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 1ih5_1_A DATA FIRST_RESID 9 DATA SEQUENCE LFWRAVVAEF LATTLFVFIS IGSALGFKYP VGNNQTAVQD NVKVSLAFGL DATA SEQUENCE SIATLAQSVG HISGAHLNPA VTLGLLLSCQ ISIFRALMYI IAQCVGAIVA DATA SEQUENCE TAILSGITSS LTGNSLGRND LADGVNSGQG LGIEIIGTLQ LVLCVLATTD DATA SEQUENCE RRRRDLGGSA PLAIGLSVAL GHLLAIDYTG CGINPARSFG SAVITHNFSN DATA SEQUENCE HWIFWVGPFI GGALAVLIYD FILA 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.937 176.870 0.111 0.000 1.165 9 L CA 0.000 54.888 54.840 0.079 0.000 0.813 9 L CB 0.000 42.080 42.059 0.035 0.000 0.961 10 F N 1.517 121.520 119.950 0.088 0.000 2.738 10 F HA -0.051 4.477 4.527 0.002 0.000 0.301 10 F C 1.177 177.173 175.800 0.326 0.000 1.269 10 F CA 1.402 59.481 58.000 0.132 0.000 1.441 10 F CB 0.055 39.100 39.000 0.074 0.000 1.101 10 F HN 0.342 nan 8.300 nan 0.000 0.545 11 W N -0.855 120.488 121.300 0.073 0.000 0.714 11 W HA -0.114 4.547 4.660 0.002 0.000 0.138 11 W C 1.880 178.384 176.519 -0.025 0.000 0.612 11 W CA 0.452 57.812 57.345 0.026 0.000 0.382 11 W CB -0.318 29.177 29.460 0.059 0.000 0.656 11 W HN -0.006 nan 8.180 nan 0.000 0.374 12 R N 1.903 122.459 120.500 0.092 0.000 2.082 12 R HA -0.057 4.284 4.340 0.001 0.000 0.234 12 R C 2.001 178.204 176.300 -0.162 0.000 1.136 12 R CA 2.650 58.739 56.100 -0.019 0.000 0.935 12 R CB -1.300 29.004 30.300 0.006 0.000 0.842 12 R HN -0.065 nan 8.270 nan 0.000 0.430 13 A N 0.896 123.574 122.820 -0.236 0.000 1.978 13 A HA -0.059 4.262 4.320 0.001 0.000 0.220 13 A C 2.441 179.801 177.584 -0.372 0.000 1.170 13 A CA 1.694 53.507 52.037 -0.374 0.000 0.636 13 A CB -0.607 18.157 19.000 -0.392 0.000 0.810 13 A HN 0.226 nan 8.150 nan 0.000 0.448 14 V N -0.279 119.410 119.914 -0.375 0.000 2.307 14 V HA -0.230 3.891 4.120 0.001 0.000 0.245 14 V C 2.586 178.525 176.094 -0.258 0.000 1.045 14 V CA 2.034 64.093 62.300 -0.402 0.000 1.024 14 V CB -0.865 30.544 31.823 -0.689 0.000 0.651 14 V HN 0.404 nan 8.190 nan 0.000 0.449 15 V N 0.583 120.356 119.914 -0.234 0.000 2.295 15 V HA -0.229 3.892 4.120 0.001 0.000 0.246 15 V C 2.741 178.893 176.094 0.097 0.000 1.049 15 V CA 1.945 64.289 62.300 0.074 0.000 1.024 15 V CB -1.431 30.432 31.823 0.066 0.000 0.648 15 V HN 0.528 nan 8.190 nan 0.000 0.447 16 A N -0.518 122.254 122.820 -0.080 0.000 1.908 16 A HA -0.226 4.095 4.320 0.001 0.000 0.218 16 A C 2.273 179.820 177.584 -0.063 0.000 1.181 16 A CA 1.812 53.783 52.037 -0.110 0.000 0.627 16 A CB -0.455 18.384 19.000 -0.269 0.000 0.818 16 A HN 0.499 nan 8.150 nan 0.000 0.445 17 E N -0.670 119.479 120.200 -0.086 0.000 2.072 17 E HA -0.156 4.194 4.350 0.001 0.000 0.191 17 E C 1.787 178.378 176.600 -0.014 0.000 0.985 17 E CA 1.421 57.834 56.400 0.021 0.000 0.801 17 E CB -0.497 29.188 29.700 -0.026 0.000 0.750 17 E HN 0.755 nan 8.360 nan 0.000 0.452 18 F N 1.412 121.286 119.950 -0.125 0.000 2.126 18 F HA -0.205 4.323 4.527 0.001 0.000 0.299 18 F C 2.017 177.743 175.800 -0.124 0.000 1.096 18 F CA 0.846 58.776 58.000 -0.118 0.000 1.255 18 F CB -0.609 38.310 39.000 -0.135 0.000 0.997 18 F HN 0.018 nan 8.300 nan 0.000 0.479 19 L N 1.554 122.206 121.223 -0.952 0.000 1.970 19 L HA -0.081 4.260 4.340 0.001 0.000 0.212 19 L C 2.584 179.073 176.870 -0.635 0.000 1.071 19 L CA 2.050 56.304 54.840 -0.977 0.000 0.751 19 L CB -1.849 39.888 42.059 -0.536 0.000 0.889 19 L HN 0.333 nan 8.230 nan 0.000 0.432 20 A N -1.031 121.484 122.820 -0.508 0.000 1.836 20 A HA -0.302 4.019 4.320 0.001 0.000 0.215 20 A C 2.180 178.851 177.584 -1.522 0.000 1.214 20 A CA 3.400 54.900 52.037 -0.896 0.000 0.636 20 A CB -1.563 17.144 19.000 -0.489 0.000 0.847 20 A HN 0.577 nan 8.150 nan 0.000 0.451 21 T N 0.223 114.234 114.554 -0.904 0.000 2.701 21 T HA -0.301 4.050 4.350 0.001 0.000 0.265 21 T C 1.824 176.339 174.700 -0.309 0.000 1.032 21 T CA 2.640 64.490 62.100 -0.417 0.000 1.158 21 T CB -1.756 67.123 68.868 0.020 0.000 0.854 21 T HN 0.695 nan 8.240 nan 0.000 0.463 22 T N 2.559 116.927 114.554 -0.311 0.000 2.544 22 T HA -0.160 4.191 4.350 0.001 0.000 0.264 22 T C 1.896 176.546 174.700 -0.083 0.000 1.096 22 T CA 1.487 63.487 62.100 -0.167 0.000 1.181 22 T CB -0.932 67.783 68.868 -0.255 0.000 0.864 22 T HN 0.172 nan 8.240 nan 0.000 0.415 23 L N 0.176 121.309 121.223 -0.150 0.000 2.127 23 L HA 0.031 4.371 4.340 0.001 0.000 0.211 23 L C 2.418 179.437 176.870 0.248 0.000 1.089 23 L CA 1.507 56.387 54.840 0.067 0.000 0.757 23 L CB -0.638 41.442 42.059 0.035 0.000 0.899 23 L HN 0.332 nan 8.230 nan 0.000 0.434 24 F N -2.268 117.687 119.950 0.009 0.000 2.134 24 F HA -0.261 4.267 4.527 0.002 0.000 0.299 24 F C 2.342 178.177 175.800 0.059 0.000 1.097 24 F CA 0.601 58.605 58.000 0.006 0.000 1.264 24 F CB -0.498 38.491 39.000 -0.018 0.000 1.001 24 F HN -0.124 nan 8.300 nan 0.000 0.479 25 V N 0.075 120.146 119.914 0.262 0.000 2.427 25 V HA -0.314 3.806 4.120 0.001 0.000 0.248 25 V C 1.968 178.186 176.094 0.206 0.000 1.051 25 V CA 1.637 64.043 62.300 0.177 0.000 1.048 25 V CB -0.681 31.208 31.823 0.111 0.000 0.666 25 V HN 0.367 nan 8.190 nan 0.000 0.456 26 F N -0.443 119.522 119.950 0.024 0.000 2.206 26 F HA -0.152 4.376 4.527 0.001 0.000 0.298 26 F C 2.280 178.074 175.800 -0.009 0.000 1.090 26 F CA 0.807 58.804 58.000 -0.004 0.000 1.323 26 F CB 0.201 39.194 39.000 -0.011 0.000 1.028 26 F HN 0.075 nan 8.300 nan 0.000 0.492 27 I N 0.806 121.393 120.570 0.029 0.000 2.113 27 I HA -0.298 3.873 4.170 0.001 0.000 0.238 27 I C 2.911 178.974 176.117 -0.091 0.000 1.070 27 I CA 1.764 62.997 61.300 -0.112 0.000 1.332 27 I CB -1.691 36.292 38.000 -0.028 0.000 1.044 27 I HN 0.251 nan 8.210 nan 0.000 0.402 28 S N 2.218 117.911 115.700 -0.010 0.000 2.359 28 S HA -0.250 4.221 4.470 0.001 0.000 0.222 28 S C 2.228 176.789 174.600 -0.066 0.000 1.038 28 S CA 2.119 60.294 58.200 -0.042 0.000 1.051 28 S CB -1.345 61.846 63.200 -0.015 0.000 0.944 28 S HN 0.461 nan 8.310 nan 0.000 0.433 29 I N 1.685 122.246 120.570 -0.016 0.000 2.248 29 I HA 0.087 4.258 4.170 0.001 0.000 0.248 29 I C 2.458 178.532 176.117 -0.073 0.000 1.107 29 I CA 1.822 63.109 61.300 -0.022 0.000 1.373 29 I CB -1.396 36.640 38.000 0.060 0.000 1.055 29 I HN 0.339 nan 8.210 nan 0.000 0.418 30 G N -0.020 108.722 108.800 -0.096 0.000 2.476 30 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 30 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 30 G C 1.725 176.484 174.900 -0.234 0.000 1.164 30 G CA 1.093 46.073 45.100 -0.200 0.000 0.768 30 G HN 0.482 nan 8.290 nan 0.000 0.560 31 S N 0.388 115.964 115.700 -0.207 0.000 2.371 31 S HA 0.106 4.577 4.470 0.001 0.000 0.224 31 S C 2.783 177.232 174.600 -0.252 0.000 1.029 31 S CA 1.222 59.301 58.200 -0.201 0.000 0.978 31 S CB -0.337 62.772 63.200 -0.152 0.000 0.833 31 S HN 0.577 nan 8.310 nan 0.000 0.466 32 A N 1.028 123.697 122.820 -0.252 0.000 1.858 32 A HA -0.020 4.301 4.320 0.001 0.000 0.216 32 A C 2.084 179.194 177.584 -0.791 0.000 1.190 32 A CA 1.339 53.172 52.037 -0.340 0.000 0.617 32 A CB -0.735 18.149 19.000 -0.193 0.000 0.827 32 A HN 0.461 nan 8.150 nan 0.000 0.443 33 L N -0.587 120.300 121.223 -0.561 0.000 2.072 33 L HA 0.021 4.362 4.340 0.001 0.000 0.205 33 L C 2.788 179.386 176.870 -0.453 0.000 1.079 33 L CA 0.989 55.507 54.840 -0.536 0.000 0.752 33 L CB -0.834 41.205 42.059 -0.034 0.000 0.906 33 L HN 0.459 nan 8.230 nan 0.000 0.436 34 G N 1.299 109.824 108.800 -0.459 0.000 2.857 34 G HA2 -0.358 3.603 3.960 0.001 0.000 0.226 34 G HA3 -0.358 3.603 3.960 0.001 0.000 0.226 34 G C 0.660 175.472 174.900 -0.148 0.000 1.100 34 G CA 1.271 46.074 45.100 -0.494 0.000 0.744 34 G HN 0.331 nan 8.290 nan 0.000 0.642 35 F N 0.514 120.520 119.950 0.093 0.000 2.539 35 F HA 0.348 4.876 4.527 0.001 0.000 0.340 35 F C 0.950 176.918 175.800 0.281 0.000 1.185 35 F CA -1.609 56.472 58.000 0.136 0.000 1.333 35 F CB -0.138 38.913 39.000 0.083 0.000 1.152 35 F HN 0.317 nan 8.300 nan 0.000 0.602 36 K N 0.803 