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 1fxs_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQRVFIAGHR GMVGSAIRRQ LEQRGDVELV LRTRDELNLL DSRAVHDFFA DATA SEQUENCE SERIDQVYLA AAKVGGIVAN NTYPADFIYQ NMMIESNIIH AAHQNDVNKL DATA SEQUENCE LFLGSSCIYP KLAKQPMAES ELLQGTLEPT NEPYAIAKIA GIKLCESYNR DATA SEQUENCE QYGRDYRSVM PTNLYGPHDN FHPSNSHVIP ALLRRFHEAT AQNAPDVVVW DATA SEQUENCE GSGTPMREFL HVDDMAAASI HVMELAHEVW LENTQPMLSH INVGTGVDCT DATA SEQUENCE IRELAQTIAK VVGYKGRVVF DASKPDGTPR KLLDVTRLHQ LGWYHEISLE DATA SEQUENCE AGLASTYQWF LENQDRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.605 176.600 0.008 0.000 0.988 3 K CA 0.000 56.291 56.287 0.007 0.000 0.838 3 K CB 0.000 32.503 32.500 0.004 0.000 1.064 4 Q N 2.880 122.690 119.800 0.016 0.000 2.263 4 Q HA 0.068 4.409 4.340 0.002 0.000 0.289 4 Q C -0.743 175.274 176.000 0.028 0.000 1.061 4 Q CA 0.954 56.771 55.803 0.023 0.000 0.927 4 Q CB 0.589 29.348 28.738 0.035 0.000 1.154 4 Q HN 0.337 nan 8.270 nan 0.000 0.378 5 R N 2.210 122.725 120.500 0.025 0.000 2.215 5 R HA 0.386 4.727 4.340 0.002 0.000 0.337 5 R C -1.073 175.267 176.300 0.066 0.000 1.010 5 R CA -0.465 55.652 56.100 0.028 0.000 0.871 5 R CB 0.884 31.181 30.300 -0.005 0.000 1.134 5 R HN 0.320 nan 8.270 nan 0.000 0.477 6 V N 4.934 124.906 119.914 0.096 0.000 2.394 6 V HA 0.271 4.392 4.120 0.002 0.000 0.282 6 V C -0.497 175.730 176.094 0.222 0.000 1.031 6 V CA -0.704 61.694 62.300 0.163 0.000 0.881 6 V CB 1.160 33.085 31.823 0.171 0.000 0.982 6 V HN 0.485 nan 8.190 nan 0.000 0.451 7 F N 6.794 126.799 119.950 0.091 0.000 2.385 7 F HA 0.613 5.142 4.527 0.003 0.000 0.360 7 F C -0.170 175.700 175.800 0.116 0.000 1.122 7 F CA -1.519 56.529 58.000 0.080 0.000 1.090 7 F CB 0.748 39.801 39.000 0.089 0.000 1.150 7 F HN 0.353 nan 8.300 nan 0.000 0.472 8 I N 7.006 127.401 120.570 -0.292 0.000 2.307 8 I HA 0.374 4.545 4.170 0.002 0.000 0.287 8 I C 0.169 175.866 176.117 -0.700 0.000 1.054 8 I CA -0.730 60.350 61.300 -0.366 0.000 1.218 8 I CB 0.873 38.772 38.000 -0.169 0.000 1.398 8 I HN 0.746 nan 8.210 nan 0.000 0.475 9 A N 4.636 126.902 122.820 -0.923 0.000 2.409 9 A HA 0.553 4.874 4.320 0.002 0.000 0.262 9 A C 1.132 178.568 177.584 -0.246 0.000 1.113 9 A CA 0.373 51.983 52.037 -0.711 0.000 0.790 9 A CB 0.125 18.831 19.000 -0.489 0.000 1.046 9 A HN 1.149 nan 8.150 nan 0.000 0.496 10 G N 2.325 111.062 108.800 -0.104 0.000 2.256 10 G HA2 -0.264 3.697 3.960 0.002 0.000 0.272 10 G HA3 -0.264 3.697 3.960 0.002 0.000 0.272 10 G C 0.280 175.110 174.900 -0.116 0.000 1.076 10 G CA 1.050 46.095 45.100 -0.093 0.000 0.882 10 G HN 1.933 nan 8.290 nan 0.000 0.497 11 H N -1.901 117.084 119.070 -0.141 0.000 2.545 11 H HA 0.203 4.760 4.556 0.001 0.000 0.282 11 H C 2.352 177.608 175.328 -0.121 0.000 1.020 11 H CA 1.091 57.059 56.048 -0.135 0.000 1.243 11 H CB 0.159 29.852 29.762 -0.115 0.000 1.377 11 H HN 0.328 nan 8.280 nan 0.000 0.581 12 R N 1.199 121.343 120.500 -0.593 0.000 2.210 12 R HA 0.180 4.521 4.340 0.002 0.000 0.203 12 R C 1.189 177.353 176.300 -0.227 0.000 1.010 12 R CA 0.634 56.487 56.100 -0.412 0.000 1.008 12 R CB -0.177 29.890 30.300 -0.389 0.000 0.923 12 R HN 0.454 nan 8.270 nan 0.000 0.469 13 G N 0.456 109.150 108.800 -0.177 0.000 2.683 13 G HA2 0.009 3.970 3.960 0.002 0.000 0.260 13 G HA3 0.009 3.970 3.960 0.002 0.000 0.260 13 G C 0.952 175.789 174.900 -0.104 0.000 1.238 13 G CA -0.375 44.665 45.100 -0.101 0.000 0.934 13 G HN 0.106 nan 8.290 nan 0.000 0.534 14 M N -0.327 119.239 119.600 -0.056 0.000 2.065 14 M HA -0.143 4.338 4.480 0.002 0.000 0.259 14 M C 2.372 178.611 176.300 -0.103 0.000 1.071 14 M CA 1.913 57.175 55.300 -0.063 0.000 1.109 14 M CB -0.309 32.254 32.600 -0.062 0.000 1.313 14 M HN 0.250 nan 8.290 nan 0.000 0.408 15 V N 0.245 120.100 119.914 -0.098 0.000 2.379 15 V HA -0.125 3.996 4.120 0.002 0.000 0.245 15 V C 2.638 178.664 176.094 -0.112 0.000 1.044 15 V CA 1.888 64.127 62.300 -0.101 0.000 1.036 15 V CB -1.849 29.919 31.823 -0.091 0.000 0.664 15 V HN 0.746 nan 8.190 nan 0.000 0.453 16 G N 0.697 109.428 108.800 -0.114 0.000 2.446 16 G HA2 -0.315 3.646 3.960 0.002 0.000 0.217 16 G HA3 -0.315 3.646 3.960 0.002 0.000 0.217 16 G C 1.901 176.725 174.900 -0.128 0.000 1.168 16 G CA 1.565 46.593 45.100 -0.120 0.000 0.771 16 G HN 0.643 nan 8.290 nan 0.000 0.551 17 S N 1.071 116.677 115.700 -0.157 0.000 2.402 17 S HA 0.193 4.664 4.470 0.002 0.000 0.229 17 S C 2.561 177.075 174.600 -0.144 0.000 1.021 17 S CA 1.458 59.548 58.200 -0.183 0.000 0.974 17 S CB -0.354 62.635 63.200 -0.351 0.000 0.800 17 S HN 0.611 nan 8.310 nan 0.000 0.484 18 A N 1.879 124.624 122.820 -0.126 0.000 1.898 18 A HA 0.166 4.487 4.320 0.002 0.000 0.216 18 A C 2.209 179.738 177.584 -0.093 0.000 1.181 18 A CA 1.274 53.261 52.037 -0.083 0.000 0.620 18 A CB -0.750 18.209 19.000 -0.069 0.000 0.819 18 A HN 0.579 nan 8.150 nan 0.000 0.442 19 I N -1.024 119.460 120.570 -0.143 0.000 2.252 19 I HA -0.225 3.946 4.170 0.002 0.000 0.245 19 I C 2.749 178.743 176.117 -0.206 0.000 1.102 19 I CA 1.272 62.438 61.300 -0.223 0.000 1.385 19 I CB -0.315 37.467 38.000 -0.364 0.000 1.064 19 I HN 0.320 nan 8.210 nan 0.000 0.414 20 R N 1.497 121.902 120.500 -0.158 0.000 2.083 20 R HA -0.173 4.168 4.340 0.002 0.000 0.237 20 R C 2.352 178.611 176.300 -0.068 0.000 1.137 20 R CA 1.675 57.711 56.100 -0.106 0.000 0.951 20 R CB -0.339 29.928 30.300 -0.056 0.000 0.851 20 R HN 0.298 nan 8.270 nan 0.000 0.434 21 R N 0.110 120.578 120.500 -0.053 0.000 2.117 21 R HA -0.161 4.180 4.340 0.002 0.000 0.243 21 R C 2.481 178.772 176.300 -0.015 0.000 1.143 21 R CA 2.013 58.102 56.100 -0.019 0.000 0.968 21 R CB -0.150 30.150 30.300 -0.001 0.000 0.863 21 R HN 0.433 nan 8.270 nan 0.000 0.444 22 Q N -0.185 119.596 119.800 -0.031 0.000 2.212 22 Q HA 0.015 4.356 4.340 0.002 0.000 0.199 22 Q C 1.975 177.960 176.000 -0.026 0.000 0.950 22 Q CA 0.711 56.504 55.803 -0.017 0.000 0.863 22 Q CB 0.283 29.014 28.738 -0.012 0.000 0.944 22 Q HN 0.348 nan 8.270 nan 0.000 0.465 23 L N -0.026 121.160 121.223 -0.061 0.000 2.341 23 L HA -0.061 4.280 4.340 0.002 0.000 0.214 23 L C 1.984 178.839 176.870 -0.026 0.000 1.115 23 L CA 0.604 55.412 54.840 -0.052 0.000 0.820 23 L CB -0.050 41.948 42.059 -0.101 0.000 0.944 23 L HN 0.243 nan 8.230 nan 0.000 0.452 24 E N 0.412 120.598 120.200 -0.024 0.000 2.204 24 E HA -0.187 4.164 4.350 0.002 0.000 0.194 24 E C 1.130 177.732 176.600 0.002 0.000 0.989 24 E CA 0.613 57.008 56.400 -0.009 0.000 0.824 24 E CB 0.225 29.922 29.700 -0.006 0.000 0.756 24 E HN 0.485 nan 8.360 nan 0.000 0.477 25 Q N 0.908 120.712 119.800 0.005 0.000 2.292 25 Q HA 0.064 4.405 4.340 0.002 0.000 0.247 25 Q C -0.817 175.193 176.000 0.016 0.000 0.911 25 Q CA 0.140 55.951 55.803 0.014 0.000 0.948 25 Q CB -0.209 28.540 28.738 0.019 0.000 1.093 25 Q HN 0.119 nan 8.270 nan 0.000 0.428 26 R N -2.992 117.516 120.500 0.014 0.000 2.808 26 R HA 0.270 4.611 4.340 0.002 0.000 0.254 26 R C 0.001 176.310 176.300 0.015 0.000 1.145 26 R CA -0.677 55.434 56.100 0.017 0.000 1.066 26 R CB -0.050 30.263 30.300 0.023 0.000 1.268 26 R HN 0.095 nan 8.270 nan 0.000 0.447 27 G N 1.244 110.053 108.800 0.015 0.000 2.920 27 G HA2 -0.135 3.826 3.960 0.002 0.000 0.208 27 G HA3 -0.135 3.826 3.960 0.002 0.000 0.208 27 G C 0.544 175.453 174.900 0.014 0.000 1.159 27 G CA 0.452 45.560 45.100 0.013 0.000 0.784 27 G HN 0.817 nan 8.290 nan 0.000 0.535 28 D N 0.169 120.580 120.400 0.018 0.000 2.336 28 D HA 0.030 4.671 4.640 0.002 0.000 0.229 28 D C 0.321 176.634 176.300 0.022 0.000 1.061 28 D CA 0.017 54.029 54.000 0.019 0.000 0.875 28 D CB 0.311 41.124 40.800 0.023 0.000 0.904 28 D HN 0.103 nan 8.370 nan 0.000 0.525 29 V N 0.198 120.125 119.914 0.021 0.000 2.760 29 V HA 0.306 4.427 4.120 0.002 0.000 0.309 29 V C -0.606 175.498 176.094 0.017 0.000 1.077 29 V CA -0.982 61.333 62.300 0.024 0.000 0.910 29 V CB 2.607 34.448 31.823 0.030 0.000 1.008 29 V HN 0.008 nan 8.190 nan 0.000 0.424 30 E N 3.715 123.926 120.200 0.018 0.000 2.165 30 E HA 0.556 4.907 4.350 0.002 0.000 0.266 30 E C -1.446 175.165 176.600 0.019 0.000 0.889 30 E CA -0.607 55.799 56.400 0.011 0.000 0.756 30 E CB 1.555 31.258 29.700 0.004 0.000 1.131 30 E HN 0.586 nan 8.360 nan 0.000 0.411 31 L N 3.902 125.131 121.223 0.010 0.000 2.305 31 L HA 0.371 4.712 4.340 0.002 0.000 0.281 31 L C -0.466 176.416 176.870 0.020 0.000 1.085 31 L CA -0.846 54.003 54.840 0.015 0.000 0.813 31 L CB 1.381 43.431 42.059 -0.016 0.000 1.157 31 L HN 0.303 nan 8.230 nan 0.000 0.436 32 V N 5.554 125.512 119.914 0.074 0.000 2.334 32 V HA 0.456 4.577 4.120 0.002 0.000 0.281 32 V C -0.004 176.184 176.094 0.158 0.000 1.016 32 V CA -0.340 62.020 62.300 0.101 0.000 0.832 32 V CB 1.422 33.318 31.823 0.122 0.000 0.999 32 V HN 0.516 nan 8.190 nan 0.000 0.439 33 L N 5.034 126.249 121.223 -0.012 0.000 2.370 33 L HA 0.817 5.158 4.340 0.002 0.000 0.266 33 L C -0.425 176.349 176.870 -0.161 0.000 1.002 33 L CA -0.903 53.809 54.840 -0.212 0.000 0.818 33 L CB 2.453 44.100 42.059 -0.686 0.000 1.325 33 L HN 0.414 nan 8.230 nan 0.000 0.418 34 R N 0.438 120.889 120.500 -0.082 0.000 2.574 34 R HA 0.486 4.827 4.340 0.002 0.000 0.288 34 R C -0.529 175.878 176.300 0.178 0.000 1.004 34 R CA -0.600 55.494 56.100 -0.009 0.000 0.895 34 R CB 2.062 32.248 30.300 -0.189 0.000 1.191 34 R HN 0.789 nan 8.270 nan 0.000 0.444 35 T N -1.159 113.496 114.554 0.169 0.000 2.816 35 T HA 0.211 4.562 4.350 0.002 0.000 0.282 35 T C 1.176 175.905 174.700 0.048 0.000 0.993 35 T CA -0.616 61.571 62.100 0.145 0.000 0.994 35 T CB 1.055 69.976 68.868 0.088 0.000 1.025 35 T HN 0.625 nan 8.240 nan 0.000 0.529 36 R N 0.131 120.639 120.500 0.014 0.000 2.120 36 R HA -0.132 4.209 4.340 0.002 0.000 0.234 36 R C 1.106 177.406 176.300 -0.001 0.000 1.123 36 R CA 1.756 57.856 56.100 -0.001 0.000 0.975 36 R CB -0.460 29.832 30.300 -0.014 0.000 0.866 36 R HN 0.691 nan 8.270 nan 0.000 0.446 37 D N 0.295 120.696 120.400 0.003 0.000 2.234 37 D HA -0.099 4.542 4.640 0.002 0.000 0.205 37 D C 1.415 177.716 176.300 0.001 0.000 0.962 37 D CA 0.995 54.996 54.000 0.002 0.000 0.855 37 D CB 0.076 40.879 40.800 0.004 0.000 0.951 37 D HN 0.472 nan 8.370 nan 0.000 0.500 38 E N -0.396 119.803 120.200 -0.000 0.000 2.170 38 E HA 0.023 4.374 4.350 0.002 0.000 0.191 38 E C 0.342 176.921 176.600 -0.036 0.000 0.981 38 E CA 0.246 56.639 56.400 -0.012 0.000 0.830 38 E CB 0.632 30.325 29.700 -0.011 0.000 0.775 38 E HN 0.001 nan 8.360 nan 0.000 0.470 39 L N 1.356 122.549 121.223 -0.050 0.000 2.555 39 L HA 0.303 4.644 4.340 0.002 0.000 0.264 39 L C -1.516 175.331 176.870 -0.037 0.000 0.972 39 L CA -0.671 54.121 54.840 -0.079 0.000 0.876 39 L CB 1.599 43.520 42.059 -0.230 0.000 1.216 39 L HN -0.218 nan 8.230 nan 0.000 0.415 40 N N 4.626 123.320 118.700 -0.009 0.000 2.401 40 N HA 0.227 4.967 4.740 0.002 0.000 0.255 40 N C 0.769 176.294 175.510 0.024 0.000 1.110 40 N CA -0.064 52.992 53.050 0.010 0.000 0.949 40 N CB 0.679 39.178 38.487 0.020 0.000 1.110 40 N HN 0.792 nan 8.380 nan 0.000 0.490 41 L N 3.124 124.363 121.223 0.028 0.000 2.450 41 L HA -0.085 4.256 4.340 0.002 0.000 0.224 41 