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 2gre_1_K DATA FIRST_RESID 3 DATA SEQUENCE HHTKETXELI KELVSIPSPS GNTAKIINFI ENYVSEWNVE TKRNNKGALI DATA SEQUENCE LTVKGKNDAQ HRLLTAHVDT LGAXVKEIKP DGRLSLSXIG GFRWNSVEGE DATA SEQUENCE YCEIETSSGK TYTGTILXXX XXXXXXXXXX XXXXXXXNIE VRIDERVFSA DATA SEQUENCE DEVRELGIEV GDFVSFDPRV QITESGYIKS RHLDDKVSVA ILLKLIKRLQ DATA SEQUENCE DENVTLPYTT HFLISNNEXX XXXXXXNIPE ETVEYLAVDX GAXXXXXXXD DATA SEQUENCE EYTVSICAKD SSGPYHYALR KHLVELAKTN HIEYKVDIYP YYXXXXXXXX DATA SEQUENCE RAGFDVKHAL IGAGIDSSHA FERTHESSIA HTEALVYAYV XSNLIE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.351 175.328 0.039 0.000 0.993 3 H CA 0.000 56.059 56.048 0.018 0.000 1.023 3 H CB 0.000 29.776 29.762 0.023 0.000 1.292 4 H N 1.532 120.221 119.070 -0.635 0.000 2.357 4 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 4 H C 1.087 176.269 175.328 -0.243 0.000 1.082 4 H CA 2.291 58.072 56.048 -0.445 0.000 1.342 4 H CB 0.366 29.772 29.762 -0.592 0.000 1.389 4 H HN 0.493 nan 8.280 nan 0.000 0.511 5 T N 0.921 115.374 114.554 -0.168 0.000 2.668 5 T HA -0.157 4.193 4.350 -0.000 0.000 0.262 5 T C 1.972 176.608 174.700 -0.106 0.000 1.045 5 T CA 1.635 63.674 62.100 -0.103 0.000 1.152 5 T CB -0.217 68.638 68.868 -0.022 0.000 0.864 5 T HN 0.270 nan 8.240 nan 0.000 0.419 6 K N 1.468 121.836 120.400 -0.054 0.000 2.108 6 K HA -0.303 4.017 4.320 -0.000 0.000 0.219 6 K C 2.011 178.570 176.600 -0.068 0.000 1.054 6 K CA 2.275 58.536 56.287 -0.044 0.000 0.945 6 K CB -0.321 32.178 32.500 -0.001 0.000 0.728 6 K HN 0.436 nan 8.250 nan 0.000 0.462 7 E N -0.315 119.822 120.200 -0.106 0.000 2.107 7 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 7 E C 0.467 176.990 176.600 -0.128 0.000 0.982 7 E CA 0.993 57.331 56.400 -0.104 0.000 0.809 7 E CB 0.034 29.668 29.700 -0.111 0.000 0.756 7 E HN 0.379 nan 8.360 nan 0.000 0.459 11 L N 2.087 123.305 121.223 -0.010 0.000 2.046 11 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 11 L C 2.181 179.002 176.870 -0.081 0.000 1.077 11 L CA 1.563 56.387 54.840 -0.027 0.000 0.747 11 L CB -0.484 41.560 42.059 -0.025 0.000 0.896 11 L HN 0.179 nan 8.230 nan 0.000 0.432 12 I N -0.270 120.254 120.570 -0.076 0.000 2.194 12 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 12 I C 2.583 178.640 176.117 -0.099 0.000 1.093 12 I CA 1.841 63.088 61.300 -0.088 0.000 1.355 12 I CB -0.476 37.484 38.000 -0.068 0.000 1.046 12 I HN 0.321 nan 8.210 nan 0.000 0.413 13 K N 0.886 121.240 120.400 -0.077 0.000 2.155 13 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 13 K C 1.881 178.416 176.600 -0.109 0.000 1.052 13 K CA 1.200 57.443 56.287 -0.074 0.000 0.948 13 K CB 0.101 32.576 32.500 -0.042 0.000 0.728 13 K HN 0.383 nan 8.250 nan 0.000 0.448 14 E N 0.711 120.836 120.200 -0.124 0.000 2.015 14 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 14 E C 2.111 178.497 176.600 -0.356 0.000 0.991 14 E CA 1.267 57.543 56.400 -0.207 0.000 0.802 14 E CB -0.115 29.503 29.700 -0.137 0.000 0.759 14 E HN 0.233 nan 8.360 nan 0.000 0.447 15 L N 0.821 121.844 121.223 -0.333 0.000 1.989 15 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 15 L C 2.573 179.273 176.870 -0.282 0.000 1.071 15 L CA 0.875 55.505 54.840 -0.349 0.000 0.749 15 L CB -0.716 41.198 42.059 -0.242 0.000 0.890 15 L HN 0.046 nan 8.230 nan 0.000 0.431 16 V N -0.657 119.126 119.914 -0.220 0.000 2.546 16 V HA -0.265 3.855 4.120 -0.000 0.000 0.254 16 V C 2.327 178.303 176.094 -0.197 0.000 1.076 16 V CA 1.925 64.099 62.300 -0.211 0.000 1.087 16 V CB -0.429 31.302 31.823 -0.154 0.000 0.674 16 V HN 0.377 nan 8.190 nan 0.000 0.470 17 S N -0.864 114.725 115.700 -0.185 0.000 2.603 17 S HA 0.285 4.755 4.470 -0.000 0.000 0.220 17 S C 0.656 175.152 174.600 -0.174 0.000 0.967 17 S CA 0.294 58.405 58.200 -0.149 0.000 0.920 17 S CB -0.153 62.970 63.200 -0.128 0.000 0.773 17 S HN 0.442 nan 8.310 nan 0.000 0.529 18 I N 2.881 123.312 120.570 -0.232 0.000 2.390 18 I HA 0.300 4.470 4.170 -0.000 0.000 0.283 18 I C -2.748 173.260 176.117 -0.182 0.000 1.016 18 I CA -2.657 58.510 61.300 -0.222 0.000 1.151 18 I CB 1.599 39.403 38.000 -0.326 0.000 1.293 18 I HN -0.205 nan 8.210 nan 0.000 0.458 19 P HA -0.021 nan 4.420 nan 0.000 0.264 19 P C -0.283 176.939 177.300 -0.130 0.000 1.183 19 P CA 0.218 63.252 63.100 -0.111 0.000 0.763 19 P CB 0.459 32.117 31.700 -0.070 0.000 0.807 20 S N 2.009 117.633 115.700 -0.126 0.000 2.680 20 S HA 0.283 4.753 4.470 -0.000 0.000 0.153 20 S C -2.798 171.746 174.600 -0.093 0.000 1.224 20 S CA -1.273 56.849 58.200 -0.129 0.000 1.197 20 S CB 0.087 63.217 63.200 -0.117 0.000 1.634 20 S HN 0.187 nan 8.310 nan 0.000 0.422 21 P HA 0.214 nan 4.420 nan 0.000 0.269 21 P C -0.054 177.225 177.300 -0.035 0.000 1.215 21 P CA 0.138 63.229 63.100 -0.015 0.000 0.780 21 P CB 0.564 32.275 31.700 0.019 0.000 0.898 22 S N 0.775 116.504 115.700 0.048 0.000 2.563 22 S HA 0.306 4.776 4.470 -0.000 0.000 0.294 22 S C 1.557 176.213 174.600 0.093 0.000 1.279 22 S CA 1.118 59.350 58.200 0.054 0.000 1.069 22 S CB -0.589 62.658 63.200 0.078 0.000 0.828 22 S HN 0.933 nan 8.310 nan 0.000 0.497 23 G N 2.649 111.458 108.800 0.015 0.000 2.213 23 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 23 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 23 G C 0.040 174.762 174.900 -0.297 0.000 0.992 23 G CA 0.028 45.177 45.100 0.081 0.000 0.632 23 G HN 0.688 nan 8.290 nan 0.000 0.511 24 N N 0.566 118.916 118.700 -0.583 0.000 2.687 24 N HA 0.393 5.133 4.740 -0.000 0.000 0.275 24 N C 0.917 176.205 175.510 -0.371 0.000 1.789 24 N CA 0.684 53.288 53.050 -0.742 0.000 0.806 24 N CB 0.412 37.948 38.487 -1.586 0.000 1.256 24 N HN 0.343 nan 8.380 nan 0.000 0.500 25 T N -3.216 111.213 114.554 -0.208 0.000 3.134 25 T HA 0.340 4.690 4.350 -0.000 0.000 0.260 25 T C 1.513 176.162 174.700 -0.085 0.000 1.027 25 T CA 0.245 62.269 62.100 -0.127 0.000 0.913 25 T CB 0.458 69.282 68.868 -0.073 0.000 1.046 25 T HN 0.145 nan 8.240 nan 0.000 0.553 26 A N 2.227 124.994 122.820 -0.088 0.000 1.969 26 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 26 A C 2.447 180.012 177.584 -0.032 0.000 1.169 26 A CA 0.911 52.918 52.037 -0.049 0.000 0.635 26 A CB -0.441 18.532 19.000 -0.044 0.000 0.810 26 A HN 0.280 nan 8.150 nan 0.000 0.445 27 K N -0.365 120.008 120.400 -0.045 0.000 2.009 27 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 27 K C 1.830 178.439 176.600 0.015 0.000 1.049 27 K CA 1.800 58.075 56.287 -0.020 0.000 0.929 27 K CB -0.594 31.878 32.500 -0.047 0.000 0.714 27 K HN 0.531 nan 8.250 nan 0.000 0.440 28 I N 0.952 121.510 120.570 -0.020 0.000 2.439 28 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 28 I C 1.847 178.002 176.117 0.064 0.000 1.139 28 I CA 0.716 62.016 61.300 -0.001 0.000 1.438 28 I CB 0.044 37.998 38.000 -0.077 0.000 1.085 28 I HN 0.037 nan 8.210 nan 0.000 0.427 29 I N 1.004 121.587 120.570 0.022 0.000 2.179 29 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 29 I C 2.164 178.297 176.117 0.027 0.000 1.088 29 I CA 1.287 62.599 61.300 0.020 0.000 1.357 29 I CB -1.902 36.100 38.000 0.002 0.000 1.051 29 I HN 0.326 nan 8.210 nan 0.000 0.409 30 N N 0.914 119.631 118.700 0.028 0.000 2.094 30 N HA -0.254 4.486 4.740 -0.000 0.000 0.191 30 N C 1.897 177.426 175.510 0.031 0.000 1.023 30 N CA 1.312 54.374 53.050 0.020 0.000 0.857 30 N CB -0.744 37.756 38.487 0.021 0.000 1.013 30 N HN 0.313 nan 8.380 nan 0.000 0.426 31 F N 1.685 121.601 119.950 -0.058 0.000 2.126 31 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 31 F C 1.992 177.754 175.800 -0.064 0.000 1.096 31 F CA 1.090 59.056 58.000 -0.056 0.000 1.255 31 F CB -0.006 38.950 39.000 -0.074 0.000 0.997 31 F HN -0.092 nan 8.300 nan 0.000 0.479 32 I N 0.356 120.950 120.570 0.040 0.000 2.233 32 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 32 I C 2.285 178.308 176.117 -0.156 0.000 1.093 32 I CA 1.162 62.411 61.300 -0.084 0.000 1.380 32 I CB -1.637 36.343 38.000 -0.034 0.000 1.067 32 I HN 0.208 nan 8.210 nan 0.000 0.413 33 E N 1.243 121.377 120.200 -0.109 0.000 2.055 33 E HA -0.338 4.012 4.350 -0.000 0.000 0.209 33 E C 1.947 178.435 176.600 -0.186 0.000 1.036 33 E CA 2.518 58.845 56.400 -0.123 0.000 0.849 33 E CB -0.251 29.404 29.700 -0.075 0.000 0.767 33 E HN 0.540 nan 8.360 nan 0.000 0.461 34 N N -0.833 117.746 118.700 -0.202 0.000 2.166 34 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 34 N C 1.810 177.124 175.510 -0.327 0.000 1.019 34 N CA 1.336 54.244 53.050 -0.238 0.000 0.856 34 N CB -0.373 37.985 38.487 -0.214 0.000 0.993 34 N HN 0.259 nan 8.380 nan 0.000 0.426 35 Y N 0.222 120.172 120.300 -0.583 0.000 2.315 35 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 35 Y C 1.733 177.124 175.900 -0.847 0.000 1.154 35 Y CA 1.579 59.287 58.100 -0.653 0.000 1.229 35 Y CB 0.101 38.143 38.460 -0.696 0.000 0.980 35 Y HN 0.166 nan 8.280 nan 0.000 0.540 36 V N -2.396 117.072 119.914 -0.743 0.000 3.427 36 V HA 0.126 4.246 4.120 -0.000 0.000 0.305 36 V C 1.740 177.474 176.094 -0.600 0.000 1.412 36 V CA 0.624 62.215 62.300 -1.183 0.000 1.086 36 V CB -0.474 30.845 31.823 -0.839 0.000 0.964 36 V HN 0.371 nan 8.190 nan 0.000 0.439 37 S N 0.796 116.260 115.700 -0.393 0.000 2.402 37 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 37 S C 1.608 176.143 174.600 -0.109 0.000 1.030 37 S CA 1.901 59.982 58.200 -0.198 0.000 1.003 37 S CB -0.405 62.696 63.200 -0.164 0.000 0.813 37 S HN 0.591 nan 8.310 nan 0.000 0.477 38 E N -0.401 119.743 120.200 -0.093 0.000 2.472 38 E HA 0.237 4.587 4.350 -0.000 0.000 0.196 38 E C -0.333 176.399 176.600 0.220 0.000 1.033 38 E CA -0.349 56.083 56.400 0.054 0.000 0.886 38 E CB -0.061 29.675 29.700 0.061 0.000 0.944 38 E HN 0.584 nan 8.360 nan 0.000 0.492 39 W N 1.070 122.330 121.300 -0.067 0.000 2.150 39 W HA 0.207 4.867 4.660 -0.000 0.000 0.341 39 W C 1.673 178.170 176.519 -0.037 0.000 1.276 39 W CA -0.908 56.404 57.345 -0.056 0.000 1.238 39 W CB -0.295 29.132 29.460 -0.055 0.000 1.128 39 W HN 0.055 nan 8.180 nan 0.000 0.581 40 N N -0.124 118.682 118.700 0.177 0.000 2.322 40 N HA -0.155 