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 2qjy_1_J DATA FIRST_RESID 3 DATA SEQUENCE GIPHDHYEPR TGIEKWLHSR LPIVALAYDT IMIPTPRNLN WMWIWGVVLA DATA SEQUENCE FCLVLQIVTG IVLAMHYTPH VDLAFASVEH IMRNVNGGFM LRYLHANGAS DATA SEQUENCE LFFIAVYLHI FRGLYYGSYK APREVTWIVG MLIYLAMMAT AFMGYVLPWG DATA SEQUENCE QMSFWGATVI TGLFGAIPGI GHSIQTWLLG GPAVDNATLN RFFSLHYLLP DATA SEQUENCE FVIAALVAIH IWAFHSTGNN NPTGVEVRRT SKAEAQKDTV PFWPYFIIKD DATA SEQUENCE VFALAVVLLV FFAIVGFMPN YLGHPDNYIE ANPLRTPAHI VPEWYFLPFY DATA SEQUENCE AILRAFTADV WVVQIANFIS FGIIDAKFFG VLAMFGAILV MALVPWLDTS DATA SEQUENCE PVRSGRYRPM FKIYFWLLAA DFVILTWVGA QQTTFPYDWI SLIASAYWFA DATA SEQUENCE YFLVILPILG AIEKPVAPPA TIEEDFNA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.872 174.900 -0.046 0.000 0.946 3 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 4 I N 3.138 123.684 120.570 -0.040 0.000 2.588 4 I HA 0.324 4.494 4.170 0.000 0.000 0.283 4 I C -2.129 173.882 176.117 -0.177 0.000 1.119 4 I CA -1.906 59.361 61.300 -0.055 0.000 1.419 4 I CB 0.829 38.838 38.000 0.015 0.000 1.394 4 I HN 0.021 nan 8.210 nan 0.000 0.562 5 P HA 0.134 nan 4.420 nan 0.000 0.264 5 P C -1.163 176.108 177.300 -0.049 0.000 1.229 5 P CA 0.546 63.562 63.100 -0.140 0.000 0.780 5 P CB 0.072 31.741 31.700 -0.051 0.000 0.808 6 H N 0.390 119.504 119.070 0.073 0.000 2.984 6 H HA 0.652 5.208 4.556 0.000 0.000 0.277 6 H C -1.185 174.220 175.328 0.129 0.000 1.502 6 H CA -1.072 55.033 56.048 0.095 0.000 1.195 6 H CB 0.580 30.399 29.762 0.096 0.000 1.866 6 H HN 0.199 nan 8.280 nan 0.000 0.594 7 D N -1.157 119.544 120.400 0.503 0.000 2.497 7 D HA 0.245 4.885 4.640 0.000 0.000 0.243 7 D C 0.003 176.564 176.300 0.435 0.000 1.039 7 D CA -0.561 53.692 54.000 0.423 0.000 1.052 7 D CB 1.824 42.775 40.800 0.252 0.000 1.344 7 D HN 0.873 nan 8.370 nan 0.000 0.553 8 H N -2.025 117.211 119.070 0.277 0.000 3.188 8 H HA 0.452 5.008 4.556 0.000 0.000 0.204 8 H C -0.791 174.716 175.328 0.297 0.000 1.565 8 H CA -0.966 55.267 56.048 0.307 0.000 1.695 8 H CB 0.124 30.027 29.762 0.235 0.000 1.392 8 H HN 0.430 nan 8.280 nan 0.000 0.965 9 Y N 0.406 120.561 120.300 -0.241 0.000 2.320 9 Y HA 0.341 4.891 4.550 0.000 0.000 0.324 9 Y C -0.834 174.664 175.900 -0.669 0.000 1.190 9 Y CA -1.040 56.646 58.100 -0.689 0.000 1.215 9 Y CB 1.312 39.543 38.460 -0.382 0.000 1.221 9 Y HN 0.585 nan 8.280 nan 0.000 0.486 10 E N 6.859 126.359 120.200 -1.167 0.000 2.155 10 E HA 0.293 4.644 4.350 0.000 0.000 0.264 10 E C -2.723 173.147 176.600 -1.216 0.000 0.886 10 E CA -2.510 53.306 56.400 -0.972 0.000 0.752 10 E CB 1.506 30.870 29.700 -0.560 0.000 1.133 10 E HN 0.478 nan 8.360 nan 0.000 0.414 11 P HA 0.095 nan 4.420 nan 0.000 0.263 11 P C 0.465 177.562 177.300 -0.338 0.000 1.247 11 P CA -0.002 62.726 63.100 -0.620 0.000 0.876 11 P CB 0.659 32.132 31.700 -0.378 0.000 0.928 12 R N 1.313 121.661 120.500 -0.253 0.000 2.005 12 R HA 0.143 4.483 4.340 0.000 0.000 0.213 12 R C 0.815 177.081 176.300 -0.057 0.000 1.308 12 R CA 0.829 56.845 56.100 -0.140 0.000 1.022 12 R CB -1.387 28.844 30.300 -0.116 0.000 0.883 12 R HN 0.271 nan 8.270 nan 0.000 0.470 13 T N 0.317 114.862 114.554 -0.014 0.000 2.716 13 T HA 0.064 4.414 4.350 0.000 0.000 0.335 13 T C 1.559 176.281 174.700 0.036 0.000 1.081 13 T CA 0.557 62.666 62.100 0.015 0.000 1.073 13 T CB 0.399 69.287 68.868 0.034 0.000 0.993 13 T HN 0.466 nan 8.240 nan 0.000 0.547 14 G N -0.186 108.638 108.800 0.040 0.000 2.394 14 G HA2 -0.070 3.890 3.960 0.000 0.000 0.214 14 G HA3 -0.070 3.890 3.960 0.000 0.000 0.214 14 G C 1.501 176.472 174.900 0.119 0.000 1.176 14 G CA 0.220 45.359 45.100 0.065 0.000 0.786 14 G HN 0.726 nan 8.290 nan 0.000 0.533 15 I N 0.653 121.273 120.570 0.084 0.000 2.264 15 I HA -0.198 3.972 4.170 0.000 0.000 0.248 15 I C 2.715 178.968 176.117 0.227 0.000 1.111 15 I CA 1.293 62.663 61.300 0.116 0.000 1.382 15 I CB -0.285 37.744 38.000 0.048 0.000 1.060 15 I HN 0.266 nan 8.210 nan 0.000 0.418 16 E N 1.026 121.334 120.200 0.179 0.000 2.051 16 E HA -0.220 4.130 4.350 0.000 0.000 0.192 16 E C 2.198 178.949 176.600 0.252 0.000 0.991 16 E CA 1.195 57.730 56.400 0.225 0.000 0.799 16 E CB 0.000 29.812 29.700 0.186 0.000 0.748 16 E HN 0.449 nan 8.360 nan 0.000 0.449 17 K N -0.252 120.257 120.400 0.182 0.000 2.148 17 K HA -0.168 4.152 4.320 0.000 0.000 0.204 17 K C 1.807 178.534 176.600 0.213 0.000 1.050 17 K CA 1.035 57.418 56.287 0.160 0.000 0.942 17 K CB -0.169 32.386 32.500 0.092 0.000 0.724 17 K HN 0.233 nan 8.250 nan 0.000 0.446 18 W N 1.528 122.870 121.300 0.070 0.000 2.379 18 W HA -0.184 4.476 4.660 0.000 0.000 0.307 18 W C 1.807 178.366 176.519 0.067 0.000 1.200 18 W CA 0.854 58.232 57.345 0.056 0.000 1.297 18 W CB -0.319 29.163 29.460 0.037 0.000 1.140 18 W HN -0.044 nan 8.180 nan 0.000 0.507 19 L N 0.341 121.770 121.223 0.343 0.000 2.017 19 L HA -0.231 4.109 4.340 0.000 0.000 0.208 19 L C 2.730 179.612 176.870 0.019 0.000 1.073 19 L CA 2.461 57.400 54.840 0.165 0.000 0.745 19 L CB -1.671 40.554 42.059 0.277 0.000 0.894 19 L HN 0.209 nan 8.230 nan 0.000 0.432 20 H N -0.735 118.370 119.070 0.058 0.000 2.422 20 H HA -0.095 4.462 4.556 0.000 0.000 0.298 20 H C 1.996 177.313 175.328 -0.018 0.000 1.098 20 H CA 1.566 57.650 56.048 0.061 0.000 1.315 20 H CB 0.206 30.070 29.762 0.170 0.000 1.382 20 H HN 0.565 nan 8.280 nan 0.000 0.523 21 S N -0.420 115.289 115.700 0.014 0.000 2.607 21 S HA 0.073 4.543 4.470 0.000 0.000 0.224 21 S C 1.828 176.314 174.600 -0.192 0.000 0.969 21 S CA 0.078 58.242 58.200 -0.060 0.000 0.927 21 S CB 0.245 63.410 63.200 -0.057 0.000 0.772 21 S HN 0.398 nan 8.310 nan 0.000 0.533 22 R N -0.685 119.653 120.500 -0.270 0.000 2.215 22 R HA 0.484 4.825 4.340 0.000 0.000 0.190 22 R C -0.735 175.434 176.300 -0.218 0.000 0.968 22 R CA 0.047 55.972 56.100 -0.293 0.000 1.122 22 R CB 0.206 30.219 30.300 -0.479 0.000 1.151 22 R HN 0.322 nan 8.270 nan 0.000 0.582 23 L N 2.530 123.629 121.223 -0.207 0.000 2.568 23 L HA 0.361 4.701 4.340 0.000 0.000 0.262 23 L C -2.573 174.188 176.870 -0.183 0.000 0.980 23 L CA -1.854 52.888 54.840 -0.163 0.000 0.882 23 L CB 2.080 44.073 42.059 -0.110 0.000 1.198 23 L HN -0.111 nan 8.230 nan 0.000 0.425 24 P HA 0.007 nan 4.420 nan 0.000 0.286 24 P C 1.233 178.439 177.300 -0.158 0.000 1.577 24 P CA 0.385 63.306 63.100 -0.299 0.000 0.805 24 P CB 0.007 31.499 31.700 -0.346 0.000 1.706 25 I N -0.211 120.286 120.570 -0.122 0.000 2.315 25 I HA -0.195 3.975 4.170 0.000 0.000 0.248 25 I C 1.897 177.944 176.117 -0.117 0.000 1.117 25 I CA 1.093 62.334 61.300 -0.098 0.000 1.404 25 I CB 0.183 38.141 38.000 -0.071 0.000 1.071 25 I HN -0.154 nan 8.210 nan 0.000 0.419 26 V N 1.286 121.109 119.914 -0.152 0.000 2.515 26 V HA -0.228 3.892 4.120 0.000 0.000 0.250 26 V C 2.675 178.497 176.094 -0.453 0.000 1.058 26 V CA 1.617 63.760 62.300 -0.262 0.000 1.064 26 V CB -1.068 30.588 31.823 -0.279 0.000 0.675 26 V HN 0.564 nan 8.190 nan 0.000 0.461 27 A N 0.049 122.617 122.820 -0.420 0.000 1.873 27 A HA -0.186 4.135 4.320 0.000 0.000 0.215 27 A C 2.159 179.736 177.584 -0.012 0.000 1.186 27 A CA 2.012 53.886 52.037 -0.271 0.000 0.616 27 A CB -0.580 18.509 19.000 0.149 0.000 0.823 27 A HN 0.441 nan 8.150 nan 0.000 0.442 28 L N -0.124 121.083 121.223 -0.027 0.000 2.012 28 L HA -0.099 4.241 4.340 0.000 0.000 0.210 28 L C 2.688 179.563 176.870 0.009 0.000 1.073 28 L CA 2.266 57.106 54.840 -0.001 0.000 0.748 28 L CB -0.788 41.242 42.059 -0.048 0.000 0.891 28 L HN 0.358 nan 8.230 nan 0.000 0.431 29 A N -1.313 121.493 122.820 -0.023 0.000 1.883 29 A HA -0.312 4.008 4.320 0.000 0.000 0.217 29 A C 2.316 179.923 177.584 0.038 0.000 1.186 29 A CA 1.987 54.019 52.037 -0.008 0.000 0.624 29 A CB -1.291 17.685 19.000 -0.041 0.000 0.822 29 A HN 0.663 nan 8.150 nan 0.000 0.444 30 Y N 1.235 121.479 120.300 -0.093 0.000 2.097 30 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 30 Y C 1.773 177.693 175.900 0.033 0.000 1.152 30 Y CA 2.209 60.285 58.100 -0.040 0.000 1.136 30 Y CB -0.244 38.172 38.460 -0.073 0.000 0.975 30 Y HN 0.350 nan 8.280 nan 0.000 0.498 31 D N -0.849 119.604 120.400 0.088 0.000 2.263 31 D HA -0.130 4.510 4.640 0.000 0.000 0.208 31 D C 1.926 178.220 176.300 -0.010 0.000 0.971 31 D CA 1.629 55.613 54.000 -0.026 0.000 0.867 31 D CB -0.182 40.674 40.800 0.092 0.000 0.929 31 D HN 0.431 nan 8.370 nan 0.000 0.492 32 T N 0.498 115.095 114.554 0.072 0.000 2.901 32 T HA -0.014 4.336 4.350 0.000 0.000 0.252 32 T C 1.874 176.748 174.700 0.289 0.000 1.035 32 T CA -0.033 62.200 62.100 0.221 0.000 1.142 32 T CB 0.092 69.041 68.868 0.136 0.000 0.869 32 T HN 0.029 nan 8.240 nan 0.000 0.442 33 I N 0.904 121.587 120.570 0.189 0.000 2.830 33 I HA 0.095 4.265 4.170 0.000 0.000 0.263 33 I C 1.346 177.630 176.117 0.278 0.000 1.230 33 I CA 1.078 62.556 61.300 0.296 0.000 1.480 33 I CB -0.201 37.860 38.000 0.101 0.000 1.095 33 I HN 0.107 nan 8.210 nan 0.000 0.455 34 M N -0.236 119.375 119.600 0.019 0.000 2.371 34 M HA 0.266 4.746 4.480 0.000 0.000 0.246 34 M C 0.768 177.095 176.300 0.044 0.000 1.103 34 M CA -0.322 54.957 55.300 -0.035 0.000 1.010 34 M CB -0.648 31.684 32.600 -0.446 0.000 1.457 34 M HN 0.072 nan 8.290 nan 0.000 0.486 35 I N 5.078 125.692 120.570 0.073 0.000 2.906 35 I HA -0.040 4.130 4.170 0.000 0.000 0.302 35 I C -1.731 174.465 176.117 0.133 0.000 1.220 35 I CA -0.730 60.596 61.300 0.043 0.000 1.441 35 I CB 0.813 38.735 38.000 -0.130 0.000 1.336 35 I HN -0.015 nan 8.210 nan 0.000 0.565 36 P HA 0.095 nan 4.420 nan 0.000 0.271 36 P C -1.121 176.246 177.300 0.111 0.000 1.233 36 P CA -0.042 63.137 63.100 0.131 0.000 0.764 36 P CB 0.528 32.297 31.700 0.114 0.000 0.825 37 T N 5.965 120.624 114.554 0.174 0.000 2.807 37 T HA 0.377 4.727 4.350 0.000 0.000 0.279 37 T C -2.478 172.293 174.700 0.118 0.000 0.993 37 T CA -1.958 60.233 62.100 0.151 0.000 0.970 37 T CB 0.982 70.032 68.868 0.304 0.000 0.950 37 T HN 0.270 nan 8.240 nan 0.000 0.441 38 P HA 0.025 nan 4.420 nan 0.000 0.261 38 P C 0.448 177.725 177.300 -0.038 0.000 1.165 38 P CA 0.163 63.207 63.100 -0.094 0.000 0.759 38 P CB 0.729 32.320 31.700 -0.181 0.000 0.772 39 R N 2.723 123.124 120.500 -0.164 0.000 2.189 39 R HA -0.105 4.235 4.340 0.000 0.000 0.223 39 R C 1.569 177.768 176.300 -0.169 0.000 1.092 39 R CA 1.238 57.137 56.100 -0.334 0.000 0.989 39 R CB -0.440 29.221 30.300 -1.065 0.000 0.876 39 R HN 0.581 nan 8.270 nan 0.000 0.457 40 N N 1.091 119.728 118.700 -0.105 0.000 2.383 40 N HA -0.029 4.711 4.740 0.000 0.000 0.192 40 N C 0.039 175.425 175.510 -0.206 0.000 1.141 40 N CA 0.123 53.168 53.050 -0.009 0.000 0.851 40 N CB -0.046 38.445 38.487 0.007 0.000 0.976 40 N HN 0.131 nan 8.380 nan 0.000 0.465 41 L N 1.684 122.692 121.223 -0.358 0.000 2.514 41 L HA -0.026 4.315 4.340 0.000 0.000 0.280 41 L C 0.560 177.248 176.870 -0.304 0.000 1.223 41 L CA -0.125 54.277 54.840 -0.731 0.000 0.864 41 L CB -0.132 41.346 42.059 -0.968 0.000 1.118 41 L HN 0.293 nan 8.230 nan 0.000 0.494 42 N N 0.417 118.990 118.700 -0.213 0.000 2.741 42 N HA 0.181 4.921 4.740 0.000 0.000 0.310 42 N C 0.002 175.751 175.510 0.399 0.000 1.295 42 N CA -0.842 52.237 53.050 0.048 0.000 0.893 42 N CB 0.186 38.745 38.487 0.119 0.000 1.247 42 N HN 0.541 nan 8.380 nan 0.000 0.596 43 W N -0.937 120.505 121.300 0.237 0.000 2.874 43 W HA 0.028 4.688 4.660 0.000 0.000 0.242 43 W C 0.734 177.399 176.519 0.243 0.000 1.285 43 W CA -0.265 57.198 57.345 0.196 0.000 1.379 43 W CB 0.036 29.595 29.460 0.165 0.000 1.137 43 W HN 0.303 nan 8.180 nan 0.000 0.683 44 M N -1.617 118.368 119.600 0.641 0.000 2.371 44 M HA 0.034 4.514 4.480 0.000 0.000 0.246 44 M C 0.895 177.449 176.300 0.425 0.000 1.103 44 M CA 0.426 56.091 55.300 0.609 0.000 1.010 44 M CB -0.484 32.457 32.600 0.568 0.000 1.457 44 M HN 0.274 nan 8.290 nan 0.000 0.486 45 W N 0.803 122.205 121.300 0.171 0.000 3.316 45 W HA 0.167 4.827 4.660 0.000 0.000 0.327 45 W C 1.445 177.984 176.519 0.034 0.000 1.232 45 W CA 0.205 57.601 57.345 0.085 0.000 1.805 45 W CB 0.287 29.726 29.460 -0.035 0.000 1.090 45 W HN 0.219 nan 8.180 nan 0.000 0.654 46 I N -4.003 116.582 120.570 0.026 0.000 3.427 46 I HA 0.021 4.192 4.170 0.000 0.000 0.288 46 I C 1.604 177.530 176.117 -0.319 0.000 1.249 46 I CA 0.513 61.694 61.300 -0.199 0.000 1.421 46 I CB -0.632 37.090 38.000 -0.462 0.000 1.086 46 I HN -0.216 nan 8.210 nan 0.000 0.448 47 W N 2.213 123.575 121.300 0.103 0.000 2.465 47 W HA 0.113 4.773 4.660 0.000 0.000 0.268 47 W C 2.553 179.003 176.519 -0.115 0.000 1.242 47 W CA 0.838 58.204 57.345 0.035 0.000 1.248 47 W CB -0.548 28.978 29.460 0.111 0.000 1.118 47 W HN 0.195 nan 8.180 nan 0.000 0.587 48 G N 0.121 108.931 108.800 0.018 0.000 2.408 48 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 48 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 48 G C 1.471 176.378 174.900 0.012 0.000 1.150 48 G CA 1.252 46.270 45.100 -0.137 0.000 0.776 48 G HN 0.157 nan 8.290 nan 0.000 0.542 49 V N 0.425 120.376 119.914 0.061 0.000 2.453 49 V HA -0.113 4.007 4.120 0.000 0.000 0.247 49 V C 2.996 179.135 176.094 0.076 0.000 1.048 49 V CA 1.154 63.513 62.300 0.098 0.000 1.049 49 V CB 0.094 31.987 31.823 0.117 0.000 0.672 49 V HN 0.239 nan 8.190 nan 0.000 0.457 50 V N -0.151 119.786 119.914 0.038 0.000 2.490 50 V HA -0.241 3.879 4.120 0.000 0.000 0.250 50 V C 2.236 178.379 176.094 0.082 0.000 1.061 50 V CA 1.783 64.123 62.300 0.066 0.000 1.064 50 V CB -0.494 31.410 31.823 0.135 0.000 0.670 50 V HN 0.445 nan 8.190 nan 0.000 0.461 51 L N -0.058 121.202 121.223 0.060 0.000 2.072 51 L HA -0.089 4.251 4.340 0.000 0.000 0.205 51 L C 2.730 179.552 176.870 -0.080 0.000 1.079 51 L CA 1.432 56.285 54.840 0.022 0.000 0.752 51 L CB -0.756 41.336 42.059 0.055 0.000 0.906 51 L HN 0.333 nan 8.230 nan 0.000 0.436 52 A N -0.080 122.744 122.820 0.006 0.000 1.902 52 A HA -0.279 4.041 4.320 0.000 0.000 0.217 52 A C 2.189 179.732 177.584 -0.067 0.000 1.181 52 A CA 1.642 53.680 52.037 0.001 0.000 0.623 52 A CB -0.878 18.175 19.000 0.089 0.000 0.818 52 A HN 0.406 nan 8.150 nan 0.000 0.443 53 F N 0.441 120.314 119.950 -0.129 0.000 2.095 53 F HA -0.245 4.282 4.527 0.000 0.000 0.298 53 F C 2.473 178.113 175.800 -0.267 0.000 1.104 53 F CA 1.695 59.609 58.000 -0.144 0.000 1.232 53 F CB -0.721 38.215 39.000 -0.107 0.000 0.987 53 F HN 0.299 nan 8.300 nan 0.000 0.475 54 C N 0.207 119.270 119.300 -0.394 0.000 2.413 54 C HA -0.173 4.288 4.460 0.000 0.000 0.276 54 C C 2.702 177.126 174.990 -0.944 0.000 1.248 54 C CA 1.084 59.655 59.018 -0.744 0.000 1.742 54 C CB -1.511 25.637 27.740 -0.986 0.000 2.017 54 C HN 0.653 nan 8.230 nan 0.000 0.481 55 L N 0.836 121.525 121.223 -0.892 0.000 2.012 55 L HA -0.096 4.244 4.340 0.000 0.000 0.210 55 L C 2.481 179.091 176.870 -0.434 0.000 1.073 55 L CA 1.970 56.440 54.840 -0.616 0.000 0.748 55 L CB -0.828 41.050 42.059 -0.301 0.000 0.891 55 L HN 0.214 nan 8.230 nan 0.000 0.431 56 V N -0.506 119.162 119.914 -0.410 0.000 2.295 56 V HA -0.270 3.851 4.120 0.000 0.000 0.246 56 V C 2.517 