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 3ird_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIFKGSGVAI ITPFTNTGVD FDKLSELIEW HIKSKTDAII VCGTTGEATT DATA SEQUENCE MTETERKETI KFVIDKVNKR IPVIAGTGSN NTAASIAMSK WAESIGVDGL DATA SEQUENCE LVITPYYNKT TQKGLVKHFK AVSDAVSTPI IIYNVPGRTG LNITPGTLKE DATA SEQUENCE LCEDKNIVAV KEASGNISQI AQIKALCGDK LDIYSGNDDQ IIPILALGGI DATA SEQUENCE GVISVLANVI PEDVHNMCEL YLNGKVNEAL KIQLDSLALT NALFIETNPI DATA SEQUENCE PVKTAMNLMN MKVGDLRLPL CEMNENNLEI LKKELKAYNL M 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.066 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 3 I N 1.556 122.195 120.570 0.116 0.000 2.208 3 I HA -0.074 4.096 4.170 0.000 0.000 0.245 3 I C 0.582 176.880 176.117 0.301 0.000 1.097 3 I CA 1.799 63.216 61.300 0.194 0.000 1.363 3 I CB -0.061 38.088 38.000 0.250 0.000 1.051 3 I HN 0.634 nan 8.210 nan 0.000 0.413 4 F N -1.413 118.622 119.950 0.141 0.000 2.741 4 F HA 0.594 5.121 4.527 0.001 0.000 0.311 4 F C -1.353 174.569 175.800 0.204 0.000 1.149 4 F CA -1.447 56.622 58.000 0.115 0.000 0.930 4 F CB 0.979 40.005 39.000 0.043 0.000 1.312 4 F HN -0.391 nan 8.300 nan 0.000 0.450 5 K N 1.614 122.116 120.400 0.169 0.000 2.267 5 K HA 0.746 5.067 4.320 0.000 0.000 0.246 5 K C 0.151 176.942 176.600 0.318 0.000 0.954 5 K CA -0.511 55.822 56.287 0.076 0.000 0.824 5 K CB 1.806 34.332 32.500 0.043 0.000 1.167 5 K HN 1.268 nan 8.250 nan 0.000 0.431 6 G N 1.109 110.055 108.800 0.245 0.000 2.545 6 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 6 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 6 G C -0.640 174.514 174.900 0.423 0.000 1.172 6 G CA -0.069 45.196 45.100 0.275 0.000 0.949 6 G HN 0.540 nan 8.290 nan 0.000 0.574 7 S N 1.074 116.977 115.700 0.338 0.000 2.410 7 S HA 0.608 5.078 4.470 0.000 0.000 0.304 7 S C 0.395 175.009 174.600 0.023 0.000 1.095 7 S CA 0.750 59.073 58.200 0.206 0.000 1.089 7 S CB 0.356 63.645 63.200 0.149 0.000 0.968 7 S HN 1.947 nan 8.310 nan 0.000 0.480 8 G N 3.625 112.377 108.800 -0.079 0.000 2.437 8 G HA2 0.493 4.454 3.960 0.000 0.000 0.315 8 G HA3 0.493 4.454 3.960 0.000 0.000 0.315 8 G C -0.596 174.131 174.900 -0.289 0.000 1.210 8 G CA -0.507 44.285 45.100 -0.513 0.000 0.943 8 G HN 0.766 nan 8.290 nan 0.000 0.471 9 V N 3.104 122.820 119.914 -0.329 0.000 2.530 9 V HA 0.582 4.703 4.120 0.000 0.000 0.282 9 V C 0.781 176.732 176.094 -0.240 0.000 1.048 9 V CA -0.375 61.756 62.300 -0.282 0.000 0.997 9 V CB 0.966 32.481 31.823 -0.513 0.000 0.987 9 V HN 0.956 nan 8.190 nan 0.000 0.477 10 A N 8.004 130.734 122.820 -0.149 0.000 2.671 10 A HA 0.397 4.717 4.320 0.000 0.000 0.306 10 A C 0.111 177.639 177.584 -0.093 0.000 1.473 10 A CA -0.240 51.727 52.037 -0.116 0.000 1.155 10 A CB -0.460 18.493 19.000 -0.078 0.000 1.123 10 A HN 0.950 nan 8.150 nan 0.000 0.545 11 I N 3.963 124.466 120.570 -0.113 0.000 2.556 11 I HA 0.163 4.333 4.170 0.000 0.000 0.284 11 I C 0.710 176.791 176.117 -0.061 0.000 1.114 11 I CA -0.670 60.584 61.300 -0.077 0.000 1.418 11 I CB 0.528 38.481 38.000 -0.078 0.000 1.394 11 I HN 0.703 nan 8.210 nan 0.000 0.552 12 I N 4.326 124.863 120.570 -0.054 0.000 3.161 12 I HA 0.068 4.238 4.170 0.000 0.000 0.284 12 I C -0.033 175.968 176.117 -0.194 0.000 1.252 12 I CA 0.116 61.345 61.300 -0.118 0.000 1.374 12 I CB 0.118 38.047 38.000 -0.119 0.000 1.359 12 I HN 0.434 nan 8.210 nan 0.000 0.606 13 T N 5.203 119.540 114.554 -0.362 0.000 2.758 13 T HA 0.411 4.761 4.350 0.000 0.000 0.285 13 T C -2.469 171.727 174.700 -0.840 0.000 0.981 13 T CA -1.079 60.698 62.100 -0.538 0.000 0.965 13 T CB 1.049 69.560 68.868 -0.595 0.000 0.927 13 T HN 0.546 nan 8.240 nan 0.000 0.448 14 P HA 0.310 nan 4.420 nan 0.000 0.282 14 P C -0.941 176.103 177.300 -0.426 0.000 1.274 14 P CA -0.357 62.478 63.100 -0.441 0.000 0.770 14 P CB 0.137 31.690 31.700 -0.245 0.000 0.867 15 F N 1.548 121.421 119.950 -0.128 0.000 2.404 15 F HA 0.298 4.825 4.527 0.000 0.000 0.339 15 F C 1.841 177.577 175.800 -0.107 0.000 1.105 15 F CA -0.544 57.378 58.000 -0.130 0.000 1.087 15 F CB 1.413 40.355 39.000 -0.096 0.000 1.143 15 F HN 0.231 nan 8.300 nan 0.000 0.491 16 T N -1.701 112.909 114.554 0.093 0.000 2.810 16 T HA 0.071 4.421 4.350 0.000 0.000 0.277 16 T C 1.078 175.799 174.700 0.034 0.000 0.973 16 T CA -0.708 61.414 62.100 0.036 0.000 0.949 16 T CB 0.702 69.576 68.868 0.009 0.000 1.075 16 T HN 0.623 nan 8.240 nan 0.000 0.537 17 N N -0.175 118.530 118.700 0.008 0.000 2.520 17 N HA -0.087 4.654 4.740 0.000 0.000 0.185 17 N C 1.319 176.809 175.510 -0.033 0.000 1.068 17 N CA 1.502 54.545 53.050 -0.012 0.000 0.911 17 N CB -0.853 37.627 38.487 -0.012 0.000 0.961 17 N HN 0.864 nan 8.380 nan 0.000 0.446 18 T N -6.310 108.228 114.554 -0.027 0.000 2.954 18 T HA 0.531 4.881 4.350 0.000 0.000 0.252 18 T C 0.883 175.554 174.700 -0.048 0.000 0.983 18 T CA 0.251 62.328 62.100 -0.038 0.000 0.941 18 T CB 0.586 69.442 68.868 -0.019 0.000 1.141 18 T HN 0.318 nan 8.240 nan 0.000 0.500 19 G N 0.868 109.649 108.800 -0.031 0.000 2.899 19 G HA2 0.513 4.473 3.960 0.000 0.000 0.137 19 G HA3 0.513 4.473 3.960 0.000 0.000 0.137 19 G C -1.736 173.180 174.900 0.027 0.000 1.198 19 G CA -0.090 44.997 45.100 -0.021 0.000 1.126 19 G HN 0.263 nan 8.290 nan 0.000 0.589 20 V N 1.556 121.437 119.914 -0.055 0.000 2.483 20 V HA 0.463 4.583 4.120 0.000 0.000 0.295 20 V C -0.892 174.936 176.094 -0.443 0.000 1.035 20 V CA -0.493 61.640 62.300 -0.279 0.000 0.896 20 V CB 1.729 33.122 31.823 -0.716 0.000 0.986 20 V HN 0.613 nan 8.190 nan 0.000 0.447 21 D N 3.214 123.392 120.400 -0.369 0.000 2.483 21 D HA 0.212 4.852 4.640 0.000 0.000 0.220 21 D C 0.718 176.803 176.300 -0.359 0.000 1.173 21 D CA -0.022 53.821 54.000 -0.262 0.000 0.964 21 D CB 0.274 40.985 40.800 -0.148 0.000 1.046 21 D HN 0.411 nan 8.370 nan 0.000 0.517 22 F N 1.004 120.816 119.950 -0.230 0.000 2.146 22 F HA -0.136 4.391 4.527 0.000 0.000 0.298 22 F C 2.051 177.724 175.800 -0.212 0.000 1.096 22 F CA 0.723 58.433 58.000 -0.483 0.000 1.275 22 F CB 0.164 38.726 39.000 -0.730 0.000 1.008 22 F HN 0.237 nan 8.300 nan 0.000 0.480 23 D N 0.103 120.561 120.400 0.097 0.000 2.117 23 D HA -0.172 4.468 4.640 0.000 0.000 0.197 23 D C 2.120 178.475 176.300 0.090 0.000 0.987 23 D CA 1.114 55.194 54.000 0.133 0.000 0.829 23 D CB -0.311 40.544 40.800 0.090 0.000 0.961 23 D HN 0.007 nan 8.370 nan 0.000 0.460 24 K N 0.688 121.096 120.400 0.014 0.000 2.057 24 K HA -0.107 4.214 4.320 0.000 0.000 0.207 24 K C 1.930 178.544 176.600 0.024 0.000 1.049 24 K CA 0.633 56.914 56.287 -0.011 0.000 0.931 24 K CB -0.715 31.747 32.500 -0.064 0.000 0.714 24 K HN 0.084 nan 8.250 nan 0.000 0.440 25 L N 0.530 121.765 121.223 0.019 0.000 2.012 25 L HA -0.125 4.215 4.340 0.000 0.000 0.210 25 L C 2.284 179.314 176.870 0.266 0.000 1.073 25 L CA 2.289 57.191 54.840 0.103 0.000 0.748 25 L CB -1.347 40.734 42.059 0.037 0.000 0.891 25 L HN 0.357 nan 8.230 nan 0.000 0.431 26 S N -0.801 115.138 115.700 0.399 0.000 2.365 26 S HA -0.278 4.192 4.470 0.000 0.000 0.225 26 S C 1.940 176.654 174.600 0.189 0.000 1.039 26 S CA 1.826 60.234 58.200 0.347 0.000 1.033 26 S CB -0.366 63.067 63.200 0.388 0.000 0.887 26 S HN 0.637 nan 8.310 nan 0.000 0.447 27 E N 0.381 120.666 120.200 0.141 0.000 2.058 27 E HA -0.132 4.218 4.350 0.000 0.000 0.194 27 E C 2.168 178.841 176.600 0.122 0.000 0.997 27 E CA 1.548 58.002 56.400 0.090 0.000 0.801 27 E CB -0.278 29.436 29.700 0.023 0.000 0.746 27 E HN 0.502 nan 8.360 nan 0.000 0.450 28 L N 0.508 121.813 121.223 0.137 0.000 2.046 28 L HA -0.211 4.129 4.340 0.000 0.000 0.208 28 L C 2.426 179.496 176.870 0.333 0.000 1.077 28 L CA 0.935 55.913 54.840 0.230 0.000 0.747 28 L CB -0.355 41.834 42.059 0.217 0.000 0.896 28 L HN 0.199 nan 8.230 nan 0.000 0.432 29 I N -0.566 120.159 120.570 0.258 0.000 2.179 29 I HA -0.261 3.909 4.170 0.000 0.000 0.242 29 I C 2.598 178.816 176.117 0.168 0.000 1.088 29 I CA 1.120 62.546 61.300 0.211 0.000 1.357 29 I CB -0.277 37.809 38.000 0.144 0.000 1.051 29 I HN 0.257 nan 8.210 nan 0.000 0.409 30 E N -0.188 120.101 120.200 0.147 0.000 2.106 30 E HA -0.252 4.099 4.350 0.000 0.000 0.192 30 E C 1.720 178.405 176.600 0.142 0.000 0.984 30 E CA 1.095 57.562 56.400 0.111 0.000 0.806 30 E CB -0.422 29.335 29.700 0.095 0.000 0.750 30 E HN 0.582 nan 8.360 nan 0.000 0.458 31 W N 2.014 123.287 121.300 -0.045 0.000 2.355 31 W HA -0.180 4.480 4.660 0.000 0.000 0.309 31 W C 2.183 178.614 176.519 -0.147 0.000 1.206 31 W CA 1.633 58.909 57.345 -0.114 0.000 1.284 31 W CB -0.557 28.792 29.460 -0.185 0.000 1.145 31 W HN 0.183 nan 8.180 nan 0.000 0.502 32 H N -0.117 118.925 119.070 -0.047 0.000 2.352 32 H HA -0.176 4.380 4.556 0.001 0.000 0.299 32 H C 2.276 177.478 175.328 -0.211 0.000 1.097 32 H CA 2.364 58.269 56.048 -0.239 0.000 1.311 32 H CB -0.751 28.941 29.762 -0.117 0.000 1.377 32 H HN 0.245 nan 8.280 nan 0.000 0.504 33 I N 0.612 121.177 120.570 -0.008 0.000 2.202 33 I HA -0.235 3.935 4.170 0.000 0.000 0.242 33 I C 2.716 178.778 176.117 -0.091 0.000 1.091 33 I CA 1.112 62.383 61.300 -0.047 0.000 1.368 33 I CB -0.171 37.818 38.000 -0.018 0.000 1.058 33 I HN 0.108 nan 8.210 nan 0.000 0.410 34 K N 0.898 121.248 120.400 -0.083 0.000 2.063 34 K HA -0.158 4.162 4.320 0.000 0.000 0.208 34 K C 1.963 178.466 176.600 -0.162 0.000 1.048 34 K CA 1.799 58.034 56.287 -0.087 0.000 0.928 34 K CB -0.012 32.472 32.500 -0.027 0.000 0.713 34 K HN 0.152 nan 8.250 nan 0.000 0.442 35 S N 0.582 116.106 115.700 -0.293 0.000 2.607 35 S HA 0.050 4.520 4.470 0.000 0.000 0.224 35 S C -0.044 174.379 174.600 -0.296 0.000 0.969 35 S CA 0.653 58.635 58.200 -0.364 0.000 0.927 35 S CB -0.057 62.709 63.200 -0.723 0.000 0.772 35 S HN 0.340 nan 8.310 nan 0.000 0.533 36 K N 0.138 120.371 120.400 -0.278 0.000 3.423 36 K HA -0.116 4.204 4.320 0.000 0.000 0.306 36 K C -0.524 175.821 176.600 -0.424 0.000 1.331 36 K CA 0.532 56.581 56.287 -0.397 0.000 0.905 36 K CB -2.402 29.753 32.500 -0.575 0.000 1.332 36 K HN 0.294 nan 8.250 nan 0.000 0.473 37 T N 1.760 116.182 114.554 -0.221 0.000 2.905 37 T HA -0.060 4.290 4.350 0.000 0.000 0.299 37 T C 1.076 175.701 174.700 -0.126 0.000 1.024 37 T CA 0.282 62.309 62.100 -0.122 0.000 1.151 37 T CB 0.452 69.281 