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_D 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 19.013 19.000 0.022 0.000 0.831 2 E N 1.784 122.010 120.200 0.043 0.000 2.073 2 E HA 0.558 4.908 4.350 -0.001 0.000 0.269 2 E C -0.777 175.856 176.600 0.055 0.000 0.917 2 E CA -0.133 56.296 56.400 0.048 0.000 0.757 2 E CB 0.907 30.641 29.700 0.056 0.000 1.111 2 E HN 0.560 nan 8.360 nan 0.000 0.410 3 T N 2.953 117.533 114.554 0.043 0.000 2.823 3 T HA 0.399 4.748 4.350 -0.001 0.000 0.279 3 T C -0.765 173.967 174.700 0.053 0.000 0.998 3 T CA -0.517 61.606 62.100 0.038 0.000 0.994 3 T CB 1.498 70.371 68.868 0.008 0.000 0.960 3 T HN 0.187 nan 8.240 nan 0.000 0.448 4 V N 3.479 123.437 119.914 0.074 0.000 2.444 4 V HA 0.770 4.890 4.120 -0.001 0.000 0.294 4 V C -0.284 175.851 176.094 0.068 0.000 1.022 4 V CA -0.681 61.690 62.300 0.119 0.000 0.850 4 V CB 1.614 33.564 31.823 0.213 0.000 0.992 4 V HN 1.043 nan 8.190 nan 0.000 0.426 5 S N 5.381 121.096 115.700 0.025 0.000 2.546 5 S HA 0.920 5.390 4.470 -0.001 0.000 0.272 5 S C -1.105 173.436 174.600 -0.098 0.000 1.140 5 S CA -0.655 57.472 58.200 -0.122 0.000 0.920 5 S CB 2.053 65.163 63.200 -0.150 0.000 1.083 5 S HN 0.951 nan 8.310 nan 0.000 0.476 6 F N -0.021 119.760 119.950 -0.282 0.000 2.662 6 F HA 0.878 5.405 4.527 -0.001 0.000 0.312 6 F C -1.125 174.392 175.800 -0.472 0.000 1.113 6 F CA -0.983 56.750 58.000 -0.444 0.000 0.951 6 F CB 1.368 39.977 39.000 -0.653 0.000 1.344 6 F HN 0.678 nan 8.300 nan 0.000 0.462 7 N N 0.900 119.405 118.700 -0.324 0.000 2.519 7 N HA 0.472 5.212 4.740 -0.001 0.000 0.291 7 N C -2.377 172.910 175.510 -0.373 0.000 1.107 7 N CA -0.499 52.394 53.050 -0.262 0.000 0.904 7 N CB 1.129 39.516 38.487 -0.167 0.000 1.500 7 N HN 0.596 nan 8.380 nan 0.000 0.510 8 F N 2.234 122.225 119.950 0.067 0.000 2.426 8 F HA 0.477 5.003 4.527 -0.001 0.000 0.348 8 F C 1.393 177.088 175.800 -0.175 0.000 1.124 8 F CA -0.792 57.129 58.000 -0.132 0.000 1.008 8 F CB 1.565 40.371 39.000 -0.324 0.000 1.139 8 F HN 0.445 nan 8.300 nan 0.000 0.452 9 N N 0.914 119.603 118.700 -0.017 0.000 2.325 9 N HA 0.033 4.772 4.740 -0.001 0.000 0.182 9 N C -0.367 175.109 175.510 -0.057 0.000 1.088 9 N CA 0.329 53.376 53.050 -0.006 0.000 0.879 9 N CB 0.599 39.090 38.487 0.007 0.000 0.983 9 N HN 0.576 nan 8.380 nan 0.000 0.471 10 S N -0.636 114.953 115.700 -0.185 0.000 2.558 10 S HA 0.569 5.039 4.470 -0.001 0.000 0.277 10 S C -1.234 173.188 174.600 -0.297 0.000 1.143 10 S CA -0.910 57.200 58.200 -0.150 0.000 0.865 10 S CB 0.755 63.963 63.200 0.013 0.000 1.102 10 S HN -0.049 nan 8.310 nan 0.000 0.454 11 F N 1.549 121.599 119.950 0.167 0.000 2.497 11 F HA 0.859 5.385 4.527 -0.001 0.000 0.331 11 F C 0.882 176.764 175.800 0.136 0.000 1.060 11 F CA -0.327 57.760 58.000 0.145 0.000 0.989 11 F CB 2.186 41.252 39.000 0.111 0.000 1.245 11 F HN 0.916 nan 8.300 nan 0.000 0.486 12 S N -0.925 114.976 115.700 0.335 0.000 2.546 12 S HA 0.371 4.840 4.470 -0.001 0.000 0.274 12 S C 0.020 174.772 174.600 0.253 0.000 1.121 12 S CA -0.883 57.452 58.200 0.224 0.000 0.887 12 S CB 1.775 65.072 63.200 0.162 0.000 1.094 12 S HN 0.694 nan 8.310 nan 0.000 0.474 13 E N 1.977 122.261 120.200 0.141 0.000 2.077 13 E HA -0.051 4.299 4.350 -0.001 0.000 0.193 13 E C 1.295 178.017 176.600 0.203 0.000 0.989 13 E CA 1.183 57.652 56.400 0.116 0.000 0.800 13 E CB -0.372 29.319 29.700 -0.015 0.000 0.746 13 E HN 0.842 nan 8.360 nan 0.000 0.452 14 G N 1.580 110.466 108.800 0.143 0.000 3.639 14 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.279 14 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.279 14 G C -0.360 174.611 174.900 0.118 0.000 1.312 14 G CA -0.431 44.741 45.100 0.121 0.000 1.355 14 G HN 0.055 nan 8.290 nan 0.000 0.595 15 N N 0.967 119.759 118.700 0.154 0.000 2.485 15 N HA 0.244 4.983 4.740 -0.001 0.000 0.243 15 N C -1.260 174.270 175.510 0.033 0.000 0.987 15 N CA -1.905 51.211 53.050 0.110 0.000 0.940 15 N CB 2.110 40.693 38.487 0.160 0.000 1.122 15 N HN -0.066 nan 8.380 nan 0.000 0.509 16 P HA -0.104 nan 4.420 nan 0.000 0.226 16 P C 0.558 177.788 177.300 -0.116 0.000 1.146 16 P CA 0.670 63.742 63.100 -0.048 0.000 0.773 16 P CB 0.223 31.903 31.700 -0.033 0.000 0.772 17 A N -0.744 122.023 122.820 -0.089 0.000 2.238 17 A HA 0.181 4.501 4.320 -0.001 0.000 0.208 17 A C 1.142 178.562 177.584 -0.272 0.000 1.177 17 A CA 0.233 52.160 52.037 -0.182 0.000 0.804 17 A CB -0.453 18.579 19.000 0.054 0.000 0.823 17 A HN 0.169 nan 8.150 nan 0.000 0.482 18 I N 0.342 120.753 120.570 -0.264 0.000 2.545 18 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 18 I C -1.128 174.648 176.117 -0.569 0.000 1.040 18 I CA -0.749 60.297 61.300 -0.424 0.000 1.068 18 I CB 1.967 39.670 38.000 -0.494 0.000 1.251 18 I HN 0.049 nan 8.210 nan 0.000 0.424 19 N N 5.288 123.674 118.700 -0.524 0.000 2.408 19 N HA 0.474 5.214 4.740 -0.001 0.000 0.280 19 N C -1.403 173.817 175.510 -0.483 0.000 1.002 19 N CA -0.324 52.481 53.050 -0.408 0.000 0.907 19 N CB 1.862 40.215 38.487 -0.223 0.000 1.161 19 N HN 0.244 nan 8.380 nan 0.000 0.488 20 F N 1.230 121.156 119.950 -0.040 0.000 2.436 20 F HA 0.381 4.907 4.527 -0.000 0.000 0.340 20 F C 0.624 176.405 175.800 -0.031 0.000 1.113 20 F CA -0.564 57.413 58.000 -0.039 0.000 1.022 20 F CB 1.368 40.345 39.000 -0.038 0.000 1.128 20 F HN 0.113 nan 8.300 nan 0.000 0.466 21 Q N 1.445 121.330 119.800 0.140 0.000 2.375 21 Q HA 0.638 4.977 4.340 -0.001 0.000 0.271 21 Q C 0.301 176.332 176.000 0.052 0.000 1.074 21 Q CA -0.674 55.171 55.803 0.070 0.000 0.808 21 Q CB 2.695 31.456 28.738 0.038 0.000 1.327 21 Q HN 0.932 nan 8.270 nan 0.000 0.441 22 G N 2.115 110.930 108.800 0.025 0.000 2.539 22 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 22 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 22 G C -0.252 174.645 174.900 -0.005 0.000 1.233 22 G CA -0.019 45.081 45.100 0.001 0.000 0.936 22 G HN 0.743 nan 8.290 nan 0.000 0.571 23 D N 0.708 121.095 120.400 -0.021 0.000 2.338 23 D HA 0.198 4.838 4.640 -0.001 0.000 0.239 23 D C 1.488 177.762 176.300 -0.044 0.000 1.095 23 D CA 0.554 54.535 54.000 -0.033 0.000 0.888 23 D CB -0.197 40.581 40.800 -0.037 0.000 0.899 23 D HN 0.462 nan 8.370 nan 0.000 0.525 24 V N 0.465 120.359 119.914 -0.033 0.000 3.032 24 V HA 0.116 4.236 4.120 -0.001 0.000 0.307 24 V C 0.889 176.887 176.094 -0.160 0.000 1.097 24 V CA 0.418 62.683 62.300 -0.058 0.000 1.191 24 V CB 1.142 32.991 31.823 0.042 0.000 0.964 24 V HN 0.071 nan 8.190 nan 0.000 0.494 25 T N 2.832 117.273 114.554 -0.187 0.000 3.041 25 T HA 0.462 4.812 4.350 -0.001 0.000 0.321 25 T C -1.182 173.394 174.700 -0.206 0.000 1.184 25 T CA -0.392 61.578 62.100 -0.218 0.000 1.050 25 T CB 1.454 70.249 68.868 -0.122 0.000 1.159 25 T HN 0.407 nan 8.240 nan 0.000 0.469 26 V N 6.568 126.341 119.914 -0.234 0.000 2.348 26 V HA 0.431 4.550 4.120 -0.001 0.000 0.270 26 V C 0.631 176.698 176.094 -0.045 0.000 1.037 26 V CA -0.708 61.523 62.300 -0.115 0.000 0.872 26 V CB 0.677 32.441 31.823 -0.098 0.000 1.002 26 V HN 0.760 nan 8.190 nan 0.000 0.464 27 L N 3.622 124.842 121.223 -0.005 0.000 2.476 27 L HA 0.162 4.501 4.340 -0.001 0.000 0.264 27 L C 1.864 178.752 176.870 0.029 0.000 1.224 27 L CA 0.064 54.910 54.840 0.010 0.000 0.821 27 L CB 0.595 42.667 42.059 0.022 0.000 1.101 27 L HN 0.806 nan 8.230 nan 0.000 0.488 28 S N -0.314 115.400 115.700 0.024 0.000 2.474 28 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 28 S C 1.145 175.771 174.600 0.043 0.000 0.997 28 S CA 0.875 59.093 58.200 0.030 0.000 0.949 28 S CB -0.556 62.656 63.200 0.021 0.000 0.766 28 S HN 0.852 nan 8.310 nan 0.000 0.517 29 N N 1.088 119.818 118.700 0.050 0.000 2.336 29 N HA 0.240 4.979 4.740 -0.001 0.000 0.189 29 N C 1.234 176.795 175.510 0.084 0.000 1.113 29 N CA 0.694 53.779 53.050 0.058 0.000 0.858 29 N CB -0.318 38.200 38.487 0.053 0.000 0.970 29 N HN 0.563 nan 8.380 nan 0.000 0.471 30 G N -0.326 108.537 108.800 0.106 0.000 2.213 30 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.236 30 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.236 30 G C -0.365 174.693 174.900 