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 2gec_1_A DATA FIRST_RESID 23 DATA SEQUENCE RPPKVGSSGN ASWFQAIKAK KLNSPQPKFE GSGVPDNENL KTSQQHGYWR DATA SEQUENCE RQARFKPGKG RRKPVPDAWY FYYTGTGPAA DLNWGDSQDG IVWVAAKGAD DATA SEQUENCE VKSRSNQGTR DPDKFDQYPL RFSDGGPDGN FRWDFIPL 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.296 176.300 -0.007 0.000 0.893 23 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 23 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 24 P HA 0.331 nan 4.420 nan 0.000 0.274 24 P C -2.474 174.821 177.300 -0.009 0.000 1.231 24 P CA -0.955 62.141 63.100 -0.008 0.000 0.790 24 P CB 0.272 31.968 31.700 -0.007 0.000 0.951 25 P HA 0.171 nan 4.420 nan 0.000 0.271 25 P C -0.629 176.664 177.300 -0.012 0.000 1.218 25 P CA -0.161 62.932 63.100 -0.012 0.000 0.780 25 P CB 0.937 32.629 31.700 -0.013 0.000 0.901 26 K N 1.581 121.973 120.400 -0.013 0.000 2.266 26 K HA 0.353 4.702 4.320 0.048 0.000 0.274 26 K C -0.744 175.846 176.600 -0.017 0.000 1.090 26 K CA -0.662 55.617 56.287 -0.013 0.000 0.925 26 K CB 0.928 33.420 32.500 -0.013 0.000 1.225 26 K HN 0.221 nan 8.250 nan 0.000 0.458 27 V N 2.450 122.354 119.914 -0.017 0.000 2.294 27 V HA 0.203 4.352 4.120 0.048 0.000 0.272 27 V C 0.971 177.053 176.094 -0.020 0.000 1.027 27 V CA -0.406 61.881 62.300 -0.020 0.000 0.823 27 V CB 1.219 33.030 31.823 -0.020 0.000 1.030 27 V HN 0.997 nan 8.190 nan 0.000 0.457 28 G N 2.599 111.385 108.800 -0.023 0.000 3.044 28 G HA2 0.048 4.037 3.960 0.048 0.000 0.223 28 G HA3 0.048 4.037 3.960 0.048 0.000 0.223 28 G C 0.661 175.547 174.900 -0.023 0.000 1.123 28 G CA 0.284 45.371 45.100 -0.020 0.000 0.765 28 G HN 0.593 nan 8.290 nan 0.000 0.546 29 S N -0.076 115.603 115.700 -0.033 0.000 2.562 29 S HA 0.405 4.903 4.470 0.048 0.000 0.275 29 S C 1.383 175.963 174.600 -0.032 0.000 1.281 29 S CA -0.335 57.841 58.200 -0.041 0.000 1.045 29 S CB 1.448 64.610 63.200 -0.065 0.000 0.962 29 S HN 0.045 nan 8.310 nan 0.000 0.503 30 S N 2.923 118.608 115.700 -0.024 0.000 2.561 30 S HA 0.348 4.847 4.470 0.048 0.000 0.225 30 S C 0.687 175.267 174.600 -0.033 0.000 0.977 30 S CA 0.460 58.650 58.200 -0.017 0.000 0.926 30 S CB -0.219 62.981 63.200 0.000 0.000 0.769 30 S HN 1.149 nan 8.310 nan 0.000 0.533 31 G N 0.722 109.492 108.800 -0.050 0.000 2.308 31 G HA2 0.168 4.156 3.960 0.048 0.000 0.288 31 G HA3 0.168 4.156 3.960 0.048 0.000 0.288 31 G C -0.740 174.114 174.900 -0.078 0.000 1.722 31 G CA -0.970 44.089 45.100 -0.069 0.000 0.924 31 G HN 0.192 nan 8.290 nan 0.000 0.732 32 N N -0.297 118.355 118.700 -0.081 0.000 2.200 32 N HA 0.401 5.169 4.740 0.048 0.000 0.224 32 N C 0.614 176.140 175.510 0.025 0.000 1.179 32 N CA 0.083 53.086 53.050 -0.079 0.000 0.877 32 N CB 1.432 39.843 38.487 -0.128 0.000 1.072 32 N HN 0.771 nan 8.380 nan 0.000 0.519 33 A N 1.016 123.811 122.820 -0.041 0.000 2.269 33 A HA 0.352 4.700 4.320 0.048 0.000 0.302 33 A C 0.470 177.969 177.584 -0.142 0.000 1.266 33 A CA -0.233 51.742 52.037 -0.103 0.000 0.894 33 A CB 0.571 19.479 19.000 -0.153 0.000 1.147 33 A HN 0.137 nan 8.150 nan 0.000 0.537 34 S N 1.792 117.382 115.700 -0.184 0.000 2.563 34 S HA 0.033 4.532 4.470 0.048 0.000 0.284 34 S C 0.816 175.275 174.600 -0.234 0.000 1.331 34 S CA 0.007 57.986 58.200 -0.367 0.000 1.047 34 S CB 0.023 63.014 63.200 -0.348 0.000 0.859 34 S HN 0.673 nan 8.310 nan 0.000 0.514 35 W N 2.877 124.009 121.300 -0.281 0.000 2.465 35 W HA 0.125 4.811 4.660 0.044 0.000 0.268 35 W C 0.120 176.355 176.519 -0.473 0.000 1.242 35 W CA -0.232 56.839 57.345 -0.456 0.000 1.248 35 W CB 0.014 28.945 29.460 -0.883 0.000 1.118 35 W HN 0.487 nan 8.180 nan 0.000 0.587 36 F N 0.547 120.640 119.950 0.237 0.000 2.507 36 F HA 0.231 4.784 4.527 0.043 0.000 0.327 36 F C 0.769 176.675 175.800 0.177 0.000 1.068 36 F CA -1.701 56.406 58.000 0.178 0.000 0.965 36 F CB 0.332 39.346 39.000 0.023 0.000 1.192 36 F HN -0.238 nan 8.300 nan 0.000 0.476 37 Q N 1.571 121.586 119.800 0.359 0.000 2.469 37 Q HA 0.415 4.784 4.340 0.048 0.000 0.279 37 Q C -0.332 175.795 176.000 0.211 0.000 1.097 37 Q CA -0.437 55.531 55.803 0.276 0.000 0.951 37 Q CB 0.453 29.342 28.738 0.251 0.000 1.297 37 Q HN 0.750 nan 8.270 nan 0.000 0.465 38 A N 2.666 125.510 122.820 0.039 0.000 2.313 38 A HA 0.496 4.844 4.320 0.048 0.000 0.261 38 A C 0.292 177.914 177.584 0.064 0.000 1.090 38 A CA -0.768 51.139 52.037 -0.216 0.000 0.807 38 A CB 0.099 18.693 19.000 -0.677 0.000 1.055 38 A HN 0.777 nan 8.150 nan 0.000 0.492 39 I N -1.890 118.742 120.570 0.105 0.000 2.498 39 I HA 0.640 4.839 4.170 0.048 0.000 0.301 39 I C -0.505 175.782 176.117 0.284 0.000 0.984 39 I CA -0.750 60.644 61.300 0.157 0.000 1.204 39 I CB 1.550 39.484 38.000 -0.109 0.000 1.362 