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 3hpn_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.522 176.600 -0.130 0.000 1.382 1 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 1 E CB 0.000 29.561 29.700 -0.232 0.000 0.812 2 V N 2.586 122.373 119.914 -0.212 0.000 2.347 2 V HA 0.262 4.383 4.120 0.001 0.000 0.280 2 V C -0.091 175.977 176.094 -0.043 0.000 1.021 2 V CA -0.746 61.404 62.300 -0.251 0.000 0.847 2 V CB 1.536 33.005 31.823 -0.591 0.000 0.990 2 V HN 0.446 nan 8.190 nan 0.000 0.444 3 V N 6.968 126.909 119.914 0.045 0.000 2.385 3 V HA 0.269 4.390 4.120 0.001 0.000 0.269 3 V C 0.913 177.113 176.094 0.176 0.000 1.043 3 V CA -0.065 62.323 62.300 0.146 0.000 0.906 3 V CB 1.242 33.125 31.823 0.099 0.000 0.995 3 V HN 0.751 nan 8.190 nan 0.000 0.467 4 L N 4.567 125.941 121.223 0.253 0.000 2.298 4 L HA 0.315 4.656 4.340 0.001 0.000 0.209 4 L C 0.207 177.186 176.870 0.181 0.000 1.084 4 L CA 0.839 55.816 54.840 0.228 0.000 0.816 4 L CB 0.259 42.505 42.059 0.310 0.000 0.967 4 L HN 0.469 nan 8.230 nan 0.000 0.460 5 L N -0.612 120.750 121.223 0.232 0.000 2.513 5 L HA 0.528 4.869 4.340 0.001 0.000 0.261 5 L C -2.037 175.010 176.870 0.295 0.000 0.945 5 L CA -0.219 54.769 54.840 0.247 0.000 0.848 5 L CB 2.107 44.315 42.059 0.249 0.000 1.334 5 L HN -0.193 nan 8.230 nan 0.000 0.407 6 D N 2.706 123.285 120.400 0.298 0.000 2.323 6 D HA 0.144 4.785 4.640 0.001 0.000 0.242 6 D C 0.178 176.661 176.300 0.304 0.000 1.347 6 D CA -0.317 53.853 54.000 0.284 0.000 0.988 6 D CB 0.553 41.463 40.800 0.183 0.000 1.314 6 D HN 0.394 nan 8.370 nan 0.000 0.564 7 F N 3.709 123.797 119.950 0.230 0.000 2.134 7 F HA -0.018 4.510 4.527 0.001 0.000 0.299 7 F C 1.875 177.708 175.800 0.055 0.000 1.097 7 F CA 1.941 60.029 58.000 0.146 0.000 1.264 7 F CB 0.125 39.181 39.000 0.092 0.000 1.001 7 F HN 0.394 nan 8.300 nan 0.000 0.479 8 A N 0.565 123.416 122.820 0.052 0.000 2.121 8 A HA 0.325 4.646 4.320 0.001 0.000 0.218 8 A C 1.555 179.093 177.584 -0.077 0.000 1.154 8 A CA 0.690 52.686 52.037 -0.069 0.000 0.679 8 A CB -1.414 17.644 19.000 0.097 0.000 0.795 8 A HN 0.461 nan 8.150 nan 0.000 0.458 9 A N -0.811 121.993 122.820 -0.027 0.000 2.272 9 A HA 0.588 4.909 4.320 0.001 0.000 0.275 9 A C 1.050 178.602 177.584 -0.053 0.000 1.096 9 A CA 0.091 52.120 52.037 -0.014 0.000 0.822 9 A CB -0.041 18.977 19.000 0.029 0.000 1.088 9 A HN 1.241 nan 8.150 nan 0.000 0.495 10 A N -0.389 122.414 122.820 -0.028 0.000 2.863 10 A HA 0.447 4.768 4.320 0.001 0.000 0.246 10 A C 1.128 178.680 177.584 -0.054 0.000 1.772 10 A CA 0.833 52.847 52.037 -0.037 0.000 1.456 10 A CB -1.640 17.353 19.000 -0.012 0.000 0.930 10 A HN 2.389 nan 8.150 nan 0.000 0.630 11 G N -2.027 106.712 108.800 -0.102 0.000 3.216 11 G HA2 0.040 4.001 3.960 0.001 0.000 0.221 11 G HA3 0.040 4.001 3.960 0.001 0.000 0.221 11 G C 0.841 175.704 174.900 -0.062 0.000 0.949 11 G CA 0.181 45.223 45.100 -0.097 0.000 0.952 11 G HN 1.033 nan 8.290 nan 0.000 0.657 12 G N 1.167 109.909 108.800 -0.097 0.000 2.572 12 G HA2 0.105 4.066 3.960 0.001 0.000 0.216 12 G HA3 0.105 4.066 3.960 0.001 0.000 0.216 12 G C 1.377 176.263 174.900 -0.023 0.000 1.133 12 G CA 1.406 46.526 45.100 0.034 0.000 0.791 12 G HN 0.609 nan 8.290 nan 0.000 0.538 13 E N 0.279 120.233 120.200 -0.410 0.000 2.427 13 E HA -0.006 4.345 4.350 0.001 0.000 0.196 13 E C 0.367 176.871 176.600 -0.159 0.000 1.028 13 E CA -0.007 56.093 56.400 -0.501 0.000 0.864 13 E CB -0.195 28.910 29.700 -0.992 0.000 0.813 13 E HN 0.126 nan 8.360 nan 0.000 0.514 14 L N 0.851 122.071 121.223 -0.005 0.000 2.375 14 L HA 0.414 4.755 4.340 0.001 0.000 0.271 14 L C 1.456 178.557 176.870 0.384 0.000 1.107 14 L CA 1.055 55.974 54.840 0.131 0.000 0.806 14 L CB 0.484 42.586 42.059 0.073 0.000 1.146 14 L HN 0.353 nan 8.230 nan 0.000 0.447 15 G N 0.978 110.005 108.800 0.378 0.000 2.131 15 G HA2 -0.216 3.745 3.960 0.001 0.000 0.223 15 G HA3 -0.216 3.745 3.960 0.001 0.000 0.223 15 G C -0.587 174.601 174.900 0.480 0.000 0.990 15 G CA -0.466 44.859 45.100 0.375 0.000 0.671 15 G HN 0.413 nan 8.290 nan 0.000 0.521 16 W N -0.256 121.147 121.300 0.170 0.000 2.512 16 W HA 0.781 5.442 4.660 0.001 0.000 0.335 16 W C 0.334 176.894 176.519 0.067 0.000 1.088 16 W CA -1.345 56.061 57.345 0.101 0.000 1.236 16 W CB 1.056 30.523 29.460 0.012 0.000 1.307 16 W HN 0.223 nan 8.180 nan 0.000 0.567 17 L N 3.236 124.562 121.223 0.172 0.000 2.317 17 L HA 0.723 5.064 4.340 0.001 0.000 0.281 17 L C 0.169 177.057 176.870 0.031 0.000 1.024 17 L CA -0.313 54.578 54.840 0.084 0.000 0.810 17 L CB 1.259 43.313 42.059 -0.009 0.000 1.240 17 L HN 0.518 nan 8.230 nan 0.000 0.427 18 T N 0.207 114.850 114.554 0.148 0.000 2.807 18 T HA 0.484 4.834 4.350 0.001 0.000 0.279 18 T C -0.876 173.974 174.700 0.251 0.000 0.993 18 T CA -0.587 61.627 62.100 0.190 0.000 0.970 18 T CB 1.183 70.242 68.868 0.318 0.000 0.950 18 T HN 0.762 nan 8.240 nan 0.000 0.441 19 H N 2.913 122.046 119.070 0.105 0.000 2.877 19 H HA 0.560 5.116 4.556 0.001 0.000 0.347 19 H C -3.016 172.458 175.328 0.243 0.000 1.042 19 H CA -1.667 54.468 56.048 0.145 0.000 1.276 19 H CB 2.200 32.003 29.762 0.068 0.000 1.681 19 H HN 0.451 nan 8.280 nan 0.000 0.521 20 P HA 0.048 nan 4.420 nan 0.000 0.275 20 P C -1.214 176.085 177.300 -0.002 0.000 1.228 20 P CA -0.173 62.698 63.100 -0.382 0.000 0.786 20 P CB 0.483 32.009 31.700 -0.290 0.000 0.927 21 Y N 1.389 121.672 120.300 -0.028 0.000 2.304 21 Y HA 0.450 5.000 4.550 0.001 0.000 0.328 21 Y C 1.485 177.403 175.900 0.029 0.000 1.123 21 Y CA 1.743 59.868 58.100 0.043 0.000 1.218 21 Y CB 0.497 39.000 38.460 0.071 0.000 1.207 21 Y HN 0.789 nan 8.280 nan 0.000 0.495 22 G N 4.288 112.634 108.800 -0.758 0.000 2.612 22 G HA2 -0.223 3.738 3.960 0.001 0.000 0.200 22 G HA3 -0.223 3.738 3.960 0.001 0.000 0.200 22 G C 0.493 175.213 174.900 -0.300 0.000 1.053 22 G CA 0.243 44.991 45.100 -0.587 0.000 0.707 22 G HN 0.589 nan 8.290 nan 0.000 0.497 23 K N 0.043 120.327 120.400 -0.195 0.000 4.324 23 K HA 0.611 4.932 4.320 0.001 0.000 0.228 23 K C 