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 1uvu_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETXXVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK XWXXKVI 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 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.995 125.944 119.914 0.059 0.000 2.637 17 V HA 0.221 4.339 4.120 -0.002 0.000 0.296 17 V C 1.415 177.545 176.094 0.060 0.000 1.046 17 V CA 0.121 62.453 62.300 0.053 0.000 1.066 17 V CB 0.727 32.580 31.823 0.050 0.000 0.968 17 V HN 0.808 nan 8.190 nan 0.000 0.483 18 E N 1.137 121.364 120.200 0.046 0.000 3.370 18 E HA -0.212 4.136 4.350 -0.002 0.000 0.291 18 E C 0.979 177.609 176.600 0.050 0.000 0.916 18 E CA 1.027 57.453 56.400 0.043 0.000 0.981 18 E CB -1.260 28.467 29.700 0.045 0.000 1.498 18 E HN 1.035 nan 8.360 nan 0.000 0.452 19 G N 0.141 108.970 108.800 0.047 0.000 2.447 19 G HA2 0.211 4.170 3.960 -0.002 0.000 0.269 19 G HA3 0.211 4.170 3.960 -0.002 0.000 0.269 19 G C 0.112 175.029 174.900 0.028 0.000 1.455 19 G CA 0.468 45.593 45.100 0.041 0.000 1.061 19 G HN 0.134 nan 8.290 nan 0.000 0.545 20 Q N -1.725 118.083 119.800 0.014 0.000 2.472 20 Q HA 0.210 4.549 4.340 -0.002 0.000 0.281 20 Q C -1.869 174.128 176.000 -0.006 0.000 0.997 20 Q CA -0.817 54.993 55.803 0.011 0.000 0.828 20 Q CB 1.871 30.622 28.738 0.022 0.000 1.443 20 Q HN 0.441 nan 8.270 nan 0.000 0.390 21 D N 1.689 122.089 120.400 0.000 0.000 2.450 21 D HA 0.243 4.882 4.640 -0.002 0.000 0.247 21 D C -0.441 175.866 176.300 0.011 0.000 1.162 21 D CA 0.477 54.474 54.000 -0.007 0.000 0.879 21 D CB 0.994 41.804 40.800 0.017 0.000 1.163 21 D HN 0.570 nan 8.370 nan 0.000 0.472 22 A N 3.410 126.227 122.820 -0.004 0.000 2.425 22 A HA 0.142 4.461 4.320 -0.002 0.000 0.249 22 A C 0.567 178.236 177.584 0.142 0.000 1.084 22 A CA -0.295 51.763 52.037 0.035 0.000 0.781 22 A CB 0.239 19.235 19.000 -0.006 0.000 1.019 22 A HN 0.531 nan 8.150 nan 0.000 0.490 23 E N 0.651 120.884 120.200 0.054 0.000 2.390 23 E HA 0.304 4.652 4.350 -0.002 0.000 0.261 23 E C -0.342 176.242 176.600 -0.027 0.000 1.076 23 E CA -0.431 55.983 56.400 0.024 0.000 0.905 23 E CB 0.745 30.430 29.700 -0.026 0.000 0.984 23 E HN 0.445 nan 8.360 nan 0.000 0.427 24 V N 2.470 122.293 119.914 -0.151 0.000 2.540 24 V HA 0.168 4.286 4.120 -0.002 0.000 0.297 24 V C 1.378 177.320 176.094 -0.253 0.000 1.024 24 V CA 1.323 63.424 62.300 -0.332 0.000 1.105 24 V CB 0.049 31.701 31.823 -0.285 0.000 0.938 24 V HN 1.037 nan 8.190 nan 0.000 0.482 25 G N 3.403 112.051 108.800 -0.253 0.000 2.157 25 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.248 25 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.248 25 G C 0.451 175.144 174.900 -0.344 0.000 0.979 25 G CA 0.380 45.275 45.100 -0.341 0.000 0.650 25 G HN 0.725 nan 8.290 nan 0.000 0.529 26 L N 0.949 122.008 121.223 -0.274 0.000 1.970 26 L HA 0.277 4.615 4.340 -0.002 0.000 0.212 26 L C 1.673 178.224 176.870 -0.531 0.000 1.071 26 L CA 2.729 57.380 54.840 -0.315 0.000 0.751 26 L CB -0.065 41.876 42.059 -0.196 0.000 0.889 26 L HN 0.203 nan 8.230 nan 0.000 0.432 27 S N -0.445 114.923 115.700 -0.554 0.000 2.426 27 S HA 0.307 4.776 4.470 -0.002 0.000 0.236 27 S C -1.876 172.065 174.600 -1.098 0.000 1.368 27 S CA -0.988 56.619 58.200 -0.988 0.000 1.154 27 S CB 1.083 63.995 63.200 -0.480 0.000 1.037 27 S HN 0.074 nan 8.310 nan 0.000 0.481 28 P HA -0.080 nan 4.420 nan 0.000 0.216 28 P C 0.887 177.947 177.300 -0.399 0.000 1.150 28 P CA 0.945 63.645 63.100 -0.666 0.000 0.837 28 P CB -0.011 31.377 31.700 -0.521 0.000 0.786 29 W N -1.067 120.255 121.300 0.037 0.000 2.699 29 W HA 0.160 4.819 4.660 -0.002 0.000 0.249 29 W C 0.641 177.211 176.519 0.085 0.000 1.280 29 W CA -0.382 56.995 57.345 0.053 0.000 1.345 29 W CB -1.859 27.622 29.460 0.035 0.000 1.128 29 W HN -0.112 nan 8.180 nan 0.000 0.642 30 Q N 1.846 121.668 119.800 0.036 0.000 2.286 30 Q HA 0.244 4.583 4.340 -0.002 0.000 0.290 30 Q C -0.757 175.396 176.000 0.254 0.000 1.049 30 Q CA 0.474 56.383 55.803 0.176 0.000 0.923 30 Q CB 0.710 29.485 28.738 0.062 0.000 1.183 30 Q HN 0.113 nan 8.270 nan 0.000 0.383 31 V N 5.482 125.585 119.914 0.315 0.000 2.789 31 V HA 0.515 4.633 4.120 -0.002 0.000 0.311 31 V C -0.599 175.716 176.094 0.368 0.000 1.073 31 V CA -0.905 61.572 62.300 0.294 0.000 0.921 31 V CB 1.956 33.919 31.823 0.234 0.000 1.009 31 V HN 0.932 nan 8.190 nan 0.000 0.426 32 M N 3.872 123.673 119.600 0.335 0.000 2.190 32 M HA 0.634 5.113 4.480 -0.002 0.000 0.312 32 M C -1.180 175.349 176.300 0.383 0.000 0.990 32 M CA -0.457 55.053 55.300 0.350 0.000 0.927 32 M CB 1.854 34.603 32.600 0.248 0.000 1.571 32 M HN 0.361 nan 8.290 nan 0.000 0.427 33 L N 4.049 125.402 121.223 0.217 0.000 2.360 33 L HA 0.464 4.802 4.340 -0.002 0.000 0.276 33 L C -1.486 175.428 176.870 0.074 0.000 1.121 33 L CA 0.128 55.069 54.840 0.169 0.000 0.845 33 L CB 0.442 42.546 42.059 0.075 0.000 1.143 33 L HN 0.696 nan 8.230 nan 0.000 0.452 34 F N 3.285 123.233 119.950 -0.004 0.000 2.540 34 F HA 0.455 4.981 4.527 -0.002 0.000 0.317 34 F C 0.376 176.168 175.800 -0.014 0.000 1.104 34 F CA -0.736 57.253 58.000 -0.019 0.000 0.913 34 F CB 1.542 40.521 39.000 -0.035 0.000 1.170 34 F HN 0.358 nan 8.300 nan 0.000 0.450 35 R N 2.837 123.406 120.500 0.116 0.000 2.389 35 R HA 0.157 4.495 4.340 -0.002 0.000 0.295 35 R C 1.062 177.427 176.300 0.109 0.000 1.075 35 R CA -0.279 55.865 56.100 0.073 0.000 1.005 35 R CB 0.804 31.121 30.300 0.027 0.000 0.987 35 R HN 0.844 nan 8.270 nan 0.000 0.452 36 K N 2.955 123.398 120.400 0.072 0.000 2.515 36 K HA 0.060 4.379 4.320 -0.002 0.000 0.196 36 K C -1.473 175.146 176.600 0.032 0.000 1.038 36 K CA -0.258 56.059 56.287 0.049 0.000 0.967 36 K CB -0.743 31.768 32.500 0.018 0.000 0.780 36 K HN 0.412 nan 8.250 nan 0.000 0.483 37 P HA -0.147 nan 4.420 nan 0.000 0.269 37 P C -0.595 176.725 177.300 0.033 0.000 1.205 37 P CA -0.055 63.053 63.100 0.014 0.000 0.780 37 P CB 0.355 32.060 31.700 0.008 0.000 0.858 38 Q N 1.686 121.513 119.800 0.044 0.000 2.310 38 Q HA -0.025 4.313 4.340 -0.002 0.000 0.315 38 Q C -0.687 175.371 176.000 0.096 0.000 1.081 38 Q CA 0.967 56.830 55.803 0.101 0.000 0.981 38 Q CB 0.272 29.065 28.738 0.090 0.000 1.184 38 Q HN 0.560 nan 8.270 nan 0.000 0.389 39 E N 2.144 122.420 120.200 0.126 0.000 2.522 39 E HA 0.145 4.494 4.350 -0.002 0.000 0.315 39 E C -1.558 174.865 176.600 -0.296 0.000 0.917 39 E CA -0.617 55.759 56.400 -0.039 0.000 0.796 39 E CB 0.968 30.649 29.700 -0.032 0.000 1.323 39 E HN 0.561 nan 8.360 nan 0.000 0.397 40 L N 5.282 126.165 121.223 -0.567 0.000 2.565 40 L HA 0.101 4.440 4.340 -0.002 0.000 0.275 40 L C -0.082 176.528 176.870 -0.434 0.000 1.137 40 L CA 0.551 54.810 54.840 -0.968 0.000 0.915 40 L CB 0.147 41.740 42.059 -0.777 0.000 1.232 40 L HN 0.716 nan 8.230 nan 0.000 0.473 41 L N 4.649 125.667 121.223 -0.342 0.000 2.084 41 L HA 0.150 4.488 4.340 -0.002 0.000 0.202 41 L C 0.780 177.601 176.870 -0.081 0.000 1.074 41 L CA 1.052 55.807 54.840 -0.141 0.000 0.757 41 L CB -0.208 41.805 42.059 -0.076 0.000 0.918 41 L HN 0.715 nan 8.230 nan 0.000 0.444 42 c N -3.214 115.344 118.600 -0.070 0.000 3.314 42 c HA 0.703 5.271 4.570 -0.002 0.000 0.344 42 c C 0.444 174.582 174.090 0.081 0.000 1.461 42 c CA -0.818 55.517 56.329 0.009 0.000 1.249 42 c CB 0.970 43.479 42.510 -0.002 0.000 1.632 42 c HN 0.431 nan 8.230 nan 0.000 0.452 43 G N -0.088 108.795 108.800 0.138 0.000 2.552 43 G HA2 0.893 4.852 3.960 -0.002 0.000 0.318 43 G