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 1d0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 R N 0.266 120.775 120.500 0.016 0.000 2.474 2 R HA 0.805 5.145 4.340 0.000 0.000 0.295 2 R C 0.239 176.549 176.300 0.016 0.000 0.980 2 R CA -0.514 55.594 56.100 0.012 0.000 0.934 2 R CB 1.448 31.754 30.300 0.009 0.000 1.101 2 R HN 0.589 nan 8.270 nan 0.000 0.469 3 S N 1.271 116.978 115.700 0.013 0.000 2.745 3 S HA 0.275 4.745 4.470 0.000 0.000 0.292 3 S C 0.847 175.459 174.600 0.020 0.000 1.133 3 S CA -0.731 57.479 58.200 0.017 0.000 0.998 3 S CB 0.762 63.972 63.200 0.017 0.000 1.087 3 S HN 0.414 nan 8.310 nan 0.000 0.551 4 L N 0.996 122.236 121.223 0.028 0.000 2.127 4 L HA 0.016 4.356 4.340 0.000 0.000 0.211 4 L C 2.857 179.745 176.870 0.030 0.000 1.089 4 L CA 2.181 57.042 54.840 0.035 0.000 0.757 4 L CB -1.335 40.757 42.059 0.055 0.000 0.899 4 L HN 0.962 nan 8.230 nan 0.000 0.434 5 A N -0.604 122.232 122.820 0.027 0.000 1.930 5 A HA -0.188 4.132 4.320 0.000 0.000 0.217 5 A C 2.020 179.607 177.584 0.006 0.000 1.175 5 A CA 2.047 54.095 52.037 0.019 0.000 0.627 5 A CB -0.640 18.371 19.000 0.017 0.000 0.815 5 A HN 0.606 nan 8.150 nan 0.000 0.443 6 N N -1.255 117.446 118.700 0.001 0.000 2.325 6 N HA 0.425 5.165 4.740 0.000 0.000 0.182 6 N C -0.015 175.478 175.510 -0.028 0.000 1.088 6 N CA 0.412 53.456 53.050 -0.010 0.000 0.879 6 N CB 0.454 38.937 38.487 -0.007 0.000 0.983 6 N HN 0.475 nan 8.380 nan 0.000 0.471 7 A N 0.807 123.609 122.820 -0.030 0.000 2.589 7 A HA 0.490 4.810 4.320 0.000 0.000 0.296 7 A C -2.818 174.733 177.584 -0.055 0.000 1.062 7 A CA -1.270 50.723 52.037 -0.073 0.000 0.686 7 A CB 1.268 20.220 19.000 -0.080 0.000 1.282 7 A HN -0.190 nan 8.150 nan 0.000 0.404 8 P HA 0.413 nan 4.420 nan 0.000 0.274 8 P C -0.550 176.806 177.300 0.092 0.000 1.237 8 P CA -0.079 63.015 63.100 -0.009 0.000 0.793 8 P CB 0.558 32.240 31.700 -0.029 0.000 0.977 9 I N 1.762 122.402 120.570 0.117 0.000 2.416 9 I HA 0.139 4.309 4.170 0.000 0.000 0.288 9 I C 1.073 177.291 176.117 0.169 0.000 1.051 9 I CA -0.507 60.873 61.300 0.133 0.000 1.375 9 I CB 0.465 38.521 38.000 0.093 0.000 1.407 9 I HN 0.266 nan 8.210 nan 0.000 0.516 10 M N 8.394 128.071 119.600 0.127 0.000 2.162 10 M HA 0.322 4.802 4.480 0.000 0.000 0.356 10 M C -0.819 175.457 176.300 -0.040 0.000 1.303 10 M CA 0.248 55.528 55.300 -0.035 0.000 1.116 10 M CB 0.211 32.612 32.600 -0.331 0.000 1.632 10 M HN 0.267 nan 8.290 nan 0.000 0.469 11 I N 7.776 128.303 120.570 -0.071 0.000 2.359 11 I HA 0.302 4.472 4.170 0.000 0.000 0.284 11 I C -0.915 175.037 176.117 -0.275 0.000 1.018 11 I CA -0.358 60.872 61.300 -0.117 0.000 1.173 11 I CB 0.109 38.061 38.000 -0.080 0.000 1.326 11 I HN 0.682 nan 8.210 nan 0.000 0.462 12 L N 6.680 127.810 121.223 -0.155 0.000 2.296 12 L HA 0.493 4.834 4.340 0.000 0.000 0.286 12 L C 0.047 176.876 176.870 -0.068 0.000 1.023 12 L CA -0.407 54.381 54.840 -0.088 0.000 0.812 12 L CB 1.327 43.403 42.059 0.028 0.000 1.223 12 L HN 0.504 nan 8.230 nan 0.000 0.421 13 N N 2.139 120.808 118.700 -0.052 0.000 2.354 13 N HA 0.367 5.107 4.740 0.000 0.000 0.287 13 N C -0.030 175.519 175.510 0.066 0.000 1.016 13 N CA -0.252 52.794 53.050 -0.006 0.000 0.871 13 N CB 2.707 41.158 38.487 -0.060 0.000 1.299 13 N HN 0.752 nan 8.380 nan 0.000 0.482 14 G N 1.748 110.579 108.800 0.052 0.000 2.494 14 G HA2 0.304 4.264 3.960 0.000 0.000 0.270 14 G HA3 0.304 4.264 3.960 0.000 0.000 0.270 14 G C -2.467 172.426 174.900 -0.012 0.000 1.423 14 G CA -0.773 44.358 45.100 0.052 0.000 1.055 14 G HN 0.278 nan 8.290 nan 0.000 0.536 15 P HA 0.070 nan 4.420 nan 0.000 0.269 15 P C -0.228 176.991 177.300 -0.134 0.000 1.209 15 P CA 0.097 63.098 63.100 -0.165 0.000 0.776 15 P CB 0.829 32.297 31.700 -0.386 0.000 0.876 16 N N 0.069 118.709 118.700 -0.099 0.000 2.955 16 N HA -0.164 4.576 4.740 0.000 0.000 0.230 16 N C 0.970 176.419 175.510 -0.102 0.000 0.891 16 N CA 0.902 53.891 53.050 -0.102 0.000 1.002 16 N CB -1.720 36.687 38.487 -0.133 0.000 1.063 16 N HN 0.423 nan 8.380 nan 0.000 0.601 17 L N 1.719 122.904 121.223 -0.063 0.000 2.395 17 L HA -0.023 4.317 4.340 0.000 0.000 0.218 17 L C 2.149 179.022 176.870 0.005 0.000 1.130 17 L CA 0.941 55.760 54.840 -0.034 0.000 0.826 17 L CB -0.362 41.711 42.059 0.024 0.000 0.941 17 L HN 0.328 nan 8.230 nan 0.000 0.451 18 N N 1.219 119.929 118.700 0.016 0.000 2.272 18 N HA -0.218 4.522 4.740 0.000 0.000 0.185 18 N C 1.427 176.940 175.510 0.005 0.000 1.014 18 N CA 1.388 54.457 53.050 0.031 0.000 0.870 18 N CB -0.394 38.117 38.487 0.041 0.000 0.975 18 N HN 0.409 nan 8.380 nan 0.000 0.433 19 L N 0.381 121.589 121.223 -0.025 0.000 2.629 19 L HA 0.247 4.587 4.340 0.000 0.000 0.230 19 L C 0.424 177.268 176.870 -0.042 0.000 1.151 19 L CA -0.642 54.178 54.840 -0.034 0.000 0.924 19 L CB -0.231 41.798 42.059 -0.049 0.000 1.137 19 L HN 0.056 nan 8.230 nan 0.000 0.457 20 L N 1.080 122.280 121.223 -0.039 0.000 2.540 20 L HA 0.198 4.538 4.340 0.000 0.000 0.276 20 L C 1.229 178.103 176.870 0.007 0.000 1.212 20 L CA 1.555 56.382 54.840 -0.021 0.000 0.893 20 L CB 0.478 42.547 42.059 0.017 0.000 1.138 20 L HN 0.341 nan 8.230 nan 0.000 0.491 21 G N 2.575 