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 2qxh_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIDGAPcARG SHPWQVALLS GXNQLHcGGV LVNERWVLTA AHcKMNEYTV DATA SEQUENCE HLXGSDTLGD RRAQRIKASX XKSFRHPGYS TQTHVNDLML VKLNSQARLS DATA SEQUENCE SMVKKVRLPS XRcEPXPGTT cTVSGWGTTT SPDVTFPSDL McVDVKLISP DATA SEQUENCE QDcTKVYKDL LENSMLcAGI SKKNACNGDS GGPLVcRGXX XXTLQGLVSW DATA SEQUENCE GTFPGQPNDP GVYTQVcKFT KWINDTMKKH R 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.306 61.300 0.011 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 17 I N 4.659 125.230 120.570 0.001 0.000 2.385 17 I HA 0.265 5.486 4.170 1.753 0.000 0.294 17 I C 0.884 176.997 176.117 -0.006 0.000 0.988 17 I CA 0.085 61.380 61.300 -0.009 0.000 1.265 17 I CB 0.934 38.928 38.000 -0.010 0.000 1.388 17 I HN 0.692 nan 8.210 nan 0.000 0.480 18 D N 3.796 124.189 120.400 -0.012 0.000 2.708 18 D HA -0.139 5.553 4.640 1.753 0.000 0.236 18 D C 0.373 176.669 176.300 -0.007 0.000 1.146 18 D CA 1.203 55.198 54.000 -0.010 0.000 0.662 18 D CB -0.613 40.183 40.800 -0.007 0.000 1.059 18 D HN 0.926 nan 8.370 nan 0.000 0.428 19 G N -1.155 107.639 108.800 -0.010 0.000 2.990 19 G HA2 0.926 5.937 3.960 1.753 0.000 0.208 19 G HA3 0.926 5.937 3.960 1.753 0.000 0.208 19 G C -0.702 174.188 174.900 -0.017 0.000 1.334 19 G CA 0.107 45.199 45.100 -0.013 0.000 1.024 19 G HN 0.825 nan 8.290 nan 0.000 0.574 20 A N -1.181 121.623 122.820 -0.026 0.000 2.609 20 A HA 0.819 6.190 4.320 1.753 0.000 0.291 20 A C -3.084 174.473 177.584 -0.045 0.000 1.096 20 A CA -1.144 50.878 52.037 -0.025 0.000 0.684 20 A CB 1.160 20.151 19.000 -0.016 0.000 1.282 20 A HN 0.383 nan 8.150 nan 0.000 0.412 21 P HA 0.218 nan 4.420 nan 0.000 0.264 21 P C -0.233 177.020 177.300 -0.078 0.000 1.193 21 P CA 0.040 63.105 63.100 -0.058 0.000 0.763 21 P CB 0.072 31.757 31.700 -0.025 0.000 0.810 22 c N 2.999 121.510 118.600 -0.147 0.000 2.705 22 c HA 0.385 6.006 4.570 1.753 0.000 0.382 22 c C 1.251 175.298 174.090 -0.072 0.000 1.322 22 c CA -0.357 55.875 56.329 -0.162 0.000 2.290 22 c CB -0.308 41.950 42.510 -0.420 0.000 2.650 22 c HN 0.605 nan 8.230 nan 0.000 0.695 23 A N 1.989 124.805 122.820 -0.007 0.000 2.488 23 A HA 0.362 5.734 4.320 1.753 0.000 0.249 23 A C 0.445 178.034 177.584 0.009 0.000 1.083 23 A CA -0.011 52.035 52.037 0.015 0.000 0.768 23 A CB 0.032 19.056 19.000 0.040 0.000 1.017 23 A HN 0.837 nan 8.150 nan 0.000 0.496 24 R N 1.727 122.228 120.500 0.002 0.000 2.486 24 R HA 0.299 5.690 4.340 1.753 0.000 0.303 24 R C 1.460 177.760 176.300 -0.001 0.000 0.958 24 R CA 1.605 57.707 56.100 0.002 0.000 1.077 24 R CB -0.555 29.749 30.300 0.008 0.000 0.921 24 R HN 1.806 nan 8.270 nan 0.000 0.406 25 G N 2.032 110.825 108.800 -0.012 0.000 2.184 25 G HA2 -0.356 4.656 3.960 1.753 0.000 0.264 25 G HA3 -0.356 4.656 3.960 1.753 0.000 0.264 25 G C 0.726 175.587 174.900 -0.064 0.000 0.975 25 G CA 0.869 45.948 45.100 -0.035 0.000 0.642 25 G HN 0.753 nan 8.290 nan 0.000 0.536 26 S N -1.079 114.605 115.700 -0.027 0.000 2.562 26 S HA 0.219 5.740 4.470 1.753 0.000 0.221 26 S C 0.855 175.268 174.600 -0.313 0.000 0.975 26 S CA 1.015 59.187 58.200 -0.048 0.000 0.918 26 S CB -0.007 63.240 63.200 0.077 0.000 0.772 26 S HN 0.540 nan 8.310 nan 0.000 0.531 27 H N 1.585 120.326 119.070 -0.549 0.000 2.471 27 H HA 0.360 5.966 4.556 1.750 0.000 0.234 27 H C -2.081 172.644 175.328 -1.005 0.000 1.388 27 H CA -1.754 53.621 56.048 -1.121 0.000 1.198 27 H CB 0.832 30.162 29.762 -0.720 0.000 1.714 27 H HN 0.279 nan 8.280 nan 0.000 0.536 28 P HA -0.135 nan 4.420 nan 0.000 0.228 28 P C 0.696 177.811 177.300 -0.310 0.000 1.151 28 P CA 0.989 63.825 63.100 -0.441 0.000 0.770 28 P CB 0.130 31.675 31.700 -0.257 0.000 0.786 29 W N -0.387 120.953 121.300 0.067 0.000 3.278 29 W HA 0.358 6.072 4.660 1.756 0.000 0.308 29 W C 0.433 177.014 176.519 0.103 0.000 1.253 29 W CA -0.566 56.819 57.345 0.068 0.000 1.759 29 W CB -1.028 28.455 29.460 0.038 0.000 1.093 29 W HN 0.018 nan 8.180 nan 0.000 0.648 30 Q N 3.147 123.042 119.800 0.158 0.000 2.286 30 Q HA 0.341 5.732 4.340 1.753 0.000 0.257 30 Q C -0.315 175.862 176.000 0.295 0.000 0.941 30 Q CA 0.036 55.983 55.803 0.240 0.000 0.912 30 Q CB 1.564 30.344 28.738 0.070 0.000 1.192 30 Q HN 0.105 nan 8.270 nan 0.000 0.410 31 V N 0.220 120.345 119.914 0.352 0.000 3.141 31 V HA 1.047 6.218 4.120 1.753 0.000 0.312 31 V C -1.112 175.263 176.094 0.468 0.000 1.157 31 V CA -0.684 61.840 62.300 0.373 0.000 1.041 31 V CB 1.649 33.598 31.823 0.210 0.000 1.071 31 V HN 0.909 nan 8.190 nan 0.000 0.441 32 A N 2.065 125.097 122.820 0.353 0.000 2.386 32 A HA 0.878 6.250 4.320 1.753 0.000 0.311 32 A C -0.930 176.726 177.584 0.119 0.000 1.068 32 A CA -0.771 51.395 52.037 0.214 0.000 0.743 32 A CB 1.429 20.335 19.000 -0.157 0.000 1.258 32 A HN 1.006 nan 8.150 nan 0.000 0.429 33 L N 3.008 124.300 121.223 0.115 0.000 2.272 33 L HA 0.488 5.880 4.340 1.753 0.000 0.289 33 L C -0.748 176.207 176.870 0.142 0.000 1.032 33 L CA -0.230 54.686 54.840 0.125 0.000 0.810 33 L CB 0.952 43.091 42.059 0.134 0.000 1.205 33 L HN 0.595 nan 8.230 nan 0.000 0.422 34 L N 1.921 123.206 121.223 0.102 0.000 2.330 34 L HA 0.481 5.872 4.340 1.753 0.000 0.271 34 L C 0.258 177.139 176.870 0.019 0.000 1.013 34 L CA -0.517 54.347 54.840 0.040 0.000 0.816 34 L CB 1.950 43.993 42.059 -0.028 0.000 1.287 34 L HN 0.451 nan 8.230 nan 0.000 0.435 35 S N 1.019 116.697 115.700 -0.036 0.000 2.512 35 S HA 0.657 6.179 4.470 1.753 0.000 0.291 35 S C 0.122 174.674 174.600 -0.080 0.000 1.151 35 S CA 0.272 58.410 58.200 -0.104 0.000 1.120 35 S CB -0.282 62.834 63.200 -0.141 0.000 1.029 35 S HN 1.017 nan 8.310 nan 0.000 0.485 39 Q N 1.802 121.540 119.800 -0.102 0.000 2.333 39 Q HA 0.417 5.809 4.340 1.753 0.000 0.267 39 Q C -0.961 174.966 176.000 -0.123 0.000 1.012 39 Q CA -0.902 54.824 55.803 -0.129 0.000 0.824 39 Q CB 1.585 30.260 28.738 -0.104 0.000 1.290 39 Q HN 0.213 nan 8.270 nan 0.000 0.449 40 L N 3.587 124.692 121.223 -0.196 0.000 2.540 40 L HA -0.024 5.367 4.340 1.753 0.000 0.276 40 L C -0.029 176.820 176.870 -0.035 0.000 1.212 40 L CA 1.317 56.064 54.840 -0.155 0.000 0.893 40 L CB 0.446 42.356 42.059 -0.248 0.000 1.138 40 L HN 0.847 nan 8.230 nan 0.000 0.491 41 H N 3.273 122.313 119.070 -0.050 0.000 2.408 41 H HA 0.438 6.039 4.556 1.741 0.000 0.271 41 H C -0.282 175.072 175.328 0.044 0.000 0.957 41 H CA 0.677 56.726 56.048 0.001 0.000 1.170 41 H CB 0.585 30.369 29.762 0.036 0.000 1.458 41 H HN 0.657 nan 8.280 nan 0.000 0.491 42 c N -0.869 117.762 118.600 0.051 0.000 3.321 42 c HA 0.686 6.307 4.570 1.753 0.000 0.329 42 c C 0.744 174.903 174.090 0.115 0.000 1.394 42 c CA -0.447 55.890 56.329 0.013 0.000 1.291 42 c CB 1.259 43.728 42.510 -0.068 0.000 1.606 42 c HN 0.680 nan 8.230 nan 0.000 0.463 43 G N -0.322 108.554 108.800 0.127 0.000 2.537 43 G HA2 0.769 5.781 3.960 1.753 0.000 0.297 43 G HA3 0.769 5.781 3.960 1.753 0.000 0.297 43 G C -0.171 174.816 174.900 0.144 0.000 1.310 43 G CA 0.271 45.493 45.100 0.203 0.000 1.027 43 G HN 1.535 nan 8.290 nan 0.000 0.505 44 G N -2.623 106.285 108.800 0.180 0.000 2.441 44 G HA2 0.634 5.646 3.960 1.753 0.000 0.294 44 G HA3 0.634 5.646 3.960 1.753 0.000 0.294 44 G C -1.394 173.622 174.900 0.193 0.000 1.393 44 G CA 0.239 45.423 45.100 