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 1lds_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWD 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.283 176.300 -0.029 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.615 32.600 0.024 0.000 1.302 1 I N 1.215 121.801 120.570 0.028 0.000 2.775 1 I HA 0.674 4.837 4.170 -0.011 0.000 0.295 1 I C -1.951 174.289 176.117 0.205 0.000 1.287 1 I CA -0.205 61.104 61.300 0.014 0.000 1.029 1 I CB 2.261 40.158 38.000 -0.171 0.000 1.282 1 I HN 0.989 nan 8.210 nan 0.000 0.426 2 Q N 7.142 127.040 119.800 0.164 0.000 2.331 2 Q HA 0.656 4.989 4.340 -0.011 0.000 0.272 2 Q C -1.621 174.497 176.000 0.197 0.000 1.062 2 Q CA -1.171 54.773 55.803 0.236 0.000 0.806 2 Q CB 2.770 31.607 28.738 0.165 0.000 1.312 2 Q HN 0.455 nan 8.270 nan 0.000 0.431 3 R N 1.368 122.018 120.500 0.250 0.000 2.575 3 R HA 0.426 4.759 4.340 -0.011 0.000 0.293 3 R C -0.848 175.529 176.300 0.129 0.000 0.983 3 R CA -0.794 55.407 56.100 0.168 0.000 0.887 3 R CB 2.349 32.746 30.300 0.160 0.000 1.184 3 R HN 0.832 nan 8.270 nan 0.000 0.445 4 T N 4.359 118.957 114.554 0.073 0.000 2.901 4 T HA 0.243 4.586 4.350 -0.011 0.000 0.301 4 T C -1.962 172.707 174.700 -0.052 0.000 1.012 4 T CA -1.107 60.991 62.100 -0.004 0.000 1.135 4 T CB 0.519 69.401 68.868 0.023 0.000 0.936 4 T HN 0.297 nan 8.240 nan 0.000 0.539 5 P HA 0.234 nan 4.420 nan 0.000 0.275 5 P C -0.786 176.472 177.300 -0.070 0.000 1.228 5 P CA -0.509 62.526 63.100 -0.109 0.000 0.786 5 P CB 0.685 32.187 31.700 -0.329 0.000 0.927 6 K N 2.789 123.167 120.400 -0.037 0.000 2.174 6 K HA 0.438 4.752 4.320 -0.011 0.000 0.275 6 K C -0.649 175.932 176.600 -0.031 0.000 1.015 6 K CA -0.582 55.697 56.287 -0.014 0.000 0.933 6 K CB 0.276 32.783 32.500 0.012 0.000 1.025 6 K HN 0.429 nan 8.250 nan 0.000 0.463 7 I N 3.970 124.547 120.570 0.011 0.000 2.447 7 I HA 0.208 4.371 4.170 -0.011 0.000 0.287 7 I C -0.860 175.330 176.117 0.121 0.000 1.023 7 I CA -0.688 60.636 61.300 0.039 0.000 1.083 7 I CB 2.034 40.043 38.000 0.015 0.000 1.245 7 I HN 0.558 nan 8.210 nan 0.000 0.434 8 Q N 5.491 125.418 119.800 0.212 0.000 2.337 8 Q HA 0.648 4.982 4.340 -0.011 0.000 0.270 8 Q C -1.360 174.872 176.000 0.387 0.000 1.043 8 Q CA -0.852 55.139 55.803 0.314 0.000 0.794 8 Q CB 3.561 32.526 28.738 0.380 0.000 1.281 8 Q HN 0.389 nan 8.270 nan 0.000 0.446 9 V N 3.460 123.589 119.914 0.359 0.000 2.448 9 V HA 0.617 4.730 4.120 -0.011 0.000 0.295 9 V C -1.029 175.347 176.094 0.469 0.000 1.025 9 V CA -0.703 61.764 62.300 0.278 0.000 0.859 9 V CB 0.200 32.175 31.823 0.254 0.000 0.988 9 V HN 0.748 nan 8.190 nan 0.000 0.431 10 Y N 1.746 122.178 120.300 0.219 0.000 2.705 10 Y HA 0.854 5.397 4.550 -0.011 0.000 0.332 10 Y C -0.300 175.637 175.900 0.062 0.000 1.221 10 Y CA -1.286 56.989 58.100 0.292 0.000 1.059 10 Y CB 1.340 39.912 38.460 0.186 0.000 1.298 10 Y HN 0.543 nan 8.280 nan 0.000 0.459 11 S N 1.502 117.398 115.700 0.326 0.000 2.568 11 S HA 0.904 5.367 4.470 -0.011 0.000 0.302 11 S C -1.086 173.606 174.600 0.153 0.000 1.082 11 S CA -0.959 57.281 58.200 0.066 0.000 1.009 11 S CB 2.216 65.522 63.200 0.177 0.000 1.069 11 S HN 0.739 nan 8.310 nan 0.000 0.500 12 R N 1.098 121.613 120.500 0.024 0.000 2.651 12 R HA 0.394 4.727 4.340 -0.011 0.000 0.278 12 R C -1.474 174.803 176.300 -0.038 