111.392 108.800 0.028 0.000 2.258 21 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 21 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 21 G C 0.867 175.780 174.900 0.022 0.000 1.006 21 G CA 0.503 45.621 45.100 0.030 0.000 0.620 21 G HN 0.619 nan 8.290 nan 0.000 0.511 22 Q N -0.175 119.631 119.800 0.010 0.000 2.376 22 Q HA 0.165 4.505 4.340 0.000 0.000 0.206 22 Q C 1.316 177.324 176.000 0.014 0.000 0.921 22 Q CA 0.938 56.746 55.803 0.008 0.000 0.911 22 Q CB 0.302 29.038 28.738 -0.002 0.000 1.032 22 Q HN 0.627 nan 8.270 nan 0.000 0.510 23 R N 0.034 120.544 120.500 0.016 0.000 2.795 23 R HA 0.232 4.573 4.340 0.000 0.000 0.275 23 R C -1.161 175.189 176.300 0.082 0.000 0.981 23 R CA -0.649 55.469 56.100 0.031 0.000 0.917 23 R CB 0.535 30.835 30.300 0.001 0.000 1.202 23 R HN 0.020 nan 8.270 nan 0.000 0.469 24 Q N 0.630 120.485 119.800 0.093 0.000 2.439 24 Q HA -0.142 4.198 4.340 0.000 0.000 0.361 24 Q C -1.795 174.300 176.000 0.159 0.000 1.408 24 Q CA 0.473 56.357 55.803 0.136 0.000 1.052 24 Q CB -1.032 27.834 28.738 0.213 0.000 1.233 24 Q HN 0.532 nan 8.270 nan 0.000 0.347 25 P HA -0.224 nan 4.420 nan 0.000 0.219 25 P C 0.979 178.316 177.300 0.061 0.000 1.150 25 P CA 1.592 64.743 63.100 0.086 0.000 0.814 25 P CB 0.088 31.821 31.700 0.055 0.000 0.787 26 E N -0.115 120.111 120.200 0.043 0.000 2.110 26 E HA -0.143 4.207 4.350 0.000 0.000 0.193 26 E C 1.919 178.509 176.600 -0.017 0.000 0.988 26 E CA 1.059 57.467 56.400 0.014 0.000 0.804 26 E CB -0.983 28.724 29.700 0.011 0.000 0.745 26 E HN 0.234 nan 8.360 nan 0.000 0.458 27 I N -0.724 119.830 120.570 -0.028 0.000 2.385 27 I HA -0.123 4.047 4.170 0.000 0.000 0.244 27 I C 1.617 177.553 176.117 -0.303 0.000 1.089 27 I CA 0.780 61.975 61.300 -0.176 0.000 1.410 27 I CB 0.017 37.903 38.000 -0.191 0.000 1.117 27 I HN 0.023 nan 8.210 nan 0.000 0.429 28 Y N 0.924 121.245 120.300 0.034 0.000 2.478 28 Y HA 0.357 4.907 4.550 0.000 0.000 0.261 28 Y C 1.302 177.224 175.900 0.038 0.000 1.127 28 Y CA 0.454 58.580 58.100 0.044 0.000 1.288 28 Y CB 0.121 38.609 38.460 0.047 0.000 1.084 28 Y HN 0.240 nan 8.280 nan 0.000 0.530 29 G N 0.160 109.040 108.800 0.133 0.000 2.728 29 G HA2 -0.213 3.747 3.960 0.000 0.000 0.294 29 G HA3 -0.213 3.747 3.960 0.000 0.000 0.294 29 G C 0.528 175.478 174.900 0.084 0.000 1.342 29 G CA -0.096 45.056 45.100 0.086 0.000 0.866 29 G HN 0.448 nan 8.290 nan 0.000 0.534 30 S N -0.925 114.807 115.700 0.052 0.000 2.559 30 S HA 0.318 4.788 4.470 0.000 0.000 0.226 30 S C 0.239 174.854 174.600 0.025 0.000 1.000 30 S CA 0.712 58.935 58.200 0.038 0.000 0.948 30 S CB 0.440 63.656 63.200 0.026 0.000 0.870 30 S HN 0.663 nan 8.310 nan 0.000 0.497 31 D N 3.686 124.101 120.400 0.026 0.000 2.399 31 D HA 0.268 4.908 4.640 0.000 0.000 0.241 31 D C 0.758 177.063 176.300 0.008 0.000 1.133 31 D CA 0.618 54.622 54.000 0.008 0.000 0.890 31 D CB 1.511 42.314 40.800 0.004 0.000 1.201 31 D HN 0.507 nan 8.370 nan 0.000 0.432 32 T N -1.207 113.338 114.554 -0.016 0.000 2.884 32 T HA 0.216 4.567 4.350 0.000 0.000 0.277 32 T C 1.179 175.857 174.700 -0.037 0.000 0.976 32 T CA -0.789 61.300 62.100 -0.019 0.000 0.956 32 T CB 0.811 69.662 68.868 -0.028 0.000 1.113 32 T HN 0.103 nan 8.240 nan 0.000 0.554 33 L N 0.798 122.008 121.223 -0.021 0.000 2.217 33 L HA 0.230 4.570 4.340 0.000 0.000 0.211 33 L C 2.737 179.513 176.870 -0.156 0.000 1.107 33 L CA 1.837 56.668 54.840 -0.015 0.000 0.783 33 L CB -1.323 40.791 42.059 0.093 0.000 0.919 33 L HN 0.939 nan 8.230 nan 0.000 0.442 34 A N -0.984 121.746 122.820 -0.150 0.000 1.930 34 A HA -0.194 4.126 4.320 0.000 0.000 0.217 34 A C 1.964 179.407 177.584 -0.236 0.000 1.175 34 A CA 1.742 53.646 52.037 -0.222 0.000 0.627 34 A CB -0.566 18.353 19.000 -0.135 0.000 0.815 34 A HN 0.460 nan 8.150 nan 0.000 0.443 35 D N -0.098 120.206 120.400 -0.160 0.000 2.117 35 D HA -0.110 4.531 4.640 0.000 0.000 0.197 35 D C 2.061 178.247 176.300 -0.190 0.000 0.987 35 D CA 1.515 55.431 54.000 -0.140 0.000 0.829 35 D CB -0.348 40.402 40.800 -0.083 0.000 0.961 35 D HN 0.253 nan 8.370 nan 0.000 0.460 36 V N 1.168 120.943 119.914 -0.233 0.000 2.358 36 V HA -0.208 3.912 4.120 0.000 0.000 0.246 36 V C 2.491 178.340 176.094 -0.407 0.000 1.047 36 V CA 1.642 63.760 62.300 -0.304 0.000 1.035 36 V CB -0.460 31.142 31.823 -0.369 0.000 0.658 36 V HN 0.200 nan 8.190 nan 0.000 0.452 37 E N 0.500 120.232 120.200 -0.779 0.000 2.085 37 E HA -0.247 4.103 4.350 0.000 0.000 0.194 37 E C 2.224 178.560 176.600 -0.439 0.000 0.994 37 E CA 1.475 57.214 56.400 -1.102 0.000 0.801 37 E CB -0.251 28.592 29.700 -1.427 0.000 0.743 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 A N 1.005 123.637 122.820 -0.313 0.000 1.902 38 A HA -0.160 4.160 4.320 0.000 0.000 0.217 38 A C 2.215 179.734 177.584 -0.107 0.000 1.181 38 A CA 1.228 53.163 52.037 -0.171 0.000 0.623 38 A CB -0.677 18.242 19.000 -0.135 0.000 0.818 38 A HN 0.332 nan 8.150 nan 0.000 0.443 39 L N -0.886 120.273 121.223 -0.107 0.000 2.046 39 L HA -0.259 4.081 4.340 0.000 0.000 0.208 39 L C 2.731 179.602 176.870 0.001 0.000 1.077 39 L CA 1.343 56.156 54.840 -0.045 0.000 0.747 39 L CB -0.670 41.362 42.059 -0.045 0.000 0.896 