121.477 120.400 0.457 0.000 5.169 36 K HA -0.302 4.019 4.320 0.001 0.000 0.333 36 K C -0.955 175.850 176.600 0.342 0.000 0.752 36 K CA 1.056 57.510 56.287 0.278 0.000 0.945 36 K CB -2.104 30.447 32.500 0.086 0.000 1.981 36 K HN 0.907 nan 8.250 nan 0.000 0.368 37 Y N 0.296 120.655 120.300 0.098 0.000 2.736 37 Y HA 0.101 4.652 4.550 0.001 0.000 0.272 37 Y C -0.862 175.065 175.900 0.044 0.000 1.118 37 Y CA -0.139 58.004 58.100 0.073 0.000 1.248 37 Y CB -0.603 37.892 38.460 0.058 0.000 1.437 37 Y HN 0.529 nan 8.280 nan 0.000 0.481 38 P HA -0.002 nan 4.420 nan 0.000 0.278 38 P C 0.402 177.734 177.300 0.053 0.000 1.270 38 P CA 0.279 63.440 63.100 0.100 0.000 0.800 38 P CB 0.854 32.603 31.700 0.082 0.000 1.142 39 V N -0.847 119.088 119.914 0.036 0.000 3.413 39 V HA 0.189 4.310 4.120 0.001 0.000 0.344 39 V C 1.366 177.469 176.094 0.015 0.000 1.225 39 V CA 0.585 62.895 62.300 0.017 0.000 1.324 39 V CB -0.985 30.846 31.823 0.013 0.000 1.161 39 V HN 0.731 nan 8.190 nan 0.000 0.432 40 G N 0.025 108.839 108.800 0.022 0.000 2.532 40 G HA2 0.276 4.237 3.960 0.001 0.000 0.291 40 G HA3 0.276 4.237 3.960 0.001 0.000 0.291 40 G C -0.331 174.574 174.900 0.008 0.000 1.349 40 G CA -0.573 44.538 45.100 0.017 0.000 1.038 40 G HN 0.401 nan 8.290 nan 0.000 0.518 41 N N -1.214 117.487 118.700 0.003 0.000 2.604 41 N HA 0.129 4.870 4.740 0.001 0.000 0.297 41 N C -0.356 175.147 175.510 -0.013 0.000 1.266 41 N CA -0.824 52.221 53.050 -0.007 0.000 0.961 41 N CB 0.714 39.195 38.487 -0.009 0.000 1.166 41 N HN 0.362 nan 8.380 nan 0.000 0.601 42 N N 1.006 119.689 118.700 -0.027 0.000 2.344 42 N HA -0.012 4.729 4.740 0.001 0.000 0.236 42 N C 0.088 175.575 175.510 -0.038 0.000 1.279 42 N CA 0.626 53.648 53.050 -0.046 0.000 0.882 42 N CB 0.777 39.231 38.487 -0.056 0.000 1.110 42 N HN 0.587 nan 8.380 nan 0.000 0.436 43 Q N -0.834 118.932 119.800 -0.056 0.000 2.486 43 Q HA 0.107 4.448 4.340 0.001 0.000 0.204 43 Q C -0.960 175.002 176.000 -0.063 0.000 0.736 43 Q CA 0.060 55.839 55.803 -0.039 0.000 0.933 43 Q CB 0.534 29.266 28.738 -0.010 0.000 1.308 43 Q HN 0.724 nan 8.270 nan 0.000 0.469 44 T N 1.289 115.769 114.554 -0.123 0.000 0.659 44 T HA -0.094 4.257 4.350 0.001 0.000 0.761 44 T C -0.697 173.961 174.700 -0.071 0.000 0.991 44 T CA 0.508 62.507 62.100 -0.169 0.000 4.013 44 T CB -0.572 68.208 68.868 -0.146 0.000 2.266 44 T HN 0.452 nan 8.240 nan 0.000 0.391 45 A N 2.903 125.706 122.820 -0.027 0.000 2.356 45 A HA 0.845 5.166 4.320 0.001 0.000 0.323 45 A C 0.803 178.430 177.584 0.072 0.000 1.119 45 A CA -0.650 51.416 52.037 0.047 0.000 0.790 45 A CB 1.685 20.744 19.000 0.098 0.000 1.273 45 A HN 0.967 nan 8.150 nan 0.000 0.452 46 V N 0.315 120.264 119.914 0.058 0.000 3.612 46 V HA 0.062 4.183 4.120 0.001 0.000 0.268 46 V C 1.650 177.778 176.094 0.056 0.000 1.365 46 V CA 0.727 63.063 62.300 0.061 0.000 1.044 46 V CB 0.186 32.035 31.823 0.043 0.000 0.820 46 V HN 0.846 nan 8.190 nan 0.000 0.444 47 Q N 0.396 120.224 119.800 0.047 0.000 2.403 47 Q HA 0.034 4.375 4.340 0.001 0.000 0.203 47 Q C 1.351 177.369 176.000 0.031 0.000 0.932 47 Q CA 0.770 56.593 55.803 0.033 0.000 0.945 47 Q CB 0.027 28.779 28.738 0.023 0.000 1.045 47 Q HN 0.570 nan 8.270 nan 0.000 0.511 48 D N -0.740 119.692 120.400 0.053 0.000 2.144 48 D HA -0.047 4.594 4.640 0.001 0.000 0.207 48 D C 0.981 177.289 176.300 0.014 0.000 0.970 48 D CA 0.845 54.869 54.000 0.040 0.000 0.853 48 D CB 0.021 40.879 40.800 0.095 0.000 1.007 48 D HN 0.221 nan 8.370 nan 0.000 0.469 49 N N -0.300 118.424 118.700 0.041 0.000 2.348 49 N HA -0.107 4.634 4.740 0.001 0.000 0.185 49 N C 1.603 177.111 175.510 -0.003 0.000 1.019 49 N CA 0.479 53.539 53.050 0.017 0.000 0.880 49 N CB -0.022 38.497 38.487 0.054 0.000 0.965 49 N HN 0.081 nan 8.380 nan 0.000 0.437 50 V N 0.200 120.119 119.914 0.008 0.000 2.871 50 V HA -0.089 4.032 4.120 0.001 0.000 0.256 50 V C 1.771 177.851 176.094 -0.023 0.000 1.082 50 V CA 1.212 63.513 62.300 0.003 0.000 1.105 50 V CB -0.411 31.421 31.823 0.015 0.000 0.713 50 V HN 0.251 nan 8.190 nan 0.000 0.473 51 K N 0.309 120.690 120.400 -0.032 0.000 2.103 51 K HA -0.033 4.288 4.320 0.001 0.000 0.204 51 K C 2.074 178.628 176.600 -0.077 0.000 1.052 51 K CA 0.985 57.242 56.287 -0.050 0.000 0.945 51 K CB -0.338 32.132 32.500 -0.050 0.000 0.722 51 K HN 0.310 nan 8.250 nan 0.000 0.443 52 V N 1.417 121.277 119.914 -0.089 0.000 2.324 52 V HA -0.312 3.809 4.120 0.001 0.000 0.250 52 V C 2.064 178.055 176.094 -0.173 0.000 1.060 52 V CA 1.938 64.162 62.300 -0.127 0.000 1.042 52 V CB -0.590 31.153 31.823 -0.134 0.000 0.650 52 V HN 0.264 nan 8.190 nan 0.000 0.450 53 S N 0.109 115.699 115.700 -0.184 0.000 2.378 53 S HA -0.247 4.224 4.470 0.001 0.000 0.221 53 S C 1.877 176.434 174.600 -0.071 0.000 1.037 53 S CA 2.033 60.104 58.200 -0.216 0.000 1.069 53 S CB -0.531 62.628 63.200 -0.068 0.000 1.006 53 S HN 0.374 nan 8.310 nan 0.000 0.423 54 L N 1.542 122.731 121.223 -0.057 0.000 1.971 54 L HA -0.183 4.158 4.340 0.001 0.000 0.215 54 L C 2.665 179.473 176.870 -0.104 0.000 1.072 54 L CA 1.986 56.789 54.840 -0.062 0.000 0.758 54 L CB -1.067 40.955 42.059 -0.060 0.000 0.889 54 L HN 0.346 nan 8.230 nan 0.000 0.433 55 A N -0.623 122.133 122.820 -0.108 0.000 1.896 55 A HA -0.369 3.952 4.320 0.001 0.000 0.220 55 A C 2.290 179.752 177.584 -0.202 0.000 1.206 55 A CA 2.504 54.457 52.037 -0.140 0.000 0.647 55 A CB -1.418 17.510 19.000 -0.120 0.000 0.828 55 A HN 0.562 nan 8.150 nan 0.000 0.455 56 F N 1.088 120.843 119.950 -0.324 0.000 2.161 56 F HA -0.007 4.520 4.527 0.001 0.000 0.300 56 F C 2.115 177.623 175.800 -0.486 0.000 1.089 56 F CA 1.734 59.480 58.000 -0.424 0.000 1.282 56 F CB -0.708 38.045 39.000 -0.411 0.000 1.010 56 F HN 0.153 nan 8.300 nan 0.000 0.485 57 G N 1.505 109.938 108.800 -0.613 0.000 2.448 57 G HA2 -0.158 3.803 3.960 0.001 0.000 0.218 57 G HA3 -0.158 3.803 3.960 0.001 0.000 0.218 57 G C 1.605 176.185 174.900 -0.534 0.000 1.135 57 G CA 0.735 45.444 45.100 -0.652 0.000 0.784 57 G HN 0.484 nan 8.290 nan 0.000 0.543 58 L N 1.275 122.241 121.223 -0.428 0.000 2.068 58 L HA 0.011 4.352 4.340 0.001 0.000 0.204 58 L C 2.492 179.123 176.870 -0.399 0.000 1.076 58 L CA 2.395 57.041 54.840 -0.325 0.000 0.753 58 L CB -1.202 40.724 42.059 -0.221 0.000 0.910 58 L HN 0.262 nan 8.230 nan 0.000 0.439 59 S N 0.809 116.185 115.700 -0.540 0.000 2.420 59 S HA -0.180 4.291 4.470 0.001 0.000 0.237 59 S C 2.073 176.206 174.600 -0.779 0.000 1.023 59 S CA 1.650 59.502 58.200 -0.581 0.000 0.991 59 S CB -0.596 62.160 63.200 -0.739 0.000 0.792 59 S HN 0.512 nan 8.310 nan 0.000 0.488 60 I N 1.910 121.852 120.570 -1.046 0.000 2.163 60 I HA -0.178 3.993 4.170 0.001 0.000 0.240 60 I C 2.946 178.907 176.117 -0.261 0.000 1.081 60 I CA 1.230 62.123 61.300 -0.678 0.000 1.353 60 I CB -0.697 36.859 38.000 -0.740 0.000 1.054 60 I HN 0.353 nan 8.210 nan 0.000 0.407 61 A N 0.313 122.970 122.820 -0.272 0.000 1.933 61 A HA -0.198 4.123 4.320 0.001 0.000 0.218 61 A C 2.212 179.726 177.584 -0.116 0.000 1.175 61 A CA 2.238 54.178 52.037 -0.162 0.000 0.628 61 A CB -1.172 17.736 19.000 -0.153 0.000 0.814 61 A HN 0.420 nan 8.150 nan 0.000 0.444 62 T N 0.789 115.271 114.554 -0.119 0.000 3.118 62 T HA -0.050 4.300 4.350 0.001 0.000 0.269 62 T C 1.427 176.111 174.700 -0.028 0.000 1.166 62 T CA 0.657 62.719 62.100 -0.065 0.000 1.073 62 T CB -0.273 68.562 68.868 -0.055 0.000 0.884 62 T HN 0.288 nan 8.240 nan 0.000 0.550 63 L N 0.214 121.416 121.223 -0.035 0.000 2.291 63 L HA 0.121 4.462 4.340 0.001 0.000 0.214 63 L C 1.892 178.707 176.870 -0.091 0.000 1.120 63 L CA 0.987 55.793 54.840 -0.058 0.000 0.799 63 L CB -1.168 40.814 42.059 -0.129 0.000 0.925 63 L HN 0.414 nan 8.230 nan 0.000 0.446 64 A N 0.223 122.997 122.820 -0.076 0.000 2.872 64 A HA -0.261 4.060 4.320 0.001 0.000 0.273 64 A C 0.779 178.331 177.584 -0.053 0.000 1.442 64 A CA 0.800 52.811 52.037 -0.044 0.000 