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_A 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N 2.260 122.483 120.200 0.039 0.000 2.101 2 E HA 0.569 4.919 4.350 -0.000 0.000 0.260 2 E C -0.335 176.297 176.600 0.053 0.000 0.897 2 E CA -0.107 56.320 56.400 0.045 0.000 0.744 2 E CB 0.801 30.532 29.700 0.052 0.000 1.140 2 E HN 0.577 nan 8.360 nan 0.000 0.419 3 T N 1.710 116.288 114.554 0.041 0.000 2.945 3 T HA 0.547 4.897 4.350 -0.000 0.000 0.286 3 T C -0.731 173.999 174.700 0.049 0.000 1.025 3 T CA -0.671 61.450 62.100 0.035 0.000 1.039 3 T CB 1.769 70.640 68.868 0.005 0.000 1.068 3 T HN 0.180 nan 8.240 nan 0.000 0.497 4 V N 2.441 122.386 119.914 0.053 0.000 2.624 4 V HA 0.592 4.712 4.120 -0.000 0.000 0.294 4 V C -0.496 175.610 176.094 0.021 0.000 1.077 4 V CA -0.770 61.576 62.300 0.076 0.000 0.905 4 V CB 1.520 33.429 31.823 0.144 0.000 1.025 4 V HN 1.116 nan 8.190 nan 0.000 0.440 5 S N 4.896 120.568 115.700 -0.046 0.000 2.599 5 S HA 1.018 5.488 4.470 -0.000 0.000 0.287 5 S C -0.973 173.512 174.600 -0.193 0.000 1.105 5 S CA -0.634 57.441 58.200 -0.208 0.000 0.899 5 S CB 2.937 66.017 63.200 -0.200 0.000 1.100 5 S HN 1.158 nan 8.310 nan 0.000 0.482 6 F N -0.908 118.839 119.950 -0.338 0.000 2.831 6 F HA 0.850 5.377 4.527 -0.000 0.000 0.318 6 F C -1.352 174.087 175.800 -0.603 0.000 1.174 6 F CA -1.036 56.650 58.000 -0.524 0.000 0.918 6 F CB 0.832 39.366 39.000 -0.776 0.000 1.364 6 F HN 0.687 nan 8.300 nan 0.000 0.475 7 N N -0.564 117.856 118.700 -0.466 0.000 2.371 7 N HA 0.685 5.425 4.740 -0.000 0.000 0.280 7 N C -2.352 172.709 175.510 -0.749 0.000 1.084 7 N CA -0.478 52.293 53.050 -0.464 0.000 0.892 7 N CB 1.944 40.286 38.487 -0.242 0.000 1.653 7 N HN 0.609 nan 8.380 nan 0.000 0.480 8 F N 1.649 121.575 119.950 -0.040 0.000 2.941 8 F HA 0.410 4.937 4.527 -0.000 0.000 0.359 8 F C 0.610 176.266 175.800 -0.240 0.000 1.231 8 F CA -0.883 56.942 58.000 -0.292 0.000 1.089 8 F CB 1.206 39.803 39.000 -0.671 0.000 1.407 8 F HN 0.414 nan 8.300 nan 0.000 0.538 9 N N 0.951 119.649 118.700 -0.004 0.000 2.299 9 N HA 0.055 4.795 4.740 -0.000 0.000 0.187 9 N C -0.248 175.279 175.510 0.027 0.000 1.099 9 N CA 0.290 53.361 53.050 0.035 0.000 0.867 9 N CB 0.721 39.228 38.487 0.033 0.000 0.974 9 N HN 0.488 nan 8.380 nan 0.000 0.477 10 S N -0.621 115.036 115.700 -0.071 0.000 2.548 10 S HA 0.551 5.021 4.470 -0.000 0.000 0.278 10 S C -1.014 173.508 174.600 -0.131 0.000 1.150 10 S CA -0.901 57.304 58.200 0.008 0.000 0.907 10 S CB 0.611 63.849 63.200 0.064 0.000 1.108 10 S HN -0.074 nan 8.310 nan 0.000 0.459 11 F N 1.521 121.526 119.950 0.092 0.000 2.452 11 F HA 0.882 5.409 4.527 -0.000 0.000 0.353 11 F C 0.844 176.685 175.800 0.068 0.000 1.089 11 F CA -0.281 57.737 58.000 0.030 0.000 1.080 11 F CB 1.682 40.675 39.000 -0.011 0.000 1.399 11 F HN 0.945 nan 8.300 nan 0.000 0.492 12 S N -1.350 114.531 115.700 0.301 0.000 2.586 12 S HA 0.241 4.711 4.470 -0.000 0.000 0.296 12 S C -1.603 173.143 174.600 0.245 0.000 1.120 12 S CA -1.267 57.062 58.200 0.215 0.000 0.927 12 S CB 0.671 63.951 63.200 0.133 0.000 1.114 12 S HN 0.551 nan 8.310 nan 0.000 0.453 13 E N 1.458 121.755 120.200 0.161 0.000 2.491 13 E HA 0.382 4.732 4.350 -0.000 0.000 0.250 13 E C 1.157 177.813 176.600 0.092 0.000 1.061 13 E CA 0.838 57.272 56.400 0.056 0.000 0.942 13 E CB 0.044 29.657 29.700 -0.145 0.000 0.957 13 E HN 1.067 nan 8.360 nan 0.000 0.480 14 G N 4.419 113.313 108.800 0.157 0.000 3.826 14 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.194 14 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.194 14 G C 0.173 175.133 174.900 0.100 0.000 2.087 14 G CA -0.357 44.802 45.100 0.098 0.000 1.230 14 G HN 0.613 nan 8.290 nan 0.000 0.393 15 N N 3.713 122.472 118.700 0.099 0.000 2.211 15 N HA 0.077 4.817 4.740 -0.000 0.000 0.283 15 N C -0.381 175.153 175.510 0.040 0.000 1.393 15 N CA 0.029 53.121 53.050 0.070 0.000 0.954 15 N CB 0.835 39.366 38.487 0.074 0.000 1.349 15 N HN 0.220 nan 8.380 nan 0.000 0.491 16 P HA -0.220 nan 4.420 nan 0.000 0.222 16 P C 0.747 177.993 177.300 -0.089 0.000 1.142 16 P CA 1.009 64.097 63.100 -0.021 0.000 0.788 16 P CB 0.096 31.783 31.700 -0.022 0.000 0.767 17 A N -0.649 122.130 122.820 -0.068 0.000 2.125 17 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 17 A C 1.456 178.911 177.584 -0.215 0.000 1.156 17 A CA 0.768 52.719 52.037 -0.144 0.000 0.671 17 A CB -0.655 18.420 19.000 0.124 0.000 0.794 17 A HN 0.231 nan 8.150 nan 0.000 0.459 18 I N 0.204 120.672 120.570 -0.171 0.000 2.498 18 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 18 I C -1.092 174.851 176.117 -0.291 0.000 1.032 18 I CA -0.539 60.603 61.300 -0.263 0.000 1.073 18 I CB 1.999 39.775 38.000 -0.373 0.000 1.251 18 I HN 0.252 nan 8.210 nan 0.000 0.426 19 N N 5.597 124.112 118.700 -0.308 0.000 2.361 19 N HA 0.587 5.327 4.740 -0.000 0.000 0.302 19 N C -1.460 173.871 175.510 -0.298 0.000 1.074 19 N CA -0.652 52.291 53.050 -0.179 0.000 0.850 19 N CB 1.902 40.338 38.487 -0.086 0.000 1.228 19 N HN 0.196 nan 8.380 nan 0.000 0.491 20 F N 0.538 120.471 119.950 -0.029 0.000 2.470 20 F HA 0.426 4.953 4.527 -0.000 0.000 0.329 20 F C 0.354 176.141 175.800 -0.022 0.000 1.072 20 F CA -0.593 57.391 58.000 -0.027 0.000 0.989 20 F CB 1.257 40.236 39.000 -0.035 0.000 1.193 20 F HN 0.097 nan 8.300 nan 0.000 0.481 21 Q N 1.311 121.210 119.800 0.166 0.000 2.263 21 Q HA 0.527 4.867 4.340 -0.000 0.000 0.266 21 Q C 0.165 176.199 176.000 0.056 0.000 1.002 21 Q CA -0.218 55.636 55.803 0.084 0.000 0.790 21 Q CB 2.327 31.098 28.738 0.055 0.000 1.272 21 Q HN 0.937 nan 8.270 nan 0.000 0.435 22 G N 3.118 111.935 108.800 0.027 0.000 2.578 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 22 G C -0.398 174.501 174.900 -0.002 0.000 1.176 22 G CA 0.007 45.106 45.100 -0.001 0.000 0.968 22 G HN 0.612 nan 8.290 nan 0.000 0.583 23 D N 0.968 121.361 120.400 -0.012 0.000 2.424 23 D HA 0.334 4.974 4.640 -0.000 0.000 0.220 23 D C 1.181 177.474 176.300 -0.012 0.000 1.150 23 D CA 0.146 54.132 54.000 -0.023 0.000 0.831 23 D CB 0.840 41.618 40.800 -0.036 0.000 0.981 23 D HN 0.379 nan 8.370 nan 0.000 0.500 24 V N 0.970 120.906 119.914 0.035 0.000 3.061 24 V HA 0.050 4.170 4.120 -0.000 0.000 0.306 24 V C 0.848 176.942 176.094 0.000 0.000 1.118 24 V CA 0.722 63.071 62.300 0.081 0.000 1.231 24 V CB 1.080 33.082 31.823 0.298 0.000 0.956 24 V HN 0.159 nan 8.190 nan 0.000 0.499 25 T N 3.239 117.794 114.554 0.001 0.000 3.097 25 T HA 0.446 4.796 4.350 -0.000 0.000 0.332 25 T C -1.061 173.632 174.700 -0.011 0.000 1.269 25 T CA -0.473 61.590 62.100 -0.062 0.000 1.076 25 T CB 1.386 70.221 68.868 -0.056 0.000 1.209 25 T HN 0.409 nan 8.240 nan 0.000 0.474 26 V N 6.102 125.999 119.914 -0.029 0.000 2.530 26 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 26 V C 0.566 176.678 176.094 0.031 0.000 1.048 26 V CA -0.539 61.785 62.300 0.040 0.000 0.997 26 V CB 1.006 32.865 31.823 0.060 0.000 0.987 26 V HN 0.771 nan 8.190 nan 0.000 0.477 27 L N 3.710 124.966 121.223 0.055 0.000 2.399 27 L HA 0.241 4.581 4.340 -0.000 0.000 0.266 27 L C 1.824 178.724 176.870 0.049 0.000 1.114 27 L CA -0.082 54.785 54.840 0.045 0.000 0.804 27 L CB 1.750 43.839 42.059 0.050 0.000 1.146 27 L HN 0.912 nan 8.230 nan 0.000 0.451 28 S N 0.583 116.304 115.700 0.035 0.000 2.413 28 S HA -0.281 4.189 4.470 -0.000 0.000 0.237 28 S C 1.071 175.697 174.600 0.044 0.000 1.044 28 S CA 1.917 60.138 58.200 0.034 0.000 1.024 28 S CB -0.985 62.230 63.200 0.025 0.000 0.829 28 S HN 0.912 nan 8.310 nan 0.000 0.475 29 N N 0.996 119.728 118.700 0.055 0.000 2.220 29 N HA 0.351 5.091 4.740 -0.000 0.000 0.193 29 N C 1.636 177.197 175.510 0.084 0.000 1.052 29 N CA 0.586 53.674 53.050 0.063 0.000 0.898 29 N CB -0.456 38.070 38.487 0.064 0.000 1.080 29 N HN 0.444 nan 8.380 nan 0.000 0.467 30 G N -0.950 107.919 108.800 0.115 0.000 3.812 30 G HA2 0.093 4.053 3.960 -0.000 0.000 0.149 30 G HA3 0.093 4.053 3.960 -0.000 0.000 0.149 30 G C -0.429 174.622 174.900 0.252 0.000 1.225 30 G CA -0.453 44.745 45.100 0.163 0.000 0.812 30 G HN 0.277 nan 8.290 nan 0.000 0.753 31 N N 0.037 118.859 118.700 0.203 0.000 2.267 31 N