39 L HN 0.505 nan 8.230 nan 0.000 0.432 40 C N -1.205 118.098 119.300 0.005 0.000 2.453 40 C HA -0.108 4.353 4.460 0.000 0.000 0.277 40 C C 2.811 177.840 174.990 0.065 0.000 1.262 40 C CA 0.325 59.395 59.018 0.086 0.000 1.718 40 C CB -0.460 27.383 27.740 0.171 0.000 2.031 40 C HN 0.333 nan 8.230 nan 0.000 0.480 41 V N 1.281 121.202 119.914 0.011 0.000 2.332 41 V HA -0.266 3.855 4.120 0.000 0.000 0.248 41 V C 2.512 178.620 176.094 0.023 0.000 1.055 41 V CA 2.254 64.560 62.300 0.011 0.000 1.038 41 V CB -0.700 31.104 31.823 -0.033 0.000 0.651 41 V HN 0.585 nan 8.190 nan 0.000 0.450 42 K N 0.181 120.589 120.400 0.013 0.000 2.026 42 K HA -0.183 4.137 4.320 0.000 0.000 0.208 42 K C 2.207 178.841 176.600 0.057 0.000 1.048 42 K CA 1.635 57.935 56.287 0.022 0.000 0.929 42 K CB -0.373 32.133 32.500 0.010 0.000 0.713 42 K HN 0.419 nan 8.250 nan 0.000 0.439 43 A N 0.850 123.720 122.820 0.083 0.000 1.902 43 A HA -0.085 4.235 4.320 0.000 0.000 0.217 43 A C 2.295 180.002 177.584 0.204 0.000 1.181 43 A CA 1.869 53.992 52.037 0.144 0.000 0.623 43 A CB -0.770 18.314 19.000 0.140 0.000 0.818 43 A HN 0.491 nan 8.150 nan 0.000 0.443 44 A N -0.316 122.592 122.820 0.147 0.000 1.968 44 A HA 0.264 4.584 4.320 0.000 0.000 0.217 44 A C 2.447 180.116 177.584 0.142 0.000 1.169 44 A CA 1.707 53.837 52.037 0.156 0.000 0.638 44 A CB -0.866 18.197 19.000 0.106 0.000 0.812 44 A HN 1.001 nan 8.150 nan 0.000 0.446 45 A N 0.100 122.972 122.820 0.087 0.000 1.933 45 A HA 0.140 4.460 4.320 0.000 0.000 0.218 45 A C 2.411 180.010 177.584 0.025 0.000 1.175 45 A CA 1.898 53.964 52.037 0.048 0.000 0.628 45 A CB -0.930 18.084 19.000 0.024 0.000 0.814 45 A HN 1.093 nan 8.150 nan 0.000 0.444 46 A N -1.601 121.226 122.820 0.012 0.000 2.125 46 A HA -0.153 4.167 4.320 0.000 0.000 0.219 46 A C 1.675 179.078 177.584 -0.302 0.000 1.156 46 A CA 1.355 53.324 52.037 -0.113 0.000 0.671 46 A CB -0.692 18.242 19.000 -0.111 0.000 0.794 46 A HN 0.696 nan 8.150 nan 0.000 0.459 47 H N -1.736 117.350 119.070 0.027 0.000 2.594 47 H HA 0.280 4.836 4.556 0.000 0.000 0.279 47 H C 1.488 176.828 175.328 0.021 0.000 1.042 47 H CA 0.471 56.534 56.048 0.026 0.000 1.177 47 H CB 0.253 30.035 29.762 0.033 0.000 1.524 47 H HN 0.601 nan 8.280 nan 0.000 0.537 48 G N 1.033 109.875 108.800 0.070 0.000 2.143 48 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 48 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 48 G C 0.622 175.558 174.900 0.059 0.000 0.991 48 G CA 0.261 45.391 45.100 0.050 0.000 0.689 48 G HN 0.697 nan 8.290 nan 0.000 0.522 49 G N -1.299 107.550 108.800 0.082 0.000 2.597 49 G HA2 0.959 4.919 3.960 0.000 0.000 0.317 49 G HA3 0.959 4.919 3.960 0.000 0.000 0.317 49 G C -0.036 174.897 174.900 0.055 0.000 1.230 49 G CA 0.558 45.699 45.100 0.068 0.000 0.996 49 G HN 1.308 nan 8.290 nan 0.000 0.490 50 T N -3.049 111.533 114.554 0.046 0.000 2.887 50 T HA 0.748 5.098 4.350 0.000 0.000 0.292 50 T C -0.423 174.313 174.700 0.060 0.000 1.087 50 T CA -0.394 61.731 62.100 0.041 0.000 1.009 50 T CB 1.399 70.278 68.868 0.019 0.000 1.203 50 T HN 1.539 nan 8.240 nan 0.000 0.518 51 V N -1.626 118.329 119.914 0.067 0.000 2.962 51 V HA 0.833 4.953 4.120 0.000 0.000 0.313 51 V C -1.654 174.505 176.094 0.108 0.000 1.099 51 V CA -0.871 61.492 62.300 0.105 0.000 0.971 51 V CB 2.020 33.928 31.823 0.141 0.000 1.028 51 V HN 1.027 nan 8.190 nan 0.000 0.430 52 D N 2.465 122.945 120.400 0.133 0.000 2.446 52 D HA 0.345 4.986 4.640 0.000 0.000 0.251 52 D C -1.422 174.915 176.300 0.062 0.000 1.137 52 D CA -0.281 53.781 54.000 0.103 0.000 0.890 52 D CB 1.057 41.965 40.800 0.181 0.000 1.071 52 D HN 0.543 nan 8.370 nan 0.000 0.528 53 F N 4.012 123.922 119.950 -0.066 0.000 2.411 53 F HA 0.485 5.012 4.527 0.000 0.000 0.355 53 F C 0.023 175.749 175.800 -0.124 0.000 1.117 53 F CA -0.252 57.704 58.000 -0.074 0.000 1.139 53 F CB 0.481 39.446 39.000 -0.058 0.000 1.120 53 F HN 0.171 nan 8.300 nan 0.000 0.493 54 R N 4.255 124.548 120.500 -0.344 0.000 2.740 54 R HA 0.443 4.783 4.340 0.000 0.000 0.273 54 R C -1.534 174.699 176.300 -0.112 0.000 0.998 54 R CA -1.198 54.743 56.100 -0.264 0.000 0.900 54 R CB 2.430 32.311 30.300 -0.698 0.000 1.223 54 R HN 0.506 nan 8.270 nan 0.000 0.466 55 Q N 1.385 121.279 119.800 0.156 0.000 2.345 55 Q HA 0.498 4.838 4.340 0.000 0.000 0.275 55 Q C -1.742 174.485 176.000 0.378 0.000 1.063 55 Q CA -0.275 55.669 55.803 0.235 0.000 0.819 55 Q CB 2.805 31.637 28.738 0.157 0.000 1.356 55 Q HN 0.647 nan 8.270 nan 0.000 0.418 56 S N 2.196 118.053 115.700 0.262 0.000 2.570 56 S HA 0.482 4.952 4.470 0.000 0.000 0.270 56 S C -0.590 174.084 174.600 0.124 0.000 1.149 56 S CA -0.476 57.825 58.200 0.169 0.000 0.837 56 S CB 1.042 64.193 63.200 -0.082 0.000 1.124 56 S HN 0.683 nan 8.310 nan 0.000 0.465 57 N N 1.346 120.124 118.700 0.129 0.000 2.280 57 N HA 0.132 4.872 4.740 0.000 0.000 0.192 57 N C -0.645 174.855 175.510 -0.017 0.000 1.109 57 N CA 0.268 53.321 53.050 0.005 0.000 0.855 57 N CB 0.007 38.429 38.487 -0.108 0.000 0.974 57 N HN 0.578 nan 8.380 nan 0.000 0.482 58 H N 0.576 119.677 119.070 0.052 0.000 2.541 58 H HA 0.089 4.646 4.556 0.000 0.000 0.316 58 H C 0.852 176.082 