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 3er5_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 0.000 174.684 174.600 0.139 0.000 1.055 -2 S CA 0.000 58.248 58.200 0.080 0.000 1.107 -2 S CB 0.000 63.237 63.200 0.062 0.000 0.593 -1 T N -1.281 113.364 114.554 0.153 0.000 2.812 -1 T HA 0.941 5.276 4.350 -0.025 0.000 0.294 -1 T C 0.040 174.914 174.700 0.289 0.000 1.159 -1 T CA -0.462 61.807 62.100 0.282 0.000 1.008 -1 T CB 1.184 70.198 68.868 0.243 0.000 1.289 -1 T HN 1.902 nan 8.240 nan 0.000 0.514 0 G N -0.629 108.446 108.800 0.459 0.000 2.659 0 G HA2 0.610 4.555 3.960 -0.025 0.000 0.296 0 G HA3 0.610 4.555 3.960 -0.025 0.000 0.296 0 G C -1.504 173.723 174.900 0.545 0.000 1.369 0 G CA -0.749 44.591 45.100 0.400 0.000 0.937 0 G HN 0.877 nan 8.290 nan 0.000 0.485 1 S N -0.793 115.147 115.700 0.399 0.000 2.677 1 S HA 0.788 5.243 4.470 -0.025 0.000 0.283 1 S C -0.385 174.374 174.600 0.264 0.000 1.159 1 S CA -0.022 58.408 58.200 0.383 0.000 1.001 1 S CB 1.010 64.431 63.200 0.368 0.000 1.032 1 S HN 1.687 nan 8.310 nan 0.000 0.487 2 A N 3.345 126.318 122.820 0.256 0.000 2.435 2 A HA 0.801 5.105 4.320 -0.025 0.000 0.304 2 A C -0.198 177.447 177.584 0.100 0.000 1.064 2 A CA -0.666 51.463 52.037 0.152 0.000 0.727 2 A CB 1.525 20.600 19.000 0.125 0.000 1.284 2 A HN 0.625 nan 8.150 nan 0.000 0.415 3 T N 1.616 116.198 114.554 0.048 0.000 2.869 3 T HA 0.487 4.822 4.350 -0.025 0.000 0.295 3 T C 0.136 174.829 174.700 -0.012 0.000 0.987 3 T CA 0.410 62.522 62.100 0.019 0.000 1.109 3 T CB 0.791 69.671 68.868 0.020 0.000 0.932 3 T HN 0.686 nan 8.240 nan 0.000 0.518 4 T N 2.893 117.439 114.554 -0.013 0.000 2.807 4 T HA 0.561 4.896 4.350 -0.025 0.000 0.279 4 T C -0.587 174.171 174.700 0.097 0.000 0.993 4 T CA -0.525 61.582 62.100 0.012 0.000 0.970 4 T CB 0.730 69.602 68.868 0.006 0.000 0.950 4 T HN 0.571 nan 8.240 nan 0.000 0.441 5 T N 7.287 121.910 114.554 0.116 0.000 2.841 5 T HA 0.592 4.926 4.350 -0.025 0.000 0.283 5 T C -2.674 172.062 174.700 0.059 0.000 1.000 5 T CA -1.322 60.836 62.100 0.098 0.000 0.977 5 T CB 1.734 70.615 68.868 0.021 0.000 0.979 5 T HN 0.417 nan 8.240 nan 0.000 0.446 6 P HA 0.239 nan 4.420 nan 0.000 0.272 6 P C 0.982 178.162 177.300 -0.200 0.000 1.230 6 P CA -0.517 62.334 63.100 -0.416 0.000 0.788 6 P CB 0.481 31.896 31.700 -0.475 0.000 0.949 7 I N -1.577 118.880 120.570 -0.188 0.000 3.059 7 I HA 0.080 4.235 4.170 -0.025 0.000 0.270 7 I C 0.007 176.071 176.117 -0.088 0.000 1.238 7 I CA 0.603 61.846 61.300 -0.096 0.000 1.478 7 I CB -0.500 37.467 38.000 -0.056 0.000 1.097 7 I HN 0.206 nan 8.210 nan 0.000 0.455 8 D N -0.470 119.861 120.400 -0.115 0.000 2.768 8 D HA 0.109 4.734 4.640 -0.025 0.000 0.327 8 D C 0.484 176.712 176.300 -0.121 0.000 1.302 8 D CA -0.003 53.938 54.000 -0.097 0.000 0.897 8 D CB 0.555 41.312 40.800 -0.071 0.000 1.420 8 D HN -0.082 nan 8.370 nan 0.000 0.494 9 S N -1.083 114.541 115.700 -0.128 0.000 2.561 9 S HA 0.040 4.495 4.470 -0.025 0.000 0.225 9 S C 1.396 175.876 174.600 -0.200 0.000 0.977 9 S CA 0.122 58.212 58.200 -0.183 0.000 0.926 9 S CB -0.528 62.553 63.200 -0.199 0.000 0.769 9 S HN 0.477 nan 8.310 nan 0.000 0.533 10 L N 0.610 121.735 121.223 -0.164 0.000 2.585 10 L HA 0.184 4.509 4.340 -0.025 0.000 0.226 10 L C -0.252 176.439 176.870 -0.298 0.000 1.113 10 L CA 0.039 54.716 54.840 -0.271 0.000 0.876 10 L CB -0.389 41.512 42.059 -0.264 0.000 1.072 10 L HN 0.140 nan 8.230 nan 0.000 0.468 11 D N 0.376 120.672 120.400 -0.173 0.000 2.699 11 D HA -0.217 4.408 4.640 -0.025 0.000 0.239 11 D C 0.743 177.035 176.300 -0.014 0.000 1.136 11 D CA 0.680 54.537 54.000 -0.239 0.000 0.668 11 D CB -0.882 39.807 40.800 -0.185 0.000 1.060 11 D HN 0.284 nan 8.370 nan 0.000 0.429 12 D N -0.735 119.684 120.400 0.033 0.000 2.144 12 D HA 0.039 4.664 4.640 -0.025 0.000 0.199 12 D C 1.060 177.428 176.300 0.114 0.000 0.984 12 D CA 1.828 55.940 54.000 0.187 0.000 0.834 12 D CB 0.346 41.218 40.800 0.120 0.000 0.955 12 D HN 0.563 nan 8.370 nan 0.000 0.465 13 A N -1.286 121.512 122.820 -0.037 0.000 2.564 13 A HA 0.575 4.880 4.320 -0.025 0.000 0.291 13 A C -1.913 175.550 177.584 -0.201 0.000 1.102 13 A CA -0.685 51.367 52.037 0.025 0.000 0.660 13 A CB 0.755 19.813 19.000 0.096 0.000 1.283 13 A HN 0.024 nan 8.150 nan 0.000 0.430 14 Y N -0.438 119.906 120.300 0.073 0.000 2.462 14 Y HA 0.667 5.201 4.550 -0.027 0.000 0.346 14 Y C 0.178 176.085 175.900 0.011 0.000 0.976 14 Y CA -0.602 57.523 58.100 0.041 0.000 1.044 14 Y CB 2.025 40.524 38.460 0.064 0.000 1.230 14 Y HN 0.735 nan 8.280 nan 0.000 0.455 15 I N -0.626 120.008 120.570 0.107 0.000 2.603 15 I HA 0.836 4.991 4.170 -0.025 0.000 0.300 15 I C -0.864 175.197 176.117 -0.094 0.000 1.017 15 I CA -0.780 60.521 61.300 0.001 0.000 1.098 15 I CB 2.328 40.319 38.000 -0.014 0.000 1.279 15 I HN 0.426 nan 8.210 nan 0.000 0.437 16 T N 4.160 118.562 114.554 -0.254 0.000 2.841 16 T HA 0.471 4.806 4.350 -0.025 0.000 0.285 16 T C -2.745 171.825 174.700 -0.217 0.000 0.991 16 T CA -1.254 60.607 62.100 -0.398 0.000 0.966 16 T CB 1.794 69.942 68.868 -1.199 0.000 0.962 16 T HN 0.443 nan 8.240 nan 0.000 0.438 17 P HA 0.363 nan 4.420 nan 0.000 0.271 17 P C -0.900 176.372 177.300 -0.047 0.000 1.216 17 P CA -0.455 62.607 63.100 -0.063 0.000 0.776 17 P CB 0.775 32.450 31.700 -0.041 0.000 0.881 18 V N 1.963 121.848 119.914 -0.048 0.000 2.711 18 V HA 0.413 4.518 4.120 -0.025 0.000 0.304 18 V C -1.305 174.734 176.094 -0.092 0.000 1.097 18 V CA -0.807 61.443 62.300 -0.083 0.000 0.906 18 V CB 2.115 33.860 31.823 -0.130 0.000 1.015 18 V HN 0.190 nan 8.190 nan 0.000 0.427 19 Q N 5.082 124.831 119.800 -0.084 0.000 2.322 19 Q HA 0.687 5.012 4.340 -0.025 0.000 0.256 19 Q C -0.683 175.275 176.000 -0.070 0.000 0.960 19 Q CA 0.187 55.959 55.803 -0.052 0.000 0.934 19 Q CB 1.411 30.134 28.738 -0.025 0.000 1.200 19 Q HN 0.831 nan 8.270 nan 0.000 0.435 20 I N 2.150 122.682 120.570 -0.063 0.000 2.404 20 I HA 0.765 4.920 4.170 -0.025 0.000 0.293 20 I C 0.598 176.731 176.117 0.026 0.000 0.992 20 I CA -0.413 60.830 61.300 -0.095 0.000 1.149 20 I CB 1.670 39.498 38.000 -0.287 0.000 1.315 20 I HN 0.689 nan 8.210 nan 0.000 0.446 21 G N 4.000 112.825 108.800 0.041 0.000 2.631 21 G HA2 -0.082 3.863 3.960 -0.025 0.000 0.504 21 G HA3 -0.082 3.863 3.960 -0.025 0.000 0.504 21 G C -0.674 174.268 174.900 0.070 0.000 1.306 21 G CA -0.879 44.292 45.100 0.120 0.000 0.897 21 G HN 0.594 nan 8.290 nan 0.000 0.520 22 T N 3.074 117.668 114.554 0.066 0.000 3.050 22 T HA 0.635 4.970 4.350 -0.025 0.000 0.310 22 T C -2.538 172.181 174.700 0.031 0.000 0.978 22 T CA -0.390 61.735 62.100 0.041 0.000 1.013 22 T CB 2.538 71.429 68.868 0.038 0.000 1.000 22 T HN 0.604 nan 8.240 nan 0.000 0.447 23 P HA 0.370 nan 4.420 nan 0.000 0.273 23 P C -0.383 176.936 177.300 0.032 0.000 1.250 23 P CA -0.601 62.513 63.100 0.024 0.000 0.793 23 P CB 0.366 32.077 31.700 0.017 0.000 1.011 24 A N 1.340 124.177 122.820 0.028 0.000 2.546 24 A HA 0.038 4.342 4.320 -0.025 0.000 0.243 24 A C 0.146 177.751 177.584 0.034 0.000 1.063 24 A CA 0.302 52.357 52.037 0.029 0.000 0.757 24 A CB -0.745 18.265 19.000 0.016 0.000 0.991 24 A HN 0.486 nan 8.150 nan 0.000 0.503 25 Q N 1.380 121.212 119.800 0.053 0.000 2.307 25 Q HA 0.393 4.718 4.340 -0.025 0.000 0.262 25 Q C -0.763 175.255 176.000 0.029 0.000 0.961 25 Q CA -0.309 55.528 55.803 0.056 0.000 0.882 25 Q CB 1.806 30.619 28.738 0.125 0.000 1.264 25 Q HN 0.693 nan 8.270 nan 0.000 0.446 26 T N 3.599 118.161 114.554 0.013 0.000 2.733 26 T HA 0.434 4.769 4.350 -0.025 0.000 0.294 26 T C -0.602 174.093 174.700 -0.009 0.000 0.956 26 T CA -0.339 61.757 62.100 -0.007 0.000 0.987 26 T CB 0.191 69.054 68.868 -0.008 0.000 0.920 26 T HN 0.214 nan 8.240 nan 0.000 0.470 27 L N 3.885 125.093 121.223 -0.025 0.000 2.333 27 L HA 0.450 4.774 4.340 -0.025 0.000 0.269 27 L C 0.302 177.145 176.870 -0.044 0.000 1.010 27 L CA -0.517 54.305 54.840 -0.029 0.000 0.818 27 L CB 1.656 43.697 42.059 -0.030 0.000 1.306 27 L HN 0.544 nan 8.230 nan 0.000 0.430 28 N N 2.273 120.946 118.700 -0.045 0.000 2.462 28 N HA 0.530 5.255 4.740 -0.025 0.000 0.242 28 N C -1.276 174.203 175.510 -0.051 0.000 1.010 28 N CA -0.380 52.641 53.050 -0.048 0.000 0.939 28 N CB 0.678 39.138 38.487 -0.045 0.000 1.127 28 N HN 0.328 nan 8.380 nan 0.000 0.509 29 L N 0.892 122.096 121.223 -0.031 0.000 2.331 29 L HA 0.385 4.709 4.340 -0.025 0.000 0.275 29 L C 0.048 176.952 176.870 0.057 0.000 1.022 29 L CA -0.963 53.864 54.840 -0.021 0.000 0.812 29 L CB 1.253 43.296 42.059 -0.026 0.000 1.257 29 L HN 0.412 nan 8.230 nan 0.000 0.435 30 D N 2.148 122.562 120.400 0.022 0.000 2.339 30 D HA 0.175 4.800 4.640 -0.025 0.000 0.241 30 D C -0.669 175.733 176.300 0.171 0.000 1.183 30 D CA -0.050 54.007 54.000 0.096 0.000 0.859 30 D CB 0.329 41.160 40.800 0.051 0.000 1.067 30 D HN 0.169 nan 8.370 nan 0.000 0.484 31 F N 2.680 122.534 119.950 -0.160 0.000 2.466 31 F HA 0.071 4.583 4.527 -0.025 0.000 0.363 31 F C 0.931 176.634 175.800 -0.163 0.000 1.109 31 F CA -0.603 57.217 58.000 -0.301 0.000 1.161 31 F CB 0.755 39.341 39.000 -0.691 0.000 1.117 31 F HN 0.241 nan 8.300 nan 0.000 0.539 32 D N 3.031 123.421 120.400 -0.017 0.000 2.462 32 D HA 0.065 4.690 4.640 -0.025 0.000 0.249 32 D C 0.944 177.285 176.300 0.069 0.000 1.117 32 D CA -0.427 53.612 54.000 0.065 0.000 0.900 32 D CB 0.868 41.722 40.800 0.090 0.000 1.039 32 D HN 0.508 nan 8.370 nan 0.000 0.516 33 T N -0.198 114.403 114.554 0.078 0.000 3.163 33 T HA 0.099 4.434 4.350 -0.025 0.000 0.260 33 T C 1.321 176.253 174.700 0.387 0.000 1.156 33 T CA 0.164 62.351 62.100 0.144 0.000 1.072 33 T CB 0.063 68.906 68.868 -0.041 0.000 0.937 33 T HN 0.283 nan 8.240 nan 0.000 0.528 34 G N 0.774 109.793 108.800 0.365 0.000 3.936 34 G HA2 0.502 4.446 3.960 -0.025 0.000 0.296 34 G HA3 0.502 4.446 3.960 -0.025 0.000 0.296 34 G C -0.024 175.200 174.900 0.540 0.000 1.121 34 G CA -0.023 45.390 45.100 0.522 0.000 0.899 34 G HN 0.784 nan 8.290 nan 0.000 0.542 35 S N -1.954 113.984 115.700 0.397 0.000 2.636 35 S HA 0.649 5.104 4.470 -0.025 0.000 0.268 35 S C -0.287 174.431 174.600 0.197 0.000 1.159 35 S CA -0.388 58.012 58.200 0.333 0.000 0.815 35 S CB 1.668 65.147 63.200 0.465 0.000 1.130 35 S HN 0.033 nan 8.310 nan 0.000 0.471 36 S N 0.230 116.016 115.700 0.143 0.000 3.021 36 S HA 0.389 4.843 4.470 -0.025 0.000 0.252 36 S C -1.507 173.113 174.600 0.033 0.000 0.996 36 S CA -0.442 57.798 58.200 0.067 0.000 1.084 36 S CB -0.073 63.158 63.200 0.052 0.000 1.021 36 S HN 0.688 nan 8.310 nan 0.000 0.566 37 D N 1.667 122.105 120.400 0.063 0.000 2.192 37 D HA 0.405 5.030 4.640 -0.025 0.000 0.246 37 D C -0.805 175.463 176.300 -0.053 0.000 1.042 37 D CA -0.291 53.711 54.000 0.003 0.000 0.847 37 D CB 1.436 42.275 40.800 0.065 0.000 1.186 37 D HN 0.129 nan 8.370 nan 0.000 0.461 38 L N 4.925 126.056 121.223 -0.152 0.000 2.272 38 L HA 0.464 4.789 4.340 -0.025 0.000 0.284 38 L C -1.120 175.608 176.870 -0.236 0.000 1.045 38 L CA -0.566 54.138 54.840 -0.227 