0.141 0.000 0.796 44 G HN 1.747 nan 8.290 nan 0.000 0.494 45 V N -2.037 117.981 119.914 0.174 0.000 2.789 45 V HA 0.847 6.019 4.120 1.753 0.000 0.311 45 V C -0.757 175.453 176.094 0.193 0.000 1.073 45 V CA -1.203 61.231 62.300 0.222 0.000 0.921 45 V CB 1.631 33.565 31.823 0.185 0.000 1.009 45 V HN 1.044 nan 8.190 nan 0.000 0.426 46 L N 4.238 125.599 121.223 0.230 0.000 2.281 46 L HA 0.505 5.896 4.340 1.753 0.000 0.285 46 L C 0.796 177.768 176.870 0.170 0.000 1.074 46 L CA 0.557 55.511 54.840 0.190 0.000 0.817 46 L CB 1.475 43.646 42.059 0.188 0.000 1.168 46 L HN 0.667 nan 8.230 nan 0.000 0.434 47 V N 3.763 123.772 119.914 0.158 0.000 2.500 47 V HA 0.176 5.348 4.120 1.753 0.000 0.243 47 V C 0.387 176.557 176.094 0.126 0.000 1.039 47 V CA 1.172 63.545 62.300 0.122 0.000 1.053 47 V CB -0.664 31.226 31.823 0.111 0.000 0.695 47 V HN 0.987 nan 8.190 nan 0.000 0.463 48 N N -1.654 117.150 118.700 0.173 0.000 3.179 48 N HA 0.123 5.915 4.740 1.753 0.000 0.250 48 N C 0.078 175.673 175.510 0.142 0.000 1.507 48 N CA -0.495 52.647 53.050 0.153 0.000 0.883 48 N CB 0.805 39.390 38.487 0.164 0.000 1.435 48 N HN -0.150 nan 8.380 nan 0.000 0.532 49 E N -0.595 119.666 120.200 0.102 0.000 2.284 49 E HA -0.120 5.281 4.350 1.753 0.000 0.200 49 E C 0.651 177.259 176.600 0.013 0.000 1.008 49 E CA 1.501 57.934 56.400 0.055 0.000 0.829 49 E CB -0.020 29.704 29.700 0.040 0.000 0.744 49 E HN 0.369 nan 8.360 nan 0.000 0.491 50 R N -1.732 118.775 120.500 0.013 0.000 2.476 50 R HA 0.168 5.560 4.340 1.753 0.000 0.276 50 R C -0.622 175.427 176.300 -0.419 0.000 0.941 50 R CA 0.079 56.050 56.100 -0.214 0.000 1.088 50 R CB 0.410 30.528 30.300 -0.304 0.000 1.216 50 R HN 0.092 nan 8.270 nan 0.000 0.533 51 W N 0.073 121.384 121.300 0.019 0.000 2.883 51 W HA 0.510 6.220 4.660 1.751 0.000 0.335 51 W C -0.537 175.991 176.519 0.015 0.000 1.083 51 W CA -0.733 56.621 57.345 0.014 0.000 1.233 51 W CB 1.675 31.141 29.460 0.010 0.000 1.412 51 W HN -0.414 nan 8.180 nan 0.000 0.490 52 V N 4.157 124.229 119.914 0.263 0.000 2.555 52 V HA 0.468 5.640 4.120 1.753 0.000 0.302 52 V C -0.908 175.282 176.094 0.160 0.000 1.038 52 V CA -1.057 61.337 62.300 0.156 0.000 0.887 52 V CB 1.651 33.505 31.823 0.052 0.000 0.991 52 V HN 0.375 nan 8.190 nan 0.000 0.434 53 L N 4.459 125.760 121.223 0.131 0.000 2.307 53 L HA 0.880 6.272 4.340 1.753 0.000 0.284 53 L C -0.080 176.833 176.870 0.072 0.000 1.023 53 L CA 0.979 55.887 54.840 0.114 0.000 0.810 53 L CB 1.746 43.871 42.059 0.109 0.000 1.231 53 L HN 0.868 nan 8.230 nan 0.000 0.423 54 T N 2.804 117.380 114.554 0.036 0.000 2.645 54 T HA 0.793 6.194 4.350 1.753 0.000 0.300 54 T C -1.335 173.323 174.700 -0.070 0.000 1.210 54 T CA -0.019 62.072 62.100 -0.014 0.000 1.034 54 T CB 0.927 69.764 68.868 -0.050 0.000 1.537 54 T HN 0.883 nan 8.240 nan 0.000 0.492 55 A N 0.479 123.210 122.820 -0.149 0.000 2.327 55 A HA 0.716 6.088 4.320 1.753 0.000 0.283 55 A C 1.461 178.857 177.584 -0.314 0.000 1.127 55 A CA 0.306 52.195 52.037 -0.246 0.000 0.810 55 A CB 0.245 19.013 19.000 -0.386 0.000 1.066 55 A HN 1.207 nan 8.150 nan 0.000 0.492 56 A N 1.054 123.633 122.820 -0.401 0.000 2.015 56 A HA -0.119 5.253 4.320 1.753 0.000 0.219 56 A C 1.685 178.970 177.584 -0.498 0.000 1.163 56 A CA 1.595 53.282 52.037 -0.582 0.000 0.646 56 A CB -0.910 17.382 19.000 -1.179 0.000 0.806 56 A HN 1.063 nan 8.150 nan 0.000 0.448 57 H N -2.325 116.551 119.070 -0.323 0.000 2.563 57 H HA 0.022 5.633 4.556 1.757 0.000 0.272 57 H C 1.017 176.366 175.328 0.035 0.000 1.005 57 H CA 1.080 57.119 56.048 -0.016 0.000 1.171 57 H CB -0.533 29.270 29.762 0.069 0.000 1.351 57 H HN 0.396 nan 8.280 nan 0.000 0.602 58 c N 1.382 119.858 118.600 -0.207 0.000 2.673 58 c HA 0.133 5.755 4.570 1.753 0.000 0.274 58 c C 1.078 175.341 174.090 0.289 0.000 1.276 58 c CA -0.652 55.681 56.329 0.007 0.000 1.701 58 c CB -1.247 41.194 42.510 -0.115 0.000 1.836 58 c HN 0.362 nan 8.230 nan 0.000 0.596 59 K N 2.104 122.610 120.400 0.176 0.000 2.504 59 K HA 0.135 5.506 4.320 1.753 0.000 0.278 59 K C -0.193 176.471 176.600 0.106 0.000 1.025 59 K CA 1.381 57.782 56.287 0.191 0.000 1.093 59 K CB 0.044 32.609 32.500 0.109 0.000 0.873 59 K HN 0.348 nan 8.250 nan 0.000 0.483 60 M N 3.272 122.824 119.600 -0.079 0.000 2.618 60 M HA 0.177 5.709 4.480 1.753 0.000 0.281 60 M C 0.647 176.642 176.300 -0.509 0.000 1.267 60 M CA -0.977 54.075 55.300 -0.414 0.000 0.845 60 M CB 1.687 33.846 32.600 -0.735 0.000 1.732 60 M HN 0.667 nan 8.290 nan 0.000 0.461 61 N N 1.253 119.716 118.700 -0.396 0.000 2.069 61 N HA -0.129 5.663 4.740 1.753 0.000 0.191 61 N C -0.331 174.949 175.510 -0.383 0.000 1.031 61 N CA 1.787 54.660 53.050 -0.295 0.000 0.852 61 N CB 0.430 38.793 38.487 -0.206 0.000 1.018 61 N HN 0.684 nan 8.380 nan 0.000 0.423 62 E N -2.785 117.087 120.200 -0.548 0.000 2.449 62 E HA 0.308 5.710 4.350 1.753 0.000 0.278 62 E C -1.439 174.772 176.600 -0.648 0.000 0.992 62 E CA -0.912 55.212 56.400 -0.462 0.000 0.807 62 E CB 1.180 30.764 29.700 -0.194 0.000 1.350 62 E HN 0.075 nan 8.360 nan 0.000 0.462 63 Y N -0.791 119.458 120.300 -0.085 0.000 2.638 63 Y HA 0.569 6.165 4.550 1.744 0.000 0.339 63 Y C -0.358 175.508 175.900 -0.057 0.000 1.084 63 Y CA -1.160 56.897 58.100 -0.072 0.000 1.068 63 Y CB 2.340 40.771 38.460 -0.049 0.000 1.294 63 Y HN 0.445 nan 8.280 nan 0.000 0.480 64 T N 1.793 116.429 114.554 0.136 0.000 2.809 64 T HA 0.555 5.957 4.350 1.753 0.000 0.284 64 T C -1.082 173.662 174.700 0.072 0.000 0.992 64 T CA -0.600 61.537 62.100 0.063 0.000 0.957 64 T CB 0.911 69.790 68.868 0.018 0.000 0.942 64 T HN 0.378 nan 8.240 nan 0.000 0.439 65 V N 4.066 124.010 119.914 0.050 0.000 2.394 65 V HA 0.321 5.492 4.120 1.753 0.000 0.282 65 V C -0.040 176.088 176.094 0.056 0.000 1.031 65 V CA -0.825 61.505 62.300 0.050 0.000 0.881 65 V CB 0.811 32.645 31.823 0.020 0.000 0.982 65 V HN 0.903 nan 8.190 nan 0.000 0.451 66 H N 5.399 124.449 119.070 -0.032 0.000 2.517 66 H HA 0.754 5.170 4.556 -0.235 0.000 0.317 66 H C -1.018 174.309 175.328 -0.002 0.000 1.080 66 H CA -0.333 55.677 56.048 -0.062 0.000 1.301 66 H CB 0.984 30.640 29.762 -0.176 0.000 1.425 66 H HN 0.495 nan 8.280 nan 0.000 0.471 70 S N -0.284 115.419 115.700 0.005 0.000 2.570 70 S HA 0.375 5.896 4.470 1.753 0.000 0.286 70 S C -0.546 174.276 174.600 0.372 0.000 1.143 70 S CA -0.394 57.889 58.200 0.138 0.000 0.921 70 S CB 1.228 64.501 63.200 0.120 0.000 1.108 70 S HN -0.013 nan 8.310 nan 0.000 0.456 71 D N 2.330 122.896 120.400 0.276 0.000 2.371 71 D HA 0.047 5.738 4.640 1.753 0.000 0.221 71 D C 0.145 176.732 176.300 0.478 0.000 0.986 71 D CA 0.859 55.059 54.000 0.333 0.000 0.899 71 D CB 0.192 41.059 40.800 0.112 0.000 0.902 71 D HN 0.451 nan 8.370 nan 0.000 0.530 72 T N 1.951 116.707 114.554 0.336 0.000 2.753 72 T HA 0.236 5.637 4.350 1.753 0.000 0.297 72 T C 0.076 174.790 174.700 0.022 0.000 0.981 72 T CA -0.656 61.572 62.100 0.213 0.000 0.956 72 T CB 1.345 70.282 68.868 0.116 0.000 0.936 72 T HN -0.096 nan 8.240 nan 0.000 0.463 73 L N 3.769 124.812 121.223 -0.301 0.000 2.462 73 L HA 0.488 5.879 4.340 1.753 0.000 0.272 73 L C 1.204 177.802 176.870 -0.454 0.000 1.166 73 L CA 1.342 55.623 54.840 -0.932 0.000 0.880 73 L CB -0.153 41.109 42.059 -1.329 0.000 1.142 73 L HN 0.922 nan 8.230 nan 