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 2czu_1_A DATA FIRST_RESID 35 DATA SEQUENCE QQDKFLGRWY SAGLASNSSW FREKKAVLYM AKTVVAPSTE GGLNLTSTFL DATA SEQUENCE RKNQcETKIM VLQPAGAPGH YTYSSXXSGS IHSVSVVEAN YDEYALLFSR DATA SEQUENCE GTKGPGQDFR MATLYSRTQT LKDELKEKFT TFSKAQGLTE EDIVFLPQPD DATA SEQUENCE KcIQE 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.148 176.000 0.247 0.000 1.003 35 Q CA 0.000 55.886 55.803 0.139 0.000 1.022 35 Q CB 0.000 28.865 28.738 0.211 0.000 1.108 36 Q N 1.652 121.562 119.800 0.182 0.000 2.133 36 Q HA -0.237 4.124 4.340 0.035 0.000 0.208 36 Q C 0.689 176.834 176.000 0.241 0.000 0.991 36 Q CA 2.436 58.360 55.803 0.202 0.000 0.867 36 Q CB 0.017 28.825 28.738 0.117 0.000 0.911 36 Q HN 0.349 nan 8.270 nan 0.000 0.417 37 D N -0.085 120.390 120.400 0.125 0.000 2.265 37 D HA -0.147 4.514 4.640 0.035 0.000 0.208 37 D C 1.484 177.796 176.300 0.021 0.000 0.977 37 D CA 0.852 54.889 54.000 0.062 0.000 0.871 37 D CB 0.033 40.836 40.800 0.006 0.000 0.925 37 D HN 0.170 nan 8.370 nan 0.000 0.485 38 K N -0.308 120.080 120.400 -0.019 0.000 2.288 38 K HA -0.035 4.306 4.320 0.035 0.000 0.201 38 K C 1.175 177.647 176.600 -0.213 0.000 1.048 38 K CA 0.371 56.454 56.287 -0.340 0.000 0.956 38 K CB -0.211 31.829 32.500 -0.767 0.000 0.746 38 K HN 0.291 nan 8.250 nan 0.000 0.461 39 F N 0.702 120.711 119.950 0.099 0.000 2.693 39 F HA 0.195 4.745 4.527 0.039 0.000 0.303 39 F C 0.986 176.992 175.800 0.344 0.000 1.097 39 F CA -0.352 57.847 58.000 0.332 0.000 1.330 39 F CB -0.249 38.882 39.000 0.219 0.000 1.067 39 F HN -0.212 nan 8.300 nan 0.000 0.565 40 L N -0.318 121.070 121.223 0.275 0.000 2.468 40 L HA 0.512 4.873 4.340 0.035 0.000 0.253 40 L C 1.186 178.130 176.870 0.123 0.000 1.237 40 L CA 0.414 55.357 54.840 0.172 0.000 0.823 40 L CB -0.296 41.805 42.059 0.069 0.000 1.124 40 L HN 0.372 nan 8.230 nan 0.000 0.504 41 G N 0.407 109.244 108.800 0.062 0.000 2.512 41 G HA2 -0.194 3.787 3.960 0.035 0.000 0.210 41 G HA3 -0.194 3.787 3.960 0.035 0.000 0.210 41 G C -0.759 174.108 174.900 -0.056 0.000 1.295 41 G CA -0.439 44.638 45.100 -0.039 0.000 0.934 41 G HN 0.727 nan 8.290 nan 0.000 0.554 42 R N -0.328 120.047 120.500 -0.208 0.000 2.265 42 R HA 0.567 4.928 4.340 0.035 0.000 0.314 42 R C -0.840 175.195 176.300 -0.442 0.000 1.053 42 R CA -0.394 55.552 56.100 -0.255 0.000 0.931 42 R CB 0.396 30.544 30.300 -0.253 0.000 1.024 42 R HN 0.510 nan 8.270 nan 0.000 0.457 43 W N 3.015 124.123 121.300 -0.319 0.000 2.992 43 W HA 0.399 5.084 4.660 0.041 0.000 0.342 43 W C -1.230 175.073 176.519 -0.360 0.000 1.176 43 W CA -0.515 56.693 57.345 -0.228 0.000 1.118 43 W CB 1.210 30.597 29.460 -0.120 0.000 1.457 43 W HN 0.369 nan 8.180 nan 0.000 0.573 44 Y N 0.610 121.228 120.300 0.529 0.000 2.373 44 Y HA 0.361 4.932 4.550 0.035 0.000 0.336 44 Y C 0.188 176.321 175.900 0.389 0.000 0.979 44 Y CA -1.573 56.753 58.100 0.378 0.000 1.080 44 Y CB 1.933 40.537 38.460 0.240 0.000 1.190 44 Y HN 0.254 nan 8.280 nan 0.000 0.446 45 S N 0.780 116.724 115.700 0.407 0.000 2.430 45 S HA 0.515 5.006 4.470 0.035 0.000 0.282 45 S C 0.653 175.300 174.600 0.079 0.000 1.186 45 S CA -0.060 58.160 58.200 0.033 0.000 1.060 45 S CB 1.144 64.330 63.200 -0.024 0.000 0.966 45 S HN 0.847 nan 8.310 nan 0.000 0.501 46 A N 3.212 126.035 122.820 0.005 0.000 2.259 46 A HA 0.664 5.005 4.320 0.035 0.000 0.213 46 A C 0.972 178.537 177.584 -0.031 0.000 1.209 46 A CA 0.189 52.252 52.037 0.044 0.000 0.910 46 A CB 0.166 19.219 19.000 0.090 0.000 0.946 46 A HN 1.068 nan 8.150 nan 0.000 0.497 47 G N -0.474 108.153 108.800 -0.287 0.000 2.682 47 G HA2 0.561 4.542 3.960 0.035 0.000 0.300 47 G HA3 0.561 4.542 3.960 0.035 0.000 0.300 47 G C -1.851 172.799 174.900 -0.416 0.000 1.391 47 G CA -0.353 44.399 45.100 -0.580 0.000 0.990 47 G HN 0.467 nan 8.290 nan 0.000 0.501 48 L N 1.273 122.490 121.223 -0.011 0.000 2.493 48 L HA 0.904 5.264 4.340 0.035 0.000 0.265 48 L C -0.539 176.363 176.870 0.054 0.000 0.954 48 L CA -0.501 54.419 54.840 0.133 0.000 0.844 48 L CB 2.029 44.154 42.059 0.109 0.000 1.302 48 L HN 1.118 nan 8.230 nan 0.000 0.405 49 A N 2.883 125.597 122.820 -0.177 0.000 2.486 49 A HA 0.955 5.296 4.320 0.035 0.000 0.300 49 A C -1.016 176.194 177.584 -0.625 0.000 1.048 49 A CA -0.058 51.684 52.037 -0.491 0.000 0.696 49 A CB 1.973 20.756 19.000 -0.362 0.000 1.278 49 A HN 0.859 nan 8.150 nan 0.000 0.405 50 S N -0.539 114.731 115.700 -0.716 0.000 2.627 50 S HA 0.402 4.893 4.470 0.035 0.000 0.268 50 S C -0.302 174.296 174.600 -0.004 0.000 1.130 50 S CA 0.057 58.071 58.200 -0.310 0.000 0.819 50 S CB 0.789 63.850 63.200 -0.232 0.000 1.100 50 S HN 1.211 nan 8.310 nan 0.000 0.465 51 N N 0.363 119.138 118.700 0.125 0.000 2.171 51 N HA 0.193 4.954 4.740 0.035 0.000 0.212 51 N C 0.558 176.204 175.510 0.226 0.000 1.184 51 N CA -0.335 52.811 53.050 0.161 0.000 0.888 51 N CB 0.645 39.188 38.487 0.093 0.000 1.038 51 N HN 0.359 nan 8.380 nan 0.000 0.517 52 S N 0.059 115.949 115.700 0.317 0.000 2.611 52 S HA 0.054 4.545 4.470 0.035 0.000 0.252 52 S C 1.164 175.890 174.600 0.211 0.000 1.369 52 S CA -0.173 58.176 58.200 0.248 0.000 0.975 52 S CB 0.873 64.184 63.200 0.186 0.000 0.937 52 S HN 0.298 nan 8.310 nan 0.000 0.584 53 S N 0.337 116.130 115.700 0.155 0.000 2.421 