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 1hl5_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 T N -0.464 114.118 114.554 0.046 0.000 3.042 2 T HA 0.303 4.653 4.350 -0.000 0.000 0.245 2 T C 0.552 175.313 174.700 0.101 0.000 1.029 2 T CA 1.474 63.615 62.100 0.068 0.000 1.120 2 T CB -0.311 68.594 68.868 0.062 0.000 0.917 2 T HN 0.585 nan 8.240 nan 0.000 0.467 3 K N 0.623 121.080 120.400 0.096 0.000 2.375 3 K HA 0.784 5.104 4.320 -0.000 0.000 0.249 3 K C -1.320 175.337 176.600 0.096 0.000 0.942 3 K CA -0.875 55.490 56.287 0.130 0.000 0.806 3 K CB 2.329 34.911 32.500 0.136 0.000 1.227 3 K HN 0.223 nan 8.250 nan 0.000 0.430 4 A N 1.106 124.008 122.820 0.136 0.000 2.532 4 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 4 A C -1.648 176.042 177.584 0.176 0.000 1.143 4 A CA -0.714 51.383 52.037 0.100 0.000 0.728 4 A CB 1.986 20.968 19.000 -0.029 0.000 1.317 4 A HN 0.414 nan 8.150 nan 0.000 0.414 5 V N -0.965 119.026 119.914 0.129 0.000 3.147 5 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 5 V C -1.492 174.672 176.094 0.117 0.000 1.209 5 V CA -0.233 62.128 62.300 0.102 0.000 1.023 5 V CB 1.898 33.721 31.823 0.000 0.000 1.059 5 V HN 1.816 nan 8.190 nan 0.000 0.435 6 C N 4.616 123.975 119.300 0.098 0.000 2.642 6 C HA 0.745 5.205 4.460 -0.000 0.000 0.344 6 C C -0.995 174.009 174.990 0.024 0.000 1.110 6 C CA -0.339 58.728 59.018 0.082 0.000 1.298 6 C CB 0.742 28.590 27.740 0.180 0.000 1.827 6 C HN 0.838 nan 8.230 nan 0.000 0.467 7 V N 7.077 126.994 119.914 0.006 0.000 2.364 7 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 7 V C -0.218 175.872 176.094 -0.006 0.000 1.036 7 V CA -0.373 61.922 62.300 -0.008 0.000 0.880 7 V CB 1.059 32.873 31.823 -0.014 0.000 0.991 7 V HN 0.673 nan 8.190 nan 0.000 0.460 8 L N 6.626 127.845 121.223 -0.006 0.000 2.276 8 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 8 L C 0.137 176.994 176.870 -0.022 0.000 1.061 8 L CA 0.183 55.018 54.840 -0.009 0.000 0.807 8 L CB 0.833 42.895 42.059 0.006 0.000 1.177 8 L HN 0.630 nan 8.230 nan 0.000 0.429 9 K N 1.299 121.683 120.400 -0.028 0.000 2.536 9 K HA 0.861 5.181 4.320 -0.000 0.000 0.269 9 K C -0.467 176.112 176.600 -0.035 0.000 0.965 9 K CA -0.831 55.438 56.287 -0.029 0.000 0.860 9 K CB 2.656 35.141 32.500 -0.024 0.000 1.423 9 K HN 0.708 nan 8.250 nan 0.000 0.438 10 G N -0.275 108.505 108.800 -0.032 0.000 2.706 10 G HA2 0.142 4.102 3.960 -0.000 0.000 0.307 10 G HA3 0.142 4.102 3.960 -0.000 0.000 0.307 10 G C -0.697 174.188 174.900 -0.025 0.000 1.307 10 G CA -0.469 44.611 45.100 -0.033 0.000 0.790 10 G HN 0.514 nan 8.290 nan 0.000 0.503 11 D N -0.236 120.151 120.400 -0.021 0.000 2.277 11 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 11 D C 1.577 177.869 176.300 -0.014 0.000 0.962 11 D CA 1.294 55.285 54.000 -0.015 0.000 0.865 11 D CB 0.327 41.121 40.800 -0.010 0.000 0.939 11 D HN 0.427 nan 8.370 nan 0.000 0.510 12 G N 0.870 109.660 108.800 -0.016 0.000 2.940 12 G HA2 0.302 4.262 3.960 -0.000 0.000 0.164 12 G HA3 0.302 4.262 3.960 -0.000 0.000 0.164 12 G C -1.685 173.203 174.900 -0.019 0.000 1.326 12 G CA -0.459 44.632 45.100 -0.015 0.000 1.020 12 G HN -0.064 nan 8.290 nan 0.000 0.586 13 P HA 0.179 nan 4.420 nan 0.000 0.249 13 P C 0.112 177.391 177.300 -0.036 0.000 1.229 13 P CA -0.059 63.026 63.100 -0.025 0.000 0.788 13 P CB 0.229 31.916 31.700 -0.022 0.000 1.072 14 V N 2.567 122.455 119.914 -0.043 0.000 2.470 14 V HA 0.172 4.292 4.120 -0.000 0.000 0.276 14 V C 0.423 176.488 176.094 -0.049 0.000 1.040 14 V CA 0.214 62.479 62.300 -0.059 0.000 1.008 14 V CB 0.042 31.818 31.823 -0.077 0.000 0.990 14 V HN 0.276 nan 8.190 nan 0.000 0.477 15 Q N 3.988 123.759 119.800 -0.049 0.000 2.435 15 Q HA 0.864 5.204 4.340 -0.000 0.000 0.282 15 Q C -0.544 175.431 176.000 -0.042 0.000 1.020 15 Q CA -0.898 54.881 55.803 -0.039 0.000 0.820 15 Q CB 2.691 31.410 28.738 -0.032 0.000 1.436 15 Q HN 0.774 nan 8.270 nan 0.000 0.395 16 G N 0.541 109.320 108.800 -0.035 0.000 2.495 16 G HA2 0.584 4.544 3.960 -0.000 0.000 0.294 16 G HA3 0.584 4.544 3.960 -0.000 0.000 0.294 16 G C -1.828 173.048 174.900 -0.041 0.000 1.397 16 G CA -0.841 44.234 45.100 -0.042 0.000 0.790 16 G HN 0.560 nan 8.290 nan 0.000 0.486 17 I N 0.681 121.213 120.570 -0.063 0.000 2.533 17 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 17 I C -0.910 175.119 176.117 -0.147 0.000 1.056 17 I CA -0.841 60.409 61.300 -0.084 0.000 1.057 17 I CB 2.122 40.070 38.000 -0.085 0.000 1.240 17 I HN 0.165 nan 8.210 nan 0.000 0.423 18 I N 4.905 125.378 120.570 -0.162 0.000 2.465 18 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 18 I C -0.534 175.297 176.117 -0.476 0.000 1.014 18 I CA -0.600 60.516 61.300 -0.307 0.000 1.093 18 I CB 1.725 39.632 38.000 -0.155 0.000 1.267 18 I HN 0.600 nan 8.210 nan 0.000 0.431 19 N N 4.751 122.923 118.700 -0.880 0.000 2.370 19 N HA 0.692 5.432 4.740 -0.000 0.000 0.303 19 N C -1.432 173.439 175.510 -1.065 0.000 1.103 19 N CA -0.341 52.102 53.050 -1.012 0.000 0.848 19 N CB 1.905 39.472 38.487 -1.533 0.000 1.235 19 N HN 0.240 nan 8.380 nan 0.000 0.496 20 F N 0.336 120.086 119.950 -0.334 0.000 2.551 20 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 20 F C -0.006 175.880 175.800 0.145 0.000 1.089 20 F CA -0.623 57.368 58.000 -0.016 0.000 0.915 20 F CB 1.960 40.962 39.000 0.002 0.000 1.186 20 F HN 0.175 nan 8.300 