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 2zh0_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.788 174.700 0.146 0.000 1.109 2 T CA 0.000 62.185 62.100 0.142 0.000 1.349 2 T CB 0.000 68.905 68.868 0.062 0.000 0.612 3 L N 2.631 123.856 121.223 0.003 0.000 2.385 3 L HA 0.496 4.840 4.340 0.006 0.000 0.281 3 L C 1.558 178.358 176.870 -0.118 0.000 1.106 3 L CA -0.217 54.500 54.840 -0.205 0.000 0.856 3 L CB -0.313 41.604 42.059 -0.237 0.000 1.186 3 L HN 1.114 nan 8.230 nan 0.000 0.453 4 H N 2.411 121.411 119.070 -0.117 0.000 2.955 4 H HA 0.381 4.941 4.556 0.006 0.000 0.290 4 H C 0.995 176.295 175.328 -0.046 0.000 1.047 4 H CA -0.028 55.989 56.048 -0.050 0.000 1.484 4 H CB 0.480 30.229 29.762 -0.022 0.000 1.501 4 H HN 0.819 nan 8.280 nan 0.000 0.521 5 K N 1.748 122.130 120.400 -0.030 0.000 2.209 5 K HA -0.115 4.208 4.320 0.006 0.000 0.204 5 K C 1.788 178.383 176.600 -0.008 0.000 1.048 5 K CA 1.707 57.979 56.287 -0.026 0.000 0.940 5 K CB -0.293 32.195 32.500 -0.020 0.000 0.729 5 K HN 0.859 nan 8.250 nan 0.000 0.451 6 E N -0.264 119.943 120.200 0.012 0.000 2.274 6 E HA -0.085 4.269 4.350 0.006 0.000 0.194 6 E C 1.356 178.005 176.600 0.081 0.000 0.996 6 E CA 0.896 57.318 56.400 0.037 0.000 0.840 6 E CB 0.137 29.862 29.700 0.041 0.000 0.772 6 E HN 0.643 nan 8.360 nan 0.000 0.491 7 R N 0.871 121.428 120.500 0.096 0.000 2.698 7 R HA 0.157 4.500 4.340 0.006 0.000 0.422 7 R C -0.792 175.591 176.300 0.137 0.000 1.073 7 R CA -0.372 55.871 56.100 0.239 0.000 1.054 7 R CB -0.078 30.428 30.300 0.342 0.000 1.373 7 R HN -0.066 nan 8.270 nan 0.000 0.593 8 R N 0.827 121.319 120.500 -0.014 0.000 2.399 8 R HA 0.127 4.471 4.340 0.006 0.000 0.324 8 R C 0.811 177.021 176.300 -0.150 0.000 1.030 8 R CA -0.189 55.853 56.100 -0.098 0.000 0.984 8 R CB 0.663 30.901 30.300 -0.103 0.000 0.961 8 R HN 0.224 nan 8.270 nan 0.000 0.433 9 I N 3.216 123.690 120.570 -0.160 0.000 2.252 9 I HA -0.164 4.009 4.170 0.006 0.000 0.245 9 I C 1.973 177.966 176.117 -0.206 0.000 1.102 9 I CA 1.887 63.036 61.300 -0.252 0.000 1.385 9 I CB -0.179 37.786 38.000 -0.058 0.000 1.064 9 I HN 0.908 nan 8.210 nan 0.000 0.414 10 G N 0.091 108.826 108.800 -0.108 0.000 2.402 10 G HA2 -0.239 3.724 3.960 0.006 0.000 0.216 10 G HA3 -0.239 3.724 3.960 0.006 0.000 0.216 10 G C 1.816 176.683 174.900 -0.055 0.000 1.162 10 G CA 0.399 45.466 45.100 -0.055 0.000 0.777 10 G HN 0.289 nan 8.290 nan 0.000 0.539 11 R N -0.322 120.133 120.500 -0.075 0.000 2.081 11 R HA 0.088 4.431 4.340 0.006 0.000 0.235 11 R C 2.587 178.826 176.300 -0.101 0.000 1.131 11 R CA 0.888 56.948 56.100 -0.067 0.000 0.960 11 R CB -0.297 29.961 30.300 -0.070 0.000 0.856 11 R HN 0.371 nan 8.270 nan 0.000 0.436 12 L N 0.189 121.306 121.223 -0.177 0.000 2.056 12 L HA -0.151 4.193 4.340 0.006 0.000 0.207 12 L C 2.567 179.314 176.870 -0.205 0.000 1.078 12 L CA 1.530 56.229 54.840 -0.235 0.000 0.749 12 L CB -0.399 41.400 42.059 -0.433 0.000 0.901 12 L HN 0.301 nan 8.230 nan 0.000 0.433 13 S N -1.086 114.498 115.700 -0.194 0.000 2.402 13 S HA -0.103 4.370 4.470 0.006 0.000 0.229 13 S C 1.865 176.435 174.600 -0.051 0.000 1.021 13 S CA 0.955 59.079 58.200 -0.126 0.000 0.974 13 S CB -0.602 62.536 63.200 -0.103 0.000 0.800 13 S HN 0.162 nan 8.310 nan 0.000 0.484 14 V N 1.647 121.553 119.914 -0.013 0.000 2.346 14 V HA -0.026 4.098 4.120 0.006 0.000 0.244 14 V C 2.553 178.648 176.094 0.002 0.000 1.037 14 V CA 1.048 63.389 62.300 0.068 0.000 1.029 14 V CB -0.776 31.152 31.823 0.176 0.000 0.663 14 V HN 0.352 nan 8.190 nan 0.000 0.454 15 L N -0.401 120.798 121.223 -0.041 0.000 2.043 15 L HA -0.201 4.143 4.340 0.006 0.000 0.212 15 L C 2.346 179.178 176.870 -0.062 0.000 1.075 15 L CA 1.960 56.763 54.840 -0.063 0.000 0.752 15 L CB -1.319 40.697 42.059 -0.071 0.000 0.891 15 L HN 0.341 nan 8.230 nan 0.000 0.432 16 L N -1.280 119.905 121.223 -0.064 0.000 2.056 16 L HA -0.171 4.172 4.340 0.006 0.000 0.207 16 L C 2.396 179.241 176.870 -0.042 0.000 1.078 16 L CA 1.468 56.273 54.840 -0.058 0.000 0.749 16 L CB -0.360 41.657 42.059 -0.071 0.000 0.901 16 L HN 0.147 nan 8.230 nan 0.000 0.433 17 L N -1.311 119.896 121.223 -0.026 0.000 2.027 17 L HA -0.227 4.117 4.340 0.006 0.000 0.206 17 L C 2.430 179.289 176.870 -0.019 0.000 1.074 17 L CA 1.469 56.312 54.840 0.004 0.000 0.745 17 L CB -0.352 41.744 42.059 0.062 0.000 0.898 17 L HN 0.313 nan 8.230 nan 0.000 0.433 18 L N -0.850 120.315 121.223 -0.097 0.000 2.156 18 L HA -0.089 4.254 4.340 0.006 0.000 0.208 18 L C 0.573 177.377 176.870 -0.111 0.000 1.095 18 L CA 0.269 54.985 54.840 -0.207 0.000 0.770 18 L CB -0.365 41.524 42.059 -0.282 0.000 0.914 18 L HN 0.289 nan 8.230 nan 0.000 0.439 19 N N 0.722 119.379 118.700 -0.072 0.000 2.458 19 N HA 0.086 4.830 4.740 0.006 0.000 0.270 19 N C 1.106 176.600 175.510 -0.026 0.000 1.102 19 N CA 0.689 53.711 53.050 -0.048 0.000 0.967 19 N CB 1.436 39.895 38.487 -0.046 0.000 