175.328 -0.164 0.000 1.043 58 H CA -0.195 55.832 56.048 -0.035 0.000 1.232 58 H CB 2.046 31.721 29.762 -0.145 0.000 1.406 58 H HN 0.234 nan 8.280 nan 0.000 0.469 59 E N 3.356 123.403 120.200 -0.255 0.000 2.085 59 E HA -0.147 4.203 4.350 0.000 0.000 0.194 59 E C 1.941 178.326 176.600 -0.359 0.000 0.994 59 E CA 1.318 57.361 56.400 -0.594 0.000 0.801 59 E CB -0.082 29.045 29.700 -0.955 0.000 0.743 59 E HN 0.882 nan 8.360 nan 0.000 0.453 60 G N 0.496 109.142 108.800 -0.257 0.000 2.448 60 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 60 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 60 G C 1.394 176.099 174.900 -0.325 0.000 1.135 60 G CA 0.694 45.646 45.100 -0.246 0.000 0.784 60 G HN 0.396 nan 8.290 nan 0.000 0.543 61 E N -0.022 119.947 120.200 -0.384 0.000 2.072 61 E HA -0.014 4.336 4.350 0.000 0.000 0.191 61 E C 2.426 178.476 176.600 -0.917 0.000 0.985 61 E CA 0.352 56.334 56.400 -0.696 0.000 0.801 61 E CB -0.173 29.061 29.700 -0.776 0.000 0.750 61 E HN 0.427 nan 8.360 nan 0.000 0.452 62 L N 0.183 121.055 121.223 -0.586 0.000 2.046 62 L HA -0.182 4.158 4.340 0.000 0.000 0.208 62 L C 2.500 179.218 176.870 -0.254 0.000 1.077 62 L CA 0.726 55.365 54.840 -0.334 0.000 0.747 62 L CB -0.337 41.635 42.059 -0.146 0.000 0.896 62 L HN 0.113 nan 8.230 nan 0.000 0.432 63 V N -0.217 119.508 119.914 -0.315 0.000 2.295 63 V HA -0.299 3.821 4.120 0.000 0.000 0.246 63 V C 2.146 177.916 176.094 -0.539 0.000 1.049 63 V CA 1.918 63.994 62.300 -0.373 0.000 1.024 63 V CB -0.506 31.106 31.823 -0.353 0.000 0.648 63 V HN 0.445 nan 8.190 nan 0.000 0.447 64 D N -0.953 119.185 120.400 -0.435 0.000 2.123 64 D HA -0.198 4.442 4.640 0.000 0.000 0.196 64 D C 1.944 178.222 176.300 -0.037 0.000 0.992 64 D CA 1.297 55.125 54.000 -0.287 0.000 0.833 64 D CB -0.256 40.416 40.800 -0.214 0.000 0.954 64 D HN 0.525 nan 8.370 nan 0.000 0.455 65 W N 1.020 122.230 121.300 -0.151 0.000 2.388 65 W HA 0.067 4.727 4.660 0.000 0.000 0.294 65 W C 2.380 178.828 176.519 -0.118 0.000 1.212 65 W CA -0.145 57.132 57.345 -0.114 0.000 1.271 65 W CB -1.100 28.295 29.460 -0.109 0.000 1.126 65 W HN 0.021 nan 8.180 nan 0.000 0.535 66 I N -0.755 119.867 120.570 0.086 0.000 2.226 66 I HA -0.333 3.837 4.170 0.000 0.000 0.245 66 I C 2.273 178.479 176.117 0.147 0.000 1.100 66 I CA 1.589 62.924 61.300 0.059 0.000 1.374 66 I CB -0.698 37.317 38.000 0.024 0.000 1.057 66 I HN 0.050 nan 8.210 nan 0.000 0.413 67 H N -0.335 118.763 119.070 0.047 0.000 2.421 67 H HA -0.198 4.358 4.556 0.000 0.000 0.298 67 H C 2.160 177.522 175.328 0.058 0.000 1.087 67 H CA 1.091 57.164 56.048 0.041 0.000 1.330 67 H CB 0.089 29.871 29.762 0.034 0.000 1.388 67 H HN 0.407 nan 8.280 nan 0.000 0.526 68 E N 1.052 121.370 120.200 0.196 0.000 2.106 68 E HA -0.146 4.204 4.350 0.000 0.000 0.192 68 E C 2.417 179.109 176.600 0.154 0.000 0.984 68 E CA 0.664 57.158 56.400 0.157 0.000 0.806 68 E CB -0.006 29.782 29.700 0.147 0.000 0.750 68 E HN 0.455 nan 8.360 nan 0.000 0.458 69 A N 1.453 124.306 122.820 0.055 0.000 1.940 69 A HA -0.215 4.105 4.320 0.000 0.000 0.219 69 A C 2.096 179.773 177.584 0.156 0.000 1.176 69 A CA 1.495 53.554 52.037 0.036 0.000 0.631 69 A CB -0.500 18.430 19.000 -0.116 0.000 0.814 69 A HN 0.213 nan 8.150 nan 0.000 0.446 70 R N -0.454 120.114 120.500 0.114 0.000 2.103 70 R HA -0.156 4.184 4.340 0.000 0.000 0.242 70 R C 1.756 178.108 176.300 0.087 0.000 1.142 70 R CA 1.857 58.010 56.100 0.089 0.000 0.960 70 R CB -0.531 29.810 30.300 0.068 0.000 0.858 70 R HN 0.613 nan 8.270 nan 0.000 0.439 71 L N -0.921 120.363 121.223 0.102 0.000 2.463 71 L HA 0.134 4.474 4.340 0.000 0.000 0.219 71 L C 1.342 178.255 176.870 0.072 0.000 1.088 71 L CA 0.484 55.369 54.840 0.075 0.000 0.849 71 L CB -0.063 42.037 42.059 0.068 0.000 1.012 71 L HN 0.085 nan 8.230 nan 0.000 0.468 72 N N -1.636 117.142 118.700 0.131 0.000 2.210 72 N HA 0.119 4.859 4.740 0.000 0.000 0.203 72 N C -0.267 175.137 175.510 -0.176 0.000 1.175 72 N CA 0.109 53.172 53.050 0.022 0.000 0.894 72 N CB 0.835 39.362 38.487 0.067 0.000 1.041 72 N HN 0.355 nan 8.380 nan 0.000 0.506 73 H N -1.026 118.052 119.070 0.013 0.000 2.834 73 H HA 0.244 4.800 4.556 0.000 0.000 0.369 73 H C 1.024 176.360 175.328 0.014 0.000 1.174 73 H CA -0.942 55.112 56.048 0.011 0.000 1.165 73 H CB 1.353 31.121 29.762 0.009 0.000 1.820 73 H HN 0.037 nan 8.280 nan 0.000 0.558 74 C N -0.622 118.750 119.300 0.119 0.000 2.673 74 C HA 0.700 5.160 4.460 0.000 0.000 0.264 74 C C 1.002 176.034 174.990 0.071 0.000 1.304 74 C CA 0.382 59.443 59.018 0.072 0.000 1.727 74 C CB -1.057 26.709 27.740 0.044 0.000 1.932 74 C HN 0.918 nan 8.230 nan 0.000 0.563 75 G N -0.165 108.690 108.800 0.091 0.000 2.368 75 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 75 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 75 G C -1.859 173.071 174.900 0.051 0.000 1.467 75 G CA -0.716 44.419 45.100 0.058 0.000 0.804 75 G HN 0.234 nan 8.290 nan 0.000 0.535 76 I N 0.465 121.051 120.570 0.026 0.000 2.436 76 I HA 0.443 4.614 4.170 0.000 0.000 0.289 76 I C -0.331 175.788 176.117 0.004 0.000 1.010 76 I CA -1.152 60.151 61.300 0.004 0.000 1.098 76 I CB 2.246 40.242 38.000 -0.007 0.000 