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 1bzw_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 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.147 121.373 120.200 0.044 0.000 2.073 2 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 2 E C -0.889 175.744 176.600 0.055 0.000 0.917 2 E CA -0.131 56.298 56.400 0.049 0.000 0.757 2 E CB 1.051 30.786 29.700 0.058 0.000 1.111 2 E HN 0.570 nan 8.360 nan 0.000 0.410 3 T N 2.854 117.435 114.554 0.044 0.000 2.829 3 T HA 0.415 4.765 4.350 -0.000 0.000 0.280 3 T C -0.882 173.850 174.700 0.054 0.000 0.999 3 T CA -0.523 61.599 62.100 0.038 0.000 0.983 3 T CB 1.486 70.358 68.868 0.007 0.000 0.968 3 T HN 0.177 nan 8.240 nan 0.000 0.446 4 V N 3.507 123.465 119.914 0.073 0.000 2.444 4 V HA 0.774 4.894 4.120 -0.000 0.000 0.294 4 V C -0.326 175.807 176.094 0.066 0.000 1.022 4 V CA -0.745 61.629 62.300 0.123 0.000 0.850 4 V CB 1.596 33.556 31.823 0.229 0.000 0.992 4 V HN 1.055 nan 8.190 nan 0.000 0.426 5 S N 4.862 120.577 115.700 0.024 0.000 2.536 5 S HA 0.932 5.402 4.470 -0.000 0.000 0.271 5 S C -1.080 173.459 174.600 -0.101 0.000 1.134 5 S CA -0.703 57.419 58.200 -0.129 0.000 0.897 5 S CB 2.136 65.242 63.200 -0.157 0.000 1.094 5 S HN 0.973 nan 8.310 nan 0.000 0.473 6 F N -0.394 119.373 119.950 -0.304 0.000 2.645 6 F HA 0.873 5.400 4.527 -0.000 0.000 0.310 6 F C -1.185 174.308 175.800 -0.512 0.000 1.102 6 F CA -0.987 56.727 58.000 -0.477 0.000 0.952 6 F CB 1.360 39.935 39.000 -0.708 0.000 1.326 6 F HN 0.669 nan 8.300 nan 0.000 0.456 7 N N 0.933 119.421 118.700 -0.353 0.000 2.454 7 N HA 0.533 5.273 4.740 -0.000 0.000 0.291 7 N C -2.362 172.909 175.510 -0.399 0.000 1.079 7 N CA -0.528 52.348 53.050 -0.289 0.000 0.893 7 N CB 1.290 39.669 38.487 -0.180 0.000 1.512 7 N HN 0.588 nan 8.380 nan 0.000 0.497 8 F N 2.294 122.269 119.950 0.041 0.000 2.427 8 F HA 0.477 5.004 4.527 -0.000 0.000 0.348 8 F C 1.297 176.983 175.800 -0.190 0.000 1.125 8 F CA -0.820 57.089 58.000 -0.152 0.000 0.989 8 F CB 1.611 40.404 39.000 -0.344 0.000 1.165 8 F HN 0.452 nan 8.300 nan 0.000 0.442 9 N N 0.850 119.542 118.700 -0.014 0.000 2.356 9 N HA 0.028 4.768 4.740 -0.000 0.000 0.178 9 N C -0.267 175.208 175.510 -0.059 0.000 1.075 9 N CA 0.384 53.429 53.050 -0.008 0.000 0.889 9 N CB 0.578 39.069 38.487 0.006 0.000 0.999 9 N HN 0.553 nan 8.380 nan 0.000 0.464 10 S N -0.624 114.972 115.700 -0.174 0.000 2.543 10 S HA 0.582 5.052 4.470 -0.000 0.000 0.274 10 S C -1.182 173.246 174.600 -0.286 0.000 1.149 10 S CA -0.912 57.204 58.200 -0.141 0.000 0.866 10 S CB 0.837 64.046 63.200 0.014 0.000 1.111 10 S HN -0.050 nan 8.310 nan 0.000 0.457 11 F N 1.566 121.598 119.950 0.136 0.000 2.497 11 F HA 0.843 5.370 4.527 -0.000 0.000 0.331 11 F C 0.875 176.743 175.800 0.112 0.000 1.060 11 F CA -0.321 57.738 58.000 0.099 0.000 0.989 11 F CB 2.183 41.222 39.000 0.065 0.000 1.245 11 F HN 0.897 nan 8.300 nan 0.000 0.486 12 S N -0.735 115.151 115.700 0.310 0.000 2.536 12 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 12 S C -1.383 173.350 174.600 0.221 0.000 1.134 12 S CA -1.220 57.103 58.200 0.205 0.000 0.897 12 S CB 1.466 64.752 63.200 0.144 0.000 1.094 12 S HN 0.635 nan 8.310 nan 0.000 0.473 13 E N 0.770 121.032 120.200 0.103 0.000 2.338 13 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 13 E C 0.962 177.615 176.600 0.088 0.000 1.029 13 E CA -0.512 55.909 56.400 0.035 0.000 0.872 13 E CB 0.326 29.938 29.700 -0.145 0.000 1.015 13 E HN 1.504 nan 8.360 nan 0.000 0.417 14 G N 3.141 112.024 108.800 0.137 0.000 2.179 14 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 14 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 14 G C -0.015 174.954 174.900 0.115 0.000 0.990 14 G CA 0.009 45.170 45.100 0.102 0.000 0.646 14 G HN 0.712 nan 8.290 nan 0.000 0.517 15 N N 1.704 120.500 118.700 0.160 0.000 2.401 15 N HA 0.335 5.075 4.740 -0.000 0.000 0.255 15 N C -0.399 175.162 175.510 0.086 0.000 1.110 15 N CA -1.161 51.968 53.050 0.131 0.000 0.949 15 N CB 1.270 39.860 38.487 0.171 0.000 1.110 15 N HN 0.075 nan 8.380 nan 0.000 0.490 16 P HA -0.134 nan 4.420 nan 0.000 0.226 16 P C 0.673 177.933 177.300 -0.068 0.000 1.146 16 P CA 0.728 63.825 63.100 -0.006 0.000 0.773 16 P CB 0.185 31.881 31.700 -0.007 0.000 0.772 17 A N -0.746 122.052 122.820 -0.036 0.000 2.167 17 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 17 A C 1.305 178.765 177.584 -0.208 0.000 1.151 17 A CA 0.412 52.383 52.037 -0.110 0.000 0.735 17 A CB -0.528 18.554 19.000 0.137 0.000 0.802 17 A HN 0.197 nan 8.150 nan 0.000 0.467 18 I N -0.064 120.395 120.570 -0.185 0.000 2.569 18 I HA 0.227 4.397 4.170 -0.000 0.000 0.296 18 I C -0.778 175.076 176.117 -0.439 0.000 1.028 18 I CA -0.555 60.536 61.300 -0.347 0.000 1.082 18 I CB 2.090 39.811 38.000 -0.465 0.000 1.264 18 I HN 0.145 nan 8.210 nan 0.000 0.429 19 N N 5.063 123.480 118.700 -0.472 0.000 2.392 19 N HA 0.504 5.244 4.740 -0.000 0.000 0.283 19 N C -1.540 173.694 175.510 -0.460 0.000 1.003 19 N CA -0.544 52.299 53.050 -0.344 0.000 0.892 19 N CB 1.566 39.933 38.487 -0.199 0.000 1.193 19 N HN 0.242 nan 8.380 nan 0.000 0.487 20 F N 1.457 121.377 119.950 -0.049 0.000 2.436 20 F HA 0.365 4.892 4.527 -0.000 0.000 0.340 20 F C 0.356 176.130 175.800 -0.043 0.000 1.113 20 F CA -0.540 57.430 58.000 -0.050 0.000 1.022 20 F CB 1.496 40.466 39.000 -0.049 0.000 1.128 20 F HN 0.167 nan 8.300 nan 0.000 0.466 21 Q N 1.797 121.670 119.800 0.122 0.000 2.347 21 Q HA 0.626 4.966 4.340 -0.000 0.000 0.271 21 Q C 0.229 176.250 176.000 0.036 0.000 1.064 21 Q CA -0.691 55.143 55.803 0.053 0.000 0.800 21 Q CB 2.644 31.389 28.738 0.012 0.000 1.304 21 Q HN 0.945 nan 8.270 nan 0.000 0.438 22 G N 2.238 111.045 108.800 0.011 0.000 2.553 22 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 22 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 22 G C -0.298 174.596 174.900 -0.009 0.000 1.277 22 G CA -0.146 44.947 45.100 -0.011 0.000 0.910 22 G HN 0.734 nan 8.290 nan 0.000 0.576 23 D N 0.661 121.047 120.400 -0.024 0.000 2.348 23 D HA 0.187 4.827 4.640 -0.000 0.000 0.248 23 D C 1.439 177.722 176.300 -0.029 0.000 1.142 23 D CA 0.565 54.546 54.000 -0.031 0.000 0.904 23 D CB -0.226 40.552 40.800 -0.038 0.000 0.901 23 D HN 0.458 nan 8.370 nan 0.000 0.523 24 V N 0.433 120.344 119.914 -0.005 0.000 2.872 24 V HA 0.154 4.274 4.120 -0.000 0.000 0.307 24 V C 0.878 176.918 176.094 -0.090 0.000 1.072 24 V CA 0.338 62.643 62.300 0.007 0.000 1.148 24 V CB 1.296 33.219 31.823 0.167 0.000 0.954 24 V HN 0.069 nan 8.190 nan 0.000 0.490 25 T N 3.004 117.497 114.554 -0.103 0.000 2.982 25 T HA 0.494 4.844 4.350 -0.000 0.000 0.321 25 T C -1.225 173.398 174.700 -0.128 0.000 1.229 25 T CA -0.392 61.613 62.100 -0.160 0.000 1.044 25 T CB 1.585 70.395 68.868 -0.097 0.000 1.184 25 T HN 0.383 nan 8.240 nan 0.000 0.477 26 V N 6.312 126.127 119.914 -0.164 0.000 2.333 26 V HA 0.428 4.548 4.120 -0.000 0.000 0.274 26 V C 0.597 176.680 176.094 -0.018 0.000 1.028 26 V CA -0.707 61.558 62.300 -0.057 0.000 0.851 26 V CB 0.757 32.551 31.823 -0.048 0.000 1.000 26 V HN 0.767 nan 8.190 nan 0.000 0.456 27 L N 3.637 124.871 121.223 0.018 0.000 2.476 27 L HA 0.148 4.488 4.340 -0.000 0.000 0.264 27 L C 1.883 178.774 176.870 0.036 0.000 1.224 27 L CA 0.105 54.958 54.840 0.022 0.000 0.821 27 L CB 0.707 42.786 42.059 0.033 0.000 1.101 27 L HN 0.819 nan 8.230 nan 0.000 0.488 28 S N -0.172 115.544 115.700 0.027 0.000 2.474 28 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 28 S C 1.150 175.775 174.600 0.042 0.000 0.997 28 S CA 0.929 59.147 58.200 0.030 0.000 0.949 28 S CB -0.550 62.662 63.200 0.020 0.000 0.766 28 S HN 0.853 nan 8.310 nan 0.000 0.517 29 N N 1.248 119.978 118.700 0.050 0.000 2.383 29 N HA 0.234 4.974 4.740 -0.000 0.000 0.192 29 N C 1.167 176.726 175.510 0.081 0.000 1.141 29 N CA 0.593 53.677 53.050 0.057 0.000 0.851 29 N CB -0.434 38.084 38.487 0.052 0.000 0.976 29 N HN 0.562 nan 8.380 nan 0.000 0.465 30 G N -0.520 108.341 108.800 0.101 0.000 2.176 30 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 30 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 30 G C -0.391 174.654 174.900 0.242 0.000 0.979 30 G CA -0.013 45.177 45.100 