0.000 0.842 38 L CB 0.079 42.002 42.059 -0.228 0.000 1.224 38 L HN 0.473 nan 8.230 nan 0.000 0.430 39 W N 5.908 126.994 121.300 -0.358 0.000 2.864 39 W HA 0.742 5.387 4.660 -0.025 0.000 0.343 39 W C -1.713 174.681 176.519 -0.207 0.000 1.109 39 W CA -1.008 56.087 57.345 -0.416 0.000 1.192 39 W CB 1.100 30.148 29.460 -0.686 0.000 1.426 39 W HN 0.279 nan 8.180 nan 0.000 0.529 40 V N -0.507 119.541 119.914 0.225 0.000 3.007 40 V HA 0.584 4.689 4.120 -0.025 0.000 0.311 40 V C -0.813 175.526 176.094 0.408 0.000 1.120 40 V CA -1.341 61.043 62.300 0.140 0.000 0.980 40 V CB 1.810 33.662 31.823 0.048 0.000 1.033 40 V HN 0.519 nan 8.190 nan 0.000 0.429 41 F N 2.641 122.753 119.950 0.270 0.000 2.553 41 F HA 0.586 5.097 4.527 -0.026 0.000 0.356 41 F C 1.203 177.138 175.800 0.224 0.000 1.142 41 F CA 1.601 59.765 58.000 0.273 0.000 1.322 41 F CB 1.181 40.291 39.000 0.184 0.000 1.126 41 F HN 1.028 nan 8.300 nan 0.000 0.599 42 S N -0.715 115.203 115.700 0.365 0.000 2.688 42 S HA 0.323 4.778 4.470 -0.025 0.000 0.275 42 S C 0.436 175.127 174.600 0.151 0.000 1.175 42 S CA -0.200 58.145 58.200 0.243 0.000 0.818 42 S CB 1.017 64.362 63.200 0.241 0.000 1.157 42 S HN 0.574 nan 8.310 nan 0.000 0.482 43 S N -0.216 115.511 115.700 0.045 0.000 2.500 43 S HA -0.038 4.417 4.470 -0.025 0.000 0.239 43 S C 0.876 175.508 174.600 0.055 0.000 0.989 43 S CA 1.030 59.246 58.200 0.028 0.000 0.951 43 S CB -0.750 62.425 63.200 -0.041 0.000 0.759 43 S HN 0.744 nan 8.310 nan 0.000 0.523 44 E N 1.024 121.273 120.200 0.083 0.000 2.447 44 E HA 0.066 4.401 4.350 -0.025 0.000 0.195 44 E C -0.199 176.455 176.600 0.090 0.000 1.028 44 E CA 0.161 56.616 56.400 0.092 0.000 0.876 44 E CB 0.126 29.906 29.700 0.133 0.000 0.885 44 E HN 0.442 nan 8.360 nan 0.000 0.500 45 T N 1.990 116.613 114.554 0.116 0.000 2.851 45 T HA 0.056 4.390 4.350 -0.025 0.000 0.298 45 T C 0.241 174.999 174.700 0.096 0.000 0.977 45 T CA -0.124 62.038 62.100 0.104 0.000 1.126 45 T CB 1.134 70.103 68.868 0.168 0.000 0.916 45 T HN -0.087 nan 8.240 nan 0.000 0.529 46 T N 3.705 118.297 114.554 0.062 0.000 2.765 46 T HA 0.073 4.408 4.350 -0.025 0.000 0.275 46 T C 1.708 176.459 174.700 0.085 0.000 1.007 46 T CA 0.179 62.313 62.100 0.056 0.000 1.175 46 T CB 0.136 69.025 68.868 0.035 0.000 0.993 46 T HN 0.745 nan 8.240 nan 0.000 0.510 47 A N 4.411 127.275 122.820 0.073 0.000 1.884 47 A HA -0.188 4.117 4.320 -0.025 0.000 0.219 47 A C 2.495 180.129 177.584 0.083 0.000 1.197 47 A CA 2.341 54.424 52.037 0.077 0.000 0.637 47 A CB -1.124 17.908 19.000 0.053 0.000 0.827 47 A HN 0.946 nan 8.150 nan 0.000 0.450 48 S N -0.203 115.537 115.700 0.068 0.000 2.500 48 S HA -0.116 4.339 4.470 -0.025 0.000 0.239 48 S C 1.013 175.668 174.600 0.090 0.000 0.989 48 S CA 1.305 59.544 58.200 0.065 0.000 0.951 48 S CB -0.399 62.830 63.200 0.048 0.000 0.759 48 S HN 0.705 nan 8.310 nan 0.000 0.523 49 E N 0.589 120.861 120.200 0.120 0.000 2.451 49 E HA 0.240 4.575 4.350 -0.025 0.000 0.194 49 E C -0.986 175.785 176.600 0.283 0.000 1.027 49 E CA -0.151 56.352 56.400 0.171 0.000 0.914 49 E CB 0.850 30.637 29.700 0.145 0.000 1.054 49 E HN 0.306 nan 8.360 nan 0.000 0.461 50 V N 2.415 122.463 119.914 0.224 0.000 2.349 50 V HA 0.125 4.230 4.120 -0.025 0.000 0.284 50 V C -0.715 175.427 176.094 0.079 0.000 1.014 50 V CA -0.863 61.567 62.300 0.217 0.000 0.826 50 V CB 1.208 33.155 31.823 0.207 0.000 1.009 50 V HN 0.139 nan 8.190 nan 0.000 0.431 51 D N 3.651 124.069 120.400 0.030 0.000 2.432 51 D HA 0.536 5.161 4.640 -0.025 0.000 0.265 51 D C 0.987 177.252 176.300 -0.059 0.000 1.160 51 D CA 0.410 54.411 54.000 0.001 0.000 0.911 51 D CB 0.792 41.615 40.800 0.038 0.000 1.052 51 D HN 0.723 nan 8.370 nan 0.000 0.508 52 G N 2.279 111.037 108.800 -0.071 0.000 2.199 52 G HA2 -0.314 3.631 3.960 -0.025 0.000 0.254 52 G HA3 -0.314 3.631 3.960 -0.025 0.000 0.254 52 G C 0.287 175.107 174.900 -0.134 0.000 0.982 52 G CA 0.166 45.218 45.100 -0.081 0.000 0.632 52 G HN 0.580 nan 8.290 nan 0.000 0.529 53 Q N 1.034 120.687 119.800 -0.244 0.000 2.394 53 Q HA 0.575 4.900 4.340 -0.025 0.000 0.248 53 Q C 0.532 176.415 176.000 -0.194 0.000 0.992 53 Q CA 0.578 56.178 55.803 -0.338 0.000 0.888 53 Q CB 0.667 28.893 28.738 -0.853 0.000 1.257 53 Q HN 0.223 nan 8.270 nan 0.000 0.462 54 T N 2.465 116.940 114.554 -0.130 0.000 2.817 54 T HA 0.513 4.848 4.350 -0.025 0.000 0.293 54 T C 0.127 174.839 174.700 0.020 0.000 0.964 54 T CA -0.488 61.588 62.100 -0.041 0.000 1.085 54 T CB -0.011 68.843 68.868 -0.023 0.000 0.921 54 T HN 0.480 nan 8.240 nan 0.000 0.502 55 I N 0.457 121.066 120.570 0.065 0.000 2.750 55 I HA 0.620 4.775 4.170 -0.025 0.000 0.308 55 I C -0.743 175.470 176.117 0.159 0.000 1.016 55 I CA -1.548 59.843 61.300 0.152 0.000 1.098 55 I CB 1.514 39.601 38.000 0.145 0.000 1.279 55 I HN 0.584 nan 8.210 nan 0.000 0.454 56 Y N 2.855 123.188 120.300 0.054 0.000 2.350 56 Y HA 0.422 4.957 4.550 -0.025 0.000 0.340 56 Y C -0.511 175.374 175.900 -0.025 0.000 1.006 56 Y CA -0.306 57.795 58.100 0.001 0.000 1.166 56 Y CB 1.249 39.706 38.460 -0.005 0.000 1.168 56 Y HN 0.630 nan 8.280 nan 0.000 0.502 57 T N 9.719 124.015 114.554 -0.431 0.000 2.929 57 T HA 0.186 4.521 4.350 -0.025 0.000 0.331 57 T C -2.015 172.226 174.700 -0.766 0.000 1.120 57 T CA -1.377 60.441 62.100 -0.471 0.000 0.973 57 T CB 0.879 69.617 68.868 -0.216 0.000 1.036 57 T HN 0.559 nan 8.240 nan 0.000 0.502 58 P HA -0.060 nan 4.420 nan 0.000 0.230 58 P C 1.455 178.493 177.300 -0.437 0.000 1.158 58 P CA 0.573 63.080 63.100 -0.988 0.000 0.769 58 P CB 0.044 30.958 31.700 -1.309 0.000 0.807 59 S N -1.355 114.163 115.700 -0.303 0.000 2.562 59 S HA 0.072 4.527 4.470 -0.025 0.000 0.221 59 S C 1.610 176.146 174.600 -0.107 0.000 0.975 59 S CA 0.378 58.494 58.200 -0.140 0.000 0.918 59 S CB -0.573 62.575 63.200 -0.087 0.000 0.772 59 S HN 0.108 nan 8.310 nan 0.000 0.531 60 K N 1.097 121.411 120.400 -0.143 0.000 2.358 60 K HA 0.246 4.551 4.320 -0.025 0.000 0.197 60 K C 0.184 176.750 176.600 -0.057 0.000 1.025 60 K CA -0.034 56.203 56.287 -0.084 0.000 1.104 60 K CB 0.518 32.968 32.500 -0.085 0.000 0.855 60 K HN 0.300 nan 8.250 nan 0.000 0.531 61 S N 1.071 116.728 115.700 -0.071 0.000 2.438 61 S HA 0.047 4.502 4.470 -0.025 0.000 0.316 61 S C 0.680 175.288 174.600 0.014 0.000 1.084 61 S CA -0.737 57.461 58.200 -0.004 0.000 1.107 61 S CB 1.042 64.270 63.200 0.047 0.000 0.981 61 S HN 0.304 nan 8.310 nan 0.000 0.466 62 T N 3.010 117.577 114.554 0.023 0.000 3.816 62 T HA 0.404 4.738 4.350 -0.025 0.000 0.256 62 T C 0.807 175.532 174.700 0.041 0.000 1.117 62 T CA 0.230 62.346 62.100 0.026 0.000 0.973 62 T CB -1.704 67.177 68.868 0.022 0.000 1.070 62 T HN 1.755 nan 8.240 nan 0.000 0.604 63 A N 0.379 123.266 122.820 0.112 0.000 2.484 63 A HA -0.090 4.215 4.320 -0.025 0.000 0.676 63 A C -0.015 177.687 177.584 0.197 0.000 0.757 63 A CA 0.352 52.497 52.037 0.180 0.000 0.894 63 A CB -0.737 18.357 19.000 0.156 0.000 3.675 63 A HN 0.698 nan 8.150 nan 0.000 0.549 64 K N 0.858 121.403 120.400 0.241 0.000 2.507 64 K HA 0.496 4.801 4.320 -0.025 0.000 0.252 64 K C -0.656 176.039 176.600 0.158 0.000 0.943 64 K CA -0.933 55.459 56.287 0.174 0.000 0.808 64 K CB 1.784 34.341 32.500 0.095 0.000 1.142 64 K HN 0.739 nan 8.250 nan 0.000 0.426 65 L N 4.228 125.477 121.223 0.043 0.000 2.513 65 L HA 0.083 4.407 4.340 -0.025 0.000 0.272 65 L C -0.634 176.133 176.870 -0.172 0.000 1.187 65 L CA -0.025 54.631 54.840 -0.307 0.000 0.895 65 L CB 0.196 42.095 42.059 -0.267 0.000 1.147 65 L HN 0.488 nan 8.230 nan 0.000 0.483 66 L N 5.796 126.904 121.223 -0.193 0.000 2.334 66 L HA 0.323 4.648 4.340 -0.025 0.000 0.286 66 L C 0.114 176.933 176.870 -0.086 0.000 1.108 66 L CA 0.295 55.081 54.840 -0.090 0.000 0.875 66 L CB -0.150 41.879 42.059 -0.051 0.000 1.246 66 L HN 0.839 nan 8.230 nan 0.000 0.439 67 S N 2.385 118.047 115.700 -0.063 0.000 2.565 67 S HA 0.693 5.148 4.470 -0.025 0.000 0.274 67 S C 1.142 175.720 174.600 -0.037 0.000 1.309 67 S CA -0.126 58.038 58.200 -0.058 0.000 1.043 67 S CB 1.424 64.596 63.200 -0.046 0.000 0.939 67 S HN 1.213 nan 8.310 nan 0.000 0.504 68 G N 1.113 109.892 108.800 -0.034 0.000 2.284 68 G HA2 -0.082 3.863 3.960 -0.025 0.000 0.230 68 G HA3 -0.082 3.863 3.960 -0.025 0.000 0.230 68 G C 0.242 175.135 174.900 -0.012 0.000 1.021 68 G CA -0.143 44.945 45.100 -0.021 0.000 0.619 68 G HN 1.610 nan 8.290 nan 0.000 0.510 69 A N 0.868 123.683 122.820 -0.008 0.000 2.328 69 A HA 0.802 5.107 4.320 -0.025 0.000 0.284 69 A C 0.595 178.214 177.584 0.057 0.000 1.160 69 A CA 1.201 53.253 52.037 0.024 0.000 0.818 69 A CB 0.555 19.571 19.000 0.028 0.000 1.087 69 A HN 1.729 nan 8.150 nan 0.000 0.504 70 T N -0.340 114.257 114.554 0.073 0.000 2.887 70 T HA 0.848 5.183 4.350 -0.025 0.000 0.292 70 T C -0.601 174.208 174.700 0.183 0.000 1.087 70 T CA -0.721 61.432 62.100 0.087 0.000 1.009 70 T CB 1.557 70.404 68.868 -0.034 0.000 1.203 70 T HN 1.287 nan 8.240 nan 0.000 0.518 71 W N -0.466 120.804 121.300 -0.050 0.000 3.083 71 W HA 0.788 5.433 4.660 -0.025 0.000 0.333 71 W C -1.597 174.866 176.519 -0.093 0.000 1.217 71 W CA -1.276 56.032 57.345 -0.061 0.000 1.170 71 W CB 1.055 30.486 29.460 -0.048 0.000 1.437 71 W HN 0.945 nan 8.180 nan 0.000 0.557 72 S N 2.200 117.892 115.700 -0.014 0.000 2.603 72 S HA 0.672 5.127 4.470 -0.025 0.000 0.274 72 S C -1.861 172.714 174.600 -0.042 0.000 1.168 72 S CA -0.546 57.535 58.200 -0.198 0.000 0.963 72 S CB 1.225 64.304 63.200 -0.201 0.000 1.078 72 S HN 0.577 nan 8.310 nan 0.000 0.477 73 I N 4.037 124.555 120.570 -0.086 0.000 2.619 73 I HA 0.692 4.847 4.170 -0.025 0.000 0.292 73 I C -0.688 175.297 176.117 -0.221 0.000 1.100 73 I CA -0.191 61.039 61.300 -0.116 0.000 1.043 73 I CB 2.156 40.114 38.000 -0.069 0.000 1.239 73 I HN 0.795 nan 8.210 nan 0.000 0.420 74 S N 5.071 120.621 115.700 -0.251 0.000 2.568 74 S HA 0.699 5.154 4.470 -0.025 0.000 0.293 74 S C -1.231 173.215 174.600 -0.257 0.000 1.089 74 S CA -0.593 57.499 58.200 -0.180 0.000 0.945 74 S CB 1.683 64.859 63.200 -0.040 0.000 1.077 74 S HN 0.535 nan 8.310 nan 0.000 0.485 75 Y N -0.343 120.057 120.300 0.168 0.000 2.630 75 Y HA 0.624 5.158 4.550 -0.025 0.000 0.337 75 Y C 1.726 177.692 175.900 0.111 0.000 1.051 75 Y CA -0.647 57.561 58.100 0.180 0.000 1.121 75 Y CB 1.149 39.757 38.460 0.246 0.000 1.299 75 Y HN 0.817 nan 8.280 nan 0.000 0.498 76 G N -0.058 108.917 108.800 0.292 0.000 2.442 76 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.219 76 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.219 76 G C 0.775 175.729 174.900 0.090 0.000 1.141 76 G CA 1.296 46.480 45.100 0.139 0.000 0.763 76 G HN 0.778 nan 8.290 nan 0.000 0.554 77 D N -0.769 119.697 120.400 0.110 0.000 2.324 77 D HA 0.262 4.886 4.640 -0.025 0.000 0.235 77 D C 1.684 178.012 176.300 0.046 0.000 1.095 77 D CA 0.587 54.618 54.000 0.052 0.000 0.871 77 D CB -0.505 40.312 40.800 0.029 0.000 0.906 77 D HN 0.488 nan 8.370 nan 0.000 0.522 78 G N -0.047 108.806 108.800 0.087 0.000 2.176 78 G HA2 -0.312 3.633 3.960 -0.025 0.000 0.253 78 G HA3 -0.312 3.633 3.960 -0.025 0.000 0.253 78 G C 0.537 175.484 174.900 0.079 0.000 0.979 78 G CA 0.504 45.643 45.100 0.065 0.000 0.641 78 G HN 0.829 nan 8.290 nan 0.000 0.530 79 S N -0.225 115.538 115.700 0.104 0.000 2.634 79 S HA 0.841 5.296 4.470 -0.025 0.000 0.261 79 S C 0.314 175.137 174.600 0.371 0.000 1.271 79 S CA 0.911 59.176 58.200 0.108 0.000 0.985 79 S CB 1.970 65.008 63.200 -0.270 0.000 0.968 79 S HN 2.133 nan 8.310 nan 0.000 0.568 80 S N -0.961 114.654 115.700 -0.142 0.000 2.643 80 S HA 0.750 5.205 4.470 -0.025 0.000 0.266 80 S C -1.000 173.154 174.600 -0.745 0.000 1.130 80 S CA -0.420 57.506 58.200 -0.457 0.000 0.817 80 S CB 0.728 63.406 63.200 -0.870 0.000 1.107 80 S HN 1.995 nan 8.310 nan 0.000 0.471 81 S N -0.928 114.129 115.700 -1.071 0.000 2.611 81 S HA 1.006 5.461 4.470 -0.025 0.000 0.268 81 S C -0.062 173.636 174.600 -1.504 0.000 1.156 81 S CA -0.260 57.004 58.200 -1.561 0.000 0.817 81 S CB 0.913 63.635 63.200 -0.797 0.000 1.122 81 S HN 2.440 nan 8.310 nan 0.000 0.466 82 G N 0.601 108.407 108.800 -1.657 0.000 2.441 82 G HA2 0.517 4.462 3.960 -0.025 0.000 0.225 82 G HA3 0.517 4.462 3.960 -0.025 0.000 0.225 82 G C -2.170 172.581 174.900 -0.247 0.000 1.200 82 G CA 0.155 44.909 45.100 -0.576 0.000 0.947 82 G HN 1.104 nan 8.290 nan 0.000 0.484 83 D N -1.694 118.861 120.400 0.258 0.000 2.727 83 D HA 0.733 5.358 4.640 -0.025 0.000 0.264 83 D C -0.741 175.785 176.300 0.378 0.000 1.101 83 D CA -0.940 53.220 54.000 0.266 0.000 1.122 83 D CB 1.576 42.427 40.800 0.084 0.000 1.390 83 D HN 0.746 nan 8.370 nan 0.000 0.606 84 V N -0.287 119.701 119.914 0.123 0.000 2.733 84 V HA 0.407 4.512 4.120 -0.025 0.000 0.306 84 V C -1.377 174.673 176.094 -0.074 0.000 1.084 84 V CA -0.755 61.615 62.300 0.116 0.000 0.905 84 V CB 1.386 33.255 31.823 0.076 0.000 1.010 84 V HN 0.544 nan 8.190 nan 0.000 0.424 85 Y N 1.253 121.619 120.300 0.109 0.000 2.528 85 Y HA 0.695 5.230 4.550 -0.025 0.000 0.335 85 Y C 0.805 176.740 175.900 0.059 0.000 1.093 85 Y CA -0.720 57.444 58.100 0.106 0.000 1.134 85 Y CB 2.300 40.877 38.460 0.196 0.000 1.253 85 Y HN 0.694 nan 8.280 nan 0.000 0.478 86 T N -1.167 113.508 114.554 0.201 0.000 2.859 86 T HA 0.641 4.976 4.350 -0.025 0.000 0.281 86 T C -1.129 173.656 174.700 0.141 0.000 1.005 86 T CA -0.585 61.587 62.100 0.121 0.000 1.025 86 T CB 2.032 70.939 68.868 0.065 0.000 0.977 86 T HN 0.561 nan 8.240 nan 0.000 0.458 87 D N 0.163 120.614 120.400 0.084 0.000 2.671 87 D HA 0.322 4.946 4.640 -0.025 0.000 0.273 87 D C -0.892 175.428 176.300 0.033 0.000 1.264 87 D CA -0.375 53.671 54.000 0.078 0.000 0.788 87 D CB 2.253 43.110 40.800 0.095 0.000 1.324 87 D HN 0.600 nan 8.370 nan 0.000 0.424 88 T N 0.594 115.169 114.554 0.035 0.000 2.870 88 T HA 0.451 4.786 4.350 -0.025 0.000 0.300 88 T C -0.043 174.661 174.700 0.005 0.000 0.989 88 T CA -0.194 61.920 62.100 0.025 0.000 1.139 88 T CB 0.591 69.476 68.868 0.029 0.000 0.920 88 T HN 0.123 nan 8.240 nan 0.000 0.537 89 V N 3.161 123.092 119.914 0.029 0.000 2.638 89 V HA 0.495 4.599 4.120 -0.025 0.000 0.306 89 V C -0.227 175.908 176.094 0.068 0.000 1.052 89 V CA -0.822 61.477 62.300 -0.003 0.000 0.885 89 V CB 2.329 34.138 31.823 -0.023 0.000 0.999 89 V HN 0.922 nan 8.190 nan 0.000 0.424 90 S N 3.097 118.785 115.700 -0.020 0.000 2.473 90 S HA 0.695 5.150 4.470 -0.025 0.000 0.307 90 S C -0.567 173.974 174.600 -0.098 0.000 1.094 90 S CA -0.572 57.635 58.200 0.011 0.000 1.070 90 S CB 1.914 65.125 63.200 0.019 0.000 1.019 90 S HN 0.459 nan 8.310 nan 0.000 0.480 91 V N 2.562 122.414 119.914 -0.103 0.000 2.326 91 V HA 0.616 4.721 4.120 -0.025 0.000 0.281 91 V C 0.952 177.066 176.094 0.033 0.000 1.015 91 V CA -0.031 62.191 62.300 -0.129 0.000 0.823 91 V CB 0.461 32.030 31.823 -0.424 0.000 1.009 91 V HN 1.242 nan 8.190 nan 0.000 0.436 92 G N 3.694 112.534 108.800 0.067 0.000 2.153 92 G HA2 0.017 3.962 3.960 -0.025 0.000 0.252 92 G HA3 0.017 3.962 3.960 -0.025 0.000 0.252 92 G C 1.094 176.068 174.900 0.123 0.000 0.994 92 G CA 0.586 45.764 45.100 0.130 0.000 0.698 92 G HN 2.205 nan 8.290 nan 0.000 0.521 93 G N -2.049 106.803 108.800 0.086 0.000 2.179 93 G HA2 0.035 3.980 3.960 -0.025 0.000 0.220 93 G HA3 0.035 3.980 3.960 -0.025 0.000 0.220 93 G C 0.362 175.314 174.900 0.087 0.000 0.990 93 G CA 0.441 45.587 45.100 0.078 0.000 0.646 93 G HN 1.874 nan 8.290 nan 0.000 0.517 94 L N 2.834 124.123 121.223 0.110 0.000 2.260 94 L HA 0.777 5.102 4.340 -0.025 0.000 0.289 94 L C 0.025 176.967 176.870 0.120 0.000 1.057 94 L CA -0.109 54.799 54.840 0.113 0.000 0.811 94 L CB 1.254 43.397 42.059 0.139 0.000 1.184 94 L HN 0.079 nan 8.230 nan 0.000 0.429 95 T N 4.595 119.190 114.554 0.068 0.000 2.797 95 T HA 0.628 4.963 4.350 -0.025 0.000 0.279 95 T C -0.615 174.092 174.700 0.012 0.000 0.991 95 T CA -0.430 61.710 62.100 0.067 0.000 0.979 95 T CB 1.597 70.490 68.868 0.041 0.000 0.943 95 T HN 0.346 nan 8.240 nan 0.000 0.444 96 V N 3.719 123.649 119.914 0.027 0.000 2.495 96 V HA 0.551 4.656 4.120 -0.025 0.000 0.298 96 V C 0.627 176.718 176.094 -0.004 0.000 1.031 96 V CA -0.953 61.313 62.300 -0.057 0.000 0.871 96 V CB 1.884 33.593 31.823 -0.190 0.000 0.988 96 V HN 1.107 nan 8.190 nan 0.000 0.432 97 T N 0.453 114.996 114.554 -0.019 0.000 2.922 97 T HA 0.577 4.912 4.350 -0.025 0.000 0.285 97 T C 1.023 175.718 174.700 -0.008 0.000 1.005 97 T CA 0.222 62.321 62.100 -0.003 0.000 1.061 97 T CB 1.428 70.296 68.868 -0.001 0.000 1.007 97 T HN 1.866 nan 8.240 nan 0.000 0.502 98 G N 1.054 109.859 108.800 0.008 0.000 2.249 98 G HA2 -0.265 3.679 3.960 -0.025 0.000 0.273 98 G HA3 -0.265 3.679 3.960 -0.025 0.000 0.273 98 G C -0.045 174.854 174.900 -0.001 0.000 1.036 98 G CA 0.434 45.539 45.100 0.009 0.000 0.824 98 G HN 1.116 nan 8.290 nan 0.000 0.504 99 Q N 0.307 120.109 119.800 0.002 0.000 2.311 99 Q HA 0.613 4.937 4.340 -0.025 0.000 0.272 99 Q C 0.596 176.592 176.000 -0.006 0.000 1.012 99 Q CA 0.530 56.332 55.803 -0.001 0.000 0.891 99 Q CB 0.730 29.488 28.738 0.034 0.000 1.201 99 Q HN 1.201 nan 8.270 nan 0.000 0.391 100 A N 4.410 127.219 122.820 -0.019 0.000 2.444 100 A HA 0.418 4.722 4.320 -0.025 0.000 0.273 100 A C -0.721 176.826 177.584 -0.062 0.000 1.136 100 A CA -0.481 51.542 52.037 -0.023 0.000 0.799 100 A CB 0.206 19.184 19.000 -0.037 0.000 1.081 100 A HN 0.575 nan 8.150 nan 0.000 0.509 101 V N 4.527 124.419 119.914 -0.038 0.000 2.328 101 V HA 0.173 4.278 4.120 -0.025 0.000 0.278 101 V C 0.099 176.179 176.094 -0.023 0.000 1.021 101 V CA -0.462 61.779 62.300 -0.098 0.000 0.838 101 V CB 0.927 32.627 31.823 -0.205 0.000 0.999 101 V HN 0.960 nan 8.190 nan 0.000 0.447 102 E N 2.593 122.684 120.200 -0.182 0.000 2.217 102 E HA 0.231 4.566 4.350 -0.025 0.000 0.279 102 E C 0.030 176.660 176.600 0.049 0.000 1.068 102 E CA -0.021 56.175 56.400 -0.340 0.000 0.882 102 E CB 1.075 30.026 29.700 -1.248 0.000 1.039 102 E HN 0.588 nan 8.360 nan 0.000 0.418 103 S N 2.745 118.709 115.700 0.440 0.000 2.422 103 S HA 0.407 4.862 4.470 -0.025 0.000 0.298 103 S C -0.206 174.761 174.600 0.612 0.000 1.118 103 S CA -0.762 57.752 58.200 0.523 0.000 1.083 103 S CB 0.445 63.977 63.200 0.554 0.000 0.971 103 S HN 0.557 nan 8.310 nan 0.000 0.478 104 A N 5.288 128.416 122.820 0.512 0.000 2.444 104 A HA 0.330 4.634 4.320 -0.025 0.000 0.273 104 A C 1.036 178.668 177.584 0.080 0.000 1.136 104 A CA -0.253 51.944 52.037 0.266 0.000 0.799 104 A CB 0.142 19.173 19.000 0.051 0.000 1.081 104 A HN 0.999 nan 8.150 nan 0.000 0.509 105 K N 1.123 121.495 120.400 -0.047 0.000 2.243 105 K HA 0.031 4.335 4.320 -0.025 0.000 0.201 105 K C 0.108 176.657 176.600 -0.086 0.000 1.051 105 K CA 1.038 57.296 56.287 -0.048 0.000 0.970 105 K CB 0.104 32.549 32.500 -0.093 0.000 0.755 105 K HN 0.682 nan 8.250 nan 0.000 0.465 106 K N 0.308 120.603 120.400 -0.176 0.000 2.508 106 K HA 0.445 4.750 4.320 -0.025 0.000 0.260 106 K C -1.508 174.964 176.600 -0.214 0.000 0.949 106 K CA -0.706 55.493 56.287 -0.147 0.000 0.834 106 K CB 3.129 35.538 32.500 -0.151 0.000 1.365 106 K HN -0.274 nan 8.250 nan 0.000 0.437 107 V N 1.304 121.150 119.914 -0.113 0.000 2.841 107 V HA 0.305 4.410 4.120 -0.025 0.000 0.310 107 V C -0.178 175.978 176.094 0.103 0.000 1.090 107 V CA -0.798 61.462 62.300 -0.066 0.000 0.930 107 V CB 2.185 33.935 31.823 -0.121 0.000 1.014 107 V HN 1.019 nan 8.190 nan 0.000 0.425 108 S N 2.484 118.316 115.700 0.220 0.000 2.634 108 S HA 0.203 4.658 4.470 -0.025 0.000 0.261 108 S C 1.283 175.986 174.600 0.172 0.000 1.271 108 S CA 0.197 58.491 58.200 0.157 0.000 0.985 108 S CB 1.123 64.400 63.200 0.127 0.000 0.968 108 S HN 0.666 nan 8.310 nan 0.000 0.568 109 S N 1.290 117.045 115.700 0.093 0.000 2.383 109 S HA -0.122 4.333 4.470 -0.025 0.000 0.229 109 S C 2.181 176.824 174.600 0.072 0.000 1.030 109 S CA 1.514 59.764 58.200 0.083 0.000 1.002 109 S CB -0.800 62.426 63.200 0.043 0.000 0.829 109 S HN 0.867 nan 8.310 nan 0.000 0.467 110 S N 1.122 116.812 115.700 -0.017 0.000 2.428 110 S HA 0.021 4.475 4.470 -0.025 0.000 0.230 110 S C 1.448 176.041 174.600 -0.012 0.000 1.014 110 S CA 0.753 58.904 58.200 -0.082 0.000 0.957 110 S CB -0.593 62.477 63.200 -0.218 0.000 0.784 110 S HN 0.441 nan 8.310 nan 0.000 0.499 111 F N 2.516 122.606 119.950 0.234 0.000 2.259 111 F HA 0.065 4.576 4.527 -0.026 0.000 0.298 111 F C 2.747 178.811 175.800 0.441 0.000 1.088 111 F CA 0.766 58.991 58.000 0.375 0.000 1.358 111 F CB -1.436 37.859 39.000 0.492 0.000 1.040 111 F HN 0.135 nan 8.300 nan 0.000 0.505 112 T N -0.649 114.204 114.554 0.499 0.000 2.867 112 T HA -0.155 4.180 4.350 -0.025 0.000 0.268 112 T C 1.657 176.483 174.700 0.210 0.000 1.057 112 T CA 1.324 63.652 62.100 0.380 0.000 1.136 112 T CB -0.252 68.776 68.868 0.266 0.000 0.874 112 T HN 0.306 nan 8.240 nan 0.000 0.466 113 E N 0.665 120.963 120.200 0.165 0.000 2.427 113 E HA 0.002 4.337 4.350 -0.025 0.000 0.196 113 E C 0.242 176.888 176.600 0.078 0.000 1.028 113 E CA 0.276 56.729 56.400 0.089 0.000 0.864 113 E CB 0.234 29.968 29.700 0.058 0.000 0.813 113 E HN 0.360 nan 8.360 nan 0.000 0.514 114 D N 0.560 121.035 120.400 0.126 0.000 2.456 114 D HA 0.028 4.653 4.640 -0.025 0.000 0.219 114 D C 0.606 176.935 176.300 0.049 0.000 1.126 114 D CA 0.016 54.077 54.000 0.101 0.000 0.890 114 D CB 1.279 42.186 40.800 0.179 0.000 1.025 114 D HN 0.077 nan 8.370 nan 0.000 0.511 115 S N 0.384 116.085 115.700 0.001 0.000 2.522 115 S HA -0.128 4.327 4.470 -0.025 0.000 0.227 115 S C 1.692 176.252 174.600 -0.065 0.000 0.986 115 S CA 0.582 58.749 58.200 -0.054 0.000 0.929 115 S CB -0.071 63.102 63.200 -0.045 0.000 0.769 115 S HN 0.449 nan 8.310 nan 0.000 0.529 116 T N -0.689 113.848 114.554 -0.028 0.000 3.081 116 T HA 0.416 4.751 4.350 -0.025 0.000 0.250 116 T C 0.459 175.144 174.700 -0.025 0.000 1.100 116 T CA -0.218 61.863 62.100 -0.031 0.000 1.038 116 T CB -0.433 68.422 68.868 -0.021 0.000 0.962 116 T HN 0.412 nan 8.240 nan 0.000 0.516 117 I N 2.514 123.084 120.570 -0.000 0.000 2.359 117 I HA 