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 1v6n_1_H 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 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 2.529 122.755 120.200 0.044 0.000 2.346 2 E HA 0.498 4.848 4.350 -0.000 0.000 0.239 2 E C -0.876 175.763 176.600 0.066 0.000 0.943 2 E CA -0.162 56.269 56.400 0.052 0.000 0.751 2 E CB 0.844 30.578 29.700 0.058 0.000 1.241 2 E HN 0.540 nan 8.360 nan 0.000 0.423 3 T N 2.470 117.057 114.554 0.055 0.000 2.794 3 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 3 T C -0.583 174.161 174.700 0.073 0.000 0.987 3 T CA -0.476 61.658 62.100 0.057 0.000 0.993 3 T CB 1.625 70.506 68.868 0.023 0.000 0.939 3 T HN 0.159 nan 8.240 nan 0.000 0.449 4 V N 3.954 123.935 119.914 0.111 0.000 2.407 4 V HA 0.665 4.785 4.120 -0.000 0.000 0.291 4 V C -0.203 175.986 176.094 0.158 0.000 1.018 4 V CA -0.580 61.809 62.300 0.148 0.000 0.842 4 V CB 1.405 33.350 31.823 0.205 0.000 0.996 4 V HN 1.094 nan 8.190 nan 0.000 0.426 5 S N 5.165 120.926 115.700 0.103 0.000 2.569 5 S HA 0.971 5.441 4.470 -0.000 0.000 0.280 5 S C -0.982 173.646 174.600 0.046 0.000 1.111 5 S CA -0.733 57.468 58.200 0.001 0.000 0.887 5 S CB 2.487 65.626 63.200 -0.102 0.000 1.095 5 S HN 0.912 nan 8.310 nan 0.000 0.476 6 F N -1.011 118.796 119.950 -0.238 0.000 2.693 6 F HA 0.809 5.336 4.527 0.000 0.000 0.309 6 F C -1.455 174.084 175.800 -0.434 0.000 1.129 6 F CA -0.961 56.824 58.000 -0.357 0.000 0.948 6 F CB 1.340 40.085 39.000 -0.424 0.000 1.315 6 F HN 0.660 nan 8.300 nan 0.000 0.447 7 N N 1.430 119.903 118.700 -0.377 0.000 2.549 7 N HA 0.518 5.258 4.740 -0.000 0.000 0.281 7 N C -2.277 173.040 175.510 -0.322 0.000 1.084 7 N CA -0.369 52.481 53.050 -0.334 0.000 0.862 7 N CB 0.966 39.331 38.487 -0.204 0.000 1.333 7 N HN 0.578 nan 8.380 nan 0.000 0.523 8 F N 2.351 122.381 119.950 0.133 0.000 2.411 8 F HA 0.493 5.020 4.527 -0.000 0.000 0.352 8 F C 1.380 177.099 175.800 -0.135 0.000 1.123 8 F CA -0.798 57.211 58.000 0.013 0.000 1.044 8 F CB 1.421 40.483 39.000 0.103 0.000 1.135 8 F HN 0.453 nan 8.300 nan 0.000 0.461 9 N N 0.641 119.341 118.700 -0.001 0.000 2.511 9 N HA 0.012 4.752 4.740 -0.000 0.000 0.190 9 N C 0.161 175.557 175.510 -0.191 0.000 1.037 9 N CA 0.570 53.587 53.050 -0.056 0.000 0.895 9 N CB 0.210 38.688 38.487 -0.014 0.000 1.149 9 N HN 0.511 nan 8.380 nan 0.000 0.437 10 S N -0.273 115.303 115.700 -0.206 0.000 2.566 10 S HA 0.693 5.163 4.470 -0.000 0.000 0.298 10 S C -0.605 173.807 174.600 -0.314 0.000 1.083 10 S CA -0.811 57.266 58.200 -0.206 0.000 0.978 10 S CB 1.506 64.688 63.200 -0.031 0.000 1.073 10 S HN 0.014 nan 8.310 nan 0.000 0.491 11 F N 0.963 120.974 119.950 0.101 0.000 2.544 11 F HA 0.837 5.364 4.527 -0.000 0.000 0.378 11 F C 0.833 176.673 175.800 0.067 0.000 1.112 11 F CA -0.331 57.704 58.000 0.058 0.000 1.115 11 F CB 1.591 40.626 39.000 0.058 0.000 1.436 11 F HN 0.945 nan 8.300 nan 0.000 0.496 12 S N -1.371 114.520 115.700 0.319 0.000 2.578 12 S HA 0.260 4.730 4.470 -0.000 0.000 0.285 12 S C -1.760 172.939 174.600 0.166 0.000 1.126 12 S CA -1.287 57.017 58.200 0.174 0.000 0.878 12 S CB 0.788 64.062 63.200 0.124 0.000 1.091 12 S HN 0.561 nan 8.310 nan 0.000 0.450 13 E N 1.013 121.206 120.200 -0.011 0.000 2.366 13 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 13 E C 1.260 177.882 176.600 0.038 0.000 1.015 13 E CA 0.431 56.757 56.400 -0.124 0.000 0.906 13 E CB 0.347 29.920 29.700 -0.211 0.000 0.979 13 E HN 1.393 nan 8.360 nan 0.000 0.443 14 G N 3.911 112.792 108.800 0.136 0.000 2.279 14 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.223 14 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.223 14 G C 0.300 175.267 174.900 0.112 0.000 1.015 14 G CA -0.031 45.132 45.100 0.105 0.000 0.621 14 G HN 0.671 nan 8.290 nan 0.000 0.506 15 N N 2.581 121.364 118.700 0.139 0.000 2.386 15 N HA 0.183 4.923 4.740 -0.000 0.000 0.273 15 N C -0.424 175.106 175.510 0.033 0.000 1.331 15 N CA -0.321 52.785 53.050 0.093 0.000 0.891 15 N CB 0.930 39.479 38.487 0.103 0.000 1.139 15 N HN 0.213 nan 8.380 nan 0.000 0.487 16 P HA -0.103 nan 4.420 nan 0.000 0.236 16 P C 0.186 177.420 177.300 -0.110 0.000 1.172 16 P CA 0.732 63.809 63.100 -0.038 0.000 0.759 16 P CB 0.158 31.846 31.700 -0.019 0.000 0.843 17 A N -0.598 122.164 122.820 -0.097 0.000 2.345 17 A HA 0.354 4.674 4.320 -0.000 0.000 0.225 17 A C 0.862 178.227 177.584 -0.365 0.000 1.243 17 A CA -0.012 51.909 52.037 -0.193 0.000 0.875 17 A CB -0.183 18.875 19.000 0.096 0.000 0.929 17 A HN 0.165 nan 8.150 nan 0.000 0.502 18 I N -0.072 120.281 120.570 -0.361 0.000 2.610 18 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 18 I C -1.074 174.625 176.117 -0.696 0.000 1.163 18 I CA -0.450 60.530 61.300 -0.533 0.000 1.044 18 I CB 2.257 39.895 38.000 -0.603 0.000 1.251 18 I HN 0.142 nan 8.210 nan 0.000 0.424 19 N N 4.533 122.835 118.700 -0.665 0.000 2.472 19 N HA 0.707 5.447 4.740 -0.000 0.000 0.289 19 N C -1.577 173.450 175.510 -0.805 0.000 1.156 19 N CA -0.558 52.145 53.050 -0.578 0.000 0.940 19 N CB 1.626 39.949 38.487 -0.274 0.000 1.200 19 N HN 0.229 nan 8.380 nan 0.000 0.511 20 F N 0.387 120.289 119.950 -0.080 0.000 2.532 20 F HA 0.408 4.935 4.527 -0.000 0.000 0.321 20 F C -0.134 175.633 175.800 -0.056 0.000 1.089 20 F CA -0.713 57.241 58.000 -0.077 0.000 0.926 20 F CB 1.801 40.752 39.000 -0.081 0.000 1.168 20 F HN 0.136 nan 8.300 nan 0.000 0.459 21 Q N 1.798 121.666 119.800 0.113 0.000 2.294 21 Q HA 0.572 4.912 4.340 -0.000 0.000 0.264 21 Q C 0.016 176.034 176.000 0.030 0.000 0.992 21 Q CA -0.584 55.251 55.803 0.052 0.000 0.747 21 Q CB 2.329 31.079 28.738 0.020 0.000 1.262 21 Q HN 1.025 nan 8.270 nan 0.000 0.452 22 G N 2.047 110.859 108.800 0.020 0.000 2.545 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 22 G C -0.103 174.793 174.900 -0.008 0.000 1.314 22 G CA -0.387 44.712 45.100 -0.002 0.000 0.906 22 G HN 0.668 nan 8.290 nan 0.000 0.563 23 D N 0.038 120.425 120.400 -0.022 0.000 2.429 23 D HA -0.000 4.640 4.640 -0.000 0.000 0.230 23 D C 1.621 177.901 176.300 -0.034 0.000 1.005 23 D CA 0.996 54.978 54.000 -0.030 0.000 0.963 23 D CB -0.322 40.457 40.800 -0.034 0.000 0.872 23 D HN 0.443 nan 8.370 nan 0.000 0.524 24 V N 0.464 120.366 119.914 -0.019 0.000 2.901 24 V HA 0.088 4.208 4.120 -0.000 0.000 0.307 24 V C 0.905 176.954 176.094 -0.075 0.000 1.084 24 V CA 0.578 62.869 62.300 -0.015 0.000 1.184 24 V CB 1.348 33.217 31.823 0.076 0.000 0.941 24 V HN 0.194 nan 8.190 nan 0.000 0.493 25 T N 3.581 118.080 114.554 -0.093 0.000 2.812 25 T HA 0.688 5.038 4.350 -0.000 0.000 0.294 25 T C -1.469 173.145 174.700 -0.144 0.000 1.159 25 T CA -0.533 61.484 62.100 -0.138 0.000 1.008 25 T CB 1.957 70.773 68.868 -0.086 0.000 1.289 25 T HN 0.377 nan 8.240 nan 0.000 0.514 26 V N 3.226 123.050 119.914 -0.150 0.000 2.525 26 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 26 V C 0.023 176.092 176.094 -0.041 0.000 1.034 26 V CA -0.902 61.341 62.300 -0.095 0.000 0.863 26 V CB 1.444 33.176 31.823 -0.151 0.000 0.999 26 V HN 0.833 nan 8.190 nan 0.000 0.423 27 L N 2.992 124.217 121.223 0.003 0.000 2.453 27 L HA 0.232 4.572 4.340 -0.000 0.000 0.261 27 L C 2.006 178.889 176.870 0.023 0.000 1.179 27 L CA 0.183 55.030 54.840 0.012 0.000 0.813 27 L CB 1.203 43.278 42.059 0.026 0.000 1.110 27 L HN 0.892 nan 8.230 nan 0.000 0.466 28 S N 0.527 116.236 115.700 0.015 0.000 2.402 28 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 28 S C 1.013 175.630 174.600 0.028 0.000 1.030 28 S CA 1.503 59.713 58.200 0.016 0.000 1.003 28 S CB -0.829 62.377 63.200 0.010 0.000 0.813 28 S HN 0.896 nan 8.310 nan 0.000 0.477 29 N N 0.070 118.791 118.700 0.036 0.000 2.378 29 N HA 0.393 5.133 4.740 -0.000 0.000 0.243 29 N C 1.041 176.590 175.510 0.065 0.000 1.137 29 N CA 0.119 53.194 53.050 0.042 0.000 0.862 29 N CB -0.030 38.479 38.487 0.036 0.000 1.116 29 N HN 0.476 nan 8.380 nan 0.000 0.499 30 G N 0.372 109.223 108.800 0.085 0.000 2.196 30 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 30 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 30 G C -0.328 174.725 174.900 0.255 0.000 0.975 30 G CA 0.129 45.314 45.100 0.142 0.000 0.648 30 G HN 0.624 nan 8.290 nan 0.000 0.538 31 