1.732 178.259 176.600 -0.123 0.000 1.063 23 K CA 0.154 56.358 56.287 -0.138 0.000 1.901 23 K CB -0.609 31.826 32.500 -0.108 0.000 2.896 23 K HN 1.080 nan 8.250 nan 0.000 0.708 24 G N 1.360 110.087 108.800 -0.121 0.000 2.561 24 G HA2 -0.298 3.663 3.960 0.001 0.000 0.451 24 G HA3 -0.298 3.663 3.960 0.001 0.000 0.451 24 G C -0.679 174.158 174.900 -0.106 0.000 1.381 24 G CA 0.688 45.704 45.100 -0.140 0.000 0.942 24 G HN 0.434 nan 8.290 nan 0.000 0.518 25 W N 0.607 121.903 121.300 -0.005 0.000 2.181 25 W HA 0.518 5.179 4.660 0.001 0.000 0.335 25 W C 0.383 176.993 176.519 0.151 0.000 1.310 25 W CA 0.396 57.776 57.345 0.058 0.000 1.226 25 W CB 0.660 30.137 29.460 0.029 0.000 1.155 25 W HN 0.399 nan 8.180 nan 0.000 0.565 26 D N 2.663 123.337 120.400 0.456 0.000 2.863 26 D HA 0.139 4.780 4.640 0.001 0.000 0.245 26 D C -1.668 174.686 176.300 0.090 0.000 1.211 26 D CA -0.789 53.358 54.000 0.245 0.000 0.888 26 D CB 1.905 42.755 40.800 0.083 0.000 1.483 26 D HN 0.179 nan 8.370 nan 0.000 0.533 27 L N 4.588 125.739 121.223 -0.121 0.000 2.325 27 L HA 0.371 4.712 4.340 0.001 0.000 0.284 27 L C -0.565 176.228 176.870 -0.129 0.000 1.089 27 L CA 0.325 54.879 54.840 -0.475 0.000 0.836 27 L CB 0.106 41.825 42.059 -0.566 0.000 1.184 27 L HN 0.338 nan 8.230 nan 0.000 0.444 28 M N 4.749 124.293 119.600 -0.093 0.000 2.456 28 M HA 0.393 4.874 4.480 0.001 0.000 0.324 28 M C -0.633 175.597 176.300 -0.118 0.000 1.124 28 M CA -0.524 54.742 55.300 -0.057 0.000 0.959 28 M CB 1.976 34.551 32.600 -0.041 0.000 1.692 28 M HN 0.509 nan 8.290 nan 0.000 0.444 29 Q N 2.771 122.439 119.800 -0.221 0.000 2.400 29 Q HA 0.293 4.633 4.340 0.001 0.000 0.255 29 Q C -1.163 174.665 176.000 -0.286 0.000 1.008 29 Q CA -0.464 55.052 55.803 -0.479 0.000 0.841 29 Q CB 0.936 29.300 28.738 -0.624 0.000 1.220 29 Q HN 0.603 nan 8.270 nan 0.000 0.474 30 N N 3.308 121.865 118.700 -0.238 0.000 2.445 30 N HA 0.477 5.217 4.740 0.001 0.000 0.264 30 N C -0.555 174.852 175.510 -0.172 0.000 1.227 30 N CA 0.031 52.989 53.050 -0.155 0.000 0.963 30 N CB 0.910 39.346 38.487 -0.086 0.000 1.188 30 N HN 0.541 nan 8.380 nan 0.000 0.491 31 I N 0.896 121.399 120.570 -0.113 0.000 2.533 31 I HA 0.351 4.522 4.170 0.001 0.000 0.290 31 I C -0.816 175.264 176.117 -0.062 0.000 1.056 31 I CA -0.639 60.603 61.300 -0.096 0.000 1.057 31 I CB 1.845 39.794 38.000 -0.086 0.000 1.240 31 I HN 0.218 nan 8.210 nan 0.000 0.423 32 M N 6.515 126.083 119.600 -0.052 0.000 2.213 32 M HA 0.445 4.925 4.480 0.001 0.000 0.286 32 M C -0.553 175.729 176.300 -0.030 0.000 1.008 32 M CA -0.075 55.203 55.300 -0.036 0.000 0.937 32 M CB 1.091 33.673 32.600 -0.030 0.000 1.600 32 M HN 0.502 nan 8.290 nan 0.000 0.450 33 N N 3.709 122.394 118.700 -0.024 0.000 2.714 33 N HA -0.215 4.525 4.740 0.001 0.000 0.252 33 N C -0.665 174.832 175.510 -0.021 0.000 1.014 33 N CA 1.352 54.390 53.050 -0.020 0.000 0.735 33 N CB -0.942 37.535 38.487 -0.017 0.000 0.924 33 N HN 0.967 nan 8.380 nan 0.000 0.540 34 D N -2.500 117.884 120.400 -0.026 0.000 3.046 34 D HA -0.183 4.457 4.640 0.001 0.000 0.210 34 D C -0.133 176.150 176.300 -0.028 0.000 1.124 34 D CA 1.130 55.115 54.000 -0.026 0.000 0.986 34 D CB -0.445 40.344 40.800 -0.018 0.000 1.118 34 D HN 0.411 nan 8.370 nan 0.000 0.416 35 M N 0.584 120.165 119.600 -0.032 0.000 2.108 35 M HA 0.309 4.790 4.480 0.001 0.000 0.354 35 M C -2.174 174.091 176.300 -0.060 0.000 1.229 35 M CA -2.093 53.187 55.300 -0.033 0.000 1.081 35 M CB 0.534 33.120 32.600 -0.024 0.000 1.606 35 M HN -0.210 nan 8.290 nan 0.000 0.467 36 P HA 0.226 nan 4.420 nan 0.000 0.271 36 P C -0.658 176.555 177.300 -0.144 0.000 1.226 36 P CA -0.049 62.959 63.100 -0.154 0.000 0.765 36 P CB 0.620 32.260 31.700 -0.101 0.000 0.835 37 I N 4.049 124.485 120.570 -0.223 0.000 2.420 37 I HA 0.343 4.514 4.170 0.001 0.000 0.282 37 I C -1.157 174.840 176.117 -0.200 0.000 1.019 37 I CA -1.115 60.104 61.300 -0.136 0.000 1.130 37 I CB 0.589 38.554 38.000 -0.059 0.000 1.262 37 I HN 0.126 nan 8.210 nan 0.000 0.454 38 Y N 7.578 127.803 120.300 -0.124 0.000 2.316 38 Y HA 0.641 5.191 4.550 0.001 0.000 0.324 38 Y C 0.527 176.468 175.900 0.069 0.000 1.267 38 Y CA -0.352 57.670 58.100 -0.129 0.000 1.311 38 Y CB 1.562 39.819 38.460 -0.338 0.000 1.267 38 Y HN 0.571 nan 8.280 nan 0.000 0.516 39 M N 0.795 120.566 119.600 0.286 0.000 2.471 39 M HA 0.470 4.951 4.480 0.001 0.000 0.284 39 M C -2.479 173.841 176.300 0.033 0.000 1.203 39 M CA -0.908 54.545 55.300 0.255 0.000 0.915 39 M CB 2.107 34.791 32.600 0.138 0.000 1.734 39 M HN 0.553 nan 8.290 nan 0.000 0.485 40 Y N 0.750 121.017 120.300 -0.054 0.000 2.328 40 Y HA 0.669 5.220 4.550 0.001 0.000 0.337 40 Y C 0.022 176.042 175.900 0.199 0.000 1.008 40 Y CA 0.152 58.245 58.100 -0.011 0.000 1.129 40 Y CB 1.986 40.256 38.460 -0.316 0.000 1.185 40 Y HN 0.828 nan 8.280 nan 0.000 0.476 41 S N 2.920 118.863 115.700 0.405 0.000 2.546 41 S HA 0.796 5.267 4.470 0.001 0.000 0.274 41 S C -1.932 172.668 174.600 -0.001 0.000 1.121 41 S CA -0.620 57.692 58.200 0.186 0.000 0.887 41 S CB 1.500 64.752 63.200 0.086 0.000 1.094 41 S HN 0.494 nan 8.310 nan 0.000 0.474 42 V N 3.354 123.106 119.914 -0.271 0.000 2.969 42 V HA 0.703 4.824 4.120 0.001 0.000 0.304 42 V C -1.195 174.716 176.094 -0.304 0.000 1.192 42 V CA -0.375 61.673 62.300 -0.420 0.000 0.962 42 V CB 1.828 33.088 31.823 -0.937 0.000 1.045 42 V HN 1.040 nan 8.190 nan 0.000 0.428 43 c N 5.593 124.058 118.600 -0.224 0.000 3.236 43 c HA 0.440 5.011 4.570 0.001 0.000 0.208 43 c C 0.257 174.223 174.090 -0.206 0.000 1.879 43 c CA -0.579 55.651 56.329 -0.165 0.000 1.262 43 c CB -1.345 41.137 42.510 -0.047 0.000 2.186 43 c HN 0.921 nan 8.230 nan 0.000 0.552 44 N N 0.996 119.556 118.700 -0.234 0.000 3.298 44 N HA 0.130 4.871 4.740 0.001 0.000 0.292 44 N C 1.272 176.638 175.510 -0.239 0.000 1.271 44 N CA -0.179 52.742 53.050 -0.214 0.000 1.184 44 N CB 0.840 39.216 38.487 -0.185 0.000 1.452 44 N HN 0.601 nan 8.380 nan 0.000 0.534 45 V N -1.810 117.901 119.914 -0.338 0.000 3.406 45 V HA 0.113 4.233 4.120 0.001 