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 3mk3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.051 123.751 118.700 -0.001 0.000 2.509 2 N HA 0.809 5.549 4.740 0.000 0.000 0.287 2 N C -1.332 174.177 175.510 -0.001 0.000 1.121 2 N CA -0.671 52.378 53.050 -0.001 0.000 0.977 2 N CB 1.571 40.058 38.487 -0.001 0.000 1.167 2 N HN 0.637 nan 8.380 nan 0.000 0.476 3 I N 1.024 121.594 120.570 -0.001 0.000 2.730 3 I HA 0.355 4.525 4.170 0.000 0.000 0.298 3 I C -0.721 175.395 176.117 -0.000 0.000 1.089 3 I CA -0.984 60.316 61.300 -0.000 0.000 1.041 3 I CB 2.188 40.188 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.366 125.935 120.570 -0.000 0.000 2.382 4 I HA 0.351 4.521 4.170 0.000 0.000 0.285 4 I C -0.610 175.507 176.117 0.000 0.000 1.007 4 I CA -0.673 60.627 61.300 0.000 0.000 1.142 4 I CB 1.107 39.107 38.000 -0.000 0.000 1.289 4 I HN 0.375 nan 8.210 nan 0.000 0.453 5 K N 5.664 126.064 120.400 0.000 0.000 2.323 5 K HA 0.760 5.080 4.320 0.000 0.000 0.259 5 K C -0.539 176.061 176.600 0.001 0.000 0.947 5 K CA -0.526 55.761 56.287 0.001 0.000 0.819 5 K CB 2.844 35.344 32.500 0.001 0.000 1.109 5 K HN 0.636 nan 8.250 nan 0.000 0.429 6 A N 2.787 125.608 122.820 0.001 0.000 2.256 6 A HA 0.375 4.695 4.320 0.000 0.000 0.318 6 A C -0.405 177.180 177.584 0.002 0.000 1.103 6 A CA -0.697 51.341 52.037 0.002 0.000 0.860 6 A CB 0.704 19.705 19.000 0.002 0.000 1.182 6 A HN 0.870 nan 8.150 nan 0.000 0.501 7 N N -0.772 117.929 118.700 0.002 0.000 2.404 7 N HA 0.369 5.109 4.740 0.000 0.000 0.297 7 N C 0.628 176.139 175.510 0.002 0.000 1.163 7 N CA -0.066 52.985 53.050 0.002 0.000 0.864 7 N CB 1.978 40.465 38.487 0.001 0.000 1.247 7 N HN 0.485 nan 8.380 nan 0.000 0.510 8 V N -0.729 119.186 119.914 0.001 0.000 3.235 8 V HA 0.361 4.481 4.120 0.000 0.000 0.259 8 V C 0.911 177.006 176.094 0.001 0.000 1.133 8 V CA 0.213 62.514 62.300 0.001 0.000 1.128 8 V CB -0.762 31.061 31.823 0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.694 123.515 122.820 0.001 0.000 2.450 9 A HA 0.774 5.094 4.320 0.000 0.000 0.255 9 A C 0.422 178.008 177.584 0.003 0.000 1.096 9 A CA 0.483 52.521 52.037 0.002 0.000 0.778 9 A CB 0.031 19.032 19.000 0.002 0.000 1.031 9 A HN 1.771 nan 8.150 nan 0.000 0.494 10 A N 4.549 127.372 122.820 0.004 0.000 2.913 10 A HA 0.566 4.886 4.320 0.000 0.000 0.284 10 A C -2.119 175.469 177.584 0.007 0.000 1.273 10 A CA -0.430 51.611 52.037 0.005 0.000 0.899 10 A CB 0.548 19.552 19.000 0.006 0.000 1.444 10 A HN 0.512 nan 8.150 nan 0.000 0.586 11 P HA -0.042 nan 4.420 nan 0.000 0.218 11 P C 0.275 177.580 177.300 0.008 0.000 1.152 11 P CA 1.109 64.213 63.100 0.006 0.000 0.826 11 P CB 0.258 31.961 31.700 0.004 0.000 0.790 12 D N 0.046 120.449 120.400 0.006 0.000 2.332 12 D HA 0.174 4.814 4.640 0.000 0.000 0.244 12 D C 0.795 177.100 176.300 0.008 0.000 1.136 12 D CA 0.232 54.236 54.000 0.005 0.000 0.884 12 D CB -0.176 40.625 40.800 0.002 0.000 0.906 12 D HN 0.167 nan 8.370 nan 0.000 0.520 13 A N 0.270 123.098 122.820 0.014 0.000 2.293 13 A HA 0.726 5.046 4.320 0.000 0.000 0.302 13 A C 0.589 178.195 177.584 0.036 0.000 1.119 13 A CA -0.513 51.538 52.037 0.023 0.000 0.823 13 A CB 0.610 19.624 19.000 0.024 0.000 1.097 13 A HN 0.198 nan 8.150 nan 0.000 0.491 14 R N 0.980 121.514 120.500 0.056 0.000 2.360 14 R HA 0.638 4.978 4.340 0.000 0.000 0.318 14 R C -1.231 175.189 176.300 0.200 0.000 0.950 14 R CA -0.425 55.739 56.100 0.107 0.000 0.837 14 R CB 0.781 31.118 30.300 0.061 0.000 1.165 14 R HN 0.935 nan 8.270 nan 0.000 0.458 15 V N 1.255 121.268 119.914 0.164 0.000 2.628 15 V HA 0.866 4.986 4.120 0.000 0.000 0.306 15 V C 0.145 176.214 176.094 -0.042 0.000 1.045 15 V CA -0.964 61.384 62.300 0.081 0.000 0.905 15 V CB 1.938 33.769 31.823 0.014 0.000 0.997 15 V HN 1.116 nan 8.190 nan 0.000 0.436 16 A N 5.455 128.121 122.820 -0.257 0.000 2.318 16 A HA 0.868 5.188 4.320 0.000 0.000 0.324 16 A C -0.727 176.681 177.584 -0.293 0.000 1.170 16 A CA -0.502 51.245 52.037 -0.483 0.000 0.810 16 A CB 0.584 18.968 19.000 -1.027 0.000 1.198 16 A HN 0.759 nan 8.150 nan 0.000 0.484 17 I N 2.407 122.821 120.570 -0.260 0.000 2.354 17 I HA 0.347 4.517 4.170 0.000 0.000 0.292 17 I C 0.203 176.155 176.117 -0.275 0.000 0.989 17 I CA -0.323 60.834 61.300 -0.239 0.000 1.188 17 I CB 2.171 40.035 38.000 -0.227 0.000 1.342 17 I HN 0.720 nan 8.210 nan 0.000 0.457 18 T N 5.030 119.435 114.554 -0.249 0.000 2.758 18 T HA 0.662 5.012 4.350 0.000 0.000 0.285 18 T C -0.389 174.145 174.700 -0.276 0.000 0.981 18 T CA -0.583 61.371 62.100 -0.242 0.000 0.965 18 T CB 1.261 70.028 68.868 -0.167 0.000 0.927 18 T HN 0.295 nan 8.240 nan 0.000 0.448 19 I N 2.268 122.611 120.570 -0.378 0.000 2.530 19 I HA 0.586 4.757 4.170 0.000 0.000 0.297 19 I C 0.293 176.320 176.117 -0.151 0.000 1.011 19 I CA -1.417 59.652 61.300 -0.386 0.000 1.107 19 I CB 2.026 39.536 38.000 -0.817 0.000 1.285 19 I HN 0.869 nan 8.210 nan 0.000 0.436 20 A N 5.859 128.667 122.820 -0.019 0.000 2.328 20 A HA 0.339 4.659 4.320 0.000 0.000 0.284 20 A C 1.167 178.939 177.584 0.314 0.000 1.160 20 A CA -0.562 51.564 52.037 0.148 0.000 0.818 20 A CB 0.373 19.446 19.000 0.122 0.000 1.087 20 A HN 0.925 nan 8.150 nan 0.000 0.504 21 R N 2.513 123.274 120.500 0.435 0.000 2.153 21 R HA -0.001 4.339 4.340 0.000 0.000 0.218 21 R C 