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 1lyx_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.282 176.300 -0.031 0.000 0.893 3 R CA 0.000 56.105 56.100 0.008 0.000 0.921 3 R CB 0.000 30.341 30.300 0.069 0.000 0.687 4 K N 1.896 122.317 120.400 0.035 0.000 2.383 4 K HA 0.147 4.481 4.320 0.024 0.000 0.286 4 K C -0.467 176.241 176.600 0.181 0.000 1.051 4 K CA -0.044 56.273 56.287 0.050 0.000 0.974 4 K CB 0.393 32.954 32.500 0.101 0.000 0.968 4 K HN 0.334 nan 8.250 nan 0.000 0.475 5 Y N 1.820 122.152 120.300 0.054 0.000 2.511 5 Y HA -0.014 4.538 4.550 0.002 0.000 0.347 5 Y C 0.214 176.179 175.900 0.108 0.000 1.257 5 Y CA -0.454 57.670 58.100 0.040 0.000 1.469 5 Y CB 0.484 38.925 38.460 -0.032 0.000 1.353 5 Y HN 0.472 nan 8.280 nan 0.000 0.617 6 F N 1.981 121.978 119.950 0.077 0.000 2.557 6 F HA 0.544 5.082 4.527 0.019 0.000 0.316 6 F C -1.643 174.141 175.800 -0.026 0.000 1.141 6 F CA -0.796 57.217 58.000 0.020 0.000 0.922 6 F CB 1.084 40.109 39.000 0.043 0.000 1.194 6 F HN 0.043 nan 8.300 nan 0.000 0.443 7 V N 5.426 125.262 119.914 -0.130 0.000 2.443 7 V HA 0.780 4.915 4.120 0.024 0.000 0.293 7 V C -0.477 175.628 176.094 0.018 0.000 1.021 7 V CA -0.667 61.671 62.300 0.063 0.000 0.848 7 V CB 1.339 33.168 31.823 0.010 0.000 0.998 7 V HN 0.911 nan 8.190 nan 0.000 0.424 8 A N 3.873 126.857 122.820 0.274 0.000 2.318 8 A HA 0.912 5.246 4.320 0.024 0.000 0.324 8 A C 0.075 177.827 177.584 0.281 0.000 1.170 8 A CA -0.395 51.822 52.037 0.299 0.000 0.810 8 A CB 1.374 20.696 19.000 0.537 0.000 1.198 8 A HN 1.301 nan 8.150 nan 0.000 0.484 9 A N 2.783 125.693 122.820 0.149 0.000 2.253 9 A HA 0.551 4.885 4.320 0.024 0.000 0.316 9 A C -0.138 177.446 177.584 0.000 0.000 1.327 9 A CA -0.564 51.407 52.037 -0.109 0.000 0.917 9 A CB -0.176 18.579 19.000 -0.408 0.000 1.162 9 A HN 0.749 nan 8.150 nan 0.000 0.535 10 N N 3.003 121.739 118.700 0.060 0.000 2.589 10 N HA 0.167 4.922 4.740 0.024 0.000 0.232 10 N C 0.056 175.673 175.510 0.178 0.000 1.015 10 N CA -0.701 52.393 53.050 0.073 0.000 0.931 10 N CB 0.170 38.645 38.487 -0.020 0.000 1.150 10 N HN 0.652 nan 8.380 nan 0.000 0.512 11 W N 3.422 124.743 121.300 0.035 0.000 2.825 11 W HA 0.100 4.773 4.660 0.022 0.000 0.243 11 W C 1.055 177.573 176.519 -0.002 0.000 1.293 11 W CA -0.263 57.084 57.345 0.004 0.000 1.403 11 W CB -0.703 28.771 29.460 0.022 0.000 1.134 11 W HN 0.539 nan 8.180 nan 0.000 0.666 12 K N -1.152 119.355 120.400 0.179 0.000 2.086 12 K HA -0.358 3.977 4.320 0.024 0.000 0.169 12 K C 0.355 177.013 176.600 0.096 0.000 1.526 12 K CA 1.427 57.754 56.287 0.067 0.000 0.602 12 K CB -1.637 30.878 32.500 0.025 0.000 0.605 12 K HN 0.038 nan 8.250 nan 0.000 0.921 13 C N 3.402 122.734 119.300 0.054 0.000 2.560 13 C HA 0.363 4.837 4.460 0.024 0.000 0.506 13 C C -0.803 174.211 174.990 0.041 0.000 1.116 13 C CA -0.252 58.792 59.018 0.043 0.000 1.425 13 C CB -2.345 25.404 27.740 0.015 0.000 1.543 13 C HN 0.444 nan 8.230 nan 0.000 0.586 14 N N 0.522 119.266 118.700 0.074 0.000 2.416 14 N HA 0.838 5.592 4.740 0.024 0.000 0.276 14 N C -0.533 175.005 175.510 0.047 0.000 1.261 14 N CA 0.359 53.425 53.050 0.027 0.000 0.790 14 N CB 1.873 40.340 38.487 -0.034 0.000 1.554 14 N HN 0.706 nan 8.380 nan 0.000 0.481 15 G N -0.425 108.366 108.800 -0.014 0.000 2.484 15 G HA2 0.287 4.261 3.960 0.024 0.000 0.685 15 G HA3 0.287 4.261 3.960 0.024 0.000 0.685 15 G C -1.027 173.893 174.900 0.033 0.000 1.294 15 G CA -0.472 44.590 45.100 -0.063 0.000 0.879 15 G HN 0.862 nan 8.290 nan 0.000 0.646 16 T N -1.104 113.374 114.554 -0.127 0.000 2.883 16 T HA 0.682 5.046 4.350 0.024 0.000 0.296 16 T C 1.573 176.130 174.700 -0.237 0.000 1.117 16 T CA -0.273 61.764 62.100 -0.105 0.000 1.006 16 T CB 1.675 70.498 68.868 -0.076 0.000 1.191 16 T HN 0.831 nan 8.240 nan 0.000 0.508 17 L N 0.361 121.447 121.223 -0.229 0.000 2.081 17 L HA -0.112 4.243 4.340 0.024 0.000 0.212 17 L C 2.747 179.561 176.870 -0.093 0.000 1.080 17 L CA 1.468 56.131 54.840 -0.295 0.000 0.754 17 L CB -0.454 41.389 42.059 -0.360 0.000 0.893 17 L HN 0.713 nan 8.230 nan 0.000 0.433 18 E N -0.231 119.911 120.200 -0.098 0.000 2.072 18 E HA -0.139 4.225 4.350 0.024 0.000 0.190 18 E C 2.398 178.935 176.600 -0.106 0.000 0.982 18 E CA 1.505 57.862 56.400 -0.072 0.000 0.803 18 E CB -0.314 29.346 29.700 -0.067 0.000 0.755 18 E HN 0.515 nan 8.360 nan 0.000 0.453 19 S N 0.802 116.414 115.700 -0.148 0.000 2.399 19 S HA -0.086 4.398 4.470 0.024 0.000 0.231 19 S C 2.169 176.599 174.600 -0.283 0.000 1.022 19 S CA 0.726 58.805 58.200 -0.202 0.000 0.983 19 S CB -0.480 62.589 63.200 -0.219 0.000 0.803 19 S HN 0.169 nan 8.310 nan 0.000 0.480 20 I N 1.370 121.773 120.570 -0.278 0.000 2.353 20 I HA -0.098 4.086 4.170 0.024 0.000 0.248 20 I C 2.786 178.770 176.117 -0.221 0.000 1.119 20 I CA 1.326 62.440 61.300 -0.311 0.000 1.417 20 I CB -0.269 37.626 38.000 -0.175 0.000 1.078 20 I HN 0.342 nan 8.210 nan 0.000 0.421 21 K N 0.881 121.207 120.400 -0.122 0.000 2.057 21 K HA -0.147 4.187 4.320 0.024 0.000 0.207 21 K C 2.244 178.760 176.600 -0.140 0.000 1.049 21 K CA 1.711 57.928 56.287 -0.117 0.000 0.931 21 K CB 0.066 32.541 32.500 -0.042 0.000 0.714 21 K HN 0.134 nan 8.250 nan 0.000 0.440 22 S N 0.973 116.587 115.700 -0.143 0.000 2.368 22 S HA -0.129 4.355 4.470 0.024 0.000 0.224 22 S C 1.716 176.209 174.600 -0.177 0.000 1.029 22 S CA 0.982 59.104 58.200 -0.131 0.000 0.988 22 S CB -0.250 62.880 63.200 -0.117 0.000 0.838 22 S HN 0.208 nan 8.310 nan 0.000 0.462 23 L N 2.106 123.154 121.223 -0.291 0.000 2.027 23 L HA -0.092 4.263 4.340 0.024 0.000 0.206 23 L C 2.708 179.225 176.870 -0.588 0.000 1.074 23 L CA 2.202 56.767 54.840 -0.458 0.000 0.745 23 L CB -1.455 40.203 42.059 -0.669 0.000 0.898 23 L HN 0.500 nan 8.230 nan 0.000 0.433 24 T N -3.329 110.951 114.554 -0.458 0.000 2.803 24 T HA -0.215 4.149 4.350 0.024 0.000 0.269 24 T C 1.939 176.542 174.700 -0.162 0.000 1.052 24 T CA 1.426 63.310 62.100 -0.360 0.000 1.136 24 T CB -0.759 67.964 68.868 -0.242 0.000 0.864 24 T HN 0.380 nan 8.240 nan 0.000 0.467 25 N N 1.164 119.793 118.700 -0.119 0.000 2.069 25 N HA -0.106 4.648 4.740 0.024 0.000 0.191 25 N C 2.094 177.640 175.510 0.060 0.000 1.031 25 N CA 1.670 54.705 53.050 -0.026 0.000 0.852 25 N CB -0.326 38.139 38.487 -0.036 0.000 1.018 25 N HN 0.440 nan 8.380 nan 0.000 0.423 26 S N 0.311 116.060 115.700 0.082 0.000 2.368 26 S HA -0.047 4.437 4.470 0.024 0.000 0.224 26 S C 1.750 176.586 174.600 0.393 0.000 1.029 26 S CA 0.689 59.016 58.200 0.212 0.000 0.988 26 S CB -0.307 63.035 63.200 0.236 0.000 0.838 26 S HN 0.275 nan 8.310 nan 0.000 0.462 27 F N 2.659 122.665 119.950 0.094 0.000 2.126 27 F HA -0.047 4.497 4.527 0.027 0.000 0.299 27 F C 2.229 178.208 175.800 0.299 0.000 1.096 27 F CA 0.446 58.539 58.000 0.155 0.000 1.255 27 F CB -1.282 37.623 39.000 -0.158 0.000 0.997 27 F HN 0.186 nan 8.300 nan 0.000 0.479 28 N N 0.402 119.316 118.700 0.357 0.000 2.289 28 N HA -0.154 4.600 4.740 0.024 0.000 0.184 28 N C 1.389 177.070 175.510 0.286 0.000 1.016 28 N CA 0.739 54.001 53.050 0.353 0.000 0.872 28 N CB -0.555 38.036 38.487 0.173 0.000 0.973 28 N HN 0.272 nan 8.380 nan 0.000 0.433 29 N N 0.703 119.547 118.700 0.239 0.000 2.459 29 N HA -0.066 4.688 4.740 0.024 0.000 0.181 29 N C 0.322 175.938 175.510 0.177 0.000 1.046 29 N CA 0.035 53.187 53.050 0.170 0.000 0.904 29 N CB -0.127 38.441 38.487 0.135 0.000 0.964 29 N HN 0.216 nan 8.380 nan 0.000 0.444 30 L N 1.885 123.261 121.223 0.254 0.000 2.418 30 L HA 0.102 4.456 4.340 0.024 0.000 0.274 30 L C -0.264 176.744 176.870 0.229 0.000 1.135 30 L CA -0.301 54.679 54.840 0.234 0.000 0.870 30 L CB 0.331 42.549 42.059 0.265 0.000 1.154 30 L HN -0.089 nan 8.230 nan 0.000 0.462 31 D N 5.364 125.846 120.400 0.137 0.000 2.339 31 D HA 0.379 5.034 4.640 0.024 0.000 0.241 31 D C -0.989 175.374 176.300 0.106 0.000 1.183 31 D CA 0.079 54.110 54.000 0.053 0.000 0.859 31 D CB 0.085 40.900 40.800 0.025 0.000 1.067 31 D HN 0.305 nan 8.370 nan 0.000 0.484 32 F N 1.150 121.047 119.950 -0.088 0.000 2.645 32 F HA 0.440 4.982 4.527 0.026 0.000 0.310 32 F C -1.186 174.544 175.800 -0.118 0.000 1.102 32 F CA -1.279 56.656 58.000 -0.109 0.000 0.952 32 F CB 1.255 40.164 39.000 -0.153 0.000 1.326 32 F HN -0.012 nan 8.300 nan 0.000 0.456 33 D N 4.153 124.575 120.400 0.036 0.000 2.396 33 D HA 0.300 4.954 4.640 0.024 0.000 0.225 33 D C -1.710 174.622 176.300 0.054 0.000 1.121 33 D CA -2.380 51.585 54.000 -0.058 0.000 0.853 33 D CB 1.852 42.645 40.800 -0.011 0.000 1.043 33 D HN 0.392 nan 8.370 nan 0.000 0.500 34 P HA -0.110 nan 4.420 nan 0.000 0.228 34 P C 0.870 178.199 