HA 0.400 5.140 4.740 -0.000 0.000 0.226 31 N C -0.656 174.930 175.510 0.127 0.000 1.314 31 N CA 0.392 53.562 53.050 0.199 0.000 0.887 31 N CB 1.022 39.581 38.487 0.121 0.000 1.120 31 N HN 0.073 nan 8.380 nan 0.000 0.440 32 I N 0.526 121.099 120.570 0.005 0.000 2.474 32 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 32 I C -0.424 175.669 176.117 -0.041 0.000 1.005 32 I CA -0.465 60.791 61.300 -0.074 0.000 1.113 32 I CB 1.864 39.667 38.000 -0.329 0.000 1.289 32 I HN 0.457 nan 8.210 nan 0.000 0.436 33 Q N 6.440 126.238 119.800 -0.003 0.000 2.363 33 Q HA 0.387 4.727 4.340 -0.000 0.000 0.265 33 Q C -0.177 175.828 176.000 0.010 0.000 1.032 33 Q CA -0.527 55.283 55.803 0.011 0.000 0.746 33 Q CB 1.532 30.281 28.738 0.018 0.000 1.237 33 Q HN 0.740 nan 8.270 nan 0.000 0.475 34 L N 1.688 122.913 121.223 0.004 0.000 1.937 34 L HA -0.039 4.301 4.340 -0.000 0.000 0.213 34 L C 1.423 178.269 176.870 -0.039 0.000 1.077 34 L CA 1.329 56.157 54.840 -0.020 0.000 0.758 34 L CB -1.078 40.946 42.059 -0.060 0.000 0.888 34 L HN 0.645 nan 8.230 nan 0.000 0.433 35 T N -1.162 113.351 114.554 -0.068 0.000 2.898 35 T HA 0.074 4.424 4.350 -0.000 0.000 0.301 35 T C 0.059 174.737 174.700 -0.037 0.000 1.049 35 T CA -0.684 61.370 62.100 -0.077 0.000 1.095 35 T CB 1.090 69.891 68.868 -0.111 0.000 0.976 35 T HN 0.167 nan 8.240 nan 0.000 0.539 36 N N 1.200 119.869 118.700 -0.052 0.000 2.456 36 N HA 0.199 4.939 4.740 -0.000 0.000 0.288 36 N C 0.375 175.840 175.510 -0.074 0.000 1.059 36 N CA -0.678 52.341 53.050 -0.051 0.000 0.946 36 N CB 1.311 39.768 38.487 -0.049 0.000 1.150 36 N HN 0.541 nan 8.380 nan 0.000 0.479 37 L N 2.652 123.824 121.223 -0.084 0.000 2.509 37 L HA 0.198 4.538 4.340 -0.000 0.000 0.222 37 L C 1.577 178.341 176.870 -0.176 0.000 1.123 37 L CA 0.441 55.191 54.840 -0.150 0.000 0.856 37 L CB -0.245 41.732 42.059 -0.136 0.000 0.985 37 L HN 0.542 nan 8.230 nan 0.000 0.456 38 N N -0.556 118.085 118.700 -0.099 0.000 2.294 38 N HA 0.083 4.823 4.740 -0.000 0.000 0.186 38 N C 0.346 175.830 175.510 -0.043 0.000 1.107 38 N CA 0.164 53.176 53.050 -0.063 0.000 0.884 38 N CB 0.647 39.116 38.487 -0.031 0.000 1.030 38 N HN 0.312 nan 8.380 nan 0.000 0.482 39 K N 1.165 121.535 120.400 -0.051 0.000 2.185 39 K HA 0.329 4.649 4.320 -0.000 0.000 0.271 39 K C -0.199 176.382 176.600 -0.032 0.000 1.013 39 K CA -0.320 55.947 56.287 -0.034 0.000 0.943 39 K CB 1.960 34.439 32.500 -0.036 0.000 0.998 39 K HN -0.251 nan 8.250 nan 0.000 0.468 40 V N 2.616 122.523 119.914 -0.011 0.000 2.785 40 V HA 0.051 4.171 4.120 -0.000 0.000 0.300 40 V C 0.320 176.410 176.094 -0.006 0.000 1.062 40 V CA -0.643 61.658 62.300 0.002 0.000 1.029 40 V CB 0.873 32.708 31.823 0.021 0.000 1.024 40 V HN 0.930 nan 8.190 nan 0.000 0.477 41 N N 1.398 120.098 118.700 -0.000 0.000 2.669 41 N HA -0.176 4.564 4.740 -0.000 0.000 0.266 41 N C 0.030 175.524 175.510 -0.026 0.000 1.024 41 N CA 0.447 53.494 53.050 -0.005 0.000 0.766 41 N CB -0.243 38.247 38.487 0.004 0.000 0.898 41 N HN 0.723 nan 8.380 nan 0.000 0.548 42 S N 0.418 116.093 115.700 -0.041 0.000 2.584 42 S HA 0.603 5.073 4.470 -0.000 0.000 0.273 42 S C -0.063 174.491 174.600 -0.076 0.000 1.311 42 S CA -0.484 57.682 58.200 -0.057 0.000 1.034 42 S CB 1.199 64.359 63.200 -0.067 0.000 0.939 42 S HN 0.183 nan 8.310 nan 0.000 0.513 43 V N 3.044 122.912 119.914 -0.076 0.000 2.668 43 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 43 V C 0.365 176.412 176.094 -0.078 0.000 1.071 43 V CA -0.517 61.728 62.300 -0.093 0.000 0.894 43 V CB 1.609 33.377 31.823 -0.091 0.000 1.008 43 V HN 1.031 nan 8.190 nan 0.000 0.425 44 G N 3.999 112.744 108.800 -0.091 0.000 2.591 44 G HA2 0.852 4.812 3.960 -0.000 0.000 0.306 44 G HA3 0.852 4.812 3.960 -0.000 0.000 0.306 44 G C -1.140 173.743 174.900 -0.028 0.000 1.334 44 G CA -0.767 44.304 45.100 -0.049 0.000 0.981 44 G HN 0.591 nan 8.290 nan 0.000 0.491 45 R N -0.027 120.488 120.500 0.026 0.000 2.680 45 R HA 0.731 5.071 4.340 -0.000 0.000 0.269 45 R C -1.979 174.362 176.300 0.069 0.000 1.026 45 R CA -0.873 55.279 56.100 0.087 0.000 0.889 45 R CB 2.748 33.125 30.300 0.128 0.000 1.241 45 R HN 0.465 nan 8.270 nan 0.000 0.463 46 V N 3.628 123.573 119.914 0.051 0.000 2.932 46 V HA 0.696 4.816 4.120 -0.000 0.000 0.307 46 V C -1.672 174.377 176.094 -0.075 0.000 1.147 46 V CA -0.591 61.663 62.300 -0.077 0.000 0.951 46 V CB 2.264 33.991 31.823 -0.161 0.000 1.031 46 V HN 0.676 nan 8.190 nan 0.000 0.426 47 L N 3.184 124.352 121.223 -0.091 0.000 2.540 47 L HA 0.639 4.979 4.340 -0.000 0.000 0.256 47 L C -1.295 175.620 176.870 0.074 0.000 1.001 47 L CA -1.101 53.736 54.840 -0.004 0.000 0.843 47 L CB 1.644 43.611 42.059 -0.153 0.000 1.436 47 L HN 0.626 nan 8.230 nan 0.000 0.410 48 Y N 1.702 122.033 120.300 0.052 0.000 2.620 48 Y HA 0.342 4.892 4.550 0.000 0.000 0.330 48 Y C 1.195 177.020 175.900 -0.125 0.000 1.186 48 Y CA 0.721 58.736 58.100 -0.142 0.000 1.467 48 Y CB 1.412 39.697 38.460 -0.292 0.000 1.262 48 Y HN 0.849 nan 8.280 nan 0.000 0.550 49 A N 7.294 129.810 122.820 -0.507 0.000 1.830 49 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 49 A C 1.373 178.701 177.584 -0.428 0.000 1.218 49 A CA 1.168 52.958 52.037 -0.411 0.000 0.628 49 A CB -0.849 17.927 19.000 -0.373 0.000 0.860 49 A HN 0.848 nan 8.150 nan 0.000 0.454 50 M N 1.965 121.201 119.600 -0.606 0.000 2.286 50 M HA 0.042 4.522 4.480 -0.000 0.000 0.365 50 M C -2.055 174.143 176.300 -0.170 0.000 1.443 50 M CA -1.056 54.034 55.300 -0.350 0.000 0.951 50 M CB 0.302 32.711 32.600 -0.318 0.000 1.961 50 M HN 0.245 nan 8.290 nan 0.000 0.468 51 P HA 0.216 nan 4.420 nan 0.000 0.274 51 P C -1.307 176.059 177.300 0.110 0.000 1.256 51 P CA -0.465 62.648 63.100 0.023 0.000 0.795 51 P CB 0.893 32.579 31.700 -0.023 0.000 1.038 52 V N 1.300 121.308 119.914 0.155 0.000 2.604 52 V HA 0.377 4.497 4.120 -0.000 0.000 0.305 52 V C 0.661 176.845 176.094 0.150 0.000 1.043 52 V CA -0.883 61.541 62.300 0.207 0.000 0.888 52 V CB 1.653 33.686 31.823 0.350 0.000 0.995 52 V HN 0.542 nan 8.190 nan 0.000 0.429 53 R N 4.675 125.241 120.500 0.110 0.000 2.234 53 R HA 0.405 4.745 4.340 -0.000 0.000 0.324 53 R C 0.514 176.893 176.300 0.131 0.000 1.054 53 R CA -0.251 55.877 56.100 0.048 0.000 0.912 53 R CB 0.609 30.908 30.300 -0.002 0.000 1.030 53 R HN 0.885 nan 8.270 nan 0.000 0.455 54 I N 2.496 123.164 120.570 0.163 0.000 3.976 54 I HA 0.388 4.558 4.170 -0.000 0.000 0.337 54 I C -0.603 175.780 176.117 0.444 0.000 1.359 54 I CA -0.676 60.815 61.300 0.318 0.000 1.098 54 I CB 0.086 38.303 38.000 0.362 0.000 1.027 54 I HN 0.518 nan 8.210 nan 0.000 0.394 55 W N 0.272 121.633 121.300 0.103 0.000 3.370 55 W HA 0.445 5.105 4.660 -0.000 0.000 0.304 55 W C -2.219 174.341 176.519 0.069 0.000 1.161 55 W CA -1.046 56.354 57.345 0.092 0.000 1.132 55 W CB 0.422 29.937 29.460 0.092 0.000 1.377 55 W HN -0.179 nan 8.180 nan 0.000 0.568 56 S N 1.534 117.347 115.700 0.187 0.000 2.474 56 S HA 0.352 4.822 4.470 -0.000 0.000 0.321 56 S C 1.090 175.776 174.600 0.143 0.000 1.080 56 S CA 0.268 58.453 58.200 -0.026 0.000 1.106 56 S CB 1.115 64.330 63.200 0.024 0.000 0.984 56 S HN 0.764 nan 8.310 nan 0.000 0.464 57 S N 4.226 119.884 115.700 -0.069 0.000 2.528 57 S HA -0.054 4.416 4.470 -0.000 0.000 0.244 57 S C 1.653 176.344 174.600 0.152 0.000 0.982 57 S CA 0.696 59.038 58.200 0.237 0.000 0.953 57 S CB -0.376 62.883 63.200 0.097 0.000 0.754 57 S HN 0.836 nan 8.310 nan 0.000 0.529 58 A N 2.278 125.145 122.820 0.078 0.000 1.861 58 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 58 A C 2.516 180.150 177.584 0.084 0.000 1.199 58 A CA 1.539 53.614 52.037 0.062 0.000 0.613 58 A CB -1.240 17.776 19.000 0.027 0.000 0.846 58 A HN 0.697 nan 8.150 nan 0.000 0.446 59 T N -4.929 109.685 114.554 0.099 0.000 3.051 59 T HA 0.389 4.739 4.350 -0.000 0.000 0.255 59 T C 1.575 176.354 174.700 0.133 0.000 1.085 59 T CA 1.218 63.378 62.100 0.100 0.000 1.109 59 T CB 0.225 69.147 68.868 0.090 0.000 0.921 59 T HN 1.725 nan 8.240 nan 0.000 0.488 60 G N 1.934 110.857 108.800 0.204 0.000 2.267 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 0.054 175.089 174.900 0.225 