N N -0.275 118.539 118.700 0.190 0.000 2.503 31 N HA 0.497 5.237 4.740 -0.000 0.000 0.267 31 N C 0.036 175.652 175.510 0.176 0.000 1.214 31 N CA -0.253 52.929 53.050 0.220 0.000 0.959 31 N CB 0.764 39.325 38.487 0.123 0.000 1.142 31 N HN 0.197 nan 8.380 nan 0.000 0.455 32 I N 1.517 122.157 120.570 0.117 0.000 2.330 32 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 32 I C 0.054 176.157 176.117 -0.025 0.000 1.001 32 I CA -0.350 60.934 61.300 -0.027 0.000 1.193 32 I CB 1.400 39.245 38.000 -0.258 0.000 1.345 32 I HN 0.422 nan 8.210 nan 0.000 0.461 33 Q N 6.889 126.682 119.800 -0.012 0.000 2.465 33 Q HA 0.326 4.666 4.340 -0.000 0.000 0.237 33 Q C 0.120 176.115 176.000 -0.007 0.000 1.051 33 Q CA -0.454 55.352 55.803 0.005 0.000 0.874 33 Q CB 1.008 29.749 28.738 0.005 0.000 1.207 33 Q HN 0.753 nan 8.270 nan 0.000 0.508 34 L N 1.860 123.080 121.223 -0.005 0.000 1.943 34 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 34 L C 1.445 178.281 176.870 -0.055 0.000 1.074 34 L CA 1.512 56.330 54.840 -0.036 0.000 0.759 34 L CB -0.860 41.161 42.059 -0.063 0.000 0.888 34 L HN 0.653 nan 8.230 nan 0.000 0.433 35 T N -1.574 112.933 114.554 -0.079 0.000 2.913 35 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 35 T C 0.071 174.756 174.700 -0.024 0.000 1.029 35 T CA -0.780 61.272 62.100 -0.080 0.000 1.104 35 T CB 1.037 69.821 68.868 -0.140 0.000 0.964 35 T HN 0.102 nan 8.240 nan 0.000 0.532 36 N N 1.498 120.177 118.700 -0.035 0.000 2.518 36 N HA 0.188 4.928 4.740 -0.000 0.000 0.283 36 N C 0.449 175.933 175.510 -0.042 0.000 1.119 36 N CA -0.577 52.453 53.050 -0.034 0.000 0.983 36 N CB 1.163 39.630 38.487 -0.033 0.000 1.139 36 N HN 0.537 nan 8.380 nan 0.000 0.465 37 L N 2.742 123.928 121.223 -0.062 0.000 2.354 37 L HA 0.177 4.517 4.340 -0.000 0.000 0.212 37 L C 1.746 178.529 176.870 -0.144 0.000 1.091 37 L CA 0.574 55.340 54.840 -0.123 0.000 0.828 37 L CB -0.314 41.657 42.059 -0.147 0.000 0.973 37 L HN 0.548 nan 8.230 nan 0.000 0.461 38 N N -0.338 118.315 118.700 -0.078 0.000 2.422 38 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 38 N C 0.618 176.126 175.510 -0.003 0.000 1.080 38 N CA 0.375 53.400 53.050 -0.041 0.000 0.893 38 N CB 0.365 38.838 38.487 -0.023 0.000 0.973 38 N HN 0.338 nan 8.380 nan 0.000 0.456 39 K N 0.734 121.129 120.400 -0.009 0.000 2.090 39 K HA 0.373 4.693 4.320 -0.000 0.000 0.250 39 K C -0.439 176.181 176.600 0.033 0.000 1.004 39 K CA -0.412 55.880 56.287 0.010 0.000 0.919 39 K CB 1.734 34.232 32.500 -0.004 0.000 1.045 39 K HN -0.273 nan 8.250 nan 0.000 0.471 40 V N 1.962 121.900 119.914 0.039 0.000 2.513 40 V HA 0.145 4.265 4.120 -0.000 0.000 0.299 40 V C 0.083 176.199 176.094 0.037 0.000 1.035 40 V CA -0.685 61.648 62.300 0.054 0.000 0.889 40 V CB 1.132 32.988 31.823 0.055 0.000 0.988 40 V HN 0.965 nan 8.190 nan 0.000 0.440 41 N N 1.392 120.118 118.700 0.044 0.000 2.727 41 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 41 N C 0.258 175.773 175.510 0.009 0.000 1.048 41 N CA 0.598 53.667 53.050 0.031 0.000 0.714 41 N CB -0.293 38.212 38.487 0.029 0.000 0.959 41 N HN 0.700 nan 8.380 nan 0.000 0.544 42 S N 0.249 115.950 115.700 0.001 0.000 2.564 42 S HA 0.437 4.907 4.470 -0.000 0.000 0.278 42 S C 0.004 174.574 174.600 -0.049 0.000 1.333 42 S CA -0.341 57.846 58.200 -0.023 0.000 1.048 42 S CB 1.004 64.188 63.200 -0.027 0.000 0.900 42 S HN 0.165 nan 8.310 nan 0.000 0.505 43 V N 4.174 124.055 119.914 -0.056 0.000 2.525 43 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 43 V C 0.530 176.581 176.094 -0.071 0.000 1.034 43 V CA -0.465 61.788 62.300 -0.078 0.000 0.863 43 V CB 1.581 33.362 31.823 -0.071 0.000 0.999 43 V HN 1.018 nan 8.190 nan 0.000 0.423 44 G N 4.831 113.577 108.800 -0.091 0.000 2.470 44 G HA2 0.789 4.749 3.960 -0.000 0.000 0.320 44 G HA3 0.789 4.749 3.960 -0.000 0.000 0.320 44 G C -0.845 174.033 174.900 -0.038 0.000 1.245 44 G CA -0.693 44.372 45.100 -0.058 0.000 0.935 44 G HN 0.552 nan 8.290 nan 0.000 0.476 45 R N 0.618 121.119 120.500 0.002 0.000 2.725 45 R HA 0.657 4.997 4.340 -0.000 0.000 0.277 45 R C -1.933 174.379 176.300 0.020 0.000 0.987 45 R CA -0.946 55.175 56.100 0.035 0.000 0.901 45 R CB 2.809 33.138 30.300 0.048 0.000 1.207 45 R HN 0.419 nan 8.270 nan 0.000 0.463 46 V N 4.864 124.769 119.914 -0.014 0.000 2.509 46 V HA 0.419 4.539 4.120 -0.000 0.000 0.289 46 V C -1.058 174.944 176.094 -0.153 0.000 1.026 46 V CA -0.545 61.671 62.300 -0.140 0.000 0.872 46 V CB 1.385 33.094 31.823 -0.191 0.000 1.017 46 V HN 0.583 nan 8.190 nan 0.000 0.436 47 L N 5.128 126.239 121.223 -0.186 0.000 2.365 47 L HA 0.567 4.907 4.340 -0.000 0.000 0.267 47 L C -0.626 176.198 176.870 -0.077 0.000 1.033 47 L CA -1.068 53.687 54.840 -0.142 0.000 0.802 47 L CB 1.368 43.346 42.059 -0.135 0.000 1.267 47 L HN 0.664 nan 8.230 nan 0.000 0.457 48 Y N 0.591 120.846 120.300 -0.074 0.000 2.359 48 Y HA 0.279 4.829 4.550 0.000 0.000 0.334 48 Y C 1.006 176.790 175.900 -0.193 0.000 1.058 48 Y CA 0.005 58.020 58.100 -0.141 0.000 1.244 48 Y CB 1.364 39.665 38.460 -0.267 0.000 1.187 48 Y HN 0.731 nan 8.280 nan 0.000 0.510 49 A N 6.661 128.968 122.820 -0.854 0.000 1.879 49 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 49 A C 1.314 178.661 177.584 -0.394 0.000 1.368 49 A CA 1.964 53.646 52.037 -0.592 0.000 0.707 49 A CB -0.893 17.745 19.000 -0.603 0.000 0.846 49 A HN 0.843 nan 8.150 nan 0.000 0.468 50 M N 0.942 120.285 119.600 -0.429 0.000 2.242 50 M HA 0.258 4.738 4.480 -0.000 0.000 0.344 50 M C -2.232 174.096 176.300 0.047 0.000 1.140 50 M CA -1.955 53.281 55.300 -0.107 0.000 1.160 50 M CB 1.072 33.667 32.600 -0.007 0.000 1.491 50 M HN 0.216 nan 8.290 nan 0.000 0.459 51 P HA 0.245 nan 4.420 nan 0.000 0.279 51 P C -1.497 175.830 177.300 0.045 0.000 1.252 51 P CA -0.448 62.653 63.100 0.002 0.000 0.811 51 P CB 1.126 32.800 31.700 -0.044 0.000 1.035 52 V N 2.680 122.608 119.914 0.023 0.000 2.540 52 V HA 0.352 4.472 4.120 -0.000 0.000 0.302 52 V C 0.747 176.862 176.094 0.035 0.000 1.035 52 V CA -0.876 61.485 62.300 0.102 0.000 0.873 52 V CB 1.654 33.665 31.823 0.313 0.000 0.992 52 V HN 0.554 nan 8.190 nan 0.000 0.428 53 R N 5.230 125.757 120.500 0.044 0.000 2.242 53 R HA 0.319 4.659 4.340 -0.000 0.000 0.334 53 R C 0.528 176.871 176.300 0.072 0.000 1.071 53 R CA -0.151 55.933 56.100 -0.026 0.000 0.922 53 R CB 0.302 30.579 30.300 -0.039 0.000 1.023 53 R HN 0.873 nan 8.270 nan 0.000 0.458 54 I N 2.520 123.133 120.570 0.071 0.000 3.928 54 I HA 0.371 4.541 4.170 -0.000 0.000 0.335 54 I C -0.646 175.710 176.117 0.398 0.000 1.325 54 I CA -0.732 60.735 61.300 0.278 0.000 1.107 54 I CB 0.050 38.264 38.000 0.357 0.000 1.014 54 I HN 0.498 nan 8.210 nan 0.000 0.400 55 W N 0.096 121.448 121.300 0.087 0.000 4.179 55 W HA 0.440 5.100 4.660 0.000 0.000 0.279 55 W C -1.895 174.656 176.519 0.053 0.000 1.268 55 W CA -0.956 56.434 57.345 0.074 0.000 1.284 55 W CB 0.022 29.522 29.460 0.066 0.000 1.216 55 W HN -0.185 nan 8.180 nan 0.000 0.509 56 S N 1.748 117.613 115.700 0.275 0.000 2.513 56 S HA 0.289 4.759 4.470 -0.000 0.000 0.276 56 S C 1.289 176.049 174.600 0.268 0.000 1.254 56 S CA 0.563 58.844 58.200 0.135 0.000 1.053 56 S CB 1.330 64.594 63.200 0.108 0.000 0.958 56 S HN 0.508 nan 8.310 nan 0.000 0.491 57 S N 4.919 120.699 115.700 0.133 0.000 2.395 57 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 57 S C 2.047 176.736 174.600 0.148 0.000 1.027 57 S CA 0.579 58.912 58.200 0.221 0.000 0.965 57 S CB -0.783 62.478 63.200 0.102 0.000 0.812 57 S HN 0.823 nan 8.310 nan 0.000 0.482 58 A N 2.719 125.592 122.820 0.088 0.000 1.834 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 58 A C 2.618 180.248 177.584 0.077 0.000 1.203 58 A CA 2.725 54.802 52.037 0.066 0.000 0.621 58 A CB -1.836 17.191 19.000 0.044 0.000 0.841 58 A HN 0.765 nan 8.150 nan 0.000 0.446 59 T N -4.040 110.565 114.554 0.085 0.000 3.055 59 T HA 0.345 4.695 4.350 -0.000 0.000 0.265 59 T C 1.521 176.280 174.700 0.099 0.000 1.111 59 T CA 1.223 63.371 62.100 0.081 0.000 1.118 59 T CB -0.279 68.634 68.868 0.076 0.000 0.909 59 T HN 1.935 nan 8.240 nan 0.000 0.501 60 G N 1.504 110.392 108.800 0.148 0.000 2.155 60 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 