0.000 1.010 12 R CA -0.528 55.586 56.100 0.023 0.000 0.896 12 R CB 1.424 31.746 30.300 0.037 0.000 1.211 12 R HN 0.815 nan 8.270 nan 0.000 0.456 13 H N 2.792 121.952 119.070 0.150 0.000 2.504 13 H HA 0.289 4.838 4.556 -0.011 0.000 0.322 13 H C -1.927 173.446 175.328 0.074 0.000 1.055 13 H CA -1.682 54.461 56.048 0.157 0.000 1.231 13 H CB 1.708 31.540 29.762 0.117 0.000 1.417 13 H HN 0.213 nan 8.280 nan 0.000 0.472 14 P HA 0.044 nan 4.420 nan 0.000 0.271 14 P C 0.680 178.021 177.300 0.068 0.000 1.220 14 P CA -0.149 62.968 63.100 0.029 0.000 0.768 14 P CB 1.006 32.690 31.700 -0.026 0.000 0.848 15 A N 4.029 126.867 122.820 0.030 0.000 1.978 15 A HA -0.203 4.110 4.320 -0.011 0.000 0.220 15 A C 1.879 179.477 177.584 0.024 0.000 1.170 15 A CA 1.490 53.543 52.037 0.027 0.000 0.636 15 A CB -0.849 18.155 19.000 0.006 0.000 0.810 15 A HN 0.649 nan 8.150 nan 0.000 0.448 16 E N -1.105 119.106 120.200 0.019 0.000 2.427 16 E HA -0.030 4.313 4.350 -0.011 0.000 0.196 16 E C 0.375 176.998 176.600 0.038 0.000 1.028 16 E CA 0.407 56.819 56.400 0.020 0.000 0.864 16 E CB -0.057 29.649 29.700 0.011 0.000 0.813 16 E HN 0.708 nan 8.360 nan 0.000 0.514 17 N N -0.624 118.114 118.700 0.062 0.000 2.700 17 N HA 0.069 4.802 4.740 -0.011 0.000 0.242 17 N C 0.708 176.287 175.510 0.114 0.000 1.541 17 N CA -0.225 52.876 53.050 0.086 0.000 0.764 17 N CB 0.618 39.173 38.487 0.114 0.000 1.319 17 N HN 0.049 nan 8.380 nan 0.000 0.518 18 G N 1.048 109.892 108.800 0.072 0.000 2.517 18 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.222 18 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.222 18 G C 1.363 176.291 174.900 0.046 0.000 1.109 18 G CA 0.827 45.956 45.100 0.048 0.000 0.746 18 G HN 0.440 nan 8.290 nan 0.000 0.576 19 K N 0.401 120.837 120.400 0.060 0.000 2.148 19 K HA 0.041 4.354 4.320 -0.011 0.000 0.204 19 K C 1.045 177.729 176.600 0.140 0.000 1.050 19 K CA 0.298 56.620 56.287 0.059 0.000 0.942 19 K CB -0.013 32.508 32.500 0.035 0.000 0.724 19 K HN 0.197 nan 8.250 nan 0.000 0.446 20 S N 1.546 117.364 115.700 0.197 0.000 2.564 20 S HA 0.107 4.570 4.470 -0.011 0.000 0.278 20 S C -0.126 174.680 174.600 0.343 0.000 1.333 20 S CA -0.549 57.781 58.200 0.217 0.000 1.048 20 S CB 0.610 64.009 63.200 0.331 0.000 0.900 20 S HN 0.172 nan 8.310 nan 0.000 0.505 21 N N 1.012 119.775 118.700 0.106 0.000 2.249 21 N HA 0.534 5.268 4.740 -0.011 0.000 0.296 21 N C -1.973 173.573 175.510 0.059 0.000 1.051 21 N CA -0.559 52.513 53.050 0.037 0.000 0.815 21 N CB 0.737 39.138 38.487 -0.143 0.000 1.487 21 N HN 0.328 nan 8.380 nan 0.000 0.475 22 F N 1.754 121.734 119.950 0.050 0.000 2.507 22 F HA 0.460 4.980 4.527 -0.012 0.000 0.325 22 F C -0.064 175.504 175.800 -0.386 0.000 1.116 22 F CA -0.934 57.051 58.000 -0.024 0.000 0.930 22 F CB 1.440 40.464 39.000 0.039 0.000 1.146 22 F HN 0.237 nan 8.300 nan 0.000 0.447 23 L N 5.099 125.850 121.223 -0.786 0.000 2.276 23 L HA 0.449 4.783 4.340 -0.011 0.000 0.286 23 L C -0.663 175.863 176.870 -0.575 0.000 1.061 23 L CA -0.078 54.028 54.840 -1.224 0.000 0.807 23 L CB 0.143 41.077 42.059 -1.874 0.000 1.177 23 L HN 0.506 nan 8.230 nan 0.000 0.429 24 N N 3.995 122.325 118.700 -0.617 0.000 2.314 24 N HA 0.385 5.119 4.740 -0.011 0.000 0.304 24 N C -1.579 173.672 175.510 -0.431 0.000 1.073 24 N CA -0.450 52.271 53.050 -0.547 0.000 0.822 24 N CB 2.065 39.897 38.487 -1.092 0.000 1.280 24 N HN 0.578 nan 8.380 nan 0.000 0.489 25 c N 3.555 122.102 118.600 -0.088 0.000 2.356 25 c HA 0.362 4.925 4.570 -0.011 0.000 0.324 25 c C -0.988 173.255 174.090 0.256 0.000 1.167 25 c CA -0.673 55.709 56.329 0.088 0.000 1.420 25 c CB -1.230 41.376 42.510 0.160 0.000 2.036 25 c HN 0.694 nan 8.230 nan 0.000 0.435 26 Y N 5.872 126.275 120.300 0.171 0.000 2.385 26 Y HA 0.619 5.163 4.550 -0.010 0.000 0.341 26 Y C -0.506 175.520 175.900 0.210 0.000 0.965 26 Y CA -0.579 57.669 58.100 0.246 0.000 1.180 26 Y CB 1.105 39.780 38.460 0.358 0.000 1.139 26 Y HN 0.497 nan 8.280 nan 0.000 0.502 27 V N 6.804 126.702 119.914 -0.026 0.000 2.328 27 V HA 0.465 4.579 4.120 -0.011 0.000 0.278 27 V C -0.392 175.620 176.094 -0.138 0.000 1.021 27 V CA -0.446 61.781 62.300 -0.121 0.000 0.838 27 V CB 0.729 32.459 31.823 -0.155 0.000 0.999 27 V HN 0.833 nan 8.190 nan 0.000 0.447 28 S N 2.490 118.053 115.700 -0.230 0.000 2.566 28 S HA 0.783 5.246 4.470 -0.011 0.000 0.298 28 S C 0.715 175.218 174.600 -0.162 0.000 1.083 28 S CA -0.099 57.966 58.200 -0.225 0.000 0.978 28 S CB 1.819 64.834 63.200 -0.308 0.000 1.073 28 S HN 2.027 nan 8.310 nan 0.000 0.491 29 G N 1.010 109.434 108.800 -0.627 0.000 2.249 29 G HA2 -0.223 3.731 3.960 -0.011 0.000 0.273 29 G HA3 -0.223 3.731 3.960 -0.011 0.000 0.273 29 G C -0.244 174.564 174.900 -0.153 0.000 1.036 29 G CA 0.685 45.528 45.100 -0.429 0.000 0.824 29 G HN 1.404 nan 8.290 nan 0.000 0.504 30 F N -0.988 118.832 119.950 -0.216 0.000 2.408 30 F HA 0.899 5.418 4.527 -0.013 0.000 0.325 30 F C 0.198 176.088 175.800 0.150 0.000 1.082 30 F CA -1.778 56.151 58.000 -0.119 0.000 1.032 30 F CB 1.340 40.128 39.000 -0.353 0.000 1.259 30 F HN 0.254 nan 8.300 nan 0.000 0.503 31 H N 1.051 120.281 119.070 0.266 0.000 3.140 31 H HA 0.273 4.823 4.556 -0.010 0.000 0.336 31 H C -3.147 172.407 175.328 0.377 0.000 1.142 31 H CA -1.544 54.675 56.048 0.284 0.000 1.308 31 H CB 2.918 32.826 29.762 0.244 0.000 1.970 31 H HN 0.506 nan 8.280 nan 0.000 0.521 32 P HA -0.013 nan 4.420 nan 0.000 0.274 32 P C 0.705 177.884 177.300 -0.202 0.000 1.260 32 P CA 0.009 62.725 63.100 -0.640 0.000 0.793 32 P CB 0.864 32.297 31.700 -0.445 0.000 1.048 33 S N -1.705 113.669 115.700 -0.543 0.000 2.453 33 S HA -0.088 4.375 4.470 -0.011 0.000 0.231 33 S C 0.291 174.831 174.600 -0.099 0.000 1.005 33 S CA 0.366 58.206 58.200 -0.601 0.000 0.949 33 S CB -1.181 61.144 63.200 -1.459 0.000 0.774 33 S HN 0.375 nan 8.310 nan 0.000 0.510 34 D N 1.448 121.762 120.400 -0.142 0.000 2.531 34 D HA 0.495 5.129 4.640 -0.011 0.000 0.239 34 D C -0.376 175.906 176.300 -0.030 0.000 1.144 34 D CA 0.822 54.760 54.000 -0.102 0.000 0.869 34 D CB 0.333 41.041 40.800 -0.155 0.000 1.160 34 D HN 0.439 nan 8.370 nan 0.000 0.484 35 I N 0.626 121.167 120.570 -0.049 0.000 2.897 35 I HA 0.211 4.374 4.170 -0.011 0.000 0.299 35 I C -1.757 174.287 176.117 -0.123 0.000 1.527 35 I CA -0.676 60.574 61.300 -0.084 0.000 0.979 35 I CB 1.959 39.828 38.000 -0.218 0.000 1.360 35 I HN 0.275 nan 8.210 nan 0.000 0.495 36 E N 4.892 125.005 120.200 -0.146 0.000 2.246 36 E HA 0.687 5.030 4.350 -0.011 0.000 0.266 36 E C -2.117 174.360 176.600 -0.204 0.000 0.880 36 E CA -0.558 55.751 56.400 -0.151 0.000 0.762 36 E CB 2.202 31.839 29.700 -0.105 