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 2tep_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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 E N 0.796 121.015 120.200 0.032 0.000 2.102 2 E HA 0.578 4.928 4.350 -0.000 0.000 0.263 2 E C -0.919 175.703 176.600 0.037 0.000 0.894 2 E CA -0.137 56.285 56.400 0.037 0.000 0.746 2 E CB 1.009 30.739 29.700 0.050 0.000 1.129 2 E HN 0.592 nan 8.360 nan 0.000 0.416 3 T N 2.329 116.897 114.554 0.023 0.000 2.885 3 T HA 0.497 4.846 4.350 -0.000 0.000 0.285 3 T C -0.828 173.883 174.700 0.018 0.000 1.019 3 T CA -0.576 61.527 62.100 0.006 0.000 1.010 3 T CB 1.665 70.520 68.868 -0.021 0.000 1.022 3 T HN 0.168 nan 8.240 nan 0.000 0.466 4 V N 2.747 122.668 119.914 0.012 0.000 2.638 4 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 4 V C -0.522 175.556 176.094 -0.027 0.000 1.052 4 V CA -0.760 61.575 62.300 0.057 0.000 0.885 4 V CB 1.851 33.770 31.823 0.159 0.000 0.999 4 V HN 1.113 nan 8.190 nan 0.000 0.424 5 S N 4.216 119.894 115.700 -0.036 0.000 2.550 5 S HA 0.951 5.421 4.470 -0.000 0.000 0.270 5 S C -1.141 173.393 174.600 -0.111 0.000 1.145 5 S CA -0.744 57.337 58.200 -0.199 0.000 0.852 5 S CB 2.362 65.424 63.200 -0.229 0.000 1.119 5 S HN 1.194 nan 8.310 nan 0.000 0.465 6 F N -0.845 118.925 119.950 -0.300 0.000 2.711 6 F HA 0.859 5.386 4.527 -0.000 0.000 0.313 6 F C -1.262 174.248 175.800 -0.484 0.000 1.141 6 F CA -0.916 56.822 58.000 -0.438 0.000 0.941 6 F CB 1.328 39.971 39.000 -0.594 0.000 1.349 6 F HN 0.692 nan 8.300 nan 0.000 0.464 7 N N 0.938 119.436 118.700 -0.337 0.000 2.549 7 N HA 0.393 5.133 4.740 -0.000 0.000 0.290 7 N C -2.377 172.907 175.510 -0.376 0.000 1.122 7 N CA -0.609 52.270 53.050 -0.285 0.000 0.885 7 N CB 0.975 39.351 38.487 -0.185 0.000 1.455 7 N HN 0.601 nan 8.380 nan 0.000 0.521 8 F N 2.509 122.469 119.950 0.016 0.000 2.332 8 F HA 0.459 4.986 4.527 0.000 0.000 0.368 8 F C 1.518 177.185 175.800 -0.222 0.000 1.110 8 F CA -0.778 57.099 58.000 -0.206 0.000 1.087 8 F CB 1.147 39.877 39.000 -0.451 0.000 1.235 8 F HN 0.405 nan 8.300 nan 0.000 0.470 9 N N 1.070 119.753 118.700 -0.027 0.000 2.373 9 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 9 N C -0.181 175.315 175.510 -0.023 0.000 1.082 9 N CA 0.365 53.415 53.050 0.000 0.000 0.885 9 N CB 0.483 38.973 38.487 0.005 0.000 0.977 9 N HN 0.570 nan 8.380 nan 0.000 0.462 10 S N -0.948 114.666 115.700 -0.143 0.000 2.578 10 S HA 0.572 5.042 4.470 -0.000 0.000 0.272 10 S C -1.182 173.256 174.600 -0.271 0.000 1.145 10 S CA -0.920 57.234 58.200 -0.077 0.000 0.835 10 S CB 1.047 64.266 63.200 0.033 0.000 1.104 10 S HN -0.060 nan 8.310 nan 0.000 0.458 11 F N 1.231 121.276 119.950 0.158 0.000 2.572 11 F HA 0.891 5.418 4.527 -0.000 0.000 0.342 11 F C 0.763 176.645 175.800 0.137 0.000 1.064 11 F CA -0.129 57.957 58.000 0.144 0.000 1.008 11 F CB 2.167 41.231 39.000 0.108 0.000 1.303 11 F HN 0.999 nan 8.300 nan 0.000 0.492 12 S N -1.078 114.829 115.700 0.345 0.000 2.537 12 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 12 S C -1.377 173.359 174.600 0.226 0.000 1.148 12 S CA -1.189 57.142 58.200 0.219 0.000 0.868 12 S CB 1.386 64.680 63.200 0.158 0.000 1.115 12 S HN 0.602 nan 8.310 nan 0.000 0.461 13 E N 0.494 120.756 120.200 0.104 0.000 2.408 13 E HA 0.426 4.776 4.350 -0.000 0.000 0.259 13 E C 1.161 177.827 176.600 0.111 0.000 1.110 13 E CA 0.487 56.914 56.400 0.046 0.000 0.929 13 E CB 0.090 29.752 29.700 -0.062 0.000 0.971 13 E HN 1.401 nan 8.360 nan 0.000 0.438 14 G N 2.199 111.074 108.800 0.125 0.000 2.203 14 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 14 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 14 G C -0.014 174.959 174.900 0.121 0.000 1.012 14 G CA 0.727 45.893 45.100 0.110 0.000 0.749 14 G HN 0.669 nan 8.290 nan 0.000 0.512 15 N N 0.706 119.511 118.700 0.175 0.000 2.420 15 N HA 0.368 5.108 4.740 -0.000 0.000 0.249 15 N C -0.374 175.181 175.510 0.075 0.000 1.033 15 N CA -1.627 51.503 53.050 0.134 0.000 0.944 15 N CB 1.198 39.795 38.487 0.183 0.000 1.113 15 N HN -0.008 nan 8.380 nan 0.000 0.502 16 P HA -0.166 nan 4.420 nan 0.000 0.223 16 P C 0.532 177.777 177.300 -0.090 0.000 1.140 16 P CA 0.817 63.905 63.100 -0.019 0.000 0.783 16 P CB 0.177 31.868 31.700 -0.016 0.000 0.759 17 A N -1.138 121.639 122.820 -0.072 0.000 2.251 17 A HA 0.223 4.543 4.320 -0.000 0.000 0.209 17 A C 1.129 178.536 177.584 -0.295 0.000 1.187 17 A CA 0.162 52.087 52.037 -0.187 0.000 0.823 17 A CB -0.341 18.690 19.000 0.052 0.000 0.846 17 A HN 0.177 nan 8.150 nan 0.000 0.486 18 I N -0.192 120.225 120.570 -0.256 0.000 2.647 18 I HA 0.237 4.406 4.170 -0.000 0.000 0.295 18 I C -0.900 174.929 176.117 -0.480 0.000 1.078 18 I CA -0.608 60.437 61.300 -0.426 0.000 1.048 18 I CB 2.273 39.924 38.000 -0.582 0.000 1.239 18 I HN 0.115 nan 8.210 nan 0.000 0.421 19 N N 4.836 123.249 118.700 -0.479 0.000 2.417 19 N HA 0.495 5.235 4.740 -0.000 0.000 0.274 19 N C -1.535 173.735 175.510 -0.399 0.000 0.987 19 N CA -0.541 52.318 53.050 -0.318 0.000 0.912 19 N CB 1.483 39.857 38.487 -0.188 0.000 1.177 19 N HN 0.246 nan 8.380 nan 0.000 0.490 20 F N 1.542 121.463 119.950 -0.050 0.000 2.415 20 F HA 0.341 4.868 4.527 -0.000 0.000 0.348 20 F C 0.466 176.241 175.800 -0.043 0.000 1.119 20 F CA -0.485 57.484 58.000 -0.051 0.000 1.069 20 F CB 1.412 40.382 39.000 -0.049 0.000 1.124 20 F HN 0.191 nan 8.300 nan 0.000 0.472 21 Q N 1.727 121.600 119.800 0.121 0.000 2.337 21 Q HA 0.598 4.938 4.340 -0.000 0.000 0.270 21 Q C 0.348 176.370 176.000 0.036 0.000 1.043 21 Q CA -0.442 55.393 55.803 0.053 0.000 0.794 21 Q CB 2.464 31.212 28.738 0.018 0.000 1.281 21 Q HN 0.940 nan 8.270 nan 0.000 0.446 22 G N 2.417 111.225 108.800 0.013 0.000 2.512 22 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 22 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 22 G C -0.335 174.561 174.900 -0.007 0.000 1.199 22 G CA -0.090 45.006 45.100 -0.007 0.000 0.941 22 G HN 0.729 nan 8.290 nan 0.000 0.569 23 D N 1.051 121.440 120.400 -0.019 0.000 2.400 23 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 23 D C 1.169 177.453 176.300 -0.026 0.000 1.184 23 D CA 0.349 54.333 54.000 -0.026 0.000 0.853 23 D CB -0.069 40.712 40.800 -0.031 0.000 0.944 23 D HN 0.411 nan 8.370 nan 0.000 0.501 24 V N 0.498 120.406 119.914 -0.009 0.000 2.715 24 V HA 0.208 4.328 4.120 -0.000 0.000 0.299 24 V C 0.845 176.875 176.094 -0.107 0.000 1.054 24 V CA 0.198 62.492 62.300 -0.009 0.000 1.077 24 V CB 1.489 33.389 31.823 0.128 0.000 0.972 24 V HN 0.084 nan 8.190 nan 0.000 0.484 25 T N 3.568 118.048 114.554 -0.123 0.000 3.032 25 T HA 0.491 4.841 4.350 -0.000 0.000 0.312 25 T C -1.085 173.523 174.700 -0.154 0.000 1.078 25 T CA -0.395 61.603 62.100 -0.171 0.000 1.028 25 T CB 1.461 70.268 68.868 -0.102 0.000 1.091 25 T HN 0.370 nan 8.240 nan 0.000 0.457 26 V N 6.650 126.442 119.914 -0.203 0.000 2.406 26 V HA 0.420 4.540 4.120 -0.000 0.000 0.272 26 V C 0.576 176.649 176.094 -0.036 0.000 1.043 26 V CA -0.635 61.612 62.300 -0.089 0.000 0.915 26 V CB 0.867 32.644 31.823 -0.077 0.000 0.988 26 V HN 0.772 nan 8.190 nan 0.000 0.466 27 L N 3.817 125.046 121.223 0.009 0.000 2.466 27 L HA 0.220 4.560 4.340 -0.000 0.000 0.257 27 L C 1.890 178.780 176.870 0.034 0.000 1.189 27 L CA 0.018 54.868 54.840 0.017 0.000 0.813 27 L CB 1.248 43.323 42.059 0.026 0.000 1.118 27 L HN 0.850 nan 8.230 nan 0.000 0.471 28 S N 0.206 115.922 115.700 0.025 0.000 2.440 28 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 28 S C 1.186 175.813 174.600 0.043 0.000 1.010 28 S CA 1.247 59.465 58.200 0.030 0.000 0.972 28 S CB -0.503 62.709 63.200 0.020 0.000 0.774 28 S HN 0.867 nan 8.310 nan 0.000 0.501 29 N N 1.214 119.945 118.700 0.051 0.000 2.383 29 N HA 0.208 4.947 4.740 -0.000 0.000 0.192 29 N C 1.205 176.767 175.510 0.087 0.000 1.141 29 N CA 0.662 53.747 53.050 0.060 0.000 0.851 29 N CB -0.542 37.977 38.487 0.053 0.000 0.976 29 N HN 0.664 nan 8.380 nan 0.000 0.465 30 G N -0.314 108.551 108.800 0.108 0.000 2.143 30 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.249 30 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.249 30 G C -0.479 174.577 174.900 0.260 0.000 