60 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 60 G C 0.015 174.999 174.900 0.139 0.000 0.983 60 G CA 0.296 45.489 45.100 0.154 0.000 0.676 60 G HN 0.717 nan 8.290 nan 0.000 0.528 61 N N -1.262 117.533 118.700 0.159 0.000 2.294 61 N HA 0.500 5.240 4.740 -0.000 0.000 0.248 61 N C -0.190 175.446 175.510 0.211 0.000 1.300 61 N CA 0.115 53.252 53.050 0.144 0.000 0.925 61 N CB 0.930 39.493 38.487 0.127 0.000 1.188 61 N HN 0.097 nan 8.380 nan 0.000 0.512 62 V N 0.293 120.320 119.914 0.189 0.000 2.709 62 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 62 V C -0.132 176.121 176.094 0.265 0.000 1.062 62 V CA -0.946 61.512 62.300 0.263 0.000 0.901 62 V CB 1.491 33.452 31.823 0.231 0.000 1.003 62 V HN 0.791 nan 8.190 nan 0.000 0.425 63 A N 3.004 126.023 122.820 0.332 0.000 2.366 63 A HA 0.740 5.060 4.320 -0.000 0.000 0.249 63 A C 0.283 178.065 177.584 0.330 0.000 1.084 63 A CA -0.153 52.067 52.037 0.304 0.000 0.794 63 A CB 0.374 19.591 19.000 0.361 0.000 1.034 63 A HN 0.856 nan 8.150 nan 0.000 0.491 64 S N 0.176 116.010 115.700 0.223 0.000 2.532 64 S HA 0.720 5.190 4.470 -0.000 0.000 0.299 64 S C -0.894 173.778 174.600 0.120 0.000 1.105 64 S CA -0.405 57.862 58.200 0.111 0.000 1.018 64 S CB 0.988 64.181 63.200 -0.011 0.000 1.021 64 S HN 0.806 nan 8.310 nan 0.000 0.483 65 F N 0.947 120.966 119.950 0.115 0.000 2.588 65 F HA 0.892 5.419 4.527 0.000 0.000 0.314 65 F C -1.428 174.254 175.800 -0.196 0.000 1.069 65 F CA -1.859 56.035 58.000 -0.177 0.000 0.931 65 F CB 0.901 39.683 39.000 -0.362 0.000 1.260 65 F HN 0.385 nan 8.300 nan 0.000 0.465 66 L N 2.281 123.479 121.223 -0.041 0.000 2.372 66 L HA 0.770 5.110 4.340 -0.000 0.000 0.273 66 L C -0.900 175.866 176.870 -0.172 0.000 0.989 66 L CA 0.112 54.926 54.840 -0.043 0.000 0.841 66 L CB 1.330 43.327 42.059 -0.103 0.000 1.225 66 L HN 1.021 nan 8.230 nan 0.000 0.414 67 T N 2.901 117.463 114.554 0.013 0.000 2.903 67 T HA 0.895 5.245 4.350 -0.000 0.000 0.299 67 T C -1.223 173.542 174.700 0.108 0.000 1.093 67 T CA 0.051 62.175 62.100 0.041 0.000 1.002 67 T CB 1.250 70.255 68.868 0.228 0.000 1.127 67 T HN 0.910 nan 8.240 nan 0.000 0.488 68 S N 2.505 118.305 115.700 0.168 0.000 2.536 68 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 68 S C -1.289 173.481 174.600 0.284 0.000 1.134 68 S CA -0.910 57.308 58.200 0.030 0.000 0.897 68 S CB 1.315 64.491 63.200 -0.040 0.000 1.094 68 S HN 0.942 nan 8.310 nan 0.000 0.473 69 F N -1.275 118.783 119.950 0.179 0.000 2.693 69 F HA 0.862 5.389 4.527 0.000 0.000 0.309 69 F C -0.845 174.981 175.800 0.044 0.000 1.129 69 F CA -0.933 57.197 58.000 0.216 0.000 0.948 69 F CB 1.107 40.276 39.000 0.281 0.000 1.315 69 F HN 0.729 nan 8.300 nan 0.000 0.447 70 S N 1.642 117.460 115.700 0.197 0.000 2.482 70 S HA 0.886 5.356 4.470 -0.000 0.000 0.303 70 S C -1.074 173.565 174.600 0.066 0.000 1.091 70 S CA -0.543 57.647 58.200 -0.017 0.000 1.057 70 S CB 1.639 64.815 63.200 -0.041 0.000 1.031 70 S HN 1.078 nan 8.310 nan 0.000 0.485 71 F N -0.596 119.335 119.950 -0.031 0.000 2.691 71 F HA 0.908 5.435 4.527 -0.000 0.000 0.334 71 F C -0.708 175.073 175.800 -0.031 0.000 1.107 71 F CA -1.186 56.777 58.000 -0.062 0.000 0.991 71 F CB 1.263 40.189 39.000 -0.124 0.000 1.400 71 F HN 0.758 nan 8.300 nan 0.000 0.503 72 E N 1.429 121.852 120.200 0.372 0.000 2.406 72 E HA 0.405 4.755 4.350 -0.000 0.000 0.297 72 E C -2.189 174.538 176.600 0.212 0.000 0.917 72 E CA -0.668 55.870 56.400 0.230 0.000 0.795 72 E CB 1.637 31.382 29.700 0.075 0.000 1.285 72 E HN 0.828 nan 8.360 nan 0.000 0.400 73 M N 4.033 123.754 119.600 0.201 0.000 2.167 73 M HA 0.400 4.880 4.480 -0.000 0.000 0.333 73 M C -0.493 175.803 176.300 -0.007 0.000 1.030 73 M CA -0.594 54.717 55.300 0.017 0.000 0.963 73 M CB 1.839 34.435 32.600 -0.007 0.000 1.589 73 M HN 0.301 nan 8.290 nan 0.000 0.431 74 K N 1.877 122.248 120.400 -0.049 0.000 2.208 74 K HA 0.453 4.773 4.320 -0.000 0.000 0.247 74 K C -1.319 175.251 176.600 -0.050 0.000 0.953 74 K CA -0.688 55.579 56.287 -0.033 0.000 0.837 74 K CB 1.486 33.974 32.500 -0.020 0.000 1.131 74 K HN 0.498 nan 8.250 nan 0.000 0.431 75 D N 2.089 122.469 120.400 -0.033 0.000 2.294 75 D HA 0.399 5.039 4.640 -0.000 0.000 0.250 75 D C -0.485 175.801 176.300 -0.022 0.000 1.058 75 D CA -0.112 53.871 54.000 -0.027 0.000 0.950 75 D CB 0.962 41.752 40.800 -0.017 0.000 1.158 75 D HN 0.498 nan 8.370 nan 0.000 0.453 76 I N -2.464 118.098 120.570 -0.013 0.000 2.599 76 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 76 I C -0.452 175.694 176.117 0.047 0.000 1.168 76 I CA -1.263 60.031 61.300 -0.011 0.000 1.060 76 I CB 1.258 39.217 38.000 -0.069 0.000 1.249 76 I HN 0.218 nan 8.210 nan 0.000 0.442 77 K N 3.972 124.409 120.400 0.062 0.000 2.397 77 K HA 0.131 4.451 4.320 -0.000 0.000 0.265 77 K C -0.480 176.246 176.600 0.211 0.000 0.982 77 K CA 0.007 56.358 56.287 0.106 0.000 0.931 77 K CB 0.941 33.477 32.500 0.061 0.000 0.943 77 K HN 0.571 nan 8.250 nan 0.000 0.501 78 D N 1.197 121.781 120.400 0.307 0.000 2.491 78 D HA 0.082 4.722 4.640 -0.000 0.000 0.228 78 D C -0.436 175.920 176.300 0.092 0.000 1.183 78 D CA 0.081 54.155 54.000 0.124 0.000 0.827 78 D CB -0.040 40.769 40.800 0.015 0.000 0.989 78 D HN 0.355 nan 8.370 nan 0.000 0.494 79 Y N 0.929 121.214 120.300 -0.026 0.000 2.436 79 Y HA 0.284 4.834 4.550 -0.000 0.000 0.336 79 Y C 0.715 176.579 175.900 -0.060 0.000 1.318 79 Y CA -0.879 57.199 58.100 -0.037 0.000 1.493 79 Y CB 0.497 38.941 38.460 -0.026 0.000 1.547 79 Y HN -0.247 nan 8.280 nan 0.000 0.549 80 D N 0.884 121.337 120.400 0.089 0.000 2.217 80 D HA 0.302 4.942 4.640 -0.000 0.000 0.243 80 D C -2.589 173.691 176.300 -0.034 0.000 1.054 80 D CA -1.888 52.078 54.000 -0.055 0.000 0.838 80 D CB 1.243 41.903 40.800 -0.234 0.000 1.162 80 D HN 0.102 nan 8.370 nan 0.000 0.472 81 P HA 0.199 nan 4.420 nan 0.000 0.235 81 P C -1.152 176.156 177.300 0.013 0.000 1.720 81 P CA 0.111 63.200 63.100 -0.018 0.000 1.003 81 P CB 0.013 31.697 31.700 -0.026 0.000 1.968 82 A N 0.978 123.824 122.820 0.043 0.000 2.354 82 A HA 0.470 4.790 4.320 -0.000 0.000 0.321 82 A C 0.690 178.419 177.584 0.242 0.000 1.125 82 A CA -0.537 51.586 52.037 0.145 0.000 0.799 82 A CB 1.114 20.173 19.000 0.097 0.000 1.293 82 A HN 0.114 nan 8.150 nan 0.000 0.452 83 D N -0.041 120.525 120.400 0.278 0.000 2.422 83 D HA 0.368 5.008 4.640 -0.000 0.000 0.218 83 D C 0.910 177.377 176.300 0.278 0.000 1.047 83 D CA 1.464 55.635 54.000 0.285 0.000 0.885 83 D CB 0.977 41.923 40.800 0.243 0.000 1.035 83 D HN 1.001 nan 8.370 nan 0.000 0.502 84 G N 0.657 109.683 108.800 0.377 0.000 2.320 84 G HA2 0.137 4.097 3.960 -0.000 0.000 0.274 84 G HA3 0.137 4.097 3.960 -0.000 0.000 0.274 84 G C -1.716 173.387 174.900 0.338 0.000 1.324 84 G CA -0.910 44.411 45.100 0.369 0.000 0.957 84 G HN 0.030 nan 8.290 nan 0.000 0.481 85 I N 0.756 121.467 120.570 0.234 0.000 2.530 85 I HA 0.718 4.888 4.170 -0.000 0.000 0.297 85 I C -0.247 175.998 176.117 0.213 0.000 1.011 85 I CA -0.962 60.433 61.300 0.158 0.000 1.107 85 I CB 2.114 40.092 38.000 -0.037 0.000 1.285 85 I HN 0.626 nan 8.210 nan 0.000 0.436 86 I N 5.218 125.911 120.570 0.205 0.000 2.512 86 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 86 I C -1.633 174.671 176.117 0.311 0.000 1.069 86 I CA -0.638 60.804 61.300 0.236 0.000 1.056 86 I CB 1.745 39.773 38.000 0.046 0.000 1.229 86 I HN 0.488 nan 8.210 nan 0.000 0.429 87 F N 10.114 130.148 119.950 0.140 0.000 2.404 87 F HA 0.591 5.118 4.527 0.000 0.000 0.358 87 F C -1.105 174.698 175.800 0.005 0.000 1.120 87 F CA -0.577 57.292 58.000 -0.218 0.000 1.144 87 F CB 0.595 39.476 39.000 -0.198 0.000 1.133 87 F HN 0.372 nan 8.300 nan 0.000 0.495 88 F N 5.268 124.768 119.950 -0.749 0.000 2.650 88 F HA 0.830 5.357 4.527 -0.000 0.000 0.320 88 F C -1.849 173.644 175.800 -0.512 0.000 1.091 88 F CA -1.853 55.864 58.000 -0.471 0.000 0.962 88 F CB 1.140 39.989 39.000 -0.251 0.000 1.363 88 F HN 0.177 nan 8.300 nan 0.000 0.482 89 I N 1.900 122.410 120.570 -0.101 0.000 2.466 89 I HA 0.804 4.974 4.170 -0.000 0.000 0.289 89 I C -0.509 175.633 176.117 0.041 0.000 1.026 89 I CA -0.812 60.345 61.300 -0.239 0.000 1.078 89 I CB 1.596 39.472 38.000 -0.208 