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 2vfh_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKYFVAANW KCNGTLESIK SLTNSFNNLD FDPSKLDVVV FPVSVHYDHT DATA SEQUENCE RKLLQSKFST GIQNVSKFGN GSYTGEVSAE IAKDLNIEYV IIGHWERRKY DATA SEQUENCE FHETDEDVRE KLQASLKNNL KAVVCFGESL EQREQNKTIE VITKQVKAFV DATA SEQUENCE DLIDNFDNVI LVYEPLWAIG TGKTATPEQA QLVHKEIRKI VKDTCGEKQA DATA SEQUENCE NQIRILYGGS VNTENCSSLI QQEDIDGFLV GNASLKESFV DIIKSAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 R N 0.976 121.463 120.500 -0.021 0.000 2.694 3 R HA 0.283 4.627 4.340 0.006 0.000 0.268 3 R C 0.153 176.444 176.300 -0.015 0.000 1.061 3 R CA -0.031 56.086 56.100 0.029 0.000 1.133 3 R CB 0.598 30.960 30.300 0.104 0.000 1.020 3 R HN 0.308 nan 8.270 nan 0.000 0.475 4 K N 2.834 123.271 120.400 0.062 0.000 2.312 4 K HA 0.057 4.381 4.320 0.006 0.000 0.287 4 K C -0.649 176.085 176.600 0.224 0.000 1.062 4 K CA -0.283 56.052 56.287 0.080 0.000 0.934 4 K CB 0.428 33.001 32.500 0.121 0.000 1.027 4 K HN 0.290 nan 8.250 nan 0.000 0.478 5 Y N 2.791 123.132 120.300 0.068 0.000 2.385 5 Y HA 0.126 4.680 4.550 0.006 0.000 0.346 5 Y C -0.095 175.883 175.900 0.131 0.000 1.270 5 Y CA -0.297 57.837 58.100 0.057 0.000 1.472 5 Y CB 0.301 38.749 38.460 -0.019 0.000 1.354 5 Y HN 0.472 nan 8.280 nan 0.000 0.611 6 F N 0.956 120.947 119.950 0.068 0.000 2.653 6 F HA 0.521 5.052 4.527 0.006 0.000 0.327 6 F C -1.737 174.039 175.800 -0.040 0.000 1.195 6 F CA -0.920 57.089 58.000 0.013 0.000 0.993 6 F CB 0.889 39.912 39.000 0.039 0.000 1.259 6 F HN 0.066 nan 8.300 nan 0.000 0.478 7 V N 5.470 125.292 119.914 -0.153 0.000 2.409 7 V HA 0.852 4.976 4.120 0.006 0.000 0.291 7 V C -0.290 175.790 176.094 -0.022 0.000 1.020 7 V CA -0.562 61.735 62.300 -0.004 0.000 0.848 7 V CB 1.255 33.034 31.823 -0.074 0.000 0.990 7 V HN 0.921 nan 8.190 nan 0.000 0.430 8 A N 3.934 126.887 122.820 0.221 0.000 2.342 8 A HA 0.913 5.237 4.320 0.006 0.000 0.323 8 A C 0.001 177.764 177.584 0.297 0.000 1.125 8 A CA -0.460 51.726 52.037 0.249 0.000 0.785 8 A CB 1.502 20.783 19.000 0.468 0.000 1.221 8 A HN 1.266 nan 8.150 nan 0.000 0.463 9 A N 2.591 125.482 122.820 0.118 0.000 2.260 9 A HA 0.535 4.859 4.320 0.006 0.000 0.312 9 A C -0.096 177.476 177.584 -0.020 0.000 1.321 9 A CA -0.538 51.399 52.037 -0.167 0.000 0.928 9 A CB -0.260 18.385 19.000 -0.591 0.000 1.158 9 A HN 0.737 nan 8.150 nan 0.000 0.542 10 N N 3.081 121.826 118.700 0.075 0.000 2.558 10 N HA 0.139 4.882 4.740 0.006 0.000 0.233 10 N C 0.187 175.806 175.510 0.180 0.000 1.038 10 N CA -0.683 52.422 53.050 0.092 0.000 0.934 10 N CB 0.123 38.623 38.487 0.023 0.000 1.175 10 N HN 0.667 nan 8.380 nan 0.000 0.512 11 W N 3.483 124.807 121.300 0.040 0.000 2.611 11 W HA 0.061 4.725 4.660 0.005 0.000 0.251 11 W C 1.073 177.595 176.519 0.004 0.000 1.265 11 W CA -0.168 57.181 57.345 0.005 0.000 1.295 11 W CB -0.624 28.844 29.460 0.014 0.000 1.129 11 W HN 0.534 nan 8.180 nan 0.000 0.630 12 K N -1.235 119.277 120.400 0.186 0.000 1.987 12 K HA -0.355 3.968 4.320 0.006 0.000 0.206 12 K C 0.286 176.946 176.600 0.101 0.000 1.587 12 K CA 1.365 57.694 56.287 0.070 0.000 0.589 12 K CB -1.662 30.854 32.500 0.027 0.000 0.682 12 K HN 0.034 nan 8.250 nan 0.000 0.876 13 C N 3.571 122.904 119.300 0.056 0.000 2.379 13 C HA 0.310 4.774 4.460 0.006 0.000 0.476 13 C C -0.774 174.246 174.990 0.051 0.000 1.068 13 C CA -0.332 58.715 59.018 0.048 0.000 1.406 13 C CB -2.164 25.583 27.740 0.012 0.000 1.496 13 C HN 0.351 nan 8.230 nan 0.000 0.551 14 N N 1.595 120.348 118.700 0.087 0.000 2.331 14 N HA 0.684 5.428 4.740 0.006 0.000 0.280 14 N C -0.575 174.951 175.510 0.026 0.000 1.155 14 N CA 0.238 53.305 53.050 0.028 0.000 0.822 14 N CB 2.169 40.639 38.487 -0.028 0.000 1.619 14 N HN 0.793 nan 8.380 nan 0.000 0.476 15 G N 0.072 108.840 108.800 -0.052 0.000 2.525 15 G HA2 0.077 4.040 3.960 0.006 0.000 0.685 15 G HA3 0.077 4.040 3.960 0.006 0.000 0.685 15 G C -0.677 174.173 174.900 -0.084 0.000 1.285 15 G CA -0.481 44.515 45.100 -0.173 0.000 0.849 15 G HN 0.724 nan 8.290 nan 0.000 0.653 16 T N -0.867 113.566 114.554 -0.203 0.000 2.910 16 T HA 0.713 5.066 4.350 0.006 0.000 0.287 16 T C 1.775 176.315 174.700 -0.267 0.000 1.050 16 T CA -0.284 61.725 62.100 -0.151 0.000 1.011 16 T CB 1.578 70.386 68.868 -0.099 0.000 1.195 16 T HN 0.740 nan 8.240 nan 0.000 0.540 17 L N 0.219 121.313 121.223 -0.216 0.000 2.042 17 L HA -0.081 4.262 4.340 0.006 0.000 0.210 17 L C 2.941 179.772 176.870 -0.065 0.000 1.076 17 L CA 1.412 56.091 54.840 -0.267 0.000 0.749 17 L CB -0.503 41.348 42.059 -0.346 0.000 0.893 17 L HN 0.696 nan 8.230 nan 0.000 0.432 18 E N -0.104 120.043 120.200 -0.088 0.000 2.072 18 E HA -0.154 4.200 4.350 0.006 0.000 0.190 18 E C 2.425 178.961 176.600 -0.107 0.000 0.982 18 E CA 1.541 57.901 56.400 -0.067 0.000 0.803 18 E CB -0.238 29.423 29.700 -0.065 0.000 0.755 18 E HN 0.527 nan 8.360 nan 0.000 0.453 19 S N 0.783 116.388 115.700 -0.158 0.000 2.382 19 S HA -0.111 4.362 4.470 0.006 0.000 0.228 19 S C 2.198 176.611 174.600 -0.312 0.000 1.027 19 S CA 0.866 58.931 58.200 -0.225 0.000 0.991 19 S CB -0.523 62.526 63.200 -0.251 0.000 0.823 19 S HN 0.170 nan 8.310 nan 0.000 0.469 20 I N 1.496 121.877 120.570 -0.314 0.000 2.252 20 I HA -0.123 4.051 4.170 0.006 0.000 0.245 20 I C 2.747 178.719 176.117 -0.242 0.000 1.102 20 I CA 1.236 62.326 61.300 -0.350 0.000 1.385 20 I CB -0.262 37.600 38.000 -0.230 0.000 1.064 20 I HN 0.258 nan 8.210 nan 0.000 0.414 21 K N 0.208 120.534 120.400 -0.123 0.000 2.044 21 K HA -0.214 4.110 4.320 0.006 0.000 0.210 21 K C 2.381 178.896 176.600 -0.143 0.000 1.049 21 K CA 1.917 58.129 56.287 -0.124 0.000 0.927 21 K CB -0.290 32.192 32.500 -0.030 0.000 0.713 21 K HN 0.154 nan 8.250 nan 0.000 0.443 22 S N 0.505 116.117 115.700 -0.148 0.000 2.368 22 S HA -0.089 4.385 4.470 0.006 0.000 0.224 22 S C 1.864 176.348 174.600 -0.192 0.000 1.029 22 S CA 0.767 58.885 58.200 -0.137 0.000 0.988 22 S CB -0.142 62.984 63.200 -0.123 0.000 0.838 22 S HN 0.193 nan 8.310 nan 0.000 0.462 23 L N 1.916 122.949 121.223 -0.316 0.000 2.027 23 L HA -0.007 4.337 4.340 0.006 0.000 0.206 23 L C 2.773 179.243 176.870 -0.666 0.000 1.074 23 L CA 2.599 57.135 54.840 -0.507 0.000 0.745 23 L CB -1.419 40.218 42.059 -0.703 0.000 0.898 23 L HN 0.599 nan 8.230 nan 0.000 0.433 24 T N -3.113 111.150 114.554 -0.484 0.000 2.788 24 T HA -0.205 4.149 4.350 0.006 0.000 0.268 24 T C 1.829 176.444 174.700 -0.142 0.000 1.044 24 T CA 1.479 63.367 62.100 -0.353 0.000 1.139 24 T CB -0.800 67.933 68.868 -0.225 0.000 0.867 24 T HN 0.353 nan 8.240 nan 0.000 0.454 25 N N 2.063 120.699 118.700 -0.106 0.000 2.104 25 N HA -0.159 4.585 4.740 0.006 0.000 0.190 25 N C 2.090 177.642 175.510 0.070 0.000 1.024 25 N CA 2.048 55.092 53.050 -0.010 0.000 0.853 25 N CB -0.484 37.986 38.487 -0.028 0.000 1.008 25 N HN 0.623 nan 8.380 nan 0.000 0.424 26 S N -0.816 114.924 115.700 0.067 0.000 2.383 26 S HA -0.095 4.378 4.470 0.006 0.000 0.227 26 S C 1.899 176.724 174.600 0.375 0.000 1.026 26 S CA 0.670 58.980 58.200 0.184 0.000 0.981 26 S CB -0.796 62.506 63.200 0.171 0.000 0.818 26 S HN 0.219 nan 8.310 nan 0.000 0.472 27 F N 3.212 123.222 119.950 0.100 0.000 2.095 27 F HA 0.021 4.551 4.527 0.005 0.000 0.298 27 F C 2.425 178.450 175.800 0.375 0.000 1.104 27 F CA 0.663 58.760 58.000 0.162 0.000 1.232 27 F CB -1.490 37.405 39.000 -0.176 0.000 0.987 27 F HN 0.249 nan 8.300 nan 0.000 0.475 28 N N 0.412 119.394 118.700 0.471 0.000 2.364 28 N HA -0.177 4.566 4.740 0.006 0.000 0.183 28 N C 1.490 177.180 175.510 0.300 0.000 1.022 28 N CA 0.857 54.174 53.050 0.444 0.000 0.883 28 N CB -0.871 37.769 38.487 0.254 0.000 0.965 28 N HN 0.399 nan 8.380 nan 0.000 0.438 29 N N -0.090 118.762 118.700 0.253 0.000 2.205 29 N HA -0.121 4.623 4.740 0.006 0.000 0.186 29 N C 0.128 175.743 175.510 0.176 0.000 1.015 29 N CA 0.246 53.403 53.050 0.179 0.000 0.862 29 N CB 0.030 38.611 38.487 0.158 0.000 0.986 29 N HN 0.089 nan 8.380 nan 0.000 0.429 30 L N 1.243 122.616 121.223 0.250 0.000 2.369 30 L HA 0.123 4.466 4.340 0.006 0.000 0.279 30 L C -0.714 176.282 176.870 0.209 0.000 1.108 30 L CA -0.055 54.919 54.840 0.223 0.000 0.852 30 L CB 0.642 42.849 42.059 0.246 0.000 1.169 30 L HN -0.028 nan 8.230 nan 0.000 0.452 31 D N 5.620 126.093 120.400 0.121 0.000 2.365 31 D HA 0.262 4.905 4.640 0.006 0.000 0.237 31 D C -0.883 175.472 176.300 0.092 0.000 1.190 31 D CA 0.047 54.070 54.000 0.038 0.000 0.867 31 D CB -0.071 40.736 40.800 0.011 0.000 1.050 31 D HN 0.296 nan 8.370 nan 0.000 0.491 32 F N 0.995 120.878 119.950 -0.112 0.000 2.620 32 F HA 0.506 5.037 4.527 0.006 0.000 0.320 32 F C -0.774 174.949 175.800 -0.128 0.000 1.069 32 F CA -1.327 56.601 58.000 -0.120 0.000 0.953 32 F CB 1.198 40.106 39.000 -0.152 0.000 1.322 32 F HN -0.061 nan 8.300 nan 0.000 0.479 33 D N 3.244 123.635 120.400 -0.014 0.000 2.373 33 D HA 0.328 4.971 4.640 0.006 0.000 0.227 33 D C -1.824 174.473 176.300 -0.005 0.000 1.091 33 D CA -2.502 51.434 54.000 -0.105 0.000 0.840 33 D CB 1.885 42.668 40.800 -0.029 0.000 1.060 33 D HN 0.327 nan 8.370 nan 0.000 0.502 34 P HA -0.109 nan 4.420 nan 0.000 0.230 34 P C 1.065 178.394 177.300 0.048 0.000 1.158 34 P CA 0.577 63.687 63.100 0.016 0.000 0.769 34 P CB 0.196 31.831 31.700 -0.108 0.000 0.807 35 S N -0.830 114.878 115.700 0.014 0.000 2.496 35 S HA 0.049 4.522 4.470 0.006 0.000 0.224 35 S C 1.738 176.361 174.600 0.040 0.000 0.996 35 S CA 0.423 58.639 58.200 0.027 0.000 0.927 35 S CB -0.501 62.702 63.200 0.006 0.000 0.774 35 S HN 0.160 nan 8.310 nan 0.000 0.524 36 K N -0.262 120.166 120.400 0.047 0.000 2.308 36 K HA 0.399 4.723 4.320 0.006 0.000 0.197 36 K C -0.343 176.293 176.600 0.059 0.000 1.049 36 K CA 0.121 56.432 56.287 0.040 0.000 0.991 36 K CB 0.252 32.770 32.500 0.030 0.000 0.836 36 K HN 0.332 nan 8.250 nan 0.000 0.500 37 L N 0.955 122.240 121.223 0.102 0.000 2.482 37 L HA 0.341 4.684 4.340 0.006 0.000 0.263 37 L C -2.102 174.812 176.870 0.074 0.000 0.957 37 L CA -0.583 54.308 54.840 0.085 0.000 0.836 37 L CB 2.095 44.175 42.059 0.036 0.000 1.324 37 L HN -0.131 nan 8.230 nan 0.000 0.406 38 D N 4.006 124.411 120.400 0.008 0.000 2.280 38 D HA 0.430 5.073 4.640 0.006 0.000 0.243 38 D C -0.778 175.292 176.300 -0.383 0.000 1.129 38 D CA 0.185 54.101 54.000 -0.139 0.000 0.848 38 D CB 2.055 42.764 40.800 -0.151 0.000 1.107 38 D HN 0.306 nan 8.370 nan 0.000 0.471 39 V N 3.192 122.930 119.914 -0.293 0.000 2.407 39 V HA 0.317 4.441 4.120 0.006 0.000 0.291 39 V C 0.094 176.071 176.094 -0.195 0.000 1.018 39 V CA -0.775 61.346 62.300 -0.299 0.000 0.842 39 V CB 1.888 33.489 31.823 -0.371 0.000 0.996 39 V HN 0.225 nan 8.190 nan 0.000 0.426 40 V N 5.513 125.205 119.914 -0.370 0.000 2.540 40 V HA 0.606 4.730 4.120 0.006 0.000 0.302 40 V C -0.222 175.624 176.094 -0.413 0.000 1.035 40 V CA -0.772 61.239 62.300 -0.482 0.000 0.873 40 V CB 2.054 33.356 31.823 -0.869 0.000 0.992 40 V HN 0.686 nan 8.190 nan 0.000 0.428 41 V N 4.554 124.170 119.914 -0.497 0.000 2.459 41 V HA 0.692 4.815 4.120 0.006 0.000 0.295 41 V C -1.229 174.414 176.094 -0.752 0.000 1.029 41 V CA -0.347 61.582 62.300 -0.618 0.000 0.874 41 V CB 1.522 32.924 31.823 -0.701 0.000 0.985 41 V HN 0.646 nan 8.190 nan 0.000 0.438 42 F N 8.155 127.840 119.950 -0.442 0.000 2.307 42 F HA 0.561 5.093 4.527 0.007 0.000 0.369 42 F C -2.053 173.614 175.800 -0.221 0.000 1.076 42 F CA -2.117 55.757 58.000 -0.210 0.000 1.149 42 F CB 1.527 40.473 39.000 -0.091 0.000 1.410 42 F HN 0.446 nan 8.300 nan 0.000 0.481 43 P HA 0.175 nan 4.420 nan 0.000 0.278 43 P C -0.179 177.309 177.300 0.313 0.000 1.266 43 P CA -0.278 62.977 63.100 0.260 0.000 0.807 43 P CB 1.563 33.424 31.700 0.267 0.000 1.094 44 V N 1.382 121.506 119.914 0.349 0.000 2.814 44 V HA -0.117 4.006 4.120 0.006 0.000 0.307 44 V C 2.355 178.538 176.094 0.148 0.000 1.089 44 V CA 1.185 63.586 62.300 0.169 0.000 1.212 44 V CB -0.344 31.488 31.823 0.015 0.000 0.912 44 V HN 0.838 nan 8.190 nan 0.000 0.497 45 S N 4.019 119.767 115.700 0.080 0.000 2.372 45 S HA -0.215 4.259 4.470 0.006 0.000 0.227 45 S C 1.635 176.294 174.600 0.097 0.000 1.044 45 S CA 1.828 60.077 58.200 0.082 0.000 1.050 45 S CB -0.942 62.265 63.200 0.012 0.000 0.901 45 S HN 1.199 nan 8.310 nan 0.000 0.447 46 V N -0.840 119.073 119.914 -0.002 0.000 3.141 46 V HA 0.058 4.181 4.120 0.006 0.000 0.265 46 V C 1.791 177.925 176.094 0.066 0.000 1.126 46 V CA 1.594 63.886 62.300 -0.014 0.000 1.141 46 V CB -1.606 30.153 31.823 -0.107 0.000 0.743 46 V HN 0.658 nan 8.190 nan 0.000 0.492 47 H N -2.456 116.703 119.070 0.147 0.000 2.551 47 H HA 0.174 4.734 4.556 0.006 0.000 0.271 47 H C 1.760 177.211 175.328 0.206 0.000 0.984 47 H CA 0.572 56.727 56.048 0.179 0.000 1.164 47 H CB 0.207 30.096 29.762 0.210 0.000 1.437 47 H HN 0.508 nan 8.280 nan 0.000 0.550 48 Y N 1.904 122.325 120.300 0.201 0.000 2.097 48 Y HA -0.324 4.230 4.550 0.006 0.000 0.282 48 Y C 2.158 178.127 175.900 0.115 0.000 1.152 48 Y CA 2.189 60.367 58.100 0.130 0.000 1.136 48 Y CB -0.143 38.366 38.460 0.081 0.000 0.975 48 Y HN 0.148 nan 8.280 nan 0.000 0.498 49 D N -1.408 119.134 120.400 0.235 0.000 2.117 49 D HA -0.258 4.386 4.640 0.006 0.000 0.197 49 D C 2.297 178.638 176.300 0.069 0.000 0.987 49 D CA 1.715 55.797 54.000 0.137 0.000 0.829 49 D CB -0.494 40.412 40.800 0.178 0.000 0.961 49 D HN 0.567 nan 8.370 nan 0.000 0.460 50 H N -0.804 118.281 119.070 0.026 0.000 2.319 50 H HA -0.116 4.444 4.556 0.006 0.000 0.299 50 H C 1.590 176.892 175.328 -0.043 0.000 1.092 50 H CA 1.886 57.936 56.048 0.003 0.000 1.302 50 H CB 0.061 29.843 29.762 0.033 0.000 1.373 50 H HN 0.179 nan 8.280 nan 0.000 0.497 51 T N 0.486 114.994 114.554 -0.076 0.000 2.737 51 T HA -0.142 4.212 4.350 0.006 0.000 0.265 51 T C 2.104 176.650 174.700 -0.256 0.000 1.038 51 T CA 1.438 63.439 62.100 -0.165 0.000 1.144 51 T CB -0.218 68.603 68.868 -0.077 0.000 0.866 51 T HN 0.224 nan 8.240 nan 0.000 0.434 52 R N 1.573 121.862 120.500 -0.352 0.000 2.091 52 R HA 0.001 4.345 4.340 0.006 0.000 0.238 52 R C 2.127 178.335 176.300 -0.153 0.000 1.136 52 R CA 1.632 57.541 56.100 -0.319 0.000 0.959 52 R CB -0.272 29.770 30.300 -0.430 0.000 0.856 52 R HN 0.318 nan 8.270 nan 0.000 0.437 53 K N -0.590 119.734 120.400 -0.126 0.000 2.062 53 K HA -0.052 4.272 4.320 0.006 0.000 0.205 53 K C 1.784 178.328 176.600 -0.093 0.000 1.051 53 K CA 1.047 57.288 56.287 -0.077 0.000 0.941 53 K CB -0.127 32.344 32.500 -0.047 0.000 0.719 53 K HN 0.056 nan 8.250 nan 0.000 0.440 54 L N 1.110 122.234 121.223 -0.164 0.000 2.093 54 L HA -0.031 4.313 4.340 0.006 0.000 0.208 54 L C 0.828 177.645 176.870 -0.089 0.000 1.085 54 L CA 1.306 56.047 54.840 -0.165 0.000 0.755 54 L CB -0.607 41.277 42.059 -0.293 0.000 0.904 54 L HN 0.099 nan 8.230 nan 0.000 0.435 55 L N -0.103 121.072 121.223 -0.081 0.000 2.349 55 L HA 0.123 4.467 4.340 0.006 0.000 0.275 55 L C 0.662 177.605 176.870 0.122 0.000 1.115 55 L CA -0.194 54.653 54.840 0.012 0.000 0.820 55 L CB 0.501 42.533 42.059 -0.045 0.000 1.135 55 L HN 0.173 nan 8.230 nan 0.000 0.445 56 Q N 0.730 120.682 119.800 0.253 0.000 2.454 56 Q HA 0.012 4.355 4.340 0.006 0.000 0.247 56 Q C 1.208 177.306 176.000 0.163 0.000 1.028 56 Q CA 0.168 56.077 55.803 0.176 0.000 0.910 56 Q CB 0.826 29.651 28.738 0.145 0.000 1.276 56 Q HN 0.801 nan 8.270 nan 0.000 0.489 57 S N 0.966 116.697 115.700 0.051 0.000 2.469 57 S HA -0.194 4.279 4.470 0.006 0.000 0.238 57 S C 1.436 176.027 174.600 -0.015 0.000 0.998 57 S CA 1.224 59.440 58.200 0.027 0.000 0.957 57 S CB -0.218 62.983 63.200 0.001 0.000 0.764 57 S HN 0.687 nan 8.310 nan 0.000 0.514 58 K N 0.449 120.769 120.400 -0.132 0.000 2.209 58 K HA -0.045 4.278 4.320 0.006 0.000 0.204 58 K C -0.242 176.242 176.600 -0.192 0.000 1.048 58 K CA 0.552 56.632 56.287 -0.344 0.000 0.940 58 K CB -0.540 31.467 32.500 -0.822 0.000 0.729 58 K HN 0.396 nan 8.250 nan 0.000 0.451 59 F N 2.610 122.626 119.950 0.111 0.000 2.427 59 F HA 0.176 4.706 4.527 0.006 0.000 0.352 59 F C 0.613 176.436 175.800 0.037 0.000 1.100 59 F CA -0.607 57.481 58.000 0.147 0.000 1.191 59 F CB 1.314 40.390 39.000 0.127 0.000 1.128 59 F HN -0.096 nan 8.300 nan 0.000 0.533 60 S N 0.990 116.793 115.700 0.170 0.000 2.632 60 S HA 0.642 5.115 4.470 0.006 0.000 0.267 60 S C 0.057 174.644 174.600 -0.022 0.000 1.276 60 S CA -0.729 57.533 58.200 0.104 0.000 0.998 60 S CB 1.193 64.479 63.200 0.143 0.000 0.953 60 S HN 0.708 nan 8.310 nan 0.000 0.547 61 T N -1.359 113.204 114.554 0.014 0.000 2.896 61 T HA 0.878 5.231 4.350 0.006 0.000 0.297 61 T C -0.141 174.592 174.700 0.055 0.000 1.108 61 T CA -0.746 61.291 62.100 -0.105 0.000 1.004 61 T CB 1.886 70.660 68.868 -0.156 0.000 1.159 61 T HN 0.818 nan 8.240 nan 0.000 0.499 62 G N 0.165 108.927 108.800 -0.064 0.000 2.682 62 G HA2 0.689 4.653 3.960 0.006 0.000 0.303 62 G HA3 0.689 4.653 3.960 0.006 0.000 0.303 62 G C -1.433 173.689 174.900 0.371 0.000 1.341 62 G CA -0.888 44.314 45.100 0.170 0.000 0.784 62 G HN 1.211 nan 8.290 nan 0.000 0.497 63 I N -2.760 118.059 120.570 0.416 0.000 2.797 63 I HA 0.541 4.714 4.170 0.006 0.000 0.307 63 I C 0.535 176.830 176.117 0.295 0.000 1.033 63 I CA -1.109 60.378 61.300 0.311 0.000 1.071 63 I CB 2.434 40.476 38.000 0.071 0.000 1.255 63 I HN 0.494 nan 8.210 nan 0.000 0.445 64 Q N 1.480 121.365 119.800 0.141 0.000 2.444 64 Q HA 0.162 4.505 4.340 0.006 0.000 0.206 64 Q C -0.414 175.549 