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 1hvy_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKMEMAV 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.323 177.300 0.038 0.000 1.155 26 P CA 0.000 63.116 63.100 0.027 0.000 0.800 26 P CB 0.000 31.715 31.700 0.024 0.000 0.726 27 P HA -0.048 nan 4.420 nan 0.000 0.258 27 P C 0.171 177.528 177.300 0.096 0.000 1.172 27 P CA 0.377 63.516 63.100 0.065 0.000 0.762 27 P CB 0.258 31.987 31.700 0.048 0.000 0.764 28 H N 1.973 121.050 119.070 0.011 0.000 2.928 28 H HA 0.020 5.103 4.556 0.878 0.000 0.338 28 H C 1.698 177.052 175.328 0.044 0.000 1.047 28 H CA 1.112 57.152 56.048 -0.013 0.000 1.435 28 H CB 0.865 30.574 29.762 -0.088 0.000 1.428 28 H HN 0.632 nan 8.280 nan 0.000 0.590 29 G N 3.603 112.542 108.800 0.231 0.000 2.432 29 G HA2 -0.266 4.222 3.960 0.880 0.000 0.219 29 G HA3 -0.266 4.222 3.960 0.880 0.000 0.219 29 G C 1.359 176.643 174.900 0.640 0.000 1.135 29 G CA 0.718 46.108 45.100 0.484 0.000 0.767 29 G HN 0.777 nan 8.290 nan 0.000 0.550 30 E N -0.035 120.543 120.200 0.631 0.000 2.265 30 E HA -0.002 4.876 4.350 0.880 0.000 0.196 30 E C 2.307 179.087 176.600 0.301 0.000 0.996 30 E CA 0.119 56.766 56.400 0.411 0.000 0.832 30 E CB -0.193 29.468 29.700 -0.065 0.000 0.756 30 E HN 0.468 nan 8.360 nan 0.000 0.491 31 L N 0.520 121.868 121.223 0.209 0.000 2.265 31 L HA -0.216 4.652 4.340 0.880 0.000 0.215 31 L C 2.394 179.352 176.870 0.147 0.000 1.117 31 L CA 1.019 55.937 54.840 0.130 0.000 0.782 31 L CB -0.328 41.783 42.059 0.088 0.000 0.914 31 L HN 0.263 nan 8.230 nan 0.000 0.441 32 Q N -0.997 118.922 119.800 0.198 0.000 2.049 32 Q HA -0.239 4.629 4.340 0.880 0.000 0.198 32 Q C 2.108 178.233 176.000 0.208 0.000 0.971 32 Q CA 1.796 57.675 55.803 0.127 0.000 0.833 32 Q CB -0.312 28.422 28.738 -0.007 0.000 0.896 32 Q HN 0.491 nan 8.270 nan 0.000 0.434 33 Y N 1.450 121.914 120.300 0.274 0.000 2.181 33 Y HA -0.199 4.875 4.550 0.875 0.000 0.288 33 Y C 1.796 177.789 175.900 0.155 0.000 1.146 33 Y CA 1.293 59.550 58.100 0.262 0.000 1.164 33 Y CB -0.097 38.546 38.460 0.305 0.000 0.982 33 Y HN -0.009 nan 8.280 nan 0.000 0.515 34 L N -0.435 120.887 121.223 0.164 0.000 2.093 34 L HA -0.117 4.751 4.340 0.880 0.000 0.208 34 L C 2.723 179.571 176.870 -0.036 0.000 1.085 34 L CA 1.176 56.033 54.840 0.028 0.000 0.755 34 L CB -1.146 40.971 42.059 0.097 0.000 0.904 34 L HN 0.408 nan 8.230 nan 0.000 0.435 35 G N -0.852 107.951 108.800 0.005 0.000 2.408 35 G HA2 -0.215 4.273 3.960 0.880 0.000 0.217 35 G HA3 -0.215 4.273 3.960 0.880 0.000 0.217 35 G C 1.509 176.402 174.900 -0.012 0.000 1.150 35 G CA 0.202 45.302 45.100 -0.001 0.000 0.776 35 G HN 0.388 nan 8.290 nan 0.000 0.542 36 Q N -0.345 119.425 119.800 -0.050 0.000 2.167 36 Q HA -0.006 4.862 4.340 0.880 0.000 0.202 36 Q C 2.532 178.490 176.000 -0.069 0.000 0.970 36 Q CA 0.590 56.364 55.803 -0.049 0.000 0.855 36 Q CB -0.095 28.602 28.738 -0.068 0.000 0.911 36 Q HN 0.376 nan 8.270 nan 0.000 0.438 37 I N 1.026 121.485 120.570 -0.185 0.000 2.252 37 I HA -0.232 4.466 4.170 0.880 0.000 0.245 37 I C 2.225 178.306 176.117 -0.061 0.000 1.102 37 I CA 1.443 62.645 61.300 -0.163 0.000 1.385 37 I CB -1.048 36.814 38.000 -0.229 0.000 1.064 37 I HN 0.302 nan 8.210 nan 0.000 0.414 38 Q N -0.299 119.481 119.800 -0.034 0.000 2.002 38 Q HA -0.283 4.585 4.340 0.880 0.000 0.204 38 Q C 2.283 178.291 176.000 0.014 0.000 0.988 38 Q CA 2.113 57.914 55.803 -0.004 0.000 0.843 38 Q CB -0.425 28.320 28.738 0.011 0.000 0.908 38 Q HN 0.527 nan 8.270 nan 0.000 0.420 39 H N 0.671 119.713 119.070 -0.046 0.000 2.289 39 H HA -0.151 4.934 4.556 0.881 0.000 0.296 39 H C 1.791 177.100 175.328 -0.032 0.000 1.091 39 H CA 2.125 58.151 56.048 -0.037 0.000 1.274 39 H CB -0.219 29.517 29.762 -0.042 0.000 1.364 39 H HN 0.187 nan 8.280 nan 0.000 0.490 40 I N -0.201 120.327 120.570 -0.070 0.000 2.286 40 I HA -0.248 4.450 4.170 0.880 0.000 0.248 40 I C 2.299 178.351 176.117 -0.108 0.000 1.115 40 I CA 0.992 62.228 61.300 -0.108 0.000 1.392 40 I CB -0.264 37.720 38.000 -0.026 0.000 1.065 40 I HN 0.280 nan 8.210 nan 0.000 0.418 41 L N 0.270 121.449 121.223 -0.073 0.000 2.093 41 L HA -0.121 4.747 4.340 0.880 0.000 0.208 41 L C 1.927 178.754 176.870 -0.071 0.000 1.085 41 L CA 0.755 55.564 54.840 -0.053 0.000 0.755 41 L CB -0.359 41.683 42.059 -0.029 0.000 0.904 41 L HN 0.267 nan 8.230 nan 0.000 0.435 45 V N -1.074 118.818 119.914 -0.038 0.000 2.581 45 V HA 0.888 5.536 4.120 0.880 0.000 0.303 45 V C 0.361 176.438 176.094 -0.029 0.000 1.041 45 V CA -1.382 60.900 62.300 -0.030 0.000 0.907 45 V CB 1.552 33.362 31.823 -0.021 0.000 0.994 45 V HN 0.926 nan 8.190 nan 0.000 0.442 46 R N 3.106 123.589 120.500 -0.028 0.000 2.538 46 R HA 0.329 5.197 4.340 0.880 0.000 0.282 46 R C -0.302 175.978 176.300 -0.033 0.000 1.009 46 R CA 0.711 56.794 56.100 -0.028 0.000 1.063 46 R CB -0.087 30.200 30.300 -0.021 0.000 0.945 46 R HN 0.986 nan 8.270 nan 0.000 0.414 47 K N 3.509 123.883 120.400 -0.044 0.000 2.615 47 K HA 0.214 5.062 4.320 0.880 0.000 0.249 47 K C -1.259 175.306 176.600 -0.059 0.000 0.977 47 K CA -0.766 55.490 56.287 -0.052 0.000 0.833 47 K CB 0.935 33.396 32.500 -0.064 0.000 1.208 47 K HN 0.574 nan 8.250 nan 0.000 0.443 48 D N 2.285 122.662 120.400 -0.038 0.000 2.362 48 D HA 0.039 5.207 4.640 0.880 0.000 0.238 48 D C -0.236 176.043 176.300 -0.035 0.000 1.212 48 D CA 0.904 54.890 54.000 -0.023 0.000 0.902 48 D CB 0.679 41.473 40.800 -0.010 0.000 1.180 48 D HN 0.640 nan 8.370 nan 0.000 0.445 49 D N -1.481 118.916 120.400 -0.006 0.000 2.596 49 D HA 0.127 5.295 4.640 0.880 0.000 0.262 49 D C 0.633 176.959 176.300 0.045 0.000 1.210 49 D CA -0.722 53.277 54.000 -0.001 0.000 0.873 49 D CB 1.354 42.145 40.800 -0.016 0.000 1.408 49 D HN 0.300 nan 8.370 nan 0.000 0.441 50 R N -0.253 120.281 120.500 0.057 0.000 2.133 50 R HA -0.203 4.665 4.340 0.880 0.000 0.247 50 R C 1.817 178.170 176.300 0.088 0.000 1.151 50 R CA 2.768 58.914 56.100 0.076 0.000 0.971 50 R CB -0.664 29.697 30.300 0.101 0.000 0.866 50 R HN 0.665 nan 8.270 nan 0.000 0.447 51 T N -3.597 111.021 114.554 0.107 0.000 3.085 51 T HA 0.132 5.010 4.350 0.880 0.000 0.263 51 T C 1.377 176.114 174.700 0.063 0.000 1.127 51 T CA 0.788 62.938 62.100 0.084 0.000 1.103 51 T CB 0.180 69.080 68.868 0.053 0.000 0.921 51 T HN 0.515 nan 8.240 nan 0.000 0.510 52 G N 0.291 109.132 108.800 0.068 0.000 2.162 52 G HA2 -0.320 4.168 3.960 0.880 0.000 0.260 52 G HA3 -0.320 4.168 3.960 0.880 0.000 0.260 52 G C 0.889 175.822 174.900 0.054 0.000 0.976 52 G CA 0.740 45.869 45.100 0.050 0.000 0.655 52 G HN 0.551 nan 8.290 nan 0.000 0.533 53 T N 0.059 114.664 114.554 0.085 0.000 2.896 53 T HA 0.418 5.296 4.350 0.880 0.000 0.263 53 T C 1.580 176.346 174.700 0.111 0.000 1.050 53 T CA 1.957 64.114 62.100 0.094 0.000 1.140 53 T CB -0.196 68.734 68.868 0.103 0.000 0.877 53 T HN 2.202 nan 8.240 nan 0.000 0.457 54 G N 1.223 110.095 108.800 0.119 0.000 2.788 54 G HA2 0.178 4.666 3.960 0.880 0.000 0.686 54 G HA3 0.178 4.666 3.960 0.880 0.000 0.686 54 G C -0.260 174.651 174.900 0.018 0.000 1.147 54 G CA -0.513 44.616 45.100 0.049 0.000 0.755 54 G HN 0.772 nan 8.290 nan 0.000 0.634 55 T N -1.390 113.121 114.554 -0.071 0.000 2.816 55 T HA 0.749 5.627 4.350 0.880 0.000 0.299 55 T C -1.130 173.523 174.700 -0.078 0.000 1.230 55 T CA -0.939 61.077 62.100 -0.140 0.000 1.007 55 T CB 2.144 70.816 68.868 -0.327 0.000 1.289 55 T HN 1.382 nan 8.240 nan 0.000 0.508 56 L N 2.057 123.245 121.223 -0.059 0.000 2.296 56 L HA 0.779 5.647 4.340 0.880 0.000 0.286 56 L C 0.059 176.920 176.870 -0.016 0.000 1.023 56 L CA 0.105 54.925 54.840 -0.034 0.000 0.812 56 L CB 1.540 43.583 42.059 -0.026 0.000 1.223 56 L HN 0.977 nan 8.230 nan 0.000 0.421 57 S N 2.950 118.645 115.700 -0.008 0.000 2.568 57 S HA 0.931 5.929 4.470 0.880 0.000 0.293 57 S C -1.406 173.223 174.600 0.048 0.000 1.089 57 S CA -0.485 57.736 58.200 0.035 0.000 0.945 57 S CB 1.573 64.787 63.200 0.024 0.000 1.077 57 S HN 0.288 nan 8.310 nan 0.000 0.485 58 V N 3.693 123.664 119.914 0.095 0.000 2.808 58 V HA 0.507 5.155 4.120 0.880 0.000 0.308 58 V C -1.259 174.944 176.094 0.181 0.000 1.099 58 V CA -0.735 61.639 62.300 0.124 0.000 0.920 58 V CB 1.796 33.696 31.823 0.129 0.000 1.014 58 V HN 0.891 nan 8.190 nan 0.000 0.425 59 F N 3.485 123.448 119.950 0.020 0.000 2.411 59 F HA 0.728 5.811 4.527 0.926 0.000 0.352 59 F C 0.604 176.399 175.800 -0.008 0.000 1.123 59 F CA 0.635 58.639 58.000 0.006 0.000 1.044 59 F CB 1.414 40.418 39.000 0.008 0.000 1.135 59 F HN 0.862 nan 8.300 nan 0.000 0.461 60 G N 7.048 115.498 108.800 -0.582 0.000 3.405 60 G HA2 -0.117 4.371 3.960 0.880 0.000 0.676 60 G HA3 -0.117 4.371 3.960 0.880 0.000 0.676 60 G C -1.263 173.476 174.900 -0.268 0.000 1.039 60 G CA -0.400 44.411 45.100 -0.480 0.000 0.855 60 G HN 0.728 nan 8.290 nan 0.000 0.443 61 M N 1.211 120.637 119.600 -0.291 0.000 2.622 61 M HA 0.680 5.688 4.480 0.880 0.000 0.276 61 M C -0.437 175.703 176.300 -0.266 0.000 1.265 61 M CA -0.826 54.333 55.300 -0.235 0.000 0.850 61 M CB 2.879 35.365 32.600 -0.190 0.000 1.720 61 M HN 0.626 nan 8.290 nan 0.000 0.465 62 Q N 0.909 120.575 119.800 -0.223 0.000 2.320 62 Q HA 0.818 5.686 4.340 0.880 0.000 0.272 62 Q C -2.277 173.602 176.000 -0.202 0.000 1.023 62 Q CA -0.529 55.137 55.803 -0.228 0.000 0.855 62 Q CB 2.955 31.569 28.738 -0.208 0.000 1.367 62 Q HN 0.877 nan 8.270 nan 0.000 0.406 63 A N 3.233 125.920 122.820 -0.221 0.000 2.449 63 A HA 0.755 5.603 4.320 0.880 0.000 0.302 63 A C -1.621 175.694 177.584 -0.448 0.000 1.048 63 A CA -0.678 51.170 52.037 -0.315 0.000 0.708 63 A CB 1.927 20.759 19.000 -0.279 0.000 1.274 63 A HN 0.699 nan 8.150 nan 0.000 0.410 64 R N 1.717 121.925 120.500 -0.488 0.000 2.310 64 R HA 0.553 5.421 4.340 0.880 0.000 0.324 64 R C -1.941 174.104 176.300 -0.425 0.000 0.955 64 R CA -0.311 55.565 56.100 -0.374 0.000 0.830 64 R CB 0.697 30.870 