0.151 176.674 176.300 0.372 0.000 1.072 21 R CA 0.268 56.645 56.100 0.461 0.000 0.990 21 R CB -0.204 30.269 30.300 0.288 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.816 123.860 119.950 0.156 0.000 2.602 22 F HA 0.033 4.560 4.527 0.000 0.000 0.385 22 F C 0.106 175.985 175.800 0.131 0.000 1.063 22 F CA 0.089 58.162 58.000 0.123 0.000 1.233 22 F CB -0.127 38.940 39.000 0.112 0.000 1.067 22 F HN 0.300 nan 8.300 nan 0.000 0.564 23 N N 2.550 121.606 118.700 0.593 0.000 2.882 23 N HA -0.276 4.464 4.740 0.000 0.000 0.249 23 N C 1.383 177.053 175.510 0.267 0.000 1.079 23 N CA 1.205 54.415 53.050 0.267 0.000 0.800 23 N CB -1.343 37.154 38.487 0.017 0.000 1.124 23 N HN 0.852 nan 8.380 nan 0.000 0.557 24 Q N -0.799 119.181 119.800 0.301 0.000 2.234 24 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 24 Q C 1.790 177.929 176.000 0.232 0.000 0.980 24 Q CA 1.473 57.442 55.803 0.277 0.000 0.869 24 Q CB -0.513 28.377 28.738 0.254 0.000 0.912 24 Q HN 0.469 nan 8.270 nan 0.000 0.436 25 F N 0.937 120.953 119.950 0.109 0.000 2.147 25 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 25 F C 1.580 177.420 175.800 0.066 0.000 1.084 25 F CA 1.642 59.688 58.000 0.077 0.000 1.268 25 F CB 0.040 39.080 39.000 0.066 0.000 1.009 25 F HN 0.111 nan 8.300 nan 0.000 0.486 26 I N -0.596 120.146 120.570 0.286 0.000 2.556 26 I HA -0.182 3.988 4.170 0.000 0.000 0.251 26 I C 1.895 178.054 176.117 0.071 0.000 1.105 26 I CA 0.438 61.838 61.300 0.166 0.000 1.436 26 I CB -0.465 37.641 38.000 0.177 0.000 1.139 26 I HN -0.028 nan 8.210 nan 0.000 0.438 27 N N 1.140 119.900 118.700 0.099 0.000 2.272 27 N HA -0.201 4.539 4.740 0.000 0.000 0.185 27 N C 1.269 176.816 175.510 0.062 0.000 1.014 27 N CA 1.278 54.368 53.050 0.067 0.000 0.870 27 N CB -0.443 38.110 38.487 0.110 0.000 0.975 27 N HN 0.329 nan 8.380 nan 0.000 0.433 28 D N 0.070 120.525 120.400 0.092 0.000 2.092 28 D HA -0.106 4.534 4.640 0.000 0.000 0.193 28 D C 1.887 178.191 176.300 0.006 0.000 0.994 28 D CA 0.941 54.989 54.000 0.080 0.000 0.828 28 D CB -0.431 40.385 40.800 0.027 0.000 0.963 28 D HN 0.101 nan 8.370 nan 0.000 0.450 29 S N -0.377 115.300 115.700 -0.037 0.000 2.382 29 S HA -0.113 4.357 4.470 0.000 0.000 0.228 29 S C 1.913 176.495 174.600 -0.031 0.000 1.027 29 S CA 0.305 58.480 58.200 -0.042 0.000 0.991 29 S CB -0.243 62.923 63.200 -0.056 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.318 122.524 121.223 -0.028 0.000 2.043 30 L HA -0.062 4.278 4.340 0.000 0.000 0.212 30 L C 2.208 179.041 176.870 -0.062 0.000 1.075 30 L CA 1.490 56.303 54.840 -0.045 0.000 0.752 30 L CB -1.058 40.969 42.059 -0.053 0.000 0.891 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 L N -0.445 120.739 121.223 -0.066 0.000 1.948 31 L HA -0.217 4.123 4.340 0.000 0.000 0.212 31 L C 2.196 179.036 176.870 -0.049 0.000 1.074 31 L CA 1.903 56.693 54.840 -0.082 0.000 0.753 31 L CB -1.259 40.752 42.059 -0.079 0.000 0.888 31 L HN 0.302 nan 8.230 nan 0.000 0.432 32 D N -0.179 120.206 120.400 -0.024 0.000 2.242 32 D HA -0.247 4.393 4.640 0.000 0.000 0.190 32 D C 2.043 178.329 176.300 -0.024 0.000 1.012 32 D CA 1.684 55.673 54.000 -0.017 0.000 0.875 32 D CB -0.844 39.947 40.800 -0.015 0.000 0.922 32 D HN 0.568 nan 8.370 nan 0.000 0.448 33 G N 0.566 109.349 108.800 -0.029 0.000 2.459 33 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 33 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 33 G C 1.747 176.628 174.900 -0.031 0.000 1.183 33 G CA 1.839 46.923 45.100 -0.027 0.000 0.776 33 G HN 0.469 nan 8.290 nan 0.000 0.552 34 A N 0.172 122.966 122.820 -0.044 0.000 1.858 34 A HA 0.035 4.355 4.320 0.000 0.000 0.216 34 A C 2.653 180.212 177.584 -0.043 0.000 1.190 34 A CA 2.302 54.309 52.037 -0.050 0.000 0.617 34 A CB -0.859 18.096 19.000 -0.074 0.000 0.827 34 A HN 0.376 nan 8.150 nan 0.000 0.443 35 V N 0.809 120.696 119.914 -0.044 0.000 2.231 35 V HA -0.365 3.755 4.120 0.000 0.000 0.248 35 V C 2.331 178.414 176.094 -0.019 0.000 1.054 35 V CA 2.747 65.028 62.300 -0.031 0.000 1.015 35 V CB -1.279 30.530 31.823 -0.024 0.000 0.638 35 V HN 0.776 nan 8.190 nan 0.000 0.444 36 D N 0.436 120.827 120.400 -0.016 0.000 2.127 36 D HA -0.238 4.402 4.640 0.000 0.000 0.190 36 D C 2.081 178.375 176.300 -0.011 0.000 1.000 36 D CA 2.009 56.002 54.000 -0.011 0.000 0.839 36 D CB -0.309 40.484 40.800 -0.011 0.000 0.955 36 D HN 0.405 nan 8.370 nan 0.000 0.446 37 A N 0.284 123.095 122.820 -0.015 0.000 1.881 37 A HA -0.235 4.085 4.320 0.000 0.000 0.219 37 A C 2.478 180.056 177.584 -0.011 0.000 1.215 37 A CA 1.975 54.004 52.037 -0.013 0.000 0.648 37 A CB -1.283 17.707 19.000 -0.017 0.000 0.832 37 A HN 0.435 nan 8.150 nan 0.000 0.455 38 L N -0.672 120.542 121.223 -0.015 0.000 1.963 38 L HA -0.267 4.073 4.340 0.000 0.000 0.220 38 L C 3.160 180.027 176.870 -0.005 0.000 1.076 38 L CA 2.462 57.295 54.840 -0.011 0.000 0.772 38 L CB -1.128 40.921 42.059 -0.016 0.000 0.892 38 L HN 0.764 nan 8.230 nan 0.000 0.435 39 T N -2.002 112.549 114.554 -0.005 0.000 2.612 39 T HA -0.278 4.072 4.350 0.000 0.000 0.259 39 T C 1.950 176.649 174.700 -0.001 0.000 1.065 39 T CA 1.243 63.342 62.100 -0.001 0.000 1.167 39 T CB -0.533 68.335 68.868 -0.000 0.000 0.863 39 T HN 0.249 nan 8.240 nan 0.000 0.407 40 R N 0.419 120.918 120.500 -0.002 0.000 2.091 40 R HA -0.073 4.267 