53 S HA 0.015 4.506 4.470 0.035 0.000 0.224 53 S C 1.232 175.922 174.600 0.150 0.000 1.035 53 S CA 0.577 58.849 58.200 0.122 0.000 0.953 53 S CB -0.559 62.693 63.200 0.086 0.000 0.810 53 S HN 0.833 nan 8.310 nan 0.000 0.497 54 W N 2.252 123.559 121.300 0.013 0.000 2.315 54 W HA -0.233 4.453 4.660 0.043 0.000 0.323 54 W C 1.845 178.407 176.519 0.071 0.000 1.233 54 W CA 1.503 58.862 57.345 0.023 0.000 1.267 54 W CB -0.858 28.604 29.460 0.002 0.000 1.160 54 W HN 0.256 nan 8.180 nan 0.000 0.474 55 F N 1.617 121.599 119.950 0.052 0.000 2.065 55 F HA -0.242 4.307 4.527 0.036 0.000 0.298 55 F C 2.490 178.170 175.800 -0.200 0.000 1.112 55 F CA 2.761 60.656 58.000 -0.176 0.000 1.212 55 F CB -0.889 38.175 39.000 0.107 0.000 0.975 55 F HN -0.176 nan 8.300 nan 0.000 0.476 56 R N 0.050 120.497 120.500 -0.088 0.000 2.127 56 R HA -0.143 4.218 4.340 0.035 0.000 0.238 56 R C 1.178 177.330 176.300 -0.246 0.000 1.134 56 R CA 1.706 57.697 56.100 -0.180 0.000 0.975 56 R CB -0.427 29.868 30.300 -0.009 0.000 0.865 56 R HN 0.447 nan 8.270 nan 0.000 0.447 57 E N -0.335 119.732 120.200 -0.221 0.000 2.496 57 E HA 0.091 4.462 4.350 0.035 0.000 0.202 57 E C 0.187 176.605 176.600 -0.303 0.000 1.021 57 E CA 0.049 56.324 56.400 -0.208 0.000 1.015 57 E CB 0.673 30.307 29.700 -0.109 0.000 1.102 57 E HN 0.180 nan 8.360 nan 0.000 0.452 58 K N -0.155 119.964 120.400 -0.469 0.000 2.596 58 K HA -0.001 4.340 4.320 0.035 0.000 0.202 58 K C 1.453 177.717 176.600 -0.561 0.000 1.638 58 K CA 0.025 55.996 56.287 -0.527 0.000 1.022 58 K CB 0.495 32.511 32.500 -0.807 0.000 1.382 58 K HN -0.063 nan 8.250 nan 0.000 0.622 59 K N 1.168 121.153 120.400 -0.691 0.000 2.113 59 K HA -0.081 4.260 4.320 0.035 0.000 0.208 59 K C 1.873 178.216 176.600 -0.429 0.000 1.047 59 K CA 1.719 57.569 56.287 -0.728 0.000 0.928 59 K CB -0.269 31.555 32.500 -1.126 0.000 0.716 59 K HN 0.068 nan 8.250 nan 0.000 0.446 60 A N 1.868 124.479 122.820 -0.348 0.000 2.019 60 A HA -0.073 4.268 4.320 0.035 0.000 0.219 60 A C 2.254 179.693 177.584 -0.242 0.000 1.164 60 A CA 1.604 53.490 52.037 -0.250 0.000 0.644 60 A CB -0.519 18.369 19.000 -0.187 0.000 0.805 60 A HN 0.359 nan 8.150 nan 0.000 0.449 61 V N -2.762 117.022 119.914 -0.217 0.000 3.596 61 V HA 0.400 4.541 4.120 0.035 0.000 0.289 61 V C 0.360 176.394 176.094 -0.100 0.000 1.336 61 V CA -0.278 61.952 62.300 -0.118 0.000 1.137 61 V CB -0.875 30.941 31.823 -0.012 0.000 0.966 61 V HN 0.293 nan 8.190 nan 0.000 0.428 62 L N 1.265 122.359 121.223 -0.215 0.000 2.326 62 L HA 0.539 4.900 4.340 0.035 0.000 0.278 62 L C -0.385 176.371 176.870 -0.190 0.000 1.092 62 L CA -0.255 54.534 54.840 -0.085 0.000 0.810 62 L CB 0.674 42.689 42.059 -0.073 0.000 1.153 62 L HN 0.199 nan 8.230 nan 0.000 0.439 63 Y N 1.207 121.563 120.300 0.094 0.000 2.630 63 Y HA 0.407 4.978 4.550 0.034 0.000 0.337 63 Y C 0.379 176.357 175.900 0.131 0.000 1.051 63 Y CA -0.970 57.192 58.100 0.104 0.000 1.121 63 Y CB 1.746 40.272 38.460 0.110 0.000 1.299 63 Y HN 0.466 nan 8.280 nan 0.000 0.498 64 M N 2.122 121.905 119.600 0.305 0.000 2.239 64 M HA 0.513 5.014 4.480 0.035 0.000 0.348 64 M C -0.817 175.662 176.300 0.299 0.000 1.239 64 M CA 0.100 55.550 55.300 0.251 0.000 1.114 64 M CB 0.234 32.960 32.600 0.210 0.000 1.641 64 M HN 0.751 nan 8.290 nan 0.000 0.453 65 A N 5.204 128.207 122.820 0.306 0.000 2.356 65 A HA 0.552 4.892 4.320 0.035 0.000 0.323 65 A C -1.120 176.681 177.584 0.362 0.000 1.119 65 A CA -0.906 51.331 52.037 0.333 0.000 0.790 65 A CB 1.195 20.379 19.000 0.307 0.000 1.273 65 A HN 0.862 nan 8.150 nan 0.000 0.452 66 K N 1.315 121.899 120.400 0.307 0.000 2.240 66 K HA 0.500 4.841 4.320 0.035 0.000 0.271 66 K C -1.214 175.463 176.600 0.129 0.000 1.018 66 K CA -0.027 56.370 56.287 0.185 0.000 0.874 66 K CB 0.795 33.391 32.500 0.160 0.000 1.098 66 K HN 0.616 nan 8.250 nan 0.000 0.458 67 T N 3.262 117.864 114.554 0.080 0.000 2.809 67 T HA 0.276 4.647 4.350 0.035 0.000 0.284 67 T C -0.742 173.971 174.700 0.022 0.000 0.992 67 T CA -0.624 61.516 62.100 0.067 0.000 0.957 67 T CB 1.465 70.373 68.868 0.066 0.000 0.942 67 T HN 0.296 nan 8.240 nan 0.000 0.439 68 V N 4.097 124.018 119.914 0.012 0.000 2.394 68 V HA 0.457 4.597 4.120 0.035 0.000 0.282 68 V C -0.003 176.096 176.094 0.009 0.000 1.031 68 V CA -0.705 61.602 62.300 0.011 0.000 0.881 68 V CB 1.585 33.407 31.823 -0.002 0.000 0.982 68 V HN 0.697 nan 8.190 nan 0.000 0.451 69 V N 4.168 124.110 119.914 0.046 0.000 2.435 69 V HA 0.923 5.064 4.120 0.035 0.000 0.290 69 V C 0.310 176.415 176.094 0.018 0.000 1.030 69 V CA -0.163 62.146 62.300 0.015 0.000 0.881 69 V CB 1.378 33.229 31.823 0.047 0.000 0.983 69 V HN 1.073 nan 8.190 nan 0.000 0.445 70 A N 6.109 128.922 122.820 -0.010 0.000 2.593 70 A HA 0.969 5.310 4.320 0.035 0.000 0.290 70 A C -3.149 174.428 177.584 -0.012 0.000 1.126 70 A CA -1.820 50.215 52.037 -0.003 0.000 0.695 70 A CB 1.925 20.922 19.000 -0.004 0.000 1.290 70 A HN 0.605 nan 8.150 nan 0.000 0.414 71 P HA 0.224 nan 4.420 nan 0.000 0.269 71 P C -0.041 177.257 177.300 -0.003 0.000 1.209 71 P CA 0.192 63.294 63.100 0.002 0.000 0.776 71 P CB 0.802 32.508 31.700 0.011 0.000 0.876 72 S N 0.350 116.050 115.700 0.000 0.000 2.722 72 S HA 0.287 4.778 4.470 0.035 0.000 0.292 72 S C 1.200 175.807 174.600 