30.300 -0.211 0.000 1.154 64 R HN 0.691 nan 8.270 nan 0.000 0.458 65 Y N 1.984 122.295 120.300 0.017 0.000 2.342 65 Y HA 0.206 5.280 4.550 0.873 0.000 0.338 65 Y C 0.632 176.573 175.900 0.068 0.000 0.965 65 Y CA -0.337 57.814 58.100 0.085 0.000 1.159 65 Y CB 1.982 40.520 38.460 0.130 0.000 1.157 65 Y HN 0.500 nan 8.280 nan 0.000 0.486 66 S N 3.593 119.399 115.700 0.178 0.000 2.560 66 S HA 0.210 5.208 4.470 0.880 0.000 0.284 66 S C 0.503 175.172 174.600 0.115 0.000 1.327 66 S CA -0.220 58.055 58.200 0.124 0.000 1.055 66 S CB 0.273 63.535 63.200 0.103 0.000 0.868 66 S HN 0.762 nan 8.310 nan 0.000 0.506 67 L N 4.339 125.628 121.223 0.110 0.000 2.857 67 L HA 0.314 5.182 4.340 0.880 0.000 0.249 67 L C 0.549 177.498 176.870 0.131 0.000 1.172 67 L CA -0.152 54.773 54.840 0.141 0.000 0.980 67 L CB 0.023 42.162 42.059 0.133 0.000 1.299 67 L HN 0.488 nan 8.230 nan 0.000 0.535 68 R N 1.518 122.076 120.500 0.096 0.000 2.248 68 R HA 0.117 4.985 4.340 0.880 0.000 0.337 68 R C -0.381 175.983 176.300 0.107 0.000 1.085 68 R CA -0.296 55.852 56.100 0.080 0.000 0.934 68 R CB 0.174 30.509 30.300 0.059 0.000 1.034 68 R HN 0.086 nan 8.270 nan 0.000 0.465 69 D N 1.710 122.189 120.400 0.133 0.000 2.945 69 D HA -0.189 4.979 4.640 0.880 0.000 0.225 69 D C -0.300 176.086 176.300 0.144 0.000 1.158 69 D CA 1.860 55.939 54.000 0.133 0.000 0.805 69 D CB -0.598 40.255 40.800 0.089 0.000 1.098 69 D HN 0.849 nan 8.370 nan 0.000 0.426 70 E N -1.188 119.124 120.200 0.187 0.000 2.396 70 E HA 0.513 5.391 4.350 0.880 0.000 0.280 70 E C -1.515 175.162 176.600 0.128 0.000 1.065 70 E CA -0.987 55.503 56.400 0.150 0.000 0.831 70 E CB 1.212 31.000 29.700 0.148 0.000 1.272 70 E HN -0.055 nan 8.360 nan 0.000 0.443 71 F N 2.747 122.577 119.950 -0.199 0.000 2.507 71 F HA 0.442 5.501 4.527 0.885 0.000 0.328 71 F C -2.256 173.100 175.800 -0.741 0.000 1.136 71 F CA -2.521 55.235 58.000 -0.406 0.000 0.930 71 F CB 2.320 40.986 39.000 -0.555 0.000 1.166 71 F HN 0.235 nan 8.300 nan 0.000 0.436 72 P HA 0.020 nan 4.420 nan 0.000 0.231 72 P C -0.691 176.046 177.300 -0.939 0.000 1.756 72 P CA 0.134 62.234 63.100 -1.667 0.000 0.990 72 P CB 0.044 31.104 31.700 -1.066 0.000 1.973 73 L N 2.413 123.367 121.223 -0.449 0.000 2.255 73 L HA 0.227 5.095 4.340 0.880 0.000 0.289 73 L C 0.192 177.243 176.870 0.302 0.000 1.046 73 L CA -0.775 54.024 54.840 -0.069 0.000 0.816 73 L CB 0.306 42.228 42.059 -0.229 0.000 1.197 73 L HN 0.042 nan 8.230 nan 0.000 0.427 74 L N 4.434 125.812 121.223 0.258 0.000 2.559 74 L HA 0.036 4.903 4.340 0.880 0.000 0.282 74 L C 1.313 178.420 176.870 0.394 0.000 1.232 74 L CA 0.661 55.704 54.840 0.338 0.000 0.885 74 L CB 0.224 42.305 42.059 0.036 0.000 1.131 74 L HN 0.833 nan 8.230 nan 0.000 0.498 75 T N -4.449 110.277 114.554 0.286 0.000 3.001 75 T HA -0.044 4.833 4.350 0.880 0.000 0.251 75 T C 1.417 176.221 174.700 0.174 0.000 1.040 75 T CA 0.376 62.596 62.100 0.200 0.000 0.985 75 T CB -0.084 68.860 68.868 0.125 0.000 1.011 75 T HN 0.723 nan 8.240 nan 0.000 0.509 76 T N 0.590 115.216 114.554 0.119 0.000 3.163 76 T HA 0.157 5.035 4.350 0.880 0.000 0.260 76 T C 0.409 175.148 174.700 0.065 0.000 1.156 76 T CA 0.076 62.206 62.100 0.050 0.000 1.072 76 T CB -0.662 68.188 68.868 -0.030 0.000 0.937 76 T HN 0.842 nan 8.240 nan 0.000 0.528 77 K N -0.314 120.154 120.400 0.112 0.000 2.587 77 K HA 0.408 5.256 4.320 0.880 0.000 0.276 77 K C -1.356 175.324 176.600 0.134 0.000 0.956 77 K CA -1.213 55.136 56.287 0.103 0.000 0.857 77 K CB 1.445 33.993 32.500 0.080 0.000 1.431 77 K HN -0.024 nan 8.250 nan 0.000 0.420 78 R N 2.444 123.016 120.500 0.119 0.000 2.248 78 R HA 0.244 5.112 4.340 0.880 0.000 0.328 78 R C -0.909 175.546 176.300 0.259 0.000 1.067 78 R CA -0.469 55.743 56.100 0.187 0.000 0.924 78 R CB 0.772 31.141 30.300 0.115 0.000 1.013 78 R HN 0.470 nan 8.270 nan 0.000 0.454 79 V N 6.114 126.244 119.914 0.360 0.000 2.546 79 V HA 0.080 4.728 4.120 0.880 0.000 0.284 79 V C 0.340 176.635 176.094 0.335 0.000 1.050 79 V CA -0.493 61.974 62.300 0.280 0.000 0.981 79 V CB 0.950 32.877 31.823 0.173 0.000 0.990 79 V HN 0.646 nan 8.190 nan 0.000 0.474 80 F N 5.851 125.892 119.950 0.152 0.000 2.659 80 F HA 0.050 5.105 4.527 0.880 0.000 0.356 80 F C 1.085 176.897 175.800 0.020 0.000 1.273 80 F CA -0.904 57.175 58.000 0.131 0.000 1.243 80 F CB -0.535 38.577 39.000 0.188 0.000 1.683 80 F HN 0.808 nan 8.300 nan 0.000 0.679 81 W N 4.303 125.496 121.300 -0.179 0.000 2.325 81 W HA -0.302 4.884 4.660 0.877 0.000 0.299 81 W C 1.822 178.009 176.519 -0.553 0.000 1.215 81 W CA 1.962 59.055 57.345 -0.421 0.000 1.244 81 W CB -0.101 29.138 29.460 -0.368 0.000 1.140 81 W HN 0.490 nan 8.180 nan 0.000 0.523 82 K N 0.395 120.405 120.400 -0.651 0.000 2.063 82 K HA -0.150 4.698 4.320 0.880 0.000 0.208 82 K C 2.277 178.246 176.600 -1.052 0.000 1.048 82 K CA 2.144 57.974 56.287 -0.762 0.000 0.928 82 K CB -0.901 31.378 32.500 -0.367 0.000 0.713 82 K HN 0.143 nan 8.250 nan 0.000 0.442 83 G N 0.651 108.436 108.800 -1.692 0.000 2.418 83 G HA2 -0.209 4.279 3.960 0.880 0.000 0.217 83 G HA3 -0.209 4.279 3.960 0.880 0.000 0.217 83 G C 1.495 176.084 174.900 -0.518 0.000 1.158 83 G CA 0.972 45.456 45.100 -1.026 0.000 0.771 83 G HN 0.205 nan 8.290 nan 0.000 0.545 84 V N 0.902 120.196 119.914 -1.034 0.000 2.233 84 V HA -0.176 4.472 4.120 0.880 0.000 0.247 84 V C 2.677 178.199 176.094 -0.954 0.000 1.050 84 V CA 1.804 63.366 62.300 -1.229 0.000 1.010 84 V CB -0.681 30.312 31.823 -1.382 0.000 0.637 84 V HN 0.363 nan 8.190 nan 0.000 0.444 85 L N 0.289 120.739 121.223 -1.288 0.000 1.989 85 L HA -0.179 4.689 4.340 0.880 0.000 0.211 85 L C 2.388 178.879 176.870 -0.633 0.000 1.071 85 L CA 2.281 56.461 54.840 -1.100 0.000 0.749 85 L CB -0.927 40.373 42.059 -1.264 0.000 0.890 85 L HN 0.326 nan 8.230 nan 0.000 0.431 86 E N -0.155 119.722 120.200 -0.539 0.000 2.085 86 E HA -0.269 4.609 4.350 0.880 0.000 0.194 86 E C 2.200 178.649 176.600 -0.252 0.000 0.994 86 E CA 1.575 57.781 56.400 -0.325 0.000 0.801 86 E CB -0.233 29.280 29.700 -0.311 0.000 0.743 86 E HN 0.673 nan 8.360 nan 0.000 0.453 87 E N -0.474 119.542 120.200 -0.307 0.000 2.077 87 E HA -0.200 4.678 4.350 0.880 0.000 0.193 87 E C 2.022 178.327 176.600 -0.492 0.000 0.989 87 E CA 1.048 57.262 56.400 -0.310 0.000 0.800 87 E CB -0.151 29.427 29.700 -0.204 0.000 0.746 87 E HN 0.250 nan 8.360 nan 0.000 0.452 88 L N 1.013 121.993 121.223 -0.405 0.000 2.093 88 L HA -0.114 4.754 4.340 0.880 0.000 0.208 88 L C 2.189 179.047 176.870 -0.021 0.000 1.085 88 L CA 1.385 56.102 54.840 -0.206 0.000 0.755 88 L CB -0.359 41.583 42.059 -0.194 0.000 0.904 88 L HN 0.219 nan 8.230 nan 0.000 0.435 89 L N -2.190 118.996 121.223 -0.061 0.000 2.083 89 L HA -0.233 4.635 4.340 0.880 0.000 0.209 89 L C 2.356 179.322 176.870 0.159 0.000 1.083 89 L CA 1.458 56.335 54.840 0.061 0.000 0.752 89 L CB -0.738 41.342 42.059 0.036 0.000 0.899 89 L HN 0.506 nan 8.230 nan 0.000 0.433 90 W N 0.464 121.702 121.300 -0.104 0.000 2.388 90 W HA -0.199 4.987 4.660 0.878 0.000 0.294 90 W C 2.194 178.752 176.519 0.065 0.000 1.212 90 W CA 1.132 58.441 57.345 -0.059 0.000 1.271 90 W CB -0.215 29.153 29.460 -0.154 0.000 1.126 90 W HN -0.016 nan 8.180 nan 0.000 0.535 91 F N 0.479 120.435 119.950 0.009 0.000 2.113 91 F HA -0.139 4.918 4.527 0.884 0.000 0.297 91 F C 2.286 178.071 175.800 -0.025 0.000 1.103 91 F CA 1.250 59.122 58.000 -0.214 0.000 1.248 91 F CB -1.473 37.363 39.000 -0.273 0.000 0.999 91 F HN -0.171 nan 8.300 nan 0.000 0.475 92 I N -0.031 120.740 120.570 0.334 0.000 2.286 92 I HA -0.312 4.386 4.170 0.880 0.000 0.248 92 I C 2.060 178.284 176.117 0.178 0.000 1.115 92 I CA 1.346 62.816 61.300 0.284 0.000 1.392 92 I CB -0.501 37.654 38.000 0.259 0.000 1.065 92 I HN 0.088 nan 8.210 nan 0.000 0.418 93 K N 0.743 121.223 120.400 0.133 0.000 2.362 93 K HA -0.011 4.837 4.320 0.880 0.000 0.200 93 K C 1.381 178.032 176.600 0.085 0.000 1.046 93 K CA 0.859 57.208 56.287 0.104 0.000 0.952 93 K CB -0.173 32.386 32.500 0.099 0.000 0.753 93 K HN 0.511 nan 8.250 nan 0.000 0.466 94 G N 1.338 110.164 108.800 0.044 0.000 2.141 94 G HA2 -0.275 4.213 3.960 0.880 0.000 0.242 94 G HA3 -0.275 4.213 3.960 0.880 0.000 0.242 94 G C 0.073 174.969 174.900 -0.007 0.000 0.982 94 G CA 0.322 45.459 45.100 0.062 0.000 0.662 94 G HN 0.328 nan 8.290 nan 0.000 0.527 95 S N -0.086 115.480 115.700 -0.224 0.000 2.565 95 S HA 0.591 5.589 4.470 0.880 0.000 0.276 95 S C 1.397 175.654 174.600 -0.571 0.000 1.326 95 S CA 1.166 59.167 58.200 -0.332 0.000 1.045 95 S CB 0.929 63.886 63.200 -0.406 0.000 0.918 95 S HN 1.252 nan 8.310 nan 0.000 0.505 96 T N 0.874 115.290 114.554 -0.230 0.000 3.231 96 T HA 0.283 5.161 4.350 0.880 0.000 0.292 96 T C -0.145 174.592 174.700 0.060 0.000 1.001 96 T CA -0.620 61.359 62.100 -0.201 0.000 0.920 96 T CB -0.331 68.477 68.868 -0.100 0.000 1.140 96 T HN 0.455 nan 8.240 nan 0.000 0.525 97 N N 1.373 120.205 118.700 0.219 0.000 2.485 97 N HA 0.558 5.826 4.740 0.880 0.000 0.243 97 N C 1.269 177.109 175.510 0.551 0.000 0.987 97 N CA -0.015 53.230 53.050 0.326 0.000 0.940 97 N CB 1.558 40.191 38.487 0.244 0.000 1.122 97 N HN 0.249 nan 8.380 nan 0.000 0.509 98 A N 4.719 127.775 122.820 0.393 0.000 1.978 98 A HA -0.172 4.675 4.320 0.880 0.000 0.220 98 A C 1.880 179.510 177.584 0.076 0.000 1.170 98 A CA 1.397 53.568 52.037 0.224 0.000 0.636 98 A CB -0.237 18.877 19.000 0.189 0.000 0.810 98 A HN 0.781 nan 8.150 nan 0.000 0.448 99 K N -0.290 120.183 120.400 0.121 0.000 2.147 99 K HA -0.164 4.684 4.320 0.880 0.000 0.205 99 K C 1.745 178.381 176.600 0.061 0.000 1.049 99 K CA 1.504 57.834 56.287 0.071 0.000 0.936 99 K CB -0.184 32.366 32.500 0.082 0.000 0.722 99 K HN 0.641 nan 8.250 nan 0.000 0.446 100 E N 0.563 120.854 120.200 0.153 0.000 2.204 100 E HA -0.156 4.722 4.350 0.880 0.000 0.194 100 E C 1.799 178.392 176.600 -0.011 0.000 0.989 100 E CA 0.568 57.072 56.400 0.172 