0.981 30 G CA -0.029 45.171 45.100 0.168 0.000 0.665 30 G HN 0.559 nan 8.290 nan 0.000 0.528 31 N N -0.570 118.243 118.700 0.188 0.000 2.495 31 N HA 0.646 5.386 4.740 -0.000 0.000 0.280 31 N C -0.081 175.498 175.510 0.115 0.000 1.168 31 N CA -0.650 52.512 53.050 0.186 0.000 0.978 31 N CB 1.073 39.626 38.487 0.111 0.000 1.191 31 N HN 0.139 nan 8.380 nan 0.000 0.497 32 I N 1.457 122.036 120.570 0.015 0.000 2.354 32 I HA 0.120 4.289 4.170 -0.000 0.000 0.292 32 I C -0.201 175.887 176.117 -0.049 0.000 0.989 32 I CA -0.361 60.893 61.300 -0.075 0.000 1.188 32 I CB 1.574 39.396 38.000 -0.296 0.000 1.342 32 I HN 0.415 nan 8.210 nan 0.000 0.457 33 Q N 6.117 125.901 119.800 -0.026 0.000 2.368 33 Q HA 0.335 4.675 4.340 -0.000 0.000 0.256 33 Q C 0.237 176.233 176.000 -0.007 0.000 0.980 33 Q CA -0.459 55.341 55.803 -0.005 0.000 0.887 33 Q CB 1.400 30.135 28.738 -0.006 0.000 1.221 33 Q HN 0.737 nan 8.270 nan 0.000 0.458 34 L N 2.199 123.429 121.223 0.011 0.000 2.156 34 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 34 L C 1.009 177.884 176.870 0.008 0.000 1.095 34 L CA 0.858 55.698 54.840 -0.000 0.000 0.770 34 L CB -0.111 41.928 42.059 -0.034 0.000 0.914 34 L HN 0.630 nan 8.230 nan 0.000 0.439 35 T N -3.898 110.685 114.554 0.049 0.000 2.924 35 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 35 T C -0.355 174.346 174.700 0.002 0.000 1.045 35 T CA -0.821 61.299 62.100 0.033 0.000 1.015 35 T CB 2.093 71.019 68.868 0.095 0.000 1.103 35 T HN -0.118 nan 8.240 nan 0.000 0.496 36 N N 1.962 120.647 118.700 -0.025 0.000 2.420 36 N HA 0.112 4.852 4.740 -0.000 0.000 0.249 36 N C 0.786 176.253 175.510 -0.071 0.000 1.033 36 N CA -0.681 52.343 53.050 -0.043 0.000 0.944 36 N CB 0.645 39.106 38.487 -0.044 0.000 1.113 36 N HN 0.459 nan 8.380 nan 0.000 0.502 37 L N 2.920 124.095 121.223 -0.080 0.000 2.450 37 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 37 L C 1.211 177.982 176.870 -0.164 0.000 1.149 37 L CA 0.976 55.734 54.840 -0.136 0.000 0.816 37 L CB -0.861 41.137 42.059 -0.101 0.000 0.932 37 L HN 0.583 nan 8.230 nan 0.000 0.449 38 N N -0.400 118.242 118.700 -0.097 0.000 2.205 38 N HA 0.040 4.779 4.740 -0.000 0.000 0.201 38 N C 0.287 175.758 175.510 -0.065 0.000 1.128 38 N CA 0.089 53.098 53.050 -0.069 0.000 0.867 38 N CB 1.081 39.551 38.487 -0.028 0.000 0.996 38 N HN 0.334 nan 8.380 nan 0.000 0.503 39 K N 1.286 121.638 120.400 -0.080 0.000 2.185 39 K HA 0.361 4.681 4.320 -0.000 0.000 0.269 39 K C -0.310 176.248 176.600 -0.070 0.000 0.987 39 K CA -0.505 55.746 56.287 -0.061 0.000 0.865 39 K CB 2.693 35.163 32.500 -0.050 0.000 1.090 39 K HN -0.252 nan 8.250 nan 0.000 0.450 40 V N 3.525 123.412 119.914 -0.046 0.000 2.715 40 V HA -0.060 4.060 4.120 -0.000 0.000 0.299 40 V C 0.430 176.499 176.094 -0.041 0.000 1.054 40 V CA 0.073 62.350 62.300 -0.039 0.000 1.077 40 V CB 0.174 31.987 31.823 -0.016 0.000 0.972 40 V HN 0.932 nan 8.190 nan 0.000 0.484 41 N N 2.071 120.745 118.700 -0.043 0.000 2.699 41 N HA -0.179 4.560 4.740 -0.000 0.000 0.256 41 N C 0.134 175.616 175.510 -0.046 0.000 0.993 41 N CA 0.501 53.526 53.050 -0.042 0.000 0.759 41 N CB -0.372 38.096 38.487 -0.032 0.000 0.906 41 N HN 0.675 nan 8.380 nan 0.000 0.541 42 S N 0.266 115.935 115.700 -0.051 0.000 2.549 42 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 42 S C 0.041 174.610 174.600 -0.052 0.000 1.321 42 S CA -0.382 57.788 58.200 -0.049 0.000 1.054 42 S CB 0.799 63.969 63.200 -0.050 0.000 0.899 42 S HN 0.197 nan 8.310 nan 0.000 0.497 43 V N 3.371 123.253 119.914 -0.055 0.000 2.760 43 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 43 V C 0.378 176.437 176.094 -0.059 0.000 1.077 43 V CA -0.455 61.801 62.300 -0.072 0.000 0.910 43 V CB 1.994 33.765 31.823 -0.086 0.000 1.008 43 V HN 1.017 nan 8.190 nan 0.000 0.424 44 G N 3.802 112.563 108.800 -0.065 0.000 2.701 44 G HA2 0.792 4.752 3.960 -0.000 0.000 0.300 44 G HA3 0.792 4.752 3.960 -0.000 0.000 0.300 44 G C -1.369 173.511 174.900 -0.032 0.000 1.410 44 G CA -0.768 44.311 45.100 -0.035 0.000 1.014 44 G HN 0.567 nan 8.290 nan 0.000 0.509 45 R N 0.257 120.760 120.500 0.006 0.000 2.698 45 R HA 0.712 5.051 4.340 -0.000 0.000 0.275 45 R C -1.887 174.433 176.300 0.032 0.000 1.001 45 R CA -0.947 55.176 56.100 0.038 0.000 0.896 45 R CB 2.913 33.250 30.300 0.060 0.000 1.218 45 R HN 0.449 nan 8.270 nan 0.000 0.462 46 V N 4.650 124.559 119.914 -0.008 0.000 2.569 46 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 46 V C -1.255 174.746 176.094 -0.154 0.000 1.044 46 V CA -0.599 61.629 62.300 -0.120 0.000 0.874 46 V CB 1.710 33.438 31.823 -0.159 0.000 1.002 46 V HN 0.577 nan 8.190 nan 0.000 0.424 47 L N 5.502 126.612 121.223 -0.189 0.000 2.319 47 L HA 0.569 4.909 4.340 -0.000 0.000 0.267 47 L C -1.010 175.826 176.870 -0.056 0.000 1.011 47 L CA -1.056 53.699 54.840 -0.142 0.000 0.818 47 L CB 1.985 43.953 42.059 -0.151 0.000 1.316 47 L HN 0.687 nan 8.230 nan 0.000 0.432 48 Y N 0.652 120.926 120.300 -0.044 0.000 2.377 48 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 48 Y C 0.956 176.764 175.900 -0.152 0.000 1.108 48 Y CA -0.047 57.970 58.100 -0.138 0.000 1.308 48 Y CB 1.655 39.976 38.460 -0.232 0.000 1.216 48 Y HN 0.693 nan 8.280 nan 0.000 0.518 49 A N 6.640 129.049 122.820 -0.686 0.000 1.902 49 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 49 A C 1.233 178.564 177.584 -0.422 0.000 1.181 49 A CA 1.179 52.920 52.037 -0.493 0.000 0.623 49 A CB -0.521 18.225 19.000 -0.424 0.000 0.818 49 A HN 0.812 nan 8.150 nan 0.000 0.443 50 M N 1.963 121.185 119.600 -0.631 0.000 2.162 50 M HA 0.272 4.752 4.480 -0.000 0.000 0.356 50 M C -2.522 173.791 176.300 0.022 0.000 1.303 50 M CA -2.305 52.864 55.300 -0.217 0.000 1.116 50 M CB 1.178 33.716 32.600 -0.103 0.000 1.632 50 M HN 0.009 nan 8.290 nan 0.000 0.469 51 P HA 0.140 nan 4.420 nan 0.000 0.276 51 P C -1.170 176.199 177.300 0.114 0.000 1.230 51 P CA -0.278 62.855 63.100 0.054 0.000 0.776 51 P CB 0.794 32.489 31.700 -0.007 0.000 0.888 52 V N 4.331 124.348 119.914 0.171 0.000 2.532 52 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 52 V C 1.056 177.232 176.094 0.137 0.000 1.041 52 V CA -0.741 61.685 62.300 0.210 0.000 0.926 52 V CB 1.335 33.370 31.823 0.354 0.000 0.992 52 V HN 0.527 nan 8.190 nan 0.000 0.457 53 R N 4.118 124.681 120.500 0.105 0.000 2.235 53 R HA 0.315 4.655 4.340 -0.000 0.000 0.338 53 R C 0.952 177.315 176.300 0.105 0.000 1.087 53 R CA -0.274 55.844 56.100 0.030 0.000 0.948 53 R CB 0.304 30.605 30.300 0.002 0.000 1.099 53 R HN 0.877 nan 8.270 nan 0.000 0.483 54 I N 2.443 123.087 120.570 0.124 0.000 2.617 54 I HA 0.185 4.355 4.170 -0.000 0.000 0.256 54 I C 0.255 176.595 176.117 0.372 0.000 1.167 54 I CA -0.072 61.400 61.300 0.287 0.000 1.469 54 I CB -0.131 38.081 38.000 0.352 0.000 1.098 54 I HN 0.395 nan 8.210 nan 0.000 0.436 55 W N 0.668 122.042 121.300 0.123 0.000 3.137 55 W HA 0.656 5.315 4.660 -0.000 0.000 0.324 55 W C -1.496 175.071 176.519 0.080 0.000 1.253 55 W CA -1.271 56.137 57.345 0.106 0.000 1.183 55 W CB 0.880 30.403 29.460 0.104 0.000 1.424 55 W HN -0.215 nan 8.180 nan 0.000 0.566 56 S N 1.009 116.939 115.700 0.383 0.000 2.498 56 S HA 0.312 4.782 4.470 -0.000 0.000 0.317 56 S C 0.976 175.798 174.600 0.369 0.000 1.090 56 S CA 0.149 58.465 58.200 0.192 0.000 1.089 56 S CB 1.367 64.647 63.200 0.134 0.000 0.997 56 S HN 0.536 nan 8.310 nan 0.000 0.470 57 S N 4.604 120.450 115.700 0.243 0.000 2.423 57 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 57 S C 1.928 176.650 174.600 0.203 0.000 1.014 57 S CA 0.745 59.163 58.200 0.363 0.000 0.965 57 S CB -0.555 62.777 63.200 0.220 0.000 0.785 57 S HN 0.891 nan 8.310 nan 0.000 0.495 58 A N 2.228 125.125 122.820 0.129 0.000 1.897 58 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 58 A C 2.488 180.129 177.584 0.094 0.000 1.181 58 A CA 1.834 53.925 52.037 0.090 0.000 0.620 58 A CB -1.229 17.807 19.000 0.059 0.000 0.821 58 A HN 0.714 nan 8.150 nan 0.000 0.443 59 T N -4.737 109.884 114.554 0.111 0.000 3.037 59 T HA 0.406 4.756 4.350 -0.000 0.000 0.251 59 T C 1.447 176.214 174.700 0.111 0.000 1.079 59 T CA 1.076 63.234 62.100 0.097 0.000 1.067 59 T CB 0.178 69.100 