1.078 19 N HN 0.137 nan 8.380 nan 0.000 0.471 20 E N 2.857 123.048 120.200 -0.016 0.000 2.021 20 E HA -0.019 4.334 4.350 0.006 0.000 0.200 20 E C 0.901 177.494 176.600 -0.011 0.000 1.015 20 E CA 1.508 57.905 56.400 -0.005 0.000 0.824 20 E CB -1.002 28.698 29.700 -0.001 0.000 0.762 20 E HN 1.003 nan 8.360 nan 0.000 0.454 27 V N -2.108 117.808 119.914 0.004 0.000 2.343 27 V HA -0.188 3.935 4.120 0.006 0.000 0.247 27 V C 1.970 178.090 176.094 0.044 0.000 1.051 27 V CA 2.243 64.555 62.300 0.020 0.000 1.036 27 V CB -0.296 31.535 31.823 0.012 0.000 0.654 27 V HN 0.537 nan 8.190 nan 0.000 0.451 28 E N 1.152 121.373 120.200 0.036 0.000 2.106 28 E HA -0.041 4.313 4.350 0.006 0.000 0.192 28 E C 2.495 179.127 176.600 0.053 0.000 0.984 28 E CA 1.858 58.283 56.400 0.041 0.000 0.806 28 E CB -0.700 29.016 29.700 0.028 0.000 0.750 28 E HN 0.839 nan 8.360 nan 0.000 0.458 29 E N 1.138 121.367 120.200 0.049 0.000 2.012 29 E HA -0.185 4.169 4.350 0.006 0.000 0.197 29 E C 2.034 178.702 176.600 0.113 0.000 1.007 29 E CA 1.641 58.079 56.400 0.063 0.000 0.816 29 E CB -1.172 28.555 29.700 0.045 0.000 0.762 29 E HN 0.251 nan 8.360 nan 0.000 0.451 30 L N 0.144 121.442 121.223 0.126 0.000 2.081 30 L HA -0.225 4.118 4.340 0.006 0.000 0.212 30 L C 2.883 179.955 176.870 0.336 0.000 1.080 30 L CA 2.029 57.023 54.840 0.257 0.000 0.754 30 L CB -0.453 41.672 42.059 0.109 0.000 0.893 30 L HN 0.457 nan 8.230 nan 0.000 0.433 31 E N -0.043 120.272 120.200 0.192 0.000 2.005 31 E HA -0.299 4.054 4.350 0.006 0.000 0.198 31 E C 2.553 179.210 176.600 0.095 0.000 1.010 31 E CA 1.927 58.413 56.400 0.143 0.000 0.825 31 E CB -0.230 29.525 29.700 0.091 0.000 0.769 31 E HN 0.448 nan 8.360 nan 0.000 0.456 32 R N 1.283 121.827 120.500 0.073 0.000 2.185 32 R HA -0.210 4.133 4.340 0.006 0.000 0.247 32 R C 1.360 177.674 176.300 0.024 0.000 1.159 32 R CA 2.349 58.474 56.100 0.042 0.000 0.988 32 R CB -1.372 28.951 30.300 0.039 0.000 0.871 32 R HN 0.302 nan 8.270 nan 0.000 0.458 33 D N -1.756 118.669 120.400 0.042 0.000 2.342 33 D HA 0.347 4.990 4.640 0.006 0.000 0.221 33 D C 0.705 176.881 176.300 -0.207 0.000 1.101 33 D CA 0.781 54.772 54.000 -0.015 0.000 0.837 33 D CB 0.632 41.486 40.800 0.089 0.000 0.938 33 D HN 0.651 nan 8.370 nan 0.000 0.508 34 G N 0.727 109.426 108.800 -0.168 0.000 2.638 34 G HA2 -0.207 3.757 3.960 0.006 0.000 0.269 34 G HA3 -0.207 3.757 3.960 0.006 0.000 0.269 34 G C -0.844 173.733 174.900 -0.537 0.000 1.141 34 G CA -0.875 44.041 45.100 -0.307 0.000 1.081 34 G HN 0.221 nan 8.290 nan 0.000 0.527 35 W N -0.425 120.892 121.300 0.029 0.000 2.900 35 W HA 0.643 5.305 4.660 0.004 0.000 0.336 35 W C 0.233 176.773 176.519 0.034 0.000 1.064 35 W CA -0.662 56.703 57.345 0.034 0.000 1.237 35 W CB 1.504 30.981 29.460 0.027 0.000 1.391 35 W HN 0.630 nan 8.180 nan 0.000 0.468 36 K N 2.538 123.114 120.400 0.293 0.000 2.312 36 K HA 0.651 4.975 4.320 0.006 0.000 0.287 36 K C -0.521 176.189 176.600 0.184 0.000 1.062 36 K CA -0.433 55.968 56.287 0.190 0.000 0.934 36 K CB 0.199 32.787 32.500 0.148 0.000 1.027 36 K HN 0.574 nan 8.250 nan 0.000 0.478 37 V N -1.456 118.537 119.914 0.132 0.000 2.715 37 V HA 0.829 4.952 4.120 0.006 0.000 0.310 37 V C -0.058 176.078 176.094 0.070 0.000 1.054 37 V CA -1.294 61.062 62.300 0.093 0.000 0.928 37 V CB 0.945 32.809 31.823 0.069 0.000 1.007 37 V HN 1.167 nan 8.190 nan 0.000 0.437 38 C N 4.926 124.261 119.300 0.058 0.000 2.811 38 C HA 0.823 5.286 4.460 0.006 0.000 0.352 38 C C -1.142 173.840 174.990 -0.013 0.000 1.098 38 C CA -0.224 58.827 59.018 0.054 0.000 1.295 38 C CB 0.250 28.064 27.740 0.124 0.000 1.758 38 C HN 1.044 nan 8.230 nan 0.000 0.488 39 L N 5.137 126.291 121.223 -0.115 0.000 2.350 39 L HA 0.996 5.339 4.340 0.006 0.000 0.260 39 L C 0.557 177.094 176.870 -0.556 0.000 1.015 39 L CA 0.023 54.674 54.840 -0.316 0.000 0.821 39 L CB 2.413 44.353 42.059 -0.199 0.000 1.370 39 L HN 1.041 nan 8.230 nan 0.000 0.416 40 G N -0.327 107.885 108.800 -0.980 0.000 2.342 40 G HA2 0.603 4.567 3.960 0.006 0.000 0.297 40 G HA3 0.603 4.567 3.960 0.006 0.000 0.297 40 G C -2.073 172.409 174.900 -0.697 0.000 1.313 40 G CA -0.034 44.533 45.100 -0.887 0.000 0.830 40 G HN 0.602 nan 8.290 nan 0.000 0.506 41 K N -1.394 118.892 120.400 -0.189 0.000 2.427 41 K HA 0.931 5.254 4.320 0.006 0.000 0.252 41 K C -1.239 175.468 176.600 0.178 0.000 0.931 41 K CA -0.411 55.885 56.287 0.014 0.000 0.793 41 K CB 2.100 34.588 32.500 -0.019 0.000 1.211 41 K HN 2.050 nan 8.250 nan 0.000 0.426 42 V N 1.576 121.600 119.914 0.183 0.000 2.532 42 V HA 0.794 4.918 4.120 0.006 0.000 0.294 42 V C -0.144 175.967 176.094 0.029 0.000 1.036 42 V CA -0.050 62.316 62.300 0.110 0.000 0.876 42 V CB 1.325 33.206 31.823 0.097 0.000 1.012 42 V HN 1.289 nan 8.190 nan 0.000 0.432 43 G N 3.894 112.695 108.800 0.001 0.000 2.384 43 G HA2 0.657 4.620 3.960 0.006 0.000 0.316 43 G HA3 0.657 4.620 3.960 0.006 0.000 