L C 1.574 178.474 176.870 0.049 0.000 1.149 41 L CA 0.638 55.509 54.840 0.051 0.000 0.816 41 L CB -0.163 41.931 42.059 0.059 0.000 0.932 41 L HN 0.591 nan 8.230 nan 0.000 0.449 42 L N -1.012 120.235 121.223 0.040 0.000 2.418 42 L HA 0.004 4.345 4.340 0.002 0.000 0.218 42 L C 0.620 177.528 176.870 0.064 0.000 1.125 42 L CA 0.176 55.039 54.840 0.038 0.000 0.835 42 L CB -0.178 41.917 42.059 0.061 0.000 0.953 42 L HN 0.132 nan 8.230 nan 0.000 0.454 43 D N -0.455 119.989 120.400 0.072 0.000 2.365 43 D HA 0.090 4.731 4.640 0.002 0.000 0.237 43 D C 1.043 177.414 176.300 0.119 0.000 1.190 43 D CA 0.104 54.155 54.000 0.085 0.000 0.867 43 D CB 1.433 42.276 40.800 0.071 0.000 1.050 43 D HN -0.111 nan 8.370 nan 0.000 0.491 44 S N 3.298 119.076 115.700 0.129 0.000 2.359 44 S HA -0.268 4.203 4.470 0.002 0.000 0.223 44 S C 2.371 177.134 174.600 0.272 0.000 1.039 44 S CA 1.948 60.273 58.200 0.209 0.000 1.042 44 S CB -0.291 62.982 63.200 0.122 0.000 0.915 44 S HN 0.717 nan 8.310 nan 0.000 0.439 45 R N 1.220 121.805 120.500 0.141 0.000 2.083 45 R HA 0.098 4.439 4.340 0.002 0.000 0.237 45 R C 2.519 178.918 176.300 0.164 0.000 1.137 45 R CA 2.029 58.202 56.100 0.121 0.000 0.951 45 R CB -1.709 28.630 30.300 0.064 0.000 0.851 45 R HN 0.525 nan 8.270 nan 0.000 0.434 46 A N 0.338 123.241 122.820 0.137 0.000 1.883 46 A HA -0.018 4.303 4.320 0.002 0.000 0.217 46 A C 2.616 180.306 177.584 0.176 0.000 1.186 46 A CA 1.853 53.965 52.037 0.124 0.000 0.624 46 A CB -0.560 18.488 19.000 0.081 0.000 0.822 46 A HN 0.384 nan 8.150 nan 0.000 0.444 47 V N -0.586 119.455 119.914 0.211 0.000 2.295 47 V HA -0.271 3.850 4.120 0.002 0.000 0.246 47 V C 2.373 178.679 176.094 0.353 0.000 1.049 47 V CA 2.454 64.917 62.300 0.272 0.000 1.024 47 V CB -1.151 30.812 31.823 0.233 0.000 0.648 47 V HN 0.710 nan 8.190 nan 0.000 0.447 48 H N -0.083 119.122 119.070 0.225 0.000 2.389 48 H HA -0.114 4.443 4.556 0.002 0.000 0.299 48 H C 2.182 177.603 175.328 0.154 0.000 1.081 48 H CA 1.661 57.817 56.048 0.180 0.000 1.345 48 H CB -0.228 29.597 29.762 0.104 0.000 1.393 48 H HN 0.390 nan 8.280 nan 0.000 0.520 49 D N -0.200 120.345 120.400 0.241 0.000 2.117 49 D HA -0.161 4.480 4.640 0.002 0.000 0.197 49 D C 1.964 178.319 176.300 0.092 0.000 0.987 49 D CA 0.784 54.866 54.000 0.137 0.000 0.829 49 D CB -0.514 40.353 40.800 0.112 0.000 0.961 49 D HN 0.305 nan 8.370 nan 0.000 0.460 50 F N 0.362 120.294 119.950 -0.029 0.000 2.102 50 F HA -0.168 4.359 4.527 0.000 0.000 0.298 50 F C 1.955 177.610 175.800 -0.241 0.000 1.105 50 F CA 1.214 59.107 58.000 -0.178 0.000 1.239 50 F CB -0.492 38.335 39.000 -0.288 0.000 0.991 50 F HN -0.155 nan 8.300 nan 0.000 0.474 51 F N 0.425 120.182 119.950 -0.322 0.000 2.293 51 F HA -0.015 4.513 4.527 0.001 0.000 0.300 51 F C 2.466 178.073 175.800 -0.323 0.000 1.086 51 F CA 1.074 58.822 58.000 -0.420 0.000 1.375 51 F CB -0.890 37.975 39.000 -0.224 0.000 1.045 51 F HN 0.117 nan 8.300 nan 0.000 0.516 52 A N -1.196 121.595 122.820 -0.048 0.000 1.930 52 A HA -0.068 4.252 4.320 0.002 0.000 0.215 52 A C 2.301 179.811 177.584 -0.123 0.000 1.176 52 A CA 1.617 53.621 52.037 -0.056 0.000 0.632 52 A CB -0.741 18.259 19.000 -0.000 0.000 0.819 52 A HN 0.255 nan 8.150 nan 0.000 0.445 53 S N -0.060 115.532 115.700 -0.180 0.000 2.395 53 S HA 0.023 4.494 4.470 0.002 0.000 0.225 53 S C 0.738 175.183 174.600 -0.257 0.000 1.027 53 S CA 0.424 58.514 58.200 -0.184 0.000 0.965 53 S CB -0.073 63.037 63.200 -0.150 0.000 0.812 53 S HN 0.558 nan 8.310 nan 0.000 0.482 54 E N 0.967 120.897 120.200 -0.450 0.000 2.280 54 E HA 0.539 4.890 4.350 0.002 0.000 0.264 54 E C 0.217 176.610 176.600 -0.344 0.000 1.064 54 E CA -0.284 55.840 56.400 -0.461 0.000 0.900 54 E CB 0.504 29.729 29.700 -0.793 0.000 1.123 54 E HN 0.172 nan 8.360 nan 0.000 0.418 55 R N 1.949 122.303 120.500 -0.244 0.000 2.423 55 R HA 0.309 4.650 4.340 0.002 0.000 0.293 55 R C -0.035 176.185 176.300 -0.132 0.000 1.196 55 R CA -0.460 55.547 56.100 -0.155 0.000 1.262 55 R CB -0.638 29.600 30.300 -0.102 0.000 1.116 55 R HN 0.288 nan 8.270 nan 0.000 0.566 56 I N 2.018 122.506 120.570 -0.135 0.000 2.395 56 I HA 0.221 4.392 4.170 0.002 0.000 0.289 56 I C -0.091 176.040 176.117 0.023 0.000 1.023 56 I CA -0.513 60.756 61.300 -0.052 0.000 1.350 56 I CB 1.702 39.680 38.000 -0.038 0.000 1.409 56 I HN 0.562 nan 8.210 nan 0.000 0.507 57 D N 3.988 124.410 120.400 0.036 0.000 2.323 57 D HA 0.078 4.718 4.640 0.002 0.000 0.218 57 D C 0.402 176.731 176.300 0.048 0.000 0.973 57 D CA 0.793 54.813 54.000 0.033 0.000 0.890 57 D CB 0.897 41.708 40.800 0.019 0.000 1.011 57 D HN 0.581 nan 8.370 nan 0.000 0.499 58 Q N 0.153 119.998 119.800 0.076 0.000 2.421 58 Q HA 0.592 4.933 4.340 0.002 0.000 0.280 58 Q C -1.327 174.741 176.000 0.114 0.000 1.085 58 Q CA -0.698 55.134 55.803 0.049 0.000 0.807 58 Q CB 3.727 32.478 28.738 0.023 0.000 1.405 58 Q HN -0.206 nan 8.270 nan 0.000 0.419 59 V N 1.670 121.595 119.914 0.018 0.000 2.577 59 V HA 0.368 4.489 4.120 0.002 0.000 0.303 59 V C -1.671 174.349 176.094 -0.123 0.000 1.042 59 V CA -0.728 61.620 62.300 0.079 0.000 0.872 59 V CB 1.358 33.283 31.823 0.170 0.000 0.998 59 V HN 0.661 nan 8.190 nan 0.000 0.423 60 Y N 4.615 124.859 120.300 -0.093 0.000 2.417 60 Y HA 0.472 5.023 4.550 0.001 0.000 0.336 60 Y C 0.028 175.829 175.900 -0.165 0.000 0.961 60 Y CA -0.691 57.339 58.100 -0.116 0.000 1.215 60 Y CB 1.672 40.060 38.460 -0.121 0.000 1.120 60 Y HN 0.488 nan 8.280 nan 0.000 0.499 61 L N 4.404 125.624 121.223 -0.004 0.000 2.395 61 L HA 0.407 4.748 4.340 0.002 0.000 0.268 61 L C 0.690 177.530 176.870 -0.049 0.000 1.223 61 L CA 0.098 54.931 54.840 -0.011 0.000 1.093 61 L CB -0.436 41.685 42.059 0.103 0.000 1.349 61 L HN 0.717 nan 8.230 nan 0.000 0.427 62 A N 3.776 126.551 122.820 -0.075 0.000 2.430 62 A HA 0.689 5.010 4.320 0.002 0.000 0.243 62 A C 0.945 178.483 177.584 -0.076 0.000 1.254 62 A CA 0.265 52.251 52.037 -0.086 0.000 0.914 62 A CB -0.111 18.839 19.000 -0.083 0.000 0.998 62 A HN 0.663 nan 8.150 nan 0.000 0.515 63 A N 0.219 123.002 122.820 -0.061 0.000 2.331 63 A HA 0.788 5.109 4.320 0.002 0.000 0.283 63 A C 0.221 177.806 177.584 0.001 0.000 1.142 63 A CA 0.386 52.402 52.037 -0.036 0.000 0.812 63 A CB 0.332 19.316 19.000 -0.027 0.000 1.074 63 A HN 1.718 nan 8.150 nan 0.000 0.497 64 A N 1.707 124.533 122.820 0.010 0.000 2.567 64 A HA 0.646 4.967 4.320 0.002 0.000 0.291 64 A C -0.970 176.631 177.584 0.028 0.000 1.048 64 A CA -0.703 51.368 52.037 0.056 0.000 0.661 64 A CB 0.781 19.853 19.000 0.120 0.000 1.288 64 A HN 0.949 nan 8.150 nan 0.000 0.424 65 K N 1.082 121.500 120.400 0.030 0.000 2.299 65 K HA 0.597 4.918 4.320 0.002 0.000 0.268 65 K C -1.268 175.311 176.600 -0.035 0.000 1.075 65 K CA -0.024 56.180 56.287 -0.138 0.000 0.936 65 K CB 0.452 32.759 32.500 -0.322 0.000 1.228 65 K HN 0.578 nan 8.250 nan 0.000 0.454 66 V N 2.690 122.617 119.914 0.022 0.000 2.769 66 V HA 0.913 5.034 4.120 0.002 0.000 0.312 66 V C 0.499 176.741 176.094 0.247 0.000 1.058 66 V CA -0.301 62.069 62.300 0.116 0.000 0.952 66 V CB 1.730 33.587 31.823 0.056 0.000 1.019 66 V HN 0.903 nan 8.190 nan 0.000 0.445 67 G N 1.020 109.957 108.800 0.228 0.000 2.550 67 G HA2 0.635 4.596 3.960 0.002 0.000 0.293 67 G HA3 0.635 4.596 3.960 0.002 0.000 0.293 67 G C -0.493 174.385 174.900 -0.036 0.000 1.402 67 G CA -0.004 45.208 45.100 0.186 0.000 0.784 67 G HN 1.014 nan 8.290 nan 0.000 0.482 68 G N -1.315 107.421 108.800 -0.107 0.000 2.532 68 G HA2 0.488 4.449 3.960 0.002 0.000 0.291 68 G HA3 0.488 4.449 3.960 0.002 0.000 0.291 68 G C 1.201 175.977 174.900 -0.206 0.000 1.349 68 G CA -0.556 44.383 45.100 -0.269 0.000 1.038 68 G HN 0.597 nan 8.290 nan 0.000 0.518 69 I N -0.615 119.843 120.570 -0.186 0.000 2.151 69 I HA -0.227 3.944 4.170 0.002 0.000 0.243 69 I C 2.794 178.844 176.117 -0.111 0.000 1.080 69 I CA 0.970 62.191 61.300 -0.131 0.000 1.339 69 I CB -0.287 37.660 38.000 -0.088 0.000 1.039 69 I HN 0.163 nan 8.210 nan 0.000 0.409 70 V N 0.837 120.705 119.914 -0.078 0.000 2.295 70 V HA -0.292 3.829 4.120 0.002 0.000 0.246 70 V C 2.690 178.762 176.094 -0.036 0.000 1.049 70 V CA 1.988 64.258 62.300 -0.050 0.000 1.024 70 V CB -1.055 30.760 31.823 -0.014 0.000 0.648 70 V HN 0.511 nan 8.190 nan 0.000 0.447 71 A N 0.515 123.353 122.820 0.030 0.000 1.883 71 A HA -0.292 4.029 4.320 0.002 0.000 0.217 71 A C 2.019 179.596 177.584 -0.011 0.000 1.186 71 A CA 2.501 54.671 52.037 0.221 0.000 0.624 71 A CB -0.923 18.275 19.000 0.331 0.000 0.822 71 A HN 0.635 nan 8.150 nan 0.000 0.444 72 N N 0.206 118.647 118.700 -0.431 0.000 2.223 72 N HA -0.108 4.633 4.740 0.002 0.000 0.185 72 N C 1.440 176.784 175.510 -0.277 0.000 1.016 72 N CA 1.411 54.053 53.050 -0.679 0.000 0.863 72 N CB -0.133 37.998 38.487 -0.592 0.000 0.983 72 N HN 0.489 nan 8.380 nan 0.000 0.429 73 N N -1.014 117.583 118.700 -0.171 0.000 2.415 73 N HA 0.042 4.782 4.740 0.002 0.000 0.176 73 N C 0.928 176.365 175.510 -0.121 0.000 1.042 73 N CA 0.815 53.798 53.050 -0.112 0.000 0.902 73 N CB 0.210 38.642 38.487 -0.092 0.000 0.986 73 N HN 0.231 nan 8.380 nan 0.000 0.447 74 T N -0.603 113.840 114.554 -0.185 0.000 2.976 74 T HA 0.041 4.392 4.350 0.002 0.000 0.257 74 T C 0.291 174.706 174.700 -0.475 0.000 1.051 74 T CA 0.778 62.639 62.100 -0.398 0.000 1.141 74 T CB -0.007 68.479 68.868 -0.638 0.000 0.881 74 T HN 0.201 nan 8.240 nan 0.000 0.461 75 Y N 1.186 121.574 120.300 0.147 0.000 2.557 75 Y HA 0.305 4.856 4.550 0.002 0.000 0.352 75 Y C -1.740 174.360 175.900 0.334 0.000 0.918 75 Y CA -2.890 55.352 58.100 0.238 0.000 1.232 75 Y CB 0.361 39.011 38.460 0.315 0.000 1.235 75 Y HN 0.120 nan 8.280 nan 0.000 0.596 76 P HA -0.280 nan 4.420 nan 0.000 0.216 76 P C 1.543 179.017 177.300 0.289 0.000 1.153 76 P CA 2.122 65.364 63.100 0.236 0.000 0.858 76 P CB 0.374 32.138 31.700 0.107 0.000 0.789 77 A N 0.609 123.566 122.820 0.228 0.000 1.908 77 A HA -0.219 4.102 4.320 0.002 0.000 0.218 77 A C 2.015 179.747 177.584 0.247 0.000 1.181 77 A CA 2.317 54.474 52.037 0.200 0.000 0.627 77 A CB -1.409 17.668 19.000 0.128 0.000 0.818 77 A HN 0.107 nan 8.150 nan 0.000 0.445 78 D N -0.920 119.635 120.400 0.257 0.000 2.144 78 D HA -0.108 4.533 4.640 0.002 0.000 0.199 78 D C 1.561 177.944 176.300 0.138 0.000 0.984 78 D CA 1.071 55.172 54.000 0.170 0.000 0.834 78 D CB -0.450 40.381 40.800 0.052 0.000 0.955 78 D HN 0.510 nan 8.370 nan 0.000 0.465 79 F N 0.551 120.610 119.950 0.181 0.000 2.146 79 F HA 0.006 4.535 4.527 0.003 0.000 0.298 79 F C 2.384 178.308 175.800 0.207 0.000 1.096 79 F CA 0.506 58.621 58.000 0.191 0.000 1.275 79 F CB -0.229 38.882 39.000 0.185 0.000 1.008 79 F HN -0.087 nan 8.300 nan 0.000 0.480 80 I N -1.408 119.380 120.570 0.363 0.000 2.277 80 I HA -0.293 3.877 4.170 0.002 0.000 0.243 80 I C 2.438 178.669 176.117 0.191 0.000 1.094 80 I CA 1.157 62.604 61.300 0.246 0.000 1.393 80 I CB -0.228 37.891 38.000 0.198 0.000 1.078 80 I HN 0.167 nan 8.210 nan 0.000 0.417 81 Y N 1.676 122.039 120.300 0.106 0.000 2.114 81 Y HA -0.320 4.230 4.550 0.001 0.000 0.284 81 Y C 2.590 178.521 175.900 0.052 0.000 1.143 81 Y CA 2.036 