0.263 0.000 0.991 30 G CA -0.147 45.050 45.100 0.162 0.000 0.629 30 G HN 0.530 nan 8.290 nan 0.000 0.517 31 N N 0.152 118.969 118.700 0.195 0.000 2.503 31 N HA 0.538 5.277 4.740 -0.001 0.000 0.267 31 N C -0.113 175.471 175.510 0.123 0.000 1.214 31 N CA -0.190 52.980 53.050 0.200 0.000 0.959 31 N CB 1.049 39.607 38.487 0.119 0.000 1.142 31 N HN 0.234 nan 8.380 nan 0.000 0.455 32 I N 1.388 121.978 120.570 0.033 0.000 2.336 32 I HA 0.087 4.257 4.170 -0.001 0.000 0.292 32 I C 0.004 176.087 176.117 -0.058 0.000 0.991 32 I CA -0.345 60.906 61.300 -0.080 0.000 1.227 32 I CB 1.402 39.232 38.000 -0.284 0.000 1.366 32 I HN 0.442 nan 8.210 nan 0.000 0.466 33 Q N 6.090 125.863 119.800 -0.045 0.000 2.340 33 Q HA 0.349 4.689 4.340 -0.001 0.000 0.259 33 Q C 0.117 176.102 176.000 -0.025 0.000 0.964 33 Q CA -0.490 55.303 55.803 -0.017 0.000 0.900 33 Q CB 1.414 30.143 28.738 -0.014 0.000 1.228 33 Q HN 0.735 nan 8.270 nan 0.000 0.449 34 L N 2.171 123.392 121.223 -0.004 0.000 2.109 34 L HA 0.028 4.368 4.340 -0.001 0.000 0.207 34 L C 1.068 177.924 176.870 -0.024 0.000 1.086 34 L CA 0.889 55.715 54.840 -0.025 0.000 0.760 34 L CB -0.203 41.821 42.059 -0.059 0.000 0.910 34 L HN 0.661 nan 8.230 nan 0.000 0.437 35 T N -3.643 110.922 114.554 0.020 0.000 2.932 35 T HA 0.293 4.643 4.350 -0.001 0.000 0.289 35 T C -0.304 174.395 174.700 -0.003 0.000 1.039 35 T CA -0.817 61.286 62.100 0.007 0.000 1.024 35 T CB 2.166 71.058 68.868 0.040 0.000 1.090 35 T HN -0.118 nan 8.240 nan 0.000 0.496 36 N N 1.437 120.120 118.700 -0.028 0.000 2.414 36 N HA 0.158 4.898 4.740 -0.001 0.000 0.256 36 N C 0.544 176.016 175.510 -0.062 0.000 1.029 36 N CA -0.705 52.321 53.050 -0.040 0.000 0.948 36 N CB 0.844 39.305 38.487 -0.043 0.000 1.102 36 N HN 0.459 nan 8.380 nan 0.000 0.496 37 L N 3.216 124.399 121.223 -0.067 0.000 2.456 37 L HA 0.013 4.353 4.340 -0.001 0.000 0.224 37 L C 1.462 178.240 176.870 -0.153 0.000 1.148 37 L CA 0.954 55.722 54.840 -0.119 0.000 0.825 37 L CB -0.572 41.440 42.059 -0.080 0.000 0.937 37 L HN 0.584 nan 8.230 nan 0.000 0.450 38 N N -1.147 117.500 118.700 -0.088 0.000 2.220 38 N HA 0.050 4.790 4.740 -0.001 0.000 0.195 38 N C 0.489 175.966 175.510 -0.055 0.000 1.123 38 N CA 0.108 53.122 53.050 -0.059 0.000 0.874 38 N CB 0.966 39.440 38.487 -0.022 0.000 0.995 38 N HN 0.306 nan 8.380 nan 0.000 0.498 39 K N 0.901 121.260 120.400 -0.068 0.000 2.110 39 K HA 0.336 4.655 4.320 -0.001 0.000 0.263 39 K C 0.593 177.155 176.600 -0.064 0.000 0.975 39 K CA -0.439 55.817 56.287 -0.052 0.000 0.895 39 K CB 2.231 34.704 32.500 -0.045 0.000 1.060 39 K HN -0.293 nan 8.250 nan 0.000 0.448 40 V N 2.113 122.003 119.914 -0.041 0.000 4.373 40 V HA -0.166 3.953 4.120 -0.001 0.000 0.261 40 V C 0.396 176.463 176.094 -0.045 0.000 0.886 40 V CA 0.182 62.459 62.300 -0.038 0.000 0.736 40 V CB -0.144 31.669 31.823 -0.016 0.000 1.107 40 V HN 0.845 nan 8.190 nan 0.000 0.347 41 N N 1.119 119.798 118.700 -0.035 0.000 2.695 41 N HA -0.076 4.664 4.740 -0.001 0.000 0.315 41 N C 0.009 175.493 175.510 -0.043 0.000 1.166 41 N CA -0.104 52.924 53.050 -0.037 0.000 1.166 41 N CB -0.277 38.195 38.487 -0.026 0.000 1.407 41 N HN 0.445 nan 8.380 nan 0.000 0.529 42 S N 0.848 116.516 115.700 -0.052 0.000 2.549 42 S HA 0.232 4.701 4.470 -0.001 0.000 0.283 42 S C -0.107 174.455 174.600 -0.063 0.000 1.320 42 S CA -0.449 57.718 58.200 -0.054 0.000 1.058 42 S CB 0.463 63.630 63.200 -0.056 0.000 0.882 42 S HN 0.142 nan 8.310 nan 0.000 0.498 43 V N 3.566 123.443 119.914 -0.062 0.000 2.777 43 V HA 0.747 4.867 4.120 -0.001 0.000 0.306 43 V C 0.331 176.387 176.094 -0.063 0.000 1.112 43 V CA -0.459 61.794 62.300 -0.078 0.000 0.917 43 V CB 1.885 33.663 31.823 -0.075 0.000 1.018 43 V HN 1.017 nan 8.190 nan 0.000 0.426 44 G N 4.008 112.764 108.800 -0.073 0.000 2.682 44 G HA2 0.824 4.784 3.960 -0.001 0.000 0.300 44 G HA3 0.824 4.784 3.960 -0.001 0.000 0.300 44 G C -1.289 173.595 174.900 -0.026 0.000 1.391 44 G CA -0.791 44.286 45.100 -0.038 0.000 0.990 44 G HN 0.594 nan 8.290 nan 0.000 0.501 45 R N 0.166 120.682 120.500 0.025 0.000 2.698 45 R HA 0.724 5.064 4.340 -0.001 0.000 0.275 45 R C -1.864 174.489 176.300 0.089 0.000 1.001 45 R CA -0.944 55.197 56.100 0.069 0.000 0.896 45 R CB 2.814 33.168 30.300 0.089 0.000 1.218 45 R HN 0.468 nan 8.270 nan 0.000 0.462 46 V N 3.964 123.921 119.914 0.072 0.000 2.638 46 V HA 0.610 4.730 4.120 -0.001 0.000 0.306 46 V C -1.475 174.576 176.094 -0.072 0.000 1.052 46 V CA -0.670 61.626 62.300 -0.008 0.000 0.885 46 V CB 1.853 33.675 31.823 -0.002 0.000 0.999 46 V HN 0.591 nan 8.190 nan 0.000 0.424 47 L N 5.578 126.724 121.223 -0.128 0.000 2.354 47 L HA 0.544 4.884 4.340 -0.001 0.000 0.264 47 L C -1.159 175.687 176.870 -0.040 0.000 1.008 47 L CA -0.884 53.890 54.840 -0.110 0.000 0.819 47 L CB 2.070 44.038 42.059 -0.152 0.000 1.339 47 L HN 0.698 nan 8.230 nan 0.000 0.420 48 Y N 1.210 121.470 120.300 -0.067 0.000 2.436 48 Y HA 0.266 4.816 4.550 -0.001 0.000 0.336 48 Y C 1.066 176.848 175.900 -0.196 0.000 1.049 48 Y CA -0.152 57.830 58.100 -0.198 0.000 1.294 48 Y CB 1.481 39.730 38.460 -0.351 0.000 1.179 48 Y HN 0.721 nan 8.280 nan 0.000 0.520 49 A N 6.616 129.049 122.820 -0.645 0.000 1.948 49 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 49 A C 1.310 178.617 177.584 -0.462 0.000 1.177 49 A CA 1.337 53.075 52.037 -0.498 0.000 0.636 49 A CB -0.511 18.226 19.000 -0.437 0.000 0.815 49 A HN 0.795 nan 8.150 nan 0.000 0.449 50 M N 0.811 119.984 119.600 -0.711 0.000 2.180 50 M HA 0.323 4.803 4.480 -0.001 0.000 0.358 50 M C -2.732 173.505 176.300 -0.106 0.000 1.233 50 M CA -2.262 52.828 55.300 -0.348 0.000 1.114 50 M CB 1.135 33.547 32.600 -0.314 0.000 1.594 50 M HN -0.083 nan 8.290 nan 0.000 0.467 51 P HA 0.169 nan 4.420 nan 0.000 0.276 51 P C -1.270 176.069 177.300 0.064 0.000 1.230 51 P CA -0.395 62.698 63.100 -0.011 0.000 0.776 51 P CB 0.793 32.465 31.700 -0.047 0.000 0.888 52 V N 4.370 124.359 119.914 0.125 0.000 2.427 52 V HA 0.342 4.461 4.120 -0.001 0.000 0.286 52 V C 0.720 176.890 176.094 0.127 0.000 1.034 52 V CA -0.643 61.772 62.300 0.191 0.000 0.893 52 V CB 1.325 33.362 31.823 0.356 0.000 0.982 52 V HN 0.460 nan 8.190 nan 0.000 0.452 53 R N 4.950 125.509 120.500 0.099 0.000 2.220 53 R HA 0.325 4.664 4.340 -0.001 0.000 0.340 53 R C 0.891 177.256 176.300 0.109 0.000 1.076 53 R CA -0.265 55.853 56.100 0.031 0.000 0.920 53 R CB 0.393 30.692 30.300 -0.003 0.000 1.062 53 R HN 0.889 nan 8.270 nan 0.000 0.469 54 I N 2.464 123.109 120.570 0.125 0.000 3.603 54 I HA 0.266 4.436 4.170 -0.001 0.000 0.297 54 I C -0.122 176.221 176.117 0.377 0.000 1.269 54 I CA -0.370 61.095 61.300 0.276 0.000 1.361 54 I CB -0.015 38.191 38.000 0.343 0.000 1.063 54 I HN 0.432 nan 8.210 nan 0.000 0.448 55 W N 0.600 121.964 121.300 0.107 0.000 3.419 55 W HA 0.597 5.256 4.660 -0.001 0.000 0.298 55 W C -1.847 174.715 176.519 0.072 0.000 1.260 55 W CA -1.097 56.305 57.345 0.094 0.000 1.199 55 W CB 0.721 30.236 29.460 0.092 0.000 1.349 55 W HN -0.206 nan 8.180 nan 0.000 0.557 56 S N 0.998 116.907 115.700 0.348 0.000 2.489 56 S HA 0.385 4.855 4.470 -0.001 0.000 0.291 56 S C 0.978 175.793 174.600 0.359 0.000 1.151 56 S CA 0.228 58.528 58.200 0.166 0.000 1.082 56 S CB 1.613 64.896 63.200 0.139 0.000 1.019 56 S HN 0.531 nan 8.310 nan 0.000 0.492 57 S N 4.135 119.928 115.700 0.154 0.000 2.446 57 S HA 0.109 4.579 4.470 -0.001 0.000 0.225 57 S C 1.891 176.603 174.600 0.186 0.000 1.016 57 S CA 0.421 58.794 58.200 0.287 0.000 0.943 57 S CB -0.519 62.746 63.200 0.108 0.000 0.786 57 S HN 0.819 nan 8.310 nan 0.000 0.508 58 A N 2.393 125.282 122.820 0.115 0.000 1.832 58 A HA 0.133 4.453 4.320 -0.001 0.000 0.214 58 A C 1.641 179.282 177.584 0.095 0.000 1.200 58 A CA 1.502 53.590 52.037 0.085 0.000 0.610 58 A CB -1.345 17.689 19.000 0.056 0.000 0.842 58 A HN 0.670 nan 8.150 nan 0.000 0.444 59 T N -3.138 111.480 114.554 0.107 0.000 2.794 59 T HA 0.530 4.879 4.350 -0.001 0.000 0.280 59 T C 0.638 175.421 174.700 0.138 0.000 0.987 59 T CA 0.003 62.162 62.100 0.099 0.000 0.993 59 T CB 1.541 70.461 68.868 0.086 0.000 0.939 59 T HN 0.563 