0.000 0.998 60 G CA 0.114 45.354 45.100 0.233 0.000 0.620 60 G HN 0.716 nan 8.290 nan 0.000 0.529 61 N N 0.233 119.052 118.700 0.197 0.000 2.407 61 N HA 0.320 5.060 4.740 -0.000 0.000 0.250 61 N C 0.148 175.811 175.510 0.255 0.000 1.236 61 N CA 0.364 53.522 53.050 0.179 0.000 0.879 61 N CB 1.135 39.707 38.487 0.141 0.000 1.088 61 N HN 0.172 nan 8.380 nan 0.000 0.450 62 V N 1.052 121.098 119.914 0.221 0.000 2.713 62 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 62 V C 0.394 176.656 176.094 0.281 0.000 1.052 62 V CA -0.838 61.634 62.300 0.287 0.000 0.967 62 V CB 1.553 33.529 31.823 0.255 0.000 1.019 62 V HN 0.759 nan 8.190 nan 0.000 0.459 63 A N 2.517 125.542 122.820 0.342 0.000 2.293 63 A HA 0.760 5.080 4.320 -0.000 0.000 0.302 63 A C 0.095 177.917 177.584 0.397 0.000 1.119 63 A CA -0.373 51.854 52.037 0.317 0.000 0.823 63 A CB 0.645 19.837 19.000 0.320 0.000 1.097 63 A HN 0.810 nan 8.150 nan 0.000 0.491 64 S N 0.465 116.338 115.700 0.288 0.000 2.482 64 S HA 0.738 5.208 4.470 -0.000 0.000 0.303 64 S C -0.758 173.960 174.600 0.197 0.000 1.091 64 S CA -0.396 57.941 58.200 0.228 0.000 1.057 64 S CB 0.785 64.020 63.200 0.057 0.000 1.031 64 S HN 0.776 nan 8.310 nan 0.000 0.485 65 F N 0.872 120.870 119.950 0.079 0.000 2.588 65 F HA 0.891 5.418 4.527 -0.000 0.000 0.314 65 F C -1.414 174.265 175.800 -0.201 0.000 1.069 65 F CA -1.529 56.370 58.000 -0.168 0.000 0.931 65 F CB 0.994 39.841 39.000 -0.256 0.000 1.260 65 F HN 0.410 nan 8.300 nan 0.000 0.465 66 L N 2.269 123.332 121.223 -0.267 0.000 2.381 66 L HA 0.795 5.135 4.340 -0.000 0.000 0.274 66 L C -0.634 176.074 176.870 -0.269 0.000 0.988 66 L CA 0.195 54.886 54.840 -0.248 0.000 0.824 66 L CB 1.765 43.693 42.059 -0.219 0.000 1.263 66 L HN 1.051 nan 8.230 nan 0.000 0.410 67 T N 2.313 116.825 114.554 -0.070 0.000 2.804 67 T HA 0.951 5.301 4.350 -0.000 0.000 0.290 67 T C -1.526 173.221 174.700 0.079 0.000 1.099 67 T CA 0.173 62.317 62.100 0.073 0.000 1.011 67 T CB 1.320 70.431 68.868 0.405 0.000 1.291 67 T HN 1.049 nan 8.240 nan 0.000 0.523 68 S N 0.922 116.763 115.700 0.235 0.000 2.669 68 S HA 0.607 5.077 4.470 -0.000 0.000 0.304 68 S C -1.458 173.323 174.600 0.301 0.000 1.021 68 S CA -1.078 57.141 58.200 0.033 0.000 0.854 68 S CB 0.129 63.316 63.200 -0.021 0.000 1.048 68 S HN 1.085 nan 8.310 nan 0.000 0.452 69 F N -1.106 118.968 119.950 0.206 0.000 2.685 69 F HA 0.939 5.466 4.527 0.000 0.000 0.315 69 F C -0.632 175.209 175.800 0.069 0.000 1.126 69 F CA -0.670 57.462 58.000 0.221 0.000 0.950 69 F CB 1.352 40.483 39.000 0.219 0.000 1.360 69 F HN 0.875 nan 8.300 nan 0.000 0.469 70 S N 1.374 117.264 115.700 0.317 0.000 2.774 70 S HA 0.734 5.204 4.470 -0.000 0.000 0.297 70 S C -1.035 173.622 174.600 0.095 0.000 1.143 70 S CA -0.578 57.671 58.200 0.082 0.000 1.090 70 S CB 0.309 63.534 63.200 0.043 0.000 1.019 70 S HN 0.916 nan 8.310 nan 0.000 0.482 71 F N 0.500 120.472 119.950 0.038 0.000 2.544 71 F HA 0.910 5.437 4.527 0.000 0.000 0.378 71 F C -0.058 175.736 175.800 -0.009 0.000 1.112 71 F CA -1.169 56.797 58.000 -0.057 0.000 1.115 71 F CB 0.697 39.593 39.000 -0.173 0.000 1.436 71 F HN 0.665 nan 8.300 nan 0.000 0.496 72 E N 1.027 121.448 120.200 0.369 0.000 2.506 72 E HA 0.292 4.642 4.350 -0.000 0.000 0.308 72 E C -1.988 174.734 176.600 0.204 0.000 0.931 72 E CA -0.554 55.969 56.400 0.204 0.000 0.800 72 E CB 1.384 31.121 29.700 0.062 0.000 1.292 72 E HN 0.804 nan 8.360 nan 0.000 0.401 73 M N 2.871 122.588 119.600 0.196 0.000 2.573 73 M HA 0.544 5.023 4.480 -0.000 0.000 0.309 73 M C -0.510 175.782 176.300 -0.013 0.000 1.202 73 M CA -0.596 54.708 55.300 0.008 0.000 0.975 73 M CB 1.967 34.563 32.600 -0.007 0.000 1.600 73 M HN 0.336 nan 8.290 nan 0.000 0.479 74 K N 0.977 121.336 120.400 -0.068 0.000 2.561 74 K HA 0.263 4.583 4.320 -0.000 0.000 0.254 74 K C -1.903 174.672 176.600 -0.043 0.000 0.942 74 K CA -0.663 55.602 56.287 -0.037 0.000 0.818 74 K CB 1.700 34.189 32.500 -0.018 0.000 1.306 74 K HN 0.561 nan 8.250 nan 0.000 0.435 75 D N 2.452 122.838 120.400 -0.024 0.000 2.354 75 D HA 0.271 4.911 4.640 -0.000 0.000 0.238 75 D C 0.055 176.359 176.300 0.006 0.000 1.250 75 D CA 0.434 54.429 54.000 -0.009 0.000 0.911 75 D CB 0.496 41.295 40.800 -0.001 0.000 1.163 75 D HN 0.487 nan 8.370 nan 0.000 0.456 76 I N -3.225 117.364 120.570 0.033 0.000 2.580 76 I HA 0.179 4.349 4.170 -0.000 0.000 0.268 76 I C -0.553 175.635 176.117 0.119 0.000 1.261 76 I CA -1.275 60.060 61.300 0.059 0.000 1.115 76 I CB 0.572 38.597 38.000 0.042 0.000 1.387 76 I HN 0.215 nan 8.210 nan 0.000 0.474 77 K N 2.195 122.643 120.400 0.081 0.000 2.559 77 K HA 0.043 4.363 4.320 -0.000 0.000 0.279 77 K C -0.724 175.944 176.600 0.113 0.000 0.967 77 K CA 0.479 56.806 56.287 0.067 0.000 1.000 77 K CB 0.580 33.096 32.500 0.026 0.000 0.890 77 K HN 0.547 nan 8.250 nan 0.000 0.501 78 D N 1.229 121.627 120.400 -0.002 0.000 2.491 78 D HA 0.138 4.778 4.640 -0.000 0.000 0.228 78 D C -0.766 175.416 176.300 -0.197 0.000 1.183 78 D CA -0.056 53.875 54.000 -0.116 0.000 0.827 78 D CB -0.247 40.442 40.800 -0.185 0.000 0.989 78 D HN 0.387 nan 8.370 nan 0.000 0.494 79 Y N 0.539 120.823 120.300 -0.026 0.000 2.480 79 Y HA 0.388 4.938 4.550 -0.000 0.000 0.323 79 Y C 0.812 176.678 175.900 -0.058 0.000 1.267 79 Y CA -0.824 57.252 58.100 -0.041 0.000 1.336 79 Y CB 0.875 39.313 38.460 -0.037 0.000 1.361 79 Y HN -0.192 nan 8.280 nan 0.000 0.518 80 D N 1.308 121.756 120.400 0.079 0.000 2.278 80 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 80 D C -2.701 173.555 176.300 -0.074 0.000 1.052 80 D CA -1.795 52.184 54.000 -0.035 0.000 0.834 80 D CB 1.525 42.249 40.800 -0.127 0.000 1.194 80 D HN 0.110 nan 8.370 nan 0.000 0.481 81 P HA 0.141 nan 4.420 nan 0.000 0.255 81 P C -1.059 176.222 177.300 -0.032 0.000 1.173 81 P CA 0.537 63.621 63.100 -0.027 0.000 0.780 81 P CB 0.309 32.003 31.700 -0.010 0.000 0.758 82 A N 3.519 126.349 122.820 0.018 0.000 2.608 82 A HA 0.354 4.674 4.320 -0.000 0.000 0.292 82 A C 0.046 177.747 177.584 0.195 0.000 1.066 82 A CA -0.550 51.538 52.037 0.085 0.000 0.676 82 A CB 0.941 19.844 19.000 -0.161 0.000 1.277 82 A HN 0.361 nan 8.150 nan 0.000 0.413 83 D N 0.041 120.566 120.400 0.209 0.000 2.388 83 D HA 0.392 5.032 4.640 -0.000 0.000 0.208 83 D C 1.005 177.464 176.300 0.266 0.000 1.035 83 D CA 1.651 55.809 54.000 0.264 0.000 0.875 83 D CB 1.226 42.160 40.800 0.225 0.000 0.984 83 D HN 1.275 nan 8.370 nan 0.000 0.508 84 G N 0.635 109.628 108.800 0.321 0.000 2.288 84 G HA2 0.096 4.056 3.960 -0.000 0.000 0.227 84 G HA3 0.096 4.056 3.960 -0.000 0.000 0.227 84 G C -1.652 173.398 174.900 0.250 0.000 1.339 84 G CA -0.826 44.486 45.100 0.352 0.000 1.057 84 G HN 0.053 nan 8.290 nan 0.000 0.470 85 I N 0.655 121.332 120.570 0.178 0.000 2.647 85 I HA 0.683 4.853 4.170 -0.000 0.000 0.295 85 I C -0.858 175.404 176.117 0.241 0.000 1.078 85 I CA -0.876 60.471 61.300 0.079 0.000 1.048 85 I CB 2.297 40.159 38.000 -0.230 0.000 1.239 85 I HN 0.634 nan 8.210 nan 0.000 0.421 86 I N 5.526 126.231 120.570 0.226 0.000 2.499 86 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 86 I C -1.565 174.800 176.117 0.414 0.000 1.048 86 I CA -0.666 60.831 61.300 0.329 0.000 1.062 86 I CB 1.916 40.030 38.000 0.189 0.000 1.238 86 I HN 0.478 nan 8.210 nan 0.000 0.426 87 F N 10.062 130.197 119.950 0.308 0.000 2.390 87 F HA 0.561 5.088 4.527 0.000 0.000 0.361 87 F C -1.122 174.775 175.800 0.161 0.000 1.124 87 F CA -0.624 57.407 58.000 0.052 0.000 1.149 87 F CB 0.452 39.541 39.000 0.148 0.000 1.160 87 F HN 0.341 nan 8.300 nan 0.000 0.501 88 F N 5.196 124.711 119.950 -0.725 0.000 2.679 88 F HA 0.876 5.403 4.527 -0.000 0.000 0.341 88 F C -1.618 173.743 175.800 -0.732 0.000 1.095 88 F CA -2.291 55.365 58.000 -0.574 0.000 1.004 88 F CB 0.943 39.840 39.000 -0.172 0.000 1.388 88 F HN 0.191 nan 8.300 nan 0.000 0.505 89 I N 1.153 121.475 120.570 -0.413 0.000 2.607 89 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 89 I C -0.873 175.079 176.117 -0.274 0.000 1.129 89 I CA -0.964 59.924 61.300 -0.687 0.000 1.042 89 I CB 1.802 39.355 38.000 -0.744 0.000 1.242 89 I HN 1.032 nan 8.210 nan 0.000 0.421 