0.013 0.000 1.135 72 S CA -0.299 57.902 58.200 0.001 0.000 1.003 72 S CB 0.379 63.579 63.200 0.000 0.000 1.067 72 S HN 0.372 nan 8.310 nan 0.000 0.546 73 T N 1.099 115.660 114.554 0.012 0.000 2.665 73 T HA -0.126 4.245 4.350 0.035 0.000 0.268 73 T C 1.343 176.054 174.700 0.019 0.000 1.035 73 T CA 2.152 64.260 62.100 0.014 0.000 1.151 73 T CB -0.545 68.330 68.868 0.012 0.000 0.862 73 T HN 0.763 nan 8.240 nan 0.000 0.438 74 E N 0.082 120.297 120.200 0.025 0.000 2.502 74 E HA 0.230 4.601 4.350 0.035 0.000 0.194 74 E C 1.349 177.971 176.600 0.038 0.000 1.062 74 E CA 0.507 56.925 56.400 0.030 0.000 0.867 74 E CB -0.464 29.256 29.700 0.034 0.000 0.888 74 E HN 0.559 nan 8.360 nan 0.000 0.510 75 G N -1.506 107.318 108.800 0.040 0.000 2.179 75 G HA2 -0.199 3.782 3.960 0.035 0.000 0.220 75 G HA3 -0.199 3.782 3.960 0.035 0.000 0.220 75 G C 0.672 175.622 174.900 0.083 0.000 0.990 75 G CA 0.017 45.148 45.100 0.050 0.000 0.646 75 G HN 0.562 nan 8.290 nan 0.000 0.517 76 G N -0.638 108.217 108.800 0.092 0.000 2.666 76 G HA2 0.676 4.657 3.960 0.035 0.000 0.207 76 G HA3 0.676 4.657 3.960 0.035 0.000 0.207 76 G C -0.089 174.827 174.900 0.026 0.000 1.481 76 G CA -0.606 44.579 45.100 0.142 0.000 1.071 76 G HN 0.748 nan 8.290 nan 0.000 0.572 77 L N 0.042 121.202 121.223 -0.105 0.000 2.365 77 L HA 0.391 4.752 4.340 0.035 0.000 0.273 77 L C -0.981 175.802 176.870 -0.144 0.000 1.000 77 L CA -0.993 53.748 54.840 -0.165 0.000 0.819 77 L CB 2.198 44.058 42.059 -0.332 0.000 1.284 77 L HN 0.230 nan 8.230 nan 0.000 0.418 78 N N 2.491 121.134 118.700 -0.095 0.000 2.438 78 N HA 0.582 5.343 4.740 0.035 0.000 0.282 78 N C -1.202 174.252 175.510 -0.093 0.000 1.037 78 N CA -0.262 52.744 53.050 -0.073 0.000 0.942 78 N CB 1.565 40.030 38.487 -0.036 0.000 1.136 78 N HN 0.295 nan 8.380 nan 0.000 0.481 79 L N 1.904 123.067 121.223 -0.100 0.000 2.342 79 L HA 0.381 4.742 4.340 0.035 0.000 0.276 79 L C -0.162 176.683 176.870 -0.042 0.000 0.997 79 L CA -0.302 54.475 54.840 -0.105 0.000 0.838 79 L CB 1.545 43.501 42.059 -0.171 0.000 1.224 79 L HN 0.410 nan 8.230 nan 0.000 0.416 80 T N 1.709 116.257 114.554 -0.010 0.000 2.753 80 T HA 0.500 4.871 4.350 0.035 0.000 0.297 80 T C -0.030 174.712 174.700 0.069 0.000 0.981 80 T CA -0.407 61.712 62.100 0.032 0.000 0.956 80 T CB 0.742 69.625 68.868 0.025 0.000 0.936 80 T HN 0.440 nan 8.240 nan 0.000 0.463 81 S N 2.494 118.272 115.700 0.131 0.000 2.472 81 S HA 0.594 5.085 4.470 0.035 0.000 0.303 81 S C 0.088 174.887 174.600 0.332 0.000 1.099 81 S CA -0.784 57.548 58.200 0.219 0.000 1.077 81 S CB 1.402 64.733 63.200 0.217 0.000 1.031 81 S HN 0.621 nan 8.310 nan 0.000 0.487 82 T N 4.320 119.045 114.554 0.286 0.000 2.770 82 T HA 0.678 5.049 4.350 0.035 0.000 0.283 82 T C -0.725 174.160 174.700 0.309 0.000 0.988 82 T CA -0.413 61.798 62.100 0.186 0.000 0.957 82 T CB -0.103 68.824 68.868 0.098 0.000 0.930 82 T HN 0.503 nan 8.240 nan 0.000 0.443 83 F N 1.399 121.402 119.950 0.088 0.000 2.662 83 F HA 0.799 5.349 4.527 0.038 0.000 0.312 83 F C -1.641 174.201 175.800 0.070 0.000 1.113 83 F CA -2.021 56.041 58.000 0.103 0.000 0.951 83 F CB 0.855 39.940 39.000 0.140 0.000 1.344 83 F HN 0.305 nan 8.300 nan 0.000 0.462 84 L N 3.023 124.366 121.223 0.199 0.000 2.257 84 L HA 0.560 4.921 4.340 0.035 0.000 0.290 84 L C 0.870 177.862 176.870 0.204 0.000 1.044 84 L CA 0.035 54.898 54.840 0.040 0.000 0.810 84 L CB 0.927 42.897 42.059 -0.149 0.000 1.193 84 L HN 0.877 nan 8.230 nan 0.000 0.425 85 R N 4.095 124.672 120.500 0.129 0.000 2.051 85 R HA 0.269 4.630 4.340 0.035 0.000 0.218 85 R C -0.185 176.203 176.300 0.147 0.000 1.188 85 R CA 1.267 57.502 56.100 0.225 0.000 0.992 85 R CB 0.333 30.738 30.300 0.176 0.000 0.883 85 R HN 0.587 nan 8.270 nan 0.000 0.444 86 K N 0.649 121.092 120.400 0.072 0.000 3.050 86 K HA 0.251 4.592 4.320 0.035 0.000 0.185 86 K C -1.144 175.464 176.600 0.013 0.000 1.147 86 K CA -0.151 56.168 56.287 0.054 0.000 0.916 86 K CB 0.948 33.481 32.500 0.055 0.000 1.119 86 K HN 0.262 nan 8.250 nan 0.000 0.605 87 N N 1.663 120.354 118.700 -0.014 0.000 2.741 87 N HA -0.242 4.519 4.740 0.035 0.000 0.250 87 N C -0.905 174.578 175.510 -0.046 0.000 1.115 87 N CA 1.145 54.170 53.050 -0.041 0.000 0.724 87 N CB -0.769 37.705 38.487 -0.020 0.000 1.090 87 N HN 0.663 nan 8.380 nan 0.000 0.558 88 Q N -0.498 119.270 119.800 -0.053 0.000 2.340 88 Q HA 0.505 4.865 4.340 0.035 0.000 0.276 88 Q C -1.274 174.660 176.000 -0.110 0.000 1.048 88 Q CA -0.744 55.019 55.803 -0.067 0.000 0.832 88 Q CB 1.457 30.164 28.738 -0.052 0.000 1.373 88 Q HN 0.330 nan 8.270 nan 0.000 0.409 89 c N 3.278 121.806 118.600 -0.121 0.000 2.373 89 c HA 0.419 5.010 4.570 0.035 0.000 0.354 89 c C 0.083 174.021 174.090 -0.253 0.000 1.249 89 c CA -0.234 55.994 56.329 -0.168 0.000 1.784 89 c CB -0.571 41.875 42.510 -0.107 0.000 2.408 89 c HN 0.740 nan 8.230 nan 0.000 0.542 90 E N 0.768 120.668 120.200 -0.500 0.000 2.281 90 E HA 0.595 4.966 4.350 0.035 0.000 0.262 90 E C -0.618 175.587 176.600 -0.659 0.000 0.933 90 E CA -0.405 55.621 56.400 -0.624 0.000 0.809 90 E CB 1.987 31.178 29.700 -0.848 0.000 1.242 90 E HN 0.580 nan 8.360 nan 0.000 0.418 91 T N 1.519 115.888 114.554 -0.308 0.000 2.881 91 T HA 0.390 4.761 4.350 0.035 0.000 0.290 91 T C -1.185 