0.000 1.180 36 E HN 0.368 nan 8.360 nan 0.000 0.416 37 V N 4.251 123.989 119.914 -0.293 0.000 2.686 37 V HA 0.469 4.582 4.120 -0.011 0.000 0.306 37 V C -0.848 174.995 176.094 -0.418 0.000 1.065 37 V CA -0.857 61.218 62.300 -0.375 0.000 0.894 37 V CB 2.094 33.600 31.823 -0.528 0.000 1.004 37 V HN 0.743 nan 8.190 nan 0.000 0.424 38 D N 3.231 123.530 120.400 -0.168 0.000 2.732 38 D HA 0.573 5.206 4.640 -0.011 0.000 0.229 38 D C -0.972 175.419 176.300 0.150 0.000 1.152 38 D CA -0.371 53.653 54.000 0.040 0.000 0.854 38 D CB 3.018 43.835 40.800 0.029 0.000 1.590 38 D HN 0.289 nan 8.370 nan 0.000 0.468 39 L N 1.548 122.928 121.223 0.261 0.000 2.325 39 L HA 0.534 4.867 4.340 -0.011 0.000 0.279 39 L C -0.274 176.661 176.870 0.108 0.000 1.054 39 L CA -0.670 54.265 54.840 0.158 0.000 0.804 39 L CB 1.105 43.214 42.059 0.083 0.000 1.200 39 L HN 0.127 nan 8.230 nan 0.000 0.436 40 L N 2.942 124.224 121.223 0.099 0.000 2.354 40 L HA 0.578 4.911 4.340 -0.011 0.000 0.269 40 L C -0.495 176.396 176.870 0.035 0.000 1.005 40 L CA -0.751 54.126 54.840 0.062 0.000 0.819 40 L CB 2.204 44.288 42.059 0.042 0.000 1.311 40 L HN 0.494 nan 8.230 nan 0.000 0.423 41 K N 2.628 122.994 120.400 -0.057 0.000 2.535 41 K HA 0.288 4.601 4.320 -0.011 0.000 0.253 41 K C -0.640 175.842 176.600 -0.197 0.000 0.953 41 K CA -0.469 55.653 56.287 -0.275 0.000 0.863 41 K CB 0.715 33.109 32.500 -0.178 0.000 1.111 41 K HN 0.675 nan 8.250 nan 0.000 0.431 42 N N 3.169 121.738 118.700 -0.219 0.000 2.727 42 N HA -0.217 4.517 4.740 -0.011 0.000 0.249 42 N C 0.555 176.030 175.510 -0.058 0.000 1.048 42 N CA 1.497 54.479 53.050 -0.114 0.000 0.714 42 N CB -1.240 37.186 38.487 -0.102 0.000 0.959 42 N HN 1.126 nan 8.380 nan 0.000 0.544 43 G N -1.329 107.447 108.800 -0.041 0.000 2.212 43 G HA2 -0.335 3.619 3.960 -0.011 0.000 0.266 43 G HA3 -0.335 3.619 3.960 -0.011 0.000 0.266 43 G C -0.166 174.727 174.900 -0.012 0.000 0.978 43 G CA 0.715 45.806 45.100 -0.016 0.000 0.632 43 G HN 0.474 nan 8.290 nan 0.000 0.537 44 E N 0.514 120.702 120.200 -0.020 0.000 2.216 44 E HA 0.355 4.699 4.350 -0.011 0.000 0.279 44 E C 0.617 177.219 176.600 0.004 0.000 0.997 44 E CA -0.802 55.593 56.400 -0.009 0.000 0.817 44 E CB 1.344 31.036 29.700 -0.013 0.000 1.096 44 E HN 0.485 nan 8.360 nan 0.000 0.393 45 R N 3.265 123.772 120.500 0.013 0.000 2.489 45 R HA 0.116 4.449 4.340 -0.011 0.000 0.287 45 R C -0.118 176.201 176.300 0.032 0.000 1.053 45 R CA -0.144 55.973 56.100 0.028 0.000 1.036 45 R CB 0.203 30.518 30.300 0.025 0.000 0.966 45 R HN 0.474 nan 8.270 nan 0.000 0.432 46 I N 4.725 125.324 120.570 0.048 0.000 2.322 46 I HA -0.014 4.149 4.170 -0.011 0.000 0.292 46 I C 1.159 177.294 176.117 0.031 0.000 1.060 46 I CA -0.023 61.299 61.300 0.036 0.000 1.309 46 I CB 1.378 39.400 38.000 0.035 0.000 1.415 46 I HN 0.793 nan 8.210 nan 0.000 0.492 47 E N 5.733 125.943 120.200 0.016 0.000 2.106 47 E HA -0.144 4.199 4.350 -0.011 0.000 0.192 47 E C 0.942 177.537 176.600 -0.007 0.000 0.984 47 E CA 1.303 57.711 56.400 0.012 0.000 0.806 47 E CB 0.218 29.920 29.700 0.004 0.000 0.750 47 E HN 0.418 nan 8.360 nan 0.000 0.458 48 K N 0.556 120.936 120.400 -0.033 0.000 2.250 48 K HA 0.254 4.568 4.320 -0.011 0.000 0.280 48 K C -1.505 175.016 176.600 -0.132 0.000 1.098 48 K CA -0.281 55.963 56.287 -0.071 0.000 0.916 