90 A N 6.148 128.782 122.820 -0.310 0.000 2.606 90 A HA 0.882 5.202 4.320 -0.000 0.000 0.293 90 A C -3.005 174.449 177.584 -0.217 0.000 1.082 90 A CA -1.662 50.287 52.037 -0.147 0.000 0.685 90 A CB 1.698 20.764 19.000 0.111 0.000 1.284 90 A HN 0.366 nan 8.150 nan 0.000 0.408 91 P HA 0.048 nan 4.420 nan 0.000 0.266 91 P C 0.354 177.588 177.300 -0.111 0.000 1.193 91 P CA 0.303 63.297 63.100 -0.176 0.000 0.770 91 P CB 0.343 31.938 31.700 -0.175 0.000 0.836 92 E N 1.493 121.640 120.200 -0.089 0.000 2.527 92 E HA -0.166 4.184 4.350 -0.000 0.000 0.204 92 E C 0.150 176.719 176.600 -0.052 0.000 1.132 92 E CA 0.602 56.959 56.400 -0.072 0.000 0.905 92 E CB -0.676 28.987 29.700 -0.062 0.000 0.875 92 E HN 0.420 nan 8.360 nan 0.000 0.548 93 D N 0.299 120.673 120.400 -0.043 0.000 2.620 93 D HA -0.041 4.599 4.640 -0.000 0.000 0.260 93 D C -0.133 176.154 176.300 -0.021 0.000 1.367 93 D CA -0.412 53.571 54.000 -0.027 0.000 0.805 93 D CB 0.038 40.827 40.800 -0.018 0.000 1.096 93 D HN 0.005 nan 8.370 nan 0.000 0.488 94 T N 0.808 115.349 114.554 -0.021 0.000 2.799 94 T HA 0.175 4.525 4.350 -0.000 0.000 0.296 94 T C -0.198 174.500 174.700 -0.004 0.000 0.947 94 T CA 0.055 62.151 62.100 -0.007 0.000 1.141 94 T CB 0.625 69.511 68.868 0.030 0.000 0.891 94 T HN 0.014 nan 8.240 nan 0.000 0.533 95 Q N 3.814 123.599 119.800 -0.024 0.000 2.359 95 Q HA 0.466 4.806 4.340 -0.000 0.000 0.275 95 Q C 0.222 176.186 176.000 -0.060 0.000 1.082 95 Q CA -0.953 54.833 55.803 -0.029 0.000 0.849 95 Q CB 1.736 30.457 28.738 -0.027 0.000 1.377 95 Q HN 0.731 nan 8.270 nan 0.000 0.452 96 I N 2.973 123.507 120.570 -0.060 0.000 2.662 96 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 96 I C -1.844 174.216 176.117 -0.095 0.000 1.161 96 I CA -1.296 59.947 61.300 -0.095 0.000 1.415 96 I CB -0.141 37.814 38.000 -0.076 0.000 1.385 96 I HN 0.189 nan 8.210 nan 0.000 0.552 97 P HA -0.166 nan 4.420 nan 0.000 0.265 97 P C -0.369 176.887 177.300 -0.073 0.000 1.151 97 P CA 0.143 63.177 63.100 -0.109 0.000 0.755 97 P CB 0.379 31.994 31.700 -0.141 0.000 0.756 98 A N 4.158 126.945 122.820 -0.056 0.000 2.580 98 A HA 0.344 4.664 4.320 -0.000 0.000 0.244 98 A C 1.611 179.173 177.584 -0.036 0.000 1.045 98 A CA 0.514 52.528 52.037 -0.039 0.000 0.761 98 A CB -1.159 17.823 19.000 -0.030 0.000 0.962 98 A HN 0.965 nan 8.150 nan 0.000 0.512 99 G N 2.548 111.329 108.800 -0.031 0.000 2.416 99 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.301 99 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.301 99 G C 0.565 175.447 174.900 -0.030 0.000 0.985 99 G CA 0.860 45.945 45.100 -0.026 0.000 0.934 99 G HN 1.763 nan 8.290 nan 0.000 0.513 100 S N -0.779 114.895 115.700 -0.044 0.000 2.593 100 S HA 0.148 4.618 4.470 -0.000 0.000 0.300 100 S C 1.994 176.572 174.600 -0.036 0.000 1.267 100 S CA 0.179 58.347 58.200 -0.053 0.000 1.065 100 S CB -0.018 63.133 63.200 -0.081 0.000 0.807 100 S HN 1.022 nan 8.310 nan 0.000 0.499 101 I N 3.056 123.612 120.570 -0.022 0.000 3.428 101 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 101 I C 1.345 177.461 176.117 -0.002 0.000 1.287 101 I CA 0.414 61.713 61.300 -0.001 0.000 1.396 101 I CB -1.274 36.739 38.000 0.022 0.000 1.062 101 I HN 0.862 nan 8.210 nan 0.000 0.471 102 G N 1.788 110.572 108.800 -0.028 0.000 2.557 102 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 102 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 102 G C 0.825 175.722 174.900 -0.004 0.000 1.162 102 G CA 0.523 45.601 45.100 -0.036 0.000 0.964 102 G HN 1.442 nan 8.290 nan 0.000 0.541 103 G N -0.586 108.235 108.800 0.034 0.000 2.578 103 G HA2 0.192 4.152 3.960 -0.000 0.000 0.313 103 G HA3 0.192 4.152 3.960 -0.000 0.000 0.313 103 G C 1.689 176.650 174.900 0.100 0.000 1.324 103 G CA 1.971 47.133 45.100 0.103 0.000 0.955 103 G HN 2.439 nan 8.290 nan 0.000 0.541 104 G N -0.571 108.337 108.800 0.180 0.000 3.028 104 G HA2 0.275 4.235 3.960 -0.000 0.000 0.205 104 G HA3 0.275 4.235 3.960 -0.000 0.000 0.205 104 G C 1.581 176.389 174.900 -0.153 0.000 1.182 104 G CA 1.870 47.042 45.100 0.120 0.000 0.860 104 G HN 1.770 nan 8.290 nan 0.000 0.507 105 T N -1.776 112.678 114.554 -0.167 0.000 3.067 105 T HA 0.129 4.479 4.350 -0.000 0.000 0.261 105 T C 1.505 176.042 174.700 -0.271 0.000 1.110 105 T CA 0.264 62.171 62.100 -0.321 0.000 1.113 105 T CB -0.247 68.488 68.868 -0.223 0.000 0.917 105 T HN 0.494 nan 8.240 nan 0.000 0.499 106 L N 0.360 121.479 121.223 -0.172 0.000 4.040 106 L HA -0.208 4.132 4.340 -0.000 0.000 0.410 106 L C 1.349 178.080 176.870 -0.232 0.000 1.187 106 L CA 0.246 54.994 54.840 -0.154 0.000 0.956 106 L CB -2.467 39.527 42.059 -0.108 0.000 2.022 106 L HN 0.653 nan 8.230 nan 0.000 0.897 107 G N -0.581 108.078 108.800 -0.235 0.000 2.212 107 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 107 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 107 G C 0.660 175.320 174.900 -0.399 0.000 1.002 107 G CA 1.023 45.966 45.100 -0.262 0.000 0.729 107 G HN 1.103 nan 8.290 nan 0.000 0.517 108 V N -3.233 116.361 119.914 -0.533 0.000 3.612 108 V HA 0.619 4.739 4.120 -0.000 0.000 0.268 108 V C 1.011 176.557 176.094 -0.912 0.000 1.365 108 V CA 1.266 63.073 62.300 -0.823 0.000 1.044 108 V CB 0.294 31.486 31.823 -1.053 0.000 0.820 108 V HN 1.335 nan 8.190 nan 0.000 0.444 109 S N 1.106 116.409 115.700 -0.662 0.000 2.810 109 S HA 0.680 5.150 4.470 -0.000 0.000 0.315 109 S C -0.721 173.719 174.600 -0.267 0.000 1.138 109 S CA -0.006 57.896 58.200 -0.497 0.000 0.889 109 S CB 2.061 64.994 63.200 -0.445 0.000 1.236 109 S HN 0.544 nan 8.310 nan 0.000 0.548 110 D N -0.278 120.027 120.400 -0.158 0.000 2.539 110 D HA 0.384 5.024 4.640 -0.000 0.000 0.276 110 D C 1.224 177.519 176.300 -0.007 0.000 1.206 110 D CA -0.333 53.622 54.000 -0.075 0.000 1.081 110 D CB -0.752 40.023 40.800 -0.042 0.000 1.142 110 D HN 0.428 nan 8.370 nan 0.000 0.595 111 T N -0.612 113.961 114.554 0.030 0.000 2.665 111 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 111 T C 1.545 176.348 174.700 0.171 0.000 1.035 111 T CA 1.251 63.406 62.100 0.092 0.000 1.151 111 T CB -0.224 68.675 68.868 0.051 0.000 0.862 111 T HN 0.330 nan 8.240 nan 0.000 0.438 112 K N 0.492 120.962 120.400 0.117 0.000 2.360 112 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 112 K C 1.825 178.588 176.600 0.270 0.000 1.046 112 K CA 0.931 57.300 56.287 0.137 0.000 0.945 112 K CB -0.441 32.102 32.500 0.072 0.000 0.750 112 K HN 0.626 nan 8.250 nan 0.000 0.464 113 G N -0.362 108.582 108.800 0.240 0.000 2.184 113 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 113 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 113 G C 0.131 175.052 174.900 0.034 0.000 0.995 113 G CA 0.159 45.337 45.100 0.131 0.000 0.651 113 G HN 0.565 nan 8.290 nan 0.000 0.511 114 A N -0.656 122.184 122.820 0.034 0.000 2.288 114 A HA 1.120 5.440 4.320 -0.000 0.000 0.328 114 A C 0.644 178.204 177.584 -0.041 0.000 1.123 114 A CA 0.165 52.232 52.037 0.050 0.000 0.861 114 A CB 1.747 20.785 19.000 0.063 0.000 1.272 114 A HN 2.109 nan 8.150 nan 0.000 0.490 115 G N -1.460 107.361 108.800 0.035 0.000 2.322 115 G HA2 0.410 4.370 3.960 -0.000 0.000 0.295 115 G HA3 0.410 4.370 3.960 -0.000 0.000 0.295 115 G C -1.411 173.625 174.900 0.227 0.000 1.369 115 G CA -0.588 44.494 45.100 -0.030 0.000 0.821 115 G HN 1.032 nan 8.290 nan 0.000 0.536 116 H N 0.183 119.305 119.070 0.088 0.000 2.556 116 H HA 0.612 5.168 4.556 -0.000 0.000 0.240 116 H C -0.356 175.124 175.328 0.253 0.000 1.543 116 H CA -0.846 55.297 56.048 0.159 0.000 1.287 116 H CB -0.275 29.529 29.762 0.069 0.000 1.529 116 H HN 0.455 nan 8.280 nan 0.000 0.553 117 F N 0.815 120.824 119.950 0.099 0.000 2.664 117 F HA 0.711 5.238 4.527 -0.000 0.000 0.317 117 F C -1.982 173.828 175.800 0.017 0.000 1.108 117 F CA -1.300 56.700 58.000 0.001 0.000 0.957 117 F CB 1.509 40.469 39.000 -0.066 0.000 1.365 117 F HN -0.109 nan 8.300 nan 0.000 0.475 118 V N 1.313 121.109 119.914 -0.196 0.000 2.569 118 V HA 0.851 4.971 4.120 -0.000 0.000 0.301 118 V C -0.197 175.771 176.094 -0.209 0.000 1.044 118 V CA -0.048 62.072 62.300 -0.301 0.000 0.874 118 V CB 1.093 32.827 31.823 -0.149 0.000 1.002 118 V HN 1.290 nan 8.190 nan 0.000 0.424 119 G N 2.880 111.546 108.800 -0.223 0.000 2.682 119 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 119 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 119 G C -1.993 172.962 174.900 0.091 0.000 1.341 119 G CA -0.541 44.552 45.100 -0.011 0.000 0.784 119 G HN 0.510 nan 8.290 nan 0.000 0.497 120 V N 1.005 121.077 119.914 0.262 0.000 2.483 120 V HA 0.509 4.629 4.120 -0.000 0.000 0.297 120 V C -0.407 175.764 176.094 0.127 0.000 1.027 120 V CA -0.671 61.740 62.300 0.185 0.000 0.855 120 V CB 1.279 33.303 31.823 0.334 0.000 0.995 120 V HN 0.948 nan 8.190 nan 0.000 0.424 121 E N 3.872 124.023 120.200 -0.083 0.000 2.191 121 E HA 0.584 4.934 4.350 -0.000 0.000 0.274 121 E C -1.416 174.985 176.600 -0.332 0.000 0.948 121 E CA -0.690 55.690 56.400 -0.034 0.000 0.802 121 E CB 1.675 31.384 29.700 0.014 0.000 1.137 121 E HN 0.428 nan 8.360 nan 0.000 0.397 122 F N 1.373 121.302 119.950 -0.035 0.000 2.701 122 F HA 0.208 4.735 4.527 -0.000 0.000 0.315 122 F C 0.120 176.025 175.800 0.175 0.000 1.277 122 F CA -0.946 57.050 58.000 -0.008 0.000 1.180 122 F CB 0.212 39.109 39.000 -0.172 0.000 1.273 122 F HN 0.470 nan 8.300 nan 0.000 0.532 123 D N 1.178 121.597 120.400 0.032 0.000 2.520 123 D HA -0.053 4.587 4.640 -0.000 0.000 0.243 123 D C 1.404 177.765 176.300 0.101 0.000 1.160 123 D CA 0.702 54.675 54.000 -0.045 0.000 0.877 123 D CB 1.161 41.690 40.800 -0.451 0.000 1.150 123 D HN 0.483 nan 8.370 nan 0.000 0.494 124 T N 1.361 116.042 114.554 0.212 0.000 3.000 124 T HA -0.015 4.335 4.350 -0.000 0.000 0.248 124 T C 0.615 175.480 174.700 0.275 0.000 1.034 124 T CA -0.167 62.056 62.100 0.204 0.000 1.060 124 T CB -0.105 68.852 68.868 0.148 0.000 0.983 124 T HN 0.296 nan 8.240 nan 0.000 0.482 125 Y N 2.969 123.353 120.300 0.141 0.000 2.385 125 Y HA 0.638 5.188 4.550 -0.000 0.000 0.341 125 Y C 0.112 176.120 175.900 0.181 0.000 0.965 125 Y CA -2.226 55.957 58.100 0.140 0.000 1.180 125 Y CB 1.155 39.689 38.460 0.124 0.000 1.139 125 Y HN 0.133 nan 8.280 nan 0.000 0.502 126 S N 5.799 121.515 115.700 0.027 0.000 2.457 126 S HA 0.131 4.601 4.470 -0.000 0.000 0.294 126 S C -0.503 173.929 174.600 -0.281 0.000 1.201 126 S CA -0.296 57.880 58.200 -0.039 0.000 1.112 126 S CB -0.875 62.332 63.200 0.011 0.000 1.018 126 S HN 0.738 nan 8.310 nan 0.000 0.511 127 N N 2.965 121.580 118.700 -0.141 0.000 2.414 127 N HA 0.196 4.936 4.740 -0.000 0.000 0.256 127 N C 1.171 176.640 175.510 -0.069 0.000 1.029 127 N CA -0.111 52.860 53.050 -0.132 0.000 0.948 127 N CB 1.575 40.138 38.487 0.126 0.000 1.102 127 N HN 0.635 nan 8.380 nan 0.000 0.496 128 S N 2.295 117.917 115.700 -0.130 0.000 2.353 128 S HA -0.263 4.207 4.470 -0.000 0.000 0.222 128 S C 1.465 175.973 174.600 -0.153 0.000 1.035 128 S CA 1.192 59.327 58.200 -0.110 0.000 1.025 128 S CB -0.432 62.707 63.200 -0.101 0.000 0.902 128 S HN 0.754 nan 8.310 nan 0.000 0.440 129 E N 0.543 120.574 120.200 -0.282 0.000 2.333 129 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 129 E C 0.727 176.983 176.600 -0.573 0.000 1.010 129 E CA 1.260 57.377 56.400 -0.470 0.000 0.841 129 E CB -0.512 28.787 29.700 -0.669 0.000 0.757 129 E HN 0.812 nan 8.360 nan 0.000 0.508 130 Y N 0.461 120.758 120.300 -0.006 0.000 2.531 130 Y HA 0.275 4.825 4.550 -0.000 0.000 0.249 130 Y C 0.156 176.064 175.900 0.014 0.000 1.168 130 Y CA -0.617 57.491 58.100 0.014 0.000 1.226 130 Y CB 0.289 38.769 38.460 0.032 0.000 1.177 130 Y HN -0.064 nan 8.280 nan 0.000 0.527 131 N N 0.477 119.217 118.700 0.067 0.000 2.776 131 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 131 N C -0.963 174.567 175.510 0.035 0.000 1.111 131 N CA 0.851 53.923 53.050 0.037 0.000 0.711 131 N CB -1.074 37.438 38.487 0.042 0.000 1.065 131 N HN 0.387 nan 8.380 nan 0.000 0.556 132 D N 1.015 121.448 120.400 0.055 0.000 2.400 132 D HA 0.175 4.815 4.640 -0.000 0.000 0.238 132 D C -1.919 174.316 176.300 -0.107 0.000 1.157 132 D CA -0.276 53.735 54.000 0.017 0.000 0.889 132 D CB 0.622 41.484 40.800 0.102 0.000 1.199 132 D HN 0.118 nan 8.370 nan 0.000 0.436 133 P HA 0.183 nan 4.420 nan 0.000 0.281 133 P C -2.023 175.199 177.300 -0.131 0.000 1.249 133 P CA -1.212 61.759 63.100 -0.215 0.000 0.810 133 P CB 0.480 31.996 31.700 -0.307 0.000 1.008 134 P HA -0.079 nan 4.420 nan 0.000 0.240 134 P C -0.363 176.949 177.300 0.021 0.000 1.186 134 P CA 1.128 64.220 63.100 -0.014 0.000 0.755 134 P CB -0.132 31.562 31.700 -0.008 0.000 0.870 135 T N -1.246 113.325 114.554 0.029 0.000 2.864 135 T HA 0.318 4.668 4.350 -0.000 0.000 0.289 135 T C -0.479 174.361 174.700 0.232 0.000 1.082 135 T CA -0.674 61.482 62.100 0.094 0.000 1.009 135 T CB 0.990 69.905 68.868 0.077 0.000 1.234 135 T HN -0.208 nan 8.240 nan 0.000 0.526 136 D N 1.525 122.062 120.400 0.228 0.000 2.363 136 D HA 0.431 5.071 4.640 -0.000 0.000 0.240 136 D C 0.350 176.961 176.300 0.519 0.000 1.236 136 D CA 0.602 54.787 54.000 0.309 0.000 0.927 136 D CB 0.263 41.089 40.800 0.044 0.000 1.150 136 D HN 0.765 nan 8.370 nan 0.000 0.458 137 H N -3.485 115.817 119.070 0.388 0.000 2.894 137 H HA 0.408 4.964 4.556 -0.000 0.000 0.282 137 H C -1.794 173.770 175.328 0.393 0.000 1.448 137 H CA -0.915 55.383 56.048 0.418 0.000 1.158 137 H CB -0.429 29.462 29.762 0.214 0.000 1.818 137 H HN 0.136 nan 8.280 nan 0.000 0.493 138 V N 0.203 120.236 119.914 0.198 0.000 2.628 138 V HA 0.789 4.909 4.120 -0.000 0.000 0.306 138 V C 0.596 176.660 176.094 -0.051 0.000 1.045 138 V CA 0.204 62.380 62.300 -0.207 0.000 0.905 138 V CB 1.370 32.977 31.823 -0.360 0.000 0.997 138 V HN 1.149 nan 8.190 nan 0.000 0.436 139 G N 3.165 111.885 108.800 -0.134 0.000 2.684 139 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 139 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 139 G C -1.901 172.973 174.900 -0.044 0.000 1.425 139 G CA -0.578 44.519 45.100 -0.005 0.000 0.822 139 G HN 0.357 nan 8.290 nan 0.000 0.482 140 I N 1.616 122.183 120.570 -0.006 0.000 2.378 140 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 140 I C -0.948 175.144 176.117 -0.042 0.000 0.992 140 I CA -0.904 60.388 61.300 -0.012 0.000 1.154 140 I CB 1.489 39.495 38.000 0.010 0.000 1.315 140 I HN 0.346 nan 8.210 nan 0.000 0.448 141 D N 5.908 126.238 120.400 -0.116 0.000 2.350 141 D HA 0.538 5.178 4.640 -0.000 0.000 0.245 141 D C -0.740 175.315 176.300 -0.407 0.000 1.036 141 D CA -0.294 53.567 54.000 -0.231 0.000 0.848 141 D CB 3.330 43.967 40.800 -0.273 0.000 1.307 141 D HN 0.050 nan 8.370 nan 0.000 0.469 142 V N 2.308 122.012 119.914 -0.350 0.000 2.488 142 V HA 0.191 4.311 4.120 -0.000 0.000 0.293 142 V C 0.417 176.388 176.094 -0.204 0.000 1.027 142 V CA -0.756 61.362 62.300 -0.304 0.000 0.862 142 V CB 0.987 32.738 31.823 -0.121 0.000 1.008 142 V HN 0.720 nan 8.190 nan 0.000 0.428 143 N N 2.049 120.631 118.700 -0.196 0.000 2.678 143 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 143 N C 0.070 175.801 175.510 0.369 0.000 1.136 143 N CA 1.166 54.347 53.050 0.219 0.000 0.757 143 N CB -0.284 38.266 38.487 0.104 0.000 1.135 143 N HN 0.730 nan 8.380 nan 0.000 0.565 144 S N -1.329 114.606 115.700 0.391 0.000 2.580 144 S HA 0.320 4.790 4.470 -0.000 0.000 0.281 144 S C 0.360 175.157 174.600 0.329 0.000 1.129 144 S CA -0.356 58.061 58.200 0.362 0.000 0.862 144 S CB 1.276 64.571 63.200 0.159 0.000 1.090 144 S HN 0.365 nan 8.310 nan 0.000 0.451 145 V N 0.175 120.237 119.914 0.247 0.000 3.573 145 V HA 0.352 4.472 4.120 -0.000 0.000 0.270 145 V C 0.698 176.842 176.094 0.083 0.000 1.221 145 V CA 0.979 63.348 62.300 0.114 0.000 1.163 145 V CB -0.449 31.259 31.823 -0.192 0.000 0.847 145 V HN 0.779 nan 8.190 nan 0.000 0.468 146 D N 2.212 122.684 120.400 0.119 0.000 2.558 146 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 146 D C 0.303 176.652 176.300 0.081 0.000 1.143 146 D CA 0.205 54.283 54.000 0.130 0.000 1.010 146 D CB 0.086 40.966 40.800 0.134 0.000 1.068 146 D HN 0.476 nan 8.370 nan 0.000 0.511 147 S N 0.768 116.516 115.700 0.080 0.000 2.574 147 S HA -0.097 4.373 4.470 -0.000 0.000 0.302 147 S C 1.844 176.464 174.600 0.034 0.000 1.270 147 S CA -0.514 57.716 58.200 