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 1ciw_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.360 121.586 120.200 0.044 0.000 2.073 2 E HA 0.553 4.906 4.350 0.005 0.000 0.269 2 E C -0.812 175.821 176.600 0.055 0.000 0.917 2 E CA -0.121 56.309 56.400 0.049 0.000 0.757 2 E CB 0.865 30.600 29.700 0.058 0.000 1.111 2 E HN 0.565 nan 8.360 nan 0.000 0.410 3 T N 2.896 117.476 114.554 0.043 0.000 2.823 3 T HA 0.411 4.764 4.350 0.005 0.000 0.279 3 T C -0.775 173.956 174.700 0.051 0.000 0.998 3 T CA -0.528 61.593 62.100 0.035 0.000 0.994 3 T CB 1.513 70.384 68.868 0.005 0.000 0.960 3 T HN 0.185 nan 8.240 nan 0.000 0.448 4 V N 3.387 123.341 119.914 0.066 0.000 2.483 4 V HA 0.759 4.882 4.120 0.005 0.000 0.297 4 V C -0.336 175.789 176.094 0.052 0.000 1.027 4 V CA -0.722 61.645 62.300 0.112 0.000 0.855 4 V CB 1.628 33.576 31.823 0.209 0.000 0.995 4 V HN 1.040 nan 8.190 nan 0.000 0.424 5 S N 5.387 121.093 115.700 0.011 0.000 2.546 5 S HA 0.917 5.390 4.470 0.005 0.000 0.272 5 S C -1.097 173.434 174.600 -0.116 0.000 1.140 5 S CA -0.646 57.469 58.200 -0.142 0.000 0.920 5 S CB 2.018 65.119 63.200 -0.165 0.000 1.083 5 S HN 0.949 nan 8.310 nan 0.000 0.476 6 F N 0.135 119.918 119.950 -0.278 0.000 2.643 6 F HA 0.889 5.417 4.527 0.003 0.000 0.314 6 F C -1.067 174.450 175.800 -0.471 0.000 1.096 6 F CA -1.026 56.711 58.000 -0.437 0.000 0.953 6 F CB 1.378 39.996 39.000 -0.637 0.000 1.345 6 F HN 0.677 nan 8.300 nan 0.000 0.468 7 N N 0.875 119.392 118.700 -0.304 0.000 2.519 7 N HA 0.482 5.225 4.740 0.005 0.000 0.291 7 N C -2.395 172.903 175.510 -0.354 0.000 1.107 7 N CA -0.466 52.436 53.050 -0.247 0.000 0.904 7 N CB 1.134 39.525 38.487 -0.161 0.000 1.500 7 N HN 0.594 nan 8.380 nan 0.000 0.510 8 F N 2.294 122.275 119.950 0.053 0.000 2.402 8 F HA 0.474 5.004 4.527 0.006 0.000 0.355 8 F C 1.334 177.015 175.800 -0.198 0.000 1.123 8 F CA -0.809 57.101 58.000 -0.150 0.000 1.021 8 F CB 1.593 40.375 39.000 -0.364 0.000 1.160 8 F HN 0.452 nan 8.300 nan 0.000 0.451 9 N N 0.922 119.607 118.700 -0.024 0.000 2.325 9 N HA 0.026 4.769 4.740 0.005 0.000 0.182 9 N C -0.307 175.163 175.510 -0.066 0.000 1.088 9 N CA 0.347 53.387 53.050 -0.016 0.000 0.879 9 N CB 0.561 39.050 38.487 0.003 0.000 0.983 9 N HN 0.574 nan 8.380 nan 0.000 0.471 10 S N -0.701 114.888 115.700 -0.185 0.000 2.543 10 S HA 0.580 5.053 4.470 0.005 0.000 0.274 10 S C -1.196 173.237 174.600 -0.279 0.000 1.149 10 S CA -0.915 57.197 58.200 -0.146 0.000 0.866 10 S CB 0.830 64.039 63.200 0.016 0.000 1.111 10 S HN -0.052 nan 8.310 nan 0.000 0.457 11 F N 1.469 121.509 119.950 0.149 0.000 2.497 11 F HA 0.859 5.389 4.527 0.005 0.000 0.331 11 F C 0.848 176.730 175.800 0.136 0.000 1.060 11 F CA -0.322 57.751 58.000 0.122 0.000 0.989 11 F CB 2.172 41.198 39.000 0.044 0.000 1.245 11 F HN 0.914 nan 8.300 nan 0.000 0.486 12 S N -1.220 114.682 115.700 0.337 0.000 2.536 12 S HA 0.300 4.773 4.470 0.005 0.000 0.271 12 S C -0.373 174.345 174.600 0.195 0.000 1.134 12 S CA -0.956 57.376 58.200 0.220 0.000 0.897 12 S CB 1.453 64.742 63.200 0.150 0.000 1.094 12 S HN 0.732 nan 8.310 nan 0.000 0.473 13 E N 1.403 121.651 120.200 0.080 0.000 2.533 13 E HA 0.105 4.458 4.350 0.005 0.000 0.201 13 E C 0.935 177.441 176.600 -0.157 0.000 1.097 13 E CA 0.479 56.806 56.400 -0.122 0.000 0.887 13 E CB -0.405 29.195 29.700 -0.167 0.000 0.855 13 E HN 0.783 nan 8.360 nan 0.000 0.540 14 G N 1.266 110.041 108.800 -0.042 0.000 4.100 14 G HA2 0.005 3.968 3.960 0.005 0.000 0.294 14 G HA3 0.005 3.968 3.960 0.005 0.000 0.294 14 G C -0.514 174.390 174.900 0.008 0.000 1.040 14 G CA -0.578 44.496 45.100 -0.043 0.000 0.829 14 G HN 0.087 nan 8.290 nan 0.000 0.505 15 N N 1.542 120.274 118.700 0.054 0.000 2.437 15 N HA 0.217 4.960 4.740 0.005 0.000 0.243 15 N C -1.288 174.276 175.510 0.090 0.000 1.041 15 N CA -1.721 51.395 53.050 0.110 0.000 0.940 15 N CB 2.082 40.691 38.487 0.203 0.000 1.133 15 N HN -0.079 nan 8.380 nan 0.000 0.506 16 P HA -0.085 nan 4.420 nan 0.000 0.228 16 P C 0.532 177.822 177.300 -0.016 0.000 1.151 16 P CA 0.614 63.721 63.100 0.011 0.000 0.770 16 P CB 0.216 31.913 31.700 -0.005 0.000 0.786 17 A N -0.562 122.272 122.820 0.023 0.000 2.238 17 A HA 0.148 4.470 4.320 0.005 0.000 0.208 17 A C 1.145 178.684 177.584 -0.073 0.000 1.177 17 A CA 0.296 52.299 52.037 -0.057 0.000 0.804 17 A CB -0.444 18.644 19.000 0.147 0.000 0.823 17 A HN 0.149 nan 8.150 nan 0.000 0.482 18 I N 0.145 120.746 120.570 0.051 0.000 2.498 18 I HA 0.240 4.413 4.170 0.005 0.000 0.290 18 I C -1.000 175.236 176.117 0.198 0.000 1.032 18 I CA -0.498 60.857 61.300 0.091 0.000 1.073 18 I CB 1.892 39.987 38.000 0.160 0.000 1.251 18 I HN 0.132 nan 8.210 nan 0.000 0.426 19 N N 5.250 124.008 118.700 0.095 0.000 2.408 19 N HA 0.516 5.259 4.740 0.005 0.000 0.280 19 N C -1.473 174.145 175.510 0.181 0.000 1.002 19 N CA -0.544 52.600 53.050 0.156 0.000 0.907 19 N CB 1.625 40.129 38.487 0.028 0.000 1.161 19 N HN 0.234 nan 8.380 nan 0.000 0.488 20 F N 1.421 121.346 119.950 -0.040 0.000 2.443 20 F HA 0.395 4.925 4.527 0.004 0.000 0.335 20 F C 0.407 176.187 175.800 -0.034 0.000 1.104 20 F CA -0.611 57.366 58.000 -0.039 0.000 1.013 20 F CB 1.397 40.374 39.000 -0.038 0.000 1.136 20 F HN 0.193 nan 8.300 nan 0.000 0.470 21 Q N 1.139 120.995 119.800 0.092 0.000 2.331 21 Q HA 0.617 4.960 4.340 0.005 0.000 0.272 21 Q C 0.202 176.213 176.000 0.019 0.000 1.062 21 Q CA -0.686 55.142 55.803 0.042 0.000 0.806 21 Q CB 2.852 31.595 28.738 0.009 0.000 1.312 21 Q HN 0.941 nan 8.270 nan 0.000 0.431 22 G N 2.090 110.896 108.800 0.008 0.000 2.553 22 G HA2 -0.253 3.710 3.960 0.005 0.000 0.242 22 G HA3 -0.253 3.710 3.960 0.005 0.000 0.242 22 G C -0.369 174.537 174.900 0.009 0.000 1.277 22 G CA -0.141 44.954 45.100 -0.008 0.000 0.910 22 G HN 0.734 nan 8.290 nan 0.000 0.576 23 D N 0.745 121.142 120.400 -0.004 0.000 2.355 23 D HA 0.213 4.856 4.640 0.005 0.000 0.253 23 D C 1.406 177.719 176.300 0.023 0.000 1.187 23 D CA 0.498 54.501 54.000 0.005 0.000 0.900 23 D CB -0.258 40.536 40.800 -0.010 0.000 0.915 23 D HN 0.465 nan 8.370 nan 0.000 0.516 24 V N 0.316 120.257 119.914 0.045 0.000 2.872 24 V HA 0.180 4.303 4.120 0.005 0.000 0.307 24 V C 0.893 177.063 176.094 0.127 0.000 1.072 24 V CA 0.287 62.629 62.300 0.069 0.000 1.148 24 V CB 1.358 33.229 31.823 0.079 0.000 0.954 24 V HN 0.069 nan 8.190 nan 0.000 0.490 25 T N 2.798 117.421 114.554 0.116 0.000 3.105 25 T HA 0.442 4.795 4.350 0.005 0.000 0.321 25 T C -1.162 173.616 174.700 0.130 0.000 1.135 25 T CA -0.375 61.796 62.100 0.118 0.000 1.053 25 T CB 1.409 70.314 68.868 0.062 0.000 1.133 25 T HN 0.397 nan 8.240 nan 0.000 0.463 26 V N 6.697 126.708 119.914 0.162 0.000 2.348 26 V HA 0.418 4.541 4.120 0.005 0.000 0.270 26 V C 0.646 176.806 176.094 0.111 0.000 1.037 26 V CA -0.680 61.720 62.300 0.165 0.000 0.872 26 V CB 0.581 32.541 31.823 0.228 0.000 1.002 26 V HN 0.751 nan 8.190 nan 0.000 0.464 27 L N 3.693 124.975 121.223 0.099 0.000 2.476 27 L HA 0.165 4.508 4.340 0.005 0.000 0.264 27 L C 1.891 178.811 176.870 0.084 0.000 1.224 27 L CA 0.028 54.915 54.840 0.079 0.000 0.821 27 L CB 0.649 42.750 42.059 0.071 0.000 1.101 27 L HN 0.806 nan 8.230 nan 0.000 0.488 28 S N -0.054 115.685 115.700 0.065 0.000 2.442 28 S HA -0.157 4.316 4.470 0.005 0.000 0.236 28 S C 1.180 175.820 174.600 0.066 0.000 1.007 28 S CA 1.071 59.307 58.200 0.060 0.000 0.965 28 S CB -0.598 62.628 63.200 0.045 0.000 0.773 28 S HN 0.862 nan 8.310 nan 0.000 0.504 29 N N 1.224 119.967 118.700 0.072 0.000 2.398 29 N HA 0.237 4.980 4.740 0.005 0.000 0.188 29 N C 1.230 176.798 175.510 0.098 0.000 1.122 29 N CA 0.695 53.789 53.050 0.074 0.000 0.866 29 N CB -0.429 38.098 38.487 0.065 0.000 0.970 29 N HN 0.579 nan 8.380 nan 0.000 0.462 30 G N -0.471 108.404 108.800 0.125 0.000 2.194 30 G HA2 -0.278 3.685 3.960 0.005 0.000 0.236 30 G HA3 -0.278 3.685 3.960 0.005 0.000 0.236 30 G C -0.356 174.706 174.900 0.270 0.000 0.987 30 G CA -0.091 45.115 45.100 0.178 0.000 0.635 30 G HN 0.544 nan 8.290 nan 0.000 0.520 31 N