0.801 64 A CB -2.198 16.797 19.000 -0.008 0.000 1.031 64 A HN 0.593 nan 8.150 nan 0.000 0.582 65 Q N 0.528 120.237 119.800 -0.151 0.000 2.177 65 Q HA 0.276 4.617 4.340 0.001 0.000 0.148 65 Q C 1.187 177.190 176.000 0.004 0.000 0.817 65 Q CA 0.791 56.480 55.803 -0.191 0.000 1.023 65 Q CB -0.870 27.699 28.738 -0.283 0.000 1.514 65 Q HN 0.788 nan 8.270 nan 0.000 0.352 66 S N -1.294 114.434 115.700 0.046 0.000 2.500 66 S HA 0.046 4.516 4.470 0.001 0.000 0.174 66 S C 1.594 176.246 174.600 0.086 0.000 0.857 66 S CA 0.192 58.424 58.200 0.053 0.000 0.905 66 S CB -0.423 62.797 63.200 0.034 0.000 0.819 66 S HN 0.290 nan 8.310 nan 0.000 0.557 67 V N 2.298 122.260 119.914 0.080 0.000 2.379 67 V HA 0.070 4.191 4.120 0.001 0.000 0.243 67 V C 2.710 178.863 176.094 0.099 0.000 1.035 67 V CA 1.721 64.066 62.300 0.075 0.000 1.035 67 V CB -1.594 30.261 31.823 0.053 0.000 0.673 67 V HN 0.683 nan 8.190 nan 0.000 0.457 68 G N -0.878 108.005 108.800 0.138 0.000 2.532 68 G HA2 -0.180 3.780 3.960 0.001 0.000 0.222 68 G HA3 -0.180 3.780 3.960 0.001 0.000 0.222 68 G C 0.810 175.781 174.900 0.118 0.000 1.102 68 G CA 1.070 46.272 45.100 0.169 0.000 0.742 68 G HN 0.613 nan 8.290 nan 0.000 0.577 69 H N -2.564 116.525 119.070 0.032 0.000 4.010 69 H HA 0.507 5.064 4.556 0.001 0.000 0.378 69 H C -0.979 174.396 175.328 0.079 0.000 1.639 69 H CA -1.036 55.043 56.048 0.052 0.000 1.137 69 H CB 1.176 30.971 29.762 0.056 0.000 1.373 69 H HN -0.036 nan 8.280 nan 0.000 0.737 70 I N 0.587 121.319 120.570 0.271 0.000 3.002 70 I HA 0.113 4.284 4.170 0.001 0.000 0.310 70 I C 0.018 176.196 176.117 0.102 0.000 1.087 70 I CA -0.623 60.779 61.300 0.170 0.000 1.017 70 I CB 2.116 40.240 38.000 0.206 0.000 1.226 70 I HN 0.463 nan 8.210 nan 0.000 0.443 71 S N 3.500 119.227 115.700 0.044 0.000 3.007 71 S HA 0.300 4.771 4.470 0.001 0.000 0.312 71 S C 0.769 175.367 174.600 -0.002 0.000 1.068 71 S CA 0.669 58.878 58.200 0.014 0.000 1.597 71 S CB -0.804 62.393 63.200 -0.004 0.000 1.495 71 S HN 0.924 nan 8.310 nan 0.000 0.612 72 G N 0.524 109.332 108.800 0.014 0.000 4.589 72 G HA2 0.442 4.403 3.960 0.001 0.000 0.218 72 G HA3 0.442 4.403 3.960 0.001 0.000 0.218 72 G C 0.201 175.114 174.900 0.021 0.000 0.678 72 G CA 0.278 45.381 45.100 0.005 0.000 0.859 72 G HN 1.126 nan 8.290 nan 0.000 0.650 73 A N 0.237 123.068 122.820 0.019 0.000 6.182 73 A HA -0.138 4.183 4.320 0.001 0.000 0.285 73 A C 0.654 178.272 177.584 0.056 0.000 1.979 73 A CA 1.013 53.050 52.037 -0.001 0.000 0.740 73 A CB -1.526 17.471 19.000 -0.007 0.000 1.172 73 A HN 2.082 nan 8.150 nan 0.000 0.388 74 H N 0.143 119.213 119.070 0.001 0.000 2.852 74 H HA 0.434 4.991 4.556 0.001 0.000 0.362 74 H C -0.596 174.801 175.328 0.115 0.000 1.122 74 H CA 1.002 57.118 56.048 0.113 0.000 1.419 74 H CB 0.086 29.993 29.762 0.241 0.000 1.401 74 H HN 1.038 nan 8.280 nan 0.000 0.609 75 L N 2.764 123.516 121.223 -0.784 0.000 2.482 75 L HA 0.373 4.714 4.340 0.001 0.000 0.269 75 L C -0.354 176.229 176.870 -0.479 0.000 0.967 75 L CA -0.741 53.853 54.840 -0.410 0.000 0.851 75 L CB 1.045 43.032 42.059 -0.119 0.000 1.242 75 L HN 0.483 nan 8.230 nan 0.000 0.404 76 N N 3.444 122.101 118.700 -0.071 0.000 2.467 76 N HA 0.430 5.170 4.740 0.001 0.000 0.262 76 N C -1.677 173.880 175.510 0.078 0.000 1.234 76 N CA -0.972 52.163 53.050 0.143 0.000 0.952 76 N CB 0.968 39.667 38.487 0.353 0.000 1.158 76 N HN 0.364 nan 8.380 nan 0.000 0.463 77 P HA -0.374 nan 4.420 nan 0.000 0.223 77 P C 0.641 178.010 177.300 0.115 0.000 0.816 77 P CA 2.201 65.346 63.100 0.075 0.000 1.074 77 P CB -0.328 31.368 31.700 -0.008 0.000 0.700 78 A N -1.208 121.695 122.820 0.138 0.000 1.969 78 A HA -0.299 4.021 4.320 0.001 0.000 0.223 78 A C 2.321 179.983 177.584 0.129 0.000 1.218 78 A CA 3.555 55.700 52.037 0.180 0.000 0.667 78 A CB -2.058 17.044 19.000 0.168 0.000 0.826 78 A HN 0.199 nan 8.150 nan 0.000 0.472 79 V N -1.224 118.749 119.914 0.099 0.000 2.270 79 V HA -0.217 3.904 4.120 0.001 0.000 0.245 79 V C 2.522 178.642 176.094 0.044 0.000 1.043 79 V CA 2.356 64.698 62.300 0.070 0.000 1.014 79 V CB -1.970 29.903 31.823 0.083 0.000 0.645 79 V HN 0.570 nan 8.190 nan 0.000 0.447 80 T N 0.986 115.564 114.554 0.039 0.000 2.624 80 T HA -0.326 4.025 4.350 0.001 0.000 0.266 80 T C 1.907 176.618 174.700 0.019 0.000 1.050 80 T CA 2.482 64.595 62.100 0.021 0.000 1.163 80 T CB -0.529 68.362 68.868 0.038 0.000 0.861 80 T HN 0.307 nan 8.240 nan 0.000 0.443 81 L N 0.479 121.736 121.223 0.057 0.000 2.005 81 L HA 0.007 4.348 4.340 0.001 0.000 0.207 81 L C 2.982 179.870 176.870 0.029 0.000 1.072 81 L CA 1.615 56.489 54.840 0.056 0.000 0.744 81 L CB -0.986 41.152 42.059 0.131 0.000 0.895 81 L HN 0.436 nan 8.230 nan 0.000 0.433 82 G N -0.098 108.732 108.800 0.050 0.000 2.505 82 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 82 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 82 G C 1.462 176.348 174.900 -0.023 0.000 1.145 82 G CA 1.436 46.550 45.100 0.023 0.000 0.761 82 G HN 0.380 nan 8.290 nan 0.000 0.571 83 L N -0.518 120.681 121.223 -0.040 0.000 2.049 83 L HA 0.144 4.485 4.340 0.001 0.000 0.203 83 L C 2.796 179.607 176.870 -0.098 0.000 1.074 83 L CA 0.369 55.165 54.840 -0.074 0.000 0.749 83 L CB -0.634 41.379 42.059 -0.076 0.000 0.907 83 L HN 0.086 nan 8.230 nan 0.000 0.439 84 L N -0.100 121.054 121.223 -0.115 0.000 2.191 84 L HA -0.191 4.150 4.340 0.001 0.000 0.212 84 L C 2.447 179.201 176.870 -0.193 0.000 1.103 84 L CA 1.000 55.741 54.840 -0.164 0.000 0.769 84 L CB -0.382 41.574 42.059 -0.171 0.000 0.908 84 L HN 0.275 nan 8.230 nan 0.000 0.438 85 L N -1.849 119.279 121.223 -0.157 0.000 2.068 85 L HA -0.116 4.225 4.340 0.001 0.000 0.204 85 L C 2.647 179.469 176.870 -0.081 0.000 1.076 85 L CA 1.150 55.884 54.840 -0.176 0.000 0.753 85 L CB -0.575 41.446 42.059 -0.063 0.000 0.910 85 L HN 0.148 nan 8.230 nan 0.000 0.439 86 S N -1.124 114.549 115.700 -0.044 0.000 2.489 86 S HA -0.108 4.362 4.470 0.001 0.000 0.228 86 S C 1.898 176.487 174.600 -0.018 0.000 0.995 86 S CA 0.602 58.797 58.200 -0.007 0.000 0.934 86 S CB -0.182 63.010 63.200 -0.014 0.000 0.771 86 S HN 0.470 nan 8.310 nan 0.000 0.522 87 C N 0.795 120.060 119.300 -0.059 0.000 2.563 87 C HA 0.347 4.807 4.460 0.001 0.000 0.268 87 C C 0.721 175.677 174.990 -0.057 0.000 1.365 87 C CA -0.265 58.717 59.018 -0.060 0.000 1.754 87 C CB -0.848 26.836 27.740 -0.094 0.000 1.932 87 C HN 0.418 nan 8.230 nan 0.000 0.536 88 Q N 0.045 119.799 119.800 -0.078 0.000 2.456 88 Q HA 0.507 4.848 4.340 0.001 0.000 0.252 88 Q C 0.288 176.304 176.000 0.028 0.000 1.042 88 Q CA 0.075 55.838 55.803 -0.067 0.000 0.766 88 Q CB 0.722 29.352 28.738 -0.181 0.000 1.196 88 Q HN 0.447 nan 8.270 nan 0.000 0.504 89 I N -0.583 120.029 120.570 0.070 0.000 3.196 89 I HA -0.070 4.101 4.170 0.001 0.000 0.248 89 I C 1.337 177.528 176.117 0.124 0.000 1.105 89 I CA 0.214 61.587 61.300 0.121 0.000 1.482 89 I CB 0.233 38.281 38.000 0.081 0.000 1.400 89 I HN 0.415 nan 8.210 nan 0.000 0.464 90 S N 1.415 117.162 115.700 0.078 0.000 2.400 90 S HA -0.150 4.321 4.470 0.001 0.000 0.234 90 S C 0.988 175.640 174.600 0.087 0.000 1.049 90 S CA 1.374 59.614 58.200 0.066 0.000 1.039 90 S CB -0.339 62.887 63.200 0.044 0.000 0.856 90 S HN 0.278 nan 8.310 nan 0.000 0.465 91 I N -3.553 117.086 120.570 0.116 0.000 3.911 91 I HA 0.495 4.666 4.170 0.001 0.000 0.262 91 I C -1.007 175.293 176.117 0.305 0.000 1.097 91 I CA -0.832 60.559 61.300 0.153 0.000 1.318 91 I CB 1.048 39.105 38.000 0.094 0.000 1.350 91 I HN -0.057 nan 8.210 nan 0.000 0.439 92 F N 1.524 121.480 119.950 0.010 0.000 2.554 92 F HA 0.349 4.877 4.527 0.001 0.000 0.387 92 F C -0.688 175.121 175.800 0.014 0.000 1.462 92 F CA -0.177 57.830 58.000 0.012 0.000 1.072 92 F CB 0.403 39.413 39.000 0.015 0.000 1.894 92 F HN 0.111 nan 8.300 nan 0.000 0.506 93 R N 1.538 122.047 120.500 0.015 0.000 2.467 93 R HA 0.803 5.144 4.340 