0.000 0.263 45 V C 1.420 177.323 176.094 -0.318 0.000 1.172 45 V CA 0.690 62.750 62.300 -0.400 0.000 1.140 45 V CB -0.064 31.307 31.823 -0.754 0.000 0.784 45 V HN 0.488 nan 8.190 nan 0.000 0.467 46 M N 1.612 121.056 119.600 -0.261 0.000 2.441 46 M HA 0.341 4.822 4.480 0.001 0.000 0.244 46 M C 0.582 176.812 176.300 -0.115 0.000 1.122 46 M CA 0.397 55.592 55.300 -0.175 0.000 1.041 46 M CB -0.024 32.488 32.600 -0.147 0.000 1.438 46 M HN 0.665 nan 8.290 nan 0.000 0.484 47 S N -0.673 114.958 115.700 -0.115 0.000 2.521 47 S HA 0.804 5.275 4.470 0.001 0.000 0.295 47 S C 0.230 174.784 174.600 -0.076 0.000 1.098 47 S CA -0.833 57.319 58.200 -0.081 0.000 0.999 47 S CB 2.219 65.375 63.200 -0.073 0.000 1.034 47 S HN 0.277 nan 8.310 nan 0.000 0.483 48 G N 0.147 108.915 108.800 -0.053 0.000 2.553 48 G HA2 0.455 4.416 3.960 0.001 0.000 0.278 48 G HA3 0.455 4.416 3.960 0.001 0.000 0.278 48 G C -0.442 174.437 174.900 -0.034 0.000 1.349 48 G CA -0.488 44.587 45.100 -0.042 0.000 1.037 48 G HN 0.854 nan 8.290 nan 0.000 0.508 49 D N -1.135 119.253 120.400 -0.019 0.000 2.870 49 D HA -0.108 4.533 4.640 0.001 0.000 0.228 49 D C 0.107 176.402 176.300 -0.008 0.000 1.147 49 D CA 0.860 54.857 54.000 -0.005 0.000 0.757 49 D CB -0.643 40.156 40.800 -0.001 0.000 1.091 49 D HN 0.271 nan 8.370 nan 0.000 0.429 50 Q N 0.577 120.360 119.800 -0.029 0.000 2.313 50 Q HA 0.320 4.661 4.340 0.001 0.000 0.266 50 Q C 0.183 176.176 176.000 -0.011 0.000 0.989 50 Q CA 0.576 56.352 55.803 -0.044 0.000 0.890 50 Q CB 1.098 29.779 28.738 -0.094 0.000 1.200 50 Q HN 0.135 nan 8.270 nan 0.000 0.396 51 D N 2.495 122.906 120.400 0.020 0.000 2.714 51 D HA 0.155 4.796 4.640 0.001 0.000 0.264 51 D C -1.137 175.255 176.300 0.153 0.000 1.231 51 D CA -0.321 53.739 54.000 0.100 0.000 0.802 51 D CB 0.162 41.087 40.800 0.208 0.000 1.319 51 D HN 0.275 nan 8.370 nan 0.000 0.528 52 N N 1.496 120.201 118.700 0.008 0.000 2.421 52 N HA 0.349 5.090 4.740 0.001 0.000 0.285 52 N C -0.770 174.856 175.510 0.193 0.000 1.027 52 N CA -0.215 52.901 53.050 0.110 0.000 0.918 52 N CB 1.137 39.566 38.487 -0.097 0.000 1.152 52 N HN 0.203 nan 8.380 nan 0.000 0.485 53 W N 1.669 123.138 121.300 0.281 0.000 2.587 53 W HA 0.491 5.151 4.660 0.001 0.000 0.324 53 W C -0.424 176.033 176.519 -0.105 0.000 1.040 53 W CA -0.729 56.657 57.345 0.068 0.000 1.222 53 W CB 1.173 30.542 29.460 -0.151 0.000 1.381 53 W HN 0.241 nan 8.180 nan 0.000 0.483 54 L N 4.640 125.749 121.223 -0.189 0.000 2.349 54 L HA 0.606 4.947 4.340 0.001 0.000 0.278 54 L C -0.669 176.082 176.870 -0.198 0.000 0.996 54 L CA -0.948 53.661 54.840 -0.384 0.000 0.825 54 L CB 1.150 42.600 42.059 -1.014 0.000 1.243 54 L HN 0.452 nan 8.230 nan 0.000 0.412 55 R N 2.883 123.236 120.500 -0.244 0.000 2.480 55 R HA 0.514 4.855 4.340 0.001 0.000 0.306 55 R C -0.439 175.673 176.300 -0.313 0.000 0.958 55 R CA -0.203 55.747 56.100 -0.251 0.000 0.861 55 R CB 1.459 31.518 30.300 -0.403 0.000 1.171 55 R HN 0.873 nan 8.270 nan 0.000 0.445 56 T N 1.299 115.531 114.554 -0.537 0.000 2.795 56 T HA 0.013 4.363 4.350 0.001 0.000 0.314 56 T C 0.749 175.239 174.700 -0.350 0.000 1.069 56 T CA -0.684 60.776 62.100 -1.066 0.000 1.071 56 T CB 0.355 68.734 68.868 -0.814 0.000 0.988 56 T HN 0.726 nan 8.240 nan 0.000 0.543 57 N N 0.080 118.562 118.700 -0.363 0.000 2.273 57 N HA -0.121 4.619 4.740 0.001 0.000 0.227 57 N C -0.335 175.173 175.510 -0.003 0.000 1.292 57 N CA -0.423 52.621 53.050 -0.010 0.000 0.875 57 N CB 0.035 38.527 38.487 0.007 0.000 1.105 57 N HN 0.810 nan 8.380 nan 0.000 0.434 58 W N 1.074 122.215 121.300 -0.265 0.000 2.322 58 W HA 0.218 4.878 4.660 0.001 0.000 0.328 58 W C -0.808 175.319 176.519 -0.653 0.000 1.395 58 W CA -0.466 56.433 57.345 -0.743 0.000 1.267 58 W CB -0.080 29.021 29.460 -0.598 0.000 1.259 58 W HN 0.226 nan 8.180 nan 0.000 0.560 59 V N 8.670 127.885 119.914 -1.166 0.000 2.409 59 V HA 0.194 4.315 4.120 0.001 0.000 0.291 59 V C -0.440 174.826 176.094 -1.380 0.000 1.020 59 V CA -1.302 60.317 62.300 -1.136 0.000 0.848 59 V CB 0.561 31.621 31.823 -1.272 0.000 0.990 59 V HN 0.246 nan 8.190 nan 0.000 0.430 60 Y N 3.116 122.890 120.300 -0.877 0.000 2.411 60 Y HA 0.186 4.737 4.550 0.001 0.000 0.333 60 Y C 1.551 177.265 175.900 -0.309 0.000 1.186 60 Y CA 0.235 57.931 58.100 -0.674 0.000 1.381 60 Y CB 0.659 38.848 38.460 -0.453 0.000 1.273 60 Y HN 0.579 nan 8.280 nan 0.000 0.546 61 R N 1.823 122.313 120.500 -0.016 0.000 2.100 61 R HA 0.117 4.458 4.340 0.001 0.000 0.220 61 R C 1.431 177.724 176.300 -0.013 0.000 1.091 61 R CA 0.999 57.147 56.100 0.081 0.000 0.986 61 R CB -0.426 29.909 30.300 0.058 0.000 0.888 61 R HN 1.090 nan 8.270 nan 0.000 0.444 62 G N 1.228 110.025 108.800 -0.005 0.000 2.622 62 G HA2 -0.441 3.520 3.960 0.001 0.000 0.307 62 G HA3 -0.441 3.520 3.960 0.001 0.000 0.307 62 G C 0.304 175.154 174.900 -0.083 0.000 1.226 62 G CA 0.654 45.736 45.100 -0.030 0.000 0.997 62 G HN 0.625 nan 8.290 nan 0.000 0.551 63 E N 1.013 121.138 120.200 -0.125 0.000 2.476 63 E HA 0.573 4.924 4.350 0.001 0.000 0.196 63 E C 1.091 177.491 176.600 -0.333 0.000 1.029 63 E CA 0.432 56.744 56.400 -0.148 0.000 0.896 63 E CB 0.236 29.910 29.700 -0.045 0.000 1.012 63 E HN 1.151 nan 8.360 nan 0.000 0.475 64 A N 1.425 123.852 122.820 -0.655 0.000 2.520 64 A HA 0.029 4.349 4.320 0.001 0.000 0.245 64 A C 0.584 177.934 177.584 -0.390 0.000 1.072 64 A CA 0.000 51.511 52.037 -0.878 0.000 0.761 64 A CB 0.481 18.863 19.000 -1.030 0.000 1.004 64 A HN 0.352 nan 8.150 nan 0.000 0.499 65 E N 0.804 120.835 120.200 -0.282 0.000 2.228 65 E HA 0.111 4.462 4.350 0.001 0.000 0.197 65 E C 0.769 177.233 176.600 -0.227 0.000 0.909 65 E CA 0.136 56.420 56.400 -0.194 0.000 0.911 65 E CB 0.355 29.984 29.700 -0.120 0.000 0.887 65 E HN 0.682 nan 8.360 nan 0.000 0.481 66 R N 1.516 121.885 120.500 -0.218 0.000 2.437 66 R HA 0.389 4.729 4.340 0.001 0.000 0.310 66 R C -0.855 175.229 176.300 -0.359 0.000 0.955 66 R CA -0.383 55.518 56.100 -0.332 0.000 0.851 66 R CB 0.798 30.893 30.300 -0.340 0.000 1.161 66 R HN 0.080 nan 