N -0.052 118.772 118.700 0.207 0.000 2.467 31 N HA 0.556 5.299 4.740 0.005 0.000 0.262 31 N C -0.121 175.473 175.510 0.139 0.000 1.234 31 N CA -0.199 52.975 53.050 0.208 0.000 0.952 31 N CB 1.020 39.585 38.487 0.129 0.000 1.158 31 N HN 0.228 nan 8.380 nan 0.000 0.463 32 I N 1.208 121.791 120.570 0.022 0.000 2.336 32 I HA 0.103 4.276 4.170 0.005 0.000 0.292 32 I C -0.103 175.977 176.117 -0.062 0.000 0.991 32 I CA -0.370 60.869 61.300 -0.101 0.000 1.227 32 I CB 1.488 39.237 38.000 -0.418 0.000 1.366 32 I HN 0.439 nan 8.210 nan 0.000 0.466 33 Q N 6.120 125.911 119.800 -0.015 0.000 2.347 33 Q HA 0.362 4.705 4.340 0.005 0.000 0.262 33 Q C 0.066 176.064 176.000 -0.004 0.000 0.980 33 Q CA -0.505 55.303 55.803 0.008 0.000 0.867 33 Q CB 1.458 30.213 28.738 0.028 0.000 1.242 33 Q HN 0.741 nan 8.270 nan 0.000 0.453 34 L N 2.148 123.370 121.223 -0.002 0.000 2.109 34 L HA 0.027 4.370 4.340 0.005 0.000 0.207 34 L C 1.063 177.930 176.870 -0.004 0.000 1.086 34 L CA 0.906 55.728 54.840 -0.029 0.000 0.760 34 L CB -0.195 41.821 42.059 -0.071 0.000 0.910 34 L HN 0.660 nan 8.230 nan 0.000 0.437 35 T N -3.610 110.976 114.554 0.053 0.000 2.932 35 T HA 0.288 4.641 4.350 0.005 0.000 0.289 35 T C -0.293 174.419 174.700 0.020 0.000 1.039 35 T CA -0.813 61.310 62.100 0.039 0.000 1.024 35 T CB 2.144 71.067 68.868 0.091 0.000 1.090 35 T HN -0.114 nan 8.240 nan 0.000 0.496 36 N N 1.447 120.142 118.700 -0.007 0.000 2.414 36 N HA 0.148 4.891 4.740 0.005 0.000 0.256 36 N C 0.669 176.148 175.510 -0.052 0.000 1.029 36 N CA -0.666 52.372 53.050 -0.021 0.000 0.948 36 N CB 0.822 39.296 38.487 -0.021 0.000 1.102 36 N HN 0.449 nan 8.380 nan 0.000 0.496 37 L N 3.482 124.669 121.223 -0.059 0.000 2.191 37 L HA -0.126 4.217 4.340 0.005 0.000 0.212 37 L C 0.862 177.641 176.870 -0.152 0.000 1.103 37 L CA 1.413 56.184 54.840 -0.116 0.000 0.769 37 L CB -0.945 41.068 42.059 -0.076 0.000 0.908 37 L HN 0.690 nan 8.230 nan 0.000 0.438 38 N N -1.424 117.228 118.700 -0.080 0.000 2.321 38 N HA 0.146 4.889 4.740 0.005 0.000 0.242 38 N C 0.039 175.520 175.510 -0.049 0.000 1.141 38 N CA -0.146 52.868 53.050 -0.060 0.000 0.864 38 N CB 0.316 38.798 38.487 -0.008 0.000 1.100 38 N HN 0.083 nan 8.380 nan 0.000 0.510 39 K N 0.502 120.861 120.400 -0.069 0.000 2.324 39 K HA 0.414 4.737 4.320 0.005 0.000 0.253 39 K C -0.691 175.870 176.600 -0.064 0.000 0.932 39 K CA -0.848 55.409 56.287 -0.049 0.000 0.799 39 K CB 2.251 34.727 32.500 -0.039 0.000 1.154 39 K HN -0.111 nan 8.250 nan 0.000 0.425 40 V N 3.075 122.963 119.914 -0.043 0.000 3.051 40 V HA -0.037 4.086 4.120 0.005 0.000 0.306 40 V C 0.486 176.555 176.094 -0.043 0.000 1.083 40 V CA -0.054 62.222 62.300 -0.041 0.000 1.104 40 V CB 0.589 32.400 31.823 -0.019 0.000 1.027 40 V HN 1.006 nan 8.190 nan 0.000 0.483 41 N N 0.897 119.571 118.700 -0.043 0.000 2.693 41 N HA -0.193 4.550 4.740 0.005 0.000 0.255 41 N C 0.295 175.777 175.510 -0.048 0.000 0.975 41 N CA 0.453 53.477 53.050 -0.043 0.000 0.792 41 N CB -0.390 38.078 38.487 -0.032 0.000 0.931 41 N HN 0.682 nan 8.380 nan 0.000 0.541 42 S N 0.119 115.788 115.700 -0.053 0.000 2.560 42 S HA 0.343 4.816 4.470 0.005 0.000 0.284 42 S C 0.009 174.573 174.600 -0.060 0.000 1.327 42 S CA -0.306 57.864 58.200 -0.050 0.000 1.055 42 S CB 0.764 63.936 63.200 -0.047 0.000 0.868 42 S HN 0.177 nan 8.310 nan 0.000 0.506 43 V N 3.365 123.241 119.914 -0.064 0.000 2.777 43 V HA 0.760 4.883 4.120 0.005 0.000 0.306 43 V C 0.335 176.382 176.094 -0.077 0.000 1.112 43 V CA -0.347 61.899 62.300 -0.090 0.000 0.917 43 V CB 1.953 33.713 31.823 -0.104 0.000 1.018 43 V HN 1.059 nan 8.190 nan 0.000 0.426 44 G N 3.916 112.661 108.800 -0.092 0.000 2.682 44 G HA2 0.817 4.780 3.960 0.005 0.000 0.300 44 G HA3 0.817 4.780 3.960 0.005 0.000 0.300 44 G C -1.377 173.472 174.900 -0.085 0.000 1.391 44 G CA -0.791 44.267 45.100 -0.069 0.000 0.990 44 G HN 0.589 nan 8.290 nan 0.000 0.501 45 R N 0.237 120.698 120.500 -0.065 0.000 2.698 45 R HA 0.715 5.058 4.340 0.005 0.000 0.275 45 R C -1.806 174.441 176.300 -0.089 0.000 1.001 45 R CA -0.913 55.164 56.100 -0.039 0.000 0.896 45 R CB 2.817 33.121 30.300 0.007 0.000 1.218 45 R HN 0.467 nan 8.270 nan 0.000 0.462 46 V N 4.072 123.915 119.914 -0.118 0.000 2.656 46 V HA 0.666 4.789 4.120 0.005 0.000 0.307 46 V C -1.446 174.550 176.094 -0.164 0.000 1.051 46 V CA -0.709 61.435 62.300 -0.259 0.000 0.893 46 V CB 1.957 33.510 31.823 -0.450 0.000 0.999 46 V HN 0.603 nan 8.190 nan 0.000 0.426 47 L N 5.178 126.324 121.223 -0.128 0.000 2.393 47 L HA 0.521 4.864 4.340 0.005 0.000 0.260 47 L C -1.322 175.582 176.870 0.056 0.000 1.002 47 L CA -0.815 53.983 54.840 -0.070 0.000 0.818 47 L CB 2.144 44.141 42.059 -0.104 0.000 1.369 47 L HN 0.698 nan 8.230 nan 0.000 0.412 48 Y N 1.155 121.456 120.300 0.001 0.000 2.402 48 Y HA 0.291 4.843 4.550 0.003 0.000 0.333 48 Y C 1.051 176.890 175.900 -0.102 0.000 1.076 48 Y CA -0.028 58.000 58.100 -0.119 0.000 1.299 48 Y CB 1.560 39.847 38.460 -0.289 0.000 1.197 48 Y HN 0.716 nan 8.280 nan 0.000 0.517 49 A N 6.542 129.057 122.820 -0.509 0.000 1.948 49 A HA -0.193 4.130 4.320 0.005 0.000 0.220 49 A C 1.298 178.654 177.584 -0.379 0.000 1.177 49 A CA 1.283 53.094 52.037 -0.376 0.000 0.636 49 A CB -0.525 18.291 19.000 -0.305 0.000 0.815 49 A HN 0.802 nan 8.150 nan 0.000 0.449 50 M N 0.983 120.200 119.600 -0.638 0.000 2.162 50 M HA 0.308 4.791 4.480 0.005 0.000 0.356 50 M C -2.687 173.577 176.300 -0.060 0.000 1.303 50 M CA -2.279 52.839 55.300 -0.303 0.000 1.116 50 M CB 1.068 33.495 32.600 -0.289 0.000 1.632 50 M HN -0.075 nan 8.290 nan 0.000 0.469 51 P HA 0.149 nan 4.420 nan 0.000 0.276 51 P C -1.255 176.099 177.300 0.090 0.000 1.230 51 P CA -0.372 62.740 63.100 0.020 0.000 0.776 51 P CB 0.716 32.404 31.700 -0.021 0.000 0.888 52 V N 4.466 124.469 119.914 0.149 0.000 2.472 52 V HA 0.331 4.454 4.120 0.005 0.000 0.290 52 V C 0.785 176.962 176.094 0.139 0.000 1.037 52 V CA -0.640 61.783 62.300 0.206 0.000 0.908 52 V CB 1.290 33.330 31.823 0.362 0.000 0.985 52 V HN 0.462 nan 8.190 nan 0.000 0.454 53 R N 4.838 125.404 120.500 0.109 0.000 2.248 53 R HA 0.308 4.651 4.340 0.005 0.000 0.337 53 R C 0.950 177.319 176.300 0.116 0.000 1.106 53 R CA -0.250 55.875 56.100 0.042 0.000 0.959 53 R CB 0.330 30.636 30.300 0.011 0.000 1.075 53 R HN 0.883 nan 8.270 nan 0.000 0.480 54 I N 2.458 123.108 120.570 0.133 0.000 3.226 54 I HA 0.238 4.411 4.170 0.005 0.000 0.277 54 I C 0.049 176.390 176.117 0.372 0.000 1.243 54 I CA -0.279 61.187 61.300 0.277 0.000 1.459 54 I CB -0.055 38.144 38.000 0.332 0.000 1.093 54 I HN 0.417 nan 8.210 nan 0.000 0.453 55 W N 0.808 122.170 121.300 0.104 0.000 3.213 55 W HA 0.643 5.306 4.660 0.005 0.000 0.318 55 W C -1.737 174.825 176.519 0.071 0.000 1.248 55 W CA -1.165 56.235 57.345 0.092 0.000 1.187 55 W CB 0.878 30.390 29.460 0.087 0.000 1.403 55 W HN -0.204 nan 8.180 nan 0.000 0.556 56 S N 0.867 116.785 115.700 0.363 0.000 2.472 56 S HA 0.364 4.837 4.470 0.005 0.000 0.303 56 S C 0.928 175.730 174.600 0.337 0.000 1.099 56 S CA 0.164 58.459 58.200 0.157 0.000 1.077 56 S CB 1.656 64.935 63.200 0.130 0.000 1.031 56 S HN 0.544 nan 8.310 nan 0.000 0.487 57 S N 4.237 120.016 115.700 0.132 0.000 2.436 57 S HA 0.062 4.535 4.470 0.005 0.000 0.228 57 S C 1.878 176.584 174.600 0.177 0.000 1.014 57 S CA 0.528 58.886 58.200 0.263 0.000 0.950 57 S CB -0.527 62.731 63.200 0.098 0.000 0.784 57 S HN 0.849 nan 8.310 nan 0.000 0.504 58 A N 2.593 125.479 122.820 0.110 0.000 1.841 58 A HA -0.007 4.316 4.320 0.005 0.000 0.214 58 A C 2.525 180.166 177.584 0.095 0.000 1.195 58 A CA 2.020 54.106 52.037 0.083 0.000 0.611 58 A CB -1.438 17.594 19.000 0.054 0.000 0.835 58 A HN 0.698 nan 8.150 nan 0.000 0.443 59 T N -4.687 109.932 114.554 0.109 0.000 3.044 59 T HA 0.408 4.761 4.350 0.005 0.000 0.250 59 T C 1.458 176.231 174.700 0.122 0.000 1.081 59 T CA 1.115 63.276 62.100 0.101 0.000 1.040 59 T CB 0.248 69.170 68.868 0.089 0.000 0.962 59 T HN 1.765 nan 8.240 nan 0.000 0.506 60 G N 1.693 110.602 108.800 0.183 0.000 