4.340 0.000 0.000 0.238 40 R C 2.277 178.576 176.300 -0.001 0.000 1.136 40 R CA 1.724 57.823 56.100 -0.002 0.000 0.959 40 R CB -0.292 30.007 30.300 -0.002 0.000 0.856 40 R HN 0.460 nan 8.270 nan 0.000 0.437 41 I N -0.599 119.970 120.570 -0.003 0.000 2.512 41 I HA 0.055 4.225 4.170 0.000 0.000 0.247 41 I C 2.229 178.346 176.117 -0.001 0.000 1.094 41 I CA 1.332 62.631 61.300 -0.002 0.000 1.427 41 I CB -1.223 36.775 38.000 -0.003 0.000 1.149 41 I HN 0.362 nan 8.210 nan 0.000 0.438 42 G N -0.317 108.482 108.800 -0.001 0.000 3.088 42 G HA2 -0.053 3.907 3.960 0.000 0.000 0.212 42 G HA3 -0.053 3.907 3.960 0.000 0.000 0.212 42 G C 0.789 175.690 174.900 0.002 0.000 1.173 42 G CA 0.077 45.177 45.100 0.000 0.000 0.779 42 G HN 0.365 nan 8.290 nan 0.000 0.540 43 Q N -1.503 118.298 119.800 0.002 0.000 2.481 43 Q HA -0.168 4.172 4.340 0.000 0.000 0.258 43 Q C 0.440 176.443 176.000 0.005 0.000 0.961 43 Q CA 0.400 56.205 55.803 0.003 0.000 1.121 43 Q CB -2.179 26.561 28.738 0.003 0.000 1.503 43 Q HN 0.282 nan 8.270 nan 0.000 0.544 44 V N 1.260 121.177 119.914 0.005 0.000 2.572 44 V HA 0.087 4.207 4.120 0.000 0.000 0.291 44 V C 0.885 176.984 176.094 0.009 0.000 1.039 44 V CA -0.122 62.183 62.300 0.009 0.000 1.055 44 V CB 1.200 33.029 31.823 0.009 0.000 0.969 44 V HN 0.030 nan 8.190 nan 0.000 0.482 45 K N 4.651 125.058 120.400 0.012 0.000 2.339 45 K HA 0.072 4.392 4.320 0.000 0.000 0.286 45 K C 0.978 177.588 176.600 0.016 0.000 1.050 45 K CA -0.135 56.159 56.287 0.012 0.000 0.956 45 K CB 0.706 33.212 32.500 0.011 0.000 0.990 45 K HN 0.848 nan 8.250 nan 0.000 0.475 46 D N 1.939 122.347 120.400 0.015 0.000 2.338 46 D HA -0.113 4.527 4.640 0.000 0.000 0.239 46 D C 0.001 176.315 176.300 0.023 0.000 1.095 46 D CA 0.213 54.223 54.000 0.017 0.000 0.888 46 D CB 0.009 40.817 40.800 0.013 0.000 0.899 46 D HN 0.567 nan 8.370 nan 0.000 0.525 47 D N -1.186 119.230 120.400 0.025 0.000 2.398 47 D HA 0.000 4.640 4.640 0.000 0.000 0.210 47 D C 1.028 177.354 176.300 0.042 0.000 1.094 47 D CA -0.349 53.670 54.000 0.031 0.000 0.839 47 D CB -0.022 40.792 40.800 0.024 0.000 0.963 47 D HN -0.121 nan 8.370 nan 0.000 0.506 48 N N 0.348 119.074 118.700 0.044 0.000 2.299 48 N HA 0.162 4.902 4.740 0.000 0.000 0.187 48 N C -0.060 175.506 175.510 0.094 0.000 1.099 48 N CA 0.061 53.150 53.050 0.065 0.000 0.867 48 N CB 1.141 39.656 38.487 0.047 0.000 0.974 48 N HN 0.332 nan 8.380 nan 0.000 0.477 49 I N 1.550 122.156 120.570 0.060 0.000 2.325 49 I HA 0.080 4.250 4.170 0.000 0.000 0.291 49 I C 0.411 176.552 176.117 0.041 0.000 1.019 49 I CA -0.209 61.113 61.300 0.038 0.000 1.302 49 I CB 1.189 39.194 38.000 0.008 0.000 1.401 49 I HN -0.102 nan 8.210 nan 0.000 0.485 50 T N 4.240 118.805 114.554 0.018 0.000 2.841 50 T HA 0.656 5.006 4.350 0.000 0.000 0.283 50 T C -0.790 173.847 174.700 -0.105 0.000 1.000 50 T CA -0.643 61.456 62.100 -0.002 0.000 0.977 50 T CB 1.811 70.732 68.868 0.089 0.000 0.979 50 T HN 0.188 nan 8.240 nan 0.000 0.446 51 V N 4.116 123.984 119.914 -0.078 0.000 2.409 51 V HA 0.536 4.656 4.120 0.000 0.000 0.291 51 V C -0.470 175.541 176.094 -0.138 0.000 1.020 51 V CA -0.716 61.490 62.300 -0.157 0.000 0.848 51 V CB 1.759 33.493 31.823 -0.147 0.000 0.990 51 V HN 0.905 nan 8.190 nan 0.000 0.430 52 V N 4.404 124.189 119.914 -0.214 0.000 2.326 52 V HA 0.361 4.481 4.120 0.000 0.000 0.281 52 V C -0.785 175.223 176.094 -0.144 0.000 1.015 52 V CA -0.792 61.443 62.300 -0.108 0.000 0.823 52 V CB 1.168 32.938 31.823 -0.087 0.000 1.009 52 V HN 0.894 nan 8.190 nan 0.000 0.436 53 W N 5.144 126.437 121.300 -0.012 0.000 2.485 53 W HA 0.511 5.171 4.660 0.000 0.000 0.315 53 W C 0.328 176.852 176.519 0.008 0.000 1.304 53 W CA -0.416 56.930 57.345 0.001 0.000 1.345 53 W CB 0.931 30.396 29.460 0.008 0.000 1.368 53 W HN 0.526 nan 8.180 nan 0.000 0.497 54 V N 3.273 123.300 119.914 0.188 0.000 2.834 54 V HA 0.511 4.631 4.120 0.000 0.000 0.313 54 V C -1.450 174.762 176.094 0.196 0.000 1.060 54 V CA -2.310 60.081 62.300 0.152 0.000 0.989 54 V CB 1.607 33.479 31.823 0.081 0.000 1.041 54 V HN 0.301 nan 8.190 nan 0.000 0.459 55 P HA 0.058 nan 4.420 nan 0.000 0.210 55 P C 0.746 178.183 177.300 0.228 0.000 1.191 55 P CA 1.615 64.817 63.100 0.171 0.000 0.917 55 P CB 0.004 31.777 31.700 0.122 0.000 0.778 56 G N -1.812 107.126 108.800 0.230 0.000 2.491 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.327 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.327 56 G C 0.958 175.986 174.900 0.213 0.000 1.189 56 G CA 0.134 45.410 45.100 0.294 0.000 0.956 56 G HN 0.204 nan 8.290 nan 0.000 0.491 57 A N -0.645 122.286 122.820 0.185 0.000 2.066 57 A HA 0.011 4.331 4.320 0.000 0.000 0.218 57 A C 1.875 179.530 177.584 0.118 0.000 1.157 57 A CA 1.230 53.324 52.037 0.096 0.000 0.670 57 A CB -0.581 18.439 19.000 0.033 0.000 0.804 57 A HN 0.732 nan 8.150 nan 0.000 0.453 58 Y N 1.516 121.843 120.300 0.044 0.000 2.333 58 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 58 Y C 1.931 177.851 175.900 0.034 0.000 1.144 58 Y CA 1.839 59.959 58.100 0.033 0.000 1.228 58 Y CB 0.130 38.622 38.460 0.052 0.000 0.985 58 Y HN 0.430 nan 8.280 nan 0.000 0.542 59 E N -0.124 120.098 120.200 0.036 0.000 2.299 59 E HA -0.094 4.256 4.350 0.000 0.000 0.193 59 E C 2.365 178.924 176.600 -0.069 0.000 0.998 59 E CA 0.481 56.859 