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 5er1_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 0.000 174.650 174.600 0.084 0.000 1.055 -2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 -2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 -1 T N 0.122 114.724 114.554 0.080 0.000 2.864 -1 T HA 0.948 5.281 4.350 -0.028 0.000 0.289 -1 T C 0.128 174.953 174.700 0.208 0.000 1.082 -1 T CA -0.408 61.796 62.100 0.172 0.000 1.009 -1 T CB 1.318 70.170 68.868 -0.027 0.000 1.234 -1 T HN 1.588 nan 8.240 nan 0.000 0.526 0 G N -0.021 108.999 108.800 0.366 0.000 2.746 0 G HA2 0.577 4.520 3.960 -0.028 0.000 0.297 0 G HA3 0.577 4.520 3.960 -0.028 0.000 0.297 0 G C -1.368 173.847 174.900 0.525 0.000 1.426 0 G CA -0.874 44.443 45.100 0.363 0.000 0.989 0 G HN 0.881 nan 8.290 nan 0.000 0.520 1 S N -0.525 115.415 115.700 0.400 0.000 2.532 1 S HA 0.882 5.335 4.470 -0.028 0.000 0.299 1 S C -0.215 174.556 174.600 0.286 0.000 1.105 1 S CA -0.534 57.903 58.200 0.395 0.000 1.018 1 S CB 1.951 65.387 63.200 0.394 0.000 1.021 1 S HN 1.572 nan 8.310 nan 0.000 0.483 2 A N 1.652 124.637 122.820 0.274 0.000 2.475 2 A HA 0.782 5.085 4.320 -0.028 0.000 0.301 2 A C -0.182 177.470 177.584 0.114 0.000 1.059 2 A CA -0.796 51.342 52.037 0.168 0.000 0.710 2 A CB 0.991 20.089 19.000 0.163 0.000 1.288 2 A HN 0.594 nan 8.150 nan 0.000 0.408 3 T N 2.205 116.799 114.554 0.066 0.000 2.784 3 T HA 0.332 4.665 4.350 -0.028 0.000 0.291 3 T C 0.404 175.109 174.700 0.008 0.000 0.942 3 T CA 0.912 63.034 62.100 0.036 0.000 1.161 3 T CB 0.006 68.893 68.868 0.031 0.000 0.885 3 T HN 0.692 nan 8.240 nan 0.000 0.534 4 T N 3.597 118.162 114.554 0.018 0.000 2.837 4 T HA 0.497 4.830 4.350 -0.028 0.000 0.285 4 T C -0.280 174.476 174.700 0.094 0.000 0.984 4 T CA -0.442 61.678 62.100 0.034 0.000 1.049 4 T CB 0.607 69.529 68.868 0.091 0.000 0.947 4 T HN 0.535 nan 8.240 nan 0.000 0.472 5 T N 7.368 121.981 114.554 0.099 0.000 2.861 5 T HA 0.569 4.902 4.350 -0.028 0.000 0.287 5 T C -2.638 172.081 174.700 0.032 0.000 1.003 5 T CA -1.067 61.079 62.100 0.076 0.000 0.977 5 T CB 1.863 70.735 68.868 0.007 0.000 0.996 5 T HN 0.465 nan 8.240 nan 0.000 0.448 6 P HA 0.273 nan 4.420 nan 0.000 0.272 6 P C 0.702 177.865 177.300 -0.227 0.000 1.240 6 P CA -0.456 62.418 63.100 -0.378 0.000 0.791 6 P CB 0.624 32.010 31.700 -0.523 0.000 0.978 7 I N -2.542 117.888 120.570 -0.233 0.000 3.860 7 I HA 0.250 4.403 4.170 -0.028 0.000 0.319 7 I C -0.087 175.953 176.117 -0.129 0.000 1.279 7 I CA 0.129 61.346 61.300 -0.138 0.000 1.220 7 I CB -0.149 37.788 38.000 -0.105 0.000 1.027 7 I HN 0.148 nan 8.210 nan 0.000 0.428 8 D N 0.248 120.552 120.400 -0.159 0.000 2.665 8 D HA 0.080 4.703 4.640 -0.028 0.000 0.287 8 D C 0.475 176.652 176.300 -0.205 0.000 1.266 8 D CA 0.132 54.044 54.000 -0.146 0.000 0.830 8 D CB 1.001 41.739 40.800 -0.103 0.000 1.356 8 D HN -0.027 nan 8.370 nan 0.000 0.437 9 S N -0.699 114.871 115.700 -0.218 0.000 2.474 9 S HA -0.068 4.385 4.470 -0.028 0.000 0.235 9 S C 1.605 175.956 174.600 -0.414 0.000 0.997 9 S CA 0.358 58.346 58.200 -0.354 0.000 0.949 9 S CB -0.492 62.525 63.200 -0.306 0.000 0.766 9 S HN 0.524 nan 8.310 nan 0.000 0.517 10 L N 0.771 121.874 121.223 -0.200 0.000 2.592 10 L HA 0.217 4.540 4.340 -0.028 0.000 0.227 10 L C -0.331 176.518 176.870 -0.037 0.000 1.127 10 L CA 0.064 54.843 54.840 -0.101 0.000 0.884 10 L CB -0.897 41.202 42.059 0.067 0.000 1.065 10 L HN 0.128 nan 8.230 nan 0.000 0.457 11 D N 0.838 121.165 120.400 -0.122 0.000 2.699 11 D HA -0.210 4.413 4.640 -0.028 0.000 0.239 11 D C 0.649 176.929 176.300 -0.032 0.000 1.136 11 D CA 0.831 54.708 54.000 -0.205 0.000 0.668 11 D CB -0.973 39.799 40.800 -0.047 0.000 1.060 11 D HN 0.355 nan 8.370 nan 0.000 0.429 12 D N -0.633 119.770 120.400 0.005 0.000 2.178 12 D HA 0.149 4.772 4.640 -0.028 0.000 0.202 12 D C 1.057 177.394 176.300 0.062 0.000 0.974 12 D CA 1.729 55.798 54.000 0.115 0.000 0.841 12 D CB 0.295 41.133 40.800 0.063 0.000 0.953 12 D HN 0.532 nan 8.370 nan 0.000 0.478 13 A N -1.377 121.398 122.820 -0.075 0.000 2.588 13 A HA 0.628 4.931 4.320 -0.028 0.000 0.290 13 A C -1.825 175.609 177.584 -0.251 0.000 1.136 13 A CA -0.700 51.326 52.037 -0.018 0.000 0.681 13 A CB 0.785 19.819 19.000 0.058 0.000 1.282 13 A HN 0.045 nan 8.150 nan 0.000 0.421 14 Y N -0.689 119.640 120.300 0.048 0.000 2.485 14 Y HA 0.677 5.210 4.550 -0.029 0.000 0.345 14 Y C 0.024 175.905 175.900 -0.031 0.000 0.998 14 Y CA -0.518 57.593 58.100 0.018 0.000 1.059 14 Y CB 2.089 40.582 38.460 0.054 0.000 1.234 14 Y HN 0.703 nan 8.280 nan 0.000 0.461 15 I N -0.771 119.832 120.570 0.054 0.000 2.582 15 I HA 0.789 4.942 4.170 -0.028 0.000 0.292 15 I C -0.959 175.080 176.117 -0.131 0.000 1.066 15 I CA -0.704 60.565 61.300 -0.052 0.000 1.053 15 I CB 2.388 40.356 38.000 -0.054 0.000 1.241 15 I HN 0.401 nan 8.210 nan 0.000 0.421 16 T N 5.277 119.668 114.554 -0.271 0.000 2.841 16 T HA 0.492 4.825 4.350 -0.028 0.000 0.285 16 T C -2.767 171.817 174.700 -0.194 0.000 0.991 16 T CA -1.230 60.641 62.100 -0.382 0.000 0.966 16 T CB 1.788 70.013 68.868 -1.071 0.000 0.962 16 T HN 0.487 nan 8.240 nan 0.000 0.438 17 P HA 0.335 nan 4.420 nan 0.000 0.276 17 P C -1.002 176.284 177.300 -0.024 0.000 1.235 17 P CA -0.297 62.774 63.100 -0.049 0.000 0.772 17 P CB 0.818 32.500 31.700 -0.030 0.000 0.871 18 V N 4.417 124.317 119.914 -0.023 0.000 2.588 18 V HA 0.252 4.355 4.120 -0.028 0.000 0.304 18 V C -0.025 176.045 176.094 -0.041 0.000 1.042 18 V CA -0.642 61.633 62.300 -0.042 0.000 0.877 18 V CB 1.956 33.734 31.823 -0.075 0.000 0.996 18 V HN 0.391 nan 8.190 nan 0.000 0.425 19 Q N 3.906 123.686 119.800 -0.034 0.000 2.303 19 Q HA 0.644 4.967 4.340 -0.028 0.000 0.257 19 Q C -0.872 175.120 176.000 -0.014 0.000 0.941 19 Q CA 0.235 56.033 55.803 -0.009 0.000 0.931 19 Q CB 1.490 30.233 28.738 0.009 0.000 1.215 19 Q HN 0.632 nan 8.270 nan 0.000 0.437 20 I N 2.206 122.779 120.570 0.005 0.000 2.436 20 I HA 0.800 4.953 4.170 -0.028 0.000 0.289 20 I C 0.406 176.592 176.117 0.115 0.000 1.010 20 I CA -0.626 60.674 61.300 -0.001 0.000 1.098 20 I CB 1.674 39.601 38.000 -0.122 0.000 1.266 20 I HN 0.712 nan 8.210 nan 0.000 0.434 21 G N 4.147 113.015 108.800 0.114 0.000 2.525 21 G HA2 -0.030 3.913 3.960 -0.028 0.000 0.685 21 G HA3 -0.030 3.913 3.960 -0.028 0.000 0.685 21 G C -0.805 174.142 174.900 0.079 0.000 1.290 21 G CA -0.925 44.266 45.100 0.151 0.000 0.915 21 G HN 0.590 nan 8.290 nan 0.000 0.548 22 T N 2.785 117.373 114.554 0.057 0.000 3.335 22 T HA 0.626 4.959 4.350 -0.028 0.000 0.321 22 T C -2.512 172.199 174.700 0.019 0.000 0.960 22 T CA -0.294 61.826 62.100 0.034 0.000 1.034 22 T CB 2.813 71.700 68.868 0.031 0.000 1.040 22 T HN 0.658 nan 8.240 nan 0.000 0.454 23 P HA 0.388 nan 4.420 nan 0.000 0.277 23 P C -0.356 176.961 177.300 0.028 0.000 1.276 23 P CA -0.584 62.527 63.100 0.019 0.000 0.788 23 P CB 0.470 32.177 31.700 0.012 0.000 1.114 24 A N 0.944 123.783 122.820 0.030 0.000 2.545 24 A HA 0.019 4.322 4.320 -0.028 0.000 0.253 24 A C 0.364 177.972 177.584 0.039 0.000 1.074 24 A CA 0.170 52.229 52.037 0.037 0.000 0.760 24 A CB -0.895 18.123 19.000 0.030 0.000 1.005 24 A HN 0.424 nan 8.150 nan 0.000 0.506 25 Q N 2.315 122.151 119.800 0.061 0.000 2.331 25 Q HA 0.357 4.680 4.340 -0.028 0.000 0.257 25 Q C -0.709 175.326 176.000 0.057 0.000 0.957 25 Q CA -0.223 55.622 55.803 0.069 0.000 0.923 25 Q CB 1.162 29.973 28.738 0.120 0.000 1.212 25 Q HN 0.626 nan 8.270 nan 0.000 0.443 26 T N 3.944 118.517 114.554 0.032 0.000 2.744 26 T HA 0.427 4.760 4.350 -0.028 0.000 0.291 26 T C -0.466 174.238 174.700 0.007 0.000 0.957 26 T CA -0.389 61.718 62.100 0.012 0.000 1.002 26 T CB 0.268 69.139 68.868 0.005 0.000 0.919 26 T HN 0.247 nan 8.240 nan 0.000 0.468 27 L N 3.696 124.914 121.223 -0.007 0.000 2.333 27 L HA 0.423 4.746 4.340 -0.028 0.000 0.269 27 L C 0.434 177.281 176.870 -0.038 0.000 1.010 27 L CA -0.515 54.314 54.840 -0.018 0.000 0.818 27 L CB 1.475 43.524 42.059 -0.018 0.000 1.306 27 L HN 0.563 nan 8.230 nan 0.000 0.430 28 N N 2.670 121.341 118.700 -0.047 0.000 2.415 28 N HA 0.426 5.149 4.740 -0.028 0.000 0.246 28 N C -1.206 174.264 175.510 -0.068 0.000 1.078 28 N CA -0.301 52.713 53.050 -0.060 0.000 0.942 28 N CB 0.554 39.004 38.487 -0.061 0.000 1.140 28 N HN 0.299 nan 8.380 nan 0.000 0.501 29 L N 1.071 122.264 121.223 -0.050 0.000 2.334 29 L HA 0.326 4.649 4.340 -0.028 0.000 0.273 29 L C 0.038 176.913 176.870 0.008 0.000 1.013 29 L CA -0.921 53.893 54.840 -0.043 0.000 0.816 29 L CB 1.617 43.673 42.059 -0.004 0.000 1.278 29 L HN 0.410 nan 8.230 nan 0.000 0.431 30 D N 2.516 122.911 120.400 -0.009 0.000 2.402 30 D HA 0.143 4.766 4.640 -0.028 0.000 0.235 30 D C -0.361 176.017 176.300 0.131 0.000 1.226 30 D CA -0.011 54.015 54.000 0.044 0.000 0.918 30 D CB 0.042 40.851 40.800 0.014 0.000 1.043 30 D HN 0.145 nan 8.370 nan 0.000 0.506 31 F N 2.422 122.253 119.950 -0.199 0.000 2.557 31 F HA 0.007 4.517 4.527 -0.028 0.000 0.384 31 F C 1.134 176.828 175.800 -0.177 0.000 1.057 31 F CA -0.354 57.462 58.000 -0.307 0.000 1.169 31 F CB 0.649 39.267 39.000 -0.636 0.000 1.070 31 F HN 0.207 nan 8.300 nan 0.000 0.554 32 D N 3.199 123.594 120.400 -0.009 0.000 2.454 32 D HA 0.091 4.714 4.640 -0.028 0.000 0.247 32 D C 0.701 177.058 176.300 0.094 0.000 1.129 32 D CA -0.478 53.571 54.000 0.082 0.000 0.877 32 D CB 1.122 41.990 40.800 0.113 0.000 1.082 32 D HN 0.515 nan 8.370 nan 0.000 0.537 33 T N -0.101 114.525 114.554 0.119 0.000 3.194 33 T HA 0.208 4.541 4.350 -0.028 0.000 0.251 33 T C 1.292 176.246 174.700 0.425 0.000 1.132 33 T CA 0.003 62.206 62.100 0.173 0.000 1.028 33 T CB 0.242 69.106 68.868 -0.007 0.000 0.976 33 T HN 0.293 nan 8.240 nan 0.000 0.535 34 G N 0.933 109.962 108.800 0.382 0.000 3.774 34 G HA2 0.475 4.418 3.960 -0.028 0.000 0.287 34 G HA3 0.475 4.418 3.960 -0.028 0.000 0.287 34 G C 0.025 175.253 174.900 0.547 0.000 1.030 34 G CA -0.051 45.352 45.100 0.506 0.000 0.824 34 G HN 0.717 nan 8.290 nan 0.000 0.518 35 S N -1.815 114.136 115.700 0.419 0.000 2.607 35 S HA 0.660 5.113 4.470 -0.028 0.000 0.273 35 S C -0.109 174.634 174.600 0.238 0.000 1.148 35 S CA -0.404 58.016 58.200 0.367 0.000 0.833 35 S CB 1.926 65.408 63.200 0.471 0.000 1.130 35 S HN -0.063 nan 8.310 nan 0.000 0.470 36 S N 0.246 116.058 115.700 0.187 0.000 2.846 36 S HA 0.375 4.828 4.470 -0.028 0.000 0.249 36 S C -1.343 173.303 174.600 0.076 0.000 1.028 36 S CA -0.375 57.895 58.200 0.116 0.000 1.043 36 S CB -0.045 63.215 63.200 0.101 0.000 0.990 36 S HN 0.728 nan 8.310 nan 0.000 0.564 37 D N 1.511 121.968 120.400 0.096 0.000 2.391 37 D HA 0.312 4.936 4.640 -0.028 0.000 0.245 37 D C -0.804 175.492 176.300 -0.008 0.000 1.069 37 D CA -0.306 53.724 54.000 0.050 0.000 0.831 37 D CB 1.360 42.218 40.800 0.096 0.000 1.204 37 D HN 0.086 nan 8.370 nan 0.000 0.503 38 L N 5.011 126.168 121.223 -0.110 0.000 2.401 38 L HA 0.319 4.642 4.340 -0.028 0.000 0.283 38 L C -0.816 175.921 176.870 -0.221 0.000 1.151 38 L CA -0.385 54.338 54.840 -0.195 0.000 0.942 38 L CB -0.249 41.693 42.059 -0.194 0.000 1.283 38 L HN 0.439 nan 8.230 nan 0.000 0.442 39 W N 5.497 126.574 121.300 -0.372 0.000 2.962 39 W HA 0.739 5.382 4.660 -0.028 0.000 0.341 39 W C -1.828 174.555 176.519 -0.227 0.000 1.155 39 W CA -1.044 56.024 57.345 -0.461 0.000 1.165 39 W CB 1.126 30.085 29.460 -0.835 0.000 1.435 39 W HN 0.141 nan 8.180 nan 0.000 0.546 40 V N -0.837 119.188 119.914 0.184 0.000 3.048 40 V HA 0.547 4.650 4.120 -0.028 0.000 0.303 40 V C -1.088 175.239 176.094 0.389 0.000 1.214 40 V CA -1.214 61.165 62.300 0.132 0.000 0.984 40 V CB 1.752 33.572 31.823 -0.004 0.000 1.054 40 V HN 0.519 nan 8.190 nan 0.000 0.430 41 F N 2.754 122.838 119.950 0.223 0.000 2.506 41 F HA 0.673 5.183 4.527 -0.028 0.000 0.351 41 F C 1.199 177.132 175.800 0.222 0.000 1.136 41 F CA 1.539 59.690 58.000 0.253 0.000 1.298 41 F CB 1.473 40.579 39.000 0.177 0.000 1.145 41 F HN 1.065 nan 8.300 nan 0.000 0.593 42 S N -0.288 115.617 115.700 0.341 0.000 2.790 42 S HA 0.260 4.713 4.470 -0.028 0.000 0.292 42 S C 0.507 175.204 174.600 0.162 0.000 1.197 42 S CA -0.139 58.213 58.200 0.253 0.000 0.851 42 S CB 1.047 64.405 63.200 0.263 0.000 1.217 42 S HN 0.454 nan 8.310 nan 0.000 0.526 43 S N -0.089 115.656 115.700 0.076 0.000 2.469 43 S HA -0.050 4.403 4.470 -0.028 0.000 0.238 43 S C 1.003 175.636 174.600 0.055 0.000 0.998 43 S CA 1.619 59.835 58.200 0.027 0.000 0.957 43 S CB -0.693 62.468 63.200 -0.065 0.000 0.764 43 S HN 0.668 nan 8.310 nan 0.000 0.514 44 E N -0.023 120.230 120.200 0.089 0.000 2.389 44 E HA 0.104 4.437 4.350 -0.028 0.000 0.199 44 E C 0.180 176.826 176.600 0.077 0.000 0.978 44 E CA -0.054 56.400 56.400 0.090 0.000 0.912 44 E CB 0.117 29.894 29.700 0.128 0.000 0.907 44 E HN 0.285 nan 8.360 nan 0.000 0.494 45 T N 2.630 117.240 114.554 0.093 0.000 2.933 45 T HA -0.020 4.313 4.350 -0.028 0.000 0.306 45 T C 0.243 174.986 174.700 0.072 0.000 1.045 45 T CA 0.359 62.501 62.100 0.070 0.000 1.143 45 T CB 0.620 69.557 68.868 0.115 0.000 1.003 45 T HN 0.003 nan 8.240 nan 0.000 0.540 46 T N 3.480 118.059 114.554 0.043 0.000 2.831 46 T HA 0.166 4.499 4.350 -0.028 0.000 0.291 46 T C 1.523 176.270 174.700 0.080 0.000 0.981 46 T CA -0.075 62.053 62.100 0.046 0.000 1.174 46 T CB 0.384 69.267 68.868 0.025 0.000 0.929 46 T HN 0.709 nan 8.240 nan 0.000 0.532 47 A N 3.384 126.247 122.820 0.071 0.000 2.259 47 A HA 0.005 4.308 4.320 -0.028 0.000 0.212 47 A C 2.280 179.909 177.584 0.076 0.000 1.178 47 A CA 0.757 52.840 52.037 0.078 0.000 0.734 47 A CB -0.289 18.745 19.000 0.056 0.000 0.774 47 A HN 0.672 nan 8.150 nan 0.000 0.481 48 S N -0.747 114.996 115.700 0.071 0.000 2.548 48 S HA 0.056 4.509 4.470 -0.028 0.000 0.215 48 S C 0.837 175.492 174.600 0.092 0.000 0.976 48 S CA 0.241 58.480 58.200 0.066 0.000 0.908 48 S CB 0.038 63.266 63.200 0.047 0.000 0.781 48 S HN 0.748 nan 8.310 nan 0.000 0.519 49 E N 0.553 120.829 120.200 0.126 0.000 2.734 49 E HA 0.222 4.555 4.350 -0.028 0.000 0.211 49 E C -1.064 175.734 176.600 0.331 0.000 0.991 49 E CA -0.017 56.498 56.400 0.192 0.000 1.065 49 E CB 1.262 31.055 29.700 0.155 0.000 1.047 49 E HN 0.048 nan 8.360 nan 0.000 0.470 50 V N 1.703 121.771 119.914 0.257 0.000 2.407 50 V HA 0.251 4.354 4.120 -0.028 0.000 0.291 50 V C -0.723 175.439 176.094 0.114 0.000 1.018 50 V CA -0.601 61.855 62.300 0.260 0.000 0.842 50 V CB 1.795 33.765 31.823 0.245 0.000 0.996 50 V HN 0.100 nan 8.190 nan 0.000 0.426 51 D N 3.658 124.085 120.400 0.045 0.000 2.517 51 D HA 0.474 5.097 4.640 -0.028 0.000 0.263 51 D C 0.788 177.063 176.300 -0.041 0.000 1.233 51 D CA 0.806 54.814 54.000 0.012 0.000 0.849 51 D CB 1.121 41.941 40.800 0.033 0.000 1.261 51 D HN 0.817 nan 8.370 nan 0.000 0.516 52 G N 2.334 111.105 108.800 -0.049 0.000 2.213 52 G HA2 -0.276 3.667 3.960 -0.028 0.000 0.236 52 G HA3 -0.276 3.667 3.960 -0.028 0.000 0.236 52 G C 0.523 175.359 174.900 -0.108 0.000 0.991 52 G CA -0.202 44.860 45.100 -0.063 0.000 0.629 52 G HN 0.441 nan 8.290 nan 0.000 0.517 53 Q N 1.229 120.915 119.800 -0.190 0.000 2.421 53 Q HA 0.555 4.878 4.340 -0.028 0.000 0.255 53 Q C 0.541 176.457 176.000 -0.139 0.000 1.013 53 Q CA 0.729 56.364 55.803 -0.280 0.000 0.895 53 Q CB 0.635 28.951 28.738 -0.705 0.000 1.271 53 Q HN 0.229 nan 8.270 nan 0.000 0.460 54 T N 1.990 116.484 114.554 -0.100 0.000 2.869 54 T HA 0.429 4.762 4.350 -0.028 0.000 0.295 54 T C -0.162 174.562 174.700 0.040 0.000 0.987 54 T CA -0.276 61.811 62.100 -0.021 0.000 1.109 54 T CB 0.300 69.160 68.868 -0.013 0.000 0.932 54 T HN 0.304 nan 8.240 nan 0.000 0.518 55 I N 2.394 123.012 120.570 0.080 0.000 2.525 55 I HA 0.382 4.535 4.170 -0.028 0.000 0.301 55 I C -0.693 175.520 176.117 0.160 0.000 0.992 55 I CA -1.014 60.379 61.300 0.155 0.000 1.162 55 I CB 1.410 39.489 38.000 0.132 0.000 1.332 55 I HN 0.637 nan 8.210 nan 0.000 0.458 56 Y N 4.574 124.909 120.300 0.057 0.000 2.335 56 Y HA 0.451 4.984 4.550 -0.028 0.000 0.339 56 Y C -0.582 175.301 175.900 -0.028 0.000 0.987 56 Y CA -0.465 57.638 58.100 0.005 0.000 1.140 56 Y CB 1.026 39.486 38.460 -0.000 0.000 1.173 56 Y HN 0.492 nan 8.280 nan 0.000 0.486 57 T N 9.361 123.587 114.554 -0.546 0.000 2.929 57 T HA 0.224 4.557 4.350 -0.028 0.000 0.331 57 T C -2.230 172.021 174.700 -0.749 0.000 1.120 57 T CA -1.341 60.468 62.100 -0.485 0.000 0.973 57 T CB 1.083 69.813 68.868 -0.230 0.000 1.036 57 T HN 0.556 nan 8.240 nan 0.000 0.502 58 P HA -0.042 nan 4.420 nan 0.000 0.231 58 P C 1.779 178.826 177.300 -0.421 0.000 1.168 58 P CA 0.300 62.852 63.100 -0.914 0.000 0.779 58 P CB 0.135 31.162 31.700 -1.121 0.000 0.844 59 S N 0.892 116.414 115.700 -0.298 0.000 2.383 59 S HA -0.180 4.273 4.470 -0.028 0.000 0.229 59 S C 1.558 176.089 174.600 -0.116 0.000 1.030 59 S CA 1.156 59.267 58.200 -0.149 0.000 1.002 59 S CB -0.979 62.167 63.200 -0.091 0.000 0.829 59 S HN 0.215 nan 8.310 nan 0.000 0.467 60 K N 0.891 121.204 120.400 -0.145 0.000 2.404 60 K HA 0.293 4.596 4.320 -0.028 0.000 0.194 60 K C 0.311 176.863 176.600 -0.080 0.000 1.023 60 K CA 0.042 56.270 56.287 -0.099 0.000 1.094 60 K CB 0.300 32.746 32.500 -0.091 0.000 0.841 60 K HN 0.248 nan 8.250 nan 0.000 0.523 61 S N 1.747 117.389 115.700 -0.095 0.000 2.437 61 S HA 0.088 4.541 4.470 -0.028 0.000 0.305 61 S C 0.457 175.054 174.600 -0.006 0.000 1.109 61 S CA -0.783 57.399 58.200 -0.030 0.000 1.099 61 S CB 0.980 64.180 63.200 0.000 0.000 1.004 61 S HN 0.319 nan 8.310 nan 0.000 0.475 62 T N 2.509 117.070 114.554 0.010 0.000 3.624 62 T HA 0.553 4.886 4.350 -0.028 0.000 0.231 62 T C 0.438 175.158 174.700 0.034 0.000 0.865 62 T CA 0.168 62.279 62.100 0.019 0.000 0.926 62 T CB -1.378 67.499 68.868 0.014 0.000 1.189 62 T HN 1.663 nan 8.240 nan 0.000 0.640 63 A N -0.062 122.817 122.820 0.098 0.000 2.429 63 A HA 0.124 4.427 4.320 -0.028 0.000 0.684 63 A C -0.245 177.460 177.584 0.201 0.000 0.143 63 A CA -0.071 52.059 52.037 0.156 0.000 0.046 63 A CB -1.535 17.517 19.000 0.088 0.000 3.961 63 A HN 0.894 nan 8.150 nan 0.000 0.546 64 K N 2.324 122.883 120.400 0.266 0.000 2.501 64 K HA 0.705 5.008 4.320 -0.028 0.000 0.252 64 K C -0.112 176.610 176.600 0.202 0.000 0.934 64 K CA -0.746 55.681 56.287 0.232 0.000 0.797 64 K CB 1.370 33.936 32.500 0.110 0.000 1.270 64 K HN 1.052 nan 8.250 nan 0.000 0.431 65 L N 3.864 125.104 121.223 0.028 0.000 2.615 65 L HA -0.048 4.275 4.340 -0.028 0.000 0.284 65 L C -0.323 176.446 176.870 -0.168 0.000 1.237 65 L CA 0.072 54.711 54.840 -0.334 0.000 0.905 65 L CB 0.216 42.118 42.059 -0.262 0.000 1.149 65 L HN 0.570 nan 8.230 nan 0.000 0.499 66 L N 5.356 126.459 121.223 -0.200 0.000 2.328 66 L HA 0.139 4.462 4.340 -0.028 0.000 0.280 66 L C 0.408 177.219 176.870 -0.097 0.000 1.111 66 L CA 0.051 54.834 54.840 -0.094 0.000 0.909 66 L CB 0.380 42.407 42.059 -0.054 0.000 1.277 66 L HN 0.623 nan 8.230 nan 0.000 0.433 67 S N 1.982 117.635 115.700 -0.077 0.000 2.516 67 S HA 0.518 4.971 4.470 -0.028 0.000 0.282 67 S C 1.225 175.796 174.600 -0.048 0.000 1.286 67 S CA 0.070 58.228 58.200 -0.070 0.000 1.066 67 S CB 0.856 64.028 63.200 -0.047 0.000 0.884 67 S HN 1.187 nan 8.310 nan 0.000 0.491 68 G N 2.049 110.821 108.800 -0.046 0.000 2.279 68 G HA2 -0.067 3.876 3.960 -0.028 0.000 0.223 68 G HA3 -0.067 3.876 3.960 -0.028 0.000 0.223 68 G C 0.331 175.218 174.900 -0.021 0.000 1.015 68 G CA -0.115 44.968 45.100 -0.029 0.000 0.621 68 G HN 1.679 nan 8.290 nan 0.000 0.506 69 A N -0.052 122.755 122.820 -0.021 0.000 2.407 69 A HA 0.724 5.027 4.320 -0.028 0.000 0.248 69 A C 0.399 178.004 177.584 0.035 0.000 1.082 69 A CA 1.516 53.556 52.037 0.006 0.000 0.785 69 A CB 0.798 19.803 19.000 0.008 0.000 1.020 69 A HN 1.173 nan 8.150 nan 0.000 0.489 70 T N 2.696 117.294 114.554 0.074 0.000 2.932 70 T HA 0.612 4.945 4.350 -0.028 0.000 0.318 70 T C -1.563 173.238 174.700 0.167 0.000 1.265 70 T CA -0.402 61.749 62.100 0.085 0.000 1.036 70 T CB 0.709 69.576 68.868 -0.002 0.000 1.209 70 T HN 0.976 nan 8.240 nan 0.000 0.484 71 W N 1.603 122.868 121.300 -0.059 0.000 2.962 71 W HA 0.843 5.486 4.660 -0.028 0.000 0.341 71 W C -1.385 175.070 176.519 -0.107 0.000 1.155 71 W CA -1.166 56.136 57.345 -0.073 0.000 1.165 71 W CB 0.989 30.411 29.460 -0.064 0.000 1.435 71 W HN 0.735 nan 8.180 nan 0.000 0.546 72 S N 1.870 117.552 115.700 -0.030 0.000 2.566 72 S HA 0.711 5.164 4.470 -0.028 0.000 0.273 72 S C -1.370 173.197 174.600 -0.055 0.000 1.157 72 S CA -0.556 57.502 58.200 -0.236 0.000 0.938 72 S CB 0.673 63.745 63.200 -0.213 0.000 1.087 72 S HN 0.460 nan 8.310 nan 0.000 0.474 73 I N 1.787 122.297 120.570 -0.099 0.000 2.785 73 I HA 0.663 4.816 4.170 -0.028 0.000 0.302 73 I C -0.067 175.930 176.117 -0.200 0.000 1.069 73 I CA -0.807 60.407 61.300 -0.144 0.000 1.045 73 I CB 2.324 40.197 38.000 -0.211 0.000 1.236 73 I HN 0.426 nan 8.210 nan 0.000 0.429 74 S N 2.560 118.126 115.700 -0.222 0.000 2.454 74 S HA 0.644 5.097 4.470 -0.028 0.000 0.306 74 S C -1.081 173.402 174.600 -0.195 0.000 1.100 74 S CA -0.390 57.734 58.200 -0.126 0.000 1.087 74 S CB 0.613 63.791 63.200 -0.037 0.000 1.019 74 S HN 0.407 nan 8.310 nan 0.000 0.480 75 Y N 0.335 120.738 120.300 0.171 0.000 2.568 75 Y HA 0.451 4.985 4.550 -0.028 0.000 0.327 75 Y C 1.694 177.654 175.900 0.101 0.000 1.163 75 Y CA -0.680 57.526 58.100 0.178 0.000 1.219 75 Y CB 0.786 39.388 38.460 0.236 0.000 1.308 75 Y HN 0.745 nan 8.280 nan 0.000 0.503 76 G N -0.017 108.942 108.800 0.265 0.000 2.450 76 G HA2 -0.304 3.639 3.960 -0.028 0.000 0.220 76 G HA3 -0.304 3.639 3.960 -0.028 0.000 0.220 76 G C 0.907 175.847 174.900 0.066 0.000 1.130 76 G CA 1.312 46.480 45.100 0.114 0.000 0.760 76 G HN 0.848 nan 8.290 nan 0.000 0.557 77 D N -1.270 119.192 120.400 0.105 0.000 2.371 77 D HA 0.253 4.876 4.640 -0.028 0.000 0.221 77 D C 1.742 178.068 176.300 0.043 0.000 0.986 77 D CA 0.981 55.008 54.000 0.044 0.000 0.899 77 D CB -0.334 40.473 40.800 0.012 0.000 0.902 77 D HN 0.471 nan 8.370 nan 0.000 0.530 78 G N -0.900 107.956 108.800 0.092 0.000 2.157 78 G