68.868 -0.065 0.000 0.987 37 T HN 0.095 nan 8.240 nan 0.000 0.535 38 D N 1.217 121.581 120.400 -0.061 0.000 2.249 38 D HA 0.247 4.887 4.640 0.000 0.000 0.205 38 D C 0.721 176.913 176.300 -0.181 0.000 0.962 38 D CA 0.529 54.518 54.000 -0.018 0.000 0.860 38 D CB 0.370 41.292 40.800 0.203 0.000 0.955 38 D HN 0.651 nan 8.370 nan 0.000 0.505 39 A N 0.160 122.747 122.820 -0.388 0.000 2.599 39 A HA 0.553 4.873 4.320 0.000 0.000 0.294 39 A C -1.540 175.758 177.584 -0.476 0.000 1.055 39 A CA -0.643 51.077 52.037 -0.528 0.000 0.683 39 A CB 0.977 19.311 19.000 -1.111 0.000 1.278 39 A HN -0.001 nan 8.150 nan 0.000 0.412 40 I N 1.619 121.978 120.570 -0.351 0.000 2.339 40 I HA 0.356 4.527 4.170 0.000 0.000 0.290 40 I C -1.041 174.925 176.117 -0.250 0.000 0.994 40 I CA -0.605 60.523 61.300 -0.288 0.000 1.191 40 I CB 1.499 39.391 38.000 -0.180 0.000 1.343 40 I HN 0.424 nan 8.210 nan 0.000 0.458 41 I N 7.657 128.081 120.570 -0.244 0.000 2.304 41 I HA 0.248 4.418 4.170 0.000 0.000 0.291 41 I C -0.023 176.034 176.117 -0.100 0.000 1.018 41 I CA -0.327 60.873 61.300 -0.168 0.000 1.260 41 I CB 1.394 39.285 38.000 -0.181 0.000 1.390 41 I HN 0.203 nan 8.210 nan 0.000 0.475 42 V N 6.406 126.295 119.914 -0.042 0.000 2.547 42 V HA 0.343 4.464 4.120 0.000 0.000 0.299 42 V C 0.393 176.510 176.094 0.038 0.000 1.040 42 V CA -0.332 61.972 62.300 0.006 0.000 0.913 42 V CB 1.262 33.115 31.823 0.050 0.000 0.992 42 V HN 0.960 nan 8.190 nan 0.000 0.449 43 C N 4.865 124.188 119.300 0.038 0.000 4.268 43 C HA -0.137 4.323 4.460 0.000 0.000 0.299 43 C C 1.294 176.321 174.990 0.061 0.000 1.429 43 C CA 0.542 59.596 59.018 0.060 0.000 2.018 43 C CB -2.639 25.161 27.740 0.099 0.000 1.277 43 C HN 1.358 nan 8.230 nan 0.000 0.767 44 G N 0.312 109.128 108.800 0.027 0.000 2.516 44 G HA2 0.412 4.372 3.960 0.000 0.000 0.276 44 G HA3 0.412 4.372 3.960 0.000 0.000 0.276 44 G C 0.941 175.875 174.900 0.056 0.000 1.390 44 G CA 0.625 45.745 45.100 0.032 0.000 1.050 44 G HN 0.482 nan 8.290 nan 0.000 0.519 45 T N -0.050 114.556 114.554 0.086 0.000 2.788 45 T HA -0.136 4.214 4.350 0.000 0.000 0.268 45 T C 2.533 177.264 174.700 0.051 0.000 1.044 45 T CA 1.936 64.089 62.100 0.088 0.000 1.139 45 T CB -0.445 68.512 68.868 0.149 0.000 0.867 45 T HN 0.425 nan 8.240 nan 0.000 0.454 46 T N 1.197 115.770 114.554 0.032 0.000 2.881 46 T HA 0.009 4.359 4.350 0.000 0.000 0.270 46 T C 2.042 176.727 174.700 -0.024 0.000 1.068 46 T CA 1.141 63.241 62.100 0.000 0.000 1.131 46 T CB -0.479 68.384 68.868 -0.008 0.000 0.871 46 T HN 0.541 nan 8.240 nan 0.000 0.479 47 G N 0.476 109.266 108.800 -0.017 0.000 3.181 47 G HA2 0.159 4.120 3.960 0.000 0.000 0.219 47 G HA3 0.159 4.120 3.960 0.000 0.000 0.219 47 G C 0.146 175.053 174.900 0.011 0.000 1.182 47 G CA -0.269 44.805 45.100 -0.043 0.000 0.791 47 G HN 0.556 nan 8.290 nan 0.000 0.537 48 E N -1.278 118.957 120.200 0.058 0.000 2.440 48 E HA -0.311 4.039 4.350 0.000 0.000 0.246 48 E C 1.754 178.450 176.600 0.159 0.000 1.165 48 E CA 0.027 56.509 56.400 0.137 0.000 0.726 48 E CB -1.293 28.573 29.700 0.276 0.000 1.271 48 E HN 0.517 nan 8.360 nan 0.000 0.397 49 A N -0.298 122.586 122.820 0.108 0.000 1.978 49 A HA -0.242 4.078 4.320 0.000 0.000 0.220 49 A C 2.227 179.859 177.584 0.080 0.000 1.170 49 A CA 2.052 54.151 52.037 0.103 0.000 0.636 49 A CB -0.379 18.677 19.000 0.094 0.000 0.810 49 A HN 0.391 nan 8.150 nan 0.000 0.448 50 T N 0.083 114.672 114.554 0.059 0.000 2.803 50 T HA -0.121 4.229 4.350 0.000 0.000 0.269 50 T C 1.778 176.487 174.700 0.016 0.000 1.052 50 T CA 1.977 64.097 62.100 0.033 0.000 1.136 50 T CB -0.470 68.401 68.868 0.004 0.000 0.864 50 T HN 0.812 nan 8.240 nan 0.000 0.467 51 T N -1.067 113.495 114.554 0.013 0.000 3.145 51 T HA 0.468 4.818 4.350 0.000 0.000 0.255 51 T C 0.341 174.980 174.700 -0.101 0.000 1.039 51 T CA -0.301 61.769 62.100 -0.049 0.000 0.928 51 T CB -0.347 68.476 68.868 -0.075 0.000 1.029 51 T HN 0.171 nan 8.240 nan 0.000 0.554 52 M N 3.093 122.679 119.600 -0.023 0.000 2.318 52 M HA 0.382 4.862 4.480 0.000 0.000 0.347 52 M C 0.725 177.011 176.300 -0.024 0.000 1.175 52 M CA -0.786 54.499 55.300 -0.025 0.000 1.075 52 M CB 1.707 34.355 32.600 0.081 0.000 1.614 52 M HN 0.264 nan 8.290 nan 0.000 0.456 53 T N -2.043 112.487 114.554 -0.040 0.000 2.748 53 T HA 0.071 4.421 4.350 0.000 0.000 0.304 53 T C 0.950 175.631 174.700 -0.032 0.000 1.041 53 T CA -0.420 61.659 62.100 -0.034 0.000 1.033 53 T CB 0.837 69.681 68.868 -0.039 0.000 0.995 53 T HN 0.855 nan 8.240 nan 0.000 0.536 54 E N 0.434 120.605 120.200 -0.048 0.000 2.097 54 E HA -0.192 4.158 4.350 0.000 0.000 0.196 54 E C 1.993 178.519 176.600 -0.123 0.000 1.000 54 E CA 1.844 58.192 56.400 -0.087 0.000 0.804 54 E CB -0.532 29.109 29.700 -0.098 0.000 0.740 54 E HN 0.814 nan 8.360 nan 0.000 0.454 55 T N 0.768 115.269 114.554 -0.088 0.000 2.746 55 T HA -0.157 4.194 4.350 0.000 0.000 0.267 55 T C 1.519 176.212 174.700 -0.013 0.000 1.039 55 T CA 1.547 63.604 62.100 -0.071 0.000 1.142 55 T CB -0.236 68.611 68.868 -0.035 0.000 0.866 55 T HN 0.308 nan 8.240 nan 0.000 0.444 56 E N 0.905 121.117 120.200 0.020 0.000 2.051 56 E HA -0.118 4.232 4.350 0.000 0.000 0.192 56 E C 2.607 179.259 176.600 0.087 0.000 0.991 56 E CA 0.846 57.295 56.400 0.081 0.000 0.799 56 E CB -0.133 29.602 29.700 0.059 0.000 0.748 56 E HN 0.406 nan 8.360 nan 0.000 0.449 57 R N 1.066 121.586 120.500 0.034 0.000 2.083 57 R HA -0.132 4.209 4.340 0.000 0.000 0.237 57 R C 2.342 178.659 176.300 0.028 0.000 1.137 57 R CA 1.333 57.458 56.100 0.042 0.000 0.951 57 R CB -0.212 30.095 30.300 0.012 0.000 0.851 57 R HN 0.089 nan 8.270 nan 0.000 0.434 58 K N 0.757 121.063 120.400 -0.158 0.000 2.026 58 K HA -0.162 4.158 4.320 0.000 0.000 0.208 58 K C 2.068 178.763 176.600 0.158 0.000 1.048 58 K CA 1.448 57.533 56.287 -0.337 0.000 0.929 58 K CB -0.084 31.906 32.500 -0.851 0.000 0.713 58 K HN 0.228 nan 8.250 nan 0.000 0.439 59 E N -0.015 120.274 120.200 0.150 0.000 2.160 59 E HA -0.153 4.197 4.350 0.000 0.000 0.195 59 E C 1.858 178.712 176.600 0.423 0.000 0.991 59 E CA 1.506 58.061 56.400 0.259 0.000 0.810 59 E CB 0.054 29.895 29.700 0.235 0.000 0.742 59 E HN 0.274 nan 8.360 nan 0.000 0.466 60 T N 0.587 115.374 114.554 0.387 0.000 2.809 60 T HA -0.032 4.318 4.350 0.000 0.000 0.260 60 T C 1.929 176.854 174.700 0.374 0.000 1.039 60 T CA 0.652 62.981 62.100 0.382 0.000 1.141 60 T CB -0.081 68.892 68.868 0.176 0.000 0.869 60 T HN 0.086 nan 8.240 nan 0.000 0.437 61 I N 0.980 121.756 120.570 0.343 0.000 2.179 61 I HA -0.176 3.994 4.170 0.000 0.000 0.242 61 I C 2.597 178.901 176.117 0.312 0.000 1.088 61 I CA 1.339 62.838 61.300 0.330 0.000 1.357 61 I CB -0.276 37.981 38.000 0.429 0.000 1.051 61 I HN 0.165 nan 8.210 nan 0.000 0.409 62 K N 0.758 121.400 120.400 0.402 0.000 2.057 62 K HA -0.236 4.085 4.320 0.000 0.000 0.207 62 K C 2.208 178.953 176.600 0.242 0.000 1.049 62 K CA 1.559 58.008 56.287 0.270 0.000 0.931 62 K CB -0.252 32.449 32.500 0.334 0.000 0.714 62 K HN 0.119 nan 8.250 nan 0.000 0.440 63 F N 0.763 120.813 119.950 0.166 0.000 2.126 63 F HA -0.219 4.308 4.527 0.000 0.000 0.299 63 F C 1.739 177.611 175.800 0.121 0.000 1.096 63 F CA 1.351 59.436 58.000 0.143 0.000 1.255 63 F CB -0.118 39.046 39.000 0.274 0.000 0.997 63 F HN -0.176 nan 8.300 nan 0.000 0.479 64 V N 0.492 120.580 119.914 0.289 0.000 2.358 64 V HA -0.292 3.828 4.120 0.000 0.000 0.246 64 V C 2.376 178.478 176.094 0.013 0.000 1.047 64 V CA 1.951 64.335 62.300 0.139 0.000 1.035 64 V CB -0.611 31.302 31.823 0.149 0.000 0.658 64 V HN 0.329 nan 8.190 nan 0.000 0.452 65 I N 0.449 121.035 120.570 0.027 0.000 2.127 65 I HA -0.263 3.908 4.170 0.000 0.000 0.241 65 I C 2.311 178.389 176.117 -0.064 0.000 1.075 65 I CA 1.856 63.142 61.300 -0.023 0.000 1.334 65 I CB -0.533 37.451 38.000 -0.027 0.000 1.040 65 I HN 0.323 nan 8.210 nan 0.000 0.405 66 D N 0.636 120.985 120.400 -0.084 0.000 2.144 66 D HA -0.132 4.508 4.640 0.000 0.000 0.200 66 D C 2.185 178.372 176.300 -0.188 0.000 0.978 66 D CA 0.928 54.852 54.000 -0.126 0.000 0.833 66 D CB -0.220 40.507 40.800 -0.123 0.000 0.961 66 D HN 0.153 nan 8.370 nan 0.000 0.470 67 K N 0.700 120.920 120.400 -0.299 0.000 2.001 67 K HA -0.032 4.289 4.320 0.000 0.000 0.208 67 K C 2.280 178.794 176.600 -0.143 0.000 1.048 67 K CA 0.294 56.406 56.287 -0.292 0.000 0.932 67 K CB -0.820 31.430 32.500 -0.416 0.000 0.715 67 K HN 0.067 nan 8.250 nan 0.000 0.437 68 V N 1.747 121.600 119.914 -0.102 0.000 2.392 68 V HA -0.228 3.892 4.120 0.000 0.000 0.249 68 V C 0.701 176.759 176.094 -0.059 0.000 1.059 68 V CA 1.255 63.518 62.300 -0.062 0.000 1.051 68 V CB -0.929 30.863 31.823 -0.051 0.000 0.658 68 V HN 0.558 nan 8.190 nan 0.000 0.455 69 N N 0.217 118.876 118.700 -0.068 0.000 2.686 69 N HA -0.287 4.454 4.740 0.000 0.000 0.261 69 N C 0.567 176.052 175.510 -0.042 0.000 1.001 69 N CA 1.248 54.264 53.050 -0.057 0.000 0.764 69 N CB -1.153 37.299 38.487 -0.059 0.000 0.898 69 N HN 0.712 nan 8.380 nan 0.000 0.544 70 K N -2.464 117.912 120.400 -0.039 0.000 3.553 70 K HA -0.314 4.006 4.320 0.000 0.000 0.303 70 K C 1.266 177.850 176.600 -0.025 0.000 1.327 70 K CA 1.470 57.739 56.287 -0.030 0.000 0.983 70 K CB -0.810 31.675 32.500 -0.025 0.000 1.275 70 K HN 0.506 nan 8.250 nan 0.000 0.453 71 R N 0.692 121.174 120.500 -0.030 0.000 2.081 71 R HA -0.012 4.328 4.340 0.000 0.000 0.235 71 R C 1.476 177.759 176.300 -0.027 0.000 1.131 71 R CA 1.835 57.919 56.100 -0.027 0.000 0.960 71 R CB -0.247 30.036 30.300 -0.029 0.000 0.856 71 R HN 0.483 nan 8.270 nan 0.000 0.436 72 I N -3.311 117.237 120.570 -0.037 0.000 3.095 72 I HA 0.496 4.666 4.170 0.000 0.000 0.310 72 I C -2.841 173.245 176.117 -0.051 0.000 1.196 72 I CA -3.355 57.919 61.300 -0.042 0.000 0.985 72 I CB 2.249 40.209 38.000 -0.067 0.000 1.250 72 I HN -0.315 nan 8.210 nan 0.000 0.446 73 P HA 0.249 nan 4.420 nan 0.000 0.271 73 P C -0.956 176.281 177.300 -0.104 0.000 1.216 73 P CA -0.147 62.924 63.100 -0.048 0.000 0.776 73 P CB 0.954 32.657 31.700 0.006 0.000 0.881 74 V N 4.732 124.602 119.914 -0.074 0.000 2.487 74 V HA 0.433 4.553 4.120 0.000 0.000 0.298 74 V C 0.167 176.227 176.094 -0.057 0.000 1.028 74 V CA -0.430 61.821 62.300 -0.081 0.000 0.860 74 V CB 1.548 