56.400 -0.037 0.000 0.851 59 E CB -0.584 29.150 29.700 0.057 0.000 0.795 59 E HN 0.506 nan 8.360 nan 0.000 0.492 60 L N 1.061 122.254 121.223 -0.050 0.000 2.054 60 L HA -0.226 4.114 4.340 0.000 0.000 0.220 60 L C -0.444 176.382 176.870 -0.073 0.000 1.081 60 L CA 2.001 56.805 54.840 -0.061 0.000 0.780 60 L CB -1.963 40.059 42.059 -0.062 0.000 0.893 60 L HN 0.147 nan 8.230 nan 0.000 0.438 61 P HA -0.220 nan 4.420 nan 0.000 0.210 61 P C 2.007 179.263 177.300 -0.074 0.000 1.189 61 P CA 1.262 64.313 63.100 -0.083 0.000 0.920 61 P CB -0.039 31.590 31.700 -0.119 0.000 0.782 62 L N -0.967 120.201 121.223 -0.092 0.000 2.030 62 L HA -0.339 4.001 4.340 0.000 0.000 0.222 62 L C 2.233 179.080 176.870 -0.038 0.000 1.082 62 L CA 2.488 57.292 54.840 -0.060 0.000 0.785 62 L CB -1.137 40.886 42.059 -0.060 0.000 0.895 62 L HN -0.020 nan 8.230 nan 0.000 0.439 63 A N -0.624 122.172 122.820 -0.040 0.000 1.865 63 A HA -0.284 4.036 4.320 0.000 0.000 0.217 63 A C 2.312 179.869 177.584 -0.045 0.000 1.191 63 A CA 2.763 54.780 52.037 -0.033 0.000 0.623 63 A CB -1.131 17.848 19.000 -0.036 0.000 0.826 63 A HN 0.634 nan 8.150 nan 0.000 0.444 64 T N -1.998 112.521 114.554 -0.057 0.000 2.867 64 T HA -0.143 4.207 4.350 0.000 0.000 0.268 64 T C 1.730 176.412 174.700 -0.030 0.000 1.057 64 T CA 1.611 63.675 62.100 -0.060 0.000 1.136 64 T CB -0.326 68.504 68.868 -0.064 0.000 0.874 64 T HN 0.631 nan 8.240 nan 0.000 0.466 65 E N 1.362 121.547 120.200 -0.024 0.000 2.023 65 E HA -0.147 4.203 4.350 0.000 0.000 0.196 65 E C 2.528 179.132 176.600 0.007 0.000 1.003 65 E CA 1.260 57.654 56.400 -0.009 0.000 0.809 65 E CB -0.648 29.042 29.700 -0.016 0.000 0.755 65 E HN 0.632 nan 8.360 nan 0.000 0.449 66 A N 1.403 124.227 122.820 0.007 0.000 1.884 66 A HA -0.240 4.080 4.320 0.000 0.000 0.219 66 A C 2.302 179.920 177.584 0.056 0.000 1.197 66 A CA 1.918 53.971 52.037 0.026 0.000 0.637 66 A CB -1.005 18.009 19.000 0.024 0.000 0.827 66 A HN 0.385 nan 8.150 nan 0.000 0.450 67 L N -1.260 119.994 121.223 0.052 0.000 2.083 67 L HA -0.213 4.127 4.340 0.000 0.000 0.209 67 L C 3.090 180.072 176.870 0.186 0.000 1.083 67 L CA 1.188 56.100 54.840 0.121 0.000 0.752 67 L CB -0.662 41.357 42.059 -0.067 0.000 0.899 67 L HN 0.495 nan 8.230 nan 0.000 0.433 68 A N -0.268 122.606 122.820 0.090 0.000 1.897 68 A HA -0.128 4.192 4.320 0.000 0.000 0.215 68 A C 2.308 179.932 177.584 0.067 0.000 1.181 68 A CA 1.039 53.126 52.037 0.083 0.000 0.620 68 A CB -0.209 18.815 19.000 0.040 0.000 0.821 68 A HN 0.182 nan 8.150 nan 0.000 0.443 69 K N 0.331 120.760 120.400 0.048 0.000 2.097 69 K HA -0.125 4.195 4.320 0.000 0.000 0.206 69 K C 2.270 178.890 176.600 0.033 0.000 1.049 69 K CA 1.350 57.657 56.287 0.032 0.000 0.933 69 K CB -0.687 31.827 32.500 0.024 0.000 0.717 69 K HN 0.513 nan 8.250 nan 0.000 0.442 70 S N 0.068 115.800 115.700 0.054 0.000 2.402 70 S HA -0.172 4.298 4.470 0.000 0.000 0.233 70 S C 1.659 176.258 174.600 -0.002 0.000 1.030 70 S CA 2.112 60.334 58.200 0.038 0.000 1.003 70 S CB -0.428 62.824 63.200 0.087 0.000 0.813 70 S HN 0.556 nan 8.310 nan 0.000 0.477 71 G N -0.004 108.806 108.800 0.016 0.000 2.220 71 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 71 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 71 G C 1.056 175.904 174.900 -0.086 0.000 0.977 71 G CA 1.277 46.368 45.100 -0.016 0.000 0.634 71 G HN 1.152 nan 8.290 nan 0.000 0.539 72 K N -1.080 119.199 120.400 -0.201 0.000 2.280 72 K HA 0.322 4.642 4.320 0.000 0.000 0.202 72 K C 0.850 177.089 176.600 -0.602 0.000 1.047 72 K CA 1.612 57.605 56.287 -0.490 0.000 0.942 72 K CB -0.335 31.709 32.500 -0.760 0.000 0.739 72 K HN 0.759 nan 8.250 nan 0.000 0.457 73 Y N -0.555 119.740 120.300 -0.008 0.000 2.468 73 Y HA 0.333 4.883 4.550 0.000 0.000 0.342 73 Y C 0.660 176.554 175.900 -0.010 0.000 1.021 73 Y CA -1.482 56.612 58.100 -0.010 0.000 1.079 73 Y CB 2.188 40.639 38.460 -0.014 0.000 1.226 73 Y HN 0.024 nan 8.280 nan 0.000 0.460 74 D N 1.118 121.607 120.400 0.148 0.000 2.333 74 D HA 0.311 4.952 4.640 0.000 0.000 0.208 74 D C 0.043 176.383 176.300 0.066 0.000 0.984 74 D CA 0.754 54.800 54.000 0.076 0.000 0.873 74 D CB 0.558 41.389 40.800 0.051 0.000 0.935 74 D HN 0.540 nan 8.370 nan 0.000 0.521 75 A N -0.140 122.728 122.820 0.079 0.000 2.581 75 A HA 0.449 4.769 4.320 0.000 0.000 0.294 75 A C -1.590 175.993 177.584 -0.002 0.000 1.035 75 A CA -0.619 51.438 52.037 0.034 0.000 0.684 75 A CB 1.123 20.134 19.000 0.017 0.000 1.282 75 A HN -0.112 nan 8.150 nan 0.000 0.417 76 V N 1.182 121.077 119.914 -0.032 0.000 2.487 76 V HA 0.552 4.672 4.120 0.000 0.000 0.298 76 V C -0.292 175.756 176.094 -0.076 0.000 1.028 76 V CA -0.661 61.586 62.300 -0.088 0.000 0.860 76 V CB 1.659 33.422 31.823 -0.100 0.000 0.991 76 V HN 0.790 nan 8.190 nan 0.000 0.427 77 V N 4.012 123.864 119.914 -0.103 0.000 2.383 77 V HA 0.683 4.803 4.120 0.000 0.000 0.275 77 V C 0.540 176.554 176.094 -0.132 0.000 1.036 77 V CA -0.373 61.868 62.300 -0.099 0.000 0.889 77 V CB 1.466 33.230 31.823 -0.099 0.000 0.985 77 V HN 0.985 nan 8.190 nan 0.000 0.459 78 A N 6.486 129.230 122.820 -0.126 0.000 2.249 78 A HA 0.796 5.116 4.320 0.000 0.000 0.314 78 A C -0.968 176.491 177.584 -0.209 0.000 1.290 78 A CA -0.389 51.553 52.037 -0.159 0.000 0.893 78 A CB 0.351 19.275 19.000 -0.126 0.000 1.165 