0.316 43 G C -0.616 174.258 174.900 -0.043 0.000 1.160 43 G CA -0.000 45.084 45.100 -0.026 0.000 0.936 43 G HN 1.103 nan 8.290 nan 0.000 0.455 44 S N 1.402 117.064 115.700 -0.062 0.000 2.587 44 S HA 0.448 4.921 4.470 0.006 0.000 0.269 44 S C 0.532 175.081 174.600 -0.086 0.000 1.154 44 S CA -0.498 57.653 58.200 -0.082 0.000 0.824 44 S CB 1.257 64.385 63.200 -0.120 0.000 1.118 44 S HN 0.829 nan 8.310 nan 0.000 0.462 45 M N 0.455 120.004 119.600 -0.086 0.000 2.333 45 M HA 0.546 5.030 4.480 0.006 0.000 0.257 45 M C -0.866 175.379 176.300 -0.092 0.000 1.078 45 M CA -0.142 55.113 55.300 -0.075 0.000 1.005 45 M CB 0.073 32.643 32.600 -0.050 0.000 1.444 45 M HN 0.189 nan 8.290 nan 0.000 0.496 46 D N 2.043 122.349 120.400 -0.158 0.000 2.303 46 D HA 0.434 5.077 4.640 0.006 0.000 0.236 46 D C 0.771 176.904 176.300 -0.278 0.000 1.068 46 D CA -0.024 53.824 54.000 -0.253 0.000 0.830 46 D CB 2.132 42.603 40.800 -0.547 0.000 1.109 46 D HN 0.257 nan 8.370 nan 0.000 0.496 47 A N 2.837 125.563 122.820 -0.156 0.000 1.972 47 A HA -0.235 4.089 4.320 0.006 0.000 0.219 47 A C 1.639 179.147 177.584 -0.126 0.000 1.169 47 A CA 1.607 53.569 52.037 -0.126 0.000 0.635 47 A CB -0.853 18.103 19.000 -0.073 0.000 0.810 47 A HN 0.790 nan 8.150 nan 0.000 0.446 48 H N -1.218 117.816 119.070 -0.059 0.000 2.457 48 H HA 0.105 4.664 4.556 0.005 0.000 0.294 48 H C 1.668 176.965 175.328 -0.051 0.000 1.064 48 H CA 1.576 57.597 56.048 -0.046 0.000 1.330 48 H CB -0.187 29.562 29.762 -0.020 0.000 1.395 48 H HN 0.415 nan 8.280 nan 0.000 0.541 49 K N 0.504 120.607 120.400 -0.494 0.000 2.228 49 K HA 0.012 4.335 4.320 0.006 0.000 0.202 49 K C 1.928 178.419 176.600 -0.183 0.000 1.051 49 K CA 0.865 56.982 56.287 -0.283 0.000 0.960 49 K CB 0.307 32.609 32.500 -0.330 0.000 0.743 49 K HN 0.187 nan 8.250 nan 0.000 0.458 50 V N 1.514 121.309 119.914 -0.198 0.000 2.358 50 V HA -0.213 3.910 4.120 0.006 0.000 0.246 50 V C 2.062 178.010 176.094 -0.243 0.000 1.047 50 V CA 1.525 63.705 62.300 -0.200 0.000 1.035 50 V CB -0.378 31.337 31.823 -0.181 0.000 0.658 50 V HN 0.226 nan 8.190 nan 0.000 0.452 51 I N 0.834 121.290 120.570 -0.190 0.000 2.252 51 I HA -0.158 4.015 4.170 0.006 0.000 0.245 51 I C 2.661 178.699 176.117 -0.131 0.000 1.102 51 I CA 1.460 62.653 61.300 -0.180 0.000 1.385 51 I CB -0.643 37.278 38.000 -0.131 0.000 1.064 51 I HN 0.235 nan 8.210 nan 0.000 0.414 52 A N 0.778 123.555 122.820 -0.072 0.000 1.930 52 A HA -0.083 4.240 4.320 0.006 0.000 0.217 52 A C 2.522 180.068 177.584 -0.064 0.000 1.175 52 A CA 1.728 53.748 52.037 -0.029 0.000 0.627 52 A CB -0.789 18.226 19.000 0.024 0.000 0.815 52 A HN 0.414 nan 8.150 nan 0.000 0.443 53 A N -0.329 122.421 122.820 -0.117 0.000 1.969 53 A HA 0.027 4.350 4.320 0.006 0.000 0.218 53 A C 2.061 179.506 177.584 -0.231 0.000 1.169 53 A CA 1.335 53.309 52.037 -0.105 0.000 0.635 53 A CB -0.489 18.469 19.000 -0.070 0.000 0.810 53 A HN 0.488 nan 8.150 nan 0.000 0.445 54 I N -0.865 119.414 120.570 -0.485 0.000 2.353 54 I HA -0.185 3.989 4.170 0.006 0.000 0.248 54 I C 2.508 178.512 176.117 -0.189 0.000 1.119 54 I CA 1.486 62.413 61.300 -0.621 0.000 1.417 54 I CB -0.197 37.389 38.000 -0.689 0.000 1.078 54 I HN 0.507 nan 8.210 nan 0.000 0.421 55 E N 0.682 120.813 120.200 -0.115 0.000 2.047 55 E HA -0.202 4.151 4.350 0.006 0.000 0.191 55 E C 2.056 178.665 176.600 0.015 0.000 0.987 55 E CA 1.849 58.235 56.400 -0.022 0.000 0.799 55 E CB 0.086 29.790 29.700 0.006 0.000 0.752 55 E HN 0.350 nan 8.360 nan 0.000 0.449 56 T N 0.590 115.153 114.554 0.016 0.000 2.708 56 T HA -0.149 4.204 4.350 0.006 0.000 0.266 56 T C 1.855 176.598 174.700 0.073 0.000 1.037 56 T CA 1.477 63.603 62.100 0.044 0.000 1.146 56 T CB -0.330 68.563 68.868 0.042 0.000 0.865 56 T HN 0.342 nan 8.240 nan 0.000 0.435 57 A N 1.079 123.968 122.820 0.116 0.000 1.969 57 A HA -0.040 4.284 4.320 0.006 0.000 0.218 57 A C 2.549 180.220 177.584 0.145 0.000 1.169 57 A CA 1.710 53.851 52.037 0.173 0.000 0.635 57 A CB -0.606 18.611 19.000 0.362 0.000 0.810 57 A HN 0.443 nan 8.150 nan 0.000 0.445 58 S N -0.559 115.216 115.700 0.125 0.000 2.436 58 S HA -0.038 4.436 4.470 0.006 0.000 0.228 58 S C 1.830 176.475 174.600 0.075 0.000 1.014 58 S CA 1.228 59.488 58.200 0.101 0.000 0.950 58 S CB -0.050 63.197 63.200 0.079 0.000 0.784 58 S HN 0.618 nan 8.310 nan 0.000 0.504 59 K N 0.911 121.350 120.400 0.065 0.000 2.211 59 K HA 0.134 4.458 4.320 0.006 0.000 0.201 59 K C 2.011 178.642 176.600 0.052 0.000 1.052 59 K CA 0.623 56.942 56.287 0.054 0.000 0.973 59 K CB 0.069 32.598 32.500 0.048 0.000 0.766 59 K HN 0.151 nan 8.250 nan 0.000 0.466 60 K N 0.824 121.257 120.400 0.055 0.000 2.044 60 K HA -0.011 4.313 4.320 0.006 0.000 0.204 60 K C 0.851 177.480 176.600 0.048 0.000 1.049 60 K CA 0.939 57.255 56.287 0.049 0.000 0.945 60 K CB 0.149 32.678 32.500 0.048 0.000 0.724 60 K HN 0.013 nan 8.250 nan 0.000 0.440 61 S N 1.184 116.918 