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 1u25_1_B DATA FIRST_RESID 25 DATA SEQUENCE TEPVGSYARA ERPQDFEGFV WRLDNDGKEA LPRNFRTSAD ALRAPEKKFH DATA SEQUENCE LDAAYVPSRE GXDALHISGS SAFTPAQLKN VAAKLREKTA GPIYDVDLRQ DATA SEQUENCE ESHGYLDGIP VSWYGERDWA NLGKSQHEAL ADERHRLHAA LHKTVYIAPL DATA SEQUENCE GKHKLPEGGE VRRVQKVQTE QEVAEAAGXR YFRIAATDHV WPTPENIDRF DATA SEQUENCE LAFYRTLPQD AWLHFHCEAG VGRTTAFXVX TDXLKNPSVS LKDILYRQHE DATA SEQUENCE IGGFYYGEFP IKTKDKDSWK TKYYREKIVX IEQFYRYVQE NRADGYQTPW DATA SEQUENCE SVWLKSHPAK AL 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.750 174.700 0.084 0.000 1.109 25 T CA 0.000 62.120 62.100 0.033 0.000 1.349 25 T CB 0.000 68.880 68.868 0.019 0.000 0.612 26 E N 3.430 123.691 120.200 0.101 0.000 3.414 26 E HA -0.065 4.285 4.350 0.001 0.000 0.300 26 E C -2.349 174.366 176.600 0.192 0.000 0.862 26 E CA 0.199 56.690 56.400 0.152 0.000 0.998 26 E CB -0.444 29.381 29.700 0.209 0.000 0.990 26 E HN 0.338 nan 8.360 nan 0.000 0.516 27 P HA 0.035 nan 4.420 nan 0.000 0.272 27 P C -0.026 177.271 177.300 -0.006 0.000 1.223 27 P CA -0.366 62.768 63.100 0.055 0.000 0.784 27 P CB 0.524 32.230 31.700 0.011 0.000 0.923 28 V N 1.620 121.472 119.914 -0.103 0.000 2.644 28 V HA 0.197 4.318 4.120 0.001 0.000 0.305 28 V C 1.859 177.835 176.094 -0.197 0.000 1.053 28 V CA 1.996 64.104 62.300 -0.319 0.000 1.186 28 V CB -0.655 31.031 31.823 -0.228 0.000 0.895 28 V HN 1.120 nan 8.190 nan 0.000 0.490 29 G N 3.988 112.650 108.800 -0.229 0.000 2.259 29 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 29 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 29 G C 0.599 175.585 174.900 0.144 0.000 1.001 29 G CA 0.206 45.338 45.100 0.054 0.000 0.627 29 G HN 0.807 nan 8.290 nan 0.000 0.501 30 S N 0.371 116.118 115.700 0.079 0.000 2.754 30 S HA 0.402 4.873 4.470 0.001 0.000 0.247 30 S C 1.190 175.947 174.600 0.261 0.000 1.031 30 S CA -0.298 57.994 58.200 0.153 0.000 1.014 30 S CB 0.129 63.397 63.200 0.113 0.000 0.918 30 S HN 0.353 nan 8.310 nan 0.000 0.519 31 Y N 2.508 122.894 120.300 0.142 0.000 2.114 31 Y HA -0.200 4.351 4.550 0.001 0.000 0.282 31 Y C 2.688 178.728 175.900 0.234 0.000 1.165 31 Y CA 0.567 58.750 58.100 0.139 0.000 1.148 31 Y CB -1.192 37.306 38.460 0.064 0.000 0.972 31 Y HN 0.441 nan 8.280 nan 0.000 0.504 32 A N 0.239 123.368 122.820 0.516 0.000 2.032 32 A HA -0.232 4.089 4.320 0.001 0.000 0.221 32 A C 2.278 179.899 177.584 0.061 0.000 1.165 32 A CA 1.417 53.599 52.037 0.241 0.000 0.645 32 A CB -0.653 18.309 19.000 -0.063 0.000 0.807 32 A HN 0.423 nan 8.150 nan 0.000 0.453 33 R N -0.698 119.861 120.500 0.099 0.000 2.341 33 R HA -0.041 4.300 4.340 0.001 0.000 0.213 33 R C 1.781 178.119 176.300 0.063 0.000 1.082 33 R CA 0.814 56.946 56.100 0.053 0.000 1.017 33 R CB -0.314 30.027 30.300 0.068 0.000 0.860 33 R HN 0.532 nan 8.270 nan 0.000 0.473 34 A N 0.612 123.491 122.820 0.098 0.000 2.267 34 A HA 0.048 4.368 4.320 0.001 0.000 0.213 34 A C 0.407 178.052 177.584 0.102 0.000 1.192 34 A CA 0.014 52.103 52.037 0.086 0.000 0.851 34 A CB 0.283 19.328 19.000 0.075 0.000 0.881 34 A HN 0.055 nan 8.150 nan 0.000 0.494 35 E N 0.563 120.832 120.200 0.116 0.000 2.345 35 E HA 0.290 4.640 4.350 0.001 0.000 0.259 35 E C -0.529 176.170 176.600 0.165 0.000 1.117 35 E CA -0.168 56.343 56.400 0.186 0.000 0.913 35 E CB 0.506 30.311 29.700 0.174 0.000 1.057 35 E HN 0.354 nan 8.360 nan 0.000 0.432 36 R N 1.758 122.412 120.500 0.257 0.000 2.275 36 R HA 0.241 4.581 4.340 0.001 0.000 0.326 36 R C -1.966 174.484 176.300 0.251 0.000 0.973 36 R CA -1.739 54.464 56.100 0.172 0.000 0.854 36 R CB 0.896 31.246 30.300 0.084 0.000 1.156 36 R HN 0.163 nan 8.270 nan 0.000 0.487 37 P HA -0.291 nan 4.420 nan 0.000 0.217 37 P C 1.158 178.559 177.300 0.168 0.000 1.148 37 P CA 1.238 64.475 63.100 0.229 0.000 0.834 37 P CB 0.214 31.974 31.700 0.100 0.000 0.783 38 Q N -0.716 119.128 119.800 0.073 0.000 2.364 38 Q HA -0.170 4.170 4.340 0.001 0.000 0.209 38 Q C 0.454 176.413 176.000 -0.069 0.000 0.977 38 Q CA 1.450 57.261 55.803 0.012 0.000 0.885 38 Q CB -0.867 27.868 28.738 -0.005 0.000 0.941 38 Q HN 0.286 nan 8.270 nan 0.000 0.464 39 D N -0.293 119.997 120.400 -0.182 0.000 2.339 39 D HA 0.100 4.741 4.640 0.001 0.000 0.217 39 D C -0.199 175.646 176.300 -0.758 0.000 1.050 39 D CA 0.245 53.929 54.000 -0.527 0.000 0.856 39 D CB 0.084 40.417 40.800 -0.779 0.000 0.922 39 D HN 0.300 nan 8.370 nan 0.000 0.518 40 F N 0.900 120.856 119.950 0.010 0.000 2.810 40 F HA 0.209 4.737 4.527 0.001 0.000 0.353 40 F C 0.413 176.211 175.800 -0.004 0.000 1.227 40 F CA -0.772 57.225 58.000 -0.004 0.000 1.210 40 F CB 0.157 39.190 39.000 0.055 0.000 1.039 40 F HN -0.332 nan 8.300 nan 0.000 0.509 41 E N 1.221 121.493 120.200 0.120 0.000 2.413 41 E HA 0.230 4.581 4.350 0.001 0.000 0.263 41 E C 0.892 177.519 176.600 0.045 0.000 1.015 41 E CA -0.063 56.401 56.400 0.106 0.000 0.916 41 E CB 0.808 30.571 29.700 0.105 0.000 0.947 41 E HN 0.373 nan 8.360 nan 0.000 0.440 42 G N 1.376 110.129 108.800 -0.078 0.000 2.614 42 G HA2 0.166 4.126 3.960 0.001 0.000 0.239 42 G HA3 0.166 4.126 3.960 0.001 0.000 0.239 42 G C -0.033 174.471 174.900 -0.660 0.000 1.240 42 G CA -0.241 44.463 45.100 -0.659 0.000 0.842 42 G HN 0.663 nan 8.290 nan 0.000 0.584 43 F N -1.016 118.297 119.950 -1.061 0.000 3.031 43 F HA 0.563 5.091 4.527 0.001 0.000 0.365 43 F C -0.500 174.861 175.800 -0.732 0.000 1.128 43 F CA -0.713 56.865 58.000 -0.703 0.000 1.068 43 F CB 0.041 38.873 39.000 -0.281 0.000 1.280 43 F HN 0.598 nan 8.300 nan 0.000 0.529 44 V N 0.167 119.240 119.914 -1.402 0.000 3.098 44 V HA 0.352 4.472 4.120 0.001 0.000 0.294 44 V C -1.874 173.935 176.094 -0.475 0.000 1.351 44 V CA -1.129 60.817 62.300 -0.590 0.000 0.999 44 V CB 1.823 33.546 31.823 -0.166 0.000 1.104 44 V HN 0.279 nan 8.190 nan 0.000 0.438 45 W N 5.574 126.877 121.300 0.005 0.000 2.585 45 W HA 0.470 5.131 4.660 0.001 0.000 0.337 45 W C 0.925 177.374 176.519 -0.117 0.000 1.226 45 W CA -0.270 57.124 57.345 0.081 0.000 1.463 45 W CB 0.447 29.983 29.460 0.126 0.000 1.458 45 W HN 0.396 nan 8.180 nan 0.000 0.458 46 R N 2.869 123.435 120.500 0.111 0.000 2.543 46 R HA 0.139 4.480 4.340 0.001 0.000 0.277 46 R C -0.425 175.855 176.300 -0.033 0.000 1.074 46 R CA -0.691 55.375 56.100 -0.057 0.000 1.076 46 R CB 0.779 31.000 30.300 -0.131 0.000 0.993 46 R HN 0.390 nan 8.270 nan 0.000 0.459 47 L N 4.282 125.448 121.223 -0.095 0.000 2.315 47 L HA 0.108 4.449 4.340 0.001 0.000 0.283 47 L C 0.576 177.392 176.870 -0.092 0.000 1.089 47 L CA 0.426 55.213 54.840 -0.088 0.000 0.833 47 L CB 0.920 42.927 42.059 -0.087 0.000 1.170 47 L HN 0.586 nan 8.230 nan 0.000 0.442 48 D N 2.821 123.162 120.400 -0.098 0.000 2.162 48 D HA -0.016 4.625 4.640 0.001 0.000 0.203 48 D C 0.303 176.553 176.300 -0.083 0.000 0.967 48 D CA 1.033 54.968 54.000 -0.107 0.000 0.840 48 D CB 0.228 40.932 40.800 -0.161 0.000 0.972 48 D HN 0.546 nan 8.370 nan 0.000 0.482 49 N N -0.244 118.416 118.700 -0.067 0.000 2.484 49 N HA -0.013 4.728 4.740 0.001 0.000 0.269 49 N C -0.770 174.730 175.510 -0.017 0.000 1.237 49 N CA -0.240 52.795 53.050 -0.024 0.000 0.838 49 N CB 2.186 40.678 38.487 0.007 0.000 1.593 49 N HN -0.248 nan 8.380 nan 0.000 0.485 50 D N 0.589 120.988 120.400 -0.002 0.000 2.305 50 D HA 0.180 4.820 4.640 0.001 0.000 0.206 50 D C 1.245 177.552 176.300 0.011 0.000 0.974 50 D CA 1.258 55.257 54.000 -0.001 0.000 0.871 50 D CB -0.090 40.711 40.800 0.001 0.000 0.947 50 D HN 0.879 nan 8.370 nan 0.000 0.516 51 G N 0.319 109.134 108.800 0.025 0.000 2.195 51 G HA2 -0.354 3.606 3.960 0.001 0.000 0.246 51 G HA3 -0.354 3.606 3.960 0.001 0.000 0.246 51 G C 1.278 176.191 174.900 0.022 0.000 0.984 51 G CA 0.494 45.613 45.100 0.032 0.000 0.633 51 G HN 0.235 nan 8.290 nan 0.000 0.525 52 K N 0.601 121.011 120.400 0.016 0.000 2.063 52 K HA -0.013 4.308 4.320 0.001 0.000 0.208 52 K C 1.198 177.804 176.600 0.010 0.000 1.048 52 K CA 1.266 57.560 56.287 0.011 0.000 0.928 52 K CB -0.246 32.260 32.500 0.010 0.000 0.713 52 K HN 0.567 nan 8.250 nan 0.000 0.442 53 E N -0.621 119.588 120.200 0.015 0.000 2.374 53 E HA 0.204 4.555 4.350 0.001 0.000 0.260 53 E C 0.831 177.430 176.600 -0.001 0.000 1.101 53 E CA 0.363 56.770 56.400 0.011 0.000 0.907 53 E CB 1.057 30.771 29.700 0.023 0.000 1.014 53 E HN 0.138 nan 8.360 nan 0.000 0.427 54 A N 2.451 125.259 122.820 -0.021 0.000 1.930 54 A HA 0.065 4.386 4.320 0.001 0.000 0.215 54 A C 0.302 177.843 177.584 -0.073 0.000 1.176 54 A CA 0.739 52.747 52.037 -0.048 0.000 0.632 54 A CB 0.100 19.061 19.000 -0.064 0.000 0.819 54 A HN 0.351 nan 8.150 nan 0.000 0.445 55 L N -0.467 120.711 121.223 -0.074 0.000 2.313 55 L HA 0.516 4.856 4.340 0.001 0.000 0.268 55 L C -2.265 174.618 176.870 0.022 0.000 1.010 55 L CA -2.360 52.415 54.840 -0.108 0.000 0.814 55 L CB 1.616 43.552 42.059 -0.204 0.000 1.304 55 L HN 0.053 nan 8.230 nan 0.000 0.441 56 P HA 0.301 nan 4.420 nan 0.000 0.281 56 P C -0.812 176.617 177.300 0.216 0.000 1.281 56 P CA -0.815 62.404 63.100 0.198 0.000 0.811 56 P CB 0.832 32.734 31.700 0.338 0.000 1.154 57 R N 0.946 121.558 120.500 0.187 0.000 2.694 57 R HA 0.087 4.428 4.340 0.001 0.000 0.268 57 R C 0.706 177.141 176.300 0.226 0.000 1.061 57 R CA 0.118 56.323 56.100 0.175 0.000 1.133 57 R CB -1.112 29.263 30.300 0.125 0.000 1.020 57 R HN 0.575 nan 8.270 nan 0.000 0.475 58 N N 0.462 119.284 118.700 0.203 0.000 2.740 58 N HA -0.262 4.479 4.740 0.001 0.000 0.248 58 N C -0.614 175.043 175.510 0.244 0.000 1.062 58 N CA 0.665 53.832 53.050 0.196 0.000 0.704 58 N CB -1.444 37.140 38.487 0.161 0.000 0.968 58 N HN 0.490 nan 8.380 nan 0.000 0.547 59 F N 2.049 122.100 119.950 0.169 0.000 2.467 59 F HA 0.279 4.807 4.527 0.001 0.000 0.362 59 F C 1.050 176.961 175.800 0.185 0.000 1.090 59 F CA -0.310 57.814 58.000 0.206 0.000 1.202 59 F CB 0.511 39.602 39.000 0.153 0.000 1.113 59 F HN 0.161 nan 8.300 nan 0.000 0.541 60 R N 3.078 123.309 120.500 -0.448 0.000 2.734 60 R HA 0.739 5.080 4.340 0.001 0.000 0.271 60 R C -1.678 174.474 176.300 -0.247 0.000 1.021 60 R CA -1.037 54.929 56.100 -0.223 0.000 0.893 60 R CB 1.742 32.033 30.300 -0.015 0.000 1.244 60 R HN 0.505 nan 8.270 nan 0.000 0.464 61 T N 0.081 114.622 114.554 -0.021 0.000 2.906 61 T HA 0.205 4.556 4.350 0.001 0.000 0.295 61 T C 0.671 