0.000 0.824 100 E CB 0.073 30.008 29.700 0.392 0.000 0.756 100 E HN 0.110 nan 8.360 nan 0.000 0.477 101 L N -0.019 121.003 121.223 -0.334 0.000 2.202 101 L HA 0.044 4.912 4.340 0.880 0.000 0.205 101 L C 2.233 178.926 176.870 -0.296 0.000 1.083 101 L CA 1.325 55.790 54.840 -0.626 0.000 0.790 101 L CB -0.369 40.871 42.059 -1.364 0.000 0.942 101 L HN -0.108 nan 8.230 nan 0.000 0.452 102 S N -0.652 114.929 115.700 -0.199 0.000 2.383 102 S HA -0.184 4.814 4.470 0.880 0.000 0.229 102 S C 2.133 176.699 174.600 -0.056 0.000 1.030 102 S CA 1.575 59.716 58.200 -0.098 0.000 1.002 102 S CB -0.480 62.689 63.200 -0.051 0.000 0.829 102 S HN 0.766 nan 8.310 nan 0.000 0.467 103 S N 0.158 115.834 115.700 -0.040 0.000 2.507 103 S HA 0.091 5.089 4.470 0.880 0.000 0.235 103 S C 1.385 175.976 174.600 -0.016 0.000 0.988 103 S CA 0.393 58.586 58.200 -0.012 0.000 0.944 103 S CB -0.215 62.992 63.200 0.012 0.000 0.762 103 S HN 0.366 nan 8.310 nan 0.000 0.526 104 K N 0.636 121.010 120.400 -0.042 0.000 2.374 104 K HA 0.275 5.123 4.320 0.880 0.000 0.196 104 K C 1.334 177.920 176.600 -0.022 0.000 1.023 104 K CA 0.605 56.869 56.287 -0.038 0.000 1.103 104 K CB 0.030 32.485 32.500 -0.074 0.000 0.848 104 K HN 0.571 nan 8.250 nan 0.000 0.528 105 G N 1.011 109.803 108.800 -0.013 0.000 2.141 105 G HA2 -0.211 4.277 3.960 0.880 0.000 0.231 105 G HA3 -0.211 4.277 3.960 0.880 0.000 0.231 105 G C -0.108 174.837 174.900 0.075 0.000 0.984 105 G CA -0.017 45.099 45.100 0.026 0.000 0.660 105 G HN 0.098 nan 8.290 nan 0.000 0.525 106 V N 1.795 121.719 119.914 0.016 0.000 2.313 106 V HA 0.433 5.081 4.120 0.880 0.000 0.278 106 V C 0.618 176.686 176.094 -0.043 0.000 1.017 106 V CA -0.706 61.626 62.300 0.054 0.000 0.823 106 V CB 1.539 33.314 31.823 -0.079 0.000 1.010 106 V HN 0.200 nan 8.190 nan 0.000 0.443 107 K N 4.526 124.915 120.400 -0.019 0.000 2.410 107 K HA 0.227 5.075 4.320 0.880 0.000 0.200 107 K C 1.528 178.051 176.600 -0.129 0.000 1.023 107 K CA 0.128 56.371 56.287 -0.075 0.000 1.149 107 K CB 0.199 32.660 32.500 -0.066 0.000 0.859 107 K HN 0.849 nan 8.250 nan 0.000 0.514 108 I N -3.576 116.880 120.570 -0.191 0.000 2.530 108 I HA -0.133 4.565 4.170 0.880 0.000 0.257 108 I C 0.853 176.665 176.117 -0.510 0.000 1.179 108 I CA 1.361 62.423 61.300 -0.396 0.000 1.440 108 I CB -0.230 37.418 38.000 -0.587 0.000 1.087 108 I HN 0.050 nan 8.210 nan 0.000 0.440 109 W N 1.093 122.286 121.300 -0.178 0.000 3.005 109 W HA 0.211 5.395 4.660 0.873 0.000 0.374 109 W C 1.444 177.914 176.519 -0.081 0.000 1.076 109 W CA -0.590 56.690 57.345 -0.109 0.000 1.794 109 W CB 0.226 29.639 29.460 -0.078 0.000 1.113 109 W HN 0.013 nan 8.180 nan 0.000 0.584 110 D N 0.723 121.165 120.400 0.070 0.000 2.117 110 D HA -0.174 4.994 4.640 0.880 0.000 0.197 110 D C 2.280 178.604 176.300 0.038 0.000 0.987 110 D CA 1.811 55.841 54.000 0.050 0.000 0.829 110 D CB -0.684 40.115 40.800 -0.001 0.000 0.961 110 D HN 0.096 nan 8.370 nan 0.000 0.460 111 A N 0.939 123.738 122.820 -0.035 0.000 1.883 111 A HA -0.218 4.630 4.320 0.880 0.000 0.217 111 A C 1.872 179.361 177.584 -0.159 0.000 1.186 111 A CA 1.690 53.668 52.037 -0.100 0.000 0.624 111 A CB -0.804 18.083 19.000 -0.188 0.000 0.822 111 A HN 0.175 nan 8.150 nan 0.000 0.444 112 N N -0.436 118.179 118.700 -0.143 0.000 2.571 112 N HA 0.079 5.347 4.740 0.880 0.000 0.189 112 N C 1.160 176.840 175.510 0.284 0.000 1.154 112 N CA 0.931 53.918 53.050 -0.105 0.000 0.907 112 N CB 0.004 38.610 38.487 0.199 0.000 0.977 112 N HN 0.478 nan 8.380 nan 0.000 0.449 113 G N -1.030 107.901 108.800 0.219 0.000 3.228 113 G HA2 0.034 4.522 3.960 0.880 0.000 0.245 113 G HA3 0.034 4.522 3.960 0.880 0.000 0.245 113 G C 0.064 175.078 174.900 0.191 0.000 1.051 113 G CA -0.275 44.954 45.100 0.215 0.000 0.809 113 G HN 0.293 nan 8.290 nan 0.000 0.531 114 S N -0.050 115.770 115.700 0.199 0.000 2.585 114 S HA 0.306 5.304 4.470 0.880 0.000 0.273 114 S C 1.460 176.172 174.600 0.187 0.000 1.339 114 S CA -0.308 57.991 58.200 0.165 0.000 1.028 114 S CB 2.273 65.558 63.200 0.141 0.000 0.906 114 S HN 0.189 nan 8.310 nan 0.000 0.528 115 R N 1.545 122.123 120.500 0.130 0.000 2.122 115 R HA -0.168 4.700 4.340 0.880 0.000 0.236 115 R C 1.334 177.705 176.300 0.117 0.000 1.129 115 R CA 2.595 58.761 56.100 0.109 0.000 0.925 115 R CB -1.245 29.101 30.300 0.077 0.000 0.850 115 R HN 0.822 nan 8.270 nan 0.000 0.431 116 D N -0.616 119.853 120.400 0.116 0.000 2.116 116 D HA -0.194 4.974 4.640 0.880 0.000 0.193 116 D C 1.702 178.085 176.300 0.138 0.000 0.998 116 D CA 1.476 55.541 54.000 0.108 0.000 0.836 116 D CB -0.437 40.426 40.800 0.104 0.000 0.951 116 D HN 0.267 nan 8.370 nan 0.000 0.449 117 F N 0.985 120.976 119.950 0.068 0.000 2.186 117 F HA -0.048 5.006 4.527 0.878 0.000 0.299 117 F C 2.100 177.974 175.800 0.123 0.000 1.090 117 F CA 0.887 58.939 58.000 0.086 0.000 1.307 117 F CB -0.200 38.855 39.000 0.093 0.000 1.019 117 F HN -0.103 nan 8.300 nan 0.000 0.489 118 L N -0.249 121.052 121.223 0.129 0.000 2.056 118 L HA -0.209 4.659 4.340 0.880 0.000 0.207 118 L C 2.120 179.025 176.870 0.059 0.000 1.078 118 L CA 1.410 56.332 54.840 0.137 0.000 0.749 118 L CB -0.855 41.322 42.059 0.198 0.000 0.901 118 L HN 0.041 nan 8.230 nan 0.000 0.433 119 D N -0.263 120.153 120.400 0.026 0.000 2.144 119 D HA -0.162 5.006 4.640 0.880 0.000 0.199 119 D C 2.386 178.625 176.300 -0.100 0.000 0.984 119 D CA 1.664 55.653 54.000 -0.020 0.000 0.834 119 D CB -0.190 40.611 40.800 0.003 0.000 0.955 119 D HN 0.326 nan 8.370 nan 0.000 0.465 120 S N 0.165 115.786 115.700 -0.131 0.000 2.419 120 S HA -0.110 4.888 4.470 0.880 0.000 0.235 120 S C 1.853 176.304 174.600 -0.249 0.000 1.019 120 S CA 0.651 58.748 58.200 -0.170 0.000 0.982 120 S CB -0.448 62.650 63.200 -0.170 0.000 0.789 120 S HN 0.278 nan 8.310 nan 0.000 0.490 121 L N 0.743 121.766 121.223 -0.334 0.000 2.607 121 L HA 0.362 5.230 4.340 0.880 0.000 0.228 121 L C 1.578 178.052 176.870 -0.660 0.000 1.123 121 L CA 0.253 54.839 54.840 -0.423 0.000 0.890 121 L CB -0.428 41.434 42.059 -0.330 0.000 1.103 121 L HN 0.594 nan 8.230 nan 0.000 0.468 122 G N 0.019 108.543 108.800 -0.460 0.000 2.149 122 G HA2 -0.296 4.192 3.960 0.880 0.000 0.235 122 G HA3 -0.296 4.192 3.960 0.880 0.000 0.235 122 G C 0.010 174.627 174.900 -0.472 0.000 1.018 122 G CA -0.314 44.525 45.100 -0.434 0.000 0.728 122 G HN 0.253 nan 8.290 nan 0.000 0.508 123 F N 1.543 121.455 119.950 -0.064 0.000 2.923 123 F HA 0.306 5.361 4.527 0.879 0.000 0.314 123 F C 1.983 177.770 175.800 -0.021 0.000 1.196 123 F CA -0.140 57.837 58.000 -0.039 0.000 1.320 123 F CB 0.340 39.318 39.000 -0.037 0.000 0.953 123 F HN 0.250 nan 8.300 nan 0.000 0.505 124 S N -1.346 114.409 115.700 0.091 0.000 2.440 124 S HA -0.200 4.798 4.470 0.880 0.000 0.238 124 S C 1.909 176.550 174.600 0.068 0.000 1.010 124 S CA 1.671 59.909 58.200 0.064 0.000 0.972 124 S CB -1.008 62.205 63.200 0.020 0.000 0.774 124 S HN 0.481 nan 8.310 nan 0.000 0.501 125 T N -1.080 113.522 114.554 0.080 0.000 3.148 125 T HA 0.193 5.071 4.350 0.880 0.000 0.253 125 T C 0.596 175.335 174.700 0.066 0.000 1.134 125 T CA -0.308 61.829 62.100 0.061 0.000 1.051 125 T CB -0.262 68.639 68.868 0.055 0.000 0.959 125 T HN 0.438 nan 8.240 nan 0.000 0.525 126 R N 1.006 121.562 120.500 0.094 0.000 2.428 126 R HA 0.413 5.281 4.340 0.880 0.000 0.294 126 R C -0.627 175.707 176.300 0.057 0.000 1.000 126 R CA -0.573 55.567 56.100 0.065 0.000 0.960 126 R CB 0.820 31.154 30.300 0.056 0.000 1.076 126 R HN 0.086 nan 8.270 nan 0.000 0.475 127 E N 1.845 122.068 120.200 0.038 0.000 2.383 127 E HA -0.040 4.838 4.350 0.880 0.000 0.264 127 E C -0.702 175.934 176.600 0.059 0.000 1.050 127 E CA 0.061 56.486 56.400 0.042 0.000 0.896 127 E CB 0.714 30.432 29.700 0.030 0.000 0.982 127 E HN 0.499 nan 8.360 nan 0.000 0.424 128 E N 1.884 122.123 120.200 0.065 0.000 2.414 128 E HA 0.209 5.087 4.350 0.880 0.000 0.263 128 E C 0.576 177.227 176.600 0.085 0.000 1.000 128 E CA 0.346 56.795 56.400 0.081 0.000 0.914 128 E CB 0.443 30.188 29.700 0.074 0.000 0.948 128 E HN 0.648 nan 8.360 nan 0.000 0.444 129 G N 3.122 111.985 108.800 0.105 0.000 2.232 129 G HA2 -0.258 4.230 3.960 0.880 0.000 0.226 129 G HA3 -0.258 4.230 3.960 0.880 0.000 0.226 129 G C -0.093 174.882 174.900 0.125 0.000 0.996 129 G CA 0.065 45.237 45.100 0.120 0.000 0.626 129 G HN 0.712 nan 8.290 nan 0.000 0.509 130 D N 1.170 121.623 120.400 0.089 0.000 2.352 130 D HA 0.436 5.604 4.640 0.880 0.000 0.245 130 D C 1.706 178.008 176.300 0.003 0.000 1.224 130 D CA -0.318 53.720 54.000 0.063 0.000 0.879 130 D CB 0.327 41.155 40.800 0.046 0.000 1.057 130 D HN 0.269 nan 8.370 nan 0.000 0.491 131 L N 3.030 124.242 121.223 -0.018 0.000 2.591 131 L HA 0.239 5.107 4.340 0.880 0.000 0.228 131 L C 1.546 178.236 176.870 -0.299 0.000 1.133 131 L CA 0.183 54.959 54.840 -0.106 0.000 0.880 131 L CB -0.691 41.303 42.059 -0.108 0.000 1.033 131 L HN 0.623 nan 8.230 nan 0.000 0.450 132 G N 1.108 109.695 108.800 -0.354 0.000 2.681 132 G HA2 -0.207 4.281 3.960 0.880 0.000 0.220 132 G HA3 -0.207 4.281 3.960 0.880 0.000 0.220 132 G C -2.504 171.651 174.900 -1.241 0.000 1.353 132 G CA -0.492 44.167 45.100 -0.735 0.000 0.872 132 G HN 0.063 nan 8.290 nan 0.000 0.557 133 P HA 0.318 nan 4.420 nan 0.000 0.235 133 P C 0.888 177.830 177.300 -0.597 0.000 1.765 133 P CA 0.685 63.014 63.100 -1.286 0.000 1.034 133 P CB -0.370 30.693 31.700 -1.061 0.000 1.984 134 V N -0.392 119.195 119.914 -0.545 0.000 3.665 134 V HA 0.180 4.828 4.120 0.880 0.000 0.279 134 V C 1.582 177.366 176.094 -0.517 0.000 1.000 134 V CA -0.340 61.630 62.300 -0.550 0.000 0.935 134 V CB -0.882 30.611 31.823 -0.550 0.000 1.240 134 V HN 0.067 nan 8.190 nan 0.000 0.418 135 Y N 1.476 121.428 120.300 -0.580 0.000 2.062 135 Y HA -0.183 4.889 4.550 0.871 0.000 0.273 135 Y C 2.767 178.137 175.900 -0.884 0.000 1.206 135 Y CA 2.803 60.291 58.100 -1.020 0.000 1.125 135 Y CB -1.546 35.798 38.460 -1.861 0.000 0.951 135 Y HN 0.778 nan 8.280 nan 0.000 0.501 136 G N -1.043 107.481 108.800 -0.461 0.000 2.476 136 G HA2 -0.328 4.160 3.960 0.880 0.000 0.218 136 G HA3 -0.328 4.160 3.960 0.880 0.000 0.218 136 G C 1.629 176.507 174.900 -0.037 0.000 1.164 136 G CA 1.099 46.063 45.100 -0.227 0.000 0.768 136 G HN 0.417 nan 8.290 nan 0.000 0.560 137 F N 1.203 121.038 119.950 -0.192 0.000 2.084 137 F HA -0.032 5.022 4.527 0.879 0.000 0.296 137 F C 2.956 178.726 175.800 -0.049 0.000 1.111 137 F CA 1.816 59.755 58.000 -0.103 0.000 1.224 137 F CB -0.201 38.643 39.000 -0.260 0.000 0.991 137 F HN 0.063 nan 8.300 nan 0.000 0.471 138 Q N -0.408 119.342 119.800 -0.084 0.000 2.096 138 Q HA -0.226 4.642 4.340 0.880 0.000 0.204 138 Q C 2.139 178.287 176.000 0.247 0.000 0.982 138 Q CA 1.716 57.529 55.803 0.016 0.000 0.850 138 Q CB -1.089 27.732 28.738 0.138 0.000 0.901 138 Q HN 0.536 nan 8.270 nan 0.000 0.422 139 W N 1.100 122.386 121.300 -0.022 0.000 2.363 139 W HA -0.094 5.088 4.660 0.870 0.000 0.296 139 W C 1.954 178.408 176.519 -0.109 0.000 1.212 139 W CA 0.788 58.125 57.345 -0.014 0.000 1.260 139 W CB -0.189 29.271 29.460 0.000 0.000 1.131 139 W HN 0.157 nan 8.180 nan 0.000 0.530 140 R N -1.616 118.869 120.500 -0.025 0.000 2.307 140 R HA 0.092 4.960 4.340 0.880 0.000 0.200 140 R C 0.307 176.164 176.300 -0.738 0.000 0.893 140 R CA 0.660 56.538 56.100 -0.369 0.000 1.042 140 R CB -0.497 29.512 30.300 -0.485 0.000 1.059 140 R HN 0.282 nan 8.270 nan 0.000 0.530 141 H N -1.030 117.885 119.070 -0.258 0.000 2.885 141 H HA 0.156 5.240 4.556 0.881 0.000 0.237 141 H C -0.631 174.376 175.328 -0.535 0.000 1.229 141 H CA -0.927 54.863 56.048 -0.430 0.000 0.947 141 H CB -0.383 28.960 29.762 -0.697 0.000 2.223 141 H HN -0.047 nan 8.280 nan 0.000 0.628 142 F N 2.055 121.821 119.950 -0.307 0.000 2.604 142 F HA 0.187 5.242 4.527 0.880 0.000 0.393 142 F C 1.524 177.255 175.800 -0.115 0.000 1.043 142 F CA 2.319 60.200 58.000 -0.198 0.000 1.227 142 F CB 0.465 39.425 39.000 -0.067 0.000 1.016 142 F HN 0.555 nan 8.300 nan 0.000 0.556 143 G N 3.228 111.771 108.800 -0.430 0.000 2.258 143 G HA2 -0.189 4.299 3.960 0.880 0.000 0.233 143 G HA3 -0.189 4.299 3.960 0.880 0.000 0.233 143 G C 0.331 175.211 174.900 -0.033 0.000 1.006 143 G CA -0.097 44.925 45.100 -0.131 0.000 0.620 143 G HN 1.300 nan 8.290 nan 0.000 0.511 144 A N 0.886 123.686 122.820 -0.033 0.000 2.406 144 A HA 0.533 5.381 4.320 0.880 0.000 0.243 144 A C 0.687 178.423 177.584 0.254 0.000 1.082 144 A CA 0.752 52.856 52.037 0.113 0.000 0.786 144 A CB 0.077 19.136 19.000 0.099 0.000 1.029 144 A HN 1.124 nan 8.150 nan 0.000 0.495 145 E N 1.218 121.557 120.200 0.231 0.000 2.152 145 E HA 0.249 5.127 4.350 0.880 0.000 0.285 145 E C -1.220 175.519 176.600 0.231 0.000 1.043 145 E CA -0.402 56.110 56.400 0.187 0.000 0.839 145 E CB 0.456 30.223 29.700 0.112 0.000 1.069 145 E HN 0.521 nan 8.360 nan 0.000 0.399 146 Y N 3.691 123.948 120.300 -0.071 0.000 2.442 146 Y HA 0.074 5.154 4.550 0.883 0.000 0.330 146 Y C 0.622 176.465 175.900 -0.095 0.000 1.129 146 Y CA 0.197 58.096 58.100 -0.336 0.000 1.365 146 Y CB 0.745 38.742 38.460 -0.772 0.000 1.233 146 Y HN 0.571 nan 8.280 nan 0.000 0.529 147 R N 2.080 122.286 120.500 -0.490 0.000 1.904 147 R HA 0.230 5.098 4.340 0.880 0.000 0.178 147 R C -0.648 175.290 176.300 -0.604 0.000 1.718 147 R CA 0.815 56.691 56.100 -0.373 0.000 1.331 147 R CB 0.098 30.246 30.300 -0.254 0.000 1.089 147 R HN 0.810 nan 8.270 nan 0.000 0.479 148 D N -1.592 118.411 120.400 -0.662 0.000 2.610 148 D HA 0.093 5.261 4.640 0.880 0.000 0.271 148 D C 0.560 176.630 176.300 -0.383 0.000 1.174 148 D CA -0.701 53.009 54.000 -0.483 0.000 0.949 148 D CB 0.477 41.154 40.800 -0.205 0.000 1.430 148 D HN 0.128 nan 8.370 nan 0.000 0.467 149 M N -1.400 118.156 119.600 -0.073 0.000 2.446 149 M HA 0.068 5.076 4.480 0.880 0.000 0.263 149 M C 0.552 176.875 176.300 0.039 0.000 1.066 149 M CA 1.373 56.718 55.300 0.076 0.000 1.087 149 M CB -0.438 32.227 32.600 0.109 0.000 1.406 149 M HN 0.393 nan 8.290 nan 0.000 0.459 150 E N 0.897 121.070 120.200 -0.045 0.000 2.400 150 E HA 0.159 5.037 4.350 0.880 0.000 0.195 150 E C 0.092 176.603 176.600 -0.148 0.000 1.012 150 E CA -0.178 56.188 56.400 -0.057 0.000 0.875 150 E CB 0.418 30.087 29.700 -0.052 0.000 0.859 150 E HN 0.419 nan 8.360 nan 0.000 0.498 151 S N 1.659 117.190 115.700 -0.281 0.000 2.566 151 S HA -0.055 4.943 4.470 0.880 0.000 0.280 151 S C 0.042 174.246 174.600 -0.660 0.000 1.343 151 S CA -0.019 57.861 58.200 -0.534 0.000 1.036 151 S CB 0.456 63.157 63.200 -0.832 0.000 0.866 151 S HN 0.170 nan 8.310 nan 0.000 0.526 152 D N 0.768 120.833 120.400 -0.558 0.000 2.313 152 D HA 0.144 5.312 4.640 0.880 0.000 0.239 152 D C -0.665 175.320 176.300 -0.526 0.000 1.142 152 D CA -0.271 53.496 54.000 -0.389 0.000 0.847 152 D CB 0.381 41.062 40.800 -0.197 0.000 1.082 152 D HN 0.595 nan 8.370 nan 0.000 0.480 153 Y N 1.307 121.490 120.300 -0.194 0.000 2.555 153 Y HA 0.123 5.203 4.550 0.883 0.000 0.259 153 Y C 1.190 176.917 175.900 -0.288 0.000 1.179 153 Y CA -0.571 57.314 58.100 -0.358 0.000 1.230 153 Y CB 0.477 38.474 38.460 -0.771 0.000 1.146 153 Y HN 0.200 nan 8.280 nan 0.000 0.526 154 S N 0.896 116.605 115.700 0.015 0.000 2.626 154 S HA 0.176 5.174 4.470 0.880 0.000 0.303 154 S C 1.399 176.069 174.600 0.116 0.000 1.256 154 S CA 1.075 59.351 58.200 0.126 0.000 1.069 154 S CB 0.044 63.289 63.200 0.075 0.000 0.807 154 S HN 0.874 nan 8.310 nan 0.000 0.500 155 G N 2.738 111.638 108.800 0.166 0.000 2.189 155 G HA2 -0.255 4.233 3.960 0.880 0.000 0.267 155 G HA3 -0.255 4.233 3.960 0.880 0.000 0.267 155 G C -0.138 174.840 174.900 0.130 0.000 0.975 155 G CA 0.164 45.337 45.100 0.123 0.000 0.644 155 G HN 0.674 nan 8.290 nan 0.000 0.537 156 Q N -0.238 119.666 119.800 0.174 0.000 2.245 156 Q HA 0.548 5.416 4.340 0.880 0.000 0.256 156 Q C 0.769 176.884 176.000 0.191 0.000 0.942 156 Q CA -0.018 55.879 55.803 0.156 0.000 0.896 156 Q CB 1.826 30.658 28.738 0.157 0.000 1.272 156 Q HN 1.522 nan 8.270 nan 0.000 0.442 157 G N 0.198 109.071 108.800 0.121 0.000 2.796 157 G HA2 -0.227 4.261 3.960 0.880 0.000 0.226 157 G HA3 -0.227 4.261 3.960 0.880 0.000 0.226 157 G C -0.804 174.153 174.900 0.094 0.000 1.381 157 G CA -0.784 44.369 45.100 0.090 0.000 0.867 157 G HN 0.489 nan 8.290 nan 0.000 0.552 158 V N 1.171 121.141 119.914 0.094 0.000 2.383 158 V HA 0.381 5.029 4.120 0.880 0.000 0.275 158 V C 0.290 176.392 176.094 0.013 0.000 1.036 158 V CA 0.067 62.406 62.300 0.065 0.000 0.889 158 V CB 1.640 33.509 31.823 0.078 0.000 0.985 158 V HN 0.767 nan 8.190 nan 0.000 0.459 159 D N 4.310 124.696 120.400 -0.022 0.000 2.508 159 D HA 0.121 5.289 4.640 0.880 0.000 0.224 159 D C 1.231 177.506 176.300 -0.043 0.000 1.171 159 D CA 0.128 54.087 54.000 -0.068 0.000 1.006 159 D CB 0.838 41.600 40.800 -0.062 0.000 1.073 159 D HN 0.616 nan 8.370 nan 0.000 0.513 160 Q N 1.468 121.250 119.800 -0.031 0.000 2.096 160 Q HA -0.182 4.686 4.340 0.880 0.000 0.204 160 Q C 1.780 177.734 176.000 -0.077 0.000 0.982 160 Q CA 0.822 56.595 55.803 -0.051 0.000 0.850 160 Q CB 0.112 28.820 28.738 -0.051 0.000 0.901 160 Q HN 0.415 nan 8.270 nan 0.000 0.422 161 L N 1.148 122.320 121.223 -0.085 0.000 1.989 161 L HA -0.262 4.606 4.340 0.880 0.000 0.211 161 L C 2.373 179.187 176.870 -0.093 0.000 1.071 161 L CA 2.115 56.885 54.840 -0.117 0.000 0.749 161 L CB -0.749 41.274 42.059 -0.061 0.000 0.890 161 L HN 0.136 nan 8.230 nan 0.000 0.431 162 Q N -0.269 119.497 119.800 -0.057 0.000 2.124 162 Q HA -0.179 4.689 4.340 0.880 0.000 0.202 162 Q C 2.381 178.348 176.000 -0.056 0.000 0.977 162 Q CA 1.736 57.510 55.803 -0.048 0.000 0.850 162 Q CB -0.159 28.562 28.738 -0.027 0.000 0.901 162 Q HN 0.485 nan 8.270 nan 0.000 0.429 163 R N -1.091 119.378 120.500 -0.052 0.000 2.096 163 R HA -0.077 4.791 4.340 0.880 0.000 0.235 163 R C 2.265 178.529 176.300 -0.059 0.000 1.127 163 R CA 1.330 57.403 56.100 -0.047 0.000 0.968 163 R CB -0.384 29.893 30.300 -0.038 0.000 0.861 163 R HN 0.137 nan 8.270 nan 0.000 0.440 164 V N 1.337 121.203 119.914 -0.080 0.000 2.295 164 V HA -0.257 4.391 4.120 0.880 0.000 0.246 164 V C 2.215 178.218 176.094 -0.152 0.000 1.049 164 V CA 1.816 64.054 62.300 -0.104 0.000 1.024 164 V CB -0.329 31.407 31.823 -0.144 0.000 0.648 164 V HN 0.266 nan 8.190 nan 0.000 0.447 165 I N 0.081 120.554 120.570 -0.162 0.000 2.163 165 I HA -0.265 4.433 4.170 0.880 0.000 0.243 165 I C 2.267 178.327 176.117 -0.095 0.000 1.085 165 I CA 1.781 62.995 61.300 -0.143 0.000 1.347 165 I CB -0.527 37.411 38.000 -0.103 0.000 1.044 165 I HN 0.323 nan 8.210 nan 0.000 0.408 166 D N 0.302 120.660 120.400 -0.071 0.000 2.117 166 D HA -0.149 5.019 4.640 0.880 0.000 0.197 166 D C 2.248 178.519 176.300 -0.050 0.000 0.987 166 D CA 1.594 55.562 54.000 -0.052 0.000 0.829 166 D CB -0.422 40.354 40.800 -0.039 0.000 0.961 166 D HN 0.267 nan 8.370 nan 0.000 0.460 167 T N 0.695 115.219 114.554 -0.051 0.000 2.777 167 T HA -0.041 4.837 4.350 0.880 0.000 0.266 167 T C 2.202 176.874 174.700 -0.047 0.000 1.040 167 T CA 0.434 62.510 62.100 -0.040 0.000 1.141 167 T CB -0.192 68.660 68.868 -0.028 0.000 0.868 167 T HN 0.138 nan 8.240 nan 0.000 0.444 168 I N 0.832 121.362 120.570 -0.066 0.000 2.264 168 I HA -0.203 4.495 4.170 0.880 0.000 0.248 168 I C 2.373 178.453 176.117 -0.062 0.000 1.111 168 I CA 1.417 62.676 61.300 -0.070 0.000 1.382 168 I CB -0.223 37.711 38.000 -0.110 0.000 1.060 168 I HN 0.207 nan 8.210 nan 0.000 0.418 169 K N -0.257 120.106 120.400 -0.062 0.000 2.288 169 K HA -0.074 4.774 4.320 0.880 0.000 0.201 169 K C 1.888 178.461 176.600 -0.045 0.000 1.048 169 K CA 1.769 58.024 56.287 -0.053 0.000 0.956 169 K CB -0.074 32.394 32.500 -0.052 0.000 0.746 169 K HN 0.507 nan 8.250 nan 0.000 0.461 170 T N -3.143 111.386 114.554 -0.041 0.000 3.026 170 T HA 0.028 4.906 4.350 0.880 0.000 0.245 170 T C 0.774 