173.590 174.700 0.126 0.000 1.000 91 T CA -0.699 61.374 62.100 -0.045 0.000 0.978 91 T CB 1.250 70.109 68.868 -0.015 0.000 0.997 91 T HN 0.294 nan 8.240 nan 0.000 0.443 92 K N 3.178 123.761 120.400 0.304 0.000 2.426 92 K HA 0.716 5.057 4.320 0.035 0.000 0.251 92 K C -1.478 175.207 176.600 0.141 0.000 0.941 92 K CA -0.815 55.623 56.287 0.253 0.000 0.808 92 K CB 1.566 34.283 32.500 0.361 0.000 1.265 92 K HN 0.515 nan 8.250 nan 0.000 0.432 93 I N 4.647 125.266 120.570 0.082 0.000 2.389 93 I HA 0.329 4.520 4.170 0.035 0.000 0.288 93 I C -0.508 175.618 176.117 0.015 0.000 0.999 93 I CA -0.709 60.614 61.300 0.038 0.000 1.129 93 I CB 1.728 39.744 38.000 0.028 0.000 1.288 93 I HN 0.508 nan 8.210 nan 0.000 0.444 94 M N 6.107 125.693 119.600 -0.024 0.000 2.436 94 M HA 0.505 5.006 4.480 0.035 0.000 0.331 94 M C -0.942 175.324 176.300 -0.058 0.000 1.135 94 M CA -0.920 54.349 55.300 -0.051 0.000 0.987 94 M CB 2.688 35.188 32.600 -0.167 0.000 1.687 94 M HN 0.178 nan 8.290 nan 0.000 0.445 95 V N 4.717 124.623 119.914 -0.013 0.000 2.334 95 V HA 0.377 4.518 4.120 0.035 0.000 0.281 95 V C -0.292 175.801 176.094 -0.001 0.000 1.016 95 V CA -0.562 61.729 62.300 -0.016 0.000 0.832 95 V CB 1.433 33.265 31.823 0.014 0.000 0.999 95 V HN 0.696 nan 8.190 nan 0.000 0.439 96 L N 5.764 126.939 121.223 -0.080 0.000 2.268 96 L HA 0.396 4.756 4.340 0.035 0.000 0.289 96 L C 0.202 177.109 176.870 0.061 0.000 1.064 96 L CA -0.367 54.431 54.840 -0.070 0.000 0.824 96 L CB 0.780 42.586 42.059 -0.422 0.000 1.202 96 L HN 0.574 nan 8.230 nan 0.000 0.433 97 Q N 5.419 125.308 119.800 0.148 0.000 2.314 97 Q HA 0.275 4.636 4.340 0.035 0.000 0.258 97 Q C -2.152 173.993 176.000 0.242 0.000 0.954 97 Q CA -1.901 53.996 55.803 0.156 0.000 0.890 97 Q CB 0.923 29.722 28.738 0.102 0.000 1.210 97 Q HN 0.323 nan 8.270 nan 0.000 0.410 98 P HA -0.028 nan 4.420 nan 0.000 0.265 98 P C -0.835 176.491 177.300 0.043 0.000 1.187 98 P CA 0.168 63.337 63.100 0.115 0.000 0.766 98 P CB 0.581 32.323 31.700 0.069 0.000 0.820 99 A N 2.474 125.274 122.820 -0.032 0.000 2.985 99 A HA 0.551 4.892 4.320 0.035 0.000 0.303 99 A C 1.307 178.862 177.584 -0.047 0.000 1.048 99 A CA 0.085 52.116 52.037 -0.010 0.000 1.016 99 A CB -0.910 18.108 19.000 0.030 0.000 1.118 99 A HN 0.708 nan 8.150 nan 0.000 0.529 100 G N -1.170 107.599 108.800 -0.051 0.000 2.212 100 G HA2 0.171 4.152 3.960 0.035 0.000 0.266 100 G HA3 0.171 4.152 3.960 0.035 0.000 0.266 100 G C 0.382 175.227 174.900 -0.092 0.000 0.978 100 G CA 0.471 45.531 45.100 -0.067 0.000 0.632 100 G HN 2.224 nan 8.290 nan 0.000 0.537 101 A N -0.800 121.958 122.820 -0.102 0.000 2.594 101 A HA 0.762 5.103 4.320 0.035 0.000 0.296 101 A C -3.086 174.479 177.584 -0.032 0.000 1.061 101 A CA -0.833 51.155 52.037 -0.082 0.000 0.689 101 A CB 1.168 20.055 19.000 -0.189 0.000 1.280 101 A HN 0.117 nan 8.150 nan 0.000 0.406 102 P HA 0.331 nan 4.420 nan 0.000 0.261 102 P C 1.051 178.291 177.300 -0.100 0.000 1.183 102 P CA 2.238 65.300 63.100 -0.064 0.000 0.761 102 P CB 0.585 32.275 31.700 -0.017 0.000 0.785 103 G N 1.664 110.265 108.800 -0.332 0.000 2.176 103 G HA2 -0.181 3.800 3.960 0.035 0.000 0.253 103 G HA3 -0.181 3.800 3.960 0.035 0.000 0.253 103 G C -0.021 174.429 174.900 -0.749 0.000 0.979 103 G CA -0.421 44.416 45.100 -0.438 0.000 0.641 103 G HN 0.683 nan 8.290 nan 0.000 0.530 104 H N -0.863 117.774 119.070 -0.721 0.000 2.547 104 H HA 0.629 5.203 4.556 0.030 0.000 0.342 104 H C -0.702 174.187 175.328 -0.731 0.000 1.048 104 H CA -0.289 55.459 56.048 -0.499 0.000 1.204 104 H CB 1.370 30.986 29.762 -0.243 0.000 1.493 104 H HN 0.291 nan 8.280 nan 0.000 0.511 105 Y N -0.001 120.343 120.300 0.072 0.000 2.638 105 Y HA 0.341 4.908 4.550 0.029 0.000 0.339 105 Y C 0.429 176.380 175.900 0.085 0.000 1.084 105 Y CA -0.986 57.149 58.100 0.057 0.000 1.068 105 Y CB 1.919 40.387 38.460 0.014 0.000 1.294 105 Y HN 0.500 nan 8.280 nan 0.000 0.480 106 T N -1.245 113.465 114.554 0.258 0.000 2.887 106 T HA 0.656 5.027 4.350 0.035 0.000 0.288 106 T C -1.672 173.162 174.700 0.224 0.000 1.021 106 T CA -0.778 61.436 62.100 0.190 0.000 1.000 106 T CB 1.807 70.740 68.868 0.109 0.000 1.034 106 T HN 0.654 nan 8.240 nan 0.000 0.467 107 Y N 0.999 121.324 120.300 0.042 0.000 2.433 107 Y HA 0.666 5.250 4.550 0.057 0.000 0.337 107 Y C -0.692 175.136 175.900 -0.119 0.000 1.026 107 Y CA -1.199 56.885 58.100 -0.027 0.000 1.037 107 Y CB 1.941 40.391 38.460 -0.018 0.000 1.245 107 Y HN 0.835 nan 8.280 nan 0.000 0.443 108 S N 4.869 120.401 115.700 -0.279 0.000 2.416 108 S HA 0.450 4.941 4.470 0.035 0.000 0.287 108 S C -0.101 174.089 174.600 -0.682 0.000 1.139 108 S CA -0.136 57.794 58.200 -0.450 0.000 1.058 108 S CB 0.038 63.139 63.200 -0.166 0.000 0.967 108 S HN 0.860 nan 8.310 nan 0.000 0.495 113 G N 1.456 110.147 108.800 -0.181 0.000 2.347 113 G HA2 -0.347 3.633 3.960 0.035 0.000 0.247 113 G HA3 -0.347 3.633 3.960 0.035 0.000 0.247 113 G C 0.435 175.226 174.900 -0.180 0.000 1.037 113 G CA 1.032 46.040 45.100 -0.152 0.000 0.622 113 G HN 1.896 nan 8.290 nan 0.000 0.521 114 S N 0.970 116.557 115.700 -0.189 0.000 2.596 114 S HA 0.638 5.129 4.470 0.035 0.000 0.260 114 S C 0.426 174.845 174.600 -0.302 0.000 1.336 114 S CA -0.239 57.870 58.200 -0.151 0.000 0.993 114 S CB 1.325 