178.372 176.094 -0.398 0.000 1.049 56 V CA 1.703 63.798 62.300 -0.343 0.000 1.024 56 V CB -0.780 30.862 31.823 -0.302 0.000 0.648 56 V HN 0.542 nan 8.190 nan 0.000 0.447 57 L N 0.104 120.962 121.223 -0.609 0.000 2.012 57 L HA -0.210 4.130 4.340 0.000 0.000 0.210 57 L C 2.522 179.242 176.870 -0.250 0.000 1.073 57 L CA 2.014 56.563 54.840 -0.485 0.000 0.748 57 L CB -0.775 40.914 42.059 -0.618 0.000 0.891 57 L HN 0.255 nan 8.230 nan 0.000 0.431 58 Q N -0.249 119.376 119.800 -0.290 0.000 2.084 58 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 58 Q C 2.405 178.371 176.000 -0.057 0.000 0.978 58 Q CA 2.155 57.884 55.803 -0.124 0.000 0.844 58 Q CB -0.366 28.232 28.738 -0.234 0.000 0.898 58 Q HN 0.638 nan 8.270 nan 0.000 0.426 59 I N 0.399 120.851 120.570 -0.196 0.000 2.202 59 I HA -0.220 3.951 4.170 0.000 0.000 0.242 59 I C 2.409 178.433 176.117 -0.154 0.000 1.091 59 I CA 1.201 62.365 61.300 -0.227 0.000 1.368 59 I CB -0.457 37.377 38.000 -0.276 0.000 1.058 59 I HN 0.081 nan 8.210 nan 0.000 0.410 60 V N -0.730 119.113 119.914 -0.118 0.000 2.358 60 V HA -0.221 3.900 4.120 0.000 0.000 0.246 60 V C 2.502 178.559 176.094 -0.061 0.000 1.047 60 V CA 2.257 64.516 62.300 -0.069 0.000 1.035 60 V CB -1.704 30.088 31.823 -0.052 0.000 0.658 60 V HN 0.582 nan 8.190 nan 0.000 0.452 61 T N -1.602 112.924 114.554 -0.046 0.000 2.915 61 T HA 0.055 4.405 4.350 0.000 0.000 0.269 61 T C 2.020 176.606 174.700 -0.189 0.000 1.071 61 T CA 1.388 63.463 62.100 -0.042 0.000 1.132 61 T CB -0.968 67.941 68.868 0.068 0.000 0.878 61 T HN 0.703 nan 8.240 nan 0.000 0.479 62 G N 1.724 110.369 108.800 -0.259 0.000 2.414 62 G HA2 -0.036 3.924 3.960 0.000 0.000 0.215 62 G HA3 -0.036 3.924 3.960 0.000 0.000 0.215 62 G C 1.513 176.233 174.900 -0.302 0.000 1.188 62 G CA 0.680 45.507 45.100 -0.455 0.000 0.783 62 G HN 0.543 nan 8.290 nan 0.000 0.537 63 I N 0.361 120.799 120.570 -0.220 0.000 2.194 63 I HA -0.197 3.973 4.170 0.000 0.000 0.246 63 I C 2.788 178.895 176.117 -0.016 0.000 1.093 63 I CA 0.606 61.845 61.300 -0.102 0.000 1.355 63 I CB -0.233 37.770 38.000 0.006 0.000 1.046 63 I HN 0.037 nan 8.210 nan 0.000 0.413 64 V N 0.799 120.700 119.914 -0.021 0.000 2.295 64 V HA -0.268 3.852 4.120 0.000 0.000 0.246 64 V C 2.355 178.503 176.094 0.091 0.000 1.049 64 V CA 1.722 64.047 62.300 0.040 0.000 1.024 64 V CB -0.384 31.460 31.823 0.035 0.000 0.648 64 V HN 0.353 nan 8.190 nan 0.000 0.447 65 L N 0.068 121.294 121.223 0.007 0.000 2.083 65 L HA -0.150 4.190 4.340 0.000 0.000 0.209 65 L C 2.610 179.561 176.870 0.136 0.000 1.083 65 L CA 1.532 56.400 54.840 0.047 0.000 0.752 65 L CB -0.699 41.282 42.059 -0.129 0.000 0.899 65 L HN 0.361 nan 8.230 nan 0.000 0.433 66 A N -0.653 122.232 122.820 0.108 0.000 2.125 66 A HA -0.182 4.138 4.320 0.000 0.000 0.219 66 A C 2.229 179.934 177.584 0.202 0.000 1.156 66 A CA 1.331 53.537 52.037 0.281 0.000 0.671 66 A CB -0.479 18.727 19.000 0.342 0.000 0.794 66 A HN 0.402 nan 8.150 nan 0.000 0.459 67 M N -1.365 118.267 119.600 0.054 0.000 2.492 67 M HA -0.028 4.452 4.480 0.000 0.000 0.262 67 M C 1.086 177.163 176.300 -0.371 0.000 1.090 67 M CA 0.923 56.124 55.300 -0.166 0.000 1.110 67 M CB -0.090 32.329 32.600 -0.302 0.000 1.407 67 M HN 0.478 nan 8.290 nan 0.000 0.470 68 H N -2.833 116.311 119.070 0.124 0.000 2.893 68 H HA 0.169 4.725 4.556 0.000 0.000 0.270 68 H C -0.585 174.833 175.328 0.149 0.000 1.095 68 H CA -0.145 55.988 56.048 0.142 0.000 1.186 68 H CB 0.387 30.233 29.762 0.140 0.000 1.562 68 H HN 0.222 nan 8.280 nan 0.000 0.536 69 Y N 2.408 122.754 120.300 0.077 0.000 2.310 69 Y HA 0.294 4.844 4.550 0.000 0.000 0.326 69 Y C -0.271 175.546 175.900 -0.139 0.000 1.151 69 Y CA -0.383 57.712 58.100 -0.008 0.000 1.195 69 Y CB 1.152 39.610 38.460 -0.004 0.000 1.210 69 Y HN -0.203 nan 8.280 nan 0.000 0.483 70 T N 8.704 122.619 114.554 -1.064 0.000 2.788 70 T HA 0.269 4.619 4.350 0.000 0.000 0.296 70 T C -2.773 171.232 174.700 -1.158 0.000 1.009 70 T CA -1.522 60.063 62.100 -0.859 0.000 0.949 70 T CB 1.146 69.737 68.868 -0.461 0.000 0.946 70 T HN 0.450 nan 8.240 nan 0.000 0.453 71 P HA 0.139 nan 4.420 nan 0.000 0.231 71 P C -0.705 176.419 177.300 -0.294 0.000 1.811 71 P CA -0.014 62.790 63.100 -0.494 0.000 1.051 71 P CB -0.139 31.327 31.700 -0.389 0.000 1.951 72 H N 1.927 120.735 119.070 -0.436 0.000 2.947 72 H HA 0.092 4.648 4.556 0.000 0.000 0.354 72 H C 1.078 176.144 175.328 -0.438 0.000 1.085 72 H CA -0.430 55.392 56.048 -0.377 0.000 1.253 72 H CB 2.805 32.396 29.762 -0.286 0.000 1.757 72 H HN -0.074 nan 8.280 nan 0.000 0.523 73 V N 1.192 120.619 119.914 -0.811 0.000 2.546 73 V HA -0.162 3.958 4.120 0.000 0.000 0.254 73 V C 1.156 177.131 176.094 -0.200 0.000 1.076 73 V CA 2.172 64.037 62.300 -0.723 0.000 1.087 73 V CB -0.122 31.318 31.823 -0.638 0.000 0.674 73 V HN 0.566 nan 8.190 nan 0.000 0.470 74 D N 0.053 120.500 120.400 0.079 0.000 2.323 74 D HA 0.166 4.807 4.640 0.000 0.000 0.209 74 D C 1.772 178.110 176.300 0.064 0.000 0.973 74 D CA 1.095 55.164 54.000 0.115 0.000 0.874 74 D CB 0.448 41.338 40.800 0.150 0.000 0.930 74 D HN 0.527 nan 8.370 nan 0.000 0.521 75 L N -0.556 120.688 121.223 0.035 0.000 2.840 75 L HA 0.328 4.668 4.340 0.000 0.000 0.249 75 L C 2.170 179.000 176.870 -0.067 0.000 1.119 75 L CA 0.066 54.882 54.840 -0.041 0.000 0.930 75 L CB 0.163 42.144 42.059 -0.130 0.000 1.295 75 L HN -0.176 nan 8.230 nan 0.000 0.534 76 A N 0.911 123.671 122.820 -0.099 0.000 1.873 76 A HA -0.281 4.039 4.320 0.000 0.000 0.218 76 A C 2.101 179.789 177.584 0.174 0.000 1.193 76 A CA 1.969 53.957 52.037 -0.082 0.000 0.629 76 A CB -0.804 18.173 19.000 -0.038 0.000 0.826 76 A HN 0.371 nan 8.150 nan 0.000 0.447 77 F N 0.631 120.657 119.950 0.126 0.000 2.113 77 F HA -0.011 4.516 4.527 0.000 0.000 0.297 77 F C 2.596 178.470 175.800 0.124 0.000 1.103 77 F CA 1.220 59.318 58.000 0.164 0.000 1.248 77 F CB -0.410 38.699 39.000 0.182 0.000 0.999 77 F HN 0.253 nan 8.300 nan 0.000 0.475 78 A N -0.437 122.587 122.820 0.341 0.000 1.940 78 A HA -0.247 4.073 4.320 0.000 0.000 0.219 78 A C 2.355 180.014 177.584 0.126 0.000 1.176 78 A CA 2.183 54.349 52.037 0.216 0.000 0.631 78 A CB -1.455 17.628 19.000 0.138 0.000 0.814 78 A HN 0.513 nan 8.150 nan 0.000 0.446 79 S N -0.643 115.104 115.700 0.078 0.000 2.423 79 S HA -0.081 4.390 4.470 0.000 0.000 0.231 79 S C 1.704 176.399 174.600 0.157 0.000 1.014 79 S CA 1.459 59.709 58.200 0.085 0.000 0.965 79 S CB -0.526 62.632 63.200 -0.069 0.000 0.785 79 S HN 0.255 nan 8.310 nan 0.000 0.495 80 V N 1.559 121.534 119.914 0.101 0.000 2.591 80 V HA 0.028 4.148 4.120 0.000 0.000 0.249 80 V C 2.869 178.949 176.094 -0.024 0.000 1.053 80 V CA 1.478 63.805 62.300 0.045 0.000 1.068 80 V CB -0.566 31.233 31.823 -0.041 0.000 0.689 80 V HN 0.419 nan 8.190 nan 0.000 0.462 81 E N -0.084 120.099 120.200 -0.029 0.000 2.152 81 E HA -0.192 4.158 4.350 0.000 0.000 0.192 81 E C 2.098 178.731 176.600 0.055 0.000 0.983 81 E CA 1.303 57.704 56.400 0.001 0.000 0.818 81 E CB -0.250 29.480 29.700 0.049 0.000 0.758 81 E HN 0.839 nan 8.360 nan 0.000 0.467 82 H N 0.712 119.786 119.070 0.007 0.000 2.353 82 H HA -0.002 4.555 4.556 0.000 0.000 0.300 82 H C 2.079 177.401 175.328 -0.009 0.000 1.090 82 H CA 1.720 57.773 56.048 0.009 0.000 1.327 82 H CB -0.295 29.478 29.762 0.018 0.000 1.383 82 H HN 0.054 nan 8.280 nan 0.000 0.508 83 I N -0.109 120.374 120.570 -0.144 0.000 2.208 83 I HA -0.280 3.890 4.170 0.000 0.000 0.245 83 I C 2.082 178.091 176.117 -0.179 0.000 1.097 83 I CA 1.147 62.311 61.300 -0.227 0.000 1.363 83 I CB -0.257 37.703 38.000 -0.066 0.000 1.051 83 I HN 0.368 nan 8.210 nan 0.000 0.413 84 M N 0.097 119.639 119.600 -0.096 0.000 2.117 84 M HA -0.167 4.314 4.480 0.000 0.000 0.262 84 M C 2.343 178.645 176.300 0.004 0.000 1.065 84 M CA 1.888 57.163 55.300 -0.042 0.000 1.114 84 M CB -1.073 31.498 32.600 -0.047 0.000 1.361 84 M HN 0.225 nan 8.290 nan 0.000 0.408 85 R N -0.864 119.615 120.500 -0.036 0.000 2.128 85 R HA 0.065 4.405 4.340 0.000 0.000 0.211 85 R C 1.773 178.046 176.300 -0.046 0.000 1.067 85 R CA 0.683 56.769 56.100 -0.024 0.000 1.010 85 R CB 0.045 30.343 30.300 -0.003 0.000 0.922 85 R HN 0.377 nan 8.270 nan 0.000 0.457 86 N N 0.072 118.690 118.700 -0.137 0.000 2.499 86 N HA 0.035 4.775 4.740 0.000 0.000 0.182 86 N C 0.256 175.646 175.510 -0.200 0.000 1.034 86 N CA 0.324 53.280 53.050 -0.156 0.000 0.882 86 N CB 0.263 38.653 38.487 -0.161 0.000 1.125 86 N HN -0.121 nan 8.380 nan 0.000 0.436 87 V N 3.707 123.410 119.914 -0.352 0.000 2.585 87 V HA -0.004 4.117 4.120 0.000 0.000 0.296 87 V C 0.234 176.222 176.094 -0.176 0.000 1.035 87 V CA -0.526 61.566 62.300 -0.347 0.000 1.084 87 V CB 0.144 31.603 31.823 -0.608 0.000 0.953 87 V HN 0.223 nan 8.190 nan 0.000 0.483 88 N N 4.323 122.951 118.700 -0.121 0.000 2.414 88 N HA 0.111 4.851 4.740 0.000 0.000 0.268 88 N C 1.252 176.710 175.510 -0.087 0.000 1.286 88 N CA 1.123 54.146 53.050 -0.046 0.000 0.896 88 N CB 0.738 39.213 38.487 -0.020 0.000 1.093 88 N HN 1.126 nan 8.380 nan 0.000 0.480 89 G N 1.554 110.312 108.800 -0.069 0.000 2.155 89 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 89 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 89 G C 1.218 175.833 174.900 -0.476 0.000 0.983 89 G CA 0.633 45.539 45.100 -0.324 0.000 0.676 89 G HN 0.717 nan 8.290 nan 0.000 0.528 90 G N 1.059 109.691 108.800 -0.280 0.000 2.459 90 G HA2 0.030 3.990 3.960 0.000 0.000 0.217 90 G HA3 0.030 3.990 3.960 0.000 0.000 0.217 90 G C 1.578 176.310 174.900 -0.280 0.000 1.183 90 G CA 1.610 46.557 45.100 -0.254 0.000 0.776 90 G HN 1.181 nan 8.290 nan 0.000 0.552 91 F N 0.532 120.399 119.950 -0.138 0.000 2.091 91 F HA -0.095 4.432 4.527 0.000 0.000 0.299 91 F C 2.392 178.121 175.800 -0.119 0.000 1.103 91 F CA 1.839 59.727 58.000 -0.186 0.000 1.228 91 F CB -0.769 38.173 39.000 -0.096 0.000 0.984 91 F HN 0.161 nan 8.300 nan 0.000 0.477 92 M N 0.783 119.683 119.600 -1.167 0.000 2.229 92 M HA 0.026 4.506 4.480 0.000 0.000 0.264 92 M C 1.860 178.035 176.300 -0.209 0.000 1.063 92 M CA 1.566 56.548 55.300 -0.529 0.000 1.114 92 M CB -0.628 31.569 32.600 -0.671 0.000 1.387 92 M HN 0.321 nan 8.290 nan 0.000 0.420 93 L N -1.080 119.992 121.223 -0.251 0.000 2.109 93 L HA -0.142 4.198 4.340 0.000 0.000 0.207 93 L C 2.715 179.570 176.870 -0.025 0.000 1.086 93 L CA 0.846 55.627 54.840 -0.098 0.000 0.760 93 L CB -0.754 41.237 42.059 -0.112 0.000 0.910 93 L HN 0.269 nan 8.230 nan 0.000 0.437 94 R N 0.040 120.490 120.500 -0.083 0.000 2.070 94 R HA -0.199 4.141 4.340 0.000 0.000 0.233 94 R C 2.346 178.696 176.300 0.083 0.000 1.137 94 R CA 1.920 57.993 56.100 -0.045 0.000 0.945 94 R CB -0.693 29.498 30.300 -0.181 0.000 0.845 94 R HN 0.224 nan 8.270 nan 0.000 0.430 95 Y N 1.116 121.460 120.300 0.073 0.000 2.256 95 Y HA -0.134 4.417 4.550 0.000 0.000 0.288 95 Y C 2.390 178.325 175.900 0.059 0.000 1.155 95 Y CA 0.845 58.992 58.100 0.078 0.000 1.203 95 Y CB -0.593 37.902 38.460 0.059 0.000 0.980 95 Y HN 0.033 nan 8.280 nan 0.000 0.530 96 L N -1.500 119.838 121.223 0.192 0.000 2.093 96 L HA -0.239 4.102 4.340 0.000 0.000 0.208 96 L C 2.388 179.415 176.870 0.263 0.000 1.085 96 L CA 1.560 56.500 54.840 0.167 0.000 0.755 96 L CB -0.468 41.663 42.059 0.120 0.000 0.904 96 L HN 0.227 nan 8.230 nan 0.000 0.435 97 H N -0.312 118.832 119.070 0.122 0.000 2.326 97 H HA -0.083 4.474 4.556 0.000 0.000 0.301 97 H C 2.096 177.517 175.328 0.156 0.000 1.081 97 H CA 1.440 57.547 56.048 0.100 0.000 1.334 97 H CB 0.078 29.872 29.762 0.054 0.000 1.385 97 H HN 0.286 nan 8.280 nan 0.000 0.504 98 A N 0.670 123.630 122.820 0.233 0.000 1.835 98 A HA -0.206 4.114 4.320 0.000 0.000 0.215 98 A C 2.240 179.972 177.584 0.247 0.000 1.199 98 A CA 1.767 53.940 52.037 0.227 0.000 0.615 98 A CB -0.644 18.533 19.000 0.295 0.000 0.838 98 A HN 0.572 nan 8.150 nan 0.000 0.444 99 N N -0.040 118.840 118.700 0.299 0.000 2.453 99 N HA -0.104 4.636 4.740 0.000 0.000 0.183 99 N C 1.688 177.476 175.510 0.464 0.000 1.041 99 N CA 1.063 54.340 53.050 0.377 0.000 0.900 99 N CB -0.307 38.358 38.487 0.296 0.000 0.961 99 N HN 0.540 nan 8.380 nan 0.000 0.443 100 G N 0.756 109.751 108.800 0.325 0.000 2.422 100 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 100 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 100 G C 1.684 176.594 174.900 0.017 0.000 1.140 100 G CA 0.810 45.957 45.100 0.080 0.000 0.775 100 G HN 0.364 nan 8.290 nan 0.000 0.545 101 A N 0.863 123.717 122.820 0.057 0.000 1.902 101 A HA 0.022 4.342 4.320 0.000 0.000 0.217 101 A C 2.699 180.364 177.584 0.135 0.000 1.181 101 A CA 2.203 54.269 52.037 0.048 0.000 0.623 101 A CB -0.648 18.373 19.000 0.035 0.000 0.818 101 A HN 0.294 nan 8.150 nan 0.000 0.443 102 S N -0.509 115.394 115.700 0.338 0.000 2.348 102 S HA -0.162 4.308 4.470 0.000 0.000 0.221 102 S C 1.905 176.824 174.600 0.533 0.000 1.033 102 S CA 1.534 60.117 58.200 0.638 0.000 1.010 102 S CB -0.497 63.161 63.200 0.764 0.000 0.891 102 S HN 0.530 nan 8.310 nan 0.000 0.442 103 L N 1.043 122.456 121.223 0.316 0.000 2.079 103 L HA -0.063 4.277 4.340 0.000 0.000 0.210 103 L C 1.926 178.892 176.870 0.161 0.000 1.081 103 L CA 1.726 56.665 54.840 0.166 0.000 0.752 103 L CB -0.831 41.119 42.059 -0.182 0.000 0.896 103 L HN 0.220 nan 8.230 nan 0.000 0.433 104 F N -0.534 119.335 119.950 -0.137 0.000 2.126 104 F HA -0.223 4.304 4.527 0.000 0.000 0.299 104 F C 2.131 177.663 175.800 -0.445 0.000 1.096 104 F CA 1.423 59.226 58.000 -0.329 0.000 1.255 104 F CB -0.788 37.912 39.000 -0.500 0.000 0.997 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 F N -0.338 119.571 119.950 -0.069 0.000 2.234 105 F HA -0.041 4.486 4.527 0.000 0.000 0.296 105 F C 2.458 178.279 175.800 0.037 0.000 1.089 105 F CA 0.784 58.621 58.000 -0.271 0.000 1.343 105 F CB -0.786 37.889 39.000 -0.542 0.000 1.040 105 F HN -0.169 nan 8.300 nan 0.000 0.498 106 I N -0.131 120.767 120.570 0.547 0.000 2.194 106 I HA -0.368 3.802 4.170 0.000 0.000 0.246 106 I C 2.588 178.785 176.117 0.133 0.000 1.093 106 I CA 1.401 62.982 61.300 0.468 0.000 1.355 106 I CB -0.673 37.526 38.000 0.331 0.000 1.046 106 I HN 0.117 nan 8.210 nan 0.000 0.413 107 A N 0.440 123.313 122.820 0.088 0.000 1.898 107 A HA -0.127 4.194 4.320 0.000 0.000 0.216 107 A C 2.320 179.911 177.584 0.011 0.000 1.181 107 A CA 1.795 53.854 52.037 0.037 0.000 0.620 107 A CB -0.854 18.295 19.000 0.247 0.000 0.819 107 A HN 0.318 nan 8.150 nan 0.000 0.442 108 V N -2.719 117.157 119.914 -0.063 0.000 2.515 108 V HA -0.222 3.899 4.120 0.000 0.000 0.250 108 V C 2.305 178.399 176.094 -0.001 0.000 1.058 108 V CA 1.499 63.747 62.300 -0.087 0.000 1.064 108 V CB -1.528 30.113 31.823 -0.302 0.000 0.675 108 V HN 0.513 nan 8.190 nan 0.000 0.461 109 Y N 0.696 121.085 120.300 0.149 0.000 2.200 109 Y HA -0.004 4.547 4.550 0.000 0.000 0.290 109 Y C 2.330 178.314 175.900 0.141 0.000 1.137 109 Y CA 0.823 59.018 58.100 0.159 0.000 1.163 109 Y CB -0.818 37.807 38.460 0.274 0.000 0.988 109 Y HN 0.169 