39 I HN 0.478 nan 8.210 nan 0.000 0.471 40 K N 4.514 125.129 120.400 0.359 0.000 2.292 40 K HA 0.675 5.024 4.320 0.048 0.000 0.257 40 K C -0.386 176.344 176.600 0.215 0.000 0.940 40 K CA -0.741 55.720 56.287 0.289 0.000 0.811 40 K CB 2.192 34.795 32.500 0.172 0.000 1.120 40 K HN 0.836 nan 8.250 nan 0.000 0.428 41 A N 2.261 125.138 122.820 0.096 0.000 2.448 41 A HA 0.061 4.409 4.320 0.048 0.000 0.239 41 A C 0.485 177.914 177.584 -0.258 0.000 1.080 41 A CA 0.208 51.995 52.037 -0.417 0.000 0.779 41 A CB 0.271 19.149 19.000 -0.202 0.000 1.026 41 A HN 0.857 nan 8.150 nan 0.000 0.499 42 K N -0.236 119.960 120.400 -0.340 0.000 2.356 42 K HA 0.090 4.439 4.320 0.048 0.000 0.195 42 K C -0.116 176.404 176.600 -0.133 0.000 1.037 42 K CA 0.647 56.822 56.287 -0.186 0.000 1.014 42 K CB 0.158 32.547 32.500 -0.184 0.000 0.815 42 K HN 0.442 nan 8.250 nan 0.000 0.507 43 K N 0.383 120.696 120.400 -0.145 0.000 2.482 43 K HA 0.272 4.621 4.320 0.048 0.000 0.257 43 K C 0.752 177.309 176.600 -0.073 0.000 0.969 43 K CA -0.475 55.755 56.287 -0.095 0.000 0.842 43 K CB 1.522 33.967 32.500 -0.092 0.000 1.359 43 K HN -0.141 nan 8.250 nan 0.000 0.441 44 L N 0.501 121.694 121.223 -0.051 0.000 2.201 44 L HA -0.089 4.279 4.340 0.048 0.000 0.212 44 L C 0.780 177.637 176.870 -0.022 0.000 1.105 44 L CA 1.126 55.943 54.840 -0.040 0.000 0.775 44 L CB -0.082 41.958 42.059 -0.033 0.000 0.913 44 L HN 0.411 nan 8.230 nan 0.000 0.440 45 N N -0.524 118.162 118.700 -0.023 0.000 2.401 45 N HA 0.123 4.891 4.740 0.048 0.000 0.264 45 N C -0.170 175.332 175.510 -0.013 0.000 1.238 45 N CA -0.011 53.035 53.050 -0.006 0.000 0.889 45 N CB 0.816 39.301 38.487 -0.004 0.000 1.196 45 N HN 0.043 nan 8.380 nan 0.000 0.511 46 S N 2.287 117.965 115.700 -0.037 0.000 2.568 46 S HA 0.173 4.671 4.470 0.048 0.000 0.282 46 S C -1.758 172.857 174.600 0.025 0.000 1.338 46 S CA -0.499 57.656 58.200 -0.074 0.000 1.045 46 S CB 0.480 63.539 63.200 -0.235 0.000 0.873 46 S HN 0.221 nan 8.310 nan 0.000 0.516 47 P HA 0.122 nan 4.420 nan 0.000 0.274 47 P C -0.398 176.979 177.300 0.128 0.000 1.260 47 P CA -0.574 62.563 63.100 0.062 0.000 0.793 47 P CB 0.268 31.975 31.700 0.011 0.000 1.048 48 Q N 0.848 120.671 119.800 0.037 0.000 2.354 48 Q HA 0.327 4.696 4.340 0.048 0.000 0.244 48 Q C -2.216 173.477 176.000 -0.512 0.000 0.969 48 Q CA -1.859 53.806 55.803 -0.229 0.000 0.885 48 Q CB -0.510 28.131 28.738 -0.162 0.000 1.241 48 Q HN 0.278 nan 8.270 nan 0.000 0.461 49 P HA 0.029 nan 4.420 nan 0.000 0.268 49 P C -1.116 175.545 177.300 -1.066 0.000 1.205 49 P CA 0.269 62.442 63.100 -1.544 0.000 0.771 49 P CB 0.739 31.052 31.700 -2.312 0.000 0.858 50 K N 1.881 121.688 120.400 -0.990 0.000 2.395 50 K HA 0.639 4.987 4.320 0.048 0.000 0.247 50 K C -0.813 175.210 176.600 -0.961 0.000 0.973 50 K CA -0.613 55.273 56.287 -0.668 0.000 0.828 50 K CB 1.527 33.839 32.500 -0.314 0.000 1.272 50 K HN 0.327 nan 8.250 nan 0.000 0.439 51 F N 0.336 120.125 119.950 -0.268 0.000 2.565 51 F HA 0.200 4.754 4.527 0.045 0.000 0.313 51 F C 1.558 177.262 175.800 -0.161 0.000 1.091 51 F CA -0.778 57.051 58.000 -0.285 0.000 0.915 51 F CB 1.836 40.656 39.000 -0.301 0.000 1.208 51 F HN 0.692 nan 8.300 nan 0.000 0.453 52 E N 1.586 121.797 120.200 0.020 0.000 2.051 52 E HA -0.010 4.369 4.350 0.048 0.000 0.192 52 E C 1.251 177.885 176.600 0.057 0.000 0.991 52 E CA 1.409 57.823 56.400 0.024 0.000 0.799 52 E CB 0.009 29.716 29.700 0.012 0.000 0.748 52 E HN 0.873 nan 8.360 nan 0.000 0.449 53 G N -0.168 108.675 108.800 0.071 0.000 3.227 53 G HA2 0.026 4.015 3.960 0.048 0.000 0.171 53 G HA3 0.026 4.015 3.960 0.048 0.000 0.171 53 G C 1.067 176.010 174.900 0.071 0.000 1.463 53 G CA 0.445 45.586 45.100 0.068 0.000 1.016 53 G HN 0.312 nan 8.290 nan 0.000 0.594 54 S N -1.237 114.491 115.700 0.045 0.000 2.406 54 S HA 0.234 4.733 4.470 0.048 0.000 0.228 54 S C 2.016 176.560 174.600 -0.094 0.000 1.020 54 S CA 1.504 59.723 58.200 0.031 0.000 0.965 54 S CB -0.320 62.903 63.200 0.039 0.000 0.798 54 S HN 2.288 nan 8.310 nan 0.000 0.488 55 G N 0.175 108.813 108.800 -0.270 0.000 2.176 55 G HA2 -0.228 3.761 3.960 0.048 0.000 0.253 55 G HA3 -0.228 3.761 3.960 0.048 0.000 0.253 55 G C 0.048 174.752 174.900 -0.328 0.000 0.979 55 G CA 0.089 44.607 45.100 -0.969 0.000 0.641 55 G HN 0.765 nan 8.290 nan 0.000 0.530 56 V N 2.323 122.137 119.914 -0.168 0.000 2.461 56 V HA 0.407 4.556 4.120 0.048 0.000 0.275 56 V C -1.292 174.507 176.094 -0.492 0.000 1.047 56 V CA -1.347 60.735 62.300 -0.363 0.000 0.955 56 V CB 1.334 33.063 31.823 -0.156 0.000 0.988 56 V HN 0.119 nan 8.190 nan 0.000 0.471 57 P HA 0.092 nan 4.420 nan 0.000 0.269 57 P C -0.606 176.268 177.300 -0.710 0.000 1.215 57 P CA -0.330 62.073 