68.868 0.090 0.000 0.948 59 T HN 1.655 nan 8.240 nan 0.000 0.496 60 G N 1.746 110.644 108.800 0.163 0.000 2.153 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 60 G C -0.165 174.817 174.900 0.137 0.000 0.994 60 G CA 0.066 45.253 45.100 0.146 0.000 0.698 60 G HN 0.677 nan 8.290 nan 0.000 0.521 61 N N -1.073 117.733 118.700 0.176 0.000 2.493 61 N HA 0.577 5.317 4.740 -0.000 0.000 0.275 61 N C -0.100 175.557 175.510 0.245 0.000 1.186 61 N CA -0.422 52.725 53.050 0.162 0.000 0.978 61 N CB 1.687 40.256 38.487 0.136 0.000 1.184 61 N HN 0.083 nan 8.380 nan 0.000 0.487 62 V N 0.641 120.683 119.914 0.213 0.000 2.769 62 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 62 V C 0.114 176.372 176.094 0.274 0.000 1.061 62 V CA -0.860 61.617 62.300 0.296 0.000 0.931 62 V CB 1.571 33.551 31.823 0.261 0.000 1.010 62 V HN 0.788 nan 8.190 nan 0.000 0.433 63 A N 2.298 125.323 122.820 0.342 0.000 2.246 63 A HA 0.814 5.133 4.320 -0.000 0.000 0.291 63 A C 0.174 177.975 177.584 0.362 0.000 1.103 63 A CA -0.258 51.962 52.037 0.305 0.000 0.844 63 A CB 0.900 20.092 19.000 0.321 0.000 1.136 63 A HN 0.729 nan 8.150 nan 0.000 0.500 64 S N -1.104 114.758 115.700 0.270 0.000 2.600 64 S HA 0.826 5.295 4.470 -0.000 0.000 0.300 64 S C -1.187 173.572 174.600 0.266 0.000 1.087 64 S CA -0.311 58.017 58.200 0.213 0.000 0.965 64 S CB 1.047 64.271 63.200 0.041 0.000 1.089 64 S HN 0.982 nan 8.310 nan 0.000 0.496 65 F N 1.019 121.041 119.950 0.121 0.000 2.619 65 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 65 F C -1.830 173.923 175.800 -0.077 0.000 1.097 65 F CA -1.310 56.643 58.000 -0.078 0.000 0.953 65 F CB 0.812 39.728 39.000 -0.139 0.000 1.287 65 F HN 0.385 nan 8.300 nan 0.000 0.446 66 L N 2.576 123.810 121.223 0.018 0.000 2.356 66 L HA 0.837 5.177 4.340 -0.000 0.000 0.277 66 L C -0.925 175.941 176.870 -0.007 0.000 0.996 66 L CA 0.090 54.934 54.840 0.006 0.000 0.822 66 L CB 1.830 43.842 42.059 -0.078 0.000 1.256 66 L HN 0.989 nan 8.230 nan 0.000 0.413 67 T N 3.022 117.682 114.554 0.177 0.000 2.933 67 T HA 0.657 5.007 4.350 -0.000 0.000 0.305 67 T C -1.532 173.302 174.700 0.224 0.000 1.092 67 T CA -0.349 61.904 62.100 0.255 0.000 1.008 67 T CB 1.325 70.548 68.868 0.592 0.000 1.102 67 T HN 0.673 nan 8.240 nan 0.000 0.469 68 S N 2.986 118.839 115.700 0.256 0.000 2.538 68 S HA 0.924 5.394 4.470 -0.000 0.000 0.288 68 S C -1.559 173.259 174.600 0.363 0.000 1.108 68 S CA -0.650 57.627 58.200 0.129 0.000 0.971 68 S CB 0.419 63.651 63.200 0.053 0.000 1.041 68 S HN 0.621 nan 8.310 nan 0.000 0.483 69 F N 0.812 120.894 119.950 0.220 0.000 2.678 69 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 69 F C -0.690 175.162 175.800 0.087 0.000 1.118 69 F CA -0.943 57.201 58.000 0.239 0.000 0.959 69 F CB 0.949 40.121 39.000 0.287 0.000 1.305 69 F HN 0.447 nan 8.300 nan 0.000 0.443 70 S N 1.692 117.562 115.700 0.283 0.000 2.542 70 S HA 0.936 5.406 4.470 -0.000 0.000 0.293 70 S C -1.177 173.497 174.600 0.124 0.000 1.089 70 S CA -0.563 57.666 58.200 0.048 0.000 0.961 70 S CB 2.088 65.280 63.200 -0.014 0.000 1.062 70 S HN 1.293 nan 8.310 nan 0.000 0.483 71 F N -1.079 118.878 119.950 0.012 0.000 2.692 71 F HA 0.875 5.401 4.527 -0.000 0.000 0.320 71 F C -0.832 174.971 175.800 0.005 0.000 1.123 71 F CA -0.996 56.987 58.000 -0.029 0.000 0.961 71 F CB 1.322 40.266 39.000 -0.094 0.000 1.383 71 F HN 0.780 nan 8.300 nan 0.000 0.483 72 E N 1.568 121.952 120.200 0.306 0.000 2.311 72 E HA 0.461 4.811 4.350 -0.000 0.000 0.281 72 E C -2.034 174.708 176.600 0.238 0.000 0.905 72 E CA -0.761 55.756 56.400 0.196 0.000 0.778 72 E CB 2.060 31.808 29.700 0.080 0.000 1.240 72 E HN 0.821 nan 8.360 nan 0.000 0.410 73 M N 3.355 123.090 119.600 0.225 0.000 2.383 73 M HA 0.437 4.917 4.480 -0.000 0.000 0.325 73 M C -0.727 175.599 176.300 0.042 0.000 1.092 73 M CA -0.773 54.598 55.300 0.119 0.000 0.961 73 M CB 2.032 34.739 32.600 0.178 0.000 1.672 73 M HN 0.284 nan 8.290 nan 0.000 0.438 74 K N 1.546 121.933 120.400 -0.021 0.000 2.464 74 K HA 0.403 4.722 4.320 -0.000 0.000 0.253 74 K C -1.723 174.859 176.600 -0.031 0.000 0.933 74 K CA -0.581 55.697 56.287 -0.014 0.000 0.801 74 K CB 1.576 34.072 32.500 -0.007 0.000 1.271 74 K HN 0.423 nan 8.250 nan 0.000 0.430 75 D N 3.223 123.618 120.400 -0.007 0.000 2.304 75 D HA 0.260 4.900 4.640 -0.000 0.000 0.250 75 D C -0.050 176.261 176.300 0.018 0.000 1.107 75 D CA -0.013 53.991 54.000 0.007 0.000 0.885 75 D CB 0.615 41.427 40.800 0.020 0.000 1.192 75 D HN 0.548 nan 8.370 nan 0.000 0.436 76 I N -2.092 118.503 120.570 0.042 0.000 2.493 76 I HA 0.483 4.653 4.170 -0.000 0.000 0.298 76 I C 0.209 176.391 176.117 0.109 0.000 0.998 76 I CA -1.247 60.094 61.300 0.070 0.000 1.137 76 I CB 1.620 39.666 38.000 0.077 0.000 1.310 76 I HN -0.010 nan 8.210 nan 0.000 0.445 77 K N 3.695 124.145 120.400 0.084 0.000 2.494 77 K HA -0.058 4.262 4.320 -0.000 0.000 0.273 77 K C 0.291 176.909 176.600 0.031 0.000 0.970 77 K CA 1.112 57.428 56.287 0.049 0.000 0.963 77 K CB 0.195 32.709 32.500 0.024 0.000 0.913 77 K HN 0.935 nan 8.250 nan 0.000 0.502 78 D N -0.591 119.776 120.400 -0.056 0.000 2.463 78 D HA -0.275 4.365 4.640 -0.000 0.000 0.165 78 D C -0.437 175.714 176.300 -0.249 0.000 1.471 78 D CA 1.825 55.706 54.000 -0.199 0.000 1.333 78 D CB -0.919 39.670 40.800 -0.353 0.000 1.227 78 D HN 0.424 nan 8.370 nan 0.000 0.427 79 Y N 1.212 121.515 120.300 0.005 0.000 2.419 79 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 79 Y C 0.789 176.699 175.900 0.016 0.000 1.162 79 Y CA -0.888 57.215 58.100 0.006 0.000 1.174 79 Y CB 0.823 39.282 38.460 -0.002 0.000 1.228 79 Y HN -0.295 nan 8.280 nan 0.000 0.473 80 D N 3.662 124.184 120.400 0.202 0.000 2.390 80 D HA 0.149 4.789 4.640 -0.000 0.000 0.249 80 D C -2.504 173.880 176.300 0.139 0.000 1.144 80 D CA -1.692 52.400 54.000 0.154 0.000 0.880 80 D CB 0.866 41.764 40.800 0.162 0.000 1.182 80 D HN 0.172 nan 8.370 nan 0.000 0.451 81 P HA 0.206 nan 4.420 nan 0.000 0.263 81 P C -1.112 176.277 177.300 0.148 0.000 1.276 81 P CA 0.270 63.428 63.100 0.096 0.000 0.986 81 P CB 0.347 32.098 31.700 0.084 0.000 1.105 82 A N 2.863 125.756 122.820 0.121 0.000 2.587 82 A HA 0.458 4.778 4.320 -0.000 0.000 0.293 82 A C 0.083 177.783 177.584 0.193 0.000 1.087 82 A CA -0.466 51.667 52.037 0.159 0.000 0.692 82 A CB 1.263 20.285 19.000 0.036 0.000 1.291 82 A HN 0.286 nan 8.150 nan 0.000 0.407 83 D N -0.103 120.444 120.400 0.245 0.000 2.454 83 D HA 0.400 5.040 4.640 -0.000 0.000 0.214 83 D C 0.748 177.180 176.300 0.220 0.000 1.088 83 D CA 1.449 55.565 54.000 0.194 0.000 0.855 83 D CB 1.275 42.131 40.800 0.094 0.000 1.025 83 D HN 1.288 nan 8.370 nan 0.000 0.502 84 G N 0.805 109.768 108.800 0.273 0.000 2.355 84 G HA2 0.037 3.997 3.960 -0.000 0.000 0.619 84 G HA3 0.037 3.997 3.960 -0.000 0.000 0.619 84 G C -1.473 173.369 174.900 -0.098 0.000 1.337 84 G CA -0.940 44.274 45.100 0.190 0.000 0.993 84 G HN 0.034 nan 8.290 nan 0.000 0.599 85 I N 0.301 120.849 120.570 -0.037 0.000 2.562 85 I HA 0.748 4.918 4.170 -0.000 0.000 0.301 85 I C -0.008 176.150 176.117 0.069 0.000 1.003 85 I CA -1.040 60.193 61.300 -0.111 0.000 1.127 85 I CB 2.046 39.875 38.000 -0.284 0.000 1.304 85 I HN 0.616 nan 8.210 nan 0.000 0.446 86 I N 5.120 125.732 120.570 0.069 0.000 2.534 86 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 86 I C -1.578 174.679 176.117 0.232 0.000 1.077 86 I CA -0.653 60.725 61.300 0.130 0.000 1.051 86 I CB 1.760 39.737 38.000 -0.039 0.000 1.234 86 I HN 0.444 nan 8.210 nan 0.000 0.425 87 F N 10.073 130.083 119.950 0.101 0.000 2.404 87 F HA 0.571 5.098 4.527 -0.000 0.000 0.358 87 F C -1.140 174.630 175.800 -0.049 0.000 1.120 87 F CA -0.737 57.148 58.000 -0.190 0.000 1.144 87 F CB 0.492 39.431 39.000 -0.101 0.000 1.133 87 F HN 0.304 nan 8.300 nan 0.000 0.495 88 F N 5.405 124.872 119.950 -0.805 0.000 2.611 88 F HA 0.855 5.382 4.527 -0.000 0.000 0.324 88 F C -1.712 173.621 175.800 -0.777 0.000 1.061 88 F CA -1.984 55.631 58.000 -0.641 0.000 0.954 88 F CB 1.101 39.853 39.000 -0.414 0.000 1.301 88 F HN 0.194 nan 8.300 nan 0.000 0.482 89 I N 1.925 122.218 120.570 -0.462 0.000 2.466 89 I HA 0.794 4.963 4.170 -0.000 0.000 0.289 