115.700 0.057 0.000 2.701 61 S HA 0.169 4.642 4.470 0.006 0.000 0.317 61 S C 0.560 175.196 174.600 0.060 0.000 1.149 61 S CA -0.677 57.556 58.200 0.055 0.000 1.052 61 S CB 0.428 63.663 63.200 0.057 0.000 1.257 61 S HN 0.294 nan 8.310 nan 0.000 0.532 62 G N 2.978 111.810 108.800 0.052 0.000 2.529 62 G HA2 0.138 4.101 3.960 0.006 0.000 0.285 62 G HA3 0.138 4.101 3.960 0.006 0.000 0.285 62 G C 0.641 175.578 174.900 0.061 0.000 0.632 62 G CA -0.261 44.870 45.100 0.052 0.000 2.116 62 G HN 0.681 nan 8.290 nan 0.000 0.538 63 V N 2.694 122.649 119.914 0.070 0.000 2.426 63 V HA 0.133 4.256 4.120 0.006 0.000 0.242 63 V C 1.390 177.527 176.094 0.072 0.000 1.036 63 V CA 1.441 63.789 62.300 0.081 0.000 1.044 63 V CB -0.372 31.508 31.823 0.094 0.000 0.688 63 V HN 0.735 nan 8.190 nan 0.000 0.462 64 I N -1.724 118.883 120.570 0.062 0.000 2.750 64 I HA 0.639 4.813 4.170 0.006 0.000 0.308 64 I C -0.459 175.685 176.117 0.045 0.000 1.016 64 I CA -1.086 60.244 61.300 0.050 0.000 1.098 64 I CB 1.313 39.339 38.000 0.044 0.000 1.279 64 I HN -0.060 nan 8.210 nan 0.000 0.454 65 Q N 2.613 122.437 119.800 0.039 0.000 2.274 65 Q HA 0.121 4.465 4.340 0.006 0.000 0.280 65 Q C 0.982 177.008 176.000 0.042 0.000 1.047 65 Q CA 0.338 56.163 55.803 0.038 0.000 0.907 65 Q CB 1.052 29.810 28.738 0.034 0.000 1.171 65 Q HN 0.753 nan 8.270 nan 0.000 0.381 66 S N 1.911 117.635 115.700 0.041 0.000 2.481 66 S HA 0.012 4.485 4.470 0.006 0.000 0.231 66 S C 0.433 175.059 174.600 0.044 0.000 0.996 66 S CA 0.885 59.110 58.200 0.042 0.000 0.942 66 S CB 0.088 63.310 63.200 0.037 0.000 0.768 66 S HN 0.668 nan 8.310 nan 0.000 0.520 67 E N -0.360 119.865 120.200 0.042 0.000 2.227 67 E HA 0.605 4.958 4.350 0.006 0.000 0.268 67 E C 0.295 176.927 176.600 0.054 0.000 0.907 67 E CA -0.540 55.886 56.400 0.044 0.000 0.786 67 E CB 0.740 30.460 29.700 0.033 0.000 1.191 67 E HN 1.039 nan 8.360 nan 0.000 0.411 68 G N -0.712 108.128 108.800 0.066 0.000 2.756 68 G HA2 -0.105 3.858 3.960 0.006 0.000 0.678 68 G HA3 -0.105 3.858 3.960 0.006 0.000 0.678 68 G C 0.112 175.109 174.900 0.161 0.000 1.349 68 G CA 0.308 45.462 45.100 0.091 0.000 0.847 68 G HN 1.585 nan 8.290 nan 0.000 0.548 69 Y N 0.522 120.824 120.300 0.004 0.000 2.559 69 Y HA 0.238 4.791 4.550 0.005 0.000 0.279 69 Y C 2.851 178.769 175.900 0.029 0.000 1.117 69 Y CA 1.584 59.690 58.100 0.010 0.000 1.263 69 Y CB -0.290 38.163 38.460 -0.013 0.000 1.230 69 Y HN 0.751 nan 8.280 nan 0.000 0.528 70 R N 0.954 121.419 120.500 -0.059 0.000 2.133 70 R HA -0.286 4.057 4.340 0.006 0.000 0.245 70 R C 2.112 178.334 176.300 -0.131 0.000 1.137 70 R CA 3.032 59.049 56.100 -0.138 0.000 0.947 70 R CB -0.456 29.813 30.300 -0.051 0.000 0.865 70 R HN 0.473 nan 8.270 nan 0.000 0.437 71 E N -0.310 119.854 120.200 -0.061 0.000 2.112 71 E HA -0.035 4.318 4.350 0.006 0.000 0.190 71 E C 1.885 178.468 176.600 -0.028 0.000 0.979 71 E CA 1.156 57.535 56.400 -0.035 0.000 0.814 71 E CB -0.602 29.099 29.700 0.001 0.000 0.762 71 E HN 0.575 nan 8.360 nan 0.000 0.460 72 S N -0.333 115.357 115.700 -0.016 0.000 2.469 72 S HA -0.131 4.342 4.470 0.006 0.000 0.238 72 S C 1.834 176.428 174.600 -0.010 0.000 0.998 72 S CA 0.754 58.968 58.200 0.023 0.000 0.957 72 S CB -0.366 62.898 63.200 0.107 0.000 0.764 72 S HN 0.698 nan 8.310 nan 0.000 0.514 73 H N 0.813 119.730 119.070 -0.256 0.000 2.415 73 H HA 0.177 4.736 4.556 0.005 0.000 0.297 73 H C 2.233 177.579 175.328 0.030 0.000 1.048 73 H CA 1.177 57.101 56.048 -0.207 0.000 1.365 73 H CB -0.040 29.411 29.762 -0.519 0.000 1.421 73 H HN 0.423 nan 8.280 nan 0.000 0.533 74 A N 0.828 123.632 122.820 -0.027 0.000 1.929 74 A HA -0.071 4.253 4.320 0.006 0.000 0.216 74 A C 2.377 179.929 177.584 -0.053 0.000 1.176 74 A CA 0.894 52.871 52.037 -0.100 0.000 0.628 74 A CB -0.527 18.380 19.000 -0.156 0.000 0.816 74 A HN 0.378 nan 8.150 nan 0.000 0.444 75 L N -2.031 119.179 121.223 -0.022 0.000 2.095 75 L HA -0.001 4.343 4.340 0.006 0.000 0.204 75 L C 2.277 179.130 176.870 -0.028 0.000 1.080 75 L CA 1.836 56.668 54.840 -0.013 0.000 0.759 75 L CB -0.674 41.388 42.059 0.005 0.000 0.914 75 L HN 0.502 nan 8.230 nan 0.000 0.439 76 Y N -0.567 119.647 120.300 -0.143 0.000 2.145 76 Y HA -0.305 4.248 4.550 0.005 0.000 0.286 76 Y C 2.696 178.448 175.900 -0.247 0.000 1.145 76 Y CA 2.193 60.168 58.100 -0.208 0.000 1.148 76 Y CB -0.271 38.028 38.460 -0.269 0.000 0.981 76 Y HN 0.320 nan 8.280 nan 0.000 0.507 77 H N -0.768 118.249 119.070 -0.087 0.000 2.423 77 H HA -0.067 4.493 4.556 0.006 0.000 0.297 77 H C 2.273 177.524 175.328 -0.128 0.000 1.075 77 H CA 1.101 57.071 56.048 -0.130 0.000 1.342 77 H CB -0.359 29.290 29.762 -0.189 0.000 1.395 77 H HN 0.530 nan 8.280 nan 0.000 0.530 78 A N 0.570 123.380 122.820 -0.017 0.000 1.873 78 A HA -0.129 4.195 4.320 0.006 0.000 0.215 78 A C 2.597 180.134 177.584 -0.078 0.000 1.186 78 A CA 1.875 53.897 52.037 -0.026 0.000 0.616 78 A