0.150 0.000 0.641 30 G HN 0.562 nan 8.290 nan 0.000 0.530 31 N N -0.371 118.442 118.700 0.190 0.000 2.493 31 N HA 0.619 5.359 4.740 -0.000 0.000 0.275 31 N C -0.212 175.387 175.510 0.148 0.000 1.186 31 N CA -0.483 52.692 53.050 0.208 0.000 0.978 31 N CB 1.129 39.692 38.487 0.128 0.000 1.184 31 N HN 0.173 nan 8.380 nan 0.000 0.487 32 I N 1.275 121.887 120.570 0.070 0.000 2.339 32 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 32 I C -0.166 175.938 176.117 -0.020 0.000 0.994 32 I CA -0.362 60.923 61.300 -0.026 0.000 1.191 32 I CB 1.507 39.374 38.000 -0.223 0.000 1.343 32 I HN 0.418 nan 8.210 nan 0.000 0.458 33 Q N 6.220 126.017 119.800 -0.004 0.000 2.368 33 Q HA 0.340 4.680 4.340 -0.000 0.000 0.256 33 Q C 0.217 176.220 176.000 0.005 0.000 0.980 33 Q CA -0.466 55.342 55.803 0.009 0.000 0.887 33 Q CB 1.349 30.091 28.738 0.007 0.000 1.221 33 Q HN 0.749 nan 8.270 nan 0.000 0.458 34 L N 2.251 123.483 121.223 0.015 0.000 2.156 34 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 34 L C 1.096 177.958 176.870 -0.013 0.000 1.095 34 L CA 0.934 55.768 54.840 -0.010 0.000 0.770 34 L CB -0.238 41.787 42.059 -0.057 0.000 0.914 34 L HN 0.660 nan 8.230 nan 0.000 0.439 35 T N -3.843 110.731 114.554 0.032 0.000 2.924 35 T HA 0.290 4.640 4.350 -0.000 0.000 0.291 35 T C -0.361 174.341 174.700 0.002 0.000 1.045 35 T CA -0.822 61.287 62.100 0.014 0.000 1.015 35 T CB 2.242 71.136 68.868 0.044 0.000 1.103 35 T HN -0.107 nan 8.240 nan 0.000 0.496 36 N N 1.524 120.209 118.700 -0.027 0.000 2.426 36 N HA 0.151 4.891 4.740 -0.000 0.000 0.257 36 N C 0.588 176.058 175.510 -0.067 0.000 1.002 36 N CA -0.698 52.328 53.050 -0.041 0.000 0.942 36 N CB 0.900 39.361 38.487 -0.045 0.000 1.112 36 N HN 0.446 nan 8.380 nan 0.000 0.499 37 L N 3.143 124.321 121.223 -0.075 0.000 2.353 37 L HA -0.016 4.324 4.340 -0.000 0.000 0.220 37 L C 1.324 178.092 176.870 -0.172 0.000 1.133 37 L CA 1.008 55.767 54.840 -0.136 0.000 0.798 37 L CB -0.743 41.256 42.059 -0.101 0.000 0.922 37 L HN 0.581 nan 8.230 nan 0.000 0.445 38 N N -0.740 117.900 118.700 -0.100 0.000 2.236 38 N HA 0.059 4.799 4.740 -0.000 0.000 0.196 38 N C 0.236 175.708 175.510 -0.064 0.000 1.114 38 N CA 0.141 53.148 53.050 -0.072 0.000 0.859 38 N CB 0.866 39.334 38.487 -0.032 0.000 0.982 38 N HN 0.324 nan 8.380 nan 0.000 0.493 39 K N 0.844 121.197 120.400 -0.078 0.000 2.164 39 K HA 0.399 4.719 4.320 -0.000 0.000 0.258 39 K C -0.407 176.152 176.600 -0.068 0.000 0.951 39 K CA -0.598 55.654 56.287 -0.059 0.000 0.844 39 K CB 2.780 35.249 32.500 -0.050 0.000 1.099 39 K HN -0.266 nan 8.250 nan 0.000 0.435 40 V N 3.275 123.162 119.914 -0.045 0.000 2.614 40 V HA -0.015 4.105 4.120 -0.000 0.000 0.291 40 V C 0.496 176.565 176.094 -0.041 0.000 1.049 40 V CA 0.005 62.282 62.300 -0.038 0.000 1.038 40 V CB 0.368 32.181 31.823 -0.016 0.000 0.980 40 V HN 0.943 nan 8.190 nan 0.000 0.481 41 N N 1.846 120.520 118.700 -0.045 0.000 2.727 41 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 41 N C 0.312 175.790 175.510 -0.054 0.000 1.048 41 N CA 0.483 53.506 53.050 -0.045 0.000 0.714 41 N CB -0.412 38.054 38.487 -0.034 0.000 0.959 41 N HN 0.691 nan 8.380 nan 0.000 0.544 42 S N 0.100 115.764 115.700 -0.060 0.000 2.568 42 S HA 0.366 4.836 4.470 -0.000 0.000 0.282 42 S C 0.044 174.599 174.600 -0.074 0.000 1.338 42 S CA -0.154 58.010 58.200 -0.061 0.000 1.045 42 S CB 0.804 63.968 63.200 -0.060 0.000 0.873 42 S HN 0.192 nan 8.310 nan 0.000 0.516 43 V N 3.198 123.067 119.914 -0.076 0.000 2.777 43 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 43 V C 0.315 176.361 176.094 -0.080 0.000 1.112 43 V CA -0.360 61.881 62.300 -0.098 0.000 0.917 43 V CB 1.875 33.635 31.823 -0.105 0.000 1.018 43 V HN 1.052 nan 8.190 nan 0.000 0.426 44 G N 3.982 112.728 108.800 -0.089 0.000 2.638 44 G HA2 0.824 4.784 3.960 -0.000 0.000 0.302 44 G HA3 0.824 4.784 3.960 -0.000 0.000 0.302 44 G C -1.321 173.552 174.900 -0.045 0.000 1.365 44 G CA -0.784 44.287 45.100 -0.049 0.000 0.987 44 G HN 0.577 nan 8.290 nan 0.000 0.495 45 R N 0.230 120.729 120.500 -0.001 0.000 2.698 45 R HA 0.712 5.052 4.340 -0.000 0.000 0.275 45 R C -1.849 174.467 176.300 0.027 0.000 1.001 45 R CA -0.912 55.207 56.100 0.031 0.000 0.896 45 R CB 2.848 33.173 30.300 0.042 0.000 1.218 45 R HN 0.437 nan 8.270 nan 0.000 0.462 46 V N 4.197 124.106 119.914 -0.007 0.000 2.638 46 V HA 0.614 4.733 4.120 -0.000 0.000 0.306 46 V C -1.271 174.728 176.094 -0.158 0.000 1.052 46 V CA -0.669 61.545 62.300 -0.143 0.000 0.885 46 V CB 1.906 33.614 31.823 -0.192 0.000 0.999 46 V HN 0.563 nan 8.190 nan 0.000 0.424 47 L N 5.312 126.419 121.223 -0.194 0.000 2.371 47 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 47 L C -1.293 175.546 176.870 -0.053 0.000 1.006 47 L CA -0.989 53.764 54.840 -0.145 0.000 0.818 47 L CB 2.195 44.157 42.059 -0.161 0.000 1.354 47 L HN 0.688 nan 8.230 nan 0.000 0.415 48 Y N 1.075 121.337 120.300 -0.064 0.000 2.402 48 Y HA 0.266 4.816 4.550 -0.000 0.000 0.333 48 Y C 0.994 176.791 175.900 -0.171 0.000 1.076 48 Y CA -0.098 57.903 58.100 -0.165 0.000 1.299 48 Y CB 1.607 39.885 38.460 -0.303 0.000 1.197 48 Y HN 0.715 nan 8.280 nan 0.000 0.517 49 A N 6.613 129.055 122.820 -0.631 0.000 1.917 49 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 49 A C 1.321 178.629 177.584 -0.461 0.000 1.182 49 A CA 1.290 53.037 52.037 -0.484 0.000 0.633 49 A CB -0.519 18.234 19.000 -0.412 0.000 0.819 49 A HN 0.801 nan 8.150 nan 0.000 0.448 50 M N 1.663 120.827 119.600 -0.727 0.000 2.162 50 M HA 0.236 4.716 4.480 -0.000 0.000 0.356 50 M C -2.419 173.814 176.300 -0.111 0.000 1.303 50 M CA -2.255 52.835 55.300 -0.350 0.000 1.116 50 M CB 1.141 33.572 32.600 -0.282 0.000 1.632 50 M HN 0.048 nan 8.290 nan 0.000 0.469 51 P HA 0.157 nan 4.420 nan 0.000 0.276 51 P C -1.226 176.117 177.300 0.071 0.000 1.230 51 P CA -0.316 62.783 63.100 -0.003 0.000 0.776 51 P CB 0.866 32.540 31.700 -0.043 0.000 0.888 52 V N 4.545 124.539 119.914 0.133 0.000 2.427 52 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 52 V C 1.045 177.216 176.094 0.129 0.000 1.034 52 V CA -0.716 61.702 62.300 0.196 0.000 0.893 52 V CB 1.314 33.357 31.823 0.367 0.000 0.982 52 V HN 0.528 nan 8.190 nan 0.000 0.452 53 R N 4.578 125.137 120.500 0.100 0.000 2.248 53 R HA 0.295 4.635 4.340 -0.000 0.000 0.337 53 R C 0.963 177.327 176.300 0.107 0.000 1.106 53 R CA -0.226 55.894 56.100 0.033 0.000 0.959 53 R CB 0.291 30.595 30.300 0.006 0.000 1.075 53 R HN 0.888 nan 8.270 nan 0.000 0.480 54 I N 2.349 122.994 120.570 0.124 0.000 3.419 54 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 54 I C 0.045 176.384 176.117 0.370 0.000 1.268 54 I CA -0.275 61.186 61.300 0.269 0.000 1.414 54 I CB -0.028 38.163 38.000 0.318 0.000 1.074 54 I HN 0.391 nan 8.210 nan 0.000 0.457 55 W N 0.429 121.790 121.300 0.103 0.000 3.248 55 W HA 0.624 5.284 4.660 -0.000 0.000 0.311 55 W C -1.789 174.772 176.519 0.070 0.000 1.258 55 W CA -1.171 56.229 57.345 0.091 0.000 1.191 55 W CB 0.765 30.278 29.460 0.088 0.000 1.389 55 W HN -0.220 nan 8.180 nan 0.000 0.561 56 S N 1.077 117.005 115.700 0.381 0.000 2.454 56 S HA 0.350 4.820 4.470 -0.000 0.000 0.306 56 S C 0.987 175.810 174.600 0.371 0.000 1.100 56 S CA 0.171 58.482 58.200 0.185 0.000 1.087 56 S CB 1.537 64.817 63.200 0.134 0.000 1.019 56 S HN 0.513 nan 8.310 nan 0.000 0.480 57 S N 4.504 120.322 115.700 0.197 0.000 2.428 57 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 57 S C 1.951 176.670 174.600 0.197 0.000 1.014 57 S CA 0.603 59.005 58.200 0.335 0.000 0.957 57 S CB -0.576 62.726 63.200 0.170 0.000 0.784 57 S HN 0.843 nan 8.310 nan 0.000 0.499 58 A N 2.641 125.535 122.820 0.122 0.000 1.841 58 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 58 A C 2.592 180.233 177.584 0.095 0.000 1.195 58 A CA 2.268 54.357 52.037 0.087 0.000 0.611 58 A CB -1.558 17.476 19.000 0.057 0.000 0.835 58 A HN 0.708 nan 8.150 nan 0.000 0.443 59 T N -4.849 109.770 114.554 0.108 0.000 2.976 59 T HA 0.398 4.748 4.350 -0.000 0.000 0.257 59 T C 1.567 176.334 174.700 0.111 0.000 1.051 59 T CA 1.329 63.487 62.100 0.097 0.000 1.141 59 T CB 0.000 68.923 68.868 0.091 0.000 0.881 59 T HN 1.787 nan 8.240 nan 0.000 