89 I C -0.475 175.486 176.117 -0.261 0.000 1.026 89 I CA -0.831 60.051 61.300 -0.696 0.000 1.078 89 I CB 1.567 39.117 38.000 -0.750 0.000 1.249 89 I HN 1.029 nan 8.210 nan 0.000 0.429 90 A N 6.630 129.283 122.820 -0.277 0.000 2.583 90 A HA 0.919 5.239 4.320 -0.000 0.000 0.289 90 A C -2.981 174.459 177.584 -0.240 0.000 1.151 90 A CA -1.774 50.167 52.037 -0.159 0.000 0.695 90 A CB 1.524 20.562 19.000 0.064 0.000 1.290 90 A HN 0.379 nan 8.150 nan 0.000 0.419 91 P HA 0.127 nan 4.420 nan 0.000 0.269 91 P C 0.525 177.752 177.300 -0.122 0.000 1.209 91 P CA 0.228 63.209 63.100 -0.200 0.000 0.776 91 P CB 0.505 32.087 31.700 -0.196 0.000 0.876 92 E N 2.231 122.371 120.200 -0.099 0.000 2.187 92 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 92 E C 0.632 177.198 176.600 -0.057 0.000 1.004 92 E CA 1.577 57.931 56.400 -0.076 0.000 0.813 92 E CB -0.662 29.000 29.700 -0.064 0.000 0.736 92 E HN 0.466 nan 8.360 nan 0.000 0.468 93 D N 1.169 121.542 120.400 -0.045 0.000 2.323 93 D HA -0.030 4.610 4.640 -0.000 0.000 0.239 93 D C 0.052 176.337 176.300 -0.024 0.000 1.129 93 D CA 0.057 54.039 54.000 -0.030 0.000 0.865 93 D CB -0.242 40.547 40.800 -0.019 0.000 0.913 93 D HN -0.025 nan 8.370 nan 0.000 0.517 94 T N 0.570 115.108 114.554 -0.027 0.000 2.928 94 T HA 0.092 4.442 4.350 -0.000 0.000 0.305 94 T C -0.288 174.404 174.700 -0.014 0.000 1.035 94 T CA 0.157 62.249 62.100 -0.013 0.000 1.145 94 T CB 0.541 69.421 68.868 0.020 0.000 0.963 94 T HN 0.104 nan 8.240 nan 0.000 0.545 95 Q N 2.869 122.652 119.800 -0.027 0.000 2.553 95 Q HA 0.429 4.768 4.340 -0.000 0.000 0.293 95 Q C -0.324 175.636 176.000 -0.068 0.000 1.038 95 Q CA -0.821 54.960 55.803 -0.036 0.000 0.777 95 Q CB 1.894 30.615 28.738 -0.028 0.000 1.487 95 Q HN 0.686 nan 8.270 nan 0.000 0.426 96 I N 2.774 123.302 120.570 -0.071 0.000 2.598 96 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 96 I C -1.832 174.235 176.117 -0.083 0.000 1.140 96 I CA -1.352 59.889 61.300 -0.099 0.000 1.420 96 I CB 0.037 37.989 38.000 -0.081 0.000 1.387 96 I HN 0.167 nan 8.210 nan 0.000 0.553 97 P HA -0.045 nan 4.420 nan 0.000 0.261 97 P C -0.395 176.874 177.300 -0.051 0.000 1.173 97 P CA 0.001 63.059 63.100 -0.070 0.000 0.760 97 P CB 0.439 32.089 31.700 -0.084 0.000 0.783 98 A N 3.897 126.696 122.820 -0.035 0.000 2.520 98 A HA 0.415 4.735 4.320 -0.000 0.000 0.245 98 A C 1.515 179.084 177.584 -0.024 0.000 1.072 98 A CA 0.467 52.488 52.037 -0.027 0.000 0.761 98 A CB -0.988 18.001 19.000 -0.019 0.000 1.004 98 A HN 0.924 nan 8.150 nan 0.000 0.499 99 G N 1.796 110.582 108.800 -0.023 0.000 2.249 99 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.273 99 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.273 99 G C 0.517 175.404 174.900 -0.023 0.000 1.036 99 G CA 0.753 45.841 45.100 -0.019 0.000 0.824 99 G HN 1.905 nan 8.290 nan 0.000 0.504 100 S N -0.602 115.077 115.700 -0.035 0.000 2.552 100 S HA 0.323 4.793 4.470 -0.000 0.000 0.289 100 S C 1.794 176.374 174.600 -0.033 0.000 1.304 100 S CA 0.136 58.310 58.200 -0.044 0.000 1.063 100 S CB 0.053 63.211 63.200 -0.069 0.000 0.848 100 S HN 1.100 nan 8.310 nan 0.000 0.499 101 I N 2.816 123.373 120.570 -0.022 0.000 3.812 101 I HA 0.406 4.576 4.170 -0.000 0.000 0.320 101 I C 1.291 177.396 176.117 -0.020 0.000 1.276 101 I CA -0.114 61.179 61.300 -0.012 0.000 1.164 101 I CB -1.246 36.760 38.000 0.010 0.000 1.009 101 I HN 0.864 nan 8.210 nan 0.000 0.431 102 G N 1.965 110.742 108.800 -0.040 0.000 2.591 102 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.298 102 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.298 102 G C 0.750 175.631 174.900 -0.032 0.000 1.195 102 G CA 0.512 45.581 45.100 -0.051 0.000 0.989 102 G HN 1.380 nan 8.290 nan 0.000 0.551 103 G N -0.954 107.829 108.800 -0.030 0.000 2.602 103 G HA2 0.152 4.112 3.960 -0.000 0.000 0.306 103 G HA3 0.152 4.112 3.960 -0.000 0.000 0.306 103 G C 1.851 176.768 174.900 0.029 0.000 1.301 103 G CA 2.167 47.259 45.100 -0.013 0.000 0.974 103 G HN 2.470 nan 8.290 nan 0.000 0.547 104 G N -0.542 108.335 108.800 0.129 0.000 2.653 104 G HA2 0.187 4.146 3.960 -0.000 0.000 0.212 104 G HA3 0.187 4.146 3.960 -0.000 0.000 0.212 104 G C 1.702 176.631 174.900 0.048 0.000 1.138 104 G CA 2.115 47.352 45.100 0.228 0.000 0.782 104 G HN 1.815 nan 8.290 nan 0.000 0.535 105 T N -1.529 113.003 114.554 -0.038 0.000 3.088 105 T HA 0.143 4.493 4.350 -0.000 0.000 0.259 105 T C 1.560 176.114 174.700 -0.243 0.000 1.122 105 T CA 0.319 62.293 62.100 -0.211 0.000 1.095 105 T CB -0.217 68.571 68.868 -0.134 0.000 0.930 105 T HN 0.442 nan 8.240 nan 0.000 0.508 106 L N 0.364 121.480 121.223 -0.179 0.000 4.179 106 L HA -0.258 4.082 4.340 -0.000 0.000 0.418 106 L C 1.551 178.243 176.870 -0.297 0.000 1.168 106 L CA 0.412 55.122 54.840 -0.218 0.000 0.972 106 L CB -2.422 39.504 42.059 -0.221 0.000 2.005 106 L HN 0.677 nan 8.230 nan 0.000 0.935 107 G N -0.929 107.709 108.800 -0.270 0.000 2.184 107 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 107 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 107 G C 0.532 175.169 174.900 -0.439 0.000 0.975 107 G CA 0.827 45.752 45.100 -0.293 0.000 0.642 107 G HN 1.059 nan 8.290 nan 0.000 0.536 108 V N -2.032 117.537 119.914 -0.575 0.000 3.477 108 V HA 0.696 4.816 4.120 -0.000 0.000 0.297 108 V C 0.666 176.422 176.094 -0.564 0.000 1.433 108 V CA 1.031 62.839 62.300 -0.821 0.000 1.052 108 V CB 0.139 31.066 31.823 -1.492 0.000 0.895 108 V HN 1.555 nan 8.190 nan 0.000 0.438 109 S N 0.329 115.835 115.700 -0.323 0.000 2.651 109 S HA 0.634 5.104 4.470 -0.000 0.000 0.279 109 S C -0.858 173.685 174.600 -0.096 0.000 1.148 109 S CA -0.189 57.938 58.200 -0.121 0.000 0.837 109 S CB 2.256 65.423 63.200 -0.055 0.000 1.138 109 S HN 0.473 nan 8.310 nan 0.000 0.478 110 D N 0.487 120.866 120.400 -0.035 0.000 2.398 110 D HA 0.278 4.918 4.640 -0.000 0.000 0.264 110 D C 1.224 177.534 176.300 0.017 0.000 1.263 110 D CA -0.150 53.842 54.000 -0.013 0.000 1.037 110 D CB -0.824 39.980 40.800 0.005 0.000 1.101 110 D HN 0.447 nan 8.370 nan 0.000 0.551 111 T N -0.661 113.924 114.554 0.052 0.000 2.759 111 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 111 T C 1.471 176.296 174.700 0.208 0.000 1.042 111 T CA 1.161 63.331 62.100 0.116 0.000 1.140 111 T CB -0.132 68.781 68.868 0.075 0.000 0.864 111 T HN 0.330 nan 8.240 nan 0.000 0.455 112 K N 0.503 120.992 120.400 0.148 0.000 2.442 112 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 112 K C 1.620 178.379 176.600 0.264 0.000 1.042 112 K CA 0.711 57.110 56.287 0.186 0.000 0.958 112 K CB -0.429 32.129 32.500 0.096 0.000 0.766 112 K HN 0.533 nan 8.250 nan 0.000 0.474 113 G N 0.724 109.585 108.800 0.102 0.000 2.142 113 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 113 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 113 G C 0.059 174.919 174.900 -0.067 0.000 1.015 113 G CA 0.203 45.180 45.100 -0.206 0.000 0.716 113 G HN 0.554 nan 8.290 nan 0.000 0.508 114 A N -0.913 121.911 122.820 0.007 0.000 2.330 114 A HA 1.129 5.449 4.320 -0.000 0.000 0.329 114 A C 0.668 178.302 177.584 0.085 0.000 1.135 114 A CA 0.189 52.242 52.037 0.027 0.000 0.817 114 A CB 1.952 20.956 19.000 0.007 0.000 1.269 114 A HN 2.125 nan 8.150 nan 0.000 0.469 115 G N -0.918 107.940 108.800 0.098 0.000 2.342 115 G HA2 0.434 4.393 3.960 -0.000 0.000 0.297 115 G HA3 0.434 4.393 3.960 -0.000 0.000 0.297 115 G C -1.599 173.388 174.900 0.146 0.000 1.313 115 G CA -0.667 44.549 45.100 0.193 0.000 0.830 115 G HN 1.014 nan 8.290 nan 0.000 0.506 116 H N -0.009 119.142 119.070 0.134 0.000 2.691 116 H HA 0.626 5.182 4.556 -0.000 0.000 0.281 116 H C -0.546 174.881 175.328 0.165 0.000 1.121 116 H CA -0.809 55.262 56.048 0.038 0.000 1.254 116 H CB 0.116 29.892 29.762 0.024 0.000 1.390 116 H HN 0.606 nan 8.280 nan 0.000 0.491 117 F N 1.739 121.748 119.950 0.099 0.000 2.900 117 F HA 0.540 5.067 4.527 -0.000 0.000 0.321 117 F C -2.494 173.297 175.800 -0.015 0.000 1.160 117 F CA -1.030 56.952 58.000 -0.030 0.000 0.890 117 F CB 0.664 39.612 39.000 -0.086 0.000 1.334 117 F HN 0.031 nan 8.300 nan 0.000 0.459 118 V N 0.557 120.583 119.914 0.186 0.000 2.932 118 V HA 0.961 