175.472 174.700 0.168 0.000 1.075 61 T CA -0.516 61.682 62.100 0.163 0.000 1.005 61 T CB 1.767 70.796 68.868 0.268 0.000 1.136 61 T HN 0.689 nan 8.240 nan 0.000 0.498 62 S N 0.065 115.875 115.700 0.183 0.000 2.607 62 S HA 0.150 4.621 4.470 0.001 0.000 0.224 62 S C 1.600 176.281 174.600 0.135 0.000 0.969 62 S CA 0.220 58.483 58.200 0.106 0.000 0.927 62 S CB -0.208 63.002 63.200 0.017 0.000 0.772 62 S HN 0.737 nan 8.310 nan 0.000 0.533 63 A N 0.835 123.784 122.820 0.214 0.000 2.220 63 A HA 0.275 4.596 4.320 0.001 0.000 0.211 63 A C 0.300 177.973 177.584 0.148 0.000 1.176 63 A CA -0.226 51.935 52.037 0.206 0.000 0.834 63 A CB -0.034 19.142 19.000 0.293 0.000 0.868 63 A HN 0.400 nan 8.150 nan 0.000 0.488 64 D N 0.791 121.272 120.400 0.134 0.000 2.368 64 D HA 0.439 5.080 4.640 0.001 0.000 0.240 64 D C 0.487 176.836 176.300 0.081 0.000 1.169 64 D CA 0.656 54.719 54.000 0.105 0.000 0.906 64 D CB 0.842 41.701 40.800 0.097 0.000 1.187 64 D HN 0.322 nan 8.370 nan 0.000 0.435 65 A N 1.371 124.232 122.820 0.069 0.000 2.322 65 A HA 0.417 4.738 4.320 0.001 0.000 0.269 65 A C 0.151 177.764 177.584 0.049 0.000 1.094 65 A CA -0.554 51.516 52.037 0.054 0.000 0.807 65 A CB 0.184 19.212 19.000 0.047 0.000 1.047 65 A HN 0.531 nan 8.150 nan 0.000 0.487 66 L N 1.927 123.175 121.223 0.043 0.000 2.397 66 L HA 0.365 4.705 4.340 0.001 0.000 0.271 66 L C 0.718 177.610 176.870 0.037 0.000 1.148 66 L CA -0.158 54.708 54.840 0.043 0.000 0.825 66 L CB 0.301 42.389 42.059 0.049 0.000 1.117 66 L HN 0.840 nan 8.230 nan 0.000 0.456 67 R N 2.252 122.770 120.500 0.030 0.000 2.873 67 R HA 0.761 5.102 4.340 0.001 0.000 0.264 67 R C -0.568 175.754 176.300 0.037 0.000 1.026 67 R CA -1.021 55.094 56.100 0.025 0.000 1.002 67 R CB 1.029 31.335 30.300 0.010 0.000 1.174 67 R HN 0.594 nan 8.270 nan 0.000 0.488 68 A N 2.703 125.548 122.820 0.042 0.000 2.561 68 A HA 0.195 4.516 4.320 0.001 0.000 0.234 68 A C -1.715 175.916 177.584 0.079 0.000 1.055 68 A CA -0.783 51.292 52.037 0.063 0.000 0.756 68 A CB -0.607 18.422 19.000 0.048 0.000 0.986 68 A HN 0.550 nan 8.150 nan 0.000 0.505 69 P HA 0.126 nan 4.420 nan 0.000 0.272 69 P C -0.498 176.935 177.300 0.222 0.000 1.240 69 P CA -0.157 63.088 63.100 0.242 0.000 0.791 69 P CB 0.462 32.267 31.700 0.175 0.000 0.978 70 E N 0.707 121.153 120.200 0.410 0.000 2.338 70 E HA 0.027 4.377 4.350 0.001 0.000 0.272 70 E C 1.226 177.841 176.600 0.025 0.000 1.029 70 E CA -0.316 56.176 56.400 0.154 0.000 0.872 70 E CB 0.581 30.356 29.700 0.125 0.000 1.015 70 E HN 0.314 nan 8.360 nan 0.000 0.417 71 K N 3.156 123.540 120.400 -0.026 0.000 2.059 71 K HA -0.286 4.035 4.320 0.001 0.000 0.212 71 K C 1.866 178.433 176.600 -0.056 0.000 1.050 71 K CA 2.038 58.306 56.287 -0.031 0.000 0.927 71 K CB -0.284 32.198 32.500 -0.029 0.000 0.714 71 K HN 0.457 nan 8.250 nan 0.000 0.447 72 K N 0.802 121.064 120.400 -0.230 0.000 2.242 72 K HA -0.196 4.124 4.320 0.001 0.000 0.206 72 K C 1.424 177.743 176.600 -0.469 0.000 1.045 72 K CA 1.814 57.878 56.287 -0.373 0.000 0.930 72 K CB -0.486 31.648 32.500 -0.610 0.000 0.726 72 K HN 0.187 nan 8.250 nan 0.000 0.462 73 F N 0.205 119.984 119.950 -0.286 0.000 2.797 73 F HA 0.133 4.660 4.527 0.001 0.000 0.302 73 F C -0.123 175.574 175.800 -0.172 0.000 1.130 73 F CA -0.475 57.260 58.000 -0.443 0.000 1.387 73 F CB -0.184 38.317 39.000 -0.832 0.000 1.107 73 F HN 0.063 nan 8.300 nan 0.000 0.577 74 H N 0.481 119.512 119.070 -0.066 0.000 2.692 74 H HA -0.151 4.405 4.556 0.001 0.000 0.316 74 H C -0.096 175.180 175.328 -0.087 0.000 1.176 74 H CA -0.197 55.824 56.048 -0.045 0.000 1.142 74 H CB -1.984 27.783 29.762 0.009 0.000 1.475 74 H HN 0.251 nan 8.280 nan 0.000 0.423 75 L N -0.754 120.439 121.223 -0.050 0.000 2.492 75 L HA 0.393 4.733 4.340 0.001 0.000 0.263 75 L C 0.955 177.853 176.870 0.047 0.000 1.062 75 L CA -0.955 53.819 54.840 -0.111 0.000 0.817 75 L CB 0.565 42.364 42.059 -0.433 0.000 1.441 75 L HN 0.097 nan 8.230 nan 0.000 0.493 76 D N -0.167 120.347 120.400 0.190 0.000 2.359 76 D HA 0.317 4.958 4.640 0.001 0.000 0.230 76 D C 0.318 176.748 176.300 0.215 0.000 1.118 76 D CA -0.359 53.742 54.000 0.169 0.000 0.844 76 D CB 1.874 42.753 40.800 0.132 0.000 1.059 76 D HN 0.544 nan 8.370 nan 0.000 0.493 77 A N 3.262 126.159 122.820 0.130 0.000 2.235 77 A HA 0.296 4.617 4.320 0.001 0.000 0.208 77 A C 1.509 179.155 177.584 0.102 0.000 1.172 77 A CA 0.855 52.964 52.037 0.120 0.000 0.786 77 A CB -0.045 18.997 19.000 0.071 0.000 0.804 77 A HN 0.565 nan 8.150 nan 0.000 0.479 78 A N -1.880 121.002 122.820 0.103 0.000 2.390 78 A HA 0.380 4.701 4.320 0.001 0.000 0.232 78 A C 0.335 177.966 177.584 0.079 0.000 1.233 78 A CA -0.335 51.744 52.037 0.070 0.000 0.907 78 A CB -0.247 18.784 19.000 0.051 0.000 0.967 78 A HN 0.423 nan 8.150 nan 0.000 0.512 79 Y N 0.651 120.929 120.300 -0.037 0.000 2.402 79 Y HA 0.397 4.948 4.550 0.001 0.000 0.333 79 Y C -0.290 175.548 175.900 -0.103 0.000 1.076 79 Y CA -0.323 57.699 58.100 -0.130 0.000 1.299 79 Y CB 0.881 39.136 38.460 -0.342 0.000 1.197 79 Y HN -0.093 nan 8.280 nan 0.000 0.517 80 V N 9.845 129.292 119.914 -0.778 0.000 2.257 80 V HA 0.269 4.389 4.120 0.001 0.000 0.269 80 V C -2.051 173.555 176.094 -0.812 0.000 1.040 80 V CA -1.918 60.038 62.300 -0.574 0.000 0.813 80 V CB 0.398 32.047 31.823 -0.291 0.000 1.065 80 V HN 0.749 nan 8.190 nan 0.000 0.457 81 P HA 0.049 nan 4.420 nan 0.000 0.267 81 P C 0.170 177.362 177.300 -0.180 0.000 1.201 81 P CA 0.361 63.255 63.100 -0.343 0.000 0.775 81 P CB 0.492 32.196 31.700 0.006 0.000 0.854 82 S N 1.523 117.175 115.700 -0.081 0.000 2.576 82 S HA 0.149 4.620 4.470 0.001 0.000 0.276 82 S C 0.769 175.369 174.600 -0.001 0.000 1.339 82 S CA -0.387 57.791 58.200 -0.036 0.000 1.039 82 S CB 0.064 63.266 63.200 0.005 0.000 0.902 82 S HN 0.297 nan 8.310 nan 0.000 0.516 83 R N 1.465 121.966 120.500 0.001 0.000 2.507 83 R HA 0.188 4.529 4.340 0.001 0.000 0.298 83 R C -0.014 176.298 176.300 0.019 0.000 0.999 83 R CA -0.174 55.936 56.100 0.017 0.000 1.082 83 R CB 0.184 30.493 30.300 0.015 0.000 1.246 83 R HN 0.712 nan 8.270 nan 0.000 0.553 84 E N 1.256 121.468 120.200 0.020 0.000 2.558 84 E HA 0.082 4.432 4.350 0.001 0.000 0.255 84 E C 0.365 176.976 176.600 0.019 0.000 0.968 84 E CA 0.839 57.251 56.400 0.020 0.000 0.939 84 E CB 0.353 30.068 29.700 0.025 0.000 0.921 84 E HN 0.413 nan 8.360 nan 0.000 0.477 88 A N 1.268 123.940 122.820 -0.247 0.000 2.081 88 A HA 0.204 4.525 4.320 0.001 0.000 0.214 88 A C 2.166 179.258 177.584 -0.819 0.000 1.158 88 A CA 0.126 51.882 52.037 -0.468 0.000 0.724 88 A CB -0.164 18.741 19.000 -0.159 0.000 0.826 88 A HN 0.131 nan 8.150 nan 0.000 0.463 89 L N -1.134 119.801 121.223 -0.481 0.000 1.963 89 L HA -0.245 4.095 4.340 0.001 0.000 0.220 89 L C 0.297 176.901 176.870 -0.443 0.000 1.076 89 L CA 1.863 56.502 54.840 -0.335 0.000 0.772 89 L CB -0.499 41.455 42.059 -0.176 0.000 0.892 89 L HN 0.685 nan 8.230 nan 0.000 0.435 90 H N -0.485 118.352 119.070 -0.389 0.000 2.904 90 H HA -0.097 4.460 4.556 0.001 0.000 0.333 90 H C -0.330 174.057 175.328 -1.568 0.000 1.271 90 H CA 1.049 56.454 56.048 -1.072 0.000 1.183 90 H CB -2.455 26.976 29.762 -0.552 0.000 1.519 90 H HN 0.506 nan 8.280 nan 0.000 0.441 91 I N -2.292 117.711 120.570 -0.944 0.000 3.145 91 I HA 0.863 5.034 4.170 0.001 0.000 0.313 91 I C -0.076 176.076 176.117 0.059 0.000 1.122 91 I CA -0.730 60.284 61.300 -0.476 0.000 0.987 91 I CB 2.956 40.958 38.000 0.004 0.000 1.236 91 I HN 0.249 nan 8.210 nan 0.000 0.453 92 S N 0.686 116.595 115.700 0.349 0.000 2.595 92 S HA 0.895 5.366 4.470 0.001 0.000 0.270 92 S C -0.726 174.117 174.600 0.405 0.000 1.145 92 S CA -0.332 58.134 58.200 0.443 0.000 0.825 92 S CB 1.238 64.819 63.200 0.635 0.000 1.107 92 S HN 1.422 nan 8.310 nan 0.000 0.461 93 G N -0.205 108.739 108.800 0.240 0.000 2.704 93 G HA2 0.830 4.791 3.960 0.001 0.000 0.293 93 G HA3 0.830 4.791 3.960 0.001 0.000 0.293 93 G C -0.829 174.190 174.900 0.197 0.000 1.421 93 G CA -0.115 45.031 45.100 0.077 0.000 0.870 93 G HN 1.840 nan 8.290 nan 0.000 0.492 94 S N -1.214 114.616 115.700 0.217 0.000 2.724 94 S HA 0.825 5.296 4.470 0.001 0.000 0.278 94 S C 0.018 174.811 174.600 0.321 0.000 1.190 94 S CA 0.191 58.622 58.200 0.385 0.000 0.860 94 S CB 0.967 64.579 63.200 0.688 0.000 1.206 94 S HN 1.885 nan 8.310 nan 0.000 0.507 95 S N 0.889 116.771 115.700 0.303 0.000 2.694 95 S HA 0.840 5.311 4.470 0.001 0.000 0.278 95 S C 0.694 175.383 174.600 0.149 0.000 1.152 95 S CA -0.382 57.934 58.200 0.193 0.000 1.010 95 S CB 0.185 63.469 63.200 0.140 0.000 1.104 95 S HN 1.767 nan 8.310 nan 0.000 0.547 96 A N 0.237 123.028 122.820 -0.048 0.000 2.429 96 A HA 0.569 4.889 4.320 0.001 0.000 0.242 96 A C -0.170 177.233 177.584 -0.302 0.000 1.088 96 A CA -0.243 51.546 52.037 -0.413 0.000 0.784 96 A CB -0.789 18.015 19.000 -0.326 0.000 1.038 96 A HN 1.094 nan 8.150 nan 0.000 0.501 97 F N -1.961 118.011 119.950 0.037 0.000 2.685 97 F HA 0.692 5.219 4.527 0.001 0.000 0.315 97 F C 0.231 176.120 175.800 0.148 0.000 1.126 97 F CA -0.561 57.482 58.000 0.072 0.000 0.950 97 F CB 0.780 39.818 39.000 0.063 0.000 1.360 97 F HN 0.665 nan 8.300 nan 0.000 0.469 98 T N -2.596 112.203 114.554 0.407 0.000 2.902 98 T HA 0.454 4.805 4.350 0.001 0.000 0.280 98 T C -2.281 172.635 174.700 0.360 0.000 0.992 98 T CA -1.962 60.353 62.100 0.359 0.000 1.015 98 T CB 1.596 70.572 68.868 0.180 0.000 1.044 98 T HN 0.416 nan 8.240 nan 0.000 0.520 99 P HA 0.026 nan 4.420 nan 0.000 0.220 99 P C 1.444 178.732 177.300 -0.019 0.000 1.148 99 P CA 1.109 64.217 63.100 0.013 0.000 0.803 99 P CB -0.223 31.414 31.700 -0.105 0.000 0.782 100 A N -0.313 122.513 122.820 0.010 0.000 1.929 100 A HA -0.196 4.125 4.320 0.001 0.000 0.216 100 A C 2.205 179.765 177.584 -0.040 0.000 1.176 100 A CA 1.274 53.297 52.037 -0.023 0.000 0.628 100 A CB -1.114 17.881 19.000 -0.007 0.000 0.816 100 A HN 0.172 nan 8.150 nan 0.000 0.444 101 Q N -0.564 119.239 119.800 0.004 0.000 2.123 101 Q HA 0.013 4.353 4.340 0.001 0.000 0.199 101 Q C 2.056 177.972 176.000 -0.141 0.000 0.966 101 Q CA 0.922 56.709 55.803 -0.026 0.000 0.845 101 Q CB -0.236 28.552 28.738 0.083 0.000 0.907 101 Q HN 0.586 nan 8.270 nan 0.000 0.439 102 L N 1.070 122.173 121.223 -0.201 0.000 2.046 102 L HA -0.197 4.144 4.340 0.001 0.000 0.208 102 L C 2.052 