0.312 4.466 4.170 -0.025 0.000 0.284 117 I C -0.168 175.957 176.117 0.013 0.000 1.018 117 I CA -0.720 60.596 61.300 0.027 0.000 1.173 117 I CB 1.694 39.763 38.000 0.115 0.000 1.326 117 I HN -0.037 nan 8.210 nan 0.000 0.462 118 D N 5.090 125.469 120.400 -0.036 0.000 2.340 118 D HA 0.232 4.857 4.640 -0.025 0.000 0.220 118 D C 0.857 177.212 176.300 0.092 0.000 1.039 118 D CA 0.499 54.502 54.000 0.005 0.000 0.866 118 D CB 0.902 41.687 40.800 -0.025 0.000 0.913 118 D HN 0.776 nan 8.370 nan 0.000 0.523 119 G N -0.395 108.278 108.800 -0.211 0.000 2.359 119 G HA2 0.284 4.229 3.960 -0.025 0.000 0.293 119 G HA3 0.284 4.229 3.960 -0.025 0.000 0.293 119 G C -2.083 172.351 174.900 -0.778 0.000 1.300 119 G CA -0.952 43.633 45.100 -0.858 0.000 0.888 119 G HN 0.015 nan 8.290 nan 0.000 0.541 120 L N -0.440 120.125 121.223 -1.097 0.000 2.342 120 L HA 0.854 5.179 4.340 -0.025 0.000 0.271 120 L C -0.377 176.218 176.870 -0.458 0.000 1.008 120 L CA -0.804 53.669 54.840 -0.612 0.000 0.818 120 L CB 1.912 43.648 42.059 -0.539 0.000 1.296 120 L HN 0.655 nan 8.230 nan 0.000 0.427 121 L N 1.693 122.715 121.223 -0.334 0.000 2.342 121 L HA 0.770 5.095 4.340 -0.025 0.000 0.276 121 L C -0.016 176.636 176.870 -0.364 0.000 0.997 121 L CA -0.104 54.473 54.840 -0.438 0.000 0.838 121 L CB 1.230 42.819 42.059 -0.784 0.000 1.224 121 L HN 0.645 nan 8.230 nan 0.000 0.416 122 G N 4.361 113.027 108.800 -0.223 0.000 2.377 122 G HA2 0.522 4.467 3.960 -0.025 0.000 0.299 122 G HA3 0.522 4.467 3.960 -0.025 0.000 0.299 122 G C -0.078 174.741 174.900 -0.135 0.000 1.150 122 G CA -0.411 44.629 45.100 -0.100 0.000 0.847 122 G HN 0.677 nan 8.290 nan 0.000 0.501 123 L N 1.304 122.470 121.223 -0.095 0.000 3.298 123 L HA 0.319 4.644 4.340 -0.025 0.000 0.296 123 L C 1.474 178.444 176.870 0.166 0.000 1.237 123 L CA -0.252 54.519 54.840 -0.115 0.000 1.038 123 L CB 0.313 42.096 42.059 -0.461 0.000 1.423 123 L HN 0.629 nan 8.230 nan 0.000 0.605 124 A N -0.113 122.823 122.820 0.194 0.000 2.336 124 A HA 0.545 4.849 4.320 -0.025 0.000 0.278 124 A C -0.411 177.099 177.584 -0.124 0.000 1.371 124 A CA -0.107 52.038 52.037 0.180 0.000 0.842 124 A CB 0.079 19.255 19.000 0.294 0.000 1.363 124 A HN 0.051 nan 8.150 nan 0.000 0.517 125 F N -0.634 119.323 119.950 0.012 0.000 2.371 125 F HA 0.275 4.786 4.527 -0.026 0.000 0.329 125 F C 1.701 177.482 175.800 -0.032 0.000 1.107 125 F CA 0.426 58.400 58.000 -0.043 0.000 1.137 125 F CB 1.425 40.331 39.000 -0.157 0.000 1.214 125 F HN 0.420 nan 8.300 nan 0.000 0.536 126 S N -0.096 115.690 115.700 0.142 0.000 2.481 126 S HA -0.154 4.301 4.470 -0.025 0.000 0.231 126 S C 2.125 176.750 174.600 0.042 0.000 0.996 126 S CA 1.079 59.315 58.200 0.060 0.000 0.942 126 S CB -0.299 62.922 63.200 0.036 0.000 0.768 126 S HN 0.850 nan 8.310 nan 0.000 0.520 127 T N 1.661 116.244 114.554 0.048 0.000 2.918 127 T HA 0.018 4.353 4.350 -0.025 0.000 0.271 127 T C 1.127 175.817 174.700 -0.016 0.000 1.104 127 T CA 0.854 62.957 62.100 0.006 0.000 1.114 127 T CB -0.328 68.531 68.868 -0.015 0.000 0.855 127 T HN 0.351 nan 8.240 nan 0.000 0.518 128 L N 0.604 121.818 121.223 -0.014 0.000 2.607 128 L HA 0.295 4.620 4.340 -0.025 0.000 0.228 128 L C 0.850 177.722 176.870 0.004 0.000 1.123 128 L CA -0.429 54.388 54.840 -0.037 0.000 0.890 128 L CB -0.255 41.755 42.059 -0.081 0.000 1.103 128 L HN 0.151 nan 8.230 nan 0.000 0.468 129 N N 0.587 119.295 118.700 0.014 0.000 2.412 129 N HA -0.095 4.630 4.740 -0.025 0.000 0.254 129 N C 1.209 176.738 175.510 0.031 0.000 1.232 129 N CA 0.550 53.613 53.050 0.021 0.000 0.880 129 N CB 0.851 39.344 38.487 0.009 0.000 1.076 129 N HN 0.076 nan 8.380 nan 0.000 0.458 130 T N -0.110 114.478 114.554 0.057 0.000 3.122 130 T HA 0.156 4.491 4.350 -0.025 0.000 0.250 130 T C 0.339 175.113 174.700 0.124 0.000 1.067 130 T CA -0.440 61.712 62.100 0.087 0.000 0.966 130 T CB -0.340 68.603 68.868 0.125 0.000 1.002 130 T HN 0.124 nan 8.240 nan 0.000 0.542 131 V N 1.944 121.919 119.914 0.101 0.000 2.637 131 V HA 0.485 4.590 4.120 -0.025 0.000 0.296 131 V C 0.508 176.644 176.094 0.070 0.000 1.046 131 V CA -0.316 62.054 62.300 0.117 0.000 1.066 131 V CB 1.247 33.110 31.823 0.067 0.000 0.968 131 V HN 0.488 nan 8.190 nan 0.000 0.483 132 S N 4.361 120.104 115.700 0.070 0.000 2.568 132 S HA 0.612 5.066 4.470 -0.025 0.000 0.293 132 S C -2.500 172.117 174.600 0.027 0.000 1.089 132 S CA -1.368 56.853 58.200 0.036 0.000 0.945 132 S CB 2.121 65.336 63.200 0.025 0.000 1.077 132 S HN 0.630 nan 8.310 nan 0.000 0.485 133 P HA 0.211 nan 4.420 nan 0.000 0.246 133 P C -0.887 176.418 177.300 0.007 0.000 1.686 133 P CA 0.222 63.327 63.100 0.007 0.000 0.867 133 P CB -0.335 31.365 31.700 0.001 0.000 1.733 134 Q N -0.139 119.665 119.800 0.007 0.000 2.423 134 Q HA 0.397 4.722 4.340 -0.025 0.000 0.278 134 Q C -0.392 175.608 176.000 -0.001 0.000 1.097 134 Q CA -0.901 54.906 55.803 0.007 0.000 0.809 134 Q CB 2.149 30.891 28.738 0.005 0.000 1.391 134 Q HN 0.068 nan 8.270 nan 0.000 0.428 135 Q N 1.153 120.950 119.800 -0.005 0.000 2.257 135 Q HA 0.417 4.742 4.340 -0.025 0.000 0.262 135 Q C -0.781 175.208 176.000 -0.019 0.000 0.997 135 Q CA -0.540 55.253 55.803 -0.016 0.000 0.873 135 Q CB 1.726 30.449 28.738 -0.026 0.000 1.312 135 Q HN 0.361 nan 8.270 nan 0.000 0.450 136 K N 1.133 121.518 120.400 -0.025 0.000 2.202 136 K HA 0.207 4.512 4.320 -0.025 0.000 0.264 136 K C 0.477 177.059 176.600 -0.029 0.000 1.010 136 K CA -0.122 56.148 56.287 -0.029 0.000 0.940 136 K CB 0.472 32.943 32.500 -0.047 0.000 0.983 136 K HN 0.732 nan 8.250 nan 0.000 0.475 137 T N -1.327 113.216 114.554 -0.018 0.000 2.828 137 T HA 0.048 4.383 4.350 -0.025 0.000 0.290 137 T C 1.138 175.843 174.700 0.009 0.000 1.019 137 T CA -0.540 61.560 62.100 -0.001 0.000 1.031 137 T CB 0.328 69.212 68.868 0.027 0.000 1.001 137 T HN 0.510 nan 8.240 nan 0.000 0.531 138 F N 0.834 120.699 119.950 -0.141 0.000 2.161 138 F HA -0.015 4.497 4.527 -0.026 0.000 0.300 138 F C 1.776 177.536 175.800 -0.067 0.000 1.089 138 F CA 1.208 59.106 58.000 -0.169 0.000 1.282 138 F CB -0.467 38.349 39.000 -0.306 0.000 1.010 138 F HN 0.738 nan 8.300 nan 0.000 0.485 139 F N 0.708 120.585 119.950 -0.121 0.000 2.113 139 F HA -0.209 4.303 4.527 -0.024 0.000 0.297 139 F C 2.153 177.894 175.800 -0.098 0.000 1.103 139 F CA 1.534 59.474 58.000 -0.101 0.000 1.248 139 F CB -0.343 38.656 39.000 -0.001 0.000 0.999 139 F HN -0.118 nan 8.300 nan 0.000 0.475 140 D N 0.400 120.673 120.400 -0.212 0.000 2.117 140 D HA -0.198 4.427 4.640 -0.025 0.000 0.197 140 D C 1.728 177.881 176.300 -0.245 0.000 0.987 140 D CA 1.450 55.280 54.000 -0.283 0.000 0.829 140 D CB -0.573 40.148 40.800 -0.133 0.000 0.961 140 D HN 0.419 nan 8.370 nan 0.000 0.460 141 N N -0.462 118.101 118.700 -0.228 0.000 2.309 141 N HA -0.064 4.661 4.740 -0.025 0.000 0.182 141 N C 1.407 176.749 175.510 -0.281 0.000 1.018 141 N CA 0.804 53.717 53.050 -0.228 0.000 0.876 141 N CB 0.143 38.496 38.487 -0.223 0.000 0.972 141 N HN 0.087 nan 8.380 nan 0.000 0.434 142 A N 0.573 123.170 122.820 -0.371 0.000 2.147 142 A HA 0.078 4.383 4.320 -0.025 0.000 0.211 142 A C 1.811 179.297 177.584 -0.164 0.000 1.160 142 A CA 0.335 52.173 52.037 -0.332 0.000 0.781 142 A CB 0.088 18.790 19.000 -0.497 0.000 0.842 142 A HN 0.078 nan 8.150 nan 0.000 0.475 143 K N 0.216 120.495 120.400 -0.201 0.000 2.160 143 K HA -0.165 4.140 4.320 -0.025 0.000 0.206 143 K C 2.130 178.689 176.600 -0.068 0.000 1.047 143 K CA 1.231 57.431 56.287 -0.146 0.000 0.930 143 K CB -0.266 32.080 32.500 -0.257 0.000 0.720 143 K HN 0.463 nan 8.250 nan 0.000 0.450 144 A N 0.877 123.649 122.820 -0.079 0.000 1.972 144 A HA -0.153 4.151 4.320 -0.025 0.000 0.219 144 A C 2.068 179.640 177.584 -0.019 0.000 1.169 144 A CA 2.092 54.102 52.037 -0.045 0.000 0.635 144 A CB -0.344 18.625 19.000 -0.052 0.000 0.810 144 A HN 0.399 nan 8.150 nan 0.000 0.446 145 S N -1.404 114.282 115.700 -0.022 0.000 2.511 145 S HA 0.338 4.793 4.470 -0.025 0.000 0.214 145 S C 0.565 175.189 174.600 0.041 0.000 0.997 145 S CA -0.447 57.754 58.200 0.001 0.000 0.908 145 S CB -0.448 62.743 63.200 -0.016 0.000 0.803 145 S HN 0.332 nan 8.310 nan 0.000 0.504 146 L N 2.340 123.603 121.223 0.068 0.000 2.461 146 L HA 0.176 4.501 4.340 -0.025 0.000 0.272 146 L C 1.097 178.047 176.870 0.134 0.000 1.197 146 L CA -0.309 54.617 54.840 0.143 0.000 0.836 146 L CB 0.342 42.532 42.059 0.218 0.000 1.105 146 L HN 0.114 nan 8.230 nan 0.000 0.477 147 D N -0.006 120.491 120.400 0.162 0.000 2.178 147 D HA -0.063 4.562 4.640 -0.025 0.000 0.202 147 D C 0.490 176.876 176.300 0.143 0.000 0.974 147 D CA 1.019 55.102 54.000 0.137 0.000 0.841 147 D CB 0.307 41.196 40.800 0.148 0.000 0.953 147 D HN 0.341 nan 8.370 nan 0.000 0.478 148 S N -1.173 114.638 115.700 0.185 0.000 2.546 148 S HA 0.373 4.828 4.470 -0.025 0.000 0.272 148 S C -2.730 172.004 174.600 0.223 0.000 1.140 148 S CA -1.357 56.949 58.200 0.176 0.000 0.920 148 S CB 1.895 65.201 63.200 0.177 0.000 1.083 148 S HN -0.263 nan 8.310 nan 0.000 0.476 149 P HA 0.177 nan 4.420 nan 0.000 0.232 149 P C -0.514 177.086 177.300 0.500 0.000 1.738 149 P CA 0.045 63.320 63.100 0.292 0.000 0.948 149 P CB -0.694 31.119 31.700 0.187 0.000 1.943 150 V N -1.068 119.137 119.914 0.485 0.000 3.007 150 V HA 0.857 4.961 4.120 -0.025 0.000 0.311 150 V C -0.759 175.432 176.094 0.162 0.000 1.120 150 V CA -1.549 60.926 62.300 0.293 0.000 0.980 150 V CB 2.211 34.096 31.823 0.103 0.000 1.033 150 V HN 0.131 nan 8.190 nan 0.000 0.429 151 F N 0.322 120.045 119.950 -0.379 0.000 2.603 151 F HA 0.986 5.499 4.527 -0.025 0.000 0.317 151 F C -0.139 175.378 175.800 -0.471 0.000 1.066 151 F CA -0.306 57.336 58.000 -0.597 0.000 0.941 151 F CB 1.868 40.167 39.000 -1.168 0.000 1.291 151 F HN 0.832 nan 8.300 nan 0.000 0.472 152 T N -0.124 114.179 114.554 -0.419 0.000 2.887 152 T HA 0.854 5.189 4.350 -0.025 0.000 0.288 152 T C -0.936 173.538 174.700 -0.377 0.000 1.021 152 T CA -0.616 61.153 62.100 -0.553 0.000 1.000 152 T CB 1.504 69.934 68.868 -0.730 0.000 1.034 152 T HN 1.275 nan 8.240 nan 0.000 0.467 153 A N 1.945 124.478 122.820 -0.479 0.000 2.319 153 A HA 0.655 4.960 4.320 -0.025 0.000 0.310 153 A C -0.717 176.537 177.584 -0.549 0.000 1.152 153 A CA -0.665 51.075 52.037 -0.494 0.000 0.783 153 A CB 1.077 19.993 19.000 -0.140 0.000 1.184 153 A HN 0.835 nan 8.150 nan 0.000 0.474 154 D N 3.401 123.488 120.400 -0.522 0.000 2.443 154 D HA 0.358 4.983 4.640 -0.025 0.000 0.281 154 D C -0.835 175.298 176.300 -0.279 0.000 1.210 154 D CA -0.036 53.812 54.000 -0.253 0.000 0.875 154 D CB 0.093 40.879 40.800 -0.025 0.000 1.125 154 D HN 0.443 nan 8.370 nan 0.000 0.503 155 L N 1.455 122.486 121.223 -0.320 0.000 2.326 155 L HA 0.602 4.927 4.340 -0.025 0.000 0.278 155 L C 1.405 178.198 176.870 -0.128 0.000 1.092 155 L CA -0.723 53.866 54.840 -0.418 0.000 0.810 155 L CB 1.566 43.258 42.059 -0.612 0.000 1.153 155 L HN 0.243 nan 8.230 nan 0.000 0.439 156 G N 0.835 109.628 108.800 -0.010 0.000 2.451 156 G HA2 0.247 4.192 