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 2er7_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 0.000 174.686 174.600 0.143 0.000 1.055 -2 S CA 0.000 58.250 58.200 0.083 0.000 1.107 -2 S CB 0.000 63.240 63.200 0.068 0.000 0.593 -1 T N -1.120 113.526 114.554 0.152 0.000 2.865 -1 T HA 0.966 5.301 4.350 -0.025 0.000 0.294 -1 T C 0.140 175.011 174.700 0.285 0.000 1.119 -1 T CA -0.456 61.809 62.100 0.275 0.000 1.007 -1 T CB 1.335 70.341 68.868 0.230 0.000 1.225 -1 T HN 1.846 nan 8.240 nan 0.000 0.515 0 G N -0.698 108.372 108.800 0.449 0.000 2.672 0 G HA2 0.627 4.572 3.960 -0.025 0.000 0.292 0 G HA3 0.627 4.572 3.960 -0.025 0.000 0.292 0 G C -1.494 173.731 174.900 0.542 0.000 1.375 0 G CA -0.775 44.568 45.100 0.405 0.000 0.890 0 G HN 0.955 nan 8.290 nan 0.000 0.476 1 S N -1.101 114.841 115.700 0.403 0.000 2.614 1 S HA 0.770 5.225 4.470 -0.025 0.000 0.275 1 S C -0.622 174.132 174.600 0.256 0.000 1.161 1 S CA 0.083 58.508 58.200 0.374 0.000 0.969 1 S CB 1.079 64.502 63.200 0.372 0.000 1.059 1 S HN 1.838 nan 8.310 nan 0.000 0.482 2 A N 3.301 126.264 122.820 0.238 0.000 2.414 2 A HA 0.765 5.070 4.320 -0.025 0.000 0.306 2 A C -0.180 177.459 177.584 0.092 0.000 1.054 2 A CA -0.664 51.461 52.037 0.146 0.000 0.724 2 A CB 1.477 20.563 19.000 0.143 0.000 1.267 2 A HN 0.657 nan 8.150 nan 0.000 0.418 3 T N 2.020 116.602 114.554 0.047 0.000 2.814 3 T HA 0.410 4.745 4.350 -0.025 0.000 0.297 3 T C 0.294 174.986 174.700 -0.013 0.000 0.956 3 T CA 0.672 62.782 62.100 0.017 0.000 1.123 3 T CB 0.475 69.354 68.868 0.019 0.000 0.902 3 T HN 0.688 nan 8.240 nan 0.000 0.528 4 T N 3.178 117.720 114.554 -0.020 0.000 2.823 4 T HA 0.549 4.884 4.350 -0.025 0.000 0.279 4 T C -0.463 174.287 174.700 0.083 0.000 0.998 4 T CA -0.495 61.606 62.100 0.001 0.000 0.994 4 T CB 0.760 69.625 68.868 -0.006 0.000 0.960 4 T HN 0.556 nan 8.240 nan 0.000 0.448 5 T N 7.061 121.676 114.554 0.101 0.000 2.861 5 T HA 0.579 4.914 4.350 -0.025 0.000 0.287 5 T C -2.701 172.006 174.700 0.012 0.000 1.003 5 T CA -1.228 60.919 62.100 0.078 0.000 0.977 5 T CB 1.788 70.662 68.868 0.009 0.000 0.996 5 T HN 0.422 nan 8.240 nan 0.000 0.448 6 P HA 0.205 nan 4.420 nan 0.000 0.269 6 P C 1.015 178.186 177.300 -0.214 0.000 1.209 6 P CA -0.378 62.463 63.100 -0.432 0.000 0.776 6 P CB 0.417 31.866 31.700 -0.418 0.000 0.876 7 I N -1.001 119.447 120.570 -0.202 0.000 3.059 7 I HA 0.053 4.208 4.170 -0.025 0.000 0.270 7 I C 0.025 176.087 176.117 -0.092 0.000 1.238 7 I CA 0.665 61.901 61.300 -0.106 0.000 1.478 7 I CB -0.440 37.519 38.000 -0.068 0.000 1.097 7 I HN 0.207 nan 8.210 nan 0.000 0.455 8 D N -0.284 120.048 120.400 -0.113 0.000 2.768 8 D HA 0.133 4.758 4.640 -0.025 0.000 0.327 8 D C 0.339 176.574 176.300 -0.108 0.000 1.302 8 D CA -0.016 53.928 54.000 -0.093 0.000 0.897 8 D CB 0.605 41.362 40.800 -0.070 0.000 1.420 8 D HN -0.063 nan 8.370 nan 0.000 0.494 9 S N -1.156 114.473 115.700 -0.118 0.000 2.593 9 S HA 0.111 4.566 4.470 -0.025 0.000 0.217 9 S C 1.252 175.755 174.600 -0.162 0.000 0.966 9 S CA -0.139 57.962 58.200 -0.164 0.000 0.914 9 S CB -0.588 62.490 63.200 -0.204 0.000 0.776 9 S HN 0.462 nan 8.310 nan 0.000 0.523 10 L N 0.685 121.826 121.223 -0.136 0.000 2.607 10 L HA 0.234 4.559 4.340 -0.025 0.000 0.228 10 L C -0.236 176.547 176.870 -0.145 0.000 1.123 10 L CA -0.076 54.620 54.840 -0.240 0.000 0.890 10 L CB -0.347 41.500 42.059 -0.354 0.000 1.103 10 L HN 0.112 nan 8.230 nan 0.000 0.468 11 D N 0.326 120.674 120.400 -0.086 0.000 2.723 11 D HA -0.220 4.405 4.640 -0.025 0.000 0.236 11 D C 0.767 177.074 176.300 0.012 0.000 1.138 11 D CA 0.712 54.602 54.000 -0.183 0.000 0.676 11 D CB -0.779 39.971 40.800 -0.082 0.000 1.069 11 D HN 0.304 nan 8.370 nan 0.000 0.430 12 D N -0.770 119.671 120.400 0.068 0.000 2.178 12 D HA 0.049 4.674 4.640 -0.025 0.000 0.201 12 D C 1.070 177.434 176.300 0.106 0.000 0.980 12 D CA 1.782 55.901 54.000 0.198 0.000 0.842 12 D CB 0.320 41.205 40.800 0.142 0.000 0.948 12 D HN 0.555 nan 8.370 nan 0.000 0.472 13 A N -1.123 121.667 122.820 -0.051 0.000 2.586 13 A HA 0.570 4.875 4.320 -0.025 0.000 0.290 13 A C -1.939 175.530 177.584 -0.191 0.000 1.086 13 A CA -0.718 51.332 52.037 0.023 0.000 0.665 13 A CB 0.712 19.760 19.000 0.081 0.000 1.279 13 A HN 0.021 nan 8.150 nan 0.000 0.423 14 Y N -0.239 120.095 120.300 0.057 0.000 2.425 14 Y HA 0.657 5.191 4.550 -0.026 0.000 0.344 14 Y C 0.247 176.144 175.900 -0.004 0.000 0.969 14 Y CA -0.639 57.476 58.100 0.025 0.000 1.052 14 Y CB 1.960 40.443 38.460 0.039 0.000 1.215 14 Y HN 0.734 nan 8.280 nan 0.000 0.451 15 I N -0.561 120.054 120.570 0.076 0.000 2.693 15 I HA 0.846 5.001 4.170 -0.025 0.000 0.303 15 I C -0.850 175.205 176.117 -0.103 0.000 1.025 15 I CA -0.774 60.516 61.300 -0.018 0.000 1.086 15 I CB 2.312 40.297 38.000 -0.026 0.000 1.268 15 I HN 0.442 nan 8.210 nan 0.000 0.440 16 T N 3.946 118.354 114.554 -0.244 0.000 2.881 16 T HA 0.434 4.769 4.350 -0.025 0.000 0.291 16 T C -2.761 171.825 174.700 -0.189 0.000 0.990 16 T CA -1.195 60.692 62.100 -0.356 0.000 0.976 16 T CB 1.701 69.940 68.868 -1.048 0.000 0.970 16 T HN 0.440 nan 8.240 nan 0.000 0.438 17 P HA 0.288 nan 4.420 nan 0.000 0.268 17 P C -0.686 176.592 177.300 -0.037 0.000 1.204 17 P CA -0.393 62.675 63.100 -0.053 0.000 0.768 17 P CB 0.669 32.348 31.700 -0.035 0.000 0.842 18 V N 2.362 122.251 119.914 -0.042 0.000 2.709 18 V HA 0.484 4.589 4.120 -0.025 0.000 0.308 18 V C -1.084 174.961 176.094 -0.082 0.000 1.062 18 V CA -0.868 61.386 62.300 -0.078 0.000 0.901 18 V CB 2.175 33.919 31.823 -0.132 0.000 1.003 18 V HN 0.202 nan 8.190 nan 0.000 0.425 19 Q N 5.087 124.840 119.800 -0.078 0.000 2.296 19 Q HA 0.704 5.029 4.340 -0.025 0.000 0.257 19 Q C -0.752 175.204 176.000 -0.072 0.000 0.942 19 Q CA 0.107 55.879 55.803 -0.052 0.000 0.939 19 Q CB 1.592 30.316 28.738 -0.023 0.000 1.198 19 Q HN 0.831 nan 8.270 nan 0.000 0.429 20 I N 1.986 122.515 120.570 -0.068 0.000 2.465 20 I HA 0.744 4.899 4.170 -0.025 0.000 0.291 20 I C 0.501 176.622 176.117 0.007 0.000 1.014 20 I CA -0.614 60.620 61.300 -0.109 0.000 1.093 20 I CB 1.787 39.605 38.000 -0.304 0.000 1.267 20 I HN 0.717 nan 8.210 nan 0.000 0.431 21 G N 4.267 113.087 108.800 0.033 0.000 2.728 21 G HA2 -0.132 3.813 3.960 -0.025 0.000 0.294 21 G HA3 -0.132 3.813 3.960 -0.025 0.000 0.294 21 G C -0.616 174.324 174.900 0.067 0.000 1.342 21 G CA -0.777 44.388 45.100 0.107 0.000 0.866 21 G HN 0.603 nan 8.290 nan 0.000 0.534 22 T N 3.104 117.696 114.554 0.065 0.000 2.949 22 T HA 0.648 4.983 4.350 -0.025 0.000 0.300 22 T C -2.411 172.308 174.700 0.033 0.000 0.988 22 T CA -0.493 61.632 62.100 0.042 0.000 0.993 22 T CB 2.427 71.316 68.868 0.036 0.000 0.984 22 T HN 0.616 nan 8.240 nan 0.000 0.442 23 P HA 0.327 nan 4.420 nan 0.000 0.271 23 P C -0.458 176.863 177.300 0.035 0.000 1.244 23 P CA -0.571 62.545 63.100 0.026 0.000 0.793 23 P CB 0.361 32.073 31.700 0.020 0.000 0.984 24 A N 1.231 124.069 122.820 0.030 0.000 2.477 24 A HA 0.128 4.433 4.320 -0.025 0.000 0.246 24 A C 0.067 177.673 177.584 0.035 0.000 1.078 24 A CA 0.020 52.075 52.037 0.030 0.000 0.770 24 A CB -0.511 18.499 19.000 0.017 0.000 1.011 24 A HN 0.495 nan 8.150 nan 0.000 0.494 25 Q N 1.490 121.321 119.800 0.051 0.000 2.368 25 Q HA 0.341 4.666 4.340 -0.025 0.000 0.263 25 Q C -0.839 175.179 176.000 0.031 0.000 1.009 25 Q CA -0.244 55.596 55.803 0.061 0.000 0.818 25 Q CB 1.676 30.497 28.738 0.138 0.000 1.239 25 Q HN 0.708 nan 8.270 nan 0.000 0.464 26 T N 3.547 118.111 114.554 0.016 0.000 2.743 26 T HA 0.447 4.782 4.350 -0.025 0.000 0.293 26 T C -0.581 174.115 174.700 -0.006 0.000 0.945 26 T CA -0.280 61.817 62.100 -0.005 0.000 1.030 26 T CB 0.294 69.159 68.868 -0.005 0.000 0.912 26 T HN 0.220 nan 8.240 nan 0.000 0.483 27 L N 3.835 125.043 121.223 -0.025 0.000 2.354 27 L HA 0.443 4.768 4.340 -0.025 0.000 0.264 27 L C 0.103 176.949 176.870 -0.040 0.000 1.008 27 L CA -0.509 54.316 54.840 -0.026 0.000 0.819 27 L CB 1.951 43.993 42.059 -0.029 0.000 1.339 27 L HN 0.561 nan 8.230 nan 0.000 0.420 28 N N 2.372 121.048 118.700 -0.040 0.000 2.439 28 N HA 0.577 5.302 4.740 -0.025 0.000 0.249 28 N C -1.260 174.223 175.510 -0.045 0.000 1.003 28 N CA -0.421 52.602 53.050 -0.045 0.000 0.942 28 N CB 0.827 39.288 38.487 -0.043 0.000 1.115 28 N HN 0.330 nan 8.380 nan 0.000 0.505 29 L N 0.869 122.078 121.223 -0.024 0.000 2.334 29 L HA 0.392 4.717 4.340 -0.025 0.000 0.272 29 L C -0.032 176.874 176.870 0.060 0.000 1.020 29 L CA -0.948 53.884 54.840 -0.013 0.000 0.812 29 L CB 1.365 43.417 42.059 -0.011 0.000 1.264 29 L HN 0.430 nan 8.230 nan 0.000 0.439 30 D N 2.002 122.419 120.400 0.029 0.000 2.339 30 D HA 0.190 4.815 4.640 -0.025 0.000 0.241 30 D C -0.558 175.858 176.300 0.193 0.000 1.183 30 D CA -0.144 53.914 54.000 0.097 0.000 0.859 30 D CB 0.356 41.186 40.800 0.050 0.000 1.067 30 D HN 0.157 nan 8.370 nan 0.000 0.484 31 F N 2.563 122.414 119.950 -0.165 0.000 2.533 31 F HA 0.041 4.553 4.527 -0.025 0.000 0.378 31 F C 1.028 176.730 175.800 -0.163 0.000 1.070 31 F CA -0.423 57.401 58.000 -0.294 0.000 1.172 31 F CB 0.702 39.298 39.000 -0.673 0.000 1.085 31 F HN 0.238 nan 8.300 nan 0.000 0.552 32 D N 2.930 123.327 120.400 -0.005 0.000 2.446 32 D HA 0.089 4.714 4.640 -0.025 0.000 0.251 32 D C 0.803 177.155 176.300 0.086 0.000 1.137 32 D CA -0.476 53.568 54.000 0.074 0.000 0.890 32 D CB 1.080 41.932 40.800 0.087 0.000 1.071 32 D HN 0.512 nan 8.370 nan 0.000 0.528 33 T N -0.236 114.382 114.554 0.107 0.000 3.160 33 T HA 0.101 4.436 4.350 -0.025 0.000 0.257 33 T C 1.594 176.530 174.700 0.394 0.000 1.147 33 T CA 0.323 62.531 62.100 0.180 0.000 1.064 33 T CB 0.145 69.033 68.868 0.033 0.000 0.949 33 T HN 0.295 nan 8.240 nan 0.000 0.526 34 G N 0.872 109.882 108.800 0.350 0.000 3.042 34 G HA2 0.408 4.353 3.960 -0.025 0.000 0.212 34 G HA3 0.408 4.353 3.960 -0.025 0.000 0.212 34 G C 0.367 175.586 174.900 0.533 0.000 1.166 34 G CA 0.153 45.516 45.100 0.437 0.000 0.767 34 G HN 0.793 nan 8.290 nan 0.000 0.546 35 S N -2.110 113.836 115.700 0.409 0.000 2.688 35 S HA 0.631 5.086 4.470 -0.025 0.000 0.275 35 S C -0.253 174.486 174.600 0.232 0.000 1.175 35 S CA -0.372 58.045 58.200 0.362 0.000 0.818 35 S CB 1.738 65.225 63.200 0.478 0.000 1.157 35 S HN -0.082 nan 8.310 nan 0.000 0.482 36 S N 0.254 116.058 115.700 0.173 0.000 2.941 36 S HA 0.396 4.851 4.470 -0.025 0.000 0.251 36 S C -1.468 173.165 174.600 0.056 0.000 1.029 36 S CA -0.424 57.834 58.200 0.096 0.000 1.062 36 S CB -0.139 63.109 63.200 0.080 0.000 0.977 36 S HN 0.674 nan 8.310 nan 0.000 0.552 37 D N 1.608 122.054 120.400 0.076 0.000 2.217 37 D HA 0.378 5.003 4.640 -0.025 0.000 0.243 37 D C -0.800 175.474 176.300 -0.044 0.000 1.054 37 D CA -0.299 53.707 54.000 0.009 0.000 0.838 37 D CB 1.430 42.264 40.800 0.057 0.000 1.162 37 D HN 0.121 nan 8.370 nan 0.000 0.472 38 L N 4.841 125.981 121.223 -0.138 0.000 2.272 38 L HA 0.464 4.789 4.340 -0.025 0.000 0.284 38 L C -1.090 175.654 176.870 -0.210 0.000 1.045 38 L CA -0.545 54.172 