0.461 60 G N 1.485 110.384 108.800 0.165 0.000 2.176 60 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 60 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 60 G C -0.142 174.842 174.900 0.140 0.000 0.986 60 G CA -0.170 45.018 45.100 0.147 0.000 0.643 60 G HN 0.687 nan 8.290 nan 0.000 0.522 61 N N -0.322 118.477 118.700 0.165 0.000 2.508 61 N HA 0.483 5.223 4.740 -0.000 0.000 0.264 61 N C -0.042 175.608 175.510 0.233 0.000 1.216 61 N CA 0.020 53.164 53.050 0.157 0.000 0.943 61 N CB 1.627 40.194 38.487 0.134 0.000 1.113 61 N HN 0.130 nan 8.380 nan 0.000 0.447 62 V N 0.701 120.741 119.914 0.209 0.000 2.815 62 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 62 V C 0.180 176.439 176.094 0.275 0.000 1.064 62 V CA -0.926 61.546 62.300 0.286 0.000 0.952 62 V CB 1.607 33.583 31.823 0.255 0.000 1.020 62 V HN 0.779 nan 8.190 nan 0.000 0.439 63 A N 2.309 125.328 122.820 0.331 0.000 2.271 63 A HA 0.795 5.115 4.320 -0.000 0.000 0.288 63 A C 0.162 177.971 177.584 0.376 0.000 1.094 63 A CA -0.299 51.922 52.037 0.306 0.000 0.828 63 A CB 0.708 19.894 19.000 0.311 0.000 1.091 63 A HN 0.767 nan 8.150 nan 0.000 0.493 64 S N -0.513 115.348 115.700 0.269 0.000 2.532 64 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 64 S C -0.930 173.798 174.600 0.214 0.000 1.083 64 S CA -0.293 58.027 58.200 0.200 0.000 1.025 64 S CB 0.993 64.220 63.200 0.045 0.000 1.056 64 S HN 0.846 nan 8.310 nan 0.000 0.494 65 F N 0.628 120.624 119.950 0.076 0.000 2.631 65 F HA 0.860 5.387 4.527 -0.000 0.000 0.308 65 F C -1.707 174.002 175.800 -0.153 0.000 1.097 65 F CA -1.433 56.471 58.000 -0.161 0.000 0.952 65 F CB 0.975 39.795 39.000 -0.300 0.000 1.307 65 F HN 0.393 nan 8.300 nan 0.000 0.450 66 L N 2.315 123.495 121.223 -0.072 0.000 2.406 66 L HA 0.805 5.145 4.340 -0.000 0.000 0.272 66 L C -1.056 175.752 176.870 -0.104 0.000 0.980 66 L CA 0.071 54.871 54.840 -0.067 0.000 0.831 66 L CB 1.760 43.751 42.059 -0.112 0.000 1.253 66 L HN 1.027 nan 8.230 nan 0.000 0.406 67 T N 2.887 117.492 114.554 0.086 0.000 2.933 67 T HA 0.852 5.202 4.350 -0.000 0.000 0.305 67 T C -1.338 173.481 174.700 0.197 0.000 1.092 67 T CA -0.051 62.157 62.100 0.179 0.000 1.008 67 T CB 1.141 70.298 68.868 0.481 0.000 1.102 67 T HN 0.859 nan 8.240 nan 0.000 0.469 68 S N 3.189 119.038 115.700 0.249 0.000 2.540 68 S HA 0.923 5.393 4.470 -0.000 0.000 0.275 68 S C -1.114 173.696 174.600 0.350 0.000 1.123 68 S CA -0.872 57.391 58.200 0.105 0.000 0.907 68 S CB 1.300 64.504 63.200 0.008 0.000 1.081 68 S HN 0.854 nan 8.310 nan 0.000 0.476 69 F N -1.205 118.874 119.950 0.216 0.000 2.686 69 F HA 0.906 5.433 4.527 -0.000 0.000 0.311 69 F C -0.788 175.063 175.800 0.086 0.000 1.128 69 F CA -0.952 57.191 58.000 0.239 0.000 0.946 69 F CB 1.212 40.371 39.000 0.265 0.000 1.336 69 F HN 0.750 nan 8.300 nan 0.000 0.457 70 S N 1.046 116.915 115.700 0.282 0.000 2.536 70 S HA 0.885 5.355 4.470 -0.000 0.000 0.287 70 S C -1.239 173.444 174.600 0.138 0.000 1.101 70 S CA -0.619 57.612 58.200 0.053 0.000 0.950 70 S CB 1.825 65.018 63.200 -0.012 0.000 1.056 70 S HN 1.155 nan 8.310 nan 0.000 0.481 71 F N -0.632 119.327 119.950 0.015 0.000 2.664 71 F HA 0.907 5.433 4.527 -0.000 0.000 0.329 71 F C -0.625 175.178 175.800 0.004 0.000 1.090 71 F CA -1.054 56.931 58.000 -0.024 0.000 0.978 71 F CB 1.278 40.226 39.000 -0.087 0.000 1.378 71 F HN 0.782 nan 8.300 nan 0.000 0.495 72 E N 1.458 121.862 120.200 0.340 0.000 2.321 72 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 72 E C -2.032 174.711 176.600 0.238 0.000 0.902 72 E CA -0.870 55.657 56.400 0.212 0.000 0.758 72 E CB 2.118 31.873 29.700 0.092 0.000 1.213 72 E HN 0.832 nan 8.360 nan 0.000 0.426 73 M N 3.651 123.373 119.600 0.204 0.000 2.259 73 M HA 0.419 4.899 4.480 -0.000 0.000 0.304 73 M C -0.872 175.445 176.300 0.029 0.000 1.019 73 M CA -0.692 54.663 55.300 0.093 0.000 0.922 73 M CB 2.251 34.937 32.600 0.144 0.000 1.600 73 M HN 0.318 nan 8.290 nan 0.000 0.433 74 K N 1.640 122.023 120.400 -0.029 0.000 2.422 74 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 74 K C -1.495 175.085 176.600 -0.034 0.000 0.933 74 K CA -0.726 55.550 56.287 -0.019 0.000 0.798 74 K CB 1.790 34.286 32.500 -0.005 0.000 1.238 74 K HN 0.489 nan 8.250 nan 0.000 0.428 75 D N 3.265 123.659 120.400 -0.010 0.000 2.341 75 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 75 D C 0.138 176.450 176.300 0.020 0.000 1.106 75 D CA 0.024 54.028 54.000 0.006 0.000 0.905 75 D CB 0.664 41.475 40.800 0.018 0.000 1.202 75 D HN 0.499 nan 8.370 nan 0.000 0.426 76 I N -2.416 118.183 120.570 0.049 0.000 2.693 76 I HA 0.521 4.691 4.170 -0.000 0.000 0.303 76 I C 0.021 176.206 176.117 0.113 0.000 1.025 76 I CA -1.373 59.975 61.300 0.080 0.000 1.086 76 I CB 1.667 39.724 38.000 0.096 0.000 1.268 76 I HN -0.084 nan 8.210 nan 0.000 0.440 77 K N 2.872 123.328 120.400 0.093 0.000 2.436 77 K HA 0.033 4.353 4.320 -0.000 0.000 0.275 77 K C 0.163 176.764 176.600 0.003 0.000 0.999 77 K CA 0.902 57.217 56.287 0.046 0.000 0.980 77 K CB 0.144 32.659 32.500 0.025 0.000 0.919 77 K HN 0.868 nan 8.250 nan 0.000 0.484 78 D N 0.392 120.743 120.400 -0.082 0.000 2.614 78 D HA -0.268 4.372 4.640 -0.000 0.000 0.182 78 D C -0.522 175.581 176.300 -0.328 0.000 1.067 78 D CA 1.638 55.494 54.000 -0.240 0.000 1.053 78 D CB -0.984 39.583 40.800 -0.388 0.000 1.117 78 D HN 0.436 nan 8.370 nan 0.000 0.438 79 Y N 1.125 121.427 120.300 0.003 0.000 2.387 79 Y HA 0.414 4.964 4.550 0.000 0.000 0.330 79 Y C 0.682 176.589 175.900 0.011 0.000 1.133 79 Y CA -0.886 57.216 58.100 0.003 0.000 1.152 79 Y CB 0.891 39.349 38.460 -0.003 0.000 1.215 79 Y HN -0.313 nan 8.280 nan 0.000 0.466 80 D N 4.201 124.711 120.400 0.183 0.000 2.390 80 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 80 D C -2.531 173.845 176.300 0.127 0.000 1.144 80 D CA -1.501 52.580 54.000 0.134 0.000 0.880 80 D CB 0.714 41.589 40.800 0.124 0.000 1.182 80 D HN 0.163 nan 8.370 nan 0.000 0.451 81 P HA 0.278 nan 4.420 nan 0.000 0.268 81 P C -1.175 176.202 177.300 0.128 0.000 1.282 81 P CA 0.121 63.273 63.100 0.087 0.000 0.880 81 P CB 0.590 32.333 31.700 0.071 0.000 0.971 82 A N 3.101 125.987 122.820 0.110 0.000 2.609 82 A HA 0.497 4.817 4.320 -0.000 0.000 0.291 82 A C -0.293 177.408 177.584 0.194 0.000 1.096 82 A CA -0.464 51.662 52.037 0.148 0.000 0.684 82 A CB 1.002 20.018 19.000 0.028 0.000 1.282 82 A HN 0.276 nan 8.150 nan 0.000 0.412 83 D N -0.657 119.875 120.400 0.219 0.000 2.423 83 D HA 0.447 5.087 4.640 -0.000 0.000 0.208 83 D C 0.707 177.131 176.300 0.207 0.000 1.068 83 D CA 1.506 55.610 54.000 0.174 0.000 0.860 83 D CB 0.968 41.816 40.800 0.080 0.000 0.992 83 D HN 1.275 nan 8.370 nan 0.000 0.504 84 G N -0.158 108.797 108.800 0.259 0.000 2.359 84 G HA2 0.111 4.071 3.960 -0.000 0.000 0.303 84 G HA3 0.111 4.071 3.960 -0.000 0.000 0.303 84 G C -1.647 173.244 174.900 -0.016 0.000 1.293 84 G CA -0.997 44.221 45.100 0.197 0.000 0.964 84 G HN 0.016 nan 8.290 nan 0.000 0.531 85 I N 0.211 120.794 120.570 0.022 0.000 2.740 85 I HA 0.751 4.921 4.170 -0.000 0.000 0.303 85 I C -0.424 175.750 176.117 0.095 0.000 1.044 85 I CA -1.041 60.228 61.300 -0.052 0.000 1.064 85 I CB 2.276 40.141 38.000 -0.225 0.000 1.249 85 I HN 0.640 nan 8.210 nan 0.000 0.433 86 I N 4.568 125.197 120.570 0.099 0.000 2.571 86 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 86 I C -1.659 174.627 176.117 0.281 0.000 1.115 86 I CA -0.612 60.784 61.300 0.159 0.000 1.045 86 I CB 2.005 39.994 38.000 -0.019 0.000 1.238 86 I HN 0.475 nan 8.210 nan 0.000 0.424 87 F N 9.984 130.038 119.950 0.174 0.000 2.404 87 F HA 0.600 5.127 4.527 -0.000 0.000 0.358 87 F C -1.167 174.668 175.800 0.058 0.000 1.120 87 F CA -0.664 57.295 58.000 -0.067 0.000 1.144 87 F CB 0.575 39.549 39.000 -0.044 0.000 1.133 87 F HN 0.314 nan 8.300 nan 0.000 0.495 88 F N 5.359 124.831 119.950 -0.797 0.000 2.631 88 F HA 0.848 5.375 4.527 -0.000 0.000 0.328 88 F C -1.698 173.664 175.800 -0.729 0.000 1.067 88 F CA -2.169 55.476 58.000 -0.591 0.000 0.969 88 F CB 1.040 39.826 39.000 -0.357 0.000 1.332 88 F HN 0.211 nan 8.300 nan 0.000 0.490 89 I N 1.863 122.165 120.570 -0.446 0.000 2.499 89 I HA 0.779 4.949 4.170 -0.000 0.000 