nan 8.240 nan 0.000 0.449 60 G N 2.694 111.564 108.800 0.118 0.000 3.302 60 G HA2 0.055 4.014 3.960 -0.001 0.000 0.220 60 G HA3 0.055 4.014 3.960 -0.001 0.000 0.220 60 G C 0.206 175.188 174.900 0.136 0.000 1.297 60 G CA -0.620 44.558 45.100 0.131 0.000 1.213 60 G HN 0.834 nan 8.290 nan 0.000 0.508 61 N N -0.728 118.072 118.700 0.167 0.000 2.518 61 N HA 0.365 5.105 4.740 -0.001 0.000 0.266 61 N C -0.453 175.202 175.510 0.241 0.000 1.196 61 N CA -0.381 52.767 53.050 0.164 0.000 0.947 61 N CB 1.715 40.285 38.487 0.139 0.000 1.098 61 N HN -0.076 nan 8.380 nan 0.000 0.450 62 V N 0.923 120.966 119.914 0.216 0.000 2.715 62 V HA 0.644 4.763 4.120 -0.001 0.000 0.310 62 V C 0.110 176.371 176.094 0.279 0.000 1.054 62 V CA -0.966 61.509 62.300 0.292 0.000 0.928 62 V CB 1.628 33.610 31.823 0.265 0.000 1.007 62 V HN 0.753 nan 8.190 nan 0.000 0.437 63 A N 2.405 125.426 122.820 0.334 0.000 2.302 63 A HA 0.746 5.065 4.320 -0.001 0.000 0.285 63 A C 0.224 178.035 177.584 0.377 0.000 1.105 63 A CA -0.243 51.980 52.037 0.310 0.000 0.816 63 A CB 0.623 19.814 19.000 0.318 0.000 1.067 63 A HN 0.761 nan 8.150 nan 0.000 0.489 64 S N -0.022 115.831 115.700 0.256 0.000 2.549 64 S HA 0.790 5.259 4.470 -0.001 0.000 0.297 64 S C -0.813 173.907 174.600 0.200 0.000 1.115 64 S CA -0.259 58.050 58.200 0.182 0.000 1.059 64 S CB 0.771 63.993 63.200 0.036 0.000 1.046 64 S HN 0.827 nan 8.310 nan 0.000 0.506 65 F N 0.773 120.775 119.950 0.086 0.000 2.631 65 F HA 0.835 5.362 4.527 -0.001 0.000 0.308 65 F C -1.686 174.024 175.800 -0.150 0.000 1.097 65 F CA -1.488 56.423 58.000 -0.150 0.000 0.952 65 F CB 0.908 39.735 39.000 -0.288 0.000 1.307 65 F HN 0.382 nan 8.300 nan 0.000 0.450 66 L N 2.414 123.618 121.223 -0.032 0.000 2.376 66 L HA 0.826 5.166 4.340 -0.001 0.000 0.275 66 L C -0.943 175.868 176.870 -0.099 0.000 0.987 66 L CA 0.119 54.934 54.840 -0.042 0.000 0.828 66 L CB 1.812 43.812 42.059 -0.098 0.000 1.249 66 L HN 1.051 nan 8.230 nan 0.000 0.409 67 T N 2.696 117.295 114.554 0.075 0.000 2.900 67 T HA 0.860 5.210 4.350 -0.001 0.000 0.303 67 T C -1.430 173.360 174.700 0.150 0.000 1.142 67 T CA 0.017 62.202 62.100 0.142 0.000 1.007 67 T CB 1.251 70.360 68.868 0.402 0.000 1.156 67 T HN 0.902 nan 8.240 nan 0.000 0.490 68 S N 2.933 118.765 115.700 0.221 0.000 2.546 68 S HA 0.862 5.332 4.470 -0.001 0.000 0.272 68 S C -1.124 173.660 174.600 0.307 0.000 1.140 68 S CA -0.884 57.362 58.200 0.077 0.000 0.920 68 S CB 1.045 64.247 63.200 0.003 0.000 1.083 68 S HN 0.859 nan 8.310 nan 0.000 0.476 69 F N -0.732 119.355 119.950 0.229 0.000 2.692 69 F HA 0.948 5.475 4.527 -0.001 0.000 0.320 69 F C -0.677 175.194 175.800 0.118 0.000 1.123 69 F CA -0.841 57.316 58.000 0.262 0.000 0.961 69 F CB 1.196 40.373 39.000 0.294 0.000 1.383 69 F HN 0.808 nan 8.300 nan 0.000 0.483 70 S N 0.594 116.507 115.700 0.356 0.000 2.540 70 S HA 0.858 5.328 4.470 -0.001 0.000 0.275 70 S C -1.310 173.395 174.600 0.176 0.000 1.123 70 S CA -0.663 57.599 58.200 0.105 0.000 0.907 70 S CB 1.748 64.951 63.200 0.006 0.000 1.081 70 S HN 1.197 nan 8.310 nan 0.000 0.476 71 F N -0.522 119.455 119.950 0.045 0.000 2.706 71 F HA 0.927 5.453 4.527 -0.001 0.000 0.328 71 F C -0.643 175.167 175.800 0.016 0.000 1.123 71 F CA -1.001 56.998 58.000 -0.001 0.000 0.978 71 F CB 1.250 40.223 39.000 -0.044 0.000 1.404 71 F HN 0.817 nan 8.300 nan 0.000 0.497 72 E N 1.306 121.700 120.200 0.323 0.000 2.321 72 E HA 0.490 4.840 4.350 -0.001 0.000 0.281 72 E C -2.068 174.669 176.600 0.228 0.000 0.910 72 E CA -0.804 55.711 56.400 0.191 0.000 0.770 72 E CB 2.066 31.812 29.700 0.077 0.000 1.225 72 E HN 0.816 nan 8.360 nan 0.000 0.417 73 M N 3.337 123.054 119.600 0.195 0.000 2.465 73 M HA 0.487 4.966 4.480 -0.001 0.000 0.316 73 M C -0.802 175.508 176.300 0.017 0.000 1.121 73 M CA -0.764 54.584 55.300 0.079 0.000 0.934 73 M CB 2.371 35.042 32.600 0.120 0.000 1.692 73 M HN 0.356 nan 8.290 nan 0.000 0.444 74 K N 1.266 121.640 120.400 -0.043 0.000 2.498 74 K HA 0.347 4.667 4.320 -0.001 0.000 0.254 74 K C -1.765 174.812 176.600 -0.039 0.000 0.933 74 K CA -0.739 55.532 56.287 -0.027 0.000 0.806 74 K CB 1.882 34.375 32.500 -0.013 0.000 1.301 74 K HN 0.522 nan 8.250 nan 0.000 0.432 75 D N 3.607 123.999 120.400 -0.014 0.000 2.389 75 D HA 0.208 4.848 4.640 -0.001 0.000 0.247 75 D C 0.059 176.372 176.300 0.020 0.000 1.128 75 D CA 0.074 54.076 54.000 0.005 0.000 0.884 75 D CB 0.587 41.396 40.800 0.015 0.000 1.194 75 D HN 0.464 nan 8.370 nan 0.000 0.441 76 I N -2.155 118.444 120.570 0.049 0.000 2.562 76 I HA 0.468 4.638 4.170 -0.001 0.000 0.301 76 I C 0.166 176.356 176.117 0.121 0.000 1.003 76 I CA -1.241 60.108 61.300 0.082 0.000 1.127 76 I CB 1.669 39.731 38.000 0.104 0.000 1.304 76 I HN -0.062 nan 8.210 nan 0.000 0.446 77 K N 3.236 123.692 120.400 0.093 0.000 2.485 77 K HA -0.027 4.293 4.320 -0.001 0.000 0.277 77 K C -0.019 176.570 176.600 -0.018 0.000 0.990 77 K CA 0.801 57.114 56.287 0.044 0.000 0.994 77 K CB 0.158 32.669 32.500 0.017 0.000 0.906 77 K HN 0.868 nan 8.250 nan 0.000 0.488 78 D N 0.396 120.738 120.400 -0.097 0.000 2.978 78 D HA -0.232 4.408 4.640 -0.001 0.000 0.205 78 D C -0.992 175.064 176.300 -0.407 0.000 1.093 78 D CA 1.427 55.266 54.000 -0.269 0.000 1.006 78 D CB -0.955 39.603 40.800 -0.404 0.000 1.116 78 D HN 0.356 nan 8.370 nan 0.000 0.419 79 Y N 0.196 120.499 120.300 0.005 0.000 2.499 79 Y HA 0.413 4.963 4.550 -0.000 0.000 0.347 79 Y C 0.290 176.199 175.900 0.014 0.000 0.987 79 Y CA -1.124 56.979 58.100 0.006 0.000 1.044 79 Y CB 1.231 39.691 38.460 0.001 0.000 1.245 79 Y HN -0.360 nan 8.280 nan 0.000 0.461 80 D N 4.156 124.676 120.400 0.201 0.000 2.383 80 D HA 0.193 4.833 4.640 -0.001 0.000 0.252 80 D C -2.560 173.818 176.300 0.131 0.000 1.166 80 D CA -1.210 52.877 54.000 0.144 0.000 0.879 80 D CB 0.761 41.640 40.800 0.131 0.000 1.164 80 D HN 0.090 nan 8.370 nan 0.000 0.462 81 P HA 0.248 nan 4.420 nan 0.000 0.267 81 P C -1.214 176.162 177.300 0.127 0.000 1.328 81 P CA 0.142 63.293 63.100 0.085 0.000 0.990 81 P CB 0.614 32.354 31.700 0.066 0.000 1.168 82 A N 3.051 125.937 122.820 0.110 0.000 2.602 82 A HA 0.505 4.825 4.320 -0.001 0.000 0.290 82 A C -0.280 177.426 177.584 0.202 0.000 1.114 82 A CA -0.478 51.651 52.037 0.153 0.000 0.683 82 A CB 0.980 20.004 19.000 0.040 0.000 1.281 82 A HN 0.256 nan 8.150 nan 0.000 0.416 83 D N -0.642 119.891 120.400 0.223 0.000 2.417 83 D HA 0.448 5.088 4.640 -0.001 0.000 0.207 83 D C 0.678 177.103 176.300 0.207 0.000 1.075 83 D CA 1.543 55.648 54.000 0.175 0.000 0.851 83 D CB 0.975 41.823 40.800 0.079 0.000 0.976 83 D HN 1.288 nan 8.370 nan 0.000 0.505 84 G N -0.170 108.799 108.800 0.281 0.000 2.347 84 G HA2 0.093 4.053 3.960 -0.001 0.000 0.341 84 G HA3 0.093 4.053 3.960 -0.001 0.000 0.341 84 G C -1.595 173.296 174.900 -0.016 0.000 1.287 84 G CA -0.999 44.222 45.100 0.201 0.000 0.984 84 G HN 0.020 nan 8.290 nan 0.000 0.526 85 I N 0.167 120.743 120.570 0.010 0.000 2.785 85 I HA 0.753 4.923 4.170 -0.001 0.000 0.302 85 I C -0.429 175.674 176.117 -0.024 0.000 1.069 85 I CA -1.051 60.207 61.300 -0.070 0.000 1.045 85 I CB 2.283 40.187 38.000 -0.160 0.000 1.236 85 I HN 0.658 nan 8.210 nan 0.000 0.429 86 I N 4.608 125.161 120.570 -0.027 0.000 2.571 86 I HA 0.359 4.529 4.170 -0.001 0.000 0.289 86 I C -1.640 174.548 176.117 0.119 0.000 1.115 86 I CA -0.604 60.665 61.300 -0.051 0.000 1.045 86 I CB 1.943 39.805 38.000 -0.230 0.000 1.238 86 I HN 0.475 nan 8.210 nan 0.000 0.424 87 F N 10.025 129.969 119.950 -0.010 0.000 2.404 87 F HA 0.606 5.133 4.527 -0.001 0.000 0.358 87 F C -1.202 174.558 175.800 -0.067 0.000 1.120 87 F CA -0.656 57.253 58.000 -0.151 0.000 1.144 87 F CB 0.582 39.540 39.000 -0.070 0.000 1.133 87 F HN 0.321 nan 8.300 nan 0.000 0.495 88 F N 5.484 124.882 119.950 -0.920 0.000 2.611 88 F HA 0.828 5.355 4.527 -0.001 0.000 0.324 88 F C -1.728 173.576 175.800 -0.827 0.000 1.061 88 F CA -2.182 55.356 58.000 -0.770 0.000 0.954 88 F CB 1.050 39.693 39.000 -0.595 0.000 1.301 88 F HN 0.218 nan 8.300 nan 0.000 0.482 89 I N 2.187 122.417 120.570 -0.566 0.000 2.447 89 I HA 0.764 4.934 4.170 -0.001 0.000 