176.000 -0.062 0.000 0.948 64 Q CA 0.405 56.196 55.803 -0.020 0.000 0.946 64 Q CB 0.014 28.737 28.738 -0.026 0.000 1.027 64 Q HN 0.700 nan 8.270 nan 0.000 0.513 65 N N -1.039 117.645 118.700 -0.027 0.000 3.171 65 N HA 0.271 5.015 4.740 0.006 0.000 0.239 65 N C -1.852 173.635 175.510 -0.038 0.000 1.275 65 N CA -0.591 52.431 53.050 -0.047 0.000 0.920 65 N CB 1.708 40.153 38.487 -0.070 0.000 1.554 65 N HN -0.113 nan 8.380 nan 0.000 0.504 66 V N -0.967 118.916 119.914 -0.051 0.000 3.130 66 V HA 0.748 4.871 4.120 0.006 0.000 0.310 66 V C 0.156 176.205 176.094 -0.075 0.000 1.158 66 V CA -0.962 61.305 62.300 -0.054 0.000 1.029 66 V CB 1.248 33.041 31.823 -0.051 0.000 1.057 66 V HN 0.668 nan 8.190 nan 0.000 0.436 67 S N 0.561 116.219 115.700 -0.070 0.000 2.580 67 S HA 0.270 4.744 4.470 0.006 0.000 0.274 67 S C 1.051 175.540 174.600 -0.185 0.000 1.329 67 S CA 0.104 58.246 58.200 -0.096 0.000 1.036 67 S CB 0.893 64.076 63.200 -0.027 0.000 0.919 67 S HN 1.029 nan 8.310 nan 0.000 0.515 68 K N 2.437 122.624 120.400 -0.356 0.000 2.365 68 K HA 0.084 4.407 4.320 0.006 0.000 0.197 68 K C -0.441 175.834 176.600 -0.542 0.000 1.042 68 K CA 0.487 56.492 56.287 -0.469 0.000 0.987 68 K CB -0.127 32.016 32.500 -0.596 0.000 0.779 68 K HN 0.425 nan 8.250 nan 0.000 0.484 69 F N 1.690 121.456 119.950 -0.307 0.000 2.399 69 F HA 0.446 4.973 4.527 -0.000 0.000 0.328 69 F C 1.446 177.064 175.800 -0.303 0.000 1.084 69 F CA -0.788 56.925 58.000 -0.480 0.000 1.053 69 F CB 0.951 39.194 39.000 -1.261 0.000 1.209 69 F HN -0.005 nan 8.300 nan 0.000 0.502 70 G N 0.426 109.231 108.800 0.007 0.000 2.504 70 G HA2 0.110 4.073 3.960 0.006 0.000 0.257 70 G HA3 0.110 4.073 3.960 0.006 0.000 0.257 70 G C -0.298 174.677 174.900 0.124 0.000 1.451 70 G CA -0.771 44.359 45.100 0.050 0.000 1.059 70 G HN 0.523 nan 8.290 nan 0.000 0.550 71 N N 0.087 118.863 118.700 0.127 0.000 2.441 71 N HA 0.480 5.223 4.740 0.006 0.000 0.251 71 N C 0.690 176.340 175.510 0.233 0.000 1.242 71 N CA 1.217 54.358 53.050 0.152 0.000 0.898 71 N CB 1.039 39.577 38.487 0.084 0.000 1.100 71 N HN 1.084 nan 8.380 nan 0.000 0.443 72 G N -0.647 108.268 108.800 0.192 0.000 2.260 72 G HA2 -0.106 3.858 3.960 0.006 0.000 0.250 72 G HA3 -0.106 3.858 3.960 0.006 0.000 0.250 72 G C -1.135 173.663 174.900 -0.170 0.000 1.340 72 G CA -0.711 44.408 45.100 0.031 0.000 1.056 72 G HN 0.351 nan 8.290 nan 0.000 0.471 73 S N 1.112 116.466 115.700 -0.577 0.000 4.183 73 S HA 0.452 4.926 4.470 0.006 0.000 0.195 73 S C -1.064 173.014 174.600 -0.870 0.000 1.421 73 S CA 0.104 57.957 58.200 -0.579 0.000 0.920 73 S CB -0.686 62.242 63.200 -0.454 0.000 1.525 73 S HN 0.403 nan 8.310 nan 0.000 0.447 74 Y N 0.224 120.452 120.300 -0.119 0.000 2.584 74 Y HA 0.237 4.789 4.550 0.003 0.000 0.358 74 Y C 0.751 176.618 175.900 -0.056 0.000 1.028 74 Y CA -1.152 56.870 58.100 -0.130 0.000 1.148 74 Y CB -0.348 38.034 38.460 -0.130 0.000 1.126 74 Y HN 0.092 nan 8.280 nan 0.000 0.658 75 T N 1.472 116.034 114.554 0.014 0.000 2.849 75 T HA 0.266 4.620 4.350 0.006 0.000 0.289 75 T C 1.297 176.017 174.700 0.032 0.000 1.010 75 T CA 1.889 63.995 62.100 0.010 0.000 1.161 75 T CB 0.189 69.046 68.868 -0.018 0.000 0.989 75 T HN 1.047 nan 8.240 nan 0.000 0.523 76 G N 2.858 111.672 108.800 0.023 0.000 2.195 76 G HA2 -0.192 3.771 3.960 0.006 0.000 0.246 76 G HA3 -0.192 3.771 3.960 0.006 0.000 0.246 76 G C 0.015 174.923 174.900 0.015 0.000 0.984 76 G CA -0.323 44.782 45.100 0.008 0.000 0.633 76 G HN 0.623 nan 8.290 nan 0.000 0.525 77 E N -0.084 120.149 120.200 0.056 0.000 2.283 77 E HA 0.599 4.953 4.350 0.006 0.000 0.271 77 E C -0.049 176.575 176.600 0.041 0.000 1.031 77 E CA -0.531 55.906 56.400 0.060 0.000 0.868 77 E CB 2.034 31.814 29.700 0.133 0.000 1.094 77 E HN 0.240 nan 8.360 nan 0.000 0.401 78 V N 2.252 122.174 119.914 0.013 0.000 2.350 78 V HA 0.165 4.289 4.120 0.006 0.000 0.285 78 V C 0.337 176.428 176.094 -0.005 0.000 1.014 78 V CA -0.761 61.538 62.300 -0.002 0.000 0.831 78 V CB 1.232 33.039 31.823 -0.027 0.000 1.000 78 V HN 0.704 nan 8.190 nan 0.000 0.433 79 S N 4.133 119.838 115.700 0.007 0.000 2.603 79 S HA 0.503 4.976 4.470 0.006 0.000 0.268 79 S C 1.415 176.003 174.600 -0.020 0.000 1.317 79 S CA 0.106 58.306 58.200 0.000 0.000 1.012 79 S CB 1.679 64.894 63.200 0.025 0.000 0.926 79 S HN 1.038 nan 8.310 nan 0.000 0.539 80 A N 1.526 124.329 122.820 -0.028 0.000 1.933 80 A HA -0.073 4.250 4.320 0.006 0.000 0.218 80 A C 1.954 179.523 177.584 -0.026 0.000 1.175 80 A CA 1.721 53.739 52.037 -0.033 0.000 0.628 80 A CB -1.069 17.909 19.000 -0.037 0.000 0.814 80 A HN 0.927 nan 8.150 nan 0.000 0.444 81 E N 0.058 120.250 120.200 -0.013 0.000 2.077 81 E HA -0.121 4.232 4.350 0.006 0.000 0.193 81 E C 1.755 178.349 176.600 -0.010 0.000 0.989 81 E CA 1.249 57.645 56.400 -0.007 0.000 0.800 81 E CB -0.348 29.356 29.700 0.006 0.000 0.746 81 E HN 0.699 nan 8.360 nan 0.000 0.452 82 I N 0.780 121.344 120.570 -0.011 0.000 2.179 82 I HA -0.283 3.890 4.170 0.006 0.000 0.242 82 I C 2.345 178.438 176.117 -0.040 0.000 1.088 82 I CA 1.041 62.330 61.300 -0.017 0.000 1.357 82 I CB -0.290 37.703 38.000 -0.012 0.000 1.051 82 I HN 0.130 nan 8.210 nan 0.000 0.409 83 A N 0.605 123.391 122.820 -0.056 0.000 1.908 83 A HA -0.281 4.043 4.320 0.006 0.000 0.218 83 A C 2.391 179.935 177.584 -0.067 0.000 1.181 83 A CA 1.975 53.958 52.037 -0.089 0.000 0.627 83 A CB -0.572 18.375 19.000 -0.087 0.000 0.818 83 A HN 0.373 nan 8.150 nan 0.000 0.445 84 K N -0.297 120.077 120.400 -0.042 0.000 2.032 84 K HA -0.266 4.058 4.320 0.006 0.000 0.209 84 K C 1.768 178.357 176.600 -0.019 0.000 1.048 84 K CA 2.075 58.344 56.287 -0.029 0.000 0.927 84 K CB -0.347 32.140 32.500 -0.022 0.000 0.712 84 K HN 0.416 nan 8.250 nan 0.000 0.441 85 D N 0.025 120.416 120.400 -0.015 0.000 2.182 85 D HA -0.149 4.494 4.640 0.006 0.000 0.201 85 D C 1.437 177.737 176.300 -0.000 0.000 0.986 85 D CA 0.742 54.739 54.000 -0.005 0.000 0.847 85 D CB 0.129 40.927 40.800 -0.002 0.000 0.942 85 D HN 0.147 nan 8.370 nan 0.000 0.467 86 L N 0.433 121.648 121.223 -0.013 0.000 2.591 86 L HA 0.227 4.571 4.340 0.006 0.000 0.228 86 L C 0.296 177.181 176.870 0.025 0.000 1.133 86 L CA 0.471 55.311 54.840 -0.000 0.000 0.880 86 L CB -1.366 40.664 42.059 -0.048 0.000 1.033 86 L HN 0.114 nan 8.230 nan 0.000 0.450 87 N N -0.349 118.358 118.700 0.012 0.000 2.721 87 N HA -0.232 4.512 4.740 0.006 0.000 0.249 87 N C -0.116 175.424 175.510 0.050 0.000 1.072 87 N CA 0.096 53.163 53.050 0.028 0.000 0.710 87 N CB -1.000 37.515 38.487 0.047 0.000 0.993 87 N HN 0.278 nan 8.380 nan 0.000 0.547 88 I N 0.756 121.314 120.570 -0.019 0.000 2.505 88 I HA -0.048 4.125 4.170 0.006 0.000 0.287 88 I C 1.689 177.807 176.117 0.002 0.000 1.104 88 I CA 0.396 61.671 61.300 -0.042 0.000 1.387 88 I CB 0.921 38.745 38.000 -0.294 0.000 1.404 88 I HN 0.291 nan 8.210 nan 0.000 0.528 89 E N 5.524 125.763 120.200 0.065 0.000 2.076 89 E HA -0.063 4.290 4.350 0.006 0.000 0.190 89 E C -0.390 176.074 176.600 -0.227 0.000 0.979 89 E CA 0.918 57.270 56.400 -0.079 0.000 0.807 89 E CB 0.396 30.076 29.700 -0.032 0.000 0.761 89 E HN 0.540 nan 8.360 nan 0.000 0.454 90 Y N -0.545 119.825 120.300 0.118 0.000 2.562 90 Y HA 0.401 4.954 4.550 0.005 0.000 0.343 90 Y C -0.313 175.774 175.900 0.311 0.000 1.025 90 Y CA -1.173 57.069 58.100 0.235 0.000 1.082 90 Y CB 2.027 40.685 38.460 0.331 0.000 1.264 90 Y HN -0.188 nan 8.280 nan 0.000 0.478 91 V N 0.177 120.365 119.914 0.457 0.000 2.876 91 V HA 0.643 4.766 4.120 0.006 0.000 0.312 91 V C -0.813 175.364 176.094 0.138 0.000 1.085 91 V CA -1.184 61.287 62.300 0.285 0.000 0.945 91 V CB 1.949 33.831 31.823 0.098 0.000 1.017 91 V HN 0.667 nan 8.190 nan 0.000 0.428 92 I N 3.870 124.392 120.570 -0.081 0.000 2.353 92 I HA 0.549 4.722 4.170 0.006 0.000 0.293 92 I C -0.527 175.524 176.117 -0.110 0.000 0.992 92 I CA -0.350 60.818 61.300 -0.220 0.000 1.268 92 I CB 1.505 39.263 38.000 -0.403 0.000 1.387 92 I HN 0.527 nan 8.210 nan 0.000 0.478 93 I N 4.169 124.674 120.570 -0.108 0.000 2.582 93 I HA 0.417 4.590 4.170 0.006 0.000 0.292 93 I C 0.780 176.845 176.117 -0.087 0.000 1.066 93 I CA -0.486 60.753 61.300 -0.102 0.000 1.053 93 I CB 1.974 39.885 38.000 -0.148 0.000 1.241 93 I HN 0.836 nan 8.210 nan 0.000 0.421 94 G N 3.100 111.876 108.800 -0.039 0.000 2.153 94 G HA2 -0.259 3.704 3.960 0.006 0.000 0.252 94 G HA3 -0.259 3.704 3.960 0.006 0.000 0.252 94 G C 0.389 175.309 174.900 0.033 0.000 0.994 94 G CA -0.052 45.047 45.100 -0.001 0.000 0.698 94 G HN 0.813 nan 8.290 nan 0.000 0.521 95 H N 0.430 119.479 119.070 -0.035 0.000 3.064 95 H HA 0.031 4.590 4.556 0.005 0.000 0.329 95 H C 1.869 177.220 175.328 0.038 0.000 1.020 95 H CA 