0.000 0.473 74 G N 2.540 111.100 108.800 -0.400 0.000 2.141 74 G HA2 -0.253 4.759 3.960 1.753 0.000 0.242 74 G HA3 -0.253 4.759 3.960 1.753 0.000 0.242 74 G C 0.182 175.048 174.900 -0.057 0.000 0.982 74 G CA 0.131 45.126 45.100 -0.176 0.000 0.662 74 G HN 0.813 nan 8.290 nan 0.000 0.527 75 D N 0.321 120.727 120.400 0.009 0.000 2.434 75 D HA 0.156 5.848 4.640 1.753 0.000 0.252 75 D C 1.801 178.120 176.300 0.032 0.000 1.185 75 D CA -0.189 53.838 54.000 0.046 0.000 0.886 75 D CB 0.368 41.230 40.800 0.102 0.000 1.148 75 D HN 0.449 nan 8.370 nan 0.000 0.483 76 R N 2.897 123.403 120.500 0.011 0.000 2.193 76 R HA -0.079 5.313 4.340 1.753 0.000 0.229 76 R C 1.391 177.692 176.300 0.001 0.000 1.110 76 R CA 0.895 56.996 56.100 0.002 0.000 0.988 76 R CB 0.197 30.496 30.300 -0.002 0.000 0.871 76 R HN 0.368 nan 8.270 nan 0.000 0.458 77 R N 0.110 120.612 120.500 0.004 0.000 2.393 77 R HA 0.241 5.633 4.340 1.753 0.000 0.244 77 R C 0.104 176.392 176.300 -0.020 0.000 0.920 77 R CA -0.211 55.886 56.100 -0.006 0.000 1.076 77 R CB 0.863 31.162 30.300 -0.002 0.000 1.119 77 R HN 0.032 nan 8.270 nan 0.000 0.524 78 A N 1.395 124.202 122.820 -0.022 0.000 2.386 78 A HA 0.074 5.446 4.320 1.753 0.000 0.248 78 A C -0.118 177.403 177.584 -0.105 0.000 1.082 78 A CA -0.255 51.727 52.037 -0.092 0.000 0.789 78 A CB 0.408 19.333 19.000 -0.126 0.000 1.025 78 A HN 0.243 nan 8.150 nan 0.000 0.490 79 Q N 0.447 120.158 119.800 -0.149 0.000 2.314 79 Q HA 0.386 5.777 4.340 1.753 0.000 0.258 79 Q C -0.607 175.331 176.000 -0.104 0.000 0.954 79 Q CA 0.195 55.936 55.803 -0.103 0.000 0.890 79 Q CB 0.424 29.108 28.738 -0.091 0.000 1.210 79 Q HN 0.655 nan 8.270 nan 0.000 0.410 80 R N 4.069 124.536 120.500 -0.055 0.000 2.532 80 R HA 0.554 5.946 4.340 1.753 0.000 0.297 80 R C -1.129 175.156 176.300 -0.025 0.000 0.984 80 R CA -0.461 55.620 56.100 -0.032 0.000 0.884 80 R CB 1.438 31.728 30.300 -0.016 0.000 1.182 80 R HN 0.626 nan 8.270 nan 0.000 0.442 81 I N 2.385 122.945 120.570 -0.017 0.000 2.533 81 I HA 0.303 5.524 4.170 1.753 0.000 0.290 81 I C -0.473 175.639 176.117 -0.008 0.000 1.056 81 I CA -1.153 60.136 61.300 -0.019 0.000 1.057 81 I CB 2.234 40.217 38.000 -0.028 0.000 1.240 81 I HN 0.269 nan 8.210 nan 0.000 0.423 82 K N 4.621 125.014 120.400 -0.012 0.000 2.270 82 K HA 0.668 6.040 4.320 1.753 0.000 0.276 82 K C -0.781 175.819 176.600 -0.000 0.000 1.023 82 K CA -0.037 56.249 56.287 -0.001 0.000 0.955 82 K CB 1.176 33.668 32.500 -0.013 0.000 0.975 82 K HN 0.710 nan 8.250 nan 0.000 0.471 83 A N 3.096 125.943 122.820 0.045 0.000 2.353 83 A HA 0.579 5.951 4.320 1.753 0.000 0.299 83 A C -0.928 176.719 177.584 0.105 0.000 1.089 83 A CA -0.731 51.337 52.037 0.052 0.000 0.736 83 A CB 1.221 20.253 19.000 0.054 0.000 1.195 83 A HN 0.712 nan 8.150 nan 0.000 0.447 88 S N 1.057 116.358 115.700 -0.665 0.000 2.546 88 S HA 0.823 6.344 4.470 1.753 0.000 0.274 88 S C -1.279 172.787 174.600 -0.890 0.000 1.121 88 S CA -0.926 56.982 58.200 -0.488 0.000 0.887 88 S CB 0.952 64.151 63.200 -0.002 0.000 1.094 88 S HN 0.367 nan 8.310 nan 0.000 0.474 89 F N 0.644 120.702 119.950 0.181 0.000 2.612 89 F HA 0.519 6.098 4.527 1.755 0.000 0.332 89 F C 0.476 176.458 175.800 0.304 0.000 1.167 89 F CA -0.797 57.330 58.000 0.211 0.000 0.970 89 F CB 1.725 40.831 39.000 0.176 0.000 1.234 89 F HN 0.445 nan 8.300 nan 0.000 0.453 90 R N 0.896 121.595 120.500 0.332 0.000 2.582 90 R HA 0.158 5.550 4.340 1.753 0.000 0.271 90 R C 0.287 176.710 176.300 0.205 0.000 1.078 90 R CA -0.767 55.455 56.100 0.203 0.000 1.127 90 R CB 0.480 30.841 30.300 0.103 0.000 1.038 90 R HN 0.586 nan 8.270 nan 0.000 0.500 91 H N 4.740 123.651 119.070 -0.264 0.000 3.001 91 H HA -0.010 5.597 4.556 1.751 0.000 0.334 91 H C -1.468 173.766 175.328 -0.158 0.000 1.034 91 H CA -1.223 54.414 56.048 -0.685 0.000 1.420 91 H CB 1.189 30.384 29.762 -0.946 0.000 1.405 91 H HN 0.425 nan 8.280 nan 0.000 0.593 92 P HA -0.090 nan 4.420 nan 0.000 0.221 92 P C 1.017 178.408 177.300 0.152 0.000 1.145 92 P CA 1.434 64.548 63.100 0.023 0.000 0.795 92 P CB -0.019 31.666 31.700 -0.025 0.000 0.775 93 G N -1.895 107.136 108.800 0.385 0.000 3.141 93 G HA2 -0.059 4.952 3.960 1.753 0.000 0.218 93 G HA3 -0.059 4.952 3.960 1.753 0.000 0.218 93 G C 0.020 175.027 174.900 0.178 0.000 1.170 93 G CA -0.250 45.014 45.100 0.274 0.000 0.769 93 G HN 0.199 nan 8.290 nan 0.000 0.546 94 Y N 1.861 122.213 120.300 0.087 0.000 2.511 94 Y HA 0.442 6.046 4.550 1.758 0.000 0.332 94 Y C 0.202 176.110 175.900 0.014 0.000 1.177 94 Y CA -0.949 57.164 58.100 0.022 0.000 1.422 94 Y CB 1.147 39.624 38.460 0.029 0.000 1.271 94 Y HN -0.022 nan 8.280 nan 0.000 0.550 95 S N 3.647 118.780 115.700 -0.944 0.000 2.552 95 S HA 0.237 5.759 4.470 1.753 0.000 0.314 95 S C 0.591 174.480 174.600 -1.186 0.000 1.099 95 S CA -0.137 57.583 58.200 -0.800 0.000 1.070 95 S CB 0.622 63.560 63.200 -0.438 0.000 0.998 95 S HN 0.872 nan 8.310 nan 0.000 0.474 96 T N 2.674 116.770 114.554 -0.762 0.000 3.113 96 T HA 0.021 5.423 4.350 1.753 0.000 0.263 96 T C 1.160 175.546 174.700 -0.523 0.000 1.143 96 T CA 0.637 62.460 62.100 -0.461 0.000 1.090 96 T CB -0.198 68.601 68.868 -0.115 0.000 0.922 96 T HN 0.716 nan 8.240 nan 0.000 0.521 97 Q N 1.430 120.907 119.800 -0.539 0.000 2.159 97 Q HA 0.061 5.453 4.340 1.753 0.000 0.194 97 Q C 2.558 178.206 176.000 -0.587 0.000 0.968 97 Q CA 1.469 57.002 55.803 -0.451 0.000 0.837 97 Q CB -0.117 28.447 28.738 -0.289 0.000 0.920 97 Q HN 0.707 nan 8.270 nan 0.000 0.485 98 T N -3.401 110.826 114.554 -0.544 0.000 3.014 98 T HA 0.053 5.455 4.350 1.753 0.000 0.250 98 T C 0.192 174.655 174.700 -0.396 0.000 1.060 98 T CA 0.194 62.032 62.100 -0.435 0.000 1.040 98 T CB 0.163 68.885 68.868 -0.244 0.000 0.971 98 T HN 0.279 nan 8.240 nan 0.000 0.497 99 H N -0.791 118.134 119.070 -0.241 0.000 3.022 99 H HA -0.114 5.495 4.556 1.755 0.000 0.258 99 H C 0.398 175.799 175.328 0.121 0.000 1.212 99 H CA 0.571 56.611 56.048 -0.014 0.000 1.126 99 H CB -2.289 27.458 29.762 -0.025 0.000 1.267 99 H HN 0.500 nan 8.280 nan 0.000 0.345 100 V N 1.914 121.865 119.914 0.061 0.000 2.811 100 V HA 0.086 5.258 4.120 1.753 0.000 0.302 100 V C 0.968 177.151 176.094 0.150 0.000 1.063 100 V CA 0.348 62.717 62.300 0.114 0.000 1.088 100 V CB 0.694 32.538 31.823 0.034 0.000 0.982 100 V HN 0.716 nan 8.190 nan 0.000 0.485 101 N N 3.335 122.098 118.700 0.106 0.000 2.738 101 N HA -0.185 5.606 4.740 1.753 0.000 0.249 101 N C -0.146 175.340 175.510 -0.040 0.000 1.047 101 N CA 1.166 54.145 53.050 -0.118 0.000 0.707 101 N CB -1.098 37.236 38.487 -0.254 0.000 0.937 101 N HN 0.875 nan 8.380 nan 0.000 0.545 102 D N 1.204 121.644 120.400 0.066 0.000 2.608 102 D HA 0.288 5.979 4.640 1.753 0.000 0.224 102 D C 0.275 176.452 176.300 -0.206 0.000 1.123 102 D CA -0.069 53.956 54.000 0.042 0.000 1.030 102 D CB -0.314 40.646 40.800 0.267 0.000 1.093 102 D HN 0.542 nan 8.370 nan 0.000 0.497 103 L N -0.666 120.354 121.223 -0.339 0.000 2.466 103 L HA 0.723 6.115 4.340 1.753 0.000 0.258 103 L C -1.233 175.534 176.870 -0.171 0.000 0.973 103 L CA -1.083 53.591 54.840 -0.277 0.000 0.826 103 L CB 2.250 44.078 42.059 -0.384 0.000 1.372 103 L HN 0.038 nan 8.230 nan 0.000 0.409 104 M N 2.931 122.536 119.600 0.007 0.000 2.470 104 M HA 0.583 6.115 4.480 1.753 