0.216 0.000 1.179 126 N CA -0.668 52.326 53.050 -0.094 0.000 0.774 126 N CB 2.485 40.941 38.487 -0.053 0.000 1.548 126 N HN -0.375 nan 8.380 nan 0.000 0.473 127 V N 1.589 121.216 119.914 -0.478 0.000 2.498 127 V HA 0.400 4.520 4.120 0.000 0.000 0.283 127 V C -0.846 174.944 176.094 -0.506 0.000 1.015 127 V CA -0.702 61.275 62.300 -0.538 0.000 0.867 127 V CB 0.748 32.045 31.823 -0.876 0.000 1.025 127 V HN 0.713 nan 8.190 nan 0.000 0.441 131 V N 1.386 121.386 119.914 0.144 0.000 3.049 131 V HA 0.472 4.592 4.120 0.000 0.000 0.309 131 V C -2.417 173.779 176.094 0.170 0.000 1.148 131 V CA -1.941 60.455 62.300 0.159 0.000 0.990 131 V CB 2.724 34.667 31.823 0.201 0.000 1.039 131 V HN 0.334 nan 8.190 nan 0.000 0.430 132 P HA 0.125 nan 4.420 nan 0.000 0.259 132 P C -0.246 177.135 177.300 0.136 0.000 1.211 132 P CA 0.177 63.356 63.100 0.131 0.000 0.810 132 P CB 0.224 31.985 31.700 0.102 0.000 0.815 133 A N 3.517 126.448 122.820 0.185 0.000 2.577 133 A HA 0.029 4.349 4.320 0.000 0.000 0.289 133 A C 0.887 178.510 177.584 0.065 0.000 1.337 133 A CA 0.789 52.919 52.037 0.155 0.000 1.022 133 A CB -1.175 17.993 19.000 0.279 0.000 0.960 133 A HN 0.455 nan 8.150 nan 0.000 0.570 134 T N 2.185 116.754 114.554 0.025 0.000 2.888 134 T HA 0.439 4.789 4.350 0.000 0.000 0.284 134 T C -0.070 174.636 174.700 0.010 0.000 1.017 134 T CA -0.594 61.525 62.100 0.031 0.000 1.022 134 T CB 0.703 69.598 68.868 0.045 0.000 1.013 134 T HN 0.656 nan 8.240 nan 0.000 0.465 135 Q N 2.090 121.912 119.800 0.037 0.000 2.307 135 Q HA 0.590 4.931 4.340 0.000 0.000 0.259 135 Q C -0.482 175.486 176.000 -0.052 0.000 0.998 135 Q CA -0.561 55.262 55.803 0.033 0.000 0.923 135 Q CB 1.260 30.075 28.738 0.129 0.000 1.196 135 Q HN 0.755 nan 8.270 nan 0.000 0.416 136 A N 2.353 125.106 122.820 -0.112 0.000 2.527 136 A HA 0.673 4.993 4.320 0.000 0.000 0.293 136 A C -0.174 177.287 177.584 -0.205 0.000 1.117 136 A CA -0.666 51.293 52.037 -0.129 0.000 0.723 136 A CB 1.718 20.675 19.000 -0.071 0.000 1.313 136 A HN 0.723 nan 8.150 nan 0.000 0.411 137 R N -1.035 119.281 120.500 -0.307 0.000 2.576 137 R HA 0.288 4.628 4.340 0.000 0.000 0.237 137 R C -1.495 174.332 176.300 -0.788 0.000 0.917 137 R CA 0.552 56.317 56.100 -0.559 0.000 1.002 137 R CB 0.224 30.075 30.300 -0.748 0.000 1.428 137 R HN 0.603 nan 8.270 nan 0.000 0.603 138 Y N 0.673 120.897 120.300 -0.127 0.000 2.346 138 Y HA 0.526 5.076 4.550 0.000 0.000 0.332 138 Y C -0.477 175.507 175.900 0.141 0.000 0.985 138 Y CA -1.425 56.663 58.100 -0.019 0.000 1.112 138 Y CB 1.745 40.182 38.460 -0.038 0.000 1.170 138 Y HN -0.174 nan 8.280 nan 0.000 0.447 139 I N 3.605 124.356 120.570 0.302 0.000 2.412 139 I HA 0.413 4.583 4.170 0.000 0.000 0.296 139 I C -0.175 176.197 176.117 0.425 0.000 0.987 139 I CA -0.850 60.628 61.300 0.296 0.000 1.180 139 I CB 1.806 39.868 38.000 0.103 0.000 1.340 139 I HN 0.621 nan 8.210 nan 0.000 0.455 140 R