HA3 0.893 4.852 3.960 -0.002 0.000 0.318 43 G C -0.845 174.166 174.900 0.185 0.000 1.240 43 G CA 0.342 45.578 45.100 0.227 0.000 1.002 43 G HN 1.714 nan 8.290 nan 0.000 0.493 44 A N -0.978 121.976 122.820 0.223 0.000 2.522 44 A HA 0.752 5.070 4.320 -0.002 0.000 0.291 44 A C -0.450 177.277 177.584 0.238 0.000 1.039 44 A CA 0.120 52.278 52.037 0.201 0.000 0.643 44 A CB 0.755 19.864 19.000 0.182 0.000 1.310 44 A HN 2.056 nan 8.150 nan 0.000 0.436 45 S N 0.318 116.155 115.700 0.229 0.000 2.542 45 S HA 0.761 5.230 4.470 -0.002 0.000 0.293 45 S C -0.802 173.941 174.600 0.240 0.000 1.089 45 S CA -0.767 57.592 58.200 0.266 0.000 0.961 45 S CB 1.677 65.019 63.200 0.235 0.000 1.062 45 S HN 1.283 nan 8.310 nan 0.000 0.483 46 L N 3.327 124.713 121.223 0.272 0.000 2.265 46 L HA 0.498 4.837 4.340 -0.002 0.000 0.288 46 L C -0.152 176.830 176.870 0.187 0.000 1.058 46 L CA -0.565 54.406 54.840 0.218 0.000 0.809 46 L CB 0.767 42.949 42.059 0.204 0.000 1.179 46 L HN 1.005 nan 8.230 nan 0.000 0.429 47 I N 1.928 122.592 120.570 0.157 0.000 3.833 47 I HA 0.396 4.565 4.170 -0.002 0.000 0.328 47 I C -0.017 176.154 176.117 0.089 0.000 1.554 47 I CA -0.136 61.222 61.300 0.096 0.000 1.116 47 I CB 0.682 38.728 38.000 0.076 0.000 1.182 47 I HN 0.500 nan 8.210 nan 0.000 0.459 48 S N 1.093 116.863 115.700 0.118 0.000 2.727 48 S HA 0.063 4.531 4.470 -0.002 0.000 0.275 48 S C -0.532 174.140 174.600 0.121 0.000 0.995 48 S CA 0.032 58.306 58.200 0.124 0.000 0.893 48 S CB 0.264 63.600 63.200 0.225 0.000 1.135 48 S HN 0.432 nan 8.310 nan 0.000 0.460 49 D N 1.469 121.922 120.400 0.090 0.000 2.378 49 D HA 0.016 4.655 4.640 -0.002 0.000 0.227 49 D C 1.199 177.517 176.300 0.029 0.000 1.012 49 D CA 0.628 54.663 54.000 0.058 0.000 0.905 49 D CB -0.134 40.692 40.800 0.044 0.000 0.895 49 D HN 0.575 nan 8.370 nan 0.000 0.532 50 R N -1.031 119.485 120.500 0.027 0.000 2.527 50 R HA 0.153 4.492 4.340 -0.002 0.000 0.402 50 R C -1.238 174.877 176.300 -0.308 0.000 0.933 50 R CA -0.544 55.467 56.100 -0.149 0.000 1.171 50 R CB -0.986 29.172 30.300 -0.237 0.000 1.612 50 R HN 0.039 nan 8.270 nan 0.000 0.546 51 W N 0.753 122.073 121.300 0.033 0.000 2.739 51 W HA 0.588 5.247 4.660 -0.001 0.000 0.331 51 W C -0.593 175.960 176.519 0.057 0.000 1.049 51 W CA -0.820 56.548 57.345 0.039 0.000 1.234 51 W CB 2.179 31.642 29.460 0.006 0.000 1.404 51 W HN -0.304 nan 8.180 nan 0.000 0.477 52 V N 4.456 124.566 119.914 0.327 0.000 2.628 52 V HA 0.498 4.617 4.120 -0.002 0.000 0.306 52 V C -0.999 175.250 176.094 0.257 0.000 1.045 52 V CA -1.093 61.353 62.300 0.243 0.000 0.905 52 V CB 1.816 33.750 31.823 0.184 0.000 0.997 52 V HN 0.319 nan 8.190 nan 0.000 0.436 53 L N 3.725 125.077 121.223 0.216 0.000 2.333 53 L HA 0.865 5.204 4.340 -0.002 0.000 0.280 53 L C -0.205 176.776 176.870 0.184 0.000 1.004 53 L CA 0.734 55.696 54.840 0.203 0.000 0.820 53 L CB 1.714 43.881 42.059 0.180 0.000 1.247 53 L HN 0.862 nan 8.230 nan 0.000 0.416 54 T N 2.898 117.554 114.554 0.170 0.000 2.762 54 T HA 0.809 5.158 4.350 -0.002 0.000 0.301 54 T C -1.279 173.464 174.700 0.071 0.000 1.299 54 T CA -0.038 62.132 62.100 0.116 0.000 1.005 54 T CB 1.289 70.215 68.868 0.097 0.000 1.377 54 T HN 0.837 nan 8.240 nan 0.000 0.504 55 A N 0.983 123.791 122.820 -0.020 0.000 2.354 55 A HA 0.704 5.023 4.320 -0.002 0.000 0.269 55 A C 1.548 179.019 177.584 -0.189 0.000 1.109 55 A CA 0.318 52.289 52.037 -0.110 0.000 0.800 55 A CB 0.138 19.000 19.000 -0.230 0.000 1.045 55 A HN 1.209 nan 8.150 nan 0.000 0.489 56 A N 1.320 123.978 122.820 -0.269 0.000 1.902 56 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 56 A C 1.797 179.250 177.584 -0.218 0.000 1.181 56 A CA 1.799 53.605 52.037 -0.386 0.000 0.623 56 A CB -1.137 17.232 19.000 -1.051 0.000 0.818 56 A HN 1.132 nan 8.150 nan 0.000 0.443 57 H N -1.693 117.315 119.070 -0.104 0.000 2.560 57 H HA -0.075 4.480 4.556 -0.002 0.000 0.283 57 H C 1.415 176.771 175.328 0.046 0.000 1.028 57 H CA 1.251 57.353 56.048 0.090 0.000 1.221 57 H CB -0.639 29.237 29.762 0.189 0.000 1.363 57 H HN 0.427 nan 8.280 nan 0.000 0.594 58 c N 1.100 119.588 118.600 -0.188 0.000 2.618 58 c HA 0.315 4.883 4.570 -0.002 0.000 0.264 58 c C 1.166 175.245 174.090 -0.019 0.000 1.334 58 c CA -0.318 55.952 56.329 -0.098 0.000 1.731 58 c CB -0.805 41.626 42.510 -0.132 0.000 1.852 58 c HN 0.358 nan 8.230 nan 0.000 0.566 59 L N -0.610 120.607 121.223 -0.009 0.000 2.279 59 L HA 0.482 4.820 4.340 -0.002 0.000 0.262 59 L C 0.240 177.121 176.870 0.019 0.000 1.019 59 L CA -0.260 54.584 54.840 0.008 0.000 0.823 59 L CB 1.256 43.321 42.059 0.010 0.000 1.358 59 L HN -0.095 nan 8.230 nan 0.000 0.432 60 T N -1.145 113.406 114.554 -0.005 0.000 2.849 60 T HA 0.219 4.567 4.350 -0.002 0.000 0.276 60 T C 1.245 175.938 174.700 -0.013 0.000 0.971 60 T CA -0.705 61.389 62.100 -0.011 0.000 0.949 60 T CB 1.717 70.578 68.868 -0.012 0.000 1.093 60 T HN 0.300 nan 8.240 nan 0.000 0.545 61 V N 0.785 120.685 119.914 -0.023 0.000 2.358 61 V HA -0.109 4.009 4.120 -0.002 0.000 0.246 61 V C 1.999 178.083 176.094 -0.017 0.000 1.047 61 V CA 1.604 63.888 62.300 -0.026 0.000 1.035 61 V CB -0.591 31.206 31.823 -0.043 0.000 0.658 61 V HN 0.756 nan 8.190 nan 0.000 0.452 62 D N 0.216 120.606 120.400 -0.017 0.000 2.378 62 D HA -0.109 4.530 4.640 -0.002 0.000 0.222 62 D C 1.388 177.685 176.300 -0.006 0.000 0.980 62 D CA 0.954 54.946 54.000 -0.013 0.000 0.907 62 D CB -0.135 40.657 40.800 -0.014 0.000 0.899 62 D HN 0.548 nan 8.370 nan 0.000 0.527 63 D N -0.340 120.058 120.400 -0.002 0.000 2.398 63 D HA 0.112 4.751 4.640 -0.002 0.000 0.210 63 D C 0.651 176.960 176.300 0.016 0.000 1.094 63 D CA 0.054 54.057 54.000 0.004 0.000 0.839 63 D CB 1.559 42.360 40.800 0.002 0.000 0.963 63 D HN 0.171 nan 8.370 nan 0.000 0.506 64 L N 1.014 122.247 121.223 0.017 0.000 2.319 64 L HA 0.629 4.967 4.340 -0.002 0.000 0.267 64 L C -0.610 176.281 176.870 0.035 0.000 1.011 64 L CA -0.887 53.974 54.840 0.035 0.000 0.818 64 L CB 2.831 44.909 42.059 0.032 0.000 1.316 64 L HN -0.158 nan 8.230 nan 0.000 0.432 65 L N 1.115 122.376 121.223 0.063 0.000 2.545 65 L HA 0.713 5.051 4.340 -0.002 0.000 0.258 65 L C -1.813 175.107 176.870 0.083 0.000 0.942 65 L CA -0.528 54.339 54.840 0.046 0.000 0.855 65 L CB 2.344 44.417 42.059 0.024 0.000 1.374 65 L HN 0.328 nan 8.230 nan 0.000 0.411 66 V N 3.411 123.356 119.914 0.051 0.000 2.815 66 V HA 0.673 4.792 4.120 -0.002 0.000 0.314 66 V C -0.533 175.566 176.094 0.008 0.000 1.064 66 V CA -0.577 61.770 62.300 0.079 0.000 0.952 66 V CB 2.210 34.081 31.823 0.082 0.000 1.020 66 V HN 0.782 nan 8.190 nan 0.000 0.439 67 R N 3.702 124.206 120.500 0.008 0.000 2.532 67 R HA 0.746 5.085 4.340 -0.002 0.000 0.297 67 R C -1.401 174.918 176.300 0.031 0.000 0.984 67 R CA -0.510 55.549 56.100 -0.068 0.000 0.884 67 R CB 2.103 32.225 30.300 -0.297 0.000 1.182 67 R HN 0.577 nan 8.270 nan 0.000 0.442 68 I N 0.058 120.648 120.570 0.034 0.000 2.846 68 I HA 0.476 4.644 4.170 -0.002 0.000 0.307 68 I C 0.994 177.144 176.117 0.056 0.000 1.053 68 I CA -0.892 60.455 61.300 0.078 0.000 1.050 68 I CB 2.109 40.154 38.000 0.076 0.000 1.239 68 I HN 0.854 nan 8.210 nan 0.000 0.439 69 G N 2.323 111.178 108.800 0.092 0.000 2.153 69 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.252 69 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.252 69 G C 0.128 175.077 174.900 0.081 0.000 0.994 69 G CA 0.076 45.225 45.100 0.083 0.000 0.698 69 G HN 0.620 nan 8.290 nan 0.000 0.521 70 K N -1.719 