nan 0.000 0.456 21 E N 1.657 122.134 120.200 0.461 0.000 2.304 21 E HA 0.243 4.593 4.350 -0.000 0.000 0.277 21 E C -1.608 175.142 176.600 0.249 0.000 0.898 21 E CA -0.856 55.756 56.400 0.353 0.000 0.764 21 E CB 2.845 32.786 29.700 0.402 0.000 1.216 21 E HN 0.603 nan 8.360 nan 0.000 0.419 22 Q N 3.259 123.163 119.800 0.174 0.000 2.490 22 Q HA 0.230 4.570 4.340 -0.000 0.000 0.255 22 Q C -0.167 175.888 176.000 0.092 0.000 0.997 22 Q CA -0.218 55.662 55.803 0.128 0.000 0.709 22 Q CB 0.884 29.691 28.738 0.115 0.000 1.255 22 Q HN 0.409 nan 8.270 nan 0.000 0.486 23 K N 1.370 121.816 120.400 0.077 0.000 2.283 23 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 23 K C -0.252 176.375 176.600 0.045 0.000 1.048 23 K CA 0.972 57.292 56.287 0.055 0.000 0.948 23 K CB 0.407 32.931 32.500 0.041 0.000 0.742 23 K HN 0.500 nan 8.250 nan 0.000 0.458 24 E N -0.085 120.143 120.200 0.047 0.000 2.256 24 E HA 0.072 4.422 4.350 -0.000 0.000 0.268 24 E C -0.450 176.174 176.600 0.039 0.000 0.877 24 E CA -0.307 56.115 56.400 0.037 0.000 0.757 24 E CB 1.910 31.629 29.700 0.031 0.000 1.183 24 E HN 0.048 nan 8.360 nan 0.000 0.418 25 S N 2.811 118.530 115.700 0.031 0.000 3.153 25 S HA -0.153 4.317 4.470 -0.000 0.000 0.252 25 S C 0.587 175.201 174.600 0.025 0.000 1.028 25 S CA 0.781 58.997 58.200 0.027 0.000 1.164 25 S CB -0.782 62.429 63.200 0.018 0.000 0.922 25 S HN 0.682 nan 8.310 nan 0.000 0.523 26 N N -2.329 116.391 118.700 0.034 0.000 2.201 26 N HA -0.002 4.738 4.740 -0.000 0.000 0.281 26 N C 0.316 175.852 175.510 0.044 0.000 1.407 26 N CA 0.179 53.248 53.050 0.033 0.000 1.712 26 N CB -1.089 37.407 38.487 0.016 0.000 1.569 26 N HN 0.379 nan 8.380 nan 0.000 0.881 27 G N 0.986 109.815 108.800 0.048 0.000 2.535 27 G HA2 0.608 4.568 3.960 -0.000 0.000 0.282 27 G HA3 0.608 4.568 3.960 -0.000 0.000 0.282 27 G C -2.692 172.250 174.900 0.069 0.000 1.350 27 G CA -1.097 44.034 45.100 0.052 0.000 1.039 27 G HN 0.004 nan 8.290 nan 0.000 0.509 28 P HA 0.208 nan 4.420 nan 0.000 0.268 28 P C -0.567 176.799 177.300 0.110 0.000 1.208 28 P CA -0.188 62.963 63.100 0.084 0.000 0.777 28 P CB 0.876 32.616 31.700 0.067 0.000 0.875 29 V N 3.626 123.626 119.914 0.144 0.000 2.409 29 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 29 V C 0.259 176.486 176.094 0.222 0.000 1.020 29 V CA -0.583 61.837 62.300 0.200 0.000 0.848 29 V CB 1.268 33.237 31.823 0.244 0.000 0.990 29 V HN 0.413 nan 8.190 nan 0.000 0.430 30 K N 3.705 124.253 120.400 0.246 0.000 2.258 30 K HA 0.612 4.932 4.320 -0.000 0.000 0.284 30 K C -0.872 175.976 176.600 0.412 0.000 1.051 30 K CA -0.359 56.087 56.287 0.265 0.000 0.923 30 K CB 1.643 34.238 32.500 0.158 0.000 1.046 30 K HN 0.446 nan 8.250 nan 0.000 0.474 31 V N 4.242 124.335 119.914 0.298 0.000 2.409 31 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 31 V C -0.996 175.240 176.094 0.236 0.000 1.020 31 V CA -0.739 61.608 62.300 0.078 0.000 0.848 31 V CB 0.284 32.103 31.823 -0.005 0.000 0.990 31 V HN 0.932 nan 8.190 nan 0.000 0.430 32 W N 3.552 124.740 121.300 -0.186 0.000 3.137 32 W HA 0.924 5.584 4.660 -0.000 0.000 0.324 32 W C -0.189 176.253 176.519 -0.128 0.000 1.253 32 W CA -0.098 57.171 57.345 -0.127 0.000 1.183 32 W CB 1.311 30.723 29.460 -0.081 0.000 1.424 32 W HN 0.975 nan 8.180 nan 0.000 0.566 33 G N 0.398 109.169 108.800 -0.048 0.000 2.367 33 G HA2 0.443 4.403 3.960 -0.000 0.000 0.272 33 G HA3 0.443 4.403 3.960 -0.000 0.000 0.272 33 G C -1.705 173.156 174.900 -0.066 0.000 1.271 33 G CA -0.251 44.760 45.100 -0.150 0.000 0.893 33 G HN 1.076 nan 8.290 nan 0.000 0.485 34 S N -0.959 114.691 115.700 -0.084 0.000 2.540 34 S HA 0.777 5.247 4.470 -0.000 0.000 0.275 34 S C -1.082 173.470 174.600 -0.081 0.000 1.123 34 S CA -0.666 57.493 58.200 -0.068 0.000 0.907 34 S CB 1.029 64.207 63.200 -0.037 0.000 1.081 34 S HN 0.696 nan 8.310 nan 0.000 0.476 35 I N 4.407 124.921 120.570 -0.092 0.000 2.498 35 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 35 I C -0.240 175.827 176.117 -0.084 0.000 1.032 35 I CA -0.801 60.445 61.300 -0.090 0.000 1.073 35 I CB 2.133 40.064 38.000 -0.115 0.000 1.251 35 I HN 0.646 nan 8.210 nan 0.000 0.426 36 K N 2.902 123.259 120.400 -0.071 0.000 2.346 36 K HA 0.842 5.162 4.320 -0.000 0.000 0.238 36 K C 0.537 177.094 176.600 -0.072 0.000 1.039 36 K CA -0.475 55.774 56.287 -0.064 0.000 0.861 36 K CB 1.867 34.340 32.500 -0.044 0.000 1.278 36 K HN 0.719 nan 8.250 nan 0.000 0.460 37 G N 0.023 108.787 108.800 -0.061 0.000 2.141 37 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 37 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 37 G C -0.335 174.519 174.900 -0.076 0.000 0.982 37 G CA 0.210 45.276 45.100 -0.056 0.000 0.662 37 G HN 0.338 nan 8.290 nan 0.000 0.527 38 L N 1.391 122.550 121.223 -0.108 0.000 2.360 38 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 38 L C 1.389 178.245 176.870 -0.022 0.000 1.057 38 L CA -0.517 54.223 54.840 -0.167 0.000 0.803 38 L CB 1.388 43.221 42.059 -0.376 0.000 1.207 38 L HN 0.306 nan 8.230 nan 0.000 0.445 39 T N -1.663 112.943 114.554 0.087 0.000 2.930 39 T HA 0.060 4.410 4.350 -0.000 0.000 0.306 39 T C 0.059 174.889 174.700 0.215 0.000 1.045 39 T CA -0.683 61.512 62.100 0.157 0.000 1.134 39 T CB 0.817 69.791 68.868 0.176 0.000 0.961 39 T HN 0.635 nan 8.240 nan 0.000 0.545 40 E N 1.225 121.491 120.200 0.110 0.000 2.452 40 E HA 0.376 4.726 