175.454 174.700 -0.033 0.000 1.004 170 T CA -0.107 61.972 62.100 -0.035 0.000 1.069 170 T CB 0.057 68.907 68.868 -0.030 0.000 1.005 170 T HN 0.025 nan 8.240 nan 0.000 0.472 171 N N 2.070 120.749 118.700 -0.035 0.000 2.733 171 N HA 0.235 5.503 4.740 0.880 0.000 0.271 171 N C -2.114 173.371 175.510 -0.041 0.000 1.720 171 N CA -1.778 51.252 53.050 -0.034 0.000 0.803 171 N CB 1.671 40.143 38.487 -0.025 0.000 1.208 171 N HN 0.073 nan 8.380 nan 0.000 0.498 172 P HA -0.141 nan 4.420 nan 0.000 0.218 172 P C 0.256 177.496 177.300 -0.100 0.000 1.146 172 P CA 1.167 64.223 63.100 -0.073 0.000 0.813 172 P CB 0.391 32.042 31.700 -0.081 0.000 0.778 173 D N -0.473 119.875 120.400 -0.086 0.000 2.347 173 D HA -0.059 5.109 4.640 0.880 0.000 0.215 173 D C 0.712 176.981 176.300 -0.052 0.000 0.976 173 D CA 0.540 54.485 54.000 -0.092 0.000 0.884 173 D CB -0.683 40.079 40.800 -0.063 0.000 0.915 173 D HN 0.221 nan 8.370 nan 0.000 0.526 174 D N 1.148 121.530 120.400 -0.030 0.000 2.581 174 D HA -0.094 5.074 4.640 0.880 0.000 0.238 174 D C 0.627 176.942 176.300 0.025 0.000 1.145 174 D CA 0.235 54.234 54.000 -0.002 0.000 0.866 174 D CB 0.536 41.336 40.800 -0.001 0.000 1.151 174 D HN 0.064 nan 8.370 nan 0.000 0.500 175 R N 2.963 123.485 120.500 0.037 0.000 2.391 175 R HA 0.121 4.989 4.340 0.880 0.000 0.249 175 R C 0.701 177.034 176.300 0.055 0.000 0.957 175 R CA 0.098 56.238 56.100 0.067 0.000 1.093 175 R CB 0.479 30.817 30.300 0.064 0.000 1.156 175 R HN 0.250 nan 8.270 nan 0.000 0.526 176 R N 0.343 120.868 120.500 0.042 0.000 2.629 176 R HA 0.266 5.134 4.340 0.880 0.000 0.386 176 R C -0.256 176.068 176.300 0.040 0.000 1.071 176 R CA -0.156 55.962 56.100 0.030 0.000 1.104 176 R CB 0.617 30.924 30.300 0.012 0.000 1.370 176 R HN 0.064 nan 8.270 nan 0.000 0.574 177 I N 2.370 122.985 120.570 0.075 0.000 2.270 177 I HA 0.144 4.842 4.170 0.880 0.000 0.300 177 I C -0.185 176.018 176.117 0.142 0.000 1.186 177 I CA 0.436 61.805 61.300 0.114 0.000 1.431 177 I CB -0.086 38.017 38.000 0.172 0.000 1.485 177 I HN 0.049 nan 8.210 nan 0.000 0.650 178 I N 5.465 126.081 120.570 0.077 0.000 2.509 178 I HA 0.427 5.125 4.170 0.880 0.000 0.293 178 I C -0.345 175.788 176.117 0.026 0.000 1.020 178 I CA -0.701 60.627 61.300 0.048 0.000 1.088 178 I CB 2.322 40.325 38.000 0.006 0.000 1.267 178 I HN 0.458 nan 8.210 nan 0.000 0.430 179 M N 6.670 126.290 119.600 0.034 0.000 2.078 179 M HA 0.435 5.443 4.480 0.880 0.000 0.320 179 M C -1.489 174.855 176.300 0.073 0.000 0.969 179 M CA -0.104 55.188 55.300 -0.012 0.000 0.929 179 M CB 1.190 33.720 32.600 -0.118 0.000 1.504 179 M HN 0.684 nan 8.290 nan 0.000 0.419 180 C N 3.853 123.195 119.300 0.071 0.000 2.355 180 C HA 0.857 5.845 4.460 0.880 0.000 0.332 180 C C 1.130 176.375 174.990 0.425 0.000 1.255 180 C CA 0.044 59.179 59.018 0.195 0.000 1.792 180 C CB 0.858 28.609 27.740 0.019 0.000 2.300 180 C HN 1.011 nan 8.230 nan 0.000 0.515 181 A N 4.315 127.448 122.820 0.523 0.000 2.192 181 A HA 0.226 5.074 4.320 0.880 0.000 0.208 181 A C 0.637 178.427 177.584 0.344 0.000 1.220 181 A CA -0.189 52.123 52.037 0.459 0.000 0.900 181 A CB -0.105 19.164 19.000 0.448 0.000 0.937 181 A HN 0.881 nan 8.150 nan 0.000 0.487 182 W N 2.327 123.775 121.300 0.245 0.000 2.419 182 W HA 0.341 5.551 4.660 0.917 0.000 0.312 182 W C -1.024 175.640 176.519 0.241 0.000 1.323 182 W CA -0.035 57.416 57.345 0.177 0.000 1.293 182 W CB 0.455 30.009 29.460 0.157 0.000 1.324 182 W HN 0.210 nan 8.180 nan 0.000 0.512 183 N N 7.984 126.547 118.700 -0.229 0.000 2.573 183 N HA 0.221 5.489 4.740 0.880 0.000 0.262 183 N C -1.944 173.378 175.510 -0.312 0.000 1.029 183 N CA -1.895 51.073 53.050 -0.136 0.000 0.882 183 N CB 1.848 40.125 38.487 -0.349 0.000 1.204 183 N HN 0.057 nan 8.380 nan 0.000 0.519 184 P HA -0.187 nan 4.420 nan 0.000 0.216 184 P C 1.295 178.531 177.300 -0.107 0.000 1.154 184 P CA 1.227 64.276 63.100 -0.085 0.000 0.865 184 P CB 0.370 32.129 31.700 0.099 0.000 0.789 185 R N -0.375 120.073 120.500 -0.087 0.000 2.115 185 R HA -0.131 4.737 4.340 0.880 0.000 0.230 185 R C 1.008 177.235 176.300 -0.123 0.000 1.111 185 R CA 1.665 57.717 56.100 -0.080 0.000 0.976 185 R CB -0.407 29.856 30.300 -0.061 0.000 0.870 185 R HN 0.126 nan 8.270 nan 0.000 0.445 186 D N 0.201 120.482 120.400 -0.198 0.000 2.327 186 D HA -0.000 5.168 4.640 0.880 0.000 0.205 186 D C 1.917 178.070 176.300 -0.246 0.000 0.989 186 D CA 0.218 54.086 54.000 -0.221 0.000 0.873 186 D CB 0.060 40.696 40.800 -0.273 0.000 0.955 186 D HN 0.195 nan 8.370 nan 0.000 0.515 187 L N 1.607 122.650 121.223 -0.300 0.000 2.034 187 L HA -0.177 4.691 4.340 0.880 0.000 0.217 187 L C -0.533 176.255 176.870 -0.138 0.000 1.077 187 L CA 1.467 56.125 54.840 -0.303 0.000 0.769 187 L CB -2.132 39.717 42.059 -0.350 0.000 0.890 187 L HN 0.132 nan 8.230 nan 0.000 0.435 188 P HA -0.120 nan 4.420 nan 0.000 0.242 188 P C 1.251 178.623 177.300 0.120 0.000 1.198 188 P CA 1.289 64.397 63.100 0.014 0.000 0.756 188 P CB 0.146 31.844 31.700 -0.003 0.000 0.911 189 L N -2.439 118.806 121.223 0.036 0.000 2.840 189 L HA 0.278 5.146 4.340 0.880 0.000 0.249 189 L C 1.221 177.923 176.870 -0.281 0.000 1.119 189 L CA -0.081 54.754 54.840 -0.009 0.000 0.930 189 L CB 0.114 42.095 42.059 -0.130 0.000 1.295 189 L HN -0.109 nan 8.230 nan 0.000 0.534 190 M N -0.019 119.457 119.600 -0.206 0.000 2.217 190 M HA 0.163 5.171 4.480 0.880 0.000 0.354 190 M C 1.381 177.619 176.300 -0.103 0.000 1.225 190 M CA -0.010 55.131 55.300 -0.265 0.000 1.137 190 M CB 1.479 33.924 32.600 -0.258 0.000 1.576 190 M HN 0.066 nan 8.290 nan 0.000 0.461 191 A N 3.658 126.397 122.820 -0.135 0.000 2.015 191 A HA 0.093 4.941 4.320 0.880 0.000 0.219 191 A C 0.512 178.264 177.584 0.280 0.000 1.163 191 A CA 1.103 53.216 52.037 0.126 0.000 0.646 191 A CB 0.116 19.216 19.000 0.167 0.000 0.806 191 A HN 0.632 nan 8.150 nan 0.000 0.448 192 L N -0.550 120.766 121.223 0.155 0.000 2.676 192 L HA 0.477 5.345 4.340 0.880 0.000 0.262 192 L C -3.081 173.841 176.870 0.088 0.000 0.965 192 L CA -1.857 53.109 54.840 0.211 0.000 0.920 192 L CB 1.550 43.818 42.059 0.349 0.000 1.260 192 L HN -0.166 nan 8.230 nan 0.000 0.422 193 P HA 0.165 nan 4.420 nan 0.000 0.265 193 P C -2.502 174.885 177.300 0.145 0.000 1.187 193 P CA -0.461 62.635 63.100 -0.007 0.000 0.766 193 P CB -0.162 31.581 31.700 0.071 0.000 0.820 194 P HA -0.051 nan 4.420 nan 0.000 0.261 194 P C 0.322 177.852 177.300 0.384 0.000 1.183 194 P CA 0.358 63.543 63.100 0.142 0.000 0.761 194 P CB 0.102 31.801 31.700 -0.002 0.000 0.785 195 C N 1.916 121.390 119.300 0.290 0.000 2.448 195 C HA -0.042 4.946 4.460 0.880 0.000 0.280 195 C C 1.050 176.081 174.990 0.069 0.000 1.398 195 C CA 0.520 59.609 59.018 0.120 0.000 1.774 195 C CB -1.393 26.323 27.740 -0.039 0.000 1.888 195 C HN 0.561 nan 8.230 nan 0.000 0.519 196 H N 0.235 119.646 119.070 0.567 0.000 2.680 196 H HA 0.390 5.467 4.556 0.867 0.000 0.260 196 H C 1.044 176.702 175.328 0.550 0.000 1.328 196 H CA 0.154 56.496 56.048 0.491 0.000 1.269 196 H CB 0.250 30.314 29.762 0.503 0.000 1.446 196 H HN 0.274 nan 8.280 nan 0.000 0.527 197 A N 3.662 126.798 122.820 0.527 0.000 1.892 197 A HA -0.051 4.797 4.320 0.880 0.000 0.218 197 A C 0.839 178.695 177.584 0.453 0.000 1.188 197 A CA 1.739 54.066 52.037 0.483 0.000 0.631 197 A CB -0.123 19.031 19.000 0.257 0.000 0.822 197 A HN 0.589 nan 8.150 nan 0.000 0.447 198 L N -5.643 115.813 121.223 0.390 0.000 2.940 198 L HA 0.641 5.509 4.340 0.880 0.000 0.270 198 L C -0.809 176.186 176.870 0.208 0.000 1.030 198 L CA -1.150 53.869 54.840 0.298 0.000 0.928 198 L CB 1.099 43.263 42.059 0.176 0.000 1.506 198 L HN 0.582 nan 8.230 nan 0.000 0.405 199 C N -0.636 118.733 119.300 0.116 0.000 2.994 199 C HA 0.904 5.892 4.460 0.880 0.000 0.305 199 C C -0.787 174.110 174.990 -0.154 0.000 1.251 199 C CA -0.368 58.629 59.018 -0.036 0.000 1.478 199 C CB 1.491 29.217 27.740 -0.023 0.000 1.922 199 C HN 1.192 nan 8.230 nan 0.000 0.472 200 Q N 0.976 120.628 119.800 -0.248 0.000 2.356 200 Q HA 0.711 5.579 4.340 0.880 0.000 0.270 200 Q C -1.832 173.979 176.000 -0.316 0.000 1.058 200 Q CA -0.380 55.312 55.803 -0.184 0.000 0.802 200 Q CB 1.621 30.329 28.738 -0.050 0.000 1.303 200 Q HN 0.739 nan 8.270 nan 0.000 0.444 201 F N 2.103 122.108 119.950 0.092 0.000 2.432 201 F HA 0.530 5.602 4.527 0.909 0.000 0.329 201 F C -0.609 175.297 175.800 0.177 0.000 1.076 201 F CA -0.511 57.559 58.000 0.118 0.000 1.018 201 F CB 1.246 40.285 39.000 0.065 0.000 1.201 201 F HN 0.502 nan 8.300 nan 0.000 0.489 202 Y N 0.842 121.265 120.300 0.205 0.000 2.513 202 Y HA 0.702 5.786 4.550 0.890 0.000 0.340 202 Y C -1.957 174.001 175.900 0.096 0.000 1.055 202 Y CA -1.035 57.130 58.100 0.110 0.000 1.020 202 Y CB 1.649 40.145 38.460 0.061 0.000 1.301 202 Y HN 0.350 nan 8.280 nan 0.000 0.453 203 V N 6.431 126.110 119.914 -0.391 0.000 2.588 203 V HA 0.804 5.452 4.120 0.880 0.000 0.304 203 V C -1.252 174.551 176.094 -0.486 0.000 1.042 203 V CA -0.840 61.283 62.300 -0.296 0.000 0.877 203 V CB 1.498 33.232 31.823 -0.149 0.000 0.996 203 V HN 0.656 nan 8.190 nan 0.000 0.425 204 V N 4.271 124.037 119.914 -0.246 0.000 3.000 204 V HA 0.503 5.151 4.120 0.880 0.000 0.300 204 V C -0.243 175.825 176.094 -0.042 0.000 1.251 204 V CA -0.559 61.644 62.300 -0.161 0.000 0.972 204 V CB 2.296 34.054 31.823 -0.107 0.000 1.065 204 V HN 0.965 nan 8.190 nan 0.000 0.431 205 N N 3.358 122.038 118.700 -0.033 0.000 2.721 205 N HA -0.179 5.089 4.740 0.880 0.000 0.249 205 N C 0.662 176.165 175.510 -0.012 0.000 1.072 205 N CA 1.408 54.451 53.050 -0.012 0.000 0.710 205 N CB -1.075 37.418 38.487 0.010 0.000 0.993 205 N HN 1.093 nan 8.380 nan 0.000 0.547 206 S N -2.358 113.326 115.700 -0.026 0.000 3.261 206 S HA -0.239 4.759 4.470 0.880 0.000 0.287 206 S C -0.021 174.570 174.600 -0.014 0.000 1.281 206 S CA 1.366 59.552 58.200 -0.023 0.000 1.053 206 S CB -0.721 62.468 63.200 -0.018 0.000 