60.176 58.100 0.067 0.000 1.135 81 Y CB -0.451 38.042 38.460 0.055 0.000 0.980 81 Y HN 0.225 nan 8.280 nan 0.000 0.499 82 Q N -0.099 119.722 119.800 0.036 0.000 2.124 82 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 82 Q C 1.965 177.911 176.000 -0.090 0.000 0.977 82 Q CA 1.451 57.209 55.803 -0.075 0.000 0.850 82 Q CB -0.194 28.550 28.738 0.009 0.000 0.901 82 Q HN 0.558 nan 8.270 nan 0.000 0.429 83 N N 0.104 118.804 118.700 -0.000 0.000 2.216 83 N HA -0.063 4.678 4.740 0.002 0.000 0.183 83 N C 1.710 177.210 175.510 -0.018 0.000 1.017 83 N CA 0.985 54.059 53.050 0.039 0.000 0.861 83 N CB -0.047 38.521 38.487 0.135 0.000 0.986 83 N HN 0.281 nan 8.380 nan 0.000 0.428 84 M N 0.108 119.667 119.600 -0.068 0.000 2.086 84 M HA -0.083 4.398 4.480 0.002 0.000 0.261 84 M C 2.019 178.228 176.300 -0.152 0.000 1.067 84 M CA 1.288 56.530 55.300 -0.097 0.000 1.116 84 M CB -0.076 32.469 32.600 -0.090 0.000 1.348 84 M HN 0.056 nan 8.290 nan 0.000 0.407 85 M N -0.019 119.410 119.600 -0.287 0.000 2.086 85 M HA -0.145 4.336 4.480 0.002 0.000 0.261 85 M C 2.187 178.419 176.300 -0.114 0.000 1.067 85 M CA 1.799 56.944 55.300 -0.258 0.000 1.116 85 M CB -1.053 31.282 32.600 -0.441 0.000 1.348 85 M HN 0.298 nan 8.290 nan 0.000 0.407 86 I N -0.094 120.426 120.570 -0.083 0.000 2.208 86 I HA -0.316 3.855 4.170 0.002 0.000 0.245 86 I C 2.234 178.356 176.117 0.009 0.000 1.097 86 I CA 1.414 62.709 61.300 -0.010 0.000 1.363 86 I CB -0.415 37.592 38.000 0.012 0.000 1.051 86 I HN 0.378 nan 8.210 nan 0.000 0.413 87 E N 0.451 120.650 120.200 -0.002 0.000 2.031 87 E HA -0.175 4.176 4.350 0.002 0.000 0.193 87 E C 2.348 178.901 176.600 -0.077 0.000 0.994 87 E CA 1.707 58.089 56.400 -0.030 0.000 0.800 87 E CB -0.068 29.590 29.700 -0.070 0.000 0.752 87 E HN 0.331 nan 8.360 nan 0.000 0.447 88 S N 0.797 116.459 115.700 -0.064 0.000 2.353 88 S HA -0.201 4.270 4.470 0.002 0.000 0.222 88 S C 1.697 176.297 174.600 -0.001 0.000 1.035 88 S CA 1.508 59.685 58.200 -0.039 0.000 1.025 88 S CB -0.505 62.671 63.200 -0.039 0.000 0.902 88 S HN 0.291 nan 8.310 nan 0.000 0.440 89 N N 0.894 119.604 118.700 0.015 0.000 2.043 89 N HA -0.060 4.681 4.740 0.002 0.000 0.193 89 N C 1.785 177.273 175.510 -0.037 0.000 1.037 89 N CA 1.491 54.580 53.050 0.065 0.000 0.851 89 N CB -0.300 38.239 38.487 0.087 0.000 1.027 89 N HN 0.293 nan 8.380 nan 0.000 0.422 90 I N 1.122 121.675 120.570 -0.028 0.000 2.142 90 I HA -0.248 3.923 4.170 0.002 0.000 0.240 90 I C 2.130 178.049 176.117 -0.330 0.000 1.078 90 I CA 1.163 62.421 61.300 -0.070 0.000 1.343 90 I CB -0.298 37.762 38.000 0.101 0.000 1.046 90 I HN 0.145 nan 8.210 nan 0.000 0.405 91 I N -0.174 120.219 120.570 -0.294 0.000 2.226 91 I HA -0.354 3.817 4.170 0.002 0.000 0.245 91 I C 2.712 178.536 176.117 -0.487 0.000 1.100 91 I CA 1.439 62.461 61.300 -0.464 0.000 1.374 91 I CB -0.616 37.132 38.000 -0.421 0.000 1.057 91 I HN 0.361 nan 8.210 nan 0.000 0.413 92 H N 1.021 119.858 119.070 -0.389 0.000 2.333 92 H HA -0.108 4.448 4.556 0.001 0.000 0.302 92 H C 2.273 177.431 175.328 -0.282 0.000 1.075 92 H CA 1.539 57.452 56.048 -0.225 0.000 1.348 92 H CB 0.286 30.072 29.762 0.039 0.000 1.393 92 H HN 0.324 nan 8.280 nan 0.000 0.509 93 A N 1.292 123.762 122.820 -0.583 0.000 1.908 93 A HA -0.137 4.184 4.320 0.002 0.000 0.218 93 A C 2.681 179.677 177.584 -0.981 0.000 1.181 93 A CA 1.778 53.218 52.037 -0.994 0.000 0.627 93 A CB -1.060 17.247 19.000 -1.154 0.000 0.818 93 A HN 0.574 nan 8.150 nan 0.000 0.445 94 A N -1.037 121.097 122.820 -1.143 0.000 1.883 94 A HA -0.264 4.057 4.320 0.002 0.000 0.217 94 A C 2.177 179.546 177.584 -0.357 0.000 1.186 94 A CA 1.886 53.414 52.037 -0.848 0.000 0.624 94 A CB -1.064 17.557 19.000 -0.631 0.000 0.822 94 A HN 0.794 nan 8.150 nan 0.000 0.444 95 H N -0.665 118.196 119.070 -0.348 0.000 2.321 95 H HA -0.119 4.438 4.556 0.002 0.000 0.300 95 H C 1.948 177.108 175.328 -0.279 0.000 1.087 95 H CA 1.770 57.688 56.048 -0.218 0.000 1.319 95 H CB -0.091 29.548 29.762 -0.206 0.000 1.379 95 H HN 0.464 nan 8.280 nan 0.000 0.501 96 Q N 0.517 120.017 119.800 -0.500 0.000 2.234 96 Q HA -0.126 4.215 4.340 0.002 0.000 0.206 96 Q C 0.660 176.470 176.000 -0.316 0.000 0.980 96 Q CA 1.238 56.783 55.803 -0.430 0.000 0.869 96 Q CB -0.272 28.309 28.738 -0.263 0.000 0.912 96 Q HN 0.600 nan 8.270 nan 0.000 0.436 97 N N 0.651 119.185 118.700 -0.275 0.000 2.328 97 N HA 0.039 4.780 4.740 0.002 0.000 0.247 97 N C -0.937 174.494 175.510 -0.133 0.000 1.165 97 N CA -0.078 52.877 53.050 -0.157 0.000 0.873 97 N CB 0.758 39.207 38.487 -0.063 0.000 1.125 97 N HN -0.016 nan 8.380 nan 0.000 0.513 98 D N -0.280 120.003 120.400 -0.196 0.000 2.911 98 D HA -0.146 4.495 4.640 0.002 0.000 0.227 98 D C -0.728 175.541 176.300 -0.051 0.000 1.164 98 D CA 0.582 54.501 54.000 -0.134 0.000 0.782 98 D CB -1.013 39.723 40.800 -0.108 0.000 1.094 98 D HN 0.083 nan 8.370 nan 0.000 0.425 99 V N 1.279 121.182 119.914 -0.019 0.000 2.427 99 V HA 0.075 4.196 4.120 0.002 0.000 0.268 99 V C 1.450 177.619 176.094 0.125 0.000 1.046 99 V CA 0.084 62.416 62.300 0.053 0.000 0.970 99 V CB 1.440 33.314 31.823 0.086 0.000 1.001 99 V HN 0.079 nan 8.190 nan 0.000 0.476 100 N N 3.695 122.448 118.700 0.088 0.000 2.405 100 N HA 0.062 4.803 4.740 0.002 0.000 0.175 100 N C 0.504 176.099 175.510 0.140 0.000 1.051 100 N CA 0.654 53.753 53.050 0.081 0.000 0.899 100 N CB 0.360 38.830 38.487 -0.029 0.000 1.000 100 N HN 0.607 nan 8.380 nan 0.000 0.451 101 K N 0.623 121.077 120.400 0.091 0.000 2.235 101 K HA 0.417 4.738 4.320 0.002 0.000 0.266 101 K C -1.430 175.146 176.600 -0.041 0.000 0.980 101 K CA -0.588 55.708 56.287 0.014 0.000 0.849 101 K CB 2.154 34.610 32.500 -0.074 0.000 1.098 101 K HN 0.019 nan 8.250 nan 0.000 0.445 102 L N 3.602 124.766 121.223 -0.098 0.000 2.505 102 L HA 0.476 4.817 4.340 0.002 0.000 0.259 102 L C -2.093 174.629 176.870 -0.246 0.000 0.952 102 L CA -1.029 53.652 54.840 -0.265 0.000 0.840 102 L CB 1.719 43.426 42.059 -0.587 0.000 1.358 102 L HN 0.535 nan 8.230 nan 0.000 0.409 103 L N 4.014 125.056 121.223 -0.302 0.000 2.349 103 L HA 0.552 4.893 4.340 0.002 0.000 0.278 103 L C -1.465 175.379 176.870 -0.042 0.000 0.996 103 L CA -0.085 54.626 54.840 -0.215 0.000 0.825 103 L CB 1.434 43.257 42.059 -0.393 0.000 1.243 103 L HN 0.542 nan 8.230 nan 0.000 0.412 104 F N 5.817 125.703 119.950 -0.108 0.000 2.420 104 F HA 0.582 5.110 4.527 0.001 0.000 0.342 104 F C -1.034 174.746 175.800 -0.033 0.000 1.113 104 F CA -0.726 57.232 58.000 -0.071 0.000 1.059 104 F CB 0.952 39.917 39.000 -0.058 0.000 1.128 104 F HN 0.312 nan 8.300 nan 0.000 0.475 105 L N 7.164 127.963 121.223 -0.706 0.000 2.255 105 L HA 0.473 4.814 4.340 0.002 0.000 0.289 105 L C 0.775 177.130 176.870 -0.858 0.000 1.046 105 L CA -0.412 54.094 54.840 -0.557 0.000 0.816 105 L CB 0.722 42.591 42.059 -0.316 0.000 1.197 105 L HN 0.860 nan 8.230 nan 0.000 0.427 106 G N 1.622 110.096 108.800 -0.544 0.000 2.829 106 G HA2 0.511 4.472 3.960 0.002 0.000 0.173 106 G HA3 0.511 4.472 3.960 0.002 0.000 0.173 106 G C -0.625 174.140 174.900 -0.225 0.000 1.476 106 G CA -0.212 44.643 45.100 -0.409 0.000 1.072 106 G HN 0.485 nan 8.290 nan 0.000 0.577 107 S N -2.767 112.841 115.700 -0.153 0.000 2.567 107 S HA 0.395 4.865 4.470 0.002 0.000 0.270 107 S C 0.934 175.510 174.600 -0.041 0.000 1.152 107 S CA 0.442 58.612 58.200 -0.049 0.000 0.835 107 S CB 1.210 64.442 63.200 0.053 0.000 1.115 107 S HN 1.081 nan 8.310 nan 0.000 0.459 108 S N 0.652 116.377 115.700 0.041 0.000 2.461 108 S HA -0.070 4.401 4.470 0.002 0.000 0.228 108 S C 1.912 176.589 174.600 0.129 0.000 1.005 108 S CA 1.078 59.352 58.200 0.123 0.000 0.942 108 S CB -1.352 61.917 63.200 0.116 0.000 0.776 108 S HN 1.089 nan 8.310 nan 0.000 0.514 109 C N 0.350 119.705 119.300 0.092 0.000 2.525 109 C HA 0.458 4.918 4.460 0.002 0.000 0.279 109 C C 1.912 176.929 174.990 0.045 0.000 1.437 109 C CA -0.699 58.379 59.018 0.101 0.000 1.704 109 C CB -2.113 25.714 27.740 0.145 0.000 1.672 109 C HN 0.559 nan 8.230 nan 0.000 0.582 110 I N -1.220 119.310 120.570 -0.067 0.000 3.030 110 I HA 0.067 4.238 4.170 0.002 0.000 0.270 110 I C 0.789 176.781 176.117 -0.209 0.000 1.211 110 I CA 0.402 61.584 61.300 -0.197 0.000 1.479 110 I CB -0.127 37.647 38.000 -0.376 0.000 1.105 110 I HN 0.273 nan 8.210 nan 0.000 0.447 111 Y N 1.526 121.821 120.300 -0.008 0.000 2.314 111 Y HA 0.208 4.759 4.550 0.002 0.000 0.334 111 Y C -1.898 174.005 175.900 0.004 0.000 1.266 111 Y CA -2.718 55.381 58.100 -0.002 0.000 1.391 111 Y CB -0.579 37.884 38.460 0.006 0.000 1.306 111 Y HN -0.125 nan 8.280 nan 0.000 0.558 112 P HA -0.051 nan 4.420 nan 0.000 0.266 112 P C 0.571 177.924 177.300 0.088 0.000 1.193 112 P CA 0.050 63.215 63.100 0.108 0.000 0.770 112 P CB 0.679 32.433 31.700 0.091 0.000 0.836 113 K N 2.536 122.971 120.400 0.059 0.000 2.063 113 K HA -0.113 4.208 4.320 0.002 0.000 0.208 113 K C 0.778 177.398 176.600 0.032 0.000 1.048 113 K CA 1.443 57.757 56.287 0.044 0.000 0.928 113 K CB -0.252 32.267 32.500 0.032 0.000 0.713 113 K HN 0.419 nan 8.250 nan 0.000 0.442 114 L N 1.437 122.677 121.223 0.027 0.000 2.978 114 L HA 0.270 4.610 4.340 0.002 0.000 0.239 114 L C 0.173 177.049 176.870 0.011 0.000 1.293 114 L CA -0.792 54.057 54.840 0.016 0.000 1.085 114 L CB 0.514 42.580 42.059 0.012 0.000 1.432 114 L HN 0.113 nan 8.230 nan 0.000 0.512 115 A N 0.621 123.449 122.820 0.012 0.000 2.406 115 A HA 0.146 4.467 4.320 0.002 0.000 0.243 115 A C 0.436 178.001 177.584 -0.031 0.000 1.082 115 A CA -0.109 51.924 52.037 -0.007 0.000 0.786 115 A CB 0.347 19.336 19.000 -0.018 0.000 1.029 115 A HN 0.351 nan 8.150 nan 0.000 0.495 116 K N 0.904 121.279 120.400 -0.042 0.000 2.350 116 K HA 0.150 4.471 4.320 0.002 0.000 0.279 116 K C -0.645 175.913 176.600 -0.070 0.000 1.027 116 K CA -0.139 56.120 56.287 -0.046 0.000 0.969 116 K CB 0.309 32.785 32.500 -0.040 0.000 0.954 116 K HN 0.687 nan 8.250 nan 0.000 0.474 117 Q N 4.236 124.001 119.800 -0.058 0.000 2.282 117 Q HA 0.380 4.721 4.340 0.002 0.000 0.260 117 Q C -2.106 173.861 176.000 -0.054 0.000 0.964 117 Q CA -2.042 53.722 55.803 -0.066 0.000 0.880 117 Q CB 1.409 30.116 28.738 -0.052 0.000 1.286 117 Q HN 0.634 nan 8.270 nan 0.000 0.445 118 P HA 0.215 nan 4.420 nan 0.000 0.274 118 P C -0.570 176.652 177.300 -0.129 0.000 1.231 118 P CA -0.231 62.817 63.100 -0.087 0.000 0.790 118 P CB 0.754 32.412 31.700 -0.070 0.000 0.951 119 M N 1.621 121.103 119.600 -0.197 0.000 2.220 119 M HA 0.340 4.821 4.480 0.002 0.000 0.343 119 M C 0.676 176.776 176.300 -0.333 0.000 1.470 119 M CA -0.246 54.858 55.300 -0.327 0.000 1.161 119 M CB 0.561 32.826 32.600 -0.560 0.000 1.737 119 M HN 0.390 nan 8.290 nan 0.000 0.464 120 A N 2.928 125.616 122.820 -0.220 0.000 2.313 120 A HA 0.252 4.573 4.320 0.002 0.000 0.261 120 A C 0.847 178.376 177.584 -0.092 0.000 1.090 120 A CA -0.489 51.466 52.037 -0.136 0.000 0.807 120 A CB 0.456 19.407 19.000 -0.080 0.000 1.055 120 A HN 0.859 nan 8.150 nan 0.000 0.492 121 E N 0.327 120.527 120.200 0.001 0.000 2.160 121 E HA -0.161 4.190 4.350 0.002 0.000 0.195 121 E C 1.996 178.743 176.600 