N 5.900 126.567 120.500 0.279 0.000 2.358 140 R HA 0.342 4.682 4.340 0.000 0.000 0.309 140 R C -1.269 175.099 176.300 0.114 0.000 1.026 140 R CA -0.462 55.675 56.100 0.061 0.000 0.909 140 R CB 0.761 30.780 30.300 -0.468 0.000 1.153 140 R HN 0.340 nan 8.270 nan 0.000 0.515 141 F N 4.689 124.691 119.950 0.086 0.000 2.389 141 F HA 0.460 4.987 4.527 0.000 0.000 0.337 141 F C -0.824 175.025 175.800 0.081 0.000 1.112 141 F CA -0.533 57.532 58.000 0.109 0.000 1.192 141 F CB 1.345 40.520 39.000 0.292 0.000 1.185 141 F HN 0.168 nan 8.300 nan 0.000 0.552 142 V N 7.289 126.910 119.914 -0.488 0.000 2.532 142 V HA 0.247 4.367 4.120 0.000 0.000 0.294 142 V C -0.282 175.538 176.094 -0.457 0.000 1.036 142 V CA -0.912 61.083 62.300 -0.509 0.000 0.876 142 V CB 1.309 32.639 31.823 -0.822 0.000 1.012 142 V HN 0.492 nan 8.190 nan 0.000 0.432 143 I N 3.511 123.893 120.570 -0.312 0.000 2.471 143 I HA 0.218 4.388 4.170 0.000 0.000 0.286 143 I C 1.209 177.242 176.117 -0.140 0.000 1.079 143 I CA 0.631 61.880 61.300 -0.084 0.000 1.398 143 I CB 1.308 39.343 38.000 0.058 0.000 1.403 143 I HN 0.627 nan 8.210 nan 0.000 0.530 144 T N 3.422 117.875 114.554 -0.168 0.000 3.038 144 T HA 0.035 4.385 4.350 0.000 0.000 0.244 144 T C 0.176 174.767 174.700 -0.182 0.000 1.016 144 T CA 0.430 62.425 62.100 -0.174 0.000 1.098 144 T CB 0.259 69.040 68.868 -0.145 0.000 0.954 144 T HN 0.625 nan 8.240 nan 0.000 0.469 145 D N 0.250 120.536 120.400 -0.189 0.000 2.732 145 D HA 0.495 5.135 4.640 0.000 0.000 0.229 145 D C -1.262 174.947 176.300 -0.151 0.000 1.152 145 D CA -0.185 53.709 54.000 -0.176 0.000 0.854 145 D CB 2.139 42.821 40.800 -0.197 0.000 1.590 145 D HN -0.086 nan 8.370 nan 0.000 0.468 146 T N 1.898 116.370 114.554 -0.137 0.000 2.893 146 T HA 0.341 4.691 4.350 0.000 0.000 0.291 146 T C -0.892 173.745 174.700 -0.104 0.000 1.028 146 T CA -0.393 61.654 62.100 -0.088 0.000 0.995 146 T CB 0.587 69.457 68.868 0.003 0.000 1.051 146 T HN 0.154 nan 8.240 nan 0.000 0.470 147 Y N 3.704 124.055 120.300 0.084 0.000 2.335 147 Y HA 0.296 4.846 4.550 0.000 0.000 0.331 147 Y C -1.679 174.256 175.900 0.058 0.000 1.094 147 Y CA -2.214 55.932 58.100 0.077 0.000 1.253 147 Y CB 0.344 38.866 38.460 0.102 0.000 1.203 147 Y HN 0.321 nan 8.280 nan 0.000 0.508 148 P HA 0.049 nan 4.420 nan 0.000 0.268 148 P C -0.220 177.164 177.300 0.140 0.000 1.205 148 P CA -0.071 63.107 63.100 0.129 0.000 0.771 148 P CB 1.256 33.022 31.700 0.109 0.000 0.858 149 T N -0.407 114.203 114.554 0.094 0.000 2.841 149 T HA 0.313 4.663 4.350 0.000 0.000 0.276 149 T C 1.215 175.949 174.700 0.057 0.000 1.003 149 T CA -0.440 61.724 62.100 0.107 0.000 0.995 149 T CB 0.264 69.209 68.868 0.129 0.000 1.260 149 T HN 0.430 nan 8.240 nan 0.000 0.581 150 Y N -0.627 119.777 120.300 0.174 0.000 2.421 150 Y HA 0.211 4.761 4.550 0.000 0.000 0.292 150 Y C 1.437 177.385 175.900 0.080 0.000 1.136 150 Y CA 0.999 59.149 58.100 