8.270 nan 0.000 0.446 67 I N 0.361 120.642 120.570 -0.482 0.000 2.525 67 I HA 0.558 4.729 4.170 0.001 0.000 0.301 67 I C -1.212 174.544 176.117 -0.602 0.000 0.992 67 I CA -0.864 60.212 61.300 -0.373 0.000 1.162 67 I CB 1.409 39.198 38.000 -0.351 0.000 1.332 67 I HN 0.352 nan 8.210 nan 0.000 0.458 68 F N 4.768 124.461 119.950 -0.428 0.000 2.480 68 F HA 0.653 5.181 4.527 0.001 0.000 0.329 68 F C -0.098 175.505 175.800 -0.329 0.000 1.091 68 F CA -0.615 57.081 58.000 -0.508 0.000 0.972 68 F CB 1.824 40.259 39.000 -0.942 0.000 1.150 68 F HN 0.276 nan 8.300 nan 0.000 0.467 69 I N 2.271 122.877 120.570 0.060 0.000 2.439 69 I HA 0.271 4.442 4.170 0.001 0.000 0.285 69 I C -0.733 175.540 176.117 0.260 0.000 1.021 69 I CA -0.486 60.916 61.300 0.170 0.000 1.091 69 I CB 1.828 39.895 38.000 0.112 0.000 1.242 69 I HN 0.581 nan 8.210 nan 0.000 0.439 70 E N 7.798 128.205 120.200 0.344 0.000 2.145 70 E HA 0.579 4.929 4.350 0.001 0.000 0.270 70 E C -1.623 175.178 176.600 0.335 0.000 0.906 70 E CA -0.612 55.990 56.400 0.336 0.000 0.761 70 E CB 1.467 31.379 29.700 0.353 0.000 1.116 70 E HN 0.548 nan 8.360 nan 0.000 0.408 71 L N 4.320 125.753 121.223 0.349 0.000 2.341 71 L HA 0.525 4.866 4.340 0.001 0.000 0.278 71 L C -0.337 176.811 176.870 0.464 0.000 1.005 71 L CA -0.821 54.265 54.840 0.410 0.000 0.818 71 L CB 1.758 44.093 42.059 0.460 0.000 1.259 71 L HN 0.377 nan 8.230 nan 0.000 0.418 72 K N 4.497 125.138 120.400 0.401 0.000 2.376 72 K HA 0.726 5.046 4.320 0.001 0.000 0.257 72 K C -1.254 175.572 176.600 0.377 0.000 0.939 72 K CA -0.504 55.970 56.287 0.313 0.000 0.809 72 K CB 2.179 34.784 32.500 0.175 0.000 1.121 72 K HN 0.447 nan 8.250 nan 0.000 0.425 73 F N -1.637 118.390 119.950 0.128 0.000 2.693 73 F HA 0.530 5.058 4.527 0.001 0.000 0.309 73 F C -0.773 175.096 175.800 0.115 0.000 1.129 73 F CA -1.060 57.010 58.000 0.117 0.000 0.948 73 F CB 1.379 40.485 39.000 0.177 0.000 1.315 73 F HN 0.393 nan 8.300 nan 0.000 0.447 74 T N -0.443 114.220 114.554 0.181 0.000 2.932 74 T HA 0.840 5.190 4.350 0.001 0.000 0.289 74 T C -1.447 173.411 174.700 0.264 0.000 1.039 74 T CA -0.890 61.269 62.100 0.099 0.000 1.024 74 T CB 1.805 70.715 68.868 0.071 0.000 1.090 74 T HN 0.799 nan 8.240 nan 0.000 0.496 75 V N 1.767 121.812 119.914 0.218 0.000 2.525 75 V HA 0.532 4.653 4.120 0.001 0.000 0.299 75 V C 0.059 176.277 176.094 0.206 0.000 1.034 75 V CA -1.047 61.411 62.300 0.263 0.000 0.863 75 V CB 1.683 33.709 31.823 0.340 0.000 0.999 75 V HN 1.018 nan 8.190 nan 0.000 0.423 76 R N 2.528 123.175 120.500 0.245 0.000 2.340 76 R HA 0.256 4.596 4.340 0.001 0.000 0.300 76 R C -0.072 176.370 176.300 0.237 0.000 1.069 76 R CA -0.498 55.760 56.100 0.264 0.000 0.984 76 R CB 0.663 31.150 30.300 0.312 0.000 1.003 76 R HN 0.826 nan 8.270 nan 0.000 0.459 77 D N 3.102 123.600 120.400 0.164 0.000 2.520 77 D HA -0.094 4.546 4.640 0.001 0.000 0.243 77 D C 0.537 176.950 176.300 0.189 0.000 1.160 77 D CA 0.155 54.236 54.000 0.136 0.000 0.877 77 D CB 0.605 41.451 40.800 0.077 0.000 1.150 77 D HN 0.522 nan 8.370 nan 0.000 0.494 78 c N 3.230 121.966 118.600 0.227 0.000 2.410 78 c HA -0.117 4.454 4.570 0.001 0.000 0.281 78 c C 1.862 176.118 174.090 0.277 0.000 1.318 78 c CA 0.618 57.133 56.329 0.310 0.000 1.776 78 c CB -1.395 41.226 42.510 0.185 0.000 1.942 78 c HN 0.723 nan 8.230 nan 0.000 0.508 79 N N 0.643 119.429 118.700 0.144 0.000 2.461 79 N HA -0.062 4.678 4.740 0.001 0.000 0.188 79 N C 1.352 176.881 175.510 0.032 0.000 1.134 79 N CA 0.723 53.828 53.050 0.091 0.000 0.878 79 N CB 0.008 38.529 38.487 0.058 0.000 0.972 79 N HN 0.620 nan 8.380 nan 0.000 0.456 80 S N -0.257 115.411 115.700 -0.054 0.000 2.605 80 S HA 0.146 4.617 4.470 0.001 0.000 0.217 80 S C -0.039 174.311 174.600 -0.418 0.000 0.958 80 S CA -0.473 57.590 58.200 -0.228 0.000 0.919 80 S CB -0.339 62.692 63.200 -0.282 0.000 0.780 80 S HN 0.068 nan 8.310 nan 0.000 0.507 81 F N 3.039 122.993 119.950 0.008 0.000 2.308 81 F HA 0.497 5.024 4.527 0.001 0.000 0.370 81 F C -2.345 173.452 175.800 -0.007 0.000 1.100 81 F CA -2.435 55.560 58.000 -0.009 0.000 1.108 81 F CB 0.404 39.397 39.000 -0.012 0.000 1.293 81 F HN 0.019 nan 8.300 nan 0.000 0.478 82 P HA 0.108 nan 4.420 nan 0.000 0.267 82 P C 1.002 178.340 177.300 0.065 0.000 1.201 82 P CA 0.924 64.056 63.100 0.053 0.000 0.775 82 P CB 0.706 32.422 31.700 0.027 0.000 0.854 83 G N 0.515 109.342 108.800 0.045 0.000 2.377 83 G HA2 -0.177 3.784 3.960 0.001 0.000 0.250 83 G HA3 -0.177 3.784 3.960 0.001 0.000 0.250 83 G C 0.730 175.654 174.900 0.040 0.000 1.039 83 G CA 0.708 45.831 45.100 0.037 0.000 0.625 83 G HN 1.045 nan 8.290 nan 0.000 0.526 84 G N -1.181 107.654 108.800 0.058 0.000 3.979 84 G HA2 0.498 4.458 3.960 0.001 0.000 0.113 84 G HA3 0.498 4.458 3.960 0.001 0.000 0.113 84 G C 1.071 176.001 174.900 0.051 0.000 1.904 84 G CA 1.859 46.987 45.100 0.047 0.000 0.982 84 G HN 2.192 nan 8.290 nan 0.000 0.300 85 A N 0.070 122.905 122.820 0.025 0.000 2.312 85 A HA 0.049 4.370 4.320 0.001 0.000 0.286 85 A C 1.787 179.363 177.584 -0.014 0.000 1.425 85 A CA 1.904 53.928 52.037 -0.021 0.000 0.748 85 A CB -1.917 17.053 19.000 -0.050 0.000 1.126 85 A HN 2.200 nan 8.150 nan 0.000 0.368 86 S N -0.198 115.496 115.700 -0.011 0.000 2.474 86 S HA -0.024 4.447 4.470 0.001 0.000 0.235 86 S C 1.559 176.152 174.600 -0.012 0.000 0.997 86 S CA 1.225 59.423 58.200 -0.003 0.000 0.949 86 S CB -0.411 62.788 63.200 -0.001 0.000 0.766 86 S HN 2.096 nan 8.310 nan 0.000 0.517 87 S N -0.304 115.376 115.700 -0.034 0.000 2.577 87 S HA 0.241 4.712 4.470 0.001 0.000 0.219 87 S C 0.597 175.164 174.600 -0.056 0.000 0.962 87 S CA -0.340 57.836 58.200 -0.040 0.000 0.921 87 S CB -1.061 62.108 63.200 -0.050 0.000 0.789 87 S HN 0.592 nan 8.310 nan 0.000 0.497 88 c N 3.251 121.815 118.600 -0.059 0.000 2.637 88 c HA 0.533 5.104 4.570 0.001 0.000 0.418 88 c C 0.149 174.235 174.090 -0.006 0.000 1.319 88 c CA -0.368 55.921 56.329 -0.067 0.000 1.949 88 c CB -0.236 42.233 42.510 -0.068 0.000 2.639 88 c HN 0.435 nan 8.230 nan 0.000 0.594 