63.100 -1.161 0.000 0.780 57 P CB 0.355 30.910 31.700 -1.908 0.000 0.898 58 D N 1.867 121.935 120.400 -0.553 0.000 2.493 58 D HA 0.114 4.783 4.640 0.048 0.000 0.240 58 D C 0.290 176.472 176.300 -0.196 0.000 1.142 58 D CA 1.317 55.153 54.000 -0.274 0.000 0.872 58 D CB -0.432 40.257 40.800 -0.185 0.000 1.173 58 D HN 0.231 nan 8.370 nan 0.000 0.467 59 N N 1.614 120.248 118.700 -0.110 0.000 2.976 59 N HA -0.016 4.753 4.740 0.048 0.000 0.249 59 N C -0.241 175.217 175.510 -0.087 0.000 1.258 59 N CA -0.302 52.711 53.050 -0.062 0.000 0.864 59 N CB 0.753 39.261 38.487 0.036 0.000 1.551 59 N HN 0.230 nan 8.380 nan 0.000 0.607 60 E N 1.124 121.271 120.200 -0.089 0.000 2.478 60 E HA -0.074 4.304 4.350 0.048 0.000 0.198 60 E C 0.649 177.185 176.600 -0.105 0.000 1.046 60 E CA 0.285 56.637 56.400 -0.081 0.000 0.870 60 E CB 0.214 29.876 29.700 -0.062 0.000 0.818 60 E HN 0.519 nan 8.360 nan 0.000 0.527 61 N N 0.291 118.899 118.700 -0.153 0.000 2.512 61 N HA -0.047 4.722 4.740 0.048 0.000 0.183 61 N C -0.062 175.341 175.510 -0.178 0.000 1.073 61 N CA 0.486 53.426 53.050 -0.183 0.000 0.911 61 N CB 0.264 38.586 38.487 -0.275 0.000 0.964 61 N HN 0.003 nan 8.380 nan 0.000 0.447 62 L N 0.275 121.399 121.223 -0.164 0.000 2.330 62 L HA 0.407 4.776 4.340 0.048 0.000 0.271 62 L C 0.346 177.159 176.870 -0.096 0.000 1.013 62 L CA -1.079 53.667 54.840 -0.157 0.000 0.816 62 L CB 1.829 43.764 42.059 -0.208 0.000 1.287 62 L HN -0.064 nan 8.230 nan 0.000 0.435 63 K N -0.037 120.317 120.400 -0.078 0.000 2.138 63 K HA 0.187 4.536 4.320 0.048 0.000 0.251 63 K C 0.824 177.409 176.600 -0.025 0.000 1.015 63 K CA -0.367 55.893 56.287 -0.046 0.000 0.917 63 K CB 1.075 33.553 32.500 -0.037 0.000 1.021 63 K HN 0.563 nan 8.250 nan 0.000 0.485 64 T N 0.388 114.934 114.554 -0.013 0.000 2.720 64 T HA -0.150 4.228 4.350 0.048 0.000 0.268 64 T C 1.855 176.571 174.700 0.026 0.000 1.037 64 T CA 1.568 63.670 62.100 0.003 0.000 1.144 64 T CB -0.098 68.769 68.868 -0.002 0.000 0.864 64 T HN 0.489 nan 8.240 nan 0.000 0.444 65 S N 1.338 117.051 115.700 0.022 0.000 2.400 65 S HA -0.133 4.366 4.470 0.048 0.000 0.232 65 S C 1.948 176.625 174.600 0.129 0.000 1.025 65 S CA 1.086 59.313 58.200 0.045 0.000 0.993 65 S CB -0.273 62.941 63.200 0.023 0.000 0.808 65 S HN 0.600 nan 8.310 nan 0.000 0.478 66 Q N 0.115 119.965 119.800 0.083 0.000 2.360 66 Q HA 0.159 4.528 4.340 0.048 0.000 0.202 66 Q C -0.039 175.942 176.000 -0.031 0.000 0.915 66 Q CA 0.117 55.941 55.803 0.035 0.000 0.943 66 Q CB 0.285 28.983 28.738 -0.066 0.000 1.064 66 Q HN 0.357 nan 8.270 nan 0.000 0.511 67 Q N 1.716 121.582 119.800 0.109 0.000 2.678 67 Q HA 0.095 4.464 4.340 0.048 0.000 0.222 67 Q C -0.988 175.179 176.000 0.278 0.000 1.281 67 Q CA 0.235 56.128 55.803 0.150 0.000 0.994 67 Q CB -0.124 28.670 28.738 0.092 0.000 1.452 67 Q HN 0.438 nan 8.270 nan 0.000 0.570 68 H N -2.163 117.120 119.070 0.356 0.000 3.068 68 H HA 0.789 5.374 4.556 0.048 0.000 0.342 68 H C -0.387 175.293 175.328 0.586 0.000 1.284 68 H CA -0.652 55.657 56.048 0.436 0.000 1.181 68 H CB 1.236 31.140 29.762 0.236 0.000 1.898 68 H HN 0.386 nan 8.280 nan 0.000 0.540 69 G N -0.106 109.167 108.800 0.789 0.000 2.364 69 G HA2 0.402 4.390 3.960 0.048 0.000 0.286 69 G HA3 0.402 4.390 3.960 0.048 0.000 0.286 69 G C -2.077 173.008 174.900 0.307 0.000 1.241 69 G CA -0.479 44.858 45.100 0.395 0.000 0.887 69 G HN 1.030 nan 8.290 nan 0.000 0.484 70 Y N -2.367 117.672 120.300 -0.435 0.000 2.562 70 Y HA 0.793 5.372 4.550 0.049 0.000 0.345 70 Y C -1.662 173.966 175.900 -0.454 0.000 1.045 70 Y CA -2.371 55.416 58.100 -0.523 0.000 1.028 70 Y CB 1.170 38.920 38.460 -1.182 0.000 1.297 70 Y HN 0.592 nan 8.280 nan 0.000 0.463 71 W N 2.869 124.225 121.300 0.095 0.000 2.469 71 W HA 0.723 5.409 4.660 0.043 0.000 0.320 71 W C -0.086 176.727 176.519 0.490 0.000 1.086 71 W CA -0.579 56.937 57.345 0.285 0.000 1.211 71 W CB 1.691 31.355 29.460 0.339 0.000 1.298 71 W HN 0.584 nan 8.180 nan 0.000 0.525 72 R N 3.398 124.314 120.500 0.694 0.000 2.513 72 R HA 0.411 4.779 4.340 0.048 0.000 0.301 72 R C -0.186 176.154 176.300 0.067 0.000 0.968 72 R CA -1.000 55.340 56.100 0.399 0.000 0.872 72 R CB 1.276 31.813 30.300 0.394 0.000 1.177 72 R HN 0.624 nan 8.270 nan 0.000 0.444 73 R N 2.698 122.806 120.500 -0.654 0.000 2.590 73 R HA 0.032 4.401 4.340 0.048 0.000 0.274 73 R C -0.922 175.146 176.300 -0.386 0.000 1.061 73 R CA 0.318 55.741 56.100 -1.128 0.000 1.081 73 R CB 0.879 30.328 30.300 -1.419 0.000 0.984 73 R HN 0.626 nan 8.270 nan 0.000 0.448 74 Q N 2.797 122.444 119.800 -0.254 0.000 2.304 74 Q HA 0.370 4.738 4.340 0.048 0.000 0.270 74 Q C -1.460 174.494 176.000 -0.075 0.000 1.035 74 Q CA -0.687 55.087 55.803 -0.050 0.000 