1.266 76 I HN 0.200 nan 8.210 nan 0.000 0.434 77 V N 7.383 127.301 119.914 0.006 0.000 2.350 77 V HA 0.432 4.552 4.120 0.000 0.000 0.276 77 V C -0.164 175.911 176.094 -0.033 0.000 1.028 77 V CA -0.451 61.848 62.300 -0.002 0.000 0.860 77 V CB 1.689 33.541 31.823 0.048 0.000 0.990 77 V HN 0.518 nan 8.190 nan 0.000 0.453 78 I N 4.810 125.337 120.570 -0.072 0.000 2.466 78 I HA 0.515 4.685 4.170 0.000 0.000 0.289 78 I C -0.637 175.380 176.117 -0.167 0.000 1.026 78 I CA -0.487 60.764 61.300 -0.082 0.000 1.078 78 I CB 1.771 39.743 38.000 -0.046 0.000 1.249 78 I HN 0.588 nan 8.210 nan 0.000 0.429 79 N N 9.404 128.011 118.700 -0.154 0.000 2.699 79 N HA 0.403 5.144 4.740 0.000 0.000 0.232 79 N C -2.199 173.239 175.510 -0.120 0.000 1.027 79 N CA -2.478 50.433 53.050 -0.231 0.000 0.920 79 N CB 1.260 39.663 38.487 -0.139 0.000 1.148 79 N HN 0.326 nan 8.380 nan 0.000 0.509 80 P HA 0.059 nan 4.420 nan 0.000 0.234 80 P C 0.626 177.921 177.300 -0.009 0.000 1.167 80 P CA 0.638 63.729 63.100 -0.014 0.000 0.763 80 P CB 0.162 31.871 31.700 0.015 0.000 0.835 81 A N 0.745 123.549 122.820 -0.026 0.000 5.395 81 A HA -0.318 4.002 4.320 0.000 0.000 0.324 81 A C 2.066 179.647 177.584 -0.006 0.000 1.813 81 A CA 2.152 54.203 52.037 0.022 0.000 0.714 81 A CB -2.201 16.779 19.000 -0.034 0.000 1.374 81 A HN 0.316 nan 8.150 nan 0.000 0.390 82 A N -3.024 119.750 122.820 -0.077 0.000 1.972 82 A HA 0.105 4.425 4.320 0.000 0.000 0.219 82 A C 1.772 179.356 177.584 -0.000 0.000 1.169 82 A CA 2.447 54.487 52.037 0.003 0.000 0.635 82 A CB -0.721 18.204 19.000 -0.125 0.000 0.810 82 A HN 1.149 nan 8.150 nan 0.000 0.446 83 Y N 1.055 121.361 120.300 0.010 0.000 2.497 83 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 83 Y C 2.731 178.615 175.900 -0.027 0.000 1.137 83 Y CA 0.431 58.530 58.100 -0.002 0.000 1.285 83 Y CB -0.950 37.498 38.460 -0.020 0.000 0.991 83 Y HN 0.292 nan 8.280 nan 0.000 0.556 84 S N -0.810 114.866 115.700 -0.041 0.000 2.370 84 S HA -0.198 4.272 4.470 0.000 0.000 0.226 84 S C 1.499 176.034 174.600 -0.109 0.000 1.033 84 S CA 1.614 59.727 58.200 -0.146 0.000 1.011 84 S CB -0.376 62.629 63.200 -0.326 0.000 0.852 84 S HN 0.611 nan 8.310 nan 0.000 0.457 85 H N 0.594 119.810 119.070 0.244 0.000 2.535 85 H HA 0.138 4.694 4.556 0.000 0.000 0.273 85 H C 2.149 177.722 175.328 0.409 0.000 0.983 85 H CA 1.607 57.807 56.048 0.254 0.000 1.238 85 H CB -0.246 29.669 29.762 0.254 0.000 1.412 85 H HN 0.633 nan 8.280 nan 0.000 0.562 86 T N -3.562 111.271 114.554 0.465 0.000 2.958 86 T HA 0.111 4.461 4.350 0.000 0.000 0.256 86 T C 0.954 175.762 174.700 0.180 0.000 0.983 86 T CA -0.212 62.120 62.100 0.388 0.000 0.924 86 T CB 0.046 69.080 68.868 0.275 0.000 1.136 86 T HN 0.027 nan 8.240 nan 0.000 0.506 87 S N 1.714 117.495 115.700 0.135 0.000 2.592 87 S HA 0.424 4.895 4.470 0.000 0.000 0.305 87 S C 1.238 175.678 174.600 -0.266 0.000 1.118 87 S CA -0.591 57.553 58.200 -0.094 0.000 1.075 87 S CB 0.146 63.291 63.200 -0.091 0.000 1.107 87 S HN 0.265 nan 8.310 nan 0.000 0.503 88 V N 5.227 124.847 119.914 -0.489 0.000 2.490 88 V HA -0.160 3.961 4.120 0.000 0.000 0.250 88 V C 2.715 178.681 176.094 -0.214 0.000 1.061 88 V CA 2.107 64.130 62.300 -0.461 0.000 1.064 88 V CB -1.222 30.346 31.823 -0.425 0.000 0.670 88 V HN 0.882 nan 8.190 nan 0.000 0.461 89 A N 0.101 122.811 122.820 -0.184 0.000 1.908 89 A HA -0.189 4.131 4.320 0.000 0.000 0.218 89 A C 2.201 179.720 177.584 -0.108 0.000 1.181 89 A CA 2.003 53.960 52.037 -0.134 0.000 0.627 89 A CB -0.492 18.412 19.000 -0.160 0.000 0.818 89 A HN 0.510 nan 8.150 nan 0.000 0.445 90 I N -0.919 119.581 120.570 -0.117 0.000 2.286 90 I HA -0.181 3.989 4.170 0.000 0.000 0.245 90 I C 2.420 178.521 176.117 -0.027 0.000 1.104 90 I CA 1.079 62.334 61.300 -0.076 0.000 1.397 90 I CB -0.225 37.736 38.000 -0.064 0.000 1.072 90 I HN 0.437 nan 8.210 nan 0.000 0.417 91 L N 0.934 122.144 121.223 -0.021 0.000 2.012 91 L HA -0.249 4.091 4.340 0.000 0.000 0.210 91 L C 1.868 178.746 176.870 0.014 0.000 1.073 91 L CA 2.091 56.941 54.840 0.018 0.000 0.748 91 L CB -0.763 41.325 42.059 0.049 0.000 0.891 91 L HN 0.156 nan 8.230 nan 0.000 0.431 92 D N 0.044 120.439 120.400 -0.008 0.000 2.144 92 D HA -0.118 4.522 4.640 0.000 0.000 0.200 92 D C 2.246 178.572 176.300 0.044 0.000 0.978 92 D CA 1.457 55.462 54.000 0.010 0.000 0.833 92 D CB -0.280 40.517 40.800 -0.006 0.000 0.961 92 D HN 0.532 nan 8.370 nan 0.000 0.470 93 A N 0.809 123.664 122.820 0.059 0.000 1.883 93 A HA -0.156 4.164 4.320 0.000 0.000 0.217 93 A C 2.368 180.015 177.584 0.105 0.000 1.186 93 A CA 1.073 53.192 52.037 0.136 0.000 0.624 93 A CB -0.891 18.143 19.000 0.056 0.000 0.822 93 A HN 0.224 nan 8.150 nan 0.000 0.444 94 L N -0.246 121.013 121.223 0.059 0.000 2.079 94 L HA -0.207 4.133 4.340 0.000 0.000 0.210 94 L C 1.968 178.865 176.870 0.045 0.000 1.081 94 L CA 1.251 56.121 54.840 0.049 0.000 0.752 94 L CB -0.651 41.429 42.059 0.036 0.000 0.896 94 L HN 0.361 nan 8.230 nan 0.000 0.433 95 N N -0.516 118.208 118.700 0.040 0.000 2.512 95 N HA -0.109 4.631 4.740 0.000 0.000 0.183 95 N C 1.850 177.374 175.510 0.024 0.000 1.073 95 N CA 1.537 54.606 53.050 0.031 0.000 0.911 