0.288 89 I C -0.534 175.410 176.117 -0.288 0.000 1.048 89 I CA -0.829 60.063 61.300 -0.680 0.000 1.062 89 I CB 1.557 39.164 38.000 -0.655 0.000 1.238 89 I HN 1.034 nan 8.210 nan 0.000 0.426 90 A N 6.754 129.382 122.820 -0.321 0.000 2.583 90 A HA 0.909 5.229 4.320 -0.000 0.000 0.289 90 A C -2.973 174.473 177.584 -0.230 0.000 1.151 90 A CA -1.718 50.214 52.037 -0.174 0.000 0.695 90 A CB 1.518 20.558 19.000 0.067 0.000 1.290 90 A HN 0.371 nan 8.150 nan 0.000 0.419 91 P HA 0.086 nan 4.420 nan 0.000 0.268 91 P C 0.457 177.696 177.300 -0.101 0.000 1.208 91 P CA 0.290 63.307 63.100 -0.137 0.000 0.777 91 P CB 0.391 32.051 31.700 -0.066 0.000 0.875 92 E N 1.295 121.442 120.200 -0.088 0.000 2.267 92 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 92 E C 0.374 176.939 176.600 -0.059 0.000 0.998 92 E CA 1.449 57.801 56.400 -0.081 0.000 0.830 92 E CB -0.663 28.993 29.700 -0.074 0.000 0.751 92 E HN 0.483 nan 8.360 nan 0.000 0.491 93 D N 0.642 121.019 120.400 -0.039 0.000 2.328 93 D HA -0.032 4.608 4.640 -0.000 0.000 0.221 93 D C 0.280 176.569 176.300 -0.018 0.000 1.072 93 D CA -0.060 53.925 54.000 -0.026 0.000 0.850 93 D CB 0.080 40.873 40.800 -0.012 0.000 0.922 93 D HN -0.046 nan 8.370 nan 0.000 0.516 94 T N 0.551 115.093 114.554 -0.020 0.000 2.908 94 T HA 0.057 4.407 4.350 -0.000 0.000 0.301 94 T C -0.386 174.308 174.700 -0.011 0.000 1.019 94 T CA 0.197 62.294 62.100 -0.005 0.000 1.152 94 T CB 0.312 69.196 68.868 0.027 0.000 0.966 94 T HN 0.081 nan 8.240 nan 0.000 0.540 95 Q N 3.107 122.893 119.800 -0.024 0.000 2.501 95 Q HA 0.423 4.763 4.340 -0.000 0.000 0.288 95 Q C -0.207 175.752 176.000 -0.068 0.000 1.051 95 Q CA -0.810 54.972 55.803 -0.036 0.000 0.788 95 Q CB 1.929 30.650 28.738 -0.029 0.000 1.469 95 Q HN 0.717 nan 8.270 nan 0.000 0.416 96 I N 2.762 123.286 120.570 -0.077 0.000 2.683 96 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 96 I C -1.823 174.240 176.117 -0.090 0.000 1.175 96 I CA -1.195 60.039 61.300 -0.110 0.000 1.429 96 I CB -0.041 37.904 38.000 -0.092 0.000 1.371 96 I HN 0.180 nan 8.210 nan 0.000 0.569 97 P HA -0.028 nan 4.420 nan 0.000 0.263 97 P C -0.540 176.728 177.300 -0.054 0.000 1.175 97 P CA -0.082 62.974 63.100 -0.073 0.000 0.761 97 P CB 0.472 32.120 31.700 -0.086 0.000 0.794 98 A N 3.602 126.401 122.820 -0.036 0.000 2.524 98 A HA 0.432 4.752 4.320 -0.000 0.000 0.250 98 A C 1.410 178.980 177.584 -0.024 0.000 1.078 98 A CA 0.496 52.517 52.037 -0.027 0.000 0.761 98 A CB -1.159 17.830 19.000 -0.019 0.000 1.012 98 A HN 0.909 nan 8.150 nan 0.000 0.500 99 G N 2.029 110.814 108.800 -0.025 0.000 2.246 99 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.273 99 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.273 99 G C 0.434 175.320 174.900 -0.024 0.000 1.055 99 G CA 0.545 45.633 45.100 -0.020 0.000 0.851 99 G HN 1.707 nan 8.290 nan 0.000 0.500 100 S N -0.504 115.174 115.700 -0.037 0.000 2.537 100 S HA 0.346 4.816 4.470 -0.000 0.000 0.286 100 S C 1.878 176.457 174.600 -0.035 0.000 1.299 100 S CA 0.069 58.241 58.200 -0.046 0.000 1.067 100 S CB 0.018 63.173 63.200 -0.074 0.000 0.864 100 S HN 1.102 nan 8.310 nan 0.000 0.494 101 I N 3.090 123.647 120.570 -0.022 0.000 3.735 101 I HA 0.363 4.533 4.170 -0.000 0.000 0.310 101 I C 1.263 177.367 176.117 -0.022 0.000 1.270 101 I CA 0.009 61.302 61.300 -0.012 0.000 1.207 101 I CB -1.282 36.726 38.000 0.013 0.000 1.013 101 I HN 0.838 nan 8.210 nan 0.000 0.452 102 G N 1.986 110.759 108.800 -0.045 0.000 2.622 102 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.307 102 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.307 102 G C 0.800 175.676 174.900 -0.039 0.000 1.226 102 G CA 0.613 45.676 45.100 -0.062 0.000 0.997 102 G HN 1.390 nan 8.290 nan 0.000 0.551 103 G N -0.874 107.905 108.800 -0.036 0.000 2.627 103 G HA2 0.133 4.093 3.960 -0.000 0.000 0.312 103 G HA3 0.133 4.093 3.960 -0.000 0.000 0.312 103 G C 1.860 176.776 174.900 0.026 0.000 1.299 103 G CA 2.268 47.360 45.100 -0.015 0.000 0.989 103 G HN 2.466 nan 8.290 nan 0.000 0.547 104 G N -0.397 108.483 108.800 0.133 0.000 2.807 104 G HA2 0.231 4.191 3.960 -0.000 0.000 0.207 104 G HA3 0.231 4.191 3.960 -0.000 0.000 0.207 104 G C 1.615 176.527 174.900 0.021 0.000 1.151 104 G CA 2.087 47.321 45.100 0.223 0.000 0.800 104 G HN 1.794 nan 8.290 nan 0.000 0.523 105 T N -1.822 112.697 114.554 -0.058 0.000 3.081 105 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 105 T C 1.543 176.096 174.700 -0.245 0.000 1.100 105 T CA 0.134 62.105 62.100 -0.216 0.000 1.038 105 T CB -0.199 68.581 68.868 -0.147 0.000 0.962 105 T HN 0.387 nan 8.240 nan 0.000 0.516 106 L N 0.464 121.574 121.223 -0.187 0.000 4.137 106 L HA -0.247 4.093 4.340 -0.000 0.000 0.421 106 L C 1.475 178.156 176.870 -0.315 0.000 1.162 106 L CA 0.483 55.187 54.840 -0.228 0.000 0.978 106 L CB -2.395 39.530 42.059 -0.222 0.000 1.957 106 L HN 0.675 nan 8.230 nan 0.000 0.978 107 G N -0.989 107.638 108.800 -0.288 0.000 2.155 107 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 107 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 107 G C 0.532 175.158 174.900 -0.457 0.000 0.983 107 G CA 0.744 45.656 45.100 -0.313 0.000 0.676 107 G HN 1.069 nan 8.290 nan 0.000 0.528 108 V N -2.894 116.678 119.914 -0.569 0.000 3.548 108 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 108 V C 0.882 176.648 176.094 -0.546 0.000 1.446 108 V CA 1.202 63.018 62.300 -0.806 0.000 1.023 108 V CB 0.318 31.259 31.823 -1.470 0.000 0.820 108 V HN 1.391 nan 8.190 nan 0.000 0.438 109 S N 1.068 116.567 115.700 -0.335 0.000 2.709 109 S HA 0.692 5.162 4.470 -0.000 0.000 0.302 109 S C -0.622 173.924 174.600 -0.090 0.000 1.127 109 S CA -0.071 58.053 58.200 -0.127 0.000 0.905 109 S CB 2.197 65.350 63.200 -0.078 0.000 1.151 109 S HN 0.525 nan 8.310 nan 0.000 0.510 110 D N 0.148 120.534 120.400 -0.025 0.000 2.469 110 D HA 0.286 4.926 4.640 -0.000 0.000 0.278 110 D C 1.144 177.465 176.300 0.037 0.000 1.231 110 D CA -0.318 53.682 54.000 -0.000 0.000 1.075 110 D CB -0.910 39.901 40.800 0.018 0.000 1.121 110 D HN 0.438 nan 8.370 nan 0.000 0.571 111 T N -0.874 113.720 114.554 0.067 0.000 2.833 111 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 111 T C 1.387 176.219 174.700 0.220 0.000 1.054 111 T CA 0.958 63.135 62.100 0.128 0.000 1.135 111 T CB -0.099 68.817 68.868 0.080 0.000 0.869 111 T HN 0.298 nan 8.240 nan 0.000 0.466 112 K N 0.481 120.981 120.400 0.165 0.000 2.432 112 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 112 K C 1.710 178.478 176.600 0.280 0.000 1.038 112 K CA 0.662 57.070 56.287 0.202 0.000 0.986 112 K CB -0.278 32.287 32.500 0.109 0.000 0.782 112 K HN 0.504 nan 8.250 nan 0.000 0.485 113 G N 0.649 109.530 108.800 0.135 0.000 2.141 113 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 113 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 113 G C 0.163 175.055 174.900 -0.013 0.000 0.984 113 G CA 0.179 45.202 45.100 -0.129 0.000 0.660 113 G HN 0.543 nan 8.290 nan 0.000 0.525 114 A N -0.519 122.327 122.820 0.044 0.000 2.295 114 A HA 1.051 5.371 4.320 -0.000 0.000 0.318 114 A C 0.734 178.387 177.584 0.115 0.000 1.134 114 A CA 0.538 52.612 52.037 0.060 0.000 0.827 114 A CB 1.666 20.689 19.000 0.038 0.000 1.136 114 A HN 2.056 nan 8.150 nan 0.000 0.493 115 G N -0.608 108.289 108.800 0.162 0.000 2.495 115 G HA2 0.462 4.422 3.960 -0.000 0.000 0.294 115 G HA3 0.462 4.422 3.960 -0.000 0.000 0.294 115 G C -1.612 173.440 174.900 0.255 0.000 1.397 115 G CA -0.630 44.633 45.100 0.272 0.000 0.790 115 G HN 0.977 nan 8.290 nan 0.000 0.486 116 H N -0.125 119.068 119.070 0.204 0.000 2.718 116 H HA 0.627 5.183 4.556 -0.000 0.000 0.295 116 H C -0.838 174.618 175.328 0.212 0.000 1.051 116 H CA -0.797 55.300 56.048 0.081 0.000 1.260 116 H CB 0.358 30.148 29.762 0.047 0.000 1.403 116 H HN 0.612 nan 8.280 nan 0.000 0.488 117 F N 1.868 121.799 119.950 -0.031 0.000 2.944 117 F HA 0.485 5.012 4.527 -0.000 0.000 0.324 117 F C -2.556 173.213 175.800 -0.052 0.000 1.151 117 F CA -1.040 56.895 58.000 -0.108 0.000 0.883 117 F CB 0.560 39.510 39.000 -0.084 0.000 1.341 117 F HN 0.014 nan 8.300 nan 0.000 0.456 118 V N 0.918 120.872 119.914 0.067 0.000 2.686 118 V