0.001 0.000 0.299 93 R C -0.411 175.867 176.300 -0.038 0.000 1.120 93 R CA -0.423 55.682 56.100 0.009 0.000 0.940 93 R CB 1.629 31.954 30.300 0.043 0.000 1.161 93 R HN 0.155 nan 8.270 nan 0.000 0.506 94 A N 3.097 125.885 122.820 -0.054 0.000 2.297 94 A HA 0.117 4.438 4.320 0.001 0.000 0.230 94 A C -0.205 177.365 177.584 -0.024 0.000 2.091 94 A CA -0.405 51.603 52.037 -0.048 0.000 1.861 94 A CB -0.423 18.496 19.000 -0.135 0.000 0.755 94 A HN 0.575 nan 8.150 nan 0.000 0.905 95 L N -0.883 120.352 121.223 0.021 0.000 2.513 95 L HA 0.208 4.548 4.340 0.001 0.000 0.222 95 L C 2.214 179.133 176.870 0.083 0.000 1.096 95 L CA 0.729 55.592 54.840 0.037 0.000 0.857 95 L CB -0.670 41.407 42.059 0.031 0.000 1.026 95 L HN 0.503 nan 8.230 nan 0.000 0.469 96 M N -0.765 118.903 119.600 0.113 0.000 2.088 96 M HA -0.238 4.243 4.480 0.001 0.000 0.256 96 M C 2.129 178.479 176.300 0.083 0.000 1.071 96 M CA 2.118 57.470 55.300 0.086 0.000 1.097 96 M CB -1.245 31.392 32.600 0.062 0.000 1.315 96 M HN 0.068 nan 8.290 nan 0.000 0.406 97 Y N 0.008 120.279 120.300 -0.049 0.000 2.315 97 Y HA -0.123 4.428 4.550 0.002 0.000 0.288 97 Y C 2.166 178.043 175.900 -0.038 0.000 1.154 97 Y CA 0.954 59.022 58.100 -0.052 0.000 1.229 97 Y CB -1.122 37.310 38.460 -0.047 0.000 0.980 97 Y HN 0.253 nan 8.280 nan 0.000 0.540 98 I N -0.879 119.777 120.570 0.143 0.000 2.163 98 I HA -0.265 3.906 4.170 0.001 0.000 0.240 98 I C 1.964 178.117 176.117 0.061 0.000 1.081 98 I CA 1.316 62.668 61.300 0.086 0.000 1.353 98 I CB -0.577 37.465 38.000 0.069 0.000 1.054 98 I HN 0.062 nan 8.210 nan 0.000 0.407 99 I N 1.396 121.993 120.570 0.044 0.000 2.208 99 I HA -0.297 3.874 4.170 0.001 0.000 0.245 99 I C 2.808 178.920 176.117 -0.008 0.000 1.097 99 I CA 1.664 62.978 61.300 0.024 0.000 1.363 99 I CB -0.638 37.374 38.000 0.020 0.000 1.051 99 I HN 0.187 nan 8.210 nan 0.000 0.413 100 A N -0.174 122.618 122.820 -0.047 0.000 1.865 100 A HA -0.290 4.031 4.320 0.001 0.000 0.217 100 A C 2.335 179.895 177.584 -0.041 0.000 1.191 100 A CA 1.774 53.745 52.037 -0.111 0.000 0.623 100 A CB -0.717 18.174 19.000 -0.181 0.000 0.826 100 A HN 0.403 nan 8.150 nan 0.000 0.444 101 Q N -0.380 119.422 119.800 0.004 0.000 2.045 101 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 101 Q C 2.407 178.442 176.000 0.059 0.000 0.991 101 Q CA 1.962 57.784 55.803 0.031 0.000 0.851 101 Q CB -1.013 27.745 28.738 0.033 0.000 0.911 101 Q HN 0.695 nan 8.270 nan 0.000 0.418 102 C N -0.504 118.834 119.300 0.064 0.000 2.413 102 C HA -0.127 4.334 4.460 0.001 0.000 0.276 102 C C 2.873 177.927 174.990 0.107 0.000 1.236 102 C CA 0.833 59.903 59.018 0.087 0.000 1.735 102 C CB -1.054 26.733 27.740 0.078 0.000 2.031 102 C HN 0.337 nan 8.230 nan 0.000 0.474 103 V N 1.119 121.071 119.914 0.064 0.000 2.233 103 V HA -0.161 3.960 4.120 0.001 0.000 0.247 103 V C 2.694 178.835 176.094 0.079 0.000 1.050 103 V CA 2.511 64.842 62.300 0.052 0.000 1.010 103 V CB -1.654 30.152 31.823 -0.028 0.000 0.637 103 V HN 0.636 nan 8.190 nan 0.000 0.444 104 G N -0.637 108.218 108.800 0.091 0.000 2.485 104 G HA2 -0.225 3.736 3.960 0.001 0.000 0.221 104 G HA3 -0.225 3.736 3.960 0.001 0.000 0.221 104 G C 1.705 176.707 174.900 0.170 0.000 1.115 104 G CA 1.175 46.396 45.100 0.201 0.000 0.751 104 G HN 0.654 nan 8.290 nan 0.000 0.567 105 A N 0.753 123.658 122.820 0.141 0.000 1.898 105 A HA 0.073 4.394 4.320 0.001 0.000 0.216 105 A C 2.366 180.031 177.584 0.135 0.000 1.181 105 A CA 1.273 53.397 52.037 0.145 0.000 0.620 105 A CB -0.297 18.801 19.000 0.164 0.000 0.819 105 A HN 0.378 nan 8.150 nan 0.000 0.442 106 I N -0.026 120.648 120.570 0.173 0.000 2.179 106 I HA -0.228 3.943 4.170 0.001 0.000 0.242 106 I C 2.292 178.430 176.117 0.036 0.000 1.088 106 I CA 1.396 62.772 61.300 0.125 0.000 1.357 106 I CB -0.480 37.656 38.000 0.226 0.000 1.051 106 I HN 0.165 nan 8.210 nan 0.000 0.409 107 V N 1.091 121.056 119.914 0.084 0.000 2.343 107 V HA -0.259 3.862 4.120 0.001 0.000 0.247 107 V C 2.789 178.930 176.094 0.079 0.000 1.051 107 V CA 1.761 64.116 62.300 0.093 0.000 1.036 107 V CB -1.422 30.517 31.823 0.193 0.000 0.654 107 V HN 0.492 nan 8.190 nan 0.000 0.451 108 A N 1.245 124.117 122.820 0.087 0.000 1.917 108 A HA -0.278 4.043 4.320 0.001 0.000 0.219 108 A C 2.458 180.038 177.584 -0.006 0.000 1.182 108 A CA 2.751 54.808 52.037 0.034 0.000 0.633 108 A CB -1.071 17.954 19.000 0.041 0.000 0.819 108 A HN 0.666 nan 8.150 nan 0.000 0.448 109 T N -3.383 111.150 114.554 -0.035 0.000 3.113 109 T HA 0.403 4.754 4.350 0.001 0.000 0.256 109 T C 1.562 176.196 174.700 -0.110 0.000 1.131 109 T CA 1.216 63.260 62.100 -0.093 0.000 1.074 109 T CB -0.071 68.688 68.868 -0.182 0.000 0.944 109 T HN 0.492 nan 8.240 nan 0.000 0.516 110 A N 1.339 124.109 122.820 -0.082 0.000 1.911 110 A HA 0.394 4.715 4.320 0.001 0.000 0.212 110 A C 2.193 179.721 177.584 -0.093 0.000 1.189 110 A CA 0.502 52.493 52.037 -0.078 0.000 0.639 110 A CB -0.443 18.531 19.000 -0.044 0.000 0.839 110 A HN 0.547 nan 8.150 nan 0.000 0.449 111 I N 0.823 121.330 120.570 -0.105 0.000 2.761 111 I HA -0.151 4.020 4.170 0.001 0.000 0.261 111 I C 2.291 178.214 176.117 -0.324 0.000 1.198 111 I CA 0.693 61.882 61.300 -0.185 0.000 1.482 111 I CB -0.277 37.623 38.000 -0.168 0.000 1.100 111 I HN 0.502 nan 8.210 nan 0.000 0.445 112 L N -0.624 120.456 121.223 -0.237 0.000 2.051 112 L HA -0.222 4.119 4.340 0.001 0.000 0.214 112 L C 2.298 179.039 176.870 -0.215 0.000 1.076 112 L CA 1.883 56.592 54.840 -0.218 0.000 0.758 112 L CB -1.657 40.364 42.059 -0.063 0.000 0.890 112 L HN 0.054 nan 8.230 nan 0.000 0.433 113 S N -0.197 115.413 115.700 -0.150 0.000 2.555 113 S HA 0.078 4.548 4.470 0.001 0.000 0.267 113 S C 1.376 175.913 174.600 -0.106 0.000 1.109 113 S CA 2.213 60.354 58.200 -0.098 0.000 1.578 113 S CB -1.390 61.761 63.200 -0.082 0.000 1.234 113 S HN 1.318 nan 8.310 nan 0.000 0.413 114 G N 0.336 109.064 108.800 -0.121 0.000 2.601 114 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 114 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 114 G C 0.588 175.478 174.900 -0.016 0.000 1.289 114 G CA 0.418 45.461 45.100 -0.095 0.000 0.920 114 G HN 1.265 nan 8.290 nan 0.000 0.571 115 I N -1.560 119.022 120.570 0.020 0.000 2.361 115 I HA -0.010 4.161 4.170 0.001 0.000 0.251 115 I C 2.711 178.880 176.117 0.087 0.000 1.133 115 I CA 2.743 64.075 61.300 0.052 0.000 1.413 115 I CB -1.532 36.508 38.000 0.067 0.000 1.073 115 I HN 0.589 nan 8.210 nan 0.000 0.424 116 T N 1.369 115.993 114.554 0.117 0.000 2.592 116 T HA -0.283 4.068 4.350 0.001 0.000 0.267 116 T C 2.042 176.823 174.700 0.135 0.000 1.060 116 T CA 2.838 65.046 62.100 0.179 0.000 1.167 116 T CB -0.894 68.079 68.868 0.174 0.000 0.863 116 T HN 0.744 nan 8.240 nan 0.000 0.431 117 S N 1.544 117.284 115.700 0.067 0.000 2.402 117 S HA -0.085 4.386 4.470 0.001 0.000 0.229 117 S C 2.285 176.895 174.600 0.017 0.000 1.021 117 S CA 1.259 59.476 58.200 0.029 0.000 0.974 117 S CB -0.584 62.618 63.200 0.004 0.000 0.800 117 S HN 0.469 nan 8.310 nan 0.000 0.484 118 S N 2.141 117.856 115.700 0.024 0.000 2.368 118 S HA 0.186 4.657 4.470 0.001 0.000 0.224 118 S C 1.647 176.258 174.600 0.019 0.000 1.029 118 S CA 0.954 59.164 58.200 0.016 0.000 0.988 118 S CB -0.452 62.759 63.200 0.019 0.000 0.838 118 S HN 0.423 nan 8.310 nan 0.000 0.462 119 L N 1.563 122.811 121.223 0.042 0.000 2.592 119 L HA 0.125 4.466 4.340 0.001 0.000 0.227 119 L C 0.144 177.004 176.870 -0.017 0.000 1.127 119 L CA 0.148 55.012 54.840 0.040 0.000 0.884 119 L CB -0.228 41.889 42.059 0.097 0.000 1.065 119 L HN 0.235 nan 8.230 nan 0.000 0.457 120 T N -0.498 114.026 114.554 -0.050 0.000 2.899 120 T HA 0.377 4.728 4.350 0.001 0.000 0.284 120 T C 0.564 175.198 174.700 -0.109 0.000 1.004 120 T CA -0.397 61.608 62.100 -0.158 0.000 1.043 120 T CB 1.515 70.296 68.868 -0.145 0.000 1.013 120 T HN 0.241 nan 8.240 nan 0.000 0.518 121 G