0.287 89 I C -0.506 175.412 176.117 -0.332 0.000 1.023 89 I CA -0.819 60.035 61.300 -0.744 0.000 1.083 89 I CB 1.428 39.024 38.000 -0.673 0.000 1.245 89 I HN 1.007 nan 8.210 nan 0.000 0.434 90 A N 6.974 129.584 122.820 -0.350 0.000 2.569 90 A HA 0.904 5.223 4.320 -0.001 0.000 0.290 90 A C -2.915 174.522 177.584 -0.245 0.000 1.136 90 A CA -1.836 50.102 52.037 -0.166 0.000 0.710 90 A CB 1.511 20.586 19.000 0.126 0.000 1.303 90 A HN 0.369 nan 8.150 nan 0.000 0.413 91 P HA 0.014 nan 4.420 nan 0.000 0.267 91 P C 0.570 177.791 177.300 -0.132 0.000 1.201 91 P CA 0.477 63.459 63.100 -0.197 0.000 0.775 91 P CB 0.404 32.004 31.700 -0.168 0.000 0.854 92 E N 1.678 121.811 120.200 -0.113 0.000 2.333 92 E HA -0.240 4.110 4.350 -0.001 0.000 0.198 92 E C 0.350 176.906 176.600 -0.073 0.000 1.007 92 E CA 1.358 57.699 56.400 -0.098 0.000 0.845 92 E CB -0.574 29.074 29.700 -0.088 0.000 0.766 92 E HN 0.456 nan 8.360 nan 0.000 0.507 93 D N 0.657 121.024 120.400 -0.055 0.000 2.325 93 D HA -0.023 4.616 4.640 -0.001 0.000 0.225 93 D C 0.211 176.498 176.300 -0.022 0.000 1.096 93 D CA -0.121 53.858 54.000 -0.036 0.000 0.844 93 D CB 0.013 40.799 40.800 -0.023 0.000 0.925 93 D HN -0.040 nan 8.370 nan 0.000 0.513 94 T N 0.617 115.159 114.554 -0.021 0.000 2.908 94 T HA 0.058 4.407 4.350 -0.001 0.000 0.301 94 T C -0.343 174.368 174.700 0.017 0.000 1.019 94 T CA 0.252 62.360 62.100 0.013 0.000 1.152 94 T CB 0.302 69.210 68.868 0.065 0.000 0.966 94 T HN 0.081 nan 8.240 nan 0.000 0.540 95 Q N 3.148 122.956 119.800 0.013 0.000 2.495 95 Q HA 0.428 4.768 4.340 -0.001 0.000 0.287 95 Q C -0.174 175.819 176.000 -0.012 0.000 1.078 95 Q CA -0.834 54.970 55.803 0.002 0.000 0.793 95 Q CB 1.914 30.649 28.738 -0.005 0.000 1.459 95 Q HN 0.706 nan 8.270 nan 0.000 0.422 96 I N 2.705 123.262 120.570 -0.021 0.000 2.683 96 I HA 0.021 4.191 4.170 -0.001 0.000 0.286 96 I C -1.828 174.268 176.117 -0.035 0.000 1.175 96 I CA -1.252 60.022 61.300 -0.044 0.000 1.429 96 I CB -0.039 37.936 38.000 -0.041 0.000 1.371 96 I HN 0.175 nan 8.210 nan 0.000 0.569 97 P HA -0.049 nan 4.420 nan 0.000 0.263 97 P C -0.520 176.767 177.300 -0.023 0.000 1.175 97 P CA -0.045 63.038 63.100 -0.029 0.000 0.761 97 P CB 0.461 32.142 31.700 -0.033 0.000 0.794 98 A N 3.827 126.637 122.820 -0.016 0.000 2.505 98 A HA 0.426 4.746 4.320 -0.001 0.000 0.271 98 A C 1.403 178.980 177.584 -0.012 0.000 1.112 98 A CA 0.567 52.596 52.037 -0.013 0.000 0.781 98 A CB -1.313 17.680 19.000 -0.010 0.000 1.059 98 A HN 0.902 nan 8.150 nan 0.000 0.508 99 G N 2.025 110.818 108.800 -0.012 0.000 2.171 99 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.238 99 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.238 99 G C 0.408 175.303 174.900 -0.009 0.000 1.039 99 G CA 0.422 45.517 45.100 -0.009 0.000 0.759 99 G HN 1.732 nan 8.290 nan 0.000 0.501 100 S N -0.442 115.248 115.700 -0.016 0.000 2.549 100 S HA 0.356 4.826 4.470 -0.001 0.000 0.286 100 S C 1.820 176.412 174.600 -0.014 0.000 1.314 100 S CA 0.189 58.377 58.200 -0.019 0.000 1.062 100 S CB 0.056 63.235 63.200 -0.035 0.000 0.865 100 S HN 1.177 nan 8.310 nan 0.000 0.498 101 I N 2.746 123.314 120.570 -0.003 0.000 3.875 101 I HA 0.415 4.585 4.170 -0.001 0.000 0.329 101 I C 1.192 177.305 176.117 -0.006 0.000 1.295 101 I CA -0.096 61.205 61.300 0.002 0.000 1.129 101 I CB -1.164 36.849 38.000 0.021 0.000 1.008 101 I HN 0.844 nan 8.210 nan 0.000 0.413 102 G N 2.050 110.837 108.800 -0.021 0.000 2.596 102 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.295 102 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.295 102 G C 0.751 175.642 174.900 -0.015 0.000 1.240 102 G CA 0.545 45.623 45.100 -0.036 0.000 0.985 102 G HN 1.432 nan 8.290 nan 0.000 0.555 103 G N -1.181 107.606 108.800 -0.022 0.000 2.614 103 G HA2 0.135 4.095 3.960 -0.001 0.000 0.303 103 G HA3 0.135 4.095 3.960 -0.001 0.000 0.303 103 G C 1.909 176.836 174.900 0.046 0.000 1.270 103 G CA 2.232 47.329 45.100 -0.005 0.000 0.988 103 G HN 2.471 nan 8.290 nan 0.000 0.551 104 G N -0.441 108.449 108.800 0.151 0.000 2.653 104 G HA2 0.179 4.139 3.960 -0.001 0.000 0.212 104 G HA3 0.179 4.139 3.960 -0.001 0.000 0.212 104 G C 1.754 176.722 174.900 0.112 0.000 1.138 104 G CA 2.204 47.467 45.100 0.273 0.000 0.782 104 G HN 1.874 nan 8.290 nan 0.000 0.535 105 T N -1.430 113.141 114.554 0.028 0.000 3.113 105 T HA 0.156 4.505 4.350 -0.001 0.000 0.256 105 T C 1.591 176.200 174.700 -0.152 0.000 1.131 105 T CA 0.333 62.357 62.100 -0.126 0.000 1.074 105 T CB -0.250 68.582 68.868 -0.061 0.000 0.944 105 T HN 0.413 nan 8.240 nan 0.000 0.516 106 L N 0.269 121.417 121.223 -0.124 0.000 4.312 106 L HA -0.261 4.079 4.340 -0.001 0.000 0.427 106 L C 1.525 178.249 176.870 -0.242 0.000 1.149 106 L CA 0.506 55.238 54.840 -0.181 0.000 0.978 106 L CB -2.357 39.577 42.059 -0.209 0.000 1.963 106 L HN 0.684 nan 8.230 nan 0.000 0.970 107 G N -1.089 107.592 108.800 -0.198 0.000 2.162 107 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 107 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 107 G C 0.520 175.248 174.900 -0.287 0.000 0.976 107 G CA 0.719 45.692 45.100 -0.212 0.000 0.655 107 G HN 1.039 nan 8.290 nan 0.000 0.533 108 V N -2.467 117.266 119.914 -0.303 0.000 3.548 108 V HA 0.658 4.777 4.120 -0.001 0.000 0.279 108 V C 0.875 176.997 176.094 0.045 0.000 1.446 108 V CA 1.205 63.328 62.300 -0.296 0.000 1.023 108 V CB 0.304 31.684 31.823 -0.737 0.000 0.820 108 V HN 1.430 nan 8.190 nan 0.000 0.438 109 S N 0.975 116.678 115.700 0.005 0.000 2.709 109 S HA 0.688 5.157 4.470 -0.001 0.000 0.302 109 S C -0.583 173.996 174.600 -0.035 0.000 1.127 109 S CA -0.032 58.174 58.200 0.009 0.000 0.905 109 S CB 2.190 65.383 63.200 -0.011 0.000 1.151 109 S HN 0.522 nan 8.310 nan 0.000 0.510 110 D N 0.139 120.520 120.400 -0.033 0.000 2.469 110 D HA 0.308 4.947 4.640 -0.001 0.000 0.278 110 D C 1.164 177.481 176.300 0.028 0.000 1.231 110 D CA -0.293 53.702 54.000 -0.008 0.000 1.075 110 D CB -0.909 39.886 40.800 -0.008 0.000 1.121 110 D HN 0.425 nan 8.370 nan 0.000 0.571 111 T N -0.980 113.609 114.554 0.058 0.000 2.788 111 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 111 T C 1.333 176.161 174.700 0.213 0.000 1.044 111 T CA 1.165 63.336 62.100 0.119 0.000 1.139 111 T CB -0.160 68.752 68.868 0.074 0.000 0.867 111 T HN 0.383 nan 8.240 nan 0.000 0.454 112 K N 0.493 120.984 120.400 0.153 0.000 2.426 112 K HA 0.273 4.593 4.320 -0.001 0.000 0.193 112 K C 1.402 178.145 176.600 0.239 0.000 1.028 112 K CA 0.564 56.977 56.287 0.209 0.000 1.047 112 K CB 0.429 32.989 32.500 0.100 0.000 0.821 112 K HN 0.425 nan 8.250 nan 0.000 0.513 113 G N 1.397 110.224 108.800 0.045 0.000 2.130 113 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 113 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 113 G C 0.035 174.852 174.900 -0.138 0.000 0.999 113 G CA 0.043 44.995 45.100 -0.247 0.000 0.686 113 G HN 0.506 nan 8.290 nan 0.000 0.515 114 A N -0.679 122.086 122.820 -0.091 0.000 2.306 114 A HA 1.083 5.403 4.320 -0.001 0.000 0.330 114 A C 0.695 178.171 177.584 -0.179 0.000 1.146 114 A CA 0.398 52.353 52.037 -0.136 0.000 0.827 114 A CB 1.824 20.767 19.000 -0.094 0.000 1.178 114 A HN 2.066 nan 8.150 nan 0.000 0.490 115 G N -0.701 107.903 108.800 -0.327 0.000 2.441 115 G HA2 0.460 4.419 3.960 -0.001 0.000 0.294 115 G HA3 0.460 4.419 3.960 -0.001 0.000 0.294 115 G C -1.618 173.023 174.900 -0.432 0.000 1.393 115 G CA -0.643 44.258 45.100 -0.332 0.000 0.796 115 G HN 0.985 nan 8.290 nan 0.000 0.494 116 H N 0.029 118.879 119.070 -0.366 0.000 2.691 116 H HA 0.614 5.170 4.556 -0.001 0.000 0.281 116 H C -0.828 174.415 175.328 -0.142 0.000 1.121 116 H CA -0.820 55.068 56.048 -0.266 0.000 1.254 116 H CB 0.275 29.970 29.762 -0.112 0.000 1.390 116 H HN 0.589 nan 8.280 nan 0.000 0.491 117 F N 1.948 121.941 119.950 0.073 0.000 2.900 117 F HA 0.503 5.029 4.527 -0.000 0.000 0.321 117 F C -2.539 173.258 175.800 -0.005 0.000 1.160 117 F CA -1.169 56.813 58.000 -0.030 0.000 0.890 117 F CB 0.276 39.255 39.000 -0.034 0.000 1.334 117 F HN 0.014 nan 8.300 nan 0.000 0.459 118 V N 0.671 120.817 119.914 