HA 0.965 5.085 4.120 -0.000 0.000 0.306 118 V C -0.142 176.073 176.094 0.201 0.000 1.065 118 V CA 0.038 62.344 62.300 0.011 0.000 0.894 118 V CB 1.242 33.053 31.823 -0.019 0.000 1.004 118 V HN 1.476 nan 8.190 nan 0.000 0.424 119 G N 2.236 111.180 108.800 0.239 0.000 2.550 119 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 119 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 119 G C -2.042 172.993 174.900 0.225 0.000 1.402 119 G CA -0.506 44.740 45.100 0.244 0.000 0.784 119 G HN 0.577 nan 8.290 nan 0.000 0.482 120 V N 1.079 121.144 119.914 0.252 0.000 2.378 120 V HA 0.496 4.616 4.120 -0.000 0.000 0.288 120 V C -0.163 175.875 176.094 -0.093 0.000 1.016 120 V CA -0.717 61.642 62.300 0.098 0.000 0.840 120 V CB 1.010 32.961 31.823 0.213 0.000 0.994 120 V HN 0.930 nan 8.190 nan 0.000 0.431 121 E N 3.859 123.912 120.200 -0.245 0.000 2.204 121 E HA 0.641 4.991 4.350 -0.000 0.000 0.276 121 E C -1.506 174.712 176.600 -0.636 0.000 0.974 121 E CA -0.707 55.523 56.400 -0.282 0.000 0.815 121 E CB 1.640 31.288 29.700 -0.088 0.000 1.119 121 E HN 0.447 nan 8.360 nan 0.000 0.393 122 F N 1.658 121.553 119.950 -0.092 0.000 2.371 122 F HA 0.211 4.738 4.527 -0.000 0.000 0.343 122 F C -0.104 175.701 175.800 0.008 0.000 1.150 122 F CA -0.933 56.978 58.000 -0.148 0.000 1.220 122 F CB 0.786 39.628 39.000 -0.263 0.000 1.475 122 F HN 0.449 nan 8.300 nan 0.000 0.521 123 D N 1.545 121.919 120.400 -0.043 0.000 2.317 123 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 123 D C 1.022 177.342 176.300 0.034 0.000 1.174 123 D CA 0.257 54.200 54.000 -0.095 0.000 0.866 123 D CB 1.341 41.867 40.800 -0.456 0.000 1.127 123 D HN 0.497 nan 8.370 nan 0.000 0.467 124 T N 1.172 115.839 114.554 0.188 0.000 3.176 124 T HA 0.170 4.520 4.350 -0.000 0.000 0.263 124 T C -0.064 174.795 174.700 0.265 0.000 1.021 124 T CA -0.477 61.757 62.100 0.223 0.000 0.905 124 T CB -0.332 68.675 68.868 0.230 0.000 1.057 124 T HN 0.340 nan 8.240 nan 0.000 0.558 125 Y N 0.708 121.091 120.300 0.137 0.000 2.442 125 Y HA 0.534 5.084 4.550 -0.000 0.000 0.330 125 Y C -0.791 175.223 175.900 0.191 0.000 1.100 125 Y CA -1.214 56.973 58.100 0.146 0.000 1.034 125 Y CB 2.081 40.616 38.460 0.124 0.000 1.285 125 Y HN 0.025 nan 8.280 nan 0.000 0.440 126 S N 4.788 120.207 115.700 -0.469 0.000 2.494 126 S HA 0.279 4.749 4.470 -0.000 0.000 0.312 126 S C -0.969 173.559 174.600 -0.120 0.000 1.121 126 S CA -0.386 57.698 58.200 -0.194 0.000 1.068 126 S CB -0.963 62.119 63.200 -0.195 0.000 1.141 126 S HN 0.659 nan 8.310 nan 0.000 0.527 127 N N 2.962 121.778 118.700 0.192 0.000 2.469 127 N HA 0.147 4.887 4.740 -0.000 0.000 0.239 127 N C 1.144 176.702 175.510 0.080 0.000 1.053 127 N CA -0.340 52.846 53.050 0.226 0.000 0.937 127 N CB 1.360 40.066 38.487 0.366 0.000 1.163 127 N HN 0.577 nan 8.380 nan 0.000 0.509 128 S N 1.569 117.277 115.700 0.013 0.000 2.400 128 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 128 S C 1.604 176.164 174.600 -0.066 0.000 1.025 128 S CA 0.868 59.057 58.200 -0.018 0.000 0.993 128 S CB -0.221 62.966 63.200 -0.021 0.000 0.808 128 S HN 0.726 nan 8.310 nan 0.000 0.478 129 E N 0.704 120.792 120.200 -0.186 0.000 2.265 129 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 129 E C 0.486 176.891 176.600 -0.325 0.000 0.996 129 E CA 1.018 57.224 56.400 -0.322 0.000 0.832 129 E CB -0.475 28.913 29.700 -0.519 0.000 0.756 129 E HN 0.742 nan 8.360 nan 0.000 0.491 130 Y N 0.790 121.126 120.300 0.060 0.000 2.584 130 Y HA 0.285 4.835 4.550 -0.000 0.000 0.254 130 Y C 0.072 176.000 175.900 0.047 0.000 1.177 130 Y CA -0.977 57.159 58.100 0.060 0.000 1.216 130 Y CB 0.007 38.517 38.460 0.083 0.000 1.172 130 Y HN -0.088 nan 8.280 nan 0.000 0.529 131 N N 0.919 119.689 118.700 0.118 0.000 2.754 131 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 131 N C -1.080 174.460 175.510 0.049 0.000 1.093 131 N CA 0.910 53.998 53.050 0.064 0.000 0.699 131 N CB -1.006 37.514 38.487 0.055 0.000 1.016 131 N HN 0.340 nan 8.380 nan 0.000 0.552 132 D N 0.750 121.194 120.400 0.074 0.000 2.414 132 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 132 D C -1.772 174.471 176.300 -0.095 0.000 1.129 132 D CA -0.770 53.242 54.000 0.021 0.000 0.885 132 D CB 0.542 41.437 40.800 0.158 0.000 1.198 132 D HN 0.125 nan 8.370 nan 0.000 0.437 133 P HA 0.109 nan 4.420 nan 0.000 0.272 133 P C -1.856 175.386 177.300 -0.097 0.000 1.240 133 P CA -0.895 62.082 63.100 -0.206 0.000 0.791 133 P CB 0.261 31.759 31.700 -0.335 0.000 0.978 134 P HA -0.052 nan 4.420 nan 0.000 0.239 134 P C 0.015 177.323 177.300 0.014 0.000 1.184 134 P CA 1.068 64.156 63.100 -0.021 0.000 0.760 134 P CB -0.013 31.676 31.700 -0.017 0.000 0.884 135 T N -4.041 110.554 114.554 0.069 0.000 2.864 135 T HA 0.385 4.735 4.350 -0.000 0.000 0.289 135 T C -0.436 174.441 174.700 0.296 0.000 1.082 135 T CA -0.868 61.309 62.100 0.128 0.000 1.009 135 T CB 0.931 69.865 68.868 0.110 0.000 1.234 135 T HN -0.304 nan 8.240 nan 0.000 0.526 136 D N 1.824 122.371 120.400 0.245 0.000 2.400 136 D HA 0.338 4.978 4.640 -0.000 0.000 0.238 136 D C 0.346 176.936 176.300 0.483 0.000 1.157 136 D CA 0.732 54.915 54.000 0.304 0.000 0.889 136 D CB 0.162 41.060 40.800 0.164 0.000 1.199 136 D HN 0.827 nan 8.370 nan 0.000 0.436 137 H N -2.747 116.574 119.070 0.418 0.000 3.003 137 H HA 0.501 5.057 4.556 -0.000 0.000 0.327 137 H C -1.627 173.829 175.328 0.213 0.000 1.353 137 H CA -0.945 55.307 56.048 0.339 0.000 1.142 137 H CB -0.024 29.847 29.762 0.183 0.000 1.864 137 H HN 0.107 nan 8.280 nan 0.000 0.529 138 V N 0.334 120.325 119.914 0.129 0.000 2.581 138 V HA 0.742 4.862 4.120 -0.000 0.000 0.303 138 V C 0.462 176.543 176.094 -0.021 0.000 1.041 138 V CA 0.103 62.284 62.300 -0.198 0.000 0.907 138 V CB 1.543 33.175 31.823 -0.318 0.000 0.994 138 V HN 1.089 nan 8.190 nan 0.000 0.442 139 G N 3.388 112.138 108.800 -0.083 0.000 2.718 139 G HA2 0.647 4.607 3.960 -0.000 0.000 0.295 139 G HA3 0.647 4.607 3.960 -0.000 0.000 0.295 139 G C -1.592 173.308 174.900 -0.001 0.000 1.421 139 G CA -0.615 44.501 45.100 0.027 0.000 0.902 139 G HN 0.376 nan 8.290 nan 0.000 0.501 140 I N 1.847 122.439 120.570 0.035 0.000 2.315 140 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 140 I C -0.856 175.293 176.117 0.053 0.000 1.006 140 I CA -0.859 60.474 61.300 0.055 0.000 1.265 140 I CB 1.270 39.308 38.000 0.062 0.000 1.387 140 I HN 0.279 nan 8.210 nan 0.000 0.475 141 D N 6.227 126.668 120.400 0.069 0.000 2.308 141 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 141 D C -0.443 175.799 176.300 -0.096 0.000 1.059 141 D CA -0.199 53.822 54.000 0.036 0.000 0.830 141 D CB 2.745 43.657 40.800 0.187 0.000 1.161 141 D HN 0.064 nan 8.370 nan 0.000 0.494 142 V N 3.887 123.692 119.914 -0.181 0.000 2.325 142 V HA 0.193 4.313 4.120 -0.000 0.000 0.280 142 V C 0.198 176.058 176.094 -0.391 0.000 1.016 142 V CA -0.856 61.292 62.300 -0.254 0.000 0.818 142 V CB 0.770 32.526 31.823 -0.112 0.000 1.019 142 V HN 0.538 nan 8.190 nan 0.000 0.434 143 N N 2.071 120.323 118.700 -0.746 0.000 2.714 143 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 143 N C -0.026 175.208 175.510 -0.460 0.000 1.117 143 N CA 1.599 54.248 53.050 -0.668 0.000 0.719 143 N CB -0.656 37.684 38.487 -0.245 0.000 1.081 143 N HN 0.892 nan 8.380 nan 0.000 0.557 144 S N -1.867 113.543 115.700 -0.483 0.000 2.608 144 S HA 0.326 4.796 4.470 -0.000 0.000 0.285 144 S C 0.376 175.019 174.600 0.071 0.000 1.108 144 S CA -0.211 57.948 58.200 -0.069 0.000 0.858 144 S CB 0.784 63.951 63.200 -0.055 0.000 1.077 144 S HN 0.356 nan 8.310 nan 0.000 0.450 145 V N 0.151 120.106 119.914 0.067 0.000 3.646 145 V HA 0.395 4.515 4.120 -0.000 0.000 0.277 145 V C 0.511 176.619 176.094 0.024 0.000 1.274 145 V CA 0.761 63.069 62.300 0.012 0.000 1.164 145 V CB -0.412 31.288 31.823 -0.205 0.000 0.926 145 V HN 0.733 nan 8.190 nan 0.000 0.442 146 D N 2.004 122.432 120.400 0.046 0.000 2.500 146 D HA 0.214 4.854 4.640 -0.000 0.000 0.219 146 D C 0.196 176.530 176.300 0.057 0.000 1.137 146 D CA 0.192 54.245 54.000 0.090 0.000 0.946 146 D CB 0.625 41.483 40.800 0.097 0.000 1.022 146 D HN 0.415 nan 8.370 nan 0.000 0.518 147 S N 1.585 117.328 115.700 0.071 0.000 2.573 