0.885 56.930 56.048 -0.005 0.000 1.402 95 H CB 0.156 29.895 29.762 -0.037 0.000 1.379 95 H HN 0.530 nan 8.280 nan 0.000 0.594 96 W N 5.748 126.826 121.300 -0.370 0.000 2.364 96 W HA -0.144 4.519 4.660 0.005 0.000 0.281 96 W C 0.880 177.356 176.519 -0.072 0.000 1.219 96 W CA 0.950 58.171 57.345 -0.207 0.000 1.220 96 W CB -0.381 28.890 29.460 -0.314 0.000 1.127 96 W HN 0.673 nan 8.180 nan 0.000 0.556 97 E N 0.514 120.379 120.200 -0.559 0.000 2.204 97 E HA -0.149 4.204 4.350 0.006 0.000 0.194 97 E C 2.393 178.869 176.600 -0.207 0.000 0.989 97 E CA 1.360 57.365 56.400 -0.659 0.000 0.824 97 E CB -0.142 29.425 29.700 -0.221 0.000 0.756 97 E HN 0.275 nan 8.360 nan 0.000 0.477 98 R N 0.304 120.834 120.500 0.049 0.000 2.119 98 R HA 0.058 4.401 4.340 0.006 0.000 0.222 98 R C 2.223 178.563 176.300 0.067 0.000 1.088 98 R CA 0.546 56.780 56.100 0.223 0.000 0.984 98 R CB -0.079 30.324 30.300 0.173 0.000 0.884 98 R HN 0.095 nan 8.270 nan 0.000 0.447 99 R N 0.832 121.315 120.500 -0.030 0.000 2.075 99 R HA -0.074 4.270 4.340 0.006 0.000 0.232 99 R C 2.320 178.509 176.300 -0.184 0.000 1.126 99 R CA 1.134 57.211 56.100 -0.039 0.000 0.963 99 R CB -0.120 30.199 30.300 0.033 0.000 0.858 99 R HN 0.108 nan 8.270 nan 0.000 0.435 100 K N 0.059 120.221 120.400 -0.396 0.000 1.991 100 K HA -0.118 4.206 4.320 0.006 0.000 0.207 100 K C 1.745 177.887 176.600 -0.763 0.000 1.045 100 K CA 1.369 57.287 56.287 -0.615 0.000 0.937 100 K CB -0.005 31.858 32.500 -1.063 0.000 0.720 100 K HN 0.087 nan 8.250 nan 0.000 0.438 101 Y N -0.893 118.982 120.300 -0.708 0.000 2.420 101 Y HA 0.018 4.571 4.550 0.004 0.000 0.292 101 Y C 1.127 176.327 175.900 -1.167 0.000 1.119 101 Y CA 0.578 58.063 58.100 -1.025 0.000 1.229 101 Y CB 0.208 37.843 38.460 -1.374 0.000 1.026 101 Y HN 0.026 nan 8.280 nan 0.000 0.554 102 F N -2.107 117.728 119.950 -0.192 0.000 2.735 102 F HA 0.290 4.819 4.527 0.003 0.000 0.308 102 F C -0.036 175.750 175.800 -0.024 0.000 1.112 102 F CA -1.046 56.907 58.000 -0.077 0.000 1.235 102 F CB -1.017 37.981 39.000 -0.003 0.000 1.027 102 F HN 0.029 nan 8.300 nan 0.000 0.528 103 H N -0.612 118.508 119.070 0.083 0.000 2.776 103 H HA -0.207 4.360 4.556 0.019 0.000 0.300 103 H C 0.113 175.482 175.328 0.069 0.000 1.161 103 H CA 0.521 56.603 56.048 0.057 0.000 1.147 103 H CB -1.752 28.043 29.762 0.054 0.000 1.366 103 H HN 0.459 nan 8.280 nan 0.000 0.397 104 E N 1.453 121.730 120.200 0.129 0.000 2.376 104 E HA 0.162 4.515 4.350 0.006 0.000 0.266 104 E C 0.954 177.601 176.600 0.078 0.000 1.009 104 E CA 0.573 57.029 56.400 0.094 0.000 0.902 104 E CB 0.780 30.523 29.700 0.073 0.000 0.972 104 E HN 0.460 nan 8.360 nan 0.000 0.439 105 T N -0.539 114.053 114.554 0.063 0.000 2.936 105 T HA 0.150 4.503 4.350 0.006 0.000 0.282 105 T C 0.748 175.479 174.700 0.052 0.000 1.003 105 T CA -0.931 61.206 62.100 0.060 0.000 1.005 105 T CB 1.247 70.146 68.868 0.052 0.000 1.097 105 T HN 0.227 nan 8.240 nan 0.000 0.532 106 D N 0.130 120.568 120.400 0.063 0.000 2.149 106 D HA -0.127 4.517 4.640 0.006 0.000 0.198 106 D C 1.787 178.124 176.300 0.061 0.000 0.990 106 D CA 1.394 55.442 54.000 0.079 0.000 0.839 106 D CB -0.060 40.785 40.800 0.075 0.000 0.948 106 D HN 0.751 nan 8.370 nan 0.000 0.460 107 E N 1.320 121.541 120.200 0.035 0.000 2.077 107 E HA -0.162 4.191 4.350 0.006 0.000 0.193 107 E C 1.455 178.045 176.600 -0.016 0.000 0.989 107 E CA 1.264 57.672 56.400 0.012 0.000 0.800 107 E CB -0.091 29.613 29.700 0.006 0.000 0.746 107 E HN 0.132 nan 8.360 nan 0.000 0.452 108 D N -0.473 119.913 120.400 -0.023 0.000 2.117 108 D HA -0.130 4.513 4.640 0.006 0.000 0.197 108 D C 2.044 178.304 176.300 -0.068 0.000 0.987 108 D CA 1.285 55.245 54.000 -0.067 0.000 0.829 108 D CB -0.267 40.504 40.800 -0.048 0.000 0.961 108 D HN 0.132 nan 8.370 nan 0.000 0.460 109 V N 1.128 121.024 119.914 -0.030 0.000 2.287 109 V HA -0.250 3.873 4.120 0.006 0.000 0.248 109 V C 2.614 178.678 176.094 -0.049 0.000 1.053 109 V CA 1.715 63.984 62.300 -0.052 0.000 1.027 109 V CB -0.476 31.337 31.823 -0.018 0.000 0.646 109 V HN 0.143 nan 8.190 nan 0.000 0.447 110 R N 0.009 120.523 120.500 0.023 0.000 2.083 110 R HA -0.226 4.117 4.340 0.006 0.000 0.237 110 R C 2.293 178.583 176.300 -0.017 0.000 1.137 110 R CA 2.230 58.359 56.100 0.047 0.000 0.951 110 R CB -0.211 30.124 30.300 0.057 0.000 0.851 110 R HN 0.636 nan 8.270 nan 0.000 0.434 111 E N -0.115 120.051 120.200 -0.057 0.000 2.107 111 E HA -0.147 4.207 4.350 0.006 0.000 0.191 111 E C 2.019 178.549 176.600 -0.117 0.000 0.982 111 E CA 1.143 57.485 56.400 -0.096 0.000 0.809 111 E CB 0.136 29.748 29.700 -0.147 0.000 0.756 111 E HN 0.338 nan 8.360 nan 0.000 0.459 112 K N 0.473 120.799 120.400 -0.125 0.000 2.097 112 K HA -0.134 4.190 4.320 0.006 0.000 0.205 112 K C 2.162 178.702 176.600 -0.101 0.000 1.050 112 K CA 0.661 56.874 56.287 -0.123 0.000 0.938 112 K CB -0.097 32.330 32.500 -0.123 0.000 0.718 112 K HN 0.028 nan 8.250 nan 0.000 0.442 113 L N 1.787 122.949 121.223 -0.101 0.000 2.046 113 L HA -0.206 4.137 4.340 0.006 0.000 0.208 113 L C 2.475 179.309 176.870 -0.060 0.000 1.077 113 L CA 1.732 56.517 54.840 -0.092 0.000 0.747 113 L CB -0.547 41.450 42.059 -0.103 0.000 0.896 113 L HN 0.178 nan 8.230 nan 0.000 0.432 114 Q N -0.691 119.081 119.800 -0.047 0.000 2.030 114 Q HA -0.234 4.109 4.340 0.006 0.000 0.204 114 Q C 2.175 178.148 176.000 -0.044 0.000 0.986 114 Q CA 2.179 57.959 55.803 -0.037 0.000 0.843 114 Q CB -0.305 28.414 28.738 -0.032 0.000 0.904 114 Q HN 0.637 nan 8.270 nan 0.000 0.420 115 A N 0.044 122.829 122.820 -0.058 0.000 1.892 115 A HA -0.233 4.090 4.320 0.006 0.000 0.218 115 A C 2.274 179.829 177.584 -0.048 0.000 1.188 115 A CA 2.055 54.058 52.037 -0.056 0.000 0.631 115 A CB -0.872 18.081 19.000 -0.078 0.000 0.822 115 A HN 0.477 nan 8.150 nan 0.000 0.447 116 S N -0.123 115.545 115.700 -0.054 0.000 2.356 116 S HA -0.091 4.382 4.470 0.006 0.000 0.223 116 S C 1.839 176.412 174.600 -0.045 0.000 1.032 116 S CA 1.533 59.704 58.200 -0.047 0.000 1.005 116 S CB -0.482 62.688 63.200 -0.048 0.000 0.867 116 S HN 0.506 nan 8.310 nan 0.000 0.449 117 L N 1.159 122.354 121.223 -0.046 0.000 2.093 117 L HA -0.055 4.289 4.340 0.006 0.000 0.208 117 L C 2.554 179.403 176.870 -0.034 0.000 1.085 117 L CA 1.106 55.919 54.840 -0.044 0.000 0.755 117 L CB -0.433 41.598 42.059 -0.046 0.000 0.904 117 L HN 0.260 nan 8.230 nan 0.000 0.435 118 K N 0.263 120.646 120.400 -0.029 0.000 2.147 118 K HA -0.135 4.189 4.320 0.006 0.000 0.205 118 K C 1.222 177.810 176.600 -0.020 0.000 1.049 118 K CA 1.110 57.385 56.287 -0.021 0.000 0.936 118 K CB 0.102 32.591 32.500 -0.018 0.000 0.722 118 K HN 0.340 nan 8.250 nan 0.000 0.446 119 N N 1.094 119.779 118.700 -0.025 0.000 2.251 119 N HA 0.023 4.766 4.740 0.006 0.000 0.217 119 N C -0.846 174.646 175.510 -0.030 0.000 1.124 119 N CA 0.181 53.217 53.050 -0.024 0.000 0.843 119 N CB 0.373 38.845 38.487 -0.024 0.000 1.024 119 N HN 0.211 nan 8.380 nan 0.000 0.501 120 N N 0.166 118.846 118.700 -0.034 0.000 2.747 120 N HA -0.166 4.578 4.740 0.006 0.000 0.249 120 N C -0.885 174.587 175.510 -0.062 0.000 1.107 120 N CA 0.390 53.414 53.050 -0.042 0.000 0.707 120 N CB -1.333 37.135 38.487 -0.032 0.000 1.054 120 N HN 0.297 nan 8.380 nan 0.000 0.555 121 L N 0.049 121.233 121.223 -0.064 0.000 2.399 121 L HA 0.347 4.691 4.340 0.006 0.000 0.266 121 L C 0.798 177.608 176.870 -0.101 0.000 1.114 121 L CA -0.412 54.379 54.840 -0.082 0.000 0.804 121 L CB 0.872 42.902 42.059 -0.049 0.000 1.146 121 L HN 0.046 nan 8.230 nan 0.000 0.451 122 K N 1.571 121.864 120.400 -0.178 0.000 2.156 122 K HA 0.676 4.999 4.320 0.006 0.000 0.271 122 K C -0.632 176.000 176.600 0.054 0.000 0.995 122 K CA -0.476 55.720 56.287 -0.152 0.000 0.890 122 K CB 1.784 34.010 32.500 -0.458 0.000 1.073 122 K HN 0.673 nan 8.250 nan 0.000 0.454 123 A N 2.221 125.090 122.820 0.082 0.000 2.331 123 A HA 0.468 4.791 4.320 0.006 0.000 0.320 123 A C -0.794 176.834 177.584 0.075 0.000 1.138 123 A CA -0.731 51.353 52.037 0.080 0.000 0.790 123 A CB 1.149 20.130 19.000 -0.033 0.000 1.206 123 A HN 0.447 nan 8.150 nan 0.000 0.470 124 V N 3.762 123.720 119.914 0.073 0.000 2.294 124 V HA 0.287 4.410 4.120 0.006 0.000 0.272 124 V C -0.317 175.712 176.094 -0.108 0.000 1.027 124 V CA -0.316 61.969 62.300 -0.025 0.000 0.823 124 V CB 0.902 32.731 31.823 0.010 0.000 1.030 124 V HN 0.610 nan 8.190 nan 0.000 0.457 125 V N 4.388 124.223 119.914 -0.132 0.000 2.370 125 V HA 0.377 4.500 4.120 0.006 0.000 0.279 125 V C 0.166 176.203 176.094 -0.096 0.000 1.029 125 V CA -0.430 61.743 62.300 -0.211 0.000 0.870 125 V CB 1.362 32.868 31.823 -0.528 0.000 0.984 125 V HN 0.882 nan 8.190 nan 0.000 0.451 126 C N 6.055 