1.251 206 S HN 0.642 nan 8.310 nan 0.000 0.659 207 E N 0.108 120.307 120.200 -0.001 0.000 2.171 207 E HA 0.550 5.428 4.350 0.880 0.000 0.271 207 E C -0.527 176.100 176.600 0.046 0.000 0.916 207 E CA -0.826 55.586 56.400 0.021 0.000 0.774 207 E CB 1.642 31.369 29.700 0.044 0.000 1.128 207 E HN 0.199 nan 8.360 nan 0.000 0.403 208 L N 2.157 123.412 121.223 0.054 0.000 2.264 208 L HA 0.340 5.208 4.340 0.880 0.000 0.289 208 L C -0.761 176.219 176.870 0.183 0.000 1.044 208 L CA 0.166 55.072 54.840 0.112 0.000 0.807 208 L CB 1.314 43.420 42.059 0.079 0.000 1.192 208 L HN 0.340 nan 8.230 nan 0.000 0.425 209 S N 3.486 119.349 115.700 0.273 0.000 2.607 209 S HA 0.705 5.703 4.470 0.880 0.000 0.303 209 S C -1.324 173.447 174.600 0.286 0.000 1.086 209 S CA -0.602 57.755 58.200 0.261 0.000 0.995 209 S CB 1.629 64.966 63.200 0.228 0.000 1.084 209 S HN 0.836 nan 8.310 nan 0.000 0.507 210 C N 2.333 121.760 119.300 0.212 0.000 2.608 210 C HA 0.679 5.667 4.460 0.880 0.000 0.325 210 C C -1.073 173.960 174.990 0.071 0.000 1.147 210 C CA -0.368 58.682 59.018 0.054 0.000 1.359 210 C CB 0.760 28.560 27.740 0.102 0.000 1.912 210 C HN 0.979 nan 8.230 nan 0.000 0.466 211 Q N 4.085 123.832 119.800 -0.088 0.000 2.333 211 Q HA 0.714 5.582 4.340 0.880 0.000 0.267 211 Q C -1.529 174.426 176.000 -0.074 0.000 1.012 211 Q CA -0.636 55.101 55.803 -0.111 0.000 0.824 211 Q CB 1.738 30.399 28.738 -0.129 0.000 1.290 211 Q HN 0.827 nan 8.270 nan 0.000 0.449 212 L N 4.335 125.525 121.223 -0.056 0.000 2.317 212 L HA 0.449 5.317 4.340 0.880 0.000 0.281 212 L C -1.906 174.954 176.870 -0.018 0.000 1.024 212 L CA -0.493 54.310 54.840 -0.061 0.000 0.810 212 L CB 1.351 43.323 42.059 -0.145 0.000 1.240 212 L HN 0.730 nan 8.230 nan 0.000 0.427 213 Y N 4.339 124.620 120.300 -0.032 0.000 2.593 213 Y HA 0.408 4.879 4.550 -0.131 0.000 0.331 213 Y C -0.327 175.608 175.900 0.059 0.000 0.986 213 Y CA -0.255 57.828 58.100 -0.027 0.000 1.262 213 Y CB 0.701 39.137 38.460 -0.039 0.000 1.098 213 Y HN 0.746 nan 8.280 nan 0.000 0.506 214 Q N 6.361 125.997 119.800 -0.274 0.000 2.360 214 Q HA 0.224 5.092 4.340 0.880 0.000 0.254 214 Q C 1.050 176.913 176.000 -0.228 0.000 0.975 214 Q CA -0.574 55.222 55.803 -0.013 0.000 0.912 214 Q CB 0.753 29.609 28.738 0.197 0.000 1.212 214 Q HN 0.951 nan 8.270 nan 0.000 0.452 215 R N 1.499 122.005 120.500 0.010 0.000 2.152 215 R HA 0.025 4.893 4.340 0.880 0.000 0.232 215 R C 0.234 176.593 176.300 0.097 0.000 1.117 215 R CA 0.848 56.996 56.100 0.080 0.000 0.981 215 R CB 0.213 30.597 30.300 0.139 0.000 0.870 215 R HN 0.303 nan 8.270 nan 0.000 0.451 216 S N -0.424 115.353 115.700 0.127 0.000 2.677 216 S HA 0.566 5.564 4.470 0.880 0.000 0.283 216 S C -1.055 173.654 174.600 0.182 0.000 1.159 216 S CA -0.582 57.757 58.200 0.230 0.000 1.001 216 S CB 1.886 65.265 63.200 0.297 0.000 1.032 216 S HN 0.448 nan 8.310 nan 0.000 0.487 217 G N 2.501 111.335 108.800 0.057 0.000 2.675 217 G HA2 0.382 4.870 3.960 0.880 0.000 0.297 217 G HA3 0.382 4.870 3.960 0.880 0.000 0.297 217 G C -1.101 173.503 174.900 -0.494 0.000 1.399 217 G CA -0.511 44.546 45.100 -0.072 0.000 0.981 217 G HN 0.618 nan 8.290 nan 0.000 0.519 218 D N 3.920 124.208 120.400 -0.187 0.000 2.383 218 D HA 0.055 5.223 4.640 0.880 0.000 0.245 218 D C 1.716 178.070 176.300 0.090 0.000 1.263 218 D CA -0.569 53.405 54.000 -0.043 0.000 0.936 218 D CB 0.651 41.661 40.800 0.351 0.000 1.053 218 D HN 0.120 nan 8.370 nan 0.000 0.507 219 M N 2.520 122.132 119.600 0.021 0.000 2.144 219 M HA -0.065 4.943 4.480 0.880 0.000 0.260 219 M C 1.967 178.455 176.300 0.314 0.000 1.067 219 M CA 1.196 56.597 55.300 0.169 0.000 1.095 219 M CB -1.227 31.402 32.600 0.048 0.000 1.365 219 M HN 0.467 nan 8.290 nan 0.000 0.406 220 G N -0.619 108.375 108.800 0.324 0.000 2.396 220 G HA2 -0.016 4.472 3.960 0.880 0.000 0.214 220 G HA3 -0.016 4.472 3.960 0.880 0.000 0.214 220 G C 1.698 176.689 174.900 0.151 0.000 1.166 220 G CA 0.151 45.408 45.100 0.262 0.000 0.793 220 G HN 0.335 nan 8.290 nan 0.000 0.533 221 L N -0.292 121.047 121.223 0.193 0.000 2.228 221 L HA 0.249 5.117 4.340 0.880 0.000 0.196 221 L C 3.077 180.023 176.870 0.127 0.000 1.162 221 L CA 0.960 55.867 54.840 0.111 0.000 0.801 221 L CB -0.545 41.584 42.059 0.117 0.000 0.983 221 L HN 0.280 nan 8.230 nan 0.000 0.471 222 G N -0.567 108.318 108.800 0.141 0.000 2.421 222 G HA2 -0.201 4.287 3.960 0.880 0.000 0.216 222 G HA3 -0.201 4.287 3.960 0.880 0.000 0.216 222 G C 1.541 176.594 174.900 0.256 0.000 1.171 222 G CA 0.954 46.149 45.100 0.158 0.000 0.775 222 G HN 0.202 nan 8.290 nan 0.000 0.543 223 V N 2.234 122.308 119.914 0.266 0.000 2.231 223 V HA -0.173 4.475 4.120 0.880 0.000 0.248 223 V C 0.543 176.731 176.094 0.156 0.000 1.054 223 V CA 2.573 65.043 62.300 0.283 0.000 1.015 223 V CB -1.276 30.791 31.823 0.406 0.000 0.638 223 V HN 0.302 nan 8.190 nan 0.000 0.444 224 P HA -0.207 nan 4.420 nan 0.000 0.215 224 P C 1.746 179.054 177.300 0.013 0.000 1.157 224 P CA 1.677 64.717 63.100 -0.101 0.000 0.874 224 P CB -0.146 31.479 31.700 -0.125 0.000 0.790 225 F N 0.427 120.367 119.950 -0.017 0.000 2.102 225 F HA -0.221 4.831 4.527 0.875 0.000 0.298 225 F C 1.896 177.692 175.800 -0.008 0.000 1.105 225 F CA 1.767 59.764 58.000 -0.004 0.000 1.239 225 F CB -0.789 38.225 39.000 0.023 0.000 0.991 225 F HN -0.108 nan 8.300 nan 0.000 0.474 226 N N 0.485 119.386 118.700 0.336 0.000 2.069 226 N HA -0.226 5.042 4.740 0.880 0.000 0.191 226 N C 1.929 177.449 175.510 0.017 0.000 1.031 226 N CA 1.694 54.896 53.050 0.254 0.000 0.852 226 N CB -0.287 38.413 38.487 0.355 0.000 1.018 226 N HN 0.282 nan 8.380 nan 0.000 0.423 227 I N 1.117 121.614 120.570 -0.122 0.000 2.264 227 I HA -0.283 4.415 4.170 0.880 0.000 0.248 227 I C 2.444 178.296 176.117 -0.443 0.000 1.111 227 I CA 0.900 62.028 61.300 -0.287 0.000 1.382 227 I CB -0.323 37.463 38.000 -0.357 0.000 1.060 227 I HN 0.212 nan 8.210 nan 0.000 0.418 228 A N -0.489 122.147 122.820 -0.307 0.000 1.929 228 A HA -0.198 4.650 4.320 0.880 0.000 0.216 228 A C 2.466 179.941 177.584 -0.181 0.000 1.176 228 A CA 1.874 53.780 52.037 -0.218 0.000 0.628 228 A CB -0.696 18.255 19.000 -0.083 0.000 0.816 228 A HN 0.386 nan 8.150 nan 0.000 0.444 229 S N -1.452 114.101 115.700 -0.245 0.000 2.353 229 S HA -0.208 4.790 4.470 0.880 0.000 0.222 229 S C 1.888 176.292 174.600 -0.326 0.000 1.035 229 S CA 1.814 59.863 58.200 -0.252 0.000 1.025 229 S CB -0.526 62.620 63.200 -0.089 0.000 0.902 229 S HN 0.625 nan 8.310 nan 0.000 0.440 230 Y N 1.259 121.323 120.300 -0.393 0.000 2.395 230 Y HA 0.196 5.293 4.550 0.913 0.000 0.293 230 Y C 2.610 178.187 175.900 -0.538 0.000 1.123 230 Y CA 0.646 58.462 58.100 -0.474 0.000 1.227 230 Y CB -0.480 37.574 38.460 -0.678 0.000 1.012 230 Y HN 0.384 nan 8.280 nan 0.000 0.552 231 A N -0.149 122.311 122.820 -0.599 0.000 1.902 231 A HA -0.183 4.665 4.320 0.880 0.000 0.217 231 A C 2.106 179.727 177.584 0.062 0.000 1.181 231 A CA 1.577 53.358 52.037 -0.428 0.000 0.623 231 A CB -0.961 17.468 19.000 -0.953 0.000 0.818 231 A HN 0.428 nan 8.150 nan 0.000 0.443 232 L N -0.675 120.636 121.223 0.147 0.000 2.046 232 L HA -0.103 4.765 4.340 0.880 0.000 0.208 232 L C 2.217 179.108 176.870 0.035 0.000 1.077 232 L CA 2.047 57.002 54.840 0.191 0.000 0.747 232 L CB -0.655 41.377 42.059 -0.045 0.000 0.896 232 L HN 0.345 nan 8.230 nan 0.000 0.432 233 L N -0.835 120.354 121.223 -0.057 0.000 2.046 233 L HA -0.186 4.682 4.340 0.880 0.000 0.208 233 L C 2.298 179.224 176.870 0.093 0.000 1.077 233 L CA 2.509 57.328 54.840 -0.034 0.000 0.747 233 L CB -1.092 40.904 42.059 -0.105 0.000 0.896 233 L HN 0.366 nan 8.230 nan 0.000 0.432 234 T N -1.606 113.056 114.554 0.180 0.000 2.788 234 T HA -0.209 4.669 4.350 0.880 0.000 0.268 234 T C 1.713 176.513 174.700 0.166 0.000 1.044 234 T CA 1.843 64.085 62.100 0.236 0.000 1.139 234 T CB -0.544 68.475 68.868 0.252 0.000 0.867 234 T HN 0.361 nan 8.240 nan 0.000 0.454 235 Y N 1.097 121.460 120.300 0.105 0.000 2.181 235 Y HA -0.073 5.003 4.550 0.877 0.000 0.288 235 Y C 2.586 178.554 175.900 0.113 0.000 1.146 235 Y CA 1.177 59.354 58.100 0.129 0.000 1.164 235 Y CB -0.374 38.186 38.460 0.167 0.000 0.982 235 Y HN 0.138 nan 8.280 nan 0.000 0.515 236 M N -1.131 118.566 119.600 0.162 0.000 2.067 236 M HA -0.238 4.770 4.480 0.880 0.000 0.260 236 M C 1.894 178.333 176.300 0.231 0.000 1.069 236 M CA 1.698 57.012 55.300 0.023 0.000 1.117 236 M CB -0.519 31.942 32.600 -0.232 0.000 1.334 236 M HN 0.205 nan 8.290 nan 0.000 0.407 237 I N 0.657 121.288 120.570 0.101 0.000 2.286 237 I HA -0.186 4.512 4.170 0.880 0.000 0.248 237 I C 2.670 178.810 176.117 0.037 0.000 1.115 237 I CA 1.442 62.752 61.300 0.017 0.000 1.392 237 I CB -0.977 36.890 38.000 -0.221 0.000 1.065 237 I HN 0.210 nan 8.210 nan 0.000 0.418 238 A N -0.501 122.352 122.820 0.055 0.000 1.933 238 A HA -0.297 4.551 4.320 0.880 0.000 0.218 238 A C 2.310 179.944 177.584 0.083 0.000 1.175 238 A CA 2.115 54.170 52.037 0.031 0.000 0.628 238 A CB -1.010 17.974 19.000 -0.026 0.000 0.814 238 A HN 0.550 nan 8.150 nan 0.000 0.444 239 H N 0.868 119.997 119.070 0.098 0.000 2.293 239 H HA -0.089 4.994 4.556 0.879 0.000 0.300 239 H C 1.796 177.194 175.328 0.117 0.000 1.082 239 H CA 2.117 58.254 56.048 0.148 0.000 1.308 239 H CB -0.328 29.618 29.762 0.306 0.000 1.375 239 H HN 0.532 nan 8.280 nan 0.000 0.495 240 I N -0.918 119.741 120.570 0.148 0.000 3.001 240 I HA -0.029 4.669 4.170 0.880 0.000 0.268 240 I C 1.357 177.442 176.117 -0.053 0.000 1.267 240 I CA 1.519 62.823 61.300 0.005 0.000 1.472 240 I CB -0.303 37.752 38.000 0.092 0.000 1.089 240 I HN 0.350 nan 8.210 nan 0.000 0.468 241 T N -2.668 111.860 114.554 -0.042 0.000 3.054 241 T HA 0.441 5.319 4.350 0.880 0.000 0.255 241 T C 1.454 176.114 174.700 -0.066 0.000 1.035 241 T CA 0.237 62.301 62.100 -0.059 0.000 0.941 241 T CB 0.267 69.099 68.868 -0.061 0.000 1.026 241 T HN 0.642 nan 8.240 