3.960 -0.025 0.000 0.303 156 G HA3 0.247 4.192 3.960 -0.025 0.000 0.303 156 G C -1.480 173.499 174.900 0.132 0.000 1.166 156 G CA -0.293 44.863 45.100 0.094 0.000 0.884 156 G HN 0.477 nan 8.290 nan 0.000 0.514 157 Y N 1.579 121.819 120.300 -0.100 0.000 2.477 157 Y HA 0.264 4.803 4.550 -0.019 0.000 0.349 157 Y C 0.738 176.524 175.900 -0.191 0.000 0.977 157 Y CA -0.689 57.200 58.100 -0.352 0.000 1.214 157 Y CB -0.452 37.669 38.460 -0.564 0.000 1.124 157 Y HN 0.762 nan 8.280 nan 0.000 0.521 158 H N 2.629 121.415 119.070 -0.474 0.000 2.690 158 H HA -0.185 4.356 4.556 -0.026 0.000 0.309 158 H C -0.272 174.931 175.328 -0.209 0.000 1.138 158 H CA 0.830 56.624 56.048 -0.423 0.000 1.142 158 H CB -1.420 27.960 29.762 -0.637 0.000 1.410 158 H HN 0.733 nan 8.280 nan 0.000 0.409 163 G N -1.000 107.806 108.800 0.011 0.000 3.058 163 G HA2 0.750 4.695 3.960 -0.025 0.000 0.282 163 G HA3 0.750 4.695 3.960 -0.025 0.000 0.282 163 G C -1.694 173.152 174.900 -0.089 0.000 1.248 163 G CA -0.539 44.522 45.100 -0.065 0.000 0.822 163 G HN 0.645 nan 8.290 nan 0.000 0.579 164 T N -0.255 114.194 114.554 -0.176 0.000 2.952 164 T HA 0.499 4.834 4.350 -0.025 0.000 0.305 164 T C -1.868 172.636 174.700 -0.325 0.000 1.064 164 T CA -0.185 61.837 62.100 -0.129 0.000 1.008 164 T CB 1.555 70.416 68.868 -0.012 0.000 1.078 164 T HN 0.317 nan 8.240 nan 0.000 0.459 165 Y N 2.055 122.318 120.300 -0.062 0.000 2.331 165 Y HA 0.450 4.986 4.550 -0.024 0.000 0.338 165 Y C 0.786 176.667 175.900 -0.032 0.000 0.992 165 Y CA -0.630 57.420 58.100 -0.083 0.000 1.121 165 Y CB 1.115 39.590 38.460 0.025 0.000 1.184 165 Y HN 0.575 nan 8.280 nan 0.000 0.469 166 N N 2.679 121.340 118.700 -0.064 0.000 2.417 166 N HA 0.562 5.287 4.740 -0.025 0.000 0.300 166 N C -1.756 173.614 175.510 -0.233 0.000 1.102 166 N CA -0.697 52.308 53.050 -0.075 0.000 0.886 166 N CB 1.352 39.529 38.487 -0.517 0.000 1.203 166 N HN 0.290 nan 8.380 nan 0.000 0.496 167 F N 0.341 120.416 119.950 0.208 0.000 2.477 167 F HA 0.482 4.994 4.527 -0.024 0.000 0.335 167 F C 1.084 177.096 175.800 0.354 0.000 1.130 167 F CA -0.334 57.826 58.000 0.266 0.000 0.948 167 F CB 1.915 41.097 39.000 0.303 0.000 1.154 167 F HN 0.708 nan 8.300 nan 0.000 0.439 168 G N 2.647 111.697 108.800 0.416 0.000 2.176 168 G HA2 -0.233 3.712 3.960 -0.025 0.000 0.232 168 G HA3 -0.233 3.712 3.960 -0.025 0.000 0.232 168 G C -0.342 174.846 174.900 0.480 0.000 0.986 168 G CA 0.101 45.464 45.100 0.439 0.000 0.643 168 G HN 0.925 nan 8.290 nan 0.000 0.522 169 F N -1.665 118.394 119.950 0.183 0.000 2.713 169 F HA 0.806 5.318 4.527 -0.025 0.000 0.311 169 F C -0.942 174.958 175.800 0.167 0.000 1.141 169 F CA -2.009 56.084 58.000 0.156 0.000 0.939 169 F CB 1.036 40.122 39.000 0.142 0.000 1.325 169 F HN -0.017 nan 8.300 nan 0.000 0.453 170 I N 2.045 122.718 120.570 0.171 0.000 2.354 170 I HA 0.194 4.349 4.170 -0.025 0.000 0.286 170 I C -0.836 175.433 176.117 0.253 0.000 1.007 170 I CA -0.499 60.882 61.300 0.135 0.000 1.167 170 I CB 1.227 39.358 38.000 0.219 0.000 1.320 170 I HN 0.546 nan 8.210 nan 0.000 0.458 171 D N 5.039 125.551 120.400 0.187 0.000 2.367 171 D HA -0.011 4.614 4.640 -0.025 0.000 0.255 171 D C 1.449 177.760 176.300 0.018 0.000 1.300 171 D CA 0.058 54.179 54.000 0.203 0.000 0.959 171 D CB 0.893 41.804 40.800 0.185 0.000 1.064 171 D HN 0.647 nan 8.370 nan 0.000 0.509 172 T N -0.613 113.941 114.554 0.001 0.000 3.113 172 T HA -0.156 4.179 4.350 -0.025 0.000 0.263 172 T C 1.655 176.062 174.700 -0.489 0.000 1.143 172 T CA 1.184 63.120 62.100 -0.273 0.000 1.090 172 T CB -0.356 68.426 68.868 -0.143 0.000 0.922 172 T HN 0.382 nan 8.240 nan 0.000 0.521 173 T N -1.413 112.975 114.554 -0.278 0.000 3.113 173 T HA 0.438 4.773 4.350 -0.025 0.000 0.256 173 T C 1.964 176.499 174.700 -0.275 0.000 1.131 173 T CA 0.358 62.309 62.100 -0.249 0.000 1.074 173 T CB -0.320 68.480 68.868 -0.113 0.000 0.944 173 T HN 0.444 nan 8.240 nan 0.000 0.516 174 A N 0.344 122.960 122.820 -0.341 0.000 2.178 174 A HA 0.447 4.752 4.320 -0.025 0.000 0.211 174 A C 0.596 178.000 177.584 -0.299 0.000 1.157 174 A CA -0.117 51.763 52.037 -0.262 0.000 0.780 174 A CB -0.356 18.511 19.000 -0.222 0.000 0.828 174 A HN 0.831 nan 8.150 nan 0.000 0.476 175 Y N -3.688 116.328 120.300 -0.474 0.000 2.665 175 Y HA 0.790 5.323 4.550 -0.028 0.000 0.336 175 Y C -0.298 175.478 175.900 -0.206 0.000 1.085 175 Y CA -1.315 56.576 58.100 -0.349 0.000 1.096 175 Y CB 0.418 38.594 38.460 -0.473 0.000 1.301 175 Y HN -0.202 nan 8.280 nan 0.000 0.493 176 T N 1.216 115.793 114.554 0.039 0.000 2.918 176 T HA 0.596 4.930 4.350 -0.025 0.000 0.286 176 T C 0.419 175.176 174.700 0.094 0.000 1.026 176 T CA 0.350 62.433 62.100 -0.028 0.000 1.031 176 T CB 0.980 69.837 68.868 -0.018 0.000 1.046 176 T HN 1.456 nan 8.240 nan 0.000 0.479 177 G N 2.652 111.467 108.800 0.025 0.000 2.550 177 G HA2 -0.186 3.759 3.960 -0.025 0.000 0.277 177 G HA3 -0.186 3.759 3.960 -0.025 0.000 0.277 177 G C -0.017 174.967 174.900 0.139 0.000 1.190 177 G CA 0.059 45.184 45.100 0.042 0.000 0.971 177 G HN 1.561 nan 8.290 nan 0.000 0.559 178 S N -0.939 114.820 115.700 0.099 0.000 2.634 178 S HA 0.775 5.229 4.470 -0.025 0.000 0.296 178 S C -0.202 174.367 174.600 -0.052 0.000 1.104 178 S CA -0.631 57.631 58.200 0.104 0.000 0.920 178 S CB 2.112 65.347 63.200 0.057 0.000 1.111 178 S HN 0.963 nan 8.310 nan 0.000 0.493 179 I N 1.832 122.300 120.570 -0.169 0.000 2.441 179 I HA 0.247 4.402 4.170 -0.025 0.000 0.287 179 I C 0.131 176.032 176.117 -0.360 0.000 1.049 179 I CA 0.044 61.096 61.300 -0.415 0.000 1.381 179 I CB 1.186 38.810 38.000 -0.626 0.000 1.409 179 I HN 0.617 nan 8.210 nan 0.000 0.523 180 T N 5.588 119.938 114.554 -0.341 0.000 2.794 180 T HA 0.428 4.763 4.350 -0.025 0.000 0.280 180 T C -0.716 173.791 174.700 -0.322 0.000 0.987 180 T CA -0.300 61.663 62.100 -0.228 0.000 0.993 180 T CB 0.462 69.263 68.868 -0.112 0.000 0.939 180 T HN 0.139 nan 8.240 nan 0.000 0.449 181 Y N 1.323 121.606 120.300 -0.028 0.000 2.361 181 Y HA 0.583 5.119 4.550 -0.023 0.000 0.332 181 Y C 0.918 176.828 175.900 0.017 0.000 1.101 181 Y CA -0.489 57.592 58.100 -0.031 0.000 1.137 181 Y CB 1.941 40.383 38.460 -0.029 0.000 1.207 181 Y HN 0.507 nan 8.280 nan 0.000 0.463 182 T N 1.573 116.240 114.554 0.189 0.000 2.903 182 T HA 0.769 5.104 4.350 -0.025 0.000 0.299 182 T C -0.055 174.773 174.700 0.212 0.000 1.093 182 T CA -0.453 61.762 62.100 0.191 0.000 1.002 182 T CB 0.757 69.751 68.868 0.210 0.000 1.127 182 T HN 0.850 nan 8.240 nan 0.000 0.488 183 A N 2.257 125.203 122.820 0.210 0.000 2.311 183 A HA 0.698 5.002 4.320 -0.025 0.000 0.269 183 A C 0.438 178.168 177.584 0.242 0.000 1.514 183 A CA -0.040 52.110 52.037 0.188 0.000 0.827 183 A CB -0.401 18.687 19.000 0.145 0.000 1.358 183 A HN 1.026 nan 8.150 nan 0.000 0.549 184 S N -2.576 113.194 115.700 0.117 0.000 2.603 184 S HA 0.445 4.900 4.470 -0.025 0.000 0.274 184 S C 0.014 174.571 174.600 -0.072 0.000 1.168 184 S CA 0.167 58.383 58.200 0.026 0.000 0.963 184 S CB 1.051 64.297 63.200 0.076 0.000 1.078 184 S HN 1.314 nan 8.310 nan 0.000 0.477 185 T N 1.691 116.106 114.554 -0.232 0.000 3.145 185 T HA 0.269 4.603 4.350 -0.025 0.000 0.255 185 T C 1.343 175.906 174.700 -0.227 0.000 1.039 185 T CA -0.169 61.671 62.100 -0.433 0.000 0.928 185 T CB -0.014 68.380 68.868 -0.790 0.000 1.029 185 T HN 0.561 nan 8.240 nan 0.000 0.554 186 K N 1.457 121.793 120.400 -0.106 0.000 2.113 186 K HA -0.108 4.197 4.320 -0.025 0.000 0.208 186 K C 2.082 178.661 176.600 -0.035 0.000 1.047 186 K CA 1.527 57.782 56.287 -0.054 0.000 0.928 186 K CB 0.016 32.512 32.500 -0.006 0.000 0.716 186 K HN 0.344 nan 8.250 nan 0.000 0.446 187 Q N -1.840 117.961 119.800 0.002 0.000 2.247 187 Q HA 0.166 4.491 4.340 -0.025 0.000 0.211 187 Q C 0.765 176.644 176.000 -0.201 0.000 0.861 187 Q CA 0.689 56.493 55.803 0.003 0.000 0.949 187 Q CB 1.766 30.630 28.738 0.209 0.000 1.115 187 Q HN 0.558 nan 8.270 nan 0.000 0.507 188 G N 0.910 109.600 108.800 -0.183 0.000 2.194 188 G HA2 -0.251 3.694 3.960 -0.025 0.000 0.236 188 G HA3 -0.251 3.694 3.960 -0.025 0.000 0.236 188 G C -0.017 174.836 174.900 -0.078 0.000 0.987 188 G CA -0.259 44.715 45.100 -0.211 0.000 0.635 188 G HN 0.281 nan 8.290 nan 0.000 0.520 189 F N -1.084 119.011 119.950 0.241 0.000 2.411 189 F HA 0.639 5.151 4.527 -0.025 0.000 0.324 189 F C 0.573 176.613 175.800 0.400 0.000 1.086 189 F CA -1.225 56.987 58.000 0.355 0.000 1.028 189 F CB 0.697 39.891 39.000 0.324 0.000 1.284 189 F HN -0.002 nan 8.300 nan 0.000 0.501 190 W N 2.070 123.840 121.300 0.783 0.000 1.828 190 W HA 0.213 4.858 4.660 -0.024 0.000 0.470 190 W C -0.022 176.851 176.519 0.590 0.000 0.786 190 W CA -0.134 57.618 57.345 0.679 0.000 1.816 190 W CB -0.232 29.595 29.460 0.612 0.000 1.798 190 W HN 0.300 nan 8.180 nan 0.000 0.252 191 E N 4.003 124.588 120.200 0.642 0.000 2.156 191 E HA 0.241 4.576 4.350 -0.025 0.000 0.279 191 E C -0.249 176.671 176.600 0.533 0.000 0.965 191 E CA -0.667 56.050 56.400 0.529 0.000 0.789 191 E CB 1.017 30.939 29.700 0.370 0.000 1.098 191 E HN 0.334 nan 8.360 nan 0.000 0.397 192 W N 2.246 123.682 121.300 0.227 0.000 3.060 192 W HA 0.557 5.200 4.660 -0.028 0.000 0.346 192 W C -1.576 175.026 176.519 0.139 0.000 1.194 192 W CA -1.176 56.270 57.345 0.169 0.000 1.105 192 W CB 0.341 29.898 29.460 0.161 0.000 1.487 192 W HN 0.233 nan 8.180 nan 0.000 0.592 193 T N 1.739 116.338 114.554 0.074 0.000 2.864 193 T HA 0.287 4.621 4.350 -0.025 0.000 0.299 193 T C -0.259 174.335 174.700 -0.176 0.000 1.011 193 T CA -0.273 61.724 62.100 -0.172 0.000 0.975 193 T CB 1.461 70.337 68.868 0.013 0.000 0.962 193 T HN 0.522 nan 8.240 nan 0.000 0.448 194 S N 1.837 117.183 115.700 -0.590 0.000 2.576 194 S HA 0.191 4.645 4.470 -0.025 0.000 0.276 194 S C 1.536 176.185 174.600 0.082 0.000 1.339 194 S CA -0.252 57.818 58.200 -0.217 0.000 1.039 194 S CB 0.397 63.474 63.200 -0.205 0.000 0.902 194 S HN 0.814 nan 8.310 nan 0.000 0.516 195 T N 1.307 115.999 114.554 0.230 0.000 3.107 195 T HA 0.532 4.867 4.350 -0.025 0.000 0.249 195 T C 0.943 175.818 174.700 0.292 0.000 1.096 195 T CA 0.210 62.455 62.100 0.242 0.000 1.012 195 T CB -0.258 68.763 68.868 0.255 0.000 0.977 195 T HN 1.146 nan 8.240 nan 0.000 0.527 196 G N 0.699 109.648 108.800 0.248 0.000 2.350 196 G HA2 0.420 4.365 3.960 -0.025 0.000 0.276 196 G HA3 0.420 4.365 3.960 -0.025 0.000 0.276 196 G C -2.030 172.702 174.900 -0.281 0.000 1.313 196 G CA -0.515 44.477 45.100 -0.181 0.000 0.903 196 G HN 0.739 nan 8.290 nan 0.000 0.490 197 Y N -2.120 117.575 120.300 -1.009 0.000 2.624 197 Y HA 0.898 5.432 4.550 -0.027 0.000 0.334 197 Y C -0.368 175.123 175.900 -0.681 0.000 1.155 197 Y CA -0.990 56.719 58.100 -0.651 0.000 1.046 197 Y CB 1.126 39.338 38.460 -0.413 0.000 1.316 197 Y HN 1.795 nan 8.280 nan 0.000 0.457 198 A N 1.397 123.943 122.820 -0.457 0.000 2.469 198 A HA 0.847 5.152 4.320 -0.025 0.000 0.299 198 A C -1.873 175.583 177.584 -0.213 0.000 1.098 198 A CA -0.943 50.897 52.037 -0.328 0.000 