4.585 4.740 -0.000 0.000 0.189 40 N C 0.119 175.689 175.510 0.100 0.000 1.012 40 N CA 0.467 53.573 53.050 0.093 0.000 0.880 40 N CB 0.195 38.704 38.487 0.037 0.000 0.967 40 N HN -0.012 nan 8.380 nan 0.000 0.439 41 V N 1.550 121.555 119.914 0.151 0.000 2.614 41 V HA 0.057 4.177 4.120 -0.000 0.000 0.291 41 V C 0.490 176.647 176.094 0.106 0.000 1.049 41 V CA -0.266 62.115 62.300 0.136 0.000 1.038 41 V CB 1.533 33.476 31.823 0.200 0.000 0.980 41 V HN 0.143 nan 8.190 nan 0.000 0.481 42 E N 2.192 122.450 120.200 0.097 0.000 2.290 42 E HA 0.191 4.541 4.350 -0.000 0.000 0.277 42 E C -0.690 175.961 176.600 0.084 0.000 1.035 42 E CA -0.024 56.425 56.400 0.081 0.000 0.873 42 E CB 0.882 30.631 29.700 0.082 0.000 1.029 42 E HN 0.750 nan 8.360 nan 0.000 0.419 43 T N 5.339 119.926 114.554 0.054 0.000 2.786 43 T HA 0.339 4.689 4.350 -0.000 0.000 0.283 43 T C -0.599 174.120 174.700 0.032 0.000 0.992 43 T CA -0.611 61.511 62.100 0.037 0.000 0.954 43 T CB 0.945 69.814 68.868 0.001 0.000 0.934 43 T HN 0.377 nan 8.240 nan 0.000 0.440 44 K N 2.831 123.252 120.400 0.035 0.000 2.498 44 K HA 0.617 4.937 4.320 -0.000 0.000 0.254 44 K C -1.223 175.389 176.600 0.019 0.000 0.933 44 K CA -1.025 55.276 56.287 0.024 0.000 0.806 44 K CB 2.106 34.623 32.500 0.027 0.000 1.301 44 K HN 0.488 nan 8.250 nan 0.000 0.432 45 R N 3.307 123.815 120.500 0.013 0.000 2.320 45 R HA 0.166 4.506 4.340 -0.000 0.000 0.319 45 R C -0.217 176.091 176.300 0.013 0.000 0.969 45 R CA -0.548 55.559 56.100 0.012 0.000 0.857 45 R CB 0.463 30.767 30.300 0.007 0.000 1.160 45 R HN 0.877 nan 8.270 nan 0.000 0.491 46 N N 2.620 121.329 118.700 0.016 0.000 2.255 46 N HA -0.070 4.670 4.740 -0.000 0.000 0.253 46 N C -0.088 175.434 175.510 0.020 0.000 1.313 46 N CA 0.191 53.252 53.050 0.018 0.000 0.912 46 N CB 0.283 38.782 38.487 0.021 0.000 1.145 46 N HN 0.681 nan 8.380 nan 0.000 0.511 47 N N -0.958 117.757 118.700 0.024 0.000 2.270 47 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 47 N C 0.826 176.351 175.510 0.026 0.000 1.016 47 N CA 0.622 53.687 53.050 0.024 0.000 0.870 47 N CB 0.051 38.554 38.487 0.027 0.000 0.979 47 N HN 0.532 nan 8.380 nan 0.000 0.431 48 K N -0.072 120.347 120.400 0.031 0.000 2.504 48 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 48 K C 0.932 177.548 176.600 0.026 0.000 1.036 48 K CA 0.670 56.977 56.287 0.033 0.000 0.984 48 K CB 0.227 32.752 32.500 0.042 0.000 0.788 48 K HN 0.289 nan 8.250 nan 0.000 0.488 49 G N 0.706 109.519 108.800 0.021 0.000 2.157 49 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 49 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 49 G C 0.217 175.126 174.900 0.016 0.000 0.982 49 G CA 0.032 45.140 45.100 0.014 0.000 0.650 49 G HN 0.487 nan 8.290 nan 0.000 0.527 50 A N -0.705 122.130 122.820 0.025 0.000 2.272 50 A HA 0.843 5.163 4.320 -0.000 0.000 0.275 50 A C -0.166 177.434 177.584 0.026 0.000 1.096 50 A CA -0.060 51.995 52.037 0.031 0.000 0.822 50 A CB 0.960 19.985 19.000 0.041 0.000 1.088 50 A HN 1.039 nan 8.150 nan 0.000 0.495 51 L N 0.385 121.627 121.223 0.032 0.000 2.346 51 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 51 L C -1.115 175.785 176.870 0.049 0.000 1.006 51 L CA -0.091 54.769 54.840 0.033 0.000 0.817 51 L CB 1.590 43.665 42.059 0.027 0.000 1.272 51 L HN 0.531 nan 8.230 nan 0.000 0.421 52 I N 5.009 125.609 120.570 0.051 0.000 2.389 52 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 52 I C -1.022 175.166 176.117 0.119 0.000 0.999 52 I CA -0.351 60.994 61.300 0.075 0.000 1.129 52 I CB 1.470 39.481 38.000 0.019 0.000 1.288 52 I HN 0.191 nan 8.210 nan 0.000 0.444 53 L N 6.080 127.418 121.223 0.192 0.000 2.287 53 L HA 0.588 4.928 4.340 -0.000 0.000 0.287 53 L C 0.059 177.127 176.870 0.329 0.000 1.022 53 L CA -0.044 54.925 54.840 0.216 0.000 0.814 53 L CB 1.499 43.668 42.059 0.183 0.000 1.217 53 L HN 0.515 nan 8.230 nan 0.000 0.420 54 T N 2.908 117.617 114.554 0.259 0.000 2.786 54 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 54 T C -0.295 174.500 174.700 0.159 0.000 0.992 54 T CA -0.439 61.809 62.100 0.246 0.000 0.954 54 T CB 1.395 70.427 68.868 0.273 0.000 0.934 54 T HN 0.164 nan 8.240 nan 0.000 0.440 55 V N 4.402 124.407 119.914 0.152 0.000 2.432 55 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 55 V C 0.660 176.724 176.094 -0.050 0.000 1.043 55 V CA -0.899 61.446 62.300 0.074 0.000 0.925 55 V CB 1.048 32.948 31.823 0.128 0.000 0.985 55 V HN 0.704 nan 8.190 nan 0.000 0.466 56 K N 2.914 123.285 120.400 -0.048 0.000 2.368 56 K HA 0.470 4.790 4.320 -0.000 0.000 0.282 56 K C 0.439 176.982 176.600 -0.094 0.000 1.035 56 K CA 0.113 56.344 56.287 -0.094 0.000 0.973 56 K CB 0.961 33.434 32.500 -0.045 0.000 0.957 56 K HN 0.951 nan 8.250 nan 0.000 0.474 57 G N 2.151 110.871 108.800 -0.133 0.000 2.667 57 G HA2 0.150 4.110 3.960 -0.000 0.000 0.310 57 G HA3 0.150 4.110 3.960 -0.000 0.000 0.310 57 G C 0.310 175.136 174.900 -0.123 0.000 1.259 57 G CA -0.451 44.571 45.100 -0.130 0.000 1.019 57 G HN 0.600 nan 8.290 nan 0.000 0.496 58 K N -0.532 119.775 120.400 -0.154 0.000 2.009 58 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 58 K C 0.608 177.144 176.600 -0.107 0.000 1.049 58 K CA 0.877 57.086 56.287 -0.131 0.000 0.929 58 K CB -0.079 32.325 32.500 -0.161 0.000 0.714 58 K HN 0.385 nan 8.250 nan 0.000 0.440 59 N N 1.813 120.424 118.700 -0.150 0.000 2.415 59 N HA -0.045 4.695 4.740 -0.000 0.000 0.246 59 N C -0.648 174.897 175.510 0.058 0.000 1.078 59 N CA 0.307 53.341 53.050 -0.027 0.000 0.942 59 N CB 1.123 39.624 38.487 0.024 0.000 1.140 59 N HN 0.005 nan 8.380 nan 0.000 0.501 60 D N 2.208 122.655 120.400 0.077 0.000 2.342 60 D HA 0.272 4.912 4.640 -0.000 0.000 0.221 60 D C 1.040 177.525 176.300 0.309 0.000 1.101 60 D CA 0.018 54.111 54.000 0.154 0.000 0.837 60 D CB 0.408 41.264 40.800 0.094 0.000 0.938 60 D HN 0.551 nan 8.370 nan 0.000 0.508 61 A N -0.503 122.443 122.820 0.209 0.000 1.997 61 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 61 A C 0.793 178.431 177.584 0.091 0.000 1.178 61 A CA 0.380 52.491 52.037 0.122 0.000 0.698 61 A CB 0.224 19.272 19.000 0.080 0.000 0.842 61 A HN 0.247 nan 8.150 nan 0.000 0.458 62 Q N -0.349 119.574 119.800 0.206 0.000 2.337 62 Q HA 0.519 4.859 4.340 -0.000 0.000 0.270 62 Q C -1.387 174.800 176.000 0.312 0.000 1.043 62 Q CA -0.276 55.612 55.803 0.142 0.000 0.794 62 Q CB 2.112 30.869 28.738 0.031 0.000 1.281 62 Q HN 0.700 nan 8.270 nan 0.000 0.446 63 H N 0.484 119.530 119.070 -0.041 0.000 2.621 63 H HA 0.622 5.178 4.556 -0.000 0.000 0.360 63 H C -0.781 174.471 175.328 -0.126 0.000 1.163 63 H CA -1.139 54.873 56.048 -0.060 0.000 1.194 63 H CB 2.147 31.924 29.762 0.024 0.000 1.649 63 H HN 0.276 nan 8.280 nan 0.000 0.532 64 R N 1.481 121.948 120.500 -0.056 0.000 2.664 64 R HA 0.495 4.835 4.340 -0.000 0.000 0.286 64 R C -1.760 174.447 176.300 -0.154 0.000 0.967 64 R CA -0.735 55.290 56.100 -0.124 0.000 0.933 64 R CB 1.121 31.300 30.300 -0.203 0.000 1.146 64 R HN 0.535 nan 8.270 nan 0.000 0.468 65 L N 4.680 125.815 121.223 -0.147 0.000 2.441 65 L HA 0.502 4.842 4.340 -0.000 0.000 0.270 65 L C -1.762 174.897 176.870 -0.351 0.000 0.973 65 L CA -0.866 53.820 54.840 -0.257 0.000 0.842 65 L CB 1.357 43.269 42.059 -0.245 0.000 1.239 65 L HN 0.556 nan 8.230 nan 0.000 0.406 66 L N 3.890 124.877 121.223 -0.394 0.000 2.334 66 L HA 0.702 5.042 4.340 -0.000 0.000 0.275 66 L C 0.151 176.920 176.870 -0.168 0.000 1.036 66 L CA 0.060 54.759 54.840 -0.235 0.000 0.807 66 L CB 1.970 43.958 42.059 -0.118 0.000 1.231 66 L HN 0.546 nan 8.230 nan 0.000 0.438 67 T N 1.792 116.286 114.554 -0.100 0.000 2.916 67 T HA 0.883 5.233 4.350 -0.000 0.000 0.298 67 T C -1.465 173.288 174.700 0.088 0.000 1.031 67 T CA -0.358 61.730 62.100 -0.020 0.000 0.993 67 T CB 1.291 70.106 68.868 -0.089 0.000 1.045 67 T HN 0.762 nan 8.240 nan 0.000 0.454 68 A N 3.623 126.510 122.820 0.112 0.000 2.475 68 A HA 0.768 5.088 4.320 -0.000 0.000 0.301 68 A C -0.872 176.790 177.584 0.129 0.000 1.059 68 A CA -0.847 51.252 52.037 0.104 0.000 0.710 68 A CB 1.137 20.167 19.000 0.050 0.000 1.288 68 A HN 0.995 nan 8.150 nan 0.000 0.408 69 H N 0.866 119.974 119.070 0.063 0.000 2.458 69 H HA 0.500 5.056 4.556 -0.000 0.000 0.330 69 H C 0.342 175.683 175.328 0.022 0.000 1.111 69 H CA -0.122 55.955 56.048 0.049 0.000 1.245 69 H CB 1.234 31.034 29.762 0.063 0.000 1.456 69 H HN 0.584 nan 8.280 nan 0.000 0.488 70 V N -0.490 119.463 119.914 0.065 0.000 3.608 70 V HA -0.014 4.106 4.120 -0.000 0.000 0.269 70 V C 0.620 176.730 176.094 0.026 0.000 1.245 70 V CA 0.074 62.367 62.300 -0.011 0.000 1.138 70 V CB -0.578 31.230 31.823 -0.026 0.000 0.841 70 V HN 0.794 nan 8.190 nan 0.000 0.451 71 D N 2.131 122.612 120.400 0.134 0.000 2.362 71 D HA 0.324 4.964 4.640 -0.000 0.000 0.242 71 D C 0.256 176.666 176.300 0.183 0.000 1.132 71 D CA 0.693 54.764 54.000 0.118 0.000 0.907 71 D CB 1.827 42.689 40.800 0.102 0.000 1.195 71 D HN 0.484 nan 8.370 nan 0.000 0.429 72 T N -2.000 112.623 114.554 0.115 0.000 2.887 72 T HA 0.496 4.846 4.350 -0.000 0.000 0.292 72 T C 0.418 175.211 174.700 0.154 0.000 1.087 72 T CA -1.086 61.111 62.100 0.161 0.000 1.009 72 T CB 0.736 69.708 68.868 0.173 0.000 1.203 72 T HN 0.348 nan 8.240 nan 0.000 0.518 73 L N 1.225 122.534 121.223 0.143 0.000 2.506 73 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 73 L C 1.167 178.042 176.870 0.007 0.000 1.228 73 L CA 0.459 55.315 54.840 0.027 0.000 0.850 73 L CB -0.393 41.501 42.059 -0.276 0.000 1.110 73 L HN 1.149 nan 8.230 nan 0.000 0.496 74 G N 0.620 109.417 108.800 -0.005 0.000 2.490 74 G HA2 0.718 4.678 3.960 -0.000 0.000 0.308 74 G HA3 0.718 4.678 3.960 -0.000 0.000 0.308 74 G C -1.982 172.929 174.900 0.018 0.000 1.286 74 G CA 0.101 44.997 45.100 -0.339 0.000 0.825 74 G HN 0.862 nan 8.290 nan 0.000 0.479 78 K N 2.317 122.705 120.400 -0.020 0.000 2.464 78 K HA 0.538 4.858 4.320 -0.000 0.000 0.206 78 K C 0.232 176.820 176.600 -0.019 0.000 1.186 78 K CA 0.353 56.630 56.287 -0.017 0.000 0.990 78 K CB 1.538 34.041 32.500 0.005 0.000 1.003 78 K HN 0.629 nan 8.250 nan 