0.083 0.000 1.255 150 Y CB -0.558 37.911 38.460 0.015 0.000 0.991 150 Y HN 0.565 nan 8.280 nan 0.000 0.552 151 D N 0.784 120.990 120.400 -0.325 0.000 2.525 151 D HA 0.298 4.938 4.640 0.000 0.000 0.229 151 D C 1.146 177.392 176.300 -0.090 0.000 1.202 151 D CA 0.683 54.617 54.000 -0.111 0.000 0.828 151 D CB -0.105 40.614 40.800 -0.135 0.000 1.008 151 D HN 0.594 nan 8.370 nan 0.000 0.493 152 G N 0.690 109.459 108.800 -0.052 0.000 2.525 152 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 152 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 152 G C -0.231 174.623 174.900 -0.077 0.000 1.238 152 G CA -0.190 44.881 45.100 -0.048 0.000 0.926 152 G HN 0.495 nan 8.290 nan 0.000 0.574 153 L N 2.202 123.368 121.223 -0.095 0.000 2.574 153 L HA 0.488 4.828 4.340 0.000 0.000 0.281 153 L C 0.768 177.522 176.870 -0.193 0.000 1.212 153 L CA 0.245 55.026 54.840 -0.099 0.000 1.082 153 L CB -0.797 41.216 42.059 -0.075 0.000 1.362 153 L HN 0.560 nan 8.230 nan 0.000 0.451 154 R N 3.187 123.566 120.500 -0.202 0.000 2.854 154 R HA 0.852 5.192 4.340 0.000 0.000 0.271 154 R C -1.393 174.785 176.300 -0.203 0.000 0.996 154 R CA -0.878 55.009 56.100 -0.355 0.000 0.961 154 R CB 2.183 32.233 30.300 -0.417 0.000 1.182 154 R HN 0.277 nan 8.270 nan 0.000 0.479 155 V N 0.109 119.882 119.914 -0.234 0.000 2.915 155 V HA 0.485 4.605 4.120 0.000 0.000 0.282 155 V C -1.578 174.336 176.094 -0.300 0.000 1.445 155 V CA -0.357 61.858 62.300 -0.142 0.000 0.953 155 V CB 2.164 34.046 31.823 0.099 0.000 1.140 155 V HN 0.989 nan 8.190 nan 0.000 0.440 156 S N 6.441 122.011 115.700 -0.216 0.000 2.599 156 S HA 0.968 5.438 4.470 0.000 0.000 0.287 156 S C -1.370 173.283 174.600 0.089 0.000 1.105 156 S CA -0.882 57.167 58.200 -0.252 0.000 0.899 156 S CB 2.151 65.138 63.200 -0.355 0.000 1.100 156 S HN 1.266 nan 8.310 nan 0.000 0.482 157 L N 1.144 122.523 121.223 0.260 0.000 2.408 157 L HA 0.761 5.101 4.340 0.000 0.000 0.268 157 L C 0.867 177.798 176.870 0.101 0.000 0.986 157 L CA -0.047 54.911 54.840 0.197 0.000 0.820 157 L CB 1.779 43.946 42.059 0.180 0.000 1.303 157 L HN 0.961 nan 8.230 nan 0.000 0.411 158 G N 2.154 110.980 108.800 0.044 0.000 2.499 158 G HA2 0.101 4.061 3.960 0.000 0.000 0.213 158 G HA3 0.101 4.061 3.960 0.000 0.000 0.213 158 G C 0.034 174.886 174.900 -0.081 0.000 1.230 158 G CA 0.536 45.644 45.100 0.013 0.000 0.813 158 G HN 0.590 nan 8.290 nan 0.000 0.542 159 E N -2.510 117.575 120.200 -0.191 0.000 2.409 159 E HA 0.401 4.752 4.350 0.000 0.000 0.280 159 E C -2.082 174.143 176.600 -0.624 0.000 1.079 159 E CA -0.711 55.438 56.400 -0.419 0.000 0.840 159 E CB 2.061 31.430 29.700 -0.552 0.000 1.309 159 E HN 0.130 nan 8.360 nan 0.000 0.447 160 V N 3.393 122.853 119.914 -0.757 0.000 2.378 160 V HA 0.512 4.632 4.120 0.000 0.000 0.288 160 V C -1.694 173.827 176.094 -0.955 0.000 1.016 160 V CA -0.246 61.563 62.300 -0.818 0.000 0.840 160 V CB 0.431 