178.737 176.870 -0.309 0.000 1.077 102 L CA 1.544 56.101 54.840 -0.472 0.000 0.747 102 L CB -0.223 41.498 42.059 -0.563 0.000 0.896 102 L HN 0.253 nan 8.230 nan 0.000 0.432 103 K N -0.327 119.952 120.400 -0.202 0.000 2.097 103 K HA -0.150 4.171 4.320 0.001 0.000 0.205 103 K C 1.689 178.181 176.600 -0.180 0.000 1.050 103 K CA 1.026 57.211 56.287 -0.171 0.000 0.938 103 K CB -0.162 32.262 32.500 -0.126 0.000 0.718 103 K HN 0.392 nan 8.250 nan 0.000 0.442 104 N N 0.829 119.419 118.700 -0.183 0.000 2.309 104 N HA -0.101 4.639 4.740 0.001 0.000 0.182 104 N C 1.807 177.152 175.510 -0.275 0.000 1.018 104 N CA 0.574 53.503 53.050 -0.201 0.000 0.876 104 N CB -0.159 38.217 38.487 -0.185 0.000 0.972 104 N HN -0.066 nan 8.380 nan 0.000 0.434 105 V N 1.289 121.012 119.914 -0.318 0.000 2.358 105 V HA -0.145 3.975 4.120 0.001 0.000 0.246 105 V C 2.349 178.275 176.094 -0.280 0.000 1.047 105 V CA 1.628 63.706 62.300 -0.370 0.000 1.035 105 V CB -0.802 30.808 31.823 -0.355 0.000 0.658 105 V HN 0.259 nan 8.190 nan 0.000 0.452 106 A N 0.175 122.844 122.820 -0.251 0.000 1.865 106 A HA -0.200 4.120 4.320 0.001 0.000 0.217 106 A C 2.438 179.903 177.584 -0.199 0.000 1.191 106 A CA 2.322 54.232 52.037 -0.211 0.000 0.623 106 A CB -0.947 17.948 19.000 -0.176 0.000 0.826 106 A HN 0.588 nan 8.150 nan 0.000 0.444 107 A N -0.631 122.080 122.820 -0.181 0.000 1.940 107 A HA -0.192 4.129 4.320 0.001 0.000 0.219 107 A C 2.104 179.589 177.584 -0.165 0.000 1.176 107 A CA 2.302 54.245 52.037 -0.157 0.000 0.631 107 A CB -0.404 18.512 19.000 -0.139 0.000 0.814 107 A HN 0.528 nan 8.150 nan 0.000 0.446 108 K N -0.419 119.866 120.400 -0.191 0.000 2.103 108 K HA 0.098 4.419 4.320 0.001 0.000 0.204 108 K C 1.774 178.265 176.600 -0.181 0.000 1.052 108 K CA 0.952 57.140 56.287 -0.164 0.000 0.945 108 K CB -0.258 32.117 32.500 -0.208 0.000 0.722 108 K HN 0.477 nan 8.250 nan 0.000 0.443 109 L N 0.077 121.146 121.223 -0.258 0.000 2.109 109 L HA -0.053 4.288 4.340 0.001 0.000 0.207 109 L C 2.442 179.044 176.870 -0.446 0.000 1.086 109 L CA 0.555 55.100 54.840 -0.491 0.000 0.760 109 L CB -0.329 41.363 42.059 -0.612 0.000 0.910 109 L HN 0.113 nan 8.230 nan 0.000 0.437 110 R N 1.078 121.409 120.500 -0.283 0.000 2.159 110 R HA -0.154 4.186 4.340 0.001 0.000 0.237 110 R C 1.487 177.688 176.300 -0.166 0.000 1.131 110 R CA 1.216 57.196 56.100 -0.200 0.000 0.982 110 R CB -0.314 29.897 30.300 -0.148 0.000 0.868 110 R HN 0.486 nan 8.270 nan 0.000 0.453 111 E N -0.580 119.522 120.200 -0.163 0.000 2.476 111 E HA -0.008 4.343 4.350 0.001 0.000 0.191 111 E C 0.784 177.321 176.600 -0.105 0.000 1.064 111 E CA 0.247 56.581 56.400 -0.111 0.000 0.866 111 E CB 0.344 29.993 29.700 -0.085 0.000 0.952 111 E HN 0.223 nan 8.360 nan 0.000 0.492 112 K N -0.159 120.137 120.400 -0.173 0.000 2.440 112 K HA 0.084 4.404 4.320 0.001 0.000 0.207 112 K C 0.057 176.600 176.600 -0.095 0.000 1.112 112 K CA 0.352 56.561 56.287 -0.130 0.000 1.036 112 K CB 1.436 33.801 32.500 -0.225 0.000 0.935 112 K HN 0.017 nan 8.250 nan 0.000 0.564 113 T N -3.589 110.884 114.554 -0.135 0.000 2.840 113 T HA 0.520 4.871 4.350 0.001 0.000 0.317 113 T C -0.141 174.522 174.700 -0.061 0.000 1.401 113 T CA -0.807 61.251 62.100 -0.070 0.000 1.028 113 T CB 1.883 70.760 68.868 0.015 0.000 1.317 113 T HN -0.108 nan 8.240 nan 0.000 0.495 114 A N 0.218 123.020 122.820 -0.031 0.000 2.431 114 A HA 0.738 5.059 4.320 0.001 0.000 0.239 114 A C 1.152 178.732 177.584 -0.008 0.000 1.230 114 A CA 0.299 52.321 52.037 -0.025 0.000 0.928 114 A CB -0.375 18.616 19.000 -0.016 0.000 1.006 114 A HN 1.257 nan 8.150 nan 0.000 0.520 115 G N 0.879 109.688 108.800 0.015 0.000 2.562 115 G HA2 0.482 4.443 3.960 0.001 0.000 0.275 115 G HA3 0.482 4.443 3.960 0.001 0.000 0.275 115 G C -2.553 172.378 174.900 0.051 0.000 1.196 115 G CA -1.378 43.750 45.100 0.048 0.000 0.908 115 G HN 0.135 nan 8.290 nan 0.000 0.524 116 P HA 0.182 nan 4.420 nan 0.000 0.271 116 P C -0.467 176.838 177.300 0.008 0.000 1.226 116 P CA 0.211 63.286 63.100 -0.042 0.000 0.765 116 P CB 0.863 32.502 31.700 -0.102 0.000 0.835 117 I N 4.523 125.068 120.570 -0.040 0.000 2.331 117 I HA 0.251 4.422 4.170 0.001 0.000 0.292 117 I C 0.139 176.259 176.117 0.005 0.000 0.998 117 I CA -0.871 60.490 61.300 0.101 0.000 1.267 117 I CB 0.359 38.384 38.000 0.043 0.000 1.386 117 I HN 0.270 nan 8.210 nan 0.000 0.476 118 Y N 3.338 123.783 120.300 0.242 0.000 2.342 118 Y HA 0.253 4.803 4.550 0.001 0.000 0.334 118 Y C 0.176 176.217 175.900 0.236 0.000 1.067 118 Y CA -0.709 57.529 58.100 0.231 0.000 1.128 118 Y CB 1.070 39.684 38.460 0.258 0.000 1.200 118 Y HN 0.474 nan 8.280 nan 0.000 0.464 119 D N 2.749 123.380 120.400 0.385 0.000 2.467 119 D HA 0.223 4.864 4.640 0.001 0.000 0.220 119 D C -1.117 175.351 176.300 0.280 0.000 1.103 119 D CA -0.290 53.959 54.000 0.415 0.000 0.886 119 D CB 0.552 41.645 40.800 0.487 0.000 1.025 119 D HN 0.243 nan 8.370 nan 0.000 0.514 120 V N 4.465 124.458 119.914 0.132 0.000 2.276 120 V HA 0.093 4.214 4.120 0.001 0.000 0.249 120 V C 0.574 176.554 176.094 -0.190 0.000 1.160 120 V CA -0.760 61.490 62.300 -0.085 0.000 1.042 120 V CB 0.286 31.976 31.823 -0.222 0.000 1.224 120 V HN 0.509 nan 8.190 nan 0.000 0.496 121 D N 4.447 124.702 120.400 -0.241 0.000 2.363 121 D HA 0.088 4.728 4.640 0.001 0.000 0.263 121 D C 0.549 176.613 176.300 -0.394 0.000 1.258 121 D CA 0.158 53.956 54.000 -0.337 0.000 0.907 121 D CB 1.039 41.892 40.800 0.087 0.000 1.107 121 D HN 0.486 nan 8.370 nan 0.000 0.495 122 L N 4.245 125.187 121.223 -0.469 0.000 2.848 122 L HA 0.258 4.598 4.340 0.001 0.000 0.240 122 L C 0.650 177.361 176.870 -0.265 0.000 1.232 122 L CA -0.250 54.344 54.840 -0.410 0.000 1.031 122 L CB -0.020 41.752 42.059 -0.477 0.000 1.338 122 L HN 0.020 nan 8.230 nan 0.000 0.509 123 R N 0.432 120.825 120.500 -0.179 0.000 2.255 123 R HA 0.166 4.507 4.340 0.001 0.000 0.326 123 R C 0.714 177.028 176.300 0.022 0.000 0.986 123 R CA -0.241 55.803 56.100 -0.095 0.000 0.847 123 R CB 1.566 31.741 30.300 -0.208 0.000 1.111 123 R HN 0.122 nan 8.270 nan 0.000 0.452 124 Q N 2.562 122.356 119.800 -0.009 0.000 2.269 124 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 124 Q C 0.175 176.222 176.000 0.077 0.000 0.946 124 Q CA 0.702 56.512 55.803 0.011 0.000 0.877 124 Q CB 0.445 29.161 28.738 -0.037 0.000 0.963 124 Q HN 0.589 nan 8.270 nan 0.000 0.472 125 E N 1.158 121.419 120.200 0.101 0.000 2.415 125 E HA 0.048 4.398 4.350 0.001 0.000 0.262 125 E C -0.815 175.944 176.600 0.266 0.000 1.038 125 E CA 0.059 56.552 56.400 0.155 0.000 0.921 125 E CB 0.774 30.556 29.700 0.137 0.000 0.950 125 E HN 0.006 nan 8.360 nan 0.000 0.438 126 S N 3.220 119.065 115.700 0.243 0.000 2.510 126 S HA 0.182 4.652 4.470 0.001 0.000 0.279 126 S C 0.124 174.934 174.600 0.350 0.000 1.284 126 S CA -0.415 57.923 58.200 0.231 0.000 1.059 126 S CB -0.080 63.224 63.200 0.173 0.000 0.901 126 S HN 0.664 nan 8.310 nan 0.000 0.491 127 H N -0.073 119.105 119.070 0.180 0.000 3.008 127 H HA 0.837 5.394 4.556 0.001 0.000 0.354 127 H C -0.092 175.290 175.328 0.089 0.000 1.252 127 H CA -0.916 55.226 56.048 0.158 0.000 1.117 127 H CB 1.237 31.040 29.762 0.068 0.000 1.857 127 H HN 0.751 nan 8.280 nan 0.000 0.547 128 G N -0.226 108.553 108.800 -0.036 0.000 2.510 128 G HA2 0.386 4.347 3.960 0.001 0.000 0.277 128 G HA3 0.386 4.347 3.960 0.001 0.000 0.277 128 G C -2.283 172.355 174.900 -0.436 0.000 1.223 128 G CA -0.905 44.144 45.100 -0.085 0.000 0.887 128 G HN 0.487 nan 8.290 nan 0.000 0.485 129 Y N -0.629 119.612 120.300 -0.099 0.000 2.361 129 Y HA 0.676 5.227 4.550 0.001 0.000 0.337 129 Y C -0.673 175.118 175.900 -0.181 0.000 0.965 129 Y CA -0.925 57.106 58.100 -0.115 0.000 1.091 129 Y CB 2.348 40.769 38.460 -0.065 0.000 1.182 129 Y HN 0.276 nan 8.280 nan 0.000 0.450 130 L N 4.442 125.579 121.223 -0.142 0.000 2.298 130 L HA 0.378 4.719 4.340 0.001 0.000 0.284 130 L C -0.076 176.726 176.870 -0.114 0.000 1.013 130 L CA -0.663 54.053 54.840 -0.206 0.000 0.824 130 L CB 0.801 42.641 42.059 -0.365 0.000 1.221 130 L HN 0.703 nan 8.230 nan 0.000 0.418 131 D N 3.772 124.121 120.400 -0.086 0.000 2.737 131 D HA -0.227 4.414 4.640 0.001 0.000 0.233 131 D C 1.272 177.566 176.300 -0.010 0.000 1.155 131 D CA 1.380 55.348 54.000 -0.053 0.000 0.667 131 D CB -0.783 39.980 40.800 -0.061 0.000 1.060 131 D HN 1.076 nan 8.370 nan 0.000 0.427 132 G N -1.168 107.657 108.800 0.042 0.000 2.205 132 G HA2 -0.317 3.644 3.960 0.001 0.000 0.261 132 G HA3 -0.317 3.644 3.960 0.001 0.000 0.261 132 G C 0.305 175.295 174.900 0.150 0.000 0.980 132 G CA 0.270 45.436 45.100 0.110 0.000 0.632 132 G HN 0.468 nan 8.290 nan 0.000 0.533 133 I N 2.702 123.293 120.570 0.036 0.000 2.337 133 I HA 0.295 4.466 4.170 0.001 0.000 0.291 133 I C -1.881 174.141 176.117 -0.158 0.000 1.046 133 I CA -3.254 58.025 61.300 -0.036 0.000 1.324 133 I CB 0.478 38.423 38.000 -0.092 0.000 1.409 133 I HN -0.046 nan 8.210 nan 0.000 0.494 134 P HA 0.189 nan 4.420 nan 0.000 0.270 134 P C -0.537 176.566 177.300 -0.328 0.000 1.242 134 P CA 0.126 62.877 63.100 -0.581 0.000 0.768 134 P CB 1.033 32.474 31.700 -0.431 0.000 0.820 135 V N 0.955 120.692 119.914 -0.296 0.000 3.102 135 V HA 0.906 5.027 4.120 0.001 0.000 0.312 135 V C -0.402 175.785 176.094 0.154 0.000 1.135 135 V CA -1.155 61.106 62.300 -0.066 0.000 1.022 135 V CB 1.956 33.704 31.823 -0.125 0.000 1.056 135 V HN 0.629 nan 8.190 nan 0.000 0.436 136 S N 0.274 116.181 115.700 0.345 0.000 2.546 136 S HA 0.510 4.980 4.470 0.001 0.000 0.274 136 S C -1.098 173.795 174.600 0.489 0.000 1.121 136 S CA -0.529 57.928 58.200 0.428 0.000 0.887 136 S CB 1.885 65.227 63.200 0.236 0.000 1.094 136 S HN 1.258 nan 8.310 nan 0.000 0.474 137 W N 4.017 125.374 121.300 0.094 0.000 2.585 137 W HA 0.300 4.961 4.660 0.001 0.000 0.337 137 W C -1.463 174.974 176.519 -0.137 0.000 1.226 137 W CA -0.482 56.702 57.345 -0.268 0.000 1.463 137 W CB 0.234 29.434 29.460 -0.433 0.000 1.458 137 W HN 0.812 nan 8.180 nan 0.000 0.458 138 Y N 5.683 125.619 120.300 -0.607 0.000 2.365 138 Y HA 0.463 5.013 4.550 0.001 0.000 0.340 138 Y C 0.382 175.742 175.900 -0.900 0.000 1.016 138 Y CA 0.223 57.950 58.100 -0.623 0.000 1.196 138 Y CB 0.722 38.868 38.460 -0.522 0.000 1.167 138 Y HN 0.382 nan 8.280 nan 0.000 0.509 139 G N 4.361 112.500 