177.300 0.049 0.000 1.151 34 P CA 0.554 63.687 63.100 0.055 0.000 0.770 34 P CB 0.223 31.881 31.700 -0.070 0.000 0.786 35 S N -1.925 113.786 115.700 0.018 0.000 2.575 35 S HA 0.164 4.649 4.470 0.024 0.000 0.215 35 S C 1.536 176.153 174.600 0.029 0.000 0.966 35 S CA 0.018 58.232 58.200 0.022 0.000 0.911 35 S CB -0.221 62.981 63.200 0.003 0.000 0.780 35 S HN -0.013 nan 8.310 nan 0.000 0.514 36 K N 0.171 120.595 120.400 0.040 0.000 2.425 36 K HA 0.461 4.795 4.320 0.024 0.000 0.201 36 K C -0.448 176.174 176.600 0.036 0.000 1.128 36 K CA 0.040 56.343 56.287 0.026 0.000 1.000 36 K CB 0.665 33.177 32.500 0.019 0.000 0.961 36 K HN 0.441 nan 8.250 nan 0.000 0.555 37 L N 1.157 122.422 121.223 0.070 0.000 2.513 37 L HA 0.415 4.769 4.340 0.024 0.000 0.261 37 L C -1.997 174.879 176.870 0.010 0.000 0.945 37 L CA -0.399 54.467 54.840 0.043 0.000 0.848 37 L CB 2.158 44.216 42.059 -0.002 0.000 1.334 37 L HN -0.137 nan 8.230 nan 0.000 0.407 38 D N 3.825 124.192 120.400 -0.054 0.000 2.232 38 D HA 0.526 5.181 4.640 0.024 0.000 0.242 38 D C -0.895 175.132 176.300 -0.454 0.000 1.093 38 D CA 0.136 54.016 54.000 -0.201 0.000 0.845 38 D CB 2.302 42.980 40.800 -0.204 0.000 1.124 38 D HN 0.314 nan 8.370 nan 0.000 0.467 39 V N 3.019 122.696 119.914 -0.395 0.000 2.409 39 V HA 0.288 4.423 4.120 0.024 0.000 0.290 39 V C -0.038 175.891 176.094 -0.276 0.000 1.017 39 V CA -0.777 61.290 62.300 -0.388 0.000 0.841 39 V CB 1.930 33.467 31.823 -0.477 0.000 1.003 39 V HN 0.241 nan 8.190 nan 0.000 0.426 40 V N 5.376 125.046 119.914 -0.406 0.000 2.495 40 V HA 0.594 4.728 4.120 0.024 0.000 0.298 40 V C -0.234 175.640 176.094 -0.367 0.000 1.031 40 V CA -0.720 61.304 62.300 -0.460 0.000 0.871 40 V CB 2.128 33.469 31.823 -0.804 0.000 0.988 40 V HN 0.563 nan 8.190 nan 0.000 0.432 41 V N 4.603 124.238 119.914 -0.464 0.000 2.459 41 V HA 0.522 4.656 4.120 0.024 0.000 0.295 41 V C -0.883 174.784 176.094 -0.712 0.000 1.029 41 V CA -0.393 61.581 62.300 -0.544 0.000 0.874 41 V CB 1.565 33.049 31.823 -0.566 0.000 0.985 41 V HN 0.718 nan 8.190 nan 0.000 0.438 42 F N 6.654 126.354 119.950 -0.417 0.000 2.359 42 F HA 0.472 5.012 4.527 0.022 0.000 0.370 42 F C -2.020 173.653 175.800 -0.212 0.000 1.077 42 F CA -2.195 55.683 58.000 -0.204 0.000 1.136 42 F CB 1.470 40.416 39.000 -0.090 0.000 1.387 42 F HN 0.327 nan 8.300 nan 0.000 0.468 43 P HA 0.235 nan 4.420 nan 0.000 0.281 43 P C -0.257 177.219 177.300 0.294 0.000 1.281 43 P CA -0.331 62.911 63.100 0.236 0.000 0.811 43 P CB 1.780 33.617 31.700 0.228 0.000 1.154 44 V N 1.183 121.293 119.914 0.327 0.000 2.872 44 V HA -0.075 4.059 4.120 0.024 0.000 0.307 44 V C 2.369 178.545 176.094 0.137 0.000 1.072 44 V CA 1.048 63.437 62.300 0.149 0.000 1.148 44 V CB 0.101 31.916 31.823 -0.013 0.000 0.954 44 V HN 0.842 nan 8.190 nan 0.000 0.490 45 S N 3.988 119.732 115.700 0.075 0.000 2.378 45 S HA -0.218 4.266 4.470 0.024 0.000 0.229 45 S C 1.656 176.315 174.600 0.098 0.000 1.052 45 S CA 1.918 60.165 58.200 0.078 0.000 1.084 45 S CB -1.011 62.197 63.200 0.012 0.000 0.950 45 S HN 1.203 nan 8.310 nan 0.000 0.440 46 V N -0.913 119.005 119.914 0.006 0.000 3.241 46 V HA 0.046 4.180 4.120 0.024 0.000 0.269 46 V C 1.722 177.893 176.094 0.128 0.000 1.151 46 V CA 1.687 63.996 62.300 0.014 0.000 1.158 46 V CB -1.654 30.121 31.823 -0.079 0.000 0.764 46 V HN 0.684 nan 8.190 nan 0.000 0.508 47 H N -2.750 116.407 119.070 0.145 0.000 2.586 47 H HA 0.190 4.760 4.556 0.023 0.000 0.273 47 H C 1.711 177.155 175.328 0.193 0.000 0.997 47 H CA 0.414 56.564 56.048 0.169 0.000 1.177 47 H CB 0.314 30.192 29.762 0.194 0.000 1.471 47 H HN 0.480 nan 8.280 nan 0.000 0.538 48 Y N 2.029 122.448 120.300 0.198 0.000 2.081 48 Y HA -0.332 4.231 4.550 0.023 0.000 0.280 48 Y C 2.164 178.124 175.900 0.101 0.000 1.163 48 Y CA 2.256 60.427 58.100 0.119 0.000 1.135 48 Y CB -0.163 38.342 38.460 0.076 0.000 0.970 48 Y HN 0.158 nan 8.280 nan 0.000 0.498 49 D N -1.605 118.906 120.400 0.185 0.000 2.123 49 D HA -0.259 4.395 4.640 0.024 0.000 0.196 49 D C 2.091 178.411 176.300 0.032 0.000 0.992 49 D CA 1.790 55.845 54.000 0.092 0.000 0.833 49 D CB -0.333 40.559 40.800 0.154 0.000 0.954 49 D HN 0.529 nan 8.370 nan 0.000 0.455 50 H N -0.869 118.198 119.070 -0.005 0.000 2.321 50 H HA -0.058 4.513 4.556 0.024 0.000 0.300 50 H C 1.854 177.137 175.328 -0.075 0.000 1.087 50 H CA 2.347 58.378 56.048 -0.029 0.000 1.319 50 H CB -0.422 29.335 29.762 -0.009 0.000 1.379 50 H HN 0.067 nan 8.280 nan 0.000 0.501 51 T N 0.060 114.551 114.554 -0.105 0.000 2.777 51 T HA -0.124 4.240 4.350 0.024 0.000 0.266 51 T C 2.034 176.568 174.700 -0.277 0.000 1.040 51 T CA 1.424 63.408 62.100 -0.194 0.000 1.141 51 T CB -0.200 68.607 68.868 -0.101 0.000 0.868 51 T HN 0.189 nan 8.240 nan 0.000 0.444 52 R N 1.801 122.083 120.500 -0.364 0.000 2.105 52 R HA 0.004 4.358 4.340 0.024 0.000 0.239 52 R C 2.195 178.381 176.300 -0.189 0.000 1.135 52 R CA 1.613 57.508 56.100 -0.340 0.000 0.967 52 R CB -0.336 29.680 30.300 -0.472 0.000 0.861 52 R HN 0.369 nan 8.270 nan 0.000 0.442 53 K N -0.163 120.134 120.400 -0.171 0.000 2.062 53 K HA -0.054 4.280 4.320 0.024 0.000 0.205 53 K C 1.896 178.414 176.600 -0.137 0.000 1.051 53 K CA 1.346 57.560 56.287 -0.121 0.000 0.941 53 K CB -0.073 32.370 32.500 -0.095 0.000 0.719 53 K HN 0.252 nan 8.250 nan 0.000 0.440 54 L N 1.036 122.131 121.223 -0.212 0.000 2.156 54 L HA -0.041 4.313 4.340 0.024 0.000 0.208 54 L C 0.748 177.534 176.870 -0.140 0.000 1.095 54 L CA -0.081 54.638 54.840 -0.202 0.000 0.770 54 L CB -0.147 41.726 42.059 -0.310 0.000 0.914 54 L HN 0.151 nan 8.230 nan 0.000 0.439 55 L N 0.554 121.689 121.223 -0.147 0.000 2.380 55 L HA 0.125 4.479 4.340 0.024 0.000 0.273 55 L C 0.424 177.311 176.870 0.028 0.000 1.138 55 L CA 0.403 55.178 54.840 -0.108 0.000 0.832 55 L CB 0.743 42.698 42.059 -0.172 0.000 1.124 55 L HN 0.122 nan 8.230 nan 0.000 0.454 56 Q N 0.811 120.706 119.800 0.159 0.000 2.417 56 Q HA 0.065 4.419 4.340 0.024 0.000 0.241 56 Q C 1.256 177.369 176.000 0.189 0.000 1.008 56 Q CA 0.490 56.393 55.803 0.167 0.000 0.901 56 Q CB 0.784 29.631 28.738 0.182 0.000 1.259 56 Q HN 0.826 nan 8.270 nan 0.000 0.489 57 S N 1.212 116.959 115.700 0.079 0.000 2.465 57 S HA -0.225 4.259 4.470 0.024 0.000 0.241 57 S C 1.351 175.967 174.600 0.027 0.000 1.000 57 S CA 1.491 59.721 58.200 0.051 0.000 0.964 57 S CB -0.248 62.959 63.200 0.012 0.000 0.763 57 S HN 0.689 nan 8.310 nan 0.000 0.512 58 K N 0.090 120.463 120.400 -0.045 0.000 2.283 58 K HA 0.031 4.365 4.320 0.024 0.000 0.202 58 K C -0.237 176.286 176.600 -0.129 0.000 1.048 58 K CA 0.407 56.542 56.287 -0.252 0.000 0.948 58 K CB -0.413 31.663 32.500 -0.706 0.000 0.742 58 K HN 0.415 nan 8.250 nan 0.000 0.458 59 F N 2.172 122.182 119.950 0.099 0.000 2.394 59 F HA 0.220 4.761 4.527 0.024 0.000 0.340 59 F C 0.484 176.298 175.800 0.023 0.000 1.105 59 F CA -0.744 57.333 58.000 0.128 0.000 1.124 59 F CB 1.618 40.686 39.000 0.115 0.000 1.145 59 F HN -0.128 nan 8.300 nan 0.000 0.505 60 S N 0.698 116.484 115.700 0.144 0.000 2.654 60 S HA 0.723 5.207 4.470 0.024 0.000 0.283 60 S C -0.073 174.501 174.600 -0.044 0.000 1.180 60 S CA -0.761 57.484 58.200 0.075 0.000 1.021 60 S CB 1.567 64.822 63.200 0.092 0.000 1.018 60 S HN 0.709 nan 8.310 nan 0.000 0.532 61 T N -1.525 113.020 114.554 -0.015 0.000 2.883 61 T HA 0.904 5.269 4.350 0.024 0.000 0.296 61 T C -0.161 174.532 174.700 -0.011 0.000 1.117 61 T CA -0.707 61.311 62.100 -0.136 0.000 1.006 61 T CB 1.802 70.590 68.868 -0.133 0.000 1.191 61 T HN 0.866 nan 8.240 nan 0.000 0.508 62 G N -0.031 108.696 108.800 -0.123 0.000 2.606 62 G HA2 0.649 4.624 3.960 0.024 0.000 0.300 62 G HA3 0.649 4.624 3.960 0.024 0.000 0.300 62 G C -1.475 173.598 174.900 0.290 0.000 1.360 62 G CA -0.782 44.368 45.100 0.084 0.000 0.783 62 G HN 1.247 nan 8.290 nan 0.000 0.484 63 I N -2.610 118.179 120.570 0.365 0.000 2.797 63 I HA 0.539 4.723 4.170 0.024 0.000 0.307 63 I C 0.595 176.890 176.117 0.297 0.000 1.033 63 I CA -1.074 60.393 61.300 0.277 0.000 1.071 63 I CB 2.414 40.442 38.000 0.047 0.000 1.255 63 I HN 0.511 nan 8.210 nan 0.000 0.445 64 Q N 1.639 121.528 119.800 0.149 0.000 2.482 64 Q HA 0.110 4.465 4.340 0.024 0.000 0.209 64 Q C -0.373 175.595 176.000 -0.052 0.000 0.961 64 Q CA 0.562 56.358 55.803 -0.011 0.000 0.945 64 Q CB -0.021 28.702 28.738 -0.025 0.000 1.012 64 Q HN 0.708 nan 8.270 nan 0.000 0.515 65 N N -1.480 117.207 118.700 -0.021 0.000 3.265 65 N HA 0.346 5.100 4.740 0.024 0.000 0.235 65 N C -2.262 173.225 175.510 -0.037 0.000 1.343 65 N CA -0.551 52.473 53.050 -0.044 0.000 0.904 65 N CB 1.766 40.213 38.487 -0.067 0.000 1.492 