31.841 31.823 -0.690 0.000 0.994 160 V HN 0.545 nan 8.190 nan 0.000 0.431 161 Y N 4.698 124.571 120.300 -0.713 0.000 2.342 161 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 161 Y C 0.544 175.837 175.900 -1.011 0.000 1.067 161 Y CA -0.354 57.203 58.100 -0.904 0.000 1.128 161 Y CB 1.934 39.778 38.460 -1.027 0.000 1.200 161 Y HN 0.805 nan 8.280 nan 0.000 0.464 162 A N 3.936 126.353 122.820 -0.672 0.000 2.356 162 A HA 0.672 4.992 4.320 0.000 0.000 0.310 162 A C -1.562 175.784 177.584 -0.396 0.000 1.075 162 A CA -0.683 51.181 52.037 -0.289 0.000 0.746 162 A CB 0.999 20.085 19.000 0.144 0.000 1.221 162 A HN 0.767 nan 8.150 nan 0.000 0.443 163 W N 1.862 123.236 121.300 0.122 0.000 2.573 163 W HA 0.640 5.300 4.660 0.000 0.000 0.326 163 W C 0.299 176.967 176.519 0.250 0.000 1.049 163 W CA -0.174 57.268 57.345 0.162 0.000 1.220 163 W CB 2.375 31.931 29.460 0.159 0.000 1.373 163 W HN 1.194 nan 8.180 nan 0.000 0.507 164 G N 1.403 110.513 108.800 0.517 0.000 2.349 164 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 164 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 164 G C -2.635 172.598 174.900 0.555 0.000 1.380 164 G CA -1.058 44.268 45.100 0.375 0.000 0.811 164 G HN 0.351 nan 8.290 nan 0.000 0.519 165 L N 0.304 121.781 121.223 0.425 0.000 2.309 165 L HA 0.760 5.100 4.340 0.000 0.000 0.282 165 L C 0.335 177.354 176.870 0.248 0.000 1.036 165 L CA -0.717 54.394 54.840 0.452 0.000 0.806 165 L CB 1.677 44.050 42.059 0.524 0.000 1.220 165 L HN 0.688 nan 8.230 nan 0.000 0.429 166 E N 3.677 123.935 120.200 0.096 0.000 2.316 166 E HA 0.116 4.466 4.350 0.000 0.000 0.275 166 E C -0.592 175.937 176.600 -0.118 0.000 1.029 166 E CA -0.187 56.056 56.400 -0.261 0.000 0.871 166 E CB 0.384 29.945 29.700 -0.233 0.000 1.022 166 E HN 0.695 nan 8.360 nan 0.000 0.418 167 H N 2.346 121.203 119.070 -0.354 0.000 2.671 167 H HA -0.025 4.531 4.556 0.000 0.000 0.372 167 H C 0.201 175.410 175.328 -0.198 0.000 1.227 167 H CA -0.438 55.492 56.048 -0.197 0.000 1.426 167 H CB 0.502 30.176 29.762 -0.146 0.000 1.480 167 H HN 0.625 nan 8.280 nan 0.000 0.611 168 H N 1.599 120.592 119.070 -0.128 0.000 3.231 168 H HA -0.133 4.423 4.556 0.000 0.000 0.280 168 H C 0.576 175.873 175.328 -0.053 0.000 0.901 168 H CA -0.264 55.696 56.048 -0.147 0.000 1.414 168 H CB 0.423 30.175 29.762 -0.017 0.000 1.433 168 H HN 0.662 nan 8.280 nan 0.000 0.549 169 H N 3.361 122.458 119.070 0.045 0.000 2.319 169 H HA -0.129 4.427 4.556 0.000 0.000 0.299 169 H C 1.257 176.459 175.328 -0.211 0.000 1.092 169 H CA 1.326 57.338 56.048 -0.060 0.000 1.302 169 H CB -0.437 29.325 29.762 -0.000 0.000 1.373 169 H HN 0.750 nan 8.280 nan 0.000 0.497 170 H N 0.000 118.741 119.070 -0.548 0.000 2.539 170 H HA 0.000 4.556 4.556 0.000 0.000 0.296 170 H CA 0.000 55.628 56.048 -0.701 0.000 1.023 170 H CB 0.000 29.392 29.762 -0.617 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496