0.000 1.249 89 I HN 1.050 nan 8.210 nan 0.000 0.429 90 A N 6.528 129.330 122.820 -0.030 0.000 2.588 90 A HA 0.834 5.154 4.320 -0.000 0.000 0.290 90 A C -2.967 174.561 177.584 -0.092 0.000 1.136 90 A CA -1.654 50.400 52.037 0.028 0.000 0.681 90 A CB 1.330 20.477 19.000 0.246 0.000 1.282 90 A HN 0.383 nan 8.150 nan 0.000 0.421 91 P HA 0.021 nan 4.420 nan 0.000 0.260 91 P C 0.592 177.848 177.300 -0.074 0.000 1.172 91 P CA 0.806 63.837 63.100 -0.115 0.000 0.760 91 P CB 0.290 31.930 31.700 -0.100 0.000 0.773 92 E N 2.535 122.683 120.200 -0.088 0.000 2.401 92 E HA -0.275 4.075 4.350 -0.000 0.000 0.204 92 E C 0.199 176.769 176.600 -0.050 0.000 1.036 92 E CA 1.775 58.130 56.400 -0.076 0.000 0.856 92 E CB -0.628 29.025 29.700 -0.078 0.000 0.770 92 E HN 0.535 nan 8.360 nan 0.000 0.527 93 D N -0.280 120.099 120.400 -0.035 0.000 2.501 93 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 93 D C 0.008 176.305 176.300 -0.006 0.000 1.198 93 D CA -0.401 53.587 54.000 -0.020 0.000 0.830 93 D CB 0.604 41.396 40.800 -0.013 0.000 1.014 93 D HN -0.020 nan 8.370 nan 0.000 0.496 94 T N -0.027 114.528 114.554 0.002 0.000 2.900 94 T HA 0.188 4.538 4.350 -0.000 0.000 0.307 94 T C -0.407 174.301 174.700 0.014 0.000 1.065 94 T CA 0.146 62.259 62.100 0.023 0.000 1.105 94 T CB 0.628 69.538 68.868 0.070 0.000 0.979 94 T HN 0.122 nan 8.240 nan 0.000 0.544 95 Q N 1.680 121.480 119.800 0.001 0.000 2.648 95 Q HA 0.398 4.738 4.340 -0.000 0.000 0.300 95 Q C -0.659 175.318 176.000 -0.039 0.000 0.954 95 Q CA -0.717 55.079 55.803 -0.012 0.000 0.757 95 Q CB 1.543 30.276 28.738 -0.010 0.000 1.482 95 Q HN 0.713 nan 8.270 nan 0.000 0.437 96 I N 3.089 123.634 120.570 -0.041 0.000 2.505 96 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 96 I C -1.815 174.271 176.117 -0.051 0.000 1.104 96 I CA -1.309 59.953 61.300 -0.063 0.000 1.387 96 I CB 0.062 38.032 38.000 -0.050 0.000 1.404 96 I HN 0.196 nan 8.210 nan 0.000 0.528 97 P HA -0.127 nan 4.420 nan 0.000 0.265 97 P C -0.396 176.890 177.300 -0.024 0.000 1.167 97 P CA 0.026 63.103 63.100 -0.039 0.000 0.760 97 P CB 0.439 32.111 31.700 -0.048 0.000 0.783 98 A N 3.585 126.398 122.820 -0.012 0.000 2.489 98 A HA 0.443 4.763 4.320 -0.000 0.000 0.289 98 A C 1.304 178.886 177.584 -0.004 0.000 1.216 98 A CA 0.483 52.516 52.037 -0.007 0.000 0.883 98 A CB -1.429 17.570 19.000 -0.003 0.000 1.110 98 A HN 0.922 nan 8.150 nan 0.000 0.523 99 G N 2.164 110.961 108.800 -0.005 0.000 2.303 99 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.260 99 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.260 99 G C 0.291 175.192 174.900 0.002 0.000 1.106 99 G CA 0.268 45.368 45.100 -0.000 0.000 0.900 99 G HN 1.272 nan 8.290 nan 0.000 0.495 100 S N -0.572 115.124 115.700 -0.007 0.000 2.549 100 S HA 0.401 4.871 4.470 -0.000 0.000 0.283 100 S C 1.759 176.363 174.600 0.007 0.000 1.320 100 S CA 0.074 58.270 58.200 -0.007 0.000 1.058 100 S CB 0.102 63.283 63.200 -0.032 0.000 0.882 100 S HN 1.157 nan 8.310 nan 0.000 0.498 101 I N 2.795 123.379 120.570 0.024 0.000 3.826 101 I HA 0.395 4.565 4.170 -0.000 0.000 0.319 101 I C 1.174 177.319 176.117 0.047 0.000 1.394 101 I CA -0.043 61.281 61.300 0.039 0.000 1.197 101 I CB -1.203 36.832 38.000 0.058 0.000 1.096 101 I HN 0.823 nan 8.210 nan 0.000 0.409 102 G N 2.188 111.003 108.800 0.024 0.000 2.774 102 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.342 102 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.342 102 G C 0.971 175.903 174.900 0.053 0.000 1.185 102 G CA 0.990 46.103 45.100 0.022 0.000 0.956 102 G HN 1.270 nan 8.290 nan 0.000 0.561 103 G N -0.385 108.473 108.800 0.097 0.000 2.503 103 G HA2 0.087 4.047 3.960 -0.000 0.000 0.672 103 G HA3 0.087 4.047 3.960 -0.000 0.000 0.672 103 G C 1.892 176.886 174.900 0.157 0.000 1.398 103 G CA 2.425 47.618 45.100 0.156 0.000 0.914 103 G HN 2.250 nan 8.290 nan 0.000 0.509 104 G N -1.070 107.871 108.800 0.235 0.000 2.462 104 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.220 104 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.220 104 G C 2.068 176.964 174.900 -0.006 0.000 1.121 104 G CA 2.658 47.882 45.100 0.207 0.000 0.758 104 G HN 1.862 nan 8.290 nan 0.000 0.559 105 T N -0.512 114.018 114.554 -0.040 0.000 2.760 105 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 105 T C 1.584 176.173 174.700 -0.184 0.000 1.047 105 T CA 1.309 63.309 62.100 -0.168 0.000 1.139 105 T CB -0.374 68.439 68.868 -0.092 0.000 0.855 105 T HN 0.801 nan 8.240 nan 0.000 0.471 106 L N 0.024 121.176 121.223 -0.120 0.000 3.898 106 L HA -0.164 4.176 4.340 -0.000 0.000 0.407 106 L C 1.163 177.899 176.870 -0.223 0.000 1.207 106 L CA 0.267 55.021 54.840 -0.145 0.000 0.931 106 L CB -2.382 39.595 42.059 -0.137 0.000 2.014 106 L HN 0.782 nan 8.230 nan 0.000 0.858 107 G N -0.743 107.933 108.800 -0.206 0.000 2.198 107 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 107 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 107 G C 0.493 175.166 174.900 -0.378 0.000 1.025 107 G CA 0.607 45.569 45.100 -0.230 0.000 0.769 107 G HN 1.206 nan 8.290 nan 0.000 0.507 108 V N -3.893 115.745 119.914 -0.459 0.000 3.380 108 V HA 0.655 4.775 4.120 -0.000 0.000 0.277 108 V C 0.738 176.614 176.094 -0.365 0.000 1.590 108 V CA 1.251 63.136 62.300 -0.691 0.000 1.019 108 V CB 0.287 31.252 31.823 -1.430 0.000 0.828 108 V HN 1.589 nan 8.190 nan 0.000 0.427 109 S N 1.052 116.632 115.700 -0.199 0.000 2.704 109 S HA 0.695 5.165 4.470 -0.000 0.000 0.296 109 S C -0.546 174.035 174.600 -0.031 0.000 1.138 109 S CA 0.099 58.280 58.200 -0.031 0.000 0.875 109 S CB 2.271 65.477 63.200 0.010 0.000 1.151 109 S HN 0.541 nan 8.310 nan 0.000 0.500 110 D N 0.586 120.991 120.400 0.008 0.000 2.403 110 D HA 0.326 4.966 4.640 -0.000 0.000 0.278 110 D C 1.246 177.582 176.300 0.059 0.000 1.230 110 D CA -0.131 53.883 54.000 0.024 0.000 1.062 110 D CB -0.829 39.989 40.800 0.029 0.000 1.119 110 D HN 0.442 nan 8.370 nan 0.000 0.557 111 T N -1.006 113.597 114.554 0.082 0.000 2.643 111 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 111 T C 1.587 176.429 174.700 0.236 0.000 1.045 111 T CA 0.942 63.124 62.100 0.137 0.000 1.155 111 T CB -0.290 68.629 68.868 0.085 0.000 0.863 111 T HN 0.295 nan 8.240 nan 0.000 0.420 112 K N 0.845 121.345 120.400 0.166 0.000 2.444 112 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 112 K C 1.329 178.119 176.600 0.318 0.000 1.045 112 K CA 0.767 57.175 56.287 0.200 0.000 0.934 112 K CB -0.776 31.783 32.500 0.099 0.000 0.756 112 K HN 0.614 nan 8.250 nan 0.000 0.477 113 G N 0.728 109.639 108.800 0.185 0.000 2.289 113 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.280 113 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.280 113 G C -0.178 174.678 174.900 -0.074 0.000 1.089 113 G CA 0.307 45.294 45.100 -0.189 0.000 0.939 113 G HN 0.554 nan 8.290 nan 0.000 0.499 114 A N -1.087 121.734 122.820 0.002 0.000 2.515 114 A HA 1.151 5.471 4.320 -0.000 0.000 0.298 114 A C 0.444 178.051 177.584 0.038 0.000 1.059 114 A CA 0.132 52.169 52.037 0.002 0.000 0.698 114 A CB 1.879 20.874 19.000 -0.009 0.000 1.289 114 A HN 2.171 nan 8.150 nan 0.000 0.404 115 G N -0.542 108.265 108.800 0.012 0.000 2.490 115 G HA2 0.496 4.456 3.960 -0.000 0.000 0.308 115 G HA3 0.496 4.456 3.960 -0.000 0.000 0.308 115 G C -1.699 173.206 174.900 0.009 0.000 1.286 115 G CA -0.573 44.580 45.100 0.088 0.000 0.825 115 G HN 0.929 nan 8.290 nan 0.000 0.479 116 H N -0.050 119.037 119.070 0.027 0.000 2.725 116 H HA 0.593 5.149 4.556 -0.000 0.000 0.283 116 H C -0.943 174.437 175.328 0.087 0.000 1.110 116 H CA -0.750 55.276 56.048 -0.036 0.000 1.289 116 H CB 0.402 30.167 29.762 0.004 0.000 1.400 116 H HN 0.579 nan 8.280 nan 0.000 0.493 117 F N 1.564 121.552 119.950 0.063 0.000 2.829 117 F HA 0.425 4.952 4.527 -0.000 0.000 0.319 117 F C -2.454 173.363 175.800 0.029 0.000 1.153 117 F CA -1.134 56.868 58.000 0.004 0.000 0.912 117 F CB 0.512 39.462 39.000 -0.084 0.000 1.292 117 F HN -0.022 nan 8.300 nan 0.000 0.447 118 V N 1.148 121.210 119.914 0.246 0.000 2.532 118 V HA 0.942 5.062 4.120 -0.000 0.000 0.294 118 V C -0.171 176.102 176.094 0.300 0.000 1.036 118 V CA -0.045 62.345 62.300 0.151 0.000 0.876 