48 K CB 0.658 33.118 32.500 -0.066 0.000 1.209 48 K HN -0.109 nan 8.250 nan 0.000 0.461 49 V N 5.181 124.985 119.914 -0.183 0.000 2.357 49 V HA 0.100 4.214 4.120 -0.011 0.000 0.281 49 V C 0.712 176.587 176.094 -0.365 0.000 1.015 49 V CA -0.688 61.399 62.300 -0.355 0.000 0.827 49 V CB 1.240 32.680 31.823 -0.639 0.000 1.018 49 V HN 0.790 nan 8.190 nan 0.000 0.432 50 E N 2.091 122.050 120.200 -0.402 0.000 2.160 50 E HA -0.095 4.248 4.350 -0.011 0.000 0.195 50 E C 0.341 176.457 176.600 -0.807 0.000 0.991 50 E CA 1.244 57.308 56.400 -0.561 0.000 0.810 50 E CB 0.098 29.430 29.700 -0.614 0.000 0.742 50 E HN 0.687 nan 8.360 nan 0.000 0.466 51 H N -1.142 117.643 119.070 -0.475 0.000 2.589 51 H HA 0.390 4.939 4.556 -0.011 0.000 0.351 51 H C -0.802 174.379 175.328 -0.245 0.000 1.074 51 H CA -0.358 55.408 56.048 -0.471 0.000 1.203 51 H CB 1.975 31.088 29.762 -1.082 0.000 1.558 51 H HN -0.167 nan 8.280 nan 0.000 0.522 52 S N 3.050 118.821 115.700 0.117 0.000 2.571 52 S HA 0.162 4.625 4.470 -0.011 0.000 0.238 52 S C -1.464 173.290 174.600 0.257 0.000 1.153 52 S CA -0.797 57.575 58.200 0.288 0.000 1.141 52 S CB 0.044 63.441 63.200 0.329 0.000 1.133 52 S HN 0.461 nan 8.310 nan 0.000 0.464 53 D N 3.552 124.130 120.400 0.297 0.000 2.349 53 D HA 0.366 4.999 4.640 -0.011 0.000 0.232 53 D C -0.476 175.995 176.300 0.284 0.000 1.071 53 D CA -0.282 53.872 54.000 0.256 0.000 0.832 53 D CB 1.644 42.587 40.800 0.238 0.000 1.086 53 D HN 0.419 nan 8.370 nan 0.000 0.504 54 L N 2.113 123.494 121.223 0.263 0.000 2.325 54 L HA 0.596 4.930 4.340 -0.011 0.000 0.278 54 L C -0.254 176.778 176.870 0.270 0.000 1.023 54 L CA -0.047 54.984 54.840 0.319 0.000 0.811 54 L CB 1.507 43.770 42.059 0.339 0.000 1.249 54 L HN 0.489 nan 8.230 nan 0.000 0.431 55 S N 2.652 118.526 115.700 0.291 0.000 2.656 55 S HA 0.840 5.303 4.470 -0.011 0.000 0.273 55 S C -0.984 173.690 174.600 0.123 0.000 1.168 55 S CA -0.713 57.556 58.200 0.116 0.000 0.817 55 S CB 1.490 64.696 63.200 0.009 0.000 1.146 55 S HN 0.733 nan 8.310 nan 0.000 0.475 56 F N -0.706 119.151 119.950 -0.156 0.000 2.631 56 F HA 0.853 5.375 4.527 -0.008 0.000 0.308 56 F C 0.482 176.158 175.800 -0.207 0.000 1.097 56 F CA -0.353 57.426 58.000 -0.369 0.000 0.952 56 F CB 1.145 39.526 39.000 -1.032 0.000 1.307 56 F HN 0.762 nan 8.300 nan 0.000 0.450 57 S N 0.296 116.030 115.700 0.056 0.000 2.696 57 S HA 0.381 4.845 4.470 -0.011 0.000 0.172 57 S C 0.299 174.839 174.600 -0.099 0.000 0.767 57 S CA -0.211 57.941 58.200 -0.080 0.000 0.856 57 S CB -0.313 62.868 63.200 -0.033 0.000 0.782 57 S HN 0.528 nan 8.310 nan 0.000 0.582 58 K N 1.973 122.198 120.400 -0.291 0.000 2.180 58 K HA 0.250 4.563 4.320 -0.011 0.000 0.251 58 K C 0.351 176.555 176.600 -0.661 0.000 1.014 58 K CA -0.092 55.779 56.287 -0.693 0.000 0.913 58 K CB 0.218 31.921 32.500 -1.329 0.000 1.008 58 K HN 0.295 nan 8.250 nan 0.000 0.490 59 D N 0.374 120.330 120.400 -0.741 0.000 2.311 59 D HA -0.146 4.487 4.640 -0.011 0.000 0.212 59 D C 1.182 177.299 176.300 -0.305 0.000 0.972 59 D CA 1.039 54.749 54.000 -0.484 0.000 0.887 59 D CB 0.002 40.677 40.800 -0.207 0.000 0.915 59 D HN 0.592 nan 8.370 nan 0.000 0.497 60 W N -0.090 121.102 121.300 -0.180 0.000 2.862 60 W HA 0.529 5.181 4.660 -0.012 0.000 0.426 60 W C -0.145 176.298 176.519 -0.127 0.000 0.950 60 W