147 S HA -0.045 4.425 4.470 -0.000 0.000 0.297 147 S C 1.894 176.514 174.600 0.033 0.000 1.280 147 S CA -0.608 57.626 58.200 0.057 0.000 1.061 147 S CB 1.477 64.726 63.200 0.082 0.000 0.812 147 S HN 0.342 nan 8.310 nan 0.000 0.500 148 V N 2.797 122.724 119.914 0.022 0.000 2.515 148 V HA -0.003 4.117 4.120 -0.000 0.000 0.250 148 V C 1.006 177.112 176.094 0.020 0.000 1.058 148 V CA 1.558 63.866 62.300 0.014 0.000 1.064 148 V CB -0.492 31.337 31.823 0.010 0.000 0.675 148 V HN 0.802 nan 8.190 nan 0.000 0.461 149 K N -0.179 120.238 120.400 0.028 0.000 2.557 149 K HA 0.454 4.774 4.320 -0.000 0.000 0.261 149 K C -1.037 175.586 176.600 0.039 0.000 0.932 149 K CA -0.246 56.058 56.287 0.029 0.000 0.829 149 K CB 2.268 34.785 32.500 0.029 0.000 1.358 149 K HN 0.234 nan 8.250 nan 0.000 0.430 150 T N -1.193 113.384 114.554 0.037 0.000 2.901 150 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 150 T C -1.319 173.421 174.700 0.066 0.000 1.084 150 T CA -0.814 61.324 62.100 0.062 0.000 1.008 150 T CB 1.783 70.668 68.868 0.029 0.000 1.170 150 T HN 0.324 nan 8.240 nan 0.000 0.509 151 V N 1.596 121.576 119.914 0.110 0.000 2.808 151 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 151 V C -2.915 173.301 176.094 0.202 0.000 1.099 151 V CA -2.379 59.993 62.300 0.120 0.000 0.920 151 V CB 2.265 34.147 31.823 0.098 0.000 1.014 151 V HN 0.869 nan 8.190 nan 0.000 0.425 152 P HA 0.246 nan 4.420 nan 0.000 0.267 152 P C -1.526 175.993 177.300 0.365 0.000 1.200 152 P CA 0.458 63.706 63.100 0.247 0.000 0.772 152 P CB 0.348 32.144 31.700 0.160 0.000 0.855 153 W N 2.664 124.052 121.300 0.147 0.000 2.961 153 W HA 0.537 5.197 4.660 0.001 0.000 0.368 153 W C -1.894 174.703 176.519 0.131 0.000 1.213 153 W CA -0.400 57.033 57.345 0.146 0.000 1.173 153 W CB 1.229 30.801 29.460 0.187 0.000 1.487 153 W HN 0.195 nan 8.180 nan 0.000 0.585 154 N N 1.557 119.824 118.700 -0.722 0.000 2.500 154 N HA 0.323 5.063 4.740 -0.000 0.000 0.291 154 N C -1.992 172.832 175.510 -1.143 0.000 1.092 154 N CA -0.276 52.380 53.050 -0.656 0.000 0.890 154 N CB 2.111 40.407 38.487 -0.318 0.000 1.466 154 N HN 0.330 nan 8.380 nan 0.000 0.507 155 S N 2.727 117.900 115.700 -0.877 0.000 2.439 155 S HA 0.436 4.906 4.470 -0.000 0.000 0.282 155 S C -0.641 173.776 174.600 -0.305 0.000 1.170 155 S CA -0.450 57.333 58.200 -0.695 0.000 1.054 155 S CB 0.041 63.051 63.200 -0.317 0.000 0.956 155 S HN 0.335 nan 8.310 nan 0.000 0.490 156 V N 5.416 125.197 119.914 -0.221 0.000 2.350 156 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 156 V C 0.630 176.696 176.094 -0.047 0.000 1.028 156 V CA -0.721 61.512 62.300 -0.113 0.000 0.860 156 V CB 1.326 33.090 31.823 -0.099 0.000 0.990 156 V HN 0.917 nan 8.190 nan 0.000 0.453 157 S N 4.305 119.986 115.700 -0.032 0.000 2.546 157 S HA 0.352 4.822 4.470 -0.000 0.000 0.290 157 S C 1.385 175.982 174.600 -0.005 0.000 1.262 157 S CA 0.927 59.122 58.200 -0.009 0.000 1.083 157 S CB -0.235 62.960 63.200 -0.008 0.000 0.859 157 S HN 1.840 nan 8.310 nan 0.000 0.495 158 G N 2.946 111.750 108.800 0.007 0.000 2.179 158 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.260 158 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.260 158 G C 0.195 175.096 174.900 0.002 0.000 0.977 158 G CA 0.102 45.206 45.100 0.006 0.000 0.641 158 G HN 1.421 nan 8.290 nan 0.000 0.533 159 A N -0.048 122.770 122.820 -0.003 0.000 2.331 159 A HA 0.736 5.056 4.320 -0.000 0.000 0.283 159 A C 0.388 177.950 177.584 -0.037 0.000 1.142 159 A CA -0.044 51.981 52.037 -0.020 0.000 0.812 159 A CB 1.358 20.340 19.000 -0.030 0.000 1.074 159 A HN 1.077 nan 8.150 nan 0.000 0.497 160 V N 3.701 123.580 119.914 -0.057 0.000 2.432 160 V HA 0.284 4.404 4.120 -0.000 0.000 0.271 160 V C 0.063 176.047 176.094 -0.183 0.000 1.046 160 V CA -0.159 62.080 62.300 -0.103 0.000 0.945 160 V CB 0.971 32.757 31.823 -0.062 0.000 0.992 160 V HN 0.605 nan 8.190 nan 0.000 0.471 161 V N 5.900 125.579 119.914 -0.391 0.000 2.547 161 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 161 V C 0.000 175.781 176.094 -0.522 0.000 1.040 161 V CA -0.982 61.023 62.300 -0.491 0.000 0.913 161 V CB 1.869 33.210 31.823 -0.804 0.000 0.992 161 V HN 0.810 nan 8.190 nan 0.000 0.449 162 K N 2.793 122.998 120.400 -0.325 0.000 2.270 162 K HA 0.819 5.139 4.320 -0.000 0.000 0.255 162 K C -1.479 174.938 176.600 -0.305 0.000 0.936 162 K CA -0.665 55.455 56.287 -0.278 0.000 0.809 162 K CB 2.425 34.830 32.500 -0.158 0.000 1.131 162 K HN 0.424 nan 8.250 nan 0.000 0.427 163 V N 1.588 121.229 119.914 -0.455 0.000 2.735 163 V HA 0.450 4.570 4.120 -0.000 0.000 0.310 163 V C -0.680 175.141 176.094 -0.455 0.000 1.061 163 V CA -0.746 61.263 62.300 -0.486 0.000 0.913 163 V CB 2.300 33.649 31.823 -0.790 0.000 1.005 163 V HN 0.811 nan 8.190 nan 0.000 0.428 164 T N 3.113 117.532 114.554 -0.226 0.000 2.879 164 T HA 0.662 5.011 4.350 -0.000 0.000 0.290 164 T C -0.786 173.891 174.700 -0.038 0.000 0.993 164 T CA -0.442 61.583 62.100 -0.125 0.000 0.975 164 T CB 1.716 70.539 68.868 -0.075 0.000 0.981 164 T HN 0.386 nan 8.240 nan 0.000 0.439 165 V N 4.503 124.434 119.914 0.028 0.000 2.604 165 V HA 0.621 4.741 4.120 -0.000 0.000 0.305 165 V C -0.522 175.619 176.094 0.079 0.000 1.043 165 V CA -0.838 61.533 62.300 0.118 0.000 0.888 165 V CB 1.798 33.790 31.823 0.281 0.000 0.995 165 V HN 0.808 nan 8.190 nan 0.000 0.429 166 I N 4.281 124.856 120.570 0.008 0.000 2.499 166 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 166 I C -1.597 174.413 176.117 -0.179 0.000 1.048 166 I CA -0.725 60.514 61.300 -0.101 0.000 1.062 166 I CB 2.150 40.098 38.000 -0.086 0.000 1.238 166 I HN 0.664 nan 8.210 nan 0.000 0.426 167 Y N 5.346 125.311 120.300 -0.557 0.000 2.326 167 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 167 Y C -0.752 174.948 175.900 -0.333 0.000 0.962 167 Y CA -0.799 56.973 58.100 -0.546 0.000 1.167 167 Y CB 1.313 39.133 38.460 -1.066 0.000 1.148 167 Y HN 0.543 nan 8.280 nan 0.000 0.463 168 D N 3.358 123.354 120.400 -0.674 0.000 2.359 168 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 168 D C 0.908 176.862 176.300 -0.577 0.000 1.118 168 D CA 0.198 53.926 54.000 -0.454 0.000 0.844 168 D CB 1.350 41.974 40.800 -0.294 0.000 1.059 168 D HN 0.595 nan 8.370 nan 0.000 0.493 169 S N 2.309 117.835 115.700 -0.290 0.000 2.365 169 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 169 S C 1.819 176.349 174.600 -0.116 0.000 1.039 169 S CA 1.405 59.539 58.200 -0.110 0.000 1.033 169 S CB -0.585 62.661 63.200 0.076 0.000 0.887 169 S HN 0.433 nan 8.310 nan 0.000 0.447 170 S N 2.293 117.931 115.700 -0.104 0.000 2.359 170 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 170 S C 2.312 176.854 174.600 -0.095 0.000 1.038 170 S CA 1.989 60.143 58.200 -0.077 0.000 1.051 170 S CB -1.405 61.755 63.200 -0.067 0.000 0.944 170 S HN 0.950 nan 8.310 nan 0.000 0.433 171 T N -1.165 113.304 114.554 -0.142 0.000 3.081 171 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 171 T C 0.422 175.028 174.700 -0.157 0.000 1.113 171 T CA 0.259 62.282 62.100 -0.130 0.000 1.082 171 T CB -0.479 68.314 68.868 -0.126 0.000 0.939 171 T HN 0.383 nan 8.240 nan 0.000 0.506 172 K N 1.343 121.580 120.400 -0.271 0.000 3.125 172 K HA -0.117 4.203 4.320 -0.000 0.000 0.268 172 K C -0.803 175.645 176.600 -0.254 0.000 1.078 172 K CA 0.568 56.685 56.287 -0.283 0.000 0.775 172 K CB -2.364 30.131 32.500 -0.009 0.000 1.253 172 K HN 0.465 nan 8.250 nan 0.000 0.486 173 T N 1.010 115.321 114.554 -0.405 0.000 2.794 173 T HA 0.494 4.844 4.350 -0.000 0.000 0.280 173 T C -0.521 174.072 174.700 -0.179 0.000 0.987 173 T CA -0.751 61.230 62.100 -0.197 0.000 0.993 173 T CB 1.448 70.226 68.868 -0.150 0.000 0.939 173 T HN 0.210 nan 8.240 nan 0.000 0.449 174 L N 4.170 125.426 121.223 0.055 0.000 2.280 174 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 174 L C -0.345 176.577 176.870 0.087 0.000 1.023 174 L CA -0.059 54.881 54.840 0.166 0.000 0.819 174 L CB 0.877 43.118 42.059 0.305 0.000 1.212 174 L HN 0.694 nan 8.230 nan 0.000 0.420 175 S N 3.996 119.726 115.700 0.050 0.000 2.500 175 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 175 S C -0.698 173.938 174.600 0.060 0.000 1.092 