0.387 0.000 2.760 118 V HA 0.987 5.107 4.120 -0.001 0.000 0.309 118 V C -0.097 176.067 176.094 0.117 0.000 1.077 118 V CA 0.021 62.474 62.300 0.255 0.000 0.910 118 V CB 1.340 33.234 31.823 0.118 0.000 1.008 118 V HN 1.540 nan 8.190 nan 0.000 0.424 119 G N 2.111 110.964 108.800 0.089 0.000 2.506 119 G HA2 0.574 4.534 3.960 -0.001 0.000 0.292 119 G HA3 0.574 4.534 3.960 -0.001 0.000 0.292 119 G C -2.072 172.853 174.900 0.041 0.000 1.425 119 G CA -0.482 44.620 45.100 0.004 0.000 0.788 119 G HN 0.570 nan 8.290 nan 0.000 0.490 120 V N 1.087 121.046 119.914 0.077 0.000 2.384 120 V HA 0.532 4.652 4.120 -0.001 0.000 0.287 120 V C 0.020 175.896 176.094 -0.365 0.000 1.020 120 V CA -0.641 61.618 62.300 -0.067 0.000 0.850 120 V CB 1.026 32.898 31.823 0.083 0.000 0.987 120 V HN 0.936 nan 8.190 nan 0.000 0.436 121 E N 3.811 123.725 120.200 -0.476 0.000 2.202 121 E HA 0.656 5.006 4.350 -0.001 0.000 0.272 121 E C -1.602 174.510 176.600 -0.814 0.000 0.951 121 E CA -0.739 55.344 56.400 -0.528 0.000 0.813 121 E CB 1.769 31.321 29.700 -0.248 0.000 1.151 121 E HN 0.411 nan 8.360 nan 0.000 0.398 122 F N 1.377 121.243 119.950 -0.140 0.000 2.449 122 F HA 0.223 4.749 4.527 -0.001 0.000 0.344 122 F C -0.289 175.501 175.800 -0.016 0.000 1.180 122 F CA -1.018 56.872 58.000 -0.183 0.000 1.209 122 F CB 0.810 39.627 39.000 -0.305 0.000 1.440 122 F HN 0.439 nan 8.300 nan 0.000 0.526 123 D N 1.447 121.816 120.400 -0.051 0.000 2.343 123 D HA 0.088 4.728 4.640 -0.001 0.000 0.255 123 D C 1.063 177.378 176.300 0.025 0.000 1.187 123 D CA 0.318 54.261 54.000 -0.095 0.000 0.875 123 D CB 1.294 41.862 40.800 -0.386 0.000 1.136 123 D HN 0.492 nan 8.370 nan 0.000 0.469 124 T N 1.173 115.837 114.554 0.183 0.000 3.176 124 T HA 0.166 4.516 4.350 -0.001 0.000 0.263 124 T C -0.033 174.819 174.700 0.253 0.000 1.021 124 T CA -0.471 61.758 62.100 0.214 0.000 0.905 124 T CB -0.320 68.680 68.868 0.220 0.000 1.057 124 T HN 0.340 nan 8.240 nan 0.000 0.558 125 Y N 0.753 121.140 120.300 0.144 0.000 2.442 125 Y HA 0.530 5.079 4.550 -0.001 0.000 0.330 125 Y C -0.839 175.180 175.900 0.197 0.000 1.100 125 Y CA -1.213 56.977 58.100 0.150 0.000 1.034 125 Y CB 2.092 40.627 38.460 0.125 0.000 1.285 125 Y HN 0.032 nan 8.280 nan 0.000 0.440 126 S N 4.758 120.197 115.700 -0.436 0.000 2.416 126 S HA 0.312 4.782 4.470 -0.001 0.000 0.302 126 S C -1.011 173.534 174.600 -0.091 0.000 1.120 126 S CA -0.417 57.685 58.200 -0.163 0.000 1.067 126 S CB -0.860 62.234 63.200 -0.178 0.000 1.057 126 S HN 0.669 nan 8.310 nan 0.000 0.518 127 N N 2.954 121.765 118.700 0.185 0.000 2.462 127 N HA 0.153 4.892 4.740 -0.001 0.000 0.242 127 N C 1.127 176.668 175.510 0.052 0.000 1.010 127 N CA -0.356 52.809 53.050 0.191 0.000 0.939 127 N CB 1.408 40.059 38.487 0.274 0.000 1.127 127 N HN 0.597 nan 8.380 nan 0.000 0.509 128 S N 1.581 117.280 115.700 -0.002 0.000 2.419 128 S HA -0.244 4.226 4.470 -0.001 0.000 0.233 128 S C 1.584 176.142 174.600 -0.070 0.000 1.016 128 S CA 0.823 59.008 58.200 -0.025 0.000 0.974 128 S CB -0.207 62.978 63.200 -0.024 0.000 0.786 128 S HN 0.716 nan 8.310 nan 0.000 0.492 129 E N 0.617 120.701 120.200 -0.194 0.000 2.338 129 E HA -0.178 4.171 4.350 -0.001 0.000 0.197 129 E C 0.426 176.861 176.600 -0.275 0.000 1.007 129 E CA 0.965 57.177 56.400 -0.313 0.000 0.849 129 E CB -0.479 28.911 29.700 -0.517 0.000 0.774 129 E HN 0.739 nan 8.360 nan 0.000 0.506 130 Y N 0.888 121.220 120.300 0.054 0.000 2.584 130 Y HA 0.287 4.836 4.550 -0.001 0.000 0.254 130 Y C 0.077 176.002 175.900 0.040 0.000 1.177 130 Y CA -1.115 57.017 58.100 0.053 0.000 1.216 130 Y CB -0.100 38.404 38.460 0.075 0.000 1.172 130 Y HN -0.086 nan 8.280 nan 0.000 0.529 131 N N 0.798 119.570 118.700 0.120 0.000 2.735 131 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 131 N C -0.987 174.548 175.510 0.041 0.000 1.083 131 N CA 0.974 54.062 53.050 0.063 0.000 0.703 131 N CB -0.982 37.539 38.487 0.057 0.000 1.005 131 N HN 0.344 nan 8.380 nan 0.000 0.550 132 D N 0.757 121.193 120.400 0.061 0.000 2.414 132 D HA 0.215 4.855 4.640 -0.001 0.000 0.242 132 D C -1.763 174.464 176.300 -0.121 0.000 1.129 132 D CA -0.756 53.240 54.000 -0.005 0.000 0.885 132 D CB 0.526 41.403 40.800 0.127 0.000 1.198 132 D HN 0.130 nan 8.370 nan 0.000 0.437 133 P HA 0.093 nan 4.420 nan 0.000 0.271 133 P C -1.861 175.373 177.300 -0.110 0.000 1.233 133 P CA -0.847 62.119 63.100 -0.224 0.000 0.789 133 P CB 0.238 31.732 31.700 -0.343 0.000 0.951 134 P HA -0.043 nan 4.420 nan 0.000 0.237 134 P C 0.077 177.386 177.300 0.016 0.000 1.178 134 P CA 1.050 64.137 63.100 -0.021 0.000 0.766 134 P CB 0.003 31.693 31.700 -0.017 0.000 0.876 135 T N -3.871 110.725 114.554 0.071 0.000 2.888 135 T HA 0.388 4.738 4.350 -0.001 0.000 0.288 135 T C -0.351 174.528 174.700 0.299 0.000 1.063 135 T CA -0.855 61.322 62.100 0.129 0.000 1.010 135 T CB 0.904 69.841 68.868 0.114 0.000 1.214 135 T HN -0.298 nan 8.240 nan 0.000 0.533 136 D N 1.821 122.369 120.400 0.248 0.000 2.400 136 D HA 0.331 4.970 4.640 -0.001 0.000 0.238 136 D C 0.326 176.913 176.300 0.479 0.000 1.157 136 D CA 0.677 54.859 54.000 0.303 0.000 0.889 136 D CB 0.191 41.087 40.800 0.160 0.000 1.199 136 D HN 0.818 nan 8.370 nan 0.000 0.436 137 H N -2.662 116.659 119.070 0.419 0.000 2.967 137 H HA 0.501 5.057 4.556 -0.001 0.000 0.318 137 H C -1.569 173.924 175.328 0.276 0.000 1.375 137 H CA -0.956 55.308 56.048 0.360 0.000 1.132 137 H CB 0.031 29.913 29.762 0.200 0.000 1.848 137 H HN 0.090 nan 8.280 nan 0.000 0.524 138 V N 0.471 120.497 119.914 0.187 0.000 2.513 138 V HA 0.709 4.829 4.120 -0.001 0.000 0.299 138 V C 0.489 176.609 176.094 0.043 0.000 1.035 138 V CA 0.092 62.354 62.300 -0.063 0.000 0.889 138 V CB 1.448 33.203 31.823 -0.113 0.000 0.988 138 V HN 1.064 nan 8.190 nan 0.000 0.440 139 G N 3.742 112.520 108.800 -0.037 0.000 2.660 139 G HA2 0.694 4.654 3.960 -0.001 0.000 0.294 139 G HA3 0.694 4.654 3.960 -0.001 0.000 0.294 139 G C -1.313 173.580 174.900 -0.012 0.000 1.369 139 G CA -0.658 44.469 45.100 0.046 0.000 0.912 139 G HN 0.501 nan 8.290 nan 0.000 0.479 140 I N 1.920 122.512 120.570 0.037 0.000 2.312 140 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 140 I C -0.956 175.205 176.117 0.074 0.000 1.008 140 I CA -0.579 60.755 61.300 0.056 0.000 1.226 140 I CB 1.510 39.558 38.000 0.080 0.000 1.371 140 I HN 0.273 nan 8.210 nan 0.000 0.468 141 D N 6.365 126.816 120.400 0.086 0.000 2.217 141 D HA 0.388 5.028 4.640 -0.001 0.000 0.243 141 D C -0.403 176.030 176.300 0.222 0.000 1.054 141 D CA -0.217 53.874 54.000 0.152 0.000 0.838 141 D CB 2.889 43.791 40.800 0.170 0.000 1.162 141 D HN 0.076 nan 8.370 nan 0.000 0.472 142 V N 3.832 123.847 119.914 0.169 0.000 2.357 142 V HA 0.191 4.310 4.120 -0.001 0.000 0.281 142 V C 0.112 176.208 176.094 0.002 0.000 1.015 142 V CA -0.845 61.526 62.300 0.118 0.000 0.827 142 V CB 0.705 32.573 31.823 0.076 0.000 1.018 142 V HN 0.539 nan 8.190 nan 0.000 0.432 143 N N 1.915 120.515 118.700 -0.167 0.000 2.714 143 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 143 N C -0.040 175.187 175.510 -0.472 0.000 1.117 143 N CA 1.598 54.347 53.050 -0.502 0.000 0.719 143 N CB -0.711 37.634 38.487 -0.237 0.000 1.081 143 N HN 0.891 nan 8.380 nan 0.000 0.557 144 S N -1.867 113.667 115.700 -0.277 0.000 2.614 144 S HA 0.351 4.821 4.470 -0.001 0.000 0.280 144 S C 0.374 175.047 174.600 0.121 0.000 1.111 144 S CA -0.195 57.958 58.200 -0.079 0.000 0.847 144 S CB 0.815 63.978 63.200 -0.063 0.000 1.079 144 S HN 0.367 nan 8.310 nan 0.000 0.452 145 V N 0.096 120.019 119.914 0.014 0.000 3.646 145 V HA 0.403 4.523 4.120 -0.001 0.000 0.277 145 V C 0.487 176.580 176.094 -0.001 0.000 1.274 145 V CA 0.785 63.062 62.300 -0.039 0.000 1.164 145 V CB -0.366 31.305 31.823 -0.254 0.000 0.926 145 V HN 0.728 nan 8.190 nan 0.000 0.442 146 D N 1.963 122.383 120.400 0.034 0.000 2.500 146 D HA 0.210 4.850 4.640 -0.001 0.000 0.219 146 D C 0.220 176.562 176.300 0.071 0.000 1.137 146 D CA 0.177 54.229 54.000 0.087 0.000 0.946 146 D CB 0.536 41.390 40.800 0.090 0.000 1.022 146 D HN 0.399 nan 8.370 nan 0.000 0.518 147 S N 1.658 117.407 115.700 