0.737 198 A CB 1.741 20.672 19.000 -0.116 0.000 1.312 198 A HN 0.851 nan 8.150 nan 0.000 0.414 199 V N 1.926 121.810 119.914 -0.050 0.000 2.384 199 V HA 0.641 4.746 4.120 -0.025 0.000 0.287 199 V C 1.137 177.229 176.094 -0.003 0.000 1.020 199 V CA 0.723 63.067 62.300 0.072 0.000 0.850 199 V CB 0.278 32.183 31.823 0.136 0.000 0.987 199 V HN 2.200 nan 8.190 nan 0.000 0.436 200 G N 5.143 113.951 108.800 0.012 0.000 2.583 200 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.292 200 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.292 200 G C 0.728 175.604 174.900 -0.041 0.000 1.203 200 G CA 0.498 45.583 45.100 -0.026 0.000 0.987 200 G HN 1.616 nan 8.290 nan 0.000 0.554 201 S N 0.780 116.453 115.700 -0.045 0.000 2.573 201 S HA 0.572 5.027 4.470 -0.025 0.000 0.244 201 S C 1.394 175.966 174.600 -0.046 0.000 0.984 201 S CA 0.700 58.873 58.200 -0.045 0.000 1.001 201 S CB 0.567 63.742 63.200 -0.041 0.000 0.788 201 S HN 1.622 nan 8.310 nan 0.000 0.456 202 G N 1.376 110.145 108.800 -0.052 0.000 2.568 202 G HA2 0.462 4.407 3.960 -0.025 0.000 0.212 202 G HA3 0.462 4.407 3.960 -0.025 0.000 0.212 202 G C -0.218 174.645 174.900 -0.063 0.000 1.821 202 G CA -0.213 44.853 45.100 -0.056 0.000 0.904 202 G HN 0.456 nan 8.290 nan 0.000 0.566 203 F N -0.560 119.260 119.950 -0.217 0.000 2.671 203 F HA 0.703 5.212 4.527 -0.030 0.000 0.373 203 F C -0.341 175.293 175.800 -0.278 0.000 1.122 203 F CA -0.894 56.945 58.000 -0.269 0.000 1.082 203 F CB 2.331 41.214 39.000 -0.195 0.000 1.399 203 F HN 0.260 nan 8.300 nan 0.000 0.509 204 S N 1.691 117.246 115.700 -0.241 0.000 2.776 204 S HA 0.534 4.988 4.470 -0.025 0.000 0.284 204 S C -1.310 173.256 174.600 -0.056 0.000 1.160 204 S CA -0.221 57.950 58.200 -0.050 0.000 1.051 204 S CB 0.778 64.027 63.200 0.082 0.000 1.037 204 S HN 0.911 nan 8.310 nan 0.000 0.485 205 T N 3.037 117.568 114.554 -0.039 0.000 3.193 205 T HA 0.451 4.786 4.350 -0.025 0.000 0.332 205 T C -0.886 173.841 174.700 0.045 0.000 1.208 205 T CA -0.362 61.749 62.100 0.018 0.000 1.080 205 T CB 1.441 70.333 68.868 0.040 0.000 1.180 205 T HN 0.438 nan 8.240 nan 0.000 0.469 206 S N 4.251 119.974 115.700 0.039 0.000 2.498 206 S HA 0.453 4.908 4.470 -0.025 0.000 0.281 206 S C 0.140 174.746 174.600 0.011 0.000 1.265 206 S CA -0.188 58.030 58.200 0.030 0.000 1.071 206 S CB -0.451 62.764 63.200 0.026 0.000 0.894 206 S HN 0.511 nan 8.310 nan 0.000 0.491 212 G N 1.427 110.160 108.800 -0.112 0.000 2.663 212 G HA2 0.617 4.562 3.960 -0.025 0.000 0.299 212 G HA3 0.617 4.562 3.960 -0.025 0.000 0.299 212 G C -1.104 173.913 174.900 0.195 0.000 1.372 212 G CA -0.663 44.465 45.100 0.046 0.000 0.781 212 G HN 0.826 nan 8.290 nan 0.000 0.491 213 I N -2.176 118.578 120.570 0.307 0.000 2.648 213 I HA 0.858 5.012 4.170 -0.025 0.000 0.304 213 I C 0.165 176.658 176.117 0.627 0.000 1.009 213 I CA -1.331 60.234 61.300 0.442 0.000 1.114 213 I CB 2.408 40.501 38.000 0.154 0.000 1.293 213 I HN 0.655 nan 8.210 nan 0.000 0.449 214 A N 3.313 126.550 122.820 0.695 0.000 2.279 214 A HA 0.438 4.743 4.320 -0.025 0.000 0.306 214 A C -0.824 177.053 177.584 0.488 0.000 1.300 214 A CA -0.185 52.198 52.037 0.577 0.000 0.925 214 A CB 0.058 19.285 19.000 0.380 0.000 1.152 214 A HN 0.739 nan 8.150 nan 0.000 0.544 215 D N 2.769 123.404 120.400 0.392 0.000 2.440 215 D HA 0.216 4.841 4.640 -0.025 0.000 0.252 215 D C 1.372 177.836 176.300 0.273 0.000 1.180 215 D CA 0.262 54.453 54.000 0.319 0.000 0.894 215 D CB 1.097 42.049 40.800 0.254 0.000 1.111 215 D HN 0.472 nan 8.370 nan 0.000 0.544 216 T N -0.033 114.668 114.554 0.245 0.000 3.025 216 T HA -0.012 4.323 4.350 -0.025 0.000 0.270 216 T C 1.478 176.319 174.700 0.234 0.000 1.126 216 T CA 0.785 63.020 62.100 0.226 0.000 1.105 216 T CB 0.035 69.038 68.868 0.224 0.000 0.884 216 T HN 0.325 nan 8.240 nan 0.000 0.522 217 G N 0.110 109.041 108.800 0.219 0.000 3.502 217 G HA2 0.364 4.309 3.960 -0.025 0.000 0.267 217 G HA3 0.364 4.309 3.960 -0.025 0.000 0.267 217 G C -0.002 175.013 174.900 0.191 0.000 1.090 217 G CA -0.363 44.855 45.100 0.197 0.000 0.795 217 G HN 0.464 nan 8.290 nan 0.000 0.535 218 T N 0.073 114.753 114.554 0.210 0.000 2.807 218 T HA 0.358 4.692 4.350 -0.025 0.000 0.279 218 T C 1.388 176.208 174.700 0.200 0.000 0.993 218 T CA -0.325 61.900 62.100 0.208 0.000 0.970 218 T CB 1.984 70.988 68.868 0.226 0.000 0.950 218 T HN -0.010 nan 8.240 nan 0.000 0.441 219 T N 3.129 117.782 114.554 0.165 0.000 2.701 219 T HA 0.094 4.429 4.350 -0.025 0.000 0.263 219 T C 1.009 175.686 174.700 -0.039 0.000 1.040 219 T CA 1.041 63.200 62.100 0.098 0.000 1.147 219 T CB -0.101 68.786 68.868 0.032 0.000 0.865 219 T HN 0.317 nan 8.240 nan 0.000 0.426 220 L N 0.229 121.364 121.223 -0.146 0.000 2.544 220 L HA 0.566 4.891 4.340 -0.025 0.000 0.256 220 L C -0.539 176.096 176.870 -0.392 0.000 1.097 220 L CA -1.221 53.362 54.840 -0.427 0.000 0.812 220 L CB 0.583 42.196 42.059 -0.743 0.000 1.440 220 L HN 0.104 nan 8.230 nan 0.000 0.496 221 L N 0.811 121.727 121.223 -0.512 0.000 2.277 221 L HA 0.358 4.683 4.340 -0.025 0.000 0.284 221 L C -1.289 175.213 176.870 -0.613 0.000 1.028 221 L CA -0.013 54.550 54.840 -0.463 0.000 0.835 221 L CB 0.086 41.891 42.059 -0.423 0.000 1.215 221 L HN 0.165 nan 8.230 nan 0.000 0.425 222 Y N 5.981 126.101 120.300 -0.299 0.000 2.385 222 Y HA 0.603 5.139 4.550 -0.023 0.000 0.341 222 Y C -0.161 175.530 175.900 -0.348 0.000 0.965 222 Y CA -0.324 57.624 58.100 -0.254 0.000 1.180 222 Y CB 0.998 39.360 38.460 -0.163 0.000 1.139 222 Y HN 0.461 nan 8.280 nan 0.000 0.502 223 L N 5.416 126.518 121.223 -0.202 0.000 2.309 223 L HA 0.635 4.959 4.340 -0.025 0.000 0.261 223 L C -2.417 174.366 176.870 -0.146 0.000 1.021 223 L CA -2.725 51.959 54.840 -0.260 0.000 0.823 223 L CB 2.339 44.174 42.059 -0.373 0.000 1.366 223 L HN 0.334 nan 8.230 nan 0.000 0.423 224 P HA -0.020 nan 4.420 nan 0.000 0.267 224 P C 0.163 177.427 177.300 -0.059 0.000 1.200 224 P CA 0.051 63.105 63.100 -0.076 0.000 0.772 224 P CB 0.682 32.339 31.700 -0.071 0.000 0.855 225 A N 3.575 126.391 122.820 -0.007 0.000 1.896 225 A HA -0.277 4.028 4.320 -0.025 0.000 0.220 225 A C 2.039 179.636 177.584 0.022 0.000 1.206 225 A CA 3.154 55.214 52.037 0.038 0.000 0.647 225 A CB -2.190 16.841 19.000 0.051 0.000 0.828 225 A HN 0.654 nan 8.150 nan 0.000 0.455 226 T N -3.316 111.239 114.554 0.001 0.000 3.023 226 T HA 0.040 4.375 4.350 -0.025 0.000 0.266 226 T C 1.607 176.285 174.700 -0.037 0.000 1.093 226 T CA 1.167 63.274 62.100 0.011 0.000 1.129 226 T CB -0.420 68.461 68.868 0.022 0.000 0.899 226 T HN 0.097 nan 8.240 nan 0.000 0.491 227 V N 1.349 121.182 119.914 -0.135 0.000 2.358 227 V HA -0.085 4.019 4.120 -0.025 0.000 0.246 227 V C 2.891 178.845 176.094 -0.232 0.000 1.047 227 V CA 1.206 63.304 62.300 -0.336 0.000 1.035 227 V CB -0.611 30.895 31.823 -0.529 0.000 0.658 227 V HN 0.387 nan 8.190 nan 0.000 0.452 228 V N -0.191 119.619 119.914 -0.173 0.000 2.515 228 V HA -0.206 3.899 4.120 -0.025 0.000 0.250 228 V C 2.638 178.686 176.094 -0.076 0.000 1.058 228 V CA 2.199 64.402 62.300 -0.161 0.000 1.064 228 V CB -0.395 31.384 31.823 -0.074 0.000 0.675 228 V HN 0.634 nan 8.190 nan 0.000 0.461 229 S N 0.058 115.763 115.700 0.009 0.000 2.406 229 S HA -0.088 4.367 4.470 -0.025 0.000 0.228 229 S C 2.145 176.778 174.600 0.056 0.000 1.020 229 S CA 1.289 59.536 58.200 0.078 0.000 0.965 229 S CB -0.203 63.087 63.200 0.151 0.000 0.798 229 S HN 0.578 nan 8.310 nan 0.000 0.488 230 A N 0.281 123.124 122.820 0.039 0.000 1.908 230 A HA -0.089 4.215 4.320 -0.025 0.000 0.218 230 A C 2.009 179.608 177.584 0.025 0.000 1.181 230 A CA 1.736 53.810 52.037 0.063 0.000 0.627 230 A CB -1.190 17.894 19.000 0.140 0.000 0.818 230 A HN 0.796 nan 8.150 nan 0.000 0.445 231 Y N -1.570 118.631 120.300 -0.165 0.000 2.133 231 Y HA -0.185 4.347 4.550 -0.029 0.000 0.287 231 Y C 1.979 177.629 175.900 -0.417 0.000 1.134 231 Y CA 1.827 59.728 58.100 -0.331 0.000 1.133 231 Y CB -0.334 37.771 38.460 -0.592 0.000 0.987 231 Y HN 0.409 nan 8.280 nan 0.000 0.502 232 W N -0.199 120.987 121.300 -0.190 0.000 3.047 232 W HA 0.157 4.806 4.660 -0.018 0.000 0.250 232 W C 2.296 178.705 176.519 -0.184 0.000 1.314 232 W CA 0.569 57.746 57.345 -0.280 0.000 1.540 232 W CB -0.167 29.064 29.460 -0.381 0.000 1.127 232 W HN 0.138 nan 8.180 nan 0.000 0.679 233 A N -0.158 122.679 122.820 0.029 0.000 2.178 233 A HA -0.170 4.135 4.320 -0.025 0.000 0.218 233 A C 1.827 179.386 177.584 -0.041 0.000 1.157 233 A CA 1.054 53.108 52.037 0.029 0.000 0.689 233 A CB -0.201 18.817 19.000 0.030 0.000 0.787 233 A HN 0.240 nan 8.150 nan 0.000 0.465 234 Q N -0.595 119.107 119.800 -0.163 0.000 2.319 234 Q HA 0.183 4.508 4.340 -0.025 0.000 0.202 234 Q C -0.579 175.316 176.000 -0.174 0.000 0.896 234 Q CA 0.290 55.978 55.803 -0.190 0.000 0.942 234 Q CB 0.606 29.159 28.738 -0.307 0.000 1.083 234 Q HN 0.368 nan 8.270 nan 0.000 0.510 235 V N 1.961 121.816 119.914 -0.098 0.000 2.326 235 V HA 0.086 4.191 4.120 -0.025 0.000 0.281 235 V C 1.224 177.376 176.094 0.095 0.000 1.015 235 V CA -0.110 62.190 62.300 0.000 0.000 0.823 235 V CB 1.500 33.384 31.823 0.102 0.000 1.009 235 V HN 0.203 nan 8.190 nan 0.000 0.436 236 S N 3.019 118.764 115.700 0.074 0.000 2.399 236 S HA -0.049 4.406 4.470 -0.025 0.000 0.231 236 S C 1.239 175.900 174.600 0.102 0.000 1.022 236 S CA 0.800 59.045 58.200 0.074 0.000 0.983 236 S CB -0.082 63.152 63.200 0.056 0.000 0.803 236 S HN 0.946 nan 8.310 nan 0.000 0.480 237 G N 2.230 111.112 108.800 0.137 0.000 2.741 237 G HA2 0.572 4.517 3.960 -0.025 0.000 0.336 237 G HA3 0.572 4.517 3.960 -0.025 0.000 0.336 237 G C -0.610 174.391 174.900 0.168 0.000 1.022 237 G CA -0.847 44.336 45.100 0.138 0.000 1.193 237 G HN 0.635 nan 8.290 nan 0.000 0.455 238 K N -0.622 119.823 120.400 0.075 0.000 2.991 238 K HA 0.249 4.554 4.320 -0.025 0.000 0.309 238 K C -1.163 175.330 176.600 -0.178 0.000 1.122 238 K CA -0.916 55.380 56.287 0.016 0.000 0.879 238 K CB 0.178 32.674 32.500 -0.007 0.000 1.418 238 K HN 0.188 nan 8.250 nan 0.000 0.369 239 S N 0.789 116.253 115.700 -0.394 0.000 2.510 239 S HA 0.197 4.652 4.470 -0.025 0.000 0.279 239 S C -0.496 173.931 174.600 -0.289 0.000 1.284 239 S CA -0.162 57.659 58.200 -0.633 0.000 1.059 239 S CB 0.332 63.119 63.200 -0.688 0.000 0.901 239 S HN 0.532 nan 8.310 nan 0.000 0.491 240 S N 3.938 119.502 115.700 -0.226 0.000 2.498 240 S HA 0.381 4.836 4.470 -0.025 0.000 0.324 240 S C 0.934 175.491 174.600 -0.072 0.000 1.071 240 S CA -0.772 57.365 58.200 -0.104 0.000 1.113 240 S CB 1.051 64.223 63.200 -0.047 0.000 0.976 240 S HN 0.736 nan 8.310 nan 0.000 0.462 241 S N 3.246 118.909 115.700 -0.061 0.000 2.414 241 S HA -0.081 4.374 4.470 -0.025 0.000 0.227 241 S C 2.170 176.757 174.600 -0.022 0.000 1.022 241 S CA 1.326 59.501 58.200 -0.041 0.000 0.958 241 S CB -0.215 62.962 63.200 -0.039 0.000 0.797 241 S HN 0.927 nan 8.310 nan 0.000 0.493 242 S N 1.541 117.229 115.700 -0.021 0.000 2.359 242 S HA -0.089 4.366 4.470 -0.025 0.000 0.224 