125.295 119.300 -0.100 0.000 2.391 126 C HA 0.952 5.416 4.460 0.006 0.000 0.339 126 C C -0.179 174.834 174.990 0.039 0.000 1.205 126 C CA -0.715 58.201 59.018 -0.169 0.000 1.937 126 C CB 0.180 27.803 27.740 -0.196 0.000 2.341 126 C HN 0.894 nan 8.230 nan 0.000 0.516 127 F N -0.380 119.555 119.950 -0.026 0.000 2.817 127 F HA 0.921 5.451 4.527 0.005 0.000 0.317 127 F C -0.160 175.637 175.800 -0.005 0.000 1.168 127 F CA -0.332 57.687 58.000 0.031 0.000 0.911 127 F CB 1.094 40.178 39.000 0.140 0.000 1.337 127 F HN 1.028 nan 8.300 nan 0.000 0.464 128 G N 0.346 109.296 108.800 0.251 0.000 2.347 128 G HA2 0.440 4.404 3.960 0.006 0.000 0.303 128 G HA3 0.440 4.404 3.960 0.006 0.000 0.303 128 G C -2.458 172.502 174.900 0.101 0.000 1.481 128 G CA -0.681 44.493 45.100 0.123 0.000 0.914 128 G HN 1.053 nan 8.290 nan 0.000 0.638 129 E N 0.180 120.462 120.200 0.137 0.000 2.202 129 E HA 0.686 5.039 4.350 0.006 0.000 0.272 129 E C 0.621 177.281 176.600 0.099 0.000 0.951 129 E CA -0.044 56.439 56.400 0.139 0.000 0.813 129 E CB 1.695 31.519 29.700 0.207 0.000 1.151 129 E HN 0.963 nan 8.360 nan 0.000 0.398 130 S N 2.281 118.043 115.700 0.104 0.000 2.626 130 S HA 0.021 4.494 4.470 0.006 0.000 0.257 130 S C 1.273 176.012 174.600 0.231 0.000 1.288 130 S CA -0.420 57.849 58.200 0.116 0.000 0.980 130 S CB 0.511 63.763 63.200 0.086 0.000 0.975 130 S HN 0.593 nan 8.310 nan 0.000 0.577 131 L N 0.648 121.996 121.223 0.209 0.000 2.046 131 L HA 0.006 4.350 4.340 0.006 0.000 0.208 131 L C 2.622 179.520 176.870 0.047 0.000 1.077 131 L CA 2.133 57.035 54.840 0.104 0.000 0.747 131 L CB -1.024 41.057 42.059 0.037 0.000 0.896 131 L HN 0.977 nan 8.230 nan 0.000 0.432 132 E N -1.208 119.026 120.200 0.056 0.000 2.153 132 E HA -0.257 4.097 4.350 0.006 0.000 0.194 132 E C 2.100 178.728 176.600 0.047 0.000 0.988 132 E CA 1.157 57.581 56.400 0.040 0.000 0.811 132 E CB 0.011 29.736 29.700 0.043 0.000 0.746 132 E HN 0.668 nan 8.360 nan 0.000 0.466 133 Q N -0.178 119.665 119.800 0.072 0.000 2.083 133 Q HA -0.136 4.208 4.340 0.006 0.000 0.198 133 Q C 2.244 178.291 176.000 0.078 0.000 0.969 133 Q CA 1.147 56.996 55.803 0.076 0.000 0.838 133 Q CB -0.070 28.725 28.738 0.095 0.000 0.900 133 Q HN 0.100 nan 8.270 nan 0.000 0.436 134 R N 1.144 121.704 120.500 0.099 0.000 2.081 134 R HA -0.153 4.191 4.340 0.006 0.000 0.235 134 R C 1.589 177.901 176.300 0.020 0.000 1.131 134 R CA 1.502 57.651 56.100 0.082 0.000 0.960 134 R CB 0.099 30.458 30.300 0.098 0.000 0.856 134 R HN 0.238 nan 8.270 nan 0.000 0.436 135 E N -0.153 120.045 120.200 -0.003 0.000 2.347 135 E HA -0.145 4.208 4.350 0.006 0.000 0.196 135 E C 1.257 177.855 176.600 -0.003 0.000 1.008 135 E CA 0.632 57.020 56.400 -0.020 0.000 0.852 135 E CB 0.222 29.902 29.700 -0.032 0.000 0.783 135 E HN 0.496 nan 8.360 nan 0.000 0.505 136 Q N 0.410 120.217 119.800 0.012 0.000 2.246 136 Q HA 0.083 4.427 4.340 0.006 0.000 0.202 136 Q C -0.426 175.585 176.000 0.018 0.000 0.883 136 Q CA -0.203 55.609 55.803 0.014 0.000 0.952 136 Q CB 0.369 29.119 28.738 0.020 0.000 1.078 136 Q HN 0.230 nan 8.270 nan 0.000 0.493 137 N N 1.235 119.947 118.700 0.020 0.000 2.735 137 N HA -0.187 4.556 4.740 0.006 0.000 0.248 137 N C -0.339 175.189 175.510 0.030 0.000 1.083 137 N CA 0.895 53.959 53.050 0.023 0.000 0.703 137 N CB -0.818 37.677 38.487 0.013 0.000 1.005 137 N HN 0.401 nan 8.380 nan 0.000 0.550 138 K N -0.492 119.933 120.400 0.042 0.000 2.399 138 K HA 0.143 4.466 4.320 0.006 0.000 0.204 138 K C 1.340 177.976 176.600 0.060 0.000 1.023 138 K CA -0.002 56.311 56.287 0.044 0.000 1.127 138 K CB 0.454 32.980 32.500 0.043 0.000 0.856 138 K HN 0.118 nan 8.250 nan 0.000 0.514 139 T N 1.875 116.475 114.554 0.076 0.000 2.635 139 T HA -0.154 4.199 4.350 0.006 0.000 0.267 139 T C 1.776 176.517 174.700 0.069 0.000 1.040 139 T CA 1.369 63.532 62.100 0.105 0.000 1.156 139 T CB -0.107 68.838 68.868 0.128 0.000 0.863 139 T HN 0.193 nan 8.240 nan 0.000 0.430 140 I N 0.578 121.169 120.570 0.035 0.000 2.439 140 I HA -0.094 4.079 4.170 0.006 0.000 0.251 140 I C 2.712 178.828 176.117 -0.001 0.000 1.139 140 I CA 1.084 62.387 61.300 0.006 0.000 1.438 140 I CB -0.302 37.696 38.000 -0.005 0.000 1.085 140 I HN 0.346 nan 8.210 nan 0.000 0.427 141 E N 0.882 121.088 120.200 0.009 0.000 2.072 141 E HA -0.180 4.174 4.350 0.006 0.000 0.191 141 E C 2.300 178.903 176.600 0.005 0.000 0.985 141 E CA 1.347 57.748 56.400 0.002 0.000 0.801 141 E CB 0.208 29.913 29.700 0.009 0.000 0.750 141 E HN 0.258 nan 8.360 nan 0.000 0.452 142 V N 1.533 121.466 119.914 0.032 0.000 2.307 142 V HA -0.245 3.878 4.120 0.006 0.000 0.245 142 V C 2.428 178.545 176.094 0.038 0.000 1.045 142 V CA 1.180 63.509 62.300 0.048 0.000 1.024 142 V CB -0.379 31.495 31.823 0.086 0.000 0.651 142 V HN 0.362 nan 8.190 nan 0.000 0.449 143 I N 0.420 121.020 120.570 0.051 0.000 2.163 143 I HA -0.239 3.935 4.170 0.006 0.000 0.243 143 I C 2.570 178.605 176.117 -0.138 0.000 1.085 143 I CA 2.051 63.360 61.300 0.016 0.000 1.347 143 I CB -1.878 36.152 38.000 0.050 0.000 1.044 143 I HN 0.337 nan 8.210 nan 0.000 0.408 144 T N 0.852 115.344 114.554 -0.105 0.000 2.652 144 T HA -0.257 4.096 4.350 0.006 0.000 0.267 144 T C 1.993 176.600 174.700 -0.154 0.000 1.039 144 T CA 1.869 63.887 62.100 -0.138 0.000 1.153 144 T CB -0.219 68.597 68.868 -0.087 0.000 0.863 144 T HN 0.318 nan 8.240 nan 0.000 0.428 145 K N 0.698 121.040 120.400 -0.096 0.000 2.063 145 K HA -0.172 4.152 4.320 0.006 0.000 0.208 145 K C 2.447 178.986 176.600 -0.103 0.000 1.048 145 K CA 1.447 57.687 56.287 -0.079 0.000 0.928 145 K CB -0.101 32.381 32.500 -0.030 0.000 0.713 145 K HN 0.422 nan 8.250 nan 0.000 0.442 146 Q N -0.060 119.680 119.800 -0.100 0.000 2.079 146 Q HA -0.120 4.224 4.340 0.006 0.000 0.200 146 Q C 2.175 178.027 176.000 -0.246 0.000 0.974 146 Q CA 1.543 57.303 55.803 -0.072 0.000 0.840 146 Q CB 0.083 28.839 28.738 0.030 0.000 0.898 146 Q HN 0.169 nan 8.270 nan 0.000 0.430 147 V N 1.261 120.845 119.914 -0.551 0.000 2.379 147 V HA -0.218 3.906 4.120 0.006 0.000 0.245 147 V C 1.900 177.442 176.094 -0.921 0.000 1.044 147 V CA 1.638 63.355 62.300 -0.971 0.000 1.036 147 V CB -0.357 30.971 31.823 -0.825 0.000 0.664 147 V HN 0.267 nan 8.190 nan 0.000 0.453 148 K N 0.293 120.399 120.400 -0.490 0.000 2.442 148 K HA -0.023 4.300 4.320 0.006 0.000 0.198 148 K C 2.139 178.581 176.600 -0.264 0.000 1.042 148 K CA 0.988 57.073 56.287 -0.337 0.000 0.958 148 K CB -0.278 32.101 32.500 -0.202 0.000 0.766 148 K HN 0.488 nan 8.250 nan 0.000 0.474 149 A N 1.010 123.688 122.820 -0.237 0.000 1.972 149 A HA -0.147 4.176 4.320 0.006 0.000 0.219 149 A C 1.699 179.289 177.584 0.010 0.000 1.169 149 A CA 1.394 53.394 52.037 -0.062 0.000 0.635 149 A CB -0.374 18.660 19.000 0.057 0.000 0.810 149 A HN 0.504 nan 8.150 nan 0.000 0.446 150 F N -4.698 115.212 119.950 -0.068 0.000 2.876 150 F HA 0.356 4.886 4.527 0.004 0.000 0.344 150 F C 1.314 177.079 175.800 -0.058 0.000 1.029 150 F CA 0.189 58.154 58.000 -0.058 0.000 1.154 150 F CB -0.078 38.891 39.000 -0.051 0.000 1.040 150 F HN -0.105 nan 8.300 nan 0.000 0.576 151 V N 3.092 122.690 119.914 -0.527 0.000 2.469 151 V HA -0.247 3.876 4.120 0.006 0.000 0.251 151 V C 2.153 178.210 176.094 -0.062 0.000 1.064 151 V CA 2.830 64.939 62.300 -0.318 0.000 1.066 151 V CB -0.608 30.961 31.823 -0.424 0.000 0.667 151 V HN 0.628 nan 8.190 nan 0.000 0.461 152 D N -0.837 119.531 120.400 -0.054 0.000 2.348 152 D HA -0.161 4.482 4.640 0.006 0.000 0.216 152 D C 1.882 178.194 176.300 0.020 0.000 0.970 152 D CA 0.850 54.852 54.000 0.002 0.000 0.889 152 D CB -0.209 40.584 40.800 -0.012 0.000 0.912 152 D HN 0.510 nan 8.370 nan 0.000 0.524 153 L N 0.386 121.623 121.223 0.022 0.000 2.313 153 L HA 0.106 4.449 4.340 0.006 0.000 0.214 153 L C 1.227 178.079 176.870 -0.031 0.000 1.119 153 L CA 0.110 54.959 54.840 0.014 0.000 0.809 153 L CB -0.203 41.878 42.059 0.036 0.000 0.933 153 L HN -0.099 nan 8.230 nan 0.000 0.449 154 I N 1.946 122.463 120.570 -0.087 0.000 2.662 154 I HA -0.117 4.057 4.170 0.006 0.000 0.285 154 I C 0.846 176.804 176.117 -0.264 0.000 1.161 154 I CA 0.124 61.238 61.300 -0.310 0.000 1.415 154 I CB 0.399 37.980 38.000 -0.698 0.000 1.385 154 I HN 0.229 nan 8.210 nan 0.000 0.552 155 D N 4.066 124.355 120.400 -0.185 0.000 2.423 155 D HA -0.013 4.631 4.640 0.006 0.000 0.212 155 D C 0.364 176.679 176.300 0.025 0.000 1.060 155 D CA 0.201 54.188 54.000 -0.022 0.000 0.872 155 D CB 0.206 41.005 40.800 -0.001 0.000 1.012 155 D HN 0.398 nan 8.370 nan 0.000 0.503 156 N N -0.015 118.630 118.700 -0.092 0.000 2.461 156 N HA 0.133 4.876 4.740 0.006 0.000 0.284 156 N C -1.145 174.319 175.510 -0.077 0.000 1.049 156 N CA -0.484 52.578 