64.508 63.200 -0.028 0.000 0.923 114 S HN 0.532 nan 8.310 nan 0.000 0.567 115 I N 1.300 121.772 120.570 -0.164 0.000 2.525 115 I HA 0.416 4.607 4.170 0.035 0.000 0.301 115 I C 0.273 176.410 176.117 0.032 0.000 0.992 115 I CA -0.457 60.714 61.300 -0.215 0.000 1.162 115 I CB 1.327 39.273 38.000 -0.089 0.000 1.332 115 I HN 0.814 nan 8.210 nan 0.000 0.458 116 H N 2.271 121.261 119.070 -0.134 0.000 2.679 116 H HA 0.452 5.011 4.556 0.004 0.000 0.367 116 H C -0.660 174.704 175.328 0.060 0.000 1.162 116 H CA -0.813 55.241 56.048 0.010 0.000 1.181 116 H CB 2.114 31.956 29.762 0.134 0.000 1.693 116 H HN 0.403 nan 8.280 nan 0.000 0.538 117 S N 2.117 117.913 115.700 0.160 0.000 2.520 117 S HA 0.250 4.741 4.470 0.035 0.000 0.324 117 S C -0.338 174.326 174.600 0.107 0.000 1.069 117 S CA -0.686 57.592 58.200 0.129 0.000 1.121 117 S CB 0.702 63.959 63.200 0.096 0.000 0.971 117 S HN 0.233 nan 8.310 nan 0.000 0.463 118 V N 3.843 123.858 119.914 0.168 0.000 2.472 118 V HA 0.719 4.860 4.120 0.035 0.000 0.290 118 V C 0.185 176.350 176.094 0.118 0.000 1.037 118 V CA -0.544 61.841 62.300 0.141 0.000 0.908 118 V CB 1.564 33.497 31.823 0.183 0.000 0.985 118 V HN 0.907 nan 8.190 nan 0.000 0.454 119 S N 3.185 118.924 115.700 0.065 0.000 2.549 119 S HA 0.691 5.182 4.470 0.035 0.000 0.280 119 S C -0.981 173.573 174.600 -0.078 0.000 1.109 119 S CA -0.806 57.320 58.200 -0.122 0.000 0.905 119 S CB 1.846 64.986 63.200 -0.100 0.000 1.081 119 S HN 0.357 nan 8.310 nan 0.000 0.477 120 V N 3.905 123.704 119.914 -0.193 0.000 2.372 120 V HA 0.134 4.275 4.120 0.035 0.000 0.261 120 V C 1.273 177.289 176.094 -0.130 0.000 1.055 120 V CA -0.295 61.920 62.300 -0.143 0.000 0.930 120 V CB 0.397 32.094 31.823 -0.210 0.000 1.031 120 V HN 0.893 nan 8.190 nan 0.000 0.479 121 V N 3.584 123.424 119.914 -0.124 0.000 2.270 121 V HA -0.039 4.102 4.120 0.035 0.000 0.245 121 V C 0.887 176.916 176.094 -0.108 0.000 1.043 121 V CA 1.637 63.823 62.300 -0.190 0.000 1.014 121 V CB -0.185 31.331 31.823 -0.511 0.000 0.645 121 V HN 0.956 nan 8.190 nan 0.000 0.447 122 E N -1.757 118.417 120.200 -0.043 0.000 2.390 122 E HA 0.631 5.002 4.350 0.035 0.000 0.280 122 E C -1.452 175.213 176.600 0.108 0.000 0.992 122 E CA -0.077 56.359 56.400 0.061 0.000 0.790 122 E CB 2.315 32.091 29.700 0.127 0.000 1.248 122 E HN 0.280 nan 8.360 nan 0.000 0.447 123 A N 2.724 125.559 122.820 0.025 0.000 2.590 123 A HA 0.478 4.819 4.320 0.035 0.000 0.294 123 A C -1.968 175.461 177.584 -0.259 0.000 1.046 123 A CA -0.760 51.180 52.037 -0.161 0.000 0.684 123 A CB 1.759 20.906 19.000 0.245 0.000 1.279 123 A HN 0.432 nan 8.150 nan 0.000 0.415 124 N N 0.988 119.341 118.700 -0.579 0.000 2.576 124 N HA 0.254 5.015 4.740 0.035 0.000 0.269 124 N C 0.393 175.706 175.510 -0.329 0.000 1.058 124 N CA -0.537 52.249 53.050 -0.439 0.000 0.860 124 N CB 0.847 39.061 38.487 -0.455 0.000 1.249 124 N HN 0.758 nan 8.380 nan 0.000 0.525 125 Y N 1.435 121.507 120.300 -0.379 0.000 2.425 125 Y HA -0.025 4.545 4.550 0.034 0.000 0.285 125 Y C 0.470 176.180 175.900 -0.316 0.000 1.170 125 Y CA 1.047 58.845 58.100 -0.504 0.000 1.304 125 Y CB -0.153 37.775 38.460 -0.887 0.000 0.972 125 Y HN 0.288 nan 8.280 nan 0.000 0.558 126 D N -0.317 119.819 120.400 -0.441 0.000 2.349 126 D HA 0.056 4.717 4.640 0.035 0.000 0.214 126 D C 1.193 177.384 176.300 -0.182 0.000 1.063 126 D CA 0.523 54.351 54.000 -0.286 0.000 0.847 126 D CB 0.342 40.950 40.800 -0.320 0.000 0.933 126 D HN 0.690 nan 8.370 nan 0.000 0.513 127 E N -1.325 118.819 120.200 -0.094 0.000 2.940 127 E HA 0.099 4.470 4.350 0.035 0.000 0.203 127 E C -0.316 176.524 176.600 0.400 0.000 0.995 127 E CA -0.032 56.438 56.400 0.117 0.000 1.396 127 E CB 1.520 31.341 29.700 0.202 0.000 1.310 127 E HN 0.173 nan 8.360 nan 0.000 0.613 128 Y N -1.052 119.483 120.300 0.391 0.000 2.713 128 Y HA 0.753 5.323 4.550 0.033 0.000 0.335 128 Y C -1.889 174.271 175.900 0.433 0.000 1.222 128 Y CA -1.511 56.902 58.100 0.521 0.000 1.061 128 Y CB 1.083 39.706 38.460 0.272 0.000 1.314 128 Y HN -0.108 nan 8.280 nan 0.000 0.453 129 A N 2.323 125.377 122.820 0.390 0.000 2.429 129 A HA 0.615 4.956 4.320 0.035 0.000 0.289 129 A C -2.264 175.465 177.584 0.241 0.000 1.043 129 A CA -0.608 51.521 52.037 0.153 0.000 0.722 129 A CB 1.333 20.198 19.000 -0.226 0.000 1.243 129 A HN 0.944 nan 8.150 nan 0.000 0.415 130 L N 4.310 125.670 121.223 0.229 0.000 2.262 130 L HA 0.561 4.922 4.340 0.035 0.000 0.288 130 L C -1.190 175.709 176.870 0.049 0.000 1.035 130 L CA -0.555 54.379 54.840 0.156 0.000 0.820 130 L CB 0.627 42.748 42.059 0.104 0.000 1.204 130 L HN 0.671 nan 8.230 nan 0.000 0.424 131 L N 4.501 125.783 121.223 0.098 0.000 2.334 131 L HA 0.490 4.850 4.340 0.035 0.000 0.273 131 L C -0.893 176.098 176.870 0.202 0.000 1.013 131 L CA -0.653 54.244 54.840 0.096 0.000 0.816 131 L CB 2.039 44.153 42.059 0.091 0.000 1.278 131 L HN 0.440 nan 8.230 nan 0.000 0.431 132 F N 1.588 121.568 119.950 0.049 0.000 2.507 132 F HA 0.562 5.112 4.527 0.038 0.000 0.325 132 F C -0.239 175.591 175.800 0.051 0.000 1.116 132 F CA -0.347 57.729 58.000 0.127 0.000 0.930 132 F CB 1.975 41.112 39.000 0.228 0.000 1.146 132 F HN 0.338 nan 8.300 nan 0.000 0.447 133 S N 6.252 121.428 115.700 -0.873 0.000 2.532 133 S HA 0.706 5.197 