108.800 -1.101 0.000 2.537 139 G HA2 0.323 4.284 3.960 0.001 0.000 0.323 139 G HA3 0.323 4.284 3.960 0.001 0.000 0.323 139 G C -1.191 173.240 174.900 -0.781 0.000 1.207 139 G CA -0.974 43.715 45.100 -0.686 0.000 0.976 139 G HN 0.656 nan 8.290 nan 0.000 0.487 140 E N 0.010 120.129 120.200 -0.135 0.000 2.452 140 E HA 0.098 4.449 4.350 0.001 0.000 0.261 140 E C 0.334 176.702 176.600 -0.386 0.000 0.987 140 E CA 0.422 56.760 56.400 -0.105 0.000 0.926 140 E CB 0.405 30.164 29.700 0.097 0.000 0.934 140 E HN 0.536 nan 8.360 nan 0.000 0.452 141 R N 2.155 122.389 120.500 -0.443 0.000 4.000 141 R HA -0.252 4.088 4.340 0.001 0.000 0.362 141 R C -0.321 175.642 176.300 -0.562 0.000 1.183 141 R CA 0.797 56.445 56.100 -0.753 0.000 1.011 141 R CB -1.514 27.630 30.300 -1.927 0.000 1.501 141 R HN 0.859 nan 8.270 nan 0.000 0.553 142 D N -2.013 118.098 120.400 -0.481 0.000 2.716 142 D HA -0.173 4.467 4.640 0.001 0.000 0.239 142 D C -0.612 175.736 176.300 0.080 0.000 1.125 142 D CA 1.410 55.282 54.000 -0.214 0.000 0.681 142 D CB -0.736 40.181 40.800 0.194 0.000 1.070 142 D HN 0.504 nan 8.370 nan 0.000 0.432 143 W N -0.200 120.919 121.300 -0.301 0.000 2.506 143 W HA 0.680 5.341 4.660 0.001 0.000 0.394 143 W C 1.652 178.093 176.519 -0.131 0.000 0.920 143 W CA -0.199 56.999 57.345 -0.245 0.000 2.221 143 W CB -0.754 28.424 29.460 -0.470 0.000 1.197 143 W HN 0.275 nan 8.180 nan 0.000 0.627 144 A N 0.749 123.604 122.820 0.058 0.000 2.131 144 A HA -0.182 4.139 4.320 0.001 0.000 0.220 144 A C 1.428 179.071 177.584 0.100 0.000 1.158 144 A CA 1.612 53.690 52.037 0.068 0.000 0.665 144 A CB -0.130 18.893 19.000 0.037 0.000 0.795 144 A HN 0.133 nan 8.150 nan 0.000 0.460 145 N N -0.701 118.039 118.700 0.067 0.000 2.351 145 N HA 0.195 4.936 4.740 0.001 0.000 0.254 145 N C -0.623 174.870 175.510 -0.028 0.000 1.241 145 N CA -0.356 52.716 53.050 0.037 0.000 0.883 145 N CB 0.420 38.933 38.487 0.044 0.000 1.202 145 N HN 0.348 nan 8.380 nan 0.000 0.512 146 L N 0.421 121.605 121.223 -0.064 0.000 2.455 146 L HA 0.407 4.747 4.340 0.001 0.000 0.272 146 L C 1.346 178.152 176.870 -0.106 0.000 1.174 146 L CA 1.115 55.839 54.840 -0.193 0.000 0.869 146 L CB 0.067 41.933 42.059 -0.321 0.000 1.130 146 L HN 0.473 nan 8.230 nan 0.000 0.474 147 G N 3.230 111.958 108.800 -0.120 0.000 2.308 147 G HA2 -0.250 3.711 3.960 0.001 0.000 0.221 147 G HA3 -0.250 3.711 3.960 0.001 0.000 0.221 147 G C 0.523 175.402 174.900 -0.034 0.000 1.032 147 G CA 0.138 45.200 45.100 -0.063 0.000 0.623 147 G HN 0.614 nan 8.290 nan 0.000 0.506 148 K N 1.913 122.298 120.400 -0.025 0.000 2.355 148 K HA 0.472 4.792 4.320 0.001 0.000 0.270 148 K C 1.086 177.685 176.600 -0.002 0.000 1.003 148 K CA 0.463 56.749 56.287 -0.003 0.000 0.957 148 K CB 0.842 33.348 32.500 0.011 0.000 0.939 148 K HN 0.557 nan 8.250 nan 0.000 0.482 149 S N 0.783 116.495 115.700 0.020 0.000 2.603 149 S HA -0.030 4.440 4.470 0.001 0.000 0.268 149 S C 1.221 175.845 174.600 0.040 0.000 1.317 149 S CA -0.576 57.643 58.200 0.031 0.000 1.012 149 S CB 1.538 64.766 63.200 0.047 0.000 0.926 149 S HN 0.768 nan 8.310 nan 0.000 0.539 150 Q N 0.400 120.217 119.800 0.029 0.000 2.133 150 Q HA -0.298 4.042 4.340 0.001 0.000 0.208 150 Q C 1.929 177.949 176.000 0.032 0.000 0.991 150 Q CA 2.371 58.177 55.803 0.005 0.000 0.867 150 Q CB -0.512 28.211 28.738 -0.025 0.000 0.911 150 Q HN 0.999 nan 8.270 nan 0.000 0.417 151 H N -0.377 118.686 119.070 -0.012 0.000 2.319 151 H HA -0.142 4.415 4.556 0.001 0.000 0.299 151 H C 1.711 177.038 175.328 -0.000 0.000 1.092 151 H CA 2.124 58.170 56.048 -0.004 0.000 1.302 151 H CB 0.179 29.942 29.762 0.002 0.000 1.373 151 H HN 0.402 nan 8.280 nan 0.000 0.497 152 E N 0.040 120.360 120.200 0.200 0.000 2.110 152 E HA -0.174 4.177 4.350 0.001 0.000 0.193 152 E C 2.367 179.002 176.600 0.059 0.000 0.988 152 E CA 0.752 57.230 56.400 0.130 0.000 0.804 152 E CB -0.126 29.621 29.700 0.079 0.000 0.745 152 E HN 0.597 nan 8.360 nan 0.000 0.458 153 A N 1.400 124.243 122.820 0.037 0.000 1.873 153 A HA -0.210 4.111 4.320 0.001 0.000 0.218 153 A C 2.205 179.795 177.584 0.010 0.000 1.193 153 A CA 1.345 53.396 52.037 0.023 0.000 0.629 153 A CB -0.754 18.254 19.000 0.013 0.000 0.826 153 A HN 0.159 nan 8.150 nan 0.000 0.447 154 L N -1.099 120.109 121.223 -0.025 0.000 2.093 154 L HA -0.161 4.180 4.340 0.001 0.000 0.208 154 L C 3.072 179.917 176.870 -0.042 0.000 1.085 154 L CA 1.168 55.980 54.840 -0.047 0.000 0.755 154 L CB -0.897 41.105 42.059 -0.095 0.000 0.904 154 L HN 0.473 nan 8.230 nan 0.000 0.435 155 A N -0.148 122.644 122.820 -0.048 0.000 1.933 155 A HA -0.259 4.062 4.320 0.001 0.000 0.218 155 A C 2.151 179.761 177.584 0.043 0.000 1.175 155 A CA 1.877 53.911 52.037 -0.005 0.000 0.628 155 A CB -0.537 18.484 19.000 0.035 0.000 0.814 155 A HN 0.478 nan 8.150 nan 0.000 0.444 156 D N -0.468 119.952 120.400 0.034 0.000 2.117 156 D HA -0.198 4.443 4.640 0.001 0.000 0.198 156 D C 1.899 178.227 176.300 0.047 0.000 0.982 156 D CA 1.527 55.548 54.000 0.036 0.000 0.828 156 D CB -0.176 40.638 40.800 0.023 0.000 0.967 156 D HN 0.667 nan 8.370 nan 0.000 0.464 157 E N 0.226 120.448 120.200 0.037 0.000 2.106 157 E HA -0.222 4.129 4.350 0.001 0.000 0.192 157 E C 2.309 178.935 176.600 0.043 0.000 0.984 157 E CA 0.573 56.998 56.400 0.042 0.000 0.806 157 E CB 0.021 29.729 29.700 0.013 0.000 0.750 157 E HN 0.053 nan 8.360 nan 0.000 0.458 158 R N 0.210 120.727 120.500 0.029 0.000 2.088 158 R HA -0.202 4.139 4.340 0.001 0.000 0.232 158 R C 2.708 179.037 176.300 0.048 0.000 1.136 158 R CA 2.094 58.207 56.100 0.021 0.000 0.926 158 R CB -0.727 29.575 30.300 0.004 0.000 0.837 158 R HN 0.332 nan 8.270 nan 0.000 0.429 159 H N 0.633 119.706 119.070 0.006 0.000 2.289 159 H HA -0.171 4.386 4.556 0.001 0.000 0.294 159 H C 2.001 177.351 175.328 0.036 0.000 1.095 159 H CA 2.537 58.598 56.048 0.022 0.000 1.256 159 H CB 0.056 29.815 29.762 -0.006 0.000 1.359 159 H HN 0.234 nan 8.280 nan 0.000 0.487 160 R N -0.393 120.155 120.500 0.081 0.000 2.091 160 R HA -0.141 4.199 4.340 0.001 0.000 0.238 160 R C 2.587 178.958 176.300 0.118 0.000 1.136 160 R CA 1.220 57.336 56.100 0.027 0.000 0.959 160 R CB -0.312 29.918 30.300 -0.116 0.000 0.856 160 R HN 0.184 nan 8.270 nan 0.000 0.437 161 L N 0.027 121.324 121.223 0.123 0.000 2.042 161 L HA -0.183 4.158 4.340 0.001 0.000 0.210 161 L C 2.376 179.236 176.870 -0.016 0.000 1.076 161 L CA 1.910 56.783 54.840 0.056 0.000 0.749 161 L CB -0.928 41.149 42.059 0.030 0.000 0.893 161 L HN 0.219 nan 8.230 nan 0.000 0.432 162 H N -0.873 118.132 119.070 -0.108 0.000 2.395 162 H HA 0.024 4.581 4.556 0.001 0.000 0.299 162 H C 1.975 177.216 175.328 -0.146 0.000 1.070 162 H CA 1.228 57.193 56.048 -0.138 0.000 1.356 162 H CB 0.183 29.844 29.762 -0.167 0.000 1.401 162 H HN 0.274 nan 8.280 nan 0.000 0.524 163 A N -0.029 122.686 122.820 -0.176 0.000 2.209 163 A HA 0.178 4.499 4.320 0.001 0.000 0.212 163 A C 2.220 179.743 177.584 -0.103 0.000 1.158 163 A CA 0.981 52.921 52.037 -0.162 0.000 0.742 163 A CB -0.699 18.232 19.000 -0.115 0.000 0.790 163 A HN 0.561 nan 8.150 nan 0.000 0.472 164 A N -1.060 121.702 122.820 -0.097 0.000 2.195 164 A HA 0.404 4.725 4.320 0.001 0.000 0.210 164 A C 0.787 178.277 177.584 -0.156 0.000 1.165 164 A CA -0.185 51.810 52.037 -0.069 0.000 0.806 164 A CB -0.290 18.670 19.000 -0.066 0.000 0.847 164 A HN 0.469 nan 8.150 nan 0.000 0.482 165 L N 1.121 122.194 121.223 -0.250 0.000 2.513 165 L HA 0.090 4.431 4.340 0.001 0.000 0.272 165 L C 0.588 177.318 176.870 -0.233 0.000 1.187 165 L CA 1.054 55.683 54.840 -0.351 0.000 0.895 165 L CB -0.794 41.014 42.059 -0.419 0.000 1.147 165 L HN 0.571 nan 8.230 nan 0.000 0.483 166 H N 1.936 120.956 119.070 -0.083 0.000 3.047 166 H HA -0.153 4.404 4.556 0.001 0.000 0.263 166 H C -0.046 175.261 175.328 -0.034 0.000 1.168 166 H CA 0.970 56.986 56.048 -0.053 0.000 1.152 166 H CB -1.057 28.674 29.762 -0.052 0.000 1.278 166 H HN 0.510 nan 8.280 nan 0.000 0.339 167 K N 1.091 121.508 120.400 0.029 0.000 2.139 167 K HA 0.475 4.796 4.320 0.001 0.000 0.243 167 K C 0.653 177.282 176.600 0.049 0.000 0.983 167 K CA -0.463 55.849 56.287 0.042 0.000 0.890 167 K CB 0.978 33.498 32.500 0.035 0.000 1.090 167 K HN -0.027 nan 8.250 nan 0.000 0.445 168 T N 1.070 115.669 114.554 0.076 0.000 2.771 168 T HA 0.409 4.760 4.350 0.001 0.000 0.291 168 T C 0.164 174.949 174.700 0.142 0.000 0.954 168 T CA -0.730 61.426 62.100 0.093 0.000 1.045 168 T CB 0.522 69.447 68.868 0.095 0.000 0.917 168 T HN 0.392 nan 8.240 nan 0.000 0.484 169 V N 1.069 121.073 119.914 0.150 0.000 3.040 169 V HA 0.716 4.836 4.120 0.001 0.000 0.312 169 V C -1.527 174.738 176.094 0.286 0.000 1.115 169 V CA -1.355 61.092 62.300 0.245 0.000 0.998 169 V CB 1.906 33.799 31.823 0.116 0.000 1.042 169 V HN 0.727 nan 8.190 nan 0.000 0.433 170 Y N 5.680 126.135 120.300 0.258 0.000 2.388 170 Y HA 0.719 5.269 4.550 0.001 0.000 0.328 170 Y C -0.556 175.487 175.900 0.240 0.000 0.963 170 Y CA -1.951 56.269 58.100 0.201 0.000 1.240 170 Y CB 1.216 39.790 38.460 0.191 0.000 1.118 170 Y HN 0.893 nan 8.280 nan 0.000 0.484 171 I N 5.261 125.701 120.570 -0.217 0.000 2.392 171 I HA 0.896 5.067 4.170 0.001 0.000 0.295 171 I C -1.314 174.508 176.117 -0.491 0.000 0.985 171 I CA -0.315 60.831 61.300 -0.257 0.000 1.221 171 I CB 0.922 38.848 38.000 -0.124 0.000 1.366 171 I HN 0.743 nan 8.210 nan 0.000 0.467 172 A N 8.516 131.082 122.820 -0.423 0.000 2.539 172 A HA 0.933 5.253 4.320 0.001 0.000 0.296 172 A C -3.003 174.477 177.584 -0.174 0.000 1.073 172 A CA -1.154 50.674 52.037 -0.348 0.000 0.700 172 A CB 1.979 20.684 19.000 -0.493 0.000 1.296 172 A HN 0.628 nan 8.150 nan 0.000 0.405 173 P HA 0.546 nan 4.420 nan 0.000 0.287 173 P C -0.966 176.284 177.300 -0.083 0.000 1.270 173 P CA -0.415 62.630 63.100 -0.091 0.000 0.844 173 P CB 1.141 32.808 31.700 -0.055 0.000 1.068 174 L N 1.652 122.800 121.223 -0.125 0.000 2.292 174 L HA 0.461 4.802 4.340 0.001 0.000 0.284 174 L C 1.517 178.356 176.870 -0.052 0.000 1.065 174 L CA -0.202 54.571 54.840 -0.113 0.000 0.806 174 L CB 0.908 42.827 42.059 -0.234 0.000 1.175 174 L HN 0.523 nan 8.230 nan 0.000 0.431 175 G N 3.029 111.824 108.800 -0.008 0.000 2.829 175 G HA2 0.296 4.257 3.960 0.001 0.000 0.173 175 G HA3 0.296 4.257 3.960 0.001 0.000 0.173 175 G C -0.366 174.527 