54.840 -0.206 0.000 0.842 38 L CB 0.074 42.012 42.059 -0.201 0.000 1.224 38 L HN 0.478 nan 8.230 nan 0.000 0.430 39 W N 6.011 127.113 121.300 -0.330 0.000 2.950 39 W HA 0.731 5.376 4.660 -0.025 0.000 0.340 39 W C -1.849 174.559 176.519 -0.185 0.000 1.139 39 W CA -1.022 56.084 57.345 -0.398 0.000 1.188 39 W CB 1.195 30.255 29.460 -0.667 0.000 1.426 39 W HN 0.277 nan 8.180 nan 0.000 0.531 40 V N -0.395 119.695 119.914 0.293 0.000 3.007 40 V HA 0.572 4.677 4.120 -0.025 0.000 0.311 40 V C -0.816 175.551 176.094 0.455 0.000 1.120 40 V CA -1.290 61.131 62.300 0.201 0.000 0.980 40 V CB 1.817 33.693 31.823 0.089 0.000 1.033 40 V HN 0.542 nan 8.190 nan 0.000 0.429 41 F N 2.857 122.989 119.950 0.305 0.000 2.595 41 F HA 0.544 5.056 4.527 -0.025 0.000 0.359 41 F C 1.222 177.163 175.800 0.235 0.000 1.147 41 F CA 1.761 59.933 58.000 0.287 0.000 1.341 41 F CB 1.133 40.250 39.000 0.196 0.000 1.104 41 F HN 1.023 nan 8.300 nan 0.000 0.603 42 S N -0.558 115.360 115.700 0.365 0.000 2.671 42 S HA 0.327 4.782 4.470 -0.025 0.000 0.277 42 S C 0.431 175.126 174.600 0.159 0.000 1.165 42 S CA -0.216 58.132 58.200 0.246 0.000 0.822 42 S CB 1.114 64.452 63.200 0.230 0.000 1.150 42 S HN 0.570 nan 8.310 nan 0.000 0.479 43 S N -0.146 115.587 115.700 0.055 0.000 2.500 43 S HA -0.059 4.396 4.470 -0.025 0.000 0.239 43 S C 0.918 175.548 174.600 0.051 0.000 0.989 43 S CA 1.020 59.238 58.200 0.030 0.000 0.951 43 S CB -0.767 62.409 63.200 -0.040 0.000 0.759 43 S HN 0.757 nan 8.310 nan 0.000 0.523 44 E N 1.102 121.348 120.200 0.077 0.000 2.442 44 E HA 0.051 4.386 4.350 -0.025 0.000 0.195 44 E C -0.124 176.523 176.600 0.078 0.000 1.030 44 E CA 0.263 56.714 56.400 0.084 0.000 0.869 44 E CB -0.022 29.752 29.700 0.123 0.000 0.857 44 E HN 0.433 nan 8.360 nan 0.000 0.505 45 T N 2.305 116.921 114.554 0.103 0.000 2.870 45 T HA 0.042 4.377 4.350 -0.025 0.000 0.300 45 T C 0.413 175.164 174.700 0.084 0.000 0.989 45 T CA -0.135 62.017 62.100 0.087 0.000 1.139 45 T CB 0.991 69.947 68.868 0.147 0.000 0.920 45 T HN 0.163 nan 8.240 nan 0.000 0.537 46 T N 1.270 115.854 114.554 0.050 0.000 2.871 46 T HA 0.204 4.539 4.350 -0.025 0.000 0.296 46 T C 1.651 176.399 174.700 0.080 0.000 0.998 46 T CA -0.299 61.830 62.100 0.049 0.000 1.162 46 T CB 0.441 69.323 68.868 0.025 0.000 0.947 46 T HN 0.648 nan 8.240 nan 0.000 0.536 47 A N 4.169 127.031 122.820 0.070 0.000 1.903 47 A HA -0.121 4.184 4.320 -0.025 0.000 0.219 47 A C 2.652 180.286 177.584 0.083 0.000 1.191 47 A CA 2.353 54.436 52.037 0.076 0.000 0.638 47 A CB -1.411 17.620 19.000 0.053 0.000 0.823 47 A HN 1.475 nan 8.150 nan 0.000 0.451 48 S N -0.747 114.994 115.700 0.069 0.000 2.603 48 S HA -0.015 4.440 4.470 -0.025 0.000 0.229 48 S C 0.973 175.629 174.600 0.093 0.000 0.972 48 S CA 1.109 59.349 58.200 0.067 0.000 0.935 48 S CB -0.224 63.005 63.200 0.049 0.000 0.769 48 S HN 0.679 nan 8.310 nan 0.000 0.536 49 E N 0.377 120.651 120.200 0.124 0.000 2.548 49 E HA 0.242 4.577 4.350 -0.025 0.000 0.206 49 E C -1.019 175.764 176.600 0.304 0.000 1.005 49 E CA -0.134 56.373 56.400 0.178 0.000 0.951 49 E CB 1.155 30.940 29.700 0.141 0.000 1.035 49 E HN 0.310 nan 8.360 nan 0.000 0.470 50 V N 2.289 122.350 119.914 0.245 0.000 2.378 50 V HA 0.180 4.285 4.120 -0.025 0.000 0.288 50 V C -0.565 175.587 176.094 0.098 0.000 1.016 50 V CA -0.727 61.716 62.300 0.238 0.000 0.840 50 V CB 1.442 33.408 31.823 0.238 0.000 0.994 50 V HN 0.093 nan 8.190 nan 0.000 0.431 51 D N 3.698 124.120 120.400 0.035 0.000 2.552 51 D HA 0.490 5.115 4.640 -0.025 0.000 0.285 51 D C 0.821 177.090 176.300 -0.051 0.000 1.206 51 D CA 0.348 54.353 54.000 0.009 0.000 0.826 51 D CB 0.646 41.476 40.800 0.050 0.000 1.179 51 D HN 0.744 nan 8.370 nan 0.000 0.508 52 G N 1.668 110.426 108.800 -0.071 0.000 2.259 52 G HA2 -0.269 3.676 3.960 -0.025 0.000 0.217 52 G HA3 -0.269 3.676 3.960 -0.025 0.000 0.217 52 G C 0.293 175.113 174.900 -0.132 0.000 1.001 52 G CA -0.101 44.950 45.100 -0.082 0.000 0.627 52 G HN 0.522 nan 8.290 nan 0.000 0.501 53 Q N 1.252 120.904 119.800 -0.247 0.000 2.454 53 Q HA 0.561 4.886 4.340 -0.025 0.000 0.247 53 Q C 0.368 176.259 176.000 -0.182 0.000 1.028 53 Q CA 0.760 56.365 55.803 -0.329 0.000 0.910 53 Q CB 0.537 28.778 28.738 -0.828 0.000 1.276 53 Q HN 0.212 nan 8.270 nan 0.000 0.489 54 T N 2.299 116.781 114.554 -0.120 0.000 2.771 54 T HA 0.501 4.836 4.350 -0.025 0.000 0.291 54 T C 0.064 174.786 174.700 0.036 0.000 0.954 54 T CA -0.527 61.555 62.100 -0.030 0.000 1.045 54 T CB -0.120 68.738 68.868 -0.016 0.000 0.917 54 T HN 0.469 nan 8.240 nan 0.000 0.484 55 I N 1.106 121.724 120.570 0.080 0.000 2.498 55 I HA 0.589 4.744 4.170 -0.025 0.000 0.301 55 I C -0.439 175.782 176.117 0.173 0.000 0.984 55 I CA -1.367 60.035 61.300 0.169 0.000 1.204 55 I CB 1.101 39.196 38.000 0.157 0.000 1.362 55 I HN 0.576 nan 8.210 nan 0.000 0.471 56 Y N 3.966 124.306 120.300 0.065 0.000 2.316 56 Y HA 0.416 4.951 4.550 -0.025 0.000 0.331 56 Y C -0.492 175.399 175.900 -0.014 0.000 1.083 56 Y CA -0.135 57.971 58.100 0.010 0.000 1.206 56 Y CB 1.232 39.694 38.460 0.004 0.000 1.195 56 Y HN 0.664 nan 8.280 nan 0.000 0.497 57 T N 9.281 123.571 114.554 -0.439 0.000 2.864 57 T HA 0.205 4.540 4.350 -0.025 0.000 0.310 57 T C -2.108 172.138 174.700 -0.757 0.000 1.040 57 T CA -1.322 60.481 62.100 -0.495 0.000 0.977 57 T CB 1.332 70.072 68.868 -0.213 0.000 0.976 57 T HN 0.531 nan 8.240 nan 0.000 0.459 58 P HA -0.048 nan 4.420 nan 0.000 0.223 58 P C 1.467 178.509 177.300 -0.429 0.000 1.151 58 P CA 0.574 63.099 63.100 -0.959 0.000 0.787 58 P CB 0.057 30.981 31.700 -1.293 0.000 0.788 59 S N -1.042 114.480 115.700 -0.295 0.000 2.561 59 S HA 0.055 4.510 4.470 -0.025 0.000 0.225 59 S C 1.595 176.131 174.600 -0.106 0.000 0.977 59 S CA 0.430 58.547 58.200 -0.137 0.000 0.926 59 S CB -0.651 62.499 63.200 -0.084 0.000 0.769 59 S HN 0.145 nan 8.310 nan 0.000 0.533 60 K N 1.058 121.376 120.400 -0.136 0.000 2.374 60 K HA 0.237 4.542 4.320 -0.025 0.000 0.196 60 K C 0.259 176.829 176.600 -0.050 0.000 1.023 60 K CA -0.003 56.237 56.287 -0.079 0.000 1.103 60 K CB 0.465 32.919 32.500 -0.077 0.000 0.848 60 K HN 0.306 nan 8.250 nan 0.000 0.528 61 S N 1.510 117.172 115.700 -0.063 0.000 2.429 61 S HA 0.060 4.515 4.470 -0.025 0.000 0.302 61 S C 0.619 175.228 174.600 0.014 0.000 1.115 61 S CA -0.700 57.502 58.200 0.004 0.000 1.095 61 S CB 0.952 64.189 63.200 0.062 0.000 0.987 61 S HN 0.294 nan 8.310 nan 0.000 0.474 62 T N 2.954 117.523 114.554 0.024 0.000 3.722 62 T HA 0.490 4.825 4.350 -0.025 0.000 0.247 62 T C 0.696 175.420 174.700 0.040 0.000 1.004 62 T CA 0.125 62.240 62.100 0.026 0.000 0.947 62 T CB -1.564 67.317 68.868 0.022 0.000 1.114 62 T HN 1.646 nan 8.240 nan 0.000 0.633 63 A N 0.830 123.715 122.820 0.108 0.000 2.431 63 A HA -0.048 4.257 4.320 -0.025 0.000 0.683 63 A C -0.059 177.646 177.584 0.200 0.000 0.207 63 A CA 0.149 52.290 52.037 0.173 0.000 0.202 63 A CB -0.667 18.410 19.000 0.129 0.000 3.949 63 A HN 0.673 nan 8.150 nan 0.000 0.546 64 K N 2.013 122.565 120.400 0.253 0.000 2.443 64 K HA 0.511 4.816 4.320 -0.025 0.000 0.252 64 K C -0.472 176.237 176.600 0.181 0.000 0.933 64 K CA -0.798 55.604 56.287 0.191 0.000 0.792 64 K CB 2.185 34.746 32.500 0.101 0.000 1.185 64 K HN 0.684 nan 8.250 nan 0.000 0.425 65 L N 3.756 125.014 121.223 0.059 0.000 2.513 65 L HA 0.045 4.370 4.340 -0.025 0.000 0.272 65 L C -0.341 176.430 176.870 -0.166 0.000 1.187 65 L CA -0.303 54.370 54.840 -0.278 0.000 0.895 65 L CB 0.265 42.202 42.059 -0.202 0.000 1.147 65 L HN 0.440 nan 8.230 nan 0.000 0.483 66 L N 5.059 126.171 121.223 -0.186 0.000 2.295 66 L HA 0.185 4.510 4.340 -0.025 0.000 0.288 66 L C 0.213 177.031 176.870 -0.087 0.000 1.079 66 L CA 0.215 55.004 54.840 -0.086 0.000 0.830 66 L CB 0.925 42.954 42.059 -0.050 0.000 1.200 66 L HN 0.541 nan 8.230 nan 0.000 0.438 67 S N 3.885 119.549 115.700 -0.061 0.000 2.537 67 S HA 0.453 4.908 4.470 -0.025 0.000 0.286 67 S C 1.247 175.824 174.600 -0.038 0.000 1.299 67 S CA 0.102 58.270 58.200 -0.053 0.000 1.067 67 S CB 0.704 63.883 63.200 -0.034 0.000 0.864 67 S HN 1.129 nan 8.310 nan 0.000 0.494 68 G N 1.407 110.184 108.800 -0.038 0.000 2.225 68 G HA2 -0.129 3.816 3.960 -0.025 0.000 0.254 68 G HA3 -0.129 3.816 3.960 -0.025 0.000 0.254 68 G C 0.119 175.009 174.900 -0.016 0.000 0.988 68 G CA -0.136 44.949 45.100 -0.025 0.000 0.625 68 G HN 1.276 nan 8.290 nan 0.000 0.527 69 A N 0.322 123.134 122.820 -0.012 0.000 2.305 69 A HA 0.916 5.221 4.320 -0.025 0.000 0.322 69 A C 0.426 178.041 177.584 0.052 0.000 1.187 69 A CA 0.905 52.953 52.037 0.018 0.000 0.825 69 A CB 1.093 20.106 19.000 0.021 0.000 1.164 69 A HN 1.687 nan 8.150 nan 0.000 0.498 70 T N -0.735 113.863 114.554 0.074 0.000 2.865 70 T HA 0.857 5.192 4.350 -0.025 0.000 0.294 70 T C -0.769 174.042 174.700 0.185 0.000 1.119 70 T CA -0.693 61.455 62.100 0.081 0.000 1.007 70 T CB 1.594 70.443 68.868 -0.032 0.000 1.225 70 T HN 1.405 nan 8.240 nan 0.000 0.515 71 W N -0.458 120.809 121.300 -0.056 0.000 3.167 71 W HA 0.773 5.418 4.660 -0.025 0.000 0.324 71 W C -1.741 174.718 176.519 -0.100 0.000 1.230 71 W CA -1.171 56.135 57.345 -0.065 0.000 1.184 71 W CB 1.002 30.432 29.460 -0.050 0.000 1.414 71 W HN 0.988 nan 8.180 nan 0.000 0.551 72 S N 2.459 118.175 115.700 0.026 0.000 2.562 72 S HA 0.689 5.144 4.470 -0.025 0.000 0.274 72 S C -1.884 172.705 174.600 -0.017 0.000 1.160 72 S CA -0.523 57.569 58.200 -0.179 0.000 0.933 72 S CB 1.310 64.394 63.200 -0.193 0.000 1.100 72 S HN 0.593 nan 8.310 nan 0.000 0.468 73 I N 3.781 124.314 120.570 -0.060 0.000 2.769 73 I HA 0.725 4.880 4.170 -0.025 0.000 0.298 73 I C -0.776 175.215 176.117 -0.210 0.000 1.128 73 I CA -0.277 60.957 61.300 -0.110 0.000 1.031 73 I CB 2.246 40.198 38.000 -0.080 0.000 1.235 73 I HN 0.807 nan 8.210 nan 0.000 0.423 74 S N 4.737 120.283 115.700 -0.256 0.000 2.568 74 S HA 0.689 5.144 4.470 -0.025 0.000 0.293 74 S C -1.271 173.151 174.600 -0.296 0.000 1.089 74 S CA -0.593 57.499 58.200 -0.181 0.000 0.945 74 S CB 1.614 64.793 63.200 -0.035 0.000 1.077 74 S HN 0.527 nan 8.310 nan 0.000 0.485 75 Y N -0.074 120.336 120.300 0.183 0.000 2.621 75 Y HA 0.624 5.159 4.550 -0.025 0.000 0.334 75 Y C 1.770 177.741 175.900 0.118 0.000 1.074 75 Y CA -0.637 57.576 58.100 0.188 0.000 1.149 75 Y CB 1.059 39.669 38.460 0.250 0.000 1.302 75 Y HN 0.815 nan 8.280 nan 0.000 0.501 76 G N -0.033 108.945 108.800 0.296 0.000 2.450 76 G HA2 -0.284 3.661 3.960 -0.025 0.000 0.220 76 G HA3 -0.284 3.661 3.960 -0.025 0.000 0.220 76 G C 0.999 175.954 174.900 0.092 0.000 1.130 76 G CA 1.307 46.494 45.100 0.144 0.000 0.760 76 G HN 0.797 nan 8.290 nan 0.000 0.557 77 D N -0.250 120.217 120.400 0.112 0.000 2.363 77 D HA 0.169 4.794 4.640 -0.025 0.000 0.226 77 D C 1.749 178.084 176.300 0.059 0.000 1.020 77 D CA 0.980 55.014 54.000 0.058 0.000 0.892 77 D CB -0.555 40.262 40.800 0.028 0.000 0.900 77 D HN 0.578 nan 8.370 nan 0.000 0.531 78 G N -0.036 108.823 108.800 0.098 0.000 2.195 78 G HA2 -0.285 3.660 