2.184 60 G HA2 -0.289 3.674 3.960 0.005 0.000 0.264 60 G HA3 -0.289 3.674 3.960 0.005 0.000 0.264 60 G C -0.067 174.925 174.900 0.153 0.000 0.975 60 G CA 0.093 45.293 45.100 0.167 0.000 0.642 60 G HN 0.681 nan 8.290 nan 0.000 0.536 61 N N -0.556 118.250 118.700 0.176 0.000 2.508 61 N HA 0.449 5.192 4.740 0.005 0.000 0.264 61 N C -0.049 175.603 175.510 0.236 0.000 1.216 61 N CA 0.003 53.149 53.050 0.161 0.000 0.943 61 N CB 1.292 39.861 38.487 0.137 0.000 1.113 61 N HN 0.113 nan 8.380 nan 0.000 0.447 62 V N 0.923 120.964 119.914 0.211 0.000 2.769 62 V HA 0.617 4.740 4.120 0.005 0.000 0.312 62 V C 0.085 176.343 176.094 0.274 0.000 1.061 62 V CA -0.942 61.529 62.300 0.285 0.000 0.931 62 V CB 1.612 33.587 31.823 0.253 0.000 1.010 62 V HN 0.760 nan 8.190 nan 0.000 0.433 63 A N 2.491 125.507 122.820 0.327 0.000 2.304 63 A HA 0.741 5.064 4.320 0.005 0.000 0.271 63 A C 0.239 178.045 177.584 0.371 0.000 1.091 63 A CA -0.221 51.998 52.037 0.304 0.000 0.812 63 A CB 0.600 19.788 19.000 0.313 0.000 1.056 63 A HN 0.757 nan 8.150 nan 0.000 0.489 64 S N -0.117 115.737 115.700 0.257 0.000 2.509 64 S HA 0.772 5.244 4.470 0.005 0.000 0.297 64 S C -0.810 173.913 174.600 0.206 0.000 1.118 64 S CA -0.278 58.037 58.200 0.191 0.000 1.074 64 S CB 0.752 63.978 63.200 0.045 0.000 1.038 64 S HN 0.770 nan 8.310 nan 0.000 0.498 65 F N 0.990 120.993 119.950 0.089 0.000 2.626 65 F HA 0.875 5.404 4.527 0.003 0.000 0.311 65 F C -1.601 174.115 175.800 -0.139 0.000 1.088 65 F CA -1.514 56.400 58.000 -0.143 0.000 0.949 65 F CB 0.979 39.819 39.000 -0.267 0.000 1.322 65 F HN 0.373 nan 8.300 nan 0.000 0.461 66 L N 2.135 123.339 121.223 -0.032 0.000 2.406 66 L HA 0.784 5.127 4.340 0.005 0.000 0.272 66 L C -1.038 175.782 176.870 -0.084 0.000 0.980 66 L CA 0.108 54.928 54.840 -0.033 0.000 0.831 66 L CB 1.769 43.774 42.059 -0.089 0.000 1.253 66 L HN 1.038 nan 8.230 nan 0.000 0.406 67 T N 2.782 117.403 114.554 0.113 0.000 2.916 67 T HA 0.866 5.219 4.350 0.005 0.000 0.305 67 T C -1.397 173.465 174.700 0.270 0.000 1.119 67 T CA 0.000 62.213 62.100 0.187 0.000 1.008 67 T CB 1.215 70.325 68.868 0.405 0.000 1.129 67 T HN 0.876 nan 8.240 nan 0.000 0.480 68 S N 3.041 118.952 115.700 0.351 0.000 2.546 68 S HA 0.891 5.364 4.470 0.005 0.000 0.272 68 S C -1.177 173.741 174.600 0.530 0.000 1.140 68 S CA -0.872 57.513 58.200 0.307 0.000 0.920 68 S CB 1.248 64.521 63.200 0.121 0.000 1.083 68 S HN 0.848 nan 8.310 nan 0.000 0.476 69 F N -0.989 119.098 119.950 0.229 0.000 2.685 69 F HA 0.937 5.467 4.527 0.004 0.000 0.315 69 F C -0.754 175.113 175.800 0.113 0.000 1.126 69 F CA -0.933 57.219 58.000 0.254 0.000 0.950 69 F CB 1.135 40.303 39.000 0.279 0.000 1.360 69 F HN 0.810 nan 8.300 nan 0.000 0.469 70 S N 0.753 116.550 115.700 0.161 0.000 2.541 70 S HA 0.886 5.359 4.470 0.005 0.000 0.280 70 S C -1.300 173.350 174.600 0.083 0.000 1.112 70 S CA -0.636 57.530 58.200 -0.056 0.000 0.925 70 S CB 1.858 65.016 63.200 -0.070 0.000 1.067 70 S HN 1.225 nan 8.310 nan 0.000 0.479 71 F N -0.689 119.227 119.950 -0.057 0.000 2.675 71 F HA 0.912 5.442 4.527 0.004 0.000 0.324 71 F C -0.723 175.067 175.800 -0.016 0.000 1.106 71 F CA -0.992 56.983 58.000 -0.041 0.000 0.970 71 F CB 1.333 40.298 39.000 -0.058 0.000 1.385 71 F HN 0.809 nan 8.300 nan 0.000 0.489 72 E N 1.592 121.977 120.200 0.309 0.000 2.321 72 E HA 0.519 4.872 4.350 0.005 0.000 0.278 72 E C -2.036 174.705 176.600 0.236 0.000 0.902 72 E CA -0.862 55.652 56.400 0.190 0.000 0.758 72 E CB 2.144 31.888 29.700 0.073 0.000 1.213 72 E HN 0.829 nan 8.360 nan 0.000 0.426 73 M N 3.398 123.121 119.600 0.204 0.000 2.393 73 M HA 0.460 4.943 4.480 0.005 0.000 0.316 73 M C -0.810 175.509 176.300 0.032 0.000 1.087 73 M CA -0.735 54.630 55.300 0.107 0.000 0.937 73 M CB 2.321 35.023 32.600 0.169 0.000 1.668 73 M HN 0.349 nan 8.290 nan 0.000 0.438 74 K N 1.370 121.753 120.400 -0.028 0.000 2.464 74 K HA 0.371 4.694 4.320 0.005 0.000 0.253 74 K C -1.694 174.885 176.600 -0.035 0.000 0.933 74 K CA -0.743 55.531 56.287 -0.021 0.000 0.801 74 K CB 1.879 34.374 32.500 -0.010 0.000 1.271 74 K HN 0.513 nan 8.250 nan 0.000 0.430 75 D N 3.363 123.756 120.400 -0.012 0.000 2.345 75 D HA 0.236 4.879 4.640 0.005 0.000 0.247 75 D C 0.005 176.316 176.300 0.019 0.000 1.108 75 D CA 0.031 54.034 54.000 0.005 0.000 0.894 75 D CB 0.681 41.490 40.800 0.015 0.000 1.203 75 D HN 0.471 nan 8.370 nan 0.000 0.430 76 I N -2.272 118.326 120.570 0.047 0.000 2.603 76 I HA 0.479 4.652 4.170 0.005 0.000 0.300 76 I C 0.089 176.275 176.117 0.114 0.000 1.017 76 I CA -1.269 60.078 61.300 0.079 0.000 1.098 76 I CB 1.765 39.826 38.000 0.101 0.000 1.279 76 I HN -0.047 nan 8.210 nan 0.000 0.437 77 K N 3.469 123.918 120.400 0.081 0.000 2.485 77 K HA -0.030 4.293 4.320 0.005 0.000 0.277 77 K C 0.047 176.624 176.600 -0.038 0.000 0.990 77 K CA 0.882 57.186 56.287 0.029 0.000 0.994 77 K CB 0.166 32.671 32.500 0.008 0.000 0.906 77 K HN 0.878 nan 8.250 nan 0.000 0.488 78 D N 0.323 120.655 120.400 -0.113 0.000 2.978 78 D HA -0.238 4.405 4.640 0.005 0.000 0.205 78 D C -0.932 175.118 176.300 -0.416 0.000 1.093 78 D CA 1.430 55.261 54.000 -0.282 0.000 1.006 78 D CB -1.001 39.549 40.800 -0.417 0.000 1.116 78 D HN 0.359 nan 8.370 nan 0.000 0.419 79 Y N 0.336 120.634 120.300 -0.003 0.000 2.485 79 Y HA 0.417 4.970 4.550 0.005 0.000 0.345 79 Y C 0.362 176.262 175.900 -0.000 0.000 0.998 79 Y CA -1.122 56.974 58.100 -0.006 0.000 1.059 79 Y CB 1.210 39.663 38.460 -0.011 0.000 1.234 79 Y HN -0.356 nan 8.280 nan 0.000 0.461 80 D N 4.261 124.769 120.400 0.180 0.000 2.383 80 D HA 0.183 4.826 4.640 0.005 0.000 0.252 80 D C -2.557 173.806 176.300 0.105 0.000 1.166 80 D CA -1.230 52.840 54.000 0.117 0.000 0.879 80 D CB 0.743 41.594 40.800 0.084 0.000 1.164 80 D HN 0.104 nan 8.370 nan 0.000 0.462 81 P HA 0.264 nan 4.420 nan 0.000 0.268 81 P C -1.216 176.153 177.300 0.114 0.000 1.282 81 P CA 0.120 63.265 63.100 0.075 0.000 0.880 81 P CB 0.639 32.378 31.700 0.066 0.000 0.971 82 A N 3.080 125.955 122.820 0.091 0.000 2.609 82 A HA 0.501 4.824 4.320 0.005 0.000 0.291 82 A C -0.274 177.420 177.584 0.183 0.000 1.096 82 A CA -0.471 51.646 52.037 0.134 0.000 0.684 82 A CB 0.985 19.985 19.000 -0.000 0.000 1.282 82 A HN 0.264 nan 8.150 nan 0.000 0.412 83 D N -0.636 119.897 120.400 0.223 0.000 2.423 83 D HA 0.447 5.090 4.640 0.005 0.000 0.208 83 D C 0.706 177.128 176.300 0.203 0.000 1.068 83 D CA 1.545 55.651 54.000 0.176 0.000 0.860 83 D CB 0.954 41.807 40.800 0.089 0.000 0.992 83 D HN 1.291 nan 8.370 nan 0.000 0.504 84 G N -0.187 108.759 108.800 0.242 0.000 2.359 84 G HA2 0.093 4.056 3.960 0.005 0.000 0.303 84 G HA3 0.093 4.056 3.960 0.005 0.000 0.303 84 G C -1.606 173.236 174.900 -0.096 0.000 1.293 84 G CA -1.002 44.200 45.100 0.169 0.000 0.964 84 G HN 0.019 nan 8.290 nan 0.000 0.531 85 I N 0.239 120.800 120.570 -0.014 0.000 2.646 85 I HA 0.736 4.909 4.170 0.005 0.000 0.299 85 I C -0.372 175.768 176.117 0.038 0.000 1.036 85 I CA -1.041 60.218 61.300 -0.069 0.000 1.074 85 I CB 2.238 40.150 38.000 -0.148 0.000 1.258 85 I HN 0.631 nan 8.210 nan 0.000 0.430 86 I N 4.811 125.415 120.570 0.057 0.000 2.534 86 I HA 0.349 4.522 4.170 0.005 0.000 0.288 86 I C -1.566 174.704 176.117 0.255 0.000 1.077 86 I CA -0.637 60.717 61.300 0.090 0.000 1.051 86 I CB 1.887 39.864 38.000 -0.040 0.000 1.234 86 I HN 0.465 nan 8.210 nan 0.000 0.425 87 F N 10.141 130.162 119.950 0.119 0.000 2.404 87 F HA 0.568 5.097 4.527 0.004 0.000 0.358 87 F C -1.164 174.637 175.800 0.002 0.000 1.120 87 F CA -0.675 57.263 58.000 -0.102 0.000 1.144 87 F CB 0.490 39.428 39.000 -0.104 0.000 1.133 87 F HN 0.308 nan 8.300 nan 0.000 0.495 88 F N 5.556 125.002 119.950 -0.841 0.000 2.611 88 F HA 0.818 5.349 4.527 0.006 0.000 0.324 88 F C -1.690 173.654 175.800 -0.759 0.000 1.061 88 F CA -2.186 55.440 58.000 -0.624 0.000 0.954 88 F CB 0.997 39.818 39.000 -0.299 0.000 1.301 88 F HN 0.209 nan 8.300 nan 0.000 0.482 89 I N 2.294 122.548 120.570 -0.528 0.000 2.418 89 I HA 0.772 4.945 4.170 0.005 0.000 0.287 89 I