118.764 120.400 0.138 0.000 2.127 70 K HA 0.608 4.926 4.320 -0.002 0.000 0.240 70 K C 0.832 177.649 176.600 0.362 0.000 1.024 70 K CA -0.446 55.934 56.287 0.155 0.000 0.918 70 K CB 0.974 33.510 32.500 0.061 0.000 1.108 70 K HN 0.243 nan 8.250 nan 0.000 0.485 71 H N -0.949 118.245 119.070 0.207 0.000 1.955 71 H HA 0.157 4.712 4.556 -0.002 0.000 0.196 71 H C 0.212 175.765 175.328 0.376 0.000 0.891 71 H CA 0.323 56.537 56.048 0.277 0.000 1.001 71 H CB 0.355 30.205 29.762 0.147 0.000 1.195 71 H HN 0.448 nan 8.280 nan 0.000 0.384 72 S N 0.078 115.909 115.700 0.219 0.000 2.614 72 S HA 0.173 4.641 4.470 -0.002 0.000 0.265 72 S C 1.240 175.838 174.600 -0.002 0.000 1.303 72 S CA -0.453 57.815 58.200 0.113 0.000 1.000 72 S CB 0.969 64.214 63.200 0.076 0.000 0.935 72 S HN 0.508 nan 8.310 nan 0.000 0.551 73 R N 0.217 120.676 120.500 -0.069 0.000 2.280 73 R HA 0.042 4.381 4.340 -0.002 0.000 0.195 73 R C 1.396 177.629 176.300 -0.111 0.000 0.935 73 R CA 1.354 57.276 56.100 -0.297 0.000 1.033 73 R CB -0.274 29.910 30.300 -0.194 0.000 0.964 73 R HN 0.898 nan 8.270 nan 0.000 0.489 74 T N -2.344 112.191 114.554 -0.033 0.000 3.286 74 T HA 0.226 4.575 4.350 -0.002 0.000 0.237 74 T C 0.882 175.590 174.700 0.013 0.000 0.969 74 T CA -0.438 61.665 62.100 0.004 0.000 1.298 74 T CB -0.080 68.798 68.868 0.016 0.000 1.053 74 T HN 0.016 nan 8.240 nan 0.000 0.402 75 R N 0.678 121.193 120.500 0.024 0.000 2.817 75 R HA 0.251 4.589 4.340 -0.002 0.000 0.264 75 R C 0.157 176.499 176.300 0.069 0.000 1.009 75 R CA -0.180 55.947 56.100 0.046 0.000 1.133 75 R CB 0.085 30.409 30.300 0.040 0.000 1.013 75 R HN 0.436 nan 8.270 nan 0.000 0.453 76 Y N 0.710 120.973 120.300 -0.061 0.000 2.956 76 Y HA 0.178 4.727 4.550 -0.002 0.000 0.418 76 Y C 1.548 177.408 175.900 -0.068 0.000 1.266 76 Y CA -0.007 58.043 58.100 -0.083 0.000 1.522 76 Y CB 0.401 38.810 38.460 -0.085 0.000 1.524 76 Y HN 0.613 nan 8.280 nan 0.000 0.799 77 R N -1.552 118.588 120.500 -0.600 0.000 3.071 77 R HA 0.264 4.603 4.340 -0.002 0.000 0.138 77 R C 0.739 176.855 176.300 -0.307 0.000 0.826 77 R CA 0.015 55.828 56.100 -0.478 0.000 1.659 77 R CB 0.005 30.215 30.300 -0.150 0.000 1.678 77 R HN 0.277 nan 8.270 nan 0.000 0.514 78 K N 0.989 121.230 120.400 -0.266 0.000 2.374 78 K HA 0.301 4.620 4.320 -0.002 0.000 0.196 78 K C 1.025 177.444 176.600 -0.302 0.000 1.023 78 K CA 0.283 56.435 56.287 -0.224 0.000 1.103 78 K CB 1.291 33.683 32.500 -0.181 0.000 0.848 78 K HN 0.037 nan 8.250 nan 0.000 0.528 79 V N -0.364 119.322 119.914 -0.380 0.000 3.029 79 V HA 0.046 4.164 4.120 -0.002 0.000 0.230 79 V C 0.728 176.655 176.094 -0.279 0.000 1.254 79 V CA -0.165 61.866 62.300 -0.449 0.000 1.276 79 V CB 0.318 31.751 31.823 -0.650 0.000 1.080 79 V HN 0.236 nan 8.190 nan 0.000 0.495 80 E N 1.495 121.513 120.200 -0.303 0.000 2.436 80 E HA 0.068 4.417 4.350 -0.002 0.000 0.262 80 E C -0.306 176.207 176.600 -0.145 0.000 1.063 80 E CA 0.142 56.404 56.400 -0.230 0.000 0.944 80 E CB 0.511 29.994 29.700 -0.362 0.000 0.950 80 E HN 0.206 nan 8.360 nan 0.000 0.444 81 K N 4.456 124.819 120.400 -0.061 0.000 2.705 81 K HA 0.294 4.613 4.320 -0.002 0.000 0.238 81 K C -1.289 175.313 176.600 0.002 0.000 0.996 81 K CA -0.209 56.069 56.287 -0.016 0.000 1.007 81 K CB 0.388 32.885 32.500 -0.005 0.000 1.206 81 K HN 0.401 nan 8.250 nan 0.000 0.488 82 I N 2.042 122.624 120.570 0.021 0.000 2.529 82 I HA 0.240 4.409 4.170 -0.002 0.000 0.284 82 I C 0.206 176.319 176.117 -0.008 0.000 1.082 82 I CA -0.113 61.184 61.300 -0.004 0.000 1.406 82 I CB 1.447 39.443 38.000 -0.006 0.000 1.405 82 I HN 0.567 nan 8.210 nan 0.000 0.548 83 S N 6.879 122.571 115.700 -0.012 0.000 2.550 83 S HA 0.637 5.106 4.470 -0.002 0.000 0.270 83 S C -0.878 173.714 174.600 -0.014 0.000 1.145 83 S CA -0.864 57.328 58.200 -0.013 0.000 0.852 83 S CB 1.528 64.723 63.200 -0.008 0.000 1.119 83 S HN 0.509 nan 8.310 nan 0.000 0.465 84 M N 3.563 123.150 119.600 -0.023 0.000 2.537 84 M HA 0.487 4.965 4.480 -0.002 0.000 0.324 84 M C -0.491 175.789 176.300 -0.033 0.000 1.187 84 M CA -0.731 54.555 55.300 -0.022 0.000 0.993 84 M CB 1.375 33.959 32.600 -0.026 0.000 1.666 84 M HN 0.559 nan 8.290 nan 0.000 0.461 85 L N 0.555 121.760 121.223 -0.029 0.000 2.475 85 L HA 0.154 4.493 4.340 -0.002 0.000 0.250 85 L C 0.409 177.239 176.870 -0.067 0.000 1.224 85 L CA 0.314 55.125 54.840 -0.048 0.000 0.821 85 L CB 0.238 42.279 42.059 -0.030 0.000 1.141 85 L HN 0.799 nan 8.230 nan 0.000 0.494 86 D N -1.492 118.850 120.400 -0.097 0.000 2.449 86 D HA 0.187 4.826 4.640 -0.002 0.000 0.255 86 D C -0.223 176.007 176.300 -0.117 0.000 1.121 86 D CA -0.045 53.896 54.000 -0.098 0.000 0.830 86 D CB 0.849 41.580 40.800 -0.115 0.000 1.280 86 D HN 0.393 nan 8.370 nan 0.000 0.522 87 K N 0.181 120.489 120.400 -0.153 0.000 2.622 87 K HA 0.359 4.677 4.320 -0.002 0.000 0.273 87 K C -1.896 174.521 176.600 -0.305 0.000 0.957 87 K CA -0.629 55.509 56.287 -0.249 0.000 0.861 87 K CB 1.275 33.591 32.500 -0.306 0.000 1.405 87 K HN -0.064 nan 8.250 nan 0.000 0.406 88 I N 2.796 123.146 120.570 -0.367 0.000 2.569 88 I HA 0.406 4.575 4.170 -0.002 0.000 0.296 88 I C -1.293 174.624 176.117 -0.332 0.000 1.028 88 I CA -0.930 60.240 61.300 -0.216 0.000 1.082 88 I CB 1.544 39.507 38.000 -0.062 0.000 1.264 88 I HN 0.527 nan 8.210 nan 0.000 0.429 89 Y N 5.748 126.166 120.300 0.196 0.000 2.327 89 Y HA 0.531 5.080 4.550 -0.002 0.000 0.325 89 Y C -0.287 175.829 175.900 0.361 0.000 0.999 89 Y CA -0.538 57.717 58.100 0.259 0.000 1.195 89 Y CB 1.393 39.986 38.460 0.221 0.000 1.132 89 Y HN 0.286 nan 8.280 nan 0.000 0.455 90 I N 3.309 124.138 120.570 0.431 0.000 2.377 90 I HA 0.207 4.375 4.170 -0.002 0.000 0.293 90 I C 0.063 176.345 176.117 0.275 0.000 0.987 90 I CA -1.051 60.427 61.300 0.296 0.000 1.185 90 I CB 0.945 39.044 38.000 0.166 0.000 1.341 90 I HN 0.582 nan 8.210 nan 0.000 0.455 91 H N 8.544 127.524 119.070 -0.150 0.000 3.107 91 H HA 0.034 4.588 4.556 -0.002 0.000 0.301 91 H C -1.891 173.360 175.328 -0.127 0.000 0.981 91 H CA -1.590 54.150 56.048 -0.513 0.000 1.443 91 H CB 1.036 30.277 29.762 -0.867 0.000 1.479 91 H HN 0.349 nan 8.280 nan 0.000 0.564 92 P HA -0.167 nan 4.420 nan 0.000 0.217 92 P C 0.594 178.019 177.300 0.207 0.000 1.151 92 P CA 1.903 65.167 63.100 0.274 0.000 0.849 92 P CB 0.230 32.056 31.700 0.210 0.000 0.787 93 R N -2.841 117.744 120.500 0.141 0.000 2.466 93 R HA 0.118 4.456 4.340 -0.002 0.000 0.279 93 R C 0.188 176.373 176.300 -0.192 0.000 0.976 93 R CA -0.537 55.485 56.100 -0.129 0.000 1.081 93 R CB -0.354 29.822 30.300 -0.207 0.000 1.215 93 R HN 0.198 nan 8.270 nan 0.000 0.546 94 Y N 2.399 122.573 120.300 -0.211 0.000 2.721 94 Y HA -0.025 4.524 4.550 -0.002 0.000 0.329 94 Y C -0.128 175.729 175.900 -0.071 0.000 1.211 94 Y CA -0.662 57.365 58.100 -0.123 0.000 1.512 94 Y CB 0.164 38.637 38.460 0.022 0.000 1.249 94 Y HN -0.062 nan 8.280 nan 0.000 0.549 95 N N 8.482 126.997 118.700 -0.309 0.000 2.546 95 N HA 0.062 4.801 4.740 -0.002 0.000 0.238 95 N C -0.513 174.626 175.510 -0.618 0.000 0.984 95 N CA -0.647 52.118 53.050 -0.475 0.000 0.935 95 N CB 0.111 38.415 38.487 -0.306 0.000 1.122 95 N HN 0.872 nan 8.380 nan 0.000 0.510 96 W N 4.452 125.298 121.300 -0.757 0.000 2.708 96 W HA 0.269 4.928 4.660 -0.002 0.000 0.440 96 W C 0.491 176.806 176.519 -0.340 0.000 0.688 96 W CA -0.634 56.351 57.345 -0.601 0.000 2.213 96 W CB -0.719 28.404 29.460 -0.562 0.000 1.209 96 W HN 0.721 nan 8.180 nan 0.000 0.783 97 E N 2.257 122.262 