33.340 31.823 -0.050 0.000 0.991 74 V HN 0.373 nan 8.190 nan 0.000 0.427 75 I N 3.636 124.163 120.570 -0.073 0.000 2.433 75 I HA 0.772 4.942 4.170 0.000 0.000 0.292 75 I C 0.244 176.354 176.117 -0.010 0.000 1.001 75 I CA -0.468 60.811 61.300 -0.035 0.000 1.119 75 I CB 1.990 39.955 38.000 -0.059 0.000 1.289 75 I HN 0.699 nan 8.210 nan 0.000 0.438 76 A N 4.181 127.022 122.820 0.036 0.000 2.324 76 A HA 0.775 5.095 4.320 0.000 0.000 0.330 76 A C 0.182 177.822 177.584 0.094 0.000 1.165 76 A CA -0.614 51.469 52.037 0.077 0.000 0.813 76 A CB 1.027 20.104 19.000 0.129 0.000 1.197 76 A HN 0.819 nan 8.150 nan 0.000 0.484 77 G N 0.514 109.374 108.800 0.100 0.000 2.354 77 G HA2 0.422 4.382 3.960 0.000 0.000 0.266 77 G HA3 0.422 4.382 3.960 0.000 0.000 0.266 77 G C 0.624 175.622 174.900 0.164 0.000 1.242 77 G CA 0.577 45.756 45.100 0.132 0.000 0.923 77 G HN 1.268 nan 8.290 nan 0.000 0.476 78 T N -0.351 114.310 114.554 0.180 0.000 3.087 78 T HA 0.355 4.705 4.350 0.000 0.000 0.283 78 T C 0.997 175.805 174.700 0.180 0.000 0.956 78 T CA 0.316 62.526 62.100 0.183 0.000 0.894 78 T CB 0.522 69.501 68.868 0.184 0.000 1.160 78 T HN 0.687 nan 8.240 nan 0.000 0.532 79 G N 1.337 110.264 108.800 0.211 0.000 2.476 79 G HA2 0.560 4.520 3.960 0.000 0.000 0.286 79 G HA3 0.560 4.520 3.960 0.000 0.000 0.286 79 G C -0.311 174.733 174.900 0.240 0.000 1.177 79 G CA 0.054 45.287 45.100 0.222 0.000 0.870 79 G HN 0.743 nan 8.290 nan 0.000 0.528 80 S N -0.924 114.897 115.700 0.202 0.000 2.819 80 S HA 0.366 4.836 4.470 0.000 0.000 0.299 80 S C 0.593 175.141 174.600 -0.087 0.000 1.192 80 S CA -0.248 58.067 58.200 0.191 0.000 0.847 80 S CB 1.514 64.808 63.200 0.156 0.000 1.224 80 S HN 0.651 nan 8.310 nan 0.000 0.537 81 N N 0.897 119.342 118.700 -0.425 0.000 2.336 81 N HA 0.072 4.812 4.740 0.000 0.000 0.189 81 N C -0.186 175.120 175.510 -0.340 0.000 1.113 81 N CA -0.020 52.621 53.050 -0.680 0.000 0.858 81 N CB -0.635 37.123 38.487 -1.214 0.000 0.970 81 N HN 0.551 nan 8.380 nan 0.000 0.471 82 N N 0.536 119.140 118.700 -0.159 0.000 2.444 82 N HA 0.180 4.920 4.740 0.000 0.000 0.262 82 N C 0.118 175.635 175.510 0.013 0.000 0.974 82 N CA -0.110 52.899 53.050 -0.068 0.000 0.933 82 N CB 1.332 39.799 38.487 -0.033 0.000 1.137 82 N HN -0.106 nan 8.380 nan 0.000 0.498 83 T N 2.360 116.942 114.554 0.046 0.000 2.708 83 T HA -0.108 4.242 4.350 0.000 0.000 0.266 83 T C 1.799 176.507 174.700 0.014 0.000 1.037 83 T CA 1.802 63.957 62.100 0.091 0.000 1.146 83 T CB -0.220 68.710 68.868 0.104 0.000 0.865 83 T HN 0.677 nan 8.240 nan 0.000 0.435 84 A N 1.580 124.404 122.820 0.008 0.000 1.917 84 A HA 0.011 4.331 4.320 0.000 0.000 0.219 84 A C 2.634 180.228 177.584 0.017 0.000 1.182 84 A CA 2.089 54.130 52.037 0.006 0.000 0.633 84 A CB -1.141 17.862 19.000 0.005 0.000 0.819 84 A HN 0.536 nan 8.150 nan 0.000 0.448 85 A N -0.946 121.888 122.820 0.023 0.000 1.930 85 A HA 0.008 4.328 4.320 0.000 0.000 0.217 85 A C 2.422 180.038 177.584 0.053 0.000 1.175 85 A CA 1.864 53.922 52.037 0.035 0.000 0.627 85 A CB -0.741 18.280 19.000 0.035 0.000 0.815 85 A HN 0.456 nan 8.150 nan 0.000 0.443 86 S N 0.068 115.801 115.700 0.054 0.000 2.368 86 S HA -0.131 4.339 4.470 0.000 0.000 0.225 86 S C 1.797 176.420 174.600 0.039 0.000 1.030 86 S CA 1.456 59.692 58.200 0.060 0.000 0.999 86 S CB -0.529 62.699 63.200 0.046 0.000 0.844 86 S HN 0.548 nan 8.310 nan 0.000 0.459 87 I N 1.908 122.482 120.570 0.006 0.000 2.091 87 I HA -0.305 3.865 4.170 0.000 0.000 0.239 87 I C 2.755 178.906 176.117 0.058 0.000 1.061 87 I CA 1.446 62.755 61.300 0.016 0.000 1.317 87 I CB -0.588 37.411 38.000 -0.002 0.000 1.031 87 I HN 0.285 nan 8.210 nan 0.000 0.401 88 A N -0.096 122.762 122.820 0.063 0.000 1.902 88 A HA -0.263 4.057 4.320 0.000 0.000 0.217 88 A C 2.266 179.941 177.584 0.152 0.000 1.181 88 A CA 2.079 54.170 52.037 0.090 0.000 0.623 88 A CB -0.599 18.439 19.000 0.062 0.000 0.818 88 A HN 0.416 nan 8.150 nan 0.000 0.443 89 M N -0.069 119.618 119.600 0.145 0.000 2.132 89 M HA -0.052 4.428 4.480 0.000 0.000 0.263 89 M C 2.223 178.693 176.300 0.285 0.000 1.065 89 M CA 2.010 57.441 55.300 0.218 0.000 1.122 89 M CB -0.460 32.235 32.600 0.158 0.000 1.365 89 M HN 0.320 nan 8.290 nan 0.000 0.411 90 S N 0.480 116.289 115.700 0.181 0.000 2.353 90 S HA -0.188 4.283 4.470 0.000 0.000 0.222 90 S C 1.821 176.490 174.600 0.116 0.000 1.035 90 S CA 1.694 59.978 58.200 0.140 0.000 1.025 90 S CB -0.418 62.840 63.200 0.096 0.000 0.902 90 S HN 0.499 nan 8.310 nan 0.000 0.440 91 K N -0.092 120.376 120.400 0.113 0.000 2.063 91 K HA -0.198 4.122 4.320 0.000 0.000 0.208 91 K C 1.911 178.563 176.600 0.087 0.000 1.048 91 K CA 1.682 58.020 56.287 0.084 0.000 0.928 91 K CB -0.277 32.276 32.500 0.088 0.000 0.713 91 K HN 0.534 nan 8.250 nan 0.000 0.442 92 W N 1.496 122.814 121.300 0.030 0.000 2.355 92 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 92 W C 2.222 178.762 176.519 0.035 0.000 1.206 92 W CA 2.020 59.384 57.345 0.032 0.000 1.284 92 W CB -0.335 29.146 29.460 0.035 0.000 1.145 92 W HN 0.060 nan 8.180 nan 0.000 0.502 93 A N 0.143 122.875 122.820 -0.147 0.000 1.972 93 A HA -0.240 4.081 4.320 0.000 0.000 0.219 93 A C 1.955 179.334 177.584 -0.343 0.000 1.169 93 A CA 1.922 53.695 52.037 -0.440 0.000 0.635 93 A CB -1.109 17.898 19.000 0.012 0.000 0.810 93 A HN 0.570 nan 8.150 nan 0.000 0.446 94 E N 0.595 120.690 120.200 -0.174 0.000 2.049 94 E HA -0.234 4.116 4.350 0.000 0.000 0.198 94 E C 2.156 178.642 176.600 -0.190 0.000 1.007 94 E CA 2.006 58.327 56.400 -0.131 0.000 0.809 94 E CB -0.213 29.453 29.700 -0.056 0.000 0.749 94 E HN 0.711 nan 8.360 nan 0.000 0.450 95 S N 0.551 116.111 115.700 -0.234 0.000 2.440 95 S HA -0.176 4.294 4.470 0.000 0.000 0.238 95 S C 1.819 176.253 174.600 -0.277 0.000 1.010 95 S CA 1.300 59.369 58.200 -0.220 0.000 0.972 95 S CB -0.749 62.340 63.200 -0.185 0.000 0.774 95 S HN 0.521 nan 8.310 nan 0.000 0.501 96 I N -3.178 117.136 120.570 -0.426 0.000 3.941 96 I HA 0.662 4.832 4.170 0.000 0.000 0.335 96 I C 1.151 177.126 176.117 -0.236 0.000 1.402 96 I CA -0.005 61.082 61.300 -0.355 0.000 1.112 96 I CB 0.040 37.732 38.000 -0.513 0.000 1.043 96 I HN 0.250 nan 8.210 nan 0.000 0.395 97 G N 1.324 110.006 108.800 -0.197 0.000 2.132 97 G HA2 -0.223 3.738 3.960 0.000 0.000 0.228 97 G HA3 -0.223 3.738 3.960 0.000 0.000 0.228 97 G C 0.112 174.949 174.900 -0.104 0.000 1.000 97 G CA 0.075 45.101 45.100 -0.124 0.000 0.693 97 G HN 0.382 nan 8.290 nan 0.000 0.515 98 V N 0.251 120.091 119.914 -0.123 0.000 2.999 98 V HA 0.254 4.374 4.120 0.000 0.000 0.307 98 V C 1.265 177.335 176.094 -0.040 0.000 1.084 98 V CA 1.098 63.355 62.300 -0.071 0.000 1.155 98 V CB 0.821 32.610 31.823 -0.057 0.000 0.975 98 V HN 0.367 nan 8.190 nan 0.000 0.490 99 D N 3.476 123.865 120.400 -0.019 0.000 2.366 99 D HA 0.213 4.853 4.640 0.000 0.000 0.205 99 D C 0.442 176.758 176.300 0.027 0.000 1.022 99 D CA 1.054 55.056 54.000 0.003 0.000 0.868 99 D CB 0.930 41.735 40.800 0.010 0.000 0.953 99 D HN 0.699 nan 8.370 nan 0.000 0.514 100 G N 0.251 109.069 108.800 0.029 0.000 2.692 100 G HA2 0.580 4.540 3.960 0.000 0.000 0.291 100 G HA3 0.580 4.540 3.960 0.000 0.000 0.291 100 G C -1.629 173.304 174.900 0.055 0.000 1.423 100 G CA -0.654 44.478 45.100 0.054 0.000 0.843 100 G HN -0.016 nan 8.290 nan 0.000 0.486 101 L N 0.637 121.906 121.223 0.077 0.000 2.333 101 L HA 0.524 4.864 4.340 0.000 0.000 0.280 101 L C -0.777 176.165 176.870 0.120 0.000 1.004 101 L CA -0.900 53.998 54.840 0.097 0.000 0.820 101 L CB 2.054 44.176 42.059 0.106 0.000 1.247 101 L HN 0.378 nan 8.230 nan 0.000 0.416 102 L N 5.221 126.517 121.223 0.121 0.000 2.262 102 L HA 0.502 4.843 4.340 0.000 0.000 0.288 102 L C -0.714 176.293 176.870 0.228 0.000 1.035 102 L CA -0.089 54.835 54.840 0.141 0.000 0.820 102 L CB 1.296 43.390 42.059 0.059 0.000 1.204 102 L HN 0.307 nan 8.230 nan 0.000 0.424 103 V N 7.162 127.262 119.914 0.310 0.000 2.325 103 V HA 0.353 4.473 4.120 0.000 0.000 0.280 103 V C 0.371 176.780 176.094 0.524 0.000 1.016 103 V CA -0.626 61.909 62.300 0.391 0.000 0.818 103 V CB 1.186 33.255 31.823 0.411 0.000 1.019 103 V HN 0.723 nan 8.190 nan 0.000 0.434 104 I N 4.439 125.284 120.570 0.458 0.000 2.779 104 I HA 0.235 4.406 4.170 0.000 0.000 0.285 104 I C 1.360 177.711 176.117 0.389 0.000 1.134 104 I CA 0.252 61.786 61.300 0.391 0.000 1.398 104 I CB 1.499 39.673 38.000 0.291 0.000 1.404 104 I HN 0.878 nan 8.210 nan 0.000 0.587 105 T N 4.688 119.457 114.554 0.358 0.000 2.855 105 T HA 0.214 4.564 4.350 0.000 0.000 0.322 105 T C -2.351 172.349 174.700 -0.000 0.000 1.088 105 T CA -1.082 61.161 62.100 0.238 0.000 1.104 105 T CB 0.203 69.191 68.868 0.199 0.000 0.996 105 T HN 0.349 nan 8.240 nan 0.000 0.549 106 P HA 0.250 nan 4.420 nan 0.000 0.269 106 P C -1.066 176.127 177.300 -0.179 0.000 1.217 106 P CA -0.089 62.755 63.100 -0.427 0.000 0.783 106 P CB -0.011 31.381 31.700 -0.513 0.000 0.898 107 Y N -0.969 119.295 120.300 -0.061 0.000 2.571 107 Y HA 0.498 5.048 4.550 0.000 0.000 0.341 107 Y C 0.728 176.678 175.900 0.084 0.000 1.076 107 Y CA -1.255 56.849 58.100 0.008 0.000 1.029 107 Y CB 0.263 38.739 38.460 0.026 0.000 1.308 107 Y HN 0.562 nan 8.280 nan 0.000 0.461 108 Y N 1.947 122.322 120.300 0.124 0.000 2.739 108 Y HA -0.492 4.059 4.550 0.001 0.000 0.479 108 Y C 1.601 177.494 175.900 -0.013 0.000 1.139 108 Y CA 2.887 61.031 58.100 0.073 0.000 2.846 108 Y CB -1.746 36.799 38.460 0.142 0.000 1.043 108 Y HN 0.831 nan 8.280 nan 0.000 0.581 109 N N 2.940 121.261 118.700 -0.632 0.000 2.120 109 N HA -0.102 4.638 4.740 0.000 0.000 0.188 109 N C 0.778 176.106 175.510 -0.303 0.000 1.024 109 N CA 1.967 54.670 53.050 -0.577 0.000 0.852 109 N CB -0.393 37.800 38.487 -0.489 0.000 1.003 109 N HN 0.860 nan 8.380 nan 0.000 0.424 110 K N -1.814 118.447 120.400 -0.231 0.000 1.312 110 K HA -0.231 4.089 4.320 0.000 0.000 0.723 110 K C -0.133 176.372 176.600 -0.158 0.000 1.921 110 K CA 1.400 57.596 56.287 -0.151 0.000 1.159 110 K CB -1.543 30.908 32.500 -0.081 0.000 2.100 110 K HN 0.529 nan 8.250 nan 0.000 0.497 111 T N -1.462 113.029 114.554 -0.104 0.000 2.632 111 T HA 0.299 4.649 4.350 0.000 0.000 0.290 111 T C -1.321 173.354 174.700 -0.041 0.000 1.899 