0.000 0.562 79 E N 0.555 120.741 120.200 -0.022 0.000 2.400 79 E HA 0.255 4.605 4.350 -0.000 0.000 0.285 79 E C -1.510 175.074 176.600 -0.028 0.000 1.005 79 E CA -0.636 55.750 56.400 -0.023 0.000 0.816 79 E CB 1.435 31.122 29.700 -0.021 0.000 1.220 79 E HN 0.206 nan 8.360 nan 0.000 0.426 80 I N 4.153 124.707 120.570 -0.026 0.000 2.307 80 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 80 I C 0.300 176.402 176.117 -0.025 0.000 1.021 80 I CA -0.461 60.822 61.300 -0.030 0.000 1.224 80 I CB 0.928 38.910 38.000 -0.031 0.000 1.376 80 I HN 0.227 nan 8.210 nan 0.000 0.470 81 K N 7.142 127.526 120.400 -0.027 0.000 2.202 81 K HA 0.226 4.546 4.320 -0.000 0.000 0.264 81 K C -1.568 175.025 176.600 -0.013 0.000 1.010 81 K CA -1.396 54.878 56.287 -0.021 0.000 0.940 81 K CB 0.840 33.325 32.500 -0.025 0.000 0.983 81 K HN 0.196 nan 8.250 nan 0.000 0.475 82 P HA -0.204 nan 4.420 nan 0.000 0.217 82 P C 0.346 177.658 177.300 0.019 0.000 1.148 82 P CA 1.351 64.454 63.100 0.005 0.000 0.828 82 P CB 0.108 31.811 31.700 0.005 0.000 0.783 83 D N -2.099 118.312 120.400 0.017 0.000 2.349 83 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 83 D C 1.485 177.797 176.300 0.020 0.000 1.029 83 D CA 0.800 54.823 54.000 0.038 0.000 0.879 83 D CB -0.833 39.986 40.800 0.032 0.000 0.906 83 D HN 0.253 nan 8.370 nan 0.000 0.528 84 G N 0.178 108.971 108.800 -0.011 0.000 2.213 84 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 84 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 84 G C 0.299 175.157 174.900 -0.069 0.000 0.991 84 G CA -0.184 44.884 45.100 -0.052 0.000 0.629 84 G HN 0.381 nan 8.290 nan 0.000 0.517 85 R N 0.221 120.690 120.500 -0.051 0.000 2.491 85 R HA 0.426 4.766 4.340 -0.000 0.000 0.283 85 R C 0.025 176.296 176.300 -0.048 0.000 1.072 85 R CA -0.420 55.650 56.100 -0.051 0.000 1.048 85 R CB 0.817 31.093 30.300 -0.041 0.000 0.983 85 R HN 0.148 nan 8.270 nan 0.000 0.450 86 L N 1.346 122.540 121.223 -0.048 0.000 2.371 86 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 86 L C 0.951 177.789 176.870 -0.052 0.000 1.124 86 L CA 0.339 55.153 54.840 -0.043 0.000 0.816 86 L CB 1.150 43.190 42.059 -0.031 0.000 1.129 86 L HN 0.549 nan 8.230 nan 0.000 0.448 87 S N 2.371 118.042 115.700 -0.049 0.000 2.632 87 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 87 S C -0.427 174.145 174.600 -0.047 0.000 1.260 87 S CA -0.488 57.675 58.200 -0.062 0.000 1.010 87 S CB 0.516 63.690 63.200 -0.044 0.000 0.965 87 S HN 0.408 nan 8.310 nan 0.000 0.534 88 L N 1.766 122.950 121.223 -0.064 0.000 2.388 88 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 88 L C -0.024 176.943 176.870 0.162 0.000 0.998 88 L CA -0.600 54.258 54.840 0.031 0.000 0.817 88 L CB 2.216 44.289 42.059 0.023 0.000 1.338 88 L HN 0.553 nan 8.230 nan 0.000 0.414 92 G N 3.964 112.809 108.800 0.076 0.000 2.582 92 G HA2 0.247 4.207 3.960 -0.000 0.000 0.222 92 G HA3 0.247 4.207 3.960 -0.000 0.000 0.222 92 G C -0.346 174.538 174.900 -0.027 0.000 1.311 92 G CA -0.335 44.793 45.100 0.047 0.000 0.915 92 G HN 1.179 nan 8.290 nan 0.000 0.528 93 G N -0.339 108.414 108.800 -0.077 0.000 2.660 93 G HA2 0.962 4.922 3.960 -0.000 0.000 0.305 93 G HA3 0.962 4.922 3.960 -0.000 0.000 0.305 93 G C -0.529 174.274 174.900 -0.162 0.000 1.329 93 G CA 0.417 45.392 45.100 -0.209 0.000 1.000 93 G HN 1.788 nan 8.290 nan 0.000 0.514 94 F N 0.148 119.866 119.950 -0.387 0.000 2.923 94 F HA 0.732 5.259 4.527 0.000 0.000 0.323 94 F C -0.653 174.957 175.800 -0.316 0.000 1.189 94 F CA -1.961 55.837 58.000 -0.337 0.000 0.930 94 F CB 1.048 39.847 39.000 -0.335 0.000 1.414 94 F HN 0.152 nan 8.300 nan 0.000 0.496 95 R N 0.527 120.991 120.500 -0.061 0.000 2.297 95 R HA 0.131 4.471 4.340 -0.000 0.000 0.308 95 R C 0.201 176.518 176.300 0.028 0.000 1.029 95 R CA -0.454 55.581 56.100 -0.108 0.000 0.929 95 R CB 0.666 30.966 30.300 0.001 0.000 1.046 95 R HN 1.058 nan 8.270 nan 0.000 0.461 96 W N 1.888 123.124 121.300 -0.106 0.000 2.341 96 W HA -0.256 4.404 4.660 -0.000 0.000 0.283 96 W C 1.407 177.943 176.519 0.028 0.000 1.215 96 W CA 0.701 58.036 57.345 -0.018 0.000 1.211 96 W CB 0.008 29.428 29.460 -0.067 0.000 1.131 96 W HN 0.611 nan 8.180 nan 0.000 0.552 97 N N 0.248 119.099 118.700 0.251 0.000 2.061 97 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 97 N C 1.645 177.252 175.510 0.162 0.000 1.030 97 N CA 2.140 55.289 53.050 0.165 0.000 0.856 97 N CB -1.466 37.092 38.487 0.117 0.000 1.023 97 N HN 0.091 nan 8.380 nan 0.000 0.424 98 S N -0.404 115.374 115.700 0.131 0.000 2.595 98 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 98 S C 1.282 175.845 174.600 -0.061 0.000 0.974 98 S CA 0.617 58.832 58.200 0.024 0.000 0.942 98 S CB -0.584 62.487 63.200 -0.214 0.000 0.766 98 S HN 0.290 nan 8.310 nan 0.000 0.536 99 V N -2.892 117.029 119.914 0.013 0.000 3.252 99 V HA 0.418 4.538 4.120 -0.000 0.000 0.320 99 V C 0.082 176.172 176.094 -0.008 0.000 1.459 99 V CA -0.746 61.486 62.300 -0.114 0.000 1.095 99 V CB -0.785 30.802 31.823 -0.392 0.000 0.997 99 V HN 0.307 nan 8.190 nan 0.000 0.469 100 E N 1.892 122.126 120.200 0.057 0.000 2.820 100 E HA 0.290 4.640 4.350 -0.000 0.000 0.251 100 E C 1.451 178.053 176.600 0.004 0.000 0.944 100 E CA 1.372 57.792 56.400 0.034 0.000 0.955 100 E CB -0.111 29.619 29.700 0.050 0.000 0.904 100 E HN 0.978 nan 8.360 nan 0.000 0.513 101 G N 3.385 112.180 108.800 -0.009 0.000 2.148 101 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 101 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 101 G C 0.070 174.908 174.900 -0.104 0.000 0.981 101 G CA 0.419 45.498 45.100 -0.035 0.000 0.670 101 G HN 0.542 nan 8.290 nan 0.000 0.528 102 E N 0.186 120.347 120.200 -0.065 0.000 2.283 102 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 102 E C 0.295 176.925 176.600 0.051 0.000 1.027 102 E CA -0.725 55.619 56.400 -0.094 0.000 0.843 102 E CB 0.116 29.761 29.700 -0.092 0.000 1.062 102 E HN 0.343 nan 8.360 nan 0.000 0.401 103 Y N 3.103 123.460 120.300 0.094 0.000 2.425 103 Y HA 0.167 4.717 4.550 0.000 0.000 0.331 103 Y C 0.855 176.848 175.900 0.155 0.000 1.157 103 Y CA -1.033 57.129 58.100 0.102 0.000 1.372 103 Y CB 0.439 38.946 38.460 0.079 0.000 1.253 103 Y HN 0.587 nan 8.280 nan 0.000 0.536 104 C N 1.103 120.599 119.300 0.327 0.000 2.967 104 C HA 0.828 5.288 4.460 -0.000 0.000 0.372 104 C C -0.657 174.441 174.990 0.181 0.000 1.455 104 C CA -0.868 58.316 59.018 0.276 0.000 1.638 104 C CB 1.583 29.501 27.740 0.296 0.000 2.096 104 C HN 0.916 nan 8.230 nan 0.000 0.466 105 E N -0.011 120.268 120.200 0.131 0.000 2.290 105 E HA 0.686 5.036 4.350 -0.000 0.000 0.274 105 E C -1.794 174.861 176.600 0.092 0.000 0.889 105 E CA -0.539 55.920 56.400 0.099 0.000 0.760 105 E CB 1.426 31.170 29.700 0.073 0.000 1.206 105 E HN 0.626 nan 8.360 nan 0.000 0.419 106 I N 3.453 124.093 120.570 0.118 0.000 2.354 106 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 106 I C -0.075 176.127 176.117 0.143 0.000 0.989 106 I CA -0.366 61.015 61.300 0.134 0.000 1.188 106 I CB 1.601 39.691 38.000 0.150 0.000 1.342 106 I HN 0.474 nan 8.210 nan 0.000 0.457 107 E N 4.934 125.213 120.200 0.132 0.000 2.183 107 E HA 0.518 4.868 4.350 -0.000 0.000 0.271 107 E C -1.039 175.643 176.600 0.137 0.000 0.919 107 E CA -0.596 55.871 56.400 0.113 0.000 0.781 107 E CB 1.265 31.014 29.700 0.081 0.000 1.140 107 E HN 0.582 nan 8.360 nan 0.000 0.402 108 T N 2.585 117.209 114.554 0.118 0.000 2.899 108 T HA 0.081 4.431 4.350 -0.000 0.000 0.284 108 T C 1.252 176.007 174.700 0.091 0.000 1.004 108 T CA -0.448 61.722 62.100 0.116 0.000 1.043 108 T CB 1.438 70.378 68.868 0.120 0.000 1.013 108 T HN 0.562 nan 8.240 nan 0.000 0.518 109 S N 1.786 117.536 115.700 0.084 0.000 2.392 109 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 109 S C 2.023 176.654 174.600 0.052 0.000 1.041 109 S CA 1.718 59.959 58.200 0.069 0.000 1.026 109 S CB -0.398 62.836 63.200 0.056 0.000 0.845 109 S HN 0.870 nan 8.310 nan 0.000 0.465 110 S N 0.216 115.944 115.700 0.047 0.000 2.671 110 S HA 0.458 4.928 4.470 -0.000 0.000 0.220 110 S C 1.431 176.041 174.600 0.016 0.000 0.951 110 S CA 0.362 58.581 58.200 0.030 0.000 0.932 110 S CB -0.009 63.210 63.200 0.031 0.000 0.777 110 S HN 0.796 nan 8.310 nan 0.000 0.508 111 G N 1.197 110.008 108.800 0.019 0.000 2.179 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 111 G C 0.050 174.932 174.900 -0.031 0.000 0.977 111 G CA 0.386 45.486 45.100 0.000 0.000 0.641 111 G HN 0.628 nan 8.290 nan 0.000 0.533 112 K N 0.615 120.987 120.400 -0.047 0.000 2.295 112 K HA 0.521 4.841 4.320 -0.000 0.000 0.270 112 K C 0.172 176.664 176.600 -0.181 0.000 1.011 112 K CA 0.470 56.668 56.287 -0.147 0.000 0.953 112 K CB 0.565 32.954 32.500 -0.185 0.000 0.956 112 K HN 0.089 nan 8.250 nan 0.000 0.477 113 T N 2.021 116.387 114.554 -0.313 0.000 2.912 113 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 113 T C -1.741 172.713 174.700 -0.410 0.000 1.030 113 T CA -0.462 61.513 62.100 -0.207 0.000 1.020 113 T CB 0.389 69.188 68.868 -0.115 0.000 1.056 113 T HN 0.439 nan 8.240 nan 0.000 0.480 114 Y N 0.360 120.664 120.300 0.006 0.000 2.571 114 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 114 Y C 0.613 176.515 175.900 0.003 0.000 1.076 114 Y CA -1.080 57.018 58.100 -0.003 0.000 1.029 114 Y CB 2.051 40.506 38.460 -0.007 0.000 1.308 114 Y HN 0.744 nan 8.280 nan 0.000 0.461 115 T N -1.019 113.628 114.554 0.154 0.000 2.912 115 T HA 0.948 5.298 4.350 -0.000 0.000 0.280 115 T C 0.100 174.843 174.700 0.071 0.000 0.989 115 T CA -0.231 61.918 62.100 0.083 0.000 0.995 115 T CB 1.815 70.693 68.868 0.016 0.000 1.077 115 T HN 1.059 nan 8.240 nan 0.000 0.531 116 G N -0.483 108.359 108.800 0.070 0.000 2.600 116 G HA2 0.595 4.555 3.960 -0.000 0.000 0.293 116 G HA3 0.595 4.555 3.960 -0.000 0.000 0.293 116 G C -1.466 173.515 174.900 0.135 0.000 1.408 116 G CA -0.838 44.308 45.100 0.077 0.000 0.782 116 G HN 0.881 nan 8.290 nan 0.000 0.482 117 T N 0.335 114.971 114.554 0.137 0.000 2.952 117 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 117 T C -0.557 174.218 