HA2 -0.293 3.650 3.960 -0.028 0.000 0.239 78 G HA3 -0.293 3.650 3.960 -0.028 0.000 0.239 78 G C 0.527 175.489 174.900 0.102 0.000 0.982 78 G CA 0.194 45.339 45.100 0.075 0.000 0.650 78 G HN 0.456 nan 8.290 nan 0.000 0.527 79 S N -0.855 114.950 115.700 0.174 0.000 2.612 79 S HA 0.689 5.142 4.470 -0.028 0.000 0.253 79 S C 0.576 175.440 174.600 0.440 0.000 1.346 79 S CA 1.096 59.455 58.200 0.264 0.000 0.976 79 S CB 1.164 64.614 63.200 0.417 0.000 0.949 79 S HN 1.568 nan 8.310 nan 0.000 0.584 80 S N -0.711 114.922 115.700 -0.111 0.000 2.744 80 S HA 0.454 4.907 4.470 -0.028 0.000 0.284 80 S C -1.860 172.148 174.600 -0.988 0.000 0.979 80 S CA -0.135 57.725 58.200 -0.567 0.000 0.870 80 S CB 0.437 63.037 63.200 -1.001 0.000 1.094 80 S HN 1.285 nan 8.310 nan 0.000 0.458 81 S N 1.506 116.322 115.700 -1.473 0.000 2.556 81 S HA 0.887 5.340 4.470 -0.028 0.000 0.280 81 S C -0.172 173.545 174.600 -1.472 0.000 1.141 81 S CA 0.325 57.445 58.200 -1.799 0.000 0.883 81 S CB 0.877 63.547 63.200 -0.883 0.000 1.103 81 S HN 2.120 nan 8.310 nan 0.000 0.453 82 G N 2.081 109.894 108.800 -1.645 0.000 2.435 82 G HA2 0.491 4.434 3.960 -0.028 0.000 0.228 82 G HA3 0.491 4.434 3.960 -0.028 0.000 0.228 82 G C -1.686 173.147 174.900 -0.112 0.000 1.198 82 G CA 0.061 44.872 45.100 -0.482 0.000 0.948 82 G HN 1.089 nan 8.290 nan 0.000 0.487 83 D N -0.976 119.535 120.400 0.184 0.000 2.423 83 D HA 0.552 5.175 4.640 -0.028 0.000 0.255 83 D C 0.048 176.559 176.300 0.350 0.000 1.174 83 D CA -0.520 53.613 54.000 0.222 0.000 1.008 83 D CB 1.542 42.382 40.800 0.066 0.000 1.101 83 D HN 0.557 nan 8.370 nan 0.000 0.516 84 V N -0.477 119.514 119.914 0.129 0.000 2.789 84 V HA 0.441 4.544 4.120 -0.028 0.000 0.311 84 V C -1.117 174.929 176.094 -0.079 0.000 1.073 84 V CA -0.902 61.466 62.300 0.113 0.000 0.921 84 V CB 1.025 32.898 31.823 0.082 0.000 1.009 84 V HN 0.586 nan 8.190 nan 0.000 0.426 85 Y N 0.335 120.685 120.300 0.085 0.000 2.602 85 Y HA 0.705 5.238 4.550 -0.028 0.000 0.342 85 Y C 0.465 176.394 175.900 0.049 0.000 1.029 85 Y CA -0.758 57.397 58.100 0.091 0.000 1.080 85 Y CB 2.565 41.127 38.460 0.171 0.000 1.284 85 Y HN 0.526 nan 8.280 nan 0.000 0.485 86 T N 1.639 116.333 114.554 0.234 0.000 2.807 86 T HA 0.398 4.731 4.350 -0.028 0.000 0.279 86 T C -1.563 173.220 174.700 0.137 0.000 0.993 86 T CA -0.470 61.705 62.100 0.125 0.000 0.970 86 T CB 0.787 69.701 68.868 0.076 0.000 0.950 86 T HN 0.511 nan 8.240 nan 0.000 0.441 87 D N 0.778 121.231 120.400 0.087 0.000 2.599 87 D HA 0.336 4.959 4.640 -0.028 0.000 0.252 87 D C -0.765 175.561 176.300 0.044 0.000 1.232 87 D CA -0.313 53.737 54.000 0.083 0.000 0.819 87 D CB 2.333 43.201 40.800 0.113 0.000 1.401 87 D HN 0.323 nan 8.370 nan 0.000 0.429 88 T N 0.665 115.248 114.554 0.048 0.000 2.814 88 T HA 0.424 4.757 4.350 -0.028 0.000 0.297 88 T C -0.140 174.580 174.700 0.033 0.000 0.956 88 T CA -0.192 61.928 62.100 0.035 0.000 1.123 88 T CB 0.687 69.576 68.868 0.035 0.000 0.902 88 T HN 0.060 nan 8.240 nan 0.000 0.528 89 V N 3.301 123.247 119.914 0.053 0.000 2.487 89 V HA 0.491 4.594 4.120 -0.028 0.000 0.298 89 V C -0.010 176.163 176.094 0.130 0.000 1.028 89 V CA -0.643 61.692 62.300 0.058 0.000 0.860 89 V CB 2.198 34.059 31.823 0.063 0.000 0.991 89 V HN 0.867 nan 8.190 nan 0.000 0.427 90 S N 3.215 118.947 115.700 0.052 0.000 2.472 90 S HA 0.747 5.200 4.470 -0.028 0.000 0.303 90 S C -0.708 173.887 174.600 -0.008 0.000 1.099 90 S CA -0.449 57.794 58.200 0.070 0.000 1.077 90 S CB 1.690 64.916 63.200 0.044 0.000 1.031 90 S HN 0.470 nan 8.310 nan 0.000 0.487 91 V N 3.086 123.007 119.914 0.011 0.000 2.380 91 V HA 0.569 4.672 4.120 -0.028 0.000 0.286 91 V C 0.780 176.923 176.094 0.082 0.000 1.015 91 V CA -0.078 62.191 62.300 -0.052 0.000 0.834 91 V CB 0.667 32.284 31.823 -0.344 0.000 1.009 91 V HN 1.204 nan 8.190 nan 0.000 0.428 92 G N 3.540 112.398 108.800 0.098 0.000 2.221 92 G HA2 0.047 3.990 3.960 -0.028 0.000 0.265 92 G HA3 0.047 3.990 3.960 -0.028 0.000 0.265 92 G C 1.171 176.144 174.900 0.123 0.000 1.041 92 G CA 0.705 45.886 45.100 0.135 0.000 0.807 92 G HN 2.259 nan 8.290 nan 0.000 0.502 93 G N -1.940 106.914 108.800 0.089 0.000 2.179 93 G HA2 -0.064 3.879 3.960 -0.028 0.000 0.260 93 G HA3 -0.064 3.879 3.960 -0.028 0.000 0.260 93 G C 0.519 175.465 174.900 0.077 0.000 0.977 93 G CA 0.710 45.855 45.100 0.074 0.000 0.641 93 G HN 1.983 nan 8.290 nan 0.000 0.533 94 L N 2.598 123.883 121.223 0.104 0.000 2.261 94 L HA 0.728 5.051 4.340 -0.028 0.000 0.289 94 L C 0.181 177.107 176.870 0.092 0.000 1.059 94 L CA -0.053 54.837 54.840 0.085 0.000 0.816 94 L CB 1.158 43.272 42.059 0.092 0.000 1.191 94 L HN 0.052 nan 8.230 nan 0.000 0.431 95 T N 4.649 119.221 114.554 0.030 0.000 2.795 95 T HA 0.536 4.869 4.350 -0.028 0.000 0.282 95 T C -0.557 174.113 174.700 -0.050 0.000 0.980 95 T CA -0.326 61.790 62.100 0.028 0.000 1.012 95 T CB 1.335 70.213 68.868 0.017 0.000 0.936 95 T HN 0.354 nan 8.240 nan 0.000 0.457 96 V N 4.090 123.978 119.914 -0.043 0.000 2.407 96 V HA 0.374 4.477 4.120 -0.028 0.000 0.291 96 V C 0.371 176.430 176.094 -0.057 0.000 1.018 96 V CA -0.704 61.505 62.300 -0.153 0.000 0.842 96 V CB 1.861 33.433 31.823 -0.417 0.000 0.996 96 V HN 0.933 nan 8.190 nan 0.000 0.426 97 T N 3.182 117.699 114.554 -0.062 0.000 2.882 97 T HA 0.534 4.867 4.350 -0.028 0.000 0.287 97 T C 0.882 175.562 174.700 -0.032 0.000 0.992 97 T CA 0.701 62.784 62.100 -0.029 0.000 1.076 97 T CB 1.282 70.136 68.868 -0.023 0.000 0.961 97 T HN 1.384 nan 8.240 nan 0.000 0.490 98 G N 2.290 111.085 108.800 -0.008 0.000 2.272 98 G HA2 -0.217 3.726 3.960 -0.028 0.000 0.280 98 G HA3 -0.217 3.726 3.960 -0.028 0.000 0.280 98 G C -0.108 174.785 174.900 -0.013 0.000 1.067 98 G CA 0.226 45.324 45.100 -0.004 0.000 0.902 98 G HN 0.772 nan 8.290 nan 0.000 0.500 99 Q N 0.174 119.969 119.800 -0.007 0.000 2.259 99 Q HA 0.707 5.030 4.340 -0.028 0.000 0.249 99 Q C 0.440 176.436 176.000 -0.007 0.000 0.914 99 Q CA 0.232 56.029 55.803 -0.011 0.000 0.904 99 Q CB 1.174 29.925 28.738 0.021 0.000 1.213 99 Q HN 1.260 nan 8.270 nan 0.000 0.428 100 A N 4.149 126.958 122.820 -0.018 0.000 2.438 100 A HA 0.457 4.760 4.320 -0.028 0.000 0.280 100 A C -0.799 176.748 177.584 -0.060 0.000 1.160 100 A CA -0.456 51.568 52.037 -0.022 0.000 0.821 100 A CB 0.021 19.004 19.000 -0.029 0.000 1.101 100 A HN 0.550 nan 8.150 nan 0.000 0.515 101 V N 4.402 124.286 119.914 -0.051 0.000 2.357 101 V HA 0.210 4.313 4.120 -0.028 0.000 0.284 101 V C -0.038 176.017 176.094 -0.066 0.000 1.018 101 V CA -0.467 61.754 62.300 -0.132 0.000 0.841 101 V CB 1.301 32.981 31.823 -0.239 0.000 0.991 101 V HN 0.943 nan 8.190 nan 0.000 0.437 102 E N 2.906 122.992 120.200 -0.191 0.000 2.046 102 E HA 0.277 4.610 4.350 -0.028 0.000 0.279 102 E C -0.089 176.491 176.600 -0.033 0.000 0.989 102 E CA -0.117 56.078 56.400 -0.342 0.000 0.798 102 E CB 1.303 30.352 29.700 -1.086 0.000 1.086 102 E HN 0.585 nan 8.360 nan 0.000 0.399 103 S N 2.802 118.698 115.700 0.326 0.000 2.439 103 S HA 0.411 4.864 4.470 -0.028 0.000 0.282 103 S C 0.045 174.981 174.600 0.561 0.000 1.170 103 S CA -0.739 57.726 58.200 0.442 0.000 1.054 103 S CB 0.541 64.043 63.200 0.503 0.000 0.956 103 S HN 0.528 nan 8.310 nan 0.000 0.490 104 A N 4.891 127.988 122.820 0.463 0.000 2.409 104 A HA 0.384 4.687 4.320 -0.028 0.000 0.267 104 A C 0.929 178.553 177.584 0.067 0.000 1.127 104 A CA -0.404 51.788 52.037 0.257 0.000 0.795 104 A CB 0.252 19.276 19.000 0.040 0.000 1.061 104 A HN 1.011 nan 8.150 nan 0.000 0.502 105 K N 0.793 121.157 120.400 -0.060 0.000 2.284 105 K HA 0.086 4.389 4.320 -0.028 0.000 0.198 105 K C 0.355 176.885 176.600 -0.116 0.000 1.048 105 K CA 0.939 57.187 56.287 -0.064 0.000 0.987 105 K CB 0.205 32.657 32.500 -0.081 0.000 0.800 105 K HN 0.620 nan 8.250 nan 0.000 0.486 106 K N 0.969 121.238 120.400 -0.218 0.000 2.443 106 K HA 0.313 4.616 4.320 -0.028 0.000 0.252 106 K C -1.516 174.919 176.600 -0.274 0.000 0.933 106 K CA -0.674 55.489 56.287 -0.207 0.000 0.792 106 K CB 2.411 34.784 32.500 -0.212 0.000 1.185 106 K HN -0.129 nan 8.250 nan 0.000 0.425 107 V N -0.863 118.955 119.914 -0.160 0.000 2.925 107 V HA 0.505 4.608 4.120 -0.028 0.000 0.311 107 V C -0.121 176.037 176.094 0.107 0.000 1.104 107 V CA -0.864 61.388 62.300 -0.080 0.000 0.954 107 V CB 1.845 33.581 31.823 -0.144 0.000 1.022 107 V HN 0.675 nan 8.190 nan 0.000 0.427 108 S N 2.182 118.033 115.700 0.251 0.000 2.563 108 S HA 0.161 4.614 4.470 -0.028 0.000 0.284 108 S C 1.598 176.321 174.600 0.205 0.000 1.331 108 S CA 0.394 58.723 58.200 0.215 0.000 1.047 108 S CB 0.941 64.261 63.200 0.201 0.000 0.859 108 S HN 1.131 nan 8.310 nan 0.000 0.514 109 S N 2.876 118.644 115.700 0.113 0.000 2.393 109 S HA -0.226 4.227 4.470 -0.028 0.000 0.234 109 S C 2.259 176.898 174.600 0.065 0.000 1.064 109 S CA 1.905 60.155 58.200 0.083 0.000 1.088 109 S CB -0.805 62.416 63.200 0.036 0.000 0.939 109 S HN 0.824 nan 8.310 nan 0.000 0.448 110 S N 0.667 116.350 115.700 -0.029 0.000 2.353 110 S HA -0.125 4.328 4.470 -0.028 0.000 0.222 110 S C 1.607 176.158 174.600 -0.081 0.000 1.035 110 S CA 1.425 59.532 58.200 -0.155 0.000 1.025 110 S CB -0.532 62.431 63.200 -0.397 0.000 0.902 110 S HN 0.425 nan 8.310 nan 0.000 0.440 111 F N 1.776 121.868 119.950 0.237 0.000 2.259 111 F HA 0.068 4.578 4.527 -0.029 0.000 0.298 111 F C 2.836 178.878 175.800 0.403 0.000 1.088 111 F CA 1.333 59.560 58.000 0.379 0.000 1.358 111 F CB -1.271 38.075 39.000 0.576 0.000 1.040 111 F HN 0.205 nan 8.300 nan 0.000 0.505 112 T N -0.662 114.188 114.554 0.493 0.000 2.904 112 T HA -0.188 4.145 4.350 -0.028 0.000 0.267 112 T C 1.627 176.435 174.700 0.179 0.000 1.059 112 T CA 1.326 63.645 62.100 0.366 0.000 1.137 112 T CB -0.366 68.672 68.868 0.282 0.000 0.879 112 T HN 0.446 nan 8.240 nan 0.000 0.467 113 E N 1.093 121.370 120.200 0.129 0.000 2.463 113 E HA -0.032 4.301 4.350 -0.028 0.000 0.191 113 E C -0.318 176.307 176.600 0.041 0.000 1.083 113 E CA 0.174 56.610 56.400 0.060 0.000 0.872 113 E CB 0.145 29.864 29.700 0.032 0.000 0.966 113 E HN 0.198 nan 8.360 nan 0.000 0.491 114 D N 0.812 121.253 120.400 0.069 0.000 2.438 114 D HA 0.048 4.671 4.640 -0.028 0.000 0.257 114 D C -0.003 176.285 176.300 -0.020 0.000 1.148 114 D CA -0.110 53.915 54.000 0.041 0.000 0.902 114 D CB 1.725 42.585 40.800 0.099 0.000 1.062 114 D HN 0.032 nan 8.370 nan 0.000 0.518 115 S N 1.112 116.785 115.700 -0.045 0.000 2.368 115 S HA -0.159 4.294 4.470 -0.028 0.000 0.225 115 S C 2.045 176.586 174.600 -0.098 0.000 1.030 115 S CA 2.094 60.245 58.200 -0.082 0.000 0.999 115 S CB 0.198 63.364 63.200 -0.057 0.000 0.844 115 S HN 0.622 nan 8.310 nan 0.000 0.459 116 T N -0.282 114.230 114.554 -0.070 0.000 2.951 116 T HA 0.210 4.543 4.350 -0.028 0.000 0.268 116 T C 0.827 175.483 174.700 -0.073 0.000 1.073 116 T CA 0.427 62.486 62.100 -0.068 0.000 1.134 116 T CB -0.398 68.436 68.868 -0.057 0.000 0.884 116 T HN 0.342 nan 8.240 nan 0.000 0.479 117 I N 2.196 122.727 120.570 -0.064 