174.900 -0.012 0.000 1.476 175 G CA -0.545 44.551 45.100 -0.005 0.000 1.072 175 G HN 0.504 nan 8.290 nan 0.000 0.577 176 K N -0.760 119.615 120.400 -0.042 0.000 2.098 176 K HA 0.424 4.745 4.320 0.001 0.000 0.261 176 K C -0.132 176.443 176.600 -0.040 0.000 0.987 176 K CA -0.593 55.632 56.287 -0.103 0.000 0.916 176 K CB 0.896 33.266 32.500 -0.217 0.000 1.039 176 K HN 0.527 nan 8.250 nan 0.000 0.455 177 H N 0.804 119.906 119.070 0.053 0.000 3.428 177 H HA -0.136 4.421 4.556 0.001 0.000 0.204 177 H C -0.693 174.690 175.328 0.092 0.000 1.078 177 H CA 0.555 56.644 56.048 0.067 0.000 1.183 177 H CB -1.129 28.664 29.762 0.053 0.000 1.132 177 H HN 0.740 nan 8.280 nan 0.000 0.323 178 K N -0.526 119.978 120.400 0.173 0.000 3.540 178 K HA -0.180 4.140 4.320 0.001 0.000 0.274 178 K C 0.092 176.805 176.600 0.188 0.000 0.890 178 K CA 1.102 57.468 56.287 0.132 0.000 0.701 178 K CB -1.345 31.266 32.500 0.184 0.000 1.523 178 K HN 0.415 nan 8.250 nan 0.000 0.450 179 L N -0.534 120.788 121.223 0.165 0.000 2.327 179 L HA 0.467 4.808 4.340 0.001 0.000 0.258 179 L C -2.213 174.747 176.870 0.150 0.000 1.024 179 L CA -2.647 52.326 54.840 0.221 0.000 0.825 179 L CB 1.918 44.093 42.059 0.193 0.000 1.386 179 L HN -0.119 nan 8.230 nan 0.000 0.417 180 P HA 0.008 nan 4.420 nan 0.000 0.266 180 P C -1.216 176.176 177.300 0.153 0.000 1.193 180 P CA 0.199 63.403 63.100 0.172 0.000 0.770 180 P CB 0.387 32.286 31.700 0.332 0.000 0.836 181 E N 1.821 122.094 120.200 0.121 0.000 2.621 181 E HA 0.450 4.801 4.350 0.001 0.000 0.263 181 E C 0.391 177.055 176.600 0.106 0.000 1.033 181 E CA -0.173 56.288 56.400 0.102 0.000 0.778 181 E CB -0.065 29.671 29.700 0.059 0.000 1.426 181 E HN 0.647 nan 8.360 nan 0.000 0.394 182 G N 2.485 111.375 108.800 0.151 0.000 2.514 182 G HA2 0.027 3.987 3.960 0.001 0.000 0.265 182 G HA3 0.027 3.987 3.960 0.001 0.000 0.265 182 G C 0.704 175.730 174.900 0.211 0.000 1.150 182 G CA -0.246 44.944 45.100 0.151 0.000 0.959 182 G HN 1.619 nan 8.290 nan 0.000 0.556 183 G N -0.818 108.058 108.800 0.128 0.000 2.445 183 G HA2 0.529 4.490 3.960 0.001 0.000 0.212 183 G HA3 0.529 4.490 3.960 0.001 0.000 0.212 183 G C -0.284 174.693 174.900 0.128 0.000 1.217 183 G CA 1.075 46.228 45.100 0.089 0.000 1.002 183 G HN 2.607 nan 8.290 nan 0.000 0.574 184 E N -2.181 118.098 120.200 0.131 0.000 2.412 184 E HA 0.633 4.984 4.350 0.001 0.000 0.279 184 E C -1.293 175.426 176.600 0.198 0.000 0.984 184 E CA -0.693 55.788 56.400 0.135 0.000 0.788 184 E CB 2.319 32.055 29.700 0.059 0.000 1.277 184 E HN 1.823 nan 8.360 nan 0.000 0.455 185 V N 1.245 121.264 119.914 0.176 0.000 2.588 185 V HA 0.862 4.983 4.120 0.001 0.000 0.304 185 V C -1.486 174.671 176.094 0.103 0.000 1.042 185 V CA -0.294 62.118 62.300 0.187 0.000 0.877 185 V CB 1.326 33.269 31.823 0.200 0.000 0.996 185 V HN 0.888 nan 8.190 nan 0.000 0.425 186 R N 3.706 124.255 120.500 0.081 0.000 2.764 186 R HA 0.620 4.961 4.340 0.001 0.000 0.270 186 R C -0.943 175.379 176.300 0.036 0.000 1.014 186 R CA -0.993 55.134 56.100 0.045 0.000 0.904 186 R CB 1.440 31.750 30.300 0.018 0.000 1.236 186 R HN 0.691 nan 8.270 nan 0.000 0.466 187 R N 1.614 122.132 120.500 0.029 0.000 2.205 187 R HA 0.295 4.636 4.340 0.001 0.000 0.342 187 R C -0.635 175.662 176.300 -0.004 0.000 1.058 187 R CA -0.519 55.599 56.100 0.029 0.000 0.904 187 R CB 0.869 31.198 30.300 0.049 0.000 1.089 187 R HN 0.507 nan 8.270 nan 0.000 0.471 188 V N 5.095 124.977 119.914 -0.052 0.000 2.788 188 V HA -0.091 4.030 4.120 0.001 0.000 0.307 188 V C 1.006 176.998 176.094 -0.171 0.000 1.069 188 V CA 0.720 62.948 62.300 -0.121 0.000 1.173 188 V CB 1.340 33.055 31.823 -0.180 0.000 0.925 188 V HN 0.902 nan 8.190 nan 0.000 0.492 189 Q N 2.321 122.024 119.800 -0.162 0.000 2.245 189 Q HA 0.261 4.602 4.340 0.001 0.000 0.236 189 Q C 0.440 176.312 176.000 -0.213 0.000 0.842 189 Q CA 0.036 55.729 55.803 -0.183 0.000 0.945 189 Q CB 1.071 29.791 28.738 -0.030 0.000 1.122 189 Q HN 0.703 nan 8.270 nan 0.000 0.506 190 K N 0.919 121.214 120.400 -0.176 0.000 2.535 190 K HA 0.439 4.760 4.320 0.001 0.000 0.250 190 K C -1.734 174.787 176.600 -0.131 0.000 0.948 190 K CA -0.372 55.833 56.287 -0.137 0.000 0.796 190 K CB 2.144 34.597 32.500 -0.079 0.000 1.216 190 K HN -0.175 nan 8.250 nan 0.000 0.432 191 V N 4.050 123.889 119.914 -0.125 0.000 2.495 191 V HA 0.461 4.582 4.120 0.001 0.000 0.298 191 V C -0.691 175.373 176.094 -0.051 0.000 1.031 191 V CA -0.662 61.576 62.300 -0.102 0.000 0.871 191 V CB 1.686 33.429 31.823 -0.134 0.000 0.988 191 V HN 0.839 nan 8.190 nan 0.000 0.432 192 Q N 1.095 120.889 119.800 -0.011 0.000 2.456 192 Q HA 0.555 4.895 4.340 0.001 0.000 0.283 192 Q C -0.932 175.101 176.000 0.055 0.000 1.084 192 Q CA -0.691 55.108 55.803 -0.006 0.000 0.801 192 Q CB 2.722 31.425 28.738 -0.058 0.000 1.434 192 Q HN 0.680 nan 8.270 nan 0.000 0.419 193 T N 0.320 114.867 114.554 -0.012 0.000 2.929 193 T HA 0.085 4.435 4.350 0.001 0.000 0.284 193 T C 0.856 175.529 174.700 -0.045 0.000 1.014 193 T CA -0.348 61.736 62.100 -0.026 0.000 1.051 193 T CB 1.139 69.950 68.868 -0.096 0.000 1.028 193 T HN 0.526 nan 8.240 nan 0.000 0.485 194 E N 1.629 121.831 120.200 0.004 0.000 2.085 194 E HA -0.195 4.156 4.350 0.001 0.000 0.194 194 E C 1.918 178.298 176.600 -0.367 0.000 0.994 194 E CA 1.565 58.003 56.400 0.064 0.000 0.801 194 E CB 0.003 29.855 29.700 0.254 0.000 0.743 194 E HN 0.751 nan 8.360 nan 0.000 0.453 195 Q N 0.592 119.907 119.800 -0.808 0.000 2.112 195 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 195 Q C 1.895 177.658 176.000 -0.395 0.000 0.987 195 Q CA 1.958 57.158 55.803 -1.005 0.000 0.858 195 Q CB 0.011 28.312 28.738 -0.728 0.000 0.905 195 Q HN 0.282 nan 8.270 nan 0.000 0.420 196 E N -0.819 119.218 120.200 -0.272 0.000 2.051 196 E HA -0.164 4.187 4.350 0.001 0.000 0.192 196 E C 2.026 178.512 176.600 -0.190 0.000 0.991 196 E CA 1.496 57.785 56.400 -0.185 0.000 0.799 196 E CB 0.093 29.702 29.700 -0.152 0.000 0.748 196 E HN 0.215 nan 8.360 nan 0.000 0.449 197 V N 1.011 120.772 119.914 -0.256 0.000 2.427 197 V HA -0.229 3.891 4.120 0.001 0.000 0.248 197 V C 2.177 178.175 176.094 -0.160 0.000 1.051 197 V CA 1.708 63.837 62.300 -0.285 0.000 1.048 197 V CB -0.513 30.959 31.823 -0.587 0.000 0.666 197 V HN 0.318 nan 8.190 nan 0.000 0.456 198 A N -0.350 122.413 122.820 -0.094 0.000 1.873 198 A HA -0.212 4.109 4.320 0.001 0.000 0.215 198 A C 2.143 179.716 177.584 -0.019 0.000 1.186 198 A CA 1.688 53.725 52.037 0.000 0.000 0.616 198 A CB -0.466 18.632 19.000 0.163 0.000 0.823 198 A HN 0.567 nan 8.150 nan 0.000 0.442 199 E N -0.479 119.696 120.200 -0.041 0.000 2.338 199 E HA 0.022 4.373 4.350 0.001 0.000 0.197 199 E C 1.528 178.096 176.600 -0.053 0.000 1.007 199 E CA 0.590 56.973 56.400 -0.028 0.000 0.849 199 E CB -0.130 29.554 29.700 -0.027 0.000 0.774 199 E HN 0.583 nan 8.360 nan 0.000 0.506 200 A N -0.005 122.768 122.820 -0.078 0.000 2.337 200 A HA 0.413 4.734 4.320 0.001 0.000 0.227 200 A C 1.363 178.895 177.584 -0.087 0.000 1.259 200 A CA 0.489 52.477 52.037 -0.082 0.000 0.870 200 A CB 0.260 19.202 19.000 -0.098 0.000 0.927 200 A HN 0.177 nan 8.150 nan 0.000 0.497 201 A N -1.377 121.391 122.820 -0.086 0.000 2.635 201 A HA 0.575 4.896 4.320 0.001 0.000 0.279 201 A C 0.949 178.479 177.584 -0.090 0.000 1.122 201 A CA 0.689 52.667 52.037 -0.098 0.000 0.965 201 A CB -0.312 18.612 19.000 -0.127 0.000 1.221 201 A HN 2.009 nan 8.150 nan 0.000 0.566 205 Y N 1.447 121.869 120.300 0.203 0.000 2.391 205 Y HA 0.662 5.212 4.550 0.001 0.000 0.341 205 Y C -1.735 174.346 175.900 0.302 0.000 0.965 205 Y CA -1.154 57.088 58.100 0.235 0.000 1.067 205 Y CB 1.438 39.987 38.460 0.148 0.000 1.199 205 Y HN 0.535 nan 8.280 nan 0.000 0.450 206 F N 6.359 125.954 119.950 -0.591 0.000 2.561 206 F HA 0.641 5.168 4.527 0.001 0.000 0.313 206 F C -1.383 173.918 175.800 -0.832 0.000 1.126 206 F CA -0.817 56.807 58.000 -0.628 0.000 0.918 206 F CB 1.248 39.793 39.000 -0.757 0.000 1.199 206 F HN 0.530 nan 8.300 nan 0.000 0.444 207 R N 5.624 125.375 120.500 -1.249 0.000 2.514 207 R HA 0.773 5.114 4.340 0.001 0.000 0.301 207 R C -1.852 173.947 176.300 -0.836 0.000 0.962 207 R CA -0.430 55.170 56.100 -0.833 0.000 0.882 207 R CB 0.975 30.998 30.300 -0.461 0.000 1.143 207 R HN 0.704 nan 8.270 nan 0.000 0.452 208 I N 3.451 123.700 120.570 -0.535 0.000 2.497 208 I HA 0.359 4.530 4.170 0.001 0.000 0.284 208 I C -0.508 175.439 176.117 -0.283 0.000 1.060 208 I CA -0.898 60.163 61.300 -0.397 0.000 1.071 208 I CB 2.248 39.990 38.000 -0.430 0.000 1.216 208 I HN 0.789 nan 8.210 nan 0.000 0.442 209 A N 5.714 128.422 122.820 -0.186 0.000 2.915 209 A HA 0.688 5.008 4.320 0.001 0.000 0.292 209 A C 0.525 178.041 177.584 -0.114 0.000 1.632 209 A CA -0.232 51.731 52.037 -0.123 0.000 1.337 209 A CB -0.340 18.614 19.000 -0.078 0.000 1.111 209 A HN 0.718 nan 8.150 nan 0.000 0.569 210 A N 2.330 125.069 122.820 -0.135 0.000 2.309 210 A HA 0.605 4.926 4.320 0.001 0.000 0.298 210 A C 0.669 178.186 177.584 -0.112 0.000 1.165 210 A CA -0.291 51.677 52.037 -0.116 0.000 0.821 210 A CB 0.058 19.012 19.000 -0.078 0.000 1.102 210 A HN 0.601 nan 8.150 nan 0.000 0.500 211 T N 2.044 116.518 114.554 -0.134 0.000 2.870 211 T HA 0.037 4.388 4.350 0.001 0.000 0.300 211 T C 1.135 175.797 174.700 -0.062 0.000 0.989 211 T CA 0.138 62.154 62.100 -0.141 0.000 1.139 211 T CB 0.794 69.475 68.868 -0.311 0.000 0.920 211 T HN 0.752 nan 8.240 nan 0.000 0.537 212 D N 1.431 121.843 120.400 0.019 0.000 2.191 212 D HA -0.195 4.446 4.640 0.001 0.000 0.195 212 D C 1.122 177.250 176.300 -0.288 0.000 1.003 212 D CA 1.632 55.557 54.000 -0.124 0.000 0.867 212 D CB 0.146 40.835 40.800 -0.184 0.000 0.926 212 D HN 0.711 nan 8.370 nan 0.000 0.450 213 H N -1.624 117.596 119.070 0.251 0.000 2.785 213 H HA 0.218 4.774 4.556 0.001 0.000 0.268 213 H C 0.460 175.815 175.328 0.046 0.000 1.153 213 H CA -0.054 56.063 56.048 0.114 0.000 1.111 213 H CB 0.820 30.687 29.762 0.175 0.000 1.633 213 H HN 0.027 nan 8.280 nan 0.000 0.576 214 V N -3.503 116.471 119.914 0.099 0.000 3.103 214 V HA 0.338 4.459 4.120 0.001 0.000 0.318 214 V C 0.223 176.407 176.094 0.151 0.000 1.114 214 V CA -1.240 61.133 62.300 0.122 0.000 1.020 214 V CB 2.632 34.441 31.823 -0.022 0.000 1.085 214 V HN 0.297 nan 8.190 nan 0.000 0.446 215 