242 S C 1.778 176.372 174.600 -0.011 0.000 1.035 242 S CA 1.498 59.688 58.200 -0.016 0.000 1.018 242 S CB -0.645 62.545 63.200 -0.016 0.000 0.876 242 S HN 0.356 nan 8.310 nan 0.000 0.448 243 V N 0.766 120.684 119.914 0.005 0.000 2.992 243 V HA 0.432 4.536 4.120 -0.025 0.000 0.250 243 V C 1.586 177.702 176.094 0.037 0.000 1.090 243 V CA 0.517 62.823 62.300 0.010 0.000 1.101 243 V CB -0.793 31.073 31.823 0.072 0.000 0.743 243 V HN 0.817 nan 8.190 nan 0.000 0.468 244 G N -0.426 108.421 108.800 0.079 0.000 2.309 244 G HA2 0.351 4.296 3.960 -0.025 0.000 0.183 244 G HA3 0.351 4.296 3.960 -0.025 0.000 0.183 244 G C 0.213 175.241 174.900 0.213 0.000 1.063 244 G CA -0.237 44.924 45.100 0.102 0.000 0.768 244 G HN 1.392 nan 8.290 nan 0.000 0.490 245 G N -1.641 107.234 108.800 0.126 0.000 2.359 245 G HA2 0.491 4.436 3.960 -0.025 0.000 0.293 245 G HA3 0.491 4.436 3.960 -0.025 0.000 0.293 245 G C -0.853 173.921 174.900 -0.210 0.000 1.300 245 G CA -0.592 44.524 45.100 0.027 0.000 0.888 245 G HN 0.800 nan 8.290 nan 0.000 0.541 246 Y N 0.277 120.331 120.300 -0.411 0.000 2.402 246 Y HA 0.427 4.964 4.550 -0.023 0.000 0.333 246 Y C 1.261 176.789 175.900 -0.621 0.000 1.076 246 Y CA 0.471 58.193 58.100 -0.630 0.000 1.299 246 Y CB 1.301 39.008 38.460 -1.256 0.000 1.197 246 Y HN 0.622 nan 8.280 nan 0.000 0.517 247 V N 2.474 122.253 119.914 -0.225 0.000 3.019 247 V HA 0.860 4.965 4.120 -0.025 0.000 0.317 247 V C -0.953 175.153 176.094 0.020 0.000 1.094 247 V CA -1.233 61.005 62.300 -0.103 0.000 1.000 247 V CB 2.019 33.821 31.823 -0.036 0.000 1.060 247 V HN 0.609 nan 8.190 nan 0.000 0.443 248 F N -0.311 119.589 119.950 -0.082 0.000 2.668 248 F HA 0.955 5.469 4.527 -0.021 0.000 0.309 248 F C -3.216 172.623 175.800 0.064 0.000 1.117 248 F CA -2.798 55.209 58.000 0.013 0.000 0.951 248 F CB 1.027 40.085 39.000 0.097 0.000 1.323 248 F HN 0.394 nan 8.300 nan 0.000 0.451 249 P HA 0.101 nan 4.420 nan 0.000 0.267 249 P C 0.448 177.772 177.300 0.041 0.000 1.205 249 P CA -0.115 63.004 63.100 0.031 0.000 0.765 249 P CB 0.835 32.601 31.700 0.109 0.000 0.828 250 c N 1.672 120.210 118.600 -0.104 0.000 2.409 250 c HA -0.108 4.447 4.570 -0.025 0.000 0.284 250 c C 2.706 176.885 174.090 0.147 0.000 1.354 250 c CA 1.276 57.591 56.329 -0.024 0.000 1.787 250 c CB -1.726 40.756 42.510 -0.045 0.000 1.900 250 c HN 0.595 nan 8.230 nan 0.000 0.520 251 S N 0.778 116.554 115.700 0.127 0.000 2.400 251 S HA -0.017 4.438 4.470 -0.025 0.000 0.232 251 S C 1.161 175.868 174.600 0.178 0.000 1.025 251 S CA 0.925 59.202 58.200 0.129 0.000 0.993 251 S CB -0.282 62.977 63.200 0.099 0.000 0.808 251 S HN 0.739 nan 8.310 nan 0.000 0.478 252 A N 1.788 124.772 122.820 0.273 0.000 2.440 252 A HA 0.405 4.710 4.320 -0.025 0.000 0.251 252 A C 0.301 178.004 177.584 0.198 0.000 1.089 252 A CA -0.150 52.035 52.037 0.247 0.000 0.779 252 A CB 0.090 19.300 19.000 0.349 0.000 1.022 252 A HN 0.199 nan 8.150 nan 0.000 0.492 253 T N 4.351 118.976 114.554 0.119 0.000 2.738 253 T HA 0.352 4.687 4.350 -0.025 0.000 0.294 253 T C 0.230 174.946 174.700 0.028 0.000 0.914 253 T CA 0.188 62.338 62.100 0.082 0.000 1.052 253 T CB -0.456 68.447 68.868 0.057 0.000 0.897 253 T HN 0.420 nan 8.240 nan 0.000 0.522 254 L N 6.316 127.547 121.223 0.014 0.000 2.397 254 L HA 0.318 4.642 4.340 -0.025 0.000 0.271 254 L C -1.624 175.216 176.870 -0.051 0.000 1.148 254 L CA -2.053 52.743 54.840 -0.073 0.000 0.825 254 L CB 0.160 42.175 42.059 -0.074 0.000 1.117 254 L HN 0.347 nan 8.230 nan 0.000 0.456 255 P HA 0.098 nan 4.420 nan 0.000 0.272 255 P C -0.590 176.759 177.300 0.081 0.000 1.240 255 P CA -0.592 62.471 63.100 -0.063 0.000 0.791 255 P CB 0.656 32.254 31.700 -0.171 0.000 0.978 256 S N 0.530 116.265 115.700 0.059 0.000 2.600 256 S HA 0.443 4.898 4.470 -0.025 0.000 0.265 256 S C -0.569 174.157 174.600 0.209 0.000 1.325 256 S CA -0.375 57.871 58.200 0.076 0.000 1.002 256 S CB 0.038 63.233 63.200 -0.009 0.000 0.921 256 S HN 0.392 nan 8.310 nan 0.000 0.554 257 F N 0.554 120.509 119.950 0.007 0.000 2.529 257 F HA 0.530 5.042 4.527 -0.024 0.000 0.320 257 F C -0.378 175.462 175.800 0.067 0.000 1.118 257 F CA -0.276 57.743 58.000 0.031 0.000 0.915 257 F CB 2.009 40.924 39.000 -0.140 0.000 1.161 257 F HN 0.670 nan 8.300 nan 0.000 0.445 258 T N 7.081 121.374 114.554 -0.436 0.000 2.823 258 T HA 0.546 4.881 4.350 -0.025 0.000 0.279 258 T C -1.084 173.498 174.700 -0.196 0.000 0.998 258 T CA -0.245 61.715 62.100 -0.232 0.000 0.994 258 T CB 0.726 69.510 68.868 -0.140 0.000 0.960 258 T HN 0.412 nan 8.240 nan 0.000 0.448 259 F N -0.081 119.882 119.950 0.023 0.000 2.546 259 F HA 0.847 5.361 4.527 -0.021 0.000 0.320 259 F C 0.257 176.169 175.800 0.187 0.000 1.076 259 F CA -1.494 56.611 58.000 0.174 0.000 0.928 259 F CB 0.915 40.140 39.000 0.375 0.000 1.189 259 F HN 0.612 nan 8.300 nan 0.000 0.465 260 G N 1.500 110.577 108.800 0.462 0.000 2.372 260 G HA2 0.528 4.472 3.960 -0.025 0.000 0.283 260 G HA3 0.528 4.472 3.960 -0.025 0.000 0.283 260 G C -1.483 173.571 174.900 0.257 0.000 1.177 260 G CA -0.744 44.529 45.100 0.289 0.000 0.842 260 G HN 0.716 nan 8.290 nan 0.000 0.503 261 V N 3.067 123.007 119.914 0.042 0.000 2.376 261 V HA 0.636 4.741 4.120 -0.025 0.000 0.287 261 V C 1.237 177.352 176.094 0.035 0.000 1.015 261 V CA 0.206 62.545 62.300 0.065 0.000 0.834 261 V CB 0.284 31.997 31.823 -0.184 0.000 1.001 261 V HN 1.427 nan 8.190 nan 0.000 0.428 262 G N 5.189 114.055 108.800 0.110 0.000 2.698 262 G HA2 -0.376 3.569 3.960 -0.025 0.000 0.346 262 G HA3 -0.376 3.569 3.960 -0.025 0.000 0.346 262 G C 1.227 176.122 174.900 -0.008 0.000 1.287 262 G CA 1.165 46.304 45.100 0.064 0.000 0.990 262 G HN 1.394 nan 8.290 nan 0.000 0.545 263 S N 0.479 116.152 115.700 -0.045 0.000 2.603 263 S HA 0.603 5.058 4.470 -0.025 0.000 0.220 263 S C 1.080 175.580 174.600 -0.166 0.000 0.967 263 S CA 1.132 59.266 58.200 -0.110 0.000 0.920 263 S CB 0.044 63.196 63.200 -0.080 0.000 0.773 263 S HN 1.790 nan 8.310 nan 0.000 0.529 264 A N 2.026 124.759 122.820 -0.146 0.000 2.252 264 A HA 0.781 5.086 4.320 -0.025 0.000 0.305 264 A C 0.101 177.535 177.584 -0.250 0.000 1.097 264 A CA -0.889 51.037 52.037 -0.185 0.000 0.849 264 A CB 0.699 19.607 19.000 -0.153 0.000 1.142 264 A HN 0.330 nan 8.150 nan 0.000 0.499 265 R N 0.539 120.875 120.500 -0.274 0.000 2.561 265 R HA 0.469 4.794 4.340 -0.025 0.000 0.297 265 R C -1.512 174.557 176.300 -0.384 0.000 0.969 265 R CA -0.574 55.330 56.100 -0.327 0.000 0.879 265 R CB 1.347 31.463 30.300 -0.306 0.000 1.178 265 R HN 0.537 nan 8.270 nan 0.000 0.445 266 I N 3.226 123.422 120.570 -0.623 0.000 2.354 266 I HA 0.320 4.475 4.170 -0.025 0.000 0.292 266 I C 0.135 175.944 176.117 -0.513 0.000 0.989 266 I CA -1.001 59.899 61.300 -0.667 0.000 1.188 266 I CB 1.795 39.094 38.000 -1.167 0.000 1.342 266 I HN 0.195 nan 8.210 nan 0.000 0.457 267 V N 7.232 126.983 119.914 -0.272 0.000 2.334 267 V HA 0.396 4.501 4.120 -0.025 0.000 0.281 267 V C 0.382 176.403 176.094 -0.122 0.000 1.016 267 V CA -0.645 61.557 62.300 -0.163 0.000 0.832 267 V CB 1.468 33.203 31.823 -0.146 0.000 0.999 267 V HN 0.427 nan 8.190 nan 0.000 0.439 268 I N 7.515 128.076 120.570 -0.014 0.000 2.452 268 I HA 0.221 4.376 4.170 -0.025 0.000 0.287 268 I C -2.184 173.820 176.117 -0.189 0.000 1.079 268 I CA -1.469 59.788 61.300 -0.072 0.000 1.387 268 I CB 0.761 38.850 38.000 0.148 0.000 1.404 268 I HN 0.379 nan 8.210 nan 0.000 0.522 269 P HA 0.061 nan 4.420 nan 0.000 0.271 269 P C 1.063 178.241 177.300 -0.202 0.000 1.218 269 P CA -0.111 62.734 63.100 -0.425 0.000 0.780 269 P CB 0.937 32.240 31.700 -0.661 0.000 0.901 270 G N 2.226 110.984 108.800 -0.070 0.000 2.556 270 G HA2 -0.317 3.628 3.960 -0.025 0.000 0.220 270 G HA3 -0.317 3.628 3.960 -0.025 0.000 0.220 270 G C 0.998 175.951 174.900 0.087 0.000 1.156 270 G CA 0.962 46.075 45.100 0.022 0.000 0.766 270 G HN 0.444 nan 8.290 nan 0.000 0.583 271 D N -0.511 119.949 120.400 0.101 0.000 2.264 271 D HA -0.063 4.562 4.640 -0.025 0.000 0.208 271 D C 2.033 178.533 176.300 0.332 0.000 0.966 271 D CA 0.556 54.693 54.000 0.228 0.000 0.864 271 D CB -0.211 40.727 40.800 0.230 0.000 0.933 271 D HN 0.386 nan 8.370 nan 0.000 0.499 272 Y N 0.589 120.837 120.300 -0.087 0.000 2.352 272 Y HA -0.013 4.527 4.550 -0.016 0.000 0.292 272 Y C 2.292 178.314 175.900 0.203 0.000 1.136 272 Y CA 0.061 58.157 58.100 -0.006 0.000 1.227 272 Y CB -0.497 37.912 38.460 -0.085 0.000 0.991 272 Y HN 0.026 nan 8.280 nan 0.000 0.545 273 I N -0.875 119.882 120.570 0.311 0.000 3.226 273 I HA -0.072 4.083 4.170 -0.025 0.000 0.277 273 I C 0.496 176.847 176.117 0.390 0.000 1.243 273 I CA 0.335 61.768 61.300 0.221 0.000 1.459 273 I CB -0.014 37.966 38.000 -0.034 0.000 1.093 273 I HN -0.086 nan 8.210 nan 0.000 0.453 274 D N 0.838 121.503 120.400 0.442 0.000 2.359 274 D HA -0.071 4.554 4.640 -0.025 0.000 0.250 274 D C 0.628 177.275 176.300 0.578 0.000 1.264 274 D CA 0.198 54.578 54.000 0.633 0.000 0.911 274 D CB 0.559 41.694 40.800 0.557 0.000 1.056 274 D HN 0.043 nan 8.370 nan 0.000 0.499 275 F N 2.964 123.179 119.950 0.443 0.000 2.473 275 F HA 0.280 4.790 4.527 -0.028 0.000 0.294 275 F C 1.223 177.194 175.800 0.284 0.000 1.103 275 F CA 1.088 59.293 58.000 0.341 0.000 1.442 275 F CB 0.312 39.528 39.000 0.359 0.000 1.097 275 F HN 0.509 nan 8.300 nan 0.000 0.547 276 G N -0.588 108.375 108.800 0.272 0.000 2.350 276 G HA2 0.242 4.187 3.960 -0.025 0.000 0.304 276 G HA3 0.242 4.187 3.960 -0.025 0.000 0.304 276 G C -3.184 171.772 174.900 0.092 0.000 1.421 276 G CA -1.085 44.075 45.100 0.100 0.000 0.934 276 G HN -0.208 nan 8.290 nan 0.000 0.632 277 P HA 0.296 nan 4.420 nan 0.000 0.272 277 P C 1.434 178.746 177.300 0.019 0.000 1.230 277 P CA -0.464 62.631 63.100 -0.008 0.000 0.788 277 P CB 0.651 32.336 31.700 -0.025 0.000 0.949 278 I N -1.978 118.597 120.570 0.009 0.000 2.546 278 I HA 0.022 4.177 4.170 -0.025 0.000 0.255 278 I C 0.732 176.836 176.117 -0.022 0.000 1.163 278 I CA 1.212 62.515 61.300 0.005 0.000 1.457 278 I CB -0.111 37.894 38.000 0.009 0.000 1.092 278 I HN 0.082 nan 8.210 nan 0.000 0.434 279 S N -0.263 115.424 115.700 -0.022 0.000 2.570 279 S HA 0.445 4.899 4.470 -0.025 0.000 0.286 279 S C -0.221 174.365 174.600 -0.024 0.000 1.099 279 S CA -0.562 57.623 58.200 -0.025 0.000 0.913 279 S CB 1.699 64.884 63.200 -0.024 0.000 1.085 279 S HN 0.266 nan 8.310 nan 0.000 0.480 280 T N 2.199 116.738 114.554 -0.026 0.000 2.871 280 T HA 0.421 4.756 4.350 -0.025 0.000 0.296 280 T C 0.972 175.658 174.700 -0.023 0.000 0.998 280 T CA 1.413 63.496 62.100 -0.027 0.000 1.162 280 T CB 0.161 69.012 68.868 -0.028 0.000 0.947 280 T HN 1.309 nan 8.240 nan 0.000 0.536 281 G N 3.078 111.865 108.800 -0.023 0.000 2.255 281 G HA2 -0.190 3.754 3.960 -0.025 0.000 0.239 281 G HA3 -0.190 3.754 3.960 -0.025 0.000 0.239 281 G C 0.178 175.067 174.900 -0.019 0.000 1.083 281 G CA -0.224 44.865 45.100 -0.019 0.000 0.826 281 G HN 1.090 nan 8.290 nan 0.000 0.493 282 S N -2.031 113.618 115.700 -0.086 0.000 