4.350 -0.000 0.000 0.261 40 E C 0.821 177.471 176.600 0.084 0.000 0.987 40 E CA 0.812 57.264 56.400 0.086 0.000 0.926 40 E CB -0.418 29.308 29.700 0.043 0.000 0.934 40 E HN 1.114 nan 8.360 nan 0.000 0.452 41 G N 2.265 111.110 108.800 0.074 0.000 2.352 41 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.324 41 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.324 41 G C -1.528 173.369 174.900 -0.005 0.000 1.249 41 G CA -0.596 44.511 45.100 0.011 0.000 1.053 41 G HN 0.449 nan 8.290 nan 0.000 0.492 42 L N 1.828 122.979 121.223 -0.119 0.000 2.350 42 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 42 L C 0.332 176.992 176.870 -0.350 0.000 1.099 42 L CA -0.437 54.335 54.840 -0.113 0.000 0.808 42 L CB 1.012 43.036 42.059 -0.058 0.000 1.149 42 L HN 0.621 nan 8.230 nan 0.000 0.442 43 H N 1.425 120.513 119.070 0.031 0.000 2.782 43 H HA 0.354 4.910 4.556 -0.000 0.000 0.347 43 H C 0.075 175.451 175.328 0.079 0.000 1.038 43 H CA -0.722 55.362 56.048 0.061 0.000 1.255 43 H CB 1.872 31.661 29.762 0.045 0.000 1.623 43 H HN 0.743 nan 8.280 nan 0.000 0.525 44 G N 1.519 110.430 108.800 0.185 0.000 2.484 44 G HA2 0.197 4.157 3.960 -0.000 0.000 0.235 44 G HA3 0.197 4.157 3.960 -0.000 0.000 0.235 44 G C -0.976 173.930 174.900 0.009 0.000 1.282 44 G CA 0.194 45.325 45.100 0.052 0.000 0.857 44 G HN 0.398 nan 8.290 nan 0.000 0.571 45 F N 1.908 121.543 119.950 -0.526 0.000 2.787 45 F HA 0.468 4.995 4.527 -0.000 0.000 0.340 45 F C -0.624 175.034 175.800 -0.236 0.000 1.232 45 F CA -0.903 56.945 58.000 -0.253 0.000 1.051 45 F CB 0.969 39.936 39.000 -0.055 0.000 1.330 45 F HN 0.652 nan 8.300 nan 0.000 0.522 46 H N 3.103 122.109 119.070 -0.107 0.000 2.961 46 H HA 0.669 5.225 4.556 -0.000 0.000 0.371 46 H C -1.355 173.904 175.328 -0.116 0.000 1.190 46 H CA -1.479 54.480 56.048 -0.148 0.000 1.138 46 H CB 2.409 32.025 29.762 -0.244 0.000 1.816 46 H HN 0.251 nan 8.280 nan 0.000 0.551 47 V N 3.032 122.972 119.914 0.043 0.000 2.364 47 V HA 0.103 4.223 4.120 -0.000 0.000 0.272 47 V C 0.187 176.354 176.094 0.122 0.000 1.036 47 V CA -0.328 62.001 62.300 0.049 0.000 0.880 47 V CB 0.212 32.043 31.823 0.014 0.000 0.991 47 V HN 0.718 nan 8.190 nan 0.000 0.460 48 H N 2.653 121.722 119.070 -0.002 0.000 2.499 48 H HA 0.216 4.772 4.556 -0.000 0.000 0.352 48 H C 0.885 176.160 175.328 -0.088 0.000 1.237 48 H CA -0.340 55.731 56.048 0.040 0.000 1.343 48 H CB 2.145 31.963 29.762 0.092 0.000 1.578 48 H HN 0.736 nan 8.280 nan 0.000 0.577 49 E N 1.479 121.637 120.200 -0.069 0.000 2.047 49 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 49 E C -0.401 175.891 176.600 -0.513 0.000 0.987 49 E CA 0.855 57.017 56.400 -0.396 0.000 0.799 49 E CB 0.239 29.520 29.700 -0.699 0.000 0.752 49 E HN 0.256 nan 8.360 nan 0.000 0.449 50 F N -0.427 119.532 119.950 0.015 0.000 2.399 50 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 50 F C 1.086 176.864 175.800 -0.036 0.000 1.097 50 F CA -0.566 57.422 58.000 -0.019 0.000 1.076 50 F CB 1.648 40.650 39.000 0.004 0.000 1.162 50 F HN -0.080 nan 8.300 nan 0.000 0.495 51 G N 1.073 109.950 108.800 0.127 0.000 3.709 51 G HA2 0.090 4.050 3.960 -0.000 0.000 0.272 51 G HA3 0.090 4.050 3.960 -0.000 0.000 0.272 51 G C -0.821 174.111 174.900 0.052 0.000 1.259 51 G CA -0.133 44.991 45.100 0.040 0.000 1.512 51 G HN 0.498 nan 8.290 nan 0.000 0.625 52 D N 0.036 120.489 120.400 0.089 0.000 2.381 52 D HA 0.214 4.854 4.640 -0.000 0.000 0.235 52 D C 0.071 176.384 176.300 0.021 0.000 1.068 52 D CA -0.612 53.411 54.000 0.039 0.000 0.832 52 D CB 1.132 41.940 40.800 0.013 0.000 1.101 52 D HN 0.069 nan 8.370 nan 0.000 0.515 53 N N 1.278 119.978 118.700 -0.001 0.000 2.291 53 N HA 0.013 4.753 4.740 -0.000 0.000 0.244 53 N C 1.231 176.732 175.510 -0.015 0.000 1.216 53 N CA 0.055 53.099 53.050 -0.010 0.000 0.879 53 N CB 0.711 39.189 38.487 -0.015 0.000 1.167 53 N HN 0.406 nan 8.380 nan 0.000 0.515 54 T N -2.889 111.654 114.554 -0.018 0.000 2.881 54 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 54 T C 1.329 176.018 174.700 -0.018 0.000 1.068 54 T CA 1.045 63.132 62.100 -0.021 0.000 1.131 54 T CB -0.002 68.849 68.868 -0.028 0.000 0.871 54 T HN 0.104 nan 8.240 nan 0.000 0.479 55 A N 0.429 123.239 122.820 -0.016 0.000 2.637 55 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 55 A C 1.209 178.786 177.584 -0.011 0.000 1.216 55 A CA 0.114 52.143 52.037 -0.013 0.000 0.956 55 A CB -0.648 18.345 19.000 -0.011 0.000 1.174 55 A HN 1.189 nan 8.150 nan 0.000 0.525 56 G N -1.081 107.710 108.800 -0.015 0.000 2.542 56 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 56 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 56 G C 0.930 175.816 174.900 -0.024 0.000 1.286 56 G CA -0.189 44.900 45.100 -0.019 0.000 0.904 56 G HN 0.689 nan 8.290 nan 0.000 0.577 57 c N 0.188 118.765 118.600 -0.038 0.000 2.432 57 c HA 0.124 4.694 4.570 -0.000 0.000 0.282 57 c C 3.244 177.309 174.090 -0.043 0.000 1.388 57 c CA 2.354 58.644 56.329 -0.065 0.000 1.777 57 c CB -1.444 41.002 42.510 -0.106 0.000 1.882 57 c HN 1.143 nan 8.230 nan 0.000 0.520 58 T N -0.483 114.067 114.554 -0.007 0.000 2.962 58 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 58 T C 1.661 176.395 174.700 0.056 0.000 1.088 58 T CA 1.948 64.067 62.100 0.030 0.000 1.127 58 T CB -0.290 68.597 68.868 0.031 0.000 0.883 58 T HN 0.501 nan 8.240 nan 0.000 0.493 59 S N 0.739 