CB -0.772 18.222 19.000 -0.009 0.000 0.823 78 A HN 0.340 nan 8.150 nan 0.000 0.442 79 T N -0.427 114.034 114.554 -0.154 0.000 2.746 79 T HA -0.159 4.194 4.350 0.006 0.000 0.267 79 T C 1.903 176.461 174.700 -0.236 0.000 1.039 79 T CA 1.860 63.834 62.100 -0.210 0.000 1.142 79 T CB -0.269 68.431 68.868 -0.279 0.000 0.866 79 T HN 0.320 nan 8.240 nan 0.000 0.444 80 M N 1.276 120.688 119.600 -0.312 0.000 2.159 80 M HA -0.029 4.455 4.480 0.006 0.000 0.263 80 M C 2.074 178.337 176.300 -0.062 0.000 1.063 80 M CA 1.351 56.483 55.300 -0.281 0.000 1.110 80 M CB -0.391 31.997 32.600 -0.353 0.000 1.374 80 M HN 0.122 nan 8.290 nan 0.000 0.411 81 E N -0.754 119.457 120.200 0.018 0.000 2.072 81 E HA -0.100 4.253 4.350 0.006 0.000 0.190 81 E C 1.989 178.640 176.600 0.084 0.000 0.982 81 E CA 1.348 57.824 56.400 0.126 0.000 0.803 81 E CB -0.313 29.431 29.700 0.074 0.000 0.755 81 E HN 0.576 nan 8.360 nan 0.000 0.453 82 A N 1.179 123.990 122.820 -0.015 0.000 1.968 82 A HA -0.068 4.255 4.320 0.006 0.000 0.217 82 A C 2.238 179.781 177.584 -0.068 0.000 1.169 82 A CA 0.640 52.642 52.037 -0.058 0.000 0.638 82 A CB -0.539 18.401 19.000 -0.100 0.000 0.812 82 A HN 0.129 nan 8.150 nan 0.000 0.446 83 L N -1.409 119.753 121.223 -0.100 0.000 2.265 83 L HA -0.184 4.160 4.340 0.006 0.000 0.215 83 L C 2.331 179.135 176.870 -0.110 0.000 1.117 83 L CA 1.107 55.867 54.840 -0.134 0.000 0.782 83 L CB -0.505 41.432 42.059 -0.203 0.000 0.914 83 L HN 0.514 nan 8.230 nan 0.000 0.441 84 H N -0.984 118.056 119.070 -0.051 0.000 2.353 84 H HA -0.118 4.441 4.556 0.006 0.000 0.300 84 H C 2.228 177.556 175.328 0.000 0.000 1.090 84 H CA 1.400 57.437 56.048 -0.019 0.000 1.327 84 H CB -0.067 29.691 29.762 -0.008 0.000 1.383 84 H HN 0.331 nan 8.280 nan 0.000 0.508 85 G N -0.487 108.386 108.800 0.121 0.000 2.422 85 G HA2 -0.175 3.789 3.960 0.006 0.000 0.218 85 G HA3 -0.175 3.789 3.960 0.006 0.000 0.218 85 G C 1.677 176.628 174.900 0.085 0.000 1.140 85 G CA 0.958 46.120 45.100 0.103 0.000 0.775 85 G HN 0.255 nan 8.290 nan 0.000 0.545 86 V N 1.492 121.422 119.914 0.028 0.000 2.379 86 V HA -0.117 4.006 4.120 0.006 0.000 0.245 86 V C 3.197 179.297 176.094 0.010 0.000 1.044 86 V CA 2.362 64.668 62.300 0.010 0.000 1.036 86 V CB -0.530 31.268 31.823 -0.042 0.000 0.664 86 V HN 0.622 nan 8.190 nan 0.000 0.453 87 T N -2.409 112.143 114.554 -0.003 0.000 2.901 87 T HA 0.018 4.371 4.350 0.006 0.000 0.252 87 T C 0.916 175.635 174.700 0.032 0.000 1.035 87 T CA 0.172 62.266 62.100 -0.010 0.000 1.142 87 T CB -0.138 68.695 68.868 -0.058 0.000 0.869 87 T HN 0.377 nan 8.240 nan 0.000 0.442 88 R N 1.504 122.044 120.500 0.066 0.000 3.076 88 R HA -0.047 4.297 4.340 0.006 0.000 0.261 88 R C 0.894 177.242 176.300 0.080 0.000 0.930 88 R CA 0.119 56.275 56.100 0.092 0.000 0.649 88 R CB -1.897 28.458 30.300 0.091 0.000 1.350 88 R HN 0.934 nan 8.270 nan 0.000 0.453 89 G N -0.423 108.438 108.800 0.101 0.000 2.793 89 G HA2 -0.199 3.765 3.960 0.006 0.000 0.197 89 G HA3 -0.199 3.765 3.960 0.006 0.000 0.197 89 G C -0.819 174.117 174.900 0.060 0.000 2.112 89 G CA -0.199 44.950 45.100 0.082 0.000 1.556 89 G HN 0.242 nan 8.290 nan 0.000 0.534 90 E N 0.880 121.095 120.200 0.026 0.000 2.129 90 E HA 0.473 4.826 4.350 0.006 0.000 0.268 90 E C -0.310 176.270 176.600 -0.034 0.000 0.900 90 E CA -0.654 55.747 56.400 0.001 0.000 0.755 90 E CB 1.554 31.257 29.700 0.005 0.000 1.117 90 E HN 0.444 nan 8.360 nan 0.000 0.410 91 M N 4.926 124.482 119.600 -0.073 0.000 3.709 91 M HA 0.162 4.645 4.480 0.006 0.000 0.197 91 M C -1.252 175.004 176.300 -0.073 0.000 1.511 91 M CA 0.352 55.583 55.300 -0.116 0.000 1.688 91 M CB -0.526 31.959 32.600 -0.191 0.000 1.109 91 M HN 0.302 nan 8.290 nan 0.000 0.561 92 L N 1.047 122.239 121.223 -0.051 0.000 2.434 92 L HA 0.472 4.815 4.340 0.006 0.000 0.260 92 L C -0.304 176.543 176.870 -0.038 0.000 0.983 92 L CA -0.709 54.110 54.840 -0.035 0.000 0.820 92 L CB 2.235 44.282 42.059 -0.019 0.000 1.361 92 L HN 0.437 nan 8.230 nan 0.000 0.410 93 L N 0.709 121.910 121.223 -0.038 0.000 3.260 93 L HA 0.371 4.715 4.340 0.006 0.000 0.171 93 L C 2.144 178.993 176.870 -0.034 0.000 1.315 93 L CA 0.720 55.533 54.840 -0.045 0.000 0.886 93 L CB -0.725 41.297 42.059 -0.062 0.000 1.431 93 L HN 0.797 nan 8.230 nan 0.000 0.583 94 G N 0.499 109.280 108.800 -0.031 0.000 2.440 94 G HA2 -0.279 3.684 3.960 0.006 0.000 0.218 94 G HA3 -0.279 3.684 3.960 0.006 0.000 0.218 94 G C 1.651 176.545 174.900 -0.011 0.000 1.154 94 G CA 1.301 46.389 45.100 -0.021 0.000 0.767 94 G HN 0.467 nan 8.290 nan 0.000 0.552 95 S N -0.255 115.441 115.700 -0.006 0.000 2.555 95 S HA 0.217 4.690 4.470 0.006 0.000 0.230 95 S C 1.606 176.203 174.600 -0.004 0.000 0.978 95 S CA 0.322 58.520 58.200 -0.002 0.000 0.934 95 S CB -0.034 63.167 63.200 0.003 0.000 0.766 95 S HN 0.255 nan 8.310 nan 0.000 0.533 96 L N 0.777 121.994 121.223 -0.009 0.000 3.014 96 L HA 0.453 4.797 