120.200 -0.325 0.000 4.538 97 E HA -0.417 3.932 4.350 -0.002 0.000 0.191 97 E C 0.747 177.145 176.600 -0.336 0.000 1.340 97 E CA 3.055 59.276 56.400 -0.299 0.000 2.244 97 E CB -1.236 28.288 29.700 -0.294 0.000 1.902 97 E HN 0.492 nan 8.360 nan 0.000 0.316 98 N N -0.563 117.911 118.700 -0.376 0.000 2.330 98 N HA 0.100 4.839 4.740 -0.002 0.000 0.249 98 N C -0.056 175.146 175.510 -0.514 0.000 1.413 98 N CA 0.535 53.280 53.050 -0.509 0.000 0.817 98 N CB -0.387 37.883 38.487 -0.362 0.000 1.362 98 N HN 0.370 nan 8.380 nan 0.000 0.499 99 L N 0.233 121.230 121.223 -0.376 0.000 3.742 99 L HA -0.252 4.087 4.340 -0.002 0.000 0.431 99 L C -0.566 176.328 176.870 0.040 0.000 1.220 99 L CA 0.851 55.611 54.840 -0.132 0.000 0.863 99 L CB -1.287 40.656 42.059 -0.192 0.000 1.751 99 L HN 0.326 nan 8.230 nan 0.000 0.922 100 D N 1.177 121.557 120.400 -0.032 0.000 2.351 100 D HA 0.275 4.914 4.640 -0.002 0.000 0.251 100 D C 0.822 177.161 176.300 0.065 0.000 1.137 100 D CA 0.133 54.140 54.000 0.012 0.000 0.879 100 D CB 0.485 41.241 40.800 -0.074 0.000 1.181 100 D HN 0.205 nan 8.370 nan 0.000 0.448 101 R N 1.993 122.520 120.500 0.044 0.000 3.332 101 R HA -0.194 4.145 4.340 -0.002 0.000 0.263 101 R C -0.874 175.466 176.300 0.067 0.000 1.053 101 R CA 0.384 56.453 56.100 -0.052 0.000 0.705 101 R CB -1.545 28.486 30.300 -0.448 0.000 1.166 101 R HN 0.464 nan 8.270 nan 0.000 0.427 102 D N 1.442 121.933 120.400 0.151 0.000 2.470 102 D HA 0.331 4.969 4.640 -0.002 0.000 0.226 102 D C -0.212 176.083 176.300 -0.009 0.000 1.196 102 D CA 0.187 54.220 54.000 0.055 0.000 0.979 102 D CB 0.194 41.154 40.800 0.267 0.000 1.059 102 D HN 0.375 nan 8.370 nan 0.000 0.515 103 I N 1.445 121.959 120.570 -0.092 0.000 2.722 103 I HA 0.631 4.799 4.170 -0.002 0.000 0.292 103 I C -1.841 174.336 176.117 0.101 0.000 1.267 103 I CA -0.589 60.739 61.300 0.047 0.000 1.036 103 I CB 1.709 39.794 38.000 0.142 0.000 1.281 103 I HN 0.336 nan 8.210 nan 0.000 0.423 104 A N 7.225 130.189 122.820 0.239 0.000 2.549 104 A HA 0.775 5.093 4.320 -0.002 0.000 0.297 104 A C -2.253 175.556 177.584 0.374 0.000 1.061 104 A CA -0.515 51.728 52.037 0.344 0.000 0.690 104 A CB 1.925 21.024 19.000 0.165 0.000 1.287 104 A HN 0.472 nan 8.150 nan 0.000 0.402 105 L N 1.703 123.191 121.223 0.442 0.000 2.329 105 L HA 0.572 4.911 4.340 -0.002 0.000 0.279 105 L C -1.149 176.000 176.870 0.465 0.000 1.014 105 L CA -0.547 54.543 54.840 0.417 0.000 0.814 105 L CB 1.300 43.553 42.059 0.323 0.000 1.257 105 L HN 0.622 nan 8.230 nan 0.000 0.424 106 L N 3.967 125.411 121.223 0.369 0.000 2.294 106 L HA 0.386 4.725 4.340 -0.002 0.000 0.283 106 L C 0.226 177.178 176.870 0.138 0.000 1.015 106 L CA -0.224 54.745 54.840 0.215 0.000 0.831 106 L CB 1.199 43.341 42.059 0.140 0.000 1.217 106 L HN 0.463 nan 8.230 nan 0.000 0.420 107 K N 4.805 125.187 120.400 -0.031 0.000 2.267 107 K HA 0.438 4.756 4.320 -0.002 0.000 0.282 107 K C -0.539 175.886 176.600 -0.293 0.000 1.078 107 K CA -0.481 55.533 56.287 -0.455 0.000 0.903 107 K CB 0.467 32.624 32.500 -0.572 0.000 1.111 107 K HN 0.535 nan 8.250 nan 0.000 0.475 108 L N 4.191 125.250 121.223 -0.274 0.000 2.467 108 L HA 0.063 4.402 4.340 -0.002 0.000 0.270 108 L C 1.694 178.463 176.870 -0.169 0.000 1.205 108 L CA 0.013 54.758 54.840 -0.158 0.000 0.828 108 L CB 0.572 42.567 42.059 -0.106 0.000 1.101 108 L HN 0.767 nan 8.230 nan 0.000 0.479 109 K N 1.102 121.437 120.400 -0.108 0.000 2.062 109 K HA -0.036 4.282 4.320 -0.002 0.000 0.205 109 K C 0.826 177.377 176.600 -0.081 0.000 1.051 109 K CA 0.941 57.174 56.287 -0.091 0.000 0.941 109 K CB 0.286 32.748 32.500 -0.063 0.000 0.719 109 K HN 0.397 nan 8.250 nan 0.000 0.440 110 R N 1.345 121.805 120.500 -0.067 0.000 2.476 110 R HA 0.293 4.632 4.340 -0.002 0.000 0.305 110 R C -2.914 173.357 176.300 -0.048 0.000 0.965 110 R CA -2.380 53.689 56.100 -0.050 0.000 0.867 110 R CB 1.408 31.688 30.300 -0.033 0.000 1.176 110 R HN -0.089 nan 8.270 nan 0.000 0.447 111 P HA -0.048 nan 4.420 nan 0.000 0.258 111 P C -0.172 177.122 177.300 -0.011 0.000 1.172 111 P CA 0.055 63.135 63.100 -0.033 0.000 0.762 111 P CB 0.137 31.825 31.700 -0.020 0.000 0.764 112 I N 2.904 123.473 120.570 -0.001 0.000 2.754 112 I HA 0.002 4.171 4.170 -0.002 0.000 0.285 112 I C 1.120 177.252 176.117 0.025 0.000 1.166 112 I CA 0.034 61.342 61.300 0.014 0.000 1.417 112 I CB -0.059 37.957 38.000 0.026 0.000 1.382 112 I HN 0.347 nan 8.210 nan 0.000 0.588 113 E N 5.372 125.587 120.200 0.025 0.000 2.115 113 E HA 0.253 4.601 4.350 -0.002 0.000 0.282 113 E C -0.879 175.751 176.600 0.049 0.000 0.987 113 E CA -0.948 55.472 56.400 0.033 0.000 0.797 113 E CB 0.789 30.504 29.700 0.024 0.000 1.086 113 E HN 0.309 nan 8.360 nan 0.000 0.397 114 L N 3.212 124.476 121.223 0.068 0.000 2.516 114 L HA -0.043 4.296 4.340 -0.002 0.000 0.288 114 L C 0.540 177.463 176.870 0.089 0.000 1.246 114 L CA 1.039 55.939 54.840 0.100 0.000 0.844 114 L CB 0.610 42.752 42.059 0.138 0.000 1.106 114 L HN 0.716 nan 8.230 nan 0.000 0.509 115 S N -0.252 115.511 115.700 0.105 0.000 2.929 115 S HA 0.410 4.879 4.470 -0.002 0.000 0.311 115 S C 0.015 174.666 174.600 0.086 0.000 1.213 115 S CA -0.605 57.656 58.200 0.101 0.000 0.908 115 S CB 0.541 63.814 63.200 0.121 0.000 1.287 115 S HN 0.457 nan 8.310 nan 0.000 0.594 116 D N -0.366 120.105 120.400 0.117 0.000 2.340 116 D HA 0.253 4.891 4.640 -0.002 0.000 0.220 116 D C -0.187 175.923 176.300 -0.317 0.000 1.039 116 D CA 0.657 54.598 54.000 -0.099 0.000 0.866 116 D CB -0.094 40.614 40.800 -0.154 0.000 0.913 116 D HN 0.479 nan 8.370 nan 0.000 0.523 117 Y N -0.452 119.803 120.300 -0.076 0.000 2.588 117 Y HA 0.422 4.971 4.550 -0.002 0.000 0.247 117 Y C 0.008 175.866 175.900 -0.071 0.000 1.157 117 Y CA -0.416 57.628 58.100 -0.094 0.000 1.215 117 Y CB 0.817 39.225 38.460 -0.087 0.000 1.245 117 Y HN -0.165 nan 8.280 nan 0.000 0.534 118 I N 0.524 121.159 120.570 0.108 0.000 2.531 118 I HA 0.282 4.451 4.170 -0.002 0.000 0.283 118 I C -1.453 174.762 176.117 0.162 0.000 1.083 118 I CA -0.495 60.865 61.300 0.099 0.000 1.071 118 I CB 1.686 39.745 38.000 0.099 0.000 1.210 118 I HN 0.029 nan 8.210 nan 0.000 0.450 119 H N 6.847 125.934 119.070 0.029 0.000 3.087 119 H HA 0.438 4.992 4.556 -0.003 0.000 0.348 119 H C -2.957 172.515 175.328 0.240 0.000 1.092 119 H CA -1.349 54.756 56.048 0.095 0.000 1.285 119 H CB 2.977 32.769 29.762 0.052 0.000 1.875 119 H HN 0.169 nan 8.280 nan 0.000 0.512 120 P HA -0.022 nan 4.420 nan 0.000 0.266 120 P C -0.670 176.656 177.300 0.044 0.000 1.195 120 P CA -0.010 63.049 63.100 -0.067 0.000 0.768 120 P CB 0.700 32.296 31.700 -0.174 0.000 0.838 121 V N 4.477 124.428 119.914 0.063 0.000 2.743 121 V HA 0.195 4.314 4.120 -0.002 0.000 0.301 121 V C -0.161 175.800 176.094 -0.222 0.000 1.057 121 V CA -0.341 61.805 62.300 -0.257 0.000 1.006 121 V CB 1.061 32.541 31.823 -0.573 0.000 1.024 121 V HN 0.668 nan 8.190 nan 0.000 0.473 122 C N 5.919 125.018 119.300 -0.335 0.000 2.401 122 C HA 0.484 4.943 4.460 -0.002 0.000 0.365 122 C C 0.287 175.157 174.990 -0.200 0.000 1.250 122 C CA -0.977 57.827 59.018 -0.357 0.000 2.131 122 C CB 0.007 27.281 27.740 -0.778 0.000 2.445 122 C HN 0.698 nan 8.230 nan 0.000 0.550 123 L N 5.216 126.408 121.223 -0.051 0.000 2.395 123 L HA 0.359 4.698 4.340 -0.002 0.000 0.269 123 L C -1.674 175.378 176.870 0.303 0.000 1.133 123 L CA -1.174 53.731 54.840 0.108 0.000 0.812 123 L CB 0.916 43.024 42.059 0.082 0.000 1.125 123 L HN 0.467 nan 8.230 nan 0.000 0.452 