0.081 0.000 2.573 147 S HA -0.049 4.421 4.470 -0.001 0.000 0.297 147 S C 1.852 176.488 174.600 0.061 0.000 1.280 147 S CA -0.601 57.645 58.200 0.077 0.000 1.061 147 S CB 1.487 64.742 63.200 0.092 0.000 0.812 147 S HN 0.355 nan 8.310 nan 0.000 0.500 148 V N 2.900 122.851 119.914 0.062 0.000 2.427 148 V HA -0.021 4.098 4.120 -0.001 0.000 0.248 148 V C 1.014 177.137 176.094 0.048 0.000 1.051 148 V CA 1.603 63.935 62.300 0.052 0.000 1.048 148 V CB -0.388 31.469 31.823 0.058 0.000 0.666 148 V HN 0.805 nan 8.190 nan 0.000 0.456 149 K N -0.167 120.266 120.400 0.055 0.000 2.557 149 K HA 0.433 4.753 4.320 -0.001 0.000 0.257 149 K C -1.024 175.614 176.600 0.063 0.000 0.933 149 K CA -0.275 56.043 56.287 0.052 0.000 0.820 149 K CB 2.197 34.728 32.500 0.052 0.000 1.330 149 K HN 0.227 nan 8.250 nan 0.000 0.432 150 T N -1.041 113.550 114.554 0.063 0.000 2.901 150 T HA 0.658 5.008 4.350 -0.001 0.000 0.293 150 T C -1.278 173.482 174.700 0.099 0.000 1.084 150 T CA -0.818 61.340 62.100 0.095 0.000 1.008 150 T CB 1.817 70.730 68.868 0.074 0.000 1.170 150 T HN 0.299 nan 8.240 nan 0.000 0.509 151 V N 2.248 122.250 119.914 0.146 0.000 2.760 151 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 151 V C -2.681 173.551 176.094 0.230 0.000 1.077 151 V CA -2.460 59.930 62.300 0.149 0.000 0.910 151 V CB 2.365 34.264 31.823 0.126 0.000 1.008 151 V HN 0.924 nan 8.190 nan 0.000 0.424 152 P HA 0.220 nan 4.420 nan 0.000 0.269 152 P C -1.359 176.164 177.300 0.372 0.000 1.209 152 P CA 0.310 63.569 63.100 0.265 0.000 0.776 152 P CB 0.614 32.416 31.700 0.171 0.000 0.876 153 W N 2.555 123.946 121.300 0.151 0.000 2.961 153 W HA 0.506 5.166 4.660 0.000 0.000 0.368 153 W C -1.940 174.650 176.519 0.119 0.000 1.213 153 W CA -0.476 56.953 57.345 0.139 0.000 1.173 153 W CB 1.235 30.804 29.460 0.182 0.000 1.487 153 W HN 0.286 nan 8.180 nan 0.000 0.585 154 N N 1.586 119.872 118.700 -0.691 0.000 2.533 154 N HA 0.320 5.060 4.740 -0.001 0.000 0.289 154 N C -1.955 172.846 175.510 -1.181 0.000 1.103 154 N CA -0.279 52.370 53.050 -0.670 0.000 0.877 154 N CB 2.052 40.344 38.487 -0.325 0.000 1.419 154 N HN 0.363 nan 8.380 nan 0.000 0.517 155 S N 2.760 117.883 115.700 -0.962 0.000 2.474 155 S HA 0.427 4.897 4.470 -0.001 0.000 0.276 155 S C -0.576 173.814 174.600 -0.350 0.000 1.227 155 S CA -0.435 57.299 58.200 -0.777 0.000 1.050 155 S CB 0.045 63.019 63.200 -0.378 0.000 0.939 155 S HN 0.331 nan 8.310 nan 0.000 0.490 156 V N 5.323 125.082 119.914 -0.259 0.000 2.370 156 V HA 0.348 4.468 4.120 -0.001 0.000 0.283 156 V C 0.632 176.683 176.094 -0.070 0.000 1.023 156 V CA -0.755 61.461 62.300 -0.139 0.000 0.857 156 V CB 1.388 33.139 31.823 -0.121 0.000 0.985 156 V HN 0.916 nan 8.190 nan 0.000 0.443 157 S N 4.035 119.706 115.700 -0.049 0.000 2.544 157 S HA 0.365 4.835 4.470 -0.001 0.000 0.290 157 S C 1.375 175.964 174.600 -0.018 0.000 1.276 157 S CA 0.897 59.084 58.200 -0.023 0.000 1.075 157 S CB -0.068 63.121 63.200 -0.019 0.000 0.849 157 S HN 1.855 nan 8.310 nan 0.000 0.494 158 G N 2.909 111.706 108.800 -0.005 0.000 2.162 158 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.260 158 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.260 158 G C 0.166 175.059 174.900 -0.012 0.000 0.976 158 G CA 0.168 45.265 45.100 -0.004 0.000 0.655 158 G HN 1.368 nan 8.290 nan 0.000 0.533 159 A N -0.149 122.659 122.820 -0.021 0.000 2.309 159 A HA 0.740 5.059 4.320 -0.001 0.000 0.298 159 A C 0.376 177.923 177.584 -0.062 0.000 1.165 159 A CA -0.140 51.873 52.037 -0.040 0.000 0.821 159 A CB 1.442 20.411 19.000 -0.052 0.000 1.102 159 A HN 1.062 nan 8.150 nan 0.000 0.500 160 V N 3.878 123.745 119.914 -0.077 0.000 2.427 160 V HA 0.234 4.354 4.120 -0.001 0.000 0.268 160 V C 0.133 176.102 176.094 -0.208 0.000 1.046 160 V CA -0.104 62.121 62.300 -0.125 0.000 0.970 160 V CB 0.856 32.633 31.823 -0.077 0.000 1.001 160 V HN 0.597 nan 8.190 nan 0.000 0.476 161 V N 6.118 125.775 119.914 -0.428 0.000 2.532 161 V HA 0.481 4.601 4.120 -0.001 0.000 0.295 161 V C 0.071 175.843 176.094 -0.538 0.000 1.041 161 V CA -0.935 61.053 62.300 -0.520 0.000 0.926 161 V CB 1.793 33.104 31.823 -0.854 0.000 0.992 161 V HN 0.816 nan 8.190 nan 0.000 0.457 162 K N 2.812 123.012 120.400 -0.333 0.000 2.259 162 K HA 0.836 5.155 4.320 -0.001 0.000 0.252 162 K C -1.477 174.942 176.600 -0.303 0.000 0.936 162 K CA -0.685 55.438 56.287 -0.274 0.000 0.810 162 K CB 2.446 34.852 32.500 -0.158 0.000 1.143 162 K HN 0.423 nan 8.250 nan 0.000 0.427 163 V N 1.274 120.935 119.914 -0.421 0.000 2.876 163 V HA 0.481 4.600 4.120 -0.001 0.000 0.312 163 V C -0.704 175.134 176.094 -0.427 0.000 1.085 163 V CA -0.770 61.252 62.300 -0.464 0.000 0.945 163 V CB 2.340 33.716 31.823 -0.745 0.000 1.017 163 V HN 0.820 nan 8.190 nan 0.000 0.428 164 T N 2.648 117.065 114.554 -0.230 0.000 2.921 164 T HA 0.671 5.020 4.350 -0.001 0.000 0.297 164 T C -0.915 173.753 174.700 -0.053 0.000 1.013 164 T CA -0.436 61.586 62.100 -0.130 0.000 0.990 164 T CB 1.789 70.610 68.868 -0.077 0.000 1.023 164 T HN 0.404 nan 8.240 nan 0.000 0.447 165 V N 4.379 124.300 119.914 0.011 0.000 2.656 165 V HA 0.629 4.748 4.120 -0.001 0.000 0.307 165 V C -0.631 175.514 176.094 0.086 0.000 1.051 165 V CA -0.816 61.546 62.300 0.103 0.000 0.893 165 V CB 1.842 33.811 31.823 0.243 0.000 0.999 165 V HN 0.801 nan 8.190 nan 0.000 0.426 166 I N 4.311 124.890 120.570 0.015 0.000 2.499 166 I HA 0.426 4.596 4.170 -0.001 0.000 0.288 166 I C -1.591 174.424 176.117 -0.169 0.000 1.048 166 I CA -0.728 60.520 61.300 -0.087 0.000 1.062 166 I CB 2.120 40.073 38.000 -0.079 0.000 1.238 166 I HN 0.648 nan 8.210 nan 0.000 0.426 167 Y N 5.282 125.254 120.300 -0.547 0.000 2.328 167 Y HA 0.396 4.945 4.550 -0.001 0.000 0.333 167 Y C -0.732 174.967 175.900 -0.335 0.000 0.958 167 Y CA -0.791 56.977 58.100 -0.553 0.000 1.167 167 Y CB 1.351 39.143 38.460 -1.113 0.000 1.151 167 Y HN 0.543 nan 8.280 nan 0.000 0.470 168 D N 3.290 123.265 120.400 -0.708 0.000 2.359 168 D HA 0.167 4.807 4.640 -0.001 0.000 0.230 168 D C 0.894 176.834 176.300 -0.600 0.000 1.118 168 D CA 0.172 53.888 54.000 -0.473 0.000 0.844 168 D CB 1.333 41.952 40.800 -0.303 0.000 1.059 168 D HN 0.598 nan 8.370 nan 0.000 0.493 169 S N 2.161 117.681 115.700 -0.300 0.000 2.374 169 S HA -0.255 4.215 4.470 -0.001 0.000 0.227 169 S C 1.766 176.299 174.600 -0.110 0.000 1.037 169 S CA 1.404 59.538 58.200 -0.109 0.000 1.024 169 S CB -0.468 62.774 63.200 0.070 0.000 0.861 169 S HN 0.420 nan 8.310 nan 0.000 0.456 170 S N 2.276 117.912 115.700 -0.107 0.000 2.351 170 S HA -0.111 4.359 4.470 -0.001 0.000 0.220 170 S C 2.306 176.850 174.600 -0.094 0.000 1.035 170 S CA 1.785 59.940 58.200 -0.076 0.000 1.031 170 S CB -1.317 61.843 63.200 -0.066 0.000 0.928 170 S HN 0.935 nan 8.310 nan 0.000 0.433 171 T N -0.894 113.577 114.554 -0.139 0.000 3.100 171 T HA 0.225 4.575 4.350 -0.001 0.000 0.253 171 T C 0.427 175.034 174.700 -0.154 0.000 1.118 171 T CA 0.208 62.233 62.100 -0.125 0.000 1.058 171 T CB -0.535 68.261 68.868 -0.120 0.000 0.953 171 T HN 0.385 nan 8.240 nan 0.000 0.515 172 K N 1.223 121.466 120.400 -0.262 0.000 3.071 172 K HA -0.124 4.196 4.320 -0.001 0.000 0.265 172 K C -0.735 175.713 176.600 -0.253 0.000 1.060 172 K CA 0.647 56.773 56.287 -0.269 0.000 0.767 172 K CB -2.374 30.127 32.500 0.002 0.000 1.241 172 K HN 0.474 nan 8.250 nan 0.000 0.486 173 T N 1.091 115.407 114.554 -0.398 0.000 2.795 173 T HA 0.466 4.816 4.350 -0.001 0.000 0.282 173 T C -0.414 174.175 174.700 -0.185 0.000 0.980 173 T CA -0.736 61.247 62.100 -0.195 0.000 1.012 173 T CB 1.401 70.180 68.868 -0.149 0.000 0.936 173 T HN 0.200 nan 8.240 nan 0.000 0.457 174 L N 4.304 125.563 121.223 0.060 0.000 2.280 174 L HA 0.613 4.953 4.340 -0.001 0.000 0.287 174 L C -0.289 176.638 176.870 0.095 0.000 1.023 174 L CA -0.105 54.840 54.840 0.174 0.000 0.819 174 L CB 0.882 43.128 42.059 0.312 0.000 1.212 174 L HN 0.708 nan 8.230 nan 0.000 0.420 175 S N 3.926 119.660 115.700 0.057 0.000 2.500 175 S HA 0.878 5.347 4.470 -0.001 0.000 0.301 175 S C -0.739 173.899 174.600 0.063 0.000 1.092 175 S CA -0.820 57.407 58.200 