95 N CB -0.300 38.204 38.487 0.029 0.000 0.964 95 N HN 0.461 nan 8.380 nan 0.000 0.447 96 T N -3.383 111.187 114.554 0.026 0.000 3.051 96 T HA -0.020 4.330 4.350 0.000 0.000 0.269 96 T C 1.116 175.818 174.700 0.002 0.000 1.127 96 T CA 0.166 62.266 62.100 0.000 0.000 1.107 96 T CB -0.366 68.480 68.868 -0.037 0.000 0.898 96 T HN 0.141 nan 8.240 nan 0.000 0.517 97 C N 2.151 121.463 119.300 0.019 0.000 2.653 97 C HA 0.392 4.852 4.460 0.000 0.000 0.291 97 C C 1.231 176.234 174.990 0.022 0.000 1.064 97 C CA -1.065 57.964 59.018 0.019 0.000 1.469 97 C CB -0.215 27.542 27.740 0.028 0.000 1.861 97 C HN 0.356 nan 8.230 nan 0.000 0.434 98 D N 2.419 122.829 120.400 0.017 0.000 2.133 98 D HA -0.104 4.536 4.640 0.000 0.000 0.195 98 D C 1.998 178.309 176.300 0.018 0.000 0.997 98 D CA 2.050 56.061 54.000 0.017 0.000 0.840 98 D CB 0.115 40.923 40.800 0.014 0.000 0.947 98 D HN 0.835 nan 8.370 nan 0.000 0.452 99 G N -0.148 108.663 108.800 0.018 0.000 2.880 99 G HA2 0.014 3.974 3.960 0.000 0.000 0.209 99 G HA3 0.014 3.974 3.960 0.000 0.000 0.209 99 G C 0.593 175.506 174.900 0.022 0.000 1.157 99 G CA -0.331 44.780 45.100 0.018 0.000 0.779 99 G HN 0.133 nan 8.290 nan 0.000 0.539 100 L N 2.021 123.260 121.223 0.026 0.000 2.418 100 L HA 0.366 4.706 4.340 0.000 0.000 0.274 100 L C -2.138 174.748 176.870 0.027 0.000 1.135 100 L CA -2.095 52.764 54.840 0.031 0.000 0.870 100 L CB 0.725 42.807 42.059 0.038 0.000 1.154 100 L HN -0.162 nan 8.230 nan 0.000 0.462 101 P HA 0.111 nan 4.420 nan 0.000 0.264 101 P C -1.307 176.005 177.300 0.020 0.000 1.193 101 P CA 0.090 63.202 63.100 0.020 0.000 0.763 101 P CB 0.704 32.414 31.700 0.017 0.000 0.810 102 V N 4.923 124.847 119.914 0.016 0.000 2.577 102 V HA 0.356 4.476 4.120 0.000 0.000 0.303 102 V C -0.244 175.855 176.094 0.008 0.000 1.042 102 V CA -0.596 61.711 62.300 0.012 0.000 0.872 102 V CB 2.482 34.315 31.823 0.015 0.000 0.998 102 V HN 0.161 nan 8.190 nan 0.000 0.423 103 V N 3.824 123.738 119.914 -0.001 0.000 2.483 103 V HA 0.449 4.569 4.120 0.000 0.000 0.297 103 V C -0.126 175.947 176.094 -0.036 0.000 1.027 103 V CA -0.615 61.681 62.300 -0.006 0.000 0.855 103 V CB 1.854 33.678 31.823 0.002 0.000 0.995 103 V HN 0.963 nan 8.190 nan 0.000 0.424 104 E N 3.815 123.994 120.200 -0.034 0.000 2.249 104 E HA 0.629 4.979 4.350 0.000 0.000 0.280 104 E C -1.578 174.944 176.600 -0.131 0.000 1.016 104 E CA -0.389 55.962 56.400 -0.082 0.000 0.830 104 E CB 1.805 31.497 29.700 -0.014 0.000 1.081 104 E HN 0.478 nan 8.360 nan 0.000 0.395 105 V N 5.281 125.012 119.914 -0.304 0.000 2.577 105 V HA 0.279 4.399 4.120 0.000 0.000 0.303 105 V C -0.777 174.994 176.094 -0.538 0.000 1.042 105 V CA -0.819 61.264 62.300 -0.361 0.000 0.872 105 V CB 1.739 33.212 31.823 -0.584 0.000 0.998 105 V HN 0.710 nan 8.190 nan 0.000 0.423 106 H N 4.823 123.831 119.070 -0.104 0.000 2.505 106 H HA 0.475 5.031 4.556 0.000 0.000 0.338 106 H C 0.739 176.051 175.328 -0.026 0.000 1.057 106 H CA -0.460 55.564 56.048 -0.040 0.000 1.202 106 H CB 2.591 32.341 29.762 -0.020 0.000 1.466 106 H HN 0.522 nan 8.280 nan 0.000 0.499 107 I N 1.478 122.120 120.570 0.121 0.000 2.179 107 I HA -0.200 3.970 4.170 0.000 0.000 0.242 107 I C 1.438 177.537 176.117 -0.030 0.000 1.088 107 I CA 0.944 62.302 61.300 0.097 0.000 1.357 107 I CB 0.009 38.162 38.000 0.255 0.000 1.051 107 I HN 0.424 nan 8.210 nan 0.000 0.409 108 S N 1.139 116.758 115.700 -0.136 0.000 2.632 108 S HA 0.091 4.561 4.470 0.000 0.000 0.267 108 S C 0.219 174.768 174.600 -0.086 0.000 1.276 108 S CA -0.687 57.376 58.200 -0.229 0.000 0.998 108 S CB 1.007 63.964 63.200 -0.406 0.000 0.953 108 S HN 0.232 nan 8.310 nan 0.000 0.547 109 N N 1.517 120.161 118.700 -0.094 0.000 2.555 109 N HA 0.113 4.853 4.740 0.000 0.000 0.244 109 N C 1.122 176.548 175.510 -0.140 0.000 1.114 109 N CA -0.714 52.299 53.050 -0.062 0.000 0.963 109 N CB -0.469 38.007 38.487 -0.019 0.000 1.276 109 N HN 0.774 nan 8.380 nan 0.000 0.510 110 I N 0.093 120.508 120.570 -0.259 0.000 2.530 110 I HA -0.190 3.980 4.170 0.000 0.000 0.257 110 I C 0.947 176.815 176.117 -0.416 0.000 1.179 110 I CA 1.165 62.255 61.300 -0.350 0.000 1.440 110 I CB -0.297 37.434 38.000 -0.448 0.000 1.087 110 I HN 0.336 nan 8.210 nan 0.000 0.440 111 H N 1.512 120.474 119.070 -0.179 0.000 2.559 111 H HA 0.056 4.612 4.556 0.000 0.000 0.273 111 H C 1.135 176.288 175.328 -0.292 0.000 1.000 111 H CA 0.825 56.640 56.048 -0.387 0.000 1.195 111 H CB -0.088 29.483 29.762 -0.318 0.000 1.368 111 H HN 0.673 nan 8.280 nan 0.000 0.592 112 Q N 0.299 120.059 119.800 -0.068 0.000 2.247 112 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 112 Q C 0.647 176.645 176.000 -0.003 0.000 0.872 112 Q CA -0.094 55.693 55.803 -0.026 0.000 0.951 112 Q CB 1.121 29.839 28.738 -0.033 0.000 1.099 112 Q HN 0.320 nan 8.270 nan 0.000 0.501 113 R N 0.387 120.893 120.500 0.010 0.000 2.936 113 R HA 0.298 4.639 4.340 0.000 0.000 0.218 113 R C -0.331 175.892 176.300 -0.128 0.000 1.528 113 R CA -0.877 55.180 56.100 -0.072 0.000 1.005 113 R CB 0.515 30.726 30.300 -0.148 0.000 2.099 113 R HN 0.007 nan 8.270 nan 0.000 0.527 114 E N 1.507 121.483 120.200 -0.375 0.000 2.418 114 E HA -0.019 4.331 