111 T CA 0.016 62.066 62.100 -0.082 0.000 0.946 111 T CB 0.940 69.748 68.868 -0.100 0.000 2.024 111 T HN 0.860 nan 8.240 nan 0.000 0.471 112 T N 0.641 115.181 114.554 -0.023 0.000 2.849 112 T HA 0.433 4.783 4.350 0.000 0.000 0.276 112 T C 1.174 175.884 174.700 0.016 0.000 0.971 112 T CA -0.535 61.562 62.100 -0.004 0.000 0.949 112 T CB 0.695 69.561 68.868 -0.002 0.000 1.093 112 T HN 0.516 nan 8.240 nan 0.000 0.545 113 Q N 0.192 120.006 119.800 0.023 0.000 2.124 113 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 113 Q C 2.175 178.205 176.000 0.050 0.000 0.977 113 Q CA 1.581 57.408 55.803 0.040 0.000 0.850 113 Q CB -0.482 28.273 28.738 0.030 0.000 0.901 113 Q HN 0.820 nan 8.270 nan 0.000 0.429 114 K N 0.056 120.476 120.400 0.034 0.000 2.032 114 K HA -0.133 4.187 4.320 0.000 0.000 0.209 114 K C 2.049 178.676 176.600 0.045 0.000 1.048 114 K CA 1.486 57.793 56.287 0.035 0.000 0.927 114 K CB -0.381 32.132 32.500 0.020 0.000 0.712 114 K HN 0.267 nan 8.250 nan 0.000 0.441 115 G N 1.221 110.041 108.800 0.033 0.000 2.422 115 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 115 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 115 G C 1.507 176.454 174.900 0.078 0.000 1.140 115 G CA 0.545 45.666 45.100 0.033 0.000 0.775 115 G HN 0.205 nan 8.290 nan 0.000 0.545 116 L N 0.187 121.474 121.223 0.106 0.000 2.012 116 L HA -0.133 4.208 4.340 0.000 0.000 0.210 116 L C 3.020 180.093 176.870 0.338 0.000 1.073 116 L CA 0.721 55.701 54.840 0.234 0.000 0.748 116 L CB -0.547 41.656 42.059 0.239 0.000 0.891 116 L HN 0.099 nan 8.230 nan 0.000 0.431 117 V N 0.015 120.056 119.914 0.212 0.000 2.255 117 V HA -0.339 3.782 4.120 0.000 0.000 0.247 117 V C 2.466 178.655 176.094 0.159 0.000 1.051 117 V CA 2.024 64.432 62.300 0.179 0.000 1.018 117 V CB -0.572 31.311 31.823 0.101 0.000 0.641 117 V HN 0.447 nan 8.190 nan 0.000 0.445 118 K N -0.829 119.638 120.400 0.112 0.000 2.057 118 K HA -0.224 4.097 4.320 0.000 0.000 0.207 118 K C 2.172 178.811 176.600 0.065 0.000 1.049 118 K CA 1.787 58.118 56.287 0.074 0.000 0.931 118 K CB -0.419 32.109 32.500 0.048 0.000 0.714 118 K HN 0.607 nan 8.250 nan 0.000 0.440 119 H N 0.368 119.419 119.070 -0.031 0.000 2.265 119 H HA -0.158 4.398 4.556 -0.000 0.000 0.295 119 H C 1.669 176.896 175.328 -0.169 0.000 1.084 119 H CA 2.113 58.068 56.048 -0.156 0.000 1.261 119 H CB -0.314 29.268 29.762 -0.299 0.000 1.360 119 H HN 0.140 nan 8.280 nan 0.000 0.487 120 F N 0.268 120.194 119.950 -0.039 0.000 2.325 120 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 120 F C 2.346 178.102 175.800 -0.073 0.000 1.090 120 F CA 0.647 58.594 58.000 -0.088 0.000 1.392 120 F CB 0.037 39.063 39.000 0.043 0.000 1.053 120 F HN 0.082 nan 8.300 nan 0.000 0.521 121 K N 0.210 120.685 120.400 0.124 0.000 2.155 121 K HA 0.000 4.321 4.320 0.000 0.000 0.203 121 K C 2.206 178.812 176.600 0.009 0.000 1.052 121 K CA 1.085 57.412 56.287 0.067 0.000 0.948 121 K CB -0.703 31.832 32.500 0.059 0.000 0.728 121 K HN 0.239 nan 8.250 nan 0.000 0.448 122 A N 0.875 123.669 122.820 -0.043 0.000 1.929 122 A HA -0.064 4.256 4.320 0.000 0.000 0.216 122 A C 2.454 179.992 177.584 -0.077 0.000 1.176 122 A CA 1.065 53.066 52.037 -0.059 0.000 0.628 122 A CB -0.466 18.492 19.000 -0.070 0.000 0.816 122 A HN 0.027 nan 8.150 nan 0.000 0.444 123 V N -0.560 119.265 119.914 -0.148 0.000 2.261 123 V HA -0.224 3.896 4.120 0.000 0.000 0.246 123 V C 2.788 178.875 176.094 -0.012 0.000 1.047 123 V CA 2.358 64.593 62.300 -0.108 0.000 1.015 123 V CB -0.952 30.754 31.823 -0.195 0.000 0.642 123 V HN 0.619 nan 8.190 nan 0.000 0.446 124 S N -0.294 115.421 115.700 0.025 0.000 2.353 124 S HA -0.271 4.199 4.470 0.000 0.000 0.222 124 S C 1.801 176.418 174.600 0.029 0.000 1.035 124 S CA 1.938 60.167 58.200 0.047 0.000 1.025 124 S CB -0.624 62.617 63.200 0.068 0.000 0.902 124 S HN 0.654 nan 8.310 nan 0.000 0.440 125 D N 1.186 121.598 120.400 0.020 0.000 2.220 125 D HA -0.120 4.521 4.640 0.000 0.000 0.198 125 D C 1.870 178.177 176.300 0.013 0.000 1.001 125 D CA 1.310 55.318 54.000 0.015 0.000 0.875 125 D CB -0.457 40.349 40.800 0.010 0.000 0.921 125 D HN 0.507 nan 8.370 nan 0.000 0.454 126 A N -0.052 122.774 122.820 0.010 0.000 2.119 126 A HA 0.181 4.502 4.320 0.000 0.000 0.216 126 A C 1.180 178.775 177.584 0.019 0.000 1.152 126 A CA 0.752 52.797 52.037 0.013 0.000 0.708 126 A CB 0.039 19.045 19.000 0.011 0.000 0.805 126 A HN 0.164 nan 8.150 nan 0.000 0.460 127 V N -3.896 116.030 119.914 0.021 0.000 3.164 127 V HA 0.807 4.927 4.120 0.000 0.000 0.313 127 V C 0.036 176.142 176.094 0.018 0.000 1.188 127 V CA 0.003 62.316 62.300 0.021 0.000 1.058 127 V CB 1.767 33.608 31.823 0.029 0.000 1.110 127 V HN 0.529 nan 8.190 nan 0.000 0.453 128 S N -1.464 114.245 115.700 0.014 0.000 2.901 128 S HA 0.438 4.908 4.470 0.000 0.000 0.248 128 S C -0.032 174.576 174.600 0.014 0.000 1.021 128 S CA -0.222 57.986 58.200 0.013 0.000 1.090 128 S CB -0.147 63.057 63.200 0.007 0.000 1.039 128 S HN 0.968 nan 8.310 nan 0.000 0.514 129 T N 4.095 118.662 114.554 0.021 0.000 2.841 129 T HA 0.585 4.936 4.350 0.000 0.000 0.283 129 T C -3.007 171.716 174.700 0.039 0.000 1.000 129 T CA -1.548 60.566 62.100 0.023 0.000 0.977 129 T CB 1.712 70.591 68.868 0.017 0.000 0.979 129 T HN 0.029 nan 8.240 nan 0.000 0.446 130 P HA 0.221 nan 4.420 nan 0.000 0.266 130 P C -0.755 176.589 177.300 0.073 0.000 1.195 130 P CA 0.039 63.173 63.100 0.057 0.000 0.768 130 P CB 0.363 32.101 31.700 0.063 0.000 0.838 131 I N 3.690 124.307 120.570 0.079 0.000 2.441 131 I HA 0.368 4.538 4.170 0.000 0.000 0.295 131 I C 0.158 176.338 176.117 0.104 0.000 0.994 131 I CA -0.717 60.644 61.300 0.102 0.000 1.144 131 I CB 1.393 39.462 38.000 0.116 0.000 1.314 131 I HN 0.101 nan 8.210 nan 0.000 0.445 132 I N 6.879 127.527 120.570 0.129 0.000 2.328 132 I HA 0.359 4.529 4.170 0.000 0.000 0.287 132 I C -0.022 176.187 176.117 0.154 0.000 1.012 132 I CA -0.494 60.890 61.300 0.140 0.000 1.195 132 I CB 1.174 39.266 38.000 0.153 0.000 1.350 132 I HN 0.376 nan 8.210 nan 0.000 0.464 133 I N 6.290 126.907 120.570 0.079 0.000 2.588 133 I HA -0.013 4.157 4.170 0.000 0.000 0.283 133 I C -0.599 175.641 176.117 0.205 0.000 1.119 133 I CA 0.053 61.379 61.300 0.043 0.000 1.419 133 I CB 0.444 38.271 38.000 -0.289 0.000 1.394 133 I HN 0.456 nan 8.210 nan 0.000 0.562 134 Y N 7.348 127.733 120.300 0.142 0.000 2.328 134 Y HA 0.415 4.965 4.550 0.001 0.000 0.333 134 Y C -0.762 175.224 175.900 0.143 0.000 0.958 134 Y CA -1.744 56.438 58.100 0.137 0.000 1.167 134 Y CB 0.954 39.505 38.460 0.152 0.000 1.151 134 Y HN 0.516 nan 8.280 nan 0.000 0.470 135 N N 4.517 123.312 118.700 0.158 0.000 2.446 135 N HA 0.479 5.219 4.740 0.000 0.000 0.265 135 N C -1.849 173.608 175.510 -0.088 0.000 0.975 135 N CA -0.286 52.758 53.050 -0.009 0.000 0.928 135 N CB 1.502 40.017 38.487 0.045 0.000 1.160 135 N HN 0.448 nan 8.380 nan 0.000 0.495 136 V N 7.125 126.909 119.914 -0.217 0.000 2.666 136 V HA 0.383 4.504 4.120 0.000 0.000 0.269 136 V C -1.907 174.132 176.094 -0.091 0.000 0.926 136 V CA -1.416 60.781 62.300 -0.171 0.000 1.035 136 V CB 1.363 32.983 31.823 -0.338 0.000 1.099 136 V HN 0.632 nan 8.190 nan 0.000 0.519 137 P HA -0.068 nan 4.420 nan 0.000 0.219 137 P C 1.612 178.911 177.300 -0.002 0.000 1.146 137 P CA 1.701 64.795 63.100 -0.011 0.000 0.808 137 P CB 0.141 31.841 31.700 -0.000 0.000 0.779 138 G N -0.341 108.457 108.800 -0.003 0.000 2.471 138 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 138 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 138 G C 1.739 176.645 174.900 0.009 0.000 1.125 138 G CA 0.311 45.416 45.100 0.008 0.000 0.775 138 G HN 0.283 nan 8.290 nan 0.000 0.548 139 R N -0.646 119.849 120.500 -0.007 0.000 2.167 139 R HA 0.063 4.404 4.340 0.000 0.000 0.201 139 R C 2.745 179.042 176.300 -0.004 0.000 1.024 139 R CA 1.272 57.361 56.100 -0.019 0.000 1.053 139 R CB -0.133 30.135 30.300 -0.052 0.000 0.987 139 R HN 0.410 nan 8.270 nan 0.000 0.493 140 T N -2.966 111.596 114.554 0.013 0.000 3.057 140 T HA 0.147 4.497 4.350 0.000 0.000 0.254 140 T C 1.515 176.279 174.700 0.107 0.000 1.094 140 T CA 0.701 62.863 62.100 0.104 0.000 1.088 140 T CB 0.644 69.573 68.868 0.102 0.000 0.934 140 T HN 0.365 nan 8.240 nan 0.000 0.497 141 G N 0.876 109.713 108.800 0.061 0.000 2.189 141 G HA2 -0.185 3.775 3.960 0.000 0.000 0.267 141 G HA3 -0.185 3.775 3.960 0.000 0.000 0.267 141 G C -0.232 174.689 174.900 0.035 0.000 0.975 141 G CA 0.447 45.578 45.100 0.052 0.000 0.644 141 G HN 0.848 nan 8.290 nan 0.000 0.537 142 L N 0.132 121.374 121.223 0.032 0.000 2.436 142 L HA 0.817 5.157 4.340 0.000 0.000 0.268 142 L C -0.869 176.014 176.870 0.022 0.000 0.974 142 L CA -1.654 53.201 54.840 0.024 0.000 0.826 142 L CB 2.039 44.111 42.059 0.022 0.000 1.291 142 L HN 0.142 nan 8.230 nan 0.000 0.406 143 N N 4.280 122.992 118.700 0.020 0.000 2.446 143 N HA 0.410 5.151 4.740 0.000 0.000 0.265 143 N C -1.080 174.446 175.510 0.027 0.000 0.975 143 N CA -0.351 52.711 53.050 0.019 0.000 0.928 143 N CB 1.189 39.682 38.487 0.012 0.000 1.160 143 N HN 0.726 nan 8.380 nan 0.000 0.495 144 I N 3.372 123.962 120.570 0.034 0.000 2.416 144 I HA 0.226 4.397 4.170 0.000 0.000 0.288 144 I C 0.535 176.660 176.117 0.014 0.000 1.051 144 I CA -0.233 61.089 61.300 0.036 0.000 1.375 144 I CB 0.482 38.511 38.000 0.048 0.000 1.407 144 I HN 0.635 nan 8.210 nan 0.000 0.516 145 T N 4.297 118.858 114.554 0.012 0.000 2.816 145 T HA 0.380 4.730 4.350 0.000 0.000 0.282 145 T C -1.855 172.842 174.700 -0.005 0.000 0.993 145 T CA -1.436 60.666 62.100 0.004 0.000 0.994 145 T CB 1.123 69.994 68.868 0.005 0.000 1.025 145 T HN 0.384 nan 8.240 nan 0.000 0.529 146 P HA 0.020 nan 4.420 nan 0.000 0.216 146 P C 1.820 179.111 177.300 -0.013 0.000 1.150 146 P CA 1.276 64.368 63.100 -0.014 0.000 0.837 146 P CB -0.453 31.239 31.700 -0.014 0.000 0.786 147 G N -1.084 107.711 108.800 -0.007 0.000 2.422 147 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 147 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 147 G C 1.460 176.359 174.900 -0.003 0.000 1.146 147 G CA 1.387 46.484 45.100 -0.004 0.000 0.769 147 G HN 0.190 nan 8.290 nan 0.000 0.547 148 T N 1.128 115.682 114.554 0.001 0.000 2.857 