65 N HN -0.118 nan 8.380 nan 0.000 0.504 66 V N 0.396 120.280 119.914 -0.050 0.000 3.147 66 V HA 0.717 4.851 4.120 0.024 0.000 0.306 66 V C -0.607 175.448 176.094 -0.064 0.000 1.209 66 V CA -0.512 61.758 62.300 -0.050 0.000 1.023 66 V CB 2.001 33.795 31.823 -0.047 0.000 1.059 66 V HN 0.818 nan 8.190 nan 0.000 0.435 67 S N 2.326 117.992 115.700 -0.057 0.000 2.592 67 S HA 0.300 4.785 4.470 0.024 0.000 0.271 67 S C 0.905 175.418 174.600 -0.146 0.000 1.326 67 S CA 0.382 58.542 58.200 -0.066 0.000 1.024 67 S CB 0.963 64.158 63.200 -0.010 0.000 0.921 67 S HN 0.903 nan 8.310 nan 0.000 0.527 68 K N 1.940 122.172 120.400 -0.280 0.000 2.426 68 K HA 0.169 4.503 4.320 0.024 0.000 0.193 68 K C -0.343 175.933 176.600 -0.540 0.000 1.028 68 K CA 0.255 56.289 56.287 -0.423 0.000 1.047 68 K CB -0.049 32.125 32.500 -0.544 0.000 0.821 68 K HN 0.402 nan 8.250 nan 0.000 0.513 69 F N 1.149 120.919 119.950 -0.300 0.000 2.461 69 F HA 0.515 5.056 4.527 0.024 0.000 0.332 69 F C 1.414 177.040 175.800 -0.291 0.000 1.073 69 F CA -0.670 57.066 58.000 -0.439 0.000 1.017 69 F CB 0.735 39.052 39.000 -1.138 0.000 1.301 69 F HN -0.009 nan 8.300 nan 0.000 0.492 70 G N -0.506 108.306 108.800 0.019 0.000 2.641 70 G HA2 0.234 4.208 3.960 0.024 0.000 0.239 70 G HA3 0.234 4.208 3.960 0.024 0.000 0.239 70 G C -0.814 174.149 174.900 0.105 0.000 1.402 70 G CA -1.008 44.121 45.100 0.047 0.000 1.046 70 G HN 0.635 nan 8.290 nan 0.000 0.565 71 N N -0.421 118.346 118.700 0.111 0.000 2.479 71 N HA 0.450 5.204 4.740 0.024 0.000 0.257 71 N C 0.402 176.038 175.510 0.210 0.000 1.232 71 N CA 0.994 54.124 53.050 0.133 0.000 0.920 71 N CB 0.728 39.261 38.487 0.075 0.000 1.105 71 N HN 0.879 nan 8.380 nan 0.000 0.444 72 G N -0.362 108.560 108.800 0.204 0.000 2.356 72 G HA2 -0.077 3.897 3.960 0.024 0.000 0.266 72 G HA3 -0.077 3.897 3.960 0.024 0.000 0.266 72 G C -1.322 173.514 174.900 -0.106 0.000 1.312 72 G CA -0.797 44.357 45.100 0.090 0.000 0.922 72 G HN 0.364 nan 8.290 nan 0.000 0.480 73 S N 0.942 116.351 115.700 -0.485 0.000 3.919 73 S HA 0.453 4.937 4.470 0.024 0.000 0.245 73 S C -1.160 172.889 174.600 -0.919 0.000 1.344 73 S CA 0.117 57.987 58.200 -0.550 0.000 0.896 73 S CB -0.746 62.186 63.200 -0.446 0.000 1.557 73 S HN 0.393 nan 8.310 nan 0.000 0.468 74 Y N 0.193 120.419 120.300 -0.123 0.000 2.535 74 Y HA 0.206 4.770 4.550 0.024 0.000 0.351 74 Y C 0.699 176.558 175.900 -0.068 0.000 1.050 74 Y CA -1.003 57.013 58.100 -0.140 0.000 1.168 74 Y CB -0.038 38.325 38.460 -0.163 0.000 1.116 74 Y HN 0.163 nan 8.280 nan 0.000 0.654 75 T N 1.434 115.991 114.554 0.005 0.000 2.891 75 T HA 0.234 4.598 4.350 0.024 0.000 0.296 75 T C 1.294 176.010 174.700 0.027 0.000 1.025 75 T CA 1.948 64.051 62.100 0.006 0.000 1.149 75 T CB 0.296 69.153 68.868 -0.019 0.000 1.007 75 T HN 1.073 nan 8.240 nan 0.000 0.528 76 G N 2.653 111.464 108.800 0.018 0.000 2.199 76 G HA2 -0.196 3.779 3.960 0.024 0.000 0.254 76 G HA3 -0.196 3.779 3.960 0.024 0.000 0.254 76 G C 0.012 174.917 174.900 0.008 0.000 0.982 76 G CA -0.176 44.927 45.100 0.005 0.000 0.632 76 G HN 0.638 nan 8.290 nan 0.000 0.529 77 E N -0.336 119.889 120.200 0.043 0.000 2.227 77 E HA 0.653 5.017 4.350 0.024 0.000 0.268 77 E C -0.215 176.402 176.600 0.029 0.000 0.990 77 E CA -0.647 55.778 56.400 0.042 0.000 0.856 77 E CB 2.222 31.979 29.700 0.096 0.000 1.159 77 E HN 0.234 nan 8.360 nan 0.000 0.401 78 V N 1.794 121.711 119.914 0.006 0.000 2.407 78 V HA 0.208 4.342 4.120 0.024 0.000 0.291 78 V C 0.263 176.352 176.094 -0.010 0.000 1.018 78 V CA -0.734 61.562 62.300 -0.006 0.000 0.842 78 V CB 1.436 33.242 31.823 -0.029 0.000 0.996 78 V HN 0.730 nan 8.190 nan 0.000 0.426 79 S N 4.042 119.742 115.700 -0.000 0.000 2.632 79 S HA 0.600 5.084 4.470 0.024 0.000 0.267 79 S C 1.334 175.920 174.600 -0.024 0.000 1.276 79 S CA 0.091 58.286 58.200 -0.008 0.000 0.998 79 S CB 1.792 65.001 63.200 0.015 0.000 0.953 79 S HN 1.040 nan 8.310 nan 0.000 0.547 80 A N 1.362 124.163 122.820 -0.032 0.000 1.972 80 A HA -0.087 4.247 4.320 0.024 0.000 0.219 80 A C 2.204 179.770 177.584 -0.030 0.000 1.169 80 A CA 1.319 53.334 52.037 -0.037 0.000 0.635 80 A CB -0.845 18.129 19.000 -0.043 0.000 0.810 80 A HN 0.931 nan 8.150 nan 0.000 0.446 81 E N 0.535 120.724 120.200 -0.018 0.000 2.077 81 E HA -0.184 4.181 4.350 0.024 0.000 0.193 81 E C 1.950 178.542 176.600 -0.014 0.000 0.989 81 E CA 1.281 57.674 56.400 -0.011 0.000 0.800 81 E CB -0.732 28.969 29.700 0.002 0.000 0.746 81 E HN 0.692 nan 8.360 nan 0.000 0.452 82 I N 1.652 122.214 120.570 -0.014 0.000 2.226 82 I HA -0.226 3.958 4.170 0.024 0.000 0.245 82 I C 2.656 178.749 176.117 -0.040 0.000 1.100 82 I CA 1.100 62.389 61.300 -0.019 0.000 1.374 82 I CB -0.377 37.614 38.000 -0.015 0.000 1.057 82 I HN 0.078 nan 8.210 nan 0.000 0.413 83 A N 0.775 123.562 122.820 -0.056 0.000 1.902 83 A HA -0.269 4.066 4.320 0.024 0.000 0.217 83 A C 2.262 179.807 177.584 -0.066 0.000 1.181 83 A CA 1.990 53.975 52.037 -0.087 0.000 0.623 83 A CB -0.444 18.505 19.000 -0.085 0.000 0.818 83 A HN 0.239 nan 8.150 nan 0.000 0.443 84 K N 0.629 121.003 120.400 -0.043 0.000 2.097 84 K HA -0.172 4.162 4.320 0.024 0.000 0.206 84 K C 1.515 178.104 176.600 -0.018 0.000 1.049 84 K CA 2.031 58.300 56.287 -0.030 0.000 0.933 84 K CB -0.676 31.809 32.500 -0.026 0.000 0.717 84 K HN 0.500 nan 8.250 nan 0.000 0.442 85 D N -0.565 119.825 120.400 -0.016 0.000 2.178 85 D HA -0.103 4.551 4.640 0.024 0.000 0.201 85 D C 1.363 177.664 176.300 0.002 0.000 0.980 85 D CA 1.001 54.998 54.000 -0.004 0.000 0.842 85 D CB 0.115 40.913 40.800 -0.003 0.000 0.948 85 D HN 0.284 nan 8.370 nan 0.000 0.472 86 L N -0.268 120.949 121.223 -0.009 0.000 2.592 86 L HA 0.144 4.498 4.340 0.024 0.000 0.227 86 L C 0.373 177.265 176.870 0.036 0.000 1.127 86 L CA -0.065 54.781 54.840 0.011 0.000 0.884 86 L CB -0.177 41.866 42.059 -0.026 0.000 1.065 86 L HN 0.091 nan 8.230 nan 0.000 0.457 87 N N 0.740 119.451 118.700 0.017 0.000 2.747 87 N HA -0.180 4.574 4.740 0.024 0.000 0.249 87 N C -0.003 175.540 175.510 0.055 0.000 1.107 87 N CA 0.698 53.768 53.050 0.033 0.000 0.707 87 N CB -1.211 37.309 38.487 0.054 0.000 1.054 87 N HN 0.309 nan 8.380 nan 0.000 0.555 88 I N 1.143 121.710 120.570 -0.005 0.000 2.533 88 I HA -0.054 4.130 4.170 0.024 0.000 0.284 88 I C 1.793 177.918 176.117 0.015 0.000 1.109 88 I CA 0.388 61.677 61.300 -0.018 0.000 1.412 88 I CB 0.815 38.660 38.000 -0.259 0.000 1.396 88 I HN 0.164 nan 8.210 nan 0.000 0.543 89 E N 5.408 125.656 120.200 0.080 0.000 2.086 89 E HA -0.061 4.303 4.350 0.024 0.000 0.190 89 E C -0.453 176.040 176.600 -0.177 0.000 0.975 89 E CA 0.927 57.303 56.400 -0.039 0.000 0.813 89 E CB 0.393 30.106 29.700 0.022 0.000 0.768 89 E HN 0.536 nan 8.360 nan 0.000 0.457 90 Y N -0.799 119.555 120.300 0.090 0.000 2.598 90 Y HA 0.439 5.004 4.550 0.024 0.000 0.340 90 Y C -0.400 175.660 175.900 0.267 0.000 1.038 90 Y CA -1.188 57.027 58.100 0.192 0.000 1.100 90 Y CB 2.066 40.703 38.460 0.295 0.000 1.281 90 Y HN -0.173 nan 8.280 nan 0.000 0.488 91 V N -0.241 119.940 119.914 0.446 0.000 2.971 91 V HA 0.640 4.774 4.120 0.024 0.000 0.309 91 V C -1.014 175.171 176.094 0.152 0.000 1.130 91 V CA -1.138 61.330 62.300 0.279 0.000 0.964 91 V CB 1.886 33.766 31.823 0.093 0.000 1.029 91 V HN 0.682 nan 8.190 nan 0.000 0.427 92 I N 4.048 124.593 120.570 -0.042 0.000 2.385 92 I HA 0.563 4.747 4.170 0.024 0.000 0.294 92 I C -0.533 175.518 176.117 -0.110 0.000 0.988 92 I CA -0.454 60.729 61.300 -0.195 0.000 1.265 92 I CB 1.616 39.378 38.000 -0.397 0.000 1.388 92 I HN 0.538 nan 8.210 nan 0.000 0.480 93 I N 4.169 124.669 120.570 -0.117 0.000 2.582 93 I HA 0.402 4.587 4.170 0.024 0.000 0.292 93 I C 0.763 176.809 176.117 -0.117 0.000 1.066 93 I CA -0.468 60.762 61.300 -0.117 0.000 1.053 93 I CB 1.969 39.871 38.000 -0.164 0.000 1.241 93 I HN 0.840 nan 8.210 nan 0.000 0.421 94 G N 3.207 111.960 108.800 -0.078 0.000 2.143 94 G HA2 -0.257 3.717 3.960 0.024 0.000 0.248 94 G HA3 -0.257 3.717 3.960 0.024 0.000 0.248 94 G C 0.397 175.255 174.900 -0.070 0.000 0.991 94 G CA -0.001 45.054 45.100 -0.076 0.000 0.689 94 G HN 0.820 nan 8.290 nan 0.000 0.522 95 H N -0.592 118.422 119.070 -0.092 0.000 3.038 95 H HA 0.112 4.682 4.556 0.023 0.000 0.338 95 H C 1.484 176.821 175.328 0.016 0.000 1.041 95 H CA 0.701 56.715 56.048 -0.058 0.000 1.394 95 H CB 0.115 29.853 29.762 -0.040 0.000 1.357 95 H HN 0.154 nan 8.280 nan 0.000 0.600 96 F N 3.074 122.774 119.950 -0.417 0.000 2.154 96 F HA -0.239 4.301 4.527 0.022 0.000 0.301 96 F C 2.263 178.063 175.800 -0.000 0.000 1.087 96 F CA 1.530 59.408 58.000 -0.202 0.000 1.274 96 F CB 0.273 