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 1t5r_1_D DATA FIRST_RESID 3 DATA SEQUENCE NIENIXXGAE VVKRTEDTSS DKWGVTQNIQ FDFVKDKKYN KDALILKMQG DATA SEQUENCE FINSKTTYYN YKNTDHIKAM RWPFQYNIGL KTNDPNVDLI NYLPKNKIDS DATA SEQUENCE VNVSQTLGYN IGGNFNSXXX XXXXXSFNYS KTISYNQQNY ISEVEHQNSK DATA SEQUENCE SVQWGIKANS FITXXGKMSG HDPNLFVGYK PYSQNPRDYF VPDNELPPLV DATA SEQUENCE HSGFNPSFIA TVSHEKGSGD TSEFEITYGR NMDVTHATRR TTXXXNSYLE DATA SEQUENCE GSRIHNAFVN RNYTVKYEVN WKTHEIKVKG HN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.515 175.510 0.008 0.000 1.280 3 N CA 0.000 53.062 53.050 0.020 0.000 0.885 3 N CB 0.000 38.504 38.487 0.028 0.000 1.341 4 I N 1.014 121.584 120.570 0.000 0.000 2.418 4 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 4 I C -0.302 175.809 176.117 -0.010 0.000 1.008 4 I CA -0.713 60.575 61.300 -0.019 0.000 1.104 4 I CB 2.098 40.084 38.000 -0.024 0.000 1.264 4 I HN 0.410 nan 8.210 nan 0.000 0.438 5 E N 5.820 126.004 120.200 -0.026 0.000 2.156 5 E HA 0.214 4.564 4.350 -0.001 0.000 0.279 5 E C -0.640 175.952 176.600 -0.014 0.000 0.965 5 E CA -0.755 55.644 56.400 -0.001 0.000 0.789 5 E CB 1.206 30.926 29.700 0.034 0.000 1.098 5 E HN 0.559 nan 8.360 nan 0.000 0.397 6 N N 5.178 123.888 118.700 0.016 0.000 2.430 6 N HA 0.205 4.945 4.740 -0.001 0.000 0.265 6 N C -0.523 175.015 175.510 0.046 0.000 1.100 6 N CA -0.370 52.693 53.050 0.022 0.000 0.961 6 N CB 0.472 38.975 38.487 0.026 0.000 1.075 6 N HN 0.557 nan 8.380 nan 0.000 0.478 11 A N 0.507 123.364 122.820 0.062 0.000 2.350 11 A HA 0.972 5.292 4.320 -0.001 0.000 0.318 11 A C -0.306 177.301 177.584 0.039 0.000 1.132 11 A CA -0.350 51.730 52.037 0.071 0.000 0.811 11 A CB 1.513 20.583 19.000 0.117 0.000 1.313 11 A HN 0.597 nan 8.150 nan 0.000 0.454 12 E N -0.691 119.515 120.200 0.010 0.000 2.449 12 E HA 0.667 5.017 4.350 -0.001 0.000 0.278 12 E C -1.859 174.670 176.600 -0.120 0.000 0.992 12 E CA -0.932 55.442 56.400 -0.043 0.000 0.807 12 E CB 1.924 31.607 29.700 -0.028 0.000 1.350 12 E HN 0.320 nan 8.360 nan 0.000 0.462 13 V N 1.550 121.344 119.914 -0.200 0.000 2.443 13 V HA 0.246 4.365 4.120 -0.001 0.000 0.293 13 V C -0.567 175.416 176.094 -0.185 0.000 1.021 13 V CA -0.848 61.273 62.300 -0.298 0.000 0.848 13 V CB 1.601 32.989 31.823 -0.725 0.000 0.998 13 V HN 0.566 nan 8.190 nan 0.000 0.424 14 V N 6.150 125.979 119.914 -0.142 0.000 2.408 14 V HA 0.333 4.453 4.120 -0.001 0.000 0.267 14 V C 0.283 176.390 176.094 0.022 0.000 1.047 14 V CA -0.585 61.634 62.300 -0.135 0.000 0.937 14 V CB 1.002 32.558 31.823 -0.445 0.000 0.999 14 V HN 0.796 nan 8.190 nan 0.000 0.472 15 K N 6.058 126.476 120.400 0.030 0.000 2.185 15 K HA 0.707 5.027 4.320 -0.001 0.000 0.269 15 K C -0.467 176.209 176.600 0.128 0.000 0.987 15 K CA -0.856 55.483 56.287 0.087 0.000 0.865 15 K CB 1.716 34.254 32.500 0.062 0.000 1.090 15 K HN 0.438 nan 8.250 nan 0.000 0.450 16 R N 0.636 121.252 120.500 0.194 0.000 2.888 16 R HA 0.572 4.911 4.340 -0.001 0.000 0.264 16 R C -0.763 175.692 176.300 0.260 0.000 1.045 16 R CA -0.787 55.444 56.100 0.217 0.000 0.962 16 R CB 2.225 32.683 30.300 0.263 0.000 1.210 16 R HN 0.698 nan 8.270 nan 0.000 0.479 17 T N 0.195 114.896 114.554 0.245 0.000 2.942 17 T HA 0.424 4.773 4.350 -0.001 0.000 0.327 17 T C -1.769 173.069 174.700 0.229 0.000 1.360 17 T CA -0.554 61.685 62.100 0.231 0.000 1.055 17 T CB 1.275 70.207 68.868 0.107 0.000 1.261 17 T HN 0.332 nan 8.240 nan 0.000 0.485 18 E N 2.431 122.779 120.200 0.246 0.000 2.314 18 E HA 0.482 4.832 4.350 -0.001 0.000 0.272 18 E C -1.714 174.984 176.600 0.164 0.000 0.884 18 E CA -0.617 55.925 56.400 0.236 0.000 0.753 18 E CB 2.092 32.022 29.700 0.383 0.000 1.213 18 E HN 0.716 nan 8.360 nan 0.000 0.432 19 D N 0.736 121.226 120.400 0.149 0.000 2.549 19 D HA 0.474 5.114 4.640 -0.001 0.000 0.251 19 D C -1.136 175.244 176.300 0.134 0.000 1.153 19 D CA -0.324 53.747 54.000 0.117 0.000 0.861 19 D CB 1.708 42.557 40.800 0.082 0.000 1.207 19 D HN 0.044 nan 8.370 nan 0.000 0.543 20 T N 0.982 115.625 114.554 0.149 0.000 2.928 20 T HA 0.667 5.016 4.350 -0.001 0.000 0.296 20 T C -0.563 174.246 174.700 0.181 0.000 1.000 20 T CA -0.730 61.461 62.100 0.152 0.000 0.989 20 T CB 1.498 70.462 68.868 0.161 0.000 1.005 20 T HN 0.151 nan 8.240 nan 0.000 0.442 21 S N 1.491 117.245 115.700 0.090 0.000 2.599 21 S HA 0.833 5.302 4.470 -0.001 0.000 0.294 21 S C -0.675 173.810 174.600 -0.193 0.000 1.094 21 S CA -0.840 57.365 58.200 0.008 0.000 0.931 21 S CB 1.947 65.160 63.200 0.021 0.000 1.093 21 S HN 0.692 nan 8.310 nan 0.000 0.488 22 S N 0.924 116.406 115.700 -0.365 0.000 2.672 22 S HA 0.323 4.792 4.470 -0.001 0.000 0.291 22 S C -0.101 174.366 174.600 -0.221 0.000 1.145 22 S CA -0.763 57.181 58.200 -0.427 0.000 1.013 22 S CB 0.800 63.467 63.200 -0.888 0.000 1.017 22 S HN 0.759 nan 8.310 nan 0.000 0.487 23 D N 4.230 124.536 120.400 -0.156 0.000 2.355 23 D HA -0.039 4.601 4.640 -0.001 0.000 0.218 23 D C 1.272 177.471 176.300 -0.170 0.000 1.004 23 D CA 0.386 54.319 54.000 -0.113 0.000 0.880 23 D CB 0.073 40.822 40.800 -0.084 0.000 0.911 23 D HN 0.612 nan 8.370 nan 0.000 0.528 24 K N -0.199 120.043 120.400 -0.263 0.000 2.044 24 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 24 K C 1.222 177.485 176.600 -0.560 0.000 1.049 24 K CA 0.796 56.805 56.287 -0.464 0.000 0.945 24 K CB -0.143 31.977 32.500 -0.633 0.000 0.724 24 K HN 0.170 nan 8.250 nan 0.000 0.440 25 W N 0.211 121.417 121.300 -0.156 0.000 3.114 25 W HA 0.299 4.959 4.660 -0.001 0.000 0.279 25 W C 0.558 177.031 176.519 -0.076 0.000 1.277 25 W CA 0.198 57.482 57.345 -0.102 0.000 1.630 25 W CB 0.434 29.844 29.460 -0.083 0.000 1.087 25 W HN 0.306 nan 8.180 nan 0.000 0.637 26 G N 1.720 110.558 108.800 0.063 0.000 2.353 26 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.294 26 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.294 26 G C -0.778 174.203 174.900 0.135 0.000 1.077 26 G CA 0.051 45.203 45.100 0.087 0.000 1.098 26 G HN 0.103 nan 8.290 nan 0.000 0.511 27 V N -0.406 119.572 119.914 0.106 0.000 3.012 27 V HA 0.828 4.948 4.120 -0.001 0.000 0.307 27 V C 0.051 176.256 176.094 0.185 0.000 1.166 27 V CA -0.582 61.831 62.300 0.188 0.000 0.974 27 V CB 2.567 34.559 31.823 0.282 0.000 1.040 27 V HN 0.469 nan 8.190 nan 0.000 0.428 28 T N 3.159 117.881 114.554 0.280 0.000 2.881 28 T HA 0.414 4.764 4.350 -0.001 0.000 0.291 28 T C -0.785 174.036 174.700 0.202 0.000 0.990 28 T CA -0.413 61.823 62.100 0.225 0.000 0.976 28 T CB 1.292 70.285 68.868 0.209 0.000 0.970 28 T HN 0.651 nan 8.240 nan 0.000 0.438 29 Q N 2.930 122.785 119.800 0.091 0.000 2.340 29 Q HA 0.358 4.698 4.340 -0.001 0.000 0.259 29 Q C -0.504 175.499 176.000 0.006 0.000 0.964 29 Q CA -0.362 55.362 55.803 -0.131 0.000 0.900 29 Q CB 1.168 29.703 28.738 -0.338 0.000 1.228 29 Q HN 0.577 nan 8.270 nan 0.000 0.449 30 N N 3.499 122.215 118.700 0.026 0.000 2.558 30 N HA 0.317 5.056 4.740 -0.001 0.000 0.242 30 N C -1.070 174.393 175.510 -0.077 0.000 0.979 30 N CA -0.345 52.710 53.050 0.008 0.000 0.931 30 N CB 1.003 39.508 38.487 0.029 0.000 1.122 30 N HN 0.308 nan 8.380 nan 0.000 0.508 31 I N 1.761 122.225 120.570 -0.177 0.000 2.412 31 I HA 0.279 4.449 4.170 -0.001 0.000 0.296 31 I C 0.127 175.936 176.117 -0.513 0.000 0.987 31 I CA -0.621 60.406 61.300 -0.454 0.000 1.180 31 I CB 1.502 38.999 38.000 -0.838 0.000 1.340 31 I HN 0.390 nan 8.210 nan 0.000 0.455 32 Q N 5.038 124.507 119.800 -0.550 0.000 2.322 32 Q HA 0.513 4.853 4.340 -0.001 0.000 0.265 32 Q C -1.542 174.115 176.000 -0.572 0.000 0.985 32 Q CA -0.381 55.202 55.803 -0.367 0.000 0.849 32 Q CB 2.039 30.672 28.738 -0.175 0.000 1.274 32 Q HN 0.383 nan 8.270 nan 0.000 0.449 33 F N 1.873 121.720 119.950 -0.171 0.000 2.325 33 F HA 0.277 4.803 4.527 -0.001 0.000 0.369 33 F C -0.215 175.427 175.800 -0.264 0.000 1.095 33 F CA -0.932 56.887 58.000 -0.302 0.000 1.082 33 F CB 1.086 39.906 39.000 -0.301 0.000 1.289 33 F HN 0.295 nan 8.300 nan 0.000 0.462 34 D N 3.968 124.278 120.400 -0.150 0.000 2.412 34 D HA 0.228 4.868 4.640 -0.001 0.000 0.224 34 D C -0.566 175.638 176.300 -0.160 0.000 1.093 34 D CA -0.165 53.789 54.000 -0.077 0.000 0.850 34 D CB 0.784 41.597 40.800 0.022 0.000 1.046 34 D HN 0.134 nan 8.370 nan 0.000 0.507 35 F N 1.153 121.082 119.950 -0.036 0.000 2.420 35 F HA 0.205 4.732 4.527 -0.001 0.000 0.352 35 F C 0.748 176.505 175.800 -0.071 0.000 1.108 35 F CA -0.758 57.249 58.000 0.011 0.000 1.162 35 F CB 1.026 40.011 39.000 -0.025 0.000 1.118 35 F HN -0.022 nan 8.300 nan 0.000 0.510 36 V N 5.115 125.118 119.914 0.148 0.000 2.385 36 V HA 0.224 4.343 4.120 -0.001 0.000 0.269 36 V C 0.037 176.197 176.094 0.111 0.000 1.043 36 V CA -0.780 61.509 62.300 -0.017 0.000 0.906 36 V CB 0.778 32.479 31.823 -0.204 0.000 0.995 36 V HN 0.447 nan 8.190 nan 0.000 0.467 37 K N 3.822 124.259 120.400 0.062 0.000 2.300 37 K HA 0.418 4.738 4.320 -0.001 0.000 0.264 37 K C -0.812 175.859 176.600 0.118 0.000 1.083 37 K CA -0.273 56.083 56.287 0.115 0.000 0.958 37 K CB 0.970 33.517 32.500 0.079 0.000 1.318 37 K HN 0.673 nan 8.250 nan 0.000 0.448 38 D N 1.761 122.268 120.400 0.179 0.000 2.542 38 D HA 