0.000 2.353 117 I HA 0.287 4.440 4.170 -0.028 0.000 0.293 117 I C 0.166 176.214 176.117 -0.115 0.000 0.992 117 I CA -0.626 60.641 61.300 -0.055 0.000 1.268 117 I CB 1.558 39.571 38.000 0.023 0.000 1.387 117 I HN -0.039 nan 8.210 nan 0.000 0.478 118 D N 4.351 124.689 120.400 -0.104 0.000 2.398 118 D HA 0.302 4.925 4.640 -0.028 0.000 0.210 118 D C 0.605 176.901 176.300 -0.006 0.000 1.094 118 D CA 0.378 54.334 54.000 -0.072 0.000 0.839 118 D CB 1.270 42.039 40.800 -0.052 0.000 0.963 118 D HN 0.800 nan 8.370 nan 0.000 0.506 119 G N -0.187 108.484 108.800 -0.216 0.000 2.343 119 G HA2 0.338 4.281 3.960 -0.028 0.000 0.289 119 G HA3 0.338 4.281 3.960 -0.028 0.000 0.289 119 G C -2.107 172.328 174.900 -0.774 0.000 1.295 119 G CA -0.900 43.788 45.100 -0.686 0.000 0.869 119 G HN 0.002 nan 8.290 nan 0.000 0.522 120 L N -0.388 120.143 121.223 -1.155 0.000 2.354 120 L HA 0.820 5.143 4.340 -0.028 0.000 0.269 120 L C -0.453 176.151 176.870 -0.444 0.000 1.005 120 L CA -0.761 53.693 54.840 -0.643 0.000 0.819 120 L CB 2.040 43.765 42.059 -0.557 0.000 1.311 120 L HN 0.631 nan 8.230 nan 0.000 0.423 121 L N 1.816 122.860 121.223 -0.299 0.000 2.345 121 L HA 0.708 5.031 4.340 -0.028 0.000 0.274 121 L C 0.234 176.916 176.870 -0.314 0.000 0.999 121 L CA -0.221 54.384 54.840 -0.391 0.000 0.849 121 L CB 1.092 42.747 42.059 -0.673 0.000 1.220 121 L HN 0.653 nan 8.230 nan 0.000 0.422 122 G N 4.617 113.317 108.800 -0.165 0.000 2.406 122 G HA2 0.392 4.335 3.960 -0.028 0.000 0.251 122 G HA3 0.392 4.335 3.960 -0.028 0.000 0.251 122 G C 0.110 174.957 174.900 -0.088 0.000 1.271 122 G CA -0.306 44.768 45.100 -0.043 0.000 0.859 122 G HN 0.727 nan 8.290 nan 0.000 0.540 123 L N 1.718 122.908 121.223 -0.055 0.000 3.410 123 L HA 0.291 4.614 4.340 -0.028 0.000 0.309 123 L C 1.611 178.592 176.870 0.184 0.000 1.254 123 L CA -0.349 54.440 54.840 -0.086 0.000 1.048 123 L CB 0.131 41.907 42.059 -0.471 0.000 1.442 123 L HN 0.647 nan 8.230 nan 0.000 0.615 124 A N 0.159 123.116 122.820 0.228 0.000 2.275 124 A HA 0.368 4.671 4.320 -0.028 0.000 0.276 124 A C -0.274 177.303 177.584 -0.011 0.000 1.232 124 A CA 0.176 52.340 52.037 0.212 0.000 0.814 124 A CB -0.023 19.155 19.000 0.295 0.000 1.145 124 A HN 0.102 nan 8.150 nan 0.000 0.508 125 F N -0.683 119.297 119.950 0.049 0.000 2.375 125 F HA 0.320 4.829 4.527 -0.029 0.000 0.333 125 F C 1.867 177.670 175.800 0.005 0.000 1.104 125 F CA 0.701 58.702 58.000 0.002 0.000 1.149 125 F CB 1.252 40.175 39.000 -0.128 0.000 1.190 125 F HN 0.537 nan 8.300 nan 0.000 0.533 126 S N 0.623 116.449 115.700 0.210 0.000 2.419 126 S HA -0.194 4.259 4.470 -0.028 0.000 0.235 126 S C 2.117 176.760 174.600 0.071 0.000 1.019 126 S CA 1.814 60.083 58.200 0.115 0.000 0.982 126 S CB -0.727 62.526 63.200 0.089 0.000 0.789 126 S HN 0.886 nan 8.310 nan 0.000 0.490 127 T N 0.041 114.633 114.554 0.063 0.000 2.969 127 T HA -0.027 4.306 4.350 -0.028 0.000 0.271 127 T C 1.471 176.167 174.700 -0.007 0.000 1.127 127 T CA 1.221 63.326 62.100 0.008 0.000 1.102 127 T CB -0.425 68.424 68.868 -0.031 0.000 0.855 127 T HN 0.464 nan 8.240 nan 0.000 0.536 128 L N -0.069 121.159 121.223 0.008 0.000 2.556 128 L HA 0.317 4.640 4.340 -0.028 0.000 0.226 128 L C 1.068 177.955 176.870 0.029 0.000 1.089 128 L CA -0.424 54.410 54.840 -0.009 0.000 0.864 128 L CB -0.279 41.763 42.059 -0.028 0.000 1.067 128 L HN 0.242 nan 8.230 nan 0.000 0.477 129 N N -0.197 118.528 118.700 0.042 0.000 2.412 129 N HA -0.115 4.608 4.740 -0.028 0.000 0.258 129 N C 0.846 176.383 175.510 0.045 0.000 1.236 129 N CA 0.399 53.477 53.050 0.046 0.000 0.882 129 N CB 0.845 39.353 38.487 0.036 0.000 1.066 129 N HN -0.155 nan 8.380 nan 0.000 0.465 130 T N 2.538 117.132 114.554 0.066 0.000 3.107 130 T HA 0.098 4.431 4.350 -0.028 0.000 0.249 130 T C 0.018 174.779 174.700 0.102 0.000 1.096 130 T CA -0.152 61.999 62.100 0.086 0.000 1.012 130 T CB 0.099 69.052 68.868 0.141 0.000 0.977 130 T HN 0.219 nan 8.240 nan 0.000 0.527 131 V N 1.204 121.171 119.914 0.088 0.000 2.481 131 V HA 0.608 4.711 4.120 -0.028 0.000 0.286 131 V C -0.091 176.040 176.094 0.062 0.000 1.042 131 V CA -0.243 62.121 62.300 0.106 0.000 0.928 131 V CB 1.755 33.617 31.823 0.065 0.000 0.986 131 V HN 0.172 nan 8.190 nan 0.000 0.462 132 S N 5.395 121.129 115.700 0.057 0.000 2.540 132 S HA 0.604 5.057 4.470 -0.028 0.000 0.275 132 S C -2.800 171.811 174.600 0.019 0.000 1.123 132 S CA -1.027 57.190 58.200 0.028 0.000 0.907 132 S CB 2.379 65.591 63.200 0.020 0.000 1.081 132 S HN 0.546 nan 8.310 nan 0.000 0.476 133 P HA 0.274 nan 4.420 nan 0.000 0.214 133 P C -1.045 176.258 177.300 0.005 0.000 1.826 133 P CA 0.062 63.164 63.100 0.004 0.000 0.977 133 P CB -0.050 31.649 31.700 -0.002 0.000 1.930 134 Q N 0.118 119.923 119.800 0.008 0.000 2.501 134 Q HA 0.434 4.757 4.340 -0.028 0.000 0.288 134 Q C -1.332 174.673 176.000 0.009 0.000 1.051 134 Q CA -0.852 54.959 55.803 0.013 0.000 0.788 134 Q CB 1.569 30.314 28.738 0.012 0.000 1.469 134 Q HN -0.052 nan 8.270 nan 0.000 0.416 135 Q N 1.000 120.806 119.800 0.010 0.000 2.359 135 Q HA 0.500 4.823 4.340 -0.028 0.000 0.275 135 Q C -1.235 174.768 176.000 0.005 0.000 1.082 135 Q CA -0.646 55.157 55.803 0.001 0.000 0.849 135 Q CB 2.223 30.957 28.738 -0.006 0.000 1.377 135 Q HN 0.567 nan 8.270 nan 0.000 0.452 136 K N 0.467 120.865 120.400 -0.003 0.000 2.095 136 K HA 0.408 4.711 4.320 -0.028 0.000 0.252 136 K C 0.388 176.990 176.600 0.004 0.000 0.977 136 K CA -0.485 55.803 56.287 0.003 0.000 0.900 136 K CB 0.877 33.366 32.500 -0.017 0.000 1.060 136 K HN 0.708 nan 8.250 nan 0.000 0.449 137 T N -1.693 112.879 114.554 0.030 0.000 2.726 137 T HA 0.041 4.374 4.350 -0.028 0.000 0.294 137 T C 1.027 175.751 174.700 0.040 0.000 1.013 137 T CA -0.401 61.728 62.100 0.047 0.000 0.996 137 T CB 0.272 69.197 68.868 0.095 0.000 1.016 137 T HN 0.550 nan 8.240 nan 0.000 0.529 138 F N 0.279 120.164 119.950 -0.108 0.000 2.113 138 F HA 0.034 4.544 4.527 -0.029 0.000 0.297 138 F C 1.943 177.688 175.800 -0.093 0.000 1.103 138 F CA 1.165 59.070 58.000 -0.158 0.000 1.248 138 F CB -0.421 38.414 39.000 -0.275 0.000 0.999 138 F HN 0.694 nan 8.300 nan 0.000 0.475 139 F N 1.254 121.209 119.950 0.008 0.000 2.069 139 F HA -0.283 4.228 4.527 -0.027 0.000 0.298 139 F C 2.219 178.005 175.800 -0.023 0.000 1.113 139 F CA 1.904 59.908 58.000 0.007 0.000 1.214 139 F CB -0.475 38.587 39.000 0.103 0.000 0.978 139 F HN -0.062 nan 8.300 nan 0.000 0.474 140 D N 0.364 120.684 120.400 -0.134 0.000 2.133 140 D HA -0.249 4.374 4.640 -0.028 0.000 0.192 140 D C 1.758 177.910 176.300 -0.247 0.000 1.001 140 D CA 1.867 55.753 54.000 -0.191 0.000 0.844 140 D CB -0.731 40.047 40.800 -0.036 0.000 0.944 140 D HN 0.455 nan 8.370 nan 0.000 0.447 141 N N -0.408 118.142 118.700 -0.249 0.000 2.289 141 N HA -0.084 4.639 4.740 -0.028 0.000 0.184 141 N C 1.531 176.816 175.510 -0.375 0.000 1.016 141 N CA 0.915 53.788 53.050 -0.295 0.000 0.872 141 N CB 0.096 38.403 38.487 -0.300 0.000 0.973 141 N HN 0.128 nan 8.380 nan 0.000 0.433 142 A N 0.848 123.380 122.820 -0.479 0.000 1.956 142 A HA 0.031 4.334 4.320 -0.028 0.000 0.212 142 A C 1.892 179.320 177.584 -0.260 0.000 1.188 142 A CA 0.545 52.328 52.037 -0.424 0.000 0.675 142 A CB -0.126 18.578 19.000 -0.494 0.000 0.845 142 A HN 0.047 nan 8.150 nan 0.000 0.455 143 K N -0.124 120.067 120.400 -0.349 0.000 2.117 143 K HA -0.284 4.019 4.320 -0.028 0.000 0.215 143 K C 1.970 178.494 176.600 -0.126 0.000 1.053 143 K CA 1.981 58.068 56.287 -0.334 0.000 0.935 143 K CB -0.256 31.974 32.500 -0.450 0.000 0.719 143 K HN 0.477 nan 8.250 nan 0.000 0.460 144 A N -0.832 121.917 122.820 -0.117 0.000 2.030 144 A HA 0.032 4.335 4.320 -0.028 0.000 0.215 144 A C 2.014 179.577 177.584 -0.035 0.000 1.164 144 A CA 0.992 52.995 52.037 -0.057 0.000 0.697 144 A CB -0.039 18.923 19.000 -0.064 0.000 0.827 144 A HN 0.193 nan 8.150 nan 0.000 0.457 145 S N -0.225 115.442 115.700 -0.055 0.000 2.423 145 S HA 0.090 4.543 4.470 -0.028 0.000 0.231 145 S C 0.791 175.396 174.600 0.008 0.000 1.014 145 S CA 0.168 58.347 58.200 -0.035 0.000 0.965 145 S CB -0.513 62.645 63.200 -0.070 0.000 0.785 145 S HN 0.485 nan 8.310 nan 0.000 0.495 146 L N 1.792 123.035 121.223 0.034 0.000 2.483 146 L HA 0.054 4.377 4.340 -0.028 0.000 0.275 146 L C 1.275 178.210 176.870 0.108 0.000 1.220 146 L CA -0.498 54.409 54.840 0.111 0.000 0.833 146 L CB 0.277 42.454 42.059 0.196 0.000 1.102 146 L HN 0.041 nan 8.230 nan 0.000 0.490 147 D N -0.074 120.406 120.400 0.135 0.000 2.117 147 D HA -0.063 4.560 4.640 -0.028 0.000 0.197 147 D C 0.101 176.484 176.300 0.138 0.000 0.987 147 D CA 1.275 55.347 54.000 0.121 0.000 0.829 147 D CB 0.191 41.068 40.800 0.129 0.000 0.961 147 D HN 0.424 nan 8.370 nan 0.000 0.460 148 S N -0.231 115.583 115.700 0.190 0.000 2.571 148 S HA 0.349 4.802 4.470 -0.028 0.000 0.284 148 S C -2.662 172.091 174.600 0.256 0.000 1.128 148 S CA -1.147 57.171 58.200 0.195 0.000 0.970 148 S CB 2.719 66.042 63.200 0.204 0.000 1.039 148 S HN -0.101 nan 8.310 nan 0.000 0.485 149 P HA 0.142 nan 4.420 nan 0.000 0.232 149 P C -0.378 177.278 177.300 0.594 0.000 1.738 149 P CA 0.095 63.401 63.100 0.343 0.000 0.948 149 P CB -0.644 31.198 31.700 0.236 0.000 1.943 150 V N -1.297 118.943 119.914 0.542 0.000 3.130 150 V HA 0.889 4.992 4.120 -0.028 0.000 0.310 150 V C -1.170 175.078 176.094 0.256 0.000 1.158 150 V CA -1.602 60.886 62.300 0.312 0.000 1.029 150 V CB 2.444 34.340 31.823 0.121 0.000 1.057 150 V HN 0.095 nan 8.190 nan 0.000 0.436 151 F N 0.097 119.919 119.950 -0.214 0.000 2.601 151 F HA 0.942 5.452 4.527 -0.028 0.000 0.309 151 F C -0.298 175.263 175.800 -0.398 0.000 1.089 151 F CA -0.218 57.524 58.000 -0.430 0.000 0.940 151 F CB 1.504 39.971 39.000 -0.888 0.000 1.273 151 F HN 0.880 nan 8.300 nan 0.000 0.450 152 T N 0.171 114.527 114.554 -0.329 0.000 2.940 152 T HA 0.902 5.235 4.350 -0.028 0.000 0.288 152 T C -0.748 173.700 174.700 -0.420 0.000 1.033 152 T CA -0.571 61.212 62.100 -0.528 0.000 1.033 152 T CB 1.663 70.127 68.868 -0.674 0.000 1.079 152 T HN 1.423 nan 8.240 nan 0.000 0.496 153 A N 1.372 123.845 122.820 -0.579 0.000 2.375 153 A HA 0.662 4.965 4.320 -0.028 0.000 0.295 153 A C -0.986 176.221 177.584 -0.628 0.000 1.066 153 A CA -0.677 51.000 52.037 -0.601 0.000 0.722 153 A CB 1.355 20.225 19.000 -0.216 0.000 1.206 153 A HN 0.840 nan 8.150 nan 0.000 0.435 154 D N 3.212 123.259 120.400 -0.588 0.000 2.714 154 D HA 0.266 4.889 4.640 -0.028 0.000 0.264 154 D C -0.689 175.421 176.300 -0.316 0.000 1.231 154 D CA -0.111 53.701 54.000 -0.314 0.000 0.802 154 D CB -0.017 40.718 40.800 -0.108 0.000 1.319 154 D HN 0.447 nan 8.370 nan 0.000 0.528 155 L N 0.982 121.994 121.223 -0.352 0.000 2.439 155 L HA 0.610 4.933 4.340 -0.028 0.000 0.269 155 L C 1.327 178.108 176.870 -0.147 0.000 1.179 155 L CA -0.431 54.156 54.840 -0.421 0.000 0.828 155 L CB 1.148 42.870 42.059 -0.561 0.000 1.106 155 L HN 0.280 nan 8.230 nan 0.000 0.467 156 G N 0.633 109.415 108.800 -0.030 0.000 2.489 156 G