4.350 0.000 0.000 0.261 114 E C -1.893 174.203 176.600 -0.841 0.000 1.070 114 E CA -0.852 55.218 56.400 -0.550 0.000 0.931 114 E CB 0.111 29.337 29.700 -0.791 0.000 0.954 114 E HN 0.248 nan 8.360 nan 0.000 0.439 115 P HA -0.188 nan 4.420 nan 0.000 0.217 115 P C 0.770 177.680 177.300 -0.649 0.000 1.148 115 P CA 1.137 63.681 63.100 -0.925 0.000 0.828 115 P CB -0.044 31.428 31.700 -0.380 0.000 0.783 116 F N -0.803 118.940 119.950 -0.345 0.000 2.407 116 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 116 F C 1.718 177.297 175.800 -0.369 0.000 1.097 116 F CA 0.644 58.496 58.000 -0.248 0.000 1.422 116 F CB -1.287 37.615 39.000 -0.163 0.000 1.067 116 F HN -0.250 nan 8.300 nan 0.000 0.539 117 R N -0.108 119.839 120.500 -0.921 0.000 2.299 117 R HA 0.034 4.374 4.340 0.000 0.000 0.197 117 R C 1.401 177.497 176.300 -0.340 0.000 0.971 117 R CA 0.710 56.258 56.100 -0.920 0.000 1.030 117 R CB -0.747 29.087 30.300 -0.777 0.000 0.932 117 R HN 0.567 nan 8.270 nan 0.000 0.477 118 H N -1.257 117.654 119.070 -0.265 0.000 2.502 118 H HA -0.007 4.550 4.556 0.000 0.000 0.283 118 H C 0.603 175.936 175.328 0.008 0.000 1.015 118 H CA 0.177 56.147 56.048 -0.130 0.000 1.298 118 H CB 0.248 30.000 29.762 -0.016 0.000 1.411 118 H HN 0.136 nan 8.280 nan 0.000 0.556 119 H N 0.704 119.829 119.070 0.092 0.000 2.467 119 H HA 0.273 4.829 4.556 0.000 0.000 0.326 119 H C -0.931 174.471 175.328 0.123 0.000 1.094 119 H CA -0.300 55.785 56.048 0.060 0.000 1.253 119 H CB 1.722 31.463 29.762 -0.035 0.000 1.439 119 H HN 0.041 nan 8.280 nan 0.000 0.479 120 S N 4.481 119.790 115.700 -0.652 0.000 2.552 120 S HA 0.182 4.652 4.470 0.000 0.000 0.314 120 S C 0.127 174.318 174.600 -0.681 0.000 1.099 120 S CA -0.641 57.266 58.200 -0.488 0.000 1.070 120 S CB 0.487 63.589 63.200 -0.164 0.000 0.998 120 S HN 0.590 nan 8.310 nan 0.000 0.474 121 Y N 3.402 123.504 120.300 -0.331 0.000 2.242 121 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 121 Y C 2.403 178.278 175.900 -0.042 0.000 1.137 121 Y CA 1.281 59.332 58.100 -0.081 0.000 1.181 121 Y CB -0.441 38.048 38.460 0.050 0.000 0.989 121 Y HN 0.596 nan 8.280 nan 0.000 0.527 122 V N -1.065 118.918 119.914 0.115 0.000 2.594 122 V HA -0.278 3.842 4.120 0.000 0.000 0.253 122 V C 2.107 178.232 176.094 0.053 0.000 1.069 122 V CA 1.986 64.332 62.300 0.076 0.000 1.082 122 V CB -0.830 31.027 31.823 0.055 0.000 0.680 122 V HN 0.356 nan 8.190 nan 0.000 0.469 123 S N 0.617 116.333 115.700 0.027 0.000 2.419 123 S HA -0.254 4.216 4.470 0.000 0.000 0.233 123 S C 1.917 176.542 174.600 0.041 0.000 1.016 123 S CA 1.590 59.809 58.200 0.031 0.000 0.974 123 S CB -0.352 62.857 63.200 0.016 0.000 0.786 123 S HN 0.900 nan 8.310 nan 0.000 0.492 124 Q N 0.705 120.539 119.800 0.057 0.000 2.436 124 Q HA 0.051 4.391 4.340 0.000 0.000 0.209 124 Q C 1.863 177.899 176.000 0.060 0.000 0.965 124 Q CA 0.943 56.788 55.803 0.069 0.000 0.910 124 Q CB -0.120 28.678 28.738 0.100 0.000 0.980 124 Q HN 0.327 nan 8.270 nan 0.000 0.491 125 R N 1.152 121.685 120.500 0.056 0.000 2.257 125 R HA 0.305 4.645 4.340 0.000 0.000 0.195 125 R C 0.220 176.541 176.300 0.036 0.000 0.921 125 R CA 0.782 56.909 56.100 0.046 0.000 1.069 125 R CB -0.222 30.106 30.300 0.047 0.000 1.115 125 R HN 0.187 nan 8.270 nan 0.000 0.571 126 A N 1.548 124.388 122.820 0.035 0.000 2.561 126 A HA 0.018 4.338 4.320 0.000 0.000 0.234 126 A C 0.218 177.817 177.584 0.024 0.000 1.055 126 A CA 0.432 52.485 52.037 0.026 0.000 0.756 126 A CB 0.091 19.107 19.000 0.026 0.000 0.986 126 A HN 0.501 nan 8.150 nan 0.000 0.505 127 D N 1.573 121.984 120.400 0.019 0.000 2.117 127 D HA 0.023 4.663 4.640 0.000 0.000 0.198 127 D C 1.010 177.319 176.300 0.015 0.000 0.982 127 D CA 2.006 56.015 54.000 0.016 0.000 0.828 127 D CB 0.065 40.873 40.800 0.013 0.000 0.967 127 D HN 0.700 nan 8.370 nan 0.000 0.464 128 G N -0.599 108.211 108.800 0.016 0.000 2.619 128 G HA2 0.513 4.473 3.960 0.000 0.000 0.296 128 G HA3 0.513 4.473 3.960 0.000 0.000 0.296 128 G C -1.441 173.476 174.900 0.028 0.000 1.334 128 G CA -0.401 44.710 45.100 0.019 0.000 0.934 128 G HN -0.042 nan 8.290 nan 0.000 0.476 129 V N 0.658 120.597 119.914 0.042 0.000 2.525 129 V HA 0.508 4.628 4.120 0.000 0.000 0.299 129 V C -0.494 175.650 176.094 0.084 0.000 1.034 129 V CA -0.723 61.618 62.300 0.069 0.000 0.863 129 V CB 1.546 33.425 31.823 0.094 0.000 0.999 129 V HN 0.595 nan 8.190 nan 0.000 0.423 130 V N 3.831 123.799 119.914 0.091 0.000 2.417 130 V HA 0.913 5.033 4.120 0.000 0.000 0.291 130 V C 0.241 176.414 176.094 0.132 0.000 1.024 130 V CA -0.238 62.131 62.300 0.115 0.000 0.861 130 V CB 1.619 33.525 31.823 0.139 0.000 0.985 130 V HN 1.054 nan 8.190 nan 0.000 0.436 131 A N 3.170 126.076 122.820 0.143 0.000 2.449 131 A HA 0.781 5.101 4.320 0.000 0.000 0.302 131 A C 0.704 178.348 177.584 0.101 0.000 1.048 131 A CA -0.033 52.090 52.037 0.142 0.000 0.708 131 A CB 1.624 20.707 19.000 0.137 0.000 1.274 131 A HN 2.005 nan 8.150 nan 0.000 0.410 132 G N -0.226 108.613 108.800 0.065 0.000 2.160 132 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 132 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 132 G C 0.619 175.544 174.900 0.042 