89 K N 3.758 124.160 120.400 0.004 0.000 2.295 89 K HA 0.371 4.692 4.320 0.001 0.000 0.239 89 K C -0.051 176.599 176.600 0.084 0.000 0.991 89 K CA -0.402 55.910 56.287 0.042 0.000 0.845 89 K CB 1.457 33.979 32.500 0.037 0.000 1.197 89 K HN 0.707 nan 8.250 nan 0.000 0.441 90 E N 0.631 120.894 120.200 0.104 0.000 2.651 90 E HA 0.075 4.426 4.350 0.001 0.000 0.208 90 E C -0.394 176.311 176.600 0.176 0.000 0.997 90 E CA -0.114 56.376 56.400 0.149 0.000 1.020 90 E CB 1.014 30.798 29.700 0.139 0.000 1.052 90 E HN 0.668 nan 8.360 nan 0.000 0.465 91 T N -1.692 112.955 114.554 0.156 0.000 2.887 91 T HA 0.711 5.062 4.350 0.001 0.000 0.292 91 T C -0.576 174.260 174.700 0.228 0.000 1.087 91 T CA -0.957 61.224 62.100 0.135 0.000 1.009 91 T CB 1.446 70.334 68.868 0.033 0.000 1.203 91 T HN 0.115 nan 8.240 nan 0.000 0.518 92 F N -1.098 118.863 119.950 0.017 0.000 2.664 92 F HA 0.787 5.314 4.527 0.001 0.000 0.317 92 F C -1.162 174.662 175.800 0.039 0.000 1.108 92 F CA -1.323 56.701 58.000 0.040 0.000 0.957 92 F CB 1.214 40.278 39.000 0.107 0.000 1.365 92 F HN 0.465 nan 8.300 nan 0.000 0.475 93 N N 1.394 120.199 118.700 0.175 0.000 2.417 93 N HA 0.531 5.272 4.740 0.001 0.000 0.300 93 N C -1.771 173.845 175.510 0.178 0.000 1.102 93 N CA -0.512 52.591 53.050 0.087 0.000 0.886 93 N CB 2.356 40.972 38.487 0.215 0.000 1.203 93 N HN 0.736 nan 8.380 nan 0.000 0.496 94 L N 2.267 123.500 121.223 0.017 0.000 2.296 94 L HA 0.509 4.850 4.340 0.001 0.000 0.286 94 L C -1.534 175.330 176.870 -0.010 0.000 1.023 94 L CA -0.380 54.461 54.840 0.001 0.000 0.812 94 L CB 0.391 42.419 42.059 -0.053 0.000 1.223 94 L HN 0.404 nan 8.230 nan 0.000 0.421 95 Y N 4.184 124.501 120.300 0.029 0.000 2.605 95 Y HA 0.646 5.197 4.550 0.001 0.000 0.343 95 Y C -0.760 175.388 175.900 0.413 0.000 1.036 95 Y CA -0.509 57.754 58.100 0.273 0.000 1.065 95 Y CB 1.961 40.684 38.460 0.438 0.000 1.288 95 Y HN 0.613 nan 8.280 nan 0.000 0.481 96 Y N -0.596 119.974 120.300 0.451 0.000 2.615 96 Y HA 0.972 5.523 4.550 0.001 0.000 0.341 96 Y C -1.705 174.239 175.900 0.074 0.000 1.089 96 Y CA -1.666 56.644 58.100 0.350 0.000 1.049 96 Y CB 1.492 40.028 38.460 0.127 0.000 1.296 96 Y HN 0.715 nan 8.280 nan 0.000 0.470 97 A N 1.763 124.337 122.820 -0.410 0.000 2.455 97 A HA 0.584 4.905 4.320 0.001 0.000 0.300 97 A C -1.526 176.035 177.584 -0.040 0.000 1.040 97 A CA -0.909 50.728 52.037 -0.667 0.000 0.697 97 A CB 1.597 19.773 19.000 -1.374 0.000 1.265 97 A HN 0.812 nan 8.150 nan 0.000 0.407 98 E N 0.679 120.881 120.200 0.003 0.000 2.242 98 E HA 0.641 4.992 4.350 0.001 0.000 0.275 98 E C -0.111 176.602 176.600 0.189 0.000 1.002 98 E CA -0.285 56.233 56.400 0.197 0.000 0.841 98 E CB 1.692 31.489 29.700 0.162 0.000 1.109 98 E HN 0.826 nan 8.360 nan 0.000 0.394 99 S N 0.838 116.699 115.700 0.268 0.000 2.588 99 S HA 0.229 4.700 4.470 0.001 0.000 0.269 99 S C -0.560 174.159 174.600 0.198 0.000 1.157 99 S CA -0.848 57.458 58.200 0.177 0.000 0.824 99 S CB 1.404 64.677 63.200 0.121 0.000 1.126 99 S HN 0.372 nan 8.310 nan 0.000 0.464 100 D N 0.681 121.121 120.400 0.067 0.000 2.339 100 D HA 0.288 4.929 4.640 0.001 0.000 0.217 100 D C 0.426 176.756 176.300 0.049 0.000 1.050 100 D CA 0.559 54.622 54.000 0.105 0.000 0.856 100 D CB 0.029 40.853 40.800 0.040 0.000 0.922 100 D HN 0.621 nan 8.370 nan 0.000 0.518 101 L N -2.506 118.570 121.223 -0.245 0.000 2.465 101 L HA 0.549 4.890 4.340 0.001 0.000 0.257 101 L C -0.779 175.306 176.870 -1.308 0.000 0.988 101 L CA -1.181 53.281 54.840 -0.630 0.000 0.827 101 L CB 2.227 44.012 42.059 -0.456 0.000 1.397 101 L HN -0.433 nan 8.230 nan 0.000 0.410 102 D N 0.658 120.112 120.400 -1.577 0.000 2.383 102 D HA 0.127 4.768 4.640 0.001 0.000 0.252 102 D C 0.203 176.119 176.300 -0.641 0.000 1.166 102 D CA 0.412 53.603 54.000 -1.348 0.000 0.879 102 D CB 0.738 41.038 40.800 -0.833 0.000 1.164 102 D HN 0.550 nan 8.370 nan 0.000 0.462 103 Y N 2.760 122.895 120.300 -0.275 0.000 2.561 103 Y HA 0.112 4.663 4.550 0.001 0.000 0.291 103 Y C 2.068 177.901 175.900 -0.113 0.000 1.141 103 Y CA 0.743 58.743 58.100 -0.166 0.000 1.303 103 Y CB -0.094 38.262 38.460 -0.173 0.000 1.015 103 Y HN 0.716 nan 8.280 nan 0.000 0.547 104 G N 0.470 109.303 108.800 0.055 0.000 2.596 104 G HA2 -0.440 3.521 3.960 0.001 0.000 0.304 104 G HA3 -0.440 3.521 3.960 0.001 0.000 0.304 104 G C 1.147 176.092 174.900 0.074 0.000 1.189 104 G CA 1.129 46.262 45.100 0.055 0.000 0.986 104 G HN 0.419 nan 8.290 nan 0.000 0.548 105 T N -1.333 113.248 114.554 0.045 0.000 3.086 105 T HA 0.257 4.607 4.350 0.001 0.000 0.250 105 T C 0.838 175.546 174.700 0.013 0.000 1.074 105 T CA 1.001 63.120 62.100 0.032 0.000 0.988 105 T CB -0.092 68.789 68.868 0.022 0.000 0.988 105 T HN 0.713 nan 8.240 nan 0.000 0.530 106 N N 1.038 119.743 118.700 0.008 0.000 2.605 106 N HA 0.186 4.926 4.740 0.001 0.000 0.258 106 N C -1.200 174.216 175.510 -0.157 0.000 1.156 106 N CA -0.567 52.452 53.050 -0.052 0.000 1.008 106 N CB -0.020 38.460 38.487 -0.012 0.000 1.354 106 N HN 0.328 nan 8.380 nan 0.000 0.509 107 F N 3.189 122.940 119.950 -0.331 0.000 2.408 107 F HA 0.321 4.848 4.527 0.001 0.000 0.344 107 F C -0.671 174.825 175.800 -0.507 0.000 1.112 107 F CA -0.491 57.243 58.000 -0.442 0.000 1.096 107 F CB 1.045 39.791 39.000 -0.423 0.000 1.129 107 F HN 0.307 nan 8.300 nan 0.000 0.486 108 Q N 6.607 125.617 119.800 -1.316 0.000 2.320 108 Q HA 0.196 4.536 4.340 0.001 0.000 0.268 108 Q C 0.526 175.695 176.000 -1.386 0.000 1.023 108 Q CA -0.705 54.374 55.803 -1.206 0.000 0.744 108 Q CB 2.108 30.432 28.738 -0.690 0.000 1.246 108 Q HN 0.819 nan 8.270 nan 0.000 0.462 109 K N 1.050 120.483 120.400 -1.611 0.000 2.097 109 K HA -0.233 4.088 4.320 0.001 0.000 0.214 109 K C 1.639 177.860 176.600 -0.633 0.000 1.052 109 K CA 1.685 57.164 56.287 -1.346 0.000 0.932 109 K CB 0.103 32.000 32.500 -1.004 0.000 0.716 109 K HN 0.377 nan 8.250 nan 0.000 0.455 110 R N 0.573 120.797 120.500 -0.460 0.000 2.235 110 R HA -0.003 4.337 4.340 0.001 0.000 0.213 110 R C 1.907 178.107 176.300 -0.166 0.000 