HA2 0.384 4.327 3.960 -0.028 0.000 0.327 156 G HA3 0.384 4.327 3.960 -0.028 0.000 0.327 156 G C -1.847 173.158 174.900 0.174 0.000 1.189 156 G CA -0.335 44.824 45.100 0.098 0.000 0.962 156 G HN 0.455 nan 8.290 nan 0.000 0.486 157 Y N 1.043 121.308 120.300 -0.058 0.000 2.404 157 Y HA 0.378 4.913 4.550 -0.024 0.000 0.344 157 Y C 0.471 176.323 175.900 -0.080 0.000 0.970 157 Y CA -0.726 57.199 58.100 -0.292 0.000 1.180 157 Y CB -0.079 37.975 38.460 -0.676 0.000 1.138 157 Y HN 0.785 nan 8.280 nan 0.000 0.510 158 H N 2.254 121.013 119.070 -0.518 0.000 2.820 158 H HA -0.106 4.435 4.556 -0.026 0.000 0.295 158 H C -0.416 174.799 175.328 -0.190 0.000 1.187 158 H CA 0.487 56.281 56.048 -0.422 0.000 1.144 158 H CB -1.553 27.824 29.762 -0.641 0.000 1.354 158 H HN 0.825 nan 8.280 nan 0.000 0.395 163 G N -0.497 108.315 108.800 0.021 0.000 3.058 163 G HA2 0.790 4.733 3.960 -0.028 0.000 0.282 163 G HA3 0.790 4.733 3.960 -0.028 0.000 0.282 163 G C -1.620 173.234 174.900 -0.077 0.000 1.248 163 G CA -0.549 44.522 45.100 -0.049 0.000 0.822 163 G HN 0.573 nan 8.290 nan 0.000 0.579 164 T N -0.324 114.134 114.554 -0.161 0.000 2.933 164 T HA 0.506 4.839 4.350 -0.028 0.000 0.305 164 T C -1.831 172.681 174.700 -0.313 0.000 1.092 164 T CA -0.193 61.841 62.100 -0.110 0.000 1.008 164 T CB 1.624 70.481 68.868 -0.019 0.000 1.102 164 T HN 0.325 nan 8.240 nan 0.000 0.469 165 Y N 1.889 122.139 120.300 -0.084 0.000 2.369 165 Y HA 0.429 4.964 4.550 -0.026 0.000 0.337 165 Y C 0.665 176.539 175.900 -0.042 0.000 0.961 165 Y CA -0.673 57.357 58.100 -0.116 0.000 1.186 165 Y CB 0.857 39.270 38.460 -0.078 0.000 1.139 165 Y HN 0.557 nan 8.280 nan 0.000 0.494 166 N N 3.359 122.051 118.700 -0.012 0.000 2.362 166 N HA 0.542 5.265 4.740 -0.028 0.000 0.298 166 N C -1.726 173.772 175.510 -0.020 0.000 1.048 166 N CA -0.650 52.433 53.050 0.055 0.000 0.858 166 N CB 1.320 39.619 38.487 -0.314 0.000 1.218 166 N HN 0.319 nan 8.380 nan 0.000 0.488 167 F N 0.845 121.034 119.950 0.399 0.000 2.499 167 F HA 0.512 5.023 4.527 -0.027 0.000 0.333 167 F C 1.067 177.160 175.800 0.488 0.000 1.138 167 F CA -0.289 57.962 58.000 0.419 0.000 0.945 167 F CB 1.946 41.184 39.000 0.397 0.000 1.181 167 F HN 0.716 nan 8.300 nan 0.000 0.435 168 G N 2.849 112.004 108.800 0.592 0.000 2.296 168 G HA2 -0.161 3.782 3.960 -0.028 0.000 0.188 168 G HA3 -0.161 3.782 3.960 -0.028 0.000 0.188 168 G C -0.384 174.836 174.900 0.533 0.000 1.000 168 G CA 0.007 45.410 45.100 0.506 0.000 0.672 168 G HN 0.832 nan 8.290 nan 0.000 0.483 169 F N -1.148 118.924 119.950 0.202 0.000 2.693 169 F HA 0.810 5.321 4.527 -0.027 0.000 0.309 169 F C -1.390 174.517 175.800 0.179 0.000 1.129 169 F CA -1.921 56.181 58.000 0.169 0.000 0.948 169 F CB 0.991 40.082 39.000 0.151 0.000 1.315 169 F HN -0.075 nan 8.300 nan 0.000 0.447 170 I N 2.411 123.030 120.570 0.082 0.000 2.328 170 I HA 0.193 4.346 4.170 -0.028 0.000 0.287 170 I C -0.332 175.820 176.117 0.057 0.000 1.012 170 I CA -0.188 61.132 61.300 0.034 0.000 1.195 170 I CB 0.863 38.966 38.000 0.171 0.000 1.350 170 I HN 0.506 nan 8.210 nan 0.000 0.464 171 D N 4.820 125.183 120.400 -0.061 0.000 2.376 171 D HA -0.073 4.550 4.640 -0.028 0.000 0.278 171 D C 1.486 177.758 176.300 -0.045 0.000 1.384 171 D CA 0.299 54.315 54.000 0.027 0.000 1.033 171 D CB 0.640 41.443 40.800 0.005 0.000 1.102 171 D HN 0.660 nan 8.370 nan 0.000 0.530 172 T N -0.245 114.291 114.554 -0.030 0.000 3.155 172 T HA -0.084 4.249 4.350 -0.028 0.000 0.264 172 T C 1.423 175.839 174.700 -0.473 0.000 1.160 172 T CA 0.671 62.621 62.100 -0.249 0.000 1.075 172 T CB 0.025 68.828 68.868 -0.108 0.000 0.921 172 T HN 0.150 nan 8.240 nan 0.000 0.533 173 T N 0.356 114.727 114.554 -0.305 0.000 3.040 173 T HA 0.534 4.867 4.350 -0.028 0.000 0.250 173 T C 1.877 176.410 174.700 -0.278 0.000 1.058 173 T CA 0.385 62.337 62.100 -0.246 0.000 0.988 173 T CB -0.068 68.744 68.868 -0.093 0.000 0.993 173 T HN 0.581 nan 8.240 nan 0.000 0.519 174 A N 0.414 123.012 122.820 -0.370 0.000 2.252 174 A HA 0.437 4.740 4.320 -0.028 0.000 0.213 174 A C 0.436 177.871 177.584 -0.248 0.000 1.188 174 A CA -0.126 51.767 52.037 -0.240 0.000 0.863 174 A CB 0.009 18.939 19.000 -0.116 0.000 0.893 174 A HN 0.584 nan 8.150 nan 0.000 0.495 175 Y N -2.726 117.287 120.300 -0.479 0.000 2.693 175 Y HA 0.813 5.345 4.550 -0.031 0.000 0.331 175 Y C -0.380 175.386 175.900 -0.223 0.000 1.092 175 Y CA -1.420 56.467 58.100 -0.355 0.000 1.131 175 Y CB 0.375 38.550 38.460 -0.474 0.000 1.318 175 Y HN -0.179 nan 8.280 nan 0.000 0.510 176 T N 1.053 115.584 114.554 -0.037 0.000 2.856 176 T HA 0.599 4.932 4.350 -0.028 0.000 0.283 176 T C 0.415 175.145 174.700 0.050 0.000 1.008 176 T CA 0.019 62.075 62.100 -0.072 0.000 0.997 176 T CB 0.981 69.826 68.868 -0.037 0.000 0.992 176 T HN 1.472 nan 8.240 nan 0.000 0.454 177 G N 2.861 111.657 108.800 -0.008 0.000 2.550 177 G HA2 -0.222 3.721 3.960 -0.028 0.000 0.277 177 G HA3 -0.222 3.721 3.960 -0.028 0.000 0.277 177 G C -0.014 174.963 174.900 0.129 0.000 1.190 177 G CA -0.051 45.066 45.100 0.029 0.000 0.971 177 G HN 0.907 nan 8.290 nan 0.000 0.559 178 S N -0.011 115.742 115.700 0.088 0.000 2.509 178 S HA 0.661 5.114 4.470 -0.028 0.000 0.297 178 S C 0.438 175.021 174.600 -0.028 0.000 1.118 178 S CA -0.458 57.782 58.200 0.067 0.000 1.074 178 S CB 1.099 64.315 63.200 0.027 0.000 1.038 178 S HN 0.598 nan 8.310 nan 0.000 0.498 179 I N 2.832 123.332 120.570 -0.117 0.000 2.371 179 I HA 0.209 4.362 4.170 -0.028 0.000 0.290 179 I C 0.024 175.993 176.117 -0.246 0.000 1.028 179 I CA -0.192 60.906 61.300 -0.336 0.000 1.345 179 I CB 1.038 38.709 38.000 -0.549 0.000 1.407 179 I HN 0.432 nan 8.210 nan 0.000 0.501 180 T N 5.836 120.240 114.554 -0.250 0.000 2.781 180 T HA 0.372 4.705 4.350 -0.028 0.000 0.305 180 T C -0.475 174.121 174.700 -0.174 0.000 1.001 180 T CA -0.384 61.644 62.100 -0.121 0.000 0.950 180 T CB -0.067 68.761 68.868 -0.067 0.000 0.955 180 T HN 0.155 nan 8.240 nan 0.000 0.471 181 Y N 1.937 122.220 120.300 -0.028 0.000 2.304 181 Y HA 0.518 5.052 4.550 -0.026 0.000 0.328 181 Y C 1.156 177.067 175.900 0.018 0.000 1.123 181 Y CA -0.169 57.910 58.100 -0.034 0.000 1.218 181 Y CB 1.373 39.813 38.460 -0.033 0.000 1.207 181 Y HN 0.530 nan 8.280 nan 0.000 0.495 182 T N 1.486 116.144 114.554 0.174 0.000 2.883 182 T HA 0.810 5.143 4.350 -0.028 0.000 0.296 182 T C -0.254 174.575 174.700 0.215 0.000 1.117 182 T CA -0.505 61.710 62.100 0.191 0.000 1.006 182 T CB 0.844 69.847 68.868 0.225 0.000 1.191 182 T HN 0.808 nan 8.240 nan 0.000 0.508 183 A N 1.581 124.534 122.820 0.222 0.000 2.296 183 A HA 0.784 5.087 4.320 -0.028 0.000 0.276 183 A C 0.309 178.045 177.584 0.252 0.000 1.356 183 A CA -0.015 52.141 52.037 0.199 0.000 0.825 183 A CB -0.105 18.987 19.000 0.154 0.000 1.308 183 A HN 1.409 nan 8.150 nan 0.000 0.515 184 S N -2.459 113.319 115.700 0.130 0.000 2.605 184 S HA 0.395 4.848 4.470 -0.028 0.000 0.279 184 S C 0.112 174.672 174.600 -0.068 0.000 1.166 184 S CA 0.311 58.529 58.200 0.031 0.000 0.975 184 S CB 0.918 64.161 63.200 0.071 0.000 1.111 184 S HN 1.552 nan 8.310 nan 0.000 0.465 185 T N 1.811 116.216 114.554 -0.248 0.000 3.044 185 T HA 0.224 4.557 4.350 -0.028 0.000 0.250 185 T C 1.498 175.983 174.700 -0.358 0.000 1.081 185 T CA 0.333 62.090 62.100 -0.571 0.000 1.040 185 T CB -0.226 68.191 68.868 -0.751 0.000 0.962 185 T HN 0.607 nan 8.240 nan 0.000 0.506 186 K N 1.357 121.646 120.400 -0.184 0.000 2.089 186 K HA -0.151 4.152 4.320 -0.028 0.000 0.210 186 K C 2.227 178.764 176.600 -0.105 0.000 1.048 186 K CA 1.804 58.022 56.287 -0.116 0.000 0.926 186 K CB -0.074 32.395 32.500 -0.051 0.000 0.714 186 K HN 0.522 nan 8.250 nan 0.000 0.448 187 Q N -1.556 118.196 119.800 -0.079 0.000 2.319 187 Q HA 0.132 4.455 4.340 -0.028 0.000 0.202 187 Q C 0.608 176.397 176.000 -0.352 0.000 0.896 187 Q CA 0.523 56.254 55.803 -0.121 0.000 0.942 187 Q CB 1.184 29.947 28.738 0.041 0.000 1.083 187 Q HN 0.524 nan 8.270 nan 0.000 0.510 188 G N 1.073 109.707 108.800 -0.277 0.000 2.137 188 G HA2 -0.260 3.683 3.960 -0.028 0.000 0.237 188 G HA3 -0.260 3.683 3.960 -0.028 0.000 0.237 188 G C -0.210 174.648 174.900 -0.069 0.000 1.002 188 G CA -0.159 44.808 45.100 -0.221 0.000 0.702 188 G HN 0.284 nan 8.290 nan 0.000 0.515 189 F N -1.963 118.128 119.950 0.235 0.000 2.518 189 F HA 0.662 5.173 4.527 -0.028 0.000 0.338 189 F C 0.569 176.601 175.800 0.387 0.000 1.065 189 F CA -1.519 56.680 58.000 0.332 0.000 1.012 189 F CB 0.911 40.090 39.000 0.300 0.000 1.297 189 F HN 0.009 nan 8.300 nan 0.000 0.489 190 W N 1.978 123.738 121.300 0.766 0.000 1.606 190 W HA 0.226 4.870 4.660 -0.027 0.000 0.455 190 W C -0.128 176.717 176.519 0.544 0.000 0.711 190 W CA -0.097 57.628 57.345 0.633 0.000 1.876 190 W CB -0.104 29.675 29.460 0.532 0.000 1.776 190 W HN 0.247 nan 8.180 nan 0.000 0.229 191 E N 3.759 124.333 120.200 0.625 0.000 2.109 191 E HA 0.192 4.525 4.350 -0.028 0.000 0.278 191 E C -0.409 176.474 176.600 0.472 0.000 0.954 191 E CA -0.621 56.081 56.400 0.503 0.000 0.779 191 E CB 0.863 30.789 29.700 0.376 0.000 1.093 191 E HN 0.350 nan 8.360 nan 0.000 0.401 192 W N 2.486 123.896 121.300 0.184 0.000 3.047 192 W HA 0.545 5.187 4.660 -0.030 0.000 0.341 192 W C -1.691 174.871 176.519 0.071 0.000 1.225 192 W CA -1.042 56.379 57.345 0.127 0.000 1.150 192 W CB 0.839 30.376 29.460 0.129 0.000 1.470 192 W HN 0.177 nan 8.180 nan 0.000 0.578 193 T N 2.201 116.747 114.554 -0.014 0.000 2.809 193 T HA 0.302 4.635 4.350 -0.028 0.000 0.284 193 T C -0.405 174.073 174.700 -0.369 0.000 0.992 193 T CA -0.168 61.760 62.100 -0.287 0.000 0.957 193 T CB 1.340 70.192 68.868 -0.027 0.000 0.942 193 T HN 0.514 nan 8.240 nan 0.000 0.439 194 S N 1.751 117.031 115.700 -0.701 0.000 2.586 194 S HA 0.323 4.776 4.470 -0.028 0.000 0.274 194 S C 1.412 176.006 174.600 -0.011 0.000 1.281 194 S CA -0.359 57.585 58.200 -0.426 0.000 1.035 194 S CB 0.679 63.560 63.200 -0.531 0.000 0.962 194 S HN 0.832 nan 8.310 nan 0.000 0.512 195 T N 0.993 115.652 114.554 0.174 0.000 3.122 195 T HA 0.571 4.904 4.350 -0.028 0.000 0.250 195 T C 0.881 175.755 174.700 0.290 0.000 1.067 195 T CA 0.262 62.492 62.100 0.216 0.000 0.966 195 T CB -0.438 68.568 68.868 0.230 0.000 1.002 195 T HN 1.266 nan 8.240 nan 0.000 0.542 196 G N 0.738 109.655 108.800 0.195 0.000 2.320 196 G HA2 0.390 4.333 3.960 -0.028 0.000 0.274 196 G HA3 0.390 4.333 3.960 -0.028 0.000 0.274 196 G C -1.866 172.803 174.900 -0.385 0.000 1.324 196 G CA -0.459 44.487 45.100 -0.257 0.000 0.957 196 G HN 0.911 nan 8.290 nan 0.000 0.481 197 Y N -2.127 117.520 120.300 -1.088 0.000 2.592 197 Y HA 0.902 5.434 4.550 -0.029 0.000 0.334 197 Y C -0.399 175.080 175.900 -0.701 0.000 1.136 197 Y CA -0.945 56.756 58.100 -0.665 0.000 1.042 197 Y CB 1.138 39.396 38.460 -0.335 0.000 1.325 197 Y HN 1.920 nan 8.280 nan 0.000 0.457 198 A N 1.560 124.113 122.820 -0.444 0.000 2.454 198 A HA 0.845 5.148 4.320 -0.028 0.000 0.302 198 A C -1.919 175.558 177.584 -0.178 0.000 1.079 198 A CA -0.891 50.974 52.037 -0.286 0.000 0.731 198 A CB 1.739 20.689 19.000 -0.082 0.000 1.299 198 A HN 0.978 nan 8.150 nan 0.000 0.413 199 V N 2.159 122.056 119.914 -0.029 0.000 2.378 199 V HA 0.606 4.709 4.120 -0.028 0.000 0.288 199 V C 1.308 177.395 176.094 -0.012 0.000 1.016 199 V CA 0.286 62.629 62.300 0.071 0.000 0.840 199 V CB 0.166 32.090 31.823 0.167 0.000 0.994 199 V HN 2.032 nan 8.190 nan 0.000 0.431 200 G N 5.088 113.881 108.800 -0.011 0.000 2.700 200 G HA2 -0.349 3.594 3.960 -0.028 0.000 0.350 200 G HA3 -0.349 3.594 3.960 -0.028 0.000 0.350 200 G C 1.036 175.908 174.900 -0.048 0.000 1.250 200 G CA 0.966 46.044 45.100 -0.037 0.000 0.978 200 G HN 0.801 nan 8.290 nan 0.000 0.551 201 S N 1.955 117.625 115.700 -0.050 0.000 2.660 201 S HA 0.400 4.853 4.470 -0.028 0.000 0.227 201 S C 1.696 176.269 174.600 -0.045 0.000 0.948 201 S CA 0.945 59.116 58.200 -0.048 0.000 0.948 201 S CB 0.046 63.220 63.200 -0.044 0.000 0.779 201 S HN 1.001 nan 8.310 nan 0.000 0.487 202 G N 1.305 110.076 108.800 -0.047 0.000 2.679 202 G HA2 0.265 4.208 3.960 -0.028 0.000 0.185 202 G HA3 0.265 4.208 3.960 -0.028 0.000 0.185 202 G C 0.101 174.971 174.900 -0.051 0.000 1.656 202 G CA 0.306 45.377 45.100 -0.049 0.000 0.892 202 G HN 0.428 nan 8.290 nan 0.000 0.389 203 F N -0.478 119.354 119.950 -0.196 0.000 2.780 203 F HA 0.656 5.167 4.527 -0.028 0.000 0.394 203 F C -0.703 174.926 175.800 -0.284 0.000 1.244 203 F CA -0.904 56.940 58.000 -0.261 0.000 1.133 203 F CB 1.933 40.814 39.000 -0.197 0.000 1.528 203 F HN 0.227 nan 8.300 nan 0.000 0.496 204 S N 1.155 116.722 115.700 -0.222 0.000 2.706 204 S HA 0.511 4.964 4.470 -0.028 0.000 0.270 204 S C -1.104 173.471 174.600 -0.041 0.000 1.163 204 S CA -0.624 57.565 58.200 -0.018 0.000 1.042 204 S CB 1.163 64.442 63.200 0.133 0.000 1.079 204 S HN 0.724 nan 8.310 nan 0.000 0.474 205 T N 1.713 116.254 114.554 -0.021 0.000 3.767 205 T HA 0.306 4.639 4.350 -0.028 0.000 0.360 205 T C -1.093 173.630 174.700 0.039 0.000 1.181 205 T CA -0.398 61.713 62.100 0.019 0.000 1.110 205 T CB 0.862 69.755 68.868 0.043 0.000 1.201 205 T HN 0.396 nan 8.240 nan 0.000 0.474 206 S N 4.981 120.700 115.700 0.032 0.000 2.466 206 S HA 0.383 4.836 4.470 -0.028 0.000 0.286 206 S C 0.403 174.999 174.600 -0.006 0.000 1.221 206 S CA -0.250 57.957 58.200 0.012 0.000 1.091 206 S CB -0.517 62.690 63.200 0.011 0.000 0.956 206 S HN 0.520 nan 8.310 nan 0.000 0.501 212 G N 1.437 110.160 108.800 -0.130 0.000 2.649 212 G HA2 0.603 4.546 3.960 -0.028 0.000 0.290 212 G HA3 0.603 4.546 3.960 -0.028 0.000 0.290 212 G C -0.887 174.123 174.900 0.183 0.000 1.426 212 G CA -0.786 44.376 45.100 0.104 0.000 0.794 212 G HN 0.571 nan 8.290 nan 0.000 0.483 213 I N -1.537 119.228 120.570 0.323 0.000 2.460 213 I HA 0.816 4.969 4.170 -0.028 0.000 0.298 213 I C 0.387 176.853 176.117 0.581 0.000 0.989 213 I CA -1.159 60.397 61.300 0.426 0.000 1.173 213 I CB 2.124 40.235 38.000 0.184 0.000 1.338 213 I HN 0.640 nan 8.210 nan 0.000 0.456 214 A N 3.891 127.106 122.820 0.659 0.000 2.409 214 A HA 0.345 4.648 4.320 -0.028 0.000 0.267 214 A C -0.562 177.316 177.584 0.490 0.000 1.127 214 A CA 0.030 52.391 52.037 0.541 0.000 0.795 214 A CB 0.024 19.231 19.000 0.344 0.000 1.061 214 A HN 0.785 nan 8.150 nan 0.000 0.502 215 D N 2.152 122.790 120.400 0.396 0.000 2.358 215 D HA 0.226 4.849 4.640 -0.028 0.000 0.253 215 D C 1.202 177.669 176.300 0.278 0.000 1.288 215 D CA 0.296 54.487 54.000 0.317 0.000 0.950 215 D CB 0.961 41.905 40.800 0.240 0.000 1.197 215 D HN 0.475 nan 8.370 nan 0.000 0.550 216 T N -0.255 114.453 114.554 0.257 0.000 3.051 216 T HA 0.018 4.351 4.350 -0.028 0.000 0.269 216 T C 1.716 176.554 174.700 0.230 0.000 1.127 216 T CA 0.817 63.055 62.100 0.230 0.000 1.107 216 T CB 0.011 69.013 68.868 0.223 0.000 0.898 216 T HN 0.304 nan 8.240 nan 0.000 0.517 217 G N 0.372 109.299 108.800 0.213 0.000 2.813 217 G HA2 0.190 4.133 3.960 -0.028 0.000 0.209 217 G HA3 0.190 4.133 3.960 -0.028 0.000 0.209 217 G C 0.405 175.413 174.900 0.179 0.000 1.150 217 G CA 0.014 45.226 45.100 0.187 0.000 0.785 217 G HN 0.513 nan 8.290 nan 0.000 0.535 218 T N 0.311 114.985 114.554 0.200 0.000 2.779 218 T HA 0.385 4.718 4.350 -0.028 0.000 0.280 218 T C 1.282 176.118 174.700 0.226 0.000 0.987 218 T CA -0.365 61.858 62.100 0.205 0.000 0.966 218 T CB 1.890 70.890 68.868 0.220 0.000 0.933 218 T HN -0.018 nan 8.240 nan 0.000 0.442 219 T N 3.373 118.048 114.554 0.201 0.000 2.732 219 T HA 0.144 4.477 4.350 -0.028 0.000 0.261 219 T C 1.046 175.813 174.700 0.112 0.000 1.040 219 T CA 0.862 63.073 62.100 0.186 0.000 1.145 219 T CB -0.036 68.900 68.868 0.113 0.000 0.866 219 T HN 0.320 nan 8.240 nan 0.000 0.427 220 L N 0.184 121.416 121.223 0.014 0.000 2.544 220 L HA 0.584 4.907 4.340 -0.028 0.000 0.256 220 L C -0.480 176.224 176.870 -0.277 0.000 1.097 220 L CA -1.208 53.465 54.840 -0.279 0.000 0.812 220 L CB 0.509 42.223 42.059 -0.574 0.000 1.440 220 L HN 0.114 nan 8.230 nan 0.000 0.496 221 L N 0.387 121.317 121.223 -0.490 0.000 2.265 221 L HA 0.369 4.692 4.340 -0.028 0.000 0.289 221 L C -1.432 174.982 176.870 -0.760 0.000 1.033 221 L CA 0.169 54.696 54.840 -0.523 0.000 0.814 221 L CB 0.367 42.134 42.059 -0.487 0.000 1.203 221 L HN 0.172 nan 8.230 nan 0.000 0.423 222 Y N 6.028 126.122 120.300 -0.344 0.000 2.328 222 Y HA 0.698 5.232 4.550 -0.027 0.000 0.333 222 Y C -0.592 175.107 175.900 -0.334 0.000 0.958 222 Y CA -0.613 57.325 58.100 -0.270 0.000 1.167 222 Y CB 1.477 39.841 38.460 -0.161 0.000 1.151 222 Y HN 0.420 nan 8.280 nan 0.000 0.470 223 L N 5.334 126.445 121.223 -0.187 0.000 2.415 223 L HA 0.646 4.969 4.340 -0.028 0.000 0.256 223 L C -2.573 174.212 176.870 -0.142 0.000 1.010 223 L CA -2.998 51.692 54.840 -0.251 0.000 0.826 223 L CB 2.357 44.168 42.059 -0.413 0.000 1.405 223 L HN 0.299 nan 8.230 nan 0.000 0.410 224 P HA 0.138 nan 4.420 nan 0.000 0.269 224 P C 0.117 177.381 177.300 -0.059 0.000 1.215 224 P CA 0.062 63.122 63.100 -0.067 0.000 0.780 224 P CB 0.575 32.239 31.700 -0.061 0.000 0.898 225 A N 2.748 125.564 122.820 -0.006 0.000 1.915 225 A HA -0.276 4.027 4.320 -0.028 0.000 0.220 225 A C 2.033 179.627 177.584 0.016 0.000 1.198 225 A CA 3.052 55.108 52.037 0.033 0.000 0.647 225 A CB -2.245 16.786 19.000 0.052 0.000 0.825 225 A HN 0.663 nan 8.150 nan 0.000 0.456 226 T N -2.078 112.472 114.554 -0.007 0.000 2.708 226 T HA -0.147 4.186 4.350 -0.028 0.000 0.266 226 T C 1.711 176.374 174.700 -0.062 0.000 1.037 226 T CA 1.785 63.881 62.100 -0.007 0.000 1.146 226 T CB -1.073 67.798 68.868 0.004 0.000 0.865 226 T HN 0.167 nan 8.240 nan 0.000 0.435 227 V N 1.703 121.512 119.914 -0.174 0.000 2.295 227 V HA -0.133 3.970 4.120 -0.028 0.000 0.246 227 V C 2.992 178.912 176.094 -0.290 0.000 1.049 227 V CA 1.472 63.525 62.300 -0.412 0.000 1.024 227 V CB -0.915 30.556 31.823 -0.586 0.000 0.648 227 V HN 0.401 nan 8.190 nan 0.000 0.447 228 V N -0.240 119.541 119.914 -0.222 0.000 2.343 228 V HA -0.264 3.839 4.120 -0.028 0.000 0.247 228 V C 2.663 178.680 176.094 -0.128 0.000 1.051 228 V CA 2.323 64.504 62.300 -0.198 0.000 1.036 228 V CB -0.898 30.835 31.823 -0.150 0.000 0.654 228 V HN 0.596 nan 8.190 nan 0.000 0.451 229 S N -0.022 115.665 115.700 -0.021 0.000 2.383 229 S HA -0.201 4.252 4.470 -0.028 0.000 0.229 229 S C 2.111 176.733 174.600 0.037 0.000 1.030 229 S CA 1.641 59.875 58.200 0.056 0.000 1.002 229 S CB -0.347 62.925 63.200 0.120 0.000 0.829 229 S HN 0.636 nan 8.310 nan 0.000 0.467 230 A N -0.309 122.527 122.820 0.027 0.000 1.930 230 A HA -0.014 4.289 4.320 -0.028 0.000 0.217 230 A C 1.969 179.569 177.584 0.027 0.000 1.175 230 A CA 1.493 53.568 52.037 0.064 0.000 0.627 230 A CB -0.982 18.110 19.000 0.154 0.000 0.815 230 A HN 0.764 nan 8.150 nan 0.000 0.443 231 Y N -1.200 119.007 120.300 -0.155 0.000 2.109 231 Y HA -0.204 4.327 4.550 -0.031 0.000 0.285 231 Y C 2.114 177.790 175.900 -0.375 0.000 1.131 231 Y CA 1.962 59.878 58.100 -0.307 0.000 1.121 231 Y CB -0.436 37.690 38.460 -0.556 0.000 0.987 231 Y HN 0.408 nan 8.280 nan 0.000 0.495 232 W N 0.062 121.247 121.300 -0.191 0.000 2.425 232 W HA -0.028 4.618 4.660 -0.024 0.000 0.277 232 W C 2.559 178.990 176.519 -0.146 0.000 1.231 232 W CA 1.004 58.207 57.345 -0.236 0.000 1.248 232 W CB -0.525 28.748 29.460 -0.312 0.000 1.117 232 W HN 0.171 nan 8.180 nan 0.000 0.568 233 A N 0.275 123.138 122.820 0.071 0.000 2.032 233 A HA -0.253 4.050 4.320 -0.028 0.000 0.221 233 A C 1.911 179.484 177.584 -0.018 0.000 1.165 233 A CA 1.469 53.536 52.037 0.051 0.000 0.645 233 A CB -0.477 18.552 19.000 0.048 0.000 0.807 233 A HN 0.288 nan 8.150 nan 0.000 0.453 234 Q N -0.660 119.063 119.800 -0.128 0.000 2.451 234 Q HA 0.118 4.441 4.340 -0.028 0.000 0.206 234 Q C -0.178 175.732 176.000 -0.150 0.000 0.947 234 Q CA 0.392 56.095 55.803 -0.166 0.000 0.937 234 Q CB -0.134 28.463 28.738 -0.236 0.000 1.025 234 Q HN 0.396 nan 8.270 nan 0.000 0.511 235 V N 2.579 122.439 119.914 -0.090 0.000 2.334 235 V HA 0.158 4.261 4.120 -0.028 0.000 0.281 235 V C 0.006 176.166 176.094 0.110 0.000 1.016 235 V CA -0.740 61.566 62.300 0.010 0.000 0.832 235 V CB 1.515 33.398 31.823 0.101 0.000 0.999 235 V HN 0.145 nan 8.190 nan 0.000 0.439 236 S N 3.317 119.067 115.700 0.082 0.000 2.537 236 S HA 0.524 4.977 4.470 -0.028 0.000 0.286 236 S C 0.647 175.323 174.600 0.127 0.000 1.299 236 S CA 0.182 58.435 58.200 0.089 0.000 1.067 236 S CB 0.670 63.909 63.200 0.066 0.000 0.864 236 S HN 2.032 nan 8.310 nan 0.000 0.494 237 G N 2.178 111.048 108.800 0.116 0.000 3.439 237 G HA2 0.232 4.175 3.960 -0.028 0.000 0.686 237 G HA3 0.232 4.175 3.960 -0.028 0.000 0.686 237 G C -0.839 174.145 174.900 0.140 0.000 1.075 237 G CA -0.574 44.595 45.100 0.115 0.000 0.926 237 G HN 1.409 nan 8.290 nan 0.000 0.485 238 K N -0.735 119.702 120.400 0.062 0.000 2.976 238 K HA 0.517 4.820 4.320 -0.028 0.000 0.326 238 K C -0.782 175.664 176.600 -0.256 0.000 1.180 238 K CA -0.558 55.710 56.287 -0.031 0.000 0.936 238 K CB 0.206 32.683 32.500 -0.038 0.000 1.355 238 K HN 1.035 nan 8.250 nan 0.000 0.388 239 S N 1.056 116.451 115.700 -0.510 0.000 2.523 239 S HA 0.418 4.871 4.470 -0.028 0.000 0.275 239 S C -0.690 173.706 174.600 -0.340 0.000 1.281 239 S CA -0.331 57.410 58.200 -0.764 0.000 1.050 239 S CB 0.846 63.451 63.200 -0.990 0.000 0.937 239 S HN 0.483 nan 8.310 nan 0.000 0.492 240 S N 2.789 118.342 115.700 -0.245 0.000 2.482 240 S HA 0.332 4.785 4.470 -0.028 0.000 0.303 240 S C 1.090 175.635 174.600 -0.091 0.000 1.091 240 S CA -0.807 57.317 58.200 -0.127 0.000 1.057 240 S CB 1.541 64.695 63.200 -0.078 0.000 1.031 240 S HN 0.793 nan 8.310 nan 0.000 0.485 241 S N 2.280 117.939 115.700 -0.068 0.000 2.368 241 S HA -0.097 4.356 4.470 -0.028 0.000 0.225 241 S C 1.961 176.542 174.600 -0.031 0.000 1.030 241 S CA 1.422 59.594 58.200 -0.046 0.000 0.999 241 S CB -0.189 62.988 63.200 -0.038 0.000 0.844 241 S HN 0.638 nan 8.310 nan 0.000 0.459 242 S N 0.325 116.009 115.700 -0.028 0.000 2.412 242 S HA 0.061 4.514 4.470 -0.028 