0.000 0.285 104 M C -2.318 174.133 176.300 0.252 0.000 1.213 104 M CA -0.511 54.888 55.300 0.165 0.000 0.901 104 M CB 2.625 35.237 32.600 0.021 0.000 1.718 104 M HN 0.763 nan 8.290 nan 0.000 0.469 105 L N 3.919 125.366 121.223 0.374 0.000 2.307 105 L HA 0.681 6.073 4.340 1.753 0.000 0.284 105 L C -1.123 175.973 176.870 0.378 0.000 1.023 105 L CA -0.914 54.126 54.840 0.332 0.000 0.810 105 L CB 2.024 44.181 42.059 0.164 0.000 1.231 105 L HN 0.469 nan 8.230 nan 0.000 0.423 106 V N 3.271 123.349 119.914 0.272 0.000 2.384 106 V HA 0.288 5.460 4.120 1.753 0.000 0.287 106 V C -0.050 176.054 176.094 0.016 0.000 1.020 106 V CA -0.808 61.515 62.300 0.039 0.000 0.850 106 V CB 1.704 33.356 31.823 -0.286 0.000 0.987 106 V HN 0.585 nan 8.190 nan 0.000 0.436 107 K N 5.459 125.727 120.400 -0.221 0.000 2.276 107 K HA 0.515 5.887 4.320 1.753 0.000 0.285 107 K C -0.583 175.788 176.600 -0.381 0.000 1.062 107 K CA -0.284 55.587 56.287 -0.693 0.000 0.918 107 K CB 0.571 32.574 32.500 -0.829 0.000 1.055 107 K HN 0.614 nan 8.250 nan 0.000 0.477 108 L N 4.360 125.365 121.223 -0.364 0.000 2.426 108 L HA 0.104 5.496 4.340 1.753 0.000 0.271 108 L C 1.017 177.778 176.870 -0.183 0.000 1.169 108 L CA -0.629 54.090 54.840 -0.200 0.000 0.836 108 L CB 0.554 42.522 42.059 -0.152 0.000 1.112 108 L HN 0.776 nan 8.230 nan 0.000 0.465 109 N N 0.270 118.904 118.700 -0.110 0.000 2.309 109 N HA -0.075 5.717 4.740 1.753 0.000 0.182 109 N C 0.253 175.717 175.510 -0.077 0.000 1.018 109 N CA 0.616 53.614 53.050 -0.085 0.000 0.876 109 N CB 0.091 38.547 38.487 -0.053 0.000 0.972 109 N HN 0.718 nan 8.380 nan 0.000 0.434 110 S N -0.783 114.873 115.700 -0.074 0.000 2.595 110 S HA 0.373 5.894 4.470 1.753 0.000 0.281 110 S C -0.622 173.940 174.600 -0.063 0.000 1.117 110 S CA -1.099 57.066 58.200 -0.058 0.000 0.873 110 S CB 2.207 65.383 63.200 -0.040 0.000 1.108 110 S HN 0.223 nan 8.310 nan 0.000 0.477 111 Q N 1.341 121.112 119.800 -0.049 0.000 2.352 111 Q HA 0.603 5.994 4.340 1.753 0.000 0.260 111 Q C 0.037 176.021 176.000 -0.026 0.000 0.976 111 Q CA -0.701 55.078 55.803 -0.040 0.000 0.881 111 Q CB 0.655 29.380 28.738 -0.022 0.000 1.235 111 Q HN 0.923 nan 8.270 nan 0.000 0.419 112 A N 3.554 126.364 122.820 -0.018 0.000 2.407 112 A HA 0.253 5.624 4.320 1.753 0.000 0.248 112 A C -0.207 177.377 177.584 -0.001 0.000 1.082 112 A CA -0.533 51.499 52.037 -0.009 0.000 0.785 112 A CB 0.414 19.417 19.000 0.004 0.000 1.020 112 A HN 0.820 nan 8.150 nan 0.000 0.489 113 R N 1.713 122.209 120.500 -0.006 0.000 2.210 113 R HA 0.316 5.708 4.340 1.753 0.000 0.338 113 R C -0.799 175.504 176.300 0.004 0.000 1.062 113 R CA -0.113 55.985 56.100 -0.002 0.000 0.902 113 R CB 0.365 30.660 30.300 -0.009 0.000 1.050 113 R HN 0.655 nan 8.270 nan 0.000 0.461 114 L N 2.279 123.510 121.223 0.014 0.000 2.395 114 L HA 0.324 5.716 4.340 1.753 0.000 0.269 114 L C 0.813 177.692 176.870 0.015 0.000 1.133 114 L CA 0.058 54.911 54.840 0.022 0.000 0.812 114 L CB 1.135 43.214 42.059 0.033 0.000 1.125 114 L HN 0.777 nan 8.230 nan 0.000 0.452 115 S N -1.038 114.671 115.700 0.015 0.000 2.755 115 S HA 0.154 5.675 4.470 1.753 0.000 0.286 115 S C 0.497 175.102 174.600 0.009 0.000 1.207 115 S CA -0.048 58.157 58.200 0.009 0.000 0.892 115 S CB 0.870 64.070 63.200 -0.000 0.000 1.240 115 S HN 0.586 nan 8.310 nan 0.000 0.525 116 S N 0.217 115.919 115.700 0.004 0.000 2.474 116 S HA 0.074 5.596 4.470 1.753 0.000 0.235 116 S C 1.266 175.858 174.600 -0.012 0.000 0.997 116 S CA 0.929 59.130 58.200 0.002 0.000 0.949 116 S CB -0.723 62.477 63.200 0.001 0.000 0.766 116 S HN 0.608 nan 8.310 nan 0.000 0.517 117 M N 1.051 120.640 119.600 -0.017 0.000 2.313 117 M HA 0.324 5.856 4.480 1.753 0.000 0.273 117 M C -0.956 175.321 176.300 -0.040 0.000 1.049 117 M CA 0.096 55.375 55.300 -0.035 0.000 1.004 117 M CB 1.481 34.065 32.600 -0.027 0.000 1.461 117 M HN 0.056 nan 8.290 nan 0.000 0.514 118 V N 1.518 121.422 119.914 -0.016 0.000 2.445 118 V HA 0.387 5.558 4.120 1.753 0.000 0.283 118 V C -0.693 175.426 176.094 0.041 0.000 1.014 118 V CA -0.699 61.603 62.300 0.004 0.000 0.852 118 V CB 1.641 33.465 31.823 0.002 0.000 1.021 118 V HN 0.214 nan 8.190 nan 0.000 0.435 119 K N 2.855 123.304 120.400 0.082 0.000 2.443 119 K HA 0.637 6.008 4.320 1.753 0.000 0.251 119 K C -0.886 175.863 176.600 0.248 0.000 0.972 119 K CA -1.118 55.261 56.287 0.154 0.000 0.833 119 K CB 3.023 35.630 32.500 0.180 0.000 1.317 119 K HN 0.416 nan 8.250 nan 0.000 0.441 120 K N 1.120 121.638 120.400 0.196 0.000 2.298 120 K HA 0.155 5.527 4.320 1.753 0.000 0.280 120 K C -0.023 176.674 176.600 0.160 0.000 1.032 120 K CA -0.447 55.942 56.287 0.169 0.000 0.958 120 K CB 1.341 33.901 32.500 0.100 0.000 0.978 120 K HN 0.238 nan 8.250 nan 0.000 0.472 121 V N 2.832 122.788 119.914 0.070 0.000 3.003 121 V HA 0.079 5.250 4.120 1.753 0.000 0.305 121 V C 0.167 176.124 176.094 -0.228 0.000 1.078 121 V CA -0.272 61.862 62.300 -0.276 0.000 1.083 121 V CB 1.059 32.704 31.823 -0.297 0.000 1.039 121 V HN 0.712 nan 8.190 nan 0.000 0.481 122 R N 5.236 125.529 120.500 -0.345 0.000 2.198 122 R HA 0.416 5.807 4.340 1.753 0.000 0.339 122 R C -0.737 175.456 176.300 -0.178 0.000 1.020 122 R CA -0.516 55.465 56.100 -0.199 0.000 0.864 122 R CB 0.328 30.521 30.300 -0.178 0.000 1.105 122 R HN 0.763 nan 8.270 nan 0.000 0.463 123 L N 6.529 127.688 121.223 -0.106 0.000 2.452 123 L HA 0.327 5.718 4.340 1.753 0.000 0.267 123 L C -1.570 175.264 176.870 -0.060 0.000 1.188 123 L CA -1.763 53.034 54.840 -0.071 0.000 0.821 123 L CB 0.701 42.740 42.059 -0.033 0.000 1.102 123 L HN 0.525 nan 8.230 nan 0.000 0.470 124 P HA 0.167 nan 4.420 nan 0.000 0.276 124 P C -1.011 176.277 177.300 -0.021 0.000 1.244 124 P CA -0.439 62.639 63.100 -0.037 0.000 0.801 124 P CB 1.606 33.288 31.700 -0.031 0.000 1.006 128 c N 1.558 120.146 118.600 -0.020 0.000 2.330 128 c HA 0.353 5.975 4.570 1.753 0.000 0.344 128 c C 0.242 174.318 174.090 -0.024 0.000 1.273 128 c CA -0.756 55.561 56.329 -0.020 0.000 1.879 128 c CB 0.508 43.008 42.510 -0.017 0.000 2.376 128 c HN 0.462 nan 8.230 nan 0.000 0.534 129 E N 4.242 124.424 120.200 -0.030 0.000 2.354 129 E HA 0.272 5.673 4.350 1.753 0.000 0.269 129 E C -1.761 174.822 176.600 -0.029 0.000 1.036 129 E CA -1.013 55.367 56.400 -0.033 0.000 0.876 129 E CB 0.589 30.263 29.700 -0.044 0.000 1.009 129 E HN 0.544 nan 8.360 nan 0.000 0.416 133 G N 0.278 109.067 108.800 -0.019 0.000 2.217 133 G HA2 -0.227 4.784 3.960 1.753 0.000 0.246 133 G HA3 -0.227 4.784 3.960 1.753 0.000 0.246 133 G C 0.377 175.264 174.900 -0.022 0.000 0.990 133 G CA 0.331 45.420 45.100 -0.018 0.000 0.627 133 G HN 0.798 nan 8.290 nan 0.000 0.522 134 T N 2.593 117.131 114.554 -0.028 0.000 2.888 134 T HA 0.454 5.856 4.350 1.753 0.000 0.301 134 T C 0.620 175.297 174.700 -0.037 0.000 1.001 134 T CA 0.927 63.008 62.100 -0.032 0.000 1.147 134 T CB 1.137 69.981 68.868 -0.039 0.000 0.931 134 T HN 0.255 nan 8.240 nan 0.000 0.541 135 T N 3.850 118.386 114.554 -0.030 0.000 2.832 135 T HA 0.411 5.812 4.350 1.753 0.000 0.296 135 T C 0.201 174.880 174.700 -0.035 0.000 0.968 135 T CA -0.506 61.577 62.100 -0.028 0.000 1.107 135 T CB -0.043 68.815 68.868 -0.016 0.000 0.916 135 T HN 0.728 nan 8.240 nan 0.000 0.517 136 c N 2.001 120.574 118.600 -0.044 0.000 