124 P HA 0.099 nan 4.420 nan 0.000 0.275 124 P C -1.652 175.870 177.300 0.371 0.000 1.228 124 P CA -0.375 62.961 63.100 0.394 0.000 0.786 124 P CB 0.975 32.828 31.700 0.255 0.000 0.927 125 D N 1.415 121.908 120.400 0.155 0.000 2.299 125 D HA 0.171 4.809 4.640 -0.002 0.000 0.243 125 D C 0.738 176.948 176.300 -0.151 0.000 0.982 125 D CA -0.768 53.331 54.000 0.164 0.000 0.924 125 D CB 1.906 42.779 40.800 0.122 0.000 1.238 125 D HN 0.194 nan 8.370 nan 0.000 0.484 126 K N -0.292 120.059 120.400 -0.081 0.000 2.077 126 K HA -0.268 4.051 4.320 -0.002 0.000 0.213 126 K C 1.917 178.339 176.600 -0.297 0.000 1.051 126 K CA 1.649 57.752 56.287 -0.307 0.000 0.929 126 K CB -0.163 32.337 32.500 -0.002 0.000 0.715 126 K HN 0.476 nan 8.250 nan 0.000 0.451 127 Q N 1.304 120.995 119.800 -0.181 0.000 1.948 127 Q HA -0.105 4.234 4.340 -0.002 0.000 0.205 127 Q C 0.103 175.945 176.000 -0.263 0.000 0.992 127 Q CA 1.650 57.349 55.803 -0.174 0.000 0.849 127 Q CB -0.668 27.999 28.738 -0.119 0.000 0.918 127 Q HN 0.229 nan 8.270 nan 0.000 0.421 128 T N 2.457 116.810 114.554 -0.334 0.000 2.738 128 T HA 0.177 4.526 4.350 -0.002 0.000 0.277 128 T C 1.023 175.451 174.700 -0.453 0.000 0.981 128 T CA 0.784 62.599 62.100 -0.475 0.000 1.211 128 T CB 0.115 68.487 68.868 -0.827 0.000 0.932 128 T HN 0.492 nan 8.240 nan 0.000 0.522 129 L N 0.781 121.842 121.223 -0.270 0.000 1.988 129 L HA -0.156 4.183 4.340 -0.002 0.000 0.496 129 L C 0.455 177.213 176.870 -0.185 0.000 0.715 129 L CA 0.286 55.000 54.840 -0.210 0.000 3.243 129 L CB -0.894 41.000 42.059 -0.275 0.000 0.660 129 L HN 0.440 nan 8.230 nan 0.000 0.775 130 L N 3.710 124.700 121.223 -0.388 0.000 2.546 130 L HA 0.065 4.404 4.340 -0.002 0.000 0.272 130 L C -0.247 176.331 176.870 -0.487 0.000 1.327 130 L CA 1.494 56.095 54.840 -0.399 0.000 1.199 130 L CB -1.736 40.096 42.059 -0.377 0.000 1.401 130 L HN 0.219 nan 8.230 nan 0.000 0.440 131 H N 0.839 119.857 119.070 -0.086 0.000 2.840 131 H HA 0.377 4.932 4.556 -0.002 0.000 0.340 131 H C 0.206 175.222 175.328 -0.520 0.000 1.004 131 H CA -1.141 54.721 56.048 -0.309 0.000 1.288 131 H CB 1.728 31.246 29.762 -0.407 0.000 1.607 131 H HN 0.425 nan 8.280 nan 0.000 0.522 132 A N 1.627 124.298 122.820 -0.247 0.000 2.600 132 A HA 0.317 4.636 4.320 -0.002 0.000 0.244 132 A C 1.511 178.877 177.584 -0.363 0.000 1.016 132 A CA 1.577 53.458 52.037 -0.261 0.000 0.778 132 A CB -0.615 18.263 19.000 -0.204 0.000 0.920 132 A HN 1.215 nan 8.150 nan 0.000 0.513 133 G N 1.711 110.370 108.800 -0.234 0.000 2.313 133 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.215 133 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.215 133 G C 0.024 174.932 174.900 0.012 0.000 1.023 133 G CA 0.005 45.009 45.100 -0.160 0.000 0.626 133 G HN 0.787 nan 8.290 nan 0.000 0.503 134 F N 3.138 123.065 119.950 -0.040 0.000 2.467 134 F HA 0.500 5.026 4.527 -0.002 0.000 0.362 134 F C 1.107 176.879 175.800 -0.047 0.000 1.090 134 F CA -0.737 57.233 58.000 -0.049 0.000 1.202 134 F CB 0.781 39.742 39.000 -0.065 0.000 1.113 134 F HN 0.004 nan 8.300 nan 0.000 0.541 135 K N 2.276 122.768 120.400 0.153 0.000 2.205 135 K HA 0.550 4.869 4.320 -0.002 0.000 0.279 135 K C 0.618 177.216 176.600 -0.005 0.000 1.027 135 K CA -0.437 55.892 56.287 0.069 0.000 0.932 135 K CB 1.227 33.754 32.500 0.045 0.000 1.032 135 K HN 0.802 nan 8.250 nan 0.000 0.466 136 G N 1.572 110.331 108.800 -0.068 0.000 2.642 136 G HA2 0.445 4.404 3.960 -0.002 0.000 0.291 136 G HA3 0.445 4.404 3.960 -0.002 0.000 0.291 136 G C -1.055 173.575 174.900 -0.450 0.000 1.345 136 G CA -0.564 44.201 45.100 -0.558 0.000 1.043 136 G HN 0.531 nan 8.290 nan 0.000 0.528 137 R N -1.098 119.080 120.500 -0.537 0.000 2.575 137 R HA 0.577 4.916 4.340 -0.002 0.000 0.293 137 R C -1.632 174.600 176.300 -0.113 0.000 0.983 137 R CA -0.428 55.580 56.100 -0.154 0.000 0.887 137 R CB 2.111 32.452 30.300 0.067 0.000 1.184 137 R HN 0.329 nan 8.270 nan 0.000 0.445 138 V N 2.862 122.818 119.914 0.069 0.000 2.604 138 V HA 0.562 4.680 4.120 -0.002 0.000 0.305 138 V C -0.328 175.821 176.094 0.092 0.000 1.043 138 V CA -0.712 61.696 62.300 0.181 0.000 0.888 138 V CB 1.949 33.969 31.823 0.329 0.000 0.995 138 V HN 0.974 nan 8.190 nan 0.000 0.429 139 T N 0.491 115.081 114.554 0.061 0.000 2.906 139 T HA 0.971 5.320 4.350 -0.002 0.000 0.295 139 T C -0.072 174.551 174.700 -0.127 0.000 1.061 139 T CA -0.441 61.618 62.100 -0.068 0.000 1.000 139 T CB 2.153 70.956 68.868 -0.109 0.000 1.103 139 T HN 1.455 nan 8.240 nan 0.000 0.486 140 G N -0.414 108.199 108.800 -0.311 0.000 2.325 140 G HA2 0.380 4.338 3.960 -0.002 0.000 0.297 140 G HA3 0.380 4.338 3.960 -0.002 0.000 0.297 140 G C -1.203 173.489 174.900 -0.347 0.000 1.448 140 G CA -0.860 44.051 45.100 -0.314 0.000 0.838 140 G HN 0.670 nan 8.290 nan 0.000 0.579 141 W N 0.825 122.146 121.300 0.036 0.000 3.127 141 W HA 0.336 4.995 4.660 -0.002 0.000 0.344 141 W C 1.348 177.875 176.519 0.013 0.000 1.151 141 W CA -0.059 57.297 57.345 0.018 0.000 1.765 141 W CB 0.659 30.128 29.460 0.016 0.000 1.085 141 W HN 0.891 nan 8.180 nan 0.000 0.596 142 G N 1.832 110.750 108.800 0.197 0.000 2.680 142 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.274 142 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.274 142 G C 0.328 175.286 174.900 0.098 0.000 1.292 142 G CA -0.273 44.904 45.100 0.128 0.000 1.007 142 G HN -0.055 nan 8.290 nan 0.000 0.578 143 N N 0.400 119.144 118.700 0.074 0.000 2.301 143 N HA -0.027 4.712 4.740 -0.002 0.000 0.267 143 N C 1.651 177.193 175.510 0.054 0.000 1.304 143 N CA -0.075 53.010 53.050 0.058 0.000 0.851 143 N CB 0.619 39.135 38.487 0.048 0.000 1.070 143 N HN 0.368 nan 8.380 nan 0.000 0.483 144 R N 1.946 122.476 120.500 0.051 0.000 2.303 144 R HA -0.108 4.231 4.340 -0.002 0.000 0.225 144 R C 0.368 176.691 176.300 0.038 0.000 1.114 144 R CA 1.085 57.212 56.100 0.044 0.000 1.007 144 R CB -0.328 29.995 30.300 0.040 0.000 0.861 144 R HN 0.749 nan 8.270 nan 0.000 0.471 145 R N -1.781 118.741 120.500 0.037 0.000 2.979 145 R HA 0.242 4.581 4.340 -0.002 0.000 0.286 145 R C -1.330 174.989 176.300 0.032 0.000 0.972 145 R CA -0.847 55.273 56.100 0.032 0.000 0.828 145 R CB 0.837 31.153 30.300 0.027 0.000 1.368 145 R HN -0.136 nan 8.270 nan 0.000 0.511 146 E N 0.819 121.036 120.200 0.029 0.000 2.313 146 E HA 0.274 4.622 4.350 -0.002 0.000 0.272 146 E C -0.509 176.106 176.600 0.024 0.000 1.038 146 E CA -0.441 55.976 56.400 0.028 0.000 0.863 146 E CB 1.491 31.207 29.700 0.028 0.000 1.060 146 E HN 0.428 nan 8.360 nan 0.000 0.402 151 Q N 2.723 122.553 119.800 0.050 0.000 2.465 151 Q HA 0.513 4.851 4.340 -0.002 0.000 0.237 151 Q C -2.610 173.440 176.000 0.083 0.000 1.051 151 Q CA -1.511 54.332 55.803 0.066 0.000 0.874 151 Q CB 1.437 30.202 28.738 0.046 0.000 1.207 151 Q HN 0.423 nan 8.270 nan 0.000 0.508 152 P HA -0.085 nan 4.420 nan 0.000 0.264 152 P C 0.527 177.921 177.300 0.157 0.000 1.179 152 P CA 0.480 63.658 63.100 0.130 0.000 0.763 152 P CB 0.816 32.607 31.700 0.152 0.000 0.806 153 S N 0.827 116.593 115.700 0.110 0.000 2.341 153 S HA 0.026 4.494 4.470 -0.002 0.000 0.216 153 S C 0.856 175.524 174.600 0.114 0.000 1.034 153 S CA 0.424 58.678 58.200 0.092 0.000 0.964 153 S CB -0.266 62.967 63.200 0.055 0.000 0.882 153 S HN 0.244 nan 8.310 nan 0.000 0.469 154 V N 2.348 122.295 119.914 0.056 0.000 2.713 154 V HA 0.428 4.546 4.120 -0.002 0.000 0.307 154 V C -0.090 175.964 176.094 -0.068 0.000 1.052 154 V CA -1.111 61.136 62.300 -0.089 0.000 