148 T HA 0.040 4.390 4.350 0.000 0.000 0.266 148 T C 2.420 177.112 174.700 -0.014 0.000 1.048 148 T CA 0.608 62.712 62.100 0.007 0.000 1.139 148 T CB -0.122 68.760 68.868 0.024 0.000 0.874 148 T HN 0.138 nan 8.240 nan 0.000 0.455 149 L N 0.683 121.887 121.223 -0.031 0.000 2.056 149 L HA -0.089 4.251 4.340 0.000 0.000 0.207 149 L C 2.645 179.489 176.870 -0.042 0.000 1.078 149 L CA 1.080 55.886 54.840 -0.056 0.000 0.749 149 L CB -0.414 41.609 42.059 -0.059 0.000 0.901 149 L HN 0.134 nan 8.230 nan 0.000 0.433 150 K N 0.875 121.258 120.400 -0.028 0.000 2.059 150 K HA -0.290 4.030 4.320 0.000 0.000 0.212 150 K C 1.956 178.547 176.600 -0.015 0.000 1.050 150 K CA 2.051 58.325 56.287 -0.021 0.000 0.927 150 K CB -0.311 32.179 32.500 -0.015 0.000 0.714 150 K HN 0.324 nan 8.250 nan 0.000 0.447 151 E N -0.357 119.838 120.200 -0.009 0.000 2.110 151 E HA -0.155 4.195 4.350 0.000 0.000 0.193 151 E C 1.953 178.553 176.600 -0.001 0.000 0.988 151 E CA 1.204 57.604 56.400 -0.000 0.000 0.804 151 E CB -0.079 29.627 29.700 0.010 0.000 0.745 151 E HN 0.371 nan 8.360 nan 0.000 0.458 152 L N 0.620 121.836 121.223 -0.012 0.000 2.240 152 L HA -0.101 4.239 4.340 0.000 0.000 0.211 152 L C 2.845 179.701 176.870 -0.024 0.000 1.106 152 L CA 0.720 55.550 54.840 -0.017 0.000 0.793 152 L CB -0.368 41.658 42.059 -0.056 0.000 0.927 152 L HN 0.484 nan 8.230 nan 0.000 0.446 153 C N -1.730 117.551 119.300 -0.032 0.000 2.449 153 C HA -0.054 4.407 4.460 0.000 0.000 0.283 153 C C 2.419 177.399 174.990 -0.016 0.000 1.453 153 C CA 0.208 59.208 59.018 -0.030 0.000 1.779 153 C CB -1.077 26.641 27.740 -0.036 0.000 1.779 153 C HN 0.407 nan 8.230 nan 0.000 0.546 154 E N 0.411 120.606 120.200 -0.009 0.000 2.208 154 E HA -0.062 4.288 4.350 0.000 0.000 0.193 154 E C 0.832 177.433 176.600 0.003 0.000 0.988 154 E CA 0.783 57.182 56.400 -0.003 0.000 0.828 154 E CB -0.604 29.096 29.700 -0.000 0.000 0.763 154 E HN 0.882 nan 8.360 nan 0.000 0.478 155 D N 0.408 120.812 120.400 0.007 0.000 2.506 155 D HA -0.089 4.551 4.640 0.000 0.000 0.234 155 D C 1.142 177.450 176.300 0.013 0.000 1.143 155 D CA 0.405 54.414 54.000 0.015 0.000 0.871 155 D CB 0.719 41.535 40.800 0.026 0.000 1.190 155 D HN 0.079 nan 8.370 nan 0.000 0.459 156 K N 2.831 123.240 120.400 0.016 0.000 2.057 156 K HA -0.151 4.169 4.320 0.000 0.000 0.207 156 K C 1.469 178.080 176.600 0.018 0.000 1.049 156 K CA 1.187 57.483 56.287 0.014 0.000 0.931 156 K CB 0.182 32.690 32.500 0.014 0.000 0.714 156 K HN 0.402 nan 8.250 nan 0.000 0.440 157 N N 0.357 119.073 118.700 0.026 0.000 2.395 157 N HA 0.006 4.746 4.740 0.000 0.000 0.175 157 N C 0.204 175.737 175.510 0.038 0.000 1.029 157 N CA 0.513 53.584 53.050 0.034 0.000 0.897 157 N CB 0.206 38.719 38.487 0.043 0.000 0.991 157 N HN 0.159 nan 8.380 nan 0.000 0.441 158 I N 2.492 123.080 120.570 0.030 0.000 2.471 158 I HA -0.031 4.139 4.170 0.000 0.000 0.294 158 I C 1.191 177.310 176.117 0.004 0.000 1.123 158 I CA -0.111 61.199 61.300 0.017 0.000 1.336 158 I CB 0.541 38.537 38.000 -0.007 0.000 1.430 158 I HN -0.099 nan 8.210 nan 0.000 0.533 159 V N 2.846 122.770 119.914 0.016 0.000 3.477 159 V HA 0.682 4.802 4.120 0.000 0.000 0.297 159 V C 0.488 176.579 176.094 -0.006 0.000 1.433 159 V CA 0.178 62.481 62.300 0.005 0.000 1.052 159 V CB 0.053 31.888 31.823 0.019 0.000 0.895 159 V HN 0.658 nan 8.190 nan 0.000 0.438 160 A N -0.533 122.296 122.820 0.014 0.000 2.601 160 A HA 0.827 5.148 4.320 0.000 0.000 0.291 160 A C -1.556 176.059 177.584 0.050 0.000 1.075 160 A CA -0.004 52.049 52.037 0.027 0.000 0.671 160 A CB 2.053 21.144 19.000 0.151 0.000 1.277 160 A HN 1.087 nan 8.150 nan 0.000 0.417 161 V N 0.798 120.748 119.914 0.060 0.000 2.709 161 V HA 0.692 4.812 4.120 0.000 0.000 0.308 161 V C -0.593 175.609 176.094 0.180 0.000 1.062 161 V CA -0.659 61.694 62.300 0.088 0.000 0.901 161 V CB 1.757 33.592 31.823 0.020 0.000 1.003 161 V HN 0.970 nan 8.190 nan 0.000 0.425 162 K N 4.935 125.467 120.400 0.219 0.000 2.264 162 K HA 0.399 4.720 4.320 0.000 0.000 0.277 162 K C -0.614 176.137 176.600 0.252 0.000 1.067 162 K CA -0.408 56.013 56.287 0.225 0.000 0.900 162 K CB 0.862 33.428 32.500 0.109 0.000 1.124 162 K HN 0.658 nan 8.250 nan 0.000 0.469 163 E N 3.704 124.004 120.200 0.167 0.000 2.063 163 E HA 0.250 4.600 4.350 0.000 0.000 0.265 163 E C -0.901 175.768 176.600 0.115 0.000 0.919 163 E CA -0.191 56.281 56.400 0.121 0.000 0.756 163 E CB 1.549 31.282 29.700 0.054 0.000 1.120 163 E HN 0.709 nan 8.360 nan 0.000 0.414 164 A N 2.940 125.848 122.820 0.148 0.000 2.701 164 A HA 0.081 4.401 4.320 0.000 0.000 0.297 164 A C 1.464 179.075 177.584 0.046 0.000 1.197 164 A CA 0.135 52.236 52.037 0.108 0.000 0.963 164 A CB -0.094 19.031 19.000 0.210 0.000 1.175 164 A HN 0.455 nan 8.150 nan 0.000 0.531 165 S N -0.983 114.734 115.700 0.028 0.000 2.423 165 S HA 0.175 4.645 4.470 0.000 0.000 0.231 165 S C 1.677 176.272 174.600 -0.008 0.000 1.014 165 S CA 1.159 59.363 58.200 0.006 0.000 0.965 165 S CB -0.530 62.672 63.200 0.005 0.000 0.785 165 S HN 1.937 nan 8.310 nan 0.000 0.495 166 G N 1.560 110.351 108.800 -0.016 0.000 2.155 166 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 166 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 166 G C -0.082 174.802 174.900 -0.026 0.000 0.983 166 G CA 0.258 45.338 45.100 -0.033 0.000 0.676 166 G HN 0.710 nan 8.290 nan 0.000 0.528 167 N N 0.150 118.839 118.700 -0.018 0.000 2.621 167 N HA 0.421 5.161 4.740 0.000 0.000 0.237 167 N C 1.117 176.616 175.510 -0.018 0.000 0.997 167 N CA -0.801 52.240 53.050 -0.016 0.000 0.918 167 N CB 0.792 39.272 38.487 -0.011 0.000 1.122 167 N HN 0.021 nan 8.380 nan 0.000 0.510 168 I N 2.244 122.800 120.570 -0.022 0.000 2.614 168 I HA -0.071 4.099 4.170 0.000 0.000 0.258 168 I C 1.709 177.812 176.117 -0.022 0.000 1.189 168 I CA 1.129 62.413 61.300 -0.026 0.000 1.462 168 I CB -0.061 37.921 38.000 -0.030 0.000 1.092 168 I HN 0.454 nan 8.210 nan 0.000 0.442 169 S N -0.345 115.344 115.700 -0.017 0.000 2.371 169 S HA -0.205 4.265 4.470 0.000 0.000 0.224 169 S C 1.887 176.478 174.600 -0.015 0.000 1.029 169 S CA 1.255 59.446 58.200 -0.015 0.000 0.978 169 S CB -0.223 62.970 63.200 -0.011 0.000 0.833 169 S HN 0.613 nan 8.310 nan 0.000 0.466 170 Q N 0.466 120.258 119.800 -0.014 0.000 2.124 170 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 170 Q C 1.861 177.851 176.000 -0.017 0.000 0.977 170 Q CA 1.289 57.084 55.803 -0.013 0.000 0.850 170 Q CB -0.209 28.524 28.738 -0.009 0.000 0.901 170 Q HN 0.407 nan 8.270 nan 0.000 0.429 171 I N 1.187 121.745 120.570 -0.021 0.000 2.163 171 I HA -0.285 3.885 4.170 0.000 0.000 0.243 171 I C 2.422 178.520 176.117 -0.032 0.000 1.085 171 I CA 1.523 62.806 61.300 -0.028 0.000 1.347 171 I CB -0.733 37.246 38.000 -0.035 0.000 1.044 171 I HN 0.303 nan 8.210 nan 0.000 0.408 172 A N -0.400 122.402 122.820 -0.029 0.000 1.892 172 A HA -0.330 3.991 4.320 0.000 0.000 0.218 172 A C 2.281 179.850 177.584 -0.024 0.000 1.188 172 A CA 2.070 54.091 52.037 -0.027 0.000 0.631 172 A CB -0.833 18.154 19.000 -0.022 0.000 0.822 172 A HN 0.525 nan 8.150 nan 0.000 0.447 173 Q N -0.623 119.164 119.800 -0.021 0.000 2.061 173 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 173 Q C 2.067 178.053 176.000 -0.022 0.000 0.984 173 Q CA 1.821 57.613 55.803 -0.019 0.000 0.846 173 Q CB -0.391 28.338 28.738 -0.015 0.000 0.902 173 Q HN 0.775 nan 8.270 nan 0.000 0.421 174 I N 0.470 121.025 120.570 -0.026 0.000 2.163 174 I HA -0.300 3.871 4.170 0.000 0.000 0.243 174 I C 2.381 178.476 176.117 -0.036 0.000 1.085 174 I CA 1.041 62.322 61.300 -0.031 0.000 1.347 174 I CB -0.243 37.737 38.000 -0.034 0.000 1.044 174 I HN 0.089 nan 8.210 nan 0.000 0.408 175 K N 1.658 122.035 120.400 -0.040 0.000 2.025 175 K HA -0.075 4.245 4.320 0.000 0.000 0.207 175 K C 2.064 178.644 176.600 -0.035 0.000 1.049 175 K CA 1.830 58.091 56.287 -0.044 0.000 0.933 175 K CB -0.600 31.872 32.500 -0.047 0.000 0.714 175 K HN 0.253 nan 8.250 nan 0.000 0.438 176 A N 0.275 123.078 122.820 -0.028 0.000 1.940 176 A HA -0.119 4.201 4.320 0.000 0.000 0.219 176 A C 2.106 179.677 177.584 -0.021 0.000 1.176 176 A CA 1.628 53.651 52.037 -0.022 0.000 0.631 176 A CB -0.537 18.452 19.000 -0.018 0.000 0.814 176 A HN 0.325 nan 8.150 nan 0.000 0.446 177 L N -1.314 119.895 121.223 -0.022 0.000 2.145 177 L HA 0.038 4.379 4.340 0.000 0.000 0.201 177 L C 2.286 179.142 176.870 -0.023 0.000 1.075 177 L CA 1.761 56.589 54.840 -0.020 0.000 0.773 177 L CB -0.514 41.534 42.059 -0.019 0.000 0.936 177 L HN 0.444 nan 8.230 nan 0.000 0.451 178 C N -0.612 118.671 119.300 -0.029 0.000 2.533 178 C HA 0.505 4.966 4.460 0.000 0.000 0.272 178 C C 1.850 176.819 174.990 -0.035 0.000 1.371 178 C CA 0.037 59.035 59.018 -0.033 0.000 1.758 178 C CB -1.341 26.374 27.740 -0.040 0.000 1.972 178 C HN 0.794 nan 8.230 nan 0.000 0.522 179 G N 2.546 111.325 108.800 -0.036 0.000 2.622 179 G HA2 -0.363 3.597 3.960 0.000 0.000 0.307 179 G HA3 -0.363 3.597 3.960 0.000 0.000 0.307 179 G C 0.304 175.178 174.900 -0.044 0.000 1.226 179 G CA 0.994 46.073 45.100 -0.036 0.000 0.997 179 G HN 0.560 nan 8.290 nan 0.000 0.551 180 D N 0.486 120.862 120.400 -0.039 0.000 2.336 180 D HA 0.225 4.865 4.640 0.000 0.000 0.228 180 D C 1.482 177.756 176.300 -0.043 0.000 1.120 180 D CA 0.539 54.513 54.000 -0.044 0.000 0.839 180 D CB 0.311 41.089 40.800 -0.036 0.000 0.932 180 D HN 0.347 nan 8.370 nan 0.000 0.509 181 K N -0.165 120.210 120.400 -0.041 0.000 2.374 181 K HA 0.248 4.568 4.320 0.000 0.000 0.196 181 K C -0.125 176.447 176.600 -0.045 0.000 1.023 181 K CA -0.272 55.993 56.287 -0.037 0.000 1.103 181 K CB 1.023 33.506 32.500 -0.028 0.000 0.848 181 K HN 0.185 nan 8.250 nan 0.000 0.528 182 L N 1.790 122.976 121.223 -0.061 0.000 2.528 182 L HA 0.278 4.619 4.340 0.000 0.000 0.267 182 L C -1.570 175.231 176.870 -0.115 0.000 0.961 182 L CA -0.424 54.372 54.840 -0.074 0.000 0.866 182 L CB 1.676 43.696 42.059 -0.065 0.000 1.248 182 L HN -0.091 nan 8.230 nan 0.000 0.404 183 D N 5.326 125.634 120.400 -0.153 0.000 2.382 183 D HA 0.336 4.976 4.640 0.000 0.000 0.245 183 D C -0.082 176.025 176.300 -0.321 0.000 1.120 183 D CA 0.513 54.342 54.000 -0.285 0.000 0.890 183 D CB 1.640 42.193 40.800 -0.412 0.000 1.201 183 D HN 0.383 nan 8.370 nan 0.000 0.433 184 I N 2.252 122.603 120.570 -0.365 0.000 2.354 184 I HA 0.183 4.354 4.170 0.000 0.000 0.292 184 I C -0.563 175.301 176.117 -0.421 0.000 0.989 184 I CA -0.771 60.361 61.300 -0.280 0.000 1.188 184 I CB 0.715 38.621 38.000 -0.156 0.000 1.342 184 I HN 0.160 nan 8.210 nan 0.000 0.457 185 Y N 3.861 124.117 120.300 -0.072 0.000 2.360 185 Y HA 0.272 4.823 4.550 0.000 0.000 0.337 185 Y C 0.809 176.692 175.900 -0.028 0.000 1.039 185 Y CA -0.525 57.536 58.100 -0.064 0.000 1.109 185 Y CB 1.847 40.281 38.460 -0.043 0.000 1.201 185 Y HN 0.499 nan 8.280 nan 0.000 0.458 186 S N 1.563 117.333 115.700 0.116 0.000 2.533 186 S HA 0.192 4.662 4.470 0.000 0.000 0.282 186 S C 1.081 175.731 174.600 0.082 0.000 1.304 186 S CA 0.014 58.251 58.200 0.061 0.000 1.063 186 S CB 0.343 63.550 63.200 0.013 0.000 0.881 186 S HN 0.991 nan 8.310 nan 0.000 0.493 187 G N 3.876 112.718 108.800 0.069 0.000 3.189 187 G HA2 0.194 4.154 3.960 0.000 0.000 0.225 187 G HA3 0.194 4.154 3.960 0.000 0.000 0.225 187 G C -0.010 174.902 174.900 0.019 0.000 1.159 187 G CA -0.403 44.738 45.100 0.069 0.000 0.763 187 G HN 0.676 nan 8.290 nan 0.000 0.549 188 N N 0.459 119.142 118.700 -0.028 0.000 2.352 188 N HA 0.166 4.907 4.740 0.000 0.000 0.291 188 N C -0.414 175.045 175.510 -0.085 0.000 1.040 188 N CA -0.545 52.433 53.050 -0.121 0.000 0.864 188 N CB 2.311 40.693 38.487 -0.175 0.000 1.440 188 N HN -0.133 nan 8.380 nan 0.000 0.483 189 D N 0.316 120.668 120.400 -0.080 0.000 2.144 189 D HA -0.143 4.497 4.640 0.000 0.000 0.200 189 D C 0.959 177.236 176.300 -0.039 0.000 0.978 189 D CA 1.235 55.225 54.000 -0.016 0.000 0.833 189 D CB 0.247 41.080 40.800 0.055 0.000 0.961 189 D HN 0.639 nan 8.370 nan 0.000 0.470 190 D N 0.384 120.733 120.400 -0.084 0.000 2.378 190 D HA -0.135 4.506 4.640 0.000 0.000 0.227 190 D C 0.825 177.087 176.300 -0.064 0.000 1.012 190 D CA 0.458 54.419 54.000 -0.066 0.000 0.905 190 D CB -0.227 40.526 40.800 -0.078 0.000 0.895 190 D HN 0.261 nan 8.370 nan 0.000 0.532 191 Q N -0.406 119.352 119.800 -0.069 0.000 2.112 191 Q HA 0.313 4.654 4.340 0.000 0.000 0.222 191 Q C 1.609 177.566 176.000 -0.072 0.000 0.798 191 Q CA -0.291 55.472 55.803 -0.068 0.000 1.060 191 Q CB 0.787 29.484 28.738 -0.069 0.000 1.184 191 Q HN 0.201 nan 8.270 nan 0.000 0.475 192 I N 0.606 121.139 120.570 -0.062 0.000 2.076 192 I HA -0.320 3.851 4.170 0.000 0.000 0.237 192 I C 1.967 177.992 176.117 -0.154 0.000 1.059 192 I CA 1.235 62.491 61.300 -0.074 0.000 1.317 192 I CB -0.260 37.719 38.000 -0.035 0.000 1.037 192 I HN 0.282 nan 8.210 nan 0.000 0.398 193 I N 1.151 121.630 120.570 -0.152 0.000 2.068 193 I HA -0.229 3.941 4.170 0.000 0.000 0.238 193 I C -0.063 175.869 176.117 -0.309 0.000 1.046 193 I CA 2.275 63.425 61.300 -0.251 0.000 1.306 193 I CB -3.026 34.917 38.000 -0.095 0.000 1.023 193 I HN 0.213 nan 8.210 nan 0.000 0.399 194 P HA -0.131 nan 4.420 nan 0.000 0.218 194 P C 2.135 179.342 177.300 -0.154 0.000 1.148 194 P CA 1.645 64.664 63.100 -0.136 0.000 0.822 194 P CB 0.027 31.679 31.700 -0.080 0.000 0.784 195 I N -0.777 119.697 120.570 -0.159 0.000 2.277 195 I HA -0.146 4.024 4.170 0.000 0.000 0.243 195 I C 2.614 178.618 176.117 -0.188 0.000 1.094 195 I CA 0.849 62.066 61.300 -0.138 0.000 1.393 195 I CB -0.566 37.377 38.000 -0.095 0.000 1.078 195 I HN -0.191 nan 8.210 nan 0.000 0.417 196 L N 0.690 121.745 121.223 -0.280 0.000 2.079 196 L HA -0.223 4.117 4.340 0.000 0.000 0.210 196 L C 2.837 179.481 176.870 -0.377 0.000 1.081 196 L CA 1.321 55.953 54.840 -0.346 0.000 0.752 196 L CB -0.840 40.916 42.059 -0.506 0.000 0.896 196 L HN 0.260 nan 8.230 nan 0.000 0.433 197 A N 0.158 122.682 122.820 -0.494 0.000 1.933 197 A HA -0.135 4.185 4.320 0.000 0.000 0.218 197 A C 2.089 179.650 177.584 -0.038 0.000 1.175 197 A CA 1.294 53.219 52.037 -0.187 0.000 0.628 197 A CB -0.605 18.323 19.000 -0.119 0.000 0.814 197 A HN 0.408 nan 8.150 nan 0.000 0.444 198 L N -1.154 120.022 121.223 -0.078 0.000 2.627 198 L HA 0.200 4.540 4.340 0.000 0.000 0.233 198 L C 1.546 178.386 176.870 -0.050 0.000 1.144 198 L CA 0.574 55.384 54.840 -0.049 0.000 0.892 198 L CB -0.069 41.957 42.059 -0.055 0.000 1.039 198 L HN 0.606 nan 8.230 nan 0.000 0.442 199 G N -1.013 107.755 108.800 -0.053 0.000 2.184 199 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 199 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 199 G C 0.594 175.433 174.900 -0.101 0.000 0.995 199 G CA -0.412 44.654 45.100 -0.055 0.000 0.651 199 G HN 0.482 nan 8.290 nan 0.000 0.511 200 G N 0.152 108.876 108.800 -0.126 0.000 2.614 200 G HA2 0.519 4.479 3.960 0.000 0.000 0.239 200 G HA3 0.519 4.479 3.960 0.000 0.000 0.239 200 G C 1.079 175.869 174.900 -0.184 0.000 1.240 200 G CA 0.193 45.188 45.100 -0.176 0.000 0.842 200 G HN 1.330 nan 8.290 nan 0.000 0.584 201 I N -1.281 119.115 120.570 -0.289 0.000 4.081 201 I HA 0.617 4.787 4.170 0.000 0.000 0.333 201 I C 0.737 176.755 176.117 -0.165 0.000 1.413 201 I CA 0.073 61.222 61.300 -0.251 0.000 1.110 201 I CB 0.302 38.103 38.000 -0.331 0.000 1.082 201 I HN 0.801 nan 8.210 nan 0.000 0.402 202 G N 0.454 109.207 108.800 -0.079 0.000 2.336 202 G HA2 0.406 4.366 3.960 0.000 0.000 0.286 202 G HA3 0.406 4.366 3.960 0.000 0.000 0.286 202 G C -1.913 173.139 174.900 0.253 0.000 1.269 202 G CA 0.065 45.256 45.100 0.152 0.000 0.873 202 G HN 0.181 nan 8.290 nan 0.000 0.494 203 V N -0.062 120.043 119.914 0.318 0.000 2.808 203 V HA 0.726 4.846 4.120 0.000 0.000 0.308 203 V C -1.157 175.060 176.094 0.206 0.000 1.099 203 V CA -0.875 61.556 62.300 0.219 0.000 0.920 203 V CB 1.673 33.567 31.823 0.118 0.000 1.014 203 V HN 0.753 nan 8.190 nan 0.000 0.425 204 I N 5.569 126.203 120.570 0.108 0.000 2.307 204 I HA 0.482 4.653 4.170 0.000 0.000 0.289 204 I C 0.162 176.273 176.117 -0.009 0.000 1.021 204 I CA 0.181 61.478 61.300 -0.004 0.000 1.224 204 I CB 1.606 39.546 38.000 -0.100 0.000 1.376 204 I HN 0.624 nan 8.210 nan 0.000 0.470 205 S N 4.630 120.322 115.700 -0.014 0.000 2.482 205 S HA 0.444 4.914 4.470 0.000 0.000 0.303 205 S C 0.682 175.305 174.600 0.038 0.000 1.091 205 S CA -0.681 57.537 58.200 0.030 0.000 1.057 205 S CB 1.774 64.995 63.200 0.035 0.000 1.031 205 S HN 0.362 nan 8.310 nan 0.000 0.485 206 V N 5.292 125.271 119.914 0.109 0.000 2.446 206 V HA 0.005 4.125 4.120 0.000 0.000 0.244 206 V C 2.231 178.378 176.094 0.088 0.000 1.039 206 V CA 1.135 63.498 62.300 0.104 0.000 1.045 206 V CB -0.589 31.351 31.823 0.194 0.000 0.681 206 V HN 0.821 nan 8.190 nan 0.000 0.459 207 L N 1.361 122.654 121.223 0.116 0.000 2.191 207 L HA -0.027 4.313 4.340 0.000 0.000 0.212 207 L C 2.365 179.289 176.870 0.091 0.000 1.103 207 L CA 2.085 56.978 54.840 0.089 0.000 0.769 207 L CB -0.800 41.306 42.059 0.079 0.000 0.908 207 L HN 0.228 nan 8.230 nan 0.000 0.438 208 A N -0.664 122.207 122.820 0.085 0.000 2.070 208 A HA -0.206 4.114 4.320 0.000 0.000 0.220 208 A C 2.023 179.732 177.584 0.207 0.000 1.159 208 A CA 1.540 53.636 52.037 0.099 0.000 0.656 208 A CB -0.813 18.207 19.000 0.034 0.000 0.800 208 A HN 0.639 nan 8.150 nan 0.000 0.453 209 N N -0.073 118.744 118.700 0.195 0.000 2.272 209 N HA -0.150 4.591 4.740 0.000 0.000 0.185 209 N C 1.586 177.326 175.510 0.384 0.000 1.014 209 N CA 2.071 55.306 53.050 0.309 0.000 0.870 209 N CB 0.006 38.592 38.487 0.164 0.000 0.975 209 N HN 0.627 nan 8.380 nan 0.000 0.433 210 V N -1.692 118.390 119.914 0.281 0.000 3.484 210 V HA 0.275 4.396 4.120 0.000 0.000 0.252 210 V C 1.022 177.311 176.094 0.325 0.000 1.282 210 V CA 0.073 62.556 62.300 0.304 0.000 1.104 210 V CB 0.002 31.919 31.823 0.158 0.000 0.868 210 V HN 0.165 nan 8.190 nan 0.000 0.457 211 I N -1.987 118.708 120.570 0.208 0.000 2.956 211 I HA 0.525 4.695 4.170 0.000 0.000 0.311 211 I C -1.626 174.533 176.117 0.071 0.000 1.436 211 I CA -1.849 59.552 61.300 0.168 0.000 0.872 211 I CB 1.340 39.468 38.000 0.213 0.000 2.099 211 I HN -0.069 nan 8.210 nan 0.000 0.624 212 P HA -0.210 nan 4.420 nan 0.000 0.216 212 P C 1.207 178.493 177.300 -0.023 0.000 1.150 212 P CA 1.550 64.605 63.100 -0.075 0.000 0.843 212 P CB 0.312 31.834 31.700 -0.296 0.000 0.787 213 E N -0.001 120.171 120.200 -0.047 0.000 2.085 213 E HA -0.187 4.163 4.350 0.000 0.000 0.194 213 E C 1.760 178.426 176.600 0.110 0.000 0.994 213 E CA 1.161 57.583 56.400 0.036 0.000 0.801 213 E CB -0.580 29.132 29.700 0.020 0.000 0.743 213 E HN 0.315 nan 8.360 nan 0.000 0.453 214 D N 0.064 120.531 120.400 0.110 0.000 2.144 214 D HA -0.088 4.552 4.640 0.000 0.000 0.200 214 D C 2.102 178.464 176.300 0.104 0.000 0.978 214 D CA 0.577 54.653 54.000 0.126 0.000 0.833 214 D CB 0.066 40.975 40.800 0.181 0.000 0.961 214 D HN 0.009 nan 8.370 nan 0.000 0.470 215 V N 0.334 120.309 119.914 0.101 0.000 2.379 215 V HA -0.201 3.919 4.120 0.000 0.000 0.245 215 V C 2.295 178.450 176.094 0.101 0.000 1.044 215 V CA 1.624 63.978 62.300 0.089 0.000 1.036 215 V CB -0.551 31.320 31.823 0.081 0.000 0.664 215 V HN 0.252 nan 8.190 nan 0.000 0.453 216 H N 1.102 120.194 119.070 0.037 0.000 2.321 216 H HA -0.141 4.416 4.556 0.000 0.000 0.300 216 H C 2.110 177.469 175.328 0.051 0.000 1.087 216 H CA 2.484 58.557 56.048 0.041 0.000 1.319 216 H CB -0.262 29.509 29.762 0.014 0.000 1.379 216 H HN 0.487 nan 8.280 nan 0.000 0.501 217 N N -0.441 118.217 118.700 -0.069 0.000 2.188 217 N HA -0.122 4.618 4.740 0.000 0.000 0.184 217 N C 2.025 177.492 175.510 -0.072 0.000 1.018 217 N CA 1.054 54.034 53.050 -0.117 0.000 0.858 217 N CB -0.087 38.419 38.487 0.033 0.000 0.989 217 N HN 0.371 nan 8.380 nan 0.000 0.426 218 M N 0.488 120.085 119.600 -0.005 0.000 2.080 218 M HA -0.216 4.265 4.480 0.000 0.000 0.260 218 M C 1.620 177.943 176.300 0.038 0.000 1.068 218 M CA 1.605 56.925 55.300 0.034 0.000 1.109 218 M CB -0.264 32.367 32.600 0.051 0.000 1.342 218 M HN 0.308 nan 8.290 nan 0.000 0.405 219 C N 0.365 119.666 119.300 0.001 0.000 2.436 219 C HA -0.159 4.301 4.460 0.000 0.000 0.277 219 C C 2.490 177.474 174.990 -0.010 0.000 1.241 219 C CA 1.470 60.497 59.018 0.016 0.000 1.721 219 C CB -1.268 26.485 27.740 0.022 0.000 2.043 219 C HN 0.654 nan 8.230 nan 0.000 0.472 220 E N 0.910 121.021 120.200 -0.149 0.000 2.049 220 E HA -0.207 