0.047 0.000 1.030 175 S CB 1.801 65.006 63.200 0.007 0.000 1.031 175 S HN 0.348 nan 8.310 nan 0.000 0.483 176 V N 1.229 121.185 119.914 0.070 0.000 2.628 176 V HA 0.885 5.005 4.120 -0.001 0.000 0.306 176 V C -0.145 175.977 176.094 0.045 0.000 1.045 176 V CA -0.755 61.590 62.300 0.075 0.000 0.905 176 V CB 1.647 33.537 31.823 0.112 0.000 0.997 176 V HN 1.206 nan 8.190 nan 0.000 0.436 177 A N 3.939 126.771 122.820 0.020 0.000 2.375 177 A HA 0.789 5.108 4.320 -0.001 0.000 0.291 177 A C -0.985 176.589 177.584 -0.018 0.000 1.160 177 A CA -0.466 51.575 52.037 0.005 0.000 0.747 177 A CB 1.362 20.357 19.000 -0.009 0.000 1.170 177 A HN 0.662 nan 8.150 nan 0.000 0.458 178 V N 2.617 122.532 119.914 0.002 0.000 2.350 178 V HA 0.397 4.516 4.120 -0.001 0.000 0.276 178 V C 0.233 176.335 176.094 0.012 0.000 1.028 178 V CA -0.243 62.042 62.300 -0.024 0.000 0.860 178 V CB 1.381 33.180 31.823 -0.040 0.000 0.990 178 V HN 0.829 nan 8.190 nan 0.000 0.453 179 T N 5.136 119.672 114.554 -0.030 0.000 2.811 179 T HA 0.280 4.629 4.350 -0.001 0.000 0.309 179 T C 0.347 175.052 174.700 0.008 0.000 1.005 179 T CA -0.338 61.758 62.100 -0.007 0.000 0.955 179 T CB -0.011 68.834 68.868 -0.039 0.000 0.970 179 T HN 0.580 nan 8.240 nan 0.000 0.496 180 N N 1.950 120.696 118.700 0.076 0.000 2.288 180 N HA 0.044 4.783 4.740 -0.001 0.000 0.237 180 N C 1.271 176.786 175.510 0.009 0.000 1.311 180 N CA -0.573 52.525 53.050 0.080 0.000 0.909 180 N CB 0.450 39.004 38.487 0.112 0.000 1.167 180 N HN 0.542 nan 8.380 nan 0.000 0.476 181 D N -0.100 120.292 120.400 -0.012 0.000 2.123 181 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 181 D C 1.303 177.592 176.300 -0.018 0.000 0.992 181 D CA 1.279 55.262 54.000 -0.029 0.000 0.833 181 D CB -0.215 40.562 40.800 -0.039 0.000 0.954 181 D HN 0.559 nan 8.370 nan 0.000 0.455 182 N N -1.215 117.478 118.700 -0.012 0.000 2.334 182 N HA -0.187 4.553 4.740 -0.001 0.000 0.187 182 N C 1.290 176.800 175.510 0.000 0.000 1.016 182 N CA 1.329 54.375 53.050 -0.007 0.000 0.879 182 N CB 0.000 38.486 38.487 -0.003 0.000 0.965 182 N HN 0.384 nan 8.380 nan 0.000 0.438 183 G N 0.114 108.916 108.800 0.004 0.000 2.279 183 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.223 183 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.223 183 G C -0.389 174.521 174.900 0.016 0.000 1.015 183 G CA 0.140 45.243 45.100 0.005 0.000 0.621 183 G HN 0.404 nan 8.290 nan 0.000 0.506 184 D N 1.423 121.839 120.400 0.027 0.000 2.414 184 D HA 0.504 5.144 4.640 -0.001 0.000 0.242 184 D C 1.091 177.427 176.300 0.060 0.000 1.129 184 D CA 0.519 54.544 54.000 0.042 0.000 0.885 184 D CB 0.971 41.802 40.800 0.050 0.000 1.198 184 D HN 0.855 nan 8.370 nan 0.000 0.437 185 I N -2.033 118.573 120.570 0.059 0.000 2.562 185 I HA 0.582 4.752 4.170 -0.001 0.000 0.301 185 I C -0.374 175.797 176.117 0.090 0.000 1.003 185 I CA -0.600 60.739 61.300 0.065 0.000 1.127 185 I CB 2.142 40.164 38.000 0.037 0.000 1.304 185 I HN -0.032 nan 8.210 nan 0.000 0.446 186 T N 3.094 117.712 114.554 0.107 0.000 2.841 186 T HA 0.657 5.007 4.350 -0.001 0.000 0.283 186 T C -0.238 174.509 174.700 0.078 0.000 1.000 186 T CA -0.560 61.613 62.100 0.122 0.000 0.977 186 T CB 1.770 70.753 68.868 0.192 0.000 0.979 186 T HN 0.914 nan 8.240 nan 0.000 0.446 187 T N 0.372 114.969 114.554 0.072 0.000 2.906 187 T HA 0.856 5.206 4.350 -0.001 0.000 0.295 187 T C -0.828 173.908 174.700 0.059 0.000 1.075 187 T CA -0.877 61.257 62.100 0.056 0.000 1.005 187 T CB 1.707 70.600 68.868 0.041 0.000 1.136 187 T HN 0.678 nan 8.240 nan 0.000 0.498 188 I N 0.283 120.886 120.570 0.055 0.000 2.787 188 I HA 0.707 4.877 4.170 -0.001 0.000 0.294 188 I C -1.824 174.326 176.117 0.055 0.000 1.365 188 I CA -0.887 60.447 61.300 0.056 0.000 1.029 188 I CB 1.768 39.804 38.000 0.060 0.000 1.313 188 I HN 1.222 nan 8.210 nan 0.000 0.431 189 A N 5.016 127.866 122.820 0.050 0.000 2.572 189 A HA 0.865 5.185 4.320 -0.001 0.000 0.295 189 A C -1.550 176.065 177.584 0.051 0.000 1.072 189 A CA -0.424 51.642 52.037 0.048 0.000 0.691 189 A CB 2.100 21.116 19.000 0.027 0.000 1.291 189 A HN 0.614 nan 8.150 nan 0.000 0.404 190 Q N 0.388 120.225 119.800 0.061 0.000 2.386 190 Q HA 0.504 4.843 4.340 -0.001 0.000 0.274 190 Q C -2.101 173.943 176.000 0.073 0.000 1.011 190 Q CA -0.408 55.434 55.803 0.064 0.000 0.867 190 Q CB 2.042 30.827 28.738 0.078 0.000 1.409 190 Q HN 0.814 nan 8.270 nan 0.000 0.395 191 V N 3.775 123.723 119.914 0.056 0.000 2.427 191 V HA 0.519 4.639 4.120 -0.001 0.000 0.268 191 V C -0.519 175.632 176.094 0.096 0.000 1.046 191 V CA -0.209 62.126 62.300 0.057 0.000 0.970 191 V CB 0.985 32.824 31.823 0.026 0.000 1.001 191 V HN 0.600 nan 8.190 nan 0.000 0.476 192 V N 4.076 124.089 119.914 0.165 0.000 2.577 192 V HA 0.369 4.488 4.120 -0.001 0.000 0.303 192 V C -0.430 175.796 176.094 0.220 0.000 1.042 192 V CA -0.781 61.625 62.300 0.177 0.000 0.872 192 V CB 2.130 34.073 31.823 0.200 0.000 0.998 192 V HN 0.784 nan 8.190 nan 0.000 0.423 193 D N 3.976 124.451 120.400 0.125 0.000 2.441 193 D HA 0.306 4.945 4.640 -0.001 0.000 0.221 193 D C 1.099 177.433 176.300 0.057 0.000 1.156 193 D CA -0.045 54.013 54.000 0.096 0.000 0.896 193 D CB 1.117 41.929 40.800 0.021 0.000 1.028 193 D HN 0.456 nan 8.370 nan 0.000 0.509 194 L N 3.061 124.331 121.223 0.079 0.000 2.083 194 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 194 L C 2.351 179.205 176.870 -0.026 0.000 1.083 194 L CA 0.928 55.783 54.840 0.025 0.000 0.752 194 L CB -0.224 41.829 42.059 -0.009 0.000 0.899 194 L HN 0.377 nan 8.230 nan 0.000 0.433 195 K N 0.412 120.684 120.400 -0.214 0.000 2.147 195 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 195 K C 1.921 178.220 176.600 -0.501 0.000 1.049 195 K CA 1.273 57.107 56.287 -0.756 0.000 0.936 195 K CB 0.051 32.039 32.500 -0.853 0.000 0.722 195 K HN 0.288 nan 8.250 nan 0.000 0.446 196 A N 0.195 122.881 122.820 -0.223 0.000 2.147 196 A HA 0.050 4.370 4.320 -0.001 0.000 0.211 196 A C 1.493 179.067 177.584 -0.017 0.000 1.160 196 A CA 0.463 52.427 52.037 -0.121 0.000 0.781 196 A CB 0.154 19.101 19.000 -0.089 0.000 0.842 196 A HN 0.075 nan 8.150 nan 0.000 0.475 197 K N -0.862 119.555 120.400 0.029 0.000 2.335 197 K HA 0.400 4.720 4.320 -0.001 0.000 0.195 197 K C 0.143 176.884 176.600 0.235 0.000 1.058 197 K CA 0.380 56.727 56.287 0.101 0.000 0.988 197 K CB 0.145 32.695 32.500 0.083 0.000 0.880 197 K HN 0.412 nan 8.250 nan 0.000 0.513 198 L N 1.844 123.193 121.223 0.209 0.000 2.309 198 L HA 0.425 4.765 4.340 -0.001 0.000 0.261 198 L C -2.340 174.757 176.870 0.379 0.000 1.021 198 L CA -2.232 52.740 54.840 0.220 0.000 0.823 198 L CB 2.249 44.358 42.059 0.084 0.000 1.366 198 L HN -0.133 nan 8.230 nan 0.000 0.423 199 P HA 0.169 nan 4.420 nan 0.000 0.279 199 P C -0.163 177.139 177.300 0.003 0.000 1.282 199 P CA -0.356 62.882 63.100 0.231 0.000 0.788 199 P CB 0.963 32.703 31.700 0.065 0.000 1.139 200 E N -0.447 119.459 120.200 -0.489 0.000 2.077 200 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 200 E C 0.509 176.861 176.600 -0.413 0.000 0.989 200 E CA 1.220 57.043 56.400 -0.961 0.000 0.800 200 E CB -0.014 29.118 29.700 -0.947 0.000 0.746 200 E HN 0.309 nan 8.360 nan 0.000 0.452 201 R N 0.474 120.831 120.500 -0.239 0.000 2.387 201 R HA 0.343 4.682 4.340 -0.001 0.000 0.314 201 R C -0.623 175.605 176.300 -0.120 0.000 0.958 201 R CA -0.469 55.548 56.100 -0.138 0.000 0.846 201 R CB 1.921 32.151 30.300 -0.116 0.000 1.147 201 R HN -0.064 nan 8.270 nan 0.000 0.447 202 V N -1.122 118.723 119.914 -0.116 0.000 3.156 202 V HA 0.662 4.782 4.120 -0.001 0.000 0.311 202 V C -0.846 175.126 176.094 -0.204 0.000 1.208 202 V CA -1.143 61.037 62.300 -0.201 0.000 1.063 202 V CB 2.453 34.089 31.823 -0.312 0.000 1.098 202 V HN 0.605 nan 8.190 nan 0.000 0.452 203 K N 0.640 120.850 120.400 -0.317 0.000 2.427 203 K HA 0.664 4.983 4.320 -0.001 0.000 0.252 203 K C -1.898 174.395 176.600 -0.511 0.000 0.931 203 K CA -0.292 55.841 56.287 -0.256 0.000 0.793 203 K CB 2.286 34.669 32.500 -0.194 0.000 1.211 203 K HN 0.585 nan 8.250 nan 0.000 0.426 204 F N 0.409 120.156 119.950 -0.337 