0.230 4.869 4.640 -0.001 0.000 0.252 38 D C 0.832 177.248 176.300 0.193 0.000 1.222 38 D CA -0.300 53.820 54.000 0.200 0.000 0.895 38 D CB 1.323 42.300 40.800 0.294 0.000 1.207 38 D HN 0.283 nan 8.370 nan 0.000 0.558 39 K N 2.986 123.467 120.400 0.135 0.000 2.211 39 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 39 K C 1.535 178.206 176.600 0.118 0.000 1.047 39 K CA 1.355 57.706 56.287 0.107 0.000 0.935 39 K CB -0.551 31.995 32.500 0.077 0.000 0.728 39 K HN 0.500 nan 8.250 nan 0.000 0.452 40 K N -0.967 119.517 120.400 0.140 0.000 2.487 40 K HA 0.067 4.386 4.320 -0.001 0.000 0.192 40 K C -0.387 176.348 176.600 0.225 0.000 1.027 40 K CA -0.194 56.175 56.287 0.137 0.000 1.054 40 K CB 0.005 32.562 32.500 0.095 0.000 0.824 40 K HN 0.467 nan 8.250 nan 0.000 0.510 41 Y N 2.522 122.877 120.300 0.092 0.000 2.334 41 Y HA 0.118 4.667 4.550 -0.000 0.000 0.336 41 Y C 0.320 176.273 175.900 0.089 0.000 0.960 41 Y CA -2.482 55.685 58.100 0.111 0.000 1.164 41 Y CB 0.475 39.041 38.460 0.177 0.000 1.155 41 Y HN 0.075 nan 8.280 nan 0.000 0.478 42 N N 4.081 122.771 118.700 -0.017 0.000 2.551 42 N HA -0.028 4.712 4.740 -0.001 0.000 0.199 42 N C -0.790 174.505 175.510 -0.357 0.000 1.277 42 N CA 0.415 53.379 53.050 -0.145 0.000 0.870 42 N CB -0.025 38.434 38.487 -0.047 0.000 1.028 42 N HN 0.565 nan 8.380 nan 0.000 0.452 43 K N -0.316 119.631 120.400 -0.756 0.000 2.532 43 K HA 0.257 4.577 4.320 -0.001 0.000 0.265 43 K C -1.495 174.811 176.600 -0.490 0.000 0.948 43 K CA -0.812 55.082 56.287 -0.655 0.000 0.842 43 K CB 1.670 33.754 32.500 -0.694 0.000 1.392 43 K HN -0.096 nan 8.250 nan 0.000 0.436 44 D N 1.060 121.326 120.400 -0.223 0.000 2.341 44 D HA 0.385 5.024 4.640 -0.001 0.000 0.245 44 D C -0.716 175.656 176.300 0.121 0.000 1.106 44 D CA 0.134 54.137 54.000 0.004 0.000 0.905 44 D CB 1.556 42.293 40.800 -0.105 0.000 1.202 44 D HN 0.554 nan 8.370 nan 0.000 0.426 45 A N 2.212 125.266 122.820 0.390 0.000 2.393 45 A HA 0.636 4.956 4.320 -0.001 0.000 0.306 45 A C -1.194 176.651 177.584 0.436 0.000 1.050 45 A CA -0.704 51.605 52.037 0.454 0.000 0.724 45 A CB 1.372 20.738 19.000 0.609 0.000 1.248 45 A HN 0.523 nan 8.150 nan 0.000 0.424 46 L N 3.467 124.882 121.223 0.320 0.000 2.406 46 L HA 0.592 4.931 4.340 -0.001 0.000 0.272 46 L C -1.481 175.348 176.870 -0.068 0.000 0.980 46 L CA -0.644 54.215 54.840 0.033 0.000 0.831 46 L CB 1.345 43.382 42.059 -0.036 0.000 1.253 46 L HN 0.718 nan 8.230 nan 0.000 0.406 47 I N 5.887 126.390 120.570 -0.110 0.000 2.307 47 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 47 I C -0.543 175.465 176.117 -0.181 0.000 1.021 47 I CA -0.666 60.583 61.300 -0.085 0.000 1.224 47 I CB 1.381 39.404 38.000 0.037 0.000 1.376 47 I HN 0.323 nan 8.210 nan 0.000 0.470 48 L N 7.180 128.270 121.223 -0.221 0.000 2.261 48 L HA 0.350 4.689 4.340 -0.001 0.000 0.289 48 L C 0.162 176.895 176.870 -0.228 0.000 1.059 48 L CA -0.083 54.557 54.840 -0.333 0.000 0.816 48 L CB 0.704 42.544 42.059 -0.365 0.000 1.191 48 L HN 0.582 nan 8.230 nan 0.000 0.431 49 K N 4.889 125.132 120.400 -0.263 0.000 2.316 49 K HA 0.471 4.790 4.320 -0.001 0.000 0.267 49 K C -0.672 175.819 176.600 -0.182 0.000 1.025 49 K CA -0.442 55.745 56.287 -0.166 0.000 0.896 49 K CB 0.741 33.161 32.500 -0.133 0.000 1.124 49 K HN 0.528 nan 8.250 nan 0.000 0.451 50 M N 4.439 123.990 119.600 -0.081 0.000 2.069 50 M HA 0.200 4.680 4.480 -0.001 0.000 0.349 50 M C -0.264 176.086 176.300 0.083 0.000 1.194 50 M CA -0.157 55.154 55.300 0.018 0.000 1.081 50 M CB 1.350 34.030 32.600 0.133 0.000 1.500 50 M HN 0.490 nan 8.290 nan 0.000 0.438 51 Q N 1.018 120.861 119.800 0.071 0.000 3.105 51 Q HA 0.926 5.265 4.340 -0.001 0.000 0.280 51 Q C 0.282 176.389 176.000 0.178 0.000 1.042 51 Q CA -0.809 55.020 55.803 0.043 0.000 0.857 51 Q CB 2.484 31.204 28.738 -0.030 0.000 1.468 51 Q HN 0.857 nan 8.270 nan 0.000 0.494 52 G N 0.126 108.992 108.800 0.109 0.000 2.225 52 G HA2 0.070 4.030 3.960 -0.001 0.000 0.203 52 G HA3 0.070 4.030 3.960 -0.001 0.000 0.203 52 G C -2.114 172.917 174.900 0.219 0.000 1.335 52 G CA -0.414 44.811 45.100 0.208 0.000 1.183 52 G HN 0.506 nan 8.290 nan 0.000 0.488 53 F N 0.130 120.133 119.950 0.088 0.000 2.654 53 F HA 0.752 5.279 4.527 -0.001 0.000 0.314 53 F C -1.504 174.365 175.800 0.116 0.000 1.116 53 F CA -1.048 56.961 58.000 0.014 0.000 1.017 53 F CB 1.363 40.373 39.000 0.016 0.000 1.285 53 F HN 0.506 nan 8.300 nan 0.000 0.448 54 I N 5.455 125.603 120.570 -0.704 0.000 2.420 54 I HA 0.228 4.397 4.170 -0.001 0.000 0.282 54 I C -0.253 175.377 176.117 -0.811 0.000 1.019 54 I CA -0.815 60.240 61.300 -0.409 0.000 1.130 54 I CB 1.220 39.224 38.000 0.008 0.000 1.262 54 I HN 0.545 nan 8.210 nan 0.000 0.454 55 N N 3.451 121.775 118.700 -0.627 0.000 2.412 55 N HA -0.062 4.678 4.740 -0.001 0.000 0.254 55 N C 1.263 176.766 175.510 -0.010 0.000 1.232 55 N CA 0.488 53.370 53.050 -0.280 0.000 0.880 55 N CB 1.212 39.777 38.487 0.130 0.000 1.076 55 N HN 0.724 nan 8.380 nan 0.000 0.458 56 S N 2.783 118.539 115.700 0.093 0.000 2.406 56 S HA -0.105 4.365 4.470 -0.001 0.000 0.228 56 S C 0.842 175.489 174.600 0.078 0.000 1.020 56 S CA 0.733 59.029 58.200 0.160 0.000 0.965 56 S CB -0.041 63.272 63.200 0.187 0.000 0.798 56 S HN 0.688 nan 8.310 nan 0.000 0.488 57 K N 1.375 121.821 120.400 0.077 0.000 3.088 57 K HA -0.108 4.212 4.320 -0.001 0.000 0.273 57 K C -0.443 176.152 176.600 -0.007 0.000 1.111 57 K CA 0.948 57.252 56.287 0.029 0.000 0.803 57 K CB -2.676 29.822 32.500 -0.002 0.000 1.226 57 K HN 0.607 nan 8.250 nan 0.000 0.485 58 T N 1.139 115.701 114.554 0.012 0.000 2.888 58 T HA 0.262 4.611 4.350 -0.001 0.000 0.301 58 T C 0.296 174.893 174.700 -0.172 0.000 1.001 58 T CA 0.379 62.431 62.100 -0.080 0.000 1.147 58 T CB 0.719 69.553 68.868 -0.056 0.000 0.931 58 T HN 0.218 nan 8.240 nan 0.000 0.541 59 T N 3.277 117.648 114.554 -0.305 0.000 2.893 59 T HA 0.532 4.881 4.350 -0.001 0.000 0.293 59 T C -1.334 173.140 174.700 -0.378 0.000 1.027 59 T CA -0.570 61.407 62.100 -0.204 0.000 0.988 59 T CB 0.901 69.754 68.868 -0.026 0.000 1.043 59 T HN 0.424 nan 8.240 nan 0.000 0.461 60 Y N 2.053 122.429 120.300 0.126 0.000 2.376 60 Y HA 0.660 5.209 4.550 -0.001 0.000 0.340 60 Y C -0.343 175.676 175.900 0.200 0.000 0.965 60 Y CA -1.073 57.058 58.100 0.052 0.000 1.078 60 Y CB 1.362 39.842 38.460 0.032 0.000 1.193 60 Y HN 0.788 nan 8.280 nan 0.000 0.452 61 Y N -0.791 119.618 120.300 0.182 0.000 2.656 61 Y HA 0.551 5.101 4.550 -0.001 0.000 0.334 61 Y C -1.337 174.652 175.900 0.148 0.000 1.179 61 Y CA -1.719 56.461 58.100 0.133 0.000 1.050 61 Y CB 0.818 39.328 38.460 0.083 0.000 1.308 61 Y HN 0.379 nan 8.280 nan 0.000 0.456 62 N N 0.702 119.544 118.700 0.237 0.000 2.508 62 N HA 0.078 4.817 4.740 -0.001 0.000 0.264 62 N C -1.534 174.139 175.510 0.271 0.000 1.216 62 N CA -0.276 52.865 53.050 0.152 0.000 0.943 62 N CB 0.361 38.908 38.487 0.100 0.000 1.113 62 N HN 0.742 nan 8.380 nan 0.000 0.447 63 Y N 3.682 124.037 120.300 0.092 0.000 2.425 63 Y HA 0.119 4.668 4.550 -0.001 0.000 0.347 63 Y C 0.552 176.503 175.900 0.086 0.000 0.976 63 Y CA -0.250 57.929 58.100 0.130 0.000 1.190 63 Y CB -0.041 38.459 38.460 0.067 0.000 1.136 63 Y HN 0.435 nan 8.280 nan 0.000 0.517 64 K N 2.164 122.326 120.400 -0.397 0.000 1.931 64 K HA -0.350 3.970 4.320 -0.001 0.000 0.126 64 K C -0.111 176.419 176.600 -0.117 0.000 1.372 64 K CA 1.617 57.701 56.287 -0.338 0.000 0.483 64 K CB -1.032 31.129 32.500 -0.564 0.000 0.562 64 K HN 0.807 nan 8.250 nan 0.000 0.923 65 N N 1.940 120.591 118.700 -0.082 0.000 2.279 65 N HA 0.032 4.772 4.740 -0.001 0.000 0.226 65 N C 0.053 175.585 175.510 0.036 0.000 1.126 65 N CA 0.610 53.653 53.050 -0.010 0.000 0.846 65 N CB 0.210 38.693 38.487 -0.006 0.000 1.050 65 N HN 0.661 nan 8.380 nan 0.000 0.502 66 T N -1.619 112.969 114.554 0.057 0.000 2.824 66 T HA 0.264 4.614 4.350 -0.001 0.000 0.277 66 T C 0.749 175.515 174.700 0.111 0.000 0.975 66 T CA -0.412 61.763 62.100 0.125 0.000 0.966 66 T CB 1.532 70.475 68.868 0.126 0.000 1.054 66 T HN 0.182 nan 8.240 nan 0.000 0.533 67 D N -2.340 118.166 120.400 0.177 0.000 2.500 67 D HA 0.003 4.643 4.640 -0.001 0.000 0.218 67 D C 1.168 177.569 176.300 0.168 0.000 1.140 67 D CA -0.327 53.750 54.000 0.128 0.000 0.830 67 D CB -0.098 40.780 40.800 0.130 0.000 1.055 67 D HN 0.767 nan 8.370 nan 0.000 0.512 68 H N 0.413 119.542 119.070 0.098 0.000 2.672 68 H HA 0.376 4.931 4.556 -0.001 0.000 0.277 68 H C -0.304 175.159 175.328 0.226 0.000 1.074 68 H CA -0.459 55.683 56.048 0.157 0.000 1.173 68 H CB 0.243 30.054 29.762 0.081 0.000 1.558 68 H HN 0.155 nan 8.280 nan 0.000 0.539 69 I N 2.223 122.674 120.570 -0.199 0.000 2.468 69 I HA 0.320 4.490 4.170 -0.001 0.000 0.285 69 I C -0.772 175.380 176.117 0.058 0.000 1.039 69 I CA -0.557 60.687 61.300 -0.094 0.000 1.074 69 I CB 1.896 39.749 38.000 -0.244 0.000 1.228 69 I HN -0.045 nan 8.210 nan 0.000 0.436 70 K N 4.413 124.885 120.400 0.121 0.000 2.395 70 K HA 0.926 5.245 4.320 -0.001 0.000 0.247 70 K C -0.931 175.844 176.600 0.290 0.000 0.973 70 K CA -0.838 55.498 56.287 0.082 0.000 0.828 70 K CB 2.970 35.324 32.500 -0.244 0.000 1.272 