N 0.988 109.709 108.800 -0.131 0.000 2.467 121 G HA2 0.131 4.091 3.960 0.001 0.000 0.257 121 G HA3 0.131 4.091 3.960 0.001 0.000 0.257 121 G C 1.040 175.905 174.900 -0.058 0.000 1.227 121 G CA -0.521 44.531 45.100 -0.080 0.000 0.835 121 G HN 0.673 nan 8.290 nan 0.000 0.556 122 N N 0.897 119.573 118.700 -0.040 0.000 2.247 122 N HA -0.233 4.508 4.740 0.001 0.000 0.187 122 N C 2.056 177.548 175.510 -0.030 0.000 0.885 122 N CA 2.096 55.127 53.050 -0.032 0.000 0.910 122 N CB -0.275 38.198 38.487 -0.025 0.000 1.055 122 N HN 0.407 nan 8.380 nan 0.000 0.813 123 S N 1.157 116.840 115.700 -0.029 0.000 2.840 123 S HA 0.059 4.529 4.470 0.001 0.000 0.235 123 S C 1.766 176.360 174.600 -0.010 0.000 0.968 123 S CA 0.084 58.272 58.200 -0.019 0.000 1.026 123 S CB -0.448 62.742 63.200 -0.016 0.000 0.788 123 S HN 0.454 nan 8.310 nan 0.000 0.487 124 L N 1.833 123.046 121.223 -0.017 0.000 1.987 124 L HA -0.057 4.284 4.340 0.001 0.000 0.230 124 L C 1.184 178.074 176.870 0.034 0.000 1.089 124 L CA 2.002 56.845 54.840 0.005 0.000 0.802 124 L CB -1.809 40.245 42.059 -0.008 0.000 0.905 124 L HN 0.405 nan 8.230 nan 0.000 0.441 125 G N -0.108 108.702 108.800 0.016 0.000 2.502 125 G HA2 -0.275 3.686 3.960 0.001 0.000 0.273 125 G HA3 -0.275 3.686 3.960 0.001 0.000 0.273 125 G C 0.713 175.627 174.900 0.024 0.000 1.021 125 G CA 0.350 45.460 45.100 0.017 0.000 1.333 125 G HN 0.688 nan 8.290 nan 0.000 0.508 126 R N 0.583 121.084 120.500 0.001 0.000 2.185 126 R HA -0.121 4.220 4.340 0.001 0.000 0.247 126 R C 1.016 177.302 176.300 -0.025 0.000 1.159 126 R CA 2.281 58.376 56.100 -0.009 0.000 0.988 126 R CB -0.306 29.977 30.300 -0.028 0.000 0.871 126 R HN 0.866 nan 8.270 nan 0.000 0.458 127 N N -0.201 118.477 118.700 -0.037 0.000 3.106 127 N HA 0.005 4.746 4.740 0.001 0.000 0.253 127 N C -1.325 174.149 175.510 -0.060 0.000 1.506 127 N CA -0.728 52.284 53.050 -0.064 0.000 0.876 127 N CB 0.571 38.982 38.487 -0.126 0.000 1.452 127 N HN -0.011 nan 8.380 nan 0.000 0.542 128 D N 0.091 120.439 120.400 -0.088 0.000 2.319 128 D HA -0.010 4.631 4.640 0.001 0.000 0.235 128 D C 0.235 176.510 176.300 -0.043 0.000 1.304 128 D CA 0.338 54.302 54.000 -0.060 0.000 0.894 128 D CB 1.086 41.826 40.800 -0.099 0.000 1.183 128 D HN 0.562 nan 8.370 nan 0.000 0.472 129 L N -0.770 120.472 121.223 0.031 0.000 2.718 129 L HA 0.239 4.580 4.340 0.001 0.000 0.247 129 L C 1.526 178.499 176.870 0.171 0.000 1.028 129 L CA 0.515 55.393 54.840 0.064 0.000 1.031 129 L CB -0.033 42.054 42.059 0.047 0.000 1.910 129 L HN 0.588 nan 8.230 nan 0.000 0.526 130 A N -0.224 122.696 122.820 0.167 0.000 2.661 130 A HA 0.316 4.637 4.320 0.001 0.000 0.278 130 A C -0.735 176.936 177.584 0.144 0.000 1.090 130 A CA -0.005 52.151 52.037 0.197 0.000 0.969 130 A CB -0.251 18.843 19.000 0.156 0.000 1.240 130 A HN 0.423 nan 8.150 nan 0.000 0.578 131 D N -0.510 119.964 120.400 0.124 0.000 5.608 131 D HA 0.191 4.832 4.640 0.001 0.000 0.192 131 D C 0.996 177.314 176.300 0.029 0.000 0.974 131 D CA 1.695 55.732 54.000 0.062 0.000 1.048 131 D CB -1.337 39.502 40.800 0.065 0.000 1.155 131 D HN 1.654 nan 8.370 nan 0.000 0.650 132 G N 0.963 109.798 108.800 0.059 0.000 2.596 132 G HA2 -0.127 3.834 3.960 0.001 0.000 0.295 132 G HA3 -0.127 3.834 3.960 0.001 0.000 0.295 132 G C -0.254 174.727 174.900 0.136 0.000 1.240 132 G CA 0.498 45.686 45.100 0.147 0.000 0.985 132 G HN 1.479 nan 8.290 nan 0.000 0.555 133 V N 2.164 122.185 119.914 0.178 0.000 2.398 133 V HA 0.656 4.777 4.120 0.001 0.000 0.282 133 V C -0.335 175.825 176.094 0.109 0.000 1.014 133 V CA 0.125 62.500 62.300 0.124 0.000 0.838 133 V CB 0.878 32.769 31.823 0.114 0.000 1.018 133 V HN 1.487 nan 8.190 nan 0.000 0.432 134 N N 1.831 120.569 118.700 0.063 0.000 3.186 134 N HA 0.271 5.012 4.740 0.001 0.000 0.230 134 N C -0.489 175.025 175.510 0.006 0.000 1.062 134 N CA -0.404 52.670 53.050 0.041 0.000 1.084 134 N CB 1.327 39.840 38.487 0.043 0.000 1.662 134 N HN 0.435 nan 8.380 nan 0.000 0.627 135 S N 0.934 116.630 115.700 -0.006 0.000 2.680 135 S HA 0.230 4.701 4.470 0.001 0.000 0.249 135 S C 1.411 175.973 174.600 -0.063 0.000 1.358 135 S CA 0.199 58.376 58.200 -0.039 0.000 0.963 135 S CB -0.304 62.878 63.200 -0.030 0.000 0.984 135 S HN 1.053 nan 8.310 nan 0.000 0.584 136 G N 0.380 109.121 108.800 -0.097 0.000 3.194 136 G HA2 0.144 4.104 3.960 0.001 0.000 0.208 136 G HA3 0.144 4.104 3.960 0.001 0.000 0.208 136 G C 0.739 175.604 174.900 -0.058 0.000 1.240 136 G CA 0.510 45.545 45.100 -0.108 0.000 1.044 136 G HN 0.784 nan 8.290 nan 0.000 0.495 137 Q N -1.427 118.351 119.800 -0.035 0.000 2.316 137 Q HA 0.211 4.552 4.340 0.001 0.000 0.235 137 Q C 1.605 177.602 176.000 -0.005 0.000 0.863 137 Q CA 0.532 56.326 55.803 -0.015 0.000 0.939 137 Q CB -0.106 28.628 28.738 -0.006 0.000 1.108 137 Q HN 0.099 nan 8.270 nan 0.000 0.522 138 G N 1.611 110.407 108.800 -0.007 0.000 3.541 138 G HA2 0.426 4.387 3.960 0.001 0.000 0.253 138 G HA3 0.426 4.387 3.960 0.001 0.000 0.253 138 G C -0.003 174.894 174.900 -0.004 0.000 1.017 138 G CA -0.353 44.747 45.100 0.000 0.000 1.832 138 G HN 0.313 nan 8.290 nan 0.000 0.649 139 L N -2.239 118.985 121.223 0.002 0.000 3.016 139 L HA 0.450 4.790 4.340 0.001 0.000 0.267 139 L C 1.953 178.841 176.870 0.030 0.000 1.182 139 L CA 0.299 55.148 54.840 0.016 0.000 0.997 139 L CB 0.329 42.389 42.059 0.002 0.000 1.354 139 L HN 0.079 nan 8.230 nan 0.000 0.569 140 G N 1.432 110.246 108.800 0.023 0.000 2.408 140 G HA2 -0.102 3.859 3.960 0.001 0.000 0.217 140 G HA3 -0.102 3.859 3.960 0.001 0.000 0.217 140 G C 1.412 176.329 174.900 0.027 0.000 1.150 140 G CA 1.194 46.309 45.100 0.026 0.000 0.776 140 G HN 0.415 nan 8.290 nan 0.000 0.542 141 I N 0.582 121.165 120.570 0.021 0.000 2.069 141 I HA -0.208 3.963 4.170 0.001 0.000 0.237 141 I C 2.520 178.648 176.117 0.019 0.000 1.053 141 I CA 1.914 63.224 61.300 0.017 0.000 1.311 141 I CB -0.647 37.350 38.000 -0.004 0.000 1.030 141 I HN 0.129 nan 8.210 nan 0.000 0.398 142 E N 1.071 121.288 120.200 0.028 0.000 2.219 142 E HA -0.208 4.143 4.350 0.001 0.000 0.198 142 E C 2.062 178.692 176.600 0.050 0.000 0.998 142 E CA 1.286 57.711 56.400 0.041 0.000 0.818 142 E CB -0.194 29.565 29.700 0.098 0.000 0.741 142 E HN 0.492 nan 8.360 nan 0.000 0.477 143 I N -0.340 120.263 120.570 0.055 0.000 2.202 143 I HA -0.234 3.937 4.170 0.001 0.000 0.242 143 I C 2.222 178.362 176.117 0.039 0.000 1.091 143 I CA 0.671 62.005 61.300 0.057 0.000 1.368 143 I CB -0.171 37.858 38.000 0.049 0.000 1.058 143 I HN 0.189 nan 8.210 nan 0.000 0.410 144 I N 1.027 121.615 120.570 0.029 0.000 2.315 144 I HA -0.155 4.015 4.170 0.001 0.000 0.248 144 I C 2.353 178.482 176.117 0.020 0.000 1.117 144 I CA 1.516 62.831 61.300 0.024 0.000 1.404 144 I CB -0.577 37.436 38.000 0.023 0.000 1.071 144 I HN 0.138 nan 8.210 nan 0.000 0.419 145 G N -1.399 107.407 108.800 0.010 0.000 2.471 145 G HA2 -0.185 3.776 3.960 0.001 0.000 0.219 145 G HA3 -0.185 3.776 3.960 0.001 0.000 0.219 145 G C 1.553 176.446 174.900 -0.011 0.000 1.125 145 G CA 1.224 46.318 45.100 -0.009 0.000 0.775 145 G HN 0.381 nan 8.290 nan 0.000 0.548 146 T N 1.477 116.036 114.554 0.009 0.000 2.896 146 T HA -0.028 4.323 4.350 0.001 0.000 0.263 146 T C 2.304 177.023 174.700 0.032 0.000 1.050 146 T CA 1.008 63.122 62.100 0.023 0.000 1.140 146 T CB -0.144 68.757 68.868 0.055 0.000 0.877 146 T HN 0.316 nan 8.240 nan 0.000 0.457 147 L N 0.945 122.187 121.223 0.032 0.000 2.465 147 L HA 0.136 4.476 4.340 0.001 0.000 0.224 147 L C 2.575 179.463 176.870 0.031 0.000 1.145 147 L CA 0.854 55.713 54.840 0.032 0.000 0.834 147 L CB -0.934 41.145 42.059 0.033 0.000 0.944 147 L HN 0.144 nan 8.230 nan 0.000 0.451 148 Q N 1.882 121.699 119.800 0.029 0.000 1.917 148 Q HA -0.191 4.150 4.340 0.001 0.000 0.205 148 Q C 2.293 178.314 176.000 0.035 0.000 0.988 148 Q CA 2.499 58.321 55.803 0.033 0.000 0.851 148 Q CB -0.238 28.517 28.738 