C -0.450 175.463 176.117 -0.340 0.000 1.008 89 I CA -0.842 60.011 61.300 -0.746 0.000 1.104 89 I CB 1.422 38.987 38.000 -0.725 0.000 1.264 89 I HN 0.999 nan 8.210 nan 0.000 0.438 90 A N 7.040 129.647 122.820 -0.355 0.000 2.569 90 A HA 0.897 5.220 4.320 0.005 0.000 0.290 90 A C -2.911 174.530 177.584 -0.237 0.000 1.136 90 A CA -1.821 50.107 52.037 -0.181 0.000 0.710 90 A CB 1.539 20.595 19.000 0.094 0.000 1.303 90 A HN 0.372 nan 8.150 nan 0.000 0.413 91 P HA 0.031 nan 4.420 nan 0.000 0.267 91 P C 0.596 177.838 177.300 -0.097 0.000 1.201 91 P CA 0.403 63.419 63.100 -0.140 0.000 0.775 91 P CB 0.411 32.074 31.700 -0.061 0.000 0.854 92 E N 1.711 121.863 120.200 -0.080 0.000 2.331 92 E HA -0.248 4.104 4.350 0.005 0.000 0.199 92 E C 0.359 176.930 176.600 -0.048 0.000 1.008 92 E CA 1.381 57.740 56.400 -0.069 0.000 0.843 92 E CB -0.562 29.101 29.700 -0.061 0.000 0.761 92 E HN 0.446 nan 8.360 nan 0.000 0.507 93 D N 0.582 120.963 120.400 -0.031 0.000 2.342 93 D HA -0.014 4.629 4.640 0.005 0.000 0.221 93 D C 0.161 176.454 176.300 -0.012 0.000 1.101 93 D CA -0.174 53.815 54.000 -0.018 0.000 0.837 93 D CB -0.019 40.778 40.800 -0.007 0.000 0.938 93 D HN -0.045 nan 8.370 nan 0.000 0.508 94 T N 0.724 115.269 114.554 -0.014 0.000 2.908 94 T HA 0.061 4.414 4.350 0.005 0.000 0.301 94 T C -0.364 174.332 174.700 -0.006 0.000 1.019 94 T CA 0.301 62.400 62.100 -0.001 0.000 1.152 94 T CB 0.290 69.179 68.868 0.035 0.000 0.966 94 T HN 0.074 nan 8.240 nan 0.000 0.540 95 Q N 3.246 123.031 119.800 -0.026 0.000 2.456 95 Q HA 0.416 4.759 4.340 0.005 0.000 0.284 95 Q C -0.166 175.789 176.000 -0.075 0.000 1.061 95 Q CA -0.806 54.975 55.803 -0.037 0.000 0.799 95 Q CB 1.976 30.696 28.738 -0.029 0.000 1.445 95 Q HN 0.713 nan 8.270 nan 0.000 0.411 96 I N 2.786 123.307 120.570 -0.083 0.000 2.752 96 I HA -0.005 4.168 4.170 0.005 0.000 0.289 96 I C -1.805 174.252 176.117 -0.101 0.000 1.197 96 I CA -1.161 60.068 61.300 -0.118 0.000 1.432 96 I CB -0.115 37.826 38.000 -0.099 0.000 1.359 96 I HN 0.182 nan 8.210 nan 0.000 0.571 97 P HA -0.047 nan 4.420 nan 0.000 0.263 97 P C -0.517 176.744 177.300 -0.065 0.000 1.175 97 P CA -0.035 63.010 63.100 -0.091 0.000 0.761 97 P CB 0.460 32.094 31.700 -0.110 0.000 0.794 98 A N 3.768 126.560 122.820 -0.045 0.000 2.515 98 A HA 0.431 4.754 4.320 0.005 0.000 0.263 98 A C 1.410 178.976 177.584 -0.031 0.000 1.096 98 A CA 0.536 52.553 52.037 -0.034 0.000 0.769 98 A CB -1.241 17.744 19.000 -0.024 0.000 1.040 98 A HN 0.905 nan 8.150 nan 0.000 0.505 99 G N 2.041 110.823 108.800 -0.030 0.000 2.182 99 G HA2 -0.144 3.819 3.960 0.005 0.000 0.248 99 G HA3 -0.144 3.819 3.960 0.005 0.000 0.248 99 G C 0.430 175.313 174.900 -0.029 0.000 1.042 99 G CA 0.482 45.567 45.100 -0.025 0.000 0.775 99 G HN 1.765 nan 8.290 nan 0.000 0.501 100 S N -0.484 115.190 115.700 -0.043 0.000 2.549 100 S HA 0.350 4.823 4.470 0.005 0.000 0.286 100 S C 1.823 176.399 174.600 -0.039 0.000 1.314 100 S CA 0.181 58.349 58.200 -0.053 0.000 1.062 100 S CB 0.058 63.210 63.200 -0.080 0.000 0.865 100 S HN 1.169 nan 8.310 nan 0.000 0.498 101 I N 2.751 123.305 120.570 -0.027 0.000 3.875 101 I HA 0.408 4.581 4.170 0.005 0.000 0.329 101 I C 1.231 177.335 176.117 -0.022 0.000 1.295 101 I CA -0.078 61.214 61.300 -0.014 0.000 1.129 101 I CB -1.154 36.852 38.000 0.010 0.000 1.008 101 I HN 0.849 nan 8.210 nan 0.000 0.413 102 G N 2.101 110.874 108.800 -0.045 0.000 2.622 102 G HA2 -0.216 3.747 3.960 0.005 0.000 0.307 102 G HA3 -0.216 3.747 3.960 0.005 0.000 0.307 102 G C 0.805 175.687 174.900 -0.031 0.000 1.226 102 G CA 0.655 45.720 45.100 -0.057 0.000 0.997 102 G HN 1.375 nan 8.290 nan 0.000 0.551 103 G N -0.945 107.840 108.800 -0.026 0.000 2.652 103 G HA2 0.104 4.067 3.960 0.005 0.000 0.318 103 G HA3 0.104 4.067 3.960 0.005 0.000 0.318 103 G C 1.967 176.897 174.900 0.049 0.000 1.295 103 G CA 2.372 47.473 45.100 0.001 0.000 0.999 103 G HN 2.461 nan 8.290 nan 0.000 0.548 104 G N -0.507 108.390 108.800 0.161 0.000 2.586 104 G HA2 0.140 4.102 3.960 0.005 0.000 0.215 104 G HA3 0.140 4.102 3.960 0.005 0.000 0.215 104 G C 1.790 176.741 174.900 0.086 0.000 1.128 104 G CA 2.259 47.527 45.100 0.280 0.000 0.774 104 G HN 1.856 nan 8.290 nan 0.000 0.543 105 T N -1.439 113.107 114.554 -0.013 0.000 3.085 105 T HA 0.154 4.507 4.350 0.005 0.000 0.263 105 T C 1.601 176.160 174.700 -0.235 0.000 1.127 105 T CA 0.409 62.391 62.100 -0.196 0.000 1.103 105 T CB -0.236 68.544 68.868 -0.145 0.000 0.921 105 T HN 0.425 nan 8.240 nan 0.000 0.510 106 L N 0.235 121.356 121.223 -0.171 0.000 4.367 106 L HA -0.254 4.089 4.340 0.005 0.000 0.424 106 L C 1.488 178.176 176.870 -0.305 0.000 1.152 106 L CA 0.501 55.213 54.840 -0.214 0.000 0.974 106 L CB -2.350 39.586 42.059 -0.204 0.000 2.012 106 L HN 0.687 nan 8.230 nan 0.000 0.922 107 G N -1.035 107.593 108.800 -0.288 0.000 2.148 107 G HA2 -0.292 3.671 3.960 0.005 0.000 0.254 107 G HA3 -0.292 3.671 3.960 0.005 0.000 0.254 107 G C 0.530 175.146 174.900 -0.473 0.000 0.981 107 G CA 0.748 45.656 45.100 -0.319 0.000 0.670 107 G HN 1.030 nan 8.290 nan 0.000 0.528 108 V N -2.757 116.794 119.914 -0.605 0.000 3.548 108 V HA 0.643 4.766 4.120 0.005 0.000 0.279 108 V C 0.947 176.616 176.094 -0.708 0.000 1.446 108 V CA 1.258 63.022 62.300 -0.893 0.000 1.023 108 V CB 0.341 31.254 31.823 -1.517 0.000 0.820 108 V HN 1.426 nan 8.190 nan 0.000 0.438 109 S N 1.128 116.557 115.700 -0.451 0.000 2.709 109 S HA 0.679 5.152 4.470 0.005 0.000 0.302 109 S C -0.564 173.946 174.600 -0.151 0.000 1.127 109 S CA -0.002 58.056 58.200 -0.237 0.000 0.905 109 S CB 2.219 65.318 63.200 -0.168 0.000 1.151 109 S HN 0.542 nan 8.310 nan 0.000 0.510 110 D N 0.081 120.437 120.400 -0.074 0.000 2.469 110 D HA 0.310 4.953 4.640 0.005 0.000 0.278 110 D C 1.165 177.468 176.300 0.005 0.000 1.231 110 D CA -0.293 53.687 54.000 -0.033 0.000 1.075 110 D CB -0.900 39.897 40.800 -0.007 0.000 1.121 110 D HN 0.432 nan 8.370 nan 0.000 0.571 111 T N -0.881 113.700 114.554 0.045 0.000 2.833 111 T HA -0.097 4.256 4.350 0.005 0.000 0.269 111 T C 1.386 176.208 174.700 0.204 0.000 1.054 111 T CA 1.049 63.215 62.100 0.109 0.000 1.135 111 T CB -0.126 68.785 68.868 0.072 0.000 0.869 111 T HN 0.355 nan 8.240 nan 0.000 0.466 112 K N 0.607 121.098 120.400 0.151 0.000 2.432 112 K HA 0.195 4.518 4.320 0.005 0.000 0.196 112 K C 1.544 178.299 176.600 0.258 0.000 1.038 112 K CA 0.671 57.081 56.287 0.206 0.000 0.986 112 K CB 0.048 32.614 32.500 0.110 0.000 0.782 112 K HN 0.479 nan 8.250 nan 0.000 0.485 113 G N 1.184 110.018 108.800 0.057 0.000 2.140 113 G HA2 -0.200 3.763 3.960 0.005 0.000 0.211 113 G HA3 -0.200 3.763 3.960 0.005 0.000 0.211 113 G C 0.039 174.902 174.900 -0.061 0.000 1.013 113 G CA 0.087 45.047 45.100 -0.232 0.000 0.705 113 G HN 0.550 nan 8.290 nan 0.000 0.508 114 A N -0.769 122.057 122.820 0.011 0.000 2.320 114 A HA 1.105 5.428 4.320 0.005 0.000 0.334 114 A C 0.663 178.310 177.584 0.105 0.000 1.147 114 A CA 0.291 52.363 52.037 0.058 0.000 0.820 114 A CB 1.910 20.934 19.000 0.040 0.000 1.218 114 A HN 2.080 nan 8.150 nan 0.000 0.482 115 G N -0.644 108.277 108.800 0.200 0.000 2.430 115 G HA2 0.455 4.418 3.960 0.005 0.000 0.300 115 G HA3 0.455 4.418 3.960 0.005 0.000 0.300 115 G C -1.637 173.482 174.900 0.365 0.000 1.330 115 G CA -0.628 44.634 45.100 0.270 0.000 0.813 115 G HN 0.989 nan 8.290 nan 0.000 0.487 116 H N -0.068 119.159 119.070 0.262 0.000 2.725 116 H HA 0.620 5.179 4.556 0.005 0.000 0.283 116 H C -0.875 174.634 175.328 0.302 0.000 1.110 116 H CA -0.786 55.362 56.048 0.166 0.000 1.289 116 H CB 0.320 30.128 29.762 0.077 0.000 1.400 116 H HN 0.600 nan 8.280 nan 0.000 0.493 117 F N 1.886 121.814 119.950 -0.037 0.000 2.900 117 F HA 0.503 5.033 4.527 0.004 0.000 0.321 117 F C -2.531 173.229 175.800 -0.066 0.000 1.160 117 F CA -1.051 56.878 58.000 -0.118 0.000 0.890 117 F CB 0.502 39.448 39.000 -0.089 0.000 1.334 117 F HN 0.005 nan 8.300 nan 0.000 0.459 118 V N 0.842 120.699 119.914 -0.095 0.000 2.760 118 V HA 0.966 5.089 4.120 0.005 0.000 0.309 118 