70 K HN 0.598 nan 8.250 nan 0.000 0.439 71 A N 1.502 124.344 122.820 0.037 0.000 2.430 71 A HA 0.790 5.110 4.320 -0.001 0.000 0.300 71 A C -1.389 175.860 177.584 -0.557 0.000 1.124 71 A CA -0.792 51.117 52.037 -0.214 0.000 0.766 71 A CB 1.636 20.259 19.000 -0.629 0.000 1.328 71 A HN 0.761 nan 8.150 nan 0.000 0.424 72 M N 1.811 121.007 119.600 -0.673 0.000 2.165 72 M HA 0.441 4.920 4.480 -0.001 0.000 0.283 72 M C -0.930 175.242 176.300 -0.213 0.000 0.978 72 M CA -0.345 54.486 55.300 -0.781 0.000 0.948 72 M CB 1.244 33.012 32.600 -1.387 0.000 1.599 72 M HN 0.789 nan 8.290 nan 0.000 0.450 73 R N 6.785 127.222 120.500 -0.105 0.000 2.229 73 R HA 0.525 4.864 4.340 -0.001 0.000 0.332 73 R C -1.808 174.511 176.300 0.032 0.000 0.989 73 R CA -0.268 55.850 56.100 0.030 0.000 0.842 73 R CB 0.909 31.257 30.300 0.080 0.000 1.119 73 R HN 0.821 nan 8.270 nan 0.000 0.456 74 W N 3.585 124.824 121.300 -0.101 0.000 3.029 74 W HA 0.470 5.130 4.660 -0.001 0.000 0.339 74 W C -3.004 173.514 176.519 -0.003 0.000 1.198 74 W CA -2.934 54.359 57.345 -0.087 0.000 1.148 74 W CB 0.308 29.709 29.460 -0.097 0.000 1.451 74 W HN 0.343 nan 8.180 nan 0.000 0.564 75 P HA 0.041 nan 4.420 nan 0.000 0.279 75 P C 0.378 177.700 177.300 0.035 0.000 1.318 75 P CA 0.218 63.248 63.100 -0.116 0.000 0.819 75 P CB 0.127 31.576 31.700 -0.418 0.000 0.927 76 F N 3.681 123.408 119.950 -0.373 0.000 2.259 76 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 76 F C 0.916 176.727 175.800 0.018 0.000 1.088 76 F CA 1.024 58.869 58.000 -0.259 0.000 1.358 76 F CB 0.548 39.282 39.000 -0.442 0.000 1.040 76 F HN 0.298 nan 8.300 nan 0.000 0.505 77 Q N -0.559 119.210 119.800 -0.053 0.000 2.391 77 Q HA 0.264 4.603 4.340 -0.001 0.000 0.279 77 Q C -2.087 173.787 176.000 -0.210 0.000 1.028 77 Q CA -0.795 54.971 55.803 -0.060 0.000 0.836 77 Q CB 1.589 30.379 28.738 0.086 0.000 1.414 77 Q HN 0.169 nan 8.270 nan 0.000 0.397 78 Y N 1.378 121.634 120.300 -0.073 0.000 2.387 78 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 78 Y C -0.103 175.741 175.900 -0.093 0.000 1.067 78 Y CA -0.639 57.387 58.100 -0.124 0.000 1.114 78 Y CB 1.701 39.972 38.460 -0.316 0.000 1.208 78 Y HN 0.516 nan 8.280 nan 0.000 0.458 79 N N 3.956 122.710 118.700 0.090 0.000 2.372 79 N HA 0.480 5.219 4.740 -0.001 0.000 0.291 79 N C -1.418 174.082 175.510 -0.015 0.000 1.024 79 N CA -0.403 52.668 53.050 0.034 0.000 0.873 79 N CB 2.309 40.809 38.487 0.022 0.000 1.206 79 N HN 0.405 nan 8.380 nan 0.000 0.486 80 I N 0.953 121.488 120.570 -0.058 0.000 2.478 80 I HA 0.511 4.680 4.170 -0.001 0.000 0.287 80 I C 0.326 176.493 176.117 0.084 0.000 1.042 80 I CA -0.546 60.670 61.300 -0.140 0.000 1.067 80 I CB 1.343 38.941 38.000 -0.671 0.000 1.233 80 I HN 0.514 nan 8.210 nan 0.000 0.431 81 G N 5.532 114.407 108.800 0.125 0.000 2.667 81 G HA2 0.708 4.667 3.960 -0.001 0.000 0.298 81 G HA3 0.708 4.667 3.960 -0.001 0.000 0.298 81 G C -2.194 172.789 174.900 0.139 0.000 1.377 81 G CA -0.504 44.659 45.100 0.106 0.000 0.964 81 G HN 0.424 nan 8.290 nan 0.000 0.493 82 L N -0.114 121.174 121.223 0.107 0.000 2.431 82 L HA 1.002 5.341 4.340 -0.001 0.000 0.266 82 L C -0.251 176.689 176.870 0.116 0.000 0.978 82 L CA -0.329 54.594 54.840 0.138 0.000 0.822 82 L CB 1.723 43.875 42.059 0.154 0.000 1.310 82 L HN 1.028 nan 8.230 nan 0.000 0.409 83 K N 1.579 122.085 120.400 0.176 0.000 2.568 83 K HA 0.794 5.114 4.320 -0.001 0.000 0.273 83 K C -1.149 175.587 176.600 0.226 0.000 0.951 83 K CA -0.095 56.289 56.287 0.162 0.000 0.854 83 K CB 1.567 34.119 32.500 0.087 0.000 1.424 83 K HN 0.800 nan 8.250 nan 0.000 0.427 84 T N -1.058 113.603 114.554 0.179 0.000 2.903 84 T HA 0.605 4.955 4.350 -0.001 0.000 0.299 84 T C 0.796 175.509 174.700 0.023 0.000 1.093 84 T CA 0.813 62.953 62.100 0.066 0.000 1.002 84 T CB 1.346 70.237 68.868 0.038 0.000 1.127 84 T HN 1.177 nan 8.240 nan 0.000 0.488 85 N N 1.612 120.293 118.700 -0.031 0.000 2.322 85 N HA 0.155 4.894 4.740 -0.001 0.000 0.181 85 N C 0.451 175.957 175.510 -0.008 0.000 1.088 85 N CA 0.092 53.135 53.050 -0.011 0.000 0.885 85 N CB -0.040 38.437 38.487 -0.018 0.000 1.013 85 N HN 0.759 nan 8.380 nan 0.000 0.472 86 D N 1.395 121.779 120.400 -0.028 0.000 2.402 86 D HA 0.007 4.647 4.640 -0.001 0.000 0.268 86 D C -1.312 175.012 176.300 0.041 0.000 1.294 86 D CA -1.792 52.216 54.000 0.014 0.000 0.945 86 D CB 1.286 42.106 40.800 0.034 0.000 1.112 86 D HN 0.278 nan 8.370 nan 0.000 0.517 87 P HA -0.096 nan 4.420 nan 0.000 0.228 87 P C 0.401 177.706 177.300 0.008 0.000 1.151 87 P CA 0.526 63.637 63.100 0.019 0.000 0.770 87 P CB 0.431 32.136 31.700 0.008 0.000 0.786 88 N N -0.368 118.337 118.700 0.009 0.000 2.336 88 N HA 0.055 4.795 4.740 -0.001 0.000 0.189 88 N C 0.251 175.735 175.510 -0.043 0.000 1.113 88 N CA 0.252 53.261 53.050 -0.068 0.000 0.858 88 N CB 0.586 38.976 38.487 -0.161 0.000 0.970 88 N HN 0.108 nan 8.380 nan 0.000 0.471 89 V N 1.211 121.175 119.914 0.083 0.000 2.483 89 V HA 0.315 4.435 4.120 -0.001 0.000 0.295 89 V C -0.553 175.626 176.094 0.141 0.000 1.035 89 V CA -0.690 61.712 62.300 0.170 0.000 0.896 89 V CB 2.177 34.195 31.823 0.325 0.000 0.986 89 V HN -0.083 nan 8.190 nan 0.000 0.447 90 D N 2.647 123.132 120.400 0.141 0.000 2.649 90 D HA 0.426 5.066 4.640 -0.001 0.000 0.249 90 D C -0.761 175.622 176.300 0.138 0.000 1.112 90 D CA -0.425 53.644 54.000 0.115 0.000 0.850 90 D CB 2.353 43.198 40.800 0.075 0.000 1.399 90 D HN 0.386 nan 8.370 nan 0.000 0.503 91 L N 3.483 124.782 121.223 0.127 0.000 2.369 91 L HA 0.289 4.629 4.340 -0.001 0.000 0.279 91 L C 0.953 177.884 176.870 0.101 0.000 1.108 91 L CA 0.271 55.184 54.840 0.121 0.000 0.852 91 L CB 0.129 42.251 42.059 0.104 0.000 1.169 91 L HN 0.521 nan 8.230 nan 0.000 0.452 92 I N 1.869 122.474 120.570 0.058 0.000 3.708 92 I HA 0.282 4.451 4.170 -0.001 0.000 0.302 92 I C 0.247 176.356 176.117 -0.014 0.000 1.255 92 I CA -0.058 61.255 61.300 0.022 0.000 1.362 92 I CB -0.154 37.839 38.000 -0.011 0.000 1.100 92 I HN 0.699 nan 8.210 nan 0.000 0.434 93 N N 0.813 119.500 118.700 -0.022 0.000 2.927 93 N HA 0.366 5.106 4.740 -0.001 0.000 0.248 93 N C -1.701 173.861 175.510 0.087 0.000 1.443 93 N CA -0.498 52.499 53.050 -0.087 0.000 0.870 93 N CB 2.049 40.431 38.487 -0.175 0.000 1.444 93 N HN 0.202 nan 8.380 nan 0.000 0.519 94 Y N -1.942 118.405 120.300 0.078 0.000 2.573 94 Y HA 0.636 5.185 4.550 -0.000 0.000 0.328 94 Y C -2.239 173.841 175.900 0.300 0.000 1.170 94 Y CA -1.164 57.072 58.100 0.226 0.000 1.078 94 Y CB 1.084 39.701 38.460 0.261 0.000 1.341 94 Y HN 0.511 nan 8.280 nan 0.000 0.459 95 L N 4.061 125.565 121.223 0.468 0.000 2.401 95 L HA 0.681 5.020 4.340 -0.001 0.000 0.266 95 L C -2.679 174.354 176.870 0.272 0.000 0.991 95 L CA -2.215 52.804 54.840 0.298 0.000 0.818 95 L CB 3.118 45.218 42.059 0.068 0.000 1.321 95 L HN 0.431 nan 8.230 nan 0.000 0.413 96 P HA 0.199 nan 4.420 nan 0.000 0.279 96 P C -0.153 177.483 177.300 0.560 0.000 1.239 96 P CA -0.305 62.975 63.100 0.299 0.000 0.789 96 P CB 1.528 33.341 31.700 0.188 0.000 0.933 97 K N 2.938 123.517 120.400 0.298 0.000 2.098 97 K HA 0.025 4.345 4.320 -0.001 0.000 0.203 97 K C 0.951 177.718 176.600 0.278 0.000 1.051 97 K CA 1.141 57.582 56.287 0.256 0.000 0.957 97 K CB -0.990 31.477 32.500 -0.054 0.000 0.738 97 K HN 0.631 nan 8.250 nan 0.000 0.447 98 N N -0.183 118.634 118.700 0.195 0.000 2.459 98 N HA 0.226 4.965 4.740 -0.001 0.000 0.288 98 N C -0.821 174.795 175.510 0.177 0.000 1.186 98 N CA -0.797 52.350 53.050 0.161 0.000 0.917 98 N CB 1.532 40.076 38.487 0.095 0.000 1.219 98 N HN 0.292 nan 8.380 nan 0.000 0.525 99 K N 1.277 121.765 120.400 0.147 0.000 2.489 99 K HA 0.170 4.490 4.320 -0.001 0.000 0.278 99 K C -0.999 175.668 176.600 0.112 0.000 1.000 99 K CA 0.387 56.759 56.287 0.142 0.000 1.012 99 K CB 0.228 32.793 32.500 0.108 0.000 0.903 99 K HN 0.576 nan 8.250 nan 0.000 0.485 100 I N 3.491 124.130 120.570 0.116 0.000 2.680 100 I HA 0.120 4.289 4.170 -0.001 0.000 0.291 100 I C -1.029 175.125 176.117 0.062 0.000 1.244 100 I CA -0.487 60.855 61.300 0.070 0.000 1.042 100 I CB 1.759 39.788 38.000 0.048 0.000 1.277 100 I HN 0.818 nan 8.210 nan 0.000 0.423 101 D N 3.728 124.147 120.400 0.030 0.000 2.501 101 D HA 0.154 4.794 4.640 -0.001 0.000 0.224 101 D C -0.104 176.194 176.300 -0.005 0.000 1.202 101 D CA -0.141 53.871 54.000 0.019 0.000 0.829 101 D CB 0.391 41.197 40.800 0.008 0.000 1.023 101 D HN 0.246 nan 8.370 nan 0.000 0.499 102 S N 0.037 115.723 115.700 -0.022 0.000 2.568 102 S HA 0.056 4.526 4.470 -0.001 0.000 0.282 102 S C 1.708 176.281 174.600 -0.045 0.000 1.338 102 S CA -0.594 57.580 58.200 -0.044 0.000 1.045 102 S CB 1.844 64.999 63.200 -0.074 0.000 0.873 102 S HN 0.072 nan 8.310 nan 0.000 0.516 103 V N 1.903 121.794 119.914 -0.038 0.000 2.332 103 V HA -0.108 4.011 4.120 -0.001 0.000 0.248 103 V C 1.260 177.326 176.094 -0.047 0.000 1.055 103 V CA 1.515 63.800 62.300 -0.024 0.000 1.038 103 V CB -0.481 31.331 31.823 -0.017 0.000 0.651 103 V HN 0.847 nan 8.190 nan 0.000 0.450 104 N N -0.200 118.446 118.700 -0.090 0.000 2.314 104 N HA 0.314 5.054 4.740 -0.001 0.000 0.304 104 N C -1.474 173.882 