nan 8.280 nan 0.000 0.518 110 L N -1.340 119.927 121.223 0.073 0.000 2.093 110 L HA -0.229 4.112 4.340 0.000 0.000 0.208 110 L C 2.421 179.301 176.870 0.017 0.000 1.085 110 L CA 1.623 56.366 54.840 -0.161 0.000 0.755 110 L CB -0.595 40.887 42.059 -0.962 0.000 0.904 110 L HN 0.230 nan 8.230 nan 0.000 0.435 111 H N 0.380 119.430 119.070 -0.035 0.000 2.321 111 H HA -0.140 4.417 4.556 0.000 0.000 0.300 111 H C 2.165 177.557 175.328 0.107 0.000 1.087 111 H CA 1.838 57.943 56.048 0.095 0.000 1.319 111 H CB -0.012 29.816 29.762 0.110 0.000 1.379 111 H HN 0.166 nan 8.280 nan 0.000 0.501 112 I N -0.780 119.852 120.570 0.103 0.000 2.179 112 I HA -0.268 3.902 4.170 0.000 0.000 0.242 112 I C 1.756 177.917 176.117 0.073 0.000 1.088 112 I CA 1.200 62.511 61.300 0.018 0.000 1.357 112 I CB -0.342 37.598 38.000 -0.101 0.000 1.051 112 I HN 0.193 nan 8.210 nan 0.000 0.409 113 F N 0.660 120.685 119.950 0.124 0.000 2.234 113 F HA -0.156 4.371 4.527 0.000 0.000 0.299 113 F C 2.636 178.592 175.800 0.261 0.000 1.087 113 F CA 1.124 59.232 58.000 0.180 0.000 1.340 113 F CB -0.409 38.628 39.000 0.061 0.000 1.031 113 F HN -0.032 nan 8.300 nan 0.000 0.500 114 R N 1.097 121.794 120.500 0.329 0.000 2.073 114 R HA -0.121 4.219 4.340 0.000 0.000 0.234 114 R C 2.337 178.803 176.300 0.276 0.000 1.134 114 R CA 1.753 58.023 56.100 0.284 0.000 0.952 114 R CB -1.406 28.973 30.300 0.132 0.000 0.850 114 R HN 0.364 nan 8.270 nan 0.000 0.433 115 G N 1.108 110.020 108.800 0.188 0.000 2.402 115 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 115 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 115 G C 1.765 176.858 174.900 0.323 0.000 1.162 115 G CA 0.541 45.785 45.100 0.239 0.000 0.777 115 G HN 0.313 nan 8.290 nan 0.000 0.539 116 L N -1.125 120.305 121.223 0.345 0.000 2.131 116 L HA -0.044 4.296 4.340 0.000 0.000 0.210 116 L C 2.547 179.690 176.870 0.455 0.000 1.092 116 L CA 0.994 56.075 54.840 0.402 0.000 0.759 116 L CB -0.312 41.920 42.059 0.289 0.000 0.903 116 L HN 0.321 nan 8.230 nan 0.000 0.435 117 Y N -0.799 119.538 120.300 0.062 0.000 2.286 117 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 117 Y C 1.701 177.303 175.900 -0.496 0.000 1.124 117 Y CA 1.312 59.114 58.100 -0.496 0.000 1.178 117 Y CB 0.045 37.861 38.460 -1.072 0.000 1.010 117 Y HN 0.051 nan 8.280 nan 0.000 0.536 118 Y N -0.039 120.209 120.300 -0.086 0.000 2.468 118 Y HA 0.314 4.864 4.550 0.000 0.000 0.268 118 Y C 1.612 177.346 175.900 -0.276 0.000 1.177 118 Y CA 0.031 58.040 58.100 -0.152 0.000 1.265 118 Y CB 0.170 38.698 38.460 0.112 0.000 1.103 118 Y HN 0.180 nan 8.280 nan 0.000 0.522 119 G N 0.056 108.676 108.800 -0.300 0.000 2.305 119 G HA2 -0.334 3.627 3.960 0.000 0.000 0.287 119 G HA3 -0.334 3.627 3.960 0.000 0.000 0.287 119 G C 1.005 175.520 174.900 -0.642 0.000 1.036 119 G CA 0.701 45.336 45.100 -0.775 0.000 0.887 119 G HN 0.380 nan 8.290 nan 0.000 0.505 120 S N -0.969 114.555 115.700 -0.294 0.000 2.547 120 S HA -0.007 4.463 4.470 0.000 0.000 0.235 120 S C 1.712 176.245 174.600 -0.110 0.000 0.980 120 S CA 1.469 59.601 58.200 -0.113 0.000 0.941 120 S CB -0.285 62.922 63.200 0.012 0.000 0.763 120 S HN 0.976 nan 8.310 nan 0.000 0.532 121 Y N 0.832 121.000 120.300 -0.219 0.000 2.478 121 Y HA 0.444 4.994 4.550 0.000 0.000 0.261 121 Y C 0.303 175.995 175.900 -0.348 0.000 1.127 121 Y CA -0.887 56.997 58.100 -0.360 0.000 1.288 121 Y CB -0.363 37.385 38.460 -1.187 0.000 1.084 121 Y HN -0.071 nan 8.280 nan 0.000 0.530 122 K N 1.886 121.850 120.400 -0.727 0.000 2.237 122 K HA 0.478 4.799 4.320 0.000 0.000 0.270 122 K C 0.406 176.839 176.600 -0.279 0.000 1.015 122 K CA -0.102 55.890 56.287 -0.491 0.000 0.949 122 K CB 0.824 32.993 32.500 -0.551 0.000 0.976 122 K HN 0.286 nan 8.250 nan 0.000 0.472 123 A N 3.565 126.248 122.820 -0.227 0.000 2.624 123 A HA -0.033 4.287 4.320 0.000 0.000 0.231 123 A C -1.353 176.166 177.584 -0.108 0.000 1.034 123 A CA -0.391 51.563 52.037 -0.139 0.000 0.754 123 A CB -0.389 18.541 19.000 -0.116 0.000 0.953 123 A HN 0.604 nan 8.150 nan 0.000 0.509 124 P HA 0.127 nan 4.420 nan 0.000 0.254 124 P C 0.131 177.424 177.300 -0.012 0.000 1.494 124 P CA 0.111 63.190 63.100 -0.034 0.000 0.961 124 P CB 0.120 31.810 31.700 -0.017 0.000 1.493 125 R N 0.253 120.741 120.500 -0.021 0.000 2.555 125 R HA 0.138 4.479 4.340 0.000 0.000 0.272 125 R C 0.873 177.231 176.300 0.097 0.000 1.089 125 R CA -0.009 56.116 56.100 0.042 0.000 1.126 125 R CB -0.054 30.273 30.300 0.045 0.000 1.250 125 R HN 0.154 nan 8.270 nan 0.000 0.551 126 E N 0.487 120.717 120.200 0.051 0.000 2.110 126 E HA -0.141 4.209 4.350 0.000 0.000 0.193 126 E C 1.777 178.535 176.600 0.263 0.000 0.988 126 E CA 1.101 57.562 56.400 0.102 0.000 0.804 126 E CB -0.002 29.693 29.700 -0.008 0.000 0.745 126 E HN 0.049 nan 8.360 nan 0.000 0.458 127 V N 0.916 120.949 119.914 0.198 0.000 2.358 127 V HA -0.264 3.857 4.120 0.000 0.000 0.246 127 V C 2.132 178.359 176.094 0.223 0.000 1.047 127 V CA 2.152 64.565 62.300 0.188 0.000 1.035 127 V CB -0.917 30.961 31.823 0.091 0.000 0.658 127 V HN 0.344 nan 8.190 nan 0.000 0.452 128 T N -0.677 114.014 114.554 0.228 0.000 2.665 128 T HA -0.286 4.065 4.350 0.000 0.000 0.268 128 T C 1.575 176.508 174.700 0.388 0.000 1.035 128 T CA 1.976 64.249 62.100 0.288 0.000 1.151 128 T CB -0.412 68.596 68.868 0.234 0.000 0.862 128 T HN 0.704 nan 8.240 nan 0.000 0.438 129 W N 1.515 122.930 121.300 0.192 0.000 2.358 129 W HA -0.103 4.557 4.660 0.000 0.000 0.303 129 W C 1.888 178.511 176.519 0.173 0.000 1.208 129 W CA 0.946 58.398 57.345 0.179 0.000 1.274 129 W CB -0.485 29.065 29.460 0.149 0.000 1.138 129 W HN 0.253 nan 8.180 nan 0.000 0.515 130 I N 0.233 120.967 120.570 0.272 0.000 2.252 130 I HA -0.312 3.858 4.170 0.000 0.000 0.245 130 I C 2.358 178.510 176.117 0.058 0.000 1.102 130 I CA 1.141 62.543 61.300 0.170 0.000 1.385 130 I CB -0.886 37.276 38.000 0.270 0.000 1.064 130 I HN -0.276 nan 8.210 nan 0.000 0.414 131 V N 0.919 120.900 119.914 0.110 0.000 2.343 131 V HA -0.238 3.883 4.120 0.000 0.000 0.247 131 V C 2.591 178.657 176.094 -0.047 0.000 1.051 131 V CA 2.187 64.535 62.300 0.080 0.000 1.036 131 V CB -1.491 30.442 31.823 0.182 0.000 0.654 131 V HN 0.586 nan 8.190 nan 0.000 0.451 132 G N -0.615 108.123 108.800 -0.103 0.000 2.442 132 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 132 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 132 G C 1.530 176.260 174.900 -0.283 0.000 1.141 132 G CA 1.033 45.939 45.100 -0.323 0.000 0.763 132 G HN 0.310 nan 8.290 nan 0.000 0.554 133 M N 0.178 119.596 119.600 -0.303 0.000 2.159 133 M HA 0.110 4.590 4.480 0.000 0.000 0.263 133 M C 2.613 178.891 176.300 -0.038 0.000 1.063 133 M CA 0.842 56.029 55.300 -0.188 0.000 1.110 133 M CB -1.052 31.449 32.600 -0.164 0.000 1.374 133 M HN 0.210 nan 8.290 nan 0.000 0.411 134 L N -0.737 120.461 121.223 -0.041 0.000 2.056 134 L HA -0.202 4.138 4.340 0.000 0.000 0.207 134 L C 2.351 179.199 176.870 -0.036 0.000 1.078 134 L CA 0.953 55.784 54.840 -0.014 0.000 0.749 134 L CB -0.543 41.517 42.059 0.002 0.000 0.901 134 L HN 0.208 nan 8.230 nan 0.000 0.433 135 I N -1.337 119.189 120.570 -0.073 0.000 2.208 135 I HA -0.359 3.811 4.170 0.000 0.000 0.245 135 I C 2.563 178.621 176.117 -0.098 0.000 1.097 135 I CA 1.439 62.677 61.300 -0.103 0.000 1.363 135 I CB -0.405 37.494 38.000 -0.168 0.000 1.051 135 I HN 0.192 nan 8.210 nan 0.000 0.413 136 Y N 1.517 121.694 120.300 -0.204 0.000 2.165 136 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 136 Y C 2.305 178.144 175.900 -0.101 0.000 1.155 136 Y CA 1.504 59.495 58.100 -0.181 0.000 1.164 136 Y CB -0.354 38.012 38.460 -0.157 0.000 0.978 136 Y HN 0.032 nan 8.280 nan 0.000 0.513 137 L N -0.769 120.372 121.223 -0.138 0.000 2.017 137 L HA -0.248 4.092 4.340 0.000 0.000 0.208 137 L C 2.721 179.511 176.870 -0.134 0.000 1.073 137 L CA 1.333 56.074 54.840 -0.166 0.000 0.745 137 L CB -1.032 41.006 42.059 -0.035 0.000 0.894 137 L HN 0.341 nan 8.230 nan 0.000 0.432 138 A N -0.353 122.410 122.820 -0.095 0.000 1.902 138 A HA -0.249 4.071 4.320 0.000 0.000 0.217 138 A C 2.274 179.799 177.584 -0.097 0.000 1.181 138 A CA 1.711 53.706 52.037 -0.069 0.000 0.623 138 A CB -0.466 18.499 19.000 -0.058 0.000 0.818 138 A HN 0.334 nan 8.150 nan 0.000 0.443 139 M N -1.217 118.268 119.600 -0.192 0.000 2.080 139 M HA -0.206 4.275 4.480 0.000 0.000 0.260 139 M C 2.450 178.731 176.300 -0.032 0.000 1.068 139 M CA 1.916 57.052 55.300 -0.273 0.000 1.109 139 M CB -0.443 31.793 32.600 -0.607 0.000 1.342 139 M HN 0.447 nan 8.290 nan 0.000 0.405 140 M N -0.566 119.016 119.600 -0.029 0.000 2.086 140 M HA -0.159 4.321 4.480 0.000 0.000 0.261 140 M C 2.485 178.917 176.300 0.220 0.000 1.067 140 M CA 1.742 57.131 55.300 0.148 0.000 1.116 140 M CB -0.616 31.906 32.600 -0.130 0.000 1.348 140 M HN 0.378 nan 8.290 nan 0.000 0.407 141 A N 0.125 123.006 122.820 0.103 0.000 1.883 141 A HA -0.167 4.154 4.320 0.000 0.000 0.217 141 A C 2.193 179.884 177.584 0.178 0.000 1.186 141 A CA 2.378 54.515 52.037 0.168 0.000 0.624 141 A CB -1.236 17.816 19.000 0.088 0.000 0.822 141 A HN 0.467 nan 8.150 nan 0.000 0.444 142 T N 0.390 115.012 114.554 0.113 0.000 2.652 142 T HA -0.079 4.271 4.350 0.000 0.000 0.267 142 T C 2.230 177.068 174.700 0.230 0.000 1.039 142 T CA 1.913 64.101 62.100 0.147 0.000 1.153 142 T CB -0.568 68.326 68.868 0.043 0.000 0.863 142 T HN 0.624 nan 8.240 nan 0.000 0.428 143 A N 1.117 124.060 122.820 0.205 0.000 1.972 143 A HA -0.028 4.292 4.320 0.000 0.000 0.219 143 A C 2.014 179.734 177.584 0.226 0.000 1.169 143 A CA 1.478 53.630 52.037 0.191 0.000 0.635 143 A CB -0.896 18.184 19.000 0.134 0.000 0.810 143 A HN 0.527 nan 8.150 nan 0.000 0.446 144 F N 0.454 120.536 119.950 0.220 0.000 2.075 144 F HA -0.145 4.382 4.527 0.000 0.000 0.297 144 F C 2.157 178.009 175.800 0.086 0.000 1.113 144 F CA 2.000 60.141 58.000 0.235 0.000 1.218 144 F CB -0.559 38.547 39.000 0.177 0.000 0.984 144 F HN 0.160 nan 8.300 nan 0.000 0.472 145 M N 0.448 119.623 119.600 -0.709 0.000 2.159 145 M HA -0.090 4.390 4.480 0.000 0.000 0.263 145 M C 2.491 178.475 176.300 -0.528 0.000 1.063 145 M CA 1.647 56.443 55.300 -0.841 0.000 1.110 145 M CB -1.351 30.894 32.600 -0.592 0.000 1.374 145 M HN 0.393 nan 8.290 nan 0.000 0.411 146 G N -0.680 107.717 108.800 -0.671 0.000 2.446 146 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 146 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 146 G C 1.307 176.049 174.900 -0.263 0.000 1.168 146 G CA 0.642 45.185 45.100 -0.928 0.000 0.771 146 G HN 0.393 nan 8.290 nan 0.000 0.551 147 Y N 1.132 121.314 120.300 -0.196 0.000 2.315 147 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 147 Y C 2.764 178.659 175.900 -0.008 0.000 1.154 147 Y CA 0.900 58.969 58.100 -0.053 0.000 1.229 147 Y CB 0.006 38.484 38.460 0.030 0.000 0.980 147 Y HN 0.066 nan 8.280 nan 0.000 0.540 148 V N -0.354 119.535 119.914 -0.042 0.000 2.719 148 V HA -0.259 3.862 4.120 0.000 0.000 0.252 148 V C 2.333 178.544 176.094 0.196 0.000 1.065 148 V CA 1.255 63.602 62.300 0.078 0.000 1.086 148 V CB -0.611 31.337 31.823 0.207 0.000 0.700 148 V HN 0.359 nan 8.190 nan 0.000 0.467 149 L N 0.254 121.522 121.223 0.075 0.000 2.043 149 L HA -0.170 4.170 4.340 0.000 0.000 0.212 149 L C 0.023 177.042 176.870 0.249 0.000 1.075 149 L CA 1.878 56.790 54.840 0.119 0.000 0.752 149 L CB -2.123 39.814 42.059 -0.203 0.000 0.891 149 L HN 0.363 nan 8.230 nan 0.000 0.432 150 P HA -0.235 nan 4.420 nan 0.000 0.221 150 P C 0.299 177.857 177.300 0.430 0.000 1.145 150 P CA 0.990 64.192 63.100 0.170 0.000 0.795 150 P CB -0.079 31.595 31.700 -0.044 0.000 0.775 151 W N -0.836 120.539 121.300 0.124 0.000 5.361 151 W HA -0.162 4.499 4.660 0.000 0.000 0.385 151 W C 0.232 176.880 176.519 0.215 0.000 1.458 151 W CA 0.007 57.447 57.345 0.158 0.000 0.922 151 W CB -1.381 28.178 29.460 0.164 0.000 2.606 151 W HN -0.052 nan 8.180 nan 0.000 1.450 152 G N 0.394 109.311 108.800 0.195 0.000 2.532 152 G HA2 0.203 4.164 3.960 0.000 0.000 0.291 152 G HA3 0.203 4.164 3.960 0.000 0.000 0.291 152 G C 0.572 175.434 174.900 -0.064 0.000 1.349 152 G CA 0.072 45.264 45.100 0.154 0.000 1.038 152 G HN 0.181 nan 8.290 nan 0.000 0.518 153 Q N -0.940 118.855 119.800 -0.008 0.000 2.050 153 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 153 Q C 2.781 178.847 176.000 0.110 0.000 0.980 153 Q CA 1.117 56.953 55.803 0.056 0.000 0.840 153 Q CB -0.282 28.523 28.738 0.112 0.000 0.898 153 Q HN 0.440 nan 8.270 nan 0.000 0.424 154 M N 0.214 119.830 119.600 0.027 0.000 2.159 154 M HA -0.103 4.377 4.480 0.000 0.000 0.263 154 M C 2.191 178.536 176.300 0.076 0.000 1.063 154 M CA 1.126 56.467 55.300 0.069 0.000 1.110 154 M CB -1.130 31.530 32.600 0.099 0.000 1.374 154 M HN 0.023 nan 8.290 nan 0.000 0.411 155 S N 0.564 116.194 115.700 -0.117 0.000 2.353 155 S HA -0.150 4.320 4.470 0.000 0.000 0.222 155 S C 1.748 176.267 174.600 -0.136 0.000 1.035 155 S CA 1.311 59.428 58.200 -0.137 0.000 1.025 155 S CB -0.526 62.584 63.200 -0.150 0.000 0.902 155 S HN 0.421 nan 8.310 nan 0.000 0.440 156 F N 0.691 120.330 119.950 -0.519 0.000 2.075 156 F HA -0.081 4.446 4.527 0.000 0.000 0.297 156 F C 1.859 177.297 175.800 -0.603 0.000 1.113 156 F CA 1.340 58.843 58.000 -0.827 0.000 1.218 156 F CB -0.465 37.816 39.000 -1.197 0.000 0.984 156 F HN 0.237 nan 8.300 nan 0.000 0.472 157 W N 0.113 121.408 121.300 -0.009 0.000 2.436 157 W HA 0.043 4.703 4.660 0.000 0.000 0.284 157 W C 2.627 179.134 176.519 -0.019 0.000 1.225 157 W CA 0.989 58.317 57.345 -0.029 0.000 1.271 157 W CB -1.096 28.390 29.460 0.042 0.000 1.114 157 W HN 0.110 nan 8.180 nan 0.000 0.559 158 G N 0.259 109.186 108.800 0.212 0.000 2.408 158 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 158 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 158 G C 1.640 176.711 174.900 0.285 0.000 1.150 158 G CA 1.161 46.410 45.100 0.247 0.000 0.776 158 G HN 0.286 nan 8.290 nan 0.000 0.542 159 A N 0.192 123.155 122.820 0.238 0.000 1.929 159 A HA 0.052 4.372 4.320 0.000 0.000 0.216 159 A C 2.506 180.159 177.584 0.116 0.000 1.176 159 A CA 2.259 54.507 52.037 0.352 0.000 0.628 159 A CB -0.799 18.302 19.000 0.168 0.000 0.816 159 A HN 0.266 nan 8.150 nan 0.000 0.444 160 T N -0.315 114.159 114.554 -0.134 0.000 2.708 160 T HA -0.129 4.221 4.350 0.000 0.000 0.266 160 T C 1.893 176.636 174.700 0.071 0.000 1.037 160 T CA 1.723 63.757 62.100 -0.110 0.000 1.146 160 T CB -0.391 68.393 68.868 -0.141 0.000 0.865 160 T HN 0.138 nan 8.240 nan 0.000 0.435 161 V N 0.876 120.858 119.914 0.113 0.000 2.358 161 V HA -0.104 4.016 4.120 0.000 0.000 0.246 161 V C 2.323 178.450 176.094 0.054 0.000 1.047 161 V CA 1.400 63.760 62.300 0.101 0.000 1.035 161 V CB -0.478 31.408 31.823 0.104 0.000 0.658 161 V HN 0.382 nan 8.190 nan 0.000 0.452 162 I N 0.799 121.369 120.570 -0.000 0.000 2.394 162 I HA -0.178 3.992 4.170 0.000 0.000 0.251 162 I C 2.586 178.784 176.117 0.135 0.000 1.136 162 I CA 1.958 63.183 61.300 -0.125 