39.080 39.000 -0.322 0.000 1.009 96 F HN 0.694 nan 8.300 nan 0.000 0.485 97 E N -0.483 120.020 120.200 0.505 0.000 2.204 97 E HA -0.198 4.166 4.350 0.024 0.000 0.195 97 E C 2.120 178.940 176.600 0.367 0.000 0.990 97 E CA 0.795 57.435 56.400 0.401 0.000 0.821 97 E CB -0.041 29.948 29.700 0.481 0.000 0.750 97 E HN 0.393 nan 8.360 nan 0.000 0.477 98 R N 0.158 120.887 120.500 0.382 0.000 2.127 98 R HA 0.073 4.427 4.340 0.024 0.000 0.217 98 R C 2.167 178.613 176.300 0.243 0.000 1.074 98 R CA 0.509 56.858 56.100 0.415 0.000 0.991 98 R CB -0.001 30.455 30.300 0.260 0.000 0.895 98 R HN 0.083 nan 8.270 nan 0.000 0.450 99 R N 0.679 121.264 120.500 0.140 0.000 2.090 99 R HA -0.047 4.307 4.340 0.024 0.000 0.228 99 R C 2.242 178.577 176.300 0.058 0.000 1.110 99 R CA 1.020 57.163 56.100 0.073 0.000 0.973 99 R CB -0.028 30.257 30.300 -0.025 0.000 0.869 99 R HN 0.094 nan 8.270 nan 0.000 0.440 100 K N 0.293 120.698 120.400 0.010 0.000 1.991 100 K HA -0.092 4.242 4.320 0.024 0.000 0.208 100 K C 1.756 178.151 176.600 -0.341 0.000 1.038 100 K CA 1.245 57.420 56.287 -0.186 0.000 0.943 100 K CB -0.114 32.137 32.500 -0.415 0.000 0.736 100 K HN 0.104 nan 8.250 nan 0.000 0.440 101 Y N -0.402 119.710 120.300 -0.314 0.000 2.314 101 Y HA 0.002 4.566 4.550 0.023 0.000 0.293 101 Y C 0.556 175.839 175.900 -1.029 0.000 1.129 101 Y CA 0.147 57.832 58.100 -0.692 0.000 1.201 101 Y CB 0.140 38.011 38.460 -0.982 0.000 0.999 101 Y HN -0.061 nan 8.280 nan 0.000 0.541 102 F N -1.566 118.324 119.950 -0.100 0.000 2.541 102 F HA 0.332 4.872 4.527 0.023 0.000 0.331 102 F C 0.428 176.004 175.800 -0.374 0.000 1.057 102 F CA -1.211 56.603 58.000 -0.311 0.000 0.975 102 F CB 0.787 39.736 39.000 -0.085 0.000 1.246 102 F HN -0.088 nan 8.300 nan 0.000 0.484 103 H N 0.510 119.709 119.070 0.217 0.000 2.595 103 H HA 0.172 4.742 4.556 0.024 0.000 0.264 103 H C -0.619 174.771 175.328 0.104 0.000 1.503 103 H CA -0.182 55.940 56.048 0.122 0.000 1.142 103 H CB -0.705 29.116 29.762 0.099 0.000 1.554 103 H HN 0.573 nan 8.280 nan 0.000 0.501 104 E N 1.870 122.160 120.200 0.150 0.000 2.316 104 E HA 0.113 4.477 4.350 0.024 0.000 0.275 104 E C 0.614 177.253 176.600 0.064 0.000 1.029 104 E CA -0.015 56.441 56.400 0.093 0.000 0.871 104 E CB 1.297 31.040 29.700 0.071 0.000 1.022 104 E HN 0.420 nan 8.360 nan 0.000 0.418 105 T N -0.893 113.688 114.554 0.044 0.000 2.919 105 T HA 0.165 4.530 4.350 0.024 0.000 0.282 105 T C 0.714 175.421 174.700 0.011 0.000 1.020 105 T CA -0.860 61.257 62.100 0.029 0.000 0.994 105 T CB 1.195 70.083 68.868 0.034 0.000 1.180 105 T HN 0.186 nan 8.240 nan 0.000 0.566 106 D N 0.349 120.758 120.400 0.016 0.000 2.218 106 D HA -0.083 4.571 4.640 0.024 0.000 0.204 106 D C 1.739 178.054 176.300 0.025 0.000 0.976 106 D CA 1.234 55.254 54.000 0.033 0.000 0.853 106 D CB 0.003 40.823 40.800 0.033 0.000 0.939 106 D HN 0.664 nan 8.370 nan 0.000 0.481 107 E N 0.801 121.005 120.200 0.006 0.000 2.106 107 E HA -0.117 4.247 4.350 0.024 0.000 0.192 107 E C 1.656 178.232 176.600 -0.040 0.000 0.984 107 E CA 0.811 57.205 56.400 -0.011 0.000 0.806 107 E CB -0.024 29.669 29.700 -0.012 0.000 0.750 107 E HN 0.247 nan 8.360 nan 0.000 0.458 108 D N -0.086 120.288 120.400 -0.044 0.000 2.144 108 D HA -0.092 4.562 4.640 0.024 0.000 0.200 108 D C 2.000 178.247 176.300 -0.089 0.000 0.978 108 D CA 0.738 54.687 54.000 -0.084 0.000 0.833 108 D CB -0.118 40.648 40.800 -0.058 0.000 0.961 108 D HN 0.040 nan 8.370 nan 0.000 0.470 109 V N 1.847 121.726 119.914 -0.059 0.000 2.343 109 V HA -0.277 3.858 4.120 0.024 0.000 0.247 109 V C 2.602 178.638 176.094 -0.096 0.000 1.051 109 V CA 2.168 64.416 62.300 -0.087 0.000 1.036 109 V CB -0.500 31.289 31.823 -0.056 0.000 0.654 109 V HN 0.204 nan 8.190 nan 0.000 0.451 110 R N 0.854 121.341 120.500 -0.021 0.000 2.092 110 R HA -0.128 4.226 4.340 0.024 0.000 0.231 110 R C 1.928 178.198 176.300 -0.051 0.000 1.119 110 R CA 1.965 58.069 56.100 0.007 0.000 0.970 110 R CB -0.571 29.765 30.300 0.061 0.000 0.864 110 R HN 0.521 nan 8.270 nan 0.000 0.440 111 E N 0.672 120.821 120.200 -0.084 0.000 2.152 111 E HA -0.095 4.269 4.350 0.024 0.000 0.192 111 E C 1.750 178.266 176.600 -0.141 0.000 0.983 111 E CA 1.152 57.480 56.400 -0.121 0.000 0.818 111 E CB 0.097 29.692 29.700 -0.175 0.000 0.758 111 E HN 0.414 nan 8.360 nan 0.000 0.467 112 K N 0.375 120.687 120.400 -0.147 0.000 2.155 112 K HA -0.109 4.225 4.320 0.024 0.000 0.203 112 K C 2.138 178.664 176.600 -0.124 0.000 1.052 112 K CA 0.538 56.739 56.287 -0.142 0.000 0.948 112 K CB -0.035 32.383 32.500 -0.137 0.000 0.728 112 K HN 0.041 nan 8.250 nan 0.000 0.448 113 L N 1.710 122.853 121.223 -0.133 0.000 2.072 113 L HA -0.155 4.200 4.340 0.024 0.000 0.205 113 L C 2.462 179.276 176.870 -0.093 0.000 1.079 113 L CA 1.651 56.411 54.840 -0.133 0.000 0.752 113 L CB -0.445 41.508 42.059 -0.176 0.000 0.906 113 L HN 0.151 nan 8.230 nan 0.000 0.436 114 Q N -0.709 119.045 119.800 -0.077 0.000 2.084 114 Q HA -0.210 4.144 4.340 0.024 0.000 0.202 114 Q C 2.103 178.066 176.000 -0.062 0.000 0.978 114 Q CA 1.868 57.636 55.803 -0.059 0.000 0.844 114 Q CB -0.198 28.510 28.738 -0.051 0.000 0.898 114 Q HN 0.640 nan 8.270 nan 0.000 0.426 115 A N -0.193 122.582 122.820 -0.075 0.000 1.930 115 A HA -0.136 4.198 4.320 0.024 0.000 0.217 115 A C 2.216 179.763 177.584 -0.061 0.000 1.175 115 A CA 1.647 53.643 52.037 -0.069 0.000 0.627 115 A CB -0.488 18.460 19.000 -0.088 0.000 0.815 115 A HN 0.421 nan 8.150 nan 0.000 0.443 116 S N 0.030 115.689 115.700 -0.069 0.000 2.355 116 S HA -0.044 4.440 4.470 0.024 0.000 0.222 116 S C 1.822 176.386 174.600 -0.060 0.000 1.031 116 S CA 1.355 59.518 58.200 -0.063 0.000 0.993 116 S CB -0.459 62.701 63.200 -0.067 0.000 0.859 116 S HN 0.509 nan 8.310 nan 0.000 0.453 117 L N 1.484 122.669 121.223 -0.064 0.000 2.131 117 L HA -0.095 4.259 4.340 0.024 0.000 0.210 117 L C 2.550 179.392 176.870 -0.046 0.000 1.092 117 L CA 1.170 55.974 54.840 -0.060 0.000 0.759 117 L CB -0.470 41.551 42.059 -0.063 0.000 0.903 117 L HN 0.302 nan 8.230 nan 0.000 0.435 118 K N 0.363 120.738 120.400 -0.042 0.000 2.147 118 K HA -0.142 4.192 4.320 0.024 0.000 0.205 118 K C 1.177 177.759 176.600 -0.029 0.000 1.049 118 K CA 1.192 57.460 56.287 -0.032 0.000 0.936 118 K CB 0.095 32.578 32.500 -0.030 0.000 0.722 118 K HN 0.339 nan 8.250 nan 0.000 0.446 119 N N 1.532 120.212 118.700 -0.035 0.000 2.279 119 N HA 0.021 4.775 4.740 0.024 0.000 0.226 119 N C -0.800 174.688 175.510 -0.038 0.000 1.126 119 N CA 0.056 53.087 53.050 -0.032 0.000 0.846 119 N CB 0.488 38.955 38.487 -0.032 0.000 1.050 119 N HN 0.188 nan 8.380 nan 0.000 0.502 120 N N 0.650 119.325 118.700 -0.042 0.000 2.735 120 N HA -0.184 4.570 4.740 0.024 0.000 0.248 120 N C -0.611 174.857 175.510 -0.070 0.000 1.083 120 N CA 0.726 53.746 53.050 -0.050 0.000 0.703 120 N CB -1.539 36.925 38.487 -0.039 0.000 1.005 120 N HN 0.422 nan 8.380 nan 0.000 0.550 121 L N 0.121 121.299 121.223 -0.074 0.000 2.343 121 L HA 0.336 4.690 4.340 0.024 0.000 0.275 121 L C 0.962 177.762 176.870 -0.117 0.000 1.056 121 L CA -0.564 54.219 54.840 -0.094 0.000 0.804 121 L CB 1.141 43.164 42.059 -0.061 0.000 1.203 121 L HN -0.135 nan 8.230 nan 0.000 0.440 122 K N 1.631 121.910 120.400 -0.200 0.000 2.143 122 K HA 0.688 5.022 4.320 0.024 0.000 0.272 122 K C -0.641 175.958 176.600 -0.003 0.000 1.001 122 K CA -0.463 55.709 56.287 -0.190 0.000 0.915 122 K CB 1.785 33.969 32.500 -0.526 0.000 1.047 122 K HN 0.663 nan 8.250 nan 0.000 0.458 123 A N 2.071 124.914 122.820 0.038 0.000 2.365 123 A HA 0.526 4.860 4.320 0.024 0.000 0.318 123 A C -0.912 176.699 177.584 0.046 0.000 1.091 123 A CA -0.737 51.333 52.037 0.055 0.000 0.763 123 A CB 1.331 20.298 19.000 -0.055 0.000 1.248 123 A HN 0.424 nan 8.150 nan 0.000 0.442 124 V N 3.050 122.988 119.914 0.040 0.000 2.313 124 V HA 0.337 4.471 4.120 0.024 0.000 0.278 124 V C -0.350 175.668 176.094 -0.128 0.000 1.017 124 V CA -0.411 61.856 62.300 -0.056 0.000 0.823 124 V CB 1.004 32.810 31.823 -0.028 0.000 1.010 124 V HN 0.617 nan 8.190 nan 0.000 0.443 125 V N 4.189 124.009 119.914 -0.156 0.000 2.394 125 V HA 0.398 4.532 4.120 0.024 0.000 0.282 125 V C 0.192 176.208 176.094 -0.130 0.000 1.031 125 V CA -0.428 61.748 62.300 -0.207 0.000 0.881 125 V CB 1.293 32.859 31.823 -0.428 0.000 0.982 125 V HN 0.911 nan 8.190 nan 0.000 0.451 126 C N 5.699 124.906 119.300 -0.155 0.000 2.397 126 C HA 0.970 5.444 4.460 0.024 0.000 0.343 126 C C -0.226 174.687 174.990 -0.128 0.000 1.188 126 C CA -0.728 58.127 59.018 -0.272 0.000 1.992 126 C CB 0.397 27.960 27.740 -0.295 0.000 2.358 126 C HN 0.898 nan 8.230 nan 0.000 0.518 