175.510 -0.257 0.000 1.073 104 N CA -0.222 52.736 53.050 -0.154 0.000 0.822 104 N CB 2.475 40.893 38.487 -0.115 0.000 1.280 104 N HN 0.011 nan 8.380 nan 0.000 0.489 105 V N 2.439 122.070 119.914 -0.472 0.000 2.378 105 V HA 0.412 4.532 4.120 -0.001 0.000 0.288 105 V C -0.413 175.385 176.094 -0.492 0.000 1.016 105 V CA -0.625 61.322 62.300 -0.588 0.000 0.840 105 V CB 0.964 32.110 31.823 -1.128 0.000 0.994 105 V HN 0.779 nan 8.190 nan 0.000 0.431 106 S N 4.540 120.063 115.700 -0.296 0.000 2.614 106 S HA 0.846 5.315 4.470 -0.001 0.000 0.288 106 S C -1.063 173.440 174.600 -0.161 0.000 1.137 106 S CA -0.791 57.278 58.200 -0.217 0.000 0.992 106 S CB 2.069 65.175 63.200 -0.156 0.000 1.026 106 S HN 0.651 nan 8.310 nan 0.000 0.486 107 Q N 0.839 120.551 119.800 -0.147 0.000 2.511 107 Q HA 0.673 5.013 4.340 -0.001 0.000 0.289 107 Q C -1.370 174.572 176.000 -0.098 0.000 1.021 107 Q CA -0.921 54.818 55.803 -0.105 0.000 0.785 107 Q CB 2.697 31.376 28.738 -0.097 0.000 1.472 107 Q HN 0.758 nan 8.270 nan 0.000 0.411 108 T N 1.174 115.678 114.554 -0.083 0.000 2.876 108 T HA 0.549 4.898 4.350 -0.001 0.000 0.289 108 T C -1.601 173.017 174.700 -0.137 0.000 1.014 108 T CA -0.573 61.466 62.100 -0.102 0.000 0.986 108 T CB 1.165 69.990 68.868 -0.072 0.000 1.021 108 T HN 0.355 nan 8.240 nan 0.000 0.458 109 L N 2.954 124.077 121.223 -0.166 0.000 2.298 109 L HA 0.786 5.125 4.340 -0.001 0.000 0.284 109 L C 0.198 176.869 176.870 -0.331 0.000 1.013 109 L CA 0.030 54.770 54.840 -0.167 0.000 0.824 109 L CB 0.646 42.673 42.059 -0.053 0.000 1.221 109 L HN 0.761 nan 8.230 nan 0.000 0.418 110 G N 3.436 111.846 108.800 -0.651 0.000 2.389 110 G HA2 0.448 4.407 3.960 -0.001 0.000 0.328 110 G HA3 0.448 4.407 3.960 -0.001 0.000 0.328 110 G C -2.077 172.525 174.900 -0.497 0.000 1.133 110 G CA -0.335 43.982 45.100 -1.304 0.000 0.891 110 G HN 0.587 nan 8.290 nan 0.000 0.485 111 Y N 0.776 120.883 120.300 -0.322 0.000 2.406 111 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 111 Y C -0.583 175.288 175.900 -0.048 0.000 0.975 111 Y CA -1.067 56.893 58.100 -0.235 0.000 1.056 111 Y CB 1.831 40.181 38.460 -0.183 0.000 1.210 111 Y HN 0.601 nan 8.280 nan 0.000 0.448 112 N N 5.758 123.877 118.700 -0.969 0.000 2.258 112 N HA 0.447 5.187 4.740 -0.001 0.000 0.299 112 N C -1.264 173.696 175.510 -0.917 0.000 1.047 112 N CA -0.892 51.795 53.050 -0.605 0.000 0.814 112 N CB 1.473 39.812 38.487 -0.247 0.000 1.413 112 N HN 0.426 nan 8.380 nan 0.000 0.478 113 I N 1.716 122.018 120.570 -0.445 0.000 3.075 113 I HA -0.126 4.044 4.170 -0.001 0.000 0.320 113 I C 1.617 177.584 176.117 -0.251 0.000 1.211 113 I CA 1.522 62.685 61.300 -0.228 0.000 1.463 113 I CB -0.880 37.087 38.000 -0.054 0.000 1.308 113 I HN 1.011 nan 8.210 nan 0.000 0.553 114 G N 4.017 112.735 108.800 -0.136 0.000 2.184 114 G HA2 0.041 4.001 3.960 -0.001 0.000 0.206 114 G HA3 0.041 4.001 3.960 -0.001 0.000 0.206 114 G C 0.788 175.573 174.900 -0.191 0.000 0.995 114 G CA -0.065 44.985 45.100 -0.084 0.000 0.651 114 G HN 1.816 nan 8.290 nan 0.000 0.511 115 G N -0.566 107.941 108.800 -0.488 0.000 2.248 115 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.263 115 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.263 115 G C -0.296 174.242 174.900 -0.603 0.000 1.082 115 G CA 0.296 44.807 45.100 -0.981 0.000 0.863 115 G HN 1.050 nan 8.290 nan 0.000 0.495 116 N N 0.097 118.338 118.700 -0.765 0.000 2.511 116 N HA 0.553 5.293 4.740 -0.001 0.000 0.249 116 N C -0.713 174.476 175.510 -0.536 0.000 0.971 116 N CA -0.130 52.642 53.050 -0.463 0.000 0.938 116 N CB 0.850 39.132 38.487 -0.341 0.000 1.131 116 N HN 0.150 nan 8.380 nan 0.000 0.505 117 F N 0.828 120.733 119.950 -0.075 0.000 2.436 117 F HA 0.299 4.826 4.527 -0.000 0.000 0.340 117 F C 0.977 176.740 175.800 -0.062 0.000 1.113 117 F CA -0.883 57.102 58.000 -0.024 0.000 1.022 117 F CB 1.218 40.241 39.000 0.037 0.000 1.128 117 F HN 0.215 nan 8.300 nan 0.000 0.466 118 N N 2.499 121.216 118.700 0.029 0.000 2.621 118 N HA 0.215 4.955 4.740 -0.001 0.000 0.237 118 N C -0.689 174.790 175.510 -0.051 0.000 0.997 118 N CA 0.043 53.095 53.050 0.003 0.000 0.918 118 N CB 0.935 39.458 38.487 0.061 0.000 1.122 118 N HN 0.539 nan 8.380 nan 0.000 0.510 129 F N 2.606 122.540 119.950 -0.027 0.000 2.598 129 F HA 0.566 5.093 4.527 -0.000 0.000 0.327 129 F C 1.371 177.180 175.800 0.015 0.000 1.057 129 F CA -1.157 56.828 58.000 -0.025 0.000 0.957 129 F CB 1.062 40.054 39.000 -0.013 0.000 1.278 129 F HN 0.415 nan 8.300 nan 0.000 0.484 130 N N -0.424 118.421 118.700 0.243 0.000 2.216 130 N HA -0.074 4.665 4.740 -0.001 0.000 0.183 130 N C -1.049 174.659 175.510 0.329 0.000 1.017 130 N CA 1.069 54.248 53.050 0.215 0.000 0.861 130 N CB 0.045 38.644 38.487 0.186 0.000 0.986 130 N HN 0.515 nan 8.380 nan 0.000 0.428 131 Y N -0.564 119.864 120.300 0.213 0.000 2.544 131 Y HA 0.538 5.087 4.550 -0.001 0.000 0.342 131 Y C -1.339 174.640 175.900 0.132 0.000 1.062 131 Y CA -1.445 56.751 58.100 0.161 0.000 1.023 131 Y CB 1.404 39.949 38.460 0.143 0.000 1.308 131 Y HN -0.043 nan 8.280 nan 0.000 0.457 132 S N 3.713 119.054 115.700 -0.599 0.000 2.588 132 S HA 0.834 5.303 4.470 -0.001 0.000 0.275 132 S C -1.828 172.392 174.600 -0.634 0.000 1.130 132 S CA -0.965 56.962 58.200 -0.454 0.000 0.855 132 S CB 2.528 65.616 63.200 -0.187 0.000 1.116 132 S HN 0.585 nan 8.310 nan 0.000 0.472 133 K N 1.051 121.243 120.400 -0.347 0.000 2.513 133 K HA 0.695 5.014 4.320 -0.001 0.000 0.251 133 K C -0.857 175.646 176.600 -0.162 0.000 0.939 133 K CA -0.107 56.035 56.287 -0.242 0.000 0.793 133 K CB 2.067 34.488 32.500 -0.132 0.000 1.241 133 K HN 1.027 nan 8.250 nan 0.000 0.431 134 T N 1.079 115.550 114.554 -0.138 0.000 2.930 134 T HA 0.797 5.146 4.350 -0.001 0.000 0.290 134 T C 0.041 174.670 174.700 -0.119 0.000 1.052 134 T CA -0.960 61.069 62.100 -0.119 0.000 1.017 134 T CB 0.702 69.506 68.868 -0.105 0.000 1.137 134 T HN 0.536 nan 8.240 nan 0.000 0.511 135 I N -1.578 118.912 120.570 -0.133 0.000 2.689 135 I HA 0.864 5.034 4.170 -0.001 0.000 0.299 135 I C -0.737 175.277 176.117 -0.171 0.000 1.059 135 I CA -0.930 60.275 61.300 -0.158 0.000 1.055 135 I CB 2.388 40.267 38.000 -0.202 0.000 1.243 135 I HN 0.749 nan 8.210 nan 0.000 0.425 136 S N 4.323 119.929 115.700 -0.156 0.000 2.652 136 S HA 0.663 5.133 4.470 -0.001 0.000 0.273 136 S C -1.475 173.067 174.600 -0.096 0.000 1.172 136 S CA -0.492 57.607 58.200 -0.168 0.000 1.009 136 S CB 0.806 63.932 63.200 -0.124 0.000 1.094 136 S HN 0.848 nan 8.310 nan 0.000 0.471 137 Y N 1.833 122.005 120.300 -0.214 0.000 2.571 137 Y HA 0.698 5.248 4.550 -0.000 0.000 0.341 137 Y C -1.019 174.831 175.900 -0.083 0.000 1.076 137 Y CA -1.175 56.813 58.100 -0.188 0.000 1.029 137 Y CB 0.768 39.049 38.460 -0.298 0.000 1.308 137 Y HN 0.442 nan 8.280 nan 0.000 0.461 138 N N 2.114 120.926 118.700 0.187 0.000 2.405 138 N HA 0.285 5.025 4.740 -0.001 0.000 0.299 138 N C -1.134 174.533 175.510 0.262 0.000 1.075 138 N CA -0.675 52.450 53.050 0.124 0.000 0.884 138 N CB 1.908 40.430 38.487 0.059 0.000 1.194 138 N HN 0.879 nan 8.380 nan 0.000 0.491 139 Q N -0.618 119.283 119.800 0.168 0.000 2.248 139 Q HA 0.136 4.476 4.340 -0.001 0.000 0.324 139 Q C -0.461 175.599 176.000 0.101 0.000 0.867 139 Q CA -0.477 55.410 55.803 0.140 0.000 1.101 139 Q CB 0.405 29.281 28.738 0.231 0.000 1.328 139 Q HN 0.469 nan 8.270 nan 0.000 0.408 140 Q N 1.809 121.649 119.800 0.066 0.000 2.398 140 Q HA -0.159 4.181 4.340 -0.001 0.000 0.329 140 Q C -0.409 175.638 176.000 0.079 0.000 1.079 140 Q CA 1.838 57.672 55.803 0.051 0.000 1.041 140 Q CB 0.038 28.805 28.738 0.049 0.000 1.084 140 Q HN 0.754 nan 8.270 nan 0.000 0.386 141 N N 0.997 119.649 118.700 -0.080 0.000 2.936 141 N HA -0.263 4.476 4.740 -0.001 0.000 0.236 141 N C -1.232 174.046 175.510 -0.387 0.000 0.930 141 N CA 1.028 53.821 53.050 -0.430 0.000 0.966 141 N CB -0.813 37.208 38.487 -0.777 0.000 1.090 141 N HN 0.468 nan 8.380 nan 0.000 0.592 142 Y N 0.356 120.527 120.300 -0.215 0.000 2.602 142 Y HA 0.756 5.306 4.550 -0.001 0.000 0.330 142 Y C 0.136 175.991 175.900 -0.074 0.000 1.114 142 Y CA -0.784 57.239 58.100 -0.128 0.000 1.182 142 Y CB 1.111 39.524 38.460 -0.078 0.000 1.305 142 Y HN -0.001 nan 8.280 nan 0.000 0.502 143 I N 0.395 121.023 120.570 0.096 0.000 2.619 143 I HA 0.451 4.621 4.170 -0.001 0.000 0.292 143 I C -1.178 175.028 176.117 0.148 0.000 1.100 143 I CA -0.248 61.109 61.300 0.094 0.000 1.043 143 I CB 1.469 39.495 38.000 0.043 0.000 1.239 143 I HN 0.513 nan 8.210 nan 0.000 0.420 144 S N 5.778 121.598 115.700 0.200 0.000 2.525 144 S HA 0.604 5.074 4.470 -0.001 0.000 0.290 144 S C -0.916 173.856 174.600 0.287 0.000 1.152 144 S CA -0.513 57.858 58.200 0.285 0.000 1.072 144 S CB 1.510 64.957 63.200 0.413 0.000 1.027 144 S HN 0.653 nan 8.310 nan 0.000 0.500 145 E N 1.288 121.691 120.200 0.339 0.000 2.400 145 E HA 0.264 4.614 4.350 -0.001 0.000 0.285 145 E C -1.792 174.972 176.600 0.273 0.000 1.005 145 E CA -0.505 56.069 56.400 0.290 0.000 0.816 145 E CB 1.168 30.978 29.700 0.183 0.000 1.220 145 E HN 0.365 nan 8.360 nan 0.000 0.426 146 V N 4.389 124.410 119.914 0.179 0.000 