0.050 0.000 1.040 147 S CB 1.304 64.555 63.200 0.086 0.000 0.767 147 S HN 0.318 nan 8.310 nan 0.000 0.494 148 V N 2.373 122.295 119.914 0.012 0.000 2.407 148 V HA 0.058 4.178 4.120 -0.000 0.000 0.245 148 V C 0.995 177.101 176.094 0.019 0.000 1.041 148 V CA 1.552 63.859 62.300 0.011 0.000 1.040 148 V CB -0.288 31.536 31.823 0.001 0.000 0.671 148 V HN 0.752 nan 8.190 nan 0.000 0.455 149 K N -0.654 119.760 120.400 0.023 0.000 2.482 149 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 149 K C -0.589 176.037 176.600 0.043 0.000 0.969 149 K CA -0.189 56.114 56.287 0.027 0.000 0.842 149 K CB 2.399 34.912 32.500 0.021 0.000 1.359 149 K HN 0.309 nan 8.250 nan 0.000 0.441 150 T N -2.141 112.443 114.554 0.051 0.000 2.626 150 T HA 0.711 5.061 4.350 -0.000 0.000 0.279 150 T C -1.175 173.574 174.700 0.082 0.000 0.983 150 T CA -0.794 61.362 62.100 0.092 0.000 1.059 150 T CB 1.479 70.411 68.868 0.105 0.000 1.396 150 T HN 0.454 nan 8.240 nan 0.000 0.519 151 V N 0.894 120.887 119.914 0.132 0.000 2.881 151 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 151 V C -3.127 173.094 176.094 0.211 0.000 1.518 151 V CA -1.631 60.745 62.300 0.125 0.000 0.936 151 V CB 2.202 34.076 31.823 0.086 0.000 1.165 151 V HN 0.828 nan 8.190 nan 0.000 0.447 152 P HA 0.055 nan 4.420 nan 0.000 0.247 152 P C -1.188 176.294 177.300 0.303 0.000 1.147 152 P CA 0.760 63.983 63.100 0.206 0.000 0.964 152 P CB -0.285 31.490 31.700 0.125 0.000 0.944 153 W N 4.464 125.853 121.300 0.149 0.000 2.703 153 W HA 0.569 5.229 4.660 -0.000 0.000 0.359 153 W C -0.870 175.734 176.519 0.143 0.000 1.168 153 W CA -0.913 56.517 57.345 0.142 0.000 1.177 153 W CB 1.134 30.689 29.460 0.159 0.000 1.434 153 W HN 0.060 nan 8.180 nan 0.000 0.618 154 N N 1.697 119.980 118.700 -0.696 0.000 2.461 154 N HA 0.261 5.001 4.740 -0.000 0.000 0.284 154 N C -1.638 173.209 175.510 -1.105 0.000 1.049 154 N CA -0.346 52.315 53.050 -0.648 0.000 0.889 154 N CB 1.881 40.214 38.487 -0.256 0.000 1.365 154 N HN 0.320 nan 8.380 nan 0.000 0.499 155 S N 2.789 117.973 115.700 -0.859 0.000 2.523 155 S HA 0.469 4.939 4.470 -0.000 0.000 0.275 155 S C -0.445 173.977 174.600 -0.298 0.000 1.281 155 S CA -0.507 57.292 58.200 -0.668 0.000 1.050 155 S CB -0.040 62.938 63.200 -0.371 0.000 0.937 155 S HN 0.353 nan 8.310 nan 0.000 0.492 156 V N 3.740 123.552 119.914 -0.169 0.000 2.376 156 V HA 0.491 4.611 4.120 -0.000 0.000 0.287 156 V C 0.483 176.560 176.094 -0.028 0.000 1.015 156 V CA -1.034 61.220 62.300 -0.077 0.000 0.834 156 V CB 0.655 32.450 31.823 -0.046 0.000 1.001 156 V HN 0.888 nan 8.190 nan 0.000 0.428 157 S N 4.327 120.010 115.700 -0.028 0.000 2.575 157 S HA 0.370 4.840 4.470 -0.000 0.000 0.295 157 S C 1.637 176.235 174.600 -0.004 0.000 1.267 157 S CA 1.301 59.493 58.200 -0.014 0.000 1.074 157 S CB -0.215 62.976 63.200 -0.015 0.000 0.829 157 S HN 2.535 nan 8.310 nan 0.000 0.497 158 G N 3.083 111.885 108.800 0.004 0.000 2.212 158 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.266 158 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.266 158 G C 0.308 175.212 174.900 0.006 0.000 0.978 158 G CA 0.230 45.334 45.100 0.006 0.000 0.632 158 G HN 1.578 nan 8.290 nan 0.000 0.537 159 A N 0.089 122.913 122.820 0.008 0.000 2.450 159 A HA 0.622 4.942 4.320 -0.000 0.000 0.255 159 A C 0.532 178.104 177.584 -0.020 0.000 1.096 159 A CA 0.299 52.337 52.037 0.001 0.000 0.778 159 A CB 0.943 19.950 19.000 0.011 0.000 1.031 159 A HN 1.109 nan 8.150 nan 0.000 0.494 160 V N 4.909 124.796 119.914 -0.044 0.000 2.353 160 V HA 0.189 4.309 4.120 -0.000 0.000 0.264 160 V C 0.353 176.347 176.094 -0.166 0.000 1.049 160 V CA -0.239 62.004 62.300 -0.095 0.000 0.896 160 V CB 0.510 32.300 31.823 -0.055 0.000 1.025 160 V HN 0.621 nan 8.190 nan 0.000 0.475 161 V N 5.715 125.404 119.914 -0.375 0.000 2.904 161 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 161 V C 0.122 175.928 176.094 -0.479 0.000 1.067 161 V CA -0.772 61.245 62.300 -0.472 0.000 1.044 161 V CB 1.747 33.063 31.823 -0.844 0.000 1.050 161 V HN 0.834 nan 8.190 nan 0.000 0.475 162 K N 1.944 122.159 120.400 -0.308 0.000 2.507 162 K HA 0.727 5.047 4.320 -0.000 0.000 0.251 162 K C -1.629 174.812 176.600 -0.265 0.000 0.943 162 K CA -0.552 55.587 56.287 -0.246 0.000 0.794 162 K CB 2.380 34.794 32.500 -0.143 0.000 1.188 162 K HN 0.386 nan 8.250 nan 0.000 0.428 163 V N 1.117 120.761 119.914 -0.450 0.000 2.919 163 V HA 0.599 4.719 4.120 -0.000 0.000 0.316 163 V C -0.484 175.313 176.094 -0.494 0.000 1.077 163 V CA -0.686 61.297 62.300 -0.528 0.000 0.977 163 V CB 2.262 33.538 31.823 -0.910 0.000 1.039 163 V HN 0.842 nan 8.190 nan 0.000 0.441 164 T N 1.573 115.939 114.554 -0.312 0.000 3.355 164 T HA 0.402 4.752 4.350 -0.000 0.000 0.324 164 T C -0.825 173.798 174.700 -0.127 0.000 0.932 164 T CA -0.317 61.663 62.100 -0.200 0.000 1.032 164 T CB 1.258 70.045 68.868 -0.136 0.000 1.027 164 T HN 0.362 nan 8.240 nan 0.000 0.456 165 V N 4.711 124.572 119.914 -0.090 0.000 2.472 165 V HA 0.613 4.733 4.120 -0.000 0.000 0.290 165 V C -0.119 175.928 176.094 -0.079 0.000 1.037 165 V CA -0.771 61.523 62.300 -0.009 0.000 0.908 165 V CB 1.554 33.460 31.823 0.138 0.000 0.985 165 V HN 0.784 nan 8.190 nan 0.000 0.454 166 I N 4.417 124.908 120.570 -0.132 0.000 2.478 166 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 166 I C -1.498 174.441 176.117 -0.297 0.000 1.042 166 I CA -0.616 60.539 61.300 -0.242 0.000 1.067 166 I CB 1.858 39.756 38.000 -0.171 0.000 1.233 166 I HN 0.594 nan 8.210 nan 0.000 0.431 167 Y N 5.603 125.483 120.300 -0.699 0.000 2.356 167 Y HA 0.331 4.880 4.550 -0.000 0.000 0.334 167 Y C -0.343 175.378 175.900 -0.298 0.000 0.958 167 Y CA -0.803 56.965 58.100 -0.554 0.000 1.196 167 Y CB 0.979 38.886 38.460 -0.921 0.000 1.137 167 Y HN 0.496 nan 8.280 nan 0.000 0.485 168 D N 3.104 123.128 120.400 -0.628 0.000 2.380 168 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 168 D C 0.899 176.868 176.300 -0.550 0.000 1.154 168 D CA 0.144 53.889 54.000 -0.424 0.000 0.859 168 D CB 1.079 41.703 40.800 -0.293 0.000 1.045 168 D HN 0.547 nan 8.370 nan 0.000 0.495 169 S N 1.900 117.428 115.700 -0.287 0.000 2.447 169 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 169 S C 1.796 176.347 174.600 -0.082 0.000 1.006 169 S CA 0.986 59.123 58.200 -0.105 0.000 0.957 169 S CB -0.467 62.822 63.200 0.149 0.000 0.773 169 S HN 0.409 nan 8.310 nan 0.000 0.507 170 S N 1.533 117.177 115.700 -0.093 0.000 2.474 170 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 170 S C 1.715 176.266 174.600 -0.080 0.000 0.997 170 S CA 1.172 59.334 58.200 -0.062 0.000 0.949 170 S CB -0.915 62.252 63.200 -0.055 0.000 0.766 170 S HN 0.856 nan 8.310 nan 0.000 0.517 171 T N -2.260 112.212 114.554 -0.137 0.000 2.958 171 T HA 0.359 4.709 4.350 -0.000 0.000 0.256 171 T C 0.393 175.002 174.700 -0.153 0.000 0.983 171 T CA -0.121 61.904 62.100 -0.125 0.000 0.924 171 T CB -0.309 68.479 68.868 -0.132 0.000 1.136 171 T HN 0.356 nan 8.240 nan 0.000 0.506 172 K N 1.229 121.464 120.400 -0.274 0.000 3.230 172 K HA -0.120 4.200 4.320 -0.000 0.000 0.285 172 K C -0.696 175.707 176.600 -0.328 0.000 1.196 172 K CA 0.718 56.823 56.287 -0.305 0.000 0.838 172 K CB -2.555 29.965 32.500 0.033 0.000 1.262 172 K HN 0.433 nan 8.250 nan 0.000 0.492 173 T N 1.766 116.066 114.554 -0.424 0.000 2.729 173 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 173 T C -0.147 174.446 174.700 -0.178 0.000 0.928 173 T CA -0.577 61.395 62.100 -0.213 0.000 1.045 173 T CB 0.689 69.462 68.868 -0.157 0.000 0.902 173 T HN 0.157 nan 8.240 nan 0.000 0.500 174 L N 4.699 125.986 121.223 0.107 0.000 2.281 174 L HA 0.440 4.780 4.340 -0.000 0.000 0.285 174 L C -0.158 176.767 176.870 0.092 0.000 1.074 174 L CA 0.311 55.300 54.840 0.249 0.000 0.817 174 L CB 0.539 42.804 42.059 0.343 0.000 1.168 174 L HN 0.499 nan 8.230 nan 0.000 0.434 175 S N 4.171 119.895 115.700 0.041 0.000 2.478 175 S HA 0.735 5.205 4.470 -0.000 0.000 0.312 175 S C -0.790 173.816 174.600 0.010 0.000 1.094 175 S CA -0.666 57.535 58.200 0.000 0.000 1.081 175 S CB 1.735 64.905 63.200 -0.049 0.000 1.007 175 S HN 0.384 nan 8.310 nan 