0.244 0.000 0.991 121 E CA 1.904 58.389 56.400 0.142 0.000 0.810 121 E CB -0.175 29.367 29.700 -0.264 0.000 0.742 121 E HN 0.744 nan 8.360 nan 0.000 0.466 122 S N 0.077 115.832 115.700 0.093 0.000 2.603 122 S HA -0.044 4.427 4.470 0.002 0.000 0.229 122 S C 1.590 176.269 174.600 0.132 0.000 0.972 122 S CA 0.471 58.731 58.200 0.100 0.000 0.935 122 S CB 0.102 63.319 63.200 0.028 0.000 0.769 122 S HN 0.043 nan 8.310 nan 0.000 0.536 123 E N 0.652 120.948 120.200 0.160 0.000 2.427 123 E HA 0.218 4.569 4.350 0.002 0.000 0.196 123 E C 0.331 177.119 176.600 0.313 0.000 1.028 123 E CA -0.189 56.296 56.400 0.142 0.000 0.864 123 E CB -0.311 29.351 29.700 -0.064 0.000 0.813 123 E HN 0.554 nan 8.360 nan 0.000 0.514 124 L N 0.677 122.152 121.223 0.419 0.000 2.513 124 L HA 0.005 4.346 4.340 0.002 0.000 0.272 124 L C 0.359 177.301 176.870 0.119 0.000 1.187 124 L CA 0.722 55.701 54.840 0.231 0.000 0.895 124 L CB 0.094 42.229 42.059 0.127 0.000 1.147 124 L HN 0.326 nan 8.230 nan 0.000 0.483 125 L N 3.149 124.410 121.223 0.063 0.000 4.696 125 L HA -0.293 4.048 4.340 0.002 0.000 0.425 125 L C 0.935 177.835 176.870 0.049 0.000 1.115 125 L CA 0.377 55.241 54.840 0.039 0.000 0.996 125 L CB -1.085 40.987 42.059 0.023 0.000 2.077 125 L HN 0.749 nan 8.230 nan 0.000 0.792 126 Q N -0.004 119.839 119.800 0.071 0.000 2.444 126 Q HA 0.304 4.645 4.340 0.002 0.000 0.206 126 Q C 1.084 177.110 176.000 0.043 0.000 0.948 126 Q CA 1.098 56.934 55.803 0.056 0.000 0.946 126 Q CB 1.016 29.791 28.738 0.062 0.000 1.027 126 Q HN 0.660 nan 8.270 nan 0.000 0.513 127 G N -0.117 108.709 108.800 0.044 0.000 2.356 127 G HA2 0.164 4.125 3.960 0.002 0.000 0.294 127 G HA3 0.164 4.125 3.960 0.002 0.000 0.294 127 G C -0.858 174.062 174.900 0.033 0.000 1.423 127 G CA -0.422 44.699 45.100 0.034 0.000 0.806 127 G HN 0.016 nan 8.290 nan 0.000 0.527 128 T N -0.723 113.847 114.554 0.027 0.000 2.932 128 T HA 0.475 4.826 4.350 0.002 0.000 0.312 128 T C 0.658 175.376 174.700 0.030 0.000 1.071 128 T CA -0.088 62.026 62.100 0.024 0.000 1.128 128 T CB 0.472 69.352 68.868 0.019 0.000 0.984 128 T HN 0.538 nan 8.240 nan 0.000 0.549 129 L N 1.178 122.418 121.223 0.027 0.000 2.421 129 L HA 0.456 4.797 4.340 0.002 0.000 0.263 129 L C 0.792 177.680 176.870 0.030 0.000 1.122 129 L CA -1.150 53.709 54.840 0.031 0.000 0.804 129 L CB 0.625 42.699 42.059 0.025 0.000 1.150 129 L HN 0.721 nan 8.230 nan 0.000 0.457 130 E N 2.509 122.730 120.200 0.035 0.000 2.417 130 E HA 0.040 4.391 4.350 0.002 0.000 0.261 130 E C -2.024 174.589 176.600 0.022 0.000 1.000 130 E CA -1.279 55.139 56.400 0.029 0.000 0.919 130 E CB 0.984 30.705 29.700 0.035 0.000 0.955 130 E HN 0.198 nan 8.360 nan 0.000 0.455 131 P HA -0.185 nan 4.420 nan 0.000 0.215 131 P C 0.921 178.220 177.300 -0.001 0.000 1.157 131 P CA 1.771 64.876 63.100 0.007 0.000 0.874 131 P CB 0.113 31.814 31.700 0.002 0.000 0.790 132 T N -0.537 114.010 114.554 -0.010 0.000 2.699 132 T HA -0.146 4.205 4.350 0.002 0.000 0.268 132 T C 1.350 176.025 174.700 -0.041 0.000 1.036 132 T CA 1.525 63.604 62.100 -0.035 0.000 1.147 132 T CB -0.750 68.095 68.868 -0.039 0.000 0.862 132 T HN 0.185 nan 8.240 nan 0.000 0.446 133 N N 0.555 119.256 118.700 0.002 0.000 2.280 133 N HA 0.066 4.807 4.740 0.002 0.000 0.192 133 N C 1.591 177.153 175.510 0.086 0.000 1.109 133 N CA 0.057 53.136 53.050 0.049 0.000 0.855 133 N CB 0.141 38.686 38.487 0.097 0.000 0.974 133 N HN 0.586 nan 8.380 nan 0.000 0.482 134 E N 1.796 122.026 120.200 0.050 0.000 2.065 134 E HA -0.175 4.176 4.350 0.002 0.000 0.201 134 E C -0.877 175.767 176.600 0.074 0.000 1.016 134 E CA 1.634 58.065 56.400 0.051 0.000 0.818 134 E CB -0.331 29.390 29.700 0.035 0.000 0.749 134 E HN 0.178 nan 8.360 nan 0.000 0.453 135 P HA -0.166 nan 4.420 nan 0.000 0.215 135 P C 0.958 178.372 177.300 0.191 0.000 1.157 135 P CA 1.285 64.466 63.100 0.135 0.000 0.868 135 P CB -0.245 31.549 31.700 0.157 0.000 0.788 136 Y N 0.792 121.142 120.300 0.082 0.000 2.181 136 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 136 Y C 2.327 178.271 175.900 0.074 0.000 1.146 136 Y CA 1.530 59.701 58.100 0.118 0.000 1.164 136 Y CB -1.120 37.394 38.460 0.090 0.000 0.982 136 Y HN -0.138 nan 8.280 nan 0.000 0.515 137 A N 0.437 123.268 122.820 0.018 0.000 1.902 137 A HA -0.156 4.165 4.320 0.002 0.000 0.217 137 A C 2.178 179.702 177.584 -0.100 0.000 1.181 137 A CA 1.849 53.827 52.037 -0.097 0.000 0.623 137 A CB -0.919 18.075 19.000 -0.010 0.000 0.818 137 A HN 0.483 nan 8.150 nan 0.000 0.443 138 I N -0.059 120.492 120.570 -0.032 0.000 2.252 138 I HA -0.222 3.949 4.170 0.002 0.000 0.245 138 I C 2.932 179.028 176.117 -0.035 0.000 1.102 138 I CA 1.390 62.676 61.300 -0.024 0.000 1.385 138 I CB -1.594 36.414 38.000 0.012 0.000 1.064 138 I HN 0.370 nan 8.210 nan 0.000 0.414 139 A N 0.715 123.519 122.820 -0.027 0.000 1.902 139 A HA -0.194 4.127 4.320 0.002 0.000 0.217 139 A C 2.311 179.867 177.584 -0.047 0.000 1.181 139 A CA 1.421 53.444 52.037 -0.023 0.000 0.623 139 A CB -0.362 18.651 19.000 0.021 0.000 0.818 139 A HN 0.206 nan 8.150 nan 0.000 0.443 140 K N -0.166 120.160 120.400 -0.124 0.000 2.026 140 K HA -0.035 4.286 4.320 0.002 0.000 0.208 140 K C 1.845 178.456 176.600 0.019 0.000 1.048 140 K CA 1.357 57.621 56.287 -0.038 0.000 0.929 140 K CB -0.655 31.672 32.500 -0.288 0.000 0.713 140 K HN 0.614 nan 8.250 nan 0.000 0.439 141 I N 1.013 121.536 120.570 -0.079 0.000 2.226 141 I HA -0.266 3.905 4.170 0.002 0.000 0.245 141 I C 2.372 178.439 176.117 -0.083 0.000 1.100 141 I CA 1.172 62.417 61.300 -0.092 0.000 1.374 141 I CB -0.355 37.583 38.000 -0.103 0.000 1.057 141 I HN 0.047 nan 8.210 nan 0.000 0.413 142 A N 0.820 123.594 122.820 -0.077 0.000 1.972 142 A HA -0.137 4.184 4.320 0.002 0.000 0.219 142 A C 2.422 179.910 177.584 -0.160 0.000 1.169 142 A CA 1.874 53.860 52.037 -0.084 0.000 0.635 142 A CB -1.359 17.606 19.000 -0.058 0.000 0.810 142 A HN 0.476 nan 8.150 nan 0.000 0.446 143 G N -0.099 108.547 108.800 -0.256 0.000 2.408 143 G HA2 -0.149 3.812 3.960 0.002 0.000 0.217 143 G HA3 -0.149 3.812 3.960 0.002 0.000 0.217 143 G C 1.507 175.925 174.900 -0.803 0.000 1.150 143 G CA 1.062 45.743 45.100 -0.697 0.000 0.776 143 G HN 0.485 nan 8.290 nan 0.000 0.542 144 I N 0.285 120.622 120.570 -0.389 0.000 2.252 144 I HA -0.098 4.073 4.170 0.002 0.000 0.245 144 I C 2.543 178.622 176.117 -0.064 0.000 1.102 144 I CA 0.867 62.087 61.300 -0.133 0.000 1.385 144 I CB -0.013 37.993 38.000 0.010 0.000 1.064 144 I HN -0.016 nan 8.210 nan 0.000 0.414 145 K N 0.684 121.046 120.400 -0.065 0.000 2.211 145 K HA -0.038 4.283 4.320 0.002 0.000 0.203 145 K C 2.071 178.681 176.600 0.017 0.000 1.050 145 K CA 1.047 57.328 56.287 -0.011 0.000 0.945 145 K CB -0.439 32.050 32.500 -0.019 0.000 0.732 145 K HN 0.344 nan 8.250 nan 0.000 0.451 146 L N 0.286 121.500 121.223 -0.015 0.000 2.017 146 L HA -0.245 4.096 4.340 0.002 0.000 0.208 146 L C 2.580 179.593 176.870 0.238 0.000 1.073 146 L CA 1.147 56.050 54.840 0.105 0.000 0.745 146 L CB -0.459 41.597 42.059 -0.004 0.000 0.894 146 L HN 0.149 nan 8.230 nan 0.000 0.432 147 C N -0.054 119.308 119.300 0.102 0.000 2.413 147 C HA -0.192 4.269 4.460 0.002 0.000 0.277 147 C C 2.626 177.765 174.990 0.249 0.000 1.228 147 C CA 0.953 60.110 59.018 0.232 0.000 1.731 147 C CB -0.878 26.948 27.740 0.143 0.000 2.042 147 C HN 0.522 nan 8.230 nan 0.000 0.468 148 E N 0.538 120.843 120.200 0.174 0.000 2.118 148 E HA -0.177 4.174 4.350 0.002 0.000 0.195 148 E C 2.270 178.927 176.600 0.094 0.000 0.992 148 E CA 1.568 58.057 56.400 0.149 0.000 0.804 148 E CB -0.218 29.551 29.700 0.115 0.000 0.741 148 E HN 0.569 nan 8.360 nan 0.000 0.458 149 S N 0.009 115.755 115.700 0.077 0.000 2.383 149 S HA -0.119 4.352 4.470 0.002 0.000 0.227 149 S C 1.651 176.189 174.600 -0.103 0.000 1.026 149 S CA 0.875 59.059 58.200 -0.026 0.000 0.981 149 S CB -0.200 62.970 63.200 -0.050 0.000 0.818 149 S HN 0.301 nan 8.310 nan 0.000 0.472 150 Y N 2.236 122.538 120.300 0.004 0.000 2.337 150 Y HA 0.030 4.580 4.550 0.001 0.000 0.293 150 Y C 2.179 178.012 175.900 -0.112 0.000 1.123 150 Y CA 0.633 58.717 58.100 -0.026 0.000 1.201 150 Y CB -0.544 37.897 38.460 -0.032 0.000 1.011 150 Y HN 0.321 nan 8.280 nan 0.000 0.545 151 N N -0.300 118.422 118.700 0.037 0.000 2.084 151 N HA -0.174 4.567 4.740 0.002 0.000 0.190 151 N C 1.852 177.371 175.510 0.015 0.000 1.030 151 N CA 1.074 54.134 53.050 0.017 0.000 0.849 151 N CB -0.141 38.426 38.487 0.134 0.000 1.012 151 N HN 0.293 nan 8.380 nan 0.000 0.423 152 R N 0.938 121.432 120.500 -0.009 0.000 2.070 152 R HA -0.146 4.195 4.340 0.002 0.000 0.232 152 R C 2.410 178.632 176.300 -0.130 0.000 1.138 152 R CA 1.341 57.410 56.100 -0.051 0.000 0.936 152 R CB -0.317 29.948 30.300 -0.058 0.000 0.839 152 R HN 0.332 nan 8.270 nan 0.000 0.429 153 Q N -0.392 119.258 119.800 -0.250 0.000 2.046 153 Q HA -0.151 4.190 4.340 0.002 0.000 0.200 153 Q C 0.842 176.541 176.000 -0.503 0.000 0.975 153 Q CA 1.529 57.052 55.803 -0.467 0.000 0.836 153 Q CB 0.196 28.470 28.738 -0.773 0.000 0.896 153 Q HN 0.399 nan 8.270 nan 0.000 0.428 154 Y N -1.322 118.893 120.300 -0.142 0.000 2.467 154 Y HA 0.344 4.895 4.550 0.002 0.000 0.250 154 Y C 1.061 176.940 175.900 -0.036 0.000 1.155 154 Y CA 0.243 58.302 58.100 -0.068 0.000 1.249 154 Y CB 1.035 39.450 38.460 -0.075 0.000 1.146 154 Y HN 0.268 nan 8.280 nan 0.000 0.524 155 G N 1.082 109.915 108.800 0.056 0.000 2.221 155 G HA2 -0.263 3.698 3.960 0.002 0.000 0.265 155 G HA3 -0.263 3.698 3.960 0.002 0.000 0.265 155 G C 0.373 175.263 174.900 -0.018 0.000 1.041 155 G CA -0.236 44.888 45.100 0.040 0.000 0.807 155 G HN 0.068 nan 8.290 nan 0.000 0.502 156 R N -0.221 120.216 120.500 -0.105 0.000 2.580 156 R HA 0.486 4.827 4.340 0.002 0.000 0.267 156 R C -0.162 175.954 176.300 -0.306 0.000 1.125 156 R CA -0.692 55.202 56.100 -0.343 0.000 1.188 156 R CB 0.340 30.106 30.300 -0.890 0.000 1.155 156 R HN 0.212 nan 8.270 nan 0.000 0.586 157 D N 0.670 120.859 120.400 -0.351 0.000 2.749 157 D HA 0.127 4.768 4.640 0.002 0.000 0.338 157 D C -1.165 175.104 176.300 -0.052 0.000 1.236 157 D CA -0.257 53.592 54.000 -0.252 0.000 0.845 157 D CB -0.193 40.370 40.800 -0.394 0.000 1.080 157 D HN 0.181 nan 8.370 nan 0.000 0.497 158 Y N 1.425 121.633 120.300 -0.153 0.000 2.518 158 Y HA 0.435 4.986 4.550 0.001 0.000 0.344 158 Y C 0.992 176.816 175.900 -0.126 0.000 0.982 158 Y CA -0.829 57.194 58.100 -0.129 0.000 1.234 158 Y CB 0.245 38.675 38.460 -0.050 0.000 1.114 158 Y HN -0.077 nan 8.280 nan 0.000 0.515 159 R N 1.391 121.840 120.500 -0.086 0.000 2.549 159 R HA 0.763 5.104 4.340 0.002 0.000 0.267 159 R C -0.246 176.133 176.300 0.133 0.000 1.045 159 R CA -0.773 55.283 56.100 -0.074 0.000 1.115 159 R CB 1.271 31.320 30.300 -0.419 0.000 1.121 159 R HN 0.607 nan 8.270 nan 0.000 0.543 160 S N -0.722 115.137 115.700 0.265 0.000 2.536 160 S HA 0.549 5.020 4.470 0.002 0.000 0.271 160 S C -0.619 174.120 174.600 0.231 0.000 1.134 160 S CA -0.979 57.386 58.200 0.275 0.000 0.897 160 S CB 1.687 65.132 63.200 0.408 0.000 1.094 160 S HN 0.456 nan 8.310 nan 0.000 0.473 161 V N -0.074 