118 V CB 0.676 32.528 31.823 0.049 0.000 1.012 118 V HN 1.516 nan 8.190 nan 0.000 0.432 119 G N 2.138 111.161 108.800 0.373 0.000 2.687 119 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 119 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 119 G C -1.701 173.382 174.900 0.305 0.000 1.420 119 G CA -0.720 44.579 45.100 0.332 0.000 0.796 119 G HN 0.499 nan 8.290 nan 0.000 0.485 120 V N 1.075 121.202 119.914 0.355 0.000 2.407 120 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 120 V C 0.079 176.204 176.094 0.051 0.000 1.037 120 V CA -0.461 61.944 62.300 0.175 0.000 0.900 120 V CB 0.916 32.871 31.823 0.220 0.000 0.983 120 V HN 0.879 nan 8.190 nan 0.000 0.459 121 E N 4.098 124.222 120.200 -0.126 0.000 2.179 121 E HA 0.529 4.879 4.350 -0.000 0.000 0.275 121 E C -1.402 174.960 176.600 -0.397 0.000 0.945 121 E CA -0.661 55.672 56.400 -0.113 0.000 0.792 121 E CB 1.438 31.129 29.700 -0.015 0.000 1.125 121 E HN 0.449 nan 8.360 nan 0.000 0.397 122 F N 1.956 121.890 119.950 -0.026 0.000 2.550 122 F HA 0.199 4.726 4.527 -0.000 0.000 0.312 122 F C -0.071 175.762 175.800 0.054 0.000 1.256 122 F CA -0.935 57.037 58.000 -0.047 0.000 1.182 122 F CB 0.377 39.228 39.000 -0.248 0.000 1.383 122 F HN 0.523 nan 8.300 nan 0.000 0.541 123 D N 0.458 120.854 120.400 -0.007 0.000 2.351 123 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 123 D C 1.137 177.449 176.300 0.020 0.000 1.137 123 D CA 0.188 54.167 54.000 -0.034 0.000 0.879 123 D CB 1.269 41.970 40.800 -0.164 0.000 1.181 123 D HN 0.379 nan 8.370 nan 0.000 0.448 124 T N 0.857 115.520 114.554 0.181 0.000 3.010 124 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 124 T C 0.146 175.030 174.700 0.307 0.000 1.020 124 T CA -0.261 61.968 62.100 0.215 0.000 0.938 124 T CB -0.222 68.741 68.868 0.157 0.000 1.049 124 T HN 0.335 nan 8.240 nan 0.000 0.522 125 Y N 2.056 122.453 120.300 0.161 0.000 2.364 125 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 125 Y C -0.437 175.585 175.900 0.202 0.000 0.975 125 Y CA -2.463 55.732 58.100 0.157 0.000 1.089 125 Y CB 2.131 40.671 38.460 0.133 0.000 1.192 125 Y HN 0.045 nan 8.280 nan 0.000 0.454 126 S N 5.384 121.124 115.700 0.068 0.000 2.416 126 S HA 0.258 4.728 4.470 -0.000 0.000 0.302 126 S C -0.927 173.460 174.600 -0.356 0.000 1.120 126 S CA -0.477 57.686 58.200 -0.062 0.000 1.067 126 S CB -0.968 62.239 63.200 0.011 0.000 1.057 126 S HN 0.644 nan 8.310 nan 0.000 0.518 127 N N 2.956 121.530 118.700 -0.209 0.000 2.500 127 N HA 0.151 4.891 4.740 -0.000 0.000 0.236 127 N C 1.152 176.585 175.510 -0.129 0.000 1.022 127 N CA -0.266 52.652 53.050 -0.219 0.000 0.935 127 N CB 1.452 39.922 38.487 -0.028 0.000 1.147 127 N HN 0.592 nan 8.380 nan 0.000 0.512 128 S N 1.663 117.269 115.700 -0.156 0.000 2.402 128 S HA -0.286 4.184 4.470 -0.000 0.000 0.233 128 S C 1.474 175.987 174.600 -0.146 0.000 1.030 128 S CA 1.068 59.201 58.200 -0.112 0.000 1.003 128 S CB -0.294 62.847 63.200 -0.099 0.000 0.813 128 S HN 0.679 nan 8.310 nan 0.000 0.477 129 E N 0.572 120.606 120.200 -0.277 0.000 2.331 129 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 129 E C -0.000 176.287 176.600 -0.522 0.000 1.008 129 E CA 1.054 57.173 56.400 -0.468 0.000 0.843 129 E CB -0.533 28.731 29.700 -0.727 0.000 0.761 129 E HN 0.850 nan 8.360 nan 0.000 0.507 130 Y N 0.774 121.066 120.300 -0.014 0.000 2.685 130 Y HA 0.276 4.826 4.550 -0.000 0.000 0.257 130 Y C -0.387 175.516 175.900 0.005 0.000 1.053 130 Y CA -1.538 56.565 58.100 0.005 0.000 1.106 130 Y CB -0.257 38.218 38.460 0.024 0.000 1.193 130 Y HN -0.167 nan 8.280 nan 0.000 0.602 131 N N 2.508 121.258 118.700 0.084 0.000 2.601 131 N HA -0.208 4.532 4.740 -0.000 0.000 0.298 131 N C -1.180 174.358 175.510 0.046 0.000 1.227 131 N CA 1.150 54.226 53.050 0.043 0.000 0.732 131 N CB -0.189 38.324 38.487 0.043 0.000 0.964 131 N HN 0.439 nan 8.380 nan 0.000 0.549 132 D N 1.065 121.472 120.400 0.012 0.000 2.252 132 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 132 D C -2.037 174.187 176.300 -0.127 0.000 1.009 132 D CA -1.332 52.651 54.000 -0.029 0.000 0.870 132 D CB 1.407 42.231 40.800 0.039 0.000 1.251 132 D HN 0.085 nan 8.370 nan 0.000 0.460 133 P HA 0.107 nan 4.420 nan 0.000 0.269 133 P C -1.706 175.512 177.300 -0.137 0.000 1.215 133 P CA -0.875 62.072 63.100 -0.255 0.000 0.780 133 P CB 0.349 31.792 31.700 -0.427 0.000 0.898 134 P HA -0.118 nan 4.420 nan 0.000 0.218 134 P C 0.489 177.817 177.300 0.047 0.000 1.149 134 P CA 1.566 64.667 63.100 0.001 0.000 0.817 134 P CB -0.104 31.601 31.700 0.007 0.000 0.785 135 T N -3.057 111.530 114.554 0.056 0.000 2.922 135 T HA 0.277 4.627 4.350 -0.000 0.000 0.281 135 T C 0.106 174.952 174.700 0.244 0.000 1.005 135 T CA -0.894 61.276 62.100 0.116 0.000 0.982 135 T CB 0.894 69.815 68.868 0.089 0.000 1.158 135 T HN -0.174 nan 8.240 nan 0.000 0.566 136 D N 1.645 122.183 120.400 0.231 0.000 2.364 136 D HA 0.227 4.867 4.640 -0.000 0.000 0.236 136 D C 0.306 176.914 176.300 0.513 0.000 1.221 136 D CA 0.712 54.902 54.000 0.317 0.000 0.891 136 D CB 0.185 41.018 40.800 0.056 0.000 1.190 136 D HN 0.872 nan 8.370 nan 0.000 0.449 137 H N -3.578 115.714 119.070 0.371 0.000 2.904 137 H HA 0.443 4.999 4.556 -0.000 0.000 0.290 137 H C -1.714 173.830 175.328 0.361 0.000 1.437 137 H CA -0.878 55.400 56.048 0.383 0.000 1.147 137 H CB 0.128 30.017 29.762 0.213 0.000 1.824 137 H HN 0.122 nan 8.280 nan 0.000 0.505 138 V N -0.044 119.999 119.914 0.214 0.000 2.680 138 V HA 0.796 4.916 4.120 -0.000 0.000 0.309 138 V C 0.388 176.466 176.094 -0.025 0.000 1.052 138 V CA 0.114 62.327 62.300 -0.145 0.000 0.908 138 V CB 1.629 33.278 31.823 -0.291 0.000 1.001 138 V HN 1.199 nan 8.190 nan 0.000 0.431 139 G N 3.009 111.747 108.800 -0.104 0.000 2.677 139 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 139 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 139 G C -1.741 173.168 174.900 0.014 0.000 1.435 139 G CA -0.660 44.455 45.100 0.024 0.000 0.826 139 G HN 0.383 nan 8.290 nan 0.000 0.491 140 I N 1.623 122.229 120.570 0.060 0.000 2.331 140 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 140 I C -0.894 175.278 176.117 0.092 0.000 0.998 140 I CA -0.882 60.471 61.300 0.088 0.000 1.267 140 I CB 1.271 39.325 38.000 0.090 0.000 1.386 140 I HN 0.273 nan 8.210 nan 0.000 0.476 141 D N 6.204 126.680 120.400 0.126 0.000 2.308 141 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 141 D C -0.471 175.819 176.300 -0.017 0.000 1.059 141 D CA -0.219 53.843 54.000 0.103 0.000 0.830 141 D CB 2.882 43.844 40.800 0.270 0.000 1.161 141 D HN 0.081 nan 8.370 nan 0.000 0.494 142 V N 3.278 123.126 119.914 -0.110 0.000 2.305 142 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 142 V C 0.313 176.234 176.094 -0.289 0.000 1.020 142 V CA -0.824 61.364 62.300 -0.187 0.000 0.811 142 V CB 0.222 31.999 31.823 -0.078 0.000 1.031 142 V HN 0.689 nan 8.190 nan 0.000 0.439 143 N N 2.706 121.072 118.700 -0.556 0.000 2.727 143 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 143 N C -0.188 175.110 175.510 -0.354 0.000 1.040 143 N CA 0.912 53.663 53.050 -0.498 0.000 0.712 143 N CB -0.389 37.956 38.487 -0.237 0.000 0.912 143 N HN 0.794 nan 8.380 nan 0.000 0.545 144 S N -1.686 113.768 115.700 -0.410 0.000 2.798 144 S HA 0.077 4.547 4.470 -0.000 0.000 0.277 144 S C 0.307 174.919 174.600 0.020 0.000 0.840 144 S CA -0.284 57.851 58.200 -0.109 0.000 0.967 144 S CB 0.108 63.263 63.200 -0.075 0.000 1.219 144 S HN 0.527 nan 8.310 nan 0.000 0.481 145 V N -0.089 119.828 119.914 0.005 0.000 3.649 145 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 145 V C 0.696 176.785 176.094 -0.008 0.000 1.281 145 V CA 1.019 63.312 62.300 -0.012 0.000 1.143 145 V CB -0.166 31.516 31.823 -0.236 0.000 0.892 145 V HN 0.753 nan 8.190 nan 0.000 0.441 146 D N 2.259 122.665 120.400 0.010 0.000 2.470 146 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 146 D C 0.251 176.587 176.300 0.060 0.000 1.196 146 D CA 0.417 54.461 54.000 0.073 0.000 0.979 146 D CB 0.363 41.212 40.800 0.082 0.000 1.059 146 D HN 0.371 nan 8.370 nan 0.000 0.515 147 S N 1.880 117.631 115.700 0.085 0.000 2.702 147 S HA -0.060 4.410 4.470 -0.000 0.000 0.314 147 S C 1.926 176.561 