78 A HN 0.611 nan 8.150 nan 0.000 0.530 79 L N 2.341 123.438 121.223 -0.209 0.000 2.322 79 L HA 0.868 5.208 4.340 0.000 0.000 0.281 79 L C 0.564 177.324 176.870 -0.183 0.000 1.014 79 L CA 0.198 54.914 54.840 -0.207 0.000 0.815 79 L CB 1.554 43.490 42.059 -0.204 0.000 1.247 79 L HN 0.962 nan 8.230 nan 0.000 0.421 80 G N 1.030 109.726 108.800 -0.174 0.000 2.523 80 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 80 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 80 G C -1.591 173.245 174.900 -0.108 0.000 1.450 80 G CA -0.436 44.596 45.100 -0.114 0.000 0.790 80 G HN 0.357 nan 8.290 nan 0.000 0.496 81 T N -0.156 114.359 114.554 -0.064 0.000 2.861 81 T HA 0.611 4.961 4.350 0.000 0.000 0.287 81 T C -0.855 173.806 174.700 -0.067 0.000 1.003 81 T CA -0.339 61.730 62.100 -0.051 0.000 0.977 81 T CB 1.791 70.648 68.868 -0.018 0.000 0.996 81 T HN 0.663 nan 8.240 nan 0.000 0.448 82 V N 5.047 124.951 119.914 -0.016 0.000 2.398 82 V HA 0.452 4.572 4.120 0.000 0.000 0.282 82 V C -0.326 175.882 176.094 0.189 0.000 1.014 82 V CA -0.729 61.585 62.300 0.023 0.000 0.838 82 V CB 0.951 32.758 31.823 -0.026 0.000 1.018 82 V HN 0.781 nan 8.190 nan 0.000 0.432 83 I N 3.772 124.406 120.570 0.107 0.000 2.396 83 I HA 0.473 4.643 4.170 0.000 0.000 0.292 83 I C 0.733 176.913 176.117 0.105 0.000 0.999 83 I CA -0.561 60.794 61.300 0.091 0.000 1.310 83 I CB 1.262 39.261 38.000 -0.001 0.000 1.404 83 I HN 0.553 nan 8.210 nan 0.000 0.496 84 R N 3.923 124.318 120.500 -0.175 0.000 2.537 84 R HA 0.347 4.687 4.340 0.000 0.000 0.280 84 R C 0.159 176.375 176.300 -0.140 0.000 1.058 84 R CA 0.137 55.986 56.100 -0.419 0.000 1.057 84 R CB 0.658 30.407 30.300 -0.919 0.000 0.973 84 R HN 0.883 nan 8.270 nan 0.000 0.438 85 G N 1.303 110.089 108.800 -0.024 0.000 2.990 85 G HA2 0.322 4.282 3.960 0.000 0.000 0.208 85 G HA3 0.322 4.282 3.960 0.000 0.000 0.208 85 G C 0.552 175.451 174.900 -0.003 0.000 1.334 85 G CA -0.305 44.801 45.100 0.010 0.000 1.024 85 G HN 0.678 nan 8.290 nan 0.000 0.574 86 G N -1.140 107.670 108.800 0.017 0.000 2.484 86 G HA2 0.258 4.218 3.960 0.000 0.000 0.218 86 G HA3 0.258 4.218 3.960 0.000 0.000 0.218 86 G C 0.969 175.888 174.900 0.031 0.000 1.130 86 G CA 1.709 46.816 45.100 0.012 0.000 0.784 86 G HN 0.964 nan 8.290 nan 0.000 0.543 87 T N -3.775 110.818 114.554 0.066 0.000 2.938 87 T HA 0.629 4.979 4.350 0.000 0.000 0.285 87 T C 1.035 175.814 174.700 0.131 0.000 1.028 87 T CA 0.067 62.225 62.100 0.096 0.000 1.005 87 T CB 1.956 70.894 68.868 0.116 0.000 1.157 87 T HN 0.196 nan 8.240 nan 0.000 0.550 88 A N -0.434 122.469 122.820 0.137 0.000 2.276 88 A HA 0.087 4.407 4.320 0.000 0.000 0.212 88 A C 1.801 179.460 177.584 0.124 0.000 1.230 88 A CA 0.271 52.367 52.037 0.098 0.000 0.844 88 A CB -1.465 17.556 19.000 0.036 0.000 0.860 88 A HN 1.048 nan 8.150 nan 0.000 0.486 89 H N -0.720 118.439 119.070 0.147 0.000 2.352 89 H HA -0.236 4.321 4.556 0.000 0.000 0.299 89 H C 1.744 177.141 175.328 0.115 0.000 1.097 89 H CA 2.184 58.334 56.048 0.171 0.000 1.311 89 H CB -0.246 29.595 29.762 0.132 0.000 1.377 89 H HN 0.620 nan 8.280 nan 0.000 0.504 90 F N 1.922 121.879 119.950 0.011 0.000 2.115 90 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 90 F C 2.445 178.153 175.800 -0.153 0.000 1.092 90 F CA 2.216 60.178 58.000 -0.064 0.000 1.245 90 F CB -0.323 38.658 39.000 -0.031 0.000 0.995 90 F HN 0.163 nan 8.300 nan 0.000 0.481 91 E N -0.492 119.559 120.200 -0.249 0.000 2.058 91 E HA -0.229 4.121 4.350 0.000 0.000 0.194 91 E C 1.957 178.247 176.600 -0.516 0.000 0.997 91 E CA 2.157 58.266 56.400 -0.486 0.000 0.801 91 E CB -0.512 28.827 29.700 -0.601 0.000 0.746 91 E HN 0.634 nan 8.360 nan 0.000 0.450 92 Y N -1.124 119.056 120.300 -0.199 0.000 2.420 92 Y HA -0.012 4.538 4.550 -0.000 0.000 0.292 92 Y C 2.092 177.885 175.900 -0.178 0.000 1.119 92 Y CA 0.378 58.377 58.100 -0.167 0.000 1.229 92 Y CB -0.454 37.912 38.460 -0.157 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.554 93 V N 0.078 119.878 119.914 -0.191 0.000 2.229 93 V HA -0.303 3.817 4.120 0.000 0.000 0.243 93 V C 2.580 178.637 176.094 -0.061 0.000 1.042 93 V CA 1.959 64.193 62.300 -0.110 0.000 1.000 93 V CB -1.433 30.253 31.823 -0.229 0.000 0.637 93 V HN 0.389 nan 8.190 nan 0.000 0.446 94 A N 0.389 123.049 122.820 -0.265 0.000 1.978 94 A HA -0.126 4.194 4.320 0.000 0.000 0.220 94 A C 2.310 179.833 177.584 -0.102 0.000 1.170 94 A CA 2.150 54.051 52.037 -0.226 0.000 0.636 94 A CB -1.203 17.481 19.000 -0.528 0.000 0.810 94 A HN 0.580 nan 8.150 nan 0.000 0.448 95 G N -0.632 108.096 108.800 -0.120 0.000 2.454 95 G HA2 0.096 4.056 3.960 0.000 0.000 0.214 95 G HA3 0.096 4.056 3.960 0.000 0.000 0.214 95 G C 1.524 176.441 174.900 0.028 0.000 1.217 95 G CA 0.966 46.040 45.100 -0.044 0.000 0.799 95 G HN 0.755 nan 8.290 nan 0.000 0.538 96 G N 0.527 109.388 108.800 0.102 0.000 2.586 96 G HA2 0.162 4.122 3.960 0.000 0.000 0.215 96 G HA3 0.162 4.122 3.960 0.000 0.000 0.215 96 G C 1.616 176.541 174.900 0.041 0.000 1.128 96 G CA 1.496 46.673 45.100 0.127 0.000 0.774 96 G HN 0.686 nan 8.290 nan 0.000 0.543 97 A N 0.220 123.079 122.820 0.065 0.000 1.920 97 A HA 0.250 4.570 4.320 0.000 0.000 0.209 97 A C 2.520 180.187 177.584 0.138 0.000 1.229 97 A CA 1.539 53.615 52.037 0.064 0.000 0.671 97 A CB -0.668 18.382 19.000 