119.910 119.914 0.118 0.000 2.680 161 V HA 0.827 4.948 4.120 0.002 0.000 0.309 161 V C -0.633 175.479 176.094 0.029 0.000 1.052 161 V CA -0.956 61.392 62.300 0.079 0.000 0.908 161 V CB 1.556 33.387 31.823 0.013 0.000 1.001 161 V HN 0.982 nan 8.190 nan 0.000 0.431 162 M N 7.061 126.705 119.600 0.074 0.000 2.103 162 M HA 0.590 5.071 4.480 0.002 0.000 0.350 162 M C -2.650 173.675 176.300 0.042 0.000 1.100 162 M CA -1.917 53.413 55.300 0.050 0.000 1.042 162 M CB 1.439 34.128 32.600 0.148 0.000 1.368 162 M HN 0.597 nan 8.290 nan 0.000 0.404 163 P HA 0.252 nan 4.420 nan 0.000 0.276 163 P C -0.341 176.968 177.300 0.015 0.000 1.244 163 P CA -0.411 62.684 63.100 -0.008 0.000 0.801 163 P CB 0.906 32.583 31.700 -0.039 0.000 1.006 164 T N 0.479 115.038 114.554 0.008 0.000 2.914 164 T HA 0.182 4.533 4.350 0.002 0.000 0.313 164 T C 0.382 175.072 174.700 -0.017 0.000 1.137 164 T CA -0.681 61.415 62.100 -0.007 0.000 0.946 164 T CB -0.345 68.502 68.868 -0.035 0.000 1.558 164 T HN 0.258 nan 8.240 nan 0.000 0.565 165 N N 1.936 120.605 118.700 -0.052 0.000 2.454 165 N HA 0.166 4.906 4.740 0.002 0.000 0.260 165 N C -0.563 175.015 175.510 0.114 0.000 1.218 165 N CA 0.319 53.367 53.050 -0.002 0.000 0.904 165 N CB 0.068 38.532 38.487 -0.039 0.000 1.065 165 N HN 0.414 nan 8.380 nan 0.000 0.462 166 L N 2.315 123.573 121.223 0.059 0.000 2.322 166 L HA 0.589 4.930 4.340 0.002 0.000 0.269 166 L C -0.482 176.447 176.870 0.098 0.000 1.012 166 L CA -1.107 53.763 54.840 0.050 0.000 0.815 166 L CB 1.187 43.202 42.059 -0.074 0.000 1.295 166 L HN 0.569 nan 8.230 nan 0.000 0.438 167 Y N -0.568 119.661 120.300 -0.119 0.000 2.689 167 Y HA 0.894 5.445 4.550 0.002 0.000 0.333 167 Y C -0.346 175.343 175.900 -0.351 0.000 1.208 167 Y CA -0.523 57.462 58.100 -0.191 0.000 1.055 167 Y CB 1.517 39.903 38.460 -0.124 0.000 1.304 167 Y HN 0.803 nan 8.280 nan 0.000 0.455 168 G N 0.144 108.763 108.800 -0.301 0.000 2.340 168 G HA2 0.280 4.241 3.960 0.002 0.000 0.282 168 G HA3 0.280 4.241 3.960 0.002 0.000 0.282 168 G C -3.446 171.301 174.900 -0.255 0.000 1.312 168 G CA -0.776 44.030 45.100 -0.490 0.000 0.942 168 G HN 0.601 nan 8.290 nan 0.000 0.495 169 P HA 0.202 nan 4.420 nan 0.000 0.269 169 P C 0.009 176.798 177.300 -0.851 0.000 1.215 169 P CA 0.874 63.309 63.100 -1.107 0.000 0.780 169 P CB 0.167 31.079 31.700 -1.314 0.000 0.898 170 H N -2.974 115.378 119.070 -1.197 0.000 3.257 170 H HA -0.141 4.416 4.556 0.002 0.000 0.222 170 H C 0.372 175.665 175.328 -0.058 0.000 1.143 170 H CA 0.964 56.825 56.048 -0.311 0.000 1.152 170 H CB -1.588 28.056 29.762 -0.197 0.000 1.188 170 H HN 0.510 nan 8.280 nan 0.000 0.315 171 D N 1.215 121.584 120.400 -0.051 0.000 2.358 171 D HA 0.053 4.693 4.640 0.002 0.000 0.244 171 D C 0.687 176.953 176.300 -0.057 0.000 1.163 171 D CA -0.260 53.652 54.000 -0.147 0.000 0.945 171 D CB 0.538 41.075 40.800 -0.438 0.000 1.152 171 D HN 0.150 nan 8.370 nan 0.000 0.451 172 N N 1.891 120.532 118.700 -0.098 0.000 2.421 172 N HA -0.005 4.736 4.740 0.002 0.000 0.260 172 N C -0.151 175.221 175.510 -0.229 0.000 1.173 172 N CA 0.041 53.103 53.050 0.021 0.000 0.960 172 N CB -0.629 37.896 38.487 0.063 0.000 1.273 172 N HN 0.256 nan 8.380 nan 0.000 0.497 173 F N 0.735 120.485 119.950 -0.333 0.000 2.773 173 F HA 0.127 4.655 4.527 0.001 0.000 0.304 173 F C 1.916 177.554 175.800 -0.270 0.000 1.129 173 F CA 0.326 58.002 58.000 -0.540 0.000 1.378 173 F CB -0.986 37.400 39.000 -1.024 0.000 1.095 173 F HN 0.532 nan 8.300 nan 0.000 0.565 174 H N 1.228 120.372 119.070 0.123 0.000 2.852 174 H HA 0.065 4.622 4.556 0.002 0.000 0.362 174 H C -1.422 173.960 175.328 0.090 0.000 1.122 174 H CA -1.325 54.850 56.048 0.211 0.000 1.419 174 H CB -0.826 29.078 29.762 0.237 0.000 1.401 174 H HN -0.053 nan 8.280 nan 0.000 0.609 175 P HA -0.129 nan 4.420 nan 0.000 0.222 175 P C 1.209 178.516 177.300 0.012 0.000 1.147 175 P CA 1.608 64.729 63.100 0.035 0.000 0.790 175 P CB 0.144 31.872 31.700 0.047 0.000 0.780 176 S N -0.556 115.164 115.700 0.034 0.000 2.428 176 S HA -0.074 4.397 4.470 0.002 0.000 0.230 176 S C 1.163 175.754 174.600 -0.015 0.000 1.014 176 S CA 0.223 58.436 58.200 0.022 0.000 0.957 176 S CB -1.024 62.207 63.200 0.052 0.000 0.784 176 S HN 0.230 nan 8.310 nan 0.000 0.499 177 N N 2.131 120.814 118.700 -0.028 0.000 2.447 177 N HA 0.029 4.770 4.740 0.002 0.000 0.263 177 N C 0.874 176.304 175.510 -0.133 0.000 1.226 177 N CA 0.249 53.246 53.050 -0.088 0.000 0.906 177 N CB 0.791 39.232 38.487 -0.077 0.000 1.060 177 N HN 0.215 nan 8.380 nan 0.000 0.468 178 S N 2.021 117.588 115.700 -0.222 0.000 2.548 178 S HA 0.033 4.504 4.470 0.002 0.000 0.215 178 S C 0.193 174.680 174.600 -0.187 0.000 0.976 178 S CA -0.017 58.065 58.200 -0.197 0.000 0.908 178 S CB -0.526 62.561 63.200 -0.189 0.000 0.781 178 S HN 0.676 nan 8.310 nan 0.000 0.519 179 H N 0.849 119.894 119.070 -0.042 0.000 3.004 179 H HA 0.188 4.745 4.556 0.001 0.000 0.316 179 H C 1.403 176.703 175.328 -0.046 0.000 1.014 179 H CA 0.334 56.365 56.048 -0.027 0.000 1.454 179 H CB 1.036 30.773 29.762 -0.042 0.000 1.472 179 H HN 0.018 nan 8.280 nan 0.000 0.571 180 V N 4.876 124.865 119.914 0.125 0.000 2.250 180 V HA -0.317 3.804 4.120 0.002 0.000 0.250 180 V C 1.911 177.967 176.094 -0.064 0.000 1.060 180 V CA 2.191 64.516 62.300 0.041 0.000 1.030 180 V CB -0.483 31.408 31.823 0.113 0.000 0.643 180 V HN 0.776 nan 8.190 nan 0.000 0.445 181 I N 0.816 121.308 120.570 -0.130 0.000 2.099 181 I HA -0.136 4.035 4.170 0.002 0.000 0.239 181 I C 0.026 176.042 176.117 -0.168 0.000 1.066 181 I CA 2.074 63.229 61.300 -0.241 0.000 1.324 181 I CB -1.688 36.072 38.000 -0.399 0.000 1.037 181 I HN 0.389 nan 8.210 nan 0.000 0.401 182 P HA -0.128 nan 4.420 nan 0.000 0.221 182 P C 1.318 178.498 177.300 -0.200 0.000 1.150 182 P CA 1.772 64.647 63.100 -0.375 0.000 0.800 182 P CB 0.025 31.272 31.700 -0.755 0.000 0.787 183 A N 0.308 123.037 122.820 -0.151 0.000 1.898 183 A HA -0.086 4.235 4.320 0.002 0.000 0.216 183 A C 2.406 179.908 177.584 -0.137 0.000 1.181 183 A CA 1.159 53.119 52.037 -0.129 0.000 0.620 183 A CB -1.480 17.452 19.000 -0.113 0.000 0.819 183 A HN 0.117 nan 8.150 nan 0.000 0.442 184 L N -0.785 120.375 121.223 -0.106 0.000 2.156 184 L HA -0.066 4.275 4.340 0.002 0.000 0.208 184 L C 2.505 179.392 176.870 0.028 0.000 1.095 184 L CA 0.558 55.364 54.840 -0.056 0.000 0.770 184 L CB -0.419 41.677 42.059 0.062 0.000 0.914 184 L HN 0.364 nan 8.230 nan 0.000 0.439 185 L N -0.377 120.833 121.223 -0.023 0.000 2.046 185 L HA -0.235 4.106 4.340 0.002 0.000 0.208 185 L C 2.851 179.651 176.870 -0.117 0.000 1.077 185 L CA 1.074 55.887 54.840 -0.045 0.000 0.747 185 L CB -0.302 41.763 42.059 0.010 0.000 0.896 185 L HN 0.230 nan 8.230 nan 0.000 0.432 186 R N 0.397 120.789 120.500 -0.181 0.000 2.070 186 R HA -0.135 4.206 4.340 0.002 0.000 0.233 186 R C 2.363 178.625 176.300 -0.063 0.000 1.137 186 R CA 1.597 57.594 56.100 -0.172 0.000 0.945 186 R CB -0.251 29.977 30.300 -0.119 0.000 0.845 186 R HN 0.176 nan 8.270 nan 0.000 0.430 187 R N -1.051 119.345 120.500 -0.173 0.000 2.073 187 R HA -0.113 4.228 4.340 0.002 0.000 0.234 187 R C 2.254 178.317 176.300 -0.394 0.000 1.134 187 R CA 1.736 57.648 56.100 -0.313 0.000 0.952 187 R CB -0.493 29.511 30.300 -0.493 0.000 0.850 187 R HN 0.212 nan 8.270 nan 0.000 0.433 188 F N -0.343 119.459 119.950 -0.246 0.000 2.234 188 F HA -0.138 4.390 4.527 0.002 0.000 0.299 188 F C 2.426 178.100 175.800 -0.210 0.000 1.087 188 F CA 1.525 59.316 58.000 -0.349 0.000 1.340 188 F CB -0.564 38.241 39.000 -0.324 0.000 1.031 188 F HN 0.163 nan 8.300 nan 0.000 0.500 189 H N -0.041 119.034 119.070 0.009 0.000 2.321 189 H HA -0.113 4.444 4.556 0.002 0.000 0.300 189 H C 2.069 177.455 175.328 0.097 0.000 1.087 189 H CA 2.281 58.402 56.048 0.123 0.000 1.319 189 H CB -0.102 29.817 29.762 0.262 0.000 1.379 189 H HN 0.253 nan 8.280 nan 0.000 0.501 190 E N -0.295 119.910 120.200 0.008 0.000 2.106 190 E HA -0.064 4.287 4.350 0.002 0.000 0.192 190 E C 2.309 178.851 176.600 -0.096 0.000 0.984 190 E CA 0.808 57.179 56.400 -0.049 0.000 0.806 190 E CB -0.117 29.593 29.700 0.017 0.000 0.750 190 E HN 0.606 nan 8.360 nan 0.000 0.458 191 A N 0.382 123.107 122.820 -0.157 0.000 1.933 191 A HA -0.171 4.150 4.320 0.002 0.000 0.218 191 A C 2.298 179.899 177.584 0.028 0.000 1.175 191 A CA 1.797 53.739 52.037 -0.158 0.000 0.628 191 A CB -0.738 17.986 19.000 -0.460 0.000 0.814 191 A HN 0.188 nan 8.150 nan 0.000 0.444 192 T N 0.120 114.702 114.554 0.046 0.000 2.777 192 T HA 0.048 4.399 4.350 0.002 0.000 0.266 192 T C 2.226 176.960 174.700 0.056 0.000 1.040 192 T CA 1.412 63.628 62.100 0.194 0.000 1.141 192 T CB -0.359 68.606 68.868 0.161 0.000 0.868 192 T HN 0.574 nan 8.240 nan 0.000 0.444 193 A N 1.388 124.173 122.820 -0.059 0.000 1.898 193 A HA -0.090 4.231 4.320 0.002 0.000 0.216 193 A C 2.132 179.705 177.584 -0.018 0.000 1.181 193 A CA 1.201 53.195 52.037 -0.070 0.000 0.620 193 A CB -0.498 18.410 19.000 -0.153 0.000 0.819 193 A HN 0.527 nan 8.150 nan 0.000 0.442 194 Q N -0.994 118.800 119.800 -0.010 0.000 2.403 194 Q HA 0.079 4.420 4.340 0.002 0.000 0.203 194 Q C 0.074 176.090 176.000 0.026 0.000 0.932 194 Q CA 0.164 55.970 55.803 0.004 0.000 0.945 194 Q CB 0.021 28.755 28.738 -0.006 0.000 1.045 194 Q HN 0.724 nan 8.270 nan 0.000 0.511 195 N N 0.061 118.793 118.700 0.054 0.000 2.735 195 N HA -0.185 4.556 4.740 0.002 0.000 0.248 195 N C -0.895 174.669 175.510 0.090 0.000 1.083 195 N CA -0.001 53.095 53.050 0.076 0.000 0.703 195 N CB -0.436 38.072 38.487 0.036 0.000 1.005 195 N HN 0.317 nan 8.380 nan 0.000 0.550 196 A N 0.940 123.834 122.820 0.124 0.000 2.511 196 A HA 0.209 4.530 4.320 0.002 0.000 0.242 196 A C -0.273 177.407 177.584 0.159 0.000 1.069 196 A CA -0.606 51.495 52.037 0.107 0.000 0.763 196 A CB 0.290 19.325 19.000 0.058 0.000 1.001 196 A HN 0.313 nan 8.150 nan 0.000 0.498 197 P HA -0.070 nan 4.420 nan 0.000 0.218 197 P C -0.087 177.282 177.300 0.115 0.000 1.149 197 P CA 1.654 64.793 63.100 0.065 0.000 0.817 197 P CB -0.108 31.612 31.700 0.033 0.000 0.785 198 D N -2.089 118.398 120.400 0.145 0.000 2.596 198 D HA 0.342 4.983 4.640 0.002 0.000 0.262 198 D C -1.359 174.978 176.300 0.061 0.000 1.210 198 D CA -1.161 52.936 54.000 0.163 0.000 0.873 198 D CB 1.550 42.394 40.800 0.074 0.000 1.408 198 D HN -0.245 nan 8.370 nan 0.000 0.441 199 V N 0.512 120.421 119.914 -0.008 0.000 2.482 199 V HA 0.384 4.505 4.120 0.002 0.000 0.295 199 V C -0.376 175.553 176.094 -0.274 0.000 1.026 199 V CA -0.817 61.324 62.300 -0.266 0.000 0.856 199 V CB 1.665 33.151 31.823 -0.562 0.000 1.001 199 V HN 0.565 nan 8.190 nan 0.000 0.424 200 V N 5.990 125.710 119.914 -0.324 0.000 2.432 200 V HA 0.483 4.604 4.120 0.002 0.000 0.275 200 V C -0.019 175.758 176.094 -0.527 0.000 1.043 200 V CA -0.425 61.675 62.300 -0.334 0.000 0.925 200 V CB 1.700 33.387 31.823 -0.227 0.000 0.985 200 V HN 0.590 nan 8.190 nan 0.000 0.466 201 V N 3.933 123.538 119.914 -0.515 0.000 2.495 201 V HA 0.397 4.518 4.120 0.002 0.000 0.298 201 V C -0.366 175.670 176.094 -0.096 0.000 1.031 201 V CA -0.928 61.064 62.300 -0.513 0.000 0.871 201 V CB 1.749 33.124 31.823 -0.745 0.000 0.988 201 V HN 0.894 nan 8.190 nan 0.000 0.432 202 W N 3.191 124.462 121.300 -0.050 0.000 2.181 202 W HA 0.510 5.171 4.660 0.001 0.000 0.335 202 W C 1.002 177.611 176.519 0.150 0.000 1.310 202 W CA 0.715 58.081 57.345 0.036 0.000 1.226 202 W CB 0.771 30.242 29.460 0.018 0.000 1.155 202 W HN 1.067 nan 8.180 nan 0.000 0.565 203 G N 0.451 109.499 108.800 0.414 0.000 2.592 203 G HA2 -0.223 3.738 3.960 0.002 0.000 0.684 203 G HA3 -0.223 3.738 3.960 0.002 0.000 0.684 203 G C 0.423 175.521 174.900 0.330 0.000 1.291 203 G CA -0.244 45.040 45.100 0.308 0.000 0.891 203 G HN 0.858 nan 8.290 nan 0.000 0.544 204 S N -1.116 114.674 115.700 0.150 0.000 2.501 204 S HA 0.410 4.881 4.470 0.002 0.000 0.220 204 S C 2.325 176.754 174.600 -0.284 0.000 0.997 204 S CA 1.471 59.687 58.200 0.028 0.000 0.919 204 S CB 0.373 63.569 63.200 -0.006 0.000 0.778 204 S HN 2.911 nan 8.310 nan 0.000 0.523 205 G N 1.215 109.775 108.800 -0.401 0.000 2.179 205 G HA2 -0.368 3.593 3.960 0.002 0.000 0.260 205 G HA3 -0.368 3.593 3.960 0.002 0.000 0.260 205 G C 1.015 175.677 174.900 -0.398 0.000 0.977 205 G CA 1.105 45.672 45.100 -0.888 0.000 0.641 205 G HN 1.073 nan 8.290 nan 0.000 0.533 206 T N -1.401 113.024 114.554 -0.216 0.000 2.985 206 T HA 0.230 4.581 4.350 0.002 0.000 0.266 206 T C -0.674 173.990 174.700 -0.060 0.000 1.076 206 T CA 0.763 62.792 62.100 -0.118 0.000 1.135 206 T CB -0.486 68.336 68.868 -0.077 0.000 0.890 206 T HN 0.478 nan 8.240 nan 0.000 0.480 207 P HA 0.258 nan 4.420 nan 0.000 0.268 207 P C -0.613 176.691 177.300 0.008 0.000 1.205 207 P CA 0.047 63.145 63.100 -0.003 0.000 0.771 207 P CB 0.489 32.201 31.700 0.020 0.000 0.858 208 M N 3.538 123.139 119.600 0.001 0.000 2.157 208 M HA 0.360 4.841 4.480 0.002 0.000 0.354 208 M C 0.606 176.891 176.300 -0.024 0.000 1.170 208 M CA -0.228 55.073 55.300 0.003 0.000 1.060 208 M CB 1.155 33.751 32.600 -0.007 0.000 1.615 208 M HN 0.138 nan 8.290 nan 0.000 0.460 209 R N 1.486 121.966 120.500 -0.034 0.000 2.888 209 R HA 0.543 4.884 4.340 0.002 0.000 0.266 209 R C -1.039 175.036 176.300 -0.376 0.000 1.020 209 R CA -0.790 55.177 56.100 -0.221 0.000 0.963 209 R CB 1.818 31.962 30.300 -0.260 0.000 1.197 209 R HN 0.676 nan 8.270 nan 0.000 0.481 210 E N 1.342 121.181 120.200 -0.603 0.000 2.212 210 E HA 0.532 4.883 4.350 0.002 0.000 0.268 210 E C -1.294 174.826 176.600 -0.799 0.000 0.902 210 E CA -0.431 55.689 56.400 -0.466 0.000 0.779 210 E CB 1.075 30.639 29.700 -0.226 0.000 1.172 210 E HN 0.265 nan 8.360 nan 0.000 0.409 211 F N 2.963 122.951 119.950 0.062 0.000 2.578 211 F HA 0.474 5.002 4.527 0.001 0.000 0.311 211 F C -0.764 175.169 175.800 0.222 0.000 1.094 211 F CA -0.909 57.176 58.000 0.142 0.000 0.923 211 F CB 1.689 40.744 39.000 0.092 0.000 1.230 211 F HN 0.323 nan 8.300 nan 0.000 0.450 212 L N 3.079 124.547 121.223 0.409 0.000 2.385 212 L HA 0.460 4.801 4.340 0.002 0.000 0.273 212 L C -0.659 176.252 176.870 0.068 0.000 0.990 212 L CA -0.407 54.584 54.840 0.251 0.000 0.821 212 L CB 1.155 43.293 42.059 0.132 0.000 1.279 212 L HN 0.631 nan 8.230 nan 0.000 0.412 213 H N 3.535 122.507 119.070 -0.163 0.000 2.764 213 H HA 0.049 4.606 4.556 0.002 0.000 0.341 213 H C 0.908 176.076 175.328 -0.266 0.000 1.072 213 H CA 0.927 56.617 56.048 -0.596 0.000 1.444 213 H CB 1.835 31.377 29.762 -0.366 0.000 1.458 213 H HN 0.665 nan 8.280 nan 0.000 0.572 214 V N 4.905 124.539 119.914 -0.467 0.000 2.568 214 V HA -0.244 3.877 4.120 0.002 0.000 0.253 214 V C 1.354 177.476 176.094 0.048 0.000 1.072 214 V CA 2.388 64.579 62.300 -0.182 0.000 1.084 214 V CB -0.181 31.482 31.823 -0.267 0.000 0.676 214 V HN 0.728 nan 8.190 nan 0.000 0.469 215 D N -0.446 120.147 120.400 0.322 0.000 2.149 215 D HA -0.116 4.525 4.640 0.002 0.000 0.201 215 D C 1.911 178.324 176.300 0.189 0.000 0.972 215 D CA 1.249 55.374 54.000 0.208 0.000 0.835 215 D CB -0.246 40.645 40.800 0.152 0.000 0.966 215 D HN 0.466 nan 8.370 nan 0.000 0.476 216 D N -0.044 120.508 120.400 0.253 0.000 2.117 216 D HA -0.113 4.528 4.640 0.002 0.000 0.198 216 D C 1.988 178.452 176.300 0.272 0.000 0.982 216 D CA 0.468 54.702 54.000 0.391 0.000 0.828 216 D CB -0.121 40.960 40.800 0.468 0.000 0.967 216 D HN 0.104 nan 8.370 nan 0.000 0.464 217 M N 1.261 120.930 119.600 0.115 0.000 2.065 217 M HA -0.137 4.344 4.480 0.002 0.000 0.259 217 M C 1.945 178.200 176.300 -0.077 0.000 1.069 217 M CA 1.876 57.157 55.300 -0.031 0.000 1.110 217 M CB -0.665 31.913 32.600 -0.038 0.000 1.328 217 M HN -0.044 nan 8.290 nan 0.000 0.405 218 A N -0.143 122.663 122.820 -0.022 0.000 1.908 218 A HA 0.021 4.342 4.320 0.002 0.000 0.218 218 A C 2.428 180.000 177.584 -0.021 0.000 1.181 218 A CA 2.436 54.449 52.037 -0.040 0.000 0.627 218 A CB -1.568 17.412 19.000 -0.034 0.000 0.818 218 A HN 0.725 nan 8.150 nan 0.000 0.445 219 A N -0.160 122.695 122.820 0.059 0.000 1.877 219 A HA 0.129 4.450 4.320 0.002 0.000 0.216 219 A C 2.532 180.087 177.584 -0.047 0.000 1.186 219 A CA 2.277 54.405 52.037 0.151 0.000 0.620 219 A CB -1.102 18.143 19.000 0.409 0.000 0.822 219 A HN 1.129 nan 8.150 nan 0.000 0.443 220 A N -0.690 121.810 122.820 -0.532 0.000 1.933 220 A HA -0.049 4.272 4.320 0.002 0.000 0.218 220 A C 2.434 179.763 177.584 -0.426 0.000 1.175 220 A CA 2.042 53.352 52.037 -1.212 0.000 0.628 220 A CB -0.800 17.124 19.000 -1.793 0.000 0.814 220 A HN 0.457 nan 8.150 nan 0.000 0.444 221 S N -0.082 115.491 115.700 -0.211 0.000 2.356 221 S HA -0.118 4.353 4.470 0.002 0.000 0.223 221 S C 1.795 176.469 174.600 0.123 0.000 1.032 221 S CA 1.549 59.740 58.200 -0.015 0.000 1.005 221 S CB -0.487 62.742 63.200 0.048 0.000 0.867 221 S HN 0.557 nan 8.310 nan 0.000 0.449 222 I N 0.707 121.358 120.570 0.135 0.000 2.286 222 I HA -0.210 3.961 4.170 0.002 0.000 0.248 222 I C 2.420 178.626 176.117 0.148 0.000 1.115 222 I CA 1.490 62.909 61.300 0.199 0.000 1.392 222 I CB -0.400 37.668 38.000 0.112 0.000 1.065 222 I HN 0.353 nan 8.210 nan 0.000 0.418 223 H N 0.667 119.751 119.070 0.022 0.000 2.293 223 H HA -0.138 4.419 4.556 0.002 0.000 0.300 223 H C 2.199 177.552 175.328 0.042 0.000 1.082 223 H CA 2.103 58.182 56.048 0.051 0.000 1.308 223 H CB -0.072 29.710 29.762 0.034 0.000 1.375 223 H HN 0.014 nan 8.280 nan 0.000 0.495 224 V N 0.508 120.479 119.914 0.094 0.000 2.343 224 V HA -0.281 3.840 4.120 0.002 0.000 0.247 224 V C 2.592 178.659 176.094 -0.045 0.000 1.051 224 V CA 1.945 64.282 62.300 0.062 0.000 1.036 224 V CB -0.643 31.232 31.823 0.087 0.000 0.654 224 V HN 0.504 nan 8.190 nan 0.000 0.451 225 M N 0.642 120.210 119.600 -0.053 0.000 2.108 225 M HA -0.185 4.296 4.480 0.002 0.000 0.261 225 M C 1.816 178.052 176.300 -0.107 0.000 1.066 225 M CA 1.879 57.097 55.300 -0.135 0.000 1.107 225 M CB -0.591 31.921 32.600 -0.147 0.000 1.356 225 M HN 0.381 nan 8.290 nan 0.000 0.406 226 E N -0.304 119.865 120.200 -0.052 0.000 2.489 226 E HA 0.061 4.412 4.350 0.002 0.000 0.193 226 E C -0.182 176.377 176.600 -0.067 0.000 1.057 226 E CA -0.410 55.964 56.400 -0.045 0.000 0.866 226 E CB -0.015 29.684 29.700 -0.001 0.000 0.916 226 E HN 0.265 nan 8.360 nan 0.000 0.500 227 L N 1.290 122.455 121.223 -0.098 0.000 2.483 227 L HA 0.033 4.374 4.340 0.002 0.000 0.275 227 L C 0.255 177.139 176.870 0.023 0.000 1.220 227 L CA 0.249 55.054 54.840 -0.058 0.000 0.833 227 L CB 0.403 42.462 42.059 -0.000 0.000 1.102 227 L HN -0.041 nan 8.230 nan 0.000 0.490 228 A N 2.710 125.565 122.820 0.060 0.000 2.477 228 A HA 0.051 4.372 4.320 0.002 0.000 0.246 228 A C 1.389 179.081 177.584 0.180 0.000 1.078 228 A CA 0.189 52.285 52.037 0.098 0.000 0.770 228 A CB -0.370 18.681 19.000 0.085 0.000 1.011 228 A HN 0.960 nan 8.150 nan 0.000 0.494 229 H N 1.236 120.349 119.070 0.071 0.000 2.353 229 H HA -0.195 4.362 4.556 0.002 0.000 0.298 229 H C 1.463 176.908 175.328 0.195 0.000 1.103 229 H CA 2.460 58.585 56.048 0.127 0.000 1.293 229 H CB 0.379 30.185 29.762 0.074 0.000 1.372 229 H HN 0.936 nan 8.280 nan 0.000 0.501 230 E N -0.135 120.123 120.200 0.098 0.000 2.110 230 E HA -0.111 4.240 4.350 0.002 0.000 0.193 230 E C 2.440 179.061 176.600 0.035 0.000 0.988 230 E CA 1.092 57.502 56.400 0.016 0.000 0.804 230 E CB 0.013 29.736 29.700 0.039 0.000 0.745 230 E HN 0.230 nan 8.360 nan 0.000 0.458 231 V N 0.160 120.128 119.914 0.090 0.000 2.427 231 V HA -0.198 3.923 4.120 0.002 0.000 0.248 231 V C 1.871 178.038 176.094 0.121 0.000 1.051 231 V CA 1.639 63.996 62.300 0.094 0.000 1.048 231 V CB -0.475 31.413 31.823 0.108 0.000 0.666 231 V HN 0.445 nan 8.190 nan 0.000 0.456 232 W N 0.526 121.815 121.300 -0.019 0.000 2.379 232 W HA -0.097 4.564 4.660 0.002 0.000 0.307 232 W C 2.106 178.592 176.519 -0.055 0.000 1.200 232 W CA 1.383 58.721 57.345 -0.013 0.000 1.297 232 W CB -0.224 29.253 29.460 0.029 0.000 1.140 232 W HN 0.135 nan 8.180 nan 0.000 0.507 233 L N 0.421 121.615 121.223 -0.048 0.000 2.083 233 L HA -0.213 4.128 4.340 0.002 0.000 0.209 233 L C 2.535 179.257 176.870 -0.246 0.000 1.083 233 L CA 1.914 56.599 54.840 -0.258 0.000 0.752 233 L CB -0.918 41.023 42.059 -0.196 0.000 0.899 233 L HN 0.104 nan 8.230 nan 0.000 0.433 234 E N 0.622 120.735 120.200 -0.145 0.000 2.150 234 E HA -0.194 4.157 4.350 0.002 0.000 0.193 234 E C 1.064 177.585 176.600 -0.132 0.000 0.985 234 E CA 1.173 57.509 56.400 -0.107 0.000 0.814 234 E CB 0.145 29.817 29.700 -0.046 0.000 0.752 234 E HN 0.522 nan 8.360 nan 0.000 0.466 235 N N -0.168 118.427 118.700 -0.175 0.000 2.235 235 N HA 0.029 4.770 4.740 0.002 0.000 0.209 235 N C -0.746 174.595 175.510 -0.283 0.000 1.122 235 N CA 0.371 53.316 53.050 -0.174 0.000 0.845 235 N CB 1.235 39.666 38.487 -0.094 0.000 1.004 235 N HN 0.127 nan 8.380 nan 0.000 0.499 236 T N -3.467 110.835 114.554 -0.420 0.000 2.778 236 T HA 0.530 4.881 4.350 0.002 0.000 0.293 236 T C -1.019 173.456 174.700 -0.376 0.000 1.144 236 T CA -0.889 60.921 62.100 -0.483 0.000 1.010 236 T CB 2.051 70.389 68.868 -0.884 0.000 1.325 236 T HN -0.222 nan 8.240 nan 0.000 0.515 237 Q N 0.167 119.784 119.800 -0.305 0.000 2.394 237 Q HA 0.444 4.785 4.340 0.002 0.000 0.273 237 Q C -2.196 173.708 176.000 -0.159 0.000 1.089 237 Q CA -2.320 53.366 55.803 -0.194 0.000 0.812 237 Q CB 2.552 31.216 28.738 -0.123 0.000 1.353 237 Q HN 0.347 nan 8.270 nan 0.000 0.438 238 P HA -0.167 nan 4.420 nan 0.000 0.216 238 P C 0.324 177.631 177.300 0.012 0.000 1.150 238 P CA 1.662 64.747 63.100 -0.024 0.000 0.843 238 P CB 0.258 31.950 31.700 -0.013 0.000 0.787 239 M N -2.192 117.407 119.600 -0.001 0.000 2.475 239 M HA 0.218 4.699 4.480 0.002 0.000 0.283 239 M C 0.011 176.338 176.300 0.045 0.000 1.165 239 M CA 0.005 55.320 55.300 0.026 0.000 0.976 239 M CB 0.634 33.241 32.600 0.013 0.000 1.428 239 M HN -0.161 nan 8.290 nan 0.000 0.495 240 L N 0.199 121.436 121.223 0.023 0.000 2.439 240 L HA 0.228 4.569 4.340 0.002 0.000 0.264 240 L C 0.853 177.682 176.870 -0.068 0.000 1.531 240 L CA 0.145 55.001 54.840 0.027 0.000 0.727 240 L CB 0.523 42.570 42.059 -0.021 0.000 0.952 240 L HN 0.103 nan 8.230 nan 0.000 0.521 241 S N -1.716 114.007 115.700 0.039 0.000 2.524 241 S HA 0.082 4.553 