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 2dv9_1_C 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 E N 0.526 120.754 120.200 0.047 0.000 2.145 2 E HA 0.595 4.945 4.350 -0.000 0.000 0.262 2 E C -1.115 175.523 176.600 0.065 0.000 0.883 2 E CA -0.168 56.264 56.400 0.054 0.000 0.748 2 E CB 1.194 30.930 29.700 0.060 0.000 1.140 2 E HN 0.573 nan 8.360 nan 0.000 0.417 3 T N 2.269 116.857 114.554 0.056 0.000 2.912 3 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 3 T C -0.931 173.815 174.700 0.078 0.000 1.030 3 T CA -0.559 61.573 62.100 0.055 0.000 1.020 3 T CB 1.681 70.561 68.868 0.021 0.000 1.056 3 T HN 0.209 nan 8.240 nan 0.000 0.480 4 V N 2.979 122.951 119.914 0.098 0.000 2.488 4 V HA 0.647 4.767 4.120 -0.000 0.000 0.293 4 V C -0.606 175.556 176.094 0.114 0.000 1.027 4 V CA -0.740 61.653 62.300 0.154 0.000 0.862 4 V CB 1.574 33.548 31.823 0.251 0.000 1.008 4 V HN 1.066 nan 8.190 nan 0.000 0.428 5 S N 5.179 120.911 115.700 0.052 0.000 2.541 5 S HA 0.960 5.430 4.470 -0.000 0.000 0.280 5 S C -0.999 173.563 174.600 -0.063 0.000 1.112 5 S CA -0.654 57.487 58.200 -0.099 0.000 0.925 5 S CB 2.381 65.498 63.200 -0.138 0.000 1.067 5 S HN 0.948 nan 8.310 nan 0.000 0.479 6 F N -0.266 119.572 119.950 -0.187 0.000 2.754 6 F HA 0.904 5.431 4.527 -0.000 0.000 0.320 6 F C -1.131 174.476 175.800 -0.322 0.000 1.156 6 F CA -1.033 56.785 58.000 -0.303 0.000 0.950 6 F CB 1.132 39.873 39.000 -0.432 0.000 1.388 6 F HN 0.746 nan 8.300 nan 0.000 0.485 7 N N -0.200 118.449 118.700 -0.084 0.000 2.452 7 N HA 0.513 5.253 4.740 -0.000 0.000 0.277 7 N C -2.478 172.881 175.510 -0.251 0.000 1.078 7 N CA -0.451 52.551 53.050 -0.081 0.000 0.947 7 N CB 1.458 39.890 38.487 -0.091 0.000 1.655 7 N HN 0.630 nan 8.380 nan 0.000 0.490 8 F N 2.242 122.243 119.950 0.084 0.000 2.477 8 F HA 0.473 5.000 4.527 -0.000 0.000 0.335 8 F C 1.189 176.862 175.800 -0.210 0.000 1.130 8 F CA -0.776 57.142 58.000 -0.137 0.000 0.948 8 F CB 1.815 40.599 39.000 -0.360 0.000 1.154 8 F HN 0.470 nan 8.300 nan 0.000 0.439 9 N N 0.841 119.514 118.700 -0.046 0.000 2.405 9 N HA 0.027 4.767 4.740 -0.000 0.000 0.175 9 N C -0.316 175.136 175.510 -0.097 0.000 1.051 9 N CA 0.401 53.427 53.050 -0.039 0.000 0.899 9 N CB 0.526 39.003 38.487 -0.016 0.000 1.000 9 N HN 0.561 nan 8.380 nan 0.000 0.451 10 S N -0.651 114.935 115.700 -0.191 0.000 2.558 10 S HA 0.600 5.070 4.470 -0.000 0.000 0.277 10 S C -1.197 173.292 174.600 -0.185 0.000 1.143 10 S CA -0.945 57.153 58.200 -0.170 0.000 0.865 10 S CB 0.717 63.926 63.200 0.015 0.000 1.102 10 S HN -0.039 nan 8.310 nan 0.000 0.454 11 F N 1.187 121.264 119.950 0.212 0.000 2.557 11 F HA 0.905 5.432 4.527 -0.000 0.000 0.336 11 F C 0.738 176.649 175.800 0.185 0.000 1.058 11 F CA -0.429 57.695 58.000 0.208 0.000 0.988 11 F CB 2.017 41.081 39.000 0.106 0.000 1.275 11 F HN 0.956 nan 8.300 nan 0.000 0.488 12 S N -1.060 114.894 115.700 0.424 0.000 2.535 12 S HA 0.458 4.928 4.470 -0.000 0.000 0.272 12 S C -1.348 173.395 174.600 0.239 0.000 1.149 12 S CA -1.138 57.213 58.200 0.251 0.000 0.888 12 S CB 1.282 64.585 63.200 0.172 0.000 1.110 12 S