127 F N -0.662 119.214 119.950 -0.124 0.000 2.773 127 F HA 0.913 5.454 4.527 0.022 0.000 0.314 127 F C -0.190 175.568 175.800 -0.070 0.000 1.160 127 F CA -0.400 57.520 58.000 -0.133 0.000 0.920 127 F CB 1.101 40.117 39.000 0.025 0.000 1.323 127 F HN 1.038 nan 8.300 nan 0.000 0.457 128 G N 0.302 109.214 108.800 0.186 0.000 2.340 128 G HA2 0.453 4.427 3.960 0.024 0.000 0.300 128 G HA3 0.453 4.427 3.960 0.024 0.000 0.300 128 G C -2.421 172.705 174.900 0.377 0.000 1.488 128 G CA -0.708 44.578 45.100 0.310 0.000 0.878 128 G HN 1.023 nan 8.290 nan 0.000 0.618 129 E N -0.055 120.417 120.200 0.452 0.000 2.222 129 E HA 0.692 5.056 4.350 0.024 0.000 0.272 129 E C 0.433 177.294 176.600 0.434 0.000 0.982 129 E CA -0.155 56.498 56.400 0.420 0.000 0.842 129 E CB 1.652 31.582 29.700 0.382 0.000 1.144 129 E HN 0.928 nan 8.360 nan 0.000 0.397 130 S N 1.939 117.862 115.700 0.371 0.000 2.645 130 S HA 0.116 4.600 4.470 0.024 0.000 0.266 130 S C 1.196 176.001 174.600 0.341 0.000 1.258 130 S CA -0.649 57.719 58.200 0.280 0.000 0.990 130 S CB 0.830 64.142 63.200 0.187 0.000 0.967 130 S HN 0.555 nan 8.310 nan 0.000 0.556 131 L N 1.006 122.406 121.223 0.296 0.000 2.042 131 L HA -0.059 4.295 4.340 0.024 0.000 0.210 131 L C 2.570 179.473 176.870 0.054 0.000 1.076 131 L CA 2.329 57.245 54.840 0.128 0.000 0.749 131 L CB -1.330 40.759 42.059 0.050 0.000 0.893 131 L HN 1.031 nan 8.230 nan 0.000 0.432 132 E N -1.014 119.228 120.200 0.069 0.000 2.085 132 E HA -0.301 4.063 4.350 0.024 0.000 0.194 132 E C 2.079 178.716 176.600 0.062 0.000 0.994 132 E CA 1.715 58.144 56.400 0.049 0.000 0.801 132 E CB -0.117 29.613 29.700 0.050 0.000 0.743 132 E HN 0.709 nan 8.360 nan 0.000 0.453 133 Q N -0.136 119.726 119.800 0.104 0.000 2.119 133 Q HA -0.146 4.208 4.340 0.024 0.000 0.201 133 Q C 2.321 178.383 176.000 0.105 0.000 0.972 133 Q CA 1.192 57.061 55.803 0.110 0.000 0.847 133 Q CB -0.150 28.678 28.738 0.150 0.000 0.903 133 Q HN 0.166 nan 8.270 nan 0.000 0.433 134 R N 1.222 121.795 120.500 0.122 0.000 2.075 134 R HA -0.145 4.209 4.340 0.024 0.000 0.232 134 R C 1.574 177.881 176.300 0.013 0.000 1.126 134 R CA 1.370 57.523 56.100 0.088 0.000 0.963 134 R CB 0.099 30.434 30.300 0.057 0.000 0.858 134 R HN 0.290 nan 8.270 nan 0.000 0.435 135 E N -0.222 119.969 120.200 -0.016 0.000 2.409 135 E HA -0.143 4.221 4.350 0.024 0.000 0.198 135 E C 1.299 177.896 176.600 -0.005 0.000 1.024 135 E CA 0.457 56.839 56.400 -0.030 0.000 0.861 135 E CB 0.231 29.907 29.700 -0.041 0.000 0.788 135 E HN 0.335 nan 8.360 nan 0.000 0.521 136 Q N 0.099 119.908 119.800 0.015 0.000 2.282 136 Q HA 0.072 4.427 4.340 0.024 0.000 0.206 136 Q C -0.257 175.757 176.000 0.023 0.000 0.878 136 Q CA -0.047 55.768 55.803 0.019 0.000 0.944 136 Q CB 0.435 29.189 28.738 0.026 0.000 1.100 136 Q HN 0.165 nan 8.270 nan 0.000 0.509 137 N N 0.644 119.361 118.700 0.028 0.000 2.754 137 N HA -0.168 4.586 4.740 0.024 0.000 0.248 137 N C -0.239 175.297 175.510 0.043 0.000 1.093 137 N CA 0.777 53.847 53.050 0.033 0.000 0.699 137 N CB -0.752 37.747 38.487 0.020 0.000 1.016 137 N HN 0.219 nan 8.380 nan 0.000 0.552 138 K N -1.469 118.966 120.400 0.059 0.000 2.373 138 K HA 0.201 4.535 4.320 0.024 0.000 0.202 138 K C 1.347 177.997 176.600 0.084 0.000 1.025 138 K CA 0.303 56.627 56.287 0.061 0.000 1.115 138 K CB 0.418 32.954 32.500 0.060 0.000 0.858 138 K HN 0.194 nan 8.250 nan 0.000 0.525 139 T N 2.289 116.909 114.554 0.110 0.000 2.565 139 T HA -0.198 4.166 4.350 0.024 0.000 0.265 139 T C 1.697 176.461 174.700 0.107 0.000 1.082 139 T CA 1.391 63.582 62.100 0.152 0.000 1.173 139 T CB -0.095 68.880 68.868 0.178 0.000 0.864 139 T HN 0.091 nan 8.240 nan 0.000 0.425 140 I N 1.202 121.809 120.570 0.061 0.000 2.286 140 I HA -0.094 4.090 4.170 0.024 0.000 0.248 140 I C 2.530 178.652 176.117 0.007 0.000 1.115 140 I CA 1.190 62.502 61.300 0.021 0.000 1.392 140 I CB -1.243 36.760 38.000 0.006 0.000 1.065 140 I HN 0.436 nan 8.210 nan 0.000 0.418 141 E N 0.839 121.050 120.200 0.018 0.000 2.051 141 E HA -0.162 4.203 4.350 0.024 0.000 0.192 141 E C 2.370 178.974 176.600 0.006 0.000 0.991 141 E CA 1.295 57.699 56.400 0.005 0.000 0.799 141 E CB 0.251 29.959 29.700 0.014 0.000 0.748 141 E HN 0.237 nan 8.360 nan 0.000 0.449 142 V N 1.610 121.547 119.914 0.038 0.000 2.307 142 V HA -0.254 3.880 4.120 0.024 0.000 0.245 142 V C 2.394 178.505 176.094 0.028 0.000 1.045 142 V CA 1.134 63.464 62.300 0.049 0.000 1.024 142 V CB -0.356 31.529 31.823 0.103 0.000 0.651 142 V HN 0.355 nan 8.190 nan 0.000 0.449 143 I N 0.391 120.989 120.570 0.046 0.000 2.226 143 I HA -0.213 3.971 4.170 0.024 0.000 0.245 143 I C 2.555 178.576 176.117 -0.160 0.000 1.100 143 I CA 1.978 63.277 61.300 -0.000 0.000 1.374 143 I CB -1.796 36.229 38.000 0.042 0.000 1.057 143 I HN 0.338 nan 8.210 nan 0.000 0.413 144 T N 0.737 115.218 114.554 -0.122 0.000 2.746 144 T HA -0.233 4.131 4.350 0.024 0.000 0.267 144 T C 1.982 176.573 174.700 -0.181 0.000 1.039 144 T CA 1.652 63.655 62.100 -0.161 0.000 1.142 144 T CB -0.166 68.640 68.868 -0.104 0.000 0.866 144 T HN 0.309 nan 8.240 nan 0.000 0.444 145 K N 0.804 121.131 120.400 -0.123 0.000 2.057 145 K HA -0.143 4.191 4.320 0.024 0.000 0.207 145 K C 2.445 178.955 176.600 -0.150 0.000 1.049 145 K CA 1.329 57.549 56.287 -0.112 0.000 0.931 145 K CB -0.079 32.387 32.500 -0.058 0.000 0.714 145 K HN 0.393 nan 8.250 nan 0.000 0.440 146 Q N -0.044 119.666 119.800 -0.151 0.000 2.084 146 Q HA -0.133 4.222 4.340 0.024 0.000 0.202 146 Q C 2.139 177.937 176.000 -0.337 0.000 0.978 146 Q CA 1.561 57.280 55.803 -0.141 0.000 0.844 146 Q CB 0.064 28.770 28.738 -0.053 0.000 0.898 146 Q HN 0.162 nan 8.270 nan 0.000 0.426 147 V N 1.310 120.867 119.914 -0.595 0.000 2.307 147 V HA -0.211 3.923 4.120 0.024 0.000 0.245 147 V C 2.048 177.581 176.094 -0.934 0.000 1.045 147 V CA 1.455 63.162 62.300 -0.988 0.000 1.024 147 V CB -0.390 30.965 31.823 -0.781 0.000 0.651 147 V HN 0.251 nan 8.190 nan 0.000 0.449 148 K N 0.528 120.621 120.400 -0.510 0.000 2.360 148 K HA -0.079 4.255 4.320 0.024 0.000 0.201 148 K C 2.091 178.508 176.600 -0.306 0.000 1.046 148 K CA 1.321 57.398 56.287 -0.352 0.000 0.940 148 K CB -0.543 31.828 32.500 -0.214 0.000 0.748 148 K HN 0.498 nan 8.250 nan 0.000 0.465 149 A N 0.653 123.289 122.820 -0.306 0.000 2.121 149 A HA -0.096 4.238 4.320 0.024 0.000 0.218 149 A C 1.450 179.017 177.584 -0.029 0.000 1.154 149 A CA 1.122 53.088 52.037 -0.119 0.000 0.679 149 A CB -0.378 18.616 19.000 -0.010 0.000 0.795 149 A HN 0.449 nan 8.150 nan 0.000 0.458 150 F N -5.409 114.492 119.950 -0.082 0.000 2.975 150 F HA 0.319 4.859 4.527 0.022 0.000 0.366 150 F C 0.989 176.744 175.800 -0.075 0.000 1.071 150 F CA -0.010 57.945 58.000 -0.074 0.000 1.102 150 F CB -0.233 38.723 39.000 -0.073 0.000 1.176 150 F HN -0.132 nan 8.300 nan 0.000 0.545 151 V N 3.099 122.757 119.914 -0.426 0.000 2.568 151 V HA -0.262 3.872 4.120 0.024 0.000 0.253 151 V C 2.202 178.278 176.094 -0.029 0.000 1.072 151 V CA 2.936 65.117 62.300 -0.198 0.000 1.084 151 V CB -0.534 31.119 31.823 -0.285 0.000 0.676 151 V HN 0.627 nan 8.190 nan 0.000 0.469 152 D N -0.751 119.630 120.400 -0.032 0.000 2.310 152 D HA -0.181 4.474 4.640 0.024 0.000 0.212 152 D C 1.904 178.215 176.300 0.018 0.000 0.965 152 D CA 1.021 55.024 54.000 0.005 0.000 0.879 152 D CB -0.282 40.513 40.800 -0.009 0.000 0.921 152 D HN 0.515 nan 8.370 nan 0.000 0.510 153 L N 0.381 121.618 121.223 0.024 0.000 2.395 153 L HA 0.113 4.467 4.340 0.024 0.000 0.218 153 L C 1.243 178.090 176.870 -0.037 0.000 1.130 153 L CA 0.096 54.941 54.840 0.009 0.000 0.826 153 L CB -0.175 41.901 42.059 0.027 0.000 0.941 153 L HN -0.094 nan 8.230 nan 0.000 0.451 154 I N 1.393 121.912 120.570 -0.086 0.000 2.581 154 I HA -0.110 4.074 4.170 0.024 0.000 0.285 154 I C 1.020 176.978 176.117 -0.265 0.000 1.129 154 I CA 0.199 61.325 61.300 -0.290 0.000 1.397 154 I CB 0.629 38.261 38.000 -0.613 0.000 1.399 154 I HN 0.145 nan 8.210 nan 0.000 0.537 155 D N 5.007 125.301 120.400 -0.177 0.000 2.394 155 D HA -0.079 4.575 4.640 0.024 0.000 0.226 155 D C 0.634 176.954 176.300 0.033 0.000 0.990 155 D CA 0.279 54.267 54.000 -0.020 0.000 0.902 155 D CB 0.337 41.135 40.800 -0.003 0.000 1.038 155 D HN 0.366 nan 8.370 nan 0.000 0.499 156 N N 0.181 118.841 118.700 -0.066 0.000 2.518 156 N HA 0.080 4.834 4.740 0.024 0.000 0.254 156 N C -0.835 174.649 175.510 -0.043 0.000 0.979 156 N CA -0.472 52.598 53.050 0.033 0.000 0.930 156 N CB 0.534 39.029 38.487 0.015 0.000 1.152 156 N HN -0.009 nan 8.380 nan 0.000 0.505 157 F N 0.975 120.942 119.950 0.028 0.000 2.805 157 F HA 0.079 4.619 4.527 0.022 