0.028 0.000 0.916 148 Q HN 0.709 nan 8.270 nan 0.000 0.424 149 L N -0.120 121.127 121.223 0.040 0.000 1.989 149 L HA -0.158 4.183 4.340 0.001 0.000 0.211 149 L C 2.587 179.478 176.870 0.035 0.000 1.071 149 L CA 1.185 56.059 54.840 0.057 0.000 0.749 149 L CB -1.288 40.824 42.059 0.089 0.000 0.890 149 L HN 0.044 nan 8.230 nan 0.000 0.431 150 V N 0.611 120.542 119.914 0.028 0.000 2.278 150 V HA -0.312 3.809 4.120 0.001 0.000 0.251 150 V C 2.614 178.682 176.094 -0.043 0.000 1.062 150 V CA 2.195 64.496 62.300 0.003 0.000 1.038 150 V CB -0.488 31.343 31.823 0.013 0.000 0.646 150 V HN 0.390 nan 8.190 nan 0.000 0.447 151 L N -1.313 119.893 121.223 -0.028 0.000 2.240 151 L HA -0.138 4.203 4.340 0.001 0.000 0.211 151 L C 2.490 179.330 176.870 -0.050 0.000 1.106 151 L CA 1.024 55.832 54.840 -0.055 0.000 0.793 151 L CB -0.272 41.807 42.059 0.033 0.000 0.927 151 L HN 0.455 nan 8.230 nan 0.000 0.446 152 C N -0.964 118.332 119.300 -0.008 0.000 2.436 152 C HA -0.144 4.317 4.460 0.001 0.000 0.277 152 C C 2.667 177.645 174.990 -0.020 0.000 1.241 152 C CA 0.864 59.885 59.018 0.006 0.000 1.721 152 C CB -0.684 27.073 27.740 0.028 0.000 2.043 152 C HN 0.418 nan 8.230 nan 0.000 0.472 153 V N 0.377 120.273 119.914 -0.031 0.000 2.548 153 V HA -0.146 3.974 4.120 0.001 0.000 0.249 153 V C 2.205 178.239 176.094 -0.099 0.000 1.055 153 V CA 1.416 63.690 62.300 -0.043 0.000 1.065 153 V CB -0.853 30.956 31.823 -0.024 0.000 0.681 153 V HN 0.496 nan 8.190 nan 0.000 0.462 154 L N 0.521 121.634 121.223 -0.183 0.000 2.005 154 L HA -0.091 4.249 4.340 0.001 0.000 0.207 154 L C 2.792 179.445 176.870 -0.361 0.000 1.072 154 L CA 1.815 56.441 54.840 -0.356 0.000 0.744 154 L CB -0.681 41.012 42.059 -0.610 0.000 0.895 154 L HN 0.320 nan 8.230 nan 0.000 0.433 155 A N -1.003 121.661 122.820 -0.260 0.000 1.902 155 A HA -0.216 4.105 4.320 0.001 0.000 0.217 155 A C 2.317 179.925 177.584 0.041 0.000 1.181 155 A CA 2.343 54.397 52.037 0.029 0.000 0.623 155 A CB -1.032 18.047 19.000 0.131 0.000 0.818 155 A HN 0.420 nan 8.150 nan 0.000 0.443 156 T N -0.315 114.238 114.554 -0.002 0.000 2.833 156 T HA -0.103 4.248 4.350 0.001 0.000 0.269 156 T C 1.867 176.569 174.700 0.002 0.000 1.054 156 T CA 1.931 64.034 62.100 0.006 0.000 1.135 156 T CB -0.368 68.498 68.868 -0.004 0.000 0.869 156 T HN 0.567 nan 8.240 nan 0.000 0.466 157 T N 1.110 115.653 114.554 -0.018 0.000 2.937 157 T HA -0.017 4.333 4.350 0.001 0.000 0.260 157 T C 1.626 176.334 174.700 0.013 0.000 1.051 157 T CA 0.585 62.676 62.100 -0.014 0.000 1.141 157 T CB -0.148 68.697 68.868 -0.040 0.000 0.879 157 T HN 0.285 nan 8.240 nan 0.000 0.459 158 D N 1.929 122.353 120.400 0.039 0.000 2.036 158 D HA -0.037 4.603 4.640 0.001 0.000 0.236 158 D C 1.004 177.353 176.300 0.081 0.000 0.976 158 D CA 0.501 54.560 54.000 0.098 0.000 0.918 158 D CB -0.189 40.759 40.800 0.247 0.000 1.094 158 D HN 0.363 nan 8.370 nan 0.000 0.459 159 R N 0.911 121.472 120.500 0.102 0.000 2.485 159 R HA -0.005 4.336 4.340 0.001 0.000 0.304 159 R C 1.000 177.325 176.300 0.043 0.000 0.934 159 R CA 0.476 56.615 56.100 0.065 0.000 1.102 159 R CB 0.465 30.806 30.300 0.069 0.000 0.906 159 R HN 0.258 nan 8.270 nan 0.000 0.407 160 R N 3.256 123.774 120.500 0.030 0.000 4.142 160 R HA 0.084 4.425 4.340 0.001 0.000 0.135 160 R C 1.435 177.744 176.300 0.015 0.000 0.823 160 R CA -0.358 55.754 56.100 0.021 0.000 0.963 160 R CB -0.544 29.767 30.300 0.018 0.000 1.474 160 R HN 0.453 nan 8.270 nan 0.000 0.460 161 R N 1.060 121.568 120.500 0.013 0.000 2.185 161 R HA 0.036 4.377 4.340 0.001 0.000 0.247 161 R C 0.462 176.767 176.300 0.009 0.000 1.159 161 R CA 1.445 57.551 56.100 0.010 0.000 0.988 161 R CB -0.231 30.074 30.300 0.008 0.000 0.871 161 R HN 0.209 nan 8.270 nan 0.000 0.458 162 R N -0.480 120.027 120.500 0.010 0.000 2.639 162 R HA 0.119 4.460 4.340 0.001 0.000 0.273 162 R C -0.983 175.324 176.300 0.012 0.000 1.732 162 R CA -0.143 55.962 56.100 0.009 0.000 1.586 162 R CB 0.672 30.976 30.300 0.006 0.000 1.263 162 R HN 0.023 nan 8.270 nan 0.000 0.615 163 D N 0.314 120.722 120.400 0.013 0.000 2.797 163 D HA 0.168 4.809 4.640 0.001 0.000 0.151 163 D C 0.506 176.813 176.300 0.012 0.000 1.472 163 D CA 0.537 54.546 54.000 0.016 0.000 1.553 163 D CB 0.294 41.106 40.800 0.020 0.000 1.590 163 D HN 0.194 nan 8.370 nan 0.000 0.217 164 L N -2.858 118.371 121.223 0.010 0.000 3.431 164 L HA 0.833 5.174 4.340 0.001 0.000 0.211 164 L C 1.421 178.294 176.870 0.005 0.000 1.345 164 L CA 0.213 55.058 54.840 0.007 0.000 2.093 164 L CB 0.134 42.197 42.059 0.007 0.000 2.118 164 L HN 0.210 nan 8.230 nan 0.000 0.867 165 G N -1.900 106.902 108.800 0.004 0.000 4.616 165 G HA2 0.466 4.427 3.960 0.001 0.000 0.214 165 G HA3 0.466 4.427 3.960 0.001 0.000 0.214 165 G C 0.317 175.218 174.900 0.001 0.000 0.653 165 G CA 0.442 45.544 45.100 0.003 0.000 0.816 165 G HN 1.185 nan 8.290 nan 0.000 0.601 166 G N -0.845 107.955 108.800 0.001 0.000 2.931 166 G HA2 0.462 4.422 3.960 0.001 0.000 0.675 166 G HA3 0.462 4.422 3.960 0.001 0.000 0.675 166 G C -0.253 174.644 174.900 -0.004 0.000 1.339 166 G CA 0.772 45.871 45.100 -0.002 0.000 0.866 166 G HN 1.504 nan 8.290 nan 0.000 0.616 167 S N 0.921 116.617 115.700 -0.007 0.000 4.585 167 S HA 0.980 5.450 4.470 0.001 0.000 0.155 167 S C 0.541 175.131 174.600 -0.015 0.000 0.954 167 S CA 1.651 59.845 58.200 -0.010 0.000 1.213 167 S CB 0.400 63.594 63.200 -0.009 0.000 1.901 167 S HN 2.852 nan 8.310 nan 0.000 0.805 168 A N 0.729 123.538 122.820 -0.019 0.000 2.586 168 A HA 0.603 4.924 4.320 0.001 0.000 0.298 168 A C -3.088 174.476 177.584 -0.034 0.000 1.013 168 A CA -0.676 51.344 52.037 -0.027 0.000 0.707 168 A CB -0.214 18.767 19.000 -0.032 0.000 1.276 168 A HN 0.331 nan 8.150 nan 0.000 0.414 169 P HA 0.117 nan 4.420 nan 0.000 0.301 169 P C 0.837 178.094 177.300 -0.072 0.000 1.560 169 P CA 0.315 63.384 63.100 -0.052 0.000 0.784 169 P CB -0.211 31.454 31.700 -0.059 0.000 1.715 170 L N -1.811 119.375 121.223 -0.062 0.000 2.357 170 L HA 0.290 4.631 4.340 0.001 0.000 0.211 170 L C 2.151 178.989 176.870 -0.052 0.000 1.075 170 L CA 1.236 56.033 54.840 -0.072 0.000 0.830 170 L CB -0.987 41.036 42.059 -0.060 0.000 0.996 170 L HN -0.020 nan 8.230 nan 0.000 0.467 171 A N 1.075 123.875 122.820 -0.033 0.000 1.894 171 A HA -0.312 4.009 4.320 0.001 0.000 0.220 171 A C 2.139 179.719 177.584 -0.006 0.000 1.237 171 A CA 2.999 55.028 52.037 -0.014 0.000 0.660 171 A CB -1.200 17.795 19.000 -0.008 0.000 0.835 171 A HN 0.533 nan 8.150 nan 0.000 0.461 172 I N -0.222 120.340 120.570 -0.013 0.000 2.353 172 I HA -0.081 4.090 4.170 0.001 0.000 0.248 172 I C 2.590 178.709 176.117 0.004 0.000 1.119 172 I CA 1.283 62.587 61.300 0.007 0.000 1.417 172 I CB -0.596 37.406 38.000 0.003 0.000 1.078 172 I HN 0.329 nan 8.210 nan 0.000 0.421 173 G N 0.533 109.292 108.800 -0.068 0.000 2.509 173 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 173 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 173 G C 1.657 176.537 174.900 -0.033 0.000 1.124 173 G CA 0.889 45.915 45.100 -0.123 0.000 0.776 173 G HN 0.488 nan 8.290 nan 0.000 0.547 174 L N -0.772 120.449 121.223 -0.004 0.000 2.425 174 L HA 0.315 4.656 4.340 0.001 0.000 0.215 174 L C 2.603 179.504 176.870 0.052 0.000 1.065 174 L CA 1.404 56.253 54.840 0.016 0.000 0.842 174 L CB -0.138 41.920 42.059 -0.001 0.000 1.033 174 L HN 0.135 nan 8.230 nan 0.000 0.474 175 S N 0.242 115.978 115.700 0.059 0.000 2.371 175 S HA -0.105 4.366 4.470 0.001 0.000 0.224 175 S C 1.788 176.459 174.600 0.118 0.000 1.029 175 S CA 1.446 59.689 58.200 0.072 0.000 0.978 175 S CB -0.596 62.640 63.200 0.060 0.000 0.833 175 S HN 0.320 nan 8.310 nan 0.000 0.466 176 V N 2.477 122.499 119.914 0.180 0.000 2.626 176 V HA 0.028 4.149 4.120 0.001 0.000 0.252 176 V C 3.083 179.415 176.094 0.396 0.000 1.067 176 V CA 1.333 63.815 62.300 0.303 0.000 1.081 176 V CB -1.627 30.515 31.823 