V C -0.134 175.978 176.094 0.029 0.000 1.077 118 V CA 0.042 62.252 62.300 -0.150 0.000 0.910 118 V CB 1.273 33.035 31.823 -0.102 0.000 1.008 118 V HN 1.484 nan 8.190 nan 0.000 0.424 119 G N 2.273 111.112 108.800 0.065 0.000 2.550 119 G HA2 0.616 4.579 3.960 0.005 0.000 0.293 119 G HA3 0.616 4.579 3.960 0.005 0.000 0.293 119 G C -2.051 172.924 174.900 0.126 0.000 1.402 119 G CA -0.500 44.679 45.100 0.131 0.000 0.784 119 G HN 0.566 nan 8.290 nan 0.000 0.482 120 V N 1.154 121.161 119.914 0.155 0.000 2.378 120 V HA 0.493 4.615 4.120 0.005 0.000 0.288 120 V C -0.065 175.871 176.094 -0.264 0.000 1.016 120 V CA -0.684 61.613 62.300 -0.004 0.000 0.840 120 V CB 0.967 32.862 31.823 0.119 0.000 0.994 120 V HN 0.937 nan 8.190 nan 0.000 0.431 121 E N 3.897 123.880 120.200 -0.363 0.000 2.222 121 E HA 0.672 5.025 4.350 0.005 0.000 0.272 121 E C -1.585 174.567 176.600 -0.748 0.000 0.982 121 E CA -0.735 55.416 56.400 -0.415 0.000 0.842 121 E CB 1.741 31.356 29.700 -0.140 0.000 1.144 121 E HN 0.410 nan 8.360 nan 0.000 0.397 122 F N 1.356 121.247 119.950 -0.098 0.000 2.564 122 F HA 0.224 4.754 4.527 0.004 0.000 0.361 122 F C -0.330 175.476 175.800 0.010 0.000 1.161 122 F CA -1.002 56.902 58.000 -0.160 0.000 1.198 122 F CB 0.937 39.770 39.000 -0.278 0.000 1.424 122 F HN 0.431 nan 8.300 nan 0.000 0.517 123 D N 1.524 121.909 120.400 -0.024 0.000 2.317 123 D HA 0.112 4.755 4.640 0.005 0.000 0.252 123 D C 1.023 177.338 176.300 0.025 0.000 1.174 123 D CA 0.255 54.204 54.000 -0.085 0.000 0.866 123 D CB 1.386 41.949 40.800 -0.396 0.000 1.127 123 D HN 0.516 nan 8.370 nan 0.000 0.467 124 T N 1.070 115.735 114.554 0.185 0.000 3.134 124 T HA 0.155 4.508 4.350 0.005 0.000 0.260 124 T C 0.007 174.864 174.700 0.261 0.000 1.027 124 T CA -0.417 61.815 62.100 0.219 0.000 0.913 124 T CB -0.272 68.735 68.868 0.232 0.000 1.046 124 T HN 0.336 nan 8.240 nan 0.000 0.553 125 Y N 0.835 121.219 120.300 0.140 0.000 2.441 125 Y HA 0.548 5.100 4.550 0.005 0.000 0.334 125 Y C -0.788 175.229 175.900 0.195 0.000 1.061 125 Y CA -1.290 56.898 58.100 0.148 0.000 1.032 125 Y CB 2.210 40.745 38.460 0.125 0.000 1.266 125 Y HN 0.022 nan 8.280 nan 0.000 0.441 126 S N 4.704 120.067 115.700 -0.562 0.000 2.485 126 S HA 0.297 4.769 4.470 0.005 0.000 0.312 126 S C -1.034 173.428 174.600 -0.229 0.000 1.102 126 S CA -0.457 57.586 58.200 -0.261 0.000 1.066 126 S CB -0.939 62.129 63.200 -0.220 0.000 1.102 126 S HN 0.664 nan 8.310 nan 0.000 0.519 127 N N 2.982 121.741 118.700 0.098 0.000 2.469 127 N HA 0.135 4.878 4.740 0.005 0.000 0.239 127 N C 1.167 176.683 175.510 0.009 0.000 1.053 127 N CA -0.288 52.843 53.050 0.134 0.000 0.937 127 N CB 1.305 39.944 38.487 0.254 0.000 1.163 127 N HN 0.607 nan 8.380 nan 0.000 0.509 128 S N 1.459 117.137 115.700 -0.036 0.000 2.419 128 S HA -0.250 4.223 4.470 0.005 0.000 0.235 128 S C 1.569 176.114 174.600 -0.092 0.000 1.019 128 S CA 0.857 59.028 58.200 -0.049 0.000 0.982 128 S CB -0.200 62.975 63.200 -0.042 0.000 0.789 128 S HN 0.705 nan 8.310 nan 0.000 0.490 129 E N 0.579 120.646 120.200 -0.221 0.000 2.338 129 E HA -0.168 4.185 4.350 0.005 0.000 0.197 129 E C 0.415 176.832 176.600 -0.304 0.000 1.007 129 E CA 0.921 57.120 56.400 -0.336 0.000 0.849 129 E CB -0.476 28.910 29.700 -0.524 0.000 0.774 129 E HN 0.742 nan 8.360 nan 0.000 0.506 130 Y N 0.922 121.250 120.300 0.048 0.000 2.584 130 Y HA 0.294 4.847 4.550 0.005 0.000 0.254 130 Y C 0.073 175.993 175.900 0.032 0.000 1.177 130 Y CA -1.148 56.980 58.100 0.047 0.000 1.216 130 Y CB -0.123 38.379 38.460 0.069 0.000 1.172 130 Y HN -0.088 nan 8.280 nan 0.000 0.529 131 N N 0.862 119.624 118.700 0.103 0.000 2.735 131 N HA -0.202 4.541 4.740 0.005 0.000 0.248 131 N C -0.968 174.559 175.510 0.028 0.000 1.083 131 N CA 0.977 54.056 53.050 0.049 0.000 0.703 131 N CB -0.934 37.579 38.487 0.044 0.000 1.005 131 N HN 0.354 nan 8.380 nan 0.000 0.550 132 D N 0.739 121.167 120.400 0.047 0.000 2.399 132 D HA 0.209 4.852 4.640 0.005 0.000 0.241 132 D C -1.774 174.449 176.300 -0.129 0.000 1.133 132 D CA -0.701 53.289 54.000 -0.016 0.000 0.890 132 D CB 0.508 41.374 40.800 0.111 0.000 1.201 132 D HN 0.127 nan 8.370 nan 0.000 0.432 133 P HA 0.105 nan 4.420 nan 0.000 0.272 133 P C -1.873 175.359 177.300 -0.113 0.000 1.230 133 P CA -0.887 62.074 63.100 -0.232 0.000 0.788 133 P CB 0.255 31.738 31.700 -0.363 0.000 0.949 134 P HA -0.046 nan 4.420 nan 0.000 0.242 134 P C 0.046 177.358 177.300 0.020 0.000 1.197 134 P CA 1.024 64.111 63.100 -0.022 0.000 0.765 134 P CB -0.013 31.677 31.700 -0.018 0.000 0.936 135 T N -4.017 110.584 114.554 0.078 0.000 2.858 135 T HA 0.391 4.744 4.350 0.005 0.000 0.285 135 T C -0.368 174.519 174.700 0.311 0.000 1.052 135 T CA -0.855 61.328 62.100 0.138 0.000 1.009 135 T CB 0.942 69.881 68.868 0.119 0.000 1.241 135 T HN -0.302 nan 8.240 nan 0.000 0.542 136 D N 1.729 122.282 120.400 0.254 0.000 2.400 136 D HA 0.349 4.991 4.640 0.005 0.000 0.238 136 D C 0.294 176.878 176.300 0.475 0.000 1.157 136 D CA 0.670 54.849 54.000 0.299 0.000 0.889 136 D CB 0.190 41.089 40.800 0.165 0.000 1.199 136 D HN 0.823 nan 8.370 nan 0.000 0.436 137 H N -2.853 116.473 119.070 0.426 0.000 3.003 137 H HA 0.457 5.016 4.556 0.005 0.000 0.327 137 H C -1.589 173.901 175.328 0.269 0.000 1.353 137 H CA -0.937 55.327 56.048 0.359 0.000 1.142 137 H CB -0.062 29.817 29.762 0.196 0.000 1.864 137 H HN 0.083 nan 8.280 nan 0.000 0.529 138 V N 0.600 120.630 119.914 0.193 0.000 2.483 138 V HA 0.704 4.827 4.120 0.005 0.000 0.295 138 V C 0.561 176.678 176.094 0.038 0.000 1.035 138 V CA 0.114 62.371 62.300 -0.071 0.000 0.896 138 V CB 1.394 33.129 31.823 -0.147 0.000 0.986 138 V HN 1.043 nan 8.190 nan 0.000 0.447 139 G N 3.819 112.597 108.800 -0.037 0.000 2.659 139 G HA2 0.702 4.665 3.960 0.005 0.000 0.296 139 G HA3 0.702 4.665 3.960 0.005 0.000 0.296 139 G C -1.287 173.604 174.900 -0.015 0.000 1.369 139 G CA -0.652 44.472 45.100 0.040 0.000 0.937 139 G HN 0.499 nan 8.290 nan 0.000 0.485 140 I N 1.982 122.562 120.570 0.016 0.000 2.312 140 I HA 0.262 4.435 4.170 0.005 0.000 0.290 140 I C -0.979 175.138 176.117 0.001 0.000 1.008 140 I CA -0.599 60.712 61.300 0.019 0.000 1.226 140 I CB 1.528 39.550 38.000 0.036 0.000 1.371 140 I HN 0.278 nan 8.210 nan 0.000 0.468 141 D N 6.403 126.794 120.400 -0.015 0.000 2.217 141 D HA 0.389 5.032 4.640 0.005 0.000 0.243 141 D C -0.392 175.769 176.300 -0.230 0.000 1.054 141 D CA -0.232 53.718 54.000 -0.084 0.000 0.838 141 D CB 2.971 43.769 40.800 -0.003 0.000 1.162 141 D HN 0.076 nan 8.370 nan 0.000 0.472 142 V N 3.780 123.533 119.914 -0.268 0.000 2.357 142 V HA 0.185 4.308 4.120 0.005 0.000 0.281 142 V C 0.174 176.032 176.094 -0.393 0.000 1.015 142 V CA -0.838 61.279 62.300 -0.305 0.000 0.827 142 V CB 0.735 32.473 31.823 -0.142 0.000 1.018 142 V HN 0.535 nan 8.190 nan 0.000 0.432 143 N N 1.949 120.234 118.700 -0.692 0.000 2.708 143 N HA -0.184 4.559 4.740 0.005 0.000 0.251 143 N C -0.025 175.301 175.510 -0.307 0.000 1.123 143 N CA 1.616 54.364 53.050 -0.503 0.000 0.739 143 N CB -0.683 37.705 38.487 -0.164 0.000 1.113 143 N HN 0.912 nan 8.380 nan 0.000 0.561 144 S N -1.912 113.557 115.700 -0.385 0.000 2.614 144 S HA 0.364 4.837 4.470 0.005 0.000 0.280 144 S C 0.326 174.942 174.600 0.026 0.000 1.111 144 S CA -0.194 57.979 58.200 -0.044 0.000 0.847 144 S CB 0.849 64.021 63.200 -0.047 0.000 1.079 144 S HN 0.371 nan 8.310 nan 0.000 0.452 145 V N 0.112 120.036 119.914 0.016 0.000 3.633 145 V HA 0.419 4.542 4.120 0.005 0.000 0.283 145 V C 0.443 176.536 176.094 -0.002 0.000 1.305 145 V CA 0.695 62.978 62.300 -0.029 0.000 1.153 145 V CB -0.355 31.332 31.823 -0.226 0.000 0.950 145 V HN 0.728 nan 8.190 nan 0.000 0.432 146 D N 1.937 122.350 120.400 0.021 0.000 2.500 146 D HA 0.218 4.861 4.640 0.005 0.000 0.219 146 D C 0.237 176.558 176.300 0.035 0.000 1.137 146 D CA 0.181 54.223 54.000 0.071 0.000 0.946 146 D CB 0.599 41.447 40.800 0.079 0.000 1.022 146 D HN 0.399 nan 8.370 nan 0.000 0.518 147 S N 1.635 117.363 115.700 0.047 0.000 2.573 147 S HA -0.041 