0.000 0.301 157 F C 1.484 177.309 175.800 0.041 0.000 1.196 157 F CA 0.261 58.282 58.000 0.035 0.000 1.439 157 F CB 0.284 39.303 39.000 0.031 0.000 1.117 157 F HN 0.408 nan 8.300 nan 0.000 0.581 158 D N -1.122 119.363 120.400 0.142 0.000 2.392 158 D HA 0.015 4.669 4.640 0.024 0.000 0.206 158 D C 1.198 177.551 176.300 0.089 0.000 1.046 158 D CA 0.456 54.529 54.000 0.121 0.000 0.865 158 D CB -0.143 40.725 40.800 0.114 0.000 0.969 158 D HN 0.397 nan 8.370 nan 0.000 0.509 159 N N 0.022 118.741 118.700 0.031 0.000 2.336 159 N HA 0.051 4.806 4.740 0.024 0.000 0.189 159 N C -0.300 175.196 175.510 -0.023 0.000 1.113 159 N CA 0.002 53.051 53.050 -0.002 0.000 0.858 159 N CB 1.549 40.011 38.487 -0.042 0.000 0.970 159 N HN -0.140 nan 8.380 nan 0.000 0.471 160 V N 1.931 121.815 119.914 -0.050 0.000 2.487 160 V HA 0.406 4.540 4.120 0.024 0.000 0.298 160 V C -0.769 175.291 176.094 -0.056 0.000 1.028 160 V CA -0.706 61.551 62.300 -0.072 0.000 0.860 160 V CB 1.802 33.544 31.823 -0.135 0.000 0.991 160 V HN -0.023 nan 8.190 nan 0.000 0.427 161 I N 5.496 126.010 120.570 -0.094 0.000 2.406 161 I HA 0.459 4.644 4.170 0.024 0.000 0.290 161 I C -0.177 175.879 176.117 -0.103 0.000 0.999 161 I CA -0.138 61.058 61.300 -0.173 0.000 1.124 161 I CB 1.723 39.414 38.000 -0.514 0.000 1.289 161 I HN 0.366 nan 8.210 nan 0.000 0.441 162 L N 6.042 127.259 121.223 -0.010 0.000 2.357 162 L HA 0.675 5.029 4.340 0.024 0.000 0.273 162 L C -0.611 176.204 176.870 -0.091 0.000 1.080 162 L CA -0.933 53.966 54.840 0.098 0.000 0.803 162 L CB 1.267 43.519 42.059 0.322 0.000 1.174 162 L HN 0.226 nan 8.230 nan 0.000 0.443 163 V N 2.304 122.036 119.914 -0.304 0.000 2.482 163 V HA 0.179 4.313 4.120 0.024 0.000 0.295 163 V C -0.951 174.662 176.094 -0.801 0.000 1.026 163 V CA -0.637 61.418 62.300 -0.408 0.000 0.856 163 V CB 1.588 33.224 31.823 -0.312 0.000 1.001 163 V HN 0.466 nan 8.190 nan 0.000 0.424 164 Y N 4.068 123.980 120.300 -0.648 0.000 2.452 164 Y HA 0.428 4.990 4.550 0.020 0.000 0.348 164 Y C 0.428 176.125 175.900 -0.338 0.000 0.985 164 Y CA -0.684 57.085 58.100 -0.552 0.000 1.214 164 Y CB 0.812 39.176 38.460 -0.160 0.000 1.136 164 Y HN 0.696 nan 8.280 nan 0.000 0.523 165 E N 9.310 129.065 120.200 -0.742 0.000 2.751 165 E HA 0.214 4.578 4.350 0.024 0.000 0.219 165 E C -2.605 173.631 176.600 -0.607 0.000 1.060 165 E CA -2.295 53.708 56.400 -0.661 0.000 0.893 165 E CB 0.631 30.096 29.700 -0.390 0.000 1.300 165 E HN 0.490 nan 8.360 nan 0.000 0.433 166 P HA -0.079 nan 4.420 nan 0.000 0.266 166 P C 0.820 177.611 177.300 -0.848 0.000 1.215 166 P CA -0.063 62.519 63.100 -0.863 0.000 0.763 166 P CB 1.080 31.989 31.700 -1.318 0.000 0.806 167 L N 6.180 127.066 121.223 -0.561 0.000 2.081 167 L HA -0.137 4.217 4.340 0.024 0.000 0.212 167 L C 2.010 178.557 176.870 -0.538 0.000 1.080 167 L CA 1.725 56.058 54.840 -0.844 0.000 0.754 167 L CB -1.286 40.010 42.059 -1.271 0.000 0.893 167 L HN 0.494 nan 8.230 nan 0.000 0.433 168 W N -1.603 119.579 121.300 -0.197 0.000 2.721 168 W HA 0.138 4.809 4.660 0.019 0.000 0.245 168 W C 1.399 177.872 176.519 -0.078 0.000 1.276 168 W CA 0.509 57.784 57.345 -0.117 0.000 1.342 168 W CB -1.026 28.403 29.460 -0.052 0.000 1.135 168 W HN 0.395 nan 8.180 nan 0.000 0.654 169 A N 0.728 123.264 122.820 -0.474 0.000 2.390 169 A HA 0.282 4.617 4.320 0.024 0.000 0.232 169 A C 0.694 178.145 177.584 -0.223 0.000 1.233 169 A CA -0.328 51.528 52.037 -0.302 0.000 0.907 169 A CB -0.397 18.272 19.000 -0.552 0.000 0.967 169 A HN 0.166 nan 8.150 nan 0.000 0.512 170 I N 0.935 121.348 120.570 -0.262 0.000 2.363 170 I HA 0.314 4.498 4.170 0.024 0.000 0.292 170 I C 1.479 177.546 176.117 -0.083 0.000 1.075 170 I CA 0.663 61.853 61.300 -0.184 0.000 1.333 170 I CB 0.314 38.184 38.000 -0.217 0.000 1.415 170 I HN 0.394 nan 8.210 nan 0.000 0.502 171 G N 4.303 113.078 108.800 -0.042 0.000 2.187 171 G HA2 -0.355 3.619 3.960 0.024 0.000 0.261 171 G HA3 -0.355 3.619 3.960 0.024 0.000 0.261 171 G C 0.823 175.725 174.900 0.004 0.000 1.000 171 G CA 0.936 46.032 45.100 -0.006 0.000 0.718 171 G HN 0.725 nan 8.290 nan 0.000 0.519 172 T N -3.968 110.589 114.554 0.006 0.000 3.015 172 T HA 0.447 4.811 4.350 0.024 0.000 0.250 172 T C 2.381 177.107 174.700 0.043 0.000 1.057 172 T CA 1.623 63.741 62.100 0.030 0.000 1.066 172 T CB 0.498 69.398 68.868 0.053 0.000 0.959 172 T HN 2.065 nan 8.240 nan 0.000 0.488 173 G N 1.590 110.416 108.800 0.044 0.000 2.194 173 G HA2 -0.248 3.726 3.960 0.024 0.000 0.236 173 G HA3 -0.248 3.726 3.960 0.024 0.000 0.236 173 G C 0.115 175.063 174.900 0.079 0.000 0.987 173 G CA 0.148 45.278 45.100 0.050 0.000 0.635 173 G HN 0.759 nan 8.290 nan 0.000 0.520 174 K N 2.235 122.706 120.400 0.117 0.000 2.229 174 K HA 0.469 4.803 4.320 0.024 0.000 0.247 174 K C 0.276 177.029 176.600 0.255 0.000 1.117 174 K CA -0.068 56.329 56.287 0.184 0.000 1.036 174 K CB -0.176 32.464 32.500 0.232 0.000 1.654 174 K HN 0.181 nan 8.250 nan 0.000 0.405 175 T N 1.623 116.289 114.554 0.187 0.000 2.900 175 T HA 0.164 4.528 4.350 0.024 0.000 0.307 175 T C 0.318 175.170 174.700 0.254 0.000 1.065 175 T CA -0.464 61.756 62.100 0.200 0.000 1.105 175 T CB 1.237 70.184 68.868 0.131 0.000 0.979 175 T HN 0.593 nan 8.240 nan 0.000 0.544 176 A N 2.672 125.622 122.820 0.217 0.000 2.407 176 A HA 0.506 4.840 4.320 0.024 0.000 0.248 176 A C 1.051 178.652 177.584 0.029 0.000 1.082 176 A CA -0.687 51.497 52.037 0.246 0.000 0.785 176 A CB -0.166 18.932 19.000 0.163 0.000 1.020 176 A HN 0.934 nan 8.150 nan 0.000 0.489 177 T N 0.328 114.925 114.554 0.073 0.000 2.860 177 T HA 0.340 4.704 4.350 0.024 0.000 0.299 177 T C -1.880 172.788 174.700 -0.053 0.000 1.045 177 T CA -1.102 61.002 62.100 0.007 0.000 1.071 177 T CB 0.572 69.457 68.868 0.028 0.000 0.985 177 T HN 0.341 nan 8.240 nan 0.000 0.537 178 P HA -0.123 nan 4.420 nan 0.000 0.216 178 P C 1.269 178.532 177.300 -0.061 0.000 1.153 178 P CA 1.161 64.210 63.100 -0.086 0.000 0.858 178 P CB 0.047 31.717 31.700 -0.050 0.000 0.789 179 E N -0.483 119.703 120.200 -0.023 0.000 2.051 179 E HA -0.198 4.166 4.350 0.024 0.000 0.192 179 E C 2.165 178.775 176.600 0.017 0.000 0.991 179 E CA 1.256 57.654 56.400 -0.003 0.000 0.799 179 E CB -1.000 28.704 29.700 0.008 0.000 0.748 179 E HN 0.383 nan 8.360 nan 0.000 0.449 180 Q N 0.072 119.899 119.800 0.044 0.000 2.030 180 Q HA -0.160 4.194 4.340 0.024 0.000 0.204 180 Q C 2.287 178.362 176.000 0.125 0.000 0.986 180 Q CA 1.609 57.477 55.803 0.109 0.000 0.843 180 Q CB -0.336 28.515 28.738 0.188 0.000 0.904 180 Q HN 0.332 nan 8.270 nan 0.000 0.420 181 A N 0.826 123.687 122.820 0.067 0.000 1.883 181 A HA -0.296 4.039 4.320 0.024 0.000 0.217 181 A C 2.064 179.633 177.584 -0.025 0.000 1.186 181 A CA 1.853 53.924 52.037 0.056 0.000 0.624 181 A CB -0.724 18.115 19.000 -0.267 0.000 0.822 181 A HN 0.311 nan 8.150 nan 0.000 0.444 182 Q N 0.199 119.945 119.800 -0.089 0.000 2.077 182 Q HA -0.159 4.196 4.340 0.024 0.000 0.206 182 Q C 1.854 177.872 176.000 0.029 0.000 0.989 182 Q CA 2.056 57.825 55.803 -0.057 0.000 0.853 182 Q CB -0.668 28.044 28.738 -0.042 0.000 0.907 182 Q HN 0.660 nan 8.270 nan 0.000 0.418 183 L N -0.824 120.419 121.223 0.033 0.000 1.990 183 L HA -0.227 4.127 4.340 0.024 0.000 0.213 183 L C 2.371 179.263 176.870 0.036 0.000 1.072 183 L CA 1.497 56.359 54.840 0.037 0.000 0.755 183 L CB -0.764 41.318 42.059 0.039 0.000 0.889 183 L HN 0.149 nan 8.230 nan 0.000 0.432 184 V N -0.905 119.024 119.914 0.025 0.000 2.295 184 V HA -0.323 3.811 4.120 0.024 0.000 0.246 184 V C 2.383 178.469 176.094 -0.013 0.000 1.049 184 V CA 1.794 64.043 62.300 -0.084 0.000 1.024 184 V CB -0.886 30.692 31.823 -0.407 0.000 0.648 184 V HN 0.479 nan 8.190 nan 0.000 0.447 185 H N -0.032 118.994 119.070 -0.073 0.000 2.387 185 H HA -0.196 4.381 4.556 0.035 0.000 0.299 185 H C 2.461 177.798 175.328 0.015 0.000 1.090 185 H CA 1.813 57.867 56.048 0.010 0.000 1.332 185 H CB 0.150 29.949 29.762 0.062 0.000 1.386 185 H HN 0.391 nan 8.280 nan 0.000 0.516 186 K N 1.119 121.598 120.400 0.131 0.000 2.057 186 K HA -0.183 4.151 4.320 0.024 0.000 0.207 186 K C 2.085 178.705 176.600 0.034 0.000 1.049 186 K CA 1.518 57.847 56.287 0.071 0.000 0.931 186 K CB 0.171 32.700 32.500 0.049 0.000 0.714 186 K HN 0.042 nan 8.250 nan 0.000 0.440 187 E N 0.885 121.094 120.200 0.016 0.000 2.106 187 E HA -0.092 4.272 4.350 0.024 0.000 0.192 187 E C 1.778 178.363 176.600 -0.026 0.000 0.984 187 E CA 1.093 57.486 56.400 -0.011 0.000 0.806 187 E CB -0.063 29.624 29.700 -0.023 0.000 0.750 187 E HN 0.381 nan 8.360 nan 0.000 0.458 188 I N -0.113 120.441 120.570 -0.026 0.000 2.179 188 I HA -0.251 3.933 