0.000 2.399 204 F HA 0.693 5.220 4.527 -0.001 0.000 0.328 204 F C 1.056 176.537 175.800 -0.531 0.000 1.084 204 F CA 0.094 57.795 58.000 -0.498 0.000 1.053 204 F CB 2.053 40.905 39.000 -0.246 0.000 1.209 204 F HN 0.677 nan 8.300 nan 0.000 0.502 205 G N 0.637 108.898 108.800 -0.897 0.000 2.340 205 G HA2 0.488 4.448 3.960 -0.001 0.000 0.299 205 G HA3 0.488 4.448 3.960 -0.001 0.000 0.299 205 G C -2.202 171.952 174.900 -1.243 0.000 1.291 205 G CA -0.858 43.656 45.100 -0.978 0.000 0.841 205 G HN 0.289 nan 8.290 nan 0.000 0.500 206 F N -0.091 119.646 119.950 -0.355 0.000 2.579 206 F HA 0.885 5.412 4.527 -0.000 0.000 0.324 206 F C 0.575 176.428 175.800 0.088 0.000 1.058 206 F CA -0.728 57.185 58.000 -0.145 0.000 0.944 206 F CB 2.611 41.425 39.000 -0.310 0.000 1.245 206 F HN 0.595 nan 8.300 nan 0.000 0.477 207 S N 0.630 116.448 115.700 0.197 0.000 2.537 207 S HA 0.910 5.380 4.470 -0.001 0.000 0.270 207 S C -1.611 172.905 174.600 -0.140 0.000 1.142 207 S CA -0.217 57.975 58.200 -0.014 0.000 0.870 207 S CB 1.452 64.515 63.200 -0.227 0.000 1.112 207 S HN 1.202 nan 8.310 nan 0.000 0.466 208 A N 1.806 124.495 122.820 -0.218 0.000 2.609 208 A HA 0.966 5.286 4.320 -0.001 0.000 0.291 208 A C -0.642 176.735 177.584 -0.346 0.000 1.096 208 A CA -0.193 51.609 52.037 -0.392 0.000 0.684 208 A CB 1.308 19.924 19.000 -0.640 0.000 1.282 208 A HN 1.922 nan 8.150 nan 0.000 0.412 209 S N -0.980 114.493 115.700 -0.379 0.000 2.643 209 S HA 0.928 5.398 4.470 -0.001 0.000 0.270 209 S C -0.188 174.352 174.600 -0.100 0.000 1.166 209 S CA -0.168 57.915 58.200 -0.196 0.000 0.815 209 S CB 1.094 64.213 63.200 -0.136 0.000 1.139 209 S HN 2.350 nan 8.310 nan 0.000 0.472 210 G N -0.075 108.694 108.800 -0.051 0.000 2.866 210 G HA2 0.783 4.743 3.960 -0.001 0.000 0.289 210 G HA3 0.783 4.743 3.960 -0.001 0.000 0.289 210 G C -0.476 174.394 174.900 -0.051 0.000 1.396 210 G CA -0.134 44.953 45.100 -0.023 0.000 0.848 210 G HN 1.525 nan 8.290 nan 0.000 0.515 211 S N -1.486 114.176 115.700 -0.063 0.000 3.379 211 S HA 0.507 4.976 4.470 -0.001 0.000 0.273 211 S C 1.301 175.871 174.600 -0.051 0.000 1.027 211 S CA -0.271 57.895 58.200 -0.057 0.000 1.098 211 S CB 0.596 63.751 63.200 -0.075 0.000 1.317 211 S HN 0.608 nan 8.310 nan 0.000 0.715 212 L N 0.235 121.444 121.223 -0.023 0.000 2.102 212 L HA 0.313 4.652 4.340 -0.001 0.000 0.202 212 L C 2.156 179.072 176.870 0.075 0.000 1.076 212 L CA 1.561 56.409 54.840 0.013 0.000 0.761 212 L CB -0.777 41.296 42.059 0.023 0.000 0.921 212 L HN 0.884 nan 8.230 nan 0.000 0.444 213 G N -1.218 107.628 108.800 0.076 0.000 2.887 213 G HA2 0.127 4.087 3.960 -0.001 0.000 0.211 213 G HA3 0.127 4.087 3.960 -0.001 0.000 0.211 213 G C 0.613 175.621 174.900 0.179 0.000 1.152 213 G CA 0.418 45.620 45.100 0.169 0.000 0.769 213 G HN 0.432 nan 8.290 nan 0.000 0.541 214 G N 0.370 109.191 108.800 0.034 0.000 2.384 214 G HA2 0.644 4.604 3.960 -0.001 0.000 0.316 214 G HA3 0.644 4.604 3.960 -0.001 0.000 0.316 214 G C -0.623 174.253 174.900 -0.040 0.000 1.160 214 G CA -0.661 44.440 45.100 0.002 0.000 0.936 214 G HN 0.227 nan 8.290 nan 0.000 0.455 215 R N 1.318 121.795 120.500 -0.039 0.000 2.643 215 R HA 0.545 4.885 4.340 -0.001 0.000 0.269 215 R C -0.899 175.364 176.300 -0.063 0.000 1.037 215 R CA -0.862 55.161 56.100 -0.128 0.000 0.894 215 R CB 2.507 32.534 30.300 -0.455 0.000 1.238 215 R HN 0.805 nan 8.270 nan 0.000 0.459 216 Q N 1.526 121.271 119.800 -0.091 0.000 2.687 216 Q HA 0.417 4.757 4.340 -0.001 0.000 0.295 216 Q C -1.305 174.535 176.000 -0.268 0.000 0.920 216 Q CA -0.958 54.746 55.803 -0.164 0.000 0.766 216 Q CB 1.258 29.875 28.738 -0.202 0.000 1.467 216 Q HN 0.497 nan 8.270 nan 0.000 0.415 217 I N 2.120 122.558 120.570 -0.220 0.000 2.396 217 I HA 0.209 4.379 4.170 -0.001 0.000 0.289 217 I C -0.746 175.224 176.117 -0.245 0.000 1.056 217 I CA -0.216 60.994 61.300 -0.150 0.000 1.365 217 I CB 0.230 38.194 38.000 -0.060 0.000 1.407 217 I HN 0.505 nan 8.210 nan 0.000 0.509 218 H N 6.733 125.806 119.070 0.005 0.000 2.587 218 H HA 0.609 5.165 4.556 -0.000 0.000 0.325 218 H C -0.804 174.517 175.328 -0.011 0.000 1.012 218 H CA -0.452 55.597 56.048 0.002 0.000 1.213 218 H CB 1.126 30.870 29.762 -0.030 0.000 1.431 218 H HN 0.395 nan 8.280 nan 0.000 0.492 219 L N 3.789 125.082 121.223 0.116 0.000 2.370 219 L HA 0.497 4.836 4.340 -0.001 0.000 0.266 219 L C -0.794 176.099 176.870 0.038 0.000 1.002 219 L CA -1.011 53.866 54.840 0.061 0.000 0.818 219 L CB 2.080 44.182 42.059 0.071 0.000 1.325 219 L HN 0.497 nan 8.230 nan 0.000 0.418 220 I N 2.049 122.586 120.570 -0.056 0.000 2.389 220 I HA 0.365 4.534 4.170 -0.001 0.000 0.288 220 I C 0.606 176.783 176.117 0.099 0.000 0.999 220 I CA -0.194 61.024 61.300 -0.136 0.000 1.129 220 I CB 1.723 39.415 38.000 -0.514 0.000 1.288 220 I HN 0.700 nan 8.210 nan 0.000 0.444 221 R N 2.895 123.524 120.500 0.214 0.000 2.195 221 R HA 0.185 4.524 4.340 -0.001 0.000 0.197 221 R C 0.248 176.802 176.300 0.422 0.000 0.990 221 R CA 0.313 56.593 56.100 0.300 0.000 1.048 221 R CB 0.415 30.819 30.300 0.173 0.000 0.997 221 R HN 0.759 nan 8.270 nan 0.000 0.502 222 S N -1.455 114.524 115.700 0.464 0.000 2.615 222 S HA 0.533 5.003 4.470 -0.001 0.000 0.269 222 S C -2.131 172.908 174.600 0.731 0.000 1.161 222 S CA -0.979 57.501 58.200 0.467 0.000 0.817 222 S CB 2.101 65.465 63.200 0.274 0.000 1.131 222 S HN 0.250 nan 8.310 nan 0.000 0.467 223 W N 1.899 123.504 121.300 0.508 0.000 4.000 223 W HA 0.594 5.254 4.660 -0.000 0.000 0.302 223 W C -1.456 175.351 176.519 0.480 0.000 1.206 223 W CA -0.323 57.398 57.345 0.627 0.000 1.286 223 W CB 1.184 31.192 29.460 0.914 0.000 1.234 223 W HN 1.240 nan 8.180 nan 0.000 0.477 224 S N 4.472 120.391 115.700 0.366 0.000 2.566 224 S HA 0.915 5.385 4.470 -0.001 0.000 0.298 224 S C -1.431 172.995 174.600 -0.291 0.000 1.083 224 S CA -0.599 57.545 58.200 -0.093 0.000 0.978 224 S CB 2.834 66.012 63.200 -0.036 0.000 1.073 224 S HN 0.678 nan 8.310 nan 0.000 0.491 225 F N 0.385 119.755 119.950 -0.967 0.000 2.628 225 F HA 0.660 5.186 4.527 -0.001 0.000 0.309 225 F C -1.458 173.862 175.800 -0.799 0.000 1.108 225 F CA 0.006 57.417 58.000 -0.981 0.000 0.971 225 F CB 2.031 39.997 39.000 -1.724 0.000 1.279 225 F HN 0.769 nan 8.300 nan 0.000 0.441 226 T N 3.240 117.185 114.554 -1.015 0.000 3.172 226 T HA 0.571 4.921 4.350 -0.001 0.000 0.320 226 T C -1.444 172.831 174.700 -0.709 0.000 1.085 226 T CA -0.822 60.902 62.100 -0.626 0.000 1.052 226 T CB 1.467 70.131 68.868 -0.340 0.000 1.107 226 T HN 0.716 nan 8.240 nan 0.000 0.458 227 S N 1.580 117.044 115.700 -0.392 0.000 2.548 227 S HA 0.876 5.345 4.470 -0.001 0.000 0.286 227 S C -0.896 173.704 174.600 -0.001 0.000 1.098 227 S CA -0.793 57.321 58.200 -0.144 0.000 0.930 227 S CB 2.115 65.332 63.200 0.028 0.000 1.070 227 S HN 0.520 nan 8.310 nan 0.000 0.480 228 T N 2.812 117.397 114.554 0.051 0.000 2.937 228 T HA 0.536 4.886 4.350 -0.001 0.000 0.297 228 T C -1.387 173.370 174.700 0.096 0.000 0.991 228 T CA -0.449 61.684 62.100 0.056 0.000 0.990 228 T CB 1.173 70.054 68.868 0.021 0.000 0.991 228 T HN 0.698 nan 8.240 nan 0.000 0.440 229 L N 4.715 125.998 121.223 0.099 0.000 2.313 229 L HA 0.644 4.984 4.340 -0.001 0.000 0.283 229 L C -0.741 176.179 176.870 0.084 0.000 1.013 229 L CA -0.673 54.236 54.840 0.115 0.000 0.816 229 L CB 0.728 42.865 42.059 0.130 0.000 1.236 229 L HN 0.647 nan 8.230 nan 0.000 0.419 230 I N 4.439 125.057 120.570 0.081 0.000 2.452 230 I HA 0.173 4.342 4.170 -0.001 0.000 0.287 230 I C 0.086 176.242 176.117 0.065 0.000 1.079 230 I CA -0.139 61.198 61.300 0.061 0.000 1.387 230 I CB 0.935 38.966 38.000 0.052 0.000 1.404 230 I HN 0.706 nan 8.210 nan 0.000 0.522 231 T N 1.714 116.299 114.554 0.052 0.000 3.042 231 T HA 0.520 4.869 4.350 -0.001 0.000 0.356 231 T C -0.176 174.547 174.700 0.040 0.000 1.233 231 T CA -0.658 61.471 62.100 0.048 0.000 1.038 231 T CB 0.836 69.728 68.868 0.040 0.000 1.089 231 T HN 0.809 nan 8.240 nan 0.000 0.531 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 232 T CA 0.000 62.120 62.100 0.034 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