0.531 0.000 0.686 176 V HN 0.642 nan 8.190 nan 0.000 0.468 177 A N -0.033 122.942 122.820 0.257 0.000 1.940 177 A HA -0.138 4.183 4.320 0.001 0.000 0.219 177 A C 2.248 179.916 177.584 0.140 0.000 1.176 177 A CA 1.799 53.930 52.037 0.157 0.000 0.631 177 A CB -0.414 18.628 19.000 0.069 0.000 0.814 177 A HN 0.509 nan 8.150 nan 0.000 0.446 178 L N -1.351 119.943 121.223 0.118 0.000 2.162 178 L HA 0.028 4.369 4.340 0.001 0.000 0.205 178 L C 2.796 179.716 176.870 0.084 0.000 1.086 178 L CA 0.702 55.593 54.840 0.085 0.000 0.778 178 L CB -0.614 41.480 42.059 0.059 0.000 0.928 178 L HN 0.478 nan 8.230 nan 0.000 0.446 179 G N -0.904 107.945 108.800 0.081 0.000 2.469 179 G HA2 -0.316 3.645 3.960 0.001 0.000 0.220 179 G HA3 -0.316 3.645 3.960 0.001 0.000 0.220 179 G C 1.158 176.047 174.900 -0.018 0.000 1.136 179 G CA 0.963 46.073 45.100 0.016 0.000 0.759 179 G HN 0.386 nan 8.290 nan 0.000 0.562 180 H N -0.059 118.991 119.070 -0.034 0.000 2.290 180 H HA -0.033 4.524 4.556 0.002 0.000 0.298 180 H C 2.493 177.801 175.328 -0.034 0.000 1.087 180 H CA 1.566 57.574 56.048 -0.067 0.000 1.291 180 H CB -0.244 29.455 29.762 -0.105 0.000 1.369 180 H HN 0.329 nan 8.280 nan 0.000 0.492 181 L N 0.182 121.480 121.223 0.126 0.000 2.265 181 L HA -0.106 4.235 4.340 0.001 0.000 0.215 181 L C 1.946 178.852 176.870 0.060 0.000 1.117 181 L CA 1.150 56.036 54.840 0.076 0.000 0.782 181 L CB -0.092 42.004 42.059 0.062 0.000 0.914 181 L HN 0.273 nan 8.230 nan 0.000 0.441 182 L N 0.118 121.369 121.223 0.048 0.000 2.168 182 L HA 0.248 4.588 4.340 0.001 0.000 0.203 182 L C 2.506 179.392 176.870 0.026 0.000 1.078 182 L CA 1.641 56.505 54.840 0.040 0.000 0.780 182 L CB -0.633 41.445 42.059 0.031 0.000 0.939 182 L HN 0.166 nan 8.230 nan 0.000 0.451 183 A N 0.484 123.299 122.820 -0.008 0.000 1.840 183 A HA -0.038 4.283 4.320 0.001 0.000 0.214 183 A C 2.003 179.567 177.584 -0.035 0.000 1.198 183 A CA 1.745 53.759 52.037 -0.039 0.000 0.608 183 A CB -1.044 17.901 19.000 -0.092 0.000 0.839 183 A HN 0.464 nan 8.150 nan 0.000 0.443 184 I N 0.946 121.509 120.570 -0.012 0.000 3.387 184 I HA -0.165 4.006 4.170 0.001 0.000 0.298 184 I C 1.060 177.204 176.117 0.045 0.000 1.311 184 I CA 0.247 61.551 61.300 0.007 0.000 1.318 184 I CB -0.727 37.293 38.000 0.034 0.000 1.023 184 I HN 0.199 nan 8.210 nan 0.000 0.540 185 D N 1.834 122.271 120.400 0.061 0.000 2.177 185 D HA -0.260 4.381 4.640 0.001 0.000 0.189 185 D C 1.501 177.957 176.300 0.260 0.000 1.002 185 D CA 2.517 56.616 54.000 0.165 0.000 0.845 185 D CB -0.052 40.895 40.800 0.246 0.000 0.960 185 D HN 0.726 nan 8.370 nan 0.000 0.447 186 Y N -5.228 115.090 120.300 0.030 0.000 2.786 186 Y HA 0.374 4.925 4.550 0.001 0.000 0.307 186 Y C -0.443 175.480 175.900 0.039 0.000 0.927 186 Y CA -0.436 57.682 58.100 0.031 0.000 1.089 186 Y CB 0.602 39.078 38.460 0.026 0.000 1.441 186 Y HN -0.264 nan 8.280 nan 0.000 0.584 187 T N 0.868 115.073 114.554 -0.582 0.000 2.993 187 T HA 0.554 4.905 4.350 0.001 0.000 0.312 187 T C 0.458 175.022 174.700 -0.226 0.000 1.115 187 T CA -0.278 61.558 62.100 -0.440 0.000 1.027 187 T CB 1.392 69.838 68.868 -0.704 0.000 1.116 187 T HN 1.020 nan 8.240 nan 0.000 0.464 188 G N 1.254 110.019 108.800 -0.059 0.000 2.131 188 G HA2 -0.224 3.737 3.960 0.001 0.000 0.201 188 G HA3 -0.224 3.737 3.960 0.001 0.000 0.201 188 G C 0.315 175.173 174.900 -0.069 0.000 1.000 188 G CA -0.400 44.718 45.100 0.032 0.000 0.680 188 G HN 1.043 nan 8.290 nan 0.000 0.514 189 C N 0.836 120.070 119.300 -0.111 0.000 2.616 189 C HA 0.535 4.996 4.460 0.001 0.000 0.402 189 C C 1.564 176.366 174.990 -0.313 0.000 1.436 189 C CA 0.630 59.555 59.018 -0.156 0.000 1.521 189 C CB -0.746 26.931 27.740 -0.105 0.000 2.413 189 C HN 2.175 nan 8.230 nan 0.000 0.617 190 G N 4.023 112.665 108.800 -0.262 0.000 2.905 190 G HA2 -0.119 3.841 3.960 0.001 0.000 0.210 190 G HA3 -0.119 3.841 3.960 0.001 0.000 0.210 190 G C 0.156 174.895 174.900 -0.268 0.000 0.991 190 G CA -0.332 44.574 45.100 -0.323 0.000 1.210 190 G HN 0.677 nan 8.290 nan 0.000 0.602 191 I N 0.026 120.464 120.570 -0.220 0.000 2.043 191 I HA -0.229 3.942 4.170 0.001 0.000 0.231 191 I C 1.830 177.893 176.117 -0.088 0.000 1.024 191 I CA 1.712 62.899 61.300 -0.189 0.000 1.309 191 I CB -0.311 37.459 38.000 -0.384 0.000 1.030 191 I HN 0.462 nan 8.210 nan 0.000 0.389 192 N N 0.273 118.913 118.700 -0.100 0.000 2.381 192 N HA 0.097 4.838 4.740 0.001 0.000 0.254 192 N C -1.776 173.679 175.510 -0.092 0.000 1.264 192 N CA -0.929 52.093 53.050 -0.047 0.000 0.942 192 N CB 0.053 38.535 38.487 -0.007 0.000 1.190 192 N HN -0.067 nan 8.380 nan 0.000 0.495 193 P HA -0.163 nan 4.420 nan 0.000 0.208 193 P C 0.741 177.949 177.300 -0.154 0.000 1.195 193 P CA 1.903 64.769 63.100 -0.389 0.000 0.927 193 P CB -0.237 30.740 31.700 -1.204 0.000 0.778 194 A N 0.359 123.110 122.820 -0.115 0.000 2.030 194 A HA -0.416 3.905 4.320 0.001 0.000 0.266 194 A C 2.345 179.960 177.584 0.052 0.000 2.529 194 A CA 3.441 55.508 52.037 0.050 0.000 0.955 194 A CB -1.996 17.057 19.000 0.087 0.000 0.765 194 A HN 0.163 nan 8.150 nan 0.000 0.502 195 R N -0.763 119.740 120.500 0.006 0.000 2.198 195 R HA -0.218 4.122 4.340 0.001 0.000 0.258 195 R C 2.421 178.660 176.300 -0.101 0.000 1.173 195 R CA 2.324 58.399 56.100 -0.040 0.000 0.991 195 R CB -0.367 29.894 30.300 -0.066 0.000 0.879 195 R HN 0.684 nan 8.270 nan 0.000 0.460 196 S N -0.752 114.874 115.700 -0.124 0.000 2.456 196 S HA -0.057 4.414 4.470 0.001 0.000 0.224 196 S C 1.549 176.061 174.600 -0.147 0.000 1.035 196 S CA 0.142 58.211 58.200 -0.218 0.000 0.940 196 S CB -0.305 62.676 63.200 -0.365 0.000 0.799 196 S HN 0.447 nan 8.310 nan 0.000 0.508 197 F N 2.939 122.835 119.950 -0.089 0.000 2.075 197 F HA 0.167 4.695 4.527 0.001 0.000 0.297 197 F C 2.159 177.943 175.800 -0.026 0.000 1.113 197 F CA 1.700 59.756 58.000 0.093 0.000 1.218 197 F CB -1.202 37.970 39.000 0.287 0.000 0.984 197 F HN 0.232 nan 8.300 nan 0.000 0.472 198 G N -0.719 107.852 108.800 -0.381 0.000 2.535 198 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 198 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 198 G C 1.656 176.375 174.900 -0.302 0.000 1.122 198 G CA 1.106 45.909 45.100 -0.495 0.000 0.769 198 G HN 0.577 nan 8.290 nan 0.000 0.549 199 S N 0.346 115.907 115.700 -0.231 0.000 2.406 199 S HA 0.324 4.795 4.470 0.001 0.000 0.224 199 S C 2.358 176.847 174.600 -0.185 0.000 1.030 199 S CA 1.040 59.132 58.200 -0.180 0.000 0.958 199 S CB -0.148 62.946 63.200 -0.177 0.000 0.811 199 S HN 0.434 nan 8.310 nan 0.000 0.489 200 A N 0.619 123.272 122.820 -0.277 0.000 2.251 200 A HA 0.487 4.808 4.320 0.001 0.000 0.209 200 A C 2.005 179.303 177.584 -0.478 0.000 1.187 200 A CA 0.325 52.136 52.037 -0.376 0.000 0.823 200 A CB -0.439 18.189 19.000 -0.620 0.000 0.846 200 A HN 0.393 nan 8.150 nan 0.000 0.486 201 V N -0.220 119.499 119.914 -0.325 0.000 2.379 201 V HA 0.075 4.196 4.120 0.001 0.000 0.243 201 V C 0.679 176.800 176.094 0.046 0.000 1.035 201 V CA 1.136 63.281 62.300 -0.259 0.000 1.035 201 V CB -0.120 31.463 31.823 -0.401 0.000 0.673 201 V HN 0.475 nan 8.190 nan 0.000 0.457 202 I N 0.360 120.945 120.570 0.025 0.000 2.392 202 I HA 0.288 4.458 4.170 0.001 0.000 0.295 202 I C 0.405 176.559 176.117 0.062 0.000 0.985 202 I CA -0.070 61.264 61.300 0.057 0.000 1.221 202 I CB 1.335 39.318 38.000 -0.029 0.000 1.366 202 I HN 0.258 nan 8.210 nan 0.000 0.467 203 T N 4.354 118.894 114.554 -0.022 0.000 2.835 203 T HA -0.199 4.152 4.350 0.001 0.000 0.469 203 T C -0.005 174.648 174.700 -0.078 0.000 0.780 203 T CA 0.983 63.019 62.100 -0.106 0.000 2.422 203 T CB -1.994 66.838 68.868 -0.060 0.000 1.640 203 T HN 0.850 nan 8.240 nan 0.000 0.525 204 H N 0.255 119.291 119.070 -0.055 0.000 3.787 204 H HA 0.678 5.235 4.556 0.001 0.000 0.292 204 H C 0.843 176.156 175.328 -0.025 0.000 1.590 204 H CA -0.641 55.362 56.048 -0.075 0.000 1.496 