53.050 0.021 0.000 0.889 156 N CB 1.014 39.511 38.487 0.018 0.000 1.365 156 N HN -0.177 nan 8.380 nan 0.000 0.499 157 F N 0.924 120.896 119.950 0.037 0.000 2.773 157 F HA 0.219 4.749 4.527 0.006 0.000 0.304 157 F C 1.341 177.171 175.800 0.050 0.000 1.129 157 F CA -0.110 57.915 58.000 0.042 0.000 1.378 157 F CB 0.469 39.490 39.000 0.036 0.000 1.095 157 F HN 0.406 nan 8.300 nan 0.000 0.565 158 D N -0.777 119.718 120.400 0.159 0.000 2.327 158 D HA -0.026 4.618 4.640 0.006 0.000 0.205 158 D C 1.501 177.862 176.300 0.102 0.000 0.989 158 D CA 0.647 54.726 54.000 0.132 0.000 0.873 158 D CB -0.081 40.794 40.800 0.126 0.000 0.955 158 D HN 0.167 nan 8.370 nan 0.000 0.515 159 N N -0.058 118.666 118.700 0.040 0.000 2.373 159 N HA 0.031 4.774 4.740 0.006 0.000 0.181 159 N C -0.182 175.323 175.510 -0.008 0.000 1.082 159 N CA 0.190 53.248 53.050 0.013 0.000 0.885 159 N CB 1.465 39.934 38.487 -0.030 0.000 0.977 159 N HN -0.010 nan 8.380 nan 0.000 0.462 160 V N 1.687 121.572 119.914 -0.049 0.000 2.540 160 V HA 0.465 4.589 4.120 0.006 0.000 0.302 160 V C -0.548 175.519 176.094 -0.045 0.000 1.035 160 V CA -0.800 61.465 62.300 -0.058 0.000 0.873 160 V CB 1.990 33.746 31.823 -0.112 0.000 0.992 160 V HN -0.141 nan 8.190 nan 0.000 0.428 161 I N 5.423 125.944 120.570 -0.082 0.000 2.436 161 I HA 0.483 4.656 4.170 0.006 0.000 0.289 161 I C -0.303 175.762 176.117 -0.086 0.000 1.010 161 I CA -0.140 61.052 61.300 -0.180 0.000 1.098 161 I CB 1.761 39.417 38.000 -0.573 0.000 1.266 161 I HN 0.366 nan 8.210 nan 0.000 0.434 162 L N 5.977 127.201 121.223 0.002 0.000 2.343 162 L HA 0.727 5.070 4.340 0.006 0.000 0.275 162 L C -0.657 176.170 176.870 -0.072 0.000 1.056 162 L CA -1.032 53.876 54.840 0.113 0.000 0.804 162 L CB 1.475 43.739 42.059 0.342 0.000 1.203 162 L HN 0.229 nan 8.230 nan 0.000 0.440 163 V N 1.914 121.672 119.914 -0.259 0.000 2.483 163 V HA 0.204 4.328 4.120 0.006 0.000 0.297 163 V C -0.990 174.632 176.094 -0.788 0.000 1.027 163 V CA -0.657 61.414 62.300 -0.382 0.000 0.855 163 V CB 1.669 33.322 31.823 -0.284 0.000 0.995 163 V HN 0.469 nan 8.190 nan 0.000 0.424 164 Y N 4.205 124.090 120.300 -0.692 0.000 2.452 164 Y HA 0.417 4.970 4.550 0.005 0.000 0.348 164 Y C 0.407 176.000 175.900 -0.511 0.000 0.985 164 Y CA -0.711 56.995 58.100 -0.657 0.000 1.214 164 Y CB 0.722 38.969 38.460 -0.354 0.000 1.136 164 Y HN 0.684 nan 8.280 nan 0.000 0.523 165 E N 9.127 128.732 120.200 -0.991 0.000 2.063 165 E HA 0.249 4.602 4.350 0.006 0.000 0.265 165 E C -2.605 173.250 176.600 -1.241 0.000 0.919 165 E CA -2.230 53.556 56.400 -1.024 0.000 0.756 165 E CB 0.781 30.040 29.700 -0.735 0.000 1.120 165 E HN 0.494 nan 8.360 nan 0.000 0.414 166 P HA -0.017 nan 4.420 nan 0.000 0.266 166 P C 0.643 177.114 177.300 -1.382 0.000 1.215 166 P CA 0.197 62.350 63.100 -1.578 0.000 0.763 166 P CB 0.585 30.888 31.700 -2.328 0.000 0.806 167 L N 3.010 123.572 121.223 -1.102 0.000 2.191 167 L HA -0.102 4.242 4.340 0.006 0.000 0.212 167 L C 2.015 178.310 176.870 -0.959 0.000 1.103 167 L CA 1.283 55.408 54.840 -1.192 0.000 0.769 167 L CB -0.781 40.761 42.059 -0.863 0.000 0.908 167 L HN 0.570 nan 8.230 nan 0.000 0.438 168 W N -0.178 120.857 121.300 -0.441 0.000 2.678 168 W HA 0.211 4.873 4.660 0.005 0.000 0.256 168 W C 1.565 177.958 176.519 -0.210 0.000 1.280 168 W CA 0.480 57.663 57.345 -0.270 0.000 1.345 168 W CB -0.497 28.872 29.460 -0.151 0.000 1.118 168 W HN 0.098 nan 8.180 nan 0.000 0.629 169 A N 0.904 123.433 122.820 -0.486 0.000 2.423 169 A HA 0.355 4.678 4.320 0.006 0.000 0.246 169 A C 0.251 177.665 177.584 -0.283 0.000 1.278 169 A CA -0.236 51.635 52.037 -0.278 0.000 0.903 169 A CB -0.665 18.038 19.000 -0.494 0.000 0.997 169 A HN 0.163 nan 8.150 nan 0.000 0.510 170 I N 0.146 120.510 120.570 -0.343 0.000 2.297 170 I HA 0.442 4.616 4.170 0.006 0.000 0.291 170 I C 1.364 177.490 176.117 0.015 0.000 1.033 170 I CA 0.479 61.656 61.300 -0.204 0.000 1.253 170 I CB 1.106 38.909 38.000 -0.327 0.000 1.396 170 I HN 0.345 nan 8.210 nan 0.000 0.476 171 G N 3.783 112.614 108.800 0.052 0.000 2.175 171 G HA2 -0.355 3.609 3.960 0.006 0.000 0.265 171 G HA3 -0.355 3.609 3.960 0.006 0.000 0.265 171 G C 0.855 175.803 174.900 0.080 0.000 0.979 171 G CA 0.925 46.081 45.100 0.094 0.000 0.663 171 G HN 0.670 nan 8.290 nan 0.000 0.533 172 T N -3.721 110.869 114.554 0.060 0.000 3.023 172 T HA 0.443 4.796 4.350 0.006 0.000 0.249 172 T C 2.526 177.268 174.700 0.069 0.000 1.050 172 T CA 1.710 63.853 62.100 0.071 0.000 1.088 172 T CB 0.410 69.327 68.868 0.082 0.000 0.946 172 T HN 2.094 nan 8.240 nan 0.000 0.480 173 G N 1.772 110.611 108.800 0.064 0.000 2.225 173 G HA2 -0.295 3.668 3.960 0.006 0.000 0.254 173 G HA3 -0.295 3.668 3.960 0.006 0.000 0.254 173 G C 0.211 175.166 174.900 0.092 0.000 0.988 173 G CA 0.275 45.415 45.100 0.066 0.000 0.625 173 G HN 0.751 nan 8.290 nan 0.000 0.527 174 K N 1.887 122.361 120.400 0.125 0.000 2.155 174 K HA 0.402 4.725 4.320 0.006 0.000 0.240 174 K C 0.356 177.140 176.600 0.306 0.000 1.193 174 K CA 0.448 56.856 56.287 0.201 0.000 1.104 174 K CB -0.284 32.356 32.500 0.233 0.000 1.558 174 K HN 0.185 nan 8.250 nan 0.000 0.313 175 T N 1.577 116.276 114.554 0.241 0.000 2.817 175 T HA 0.363 4.716 4.350 0.006 0.000 0.293 175 T C 0.079 174.999 174.700 0.366 0.000 0.964 175 T CA -0.634 61.636 62.100 0.283 0.000 1.085 175 T CB 0.703 69.694 68.868 0.205 0.000 0.921 175 T HN 0.557 nan 8.240 nan 0.000 0.502 176 A N 4.533 127.640 122.820 0.478 0.000 2.586 176 A HA 0.385 4.709 4.320 0.006 0.000 0.231 176 A C 1.111 178.779 177.584 0.141 0.000 1.055 176 A CA 0.297 52.629 52.037 0.491 0.000 0.756 176 A CB -0.508 18.795 19.000 0.504 0.000 0.988 176 A HN 1.134 nan 8.150 nan 0.000 0.509 177 T N 0.957 115.580 114.554 0.116 0.000 2.932 177 T HA 0.278 4.631 4.350 0.006 0.000 0.312 177 T C -1.728 172.943 174.700 -0.048 0.000 1.071 177 T CA -0.758 61.352 62.100 0.017 0.000 1.128 177 T CB 0.412 69.292 68.868 0.020 0.000 0.984 177 T HN 0.406 nan 8.240 nan 0.000 0.549 178 P HA -0.215 nan 4.420 nan 0.000 0.217 178 P C 1.706 178.958 177.300 -0.080 0.000 1.151 178 P CA 1.337 64.362 63.100 -0.125 0.000 0.849 178 P CB 0.057 31.706 31.700 -0.085 0.000 0.787 179 E N 0.091 120.271 120.200 -0.034 0.000 2.047 179 E HA -0.210 4.144 4.350 0.006 0.000 0.191 179 E C 2.031 178.641 176.600 0.016 0.000 0.987 179 E CA 1.226 57.620 56.400 -0.011 0.000 0.799 179 E CB -1.163 28.536 29.700 -0.002 0.000 0.752 179 E HN 0.379 nan 8.360 nan 0.000 0.449 180 Q N 0.842 120.671 119.800 0.047 0.000 2.061 180 Q HA -0.100 4.243 4.340 0.006 0.000 0.204 180 Q C 2.308 178.399 176.000 0.152 0.000 0.984 180 Q CA 1.975 57.846 55.803 0.113 0.000 0.846 180 Q CB -0.290 28.556 28.738 0.181 0.000 0.902 180 Q HN 0.414 nan 8.270 nan 0.000 0.421 181 A N 0.669 123.563 122.820 0.124 0.000 1.877 181 A HA -0.283 4.040 4.320 0.006 0.000 0.216 181 A C 2.036 179.668 177.584 0.079 0.000 1.186 181 A CA 1.735 53.874 52.037 0.171 0.000 0.620 181 A CB -0.679 18.249 19.000 -0.119 0.000 0.822 181 A HN 0.330 nan 8.150 nan 0.000 0.443 182 Q N 0.265 120.035 119.800 -0.050 0.000 2.077 182 Q HA -0.155 4.188 4.340 0.006 0.000 0.206 182 Q C 1.801 177.828 176.000 0.045 0.000 0.989 182 Q CA 2.127 57.905 55.803 -0.042 0.000 0.853 182 Q CB -0.655 28.055 28.738 -0.048 0.000 0.907 182 Q HN 0.644 nan 8.270 nan 0.000 0.418 183 L N -0.732 120.514 121.223 0.039 0.000 2.046 183 L HA -0.176 4.168 4.340 0.006 0.000 0.208 183 L C 2.367 179.248 176.870 0.018 0.000 1.077 183 L CA 1.147 56.005 54.840 0.032 0.000 0.747 183 L CB -0.606 41.469 42.059 0.028 0.000 0.896 183 L HN 0.144 nan 8.230 nan 0.000 0.432 184 V N -0.887 119.022 119.914 -0.008 0.000 2.295 184 V HA -0.311 3.813 4.120 0.006 0.000 0.246 184 V C 2.377 178.420 176.094 -0.085 0.000 1.049 184 V CA 1.881 64.085 62.300 -0.160 0.000 1.024 184 V CB -0.850 30.610 31.823 -0.605 0.000 0.648 184 V HN 0.408 nan 8.190 nan 0.000 0.447 185 H N 0.292 119.303 119.070 -0.099 0.000 2.352 185 H HA -0.171 4.389 4.556 0.006 0.000 0.299 185 H C 2.293 177.626 175.328 0.007 0.000 1.097 185 H CA 2.094 58.139 56.048 -0.004 0.000 1.311 185 H CB -0.214 29.572 29.762 0.041 0.000 1.377 185 H HN 0.376 nan 8.280 nan 0.000 0.504 186 K N 0.430 120.903 120.400 0.122 0.000 2.057 186 K HA -0.170 4.153 4.320 0.006 0.000 0.207 186 K C 1.766 178.382 176.600 0.026 0.000 1.049 186 K CA 1.505 57.829 56.287 0.062 0.000 0.931 186 K CB 0.215 32.740 32.500 0.043 0.000 0.714 186 K HN 0.175 nan 8.250 nan 0.000 0.440 187 E N 0.810 121.013 120.200 0.004 0.000 2.106 187 E HA -0.158 4.196 4.350 0.006 0.000 0.192 187 E C 2.055 178.637 176.600 -0.030 0.000 0.984 187 E CA 1.064 57.452 56.400 -0.020 0.000 0.806 187 E CB -0.203 29.477 29.700 -0.035 