116.461 115.700 0.036 0.000 2.515 59 S HA 0.277 4.747 4.470 -0.000 0.000 0.231 59 S C 2.215 176.888 174.600 0.122 0.000 0.987 59 S CA 0.573 58.797 58.200 0.041 0.000 0.936 59 S CB -0.376 62.826 63.200 0.004 0.000 0.766 59 S HN 0.736 nan 8.310 nan 0.000 0.528 60 A N 1.114 124.018 122.820 0.140 0.000 2.209 60 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 60 A C 1.381 179.210 177.584 0.409 0.000 1.158 60 A CA 0.780 52.951 52.037 0.224 0.000 0.742 60 A CB -0.961 18.082 19.000 0.072 0.000 0.790 60 A HN 0.746 nan 8.150 nan 0.000 0.472 61 G N -1.135 107.923 108.800 0.430 0.000 2.693 61 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.226 61 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.226 61 G C -2.820 172.302 174.900 0.370 0.000 1.354 61 G CA -0.264 45.109 45.100 0.455 0.000 0.873 61 G HN 0.418 nan 8.290 nan 0.000 0.562 62 P HA 0.382 nan 4.420 nan 0.000 0.306 62 P C -0.052 177.143 177.300 -0.174 0.000 1.309 62 P CA -0.695 62.394 63.100 -0.017 0.000 0.759 62 P CB 0.252 31.895 31.700 -0.096 0.000 1.314 63 H N -1.323 117.469 119.070 -0.464 0.000 2.897 63 H HA 0.041 4.597 4.556 -0.000 0.000 0.347 63 H C -0.065 175.084 175.328 -0.299 0.000 1.068 63 H CA -0.641 55.124 56.048 -0.473 0.000 1.426 63 H CB -0.039 29.518 29.762 -0.342 0.000 1.410 63 H HN 0.263 nan 8.280 nan 0.000 0.597 64 F N 3.420 123.241 119.950 -0.214 0.000 2.571 64 F HA -0.030 4.497 4.527 -0.000 0.000 0.390 64 F C 0.060 175.717 175.800 -0.239 0.000 1.043 64 F CA -0.345 57.522 58.000 -0.222 0.000 1.164 64 F CB -0.355 38.547 39.000 -0.163 0.000 1.049 64 F HN 0.501 nan 8.300 nan 0.000 0.552 65 N N 7.856 126.291 118.700 -0.441 0.000 2.751 65 N HA 0.303 5.043 4.740 -0.000 0.000 0.234 65 N C -2.252 173.025 175.510 -0.388 0.000 1.403 65 N CA -1.179 51.574 53.050 -0.495 0.000 0.747 65 N CB 0.865 39.026 38.487 -0.545 0.000 1.326 65 N HN 0.253 nan 8.380 nan 0.000 0.532 66 P HA 0.034 nan 4.420 nan 0.000 0.231 66 P C 0.686 177.899 177.300 -0.146 0.000 1.168 66 P CA 0.522 63.463 63.100 -0.265 0.000 0.779 66 P CB 0.575 32.105 31.700 -0.284 0.000 0.844 67 L N -1.286 119.841 121.223 -0.161 0.000 2.592 67 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 67 L C 0.867 177.707 176.870 -0.050 0.000 1.127 67 L CA 0.065 54.860 54.840 -0.074 0.000 0.884 67 L CB -0.577 41.446 42.059 -0.060 0.000 1.065 67 L HN -0.136 nan 8.230 nan 0.000 0.457 68 S N -0.507 115.153 115.700 -0.066 0.000 3.261 68 S HA -0.174 4.296 4.470 -0.000 0.000 0.287 68 S C 0.905 175.510 174.600 0.009 0.000 1.281 68 S CA 0.764 58.943 58.200 -0.035 0.000 1.053 68 S CB -0.860 62.326 63.200 -0.023 0.000 1.251 68 S HN 0.486 nan 8.310 nan 0.000 0.659 69 R N 0.818 121.341 120.500 0.037 0.000 2.783 69 R HA 0.307 4.647 4.340 -0.000 0.000 0.276 69 R C 0.424 176.801 176.300 0.127 0.000 1.223 69 R CA -0.191 55.945 56.100 0.060 0.000 1.173 69 R CB 0.181 30.495 30.300 0.023 0.000 1.157 69 R HN -0.015 nan 8.270 nan 0.000 0.600 70 K N 0.919 121.316 120.400 -0.006 0.000 2.087 70 K HA 0.145 4.465 4.320 -0.000 0.000 0.255 70 K C -0.277 176.061 176.600 -0.437 0.000 0.988 70 K CA -0.540 55.696 56.287 -0.086 0.000 0.915 70 K CB 0.746 33.207 32.500 -0.064 0.000 1.043 70 K HN 0.474 nan 8.250 nan 0.000 0.457 71 H N -0.656 118.048 119.070 -0.610 0.000 2.732 71 H HA 0.409 4.965 4.556 -0.000 0.000 0.351 71 H C 0.249 175.367 175.328 -0.351 0.000 1.090 71 H CA 1.111 56.710 56.048 -0.748 0.000 1.431 71 H CB 0.543 30.078 29.762 -0.378 0.000 1.447 71 H HN 0.693 nan 8.280 nan 0.000 0.582 72 G N 1.728 109.961 108.800 -0.944 0.000 2.706 72 G HA2 0.494 4.454 3.960 -0.000 0.000 0.307 72 G HA3 0.494 4.454 3.960 -0.000 0.000 0.307 72 G C -0.481 174.099 174.900 -0.533 0.000 1.307 72 G CA -0.490 44.288 45.100 -0.538 0.000 0.790 72 G HN 0.896 nan 8.290 nan 0.000 0.503 73 G N -0.930 107.730 108.800 -0.233 0.000 2.522 73 G HA2 0.562 4.522 3.960 -0.000 0.000 0.304 73 G HA3 0.562 4.522 3.960 -0.000 0.000 0.304 73 G C -1.304 173.548 174.900 -0.079 0.000 1.210 73 G CA -0.947 44.086 45.100 -0.112 0.000 0.960 73 G HN 0.322 nan 8.290 nan 0.000 0.497 74 P HA -0.075 nan 4.420 nan 0.000 0.215 74 P C 1.398 178.697 177.300 -0.001 0.000 1.157 74 P CA 1.402 64.509 63.100 0.012 0.000 0.868 74 P CB 0.190 31.924 31.700 0.058 0.000 0.788 75 K N -0.874 119.526 120.400 0.000 0.000 2.555 75 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 75 K C 0.438 177.028 176.600 -0.016 0.000 1.032 75 K CA 0.310 56.596 56.287 -0.001 0.000 1.004 75 K CB -0.495 32.007 32.500 0.004 0.000 0.804 75 K HN 0.293 nan 8.250 nan 0.000 0.496 76 D N 0.174 120.552 120.400 -0.037 0.000 2.372 76 D HA -0.038 4.602 4.640 -0.000 0.000 0.243 76 D C 0.999 177.275 176.300 -0.040 0.000 1.297 76 D CA 0.266 54.237 54.000 -0.049 0.000 0.958 76 D CB 0.658 41.407 40.800 -0.085 0.000 1.114 76 D HN 0.039 nan 8.370 nan 0.000 0.496 77 E N -0.477 119.698 120.200 -0.042 0.000 2.330 77 E HA -0.036 4.314 4.350 -0.000 0.000 0.200 77 E C 0.066 176.636 176.600 -0.050 0.000 0.922 77 E CA -0.007 56.373 56.400 -0.034 0.000 0.935 77 E CB 0.426 30.113 29.700 -0.023 0.000 0.917 77 E HN 0.239 nan 8.360 nan 0.000 0.491 78 E N 1.575 121.735 120.200 -0.066 0.000 2.122 78 E HA 0.083 4.433 4.350 -0.000 0.000 0.288 78 E C -0.868 175.643 176.600 -0.148 0.000 1.260 78 E CA -0.282 56.065 56.400 -0.088 0.000 1.344 78 E CB -0.114 29.539 29.700 -0.078 0.000 1.337 78 E HN 0.151 nan 8.360 nan 0.000 