0.781 74 Q CB 2.044 30.878 28.738 0.161 0.000 1.261 74 Q HN 0.817 nan 8.270 nan 0.000 0.444 75 A N 4.146 126.925 122.820 -0.068 0.000 2.462 75 A HA 0.409 4.757 4.320 0.048 0.000 0.243 75 A C -0.390 177.111 177.584 -0.139 0.000 1.076 75 A CA 0.162 52.120 52.037 -0.130 0.000 0.773 75 A CB 0.380 19.336 19.000 -0.072 0.000 1.010 75 A HN 0.803 nan 8.150 nan 0.000 0.493 76 R N 0.261 120.550 120.500 -0.351 0.000 2.807 76 R HA 0.749 5.118 4.340 0.048 0.000 0.276 76 R C -1.634 174.270 176.300 -0.661 0.000 0.979 76 R CA -0.406 55.546 56.100 -0.246 0.000 0.928 76 R CB 1.747 31.998 30.300 -0.082 0.000 1.191 76 R HN 0.661 nan 8.270 nan 0.000 0.471 77 F N 0.187 120.158 119.950 0.035 0.000 2.664 77 F HA 0.452 5.007 4.527 0.047 0.000 0.317 77 F C -0.384 175.434 175.800 0.029 0.000 1.108 77 F CA -0.976 57.040 58.000 0.027 0.000 0.957 77 F CB 1.829 40.841 39.000 0.021 0.000 1.365 77 F HN 0.337 nan 8.300 nan 0.000 0.475 78 K N 0.785 121.330 120.400 0.242 0.000 2.443 78 K HA 0.724 5.073 4.320 0.048 0.000 0.251 78 K C -3.211 173.460 176.600 0.119 0.000 0.972 78 K CA -1.924 54.447 56.287 0.140 0.000 0.833 78 K CB 2.422 34.975 32.500 0.088 0.000 1.317 78 K HN 0.140 nan 8.250 nan 0.000 0.441 79 P HA 0.019 nan 4.420 nan 0.000 0.312 79 P C 0.513 177.842 177.300 0.048 0.000 1.307 79 P CA -0.102 63.029 63.100 0.052 0.000 0.738 79 P CB -0.093 31.631 31.700 0.040 0.000 1.422 80 G N 0.291 109.113 108.800 0.036 0.000 2.529 80 G HA2 -0.127 3.862 3.960 0.048 0.000 0.167 80 G HA3 -0.127 3.862 3.960 0.048 0.000 0.167 80 G C 0.545 175.464 174.900 0.032 0.000 1.615 80 G CA 0.842 45.959 45.100 0.028 0.000 0.885 80 G HN 0.500 nan 8.290 nan 0.000 0.394 81 K N -0.905 119.511 120.400 0.026 0.000 2.554 81 K HA 0.449 4.798 4.320 0.048 0.000 0.211 81 K C 0.025 176.634 176.600 0.015 0.000 1.226 81 K CA 0.486 56.786 56.287 0.021 0.000 1.025 81 K CB 1.689 34.203 32.500 0.023 0.000 1.021 81 K HN 0.955 nan 8.250 nan 0.000 0.600 82 G N 2.040 110.848 108.800 0.013 0.000 3.055 82 G HA2 -0.040 3.949 3.960 0.048 0.000 0.685 82 G HA3 -0.040 3.949 3.960 0.048 0.000 0.685 82 G C -1.437 173.468 174.900 0.008 0.000 1.212 82 G CA -1.439 43.669 45.100 0.015 0.000 0.822 82 G HN 0.089 nan 8.290 nan 0.000 0.610 83 R N -0.395 120.104 120.500 -0.002 0.000 1.901 83 R HA -0.178 4.191 4.340 0.048 0.000 0.318 83 R C 1.419 177.721 176.300 0.003 0.000 1.210 83 R CA 1.217 57.312 56.100 -0.009 0.000 1.206 83 R CB -0.846 29.452 30.300 -0.003 0.000 3.325 83 R HN 1.294 nan 8.270 nan 0.000 0.492 84 R N 0.835 121.325 120.500 -0.017 0.000 2.756 84 R HA 0.314 4.683 4.340 0.048 0.000 0.264 84 R C 0.045 176.407 176.300 0.103 0.000 1.026 84 R CA -0.193 55.921 56.100 0.023 0.000 1.121 84 R CB 0.581 30.840 30.300 -0.069 0.000 0.999 84 R HN 0.326 nan 8.270 nan 0.000 0.449 85 K N 2.547 123.059 120.400 0.186 0.000 2.259 85 K HA 0.456 4.804 4.320 0.048 0.000 0.252 85 K C -2.580 174.193 176.600 0.288 0.000 0.936 85 K CA -2.812 53.596 56.287 0.202 0.000 0.810 85 K CB 1.583 34.148 32.500 0.109 0.000 1.143 85 K HN 0.440 nan 8.250 nan 0.000 0.427 86 P HA 0.066 nan 4.420 nan 0.000 0.271 86 P C -0.561 176.678 177.300 -0.102 0.000 1.218 86 P CA -0.429 62.623 63.100 -0.079 0.000 0.780 86 P CB 0.796 32.444 31.700 -0.086 0.000 0.901 87 V N -0.953 118.843 119.914 -0.198 0.000 3.155 87 V HA 0.709 4.858 4.120 0.048 0.000 0.313 87 V C -2.816 173.201 176.094 -0.128 0.000 1.162 87 V CA -3.198 59.038 62.300 -0.107 0.000 1.048 87 V CB 0.913 32.707 31.823 -0.049 0.000 1.092 87 V HN 0.230 nan 8.190 nan 0.000 0.447 88 P HA 0.207 nan 4.420 nan 0.000 0.269 88 P C -0.900 176.381 177.300 -0.032 0.000 1.215 88 P CA 0.145 63.213 63.100 -0.053 0.000 0.780 88 P CB 0.144 31.818 31.700 -0.045 0.000 0.898 89 D N 0.166 120.571 120.400 0.008 0.000 2.400 89 D HA 0.265 4.933 4.640 0.048 0.000 0.238 89 D C 0.278 176.658 176.300 0.133 0.000 1.157 89 D CA 0.447 54.462 54.000 0.025 0.000 0.889 89 D CB 0.378 41.205 40.800 0.046 0.000 1.199 89 D HN 0.285 nan 8.370 nan 0.000 0.436 90 A N 1.306 124.173 122.820 0.080 0.000 2.311 90 A HA 0.654 5.003 4.320 0.048 0.000 0.334 90 A C -1.354 176.287 177.584 0.095 0.000 1.139 90 A CA -0.699 51.422 52.037 0.139 0.000 0.830 90 A CB 0.763 19.803 19.000 0.066 0.000 1.234 90 A HN 0.519 nan 8.150 nan 0.000 0.483 91 W N -0.324 121.007 121.300 0.052 0.000 2.785 91 W HA 0.636 5.322 4.660 0.043 0.000 0.333 91 W C -1.341 175.295 176.519 0.195 0.000 1.062 91 W CA -0.045 57.422 57.345 0.203 0.000 1.233 91 W CB 1.314 30.888 29.460 0.190 0.000 1.413 91 W HN 0.577 nan 8.180 nan 0.000 0.489 92 Y N 2.158 122.786 120.300 0.547 0.000 2.429 92 Y HA 0.480 5.057 4.550 0.045 0.000 0.342 92 Y C -0.417 175.372 175.900 -0.184 0.000 1.004 92 Y CA -1.361 56.872 58.100 0.223 