174.700 0.124 0.000 1.064 117 T CA -0.260 61.961 62.100 0.201 0.000 1.008 117 T CB 1.643 70.642 68.868 0.218 0.000 1.078 117 T HN 0.468 nan 8.240 nan 0.000 0.459 118 I N 3.731 124.374 120.570 0.123 0.000 2.352 118 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 118 I C -0.362 175.764 176.117 0.015 0.000 1.036 118 I CA -0.106 61.231 61.300 0.062 0.000 1.336 118 I CB 0.371 38.424 38.000 0.087 0.000 1.407 118 I HN 0.382 nan 8.210 nan 0.000 0.497 141 I N -2.669 117.719 120.570 -0.302 0.000 2.892 141 I HA 0.914 5.084 4.170 -0.000 0.000 0.306 141 I C -0.090 175.826 176.117 -0.335 0.000 1.078 141 I CA -0.732 60.343 61.300 -0.376 0.000 1.032 141 I CB 2.228 39.807 38.000 -0.701 0.000 1.229 141 I HN 1.072 nan 8.210 nan 0.000 0.435 142 E N 3.168 123.224 120.200 -0.239 0.000 2.449 142 E HA 0.677 5.027 4.350 -0.000 0.000 0.278 142 E C -1.806 174.742 176.600 -0.087 0.000 0.992 142 E CA -1.069 55.242 56.400 -0.148 0.000 0.807 142 E CB 2.311 31.952 29.700 -0.098 0.000 1.350 142 E HN 0.480 nan 8.360 nan 0.000 0.462 143 V N 1.733 121.620 119.914 -0.045 0.000 2.370 143 V HA 0.368 4.488 4.120 -0.000 0.000 0.283 143 V C 0.112 176.197 176.094 -0.014 0.000 1.023 143 V CA -0.820 61.478 62.300 -0.003 0.000 0.857 143 V CB 1.162 32.996 31.823 0.018 0.000 0.985 143 V HN 0.594 nan 8.190 nan 0.000 0.443 144 R N 6.249 126.748 120.500 -0.001 0.000 2.196 144 R HA 0.417 4.757 4.340 -0.000 0.000 0.340 144 R C -0.713 175.576 176.300 -0.018 0.000 1.043 144 R CA -0.319 55.771 56.100 -0.017 0.000 0.883 144 R CB 0.381 30.676 30.300 -0.007 0.000 1.078 144 R HN 0.687 nan 8.270 nan 0.000 0.462 145 I N 3.630 124.168 120.570 -0.053 0.000 2.575 145 I HA -0.015 4.155 4.170 -0.000 0.000 0.285 145 I C 0.500 176.572 176.117 -0.074 0.000 1.085 145 I CA -0.033 61.229 61.300 -0.063 0.000 1.403 145 I CB 0.902 38.832 38.000 -0.117 0.000 1.409 145 I HN 0.436 nan 8.210 nan 0.000 0.557 146 D N 5.457 125.830 120.400 -0.045 0.000 3.008 146 D HA 0.172 4.812 4.640 -0.000 0.000 0.242 146 D C -0.209 176.064 176.300 -0.046 0.000 1.222 146 D CA 0.465 54.437 54.000 -0.046 0.000 0.883 146 D CB -0.030 40.749 40.800 -0.036 0.000 1.110 146 D HN 0.384 nan 8.370 nan 0.000 0.455 147 E N -0.222 119.916 120.200 -0.103 0.000 2.321 147 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 147 E C -0.545 175.926 176.600 -0.216 0.000 0.902 147 E CA -0.656 55.669 56.400 -0.125 0.000 0.758 147 E CB 1.231 30.830 29.700 -0.168 0.000 1.213 147 E HN -0.109 nan 8.360 nan 0.000 0.426 148 R N 2.104 122.482 120.500 -0.203 0.000 4.045 148 R HA 0.128 4.468 4.340 -0.000 0.000 0.174 148 R C 0.271 176.251 176.300 -0.533 0.000 1.805 148 R CA -0.026 55.867 56.100 -0.345 0.000 1.368 148 R CB -1.082 29.159 30.300 -0.099 0.000 1.362 148 R HN 0.229 nan 8.270 nan 0.000 0.777 149 V N -2.255 117.266 119.914 -0.654 0.000 3.093 149 V HA 0.579 4.699 4.120 -0.000 0.000 0.320 149 V C 0.208 175.781 176.094 -0.868 0.000 1.093 149 V CA -0.677 61.303 62.300 -0.533 0.000 1.016 149 V CB 1.174 32.831 31.823 -0.276 0.000 1.096 149 V HN 0.378 nan 8.190 nan 0.000 0.452 150 F N -0.152 119.778 119.950 -0.034 0.000 3.083 150 F HA 0.408 4.935 4.527 -0.000 0.000 0.355 150 F C 0.509 176.293 175.800 -0.026 0.000 1.194 150 F CA 0.427 58.411 58.000 -0.027 0.000 1.027 150 F CB 0.588 39.575 39.000 -0.021 0.000 1.386 150 F HN 0.783 nan 8.300 nan 0.000 0.513 151 S N -0.558 115.202 115.700 0.100 0.000 2.543 151 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 151 S C 0.512 175.117 174.600 0.010 0.000 1.149 151 S CA -0.425 57.809 58.200 0.057 0.000 0.866 151 S CB 1.446 64.687 63.200 0.068 0.000 1.111 151 S HN 0.138 nan 8.310 nan 0.000 0.457 152 A N 1.974 124.795 122.820 0.000 0.000 1.894 152 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 152 A C 1.846 179.422 177.584 -0.014 0.000 1.237 152 A CA 2.621 54.650 52.037 -0.013 0.000 0.660 152 A CB -1.501 17.494 19.000 -0.009 0.000 0.835 152 A HN 0.946 nan 8.150 nan 0.000 0.461 153 D N -0.775 119.624 120.400 -0.002 0.000 2.126 153 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 153 D C 1.966 178.263 176.300 -0.005 0.000 1.001 153 D CA 1.834 55.834 54.000 0.000 0.000 0.841 153 D CB -0.353 40.452 40.800 0.009 0.000 0.949 153 D HN 0.703 nan 8.370 nan 0.000 0.446 154 E N -0.549 119.651 120.200 -0.000 0.000 2.204 154 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 154 E C 2.242 178.808 176.600 -0.057 0.000 0.989 154 E CA 0.254 56.647 56.400 -0.011 0.000 0.824 154 E CB 0.270 29.978 29.700 0.015 0.000 0.756 154 E HN 0.112 nan 8.360 nan 0.000 0.477 155 V N 0.890 120.761 119.914 -0.071 0.000 2.307 155 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 155 V C 2.139 178.177 176.094 -0.095 0.000 1.045 155 V CA 1.706 63.938 62.300 -0.113 0.000 1.024 155 V CB -0.371 31.392 31.823 -0.100 0.000 0.651 155 V HN 0.182 nan 8.190 nan 0.000 0.449 156 R N -0.326 120.142 120.500 -0.053 0.000 2.159 156 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 156 R C 2.291 178.579 176.300 -0.020 0.000 1.131 156 R CA 1.082 57.164 56.100 -0.030 0.000 0.982 156 R CB -0.230 30.061 30.300 -0.015 0.000 0.868 156 R HN 0.492 nan 8.270 nan 0.000 0.453 157 E N 0.408 120.593 120.200 -0.025 0.000 2.208 157 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 157 E C 1.591 178.189 176.600 -0.003 0.000 0.988 157 E CA 0.729 57.124 56.400 -0.008 0.000 0.828 157 E CB 0.181 29.877 29.700 -0.006 0.000 0.763 157 E HN 0.135 nan 8.360 nan 0.000 0.478 158 L N -0.435 120.755 121.223 -0.054 0.000 2.362 158 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 158 L C 1.857 178.784 176.870 0.095 0.000 1.134 158 L CA 1.667 56.472 54.840 -0.058 0.000 0.807 158 L CB -0.789 41.006 42.059 -0.439 0.000 0.927 158 L HN 0.306 nan 8.230 nan 0.000 0.447 159 G N -1.763 107.068 108.800 0.051 0.000 2.195 159 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 159 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 159 G C 0.435 175.379 174.900 0.073 0.000 0.990 159 G CA -0.121 45.034 45.100 0.091 0.000 0.639 159 G HN 0.128 nan 8.290 nan 0.000 0.514 160 I N 0.975 121.553 120.570 0.013 0.000 2.634 160 I HA 0.667 4.837 4.170 -0.000 0.000 0.284 160 I C 0.496 176.609 176.117 -0.006 0.000 1.124 160 I CA -0.086 61.214 61.300 0.000 0.000 1.417 160 I CB 1.223 39.179 38.000 -0.073 0.000 1.396 160 I HN 0.305 nan 8.210 nan 0.000 0.571 161 E N 3.622 123.822 120.200 0.000 0.000 2.392 161 E HA 0.382 4.732 4.350 -0.000 0.000 0.279 161 E C -1.432 175.156 176.600 -0.019 0.000 0.964 161 E CA -0.664 55.732 56.400 -0.007 0.000 0.777 161 E CB 1.933 31.636 29.700 0.004 0.000 1.249 161 E HN 0.188 nan 8.360 nan 0.000 0.449 162 V N 3.202 123.101 119.914 -0.025 0.000 2.557 162 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 162 V C 1.488 177.549 176.094 -0.055 0.000 1.026 162 V CA 2.209 64.486 62.300 -0.038 0.000 1.137 162 V CB 0.367 32.171 31.823 -0.032 0.000 0.917 162 V HN 0.977 nan 8.190 nan 0.000 0.484 163 G N 3.693 112.436 108.800 -0.095 0.000 2.211 163 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.201 163 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.201 163 G C -0.126 174.634 174.900 -0.232 0.000 0.997 163 G CA -0.112 44.892 45.100 -0.160 0.000 0.652 163 G HN 0.660 nan 8.290 nan 0.000 0.500 164 D N 0.247 120.571 120.400 -0.126 0.000 2.362 164 D HA 0.492 5.132 4.640 -0.000 0.000 0.242 164 D C 0.180 176.404 176.300 -0.126 0.000 1.132 164 D CA 0.239 54.205 54.000 -0.057 0.000 0.907 164 D CB 0.468 41.289 40.800 0.035 0.000 1.195 164 D HN 0.102 nan 8.370 nan 0.000 0.429 165 F N 0.266 120.224 119.950 0.013 0.000 2.408 165 F HA 0.278 4.805 4.527 -0.000 0.000 0.344 165 F C 0.418 176.206 175.800 -0.021 0.000 1.112 165 F CA -0.666 57.331 58.000 -0.006 0.000 1.096 165 F CB 1.223 40.214 39.000 -0.015 0.000 1.129 165 F HN -0.115 nan 8.300 nan 0.000 0.486 166 V N 3.078 123.065 119.914 0.123 0.000 2.417 166 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 166 V C -0.335 175.669 176.094 -0.151 0.000 1.024 166 V CA -0.698 61.613 62.300 0.018 0.000 0.861 166 V CB 1.650 33.490 31.823 0.028 0.000 0.985 166 V HN 0.814 nan 8.190 nan 0.000 0.436 167 S N 4.526 120.140 115.700 -0.144 0.000 2.578 167 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 167 S C -0.886 173.600 174.600 -0.190 0.000 1.091 167 S CA -0.651 57.400 58.200 -0.249 0.000 1.032 167 S CB 1.367 64.534 63.200 -0.055 0.000 1.064 167 S HN 0.339 nan 8.310 nan 0.000 0.508 168 F N 0.956 120.967 119.950 0.102 0.000 2.408 168 F HA 0.328 4.855 4.527 -0.000 0.000 0.344 168 F C 0.416 176.292 175.800 0.126 0.000 1.112 168 F CA -1.016 57.010 58.000 0.042 0.000 1.096 168 F CB 0.842 39.737 39.000 -0.175 0.000 1.129 168 F HN 0.471 nan 8.300 nan 0.000 0.486 169 D N 5.233 125.817 120.400 0.308 0.000 2.450 169 D HA 0.037 4.677 4.640 -0.000 0.000 0.247 169 D C -1.341 175.096 176.300 0.228 0.000 1.162 169 D CA -1.342 52.796 54.000 0.231 0.000 0.879 169 D CB 0.920 41.860 40.800 0.232 0.000 1.163 169 D HN 0.246 nan 8.370 nan 0.000 0.472 170 P HA -0.031 nan 4.420 nan 0.000 0.236 170 P C -0.121 177.261 177.300 0.136 0.000 1.177 170 P CA 0.096 63.330 63.100 0.223 0.000 0.773 170 P CB 0.366 32.127 31.700 0.103 0.000 0.878 171 R N -0.533 120.030 120.500 0.106 0.000 3.211 171 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 171 R C 0.435 176.772 176.300 0.061 0.000 0.915 171 R CA 0.044 56.190 56.100 0.076 0.000 0.621 171 R CB -2.257 28.082 30.300 0.065 0.000 1.008 171 R HN 0.204 nan 8.270 nan 0.000 0.471 172 V N 0.430 120.372 119.914 0.048 0.000 2.811 172 V HA 0.158 4.278 4.120 -0.000 0.000 0.302 172 V C 0.301 176.412 176.094 0.029 0.000 1.063 172 V CA 0.407 62.726 62.300 0.031 0.000 1.088 172 V CB 1.498 33.323 31.823 0.004 0.000 0.982 172 V HN 0.437 nan 8.190 nan 0.000 0.485 173 Q N 4.850 124.670 119.800 0.032 0.000 2.313 173 Q HA 0.470 4.810 4.340 -0.000 0.000 0.260 173 Q C -1.679 174.347 176.000 0.044 0.000 0.972 173 Q CA -0.525 55.300 55.803 0.036 0.000 0.886 173 Q CB 2.039 30.800 28.738 0.039 0.000 1.373 173 Q HN 0.819 nan 8.270 nan 0.000 0.416 174 I N 2.865 123.458 120.570 0.038 0.000 2.339 174 