0.484 79 R N 0.002 120.413 120.500 -0.149 0.000 2.873 79 R HA 0.531 4.871 4.340 -0.000 0.000 0.264 79 R C -0.645 175.555 176.300 -0.165 0.000 1.026 79 R CA -0.732 55.236 56.100 -0.220 0.000 1.002 79 R CB 0.718 30.922 30.300 -0.160 0.000 1.174 79 R HN 0.201 nan 8.270 nan 0.000 0.488 80 H N -0.377 118.602 119.070 -0.151 0.000 2.551 80 H HA 0.111 4.667 4.556 -0.000 0.000 0.358 80 H C 0.901 176.115 175.328 -0.189 0.000 1.151 80 H CA -0.691 55.270 56.048 -0.145 0.000 1.374 80 H CB 1.701 31.436 29.762 -0.044 0.000 1.473 80 H HN 0.285 nan 8.280 nan 0.000 0.574 81 V N 2.328 122.133 119.914 -0.182 0.000 2.392 81 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 81 V C 2.152 178.218 176.094 -0.046 0.000 1.059 81 V CA 2.361 64.498 62.300 -0.273 0.000 1.051 81 V CB -0.597 30.830 31.823 -0.660 0.000 0.658 81 V HN 1.047 nan 8.190 nan 0.000 0.455 82 G N -0.944 107.875 108.800 0.032 0.000 3.088 82 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.212 82 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.212 82 G C 0.089 175.017 174.900 0.048 0.000 1.173 82 G CA -0.168 44.987 45.100 0.092 0.000 0.779 82 G HN 0.431 nan 8.290 nan 0.000 0.540 83 D N 1.134 121.563 120.400 0.049 0.000 2.455 83 D HA 0.152 4.792 4.640 -0.000 0.000 0.234 83 D C 1.215 177.587 176.300 0.120 0.000 1.224 83 D CA 0.008 54.040 54.000 0.053 0.000 0.999 83 D CB 0.930 41.656 40.800 -0.123 0.000 1.072 83 D HN 0.155 nan 8.370 nan 0.000 0.514 84 L N 1.087 122.442 121.223 0.219 0.000 2.629 84 L HA 0.212 4.552 4.340 -0.000 0.000 0.230 84 L C 1.580 178.629 176.870 0.298 0.000 1.151 84 L CA -0.240 54.742 54.840 0.238 0.000 0.924 84 L CB -0.514 41.687 42.059 0.236 0.000 1.137 84 L HN 0.491 nan 8.230 nan 0.000 0.457 85 G N 0.960 109.931 108.800 0.286 0.000 2.514 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.265 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.265 85 G C -0.214 174.827 174.900 0.236 0.000 1.150 85 G CA -0.404 44.836 45.100 0.234 0.000 0.959 85 G HN 0.318 nan 8.290 nan 0.000 0.556 86 N N 0.068 118.863 118.700 0.159 0.000 2.240 86 N HA 0.617 5.357 4.740 -0.000 0.000 0.302 86 N C 0.043 175.572 175.510 0.032 0.000 1.106 86 N CA 0.248 53.364 53.050 0.111 0.000 0.778 86 N CB 2.301 40.833 38.487 0.075 0.000 1.431 86 N HN 1.242 nan 8.380 nan 0.000 0.479 87 V N -1.280 118.614 119.914 -0.033 0.000 2.850 87 V HA 0.725 4.845 4.120 -0.000 0.000 0.315 87 V C 0.104 176.187 176.094 -0.019 0.000 1.064 87 V CA -0.375 61.839 62.300 -0.142 0.000 0.979 87 V CB 1.646 33.235 31.823 -0.390 0.000 1.039 87 V HN 0.549 nan 8.190 nan 0.000 0.452 88 T N 2.888 117.425 114.554 -0.028 0.000 2.815 88 T HA 0.746 5.096 4.350 -0.000 0.000 0.289 88 T C -0.015 174.699 174.700 0.023 0.000 1.000 88 T CA 0.104 62.217 62.100 0.021 0.000 0.958 88 T CB 1.125 69.995 68.868 0.003 0.000 0.944 88 T HN 1.309 nan 8.240 nan 0.000 0.442 89 A N 3.490 126.358 122.820 0.081 0.000 2.309 89 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 89 A C 0.356 177.961 177.584 0.036 0.000 1.165 89 A CA -0.833 51.231 52.037 0.045 0.000 0.821 89 A CB 0.265 19.297 19.000 0.053 0.000 1.102 89 A HN 0.861 nan 8.150 nan 0.000 0.500 90 D N 1.110 121.517 120.400 0.012 0.000 2.447 90 D HA 0.133 4.773 4.640 -0.000 0.000 0.265 90 D C 1.091 177.399 176.300 0.014 0.000 1.250 90 D CA -0.120 53.886 54.000 0.010 0.000 1.046 90 D CB 0.413 41.213 40.800 0.001 0.000 1.095 90 D HN 0.537 nan 8.370 nan 0.000 0.555 91 K N -0.880 119.526 120.400 0.010 0.000 2.152 91 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 91 K C 0.489 177.093 176.600 0.008 0.000 1.048 91 K CA 1.422 57.715 56.287 0.011 0.000 0.933 91 K CB -0.265 32.239 32.500 0.008 0.000 0.721 91 K HN 0.192 nan 8.250 nan 0.000 0.447 92 D N 0.219 120.621 120.400 0.003 0.000 2.349 92 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 92 D C 0.908 177.204 176.300 -0.006 0.000 1.029 92 D CA 1.000 54.999 54.000 -0.002 0.000 0.879 92 D CB 0.548 41.345 40.800 -0.004 0.000 0.906 92 D HN 0.563 nan 8.370 nan 0.000 0.528 93 G N -0.084 108.714 108.800 -0.003 0.000 2.141 93 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 93 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 93 G C 0.226 175.105 174.900 -0.034 0.000 0.982 93 G CA 0.162 45.253 45.100 -0.014 0.000 0.662 93 G HN 0.278 nan 8.290 nan 0.000 0.527 94 V N 0.688 120.586 119.914 -0.027 0.000 2.427 94 V HA 0.775 4.895 4.120 -0.000 0.000 0.286 94 V C 0.591 176.661 176.094 -0.040 0.000 1.034 94 V CA -0.113 62.164 62.300 -0.038 0.000 0.893 94 V CB 1.675 33.482 31.823 -0.028 0.000 0.982 94 V HN 1.168 nan 8.190 nan 0.000 0.452 95 A N 3.589 126.371 122.820 -0.064 0.000 2.267 95 A HA 0.570 4.890 4.320 -0.000 0.000 0.315 95 A C -0.448 177.085 177.584 -0.085 0.000 1.297 95 A CA -0.626 51.366 52.037 -0.075 0.000 0.865 95 A CB 0.186 19.121 19.000 -0.108 0.000 1.165 95 A HN 0.759 nan 8.150 nan 0.000 0.513 96 D N 2.240 122.604 120.400 -0.060 0.000 2.295 96 D HA 0.336 4.976 4.640 -0.000 0.000 0.248 96 D C -0.292 175.968 176.300 -0.066 0.000 1.154 96 D CA 0.313 54.285 54.000 -0.047 0.000 0.857 96 D CB 1.770 42.560 40.800 -0.018 0.000 1.117 96 D HN 0.195 nan 8.370 nan 0.000 0.468 97 V N 1.954 121.820 119.914 -0.081 0.000 2.427 97 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 97 V C 0.350 176.447 176.094 0.005 0.000 1.034 97 V CA -0.293 61.937 62.300 -0.116 0.000 0.893 97 V CB 1.631 