0.083 0.000 0.886 97 A HN 0.366 nan 8.150 nan 0.000 0.461 98 S N 0.635 116.427 115.700 0.153 0.000 2.359 98 S HA -0.236 4.234 4.470 0.000 0.000 0.224 98 S C 1.742 176.316 174.600 -0.044 0.000 1.035 98 S CA 2.130 60.352 58.200 0.036 0.000 1.018 98 S CB -0.637 62.442 63.200 -0.202 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.352 119.031 118.700 -0.034 0.000 2.250 99 N HA 0.097 4.837 4.740 0.000 0.000 0.181 99 N C 2.042 177.538 175.510 -0.023 0.000 1.017 99 N CA 0.725 53.752 53.050 -0.038 0.000 0.866 99 N CB -0.601 37.871 38.487 -0.026 0.000 0.985 99 N HN 0.487 nan 8.380 nan 0.000 0.429 100 G N 1.833 110.622 108.800 -0.019 0.000 2.545 100 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 100 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 100 G C 1.418 176.307 174.900 -0.019 0.000 1.218 100 G CA 0.725 45.803 45.100 -0.037 0.000 0.787 100 G HN 0.128 nan 8.290 nan 0.000 0.571 101 L N 0.747 121.977 121.223 0.011 0.000 2.012 101 L HA -0.143 4.197 4.340 0.000 0.000 0.210 101 L C 3.482 180.365 176.870 0.021 0.000 1.073 101 L CA 1.265 56.126 54.840 0.035 0.000 0.748 101 L CB -0.524 41.607 42.059 0.119 0.000 0.891 101 L HN 0.337 nan 8.230 nan 0.000 0.431 102 A N -1.016 121.807 122.820 0.005 0.000 1.908 102 A HA -0.259 4.061 4.320 0.000 0.000 0.218 102 A C 2.532 180.105 177.584 -0.018 0.000 1.181 102 A CA 2.182 54.206 52.037 -0.021 0.000 0.627 102 A CB -0.762 18.200 19.000 -0.063 0.000 0.818 102 A HN 0.396 nan 8.150 nan 0.000 0.445 103 S N -0.676 115.013 115.700 -0.019 0.000 2.343 103 S HA -0.152 4.318 4.470 0.000 0.000 0.219 103 S C 1.944 176.537 174.600 -0.011 0.000 1.033 103 S CA 1.700 59.890 58.200 -0.016 0.000 1.014 103 S CB -0.655 62.534 63.200 -0.018 0.000 0.915 103 S HN 0.334 nan 8.310 nan 0.000 0.435 104 V N 2.473 122.381 119.914 -0.011 0.000 2.250 104 V HA -0.313 3.807 4.120 0.000 0.000 0.253 104 V C 2.836 178.929 176.094 -0.002 0.000 1.065 104 V CA 2.244 64.540 62.300 -0.007 0.000 1.039 104 V CB -1.490 30.327 31.823 -0.010 0.000 0.647 104 V HN 0.655 nan 8.190 nan 0.000 0.446 105 A N -0.918 121.902 122.820 0.000 0.000 1.908 105 A HA -0.344 3.976 4.320 0.000 0.000 0.218 105 A C 2.267 179.851 177.584 0.000 0.000 1.181 105 A CA 2.336 54.375 52.037 0.003 0.000 0.627 105 A CB -0.614 18.389 19.000 0.005 0.000 0.818 105 A HN 0.678 nan 8.150 nan 0.000 0.445 106 Q N -0.721 119.076 119.800 -0.004 0.000 2.119 106 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 106 Q C 1.025 177.023 176.000 -0.004 0.000 0.972 106 Q CA 1.842 57.642 55.803 -0.006 0.000 0.847 106 Q CB -0.108 28.624 28.738 -0.010 0.000 0.903 106 Q HN 0.622 nan 8.270 nan 0.000 0.433 107 D N -0.172 120.226 120.400 -0.003 0.000 2.162 107 D HA -0.089 4.551 4.640 0.000 0.000 0.205 107 D C 2.004 178.305 176.300 0.002 0.000 0.964 107 D CA 1.511 55.510 54.000 -0.002 0.000 0.847 107 D CB -0.237 40.561 40.800 -0.002 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.481 115.221 115.700 0.004 0.000 2.522 108 S HA 0.160 4.630 4.470 0.000 0.000 0.227 108 S C 1.918 176.524 174.600 0.009 0.000 0.986 108 S CA 0.970 59.175 58.200 0.009 0.000 0.929 108 S CB -0.070 63.138 63.200 0.014 0.000 0.769 108 S HN 0.321 nan 8.310 nan 0.000 0.529 109 G N 0.540 109.344 108.800 0.006 0.000 2.196 109 G HA2 -0.280 3.680 3.960 0.000 0.000 0.268 109 G HA3 -0.280 3.680 3.960 0.000 0.000 0.268 109 G C 0.157 175.063 174.900 0.010 0.000 0.975 109 G CA 0.448 45.552 45.100 0.006 0.000 0.648 109 G HN 0.798 nan 8.290 nan 0.000 0.538 110 V N 2.008 121.931 119.914 0.015 0.000 2.530 110 V HA 0.396 4.516 4.120 0.000 0.000 0.282 110 V C -1.475 174.628 176.094 0.015 0.000 1.048 110 V CA -1.413 60.899 62.300 0.021 0.000 0.997 110 V CB 1.308 33.150 31.823 0.032 0.000 0.987 110 V HN 0.101 nan 8.190 nan 0.000 0.477 111 P HA 0.185 nan 4.420 nan 0.000 0.267 111 P C -0.822 176.484 177.300 0.010 0.000 1.205 111 P CA 0.073 63.180 63.100 0.012 0.000 0.765 111 P CB 0.556 32.263 31.700 0.011 0.000 0.828 112 V N 3.142 123.064 119.914 0.014 0.000 2.409 112 V HA 0.593 4.713 4.120 0.000 0.000 0.291 112 V C 0.252 176.368 176.094 0.037 0.000 1.020 112 V CA -0.925 61.385 62.300 0.015 0.000 0.848 112 V CB 1.492 33.327 31.823 0.020 0.000 0.990 112 V HN 0.597 nan 8.190 nan 0.000 0.430 113 A N 4.480 127.314 122.820 0.023 0.000 2.289 113 A HA 0.661 4.981 4.320 0.000 0.000 0.298 113 A C -0.668 176.957 177.584 0.068 0.000 1.208 113 A CA -0.273 51.789 52.037 0.041 0.000 0.845 113 A CB 0.111 19.111 19.000 0.002 0.000 1.125 113 A HN 0.793 nan 8.150 nan 0.000 0.517 114 F N 3.736 123.665 119.950 -0.036 0.000 2.499 114 F HA 0.481 5.009 4.527 0.000 0.000 0.353 114 F C 1.037 176.817 175.800 -0.033 0.000 1.196 114 F CA -0.346 57.632 58.000 -0.036 0.000 1.244 114 F CB 0.344 39.325 39.000 -0.031 0.000 1.577 114 F HN 0.507 nan 8.300 nan 0.000 0.614 115 G N 5.067 113.667 108.800 -0.333 0.000 4.464 115 G HA2 0.444 4.404 3.960 0.000 0.000 0.297 115 G HA3 0.444 4.404 3.960 0.000 0.000 0.297 115 G C -1.135 173.506 174.900 -0.432 0.000 1.342 115 G CA -0.287 44.644 45.100 -0.283 0.000 1.335 115 G HN 0.344 nan 8.290 nan 0.000 0.609 116 V N 1.548 120.978 119.914 -0.806 0.000 2.357 116 V HA 0.387 4.507 4.120 0.000 0.000 0.284 116 V C 0.343 176.241 176.094 -0.326 0.000 1.018 116 V CA -0.975 60.935 62.300 -0.650 0.000 0.841 116 V CB 1.522 32.797 