1.059 110 R CA 0.634 56.592 56.100 -0.237 0.000 0.997 110 R CB -0.048 30.129 30.300 -0.205 0.000 0.884 110 R HN 0.229 nan 8.270 nan 0.000 0.462 111 L N -0.221 120.876 121.223 -0.209 0.000 2.554 111 L HA 0.083 4.423 4.340 0.001 0.000 0.226 111 L C 0.001 176.731 176.870 -0.235 0.000 1.137 111 L CA 0.110 54.814 54.840 -0.226 0.000 0.863 111 L CB -0.013 41.827 42.059 -0.364 0.000 0.985 111 L HN -0.051 nan 8.230 nan 0.000 0.451 112 F N -0.293 119.519 119.950 -0.230 0.000 2.399 112 F HA 0.299 4.827 4.527 0.001 0.000 0.334 112 F C 0.739 176.602 175.800 0.106 0.000 1.097 112 F CA -0.500 57.463 58.000 -0.061 0.000 1.076 112 F CB 1.424 40.450 39.000 0.043 0.000 1.162 112 F HN -0.318 nan 8.300 nan 0.000 0.495 113 T N 3.071 117.697 114.554 0.120 0.000 2.794 113 T HA 0.217 4.567 4.350 0.001 0.000 0.280 113 T C -0.284 174.433 174.700 0.028 0.000 0.987 113 T CA -0.890 61.236 62.100 0.043 0.000 0.993 113 T CB 1.085 69.831 68.868 -0.204 0.000 0.939 113 T HN 0.407 nan 8.240 nan 0.000 0.449 114 K N 3.037 123.268 120.400 -0.280 0.000 2.350 114 K HA 0.271 4.592 4.320 0.001 0.000 0.279 114 K C 0.529 176.963 176.600 -0.276 0.000 1.027 114 K CA -0.166 55.629 56.287 -0.821 0.000 0.969 114 K CB 0.379 32.448 32.500 -0.719 0.000 0.954 114 K HN 0.535 nan 8.250 nan 0.000 0.474 115 I N 1.516 121.947 120.570 -0.232 0.000 2.512 115 I HA 0.032 4.203 4.170 0.001 0.000 0.247 115 I C 0.330 176.370 176.117 -0.129 0.000 1.094 115 I CA 0.451 61.691 61.300 -0.101 0.000 1.427 115 I CB 0.253 38.211 38.000 -0.071 0.000 1.149 115 I HN 0.684 nan 8.210 nan 0.000 0.438 116 D N -1.409 118.896 120.400 -0.160 0.000 2.728 116 D HA 0.144 4.784 4.640 0.001 0.000 0.249 116 D C -1.084 175.125 176.300 -0.151 0.000 1.225 116 D CA -0.368 53.554 54.000 -0.130 0.000 0.748 116 D CB 1.419 42.161 40.800 -0.097 0.000 1.326 116 D HN -0.213 nan 8.370 nan 0.000 0.426 117 T N 2.045 116.525 114.554 -0.124 0.000 2.834 117 T HA 0.342 4.693 4.350 0.001 0.000 0.298 117 T C 0.283 174.855 174.700 -0.212 0.000 0.966 117 T CA -0.297 61.717 62.100 -0.144 0.000 1.141 117 T CB 0.129 68.949 68.868 -0.080 0.000 0.905 117 T HN 0.162 nan 8.240 nan 0.000 0.535 118 I N 3.079 123.396 120.570 -0.421 0.000 2.315 118 I HA 0.564 4.735 4.170 0.001 0.000 0.291 118 I C 0.390 176.262 176.117 -0.408 0.000 1.006 118 I CA -0.894 60.061 61.300 -0.574 0.000 1.265 118 I CB 0.434 37.685 38.000 -1.247 0.000 1.387 118 I HN 0.659 nan 8.210 nan 0.000 0.475 119 A N 9.345 132.120 122.820 -0.074 0.000 2.371 119 A HA 0.871 5.192 4.320 0.001 0.000 0.311 119 A C -2.660 175.111 177.584 0.312 0.000 1.068 119 A CA -1.351 50.750 52.037 0.107 0.000 0.744 119 A CB 1.655 20.694 19.000 0.065 0.000 1.239 119 A HN 0.481 nan 8.150 nan 0.000 0.435 120 P HA 0.218 nan 4.420 nan 0.000 0.281 120 P C -0.420 176.949 177.300 0.115 0.000 1.252 120 P CA -0.049 63.204 63.100 0.255 0.000 0.778 120 P CB 1.248 33.087 31.700 0.233 0.000 0.895 121 D N 1.193 121.625 120.400 0.053 0.000 2.144 121 D HA -0.088 4.552 4.640 0.001 0.000 0.199 121 D C 0.241 176.552 176.300 0.019 0.000 0.984 121 D CA 1.595 55.614 54.000 0.032 0.000 0.834 121 D CB 0.387 41.194 40.800 0.012 0.000 0.955 121 D HN 0.480 nan 8.370 nan 0.000 0.465 122 E N 0.373 120.569 120.200 -0.006 0.000 2.220 122 E HA 0.262 4.613 4.350 0.001 0.000 0.256 122 E C -0.469 176.130 176.600 -0.002 0.000 0.881 122 E CA -0.586 55.808 56.400 -0.009 0.000 0.766 122 E CB 2.236 31.916 29.700 -0.033 0.000 1.187 122 E HN 0.032 nan 8.360 nan 0.000 0.419 123 I N 1.592 122.178 120.570 0.027 0.000 2.638 123 I HA -0.003 4.168 4.170 0.001 0.000 0.286 123 I C 0.480 176.598 176.117 0.002 0.000 1.088 123 I CA 0.528 61.855 61.300 0.045 0.000 1.397 123 I CB 0.943 38.983 38.000 0.067 0.000 1.414 123 I HN 0.235 nan 8.210 nan 0.000 0.566 124 T N 6.490 121.038 114.554 -0.010 0.000 2.728 124 T HA 0.380 4.731 4.350 0.001 0.000 0.296 124 T C -0.148 174.515 174.700 -0.061 0.000 0.940 124 T CA -0.561 61.468 62.100 -0.118 0.000 1.013 124 T CB 0.424 69.131 68.868 -0.268 0.000 0.912 124 T HN 0.422 nan 8.240 nan 0.000 0.484 125 V N 1.919 121.792 119.914 -0.068 0.000 3.036 125 V HA 0.449 4.570 4.120 0.001 0.000 0.308 125 V C 1.734 177.859 176.094 0.052 0.000 1.070 125 V CA -0.443 61.857 62.300 -0.000 0.000 1.056 125 V CB 1.189 33.007 31.823 -0.008 0.000 1.084 125 V HN 0.772 nan 8.190 nan 0.000 0.471 126 S N 1.586 117.343 115.700 0.096 0.000 2.380 126 S HA -0.218 4.252 4.470 0.001 0.000 0.229 126 S C 1.948 176.649 174.600 0.169 0.000 1.043 126 S CA 2.637 60.927 58.200 0.149 0.000 1.038 126 S CB -0.664 62.556 63.200 0.032 0.000 0.872 126 S HN 1.424 nan 8.310 nan 0.000 0.456 127 S N 0.233 115.970 115.700 0.062 0.000 2.489 127 S HA -0.001 4.469 4.470 0.001 0.000 0.228 127 S C 1.323 175.927 174.600 0.007 0.000 0.995 127 S CA 0.777 58.996 58.200 0.033 0.000 0.934 127 S CB -0.396 62.797 63.200 -0.010 0.000 0.771 127 S HN 0.456 nan 8.310 nan 0.000 0.522 128 D N 1.394 121.759 120.400 -0.059 0.000 2.178 128 D HA -0.020 4.621 4.640 0.001 0.000 0.201 128 D C 1.293 177.492 176.300 -0.170 0.000 0.980 128 D CA 0.908 54.819 54.000 -0.148 0.000 0.842 128 D CB -0.419 40.218 40.800 -0.271 0.000 0.948 128 D HN 0.486 nan 8.370 nan 0.000 0.472 129 F N 1.164 121.113 119.950 -0.002 0.000 2.084 129 F HA -0.069 4.458 4.527 0.001 0.000 0.296 129 F C 2.505 178.304 175.800 -0.003 0.000 1.111 129 F CA 0.961 58.957 58.000 -0.006 0.000 1.224 129 F CB -0.298 38.685 39.000 -0.028 0.000 0.991 129 F HN -0.102 nan 8.300 nan 0.000 0.471 130 E N -0.094 120.213 120.200 0.178 0.000 2.208 130 E HA -0.086 4.265 4.350 0.001 0.000 0.193 130 E C 2.082 178.716 176.600 0.056 0.000 0.988 130 E CA 0.776 57.232 56.400 0.093 0.000 0.828 130 E CB -0.198 29.539 29.700 0.063 0.000 0.763 130 E HN 0.336 nan 8.360 nan 0.000 0.478 131 A N 0.430 123.276 122.820 0.043 0.000 2.206 131 A HA 0.041 4.361 4.320 0.001 0.000 0.211 131 A C 0.721 178.345 177.584 0.067 0.000 1.158 131 A CA 0.209 52.266 52.037 0.034 0.000 0.761 131 A CB -0.148 18.845 19.000 -0.011 0.000 0.801 131 A HN 0.142 nan 8.150 nan 0.000 0.473 132 