0.000 0.750 187 E HN 0.444 nan 8.360 nan 0.000 0.458 188 I N 0.677 121.231 120.570 -0.026 0.000 2.179 188 I HA -0.273 3.901 4.170 0.006 0.000 0.242 188 I C 2.738 178.854 176.117 -0.003 0.000 1.088 188 I CA 1.221 62.510 61.300 -0.018 0.000 1.357 188 I CB -0.271 37.755 38.000 0.043 0.000 1.051 188 I HN 0.014 nan 8.210 nan 0.000 0.409 189 R N 1.443 121.957 120.500 0.022 0.000 2.120 189 R HA -0.208 4.135 4.340 0.006 0.000 0.234 189 R C 2.318 178.618 176.300 0.001 0.000 1.123 189 R CA 1.512 57.629 56.100 0.028 0.000 0.975 189 R CB -0.121 30.207 30.300 0.047 0.000 0.866 189 R HN 0.250 nan 8.270 nan 0.000 0.446 190 K N 0.541 120.935 120.400 -0.010 0.000 2.025 190 K HA -0.109 4.215 4.320 0.006 0.000 0.207 190 K C 2.002 178.580 176.600 -0.037 0.000 1.049 190 K CA 1.524 57.798 56.287 -0.022 0.000 0.933 190 K CB -0.105 32.382 32.500 -0.021 0.000 0.714 190 K HN 0.187 nan 8.250 nan 0.000 0.438 191 I N 1.082 121.622 120.570 -0.051 0.000 2.151 191 I HA -0.321 3.852 4.170 0.006 0.000 0.243 191 I C 2.210 178.286 176.117 -0.068 0.000 1.080 191 I CA 1.179 62.433 61.300 -0.077 0.000 1.339 191 I CB -0.246 37.682 38.000 -0.121 0.000 1.039 191 I HN -0.004 nan 8.210 nan 0.000 0.409 192 V N 0.770 120.659 119.914 -0.042 0.000 2.407 192 V HA -0.304 3.819 4.120 0.006 0.000 0.248 192 V C 2.498 178.572 176.094 -0.033 0.000 1.055 192 V CA 1.983 64.281 62.300 -0.003 0.000 1.049 192 V CB -0.799 31.061 31.823 0.061 0.000 0.662 192 V HN 0.438 nan 8.190 nan 0.000 0.455 193 K N 0.178 120.552 120.400 -0.044 0.000 2.026 193 K HA -0.241 4.083 4.320 0.006 0.000 0.208 193 K C 1.816 178.384 176.600 -0.054 0.000 1.048 193 K CA 2.070 58.322 56.287 -0.059 0.000 0.929 193 K CB -0.252 32.221 32.500 -0.045 0.000 0.713 193 K HN 0.407 nan 8.250 nan 0.000 0.439 194 D N -0.285 120.087 120.400 -0.046 0.000 2.219 194 D HA -0.100 4.543 4.640 0.006 0.000 0.205 194 D C 1.788 178.063 176.300 -0.042 0.000 0.970 194 D CA 1.707 55.681 54.000 -0.043 0.000 0.851 194 D CB 0.051 40.825 40.800 -0.043 0.000 0.943 194 D HN 0.524 nan 8.370 nan 0.000 0.488 195 T N -3.431 111.098 114.554 -0.042 0.000 3.034 195 T HA 0.047 4.401 4.350 0.006 0.000 0.248 195 T C 1.942 176.637 174.700 -0.009 0.000 1.040 195 T CA 0.160 62.240 62.100 -0.033 0.000 1.107 195 T CB -0.167 68.671 68.868 -0.049 0.000 0.932 195 T HN 0.115 nan 8.240 nan 0.000 0.474 196 C N 0.865 120.157 119.300 -0.014 0.000 3.545 196 C HA 0.756 5.220 4.460 0.006 0.000 0.368 196 C C 1.345 176.260 174.990 -0.127 0.000 1.400 196 C CA -0.246 58.768 59.018 -0.008 0.000 1.848 196 C CB -0.233 27.578 27.740 0.119 0.000 2.576 196 C HN 1.042 nan 8.230 nan 0.000 0.683 197 G N 0.755 109.480 108.800 -0.125 0.000 2.459 197 G HA2 -0.041 3.922 3.960 0.006 0.000 0.685 197 G HA3 -0.041 3.922 3.960 0.006 0.000 0.685 197 G C -0.048 174.759 174.900 -0.154 0.000 1.303 197 G CA 0.109 45.128 45.100 -0.135 0.000 0.907 197 G HN 0.171 nan 8.290 nan 0.000 0.632 198 E N -0.209 119.923 120.200 -0.114 0.000 2.076 198 E HA -0.002 4.351 4.350 0.006 0.000 0.190 198 E C 2.330 178.862 176.600 -0.113 0.000 0.979 198 E CA 1.125 57.468 56.400 -0.095 0.000 0.807 198 E CB -0.086 29.577 29.700 -0.062 0.000 0.761 198 E HN 0.515 nan 8.360 nan 0.000 0.454 199 K N 0.069 120.394 120.400 -0.125 0.000 2.148 199 K HA -0.174 4.150 4.320 0.006 0.000 0.204 199 K C 2.224 178.711 176.600 -0.188 0.000 1.050 199 K CA 1.289 57.504 56.287 -0.120 0.000 0.942 199 K CB 0.016 32.457 32.500 -0.098 0.000 0.724 199 K HN 0.052 nan 8.250 nan 0.000 0.446 200 Q N 0.172 119.762 119.800 -0.351 0.000 2.123 200 Q HA -0.035 4.309 4.340 0.006 0.000 0.199 200 Q C 1.996 177.717 176.000 -0.464 0.000 0.966 200 Q CA 1.521 56.893 55.803 -0.719 0.000 0.845 200 Q CB -0.170 27.713 28.738 -1.426 0.000 0.907 200 Q HN 0.317 nan 8.270 nan 0.000 0.439 201 A N 0.857 123.516 122.820 -0.268 0.000 1.969 201 A HA -0.156 4.168 4.320 0.006 0.000 0.218 201 A C 1.654 179.225 177.584 -0.022 0.000 1.169 201 A CA 1.410 53.395 52.037 -0.088 0.000 0.635 201 A CB -0.355 18.605 19.000 -0.066 0.000 0.810 201 A HN 0.275 nan 8.150 nan 0.000 0.445 202 N N -0.589 118.086 118.700 -0.042 0.000 2.396 202 N HA -0.108 4.635 4.740 0.006 0.000 0.180 202 N C 1.754 177.278 175.510 0.023 0.000 1.028 202 N CA 1.167 54.215 53.050 -0.003 0.000 0.893 202 N CB -0.254 38.224 38.487 -0.016 0.000 0.967 202 N HN 0.757 nan 8.380 nan 0.000 0.440 203 Q N 0.274 120.084 119.800 0.017 0.000 2.163 203 Q HA 0.109 4.452 4.340 0.006 0.000 0.198 203 Q C 0.641 176.720 176.000 0.132 0.000 0.954 203 Q CA 0.116 55.959 55.803 0.067 0.000 0.851 203 Q CB 0.345 29.120 28.738 0.061 0.000 0.928 203 Q HN 0.275 nan 8.270 nan 0.000 0.459 204 I N 2.158 122.832 120.570 0.173 0.000 2.588 204 I HA 0.023 4.197 4.170 0.006 0.000 0.283 204 I C -0.448 175.755 176.117 0.143 0.000 1.119 204 I CA -0.249 61.182 61.300 0.219 0.000 1.419 204 I CB 0.508 38.710 38.000 0.336 0.000 1.394 204 I HN 0.074 nan 8.210 nan 0.000 0.562 205 R N 7.285 127.845 120.500 0.101 0.000 2.389 205 R HA 0.485 4.828 4.340 0.006 0.000 0.295 205 R C -0.954 175.374 176.300 0.046 0.000 1.075 205 R CA 0.149 56.288 56.100 0.066 0.000 1.005 205 R CB 0.460 30.756 30.300 -0.007 0.000 0.987 205 R HN 0.513 nan 8.270 nan 0.000 0.452 206 I N 5.209 125.831 120.570 0.087 0.000 2.411 206 I HA 0.274 4.447 4.170 0.006 0.000 0.284 206 I C -0.565 175.640 176.117 0.147 0.000 1.012 206 I CA -0.553 60.794 61.300 0.079 0.000 1.119 206 I CB 1.026 39.071 38.000 0.075 0.000 1.261 206 I HN 0.270 nan 8.210 nan 0.000 0.448 207 L N 5.370 126.641 121.223 0.079 0.000 2.343 207 L HA 0.437 4.780 4.340 0.006 0.000 0.275 207 L C -0.535 176.537 176.870 0.337 0.000 1.056 207 L CA -0.949 53.981 54.840 0.151 0.000 0.804 207 L CB 0.965 43.063 42.059 0.065 0.000 1.203 207 L HN 0.439 nan 8.230 nan 0.000 0.440 208 Y N 0.873 121.355 120.300 0.303 0.000 2.304 208 Y HA 0.573 5.127 4.550 0.006 0.000 0.328 208 Y C 0.280 176.278 175.900 0.164 0.000 1.123 208 Y CA -0.491 57.790 58.100 0.301 0.000 1.218 208 Y CB 1.474 40.089 38.460 0.258 0.000 1.207 208 Y HN 0.538 nan 8.280 nan 0.000 0.495 209 G N 2.114 110.397 108.800 -0.862 0.000 2.590 209 G HA2 0.540 4.504 3.960 0.006 0.000 0.310 209 G HA3 0.540 4.504 3.960 0.006 0.000 0.310 209 G C -0.678 173.506 174.900 -1.192 0.000 1.347 209 G CA -0.561 44.075 45.100 -0.774 0.000 0.963 209 G HN 1.341 nan 8.290 nan 0.000 0.494 210 G N 0.062 108.418 108.800 -0.740 0.000 2.246 210 G HA2 0.404 4.367 3.960 0.006 0.000 0.196 210 G HA3 0.404 4.367 3.960 0.006 0.000 0.196 210 G C 0.181 175.002 174.900 -0.132 0.000 2.264 210 G CA 0.290 45.082 45.100 -0.513 0.000 1.089 210 G HN 1.877 nan 8.290 nan 0.000 0.599 211 S N -1.109 114.550 115.700 -0.068 0.000 3.524 211 S HA -0.200 4.274 4.470 0.006 0.000 0.377 211 S C 0.898 175.526 174.600 0.047 0.000 0.949 211 S CA 0.696 58.905 58.200 0.015 0.000 1.264 211 S CB -1.027 62.194 63.200 0.034 0.000 0.918 211 S HN 1.692 nan 8.310 nan 0.000 0.517 212 V N 3.406 123.332 119.914 0.020 0.000 2.614 212 V HA 0.446 4.570 4.120 0.006 0.000 0.291 212 V C 0.562 176.609 176.094 -0.079 0.000 1.049 212 V CA 0.319 62.578 62.300 -0.069 0.000 1.038 212 V CB 1.241 32.928 31.823 -0.227 0.000 0.980 212 V HN 0.890 nan 8.190 nan 0.000 0.481 213 N N 1.433 120.067 118.700 -0.109 0.000 3.102 213 N HA 0.317 5.061 4.740 0.006 0.000 0.299 213 N C 0.729 176.178 175.510 -0.101 0.000 1.482 213 N CA -0.198 52.815 53.050 -0.063 0.000 0.785 213 N CB 0.776 39.254 38.487 -0.015 0.000 1.680 213 N HN 0.428 nan 8.380 nan 0.000 0.594 214 T N -3.759 110.764 114.554 -0.052 0.000 2.962 214 T HA -0.112 4.241 4.350 0.006 0.000 0.270 214 T C 1.129 175.797 174.700 -0.052 0.000 1.088 214 T CA 1.403 63.469 62.100 -0.056 0.000 1.127 214 T CB -0.304 68.550 68.868 -0.022 0.000 0.883 214 T HN 0.645 nan 8.240 nan 0.000 0.493 215 E N 2.196 122.372 120.200 -0.041 0.000 2.051 215 E HA -0.140 4.214 4.350 0.006 0.000 0.189 215 E C 1.965 178.540 176.600 -0.042 0.000 0.979 215 E CA 1.245 57.627 56.400 -0.031 0.000 0.803 215 E CB -0.043 29.648 29.700 -0.016 0.000 0.761 215 E HN 0.709 nan 8.360 nan 0.000 0.451 216 N N 0.394 119.057 118.700 -0.062 0.000 2.373 216 N HA -0.089 4.655 4.740 0.006 0.000 0.181 216 N C 1.994 177.442 175.510 -0.104 0.000 1.082 216 N CA 0.903 53.912 53.050 -0.068 0.000 0.885 216 N CB -0.859 37.594 38.487 -0.055 0.000 0.977 216 N HN 0.339 nan 8.380 nan 0.000 0.462 217 C N -0.169 119.025 119.300 -0.176 0.000 2.413 217 C HA -0.068 4.396 4.460 0.006 0.000 0.276 217 C C 2.859 177.878 174.990 0.048 0.000 1.236 217 C CA 0.950 59.802 59.018 -0.277 0.000 1.735 217 C CB -1.505 25.981 27.740 -0.423 0.000 2.031 217 C HN 0.587 nan 8.230 nan 0.000 0.474 218 S N 1.704 117.419 115.700 0.025 0.000 2.383 218 S HA -0.126 4.348 