3.960 -0.025 0.000 0.246 78 G HA3 -0.285 3.660 3.960 -0.025 0.000 0.246 78 G C 0.467 175.429 174.900 0.103 0.000 0.984 78 G CA 0.493 45.638 45.100 0.076 0.000 0.633 78 G HN 0.812 nan 8.290 nan 0.000 0.525 79 S N -0.238 115.556 115.700 0.156 0.000 2.661 79 S HA 0.881 5.336 4.470 -0.025 0.000 0.265 79 S C 0.252 175.090 174.600 0.397 0.000 1.225 79 S CA 0.830 59.143 58.200 0.189 0.000 0.986 79 S CB 2.076 65.240 63.200 -0.061 0.000 1.008 79 S HN 2.119 nan 8.310 nan 0.000 0.565 80 S N -1.038 114.562 115.700 -0.167 0.000 2.627 80 S HA 0.748 5.203 4.470 -0.025 0.000 0.268 80 S C -1.020 173.116 174.600 -0.773 0.000 1.130 80 S CA -0.408 57.489 58.200 -0.505 0.000 0.819 80 S CB 0.743 63.358 63.200 -0.976 0.000 1.100 80 S HN 1.990 nan 8.310 nan 0.000 0.465 81 S N -0.799 114.235 115.700 -1.110 0.000 2.588 81 S HA 1.008 5.463 4.470 -0.025 0.000 0.269 81 S C -0.020 173.632 174.600 -1.580 0.000 1.157 81 S CA -0.243 56.998 58.200 -1.600 0.000 0.824 81 S CB 0.926 63.636 63.200 -0.817 0.000 1.126 81 S HN 2.431 nan 8.310 nan 0.000 0.464 82 G N 0.787 108.522 108.800 -1.775 0.000 2.498 82 G HA2 0.503 4.448 3.960 -0.025 0.000 0.181 82 G HA3 0.503 4.448 3.960 -0.025 0.000 0.181 82 G C -2.090 172.628 174.900 -0.305 0.000 1.169 82 G CA 0.181 44.904 45.100 -0.628 0.000 0.992 82 G HN 1.079 nan 8.290 nan 0.000 0.490 83 D N -1.534 118.992 120.400 0.210 0.000 2.689 83 D HA 0.724 5.349 4.640 -0.025 0.000 0.255 83 D C -0.672 175.847 176.300 0.364 0.000 1.113 83 D CA -0.927 53.218 54.000 0.242 0.000 1.115 83 D CB 1.523 42.361 40.800 0.062 0.000 1.334 83 D HN 0.748 nan 8.370 nan 0.000 0.621 84 V N -0.356 119.617 119.914 0.099 0.000 2.733 84 V HA 0.409 4.514 4.120 -0.025 0.000 0.306 84 V C -1.397 174.620 176.094 -0.129 0.000 1.084 84 V CA -0.770 61.580 62.300 0.084 0.000 0.905 84 V CB 1.309 33.172 31.823 0.066 0.000 1.010 84 V HN 0.535 nan 8.190 nan 0.000 0.424 85 Y N 1.289 121.655 120.300 0.110 0.000 2.549 85 Y HA 0.684 5.218 4.550 -0.025 0.000 0.339 85 Y C 0.832 176.770 175.900 0.064 0.000 1.053 85 Y CA -0.702 57.463 58.100 0.109 0.000 1.105 85 Y CB 2.311 40.885 38.460 0.190 0.000 1.258 85 Y HN 0.715 nan 8.280 nan 0.000 0.478 86 T N -1.171 113.504 114.554 0.202 0.000 2.902 86 T HA 0.648 4.983 4.350 -0.025 0.000 0.283 86 T C -1.044 173.744 174.700 0.148 0.000 1.009 86 T CA -0.514 61.662 62.100 0.127 0.000 1.051 86 T CB 1.992 70.901 68.868 0.069 0.000 0.999 86 T HN 0.575 nan 8.240 nan 0.000 0.474 87 D N -0.178 120.275 120.400 0.088 0.000 2.692 87 D HA 0.332 4.957 4.640 -0.025 0.000 0.290 87 D C -0.971 175.350 176.300 0.035 0.000 1.281 87 D CA -0.381 53.666 54.000 0.079 0.000 0.804 87 D CB 2.157 43.021 40.800 0.107 0.000 1.331 87 D HN 0.601 nan 8.370 nan 0.000 0.432 88 T N 0.526 115.102 114.554 0.036 0.000 2.884 88 T HA 0.507 4.842 4.350 -0.025 0.000 0.298 88 T C -0.192 174.512 174.700 0.007 0.000 0.998 88 T CA -0.234 61.881 62.100 0.025 0.000 1.124 88 T CB 0.760 69.646 68.868 0.029 0.000 0.931 88 T HN 0.126 nan 8.240 nan 0.000 0.531 89 V N 3.002 122.935 119.914 0.031 0.000 2.638 89 V HA 0.498 4.603 4.120 -0.025 0.000 0.306 89 V C -0.293 175.845 176.094 0.074 0.000 1.052 89 V CA -0.808 61.495 62.300 0.003 0.000 0.885 89 V CB 2.318 34.136 31.823 -0.008 0.000 0.999 89 V HN 0.927 nan 8.190 nan 0.000 0.424 90 S N 3.142 118.836 115.700 -0.011 0.000 2.482 90 S HA 0.742 5.197 4.470 -0.025 0.000 0.303 90 S C -0.620 173.920 174.600 -0.101 0.000 1.091 90 S CA -0.597 57.612 58.200 0.014 0.000 1.057 90 S CB 1.935 65.147 63.200 0.019 0.000 1.031 90 S HN 0.466 nan 8.310 nan 0.000 0.485 91 V N 2.201 122.048 119.914 -0.110 0.000 2.376 91 V HA 0.623 4.728 4.120 -0.025 0.000 0.287 91 V C 0.828 176.953 176.094 0.053 0.000 1.015 91 V CA -0.262 61.964 62.300 -0.123 0.000 0.834 91 V CB 0.666 32.228 31.823 -0.436 0.000 1.001 91 V HN 1.233 nan 8.190 nan 0.000 0.428 92 G N 3.595 112.442 108.800 0.077 0.000 2.249 92 G HA2 0.055 4.000 3.960 -0.025 0.000 0.273 92 G HA3 0.055 4.000 3.960 -0.025 0.000 0.273 92 G C 1.153 176.133 174.900 0.133 0.000 1.036 92 G CA 0.770 45.949 45.100 0.132 0.000 0.824 92 G HN 2.280 nan 8.290 nan 0.000 0.504 93 G N -2.135 106.722 108.800 0.094 0.000 2.195 93 G HA2 -0.019 3.926 3.960 -0.025 0.000 0.246 93 G HA3 -0.019 3.926 3.960 -0.025 0.000 0.246 93 G C 0.459 175.416 174.900 0.095 0.000 0.984 93 G CA 0.552 45.702 45.100 0.084 0.000 0.633 93 G HN 1.939 nan 8.290 nan 0.000 0.525 94 L N 2.646 123.944 121.223 0.126 0.000 2.265 94 L HA 0.769 5.094 4.340 -0.025 0.000 0.288 94 L C 0.042 176.994 176.870 0.136 0.000 1.058 94 L CA -0.004 54.915 54.840 0.131 0.000 0.809 94 L CB 1.331 43.493 42.059 0.171 0.000 1.179 94 L HN 0.076 nan 8.230 nan 0.000 0.429 95 T N 4.532 119.133 114.554 0.079 0.000 2.823 95 T HA 0.599 4.934 4.350 -0.025 0.000 0.279 95 T C -0.703 174.007 174.700 0.017 0.000 0.998 95 T CA -0.416 61.728 62.100 0.074 0.000 0.994 95 T CB 1.641 70.535 68.868 0.043 0.000 0.960 95 T HN 0.355 nan 8.240 nan 0.000 0.448 96 V N 3.910 123.848 119.914 0.040 0.000 2.448 96 V HA 0.534 4.639 4.120 -0.025 0.000 0.295 96 V C 0.681 176.770 176.094 -0.009 0.000 1.025 96 V CA -0.847 61.420 62.300 -0.056 0.000 0.859 96 V CB 1.816 33.533 31.823 -0.177 0.000 0.988 96 V HN 1.120 nan 8.190 nan 0.000 0.431 97 T N 0.830 115.370 114.554 -0.024 0.000 2.918 97 T HA 0.580 4.915 4.350 -0.025 0.000 0.283 97 T C 1.037 175.730 174.700 -0.012 0.000 1.001 97 T CA 0.217 62.314 62.100 -0.005 0.000 1.041 97 T CB 1.457 70.323 68.868 -0.003 0.000 1.028 97 T HN 1.836 nan 8.240 nan 0.000 0.511 98 G N 0.812 109.615 108.800 0.005 0.000 2.283 98 G HA2 -0.254 3.691 3.960 -0.025 0.000 0.280 98 G HA3 -0.254 3.691 3.960 -0.025 0.000 0.280 98 G C -0.061 174.838 174.900 -0.001 0.000 1.029 98 G CA 0.501 45.606 45.100 0.007 0.000 0.840 98 G HN 1.083 nan 8.290 nan 0.000 0.505 99 Q N 0.256 120.056 119.800 0.001 0.000 2.304 99 Q HA 0.651 4.976 4.340 -0.025 0.000 0.260 99 Q C 0.494 176.492 176.000 -0.002 0.000 0.965 99 Q CA 0.432 56.233 55.803 -0.003 0.000 0.898 99 Q CB 0.879 29.633 28.738 0.027 0.000 1.196 99 Q HN 1.118 nan 8.270 nan 0.000 0.402 100 A N 4.196 127.007 122.820 -0.015 0.000 2.404 100 A HA 0.464 4.769 4.320 -0.025 0.000 0.273 100 A C -0.779 176.775 177.584 -0.049 0.000 1.144 100 A CA -0.537 51.491 52.037 -0.015 0.000 0.806 100 A CB 0.325 19.306 19.000 -0.031 0.000 1.080 100 A HN 0.571 nan 8.150 nan 0.000 0.509 101 V N 4.372 124.277 119.914 -0.016 0.000 2.311 101 V HA 0.183 4.288 4.120 -0.025 0.000 0.275 101 V C 0.073 176.177 176.094 0.017 0.000 1.022 101 V CA -0.433 61.831 62.300 -0.061 0.000 0.830 101 V CB 0.860 32.593 31.823 -0.150 0.000 1.012 101 V HN 0.958 nan 8.190 nan 0.000 0.452 102 E N 2.609 122.719 120.200 -0.151 0.000 2.180 102 E HA 0.254 4.589 4.350 -0.025 0.000 0.283 102 E C -0.001 176.654 176.600 0.090 0.000 1.061 102 E CA -0.059 56.161 56.400 -0.300 0.000 0.861 102 E CB 1.196 30.158 29.700 -1.230 0.000 1.056 102 E HN 0.593 nan 8.360 nan 0.000 0.407 103 S N 2.697 118.675 115.700 0.463 0.000 2.430 103 S HA 0.407 4.862 4.470 -0.025 0.000 0.289 103 S C -0.191 174.770 174.600 0.602 0.000 1.143 103 S CA -0.747 57.771 58.200 0.531 0.000 1.067 103 S CB 0.497 64.035 63.200 0.564 0.000 0.964 103 S HN 0.554 nan 8.310 nan 0.000 0.485 104 A N 5.198 128.307 122.820 0.483 0.000 2.404 104 A HA 0.348 4.653 4.320 -0.025 0.000 0.273 104 A C 0.997 178.607 177.584 0.043 0.000 1.144 104 A CA -0.290 51.878 52.037 0.219 0.000 0.806 104 A CB 0.182 19.177 19.000 -0.009 0.000 1.080 104 A HN 1.006 nan 8.150 nan 0.000 0.509 105 K N 1.045 121.390 120.400 -0.091 0.000 2.262 105 K HA 0.044 4.349 4.320 -0.025 0.000 0.200 105 K C -0.002 176.528 176.600 -0.115 0.000 1.049 105 K CA 1.013 57.254 56.287 -0.078 0.000 0.979 105 K CB 0.123 32.551 32.500 -0.121 0.000 0.773 105 K HN 0.692 nan 8.250 nan 0.000 0.474 106 K N 0.582 120.856 120.400 -0.210 0.000 2.502 106 K HA 0.353 4.658 4.320 -0.025 0.000 0.257 106 K C -1.291 175.154 176.600 -0.257 0.000 0.938 106 K CA -0.808 55.372 56.287 -0.180 0.000 0.819 106 K CB 2.904 35.304 32.500 -0.166 0.000 1.333 106 K HN -0.156 nan 8.250 nan 0.000 0.434 107 V N -1.709 118.112 119.914 -0.154 0.000 3.007 107 V HA 0.629 4.734 4.120 -0.025 0.000 0.311 107 V C -0.078 176.074 176.094 0.097 0.000 1.120 107 V CA -0.947 61.289 62.300 -0.105 0.000 0.980 107 V CB 1.655 33.387 31.823 -0.152 0.000 1.033 107 V HN 0.902 nan 8.190 nan 0.000 0.429 108 S N 1.784 117.628 115.700 0.240 0.000 2.614 108 S HA 0.294 4.749 4.470 -0.025 0.000 0.265 108 S C 1.177 175.904 174.600 0.213 0.000 1.303 108 S CA 0.309 58.626 58.200 0.195 0.000 1.000 108 S CB 1.091 64.402 63.200 0.185 0.000 0.935 108 S HN 1.058 nan 8.310 nan 0.000 0.551 109 S N 1.477 117.250 115.700 0.122 0.000 2.387 109 S HA -0.128 4.327 4.470 -0.025 0.000 0.230 109 S C 2.096 176.750 174.600 0.089 0.000 1.035 109 S CA 1.732 59.993 58.200 0.101 0.000 1.014 109 S CB -0.762 62.471 63.200 0.055 0.000 0.836 109 S HN 0.770 nan 8.310 nan 0.000 0.466 110 S N 0.856 116.561 115.700 0.009 0.000 2.402 110 S HA 0.024 4.479 4.470 -0.025 0.000 0.229 110 S C 1.425 176.004 174.600 -0.036 0.000 1.021 110 S CA 0.907 59.058 58.200 -0.082 0.000 0.974 110 S CB -0.354 62.707 63.200 -0.232 0.000 0.800 110 S HN 0.468 nan 8.310 nan 0.000 0.484 111 F N 2.019 122.115 119.950 0.243 0.000 2.206 111 F HA 0.000 4.512 4.527 -0.025 0.000 0.298 111 F C 2.735 178.798 175.800 0.439 0.000 1.090 111 F CA 0.761 58.992 58.000 0.384 0.000 1.323 111 F CB -1.365 37.940 39.000 0.509 0.000 1.028 111 F HN 0.090 nan 8.300 nan 0.000 0.492 112 T N -0.543 114.324 114.554 0.522 0.000 2.788 112 T HA -0.171 4.164 4.350 -0.025 0.000 0.268 112 T C 1.634 176.460 174.700 0.211 0.000 1.044 112 T CA 1.472 63.807 62.100 0.392 0.000 1.139 112 T CB -0.285 68.750 68.868 0.279 0.000 0.867 112 T HN 0.292 nan 8.240 nan 0.000 0.454 113 E N 0.687 120.983 120.200 0.161 0.000 2.427 113 E HA -0.019 4.316 4.350 -0.025 0.000 0.196 113 E C -0.135 176.509 176.600 0.073 0.000 1.028 113 E CA 0.255 56.706 56.400 0.085 0.000 0.864 113 E CB 0.178 29.911 29.700 0.055 0.000 0.813 113 E HN 0.320 nan 8.360 nan 0.000 0.514 114 D N 0.429 120.899 120.400 0.116 0.000 2.468 114 D HA 0.008 4.633 4.640 -0.025 0.000 0.218 114 D C 0.728 177.052 176.300 0.040 0.000 1.155 114 D CA 0.051 54.104 54.000 0.087 0.000 0.924 114 D CB 1.161 42.054 40.800 0.155 0.000 1.029 114 D HN 0.029 nan 8.370 nan 0.000 0.515 115 S N 0.058 115.755 115.700 -0.004 0.000 2.515 115 S HA -0.136 4.319 4.470 -0.025 0.000 0.231 115 S C 1.578 176.138 174.600 -0.067 0.000 0.987 115 S CA 0.703 58.871 58.200 -0.053 0.000 0.936 115 S CB -0.202 62.972 63.200 -0.044 0.000 0.766 115 S HN 0.388 nan 8.310 nan 0.000 0.528 116 T N -0.543 113.991 114.554 -0.033 0.000 3.081 116 T HA 0.434 4.769 4.350 -0.025 0.000 0.250 116 T C 0.440 175.121 174.700 -0.031 0.000 1.100 116 T CA -0.205 61.873 62.100 -0.037 0.000 1.038 116 T CB -0.389 68.463 68.868 -0.027 0.000 0.962 116 T HN 0.398 nan 8.240 nan 0.000 0.516 117 I N 2.214 122.778 120.570 -0.010 0.000 2.382 117 