0.967 154 V CB 1.614 33.301 31.823 -0.227 0.000 1.019 154 V HN 0.517 nan 8.190 nan 0.000 0.459 155 L N 4.214 125.314 121.223 -0.205 0.000 2.601 155 L HA 0.095 4.434 4.340 -0.002 0.000 0.277 155 L C 0.291 176.940 176.870 -0.367 0.000 1.219 155 L CA 0.848 55.366 54.840 -0.537 0.000 0.915 155 L CB 0.175 41.947 42.059 -0.479 0.000 1.160 155 L HN 0.609 nan 8.230 nan 0.000 0.494 156 Q N 3.989 123.565 119.800 -0.372 0.000 2.227 156 Q HA 0.531 4.870 4.340 -0.002 0.000 0.245 156 Q C -0.829 175.072 176.000 -0.166 0.000 0.926 156 Q CA -0.420 55.271 55.803 -0.186 0.000 0.895 156 Q CB 2.257 30.927 28.738 -0.113 0.000 1.230 156 Q HN 0.597 nan 8.270 nan 0.000 0.450 157 V N 0.944 120.812 119.914 -0.076 0.000 3.007 157 V HA 0.774 4.893 4.120 -0.002 0.000 0.311 157 V C -1.576 174.528 176.094 0.017 0.000 1.120 157 V CA -0.682 61.596 62.300 -0.038 0.000 0.980 157 V CB 2.456 34.259 31.823 -0.034 0.000 1.033 157 V HN 0.517 nan 8.190 nan 0.000 0.429 158 V N 5.199 125.144 119.914 0.051 0.000 2.882 158 V HA 0.553 4.671 4.120 -0.002 0.000 0.295 158 V C -1.098 175.064 176.094 0.113 0.000 1.273 158 V CA -0.653 61.704 62.300 0.095 0.000 0.949 158 V CB 2.539 34.434 31.823 0.119 0.000 1.071 158 V HN 1.084 nan 8.190 nan 0.000 0.432 159 N N 6.122 124.897 118.700 0.124 0.000 2.455 159 N HA 0.746 5.485 4.740 -0.002 0.000 0.280 159 N C -1.069 174.511 175.510 0.117 0.000 1.055 159 N CA -0.326 52.786 53.050 0.104 0.000 0.961 159 N CB 1.439 39.987 38.487 0.103 0.000 1.121 159 N HN 0.581 nan 8.380 nan 0.000 0.476 160 L N 2.736 124.015 121.223 0.092 0.000 2.362 160 L HA 0.637 4.975 4.340 -0.002 0.000 0.271 160 L C -2.361 174.493 176.870 -0.026 0.000 1.002 160 L CA -2.082 52.758 54.840 0.001 0.000 0.818 160 L CB 2.529 44.684 42.059 0.160 0.000 1.298 160 L HN 0.345 nan 8.230 nan 0.000 0.420 161 P HA 0.259 nan 4.420 nan 0.000 0.290 161 P C -0.750 176.486 177.300 -0.106 0.000 1.276 161 P CA -0.471 62.550 63.100 -0.132 0.000 0.808 161 P CB 1.347 32.917 31.700 -0.216 0.000 0.966 162 L N 3.007 124.197 121.223 -0.056 0.000 2.461 162 L HA 0.253 4.592 4.340 -0.002 0.000 0.272 162 L C 1.040 177.799 176.870 -0.185 0.000 1.197 162 L CA -0.255 54.506 54.840 -0.131 0.000 0.836 162 L CB 0.607 42.581 42.059 -0.141 0.000 1.105 162 L HN 0.265 nan 8.230 nan 0.000 0.477 163 V N 0.140 119.908 119.914 -0.243 0.000 2.864 163 V HA 0.449 4.567 4.120 -0.002 0.000 0.314 163 V C -0.210 175.737 176.094 -0.245 0.000 1.073 163 V CA -0.994 61.129 62.300 -0.296 0.000 0.956 163 V CB 1.900 33.398 31.823 -0.542 0.000 1.023 163 V HN 0.778 nan 8.190 nan 0.000 0.435 164 E N 3.350 123.427 120.200 -0.206 0.000 2.452 164 E HA -0.026 4.322 4.350 -0.002 0.000 0.261 164 E C 0.799 177.326 176.600 -0.121 0.000 0.987 164 E CA 0.038 56.354 56.400 -0.139 0.000 0.926 164 E CB 0.914 30.546 29.700 -0.113 0.000 0.934 164 E HN 0.844 nan 8.360 nan 0.000 0.452 165 R N 3.230 123.694 120.500 -0.060 0.000 2.096 165 R HA -0.149 4.189 4.340 -0.002 0.000 0.240 165 R C -0.828 175.471 176.300 -0.001 0.000 1.139 165 R CA 1.934 58.028 56.100 -0.010 0.000 0.952 165 R CB -1.090 29.230 30.300 0.034 0.000 0.854 165 R HN 0.382 nan 8.270 nan 0.000 0.436 166 P HA -0.161 nan 4.420 nan 0.000 0.214 166 P C 1.386 178.686 177.300 -0.001 0.000 1.163 166 P CA 1.345 64.448 63.100 0.004 0.000 0.883 166 P CB -0.040 31.657 31.700 -0.006 0.000 0.788 167 V N -0.283 119.602 119.914 -0.047 0.000 2.252 167 V HA -0.348 3.771 4.120 -0.002 0.000 0.249 167 V C 2.591 178.648 176.094 -0.063 0.000 1.056 167 V CA 2.311 64.570 62.300 -0.069 0.000 1.022 167 V CB -1.659 30.062 31.823 -0.170 0.000 0.641 167 V HN 0.224 nan 8.190 nan 0.000 0.445 168 c N -0.134 118.391 118.600 -0.125 0.000 2.393 168 c HA -0.202 4.366 4.570 -0.002 0.000 0.276 168 c C 2.745 176.953 174.090 0.198 0.000 1.215 168 c CA 1.238 57.536 56.329 -0.052 0.000 1.743 168 c CB -1.140 41.320 42.510 -0.084 0.000 2.044 168 c HN 0.551 nan 8.230 nan 0.000 0.464 169 K N 1.141 121.641 120.400 0.167 0.000 2.097 169 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 169 K C 2.206 178.899 176.600 0.155 0.000 1.049 169 K CA 1.582 57.978 56.287 0.182 0.000 0.933 169 K CB -0.354 32.219 32.500 0.122 0.000 0.717 169 K HN 0.529 nan 8.250 nan 0.000 0.442 170 A N 1.621 124.513 122.820 0.120 0.000 2.015 170 A HA -0.098 4.220 4.320 -0.002 0.000 0.219 170 A C 1.890 179.556 177.584 0.137 0.000 1.163 170 A CA 1.550 53.651 52.037 0.107 0.000 0.646 170 A CB -0.330 18.718 19.000 0.080 0.000 0.806 170 A HN 0.333 nan 8.150 nan 0.000 0.448 171 S N -0.913 114.901 115.700 0.190 0.000 2.859 171 S HA 0.369 4.837 4.470 -0.002 0.000 0.245 171 S C 0.186 174.928 174.600 0.238 0.000 1.008 171 S CA 0.502 58.835 58.200 0.222 0.000 1.089 171 S CB -0.748 62.643 63.200 0.318 0.000 0.798 171 S HN 0.551 nan 8.310 nan 0.000 0.477 172 T N -0.002 114.673 114.554 0.202 0.000 3.033 172 T HA 0.281 4.629 4.350 -0.002 0.000 0.362 172 T C 0.154 174.931 174.700 0.129 0.000 1.723 172 T CA -0.777 61.440 62.100 0.195 0.000 1.110 172 T CB 0.834 69.883 68.868 0.301 0.000 1.515 172 T HN 0.210 nan 8.240 nan 0.000 0.484 173 R N 1.920 122.472 120.500 0.086 0.000 2.193 173 R HA 0.224 4.563 4.340 -0.002 0.000 0.213 173 R C 0.998 177.304 176.300 0.010 0.000 1.055 173 R CA 0.382 56.506 56.100 0.040 0.000 0.995 173 R CB -0.066 30.245 30.300 0.018 0.000 0.893 173 R HN 0.564 nan 8.270 nan 0.000 0.459 174 I N 2.475 123.047 120.570 0.004 0.000 2.648 174 I HA -0.034 4.135 4.170 -0.002 0.000 0.284 174 I C 1.026 177.112 176.117 -0.052 0.000 1.153 174 I CA -0.035 61.211 61.300 -0.089 0.000 1.426 174 I CB 0.354 38.204 38.000 -0.250 0.000 1.381 174 I HN -0.017 nan 8.210 nan 0.000 0.571 175 R N 5.917 126.359 120.500 -0.096 0.000 2.435 175 R HA 0.150 4.488 4.340 -0.002 0.000 0.325 175 R C -0.762 175.521 176.300 -0.027 0.000 1.149 175 R CA -0.520 55.547 56.100 -0.054 0.000 0.995 175 R CB -0.087 30.165 30.300 -0.080 0.000 1.008 175 R HN 0.362 nan 8.270 nan 0.000 0.470 176 I N 4.138 124.735 120.570 0.047 0.000 2.496 176 I HA 0.035 4.204 4.170 -0.002 0.000 0.285 176 I C 0.854 177.031 176.117 0.100 0.000 1.080 176 I CA 0.563 61.930 61.300 0.111 0.000 1.404 176 I CB 1.472 39.597 38.000 0.208 0.000 1.403 176 I HN 0.656 nan 8.210 nan 0.000 0.539 177 T N 0.895 115.517 114.554 0.114 0.000 2.940 177 T HA 0.334 4.683 4.350 -0.002 0.000 0.288 177 T C 0.679 175.464 174.700 0.141 0.000 1.033 177 T CA -0.790 61.365 62.100 0.091 0.000 1.033 177 T CB 1.306 70.205 68.868 0.051 0.000 1.079 177 T HN 0.500 nan 8.240 nan 0.000 0.496 178 D N 0.972 121.440 120.400 0.113 0.000 2.354 178 D HA -0.084 4.555 4.640 -0.002 0.000 0.216 178 D C 0.806 177.215 176.300 0.182 0.000 0.970 178 D CA 0.760 54.843 54.000 0.138 0.000 0.905 178 D CB -0.050 40.798 40.800 0.080 0.000 0.903 178 D HN 0.498 nan 8.370 nan 0.000 0.508 179 N N 0.512 119.313 118.700 0.169 0.000 2.362 179 N HA 0.048 4.787 4.740 -0.002 0.000 0.211 179 N C 0.316 176.020 175.510 0.324 0.000 1.170 179 N CA 0.154 53.329 53.050 0.208 0.000 0.828 179 N CB 0.147 38.702 38.487 0.114 0.000 1.034 179 N HN 0.433 nan 8.380 nan 0.000 0.475 180 M N -1.684 118.143 119.600 0.378 0.000 2.426 180 M HA 0.449 4.928 4.480 -0.002 0.000 0.289 180 M C -1.596 174.926 176.300 0.371 0.000 1.168 180 M CA -0.991 54.511 55.300 0.338 0.000 0.933 180 M CB 1.615 34.410 32.600 0.324 0.000 1.750 180 M HN -0.154 nan 8.290 nan 0.000 0.494 181 F N 0.984 121.006 119.950 0.121 0.000 2.697 181 F HA 1.004 5.530 4.527 -0.002 0.000 0.386 181 F C -0.538 175.159 175.800 -0.171 0.000 