W N 1.837 123.152 121.300 0.024 0.000 2.170 215 W HA 0.349 5.010 4.660 0.001 0.000 0.342 215 W C -2.533 173.920 176.519 -0.110 0.000 1.294 215 W CA -1.107 56.193 57.345 -0.076 0.000 1.246 215 W CB 0.925 30.354 29.460 -0.052 0.000 1.156 215 W HN 0.477 nan 8.180 nan 0.000 0.572 216 P HA 0.022 nan 4.420 nan 0.000 0.272 216 P C -0.270 176.679 177.300 -0.585 0.000 1.230 216 P CA 0.331 62.923 63.100 -0.847 0.000 0.788 216 P CB 0.676 31.741 31.700 -1.059 0.000 0.949 217 T N -0.691 113.725 114.554 -0.230 0.000 2.828 217 T HA 0.222 4.573 4.350 0.001 0.000 0.290 217 T C -1.928 172.814 174.700 0.069 0.000 1.019 217 T CA -1.513 60.571 62.100 -0.027 0.000 1.031 217 T CB 0.215 69.079 68.868 -0.008 0.000 1.001 217 T HN 0.152 nan 8.240 nan 0.000 0.531 218 P HA -0.033 nan 4.420 nan 0.000 0.217 218 P C 1.281 178.701 177.300 0.200 0.000 1.150 218 P CA 0.911 64.190 63.100 0.299 0.000 0.832 218 P CB 0.050 31.864 31.700 0.189 0.000 0.787 219 E N -0.371 119.900 120.200 0.118 0.000 2.038 219 E HA -0.206 4.145 4.350 0.001 0.000 0.195 219 E C 1.784 178.445 176.600 0.102 0.000 1.000 219 E CA 1.416 57.876 56.400 0.100 0.000 0.803 219 E CB -1.299 28.437 29.700 0.060 0.000 0.750 219 E HN 0.354 nan 8.360 nan 0.000 0.448 220 N N -0.025 118.710 118.700 0.057 0.000 2.011 220 N HA -0.200 4.541 4.740 0.001 0.000 0.199 220 N C 1.631 177.221 175.510 0.134 0.000 1.047 220 N CA 1.494 54.577 53.050 0.055 0.000 0.863 220 N CB -0.174 38.302 38.487 -0.019 0.000 1.056 220 N HN 0.062 nan 8.380 nan 0.000 0.427 221 I N 1.319 121.909 120.570 0.035 0.000 2.179 221 I HA -0.190 3.981 4.170 0.001 0.000 0.242 221 I C 1.700 177.941 176.117 0.205 0.000 1.088 221 I CA 1.463 62.771 61.300 0.013 0.000 1.357 221 I CB -1.429 36.355 38.000 -0.360 0.000 1.051 221 I HN 0.112 nan 8.210 nan 0.000 0.409 222 D N 0.712 121.255 120.400 0.238 0.000 2.116 222 D HA -0.232 4.408 4.640 0.001 0.000 0.193 222 D C 2.375 178.820 176.300 0.242 0.000 0.998 222 D CA 1.325 55.476 54.000 0.252 0.000 0.836 222 D CB -0.229 40.705 40.800 0.222 0.000 0.951 222 D HN 0.249 nan 8.370 nan 0.000 0.449 223 R N -0.839 119.805 120.500 0.239 0.000 2.096 223 R HA -0.140 4.200 4.340 0.001 0.000 0.235 223 R C 2.208 178.751 176.300 0.405 0.000 1.127 223 R CA 0.907 57.175 56.100 0.279 0.000 0.968 223 R CB -0.425 30.007 30.300 0.220 0.000 0.861 223 R HN 0.206 nan 8.270 nan 0.000 0.440 224 F N 1.000 121.102 119.950 0.252 0.000 2.163 224 F HA -0.039 4.489 4.527 0.001 0.000 0.297 224 F C 1.626 177.605 175.800 0.298 0.000 1.094 224 F CA 1.246 59.433 58.000 0.312 0.000 1.290 224 F CB -0.168 39.028 39.000 0.327 0.000 1.017 224 F HN -0.040 nan 8.300 nan 0.000 0.483 225 L N -0.022 121.317 121.223 0.194 0.000 2.191 225 L HA -0.173 4.168 4.340 0.001 0.000 0.212 225 L C 2.725 179.649 176.870 0.090 0.000 1.103 225 L CA 1.004 55.896 54.840 0.087 0.000 0.769 225 L CB -1.223 40.957 42.059 0.202 0.000 0.908 225 L HN 0.264 nan 8.230 nan 0.000 0.438 226 A N 0.097 122.994 122.820 0.127 0.000 1.872 226 A HA -0.233 4.088 4.320 0.001 0.000 0.214 226 A C 2.199 179.785 177.584 0.003 0.000 1.187 226 A CA 1.247 53.340 52.037 0.093 0.000 0.614 226 A CB -0.799 18.288 19.000 0.146 0.000 0.826 226 A HN 0.407 nan 8.150 nan 0.000 0.442 227 F N -0.851 118.981 119.950 -0.196 0.000 2.126 227 F HA -0.246 4.281 4.527 0.001 0.000 0.299 227 F C 2.135 177.664 175.800 -0.452 0.000 1.096 227 F CA 2.194 59.896 58.000 -0.497 0.000 1.255 227 F CB -0.391 38.024 39.000 -0.975 0.000 0.997 227 F HN 0.362 nan 8.300 nan 0.000 0.479 228 Y N 1.771 121.691 120.300 -0.633 0.000 2.030 228 Y HA -0.272 4.279 4.550 0.001 0.000 0.274 228 Y C 2.623 178.242 175.900 -0.469 0.000 1.153 228 Y CA 2.251 59.939 58.100 -0.686 0.000 1.115 228 Y CB -0.891 37.207 38.460 -0.603 0.000 0.969 228 Y HN -0.011 nan 8.280 nan 0.000 0.488 229 R N -0.833 119.455 120.500 -0.354 0.000 2.170 229 R HA -0.166 4.174 4.340 0.001 0.000 0.242 229 R C 2.141 178.234 176.300 -0.345 0.000 1.145 229 R CA 1.756 57.672 56.100 -0.307 0.000 0.984 229 R CB -0.745 29.515 30.300 -0.066 0.000 0.869 229 R HN 0.578 nan 8.270 nan 0.000 0.455 230 T N -1.617 112.708 114.554 -0.382 0.000 3.100 230 T HA 0.143 4.493 4.350 0.001 0.000 0.253 230 T C 0.789 175.245 174.700 -0.408 0.000 1.118 230 T CA -0.085 61.817 62.100 -0.329 0.000 1.058 230 T CB -0.014 68.702 68.868 -0.253 0.000 0.953 230 T HN -0.031 nan 8.240 nan 0.000 0.515 231 L N 2.337 123.198 121.223 -0.603 0.000 2.439 231 L HA 0.394 4.735 4.340 0.001 0.000 0.269 231 L C -1.942 174.745 176.870 -0.305 0.000 1.179 231 L CA -2.155 52.358 54.840 -0.545 0.000 0.828 231 L CB -0.034 41.588 42.059 -0.729 0.000 1.106 231 L HN 0.087 nan 8.230 nan 0.000 0.467 232 P HA 0.053 nan 4.420 nan 0.000 0.274 232 P C 0.046 177.306 177.300 -0.068 0.000 1.231 232 P CA -0.524 62.532 63.100 -0.073 0.000 0.790 232 P CB 0.689 32.394 31.700 0.008 0.000 0.951 233 Q N 1.875 121.645 119.800 -0.049 0.000 2.217 233 Q HA -0.239 4.102 4.340 0.001 0.000 0.209 233 Q C 0.812 176.838 176.000 0.044 0.000 0.988 233 Q CA 2.120 57.911 55.803 -0.021 0.000 0.878 233 Q CB -0.207 28.528 28.738 -0.006 0.000 0.909 233 Q HN 0.504 nan 8.270 nan 0.000 0.424 234 D N -0.723 119.713 120.400 0.060 0.000 2.342 234 D HA 0.135 4.776 4.640 0.001 0.000 0.221 234 D C -0.278 176.107 176.300 0.140 0.000 1.101 234 D CA 0.306 54.366 54.000 0.099 0.000 0.837 234 D CB -0.208 40.631 40.800 0.064 0.000 0.938 234 D HN 0.307 nan 8.370 nan 0.000 0.508 235 A N 0.756 123.664 122.820 0.147 0.000 2.511 235 A HA 0.222 4.543 4.320 0.001 0.000 0.242 235 A C -0.392 177.364 177.584 0.286 0.000 1.069 235 A CA -0.425 51.767 52.037 0.258 0.000 0.763 235 A CB 0.150 19.248 19.000 0.165 0.000 1.001 235 A HN 0.451 nan 8.150 nan 0.000 0.498 236 W N 4.327 125.776 121.300 0.249 0.000 2.429 236 W HA 0.543 5.204 4.660 0.001 0.000 0.314 236 W C -2.207 174.475 176.519 0.270 0.000 1.062 236 W CA -1.061 56.414 57.345 0.218 0.000 1.211 236 W CB 1.442 30.980 29.460 0.131 0.000 1.305 236 W HN 0.383 nan 8.180 nan 0.000 0.476 237 L N 6.251 127.491 121.223 0.028 0.000 2.305 237 L HA 0.248 4.588 4.340 0.001 0.000 0.284 237 L C 0.105 176.975 176.870 0.001 0.000 1.013 237 L CA -0.802 54.036 54.840 -0.002 0.000 0.819 237 L CB 1.196 43.078 42.059 -0.294 0.000 1.227 237 L HN 0.371 nan 8.230 nan 0.000 0.417 238 H N 4.474 123.581 119.070 0.062 0.000 2.685 238 H HA 0.372 4.929 4.556 0.001 0.000 0.307 238 H C -1.096 174.269 175.328 0.061 0.000 1.017 238 H CA -0.534 55.624 56.048 0.184 0.000 1.237 238 H CB 0.618 30.581 29.762 0.335 0.000 1.409 238 H HN 0.335 nan 8.280 nan 0.000 0.488 239 F N 3.392 123.286 119.950 -0.094 0.000 2.371 239 F HA 0.248 4.776 4.527 0.001 0.000 0.329 239 F C 0.568 176.232 175.800 -0.226 0.000 1.107 239 F CA -0.084 57.828 58.000 -0.147 0.000 1.137 239 F CB 0.884 39.820 39.000 -0.108 0.000 1.214 239 F HN 0.698 nan 8.300 nan 0.000 0.536 240 H N -0.886 118.220 119.070 0.060 0.000 3.094 240 H HA 0.613 5.170 4.556 0.001 0.000 0.346 240 H C -1.062 174.273 175.328 0.012 0.000 1.238 240 H CA -1.742 54.336 56.048 0.050 0.000 1.209 240 H CB 0.801 30.685 29.762 0.203 0.000 1.911 240 H HN 0.871 nan 8.280 nan 0.000 0.540 241 C N 1.352 120.678 119.300 0.043 0.000 3.387 241 C HA 0.647 5.108 4.460 0.001 0.000 0.361 241 C C 1.548 176.533 174.990 -0.008 0.000 3.137 241 C CA 0.076 59.052 59.018 -0.070 0.000 1.405 241 C CB 1.205 28.892 27.740 -0.088 0.000 3.576 241 C HN 1.086 nan 8.230 nan 0.000 0.496 242 E N 2.178 122.339 120.200 -0.064 0.000 2.001 242 E HA 0.202 4.553 4.350 0.001 0.000 0.193 242 E C 1.041 177.633 176.600 -0.014 0.000 0.994 242 E CA 1.948 58.313 56.400 -0.059 0.000 0.815 242 E CB -0.654 29.011 29.700 -0.058 0.000 0.770 242 E HN 1.021 nan 8.360 nan 0.000 0.453 243 A N -1.064 121.756 122.820 -0.000 0.000 2.336 243 A HA 0.603 4.923 4.320 0.001 0.000 0.291 243 A C 1.046 178.666 177.584 0.061 0.000 1.266 243 A CA -0.114 51.943 52.037 0.034 0.000 0.891 243 A CB 0.453 19.472 19.000 0.032 0.000 1.366 243 A HN 0.381 nan 8.150 nan 0.000 0.507 244 G N -1.434 107.423 108.800 0.094 0.000 3.707 244 G HA2 0.388 4.349 3.960 0.001 0.000 0.286 244 G HA3 0.388 4.349 3.960 0.001 0.000 0.286 244 G C 0.440 175.402 174.900 0.102 0.000 1.112 244 G CA 0.797 45.967 45.100 0.118 0.000 0.861 244 G HN 0.713 nan 8.290 nan 0.000 0.534 245 V N 0.449 120.404 119.914 0.068 0.000 2.943 245 V HA 0.403 4.524 4.120 0.001 0.000 0.211 245 V C 2.555 178.644 176.094 -0.008 0.000 1.187 245 V CA 1.995 64.331 62.300 0.060 0.000 1.278 245 V CB -0.233 31.620 31.823 0.050 0.000 1.008 245 V HN 0.249 nan 8.190 nan 0.000 0.509 246 G N -0.110 108.604 108.800 -0.143 0.000 2.553 246 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 246 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 246 G C 1.675 176.589 174.900 0.023 0.000 1.195 246 G CA 1.407 46.413 45.100 -0.157 0.000 0.779 246 G HN 0.578 nan 8.290 nan 0.000 0.577 247 R N -0.536 119.948 120.500 -0.027 0.000 2.100 247 R HA 0.055 4.396 4.340 0.001 0.000 0.220 247 R C 3.025 179.334 176.300 0.015 0.000 1.091 247 R CA 1.376 57.467 56.100 -0.015 0.000 0.986 247 R CB -0.498 29.770 30.300 -0.054 0.000 0.888 247 R HN 0.499 nan 8.270 nan 0.000 0.444 248 T N -1.060 113.493 114.554 -0.000 0.000 2.867 248 T HA -0.083 4.267 4.350 0.001 0.000 0.268 248 T C 1.806 176.481 174.700 -0.041 0.000 1.057 248 T CA 1.754 63.844 62.100 -0.017 0.000 1.136 248 T CB -0.221 68.684 68.868 0.061 0.000 0.874 248 T HN 0.081 nan 8.240 nan 0.000 0.466 249 T N 1.932 116.526 114.554 0.066 0.000 2.777 249 T HA 0.140 4.491 4.350 0.001 0.000 0.266 249 T C 2.456 177.195 174.700 0.065 0.000 1.040 249 T CA 1.248 63.428 62.100 0.134 0.000 1.141 249 T CB -0.939 68.105 68.868 0.293 0.000 0.868 249 T HN 0.598 nan 8.240 nan 0.000 0.444 250 A N 1.166 124.008 122.820 0.037 0.000 1.892 250 A HA 0.000 4.321 4.320 0.001 0.000 0.218 250 A C 1.001 178.169 177.584 -0.694 0.000 1.188 250 A CA 1.172 52.953 52.037 -0.426 0.000 0.631 250 A CB -0.951 17.664 19.000 -0.642 0.000 0.822 250 A HN 0.400 nan 8.150 nan 0.000 0.447 259 K N 0.692 121.118 120.400 0.043 0.000 2.167 259 K HA 0.114 4.435 4.320 0.001 0.000 0.203 259 K C 0.088 176.743 176.600 0.091 0.000 1.052 259 K CA 1.345 57.713 56.287 0.134 0.000 0.956 259 K CB 0.155 32.730 32.500 0.126 0.000 0.735 259 K HN 0.365 nan 8.250 nan 0.000 0.451 260 N N 0.943 119.684 118.700 0.068 