174.600 0.058 0.000 1.244 147 S CA -0.547 57.703 58.200 0.084 0.000 1.058 147 S CB 0.951 64.226 63.200 0.126 0.000 0.783 147 S HN 0.330 nan 8.310 nan 0.000 0.503 148 V N 3.843 123.785 119.914 0.046 0.000 2.261 148 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 148 V C 1.091 177.209 176.094 0.040 0.000 1.047 148 V CA 1.573 63.893 62.300 0.033 0.000 1.015 148 V CB -0.403 31.437 31.823 0.029 0.000 0.642 148 V HN 0.745 nan 8.190 nan 0.000 0.446 149 K N -0.021 120.411 120.400 0.053 0.000 2.464 149 K HA 0.505 4.825 4.320 -0.000 0.000 0.253 149 K C -0.840 175.805 176.600 0.075 0.000 0.933 149 K CA -0.298 56.022 56.287 0.055 0.000 0.801 149 K CB 2.284 34.813 32.500 0.049 0.000 1.271 149 K HN 0.387 nan 8.250 nan 0.000 0.430 150 T N -1.315 113.286 114.554 0.077 0.000 2.916 150 T HA 0.639 4.989 4.350 -0.000 0.000 0.292 150 T C -1.231 173.534 174.700 0.108 0.000 1.064 150 T CA -0.839 61.331 62.100 0.117 0.000 1.011 150 T CB 1.750 70.680 68.868 0.102 0.000 1.152 150 T HN 0.312 nan 8.240 nan 0.000 0.510 151 V N 1.644 121.653 119.914 0.158 0.000 2.711 151 V HA 0.560 4.680 4.120 -0.000 0.000 0.304 151 V C -3.013 173.223 176.094 0.237 0.000 1.097 151 V CA -2.359 60.034 62.300 0.156 0.000 0.906 151 V CB 2.194 34.095 31.823 0.131 0.000 1.015 151 V HN 0.824 nan 8.190 nan 0.000 0.427 152 P HA 0.135 nan 4.420 nan 0.000 0.261 152 P C -1.541 175.958 177.300 0.330 0.000 1.203 152 P CA 0.538 63.778 63.100 0.232 0.000 0.767 152 P CB 0.046 31.831 31.700 0.142 0.000 0.785 153 W N 4.791 126.197 121.300 0.176 0.000 2.761 153 W HA 0.505 5.165 4.660 -0.000 0.000 0.340 153 W C -1.132 175.483 176.519 0.161 0.000 1.072 153 W CA -0.986 56.461 57.345 0.168 0.000 1.215 153 W CB 1.224 30.805 29.460 0.202 0.000 1.420 153 W HN 0.145 nan 8.180 nan 0.000 0.519 154 N N 2.945 121.260 118.700 -0.641 0.000 2.424 154 N HA 0.360 5.100 4.740 -0.000 0.000 0.271 154 N C -1.335 173.418 175.510 -1.263 0.000 0.985 154 N CA -0.176 52.480 53.050 -0.656 0.000 0.921 154 N CB 1.765 40.085 38.487 -0.278 0.000 1.149 154 N HN 0.282 nan 8.380 nan 0.000 0.492 155 S N 2.549 117.658 115.700 -0.986 0.000 2.525 155 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 155 S C -0.871 173.524 174.600 -0.342 0.000 1.234 155 S CA -0.561 57.115 58.200 -0.873 0.000 1.058 155 S CB 0.324 63.199 63.200 -0.541 0.000 0.983 155 S HN 0.323 nan 8.310 nan 0.000 0.495 156 V N 4.281 124.091 119.914 -0.172 0.000 2.444 156 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 156 V C 0.428 176.513 176.094 -0.015 0.000 1.022 156 V CA -0.899 61.358 62.300 -0.072 0.000 0.850 156 V CB 1.367 33.165 31.823 -0.043 0.000 0.992 156 V HN 0.917 nan 8.190 nan 0.000 0.426 157 S N 3.877 119.564 115.700 -0.023 0.000 2.560 157 S HA 0.416 4.886 4.470 -0.000 0.000 0.284 157 S C 1.536 176.135 174.600 -0.002 0.000 1.327 157 S CA 1.015 59.210 58.200 -0.009 0.000 1.055 157 S CB 0.433 63.623 63.200 -0.017 0.000 0.868 157 S HN 2.048 nan 8.310 nan 0.000 0.506 158 G N 3.034 111.837 108.800 0.005 0.000 2.353 158 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.258 158 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.258 158 G C 0.400 175.302 174.900 0.003 0.000 1.013 158 G CA 0.376 45.478 45.100 0.003 0.000 0.622 158 G HN 1.607 nan 8.290 nan 0.000 0.535 159 A N 0.325 123.149 122.820 0.005 0.000 2.450 159 A HA 0.601 4.921 4.320 -0.000 0.000 0.255 159 A C 0.512 178.085 177.584 -0.018 0.000 1.096 159 A CA 0.494 52.529 52.037 -0.002 0.000 0.778 159 A CB 0.778 19.783 19.000 0.008 0.000 1.031 159 A HN 1.179 nan 8.150 nan 0.000 0.494 160 V N 3.892 123.773 119.914 -0.056 0.000 2.465 160 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 160 V C 0.132 176.099 176.094 -0.212 0.000 1.045 160 V CA -0.362 61.864 62.300 -0.123 0.000 0.938 160 V CB 1.108 32.878 31.823 -0.089 0.000 0.986 160 V HN 0.627 nan 8.190 nan 0.000 0.467 161 V N 4.565 124.200 119.914 -0.466 0.000 2.715 161 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 161 V C -0.201 175.531 176.094 -0.603 0.000 1.054 161 V CA -1.093 60.877 62.300 -0.552 0.000 0.928 161 V CB 2.044 33.402 31.823 -0.775 0.000 1.007 161 V HN 0.813 nan 8.190 nan 0.000 0.437 162 K N 2.383 122.553 120.400 -0.384 0.000 2.307 162 K HA 0.700 5.020 4.320 -0.000 0.000 0.263 162 K C -1.388 175.002 176.600 -0.350 0.000 0.973 162 K CA -0.546 55.543 56.287 -0.329 0.000 0.846 162 K CB 2.138 34.521 32.500 -0.194 0.000 1.100 162 K HN 0.464 nan 8.250 nan 0.000 0.438 163 V N 2.492 122.091 119.914 -0.525 0.000 2.459 163 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 163 V C -0.193 175.597 176.094 -0.506 0.000 1.029 163 V CA -0.648 61.317 62.300 -0.557 0.000 0.874 163 V CB 1.756 33.021 31.823 -0.929 0.000 0.985 163 V HN 0.736 nan 8.190 nan 0.000 0.438 164 T N 4.248 118.655 114.554 -0.245 0.000 2.812 164 T HA 0.692 5.042 4.350 -0.000 0.000 0.282 164 T C -0.577 174.096 174.700 -0.045 0.000 0.990 164 T CA -0.393 61.626 62.100 -0.135 0.000 0.960 164 T CB 1.664 70.483 68.868 -0.082 0.000 0.948 164 T HN 0.387 nan 8.240 nan 0.000 0.438 165 V N 4.457 124.389 119.914 0.030 0.000 2.789 165 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 165 V C -0.747 175.462 176.094 0.192 0.000 1.073 165 V CA -0.890 61.499 62.300 0.148 0.000 0.921 165 V CB 2.085 34.070 31.823 0.271 0.000 1.009 165 V HN 0.802 nan 8.190 nan 0.000 0.426 166 I N 3.682 124.347 120.570 0.158 0.000 2.499 166 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 166 I C -1.649 174.472 176.117 0.007 0.000 1.048 166 I CA -0.720 60.626 61.300 0.078 0.000 1.062 166 I CB 2.125 40.125 38.000 -0.001 0.000 1.238 166 I HN 0.649 nan 8.210 nan 0.000 0.426 167 Y N 5.669 125.761 120.300 -0.348 0.000 2.491 167 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 167 Y C -0.300 175.402 175.900 -0.331 0.000 0.969 167 Y CA -0.968 56.833 58.100 -0.499 0.000 1.241 167 Y CB 0.635 38.365 38.460 -1.217 0.000 1.105 167 Y HN 0.532 nan 8.280 nan 0.000 0.503 168 D N 2.806 122.824 120.400 -0.638 0.000 2.317 168 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 168 D C 0.977 176.847 176.300 -0.716 0.000 1.174 168 D CA 0.380 54.087 54.000 -0.489 0.000 0.866 168 D CB 1.410 42.031 40.800 -0.298 0.000 1.127 168 D HN 0.558 nan 8.370 nan 0.000 0.467 169 S N 2.177 117.604 115.700 -0.454 0.000 2.387 169 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 169 S C 1.986 176.463 174.600 -0.205 0.000 1.026 169 S CA 0.975 58.994 58.200 -0.301 0.000 0.972 169 S CB -0.697 62.467 63.200 -0.060 0.000 0.814 169 S HN 0.504 nan 8.310 nan 0.000 0.477 170 S N 2.097 117.696 115.700 -0.168 0.000 2.419 170 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 170 S C 1.799 176.329 174.600 -0.116 0.000 1.019 170 S CA 1.671 59.803 58.200 -0.112 0.000 0.982 170 S CB -1.191 61.953 63.200 -0.093 0.000 0.789 170 S HN 0.884 nan 8.310 nan 0.000 0.490 171 T N -3.007 111.447 114.554 -0.166 0.000 3.058 171 T HA 0.387 4.737 4.350 -0.000 0.000 0.278 171 T C 0.211 174.814 174.700 -0.161 0.000 0.974 171 T CA -0.187 61.833 62.100 -0.134 0.000 0.893 171 T CB -0.406 68.393 68.868 -0.116 0.000 1.138 171 T HN 0.370 nan 8.240 nan 0.000 0.529 172 K N 1.447 121.678 120.400 -0.282 0.000 3.096 172 K HA -0.118 4.202 4.320 -0.000 0.000 0.266 172 K C -0.795 175.671 176.600 -0.223 0.000 1.043 172 K CA 0.674 56.779 56.287 -0.303 0.000 0.758 172 K CB -2.175 30.304 32.500 -0.036 0.000 1.260 172 K HN 0.492 nan 8.250 nan 0.000 0.481 173 T N 0.920 115.267 114.554 -0.345 0.000 2.823 173 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 173 T C -0.688 173.964 174.700 -0.080 0.000 0.998 173 T CA -0.773 61.247 62.100 -0.134 0.000 0.994 173 T CB 1.484 70.293 68.868 -0.099 0.000 0.960 173 T HN 0.192 nan 8.240 nan 0.000 0.448 174 L N 3.569 124.856 121.223 0.107 0.000 2.262 174 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 174 L C -0.393 176.549 176.870 0.120 0.000 1.035 174 L CA 0.074 55.031 54.840 0.195 0.000 0.820 174 L CB 0.678 42.905 42.059 0.281 0.000 1.204 174 L HN 0.538 nan 8.230 nan 0.000 0.424 175 S N 3.981 119.737 115.700 0.094 0.000 2.451 175 S HA 0.737 5.207 4.470 -0.000 0.000 0.301 175 S C -0.719 173.938 174.600 0.094 0.000 1.116 175 S CA -0.598 57.643 58.200 0.068 0.000 1.093 175 S CB 1.661 