1.154 181 F CA -0.949 57.025 58.000 -0.045 0.000 1.108 181 F CB 0.894 39.755 39.000 -0.232 0.000 1.429 181 F HN 1.077 nan 8.300 nan 0.000 0.509 182 c N 0.764 119.276 118.600 -0.147 0.000 3.170 182 c HA 0.971 5.540 4.570 -0.002 0.000 0.319 182 c C -1.065 172.813 174.090 -0.353 0.000 1.260 182 c CA -0.164 55.840 56.329 -0.542 0.000 1.374 182 c CB 0.803 42.631 42.510 -1.137 0.000 1.739 182 c HN 1.575 nan 8.230 nan 0.000 0.479 183 A N 1.896 124.532 122.820 -0.307 0.000 2.574 183 A HA 0.785 5.103 4.320 -0.002 0.000 0.297 183 A C -1.475 176.106 177.584 -0.005 0.000 1.062 183 A CA -0.532 51.370 52.037 -0.224 0.000 0.686 183 A CB 0.689 19.475 19.000 -0.356 0.000 1.285 183 A HN 1.014 nan 8.150 nan 0.000 0.403 184 Y N 0.633 121.039 120.300 0.177 0.000 2.357 184 Y HA 0.299 4.848 4.550 -0.002 0.000 0.340 184 Y C 1.399 177.419 175.900 0.200 0.000 1.260 184 Y CA 0.417 58.609 58.100 0.152 0.000 1.425 184 Y CB 0.782 39.290 38.460 0.079 0.000 1.326 184 Y HN 0.735 nan 8.280 nan 0.000 0.580 185 K N 0.536 121.148 120.400 0.353 0.000 2.379 185 K HA 0.095 4.414 4.320 -0.002 0.000 0.194 185 K C -0.336 176.350 176.600 0.142 0.000 1.031 185 K CA 0.071 56.519 56.287 0.268 0.000 1.037 185 K CB -0.005 32.625 32.500 0.217 0.000 0.824 185 K HN 0.494 nan 8.250 nan 0.000 0.516 186 K N 0.443 120.654 120.400 -0.315 0.000 7.154 186 K HA -0.282 4.037 4.320 -0.002 0.000 0.575 186 K C -0.710 175.527 176.600 -0.606 0.000 2.583 186 K CA 1.046 56.979 56.287 -0.590 0.000 2.027 186 K CB 0.114 31.968 32.500 -1.078 0.000 2.075 186 K HN 0.153 nan 8.250 nan 0.000 0.267 187 R N -0.025 120.240 120.500 -0.391 0.000 2.947 187 R HA 0.816 5.154 4.340 -0.002 0.000 0.253 187 R C -0.342 176.032 176.300 0.122 0.000 1.208 187 R CA -0.829 55.229 56.100 -0.070 0.000 1.012 187 R CB 2.100 32.383 30.300 -0.029 0.000 1.267 187 R HN 0.853 nan 8.270 nan 0.000 0.473 188 G N 0.499 109.404 108.800 0.176 0.000 2.317 188 G HA2 0.309 4.267 3.960 -0.002 0.000 0.445 188 G HA3 0.309 4.267 3.960 -0.002 0.000 0.445 188 G C -2.132 172.876 174.900 0.179 0.000 1.486 188 G CA -0.523 44.689 45.100 0.187 0.000 0.991 188 G HN 0.641 nan 8.290 nan 0.000 0.660 189 D N -1.019 119.467 120.400 0.143 0.000 2.898 189 D HA 0.650 5.288 4.640 -0.002 0.000 0.254 189 D C 0.302 176.668 176.300 0.110 0.000 1.107 189 D CA 0.760 54.838 54.000 0.130 0.000 0.729 189 D CB 1.141 41.993 40.800 0.085 0.000 1.734 189 D HN 1.362 nan 8.370 nan 0.000 0.452 190 A N 1.002 123.893 122.820 0.118 0.000 2.292 190 A HA 0.695 5.013 4.320 -0.002 0.000 0.265 190 A C 0.185 177.799 177.584 0.049 0.000 1.133 190 A CA 0.124 52.213 52.037 0.086 0.000 0.807 190 A CB 0.523 19.561 19.000 0.063 0.000 1.102 190 A HN 0.943 nan 8.150 nan 0.000 0.502 191 c N -1.342 117.286 118.600 0.047 0.000 3.311 191 c HA 0.486 5.054 4.570 -0.002 0.000 0.325 191 c C -0.584 173.543 174.090 0.061 0.000 1.352 191 c CA -0.733 55.625 56.329 0.048 0.000 1.308 191 c CB 0.526 43.068 42.510 0.052 0.000 1.619 191 c HN 1.002 nan 8.230 nan 0.000 0.469 192 E N 1.328 121.569 120.200 0.068 0.000 2.565 192 E HA 0.292 4.641 4.350 -0.002 0.000 0.268 192 E C 1.203 177.854 176.600 0.085 0.000 1.000 192 E CA 1.459 57.912 56.400 0.087 0.000 0.964 192 E CB 0.106 29.850 29.700 0.074 0.000 0.955 192 E HN 1.461 nan 8.360 nan 0.000 0.459 193 G N 3.103 111.960 108.800 0.095 0.000 2.383 193 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.229 193 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.229 193 G C 0.765 175.728 174.900 0.106 0.000 1.089 193 G CA 0.301 45.450 45.100 0.083 0.000 0.640 193 G HN 0.617 nan 8.290 nan 0.000 0.510 194 D N 1.722 122.184 120.400 0.104 0.000 2.312 194 D HA 0.137 4.776 4.640 -0.002 0.000 0.211 194 D C 1.526 177.886 176.300 0.101 0.000 0.964 194 D CA 1.002 55.066 54.000 0.107 0.000 0.877 194 D CB -0.206 40.643 40.800 0.082 0.000 0.924 194 D HN 0.465 nan 8.370 nan 0.000 0.515 195 S N -0.558 115.197 115.700 0.092 0.000 2.599 195 S HA 0.206 4.674 4.470 -0.002 0.000 0.303 195 S C 1.618 176.239 174.600 0.035 0.000 1.267 195 S CA 0.792 59.035 58.200 0.072 0.000 1.055 195 S CB 0.684 63.955 63.200 0.118 0.000 0.790 195 S HN 0.480 nan 8.310 nan 0.000 0.500 196 G N 1.964 110.775 108.800 0.018 0.000 2.234 196 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.260 196 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.260 196 G C 0.435 175.407 174.900 0.120 0.000 0.987 196 G CA 0.042 45.167 45.100 0.042 0.000 0.625 196 G HN 1.176 nan 8.290 nan 0.000 0.532 197 G N 0.652 109.535 108.800 0.139 0.000 2.634 197 G HA2 0.587 4.546 3.960 -0.002 0.000 0.255 197 G HA3 0.587 4.546 3.960 -0.002 0.000 0.255 197 G C -1.991 173.042 174.900 0.222 0.000 1.205 197 G CA -0.213 44.995 45.100 0.180 0.000 0.884 197 G HN 0.368 nan 8.290 nan 0.000 0.549 198 P HA 0.308 nan 4.420 nan 0.000 0.290 198 P C -1.462 176.025 177.300 0.312 0.000 1.275 198 P CA -0.584 62.668 63.100 0.252 0.000 0.841 198 P CB 1.619 33.425 31.700 0.178 0.000 1.042 199 F N 4.782 124.861 119.950 0.216 0.000 2.359 199 F HA 0.343 4.869 4.527 -0.002 0.000 0.369 199 F C -0.509 175.377 175.800 0.143 0.000 1.084 199 F CA -0.805 57.306 58.000 0.185 0.000 1.096 199 F CB 0.450 39.538 39.000 0.146 0.000 1.335 199 F HN 0.133 nan 8.300 nan 0.000 0.457 200 V N 3.865 123.661 119.914 -0.197 0.000 2.834 200 V HA 0.687 4.806 4.120 -0.002 0.000 0.313 200 V C -0.507 175.515 176.094 -0.120 0.000 1.060 200 V CA -0.826 61.423 62.300 -0.084 0.000 0.989 200 V CB 1.986 33.822 31.823 0.021 0.000 1.041 200 V HN 0.726 nan 8.190 nan 0.000 0.459 201 M N 2.645 122.227 119.600 -0.031 0.000 2.386 201 M HA 0.492 4.971 4.480 -0.002 0.000 0.293 201 M C -0.822 175.327 176.300 -0.251 0.000 1.120 201 M CA -0.537 54.676 55.300 -0.146 0.000 0.909 201 M CB 2.541 35.029 32.600 -0.187 0.000 1.661 201 M HN 0.810 nan 8.290 nan 0.000 0.452 202 K N 1.411 121.442 120.400 -0.616 0.000 2.276 202 K HA 0.362 4.680 4.320 -0.002 0.000 0.285 202 K C -0.034 176.250 176.600 -0.527 0.000 1.062 202 K CA -0.065 55.649 56.287 -0.956 0.000 0.918 202 K CB 1.382 32.956 32.500 -1.544 0.000 1.055 202 K HN 0.731 nan 8.250 nan 0.000 0.477 203 S N 3.267 118.749 115.700 -0.363 0.000 3.320 203 S HA -0.052 4.417 4.470 -0.002 0.000 0.185 203 S C 0.275 174.736 174.600 -0.232 0.000 1.028 203 S CA 0.721 58.758 58.200 -0.271 0.000 1.641 203 S CB -0.122 62.957 63.200 -0.201 0.000 0.630 203 S HN 0.996 nan 8.310 nan 0.000 0.555 204 N N 1.583 120.269 118.700 -0.023 0.000 2.300 204 N HA -0.304 4.435 4.740 -0.002 0.000 0.235 204 N C 0.035 175.549 175.510 0.008 0.000 1.305 204 N CA 1.580 54.638 53.050 0.013 0.000 0.781 204 N CB -2.539 35.986 38.487 0.063 0.000 1.217 204 N HN 0.745 nan 8.380 nan 0.000 0.603 205 N N -1.545 117.131 118.700 -0.041 0.000 2.693 205 N HA -0.303 4.436 4.740 -0.002 0.000 0.249 205 N C -0.829 174.656 175.510 -0.042 0.000 1.119 205 N CA 1.488 54.500 53.050 -0.064 0.000 0.717 205 N CB -0.453 38.022 38.487 -0.019 0.000 1.071 205 N HN 0.927 nan 8.380 nan 0.000 0.555 206 R N -1.371 119.111 120.500 -0.030 0.000 2.803 206 R HA 0.559 4.897 4.340 -0.002 0.000 0.276 206 R C -1.110 175.159 176.300 -0.052 0.000 0.978 206 R CA -0.912 55.208 56.100 0.032 0.000 0.939 206 R CB 0.705 31.032 30.300 0.045 0.000 1.179 206 R HN 0.075 nan 8.270 nan 0.000 0.472 207 W N 1.921 123.204 121.300 -0.027 0.000 2.388 207 W HA 0.266 4.925 4.660 -0.002 0.000 0.308 207 W C -0.659 175.695 176.519 -0.274 0.000 1.263 207 W CA 0.017 57.289 57.345 -0.122 0.000 1.286 207 W CB 0.246 29.574 29.460 -0.219 0.000 