31.823 -0.915 0.000 0.991 116 V HN 0.272 nan 8.190 nan 0.000 0.437 117 L N 4.658 125.794 121.223 -0.145 0.000 2.416 117 L HA 0.452 4.792 4.340 0.000 0.000 0.272 117 L C 0.467 177.359 176.870 0.037 0.000 1.161 117 L CA 0.168 54.994 54.840 -0.023 0.000 0.845 117 L CB 1.166 43.221 42.059 -0.007 0.000 1.119 117 L HN 0.837 nan 8.230 nan 0.000 0.464 118 T N -1.534 113.090 114.554 0.117 0.000 3.209 118 T HA 0.333 4.683 4.350 0.000 0.000 0.366 118 T C -0.049 174.800 174.700 0.247 0.000 1.293 118 T CA -0.833 61.406 62.100 0.231 0.000 1.417 118 T CB 0.612 69.620 68.868 0.234 0.000 1.013 118 T HN 0.672 nan 8.240 nan 0.000 0.572 119 T N -0.843 113.817 114.554 0.176 0.000 2.922 119 T HA 0.572 4.922 4.350 0.000 0.000 0.281 119 T C 0.576 175.237 174.700 -0.065 0.000 1.005 119 T CA -0.810 61.323 62.100 0.055 0.000 0.982 119 T CB 1.813 70.698 68.868 0.029 0.000 1.158 119 T HN 0.131 nan 8.240 nan 0.000 0.566 120 E N 0.253 120.391 120.200 -0.102 0.000 2.307 120 E HA 0.173 4.523 4.350 0.000 0.000 0.195 120 E C 0.842 177.371 176.600 -0.119 0.000 0.975 120 E CA 0.380 56.674 56.400 -0.176 0.000 0.878 120 E CB 0.350 29.967 29.700 -0.139 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.654 115.006 115.700 -0.066 0.000 2.627 121 S HA 0.387 4.857 4.470 0.000 0.000 0.283 121 S C 0.791 175.376 174.600 -0.025 0.000 1.127 121 S CA -0.703 57.469 58.200 -0.046 0.000 0.863 121 S CB 1.082 64.259 63.200 -0.038 0.000 1.121 121 S HN -0.149 nan 8.310 nan 0.000 0.479 122 I N 1.157 121.713 120.570 -0.024 0.000 2.286 122 I HA -0.067 4.103 4.170 0.000 0.000 0.248 122 I C 2.659 178.778 176.117 0.004 0.000 1.115 122 I CA 1.741 63.033 61.300 -0.013 0.000 1.392 122 I CB -0.900 37.078 38.000 -0.037 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.259 121.457 120.200 -0.004 0.000 2.065 123 E HA -0.307 4.043 4.350 0.000 0.000 0.201 123 E C 2.156 178.764 176.600 0.014 0.000 1.016 123 E CA 2.011 58.414 56.400 0.005 0.000 0.818 123 E CB -0.324 29.373 29.700 -0.003 0.000 0.749 123 E HN 0.583 nan 8.360 nan 0.000 0.453 124 Q N -0.490 119.314 119.800 0.007 0.000 2.119 124 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 124 Q C 2.265 178.279 176.000 0.023 0.000 0.972 124 Q CA 1.310 57.120 55.803 0.011 0.000 0.847 124 Q CB -0.236 28.505 28.738 0.004 0.000 0.903 124 Q HN 0.449 nan 8.270 nan 0.000 0.433 125 A N 1.359 124.195 122.820 0.027 0.000 1.883 125 A HA -0.190 4.130 4.320 0.000 0.000 0.217 125 A C 2.020 179.635 177.584 0.050 0.000 1.186 125 A CA 1.253 53.313 52.037 0.038 0.000 0.624 125 A CB -0.630 18.396 19.000 0.044 0.000 0.822 125 A HN 0.293 nan 8.150 nan 0.000 0.444 126 I N 0.042 120.650 120.570 0.064 0.000 2.335 126 I HA -0.247 3.923 4.170 0.000 0.000 0.251 126 I C 2.165 178.312 176.117 0.049 0.000 1.129 126 I CA 1.641 62.988 61.300 0.078 0.000 1.402 126 I CB -1.619 36.435 38.000 0.091 0.000 1.069 126 I HN 0.482 nan 8.210 nan 0.000 0.424 127 E N 0.765 120.986 120.200 0.036 0.000 2.204 127 E HA -0.163 4.187 4.350 0.000 0.000 0.194 127 E C 1.986 178.599 176.600 0.022 0.000 0.989 127 E CA 0.853 57.269 56.400 0.026 0.000 0.824 127 E CB -0.000 29.712 29.700 0.020 0.000 0.756 127 E HN 0.483 nan 8.360 nan 0.000 0.477 128 R N -0.504 120.009 120.500 0.023 0.000 2.362 128 R HA 0.225 4.565 4.340 0.000 0.000 0.227 128 R C 0.824 177.130 176.300 0.010 0.000 0.905 128 R CA 0.233 56.343 56.100 0.016 0.000 1.067 128 R CB 0.845 31.155 30.300 0.018 0.000 1.078 128 R HN -0.072 nan 8.270 nan 0.000 0.516 129 A N 0.631 123.461 122.820 0.016 0.000 2.684 129 A HA 0.449 4.769 4.320 0.000 0.000 0.288 129 A C 0.742 178.328 177.584 0.003 0.000 1.337 129 A CA 0.215 52.258 52.037 0.009 0.000 0.946 129 A CB -0.026 18.988 19.000 0.023 0.000 1.093 129 A HN 0.299 nan 8.150 nan 0.000 0.543 130 G N -0.660 108.142 108.800 0.003 0.000 2.245 130 G HA2 -0.029 3.931 3.960 0.000 0.000 0.130 130 G HA3 -0.029 3.931 3.960 0.000 0.000 0.130 130 G C 0.252 175.155 174.900 0.005 0.000 1.040 130 G CA 0.582 45.682 45.100 -0.000 0.000 0.713 130 G HN 1.380 nan 8.290 nan 0.000 0.488 131 T N -3.200 111.360 114.554 0.010 0.000 2.442 131 T HA 0.509 4.859 4.350 0.000 0.000 0.196 131 T C 1.581 176.288 174.700 0.011 0.000 0.744 131 T CA 0.671 62.778 62.100 0.012 0.000 1.320 131 T CB 0.388 69.267 68.868 0.019 0.000 1.899 131 T HN 0.064 nan 8.240 nan 0.000 0.464 132 K N 1.425 121.833 120.400 0.012 0.000 2.077 132 K HA -0.039 4.281 4.320 0.000 0.000 0.213 132 K C 1.836 178.441 176.600 0.010 0.000 1.051 132 K CA 1.775 58.068 56.287 0.010 0.000 0.929 132 K CB -0.595 31.911 32.500 0.011 0.000 0.715 132 K HN 0.595 nan 8.250 nan 0.000 0.451 133 A N 1.106 123.932 122.820 0.011 0.000 2.797 133 A HA 0.416 4.736 4.320 0.000 0.000 0.287 133 A C 0.703 178.293 177.584 0.009 0.000 1.369 133 A CA 0.337 52.381 52.037 0.011 0.000 0.968 133 A CB -0.726 18.282 19.000 0.013 0.000 1.069 133 A HN 0.436 nan 8.150 nan 0.000 0.571 134 G N 0.408 109.212 108.800 0.007 0.000 2.569 134 G HA2 -0.253 3.707 3.960 0.000 0.000 0.259 134 G HA3 -0.253 3.707 3.960 0.000 0.000 0.259 134 G C -0.219 174.682 174.900 0.002 0.000 1.263 134 G CA 0.052 45.154 45.100 0.004 0.000 0.928 134 G HN 0.846 nan 8.290 nan 0.000 0.572 135 N N 0.424 119.122 118.700 -0.003 0.000 2.617 135 N HA 0.271 5.011 4.740 0.000 0.000 0.263 135 N C 1.115 176.616 175.510 -0.014 0.000 1.074 135 