HN 0.635 nan 8.310 nan 0.000 0.463 13 E N 0.765 120.966 120.200 0.002 0.000 2.391 13 E HA 0.483 4.833 4.350 -0.000 0.000 0.255 13 E C 1.138 177.762 176.600 0.040 0.000 1.187 13 E CA 0.114 56.437 56.400 -0.128 0.000 0.941 13 E CB 0.072 29.528 29.700 -0.406 0.000 1.010 13 E HN 1.458 nan 8.360 nan 0.000 0.458 14 G N 1.385 110.222 108.800 0.062 0.000 2.153 14 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.252 14 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.252 14 G C -0.167 174.793 174.900 0.100 0.000 0.994 14 G CA 0.615 45.752 45.100 0.063 0.000 0.698 14 G HN 0.621 nan 8.290 nan 0.000 0.521 15 N N 0.072 118.870 118.700 0.163 0.000 2.442 15 N HA 0.516 5.256 4.740 -0.000 0.000 0.274 15 N C -0.900 174.699 175.510 0.149 0.000 1.002 15 N CA -1.855 51.297 53.050 0.169 0.000 0.910 15 N CB 1.657 40.287 38.487 0.239 0.000 1.244 15 N HN -0.093 nan 8.380 nan 0.000 0.492 16 P HA -0.212 nan 4.420 nan 0.000 0.214 16 P C 1.132 178.424 177.300 -0.013 0.000 1.169 16 P CA 1.372 64.491 63.100 0.031 0.000 0.908 16 P CB 0.141 31.848 31.700 0.011 0.000 0.791 17 A N -1.296 121.530 122.820 0.010 0.000 2.117 17 A HA -0.182 4.138 4.320 -0.000 0.000 0.224 17 A C 1.165 178.668 177.584 -0.134 0.000 1.167 17 A CA 1.483 53.493 52.037 -0.045 0.000 0.664 17 A CB -1.245 17.882 19.000 0.211 0.000 0.811 17 A HN 0.232 nan 8.150 nan 0.000 0.470 18 I N -1.321 119.197 120.570 -0.087 0.000 2.582 18 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 18 I C -0.845 175.048 176.117 -0.375 0.000 1.066 18 I CA -0.639 60.503 61.300 -0.264 0.000 1.053 18 I CB 2.180 39.962 38.000 -0.363 0.000 1.241 18 I HN 0.131 nan 8.210 nan 0.000 0.421 19 N N 4.488 122.930 118.700 -0.431 0.000 2.473 19 N HA 0.594 5.334 4.740 -0.000 0.000 0.291 19 N C -1.490 173.689 175.510 -0.552 0.000 1.083 19 N CA -0.461 52.393 53.050 -0.327 0.000 0.951 19 N CB 1.399 39.770 38.487 -0.192 0.000 1.164 19 N HN 0.249 nan 8.380 nan 0.000 0.480 20 F N 0.847 120.766 119.950 -0.052 0.000 2.508 20 F HA 0.438 4.965 4.527 -0.000 0.000 0.325 20 F C 0.099 175.872 175.800 -0.045 0.000 1.090 20 F CA -0.578 57.389 58.000 -0.054 0.000 0.945 20 F CB 1.763 40.733 39.000 -0.050 0.000 1.156 20 F HN 0.195 nan 8.300 nan 0.000 0.463 21 Q N 1.170 121.040 119.800 0.117 0.000 2.340 21 Q HA 0.605 4.945 4.340 -0.000 0.000 0.276 21 Q C -0.008 176.011 176.000 0.031 0.000 1.048 21 Q CA -0.750 55.083 55.803 0.049 0.000 0.832 21 Q CB 2.830 31.573 28.738 0.007 0.000 1.373 21 Q HN 0.956 nan 8.270 nan 0.000 0.409 22 G N 1.981 110.787 108.800 0.010 0.000 2.525 22 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 22 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 22 G C -0.358 174.540 174.900 -0.003 0.000 1.238 22 G CA 0.053 45.147 45.100 -0.010 0.000 0.926 22 G HN 0.750 nan 8.290 nan 0.000 0.574 23 D N 0.835 121.227 120.400 -0.015 0.000 2.323 23 D HA 0.224 4.864 4.640 -0.000 0.000 0.239 23 D C 1.505 177.801 176.300 -0.007 0.000 1.129 23 D CA 0.465 54.456 54.000 -0.016 0.000 0.865 23 D CB -0.096 40.690 40.800 -0.024 0.000 0.913 23 D HN 0.452 nan 8.370 nan 0.000 0.517 24 V N 0.625 120.550 119.914 0.019 0.000 