175 S CA -0.829 57.394 58.200 0.039 0.000 1.030 175 S CB 1.871 65.071 63.200 -0.001 0.000 1.031 175 S HN 0.337 nan 8.310 nan 0.000 0.483 176 V N 1.246 121.198 119.914 0.063 0.000 2.604 176 V HA 0.868 4.988 4.120 -0.000 0.000 0.305 176 V C -0.229 175.891 176.094 0.043 0.000 1.043 176 V CA -0.774 61.569 62.300 0.071 0.000 0.888 176 V CB 1.657 33.538 31.823 0.096 0.000 0.995 176 V HN 1.158 nan 8.190 nan 0.000 0.429 177 A N 4.079 126.914 122.820 0.026 0.000 2.332 177 A HA 0.819 5.139 4.320 -0.000 0.000 0.300 177 A C -0.962 176.625 177.584 0.005 0.000 1.153 177 A CA -0.495 51.551 52.037 0.015 0.000 0.764 177 A CB 1.413 20.412 19.000 -0.002 0.000 1.174 177 A HN 0.686 nan 8.150 nan 0.000 0.467 178 V N 2.589 122.523 119.914 0.034 0.000 2.347 178 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 178 V C 0.183 176.312 176.094 0.059 0.000 1.021 178 V CA -0.302 62.020 62.300 0.037 0.000 0.847 178 V CB 1.432 33.293 31.823 0.064 0.000 0.990 178 V HN 0.838 nan 8.190 nan 0.000 0.444 179 T N 5.218 119.778 114.554 0.010 0.000 2.762 179 T HA 0.277 4.627 4.350 -0.000 0.000 0.303 179 T C 0.400 175.124 174.700 0.039 0.000 0.977 179 T CA -0.344 61.768 62.100 0.020 0.000 0.961 179 T CB -0.086 68.769 68.868 -0.022 0.000 0.944 179 T HN 0.579 nan 8.240 nan 0.000 0.481 180 N N 2.109 120.871 118.700 0.103 0.000 2.288 180 N HA 0.010 4.750 4.740 -0.000 0.000 0.237 180 N C 1.257 176.784 175.510 0.029 0.000 1.311 180 N CA -0.284 52.830 53.050 0.107 0.000 0.909 180 N CB 0.599 39.164 38.487 0.130 0.000 1.167 180 N HN 0.566 nan 8.380 nan 0.000 0.476 181 D N 0.063 120.468 120.400 0.009 0.000 2.117 181 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 181 D C 1.259 177.555 176.300 -0.006 0.000 0.987 181 D CA 1.363 55.356 54.000 -0.012 0.000 0.829 181 D CB -0.184 40.603 40.800 -0.023 0.000 0.961 181 D HN 0.732 nan 8.370 nan 0.000 0.460 182 N N -1.715 116.984 118.700 -0.000 0.000 2.571 182 N HA 0.024 4.764 4.740 -0.000 0.000 0.189 182 N C 1.345 176.860 175.510 0.008 0.000 1.154 182 N CA 0.758 53.809 53.050 0.002 0.000 0.907 182 N CB 0.394 38.881 38.487 0.000 0.000 0.977 182 N HN 0.250 nan 8.380 nan 0.000 0.449 183 G N 0.176 108.983 108.800 0.013 0.000 2.279 183 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.223 183 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.223 183 G C -0.495 174.421 174.900 0.026 0.000 1.015 183 G CA 0.077 45.185 45.100 0.014 0.000 0.621 183 G HN 0.439 nan 8.290 nan 0.000 0.506 184 D N 1.491 121.914 120.400 0.037 0.000 2.399 184 D HA 0.486 5.126 4.640 -0.000 0.000 0.241 184 D C 1.170 177.514 176.300 0.072 0.000 1.133 184 D CA 0.672 54.703 54.000 0.052 0.000 0.890 184 D CB 0.984 41.820 40.800 0.060 0.000 1.201 184 D HN 0.853 nan 8.370 nan 0.000 0.432 185 I N -2.355 118.257 120.570 0.070 0.000 2.648 185 I HA 0.563 4.733 4.170 -0.000 0.000 0.304 185 I C -0.405 175.774 176.117 0.103 0.000 1.009 185 I CA -0.635 60.712 61.300 0.078 0.000 1.114 185 I CB 2.141 40.169 38.000 0.047 0.000 1.293 185 I HN -0.040 nan 8.210 nan 0.000 0.449 186 T N 2.769 117.394 114.554 0.120 0.000 2.848 186 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 186 T C -0.237 174.511 174.700 0.080 0.000 0.995 186 T CA -0.583 61.595 62.100 0.130 0.000 0.970 186 T CB 1.666 70.660 68.868 0.209 0.000 0.976 186 T HN 0.908 nan 8.240 nan 0.000 0.441 187 T N 0.742 115.336 114.554 0.066 0.000 2.907 187 T HA 0.861 5.211 4.350 -0.000 0.000 0.292 187 T C -0.713 174.013 174.700 0.044 0.000 1.043 187 T CA -0.888 61.239 62.100 0.046 0.000 1.003 187 T CB 1.687 70.576 68.868 0.035 0.000 1.084 187 T HN 0.665 nan 8.240 nan 0.000 0.483 188 I N 0.578 121.170 120.570 0.037 0.000 2.775 188 I HA 0.710 4.880 4.170 -0.000 0.000 0.295 188 I C -1.730 174.409 176.117 0.038 0.000 1.287 188 I CA -0.883 60.438 61.300 0.035 0.000 1.029 188 I CB 1.775 39.793 38.000 0.029 0.000 1.282 188 I HN 1.203 nan 8.210 nan 0.000 0.426 189 A N 5.082 127.923 122.820 0.035 0.000 2.572 189 A HA 0.862 5.182 4.320 -0.000 0.000 0.295 189 A C -1.547 176.059 177.584 0.037 0.000 1.072 189 A CA -0.433 51.625 52.037 0.036 0.000 0.691 189 A CB 2.120 21.131 19.000 0.018 0.000 1.291 189 A HN 0.627 nan 8.150 nan 0.000 0.404 190 Q N 0.278 120.105 119.800 0.046 0.000 2.438 190 Q HA 0.497 4.837 4.340 -0.000 0.000 0.272 190 Q C -2.152 173.881 176.000 0.055 0.000 0.994 190 Q CA -0.410 55.420 55.803 0.045 0.000 0.887 190 Q CB 1.934 30.705 28.738 0.055 0.000 1.432 190 Q HN 0.858 nan 8.270 nan 0.000 0.392 191 V N 3.709 123.646 119.914 0.038 0.000 2.455 191 V HA 0.540 4.660 4.120 -0.000 0.000 0.273 191 V C -0.538 175.600 176.094 0.073 0.000 1.045 191 V CA -0.169 62.155 62.300 0.040 0.000 0.976 191 V CB 1.045 32.874 31.823 0.011 0.000 0.993 191 V HN 0.607 nan 8.190 nan 0.000 0.475 192 V N 4.114 124.112 119.914 0.139 0.000 2.525 192 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 192 V C -0.453 175.757 176.094 0.194 0.000 1.034 192 V CA -0.782 61.606 62.300 0.146 0.000 0.863 192 V CB 2.089 34.010 31.823 0.164 0.000 0.999 192 V HN 0.802 nan 8.190 nan 0.000 0.423 193 D N 4.146 124.607 120.400 0.101 0.000 2.453 193 D HA 0.294 4.934 4.640 -0.000 0.000 0.223 193 D C 1.162 177.485 176.300 0.040 0.000 1.183 193 D CA -0.030 54.017 54.000 0.079 0.000 0.933 193 D CB 0.983 41.786 40.800 0.005 0.000 1.038 193 D HN 0.465 nan 8.370 nan 0.000 0.513 194 L N 2.983 124.250 121.223 0.072 0.000 2.042 194 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 194 L C 2.378 179.227 176.870 -0.034 0.000 1.076 194 L CA 1.037 55.887 54.840 0.017 0.000 0.749 194 L CB -0.301 41.751 42.059 -0.011 0.000 0.893 194 L HN 0.380 nan 8.230 nan 0.000 0.432 195 K N 0.413 120.677 120.400 -0.226 0.000 2.209 195 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 195 K C 1.879 178.163 176.600 -0.527 0.000 1.048 195 K CA 1.331 57.138 56.287 -0.801 0.000 0.940 195 K CB 0.031 32.002 32.500 -0.881 0.000 0.729 195 K HN 0.307 nan 8.250 nan 0.000 0.451 196 A N 0.060 122.739 122.820 -0.235 0.000 2.147 196 A HA 0.069 4.389 4.320 -0.000 0.000 0.211 196 A C 1.439 179.011 177.584 -0.020 0.000 1.160 196 A CA 0.353 52.313 52.037 -0.128 0.000 0.781 196 A CB 0.194 19.135 19.000 -0.098 0.000 0.842 196 A HN 0.079 nan 8.150 nan 0.000 0.475 197 K N -0.945 119.467 120.400 0.020 0.000 2.370 197 K HA 0.420 4.740 4.320 -0.000 0.000 0.194 197 K C -0.036 176.686 176.600 0.204 0.000 1.070 197 K CA 0.362 56.699 56.287 0.082 0.000 0.998 197 K CB 0.323 32.844 32.500 0.035 0.000 0.911 197 K HN 0.401 nan 8.250 nan 0.000 0.533 198 L N 1.867 123.203 121.223 0.188 0.000 2.350 198 L HA 0.422 4.762 4.340 -0.000 0.000 0.260 198 L C -2.407 174.693 176.870 0.384 0.000 1.015 198 L CA -2.210 52.748 54.840 0.197 0.000 0.821 198 L CB 2.471 44.560 42.059 0.050 0.000 1.370 198 L HN -0.144 nan 8.230 nan 0.000 0.416 199 P HA 0.152 nan 4.420 nan 0.000 0.279 199 P C -0.174 177.101 177.300 -0.042 0.000 1.282 199 P CA -0.326 62.900 63.100 0.210 0.000 0.788 199 P CB 0.887 32.630 31.700 0.072 0.000 1.139 200 E N -0.154 119.709 120.200 -0.561 0.000 2.085 200 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 200 E C 0.355 176.707 176.600 -0.414 0.000 0.994 200 E CA 1.260 57.069 56.400 -0.986 0.000 0.801 200 E CB -0.087 29.033 29.700 -0.966 0.000 0.743 200 E HN 0.376 nan 8.360 nan 0.000 0.453 201 R N 0.622 120.976 120.500 -0.244 0.000 2.338 201 R HA 0.361 4.701 4.340 -0.000 0.000 0.317 201 R C -0.464 175.766 176.300 -0.117 0.000 0.968 201 R CA -0.475 55.543 56.100 -0.137 0.000 0.849 201 R CB 1.913 32.147 30.300 -0.111 0.000 1.128 201 R HN -0.066 nan 8.270 nan 0.000 0.448 202 V N -1.378 118.468 119.914 -0.113 0.000 3.167 202 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 202 V C -0.859 175.112 176.094 -0.205 0.000 1.207 202 V CA -1.166 61.015 62.300 -0.198 0.000 1.059 202 V CB 2.462 34.096 31.823 -0.315 0.000 1.079 202 V HN 0.617 nan 8.190 nan 0.000 0.446 203 K N 0.662 120.873 120.400 -0.315 0.000 2.371 203 K HA 0.685 5.005 4.320 -0.000 0.000 0.251 203 K C -1.923 174.363 176.600 -0.523 0.000 0.934 203 K CA -0.323 55.812 56.287 -0.254 0.000 0.798 203 K CB 2.370 34.760 32.500 -0.183 0.000 1.204 203 K HN 0.597 nan 8.250 nan 0.000 0.427 204 F N 0.244 119.999 119.950 -0.324 0.000 2.470 