CA -0.948 56.203 57.345 -0.322 0.000 2.150 60 W CB -0.294 28.822 29.460 -0.573 0.000 1.161 60 W HN -0.294 nan 8.180 nan 0.000 0.696 61 S N 1.284 116.858 115.700 -0.209 0.000 2.789 61 S HA 0.575 5.038 4.470 -0.011 0.000 0.286 61 S C -1.322 173.028 174.600 -0.416 0.000 1.153 61 S CA -0.529 57.552 58.200 -0.197 0.000 1.084 61 S CB -0.052 63.051 63.200 -0.163 0.000 1.036 61 S HN 0.112 nan 8.310 nan 0.000 0.484 62 F N 3.500 123.030 119.950 -0.700 0.000 2.432 62 F HA 0.672 5.194 4.527 -0.008 0.000 0.329 62 F C -0.525 174.554 175.800 -1.201 0.000 1.076 62 F CA -0.588 56.917 58.000 -0.826 0.000 1.018 62 F CB 1.349 39.697 39.000 -1.087 0.000 1.201 62 F HN 0.473 nan 8.300 nan 0.000 0.489 63 Y N 2.223 122.512 120.300 -0.018 0.000 2.457 63 Y HA 0.610 5.154 4.550 -0.010 0.000 0.343 63 Y C -1.168 174.948 175.900 0.360 0.000 0.994 63 Y CA -1.085 57.120 58.100 0.174 0.000 1.031 63 Y CB 1.947 40.510 38.460 0.172 0.000 1.246 63 Y HN 0.375 nan 8.280 nan 0.000 0.449 64 L N 4.499 126.052 121.223 0.551 0.000 2.409 64 L HA 0.685 5.018 4.340 -0.011 0.000 0.272 64 L C -2.069 175.101 176.870 0.501 0.000 0.980 64 L CA -0.788 54.340 54.840 0.480 0.000 0.826 64 L CB 1.632 43.928 42.059 0.395 0.000 1.268 64 L HN 0.628 nan 8.230 nan 0.000 0.407 65 L N 5.705 127.224 121.223 0.493 0.000 2.294 65 L HA 0.485 4.818 4.340 -0.011 0.000 0.283 65 L C -1.773 175.402 176.870 0.509 0.000 1.015 65 L CA -0.166 54.968 54.840 0.490 0.000 0.831 65 L CB 1.039 43.306 42.059 0.347 0.000 1.217 65 L HN 0.641 nan 8.230 nan 0.000 0.420 66 Y N 6.821 127.294 120.300 0.288 0.000 2.388 66 Y HA 0.593 5.137 4.550 -0.009 0.000 0.328 66 Y C -1.323 174.710 175.900 0.222 0.000 0.963 66 Y CA -0.702 57.522 58.100 0.206 0.000 1.240 66 Y CB 0.674 39.198 38.460 0.107 0.000 1.118 66 Y HN 0.614 nan 8.280 nan 0.000 0.484 67 Y N 1.818 122.028 120.300 -0.149 0.000 2.625 67 Y HA 0.855 5.398 4.550 -0.011 0.000 0.338 67 Y C -1.277 174.564 175.900 -0.098 0.000 1.123 67 Y CA -1.360 56.639 58.100 -0.168 0.000 1.046 67 Y CB 1.779 40.188 38.460 -0.086 0.000 1.299 67 Y HN 0.453 nan 8.280 nan 0.000 0.464 68 T N 0.507 115.045 114.554 -0.027 0.000 2.830 68 T HA 0.226 4.569 4.350 -0.011 0.000 0.322 68 T C -1.776 172.817 174.700 -0.177 0.000 1.501 68 T CA -0.746 61.303 62.100 -0.084 0.000 1.036 68 T CB 1.572 70.282 68.868 -0.262 0.000 1.379 68 T HN 0.972 nan 8.240 nan 0.000 0.493 69 E N 1.880 121.810 120.200 -0.450 0.000 2.398 69 E HA 0.503 4.847 4.350 -0.011 0.000 0.263 69 E C -0.820 175.638 176.600 -0.236 0.000 1.046 69 E CA -0.334 55.584 56.400 -0.802 0.000 0.908 69 E CB 0.350 29.507 29.700 -0.904 0.000 0.963 69 E HN 0.419 nan 8.360 nan 0.000 0.431 70 F N 0.101 119.763 119.950 -0.481 0.000 2.711 70 F HA 0.501 5.021 4.527 -0.010 0.000 0.313 70 F C -1.444 174.184 175.800 -0.287 0.000 1.141 70 F CA -1.435 56.357 58.000 -0.347 0.000 0.941 70 F CB 1.266 40.007 39.000 -0.432 0.000 1.349 70 F HN 0.147 nan 8.300 nan 0.000 0.464 71 T N 3.518 117.812 114.554 -0.434 0.000 3.141 71 T HA 0.400 4.743 4.350 -0.011 0.000 0.377 71 T C -2.765 171.679 174.700 -0.427 0.000 1.258 71 T CA -0.829 60.997 62.100 -0.458 0.000 1.263 71 T CB 0.597 69.353 68.868 -0.187 0.000 1.066 71 T HN 0.541 nan 8.240 nan 0.000 0.546 72 P HA 0.338 nan 4.420 nan 0.000 0.275 72 P C -0.361 176.942 177.300 0.005 0.000 1.228 72 P CA -0.203 