4.470 0.035 0.000 0.299 133 S C -1.233 172.651 174.600 -1.194 0.000 1.105 133 S CA -0.800 56.975 58.200 -0.707 0.000 1.018 133 S CB 0.821 63.848 63.200 -0.288 0.000 1.021 133 S HN 0.824 nan 8.310 nan 0.000 0.483 134 R N 2.513 122.526 120.500 -0.812 0.000 2.621 134 R HA 0.813 5.174 4.340 0.035 0.000 0.292 134 R C -0.033 176.004 176.300 -0.438 0.000 0.969 134 R CA -1.078 54.587 56.100 -0.725 0.000 0.887 134 R CB 1.425 31.538 30.300 -0.312 0.000 1.180 134 R HN 0.587 nan 8.270 nan 0.000 0.450 135 G N 0.252 108.771 108.800 -0.470 0.000 2.733 135 G HA2 0.682 4.663 3.960 0.035 0.000 0.288 135 G HA3 0.682 4.663 3.960 0.035 0.000 0.288 135 G C -1.326 173.659 174.900 0.142 0.000 1.373 135 G CA -0.785 44.353 45.100 0.064 0.000 0.895 135 G HN 0.431 nan 8.290 nan 0.000 0.479 136 T N 0.357 115.019 114.554 0.180 0.000 3.842 136 T HA 0.197 4.568 4.350 0.035 0.000 0.336 136 T C 0.530 175.286 174.700 0.094 0.000 0.900 136 T CA -0.704 61.470 62.100 0.122 0.000 1.022 136 T CB 1.452 70.360 68.868 0.066 0.000 1.068 136 T HN 0.546 nan 8.240 nan 0.000 0.464 137 K N 1.453 121.904 120.400 0.085 0.000 2.442 137 K HA 0.343 4.684 4.320 0.035 0.000 0.198 137 K C 1.228 177.848 176.600 0.034 0.000 1.042 137 K CA 0.282 56.596 56.287 0.046 0.000 0.958 137 K CB 0.229 32.748 32.500 0.032 0.000 0.766 137 K HN 0.765 nan 8.250 nan 0.000 0.474 138 G N 0.703 109.526 108.800 0.040 0.000 2.320 138 G HA2 0.072 4.053 3.960 0.035 0.000 0.297 138 G HA3 0.072 4.053 3.960 0.035 0.000 0.297 138 G C -3.224 171.693 174.900 0.029 0.000 1.344 138 G CA -1.271 43.846 45.100 0.028 0.000 0.851 138 G HN -0.308 nan 8.290 nan 0.000 0.567 139 P HA 0.313 nan 4.420 nan 0.000 0.257 139 P C 0.982 178.295 177.300 0.021 0.000 1.227 139 P CA 2.190 65.302 63.100 0.020 0.000 0.981 139 P CB 0.311 32.020 31.700 0.014 0.000 1.044 140 G N 3.177 111.992 108.800 0.025 0.000 2.201 140 G HA2 -0.231 3.750 3.960 0.035 0.000 0.212 140 G HA3 -0.231 3.750 3.960 0.035 0.000 0.212 140 G C 0.425 175.347 174.900 0.037 0.000 0.994 140 G CA -0.418 44.698 45.100 0.026 0.000 0.644 140 G HN 0.533 nan 8.290 nan 0.000 0.508 141 Q N 1.636 121.463 119.800 0.044 0.000 2.341 141 Q HA 0.249 4.610 4.340 0.035 0.000 0.325 141 Q C -0.954 175.100 176.000 0.090 0.000 0.920 141 Q CA -0.327 55.511 55.803 0.059 0.000 1.065 141 Q CB 0.485 29.252 28.738 0.048 0.000 1.218 141 Q HN 0.541 nan 8.270 nan 0.000 0.434 142 D N 1.687 122.136 120.400 0.082 0.000 2.308 142 D HA 0.217 4.878 4.640 0.035 0.000 0.251 142 D C -0.289 176.086 176.300 0.126 0.000 1.127 142 D CA -0.148 53.903 54.000 0.086 0.000 0.876 142 D CB 0.658 41.478 40.800 0.034 0.000 1.176 142 D HN 0.179 nan 8.370 nan 0.000 0.446 143 F N 0.047 119.966 119.950 -0.052 0.000 2.563 143 F HA 0.662 5.191 4.527 0.003 0.000 0.316 143 F C -0.769 174.946 175.800 -0.142 0.000 1.076 143 F CA -1.104 56.852 58.000 -0.074 0.000 0.921 143 F CB 1.708 40.666 39.000 -0.070 0.000 1.209 143 F HN 0.039 nan 8.300 nan 0.000 0.462 144 R N 4.348 124.443 120.500 -0.676 0.000 2.750 144 R HA 0.682 5.043 4.340 0.035 0.000 0.281 144 R C -1.521 174.405 176.300 -0.624 0.000 0.972 144 R CA -1.161 54.467 56.100 -0.786 0.000 0.912 144 R CB 2.425 32.588 30.300 -0.228 0.000 1.187 144 R HN 0.962 nan 8.270 nan 0.000 0.464 145 M N 1.693 120.881 119.600 -0.687 0.000 2.277 145 M HA 0.527 5.028 4.480 0.035 0.000 0.282 145 M C -1.789 174.411 176.300 -0.166 0.000 1.074 145 M CA -0.413 54.705 55.300 -0.303 0.000 0.954 145 M CB 2.143 34.693 32.600 -0.084 0.000 1.672 145 M HN 0.783 nan 8.290 nan 0.000 0.471 146 A N 3.253 126.076 122.820 0.006 0.000 2.292 146 A HA 0.827 5.168 4.320 0.035 0.000 0.319 146 A C -0.723 177.068 177.584 0.344 0.000 1.206 146 A CA -0.387 51.809 52.037 0.264 0.000 0.835 146 A CB 0.809 19.930 19.000 0.202 0.000 1.164 146 A HN 0.757 nan 8.150 nan 0.000 0.505 147 T N 2.601 117.337 114.554 0.304 0.000 2.848 147 T HA 0.504 4.875 4.350 0.035 0.000 0.285 147 T C -1.001 173.670 174.700 -0.048 0.000 0.995 147 T CA -0.282 61.853 62.100 0.059 0.000 0.970 147 T CB 1.208 69.996 68.868 -0.133 0.000 0.976 147 T HN 0.558 nan 8.240 nan 0.000 0.441 148 L N 4.082 125.074 121.223 -0.385 0.000 2.316 148 L HA 0.590 4.951 4.340 0.035 0.000 0.280 148 L C -1.641 175.057 176.870 -0.287 0.000 1.006 148 L CA -0.645 53.990 54.840 -0.342 0.000 0.836 148 L CB 0.243 41.886 42.059 -0.695 0.000 1.221 148 L HN 0.572 nan 8.230 nan 0.000 0.418 149 Y N 2.649 122.965 120.300 0.027 0.000 2.352 149 Y HA 0.689 5.258 4.550 0.032 0.000 0.326 149 Y C 0.545 176.675 175.900 0.382 0.000 1.166 149 Y CA -0.080 58.094 58.100 0.124 0.000 1.182 149 Y CB 2.077 40.446 38.460 -0.151 0.000 1.216 149 Y HN 0.635 nan 8.280 nan 0.000 0.474 150 S N 1.752 117.891 115.700 0.731 0.000 2.541 150 S HA 0.438 4.929 4.470 0.035 0.000 0.280 150 S C 0.500 175.466 174.600 0.609 0.000 1.112 150 S CA -0.853 57.733 58.200 0.643 0.000 0.925 150 S CB 1.126 64.559 63.200 0.387 0.000 1.067 150 S HN 0.688 nan 8.310 nan 0.000 0.479 151 R N 1.309 121.983 120.500 0.290 0.000 2.189 151 R HA 0.060 4.420 4.340 0.035 0.000 0.218 151 R C 0.978 177.420 176.300 0.236 0.000 1.074 151 R CA 1.018 57.098 56.100 -0.033 0.000 0.991 151 R CB -0.850 29.303 30.300 -0.244 0.000 0.883 151 R HN 0.841 nan 8.270 nan 0.000 0.457 152 T N -3.365 111.349 114.554 0.266 0.000 