4.170 0.024 0.000 0.242 188 I C 2.628 178.736 176.117 -0.015 0.000 1.088 188 I CA 1.142 62.419 61.300 -0.039 0.000 1.357 188 I CB -0.244 37.752 38.000 -0.007 0.000 1.051 188 I HN 0.051 nan 8.210 nan 0.000 0.409 189 R N 1.164 121.674 120.500 0.017 0.000 2.120 189 R HA -0.197 4.157 4.340 0.024 0.000 0.234 189 R C 2.312 178.613 176.300 0.002 0.000 1.123 189 R CA 1.356 57.472 56.100 0.027 0.000 0.975 189 R CB -0.061 30.267 30.300 0.047 0.000 0.866 189 R HN 0.236 nan 8.270 nan 0.000 0.446 190 K N 0.449 120.845 120.400 -0.006 0.000 2.097 190 K HA -0.088 4.246 4.320 0.024 0.000 0.205 190 K C 1.936 178.517 176.600 -0.031 0.000 1.050 190 K CA 1.131 57.408 56.287 -0.017 0.000 0.938 190 K CB 0.003 32.494 32.500 -0.015 0.000 0.718 190 K HN 0.172 nan 8.250 nan 0.000 0.442 191 I N 0.594 121.138 120.570 -0.043 0.000 2.226 191 I HA -0.269 3.916 4.170 0.024 0.000 0.245 191 I C 2.140 178.223 176.117 -0.055 0.000 1.100 191 I CA 0.916 62.177 61.300 -0.064 0.000 1.374 191 I CB -0.121 37.817 38.000 -0.103 0.000 1.057 191 I HN -0.010 nan 8.210 nan 0.000 0.413 192 V N 0.984 120.877 119.914 -0.035 0.000 2.358 192 V HA -0.299 3.835 4.120 0.024 0.000 0.246 192 V C 2.525 178.602 176.094 -0.028 0.000 1.047 192 V CA 1.913 64.213 62.300 -0.000 0.000 1.035 192 V CB -0.692 31.166 31.823 0.059 0.000 0.658 192 V HN 0.419 nan 8.190 nan 0.000 0.452 193 K N 0.118 120.494 120.400 -0.039 0.000 2.009 193 K HA -0.264 4.070 4.320 0.024 0.000 0.210 193 K C 1.833 178.401 176.600 -0.053 0.000 1.049 193 K CA 2.245 58.498 56.287 -0.056 0.000 0.929 193 K CB -0.299 32.176 32.500 -0.041 0.000 0.714 193 K HN 0.420 nan 8.250 nan 0.000 0.440 194 D N -0.416 119.959 120.400 -0.042 0.000 2.219 194 D HA -0.103 4.552 4.640 0.024 0.000 0.205 194 D C 1.847 178.124 176.300 -0.039 0.000 0.970 194 D CA 1.737 55.714 54.000 -0.039 0.000 0.851 194 D CB 0.034 40.812 40.800 -0.037 0.000 0.943 194 D HN 0.545 nan 8.370 nan 0.000 0.488 195 T N -3.267 111.264 114.554 -0.038 0.000 3.040 195 T HA 0.040 4.404 4.350 0.024 0.000 0.252 195 T C 2.035 176.727 174.700 -0.014 0.000 1.064 195 T CA 0.210 62.292 62.100 -0.031 0.000 1.110 195 T CB -0.230 68.613 68.868 -0.042 0.000 0.921 195 T HN 0.105 nan 8.240 nan 0.000 0.480 196 C N 0.518 119.807 119.300 -0.018 0.000 2.800 196 C HA 0.758 5.232 4.460 0.024 0.000 0.379 196 C C 1.374 176.298 174.990 -0.109 0.000 1.304 196 C CA 0.058 59.064 59.018 -0.020 0.000 1.960 196 C CB -0.068 27.702 27.740 0.051 0.000 2.599 196 C HN 0.993 nan 8.230 nan 0.000 0.578 197 G N 0.190 108.913 108.800 -0.128 0.000 2.317 197 G HA2 0.058 4.032 3.960 0.024 0.000 0.445 197 G HA3 0.058 4.032 3.960 0.024 0.000 0.445 197 G C -0.184 174.623 174.900 -0.155 0.000 1.486 197 G CA -0.058 44.960 45.100 -0.137 0.000 0.991 197 G HN 0.122 nan 8.290 nan 0.000 0.660 198 E N -0.095 120.038 120.200 -0.111 0.000 2.072 198 E HA -0.104 4.260 4.350 0.024 0.000 0.191 198 E C 2.308 178.840 176.600 -0.114 0.000 0.985 198 E CA 1.534 57.878 56.400 -0.094 0.000 0.801 198 E CB -0.017 29.646 29.700 -0.061 0.000 0.750 198 E HN 0.412 nan 8.360 nan 0.000 0.452 199 K N 0.484 120.807 120.400 -0.127 0.000 2.032 199 K HA -0.191 4.143 4.320 0.024 0.000 0.209 199 K C 2.133 178.614 176.600 -0.198 0.000 1.048 199 K CA 1.411 57.623 56.287 -0.126 0.000 0.927 199 K CB -0.260 32.175 32.500 -0.109 0.000 0.712 199 K HN 0.010 nan 8.250 nan 0.000 0.441 200 Q N 0.217 119.794 119.800 -0.372 0.000 2.061 200 Q HA -0.050 4.304 4.340 0.024 0.000 0.204 200 Q C 2.180 177.918 176.000 -0.436 0.000 0.984 200 Q CA 1.973 57.321 55.803 -0.759 0.000 0.846 200 Q CB -0.672 27.162 28.738 -1.505 0.000 0.902 200 Q HN 0.391 nan 8.270 nan 0.000 0.421 201 A N 0.938 123.598 122.820 -0.267 0.000 1.940 201 A HA -0.214 4.120 4.320 0.024 0.000 0.219 201 A C 1.741 179.313 177.584 -0.021 0.000 1.176 201 A CA 1.749 53.736 52.037 -0.084 0.000 0.631 201 A CB -0.553 18.409 19.000 -0.063 0.000 0.814 201 A HN 0.334 nan 8.150 nan 0.000 0.446 202 N N -0.170 118.506 118.700 -0.041 0.000 2.494 202 N HA -0.105 4.649 4.740 0.024 0.000 0.182 202 N C 1.752 177.276 175.510 0.024 0.000 1.076 202 N CA 1.349 54.397 53.050 -0.002 0.000 0.908 202 N CB -0.142 38.336 38.487 -0.014 0.000 0.967 202 N HN 0.918 nan 8.380 nan 0.000 0.449 203 Q N -0.441 119.375 119.800 0.026 0.000 2.378 203 Q HA 0.192 4.546 4.340 0.024 0.000 0.216 203 Q C 0.774 176.855 176.000 0.135 0.000 0.892 203 Q CA -0.032 55.815 55.803 0.074 0.000 0.931 203 Q CB 0.546 29.326 28.738 0.070 0.000 1.086 203 Q HN 0.196 nan 8.270 nan 0.000 0.528 204 I N 2.697 123.371 120.570 0.173 0.000 2.529 204 I HA 0.159 4.343 4.170 0.024 0.000 0.284 204 I C -0.507 175.693 176.117 0.138 0.000 1.082 204 I CA -0.675 60.750 61.300 0.208 0.000 1.406 204 I CB 0.708 38.900 38.000 0.320 0.000 1.405 204 I HN 0.070 nan 8.210 nan 0.000 0.548 205 R N 7.360 127.920 120.500 0.100 0.000 2.340 205 R HA 0.521 4.875 4.340 0.024 0.000 0.300 205 R C -0.958 175.370 176.300 0.047 0.000 1.069 205 R CA 0.007 56.151 56.100 0.074 0.000 0.984 205 R CB 0.602 30.919 30.300 0.029 0.000 1.003 205 R HN 0.515 nan 8.270 nan 0.000 0.459 206 I N 5.161 125.780 120.570 0.081 0.000 2.411 206 I HA 0.283 4.467 4.170 0.024 0.000 0.284 206 I C -0.507 175.681 176.117 0.119 0.000 1.012 206 I CA -0.518 60.814 61.300 0.053 0.000 1.119 206 I CB 0.875 38.894 38.000 0.031 0.000 1.261 206 I HN 0.270 nan 8.210 nan 0.000 0.448 207 L N 5.213 126.475 121.223 0.065 0.000 2.358 207 L HA 0.507 4.861 4.340 0.024 0.000 0.268 207 L C -0.779 176.279 176.870 0.313 0.000 1.032 207 L CA -1.040 53.893 54.840 0.154 0.000 0.805 207 L CB 1.094 43.188 42.059 0.057 0.000 1.253 207 L HN 0.424 nan 8.230 nan 0.000 0.452 208 Y N -0.041 120.428 120.300 0.281 0.000 2.377 208 Y HA 0.723 5.292 4.550 0.033 0.000 0.339 208 Y C -0.104 175.897 175.900 0.169 0.000 1.011 208 Y CA -0.739 57.533 58.100 0.288 0.000 1.093 208 Y CB 1.954 40.581 38.460 0.278 0.000 1.201 208 Y HN 0.526 nan 8.280 nan 0.000 0.455 209 G N 1.668 109.843 108.800 -1.042 0.000 2.662 209 G HA2 0.555 4.529 3.960 0.024 0.000 0.302 209 G HA3 0.555 4.529 3.960 0.024 0.000 0.302 209 G C -0.750 173.480 174.900 -1.117 0.000 1.389 209 G CA -0.680 43.943 45.100 -0.795 0.000 0.998 209 G HN 1.436 nan 8.290 nan 0.000 0.502 210 G N -0.008 108.403 108.800 -0.648 0.000 2.372 210 G HA2 0.414 4.388 3.960 0.024 0.000 0.207 210 G HA3 0.414 4.388 3.960 0.024 0.000 0.207 210 G C 0.277 175.111 174.900 -0.111 0.000 1.473 210 G CA 0.196 45.048 45.100 -0.414 0.000 1.183 210 G HN 1.754 nan 8.290 nan 0.000 0.607 211 S N -1.750 113.912 115.700 -0.064 0.000 3.641 211 S HA -0.208 4.276 4.470 0.024 0.000 0.346 211 S C 0.887 175.507 174.600 0.033 0.000 1.074 211 S CA 0.759 58.962 58.200 0.006 0.000 1.026 211 S CB -1.239 61.980 63.200 0.032 0.000 0.908 211 S HN 1.666 nan 8.310 nan 0.000 0.479 212 V N 2.472 122.388 119.914 0.003 0.000 2.614 212 V HA 0.477 4.611 4.120 0.024 0.000 0.291 212 V C 0.531 176.576 176.094 -0.083 0.000 1.049 212 V CA 0.106 62.367 62.300 -0.064 0.000 1.038 212 V CB 1.233 32.930 31.823 -0.210 0.000 0.980 212 V HN 0.794 nan 8.190 nan 0.000 0.481 213 N N 1.376 120.016 118.700 -0.101 0.000 3.157 213 N HA 0.308 5.062 4.740 0.024 0.000 0.291 213 N C 0.734 176.188 175.510 -0.093 0.000 1.515 213 N CA -0.186 52.828 53.050 -0.059 0.000 0.807 213 N CB 0.832 39.309 38.487 -0.016 0.000 1.672 213 N HN 0.425 nan 8.380 nan 0.000 0.592 214 T N -3.516 111.007 114.554 -0.051 0.000 2.929 214 T HA -0.051 4.314 4.350 0.024 0.000 0.271 214 T C 0.707 175.378 174.700 -0.048 0.000 1.085 214 T CA 1.069 63.135 62.100 -0.057 0.000 1.125 214 T CB -0.294 68.559 68.868 -0.025 0.000 0.874 214 T HN 0.450 nan 8.240 nan 0.000 0.494 215 E N 2.222 122.401 120.200 -0.036 0.000 2.140 215 E HA 0.017 4.381 4.350 0.024 0.000 0.191 215 E C 1.897 178.481 176.600 -0.027 0.000 0.973 215 E CA 1.040 57.425 56.400 -0.023 0.000 0.829 215 E CB -0.331 29.362 29.700 -0.010 0.000 0.781 215 E HN 0.849 nan 8.360 nan 0.000 0.466 216 N N 0.430 119.105 118.700 -0.041 0.000 2.282 216 N HA -0.071 4.683 4.740 0.024 0.000 0.185 216 N C 1.905 177.380 175.510 -0.057 0.000 1.099 216 N CA 0.763 53.791 53.050 -0.038 0.000 0.878 216 N CB -0.917 37.555 38.487 -0.025 0.000 0.993 216 N HN 0.218 nan 8.380 nan 0.000 0.481 217 C N -1.546 117.679 119.300 -0.125 0.000 2.413 217 C HA -0.033 4.441 4.460 0.024 0.000 0.276 217 C C 2.775 177.801 174.990 0.060 0.000 1.248 217 C CA 0.751 59.657 59.018 -0.187 0.000 1.742 217 C CB -1.446 26.067 27.740 -0.380 0.000 2.017 217 C HN 0.505 nan 8.230 nan 0.000 0.481 218 S N 1.230 116.948 115.700 0.029 0.000 2.353 218 S HA -0.162 4.322 4.470 0.024 0.000 0.222 218 S C 2.129 176.761 174.600 0.054 