64.877 63.200 0.027 0.000 1.017 175 S HN 0.374 nan 8.310 nan 0.000 0.482 176 V N 2.484 122.446 119.914 0.080 0.000 2.409 176 V HA 0.688 4.808 4.120 -0.000 0.000 0.290 176 V C -0.148 175.971 176.094 0.042 0.000 1.017 176 V CA -0.780 61.568 62.300 0.081 0.000 0.841 176 V CB 1.187 33.065 31.823 0.092 0.000 1.003 176 V HN 0.960 nan 8.190 nan 0.000 0.426 177 A N 5.003 127.836 122.820 0.021 0.000 2.256 177 A HA 0.782 5.102 4.320 -0.000 0.000 0.317 177 A C -0.515 177.057 177.584 -0.021 0.000 1.318 177 A CA -0.466 51.573 52.037 0.002 0.000 0.894 177 A CB 0.980 19.975 19.000 -0.008 0.000 1.165 177 A HN 0.660 nan 8.150 nan 0.000 0.525 178 V N 3.073 122.982 119.914 -0.008 0.000 2.350 178 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 178 V C 0.295 176.381 176.094 -0.012 0.000 1.028 178 V CA -0.145 62.135 62.300 -0.034 0.000 0.860 178 V CB 1.360 33.143 31.823 -0.067 0.000 0.990 178 V HN 0.841 nan 8.190 nan 0.000 0.453 179 T N 5.387 119.910 114.554 -0.052 0.000 2.910 179 T HA 0.288 4.638 4.350 -0.000 0.000 0.323 179 T C 0.306 175.002 174.700 -0.006 0.000 1.091 179 T CA -0.376 61.711 62.100 -0.022 0.000 0.960 179 T CB -0.091 68.746 68.868 -0.051 0.000 1.024 179 T HN 0.665 nan 8.240 nan 0.000 0.509 180 N N 1.822 120.572 118.700 0.083 0.000 2.260 180 N HA 0.060 4.800 4.740 -0.000 0.000 0.230 180 N C 1.257 176.795 175.510 0.048 0.000 1.323 180 N CA -0.263 52.864 53.050 0.127 0.000 0.897 180 N CB 0.423 39.034 38.487 0.207 0.000 1.146 180 N HN 0.500 nan 8.380 nan 0.000 0.460 181 D N -0.077 120.350 120.400 0.045 0.000 2.088 181 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 181 D C 1.203 177.510 176.300 0.012 0.000 0.992 181 D CA 1.733 55.739 54.000 0.010 0.000 0.831 181 D CB -0.260 40.545 40.800 0.008 0.000 0.973 181 D HN 0.756 nan 8.370 nan 0.000 0.447 182 N N -1.703 117.011 118.700 0.022 0.000 2.513 182 N HA -0.082 4.658 4.740 -0.000 0.000 0.187 182 N C 1.391 176.912 175.510 0.019 0.000 1.056 182 N CA 0.997 54.058 53.050 0.018 0.000 0.907 182 N CB 0.222 38.721 38.487 0.020 0.000 0.954 182 N HN 0.372 nan 8.380 nan 0.000 0.445 183 G N 0.138 108.953 108.800 0.024 0.000 2.481 183 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.200 183 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.200 183 G C -0.483 174.435 174.900 0.030 0.000 1.012 183 G CA 0.031 45.143 45.100 0.020 0.000 0.676 183 G HN 0.394 nan 8.290 nan 0.000 0.488 184 D N 1.477 121.904 120.400 0.045 0.000 2.362 184 D HA 0.493 5.133 4.640 -0.000 0.000 0.238 184 D C 1.082 177.424 176.300 0.071 0.000 1.212 184 D CA 0.887 54.921 54.000 0.057 0.000 0.902 184 D CB 1.144 41.987 40.800 0.071 0.000 1.180 184 D HN 0.906 nan 8.370 nan 0.000 0.445 185 I N -3.218 117.394 120.570 0.070 0.000 2.846 185 I HA 0.576 4.746 4.170 -0.000 0.000 0.307 185 I C -0.828 175.349 176.117 0.099 0.000 1.053 185 I CA -0.630 60.713 61.300 0.071 0.000 1.050 185 I CB 2.463 40.486 38.000 0.038 0.000 1.239 185 I HN 0.008 nan 8.210 nan 0.000 0.439 186 T N 2.462 117.077 114.554 0.101 0.000 2.881 186 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 186 T C -0.190 174.549 174.700 0.066 0.000 0.990 186 T CA -0.577 61.595 62.100 0.119 0.000 0.976 186 T CB 1.421 70.412 68.868 0.205 0.000 0.970 186 T HN 0.885 nan 8.240 nan 0.000 0.438 187 T N 1.116 115.707 114.554 0.061 0.000 2.950 187 T HA 0.897 5.247 4.350 -0.000 0.000 0.288 187 T C -0.385 174.343 174.700 0.046 0.000 1.035 187 T CA -0.934 61.191 62.100 0.043 0.000 1.028 187 T CB 1.708 70.597 68.868 0.035 0.000 1.109 187 T HN 0.699 nan 8.240 nan 0.000 0.514 188 I N -0.268 120.325 120.570 0.038 0.000 2.842 188 I HA 0.637 4.807 4.170 -0.000 0.000 0.296 188 I C -1.833 174.311 176.117 0.044 0.000 1.538 188 I CA -0.791 60.534 61.300 0.041 0.000 0.994 188 I CB 1.576 39.596 38.000 0.034 0.000 1.372 188 I HN 1.219 nan 8.210 nan 0.000 0.478 189 A N 4.117 126.964 122.820 0.046 0.000 2.557 189 A HA 0.912 5.232 4.320 -0.000 0.000 0.292 189 A C -1.558 176.056 177.584 0.051 0.000 1.139 189 A CA -0.348 51.719 52.037 0.050 0.000 0.665 189 A CB 2.094 21.114 19.000 0.034 0.000 1.285 189 A HN 0.761 nan 8.150 nan 0.000 0.433 190 Q N -1.100 118.734 119.800 0.056 0.000 2.903 190 Q HA 0.456 4.796 4.340 -0.000 0.000 0.277 190 Q C -2.334 173.702 176.000 0.060 0.000 0.933 190 Q CA -0.406 55.429 55.803 0.054 0.000 0.822 190 Q CB 1.176 29.952 28.738 0.063 0.000 1.693 190 Q HN 1.213 nan 8.270 nan 0.000 0.447 191 V N 1.998 121.940 119.914 0.046 0.000 2.383 191 V HA 0.793 4.913 4.120 -0.000 0.000 0.275 191 V C -0.521 175.615 176.094 0.071 0.000 1.036 191 V CA -0.558 61.770 62.300 0.046 0.000 0.889 191 V CB 1.261 33.095 31.823 0.017 0.000 0.985 191 V HN 0.546 nan 8.190 nan 0.000 0.459 192 V N 3.717 123.707 119.914 0.126 0.000 2.532 192 V HA 0.292 4.412 4.120 -0.000 0.000 0.294 192 V C -0.550 175.629 176.094 0.141 0.000 1.036 192 V CA -0.578 61.792 62.300 0.116 0.000 0.876 192 V CB 1.967 33.862 31.823 0.120 0.000 1.012 192 V HN 0.906 nan 8.190 nan 0.000 0.432 193 D N 5.011 125.443 120.400 0.052 0.000 2.383 193 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 193 D C 1.202 177.466 176.300 -0.061 0.000 1.263 193 D CA 0.021 54.029 54.000 0.013 0.000 0.936 193 D CB 0.908 41.679 40.800 -0.048 0.000 1.053 193 D HN 0.458 nan 8.370 nan 0.000 0.507 194 L N 3.625 124.807 121.223 -0.067 0.000 1.955 194 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 194 L C 2.575 179.271 176.870 -0.290 0.000 1.072 194 L CA 1.071 55.825 54.840 -0.144 0.000 0.755 194 L CB -0.780 41.179 42.059 -0.165 0.000 0.888 194 L HN 0.410 nan 8.230 nan 0.000 0.432 195 K N 0.654 120.727 120.400 -0.545 0.000 2.159 195 K HA -0.296 4.024 4.320 -0.000 0.000 0.217 195 K C 1.547 177.549 176.600 -0.996 0.000 1.048 195 K CA 2.316 57.805 56.287 -1.331 0.000 0.941 195 K CB -0.208 31.768 32.500 -0.874 0.000 0.738 195 K HN 0.411 nan 8.250 nan 0.000 0.469 196 A N -0.702 121.838 122.820 -0.467 0.000 2.415 196 A HA 0.118 4.438 4.320 -0.000 0.000 0.248 196 A C 0.975 178.486 177.584 -0.121 0.000 1.299 196 A CA -0.059 51.819 52.037 -0.266 0.000 0.899 196 A CB 0.306 19.197 19.000 -0.183 0.000 0.997 196 A HN 0.155 nan 8.150 nan 0.000 0.506 197 K N -1.082 119.262 120.400 -0.093 0.000 2.502 197 K HA 0.448 4.768 4.320 -0.000 0.000 0.211 197 K C -0.244 176.408 176.600 0.087 0.000 1.259 197 K CA 0.442 56.736 56.287 0.012 0.000 0.983 197 K CB 0.585 33.073 32.500 -0.019 0.000 1.054 197 K HN 0.429 nan 8.250 nan 0.000 0.572 198 L N 1.660 122.925 121.223 0.070 0.000 2.409 198 L HA 0.450 4.790 4.340 -0.000 0.000 0.255 198 L C -2.500 174.584 176.870 0.356 0.000 1.027 198 L CA -2.191 52.696 54.840 0.079 0.000 0.834 198 L CB 2.635 44.705 42.059 0.019 0.000 1.426 198 L HN -0.189 nan 8.230 nan 0.000 0.411 199 P HA 0.073 nan 4.420 nan 0.000 0.273 199 P C 0.021 177.314 177.300 -0.012 0.000 1.250 199 P CA -0.149 63.073 63.100 0.202 0.000 0.793 199 P CB 0.767 32.473 31.700 0.010 0.000 1.011 200 E N 0.299 120.103 120.200 -0.659 0.000 2.086 200 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 200 E C 0.703 176.864 176.600 -0.731 0.000 1.012 200 E CA 1.454 56.980 56.400 -1.457 0.000 0.812 200 E CB -0.102 28.995 29.700 -1.004 0.000 0.743 200 E HN 0.510 nan 8.360 nan 0.000 0.453 201 R N 0.174 120.450 120.500 -0.373 0.000 2.445 201 R HA 0.500 4.840 4.340 -0.000 0.000 0.308 201 R C -0.378 175.818 176.300 -0.175 0.000 0.961 201 R CA -0.650 55.318 56.100 -0.220 0.000 0.862 201 R CB 1.724 31.925 30.300 -0.164 0.000 1.144 201 R HN -0.061 nan 8.270 nan 0.000 0.447 202 V N -1.424 118.370 119.914 -0.200 0.000 3.167 202 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 202 V C -0.952 174.943 176.094 -0.331 0.000 1.207 202 V CA -1.322 60.828 62.300 -0.249 0.000 1.059 202 V CB 2.355 34.004 31.823 -0.289 0.000 1.079 202 V HN 0.784 nan 8.190 nan 0.000 0.446 203 K N 1.045 121.252 120.400 -0.322 0.000 2.292 203 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 203 K C -1.629 174.700 176.600 -0.451 0.000 0.940 203 K CA -0.308 55.806 56.287 -0.288 0.000 0.811 203 K CB 1.924 34.335 32.500 -0.149 0.000 1.120 203 K HN 0.602 nan 8.250 nan 0.000 0.428 204 F N 0.831 120.594 119.950 -0.311 0.000 2.396 204 F HA 0.532 5.059 4.527 -0.000 0.000 0.343 204 F C 1.130 