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 174 I C -0.203 175.948 176.117 0.056 0.000 0.994 174 I CA -0.388 60.937 61.300 0.042 0.000 1.191 174 I CB 1.938 39.947 38.000 0.015 0.000 1.343 174 I HN 0.499 nan 8.210 nan 0.000 0.458 175 T N 3.868 118.476 114.554 0.091 0.000 2.882 175 T HA 0.177 4.527 4.350 -0.000 0.000 0.287 175 T C 0.025 174.774 174.700 0.082 0.000 0.992 175 T CA -0.600 61.565 62.100 0.108 0.000 1.076 175 T CB 1.299 70.285 68.868 0.197 0.000 0.961 175 T HN 0.363 nan 8.240 nan 0.000 0.490 176 E N 1.411 121.652 120.200 0.068 0.000 1.985 176 E HA 0.305 4.655 4.350 -0.000 0.000 0.268 176 E C 0.287 176.928 176.600 0.069 0.000 1.219 176 E CA 0.258 56.688 56.400 0.050 0.000 0.942 176 E CB -0.590 29.134 29.700 0.041 0.000 1.045 176 E HN 0.732 nan 8.360 nan 0.000 0.413 177 S N 1.860 117.595 115.700 0.060 0.000 4.101 177 S HA 0.057 4.527 4.470 -0.000 0.000 0.077 177 S C 0.955 175.579 174.600 0.039 0.000 0.803 177 S CA 0.065 58.323 58.200 0.097 0.000 1.218 177 S CB -0.880 62.439 63.200 0.199 0.000 0.642 177 S HN 0.805 nan 8.310 nan 0.000 0.736 178 G N 0.432 109.190 108.800 -0.070 0.000 2.157 178 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 178 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 178 G C -0.264 174.378 174.900 -0.430 0.000 0.982 178 G CA 0.236 45.126 45.100 -0.350 0.000 0.650 178 G HN 0.571 nan 8.290 nan 0.000 0.527 179 Y N -0.497 119.831 120.300 0.046 0.000 2.310 179 Y HA 0.668 5.218 4.550 -0.000 0.000 0.326 179 Y C 0.737 176.638 175.900 0.002 0.000 1.151 179 Y CA -0.857 57.281 58.100 0.063 0.000 1.195 179 Y CB 1.404 39.946 38.460 0.138 0.000 1.210 179 Y HN 0.191 nan 8.280 nan 0.000 0.483 180 I N 4.890 125.547 120.570 0.145 0.000 2.330 180 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 180 I C -1.120 175.052 176.117 0.091 0.000 1.001 180 I CA -0.610 60.740 61.300 0.083 0.000 1.193 180 I CB 0.346 38.361 38.000 0.026 0.000 1.345 180 I HN 0.633 nan 8.210 nan 0.000 0.461 181 K N 5.157 125.602 120.400 0.076 0.000 2.292 181 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 181 K C -0.943 175.690 176.600 0.056 0.000 0.940 181 K CA -0.692 55.630 56.287 0.059 0.000 0.811 181 K CB 2.110 34.634 32.500 0.040 0.000 1.120 181 K HN 0.393 nan 8.250 nan 0.000 0.428 182 S N 0.771 116.509 115.700 0.063 0.000 2.759 182 S HA 0.409 4.879 4.470 -0.000 0.000 0.310 182 S C -0.579 174.090 174.600 0.115 0.000 1.123 182 S CA -1.150 57.099 58.200 0.083 0.000 0.959 182 S CB 1.018 64.265 63.200 0.079 0.000 1.172 182 S HN 0.780 nan 8.310 nan 0.000 0.539 183 R N 1.106 121.686 120.500 0.134 0.000 3.760 183 R HA 0.440 4.780 4.340 -0.000 0.000 0.310 183 R C -0.470 175.868 176.300 0.064 0.000 1.414 183 R CA -0.012 56.133 56.100 0.075 0.000 1.410 183 R CB -0.784 29.591 30.300 0.126 0.000 1.459 183 R HN 0.822 nan 8.270 nan 0.000 0.663 184 H N 1.257 120.302 119.070 -0.043 0.000 6.342 184 H HA 0.009 4.565 4.556 -0.000 0.000 0.895 184 H C -0.421 174.892 175.328 -0.025 0.000 1.980 184 H CA -0.224 55.803 56.048 -0.035 0.000 1.392 184 H CB -0.013 29.747 29.762 -0.003 0.000 4.728 184 H HN 0.392 nan 8.280 nan 0.000 0.697 185 L N 0.284 121.557 121.223 0.082 0.000 2.102 185 L HA 0.044 4.384 4.340 -0.000 0.000 0.202 185 L C 1.300 178.156 176.870 -0.023 0.000 1.076 185 L CA 1.134 55.971 54.840 -0.004 0.000 0.761 185 L CB -0.229 41.825 42.059 -0.008 0.000 0.921 185 L HN 0.569 nan 8.230 nan 0.000 0.444 186 D N -0.226 120.204 120.400 0.050 0.000 3.798 186 D HA -0.336 4.304 4.640 -0.000 0.000 0.150 186 D C 0.246 176.515 176.300 -0.052 0.000 0.953 186 D CA 1.892 55.929 54.000 0.062 0.000 1.089 186 D CB -0.725 40.109 40.800 0.057 0.000 0.535 186 D HN 0.265 nan 8.370 nan 0.000 0.563 187 D N 0.141 120.407 120.400 -0.223 0.000 2.479 187 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 187 D C 1.224 177.384 176.300 -0.234 0.000 1.177 187 D CA 0.102 53.911 54.000 -0.318 0.000 0.830 187 D CB 0.206 40.559 40.800 -0.745 0.000 1.014 187 D HN 0.163 nan 8.370 nan 0.000 0.503 188 K N -0.547 119.744 120.400 -0.181 0.000 2.280 188 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 188 K C 1.791 178.328 176.600 -0.105 0.000 1.047 188 K CA 0.516 56.716 56.287 -0.144 0.000 0.942 188 K CB 0.275 32.681 32.500 -0.156 0.000 0.739 188 K HN 0.039 nan 8.250 nan 0.000 0.457 189 V N 0.704 120.567 119.914 -0.085 0.000 2.255 189 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 189 V C 1.990 178.060 176.094 -0.039 0.000 1.051 189 V CA 2.193 64.460 62.300 -0.055 0.000 1.018 189 V CB -0.404 31.398 31.823 -0.036 0.000 0.641 189 V HN 0.305 nan 8.190 nan 0.000 0.445 190 S N -0.312 115.365 115.700 -0.039 0.000 2.371 190 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 190 S C 2.038 176.637 174.600 -0.002 0.000 1.029 190 S CA 1.303 59.500 58.200 -0.004 0.000 0.978 190 S CB -0.329 62.873 63.200 0.004 0.000 0.833 190 S HN 0.350 nan 8.310 nan 0.000 0.466 191 V N 2.582 122.474 119.914 -0.037 0.000 2.278 191 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 191 V C 2.757 178.837 176.094 -0.023 0.000 1.062 191 V CA 1.950 64.234 62.300 -0.027 0.000 1.038 191 V CB -1.376 30.410 31.823 -0.062 0.000 0.646 191 V HN 0.581 nan 8.190 nan 0.000 0.447 192 A N -0.019 122.775 122.820 -0.042 0.000 1.902 192 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 192 A C 2.120 179.707 177.584 0.005 0.000 1.181 192 A CA 1.881 53.895 52.037 -0.039 0.000 0.623 192 A CB -0.491 18.474 19.000 -0.058 0.000 0.818 192 A HN 0.411 nan 8.150 nan 0.000 0.443 193 I N 0.307 120.890 120.570 0.020 0.000 2.087 193 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 193 I C 2.546 178.712 176.117 0.082 0.000 1.054 193 I CA 1.499 62.836 61.300 0.061 0.000 1.311 193 I CB -1.715 36.332 38.000 0.078 0.000 1.024 193 I HN 0.305 nan 8.210 nan 0.000 0.402 194 L N -0.532 120.742 121.223 0.086 0.000 2.079 194 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 194 L C 2.598 179.458 176.870 -0.017 0.000 1.081 194 L CA 0.788 55.679 54.840 0.084 0.000 0.752 194 L CB -0.638 41.522 42.059 0.169 0.000 0.896 194 L HN 0.224 nan 8.230 nan 0.000 0.433 195 L N 0.010 121.263 121.223 0.050 0.000 2.017 195 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 195 L C 2.576 179.577 176.870 0.218 0.000 1.073 195 L CA 1.766 56.700 54.840 0.157 0.000 0.745 195 L CB -0.890 41.252 42.059 0.137 0.000 0.894 195 L HN 0.191 nan 8.230 nan 0.000 0.432 196 K N -0.912 119.570 120.400 0.138 0.000 2.217 196 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 196 K C 1.958 178.607 176.600 0.083 0.000 1.051 196 K CA 0.527 56.886 56.287 0.120 0.000 0.952 196 K CB -0.372 32.166 32.500 0.064 0.000 0.736 196 K HN 0.189 nan 8.250 nan 0.000 0.453 197 L N 1.609 122.866 121.223 0.057 0.000 2.093 197 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 197 L C 1.911 178.733 176.870 -0.080 0.000 1.085 197 L CA 1.388 56.251 54.840 0.040 0.000 0.755 197 L CB -0.393 41.724 42.059 0.098 0.000 0.904 197 L HN -0.033 nan 8.230 nan 0.000 0.435 198 I N -0.170 120.274 120.570 -0.211 0.000 2.127 198 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 198 I C 2.508 178.471 176.117 -0.256 0.000 1.075 198 I CA 1.449 62.597 61.300 -0.254 0.000 1.334 198 I CB -1.314 36.633 38.000 -0.089 0.000 1.040 198 I HN 0.295 nan 8.210 nan 0.000 0.405 199 K N 1.204 121.354 120.400 -0.417 0.000 2.103 199 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 199 K C 2.284 178.668 176.600 -0.360 0.000 1.048 199 K CA 1.329 57.181 56.287 -0.724 0.000 0.930 199 K CB -0.365 31.592 32.500 -0.906 0.000 0.716 199 K HN 0.111 nan 8.250 nan 0.000 0.444 200 R N 0.009 120.400 120.500 -0.182 0.000 2.073 200 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 200 R C 2.196 178.452 176.300 -0.073 0.000 1.134 200 R CA 1.688 57.719 56.100 -0.115 0.000 0.952 200 R CB -0.367 29.888 30.300 -0.076 0.000 0.850 200 R HN 0.208 nan 8.270 nan 0.000 0.433 201 L N 0.371 121.576 121.223 -0.029 0.000 2.079 201 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 201 L C 2.828 179.662 176.870 -0.060 0.000 1.081 201 L CA 1.531 56.371 54.840 0.001 0.000 0.752 201 L CB -0.549 41.516 42.059 0.011 0.000 0.896 201 L HN 0.385 nan 8.230 nan 0.000 0.433 202 Q N 0.044 119.764 119.800 -0.133 0.000 2.049 202 Q HA -0.204 4.136 4.340 -0.000 0.000 0.198 202 Q C 1.730 177.645 176.000 -0.142 0.000 0.971 202 Q CA 1.629 57.341 55.803 -0.150 0.000 0.833 202 Q CB 0.135 28.728 28.738 -0.242 0.000 0.896 202 Q HN 0.457 nan 8.270 nan 0.000 0.434 203 D N 0.534 120.831 120.400 -0.170 0.000 2.117 203 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 203 D C 1.244 177.489 176.300 -0.092 0.000 0.982 203 D CA 1.145 55.062 54.000 -0.138 0.000 0.828 203 D CB -0.007 40.703 40.800 -0.151 0.000 0.967 203 D HN 0.393 nan 8.370 nan 0.000 0.464 204 E N -0.067 120.087 120.200 -0.076 0.000 2.481 204 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 204 E C -0.046 176.537 176.600 -0.029 0.000 1.047 204 E CA -0.161 56.211 56.400 -0.047 0.000 0.867 204 E CB -0.007 29.677 29.700 -0.028 0.000 0.858 204 E HN 0.204 nan 8.360 nan 0.000 0.513 205 N N 0.043 118.720 118.700 -0.037 0.000 2.747 205 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 205 N C -0.570 174.929 175.510 -0.018 0.000 1.107 205 N CA 0.306 53.337 53.050 -0.031 0.000 0.707 205 N CB -0.767 37.701 38.487 -0.031 0.000 1.054 205 N HN 0.004 nan 8.380 nan 0.000 0.555 206 V N -1.965 117.947 119.914 -0.003 0.000 2.834 206 V HA 0.604 4.724 4.120 -0.000 0.000 0.301 206 V C 1.102 177.181 176.094 -0.025 0.000 1.066 206 V CA -0.003 62.295 62.300 -0.003 0.000 1.052 206 V CB 1.627 33.467 31.823 0.029 0.000 1.021 206 V HN 0.245 nan 8.190 nan 0.000 0.480 207 T N 2.322 116.850 114.554 -0.044 0.000 2.829 207 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 207 T C -0.358 174.286 174.700 -0.093 0.000 0.990 207 T CA -0.662 61.401 62.100 -0.063 0.000 1.028 207 T CB 0.835 69.663 68.868 -0.067 0.000 0.951 207 T HN 0.635 nan 8.240 nan 0.000 0.460 208 L N 5.662 126.826 121.223 -0.098 0.000 2.439 208 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 208 L C -0.824 175.921 