0.000 0.475 176 V N 2.188 122.104 119.914 0.004 0.000 2.444 176 V HA 0.782 4.902 4.120 -0.000 0.000 0.294 176 V C -0.246 175.826 176.094 -0.037 0.000 1.022 176 V CA -0.701 61.593 62.300 -0.010 0.000 0.850 176 V CB 1.438 33.258 31.823 -0.004 0.000 0.992 176 V HN 0.996 nan 8.190 nan 0.000 0.426 177 A N 5.052 127.840 122.820 -0.053 0.000 2.586 177 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 177 A C -0.512 177.034 177.584 -0.062 0.000 1.281 177 A CA -0.421 51.585 52.037 -0.052 0.000 0.775 177 A CB 0.688 19.657 19.000 -0.052 0.000 1.122 177 A HN 0.628 nan 8.150 nan 0.000 0.470 178 V N 1.670 121.553 119.914 -0.050 0.000 2.686 178 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 178 V C 0.568 176.657 176.094 -0.008 0.000 1.055 178 V CA 0.168 62.444 62.300 -0.040 0.000 1.050 178 V CB 1.406 33.185 31.823 -0.072 0.000 0.984 178 V HN 0.754 nan 8.190 nan 0.000 0.482 179 T N 4.577 119.120 114.554 -0.018 0.000 3.154 179 T HA 0.285 4.635 4.350 -0.000 0.000 0.381 179 T C 0.243 174.962 174.700 0.031 0.000 1.368 179 T CA -0.525 61.575 62.100 0.000 0.000 1.155 179 T CB -0.151 68.694 68.868 -0.037 0.000 1.120 179 T HN 0.706 nan 8.240 nan 0.000 0.570 180 N N 1.720 120.484 118.700 0.107 0.000 2.220 180 N HA -0.046 4.694 4.740 -0.000 0.000 0.225 180 N C 1.356 176.903 175.510 0.063 0.000 1.335 180 N CA 0.178 53.314 53.050 0.143 0.000 0.840 180 N CB 0.322 38.917 38.487 0.179 0.000 1.008 180 N HN 0.528 nan 8.380 nan 0.000 0.429 181 D N -1.034 119.401 120.400 0.059 0.000 2.110 181 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 181 D C 1.251 177.563 176.300 0.021 0.000 0.975 181 D CA 1.399 55.413 54.000 0.025 0.000 0.839 181 D CB -0.226 40.586 40.800 0.020 0.000 0.996 181 D HN 0.673 nan 8.370 nan 0.000 0.464 182 N N -1.596 117.121 118.700 0.029 0.000 2.396 182 N HA -0.005 4.735 4.740 -0.000 0.000 0.180 182 N C 1.443 176.967 175.510 0.023 0.000 1.028 182 N CA 0.906 53.970 53.050 0.023 0.000 0.893 182 N CB 0.429 38.930 38.487 0.025 0.000 0.967 182 N HN 0.363 nan 8.380 nan 0.000 0.440 183 G N 0.725 109.544 108.800 0.031 0.000 2.699 183 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.198 183 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.198 183 G C -0.744 174.178 174.900 0.036 0.000 1.033 183 G CA -0.131 44.984 45.100 0.026 0.000 0.728 183 G HN 0.346 nan 8.290 nan 0.000 0.484 184 D N 2.182 122.611 120.400 0.048 0.000 2.571 184 D HA 0.336 4.976 4.640 -0.000 0.000 0.231 184 D C 1.085 177.430 176.300 0.075 0.000 1.133 184 D CA 1.119 55.154 54.000 0.059 0.000 0.862 184 D CB 1.037 41.879 40.800 0.070 0.000 1.179 184 D HN 0.872 nan 8.370 nan 0.000 0.474 185 I N -2.038 118.570 120.570 0.063 0.000 2.750 185 I HA 0.534 4.704 4.170 -0.000 0.000 0.308 185 I C -0.425 175.738 176.117 0.077 0.000 1.016 185 I CA -0.690 60.647 61.300 0.062 0.000 1.098 185 I CB 2.187 40.203 38.000 0.026 0.000 1.279 185 I HN -0.009 nan 8.210 nan 0.000 0.454 186 T N 2.081 116.678 114.554 0.071 0.000 2.812 186 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 186 T C -0.248 174.460 174.700 0.012 0.000 0.990 186 T CA -0.590 61.551 62.100 0.068 0.000 0.960 186 T CB 1.402 70.332 68.868 0.103 0.000 0.948 186 T HN 0.863 nan 8.240 nan 0.000 0.438 187 T N 1.187 115.749 114.554 0.013 0.000 2.824 187 T HA 0.799 5.149 4.350 -0.000 0.000 0.282 187 T C -0.526 174.171 174.700 -0.006 0.000 0.993 187 T CA -0.847 61.249 62.100 -0.006 0.000 0.967 187 T CB 1.157 70.022 68.868 -0.005 0.000 0.960 187 T HN 0.686 nan 8.240 nan 0.000 0.441 188 I N 1.833 122.392 120.570 -0.017 0.000 2.686 188 I HA 0.790 4.960 4.170 -0.000 0.000 0.295 188 I C -1.518 174.598 176.117 -0.002 0.000 1.114 188 I CA -1.019 60.275 61.300 -0.010 0.000 1.038 188 I CB 1.794 39.779 38.000 -0.024 0.000 1.238 188 I HN 1.115 nan 8.210 nan 0.000 0.420 189 A N 5.201 128.025 122.820 0.006 0.000 2.574 189 A HA 0.793 5.113 4.320 -0.000 0.000 0.297 189 A C -1.628 175.968 177.584 0.021 0.000 1.062 189 A CA -0.432 51.613 52.037 0.014 0.000 0.686 189 A CB 2.051 21.049 19.000 -0.003 0.000 1.285 189 A HN 0.571 nan 8.150 nan 0.000 0.403 190 Q N 0.808 120.630 119.800 0.037 0.000 2.313 190 Q HA 0.437 4.777 4.340 -0.000 0.000 0.255 190 Q C -1.762 174.271 176.000 0.056 0.000 0.944 190 Q CA -0.375 55.451 55.803 0.038 0.000 0.881 190 Q CB 1.864 30.626 28.738 0.040 0.000 1.375 190 Q HN 0.832 nan 8.270 nan 0.000 0.422 191 V N 4.333 124.267 119.914 0.033 0.000 2.409 191 V HA 0.264 4.384 4.120 -0.000 0.000 0.270 191 V C -0.186 175.949 176.094 0.070 0.000 1.019 191 V CA 0.009 62.332 62.300 0.038 0.000 1.066 191 V CB 0.405 32.231 31.823 0.005 0.000 1.021 191 V HN 0.567 nan 8.190 nan 0.000 0.476 192 V N 4.542 124.540 119.914 0.140 0.000 2.444 192 V HA 0.330 4.450 4.120 -0.000 0.000 0.294 192 V C -0.113 176.094 176.094 0.187 0.000 1.022 192 V CA -0.754 61.628 62.300 0.136 0.000 0.850 192 V CB 2.054 33.957 31.823 0.133 0.000 0.992 192 V HN 0.811 nan 8.190 nan 0.000 0.426 193 D N 4.131 124.589 120.400 0.097 0.000 2.336 193 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 193 D C 0.925 177.240 176.300 0.025 0.000 1.213 193 D CA 0.066 54.110 54.000 0.074 0.000 0.870 193 D CB 1.487 42.286 40.800 -0.002 0.000 1.076 193 D HN 0.433 nan 8.370 nan 0.000 0.483 194 L N 3.898 125.143 121.223 0.036 0.000 2.072 194 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 194 L C 2.403 179.178 176.870 -0.160 0.000 1.079 194 L CA 0.688 55.499 54.840 -0.048 0.000 0.752 194 L CB -0.254 41.767 42.059 -0.064 0.000 0.906 194 L HN 0.409 nan 8.230 nan 0.000 0.436 195 K N 0.809 120.994 120.400 -0.359 0.000 2.442 195 K HA -0.129 4.191 4.320 -0.000 0.000 0.198 195 K C 1.584 177.805 176.600 -0.632 0.000 1.044 195 K CA 1.151 56.857 56.287 -0.968 0.000 0.948 195 K CB 0.125 32.016 32.500 -1.015 0.000 0.762 195 K HN 0.291 nan 8.250 nan 0.000 0.472 196 A N 0.091 122.741 122.820 -0.282 0.000 2.167 196 A HA 0.147 4.467 4.320 -0.000 0.000 0.208 196 A C 1.217 178.772 177.584 -0.049 0.000 1.198 196 A CA -0.060 51.884 52.037 -0.156 0.000 0.863 196 A CB 0.374 19.308 19.000 -0.110 0.000 0.904 196 A HN 0.068 nan 8.150 nan 0.000 0.484 197 K N -0.528 119.867 120.400 -0.009 0.000 2.374 197 K HA 0.498 4.818 4.320 -0.000 0.000 0.202 197 K C -0.490 176.243 176.600 0.221 0.000 1.040 197 K CA 0.281 56.617 56.287 0.082 0.000 1.085 197 K CB 0.582 33.111 32.500 0.048 0.000 0.873 197 K HN 0.395 nan 8.250 nan 0.000 0.539 198 L N 1.572 122.883 121.223 0.147 0.000 2.415 198 L HA 0.442 4.782 4.340 -0.000 0.000 0.256 198 L C -2.489 174.551 176.870 0.283 0.000 1.010 198 L CA -2.041 52.888 54.840 0.149 0.000 0.826 198 L CB 2.912 44.995 42.059 0.040 0.000 1.405 198 L HN -0.162 nan 8.230 nan 0.000 0.410 199 P HA 0.189 nan 4.420 nan 0.000 0.277 199 P C -0.049 177.434 177.300 0.304 0.000 1.271 199 P CA -0.363 62.913 63.100 0.294 0.000 0.795 199 P CB 1.152 32.920 31.700 0.113 0.000 1.101 200 E N 0.450 120.637 120.200 -0.021 0.000 2.019 200 E HA -0.198 4.152 4.350 -0.000 0.000 0.208 200 E C 0.337 176.804 176.600 -0.220 0.000 1.030 200 E CA 1.565 57.642 56.400 -0.537 0.000 0.856 200 E CB -0.204 29.153 29.700 -0.572 0.000 0.781 200 E HN 0.435 nan 8.360 nan 0.000 0.471 201 R N 0.600 121.019 120.500 -0.135 0.000 2.308 201 R HA 0.245 4.585 4.340 -0.000 0.000 0.305 201 R C -0.096 176.165 176.300 -0.065 0.000 1.053 201 R CA -0.319 55.737 56.100 -0.073 0.000 0.957 201 R CB 1.358 31.616 30.300 -0.069 0.000 1.022 201 R HN 0.046 nan 8.270 nan 0.000 0.461 202 V N -1.457 118.413 119.914 -0.074 0.000 3.167 202 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 202 V C -0.905 175.065 176.094 -0.205 0.000 1.207 202 V CA -1.187 61.005 62.300 -0.180 0.000 1.059 202 V CB 2.463 34.112 31.823 -0.291 0.000 1.079 202 V HN 0.627 nan 8.190 nan 0.000 0.446 203 K N 0.942 121.141 120.400 -0.334 0.000 2.397 203 K HA 0.636 4.956 4.320 -0.000 0.000 0.253 203 K C -1.943 174.343 176.600 -0.524 0.000 0.932 203 K CA -0.271 55.855 56.287 -0.267 0.000 0.795 203 K CB 2.265 34.657 32.500 -0.179 0.000 1.159 203 K HN 0.600 nan 8.250 nan 0.000 0.424 204 F N 0.964 120.761 119.950 -0.256 0.000 2.410 204 F HA 0.524 5.051 4.527 0.000 0.000 0.349 204 F C 0.986 176.499 