0.000 1.425 162 I CB -0.640 36.925 38.000 -0.726 0.000 1.079 162 I HN 0.483 nan 8.210 nan 0.000 0.425 163 T N -2.364 112.329 114.554 0.232 0.000 2.995 163 T HA 0.005 4.355 4.350 0.000 0.000 0.269 163 T C 2.077 176.973 174.700 0.327 0.000 1.091 163 T CA 0.789 63.098 62.100 0.348 0.000 1.128 163 T CB -0.961 68.069 68.868 0.269 0.000 0.891 163 T HN 0.371 nan 8.240 nan 0.000 0.492 164 G N 1.726 110.647 108.800 0.200 0.000 2.422 164 G HA2 -0.018 3.942 3.960 0.000 0.000 0.218 164 G HA3 -0.018 3.942 3.960 0.000 0.000 0.218 164 G C 1.457 176.434 174.900 0.128 0.000 1.140 164 G CA 0.475 45.666 45.100 0.152 0.000 0.775 164 G HN 0.509 nan 8.290 nan 0.000 0.545 165 L N -0.591 120.680 121.223 0.080 0.000 2.043 165 L HA -0.119 4.221 4.340 0.000 0.000 0.212 165 L C 2.626 179.401 176.870 -0.159 0.000 1.075 165 L CA 1.140 55.942 54.840 -0.063 0.000 0.752 165 L CB -0.508 41.434 42.059 -0.194 0.000 0.891 165 L HN 0.169 nan 8.230 nan 0.000 0.432 166 F N -0.263 119.744 119.950 0.095 0.000 2.407 166 F HA -0.035 4.493 4.527 0.000 0.000 0.299 166 F C 2.436 178.274 175.800 0.064 0.000 1.097 166 F CA 0.965 59.009 58.000 0.073 0.000 1.422 166 F CB -0.990 38.066 39.000 0.092 0.000 1.067 166 F HN 0.007 nan 8.300 nan 0.000 0.539 167 G N -0.459 108.467 108.800 0.211 0.000 2.559 167 G HA2 -0.029 3.931 3.960 0.000 0.000 0.216 167 G HA3 -0.029 3.931 3.960 0.000 0.000 0.216 167 G C 1.729 176.657 174.900 0.047 0.000 1.126 167 G CA 0.645 45.829 45.100 0.140 0.000 0.778 167 G HN 0.415 nan 8.290 nan 0.000 0.543 168 A N 0.022 122.859 122.820 0.029 0.000 2.169 168 A HA 0.408 4.728 4.320 0.000 0.000 0.212 168 A C 1.012 178.459 177.584 -0.230 0.000 1.153 168 A CA -0.277 51.751 52.037 -0.015 0.000 0.756 168 A CB -0.065 19.004 19.000 0.116 0.000 0.813 168 A HN 0.315 nan 8.150 nan 0.000 0.471 169 I N 1.700 122.151 120.570 -0.198 0.000 2.598 169 I HA 0.102 4.272 4.170 0.000 0.000 0.284 169 I C -2.258 173.623 176.117 -0.393 0.000 1.140 169 I CA -1.724 59.346 61.300 -0.383 0.000 1.420 169 I CB 0.847 38.774 38.000 -0.121 0.000 1.387 169 I HN 0.050 nan 8.210 nan 0.000 0.553 170 P HA 0.066 nan 4.420 nan 0.000 0.268 170 P C 0.824 178.019 177.300 -0.174 0.000 1.204 170 P CA 0.696 63.591 63.100 -0.342 0.000 0.768 170 P CB 0.850 32.334 31.700 -0.361 0.000 0.842 171 G N 3.649 112.386 108.800 -0.104 0.000 5.452 171 G HA2 -0.390 3.570 3.960 0.000 0.000 0.310 171 G HA3 -0.390 3.570 3.960 0.000 0.000 0.310 171 G C 1.039 175.919 174.900 -0.033 0.000 1.392 171 G CA 0.515 45.581 45.100 -0.057 0.000 0.942 171 G HN 0.606 nan 8.290 nan 0.000 0.776 172 I N 0.501 121.046 120.570 -0.043 0.000 2.761 172 I HA 0.343 4.513 4.170 0.000 0.000 0.261 172 I C 2.561 178.685 176.117 0.011 0.000 1.198 172 I CA 1.520 62.805 61.300 -0.025 0.000 1.482 172 I CB -0.977 36.997 38.000 -0.044 0.000 1.100 172 I HN 0.537 nan 8.210 nan 0.000 0.445 173 G N 1.587 110.392 108.800 0.008 0.000 2.649 173 G HA2 -0.411 3.549 3.960 0.000 0.000 0.220 173 G HA3 -0.411 3.549 3.960 0.000 0.000 0.220 173 G C 1.629 176.621 174.900 0.153 0.000 1.189 173 G CA 1.771 46.908 45.100 0.061 0.000 0.777 173 G HN 0.674 nan 8.290 nan 0.000 0.602 174 H N -0.055 119.030 119.070 0.025 0.000 2.387 174 H HA -0.083 4.473 4.556 0.000 0.000 0.299 174 H C 2.849 178.215 175.328 0.062 0.000 1.099 174 H CA 1.151 57.226 56.048 0.045 0.000 1.315 174 H CB 0.181 29.959 29.762 0.027 0.000 1.380 174 H HN 0.409 nan 8.280 nan 0.000 0.513 175 S N 0.233 115.971 115.700 0.063 0.000 2.355 175 S HA -0.108 4.362 4.470 0.000 0.000 0.222 175 S C 2.203 176.849 174.600 0.076 0.000 1.031 175 S CA 1.101 59.296 58.200 -0.009 0.000 0.993 175 S CB -0.089 63.089 63.200 -0.038 0.000 0.859 175 S HN 0.352 nan 8.310 nan 0.000 0.453 176 I N 1.501 122.128 120.570 0.094 0.000 2.264 176 I HA -0.258 3.912 4.170 0.000 0.000 0.248 176 I C 2.768 179.047 176.117 0.270 0.000 1.111 176 I CA 1.380 62.776 61.300 0.159 0.000 1.382 176 I CB -0.374 37.710 38.000 0.141 0.000 1.060 176 I HN 0.394 nan 8.210 nan 0.000 0.418 177 Q N 0.540 120.487 119.800 0.245 0.000 2.119 177 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 177 Q C 2.069 178.187 176.000 0.196 0.000 0.972 177 Q CA 2.008 57.958 55.803 0.245 0.000 0.847 177 Q CB 0.031 28.927 28.738 0.263 0.000 0.903 177 Q HN 0.384 nan 8.270 nan 0.000 0.433 178 T N -0.075 114.577 114.554 0.164 0.000 2.821 178 T HA -0.171 4.179 4.350 0.000 0.000 0.267 178 T C 0.829 175.612 174.700 0.138 0.000 1.046 178 T CA 1.227 63.388 62.100 0.101 0.000 1.139 178 T CB -0.409 68.453 68.868 -0.010 0.000 0.871 178 T HN 0.549 nan 8.240 nan 0.000 0.454 179 W N 1.702 122.991 121.300 -0.018 0.000 2.355 179 W HA 0.002 4.662 4.660 0.001 0.000 0.309 179 W C 1.669 178.183 176.519 -0.008 0.000 1.206 179 W CA 0.784 58.117 57.345 -0.019 0.000 1.284 179 W CB -0.552 28.893 29.460 -0.026 0.000 1.145 179 W HN 0.151 nan 8.180 nan 0.000 0.502 180 L N 0.138 121.388 121.223 0.045 0.000 2.141 180 L HA -0.205 4.136 4.340 0.000 0.000 0.209 180 L C 2.345 179.142 176.870 -0.121 0.000 1.094 180 L CA 1.075 55.830 54.840 -0.141 0.000 0.763 180 L CB -0.744 41.328 42.059 0.023 0.000 0.908 180 L HN 0.073 nan 8.230 nan 0.000 0.437 181 L N -0.914 120.277 121.223 -0.054 0.000 2.270 181 L HA 0.108 4.448 4.340 0.000 0.000 0.210 181 L C 1.612 178.412 176.870 -0.117 0.000 1.104 181 L CA 0.658 55.446 54.840 -0.086 0.000 0.804 181 L CB -0.465 41.585 42.059 -0.016 0.000 0.937 181 L HN 0.455 nan 8.230 nan 0.000 0.450 182 G N -0.025 108.713 108.800 -0.103 0.000 2.153 182 G HA2 -0.126 3.835 3.960 0.000 0.000 0.252 182 G HA3 -0.126 3.835 3.960 0.000 0.000 0.252 182 G C 0.410 175.282 174.900 -0.047 0.000 0.994 182 G CA 0.156 45.200 45.100 -0.094 0.000 0.698 182 G HN 0.742 nan 8.290 nan 0.000 0.521 183 G N -1.670 107.118 108.800 -0.021 0.000 2.321 183 G HA2 0.690 4.651 3.960 0.000 0.000 0.296 183 G HA3 0.690 4.651 3.960 0.000 0.000 0.296 183 G C -1.729 173.186 174.900 0.026 0.000 1.287 183 G CA 0.402 45.502 45.100 0.000 0.000 0.846 183 G HN 0.332 nan 8.290 nan 0.000 0.508 184 P HA 0.305 nan 4.420 nan 0.000 0.229 184 P C 0.527 177.871 177.300 0.073 0.000 1.160 184 P CA 1.640 64.782 63.100 0.070 0.000 0.777 184 P CB 0.568 32.309 31.700 0.067 0.000 0.814 185 A N -1.085 121.765 122.820 0.050 0.000 2.588 185 A HA 0.472 4.793 4.320 0.000 0.000 0.290 185 A C -1.090 176.496 177.584 0.002 0.000 1.136 185 A CA -0.580 51.482 52.037 0.041 0.000 0.681 185 A CB 1.039 20.088 19.000 0.081 0.000 1.282 185 A HN -0.194 nan 8.150 nan 0.000 0.421 186 V N 2.224 122.093 119.914 -0.074 0.000 2.479 186 V HA 0.350 4.470 4.120 0.000 0.000 0.281 186 V C -0.017 176.158 176.094 0.136 0.000 1.031 186 V CA 0.872 63.093 62.300 -0.130 0.000 1.038 186 V CB 0.447 31.923 31.823 -0.578 0.000 0.981 186 V HN 0.904 nan 8.190 nan 0.000 0.478 187 D N 3.037 123.517 120.400 0.134 0.000 3.009 187 D HA 0.181 4.822 4.640 0.000 0.000 0.318 187 D C 0.918 177.198 176.300 -0.034 0.000 1.273 187 D CA -0.645 53.456 54.000 0.168 0.000 1.001 187 D CB 1.270 42.104 40.800 0.057 0.000 1.411 187 D HN 0.272 nan 8.370 nan 0.000 0.577 188 N N -0.165 118.429 118.700 -0.178 0.000 2.104 188 N HA -0.130 4.611 4.740 0.000 0.000 0.190 188 N C 1.528 176.867 175.510 -0.284 0.000 1.024 188 N CA 2.338 55.165 53.050 -0.370 0.000 0.853 188 N CB -0.209 38.014 38.487 -0.440 0.000 1.008 188 N HN 0.351 nan 8.380 nan 0.000 0.424 189 A N -0.876 121.829 122.820 -0.191 0.000 1.978 189 A HA -0.164 4.157 4.320 0.000 0.000 0.220 189 A C 2.219 179.670 177.584 -0.221 0.000 1.170 189 A CA 2.187 54.123 52.037 -0.167 0.000 0.636 189 A CB -1.130 17.795 19.000 -0.124 0.000 0.810 189 A HN 0.463 nan 8.150 nan 0.000 0.448 190 T N -0.145 114.245 114.554 -0.273 0.000 2.770 190 T HA -0.086 4.264 4.350 0.000 0.000 0.263 190 T C 1.833 176.175 174.700 -0.598 0.000 1.039 190 T CA 1.307 63.119 62.100 -0.480 0.000 1.142 190 T CB -0.379 68.222 68.868 -0.446 0.000 0.868 190 T HN 0.321 nan 8.240 nan 0.000 0.435 191 L N 1.880 122.862 121.223 -0.402 0.000 2.017 191 L HA -0.029 4.311 4.340 0.000 0.000 0.208 191 L C 2.016 178.829 176.870 -0.095 0.000 1.073 191 L CA 1.783 56.445 54.840 -0.296 0.000 0.745 191 L CB -1.075 40.601 42.059 -0.638 0.000 0.894 191 L HN 0.250 nan 8.230 nan 0.000 0.432 192 N N -0.706 117.912 118.700 -0.135 0.000 2.069 192 N HA -0.262 4.478 4.740 0.000 0.000 0.191 192 N C 1.974 177.547 175.510 0.105 0.000 1.031 192 N CA 1.486 54.533 53.050 -0.004 0.000 0.852 192 N CB -0.112 38.335 38.487 -0.067 0.000 1.018 192 N HN 0.478 nan 8.380 nan 0.000 0.423 193 R N -0.655 119.861 120.500 0.026 0.000 2.148 193 R HA -0.047 4.293 4.340 0.000 0.000 0.223 193 R C 1.298 177.764 176.300 0.278 0.000 1.088 193 R CA 0.829 56.984 56.100 0.092 0.000 0.985 193 R CB -0.465 29.828 30.300 -0.012 0.000 0.880 193 R HN 0.170 nan 8.270 nan 0.000 0.451 194 F N 0.917 120.885 119.950 0.030 0.000 2.186 194 F HA -0.021 4.506 4.527 0.000 0.000 0.299 194 F C 2.045 177.906 175.800 0.102 0.000 1.090 194 F CA -0.126 57.888 58.000 0.023 0.000 1.307 194 F CB -0.917 38.067 39.000 -0.026 0.000 1.019 194 F HN -0.060 nan 8.300 nan 0.000 0.489 195 F N 0.432 120.531 119.950 0.249 0.000 2.075 195 F HA -0.232 4.295 4.527 0.000 0.000 0.297 195 F C 2.795 178.746 175.800 0.250 0.000 1.113 195 F CA 1.845 59.987 58.000 0.236 0.000 1.218 195 F CB -0.982 38.164 39.000 0.243 0.000 0.984 195 F HN -0.063 nan 8.300 nan 0.000 0.472 196 S N 0.233 115.997 115.700 0.107 0.000 2.370 196 S HA -0.190 4.280 4.470 0.000 0.000 0.226 196 S C 2.147 176.746 174.600 -0.001 0.000 1.033 196 S CA 1.770 59.969 58.200 -0.002 0.000 1.011 196 S CB -0.604 62.642 63.200 0.077 0.000 0.852 196 S HN 0.446 nan 8.310 nan 0.000 0.457 197 L N 0.184 121.438 121.223 0.052 0.000 2.156 197 L HA -0.007 4.333 4.340 0.000 0.000 0.208 197 L C 2.536 179.420 176.870 0.025 0.000 1.095 197 L CA 1.398 56.260 54.840 0.036 0.000 0.770 197 L CB -0.588 41.488 42.059 0.028 0.000 0.914 197 L HN 0.422 nan 8.230 nan 0.000 0.439 198 H N -1.066 117.949 119.070 -0.092 0.000 2.423 198 H HA -0.226 4.330 4.556 0.000 0.000 0.297 198 H C 2.000 177.246 175.328 -0.136 0.000 1.075 198 H CA 1.602 57.576 56.048 -0.125 0.000 1.342 198 H CB 0.006 29.688 29.762 -0.133 0.000 1.395 198 H HN 0.243 nan 8.280 nan 0.000 0.530 199 Y N -0.139 119.964 120.300 -0.328 0.000 2.184 199 Y HA -0.092 4.458 4.550 0.000 0.000 0.290 199 Y C 2.326 178.165 175.900 -0.101 0.000 1.129 199 Y CA 1.359 59.277 58.100 -0.304 0.000 1.144 199 Y CB -0.675 37.576 38.460 -0.348 0.000 0.995 199 Y HN 0.338 nan 8.280 nan 0.000 0.513 200 L N -0.257 121.093 121.223 0.212 0.000 2.027 200 L HA -0.157 4.183 4.340 0.000 0.000 0.206 200 L C 2.148 179.111 176.870 0.155 0.000 1.074 200 L CA 1.612 56.591 54.840 0.232 0.000 0.745 200 L CB -0.933 41.193 42.059 0.110 0.000 0.898 200 L HN 0.242 nan 8.230 nan 0.000 0.433 201 L N -0.231 121.007 121.223 0.024 0.000 2.043 201 L HA -0.188 4.152 4.340 0.000 0.000 0.212 201 L C -0.055 176.769 176.870 -0.076 0.000 1.075 201 L CA 1.630 56.461 54.840 -0.016 0.000 0.752 201 L CB -2.021 40.017 42.059 -0.034 0.000 0.891 201 L HN 0.279 nan 8.230 nan 0.000 0.432 202 P HA -0.178 nan 4.420 nan 0.000 0.219 202 P C 1.344 178.440 177.300 -0.341 0.000 1.146 202 P CA 1.463 64.366 63.100 -0.328 0.000 0.808 202 P CB -0.011 31.375 31.700 -0.525 0.000 0.779 203 F N -1.615 118.324 119.950 -0.017 0.000 2.293 203 F HA -0.085 4.442 4.527 0.000 0.000 0.297 203 F C 2.267 178.067 175.800 0.001 0.000 1.089 203 F CA 0.799 58.798 58.000 -0.001 0.000 1.377 203 F CB -1.359 37.648 39.000 0.013 0.000 1.051 203 F HN -0.265 nan 8.300 nan 0.000 0.511 204 V N 0.267 120.267 119.914 0.144 0.000 2.358 204 V HA -0.270 3.850 4.120 0.000 0.000 0.246 204 V C 2.335 178.459 176.094 0.051 0.000 1.047 204 V CA 1.602 63.956 62.300 0.090 0.000 1.035 204 V CB -0.541 31.320 31.823 0.063 0.000 0.658 204 V HN 0.252 nan 8.190 nan 0.000 0.452 205 I N 0.592 121.167 120.570 0.010 0.000 2.163 205 I HA -0.286 3.885 4.170 0.000 0.000 0.243 205 I C 2.715 178.842 176.117 0.018 0.000 1.085 205 I CA 1.659 62.954 61.300 -0.007 0.000 1.347 205 I CB -0.663 37.314 38.000 -0.037 0.000 1.044 205 I HN 0.298 nan 8.210 nan 0.000 0.408 206 A N 0.746 123.575 122.820 0.015 0.000 1.917 206 A HA -0.237 4.083 4.320 0.000 0.000 0.219 206 A C 2.533 180.159 177.584 0.070 0.000 1.182 206 A CA 2.150 54.211 52.037 0.039 0.000 0.633 206 A CB -0.901 18.130 19.000 0.051 0.000 0.819 206 A HN 0.472 nan 8.150 nan 0.000 0.448 207 A N -0.397 122.474 122.820 0.085 0.000 1.902 207 A HA -0.019 4.302 4.320 0.000 0.000 0.217 207 A C 2.178 179.816 177.584 0.089 0.000 1.181 207 A CA 1.477 53.565 52.037 0.085 0.000 0.623 207 A CB -0.592 18.460 19.000 0.086 0.000 0.818 207 A HN 0.477 nan 8.150 nan 0.000 0.443 208 L N -0.554 120.716 121.223 0.077 0.000 2.046 208 L HA -0.149 4.192 4.340 0.000 0.000 0.208 208 L C 2.473 179.410 176.870 0.112 0.000 1.077 208 L CA 0.929 55.818 54.840 0.081 0.000 0.747 208 L CB -0.539 41.543 42.059 0.039 0.000 0.896 208 L HN 0.233 nan 8.230 nan 0.000 0.432 209 V N 0.141 120.112 119.914 0.096 0.000 2.490 209 V HA -0.302 3.818 4.120 0.000 0.000 0.250 209 V C 2.723 178.928 176.094 0.184 0.000 1.061 209 V CA 1.714 64.105 62.300 0.150 0.000 1.064 209 V CB -0.780 31.111 31.823 0.114 0.000 0.670 209 V HN 0.488 nan 8.190 nan 0.000 0.461 210 A N 0.013 122.909 122.820 0.127 0.000 1.902 210 A HA -0.159 4.162 4.320 0.000 0.000 0.217 210 A C 2.145 179.825 177.584 0.160 0.000 1.181 210 A CA 1.844 53.939 52.037 0.097 0.000 0.623 210 A CB -0.471 18.566 19.000 0.062 0.000 0.818 210 A HN 0.516 nan 8.150 nan 0.000 0.443 211 I N -1.463 119.236 120.570 0.216 0.000 2.394 211 I HA -0.220 3.950 4.170 0.000 0.000 0.251 211 I C 2.478 178.749 176.117 0.256 0.000 1.136 211 I CA 1.593 63.070 61.300 0.295 0.000 1.425 211 I CB -0.487 37.655 38.000 0.236 0.000 1.079 211 I HN 0.496 nan 8.210 nan 0.000 0.425 212 H N 1.530 120.683 119.070 0.138 0.000 2.321 212 H HA -0.143 4.413 4.556 0.000 0.000 0.300 212 H C 2.138 177.540 175.328 0.123 0.000 1.087 212 H CA 1.978 58.134 56.048 0.181 0.000 1.319 212 H CB -0.141 29.751 29.762 0.216 0.000 1.379 212 H HN 0.201 nan 8.280 nan 0.000 0.501 213 I N -1.023 119.546 120.570 -0.000 0.000 2.226 213 I HA -0.275 3.895 4.170 0.000 0.000 0.245 213 I C 2.210 177.890 176.117 -0.728 0.000 1.100 213 I CA 1.085 61.975 61.300 -0.685 0.000 1.374 213 I CB -0.407 37.390 38.000 -0.339 0.000 1.057 213 I HN 0.403 nan 8.210 nan 0.000 0.413 214 W N 2.156 123.209 121.300 -0.410 0.000 2.335 214 W HA -0.240 4.420 4.660 0.000 0.000 0.311 214 W C 2.589 179.001 176.519 -0.179 0.000 1.213 214 W CA 1.690 58.883 57.345 -0.252 0.000 1.274 214 W CB -0.759 28.634 29.460 -0.111 0.000 1.148 214 W HN 0.135 nan 8.180 nan 0.000 0.498 215 A N 0.702 123.475 122.820 -0.078 0.000 1.865 215 A HA -0.224 4.096 4.320 0.000 0.000 0.217 215 A C 2.056 179.639 177.584 -0.002 0.000 1.191 215 A CA 2.322 54.290 52.037 -0.114 0.000 0.623 215 A CB -1.814 17.187 19.000 0.001 0.000 0.826 215 A HN 0.565 nan 8.150 nan 0.000 0.444 216 F N -1.840 118.123 119.950 0.021 