4.143 4.350 0.000 0.000 0.198 220 E C 1.971 178.537 176.600 -0.057 0.000 1.007 220 E CA 1.422 57.735 56.400 -0.145 0.000 0.809 220 E CB -0.405 29.104 29.700 -0.318 0.000 0.749 220 E HN 0.565 nan 8.360 nan 0.000 0.450 221 L N -0.486 120.709 121.223 -0.047 0.000 1.990 221 L HA -0.245 4.095 4.340 0.000 0.000 0.213 221 L C 2.452 179.310 176.870 -0.019 0.000 1.072 221 L CA 1.911 56.738 54.840 -0.022 0.000 0.755 221 L CB -0.696 41.361 42.059 -0.003 0.000 0.889 221 L HN 0.304 nan 8.230 nan 0.000 0.432 222 Y N 0.492 120.769 120.300 -0.038 0.000 2.097 222 Y HA -0.258 4.292 4.550 0.001 0.000 0.282 222 Y C 2.421 178.303 175.900 -0.031 0.000 1.152 222 Y CA 1.641 59.724 58.100 -0.029 0.000 1.136 222 Y CB -0.112 38.333 38.460 -0.025 0.000 0.975 222 Y HN 0.009 nan 8.280 nan 0.000 0.498 223 L N -0.193 121.119 121.223 0.149 0.000 2.265 223 L HA -0.220 4.120 4.340 0.000 0.000 0.215 223 L C 1.273 178.133 176.870 -0.017 0.000 1.117 223 L CA 1.525 56.413 54.840 0.080 0.000 0.782 223 L CB -0.545 41.552 42.059 0.063 0.000 0.914 223 L HN 0.277 nan 8.230 nan 0.000 0.441 224 N N -0.582 118.090 118.700 -0.047 0.000 2.398 224 N HA 0.079 4.819 4.740 0.000 0.000 0.188 224 N C 1.176 176.627 175.510 -0.098 0.000 1.122 224 N CA 0.597 53.612 53.050 -0.059 0.000 0.866 224 N CB 0.632 39.095 38.487 -0.041 0.000 0.970 224 N HN 0.359 nan 8.380 nan 0.000 0.462 225 G N 0.813 109.508 108.800 -0.175 0.000 2.194 225 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 225 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 225 G C 0.175 174.950 174.900 -0.210 0.000 0.987 225 G CA -0.307 44.670 45.100 -0.205 0.000 0.635 225 G HN 0.270 nan 8.290 nan 0.000 0.520 226 K N 1.718 122.011 120.400 -0.178 0.000 2.751 226 K HA 0.385 4.705 4.320 0.000 0.000 0.252 226 K C 1.977 178.486 176.600 -0.151 0.000 1.277 226 K CA 0.282 56.492 56.287 -0.128 0.000 1.226 226 K CB 0.699 33.157 32.500 -0.070 0.000 1.658 226 K HN 0.544 nan 8.250 nan 0.000 0.303 227 V N -1.710 118.060 119.914 -0.240 0.000 2.515 227 V HA -0.220 3.900 4.120 0.000 0.000 0.250 227 V C 1.458 177.536 176.094 -0.027 0.000 1.058 227 V CA 1.262 63.403 62.300 -0.265 0.000 1.064 227 V CB -0.289 31.271 31.823 -0.438 0.000 0.675 227 V HN 0.426 nan 8.190 nan 0.000 0.461 228 N N 1.074 119.756 118.700 -0.030 0.000 2.216 228 N HA -0.108 4.633 4.740 0.000 0.000 0.183 228 N C 1.798 177.322 175.510 0.022 0.000 1.017 228 N CA 1.786 54.841 53.050 0.009 0.000 0.861 228 N CB -0.288 38.198 38.487 -0.001 0.000 0.986 228 N HN 0.619 nan 8.380 nan 0.000 0.428 229 E N 1.149 121.354 120.200 0.008 0.000 2.110 229 E HA -0.016 4.334 4.350 0.000 0.000 0.193 229 E C 1.935 178.560 176.600 0.042 0.000 0.988 229 E CA 1.134 57.545 56.400 0.018 0.000 0.804 229 E CB -0.333 29.370 29.700 0.005 0.000 0.745 229 E HN 0.350 nan 8.360 nan 0.000 0.458 230 A N 0.750 123.604 122.820 0.058 0.000 1.898 230 A HA -0.125 4.196 4.320 0.000 0.000 0.216 230 A C 2.138 179.788 177.584 0.109 0.000 1.181 230 A CA 1.221 53.319 52.037 0.103 0.000 0.620 230 A CB -0.660 18.454 19.000 0.191 0.000 0.819 230 A HN 0.281 nan 8.150 nan 0.000 0.442 231 L N 0.273 121.564 121.223 0.114 0.000 2.042 231 L HA -0.170 4.171 4.340 0.000 0.000 0.210 231 L C 2.255 179.166 176.870 0.069 0.000 1.076 231 L CA 2.727 57.623 54.840 0.093 0.000 0.749 231 L CB -0.583 41.528 42.059 0.088 0.000 0.893 231 L HN 0.486 nan 8.230 nan 0.000 0.432 232 K N -0.321 120.116 120.400 0.063 0.000 2.097 232 K HA -0.158 4.162 4.320 0.000 0.000 0.205 232 K C 2.104 178.751 176.600 0.078 0.000 1.050 232 K CA 1.830 58.153 56.287 0.061 0.000 0.938 232 K CB -0.249 32.280 32.500 0.049 0.000 0.718 232 K HN 0.475 nan 8.250 nan 0.000 0.442 233 I N 1.145 121.765 120.570 0.084 0.000 2.208 233 I HA -0.302 3.868 4.170 0.000 0.000 0.245 233 I C 2.736 178.914 176.117 0.103 0.000 1.097 233 I CA 1.401 62.767 61.300 0.110 0.000 1.363 233 I CB -0.378 37.683 38.000 0.101 0.000 1.051 233 I HN 0.337 nan 8.210 nan 0.000 0.413 234 Q N 1.495 121.339 119.800 0.072 0.000 2.061 234 Q HA -0.187 4.154 4.340 0.000 0.000 0.204 234 Q C 2.143 178.171 176.000 0.046 0.000 0.984 234 Q CA 1.909 57.740 55.803 0.047 0.000 0.846 234 Q CB -0.286 28.472 28.738 0.033 0.000 0.902 234 Q HN 0.496 nan 8.270 nan 0.000 0.421 235 L N 0.141 121.397 121.223 0.055 0.000 2.072 235 L HA -0.133 4.207 4.340 0.000 0.000 0.205 235 L C 1.969 178.883 176.870 0.073 0.000 1.079 235 L CA 1.097 55.968 54.840 0.052 0.000 0.752 235 L CB -0.533 41.555 42.059 0.048 0.000 0.906 235 L HN 0.224 nan 8.230 nan 0.000 0.436 236 D N -0.020 120.447 120.400 0.110 0.000 2.144 236 D HA -0.143 4.497 4.640 0.000 0.000 0.199 236 D C 2.248 178.685 176.300 0.229 0.000 0.984 236 D CA 1.751 55.859 54.000 0.180 0.000 0.834 236 D CB -0.036 40.894 40.800 0.217 0.000 0.955 236 D HN 0.356 nan 8.370 nan 0.000 0.465 237 S N -0.529 115.239 115.700 0.112 0.000 2.575 237 S HA 0.065 4.536 4.470 0.000 0.000 0.215 237 S C 1.733 176.254 174.600 -0.132 0.000 0.966 237 S CA -0.310 57.776 58.200 -0.190 0.000 0.911 237 S CB 0.056 63.110 63.200 -0.244 0.000 0.780 237 S HN 0.055 nan 8.310 nan 0.000 0.514 238 L N 2.067 123.274 121.223 -0.028 0.000 2.046 238 L HA 0.140 4.480 4.340 0.000 0.000 0.208 238 L C 2.656 179.519 176.870 -0.011 0.000 1.077 238 L CA 1.840 56.672 54.840 -0.013 0.000 0.747 238 L CB -0.992 41.072 42.059 0.007 0.000 0.896 238 L HN 0.386 nan 8.230 nan 0.000 0.432 239 A N -0.931 121.888 122.820 -0.002 0.000 1.898 239 A HA -0.181 4.139 4.320 0.000 0.000 0.216 239 A C 2.204 179.784 177.584 -0.007 0.000 1.181 239 A CA 1.702 53.745 52.037 0.010 0.000 0.620 239 A CB -0.975 18.043 19.000 0.029 0.000 0.819 239 A HN 0.444 nan 8.150 nan 0.000 0.442 240 L N 0.049 121.236 121.223 -0.059 0.000 2.012 240 L HA -0.158 4.182 4.340 0.000 0.000 0.210 240 L C 2.422 179.267 176.870 -0.042 0.000 1.073 240 L CA 2.948 57.734 54.840 -0.090 0.000 0.748 240 L CB -1.203 40.697 42.059 -0.264 0.000 0.891 240 L HN 0.380 nan 8.230 nan 0.000 0.431 241 T N -0.106 114.425 114.554 -0.038 0.000 2.684 241 T HA -0.210 4.140 4.350 0.000 0.000 0.267 241 T C 1.693 176.501 174.700 0.181 0.000 1.036 241 T CA 2.132 64.272 62.100 0.065 0.000 1.148 241 T CB -0.626 68.265 68.868 0.038 0.000 0.863 241 T HN 0.538 nan 8.240 nan 0.000 0.436 242 N N 1.046 119.813 118.700 0.111 0.000 2.166 242 N HA -0.014 4.727 4.740 0.000 0.000 0.186 242 N C 2.201 177.794 175.510 0.137 0.000 1.019 242 N CA 0.809 53.940 53.050 0.136 0.000 0.856 242 N CB -0.212 38.315 38.487 0.066 0.000 0.993 242 N HN 0.360 nan 8.380 nan 0.000 0.426 243 A N 1.230 124.094 122.820 0.073 0.000 1.978 243 A HA -0.092 4.228 4.320 0.000 0.000 0.220 243 A C 1.998 179.586 177.584 0.007 0.000 1.170 243 A CA 1.039 53.098 52.037 0.037 0.000 0.636 243 A CB -0.644 18.364 19.000 0.014 0.000 0.810 243 A HN 0.220 nan 8.150 nan 0.000 0.448 244 L N -2.204 119.020 121.223 0.001 0.000 2.551 244 L HA -0.019 4.321 4.340 0.000 0.000 0.228 244 L C 1.057 177.655 176.870 -0.453 0.000 1.153 244 L CA 0.567 55.302 54.840 -0.175 0.000 0.851 244 L CB -0.216 41.748 42.059 -0.159 0.000 0.959 244 L HN 0.407 nan 8.230 nan 0.000 0.451 245 F N -1.683 118.265 119.950 -0.003 0.000 2.654 245 F HA 0.183 4.711 4.527 0.001 0.000 0.303 245 F C 1.773 177.574 175.800 0.002 0.000 1.099 245 F CA -0.133 57.867 58.000 0.002 0.000 1.270 245 F CB 0.095 39.097 39.000 0.004 0.000 1.024 245 F HN -0.106 nan 8.300 nan 0.000 0.548 246 I N -0.064 120.547 120.570 0.068 0.000 2.454 246 I HA -0.154 4.016 4.170 0.000 0.000 0.254 246 I C 0.542 176.675 176.117 0.027 0.000 1.156 246 I CA 1.555 62.883 61.300 0.047 0.000 1.433 246 I CB 0.137 38.152 38.000 0.024 0.000 1.082 246 I HN 0.115 nan 8.210 nan 0.000 0.432 247 E N -0.635 119.562 120.200 -0.005 0.000 2.392 247 E HA 0.236 4.586 4.350 0.000 0.000 0.269 247 E C -0.524 176.063 176.600 -0.022 0.000 0.924 247 E CA -0.773 55.623 56.400 -0.007 0.000 0.784 247 E CB 1.538 31.225 29.700 -0.021 0.000 1.292 247 E HN -0.086 nan 8.360 nan 0.000 0.447 248 T N 2.182 116.736 114.554 -0.001 0.000 2.596 248 T HA -0.126 4.225 4.350 0.000 0.000 0.252 248 T C 0.354 175.020 174.700 -0.055 0.000 1.033 248 T CA 0.479 62.580 62.100 0.003 0.000 1.215 248 T CB -0.431 68.440 68.868 0.005 0.000 1.011 248 T HN 0.371 nan 8.240 nan 0.000 0.498 249 N N 5.008 123.652 118.700 -0.094 0.000 2.458 249 N HA -0.010 4.731 4.740 0.000 0.000 0.258 249 N C -1.607 173.865 175.510 -0.064 0.000 1.219 249 N CA -1.347 51.590 53.050 -0.188 0.000 0.902 249 N CB 0.927 39.252 38.487 -0.271 0.000 1.076 249 N HN 0.316 nan 8.380 nan 0.000 0.455 250 P HA 0.160 nan 4.420 nan 0.000 0.254 250 P C 1.301 178.541 177.300 -0.100 0.000 1.494 250 P CA -0.026 63.010 63.100 -0.108 0.000 0.961 250 P CB 0.153 31.813 31.700 -0.067 0.000 1.493 251 I N 1.342 121.860 120.570 -0.087 0.000 2.118 251 I HA -0.195 3.975 4.170 0.000 0.000 0.241 251 I C -0.568 175.495 176.117 -0.090 0.000 1.070 251 I CA 2.025 63.283 61.300 -0.069 0.000 1.327 251 I CB -1.785 36.184 38.000 -0.052 0.000 1.034 251 I HN 0.081 nan 8.210 nan 0.000 0.405 252 P HA -0.094 nan 4.420 nan 0.000 0.218 252 P C 1.949 179.176 177.300 -0.121 0.000 1.152 252 P CA 0.907 63.930 63.100 -0.127 0.000 0.826 252 P CB 0.087 31.687 31.700 -0.167 0.000 0.790 253 V N 0.103 119.924 119.914 -0.155 0.000 2.515 253 V HA -0.203 3.917 4.120 0.000 0.000 0.250 253 V C 2.305 178.358 176.094 -0.069 0.000 1.058 253 V CA 1.898 64.133 62.300 -0.108 0.000 1.064 253 V CB -0.755 30.998 31.823 -0.116 0.000 0.675 253 V HN -0.003 nan 8.190 nan 0.000 0.461 254 K N -0.799 119.557 120.400 -0.073 0.000 2.097 254 K HA -0.135 4.185 4.320 0.000 0.000 0.205 254 K C 2.064 178.633 176.600 -0.052 0.000 1.050 254 K CA 1.869 58.118 56.287 -0.062 0.000 0.938 254 K CB -0.260 32.203 32.500 -0.061 0.000 0.718 254 K HN 0.547 nan 8.250 nan 0.000 0.442 255 T N 0.607 115.130 114.554 -0.050 0.000 2.720 255 T HA -0.151 4.199 4.350 0.000 0.000 0.268 255 T C 1.803 176.481 174.700 -0.037 0.000 1.037 255 T CA 1.363 63.439 62.100 -0.040 0.000 1.144 255 T CB -0.246 68.599 68.868 -0.039 0.000 0.864 255 T HN 0.375 nan 8.240 nan 0.000 0.444 256 A N 1.375 124.172 122.820 -0.039 0.000 1.872 256 A HA 0.029 4.349 4.320 0.000 0.000 0.214 256 A C 2.346 179.914 177.584 -0.027 0.000 1.187 256 A CA 1.301 53.322 52.037 -0.027 0.000 0.614 256 A CB -0.672 18.314 19.000 -0.022 0.000 0.826 256 A HN 0.438 nan 8.150 nan 0.000 0.442 257 M N -0.315 119.264 119.600 -0.035 0.000 2.106 257 M HA -0.240 4.240 4.480 0.000 0.000 0.259 257 M C 1.886 178.147 176.300 -0.066 0.000 1.068 257 M CA 2.014 57.282 55.300 -0.053 0.000 1.100 257 M CB -0.699 31.867 32.600 -0.056 0.000 1.351 257 M HN 0.551 nan 8.290 nan 0.000 0.404 258 N N 0.274 118.941 118.700 -0.055 0.000 2.188 258 N HA -0.070 4.671 4.740 0.000 0.000 0.184 258 N C 1.634 177.118 175.510 -0.044 0.000 1.018 258 N CA 0.849 53.868 53.050 -0.052 0.000 0.858 258 N CB -0.109 38.353 38.487 -0.042 0.000 0.989 258 N HN 0.274 nan 8.380 nan 0.000 0.426 259 L N 0.256 121.459 121.223 -0.034 0.000 2.265 259 L HA -0.098 4.242 4.340 0.000 0.000 0.215 259 L C 1.477 178.330 176.870 -0.028 0.000 1.117 259 L CA 0.937 55.761 54.840 -0.026 0.000 0.782 259 L CB -0.233 41.816 42.059 -0.016 0.000 0.914 259 L HN 0.267 nan 8.230 nan 0.000 0.441 260 M N -0.826 118.750 119.600 -0.039 0.000 2.530 260 M HA 0.068 4.548 4.480 0.000 0.000 0.231 260 M C 0.531 176.784 176.300 -0.079 0.000 1.180 260 M CA 0.240 55.511 55.300 -0.048 0.000 0.985 260 M CB -0.086 32.486 32.600 -0.047 0.000 1.623 260 M HN 0.254 nan 8.290 nan 0.000 0.475 261 N N 0.364 119.021 118.700 -0.072 0.000 2.818 261 N HA -0.177 4.563 4.740 0.000 0.000 0.250 261 N C 0.334 175.778 175.510 -0.109 0.000 1.108 261 N CA 0.415 53.418 53.050 -0.078 0.000 0.745 261 N CB -0.616 37.830 38.487 -0.068 0.000 1.104 261 N HN 0.465 nan 8.380 nan 0.000 0.557 262 M N 0.220 119.743 119.600 -0.128 0.000 2.541 262 M HA 0.082 4.562 4.480 0.000 0.000 0.252 262 M C 0.420 176.644 176.300 -0.125 0.000 1.125 262 M CA 0.578 55.777 55.300 -0.168 0.000 1.091 262 M CB 0.066 32.533 32.600 -0.222 0.000 1.420 262 M HN 0.031 nan 8.290 nan 0.000 0.486 263 K N 1.001 121.346 120.400 -0.093 0.000 3.619 263 K HA -0.121 4.199 4.320 0.000 0.000 0.275 263 K C 0.395 176.949 176.600 -0.076 0.000 0.993 263 K CA 0.287 56.531 56.287 -0.073 0.000 0.787 263 K CB -1.593 30.868 32.500 -0.064 0.000 1.431 263 K HN 0.440 nan 8.250 nan 0.000 0.451 264 V N -2.151 117.715 119.914 -0.080 0.000 3.621 264 V HA 0.425 4.545 4.120 0.000 0.000 0.285 264 V C 0.961 177.006 176.094 -0.082 0.000 1.346 264 V CA 0.703 62.947 62.300 -0.095 0.000 1.104 264 V CB 0.092 31.851 31.823 -0.107 0.000 0.913 264 V HN 0.876 nan 8.190 nan 0.000 0.432 265 G N 0.734 109.506 108.800 -0.047 0.000 2.698 265 G HA2 -0.149 3.811 3.960 0.000 0.000 0.225 265 G HA3 -0.149 3.811 3.960 0.000 0.000 0.225 265 G C -1.004 173.902 174.900 0.010 0.000 1.345 265 G CA -0.032 45.062 45.100 -0.009 0.000 0.871 265 G HN 0.494 nan 8.290 nan 0.000 0.540 266 D N -0.249 120.182 120.400 0.053 0.000 2.277 266 D HA 0.606 5.246 4.640 0.000 0.000 0.250 266 D C 0.901 177.280 176.300 0.132 0.000 1.032 266 D CA -0.332 53.703 54.000 0.059 0.000 0.947 266 D CB 1.321 42.143 40.800 0.038 0.000 1.159 266 D HN 0.493 nan 8.370 nan 0.000 0.460 267 L N 0.955 122.235 121.223 0.094 0.000 2.453 267 L HA 0.303 4.643 4.340 0.000 0.000 0.261 267 L C 1.122 178.045 176.870 0.088 0.000 1.179 267 L CA -0.199 54.719 54.840 0.129 0.000 0.813 267 L CB 0.482 42.576 42.059 0.058 0.000 1.110 267 L HN 0.036 nan 8.230 nan 0.000 0.466 268 R N 1.428 121.972 120.500 0.074 0.000 2.428 268 R HA 0.495 4.836 4.340 0.000 0.000 0.294 268 R C -0.812 175.467 176.300 -0.036 0.000 1.000 268 R CA -0.922 55.142 56.100 -0.061 0.000 0.960 268 R CB 1.048 31.209 30.300 -0.232 0.000 1.076 268 R HN 0.455 nan 8.270 nan 0.000 0.475 269 L N 4.138 125.330 121.223 -0.053 0.000 2.485 269 L HA 0.061 4.401 4.340 0.000 0.000 0.275 269 L C -1.026 175.819 176.870 -0.042 0.000 1.207 269 L CA -0.964 53.852 54.840 -0.040 0.000 0.855 269 L CB 0.484 42.517 42.059 -0.043 0.000 1.114 269 L HN 0.496 nan 8.230 nan 0.000 0.485 270 P HA 0.105 nan 4.420 nan 0.000 0.255 270 P C 0.057 177.346 177.300 -0.019 0.000 1.248 270 P CA 0.190 63.273 63.100 -0.027 0.000 0.807 270 P CB 0.247 31.929 31.700 -0.030 0.000 1.150 271 L N 0.737 121.954 121.223 -0.011 0.000 2.452 271 L HA 0.275 4.615 4.340 0.000 0.000 0.267 271 L C 1.080 177.947 176.870 -0.005 0.000 1.188 271 L CA -0.254 54.584 54.840 -0.004 0.000 0.821 271 L CB 0.254 42.319 42.059 0.010 0.000 1.102 271 L HN 0.170 nan 8.230 nan 0.000 0.470 272 C N -0.355 118.941 119.300 -0.007 0.000 3.320 272 C HA 0.438 4.898 4.460 0.000 0.000 0.335 272 C C -0.508 174.476 174.990 -0.010 0.000 1.430 272 C CA -1.210 57.803 59.018 -0.008 0.000 1.271 272 C CB 1.216 28.949 27.740 -0.011 0.000 1.609 272 C HN 0.951 nan 8.230 nan 0.000 0.457 273 E N 1.647 121.840 120.200 -0.010 0.000 2.467 273 E HA 0.261 4.612 4.350 0.000 0.000 0.264 273 E C -0.091 176.500 176.600 -0.014 0.000 1.020 273 E CA 0.159 56.552 56.400 -0.012 0.000 0.945 273 E CB 0.325 30.019 29.700 -0.011 0.000 0.942 273 E HN 0.622 nan 8.360 nan 0.000 0.449 274 M N 2.670 122.260 119.600 -0.016 0.000 2.245 274 M HA 0.008 4.488 4.480 0.000 0.000 0.330 274 M C 0.516 176.810 176.300 -0.011 0.000 1.098 274 M CA -0.301 54.990 55.300 -0.016 0.000 1.172 274 M CB 0.097 32.685 32.600 -0.019 0.000 1.467 274 M HN 0.668 nan 8.290 nan 0.000 0.454 275 N N 0.734 119.428 118.700 -0.009 0.000 2.424 275 N HA 0.001 4.741 4.740 0.000 0.000 0.257 275 N C 0.244 175.751 175.510 -0.005 0.000 1.250 275 N CA -0.250 52.796 53.050 -0.006 0.000 0.946 275 N CB 0.548 39.033 38.487 -0.004 0.000 1.175 275 N HN 0.586 nan 8.380 nan 0.000 0.477 276 E N 0.578 120.775 120.200 -0.004 0.000 2.031 276 E HA -0.265 4.085 4.350 0.000 0.000 0.193 276 E C 1.304 177.903 176.600 -0.001 0.000 0.994 276 E CA 2.186 58.584 56.400 -0.003 0.000 0.800 276 E CB -0.722 28.977 29.700 -0.002 0.000 0.752 276 E HN 0.887 nan 8.360 nan 0.000 0.447 277 N N -0.268 118.433 118.700 0.000 0.000 2.104 277 N HA -0.197 4.544 4.740 0.000 0.000 0.190 277 N C 1.509 177.021 175.510 0.003 0.000 1.024 277 N CA 1.646 54.697 53.050 0.003 0.000 0.853 277 N CB -0.344 38.146 38.487 0.004 0.000 1.008 277 N HN 0.049 nan 8.380 nan 0.000 0.424 278 N N 0.292 118.993 118.700 0.001 0.000 2.216 278 N HA -0.084 4.657 4.740 0.000 0.000 0.183 278 N C 1.680 177.188 175.510 -0.003 0.000 1.017 278 N CA 0.579 53.629 53.050 0.001 0.000 0.861 278 N CB -0.547 37.940 38.487 -0.001 0.000 0.986 278 N HN 0.256 nan 8.380 nan 0.000 0.428 279 L N 2.010 123.230 121.223 -0.005 0.000 2.013 279 L HA -0.164 4.177 4.340 0.000 0.000 0.212 279 L C 1.936 178.805 176.870 -0.002 0.000 1.073 279 L CA 1.865 56.700 54.840 -0.007 0.000 0.753 279 L CB -0.566 41.488 42.059 -0.008 0.000 0.890 279 L HN 0.003 nan 8.230 nan 0.000 0.432 280 E N -0.169 120.031 120.200 0.001 0.000 2.110 280 E HA -0.187 4.163 4.350 0.000 0.000 0.193 280 E C 2.348 178.952 176.600 0.008 0.000 0.988 280 E CA 1.686 58.089 56.400 0.004 0.000 0.804 280 E CB -0.359 29.344 29.700 0.005 0.000 0.745 280 E HN 0.621 nan 8.360 nan 0.000 0.458 281 I N 0.473 121.048 120.570 0.008 0.000 2.226 281 I HA -0.264 3.907 4.170 0.000 0.000 0.245 281 I C 2.410 178.534 176.117 0.012 0.000 1.100 281 I CA 0.470 61.777 61.300 0.012 0.000 1.374 281 I CB -0.197 37.811 38.000 0.013 0.000 1.057 281 I HN 0.102 nan 8.210 nan 0.000 0.413 282 L N 1.147 122.373 121.223 0.005 0.000 1.989 282 L HA -0.247 4.093 4.340 0.000 0.000 0.211 282 L C 2.432 179.308 176.870 0.010 0.000 1.071 282 L CA 1.986 56.827 54.840 0.002 0.000 0.749 282 L CB -0.646 41.407 42.059 -0.011 0.000 0.890 282 L HN 0.068 nan 8.230 nan 0.000 0.431 283 K N -0.399 120.006 120.400 0.009 0.000 2.044 283 K HA -0.277 4.044 4.320 0.000 0.000 0.210 283 K C 2.223 178.837 176.600 0.023 0.000 1.049 283 K CA 2.029 58.324 56.287 0.014 0.000 0.927 283 K CB -0.348 32.157 32.500 0.009 0.000 0.713 283 K HN 0.350 nan 8.250 nan 0.000 0.443 284 K N 1.023 121.437 120.400 0.023 0.000 2.074 284 K HA -0.211 4.109 4.320 0.000 0.000 0.209 284 K C 1.781 178.407 176.600 0.042 0.000 1.048 284 K CA 1.587 57.892 56.287 0.029 0.000 0.926 284 K CB 0.130 32.645 32.500 0.025 0.000 0.713 284 K HN 0.045 nan 8.250 nan 0.000 0.444 285 E N 0.816 121.041 120.200 0.041 0.000 2.112 285 E HA -0.100 4.250 4.350 0.000 0.000 0.190 285 E C 2.175 178.824 176.600 0.082 0.000 0.979 285 E CA 0.652 57.084 56.400 0.055 0.000 0.814 285 E CB -0.163 29.556 29.700 0.032 0.000 0.762 285 E HN 0.360 nan 8.360 nan 0.000 0.460 286 L N 0.845 122.106 121.223 0.064 0.000 2.012 286 L HA -0.222 4.118 4.340 0.000 0.000 0.210 286 L C 2.408 179.337 176.870 0.099 0.000 1.073 286 L CA 1.512 56.402 54.840 0.084 0.000 0.748 286 L CB -0.366 41.723 42.059 0.049 0.000 0.891 286 L HN 0.061 nan 8.230 nan 0.000 0.431 287 K N 0.050 120.490 120.400 0.068 0.000 2.026 287 K HA -0.122 4.198 4.320 0.000 0.000 0.208 287 K C 2.246 178.888 176.600 0.071 0.000 1.048 287 K CA 1.373 57.694 56.287 0.057 0.000 0.929 287 K CB -0.398 32.124 32.500 0.037 0.000 0.713 287 K HN 0.266 nan 8.250 nan 0.000 0.439 288 A N 0.556 123.426 122.820 0.084 0.000 1.978 288 A HA -0.190 4.130 4.320 0.000 0.000 0.220 288 A C 1.672 179.333 177.584 0.128 0.000 1.170 288 A CA 1.227 53.318 52.037 0.090 0.000 0.636 288 A CB -0.619 18.435 19.000 0.090 0.000 0.810 288 A HN 0.392 nan 8.150 nan 0.000 0.448 289 Y N 0.503 120.818 120.300 0.026 0.000 2.470 289 Y HA 0.115 4.665 4.550 0.001 0.000 0.302 289 Y C 0.360 176.280 175.900 0.032 0.000 1.194 289 Y CA 0.029 58.148 58.100 0.031 0.000 1.271 289 Y CB -0.987 37.496 38.460 0.038 0.000 1.092 289 Y HN 0.589 nan 8.280 nan 0.000 0.513 290 N N -0.558 118.169 118.700 0.045 0.000 2.747 290 N HA -0.259 4.481 4.740 0.000 0.000 0.249 290 N C 0.334 175.875 175.510 0.052 0.000 1.107 290 N CA 0.664 53.719 53.050 0.008 0.000 0.707 290 N CB -1.374 37.073 38.487 -0.066 0.000 1.054 290 N HN 0.381 nan 8.380 nan 0.000 0.555 291 L N -1.186 120.096 121.223 0.098 0.000 2.609 291 L HA 0.340 4.680 4.340 0.000 0.000 0.230 291 L C 0.893 177.795 176.870 0.054 0.000 1.087 291 L CA 0.317 55.216 54.840 0.099 0.000 0.874 291 L CB 0.061 42.207 42.059 0.144 0.000 1.114 291 L HN 0.350 nan 8.230 nan 0.000 0.488 292 M N 0.000 119.626 119.600 0.043 0.000 2.572 292 M HA 0.000 4.480 4.480 0.000 0.000 0.227 292 M CA 0.000 55.313 55.300 0.021 0.000 0.988 292 M CB 0.000 32.609 32.600 0.015 0.000 1.302 292 M HN 0.000 nan 8.290 nan 0.000 0.411