0.000 0.223 242 S C 1.871 176.462 174.600 -0.015 0.000 1.048 242 S CA 0.516 58.703 58.200 -0.021 0.000 0.954 242 S CB -0.214 62.974 63.200 -0.021 0.000 0.840 242 S HN 0.294 nan 8.310 nan 0.000 0.503 243 V N 1.100 121.009 119.914 -0.008 0.000 2.515 243 V HA 0.164 4.267 4.120 -0.028 0.000 0.250 243 V C 1.558 177.678 176.094 0.044 0.000 1.058 243 V CA 0.897 63.204 62.300 0.011 0.000 1.064 243 V CB -1.495 30.354 31.823 0.044 0.000 0.675 243 V HN 0.718 nan 8.190 nan 0.000 0.461 244 G N -0.149 108.672 108.800 0.036 0.000 2.470 244 G HA2 0.325 4.268 3.960 -0.028 0.000 0.286 244 G HA3 0.325 4.268 3.960 -0.028 0.000 0.286 244 G C 0.206 175.172 174.900 0.110 0.000 1.115 244 G CA 0.008 45.134 45.100 0.043 0.000 1.122 244 G HN 1.529 nan 8.290 nan 0.000 0.522 245 G N -1.273 107.557 108.800 0.050 0.000 2.350 245 G HA2 0.504 4.447 3.960 -0.028 0.000 0.305 245 G HA3 0.504 4.447 3.960 -0.028 0.000 0.305 245 G C -0.545 174.258 174.900 -0.162 0.000 1.479 245 G CA -0.616 44.501 45.100 0.027 0.000 0.949 245 G HN 0.911 nan 8.290 nan 0.000 0.651 246 Y N 0.070 120.164 120.300 -0.342 0.000 2.721 246 Y HA 0.327 4.861 4.550 -0.027 0.000 0.329 246 Y C 1.461 176.989 175.900 -0.621 0.000 1.211 246 Y CA 0.907 58.649 58.100 -0.596 0.000 1.512 246 Y CB 0.700 38.501 38.460 -1.099 0.000 1.249 246 Y HN 0.656 nan 8.280 nan 0.000 0.549 247 V N 2.325 122.071 119.914 -0.281 0.000 3.046 247 V HA 0.858 4.961 4.120 -0.028 0.000 0.316 247 V C -0.928 175.141 176.094 -0.042 0.000 1.104 247 V CA -1.386 60.817 62.300 -0.161 0.000 1.006 247 V CB 2.239 34.017 31.823 -0.075 0.000 1.058 247 V HN 0.555 nan 8.190 nan 0.000 0.440 248 F N -1.017 118.864 119.950 -0.114 0.000 2.619 248 F HA 0.964 5.476 4.527 -0.026 0.000 0.308 248 F C -3.272 172.562 175.800 0.057 0.000 1.097 248 F CA -3.035 54.968 58.000 0.004 0.000 0.953 248 F CB 1.142 40.212 39.000 0.117 0.000 1.287 248 F HN 0.358 nan 8.300 nan 0.000 0.446 249 P HA 0.084 nan 4.420 nan 0.000 0.264 249 P C 0.219 177.517 177.300 -0.003 0.000 1.193 249 P CA -0.033 63.076 63.100 0.015 0.000 0.763 249 P CB 0.630 32.396 31.700 0.111 0.000 0.810 250 c N 1.628 120.157 118.600 -0.118 0.000 2.456 250 c HA -0.082 4.471 4.570 -0.028 0.000 0.279 250 c C 2.442 176.607 174.090 0.125 0.000 1.427 250 c CA 1.408 57.677 56.329 -0.101 0.000 1.778 250 c CB -1.628 40.836 42.510 -0.076 0.000 1.842 250 c HN 0.649 nan 8.230 nan 0.000 0.531 251 S N 0.710 116.472 115.700 0.104 0.000 2.595 251 S HA 0.241 4.694 4.470 -0.028 0.000 0.235 251 S C 0.673 175.374 174.600 0.168 0.000 0.974 251 S CA 0.619 58.889 58.200 0.118 0.000 0.942 251 S CB -0.232 63.015 63.200 0.079 0.000 0.766 251 S HN 0.560 nan 8.310 nan 0.000 0.536 252 A N 0.721 123.708 122.820 0.278 0.000 2.298 252 A HA 0.731 5.034 4.320 -0.028 0.000 0.302 252 A C 0.055 177.770 177.584 0.218 0.000 1.177 252 A CA -0.581 51.618 52.037 0.269 0.000 0.912 252 A CB 0.587 19.831 19.000 0.407 0.000 1.331 252 A HN 0.328 nan 8.150 nan 0.000 0.504 253 T N 1.101 115.722 114.554 0.112 0.000 2.840 253 T HA 0.459 4.792 4.350 -0.028 0.000 0.287 253 T C -1.070 173.600 174.700 -0.049 0.000 0.991 253 T CA -0.317 61.810 62.100 0.045 0.000 0.964 253 T CB 0.784 69.669 68.868 0.028 0.000 0.954 253 T HN 0.304 nan 8.240 nan 0.000 0.438 254 L N 5.908 127.091 121.223 -0.066 0.000 2.278 254 L HA 0.414 4.737 4.340 -0.028 0.000 0.287 254 L C -1.992 174.813 176.870 -0.108 0.000 1.072 254 L CA -2.651 52.100 54.840 -0.147 0.000 0.819 254 L CB 0.086 42.081 42.059 -0.106 0.000 1.176 254 L HN 0.388 nan 8.230 nan 0.000 0.435 255 P HA 0.163 nan 4.420 nan 0.000 0.271 255 P C -0.156 177.161 177.300 0.028 0.000 1.218 255 P CA -0.462 62.567 63.100 -0.118 0.000 0.780 255 P CB 0.462 32.024 31.700 -0.230 0.000 0.901 256 S N 2.018 117.736 115.700 0.030 0.000 2.572 256 S HA 0.229 4.682 4.470 -0.028 0.000 0.267 256 S C -0.439 174.288 174.600 0.212 0.000 1.361 256 S CA -0.139 58.097 58.200 0.061 0.000 1.009 256 S CB -0.158 63.022 63.200 -0.034 0.000 0.888 256 S HN 0.385 nan 8.310 nan 0.000 0.553 257 F N 0.206 120.157 119.950 0.000 0.000 2.540 257 F HA 0.529 5.040 4.527 -0.027 0.000 0.317 257 F C -0.394 175.445 175.800 0.065 0.000 1.104 257 F CA -0.332 57.683 58.000 0.024 0.000 0.913 257 F CB 2.195 41.101 39.000 -0.157 0.000 1.170 257 F HN 0.678 nan 8.300 nan 0.000 0.450 258 T N 7.091 121.322 114.554 -0.538 0.000 2.792 258 T HA 0.533 4.866 4.350 -0.028 0.000 0.280 258 T C -1.204 173.380 174.700 -0.194 0.000 0.990 258 T CA -0.256 61.682 62.100 -0.269 0.000 0.960 258 T CB 0.520 69.295 68.868 -0.156 0.000 0.939 258 T HN 0.406 nan 8.240 nan 0.000 0.439 259 F N 0.280 120.234 119.950 0.007 0.000 2.532 259 F HA 0.839 5.353 4.527 -0.022 0.000 0.321 259 F C 0.201 176.119 175.800 0.197 0.000 1.089 259 F CA -1.475 56.632 58.000 0.179 0.000 0.926 259 F CB 1.020 40.266 39.000 0.410 0.000 1.168 259 F HN 0.580 nan 8.300 nan 0.000 0.459 260 G N 1.854 110.938 108.800 0.472 0.000 2.339 260 G HA2 0.485 4.428 3.960 -0.028 0.000 0.287 260 G HA3 0.485 4.428 3.960 -0.028 0.000 0.287 260 G C -1.200 173.852 174.900 0.254 0.000 1.163 260 G CA -0.586 44.692 45.100 0.297 0.000 0.872 260 G HN 1.330 nan 8.290 nan 0.000 0.464 261 V N 3.603 123.535 119.914 0.031 0.000 2.284 261 V HA 0.729 4.832 4.120 -0.028 0.000 0.274 261 V C 0.861 176.965 176.094 0.017 0.000 1.023 261 V CA 0.893 63.220 62.300 0.044 0.000 0.808 261 V CB 0.151 31.778 31.823 -0.326 0.000 1.035 261 V HN 2.088 nan 8.190 nan 0.000 0.445 262 G N 5.908 114.767 108.800 0.098 0.000 2.565 262 G HA2 -0.345 3.598 3.960 -0.028 0.000 0.295 262 G HA3 -0.345 3.598 3.960 -0.028 0.000 0.295 262 G C 1.009 175.904 174.900 -0.009 0.000 1.165 262 G CA 0.660 45.795 45.100 0.060 0.000 0.977 262 G HN 1.389 nan 8.290 nan 0.000 0.546 263 S N 1.286 116.961 115.700 -0.043 0.000 2.496 263 S HA 0.511 4.964 4.470 -0.028 0.000 0.224 263 S C 1.217 175.722 174.600 -0.158 0.000 0.996 263 S CA 1.266 59.407 58.200 -0.098 0.000 0.927 263 S CB -0.054 63.105 63.200 -0.069 0.000 0.774 263 S HN 1.419 nan 8.310 nan 0.000 0.524 264 A N 1.634 124.372 122.820 -0.138 0.000 2.264 264 A HA 0.737 5.040 4.320 -0.028 0.000 0.304 264 A C 0.165 177.612 177.584 -0.229 0.000 1.100 264 A CA -0.560 51.373 52.037 -0.174 0.000 0.839 264 A CB 0.666 19.582 19.000 -0.141 0.000 1.121 264 A HN 0.326 nan 8.150 nan 0.000 0.496 265 R N 0.246 120.593 120.500 -0.255 0.000 2.628 265 R HA 0.506 4.829 4.340 -0.028 0.000 0.288 265 R C -1.461 174.631 176.300 -0.347 0.000 0.980 265 R CA -0.641 55.283 56.100 -0.293 0.000 0.891 265 R CB 1.799 31.930 30.300 -0.282 0.000 1.188 265 R HN 0.594 nan 8.270 nan 0.000 0.450 266 I N 3.429 123.685 120.570 -0.523 0.000 2.382 266 I HA 0.268 4.421 4.170 -0.028 0.000 0.286 266 I C 0.030 175.902 176.117 -0.408 0.000 1.002 266 I CA -0.893 60.058 61.300 -0.581 0.000 1.135 266 I CB 1.598 38.977 38.000 -1.036 0.000 1.288 266 I HN 0.271 nan 8.210 nan 0.000 0.448 267 V N 7.165 126.939 119.914 -0.234 0.000 2.432 267 V HA 0.323 4.426 4.120 -0.028 0.000 0.271 267 V C 0.522 176.532 176.094 -0.139 0.000 1.046 267 V CA -0.403 61.803 62.300 -0.158 0.000 0.945 267 V CB 1.351 33.085 31.823 -0.149 0.000 0.992 267 V HN 0.444 nan 8.190 nan 0.000 0.471 268 I N 7.656 128.199 120.570 -0.044 0.000 2.325 268 I HA 0.308 4.461 4.170 -0.028 0.000 0.291 268 I C -2.252 173.668 176.117 -0.329 0.000 1.019 268 I CA -1.844 59.353 61.300 -0.171 0.000 1.302 268 I CB 1.409 39.475 38.000 0.109 0.000 1.401 268 I HN 0.397 nan 8.210 nan 0.000 0.485 269 P HA 0.058 nan 4.420 nan 0.000 0.272 269 P C 1.007 178.150 177.300 -0.262 0.000 1.223 269 P CA -0.112 62.704 63.100 -0.473 0.000 0.784 269 P CB 0.797 32.142 31.700 -0.593 0.000 0.923 270 G N 1.207 109.941 108.800 -0.109 0.000 2.479 270 G HA2 -0.232 3.711 3.960 -0.028 0.000 0.220 270 G HA3 -0.232 3.711 3.960 -0.028 0.000 0.220 270 G C 1.010 175.928 174.900 0.031 0.000 1.115 270 G CA 0.504 45.593 45.100 -0.017 0.000 0.757 270 G HN 0.421 nan 8.290 nan 0.000 0.560 271 D N -0.254 120.162 120.400 0.026 0.000 2.219 271 D HA -0.067 4.556 4.640 -0.028 0.000 0.205 271 D C 1.846 178.247 176.300 0.168 0.000 0.970 271 D CA 0.576 54.635 54.000 0.098 0.000 0.851 271 D CB -0.097 40.714 40.800 0.018 0.000 0.943 271 D HN 0.359 nan 8.370 nan 0.000 0.488 272 Y N 0.427 120.599 120.300 -0.214 0.000 2.421 272 Y HA 0.033 4.569 4.550 -0.024 0.000 0.292 272 Y C 2.209 178.161 175.900 0.087 0.000 1.136 272 Y CA 0.094 58.137 58.100 -0.096 0.000 1.255 272 Y CB -0.444 37.958 38.460 -0.097 0.000 0.991 272 Y HN 0.020 nan 8.280 nan 0.000 0.552 273 I N -0.825 119.901 120.570 0.260 0.000 3.883 273 I HA -0.002 4.151 4.170 -0.028 0.000 0.326 273 I C 0.211 176.590 176.117 0.436 0.000 1.283 273 I CA 0.089 61.578 61.300 0.314 0.000 1.161 273 I CB 0.115 38.152 38.000 0.062 0.000 1.012 273 I HN -0.126 nan 8.210 nan 0.000 0.421 274 D N 0.829 121.441 120.400 0.352 0.000 2.352 274 D HA 0.048 4.671 4.640 -0.028 0.000 0.245 274 D C 0.071 176.563 176.300 0.321 0.000 1.224 274 D CA 0.089 54.379 54.000 0.484 0.000 0.879 274 D CB 0.417 41.468 40.800 0.418 0.000 1.057 274 D HN 0.033 nan 8.370 nan 0.000 0.491 275 F N 2.321 122.521 119.950 0.417 0.000 2.647 275 F HA 0.338 4.848 4.527 -0.028 0.000 0.300 275 F C 1.537 177.497 175.800 0.268 0.000 1.106 275 F CA 0.434 58.641 58.000 0.344 0.000 1.313 275 F CB 0.254 39.504 39.000 0.417 0.000 1.007 275 F HN 0.600 nan 8.300 nan 0.000 0.536 276 G N 0.913 109.899 108.800 0.308 0.000 2.782 276 G HA2 -0.204 3.739 3.960 -0.028 0.000 0.228 276 G HA3 -0.204 3.739 3.960 -0.028 0.000 0.228 276 G C -2.949 172.020 174.900 0.114 0.000 1.372 276 G CA -1.440 43.757 45.100 0.161 0.000 0.862 276 G HN -0.006 nan 8.290 nan 0.000 0.547 277 P HA 0.286 nan 4.420 nan 0.000 0.271 277 P C 1.603 178.913 177.300 0.015 0.000 1.216 277 P CA 0.029 63.130 63.100 0.002 0.000 0.776 277 P CB 0.359 32.052 31.700 -0.011 0.000 0.881 278 I N -1.427 119.147 120.570 0.005 0.000 2.361 278 I HA -0.086 4.067 4.170 -0.028 0.000 0.251 278 I C 0.426 176.518 176.117 -0.041 0.000 1.133 278 I CA 1.546 62.838 61.300 -0.012 0.000 1.413 278 I CB -0.223 37.776 38.000 -0.000 0.000 1.073 278 I HN 0.081 nan 8.210 nan 0.000 0.424 279 S N -0.248 115.434 115.700 -0.030 0.000 2.595 279 S HA 0.400 4.853 4.470 -0.028 0.000 0.281 279 S C -0.326 174.260 174.600 -0.023 0.000 1.117 279 S CA -0.541 57.640 58.200 -0.032 0.000 0.873 279 S CB 2.120 65.301 63.200 -0.031 0.000 1.108 279 S HN 0.212 nan 8.310 nan 0.000 0.477 280 T N 1.903 116.444 114.554 -0.022 0.000 2.853 280 T HA 0.449 4.782 4.350 -0.028 0.000 0.298 280 T C 1.091 175.782 174.700 -0.016 0.000 0.978 280 T CA 1.201 63.291 62.100 -0.017 0.000 1.152 280 T CB 0.276 69.133 68.868 -0.018 0.000 0.914 280 T HN 1.178 nan 8.240 nan 0.000 0.539 281 G N 2.686 111.477 108.800 -0.014 0.000 2.143 281 G HA2 -0.176 3.767 3.960 -0.028 0.000 0.175 281 G HA3 -0.176 3.767 3.960 -0.028 0.000 0.175 281 G C 0.173 175.065 174.900 -0.014 0.000 1.004 281 G CA -0.312 44.781 45.100 -0.012 0.000 0.671 281 G HN 1.056 nan 8.290 nan 0.000 0.512 282 S N -1.680 