3.108 136 c HA 0.830 6.451 4.570 1.753 0.000 0.321 136 c C 0.148 174.224 174.090 -0.024 0.000 1.357 136 c CA -0.892 55.406 56.329 -0.052 0.000 1.562 136 c CB 2.079 44.524 42.510 -0.109 0.000 2.003 136 c HN 0.796 nan 8.230 nan 0.000 0.460 137 T N 0.902 115.456 114.554 0.000 0.000 2.848 137 T HA 0.588 5.989 4.350 1.753 0.000 0.285 137 T C -1.029 173.720 174.700 0.082 0.000 0.995 137 T CA -0.299 61.835 62.100 0.057 0.000 0.970 137 T CB 1.591 70.532 68.868 0.122 0.000 0.976 137 T HN 0.678 nan 8.240 nan 0.000 0.441 138 V N 3.508 123.473 119.914 0.085 0.000 2.628 138 V HA 0.904 6.075 4.120 1.753 0.000 0.306 138 V C -0.592 175.555 176.094 0.088 0.000 1.045 138 V CA -0.340 62.034 62.300 0.123 0.000 0.905 138 V CB 1.820 33.755 31.823 0.187 0.000 0.997 138 V HN 1.093 nan 8.190 nan 0.000 0.436 139 S N 4.084 119.828 115.700 0.074 0.000 2.632 139 S HA 1.049 6.571 4.470 1.753 0.000 0.289 139 S C -0.285 174.240 174.600 -0.126 0.000 1.115 139 S CA -0.195 57.948 58.200 -0.096 0.000 0.889 139 S CB 1.877 64.922 63.200 -0.257 0.000 1.116 139 S HN 1.999 nan 8.310 nan 0.000 0.486 140 G N -0.487 108.143 108.800 -0.283 0.000 2.338 140 G HA2 0.390 5.401 3.960 1.753 0.000 0.295 140 G HA3 0.390 5.401 3.960 1.753 0.000 0.295 140 G C -1.296 173.450 174.900 -0.257 0.000 1.461 140 G CA -0.804 44.153 45.100 -0.239 0.000 0.817 140 G HN 0.641 nan 8.290 nan 0.000 0.556 141 W N 1.143 122.473 121.300 0.051 0.000 3.102 141 W HA 0.369 6.223 4.660 1.990 0.000 0.401 141 W C 1.182 177.806 176.519 0.175 0.000 1.070 141 W CA -0.160 57.227 57.345 0.070 0.000 1.921 141 W CB 0.776 30.247 29.460 0.018 0.000 1.118 141 W HN 0.838 nan 8.180 nan 0.000 0.647 142 G N 0.859 109.855 108.800 0.327 0.000 2.712 142 G HA2 0.067 5.079 3.960 1.753 0.000 0.258 142 G HA3 0.067 5.079 3.960 1.753 0.000 0.258 142 G C 0.184 175.234 174.900 0.250 0.000 1.241 142 G CA -0.053 45.256 45.100 0.349 0.000 0.923 142 G HN -0.093 nan 8.290 nan 0.000 0.548 143 T N -1.734 112.838 114.554 0.029 0.000 2.940 143 T HA 0.250 5.651 4.350 1.753 0.000 0.309 143 T C 1.756 176.374 174.700 -0.136 0.000 1.056 143 T CA 0.739 62.621 62.100 -0.364 0.000 1.137 143 T CB 0.405 68.922 68.868 -0.585 0.000 0.976 143 T HN 0.739 nan 8.240 nan 0.000 0.547 144 T N 0.555 115.028 114.554 -0.135 0.000 3.086 144 T HA 0.261 5.663 4.350 1.753 0.000 0.250 144 T C 0.695 175.349 174.700 -0.076 0.000 1.074 144 T CA 0.187 62.247 62.100 -0.068 0.000 0.988 144 T CB -0.256 68.589 68.868 -0.039 0.000 0.988 144 T HN 0.770 nan 8.240 nan 0.000 0.530 145 T N -1.481 113.005 114.554 -0.113 0.000 2.896 145 T HA 0.718 6.120 4.350 1.753 0.000 0.297 145 T C -0.984 173.658 174.700 -0.097 0.000 1.108 145 T CA -0.814 61.230 62.100 -0.094 0.000 1.004 145 T CB 2.147 70.963 68.868 -0.088 0.000 1.159 145 T HN 0.090 nan 8.240 nan 0.000 0.499 146 S N 0.949 116.595 115.700 -0.090 0.000 2.548 146 S HA 0.554 6.075 4.470 1.753 0.000 0.278 146 S C -2.177 172.323 174.600 -0.167 0.000 1.150 146 S CA -1.094 57.043 58.200 -0.105 0.000 0.907 146 S CB 1.866 64.999 63.200 -0.112 0.000 1.108 146 S HN 0.680 nan 8.310 nan 0.000 0.459 147 P HA 0.044 nan 4.420 nan 0.000 0.225 147 P C -0.260 177.064 177.300 0.040 0.000 1.156 147 P CA 0.465 63.534 63.100 -0.052 0.000 0.787 147 P CB -0.400 31.287 31.700 -0.022 0.000 0.802 148 D N 2.176 122.568 120.400 -0.013 0.000 2.417 148 D HA 0.094 5.786 4.640 1.753 0.000 0.250 148 D C 0.579 176.845 176.300 -0.056 0.000 1.166 148 D CA -0.344 53.648 54.000 -0.014 0.000 0.881 148 D CB 1.539 42.326 40.800 -0.023 0.000 1.164 148 D HN 0.009 nan 8.370 nan 0.000 0.467 149 V N 0.532 120.402 119.914 -0.072 0.000 2.607 149 V HA 0.619 5.790 4.120 1.753 0.000 0.289 149 V C -0.106 175.837 176.094 -0.253 0.000 1.053 149 V CA -0.337 61.826 62.300 -0.228 0.000 0.996 149 V CB 1.408 33.073 31.823 -0.265 0.000 0.995 149 V HN 0.592 nan 8.190 nan 0.000 0.476 150 T N 6.018 120.337 114.554 -0.391 0.000 3.066 150 T HA 0.527 5.929 4.350 1.753 0.000 0.318 150 T C -0.936 173.577 174.700 -0.310 0.000 0.979 150 T CA 0.080 62.043 62.100 -0.228 0.000 1.025 150 T CB 0.447 69.247 68.868 -0.113 0.000 1.002 150 T HN 0.519 nan 8.240 nan 0.000 0.453 151 F N 5.362 125.338 119.950 0.044 0.000 2.405 151 F HA 0.456 6.042 4.527 1.765 0.000 0.355 151 F C -1.361 174.476 175.800 0.061 0.000 1.121 151 F CA -2.204 55.830 58.000 0.057 0.000 1.112 151 F CB 0.866 39.894 39.000 0.046 0.000 1.126 151 F HN 0.299 nan 8.300 nan 0.000 0.481 152 P HA 0.194 nan 4.420 nan 0.000 0.281 152 P C 0.046 177.491 177.300 0.241 0.000 1.249 152 P CA -0.400 62.821 63.100 0.202 0.000 0.810 152 P CB 1.713 33.514 31.700 0.168 0.000 1.008 153 S N -0.392 115.413 115.700 0.174 0.000 2.470 153 S HA 0.049 5.570 4.470 1.753 0.000 0.222 153 S C 0.424 175.177 174.600 0.256 0.000 1.024 153 S CA 0.041 58.325 58.200 0.140 0.000 0.931 153 S CB -0.267 62.977 63.200 0.073 0.000 0.791 153 S HN 0.385 nan 8.310 nan 0.000 0.513 154 D N 1.850 122.396 120.400 0.244 0.000 2.175 154 D HA 0.398 6.090 4.640 1.753 0.000 0.248 154 D C -0.480 175.910 176.300 0.150 0.000 1.047 154 D CA -0.616 53.520 54.000 0.226 0.000 0.883 154 D CB 1.371 42.228 40.800 0.096 0.000 1.180 154 D HN 0.162 nan 8.370 nan 0.000 0.438 155 L N 2.668 123.868 121.223 -0.038 0.000 2.559 155 L HA 0.042 5.434 4.340 1.753 0.000 0.274 155 L C -0.428 176.209 176.870 -0.389 0.000 1.205 155 L CA 0.455 54.890 54.840 -0.675 0.000 0.907 155 L CB -0.031 41.551 42.059 -0.794 0.000 1.153 155 L HN 0.219 nan 8.230 nan 0.000 0.490 156 M N 4.650 124.036 119.600 -0.356 0.000 2.423 156 M HA 0.341 5.873 4.480 1.753 0.000 0.335 156 M C -0.465 175.706 176.300 -0.216 0.000 1.177 156 M CA -0.176 55.004 55.300 -0.201 0.000 1.038 156 M CB 1.133 33.674 32.600 -0.099 0.000 1.641 156 M HN 0.595 nan 8.290 nan 0.000 0.455 157 c N 1.339 119.852 118.600 -0.145 0.000 2.802 157 c HA 0.908 6.530 4.570 1.753 0.000 0.307 157 c C -0.496 173.574 174.090 -0.034 0.000 1.222 157 c CA -0.712 55.558 56.329 -0.099 0.000 1.580 157 c CB 2.448 44.899 42.510 -0.098 0.000 2.119 157 c HN 0.750 nan 8.230 nan 0.000 0.479 158 V N 2.383 122.297 119.914 -0.001 0.000 2.924 158 V HA 0.418 5.590 4.120 1.753 0.000 0.300 158 V C -1.746 174.363 176.094 0.026 0.000 1.227 158 V CA -0.332 61.976 62.300 0.012 0.000 0.954 158 V CB 2.352 34.184 31.823 0.016 0.000 1.055 158 V HN 0.945 nan 8.190 nan 0.000 0.429 159 D N 3.722 124.134 120.400 0.020 0.000 2.225 159 D HA 0.639 6.330 4.640 1.753 0.000 0.248 159 D C -0.184 176.122 176.300 0.010 0.000 1.096 159 D CA 0.303 54.312 54.000 0.015 0.000 0.863 159 D CB 1.878 42.686 40.800 0.012 0.000 1.156 159 D HN 0.678 nan 8.370 nan 0.000 0.450 160 V N -1.054 118.859 119.914 -0.001 0.000 3.160 160 V HA 0.653 5.824 4.120 1.753 0.000 0.310 160 V C -0.609 175.469 176.094 -0.027 0.000 1.181 160 V CA -1.056 61.242 62.300 -0.004 0.000 1.047 160 V CB 2.265 34.096 31.823 0.014 0.000 1.068 160 V HN 0.244 nan 8.190 nan 0.000 0.441 161 K N 1.551 121.938 120.400 -0.023 0.000 2.259 161 K HA 0.660 6.032 4.320 1.753 0.000 0.252 161 K C -1.082 175.496 176.600 -0.038 0.000 0.936 161 K CA -0.782 55.486 56.287 -0.031 0.000 0.810 161 K CB 2.339 34.828 32.500 -0.019 0.000 1.143 161 K HN 0.616 nan 8.250 nan 0.000 0.427 162 L N 3.750 124.942 121.223 -0.050 0.000 2.453 162 L HA 0.209 5.600 4.340 1.753 0.000 0.272 162 