4.340 0.006 0.000 0.263 96 L C 0.091 176.955 176.870 -0.011 0.000 1.207 96 L CA -0.374 54.461 54.840 -0.008 0.000 1.017 96 L CB 0.208 42.262 42.059 -0.009 0.000 1.360 96 L HN 0.226 nan 8.230 nan 0.000 0.560 97 L N 1.750 122.965 121.223 -0.013 0.000 3.597 97 L HA -0.246 4.097 4.340 0.006 0.000 0.440 97 L C 0.295 177.151 176.870 -0.023 0.000 1.277 97 L CA 1.036 55.867 54.840 -0.015 0.000 0.852 97 L CB -0.907 41.146 42.059 -0.010 0.000 1.708 97 L HN 0.617 nan 8.230 nan 0.000 0.885 98 R N -1.799 118.682 120.500 -0.031 0.000 2.774 98 R HA 0.901 5.244 4.340 0.006 0.000 0.272 98 R C -0.693 175.576 176.300 -0.052 0.000 1.000 98 R CA -0.366 55.706 56.100 -0.045 0.000 0.906 98 R CB 2.108 32.377 30.300 -0.052 0.000 1.227 98 R HN 0.071 nan 8.270 nan 0.000 0.468 99 T N 0.449 114.965 114.554 -0.064 0.000 2.903 99 T HA 0.545 4.899 4.350 0.006 0.000 0.299 99 T C -1.142 173.510 174.700 -0.079 0.000 1.093 99 T CA -0.578 61.482 62.100 -0.066 0.000 1.002 99 T CB 1.737 70.571 68.868 -0.056 0.000 1.127 99 T HN 0.621 nan 8.240 nan 0.000 0.488 100 V N 0.834 120.701 119.914 -0.079 0.000 2.715 100 V HA 1.012 5.135 4.120 0.006 0.000 0.310 100 V C 0.227 176.277 176.094 -0.075 0.000 1.054 100 V CA -0.755 61.494 62.300 -0.085 0.000 0.928 100 V CB 1.659 33.431 31.823 -0.085 0.000 1.007 100 V HN 1.121 nan 8.190 nan 0.000 0.437 101 G N 3.819 112.569 108.800 -0.084 0.000 2.938 101 G HA2 0.648 4.611 3.960 0.006 0.000 0.308 101 G HA3 0.648 4.611 3.960 0.006 0.000 0.308 101 G C -1.090 173.761 174.900 -0.083 0.000 1.422 101 G CA -0.477 44.581 45.100 -0.071 0.000 1.071 101 G HN 0.720 nan 8.290 nan 0.000 0.530 102 L N 1.728 122.928 121.223 -0.038 0.000 2.346 102 L HA 0.605 4.948 4.340 0.006 0.000 0.276 102 L C 0.420 177.324 176.870 0.057 0.000 1.006 102 L CA -0.966 53.866 54.840 -0.012 0.000 0.817 102 L CB 2.607 44.674 42.059 0.013 0.000 1.272 102 L HN 0.337 nan 8.230 nan 0.000 0.421 103 R N 1.946 122.478 120.500 0.053 0.000 2.486 103 R HA 0.663 5.006 4.340 0.006 0.000 0.286 103 R C -1.208 175.174 176.300 0.136 0.000 0.999 103 R CA -0.450 55.678 56.100 0.048 0.000 0.993 103 R CB 1.516 31.848 30.300 0.053 0.000 1.084 103 R HN 0.468 nan 8.270 nan 0.000 0.487 104 F N -0.678 119.275 119.950 0.005 0.000 2.599 104 F HA 0.833 5.363 4.527 0.005 0.000 0.311 104 F C -1.314 174.480 175.800 -0.009 0.000 1.076 104 F CA -1.263 56.729 58.000 -0.012 0.000 0.937 104 F CB 1.726 40.705 39.000 -0.034 0.000 1.282 104 F HN 0.483 nan 8.300 nan 0.000 0.460 105 A N 2.159 125.081 122.820 0.170 0.000 2.374 105 A HA 0.790 5.114 4.320 0.006 0.000 0.305 105 A C -1.825 175.840 177.584 0.135 0.000 1.053 105 A CA -0.851 51.235 52.037 0.082 0.000 0.726 105 A CB 1.607 20.609 19.000 0.005 0.000 1.229 105 A HN 0.846 nan 8.150 nan 0.000 0.431 106 V N 2.730 122.725 119.914 0.134 0.000 2.409 106 V HA 0.555 4.679 4.120 0.006 0.000 0.291 106 V C -0.843 175.301 176.094 0.083 0.000 1.020 106 V CA -0.370 61.998 62.300 0.114 0.000 0.848 106 V CB 1.243 33.152 31.823 0.143 0.000 0.990 106 V HN 0.771 nan 8.190 nan 0.000 0.430 107 L N 5.567 126.832 121.223 0.070 0.000 2.372 107 L HA 0.623 4.967 4.340 0.006 0.000 0.273 107 L C -0.261 176.727 176.870 0.197 0.000 0.989 107 L CA -0.144 54.741 54.840 0.075 0.000 0.841 107 L CB 1.367 43.365 42.059 -0.101 0.000 1.225 107 L HN 0.672 nan 8.230 nan 0.000 0.414 108 R N 3.456 124.133 120.500 0.295 0.000 2.460 108 R HA 0.879 5.222 4.340 0.006 0.000 0.303 108 R C -0.446 176.143 176.300 0.481 0.000 0.968 108 R CA 0.026 56.327 56.100 0.335 0.000 0.889 108 R CB 1.588 32.013 30.300 0.209 0.000 1.123 108 R HN 0.827 nan 8.270 nan 0.000 0.455 109 G N 1.807 110.867 108.800 0.433 0.000 2.333 109 G HA2 -0.031 3.932 3.960 0.006 0.000 0.288 109 G HA3 -0.031 3.932 3.960 0.006 0.000 0.288 109 G C -1.904 173.113 174.900 0.195 0.000 1.286 109 G CA -0.827 44.352 45.100 0.133 0.000 0.865 109 G HN 0.513 nan 8.290 nan 0.000 0.506 110 N N 1.306 119.959 118.700 -0.077 0.000 2.546 110 N HA 0.520 5.263 4.740 0.006 0.000 0.238 110 N C -1.338 174.198 175.510 0.042 0.000 0.984 110 N CA -2.218 50.884 53.050 0.087 0.000 0.935 110 N CB 2.131 40.654 38.487 0.060 0.000 1.122 110 N HN 0.179 nan 8.380 nan 0.000 0.510 111 P HA 0.041 nan 4.420 nan 0.000 0.245 111 P C -0.474 176.648 177.300 -0.297 0.000 1.206 111 P CA 0.442 63.503 63.100 -0.064 0.000 0.781 111 P CB 0.138 31.688 31.700 -0.250 0.000 0.994 112 Y N 0.468 120.712 120.300 -0.094 0.000 2.320 112 Y HA 0.176 4.729 4.550 0.005 0.000 0.324 112 Y C 2.098 177.973 175.900 -0.042 0.000 1.190 112 Y CA -0.415 57.628 58.100 -0.096 0.000 1.215 112 Y CB 0.852 39.233 38.460 -0.133 0.000 1.221 112 Y HN -0.195 nan 8.280 nan 0.000 0.486 113 E N 0.488 120.764 120.200 0.127 0.000 2.077 113 E HA -0.145 4.208 4.350 0.006 0.000 0.193 113 E C 0.429 177.066 176.600 0.062 0.000 0.989 113 E CA 1.064 57.503 56.400 0.066 0.000 0.800 113 E CB 0.027 29.758 29.700 0.051 0.000 0.746 113 E HN 0.352 