5.080 4.120 -0.000 0.000 0.307 118 V C -0.224 175.991 176.094 0.201 0.000 1.147 118 V CA 0.089 62.434 62.300 0.075 0.000 0.951 118 V CB 1.520 33.334 31.823 -0.015 0.000 1.031 118 V HN 1.566 nan 8.190 nan 0.000 0.426 119 G N 2.153 111.079 108.800 0.210 0.000 2.441 119 G HA2 0.544 4.504 3.960 -0.000 0.000 0.294 119 G HA3 0.544 4.504 3.960 -0.000 0.000 0.294 119 G C -2.117 172.895 174.900 0.188 0.000 1.393 119 G CA -0.429 44.779 45.100 0.178 0.000 0.796 119 G HN 0.642 nan 8.290 nan 0.000 0.494 120 V N 1.274 121.323 119.914 0.226 0.000 2.378 120 V HA 0.514 4.633 4.120 -0.000 0.000 0.288 120 V C 0.171 176.195 176.094 -0.117 0.000 1.016 120 V CA -0.646 61.703 62.300 0.081 0.000 0.840 120 V CB 0.945 32.890 31.823 0.203 0.000 0.994 120 V HN 0.948 nan 8.190 nan 0.000 0.431 121 E N 3.967 124.000 120.200 -0.278 0.000 2.232 121 E HA 0.684 5.034 4.350 -0.000 0.000 0.265 121 E C -1.611 174.518 176.600 -0.785 0.000 1.001 121 E CA -0.735 55.473 56.400 -0.321 0.000 0.870 121 E CB 1.765 31.389 29.700 -0.126 0.000 1.175 121 E HN 0.413 nan 8.360 nan 0.000 0.407 122 F N 1.001 120.879 119.950 -0.120 0.000 2.691 122 F HA 0.222 4.749 4.527 -0.000 0.000 0.371 122 F C -0.569 175.227 175.800 -0.006 0.000 1.159 122 F CA -0.952 56.946 58.000 -0.170 0.000 1.174 122 F CB 1.349 40.175 39.000 -0.290 0.000 1.419 122 F HN 0.396 nan 8.300 nan 0.000 0.514 123 D N 1.522 121.894 120.400 -0.047 0.000 2.280 123 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 123 D C 1.013 177.347 176.300 0.055 0.000 1.129 123 D CA 0.079 54.029 54.000 -0.084 0.000 0.848 123 D CB 1.594 42.152 40.800 -0.403 0.000 1.107 123 D HN 0.538 nan 8.370 nan 0.000 0.471 124 T N 0.907 115.587 114.554 0.210 0.000 3.069 124 T HA 0.117 4.467 4.350 -0.000 0.000 0.252 124 T C 0.170 175.023 174.700 0.254 0.000 1.053 124 T CA -0.213 62.026 62.100 0.232 0.000 0.964 124 T CB -0.207 68.802 68.868 0.236 0.000 1.005 124 T HN 0.330 nan 8.240 nan 0.000 0.532 125 Y N 1.344 121.734 120.300 0.150 0.000 2.396 125 Y HA 0.553 5.103 4.550 -0.000 0.000 0.332 125 Y C -0.464 175.556 175.900 0.201 0.000 1.034 125 Y CA -1.481 56.712 58.100 0.154 0.000 1.057 125 Y CB 2.186 40.723 38.460 0.128 0.000 1.220 125 Y HN 0.043 nan 8.280 nan 0.000 0.440 126 S N 4.895 120.409 115.700 -0.311 0.000 2.429 126 S HA 0.237 4.707 4.470 -0.000 0.000 0.292 126 S C -0.881 173.720 174.600 0.002 0.000 1.183 126 S CA -0.276 57.867 58.200 -0.095 0.000 1.088 126 S CB -0.803 62.299 63.200 -0.162 0.000 1.018 126 S HN 0.703 nan 8.310 nan 0.000 0.511 127 N N 3.153 121.994 118.700 0.236 0.000 2.527 127 N HA 0.181 4.921 4.740 -0.000 0.000 0.236 127 N C 1.088 176.637 175.510 0.065 0.000 0.999 127 N CA -0.345 52.839 53.050 0.223 0.000 0.935 127 N CB 1.530 40.197 38.487 0.299 0.000 1.132 127 N HN 0.614 nan 8.380 nan 0.000 0.511 128 S N 1.704 117.411 115.700 0.012 0.000 2.400 128 S HA -0.280 4.190 4.470 -0.000 0.000 0.232 128 S C 1.605 176.156 174.600 -0.082 0.000 1.025 128 S CA 1.039 59.224 58.200 -0.024 0.000 0.993 128 S CB -0.252 62.935 63.200 -0.022 0.000 0.808 128 S HN 0.706 nan 8.310 nan 0.000 0.478 129 E N 0.693 120.769 120.200 -0.208 0.000 2.209 129 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 129 E C 0.544 176.937 176.600 -0.345 0.000 0.993 129 E CA 1.116 57.308 56.400 -0.347 0.000 0.819 129 E CB -0.548 28.820 29.700 -0.553 0.000 0.745 129 E HN 0.772 nan 8.360 nan 0.000 0.477 130 Y N 0.925 121.261 120.300 0.059 0.000 2.636 130 Y HA 0.289 4.839 4.550 -0.000 0.000 0.260 130 Y C 0.035 175.962 175.900 0.046 0.000 1.177 130 Y CA -1.096 57.038 58.100 0.058 0.000 1.209 130 Y CB -0.166 38.342 38.460 0.080 0.000 1.166 130 Y HN -0.088 nan 8.280 nan 0.000 0.531 131 N N 0.934 119.694 118.700 0.101 0.000 2.740 131 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 131 N C -1.095 174.439 175.510 0.040 0.000 1.062 131 N CA 0.899 53.982 53.050 0.055 0.000 0.704 131 N CB -0.940 37.578 38.487 0.052 0.000 0.968 131 N HN 0.351 nan 8.380 nan 0.000 0.547 132 D N 0.828 121.263 120.400 0.058 0.000 2.390 132 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 132 D C -1.858 174.371 176.300 -0.119 0.000 1.144 132 D CA -1.004 52.996 54.000 -0.000 0.000 0.880 132 D CB 0.597 41.482 40.800 0.142 0.000 1.182 132 D HN 0.123 nan 8.370 nan 0.000 0.451 133 P HA 0.034 nan 4.420 nan 0.000 0.269 133 P C -1.819 175.408 177.300 -0.122 0.000 1.217 133 P CA -0.801 62.160 63.100 -0.231 0.000 0.783 133 P CB 0.222 31.706 31.700 -0.361 0.000 0.898 134 P HA -0.067 nan 4.420 nan 0.000 0.234 134 P C 0.130 177.431 177.300 0.002 0.000 1.167 134 P CA 1.148 64.230 63.100 -0.032 0.000 0.763 134 P CB -0.008 31.677 31.700 -0.024 0.000 0.835 135 T N -3.910 110.676 114.554 0.053 0.000 2.883 135 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 135 T C -0.269 174.601 174.700 0.283 0.000 1.041 135 T CA -0.862 61.307 62.100 0.115 0.000 1.007 135 T CB 0.778 69.707 68.868 0.103 0.000 1.220 135 T HN -0.290 nan 8.240 nan 0.000 0.552 136 D N 1.685 122.232 120.400 0.245 0.000 2.382 136 D HA 0.347 4.987 4.640 -0.000 0.000 0.240 136 D C 0.238 176.840 176.300 0.503 0.000 1.146 136 D CA 0.602 54.791 54.000 0.316 0.000 0.897 136 D CB 0.214 41.106 40.800 0.152 0.000 1.197 136 D HN 0.822 nan 8.370 nan 0.000 0.432 137 H N -2.801 116.524 119.070 0.424 0.000 3.003 137 H HA 0.453 5.009 4.556 -0.000 0.000 0.327 137 H C -1.620 173.843 175.328 0.225 0.000 1.353 137 H CA -0.938 55.319 56.048 0.349 0.000 1.142 137 H CB -0.072 29.802 29.762 0.186 0.000 1.864 137 H HN 0.060 nan 8.280 nan 0.000 0.529 138 V N 0.831 120.819 119.914 0.123 0.000 2.459 138 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 138 V C 0.618 176.676 176.094 -0.060 0.000 1.029 138 V CA 0.107 62.273 62.300 -0.223 0.000 0.874 138 V CB 1.211 32.833 31.823 -0.335 0.000 0.985 138 V HN 1.055 nan 8.190 nan 0.000 0.438 139 G N 3.838 112.570 108.800 -0.113 0.000 2.672 139 G HA2 0.714 4.674 3.960 -0.000 0.000 0.292 139 G HA3 0.714 4.674 3.960 -0.000 0.000 0.292 139 G C -1.441 173.449 174.900 -0.017 0.000 1.375 139 G CA -0.683 44.423 45.100 0.009 0.000 0.890 139 G HN 0.404 nan 8.290 nan 0.000 0.476 140 I N 1.693 122.281 120.570 0.031 0.000 2.321 140 I HA 0.333 4.502 4.170 -0.000 0.000 0.291 140 I C -0.982 175.169 176.117 0.056 0.000 0.998 140 I CA -0.825 60.506 61.300 0.052 0.000 1.227 140 I CB 1.343 39.378 38.000 0.058 0.000 1.368 140 I HN 0.280 nan 8.210 nan 0.000 0.466 141 D N 6.263 126.711 120.400 0.079 0.000 2.308 141 D HA 0.415 5.055 4.640 -0.000 0.000 0.242 141 D C -0.420 175.841 176.300 -0.064 0.000 1.059 141 D CA -0.227 53.810 54.000 0.061 0.000 0.830 141 D CB 2.976 43.924 40.800 0.246 0.000 1.161 141 D HN 0.087 nan 8.370 nan 0.000 0.494 142 V N 3.497 123.306 119.914 -0.174 0.000 2.305 142 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 142 V C 0.338 176.187 176.094 -0.409 0.000 1.020 142 V CA -0.866 61.285 62.300 -0.248 0.000 0.811 142 V CB 0.614 32.365 31.823 -0.119 0.000 1.031 142 V HN 0.537 nan 8.190 nan 0.000 0.439 143 N N 1.591 119.814 118.700 -0.796 0.000 2.753 143 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 143 N C 0.042 175.205 175.510 -0.579 0.000 1.097 143 N CA 1.640 54.224 53.050 -0.776 0.000 0.786 143 N CB -0.696 37.584 38.487 -0.345 0.000 1.137 143 N HN 0.868 nan 8.380 nan 0.000 0.566 144 S N -1.524 113.851 115.700 -0.542 0.000 2.558 144 S HA 0.399 4.868 4.470 -0.000 0.000 0.277 144 S C 0.510 175.154 174.600 0.075 0.000 1.143 144 S CA -0.187 57.953 58.200 -0.101 0.000 0.865 144 S CB 1.123 64.277 63.200 -0.076 0.000 1.102 144 S HN 0.231 nan 8.310 nan 0.000 0.454 145 V N 0.139 120.094 119.914 0.068 0.000 3.573 145 V HA 0.352 4.471 4.120 -0.000 0.000 0.270 145 V C 0.614 176.728 176.094 0.034 0.000 1.221 145 V CA 0.585 62.891 62.300 0.009 0.000 1.163 145 V CB -0.534 31.149 31.823 -0.233 0.000 0.847 145 V HN 0.767 nan 8.190 nan 0.000 0.468 146 D N 1.996 122.427 120.400 0.052 0.000 2.468 146 D HA 0.196 4.836 4.640 -0.000 0.000 0.218 146 D C 0.058 176.396 176.300 0.063 0.000 1.155 146 D CA 0.199 54.259 54.000 0.100 0.000 0.924 146 D CB 0.895 41.756 40.800 0.100 0.000 1.029 146 D HN 0.356 nan 8.370 nan 0.000 0.515 147 S N 1.721 117.468 115.700 0.079 0.000 2.573 147 S HA -0.047 4.423 4.470 -0.000 0.000 0.297 147 S C 1.817 176.439 174.600 0.037 0.000 1.280 147 S CA -0.573 57.665 58.200 0.063 0.000 1.061 147 S CB 1.579 64.832 63.200 0.089 0.000 0.812 147 S HN 0.352 nan 8.310 nan 0.000 0.500 148 V N 3.228 123.156 119.914 0.024 0.000 2.427 148 V HA 0.001 4.120 4.120 -0.000 0.000 0.248 148 V C 0.967 177.074 176.094 0.022 0.000 1.051 148 V CA 1.575 63.884 62.300 0.014 0.000 1.048 148 V CB -0.253 31.574 31.823 0.007 0.000 0.666 148 V HN 0.754 nan 8.190 nan 0.000 0.456 149 K N -0.483 119.936 120.400 0.032 0.000 2.542 149 K HA 0.475 4.794 4.320 -0.000 0.000 0.259 149 K C -0.914 175.714 176.600 0.047 0.000 0.932 149 K CA -0.269 56.039 56.287 0.034 0.000 0.820 149 K CB 2.229 34.749 32.500 0.034 0.000 1.345 149 K HN 0.234 nan 8.250 nan 0.000 0.432 150 T N -1.270 113.313 114.554 0.048 0.000 2.883 150 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 150 T C -1.381 173.365 174.700 0.077 0.000 1.117 150 T CA -0.828 61.318 62.100 0.076 0.000 1.006 150 T CB 1.751 70.655 68.868 0.060 0.000 1.191 150 T HN 0.332 nan 8.240 nan 0.000 0.508 151 V N 2.084 122.070 119.914 0.119 0.000 2.777 151 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 151 V C -2.730 173.488 176.094 0.207 0.000 1.112 151 V CA -2.356 60.019 62.300 0.126 0.000 0.917 151 V CB 2.451 34.335 31.823 0.102 0.000 1.018 151 V HN 0.970 nan 8.190 nan 0.000 0.426 152 P HA 0.166 nan 4.420 nan 0.000 0.268 152 P C -1.374 176.141 177.300 0.358 0.000 1.204 152 P CA 0.354 63.602 63.100 0.248 0.000 0.768 152 P CB 0.641 32.434 31.700 0.155 0.000 0.842 153 W N 3.343 124.732 121.300 0.148 0.000 3.038 153 W HA 0.508 5.168 4.660 -0.000 0.000 0.347 153 W C -1.765 174.834 176.519 0.133 0.000 1.219 153 W CA -0.550 56.883 57.345 0.148 0.000 1.142 153 W CB 1.558 31.131 29.460 0.188 0.000 1.484 153 W HN 0.233 nan 8.180 nan 0.000 0.586 154 N N 1.494 119.755 118.700 -0.732 0.000 2.430 154 N HA 0.330 5.070 4.740 -0.000 0.000 0.290 154 N C -1.961 172.849 175.510 -1.166 0.000 1.063 154 N CA -0.305 52.352 53.050 -0.655 0.000 0.883 154 N CB 2.231 40.532 38.487 -0.311 0.000 1.465 154 N HN 0.274 nan 8.380 nan 0.000 0.493 155 S N 2.898 118.077 115.700 -0.869 0.000 2.410 155 S HA 0.447 4.917 4.470 -0.000 0.000 0.304 155 S C -0.710 173.717 174.600 -0.288 0.000 1.095 155 S CA -0.519 57.264 58.200 -0.695 0.000 1.089 155 S CB -0.092 62.882 63.200 -0.378 0.000 0.968 155 S HN 0.318 nan 8.310 nan 0.000 0.480 156 V N 5.122 124.909 119.914 -0.211 0.000 2.383 156 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 156 V C 0.792 176.860 176.094 -0.044 0.000 1.036 156 V CA -0.702 61.535 62.300 -0.105 0.000 0.889 156 V CB 1.319 33.090 31.823 -0.087 0.000 0.985 156 V HN 0.891 nan 8.190 nan 0.000 0.459 157 S N 4.197 119.880 115.700 -0.027 0.000 2.544 157 S HA 0.367 4.837 4.470 -0.000 0.000 0.290 157 S C 1.352 175.951 174.600 -0.001 0.000 1.276 157 S CA 0.770 58.967 58.200 -0.005 0.000 1.075 157 S CB -0.212 62.986 63.200 -0.004 0.000 0.849 157 S HN 1.894 nan 8.310 nan 0.000 0.494 158 G N 2.900 111.706 108.800 0.011 0.000 2.159 158 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.256 158 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.256 158 G C 0.144 175.046 174.900 0.003 0.000 0.977 158 G CA 0.119 45.224 45.100 0.009 0.000 0.652 158 G HN 1.391 nan 8.290 nan 0.000 0.531 159 A N -0.201 122.619 122.820 -0.000 0.000 2.301 159 A HA 0.763 5.083 4.320 -0.000 0.000 0.312 159 A C 0.315 177.876 177.584 -0.038 0.000 1.182 159 A CA -0.200 51.826 52.037 -0.018 0.000 0.826 159 A CB 1.590 20.575 19.000 -0.025 0.000 1.134 159 A HN 1.072 nan 8.150 nan 0.000 0.501 160 V N 3.709 123.588 119.914 -0.058 0.000 2.427 160 V HA 0.223 4.343 4.120 -0.000 0.000 0.268 160 V C 0.071 176.055 176.094 -0.183 0.000 1.046 160 V CA -0.094 62.142 62.300 -0.107 0.000 0.970 160 V CB 0.782 32.568 31.823 -0.062 0.000 1.001 160 V HN 0.584 nan 8.190 nan 0.000 0.476 161 V N 6.213 125.891 119.914 -0.394 0.000 2.472 161 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 161 V C 0.170 175.957 176.094 -0.511 0.000 1.037 161 V CA -0.942 61.065 62.300 -0.487 0.000 0.908 161 V CB 1.696 33.035 31.823 -0.807 0.000 0.985 161 V HN 0.780 nan 8.190 nan 0.000 0.454 162 K N 3.090 123.311 120.400 -0.298 0.000 2.182 162 K HA 0.788 5.108 4.320 -0.000 0.000 0.262 162 K C -1.374 175.066 176.600 -0.268 0.000 0.957 162 K CA -0.623 55.519 56.287 -0.242 0.000 0.842 162 K CB 2.244 34.663 32.500 -0.133 0.000 1.099 162 K HN 0.434 nan 8.250 nan 0.000 0.438 163 V N 1.936 121.618 119.914 -0.388 0.000 2.638 163 V HA 0.355 4.475 4.120 -0.000 0.000 0.306 163 V C -0.680 175.141 176.094 -0.455 0.000 1.052 163 V CA -0.779 61.252 62.300 -0.448 0.000 0.885 163 V CB 2.238 33.616 31.823 -0.741 0.000 0.999 163 V HN 0.797 nan 8.190 nan 0.000 0.424 164 T N 3.748 118.166 114.554 -0.226 0.000 2.812 164 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 164 T C -0.672 174.005 174.700 -0.039 0.000 0.990 164 T CA -0.459 61.566 62.100 -0.124 0.000 0.960 164 T CB 1.749 70.579 68.868 -0.062 0.000 0.948 164 T HN 0.379 nan 8.240 nan 0.000 0.438 165 V N 4.372 124.307 119.914 0.035 0.000 2.735 165 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 165 V C -0.623 175.546 176.094 0.124 0.000 1.061 165 V CA -0.854 61.528 62.300 0.137 0.000 0.913 165 V CB 1.938 33.938 31.823 0.296 0.000 1.005 165 V HN 0.805 nan 8.190 nan 0.000 0.428 166 I N 3.668 124.264 120.570 0.045 0.000 2.619 166 I HA 0.482 4.651 4.170 -0.000 0.000 0.292 166 I C -1.723 174.302 176.117 -0.154 0.000 1.100 166 I CA -0.789 60.470 61.300 -0.067 0.000 1.043 166 I CB 2.408 40.374 38.000 -0.056 0.000 1.239 166 I HN 0.656 nan 8.210 nan 0.000 0.420 167 Y N 4.364 124.342 120.300 -0.538 0.000 2.346 167 Y HA 0.432 4.982 4.550 -0.000 0.000 0.332 167 Y C -1.128 174.592 175.900 -0.301 0.000 0.985 167 Y CA -0.946 56.841 58.100 -0.521 0.000 1.112 167 Y CB 1.503 39.353 38.460 -1.016 0.000 1.170 167 Y HN 0.558 nan 8.280 nan 0.000 0.447 168 D N 2.980 122.999 120.400 -0.634 0.000 2.329 168 D HA 0.204 4.844 4.640 -0.000 0.000 0.232 168 D C 0.765 176.672 176.300 -0.654 0.000 1.088 168 D CA 0.099 53.822 54.000 -0.462 0.000 0.835 168 D CB 1.502 42.131 40.800 -0.286 0.000 1.078 168 D HN 0.555 nan 8.370 nan 0.000 0.495 169 S N 1.969 117.440 115.700 -0.381 0.000 2.400 169 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 169 S C 1.737 176.237 174.600 -0.167 0.000 1.025 169 S CA 1.071 59.141 58.200 -0.216 0.000 0.993 169 S CB -0.299 62.908 63.200 0.012 0.000 0.808 169 S HN 0.388 nan 8.310 nan 0.000 0.478 170 S N 2.340 117.950 115.700 -0.149 0.000 2.344 170 S HA -0.104 4.366 4.470 -0.000 0.000 0.217 170 S C 2.358 176.893 174.600 -0.109 0.000 1.033 170 S CA 1.822 59.962 58.200 -0.100 0.000 1.017 170 S CB -1.157 61.994 63.200 -0.082 0.000 0.941 170 S HN 0.923 nan 8.310 nan 0.000 0.430 171 T N -0.818 113.651 114.554 -0.143 0.000 3.067 171 T HA 0.200 4.550 4.350 -0.000 0.000 0.261 171 T C 0.463 175.079 174.700 -0.139 0.000 1.110 171 T CA 0.412 62.440 62.100 -0.120 0.000 1.113 171 T CB -0.450 68.352 68.868 -0.110 0.000 0.917 171 T HN 0.407 nan 8.240 nan 0.000 0.499 172 K N 0.983 121.231 120.400 -0.253 0.000 3.192 172 K HA -0.115 4.205 4.320 -0.000 0.000 0.278 172 K C -0.717 175.765 176.600 -0.196 0.000 1.164 172 K CA 0.605 56.734 56.287 -0.264 0.000 0.816 172 K CB -2.522 29.972 32.500 -0.010 0.000 1.256 172 K HN 0.459 nan 8.250 nan 0.000 0.497 173 T N 1.370 115.741 114.554 -0.305 0.000 2.771 173 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 173 T C -0.245 174.426 174.700 -0.048 0.000 0.954 173 T CA -0.602 61.425 62.100 -0.121 0.000 1.045 173 T CB 1.172 69.978 68.868 -0.103 0.000 0.917 173 T HN 0.182 nan 8.240 nan 0.000 0.484 174 L N 4.032 125.347 121.223 0.153 0.000 2.276 174 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 174 L C -0.392 176.550 176.870 0.120 0.000 1.024 174 L CA 0.029 55.011 54.840 0.237 0.000 0.826 174 L CB 0.824 43.064 42.059 0.301 0.000 1.211 174 L HN 0.533 nan 8.230 nan 0.000 0.422 175 S N 3.673 119.418 115.700 0.075 0.000 2.472 175 S HA 0.810 5.280 4.470 -0.000 0.000 0.303 175 S C -0.630 174.017 174.600 0.077 0.000 1.099 175 S CA -0.614 57.620 58.200 