33.304 31.823 -0.250 0.000 0.982 97 V HN 0.528 nan 8.190 nan 0.000 0.452 98 S N 5.970 121.676 115.700 0.011 0.000 2.446 98 S HA 0.630 5.100 4.470 -0.000 0.000 0.230 98 S C -1.093 173.541 174.600 0.056 0.000 1.051 98 S CA -0.415 57.827 58.200 0.069 0.000 1.113 98 S CB 0.112 63.336 63.200 0.041 0.000 1.184 98 S HN 0.539 nan 8.310 nan 0.000 0.435 99 I N 2.639 123.265 120.570 0.093 0.000 3.002 99 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 99 I C -0.338 175.848 176.117 0.115 0.000 1.087 99 I CA -0.859 60.501 61.300 0.100 0.000 1.017 99 I CB 2.355 40.439 38.000 0.139 0.000 1.226 99 I HN 0.596 nan 8.210 nan 0.000 0.443 100 E N 2.336 122.597 120.200 0.102 0.000 2.272 100 E HA 0.500 4.850 4.350 -0.000 0.000 0.269 100 E C -1.976 174.689 176.600 0.108 0.000 0.877 100 E CA -0.507 55.956 56.400 0.104 0.000 0.755 100 E CB 2.391 32.132 29.700 0.068 0.000 1.192 100 E HN 0.567 nan 8.360 nan 0.000 0.422 101 D N 1.626 122.101 120.400 0.125 0.000 2.977 101 D HA 0.270 4.910 4.640 -0.000 0.000 0.220 101 D C -0.871 175.497 176.300 0.114 0.000 1.267 101 D CA -0.350 53.721 54.000 0.118 0.000 0.884 101 D CB 2.030 42.916 40.800 0.144 0.000 1.667 101 D HN 0.227 nan 8.370 nan 0.000 0.536 102 S N 1.371 117.126 115.700 0.092 0.000 2.557 102 S HA 0.109 4.579 4.470 -0.000 0.000 0.223 102 S C 1.241 175.902 174.600 0.102 0.000 0.969 102 S CA -0.159 58.094 58.200 0.090 0.000 0.927 102 S CB 0.465 63.706 63.200 0.068 0.000 0.806 102 S HN 0.405 nan 8.310 nan 0.000 0.489 103 V N 1.818 121.792 119.914 0.100 0.000 2.575 103 V HA 0.226 4.346 4.120 -0.000 0.000 0.242 103 V C 1.046 177.218 176.094 0.129 0.000 1.045 103 V CA 0.417 62.779 62.300 0.103 0.000 1.065 103 V CB -0.359 31.480 31.823 0.027 0.000 0.717 103 V HN 0.546 nan 8.190 nan 0.000 0.467 104 I N -1.001 119.641 120.570 0.120 0.000 2.882 104 I HA 0.537 4.707 4.170 -0.000 0.000 0.286 104 I C 0.070 176.285 176.117 0.163 0.000 1.139 104 I CA 0.500 61.889 61.300 0.148 0.000 1.379 104 I CB 1.020 39.109 38.000 0.148 0.000 1.410 104 I HN 0.126 nan 8.210 nan 0.000 0.594 105 S N 3.229 119.023 115.700 0.157 0.000 2.607 105 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 105 S C -0.126 174.510 174.600 0.061 0.000 1.148 105 S CA -0.899 57.372 58.200 0.118 0.000 0.833 105 S CB 1.652 64.927 63.200 0.124 0.000 1.130 105 S HN 0.714 nan 8.310 nan 0.000 0.470 106 L N 2.247 123.493 121.223 0.038 0.000 2.769 106 L HA 0.393 4.733 4.340 -0.000 0.000 0.240 106 L C 0.190 177.062 176.870 0.003 0.000 1.163 106 L CA -0.163 54.671 54.840 -0.009 0.000 0.962 106 L CB 0.262 42.321 42.059 -0.001 0.000 1.258 106 L HN 0.629 nan 8.230 nan 0.000 0.513 107 S N -1.131 114.584 115.700 0.026 0.000 2.537 107 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 107 S C -0.161 174.456 174.600 0.028 0.000 1.142 107 S CA -0.100 58.112 58.200 0.020 0.000 0.870 107 S CB 2.589 65.800 63.200 0.018 0.000 1.112 107 S HN 0.368 nan 8.310 nan 0.000 0.466 108 G N 2.276 111.087 108.800 0.019 0.000 2.587 108 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 108 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 108 G C 0.031 174.951 174.900 0.034 0.000 1.327 108 G CA 0.509 45.613 45.100 0.006 0.000 0.898 108 G HN 0.887 nan 8.290 nan 0.000 0.551 109 D N -0.693 119.698 120.400 -0.015 0.000 2.149 109 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 109 D C 1.708 178.162 176.300 0.258 0.000 0.990 109 D CA 1.751 55.771 54.000 0.035 0.000 0.839 109 D CB -0.130 40.582 40.800 -0.146 0.000 0.948 109 D HN 0.568 nan 8.370 nan 0.000 0.460 110 H N -1.064 118.072 119.070 0.111 0.000 2.550 110 H HA 0.249 4.805 4.556 -0.000 0.000 0.304 110 H C -0.136 175.335 175.328 0.238 0.000 1.086 110 H CA -1.039 55.123 56.048 0.191 0.000 1.089 110 H CB 0.094 29.908 29.762 0.086 0.000 1.528 110 H HN 0.078 nan 8.280 nan 0.000 0.539 111 C N 2.253 121.711 119.300 0.263 0.000 2.648 111 C HA 0.055 4.515 4.460 -0.000 0.000 0.415 111 C C 2.026 176.972 174.990 -0.074 0.000 1.366 111 C CA -0.246 58.818 59.018 0.077 0.000 1.756 111 C CB -1.307 26.441 27.740 0.013 0.000 2.549 111 C HN 0.760 nan 8.230 nan 0.000 0.597 112 I N 4.908 125.389 120.570 -0.148 0.000 3.956 112 I HA 0.321 4.491 4.170 -0.000 0.000 0.333 112 I C 0.308 176.219 176.117 -0.343 0.000 1.302 112 I CA -0.120 60.988 61.300 -0.319 0.000 1.122 112 I CB -0.348 37.488 38.000 -0.273 0.000 1.013 112 I HN 0.348 nan 8.210 nan 0.000 0.405 113 I N 3.666 124.081 120.570 -0.259 0.000 2.648 113 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 113 I C 1.534 177.536 176.117 -0.192 0.000 1.153 113 I CA 1.359 62.529 61.300 -0.218 0.000 1.426 113 I CB -0.042 37.872 38.000 -0.142 0.000 1.381 113 I HN 0.598 nan 8.210 nan 0.000 0.571 114 G N 6.056 114.758 108.800 -0.163 0.000 2.176 114 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 114 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 114 G C 0.560 175.378 174.900 -0.138 0.000 0.979 114 G CA -0.188 44.838 45.100 -0.123 0.000 0.641 114 G HN 0.589 nan 8.290 nan 0.000 0.530 115 R N -0.661 119.719 120.500 -0.200 0.000 2.843 115 R HA 0.709 5.049 4.340 -0.000 0.000 0.232 115 R C -0.571 175.651 176.300 -0.130 0.000 1.305 115 R CA -0.402 55.576 56.100 -0.203 0.000 1.096 115 R CB 0.754 30.828 30.300 -0.376 0.000 1.455 115 R HN 0.105 nan 8.270 nan 0.000 0.520 116 T N 1.684 116.190 114.554 -0.080 0.000 2.779 116 T HA 0.302 4.652 4.350 -0.000 0.000 