1.294 207 W HN 0.421 nan 8.180 nan 0.000 0.493 208 Y N 1.494 121.751 120.300 -0.072 0.000 2.387 208 Y HA 0.230 4.778 4.550 -0.002 0.000 0.330 208 Y C 0.480 176.321 175.900 -0.098 0.000 1.133 208 Y CA -1.236 56.806 58.100 -0.096 0.000 1.152 208 Y CB 1.330 39.739 38.460 -0.086 0.000 1.215 208 Y HN 0.300 nan 8.280 nan 0.000 0.466 209 Q N 2.934 122.763 119.800 0.048 0.000 2.296 209 Q HA 0.225 4.564 4.340 -0.002 0.000 0.257 209 Q C -0.070 176.037 176.000 0.178 0.000 0.942 209 Q CA -0.414 55.419 55.803 0.051 0.000 0.939 209 Q CB 0.750 29.493 28.738 0.008 0.000 1.198 209 Q HN 0.771 nan 8.270 nan 0.000 0.429 210 M N 1.802 121.536 119.600 0.224 0.000 2.615 210 M HA 0.299 4.778 4.480 -0.002 0.000 0.262 210 M C 0.674 177.272 176.300 0.497 0.000 1.198 210 M CA 0.639 56.104 55.300 0.276 0.000 1.165 210 M CB 0.362 33.043 32.600 0.135 0.000 1.310 210 M HN 0.613 nan 8.290 nan 0.000 0.494 211 G N 0.209 109.397 108.800 0.647 0.000 2.695 211 G HA2 0.709 4.668 3.960 -0.002 0.000 0.290 211 G HA3 0.709 4.668 3.960 -0.002 0.000 0.290 211 G C -1.516 173.656 174.900 0.454 0.000 1.410 211 G CA -0.583 44.870 45.100 0.589 0.000 0.844 211 G HN 0.111 nan 8.290 nan 0.000 0.478 212 I N 0.857 121.620 120.570 0.322 0.000 2.406 212 I HA 0.248 4.416 4.170 -0.002 0.000 0.290 212 I C 0.137 176.348 176.117 0.157 0.000 0.999 212 I CA -1.022 60.430 61.300 0.254 0.000 1.124 212 I CB 2.186 40.297 38.000 0.186 0.000 1.289 212 I HN 0.121 nan 8.210 nan 0.000 0.441 213 V N 5.547 125.528 119.914 0.111 0.000 2.506 213 V HA -0.077 4.042 4.120 -0.002 0.000 0.296 213 V C 0.886 176.932 176.094 -0.080 0.000 1.004 213 V CA 0.783 62.966 62.300 -0.195 0.000 1.150 213 V CB 0.539 32.312 31.823 -0.083 0.000 0.911 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.499 121.120 115.700 -0.132 0.000 2.860 214 S HA 0.347 4.815 4.470 -0.002 0.000 0.181 214 S C 0.231 175.037 174.600 0.344 0.000 0.763 214 S CA -0.004 58.321 58.200 0.207 0.000 0.829 214 S CB 0.416 63.781 63.200 0.274 0.000 0.793 214 S HN 0.860 nan 8.310 nan 0.000 0.614 215 W N 0.333 121.635 121.300 0.004 0.000 3.505 215 W HA 0.717 5.376 4.660 -0.003 0.000 0.338 215 W C -0.145 176.397 176.519 0.038 0.000 1.159 215 W CA -0.411 56.925 57.345 -0.014 0.000 0.981 215 W CB 0.245 29.666 29.460 -0.065 0.000 1.575 215 W HN 0.709 nan 8.180 nan 0.000 0.608 216 G N 0.083 109.104 108.800 0.368 0.000 2.321 216 G HA2 0.360 4.318 3.960 -0.002 0.000 0.298 216 G HA3 0.360 4.318 3.960 -0.002 0.000 0.298 216 G C -2.155 172.904 174.900 0.265 0.000 1.385 216 G CA -0.922 44.286 45.100 0.180 0.000 0.856 216 G HN 0.524 nan 8.290 nan 0.000 0.584 220 c N 0.444 119.060 118.600 0.027 0.000 3.367 220 c HA 0.687 5.255 4.570 -0.002 0.000 0.314 220 c C 0.003 174.106 174.090 0.021 0.000 2.460 220 c CA -0.508 55.837 56.329 0.027 0.000 1.352 220 c CB -0.974 41.556 42.510 0.035 0.000 2.457 220 c HN 0.630 nan 8.230 nan 0.000 0.531 221 R N 0.474 120.959 120.500 -0.025 0.000 2.858 221 R HA 0.158 4.496 4.340 -0.002 0.000 0.252 221 R C -2.027 174.229 176.300 -0.073 0.000 1.063 221 R CA -0.593 55.487 56.100 -0.033 0.000 0.955 221 R CB 0.959 31.246 30.300 -0.022 0.000 1.259 221 R HN 0.237 nan 8.270 nan 0.000 0.477 222 D N 0.231 120.595 120.400 -0.060 0.000 2.382 222 D HA 0.204 4.843 4.640 -0.002 0.000 0.245 222 D C 1.177 177.408 176.300 -0.115 0.000 1.120 222 D CA 1.748 55.699 54.000 -0.082 0.000 0.890 222 D CB 1.300 42.075 40.800 -0.042 0.000 1.201 222 D HN 0.776 nan 8.370 nan 0.000 0.433 223 G N 1.924 110.611 108.800 -0.189 0.000 2.155 223 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.257 223 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.257 223 G C 0.239 174.988 174.900 -0.251 0.000 0.983 223 G CA 0.310 45.300 45.100 -0.183 0.000 0.676 223 G HN 0.401 nan 8.290 nan 0.000 0.528 224 K N -0.767 119.396 120.400 -0.396 0.000 2.426 224 K HA 0.684 5.003 4.320 -0.002 0.000 0.251 224 K C -1.066 175.230 176.600 -0.507 0.000 0.941 224 K CA -0.681 55.446 56.287 -0.266 0.000 0.808 224 K CB 1.932 34.389 32.500 -0.071 0.000 1.265 224 K HN 0.169 nan 8.250 nan 0.000 0.432 225 Y N -1.152 119.104 120.300 -0.074 0.000 2.536 225 Y HA 0.460 5.009 4.550 -0.002 0.000 0.347 225 Y C 0.889 176.605 175.900 -0.308 0.000 1.000 225 Y CA -1.065 56.919 58.100 -0.193 0.000 1.051 225 Y CB 1.984 40.260 38.460 -0.307 0.000 1.259 225 Y HN 0.697 nan 8.280 nan 0.000 0.468 226 G N 1.238 109.974 108.800 -0.107 0.000 2.444 226 G HA2 0.462 4.420 3.960 -0.002 0.000 0.268 226 G HA3 0.462 4.420 3.960 -0.002 0.000 0.268 226 G C -1.362 173.260 174.900 -0.464 0.000 1.203 226 G CA -0.179 44.786 45.100 -0.225 0.000 0.835 226 G HN 0.347 nan 8.290 nan 0.000 0.543 227 F N 0.000 119.524 119.950 -0.710 0.000 2.470 227 F HA 0.601 5.126 4.527 -0.002 0.000 0.329 227 F C -0.417 174.927 175.800 -0.759 0.000 1.072 227 F CA -0.342 57.209 58.000 -0.747 0.000 0.989 227 F CB 2.023 40.212 39.000 -1.352 0.000 1.193 227 F HN 0.300 nan 8.300 nan 0.000 0.481 228 Y N -0.420 119.519 120.300 -0.601 0.000 2.512 228 Y HA 0.405 4.953 4.550 -0.002 0.000 0.348 228 Y C 0.135 175.781 175.900 -0.424 0.000 0.990 228 Y CA -1.596 56.139 58.100 -0.608 0.000 1.033 228 Y CB 1.451 39.239 38.460 -1.120 0.000 1.259 228 Y HN 0.421 nan 8.280 nan 0.000 0.461 229 T N 2.119 116.687 114.554 0.023 0.000 2.930 229 T HA -0.023 4.326 4.350 -0.002 0.000 0.306 229 T C -0.308 174.534 174.700 0.236 0.000 1.045 229 T CA 0.027 62.222 62.100 0.158 0.000 1.134 229 T CB -0.033 68.951 68.868 0.195 0.000 0.961 229 T HN 0.446 nan 8.240 nan 0.000 0.545 230 H N 3.661 122.896 119.070 0.276 0.000 2.908 230 H HA 0.256 4.810 4.556 -0.002 0.000 0.269 230 H C 1.011 176.543 175.328 0.340 0.000 1.303 230 H CA -0.810 55.503 56.048 0.442 0.000 1.341 230 H CB -0.217 29.784 29.762 0.399 0.000 1.519 230 H HN 0.366 nan 8.280 nan 0.000 0.505 231 V N 5.562 125.820 119.914 0.573 0.000 2.282 231 V HA -0.299 3.819 4.120 -0.002 0.000 0.249 231 V C 2.166 178.489 176.094 0.383 0.000 1.057 231 V CA 2.032 64.583 62.300 0.418 0.000 1.032 231 V CB -0.868 31.166 31.823 0.352 0.000 0.645 231 V HN 0.589 nan 8.190 nan 0.000 0.447 232 F N 1.175 121.346 119.950 0.368 0.000 2.102 232 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 232 F C 2.563 178.402 175.800 0.065 0.000 1.105 232 F CA 1.756 59.871 58.000 0.191 0.000 1.239 232 F CB -0.323 38.780 39.000 0.171 0.000 0.991 232 F HN -0.043 nan 8.300 nan 0.000 0.474 233 R N 0.014 120.459 120.500 -0.092 0.000 2.293 233 R HA -0.060 4.279 4.340 -0.002 0.000 0.219 233 R C 1.443 177.682 176.300 -0.102 0.000 1.091 233 R CA 0.794 56.766 56.100 -0.212 0.000 1.004 233 R CB -0.328 29.821 30.300 -0.251 0.000 0.865 233 R HN 0.385 nan 8.270 nan 0.000 0.469 234 L N -0.068 121.158 121.223 0.005 0.000 2.728 234 L HA 0.161 4.500 4.340 -0.002 0.000 0.238 234 L C 0.816 177.747 176.870 0.101 0.000 1.143 234 L CA -0.050 54.854 54.840 0.107 0.000 0.937 234 L CB 0.197 42.383 42.059 0.213 0.000 1.225 234 L HN 0.011 nan 8.230 nan 0.000 0.507 241 V N 0.316 119.725 119.914 -0.842 0.000 2.725 241 V HA 0.302 4.421 4.120 -0.002 0.000 0.247 241 V C 1.523 177.106 176.094 -0.852 0.000 1.058 241 V CA 0.148 61.898 62.300 -0.916 0.000 1.080 241 V CB -0.438 30.593 31.823 -1.319 0.000 0.713 241 V HN 0.142 nan 8.190 nan 0.000 0.465 242 I N 0.000 119.970 120.570 -1.000 0.000 2.984 242 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 242 I CA 0.000 60.693 61.300 -1.011 0.000 1.566 242 I CB 0.000 37.290 38.000 -1.183 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494