0.000 2.502 216 F HA 0.063 4.590 4.527 0.000 0.000 0.298 216 F C 1.913 177.794 175.800 0.135 0.000 1.111 216 F CA 1.181 59.205 58.000 0.040 0.000 1.445 216 F CB -0.942 38.048 39.000 -0.018 0.000 1.081 216 F HN 0.360 nan 8.300 nan 0.000 0.558 217 H N -0.235 118.699 119.070 -0.228 0.000 2.436 217 H HA -0.030 4.526 4.556 0.000 0.000 0.294 217 H C 1.998 177.358 175.328 0.054 0.000 1.048 217 H CA 1.013 57.026 56.048 -0.058 0.000 1.353 217 H CB 0.267 29.962 29.762 -0.111 0.000 1.414 217 H HN 0.334 nan 8.280 nan 0.000 0.536 218 S N -0.301 115.478 115.700 0.132 0.000 2.402 218 S HA -0.121 4.349 4.470 0.000 0.000 0.229 218 S C 2.273 176.905 174.600 0.054 0.000 1.021 218 S CA 1.730 59.974 58.200 0.073 0.000 0.974 218 S CB -0.125 63.038 63.200 -0.062 0.000 0.800 218 S HN 0.645 nan 8.310 nan 0.000 0.484 219 T N -1.673 112.920 114.554 0.066 0.000 3.015 219 T HA 0.492 4.842 4.350 0.000 0.000 0.250 219 T C 0.938 175.677 174.700 0.064 0.000 1.057 219 T CA 0.502 62.636 62.100 0.056 0.000 1.066 219 T CB 0.093 68.995 68.868 0.056 0.000 0.959 219 T HN 0.636 nan 8.240 nan 0.000 0.488 220 G N 1.733 110.589 108.800 0.093 0.000 2.719 220 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 220 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 220 G C -0.882 174.084 174.900 0.108 0.000 1.201 220 G CA -0.814 44.329 45.100 0.072 0.000 0.768 220 G HN 0.538 nan 8.290 nan 0.000 0.629 221 N N 0.507 119.265 118.700 0.097 0.000 2.416 221 N HA 0.159 4.899 4.740 0.000 0.000 0.246 221 N C 0.543 176.102 175.510 0.082 0.000 1.260 221 N CA 0.151 53.258 53.050 0.095 0.000 0.897 221 N CB 0.680 39.191 38.487 0.041 0.000 1.110 221 N HN 0.742 nan 8.380 nan 0.000 0.439 222 N N 0.317 119.112 118.700 0.158 0.000 2.476 222 N HA 0.163 4.903 4.740 0.000 0.000 0.275 222 N C -1.056 174.562 175.510 0.180 0.000 1.190 222 N CA -0.467 52.673 53.050 0.149 0.000 0.977 222 N CB 0.757 39.340 38.487 0.160 0.000 1.200 222 N HN 0.701 nan 8.380 nan 0.000 0.515 223 N N -0.727 117.985 118.700 0.020 0.000 2.629 223 N HA 0.535 5.275 4.740 0.000 0.000 0.279 223 N C -2.545 172.839 175.510 -0.210 0.000 1.344 223 N CA -1.438 51.407 53.050 -0.343 0.000 0.789 223 N CB 1.557 39.844 38.487 -0.332 0.000 1.508 223 N HN 0.191 nan 8.380 nan 0.000 0.516 224 P HA -0.106 nan 4.420 nan 0.000 0.226 224 P C 0.632 178.035 177.300 0.171 0.000 1.146 224 P CA 1.351 64.381 63.100 -0.117 0.000 0.773 224 P CB -0.020 31.607 31.700 -0.121 0.000 0.772 225 T N -6.436 108.188 114.554 0.118 0.000 3.044 225 T HA 0.298 4.648 4.350 0.000 0.000 0.250 225 T C 1.675 176.528 174.700 0.254 0.000 1.081 225 T CA 0.613 62.874 62.100 0.269 0.000 1.040 225 T CB -0.646 68.362 68.868 0.233 0.000 0.962 225 T HN 0.171 nan 8.240 nan 0.000 0.506 226 G N 0.966 109.846 108.800 0.133 0.000 2.184 226 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 226 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 226 G C 0.076 174.999 174.900 0.038 0.000 0.975 226 G CA 0.143 45.288 45.100 0.075 0.000 0.642 226 G HN 0.768 nan 8.290 nan 0.000 0.536 227 V N 2.151 122.091 119.914 0.044 0.000 2.406 227 V HA 0.406 4.526 4.120 0.000 0.000 0.272 227 V C 0.754 176.843 176.094 -0.007 0.000 1.043 227 V CA -1.067 61.238 62.300 0.008 0.000 0.915 227 V CB 1.490 33.316 31.823 0.005 0.000 0.988 227 V HN 0.306 nan 8.190 nan 0.000 0.466 228 E N 2.683 122.874 120.200 -0.015 0.000 2.428 228 E HA 0.164 4.515 4.350 0.000 0.000 0.257 228 E C -0.133 176.455 176.600 -0.021 0.000 1.197 228 E CA -0.181 56.209 56.400 -0.017 0.000 0.974 228 E CB 1.013 30.703 29.700 -0.017 0.000 0.976 228 E HN 0.380 nan 8.360 nan 0.000 0.463 229 V N 2.097 121.999 119.914 -0.021 0.000 2.649 229 V HA 0.074 4.194 4.120 0.000 0.000 0.292 229 V C 0.870 176.953 176.094 -0.019 0.000 1.055 229 V CA -0.111 62.175 62.300 -0.023 0.000 1.023 229 V CB 0.685 32.496 31.823 -0.020 0.000 0.992 229 V HN 0.455 nan 8.190 nan 0.000 0.480 230 R N 4.157 124.645 120.500 -0.020 0.000 2.449 230 R HA 0.176 4.516 4.340 0.000 0.000 0.296 230 R C 0.627 176.917 176.300 -0.018 0.000 1.047 230 R CA -0.315 55.774 56.100 -0.018 0.000 1.018 230 R CB 0.489 30.778 30.300 -0.018 0.000 0.962 230 R HN 0.502 nan 8.270 nan 0.000 0.428 231 R N 1.227 121.716 120.500 -0.018 0.000 2.290 231 R HA -0.011 4.329 4.340 0.000 0.000 0.197 231 R C 1.593 177.880 176.300 -0.021 0.000 0.913 231 R CA 0.669 56.756 56.100 -0.021 0.000 1.040 231 R CB -0.230 30.057 30.300 -0.020 0.000 0.992 231 R HN 0.729 nan 8.270 nan 0.000 0.500 232 T N -0.854 113.690 114.554 -0.016 0.000 2.803 232 T HA -0.095 4.255 4.350 0.000 0.000 0.269 232 T C 1.093 175.785 174.700 -0.012 0.000 1.052 232 T CA 1.149 63.241 62.100 -0.013 0.000 1.136 232 T CB -0.129 68.732 68.868 -0.011 0.000 0.864 232 T HN 0.250 nan 8.240 nan 0.000 0.467 233 S N -1.064 114.629 115.700 -0.012 0.000 2.537 233 S HA 0.470 4.940 4.470 0.000 0.000 0.271 233 S C 0.177 174.774 174.600 -0.005 0.000 1.148 233 S CA -1.131 57.065 58.200 -0.007 0.000 0.868 233 S CB 2.080 65.278 63.200 -0.003 0.000 1.115 233 S HN 0.075 nan 8.310 nan 0.000 0.461 234 K N 1.067 121.468 120.400 0.001 0.000 2.160 234 K HA -0.166 4.154 4.320 0.000 0.000 0.206 234 K C 2.293 178.900 176.600 0.012 0.000 1.047 234 K CA 1.643 57.937 56.287 0.012 0.000 0.930 234 K CB -0.650 31.868 32.500 0.029 0.000 0.720 234 K HN 0.730 nan 8.250 nan 0.000 0.450 235 A N 2.473 125.298 122.820 0.008 0.000 1.849 235 A HA -0.263 4.057 4.320 0.000 0.000 0.217 235 A C 2.065 179.648 177.584 -0.003 0.000 1.202 235 A CA 2.174 54.213 52.037 0.004 0.000 0.629 235 A CB -0.635 18.367 19.000 0.003 0.000 0.834 235 A HN 0.542 nan 8.150 nan 0.000 0.447 236 E N -0.258 119.939 120.200 -0.006 0.000 2.152 236 E HA 0.051 4.401 4.350 0.000 0.000 0.192 236 E C 2.056 178.646 176.600 -0.016 0.000 0.983 236 E CA 0.926 57.319 56.400 -0.011 0.000 0.818 236 E CB -0.479 29.214 29.700 -0.011 0.000 0.758 236 E HN 0.489 nan 8.360 nan 0.000 0.467 237 A N 1.907 124.719 122.820 -0.012 0.000 1.948 237 A HA -0.262 4.058 4.320 0.000 0.000 0.220 237 A C 2.198 179.771 177.584 -0.018 0.000 1.177 237 A CA 1.830 53.859 52.037 -0.013 0.000 0.636 237 A CB -0.599 18.398 19.000 -0.005 0.000 0.815 237 A HN 0.311 nan 8.150 nan 0.000 0.449 238 Q N -0.589 119.202 119.800 -0.014 0.000 2.230 238 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 238 Q C 1.849 177.813 176.000 -0.060 0.000 0.963 238 Q CA 1.374 57.161 55.803 -0.027 0.000 0.866 238 Q CB -0.122 28.610 28.738 -0.010 0.000 0.931 238 Q HN 0.704 nan 8.270 nan 0.000 0.452 239 K N 0.418 120.789 120.400 -0.048 0.000 2.155 239 K HA -0.099 4.221 4.320 0.000 0.000 0.203 239 K C 1.195 177.743 176.600 -0.088 0.000 1.052 239 K CA 1.037 57.291 56.287 -0.055 0.000 0.948 239 K CB 0.180 32.664 32.500 -0.026 0.000 0.728 239 K HN 0.113 nan 8.250 nan 0.000 0.448 240 D N 0.396 120.748 120.400 -0.080 0.000 2.249 240 D HA -0.042 4.598 4.640 0.000 0.000 0.205 240 D C 1.156 177.371 176.300 -0.142 0.000 0.962 240 D CA 0.975 54.917 54.000 -0.096 0.000 0.860 240 D CB 0.303 41.068 40.800 -0.058 0.000 0.955 240 D HN 0.322 nan 8.370 nan 0.000 0.505 241 T N -2.032 112.447 114.554 -0.124 0.000 2.762 241 T HA 0.659 5.009 4.350 0.000 0.000 0.272 241 T C -0.251 174.351 174.700 -0.164 0.000 0.982 241 T CA -0.744 61.291 62.100 -0.108 0.000 1.013 241 T CB 1.997 70.855 68.868 -0.016 0.000 1.309 241 T HN -0.076 nan 8.240 nan 0.000 0.572 242 V N -3.020 116.836 119.914 -0.096 0.000 3.147 242 V HA 0.781 4.901 4.120 0.000 0.000 0.299 242 V C -3.274 172.878 176.094 0.097 0.000 1.302 242 V CA -2.460 59.744 62.300 -0.160 0.000 1.015 242 V CB 1.798 33.284 31.823 -0.562 0.000 1.086 242 V HN 0.957 nan 8.190 nan 0.000 0.437 243 P HA 0.174 nan 4.420 nan 0.000 0.275 243 P C 0.554 178.083 177.300 0.382 0.000 1.228 243 P CA -0.015 63.250 63.100 0.275 0.000 0.786 243 P CB 0.925 32.758 31.700 0.222 0.000 0.927 244 F N 3.455 123.567 119.950 0.269 0.000 2.091 244 F HA -0.104 4.423 4.527 0.000 0.000 0.299 244 F C 0.786 176.757 175.800 0.285 0.000 1.103 244 F CA 0.901 59.115 58.000 0.356 0.000 1.228 244 F CB -0.380 38.813 39.000 0.321 0.000 0.984 244 F HN 0.355 nan 8.300 nan 0.000 0.477 245 W N 3.556 124.823 121.300 -0.055 0.000 2.390 245 W HA 0.275 4.935 4.660 0.000 0.000 0.312 245 W C -2.227 174.162 176.519 -0.215 0.000 1.123 245 W CA -1.981 55.228 57.345 -0.226 0.000 1.202 245 W CB 1.194 30.564 29.460 -0.149 0.000 1.251 245 W HN -0.046 nan 8.180 nan 0.000 0.511 246 P HA -0.028 nan 4.420 nan 0.000 0.267 246 P C 0.705 177.428 177.300 -0.961 0.000 1.289 246 P CA 0.475 62.525 63.100 -1.751 0.000 0.866 246 P CB 0.294 30.667 31.700 -2.211 0.000 1.309 247 Y N -0.145 119.833 120.300 -0.536 0.000 2.081 247 Y HA -0.189 4.361 4.550 0.000 0.000 0.280 247 Y C 2.173 177.794 175.900 -0.466 0.000 1.163 247 Y CA 1.796 59.595 58.100 -0.502 0.000 1.135 247 Y CB -1.556 36.555 38.460 -0.581 0.000 0.970 247 Y HN -0.126 nan 8.280 nan 0.000 0.498 248 F N -1.647 118.332 119.950 0.048 0.000 2.387 248 F HA -0.018 4.509 4.527 0.000 0.000 0.294 248 F C 2.246 178.029 175.800 -0.029 0.000 1.093 248 F CA 0.012 58.090 58.000 0.131 0.000 1.420 248 F CB -0.640 38.619 39.000 0.433 0.000 1.086 248 F HN -0.046 nan 8.300 nan 0.000 0.531 249 I N 0.200 120.598 120.570 -0.287 0.000 2.248 249 I HA -0.326 3.845 4.170 0.000 0.000 0.248 249 I C 2.318 178.430 176.117 -0.010 0.000 1.107 249 I CA 1.866 63.017 61.300 -0.248 0.000 1.373 249 I CB -0.871 37.010 38.000 -0.199 0.000 1.055 249 I HN 0.153 nan 8.210 nan 0.000 0.418 250 I N 0.087 120.613 120.570 -0.073 0.000 2.500 250 I HA -0.226 3.944 4.170 0.000 0.000 0.252 250 I C 2.537 178.744 176.117 0.150 0.000 1.142 250 I CA 0.838 62.137 61.300 -0.002 0.000 1.451 250 I CB -0.252 37.669 38.000 -0.132 0.000 1.093 250 I HN 0.160 nan 8.210 nan 0.000 0.430 251 K N 0.734 121.275 120.400 0.234 0.000 2.026 251 K HA -0.187 4.133 4.320 0.000 0.000 0.208 251 K C 1.722 178.528 176.600 0.342 0.000 1.048 251 K CA 1.547 58.104 56.287 0.450 0.000 0.929 251 K CB -0.082 32.801 32.500 0.638 0.000 0.713 251 K HN 0.227 nan 8.250 nan 0.000 0.439 252 D N 0.375 120.947 120.400 0.288 0.000 2.106 252 D HA -0.166 4.474 4.640 0.000 0.000 0.191 252 D C 1.942 178.272 176.300 0.050 0.000 0.997 252 D CA 1.231 55.330 54.000 0.164 0.000 0.834 252 D CB -0.324 40.621 40.800 0.243 0.000 0.956 252 D HN -0.045 nan 8.370 nan 0.000 0.448 253 V N 1.219 121.189 119.914 0.093 0.000 2.392 253 V HA -0.235 3.885 4.120 0.000 0.000 0.249 253 V C 2.189 178.304 176.094 0.035 0.000 1.059 253 V CA 1.279 63.609 62.300 0.051 0.000 1.051 253 V CB -0.603 31.272 31.823 0.087 0.000 0.658 253 V HN 0.101 nan 8.190 nan 0.000 0.455 254 F N 1.864 121.790 119.950 -0.040 0.000 2.113 254 F HA -0.079 4.448 4.527 0.000 0.000 0.297 254 F C 2.251 177.956 175.800 -0.159 0.000 1.103 254 F CA 1.251 59.210 58.000 -0.067 0.000 1.248 254 F CB -0.818 38.172 39.000 -0.018 0.000 0.999 254 F HN 0.069 nan 8.300 nan 0.000 0.475 255 A N 0.776 123.214 122.820 -0.637 0.000 1.877 255 A HA -0.171 4.149 4.320 0.000 0.000 0.216 255 A C 2.180 179.417 177.584 -0.578 0.000 1.186 255 A CA 1.754 53.282 52.037 -0.849 0.000 0.620 255 A CB -1.447 17.124 19.000 -0.715 0.000 0.822 255 A HN 0.499 nan 8.150 nan 0.000 0.443 256 L N -0.123 120.871 121.223 -0.381 0.000 2.043 256 L HA -0.158 4.183 4.340 0.000 0.000 0.212 256 L C 2.670 179.360 176.870 -0.300 0.000 1.075 256 L CA 2.285 56.930 54.840 -0.325 0.000 0.752 256 L CB -0.756 41.140 42.059 -0.271 0.000 0.891 256 L HN 0.370 nan 8.230 nan 0.000 0.432 257 A N -1.499 121.169 122.820 -0.253 0.000 1.933 257 A HA -0.125 4.196 4.320 0.000 0.000 0.218 257 A C 2.229 179.720 177.584 -0.156 0.000 1.175 257 A CA 1.862 53.804 52.037 -0.158 0.000 0.628 257 A CB -0.946 18.016 19.000 -0.064 0.000 0.814 257 A HN 0.315 nan 8.150 nan 0.000 0.444 258 V N -0.604 119.129 119.914 -0.302 0.000 2.379 258 V HA -0.189 3.931 4.120 0.000 0.000 0.245 258 V C 2.540 178.555 176.094 -0.131 0.000 1.044 258 V CA 1.791 63.941 62.300 -0.250 0.000 1.036 258 V CB -0.742 30.808 31.823 -0.454 0.000 0.664 258 V HN 0.353 nan 8.190 nan 0.000 0.453 259 V N -0.022 119.790 119.914 -0.169 0.000 2.295 259 V HA -0.245 3.876 4.120 0.000 0.000 0.246 259 V C 2.316 178.451 176.094 0.068 0.000 1.049 259 V CA 1.953 64.226 62.300 -0.045 0.000 1.024 259 V CB -0.510 31.258 31.823 -0.091 0.000 0.648 259 V HN 0.447 nan 8.190 nan 0.000 0.447 260 L N -0.695 120.550 121.223 0.037 0.000 2.191 260 L HA -0.160 4.181 4.340 0.000 0.000 0.212 260 L C 2.426 179.532 176.870 0.393 0.000 1.103 260 L CA 0.832 55.825 54.840 0.254 0.000 0.769 260 L CB -0.571 41.588 42.059 0.167 0.000 0.908 260 L HN 0.363 nan 8.230 nan 0.000 0.438 261 L N -0.196 121.147 121.223 0.200 0.000 2.017 261 L HA -0.154 4.186 4.340 0.000 0.000 0.208 261 L C 2.385 179.383 176.870 0.213 0.000 1.073 261 L CA 1.813 56.764 54.840 0.184 0.000 0.745 261 L CB -0.550 41.559 42.059 0.084 0.000 0.894 261 L HN -0.068 nan 8.230 nan 0.000 0.432 262 V N -0.534 119.486 119.914 0.177 0.000 2.307 262 V HA -0.283 3.837 4.120 0.000 0.000 0.245 262 V C 2.359 178.581 176.094 0.215 0.000 1.045 262 V CA 1.920 64.321 62.300 0.169 0.000 1.024 262 V CB -1.048 30.860 31.823 0.143 0.000 0.651 262 V HN 0.512 nan 8.190 nan 0.000 0.449 263 F N 0.807 120.810 119.950 0.090 0.000 2.091 263 F HA -0.218 4.309 4.527 0.000 0.000 0.299 263 F C 2.042 177.825 175.800 -0.029 0.000 1.103 263 F CA 1.645 59.657 58.000 0.019 0.000 1.228 263 F CB -0.614 38.365 39.000 -0.036 0.000 0.984 263 F HN 0.137 nan 8.300 nan 0.000 0.477 264 F N 0.239 120.145 119.950 -0.072 0.000 2.234 264 F HA -0.024 4.504 4.527 0.000 0.000 0.299 264 F C 2.516 178.264 175.800 -0.086 0.000 1.087 264 F CA 1.111 59.006 58.000 -0.175 0.000 1.340 264 F CB -1.144 37.847 39.000 -0.015 0.000 1.031 264 F HN 0.083 nan 8.300 nan 0.000 0.500 265 A N 0.291 123.235 122.820 0.208 0.000 1.902 265 A HA -0.136 4.184 4.320 0.000 0.000 0.217 265 A C 2.230 179.941 177.584 0.212 0.000 1.181 265 A CA 1.366 53.586 52.037 0.304 0.000 0.623 265 A CB -0.725 18.420 19.000 0.242 0.000 0.818 265 A HN 0.217 nan 8.150 nan 0.000 0.443 266 I N 0.017 120.619 120.570 0.054 0.000 2.113 266 I HA -0.183 3.987 4.170 0.000 0.000 0.238 266 I C 2.547 178.595 176.117 -0.115 0.000 1.070 266 I CA 1.294 62.593 61.300 -0.003 0.000 1.332 266 I CB -1.482 36.523 38.000 0.008 0.000 1.044 266 I HN 0.144 nan 8.210 nan 0.000 0.402 267 V N 1.335 121.073 119.914 -0.293 0.000 2.392 267 V HA -0.209 3.911 4.120 0.000 0.000 0.249 267 V C 2.618 178.557 176.094 -0.260 0.000 1.059 267 V CA 2.069 64.167 62.300 -0.336 0.000 1.051 267 V CB -1.473 30.024 31.823 -0.544 0.000 0.658 267 V HN 0.551 nan 8.190 nan 0.000 0.455 268 G N -1.223 107.413 108.800 -0.274 0.000 2.408 268 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 268 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 268 G C 1.289 175.727 174.900 -0.771 0.000 1.156 268 G CA 0.591 45.382 45.100 -0.516 0.000 0.793 268 G HN 0.516 nan 8.290 nan 0.000 0.535 269 F N -0.095 119.835 119.950 -0.034 0.000 2.678 269 F HA 0.398 4.925 4.527 0.000 