I HA 0.324 4.479 4.170 -0.025 0.000 0.286 117 I C -0.216 175.901 176.117 -0.000 0.000 1.002 117 I CA -0.735 60.575 61.300 0.017 0.000 1.135 117 I CB 1.948 40.006 38.000 0.097 0.000 1.288 117 I HN -0.052 nan 8.210 nan 0.000 0.448 118 D N 5.033 125.414 120.400 -0.032 0.000 2.349 118 D HA 0.286 4.911 4.640 -0.025 0.000 0.214 118 D C 0.733 177.082 176.300 0.082 0.000 1.063 118 D CA 0.420 54.425 54.000 0.009 0.000 0.847 118 D CB 1.159 41.948 40.800 -0.017 0.000 0.933 118 D HN 0.777 nan 8.370 nan 0.000 0.513 119 G N -0.162 108.522 108.800 -0.193 0.000 2.359 119 G HA2 0.308 4.253 3.960 -0.025 0.000 0.293 119 G HA3 0.308 4.253 3.960 -0.025 0.000 0.293 119 G C -2.183 172.278 174.900 -0.731 0.000 1.300 119 G CA -0.915 43.726 45.100 -0.765 0.000 0.888 119 G HN 0.011 nan 8.290 nan 0.000 0.541 120 L N -0.480 120.141 121.223 -1.002 0.000 2.370 120 L HA 0.840 5.165 4.340 -0.025 0.000 0.266 120 L C -0.528 176.091 176.870 -0.419 0.000 1.002 120 L CA -0.739 53.761 54.840 -0.566 0.000 0.818 120 L CB 2.047 43.783 42.059 -0.538 0.000 1.325 120 L HN 0.673 nan 8.230 nan 0.000 0.418 121 L N 1.752 122.791 121.223 -0.307 0.000 2.345 121 L HA 0.739 5.064 4.340 -0.025 0.000 0.274 121 L C 0.070 176.728 176.870 -0.353 0.000 0.999 121 L CA -0.245 54.340 54.840 -0.425 0.000 0.849 121 L CB 1.217 42.811 42.059 -0.775 0.000 1.220 121 L HN 0.681 nan 8.230 nan 0.000 0.422 122 G N 4.681 113.358 108.800 -0.205 0.000 2.370 122 G HA2 0.464 4.409 3.960 -0.025 0.000 0.272 122 G HA3 0.464 4.409 3.960 -0.025 0.000 0.272 122 G C -0.027 174.811 174.900 -0.102 0.000 1.208 122 G CA -0.354 44.704 45.100 -0.070 0.000 0.856 122 G HN 0.693 nan 8.290 nan 0.000 0.500 123 L N 1.855 123.046 121.223 -0.052 0.000 3.358 123 L HA 0.308 4.633 4.340 -0.025 0.000 0.301 123 L C 1.486 178.501 176.870 0.241 0.000 1.276 123 L CA -0.347 54.463 54.840 -0.049 0.000 1.028 123 L CB 0.243 42.086 42.059 -0.360 0.000 1.421 123 L HN 0.641 nan 8.230 nan 0.000 0.604 124 A N -0.127 122.843 122.820 0.250 0.000 2.256 124 A HA 0.472 4.777 4.320 -0.025 0.000 0.276 124 A C -0.282 177.252 177.584 -0.083 0.000 1.259 124 A CA -0.065 52.102 52.037 0.216 0.000 0.813 124 A CB 0.063 19.266 19.000 0.337 0.000 1.200 124 A HN 0.088 nan 8.150 nan 0.000 0.506 125 F N -0.578 119.388 119.950 0.027 0.000 2.410 125 F HA 0.234 4.746 4.527 -0.026 0.000 0.334 125 F C 1.735 177.529 175.800 -0.009 0.000 1.134 125 F CA 0.551 58.532 58.000 -0.030 0.000 1.227 125 F CB 1.096 40.009 39.000 -0.145 0.000 1.194 125 F HN 0.420 nan 8.300 nan 0.000 0.571 126 S N -0.180 115.617 115.700 0.162 0.000 2.515 126 S HA -0.154 4.301 4.470 -0.025 0.000 0.231 126 S C 2.125 176.759 174.600 0.057 0.000 0.987 126 S CA 1.053 59.299 58.200 0.077 0.000 0.936 126 S CB -0.329 62.901 63.200 0.050 0.000 0.766 126 S HN 0.856 nan 8.310 nan 0.000 0.528 127 T N 1.738 116.328 114.554 0.061 0.000 2.946 127 T HA 0.021 4.356 4.350 -0.025 0.000 0.271 127 T C 1.189 175.885 174.700 -0.006 0.000 1.104 127 T CA 0.848 62.955 62.100 0.012 0.000 1.114 127 T CB -0.354 68.505 68.868 -0.015 0.000 0.867 127 T HN 0.357 nan 8.240 nan 0.000 0.513 128 L N 0.720 121.943 121.223 -0.000 0.000 2.592 128 L HA 0.264 4.589 4.340 -0.025 0.000 0.227 128 L C 0.965 177.846 176.870 0.019 0.000 1.127 128 L CA -0.388 54.440 54.840 -0.020 0.000 0.884 128 L CB -0.306 41.731 42.059 -0.037 0.000 1.065 128 L HN 0.204 nan 8.230 nan 0.000 0.457 129 N N 0.244 118.960 118.700 0.027 0.000 2.441 129 N HA -0.080 4.645 4.740 -0.025 0.000 0.251 129 N C 1.084 176.617 175.510 0.038 0.000 1.242 129 N CA 0.607 53.676 53.050 0.031 0.000 0.898 129 N CB 0.865 39.363 38.487 0.019 0.000 1.100 129 N HN 0.046 nan 8.380 nan 0.000 0.443 130 T N -0.637 113.955 114.554 0.063 0.000 3.134 130 T HA 0.191 4.526 4.350 -0.025 0.000 0.260 130 T C 0.242 175.013 174.700 0.119 0.000 1.027 130 T CA -0.494 61.658 62.100 0.088 0.000 0.913 130 T CB -0.422 68.522 68.868 0.125 0.000 1.046 130 T HN 0.136 nan 8.240 nan 0.000 0.553 131 V N 2.199 122.173 119.914 0.099 0.000 2.637 131 V HA 0.464 4.569 4.120 -0.025 0.000 0.296 131 V C 0.566 176.701 176.094 0.068 0.000 1.046 131 V CA -0.197 62.170 62.300 0.112 0.000 1.066 131 V CB 1.182 33.043 31.823 0.063 0.000 0.968 131 V HN 0.545 nan 8.190 nan 0.000 0.483 132 S N 4.683 120.424 115.700 0.068 0.000 2.599 132 S HA 0.616 5.071 4.470 -0.025 0.000 0.294 132 S C -2.514 172.101 174.600 0.025 0.000 1.094 132 S CA -1.534 56.687 58.200 0.034 0.000 0.931 132 S CB 2.122 65.336 63.200 0.024 0.000 1.093 132 S HN 0.609 nan 8.310 nan 0.000 0.488 133 P HA 0.197 nan 4.420 nan 0.000 0.261 133 P C -0.881 176.422 177.300 0.006 0.000 1.650 133 P CA 0.298 63.401 63.100 0.006 0.000 0.846 133 P CB -0.458 31.242 31.700 -0.000 0.000 1.758 134 Q N -0.217 119.588 119.800 0.008 0.000 2.423 134 Q HA 0.402 4.727 4.340 -0.025 0.000 0.278 134 Q C -0.361 175.641 176.000 0.002 0.000 1.097 134 Q CA -0.924 54.885 55.803 0.009 0.000 0.809 134 Q CB 2.119 30.862 28.738 0.009 0.000 1.391 134 Q HN 0.066 nan 8.270 nan 0.000 0.428 135 Q N 1.026 120.825 119.800 -0.002 0.000 2.257 135 Q HA 0.435 4.760 4.340 -0.025 0.000 0.262 135 Q C -0.906 175.086 176.000 -0.013 0.000 0.997 135 Q CA -0.521 55.275 55.803 -0.012 0.000 0.873 135 Q CB 1.860 30.585 28.738 -0.022 0.000 1.312 135 Q HN 0.373 nan 8.270 nan 0.000 0.450 136 K N 0.863 121.251 120.400 -0.020 0.000 2.154 136 K HA 0.236 4.541 4.320 -0.025 0.000 0.264 136 K C 0.416 177.002 176.600 -0.022 0.000 1.008 136 K CA -0.154 56.120 56.287 -0.022 0.000 0.937 136 K CB 0.644 33.117 32.500 -0.044 0.000 1.002 136 K HN 0.708 nan 8.250 nan 0.000 0.469 137 T N -1.169 113.382 114.554 -0.006 0.000 2.766 137 T HA 0.024 4.359 4.350 -0.025 0.000 0.295 137 T C 1.046 175.748 174.700 0.004 0.000 1.024 137 T CA -0.427 61.678 62.100 0.009 0.000 1.018 137 T CB 0.287 69.184 68.868 0.049 0.000 1.002 137 T HN 0.515 nan 8.240 nan 0.000 0.532 138 F N 0.342 120.208 119.950 -0.140 0.000 2.171 138 F HA 0.026 4.537 4.527 -0.025 0.000 0.300 138 F C 1.806 177.556 175.800 -0.083 0.000 1.090 138 F CA 0.916 58.809 58.000 -0.178 0.000 1.293 138 F CB -0.489 38.313 39.000 -0.329 0.000 1.013 138 F HN 0.719 nan 8.300 nan 0.000 0.486 139 F N 0.678 120.545 119.950 -0.140 0.000 2.146 139 F HA -0.215 4.298 4.527 -0.024 0.000 0.298 139 F C 2.120 177.862 175.800 -0.096 0.000 1.096 139 F CA 1.562 59.508 58.000 -0.089 0.000 1.275 139 F CB -0.301 38.755 39.000 0.093 0.000 1.008 139 F HN -0.124 nan 8.300 nan 0.000 0.480 140 D N 0.292 120.588 120.400 -0.173 0.000 2.178 140 D HA -0.167 4.458 4.640 -0.025 0.000 0.202 140 D C 1.672 177.827 176.300 -0.242 0.000 0.974 140 D CA 1.286 55.131 54.000 -0.259 0.000 0.841 140 D CB -0.445 40.288 40.800 -0.113 0.000 0.953 140 D HN 0.419 nan 8.370 nan 0.000 0.478 141 N N -0.435 118.121 118.700 -0.239 0.000 2.409 141 N HA -0.001 4.724 4.740 -0.025 0.000 0.179 141 N C 1.483 176.818 175.510 -0.292 0.000 1.032 141 N CA 0.667 53.575 53.050 -0.237 0.000 0.898 141 N CB 0.203 38.552 38.487 -0.230 0.000 0.971 141 N HN 0.060 nan 8.380 nan 0.000 0.441 142 A N 0.939 123.521 122.820 -0.397 0.000 2.072 142 A HA 0.010 4.315 4.320 -0.025 0.000 0.216 142 A C 1.885 179.362 177.584 -0.178 0.000 1.156 142 A CA 0.719 52.547 52.037 -0.348 0.000 0.701 142 A CB -0.005 18.716 19.000 -0.466 0.000 0.816 142 A HN 0.106 nan 8.150 nan 0.000 0.458 143 K N 0.053 120.324 120.400 -0.214 0.000 2.147 143 K HA -0.100 4.205 4.320 -0.025 0.000 0.205 143 K C 2.207 178.762 176.600 -0.074 0.000 1.049 143 K CA 1.037 57.230 56.287 -0.157 0.000 0.936 143 K CB -0.288 32.051 32.500 -0.269 0.000 0.722 143 K HN 0.446 nan 8.250 nan 0.000 0.446 144 A N 1.325 124.096 122.820 -0.082 0.000 1.940 144 A HA -0.188 4.117 4.320 -0.025 0.000 0.219 144 A C 2.121 179.691 177.584 -0.022 0.000 1.176 144 A CA 2.289 54.298 52.037 -0.046 0.000 0.631 144 A CB -0.439 18.529 19.000 -0.054 0.000 0.814 144 A HN 0.414 nan 8.150 nan 0.000 0.446 145 S N -1.336 114.350 115.700 -0.024 0.000 2.503 145 S HA 0.324 4.779 4.470 -0.025 0.000 0.215 145 S C 0.589 175.213 174.600 0.040 0.000 1.003 145 S CA -0.406 57.794 58.200 0.001 0.000 0.910 145 S CB -0.459 62.733 63.200 -0.015 0.000 0.790 145 S HN 0.345 nan 8.310 nan 0.000 0.514 146 L N 2.511 123.772 121.223 0.064 0.000 2.456 146 L HA 0.174 4.499 4.340 -0.025 0.000 0.272 146 L C 0.988 177.939 176.870 0.135 0.000 1.189 146 L CA -0.360 54.564 54.840 0.141 0.000 0.846 146 L CB 0.365 42.550 42.059 0.210 0.000 1.111 146 L HN 0.085 nan 8.230 nan 0.000 0.475 147 D N 0.185 120.681 120.400 0.160 0.000 2.178 147 D HA -0.085 4.540 4.640 -0.025 0.000 0.201 147 D C 0.574 176.961 176.300 0.144 0.000 0.980 147 D CA 1.065 55.147 54.000 0.137 0.000 0.842 147 D CB 0.257 41.147 40.800 0.150 0.000 0.948 147 D HN 0.360 nan 8.370 nan 0.000 0.472 148 S N -1.107 114.705 115.700 0.186 0.000 2.546 148 S HA 0.384 4.839 4.470 -0.025 0.000 0.272 148 S C -2.806 171.931 174.600 0.229 0.000 1.140 148 S CA -1.384 56.924 58.200 0.179 0.000 0.920 148 S CB 1.848 65.158 63.200 0.183 0.000 1.083 148 S HN -0.278 nan 8.310 nan 0.000 0.476 149 P HA 0.321 nan 4.420 nan 0.000 0.237 149 P C -0.956 176.638 177.300 0.490 0.000 1.788 149 P CA 0.003 63.276 63.100 0.288 0.000 1.061 149 P CB 0.064 31.868 31.700 0.173 0.000 1.967 150 V N 3.831 124.067 119.914 0.537 0.000 3.120 150 V HA 0.699 4.804 4.120 -0.025 0.000 0.303 150 V C -1.358 174.842 176.094 0.177 0.000 1.238 150 V CA -0.808 61.682 62.300 0.317 0.000 1.008 150 V CB 2.510 34.430 31.823 0.162 0.000 1.064 150 V HN 0.272 nan 8.190 nan 0.000 0.434 151 F N 1.528 121.294 119.950 -0.306 0.000 2.596 151 F HA 0.864 5.377 4.527 -0.025 0.000 0.311 151 F C -0.477 175.029 175.800 -0.490 0.000 1.116 151 F CA -0.497 57.145 58.000 -0.596 0.000 0.957 151 F CB 1.620 39.937 39.000 -1.138 0.000 1.250 151 F HN 0.508 nan 8.300 nan 0.000 0.444 152 T N 0.747 115.089 114.554 -0.352 0.000 2.885 152 T HA 0.900 5.235 4.350 -0.025 0.000 0.285 152 T C -0.738 173.753 174.700 -0.348 0.000 1.019 152 T CA -0.527 61.266 62.100 -0.511 0.000 1.010 152 T CB 1.642 70.083 68.868 -0.713 0.000 1.022 152 T HN 1.374 nan 8.240 nan 0.000 0.466 153 A N 1.727 124.282 122.820 -0.442 0.000 2.318 153 A HA 0.649 4.954 4.320 -0.025 0.000 0.317 153 A C -0.752 176.505 177.584 -0.545 0.000 1.159 153 A CA -0.681 51.078 52.037 -0.464 0.000 0.799 153 A CB 1.106 20.013 19.000 -0.155 0.000 1.194 153 A HN 0.830 nan 8.150 nan 0.000 0.479 154 D N 3.291 123.389 120.400 -0.502 0.000 2.412 154 D HA 0.390 5.015 4.640 -0.025 0.000 0.276 154 D C -0.822 175.308 176.300 -0.283 0.000 1.196 154 D CA -0.002 53.853 54.000 -0.242 0.000 0.905 154 D CB 0.159 40.943 40.800 -0.027 0.000 1.081 154 D HN 0.445 nan 8.370 nan 0.000 0.502 155 L N 1.575 122.606 121.223 -0.320 0.000 2.350 155 L HA 0.647 4.972 4.340 -0.025 0.000 0.275 155 L C 1.337 178.121 176.870 -0.143 0.000 1.099 155 L CA -0.788 53.796 54.840 -0.426 0.000 0.808 155 L CB 1.696 43.373 42.059 -0.637 0.000 1.149 155 L HN 0.257 nan 8.230 nan 0.000 0.442 156 G N 0.606 109.388 108.800 -0.029 0.000 2.462 156 G HA2 0.298 