nan 8.360 nan 0.000 0.452 114 S N 0.304 116.051 115.700 0.078 0.000 2.513 114 S HA 0.042 4.515 4.470 0.006 0.000 0.276 114 S C 0.412 175.050 174.600 0.065 0.000 1.254 114 S CA -0.348 57.884 58.200 0.053 0.000 1.053 114 S CB 0.986 64.208 63.200 0.037 0.000 0.958 114 S HN 0.070 nan 8.310 nan 0.000 0.491 115 E N 3.096 123.322 120.200 0.044 0.000 2.512 115 E HA 0.102 4.455 4.350 0.006 0.000 0.195 115 E C 1.417 178.047 176.600 0.050 0.000 1.083 115 E CA 0.277 56.704 56.400 0.045 0.000 0.873 115 E CB 0.049 29.762 29.700 0.021 0.000 0.897 115 E HN 0.710 nan 8.360 nan 0.000 0.514 116 A N 0.657 123.505 122.820 0.046 0.000 2.147 116 A HA -0.034 4.289 4.320 0.006 0.000 0.211 116 A C 1.724 179.341 177.584 0.056 0.000 1.160 116 A CA 0.258 52.318 52.037 0.038 0.000 0.781 116 A CB 0.187 19.199 19.000 0.019 0.000 0.842 116 A HN 0.046 nan 8.150 nan 0.000 0.475 117 E N -0.025 120.224 120.200 0.081 0.000 2.268 117 E HA 0.118 4.472 4.350 0.006 0.000 0.195 117 E C 1.368 178.136 176.600 0.280 0.000 0.995 117 E CA 0.718 57.199 56.400 0.136 0.000 0.836 117 E CB -0.418 29.313 29.700 0.053 0.000 0.763 117 E HN 0.679 nan 8.360 nan 0.000 0.491 118 G N 1.626 110.557 108.800 0.219 0.000 2.698 118 G HA2 -0.246 3.717 3.960 0.006 0.000 0.233 118 G HA3 -0.246 3.717 3.960 0.006 0.000 0.233 118 G C -0.327 174.781 174.900 0.348 0.000 1.352 118 G CA -0.050 45.174 45.100 0.207 0.000 0.879 118 G HN 0.177 nan 8.290 nan 0.000 0.567 119 D N -0.724 119.827 120.400 0.252 0.000 0.000 119 D HA 0.636 5.279 4.640 0.006 0.000 0.000 119 D C 0.892 177.445 176.300 0.422 0.000 0.000 119 D CA 1.984 56.168 54.000 0.306 0.000 0.000 119 D CB 0.316 41.214 40.800 0.162 0.000 0.000 119 D HN 1.236 nan 8.370 nan 0.000 0.000 120 W N -0.592 nan 121.300 nan 0.000 0.000 120 W HA 0.547 5.209 4.660 0.005 0.000 0.000 120 W C -1.958 174.666 176.519 0.176 0.000 0.000 120 W CA -0.814 56.653 57.345 0.204 0.000 0.000 120 W CB 0.481 30.099 29.460 0.264 0.000 0.000 120 W HN 0.268 nan 8.180 nan 0.000 0.000 121 I N 2.098 122.877 120.570 0.348 0.000 2.647 121 I HA 0.817 4.991 4.170 0.006 0.000 0.295 121 I C -0.655 175.580 176.117 0.197 0.000 1.078 121 I CA -1.218 60.217 61.300 0.225 0.000 1.048 121 I CB 1.986 40.056 38.000 0.117 0.000 1.239 121 I HN 1.019 nan 8.210 nan 0.000 0.421 122 A N 6.941 129.844 122.820 0.139 0.000 2.335 122 A HA 0.710 5.033 4.320 0.006 0.000 0.304 122 A C -1.450 176.161 177.584 0.044 0.000 1.118 122 A CA -0.462 51.625 52.037 0.082 0.000 0.757 122 A CB 1.346 20.372 19.000 0.044 0.000 1.188 122 A HN 0.398 nan 8.150 nan 0.000 0.460 123 V N 2.714 122.641 119.914 0.023 0.000 2.347 123 V HA 0.461 4.584 4.120 0.006 0.000 0.280 123 V C 0.216 176.291 176.094 -0.032 0.000 1.021 123 V CA -0.190 62.113 62.300 0.005 0.000 0.847 123 V CB 1.214 33.021 31.823 -0.027 0.000 0.990 123 V HN 0.870 nan 8.190 nan 0.000 0.444 124 S N 6.007 121.695 115.700 -0.020 0.000 2.501 124 S HA 0.801 5.275 4.470 0.006 0.000 0.301 124 S C -0.589 173.979 174.600 -0.053 0.000 1.096 124 S CA -0.556 57.587 58.200 -0.095 0.000 1.063 124 S CB 1.436 64.593 63.200 -0.071 0.000 1.042 124 S HN 0.520 nan 8.310 nan 0.000 0.494 125 L N 3.319 124.438 121.223 -0.173 0.000 2.409 125 L HA 0.562 4.905 4.340 0.006 0.000 0.272 125 L C -1.422 175.435 176.870 -0.022 0.000 0.980 125 L CA -0.722 54.083 54.840 -0.060 0.000 0.826 125 L CB 1.477 43.483 42.059 -0.088 0.000 1.268 125 L HN 0.708 nan 8.230 nan 0.000 0.407 126 Y N 2.563 122.861 120.300 -0.004 0.000 2.457 126 Y HA 0.854 5.407 4.550 0.005 0.000 0.343 126 Y C -0.075 175.869 175.900 0.073 0.000 0.994 126 Y CA -0.146 58.011 58.100 0.095 0.000 1.031 126 Y CB 2.257 40.830 38.460 0.189 0.000 1.246 126 Y HN 0.620 nan 8.280 nan 0.000 0.449 127 G N 1.910 110.234 108.800 -0.793 0.000 2.552 127 G HA2 0.406 4.369 3.960 0.006 0.000 0.137 127 G HA3 0.406 4.369 3.960 0.006 0.000 0.137 127 G C -1.225 173.385 174.900 -0.485 0.000 1.135 127 G CA -0.199 44.502 45.100 -0.665 0.000 1.047 127 G HN 0.981 nan 8.290 nan 0.000 0.501 128 T N -1.503 112.895 114.554 -0.259 0.000 2.893 128 T HA 0.761 5.114 4.350 0.006 0.000 0.291 128 T C -0.887 173.720 174.700 -0.154 0.000 1.028 128 T CA -0.526 61.465 62.100 -0.180 0.000 0.995 128 T CB 2.297 71.082 68.868 -0.139 0.000 1.051 128 T HN 1.029 nan 8.240 nan 0.000 0.470 129 I N 1.114 121.573 120.570 -0.186 0.000 2.533 129 I HA 0.733 4.906 4.170 0.006 0.000 0.290 129 I C -0.073 175.893 176.117 -0.251 0.000 1.056 129 I CA -0.107 61.075 61.300 -0.197 0.000 1.057 129 I CB 1.327 39.218 38.000 -0.182 0.000 1.240 129 I HN 1.150 nan 8.210 nan 0.000 0.423 130 G N 4.379 113.081 108.800 -0.165 0.000 2.489 130 G HA2 0.602 4.565 3.960 0.006 0.000 0.305 130 G HA3 0.602 4.565 3.960 0.006 0.000 0.305 130 G C -1.448 173.403 174.900 -0.081 0.000 1.311 130 G CA -0.226 44.794 45.100 -0.134 0.000 0.813 130 G HN 0.848 nan 8.290 nan 0.000 0.480 131 A N 0.344 123.130 122.820 -0.056 0.000 2.448 131 