0.000 0.291 269 F C 1.464 177.225 175.800 -0.064 0.000 1.123 269 F CA 0.100 58.076 58.000 -0.040 0.000 1.395 269 F CB 0.351 39.333 39.000 -0.031 0.000 1.121 269 F HN 0.035 nan 8.300 nan 0.000 0.592 270 M N -0.369 119.247 119.600 0.027 0.000 3.951 270 M HA 0.357 4.837 4.480 0.000 0.000 0.444 270 M C -2.445 173.833 176.300 -0.037 0.000 1.957 270 M CA -1.099 54.206 55.300 0.007 0.000 0.521 270 M CB 0.840 33.447 32.600 0.011 0.000 1.436 270 M HN -0.300 nan 8.290 nan 0.000 0.525 271 P HA -0.116 nan 4.420 nan 0.000 0.221 271 P C 0.212 177.398 177.300 -0.190 0.000 1.145 271 P CA 1.392 64.250 63.100 -0.403 0.000 0.795 271 P CB 0.090 31.084 31.700 -1.177 0.000 0.775 272 N N -1.768 116.905 118.700 -0.045 0.000 2.236 272 N HA -0.023 4.717 4.740 0.000 0.000 0.196 272 N C 1.447 177.062 175.510 0.175 0.000 1.114 272 N CA -0.163 52.973 53.050 0.143 0.000 0.859 272 N CB -0.337 38.286 38.487 0.227 0.000 0.982 272 N HN 0.149 nan 8.380 nan 0.000 0.493 273 Y N 1.805 122.129 120.300 0.039 0.000 2.145 273 Y HA -0.014 4.536 4.550 0.000 0.000 0.286 273 Y C 1.688 177.618 175.900 0.051 0.000 1.145 273 Y CA 1.398 59.519 58.100 0.035 0.000 1.148 273 Y CB -0.216 38.252 38.460 0.013 0.000 0.981 273 Y HN -0.048 nan 8.280 nan 0.000 0.507 274 L N 0.374 121.611 121.223 0.024 0.000 2.645 274 L HA 0.195 4.535 4.340 0.000 0.000 0.235 274 L C 1.051 177.980 176.870 0.098 0.000 1.150 274 L CA 0.085 54.924 54.840 -0.002 0.000 0.911 274 L CB -0.848 41.332 42.059 0.201 0.000 1.077 274 L HN 0.250 nan 8.230 nan 0.000 0.438 275 G N -2.327 106.519 108.800 0.076 0.000 2.932 275 G HA2 0.299 4.259 3.960 0.000 0.000 0.283 275 G HA3 0.299 4.259 3.960 0.000 0.000 0.283 275 G C -1.482 173.485 174.900 0.112 0.000 1.336 275 G CA -0.350 44.829 45.100 0.132 0.000 1.056 275 G HN 0.006 nan 8.290 nan 0.000 0.522 276 H N 0.317 119.446 119.070 0.097 0.000 2.551 276 H HA 0.360 4.916 4.556 0.000 0.000 0.321 276 H C -1.696 173.710 175.328 0.129 0.000 1.028 276 H CA -1.885 54.221 56.048 0.097 0.000 1.215 276 H CB 2.318 32.146 29.762 0.110 0.000 1.414 276 H HN 0.064 nan 8.280 nan 0.000 0.480 277 P HA -0.146 nan 4.420 nan 0.000 0.217 277 P C 0.793 178.352 177.300 0.433 0.000 1.148 277 P CA 1.073 64.404 63.100 0.385 0.000 0.834 277 P CB 0.480 32.323 31.700 0.238 0.000 0.783 278 D N -1.787 118.940 120.400 0.546 0.000 2.350 278 D HA -0.081 4.559 4.640 0.000 0.000 0.216 278 D C 1.298 177.702 176.300 0.173 0.000 0.968 278 D CA 0.712 54.885 54.000 0.289 0.000 0.894 278 D CB -0.705 40.183 40.800 0.148 0.000 0.909 278 D HN 0.107 nan 8.370 nan 0.000 0.520 279 N N -0.533 118.248 118.700 0.137 0.000 2.383 279 N HA -0.071 4.669 4.740 0.000 0.000 0.192 279 N C 0.065 175.628 175.510 0.088 0.000 1.141 279 N CA 0.152 53.218 53.050 0.027 0.000 0.851 279 N CB -0.053 38.367 38.487 -0.112 0.000 0.976 279 N HN 0.139 nan 8.380 nan 0.000 0.465 280 Y N -0.358 120.113 120.300 0.286 0.000 2.532 280 Y HA 0.395 4.945 4.550 0.000 0.000 0.283 280 Y C -0.007 176.129 175.900 0.392 0.000 1.181 280 Y CA -0.243 58.075 58.100 0.364 0.000 1.256 280 Y CB 0.179 38.790 38.460 0.252 0.000 1.112 280 Y HN -0.060 nan 8.280 nan 0.000 0.521 281 I N 0.069 120.854 120.570 0.358 0.000 2.474 281 I HA 0.219 4.389 4.170 0.000 0.000 0.294 281 I C -0.150 175.891 176.117 -0.127 0.000 1.005 281 I CA -1.017 60.344 61.300 0.101 0.000 1.113 281 I CB 1.918 39.973 38.000 0.091 0.000 1.289 281 I HN -0.028 nan 8.210 nan 0.000 0.436 282 E N 3.826 123.741 120.200 -0.475 0.000 2.392 282 E HA 0.272 4.623 4.350 0.000 0.000 0.264 282 E C 0.084 176.492 176.600 -0.321 0.000 1.024 282 E CA -0.439 55.582 56.400 -0.632 0.000 0.903 282 E CB 0.741 30.054 29.700 -0.646 0.000 0.963 282 E HN 0.681 nan 8.360 nan 0.000 0.432 283 A N 3.748 126.361 122.820 -0.345 0.000 2.584 283 A HA -0.081 4.240 4.320 0.000 0.000 0.239 283 A C 0.140 177.436 177.584 -0.479 0.000 1.043 283 A CA 0.228 51.951 52.037 -0.523 0.000 0.756 283 A CB -0.039 18.325 19.000 -1.059 0.000 0.963 283 A HN 0.523 nan 8.150 nan 0.000 0.511 284 N N 3.364 121.815 118.700 -0.415 0.000 2.573 284 N HA 0.377 5.117 4.740 0.000 0.000 0.262 284 N C -2.412 172.890 175.510 -0.347 0.000 1.029 284 N CA -2.167 50.717 53.050 -0.276 0.000 0.882 284 N CB 1.769 40.222 38.487 -0.057 0.000 1.204 284 N HN 0.172 nan 8.380 nan 0.000 0.519 285 P HA 0.009 nan 4.420 nan 0.000 0.228 285 P C 0.704 178.066 177.300 0.103 0.000 1.151 285 P CA 0.876 63.616 63.100 -0.600 0.000 0.770 285 P CB 0.379 31.763 31.700 -0.525 0.000 0.786 286 L N -1.444 119.845 121.223 0.109 0.000 2.769 286 L HA 0.312 4.652 4.340 0.000 0.000 0.240 286 L C 0.814 177.775 176.870 0.151 0.000 1.163 286 L CA -0.182 54.748 54.840 0.151 0.000 0.962 286 L CB 0.023 42.114 42.059 0.053 0.000 1.258 286 L HN -0.049 nan 8.230 nan 0.000 0.513 287 R N -0.248 120.403 120.500 0.251 0.000 2.647 287 R HA 0.272 4.612 4.340 0.000 0.000 0.260 287 R C -1.418 174.812 176.300 -0.115 0.000 1.154 287 R CA -0.282 55.837 56.100 0.033 0.000 1.029 287 R CB 1.415 31.721 30.300 0.010 0.000 1.262 287 R HN -0.169 nan 8.270 nan 0.000 0.437 288 T N 5.978 120.189 114.554 -0.572 0.000 2.767 288 T HA 0.367 4.717 4.350 0.000 0.000 0.288 288 T C -2.408 172.033 174.700 -0.431 0.000 0.963 288 T CA -1.252 60.263 62.100 -0.975 0.000 1.019 288 T CB 1.437 69.564 68.868 -1.236 0.000 0.923 288 T HN 0.435 nan 8.240 nan 0.000 0.468 289 P HA 0.168 nan 4.420 nan 0.000 0.267 289 P C 0.479 177.661 177.300 -0.196 0.000 1.200 289 P CA -0.211 62.803 63.100 -0.144 0.000 0.772 289 P CB 0.448 32.122 31.700 -0.043 0.000 0.855 290 A N 2.702 125.377 122.820 -0.243 0.000 2.015 290 A HA -0.156 4.165 4.320 0.000 0.000 0.219 290 A C 1.027 178.326 177.584 -0.476 0.000 1.163 290 A CA 1.334 53.134 52.037 -0.395 0.000 0.646 290 A CB -0.806 17.875 19.000 -0.532 0.000 0.806 290 A HN 0.610 nan 8.150 nan 0.000 0.448 291 H N -1.054 118.034 119.070 0.031 0.000 2.503 291 H HA 0.295 4.851 4.556 0.000 0.000 0.296 291 H C -0.012 175.405 175.328 0.149 0.000 1.097 291 H CA -0.874 55.219 56.048 0.075 0.000 1.055 291 H CB -0.482 29.332 29.762 0.086 0.000 1.580 291 H HN 0.485 nan 8.280 nan 0.000 0.546 292 I N 1.829 122.450 120.570 0.085 0.000 2.752 292 I HA -0.020 4.150 4.170 0.000 0.000 0.289 292 I C -0.645 175.508 176.117 0.060 0.000 1.197 292 I CA 0.451 61.760 61.300 0.014 0.000 1.432 292 I CB 0.142 38.113 38.000 -0.049 0.000 1.359 292 I HN -0.162 nan 8.210 nan 0.000 0.571 293 V N 7.297 127.238 119.914 0.045 0.000 2.891 293 V HA 0.393 4.513 4.120 0.000 0.000 0.304 293 V C -2.261 173.749 176.094 -0.141 0.000 1.171 293 V CA -1.187 61.085 62.300 -0.047 0.000 0.943 293 V CB 1.746 33.603 31.823 0.057 0.000 1.037 293 V HN 0.684 nan 8.190 nan 0.000 0.427 294 P HA 0.288 nan 4.420 nan 0.000 0.273 294 P C -0.664 176.430 177.300 -0.344 0.000 1.250 294 P CA -0.470 62.418 63.100 -0.353 0.000 0.793 294 P CB 0.460 31.859 31.700 -0.502 0.000 1.011 295 E N 0.757 120.636 120.200 -0.534 0.000 2.384 295 E HA -0.057 4.293 4.350 0.000 0.000 0.266 295 E C 1.115 177.164 176.600 -0.918 0.000 1.012 295 E CA -0.031 55.818 56.400 -0.918 0.000 0.901 295 E CB -0.097 28.633 29.700 -1.616 0.000 0.967 295 E HN 0.539 nan 8.360 nan 0.000 0.435 296 W N 4.556 125.482 121.300 -0.624 0.000 2.290 296 W HA -0.361 4.299 4.660 0.000 0.000 0.311 296 W C 0.914 177.247 176.519 -0.311 0.000 1.238 296 W CA 1.398 58.515 57.345 -0.380 0.000 1.255 296 W CB -1.005 28.330 29.460 -0.209 0.000 1.145 296 W HN 0.754 nan 8.180 nan 0.000 0.506 297 Y N -2.381 117.019 120.300 -1.501 0.000 2.680 297 Y HA 0.083 4.633 4.550 0.000 0.000 0.303 297 Y C 1.578 177.230 175.900 -0.413 0.000 1.166 297 Y CA 0.141 57.517 58.100 -1.207 0.000 1.344 297 Y CB -1.752 35.588 38.460 -1.866 0.000 1.002 297 Y HN -0.195 nan 8.280 nan 0.000 0.537 298 F N -0.380 119.281 119.950 -0.482 0.000 2.717 298 F HA 0.230 4.757 4.527 0.000 0.000 0.297 298 F C 1.813 177.540 175.800 -0.122 0.000 1.113 298 F CA -0.954 56.917 58.000 -0.216 0.000 1.319 298 F CB -0.589 38.205 39.000 -0.342 0.000 1.097 298 F HN 0.113 nan 8.300 nan 0.000 0.595 299 L N 1.469 122.682 121.223 -0.016 0.000 1.997 299 L HA -0.230 4.110 4.340 0.000 0.000 0.216 299 L C -0.078 176.740 176.870 -0.087 0.000 1.074 299 L CA 1.957 56.782 54.840 -0.025 0.000 0.763 299 L CB -2.078 39.944 42.059 -0.061 0.000 0.890 299 L HN 0.020 nan 8.230 nan 0.000 0.434 300 P HA -0.220 nan 4.420 nan 0.000 0.216 300 P C 1.540 178.452 177.300 -0.646 0.000 1.153 300 P CA 1.870 64.578 63.100 -0.654 0.000 0.858 300 P CB -0.152 30.807 31.700 -1.236 0.000 0.789 301 F N -1.788 118.039 119.950 -0.205 0.000 2.325 301 F HA -0.073 4.455 4.527 0.000 0.000 0.299 301 F C 2.743 178.462 175.800 -0.135 0.000 1.090 301 F CA 0.708 58.583 58.000 -0.209 0.000 1.392 301 F CB -1.560 37.307 39.000 -0.222 0.000 1.053 301 F HN -0.116 nan 8.300 nan 0.000 0.521 302 Y N 1.043 121.288 120.300 -0.093 0.000 2.200 302 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 302 Y C 2.320 178.147 175.900 -0.122 0.000 1.137 302 Y CA 1.011 59.045 58.100 -0.110 0.000 1.163 302 Y CB -0.754 37.643 38.460 -0.104 0.000 0.988 302 Y HN -0.033 nan 8.280 nan 0.000 0.518 303 A N 0.876 123.578 122.820 -0.196 0.000 1.883 303 A HA -0.183 4.137 4.320 0.000 0.000 0.217 303 A C 2.341 179.765 177.584 -0.266 0.000 1.186 303 A CA 2.096 53.947 52.037 -0.310 0.000 0.624 303 A CB -1.203 17.661 19.000 -0.227 0.000 0.822 303 A HN 0.589 nan 8.150 nan 0.000 0.444 304 I N -0.759 119.703 120.570 -0.180 0.000 2.163 304 I HA -0.267 3.903 4.170 0.000 0.000 0.243 304 I C 2.544 178.702 176.117 0.067 0.000 1.085 304 I CA 1.592 62.874 61.300 -0.030 0.000 1.347 304 I CB -0.337 37.678 38.000 0.026 0.000 1.044 304 I HN 0.463 nan 8.210 nan 0.000 0.408 305 L N 1.660 122.884 121.223 0.001 0.000 1.989 305 L HA -0.235 4.105 4.340 0.000 0.000 0.211 305 L C 2.783 179.638 176.870 -0.025 0.000 1.071 305 L CA 1.785 56.650 54.840 0.042 0.000 0.749 305 L CB -0.338 41.701 42.059 -0.033 0.000 0.890 305 L HN 0.224 nan 8.230 nan 0.000 0.431 306 R N -0.357 119.991 120.500 -0.253 0.000 2.323 306 R HA 0.102 4.442 4.340 0.000 0.000 0.198 306 R C 1.766 177.905 176.300 -0.270 0.000 0.988 306 R CA 0.750 56.691 56.100 -0.264 0.000 1.041 306 R CB -0.538 29.510 30.300 -0.420 0.000 0.926 306 R HN 0.365 nan 8.270 nan 0.000 0.476 307 A N 1.298 123.907 122.820 -0.352 0.000 2.015 307 A HA 0.024 4.344 4.320 0.000 0.000 0.219 307 A C 0.305 177.498 177.584 -0.651 0.000 1.163 307 A CA 0.391 52.096 52.037 -0.555 0.000 0.646 307 A CB -0.282 18.267 19.000 -0.752 0.000 0.806 307 A HN 0.307 nan 8.150 nan 0.000 0.448 308 F N 2.089 121.973 119.950 -0.110 0.000 2.567 308 F HA 0.273 4.800 4.527 0.000 0.000 0.352 308 F C 1.222 176.940 175.800 -0.137 0.000 1.229 308 F CA -0.099 57.822 58.000 -0.132 0.000 1.228 308 F CB -0.214 38.785 39.000 -0.001 0.000 1.568 308 F HN 0.107 nan 8.300 nan 0.000 0.634 309 T N -1.827 112.682 114.554 -0.076 0.000 2.862 309 T HA 0.562 4.912 4.350 0.000 0.000 0.276 309 T C 1.460 176.123 174.700 -0.062 0.000 0.974 309 T CA -0.333 61.727 62.100 -0.066 0.000 0.966 309 T CB 1.489 70.292 68.868 -0.107 0.000 1.072 309 T HN 0.380 nan 8.240 nan 0.000 0.538 310 A N 0.151 122.948 122.820 -0.039 0.000 2.024 310 A HA -0.073 4.247 4.320 0.000 0.000 0.220 310 A C 1.866 179.431 177.584 -0.031 0.000 1.164 310 A CA 1.478 53.500 52.037 -0.025 0.000 0.643 310 A CB -0.916 18.081 19.000 -0.004 0.000 0.806 310 A HN 0.868 nan 8.150 nan 0.000 0.451 311 D N -0.479 119.890 120.400 -0.052 0.000 2.363 311 D HA 0.084 4.724 4.640 0.000 0.000 0.220 311 D C 0.424 176.673 176.300 -0.085 0.000 0.994 311 D CA 0.249 54.224 54.000 -0.043 0.000 0.890 311 D CB 0.003 40.770 40.800 -0.056 0.000 0.906 311 D HN 0.204 nan 8.370 nan 0.000 0.530 312 V N 1.221 121.044 119.914 -0.152 0.000 2.775 312 V HA -0.065 4.055 4.120 0.000 0.000 0.299 312 V C 1.249 177.300 176.094 -0.070 0.000 1.062 312 V CA -0.508 61.651 62.300 -0.235 0.000 1.063 312 V CB 1.281 32.967 31.823 -0.230 0.000 0.994 312 V HN 0.163 nan 8.190 nan 0.000 0.483 313 W N 2.166 123.406 121.300 -0.099 0.000 2.418 313 W HA -0.025 4.635 4.660 0.000 0.000 0.292 313 W C 1.942 178.404 176.519 -0.095 0.000 1.213 313 W CA 0.593 57.893 57.345 -0.075 0.000 1.283 313 W CB -1.240 28.203 29.460 -0.030 0.000 1.119 313 W HN 0.443 nan 8.180 nan 0.000 0.542 314 V N 0.195 120.164 119.914 0.093 0.000 2.515 314 V HA -0.254 3.866 4.120 0.000 0.000 0.250 314 V C 2.162 178.146 176.094 -0.183 0.000 1.058 314 V CA 1.345 63.656 62.300 0.017 0.000 1.064 314 V CB -1.332 30.529 31.823 0.063 0.000 0.675 314 V HN -0.051 nan 8.190 nan 0.000 0.461 315 V N -0.396 119.223 119.914 -0.492 0.000 2.358 315 V HA -0.316 3.804 4.120 0.000 0.000 0.246 315 V C 2.465 178.471 176.094 -0.146 0.000 1.047 315 V CA 2.040 63.963 62.300 -0.627 0.000 1.035 315 V CB -0.685 30.783 31.823 -0.592 0.000 0.658 315 V HN 0.519 nan 8.190 nan 0.000 0.452 316 Q N -0.555 119.218 119.800 -0.044 0.000 2.084 316 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 316 Q C 2.238 178.281 176.000 0.072 0.000 0.978 316 Q CA 1.708 57.533 55.803 0.036 0.000 0.844 316 Q CB -0.186 28.587 28.738 0.058 0.000 0.898 316 Q HN 0.586 nan 8.270 nan 0.000 0.426 317 I N 0.274 120.883 120.570 0.066 0.000 2.076 317 I HA -0.338 3.832 4.170 0.000 0.000 0.237 317 I C 2.390 178.591 176.117 0.139 0.000 1.059 317 I CA 1.198 62.555 61.300 0.094 0.000 1.317 317 I CB -0.698 37.351 38.000 0.082 0.000 1.037 317 I HN 0.230 nan 8.210 nan 0.000 0.398 318 A N 0.928 123.820 122.820 0.120 0.000 1.917 318 A HA -0.328 3.992 4.320 0.000 0.000 0.219 318 A C 2.027 179.667 177.584 0.094 0.000 1.182 318 A CA 2.653 54.766 52.037 0.125 0.000 0.633 318 A CB -1.200 17.950 19.000 0.250 0.000 0.819 318 A HN 0.566 nan 8.150 nan 0.000 0.448 319 N N -1.673 117.089 118.700 0.103 0.000 2.205 319 N HA -0.167 4.573 4.740 0.000 0.000 0.186 319 N C 1.339 176.883 175.510 0.057 0.000 1.015 319 N CA 1.817 54.919 53.050 0.088 0.000 0.862 319 N CB -0.319 38.220 38.487 0.086 0.000 0.986 319 N HN 0.484 nan 8.380 nan 0.000 0.429 320 F N 0.715 120.627 119.950 -0.063 0.000 2.094 320 F HA 0.156 4.683 4.527 0.000 0.000 0.291 320 F C 1.895 177.530 175.800 -0.274 0.000 1.109 320 F CA 1.027 58.953 58.000 -0.123 0.000 1.221 320 F CB -0.422 38.521 39.000 -0.095 0.000 1.014 320 F HN 0.009 nan 8.300 nan 0.000 0.473 321 I N 0.392 120.802 120.570 -0.266 0.000 2.194 321 I HA -0.335 3.835 4.170 0.000 0.000 0.246 321 I C 2.391 178.090 176.117 -0.696 0.000 1.093 321 I CA 1.798 62.825 61.300 -0.456 0.000 1.355 321 I CB -0.813 37.106 38.000 -0.135 0.000 1.046 321 I HN 0.357 nan 8.210 nan 0.000 0.413 322 S N -0.048 115.420 115.700 -0.387 0.000 2.603 322 S HA -0.032 4.438 4.470 0.000 0.000 0.220 322 S C 0.795 175.340 174.600 -0.092 0.000 0.967 322 S CA -0.266 57.820 58.200 -0.191 0.000 0.920 322 S CB -0.565 62.639 63.200 0.006 0.000 0.773 322 S HN 0.423 nan 8.310 nan 0.000 0.529 323 F N 0.567 120.430 119.950 -0.146 0.000 3.058 323 F HA -0.104 4.424 4.527 0.000 0.000 0.295 323 F C 1.390 177.157 175.800 -0.056 0.000 0.875 323 F CA 0.579 58.498 