0.000 1.075 92 Y CB 1.565 40.052 38.460 0.044 0.000 1.214 92 Y HN 0.279 nan 8.280 nan 0.000 0.455 93 F N 3.353 122.838 119.950 -0.775 0.000 2.394 93 F HA 0.571 5.125 4.527 0.046 0.000 0.340 93 F C -1.569 173.504 175.800 -1.210 0.000 1.105 93 F CA -0.957 56.226 58.000 -1.362 0.000 1.124 93 F CB 0.403 38.297 39.000 -1.843 0.000 1.145 93 F HN 0.360 nan 8.300 nan 0.000 0.505 94 Y N 4.369 123.472 120.300 -1.995 0.000 2.457 94 Y HA 0.372 4.952 4.550 0.049 0.000 0.343 94 Y C -0.995 173.862 175.900 -1.737 0.000 0.994 94 Y CA -1.086 56.104 58.100 -1.516 0.000 1.031 94 Y CB 0.995 38.720 38.460 -1.226 0.000 1.246 94 Y HN 0.447 nan 8.280 nan 0.000 0.449 95 Y N 0.752 120.730 120.300 -0.537 0.000 2.550 95 Y HA 0.081 4.659 4.550 0.048 0.000 0.343 95 Y C 1.124 177.024 175.900 -0.001 0.000 1.245 95 Y CA -0.028 57.948 58.100 -0.207 0.000 1.462 95 Y CB 0.332 38.793 38.460 0.002 0.000 1.340 95 Y HN 0.515 nan 8.280 nan 0.000 0.604 96 T N 2.115 116.884 114.554 0.359 0.000 2.933 96 T HA 0.273 4.651 4.350 0.048 0.000 0.306 96 T C 1.137 176.074 174.700 0.395 0.000 1.045 96 T CA 1.153 63.596 62.100 0.571 0.000 1.143 96 T CB -0.077 69.270 68.868 0.798 0.000 1.003 96 T HN 1.066 nan 8.240 nan 0.000 0.540 97 G N 2.211 111.240 108.800 0.382 0.000 2.159 97 G HA2 -0.234 3.754 3.960 0.048 0.000 0.256 97 G HA3 -0.234 3.754 3.960 0.048 0.000 0.256 97 G C 0.300 175.313 174.900 0.188 0.000 0.977 97 G CA 0.408 45.654 45.100 0.243 0.000 0.652 97 G HN 1.254 nan 8.290 nan 0.000 0.531 98 T N -2.780 111.903 114.554 0.215 0.000 2.907 98 T HA 0.930 5.309 4.350 0.048 0.000 0.290 98 T C 0.941 175.681 174.700 0.066 0.000 1.066 98 T CA 0.607 62.789 62.100 0.136 0.000 1.012 98 T CB 2.281 71.255 68.868 0.177 0.000 1.184 98 T HN 2.289 nan 8.240 nan 0.000 0.522 99 G N 1.680 110.428 108.800 -0.086 0.000 2.693 99 G HA2 -0.100 3.888 3.960 0.048 0.000 0.226 99 G HA3 -0.100 3.888 3.960 0.048 0.000 0.226 99 G C -2.196 172.511 174.900 -0.321 0.000 1.354 99 G CA -0.214 44.603 45.100 -0.471 0.000 0.873 99 G HN 0.728 nan 8.290 nan 0.000 0.562 100 P HA 0.148 nan 4.420 nan 0.000 0.218 100 P C 1.399 178.595 177.300 -0.173 0.000 1.149 100 P CA 2.625 65.581 63.100 -0.241 0.000 0.817 100 P CB 0.082 31.639 31.700 -0.238 0.000 0.785 101 A N -0.950 121.752 122.820 -0.198 0.000 2.684 101 A HA 0.540 4.889 4.320 0.048 0.000 0.288 101 A C 1.755 179.255 177.584 -0.140 0.000 1.337 101 A CA 0.321 52.188 52.037 -0.284 0.000 0.946 101 A CB -0.938 17.634 19.000 -0.714 0.000 1.093 101 A HN 0.087 nan 8.150 nan 0.000 0.543 102 A N 0.179 122.991 122.820 -0.013 0.000 1.986 102 A HA -0.179 4.170 4.320 0.048 0.000 0.220 102 A C 1.498 179.129 177.584 0.078 0.000 1.171 102 A CA 1.886 53.970 52.037 0.079 0.000 0.640 102 A CB -0.248 18.781 19.000 0.048 0.000 0.811 102 A HN 0.455 nan 8.150 nan 0.000 0.451 103 D N -0.454 119.965 120.400 0.030 0.000 2.317 103 D HA 0.098 4.766 4.640 0.048 0.000 0.211 103 D C 0.616 176.948 176.300 0.054 0.000 0.966 103 D CA 0.180 54.202 54.000 0.037 0.000 0.876 103 D CB -0.159 40.648 40.800 0.012 0.000 0.927 103 D HN 0.413 nan 8.370 nan 0.000 0.519 104 L N 1.599 122.865 121.223 0.071 0.000 2.461 104 L HA 0.083 4.452 4.340 0.048 0.000 0.272 104 L C 0.873 177.818 176.870 0.125 0.000 1.197 104 L CA -0.210 54.700 54.840 0.117 0.000 0.836 104 L CB 0.364 42.554 42.059 0.218 0.000 1.105 104 L HN -0.144 nan 8.230 nan 0.000 0.477 105 N N 0.920 119.626 118.700 0.010 0.000 2.515 105 N HA 0.058 4.827 4.740 0.048 0.000 0.279 105 N C -0.598 174.645 175.510 -0.445 0.000 1.164 105 N CA -0.457 52.544 53.050 -0.083 0.000 0.982 105 N CB 0.862 39.310 38.487 -0.065 0.000 1.170 105 N HN 0.511 nan 8.380 nan 0.000 0.474 106 W N 0.819 121.691 121.300 -0.714 0.000 2.295 106 W HA 0.195 4.883 4.660 0.047 0.000 0.335 106 W C 1.325 177.111 176.519 -1.222 0.000 1.351 106 W CA 1.607 58.136 57.345 -1.360 0.000 1.273 106 W CB 0.096 29.192 29.460 -0.607 0.000 1.214 106 W HN 0.836 nan 8.180 nan 0.000 0.563 107 G N 2.921 110.288 108.800 -2.389 0.000 2.217 107 G HA2 -0.304 3.685 3.960 0.048 0.000 0.246 107 G HA3 -0.304 3.685 3.960 0.048 0.000 0.246 107 G C -0.033 174.506 174.900 -0.603 0.000 0.990 107 G CA -0.021 44.350 45.100 -1.216 0.000 0.627 107 G HN 0.529 nan 8.290 nan 0.000 0.522 108 D N 1.014 121.124 120.400 -0.483 0.000 2.455 108 D HA 0.439 5.108 4.640 0.048 0.000 0.241 108 D C 0.545 176.950 176.300 0.176 0.000 1.138 108 D CA 0.683 54.652 54.000 -0.052 0.000 0.877 108 D CB 1.424 42.228 40.800 0.007 0.000 1.187 108 D HN 0.178 nan 8.370 nan 0.000 0.451 109 S N 2.098 117.860 115.700 0.103 0.000 2.499 109 S HA 0.227 4.725 4.470 0.048 0.000 0.275 109 S C -0.497 174.164 174.600 0.101 0.000 1.257 109 S CA -0.415 57.857 58.200 0.120 0.000 1.050 109 S CB 