2.932 152 T HA 0.294 4.665 4.350 0.035 0.000 0.289 152 T C 0.840 175.559 174.700 0.032 0.000 1.039 152 T CA -0.793 61.405 62.100 0.163 0.000 1.024 152 T CB 2.256 71.160 68.868 0.059 0.000 1.090 152 T HN -0.059 nan 8.240 nan 0.000 0.496 153 Q N 0.081 119.697 119.800 -0.306 0.000 2.369 153 Q HA 0.076 4.437 4.340 0.035 0.000 0.206 153 Q C 0.260 176.181 176.000 -0.132 0.000 0.963 153 Q CA 0.683 56.248 55.803 -0.397 0.000 0.894 153 Q CB 0.159 28.588 28.738 -0.515 0.000 0.965 153 Q HN 0.647 nan 8.270 nan 0.000 0.475 154 T N 0.762 115.271 114.554 -0.075 0.000 2.875 154 T HA 0.413 4.784 4.350 0.035 0.000 0.284 154 T C -0.971 173.719 174.700 -0.016 0.000 0.995 154 T CA -0.412 61.662 62.100 -0.043 0.000 1.060 154 T CB 1.103 69.947 68.868 -0.040 0.000 0.967 154 T HN -0.074 nan 8.240 nan 0.000 0.476 155 L N 3.429 124.629 121.223 -0.038 0.000 2.356 155 L HA 0.468 4.829 4.340 0.035 0.000 0.277 155 L C -0.242 176.575 176.870 -0.088 0.000 0.996 155 L CA -0.481 54.328 54.840 -0.051 0.000 0.822 155 L CB 1.323 43.334 42.059 -0.079 0.000 1.256 155 L HN 0.490 nan 8.230 nan 0.000 0.413 156 K N 3.004 123.363 120.400 -0.069 0.000 2.298 156 K HA 0.120 4.461 4.320 0.035 0.000 0.280 156 K C 0.285 176.819 176.600 -0.110 0.000 1.032 156 K CA -0.236 56.007 56.287 -0.074 0.000 0.958 156 K CB 0.871 33.343 32.500 -0.045 0.000 0.978 156 K HN 0.574 nan 8.250 nan 0.000 0.472 157 D N 2.433 122.768 120.400 -0.109 0.000 2.172 157 D HA -0.210 4.451 4.640 0.035 0.000 0.196 157 D C 1.055 177.303 176.300 -0.086 0.000 0.999 157 D CA 1.609 55.536 54.000 -0.122 0.000 0.856 157 D CB 0.136 40.884 40.800 -0.086 0.000 0.934 157 D HN 0.539 nan 8.370 nan 0.000 0.453 158 E N -0.127 120.037 120.200 -0.061 0.000 2.204 158 E HA -0.117 4.253 4.350 0.035 0.000 0.195 158 E C 1.712 178.280 176.600 -0.054 0.000 0.990 158 E CA 0.361 56.737 56.400 -0.041 0.000 0.821 158 E CB -0.159 29.521 29.700 -0.033 0.000 0.750 158 E HN 0.206 nan 8.360 nan 0.000 0.477 159 L N 0.738 121.907 121.223 -0.089 0.000 2.179 159 L HA -0.014 4.347 4.340 0.035 0.000 0.208 159 L C 1.620 178.487 176.870 -0.004 0.000 1.096 159 L CA 1.610 56.377 54.840 -0.123 0.000 0.779 159 L CB -0.074 41.886 42.059 -0.165 0.000 0.922 159 L HN -0.066 nan 8.230 nan 0.000 0.443 160 K N -0.542 119.825 120.400 -0.055 0.000 2.097 160 K HA -0.152 4.189 4.320 0.035 0.000 0.205 160 K C 1.866 178.613 176.600 0.246 0.000 1.050 160 K CA 1.524 57.797 56.287 -0.022 0.000 0.938 160 K CB -0.082 32.084 32.500 -0.556 0.000 0.718 160 K HN 0.440 nan 8.250 nan 0.000 0.442 161 E N 0.956 121.219 120.200 0.105 0.000 2.072 161 E HA -0.194 4.177 4.350 0.035 0.000 0.191 161 E C 2.059 178.746 176.600 0.145 0.000 0.985 161 E CA 0.904 57.376 56.400 0.120 0.000 0.801 161 E CB 0.004 29.736 29.700 0.053 0.000 0.750 161 E HN 0.221 nan 8.360 nan 0.000 0.452 162 K N 0.548 121.022 120.400 0.124 0.000 2.057 162 K HA -0.189 4.152 4.320 0.035 0.000 0.207 162 K C 2.067 178.810 176.600 0.239 0.000 1.049 162 K CA 1.083 57.447 56.287 0.128 0.000 0.931 162 K CB -0.181 32.344 32.500 0.041 0.000 0.714 162 K HN 0.014 nan 8.250 nan 0.000 0.440 163 F N 1.884 121.921 119.950 0.145 0.000 2.102 163 F HA -0.183 4.364 4.527 0.033 0.000 0.298 163 F C 2.166 178.078 175.800 0.186 0.000 1.105 163 F CA 1.921 60.040 58.000 0.200 0.000 1.239 163 F CB -0.760 38.390 39.000 0.250 0.000 0.991 163 F HN 0.007 nan 8.300 nan 0.000 0.474 164 T N -0.485 114.187 114.554 0.197 0.000 2.684 164 T HA -0.195 4.176 4.350 0.035 0.000 0.267 164 T C 1.897 176.580 174.700 -0.028 0.000 1.036 164 T CA 2.130 64.250 62.100 0.033 0.000 1.148 164 T CB -0.712 68.260 68.868 0.172 0.000 0.863 164 T HN 0.304 nan 8.240 nan 0.000 0.436 165 T N 1.900 116.483 114.554 0.049 0.000 2.652 165 T HA -0.083 4.288 4.350 0.035 0.000 0.267 165 T C 1.566 176.272 174.700 0.010 0.000 1.039 165 T CA 1.285 63.404 62.100 0.032 0.000 1.153 165 T CB -0.583 68.327 68.868 0.070 0.000 0.863 165 T HN 0.373 nan 8.240 nan 0.000 0.428 166 F N 2.216 122.115 119.950 -0.086 0.000 2.134 166 F HA -0.127 4.418 4.527 0.030 0.000 0.299 166 F C 2.483 178.174 175.800 -0.183 0.000 1.097 166 F CA 1.179 59.111 58.000 -0.113 0.000 1.264 166 F CB -0.653 38.304 39.000 -0.071 0.000 1.001 166 F HN 0.044 nan 8.300 nan 0.000 0.479 167 S N 0.420 115.875 115.700 -0.408 0.000 2.368 167 S HA -0.196 4.295 4.470 0.035 0.000 0.225 167 S C 1.915 176.276 174.600 -0.398 0.000 1.030 167 S CA 1.545 59.427 58.200 -0.530 0.000 0.999 167 S CB -0.326 62.536 63.200 -0.563 0.000 0.844 167 S HN 0.425 nan 8.310 nan 0.000 0.459 168 K N 1.390 121.628 120.400 -0.271 0.000 2.103 168 K HA 0.121 4.462 4.320 0.035 0.000 0.204 168 K C 2.151 178.626 176.600 -0.209 0.000 1.052 168 K CA 0.962 57.135 56.287 -0.190 0.000 0.945 168 K CB -0.248 32.184 32.500 -0.114 0.000 0.722 168 K HN 0.320 nan 8.250 nan 0.000 0.443 169 A N 1.100 123.770 122.820 -0.249 0.000 2.248 169 A HA -0.110 4.231 4.320 0.035 0.000 0.210 169 A C 1.423 178.809 177.584 -0.331 0.000 1.174 169 A CA 1.073 52.968 52.037 -0.237 0.000 0.750 169 A CB 0.006 18.892 19.000 -0.189 0.000 0.780 169 A HN 0.174 nan 8.150 nan 0.000 0.478 170 Q N -1.476 118.073 119.800 -0.419 0.000 2.179 170 Q HA 0.239 4.600 4.340 0.035 0.000 0.213 170 Q C 0.846 176.710 176.000 -0.226 0.000 0.833 170 Q CA 0.565 56.131 55.803 -0.396 0.000 0.990 170 Q CB 0.396 28.796 28.738 -0.563 0.000 1.132 170 Q HN 0.922 nan 8.270 nan 0.000 0.493 171 G N 1.278 109.967 108.800 -0.185 0.000 2.149 171 G HA2 -0.238 3.743 3.960 0.035 0.000 0.235 171 G HA3 -0.238 3.743 3.960 0.035 0.000 0.235 171 G C -0.193 174.644 174.900 -0.106 0.000 1.018 171 G CA -0.043 44.986 45.100 -0.119 0.000 0.728 171 G HN 0.258 nan 8.290 nan 0.000 0.508 172 L N 1.386 122.525 121.223 -0.140 0.000 2.322 172 L HA 0.616 4.977 4.340 0.035 0.000 0.281 172 L C 1.162 177.975 176.870 -0.095 0.000 1.014 172 L CA -0.528 54.242 54.840 -0.117 0.000 0.815 172 L CB 1.770 43.724 42.059 -0.175 0.000 1.247 172 L HN 0.347 nan 8.230 nan 0.000 0.421 173 T N -2.218 112.306 114.554 -0.050 0.000 2.847 173 T HA 0.211 4.582 4.350 0.035 0.000 0.279 173 T C 0.894 175.580 174.700 -0.024 0.000 0.984 173 T CA -0.777 61.303 62.100 -0.033 0.000 0.988 173 T CB 1.436 70.297 68.868 -0.012 0.000 1.040 173 T HN 0.592 nan 8.240 nan 0.000 0.528 174 E N 0.614 120.807 120.200 -0.012 0.000 2.160 174 E HA -0.202 4.169 4.350 0.035 0.000 0.195 174 E C 2.082 178.693 176.600 0.018 0.000 0.991 174 E CA 1.560 57.962 56.400 0.003 0.000 0.810 174 E CB -0.082 29.630 29.700 0.019 0.000 0.742 174 E HN 0.918 nan 8.360 nan 0.000 0.466 175 E N 0.861 121.072 120.200 0.019 0.000 2.338 175 E HA -0.173 4.198 4.350 0.035 0.000 0.197 175 E C 0.985 177.624 176.600 0.064 0.000 1.007 175 E CA 0.935 57.349 56.400 0.022 0.000 0.849 175 E CB 0.024 29.730 29.700 0.009 0.000 0.774 175 E HN 0.138 nan 8.360 nan 0.000 0.506 176 D N 0.624 121.080 120.400 0.093 0.000 2.339 176 D HA 0.193 4.854 4.640 0.035 0.000 0.217 176 D C 0.218 176.652 176.300 0.224 0.000 1.050 176 D CA 0.226 54.360 54.000 0.222 0.000 0.856 176 D CB 0.500 41.366 40.800 0.110 0.000 0.922 176 D HN 0.251 nan 8.370 nan 0.000 0.518 177 I N 0.886 121.511 120.570 0.092 0.000 2.404 177 I HA 0.287 4.478 4.170 0.035 0.000 0.293 177 I C -0.520 175.596 176.117 -0.001 0.000 0.992 177 I CA -0.805 60.491 61.300 -0.007 0.000 1.149 177 I CB 2.765 40.687 38.000 -0.131 0.000 1.315 177 I HN -0.366 nan 8.210 nan 0.000 0.446 178 V N 7.136 127.039 119.914 -0.018 0.000 2.733 178 V HA 0.477 4.618 4.120 0.035 0.000 0.306 178 V C -1.502 174.452 176.094 -0.234 0.000 1.084 178 V CA -0.420 61.839 62.300 -0.068 0.000 0.905 178 V CB 2.048 33.925 31.823 0.090 0.000 1.010 178 V HN 0.445 nan 8.190 nan 0.000 0.424 179 F N 6.617 126.632 119.950 0.110 0.000 2.350 179 F HA 0.511 5.061 4.527 0.037 0.000 0.365 179 F C 0.565 176.377 175.800 0.020 0.000 1.122 179 F CA -0.687 57.340 58.000 0.046 0.000 1.139 179 F CB 0.974 39.996 39.000 0.037 0.000 1.220 179 F HN 0.295 nan 8.300 nan 0.000 0.499 180 L N 6.537 127.837 121.223 0.129 0.000 2.667 180 L HA 0.023 4.384 4.340 0.035 0.000 0.278 180 L C -1.779 175.150 176.870 0.098 0.000 1.217 180 L CA -1.413 53.478 54.840 0.084 0.000 0.935 180 L CB -0.266 41.847 42.059 0.091 0.000 1.193 180 L HN 0.329 nan 8.230 nan 0.000 0.493 181 P HA 0.002 nan 4.420 nan 0.000 0.275 181 P C -0.910 176.498 177.300 0.180 0.000 1.227 181 P CA -0.522 62.631 63.100 0.089 0.000 0.781 181 P CB 0.874 32.590 31.700 0.026 0.000 0.906 182 Q N 3.621 123.504 119.800 0.139 0.000 2.262 182 Q HA 0.165 4.526 4.340 0.035 0.000 0.272 182 Q C -2.002 174.100 176.000 0.170 0.000 1.076 182 Q CA -1.495 54.382 55.803 0.125 0.000 0.905 182 Q CB -0.082 28.682 28.738 0.044 0.000 1.182 182 Q HN 0.323 nan 8.270 nan 0.000 0.390 183 P HA -0.027 nan 4.420 nan 0.000 0.272 183 P C -0.212 177.096 177.300 0.014 0.000 1.230 183 P CA -0.229 62.905 63.100 0.056 0.000 0.788 183 P CB 0.677 32.377 31.700 -0.000 0.000 0.949 184 D N 0.712 121.090 120.400 -0.036 0.000 2.249 184 D HA -0.044 4.617 4.640 0.035 0.000 0.205 184 D C 0.406 176.693 176.300 -0.023 0.000 0.962 184 D CA 1.141 55.130 54.000 -0.019 0.000 0.860 184 D CB 0.514 41.299 40.800 -0.026 0.000 0.955 184 D HN 0.474 nan 8.370 nan 0.000 0.505 185 K N -2.106 118.268 120.400 -0.044 0.000 2.263 185 K HA 0.458 4.799 4.320 0.035 0.000 0.249 185 K C 0.362 176.952 176.600 -0.018 0.000 1.076 185 K CA -0.278 55.992 56.287 -0.030 0.000 0.884 185 K CB 1.394 33.867 32.500 -0.044 0.000 1.394 185 K HN -0.080 nan 8.250 nan 0.000 0.476 186 c N -0.549 118.046 118.600 -0.008 0.000 4.400 186 c HA -0.095 4.496 4.570 0.035 0.000 0.275 186 c C 0.859 174.986 174.090 0.062 0.000 1.391 186 c CA 0.737 57.071 56.329 0.008 0.000 1.816 186 c CB -2.759 39.744 42.510 -0.011 0.000 1.404 186 c HN 0.837 nan 8.230 nan 0.000 0.754 187 I N -2.625 117.991 120.570 0.076 0.000 4.967 187 I HA 0.048 4.239 4.170 0.035 0.000 0.361 187 I C 1.115 177.311 176.117 0.130 0.000 1.230 187 I CA 0.452 61.834 61.300 0.137 0.000 1.420 187 I CB 0.164 38.277 38.000 0.188 0.000 1.716 187 I HN 0.278 nan 8.210 nan 0.000 0.578 188 Q N 1.541 121.388 119.800 0.077 0.000 2.488 188 Q HA -0.125 4.236 4.340 0.035 0.000 0.260 188 Q C 0.072 176.106 176.000 0.056 0.000 0.842 188 Q CA 0.603 56.445 55.803 0.064 0.000 1.161 188 Q CB -0.978 27.809 28.738 0.080 0.000 1.348 188 Q HN 0.499 nan 8.270 nan 0.000 0.639 189 E N 0.000 120.227 120.200 0.046 0.000 2.725 189 E HA 0.000 4.371 4.350 0.035 0.000 0.291 189 E CA 0.000 56.407 56.400 0.012 0.000 0.976 189 E CB 0.000 29.705 29.700 0.008 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440