58.000 -0.134 0.000 1.150 323 F CB -1.987 36.947 39.000 -0.110 0.000 1.175 323 F HN 0.540 nan 8.300 nan 0.000 0.599 324 G N -0.750 108.081 108.800 0.052 0.000 2.179 324 G HA2 -0.360 3.601 3.960 0.000 0.000 0.260 324 G HA3 -0.360 3.601 3.960 0.000 0.000 0.260 324 G C 1.002 175.952 174.900 0.084 0.000 0.977 324 G CA 0.277 45.421 45.100 0.074 0.000 0.641 324 G HN 0.569 nan 8.290 nan 0.000 0.533 325 I N 0.306 120.935 120.570 0.098 0.000 2.500 325 I HA 0.168 4.338 4.170 0.000 0.000 0.252 325 I C 1.317 177.525 176.117 0.152 0.000 1.142 325 I CA 0.877 62.233 61.300 0.093 0.000 1.451 325 I CB 0.038 38.095 38.000 0.095 0.000 1.093 325 I HN 0.180 nan 8.210 nan 0.000 0.430 326 I N 2.529 123.213 120.570 0.190 0.000 2.316 326 I HA 0.074 4.244 4.170 0.000 0.000 0.286 326 I C -0.404 175.846 176.117 0.221 0.000 1.107 326 I CA -0.662 60.808 61.300 0.282 0.000 1.219 326 I CB -0.243 37.892 38.000 0.225 0.000 1.455 326 I HN 0.148 nan 8.210 nan 0.000 0.498 327 D N 4.396 124.924 120.400 0.214 0.000 2.511 327 D HA 0.298 4.939 4.640 0.000 0.000 0.276 327 D C 1.277 177.683 176.300 0.177 0.000 1.220 327 D CA -0.620 53.470 54.000 0.151 0.000 1.077 327 D CB 0.778 41.645 40.800 0.111 0.000 1.126 327 D HN 0.266 nan 8.370 nan 0.000 0.583 328 A N -0.526 122.360 122.820 0.111 0.000 1.908 328 A HA -0.226 4.094 4.320 0.000 0.000 0.218 328 A C 2.002 179.691 177.584 0.175 0.000 1.181 328 A CA 2.174 54.277 52.037 0.111 0.000 0.627 328 A CB -0.891 18.139 19.000 0.049 0.000 0.818 328 A HN 0.645 nan 8.150 nan 0.000 0.445 329 K N -1.599 118.892 120.400 0.152 0.000 1.991 329 K HA -0.201 4.120 4.320 0.000 0.000 0.212 329 K C 1.822 178.561 176.600 0.231 0.000 1.049 329 K CA 1.934 58.316 56.287 0.157 0.000 0.932 329 K CB -0.379 32.195 32.500 0.123 0.000 0.717 329 K HN 0.374 nan 8.250 nan 0.000 0.441 330 F N 0.825 120.814 119.950 0.065 0.000 2.234 330 F HA -0.101 4.426 4.527 0.000 0.000 0.299 330 F C 1.830 177.651 175.800 0.035 0.000 1.087 330 F CA 0.630 58.652 58.000 0.036 0.000 1.340 330 F CB -0.548 38.464 39.000 0.021 0.000 1.031 330 F HN 0.068 nan 8.300 nan 0.000 0.500 331 F N 0.633 120.517 119.950 -0.109 0.000 2.134 331 F HA 0.010 4.537 4.527 0.000 0.000 0.299 331 F C 2.449 178.073 175.800 -0.292 0.000 1.097 331 F CA 1.819 59.645 58.000 -0.291 0.000 1.264 331 F CB -1.033 37.836 39.000 -0.219 0.000 1.001 331 F HN -0.035 nan 8.300 nan 0.000 0.479 332 G N -0.280 108.632 108.800 0.186 0.000 2.418 332 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 332 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 332 G C 1.750 176.668 174.900 0.030 0.000 1.158 332 G CA 1.163 46.374 45.100 0.184 0.000 0.771 332 G HN 0.334 nan 8.290 nan 0.000 0.545 333 V N 0.774 120.692 119.914 0.006 0.000 2.358 333 V HA -0.093 4.027 4.120 0.000 0.000 0.246 333 V C 2.892 178.975 176.094 -0.019 0.000 1.047 333 V CA 1.354 63.678 62.300 0.039 0.000 1.035 333 V CB -0.363 31.544 31.823 0.140 0.000 0.658 333 V HN 0.332 nan 8.190 nan 0.000 0.452 334 L N -0.042 120.987 121.223 -0.325 0.000 2.056 334 L HA -0.114 4.226 4.340 0.000 0.000 0.207 334 L C 2.724 179.421 176.870 -0.288 0.000 1.078 334 L CA 1.442 56.034 54.840 -0.413 0.000 0.749 334 L CB -0.750 40.831 42.059 -0.797 0.000 0.901 334 L HN 0.348 nan 8.230 nan 0.000 0.433 335 A N -0.301 122.284 122.820 -0.391 0.000 1.877 335 A HA -0.281 4.039 4.320 0.000 0.000 0.216 335 A C 2.339 180.025 177.584 0.170 0.000 1.186 335 A CA 2.025 53.938 52.037 -0.206 0.000 0.620 335 A CB -0.532 18.289 19.000 -0.298 0.000 0.822 335 A HN 0.409 nan 8.150 nan 0.000 0.443 336 M N -1.827 117.810 119.600 0.060 0.000 2.067 336 M HA -0.107 4.374 4.480 0.000 0.000 0.260 336 M C 1.866 178.114 176.300 -0.088 0.000 1.069 336 M CA 1.936 57.234 55.300 -0.003 0.000 1.117 336 M CB -0.214 32.286 32.600 -0.167 0.000 1.334 336 M HN 0.376 nan 8.290 nan 0.000 0.407 337 F N -0.008 119.925 119.950 -0.028 0.000 2.234 337 F HA 0.011 4.538 4.527 0.000 0.000 0.299 337 F C 2.461 178.276 175.800 0.026 0.000 1.087 337 F CA 1.455 59.425 58.000 -0.049 0.000 1.340 337 F CB -1.124 37.816 39.000 -0.100 0.000 1.031 337 F HN 0.264 nan 8.300 nan 0.000 0.500 338 G N -0.492 108.441 108.800 0.221 0.000 2.422 338 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 338 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 338 G C 1.903 177.022 174.900 0.366 0.000 1.146 338 G CA 0.735 45.998 45.100 0.272 0.000 0.769 338 G HN 0.428 nan 8.290 nan 0.000 0.547 339 A N 0.578 123.594 122.820 0.327 0.000 1.972 339 A HA 0.075 4.395 4.320 0.000 0.000 0.219 339 A C 2.353 180.089 177.584 0.254 0.000 1.169 339 A CA 1.192 53.279 52.037 0.083 0.000 0.635 339 A CB -0.267 18.653 19.000 -0.134 0.000 0.810 339 A HN 0.401 nan 8.150 nan 0.000 0.446 340 I N -1.103 119.588 120.570 0.201 0.000 2.333 340 I HA -0.140 4.031 4.170 0.000 0.000 0.246 340 I C 2.324 178.515 176.117 0.125 0.000 1.106 340 I CA 0.781 62.182 61.300 0.169 0.000 1.411 340 I CB -0.213 37.809 38.000 0.037 0.000 1.082 340 I HN 0.372 nan 8.210 nan 0.000 0.420 341 L N 1.172 122.472 121.223 0.128 0.000 2.083 341 L HA -0.140 4.200 4.340 0.000 0.000 0.209 341 L C 2.486 179.391 176.870 0.058 0.000 1.083 341 L CA 1.873 56.775 54.840 0.103 0.000 0.752 341 L CB -0.524 41.600 42.059 0.108 0.000 0.899 341 L HN 0.243 nan 8.230 nan 0.000 0.433 342 V N -2.716 117.206 119.914 0.014 0.000 2.626 342 V HA -0.242 3.878 4.120 0.000 0.000 0.252 342 V C 2.395 178.231 176.094 -0.429 0.000 1.067 342 V CA 1.856 64.087 62.300 -0.114 0.000 1.081 342 V CB -1.048 30.733 31.823 -0.069 0.000 0.686 342 V HN 0.616 nan 8.190 nan 0.000 0.468 343 M N 0.946 120.237 119.600 -0.516 0.000 2.229 343 M HA 0.061 4.541 4.480 0.000 0.000 0.264 343 M C 2.170 178.514 176.300 0.073 0.000 1.063 343 M CA 1.854 56.830 55.300 -0.541 0.000 1.114 343 M CB -0.282 32.201 32.600 -0.195 0.000 1.387 343 M HN 0.445 nan 8.290 nan 0.000 0.420 344 A N 0.270 123.183 122.820 0.155 0.000 1.968 344 A HA -0.028 4.293 4.320 0.000 0.000 0.217 344 A C 1.832 179.698 177.584 0.469 0.000 1.169 344 A CA 1.058 53.313 52.037 0.364 0.000 0.638 344 A CB -0.733 18.390 19.000 0.204 0.000 0.812 344 A HN 0.589 nan 8.150 nan 0.000 0.446 345 L N -0.713 120.681 121.223 0.286 0.000 2.591 345 L HA 0.031 4.371 4.340 0.000 0.000 0.228 345 L C 2.132 179.194 176.870 0.320 0.000 1.133 345 L CA 0.015 55.094 54.840 0.399 0.000 0.880 345 L CB -0.134 42.065 42.059 0.233 0.000 1.033 345 L HN 0.251 nan 8.230 nan 0.000 0.450 346 V N 1.929 121.878 119.914 0.058 0.000 2.439 346 V HA -0.213 3.907 4.120 0.000 0.000 0.253 346 V C -0.307 175.631 176.094 -0.260 0.000 1.074 346 V CA 2.080 64.288 62.300 -0.153 0.000 1.076 346 V CB -0.565 30.974 31.823 -0.473 0.000 0.664 346 V HN 0.321 nan 8.190 nan 0.000 0.461 347 P HA -0.126 nan 4.420 nan 0.000 0.218 347 P C 1.155 178.133 177.300 -0.538 0.000 1.148 347 P CA 1.614 64.412 63.100 -0.503 0.000 0.822 347 P CB -0.133 30.902 31.700 -1.107 0.000 0.784 348 W N -1.822 119.496 121.300 0.029 0.000 3.278 348 W HA 0.313 4.974 4.660 0.000 0.000 0.308 348 W C 1.209 177.740 176.519 0.020 0.000 1.253 348 W CA 0.148 57.510 57.345 0.029 0.000 1.759 348 W CB -0.104 29.375 29.460 0.031 0.000 1.093 348 W HN 0.012 nan 8.180 nan 0.000 0.648 349 L N -0.658 120.663 121.223 0.165 0.000 2.470 349 L HA 0.115 4.456 4.340 0.000 0.000 0.219 349 L C 0.729 177.616 176.870 0.029 0.000 1.071 349 L CA 0.459 55.359 54.840 0.101 0.000 0.850 349 L CB -0.140 41.987 42.059 0.114 0.000 1.040 349 L HN -0.340 nan 8.230 nan 0.000 0.475 350 D N 0.863 121.276 120.400 0.022 0.000 2.374 350 D HA 0.019 4.660 4.640 0.000 0.000 0.240 350 D C 1.096 177.390 176.300 -0.010 0.000 1.229 350 D CA 0.104 54.114 54.000 0.017 0.000 0.895 350 D CB 1.357 42.230 40.800 0.120 0.000 1.046 350 D HN 0.116 nan 8.370 nan 0.000 0.498 351 T N 0.016 114.559 114.554 -0.018 0.000 3.100 351 T HA 0.016 4.366 4.350 0.000 0.000 0.253 351 T C 1.127 175.804 174.700 -0.038 0.000 1.118 351 T CA -0.351 61.736 62.100 -0.021 0.000 1.058 351 T CB 0.065 68.927 68.868 -0.009 0.000 0.953 351 T HN 0.211 nan 8.240 nan 0.000 0.515 352 S N 3.202 118.872 115.700 -0.050 0.000 2.549 352 S HA 0.219 4.689 4.470 0.000 0.000 0.283 352 S C -1.187 173.356 174.600 -0.095 0.000 1.320 352 S CA -1.240 56.920 58.200 -0.067 0.000 1.058 352 S CB 0.959 64.108 63.200 -0.084 0.000 0.882 352 S HN 0.221 nan 8.310 nan 0.000 0.498 353 P HA 0.123 nan 4.420 nan 0.000 0.255 353 P C -0.225 177.012 177.300 -0.105 0.000 1.248 353 P CA 0.057 63.104 63.100 -0.088 0.000 0.807 353 P CB 0.054 31.717 31.700 -0.061 0.000 1.150 354 V N 2.235 122.081 119.914 -0.114 0.000 2.427 354 V HA 0.153 4.274 4.120 0.000 0.000 0.268 354 V C 2.172 178.153 176.094 -0.188 0.000 1.046 354 V CA -0.057 62.174 62.300 -0.115 0.000 0.970 354 V CB 0.806 32.574 31.823 -0.093 0.000 1.001 354 V HN 0.030 nan 8.190 nan 0.000 0.476 355 R N 2.957 123.362 120.500 -0.159 0.000 2.075 355 R HA -0.068 4.272 4.340 0.000 0.000 0.230 355 R C 1.353 177.486 176.300 -0.277 0.000 1.140 355 R CA 1.447 57.417 56.100 -0.217 0.000 0.928 355 R CB -0.071 30.150 30.300 -0.131 0.000 0.834 355 R HN 0.647 nan 8.270 nan 0.000 0.429 356 S N -0.659 114.943 115.700 -0.163 0.000 2.499 356 S HA 0.183 4.653 4.470 0.000 0.000 0.275 356 S C 0.831 175.118 174.600 -0.522 0.000 1.257 356 S CA -0.313 57.736 58.200 -0.252 0.000 1.050 356 S CB 1.592 64.758 63.200 -0.057 0.000 0.937 356 S HN 0.457 nan 8.310 nan 0.000 0.490 357 G N 3.977 112.224 108.800 -0.921 0.000 2.882 357 G HA2 -0.086 3.875 3.960 0.000 0.000 0.206 357 G HA3 -0.086 3.875 3.960 0.000 0.000 0.206 357 G C 1.249 175.675 174.900 -0.790 0.000 1.155 357 G CA 0.029 44.452 45.100 -1.128 0.000 0.800 357 G HN 0.792 nan 8.290 nan 0.000 0.524 358 R N -0.538 119.528 120.500 -0.724 0.000 2.148 358 R HA -0.013 4.327 4.340 0.000 0.000 0.223 358 R C 0.480 176.457 176.300 -0.537 0.000 1.088 358 R CA 0.719 56.489 56.100 -0.550 0.000 0.985 358 R CB -0.075 29.808 30.300 -0.694 0.000 0.880 358 R HN 0.405 nan 8.270 nan 0.000 0.451 359 Y N 0.198 120.447 120.300 -0.085 0.000 2.756 359 Y HA 0.395 4.945 4.550 0.000 0.000 0.300 359 Y C -0.486 175.375 175.900 -0.065 0.000 1.113 359 Y CA -0.501 57.568 58.100 -0.051 0.000 1.291 359 Y CB 0.452 38.880 38.460 -0.053 0.000 1.175 359 Y HN -0.190 nan 8.280 nan 0.000 0.534 360 R N 0.272 120.771 120.500 -0.002 0.000 2.487 360 R HA 0.264 4.604 4.340 0.000 0.000 0.288 360 R C -2.425 173.955 176.300 0.135 0.000 1.394 360 R CA -1.521 54.600 56.100 0.035 0.000 1.155 360 R CB 1.183 31.430 30.300 -0.088 0.000 1.156 360 R HN 0.014 nan 8.270 nan 0.000 0.553 361 P HA -0.161 nan 4.420 nan 0.000 0.215 361 P C 0.924 178.313 177.300 0.147 0.000 1.153 361 P CA 1.591 64.770 63.100 0.132 0.000 0.853 361 P CB 0.278 32.038 31.700 0.101 0.000 0.788 362 M N -3.121 116.581 119.600 0.170 0.000 2.193 362 M HA -0.024 4.456 4.480 0.000 0.000 0.265 362 M C 2.024 178.474 176.300 0.251 0.000 1.071 362 M CA 1.350 56.758 55.300 0.181 0.000 1.140 362 M CB -0.873 31.868 32.600 0.235 0.000 1.369 362 M HN -0.157 nan 8.290 nan 0.000 0.423 363 F N 1.967 122.012 119.950 0.159 0.000 2.065 363 F HA -0.265 4.262 4.527 0.000 0.000 0.298 363 F C 2.189 178.120 175.800 0.217 0.000 1.112 363 F CA 1.860 59.971 58.000 0.185 0.000 1.212 363 F CB -0.257 38.767 39.000 0.039 0.000 0.975 363 F HN -0.059 nan 8.300 nan 0.000 0.476 364 K N -0.025 120.624 120.400 0.415 0.000 2.127 364 K HA -0.233 4.087 4.320 0.000 0.000 0.208 364 K C 1.966 178.795 176.600 0.381 0.000 1.047 364 K CA 1.703 58.248 56.287 0.430 0.000 0.927 364 K CB -0.377 32.370 32.500 0.411 0.000 0.716 364 K HN 0.327 nan 8.250 nan 0.000 0.450 365 I N -0.061 120.590 120.570 0.134 0.000 2.193 365 I HA -0.223 3.947 4.170 0.000 0.000 0.240 365 I C 2.156 178.215 176.117 -0.098 0.000 1.084 365 I CA 1.572 62.850 61.300 -0.037 0.000 1.365 365 I CB -1.231 36.576 38.000 -0.321 0.000 1.064 365 I HN 0.095 nan 8.210 nan 0.000 0.410 366 Y N 0.167 120.542 120.300 0.125 0.000 2.242 366 Y HA -0.244 4.307 4.550 0.000 0.000 0.291 366 Y C 2.521 178.479 175.900 0.096 0.000 1.137 366 Y CA 1.134 59.342 58.100 0.181 0.000 1.181 366 Y CB -1.121 37.420 38.460 0.135 0.000 0.989 366 Y HN 0.072 nan 8.280 nan 0.000 0.527 367 F N -0.907 118.973 119.950 -0.118 0.000 2.069 367 F HA -0.253 4.274 4.527 0.000 0.000 0.298 367 F C 1.694 177.304 175.800 -0.317 0.000 1.113 367 F CA 1.581 59.359 58.000 -0.370 0.000 1.214 367 F CB -0.733 37.949 39.000 -0.530 0.000 0.978 367 F HN 0.011 nan 8.300 nan 0.000 0.474 368 W N 0.520 121.833 121.300 0.021 0.000 2.421 368 W HA -0.081 4.580 4.660 0.000 0.000 0.270 368 W C 2.183 178.579 176.519 -0.205 0.000 1.233 368 W CA 0.695 57.983 57.345 -0.095 0.000 1.226 368 W CB -0.390 29.105 29.460 0.057 0.000 1.121 368 W HN 0.082 nan 8.180 nan 0.000 0.579 369 L N -0.759 120.448 121.223 -0.026 0.000 2.109 369 L HA -0.168 4.173 4.340 0.000 0.000 0.207 369 L C 2.348 179.093 176.870 -0.208 0.000 1.086 369 L CA 0.563 55.290 54.840 -0.188 0.000 0.760 369 L CB -0.772 41.084 42.059 -0.338 0.000 0.910 369 L HN 0.024 nan 8.230 nan 0.000 0.437 370 L N 0.119 121.243 121.223 -0.165 0.000 2.017 370 L HA -0.153 4.187 4.340 0.000 0.000 0.208 370 L C 2.636 179.429 176.870 -0.129 0.000 1.073 370 L CA 2.020 56.745 54.840 -0.192 0.000 0.745 370 L CB -0.642 40.884 42.059 -0.889 0.000 0.894 370 L HN 0.149 nan 8.230 nan 0.000 0.432 371 A N -0.437 122.137 122.820 -0.411 0.000 1.883 371 A HA -0.162 4.159 4.320 0.000 0.000 0.217 371 A C 2.450 179.936 177.584 -0.163 0.000 1.186 371 A CA 2.048 53.790 52.037 -0.493 0.000 0.624 371 A CB -1.296 17.333 19.000 -0.618 0.000 0.822 371 A HN 0.575 nan 8.150 nan 0.000 0.444 372 A N -0.423 122.353 122.820 -0.074 0.000 1.933 372 A HA -0.182 4.138 4.320 0.000 0.000 0.218 372 A C 1.840 179.426 177.584 0.003 0.000 1.175 372 A CA 2.154 54.173 52.037 -0.029 0.000 0.628 372 A CB -0.667 18.306 19.000 -0.045 0.000 0.814 372 A HN 0.528 nan 8.150 nan 0.000 0.444 373 D N -1.300 119.122 120.400 0.037 0.000 2.117 373 D HA -0.167 4.473 4.640 0.000 0.000 0.197 373 D C 1.600 178.007 176.300 0.179 0.000 0.987 373 D CA 1.307 55.386 54.000 0.132 0.000 0.829 373 D CB -0.294 40.673 40.800 0.278 0.000 0.961 373 D HN 0.361 nan 8.370 nan 0.000 0.460 374 F N 0.386 120.392 119.950 0.094 0.000 2.095 374 F HA -0.189 4.338 4.527 0.000 0.000 0.298 374 F C 2.207 177.972 175.800 -0.059 0.000 1.104 374 F CA 1.153 59.166 58.000 0.023 0.000 1.232 374 F CB -0.387 38.661 39.000 0.081 0.000 0.987 374 F HN -0.116 nan 8.300 nan 0.000 0.475 375 V N 0.571 120.520 119.914 0.058 0.000 2.343 375 V HA -0.307 3.814 4.120 0.000 0.000 0.247 375 V C 2.391 178.491 176.094 0.011 0.000 1.051 375 V CA 2.057 64.356 62.300 -0.001 0.000 1.036 375 V CB -0.629 31.203 31.823 0.015 0.000 0.654 375 V HN 0.351 nan 8.190 nan 0.000 0.451 376 I N -0.558 120.030 120.570 0.031 0.000 2.179 376 I HA -0.250 3.920 4.170 0.000 0.000 0.242 376 I C 2.361 178.558 176.117 0.134 0.000 1.088 376 I CA 1.548 62.923 61.300 0.124 0.000 1.357 376 I CB -0.333 37.717 38.000 0.083 0.000 1.051 376 I HN 0.239 nan 8.210 nan 0.000 