175.800 -0.477 0.000 1.117 204 F CA -0.127 57.638 58.000 -0.391 0.000 1.104 204 F CB 1.793 40.714 39.000 -0.132 0.000 1.122 204 F HN 0.597 nan 8.300 nan 0.000 0.483 205 G N 1.905 110.079 108.800 -1.042 0.000 2.682 205 G HA2 0.675 4.635 3.960 -0.000 0.000 0.290 205 G HA3 0.675 4.635 3.960 -0.000 0.000 0.290 205 G C -2.203 171.994 174.900 -1.171 0.000 1.425 205 G CA -0.669 43.772 45.100 -1.098 0.000 0.807 205 G HN 0.223 nan 8.290 nan 0.000 0.482 206 F N 0.656 120.422 119.950 -0.307 0.000 2.449 206 F HA 0.711 5.238 4.527 -0.000 0.000 0.342 206 F C 0.552 176.417 175.800 0.108 0.000 1.127 206 F CA -0.743 57.196 58.000 -0.102 0.000 0.975 206 F CB 2.438 41.253 39.000 -0.308 0.000 1.146 206 F HN 0.392 nan 8.300 nan 0.000 0.444 207 S N 2.444 118.345 115.700 0.336 0.000 2.532 207 S HA 0.945 5.415 4.470 -0.000 0.000 0.301 207 S C -1.051 173.534 174.600 -0.025 0.000 1.083 207 S CA -0.361 57.893 58.200 0.089 0.000 1.025 207 S CB 1.363 64.481 63.200 -0.137 0.000 1.056 207 S HN 0.886 nan 8.310 nan 0.000 0.494 208 A N 2.407 125.146 122.820 -0.136 0.000 2.488 208 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 208 A C -0.576 176.794 177.584 -0.356 0.000 1.045 208 A CA -0.571 51.281 52.037 -0.308 0.000 0.703 208 A CB 1.317 20.023 19.000 -0.491 0.000 1.271 208 A HN 1.289 nan 8.150 nan 0.000 0.400 209 S N 0.529 116.034 115.700 -0.326 0.000 2.661 209 S HA 0.974 5.444 4.470 -0.000 0.000 0.285 209 S C -0.106 174.413 174.600 -0.135 0.000 1.138 209 S CA -0.323 57.753 58.200 -0.206 0.000 0.855 209 S CB 1.748 64.873 63.200 -0.125 0.000 1.136 209 S HN 2.123 nan 8.310 nan 0.000 0.484 210 G N 0.158 108.916 108.800 -0.069 0.000 2.659 210 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 210 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 210 G C -0.357 174.549 174.900 0.009 0.000 1.369 210 G CA -0.257 44.836 45.100 -0.012 0.000 0.937 210 G HN 1.141 nan 8.290 nan 0.000 0.485 211 S N 0.287 116.008 115.700 0.035 0.000 2.495 211 S HA 0.421 4.891 4.470 -0.000 0.000 0.273 211 S C 1.488 176.118 174.600 0.049 0.000 1.156 211 S CA -0.281 57.954 58.200 0.058 0.000 1.032 211 S CB 0.506 63.768 63.200 0.103 0.000 1.160 211 S HN 0.727 nan 8.310 nan 0.000 0.489 212 L N -0.248 121.016 121.223 0.068 0.000 2.253 212 L HA 0.338 4.678 4.340 -0.000 0.000 0.205 212 L C 2.164 179.120 176.870 0.143 0.000 1.078 212 L CA 1.129 56.022 54.840 0.089 0.000 0.805 212 L CB -0.869 41.233 42.059 0.073 0.000 0.963 212 L HN 0.854 nan 8.230 nan 0.000 0.459 213 G N -0.681 108.177 108.800 0.097 0.000 2.683 213 G HA2 0.145 4.105 3.960 -0.000 0.000 0.213 213 G HA3 0.145 4.105 3.960 -0.000 0.000 0.213 213 G C 0.630 175.593 174.900 0.105 0.000 1.142 213 G CA 0.463 45.615 45.100 0.087 0.000 0.793 213 G HN 0.445 nan 8.290 nan 0.000 0.534 214 G N 0.045 108.869 108.800 0.039 0.000 2.626 214 G HA2 0.642 4.602 3.960 -0.000 0.000 0.304 214 G HA3 0.642 4.602 3.960 -0.000 0.000 0.304 214 G C -0.937 173.957 174.900 -0.010 0.000 1.385 214 G CA -0.798 44.284 45.100 -0.031 0.000 0.957 214 G HN 0.192 nan 8.290 nan 0.000 0.504 215 R N 1.384 121.871 120.500 -0.022 0.000 2.533 215 R HA 0.448 4.788 4.340 -0.000 0.000 0.288 215 R C -0.599 175.667 176.300 -0.057 0.000 1.039 215 R CA -0.752 55.282 56.100 -0.111 0.000 0.909 215 R CB 2.403 32.459 30.300 -0.408 0.000 1.195 215 R HN 0.797 nan 8.270 nan 0.000 0.438 216 Q N 2.188 122.009 119.800 0.036 0.000 2.544 216 Q HA 0.551 4.891 4.340 -0.000 0.000 0.291 216 Q C -0.769 175.231 176.000 0.001 0.000 1.068 216 Q CA -1.066 54.723 55.803 -0.024 0.000 0.785 216 Q CB 1.702 30.379 28.738 -0.102 0.000 1.481 216 Q HN 0.439 nan 8.270 nan 0.000 0.430 217 I N 1.961 122.479 120.570 -0.086 0.000 2.379 217 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 217 I C -0.774 175.268 176.117 -0.125 0.000 1.063 217 I CA -0.339 60.937 61.300 -0.039 0.000 1.351 217 I CB -0.010 37.971 38.000 -0.032 0.000 1.410 217 I HN 0.480 nan 8.210 nan 0.000 0.505 218 H N 6.938 126.001 119.070 -0.012 0.000 2.673 218 H HA 0.545 5.101 4.556 0.000 0.000 0.293 218 H C -0.733 174.580 175.328 -0.025 0.000 1.065 218 H CA -0.346 55.693 56.048 -0.016 0.000 1.236 218 H CB 0.740 30.476 29.762 -0.043 0.000 1.389 218 H HN 0.416 nan 8.280 nan 0.000 0.481 219 L N 4.221 125.488 121.223 0.074 0.000 2.333 219 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 219 L C -0.478 176.403 176.870 0.020 0.000 1.004 219 L CA -0.843 54.020 54.840 0.038 0.000 0.820 219 L CB 1.633 43.720 42.059 0.047 0.000 1.247 219 L HN 0.460 nan 8.230 nan 0.000 0.416 220 I N 2.651 123.175 120.570 -0.077 0.000 2.428 220 I HA 0.349 4.519 4.170 -0.000 0.000 0.296 220 I C 0.870 177.004 176.117 0.029 0.000 0.985 220 I CA -0.061 61.151 61.300 -0.148 0.000 1.260 220 I CB 1.784 39.516 38.000 -0.447 0.000 1.389 220 I HN 0.735 nan 8.210 nan 0.000 0.484 221 R N 2.557 123.148 120.500 0.152 0.000 2.215 221 R HA 0.175 4.515 4.340 -0.000 0.000 0.190 221 R C 0.002 176.562 176.300 0.433 0.000 0.968 221 R CA 0.236 56.494 56.100 0.263 0.000 1.122 221 R CB 0.326 30.720 30.300 0.157 0.000 1.151 221 R HN 0.735 nan 8.270 nan 0.000 0.582 222 S N -0.642 115.311 115.700 0.421 0.000 2.540 222 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 222 S C -1.862 173.142 174.600 0.674 0.000 1.123 222 S CA -0.823 57.659 58.200 0.469 0.000 0.907 222 S CB 2.115 65.484 63.200 0.280 0.000 1.081 222 S HN 0.324 nan 8.310 nan 0.000 0.476 223 W N 4.178 125.795 121.300 0.528 0.000 2.642 223 W HA 0.569 5.229 4.660 -0.000 0.000 0.304 223 W C -0.801 176.015 176.519 0.495 0.000 1.023 223 W CA -0.730 57.002 57.345 0.644 0.000 1.290 223 W CB 1.179 31.213 29.460 0.956 0.000 1.190 223 W HN 0.974 nan 8.180 nan 0.000 0.374 224 S N 3.926 119.833 115.700 0.345 0.000 2.617 224 S HA 0.862 5.332 4.470 -0.000 0.000 0.283 224 S C -1.157 173.278 174.600 -0.275 0.000 1.189 224 S CA -0.371 57.782 58.200 -0.078 0.000 1.036 224 S CB 2.388 65.556 63.200 -0.052 0.000 1.014 224 S HN 0.506 nan 8.310 nan 0.000 0.522 225 F N 0.052 119.432 119.950 -0.950 0.000 2.641 225 F HA 0.625 5.152 4.527 -0.000 0.000 0.308 225 F C -1.284 173.992 175.800 -0.874 0.000 1.105 225 F CA -0.031 57.325 58.000 -1.074 0.000 0.964 225 F CB 2.077 39.825 39.000 -2.086 0.000 1.294 225 F HN 0.802 nan 8.300 nan 0.000 0.442 226 T N 2.511 116.458 114.554 -1.012 0.000 3.193 226 T HA 0.551 4.901 4.350 -0.000 0.000 0.332 226 T C -1.604 172.755 174.700 -0.569 0.000 1.208 226 T CA -0.897 60.881 62.100 -0.537 0.000 1.080 226 T CB 1.412 70.075 68.868 -0.342 0.000 1.180 226 T HN 0.716 nan 8.240 nan 0.000 0.469 227 S N 1.408 116.991 115.700 -0.195 0.000 2.677 227 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 227 S C -0.806 173.829 174.600 0.058 0.000 1.159 227 S CA -0.737 57.453 58.200 -0.017 0.000 1.001 227 S CB 1.666 64.976 63.200 0.184 0.000 1.032 227 S HN 0.539 nan 8.310 nan 0.000 0.487 228 T N 4.205 118.795 114.554 0.060 0.000 2.797 228 T HA 0.626 4.976 4.350 -0.000 0.000 0.279 228 T C -0.893 173.865 174.700 0.098 0.000 0.991 228 T CA -0.547 61.589 62.100 0.060 0.000 0.979 228 T CB 1.193 70.075 68.868 0.022 0.000 0.943 228 T HN 0.684 nan 8.240 nan 0.000 0.444 229 L N 3.908 125.189 121.223 0.096 0.000 2.334 229 L HA 0.731 5.071 4.340 -0.000 0.000 0.276 229 L C -1.438 175.480 176.870 0.079 0.000 1.014 229 L CA -0.964 53.942 54.840 0.110 0.000 0.815 229 L CB 1.047 43.179 42.059 0.121 0.000 1.268 229 L HN 0.508 nan 8.230 nan 0.000 0.428 230 I N 2.932 123.551 120.570 0.081 0.000 2.377 230 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 230 I C 0.038 176.193 176.117 0.063 0.000 0.987 230 I CA -0.099 61.237 61.300 0.060 0.000 1.185 230 I CB 1.781 39.812 38.000 0.052 0.000 1.341 230 I HN 0.686 nan 8.210 nan 0.000 0.455 231 T N 1.027 115.610 114.554 0.049 0.000 3.064 231 T HA 0.734 5.084 4.350 -0.000 0.000 0.367 231 T C -0.224 174.498 174.700 0.036 0.000 1.202 231 T CA -0.631 61.497 62.100 0.046 0.000 1.133 231 T CB 0.748 69.640 68.868 0.039 0.000 1.074 231 T HN 0.708 nan 8.240 nan 0.000 0.519 232 T N 0.000 114.577 114.554 0.038 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.118 62.100 0.031 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658