0.000 1.008 132 G CA 0.529 45.647 45.100 0.030 0.000 0.724 132 G HN 1.301 nan 8.290 nan 0.000 0.514 133 C N 0.843 120.178 119.300 0.058 0.000 2.688 133 C HA 0.624 5.084 4.460 0.000 0.000 0.297 133 C C 2.037 177.022 174.990 -0.008 0.000 1.308 133 C CA 0.243 59.297 59.018 0.060 0.000 1.726 133 C CB -1.324 26.498 27.740 0.137 0.000 1.982 133 C HN 1.911 nan 8.230 nan 0.000 0.604 134 G N 1.499 110.302 108.800 0.006 0.000 2.601 134 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 134 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 134 G C 0.809 175.744 174.900 0.059 0.000 1.289 134 G CA 0.603 45.715 45.100 0.019 0.000 0.920 134 G HN 1.014 nan 8.290 nan 0.000 0.571 135 V N -1.781 118.186 119.914 0.088 0.000 2.913 135 V HA 0.014 4.135 4.120 0.000 0.000 0.260 135 V C 2.414 178.561 176.094 0.089 0.000 1.098 135 V CA 2.851 65.252 62.300 0.169 0.000 1.121 135 V CB -0.423 31.455 31.823 0.091 0.000 0.714 135 V HN 0.842 nan 8.190 nan 0.000 0.487 136 Q N 1.296 121.044 119.800 -0.086 0.000 2.226 136 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 136 Q C 2.154 177.813 176.000 -0.569 0.000 0.975 136 Q CA 1.692 57.305 55.803 -0.316 0.000 0.866 136 Q CB -0.555 27.938 28.738 -0.410 0.000 0.915 136 Q HN 0.732 nan 8.270 nan 0.000 0.440 137 G N -0.515 108.084 108.800 -0.336 0.000 2.448 137 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 137 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 137 G C 0.726 175.556 174.900 -0.118 0.000 1.127 137 G CA 0.676 45.633 45.100 -0.239 0.000 0.766 137 G HN 0.404 nan 8.290 nan 0.000 0.552 138 Y N 0.377 120.626 120.300 -0.085 0.000 2.293 138 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 138 Y C 2.948 178.850 175.900 0.003 0.000 1.137 138 Y CA 0.682 58.780 58.100 -0.004 0.000 1.202 138 Y CB -0.321 38.164 38.460 0.042 0.000 0.990 138 Y HN 0.056 nan 8.280 nan 0.000 0.537 139 V N -0.591 119.374 119.914 0.085 0.000 2.287 139 V HA -0.309 3.811 4.120 0.000 0.000 0.248 139 V C 2.033 178.244 176.094 0.196 0.000 1.053 139 V CA 1.681 64.026 62.300 0.075 0.000 1.027 139 V CB -0.823 30.992 31.823 -0.013 0.000 0.646 139 V HN 0.244 nan 8.190 nan 0.000 0.447 140 F N 1.625 121.616 119.950 0.068 0.000 2.095 140 F HA -0.059 4.468 4.527 0.000 0.000 0.298 140 F C 2.513 178.322 175.800 0.015 0.000 1.104 140 F CA 1.057 59.077 58.000 0.034 0.000 1.232 140 F CB -1.888 37.126 39.000 0.023 0.000 0.987 140 F HN 0.199 nan 8.300 nan 0.000 0.475 141 G N 0.428 109.342 108.800 0.189 0.000 2.529 141 G HA2 -0.252 3.709 3.960 0.000 0.000 0.219 141 G HA3 -0.252 3.709 3.960 0.000 0.000 0.219 141 G C 1.921 176.869 174.900 0.080 0.000 1.177 141 G CA 1.670 46.824 45.100 0.090 0.000 0.773 141 G HN 0.286 nan 8.290 nan 0.000 0.573 142 V N 0.728 120.704 119.914 0.103 0.000 2.343 142 V HA -0.175 3.945 4.120 0.000 0.000 0.247 142 V C 2.692 178.779 176.094 -0.012 0.000 1.051 142 V CA 2.334 64.674 62.300 0.065 0.000 1.036 142 V CB -0.540 31.345 31.823 0.104 0.000 0.654 142 V HN 0.496 nan 8.190 nan 0.000 0.451 143 E N -0.128 120.083 120.200 0.018 0.000 2.110 143 E HA -0.267 4.083 4.350 0.000 0.000 0.193 143 E C 2.369 178.920 176.600 -0.083 0.000 0.988 143 E CA 1.365 57.723 56.400 -0.069 0.000 0.804 143 E CB -0.163 29.581 29.700 0.073 0.000 0.745 143 E HN 0.414 nan 8.360 nan 0.000 0.458 144 R N 0.872 121.365 120.500 -0.011 0.000 2.090 144 R HA -0.087 4.253 4.340 0.000 0.000 0.228 144 R C 2.005 178.287 176.300 -0.029 0.000 1.110 144 R CA 0.975 57.065 56.100 -0.017 0.000 0.973 144 R CB -0.235 30.070 30.300 0.008 0.000 0.869 144 R HN 0.077 nan 8.270 nan 0.000 0.440 145 I N 1.053 121.608 120.570 -0.025 0.000 2.226 145 I HA -0.172 3.998 4.170 0.000 0.000 0.245 145 I C 2.249 178.336 176.117 -0.049 0.000 1.100 145 I CA 1.614 62.902 61.300 -0.020 0.000 1.374 145 I CB -1.539 36.462 38.000 0.001 0.000 1.057 145 I HN 0.340 nan 8.210 nan 0.000 0.413 146 A N 0.889 123.638 122.820 -0.118 0.000 1.883 146 A HA -0.171 4.149 4.320 0.000 0.000 0.217 146 A C 2.567 180.090 177.584 -0.100 0.000 1.186 146 A CA 2.270 54.201 52.037 -0.177 0.000 0.624 146 A CB -0.862 17.811 19.000 -0.545 0.000 0.822 146 A HN 0.425 nan 8.150 nan 0.000 0.444 147 A N -0.545 122.222 122.820 -0.089 0.000 1.930 147 A HA 0.013 4.333 4.320 0.000 0.000 0.217 147 A C 2.170 179.744 177.584 -0.016 0.000 1.175 147 A CA 1.467 53.483 52.037 -0.034 0.000 0.627 147 A CB -0.535 18.450 19.000 -0.025 0.000 0.815 147 A HN 0.474 nan 8.150 nan 0.000 0.443 148 L N -1.009 120.204 121.223 -0.016 0.000 2.109 148 L HA -0.107 4.233 4.340 0.000 0.000 0.207 148 L C 3.028 179.899 176.870 0.001 0.000 1.086 148 L CA 0.926 55.763 54.840 -0.004 0.000 0.760 148 L CB -0.457 41.601 42.059 -0.001 0.000 0.910 148 L HN 0.412 nan 8.230 nan 0.000 0.437 149 A N 0.304 123.124 122.820 -0.000 0.000 1.969 149 A HA 0.063 4.383 4.320 0.000 0.000 0.218 149 A C 1.659 179.250 177.584 0.011 0.000 1.169 149 A CA 0.930 52.972 52.037 0.009 0.000 0.635 149 A CB -1.116 17.890 19.000 0.011 0.000 0.810 149 A HN 0.365 nan 8.150 nan 0.000 0.445 150 G N 0.000 108.807 108.800 0.011 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.111 45.100 0.018 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925