4.243 3.960 -0.025 0.000 0.319 156 G HA3 0.298 4.243 3.960 -0.025 0.000 0.319 156 G C -1.641 173.339 174.900 0.133 0.000 1.171 156 G CA -0.299 44.853 45.100 0.087 0.000 0.920 156 G HN 0.476 nan 8.290 nan 0.000 0.499 157 Y N 1.370 121.609 120.300 -0.101 0.000 2.425 157 Y HA 0.300 4.839 4.550 -0.019 0.000 0.347 157 Y C 0.613 176.394 175.900 -0.198 0.000 0.976 157 Y CA -0.730 57.159 58.100 -0.351 0.000 1.190 157 Y CB -0.367 37.710 38.460 -0.638 0.000 1.136 157 Y HN 0.762 nan 8.280 nan 0.000 0.517 158 H N 2.927 121.759 119.070 -0.396 0.000 2.713 158 H HA -0.144 4.396 4.556 -0.026 0.000 0.311 158 H C -0.297 174.917 175.328 -0.189 0.000 1.175 158 H CA 0.818 56.641 56.048 -0.376 0.000 1.143 158 H CB -1.430 27.972 29.762 -0.599 0.000 1.434 158 H HN 0.810 nan 8.280 nan 0.000 0.418 163 G N -0.951 107.855 108.800 0.009 0.000 3.021 163 G HA2 0.773 4.718 3.960 -0.025 0.000 0.290 163 G HA3 0.773 4.718 3.960 -0.025 0.000 0.290 163 G C -1.670 173.173 174.900 -0.096 0.000 1.291 163 G CA -0.560 44.499 45.100 -0.069 0.000 0.834 163 G HN 0.648 nan 8.290 nan 0.000 0.564 164 T N -0.578 113.869 114.554 -0.178 0.000 2.916 164 T HA 0.512 4.847 4.350 -0.025 0.000 0.305 164 T C -1.970 172.557 174.700 -0.290 0.000 1.119 164 T CA -0.212 61.810 62.100 -0.130 0.000 1.008 164 T CB 1.764 70.624 68.868 -0.015 0.000 1.129 164 T HN 0.324 nan 8.240 nan 0.000 0.480 165 Y N 1.887 122.141 120.300 -0.077 0.000 2.345 165 Y HA 0.452 4.988 4.550 -0.023 0.000 0.331 165 Y C 0.506 176.353 175.900 -0.089 0.000 0.959 165 Y CA -0.732 57.296 58.100 -0.119 0.000 1.204 165 Y CB 1.220 39.650 38.460 -0.051 0.000 1.135 165 Y HN 0.578 nan 8.280 nan 0.000 0.477 166 N N 2.993 121.642 118.700 -0.085 0.000 2.370 166 N HA 0.593 5.318 4.740 -0.025 0.000 0.303 166 N C -1.737 173.608 175.510 -0.274 0.000 1.103 166 N CA -0.692 52.309 53.050 -0.082 0.000 0.848 166 N CB 1.516 39.740 38.487 -0.438 0.000 1.235 166 N HN 0.278 nan 8.380 nan 0.000 0.496 167 F N 0.169 120.251 119.950 0.219 0.000 2.518 167 F HA 0.466 4.979 4.527 -0.024 0.000 0.323 167 F C 0.977 176.994 175.800 0.361 0.000 1.129 167 F CA -0.237 57.932 58.000 0.281 0.000 0.920 167 F CB 2.090 41.279 39.000 0.315 0.000 1.160 167 F HN 0.702 nan 8.300 nan 0.000 0.440 168 G N 2.770 111.840 108.800 0.451 0.000 2.176 168 G HA2 -0.217 3.728 3.960 -0.025 0.000 0.232 168 G HA3 -0.217 3.728 3.960 -0.025 0.000 0.232 168 G C -0.414 174.757 174.900 0.452 0.000 0.986 168 G CA 0.073 45.437 45.100 0.440 0.000 0.643 168 G HN 1.094 nan 8.290 nan 0.000 0.522 169 F N -1.487 118.574 119.950 0.184 0.000 2.725 169 F HA 0.758 5.270 4.527 -0.025 0.000 0.309 169 F C -1.226 174.678 175.800 0.173 0.000 1.132 169 F CA -1.923 56.173 58.000 0.159 0.000 0.957 169 F CB 0.861 39.948 39.000 0.145 0.000 1.286 169 F HN 0.022 nan 8.300 nan 0.000 0.440 170 I N 2.541 123.210 120.570 0.165 0.000 2.339 170 I HA 0.217 4.372 4.170 -0.025 0.000 0.290 170 I C -0.868 175.382 176.117 0.221 0.000 0.994 170 I CA -0.491 60.888 61.300 0.131 0.000 1.191 170 I CB 1.274 39.404 38.000 0.217 0.000 1.343 170 I HN 0.560 nan 8.210 nan 0.000 0.458 171 D N 4.916 125.403 120.400 0.145 0.000 2.374 171 D HA 0.032 4.657 4.640 -0.025 0.000 0.240 171 D C 1.370 177.671 176.300 0.002 0.000 1.229 171 D CA -0.146 53.959 54.000 0.175 0.000 0.895 171 D CB 1.071 41.970 40.800 0.165 0.000 1.046 171 D HN 0.648 nan 8.370 nan 0.000 0.498 172 T N -0.522 114.026 114.554 -0.009 0.000 3.072 172 T HA -0.165 4.170 4.350 -0.025 0.000 0.266 172 T C 1.698 176.102 174.700 -0.493 0.000 1.127 172 T CA 1.262 63.185 62.100 -0.294 0.000 1.107 172 T CB -0.427 68.348 68.868 -0.156 0.000 0.910 172 T HN 0.393 nan 8.240 nan 0.000 0.513 173 T N -0.977 113.412 114.554 -0.274 0.000 3.072 173 T HA 0.341 4.676 4.350 -0.025 0.000 0.266 173 T C 1.928 176.461 174.700 -0.277 0.000 1.127 173 T CA 0.512 62.466 62.100 -0.244 0.000 1.107 173 T CB -0.429 68.373 68.868 -0.110 0.000 0.910 173 T HN 0.482 nan 8.240 nan 0.000 0.513 174 A N 0.123 122.731 122.820 -0.353 0.000 2.238 174 A HA 0.499 4.804 4.320 -0.025 0.000 0.210 174 A C 0.478 177.878 177.584 -0.307 0.000 1.179 174 A CA -0.280 51.596 52.037 -0.268 0.000 0.827 174 A CB -0.278 18.576 19.000 -0.244 0.000 0.856 174 A HN 0.829 nan 8.150 nan 0.000 0.488 175 Y N -2.666 117.347 120.300 -0.478 0.000 2.677 175 Y HA 0.719 5.252 4.550 -0.027 0.000 0.334 175 Y C -0.230 175.542 175.900 -0.214 0.000 1.154 175 Y CA -0.914 56.977 58.100 -0.347 0.000 1.070 175 Y CB 0.506 38.675 38.460 -0.485 0.000 1.294 175 Y HN -0.012 nan 8.280 nan 0.000 0.475 176 T N -1.251 113.310 114.554 0.012 0.000 2.912 176 T HA 0.746 5.081 4.350 -0.025 0.000 0.288 176 T C 0.407 175.143 174.700 0.059 0.000 1.030 176 T CA -0.151 61.916 62.100 -0.054 0.000 1.020 176 T CB 1.065 69.906 68.868 -0.045 0.000 1.056 176 T HN 2.202 nan 8.240 nan 0.000 0.480 177 G N 1.971 110.778 108.800 0.012 0.000 2.525 177 G HA2 0.033 3.978 3.960 -0.025 0.000 0.248 177 G HA3 0.033 3.978 3.960 -0.025 0.000 0.248 177 G C -0.058 174.920 174.900 0.129 0.000 1.238 177 G CA -0.020 45.103 45.100 0.038 0.000 0.926 177 G HN 2.071 nan 8.290 nan 0.000 0.574 178 S N -1.030 114.725 115.700 0.092 0.000 2.638 178 S HA 0.786 5.241 4.470 -0.025 0.000 0.302 178 S C -0.144 174.436 174.600 -0.034 0.000 1.096 178 S CA -0.701 57.562 58.200 0.106 0.000 0.953 178 S CB 2.117 65.353 63.200 0.060 0.000 1.107 178 S HN 0.937 nan 8.310 nan 0.000 0.503 179 I N 1.677 122.165 120.570 -0.137 0.000 2.474 179 I HA 0.248 4.403 4.170 -0.025 0.000 0.287 179 I C 0.096 176.019 176.117 -0.324 0.000 1.048 179 I CA -0.029 61.046 61.300 -0.375 0.000 1.383 179 I CB 1.249 38.898 38.000 -0.586 0.000 1.412 179 I HN 0.602 nan 8.210 nan 0.000 0.531 180 T N 5.676 120.047 114.554 -0.305 0.000 2.767 180 T HA 0.422 4.757 4.350 -0.025 0.000 0.284 180 T C -0.678 173.850 174.700 -0.286 0.000 0.973 180 T CA -0.238 61.748 62.100 -0.190 0.000 0.996 180 T CB 0.353 69.160 68.868 -0.102 0.000 0.927 180 T HN 0.153 nan 8.240 nan 0.000 0.456 181 Y N 1.193 121.477 120.300 -0.027 0.000 2.419 181 Y HA 0.605 5.142 4.550 -0.023 0.000 0.328 181 Y C 0.941 176.852 175.900 0.018 0.000 1.162 181 Y CA -0.534 57.548 58.100 -0.030 0.000 1.174 181 Y CB 1.975 40.418 38.460 -0.029 0.000 1.228 181 Y HN 0.496 nan 8.280 nan 0.000 0.473 182 T N 0.997 115.668 114.554 0.195 0.000 2.903 182 T HA 0.764 5.099 4.350 -0.025 0.000 0.299 182 T C -0.202 174.626 174.700 0.214 0.000 1.093 182 T CA -0.468 61.747 62.100 0.191 0.000 1.002 182 T CB 0.772 69.763 68.868 0.204 0.000 1.127 182 T HN 0.854 nan 8.240 nan 0.000 0.488 183 A N 2.059 125.004 122.820 0.209 0.000 2.311 183 A HA 0.720 5.025 4.320 -0.025 0.000 0.272 183 A C 0.383 178.120 177.584 0.254 0.000 1.438 183 A CA -0.109 52.044 52.037 0.194 0.000 0.819 183 A CB -0.293 18.797 19.000 0.150 0.000 1.336 183 A HN 1.007 nan 8.150 nan 0.000 0.528 184 S N -2.488 113.296 115.700 0.139 0.000 2.614 184 S HA 0.452 4.907 4.470 -0.025 0.000 0.275 184 S C 0.015 174.576 174.600 -0.065 0.000 1.161 184 S CA 0.164 58.385 58.200 0.036 0.000 0.969 184 S CB 1.123 64.371 63.200 0.080 0.000 1.059 184 S HN 1.336 nan 8.310 nan 0.000 0.482 185 T N 1.563 115.978 114.554 -0.233 0.000 3.186 185 T HA 0.317 4.652 4.350 -0.025 0.000 0.257 185 T C 1.204 175.757 174.700 -0.245 0.000 1.029 185 T CA -0.225 61.606 62.100 -0.449 0.000 0.916 185 T CB -0.055 68.284 68.868 -0.882 0.000 1.041 185 T HN 0.580 nan 8.240 nan 0.000 0.562 186 K N 1.249 121.579 120.400 -0.116 0.000 2.147 186 K HA -0.042 4.263 4.320 -0.025 0.000 0.205 186 K C 1.932 178.494 176.600 -0.064 0.000 1.049 186 K CA 1.264 57.506 56.287 -0.075 0.000 0.936 186 K CB 0.040 32.526 32.500 -0.022 0.000 0.722 186 K HN 0.505 nan 8.250 nan 0.000 0.446 187 Q N -1.450 118.329 119.800 -0.035 0.000 2.282 187 Q HA 0.132 4.457 4.340 -0.025 0.000 0.206 187 Q C 0.609 176.435 176.000 -0.289 0.000 0.878 187 Q CA 0.387 56.149 55.803 -0.069 0.000 0.944 187 Q CB 1.323 30.123 28.738 0.103 0.000 1.100 187 Q HN 0.470 nan 8.270 nan 0.000 0.509 188 G N 0.761 109.436 108.800 -0.210 0.000 2.176 188 G HA2 -0.280 3.665 3.960 -0.025 0.000 0.253 188 G HA3 -0.280 3.665 3.960 -0.025 0.000 0.253 188 G C -0.091 174.802 174.900 -0.013 0.000 0.979 188 G CA -0.147 44.842 45.100 -0.185 0.000 0.641 188 G HN 0.323 nan 8.290 nan 0.000 0.530 189 F N -1.451 118.649 119.950 0.251 0.000 2.497 189 F HA 0.623 5.136 4.527 -0.024 0.000 0.331 189 F C 0.471 176.509 175.800 0.396 0.000 1.060 189 F CA -1.490 56.715 58.000 0.342 0.000 0.989 189 F CB 0.902 40.086 39.000 0.306 0.000 1.245 189 F HN 0.003 nan 8.300 nan 0.000 0.486 190 W N 2.354 124.109 121.300 0.758 0.000 1.828 190 W HA 0.188 4.833 4.660 -0.024 0.000 0.470 190 W C 0.009 176.879 176.519 0.585 0.000 0.786 190 W CA -0.077 57.659 57.345 0.652 0.000 1.816 190 W CB -0.227 29.576 29.460 0.572 0.000 1.798 190 W HN 0.285 nan 8.180 nan 0.000 0.252 191 E N 4.089 124.676 120.200 0.645 0.000 2.156 191 E HA 0.295 4.630 4.350 -0.025 0.000 0.279 191 E C -0.347 176.575 176.600 0.536 0.000 0.965 191 E CA -0.697 56.020 56.400 0.528 0.000 0.789 191 E CB 1.136 31.061 29.700 0.375 0.000 1.098 191 E HN 0.328 nan 8.360 nan 0.000 0.397 192 W N 2.038 123.474 121.300 0.227 0.000 3.018 192 W HA 0.504 5.148 4.660 -0.028 0.000 0.352 192 W C -1.661 174.939 176.519 0.135 0.000 1.230 192 W CA -1.114 56.333 57.345 0.170 0.000 1.162 192 W CB 0.449 30.006 29.460 0.162 0.000 1.483 192 W HN 0.238 nan 8.180 nan 0.000 0.584 193 T N 1.941 116.573 114.554 0.131 0.000 2.833 193 T HA 0.293 4.628 4.350 -0.025 0.000 0.297 193 T C -0.190 174.434 174.700 -0.126 0.000 1.015 193 T CA -0.213 61.822 62.100 -0.107 0.000 0.963 193 T CB 1.368 70.255 68.868 0.032 0.000 0.955 193 T HN 0.515 nan 8.240 nan 0.000 0.449 194 S N 1.885 117.292 115.700 -0.490 0.000 2.580 194 S HA 0.195 4.650 4.470 -0.025 0.000 0.274 194 S C 1.586 176.241 174.600 0.092 0.000 1.329 194 S CA -0.341 57.767 58.200 -0.153 0.000 1.036 194 S CB 0.471 63.569 63.200 -0.169 0.000 0.919 194 S HN 0.810 nan 8.310 nan 0.000 0.515 195 T N 1.345 116.032 114.554 0.222 0.000 3.129 195 T HA 0.510 4.845 4.350 -0.025 0.000 0.251 195 T C 0.957 175.834 174.700 0.295 0.000 1.117 195 T CA 0.242 62.486 62.100 0.239 0.000 1.034 195 T CB -0.348 68.672 68.868 0.253 0.000 0.968 195 T HN 1.150 nan 8.240 nan 0.000 0.526 196 G N 0.587 109.535 108.800 0.248 0.000 2.345 196 G HA2 0.426 4.371 3.960 -0.025 0.000 0.285 196 G HA3 0.426 4.371 3.960 -0.025 0.000 0.285 196 G C -2.027 172.732 174.900 -0.234 0.000 1.297 196 G CA -0.536 44.455 45.100 -0.181 0.000 0.875 196 G HN 0.723 nan 8.290 nan 0.000 0.506 197 Y N -2.041 117.693 120.300 -0.943 0.000 2.609 197 Y HA 0.908 5.443 4.550 -0.026 0.000 0.336 197 Y C -0.401 175.106 175.900 -0.654 0.000 1.129 197 Y CA -1.018 56.712 58.100 -0.617 0.000 1.040 197 Y CB 1.196 39.426 38.460 -0.384 0.000 1.310 197 Y HN 1.824 nan 8.280 nan 0.000 0.460 198 A N 1.383 123.917 122.820 -0.477 0.000 2.498 198 A HA 0.822 5.127 4.320 -0.025 0.000 0.298 198 A C -1.969 175.476 177.584 -0.231 0.000 1.075 198 A CA -0.908 50.907 