176.577 175.800 -0.588 0.000 1.104 204 F CA 0.084 57.777 58.000 -0.512 0.000 1.161 204 F CB 1.697 40.447 39.000 -0.417 0.000 1.146 204 F HN 0.590 nan 8.300 nan 0.000 0.522 205 G N 1.765 109.931 108.800 -1.057 0.000 2.550 205 G HA2 0.600 4.560 3.960 -0.000 0.000 0.293 205 G HA3 0.600 4.560 3.960 -0.000 0.000 0.293 205 G C -2.171 171.922 174.900 -1.346 0.000 1.402 205 G CA -0.800 43.615 45.100 -1.140 0.000 0.784 205 G HN 0.340 nan 8.290 nan 0.000 0.482 206 F N 0.191 119.823 119.950 -0.530 0.000 2.522 206 F HA 0.799 5.326 4.527 -0.000 0.000 0.324 206 F C 0.586 176.397 175.800 0.018 0.000 1.077 206 F CA -0.628 57.224 58.000 -0.246 0.000 0.944 206 F CB 2.747 41.530 39.000 -0.362 0.000 1.175 206 F HN 0.521 nan 8.300 nan 0.000 0.468 207 S N 1.540 117.402 115.700 0.270 0.000 2.541 207 S HA 0.919 5.389 4.470 -0.000 0.000 0.271 207 S C -1.311 173.282 174.600 -0.011 0.000 1.133 207 S CA -0.296 57.964 58.200 0.099 0.000 0.876 207 S CB 1.465 64.662 63.200 -0.004 0.000 1.105 207 S HN 0.994 nan 8.310 nan 0.000 0.470 208 A N 1.779 124.524 122.820 -0.126 0.000 2.524 208 A HA 1.005 5.325 4.320 -0.000 0.000 0.286 208 A C -0.720 176.673 177.584 -0.318 0.000 1.203 208 A CA -0.328 51.528 52.037 -0.300 0.000 0.736 208 A CB 1.423 20.084 19.000 -0.566 0.000 1.322 208 A HN 1.930 nan 8.150 nan 0.000 0.424 209 S N -1.390 114.065 115.700 -0.409 0.000 2.558 209 S HA 0.686 5.156 4.470 -0.000 0.000 0.277 209 S C -0.620 173.911 174.600 -0.115 0.000 1.143 209 S CA -0.053 58.026 58.200 -0.203 0.000 0.865 209 S CB 1.035 64.177 63.200 -0.097 0.000 1.102 209 S HN 2.201 nan 8.310 nan 0.000 0.454 210 G N 1.561 110.339 108.800 -0.036 0.000 2.730 210 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 210 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 210 G C 0.241 175.184 174.900 0.071 0.000 1.456 210 G CA -0.106 45.024 45.100 0.050 0.000 0.996 210 G HN 1.220 nan 8.290 nan 0.000 0.528 211 S N 2.722 118.487 115.700 0.108 0.000 2.782 211 S HA -0.011 4.459 4.470 -0.000 0.000 0.237 211 S C 1.642 176.307 174.600 0.108 0.000 1.491 211 S CA 0.798 59.066 58.200 0.113 0.000 1.304 211 S CB -0.219 63.071 63.200 0.149 0.000 0.598 211 S HN 0.691 nan 8.310 nan 0.000 0.401 212 L N -1.095 120.192 121.223 0.107 0.000 2.526 212 L HA 0.418 4.758 4.340 -0.000 0.000 0.210 212 L C 1.916 178.846 176.870 0.099 0.000 1.048 212 L CA 0.811 55.710 54.840 0.098 0.000 0.852 212 L CB -0.276 41.820 42.059 0.061 0.000 1.128 212 L HN 0.745 nan 8.230 nan 0.000 0.482 213 G N -0.512 108.324 108.800 0.059 0.000 3.453 213 G HA2 0.365 4.325 3.960 -0.000 0.000 0.263 213 G HA3 0.365 4.325 3.960 -0.000 0.000 0.263 213 G C 0.325 175.241 174.900 0.026 0.000 1.060 213 G CA 0.436 45.516 45.100 -0.034 0.000 0.793 213 G HN 0.395 nan 8.290 nan 0.000 0.532 214 G N 0.387 109.267 108.800 0.133 0.000 2.753 214 G HA2 0.636 4.596 3.960 -0.000 0.000 0.282 214 G HA3 0.636 4.596 3.960 -0.000 0.000 0.282 214 G C -0.842 174.160 174.900 0.170 0.000 1.512 214 G CA -0.712 44.453 45.100 0.108 0.000 1.076 214 G HN 0.217 nan 8.290 nan 0.000 0.545 215 R N 1.020 121.628 120.500 0.181 0.000 2.668 215 R HA 0.655 4.995 4.340 -0.000 0.000 0.272 215 R C -0.618 175.690 176.300 0.013 0.000 1.019 215 R CA -0.909 55.233 56.100 0.070 0.000 0.894 215 R CB 2.528 32.782 30.300 -0.076 0.000 1.228 215 R HN 0.773 nan 8.270 nan 0.000 0.460 216 Q N 1.164 120.998 119.800 0.057 0.000 2.814 216 Q HA 0.543 4.883 4.340 -0.000 0.000 0.322 216 Q C -1.140 174.866 176.000 0.010 0.000 0.888 216 Q CA -1.020 54.770 55.803 -0.022 0.000 0.768 216 Q CB 1.344 30.031 28.738 -0.086 0.000 1.443 216 Q HN 0.441 nan 8.270 nan 0.000 0.497 217 I N 1.261 121.786 120.570 -0.075 0.000 2.336 217 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 217 I C -0.993 175.056 176.117 -0.112 0.000 0.991 217 I CA -0.842 60.453 61.300 -0.009 0.000 1.227 217 I CB 0.842 38.832 38.000 -0.016 0.000 1.366 217 I HN 0.526 nan 8.210 nan 0.000 0.466 218 H N 6.475 125.541 119.070 -0.006 0.000 2.691 218 H HA 0.523 5.079 4.556 -0.000 0.000 0.281 218 H C -0.732 174.585 175.328 -0.019 0.000 1.121 218 H CA -0.341 55.701 56.048 -0.010 0.000 1.254 218 H CB 0.625 30.368 29.762 -0.031 0.000 1.390 218 H HN 0.383 nan 8.280 nan 0.000 0.491 219 L N 3.687 124.958 121.223 0.080 0.000 2.309 219 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 219 L C -0.411 176.490 176.870 0.051 0.000 1.036 219 L CA -0.796 54.080 54.840 0.059 0.000 0.806 219 L CB 1.420 43.518 42.059 0.064 0.000 1.220 219 L HN 0.466 nan 8.230 nan 0.000 0.429 220 I N 3.069 123.635 120.570 -0.007 0.000 2.389 220 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 220 I C 0.710 176.928 176.117 0.167 0.000 0.999 220 I CA -0.148 61.121 61.300 -0.052 0.000 1.129 220 I CB 1.613 39.389 38.000 -0.373 0.000 1.288 220 I HN 0.692 nan 8.210 nan 0.000 0.444 221 R N 2.832 123.439 120.500 0.179 0.000 2.206 221 R HA 0.144 4.484 4.340 -0.000 0.000 0.198 221 R C 0.212 176.643 176.300 0.218 0.000 0.986 221 R CA 0.319 56.537 56.100 0.197 0.000 1.029 221 R CB 0.466 30.824 30.300 0.097 0.000 0.966 221 R HN 0.780 nan 8.270 nan 0.000 0.487 222 S N -1.703 114.166 115.700 0.283 0.000 2.567 222 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 222 S C -2.183 172.753 174.600 0.560 0.000 1.152 222 S CA -0.995 57.378 58.200 0.289 0.000 0.835 222 S CB 1.790 65.092 63.200 0.170 0.000 1.115 222 S HN 0.216 nan 8.310 nan 0.000 0.459 223 W N 2.378 123.890 121.300 0.353 0.000 3.544 223 W HA 0.642 5.302 4.660 -0.000 0.000 0.326 223 W C -1.273 175.411 176.519 0.275 0.000 1.137 223 W CA -0.290 57.338 57.345 0.472 0.000 1.252 223 W CB 1.625 31.555 29.460 0.782 0.000 1.302 223 W HN 1.218 nan 8.180 nan 0.000 0.467 224 S N 4.450 120.216 115.700 0.109 0.000 2.542 224 S HA 0.906 5.376 4.470 -0.000 0.000 0.293 224 S C -1.445 172.820 174.600 -0.558 0.000 1.089 224 S CA -0.592 57.408 58.200 -0.333 0.000 0.961 224 S CB 2.737 65.846 63.200 -0.152 0.000 1.062 224 S HN 0.646 nan 8.310 nan 0.000 0.483 225 F N 0.516 119.760 119.950 -1.177 0.000 2.672 225 F HA 0.639 5.166 4.527 0.000 0.000 0.311 225 F C -1.651 173.642 175.800 -0.846 0.000 1.113 225 F CA -0.073 57.277 58.000 -1.085 0.000 0.996 225 F CB 1.743 39.781 39.000 -1.603 0.000 1.286 225 F HN 0.747 nan 8.300 nan 0.000 0.441 226 T N 3.492 117.424 114.554 -1.038 0.000 3.071 226 T HA 0.587 4.937 4.350 -0.000 0.000 0.311 226 T C -1.375 172.905 174.700 -0.701 0.000 1.042 226 T CA -0.780 60.958 62.100 -0.603 0.000 1.028 226 T CB 1.444 70.114 68.868 -0.330 0.000 1.068 226 T HN 0.709 nan 8.240 nan 0.000 0.451 227 S N 1.799 117.322 115.700 -0.296 0.000 2.521 227 S HA 0.834 5.304 4.470 -0.000 0.000 0.295 227 S C -0.665 173.988 174.600 0.087 0.000 1.098 227 S CA -0.783 57.407 58.200 -0.018 0.000 0.999 227 S CB 1.772 65.165 63.200 0.320 0.000 1.034 227 S HN 0.518 nan 8.310 nan 0.000 0.483 228 T N 3.298 117.912 114.554 0.099 0.000 2.848 228 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 228 T C -1.323 173.446 174.700 0.116 0.000 0.995 228 T CA -0.498 61.653 62.100 0.084 0.000 0.970 228 T CB 1.258 70.148 68.868 0.036 0.000 0.976 228 T HN 0.624 nan 8.240 nan 0.000 0.441 229 L N 4.079 125.369 121.223 0.111 0.000 2.349 229 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 229 L C -1.139 175.781 176.870 0.083 0.000 0.996 229 L CA -0.765 54.145 54.840 0.118 0.000 0.825 229 L CB 0.911 43.052 42.059 0.136 0.000 1.243 229 L HN 0.566 nan 8.230 nan 0.000 0.412 230 I N 3.588 124.203 120.570 0.076 0.000 2.529 230 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 230 I C 0.563 176.714 176.117 0.057 0.000 1.082 230 I CA 0.445 61.778 61.300 0.056 0.000 1.406 230 I CB 1.354 39.381 38.000 0.045 0.000 1.405 230 I HN 0.740 nan 8.210 nan 0.000 0.548 231 T N 0.998 115.579 114.554 0.045 0.000 3.504 231 T HA 0.597 4.947 4.350 -0.000 0.000 0.286 231 T C -0.155 174.564 174.700 0.032 0.000 1.530 231 T CA -0.626 61.499 62.100 0.041 0.000 1.652 231 T CB 0.181 69.072 68.868 0.037 0.000 0.895 231 T HN 0.765 nan 8.240 nan 0.000 0.674 232 T N 0.000 114.573 114.554 0.031 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.114 62.100 0.024 0.000 1.349 232 T CB 0.000 68.880 68.868 0.019 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658