4.431 4.470 0.005 0.000 0.297 147 S C 1.840 176.448 174.600 0.014 0.000 1.280 147 S CA -0.613 57.606 58.200 0.031 0.000 1.061 147 S CB 1.509 64.746 63.200 0.062 0.000 0.812 147 S HN 0.356 nan 8.310 nan 0.000 0.500 148 V N 2.731 122.645 119.914 0.000 0.000 2.515 148 V HA 0.002 4.125 4.120 0.005 0.000 0.250 148 V C 0.988 177.087 176.094 0.009 0.000 1.058 148 V CA 1.549 63.847 62.300 -0.002 0.000 1.064 148 V CB -0.458 31.360 31.823 -0.010 0.000 0.675 148 V HN 0.801 nan 8.190 nan 0.000 0.461 149 K N -0.066 120.344 120.400 0.018 0.000 2.557 149 K HA 0.434 4.757 4.320 0.005 0.000 0.257 149 K C -1.025 175.599 176.600 0.040 0.000 0.933 149 K CA -0.258 56.043 56.287 0.025 0.000 0.820 149 K CB 2.185 34.701 32.500 0.026 0.000 1.330 149 K HN 0.218 nan 8.250 nan 0.000 0.432 150 T N -1.057 113.522 114.554 0.043 0.000 2.901 150 T HA 0.657 5.010 4.350 0.005 0.000 0.293 150 T C -1.313 173.437 174.700 0.083 0.000 1.084 150 T CA -0.817 61.329 62.100 0.077 0.000 1.008 150 T CB 1.825 70.724 68.868 0.051 0.000 1.170 150 T HN 0.289 nan 8.240 nan 0.000 0.509 151 V N 2.382 122.376 119.914 0.133 0.000 2.686 151 V HA 0.629 4.752 4.120 0.005 0.000 0.306 151 V C -2.653 173.575 176.094 0.224 0.000 1.065 151 V CA -2.452 59.932 62.300 0.140 0.000 0.894 151 V CB 2.387 34.280 31.823 0.117 0.000 1.004 151 V HN 0.925 nan 8.190 nan 0.000 0.424 152 P HA 0.197 nan 4.420 nan 0.000 0.269 152 P C -1.338 176.184 177.300 0.370 0.000 1.209 152 P CA 0.307 63.565 63.100 0.263 0.000 0.776 152 P CB 0.632 32.433 31.700 0.168 0.000 0.876 153 W N 2.692 124.084 121.300 0.153 0.000 3.003 153 W HA 0.510 5.174 4.660 0.006 0.000 0.362 153 W C -1.871 174.720 176.519 0.119 0.000 1.213 153 W CA -0.473 56.956 57.345 0.140 0.000 1.157 153 W CB 1.340 30.910 29.460 0.183 0.000 1.493 153 W HN 0.265 nan 8.180 nan 0.000 0.589 154 N N 1.532 119.846 118.700 -0.644 0.000 2.500 154 N HA 0.302 5.045 4.740 0.005 0.000 0.291 154 N C -1.966 172.857 175.510 -1.145 0.000 1.092 154 N CA -0.286 52.389 53.050 -0.624 0.000 0.890 154 N CB 2.073 40.375 38.487 -0.308 0.000 1.466 154 N HN 0.334 nan 8.380 nan 0.000 0.507 155 S N 2.898 118.054 115.700 -0.908 0.000 2.439 155 S HA 0.392 4.865 4.470 0.005 0.000 0.282 155 S C -0.547 173.852 174.600 -0.335 0.000 1.170 155 S CA -0.472 57.282 58.200 -0.744 0.000 1.054 155 S CB -0.075 62.913 63.200 -0.353 0.000 0.956 155 S HN 0.330 nan 8.310 nan 0.000 0.490 156 V N 5.452 125.207 119.914 -0.266 0.000 2.383 156 V HA 0.320 4.443 4.120 0.005 0.000 0.275 156 V C 0.735 176.784 176.094 -0.074 0.000 1.036 156 V CA -0.694 61.520 62.300 -0.143 0.000 0.889 156 V CB 1.283 33.029 31.823 -0.128 0.000 0.985 156 V HN 0.903 nan 8.190 nan 0.000 0.459 157 S N 4.150 119.820 115.700 -0.049 0.000 2.544 157 S HA 0.365 4.838 4.470 0.005 0.000 0.290 157 S C 1.372 175.961 174.600 -0.018 0.000 1.276 157 S CA 0.830 59.017 58.200 -0.022 0.000 1.075 157 S CB -0.081 63.109 63.200 -0.017 0.000 0.849 157 S HN 1.831 nan 8.310 nan 0.000 0.494 158 G N 2.898 111.695 108.800 -0.006 0.000 2.162 158 G HA2 -0.152 3.811 3.960 0.005 0.000 0.260 158 G HA3 -0.152 3.811 3.960 0.005 0.000 0.260 158 G C 0.163 175.053 174.900 -0.016 0.000 0.976 158 G CA 0.168 45.264 45.100 -0.006 0.000 0.655 158 G HN 1.354 nan 8.290 nan 0.000 0.533 159 A N -0.256 122.547 122.820 -0.028 0.000 2.309 159 A HA 0.751 5.074 4.320 0.005 0.000 0.298 159 A C 0.342 177.881 177.584 -0.076 0.000 1.165 159 A CA -0.155 51.852 52.037 -0.051 0.000 0.821 159 A CB 1.505 20.465 19.000 -0.066 0.000 1.102 159 A HN 1.062 nan 8.150 nan 0.000 0.500 160 V N 3.696 123.555 119.914 -0.092 0.000 2.408 160 V HA 0.247 4.370 4.120 0.005 0.000 0.267 160 V C 0.076 176.028 176.094 -0.237 0.000 1.047 160 V CA -0.150 62.064 62.300 -0.144 0.000 0.937 160 V CB 0.894 32.661 31.823 -0.094 0.000 0.999 160 V HN 0.594 nan 8.190 nan 0.000 0.472 161 V N 6.073 125.706 119.914 -0.468 0.000 2.472 161 V HA 0.464 4.587 4.120 0.005 0.000 0.290 161 V C 0.071 175.786 176.094 -0.632 0.000 1.037 161 V CA -0.923 61.019 62.300 -0.595 0.000 0.908 161 V CB 1.713 32.960 31.823 -0.959 0.000 0.985 161 V HN 0.810 nan 8.190 nan 0.000 0.454 162 K N 3.033 123.190 120.400 -0.404 0.000 2.221 162 K HA 0.814 5.137 4.320 0.005 0.000 0.258 162 K C -1.411 174.977 176.600 -0.354 0.000 0.944 162 K CA -0.639 55.447 56.287 -0.336 0.000 0.823 162 K CB 2.374 34.763 32.500 -0.184 0.000 1.113 162 K HN 0.437 nan 8.250 nan 0.000 0.431 163 V N 1.526 121.161 119.914 -0.466 0.000 2.876 163 V HA 0.470 4.593 4.120 0.005 0.000 0.312 163 V C -0.637 175.296 176.094 -0.267 0.000 1.085 163 V CA -0.764 61.281 62.300 -0.426 0.000 0.945 163 V CB 2.319 33.702 31.823 -0.732 0.000 1.017 163 V HN 0.808 nan 8.190 nan 0.000 0.428 164 T N 2.835 117.337 114.554 -0.085 0.000 2.881 164 T HA 0.686 5.039 4.350 0.005 0.000 0.290 164 T C -0.893 173.854 174.700 0.079 0.000 1.000 164 T CA -0.447 61.661 62.100 0.012 0.000 0.978 164 T CB 1.801 70.671 68.868 0.003 0.000 0.997 164 T HN 0.396 nan 8.240 nan 0.000 0.443 165 V N 4.361 124.361 119.914 0.144 0.000 2.588 165 V HA 0.616 4.739 4.120 0.005 0.000 0.304 165 V C -0.667 175.509 176.094 0.136 0.000 1.042 165 V CA -0.805 61.611 62.300 0.192 0.000 0.877 165 V CB 1.821 33.847 31.823 0.338 0.000 0.996 165 V HN 0.799 nan 8.190 nan 0.000 0.425 166 I N 4.383 124.980 120.570 0.045 0.000 2.498 166 I HA 0.440 4.613 4.170 0.005 0.000 0.290 166 I C -1.589 174.431 176.117 -0.161 0.000 1.032 166 I CA -0.768 60.490 61.300 -0.070 0.000 1.073 166 I CB 2.170 40.132 38.000 -0.062 0.000 1.251 166 I HN 0.655 nan 8.210 nan 0.000 0.426 167 Y N 5.184 125.154 120.300 -0.550 0.000 2.326 167 Y HA 0.388 4.940 4.550 0.004 0.000 0.331 167 Y C -0.747 174.950 175.900 -0.337 0.000 0.962 167 Y CA -0.816 56.950 58.100 -0.557 0.000 1.167 167 Y CB 1.314 39.105 38.460 -1.116 0.000 1.148 167 Y HN 0.547 nan 8.280 nan 0.000 0.463 168 D N 3.304 123.294 120.400 -0.683 0.000 2.317 168 D HA 0.162 4.805 4.640 0.005 0.000 0.234 168 D C 0.932 176.865 176.300 -0.612 0.000 1.112 168 D CA 0.250 53.969 54.000 -0.468 0.000 0.840 168 D CB 1.372 41.991 40.800 -0.302 0.000 1.078 168 D HN 0.605 nan 8.370 nan 0.000 0.486 169 S N 2.245 117.766 115.700 -0.300 0.000 2.365 169 S HA -0.260 4.213 4.470 0.005 0.000 0.225 169 S C 1.806 176.332 174.600 -0.123 0.000 1.039 169 S CA 1.407 59.539 58.200 -0.114 0.000 1.033 169 S CB -0.541 62.701 63.200 0.069 0.000 0.887 169 S HN 0.434 nan 8.310 nan 0.000 0.447 170 S N 2.309 117.941 115.700 -0.112 0.000 2.351 170 S HA -0.126 4.347 4.470 0.005 0.000 0.220 170 S C 2.278 176.817 174.600 -0.102 0.000 1.035 170 S CA 1.870 60.021 58.200 -0.082 0.000 1.031 170 S CB -1.351 61.806 63.200 -0.071 0.000 0.928 170 S HN 0.938 nan 8.310 nan 0.000 0.433 171 T N -0.877 113.589 114.554 -0.147 0.000 3.100 171 T HA 0.240 4.593 4.350 0.005 0.000 0.253 171 T C 0.399 174.998 174.700 -0.168 0.000 1.118 171 T CA 0.099 62.119 62.100 -0.134 0.000 1.058 171 T CB -0.532 68.260 68.868 -0.127 0.000 0.953 171 T HN 0.399 nan 8.240 nan 0.000 0.515 172 K N 1.291 121.526 120.400 -0.274 0.000 3.035 172 K HA -0.131 4.192 4.320 0.005 0.000 0.262 172 K C -0.696 175.734 176.600 -0.283 0.000 1.024 172 K CA 0.646 56.749 56.287 -0.305 0.000 0.748 172 K CB -2.403 30.082 32.500 -0.024 0.000 1.247 172 K HN 0.469 nan 8.250 nan 0.000 0.482 173 T N 1.162 115.477 114.554 -0.399 0.000 2.795 173 T HA 0.439 4.792 4.350 0.005 0.000 0.282 173 T C -0.322 174.265 174.700 -0.189 0.000 0.980 173 T CA -0.734 61.244 62.100 -0.204 0.000 1.012 173 T CB 1.349 70.126 68.868 -0.152 0.000 0.936 173 T HN 0.203 nan 8.240 nan 0.000 0.457 174 L N 4.447 125.697 121.223 0.045 0.000 2.276 174 L HA 0.556 4.899 4.340 0.005 0.000 0.286 174 L C -0.198 176.725 176.870 0.088 0.000 1.024 174 L CA -0.128 54.809 54.840 0.160 0.000 0.826 174 L CB 0.666 42.902 42.059 0.296 0.000 1.211 174 L HN 0.685 nan 8.230 nan 0.000 0.422 175 S N 3.898 119.630 115.700 0.053 0.000 2.482 175 S HA 0.860 5.333 4.470 0.005 0.000 0.303 175 S C -0.611 174.037 174.600 0.080 0.000 1.091 175 S CA -0.830 57.401 58.200 0.051 0.000 1.057 175 