176.870 -0.209 0.000 1.179 208 L CA -2.043 52.716 54.840 -0.135 0.000 0.828 208 L CB 1.028 43.028 42.059 -0.097 0.000 1.106 208 L HN 0.602 nan 8.230 nan 0.000 0.467 209 P HA -0.095 nan 4.420 nan 0.000 0.225 209 P C -0.607 176.200 177.300 -0.820 0.000 1.156 209 P CA 1.260 64.028 63.100 -0.554 0.000 0.787 209 P CB 0.207 31.525 31.700 -0.636 0.000 0.802 210 Y N -1.712 118.498 120.300 -0.149 0.000 2.536 210 Y HA 0.368 4.918 4.550 0.000 0.000 0.347 210 Y C 0.863 176.615 175.900 -0.247 0.000 1.000 210 Y CA -1.110 56.893 58.100 -0.162 0.000 1.051 210 Y CB 0.599 38.973 38.460 -0.143 0.000 1.259 210 Y HN -0.447 nan 8.280 nan 0.000 0.468 211 T N 2.211 116.642 114.554 -0.205 0.000 2.902 211 T HA 0.237 4.587 4.350 -0.000 0.000 0.301 211 T C -0.314 174.037 174.700 -0.582 0.000 1.012 211 T CA 0.377 62.179 62.100 -0.497 0.000 1.151 211 T CB -0.069 68.266 68.868 -0.888 0.000 0.946 211 T HN 0.581 nan 8.240 nan 0.000 0.542 212 T N 4.490 118.708 114.554 -0.561 0.000 2.879 212 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 212 T C -0.802 173.497 174.700 -0.668 0.000 0.993 212 T CA -0.786 60.964 62.100 -0.583 0.000 0.975 212 T CB 0.763 69.388 68.868 -0.405 0.000 0.981 212 T HN 0.520 nan 8.240 nan 0.000 0.439 213 H N 2.149 121.004 119.070 -0.360 0.000 2.459 213 H HA 0.424 4.980 4.556 -0.000 0.000 0.332 213 H C -0.980 174.105 175.328 -0.405 0.000 1.094 213 H CA -0.846 55.069 56.048 -0.221 0.000 1.224 213 H CB 0.958 30.648 29.762 -0.119 0.000 1.449 213 H HN 0.473 nan 8.280 nan 0.000 0.484 214 F N 2.966 122.971 119.950 0.091 0.000 2.347 214 F HA 0.130 4.657 4.527 0.000 0.000 0.366 214 F C 0.076 175.898 175.800 0.037 0.000 1.107 214 F CA -0.875 57.154 58.000 0.048 0.000 1.058 214 F CB 0.986 40.023 39.000 0.062 0.000 1.236 214 F HN 0.241 nan 8.300 nan 0.000 0.456 215 L N 5.939 127.229 121.223 0.112 0.000 2.261 215 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 215 L C -0.428 176.497 176.870 0.093 0.000 1.059 215 L CA -0.476 54.403 54.840 0.065 0.000 0.816 215 L CB -0.089 41.956 42.059 -0.024 0.000 1.191 215 L HN 0.327 nan 8.230 nan 0.000 0.431 216 I N 4.613 125.240 120.570 0.095 0.000 2.311 216 I HA 0.124 4.294 4.170 -0.000 0.000 0.297 216 I C 0.838 177.004 176.117 0.081 0.000 1.131 216 I CA 0.097 61.446 61.300 0.082 0.000 1.289 216 I CB -0.112 37.923 38.000 0.059 0.000 1.446 216 I HN 0.697 nan 8.210 nan 0.000 0.524 217 S N 5.488 121.255 115.700 0.112 0.000 2.601 217 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 217 S C 0.723 175.397 174.600 0.123 0.000 1.305 217 S CA -0.483 57.789 58.200 0.120 0.000 1.022 217 S CB 0.617 63.908 63.200 0.152 0.000 0.940 217 S HN 0.793 nan 8.310 nan 0.000 0.525 218 N N 1.598 120.351 118.700 0.088 0.000 2.238 218 N HA 0.269 5.009 4.740 -0.000 0.000 0.235 218 N C -0.205 175.337 175.510 0.054 0.000 1.209 218 N CA -0.688 52.403 53.050 0.069 0.000 0.879 218 N CB 0.247 38.755 38.487 0.036 0.000 1.136 218 N HN 0.486 nan 8.380 nan 0.000 0.517 219 N N 0.498 119.225 118.700 0.044 0.000 2.193 219 N HA 0.040 4.779 4.740 -0.000 0.000 0.236 219 N C -0.564 174.924 175.510 -0.036 0.000 1.347 219 N CA -0.043 53.018 53.050 0.017 0.000 0.812 219 N CB 0.966 39.474 38.487 0.035 0.000 1.297 219 N HN 0.204 nan 8.380 nan 0.000 0.499 230 I N 1.611 121.884 120.570 -0.495 0.000 2.752 230 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 230 I C -1.539 174.414 176.117 -0.274 0.000 1.180 230 I CA -1.610 59.394 61.300 -0.494 0.000 1.404 230 I CB -0.979 36.453 38.000 -0.948 0.000 1.389 230 I HN 0.215 nan 8.210 nan 0.000 0.549 231 P HA 0.152 nan 4.420 nan 0.000 0.268 231 P C 1.048 178.309 177.300 -0.066 0.000 1.208 231 P CA 0.120 63.148 63.100 -0.120 0.000 0.777 231 P CB 0.471 32.088 31.700 -0.139 0.000 0.875 232 E N 1.944 122.119 120.200 -0.043 0.000 2.265 232 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 232 E C 1.208 177.766 176.600 -0.070 0.000 0.996 232 E CA 1.304 57.693 56.400 -0.017 0.000 0.832 232 E CB -0.816 28.880 29.700 -0.008 0.000 0.756 232 E HN 0.721 nan 8.360 nan 0.000 0.491 233 E N 0.251 120.337 120.200 -0.191 0.000 2.463 233 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 233 E C -0.007 176.480 176.600 -0.189 0.000 1.041 233 E CA 0.063 56.306 56.400 -0.262 0.000 0.879 233 E CB -0.441 28.979 29.700 -0.467 0.000 0.997 233 E HN 0.252 nan 8.360 nan 0.000 0.478 234 T N 1.286 115.795 114.554 -0.075 0.000 2.853 234 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 234 T C 1.083 175.779 174.700 -0.008 0.000 0.978 234 T CA -0.108 62.008 62.100 0.028 0.000 1.152 234 T CB 1.832 70.731 68.868 0.053 0.000 0.914 234 T HN -0.077 nan 8.240 nan 0.000 0.539 235 V N 2.537 122.431 119.914 -0.033 0.000 3.307 235 V HA 0.215 4.335 4.120 -0.000 0.000 0.244 235 V C 0.709 176.755 176.094 -0.080 0.000 1.196 235 V CA 0.676 62.933 62.300 -0.071 0.000 1.132 235 V CB 0.292 32.041 31.823 -0.123 0.000 0.875 235 V HN 0.780 nan 8.190 nan 0.000 0.468 236 E N -0.600 119.565 120.200 -0.059 0.000 2.272 236 E HA 0.451 4.801 4.350 -0.000 0.000 0.269 236 E C -1.927 174.700 176.600 0.045 0.000 0.877 236 E CA -0.638 55.749 56.400 -0.022 0.000 0.755 236 E CB 2.776 32.486 29.700 0.018 0.000 1.192 236 E HN 0.193 nan 8.360 nan 0.000 0.422 237 Y N 3.060 123.263 120.300 -0.161 0.000 2.327 237 Y HA 0.399 4.949 4.550 0.000 0.000 0.325 237 Y C -1.819 174.020 175.900 -0.102 0.000 0.999 237 Y CA -1.129 56.863 58.100 -0.179 0.000 1.195 237 Y CB 0.874 39.094 38.460 -0.401 0.000 1.132 237 Y HN 0.440 nan 8.280 nan 0.000 0.455 238 L N 6.413 127.661 121.223 0.042 0.000 2.280 238 L HA 0.862 5.202 4.340 -0.000 0.000 0.287 238 L C -0.602 176.292 176.870 0.040 0.000 1.023 238 L CA -0.393 54.459 54.840 0.020 0.000 0.819 238 L CB 0.758 42.728 42.059 -0.149 0.000 1.212 238 L HN 0.728 nan 8.230 nan 0.000 0.420 239 A N 4.919 127.853 122.820 0.191 0.000 2.331 239 A HA 0.659 4.979 4.320 -0.000 0.000 0.283 239 A C -0.699 176.941 177.584 0.094 0.000 1.142 239 A CA -0.464 51.685 52.037 0.187 0.000 0.812 239 A CB 0.712 19.896 19.000 0.307 0.000 1.074 239 A HN 0.552 nan 8.150 nan 0.000 0.497 240 V N 3.799 123.771 119.914 0.098 0.000 2.284 240 V HA 0.472 4.592 4.120 -0.000 0.000 0.274 240 V C -0.607 175.538 176.094 0.086 0.000 1.023 240 V CA -0.282 62.064 62.300 0.076 0.000 0.808 240 V CB 0.549 32.418 31.823 0.077 0.000 1.035 240 V HN 1.025 nan 8.190 nan 0.000 0.445 253 E N 2.118 122.155 120.200 -0.271 0.000 2.444 253 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 253 E C -0.129 176.110 176.600 -0.603 0.000 1.041 253 E CA 0.100 56.210 56.400 -0.483 0.000 0.883 253 E CB 0.379 29.730 29.700 -0.581 0.000 1.024 253 E HN 0.485 nan 8.360 nan 0.000 0.470 254 Y N -0.622 119.771 120.300 0.156 0.000 2.738 254 Y HA 0.184 4.734 4.550 -0.000 0.000 0.249 254 Y C 0.221 176.269 175.900 0.247 0.000 1.153 254 Y CA -0.563 57.645 58.100 0.180 0.000 1.165 254 Y CB 0.771 39.291 38.460 0.100 0.000 1.235 254 Y HN -0.094 nan 8.280 nan 0.000 0.559 255 T N -3.522 111.208 114.554 0.294 0.000 2.802 255 T HA 0.485 4.835 4.350 -0.000 0.000 0.311 255 T C -1.281 173.543 174.700 0.207 0.000 1.405 255 T CA -0.922 61.330 62.100 0.253 0.000 1.016 255 T CB 1.518 70.456 68.868 0.116 0.000 1.352 255 T HN -0.140 nan 8.240 nan 0.000 0.498 256 V N 1.420 121.448 119.914 0.191 0.000 2.498 256 V HA 0.604 4.724 4.120 -0.000 0.000 0.279 256 V C 0.387 176.578 176.094 0.161 0.000 1.048 256 V CA -0.083 62.323 62.300 0.177 0.000 0.967 256 V CB 1.221 33.150 31.823 0.176 0.000 0.988 256 V HN 1.126 nan 8.190 nan 0.000 0.473 257 S N 6.661 122.451 115.700 0.150 0.000 2.537 257 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 257 S C -0.479 174.190 174.600 0.114 0.000 1.272 257 S CA -0.596 57.699 58.200 0.159 0.000 1.050 257 S CB 0.275 63.615 63.200 0.233 0.000 0.961 257 S HN 0.604 nan 8.310 nan 0.000 0.496 258 I N 3.766 124.377 120.570 0.069 0.000 2.418 258 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 258 I C -0.311 175.738 176.117 -0.114 0.000 1.008 258 I CA -0.670 60.620 61.300 -0.018 0.000 1.104 258 I CB 1.598 39.593 38.000 -0.008 0.000 1.264 258 I HN 0.553 nan 8.210 nan 0.000 0.438 259 C N 5.517 124.680 119.300 -0.229 0.000 2.325 259 C HA 0.633 5.093 4.460 -0.000 0.000 0.347 259 C C 1.471 176.344 174.990 -0.194 0.000 1.263 259 C CA -0.229 58.547 59.018 -0.403 0.000 1.806 259 C CB 0.289 27.659 27.740 -0.617 0.000 2.405 259 C HN 0.951 nan 8.230 nan 0.000 0.537 260 A N 4.896 127.644 122.820 -0.120 0.000 2.095 260 A HA 0.306 4.626 4.320 -0.000 0.000 0.212 260 A C 0.672 178.314 177.584 0.096 0.000 1.162 260 A CA 0.606 52.650 52.037 0.012 0.000 0.753 260 A CB 0.048 19.028 19.000 -0.034 0.000 0.840 260 A HN 0.849 nan 8.150 nan 0.000 0.468 261 K N 0.070 120.511 120.400 0.068 0.000 2.636 261 K HA 0.285 4.605 4.320 -0.000 0.000 0.268 261 K C -2.464 174.135 176.600 -0.002 0.000 0.958 261 K CA -0.103 56.204 56.287 0.033 0.000 0.875 261 K CB 0.981 33.447 32.500 -0.057 0.000 1.382 261 K HN 0.240 nan 8.250 nan 0.000 0.405 262 D N 0.537 120.947 120.400 0.015 0.000 2.801 262 D HA 0.283 4.923 4.640 -0.000 0.000 0.277 262 D C 0.502 176.794 176.300 -0.015 0.000 1.125 262 D CA -0.477 53.543 54.000 0.034 0.000 1.102 262 D CB 0.592 41.497 40.800 0.175 0.000 1.400 262 D HN 0.237 nan 8.370 nan 0.000 0.601 263 S N -1.084 114.623 115.700 0.012 0.000 2.402 263 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 263 S C 1.718 176.304 174.600 -0.024 0.000 1.030 263 S CA 1.836 60.045 58.200 0.015 0.000 1.003 263 S CB -0.581 62.658 63.200 0.066 0.000 0.813 263 S HN 0.561 nan 8.310 nan 0.000 0.477 264 S N -0.117 115.551 115.700 -0.053 0.000 2.522 264 S HA 0.375 4.845 4.470 -0.000 0.000 0.227 264 S C 0.777 175.285 174.600 -0.154 0.000 0.986 264 S CA 0.945 59.084 58.200 -0.102 0.000 0.929 264 S CB -0.200 62.919 63.200 -0.135 0.000 0.769 264 S HN 0.806 nan 8.310 nan 0.000 0.529 265 G N 0.276 108.973 108.800 -0.171 0.000 2.354 265 G HA2 0.182 4.142 3.960 -0.000 0.000 0.582 265 G HA3 0.182 4.142 3.960 -0.000 0.000 0.582 265 G C -3.589 171.149 174.900 -0.270 0.000 1.316 265 G CA -0.773 44.213 45.100 -0.191 0.000 0.995 265 G