L C 0.108 176.965 176.870 -0.021 0.000 1.182 162 L CA 0.119 54.930 54.840 -0.048 0.000 0.858 162 L CB -0.023 42.004 42.059 -0.053 0.000 1.120 162 L HN 0.427 nan 8.230 nan 0.000 0.474 163 I N 1.910 122.475 120.570 -0.007 0.000 2.441 163 I HA 0.179 5.401 4.170 1.753 0.000 0.295 163 I C 0.530 176.652 176.117 0.007 0.000 0.994 163 I CA -0.413 60.888 61.300 0.001 0.000 1.144 163 I CB 2.072 40.078 38.000 0.009 0.000 1.314 163 I HN 0.684 nan 8.210 nan 0.000 0.445 164 S N 6.790 122.493 115.700 0.005 0.000 2.579 164 S HA 0.203 5.725 4.470 1.753 0.000 0.275 164 S C -1.507 173.105 174.600 0.020 0.000 1.345 164 S CA -0.851 57.354 58.200 0.009 0.000 1.031 164 S CB 0.720 63.922 63.200 0.005 0.000 0.892 164 S HN 0.506 nan 8.310 nan 0.000 0.529 165 P HA -0.197 nan 4.420 nan 0.000 0.216 165 P C 1.417 178.739 177.300 0.037 0.000 1.150 165 P CA 1.286 64.411 63.100 0.041 0.000 0.837 165 P CB -0.086 31.638 31.700 0.039 0.000 0.786 166 Q N 0.118 119.932 119.800 0.024 0.000 2.124 166 Q HA -0.162 5.229 4.340 1.753 0.000 0.202 166 Q C 1.501 177.509 176.000 0.014 0.000 0.977 166 Q CA 1.442 57.257 55.803 0.019 0.000 0.850 166 Q CB -1.389 27.357 28.738 0.012 0.000 0.901 166 Q HN 0.275 nan 8.270 nan 0.000 0.429 167 D N 0.449 120.855 120.400 0.008 0.000 2.162 167 D HA -0.050 5.641 4.640 1.753 0.000 0.203 167 D C 1.901 178.195 176.300 -0.010 0.000 0.967 167 D CA 0.710 54.708 54.000 -0.004 0.000 0.840 167 D CB -0.343 40.453 40.800 -0.007 0.000 0.972 167 D HN 0.292 nan 8.370 nan 0.000 0.482 168 c N 0.493 119.099 118.600 0.010 0.000 2.450 168 c HA -0.059 5.563 4.570 1.753 0.000 0.279 168 c C 2.683 176.794 174.090 0.036 0.000 1.335 168 c CA 1.111 57.450 56.329 0.018 0.000 1.749 168 c CB -1.014 41.543 42.510 0.079 0.000 1.963 168 c HN 0.308 nan 8.230 nan 0.000 0.501 169 T N 0.680 115.271 114.554 0.060 0.000 2.803 169 T HA -0.170 5.232 4.350 1.753 0.000 0.269 169 T C 1.702 176.427 174.700 0.042 0.000 1.052 169 T CA 1.357 63.505 62.100 0.080 0.000 1.136 169 T CB -0.244 68.664 68.868 0.067 0.000 0.864 169 T HN 0.650 nan 8.240 nan 0.000 0.467 170 K N 0.499 120.901 120.400 0.003 0.000 2.211 170 K HA -0.042 5.330 4.320 1.753 0.000 0.204 170 K C 2.126 178.696 176.600 -0.051 0.000 1.047 170 K CA 0.908 57.185 56.287 -0.017 0.000 0.935 170 K CB -0.155 32.329 32.500 -0.026 0.000 0.728 170 K HN 0.237 nan 8.250 nan 0.000 0.452 171 V N -0.523 119.317 119.914 -0.122 0.000 2.436 171 V HA -0.122 5.049 4.120 1.753 0.000 0.240 171 V C 1.483 177.446 176.094 -0.219 0.000 1.040 171 V CA 1.205 63.347 62.300 -0.264 0.000 1.052 171 V CB -0.358 31.139 31.823 -0.544 0.000 0.707 171 V HN 0.142 nan 8.190 nan 0.000 0.469 172 Y N 0.267 120.631 120.300 0.106 0.000 2.500 172 Y HA 0.242 5.844 4.550 1.753 0.000 0.270 172 Y C 1.476 177.455 175.900 0.132 0.000 1.134 172 Y CA -0.803 57.397 58.100 0.167 0.000 1.293 172 Y CB -0.651 37.981 38.460 0.286 0.000 1.063 172 Y HN 0.243 nan 8.280 nan 0.000 0.534 173 K N -0.209 120.316 120.400 0.208 0.000 1.721 173 K HA -0.402 4.970 4.320 1.753 0.000 0.121 173 K C 0.941 177.629 176.600 0.146 0.000 1.152 173 K CA 1.898 58.270 56.287 0.140 0.000 0.360 173 K CB -1.308 31.252 32.500 0.100 0.000 0.626 173 K HN 0.192 nan 8.250 nan 0.000 0.878 174 D N 0.806 121.268 120.400 0.104 0.000 2.351 174 D HA -0.038 5.653 4.640 1.753 0.000 0.216 174 D C 1.648 177.996 176.300 0.079 0.000 0.968 174 D CA 0.868 54.913 54.000 0.076 0.000 0.899 174 D CB 0.018 40.841 40.800 0.039 0.000 0.907 174 D HN 0.329 nan 8.370 nan 0.000 0.514 175 L N -0.462 120.835 121.223 0.123 0.000 2.291 175 L HA 0.020 5.411 4.340 1.753 0.000 0.214 175 L C 0.944 177.940 176.870 0.211 0.000 1.120 175 L CA 0.193 55.077 54.840 0.074 0.000 0.799 175 L CB -0.220 41.865 42.059 0.044 0.000 0.925 175 L HN 0.049 nan 8.230 nan 0.000 0.446 176 L N 0.777 122.171 121.223 0.285 0.000 2.349 176 L HA 0.186 5.577 4.340 1.753 0.000 0.275 176 L C 0.168 177.150 176.870 0.186 0.000 1.115 176 L CA -0.007 55.009 54.840 0.293 0.000 0.820 176 L CB 0.916 43.138 42.059 0.271 0.000 1.135 176 L HN 0.083 nan 8.230 nan 0.000 0.445 177 E N 1.976 122.288 120.200 0.186 0.000 2.299 177 E HA 0.215 5.616 4.350 1.753 0.000 0.265 177 E C 0.097 176.766 176.600 0.115 0.000 0.911 177 E CA -0.686 55.791 56.400 0.127 0.000 0.789 177 E CB 1.426 31.199 29.700 0.122 0.000 1.246 177 E HN 0.455 nan 8.360 nan 0.000 0.427 178 N N 0.377 119.124 118.700 0.078 0.000 2.137 178 N HA -0.187 5.604 4.740 1.753 0.000 0.190 178 N C 1.309 176.854 175.510 0.058 0.000 1.017 178 N CA 1.830 54.913 53.050 0.055 0.000 0.859 178 N CB -0.118 38.383 38.487 0.023 0.000 1.002 178 N HN 0.367 nan 8.380 nan 0.000 0.428 179 S N -0.876 114.874 115.700 0.084 0.000 2.671 179 S HA 0.235 5.756 4.470 1.753 0.000 0.220 179 S C 0.422 175.147 174.600 0.208 0.000 0.951 179 S CA -0.199 58.075 58.200 0.124 0.000 0.932 179 S CB -0.307 62.999 63.200 0.177 0.000 0.777 179 S HN 0.120 nan 8.310 nan 0.000 0.508 180 M N 1.761 121.460 119.600 0.165 0.000 2.318 180 M HA 0.525 6.057 4.480 1.753 0.000 0.347 180 M C -0.983 175.385 176.300 0.113 0.000 1.175 180 M CA -0.783 54.610 55.300 0.156 0.000 1.075 180 M CB 1.752 34.455 32.600 0.172 0.000 1.614 180 M HN 0.234 nan 8.290 nan 0.000 0.456 181 L N 3.158 124.448 121.223 0.112 0.000 2.356 181 L HA 0.571 5.963 4.340 1.753 0.000 0.277 181 L C -1.321 175.622 176.870 0.121 0.000 0.996 181 L CA -0.127 54.770 54.840 0.095 0.000 0.822 181 L CB 1.405 43.512 42.059 0.079 0.000 1.256 181 L HN 0.791 nan 8.230 nan 0.000 0.413 182 c N 3.823 122.472 118.600 0.083 0.000 2.365 182 c HA 0.990 6.612 4.570 1.753 0.000 0.349 182 c C 0.280 174.420 174.090 0.083 0.000 1.191 182 c CA -0.323 56.066 56.329 0.100 0.000 2.114 182 c CB 0.531 43.089 42.510 0.079 0.000 2.367 182 c HN 1.032 nan 8.230 nan 0.000 0.530 183 A N 1.435 124.334 122.820 0.133 0.000 2.577 183 A HA 0.954 6.325 4.320 1.753 0.000 0.297 183 A C -0.493 177.153 177.584 0.102 0.000 1.060 183 A CA 0.313 52.387 52.037 0.063 0.000 0.697 183 A CB 1.201 20.155 19.000 -0.077 0.000 1.281 183 A HN 1.776 nan 8.150 nan 0.000 0.402 184 G N -0.284 108.544 108.800 0.047 0.000 2.340 184 G HA2 0.528 5.539 3.960 1.753 0.000 0.299 184 G HA3 0.528 5.539 3.960 1.753 0.000 0.299 184 G C -0.666 174.246 174.900 0.019 0.000 1.291 184 G CA 0.055 45.183 45.100 0.046 0.000 0.841 184 G HN 0.664 nan 8.290 nan 0.000 0.500 185 I N -0.860 119.719 120.570 0.015 0.000 4.061 185 I HA 0.549 5.770 4.170 1.753 0.000 0.254 185 I C 0.985 177.102 176.117 0.001 0.000 1.038 185 I CA 1.018 62.321 61.300 0.005 0.000 1.945 185 I CB 0.184 38.187 38.000 0.006 0.000 1.592 185 I HN 1.315 nan 8.210 nan 0.000 0.449 186 S N 0.254 115.951 115.700 -0.004 0.000 3.106 186 S HA -0.088 5.434 4.470 1.753 0.000 0.834 186 S C 0.235 174.835 174.600 0.000 0.000 0.974 186 S CA -0.017 58.182 58.200 -0.002 0.000 1.309 186 S CB -0.521 62.679 63.200 0.001 0.000 0.923 186 S HN 0.436 nan 8.310 nan 0.000 0.250 187 K N 1.424 121.822 120.400 -0.002 0.000 2.400 187 K HA 0.106 5.478 4.320 1.753 0.000 0.194 187 K C 0.249 176.852 176.600 0.004 0.000 1.033 187 K CA 0.220 56.505 56.287 -0.003 0.000 1.021 187 K CB -0.056 32.437 32.500 -0.012 0.000 0.808 187 K HN 0.440 nan 8.250 nan 0.000 0.505 188 K N 2.220 122.624 120.400 0.008 0.000 2.437 188 K HA -0.053 5.318 4.320 1.753 0.000 0.277 188 K C -0.429 176.189 176.600 0.030 0.000 1.073 188 K CA 0.606 56.902 56.287 0.015 0.000 1.105 188 K CB -0.022 32.487 32.500 0.016 0.000 0.881 188 K HN 0.200 nan 8.250 nan 0.000 0.475 189 N N -0.190 118.530 118.700 0.033 0.000 3.356 189 N HA 0.357 6.149 4.740 1.753 0.000 0.246 189 N C -1.863 173.672 175.510 0.042 0.000 1.480 189 N CA -0.686 52.393 53.050 0.048 0.000 0.877 189 N CB 0.985 39.493 38.487 0.036 0.000 1.431 189 N HN 0.485 nan 8.380 nan 0.000 0.500 190 A N 0.050 122.889 122.820 0.032 0.000 2.252 190 A HA 0.806 6.178 4.320 1.753 0.000 0.305 190 A C -0.474 177.120 177.584 0.017 0.000 1.097 190 A CA -0.232 51.816 52.037 0.018 0.000 0.849 190 A CB 0.866 19.848 19.000 -0.031 0.000 1.142 190 A HN 0.690 nan 8.150 nan 0.000 0.499 191 C N -0.565 118.758 119.300 0.038 0.000 3.292 191 C HA 0.428 5.940 4.460 1.753 0.000 0.369 191 C C -0.725 174.320 174.990 0.093 0.000 1.664 191 C CA -1.033 58.023 59.018 0.063 0.000 1.204 191 C CB 0.759 28.528 27.740 0.048 0.000 1.978 191 C HN 0.935 nan 8.230 nan 0.000 0.435 192 N N 0.751 119.523 118.700 0.120 0.000 2.357 192 N HA 0.289 6.080 4.740 1.753 0.000 0.257 192 N C 0.955 176.596 175.510 0.217 0.000 1.250 192 N CA 1.800 54.938 53.050 0.148 0.000 0.862 192 N CB 0.531 39.113 38.487 0.158 0.000 1.066 192 N HN 1.334 nan 8.380 nan 0.000 0.468 193 G N 2.090 110.998 108.800 0.179 0.000 2.234 193 G HA2 -0.230 4.782 3.960 1.753 0.000 0.235 193 G HA3 -0.230 4.782 3.960 1.753 0.000 0.235 193 G C 0.505 175.505 174.900 0.166 0.000 0.997 193 G CA 0.018 45.234 45.100 0.195 0.000 0.623 193 G HN 0.570 nan 8.290 nan 0.000 0.514 194 D N 0.980 121.463 120.400 0.138 0.000 2.348 194 D HA 0.202 5.894 4.640 1.753 0.000 0.211 194 D C 1.424 177.771 176.300 0.077 0.000 0.998 194 D CA 0.688 54.753 54.000 0.109 0.000 0.873 194 D CB 0.118 40.965 40.800 0.080 0.000 0.925 194 D HN 0.365 nan 8.370 nan 0.000 0.524 195 S N -0.511 115.226 115.700 0.061 0.000 2.554 195 S HA 0.251 5.772 4.470 1.753 0.000 0.290 195 S C 1.599 176.187 174.600 -0.020 0.000 1.309 195 S CA 0.910 59.121 58.200 0.018 0.000 1.047 195 S CB 0.813 63.996 63.200 -0.027 0.000 0.828 195 S HN 0.478 nan 8.310 nan 0.000 0.509 196 G N 1.884 110.669 108.800 -0.024 0.000 2.234 196 G HA2 -0.216 4.795 3.960 1.753 0.000 0.260 196 G HA3 -0.216 4.795 3.960 1.753 0.000 0.260 196 G C 0.452 175.397 174.900 0.075 0.000 0.987 196 G CA 0.083 45.182 45.100 -0.002 0.000 0.625 196 G HN 1.168 nan 8.290 nan 0.000 0.532 197 G N 1.091 109.951 108.800 0.100 0.000 2.594 197 G HA2 0.526 5.537 3.960 1.753 0.000 0.243 197 G HA3 0.526 5.537 3.960 1.753 0.000 0.243 197 G C -1.657 173.349 174.900 0.176 0.000 1.229 197 G CA -0.062 45.122 45.100 0.141 0.000 0.843 197 G HN 0.372 nan 8.290 nan 0.000 0.578 198 P HA 0.214 nan 4.420 nan 0.000 0.279 198 P C -0.903 176.494 177.300 0.162 0.000 1.239 198 P CA -0.466 62.747 63.100 0.188 0.000 0.789 198 P CB 1.809 33.674 31.700 0.274 0.000 0.933 199 L N 5.587 126.844 121.223 0.057 0.000 2.353 199 L HA 0.346 5.738 4.340 1.753 0.000 0.270 199 L C -0.660 176.152 176.870 -0.098 0.000 1.003 199 L CA -0.858 53.938 54.840 -0.074 0.000 0.862 199 L CB 1.075 42.912 42.059 -0.369 0.000 1.221 199 L HN 0.194 nan 8.230 nan 0.000 0.430 200 V N 1.826 121.703 119.914 -0.062 0.000 2.483 200 V HA 0.751 5.923 4.120 1.753 0.000 0.295 200 V C -0.406 175.637 176.094 -0.086 0.000 1.035 200 V CA -0.512 61.721 62.300 -0.111 0.000 0.896 200 V CB 1.123 32.859 31.823 -0.146 0.000 0.986 200 V HN 0.823 nan 8.190 nan 0.000 0.447 201 c N 5.060 123.601 118.600 -0.099 0.000 2.397 201 c HA 0.684 6.306 4.570 1.753 0.000 0.325 201 c C 0.653 174.703 174.090 -0.067 0.000 1.201 201 c CA -0.874 55.410 56.329 -0.075 0.000 1.377 201 c CB 0.655 43.117 42.510 -0.080 0.000 2.038 201 c HN 1.104 nan 8.230 nan 0.000 0.457 202 R N 2.168 122.639 120.500 -0.048 0.000 3.405 202 R HA -0.081 5.311 4.340 1.753 0.000 0.258 202 R C 0.717 176.986 176.300 -0.051 0.000 1.030 202 R CA 1.114 57.190 56.100 -0.040 0.000 0.691 202 R CB -1.806 28.472 30.300 -0.036 0.000 1.093 202 R HN 1.778 nan 8.270 nan 0.000 0.448 209 L N 2.281 123.374 121.223 -0.216 0.000 2.385 209 L HA 0.431 5.822 4.340 1.753 0.000 0.281 209 L C 1.170 177.983 176.870 -0.095 0.000 1.106 209 L CA 0.289 55.019 54.840 -0.183 0.000 0.856 209 L CB 0.331 42.284 42.059 -0.175 0.000 1.186 209 L HN 0.717 nan 8.230 nan 0.000 0.453 210 Q N 3.805 123.550 119.800 -0.091 0.000 2.392 210 Q HA 0.406 5.797 4.340 1.753 0.000 0.219 210 Q C 0.460 176.441 176.000 -0.032 0.000 0.895 210 Q CA 0.619 56.386 55.803 -0.061 0.000 0.929 210 Q CB 1.240 29.926 28.738 -0.088 0.000 1.077 210 Q HN 0.818 nan 8.270 nan 0.000 0.532 211 G N -0.106 108.671 108.800 -0.039 0.000 2.692 211 G HA2 0.624 5.636 3.960 1.753 0.000 0.291 211 G HA3 0.624 5.636 3.960 1.753 0.000 0.291 211 G C -1.704 173.280 174.900 0.140 0.000 1.423 211 G CA -0.608 44.519 45.100 0.045 0.000 0.843 211 G HN 0.013 nan 8.290 nan 0.000 0.486 212 L N 0.819 122.182 121.223 0.234 0.000 2.385 212 L HA 0.436 5.828 4.340 1.753 0.000 0.273 212 L C 0.130 177.144 176.870 0.240 0.000 0.990 212 L CA -1.201 53.759 54.840 0.200 0.000 0.821 212 L CB 2.228 44.340 42.059 0.088 0.000 1.279 212 L HN 0.287 nan 8.230 nan 0.000 0.412 213 V N 2.088 122.109 119.914 0.178 0.000 2.557 213 V HA -0.049 5.123 4.120 1.753 0.000 0.301 213 V C 0.849 176.894 176.094 -0.083 0.000 1.026 213 V CA 0.848 63.074 62.300 -0.124 0.000 1.137 213 V CB 1.003 32.793 31.823 -0.055 0.000 0.917 213 V HN 1.002 nan 8.190 nan 0.000 0.484 214 S N 4.901 120.493 115.700 -0.180 0.000 3.142 214 S HA 0.336 5.858 4.470 1.753 0.000 0.223 214 S C 0.006 174.677 174.600 0.118 0.000 0.939 214 S CA -0.004 58.239 58.200 0.072 0.000 0.826 214 S CB 0.493 63.768 63.200 0.125 0.000 0.823 214 S HN 0.873 nan 8.310 nan 0.000 0.612 215 W N -0.070 121.098 121.300 -0.219 0.000 2.961 215 W HA 0.677 6.387 4.660 1.750 0.000 0.368 215 W C -0.265 176.121 176.519 -0.221 0.000 1.213 215 W CA -0.486 56.714 57.345 -0.243 0.000 1.173 215 W CB 0.322 29.614 29.460 -0.280 0.000 1.487 215 W HN 0.515 nan 8.180 nan 0.000 0.585 216 G N 0.310 109.241 108.800 0.219 0.000 2.494 216 G HA2 0.512 5.524 3.960 1.753 0.000 0.308 216 G HA3 0.512 5.524 3.960 1.753 0.000 0.308 216 G C -1.122 173.949 174.900 0.286 0.000 1.263 216 G CA -0.131 45.026 45.100 0.095 0.000 0.840 216 G HN 0.746 nan 8.290 nan 0.000 0.479 217 T N -2.067 112.640 114.554 0.256 0.000 2.927 217 T HA 0.718 6.119 4.350 1.753 0.000 0.281 217 T C -1.063 173.786 174.700 0.249 0.000 0.998 217 T CA -0.533 61.730 62.100 0.272 0.000 1.019 217 T CB 2.043 71.079 68.868 0.279 0.000 1.061 217 T HN 0.831 nan 8.240 nan 0.000 0.518 218 F N 2.727 122.723 119.950 0.076 0.000 2.529 218 F HA 0.561 6.139 4.527 1.751 0.000 0.320 218 F C -1.995 173.828 175.800 0.039 0.000 1.118 218 F CA -2.047 55.979 58.000 0.044 0.000 0.915 218 F CB 1.437 40.454 39.000 0.028 0.000 1.161 218 F HN 0.541 nan 8.300 nan 0.000 0.445 219 P HA 0.140 nan 4.420 nan 0.000 0.330 219 P C 0.551 177.669 177.300 -0.304 0.000 1.436 219 P CA 0.812 63.324 63.100 -0.980 0.000 0.845 219 P CB -0.271 30.998 31.700 -0.718 0.000 2.027 220 G N -0.904 107.891 108.800 -0.009 0.000 2.352 220 G HA2 -0.283 4.729 3.960 1.753 0.000 0.295 220 G HA3 -0.283 4.729 3.960 1.753 0.000 0.295 220 G C 0.174 175.066 174.900 -0.014 