0.000 2.757 260 N HA 0.129 4.870 4.740 0.001 0.000 0.296 260 N C -2.334 173.218 175.510 0.070 0.000 1.874 260 N CA -1.094 51.993 53.050 0.062 0.000 0.885 260 N CB 1.551 40.072 38.487 0.055 0.000 1.242 260 N HN 0.074 nan 8.380 nan 0.000 0.488 261 P HA -0.096 nan 4.420 nan 0.000 0.226 261 P C 0.643 177.959 177.300 0.028 0.000 1.146 261 P CA 1.063 64.171 63.100 0.012 0.000 0.773 261 P CB 0.431 32.128 31.700 -0.005 0.000 0.772 262 S N -0.455 115.274 115.700 0.049 0.000 2.527 262 S HA 0.041 4.512 4.470 0.001 0.000 0.222 262 S C 1.164 175.822 174.600 0.095 0.000 0.985 262 S CA 0.003 58.237 58.200 0.057 0.000 0.921 262 S CB -0.504 62.718 63.200 0.037 0.000 0.772 262 S HN 0.098 nan 8.310 nan 0.000 0.529 263 V N 1.613 121.600 119.914 0.121 0.000 2.732 263 V HA 0.550 4.671 4.120 0.001 0.000 0.297 263 V C 0.452 176.658 176.094 0.186 0.000 1.060 263 V CA -1.353 61.025 62.300 0.130 0.000 1.038 263 V CB 0.987 32.876 31.823 0.109 0.000 1.003 263 V HN 0.291 nan 8.190 nan 0.000 0.481 264 S N 3.990 119.764 115.700 0.125 0.000 2.579 264 S HA 0.194 4.664 4.470 0.001 0.000 0.275 264 S C 0.979 175.521 174.600 -0.096 0.000 1.345 264 S CA -0.364 57.873 58.200 0.061 0.000 1.031 264 S CB 0.864 64.091 63.200 0.046 0.000 0.892 264 S HN 0.928 nan 8.310 nan 0.000 0.529 265 L N 1.373 122.345 121.223 -0.419 0.000 1.990 265 L HA -0.177 4.164 4.340 0.001 0.000 0.213 265 L C 2.644 179.405 176.870 -0.181 0.000 1.072 265 L CA 2.485 56.962 54.840 -0.605 0.000 0.755 265 L CB -0.808 40.812 42.059 -0.731 0.000 0.889 265 L HN 1.041 nan 8.230 nan 0.000 0.432 266 K N -0.262 120.085 120.400 -0.089 0.000 2.113 266 K HA -0.252 4.069 4.320 0.001 0.000 0.208 266 K C 1.622 178.330 176.600 0.180 0.000 1.047 266 K CA 2.126 58.442 56.287 0.049 0.000 0.928 266 K CB -0.082 32.379 32.500 -0.065 0.000 0.716 266 K HN 0.354 nan 8.250 nan 0.000 0.446 267 D N 0.221 120.707 120.400 0.144 0.000 2.224 267 D HA -0.087 4.553 4.640 0.001 0.000 0.205 267 D C 1.807 178.223 176.300 0.194 0.000 0.965 267 D CA 0.717 54.845 54.000 0.214 0.000 0.852 267 D CB 0.108 41.002 40.800 0.157 0.000 0.947 267 D HN 0.230 nan 8.370 nan 0.000 0.494 268 I N 0.644 121.290 120.570 0.127 0.000 2.193 268 I HA -0.150 4.020 4.170 0.001 0.000 0.240 268 I C 2.544 178.739 176.117 0.130 0.000 1.084 268 I CA 0.580 61.948 61.300 0.112 0.000 1.365 268 I CB -0.966 37.080 38.000 0.077 0.000 1.064 268 I HN 0.037 nan 8.210 nan 0.000 0.410 269 L N -0.421 120.865 121.223 0.105 0.000 1.989 269 L HA -0.284 4.057 4.340 0.001 0.000 0.211 269 L C 2.772 179.783 176.870 0.234 0.000 1.071 269 L CA 1.886 56.762 54.840 0.059 0.000 0.749 269 L CB -0.997 41.004 42.059 -0.098 0.000 0.890 269 L HN 0.143 nan 8.230 nan 0.000 0.431 270 Y N -0.084 120.365 120.300 0.248 0.000 2.181 270 Y HA -0.258 4.292 4.550 0.001 0.000 0.288 270 Y C 2.945 178.979 175.900 0.224 0.000 1.146 270 Y CA 1.668 59.935 58.100 0.279 0.000 1.164 270 Y CB -0.197 38.437 38.460 0.290 0.000 0.982 270 Y HN 0.079 nan 8.280 nan 0.000 0.515 271 R N -0.045 120.660 120.500 0.342 0.000 2.070 271 R HA -0.197 4.144 4.340 0.001 0.000 0.232 271 R C 2.148 178.545 176.300 0.161 0.000 1.138 271 R CA 1.772 57.998 56.100 0.211 0.000 0.936 271 R CB -0.246 30.156 30.300 0.169 0.000 0.839 271 R HN 0.211 nan 8.270 nan 0.000 0.429 272 Q N -0.241 119.650 119.800 0.153 0.000 2.170 272 Q HA -0.211 4.130 4.340 0.001 0.000 0.203 272 Q C 1.977 178.058 176.000 0.134 0.000 0.976 272 Q CA 1.511 57.389 55.803 0.125 0.000 0.858 272 Q CB -0.461 28.346 28.738 0.115 0.000 0.907 272 Q HN 0.627 nan 8.270 nan 0.000 0.433 273 H N 0.808 119.918 119.070 0.068 0.000 2.333 273 H HA -0.017 4.540 4.556 0.001 0.000 0.302 273 H C 1.016 176.380 175.328 0.060 0.000 1.075 273 H CA 1.069 57.134 56.048 0.028 0.000 1.348 273 H CB 0.451 30.187 29.762 -0.043 0.000 1.393 273 H HN 0.288 nan 8.280 nan 0.000 0.509 274 E N 0.708 120.897 120.200 -0.019 0.000 2.515 274 E HA -0.066 4.284 4.350 0.001 0.000 0.201 274 E C 1.947 178.530 176.600 -0.028 0.000 1.071 274 E CA 0.643 57.012 56.400 -0.051 0.000 0.880 274 E CB 0.059 29.820 29.700 0.102 0.000 0.828 274 E HN 0.692 nan 8.360 nan 0.000 0.540 275 I N -5.056 115.513 120.570 -0.002 0.000 3.956 275 I HA 0.369 4.540 4.170 0.001 0.000 0.333 275 I C 1.184 177.306 176.117 0.008 0.000 1.302 275 I CA 0.440 61.754 61.300 0.024 0.000 1.122 275 I CB 0.754 38.788 38.000 0.056 0.000 1.013 275 I HN 0.029 nan 8.210 nan 0.000 0.405 276 G N 0.937 109.712 108.800 -0.042 0.000 2.234 276 G HA2 -0.066 3.894 3.960 0.001 0.000 0.153 276 G HA3 -0.066 3.894 3.960 0.001 0.000 0.153 276 G C 0.372 175.290 174.900 0.030 0.000 1.013 276 G CA -0.373 44.713 45.100 -0.023 0.000 0.712 276 G HN 0.714 nan 8.290 nan 0.000 0.491 277 G N -0.544 108.286 108.800 0.050 0.000 2.583 277 G HA2 0.649 4.609 3.960 0.001 0.000 0.280 277 G HA3 0.649 4.609 3.960 0.001 0.000 0.280 277 G C -0.132 174.929 174.900 0.269 0.000 1.376 277 G CA -0.706 44.483 45.100 0.149 0.000 1.043 277 G HN 0.580 nan 8.290 nan 0.000 0.538 278 F N -0.992 118.991 119.950 0.055 0.000 2.375 278 F HA 0.565 5.093 4.527 0.001 0.000 0.313 278 F C -0.473 175.172 175.800 -0.258 0.000 1.176 278 F CA -1.016 56.949 58.000 -0.057 0.000 1.142 278 F CB 1.182 40.029 39.000 -0.255 0.000 1.275 278 F HN 0.372 nan 8.300 nan 0.000 0.544 279 Y N 3.847 123.188 120.300 -1.599 0.000 2.356 279 Y HA 0.265 4.815 4.550 0.001 0.000 0.334 279 Y C -0.854 174.236 175.900 -1.349 0.000 0.958 279 Y CA -0.743 56.441 58.100 -1.527 0.000 1.196 279 Y CB 0.484 37.505 38.460 -2.398 0.000 1.137 279 Y HN 0.662 nan 8.280 nan 0.000 0.485 280 Y N 4.457 124.132 120.300 -1.041 0.000 2.470 280 Y HA 0.263 4.814 4.550 0.001 0.000 0.302 280 Y C 1.278 176.776 175.900 -0.669 0.000 1.194 280 Y CA -0.102 57.640 58.100 -0.597 0.000 1.271 280 Y CB 0.257 38.592 38.460 -0.209 0.000 1.092 280 Y HN 0.763 nan 8.280 nan 0.000 0.513 281 G N -0.136 107.966 108.800 -1.165 0.000 2.557 281 G HA2 0.283 4.244 3.960 0.001 0.000 0.302 281 G HA3 0.283 4.244 3.960 0.001 0.000 0.302 281 G C -0.722 174.108 174.900 -0.116 0.000 1.311 281 G CA -0.746 44.025 45.100 -0.549 0.000 1.030 281 G HN 0.154 nan 8.290 nan 0.000 0.509 282 E N -0.637 119.596 120.200 0.054 0.000 2.373 282 E HA 0.420 4.771 4.350 0.001 0.000 0.267 282 E C -0.827 175.912 176.600 0.232 0.000 1.032 282 E CA 0.280 56.730 56.400 0.084 0.000 0.889 282 E CB 1.017 30.731 29.700 0.022 0.000 0.984 282 E HN 0.408 nan 8.360 nan 0.000 0.425 283 F N -0.756 119.200 119.950 0.010 0.000 2.741 283 F HA 0.427 4.955 4.527 0.001 0.000 0.313 283 F C -2.907 172.841 175.800 -0.087 0.000 1.153 283 F CA -2.554 55.434 58.000 -0.019 0.000 0.931 283 F CB 0.699 39.731 39.000 0.052 0.000 1.335 283 F HN 0.096 nan 8.300 nan 0.000 0.460 284 P HA 0.289 nan 4.420 nan 0.000 0.268 284 P C -0.474 176.665 177.300 -0.268 0.000 1.485 284 P CA 0.358 63.312 63.100 -0.243 0.000 1.102 284 P CB 0.172 31.690 31.700 -0.303 0.000 1.501 285 I N 4.211 124.418 120.570 -0.605 0.000 2.471 285 I HA 0.146 4.317 4.170 0.001 0.000 0.286 285 I C 1.081 177.087 176.117 -0.185 0.000 1.079 285 I CA 0.004 61.006 61.300 -0.497 0.000 1.398 285 I CB 0.279 37.909 38.000 -0.616 0.000 1.403 285 I HN 0.299 nan 8.210 nan 0.000 0.530 286 K N 4.833 125.186 120.400 -0.079 0.000 2.464 286 K HA 0.786 5.107 4.320 0.001 0.000 0.253 286 K C -1.035 175.547 176.600 -0.029 0.000 0.933 286 K CA -0.597 55.660 56.287 -0.051 0.000 0.801 286 K CB 2.377 34.854 32.500 -0.039 0.000 1.271 286 K HN 0.655 nan 8.250 nan 0.000 0.430 287 T N -0.151 114.390 114.554 -0.021 0.000 2.932 287 T HA 0.399 4.750 4.350 0.001 0.000 0.318 287 T C -0.928 173.766 174.700 -0.010 0.000 1.265 287 T CA -1.141 60.950 62.100 -0.015 0.000 1.036 287 T CB 1.321 70.173 68.868 -0.027 0.000 1.209 287 T HN 0.506 nan 8.240 nan 0.000 0.484 288 K N 1.549 121.949 120.400 -0.000 0.000 2.336 288 K HA 0.227 4.548 4.320 0.001 0.000 0.262 288 K C 1.181 177.793 176.600 0.020 0.000 0.992 288 K CA -0.499 55.798 56.287 0.017 0.000 0.927 288 K CB 0.179 32.699 32.500 0.033 0.000 0.956 288 K HN 0.655 nan 8.250 nan 0.000 0.495 289 D N 1.613 122.034 120.400 0.034 0.000 2.133 289 D HA -0.197 4.444 4.640 0.001 0.000 0.195 289 D C 1.316 177.655 176.300 0.066 0.000 0.997 289 D CA 1.419 55.444 54.000 0.042 0.000 0.840 289 D CB 0.166 40.992 40.800 0.043 0.000 0.947 289 D HN 0.605 nan 8.370 nan 0.000 0.452 290 K N -0.167 120.284 120.400 0.086 0.000 2.442 290 K HA -0.082 4.238 4.320 0.001 0.000 0.198 290 K C 0.680 177.385 176.600 0.175 0.000 1.044 290 K CA 1.256 57.624 56.287 0.136 0.000 0.948 290 K CB 0.204 32.792 32.500 0.146 0.000 0.762 290 K HN -0.016 nan 8.250 nan 0.000 0.472 291 D N 0.869 121.286 120.400 0.028 0.000 2.440 291 D HA -0.000 4.641 4.640 0.001 0.000 0.216 291 D C 1.006 177.064 176.300 -0.403 0.000 1.150 291 D CA 0.412 54.267 54.000 -0.240 0.000 0.832 291 D CB 0.817 41.488 40.800 -0.215 0.000 0.992 291 D HN 0.373 nan 8.370 nan 0.000 0.502 292 S N 0.606 116.239 115.700 -0.111 0.000 2.465 292 S HA -0.144 4.327 4.470 0.001 0.000 0.241 292 S C 1.905 176.485 174.600 -0.034 0.000 1.000 292 S CA 0.220 58.388 58.200 -0.053 0.000 0.964 292 S CB -0.833 62.389 63.200 0.036 0.000 0.763 292 S HN 0.542 nan 8.310 nan 0.000 0.512 293 W N 1.870 123.219 121.300 0.081 0.000 2.525 293 W HA 0.122 4.783 4.660 0.001 0.000 0.259 293 W C 1.212 177.852 176.519 0.200 0.000 1.253 293 W CA 0.520 57.937 57.345 0.119 0.000 1.262 293 W CB -0.654 28.871 29.460 0.109 0.000 1.122 293 W HN 0.332 nan 8.180 nan 0.000 0.607 294 K N 0.979 121.028 120.400 -0.586 0.000 2.057 294 K HA -0.089 4.232 4.320 0.001 0.000 0.206 294 K C 2.179 178.823 176.600 0.073 0.000 1.050 294 K CA 2.203 58.256 56.287 -0.389 0.000 0.935 294 K CB -0.702 31.426 32.500 -0.620 0.000 0.715 294 K HN -0.071 nan 8.250 nan 0.000 0.439 295 T N 2.100 116.724 114.554 0.117 0.000 2.594 295 T HA -0.305 4.045 4.350 0.001 0.000 0.266 295 T C 1.771 176.563 174.700 0.153 0.000 1.070 295 T CA 1.947 64.151 62.100 0.173 0.000 1.166 295 T CB -0.301 68.606 68.868 0.064 0.000 0.862 295 T HN 0.308 nan 8.240 nan 0.000 0.436 296 K N 0.143 120.581 120.400 0.064 0.000 2.015 296 K HA -0.212 4.108 4.320 0.001 0.000 0.216 296 K C 2.153 178.764 176.600 0.020 0.000 1.052 296 K CA 2.091 58.366 56.287 -0.021 0.000 0.937 296 K CB -0.474 31.907 32.500 -0.198 0.000 0.719 296 K HN 0.521 nan 8.250 nan 0.000 0.446 297 Y N -0.926 119.523 120.300 0.247 0.000 2.293 297 Y HA -0.183 4.367 4.550 0.001 0.000 0.291 297 Y C 2.290 178.277 175.900 0.146 0.000 1.137 297 Y CA 1.116 59.345 58.100 0.216 0.000 1.202 297 Y CB -0.404 38.183 38.460 0.211 0.000 0.990 297 Y HN 0.140 nan 8.280 nan 0.000 0.537 298 Y N 0.360 120.839 120.300 0.298 0.000 2.224 298 Y HA -0.207 4.344 4.550 0.001 0.000 0.289 298 Y C 2.350 178.356 175.900 0.176 0.000 1.146 298 Y CA 1.139 59.394 58.100 0.259 0.000 1.182 298 Y CB -0.348 38.223 38.460 0.184 0.000 0.983 298 Y HN 0.018 nan 8.280 nan 0.000 0.524 299 R N -0.408 120.242 120.500 0.250 0.000 2.093 299 R HA -0.136 4.205 4.340 0.001 0.000 0.224 299 R C 2.189 178.524 176.300 0.058 0.000 1.101 299 R CA 1.233 57.404 56.100 0.118 0.000 0.979 299 R CB -0.274 30.072 30.300 0.076 0.000 0.877 299 R HN 0.418 nan 8.270 nan 0.000 0.441 300 E N 1.668 121.898 120.200 0.050 0.000 2.038 300 E HA -0.225 4.126 4.350 0.001 0.000 0.195 300 E C 1.617 178.131 176.600 -0.143 0.000 1.000 300 E CA 1.480 57.815 56.400 -0.110 0.000 0.803 300 E CB 0.135 29.746 29.700 -0.148 0.000 0.750 300 E HN 0.157 nan 8.360 nan 0.000 0.448 301 K N 0.156 120.564 120.400 0.014 0.000 2.113 301 K HA -0.180 4.140 4.320 0.001 0.000 0.208 301 K C 2.215 178.725 176.600 -0.150 0.000 1.047 301 K CA 1.663 57.922 56.287 -0.046 0.000 0.928 301 K CB -0.220 32.485 32.500 0.342 0.000 0.716 301 K HN 0.304 nan 8.250 nan 0.000 0.446 302 I N 0.750 121.332 120.570 0.021 0.000 2.252 302 I HA -0.176 3.995 4.170 0.001 0.000 0.245 302 I C 1.268 177.310 176.117 -0.124 0.000 1.102 302 I CA 0.549 61.844 61.300 -0.007 0.000 1.385 302 I CB -0.081 37.939 38.000 0.033 0.000 1.064 302 I HN -0.092 nan 8.210 nan 0.000 0.414 306 E N 0.679 120.826 120.200 -0.088 0.000 2.299 306 E HA -0.190 4.161 4.350 0.001 0.000 0.193 306 E C 1.682 178.384 176.600 0.171 0.000 0.998 306 E CA 0.826 57.257 56.400 0.052 0.000 0.851 306 E CB 0.391 30.096 29.700 0.008 0.000 0.795 306 E HN 0.257 nan 8.360 nan 0.000 0.492 307 Q N -0.728 119.178 119.800 0.176 0.000 2.311 307 Q HA -0.040 4.301 4.340 0.001 0.000 0.203 307 Q C 1.245 177.588 176.000 0.572 0.000 0.954 307 Q CA 0.807 56.834 55.803 0.374 0.000 0.885 307 Q CB -0.128 28.836 28.738 0.377 0.000 0.963 307 Q HN 0.368 nan 8.270 nan 0.000 0.471 308 F N -1.209 118.875 119.950 0.224 0.000 2.473 308 F HA 0.005 4.532 4.527 0.001 0.000 0.294 308 F C 1.590 177.425 175.800 0.059 0.000 1.103 308 F CA 0.477 58.507 58.000 0.050 0.000 1.442 308 F CB -0.011 38.771 39.000 -0.364 0.000 1.097 308 F HN 0.175 nan 8.300 nan 0.000 0.547 309 Y N 0.728 121.082 120.300 0.090 0.000 2.439 309 Y HA -0.079 4.472 4.550 0.001 0.000 0.292 309 Y C 2.569 178.426 175.900 -0.071 0.000 1.130 309 Y CA 1.441 59.532 58.100 -0.015 0.000 1.254 309 Y CB -0.287 38.191 38.460 0.030 0.000 1.000 309 Y HN 0.020 nan 8.280 nan 0.000 0.554 310 R N -0.879 119.658 120.500 0.062 0.000 2.062 310 R HA -0.218 4.123 4.340 0.001 0.000 0.229 310 R C 2.161 178.285 176.300 -0.294 0.000 1.128 310 R CA 1.698 57.804 56.100 0.009 0.000 0.960 310 R CB -0.889 29.573 30.300 0.270 0.000 0.855 310 R HN 0.514 nan 8.270 nan 0.000 0.432 311 Y N 0.280 120.168 120.300 -0.687 0.000 2.403 311 Y HA -0.151 4.400 4.550 0.001 0.000 0.291 311 Y C 1.527 176.919 175.900 -0.846 0.000 1.143 311 Y CA 1.296 58.657 58.100 -1.231 0.000 1.257 311 Y CB 0.117 37.962 38.460 -1.026 0.000 0.984 311 Y HN -0.094 nan 8.280 nan 0.000 0.550 312 V N 0.226 119.695 119.914 -0.742 0.000 2.446 312 V HA -0.199 3.922 4.120 0.001 0.000 0.244 312 V C 2.253 178.066 176.094 -0.469 0.000 1.039 312 V CA 1.660 63.554 62.300 -0.677 0.000 1.045 312 V CB -0.450 31.000 31.823 -0.622 0.000 0.681 312 V HN 0.335 nan 8.190 nan 0.000 0.459 313 Q N 0.257 119.756 119.800 -0.503 0.000 2.084 313 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 313 Q C 2.035 177.874 176.000 -0.267 0.000 0.978 313 Q CA 1.434 57.024 55.803 -0.354 0.000 0.844 313 Q CB -0.286 28.252 28.738 -0.332 0.000 0.898 313 Q HN 0.682 nan 8.270 nan 0.000 0.426 314 E N 0.059 120.076 120.200 -0.305 0.000 2.511 314 E HA -0.048 4.303 4.350 0.001 0.000 0.196 314 E C 0.350 176.763 176.600 -0.311 0.000 1.066 314 E CA 0.226 56.490 56.400 -0.227 0.000 0.871 314 E CB 0.121 29.759 29.700 -0.103 0.000 0.863 314 E HN 0.343 nan 8.360 nan 0.000 0.520 315 N N -0.361 118.066 118.700 -0.455 0.000 2.118 315 N HA -0.006 4.735 4.740 0.001 0.000 0.226 315 N C 1.102 176.398 175.510 -0.355 0.000 1.305 315 N CA -0.159 52.633 53.050 -0.429 0.000 0.890 315 N CB 0.547 38.580 38.487 -0.757 0.000 1.118 315 N HN -0.039 nan 8.380 nan 0.000 0.511 316 R N 1.129 121.441 120.500 -0.313 0.000 2.276 316 R HA 0.212 4.553 4.340 0.001 0.000 0.203 316 R C 1.282 177.318 176.300 -0.441 0.000 1.017 316 R CA 0.846 56.635 56.100 -0.517 0.000 1.010 316 R CB -0.133 30.052 30.300 -0.191 0.000 0.900 316 R HN 0.103 nan 8.270 nan 0.000 0.469 317 A N 1.231 123.878 122.820 -0.288 0.000 2.032 317 A HA -0.144 4.176 4.320 0.001 0.000 0.221 317 A C 0.181 177.629 177.584 -0.227 0.000 1.165 317 A CA 1.662 53.575 52.037 -0.206 0.000 0.645 317 A CB -0.194 18.721 19.000 -0.143 0.000 0.807 317 A HN 0.529 nan 8.150 nan 0.000 0.453 318 D N -2.307 117.916 120.400 -0.295 0.000 2.624 318 D HA 0.466 5.106 4.640 0.001 0.000 0.257 318 D C 0.755 176.798 176.300 -0.429 0.000 1.167 318 D CA 0.141 53.983 54.000 -0.264 0.000 1.086 318 D CB -0.242 40.451 40.800 -0.178 0.000 1.210 318 D HN 0.009 nan 8.370 nan 0.000 0.631 319 G N -0.420 108.201 108.800 -0.298 0.000 3.709 319 G HA2 0.228 4.189 3.960 0.001 0.000 0.272 319 G HA3 0.228 4.189 3.960 0.001 0.000 0.272 319 G C -0.744 174.047 174.900 -0.181 0.000 1.259 319 G CA -0.432 44.486 45.100 -0.303 0.000 1.512 319 G HN 0.406 nan 8.290 nan 0.000 0.625 320 Y N -1.038 119.220 120.300 -0.070 0.000 2.987 320 Y HA -0.288 4.262 4.550 0.001 0.000 0.177 320 Y C 1.698 177.608 175.900 0.016 0.000 1.560 320 Y CA 0.420 58.467 58.100 -0.088 0.000 0.893 320 Y CB -2.386 36.058 38.460 -0.027 0.000 1.372 320 Y HN 0.516 nan 8.280 nan 0.000 0.397 321 Q N -0.568 119.269 119.800 0.061 0.000 2.096 321 Q HA -0.036 4.305 4.340 0.001 0.000 0.197 321 Q C 0.725 176.810 176.000 0.141 0.000 0.964 321 Q CA 1.359 57.212 55.803 0.084 0.000 0.838 321 Q CB 0.116 28.870 28.738 0.027 0.000 0.906 321 Q HN 0.564 nan 8.270 nan 0.000 0.444 322 T N 4.682 119.323 114.554 0.145 0.000 2.799 322 T HA 0.131 4.482 4.350 0.001 0.000 0.296 322 T C -2.278 172.642 174.700 0.366 0.000 0.947 322 T CA -0.957 61.273 62.100 0.216 0.000 1.141 322 T CB 0.763 69.753 68.868 0.203 0.000 0.891 322 T HN 0.118 nan 8.240 nan 0.000 0.533 323 P HA -0.029 nan 4.420 nan 0.000 0.276 323 P C 0.985 178.485 177.300 0.334 0.000 1.230 323 P CA -0.689 62.610 63.100 0.331 0.000 0.776 323 P CB 0.870 32.709 31.700 0.232 0.000 0.888 324 W N 4.819 126.071 121.300 -0.081 0.000 2.305 324 W HA -0.264 4.397 4.660 0.001 0.000 0.308 324 W C 1.611 178.156 176.519 0.043 0.000 1.226 324 W CA 2.726 59.843 57.345 -0.380 0.000 1.253 324 W CB -1.179 27.938 29.460 -0.572 0.000 1.146 324 W HN 0.480 nan 8.180 nan 0.000 0.507 325 S N 0.564 116.291 115.700 0.044 0.000 2.383 325 S HA -0.218 4.253 4.470 0.001 0.000 0.229 325 S C 1.780 176.332 174.600 -0.080 0.000 1.030 325 S CA 1.941 60.097 58.200 -0.073 0.000 1.002 325 S CB -0.947 62.302 63.200 0.081 0.000 0.829 325 S HN 0.127 nan 8.310 nan 0.000 0.467 326 V N -0.184 119.755 119.914 0.041 0.000 2.446 326 V HA 0.013 4.133 4.120 0.001 0.000 0.244 326 V C 2.134 178.277 176.094 0.082 0.000 1.039 326 V CA 1.367 63.704 62.300 0.063 0.000 1.045 326 V CB -1.088 30.803 31.823 0.113 0.000 0.681 326 V HN 0.721 nan 8.190 nan 0.000 0.459 327 W N 0.546 121.824 121.300 -0.037 0.000 2.335 327 W HA -0.207 4.453 4.660 0.001 0.000 0.311 327 W C 2.220 178.674 176.519 -0.108 0.000 1.213 327 W CA 1.772 59.105 57.345 -0.019 0.000 1.274 327 W CB -0.192 29.328 29.460 0.100 0.000 1.148 327 W HN 0.142 nan 8.180 nan 0.000 0.498 328 L N 1.214 122.387 121.223 -0.083 0.000 2.261 328 L HA -0.250 4.090 4.340 0.001 0.000 0.216 328 L C 2.306 178.993 176.870 -0.306 0.000 1.114 328 L CA 1.672 56.288 54.840 -0.373 0.000 0.777 328 L CB -0.485 41.121 42.059 -0.755 0.000 0.910 328 L HN 0.074 nan 8.230 nan 0.000 0.440 329 K N -0.711 119.561 120.400 -0.213 0.000 2.076 329 K HA -0.086 4.235 4.320 0.001 0.000 0.204 329 K C 2.043 178.535 176.600 -0.180 0.000 1.051 329 K CA 1.481 57.675 56.287 -0.155 0.000 0.949 329 K CB 0.085 32.531 32.500 -0.091 0.000 0.726 329 K HN 0.414 nan 8.250 nan 0.000 0.443 330 S N -0.466 115.116 115.700 -0.196 0.000 2.558 330 S HA -0.009 4.462 4.470 0.001 0.000 0.217 330 S C 0.228 174.552 174.600 -0.459 0.000 0.975 330 S CA 0.208 58.270 58.200 -0.230 0.000 0.912 330 S CB -0.090 63.034 63.200 -0.126 0.000 0.776 330 S HN 0.242 nan 8.310 nan 0.000 0.526 331 H N 2.125 120.806 119.070 -0.649 0.000 2.439 331 H HA 0.445 5.001 4.556 0.001 0.000 0.230 331 H C -2.797 172.228 175.328 -0.505 0.000 1.420 331 H CA -1.836 53.759 56.048 -0.755 0.000 1.305 331 H CB 0.555 29.319 29.762 -1.664 0.000 1.667 331 H HN 0.330 nan 8.280 nan 0.000 0.515 332 P HA 0.199 nan 4.420 nan 0.000 0.272 332 P C -0.021 177.225 177.300 -0.091 0.000 1.230 332 P CA -0.291 62.716 63.100 -0.156 0.000 0.788 332 P CB 1.300 32.924 31.700 -0.126 0.000 0.949 333 A N 2.348 125.135 122.820 -0.054 0.000 2.279 333 A HA 0.522 4.843 4.320 0.001 0.000 0.303 333 A C 0.229 177.791 177.584 -0.037 0.000 1.108 333 A CA -0.536 51.487 52.037 -0.023 0.000 0.830 333 A CB 0.341 19.329 19.000 -0.021 0.000 1.106 333 A HN 0.591 nan 8.150 nan 0.000 0.493 334 K N 1.171 121.556 120.400 -0.025 0.000 2.221 334 K HA 0.721 5.042 4.320 0.001 0.000 0.258 334 K C -0.164 176.426 176.600 -0.017 0.000 0.944 334 K CA -0.324 55.952 56.287 -0.019 0.000 0.823 334 K CB 1.819 34.311 32.500 -0.013 0.000 1.113 334 K HN 0.744 nan 8.250 nan 0.000 0.431 335 A N 4.023 126.842 122.820 -0.000 0.000 2.561 335 A HA 0.342 4.663 4.320 0.001 0.000 0.234 335 A C -0.318 177.271 177.584 0.009 0.000 1.055 335 A CA 0.180 52.227 52.037 0.016 0.000 0.756 335 A CB -0.243 18.799 19.000 0.070 0.000 0.986 335 A HN 0.763 nan 8.150 nan 0.000 0.505 336 L N 0.000 121.226 121.223 0.005 0.000 2.949 336 L HA 0.000 4.341 4.340 0.001 0.000 0.249 336 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 336 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502