N CA -0.487 52.558 53.050 -0.009 0.000 0.841 135 N CB 1.187 39.667 38.487 -0.012 0.000 1.221 135 N HN 0.559 nan 8.380 nan 0.000 0.529 136 K N 1.209 121.600 120.400 -0.015 0.000 2.281 136 K HA -0.100 4.220 4.320 0.000 0.000 0.203 136 K C 1.492 178.069 176.600 -0.039 0.000 1.046 136 K CA 1.211 57.485 56.287 -0.021 0.000 0.938 136 K CB 0.044 32.530 32.500 -0.024 0.000 0.737 136 K HN 0.626 nan 8.250 nan 0.000 0.458 137 G N 1.160 109.932 108.800 -0.046 0.000 2.511 137 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 137 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 137 G C 1.604 176.475 174.900 -0.048 0.000 1.218 137 G CA 1.127 46.192 45.100 -0.060 0.000 0.788 137 G HN 0.374 nan 8.290 nan 0.000 0.560 138 A N 0.401 123.200 122.820 -0.034 0.000 1.972 138 A HA -0.029 4.291 4.320 0.000 0.000 0.219 138 A C 2.170 179.742 177.584 -0.020 0.000 1.169 138 A CA 2.083 54.104 52.037 -0.026 0.000 0.635 138 A CB -0.408 18.580 19.000 -0.019 0.000 0.810 138 A HN 0.557 nan 8.150 nan 0.000 0.446 139 E N -0.105 120.085 120.200 -0.017 0.000 2.072 139 E HA -0.062 4.288 4.350 0.000 0.000 0.190 139 E C 2.108 178.703 176.600 -0.008 0.000 0.982 139 E CA 0.893 57.289 56.400 -0.008 0.000 0.803 139 E CB -0.248 29.452 29.700 -0.001 0.000 0.755 139 E HN 0.513 nan 8.360 nan 0.000 0.453 140 A N 1.321 124.130 122.820 -0.018 0.000 1.930 140 A HA -0.062 4.258 4.320 0.000 0.000 0.217 140 A C 2.400 179.970 177.584 -0.024 0.000 1.175 140 A CA 1.668 53.694 52.037 -0.019 0.000 0.627 140 A CB -0.734 18.238 19.000 -0.047 0.000 0.815 140 A HN 0.416 nan 8.150 nan 0.000 0.443 141 A N -0.535 122.265 122.820 -0.033 0.000 1.883 141 A HA -0.054 4.266 4.320 0.000 0.000 0.217 141 A C 2.029 179.602 177.584 -0.018 0.000 1.186 141 A CA 1.801 53.819 52.037 -0.032 0.000 0.624 141 A CB -0.561 18.417 19.000 -0.036 0.000 0.822 141 A HN 0.396 nan 8.150 nan 0.000 0.444 142 L N 0.376 121.591 121.223 -0.013 0.000 2.027 142 L HA -0.127 4.213 4.340 0.000 0.000 0.206 142 L C 2.988 179.857 176.870 -0.002 0.000 1.074 142 L CA 2.563 57.400 54.840 -0.006 0.000 0.745 142 L CB -1.329 40.727 42.059 -0.004 0.000 0.898 142 L HN 0.659 nan 8.230 nan 0.000 0.433 143 T N -3.607 110.948 114.554 0.001 0.000 2.929 143 T HA -0.118 4.232 4.350 0.000 0.000 0.271 143 T C 1.882 176.585 174.700 0.005 0.000 1.085 143 T CA 0.936 63.040 62.100 0.006 0.000 1.125 143 T CB -0.471 68.406 68.868 0.014 0.000 0.874 143 T HN 0.245 nan 8.240 nan 0.000 0.494 144 A N 2.101 124.921 122.820 0.000 0.000 1.841 144 A HA 0.166 4.486 4.320 0.000 0.000 0.214 144 A C 2.418 180.003 177.584 0.002 0.000 1.195 144 A CA 1.355 53.391 52.037 -0.001 0.000 0.611 144 A CB -0.959 18.034 19.000 -0.011 0.000 0.835 144 A HN 0.508 nan 8.150 nan 0.000 0.443 145 L N -0.759 120.464 121.223 -0.000 0.000 1.971 145 L HA -0.270 4.070 4.340 0.000 0.000 0.215 145 L C 2.722 179.594 176.870 0.004 0.000 1.072 145 L CA 2.139 56.980 54.840 0.002 0.000 0.758 145 L CB -0.742 41.317 42.059 0.001 0.000 0.889 145 L HN 0.610 nan 8.230 nan 0.000 0.433 146 E N -0.215 119.987 120.200 0.003 0.000 2.097 146 E HA -0.285 4.065 4.350 0.000 0.000 0.196 146 E C 2.359 178.962 176.600 0.004 0.000 1.000 146 E CA 1.458 57.860 56.400 0.003 0.000 0.804 146 E CB 0.050 29.752 29.700 0.003 0.000 0.740 146 E HN 0.286 nan 8.360 nan 0.000 0.454 147 M N 0.384 119.987 119.600 0.005 0.000 2.108 147 M HA -0.170 4.310 4.480 0.000 0.000 0.261 147 M C 2.342 178.646 176.300 0.007 0.000 1.066 147 M CA 1.283 56.587 55.300 0.006 0.000 1.107 147 M CB -0.846 31.759 32.600 0.007 0.000 1.356 147 M HN 0.257 nan 8.290 nan 0.000 0.406 148 I N 0.574 121.149 120.570 0.008 0.000 2.113 148 I HA -0.395 3.775 4.170 0.000 0.000 0.242 148 I C 1.988 178.109 176.117 0.007 0.000 1.064 148 I CA 1.445 62.750 61.300 0.009 0.000 1.320 148 I CB -0.655 37.352 38.000 0.012 0.000 1.028 148 I HN 0.337 nan 8.210 nan 0.000 0.406 149 N N 0.371 119.074 118.700 0.006 0.000 2.142 149 N HA -0.109 4.631 4.740 0.000 0.000 0.186 149 N C 1.880 177.392 175.510 0.003 0.000 1.023 149 N CA 1.075 54.127 53.050 0.004 0.000 0.852 149 N CB -0.688 37.801 38.487 0.003 0.000 0.998 149 N HN 0.144 nan 8.380 nan 0.000 0.424 150 V N 1.650 121.566 119.914 0.003 0.000 2.282 150 V HA -0.224 3.896 4.120 0.000 0.000 0.249 150 V C 2.342 178.438 176.094 0.002 0.000 1.057 150 V CA 1.399 63.701 62.300 0.002 0.000 1.032 150 V CB -0.601 31.224 31.823 0.002 0.000 0.645 150 V HN 0.246 nan 8.190 nan 0.000 0.447 151 L N -0.405 120.820 121.223 0.003 0.000 1.988 151 L HA -0.192 4.148 4.340 0.000 0.000 0.207 151 L C 2.615 179.487 176.870 0.003 0.000 1.071 151 L CA 2.083 56.925 54.840 0.003 0.000 0.744 151 L CB -0.684 41.378 42.059 0.005 0.000 0.893 151 L HN 0.271 nan 8.230 nan 0.000 0.433 152 K N 0.647 121.049 120.400 0.003 0.000 2.189 152 K HA -0.228 4.092 4.320 0.000 0.000 0.207 152 K C 1.399 178.000 176.600 0.002 0.000 1.046 152 K CA 1.517 57.806 56.287 0.003 0.000 0.928 152 K CB -0.123 32.379 32.500 0.003 0.000 0.720 152 K HN 0.326 nan 8.250 nan 0.000 0.458 153 A N 1.170 123.991 122.820 0.002 0.000 2.324 153 A HA 0.241 4.561 4.320 0.000 0.000 0.240 153 A C 0.122 177.706 177.584 0.000 0.000 1.347 153 A CA -0.006 52.031 52.037 0.001 0.000 1.036 153 A CB -0.811 18.190 19.000 0.001 0.000 0.917 153 A HN 0.390 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494