62.741 63.100 -0.260 0.000 0.786 72 P CB 0.884 32.337 31.700 -0.412 0.000 0.927 73 T N -2.252 112.402 114.554 0.167 0.000 2.907 73 T HA 0.235 4.578 4.350 -0.011 0.000 0.292 73 T C 1.080 175.874 174.700 0.156 0.000 1.043 73 T CA -0.714 61.456 62.100 0.117 0.000 1.003 73 T CB 1.540 70.460 68.868 0.086 0.000 1.084 73 T HN 0.439 nan 8.240 nan 0.000 0.483 74 E N 1.770 122.031 120.200 0.103 0.000 2.455 74 E HA -0.212 4.132 4.350 -0.011 0.000 0.202 74 E C 1.149 177.798 176.600 0.081 0.000 1.045 74 E CA 1.062 57.514 56.400 0.087 0.000 0.872 74 E CB -0.319 29.412 29.700 0.050 0.000 0.792 74 E HN 0.966 nan 8.360 nan 0.000 0.542 75 K N 0.003 120.454 120.400 0.084 0.000 2.348 75 K HA 0.128 4.442 4.320 -0.011 0.000 0.194 75 K C 0.098 176.736 176.600 0.063 0.000 1.052 75 K CA -0.135 56.188 56.287 0.061 0.000 1.004 75 K CB 0.422 32.947 32.500 0.042 0.000 0.873 75 K HN -0.145 nan 8.250 nan 0.000 0.523 76 D N 2.981 123.444 120.400 0.105 0.000 2.225 76 D HA 0.064 4.697 4.640 -0.011 0.000 0.249 76 D C -0.616 175.731 176.300 0.078 0.000 1.052 76 D CA -0.148 53.876 54.000 0.040 0.000 0.909 76 D CB 1.566 42.382 40.800 0.027 0.000 1.186 76 D HN 0.338 nan 8.370 nan 0.000 0.431 77 E N 0.905 121.057 120.200 -0.081 0.000 2.171 77 E HA 0.448 4.791 4.350 -0.011 0.000 0.271 77 E C -1.286 175.248 176.600 -0.109 0.000 0.916 77 E CA -0.772 55.651 56.400 0.039 0.000 0.774 77 E CB 1.178 30.896 29.700 0.030 0.000 1.128 77 E HN 0.290 nan 8.360 nan 0.000 0.403 78 Y N 1.402 121.905 120.300 0.338 0.000 2.468 78 Y HA 0.759 5.302 4.550 -0.011 0.000 0.342 78 Y C 0.134 176.185 175.900 0.251 0.000 1.021 78 Y CA -0.579 57.686 58.100 0.276 0.000 1.079 78 Y CB 2.497 41.124 38.460 0.278 0.000 1.226 78 Y HN 0.862 nan 8.280 nan 0.000 0.460 79 A N 0.468 123.457 122.820 0.283 0.000 2.581 79 A HA 0.695 5.008 4.320 -0.011 0.000 0.290 79 A C -1.926 175.741 177.584 0.138 0.000 1.119 79 A CA -0.741 51.419 52.037 0.205 0.000 0.670 79 A CB 1.100 20.186 19.000 0.142 0.000 1.280 79 A HN 0.809 nan 8.150 nan 0.000 0.425 80 c N 0.409 119.076 118.600 0.112 0.000 2.441 80 c HA 0.837 5.400 4.570 -0.011 0.000 0.318 80 c C -0.128 173.990 174.090 0.046 0.000 1.222 80 c CA -0.444 55.934 56.329 0.081 0.000 1.474 80 c CB 0.547 43.106 42.510 0.082 0.000 2.125 80 c HN 0.886 nan 8.230 nan 0.000 0.479 81 R N 4.551 125.063 120.500 0.021 0.000 2.387 81 R HA 0.791 5.124 4.340 -0.011 0.000 0.314 81 R C -1.646 174.623 176.300 -0.051 0.000 0.958 81 R CA -0.321 55.775 56.100 -0.007 0.000 0.846 81 R CB 1.389 31.687 30.300 -0.003 0.000 1.147 81 R HN 0.652 nan 8.270 nan 0.000 0.447 82 V N 4.460 124.337 119.914 -0.061 0.000 2.656 82 V HA 0.416 4.530 4.120 -0.011 0.000 0.307 82 V C -0.635 175.413 176.094 -0.077 0.000 1.051 82 V CA -0.989 61.249 62.300 -0.104 0.000 0.893 82 V CB 2.044 33.785 31.823 -0.137 0.000 0.999 82 V HN 0.779 nan 8.190 nan 0.000 0.426 83 N N 2.862 121.512 118.700 -0.083 0.000 2.354 83 N HA 0.518 5.251 4.740 -0.011 0.000 0.287 83 N C -1.271 174.229 175.510 -0.017 0.000 1.016 83 N CA -0.386 52.635 53.050 -0.048 0.000 0.871 83 N CB 1.906 40.359 38.487 -0.056 0.000 1.299 83 N HN 0.879 nan 8.380 nan 0.000 0.482 84 H N 0.467 119.466 119.070 -0.118 0.000 3.037 84 H HA 0.115 4.667 4.556 -0.006 0.000 0.355 84 H C 0.837 176.121 175.328 -0.073 0.000 1.263 84 H CA -0.492 55.484 56.048 -0.119 0.000 1.129 84 H CB 1.920 31.595 29.762 -0.146 0.000 1.861 84 H HN 0.218 nan 8.280 nan 0.000 0.546 85 V N 0.737 120.344 119.914 -0.513 0.000 2.720 85 V HA -0.158 3.955 4.120 -0.011 0.000 0.256 85 V C 1.868 177.915 176.094 -0.077 0.000 1.082 85 V CA 2.234 64.375 62.300 -0.265 0.000 1.101 85 V CB -1.457 30.184 31.823 -0.303 0.000 0.693 85 V HN 0.797 nan 8.190 nan 0.000 0.479 86 T N -1.546 113.062 114.554 0.091 0.000 3.118 86 T HA 0.253 4.597 4.350 -0.011 0.000 0.260 86 T C 0.570 175.326 174.700 0.093 0.000 1.139 86 T CA 0.299 62.490 62.100 0.152 0.000 1.085 86 T CB -0.571 68.456 68.868 0.265 0.000 0.934 86 T HN 0.478 nan 8.240 nan 0.000 0.518 87 L N 2.617 123.886 121.223 0.076 0.000 2.294 87 L HA 0.395 4.729 4.340 -0.011 0.000 0.283 87 L C 1.492 178.368 176.870 0.011 0.000 1.015 87 L CA -0.715 54.147 54.840 0.037 0.000 0.831 87 L CB 1.587 43.665 42.059 0.032 0.000 1.217 87 L HN 0.162 nan 8.230 nan 0.000 0.420 88 S N 1.508 117.212 115.700 0.007 0.000 2.399 88 S HA -0.049 4.414 4.470 -0.011 0.000 0.231 88 S C 0.741 175.337 174.600 -0.006 0.000 1.022 88 S CA 0.596 58.794 58.200 -0.003 0.000 0.983 88 S CB -0.014 63.186 63.200 -0.001 0.000 0.803 88 S HN 0.622 nan 8.310 nan 0.000 0.480 89 Q N 1.355 121.154 119.800 -0.003 0.000 2.394 89 Q HA 0.524 4.857 4.340 -0.011 0.000 0.273 89 Q C -2.983 173.014 176.000 -0.006 0.000 1.089 89 Q CA -2.554 53.246 55.803 -0.005 0.000 0.812 89 Q CB 1.556 30.293 28.738 -0.002 0.000 1.353 89 Q HN 0.172 nan 8.270 nan 0.000 0.438 90 P HA 0.024 nan 4.420 nan 0.000 0.266 90 P C -0.608 176.687 177.300 -0.008 0.000 1.195 90 P CA 0.031 63.123 63.100 -0.014 0.000 0.768 90 P CB 0.908 32.598 31.700 -0.018 0.000 0.838 91 K N 3.526 123.918 120.400 -0.012 0.000 2.211 91 K HA 0.431 4.744 4.320 -0.011 0.000 0.275 91 K C -0.583 176.018 176.600 0.001 0.000 1.024 91 K CA -0.668 55.616 56.287 -0.005 0.000 0.887 91 K CB 0.355 32.849 32.500 -0.010 0.000 1.084 91 K HN 0.428 nan 8.250 nan 0.000 0.463 92 I N 4.830 125.409 120.570 0.015 0.000 2.355 92 I HA 0.222 4.385 4.170 -0.011 0.000 0.288 92 I C -0.834 175.310 176.117 0.046 0.000 0.999 92 I CA -1.135 60.182 61.300 0.029 0.000 1.163 92 I CB 1.910 39.928 38.000 0.030 0.000 1.316 92 I HN 0.259 nan 8.210 nan 0.000 0.454 93 V N 6.971 126.923 119.914 0.063 0.000 2.357 93 V HA 0.306 4.419 4.120 -0.011 0.000 0.284 93 V C 0.224 176.393 176.094 0.125 0.000 1.018 93 V CA -0.896 61.456 62.300 0.086 0.000 0.841 93 V CB 1.455 33.333 31.823 0.092 0.000 0.991 93 V HN 0.646 nan 8.190 nan 0.000 0.437 94 K N 3.081 123.557 120.400 0.128 0.000 2.202 94 K HA 0.204 4.517 4.320 -0.011 0.000 0.264 94 K C -0.572 176.178 176.600 0.250 0.000 1.010 94 K CA -0.429 55.963 56.287 0.174 0.000 0.940 94 K CB 1.136 33.710 32.500 0.123 0.000 0.983 94 K HN 0.676 nan 8.250 nan 0.000 0.475 95 W N 3.928 125.303 121.300 0.124 0.000 2.322 95 W HA 0.100 4.753 4.660 -0.011 0.000 0.307 95 W C -0.193 176.409 176.519 0.138 0.000 1.220 95 W CA -0.341 57.085 57.345 0.135 0.000 1.210 95 W CB 0.445 30.002 29.460 0.161 0.000 1.223 95 W HN 0.524 nan 8.180 nan 0.000 0.511 96 D N 0.000 120.204 120.400 -0.326 0.000 6.856 96 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 96 D CA 0.000 53.739 54.000 -0.435 0.000 0.868 96 D CB 0.000 40.706 40.800 -0.156 0.000 0.688 96 D HN 0.000 nan 8.370 nan 0.000 0.683