0.056 0.000 1.077 175 S CB 1.892 65.103 63.200 0.017 0.000 1.031 175 S HN 0.378 nan 8.310 nan 0.000 0.487 176 V N 1.616 121.575 119.914 0.075 0.000 2.769 176 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 176 V C -0.351 175.772 176.094 0.049 0.000 1.061 176 V CA -0.771 61.578 62.300 0.080 0.000 0.931 176 V CB 1.809 33.692 31.823 0.100 0.000 1.010 176 V HN 0.995 nan 8.190 nan 0.000 0.433 177 A N 3.621 126.460 122.820 0.032 0.000 2.385 177 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 177 A C -1.132 176.459 177.584 0.012 0.000 1.094 177 A CA -0.445 51.605 52.037 0.022 0.000 0.729 177 A CB 1.464 20.468 19.000 0.007 0.000 1.194 177 A HN 0.639 nan 8.150 nan 0.000 0.442 178 V N 2.177 122.116 119.914 0.041 0.000 2.435 178 V HA 0.563 4.683 4.120 -0.000 0.000 0.290 178 V C 0.116 176.252 176.094 0.071 0.000 1.030 178 V CA -0.273 62.056 62.300 0.049 0.000 0.881 178 V CB 1.771 33.639 31.823 0.076 0.000 0.983 178 V HN 0.850 nan 8.190 nan 0.000 0.445 179 T N 4.670 119.241 114.554 0.028 0.000 2.788 179 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 179 T C 0.037 174.770 174.700 0.055 0.000 1.009 179 T CA -0.520 61.603 62.100 0.037 0.000 0.949 179 T CB 0.286 69.150 68.868 -0.007 0.000 0.946 179 T HN 0.573 nan 8.240 nan 0.000 0.453 180 N N 2.737 121.506 118.700 0.115 0.000 2.482 180 N HA 0.024 4.763 4.740 -0.000 0.000 0.260 180 N C 1.374 176.905 175.510 0.034 0.000 1.236 180 N CA -0.379 52.737 53.050 0.110 0.000 0.938 180 N CB 0.912 39.475 38.487 0.126 0.000 1.128 180 N HN 0.727 nan 8.380 nan 0.000 0.448 181 D N 0.924 121.329 120.400 0.007 0.000 2.221 181 D HA -0.235 4.405 4.640 -0.000 0.000 0.204 181 D C 0.788 177.087 176.300 -0.002 0.000 0.982 181 D CA 1.212 55.206 54.000 -0.010 0.000 0.857 181 D CB -0.195 40.593 40.800 -0.021 0.000 0.934 181 D HN 0.775 nan 8.370 nan 0.000 0.475 182 N N -0.895 117.808 118.700 0.004 0.000 2.550 182 N HA 0.020 4.760 4.740 -0.000 0.000 0.186 182 N C 1.594 177.111 175.510 0.011 0.000 1.110 182 N CA 1.285 54.338 53.050 0.005 0.000 0.912 182 N CB 0.326 38.815 38.487 0.004 0.000 0.968 182 N HN 0.294 nan 8.380 nan 0.000 0.448 183 G N -0.455 108.355 108.800 0.017 0.000 2.307 183 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.210 183 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.210 183 G C -0.687 174.230 174.900 0.029 0.000 1.005 183 G CA 0.008 45.119 45.100 0.018 0.000 0.634 183 G HN 0.417 nan 8.290 nan 0.000 0.496 184 D N 1.390 121.815 120.400 0.041 0.000 2.382 184 D HA 0.543 5.182 4.640 -0.000 0.000 0.245 184 D C 1.024 177.370 176.300 0.078 0.000 1.120 184 D CA 0.287 54.320 54.000 0.056 0.000 0.890 184 D CB 1.075 41.913 40.800 0.063 0.000 1.201 184 D HN 0.778 nan 8.370 nan 0.000 0.433 185 I N -1.970 118.645 120.570 0.075 0.000 2.525 185 I HA 0.576 4.746 4.170 -0.000 0.000 0.301 185 I C -0.404 175.778 176.117 0.109 0.000 0.992 185 I CA -0.647 60.705 61.300 0.085 0.000 1.162 185 I CB 2.084 40.117 38.000 0.054 0.000 1.332 185 I HN -0.029 nan 8.210 nan 0.000 0.458 186 T N 3.125 117.756 114.554 0.128 0.000 2.809 186 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 186 T C -0.078 174.673 174.700 0.085 0.000 0.992 186 T CA -0.583 61.598 62.100 0.135 0.000 0.957 186 T CB 1.418 70.415 68.868 0.214 0.000 0.942 186 T HN 0.886 nan 8.240 nan 0.000 0.439 187 T N 1.284 115.879 114.554 0.069 0.000 2.940 187 T HA 0.871 5.221 4.350 -0.000 0.000 0.288 187 T C -0.427 174.302 174.700 0.048 0.000 1.033 187 T CA -0.920 61.211 62.100 0.051 0.000 1.033 187 T CB 1.605 70.497 68.868 0.041 0.000 1.079 187 T HN 0.625 nan 8.240 nan 0.000 0.496 188 I N 0.273 120.868 120.570 0.042 0.000 2.787 188 I HA 0.649 4.819 4.170 -0.000 0.000 0.294 188 I C -1.668 174.476 176.117 0.045 0.000 1.365 188 I CA -0.857 60.468 61.300 0.041 0.000 1.029 188 I CB 1.738 39.756 38.000 0.031 0.000 1.313 188 I HN 1.167 nan 8.210 nan 0.000 0.431 189 A N 4.896 127.742 122.820 0.044 0.000 2.594 189 A HA 0.902 5.222 4.320 -0.000 0.000 0.291 189 A C -1.538 176.075 177.584 0.049 0.000 1.105 189 A CA -0.430 51.636 52.037 0.048 0.000 0.694 189 A CB 2.195 21.216 19.000 0.034 0.000 1.291 189 A HN 0.631 nan 8.150 nan 0.000 0.410 190 Q N -0.271 119.564 119.800 0.059 0.000 2.574 190 Q HA 0.442 4.782 4.340 -0.000 0.000 0.265 190 Q C -2.288 173.755 176.000 0.073 0.000 0.975 190 Q CA -0.389 55.448 55.803 0.057 0.000 0.923 190 Q CB 1.570 30.344 28.738 0.060 0.000 1.518 190 Q HN 0.939 nan 8.270 nan 0.000 0.401 191 V N 3.782 123.729 119.914 0.054 0.000 2.427 191 V HA 0.557 4.676 4.120 -0.000 0.000 0.268 191 V C -0.485 175.662 176.094 0.087 0.000 1.046 191 V CA -0.203 62.134 62.300 0.063 0.000 0.970 191 V CB 1.085 32.924 31.823 0.026 0.000 1.001 191 V HN 0.601 nan 8.190 nan 0.000 0.476 192 V N 4.141 124.150 119.914 0.158 0.000 2.531 192 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 192 V C -0.432 175.772 176.094 0.183 0.000 1.034 192 V CA -0.764 61.619 62.300 0.138 0.000 0.865 192 V CB 2.104 34.002 31.823 0.126 0.000 0.995 192 V HN 0.831 nan 8.190 nan 0.000 0.424 193 D N 4.070 124.526 120.400 0.095 0.000 2.441 193 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 193 D C 1.071 177.395 176.300 0.039 0.000 1.156 193 D CA -0.073 53.975 54.000 0.080 0.000 0.896 193 D CB 0.984 41.789 40.800 0.008 0.000 1.028 193 D HN 0.448 nan 8.370 nan 0.000 0.509 194 L N 3.084 124.352 121.223 0.075 0.000 2.083 194 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 194 L C 2.342 179.201 176.870 -0.018 0.000 1.083 194 L CA 0.912 55.771 54.840 0.032 0.000 0.752 194 L CB -0.296 41.778 42.059 0.026 0.000 0.899 194 L HN 0.382 nan 8.230 nan 0.000 0.433 195 K N 0.398 120.678 120.400 -0.201 0.000 2.281 195 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 195 K C 1.848 178.115 176.600 -0.555 0.000 1.046 195 K CA 1.218 57.034 56.287 -0.785 0.000 0.938 195 K CB 0.072 32.112 32.500 -0.766 0.000 0.737 195 K HN 0.321 nan 8.250 nan 0.000 0.458 196 A N 0.076 122.757 122.820 -0.232 0.000 2.085 196 A HA 0.079 4.398 4.320 -0.000 0.000 0.208 196 A C 1.500 179.067 177.584 -0.029 0.000 1.191 196 A CA 0.237 52.195 52.037 -0.133 0.000 0.799 196 A CB 0.188 19.128 19.000 -0.100 0.000 0.877 196 A HN 0.056 nan 8.150 nan 0.000 0.473 197 K N -0.648 119.757 120.400 0.009 0.000 2.334 197 K HA 0.390 4.710 4.320 -0.000 0.000 0.195 197 K C 0.034 176.755 176.600 0.203 0.000 1.045 197 K CA 0.373 56.699 56.287 0.066 0.000 1.004 197 K CB 0.091 32.604 32.500 0.021 0.000 0.837 197 K HN 0.412 nan 8.250 nan 0.000 0.510 198 L N 1.791 123.129 121.223 0.192 0.000 2.333 198 L HA 0.405 4.745 4.340 -0.000 0.000 0.263 198 L C -2.348 174.755 176.870 0.388 0.000 1.014 198 L CA -2.245 52.720 54.840 0.208 0.000 0.820 198 L CB 2.408 44.512 42.059 0.075 0.000 1.352 198 L HN -0.137 nan 8.230 nan 0.000 0.421 199 P HA 0.148 nan 4.420 nan 0.000 0.279 199 P C -0.127 177.189 177.300 0.026 0.000 1.282 199 P CA -0.326 62.929 63.100 0.258 0.000 0.788 199 P CB 0.825 32.572 31.700 0.078 0.000 1.139 200 E N -0.370 119.500 120.200 -0.551 0.000 2.118 200 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 200 E C 0.411 176.718 176.600 -0.488 0.000 0.992 200 E CA 1.251 56.973 56.400 -1.129 0.000 0.804 200 E CB -0.060 29.043 29.700 -0.996 0.000 0.741 200 E HN 0.337 nan 8.360 nan 0.000 0.458 201 R N 0.526 120.869 120.500 -0.262 0.000 2.393 201 R HA 0.331 4.671 4.340 -0.000 0.000 0.315 201 R C -0.584 175.652 176.300 -0.107 0.000 0.952 201 R CA -0.443 55.575 56.100 -0.138 0.000 0.842 201 R CB 2.004 32.237 30.300 -0.111 0.000 1.163 201 R HN -0.066 nan 8.270 nan 0.000 0.450 202 V N -1.183 118.677 119.914 -0.090 0.000 3.156 202 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 202 V C -0.842 175.169 176.094 -0.139 0.000 1.208 202 V CA -1.101 61.099 62.300 -0.168 0.000 1.063 202 V CB 2.491 34.133 31.823 -0.302 0.000 1.098 202 V HN 0.590 nan 8.190 nan 0.000 0.452 203 K N 0.607 120.863 120.400 -0.239 0.000 2.371 203 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 203 K C -1.883 174.472 176.600 -0.409 0.000 0.934 203 K CA -0.344 55.856 56.287 -0.146 0.000 0.798 203 K CB 2.325 34.757 32.500 -0.113 0.000 1.204 203 K HN 0.591 nan 8.250 nan 0.000 0.427 204 F N 0.059 119.821 119.950 -0.314 0.000 2.483 204 F HA 0.712 5.239 4.527 -0.000 0.000 0.329 204 F C 0.990 176.450 175.800 -0.566 0.000 1.064 204 F CA -0.034 57.653 58.000 -0.521 0.000 0.986 204 F CB 2.117 40.905 39.000 -0.353 0.000 1.218 204 F HN 0.700 nan 8.300 nan 0.000 0.484 205 G N 0.225 108.466 108.800 -0.932 0.000 2.335 205 G HA2 0.495 4.454 3.960 -0.000 0.000 0.291 205 G HA3 0.495 4.454 3.960 -0.000 0.000 0.291 205 G C -2.248 171.766 174.900 -1.477 0.000 1.261 205 G CA -0.843 43.618 45.100 -1.065 0.000 0.871 205 G HN 0.312 nan 8.290 nan 0.000 0.491 206 F N -0.148 119.495 119.950 -0.512 0.000 2.588 206 F HA 0.843 5.370 4.527 -0.000 0.000 0.314 206 F C 0.425 176.226 175.800 0.002 0.000 1.069 206 F CA -0.766 57.080 58.000 -0.256 0.000 0.931 206 F CB 2.659 41.434 39.000 -0.374 0.000 1.260 206 F HN 0.573 nan 8.300 nan 0.000 0.465 207 S N 0.972 116.797 115.700 0.208 0.000 2.595 207 S HA 0.950 5.419 4.470 -0.000 0.000 0.281 207 S C -1.511 173.014 174.600 -0.124 0.000 1.117 207 S CA -0.328 57.886 58.200 0.024 0.000 0.873 207 S CB 1.690 64.807 63.200 -0.139 0.000 1.108 207 S HN 1.113 nan 8.310 nan 0.000 0.477 208 A N 1.781 124.480 122.820 -0.202 0.000 2.566 208 A HA 0.825 5.145 4.320 -0.000 0.000 0.297 208 A C -0.663 176.749 177.584 -0.287 0.000 1.059 208 A CA -0.394 51.415 52.037 -0.379 0.000 0.691 208 A CB 1.335 19.976 19.000 -0.598 0.000 1.282 208 A HN 1.531 nan 8.150 nan 0.000 0.401 209 S N 0.122 115.656 115.700 -0.276 0.000 2.651 209 S HA 0.981 5.451 4.470 -0.000 0.000 0.279 209 S C -0.116 174.467 174.600 -0.028 0.000 1.148 209 S CA -0.251 57.873 58.200 -0.127 0.000 0.837 209 S CB 1.606 64.735 63.200 -0.118 0.000 1.138 209 S HN 2.307 nan 8.310 nan 0.000 0.478 210 G N -0.063 108.726 108.800 -0.018 0.000 2.682 210 G HA2 0.701 4.661 3.960 -0.000 0.000 0.290 210 G HA3 0.701 4.661 3.960 -0.000 0.000 0.290 210 G C -0.613 174.260 174.900 -0.045 0.000 1.425 210 G CA -0.158 44.937 45.100 -0.008 0.000 0.807 210 G HN 1.379 nan 8.290 nan 0.000 0.482 211 S N -0.941 114.723 115.700 -0.060 0.000 2.841 211 S HA 0.512 4.981 4.470 -0.000 0.000 0.274 211 S C 1.459 176.032 174.600 -0.045 0.000 1.044 211 S CA -0.211 57.955 58.200 -0.057 0.000 0.952 211 S CB 0.631 63.785 63.200 -0.077 0.000 1.331 211 S HN 0.790 nan 8.310 nan 0.000 0.610 212 L N 0.207 121.420 121.223 -0.018 0.000 2.044 212 L HA 0.238 4.578 4.340 -0.000 0.000 0.205 212 L C 1.911 178.838 176.870 0.094 0.000 1.075 212 L CA 1.835 56.688 54.840 0.022 0.000 0.747 212 L CB -0.824 41.252 42.059 0.028 0.000 0.903 212 L HN 0.892 nan 8.230 nan 0.000 0.435 213 G N -1.475 107.383 108.800 0.097 0.000 3.192 213 G HA2 0.196 4.155 3.960 -0.000 0.000 0.239 213 G HA3 0.196 4.155 3.960 -0.000 0.000 0.239 213 G C 0.529 175.545 174.900 0.194 0.000 1.084 213 G CA 0.378 45.611 45.100 0.221 0.000 0.784 213 G HN 0.439 nan 8.290 nan 0.000 0.540 214 G N 0.641 109.463 108.800 0.036 0.000 2.415 214 G HA2 0.634 4.594 3.960 -0.000 0.000 0.317 214 G HA3 0.634 4.594 3.960 -0.000 0.000 0.317 214 G C -0.498 174.382 174.900 -0.034 0.000 1.152 214 G CA -0.604 44.493 45.100 -0.005 0.000 0.956 214 G HN 0.236 nan 8.290 nan 0.000 0.458 215 R N 1.497 121.980 120.500 -0.030 0.000 2.643 215 R HA 0.567 4.907 4.340 -0.000 0.000 0.269 215 R C -0.961 175.290 176.300 -0.082 0.000 1.037 215 R CA -0.896 55.129 56.100 -0.125 0.000 0.894 215 R CB 2.351 32.406 30.300 -0.409 0.000 1.238 215 R HN 0.795 nan 8.270 nan 0.000 0.459 216 Q N 1.076 120.789 119.800 -0.146 0.000 2.756 216 Q HA 0.421 4.761 4.340 -0.000 0.000 0.295 216 Q C -1.280 174.524 176.000 -0.326 0.000 0.903 216 Q CA -0.988 54.696 55.803 -0.198 0.000 0.768 216 Q CB 1.102 29.717 28.738 -0.206 0.000 1.472 216 Q HN 0.466 nan 8.270 nan 0.000 0.416 217 I N 1.814 122.239 120.570 -0.241 0.000 2.416 217 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 217 I C -0.681 175.289 176.117 -0.245 0.000 1.051 217 I CA -0.234 60.959 61.300 -0.178 0.000 1.375 217 I CB 0.323 38.282 38.000 -0.068 0.000 1.407 217 I HN 0.515 nan 8.210 nan 0.000 0.516 218 H N 6.722 125.796 119.070 0.006 0.000 2.685 218 H HA 0.547 5.103 4.556 -0.000 0.000 0.307 218 H C -0.856 174.465 175.328 -0.011 0.000 1.017 218 H CA -0.477 55.572 56.048 0.003 0.000 1.237 218 H CB 1.006 30.751 29.762 -0.028 0.000 1.409 218 H HN 0.392 nan 8.280 nan 0.000 0.488 219 L N 4.214 125.509 121.223 0.120 0.000 2.346 219 L HA 0.432 4.772 4.340 -0.000 0.000 0.276 219 L C -0.630 176.266 176.870 0.043 0.000 1.006 219 L CA -0.886 53.993 54.840 0.064 0.000 0.817 219 L CB 1.721 43.822 42.059 0.071 0.000 1.272 219 L HN 0.505 nan 8.230 nan 0.000 0.421 220 I N 2.762 123.293 120.570 -0.064 0.000 2.377 220 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 220 I C 0.730 176.884 176.117 0.061 0.000 0.987 220 I CA -0.122 61.089 61.300 -0.148 0.000 1.185 220 I CB 1.737 39.435 38.000 -0.503 0.000 1.341 220 I HN 0.724 nan 8.210 nan 0.000 0.455 221 R N 2.954 123.563 120.500 0.182 0.000 2.191 221 R HA 0.181 4.521 4.340 -0.000 0.000 0.196 221 R C 0.207 176.752 176.300 0.408 0.000 0.991 221 R CA 0.246 56.511 56.100 0.276 0.000 1.075 221 R CB 0.429 30.825 30.300 0.160 0.000 1.040 221 R HN 0.748 nan 8.270 nan 0.000 0.526 222 S N -1.129 114.830 115.700 0.432 0.000 2.565 222 S HA 0.527 4.997 4.470 -0.000 0.000 0.269 222 S C -2.157 172.852 174.600 0.682 0.000 1.153 222 S CA -0.911 57.561 58.200 0.453 0.000 0.835 222 S CB 2.134 65.494 63.200 0.266 0.000 1.122 222 S HN 0.271 nan 8.310 nan 0.000 0.462 223 W N 2.537 124.115 121.300 0.464 0.000 3.473 223 W HA 0.577 5.237 4.660 0.000 0.000 0.324 223 W C -1.403 175.396 176.519 0.466 0.000 1.099 223 W CA -0.413 57.279 57.345 0.579 0.000 1.277 223 W CB 1.240 31.196 29.460 0.827 0.000 1.216 223 W HN 1.125 nan 8.180 nan 0.000 0.423 224 S N 4.635 120.485 115.700 0.249 0.000 2.501 224 S HA 0.883 5.353 4.470 -0.000 0.000 0.301 224 S C -1.291 173.117 174.600 -0.320 0.000 1.096 224 S CA -0.554 57.558 58.200 -0.146 0.000 1.063 224 S CB 2.479 65.643 63.200 -0.060 0.000 1.042 224 S HN 0.589 nan 8.310 nan 0.000 0.494 225 F N 0.893 120.240 119.950 -1.005 0.000 2.608 225 F HA 0.689 5.215 4.527 -0.000 0.000 0.309 225 F C -1.323 173.977 175.800 -0.832 0.000 1.103 225 F CA -0.050 57.354 58.000 -0.993 0.000 0.954 225 F CB 2.128 40.142 39.000 -1.642 0.000 1.267 225 F HN 0.732 nan 8.300 nan 0.000 0.444 226 T N 3.133 116.956 114.554 -1.218 0.000 3.172 226 T HA 0.556 4.906 4.350 -0.000 0.000 0.320 226 T C -1.484 172.698 174.700 -0.864 0.000 1.085 226 T CA -0.872 60.750 62.100 -0.796 0.000 1.052 226 T CB 1.434 70.050 68.868 -0.420 0.000 1.107 226 T HN 0.707 nan 8.240 nan 0.000 0.458 227 S N 1.505 116.865 115.700 -0.567 0.000 2.541 227 S HA 0.871 5.341 4.470 -0.000 0.000 0.280 227 S C -0.885 173.679 174.600 -0.060 0.000 1.112 227 S CA -0.820 57.235 58.200 -0.242 0.000 0.925 227 S CB 2.113 65.252 63.200 -0.101 0.000 1.067 227 S HN 0.536 nan 8.310 nan 0.000 0.479 228 T N 2.704 117.269 114.554 0.019 0.000 2.881 228 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 228 T C -1.364 173.385 174.700 0.082 0.000 1.000 228 T CA -0.491 61.629 62.100 0.033 0.000 0.978 228 T CB 1.274 70.144 68.868 0.004 0.000 0.997 228 T HN 0.709 nan 8.240 nan 0.000 0.443 229 L N 4.552 125.826 121.223 0.084 0.000 2.333 229 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 229 L C -0.831 176.084 176.870 0.075 0.000 1.004 229 L CA -0.815 54.087 54.840 0.104 0.000 0.820 229 L CB 0.724 42.855 42.059 0.121 0.000 1.247 229 L HN 0.500 nan 8.230 nan 0.000 0.416 230 I N 4.379 124.992 120.570 0.072 0.000 2.505 230 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 230 I C 0.536 176.688 176.117 0.057 0.000 1.104 230 I CA 0.244 61.576 61.300 0.054 0.000 1.387 230 I CB 0.488 38.517 38.000 0.047 0.000 1.404 230 I HN 0.738 nan 8.210 nan 0.000 0.528 231 T N 2.103 116.684 114.554 0.045 0.000 3.355 231 T HA 0.531 4.881 4.350 -0.000 0.000 0.376 231 T C 0.158 174.879 174.700 0.035 0.000 1.683 231 T CA -0.612 61.514 62.100 0.043 0.000 1.269 231 T CB 0.652 69.542 68.868 0.037 0.000 1.158 231 T HN 0.747 nan 8.240 nan 0.000 0.703 232 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 68.882 68.868 0.024 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658