0.292 63.533 63.200 0.068 0.000 0.937 109 S HN 0.429 nan 8.310 nan 0.000 0.490 110 Q N 3.408 123.264 119.800 0.094 0.000 2.320 110 Q HA 0.224 4.592 4.340 0.048 0.000 0.272 110 Q C -1.731 174.293 176.000 0.040 0.000 1.023 110 Q CA -0.772 55.057 55.803 0.042 0.000 0.855 110 Q CB 1.427 30.169 28.738 0.007 0.000 1.367 110 Q HN 0.677 nan 8.270 nan 0.000 0.406 111 D N 1.727 122.148 120.400 0.035 0.000 2.493 111 D HA 0.280 4.948 4.640 0.048 0.000 0.240 111 D C 0.989 177.307 176.300 0.030 0.000 1.142 111 D CA 2.436 56.465 54.000 0.049 0.000 0.872 111 D CB 0.506 41.327 40.800 0.035 0.000 1.173 111 D HN 0.815 nan 8.370 nan 0.000 0.467 112 G N 3.056 111.907 108.800 0.084 0.000 2.157 112 G HA2 -0.173 3.815 3.960 0.048 0.000 0.248 112 G HA3 -0.173 3.815 3.960 0.048 0.000 0.248 112 G C 0.057 175.007 174.900 0.084 0.000 0.979 112 G CA 0.113 45.204 45.100 -0.014 0.000 0.650 112 G HN 0.481 nan 8.290 nan 0.000 0.529 113 I N 0.863 121.517 120.570 0.140 0.000 2.466 113 I HA 0.549 4.747 4.170 0.048 0.000 0.289 113 I C -0.110 176.032 176.117 0.042 0.000 1.026 113 I CA -1.100 60.214 61.300 0.024 0.000 1.078 113 I CB 1.831 39.652 38.000 -0.299 0.000 1.249 113 I HN -0.126 nan 8.210 nan 0.000 0.429 114 V N 5.920 125.896 119.914 0.103 0.000 2.409 114 V HA 0.350 4.498 4.120 0.048 0.000 0.291 114 V C -0.760 175.322 176.094 -0.020 0.000 1.020 114 V CA -0.666 61.678 62.300 0.073 0.000 0.848 114 V CB 1.631 33.535 31.823 0.136 0.000 0.990 114 V HN 0.611 nan 8.190 nan 0.000 0.430 115 W N 4.594 125.902 121.300 0.013 0.000 2.316 115 W HA 0.638 5.328 4.660 0.050 0.000 0.321 115 W C -0.012 176.580 176.519 0.121 0.000 1.203 115 W CA -0.486 56.759 57.345 -0.167 0.000 1.214 115 W CB 1.615 30.481 29.460 -0.990 0.000 1.169 115 W HN 0.518 nan 8.180 nan 0.000 0.561 116 V N 0.420 120.724 119.914 0.650 0.000 3.007 116 V HA 0.991 5.140 4.120 0.048 0.000 0.311 116 V C -0.671 175.909 176.094 0.810 0.000 1.120 116 V CA -1.436 61.228 62.300 0.607 0.000 0.980 116 V CB 1.359 33.384 31.823 0.336 0.000 1.033 116 V HN 0.796 nan 8.190 nan 0.000 0.429 117 A N 2.058 125.192 122.820 0.523 0.000 2.540 117 A HA 0.970 5.318 4.320 0.048 0.000 0.297 117 A C -0.135 177.547 177.584 0.163 0.000 1.056 117 A CA -0.255 51.979 52.037 0.328 0.000 0.700 117 A CB 1.345 20.356 19.000 0.019 0.000 1.280 117 A HN 2.453 nan 8.150 nan 0.000 0.398 118 A N 1.300 124.191 122.820 0.118 0.000 2.425 118 A HA 0.535 4.884 4.320 0.048 0.000 0.242 118 A C 0.532 178.133 177.584 0.029 0.000 1.077 118 A CA 0.106 52.179 52.037 0.061 0.000 0.781 118 A CB -0.031 19.000 19.000 0.050 0.000 1.020 118 A HN 1.101 nan 8.150 nan 0.000 0.494 119 K N 0.587 121.000 120.400 0.021 0.000 2.472 119 K HA 0.359 4.708 4.320 0.048 0.000 0.280 119 K C 1.119 177.715 176.600 -0.006 0.000 1.028 119 K CA 1.524 57.813 56.287 0.004 0.000 1.045 119 K CB -0.275 32.231 32.500 0.010 0.000 0.902 119 K HN 1.764 nan 8.250 nan 0.000 0.478 120 G N 2.001 110.787 108.800 -0.024 0.000 2.175 120 G HA2 -0.247 3.741 3.960 0.048 0.000 0.244 120 G HA3 -0.247 3.741 3.960 0.048 0.000 0.244 120 G C 0.202 175.082 174.900 -0.032 0.000 0.982 120 G CA -0.040 45.044 45.100 -0.026 0.000 0.641 120 G HN 0.957 nan 8.290 nan 0.000 0.527 121 A N 0.194 122.991 122.820 -0.040 0.000 2.462 121 A HA 0.507 4.855 4.320 0.048 0.000 0.243 121 A C 0.176 177.678 177.584 -0.138 0.000 1.076 121 A CA 0.816 52.832 52.037 -0.035 0.000 0.773 121 A CB 0.485 19.472 19.000 -0.022 0.000 1.010 121 A HN 0.541 nan 8.150 nan 0.000 0.493 122 D N 2.049 122.379 120.400 -0.117 0.000 2.460 122 D HA 0.267 4.936 4.640 0.048 0.000 0.232 122 D C 0.936 177.010 176.300 -0.376 0.000 1.079 122 D CA -0.159 53.724 54.000 -0.196 0.000 0.864 122 D CB 1.126 41.872 40.800 -0.089 0.000 1.048 122 D HN 0.359 nan 8.370 nan 0.000 0.523 123 V N 2.346 121.879 119.914 -0.634 0.000 3.305 123 V HA 0.025 4.174 4.120 0.048 0.000 0.269 123 V C 1.582 177.362 176.094 -0.524 0.000 1.157 123 V CA 0.690 62.340 62.300 -1.083 0.000 1.157 123 V CB -0.449 30.634 31.823 -1.234 0.000 0.772 123 V HN 0.271 nan 8.190 nan 0.000 0.498 124 K N 2.084 122.332 120.400 -0.252 0.000 2.366 124 K HA 0.125 4.473 4.320 0.048 0.000 0.198 124 K C 1.348 177.957 176.600 0.015 0.000 1.044 124 K CA 0.963 57.202 56.287 -0.080 0.000 0.973 124 K CB -0.139 32.321 32.500 -0.066 0.000 0.767 124 K HN 0.806 nan 8.250 nan 0.000 0.475 125 S N 1.099 116.829 115.700 0.050 0.000 2.600 125 S HA 0.297 4.796 4.470 0.048 0.000 0.265 125 S C 0.176 174.919 174.600 0.238 0.000 1.325 125 S CA -0.556 57.728 58.200 0.140 0.000 1.002 125 S CB 1.247 64.532 63.200 0.142 0.000 0.921 125 S HN -0.016 nan 8.310 nan 0.000 0.554 126 R N 1.082 121.666 120.500 0.140 0.000 2.628 126 R HA 0.469 4.837 4.340 0.048 0.000 0.288 