S CB 1.847 65.056 63.200 0.014 0.000 1.031 175 S HN 0.333 nan 8.310 nan 0.000 0.485 176 V N 1.422 121.389 119.914 0.088 0.000 2.555 176 V HA 0.843 4.966 4.120 0.005 0.000 0.302 176 V C -0.108 176.029 176.094 0.072 0.000 1.038 176 V CA -0.730 61.633 62.300 0.106 0.000 0.887 176 V CB 1.524 33.428 31.823 0.135 0.000 0.991 176 V HN 1.173 nan 8.190 nan 0.000 0.434 177 A N 4.393 127.247 122.820 0.056 0.000 2.332 177 A HA 0.810 5.133 4.320 0.005 0.000 0.300 177 A C -0.938 176.652 177.584 0.010 0.000 1.153 177 A CA -0.484 51.572 52.037 0.032 0.000 0.764 177 A CB 1.361 20.371 19.000 0.017 0.000 1.174 177 A HN 0.661 nan 8.150 nan 0.000 0.467 178 V N 2.584 122.509 119.914 0.017 0.000 2.370 178 V HA 0.416 4.539 4.120 0.005 0.000 0.283 178 V C 0.182 176.286 176.094 0.017 0.000 1.023 178 V CA -0.289 62.001 62.300 -0.016 0.000 0.857 178 V CB 1.517 33.324 31.823 -0.027 0.000 0.985 178 V HN 0.839 nan 8.190 nan 0.000 0.443 179 T N 5.019 119.554 114.554 -0.032 0.000 2.811 179 T HA 0.284 4.637 4.350 0.005 0.000 0.309 179 T C 0.349 175.047 174.700 -0.003 0.000 1.005 179 T CA -0.329 61.764 62.100 -0.011 0.000 0.955 179 T CB 0.021 68.863 68.868 -0.043 0.000 0.970 179 T HN 0.574 nan 8.240 nan 0.000 0.496 180 N N 1.903 120.642 118.700 0.064 0.000 2.288 180 N HA 0.035 4.778 4.740 0.005 0.000 0.237 180 N C 1.276 176.781 175.510 -0.007 0.000 1.311 180 N CA -0.514 52.572 53.050 0.061 0.000 0.909 180 N CB 0.476 39.014 38.487 0.086 0.000 1.167 180 N HN 0.585 nan 8.380 nan 0.000 0.476 181 D N -0.400 119.982 120.400 -0.030 0.000 2.144 181 D HA -0.135 4.508 4.640 0.005 0.000 0.200 181 D C 0.982 177.265 176.300 -0.029 0.000 0.978 181 D CA 1.283 55.257 54.000 -0.043 0.000 0.833 181 D CB -0.179 40.589 40.800 -0.055 0.000 0.961 181 D HN 0.744 nan 8.370 nan 0.000 0.470 182 N N -1.681 117.006 118.700 -0.022 0.000 2.515 182 N HA 0.075 4.818 4.740 0.005 0.000 0.191 182 N C 1.348 176.855 175.510 -0.006 0.000 1.182 182 N CA 0.648 53.689 53.050 -0.015 0.000 0.879 182 N CB 0.450 38.928 38.487 -0.016 0.000 0.984 182 N HN 0.220 nan 8.380 nan 0.000 0.453 183 G N 0.053 108.851 108.800 -0.004 0.000 2.268 183 G HA2 -0.273 3.690 3.960 0.005 0.000 0.240 183 G HA3 -0.273 3.690 3.960 0.005 0.000 0.240 183 G C -0.495 174.412 174.900 0.012 0.000 1.010 183 G CA 0.157 45.257 45.100 0.000 0.000 0.618 183 G HN 0.468 nan 8.290 nan 0.000 0.516 184 D N 1.438 121.851 120.400 0.023 0.000 2.424 184 D HA 0.484 5.126 4.640 0.005 0.000 0.244 184 D C 1.163 177.498 176.300 0.058 0.000 1.134 184 D CA 0.510 54.533 54.000 0.039 0.000 0.881 184 D CB 0.834 41.661 40.800 0.046 0.000 1.191 184 D HN 0.847 nan 8.370 nan 0.000 0.445 185 I N -1.798 118.807 120.570 0.058 0.000 2.607 185 I HA 0.585 4.758 4.170 0.005 0.000 0.305 185 I C -0.283 175.890 176.117 0.093 0.000 0.995 185 I CA -0.585 60.755 61.300 0.067 0.000 1.148 185 I CB 2.046 40.071 38.000 0.040 0.000 1.323 185 I HN -0.029 nan 8.210 nan 0.000 0.461 186 T N 2.907 117.527 114.554 0.111 0.000 2.861 186 T HA 0.641 4.994 4.350 0.005 0.000 0.287 186 T C -0.270 174.480 174.700 0.083 0.000 1.003 186 T CA -0.570 61.605 62.100 0.126 0.000 0.977 186 T CB 1.776 70.766 68.868 0.203 0.000 0.996 186 T HN 0.921 nan 8.240 nan 0.000 0.448 187 T N 0.393 114.992 114.554 0.074 0.000 2.906 187 T HA 0.860 5.213 4.350 0.005 0.000 0.295 187 T C -0.831 173.904 174.700 0.059 0.000 1.075 187 T CA -0.883 61.252 62.100 0.059 0.000 1.005 187 T CB 1.720 70.615 68.868 0.045 0.000 1.136 187 T HN 0.681 nan 8.240 nan 0.000 0.498 188 I N 0.365 120.968 120.570 0.054 0.000 2.787 188 I HA 0.696 4.869 4.170 0.005 0.000 0.294 188 I C -1.795 174.352 176.117 0.051 0.000 1.365 188 I CA -0.845 60.486 61.300 0.052 0.000 1.029 188 I CB 1.716 39.747 38.000 0.052 0.000 1.313 188 I HN 1.220 nan 8.210 nan 0.000 0.431 189 A N 5.129 127.975 122.820 0.043 0.000 2.539 189 A HA 0.879 5.202 4.320 0.005 0.000 0.296 189 A C -1.509 176.097 177.584 0.037 0.000 1.073 189 A CA -0.434 51.627 52.037 0.040 0.000 0.700 189 A CB 2.116 21.129 19.000 0.022 0.000 1.296 189 A HN 0.629 nan 8.150 nan 0.000 0.405 190 Q N 0.270 120.096 119.800 0.044 0.000 2.426 190 Q HA 0.515 4.858 4.340 0.005 0.000 0.278 190 Q C -2.145 173.883 176.000 0.047 0.000 1.007 190 Q CA -0.415 55.412 55.803 0.040 0.000 0.850 190 Q CB 2.030 30.796 28.738 0.047 0.000 1.427 190 Q HN 0.806 nan 8.270 nan 0.000 0.391 191 V N 3.548 123.480 119.914 0.031 0.000 2.408 191 V HA 0.559 4.682 4.120 0.005 0.000 0.267 191 V C -0.569 175.563 176.094 0.062 0.000 1.047 191 V CA -0.229 62.090 62.300 0.031 0.000 0.937 191 V CB 1.066 32.892 31.823 0.004 0.000 0.999 191 V HN 0.607 nan 8.190 nan 0.000 0.472 192 V N 4.049 124.040 119.914 0.128 0.000 2.577 192 V HA 0.371 4.494 4.120 0.005 0.000 0.303 192 V C -0.485 175.719 176.094 0.185 0.000 1.042 192 V CA -0.763 61.618 62.300 0.135 0.000 0.872 192 V CB 2.158 34.069 31.823 0.147 0.000 0.998 192 V HN 0.798 nan 8.190 nan 0.000 0.423 193 D N 4.026 124.480 120.400 0.090 0.000 2.468 193 D HA 0.317 4.960 4.640 0.005 0.000 0.218 193 D C 1.145 177.459 176.300 0.023 0.000 1.155 193 D CA -0.081 53.959 54.000 0.066 0.000 0.924 193 D CB 0.979 41.777 40.800 -0.004 0.000 1.029 193 D HN 0.458 nan 8.370 nan 0.000 0.515 194 L N 2.790 124.044 121.223 0.051 0.000 2.079 194 L HA -0.170 4.172 4.340 0.005 0.000 0.210 194 L C 2.399 179.233 176.870 -0.060 0.000 1.081 194 L CA 0.978 55.813 54.840 -0.008 0.000 0.752 194 L CB -0.298 41.739 42.059 -0.037 0.000 0.896 194 L HN 0.379 nan 8.230 nan 0.000 0.433 195 K N 0.414 120.668 120.400 -0.243 0.000 2.209 195 K HA -0.165 4.158 4.320 0.005 0.000 0.204 195 K C 1.906 178.200 176.600 -0.511 0.000 1.048 195 K CA 1.326 57.139 56.287 -0.790 0.000 0.940 195 K CB 0.061 32.005 32.500 -0.927 0.000 0.729 195 K HN 0.311 nan 8.250 nan 0.000 0.451 196 A N 0.315 122.993 122.820 -0.237 0.000 2.095 196 A HA 0.042 4.365 4.320 0.005 0.000 0.212 196 A C 1.553 179.119 177.584 -0.029 0.000 1.162 196 A CA 0.437 52.395 52.037 -0.132 0.000 0.753 196 A CB 0.158 19.098 19.000 -0.101 0.000 0.840 196 A HN 0.082 nan 8.150 nan 0.000 0.468 197 K N -0.792 119.613 120.400 0.007 0.000 2.335 197 K HA 0.379 4.702 4.320 0.005 0.000 0.195 197 K C 0.178 176.909 176.600 0.218 0.000 1.058 197 K CA 0.382 56.715 56.287 0.076 0.000 0.988 197 K CB 0.077 32.594 32.500 0.028 0.000 0.880 197 K HN 0.411 nan 8.250 nan 0.000 0.513 198 L N 1.935 123.273 121.223 0.190 0.000 2.301 198 L HA 0.414 4.757 4.340 0.005 0.000 0.264 198 L C -2.327 174.783 176.870 0.400 0.000 1.016 198 L CA -2.275 52.701 54.840 0.228 0.000 0.821 198 L CB 2.070 44.166 42.059 0.063 0.000 1.346 198 L HN -0.124 nan 8.230 nan 0.000 0.429 199 P HA 0.150 nan 4.420 nan 0.000 0.279 199 P C -0.149 177.158 177.300 0.011 0.000 1.282 199 P CA -0.350 62.891 63.100 0.235 0.000 0.788 199 P CB 0.909 32.664 31.700 0.092 0.000 1.139 200 E N -0.292 119.614 120.200 -0.491 0.000 2.085 200 E HA -0.145 4.208 4.350 0.005 0.000 0.194 200 E C 0.404 176.767 176.600 -0.396 0.000 0.994 200 E CA 1.233 57.057 56.400 -0.960 0.000 0.801 200 E CB -0.013 29.136 29.700 -0.917 0.000 0.743 200 E HN 0.341 nan 8.360 nan 0.000 0.453 201 R N 0.432 120.799 120.500 -0.222 0.000 2.387 201 R HA 0.341 4.684 4.340 0.005 0.000 0.314 201 R C -0.565 175.676 176.300 -0.099 0.000 0.958 201 R CA -0.472 55.556 56.100 -0.120 0.000 0.846 201 R CB 1.985 32.227 30.300 -0.096 0.000 1.147 201 R HN -0.074 nan 8.270 nan 0.000 0.447 202 V N -1.245 118.610 119.914 -0.099 0.000 3.158 202 V HA 0.662 4.785 4.120 0.005 0.000 0.311 202 V C -0.851 175.135 176.094 -0.180 0.000 1.181 202 V CA -1.148 61.042 62.300 -0.183 0.000 1.054 202 V CB 2.459 34.098 31.823 -0.306 0.000 1.085 202 V HN 0.606 nan 8.190 nan 0.000 0.446 203 K N 0.715 120.943 120.400 -0.287 0.000 2.427 203 K HA 0.667 4.990 4.320 0.005 0.000 0.252 203 K C -1.901 174.417 176.600 -0.469 0.000 0.931 203 K CA -0.298 55.859 56.287 -0.218 0.000 0.793 203 K CB 2.290 34.695 32.500 -0.158 0.000 1.211 203 K HN 0.589 nan 8.250 nan 0.000 0.426 204 F N 0.377 120.126 119.950 -0.335 0.000 2.432 204 F HA 0.689 5.218 4.527 