0.000 1.035 218 S CA 2.155 60.388 58.200 0.054 0.000 1.025 218 S CB -0.612 62.603 63.200 0.024 0.000 0.902 218 S HN 0.775 nan 8.310 nan 0.000 0.440 219 S N 1.224 116.942 115.700 0.030 0.000 2.399 219 S HA 0.047 4.531 4.470 0.024 0.000 0.231 219 S C 1.757 176.368 174.600 0.018 0.000 1.022 219 S CA 1.137 59.347 58.200 0.018 0.000 0.983 219 S CB -0.399 62.802 63.200 0.002 0.000 0.803 219 S HN 0.430 nan 8.310 nan 0.000 0.480 220 L N 0.269 121.522 121.223 0.051 0.000 2.044 220 L HA 0.001 4.356 4.340 0.024 0.000 0.205 220 L C 2.253 179.150 176.870 0.046 0.000 1.075 220 L CA 0.803 55.677 54.840 0.057 0.000 0.747 220 L CB -0.362 41.797 42.059 0.168 0.000 0.903 220 L HN 0.263 nan 8.230 nan 0.000 0.435 221 I N -0.156 120.475 120.570 0.102 0.000 2.567 221 I HA -0.282 3.903 4.170 0.024 0.000 0.257 221 I C 2.417 178.472 176.117 -0.103 0.000 1.184 221 I CA 1.301 62.508 61.300 -0.155 0.000 1.451 221 I CB -0.280 37.592 38.000 -0.213 0.000 1.089 221 I HN 0.288 nan 8.210 nan 0.000 0.441 222 Q N -0.023 119.772 119.800 -0.009 0.000 2.224 222 Q HA -0.123 4.231 4.340 0.024 0.000 0.203 222 Q C 0.525 176.535 176.000 0.018 0.000 0.970 222 Q CA 0.523 56.340 55.803 0.025 0.000 0.865 222 Q CB 0.109 28.864 28.738 0.028 0.000 0.922 222 Q HN 0.436 nan 8.270 nan 0.000 0.445 223 Q N 0.937 120.727 119.800 -0.017 0.000 2.330 223 Q HA -0.122 4.232 4.340 0.024 0.000 0.279 223 Q C 0.479 176.483 176.000 0.006 0.000 1.024 223 Q CA 0.516 56.306 55.803 -0.022 0.000 0.900 223 Q CB 1.000 29.694 28.738 -0.073 0.000 1.221 223 Q HN 0.465 nan 8.270 nan 0.000 0.396 224 E N 2.552 122.767 120.200 0.025 0.000 2.130 224 E HA -0.244 4.120 4.350 0.024 0.000 0.196 224 E C -0.184 176.459 176.600 0.072 0.000 0.998 224 E CA 1.476 57.907 56.400 0.051 0.000 0.806 224 E CB 0.361 30.085 29.700 0.040 0.000 0.738 224 E HN 0.518 nan 8.360 nan 0.000 0.459 225 D N -0.131 120.308 120.400 0.065 0.000 2.395 225 D HA 0.162 4.816 4.640 0.024 0.000 0.213 225 D C -0.062 176.350 176.300 0.187 0.000 1.110 225 D CA -0.001 54.074 54.000 0.126 0.000 0.835 225 D CB 0.576 41.466 40.800 0.149 0.000 0.965 225 D HN 0.215 nan 8.370 nan 0.000 0.505 226 I N 1.732 122.330 120.570 0.047 0.000 2.312 226 I HA 0.100 4.284 4.170 0.024 0.000 0.290 226 I C 0.397 176.480 176.117 -0.056 0.000 1.008 226 I CA -0.300 60.995 61.300 -0.008 0.000 1.226 226 I CB 1.386 39.253 38.000 -0.221 0.000 1.371 226 I HN -0.323 nan 8.210 nan 0.000 0.468 227 D N 5.423 125.828 120.400 0.008 0.000 2.368 227 D HA 0.310 4.964 4.640 0.024 0.000 0.218 227 D C 0.782 176.929 176.300 -0.254 0.000 1.112 227 D CA 0.337 54.331 54.000 -0.010 0.000 0.834 227 D CB 1.174 42.078 40.800 0.173 0.000 0.953 227 D HN 0.824 nan 8.370 nan 0.000 0.505 228 G N 0.041 108.522 108.800 -0.531 0.000 2.339 228 G HA2 0.271 4.245 3.960 0.024 0.000 0.275 228 G HA3 0.271 4.245 3.960 0.024 0.000 0.275 228 G C -1.705 172.738 174.900 -0.760 0.000 1.323 228 G CA -1.036 43.580 45.100 -0.807 0.000 0.927 228 G HN 0.042 nan 8.290 nan 0.000 0.486 229 F N -1.388 118.640 119.950 0.129 0.000 2.662 229 F HA 0.784 5.320 4.527 0.015 0.000 0.312 229 F C -0.641 175.246 175.800 0.144 0.000 1.113 229 F CA -1.143 56.932 58.000 0.125 0.000 0.951 229 F CB 1.915 40.982 39.000 0.112 0.000 1.344 229 F HN 0.536 nan 8.300 nan 0.000 0.462 230 L N 2.546 123.934 121.223 0.275 0.000 2.294 230 L HA 0.768 5.122 4.340 0.024 0.000 0.283 230 L C -1.271 175.679 176.870 0.134 0.000 1.015 230 L CA -0.583 54.358 54.840 0.169 0.000 0.831 230 L CB 1.060 43.136 42.059 0.028 0.000 1.217 230 L HN 0.451 nan 8.230 nan 0.000 0.420 231 V N 5.901 125.924 119.914 0.183 0.000 2.398 231 V HA 0.678 4.812 4.120 0.024 0.000 0.286 231 V C 0.822 176.963 176.094 0.078 0.000 1.026 231 V CA 0.131 62.513 62.300 0.138 0.000 0.868 231 V CB 0.758 32.752 31.823 0.286 0.000 0.982 231 V HN 0.877 nan 8.190 nan 0.000 0.443 232 G N 2.877 111.711 108.800 0.058 0.000 2.722 232 G HA2 0.016 3.990 3.960 0.024 0.000 0.201 232 G HA3 0.016 3.990 3.960 0.024 0.000 0.201 232 G C 0.934 175.870 174.900 0.061 0.000 1.926 232 G CA 0.200 45.337 45.100 0.062 0.000 0.872 232 G HN 0.606 nan 8.290 nan 0.000 0.581 233 N N 1.198 119.925 118.700 0.045 0.000 2.137 233 N HA -0.092 4.662 4.740 0.024 0.000 0.190 233 N C 2.118 177.654 175.510 0.044 0.000 1.017 233 N CA 1.450 54.521 53.050 0.035 0.000 0.859 233 N CB -0.268 38.233 38.487 0.024 0.000 1.002 233 N HN 0.352 nan 8.380 nan 0.000 0.428 234 A N -0.004 122.855 122.820 0.065 0.000 2.121 234 A HA -0.059 4.275 4.320 0.024 0.000 0.218 234 A C 2.061 179.739 177.584 0.157 0.000 1.154 234 A CA 1.430 53.535 52.037 0.112 0.000 0.679 234 A CB -0.575 18.500 19.000 0.125 0.000 0.795 234 A HN 0.407 nan 8.150 nan 0.000 0.458 235 S N -0.988 114.727 115.700 0.025 0.000 2.562 235 S HA 0.138 4.622 4.470 0.024 0.000 0.221 235 S C 1.139 175.776 174.600 0.062 0.000 0.975 235 S CA 0.226 58.272 58.200 -0.256 0.000 0.918 235 S CB -0.128 62.804 63.200 -0.447 0.000 0.772 235 S HN 0.261 nan 8.310 nan 0.000 0.531 236 L N 0.767 121.996 121.223 0.009 0.000 2.611 236 L HA 0.425 4.779 4.340 0.024 0.000 0.229 236 L C 0.331 177.153 176.870 -0.080 0.000 1.137 236 L CA 0.674 55.416 54.840 -0.164 0.000 0.901 236 L CB -0.976 40.977 42.059 -0.176 0.000 1.098 236 L HN 0.344 nan 8.230 nan 0.000 0.456 237 K N -0.213 120.235 120.400 0.080 0.000 2.267 237 K HA 0.257 4.591 4.320 0.024 0.000 0.246 237 K C 0.633 177.390 176.600 0.261 0.000 0.954 237 K CA -0.542 55.812 56.287 0.113 0.000 0.824 237 K CB 1.916 34.479 32.500 0.105 0.000 1.167 237 K HN -0.112 nan 8.250 nan 0.000 0.431 238 E N 0.409 120.728 120.200 0.199 0.000 2.204 238 E HA -0.162 4.202 4.350 0.024 0.000 0.195 238 E C 1.358 178.120 176.600 0.269 0.000 0.990 238 E CA 1.434 58.001 56.400 0.279 0.000 0.821 238 E CB 0.061 29.852 29.700 0.151 0.000 0.750 238 E HN 0.596 nan 8.360 nan 0.000 0.477 239 S N 0.460 116.274 115.700 0.189 0.000 2.547 239 S HA -0.132 4.352 4.470 0.024 0.000 0.235 239 S C 1.623 176.304 174.600 0.134 0.000 0.980 239 S CA 0.095 58.372 58.200 0.129 0.000 0.941 239 S CB -0.414 62.837 63.200 0.085 0.000 0.763 239 S HN 0.290 nan 8.310 nan 0.000 0.532 240 F N 3.799 123.784 119.950 0.059 0.000 2.236 240 F HA -0.157 4.386 4.527 0.026 0.000 0.302 240 F C 2.142 177.868 175.800 -0.125 0.000 1.073 240 F CA 1.217 59.202 58.000 -0.024 0.000 1.336 240 F CB -0.647 38.354 39.000 0.001 0.000 1.040 240 F HN 0.205 nan 8.300 nan 0.000 0.507 241 V N -2.025 117.781 119.914 -0.182 0.000 2.469 241 V HA -0.269 3.865 4.120 0.024 0.000 0.251 241 V C 1.979 177.920 176.094 -0.254 0.000 1.064 241 V CA 2.301 64.442 62.300 -0.264 0.000 1.066 241 V CB -0.964 30.832 31.823 -0.045 0.000 0.667 241 V HN 0.215 nan 8.190 nan 0.000 0.461 242 D N 0.546 120.846 120.400 -0.168 0.000 2.219 242 D HA -0.003 4.651 4.640 0.024 0.000 0.205 242 D C 2.116 178.304 176.300 -0.187 0.000 0.970 242 D CA 1.638 55.560 54.000 -0.130 0.000 0.851 242 D CB -0.087 40.673 40.800 -0.067 0.000 0.943 242 D HN 0.538 nan 8.370 nan 0.000 0.488 243 I N 0.627 121.015 120.570 -0.303 0.000 2.315 243 I HA -0.190 3.994 4.170 0.024 0.000 0.248 243 I C 2.323 178.253 176.117 -0.312 0.000 1.117 243 I CA 0.623 61.730 61.300 -0.322 0.000 1.404 243 I CB -0.079 37.672 38.000 -0.415 0.000 1.071 243 I HN -0.063 nan 8.210 nan 0.000 0.419 244 I N 0.790 121.046 120.570 -0.523 0.000 2.226 244 I HA -0.283 3.901 4.170 0.024 0.000 0.245 244 I C 2.433 178.406 176.117 -0.240 0.000 1.100 244 I CA 1.443 62.481 61.300 -0.436 0.000 1.374 244 I CB -0.387 37.260 38.000 -0.588 0.000 1.057 244 I HN 0.148 nan 8.210 nan 0.000 0.413 245 K N 0.782 121.068 120.400 -0.190 0.000 2.103 245 K HA -0.168 4.166 4.320 0.024 0.000 0.207 245 K C 2.231 178.809 176.600 -0.037 0.000 1.048 245 K CA 1.817 58.049 56.287 -0.091 0.000 0.930 245 K CB -0.252 32.209 32.500 -0.066 0.000 0.716 245 K HN 0.408 nan 8.250 nan 0.000 0.444 246 S N 0.439 116.122 115.700 -0.029 0.000 2.469 246 S HA -0.083 4.401 4.470 0.024 0.000 0.238 246 S C 1.857 176.495 174.600 0.064 0.000 0.998 246 S CA 0.976 59.194 58.200 0.030 0.000 0.957 246 S CB -0.039 63.193 63.200 0.053 0.000 0.764 246 S HN 0.279 nan 8.310 nan 0.000 0.514 247 A N 0.998 123.847 122.820 0.049 0.000 2.308 247 A HA 0.553 4.887 4.320 0.024 0.000 0.217 247 A C 0.933 178.632 177.584 0.192 0.000 1.216 247 A CA -0.295 51.805 52.037 0.106 0.000 0.864 247 A CB -0.376 18.630 19.000 0.009 0.000 0.902 247 A HN 0.777 nan 8.150 nan 0.000 0.499 248 M N 0.000 119.649 119.600 0.082 0.000 2.572 248 M HA 0.000 4.494 4.480 0.024 0.000 0.227 248 M CA 0.000 55.337 55.300 0.061 0.000 0.988 248 M CB 0.000 32.614 32.600 0.024 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411