4.470 0.006 0.000 0.227 218 S C 1.779 176.407 174.600 0.047 0.000 1.026 218 S CA 1.759 59.994 58.200 0.058 0.000 0.981 218 S CB -0.939 62.279 63.200 0.029 0.000 0.818 218 S HN 0.703 nan 8.310 nan 0.000 0.472 219 S N 1.893 117.603 115.700 0.016 0.000 2.402 219 S HA 0.170 4.644 4.470 0.006 0.000 0.229 219 S C 1.730 176.325 174.600 -0.008 0.000 1.021 219 S CA 1.084 59.283 58.200 -0.002 0.000 0.974 219 S CB -0.456 62.732 63.200 -0.020 0.000 0.800 219 S HN 0.430 nan 8.310 nan 0.000 0.484 220 L N 0.307 121.543 121.223 0.022 0.000 2.049 220 L HA 0.068 4.412 4.340 0.006 0.000 0.203 220 L C 2.259 179.142 176.870 0.023 0.000 1.074 220 L CA 0.693 55.546 54.840 0.022 0.000 0.749 220 L CB -0.403 41.730 42.059 0.123 0.000 0.907 220 L HN 0.227 nan 8.230 nan 0.000 0.439 221 I N -0.243 120.394 120.570 0.111 0.000 2.423 221 I HA -0.275 3.899 4.170 0.006 0.000 0.254 221 I C 2.352 178.407 176.117 -0.103 0.000 1.151 221 I CA 1.458 62.659 61.300 -0.164 0.000 1.421 221 I CB -0.288 37.597 38.000 -0.191 0.000 1.079 221 I HN 0.292 nan 8.210 nan 0.000 0.431 222 Q N 0.358 120.155 119.800 -0.006 0.000 2.436 222 Q HA -0.023 4.320 4.340 0.006 0.000 0.209 222 Q C 0.507 176.513 176.000 0.010 0.000 0.965 222 Q CA 0.410 56.229 55.803 0.027 0.000 0.910 222 Q CB -0.336 28.420 28.738 0.031 0.000 0.980 222 Q HN 0.560 nan 8.270 nan 0.000 0.491 223 Q N 0.578 120.358 119.800 -0.033 0.000 2.364 223 Q HA -0.020 4.324 4.340 0.006 0.000 0.267 223 Q C 0.847 176.837 176.000 -0.016 0.000 0.999 223 Q CA 0.191 55.968 55.803 -0.043 0.000 0.886 223 Q CB 0.741 29.418 28.738 -0.102 0.000 1.243 223 Q HN 0.288 nan 8.270 nan 0.000 0.415 224 E N 1.748 121.952 120.200 0.008 0.000 2.118 224 E HA -0.207 4.147 4.350 0.006 0.000 0.195 224 E C -0.090 176.545 176.600 0.058 0.000 0.992 224 E CA 1.495 57.919 56.400 0.039 0.000 0.804 224 E CB 0.360 30.079 29.700 0.031 0.000 0.741 224 E HN 0.594 nan 8.360 nan 0.000 0.458 225 D N -0.905 119.521 120.400 0.044 0.000 2.398 225 D HA 0.180 4.823 4.640 0.006 0.000 0.210 225 D C -0.438 175.939 176.300 0.128 0.000 1.094 225 D CA -0.017 54.043 54.000 0.100 0.000 0.839 225 D CB 0.639 41.516 40.800 0.129 0.000 0.963 225 D HN 0.095 nan 8.370 nan 0.000 0.506 226 I N 1.369 121.916 120.570 -0.038 0.000 2.304 226 I HA 0.150 4.323 4.170 0.006 0.000 0.291 226 I C 0.128 176.141 176.117 -0.172 0.000 1.018 226 I CA -0.230 60.986 61.300 -0.141 0.000 1.260 226 I CB 1.393 39.177 38.000 -0.360 0.000 1.390 226 I HN -0.144 nan 8.210 nan 0.000 0.475 227 D N 5.389 125.720 120.400 -0.114 0.000 2.402 227 D HA 0.330 4.974 4.640 0.006 0.000 0.216 227 D C 0.720 176.772 176.300 -0.412 0.000 1.128 227 D CA 0.292 54.206 54.000 -0.143 0.000 0.833 227 D CB 1.295 42.178 40.800 0.139 0.000 0.971 227 D HN 0.824 nan 8.370 nan 0.000 0.503 228 G N 0.087 108.493 108.800 -0.657 0.000 2.339 228 G HA2 0.241 4.204 3.960 0.006 0.000 0.275 228 G HA3 0.241 4.204 3.960 0.006 0.000 0.275 228 G C -1.756 172.662 174.900 -0.803 0.000 1.323 228 G CA -1.072 43.532 45.100 -0.827 0.000 0.927 228 G HN 0.045 nan 8.290 nan 0.000 0.486 229 F N -1.031 118.989 119.950 0.117 0.000 2.613 229 F HA 0.702 5.233 4.527 0.005 0.000 0.310 229 F C -0.394 175.499 175.800 0.156 0.000 1.085 229 F CA -0.962 57.115 58.000 0.129 0.000 0.945 229 F CB 2.239 41.310 39.000 0.117 0.000 1.298 229 F HN 0.477 nan 8.300 nan 0.000 0.455 230 L N 3.326 124.714 121.223 0.275 0.000 2.262 230 L HA 0.695 5.038 4.340 0.006 0.000 0.288 230 L C -0.991 175.985 176.870 0.177 0.000 1.035 230 L CA -0.480 54.481 54.840 0.202 0.000 0.820 230 L CB 0.962 43.066 42.059 0.074 0.000 1.204 230 L HN 0.431 nan 8.230 nan 0.000 0.424 231 V N 6.031 126.081 119.914 0.227 0.000 2.398 231 V HA 0.637 4.760 4.120 0.006 0.000 0.286 231 V C 0.852 177.026 176.094 0.134 0.000 1.026 231 V CA 0.026 62.443 62.300 0.194 0.000 0.868 231 V CB 0.691 32.725 31.823 0.352 0.000 0.982 231 V HN 0.883 nan 8.190 nan 0.000 0.443 232 G N 2.728 111.594 108.800 0.109 0.000 3.142 232 G HA2 0.014 3.977 3.960 0.006 0.000 0.178 232 G HA3 0.014 3.977 3.960 0.006 0.000 0.178 232 G C 0.953 175.917 174.900 0.107 0.000 1.941 232 G CA 0.094 45.261 45.100 0.111 0.000 0.902 232 G HN 0.580 nan 8.290 nan 0.000 0.517 233 N N 1.237 119.991 118.700 0.089 0.000 2.205 233 N HA -0.101 4.642 4.740 0.006 0.000 0.186 233 N C 2.213 177.767 175.510 0.074 0.000 1.015 233 N CA 1.196 54.289 53.050 0.071 0.000 0.862 233 N CB -0.465 38.057 38.487 0.058 0.000 0.986 233 N HN 0.343 nan 8.380 nan 0.000 0.429 234 A N 0.605 123.482 122.820 0.095 0.000 2.070 234 A HA -0.104 4.220 4.320 0.006 0.000 0.220 234 A C 2.216 179.917 177.584 0.194 0.000 1.159 234 A CA 1.631 53.748 52.037 0.134 0.000 0.656 234 A CB -0.550 18.531 19.000 0.134 0.000 0.800 234 A HN 0.429 nan 8.150 nan 0.000 0.453 235 S N -0.687 115.070 115.700 0.095 0.000 2.607 235 S HA 0.146 4.619 4.470 0.006 0.000 0.224 235 S C 1.292 175.953 174.600 0.102 0.000 0.969 235 S CA 0.534 58.610 58.200 -0.207 0.000 0.927 235 S CB -0.455 62.456 63.200 -0.483 0.000 0.772 235 S HN 0.452 nan 8.310 nan 0.000 0.533 236 L N 0.006 121.260 121.223 0.051 0.000 2.591 236 L HA 0.327 4.670 4.340 0.006 0.000 0.228 236 L C 0.564 177.396 176.870 -0.063 0.000 1.133 236 L CA 0.206 54.965 54.840 -0.134 0.000 0.880 236 L CB -0.099 41.865 42.059 -0.159 0.000 1.033 236 L HN 0.156 nan 8.230 nan 0.000 0.450 237 K N -0.320 120.144 120.400 0.107 0.000 2.221 237 K HA 0.254 4.578 4.320 0.006 0.000 0.243 237 K C 0.469 177.249 176.600 0.301 0.000 0.968 237 K CA -0.632 55.735 56.287 0.133 0.000 0.846 237 K CB 1.713 34.285 32.500 0.121 0.000 1.141 237 K HN -0.106 nan 8.250 nan 0.000 0.434 238 E N 0.391 120.728 120.200 0.228 0.000 2.153 238 E HA -0.164 4.189 4.350 0.006 0.000 0.194 238 E C 1.465 178.233 176.600 0.280 0.000 0.988 238 E CA 1.484 58.066 56.400 0.303 0.000 0.811 238 E CB 0.015 29.815 29.700 0.167 0.000 0.746 238 E HN 0.613 nan 8.360 nan 0.000 0.466 239 S N 0.740 116.558 115.700 0.197 0.000 2.537 239 S HA -0.155 4.319 4.470 0.006 0.000 0.240 239 S C 1.679 176.361 174.600 0.136 0.000 0.981 239 S CA 0.238 58.517 58.200 0.132 0.000 0.948 239 S CB -0.503 62.752 63.200 0.092 0.000 0.759 239 S HN 0.283 nan 8.310 nan 0.000 0.531 240 F N 3.708 123.691 119.950 0.055 0.000 2.236 240 F HA -0.163 4.368 4.527 0.006 0.000 0.302 240 F C 2.151 177.861 175.800 -0.149 0.000 1.073 240 F CA 1.314 59.289 58.000 -0.041 0.000 1.336 240 F CB -0.580 38.403 39.000 -0.029 0.000 1.040 240 F HN 0.208 nan 8.300 nan 0.000 0.507 241 V N -2.252 117.562 119.914 -0.167 0.000 2.469 241 V HA -0.247 3.876 4.120 0.006 0.000 0.251 241 V C 1.903 177.866 176.094 -0.217 0.000 1.064 241 V CA 2.244 64.405 62.300 -0.232 0.000 1.066 241 V CB -0.921 30.887 31.823 -0.025 0.000 0.667 241 V HN 0.200 nan 8.190 nan 0.000 0.461 242 D N 0.526 120.842 120.400 -0.141 0.000 2.224 242 D HA 0.057 4.701 4.640 0.006 0.000 0.205 242 D C 2.119 178.325 176.300 -0.157 0.000 0.965 242 D CA 1.411 55.346 54.000 -0.108 0.000 0.852 242 D CB -0.066 40.705 40.800 -0.048 0.000 0.947 242 D HN 0.522 nan 8.370 nan 0.000 0.494 243 I N 0.735 121.155 120.570 -0.250 0.000 2.252 243 I HA -0.213 3.960 4.170 0.006 0.000 0.245 243 I C 2.327 178.265 176.117 -0.299 0.000 1.102 243 I CA 0.734 61.862 61.300 -0.286 0.000 1.385 243 I CB -0.163 37.630 38.000 -0.345 0.000 1.064 243 I HN -0.066 nan 8.210 nan 0.000 0.414 244 I N 0.809 121.063 120.570 -0.526 0.000 2.208 244 I HA -0.312 3.862 4.170 0.006 0.000 0.245 244 I C 2.456 178.431 176.117 -0.237 0.000 1.097 244 I CA 1.558 62.590 61.300 -0.447 0.000 1.363 244 I CB -0.466 37.175 38.000 -0.598 0.000 1.051 244 I HN 0.156 nan 8.210 nan 0.000 0.413 245 K N 0.706 120.998 120.400 -0.179 0.000 2.152 245 K HA -0.173 4.150 4.320 0.006 0.000 0.206 245 K C 2.250 178.832 176.600 -0.030 0.000 1.048 245 K CA 1.765 58.002 56.287 -0.083 0.000 0.933 245 K CB -0.240 32.225 32.500 -0.058 0.000 0.721 245 K HN 0.436 nan 8.250 nan 0.000 0.447 246 S N 0.306 115.995 115.700 -0.019 0.000 2.447 246 S HA -0.064 4.409 4.470 0.006 0.000 0.233 246 S C 1.825 176.475 174.600 0.082 0.000 1.006 246 S CA 0.929 59.156 58.200 0.044 0.000 0.957 246 S CB 0.054 63.299 63.200 0.074 0.000 0.773 246 S HN 0.266 nan 8.310 nan 0.000 0.507 247 A N 0.257 123.115 122.820 0.063 0.000 2.348 247 A HA 0.569 4.893 4.320 0.006 0.000 0.224 247 A C 0.867 178.557 177.584 0.176 0.000 1.227 247 A CA -0.462 51.661 52.037 0.143 0.000 0.885 247 A CB -0.240 18.777 19.000 0.029 0.000 0.933 247 A HN 0.542 nan 8.150 nan 0.000 0.506 248 M N 0.000 119.641 119.600 0.068 0.000 2.572 248 M HA 0.000 4.484 4.480 0.006 0.000 0.227 248 M CA 0.000 55.326 55.300 0.044 0.000 0.988 248 M CB 0.000 32.609 32.600 0.016 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411