0.000 0.991 220 G CA 0.527 45.620 45.100 -0.011 0.000 0.796 220 G HN 0.655 nan 8.290 nan 0.000 0.511 221 Q N 0.255 120.052 119.800 -0.004 0.000 2.293 221 Q HA 0.279 5.670 4.340 1.753 0.000 0.263 221 Q C -2.254 173.748 176.000 0.003 0.000 1.002 221 Q CA -1.703 54.097 55.803 -0.005 0.000 0.910 221 Q CB 0.660 29.403 28.738 0.008 0.000 1.185 221 Q HN 0.183 nan 8.270 nan 0.000 0.401 222 P HA -0.127 nan 4.420 nan 0.000 0.264 222 P C -0.602 176.692 177.300 -0.011 0.000 1.183 222 P CA 0.667 63.763 63.100 -0.007 0.000 0.763 222 P CB 0.339 32.032 31.700 -0.011 0.000 0.807 223 N N -0.611 118.080 118.700 -0.014 0.000 2.909 223 N HA -0.167 5.625 4.740 1.753 0.000 0.242 223 N C -0.778 174.698 175.510 -0.057 0.000 0.975 223 N CA 0.588 53.618 53.050 -0.033 0.000 0.921 223 N CB -1.308 37.156 38.487 -0.038 0.000 1.112 223 N HN 0.486 nan 8.380 nan 0.000 0.581 224 D N 0.747 121.136 120.400 -0.019 0.000 2.473 224 D HA 0.290 5.982 4.640 1.753 0.000 0.226 224 D C -2.308 174.040 176.300 0.081 0.000 1.089 224 D CA -1.407 52.597 54.000 0.007 0.000 0.883 224 D CB 0.924 41.787 40.800 0.105 0.000 1.029 224 D HN 0.073 nan 8.370 nan 0.000 0.517 225 P HA 0.155 nan 4.420 nan 0.000 0.268 225 P C 0.367 177.740 177.300 0.122 0.000 1.208 225 P CA -0.305 62.860 63.100 0.108 0.000 0.777 225 P CB 0.772 32.529 31.700 0.095 0.000 0.875 226 G N 0.708 109.547 108.800 0.065 0.000 2.444 226 G HA2 0.467 5.479 3.960 1.753 0.000 0.268 226 G HA3 0.467 5.479 3.960 1.753 0.000 0.268 226 G C -0.918 173.846 174.900 -0.225 0.000 1.203 226 G CA -0.328 44.711 45.100 -0.101 0.000 0.835 226 G HN 0.347 nan 8.290 nan 0.000 0.543 227 V N 1.897 121.411 119.914 -0.667 0.000 2.459 227 V HA 0.505 5.677 4.120 1.753 0.000 0.295 227 V C -0.967 174.714 176.094 -0.688 0.000 1.029 227 V CA -0.652 61.207 62.300 -0.735 0.000 0.874 227 V CB 0.932 31.741 31.823 -1.689 0.000 0.985 227 V HN 0.644 nan 8.190 nan 0.000 0.438 228 Y N 0.634 120.806 120.300 -0.213 0.000 2.570 228 Y HA 0.534 6.134 4.550 1.749 0.000 0.345 228 Y C 0.676 176.569 175.900 -0.012 0.000 1.014 228 Y CA -1.093 56.958 58.100 -0.081 0.000 1.063 228 Y CB 1.713 40.149 38.460 -0.041 0.000 1.272 228 Y HN 0.476 nan 8.280 nan 0.000 0.477 229 T N 1.898 116.560 114.554 0.180 0.000 2.761 229 T HA 0.079 5.481 4.350 1.753 0.000 0.296 229 T C -0.169 174.658 174.700 0.212 0.000 0.934 229 T CA -0.514 61.676 62.100 0.151 0.000 1.091 229 T CB 0.204 69.071 68.868 -0.002 0.000 0.896 229 T HN 0.475 nan 8.240 nan 0.000 0.515 230 Q N 3.913 123.879 119.800 0.276 0.000 2.381 230 Q HA 0.132 5.524 4.340 1.753 0.000 0.243 230 Q C 0.981 177.177 176.000 0.326 0.000 1.154 230 Q CA -0.382 55.556 55.803 0.225 0.000 0.899 230 Q CB 0.145 28.973 28.738 0.149 0.000 1.396 230 Q HN 0.591 nan 8.270 nan 0.000 0.485 231 V N 3.290 123.351 119.914 0.245 0.000 2.469 231 V HA -0.340 4.832 4.120 1.753 0.000 0.251 231 V C 2.093 178.313 176.094 0.210 0.000 1.064 231 V CA 1.840 64.301 62.300 0.268 0.000 1.066 231 V CB -1.083 30.820 31.823 0.134 0.000 0.667 231 V HN 1.033 nan 8.190 nan 0.000 0.461 232 c N -0.740 117.922 118.600 0.103 0.000 2.466 232 c HA 0.038 5.659 4.570 1.753 0.000 0.283 232 c C 2.026 176.111 174.090 -0.010 0.000 1.472 232 c CA -0.047 56.305 56.329 0.039 0.000 1.765 232 c CB -1.098 41.416 42.510 0.007 0.000 1.724 232 c HN 0.404 nan 8.230 nan 0.000 0.560 233 K N -0.250 120.111 120.400 -0.066 0.000 2.358 233 K HA 0.243 5.614 4.320 1.753 0.000 0.197 233 K C 0.292 176.563 176.600 -0.549 0.000 1.025 233 K CA 0.406 56.491 56.287 -0.337 0.000 1.104 233 K CB -0.015 32.163 32.500 -0.536 0.000 0.855 233 K HN 0.627 nan 8.250 nan 0.000 0.531 234 F N 0.265 120.273 119.950 0.097 0.000 2.746 234 F HA 0.032 5.613 4.527 1.756 0.000 0.320 234 F C 1.880 177.810 175.800 0.216 0.000 1.097 234 F CA 0.038 58.151 58.000 0.188 0.000 1.195 234 F CB 0.070 39.191 39.000 0.202 0.000 1.056 234 F HN -0.110 nan 8.300 nan 0.000 0.562 235 T N -2.008 112.688 114.554 0.236 0.000 2.803 235 T HA -0.238 5.163 4.350 1.753 0.000 0.269 235 T C 2.134 176.906 174.700 0.121 0.000 1.052 235 T CA 1.242 63.433 62.100 0.152 0.000 1.136 235 T CB -0.093 68.819 68.868 0.072 0.000 0.864 235 T HN 0.053 nan 8.240 nan 0.000 0.467 236 K N 0.073 120.552 120.400 0.132 0.000 2.057 236 K HA -0.105 5.267 4.320 1.753 0.000 0.206 236 K C 2.026 178.701 176.600 0.125 0.000 1.050 236 K CA 1.389 57.734 56.287 0.097 0.000 0.935 236 K CB -0.605 31.950 32.500 0.091 0.000 0.715 236 K HN 0.652 nan 8.250 nan 0.000 0.439 237 W N 1.659 123.010 121.300 0.085 0.000 2.381 237 W HA -0.104 5.605 4.660 1.748 0.000 0.301 237 W C 1.780 178.309 176.519 0.016 0.000 1.205 237 W CA 1.364 58.755 57.345 0.077 0.000 1.285 237 W CB -0.347 29.246 29.460 0.221 0.000 1.133 237 W HN -0.028 nan 8.180 nan 0.000 0.521 238 I N 0.936 121.505 120.570 -0.002 0.000 2.163 238 I HA -0.395 4.827 4.170 1.753 0.000 0.243 238 I C 2.655 178.521 176.117 -0.417 0.000 1.085 238 I CA 1.824 62.941 61.300 -0.305 0.000 1.347 238 I CB -0.898 37.104 38.000 0.004 0.000 1.044 238 I HN 0.143 nan 8.210 nan 0.000 0.408 239 N N 0.864 119.426 118.700 -0.230 0.000 2.084 239 N HA -0.195 5.597 4.740 1.753 0.000 0.190 239 N C 1.449 176.794 175.510 -0.275 0.000 1.030 239 N CA 1.735 54.654 53.050 -0.218 0.000 0.849 239 N CB -0.137 38.284 38.487 -0.111 0.000 1.012 239 N HN 0.268 nan 8.380 nan 0.000 0.423 240 D N -0.367 119.873 120.400 -0.266 0.000 2.144 240 D HA -0.068 5.623 4.640 1.753 0.000 0.200 240 D C 1.688 177.757 176.300 -0.385 0.000 0.978 240 D CA 1.012 54.855 54.000 -0.262 0.000 0.833 240 D CB -0.584 40.107 40.800 -0.182 0.000 0.961 240 D HN 0.275 nan 8.370 nan 0.000 0.470 241 T N 0.788 114.972 114.554 -0.616 0.000 2.746 241 T HA -0.097 5.304 4.350 1.753 0.000 0.267 241 T C 2.121 176.453 174.700 -0.612 0.000 1.039 241 T CA 0.929 62.613 62.100 -0.694 0.000 1.142 241 T CB -0.109 68.050 68.868 -1.181 0.000 0.866 241 T HN 0.151 nan 8.240 nan 0.000 0.444 242 M N 0.557 119.698 119.600 -0.764 0.000 2.132 242 M HA -0.049 5.483 4.480 1.753 0.000 0.263 242 M C 2.398 178.532 176.300 -0.276 0.000 1.065 242 M CA 1.325 56.142 55.300 -0.806 0.000 1.122 242 M CB -0.294 31.796 32.600 -0.850 0.000 1.365 242 M HN 0.013 nan 8.290 nan 0.000 0.411 243 K N 1.086 121.337 120.400 -0.248 0.000 2.097 243 K HA -0.144 5.228 4.320 1.753 0.000 0.206 243 K C 1.788 178.305 176.600 -0.138 0.000 1.049 243 K CA 1.562 57.766 56.287 -0.139 0.000 0.933 243 K CB -0.209 32.208 32.500 -0.139 0.000 0.717 243 K HN 0.164 nan 8.250 nan 0.000 0.442 244 K N -0.522 119.739 120.400 -0.231 0.000 2.026 244 K HA -0.121 5.251 4.320 1.753 0.000 0.208 244 K C 0.528 176.898 176.600 -0.383 0.000 1.048 244 K CA 1.256 57.345 56.287 -0.330 0.000 0.929 244 K CB -0.083 32.136 32.500 -0.468 0.000 0.713 244 K HN 0.330 nan 8.250 nan 0.000 0.439 245 H N 1.269 120.301 119.070 -0.064 0.000 2.713 245 H HA 0.123 5.732 4.556 1.755 0.000 0.294 245 H C -0.063 175.365 175.328 0.166 0.000 1.366 245 H CA -0.113 55.979 56.048 0.073 0.000 1.139 245 H CB -0.078 29.809 29.762 0.209 0.000 1.487 245 H HN 0.160 nan 8.280 nan 0.000 0.504 246 R N 0.000 120.558 120.500 0.097 0.000 2.786 246 R HA 0.000 5.392 4.340 1.753 0.000 0.208 246 R CA 0.000 56.153 56.100 0.088 0.000 0.921 246 R CB 0.000 30.351 30.300 0.086 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535