HN 0.202 nan 8.290 nan 0.000 0.573 266 P HA 0.477 nan 4.420 nan 0.000 0.275 266 P C -0.640 176.508 177.300 -0.254 0.000 1.227 266 P CA -0.133 62.861 63.100 -0.177 0.000 0.781 266 P CB 0.292 31.908 31.700 -0.140 0.000 0.906 267 Y N 0.102 120.389 120.300 -0.022 0.000 2.300 267 Y HA 0.096 4.646 4.550 0.000 0.000 0.328 267 Y C 1.727 177.688 175.900 0.101 0.000 1.270 267 Y CA 0.128 58.260 58.100 0.054 0.000 1.352 267 Y CB 0.243 38.738 38.460 0.057 0.000 1.286 267 Y HN 0.416 nan 8.280 nan 0.000 0.536 268 H N 3.360 122.580 119.070 0.250 0.000 3.157 268 H HA -0.158 4.398 4.556 0.000 0.000 0.299 268 H C 0.513 175.989 175.328 0.247 0.000 0.961 268 H CA 0.834 57.002 56.048 0.201 0.000 1.428 268 H CB 0.092 29.968 29.762 0.191 0.000 1.459 268 H HN 0.953 nan 8.280 nan 0.000 0.566 269 Y N 4.586 124.768 120.300 -0.197 0.000 2.060 269 Y HA -0.310 4.240 4.550 -0.000 0.000 0.276 269 Y C 2.342 178.236 175.900 -0.010 0.000 1.127 269 Y CA 1.238 59.281 58.100 -0.094 0.000 1.104 269 Y CB -0.152 38.225 38.460 -0.139 0.000 0.983 269 Y HN 0.780 nan 8.280 nan 0.000 0.483 270 A N 0.220 123.011 122.820 -0.048 0.000 1.958 270 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 270 A C 2.047 179.741 177.584 0.184 0.000 1.178 270 A CA 2.061 54.101 52.037 0.005 0.000 0.642 270 A CB -1.155 17.881 19.000 0.060 0.000 0.816 270 A HN 0.599 nan 8.150 nan 0.000 0.453 271 L N -0.054 121.404 121.223 0.393 0.000 2.044 271 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 271 L C 2.500 179.501 176.870 0.218 0.000 1.075 271 L CA 2.376 57.397 54.840 0.301 0.000 0.747 271 L CB -0.694 41.524 42.059 0.265 0.000 0.903 271 L HN 0.523 nan 8.230 nan 0.000 0.435 272 R N 0.037 120.663 120.500 0.210 0.000 2.083 272 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 272 R C 2.188 178.538 176.300 0.084 0.000 1.137 272 R CA 1.958 58.132 56.100 0.123 0.000 0.951 272 R CB -0.373 30.015 30.300 0.148 0.000 0.851 272 R HN 0.384 nan 8.270 nan 0.000 0.434 273 K N -0.413 120.054 120.400 0.110 0.000 2.103 273 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 273 K C 2.218 178.846 176.600 0.047 0.000 1.048 273 K CA 1.634 57.946 56.287 0.042 0.000 0.930 273 K CB -0.471 32.008 32.500 -0.034 0.000 0.716 273 K HN 0.483 nan 8.250 nan 0.000 0.444 274 H N 0.938 120.003 119.070 -0.009 0.000 2.352 274 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 274 H C 2.094 177.413 175.328 -0.015 0.000 1.097 274 H CA 1.391 57.441 56.048 0.002 0.000 1.311 274 H CB 0.081 29.873 29.762 0.051 0.000 1.377 274 H HN 0.105 nan 8.280 nan 0.000 0.504 275 L N 0.079 121.246 121.223 -0.094 0.000 2.083 275 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 275 L C 2.832 179.537 176.870 -0.275 0.000 1.083 275 L CA 0.692 55.407 54.840 -0.208 0.000 0.752 275 L CB -0.250 41.709 42.059 -0.167 0.000 0.899 275 L HN 0.135 nan 8.230 nan 0.000 0.433 276 V N -0.424 119.323 119.914 -0.278 0.000 2.255 276 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 276 V C 2.565 178.429 176.094 -0.384 0.000 1.051 276 V CA 1.746 63.764 62.300 -0.471 0.000 1.018 276 V CB -0.508 31.133 31.823 -0.304 0.000 0.641 276 V HN 0.434 nan 8.190 nan 0.000 0.445 277 E N 0.046 120.118 120.200 -0.213 0.000 2.097 277 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 277 E C 2.205 178.702 176.600 -0.171 0.000 1.000 277 E CA 1.312 57.626 56.400 -0.144 0.000 0.804 277 E CB -0.478 29.193 29.700 -0.047 0.000 0.740 277 E HN 0.535 nan 8.360 nan 0.000 0.454 278 L N 0.374 121.454 121.223 -0.239 0.000 2.012 278 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 278 L C 2.548 179.334 176.870 -0.141 0.000 1.073 278 L CA 1.305 56.030 54.840 -0.193 0.000 0.748 278 L CB -0.534 41.390 42.059 -0.225 0.000 0.891 278 L HN 0.078 nan 8.230 nan 0.000 0.431 279 A N 0.081 122.784 122.820 -0.195 0.000 1.877 279 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 279 A C 2.310 179.834 177.584 -0.100 0.000 1.186 279 A CA 1.746 53.697 52.037 -0.143 0.000 0.620 279 A CB -0.369 18.476 19.000 -0.259 0.000 0.822 279 A HN 0.326 nan 8.150 nan 0.000 0.443 280 K N -0.828 119.488 120.400 -0.140 0.000 2.009 280 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 280 K C 2.065 178.516 176.600 -0.248 0.000 1.049 280 K CA 1.886 58.112 56.287 -0.101 0.000 0.929 280 K CB -0.709 31.755 32.500 -0.061 0.000 0.714 280 K HN 0.460 nan 8.250 nan 0.000 0.440 281 T N 1.521 115.961 114.554 -0.191 0.000 2.778 281 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 281 T C 1.247 175.802 174.700 -0.241 0.000 1.050 281 T CA 1.245 63.230 62.100 -0.191 0.000 1.137 281 T CB -0.145 68.675 68.868 -0.080 0.000 0.860 281 T HN 0.276 nan 8.240 nan 0.000 0.468 282 N N -0.008 118.592 118.700 -0.166 0.000 2.203 282 N HA 0.013 4.753 4.740 -0.000 0.000 0.207 282 N C -0.711 174.849 175.510 0.084 0.000 1.130 282 N CA -0.045 53.008 53.050 0.004 0.000 0.861 282 N CB 0.389 38.919 38.487 0.070 0.000 1.005 282 N HN 0.447 nan 8.380 nan 0.000 0.507 283 H N 0.016 119.126 119.070 0.068 0.000 2.770 283 H HA -0.129 4.427 4.556 -0.000 0.000 0.309 283 H C -0.190 175.184 175.328 0.077 0.000 1.206 283 H CA 0.646 56.736 56.048 0.070 0.000 1.147 283 H CB -1.964 27.837 29.762 0.065 0.000 1.422 283 H HN 0.334 nan 8.280 nan 0.000 0.420 284 I N 1.638 122.270 120.570 0.103 0.000 2.331 284 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 284 I C 0.866 176.963 176.117 -0.032 0.000 0.998 284 I CA -0.395 60.931 61.300 0.043 0.000 1.267 284 I CB 1.278 39.336 38.000 0.097 0.000 1.386 284 I HN -0.042 nan 8.210 nan 0.000 0.476 285 E N 7.003 126.943 120.200 -0.432 0.000 2.299 285 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 285 E C -1.114 175.396 176.600 -0.150 0.000 1.043 285 E CA 0.139 56.326 56.400 -0.354 0.000 0.895 285 E CB 0.737 30.106 29.700 -0.551 0.000 1.011 285 E HN 0.470 nan 8.360 nan 0.000 0.432 286 Y N -0.074 120.164 120.300 -0.102 0.000 2.609 286 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 286 Y C -0.632 175.265 175.900 -0.004 0.000 1.058 286 Y CA -1.278 56.800 58.100 -0.037 0.000 1.055 286 Y CB 1.595 40.035 38.460 -0.034 0.000 1.292 286 Y HN 0.053 nan 8.280 nan 0.000 0.476 287 K N 1.555 122.007 120.400 0.087 0.000 2.426 287 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 287 K C -1.730 174.970 176.600 0.167 0.000 0.941 287 K CA -1.198 55.113 56.287 0.040 0.000 0.808 287 K CB 3.238 35.748 32.500 0.016 0.000 1.265 287 K HN 0.576 nan 8.250 nan 0.000 0.432 288 V N 2.824 122.823 119.914 0.141 0.000 2.383 288 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 288 V C -0.359 175.743 176.094 0.013 0.000 1.036 288 V CA -0.363 61.993 62.300 0.094 0.000 0.889 288 V CB 1.163 33.057 31.823 0.119 0.000 0.985 288 V HN 0.673 nan 8.190 nan 0.000 0.459 289 D N 3.681 124.041 120.400 -0.067 0.000 2.477 289 D HA 0.612 5.252 4.640 -0.000 0.000 0.234 289 D C -0.639 175.508 176.300 -0.255 0.000 1.048 289 D CA -0.354 53.575 54.000 -0.119 0.000 0.959 289 D CB 2.865 43.616 40.800 -0.082 0.000 1.408 289 D HN 0.292 nan 8.370 nan 0.000 0.496 290 I N 1.549 122.004 120.570 -0.191 0.000 2.406 290 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 290 I C -0.969 175.066 176.117 -0.137 0.000 0.999 290 I CA -0.829 60.350 61.300 -0.202 0.000 1.124 290 I CB 1.051 38.999 38.000 -0.086 0.000 1.289 290 I HN 0.110 nan 8.210 nan 0.000 0.441 291 Y N 6.737 126.971 120.300 -0.110 0.000 2.385 291 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 291 Y C -1.889 173.818 175.900 -0.323 0.000 0.965 291 Y CA -3.300 54.630 58.100 -0.283 0.000 1.180 291 Y CB 0.227 38.453 38.460 -0.389 0.000 1.139 291 Y HN 0.407 nan 8.280 nan 0.000 0.502 292 P HA -0.022 nan 4.420 nan 0.000 0.258 292 P C -1.229 176.096 177.300 0.041 0.000 1.319 292 P CA 0.766 63.851 63.100 -0.025 0.000 0.785 292 P CB -0.490 31.248 31.700 0.063 0.000 1.252 293 Y N -6.026 114.349 120.300 0.126 0.000 2.470 293 Y HA 0.606 5.156 4.550 -0.000 0.000 0.341 293 Y C 0.717 176.697 175.900 0.134 0.000 1.021 293 Y CA -2.592 55.572 58.100 0.107 0.000 1.025 293 Y CB -0.326 38.194 38.460 0.101 0.000 1.266 293 Y HN -0.071 nan 8.280 nan 0.000 0.448 304 A N 1.031 123.831 122.820 -0.034 0.000 2.503 304 A HA 0.524 4.844 4.320 -0.000 0.000 0.263 304 A C 2.150 179.736 177.584 0.004 0.000 1.258 304 A CA 1.212 53.258 52.037 0.014 0.000 0.936 304 A CB -0.175 18.809 19.000 -0.027 0.000 1.070 304 A HN 1.355 nan 8.150 nan 0.000 0.522 305 G N 0.238 109.000 108.800 -0.063 0.000 2.469 305 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.220 305 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.220 305 G C 0.478 175.199 174.900 -0.298 0.000 1.136 305 G CA 0.517 45.478 45.100 -0.232 0.000 0.759 305 G HN 0.408 nan 8.290 nan 0.000 0.562 306 F N 0.330 120.291 119.950 0.018 0.000 2.384 306 F HA 0.325 4.852 4.527 0.000 0.000 0.338 306 F C 0.257 176.068 175.800 0.017 0.000 1.103 306 F CA -1.231 56.781 58.000 0.021 0.000 1.157 306 F CB 1.085 40.107 39.000 0.038 0.000 1.167 306 F HN -0.148 nan 8.300 nan 0.000 0.529 307 D N 3.253 123.759 120.400 0.176 0.000 2.455 307 D HA 0.357 4.997 4.640 -0.000 0.000 0.234 307 D C -0.950 175.394 176.300 0.073 0.000 1.224 307 D CA 0.261 54.320 54.000 0.098 0.000 0.999 307 D CB 0.047 40.883 40.800 0.060 0.000 1.072 307 D HN 0.220 nan 8.370 nan 0.000 0.514 308 V N 2.618 122.566 119.914 0.056 0.000 3.114 308 V HA 0.410 4.530 4.120 -0.000 0.000 0.308 308 V C 0.016 176.072 176.094 -0.063 0.000 1.168 308 V CA -1.245 61.036 62.300 -0.032 0.000 1.015 308 V CB 2.304 34.061 31.823 -0.109 0.000 1.050 308 V HN 0.184 nan 8.190 nan 0.000 0.433 309 K N 0.986 121.291 120.400 -0.158 0.000 2.205 309 K HA 0.588 4.908 4.320 -0.000 0.000 0.279 309 K C -1.066 175.467 176.600 -0.111 0.000 1.027 309 K CA -0.473 55.660 56.287 -0.256 0.000 0.932 309 K CB 0.861 32.976 32.500 -0.642 0.000 1.032 309 K HN 0.713 nan 8.250 nan 0.000 0.466 310 H N -0.018 119.113 119.070 0.101 0.000 2.469 310 H HA 0.572 5.128 4.556 -0.000 0.000 0.342 310 H C -1.013 174.532 175.328 0.361 0.000 1.115 310 H CA -0.352 55.837 56.048 0.236 0.000 1.204 310 H CB 1.817 31.712 29.762 0.221 0.000 1.492 310 H HN 0.767 