126 R C -0.263 176.055 176.300 0.031 0.000 0.980 126 R CA -0.505 55.661 56.100 0.110 0.000 0.891 126 R CB 1.849 32.210 30.300 0.100 0.000 1.188 126 R HN 0.961 nan 8.270 nan 0.000 0.450 127 S N 1.056 116.741 115.700 -0.025 0.000 2.652 127 S HA 0.308 4.806 4.470 0.048 0.000 0.270 127 S C 0.359 174.922 174.600 -0.062 0.000 1.243 127 S CA -0.648 57.492 58.200 -0.100 0.000 0.999 127 S CB 1.046 64.092 63.200 -0.256 0.000 0.973 127 S HN 0.500 nan 8.310 nan 0.000 0.544 128 N N 0.655 119.306 118.700 -0.082 0.000 2.320 128 N HA 0.083 4.851 4.740 0.048 0.000 0.237 128 N C 0.890 176.366 175.510 -0.056 0.000 1.129 128 N CA 0.024 53.047 53.050 -0.044 0.000 0.854 128 N CB 0.522 38.991 38.487 -0.030 0.000 1.083 128 N HN 0.673 nan 8.380 nan 0.000 0.504 129 Q N 1.072 120.794 119.800 -0.130 0.000 2.167 129 Q HA 0.036 4.405 4.340 0.048 0.000 0.202 129 Q C 1.053 177.153 176.000 0.168 0.000 0.970 129 Q CA 1.178 56.885 55.803 -0.159 0.000 0.855 129 Q CB -0.210 28.214 28.738 -0.523 0.000 0.911 129 Q HN 0.431 nan 8.270 nan 0.000 0.438 130 G N -0.645 108.265 108.800 0.184 0.000 2.575 130 G HA2 -0.324 3.665 3.960 0.048 0.000 0.267 130 G HA3 -0.324 3.665 3.960 0.048 0.000 0.267 130 G C 0.007 175.105 174.900 0.331 0.000 1.264 130 G CA 0.644 45.880 45.100 0.227 0.000 0.935 130 G HN 0.842 nan 8.290 nan 0.000 0.568 131 T N -2.768 111.814 114.554 0.048 0.000 2.858 131 T HA 0.721 5.099 4.350 0.048 0.000 0.285 131 T C 0.045 174.126 174.700 -1.032 0.000 1.052 131 T CA 0.039 61.908 62.100 -0.385 0.000 1.009 131 T CB 2.186 70.947 68.868 -0.179 0.000 1.241 131 T HN 0.956 nan 8.240 nan 0.000 0.542 132 R N 0.510 120.188 120.500 -1.371 0.000 2.297 132 R HA 0.325 4.693 4.340 0.048 0.000 0.308 132 R C -0.963 174.999 176.300 -0.565 0.000 1.029 132 R CA -0.503 54.690 56.100 -1.512 0.000 0.929 132 R CB 0.595 30.189 30.300 -1.177 0.000 1.046 132 R HN 0.727 nan 8.270 nan 0.000 0.461 133 D N 6.306 126.542 120.400 -0.274 0.000 2.352 133 D HA 0.095 4.763 4.640 0.048 0.000 0.245 133 D C -1.559 174.764 176.300 0.037 0.000 1.224 133 D CA -2.345 51.635 54.000 -0.034 0.000 0.879 133 D CB 1.576 42.425 40.800 0.081 0.000 1.057 133 D HN 0.362 nan 8.370 nan 0.000 0.491 134 P HA -0.096 nan 4.420 nan 0.000 0.226 134 P C 0.782 178.091 177.300 0.015 0.000 1.153 134 P CA 0.551 63.657 63.100 0.009 0.000 0.777 134 P CB 0.458 32.148 31.700 -0.017 0.000 0.794 135 D N -0.030 120.371 120.400 0.002 0.000 2.269 135 D HA -0.083 4.586 4.640 0.048 0.000 0.208 135 D C 1.672 177.942 176.300 -0.050 0.000 0.963 135 D CA 1.077 55.066 54.000 -0.018 0.000 0.864 135 D CB 0.006 40.795 40.800 -0.018 0.000 0.936 135 D HN 0.113 nan 8.370 nan 0.000 0.505 136 K N -1.581 118.783 120.400 -0.060 0.000 2.399 136 K HA 0.155 4.503 4.320 0.048 0.000 0.196 136 K C -0.373 175.950 176.600 -0.463 0.000 1.103 136 K CA 0.068 56.202 56.287 -0.255 0.000 0.986 136 K CB 1.084 33.402 32.500 -0.303 0.000 0.952 136 K HN 0.015 nan 8.250 nan 0.000 0.541 137 F N 1.394 121.357 119.950 0.021 0.000 2.547 137 F HA 0.249 4.802 4.527 0.044 0.000 0.316 137 F C -0.117 175.677 175.800 -0.010 0.000 1.121 137 F CA -1.438 56.593 58.000 0.052 0.000 0.911 137 F CB 1.399 40.526 39.000 0.212 0.000 1.179 137 F HN -0.213 nan 8.300 nan 0.000 0.443 138 D N 1.780 122.246 120.400 0.109 0.000 2.368 138 D HA 0.049 4.718 4.640 0.048 0.000 0.240 138 D C 0.019 176.332 176.300 0.023 0.000 1.169 138 D CA -0.166 53.853 54.000 0.031 0.000 0.906 138 D CB 0.727 41.502 40.800 -0.042 0.000 1.187 138 D HN 0.605 nan 8.370 nan 0.000 0.435 139 Q N 0.591 120.420 119.800 0.048 0.000 2.386 139 Q HA -0.005 4.363 4.340 0.048 0.000 0.282 139 Q C -0.861 175.149 176.000 0.017 0.000 1.050 139 Q CA 0.240 56.102 55.803 0.100 0.000 0.918 139 Q CB 0.170 28.996 28.738 0.146 0.000 1.266 139 Q HN 0.364 nan 8.270 nan 0.000 0.423 140 Y N 2.007 122.357 120.300 0.084 0.000 2.301 140 Y HA 0.271 4.853 4.550 0.052 0.000 0.325 140 Y C -1.795 174.218 175.900 0.189 0.000 1.203 140 Y CA -2.291 55.862 58.100 0.088 0.000 1.255 140 Y CB 0.825 39.252 38.460 -0.055 0.000 1.232 140 Y HN 0.613 nan 8.280 nan 0.000 0.501 141 P HA 0.018 nan 4.420 nan 0.000 0.268 141 P C -0.866 176.579 177.300 0.242 0.000 1.204 141 P CA 0.214 63.444 63.100 0.216 0.000 0.768 141 P CB 0.723 32.484 31.700 0.103 0.000 0.842 142 L N 4.499 125.804 121.223 0.137 0.000 2.290 142 L HA 0.343 4.711 4.340 0.048 0.000 0.284 142 L C 1.128 177.930 176.870 -0.112 0.000 1.078 142 L CA -0.181 54.529 54.840 -0.217 0.000 0.815 142 L CB 0.335 42.076 42.059 -0.531 0.000 1.162 142 L HN 0.264 nan 8.230 nan 0.000 0.435 143 R N 3.531 123.809 120.500 -0.371 0.000 2.744 143 R HA 0.493 4.862 4.340 0.048 0.000 0.279 143 R C -1.422 174.611 176.300 -0.446 0.000 0.977 143 R CA -0.651 55.364 