R N -0.949 119.583 120.500 0.054 0.000 3.422 132 R HA -0.180 4.160 4.340 0.001 0.000 0.267 132 R C 0.046 176.364 176.300 0.030 0.000 1.074 132 R CA 1.015 57.135 56.100 0.035 0.000 0.718 132 R CB -2.624 27.693 30.300 0.029 0.000 1.157 132 R HN 0.723 nan 8.270 nan 0.000 0.440 133 H N -0.657 118.351 119.070 -0.104 0.000 2.528 133 H HA 0.227 4.783 4.556 0.001 0.000 0.256 133 H C -0.377 174.845 175.328 -0.178 0.000 1.204 133 H CA -0.233 55.747 56.048 -0.114 0.000 0.955 133 H CB 0.349 30.052 29.762 -0.098 0.000 1.817 133 H HN -0.052 nan 8.280 nan 0.000 0.579 134 V N 2.021 121.835 119.914 -0.166 0.000 2.655 134 V HA -0.001 4.120 4.120 0.001 0.000 0.300 134 V C 0.449 176.436 176.094 -0.178 0.000 1.044 134 V CA 0.258 62.409 62.300 -0.248 0.000 1.095 134 V CB 0.971 32.668 31.823 -0.209 0.000 0.952 134 V HN 0.363 nan 8.190 nan 0.000 0.485 135 K N 4.377 124.680 120.400 -0.162 0.000 2.281 135 K HA 0.448 4.769 4.320 0.001 0.000 0.272 135 K C -0.784 175.735 176.600 -0.134 0.000 1.048 135 K CA -0.617 55.593 56.287 -0.129 0.000 0.898 135 K CB 1.280 33.724 32.500 -0.093 0.000 1.128 135 K HN 0.430 nan 8.250 nan 0.000 0.460 136 L N 3.999 125.143 121.223 -0.133 0.000 2.281 136 L HA 0.204 4.544 4.340 0.001 0.000 0.285 136 L C -0.600 176.147 176.870 -0.206 0.000 1.074 136 L CA 0.130 54.884 54.840 -0.144 0.000 0.817 136 L CB 0.361 42.367 42.059 -0.088 0.000 1.168 136 L HN 0.533 nan 8.230 nan 0.000 0.434 137 N N 4.039 122.505 118.700 -0.390 0.000 2.443 137 N HA 0.447 5.187 4.740 0.001 0.000 0.295 137 N C -1.253 174.055 175.510 -0.336 0.000 1.076 137 N CA -0.452 52.305 53.050 -0.488 0.000 0.919 137 N CB 2.315 40.209 38.487 -0.988 0.000 1.176 137 N HN 0.324 nan 8.380 nan 0.000 0.487 138 V N 1.788 121.644 119.914 -0.096 0.000 2.448 138 V HA 0.374 4.495 4.120 0.001 0.000 0.295 138 V C -0.216 175.986 176.094 0.181 0.000 1.025 138 V CA -0.585 61.765 62.300 0.083 0.000 0.859 138 V CB 1.804 33.671 31.823 0.073 0.000 0.988 138 V HN 0.527 nan 8.190 nan 0.000 0.431 139 E N 2.944 123.335 120.200 0.317 0.000 2.263 139 E HA 0.444 4.795 4.350 0.001 0.000 0.268 139 E C -1.017 175.732 176.600 0.248 0.000 0.884 139 E CA -0.469 56.105 56.400 0.290 0.000 0.766 139 E CB 3.028 32.955 29.700 0.379 0.000 1.196 139 E HN 0.777 nan 8.360 nan 0.000 0.416 140 E N 2.443 122.759 120.200 0.192 0.000 2.183 140 E HA 0.438 4.789 4.350 0.001 0.000 0.271 140 E C -0.628 176.054 176.600 0.136 0.000 0.919 140 E CA -0.704 55.811 56.400 0.192 0.000 0.781 140 E CB 1.023 30.854 29.700 0.218 0.000 1.140 140 E HN 0.177 nan 8.360 nan 0.000 0.402 141 R N 1.035 121.599 120.500 0.106 0.000 2.867 141 R HA 0.521 4.862 4.340 0.001 0.000 0.268 141 R C -1.013 175.252 176.300 -0.058 0.000 1.014 141 R CA -0.831 55.280 56.100 0.019 0.000 0.946 141 R CB 1.795 32.082 30.300 -0.022 0.000 1.208 141 R HN 0.703 nan 8.270 nan 0.000 0.477 142 S N -0.890 114.702 115.700 -0.181 0.000 2.595 142 S HA 0.817 5.287 4.470 0.001 0.000 0.281 142 S C -0.699 173.654 174.600 -0.412 0.000 1.117 142 S CA -0.702 57.249 58.200 -0.415 0.000 0.873 142 S CB 2.036 64.818 63.200 -0.698 0.000 1.108 142 S HN 0.233 nan 8.310 nan 0.000 0.477 143 V N 0.006 119.605 119.914 -0.526 0.000 2.971 143 V HA 1.005 5.126 4.120 0.001 0.000 0.309 143 V C 0.430 176.220 176.094 -0.508 0.000 1.130 143 V CA 0.114 62.088 62.300 -0.542 0.000 0.964 143 V CB 1.330 32.655 31.823 -0.830 0.000 1.029 143 V HN 1.647 nan 8.190 nan 0.000 0.427 144 G N 2.564 111.132 108.800 -0.387 0.000 2.321 144 G HA2 0.552 4.513 3.960 0.001 0.000 0.298 144 G HA3 0.552 4.513 3.960 0.001 0.000 0.298 144 G C -3.439 171.356 174.900 -0.176 0.000 1.385 144 G CA -0.614 44.315 45.100 -0.286 0.000 0.856 144 G HN 0.663 nan 8.290 nan 0.000 0.584 145 P HA 0.533 nan 4.420 nan 0.000 0.280 145 P C -0.105 177.122 177.300 -0.123 0.000 1.244 145 P CA -0.398 62.621 63.100 -0.137 0.000 0.784 145 P CB 1.084 32.729 31.700 -0.093 0.000 0.913 146 L N 2.204 123.328 121.223 -0.164 0.000 2.417 146 L HA 0.290 4.631 4.340 0.001 0.000 0.268 146 L C 1.512 178.340 176.870 -0.070 0.000 1.158 146 L CA 0.028 54.795 54.840 -0.122 0.000 0.819 146 L CB 0.756 42.691 42.059 -0.206 0.000 1.112 146 L HN 0.592 nan 8.230 nan 0.000 0.458 147 T N -2.817 111.725 114.554 -0.020 0.000 2.993 147 T HA 0.213 4.564 4.350 0.001 0.000 0.260 147 T C 0.770 175.481 174.700 0.018 0.000 0.939 147 T CA -0.558 61.536 62.100 -0.009 0.000 0.886 147 T CB 0.385 69.250 68.868 -0.006 0.000 1.209 147 T HN 0.334 nan 8.240 nan 0.000 0.518 148 R N 1.374 121.903 120.500 0.048 0.000 2.541 148 R HA 0.503 4.844 4.340 0.001 0.000 0.263 148 R C 1.213 177.565 176.300 0.086 0.000 1.112 148 R CA -0.652 55.495 56.100 0.078 0.000 1.170 148 R CB 0.784 31.154 30.300 0.116 0.000 1.167 148 R HN 0.099 nan 8.270 nan 0.000 0.582 149 K N -0.143 120.328 120.400 0.117 0.000 2.097 149 K HA -0.058 4.262 4.320 0.001 0.000 0.206 149 K C 0.807 177.376 176.600 -0.051 0.000 1.049 149 K CA 1.575 57.923 56.287 0.102 0.000 0.933 149 K CB 0.081 32.709 32.500 0.214 0.000 0.717 149 K HN 0.687 nan 8.250 nan 0.000 0.442 150 G N -0.899 107.903 108.800 0.003 0.000 2.788 150 G HA2 0.536 4.497 3.960 0.001 0.000 0.293 150 G HA3 0.536 4.497 3.960 0.001 0.000 0.293 150 G C -1.457 173.503 174.900 0.100 0.000 1.392 150 G CA -0.776 44.090 45.100 -0.390 0.000 0.810 150 G HN 0.205 nan 8.290 nan 0.000 0.508 151 F N -2.307 117.503 119.950 -0.234 0.000 2.713 151 F HA 0.805 5.333 4.527 0.001 0.000 0.311 151 F C -2.237 173.500 175.800 -0.105 0.000 1.141 151 F CA -1.948 56.047 58.000 -0.009 0.000 0.939 151 F CB 1.170 40.196 39.000 0.043 0.000 1.325 151 F HN 0.508 nan 8.300 nan 0.000 0.453 152 Y N 1.223 121.762 120.300 0.399 0.000 2.570 152 Y HA 0.768 5.318 4.550 0.001 0.000 0.345 152 Y C -1.113 175.076 175.900 0.481 0.000 1.014 152 Y CA -1.207 57.089 58.100 0.326 0.000 1.063 152 Y CB 2.022 40.709 38.460 0.379 0.000 1.272 152 Y HN 0.611 nan 8.280 nan 0.000 0.477 153 L N 1.748 123.269 121.223 0.495 0.000 2.342 153 L HA 0.905 5.246 4.340 0.001 0.000 0.271 153 L C -0.644 176.299 176.870 0.122 0.000 1.008 153 L CA -0.711 54.308 54.840 0.297 0.000 0.818 153 L CB 1.844 43.967 42.059 0.108 0.000 1.296 153 L HN 0.783 nan 8.230 nan 0.000 0.427 154 A N 2.316 125.118 122.820 -0.029 0.000 2.515 154 A HA 0.846 5.167 4.320 0.001 0.000 0.298 154 A C -1.773 175.532 177.584 -0.466 0.000 1.059 154 A CA -0.395 51.529 52.037 -0.189 0.000 0.698 154 A CB 1.075 20.041 19.000 -0.057 0.000 1.289 154 A HN 0.374 nan 8.150 nan 0.000 0.404 155 F N 0.892 120.784 119.950 -0.097 0.000 2.460 155 F HA 0.488 5.015 4.527 0.001 0.000 0.341 155 F C 0.422 176.058 175.800 -0.274 0.000 1.130 155 F CA -0.292 57.622 58.000 -0.144 0.000 0.962 155 F CB 2.097 40.870 39.000 -0.378 0.000 1.171 155 F HN 0.648 nan 8.300 nan 0.000 0.436 156 Q N 3.089 122.745 119.800 -0.240 0.000 2.296 156 Q HA 0.200 4.541 4.340 0.001 0.000 0.257 156 Q C -1.277 174.739 176.000 0.026 0.000 0.942 156 Q CA -0.603 54.835 55.803 -0.609 0.000 0.939 156 Q CB 1.239 29.283 28.738 -1.157 0.000 1.198 156 Q HN 0.730 nan 8.270 nan 0.000 0.429 157 D N 3.703 124.158 120.400 0.092 0.000 2.232 157 D HA 0.165 4.806 4.640 0.001 0.000 0.242 157 D C 0.652 176.894 176.300 -0.097 0.000 1.093 157 D CA -0.449 53.540 54.000 -0.019 0.000 0.845 157 D CB 0.784 41.315 40.800 -0.448 0.000 1.124 157 D HN 0.657 nan 8.370 nan 0.000 0.467 158 I N 0.661 121.206 120.570 -0.042 0.000 4.018 158 I HA 0.532 4.702 4.170 0.001 0.000 0.337 158 I C 0.981 177.067 176.117 -0.052 0.000 1.327 158 I CA -0.385 60.896 61.300 -0.032 0.000 1.100 158 I CB 0.408 38.414 38.000 0.012 0.000 1.025 158 I HN 0.526 nan 8.210 nan 0.000 0.396 159 G N 1.452 110.197 108.800 -0.091 0.000 2.263 159 G HA2 0.211 4.172 3.960 0.001 0.000 0.207 159 G HA3 0.211 4.172 3.960 0.001 0.000 0.207 159 G C -0.085 174.751 174.900 -0.107 0.000 1.072 159 G CA -0.252 44.779 45.100 -0.115 0.000 0.800 159 G HN 0.672 nan 8.290 nan 0.000 0.491 160 A N -0.893 121.869 122.820 -0.097 0.000 2.261 160 A HA 0.783 5.103 4.320 0.001 0.000 0.323 160 A C 0.483 178.017 177.584 -0.083 0.000 1.107 160 A CA -0.134 51.881 52.037 -0.037 0.000 0.883 160 A CB 1.492 20.527 19.000 0.058 0.000 1.251 160 A HN 1.341 nan 8.150 nan 0.000 0.502 161 c N 1.967 120.583 118.600 0.027 0.000 2.184 161 c HA 0.618 5.189 4.570 0.001 0.000 0.328 161 c C -0.515 173.628 174.090 0.088 0.000 1.081 161 c CA -0.284 56.082 56.329 0.060 0.000 1.533 161 c CB -2.046 40.621 42.510 0.263 0.000 1.905 161 c HN 0.516 nan 8.230 nan 0.000 0.439 162 V N 4.817 124.720 119.914 -0.018 0.000 2.555 162 V HA 0.798 4.919 4.120 0.001 0.000 0.302 162 V C 0.308 176.430 176.094 0.047 0.000 1.038 162 V CA -0.465 61.854 62.300 0.032 0.000 0.887 162 V CB 1.626 33.379 31.823 -0.117 0.000 0.991 162 V HN 0.869 nan 8.190 nan 0.000 0.434 163 A N 4.528 127.428 122.820 0.134 0.000 2.291 163 A HA 0.775 5.096 4.320 0.001 0.000 0.311 163 A C -0.995 176.679 177.584 0.149 0.000 1.224 163 A CA -0.472 51.647 52.037 0.136 0.000 0.821 163 A CB 0.897 19.974 19.000 0.127 0.000 1.172 163 A HN 0.803 nan 8.150 nan 0.000 0.494 164 L N 4.235 125.510 121.223 0.086 0.000 2.270 164 L HA 0.317 4.657 4.340 0.001 0.000 0.286 164 L C 0.208 177.063 176.870 -0.024 0.000 1.059 164 L CA -0.210 54.605 54.840 -0.042 0.000 0.839 164 L CB 0.560 42.391 42.059 -0.381 0.000 1.221 164 L HN 0.660 nan 8.230 nan 0.000 0.431 165 L N 2.335 123.623 121.223 0.107 0.000 2.477 165 L HA 0.304 4.644 4.340 0.001 0.000 0.220 165 L C 0.649 177.697 176.870 0.297 0.000 1.106 165 L CA 0.612 55.569 54.840 0.195 0.000 0.851 165 L CB -0.683 41.470 42.059 0.157 0.000 0.994 165 L HN 0.712 nan 8.230 nan 0.000 0.462 166 S N -0.839 114.993 115.700 0.219 0.000 2.548 166 S HA 0.610 5.081 4.470 0.001 0.000 0.278 166 S C -1.391 173.349 174.600 0.233 0.000 1.150 166 S CA -0.419 57.970 58.200 0.315 0.000 0.907 166 S CB 1.815 65.167 63.200 0.255 0.000 1.108 166 S HN -0.219 nan 8.310 nan 0.000 0.459 167 V N 4.753 124.862 119.914 0.326 0.000 2.532 167 V HA 0.606 4.726 4.120 0.001 0.000 0.294 167 V C -0.286 176.061 176.094 0.421 0.000 1.036 167 V CA -0.639 61.882 62.300 0.369 0.000 0.876 167 V CB 1.600 33.688 31.823 0.441 0.000 1.012 167 V HN 0.841 nan 8.190 nan 0.000 0.432 168 R N 3.352 124.081 120.500 0.381 0.000 2.513 168 R HA 0.848 5.188 4.340 0.001 0.000 0.301 168 R C -1.837 174.719 176.300 0.427 0.000 0.968 168 R CA -0.407 55.915 56.100 0.370 0.000 0.872 168 R CB 2.167 32.649 30.300 0.302 0.000 1.177 168 R HN 0.521 nan 8.270 nan 0.000 0.444 169 V N 5.945 126.112 119.914 0.421 0.000 2.531 169 V HA 0.524 4.645 4.120 0.001 0.000 0.301 169 V C -1.134 175.234 176.094 0.456 0.000 1.034 169 V CA -0.663 61.874 62.300 0.395 0.000 0.865 169 V CB 1.236 33.280 31.823 0.368 0.000 0.995 169 V HN 0.817 nan 8.190 nan 0.000 0.424 170 Y N 4.007 124.465 120.300 0.264 0.000 2.655 170 Y HA 0.887 5.438 4.550 0.001 0.000 0.336 170 Y C -1.190 174.928 175.900 0.363 0.000 1.154 170 Y CA -1.667 56.573 58.100 0.233 0.000 1.055 170 Y CB 1.662 40.190 38.460 0.114 0.000 1.295 170 Y HN 0.661 nan 8.280 nan 0.000 0.465 171 Y N -1.033 119.432 120.300 0.275 0.000 2.638 171 Y HA 0.718 5.269 4.550 0.001 0.000 0.339 171 Y C -1.649 174.415 175.900 0.273 0.000 1.084 171 Y CA -2.041 56.198 58.100 0.232 0.000 1.068 171 Y CB 1.814 40.345 38.460 0.118 0.000 1.294 171 Y HN 0.557 nan 8.280 nan 0.000 0.480 172 K N 2.648 123.272 120.400 0.373 0.000 2.253 172 K HA 0.318 4.638 4.320 0.001 0.000 0.277 172 K C -1.127 175.581 176.600 0.180 0.000 1.053 172 K CA -0.802 55.592 56.287 0.178 0.000 0.892 172 K CB 1.595 34.194 32.500 0.165 0.000 1.102 172 K HN 0.608 nan 8.250 nan 0.000 0.469 173 K N 3.335 123.752 120.400 0.029 0.000 2.323 173 K HA 0.270 4.591 4.320 0.001 0.000 0.259 173 K C -0.681 175.946 176.600 0.045 0.000 0.947 173 K CA -0.377 55.960 56.287 0.083 0.000 0.819 173 K CB 0.879 33.401 32.500 0.037 0.000 1.109 173 K HN 0.844 nan 8.250 nan 0.000 0.429 174 C N 0.000 119.337 119.300 0.061 0.000 2.653 174 C HA 0.000 4.461 4.460 0.001 0.000 0.325 174 C CA 0.000 59.040 59.018 0.037 0.000 1.963 174 C CB 0.000 27.755 27.740 0.025 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568