52.037 -0.369 0.000 0.714 198 A CB 1.739 20.655 19.000 -0.140 0.000 1.299 198 A HN 0.843 nan 8.150 nan 0.000 0.407 199 V N 1.976 121.841 119.914 -0.082 0.000 2.417 199 V HA 0.641 4.746 4.120 -0.025 0.000 0.291 199 V C 1.175 177.248 176.094 -0.035 0.000 1.024 199 V CA 0.827 63.147 62.300 0.033 0.000 0.861 199 V CB 0.379 32.245 31.823 0.073 0.000 0.985 199 V HN 2.231 nan 8.190 nan 0.000 0.436 200 G N 5.104 113.895 108.800 -0.016 0.000 2.596 200 G HA2 -0.300 3.645 3.960 -0.025 0.000 0.295 200 G HA3 -0.300 3.645 3.960 -0.025 0.000 0.295 200 G C 0.780 175.648 174.900 -0.054 0.000 1.240 200 G CA 0.511 45.584 45.100 -0.045 0.000 0.985 200 G HN 1.583 nan 8.290 nan 0.000 0.555 201 S N 0.873 116.539 115.700 -0.056 0.000 2.622 201 S HA 0.542 4.997 4.470 -0.025 0.000 0.236 201 S C 1.530 176.098 174.600 -0.054 0.000 0.956 201 S CA 0.765 58.934 58.200 -0.053 0.000 0.971 201 S CB 0.446 63.618 63.200 -0.046 0.000 0.782 201 S HN 1.613 nan 8.310 nan 0.000 0.468 202 G N 1.600 110.362 108.800 -0.063 0.000 2.751 202 G HA2 0.417 4.362 3.960 -0.025 0.000 0.187 202 G HA3 0.417 4.362 3.960 -0.025 0.000 0.187 202 G C -0.114 174.743 174.900 -0.073 0.000 1.733 202 G CA 0.030 45.089 45.100 -0.068 0.000 0.898 202 G HN 0.478 nan 8.290 nan 0.000 0.408 203 F N -0.897 118.923 119.950 -0.216 0.000 2.835 203 F HA 0.695 5.204 4.527 -0.029 0.000 0.373 203 F C -0.441 175.189 175.800 -0.284 0.000 1.209 203 F CA -0.716 57.120 58.000 -0.273 0.000 1.082 203 F CB 1.896 40.779 39.000 -0.194 0.000 1.472 203 F HN 0.348 nan 8.300 nan 0.000 0.519 204 S N 1.433 117.008 115.700 -0.208 0.000 2.733 204 S HA 0.579 5.034 4.470 -0.025 0.000 0.294 204 S C -1.241 173.332 174.600 -0.046 0.000 1.149 204 S CA -0.143 58.035 58.200 -0.037 0.000 1.034 204 S CB 0.849 64.117 63.200 0.113 0.000 1.015 204 S HN 0.968 nan 8.310 nan 0.000 0.486 205 T N 2.832 117.368 114.554 -0.031 0.000 2.982 205 T HA 0.545 4.880 4.350 -0.025 0.000 0.321 205 T C -1.023 173.708 174.700 0.051 0.000 1.229 205 T CA -0.385 61.732 62.100 0.027 0.000 1.044 205 T CB 1.630 70.531 68.868 0.055 0.000 1.184 205 T HN 0.478 nan 8.240 nan 0.000 0.477 206 S N 3.545 119.271 115.700 0.043 0.000 2.499 206 S HA 0.611 5.066 4.470 -0.025 0.000 0.275 206 S C -0.065 174.544 174.600 0.014 0.000 1.257 206 S CA -0.467 57.755 58.200 0.037 0.000 1.050 206 S CB -0.082 63.137 63.200 0.032 0.000 0.937 206 S HN 0.534 nan 8.310 nan 0.000 0.490 212 G N 1.335 110.051 108.800 -0.141 0.000 2.721 212 G HA2 0.696 4.641 3.960 -0.025 0.000 0.296 212 G HA3 0.696 4.641 3.960 -0.025 0.000 0.296 212 G C -0.896 174.087 174.900 0.137 0.000 1.383 212 G CA -0.747 44.363 45.100 0.016 0.000 0.788 212 G HN 0.617 nan 8.290 nan 0.000 0.500 213 I N -2.320 118.416 120.570 0.277 0.000 2.646 213 I HA 0.856 5.011 4.170 -0.025 0.000 0.299 213 I C 0.131 176.608 176.117 0.600 0.000 1.036 213 I CA -1.341 60.216 61.300 0.427 0.000 1.074 213 I CB 2.441 40.518 38.000 0.128 0.000 1.258 213 I HN 0.649 nan 8.210 nan 0.000 0.430 214 A N 3.356 126.593 122.820 0.695 0.000 2.302 214 A HA 0.465 4.770 4.320 -0.025 0.000 0.295 214 A C -0.812 177.056 177.584 0.474 0.000 1.235 214 A CA -0.115 52.269 52.037 0.578 0.000 0.876 214 A CB 0.042 19.285 19.000 0.405 0.000 1.133 214 A HN 0.745 nan 8.150 nan 0.000 0.533 215 D N 2.536 123.157 120.400 0.369 0.000 2.421 215 D HA 0.245 4.870 4.640 -0.025 0.000 0.254 215 D C 1.370 177.821 176.300 0.253 0.000 1.238 215 D CA 0.276 54.449 54.000 0.289 0.000 0.919 215 D CB 1.159 42.084 40.800 0.209 0.000 1.152 215 D HN 0.465 nan 8.370 nan 0.000 0.552 216 T N 0.015 114.710 114.554 0.235 0.000 2.929 216 T HA -0.025 4.310 4.350 -0.025 0.000 0.271 216 T C 1.590 176.420 174.700 0.216 0.000 1.085 216 T CA 0.880 63.107 62.100 0.212 0.000 1.125 216 T CB 0.002 69.001 68.868 0.217 0.000 0.874 216 T HN 0.335 nan 8.240 nan 0.000 0.494 217 G N 0.189 109.107 108.800 0.198 0.000 3.189 217 G HA2 0.313 4.258 3.960 -0.025 0.000 0.225 217 G HA3 0.313 4.258 3.960 -0.025 0.000 0.225 217 G C 0.148 175.147 174.900 0.166 0.000 1.159 217 G CA -0.287 44.918 45.100 0.175 0.000 0.763 217 G HN 0.476 nan 8.290 nan 0.000 0.549 218 T N 0.274 114.938 114.554 0.184 0.000 2.797 218 T HA 0.353 4.688 4.350 -0.025 0.000 0.279 218 T C 1.431 176.244 174.700 0.188 0.000 0.991 218 T CA -0.325 61.886 62.100 0.185 0.000 0.979 218 T CB 1.877 70.863 68.868 0.197 0.000 0.943 218 T HN -0.004 nan 8.240 nan 0.000 0.444 219 T N 3.288 117.937 114.554 0.159 0.000 2.737 219 T HA 0.095 4.430 4.350 -0.025 0.000 0.265 219 T C 0.950 175.647 174.700 -0.005 0.000 1.038 219 T CA 0.998 63.160 62.100 0.102 0.000 1.144 219 T CB -0.054 68.830 68.868 0.027 0.000 0.866 219 T HN 0.324 nan 8.240 nan 0.000 0.434 220 L N 0.325 121.493 121.223 -0.091 0.000 2.376 220 L HA 0.604 4.929 4.340 -0.025 0.000 0.267 220 L C -0.635 176.009 176.870 -0.377 0.000 1.035 220 L CA -1.282 53.340 54.840 -0.364 0.000 0.800 220 L CB 0.972 42.638 42.059 -0.656 0.000 1.290 220 L HN 0.106 nan 8.230 nan 0.000 0.462 221 L N 0.768 121.688 121.223 -0.505 0.000 2.280 221 L HA 0.377 4.702 4.340 -0.025 0.000 0.287 221 L C -1.345 175.140 176.870 -0.642 0.000 1.023 221 L CA 0.078 54.635 54.840 -0.471 0.000 0.819 221 L CB 0.457 42.248 42.059 -0.447 0.000 1.212 221 L HN 0.180 nan 8.230 nan 0.000 0.420 222 Y N 6.086 126.195 120.300 -0.318 0.000 2.342 222 Y HA 0.627 5.163 4.550 -0.023 0.000 0.338 222 Y C -0.397 175.286 175.900 -0.362 0.000 0.965 222 Y CA -0.575 57.366 58.100 -0.266 0.000 1.159 222 Y CB 1.252 39.608 38.460 -0.173 0.000 1.157 222 Y HN 0.421 nan 8.280 nan 0.000 0.486 223 L N 5.679 126.775 121.223 -0.212 0.000 2.309 223 L HA 0.658 4.983 4.340 -0.025 0.000 0.261 223 L C -2.412 174.365 176.870 -0.154 0.000 1.021 223 L CA -3.195 51.480 54.840 -0.275 0.000 0.823 223 L CB 1.784 43.605 42.059 -0.396 0.000 1.366 223 L HN 0.323 nan 8.230 nan 0.000 0.423 224 P HA 0.038 nan 4.420 nan 0.000 0.266 224 P C 0.091 177.355 177.300 -0.060 0.000 1.193 224 P CA 0.103 63.155 63.100 -0.081 0.000 0.770 224 P CB 0.394 32.048 31.700 -0.076 0.000 0.836 225 A N 3.415 126.232 122.820 -0.005 0.000 1.892 225 A HA -0.238 4.067 4.320 -0.025 0.000 0.218 225 A C 2.020 179.627 177.584 0.039 0.000 1.188 225 A CA 2.869 54.933 52.037 0.045 0.000 0.631 225 A CB -2.132 16.903 19.000 0.058 0.000 0.822 225 A HN 0.646 nan 8.150 nan 0.000 0.447 226 T N -2.851 111.711 114.554 0.014 0.000 2.915 226 T HA -0.025 4.310 4.350 -0.025 0.000 0.269 226 T C 1.612 176.299 174.700 -0.021 0.000 1.071 226 T CA 1.330 63.443 62.100 0.021 0.000 1.132 226 T CB -0.514 68.371 68.868 0.027 0.000 0.878 226 T HN 0.099 nan 8.240 nan 0.000 0.479 227 V N 1.147 120.991 119.914 -0.118 0.000 2.379 227 V HA -0.061 4.044 4.120 -0.025 0.000 0.245 227 V C 2.893 178.864 176.094 -0.206 0.000 1.044 227 V CA 1.045 63.161 62.300 -0.306 0.000 1.036 227 V CB -0.571 30.934 31.823 -0.529 0.000 0.664 227 V HN 0.375 nan 8.190 nan 0.000 0.453 228 V N -0.533 119.290 119.914 -0.150 0.000 2.427 228 V HA -0.220 3.885 4.120 -0.025 0.000 0.248 228 V C 2.641 178.710 176.094 -0.042 0.000 1.051 228 V CA 2.188 64.410 62.300 -0.130 0.000 1.048 228 V CB -0.532 31.271 31.823 -0.034 0.000 0.666 228 V HN 0.567 nan 8.190 nan 0.000 0.456 229 S N -0.154 115.575 115.700 0.048 0.000 2.370 229 S HA -0.204 4.251 4.470 -0.025 0.000 0.226 229 S C 2.173 176.810 174.600 0.062 0.000 1.033 229 S CA 1.572 59.834 58.200 0.103 0.000 1.011 229 S CB -0.330 62.955 63.200 0.142 0.000 0.852 229 S HN 0.632 nan 8.310 nan 0.000 0.457 230 A N -0.226 122.624 122.820 0.051 0.000 1.933 230 A HA -0.094 4.211 4.320 -0.025 0.000 0.218 230 A C 1.954 179.553 177.584 0.026 0.000 1.175 230 A CA 1.697 53.776 52.037 0.071 0.000 0.628 230 A CB -1.004 18.090 19.000 0.157 0.000 0.814 230 A HN 0.748 nan 8.150 nan 0.000 0.444 231 Y N -1.287 118.922 120.300 -0.152 0.000 2.109 231 Y HA -0.222 4.310 4.550 -0.029 0.000 0.285 231 Y C 2.093 177.737 175.900 -0.427 0.000 1.131 231 Y CA 1.999 59.900 58.100 -0.333 0.000 1.121 231 Y CB -0.422 37.696 38.460 -0.569 0.000 0.987 231 Y HN 0.426 nan 8.280 nan 0.000 0.495 232 W N -0.184 121.003 121.300 -0.189 0.000 2.595 232 W HA 0.010 4.659 4.660 -0.018 0.000 0.257 232 W C 2.463 178.870 176.519 -0.186 0.000 1.267 232 W CA 0.782 57.965 57.345 -0.271 0.000 1.300 232 W CB -0.336 28.854 29.460 -0.450 0.000 1.120 232 W HN 0.153 nan 8.180 nan 0.000 0.618 233 A N -0.209 122.630 122.820 0.032 0.000 2.070 233 A HA -0.198 4.107 4.320 -0.025 0.000 0.220 233 A C 1.841 179.401 177.584 -0.041 0.000 1.159 233 A CA 1.139 53.193 52.037 0.029 0.000 0.656 233 A CB -0.317 18.696 19.000 0.021 0.000 0.800 233 A HN 0.174 nan 8.150 nan 0.000 0.453 234 Q N -0.617 119.086 119.800 -0.162 0.000 2.403 234 Q HA 0.166 4.491 4.340 -0.025 0.000 0.203 234 Q C -0.478 175.417 176.000 -0.175 0.000 0.932 234 Q CA 0.344 56.029 55.803 -0.195 0.000 0.945 234 Q CB 0.215 28.767 28.738 -0.309 0.000 1.045 234 Q HN 0.354 nan 8.270 nan 0.000 0.511 235 V N 1.701 121.558 119.914 -0.094 0.000 2.376 235 V HA 0.099 4.204 4.120 -0.025 0.000 0.287 235 V C 1.148 177.298 176.094 0.093 0.000 1.015 235 V CA -0.065 62.233 62.300 -0.003 0.000 0.834 235 V CB 1.581 33.459 31.823 0.092 0.000 1.001 235 V HN 0.207 nan 8.190 nan 0.000 0.428 236 S N 2.919 118.663 115.700 0.073 0.000 2.423 236 S HA -0.022 4.433 4.470 -0.025 0.000 0.231 236 S C 1.219 175.884 174.600 0.108 0.000 1.014 236 S CA 0.704 58.951 58.200 0.079 0.000 0.965 236 S CB -0.022 63.211 63.200 0.056 0.000 0.785 236 S HN 0.935 nan 8.310 nan 0.000 0.495 237 G N 2.152 111.040 108.800 0.147 0.000 2.857 237 G HA2 0.565 4.510 3.960 -0.025 0.000 0.326 237 G HA3 0.565 4.510 3.960 -0.025 0.000 0.326 237 G C -0.590 174.416 174.900 0.177 0.000 0.950 237 G CA -0.815 44.374 45.100 0.148 0.000 1.400 237 G HN 0.700 nan 8.290 nan 0.000 0.473 238 K N -0.976 119.479 120.400 0.092 0.000 3.245 238 K HA 0.196 4.501 4.320 -0.025 0.000 0.350 238 K C -1.340 175.182 176.600 -0.130 0.000 1.129 238 K CA -0.917 55.398 56.287 0.046 0.000 0.883 238 K CB -0.023 32.483 32.500 0.010 0.000 1.411 238 K HN 0.155 nan 8.250 nan 0.000 0.412 239 S N 0.635 116.151 115.700 -0.306 0.000 2.499 239 S HA 0.339 4.794 4.470 -0.025 0.000 0.275 239 S C -0.701 173.733 174.600 -0.275 0.000 1.257 239 S CA -0.212 57.625 58.200 -0.605 0.000 1.050 239 S CB 0.630 63.451 63.200 -0.631 0.000 0.937 239 S HN 0.549 nan 8.310 nan 0.000 0.490 240 S N 3.689 119.264 115.700 -0.209 0.000 2.530 240 S HA 0.374 4.829 4.470 -0.025 0.000 0.322 240 S C 0.975 175.536 174.600 -0.064 0.000 1.085 240 S CA -0.786 57.359 58.200 -0.092 0.000 1.096 240 S CB 1.049 64.227 63.200 -0.036 0.000 0.988 240 S HN 0.734 nan 8.310 nan 0.000 0.466 241 S N 3.503 119.167 115.700 -0.060 0.000 2.383 241 S HA -0.121 4.334 4.470 -0.025 0.000 0.227 241 S C 2.225 176.811 174.600 -0.023 0.000 1.026 241 S CA 1.526 59.702 58.200 -0.041 0.000 0.981 241 S CB -0.401 62.776 63.200 -0.038 0.000 0.818 241 S HN 0.970 nan 8.310 nan 0.000 0.472 242 S N 1.219 116.906 115.700 -0.021 0.000 2.402 242 S HA -0.020 4.435 4.470 -0.025 0.000 