3.906 282 S HA -0.188 4.267 4.470 -0.025 0.000 0.855 282 S C 0.800 175.280 174.600 -0.199 0.000 1.225 282 S CA 0.735 58.850 58.200 -0.143 0.000 0.956 282 S CB -0.519 62.632 63.200 -0.082 0.000 1.378 282 S HN 1.413 nan 8.310 nan 0.000 0.294 283 c N 4.253 122.588 118.600 -0.442 0.000 2.470 283 c HA 0.757 5.312 4.570 -0.025 0.000 0.341 283 c C 0.128 174.020 174.090 -0.329 0.000 1.190 283 c CA -0.700 55.362 56.329 -0.446 0.000 1.904 283 c CB 0.996 43.049 42.510 -0.762 0.000 2.354 283 c HN 0.789 nan 8.230 nan 0.000 0.509 284 F N 1.592 121.494 119.950 -0.080 0.000 2.408 284 F HA 0.570 5.082 4.527 -0.024 0.000 0.344 284 F C 0.705 176.732 175.800 0.379 0.000 1.112 284 F CA -0.132 57.933 58.000 0.108 0.000 1.096 284 F CB 0.685 39.766 39.000 0.136 0.000 1.129 284 F HN 0.687 nan 8.300 nan 0.000 0.486 285 G N 2.832 111.412 108.800 -0.367 0.000 2.467 285 G HA2 0.381 4.326 3.960 -0.025 0.000 0.257 285 G HA3 0.381 4.326 3.960 -0.025 0.000 0.257 285 G C 0.788 175.665 174.900 -0.039 0.000 1.227 285 G CA -0.248 44.926 45.100 0.124 0.000 0.835 285 G HN 1.022 nan 8.290 nan 0.000 0.556 286 G N 0.155 109.063 108.800 0.180 0.000 2.712 286 G HA2 0.152 4.097 3.960 -0.025 0.000 0.212 286 G HA3 0.152 4.097 3.960 -0.025 0.000 0.212 286 G C 0.554 175.302 174.900 -0.252 0.000 1.142 286 G CA -0.031 45.031 45.100 -0.062 0.000 0.789 286 G HN 0.512 nan 8.290 nan 0.000 0.535 287 I N 1.047 121.511 120.570 -0.177 0.000 2.362 287 I HA 0.371 4.526 4.170 -0.025 0.000 0.289 287 I C -0.700 175.345 176.117 -0.120 0.000 0.994 287 I CA -0.573 60.513 61.300 -0.356 0.000 1.158 287 I CB 1.728 39.297 38.000 -0.718 0.000 1.315 287 I HN -0.013 nan 8.210 nan 0.000 0.451 288 Q N 3.456 123.112 119.800 -0.239 0.000 2.544 288 Q HA 0.438 4.763 4.340 -0.025 0.000 0.291 288 Q C -0.575 175.476 176.000 0.084 0.000 1.068 288 Q CA -0.703 55.094 55.803 -0.009 0.000 0.785 288 Q CB 2.267 31.006 28.738 0.001 0.000 1.481 288 Q HN 0.612 nan 8.270 nan 0.000 0.430 295 A N 2.022 124.847 122.820 0.008 0.000 1.908 295 A HA 0.306 4.610 4.320 -0.025 0.000 0.218 295 A C 2.112 179.689 177.584 -0.012 0.000 1.181 295 A CA 1.987 54.025 52.037 0.001 0.000 0.627 295 A CB -1.440 17.570 19.000 0.018 0.000 0.818 295 A HN 1.135 nan 8.150 nan 0.000 0.445 296 G N -1.147 107.644 108.800 -0.016 0.000 2.880 296 G HA2 0.164 4.109 3.960 -0.025 0.000 0.209 296 G HA3 0.164 4.109 3.960 -0.025 0.000 0.209 296 G C 1.329 176.194 174.900 -0.058 0.000 1.157 296 G CA 0.588 45.672 45.100 -0.028 0.000 0.779 296 G HN 0.458 nan 8.290 nan 0.000 0.539 297 I N 0.129 120.638 120.570 -0.101 0.000 2.286 297 I HA 0.114 4.269 4.170 -0.025 0.000 0.245 297 I C 2.389 178.461 176.117 -0.075 0.000 1.104 297 I CA 1.429 62.651 61.300 -0.130 0.000 1.397 297 I CB 0.149 38.002 38.000 -0.246 0.000 1.072 297 I HN 0.321 nan 8.210 nan 0.000 0.417 298 G N 0.712 109.478 108.800 -0.057 0.000 2.284 298 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.216 298 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.216 298 G C 0.215 175.097 174.900 -0.031 0.000 1.009 298 G CA 0.002 45.085 45.100 -0.029 0.000 0.625 298 G HN 0.274 nan 8.290 nan 0.000 0.501 299 I N 1.062 121.597 120.570 -0.058 0.000 2.722 299 I HA 0.409 4.564 4.170 -0.025 0.000 0.295 299 I C -1.043 175.023 176.117 -0.085 0.000 1.161 299 I CA -1.006 60.257 61.300 -0.061 0.000 1.032 299 I CB 1.877 39.835 38.000 -0.069 0.000 1.244 299 I HN 0.181 nan 8.210 nan 0.000 0.421 300 N N 6.667 125.316 118.700 -0.085 0.000 2.497 300 N HA 0.441 5.165 4.740 -0.025 0.000 0.271 300 N C -1.190 174.247 175.510 -0.121 0.000 1.142 300 N CA -0.079 52.888 53.050 -0.139 0.000 0.965 300 N CB 1.018 39.387 38.487 -0.195 0.000 1.077 300 N HN 0.324 nan 8.380 nan 0.000 0.462 301 I N 2.766 123.261 120.570 -0.125 0.000 2.411 301 I HA 0.226 4.381 4.170 -0.025 0.000 0.284 301 I C -0.850 175.201 176.117 -0.110 0.000 1.012 301 I CA -0.559 60.742 61.300 0.002 0.000 1.119 301 I CB 0.936 39.002 38.000 0.110 0.000 1.261 301 I HN 0.405 nan 8.210 nan 0.000 0.448 302 F N 5.162 125.176 119.950 0.106 0.000 2.509 302 F HA 0.372 4.882 4.527 -0.028 0.000 0.350 302 F C 1.299 177.184 175.800 0.142 0.000 1.220 302 F CA -0.142 57.910 58.000 0.087 0.000 1.151 302 F CB 0.270 39.387 39.000 0.194 0.000 1.379 302 F HN 0.485 nan 8.300 nan 0.000 0.610 303 G N 1.459 110.376 108.800 0.195 0.000 2.510 303 G HA2 0.046 3.991 3.960 -0.025 0.000 0.280 303 G HA3 0.046 3.991 3.960 -0.025 0.000 0.280 303 G C 0.603 175.619 174.900 0.193 0.000 1.386 303 G CA -0.455 44.759 45.100 0.190 0.000 1.047 303 G HN 0.392 nan 8.290 nan 0.000 0.527 304 D N -1.036 119.485 120.400 0.202 0.000 2.178 304 D HA -0.125 4.500 4.640 -0.025 0.000 0.201 304 D C 2.689 179.135 176.300 0.243 0.000 0.980 304 D CA 0.564 54.711 54.000 0.246 0.000 0.842 304 D CB -0.230 40.795 40.800 0.376 0.000 0.948 304 D HN 0.056 nan 8.370 nan 0.000 0.472 305 V N 1.260 121.290 119.914 0.195 0.000 2.380 305 V HA -0.278 3.827 4.120 -0.025 0.000 0.251 305 V C 2.432 178.682 176.094 0.260 0.000 1.063 305 V CA 1.989 64.417 62.300 0.213 0.000 1.055 305 V CB -0.633 31.229 31.823 0.066 0.000 0.657 305 V HN 0.222 nan 8.190 nan 0.000 0.455 306 A N -0.533 122.423 122.820 0.227 0.000 1.878 306 A HA 0.012 4.317 4.320 -0.025 0.000 0.213 306 A C 2.127 179.940 177.584 0.381 0.000 1.192 306 A CA 1.188 53.417 52.037 0.319 0.000 0.619 306 A CB -0.396 18.750 19.000 0.242 0.000 0.837 306 A HN 0.473 nan 8.150 nan 0.000 0.446 307 L N 0.332 121.737 121.223 0.303 0.000 2.141 307 L HA -0.169 4.156 4.340 -0.025 0.000 0.209 307 L C 2.473 179.458 176.870 0.192 0.000 1.094 307 L CA 1.718 56.709 54.840 0.252 0.000 0.763 307 L CB -0.528 41.633 42.059 0.170 0.000 0.908 307 L HN 0.563 nan 8.230 nan 0.000 0.437 308 K N 0.865 121.385 120.400 0.201 0.000 2.442 308 K HA -0.020 4.285 4.320 -0.025 0.000 0.198 308 K C 1.690 178.484 176.600 0.324 0.000 1.042 308 K CA 1.085 57.477 56.287 0.176 0.000 0.958 308 K CB -0.120 32.465 32.500 0.141 0.000 0.766 308 K HN 0.197 nan 8.250 nan 0.000 0.474 309 A N 0.928 123.991 122.820 0.404 0.000 2.238 309 A HA 0.384 4.689 4.320 -0.025 0.000 0.208 309 A C 0.855 178.569 177.584 0.217 0.000 1.177 309 A CA 0.337 52.580 52.037 0.343 0.000 0.804 309 A CB -0.085 19.039 19.000 0.208 0.000 0.823 309 A HN 0.485 nan 8.150 nan 0.000 0.482 310 A N -1.387 121.567 122.820 0.224 0.000 2.435 310 A HA 0.680 4.985 4.320 -0.025 0.000 0.296 310 A C -0.989 176.666 177.584 0.118 0.000 1.147 310 A CA -0.617 51.529 52.037 0.182 0.000 0.775 310 A CB 0.576 19.755 19.000 0.298 0.000 1.340 310 A HN 0.415 nan 8.150 nan 0.000 0.427 311 F N 1.639 121.543 119.950 -0.076 0.000 2.421 311 F HA 0.543 5.054 4.527 -0.027 0.000 0.358 311 F C -0.463 175.105 175.800 -0.388 0.000 1.115 311 F CA -0.155 57.727 58.000 -0.195 0.000 1.160 311 F CB 0.943 39.849 39.000 -0.158 0.000 1.123 311 F HN 0.255 nan 8.300 nan 0.000 0.508 312 V N 6.922 126.271 119.914 -0.941 0.000 2.448 312 V HA 0.426 4.531 4.120 -0.025 0.000 0.295 312 V C -0.634 174.719 176.094 -1.235 0.000 1.025 312 V CA -0.950 60.675 62.300 -1.125 0.000 0.859 312 V CB 1.495 32.694 31.823 -1.040 0.000 0.988 312 V HN 0.490 nan 8.190 nan 0.000 0.431 313 V N 5.131 124.329 119.914 -1.192 0.000 2.347 313 V HA 0.445 4.550 4.120 -0.025 0.000 0.280 313 V C -0.611 174.847 176.094 -1.059 0.000 1.021 313 V CA -0.334 61.419 62.300 -0.911 0.000 0.847 313 V CB 1.149 32.667 31.823 -0.508 0.000 0.990 313 V HN 0.695 nan 8.190 nan 0.000 0.444 314 F N 3.658 122.919 119.950 -1.148 0.000 2.334 314 F HA 0.346 4.858 4.527 -0.025 0.000 0.365 314 F C 0.741 176.157 175.800 -0.640 0.000 1.124 314 F CA -0.464 56.719 58.000 -1.362 0.000 1.166 314 F CB 0.473 37.889 39.000 -2.640 0.000 1.355 314 F HN 0.485 nan 8.300 nan 0.000 0.532 315 N N 2.344 121.042 118.700 -0.002 0.000 2.439 315 N HA 0.206 4.930 4.740 -0.025 0.000 0.243 315 N C 0.645 176.468 175.510 0.520 0.000 1.088 315 N CA -0.142 53.048 53.050 0.233 0.000 0.940 315 N CB 0.947 39.507 38.487 0.121 0.000 1.180 315 N HN 0.646 nan 8.380 nan 0.000 0.505 316 G N 2.065 111.262 108.800 0.662 0.000 3.591 316 G HA2 0.409 4.354 3.960 -0.025 0.000 0.282 316 G HA3 0.409 4.354 3.960 -0.025 0.000 0.282 316 G C 0.516 175.615 174.900 0.331 0.000 1.238 316 G CA -0.072 45.448 45.100 0.699 0.000 0.993 316 G HN 0.762 nan 8.290 nan 0.000 0.542 317 A N -0.217 122.748 122.820 0.242 0.000 2.387 317 A HA 0.397 4.701 4.320 -0.025 0.000 0.251 317 A C 1.543 179.191 177.584 0.107 0.000 1.113 317 A CA 0.308 52.423 52.037 0.130 0.000 0.794 317 A CB 0.011 19.061 19.000 0.084 0.000 1.069 317 A HN 0.193 nan 8.150 nan 0.000 0.506 318 T N 2.018 116.606 114.554 0.057 0.000 3.865 318 T HA 0.224 4.559 4.350 -0.025 0.000 0.259 318 T C -2.067 172.649 174.700 0.027 0.000 1.143 318 T CA 0.701 62.821 62.100 0.034 0.000 0.975 318 T CB -1.425 67.452 68.868 0.014 0.000 1.058 318 T HN 0.599 nan 8.240 nan 0.000 0.599 319 P HA 0.543 nan 4.420 nan 0.000 0.361 319 P C -1.230 176.203 177.300 0.221 0.000 1.322 319 P CA -0.619 62.612 63.100 0.218 0.000 1.419 319 P CB 2.237 34.093 31.700 0.261 0.000 2.650 320 T N -1.630 113.104 114.554 0.300 0.000 2.841 320 T HA 0.725 5.060 4.350 -0.025 0.000 0.296 320 T C -1.409 173.460 174.700 0.281 0.000 1.166 320 T CA -0.796 61.462 62.100 0.262 0.000 1.007 320 T CB 1.272 70.237 68.868 0.161 0.000 1.253 320 T HN 0.287 nan 8.240 nan 0.000 0.511 321 L N 1.337 122.643 121.223 0.138 0.000 2.333 321 L HA 0.796 5.121 4.340 -0.025 0.000 0.280 321 L C 0.187 176.876 176.870 -0.303 0.000 1.004 321 L CA -0.157 54.534 54.840 -0.248 0.000 0.820 321 L CB 1.197 43.047 42.059 -0.349 0.000 1.247 321 L HN 1.133 nan 8.230 nan 0.000 0.416 322 G N 3.698 112.128 108.800 -0.618 0.000 2.379 322 G HA2 0.608 4.553 3.960 -0.025 0.000 0.327 322 G HA3 0.608 4.553 3.960 -0.025 0.000 0.327 322 G C -1.482 172.855 174.900 -0.937 0.000 1.145 322 G CA -0.229 44.335 45.100 -0.892 0.000 0.905 322 G HN 0.338 nan 8.290 nan 0.000 0.466 323 F N 0.686 120.269 119.950 -0.612 0.000 2.540 323 F HA 0.735 5.247 4.527 -0.025 0.000 0.317 323 F C 0.409 175.983 175.800 -0.376 0.000 1.104 323 F CA -0.755 56.973 58.000 -0.454 0.000 0.913 323 F CB 2.722 41.504 39.000 -0.364 0.000 1.170 323 F HN 0.683 nan 8.300 nan 0.000 0.450 324 A N 1.213 123.970 122.820 -0.105 0.000 2.435 324 A HA 0.774 5.078 4.320 -0.025 0.000 0.304 324 A C -0.700 176.900 177.584 0.026 0.000 1.064 324 A CA -0.778 51.206 52.037 -0.089 0.000 0.727 324 A CB 1.015 19.862 19.000 -0.255 0.000 1.284 324 A HN 0.652 nan 8.150 nan 0.000 0.415 325 S N 0.882 116.590 115.700 0.013 0.000 2.579 325 S HA 0.403 4.857 4.470 -0.025 0.000 0.275 325 S C 0.207 174.856 174.600 0.081 0.000 1.345 325 S CA -0.129 58.085 58.200 0.023 0.000 1.031 325 S CB 0.353 63.541 63.200 -0.020 0.000 0.892 325 S HN 0.748 nan 8.310 nan 0.000 0.529 326 K N 0.000 120.446 120.400 0.077 0.000 2.780 326 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 326 K CA 0.000 56.334 56.287 0.079 0.000 0.838 326 K CB 0.000 32.575 32.500 0.125 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543