A HA 0.592 4.915 4.320 0.006 0.000 0.239 131 A C -0.531 177.031 177.584 -0.036 0.000 1.080 131 A CA -0.136 51.879 52.037 -0.037 0.000 0.779 131 A CB 0.107 19.093 19.000 -0.023 0.000 1.026 131 A HN 0.441 nan 8.150 nan 0.000 0.499 132 P HA -0.050 nan 4.420 nan 0.000 0.225 132 P C 0.191 177.478 177.300 -0.022 0.000 1.148 132 P CA 0.631 63.715 63.100 -0.026 0.000 0.779 132 P CB -0.293 31.395 31.700 -0.021 0.000 0.780 133 I N -0.166 120.392 120.570 -0.019 0.000 2.938 133 I HA 0.073 4.246 4.170 0.006 0.000 0.285 133 I C 2.296 178.402 176.117 -0.018 0.000 1.182 133 I CA 0.478 61.769 61.300 -0.015 0.000 1.388 133 I CB -0.203 37.790 38.000 -0.011 0.000 1.390 133 I HN -0.171 nan 8.210 nan 0.000 0.600 134 K N 3.662 124.053 120.400 -0.015 0.000 1.973 134 K HA 0.040 4.364 4.320 0.006 0.000 0.210 134 K C 1.714 178.303 176.600 -0.017 0.000 1.045 134 K CA 1.378 57.655 56.287 -0.016 0.000 0.937 134 K CB -1.471 31.022 32.500 -0.012 0.000 0.721 134 K HN 0.949 nan 8.250 nan 0.000 0.438 135 G N 0.044 108.837 108.800 -0.012 0.000 3.371 135 G HA2 0.371 4.334 3.960 0.006 0.000 0.248 135 G HA3 0.371 4.334 3.960 0.006 0.000 0.248 135 G C 0.224 175.119 174.900 -0.007 0.000 1.161 135 G CA -0.368 44.727 45.100 -0.009 0.000 0.796 135 G HN 0.316 nan 8.290 nan 0.000 0.539 136 L N 2.402 123.618 121.223 -0.012 0.000 2.397 136 L HA 0.422 4.765 4.340 0.006 0.000 0.263 136 L C -0.149 176.705 176.870 -0.028 0.000 1.136 136 L CA -0.254 54.580 54.840 -0.010 0.000 1.019 136 L CB -0.095 41.959 42.059 -0.008 0.000 1.352 136 L HN 0.391 nan 8.230 nan 0.000 0.420 137 E N 0.790 120.976 120.200 -0.024 0.000 2.388 137 E HA 0.381 4.734 4.350 0.006 0.000 0.280 137 E C -1.472 175.122 176.600 -0.010 0.000 1.019 137 E CA -0.936 55.419 56.400 -0.074 0.000 0.806 137 E CB 1.564 31.211 29.700 -0.089 0.000 1.246 137 E HN 0.468 nan 8.360 nan 0.000 0.443 138 H N -0.499 118.567 119.070 -0.006 0.000 2.649 138 H HA 0.556 5.116 4.556 0.006 0.000 0.337 138 H C -0.506 174.819 175.328 -0.005 0.000 1.282 138 H CA -0.960 55.089 56.048 0.002 0.000 1.333 138 H CB 0.903 30.672 29.762 0.010 0.000 1.787 138 H HN 0.479 nan 8.280 nan 0.000 0.632 139 E N -0.379 119.936 120.200 0.192 0.000 2.374 139 E HA 0.309 4.662 4.350 0.006 0.000 0.260 139 E C -0.613 176.087 176.600 0.166 0.000 1.101 139 E CA -0.362 56.104 56.400 0.111 0.000 0.907 139 E CB 1.168 30.974 29.700 0.176 0.000 1.014 139 E HN 0.570 nan 8.360 nan 0.000 0.427 140 T N 1.498 116.101 114.554 0.081 0.000 2.916 140 T HA 0.574 4.928 4.350 0.006 0.000 0.305 140 T C -1.998 172.860 174.700 0.262 0.000 1.119 140 T CA -0.574 61.608 62.100 0.137 0.000 1.008 140 T CB 0.563 69.446 68.868 0.025 0.000 1.129 140 T HN 0.379 nan 8.240 nan 0.000 0.480 141 F N 1.726 121.741 119.950 0.109 0.000 2.635 141 F HA 0.665 5.196 4.527 0.006 0.000 0.314 141 F C -0.672 175.187 175.800 0.097 0.000 1.119 141 F CA -0.073 58.018 58.000 0.151 0.000 1.000 141 F CB 1.847 40.959 39.000 0.186 0.000 1.278 141 F HN 0.830 nan 8.300 nan 0.000 0.446 142 G N 3.883 112.306 108.800 -0.628 0.000 2.760 142 G HA2 0.580 4.543 3.960 0.006 0.000 0.296 142 G HA3 0.580 4.543 3.960 0.006 0.000 0.296 142 G C -2.605 172.003 174.900 -0.487 0.000 1.427 142 G CA -0.709 44.151 45.100 -0.398 0.000 1.109 142 G HN 0.669 nan 8.290 nan 0.000 0.553 143 V N 0.714 120.454 119.914 -0.290 0.000 2.638 143 V HA 0.907 5.030 4.120 0.006 0.000 0.306 143 V C 0.434 176.500 176.094 -0.046 0.000 1.052 143 V CA -0.288 61.909 62.300 -0.172 0.000 0.885 143 V CB 2.032 33.787 31.823 -0.114 0.000 0.999 143 V HN 1.181 nan 8.190 nan 0.000 0.424 144 G N 4.170 112.955 108.800 -0.024 0.000 2.590 144 G HA2 0.798 4.761 3.960 0.006 0.000 0.310 144 G HA3 0.798 4.761 3.960 0.006 0.000 0.310 144 G C -1.358 173.577 174.900 0.057 0.000 1.347 144 G CA -0.463 44.650 45.100 0.021 0.000 0.963 144 G HN 0.572 nan 8.290 nan 0.000 0.494 145 I N 1.963 122.598 120.570 0.109 0.000 2.509 145 I HA 0.470 4.644 4.170 0.006 0.000 0.293 145 I C -0.755 175.507 176.117 0.241 0.000 1.020 145 I CA -0.918 60.499 61.300 0.195 0.000 1.088 145 I CB 2.584 40.722 38.000 0.229 0.000 1.267 145 I HN 0.345 nan 8.210 nan 0.000 0.430 146 N N 3.382 122.227 118.700 0.241 0.000 2.405 146 N HA 0.247 4.991 4.740 0.006 0.000 0.274 146 N C -1.159 174.231 175.510 -0.200 0.000 1.170 146 N CA -0.681 52.385 53.050 0.026 0.000 0.848 146 N CB 1.670 40.096 38.487 -0.101 0.000 1.629 146 N HN 0.557 nan 8.380 nan 0.000 0.481 147 H N 1.932 120.564 119.070 -0.730 0.000 2.732 147 H HA 0.483 5.043 4.556 0.006 0.000 0.351 147 H C -0.323 174.714 175.328 -0.485 0.000 1.090 147 H CA -0.022 55.329 56.048 -1.161 0.000 1.431 147 H CB 1.346 30.287 29.762 -1.368 0.000 1.447 147 H HN 0.545 nan 8.280 nan 0.000 0.582 148 I N 0.000 120.382 120.570 -0.313 0.000 2.984 148 I HA 0.000 4.173 4.170 0.006 0.000 0.288 148 I CA 0.000 61.207 61.300 -0.155 0.000 1.566 148 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494