113.969 115.700 -0.085 0.000 3.740 282 S HA -0.173 4.280 4.470 -0.028 0.000 0.856 282 S C 0.613 175.096 174.600 -0.194 0.000 1.243 282 S CA 0.749 58.865 58.200 -0.140 0.000 0.842 282 S CB -0.510 62.639 63.200 -0.085 0.000 1.015 282 S HN 1.440 nan 8.310 nan 0.000 0.290 283 c N 3.610 121.958 118.600 -0.420 0.000 2.562 283 c HA 0.792 5.345 4.570 -0.028 0.000 0.332 283 c C -0.006 173.915 174.090 -0.282 0.000 1.201 283 c CA -0.705 55.370 56.329 -0.424 0.000 1.803 283 c CB 1.127 43.101 42.510 -0.894 0.000 2.328 283 c HN 0.788 nan 8.230 nan 0.000 0.500 284 F N 1.493 121.416 119.950 -0.045 0.000 2.420 284 F HA 0.609 5.120 4.527 -0.028 0.000 0.342 284 F C 0.591 176.640 175.800 0.414 0.000 1.113 284 F CA -0.064 58.006 58.000 0.117 0.000 1.059 284 F CB 0.761 39.820 39.000 0.099 0.000 1.128 284 F HN 0.686 nan 8.300 nan 0.000 0.475 285 G N 2.418 111.096 108.800 -0.204 0.000 2.537 285 G HA2 0.411 4.354 3.960 -0.028 0.000 0.273 285 G HA3 0.411 4.354 3.960 -0.028 0.000 0.273 285 G C 0.578 175.439 174.900 -0.065 0.000 1.189 285 G CA -0.310 44.910 45.100 0.198 0.000 0.881 285 G HN 1.016 nan 8.290 nan 0.000 0.535 286 G N -0.937 107.970 108.800 0.177 0.000 2.939 286 G HA2 0.253 4.196 3.960 -0.028 0.000 0.216 286 G HA3 0.253 4.196 3.960 -0.028 0.000 0.216 286 G C 0.465 175.216 174.900 -0.248 0.000 1.125 286 G CA -0.195 44.901 45.100 -0.008 0.000 0.766 286 G HN 0.525 nan 8.290 nan 0.000 0.541 287 I N 1.643 122.076 120.570 -0.228 0.000 2.382 287 I HA 0.395 4.548 4.170 -0.028 0.000 0.285 287 I C -0.917 175.053 176.117 -0.246 0.000 1.007 287 I CA -0.633 60.396 61.300 -0.452 0.000 1.142 287 I CB 1.514 39.016 38.000 -0.830 0.000 1.289 287 I HN -0.068 nan 8.210 nan 0.000 0.453 288 Q N 3.436 123.000 119.800 -0.394 0.000 2.399 288 Q HA 0.441 4.764 4.340 -0.028 0.000 0.276 288 Q C -0.261 175.709 176.000 -0.049 0.000 1.098 288 Q CA -0.663 55.038 55.803 -0.169 0.000 0.827 288 Q CB 2.720 31.378 28.738 -0.134 0.000 1.386 288 Q HN 0.672 nan 8.270 nan 0.000 0.443 295 A N 1.397 124.240 122.820 0.038 0.000 1.948 295 A HA 0.169 4.472 4.320 -0.028 0.000 0.220 295 A C 2.076 179.670 177.584 0.017 0.000 1.177 295 A CA 2.118 54.170 52.037 0.026 0.000 0.636 295 A CB -1.441 17.580 19.000 0.035 0.000 0.815 295 A HN 1.114 nan 8.150 nan 0.000 0.449 296 G N -1.722 107.089 108.800 0.017 0.000 2.880 296 G HA2 0.247 4.190 3.960 -0.028 0.000 0.209 296 G HA3 0.247 4.190 3.960 -0.028 0.000 0.209 296 G C 1.057 175.948 174.900 -0.016 0.000 1.157 296 G CA 0.716 45.819 45.100 0.005 0.000 0.779 296 G HN 0.392 nan 8.290 nan 0.000 0.539 297 I N -0.429 120.119 120.570 -0.036 0.000 3.339 297 I HA 0.307 4.460 4.170 -0.028 0.000 0.285 297 I C 2.184 178.283 176.117 -0.029 0.000 1.201 297 I CA 1.012 62.276 61.300 -0.061 0.000 1.434 297 I CB 0.448 38.362 38.000 -0.143 0.000 1.152 297 I HN 0.246 nan 8.210 nan 0.000 0.443 298 G N 0.611 109.403 108.800 -0.014 0.000 2.254 298 G HA2 -0.193 3.750 3.960 -0.028 0.000 0.225 298 G HA3 -0.193 3.750 3.960 -0.028 0.000 0.225 298 G C 0.407 175.312 174.900 0.007 0.000 1.003 298 G CA 0.062 45.165 45.100 0.005 0.000 0.622 298 G HN 0.220 nan 8.290 nan 0.000 0.507 299 I N 1.009 121.571 120.570 -0.013 0.000 2.722 299 I HA 0.294 4.447 4.170 -0.028 0.000 0.295 299 I C -1.030 175.074 176.117 -0.020 0.000 1.161 299 I CA -0.905 60.390 61.300 -0.010 0.000 1.032 299 I CB 1.927 39.916 38.000 -0.018 0.000 1.244 299 I HN 0.182 nan 8.210 nan 0.000 0.421 300 N N 6.901 125.598 118.700 -0.004 0.000 2.442 300 N HA 0.355 5.078 4.740 -0.028 0.000 0.265 300 N C -0.989 174.534 175.510 0.021 0.000 1.138 300 N CA -0.060 52.979 53.050 -0.018 0.000 0.956 300 N CB 0.772 39.240 38.487 -0.033 0.000 1.067 300 N HN 0.314 nan 8.380 nan 0.000 0.474 301 I N 2.878 123.460 120.570 0.021 0.000 2.330 301 I HA 0.194 4.347 4.170 -0.028 0.000 0.289 301 I C -0.460 175.634 176.117 -0.037 0.000 1.001 301 I CA -0.623 60.738 61.300 0.103 0.000 1.193 301 I CB 0.681 38.769 38.000 0.146 0.000 1.345 301 I HN 0.413 nan 8.210 nan 0.000 0.461 302 F N 5.321 125.341 119.950 0.115 0.000 2.600 302 F HA 0.273 4.782 4.527 -0.030 0.000 0.345 302 F C 1.340 177.237 175.800 0.162 0.000 1.271 302 F CA -0.078 57.986 58.000 0.107 0.000 1.138 302 F CB 0.027 39.157 39.000 0.216 0.000 1.449 302 F HN 0.511 nan 8.300 nan 0.000 0.645 303 G N 1.346 110.262 108.800 0.194 0.000 2.525 303 G HA2 0.033 3.976 3.960 -0.028 0.000 0.287 303 G HA3 0.033 3.976 3.960 -0.028 0.000 0.287 303 G C 0.641 175.682 174.900 0.235 0.000 1.350 303 G CA -0.464 44.768 45.100 0.219 0.000 1.039 303 G HN 0.367 nan 8.290 nan 0.000 0.513 304 D N -0.980 119.571 120.400 0.252 0.000 2.133 304 D HA -0.160 4.463 4.640 -0.028 0.000 0.195 304 D C 2.713 179.195 176.300 0.304 0.000 0.997 304 D CA 1.009 55.177 54.000 0.281 0.000 0.840 304 D CB -0.461 40.580 40.800 0.402 0.000 0.947 304 D HN 0.063 nan 8.370 nan 0.000 0.452 305 V N 1.109 121.207 119.914 0.308 0.000 2.317 305 V HA -0.303 3.800 4.120 -0.028 0.000 0.251 305 V C 2.406 178.706 176.094 0.344 0.000 1.065 305 V CA 2.165 64.671 62.300 0.343 0.000 1.049 305 V CB -0.710 31.252 31.823 0.231 0.000 0.651 305 V HN 0.266 nan 8.190 nan 0.000 0.450 306 A N -0.934 122.057 122.820 0.284 0.000 1.911 306 A HA 0.100 4.403 4.320 -0.028 0.000 0.212 306 A C 2.112 179.988 177.584 0.486 0.000 1.189 306 A CA 0.844 53.110 52.037 0.382 0.000 0.639 306 A CB -0.300 18.828 19.000 0.214 0.000 0.839 306 A HN 0.464 nan 8.150 nan 0.000 0.449 307 L N 0.355 121.803 121.223 0.375 0.000 2.141 307 L HA -0.140 4.183 4.340 -0.028 0.000 0.209 307 L C 2.435 179.431 176.870 0.211 0.000 1.094 307 L CA 1.676 56.696 54.840 0.300 0.000 0.763 307 L CB -0.441 41.736 42.059 0.198 0.000 0.908 307 L HN 0.548 nan 8.230 nan 0.000 0.437 308 K N 0.913 121.445 120.400 0.221 0.000 2.555 308 K HA -0.000 4.303 4.320 -0.028 0.000 0.193 308 K C 1.428 178.216 176.600 0.312 0.000 1.032 308 K CA 0.983 57.375 56.287 0.175 0.000 1.004 308 K CB 0.121 32.716 32.500 0.158 0.000 0.804 308 K HN 0.212 nan 8.250 nan 0.000 0.496 309 A N 0.575 123.612 122.820 0.361 0.000 2.303 309 A HA 0.470 4.773 4.320 -0.028 0.000 0.217 309 A C 0.697 178.395 177.584 0.189 0.000 1.205 309 A CA 0.187 52.405 52.037 0.302 0.000 0.875 309 A CB 0.230 19.359 19.000 0.216 0.000 0.910 309 A HN 0.431 nan 8.150 nan 0.000 0.501 310 A N -1.090 121.857 122.820 0.212 0.000 2.479 310 A HA 0.664 4.967 4.320 -0.028 0.000 0.296 310 A C -1.064 176.582 177.584 0.102 0.000 1.121 310 A CA -0.585 51.554 52.037 0.170 0.000 0.743 310 A CB 0.627 19.811 19.000 0.306 0.000 1.323 310 A HN 0.640 nan 8.150 nan 0.000 0.415 311 F N 2.309 122.200 119.950 -0.098 0.000 2.390 311 F HA 0.565 5.075 4.527 -0.028 0.000 0.361 311 F C -0.594 174.971 175.800 -0.392 0.000 1.124 311 F CA -0.314 57.566 58.000 -0.200 0.000 1.149 311 F CB 0.743 39.656 39.000 -0.145 0.000 1.160 311 F HN 0.304 nan 8.300 nan 0.000 0.501 312 V N 6.770 126.174 119.914 -0.850 0.000 2.532 312 V HA 0.466 4.569 4.120 -0.028 0.000 0.295 312 V C -0.470 174.953 176.094 -1.117 0.000 1.041 312 V CA -0.868 60.805 62.300 -1.045 0.000 0.926 312 V CB 1.508 32.760 31.823 -0.951 0.000 0.992 312 V HN 0.537 nan 8.190 nan 0.000 0.457 313 V N 4.788 124.029 119.914 -1.122 0.000 2.407 313 V HA 0.448 4.551 4.120 -0.028 0.000 0.291 313 V C -0.929 174.581 176.094 -0.973 0.000 1.018 313 V CA -0.373 61.424 62.300 -0.839 0.000 0.842 313 V CB 1.352 32.863 31.823 -0.519 0.000 0.996 313 V HN 0.691 nan 8.190 nan 0.000 0.426 314 F N 3.531 122.764 119.950 -1.196 0.000 2.334 314 F HA 0.378 4.888 4.527 -0.028 0.000 0.365 314 F C 0.957 176.278 175.800 -0.797 0.000 1.124 314 F CA -0.782 56.366 58.000 -1.420 0.000 1.166 314 F CB 0.260 37.689 39.000 -2.618 0.000 1.355 314 F HN 0.385 nan 8.300 nan 0.000 0.532 315 N N 2.289 120.917 118.700 -0.120 0.000 2.399 315 N HA 0.076 4.799 4.740 -0.028 0.000 0.259 315 N C 0.862 176.642 175.510 0.451 0.000 1.160 315 N CA 0.117 53.263 53.050 0.160 0.000 0.946 315 N CB 1.275 39.860 38.487 0.163 0.000 1.156 315 N HN 0.863 nan 8.380 nan 0.000 0.489 316 G N 1.825 110.955 108.800 0.551 0.000 3.562 316 G HA2 0.302 4.245 3.960 -0.028 0.000 0.279 316 G HA3 0.302 4.245 3.960 -0.028 0.000 0.279 316 G C 0.645 175.828 174.900 0.471 0.000 1.314 316 G CA -0.273 45.295 45.100 0.780 0.000 1.189 316 G HN 0.626 nan 8.290 nan 0.000 0.562 317 A N -0.444 122.581 122.820 0.342 0.000 2.292 317 A HA 0.492 4.795 4.320 -0.028 0.000 0.265 317 A C 1.613 179.311 177.584 0.188 0.000 1.133 317 A CA 0.073 52.238 52.037 0.213 0.000 0.807 317 A CB 0.060 19.146 19.000 0.143 0.000 1.102 317 A HN 0.136 nan 8.150 nan 0.000 0.502 318 T N 1.613 116.240 114.554 0.122 0.000 3.423 318 T HA 0.135 4.468 4.350 -0.028 0.000 0.266 318 T C -2.084 172.663 174.700 0.078 0.000 1.208 318 T CA 1.071 63.223 62.100 0.086 0.000 1.017 318 T CB -1.200 67.703 68.868 0.057 0.000 0.916 318 T HN 0.569 nan 8.240 nan 0.000 0.572 319 P HA 0.451 nan 4.420 nan 0.000 0.379 319 P C -1.396 176.072 177.300 0.280 0.000 1.503 319 P CA -0.406 62.871 63.100 0.295 0.000 1.445 319 P CB 2.376 34.285 31.700 0.348 0.000 2.698 320 T N 1.620 116.364 114.554 0.316 0.000 2.952 320 T HA 0.592 4.925 4.350 -0.028 0.000 0.305 320 T C -1.185 173.643 174.700 0.213 0.000 1.064 320 T CA -0.469 61.783 62.100 0.255 0.000 1.008 320 T CB 0.731 69.707 68.868 0.180 0.000 1.078 320 T HN 0.193 nan 8.240 nan 0.000 0.459 321 L N 3.349 124.626 121.223 0.090 0.000 2.272 321 L HA 0.704 5.027 4.340 -0.028 0.000 0.289 321 L C 0.733 177.369 176.870 -0.389 0.000 1.032 321 L CA -0.615 54.040 54.840 -0.308 0.000 0.810 321 L CB 1.291 43.120 42.059 -0.384 0.000 1.205 321 L HN 0.765 nan 8.230 nan 0.000 0.422 322 G N 2.924 111.283 108.800 -0.735 0.000 2.416 322 G HA2 0.670 4.613 3.960 -0.028 0.000 0.329 322 G HA3 0.670 4.613 3.960 -0.028 0.000 0.329 322 G C -1.418 172.888 174.900 -0.991 0.000 1.173 322 G CA -0.248 44.262 45.100 -0.984 0.000 0.929 322 G HN 0.311 nan 8.290 nan 0.000 0.475 323 F N 0.511 120.088 119.950 -0.622 0.000 2.565 323 F HA 0.748 5.257 4.527 -0.030 0.000 0.313 323 F C 0.357 175.938 175.800 -0.366 0.000 1.091 323 F CA -0.535 57.197 58.000 -0.447 0.000 0.915 323 F CB 2.860 41.630 39.000 -0.383 0.000 1.208 323 F HN 0.728 nan 8.300 nan 0.000 0.453 324 A N 1.261 124.036 122.820 -0.076 0.000 2.572 324 A HA 0.678 4.981 4.320 -0.028 0.000 0.295 324 A C -0.791 176.805 177.584 0.020 0.000 1.072 324 A CA -0.764 51.220 52.037 -0.090 0.000 0.691 324 A CB 1.627 20.444 19.000 -0.305 0.000 1.291 324 A HN 0.671 nan 8.150 nan 0.000 0.404 325 S N 0.416 116.124 115.700 0.014 0.000 2.585 325 S HA 0.553 5.006 4.470 -0.028 0.000 0.273 325 S C 0.067 174.711 174.600 0.073 0.000 1.339 325 S CA 0.175 58.386 58.200 0.019 0.000 1.028 325 S CB 0.150 63.336 63.200 -0.023 0.000 0.906 325 S HN 0.858 nan 8.310 nan 0.000 0.528 326 K N 0.000 120.440 120.400 0.067 0.000 2.780 326 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 326 K CA 0.000 56.329 56.287 0.070 0.000 0.838 326 K CB 0.000 32.573 32.500 0.121 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543