4.470 0.002 0.000 0.216 241 S C 0.756 175.429 174.600 0.123 0.000 0.987 241 S CA 0.338 58.540 58.200 0.003 0.000 0.909 241 S CB -0.656 62.666 63.200 0.202 0.000 0.781 241 S HN 0.715 nan 8.310 nan 0.000 0.521 242 H N 0.496 119.644 119.070 0.130 0.000 2.771 242 H HA 0.628 5.185 4.556 0.002 0.000 0.364 242 H C -0.492 174.910 175.328 0.123 0.000 1.133 242 H CA -0.684 55.458 56.048 0.157 0.000 1.423 242 H CB 0.269 30.104 29.762 0.121 0.000 1.425 242 H HN 0.194 nan 8.280 nan 0.000 0.606 243 I N 2.452 123.125 120.570 0.172 0.000 2.436 243 I HA 0.144 4.315 4.170 0.002 0.000 0.289 243 I C -0.452 175.733 176.117 0.112 0.000 1.010 243 I CA -1.030 60.321 61.300 0.084 0.000 1.098 243 I CB 1.496 39.563 38.000 0.112 0.000 1.266 243 I HN 0.662 nan 8.210 nan 0.000 0.434 244 N N 4.973 123.727 118.700 0.091 0.000 2.492 244 N HA 0.227 4.968 4.740 0.002 0.000 0.262 244 N C -0.786 174.737 175.510 0.021 0.000 1.202 244 N CA 0.059 53.165 53.050 0.094 0.000 0.926 244 N CB 1.475 39.999 38.487 0.062 0.000 1.078 244 N HN 0.206 nan 8.380 nan 0.000 0.454 245 V N 0.863 120.785 119.914 0.013 0.000 2.443 245 V HA 0.844 4.965 4.120 0.002 0.000 0.293 245 V C 0.642 176.742 176.094 0.010 0.000 1.021 245 V CA -0.520 61.763 62.300 -0.029 0.000 0.848 245 V CB 1.149 32.908 31.823 -0.107 0.000 0.998 245 V HN 0.860 nan 8.190 nan 0.000 0.424 246 G N 2.754 111.586 108.800 0.053 0.000 2.490 246 G HA2 0.457 4.418 3.960 0.002 0.000 0.308 246 G HA3 0.457 4.418 3.960 0.002 0.000 0.308 246 G C 0.410 175.328 174.900 0.030 0.000 1.286 246 G CA 0.432 45.555 45.100 0.039 0.000 0.825 246 G HN 0.623 nan 8.290 nan 0.000 0.479 247 T N -3.446 111.041 114.554 -0.112 0.000 3.040 247 T HA 0.400 4.751 4.350 0.002 0.000 0.252 247 T C 1.995 176.671 174.700 -0.040 0.000 1.064 247 T CA 1.479 63.368 62.100 -0.352 0.000 1.110 247 T CB 0.268 68.803 68.868 -0.554 0.000 0.921 247 T HN 2.579 nan 8.240 nan 0.000 0.480 248 G N 0.794 109.580 108.800 -0.024 0.000 2.184 248 G HA2 -0.214 3.747 3.960 0.002 0.000 0.264 248 G HA3 -0.214 3.747 3.960 0.002 0.000 0.264 248 G C 0.040 174.963 174.900 0.038 0.000 0.975 248 G CA 0.132 45.242 45.100 0.016 0.000 0.642 248 G HN 0.784 nan 8.290 nan 0.000 0.536 249 V N 2.124 122.056 119.914 0.030 0.000 2.459 249 V HA 0.623 4.744 4.120 0.002 0.000 0.295 249 V C -0.200 175.909 176.094 0.025 0.000 1.029 249 V CA -0.288 62.043 62.300 0.051 0.000 0.874 249 V CB 1.859 33.738 31.823 0.093 0.000 0.985 249 V HN 0.477 nan 8.190 nan 0.000 0.438 250 D N 3.088 123.501 120.400 0.023 0.000 2.340 250 D HA 0.722 5.363 4.640 0.002 0.000 0.243 250 D C -0.394 175.935 176.300 0.049 0.000 0.988 250 D CA -0.633 53.374 54.000 0.011 0.000 0.959 250 D CB 1.835 42.624 40.800 -0.019 0.000 1.226 250 D HN 0.783 nan 8.370 nan 0.000 0.509 251 C N -1.014 118.330 119.300 0.074 0.000 3.086 251 C HA 0.850 5.311 4.460 0.002 0.000 0.311 251 C C 0.299 175.345 174.990 0.092 0.000 1.260 251 C CA -0.579 58.491 59.018 0.088 0.000 1.426 251 C CB 0.898 28.709 27.740 0.119 0.000 1.826 251 C HN 0.832 nan 8.230 nan 0.000 0.474 252 T N 0.693 115.278 114.554 0.051 0.000 2.860 252 T HA 0.297 4.648 4.350 0.002 0.000 0.299 252 T C 1.252 175.985 174.700 0.055 0.000 1.045 252 T CA -0.421 61.694 62.100 0.024 0.000 1.071 252 T CB 0.369 69.215 68.868 -0.037 0.000 0.985 252 T HN 0.601 nan 8.240 nan 0.000 0.537 253 I N 0.786 121.382 120.570 0.043 0.000 2.361 253 I HA -0.078 4.093 4.170 0.002 0.000 0.251 253 I C 2.635 178.818 176.117 0.109 0.000 1.133 253 I CA 1.315 62.684 61.300 0.114 0.000 1.413 253 I CB -1.493 36.599 38.000 0.152 0.000 1.073 253 I HN 0.800 nan 8.210 nan 0.000 0.424 254 R N 1.781 122.206 120.500 -0.125 0.000 2.073 254 R HA -0.217 4.124 4.340 0.002 0.000 0.234 254 R C 2.209 178.545 176.300 0.060 0.000 1.134 254 R CA 2.101 58.128 56.100 -0.122 0.000 0.952 254 R CB -0.634 29.467 30.300 -0.331 0.000 0.850 254 R HN 0.437 nan 8.270 nan 0.000 0.433 255 E N -0.271 119.938 120.200 0.015 0.000 2.110 255 E HA -0.204 4.147 4.350 0.002 0.000 0.193 255 E C 1.872 178.478 176.600 0.010 0.000 0.988 255 E CA 1.279 57.690 56.400 0.018 0.000 0.804 255 E CB -0.157 29.554 29.700 0.018 0.000 0.745 255 E HN 0.363 nan 8.360 nan 0.000 0.458 256 L N 0.855 122.090 121.223 0.021 0.000 1.994 256 L HA -0.087 4.254 4.340 0.002 0.000 0.208 256 L C 2.333 179.166 176.870 -0.062 0.000 1.071 256 L CA 2.316 57.124 54.840 -0.053 0.000 0.745 256 L CB -0.815 41.200 42.059 -0.073 0.000 0.892 256 L HN 0.180 nan 8.230 nan 0.000 0.431 257 A N -1.223 121.633 122.820 0.059 0.000 1.908 257 A HA -0.273 4.048 4.320 0.002 0.000 0.218 257 A C 2.262 179.748 177.584 -0.164 0.000 1.181 257 A CA 1.858 53.935 52.037 0.067 0.000 0.627 257 A CB -0.704 18.489 19.000 0.322 0.000 0.818 257 A HN 0.576 nan 8.150 nan 0.000 0.445 258 Q N -0.740 119.032 119.800 -0.047 0.000 2.119 258 Q HA -0.068 4.273 4.340 0.002 0.000 0.201 258 Q C 2.128 178.033 176.000 -0.158 0.000 0.972 258 Q CA 2.122 57.871 55.803 -0.090 0.000 0.847 258 Q CB -0.621 28.118 28.738 0.002 0.000 0.903 258 Q HN 0.646 nan 8.270 nan 0.000 0.433 259 T N 0.148 114.621 114.554 -0.136 0.000 2.812 259 T HA -0.012 4.339 4.350 0.002 0.000 0.264 259 T C 1.709 176.286 174.700 -0.204 0.000 1.042 259 T CA 0.970 62.989 62.100 -0.134 0.000 1.140 259 T CB -0.131 68.679 68.868 -0.096 0.000 0.870 259 T HN 0.214 nan 8.240 nan 0.000 0.445 260 I N 1.391 121.791 120.570 -0.283 0.000 2.226 260 I HA -0.180 3.991 4.170 0.002 0.000 0.245 260 I C 2.932 178.743 176.117 -0.511 0.000 1.100 260 I CA 1.028 62.117 61.300 -0.352 0.000 1.374 260 I CB -0.492 37.325 38.000 -0.305 0.000 1.057 260 I HN 0.191 nan 8.210 nan 0.000 0.413 261 A N 0.887 123.244 122.820 -0.772 0.000 1.892 261 A HA -0.302 4.019 4.320 0.002 0.000 0.218 261 A C 2.412 179.838 177.584 -0.264 0.000 1.188 261 A CA 2.213 53.840 52.037 -0.683 0.000 0.631 261 A CB -0.616 18.050 19.000 -0.557 0.000 0.822 261 A HN 0.391 nan 8.150 nan 0.000 0.447 262 K N -0.353 119.922 120.400 -0.209 0.000 2.026 262 K HA -0.097 4.224 4.320 0.002 0.000 0.208 262 K C 1.847 178.387 176.600 -0.101 0.000 1.048 262 K CA 1.677 57.894 56.287 -0.116 0.000 0.929 262 K CB -0.344 32.103 32.500 -0.088 0.000 0.713 262 K HN 0.213 nan 8.250 nan 0.000 0.439 263 V N 1.072 120.906 119.914 -0.133 0.000 2.332 263 V HA -0.219 3.902 4.120 0.002 0.000 0.248 263 V C 2.264 178.261 176.094 -0.163 0.000 1.055 263 V CA 1.565 63.802 62.300 -0.105 0.000 1.038 263 V CB -0.098 31.658 31.823 -0.112 0.000 0.651 263 V HN 0.201 nan 8.190 nan 0.000 0.450 264 V N -0.121 119.614 119.914 -0.299 0.000 3.129 264 V HA 0.213 4.334 4.120 0.002 0.000 0.259 264 V C 1.753 177.824 176.094 -0.039 0.000 1.116 264 V CA 1.285 63.366 62.300 -0.364 0.000 1.127 264 V CB -0.385 31.196 31.823 -0.404 0.000 0.742 264 V HN 0.786 nan 8.190 nan 0.000 0.474 265 G N -0.625 108.168 108.800 -0.012 0.000 2.137 265 G HA2 -0.320 3.641 3.960 0.002 0.000 0.237 265 G HA3 -0.320 3.641 3.960 0.002 0.000 0.237 265 G C -0.060 174.883 174.900 0.072 0.000 1.002 265 G CA 0.113 45.234 45.100 0.036 0.000 0.702 265 G HN 0.499 nan 8.290 nan 0.000 0.515 266 Y N 1.183 121.445 120.300 -0.063 0.000 2.442 266 Y HA 0.530 5.081 4.550 0.002 0.000 0.330 266 Y C 1.182 177.066 175.900 -0.026 0.000 1.129 266 Y CA -0.531 57.556 58.100 -0.021 0.000 1.365 266 Y CB 0.865 39.334 38.460 0.016 0.000 1.233 266 Y HN -0.005 nan 8.280 nan 0.000 0.529 267 K N 4.208 124.254 120.400 -0.591 0.000 2.355 267 K HA 0.223 4.544 4.320 0.002 0.000 0.198 267 K C 0.884 177.085 176.600 -0.665 0.000 1.039 267 K CA 0.496 56.495 56.287 -0.480 0.000 1.075 267 K CB 0.463 32.815 32.500 -0.247 0.000 0.870 267 K HN 0.884 nan 8.250 nan 0.000 0.540 268 G N 1.019 108.982 108.800 -1.395 0.000 2.486 268 G HA2 0.154 4.115 3.960 0.002 0.000 0.272 268 G HA3 0.154 4.115 3.960 0.002 0.000 0.272 268 G C -0.341 174.355 174.900 -0.339 0.000 1.426 268 G CA -0.434 44.205 45.100 -0.770 0.000 1.058 268 G HN 0.055 nan 8.290 nan 0.000 0.531 269 R N -1.293 119.222 120.500 0.024 0.000 2.460 269 R HA 0.433 4.774 4.340 0.002 0.000 0.303 269 R C -1.018 175.434 176.300 0.253 0.000 0.968 269 R CA -0.576 55.591 56.100 0.113 0.000 0.889 269 R CB 2.010 32.350 30.300 0.066 0.000 1.123 269 R HN 0.205 nan 8.270 nan 0.000 0.455 270 V N 4.323 124.371 119.914 0.224 0.000 2.383 270 V HA 0.251 4.372 4.120 0.002 0.000 0.275 270 V C -0.086 176.061 176.094 0.088 0.000 1.036 270 V CA -0.479 61.940 62.300 0.198 0.000 0.889 270 V CB 1.548 33.506 31.823 0.226 0.000 0.985 270 V HN 0.425 nan 8.190 nan 0.000 0.459 271 V N 5.762 125.653 119.914 -0.038 0.000 2.540 271 V HA 0.503 4.624 4.120 0.002 0.000 0.302 271 V C -0.672 175.323 176.094 -0.165 0.000 1.035 271 V CA -0.613 61.681 62.300 -0.012 0.000 0.873 271 V CB 1.755 33.589 31.823 0.018 0.000 0.992 271 V HN 0.644 nan 8.190 nan 0.000 0.428 272 F N 2.479 122.481 119.950 0.087 0.000 2.404 272 F HA 0.387 4.915 4.527 0.002 0.000 0.354 272 F C 0.510 176.386 175.800 0.127 0.000 1.122 272 F CA -0.416 57.647 58.000 0.105 0.000 1.080 272 F CB 1.265 40.320 39.000 0.091 0.000 1.131 272 F HN 0.448 nan 8.300 nan 0.000 0.471 273 D N 3.547 124.132 120.400 0.309 0.000 2.441 273 D HA 0.246 4.886 4.640 0.002 0.000 0.221 273 D C 0.751 177.192 176.300 0.234 0.000 1.156 273 D CA 0.020 54.187 54.000 0.278 0.000 0.896 273 D CB 1.285 42.328 40.800 0.406 0.000 1.028 273 D HN 0.632 nan 8.370 nan 0.000 0.509 274 A N 2.778 125.702 122.820 0.172 0.000 2.239 274 A HA -0.074 4.247 4.320 0.002 0.000 0.209 274 A C 1.905 179.521 177.584 0.054 0.000 1.171 274 A CA 0.896 53.003 52.037 0.116 0.000 0.768 274 A CB -0.307 18.747 19.000 0.090 0.000 0.790 274 A HN 0.513 nan 8.150 nan 0.000 0.478 275 S N -0.743 114.974 115.700 0.028 0.000 2.562 275 S HA 0.090 4.561 4.470 0.002 0.000 0.221 275 S C 0.646 175.194 174.600 -0.086 0.000 0.975 275 S CA 0.017 58.199 58.200 -0.029 0.000 0.918 275 S CB 0.029 63.202 63.200 -0.044 0.000 0.772 275 S HN 0.301 nan 8.310 nan 0.000 0.531 276 K N 3.031 123.380 120.400 -0.085 0.000 2.138 276 K HA 0.486 4.807 4.320 0.002 0.000 0.263 276 K C -2.764 173.814 176.600 -0.037 0.000 0.965 276 K CA -2.555 53.642 56.287 -0.148 0.000 0.868 276 K CB 0.872 33.223 32.500 -0.248 0.000 1.083 276 K HN 0.172 nan 8.250 nan 0.000 0.443 277 P HA 0.112 nan 4.420 nan 0.000 0.272 277 P C -0.644 176.676 177.300 0.034 0.000 1.223 277 P CA -0.111 62.985 63.100 -0.006 0.000 0.784 277 P CB 0.843 32.530 31.700 -0.021 0.000 0.923 278 D N 0.052 120.475 120.400 0.037 0.000 2.387 278 D HA 0.387 5.028 4.640 0.002 0.000 0.255 278 D C 0.956 177.280 176.300 0.040 0.000 1.081 278 D CA -0.192 53.840 54.000 0.053 0.000 0.994 278 D CB 1.448 42.272 40.800 0.040 0.000 1.127 278 D HN 0.417 nan 8.370 nan 0.000 0.513 279 G N -0.786 108.042 108.800 0.047 0.000 2.582 279 G HA2 0.330 4.291 3.960 0.002 0.000 0.232 279 G HA3 0.330 4.291 3.960 0.002 0.000 0.232 279 G C -0.203 174.711 174.900 0.024 0.000 1.458 279 G CA -0.313 44.809 45.100 0.036 0.000 1.062 279 G HN 0.464 nan 8.290 nan 0.000 0.566 280 T N -0.653 113.913 114.554 0.020 0.000 2.926 280 T HA 0.257 4.608 4.350 0.002 0.000 0.307 280 T C -1.568 173.136 174.700 0.007 0.000 1.059 280 T CA -0.714 61.392 62.100 