2.470 146 V HA 0.037 4.157 4.120 -0.001 0.000 0.276 146 V C 0.887 176.954 176.094 -0.046 0.000 1.040 146 V CA 0.657 62.904 62.300 -0.089 0.000 1.008 146 V CB 1.073 32.775 31.823 -0.202 0.000 0.990 146 V HN 0.742 nan 8.190 nan 0.000 0.477 147 E N 2.999 123.167 120.200 -0.052 0.000 2.318 147 E HA 0.060 4.410 4.350 -0.001 0.000 0.193 147 E C 0.457 177.083 176.600 0.042 0.000 0.998 147 E CA 0.354 56.762 56.400 0.013 0.000 0.859 147 E CB 0.384 30.105 29.700 0.034 0.000 0.812 147 E HN 0.766 nan 8.360 nan 0.000 0.492 148 H N 0.070 119.035 119.070 -0.176 0.000 3.121 148 H HA 0.151 4.706 4.556 -0.000 0.000 0.337 148 H C -1.905 173.261 175.328 -0.270 0.000 1.198 148 H CA -0.602 55.344 56.048 -0.169 0.000 1.274 148 H CB 1.563 31.251 29.762 -0.122 0.000 1.954 148 H HN 0.016 nan 8.280 nan 0.000 0.531 149 Q N 2.949 122.220 119.800 -0.881 0.000 2.479 149 Q HA 0.466 4.805 4.340 -0.001 0.000 0.276 149 Q C -1.760 173.905 176.000 -0.559 0.000 0.989 149 Q CA -0.810 54.583 55.803 -0.684 0.000 0.864 149 Q CB 1.860 30.231 28.738 -0.612 0.000 1.444 149 Q HN 0.823 nan 8.270 nan 0.000 0.388 150 N N -0.798 117.698 118.700 -0.339 0.000 3.449 150 N HA 0.320 5.060 4.740 -0.001 0.000 0.312 150 N C -0.194 175.275 175.510 -0.069 0.000 1.582 150 N CA -0.330 52.618 53.050 -0.170 0.000 0.850 150 N CB 0.046 38.454 38.487 -0.131 0.000 1.822 150 N HN 0.697 nan 8.380 nan 0.000 0.577 151 S N -1.599 114.092 115.700 -0.014 0.000 2.507 151 S HA 0.002 4.472 4.470 -0.001 0.000 0.235 151 S C 0.621 175.251 174.600 0.051 0.000 0.988 151 S CA 0.623 58.839 58.200 0.027 0.000 0.944 151 S CB -0.336 62.883 63.200 0.032 0.000 0.762 151 S HN 0.483 nan 8.310 nan 0.000 0.526 152 K N 0.845 121.271 120.400 0.042 0.000 2.402 152 K HA 0.291 4.611 4.320 -0.001 0.000 0.203 152 K C 0.237 176.886 176.600 0.082 0.000 1.077 152 K CA 0.437 56.771 56.287 0.078 0.000 1.051 152 K CB 1.119 33.661 32.500 0.070 0.000 0.907 152 K HN 0.583 nan 8.250 nan 0.000 0.554 153 S N -1.011 114.706 115.700 0.028 0.000 2.615 153 S HA 0.590 5.060 4.470 -0.001 0.000 0.269 153 S C -1.259 173.251 174.600 -0.150 0.000 1.161 153 S CA -0.842 57.362 58.200 0.007 0.000 0.817 153 S CB 2.375 65.626 63.200 0.085 0.000 1.131 153 S HN -0.133 nan 8.310 nan 0.000 0.467 154 V N 0.051 119.832 119.914 -0.221 0.000 2.817 154 V HA 0.875 4.994 4.120 -0.001 0.000 0.303 154 V C -1.231 174.568 176.094 -0.493 0.000 1.151 154 V CA 0.661 62.630 62.300 -0.552 0.000 0.929 154 V CB 1.182 32.439 31.823 -0.944 0.000 1.030 154 V HN 1.687 nan 8.190 nan 0.000 0.427 155 Q N 6.490 125.992 119.800 -0.496 0.000 2.304 155 Q HA 0.643 4.982 4.340 -0.001 0.000 0.270 155 Q C -1.323 174.486 176.000 -0.318 0.000 1.035 155 Q CA -0.564 55.073 55.803 -0.278 0.000 0.781 155 Q CB 1.985 30.669 28.738 -0.091 0.000 1.261 155 Q HN 0.885 nan 8.270 nan 0.000 0.444 156 W N 0.946 122.183 121.300 -0.105 0.000 2.570 156 W HA 0.764 5.424 4.660 -0.001 0.000 0.337 156 W C 0.296 176.777 176.519 -0.064 0.000 1.067 156 W CA -0.915 56.386 57.345 -0.073 0.000 1.229 156 W CB 2.294 31.655 29.460 -0.166 0.000 1.355 156 W HN 0.999 nan 8.180 nan 0.000 0.555 157 G N 2.473 111.421 108.800 0.247 0.000 2.609 157 G HA2 0.621 4.581 3.960 -0.001 0.000 0.308 157 G HA3 0.621 4.581 3.960 -0.001 0.000 0.308 157 G C -1.713 173.283 174.900 0.161 0.000 1.369 157 G CA -0.591 44.602 45.100 0.154 0.000 0.958 157 G HN 0.233 nan 8.290 nan 0.000 0.499 158 I N 2.443 123.067 120.570 0.091 0.000 2.428 158 I HA 0.301 4.471 4.170 -0.001 0.000 0.279 158 I C 0.271 176.478 176.117 0.150 0.000 1.040 158 I CA -0.629 60.709 61.300 0.063 0.000 1.171 158 I CB 1.338 39.193 38.000 -0.241 0.000 1.312 158 I HN 0.538 nan 8.210 nan 0.000 0.470 159 K N 3.991 124.442 120.400 0.086 0.000 2.221 159 K HA 0.931 5.251 4.320 -0.001 0.000 0.243 159 K C -0.233 176.027 176.600 -0.567 0.000 0.968 159 K CA -1.001 55.171 56.287 -0.192 0.000 0.846 159 K CB 1.668 33.981 32.500 -0.312 0.000 1.141 159 K HN 0.341 nan 8.250 nan 0.000 0.434 160 A N 1.900 124.018 122.820 -1.169 0.000 2.553 160 A HA -0.063 4.257 4.320 -0.001 0.000 0.258 160 A C 0.193 177.472 177.584 -0.510 0.000 1.069 160 A CA 0.149 51.526 52.037 -1.100 0.000 0.767 160 A CB -0.664 18.059 19.000 -0.461 0.000 0.997 160 A HN 0.942 nan 8.150 nan 0.000 0.512 161 N N 1.357 119.792 118.700 -0.440 0.000 2.660 161 N HA 0.123 4.863 4.740 -0.001 0.000 0.231 161 N C 0.156 175.588 175.510 -0.131 0.000 1.022 161 N CA 1.089 54.014 53.050 -0.209 0.000 1.178 161 N CB 0.640 39.022 38.487 -0.175 0.000 1.536 161 N HN 0.568 nan 8.380 nan 0.000 0.582 162 S N -0.833 114.665 115.700 -0.336 0.000 2.538 162 S HA 0.620 5.089 4.470 -0.001 0.000 0.288 162 S C -1.800 172.529 174.600 -0.452 0.000 1.108 162 S CA -0.633 57.454 58.200 -0.189 0.000 0.971 162 S CB 0.068 63.211 63.200 -0.095 0.000 1.041 162 S HN 0.179 nan 8.310 nan 0.000 0.483 163 F N 2.290 122.214 119.950 -0.043 0.000 2.520 163 F HA 0.700 5.227 4.527 -0.000 0.000 0.322 163 F C 0.723 176.521 175.800 -0.003 0.000 1.103 163 F CA -0.901 57.087 58.000 -0.020 0.000 0.926 163 F CB 1.687 40.642 39.000 -0.075 0.000 1.154 163 F HN 0.565 nan 8.300 nan 0.000 0.453 164 I N 1.763 122.435 120.570 0.169 0.000 2.307 164 I HA 0.560 4.730 4.170 -0.001 0.000 0.287 164 I C 0.327 176.529 176.117 0.141 0.000 1.054 164 I CA -0.570 60.801 61.300 0.117 0.000 1.218 164 I CB 0.120 38.166 38.000 0.076 0.000 1.398 164 I HN 0.671 nan 8.210 nan 0.000 0.475 169 K N -0.489 119.937 120.400 0.043 0.000 2.426 169 K HA 0.901 5.221 4.320 -0.001 0.000 0.251 169 K C -0.856 175.776 176.600 0.055 0.000 0.941 169 K CA -0.539 55.783 56.287 0.058 0.000 0.808 169 K CB 1.726 34.254 32.500 0.046 0.000 1.265 169 K HN 0.693 nan 8.250 nan 0.000 0.432 170 M N 1.634 121.284 119.600 0.085 0.000 2.433 170 M HA 0.406 4.886 4.480 -0.001 0.000 0.290 170 M C 0.243 176.625 176.300 0.138 0.000 1.173 170 M CA -1.128 54.209 55.300 0.060 0.000 0.905 170 M CB 2.587 35.168 32.600 -0.032 0.000 1.692 170 M HN 0.851 nan 8.290 nan 0.000 0.462 171 S N 0.703 116.470 115.700 0.111 0.000 2.634 171 S HA 0.423 4.892 4.470 -0.001 0.000 0.261 171 S C 1.161 175.869 174.600 0.179 0.000 1.271 171 S CA -0.073 58.225 58.200 0.163 0.000 0.985 171 S CB 1.018 64.312 63.200 0.157 0.000 0.968 171 S HN 0.935 nan 8.310 nan 0.000 0.568 172 G N -0.772 108.155 108.800 0.213 0.000 2.559 172 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.216 172 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.216 172 G C 1.053 176.010 174.900 0.095 0.000 1.126 172 G CA 0.288 45.496 45.100 0.180 0.000 0.778 172 G HN 0.877 nan 8.290 nan 0.000 0.543 173 H N -0.360 118.813 119.070 0.173 0.000 2.586 173 H HA 0.079 4.635 4.556 -0.001 0.000 0.273 173 H C -0.002 175.326 175.328 -0.000 0.000 0.997 173 H CA -0.279 55.798 56.048 0.049 0.000 1.177 173 H CB 0.593 30.326 29.762 -0.047 0.000 1.471 173 H HN 0.238 nan 8.280 nan 0.000 0.538 174 D N 2.320 122.761 120.400 0.069 0.000 2.434 174 D HA -0.021 4.619 4.640 -0.001 0.000 0.252 174 D C -1.556 174.738 176.300 -0.011 0.000 1.185 174 D CA -1.518 52.486 54.000 0.006 0.000 0.886 174 D CB 1.667 42.440 40.800 -0.045 0.000 1.148 174 D HN 0.095 nan 8.370 nan 0.000 0.483 175 P HA -0.091 nan 4.420 nan 0.000 0.219 175 P C 0.615 177.928 177.300 0.022 0.000 1.146 175 P CA 0.843 63.966 63.100 0.037 0.000 0.808 175 P CB 0.298 32.019 31.700 0.035 0.000 0.779 176 N N -0.891 117.797 118.700 -0.021 0.000 2.322 176 N HA 0.038 4.778 4.740 -0.001 0.000 0.194 176 N C 0.346 175.790 175.510 -0.109 0.000 1.126 176 N CA -0.159 52.869 53.050 -0.037 0.000 0.845 176 N CB -0.083 38.385 38.487 -0.031 0.000 0.976 176 N HN 0.151 nan 8.380 nan 0.000 0.475 177 L N 1.053 122.142 121.223 -0.224 0.000 2.499 177 L HA 0.004 4.343 4.340 -0.001 0.000 0.273 177 L C 0.167 176.737 176.870 -0.499 0.000 1.195 177 L CA 0.695 55.200 54.840 -0.558 0.000 0.882 177 L CB -0.479 41.023 42.059 -0.928 0.000 1.133 177 L HN 0.110 nan 8.230 nan 0.000 0.483 178 F N 1.827 121.647 119.950 -0.216 0.000 2.619 178 F HA -0.235 4.291 4.527 -0.001 0.000 0.425 178 F C 0.719 176.522 175.800 0.005 0.000 0.575 178 F CA 0.623 58.539 58.000 -0.141 0.000 1.289 178 F CB -2.548 36.296 39.000 -0.261 0.000 1.859 178 F HN 0.260 nan 8.300 nan 0.000 0.280 179 V N 1.186 121.150 119.914 0.084 0.000 2.557 179 V HA 0.356 4.476 4.120 -0.001 0.000 0.301 179 V C 1.461 177.366 176.094 -0.315 0.000 1.026 179 V CA 0.540 62.785 62.300 -0.092 0.000 1.137 179 V CB 0.319 32.075 31.823 -0.111 0.000 0.917 179 V HN 0.458 nan 8.190 nan 0.000 0.484 180 G N 3.249 111.769 108.800 -0.466 0.000 2.516 180 G HA2 0.233 4.193 3.960 -0.001 0.000 0.276 180 G HA3 0.233 4.193 3.960 -0.001 0.000 0.276 180 G C -0.089 174.407 174.900 -0.673 0.000 1.390 180 G CA -0.163 44.548 45.100 -0.648 0.000 1.050 180 G HN 0.743 nan 8.290 nan 0.000 0.519 181 Y N -1.357 118.898 120.300 -0.074 0.000 2.500 181 Y HA 0.340 4.890 4.550 -0.001 0.000 0.246 181 Y C 0.793 176.657 175.900 -0.059 0.000 1.146 181 Y CA -0.212 57.855 58.100 -0.056 0.000 1.230 181 Y CB 0.777 39.229 38.460 -0.013 0.000 1.214 181 Y HN 0.086 nan 8.280 nan 0.000 0.526 182 K N 2.564 122.976 120.400 0.021 0.000 2.533 182 K HA 0.210 4.529 4.320 -0.001 0.000 0.207 