204 F HA 0.693 5.220 4.527 -0.000 0.000 0.329 204 F C 0.940 176.396 175.800 -0.573 0.000 1.072 204 F CA -0.008 57.690 58.000 -0.504 0.000 0.989 204 F CB 2.207 41.047 39.000 -0.266 0.000 1.193 204 F HN 0.675 nan 8.300 nan 0.000 0.481 205 G N 0.822 109.031 108.800 -0.985 0.000 2.340 205 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 205 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 205 G C -2.189 171.909 174.900 -1.337 0.000 1.291 205 G CA -0.835 43.618 45.100 -1.077 0.000 0.841 205 G HN 0.293 nan 8.290 nan 0.000 0.500 206 F N -0.076 119.622 119.950 -0.419 0.000 2.598 206 F HA 0.883 5.410 4.527 0.000 0.000 0.327 206 F C 0.614 176.467 175.800 0.088 0.000 1.057 206 F CA -0.723 57.175 58.000 -0.170 0.000 0.957 206 F CB 2.590 41.395 39.000 -0.325 0.000 1.278 206 F HN 0.590 nan 8.300 nan 0.000 0.484 207 S N 0.590 116.420 115.700 0.217 0.000 2.537 207 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 207 S C -1.655 172.866 174.600 -0.131 0.000 1.142 207 S CA -0.257 57.940 58.200 -0.005 0.000 0.870 207 S CB 1.439 64.504 63.200 -0.225 0.000 1.112 207 S HN 1.193 nan 8.310 nan 0.000 0.466 208 A N 1.879 124.566 122.820 -0.222 0.000 2.606 208 A HA 0.953 5.273 4.320 -0.000 0.000 0.293 208 A C -0.584 176.786 177.584 -0.357 0.000 1.082 208 A CA -0.216 51.583 52.037 -0.398 0.000 0.685 208 A CB 1.416 20.034 19.000 -0.637 0.000 1.284 208 A HN 1.892 nan 8.150 nan 0.000 0.408 209 S N -0.614 114.859 115.700 -0.379 0.000 2.625 209 S HA 0.943 5.413 4.470 -0.000 0.000 0.271 209 S C -0.165 174.374 174.600 -0.101 0.000 1.161 209 S CA -0.169 57.909 58.200 -0.203 0.000 0.820 209 S CB 1.246 64.352 63.200 -0.157 0.000 1.137 209 S HN 2.304 nan 8.310 nan 0.000 0.470 210 G N -0.055 108.711 108.800 -0.056 0.000 2.866 210 G HA2 0.772 4.732 3.960 -0.000 0.000 0.289 210 G HA3 0.772 4.732 3.960 -0.000 0.000 0.289 210 G C -0.474 174.395 174.900 -0.052 0.000 1.396 210 G CA -0.155 44.930 45.100 -0.025 0.000 0.848 210 G HN 1.492 nan 8.290 nan 0.000 0.515 211 S N -1.432 114.232 115.700 -0.059 0.000 3.379 211 S HA 0.508 4.978 4.470 -0.000 0.000 0.273 211 S C 1.323 175.899 174.600 -0.040 0.000 1.027 211 S CA -0.228 57.940 58.200 -0.054 0.000 1.098 211 S CB 0.545 63.701 63.200 -0.073 0.000 1.317 211 S HN 0.626 nan 8.310 nan 0.000 0.715 212 L N 0.315 121.530 121.223 -0.014 0.000 2.084 212 L HA 0.318 4.658 4.340 -0.000 0.000 0.202 212 L C 2.194 179.123 176.870 0.098 0.000 1.074 212 L CA 1.586 56.441 54.840 0.025 0.000 0.757 212 L CB -0.848 41.228 42.059 0.028 0.000 0.918 212 L HN 0.869 nan 8.230 nan 0.000 0.444 213 G N -1.129 107.728 108.800 0.095 0.000 2.838 213 G HA2 0.109 4.069 3.960 -0.000 0.000 0.210 213 G HA3 0.109 4.069 3.960 -0.000 0.000 0.210 213 G C 0.635 175.656 174.900 0.203 0.000 1.153 213 G CA 0.422 45.631 45.100 0.183 0.000 0.778 213 G HN 0.447 nan 8.290 nan 0.000 0.539 214 G N 0.315 109.148 108.800 0.054 0.000 2.384 214 G HA2 0.648 4.608 3.960 -0.000 0.000 0.316 214 G HA3 0.648 4.608 3.960 -0.000 0.000 0.316 214 G C -0.604 174.287 174.900 -0.016 0.000 1.160 214 G CA -0.668 44.441 45.100 0.015 0.000 0.936 214 G HN 0.256 nan 8.290 nan 0.000 0.455 215 R N 1.232 121.726 120.500 -0.011 0.000 2.680 215 R HA 0.583 4.923 4.340 -0.000 0.000 0.269 215 R C -0.908 175.358 176.300 -0.056 0.000 1.026 215 R CA -0.907 55.133 56.100 -0.099 0.000 0.889 215 R CB 2.438 32.510 30.300 -0.381 0.000 1.241 215 R HN 0.782 nan 8.270 nan 0.000 0.463 216 Q N 1.314 121.052 119.800 -0.103 0.000 2.756 216 Q HA 0.397 4.737 4.340 -0.000 0.000 0.295 216 Q C -1.362 174.459 176.000 -0.298 0.000 0.903 216 Q CA -0.947 54.752 55.803 -0.173 0.000 0.768 216 Q CB 1.198 29.820 28.738 -0.194 0.000 1.472 216 Q HN 0.504 nan 8.270 nan 0.000 0.416 217 I N 2.028 122.456 120.570 -0.238 0.000 2.416 217 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 217 I C -0.747 175.207 176.117 -0.272 0.000 1.051 217 I CA -0.292 60.904 61.300 -0.173 0.000 1.375 217 I CB 0.281 38.241 38.000 -0.067 0.000 1.407 217 I HN 0.506 nan 8.210 nan 0.000 0.516 218 H N 6.680 125.752 119.070 0.002 0.000 2.638 218 H HA 0.576 5.132 4.556 0.000 0.000 0.317 218 H C -0.805 174.514 175.328 -0.014 0.000 1.006 218 H CA -0.449 55.596 56.048 -0.005 0.000 1.222 218 H CB 1.076 30.814 29.762 -0.039 0.000 1.419 218 H HN 0.392 nan 8.280 nan 0.000 0.489 219 L N 3.935 125.225 121.223 0.111 0.000 2.346 219 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 219 L C -0.698 176.199 176.870 0.045 0.000 1.007 219 L CA -0.998 53.882 54.840 0.066 0.000 0.818 219 L CB 1.913 44.018 42.059 0.076 0.000 1.284 219 L HN 0.505 nan 8.230 nan 0.000 0.424 220 I N 2.405 122.950 120.570 -0.041 0.000 2.389 220 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 220 I C 0.645 176.825 176.117 0.106 0.000 0.999 220 I CA -0.178 61.049 61.300 -0.121 0.000 1.129 220 I CB 1.691 39.406 38.000 -0.475 0.000 1.288 220 I HN 0.703 nan 8.210 nan 0.000 0.444 221 R N 2.923 123.546 120.500 0.205 0.000 2.195 221 R HA 0.188 4.528 4.340 -0.000 0.000 0.197 221 R C 0.187 176.722 176.300 0.391 0.000 0.990 221 R CA 0.345 56.614 56.100 0.281 0.000 1.048 221 R CB 0.407 30.805 30.300 0.163 0.000 0.997 221 R HN 0.764 nan 8.270 nan 0.000 0.502 222 S N -1.482 114.475 115.700 0.428 0.000 2.588 222 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 222 S C -2.102 172.914 174.600 0.692 0.000 1.157 222 S CA -0.992 57.471 58.200 0.439 0.000 0.824 222 S CB 2.111 65.464 63.200 0.255 0.000 1.126 222 S HN 0.252 nan 8.310 nan 0.000 0.464 223 W N 1.811 123.399 121.300 0.479 0.000 4.020 223 W HA 0.616 5.276 4.660 0.000 0.000 0.293 223 W C -1.511 175.279 176.519 0.451 0.000 1.236 223 W CA -0.327 57.378 57.345 0.600 0.000 1.265 223 W CB 1.253 31.249 29.460 0.893 0.000 1.248 223 W HN 1.245 nan 8.180 nan 0.000 0.501 224 S N 4.445 120.327 115.700 0.304 0.000 2.542 224 S HA 0.913 5.383 4.470 -0.000 0.000 0.293 224 S C -1.470 172.927 174.600 -0.338 0.000 1.089 224 S CA -0.631 57.480 58.200 -0.148 0.000 0.961 224 S CB 2.830 65.992 63.200 -0.064 0.000 1.062 224 S HN 0.706 nan 8.310 nan 0.000 0.483 225 F N 0.390 119.732 119.950 -1.013 0.000 2.628 225 F HA 0.661 5.188 4.527 -0.000 0.000 0.309 225 F C -1.484 173.837 175.800 -0.798 0.000 1.108 225 F CA 0.018 57.422 58.000 -0.994 0.000 0.971 225 F CB 2.004 39.970 39.000 -1.724 0.000 1.279 225 F HN 0.765 nan 8.300 nan 0.000 0.441 226 T N 3.300 117.238 114.554 -1.026 0.000 3.071 226 T HA 0.582 4.932 4.350 -0.000 0.000 0.311 226 T C -1.426 172.836 174.700 -0.729 0.000 1.042 226 T CA -0.810 60.901 62.100 -0.647 0.000 1.028 226 T CB 1.506 70.166 68.868 -0.348 0.000 1.068 226 T HN 0.713 nan 8.240 nan 0.000 0.451 227 S N 1.586 117.038 115.700 -0.412 0.000 2.536 227 S HA 0.869 5.339 4.470 -0.000 0.000 0.287 227 S C -0.896 173.699 174.600 -0.008 0.000 1.101 227 S CA -0.782 57.326 58.200 -0.152 0.000 0.950 227 S CB 2.074 65.284 63.200 0.015 0.000 1.056 227 S HN 0.522 nan 8.310 nan 0.000 0.481 228 T N 2.844 117.427 114.554 0.048 0.000 2.937 228 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 228 T C -1.353 173.403 174.700 0.093 0.000 0.991 228 T CA -0.437 61.695 62.100 0.053 0.000 0.990 228 T CB 1.163 70.041 68.868 0.017 0.000 0.991 228 T HN 0.693 nan 8.240 nan 0.000 0.440 229 L N 4.684 125.966 121.223 0.098 0.000 2.313 229 L HA 0.609 4.949 4.340 -0.000 0.000 0.283 229 L C -0.783 176.137 176.870 0.083 0.000 1.013 229 L CA -0.809 54.099 54.840 0.113 0.000 0.816 229 L CB 0.739 42.876 42.059 0.130 0.000 1.236 229 L HN 0.512 nan 8.230 nan 0.000 0.419 230 I N 4.442 125.061 120.570 0.081 0.000 2.421 230 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 230 I C 0.470 176.626 176.117 0.064 0.000 1.089 230 I CA 0.114 61.450 61.300 0.061 0.000 1.354 230 I CB 0.510 38.542 38.000 0.054 0.000 1.413 230 I HN 0.703 nan 8.210 nan 0.000 0.513 231 T N 1.984 116.569 114.554 0.052 0.000 3.471 231 T HA 0.474 4.824 4.350 -0.000 0.000 0.355 231 T C 0.259 174.983 174.700 0.040 0.000 1.775 231 T CA -0.557 61.572 62.100 0.049 0.000 1.305 231 T CB 0.471 69.364 68.868 0.042 0.000 1.171 231 T HN 0.702 nan 8.240 nan 0.000 0.776 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.120 62.100 0.034 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658