nan 8.280 nan 0.000 0.499 311 A N 3.573 126.617 122.820 0.374 0.000 2.572 311 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 311 A C -1.873 175.574 177.584 -0.228 0.000 1.072 311 A CA -0.669 51.380 52.037 0.020 0.000 0.691 311 A CB 1.546 20.512 19.000 -0.057 0.000 1.291 311 A HN 0.614 nan 8.150 nan 0.000 0.404 312 L N 2.775 123.683 121.223 -0.525 0.000 2.470 312 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 312 L C -1.427 175.315 176.870 -0.212 0.000 0.964 312 L CA -0.727 53.879 54.840 -0.390 0.000 0.839 312 L CB 1.512 43.171 42.059 -0.666 0.000 1.276 312 L HN 0.916 nan 8.230 nan 0.000 0.403 313 I N 1.002 121.530 120.570 -0.070 0.000 3.095 313 I HA 1.013 5.183 4.170 -0.000 0.000 0.310 313 I C -0.684 175.474 176.117 0.068 0.000 1.196 313 I CA -0.610 60.688 61.300 -0.002 0.000 0.985 313 I CB 2.555 40.532 38.000 -0.038 0.000 1.250 313 I HN 0.582 nan 8.210 nan 0.000 0.446 314 G N 1.449 110.311 108.800 0.103 0.000 2.576 314 G HA2 0.660 4.620 3.960 -0.000 0.000 0.290 314 G HA3 0.660 4.620 3.960 -0.000 0.000 0.290 314 G C -1.296 173.657 174.900 0.089 0.000 1.442 314 G CA -0.409 44.742 45.100 0.086 0.000 0.792 314 G HN 1.064 nan 8.290 nan 0.000 0.491 315 A N -0.671 122.188 122.820 0.065 0.000 2.507 315 A HA 0.588 4.908 4.320 -0.000 0.000 0.235 315 A C 1.122 178.738 177.584 0.054 0.000 1.070 315 A CA 0.739 52.814 52.037 0.065 0.000 0.768 315 A CB 0.049 19.073 19.000 0.040 0.000 1.011 315 A HN 1.964 nan 8.150 nan 0.000 0.502 316 G N -0.015 108.820 108.800 0.058 0.000 2.380 316 G HA2 0.468 4.428 3.960 -0.000 0.000 0.262 316 G HA3 0.468 4.428 3.960 -0.000 0.000 0.262 316 G C -0.418 174.480 174.900 -0.003 0.000 1.243 316 G CA -0.258 44.866 45.100 0.039 0.000 0.865 316 G HN 0.863 nan 8.290 nan 0.000 0.513 317 I N 1.767 122.326 120.570 -0.018 0.000 2.499 317 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 317 I C -1.146 174.954 176.117 -0.030 0.000 1.048 317 I CA -0.945 60.337 61.300 -0.029 0.000 1.062 317 I CB 2.106 40.079 38.000 -0.046 0.000 1.238 317 I HN 0.455 nan 8.210 nan 0.000 0.426 318 D N 4.681 125.069 120.400 -0.020 0.000 2.302 318 D HA 0.214 4.854 4.640 -0.000 0.000 0.248 318 D C 0.191 176.488 176.300 -0.006 0.000 1.094 318 D CA 0.788 54.782 54.000 -0.010 0.000 0.897 318 D CB 0.973 41.766 40.800 -0.013 0.000 1.200 318 D HN 0.621 nan 8.370 nan 0.000 0.429 319 S N 2.323 118.024 115.700 0.002 0.000 3.310 319 S HA -0.234 4.236 4.470 -0.000 0.000 0.381 319 S C 0.025 174.597 174.600 -0.046 0.000 0.908 319 S CA 0.600 58.804 58.200 0.006 0.000 1.333 319 S CB -1.591 61.642 63.200 0.056 0.000 0.931 319 S HN 0.560 nan 8.310 nan 0.000 0.570 320 S N 2.446 118.086 115.700 -0.100 0.000 2.566 320 S HA 0.277 4.747 4.470 -0.000 0.000 0.280 320 S C 1.044 175.483 174.600 -0.269 0.000 1.343 320 S CA 1.200 59.264 58.200 -0.227 0.000 1.036 320 S CB -0.279 62.732 63.200 -0.314 0.000 0.866 320 S HN 1.317 nan 8.310 nan 0.000 0.526 321 H N -0.050 118.945 119.070 -0.126 0.000 3.612 321 H HA -0.235 4.321 4.556 -0.000 0.000 0.212 321 H C 0.110 175.246 175.328 -0.320 0.000 1.041 321 H CA 0.801 56.737 56.048 -0.188 0.000 1.205 321 H CB -1.425 28.238 29.762 -0.165 0.000 1.159 321 H HN 0.822 nan 8.280 nan 0.000 0.323 322 A N 0.269 122.924 122.820 -0.275 0.000 2.547 322 A HA 0.501 4.821 4.320 -0.000 0.000 0.279 322 A C -0.349 176.896 177.584 -0.565 0.000 1.088 322 A CA -0.277 51.346 52.037 -0.690 0.000 0.796 322 A CB 0.218 18.888 19.000 -0.551 0.000 1.308 322 A HN 0.459 nan 8.150 nan 0.000 0.415 323 F N -0.046 119.873 119.950 -0.053 0.000 2.457 323 F HA -0.207 4.320 4.527 -0.000 0.000 0.290 323 F C 0.525 176.305 175.800 -0.032 0.000 1.058 323 F CA 0.954 58.929 58.000 -0.042 0.000 1.051 323 F CB -1.537 37.434 39.000 -0.048 0.000 1.331 323 F HN 0.706 nan 8.300 nan 0.000 0.814 324 E N 1.660 121.905 120.200 0.076 0.000 2.319 324 E HA 0.758 5.108 4.350 -0.000 0.000 0.268 324 E C 0.169 176.795 176.600 0.042 0.000 1.050 324 E CA -1.028 55.393 56.400 0.036 0.000 0.878 324 E CB 1.751 31.456 29.700 0.009 0.000 1.066 324 E HN 0.466 nan 8.360 nan 0.000 0.406 325 R N 0.726 121.240 120.500 0.024 0.000 2.594 325 R HA 0.372 4.712 4.340 -0.000 0.000 0.265 325 R C -1.519 174.803 176.300 0.036 0.000 1.070 325 R CA -0.288 55.831 56.100 0.032 0.000 0.909 325 R CB 2.223 32.522 30.300 -0.003 0.000 1.243 325 R HN 0.592 nan 8.270 nan 0.000 0.455 326 T N 0.399 115.002 114.554 0.082 0.000 2.812 326 T HA 0.363 4.713 4.350 -0.000 0.000 0.294 326 T C -1.796 173.016 174.700 0.187 0.000 1.159 326 T CA -0.516 61.629 62.100 0.074 0.000 1.008 326 T CB 1.291 70.174 68.868 0.023 0.000 1.289 326 T HN 0.595 nan 8.240 nan 0.000 0.514 327 H N 1.311 120.360 119.070 -0.035 0.000 2.524 327 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 327 H C 1.190 176.474 175.328 -0.073 0.000 1.136 327 H CA 0.100 56.087 56.048 -0.102 0.000 1.193 327 H CB 2.171 31.781 29.762 -0.254 0.000 1.558 327 H HN 1.002 nan 8.280 nan 0.000 0.515 328 E N 2.371 122.235 120.200 -0.560 0.000 2.197 328 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 328 E C 1.243 177.737 176.600 -0.178 0.000 1.029 328 E CA 2.578 58.761 56.400 -0.362 0.000 0.828 328 E CB -0.033 29.411 29.700 -0.427 0.000 0.737 328 E HN 0.598 nan 8.360 nan 0.000 0.464 329 S N 0.073 115.752 115.700 -0.035 0.000 2.399 329 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 329 S C 2.178 176.773 174.600 -0.009 0.000 1.022 329 S CA 1.208 59.432 58.200 0.039 0.000 0.983 329 S CB -0.356 63.015 63.200 0.284 0.000 0.803 329 S HN 0.331 nan 8.310 nan 0.000 0.480 330 S N 1.290 117.063 115.700 0.122 0.000 2.383 330 S HA 0.093 4.563 4.470 -0.000 0.000 0.227 330 S C 1.724 176.380 174.600 0.095 0.000 1.026 330 S CA 0.847 59.136 58.200 0.149 0.000 0.981 330 S CB -0.541 62.716 63.200 0.096 0.000 0.818 330 S HN 0.587 nan 8.310 nan 0.000 0.472 331 I N 1.357 121.943 120.570 0.027 0.000 2.286 331 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 331 I C 2.762 178.894 176.117 0.025 0.000 1.104 331 I CA 0.923 62.236 61.300 0.021 0.000 1.397 331 I CB -0.499 37.490 38.000 -0.018 0.000 1.072 331 I HN 0.353 nan 8.210 nan 0.000 0.417 332 A N 0.565 123.365 122.820 -0.032 0.000 1.851 332 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 332 A C 2.207 179.798 177.584 0.013 0.000 1.195 332 A CA 1.826 53.838 52.037 -0.042 0.000 0.622 332 A CB -1.053 17.876 19.000 -0.118 0.000 0.831 332 A HN 0.403 nan 8.150 nan 0.000 0.444 333 H N -0.146 118.985 119.070 0.102 0.000 2.321 333 H HA -0.123 4.433 4.556 0.000 0.000 0.295 333 H C 2.380 177.771 175.328 0.105 0.000 1.102 333 H CA 2.040 58.154 56.048 0.110 0.000 1.266 333 H CB -1.165 28.673 29.762 0.125 0.000 1.363 333 H HN 0.482 nan 8.280 nan 0.000 0.492 334 T N 1.220 115.904 114.554 0.217 0.000 2.674 334 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 334 T C 1.874 176.661 174.700 0.145 0.000 1.039 334 T CA 1.337 63.531 62.100 0.157 0.000 1.150 334 T CB -0.153 68.787 68.868 0.121 0.000 0.864 334 T HN 0.490 nan 8.240 nan 0.000 0.427 335 E N 1.096 121.375 120.200 0.132 0.000 2.147 335 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 335 E C 2.424 179.115 176.600 0.152 0.000 1.005 335 E CA 1.200 57.684 56.400 0.140 0.000 0.810 335 E CB -0.219 29.562 29.700 0.135 0.000 0.736 335 E HN 0.522 nan 8.360 nan 0.000 0.460 336 A N 0.891 123.802 122.820 0.153 0.000 1.930 336 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 336 A C 2.108 179.812 177.584 0.201 0.000 1.176 336 A CA 0.544 52.679 52.037 0.164 0.000 0.632 336 A CB -0.290 18.809 19.000 0.165 0.000 0.819 336 A HN 0.193 nan 8.150 nan 0.000 0.445 337 L N -0.296 121.031 121.223 0.173 0.000 2.141 337 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 337 L C 2.265 179.239 176.870 0.174 0.000 1.094 337 L CA 1.508 56.430 54.840 0.137 0.000 0.763 337 L CB -0.330 41.779 42.059 0.083 0.000 0.908 337 L HN 0.127 nan 8.230 nan 0.000 0.437 338 V N -1.196 118.837 119.914 0.198 0.000 2.427 338 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 338 V C 2.188 178.450 176.094 0.280 0.000 1.051 338 V CA 1.875 64.322 62.300 0.245 0.000 1.048 338 V CB -0.656 31.300 31.823 0.222 0.000 0.666 338 V HN 0.611 nan 8.190 nan 0.000 0.456 339 Y N 1.124 121.503 120.300 0.130 0.000 2.114 339 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 339 Y C 2.411 178.363 175.900 0.086 0.000 1.143 339 Y CA 1.996 60.153 58.100 0.094 0.000 1.135 339 Y CB -0.374 38.115 38.460 0.048 0.000 0.980 339 Y HN 0.183 nan 8.280 nan 0.000 0.499 340 A N -0.551 122.373 122.820 0.172 0.000 1.933 340 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 340 A C 2.140 179.729 177.584 0.008 0.000 1.175 340 A CA 1.659 53.730 52.037 0.057 0.000 0.628 340 A CB -1.634 17.427 19.000 0.100 0.000 0.814 340 A HN 0.791 nan 8.150 nan 0.000 0.444 341 Y N -0.022 120.251 120.300 -0.045 0.000 2.128 341 Y HA -0.072 4.478 4.550 -0.000 0.000 0.284 341 Y C 1.370 177.257 175.900 -0.021 0.000 1.154 341 Y CA 1.507 59.584 58.100 -0.039 0.000 1.149 341 Y CB -0.282 38.168 38.460 -0.016 0.000 0.976 341 Y HN 0.135 nan 8.280 nan 0.000 0.505 345 N N 0.449 119.226 118.700 0.127 0.000 2.408 345 N HA 0.491 5.231 4.740 -0.000 0.000 0.260 345 N C -0.001 175.524 175.510 0.025 0.000 1.242 345 N CA -0.539 52.612 53.050 0.168 0.000 0.959 345 N CB -0.055 38.486 38.487 0.089 0.000 1.201 345 N HN 0.656 nan 8.380 nan 0.000 0.511 346 L N 0.669 121.863 121.223 -0.049 0.000 2.479 346 L HA 0.129 4.469 4.340 -0.000 0.000 0.270 346 L C 0.579 177.323 176.870 -0.210 0.000 1.236 346 L CA -0.375 54.311 54.840 -0.256 0.000 0.823 346 L CB 0.162 42.008 42.059 -0.356 0.000 1.098 346 L HN 0.441 nan 8.230 nan 0.000 0.500 347 I N 0.879 121.320 120.570 -0.215 0.000 2.385 347 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 347 I C 0.699 176.754 176.117 -0.103 0.000 0.988 347 I CA 0.005 61.188 61.300 -0.195 0.000 1.265 347 I CB 1.207 39.095 38.000 -0.187 0.000 1.388 347 I HN 0.746 nan 8.210 nan 0.000 0.480 348 E N 0.000 120.152 120.200 -0.080 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 348 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440