182 K C -2.270 174.287 176.600 -0.071 0.000 1.052 182 K CA -1.562 54.751 56.287 0.042 0.000 1.030 182 K CB 0.909 33.480 32.500 0.119 0.000 1.522 182 K HN -0.054 nan 8.250 nan 0.000 0.543 183 P HA -0.194 nan 4.420 nan 0.000 0.221 183 P C 0.377 177.479 177.300 -0.331 0.000 1.145 183 P CA 1.297 64.093 63.100 -0.506 0.000 0.795 183 P CB 0.134 31.509 31.700 -0.543 0.000 0.775 184 Y N -0.797 119.555 120.300 0.087 0.000 2.449 184 Y HA 0.189 4.739 4.550 -0.001 0.000 0.254 184 Y C 1.744 177.736 175.900 0.154 0.000 1.140 184 Y CA -0.335 57.839 58.100 0.123 0.000 1.272 184 Y CB 0.280 38.780 38.460 0.066 0.000 1.114 184 Y HN -0.092 nan 8.280 nan 0.000 0.525 185 S N 0.461 116.343 115.700 0.302 0.000 2.579 185 S HA -0.014 4.456 4.470 -0.001 0.000 0.275 185 S C 0.856 175.547 174.600 0.151 0.000 1.345 185 S CA -0.276 58.050 58.200 0.209 0.000 1.031 185 S CB 0.996 64.303 63.200 0.179 0.000 0.892 185 S HN 0.462 nan 8.310 nan 0.000 0.529 186 Q N 1.484 121.329 119.800 0.075 0.000 2.356 186 Q HA 0.197 4.536 4.340 -0.001 0.000 0.205 186 Q C -0.174 175.799 176.000 -0.044 0.000 0.901 186 Q CA -0.117 55.692 55.803 0.010 0.000 0.938 186 Q CB 0.110 28.870 28.738 0.037 0.000 1.081 186 Q HN 0.561 nan 8.270 nan 0.000 0.517 187 N N 1.947 120.635 118.700 -0.021 0.000 2.406 187 N HA 0.057 4.797 4.740 -0.001 0.000 0.251 187 N C -1.821 173.651 175.510 -0.062 0.000 1.069 187 N CA -2.057 50.982 53.050 -0.019 0.000 0.947 187 N CB 1.144 39.639 38.487 0.013 0.000 1.111 187 N HN -0.097 nan 8.380 nan 0.000 0.497 188 P HA -0.196 nan 4.420 nan 0.000 0.217 188 P C 1.103 178.501 177.300 0.163 0.000 1.148 188 P CA 0.942 64.036 63.100 -0.011 0.000 0.828 188 P CB 0.492 32.244 31.700 0.087 0.000 0.783 189 R N 0.793 121.318 120.500 0.042 0.000 2.120 189 R HA -0.117 4.223 4.340 -0.001 0.000 0.234 189 R C 1.714 177.985 176.300 -0.047 0.000 1.123 189 R CA 1.637 57.624 56.100 -0.189 0.000 0.975 189 R CB -1.279 28.855 30.300 -0.278 0.000 0.866 189 R HN 0.047 nan 8.270 nan 0.000 0.446 190 D N -1.004 119.417 120.400 0.035 0.000 2.348 190 D HA -0.131 4.509 4.640 -0.001 0.000 0.216 190 D C 0.679 177.048 176.300 0.116 0.000 0.970 190 D CA 0.750 54.796 54.000 0.077 0.000 0.889 190 D CB -0.060 40.804 40.800 0.106 0.000 0.912 190 D HN 0.270 nan 8.370 nan 0.000 0.524 191 Y N -0.576 119.615 120.300 -0.180 0.000 2.578 191 Y HA 0.115 4.664 4.550 -0.001 0.000 0.297 191 Y C 0.124 175.441 175.900 -0.971 0.000 1.176 191 Y CA -0.055 57.725 58.100 -0.532 0.000 1.315 191 Y CB -0.366 37.713 38.460 -0.636 0.000 1.031 191 Y HN -0.206 nan 8.280 nan 0.000 0.524 192 F N -2.200 117.770 119.950 0.034 0.000 2.603 192 F HA 0.448 4.975 4.527 -0.001 0.000 0.317 192 F C -0.100 175.621 175.800 -0.131 0.000 1.066 192 F CA -2.304 55.677 58.000 -0.032 0.000 0.941 192 F CB 0.729 39.798 39.000 0.116 0.000 1.291 192 F HN -0.398 nan 8.300 nan 0.000 0.472 193 V N 0.867 120.796 119.914 0.025 0.000 2.901 193 V HA 0.242 4.362 4.120 -0.001 0.000 0.307 193 V C -2.225 173.901 176.094 0.054 0.000 1.084 193 V CA -1.271 61.017 62.300 -0.020 0.000 1.184 193 V CB -0.307 31.549 31.823 0.056 0.000 0.941 193 V HN 0.566 nan 8.190 nan 0.000 0.493 194 P HA 0.158 nan 4.420 nan 0.000 0.271 194 P C 0.051 177.386 177.300 0.059 0.000 1.233 194 P CA -0.075 63.059 63.100 0.057 0.000 0.789 194 P CB 0.722 32.474 31.700 0.087 0.000 0.951 195 D N 0.729 121.144 120.400 0.025 0.000 2.149 195 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 195 D C 1.535 177.875 176.300 0.067 0.000 0.990 195 D CA 1.725 55.741 54.000 0.027 0.000 0.839 195 D CB -0.883 39.864 40.800 -0.089 0.000 0.948 195 D HN 0.558 nan 8.370 nan 0.000 0.460 196 N N 0.737 119.467 118.700 0.049 0.000 2.348 196 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 196 N C 1.011 176.597 175.510 0.126 0.000 1.019 196 N CA 0.952 54.047 53.050 0.074 0.000 0.880 196 N CB -0.416 38.104 38.487 0.056 0.000 0.965 196 N HN 0.233 nan 8.380 nan 0.000 0.437 197 E N -1.085 119.201 120.200 0.145 0.000 2.463 197 E HA 0.153 4.502 4.350 -0.001 0.000 0.193 197 E C -0.626 176.099 176.600 0.209 0.000 1.041 197 E CA -0.311 56.196 56.400 0.178 0.000 0.879 197 E CB 0.317 30.136 29.700 0.197 0.000 0.997 197 E HN 0.182 nan 8.360 nan 0.000 0.478 198 L N 1.764 123.112 121.223 0.208 0.000 2.331 198 L HA 0.381 4.721 4.340 -0.001 0.000 0.275 198 L C -2.316 174.703 176.870 0.249 0.000 1.022 198 L CA -2.574 52.385 54.840 0.198 0.000 0.812 198 L CB 1.183 43.315 42.059 0.121 0.000 1.257 198 L HN -0.153 nan 8.230 nan 0.000 0.435 199 P HA 0.297 nan 4.420 nan 0.000 0.281 199 P C -2.465 174.687 177.300 -0.248 0.000 1.249 199 P CA -1.683 61.475 63.100 0.098 0.000 0.810 199 P CB 0.711 32.559 31.700 0.246 0.000 1.008 200 P HA -0.123 nan 4.420 nan 0.000 0.217 200 P C 1.630 178.712 177.300 -0.363 0.000 1.151 200 P CA 1.479 64.179 63.100 -0.665 0.000 0.849 200 P CB -0.130 31.462 31.700 -0.179 0.000 0.787 201 L N -1.896 119.203 121.223 -0.207 0.000 2.456 201 L HA -0.082 4.257 4.340 -0.001 0.000 0.224 201 L C 1.873 178.769 176.870 0.043 0.000 1.148 201 L CA 1.130 55.867 54.840 -0.171 0.000 0.825 201 L CB -0.566 41.114 42.059 -0.631 0.000 0.937 201 L HN -0.012 nan 8.230 nan 0.000 0.450 202 V N -0.916 119.006 119.914 0.013 0.000 2.627 202 V HA -0.137 3.982 4.120 -0.001 0.000 0.239 202 V C 2.303 178.437 176.094 0.067 0.000 1.077 202 V CA 0.937 63.281 62.300 0.073 0.000 1.103 202 V CB -0.481 31.305 31.823 -0.063 0.000 0.802 202 V HN 0.534 nan 8.190 nan 0.000 0.482 203 H N -1.090 118.022 119.070 0.070 0.000 2.524 203 H HA 0.082 4.638 4.556 -0.001 0.000 0.282 203 H C 1.671 177.074 175.328 0.126 0.000 1.016 203 H CA 1.349 57.449 56.048 0.087 0.000 1.270 203 H CB 0.427 30.232 29.762 0.072 0.000 1.394 203 H HN 0.404 nan 8.280 nan 0.000 0.568 204 S N -0.982 114.889 115.700 0.284 0.000 3.429 204 S HA 0.494 4.963 4.470 -0.001 0.000 0.237 204 S C 0.764 175.550 174.600 0.309 0.000 1.037 204 S CA 0.144 58.558 58.200 0.356 0.000 0.806 204 S CB 1.598 65.041 63.200 0.406 0.000 0.882 204 S HN 0.816 nan 8.310 nan 0.000 0.556 205 G N 1.032 109.943 108.800 0.184 0.000 2.345 205 G HA2 0.357 4.317 3.960 -0.001 0.000 0.285 205 G HA3 0.357 4.317 3.960 -0.001 0.000 0.285 205 G C -2.329 172.487 174.900 -0.139 0.000 1.297 205 G CA -0.773 44.324 45.100 -0.004 0.000 0.875 205 G HN 0.223 nan 8.290 nan 0.000 0.506 206 F N 1.555 121.065 119.950 -0.733 0.000 2.495 206 F HA 0.682 5.208 4.527 -0.001 0.000 0.327 206 F C -0.477 175.074 175.800 -0.414 0.000 1.103 206 F CA -1.845 55.685 58.000 -0.783 0.000 0.949 206 F CB 1.944 39.988 39.000 -1.593 0.000 1.142 206 F HN 0.263 nan 8.300 nan 0.000 0.457 207 N N 7.757 126.088 118.700 -0.614 0.000 2.816 207 N HA 0.222 4.962 4.740 -0.001 0.000 0.236 207 N C -2.781 172.145 175.510 -0.974 0.000 1.076 207 N CA -1.147 51.613 53.050 -0.483 0.000 0.902 207 N CB 1.201 39.603 38.487 -0.142 0.000 1.149 207 N HN 0.347 nan 8.380 nan 0.000 0.506 208 P HA 0.018 nan 4.420 nan 0.000 0.269 208 P C -0.334 176.664 177.300 -0.504 0.000 1.215 208 P CA -0.012 62.442 63.100 -1.076 0.000 0.780 208 P CB 1.073 32.301 31.700 -0.786 0.000 0.898 209 S N 1.652 117.031 115.700 -0.534 0.000 2.446 209 S HA 0.575 5.045 4.470 -0.001 0.000 0.230 209 S C -1.536 172.678 174.600 -0.643 0.000 1.051 209 S CA -0.538 57.455 58.200 -0.346 0.000 1.113 209 S CB -0.701 62.377 63.200 -0.204 0.000 1.184 209 S HN 0.233 nan 8.310 nan 0.000 0.435 210 F N 3.026 122.788 119.950 -0.313 0.000 2.603 210 F HA 0.705 5.231 4.527 -0.000 0.000 0.317 210 F C 0.090 175.757 175.800 -0.221 0.000 1.066 210 F CA -0.905 56.852 58.000 -0.405 0.000 0.941 210 F CB 1.657 40.172 39.000 -0.807 0.000 1.291 210 F HN 0.282 nan 8.300 nan 0.000 0.472 211 I N 1.446 122.040 120.570 0.040 0.000 2.730 211 I HA 0.794 4.963 4.170 -0.001 0.000 0.298 211 I C -1.067 175.200 176.117 0.250 0.000 1.089 211 I CA -0.917 60.434 61.300 0.084 0.000 1.041 211 I CB 2.234 40.247 38.000 0.021 0.000 1.235 211 I HN 0.684 nan 8.210 nan 0.000 0.423 212 A N 3.061 125.972 122.820 0.152 0.000 2.488 212 A HA 0.734 5.053 4.320 -0.001 0.000 0.295 212 A C -0.913 176.677 177.584 0.011 0.000 1.045 212 A CA -0.441 51.703 52.037 0.177 0.000 0.703 212 A CB 1.665 20.791 19.000 0.210 0.000 1.271 212 A HN 0.560 nan 8.150 nan 0.000 0.400 213 T N 2.079 116.614 114.554 -0.031 0.000 2.797 213 T HA 0.642 4.992 4.350 -0.001 0.000 0.279 213 T C -0.067 174.592 174.700 -0.070 0.000 0.991 213 T CA -0.319 61.695 62.100 -0.143 0.000 0.979 213 T CB 1.160 69.767 68.868 -0.436 0.000 0.943 213 T HN 1.588 nan 8.240 nan 0.000 0.444 214 V N 0.776 120.696 119.914 0.010 0.000 2.823 214 V HA 0.959 5.079 4.120 -0.001 0.000 0.312 214 V C -0.181 176.041 176.094 0.212 0.000 1.072 214 V CA -1.050 61.334 62.300 0.140 0.000 0.937 214 V CB 1.904 33.880 31.823 0.255 0.000 1.013 214 V HN 0.920 nan 8.190 nan 0.000 0.430 215 S N 2.581 118.391 115.700 0.184 0.000 2.537 215 S HA 0.657 5.126 4.470 -0.001 0.000 0.301 215 S C -0.677 173.944 174.600 0.035 0.000 1.092 215 S CA -0.541 57.739 58.200 0.133 0.000 1.048 215 S CB 1.491 64.775 63.200 0.140 0.000 1.053 215 S HN 1.357 nan 8.310 nan 0.000 0.501 216 H N 1.372 120.238 119.070 -0.338 0.000 2.667 216 H HA 0.317 4.872 