0.011 0.000 1.122 280 T CB 1.401 70.274 68.868 0.008 0.000 0.972 280 T HN 0.142 nan 8.240 nan 0.000 0.545 281 P HA -0.013 nan 4.420 nan 0.000 0.216 281 P C 0.470 177.765 177.300 -0.008 0.000 1.150 281 P CA 1.042 64.140 63.100 -0.003 0.000 0.837 281 P CB 0.218 31.914 31.700 -0.006 0.000 0.786 282 R N -1.177 119.315 120.500 -0.013 0.000 2.626 282 R HA 0.500 4.841 4.340 0.002 0.000 0.274 282 R C -1.391 174.889 176.300 -0.032 0.000 1.031 282 R CA -0.749 55.337 56.100 -0.023 0.000 0.898 282 R CB 1.495 31.781 30.300 -0.023 0.000 1.222 282 R HN -0.300 nan 8.270 nan 0.000 0.455 283 K N 5.562 125.933 120.400 -0.049 0.000 2.690 283 K HA 0.341 4.662 4.320 0.002 0.000 0.264 283 K C -1.923 174.622 176.600 -0.091 0.000 1.040 283 K CA -0.573 55.677 56.287 -0.060 0.000 0.946 283 K CB 0.875 33.347 32.500 -0.047 0.000 1.268 283 K HN 0.573 nan 8.250 nan 0.000 0.473 284 L N 1.719 122.889 121.223 -0.089 0.000 2.540 284 L HA 0.615 4.956 4.340 0.002 0.000 0.256 284 L C -1.703 175.105 176.870 -0.104 0.000 1.001 284 L CA -1.228 53.553 54.840 -0.097 0.000 0.843 284 L CB 1.552 43.561 42.059 -0.083 0.000 1.436 284 L HN 0.351 nan 8.230 nan 0.000 0.410 285 L N 1.176 122.342 121.223 -0.095 0.000 2.379 285 L HA 0.433 4.774 4.340 0.002 0.000 0.269 285 L C -0.310 176.499 176.870 -0.102 0.000 1.084 285 L CA -0.387 54.389 54.840 -0.107 0.000 0.802 285 L CB 1.086 43.112 42.059 -0.056 0.000 1.175 285 L HN 0.647 nan 8.230 nan 0.000 0.448 286 D N 1.516 121.845 120.400 -0.118 0.000 2.313 286 D HA 0.181 4.822 4.640 0.002 0.000 0.239 286 D C 0.290 176.517 176.300 -0.122 0.000 1.142 286 D CA -0.289 53.648 54.000 -0.104 0.000 0.847 286 D CB 1.785 42.525 40.800 -0.100 0.000 1.082 286 D HN 0.295 nan 8.370 nan 0.000 0.480 287 V N 1.559 121.364 119.914 -0.181 0.000 3.177 287 V HA 0.136 4.257 4.120 0.002 0.000 0.342 287 V C 1.628 177.480 176.094 -0.403 0.000 1.379 287 V CA -0.258 61.860 62.300 -0.304 0.000 1.191 287 V CB -0.217 31.359 31.823 -0.411 0.000 1.167 287 V HN 0.383 nan 8.190 nan 0.000 0.471 288 T N 0.788 115.224 114.554 -0.196 0.000 2.635 288 T HA -0.249 4.102 4.350 0.002 0.000 0.267 288 T C 1.882 176.550 174.700 -0.053 0.000 1.040 288 T CA 2.589 64.640 62.100 -0.082 0.000 1.156 288 T CB -0.268 68.582 68.868 -0.030 0.000 0.863 288 T HN 0.587 nan 8.240 nan 0.000 0.430 289 R N 0.217 120.679 120.500 -0.065 0.000 2.083 289 R HA -0.105 4.236 4.340 0.002 0.000 0.237 289 R C 2.443 178.742 176.300 -0.003 0.000 1.137 289 R CA 1.432 57.510 56.100 -0.037 0.000 0.951 289 R CB -0.522 29.741 30.300 -0.062 0.000 0.851 289 R HN 0.298 nan 8.270 nan 0.000 0.434 290 L N 0.203 121.405 121.223 -0.034 0.000 2.046 290 L HA -0.165 4.176 4.340 0.002 0.000 0.208 290 L C 1.819 178.740 176.870 0.084 0.000 1.077 290 L CA 1.942 56.802 54.840 0.032 0.000 0.747 290 L CB -0.522 41.541 42.059 0.006 0.000 0.896 290 L HN 0.291 nan 8.230 nan 0.000 0.432 291 H N -1.396 117.601 119.070 -0.121 0.000 2.389 291 H HA -0.121 4.436 4.556 0.002 0.000 0.299 291 H C 2.050 177.333 175.328 -0.075 0.000 1.081 291 H CA 1.136 56.978 56.048 -0.344 0.000 1.345 291 H CB 0.191 29.719 29.762 -0.390 0.000 1.393 291 H HN 0.519 nan 8.280 nan 0.000 0.520 292 Q N 0.416 120.295 119.800 0.132 0.000 2.291 292 Q HA -0.061 4.280 4.340 0.002 0.000 0.205 292 Q C 1.691 177.778 176.000 0.145 0.000 0.970 292 Q CA 0.582 56.460 55.803 0.126 0.000 0.876 292 Q CB 0.226 29.013 28.738 0.080 0.000 0.935 292 Q HN 0.512 nan 8.270 nan 0.000 0.455 293 L N -0.560 120.764 121.223 0.168 0.000 2.627 293 L HA 0.121 4.462 4.340 0.002 0.000 0.233 293 L C 0.909 177.996 176.870 0.361 0.000 1.144 293 L CA 0.288 55.278 54.840 0.249 0.000 0.892 293 L CB -0.103 42.123 42.059 0.279 0.000 1.039 293 L HN 0.361 nan 8.230 nan 0.000 0.442 294 G N -0.611 108.347 108.800 0.263 0.000 2.147 294 G HA2 -0.307 3.654 3.960 0.002 0.000 0.244 294 G HA3 -0.307 3.654 3.960 0.002 0.000 0.244 294 G C -0.456 174.549 174.900 0.176 0.000 1.005 294 G CA -0.101 45.160 45.100 0.268 0.000 0.713 294 G HN 0.409 nan 8.290 nan 0.000 0.515 295 W N 0.051 121.250 121.300 -0.169 0.000 2.656 295 W HA 0.755 5.416 4.660 0.002 0.000 0.327 295 W C -0.963 175.435 176.519 -0.201 0.000 1.041 295 W CA -1.289 55.890 57.345 -0.277 0.000 1.229 295 W CB 1.112 30.259 29.460 -0.521 0.000 1.397 295 W HN 0.069 nan 8.180 nan 0.000 0.479 296 Y N 5.166 124.955 120.300 -0.853 0.000 2.477 296 Y HA 0.221 4.772 4.550 0.002 0.000 0.347 296 Y C 0.726 175.782 175.900 -1.408 0.000 0.981 296 Y CA -1.125 56.509 58.100 -0.777 0.000 1.033 296 Y CB 1.360 39.476 38.460 -0.572 0.000 1.245 296 Y HN 0.408 nan 8.280 nan 0.000 0.455 297 H N 0.835 119.414 119.070 -0.817 0.000 2.771 297 H HA 0.205 4.761 4.556 0.002 0.000 0.364 297 H C -0.562 174.606 175.328 -0.267 0.000 1.133 297 H CA 0.168 55.897 56.048 -0.533 0.000 1.423 297 H CB 1.243 31.023 29.762 0.031 0.000 1.425 297 H HN 0.896 nan 8.280 nan 0.000 0.606 298 E N 1.665 121.767 120.200 -0.163 0.000 2.372 298 E HA 0.211 4.562 4.350 0.002 0.000 0.201 298 E C 0.192 176.774 176.600 -0.029 0.000 0.938 298 E CA -0.069 56.240 56.400 -0.152 0.000 0.944 298 E CB 0.654 30.289 29.700 -0.108 0.000 0.937 298 E HN 0.532 nan 8.360 nan 0.000 0.495 299 I N 2.805 123.429 120.570 0.089 0.000 2.312 299 I HA 0.041 4.212 4.170 0.002 0.000 0.291 299 I C 0.528 176.782 176.117 0.230 0.000 1.031 299 I CA -0.497 60.867 61.300 0.108 0.000 1.293 299 I CB 1.029 39.042 38.000 0.021 0.000 1.403 299 I HN -0.024 nan 8.210 nan 0.000 0.484 300 S N 5.601 121.405 115.700 0.174 0.000 2.614 300 S HA 0.191 4.662 4.470 0.002 0.000 0.265 300 S C 0.932 175.669 174.600 0.227 0.000 1.303 300 S CA -0.742 57.579 58.200 0.201 0.000 1.000 300 S CB 1.478 64.753 63.200 0.125 0.000 0.935 300 S HN 0.597 nan 8.310 nan 0.000 0.551 301 L N 1.398 122.747 121.223 0.210 0.000 1.989 301 L HA -0.099 4.242 4.340 0.002 0.000 0.211 301 L C 2.345 179.286 176.870 0.120 0.000 1.071 301 L CA 2.203 57.148 54.840 0.175 0.000 0.749 301 L CB -1.260 40.857 42.059 0.098 0.000 0.890 301 L HN 0.873 nan 8.230 nan 0.000 0.431 302 E N 0.054 120.304 120.200 0.084 0.000 2.058 302 E HA -0.191 4.160 4.350 0.002 0.000 0.194 302 E C 2.195 178.854 176.600 0.098 0.000 0.997 302 E CA 1.512 57.948 56.400 0.060 0.000 0.801 302 E CB -0.828 28.898 29.700 0.043 0.000 0.746 302 E HN 0.603 nan 8.360 nan 0.000 0.450 303 A N 0.893 123.780 122.820 0.112 0.000 1.902 303 A HA -0.056 4.265 4.320 0.002 0.000 0.217 303 A C 2.477 180.163 177.584 0.169 0.000 1.181 303 A CA 1.786 53.891 52.037 0.114 0.000 0.623 303 A CB -1.277 17.772 19.000 0.081 0.000 0.818 303 A HN 0.352 nan 8.150 nan 0.000 0.443 304 G N -0.472 108.484 108.800 0.259 0.000 2.408 304 G HA2 -0.073 3.888 3.960 0.002 0.000 0.217 304 G HA3 -0.073 3.888 3.960 0.002 0.000 0.217 304 G C 1.537 176.778 174.900 0.568 0.000 1.150 304 G CA 0.903 46.283 45.100 0.466 0.000 0.776 304 G HN 0.423 nan 8.290 nan 0.000 0.542 305 L N 0.499 121.934 121.223 0.353 0.000 2.109 305 L HA 0.033 4.374 4.340 0.002 0.000 0.207 305 L C 3.373 180.392 176.870 0.247 0.000 1.086 305 L CA 0.857 55.829 54.840 0.219 0.000 0.760 305 L CB -0.329 41.731 42.059 0.003 0.000 0.910 305 L HN 0.294 nan 8.230 nan 0.000 0.437 306 A N 0.279 123.225 122.820 0.210 0.000 1.877 306 A HA -0.222 4.099 4.320 0.002 0.000 0.216 306 A C 2.542 180.286 177.584 0.268 0.000 1.186 306 A CA 2.068 54.238 52.037 0.222 0.000 0.620 306 A CB -0.736 18.357 19.000 0.154 0.000 0.822 306 A HN 0.506 nan 8.150 nan 0.000 0.443 307 S N -1.036 114.815 115.700 0.251 0.000 2.383 307 S HA -0.130 4.341 4.470 0.002 0.000 0.227 307 S C 1.826 176.626 174.600 0.333 0.000 1.026 307 S CA 1.857 60.206 58.200 0.249 0.000 0.981 307 S CB -1.124 62.191 63.200 0.191 0.000 0.818 307 S HN 0.472 nan 8.310 nan 0.000 0.472 308 T N 0.927 115.726 114.554 0.407 0.000 2.821 308 T HA -0.046 4.305 4.350 0.002 0.000 0.267 308 T C 1.460 176.438 174.700 0.463 0.000 1.046 308 T CA 1.424 63.797 62.100 0.454 0.000 1.139 308 T CB -0.580 68.587 68.868 0.498 0.000 0.871 308 T HN 0.526 nan 8.240 nan 0.000 0.454 309 Y N 2.010 122.467 120.300 0.263 0.000 2.181 309 Y HA -0.130 4.421 4.550 0.002 0.000 0.288 309 Y C 2.623 178.647 175.900 0.206 0.000 1.146 309 Y CA 1.233 59.459 58.100 0.210 0.000 1.164 309 Y CB -0.625 37.929 38.460 0.157 0.000 0.982 309 Y HN 0.050 nan 8.280 nan 0.000 0.515 310 Q N -0.525 119.350 119.800 0.124 0.000 2.061 310 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 310 Q C 2.150 178.143 176.000 -0.011 0.000 0.984 310 Q CA 2.389 58.192 55.803 0.001 0.000 0.846 310 Q CB -1.063 27.735 28.738 0.100 0.000 0.902 310 Q HN 0.656 nan 8.270 nan 0.000 0.421 311 W N -0.359 120.925 121.300 -0.027 0.000 2.355 311 W HA -0.227 4.434 4.660 0.001 0.000 0.309 311 W C 1.852 178.276 176.519 -0.157 0.000 1.206 311 W CA 1.683 58.997 57.345 -0.052 0.000 1.284 311 W CB -0.662 28.814 29.460 0.027 0.000 1.145 311 W HN 0.257 nan 8.180 nan 0.000 0.502 312 F N 0.876 120.735 119.950 -0.152 0.000 2.126 312 F HA -0.250 4.278 4.527 0.001 0.000 0.299 312 F C 2.022 177.473 175.800 -0.582 0.000 1.096 312 F CA 2.180 59.851 58.000 -0.548 0.000 1.255 312 F CB -0.809 37.771 39.000 -0.701 0.000 0.997 312 F HN -0.139 nan 8.300 nan 0.000 0.479 313 L N -0.011 120.806 121.223 -0.677 0.000 2.046 313 L HA -0.217 4.124 4.340 0.002 0.000 0.208 313 L C 2.210 178.735 176.870 -0.575 0.000 1.077 313 L CA 1.846 56.285 54.840 -0.669 0.000 0.747 313 L CB -0.746 41.016 42.059 -0.495 0.000 0.896 313 L HN 0.186 nan 8.230 nan 0.000 0.432 314 E N -0.439 119.440 120.200 -0.534 0.000 2.427 314 E HA -0.053 4.298 4.350 0.002 0.000 0.196 314 E C 0.731 176.981 176.600 -0.584 0.000 1.028 314 E CA 0.340 56.456 56.400 -0.472 0.000 0.864 314 E CB 0.134 29.601 29.700 -0.388 0.000 0.813 314 E HN 0.481 nan 8.360 nan 0.000 0.514 315 N N 0.927 119.142 118.700 -0.809 0.000 2.299 315 N HA -0.011 4.730 4.740 0.002 0.000 0.246 315 N C 0.865 176.006 175.510 -0.615 0.000 1.254 315 N CA 0.049 52.629 53.050 -0.783 0.000 0.879 315 N CB 0.749 38.480 38.487 -1.261 0.000 1.214 315 N HN 0.271 nan 8.380 nan 0.000 0.510 316 Q N -0.321 119.072 119.800 -0.677 0.000 2.291 316 Q HA -0.016 4.325 4.340 0.002 0.000 0.205 316 Q C -0.307 175.529 176.000 -0.273 0.000 0.970 316 Q CA 0.883 56.339 55.803 -0.578 0.000 0.876 316 Q CB -0.071 28.140 28.738 -0.878 0.000 0.935 316 Q HN -0.006 nan 8.270 nan 0.000 0.455 317 D N 1.089 121.305 120.400 -0.306 0.000 2.845 317 D HA 0.153 4.794 4.640 0.002 0.000 0.235 317 D C 0.186 176.309 176.300 -0.295 0.000 1.158 317 D CA 0.082 53.945 54.000 -0.228 0.000 0.990 317 D CB 0.402 41.091 40.800 -0.184 0.000 1.094 317 D HN 0.316 nan 8.370 nan 0.000 0.486 318 R N -0.632 119.611 120.500 -0.429 0.000 2.599 318 R HA 0.112 4.453 4.340 0.002 0.000 0.248 318 R C -0.118 175.756 176.300 -0.710 0.000 0.970 318 R CA -0.070 55.644 56.100 -0.643 0.000 1.188 318 R CB 0.720 30.437 30.300 -0.971 0.000 1.736 318 R HN -0.013 nan 8.270 nan 0.000 0.504 319 F N 0.000 119.967 119.950 0.028 0.000 2.286 319 F HA 0.000 4.528 4.527 0.002 0.000 0.279 319 F CA 0.000 58.062 58.000 0.104 0.000 1.383 319 F CB 0.000 39.135 39.000 0.225 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574