0.229 242 S C 1.641 176.231 174.600 -0.016 0.000 1.021 242 S CA 1.059 59.248 58.200 -0.018 0.000 0.974 242 S CB -0.416 62.773 63.200 -0.018 0.000 0.800 242 S HN 0.331 nan 8.310 nan 0.000 0.484 243 V N 0.437 120.350 119.914 -0.001 0.000 3.565 243 V HA 0.478 4.583 4.120 -0.025 0.000 0.260 243 V C 1.563 177.659 176.094 0.003 0.000 1.231 243 V CA 0.358 62.653 62.300 -0.009 0.000 1.100 243 V CB -0.438 31.408 31.823 0.039 0.000 0.807 243 V HN 0.762 nan 8.190 nan 0.000 0.454 244 G N -0.240 108.596 108.800 0.060 0.000 2.226 244 G HA2 0.274 4.219 3.960 -0.025 0.000 0.176 244 G HA3 0.274 4.219 3.960 -0.025 0.000 0.176 244 G C 0.236 175.252 174.900 0.193 0.000 1.042 244 G CA -0.136 45.014 45.100 0.083 0.000 0.732 244 G HN 1.338 nan 8.290 nan 0.000 0.494 245 G N -1.774 107.123 108.800 0.161 0.000 2.315 245 G HA2 0.528 4.473 3.960 -0.025 0.000 0.294 245 G HA3 0.528 4.473 3.960 -0.025 0.000 0.294 245 G C -0.887 173.901 174.900 -0.186 0.000 1.300 245 G CA -0.659 44.469 45.100 0.047 0.000 0.843 245 G HN 0.690 nan 8.290 nan 0.000 0.527 246 Y N 0.168 120.230 120.300 -0.397 0.000 2.442 246 Y HA 0.418 4.955 4.550 -0.022 0.000 0.330 246 Y C 1.221 176.751 175.900 -0.616 0.000 1.129 246 Y CA 0.358 58.083 58.100 -0.625 0.000 1.365 246 Y CB 1.300 38.984 38.460 -1.293 0.000 1.233 246 Y HN 0.560 nan 8.280 nan 0.000 0.529 247 V N 2.280 122.065 119.914 -0.214 0.000 2.960 247 V HA 0.875 4.980 4.120 -0.025 0.000 0.315 247 V C -0.960 175.142 176.094 0.014 0.000 1.087 247 V CA -1.291 60.951 62.300 -0.098 0.000 0.982 247 V CB 2.045 33.855 31.823 -0.021 0.000 1.039 247 V HN 0.634 nan 8.190 nan 0.000 0.437 248 F N -0.165 119.741 119.950 -0.072 0.000 2.693 248 F HA 0.941 5.456 4.527 -0.021 0.000 0.309 248 F C -3.243 172.599 175.800 0.070 0.000 1.129 248 F CA -2.648 55.362 58.000 0.017 0.000 0.948 248 F CB 1.046 40.100 39.000 0.091 0.000 1.315 248 F HN 0.406 nan 8.300 nan 0.000 0.447 249 P HA 0.096 nan 4.420 nan 0.000 0.264 249 P C 0.464 177.809 177.300 0.075 0.000 1.193 249 P CA -0.083 63.044 63.100 0.046 0.000 0.763 249 P CB 0.795 32.567 31.700 0.120 0.000 0.810 250 c N 1.877 120.426 118.600 -0.086 0.000 2.409 250 c HA -0.117 4.438 4.570 -0.025 0.000 0.284 250 c C 2.514 176.705 174.090 0.168 0.000 1.354 250 c CA 1.761 58.090 56.329 0.000 0.000 1.787 250 c CB -1.771 40.717 42.510 -0.037 0.000 1.900 250 c HN 0.665 nan 8.230 nan 0.000 0.520 251 S N 0.790 116.575 115.700 0.141 0.000 2.607 251 S HA 0.286 4.741 4.470 -0.025 0.000 0.224 251 S C 0.750 175.457 174.600 0.178 0.000 0.969 251 S CA 0.489 58.771 58.200 0.137 0.000 0.927 251 S CB -0.294 62.962 63.200 0.093 0.000 0.772 251 S HN 0.568 nan 8.310 nan 0.000 0.533 252 A N 1.878 124.861 122.820 0.273 0.000 2.462 252 A HA 0.490 4.795 4.320 -0.025 0.000 0.243 252 A C 0.407 178.105 177.584 0.189 0.000 1.076 252 A CA -0.228 51.951 52.037 0.236 0.000 0.773 252 A CB -0.053 19.131 19.000 0.308 0.000 1.010 252 A HN 0.336 nan 8.150 nan 0.000 0.493 253 T N 3.892 118.512 114.554 0.110 0.000 2.729 253 T HA 0.415 4.750 4.350 -0.025 0.000 0.296 253 T C 0.135 174.847 174.700 0.021 0.000 0.928 253 T CA 0.079 62.225 62.100 0.077 0.000 1.045 253 T CB -0.113 68.787 68.868 0.054 0.000 0.902 253 T HN 0.418 nan 8.240 nan 0.000 0.500 254 L N 5.870 127.096 121.223 0.004 0.000 2.350 254 L HA 0.386 4.711 4.340 -0.025 0.000 0.275 254 L C -1.700 175.136 176.870 -0.057 0.000 1.099 254 L CA -2.217 52.576 54.840 -0.079 0.000 0.808 254 L CB 0.411 42.422 42.059 -0.080 0.000 1.149 254 L HN 0.362 nan 8.230 nan 0.000 0.442 255 P HA 0.096 nan 4.420 nan 0.000 0.272 255 P C -0.576 176.765 177.300 0.068 0.000 1.240 255 P CA -0.536 62.518 63.100 -0.076 0.000 0.791 255 P CB 0.644 32.228 31.700 -0.193 0.000 0.978 256 S N 0.506 116.239 115.700 0.055 0.000 2.624 256 S HA 0.505 4.960 4.470 -0.025 0.000 0.263 256 S C -0.626 174.106 174.600 0.221 0.000 1.287 256 S CA -0.391 57.860 58.200 0.084 0.000 0.990 256 S CB 0.169 63.365 63.200 -0.006 0.000 0.950 256 S HN 0.403 nan 8.310 nan 0.000 0.561 257 F N 0.308 120.275 119.950 0.028 0.000 2.536 257 F HA 0.509 5.022 4.527 -0.024 0.000 0.322 257 F C -0.536 175.315 175.800 0.085 0.000 1.144 257 F CA -0.223 57.810 58.000 0.055 0.000 0.924 257 F CB 1.926 40.860 39.000 -0.111 0.000 1.181 257 F HN 0.666 nan 8.300 nan 0.000 0.438 258 T N 7.128 121.398 114.554 -0.474 0.000 2.823 258 T HA 0.575 4.910 4.350 -0.025 0.000 0.279 258 T C -1.060 173.518 174.700 -0.204 0.000 0.998 258 T CA -0.249 61.710 62.100 -0.234 0.000 0.994 258 T CB 0.768 69.548 68.868 -0.148 0.000 0.960 258 T HN 0.413 nan 8.240 nan 0.000 0.448 259 F N -0.027 119.932 119.950 0.015 0.000 2.561 259 F HA 0.866 5.381 4.527 -0.021 0.000 0.321 259 F C 0.281 176.198 175.800 0.196 0.000 1.065 259 F CA -1.487 56.613 58.000 0.167 0.000 0.934 259 F CB 0.851 40.072 39.000 0.368 0.000 1.215 259 F HN 0.613 nan 8.300 nan 0.000 0.471 260 G N 1.004 110.093 108.800 0.483 0.000 2.395 260 G HA2 0.529 4.474 3.960 -0.025 0.000 0.283 260 G HA3 0.529 4.474 3.960 -0.025 0.000 0.283 260 G C -1.569 173.476 174.900 0.240 0.000 1.178 260 G CA -0.770 44.503 45.100 0.289 0.000 0.837 260 G HN 0.699 nan 8.290 nan 0.000 0.518 261 V N 2.799 122.732 119.914 0.031 0.000 2.380 261 V HA 0.618 4.723 4.120 -0.025 0.000 0.286 261 V C 1.186 177.296 176.094 0.027 0.000 1.015 261 V CA 0.375 62.700 62.300 0.040 0.000 0.834 261 V CB 0.276 31.975 31.823 -0.206 0.000 1.009 261 V HN 1.508 nan 8.190 nan 0.000 0.428 262 G N 5.200 114.060 108.800 0.100 0.000 2.698 262 G HA2 -0.374 3.571 3.960 -0.025 0.000 0.337 262 G HA3 -0.374 3.571 3.960 -0.025 0.000 0.337 262 G C 1.230 176.127 174.900 -0.006 0.000 1.286 262 G CA 1.094 46.230 45.100 0.060 0.000 1.000 262 G HN 1.447 nan 8.290 nan 0.000 0.547 263 S N 0.587 116.261 115.700 -0.042 0.000 2.603 263 S HA 0.620 5.075 4.470 -0.025 0.000 0.220 263 S C 1.069 175.574 174.600 -0.158 0.000 0.967 263 S CA 1.160 59.297 58.200 -0.104 0.000 0.920 263 S CB 0.013 63.166 63.200 -0.078 0.000 0.773 263 S HN 1.891 nan 8.310 nan 0.000 0.529 264 A N 1.835 124.571 122.820 -0.141 0.000 2.252 264 A HA 0.816 5.120 4.320 -0.025 0.000 0.305 264 A C 0.048 177.492 177.584 -0.234 0.000 1.097 264 A CA -0.882 51.051 52.037 -0.174 0.000 0.849 264 A CB 0.717 19.631 19.000 -0.144 0.000 1.142 264 A HN 0.325 nan 8.150 nan 0.000 0.499 265 R N 0.435 120.781 120.500 -0.257 0.000 2.575 265 R HA 0.463 4.788 4.340 -0.025 0.000 0.293 265 R C -1.494 174.592 176.300 -0.356 0.000 0.983 265 R CA -0.578 55.343 56.100 -0.299 0.000 0.887 265 R CB 1.366 31.504 30.300 -0.270 0.000 1.184 265 R HN 0.568 nan 8.270 nan 0.000 0.445 266 I N 3.311 123.532 120.570 -0.581 0.000 2.339 266 I HA 0.327 4.482 4.170 -0.025 0.000 0.290 266 I C 0.140 175.961 176.117 -0.494 0.000 0.994 266 I CA -0.927 59.973 61.300 -0.666 0.000 1.191 266 I CB 1.656 39.021 38.000 -1.058 0.000 1.343 266 I HN 0.141 nan 8.210 nan 0.000 0.458 267 V N 7.410 127.165 119.914 -0.264 0.000 2.370 267 V HA 0.416 4.521 4.120 -0.025 0.000 0.283 267 V C 0.352 176.376 176.094 -0.117 0.000 1.023 267 V CA -0.574 61.631 62.300 -0.159 0.000 0.857 267 V CB 2.028 33.766 31.823 -0.141 0.000 0.985 267 V HN 0.435 nan 8.190 nan 0.000 0.443 268 I N 8.007 128.570 120.570 -0.011 0.000 2.301 268 I HA 0.290 4.445 4.170 -0.025 0.000 0.292 268 I C -2.098 173.902 176.117 -0.195 0.000 1.046 268 I CA -1.854 59.407 61.300 -0.065 0.000 1.282 268 I CB 1.458 39.553 38.000 0.159 0.000 1.409 268 I HN 0.406 nan 8.210 nan 0.000 0.484 269 P HA 0.015 nan 4.420 nan 0.000 0.269 269 P C 1.053 178.246 177.300 -0.178 0.000 1.209 269 P CA 0.011 62.896 63.100 -0.358 0.000 0.776 269 P CB 0.780 32.160 31.700 -0.534 0.000 0.876 270 G N 2.363 111.131 108.800 -0.053 0.000 2.469 270 G HA2 -0.282 3.663 3.960 -0.025 0.000 0.219 270 G HA3 -0.282 3.663 3.960 -0.025 0.000 0.219 270 G C 0.989 175.943 174.900 0.090 0.000 1.150 270 G CA 0.673 45.791 45.100 0.031 0.000 0.763 270 G HN 0.420 nan 8.290 nan 0.000 0.561 271 D N -0.346 120.115 120.400 0.101 0.000 2.218 271 D HA -0.084 4.541 4.640 -0.025 0.000 0.204 271 D C 1.952 178.433 176.300 0.301 0.000 0.976 271 D CA 0.689 54.818 54.000 0.215 0.000 0.853 271 D CB -0.193 40.732 40.800 0.209 0.000 0.939 271 D HN 0.378 nan 8.370 nan 0.000 0.481 272 Y N 0.507 120.739 120.300 -0.114 0.000 2.439 272 Y HA 0.067 4.607 4.550 -0.016 0.000 0.292 272 Y C 2.280 178.275 175.900 0.158 0.000 1.130 272 Y CA -0.158 57.913 58.100 -0.048 0.000 1.254 272 Y CB -0.421 37.965 38.460 -0.123 0.000 1.000 272 Y HN 0.018 nan 8.280 nan 0.000 0.554 273 I N -0.768 119.965 120.570 0.271 0.000 2.876 273 I HA -0.097 4.058 4.170 -0.025 0.000 0.264 273 I C 0.487 176.812 176.117 0.347 0.000 1.204 273 I CA 0.512 61.920 61.300 0.180 0.000 1.485 273 I CB -0.011 37.955 38.000 -0.057 0.000 1.103 273 I HN -0.076 nan 8.210 nan 0.000 0.446 274 D N 0.919 121.566 120.400 0.412 0.000 2.383 274 D HA -0.061 4.564 4.640 -0.025 0.000 0.245 274 D C 0.737 177.367 176.300 0.549 0.000 1.263 274 D CA 0.031 54.398 54.000 0.611 0.000 0.936 274 D CB 0.397 41.524 40.800 0.545 0.000 1.053 274 D HN 0.056 nan 8.370 nan 0.000 0.507 275 F N 3.102 123.309 119.950 0.429 0.000 2.187 275 F HA 0.251 4.762 4.527 -0.027 0.000 0.295 275 F C 1.157 177.133 175.800 0.294 0.000 1.091 275 F CA 1.274 59.476 58.000 0.336 0.000 1.308 275 F CB 0.142 39.347 39.000 0.342 0.000 1.030 275 F HN 0.423 nan 8.300 nan 0.000 0.487 276 G N -0.789 108.135 108.800 0.208 0.000 2.340 276 G HA2 0.303 4.248 3.960 -0.025 0.000 0.300 276 G HA3 0.303 4.248 3.960 -0.025 0.000 0.300 276 G C -3.196 171.748 174.900 0.073 0.000 1.488 276 G CA -1.032 44.084 45.100 0.026 0.000 0.878 276 G HN -0.160 nan 8.290 nan 0.000 0.618 277 P HA 0.247 nan 4.420 nan 0.000 0.272 277 P C 1.433 178.739 177.300 0.010 0.000 1.223 277 P CA -0.431 62.660 63.100 -0.016 0.000 0.784 277 P CB 0.635 32.315 31.700 -0.033 0.000 0.923 278 I N -1.686 118.886 120.570 0.003 0.000 2.676 278 I HA 0.051 4.206 4.170 -0.025 0.000 0.259 278 I C 0.647 176.748 176.117 -0.027 0.000 1.194 278 I CA 0.997 62.298 61.300 0.001 0.000 1.473 278 I CB -0.051 37.952 38.000 0.004 0.000 1.096 278 I HN 0.106 nan 8.210 nan 0.000 0.443 279 S N -0.171 115.513 115.700 -0.027 0.000 2.541 279 S HA 0.415 4.870 4.470 -0.025 0.000 0.271 279 S C -0.212 174.370 174.600 -0.030 0.000 1.133 279 S CA -0.542 57.640 58.200 -0.030 0.000 0.876 279 S CB 1.655 64.838 63.200 -0.028 0.000 1.105 279 S HN 0.257 nan 8.310 nan 0.000 0.470 280 T N 2.415 116.950 114.554 -0.032 0.000 2.928 280 T HA 0.446 4.781 4.350 -0.025 0.000 0.305 280 T C 1.099 175.781 174.700 -0.028 0.000 1.035 280 T CA 1.215 63.295 62.100 -0.034 0.000 1.145 280 T CB 0.355 69.202 68.868 -0.035 0.000 0.963 280 T HN 1.488 nan 8.240 nan 0.000 0.545 281 G N 2.633 111.417 108.800 -0.028 0.000 2.207 281 G HA2 -0.171 3.774 3.960 -0.025 0.000 0.216 281 G HA3 -0.171 3.774 3.960 -0.025 0.000 0.216 281 G C 0.181 175.068 174.900 -0.022 0.000 1.053 281 G CA -0.254 44.832 45.100 -0.022 0.000 0.764 281 G HN 1.086 nan 8.290 nan 0.000 0.495 282 S N -2.103 113.546 115.700 -0.086 0.000 3.740 282 S HA -0.181 4.274 4.470 -0.025 0.000 0.856 282 S C 0.696 175.176 174.600 -0.200 0.000 1.243 282 S CA 0.744 58.856 58.200 -0.146 0.000 0.842 282 S CB -0.406 62.743 63.200 -0.085 0.000 1.015 282 S HN 1.484 nan 8.310 nan 0.000 0.290 283 c N 3.848 122.185 118.600 -0.440 0.000 2.614 283 c HA 0.760 5.315 4.570 -0.025 0.000 0.320 283 c C 0.008 173.909 174.090 -0.314 0.000 1.200 283 c CA -0.713 55.358 56.329 -0.430 0.000 1.700 283 c CB 1.105 43.170 42.510 -0.741 0.000 2.275 283 c HN 0.783 nan 8.230 nan 0.000 0.492 284 F N 1.652 121.560 119.950 -0.070 0.000 2.394 284 F HA 0.588 5.101 4.527 -0.023 0.000 0.340 284 F C 0.679 176.709 175.800 0.383 0.000 1.105 284 F CA -0.105 57.965 58.000 0.115 0.000 1.124 284 F CB 0.765 39.874 39.000 0.183 0.000 1.145 284 F HN 0.674 nan 8.300 nan 0.000 0.505 285 G N 2.329 110.905 108.800 -0.373 0.000 2.476 285 G HA2 0.411 4.356 3.960 -0.025 0.000 0.286 285 G HA3 0.411 4.356 3.960 -0.025 0.000 0.286 285 G C 0.660 175.553 174.900 -0.012 0.000 1.177 285 G CA -0.320 44.887 45.100 0.179 0.000 0.870 285 G HN 1.001 nan 8.290 nan 0.000 0.528 286 G N -0.593 108.318 108.800 0.186 0.000 2.939 286 G HA2 0.222 4.167 3.960 -0.025 0.000 0.210 286 G HA3 0.222 4.167 3.960 -0.025 0.000 0.210 286 G C 0.485 175.240 174.900 -0.243 0.000 1.160 286 G CA -0.117 44.960 45.100 -0.038 0.000 0.770 286 G HN 0.484 nan 8.290 nan 0.000 0.543 287 I N 1.232 121.667 120.570 -0.225 0.000 2.362 287 I HA 0.374 4.529 4.170 -0.025 0.000 0.289 287 I C -0.746 175.283 176.117 -0.147 0.000 0.994 287 I CA -0.623 60.435 61.300 -0.404 0.000 1.158 287 I CB 1.754 39.286 38.000 -0.780 0.000 1.315 287 I HN -0.033 nan 8.210 nan 0.000 0.451 288 Q N 3.474 123.111 119.800 -0.272 0.000 2.528 288 Q HA 0.451 4.776 4.340 -0.025 0.000 0.289 288 Q C -0.483 175.554 176.000 0.062 0.000 1.091 288 Q CA -0.680 55.097 55.803 -0.044 0.000 0.797 288 Q CB 2.310 31.012 28.738 -0.060 0.000 1.466 288 Q HN 0.626 nan 8.270 nan 0.000 0.436 295 A N 2.056 124.886 122.820 0.016 0.000 1.908 295 A HA 0.325 4.630 4.320 -0.025 0.000 0.218 295 A C 2.193 179.773 177.584 -0.008 0.000 1.181 295 A CA 1.997 54.037 52.037 0.005 0.000 0.627 295 A CB -1.564 17.447 19.000 0.019 0.000 0.818 295 A HN 1.070 nan 8.150 nan 0.000 0.445 296 G N -0.511 108.284 108.800 -0.009 0.000 2.448 296 G HA2 -0.068 3.877 3.960 -0.025 0.000 0.218 296 G HA3 -0.068 3.877 3.960 -0.025 0.000 0.218 296 G C 1.467 176.337 174.900 -0.049 0.000 1.135 296 G CA 0.992 46.079 45.100 -0.022 0.000 0.784 296 G HN 0.472 nan 8.290 nan 0.000 0.543 297 I N 0.226 120.743 120.570 -0.089 0.000 2.353 297 I HA 0.111 4.266 4.170 -0.025 0.000 0.248 297 I C 2.401 178.476 176.117 -0.070 0.000 1.119 297 I CA 1.203 62.429 61.300 -0.123 0.000 1.417 297 I CB 0.098 37.953 38.000 -0.243 0.000 1.078 297 I HN 0.347 nan 8.210 nan 0.000 0.421 298 G N 1.188 109.959 108.800 -0.048 0.000 2.234 298 G HA2 -0.227 3.718 3.960 -0.025 0.000 0.235 298 G HA3 -0.227 3.718 3.960 -0.025 0.000 0.235 298 G C 0.452 175.339 174.900 -0.022 0.000 0.997 298 G CA 0.269 45.357 45.100 -0.021 0.000 0.623 298 G HN 0.421 nan 8.290 nan 0.000 0.514 299 I N -2.648 117.891 120.570 -0.051 0.000 3.006 299 I HA 0.545 4.700 4.170 -0.025 0.000 0.306 299 I C -0.813 175.254 176.117 -0.083 0.000 1.250 299 I CA -1.395 59.874 61.300 -0.051 0.000 0.996 299 I CB 1.619 39.590 38.000 -0.048 0.000 1.261 299 I HN -0.018 nan 8.210 nan 0.000 0.442 300 N N 3.178 121.826 118.700 -0.087 0.000 2.499 300 N HA 0.638 5.363 4.740 -0.025 0.000 0.281 300 N C -1.125 174.295 175.510 -0.150 0.000 1.098 300 N CA -0.365 52.595 53.050 -0.151 0.000 0.979 300 N CB 1.804 40.166 38.487 -0.208 0.000 1.121 300 N HN 0.437 nan 8.380 nan 0.000 0.466 301 I N 2.515 122.983 120.570 -0.170 0.000 2.468 301 I HA 0.219 4.374 4.170 -0.025 0.000 0.285 301 I C -0.987 175.046 176.117 -0.141 0.000 1.039 301 I CA -0.548 60.731 61.300 -0.036 0.000 1.074 301 I CB 1.201 39.246 38.000 0.076 0.000 1.228 301 I HN 0.420 nan 8.210 nan 0.000 0.436 302 F N 5.111 125.112 119.950 0.086 0.000 2.515 302 F HA 0.368 4.879 4.527 -0.027 0.000 0.353 302 F C 1.248 177.128 175.800 0.133 0.000 1.213 302 F CA -0.153 57.889 58.000 0.069 0.000 1.194 302 F CB 0.474 39.592 39.000 0.196 0.000 1.488 302 F HN 0.450 nan 8.300 nan 0.000 0.619 303 G N 1.256 110.166 108.800 0.182 0.000 2.510 303 G HA2 0.033 3.978 3.960 -0.025 0.000 0.280 303 G HA3 0.033 3.978 3.960 -0.025 0.000 0.280 303 G C 0.661 175.668 174.900 0.178 0.000 1.386 303 G CA -0.410 44.800 45.100 0.183 0.000 1.047 303 G HN 0.364 nan 8.290 nan 0.000 0.527 304 D N -1.084 119.424 120.400 0.181 0.000 2.178 304 D HA -0.115 4.510 4.640 -0.025 0.000 0.201 304 D C 2.685 179.108 176.300 0.206 0.000 0.980 304 D CA 0.520 54.645 54.000 0.208 0.000 0.842 304 D CB -0.152 40.844 40.800 0.327 0.000 0.948 304 D HN 0.052 nan 8.370 nan 0.000 0.472 305 V N 1.258 121.272 119.914 0.167 0.000 2.392 305 V HA -0.250 3.855 4.120 -0.025 0.000 0.249 305 V C 2.434 178.672 176.094 0.241 0.000 1.059 305 V CA 1.908 64.322 62.300 0.190 0.000 1.051 305 V CB -0.561 31.303 31.823 0.068 0.000 0.658 305 V HN 0.203 nan 8.190 nan 0.000 0.455 306 A N -0.553 122.390 122.820 0.206 0.000 1.878 306 A HA 0.014 4.319 4.320 -0.025 0.000 0.213 306 A C 2.119 179.922 177.584 0.365 0.000 1.192 306 A CA 1.107 53.333 52.037 0.315 0.000 0.619 306 A CB -0.372 18.777 19.000 0.249 0.000 0.837 306 A HN 0.476 nan 8.150 nan 0.000 0.446 307 L N 0.306 121.699 121.223 0.284 0.000 2.141 307 L HA -0.161 4.164 4.340 -0.025 0.000 0.209 307 L C 2.447 179.414 176.870 0.162 0.000 1.094 307 L CA 1.660 56.636 54.840 0.227 0.000 0.763 307 L CB -0.487 41.657 42.059 0.142 0.000 0.908 307 L HN 0.566 nan 8.230 nan 0.000 0.437 308 K N 0.810 121.311 120.400 0.168 0.000 2.504 308 K HA -0.007 4.298 4.320 -0.025 0.000 0.195 308 K C 1.654 178.440 176.600 0.309 0.000 1.036 308 K CA 1.021 57.394 56.287 0.143 0.000 0.984 308 K CB -0.067 32.499 32.500 0.110 0.000 0.788 308 K HN 0.187 nan 8.250 nan 0.000 0.488 309 A N 0.918 123.963 122.820 0.375 0.000 2.238 309 A HA 0.388 4.693 4.320 -0.025 0.000 0.208 309 A C 0.830 178.528 177.584 0.189 0.000 1.177 309 A CA 0.387 52.606 52.037 0.303 0.000 0.804 309 A CB -0.070 19.037 19.000 0.178 0.000 0.823 309 A HN 0.494 nan 8.150 nan 0.000 0.482 310 A N -1.465 121.470 122.820 0.192 0.000 2.532 310 A HA 0.673 4.978 4.320 -0.025 0.000 0.290 310 A C -1.184 176.460 177.584 0.099 0.000 1.143 310 A CA -0.573 51.556 52.037 0.152 0.000 0.728 310 A CB 0.627 19.777 19.000 0.250 0.000 1.317 310 A HN 0.467 nan 8.150 nan 0.000 0.414 311 F N 1.415 121.303 119.950 -0.103 0.000 2.410 311 F HA 0.607 5.118 4.527 -0.026 0.000 0.349 311 F C -0.593 174.966 175.800 -0.402 0.000 1.117 311 F CA -0.377 57.499 58.000 -0.206 0.000 1.104 311 F CB 1.316 40.208 39.000 -0.180 0.000 1.122 311 F HN 0.296 nan 8.300 nan 0.000 0.483 312 V N 6.704 126.044 119.914 -0.958 0.000 2.540 312 V HA 0.475 4.580 4.120 -0.025 0.000 0.302 312 V C -0.817 174.554 176.094 -1.205 0.000 1.035 312 V CA -0.929 60.694 62.300 -1.129 0.000 0.873 312 V CB 1.708 32.909 31.823 -1.037 0.000 0.992 312 V HN 0.528 nan 8.190 nan 0.000 0.428 313 V N 4.887 124.096 119.914 -1.174 0.000 2.384 313 V HA 0.461 4.566 4.120 -0.025 0.000 0.287 313 V C -0.711 174.768 176.094 -1.026 0.000 1.020 313 V CA -0.391 61.382 62.300 -0.879 0.000 0.850 313 V CB 1.315 32.833 31.823 -0.508 0.000 0.987 313 V HN 0.691 nan 8.190 nan 0.000 0.436 314 F N 3.791 123.063 119.950 -1.129 0.000 2.377 314 F HA 0.352 4.865 4.527 -0.024 0.000 0.360 314 F C 0.720 176.115 175.800 -0.676 0.000 1.147 314 F CA -0.468 56.695 58.000 -1.395 0.000 1.170 314 F CB 0.481 37.898 39.000 -2.639 0.000 1.339 314 F HN 0.492 nan 8.300 nan 0.000 0.552 315 N N 2.313 120.988 118.700 -0.041 0.000 2.415 315 N HA 0.227 4.952 4.740 -0.025 0.000 0.246 315 N C 0.559 176.374 175.510 0.508 0.000 1.078 315 N CA -0.189 52.988 53.050 0.211 0.000 0.942 315 N CB 1.178 39.742 38.487 0.127 0.000 1.140 315 N HN 0.647 nan 8.380 nan 0.000 0.501 316 G N 2.110 111.297 108.800 0.645 0.000 3.820 316 G HA2 0.430 4.375 3.960 -0.025 0.000 0.293 316 G HA3 0.430 4.375 3.960 -0.025 0.000 0.293 316 G C 0.513 175.610 174.900 0.328 0.000 1.152 316 G CA -0.010 45.512 45.100 0.702 0.000 0.921 316 G HN 0.807 nan 8.290 nan 0.000 0.544 317 A N -0.168 122.799 122.820 0.245 0.000 2.482 317 A HA 0.335 4.640 4.320 -0.025 0.000 0.249 317 A C 1.491 179.145 177.584 0.117 0.000 1.114 317 A CA 0.505 52.622 52.037 0.133 0.000 0.797 317 A CB -0.007 19.046 19.000 0.090 0.000 1.067 317 A HN 0.184 nan 8.150 nan 0.000 0.514 318 T N 2.251 116.843 114.554 0.064 0.000 3.920 318 T HA 0.280 4.615 4.350 -0.025 0.000 0.254 318 T C -2.090 172.631 174.700 0.035 0.000 1.059 318 T CA 0.518 62.643 62.100 0.041 0.000 0.960 318 T CB -1.322 67.557 68.868 0.019 0.000 1.120 318 T HN 0.597 nan 8.240 nan 0.000 0.629 319 P HA 0.579 nan 4.420 nan 0.000 0.350 319 P C -1.255 176.198 177.300 0.254 0.000 1.336 319 P CA -0.596 62.659 63.100 0.259 0.000 1.382 319 P CB 2.281 34.171 31.700 0.318 0.000 2.471 320 T N -1.743 113.010 114.554 0.331 0.000 2.843 320 T HA 0.705 5.040 4.350 -0.025 0.000 0.302 320 T C -1.576 173.289 174.700 0.274 0.000 1.232 320 T CA -0.748 61.519 62.100 0.278 0.000 1.009 320 T CB 1.228 70.201 68.868 0.175 0.000 1.254 320 T HN 0.281 nan 8.240 nan 0.000 0.504 321 L N 1.409 122.713 121.223 0.135 0.000 2.349 321 L HA 0.798 5.123 4.340 -0.025 0.000 0.278 321 L C 0.211 176.883 176.870 -0.330 0.000 0.996 321 L CA -0.142 54.541 54.840 -0.262 0.000 0.825 321 L CB 1.202 43.047 42.059 -0.357 0.000 1.243 321 L HN 1.153 nan 8.230 nan 0.000 0.412 322 G N 3.597 112.006 108.800 -0.653 0.000 2.379 322 G HA2 0.603 4.548 3.960 -0.025 0.000 0.327 322 G HA3 0.603 4.548 3.960 -0.025 0.000 0.327 322 G C -1.478 172.833 174.900 -0.982 0.000 1.145 322 G CA -0.230 44.300 45.100 -0.950 0.000 0.905 322 G HN 0.337 nan 8.290 nan 0.000 0.466 323 F N 0.748 120.321 119.950 -0.627 0.000 2.529 323 F HA 0.709 5.221 4.527 -0.025 0.000 0.320 323 F C 0.403 175.980 175.800 -0.372 0.000 1.118 323 F CA -0.637 57.091 58.000 -0.454 0.000 0.915 323 F CB 2.722 41.497 39.000 -0.376 0.000 1.161 323 F HN 0.688 nan 8.300 nan 0.000 0.445 324 A N 1.531 124.282 122.820 -0.115 0.000 2.435 324 A HA 0.755 5.060 4.320 -0.025 0.000 0.304 324 A C -0.598 176.996 177.584 0.016 0.000 1.064 324 A CA -0.760 51.221 52.037 -0.093 0.000 0.727 324 A CB 1.101 19.950 19.000 -0.251 0.000 1.284 324 A HN 0.612 nan 8.150 nan 0.000 0.415 325 S N 0.749 116.452 115.700 0.004 0.000 2.573 325 S HA 0.369 4.824 4.470 -0.025 0.000 0.277 325 S C 0.291 174.932 174.600 0.069 0.000 1.346 325 S CA 0.201 58.410 58.200 0.015 0.000 1.034 325 S CB 0.230 63.416 63.200 -0.024 0.000 0.879 325 S HN 0.753 nan 8.310 nan 0.000 0.528 326 K N 0.000 120.436 120.400 0.060 0.000 2.780 326 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 326 K CA 0.000 56.326 56.287 0.065 0.000 0.838 326 K CB 0.000 32.566 32.500 0.111 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543