204 H CB 0.671 30.347 29.762 -0.144 0.000 0.861 204 H HN 0.242 nan 8.280 nan 0.000 0.793 205 N N -1.668 117.175 118.700 0.239 0.000 1.861 205 N HA 0.024 4.765 4.740 0.001 0.000 0.237 205 N C -1.130 174.568 175.510 0.313 0.000 1.457 205 N CA -0.189 52.974 53.050 0.188 0.000 0.707 205 N CB 0.769 39.309 38.487 0.088 0.000 1.074 205 N HN 0.594 nan 8.380 nan 0.000 0.595 206 F N 1.908 121.950 119.950 0.154 0.000 2.005 206 F HA -0.290 4.238 4.527 0.001 0.000 0.306 206 F C 0.188 175.969 175.800 -0.031 0.000 1.080 206 F CA 1.057 59.075 58.000 0.031 0.000 1.039 206 F CB -0.272 38.773 39.000 0.075 0.000 1.583 206 F HN 0.179 nan 8.300 nan 0.000 0.741 207 S N 1.249 117.068 115.700 0.199 0.000 4.457 207 S HA -0.012 4.459 4.470 0.001 0.000 0.059 207 S C 0.380 174.537 174.600 -0.739 0.000 0.860 207 S CA -0.226 57.896 58.200 -0.131 0.000 0.870 207 S CB -1.245 61.946 63.200 -0.016 0.000 0.644 207 S HN 0.781 nan 8.310 nan 0.000 0.777 208 N N 1.686 120.125 118.700 -0.434 0.000 2.309 208 N HA -0.174 4.567 4.740 0.001 0.000 0.182 208 N C 0.709 175.950 175.510 -0.449 0.000 1.018 208 N CA 1.166 53.943 53.050 -0.456 0.000 0.876 208 N CB -0.869 37.212 38.487 -0.677 0.000 0.972 208 N HN 0.669 nan 8.380 nan 0.000 0.434 209 H N -1.579 117.486 119.070 -0.008 0.000 4.444 209 H HA -0.192 4.365 4.556 0.002 0.000 0.136 209 H C -0.217 175.180 175.328 0.114 0.000 0.754 209 H CA 1.415 57.481 56.048 0.030 0.000 1.246 209 H CB -2.010 27.693 29.762 -0.099 0.000 0.823 209 H HN 0.621 nan 8.280 nan 0.000 0.476 210 W N -0.110 121.254 121.300 0.106 0.000 4.733 210 W HA -0.323 4.338 4.660 0.001 0.000 0.328 210 W C 2.056 178.547 176.519 -0.046 0.000 1.178 210 W CA 1.038 58.507 57.345 0.207 0.000 0.813 210 W CB -2.228 27.444 29.460 0.353 0.000 2.233 210 W HN 0.531 nan 8.180 nan 0.000 1.563 211 I N -2.747 117.638 120.570 -0.309 0.000 2.236 211 I HA -0.354 3.817 4.170 0.001 0.000 0.249 211 I C 2.077 178.069 176.117 -0.208 0.000 1.102 211 I CA 1.985 63.096 61.300 -0.316 0.000 1.365 211 I CB -1.289 36.409 38.000 -0.504 0.000 1.051 211 I HN -0.001 nan 8.210 nan 0.000 0.420 212 F N -0.728 119.371 119.950 0.249 0.000 2.451 212 F HA -0.083 4.445 4.527 0.001 0.000 0.299 212 F C 2.199 178.191 175.800 0.320 0.000 1.101 212 F CA 0.418 58.541 58.000 0.204 0.000 1.436 212 F CB -0.791 38.276 39.000 0.111 0.000 1.074 212 F HN 0.158 nan 8.300 nan 0.000 0.553 213 W N 1.192 122.696 121.300 0.341 0.000 2.704 213 W HA 0.123 4.783 4.660 0.001 0.000 0.266 213 W C 2.010 178.637 176.519 0.180 0.000 1.266 213 W CA 0.819 58.334 57.345 0.283 0.000 1.377 213 W CB -0.277 29.375 29.460 0.321 0.000 1.082 213 W HN -0.111 nan 8.180 nan 0.000 0.608 214 V N -0.399 119.726 119.914 0.352 0.000 3.041 214 V HA 0.088 4.209 4.120 0.001 0.000 0.260 214 V C 2.134 178.375 176.094 0.246 0.000 1.105 214 V CA 1.515 63.943 62.300 0.214 0.000 1.125 214 V CB -1.568 30.331 31.823 0.127 0.000 0.730 214 V HN 0.062 nan 8.190 nan 0.000 0.479 215 G N 1.342 110.288 108.800 0.242 0.000 2.733 215 G HA2 -0.070 3.891 3.960 0.001 0.000 0.213 215 G HA3 -0.070 3.891 3.960 0.001 0.000 0.213 215 G C -0.166 174.865 174.900 0.218 0.000 1.351 215 G CA 1.082 46.297 45.100 0.192 0.000 0.853 215 G HN 0.496 nan 8.290 nan 0.000 0.590 216 P HA -0.236 nan 4.420 nan 0.000 0.221 216 P C 1.552 179.009 177.300 0.263 0.000 1.153 216 P CA 1.150 64.387 63.100 0.229 0.000 0.858 216 P CB -0.153 31.704 31.700 0.261 0.000 0.783 217 F N -0.375 119.667 119.950 0.152 0.000 2.134 217 F HA -0.132 4.396 4.527 0.002 0.000 0.299 217 F C 2.132 177.972 175.800 0.066 0.000 1.097 217 F CA 1.289 59.348 58.000 0.098 0.000 1.264 217 F CB -0.755 38.275 39.000 0.050 0.000 1.001 217 F HN -0.184 nan 8.300 nan 0.000 0.479 218 I N -0.550 120.032 120.570 0.019 0.000 2.333 218 I HA -0.095 4.076 4.170 0.001 0.000 0.246 218 I C 2.696 178.781 176.117 -0.053 0.000 1.106 218 I CA 1.045 62.288 61.300 -0.095 0.000 1.411 218 I CB -1.263 36.736 38.000 -0.001 0.000 1.082 218 I HN 0.228 nan 8.210 nan 0.000 0.420 219 G N 0.827 109.641 108.800 0.023 0.000 2.484 219 G HA2 -0.214 3.747 3.960 0.001 0.000 0.215 219 G HA3 -0.214 3.747 3.960 0.001 0.000 0.215 219 G C 1.728 176.637 174.900 0.015 0.000 1.219 219 G CA 0.855 45.971 45.100 0.028 0.000 0.791 219 G HN 0.468 nan 8.290 nan 0.000 0.550 220 G N 0.884 109.705 108.800 0.036 0.000 2.462 220 G HA2 0.051 4.012 3.960 0.001 0.000 0.220 220 G HA3 0.051 4.012 3.960 0.001 0.000 0.220 220 G C 1.952 176.843 174.900 -0.016 0.000 1.121 220 G CA 1.550 46.667 45.100 0.029 0.000 0.758 220 G HN 0.702 nan 8.290 nan 0.000 0.559 221 A N 0.347 123.115 122.820 -0.086 0.000 1.929 221 A HA 0.215 4.536 4.320 0.001 0.000 0.216 221 A C 2.389 179.931 177.584 -0.069 0.000 1.176 221 A CA 0.970 52.925 52.037 -0.137 0.000 0.628 221 A CB -0.269 18.545 19.000 -0.311 0.000 0.816 221 A HN 0.347 nan 8.150 nan 0.000 0.444 222 L N -0.783 120.409 121.223 -0.051 0.000 2.056 222 L HA -0.118 4.223 4.340 0.001 0.000 0.207 222 L C 2.919 179.796 176.870 0.011 0.000 1.078 222 L CA 1.031 55.857 54.840 -0.023 0.000 0.749 222 L CB -0.396 41.652 42.059 -0.019 0.000 0.901 222 L HN 0.393 nan 8.230 nan 0.000 0.433 223 A N -0.886 121.948 122.820 0.023 0.000 2.168 223 A HA -0.033 4.288 4.320 0.001 0.000 0.215 223 A C 2.210 179.843 177.584 0.082 0.000 1.152 223 A CA 0.927 52.998 52.037 0.056 0.000 0.716 223 A CB -0.384 18.640 19.000 0.039 0.000 0.794 223 A HN 0.217 nan 8.150 nan 0.000 0.465 224 V N -0.896 119.050 119.914 0.054 0.000 2.599 224 V HA -0.078 4.043 4.120 0.001 0.000 0.245 224 V C 2.305 178.461 176.094 0.103 0.000 1.046 224 V CA 1.427 63.770 62.300 0.072 0.000 1.065 224 V CB -0.285 31.560 31.823 0.036 0.000 0.703 224 V HN 0.611 nan 8.190 nan 0.000 0.464 225 L N -0.539 120.726 121.223 0.069 0.000 2.156 225 L HA -0.019 4.322 4.340 0.001 0.000 0.208 225 L C 2.114 179.043 176.870 0.099 0.000 1.095 225 L CA 1.563 56.444 54.840 0.068 0.000 0.770 225 L CB -0.075 41.996 42.059 0.021 0.000 0.914 225 L HN 0.209 nan 8.230 nan 0.000 0.439 226 I N -1.738 118.892 120.570 0.100 0.000 2.439 226 I HA -0.275 3.896 4.170 0.001 0.000 0.251 226 I C 1.762 177.993 176.117 0.189 0.000 1.139 226 I CA 0.985 62.352 61.300 0.112 0.000 1.438 226 I CB -0.131 37.920 38.000 0.085 0.000 1.085 226 I HN 0.223 nan 8.210 nan 0.000 0.427 227 Y N 0.638 120.987 120.300 0.082 0.000 2.519 227 Y HA -0.148 4.403 4.550 0.002 0.000 0.287 227 Y C 1.856 177.805 175.900 0.083 0.000 1.128 227 Y CA 1.111 59.257 58.100 0.077 0.000 1.282 227 Y CB -0.020 38.468 38.460 0.048 0.000 1.027 227 Y HN 0.146 nan 8.280 nan 0.000 0.551 228 D N -1.166 119.345 120.400 0.185 0.000 2.323 228 D HA -0.131 4.510 4.640 0.001 0.000 0.209 228 D C 0.990 177.353 176.300 0.105 0.000 0.973 228 D CA 0.416 54.492 54.000 0.127 0.000 0.874 228 D CB -0.208 40.667 40.800 0.126 0.000 0.930 228 D HN 0.251 nan 8.370 nan 0.000 0.521 229 F N 0.234 120.166 119.950 -0.031 0.000 2.716 229 F HA 0.249 4.776 4.527 0.000 0.000 0.301 229 F C 0.591 176.341 175.800 -0.084 0.000 1.210 229 F CA 0.288 58.261 58.000 -0.045 0.000 1.422 229 F CB -0.202 38.777 39.000 -0.034 0.000 1.073 229 F HN -0.062 nan 8.300 nan 0.000 0.525 230 I N -1.735 118.730 120.570 -0.175 0.000 4.987 230 I HA 0.028 4.199 4.170 0.001 0.000 0.240 230 I C 0.921 176.918 176.117 -0.200 0.000 0.946 230 I CA -0.087 61.065 61.300 -0.246 0.000 2.026 230 I CB -0.283 37.533 38.000 -0.306 0.000 1.509 230 I HN -0.140 nan 8.210 nan 0.000 0.472 231 L N -0.108 121.034 121.223 -0.136 0.000 2.714 231 L HA 0.769 5.110 4.340 0.001 0.000 0.184 231 L C 0.184 177.023 176.870 -0.050 0.000 1.317 231 L CA 0.174 54.962 54.840 -0.087 0.000 2.279 231 L CB -0.500 41.525 42.059 -0.058 0.000 2.140 231 L HN 0.390 nan 8.230 nan 0.000 1.029 232 A N 0.000 122.811 122.820 -0.015 0.000 2.254 232 A HA 0.000 4.321 4.320 0.001 0.000 0.244 232 A CA 0.000 52.041 52.037 0.007 0.000 0.836 232 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486