4.556 -0.001 0.000 0.353 216 H C -1.054 174.007 175.328 -0.443 0.000 1.072 216 H CA -0.465 55.263 56.048 -0.533 0.000 1.214 216 H CB 1.535 30.437 29.762 -1.433 0.000 1.600 216 H HN 0.694 nan 8.280 nan 0.000 0.527 217 E N 4.307 124.019 120.200 -0.814 0.000 2.328 217 E HA 0.008 4.358 4.350 -0.001 0.000 0.265 217 E C 0.156 176.379 176.600 -0.629 0.000 1.057 217 E CA -0.211 55.840 56.400 -0.581 0.000 0.916 217 E CB 0.568 30.026 29.700 -0.402 0.000 0.993 217 E HN 0.404 nan 8.360 nan 0.000 0.446 218 K N 1.079 121.281 120.400 -0.329 0.000 2.504 218 K HA -0.054 4.266 4.320 -0.001 0.000 0.278 218 K C 1.174 177.701 176.600 -0.123 0.000 1.025 218 K CA 0.952 57.139 56.287 -0.167 0.000 1.093 218 K CB 0.044 32.477 32.500 -0.111 0.000 0.873 218 K HN 0.854 nan 8.250 nan 0.000 0.483 219 G N 1.844 110.629 108.800 -0.025 0.000 2.196 219 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.268 219 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.268 219 G C 0.842 175.735 174.900 -0.011 0.000 0.975 219 G CA 0.995 46.096 45.100 0.002 0.000 0.648 219 G HN 0.647 nan 8.290 nan 0.000 0.538 220 S N -0.564 115.088 115.700 -0.080 0.000 2.603 220 S HA 0.507 4.977 4.470 -0.001 0.000 0.220 220 S C 1.121 175.749 174.600 0.046 0.000 0.967 220 S CA 0.848 59.004 58.200 -0.073 0.000 0.920 220 S CB 0.596 63.676 63.200 -0.199 0.000 0.773 220 S HN 2.227 nan 8.310 nan 0.000 0.529 221 G N 0.357 109.254 108.800 0.161 0.000 2.226 221 G HA2 0.221 4.180 3.960 -0.001 0.000 0.257 221 G HA3 0.221 4.180 3.960 -0.001 0.000 0.257 221 G C -0.726 174.351 174.900 0.295 0.000 1.732 221 G CA -0.573 44.651 45.100 0.207 0.000 0.914 221 G HN 0.028 nan 8.290 nan 0.000 0.742 222 D N 0.395 120.911 120.400 0.192 0.000 2.371 222 D HA 0.039 4.679 4.640 -0.001 0.000 0.221 222 D C 1.447 177.859 176.300 0.186 0.000 0.986 222 D CA 1.750 55.864 54.000 0.191 0.000 0.899 222 D CB 0.474 41.317 40.800 0.072 0.000 0.902 222 D HN 0.719 nan 8.370 nan 0.000 0.530 223 T N -2.435 112.220 114.554 0.169 0.000 2.900 223 T HA 0.642 4.991 4.350 -0.001 0.000 0.295 223 T C -0.416 174.349 174.700 0.108 0.000 1.044 223 T CA -0.770 61.361 62.100 0.051 0.000 0.995 223 T CB 2.601 71.463 68.868 -0.011 0.000 1.072 223 T HN -0.273 nan 8.240 nan 0.000 0.473 224 S N 1.057 116.750 115.700 -0.011 0.000 2.540 224 S HA 0.477 4.947 4.470 -0.001 0.000 0.275 224 S C -1.087 173.324 174.600 -0.316 0.000 1.123 224 S CA -0.947 57.202 58.200 -0.084 0.000 0.907 224 S CB 1.790 65.037 63.200 0.079 0.000 1.081 224 S HN 0.804 nan 8.310 nan 0.000 0.476 225 E N 1.301 121.284 120.200 -0.362 0.000 2.191 225 E HA 0.514 4.864 4.350 -0.001 0.000 0.278 225 E C -1.435 174.890 176.600 -0.459 0.000 0.972 225 E CA -0.357 55.877 56.400 -0.278 0.000 0.804 225 E CB 1.107 30.732 29.700 -0.125 0.000 1.110 225 E HN 0.375 nan 8.360 nan 0.000 0.394 226 F N 1.298 121.330 119.950 0.136 0.000 2.540 226 F HA 0.296 4.822 4.527 -0.000 0.000 0.317 226 F C 0.188 176.095 175.800 0.178 0.000 1.104 226 F CA -0.796 57.304 58.000 0.167 0.000 0.913 226 F CB 1.751 40.876 39.000 0.209 0.000 1.170 226 F HN 0.260 nan 8.300 nan 0.000 0.450 227 E N 4.088 124.463 120.200 0.292 0.000 2.145 227 E HA 0.530 4.880 4.350 -0.001 0.000 0.270 227 E C -0.971 175.737 176.600 0.180 0.000 0.906 227 E CA -0.454 56.046 56.400 0.166 0.000 0.761 227 E CB 2.297 32.034 29.700 0.062 0.000 1.116 227 E HN 0.457 nan 8.360 nan 0.000 0.408 228 I N 2.325 122.996 120.570 0.169 0.000 2.378 228 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 228 I C -0.294 175.832 176.117 0.014 0.000 0.992 228 I CA -0.465 60.919 61.300 0.140 0.000 1.154 228 I CB 1.956 40.073 38.000 0.194 0.000 1.315 228 I HN 0.342 nan 8.210 nan 0.000 0.448 229 T N 5.415 120.020 114.554 0.085 0.000 2.786 229 T HA 0.486 4.836 4.350 -0.001 0.000 0.283 229 T C -1.041 173.822 174.700 0.272 0.000 0.992 229 T CA -0.425 61.708 62.100 0.056 0.000 0.954 229 T CB 0.550 69.420 68.868 0.003 0.000 0.934 229 T HN 0.123 nan 8.240 nan 0.000 0.440 230 Y N 1.665 121.933 120.300 -0.053 0.000 2.350 230 Y HA 0.744 5.294 4.550 -0.001 0.000 0.338 230 Y C 0.615 176.528 175.900 0.020 0.000 0.961 230 Y CA -0.928 57.178 58.100 0.010 0.000 1.100 230 Y CB 1.981 40.479 38.460 0.064 0.000 1.179 230 Y HN 0.923 nan 8.280 nan 0.000 0.454 231 G N 2.706 111.607 108.800 0.169 0.000 2.570 231 G HA2 0.748 4.708 3.960 -0.001 0.000 0.310 231 G HA3 0.748 4.708 3.960 -0.001 0.000 0.310 231 G C -1.570 173.385 174.900 0.092 0.000 1.266 231 G CA -1.201 43.960 45.100 0.101 0.000 0.825 231 G HN 0.584 nan 8.290 nan 0.000 0.483 232 R N -0.998 119.510 120.500 0.014 0.000 2.692 232 R HA 0.593 4.933 4.340 -0.001 0.000 0.269 232 R C -1.978 174.281 176.300 -0.069 0.000 1.030 232 R CA -1.078 54.961 56.100 -0.101 0.000 0.882 232 R CB 1.240 31.394 30.300 -0.243 0.000 1.250 232 R HN 0.346 nan 8.270 nan 0.000 0.465 233 N N 1.789 120.429 118.700 -0.100 0.000 2.417 233 N HA 0.372 5.111 4.740 -0.001 0.000 0.274 233 N C -0.802 174.643 175.510 -0.108 0.000 0.987 233 N CA -0.589 52.423 53.050 -0.063 0.000 0.912 233 N CB 1.559 40.023 38.487 -0.038 0.000 1.177 233 N HN 0.464 nan 8.380 nan 0.000 0.490 234 M N 0.967 120.523 119.600 -0.073 0.000 2.300 234 M HA 0.412 4.892 4.480 -0.001 0.000 0.348 234 M C -0.366 175.808 176.300 -0.210 0.000 1.151 234 M CA -0.577 54.650 55.300 -0.123 0.000 1.046 234 M CB 1.145 33.755 32.600 0.017 0.000 1.647 234 M HN 0.281 nan 8.290 nan 0.000 0.451 235 D N 0.996 121.089 120.400 -0.513 0.000 2.326 235 D HA 0.703 5.343 4.640 -0.001 0.000 0.248 235 D C -0.968 175.082 176.300 -0.417 0.000 1.001 235 D CA -0.233 53.434 54.000 -0.555 0.000 0.961 235 D CB 2.144 42.437 40.800 -0.845 0.000 1.183 235 D HN 0.251 nan 8.370 nan 0.000 0.502 236 V N 1.027 120.833 119.914 -0.180 0.000 2.531 236 V HA 0.450 4.570 4.120 -0.001 0.000 0.301 236 V C -0.302 175.766 176.094 -0.044 0.000 1.034 236 V CA -0.576 61.676 62.300 -0.080 0.000 0.865 236 V CB 2.006 33.798 31.823 -0.051 0.000 0.995 236 V HN 0.526 nan 8.190 nan 0.000 0.424 237 T N 3.929 118.519 114.554 0.061 0.000 2.779 237 T HA 0.520 4.870 4.350 -0.001 0.000 0.280 237 T C -0.690 174.033 174.700 0.040 0.000 0.987 237 T CA -0.317 61.881 62.100 0.163 0.000 0.966 237 T CB 0.417 69.529 68.868 0.407 0.000 0.933 237 T HN 0.697 nan 8.240 nan 0.000 0.442 238 H N 1.122 120.311 119.070 0.200 0.000 2.488 238 H HA 0.623 5.178 4.556 -0.000 0.000 0.322 238 H C -0.080 175.334 175.328 0.143 0.000 1.078 238 H CA -0.495 55.640 56.048 0.144 0.000 1.260 238 H CB 1.102 30.827 29.762 -0.062 0.000 1.425 238 H HN 0.741 nan 8.280 nan 0.000 0.471 239 A N 3.271 126.247 122.820 0.260 0.000 2.271 239 A HA 0.484 4.804 4.320 -0.001 0.000 0.317 239 A C -0.320 177.272 177.584 0.013 0.000 1.245 239 A CA -0.661 51.382 52.037 0.010 0.000 0.857 239 A CB 0.432 19.229 19.000 -0.339 0.000 1.175 239 A HN 0.693 nan 8.150 nan 0.000 0.512 240 T N 2.623 117.135 114.554 -0.070 0.000 2.779 240 T HA 0.362 4.712 4.350 -0.001 0.000 0.280 240 T C 0.285 174.887 174.700 -0.163 0.000 0.987 240 T CA -0.496 61.559 62.100 -0.075 0.000 0.966 240 T CB 0.851 69.683 68.868 -0.061 0.000 0.933 240 T HN 0.707 nan 8.240 nan 0.000 0.442 241 R N 3.172 123.602 120.500 -0.116 0.000 2.442 241 R HA 0.240 4.580 4.340 -0.001 0.000 0.291 241 R C -0.546 175.585 176.300 -0.282 0.000 1.069 241 R CA 0.000 55.932 56.100 -0.279 0.000 1.022 241 R CB 0.409 30.581 30.300 -0.214 0.000 0.976 241 R HN 0.590 nan 8.270 nan 0.000 0.443 242 R N 2.641 122.800 120.500 -0.570 0.000 2.561 242 R HA 0.291 4.630 4.340 -0.001 0.000 0.297 242 R C -0.567 175.395 176.300 -0.563 0.000 0.969 242 R CA -0.426 55.333 56.100 -0.568 0.000 0.879 242 R CB 2.116 31.982 30.300 -0.724 0.000 1.178 242 R HN 0.751 nan 8.270 nan 0.000 0.445 243 T N 1.170 115.574 114.554 -0.251 0.000 2.744 243 T HA 0.538 4.888 4.350 -0.001 0.000 0.291 243 T C 0.541 175.239 174.700 -0.003 0.000 0.957 243 T CA -0.249 61.791 62.100 -0.100 0.000 1.002 243 T CB 0.844 69.696 68.868 -0.027 0.000 0.919 243 T HN 0.665 nan 8.240 nan 0.000 0.468 249 S N 0.431 116.234 115.700 0.172 0.000 2.589 249 S HA 0.764 5.233 4.470 -0.001 0.000 0.265 249 S C -0.171 174.456 174.600 0.046 0.000 1.342 249 S CA 0.429 58.642 58.200 0.021 0.000 1.005 249 S CB -0.052 63.063 63.200 -0.141 0.000 0.909 249 S HN 1.407 nan 8.310 nan 0.000 0.555 250 Y N -1.870 118.341 120.300 -0.148 0.000 2.750 250 Y HA 0.669 5.219 4.550 -0.001 0.000 0.335 250 Y C -1.963 173.799 175.900 -0.230 0.000 1.252 250 Y CA -1.490 56.514 58.100 -0.159 0.000 1.064 250 Y CB 0.566 38.975 38.460 -0.085 0.000 1.321 250 Y HN 0.388 nan 8.280 nan 0.000 0.451 251 L N 2.065 123.230 121.223 -0.097 0.000 2.307 251 L HA 0.587 4.927 4.340 -0.001 0.000 0.284 251 L C -0.614 176.244 176.870 -0.020 0.000 1.023 251 L CA -0.623 54.066 54.840 -0.252 0.000 0.810 251 L CB 1.907 43.695 42.059 -0.452 0.000 1.231 251 L HN 0.799 nan 8.230 nan 0.000 0.423 252 E N 1.639 121.801 120.200 -0.063 0.000 2.199 252 E HA 0.617 4.967 4.350 -0.001 0.000 0.269 252 E C -0.634 175.962 176.600 -0.006 0.000 0.899 252 E CA -0.631 55.789 56.400 0.033 0.000 0.772 252 E CB 1.989 31.741 29.700 0.086 0.000 1.155 252 E HN 0.644 nan 8.360 nan 0.000 0.408 253 G N 1.696 