0.005 0.000 0.329 204 F C 1.032 176.496 175.800 -0.560 0.000 1.076 204 F CA 0.071 57.757 58.000 -0.524 0.000 1.018 204 F CB 2.083 40.908 39.000 -0.292 0.000 1.201 204 F HN 0.677 nan 8.300 nan 0.000 0.489 205 G N 0.685 108.912 108.800 -0.955 0.000 2.340 205 G HA2 0.509 4.472 3.960 0.005 0.000 0.299 205 G HA3 0.509 4.472 3.960 0.005 0.000 0.299 205 G C -2.213 171.908 174.900 -1.299 0.000 1.291 205 G CA -0.815 43.672 45.100 -1.022 0.000 0.841 205 G HN 0.285 nan 8.290 nan 0.000 0.500 206 F N -0.102 119.614 119.950 -0.390 0.000 2.579 206 F HA 0.875 5.405 4.527 0.005 0.000 0.324 206 F C 0.534 176.378 175.800 0.074 0.000 1.058 206 F CA -0.752 57.158 58.000 -0.149 0.000 0.944 206 F CB 2.648 41.468 39.000 -0.299 0.000 1.245 206 F HN 0.578 nan 8.300 nan 0.000 0.477 207 S N 0.762 116.586 115.700 0.207 0.000 2.533 207 S HA 0.902 5.375 4.470 0.005 0.000 0.271 207 S C -1.583 172.929 174.600 -0.146 0.000 1.143 207 S CA -0.252 57.931 58.200 -0.027 0.000 0.891 207 S CB 1.363 64.410 63.200 -0.254 0.000 1.105 207 S HN 1.150 nan 8.310 nan 0.000 0.468 208 A N 2.043 124.726 122.820 -0.228 0.000 2.594 208 A HA 0.984 5.307 4.320 0.005 0.000 0.291 208 A C -0.548 176.837 177.584 -0.332 0.000 1.105 208 A CA -0.268 51.529 52.037 -0.400 0.000 0.694 208 A CB 1.497 20.104 19.000 -0.655 0.000 1.291 208 A HN 1.879 nan 8.150 nan 0.000 0.410 209 S N -0.925 114.567 115.700 -0.347 0.000 2.615 209 S HA 0.922 5.395 4.470 0.005 0.000 0.269 209 S C -0.205 174.364 174.600 -0.051 0.000 1.161 209 S CA -0.161 57.941 58.200 -0.163 0.000 0.817 209 S CB 1.149 64.266 63.200 -0.138 0.000 1.131 209 S HN 2.292 nan 8.310 nan 0.000 0.467 210 G N -0.045 108.740 108.800 -0.025 0.000 2.866 210 G HA2 0.776 4.739 3.960 0.005 0.000 0.289 210 G HA3 0.776 4.739 3.960 0.005 0.000 0.289 210 G C -0.441 174.430 174.900 -0.047 0.000 1.396 210 G CA -0.143 44.952 45.100 -0.010 0.000 0.848 210 G HN 1.498 nan 8.290 nan 0.000 0.515 211 S N -1.448 114.214 115.700 -0.065 0.000 3.206 211 S HA 0.503 4.975 4.470 0.005 0.000 0.261 211 S C 1.321 175.888 174.600 -0.056 0.000 1.020 211 S CA -0.301 57.864 58.200 -0.060 0.000 1.078 211 S CB 0.512 63.667 63.200 -0.074 0.000 1.301 211 S HN 0.579 nan 8.310 nan 0.000 0.677 212 L N 0.204 121.410 121.223 -0.028 0.000 2.084 212 L HA 0.320 4.663 4.340 0.005 0.000 0.202 212 L C 2.155 179.064 176.870 0.065 0.000 1.074 212 L CA 1.488 56.332 54.840 0.006 0.000 0.757 212 L CB -0.755 41.315 42.059 0.019 0.000 0.918 212 L HN 0.874 nan 8.230 nan 0.000 0.444 213 G N -1.145 107.695 108.800 0.067 0.000 2.887 213 G HA2 0.126 4.089 3.960 0.005 0.000 0.211 213 G HA3 0.126 4.089 3.960 0.005 0.000 0.211 213 G C 0.603 175.598 174.900 0.159 0.000 1.152 213 G CA 0.424 45.618 45.100 0.157 0.000 0.769 213 G HN 0.431 nan 8.290 nan 0.000 0.541 214 G N 0.348 109.156 108.800 0.014 0.000 2.437 214 G HA2 0.649 4.612 3.960 0.005 0.000 0.315 214 G HA3 0.649 4.612 3.960 0.005 0.000 0.315 214 G C -0.620 174.242 174.900 -0.062 0.000 1.210 214 G CA -0.665 44.420 45.100 -0.025 0.000 0.943 214 G HN 0.230 nan 8.290 nan 0.000 0.471 215 R N 1.205 121.667 120.500 -0.064 0.000 2.643 215 R HA 0.589 4.932 4.340 0.005 0.000 0.269 215 R C -0.941 175.303 176.300 -0.093 0.000 1.037 215 R CA -0.892 55.117 56.100 -0.152 0.000 0.894 215 R CB 2.546 32.572 30.300 -0.456 0.000 1.238 215 R HN 0.795 nan 8.270 nan 0.000 0.459 216 Q N 1.345 121.058 119.800 -0.144 0.000 2.702 216 Q HA 0.380 4.723 4.340 0.005 0.000 0.289 216 Q C -1.370 174.429 176.000 -0.335 0.000 0.923 216 Q CA -0.933 54.747 55.803 -0.204 0.000 0.787 216 Q CB 1.174 29.782 28.738 -0.217 0.000 1.476 216 Q HN 0.507 nan 8.270 nan 0.000 0.402 217 I N 2.145 122.569 120.570 -0.243 0.000 2.452 217 I HA 0.184 4.357 4.170 0.005 0.000 0.287 217 I C -0.657 175.306 176.117 -0.256 0.000 1.079 217 I CA -0.095 61.100 61.300 -0.175 0.000 1.387 217 I CB 0.212 38.172 38.000 -0.066 0.000 1.404 217 I HN 0.508 nan 8.210 nan 0.000 0.522 218 H N 6.758 125.834 119.070 0.010 0.000 2.638 218 H HA 0.579 5.138 4.556 0.005 0.000 0.317 218 H C -0.831 174.491 175.328 -0.009 0.000 1.006 218 H CA -0.489 55.562 56.048 0.005 0.000 1.222 218 H CB 1.055 30.801 29.762 -0.027 0.000 1.419 218 H HN 0.395 nan 8.280 nan 0.000 0.489 219 L N 3.966 125.262 121.223 0.121 0.000 2.362 219 L HA 0.474 4.817 4.340 0.005 0.000 0.271 219 L C -0.714 176.181 176.870 0.042 0.000 1.002 219 L CA -1.007 53.871 54.840 0.064 0.000 0.818 219 L CB 1.995 44.099 42.059 0.076 0.000 1.298 219 L HN 0.504 nan 8.230 nan 0.000 0.420 220 I N 2.355 122.888 120.570 -0.061 0.000 2.378 220 I HA 0.360 4.532 4.170 0.005 0.000 0.291 220 I C 0.702 176.879 176.117 0.100 0.000 0.992 220 I CA -0.155 61.069 61.300 -0.127 0.000 1.154 220 I CB 1.701 39.399 38.000 -0.503 0.000 1.315 220 I HN 0.709 nan 8.210 nan 0.000 0.448 221 R N 2.935 123.562 120.500 0.212 0.000 2.167 221 R HA 0.172 4.515 4.340 0.005 0.000 0.201 221 R C 0.238 176.782 176.300 0.406 0.000 1.024 221 R CA 0.394 56.667 56.100 0.288 0.000 1.053 221 R CB 0.375 30.771 30.300 0.159 0.000 0.987 221 R HN 0.767 nan 8.270 nan 0.000 0.493 222 S N -1.459 114.499 115.700 0.430 0.000 2.625 222 S HA 0.545 5.018 4.470 0.005 0.000 0.271 222 S C -2.051 172.964 174.600 0.692 0.000 1.161 222 S CA -0.954 57.501 58.200 0.425 0.000 0.820 222 S CB 2.238 65.587 63.200 0.248 0.000 1.137 222 S HN 0.263 nan 8.310 nan 0.000 0.470 223 W N 1.852 123.434 121.300 0.469 0.000 4.000 223 W HA 0.600 5.264 4.660 0.008 0.000 0.302 223 W C -1.480 175.316 176.519 0.461 0.000 1.206 223 W CA -0.399 57.299 57.345 0.588 0.000 1.286 223 W CB 1.221 31.197 29.460 0.859 0.000 1.234 223 W HN 1.201 nan 8.180 nan 0.000 0.477 224 S N 4.548 120.456 115.700 0.348 0.000 2.536 224 S HA 0.911 5.384 4.470 0.005 0.000 0.298 224 S C -1.429 172.996 174.600 -0.292 0.000 1.083 224 S CA -0.608 57.535 58.200 -0.095 0.000 0.995 224 S CB 2.804 65.986 63.200 -0.031 0.000 1.058 224 S HN 0.662 nan 8.310 nan 0.000 0.488 225 F N 0.411 119.785 119.950 -0.960 0.000 2.641 225 F HA 0.676 5.205 4.527 0.003 0.000 0.308 225 F C -1.460 173.866 175.800 -0.789 0.000 1.105 225 F CA -0.010 57.405 58.000 -0.974 0.000 0.964 225 F CB 2.095 40.045 39.000 -1.751 0.000 1.294 225 F HN 0.762 nan 8.300 nan 0.000 0.442 226 T N 3.126 117.019 114.554 -1.100 0.000 3.237 226 T HA 0.528 4.881 4.350 0.005 0.000 0.319 226 T C -1.467 172.787 174.700 -0.742 0.000 1.037 226 T CA -0.828 60.863 62.100 -0.682 0.000 1.048 226 T CB 1.371 70.022 68.868 -0.363 0.000 1.081 226 T HN 0.712 nan 8.240 nan 0.000 0.455 227 S N 1.668 117.100 115.700 -0.447 0.000 2.542 227 S HA 0.882 5.355 4.470 0.005 0.000 0.293 227 S C -0.813 173.779 174.600 -0.013 0.000 1.089 227 S CA -0.799 57.300 58.200 -0.168 0.000 0.961 227 S CB 2.089 65.294 63.200 0.008 0.000 1.062 227 S HN 0.511 nan 8.310 nan 0.000 0.483 228 T N 2.843 117.424 114.554 0.045 0.000 2.937 228 T HA 0.508 4.861 4.350 0.005 0.000 0.297 228 T C -1.355 173.401 174.700 0.094 0.000 0.991 228 T CA -0.447 61.685 62.100 0.053 0.000 0.990 228 T CB 1.140 70.019 68.868 0.019 0.000 0.991 228 T HN 0.682 nan 8.240 nan 0.000 0.440 229 L N 4.664 125.946 121.223 0.099 0.000 2.287 229 L HA 0.654 4.997 4.340 0.005 0.000 0.287 229 L C -0.778 176.143 176.870 0.084 0.000 1.022 229 L CA -0.638 54.271 54.840 0.115 0.000 0.814 229 L CB 0.644 42.781 42.059 0.130 0.000 1.217 229 L HN 0.638 nan 8.230 nan 0.000 0.420 230 I N 4.363 124.981 120.570 0.080 0.000 2.436 230 I HA 0.137 4.310 4.170 0.005 0.000 0.289 230 I C 0.291 176.447 176.117 0.065 0.000 1.083 230 I CA 0.255 61.591 61.300 0.061 0.000 1.372 230 I CB 0.860 38.891 38.000 0.051 0.000 1.408 230 I HN 0.739 nan 8.210 nan 0.000 0.516 231 T N 1.853 116.439 114.554 0.053 0.000 3.145 231 T HA 0.544 4.896 4.350 0.005 0.000 0.348 231 T C -0.105 174.619 174.700 0.041 0.000 1.299 231 T CA -0.619 61.511 62.100 0.050 0.000 1.037 231 T CB 0.497 69.391 68.868 0.042 0.000 1.122 231 T HN 0.765 nan 8.240 nan 0.000 0.600 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.353 4.350 0.005 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658