0.280 116 T C -0.880 173.796 174.700 -0.039 0.000 0.987 116 T CA -0.564 61.508 62.100 -0.046 0.000 0.966 116 T CB 1.006 69.863 68.868 -0.018 0.000 0.933 116 T HN 0.148 nan 8.240 nan 0.000 0.442 117 L N 5.463 126.654 121.223 -0.053 0.000 2.292 117 L HA 0.664 5.004 4.340 -0.000 0.000 0.284 117 L C -0.898 175.912 176.870 -0.099 0.000 1.065 117 L CA -0.109 54.684 54.840 -0.077 0.000 0.806 117 L CB 0.821 42.861 42.059 -0.033 0.000 1.175 117 L HN 0.410 nan 8.230 nan 0.000 0.431 118 V N 5.612 125.450 119.914 -0.127 0.000 2.604 118 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 118 V C -0.553 175.481 176.094 -0.100 0.000 1.043 118 V CA -0.806 61.380 62.300 -0.189 0.000 0.888 118 V CB 1.871 33.439 31.823 -0.424 0.000 0.995 118 V HN 0.566 nan 8.190 nan 0.000 0.429 119 V N 4.583 124.461 119.914 -0.061 0.000 2.483 119 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 119 V C -0.437 175.623 176.094 -0.057 0.000 1.035 119 V CA -0.189 62.156 62.300 0.075 0.000 0.896 119 V CB 1.412 33.305 31.823 0.116 0.000 0.986 119 V HN 0.911 nan 8.190 nan 0.000 0.447 120 H N 3.507 122.647 119.070 0.117 0.000 2.595 120 H HA 0.313 4.869 4.556 -0.000 0.000 0.346 120 H C 0.654 176.127 175.328 0.242 0.000 1.181 120 H CA 0.096 56.233 56.048 0.148 0.000 1.242 120 H CB 2.076 31.932 29.762 0.157 0.000 1.652 120 H HN 0.864 nan 8.280 nan 0.000 0.548 121 E N 1.307 121.712 120.200 0.341 0.000 2.077 121 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 121 E C -0.381 176.367 176.600 0.248 0.000 0.989 121 E CA 1.222 57.790 56.400 0.280 0.000 0.800 121 E CB 0.369 30.180 29.700 0.184 0.000 0.746 121 E HN 0.442 nan 8.360 nan 0.000 0.452 122 K N -0.680 119.815 120.400 0.159 0.000 2.331 122 K HA 0.595 4.915 4.320 -0.000 0.000 0.238 122 K C -0.832 175.753 176.600 -0.025 0.000 1.058 122 K CA -0.625 55.662 56.287 -0.000 0.000 0.871 122 K CB 1.420 33.932 32.500 0.019 0.000 1.292 122 K HN 0.054 nan 8.250 nan 0.000 0.470 123 A N 1.031 123.809 122.820 -0.071 0.000 2.445 123 A HA 0.038 4.358 4.320 -0.000 0.000 0.242 123 A C -0.351 177.259 177.584 0.043 0.000 1.075 123 A CA 0.023 52.044 52.037 -0.026 0.000 0.777 123 A CB 0.048 19.026 19.000 -0.037 0.000 1.013 123 A HN 0.670 nan 8.150 nan 0.000 0.493 124 D N 1.096 121.556 120.400 0.101 0.000 2.312 124 D HA 0.140 4.780 4.640 -0.000 0.000 0.252 124 D C 0.082 176.465 176.300 0.138 0.000 1.150 124 D CA -0.202 53.904 54.000 0.177 0.000 0.870 124 D CB 1.037 42.038 40.800 0.336 0.000 1.153 124 D HN 0.524 nan 8.370 nan 0.000 0.457 125 D N 3.766 124.234 120.400 0.113 0.000 2.336 125 D HA -0.047 4.593 4.640 -0.000 0.000 0.229 125 D C 1.240 177.599 176.300 0.098 0.000 1.061 125 D CA -0.106 53.943 54.000 0.082 0.000 0.875 125 D CB -0.507 40.321 40.800 0.048 0.000 0.904 125 D HN 0.557 nan 8.370 nan 0.000 0.525 126 L N -1.559 119.760 121.223 0.160 0.000 4.429 126 L HA -0.231 4.109 4.340 -0.000 0.000 0.422 126 L C 1.287 178.187 176.870 0.051 0.000 1.149 126 L CA 0.251 55.143 54.840 0.086 0.000 0.972 126 L CB -2.178 39.901 42.059 0.034 0.000 2.059 126 L HN 0.445 nan 8.230 nan 0.000 0.870 127 G N 0.152 109.053 108.800 0.169 0.000 2.136 127 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 127 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 127 G C 0.305 175.227 174.900 0.036 0.000 0.989 127 G CA 0.678 45.849 45.100 0.118 0.000 0.682 127 G HN 0.647 nan 8.290 nan 0.000 0.522 128 K N -0.670 119.749 120.400 0.032 0.000 2.826 128 K HA 0.570 4.890 4.320 -0.000 0.000 0.206 128 K C 1.527 178.135 176.600 0.013 0.000 1.116 128 K CA 0.257 56.551 56.287 0.013 0.000 1.045 128 K CB 0.643 33.145 32.500 0.005 0.000 0.758 128 K HN 0.375 nan 8.250 nan 0.000 0.465 129 G N 0.598 109.408 108.800 0.016 0.000 2.920 129 G HA2 0.252 4.212 3.960 -0.000 0.000 0.208 129 G HA3 0.252 4.212 3.960 -0.000 0.000 0.208 129 G C 1.067 175.969 174.900 0.004 0.000 1.159 129 G CA 0.089 45.195 45.100 0.010 0.000 0.784 129 G HN 0.609 nan 8.290 nan 0.000 0.535 130 G N -0.068 108.733 108.800 0.002 0.000 2.159 130 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.256 130 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.256 130 G C 0.200 175.098 174.900 -0.003 0.000 0.977 130 G CA 0.507 45.606 45.100 -0.001 0.000 0.652 130 G HN 1.067 nan 8.290 nan 0.000 0.531 131 N N -0.582 118.115 118.700 -0.005 0.000 2.577 131 N HA 0.483 5.223 4.740 -0.000 0.000 0.285 131 N C 0.996 176.499 175.510 -0.012 0.000 1.309 131 N CA -0.336 52.709 53.050 -0.008 0.000 0.798 131 N CB 0.633 39.115 38.487 -0.008 0.000 1.463 131 N HN 0.368 nan 8.380 nan 0.000 0.518 132 E N -0.280 119.912 120.200 -0.014 0.000 2.077 132 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 132 E C 0.874 177.457 176.600 -0.029 0.000 0.989 132 E CA 1.357 57.747 56.400 -0.017 0.000 0.800 132 E CB -0.195 29.496 29.700 -0.015 0.000 0.746 132 E HN 0.661 nan 8.360 nan 0.000 0.452 133 E N 1.214 121.394 120.200 -0.034 0.000 2.171 133 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 133 E C 2.048 178.601 176.600 -0.079 0.000 0.997 133 E CA 1.470 57.837 56.400 -0.055 0.000 0.810 133 E CB -0.438 29.236 29.700 -0.043 0.000 0.738 133 E HN 0.297 nan 8.360 nan 0.000 0.467 134 S N -1.002 114.669 115.700 -0.049 0.000 2.382 134 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 134 S C 1.930 176.515 174.600 -0.025 0.000 1.027 134 S CA 1.968 60.146 58.200 -0.037 0.000 0.991 134 S CB -0.767 62.432 63.200 -0.002 0.000 0.823 134 S HN 0.597 nan 8.310 nan 0.000 0.469 135 T N -0.595 113.947 114.554 -0.020 0.000 3.155 135 T HA 0.065 4.415 4.350 -0.000 0.000 0.264 135 T C 1.218 175.920 174.700 0.004 0.000 1.160 135 T CA 1.075 63.175 62.100 -0.001 0.000 1.075 135 T CB -0.285 68.578 68.868 -0.008 0.000 0.921 135 T HN 0.779 nan 8.240 nan 0.000 0.533 136 K N 0.603 120.955 120.400 -0.081 0.000 2.424 136 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 136 K C 1.949 178.254 176.600 -0.493 0.000 1.279 136 K CA 0.612 56.833 56.287 -0.112 0.000 0.918 136 K CB 0.145 32.572 32.500 -0.121 0.000 1.287 136 K HN 0.331 nan 8.250 nan 0.000 0.502 137 T N -3.051 111.129 114.554 -0.624 0.000 3.004 137 T HA 0.298 4.648 4.350 -0.000 0.000 0.266 137 T C 1.415 175.687 174.700 -0.714 0.000 0.986 137 T CA 0.347 61.980 62.100 -0.778 0.000 0.902 137 T CB 0.828 69.462 68.868 -0.391 0.000 1.118 137 T HN 0.397 nan 8.240 nan 0.000 0.522 138 G N 2.559 110.989 108.800 -0.618 0.000 2.155 138 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 138 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 138 G C 0.451 175.311 174.900 -0.067 0.000 0.983 138 G CA 0.201 45.199 45.100 -0.170 0.000 0.676 138 G HN 0.662 nan 8.290 nan 0.000 0.528 139 N N -2.183 116.451 118.700 -0.109 0.000 2.747 139 N HA -0.248 4.491 4.740 -0.000 0.000 0.249 139 N C 1.375 176.868 175.510 -0.029 0.000 1.107 139 N CA 1.518 54.536 53.050 -0.052 0.000 0.707 139 N CB -1.363 37.111 38.487 -0.021 0.000 1.054 139 N HN 1.578 nan 8.380 nan 0.000 0.555 140 A N -0.100 122.681 122.820 -0.064 0.000 2.235 140 A HA 0.428 4.748 4.320 -0.000 0.000 0.208 140 A C 1.589 179.196 177.584 0.037 0.000 1.172 140 A CA 1.658 53.665 52.037 -0.050 0.000 0.786 140 A CB -0.252 18.651 19.000 -0.162 0.000 0.804 140 A HN 1.186 nan 8.150 nan 0.000 0.479 141 G N -0.312 108.522 108.800 0.056 0.000 2.562 141 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.250 141 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.250 141 G C 0.439 175.514 174.900 0.291 0.000 1.269 141 G CA 0.423 45.607 45.100 0.139 0.000 0.919 141 G HN 1.800 nan 8.290 nan 0.000 0.574 142 S N -0.273 115.563 115.700 0.228 0.000 2.589 142 S HA 0.519 4.989 4.470 -0.000 0.000 0.265 142 S C 0.497 175.210 174.600 0.188 0.000 1.342 142 S CA 0.576 58.893 58.200 0.195 0.000 1.005 142 S CB 0.798 64.062 63.200 0.107 0.000 0.909 142 S HN 0.828 nan 8.310 nan 0.000 0.555 143 R N 1.581 122.094 120.500 0.021 0.000 2.198 143 R HA 0.371 4.711 4.340 -0.000 0.000 0.339 143 R C 0.520 176.762 176.300 -0.097 0.000 1.020 143 R CA -0.354 55.633 56.100 -0.188 0.000 0.864 143 R CB 0.536 30.697 30.300 -0.232 0.000 1.105 143 R HN 0.638 nan 8.270 nan 0.000 0.463 144 L N 1.347 122.518 121.223 -0.087 0.000 2.209 144 L HA 0.221 4.561 4.340 -0.000 0.000 0.207 144 L C 0.774 177.605 176.870 -0.065 0.000 1.094 144 L CA 0.532 55.343 54.840 -0.048 0.000 0.790 144 L CB 0.070 42.108 42.059 -0.035 0.000 0.932 144 L HN 0.649 nan 8.230 nan 0.000 0.447 145 A N -0.963 121.803 122.820 -0.090 0.000 2.605 145 A HA 0.596 4.916 4.320 -0.000 0.000 0.294 145 A C -1.178 176.352 177.584 -0.090 0.000 1.062 145 A CA -0.557 51.435 52.037 -0.074 0.000 0.682 145 A CB 1.190 20.158 19.000 -0.053 0.000 1.278 145 A HN 0.225 nan 8.150 nan 0.000 0.410 146 c N -0.797 117.759 118.600 -0.073 0.000 3.321 146 c HA 1.061 5.631 4.570 -0.000 0.000 0.329 146 c C 0.085 174.147 174.090 -0.047 0.000 1.394 146 c CA -0.018 56.264 56.329 -0.078 0.000 1.291 146 c CB 1.219 43.657 42.510 -0.120 0.000 1.606 146 c HN 2.531 nan 8.230 nan 0.000 0.463 147 G N -0.116 108.661 108.800 -0.039 0.000 2.646 147 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 147 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 147 G C -1.700 173.184 174.900 -0.027 0.000 1.445 147 G CA -0.482 44.603 45.100 -0.025 0.000 0.814 147 G HN 1.293 nan 8.290 nan 0.000 0.495 148 V N 1.129 121.026 119.914 -0.027 0.000 2.546 148 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 148 V C 0.565 176.631 176.094 -0.047 0.000 1.050 148 V CA -0.387 61.888 62.300 -0.041 0.000 0.981 148 V CB 1.297 33.099 31.823 -0.035 0.000 0.990 148 V HN 0.549 nan 8.190 nan 0.000 0.474 149 I N 4.061 124.578 120.570 -0.089 0.000 2.471 149 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 149 I C 0.971 177.023 176.117 -0.109 0.000 1.079 149 I CA 0.691 61.918 61.300 -0.121 0.000 1.398 149 I CB 0.638 38.457 38.000 -0.302 0.000 1.403 149 I HN 0.748 nan 8.210 nan 0.000 0.530 150 G N 6.462 115.224 108.800 -0.063 0.000 2.473 150 G HA2 0.668 4.628 3.960 -0.000 0.000 0.321 150 G HA3 0.668 4.628 3.960 -0.000 0.000 0.321 150 G C -0.486 174.391 174.900 -0.039 0.000 1.200 150 G CA -0.821 44.249 45.100 -0.049 0.000 0.963 150 G HN 0.470 nan 8.290 nan 0.000 0.483 151 I N 1.091 121.641 120.570 -0.033 0.000 2.648 151 I HA 0.341 4.511 4.170 -0.000 0.000 0.284 151 I C 0.899 177.018 176.117 0.003 0.000 1.153 151 I CA 0.161 61.451 61.300 -0.016 0.000 1.426 151 I CB 1.101 39.092 38.000 -0.015 0.000 1.381 151 I HN 0.519 nan 8.210 nan 0.000 0.571 152 A N 6.353 129.186 122.820 0.021 0.000 2.387 152 A HA 0.549 4.869 4.320 -0.000 0.000 0.303 152 A C -0.576 177.029 177.584 0.036 0.000 1.145 152 A CA -0.574 51.480 52.037 0.028 0.000 0.801 152 A CB 1.670 20.693 19.000 0.037 0.000 1.342 152 A HN 0.713 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481