nan 0.000 0.533 242 G N 1.370 110.119 108.800 -0.084 0.000 2.198 242 G HA2 -0.204 4.284 3.960 0.880 0.000 0.260 242 G HA3 -0.204 4.284 3.960 0.880 0.000 0.260 242 G C -0.162 174.709 174.900 -0.049 0.000 1.025 242 G CA 0.463 45.516 45.100 -0.079 0.000 0.769 242 G HN 0.638 nan 8.290 nan 0.000 0.507 243 L N -1.350 119.850 121.223 -0.038 0.000 2.304 243 L HA 0.680 5.548 4.340 0.880 0.000 0.268 243 L C 0.537 177.391 176.870 -0.027 0.000 1.010 243 L CA -1.260 53.563 54.840 -0.029 0.000 0.813 243 L CB 1.477 43.519 42.059 -0.028 0.000 1.315 243 L HN 0.003 nan 8.230 nan 0.000 0.445 244 K N 0.966 121.347 120.400 -0.031 0.000 2.138 244 K HA 0.429 5.277 4.320 0.880 0.000 0.263 244 K C -2.529 174.021 176.600 -0.084 0.000 0.965 244 K CA -1.751 54.504 56.287 -0.053 0.000 0.868 244 K CB 1.144 33.627 32.500 -0.028 0.000 1.083 244 K HN 0.168 nan 8.250 nan 0.000 0.443 245 P HA -0.033 nan 4.420 nan 0.000 0.268 245 P C -0.137 177.119 177.300 -0.074 0.000 1.204 245 P CA 0.157 63.124 63.100 -0.222 0.000 0.768 245 P CB 1.096 32.400 31.700 -0.660 0.000 0.842 246 G N 2.325 111.135 108.800 0.016 0.000 2.529 246 G HA2 0.134 4.622 3.960 0.880 0.000 0.220 246 G HA3 0.134 4.622 3.960 0.880 0.000 0.220 246 G C -0.478 174.474 174.900 0.086 0.000 1.976 246 G CA 0.204 45.341 45.100 0.061 0.000 0.789 246 G HN 0.385 nan 8.290 nan 0.000 0.695 247 D N -0.832 119.638 120.400 0.116 0.000 2.527 247 D HA 0.488 5.656 4.640 0.880 0.000 0.233 247 D C -1.741 174.679 176.300 0.200 0.000 1.063 247 D CA -0.405 53.668 54.000 0.122 0.000 0.880 247 D CB 2.699 43.529 40.800 0.050 0.000 1.457 247 D HN 0.055 nan 8.370 nan 0.000 0.475 248 F N 2.320 122.312 119.950 0.070 0.000 2.403 248 F HA 0.483 5.547 4.527 0.896 0.000 0.355 248 F C -1.305 174.555 175.800 0.100 0.000 1.119 248 F CA -0.959 57.094 58.000 0.087 0.000 1.007 248 F CB 0.434 39.492 39.000 0.096 0.000 1.194 248 F HN 0.083 nan 8.300 nan 0.000 0.443 249 I N 6.337 126.575 120.570 -0.552 0.000 2.312 249 I HA 0.215 4.912 4.170 0.880 0.000 0.290 249 I C -0.137 175.481 176.117 -0.832 0.000 1.008 249 I CA -0.247 60.715 61.300 -0.563 0.000 1.226 249 I CB 0.885 38.702 38.000 -0.305 0.000 1.371 249 I HN 0.568 nan 8.210 nan 0.000 0.468 250 H N 5.556 124.138 119.070 -0.814 0.000 2.594 250 H HA 0.439 5.533 4.556 0.896 0.000 0.304 250 H C -0.952 174.198 175.328 -0.297 0.000 1.068 250 H CA -0.412 55.319 56.048 -0.528 0.000 1.308 250 H CB 0.829 30.514 29.762 -0.128 0.000 1.409 250 H HN 0.518 nan 8.280 nan 0.000 0.460 251 T N 6.746 121.052 114.554 -0.414 0.000 2.807 251 T HA 0.349 5.227 4.350 0.880 0.000 0.279 251 T C -0.214 174.073 174.700 -0.688 0.000 0.993 251 T CA -0.612 61.202 62.100 -0.476 0.000 0.970 251 T CB 1.007 69.685 68.868 -0.316 0.000 0.950 251 T HN 0.448 nan 8.240 nan 0.000 0.441 252 L N 1.988 122.823 121.223 -0.647 0.000 2.342 252 L HA 0.675 5.543 4.340 0.880 0.000 0.271 252 L C 1.211 177.723 176.870 -0.598 0.000 1.008 252 L CA -0.603 53.879 54.840 -0.597 0.000 0.818 252 L CB 1.823 43.621 42.059 -0.435 0.000 1.296 252 L HN 0.822 nan 8.230 nan 0.000 0.427 253 G N 0.050 108.538 108.800 -0.520 0.000 2.568 253 G HA2 -0.061 4.427 3.960 0.880 0.000 0.212 253 G HA3 -0.061 4.427 3.960 0.880 0.000 0.212 253 G C -0.183 174.611 174.900 -0.178 0.000 1.821 253 G CA 0.009 44.831 45.100 -0.464 0.000 0.904 253 G HN 0.559 nan 8.290 nan 0.000 0.566 254 D N 1.823 122.336 120.400 0.189 0.000 2.402 254 D HA 0.459 5.627 4.640 0.880 0.000 0.235 254 D C 0.011 176.454 176.300 0.238 0.000 1.226 254 D CA -0.287 53.902 54.000 0.315 0.000 0.918 254 D CB 0.541 41.532 40.800 0.319 0.000 1.043 254 D HN 0.279 nan 8.370 nan 0.000 0.506 255 A N 5.638 128.522 122.820 0.106 0.000 2.302 255 A HA 0.423 5.270 4.320 0.880 0.000 0.295 255 A C -0.167 177.445 177.584 0.046 0.000 1.235 255 A CA -0.510 51.526 52.037 -0.002 0.000 0.876 255 A CB 0.215 19.191 19.000 -0.039 0.000 1.133 255 A HN 0.711 nan 8.150 nan 0.000 0.533 256 H N 0.940 119.992 119.070 -0.030 0.000 2.768 256 H HA 0.641 5.723 4.556 0.877 0.000 0.371 256 H C -1.641 173.616 175.328 -0.118 0.000 1.151 256 H CA -1.239 54.743 56.048 -0.109 0.000 1.165 256 H CB 1.209 30.837 29.762 -0.222 0.000 1.722 256 H HN 0.409 nan 8.280 nan 0.000 0.543 257 I N 2.948 123.506 120.570 -0.019 0.000 2.362 257 I HA 0.157 4.855 4.170 0.880 0.000 0.289 257 I C -0.418 175.667 176.117 -0.054 0.000 0.994 257 I CA -0.763 60.544 61.300 0.012 0.000 1.158 257 I CB 0.788 38.813 38.000 0.042 0.000 1.315 257 I HN 0.446 nan 8.210 nan 0.000 0.451 258 Y N 5.090 125.383 120.300 -0.011 0.000 2.457 258 Y HA 0.041 5.120 4.550 0.881 0.000 0.341 258 Y C 1.460 177.288 175.900 -0.121 0.000 1.240 258 Y CA -0.053 57.955 58.100 -0.153 0.000 1.437 258 Y CB 0.698 38.878 38.460 -0.468 0.000 1.328 258 Y HN 0.498 nan 8.280 nan 0.000 0.588 259 L N 1.327 122.597 121.223 0.080 0.000 2.083 259 L HA -0.236 4.632 4.340 0.880 0.000 0.209 259 L C 1.782 178.695 176.870 0.071 0.000 1.083 259 L CA 1.411 56.286 54.840 0.058 0.000 0.752 259 L CB -0.484 41.603 42.059 0.048 0.000 0.899 259 L HN 0.742 nan 8.230 nan 0.000 0.433 260 N N -0.864 117.871 118.700 0.058 0.000 2.501 260 N HA -0.153 5.115 4.740 0.880 0.000 0.195 260 N C 0.932 176.605 175.510 0.273 0.000 1.213 260 N CA 0.664 53.780 53.050 0.111 0.000 0.864 260 N CB -0.426 38.111 38.487 0.083 0.000 0.999 260 N HN 0.566 nan 8.380 nan 0.000 0.454 261 H N -0.777 118.358 119.070 0.107 0.000 2.986 261 H HA 0.338 5.421 4.556 0.878 0.000 0.267 261 H C 1.489 176.862 175.328 0.075 0.000 1.072 261 H CA -0.401 55.707 56.048 0.100 0.000 1.202 261 H CB 0.800 30.649 29.762 0.145 0.000 1.535 261 H HN 0.079 nan 8.280 nan 0.000 0.522 262 I N 0.987 121.664 120.570 0.178 0.000 2.226 262 I HA -0.217 4.481 4.170 0.880 0.000 0.245 262 I C 2.242 178.406 176.117 0.078 0.000 1.100 262 I CA 1.098 62.460 61.300 0.104 0.000 1.374 262 I CB 0.033 38.074 38.000 0.067 0.000 1.057 262 I HN 0.237 nan 8.210 nan 0.000 0.413 263 E N 1.000 121.245 120.200 0.075 0.000 2.017 263 E HA -0.156 4.722 4.350 0.880 0.000 0.193 263 E C -0.266 176.361 176.600 0.046 0.000 0.997 263 E CA 1.529 57.959 56.400 0.051 0.000 0.804 263 E CB -1.788 27.939 29.700 0.046 0.000 0.757 263 E HN 0.385 nan 8.360 nan 0.000 0.448 264 P HA -0.115 nan 4.420 nan 0.000 0.218 264 P C 1.799 179.121 177.300 0.037 0.000 1.149 264 P CA 1.048 64.168 63.100 0.033 0.000 0.817 264 P CB -0.052 31.658 31.700 0.017 0.000 0.785 265 L N -0.460 120.799 121.223 0.059 0.000 2.093 265 L HA -0.109 4.759 4.340 0.880 0.000 0.208 265 L C 2.704 179.597 176.870 0.037 0.000 1.085 265 L CA 1.505 56.382 54.840 0.062 0.000 0.755 265 L CB -0.652 41.456 42.059 0.081 0.000 0.904 265 L HN -0.064 nan 8.230 nan 0.000 0.435 266 K N 0.138 120.556 120.400 0.030 0.000 2.097 266 K HA -0.152 4.696 4.320 0.880 0.000 0.206 266 K C 2.029 178.631 176.600 0.003 0.000 1.049 266 K CA 1.294 57.590 56.287 0.014 0.000 0.933 266 K CB -0.147 32.362 32.500 0.014 0.000 0.717 266 K HN 0.275 nan 8.250 nan 0.000 0.442 267 I N 0.975 121.548 120.570 0.005 0.000 2.252 267 I HA -0.290 4.408 4.170 0.880 0.000 0.245 267 I C 2.781 178.882 176.117 -0.027 0.000 1.102 267 I CA 1.162 62.456 61.300 -0.009 0.000 1.385 267 I CB -0.221 37.777 38.000 -0.003 0.000 1.064 267 I HN 0.265 nan 8.210 nan 0.000 0.414 268 Q N 1.233 121.026 119.800 -0.012 0.000 2.124 268 Q HA -0.202 4.666 4.340 0.880 0.000 0.202 268 Q C 2.317 178.293 176.000 -0.040 0.000 0.977 268 Q CA 1.501 57.291 55.803 -0.022 0.000 0.850 268 Q CB -0.052 28.712 28.738 0.042 0.000 0.901 268 Q HN 0.512 nan 8.270 nan 0.000 0.429 269 L N 0.373 121.588 121.223 -0.014 0.000 2.265 269 L HA -0.187 4.681 4.340 0.880 0.000 0.215 269 L C 2.152 178.995 176.870 -0.045 0.000 1.117 269 L CA 0.960 55.789 54.840 -0.019 0.000 0.782 269 L CB -0.168 41.886 42.059 -0.008 0.000 0.914 269 L HN 0.333 nan 8.230 nan 0.000 0.441 270 Q N -0.288 119.478 119.800 -0.057 0.000 2.432 270 Q HA 0.018 4.886 4.340 0.880 0.000 0.205 270 Q C 0.253 176.189 176.000 -0.106 0.000 0.945 270 Q CA 0.258 56.023 55.803 -0.062 0.000 0.924 270 Q CB 0.222 28.933 28.738 -0.045 0.000 1.016 270 Q HN 0.458 nan 8.270 nan 0.000 0.503 271 R N 1.278 121.664 120.500 -0.190 0.000 2.308 271 R HA 0.165 5.033 4.340 0.880 0.000 0.305 271 R C -0.147 175.993 176.300 -0.267 0.000 1.053 271 R CA -0.346 55.526 56.100 -0.380 0.000 0.957 271 R CB 0.845 30.671 30.300 -0.790 0.000 1.022 271 R HN -0.038 nan 8.270 nan 0.000 0.461 272 E N 5.076 125.193 120.200 -0.138 0.000 2.259 272 E HA 0.145 5.023 4.350 0.880 0.000 0.281 272 E C -2.059 174.555 176.600 0.024 0.000 1.037 272 E CA -1.963 54.417 56.400 -0.033 0.000 0.854 272 E CB 1.088 30.801 29.700 0.023 0.000 1.051 272 E HN 0.347 nan 8.360 nan 0.000 0.409 273 P HA 0.097 nan 4.420 nan 0.000 0.269 273 P C -0.561 176.635 177.300 -0.173 0.000 1.215 273 P CA 0.053 62.996 63.100 -0.262 0.000 0.780 273 P CB 0.914 32.158 31.700 -0.760 0.000 0.898 274 R N 2.273 122.721 120.500 -0.087 0.000 2.668 274 R HA 0.493 5.361 4.340 0.880 0.000 0.279 274 R C -2.228 174.160 176.300 0.148 0.000 0.976 274 R CA -2.299 53.808 56.100 0.013 0.000 0.978 274 R CB 0.043 30.323 30.300 -0.034 0.000 1.133 274 R HN 0.324 nan 8.270 nan 0.000 0.484 275 P HA -0.168 nan 4.420 nan 0.000 0.261 275 P C -0.659 176.764 177.300 0.206 0.000 1.165 275 P CA 0.643 63.825 63.100 0.137 0.000 0.759 275 P CB 0.253 32.004 31.700 0.084 0.000 0.772 276 F N 5.256 125.284 119.950 0.129 0.000 2.553 276 F HA 0.103 5.157 4.527 0.879 0.000 0.356 276 F C -0.962 174.897 175.800 0.098 0.000 1.142 276 F CA -1.467 56.613 58.000 0.134 0.000 1.322 276 F CB -0.759 38.269 39.000 0.047 0.000 1.126 276 F HN 0.331 nan 8.300 nan 0.000 0.599 277 P HA 0.216 nan 4.420 nan 0.000 0.297 277 P C -1.274 176.054 177.300 0.047 0.000 1.303 277 P CA -0.474 62.709 63.100 0.138 0.000 0.753 277 P CB 1.155 32.890 31.700 0.058 0.000 1.281 278 K N -0.898 119.468 120.400 -0.056 0.000 2.340 278 K HA 0.574 5.422 4.320 0.880 0.000 0.244 278 K C -0.958 175.480 176.600 -0.271 0.000 0.973 278 K CA -0.944 55.297 56.287 -0.078 0.000 0.828 278 K CB 1.432 33.923 32.500 -0.014 0.000 1.226 278 K HN 0.220 nan 8.250 nan 0.000 0.437 279 L N 2.241 123.266 121.223 -0.330 0.000 2.313 279 L HA 0.438 5.306 4.340 0.880 0.000 0.283 279 L C -1.166 175.577 176.870 -0.211 0.000 1.013 279 L CA -0.291 54.232 54.840 -0.529 0.000 0.816 279 L CB 1.105 42.551 42.059 -1.022 0.000 1.236 279 L HN 0.449 nan 8.230 nan 0.000 0.419 280 R N 5.454 125.856 120.500 -0.163 0.000 2.494 280 R HA 0.538 5.406 4.340 0.880 0.000 0.305 280 R C -1.254 175.000 176.300 -0.078 0.000 0.959 280 R CA -0.769 55.291 56.100 -0.066 0.000 0.864 280 R CB 1.565 31.825 30.300 -0.067 0.000 1.159 280 R HN 0.505 nan 8.270 nan 0.000 0.446 281 I N 3.800 124.314 120.570 -0.093 0.000 2.307 281 I HA 0.166 4.864 4.170 0.880 0.000 0.289 281 I C 1.433 177.434 176.117 -0.192 0.000 1.021 281 I CA -0.059 61.080 61.300 -0.267 0.000 1.224 281 I CB 1.051 38.816 38.000 -0.392 0.000 1.376 281 I HN 0.467 nan 8.210 nan 0.000 0.470 282 L N 6.593 127.694 121.223 -0.202 0.000 2.675 282 L HA 0.089 4.957 4.340 0.880 0.000 0.238 282 L C 0.743 177.563 176.870 -0.084 0.000 1.155 282 L CA 0.322 55.093 54.840 -0.115 0.000 0.881 282 L CB -0.914 41.084 42.059 -0.101 0.000 1.008 282 L HN 0.692 nan 8.230 nan 0.000 0.443 283 R N -1.300 119.146 120.500 -0.089 0.000 2.739 283 R HA 0.244 5.112 4.340 0.880 0.000 0.266 283 R C -1.162 175.161 176.300 0.038 0.000 1.044 283 R CA -0.967 55.114 56.100 -0.031 0.000 0.885 283 R CB 0.832 31.102 30.300 -0.050 0.000 1.260 283 R HN -0.204 nan 8.270 nan 0.000 0.477 284 K N 2.276 122.728 120.400 0.087 0.000 2.378 284 K HA 0.225 5.073 4.320 0.880 0.000 0.288 284 K C -0.858 175.805 176.600 0.106 0.000 1.057 284 K CA -0.354 56.037 56.287 0.173 0.000 0.971 284 K CB 0.851 33.376 32.500 0.042 0.000 0.975 284 K HN 0.407 nan 8.250 nan 0.000 0.475 285 V N 4.796 124.857 119.914 0.245 0.000 2.472 285 V HA 0.129 4.777 4.120 0.880 0.000 0.290 285 V C 0.768 176.767 176.094 -0.158 0.000 1.037 285 V CA -0.574 61.647 62.300 -0.133 0.000 0.908 285 V CB 1.580 33.025 31.823 -0.631 0.000 0.985 285 V HN 0.857 nan 8.190 nan 0.000 0.454 286 E N 2.082 122.173 120.200 -0.181 0.000 2.099 286 E HA 0.113 4.991 4.350 0.880 0.000 0.191 286 E C 0.053 176.577 176.600 -0.127 0.000 0.962 286 E CA 0.566 56.886 56.400 -0.134 0.000 0.826 286 E CB 0.302 29.944 29.700 -0.097 0.000 0.788 286 E HN 0.430 nan 8.360 nan 0.000 0.461 287 K N 0.452 120.761 120.400 -0.151 0.000 2.259 287 K HA 0.233 5.081 4.320 0.880 0.000 0.249 287 K C 0.676 177.216 176.600 -0.102 0.000 0.942 287 K CA -0.443 55.788 56.287 -0.092 0.000 0.816 287 K CB 1.852 34.321 32.500 -0.053 0.000 1.155 287 K HN -0.148 nan 8.250 nan 0.000 0.428 288 I N 1.462 122.056 120.570 0.040 0.000 2.264 288 I HA -0.268 4.430 4.170 0.880 0.000 0.248 288 I C 0.472 176.722 176.117 0.223 0.000 1.111 288 I CA 1.961 63.392 61.300 0.219 0.000 1.382 288 I CB -0.047 38.066 38.000 0.189 0.000 1.060 288 I HN 0.727 nan 8.210 nan 0.000 0.418 289 D N 0.229 120.696 120.400 0.112 0.000 2.350 289 D HA -0.138 5.030 4.640 0.880 0.000 0.216 289 D C 1.477 177.826 176.300 0.081 0.000 0.968 289 D CA 0.810 54.878 54.000 0.113 0.000 0.894 289 D CB -0.116 40.730 40.800 0.077 0.000 0.909 289 D HN 0.406 nan 8.370 nan 0.000 0.520 290 D N -0.315 120.077 120.400 -0.013 0.000 2.277 290 D HA -0.045 5.123 4.640 0.880 0.000 0.208 290 D C 0.167 176.431 176.300 -0.059 0.000 0.962 290 D CA 0.235 54.184 54.000 -0.084 0.000 0.865 290 D CB -0.064 40.616 40.800 -0.200 0.000 0.939 290 D HN 0.162 nan 8.370 nan 0.000 0.510 291 F N 1.759 121.765 119.950 0.094 0.000 2.572 291 F HA 0.076 5.132 4.527 0.881 0.000 0.370 291 F C 1.275 177.159 175.800 0.141 0.000 1.103 291 F CA 0.292 58.369 58.000 0.129 0.000 1.286 291 F CB 0.425 39.591 39.000 0.276 0.000 1.105 291 F HN -0.424 nan 8.300 nan 0.000 0.583 292 K N 1.864 122.466 120.400 0.338 0.000 2.395 292 K HA 0.587 5.435 4.320 0.880 0.000 0.247 292 K C 0.614 177.389 176.600 0.291 0.000 0.973 292 K CA -0.511 55.913 56.287 0.228 0.000 0.828 292 K CB 1.572 34.141 32.500 0.115 0.000 1.272 292 K HN 0.480 nan 8.250 nan 0.000 0.439 293 A N 1.429 124.371 122.820 0.203 0.000 1.948 293 A HA -0.207 4.641 4.320 0.880 0.000 0.220 293 A C 1.249 178.970 177.584 0.228 0.000 1.177 293 A CA 1.947 54.104 52.037 0.200 0.000 0.636 293 A CB -0.458 18.576 19.000 0.057 0.000 0.815 293 A HN 0.764 nan 8.150 nan 0.000 0.449 294 E N 0.763 121.037 120.200 0.124 0.000 2.472 294 E HA -0.062 4.816 4.350 0.880 0.000 0.200 294 E C 0.634 177.239 176.600 0.009 0.000 1.046 294 E CA 0.876 57.318 56.400 0.070 0.000 0.871 294 E CB -0.234 29.488 29.700 0.036 0.000 0.806 294 E HN 0.541 nan 8.360 nan 0.000 0.533 295 D N -0.377 119.991 120.400 -0.054 0.000 2.363 295 D HA 0.012 5.180 4.640 0.880 0.000 0.220 295 D C -0.429 175.507 176.300 -0.607 0.000 0.994 295 D CA 0.465 54.264 54.000 -0.335 0.000 0.890 295 D CB 0.098 40.638 40.800 -0.433 0.000 0.906 295 D HN 0.149 nan 8.370 nan 0.000 0.530 296 F N 0.262 120.215 119.950 0.005 0.000 2.508 296 F HA 0.423 5.479 4.527 0.882 0.000 0.325 296 F C 0.295 176.071 175.800 -0.041 0.000 1.090 296 F CA -1.017 56.965 58.000 -0.030 0.000 0.945 296 F CB 1.857 40.863 39.000 0.010 0.000 1.156 296 F HN -0.429 nan 8.300 nan 0.000 0.463 297 Q N 3.043 122.865 119.800 0.036 0.000 2.269 297 Q HA 0.431 5.299 4.340 0.880 0.000 0.263 297 Q C -1.698 174.148 176.000 -0.257 0.000 0.983 297 Q CA -0.576 55.182 55.803 -0.076 0.000 0.777 297 Q CB 1.716 30.416 28.738 -0.064 0.000 1.273 297 Q HN 0.554 nan 8.270 nan 0.000 0.440 298 I N 4.483 124.795 120.570 -0.430 0.000 2.352 298 I HA 0.172 4.870 4.170 0.880 0.000 0.290 298 I C 0.185 176.108 176.117 -0.324 0.000 1.036 298 I CA 0.232 61.148 61.300 -0.639 0.000 1.336 298 I CB 0.931 38.284 38.000 -1.079 0.000 1.407 298 I HN 0.720 nan 8.210 nan 0.000 0.497 299 E N 4.397 124.457 120.200 -0.233 0.000 2.256 299 E HA 0.636 5.514 4.350 0.880 0.000 0.267 299 E C 0.467 177.042 176.600 -0.041 0.000 0.892 299 E CA -0.791 55.546 56.400 -0.105 0.000 0.775 299 E CB 1.846 31.500 29.700 -0.077 0.000 1.207 299 E HN 0.712 nan 8.360 nan 0.000 0.420 300 G N 1.454 110.256 108.800 0.002 0.000 2.160 300 G HA2 -0.326 4.162 3.960 0.880 0.000 0.251 300 G HA3 -0.326 4.162 3.960 0.880 0.000 0.251 300 G C -0.706 174.252 174.900 0.097 0.000 1.008 300 G CA 0.481 45.602 45.100 0.035 0.000 0.724 300 G HN 0.552 nan 8.290 nan 0.000 0.514 301 Y N 1.064 121.325 120.300 -0.066 0.000 2.452 301 Y HA 0.583 5.661 4.550 0.881 0.000 0.348 301 Y C 0.206 176.086 175.900 -0.033 0.000 0.985 301 Y CA -1.825 56.245 58.100 -0.050 0.000 1.214 301 Y CB 0.917 39.312 38.460 -0.108 0.000 1.136 301 Y HN 0.151 nan 8.280 nan 0.000 0.523 302 N N 8.408 126.936 118.700 -0.287 0.000 2.790 302 N HA 0.337 5.605 4.740 0.880 0.000 0.256 302 N C -3.175 172.079 175.510 -0.427 0.000 1.409 302 N CA -1.878 50.974 53.050 -0.330 0.000 0.799 302 N CB 1.027 39.413 38.487 -0.169 0.000 1.170 302 N HN 0.276 nan 8.380 nan 0.000 0.507 303 P HA 0.152 nan 4.420 nan 0.000 0.276 303 P C -0.243 176.906 177.300 -0.251 0.000 1.252 303 P CA -0.120 62.725 63.100 -0.424 0.000 0.802 303 P CB 1.214 32.594 31.700 -0.533 0.000 1.035 304 H N 0.192 119.189 119.070 -0.122 0.000 2.639 304 H HA 0.182 5.266 4.556 0.880 0.000 0.373 304 H C -1.728 173.563 175.328 -0.061 0.000 1.372 304 H CA -0.799 55.204 56.048 -0.075 0.000 1.448 304 H CB -0.553 29.181 29.762 -0.046 0.000 1.544 304 H HN 0.302 nan 8.280 nan 0.000 0.615 305 P HA -0.057 nan 4.420 nan 0.000 0.269 305 P C -0.180 177.149 177.300 0.048 0.000 1.217 305 P CA 0.085 63.211 63.100 0.042 0.000 0.783 305 P CB 0.249 31.971 31.700 0.036 0.000 0.898 306 T N -0.270 114.303 114.554 0.032 0.000 2.932 306 T HA 0.333 5.211 4.350 0.880 0.000 0.312 306 T C 0.083 174.795 174.700 0.021 0.000 1.071 306 T CA -0.182 61.939 62.100 0.034 0.000 1.128 306 T CB -0.269 68.611 68.868 0.021 0.000 0.984 306 T HN 0.158 nan 8.240 nan 0.000 0.549 307 I N 2.186 122.768 120.570 0.019 0.000 2.439 307 I HA 0.321 5.019 4.170 0.880 0.000 0.285 307 I C 0.286 176.390 176.117 -0.022 0.000 1.021 307 I CA -1.016 60.284 61.300 0.001 0.000 1.091 307 I CB 1.829 39.834 38.000 0.009 0.000 1.242 307 I HN 0.600 nan 8.210 nan 0.000 0.439 308 K N 6.780 127.159 120.400 -0.035 0.000 2.298 308 K HA 0.463 5.311 4.320 0.880 0.000 0.280 308 K C -0.580 175.962 176.600 -0.097 0.000 1.032 308 K CA -0.185 56.067 56.287 -0.059 0.000 0.958 308 K CB 0.846 33.317 32.500 -0.048 0.000 0.978 308 K HN 0.440 nan 8.250 nan 0.000 0.472 309 M N 3.097 122.606 119.600 -0.153 0.000 1.999 309 M HA 0.144 5.152 4.480 0.880 0.000 0.299 309 M C -0.347 175.870 176.300 -0.138 0.000 0.900 309 M CA -0.486 54.606 55.300 -0.347 0.000 0.904 309 M CB 1.058 33.305 32.600 -0.589 0.000 1.477 309 M HN 0.654 nan 8.290 nan 0.000 0.403 310 E N 3.055 123.271 120.200 0.026 0.000 2.568 310 E HA -0.022 4.856 4.350 0.880 0.000 0.262 310 E C -0.427 176.250 176.600 0.128 0.000 0.961 310 E CA 0.275 56.719 56.400 0.073 0.000 0.945 310 E CB 0.808 30.552 29.700 0.072 0.000 0.924 310 E HN 0.472 nan 8.360 nan 0.000 0.467 311 M N 2.800 122.394 119.600 -0.011 0.000 2.228 311 M HA 0.135 5.143 4.480 0.880 0.000 0.351 311 M C -0.178 176.023 176.300 -0.165 0.000 1.233 311 M CA 0.017 55.264 55.300 -0.088 0.000 1.129 311 M CB 0.775 33.301 32.600 -0.123 0.000 1.604 311 M HN 0.600 nan 8.290 nan 0.000 0.457 312 A N 3.654 126.272 122.820 -0.337 0.000 2.354 312 A HA 0.684 5.532 4.320 0.880 0.000 0.269 312 A C -0.077 177.369 177.584 -0.230 0.000 1.109 312 A CA -0.376 51.399 52.037 -0.436 0.000 0.800 312 A CB 0.875 19.223 19.000 -1.087 0.000 1.045 312 A HN 0.895 nan 8.150 nan 0.000 0.489 313 V N 0.000 119.833 119.914 -0.134 0.000 2.409 313 V HA 0.000 4.648 4.120 0.880 0.000 0.244 313 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 313 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556