110.509 108.800 0.021 0.000 2.389 253 G HA2 0.525 4.484 3.960 -0.001 0.000 0.328 253 G HA3 0.525 4.484 3.960 -0.001 0.000 0.328 253 G C -0.818 174.124 174.900 0.070 0.000 1.133 253 G CA -0.393 44.742 45.100 0.057 0.000 0.891 253 G HN 0.568 nan 8.290 nan 0.000 0.485 254 S N 0.238 116.003 115.700 0.108 0.000 2.667 254 S HA 0.864 5.334 4.470 -0.001 0.000 0.292 254 S C -0.629 174.061 174.600 0.150 0.000 1.126 254 S CA -1.048 57.213 58.200 0.102 0.000 0.881 254 S CB 2.663 65.907 63.200 0.075 0.000 1.132 254 S HN 0.848 nan 8.310 nan 0.000 0.492 255 R N -0.136 120.442 120.500 0.130 0.000 2.698 255 R HA 0.648 4.988 4.340 -0.001 0.000 0.275 255 R C -1.913 174.449 176.300 0.102 0.000 1.001 255 R CA -0.592 55.588 56.100 0.132 0.000 0.896 255 R CB 1.364 31.744 30.300 0.133 0.000 1.218 255 R HN 0.820 nan 8.270 nan 0.000 0.462 256 I N 3.919 124.532 120.570 0.071 0.000 2.371 256 I HA 0.239 4.409 4.170 -0.001 0.000 0.282 256 I C -0.458 175.635 176.117 -0.041 0.000 1.031 256 I CA -0.855 60.457 61.300 0.021 0.000 1.180 256 I CB 1.024 39.031 38.000 0.011 0.000 1.336 256 I HN 0.632 nan 8.210 nan 0.000 0.467 257 H N 6.610 125.594 119.070 -0.144 0.000 2.652 257 H HA 0.180 4.736 4.556 -0.001 0.000 0.349 257 H C 0.352 175.524 175.328 -0.260 0.000 1.099 257 H CA 0.314 56.215 56.048 -0.247 0.000 1.417 257 H CB 0.488 30.113 29.762 -0.227 0.000 1.457 257 H HN 0.592 nan 8.280 nan 0.000 0.568 258 N N 2.087 120.253 118.700 -0.890 0.000 2.725 258 N HA -0.260 4.479 4.740 -0.001 0.000 0.251 258 N C 0.524 175.801 175.510 -0.388 0.000 1.031 258 N CA 0.203 52.883 53.050 -0.616 0.000 0.720 258 N CB -0.611 37.544 38.487 -0.555 0.000 0.930 258 N HN 0.743 nan 8.380 nan 0.000 0.543 259 A N -0.385 122.204 122.820 -0.385 0.000 1.898 259 A HA 0.047 4.367 4.320 -0.001 0.000 0.216 259 A C 0.437 177.501 177.584 -0.866 0.000 1.181 259 A CA 1.191 52.884 52.037 -0.574 0.000 0.620 259 A CB 0.091 18.779 19.000 -0.521 0.000 0.819 259 A HN 0.349 nan 8.150 nan 0.000 0.442 260 F N -0.205 119.668 119.950 -0.128 0.000 2.810 260 F HA 0.428 4.954 4.527 -0.001 0.000 0.373 260 F C -0.066 175.681 175.800 -0.088 0.000 1.174 260 F CA -1.132 56.820 58.000 -0.080 0.000 1.141 260 F CB 1.304 40.271 39.000 -0.055 0.000 1.420 260 F HN 0.084 nan 8.300 nan 0.000 0.518 261 V N -0.240 119.690 119.914 0.027 0.000 2.863 261 V HA 0.485 4.604 4.120 -0.001 0.000 0.307 261 V C 0.691 176.803 176.094 0.030 0.000 1.061 261 V CA -1.063 61.233 62.300 -0.007 0.000 1.024 261 V CB 1.402 33.189 31.823 -0.061 0.000 1.049 261 V HN 0.795 nan 8.190 nan 0.000 0.471 262 N N 1.264 119.966 118.700 0.002 0.000 2.714 262 N HA -0.179 4.560 4.740 -0.001 0.000 0.252 262 N C -0.021 175.483 175.510 -0.011 0.000 1.014 262 N CA 0.931 53.972 53.050 -0.015 0.000 0.735 262 N CB -0.863 37.606 38.487 -0.029 0.000 0.924 262 N HN 0.812 nan 8.380 nan 0.000 0.540 263 R N 1.135 121.666 120.500 0.052 0.000 2.612 263 R HA 0.166 4.506 4.340 -0.001 0.000 0.273 263 R C -0.075 176.154 176.300 -0.117 0.000 1.376 263 R CA -0.181 56.019 56.100 0.168 0.000 1.171 263 R CB 0.098 30.588 30.300 0.317 0.000 1.151 263 R HN 0.175 nan 8.270 nan 0.000 0.560 264 N N 1.660 120.026 118.700 -0.557 0.000 2.384 264 N HA 0.150 4.889 4.740 -0.001 0.000 0.301 264 N C -1.107 173.740 175.510 -1.105 0.000 1.133 264 N CA -0.512 52.194 53.050 -0.574 0.000 0.853 264 N CB 1.855 40.164 38.487 -0.296 0.000 1.241 264 N HN 0.423 nan 8.380 nan 0.000 0.502 265 Y N 0.523 120.375 120.300 -0.747 0.000 2.342 265 Y HA 0.325 4.875 4.550 -0.001 0.000 0.338 265 Y C -0.691 175.030 175.900 -0.298 0.000 0.965 265 Y CA -0.428 57.280 58.100 -0.654 0.000 1.159 265 Y CB 0.908 39.224 38.460 -0.239 0.000 1.157 265 Y HN 0.302 nan 8.280 nan 0.000 0.486 266 T N 6.172 120.467 114.554 -0.430 0.000 2.807 266 T HA 0.513 4.863 4.350 -0.001 0.000 0.279 266 T C -0.984 173.430 174.700 -0.477 0.000 0.993 266 T CA -0.601 61.270 62.100 -0.383 0.000 0.970 266 T CB 1.478 70.229 68.868 -0.195 0.000 0.950 266 T HN 0.393 nan 8.240 nan 0.000 0.441 267 V N 2.280 121.904 119.914 -0.484 0.000 2.540 267 V HA 0.791 4.911 4.120 -0.001 0.000 0.302 267 V C 0.193 176.011 176.094 -0.461 0.000 1.035 267 V CA -1.160 60.828 62.300 -0.520 0.000 0.873 267 V CB 1.451 32.837 31.823 -0.728 0.000 0.992 267 V HN 0.999 nan 8.190 nan 0.000 0.428 268 K N 3.554 123.721 120.400 -0.388 0.000 2.240 268 K HA 0.706 5.025 4.320 -0.001 0.000 0.271 268 K C -1.166 175.252 176.600 -0.303 0.000 1.018 268 K CA -0.393 55.758 56.287 -0.226 0.000 0.874 268 K CB 0.717 33.147 32.500 -0.117 0.000 1.098 268 K HN 0.650 nan 8.250 nan 0.000 0.458 269 Y N 0.484 120.834 120.300 0.083 0.000 2.352 269 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 269 Y C 0.542 176.467 175.900 0.041 0.000 0.992 269 Y CA -0.828 57.318 58.100 0.077 0.000 1.100 269 Y CB 2.139 40.711 38.460 0.187 0.000 1.192 269 Y HN 0.751 nan 8.280 nan 0.000 0.458 270 E N 3.307 123.564 120.200 0.094 0.000 2.151 270 E HA 0.568 4.917 4.350 -0.001 0.000 0.275 270 E C -1.392 175.167 176.600 -0.068 0.000 0.936 270 E CA -0.897 55.499 56.400 -0.005 0.000 0.777 270 E CB 1.303 30.978 29.700 -0.042 0.000 1.108 270 E HN 0.562 nan 8.360 nan 0.000 0.401 271 V N 2.244 122.090 119.914 -0.114 0.000 2.581 271 V HA 0.551 4.671 4.120 -0.001 0.000 0.303 271 V C -0.468 175.411 176.094 -0.357 0.000 1.041 271 V CA -1.013 61.157 62.300 -0.217 0.000 0.907 271 V CB 1.758 33.458 31.823 -0.205 0.000 0.994 271 V HN 0.635 nan 8.190 nan 0.000 0.442 272 N N 2.859 121.349 118.700 -0.350 0.000 2.511 272 N HA 0.308 5.047 4.740 -0.001 0.000 0.249 272 N C 0.151 175.365 175.510 -0.494 0.000 0.971 272 N CA -0.513 52.327 53.050 -0.351 0.000 0.938 272 N CB 1.238 39.574 38.487 -0.252 0.000 1.131 272 N HN 0.929 nan 8.380 nan 0.000 0.505 273 W N 3.139 124.301 121.300 -0.230 0.000 2.392 273 W HA -0.098 4.562 4.660 -0.001 0.000 0.279 273 W C 2.324 178.542 176.519 -0.503 0.000 1.225 273 W CA 1.282 58.460 57.345 -0.278 0.000 1.233 273 W CB -0.123 29.215 29.460 -0.203 0.000 1.122 273 W HN 0.587 nan 8.180 nan 0.000 0.561 274 K N 0.211 120.474 120.400 -0.228 0.000 2.021 274 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 274 K C 1.782 178.085 176.600 -0.494 0.000 1.047 274 K CA 1.933 58.056 56.287 -0.274 0.000 0.943 274 K CB -1.621 30.807 32.500 -0.121 0.000 0.725 274 K HN 0.297 nan 8.250 nan 0.000 0.439 275 T N -4.054 110.231 114.554 -0.449 0.000 3.037 275 T HA 0.045 4.394 4.350 -0.001 0.000 0.251 275 T C 0.391 174.844 174.700 -0.412 0.000 1.079 275 T CA 0.810 62.696 62.100 -0.358 0.000 1.067 275 T CB -0.197 68.556 68.868 -0.192 0.000 0.948 275 T HN 0.625 nan 8.240 nan 0.000 0.496 276 H N -0.118 118.674 119.070 -0.463 0.000 2.936 276 H HA -0.095 4.461 4.556 -0.000 0.000 0.276 276 H C 0.243 175.353 175.328 -0.363 0.000 1.216 276 H CA 0.836 56.434 56.048 -0.750 0.000 1.132 276 H CB -2.398 26.943 29.762 -0.702 0.000 1.303 276 H HN 0.896 nan 8.280 nan 0.000 0.370 277 E N 1.400 121.474 120.200 -0.210 0.000 2.227 277 E HA 0.589 4.938 4.350 -0.001 0.000 0.282 277 E C 0.383 176.898 176.600 -0.143 0.000 1.015 277 E CA -0.432 55.892 56.400 -0.127 0.000 0.823 277 E CB 1.407 31.040 29.700 -0.111 0.000 1.081 277 E HN 0.278 nan 8.360 nan 0.000 0.396 278 I N 2.066 122.554 120.570 -0.138 0.000 2.412 278 I HA 0.432 4.602 4.170 -0.001 0.000 0.296 278 I C 0.132 176.186 176.117 -0.106 0.000 0.987 278 I CA -0.936 60.233 61.300 -0.218 0.000 1.180 278 I CB 1.362 39.107 38.000 -0.425 0.000 1.340 278 I HN 0.555 nan 8.210 nan 0.000 0.455 279 K N 4.664 125.022 120.400 -0.069 0.000 2.443 279 K HA 0.494 4.813 4.320 -0.001 0.000 0.252 279 K C -1.139 175.473 176.600 0.019 0.000 0.933 279 K CA -0.716 55.561 56.287 -0.017 0.000 0.792 279 K CB 2.989 35.468 32.500 -0.034 0.000 1.185 279 K HN 0.242 nan 8.250 nan 0.000 0.425 280 V N 4.590 124.519 119.914 0.023 0.000 2.372 280 V HA 0.084 4.204 4.120 -0.001 0.000 0.261 280 V C 0.995 177.055 176.094 -0.056 0.000 1.055 280 V CA 0.075 62.350 62.300 -0.042 0.000 0.930 280 V CB 0.606 32.426 31.823 -0.005 0.000 1.031 280 V HN 0.712 nan 8.190 nan 0.000 0.479 281 K N 3.203 123.552 120.400 -0.086 0.000 2.400 281 K HA 0.346 4.666 4.320 -0.001 0.000 0.194 281 K C 0.864 177.408 176.600 -0.093 0.000 1.033 281 K CA 0.620 56.864 56.287 -0.073 0.000 1.021 281 K CB 0.543 33.005 32.500 -0.063 0.000 0.808 281 K HN 0.884 nan 8.250 nan 0.000 0.505 282 G N 0.559 109.286 108.800 -0.121 0.000 2.316 282 G HA2 0.294 4.254 3.960 -0.001 0.000 0.296 282 G HA3 0.294 4.254 3.960 -0.001 0.000 0.296 282 G C -2.005 172.823 174.900 -0.121 0.000 1.399 282 G CA -0.976 44.027 45.100 -0.162 0.000 0.833 282 G HN 0.354 nan 8.290 nan 0.000 0.565 283 H N -1.513 117.526 119.070 -0.050 0.000 2.987 283 H HA 0.692 5.248 4.556 -0.001 0.000 0.316 283 H C -0.497 174.888 175.328 0.095 0.000 1.380 283 H CA -0.688 55.338 56.048 -0.037 0.000 1.160 283 H CB 0.522 30.285 29.762 0.001 0.000 1.865 283 H HN 0.809 nan 8.280 nan 0.000 0.521 284 N N 0.000 118.935 118.700 0.391 0.000 1.763 284 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 284 N CA 0.000 53.309 53.050 0.432 0.000 0.885 284 N CB 0.000 38.662 38.487 0.291 0.000 1.341 284 N HN 0.000 nan 8.380 nan 0.000 0.667