56.100 -0.142 0.000 0.906 143 R CB 2.058 32.356 30.300 -0.003 0.000 1.197 143 R HN 0.329 nan 8.270 nan 0.000 0.463 144 F N 0.324 120.310 119.950 0.060 0.000 2.691 144 F HA 0.236 4.789 4.527 0.044 0.000 0.371 144 F C 1.208 177.032 175.800 0.041 0.000 1.159 144 F CA -0.334 57.666 58.000 0.001 0.000 1.174 144 F CB 1.659 40.668 39.000 0.015 0.000 1.419 144 F HN 0.387 nan 8.300 nan 0.000 0.514 145 S N 0.266 116.043 115.700 0.130 0.000 2.447 145 S HA -0.159 4.339 4.470 0.048 0.000 0.233 145 S C 1.616 176.276 174.600 0.101 0.000 1.006 145 S CA 1.440 59.702 58.200 0.103 0.000 0.957 145 S CB -0.152 63.079 63.200 0.052 0.000 0.773 145 S HN 0.718 nan 8.310 nan 0.000 0.507 146 D N 0.338 120.803 120.400 0.110 0.000 2.349 146 D HA 0.282 4.951 4.640 0.048 0.000 0.214 146 D C 0.718 177.077 176.300 0.098 0.000 1.063 146 D CA 0.354 54.407 54.000 0.087 0.000 0.847 146 D CB -0.229 40.611 40.800 0.066 0.000 0.933 146 D HN 0.291 nan 8.370 nan 0.000 0.513 147 G N -0.713 108.169 108.800 0.136 0.000 3.367 147 G HA2 0.297 4.285 3.960 0.048 0.000 0.686 147 G HA3 0.297 4.285 3.960 0.048 0.000 0.686 147 G C 0.120 175.052 174.900 0.052 0.000 1.146 147 G CA -0.539 44.624 45.100 0.105 0.000 0.913 147 G HN 0.517 nan 8.290 nan 0.000 0.554 148 G N 2.422 111.221 108.800 -0.002 0.000 2.543 148 G HA2 0.891 4.879 3.960 0.048 0.000 0.267 148 G HA3 0.891 4.879 3.960 0.048 0.000 0.267 148 G C -1.943 172.754 174.900 -0.339 0.000 1.406 148 G CA -0.660 44.184 45.100 -0.426 0.000 1.048 148 G HN 0.712 nan 8.290 nan 0.000 0.548 149 P HA 0.145 nan 4.420 nan 0.000 0.272 149 P C -0.540 176.582 177.300 -0.297 0.000 1.230 149 P CA -0.240 62.450 63.100 -0.684 0.000 0.788 149 P CB 0.643 31.770 31.700 -0.954 0.000 0.949 150 D N -0.411 119.797 120.400 -0.320 0.000 2.369 150 D HA 0.088 4.757 4.640 0.048 0.000 0.241 150 D C 1.648 177.937 176.300 -0.019 0.000 1.271 150 D CA -0.339 53.580 54.000 -0.135 0.000 0.942 150 D CB -0.669 40.042 40.800 -0.147 0.000 1.129 150 D HN 0.418 nan 8.370 nan 0.000 0.476 151 G N -0.650 108.131 108.800 -0.032 0.000 2.708 151 G HA2 -0.222 3.767 3.960 0.048 0.000 0.210 151 G HA3 -0.222 3.767 3.960 0.048 0.000 0.210 151 G C 0.917 175.770 174.900 -0.077 0.000 1.141 151 G CA -0.042 45.035 45.100 -0.037 0.000 0.788 151 G HN 0.481 nan 8.290 nan 0.000 0.531 152 N N -0.110 118.532 118.700 -0.096 0.000 2.521 152 N HA 0.066 4.835 4.740 0.048 0.000 0.188 152 N C -0.590 174.470 175.510 -0.751 0.000 1.146 152 N CA 0.510 53.351 53.050 -0.348 0.000 0.893 152 N CB 0.116 38.389 38.487 -0.356 0.000 0.975 152 N HN 0.269 nan 8.380 nan 0.000 0.451 153 F N 0.022 119.906 119.950 -0.109 0.000 2.576 153 F HA 0.454 5.008 4.527 0.045 0.000 0.313 153 F C 0.421 176.255 175.800 0.056 0.000 1.078 153 F CA -1.149 56.817 58.000 -0.056 0.000 0.921 153 F CB 1.739 40.634 39.000 -0.175 0.000 1.232 153 F HN -0.199 nan 8.300 nan 0.000 0.459 154 R N 0.768 121.435 120.500 0.278 0.000 2.817 154 R HA 0.848 5.217 4.340 0.048 0.000 0.268 154 R C -2.270 174.314 176.300 0.473 0.000 1.027 154 R CA -1.139 55.117 56.100 0.260 0.000 0.928 154 R CB 2.448 32.785 30.300 0.062 0.000 1.228 154 R HN 0.802 nan 8.270 nan 0.000 0.469 155 W N -0.295 121.069 121.300 0.107 0.000 3.363 155 W HA 0.467 5.153 4.660 0.045 0.000 0.306 155 W C -1.666 174.934 176.519 0.135 0.000 1.253 155 W CA -0.961 56.461 57.345 0.128 0.000 1.195 155 W CB 0.844 30.402 29.460 0.164 0.000 1.366 155 W HN 0.372 nan 8.180 nan 0.000 0.551 156 D N 1.957 122.527 120.400 0.283 0.000 2.399 156 D HA 0.074 4.742 4.640 0.048 0.000 0.241 156 D C -0.592 175.830 176.300 0.203 0.000 1.133 156 D CA 0.093 54.202 54.000 0.181 0.000 0.890 156 D CB 0.504 41.408 40.800 0.173 0.000 1.201 156 D HN 0.384 nan 8.370 nan 0.000 0.432 157 F N 2.801 122.759 119.950 0.012 0.000 2.504 157 F HA 0.262 4.805 4.527 0.027 0.000 0.369 157 F C -0.151 175.703 175.800 0.090 0.000 1.082 157 F CA -0.158 57.860 58.000 0.031 0.000 1.216 157 F CB 0.107 39.098 39.000 -0.014 0.000 1.108 157 F HN 0.164 nan 8.300 nan 0.000 0.554 158 I N 8.840 129.062 120.570 -0.581 0.000 2.410 158 I HA 0.286 4.484 4.170 0.048 0.000 0.286 158 I C -2.116 173.440 176.117 -0.934 0.000 1.009 158 I CA -2.206 58.767 61.300 -0.545 0.000 1.111 158 I CB 1.721 39.632 38.000 -0.148 0.000 1.262 158 I HN 0.464 nan 8.210 nan 0.000 0.443 159 P HA 0.139 nan 4.420 nan 0.000 0.269 159 P C -0.263 176.926 177.300 -0.185 0.000 1.209 159 P CA -0.096 62.706 63.100 -0.496 0.000 0.776 159 P CB 0.909 32.538 31.700 -0.119 0.000 0.876 160 L N 0.000 121.195 121.223 -0.047 0.000 2.949 160 L HA 0.000 4.369 4.340 0.048 0.000 0.249 160 L CA 0.000 54.849 54.840 0.014 0.000 0.813 160 L CB 0.000 42.093 42.059 0.057 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502