0.409 377 L N 0.033 121.233 121.223 -0.038 0.000 2.042 377 L HA -0.246 4.094 4.340 0.000 0.000 0.210 377 L C 2.659 179.407 176.870 -0.203 0.000 1.076 377 L CA 1.717 56.460 54.840 -0.160 0.000 0.749 377 L CB -0.881 40.978 42.059 -0.334 0.000 0.893 377 L HN 0.277 nan 8.230 nan 0.000 0.432 378 T N -1.472 112.922 114.554 -0.266 0.000 2.684 378 T HA -0.273 4.077 4.350 0.000 0.000 0.267 378 T C 1.310 175.978 174.700 -0.053 0.000 1.036 378 T CA 1.773 63.753 62.100 -0.200 0.000 1.148 378 T CB -0.426 68.324 68.868 -0.196 0.000 0.863 378 T HN 0.549 nan 8.240 nan 0.000 0.436 379 W N 2.463 123.681 121.300 -0.137 0.000 2.381 379 W HA -0.162 4.498 4.660 0.000 0.000 0.301 379 W C 2.103 178.554 176.519 -0.113 0.000 1.205 379 W CA 1.200 58.482 57.345 -0.105 0.000 1.285 379 W CB -0.469 28.941 29.460 -0.083 0.000 1.133 379 W HN 0.119 nan 8.180 nan 0.000 0.521 380 V N 0.130 119.865 119.914 -0.298 0.000 2.515 380 V HA -0.011 4.109 4.120 0.000 0.000 0.250 380 V C 2.242 178.068 176.094 -0.446 0.000 1.058 380 V CA 1.859 63.809 62.300 -0.584 0.000 1.064 380 V CB -2.014 29.689 31.823 -0.201 0.000 0.675 380 V HN 0.312 nan 8.190 nan 0.000 0.461 381 G N 0.404 109.058 108.800 -0.243 0.000 2.475 381 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 381 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 381 G C 1.485 176.363 174.900 -0.036 0.000 1.125 381 G CA 1.053 46.130 45.100 -0.039 0.000 0.755 381 G HN 0.855 nan 8.290 nan 0.000 0.565 382 A N -1.023 121.646 122.820 -0.252 0.000 2.251 382 A HA 0.335 4.655 4.320 0.000 0.000 0.209 382 A C 1.345 178.696 177.584 -0.387 0.000 1.187 382 A CA 0.269 52.147 52.037 -0.264 0.000 0.823 382 A CB 0.071 18.909 19.000 -0.270 0.000 0.846 382 A HN 0.318 nan 8.150 nan 0.000 0.486 383 Q N 0.103 119.556 119.800 -0.579 0.000 2.169 383 Q HA 0.373 4.714 4.340 0.000 0.000 0.234 383 Q C -0.233 175.491 176.000 -0.459 0.000 0.980 383 Q CA -0.258 55.087 55.803 -0.762 0.000 0.941 383 Q CB 0.359 28.214 28.738 -1.471 0.000 1.199 383 Q HN 0.599 nan 8.270 nan 0.000 0.496 384 Q N -0.183 119.379 119.800 -0.397 0.000 2.407 384 Q HA 0.176 4.517 4.340 0.000 0.000 0.214 384 Q C 0.917 176.891 176.000 -0.045 0.000 1.043 384 Q CA 0.155 55.886 55.803 -0.121 0.000 0.983 384 Q CB 0.359 29.098 28.738 0.002 0.000 1.211 384 Q HN 0.713 nan 8.270 nan 0.000 0.564 385 T N -3.693 110.859 114.554 -0.002 0.000 3.129 385 T HA -0.009 4.341 4.350 0.000 0.000 0.251 385 T C 0.921 175.658 174.700 0.061 0.000 1.117 385 T CA 0.205 62.301 62.100 -0.006 0.000 1.034 385 T CB -0.478 68.360 68.868 -0.050 0.000 0.968 385 T HN 0.716 nan 8.240 nan 0.000 0.526 386 T N 0.321 114.958 114.554 0.138 0.000 2.766 386 T HA 0.415 4.765 4.350 0.000 0.000 0.295 386 T C -0.078 174.719 174.700 0.162 0.000 1.024 386 T CA -0.945 61.250 62.100 0.159 0.000 1.018 386 T CB 0.172 69.143 68.868 0.171 0.000 1.002 386 T HN 0.200 nan 8.240 nan 0.000 0.532 387 F N 3.237 123.197 119.950 0.016 0.000 2.518 387 F HA 0.352 4.879 4.527 0.000 0.000 0.359 387 F C -1.210 174.463 175.800 -0.211 0.000 1.118 387 F CA -2.001 55.991 58.000 -0.013 0.000 1.287 387 F CB 0.870 39.897 39.000 0.044 0.000 1.132 387 F HN 0.429 nan 8.300 nan 0.000 0.587 388 P HA -0.014 nan 4.420 nan 0.000 0.261 388 P C 0.718 177.681 177.300 -0.562 0.000 1.268 388 P CA 0.593 62.923 63.100 -1.283 0.000 0.833 388 P CB -0.056 30.906 31.700 -1.230 0.000 1.231 389 Y N 2.673 122.873 120.300 -0.166 0.000 2.207 389 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 389 Y C 2.306 178.119 175.900 -0.145 0.000 1.156 389 Y CA 1.700 59.724 58.100 -0.127 0.000 1.182 389 Y CB -1.622 36.740 38.460 -0.162 0.000 0.979 389 Y HN 0.113 nan 8.280 nan 0.000 0.521 390 D N -1.486 118.895 120.400 -0.032 0.000 2.149 390 D HA -0.257 4.383 4.640 0.000 0.000 0.198 390 D C 1.761 177.892 176.300 -0.282 0.000 0.990 390 D CA 1.415 55.312 54.000 -0.170 0.000 0.839 390 D CB -1.142 39.551 40.800 -0.179 0.000 0.948 390 D HN 0.432 nan 8.370 nan 0.000 0.460 391 W N 0.668 121.851 121.300 -0.195 0.000 2.407 391 W HA 0.216 4.877 4.660 0.000 0.000 0.305 391 W C 2.573 179.009 176.519 -0.139 0.000 1.196 391 W CA 0.249 57.485 57.345 -0.183 0.000 1.311 391 W CB -0.274 29.047 29.460 -0.233 0.000 1.135 391 W HN -0.120 nan 8.180 nan 0.000 0.514 392 I N 0.354 120.984 120.570 0.100 0.000 2.208 392 I HA -0.383 3.787 4.170 0.000 0.000 0.245 392 I C 2.638 178.788 176.117 0.054 0.000 1.097 392 I CA 1.873 63.234 61.300 0.101 0.000 1.363 392 I CB -0.893 37.209 38.000 0.171 0.000 1.051 392 I HN -0.033 nan 8.210 nan 0.000 0.413 393 S N 1.059 116.745 115.700 -0.024 0.000 2.382 393 S HA -0.147 4.323 4.470 0.000 0.000 0.228 393 S C 2.034 176.551 174.600 -0.139 0.000 1.027 393 S CA 0.918 59.059 58.200 -0.098 0.000 0.991 393 S CB -0.832 62.256 63.200 -0.187 0.000 0.823 393 S HN 0.409 nan 8.310 nan 0.000 0.469 394 L N 0.647 121.746 121.223 -0.206 0.000 2.056 394 L HA -0.006 4.334 4.340 0.000 0.000 0.207 394 L C 2.613 179.473 176.870 -0.017 0.000 1.078 394 L CA 1.392 56.087 54.840 -0.240 0.000 0.749 394 L CB -0.485 41.345 42.059 -0.382 0.000 0.901 394 L HN 0.351 nan 8.230 nan 0.000 0.433 395 I N -0.434 120.176 120.570 0.067 0.000 2.202 395 I HA -0.262 3.909 4.170 0.000 0.000 0.242 395 I C 2.788 179.025 176.117 0.199 0.000 1.091 395 I CA 1.124 62.517 61.300 0.155 0.000 1.368 395 I CB -0.499 37.597 38.000 0.160 0.000 1.058 395 I HN 0.184 nan 8.210 nan 0.000 0.410 396 A N 0.386 123.299 122.820 0.156 0.000 1.902 396 A HA -0.198 4.122 4.320 0.000 0.000 0.217 396 A C 2.498 180.249 177.584 0.279 0.000 1.181 396 A CA 2.276 54.433 52.037 0.199 0.000 0.623 396 A CB -0.742 18.326 19.000 0.114 0.000 0.818 396 A HN 0.405 nan 8.150 nan 0.000 0.443 397 S N 0.036 115.864 115.700 0.214 0.000 2.368 397 S HA -0.024 4.446 4.470 0.000 0.000 0.225 397 S C 2.319 177.244 174.600 0.542 0.000 1.030 397 S CA 1.147 59.555 58.200 0.346 0.000 0.999 397 S CB -0.532 62.841 63.200 0.290 0.000 0.844 397 S HN 0.810 nan 8.310 nan 0.000 0.459 398 A N 0.835 123.903 122.820 0.413 0.000 1.883 398 A HA -0.164 4.157 4.320 0.000 0.000 0.217 398 A C 1.983 179.798 177.584 0.386 0.000 1.186 398 A CA 1.763 54.041 52.037 0.402 0.000 0.624 398 A CB -1.114 18.056 19.000 0.283 0.000 0.822 398 A HN 0.559 nan 8.150 nan 0.000 0.444 399 Y N -1.040 119.428 120.300 0.280 0.000 2.224 399 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 399 Y C 2.286 178.341 175.900 0.258 0.000 1.146 399 Y CA 1.680 59.920 58.100 0.233 0.000 1.182 399 Y CB -0.310 38.261 38.460 0.185 0.000 0.983 399 Y HN 0.578 nan 8.280 nan 0.000 0.524 400 W N 0.095 121.477 121.300 0.137 0.000 2.355 400 W HA -0.300 4.360 4.660 0.000 0.000 0.309 400 W C 1.475 178.013 176.519 0.032 0.000 1.206 400 W CA 2.101 59.472 57.345 0.044 0.000 1.284 400 W CB -0.967 28.484 29.460 -0.015 0.000 1.145 400 W HN 0.167 nan 8.180 nan 0.000 0.502 401 F N 0.856 121.018 119.950 0.353 0.000 2.325 401 F HA -0.049 4.478 4.527 0.000 0.000 0.299 401 F C 2.684 178.529 175.800 0.075 0.000 1.090 401 F CA 1.771 59.924 58.000 0.255 0.000 1.392 401 F CB -1.227 37.923 39.000 0.249 0.000 1.053 401 F HN -0.120 nan 8.300 nan 0.000 0.521 402 A N -0.545 122.349 122.820 0.122 0.000 1.877 402 A HA -0.259 4.061 4.320 0.000 0.000 0.216 402 A C 2.053 179.479 177.584 -0.263 0.000 1.186 402 A CA 1.541 53.536 52.037 -0.070 0.000 0.620 402 A CB -1.476 17.447 19.000 -0.129 0.000 0.822 402 A HN 0.469 nan 8.150 nan 0.000 0.443 403 Y N -0.414 119.504 120.300 -0.636 0.000 2.081 403 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 403 Y C 1.964 177.473 175.900 -0.652 0.000 1.163 403 Y CA 2.441 60.065 58.100 -0.793 0.000 1.135 403 Y CB -0.470 37.342 38.460 -1.080 0.000 0.970 403 Y HN 0.285 nan 8.280 nan 0.000 0.498 404 F N -0.725 119.073 119.950 -0.254 0.000 2.187 404 F HA -0.081 4.446 4.527 0.000 0.000 0.295 404 F C 2.112 177.820 175.800 -0.154 0.000 1.091 404 F CA 1.159 59.023 58.000 -0.227 0.000 1.308 404 F CB -0.565 38.347 39.000 -0.146 0.000 1.030 404 F HN -0.025 nan 8.300 nan 0.000 0.487 405 L N -1.280 120.008 121.223 0.109 0.000 2.341 405 L HA -0.017 4.323 4.340 0.000 0.000 0.214 405 L C 1.607 178.473 176.870 -0.007 0.000 1.115 405 L CA 0.305 55.193 54.840 0.080 0.000 0.820 405 L CB -0.209 41.937 42.059 0.146 0.000 0.944 405 L HN 0.014 nan 8.230 nan 0.000 0.452 406 V N -1.070 118.795 119.914 -0.081 0.000 3.097 406 V HA 0.029 4.149 4.120 0.000 0.000 0.223 406 V C 2.024 177.993 176.094 -0.208 0.000 1.199 406 V CA 0.167 62.400 62.300 -0.111 0.000 1.260 406 V CB 0.210 31.981 31.823 -0.087 0.000 1.155 406 V HN 0.073 nan 8.190 nan 0.000 0.509 407 I N 0.447 120.814 120.570 -0.339 0.000 2.151 407 I HA -0.303 3.867 4.170 0.000 0.000 0.243 407 I C 2.388 178.241 176.117 -0.439 0.000 1.080 407 I CA 1.921 62.927 61.300 -0.490 0.000 1.339 407 I CB -0.302 37.249 38.000 -0.749 0.000 1.039 407 I HN 0.265 nan 8.210 nan 0.000 0.409 408 L N 0.067 120.999 121.223 -0.485 0.000 2.072 408 L HA -0.092 4.248 4.340 0.000 0.000 0.205 408 L C -0.317 176.454 176.870 -0.164 0.000 1.079 408 L CA 1.358 55.989 54.840 -0.348 0.000 0.752 408 L CB -1.422 40.381 42.059 -0.426 0.000 0.906 408 L HN 0.180 nan 8.230 nan 0.000 0.436 409 P HA -0.101 nan 4.420 nan 0.000 0.222 409 P C 1.726 178.991 177.300 -0.058 0.000 1.153 409 P CA 1.263 64.326 63.100 -0.062 0.000 0.798 409 P CB 0.198 31.878 31.700 -0.034 0.000 0.796 410 I N -1.061 119.456 120.570 -0.087 0.000 2.193 410 I HA -0.178 3.992 4.170 0.000 0.000 0.240 410 I C 2.135 178.223 176.117 -0.048 0.000 1.084 410 I CA 1.128 62.388 61.300 -0.067 0.000 1.365 410 I CB -0.516 37.432 38.000 -0.088 0.000 1.064 410 I HN -0.150 nan 8.210 nan 0.000 0.410 411 L N 0.394 121.578 121.223 -0.064 0.000 2.189 411 L HA -0.199 4.142 4.340 0.000 0.000 0.214 411 L C 2.591 179.466 176.870 0.008 0.000 1.097 411 L CA 1.436 56.275 54.840 -0.003 0.000 0.764 411 L CB -1.409 40.672 42.059 0.038 0.000 0.900 411 L HN 0.376 nan 8.230 nan 0.000 0.436 412 G N -0.086 108.706 108.800 -0.013 0.000 2.440 412 G HA2 -0.258 3.703 3.960 0.000 0.000 0.218 412 G HA3 -0.258 3.703 3.960 0.000 0.000 0.218 412 G C 1.662 176.558 174.900 -0.007 0.000 1.154 412 G CA 0.914 46.006 45.100 -0.013 0.000 0.767 412 G HN 0.504 nan 8.290 nan 0.000 0.552 413 A N -0.440 122.377 122.820 -0.005 0.000 2.095 413 A HA 0.443 4.763 4.320 0.000 0.000 0.212 413 A C 2.142 179.730 177.584 0.006 0.000 1.162 413 A CA 0.317 52.354 52.037 -0.001 0.000 0.753 413 A CB 0.062 19.061 19.000 -0.001 0.000 0.840 413 A HN 0.351 nan 8.150 nan 0.000 0.468 414 I N -0.706 119.870 120.570 0.011 0.000 3.941 414 I HA 0.069 4.239 4.170 0.000 0.000 0.321 414 I C 0.858 176.996 176.117 0.036 0.000 1.284 414 I CA 0.094 61.407 61.300 0.022 0.000 1.226 414 I CB 0.243 38.257 38.000 0.024 0.000 1.045 414 I HN 0.360 nan 8.210 nan 0.000 0.420 415 E N 2.392 122.616 120.200 0.039 0.000 2.343 415 E HA 0.111 4.461 4.350 0.000 0.000 0.269 415 E C -0.337 176.287 176.600 0.039 0.000 1.047 415 E CA -0.371 56.061 56.400 0.053 0.000 0.874 415 E CB 0.784 30.526 29.700 0.069 0.000 1.033 415 E HN 0.049 nan 8.360 nan 0.000 0.409 416 K N 5.262 125.691 120.400 0.047 0.000 2.244 416 K HA 0.260 4.580 4.320 0.000 0.000 0.263 416 K C -2.220 174.405 176.600 0.041 0.000 1.103 416 K CA -1.624 54.686 56.287 0.038 0.000 0.966 416 K CB 0.919 33.443 32.500 0.041 0.000 1.429 416 K HN 0.360 nan 8.250 nan 0.000 0.434 417 P HA 0.074 nan 4.420 nan 0.000 0.282 417 P C 0.136 177.454 177.300 0.029 0.000 1.262 417 P CA -0.365 62.753 63.100 0.031 0.000 0.773 417 P CB 1.162 32.866 31.700 0.007 0.000 0.879 418 V N 3.259 123.210 119.914 0.062 0.000 3.237 418 V HA 0.209 4.329 4.120 0.000 0.000 0.305 418 V C 1.017 177.090 176.094 -0.034 0.000 1.096 418 V CA 0.059 62.386 62.300 0.044 0.000 1.130 418 V CB 0.733 32.628 31.823 0.120 0.000 1.048 418 V HN 0.776 nan 8.190 nan 0.000 0.484 419 A N 6.127 128.886 122.820 -0.102 0.000 2.331 419 A HA 0.714 5.034 4.320 0.000 0.000 0.283 419 A C -2.094 175.224 177.584 -0.442 0.000 1.142 419 A CA -1.204 50.716 52.037 -0.196 0.000 0.812 419 A CB 0.322 19.243 19.000 -0.132 0.000 1.074 419 A HN 0.690 nan 8.150 nan 0.000 0.497 420 P HA 0.511 nan 4.420 nan 0.000 0.283 420 P C -2.763 174.286 177.300 -0.419 0.000 1.271 420 P CA -1.673 60.871 63.100 -0.926 0.000 0.841 420 P CB 0.129 31.404 31.700 -0.709 0.000 1.122 421 P HA 0.048 nan 4.420 nan 0.000 0.270 421 P C 0.567 177.807 177.300 -0.100 0.000 1.221 421 P CA 0.082 63.105 63.100 -0.128 0.000 0.788 421 P CB 0.123 31.797 31.700 -0.043 0.000 0.904 422 A N 0.113 122.895 122.820 -0.064 0.000 2.132 422 A HA 0.192 4.512 4.320 0.000 0.000 0.213 422 A C 0.778 178.342 177.584 -0.033 0.000 1.154 422 A CA 1.485 53.492 52.037 -0.051 0.000 0.753 422 A CB -0.564 18.411 19.000 -0.041 0.000 0.826 422 A HN 0.649 nan 8.150 nan 0.000 0.469 423 T N -4.581 109.959 114.554 -0.022 0.000 2.868 423 T HA 0.546 4.896 4.350 0.000 0.000 0.306 423 T C 0.715 175.418 174.700 0.004 0.000 1.224 423 T CA -0.397 61.696 62.100 -0.011 0.000 1.012 423 T CB 0.632 69.495 68.868 -0.009 0.000 1.221 423 T HN 0.020 nan 8.240 nan 0.000 0.499 424 I N 0.765 121.335 120.570 -0.001 0.000 2.226 424 I HA -0.100 4.070 4.170 0.000 0.000 0.245 424 I C 2.739 178.880 176.117 0.041 0.000 1.100 424 I CA 1.861 63.164 61.300 0.005 0.000 1.374 424 I CB -0.442 37.535 38.000 -0.038 0.000 1.057 424 I HN 0.959 nan 8.210 nan 0.000 0.413 425 E N 1.940 122.154 120.200 0.024 0.000 2.049 425 E HA -0.336 4.014 4.350 0.000 0.000 0.198 425 E C 2.077 178.739 176.600 0.102 0.000 1.007 425 E CA 2.017 58.455 56.400 0.063 0.000 0.809 425 E CB -0.267 29.448 29.700 0.026 0.000 0.749 425 E HN 0.516 nan 8.360 nan 0.000 0.450 426 E N 0.315 120.547 120.200 0.053 0.000 2.048 426 E HA -0.311 4.039 4.350 0.000 0.000 0.202 426 E C 1.929 178.561 176.600 0.053 0.000 1.021 426 E CA 1.943 58.365 56.400 0.038 0.000 0.825 426 E CB -0.301 29.407 29.700 0.013 0.000 0.756 426 E HN 0.370 nan 8.360 nan 0.000 0.454 427 D N -0.831 119.610 120.400 0.067 0.000 2.144 427 D HA -0.190 4.451 4.640 0.000 0.000 0.199 427 D C 1.783 178.143 176.300 0.100 0.000 0.984 427 D CA 0.960 55.008 54.000 0.080 0.000 0.834 427 D CB -0.301 40.557 40.800 0.097 0.000 0.955 427 D HN 0.231 nan 8.370 nan 0.000 0.465 428 F N 1.318 121.249 119.950 -0.032 0.000 2.102 428 F HA -0.161 4.366 4.527 0.000 0.000 0.298 428 F C 2.023 177.797 175.800 -0.044 0.000 1.105 428 F CA 1.473 59.445 58.000 -0.047 0.000 1.239 428 F CB -0.526 38.438 39.000 -0.059 0.000 0.991 428 F HN -0.020 nan 8.300 nan 0.000 0.474 429 N N 1.075 119.756 118.700 -0.032 0.000 2.104 429 N HA -0.136 4.605 4.740 0.000 0.000 0.190 429 N C 1.238 176.652 175.510 -0.159 0.000 1.024 429 N CA 1.022 53.989 53.050 -0.137 0.000 0.853 429 N CB -1.099 37.374 38.487 -0.023 0.000 1.008 429 N HN 0.338 nan 8.380 nan 0.000 0.424 430 A N 0.000 122.769 122.820 -0.085 0.000 2.254 430 A HA 0.000 4.320 4.320 0.000 0.000 0.244 430 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 430 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 430 A HN 0.000 nan 8.150 nan 0.000 0.486