3.178 24 V HA 0.174 4.294 4.120 -0.000 0.000 0.306 24 V C 0.925 177.006 176.094 -0.022 0.000 1.107 24 V CA 0.349 62.676 62.300 0.045 0.000 1.195 24 V CB 1.063 32.999 31.823 0.188 0.000 0.993 24 V HN 0.265 nan 8.190 nan 0.000 0.493 25 T N 1.748 116.281 114.554 -0.035 0.000 2.977 25 T HA 0.466 4.816 4.350 -0.000 0.000 0.345 25 T C -1.626 173.032 174.700 -0.070 0.000 1.562 25 T CA -0.492 61.547 62.100 -0.101 0.000 1.090 25 T CB 1.538 70.368 68.868 -0.063 0.000 1.383 25 T HN 0.435 nan 8.240 nan 0.000 0.484 26 V N 5.285 125.138 119.914 -0.102 0.000 2.350 26 V HA 0.471 4.591 4.120 -0.000 0.000 0.285 26 V C 0.409 176.506 176.094 0.005 0.000 1.014 26 V CA -0.830 61.461 62.300 -0.015 0.000 0.831 26 V CB 1.079 32.900 31.823 -0.003 0.000 1.000 26 V HN 0.823 nan 8.190 nan 0.000 0.433 27 L N 3.556 124.799 121.223 0.034 0.000 2.452 27 L HA 0.178 4.518 4.340 -0.000 0.000 0.267 27 L C 2.034 178.930 176.870 0.043 0.000 1.188 27 L CA 0.167 55.027 54.840 0.032 0.000 0.821 27 L CB 0.821 42.904 42.059 0.039 0.000 1.102 27 L HN 0.856 nan 8.230 nan 0.000 0.470 28 S N 1.070 116.789 115.700 0.031 0.000 2.413 28 S HA -0.259 4.211 4.470 -0.000 0.000 0.237 28 S C 1.223 175.851 174.600 0.047 0.000 1.044 28 S CA 1.711 59.931 58.200 0.034 0.000 1.024 28 S CB -0.799 62.415 63.200 0.024 0.000 0.829 28 S HN 0.910 nan 8.310 nan 0.000 0.475 29 N N 1.409 120.141 118.700 0.053 0.000 2.515 29 N HA 0.266 5.006 4.740 -0.000 0.000 0.191 29 N C 1.245 176.806 175.510 0.085 0.000 1.182 29 N CA 0.672 53.758 53.050 0.061 0.000 0.879 29 N CB -0.738 37.783 38.487 0.057 0.000 0.984 29 N HN 0.697 nan 8.380 nan 0.000 0.453 30 G N -0.793 108.070 108.800 0.105 0.000 2.179 30 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 30 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 30 G C -0.329 174.722 174.900 0.252 0.000 0.977 30 G CA 0.069 45.263 45.100 0.157 0.000 0.641 30 G HN 0.577 nan 8.290 nan 0.000 0.533 31 N N -0.234 118.585 118.700 0.199 0.000 2.503 31 N HA 0.532 5.272 4.740 -0.000 0.000 0.267 31 N C -0.030 175.586 175.510 0.176 0.000 1.214 31 N CA -0.362 52.821 53.050 0.222 0.000 0.959 31 N CB 0.911 39.481 38.487 0.138 0.000 1.142 31 N HN 0.203 nan 8.380 nan 0.000 0.455 32 I N 1.524 122.159 120.570 0.109 0.000 2.336 32 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 32 I C -0.018 176.093 176.117 -0.010 0.000 0.991 32 I CA -0.257 61.035 61.300 -0.015 0.000 1.227 32 I CB 1.333 39.170 38.000 -0.271 0.000 1.366 32 I HN 0.410 nan 8.210 nan 0.000 0.466 33 Q N 6.382 126.189 119.800 0.011 0.000 2.348 33 Q HA 0.385 4.725 4.340 -0.000 0.000 0.265 33 Q C -0.092 175.921 176.000 0.021 0.000 0.998 33 Q CA -0.523 55.294 55.803 0.023 0.000 0.831 33 Q CB 1.521 30.272 28.738 0.022 0.000 1.251 33 Q HN 0.735 nan 8.270 nan 0.000 0.456 34 L N 1.832 123.073 121.223 0.030 0.000 2.022 34 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 34 L C 1.270 178.155 176.870 0.025 0.000 1.076 34 L CA 0.864 55.710 54.840 0.010 0.000 0.749 34 L CB -0.484 41.549 42.059 -0.044 0.000 0.903 34 L HN 0.636 nan 8.230 nan 0.000 0.439 35 T N -1.536 113.074 114.554 0.094 0.000 2.889 35 T HA 0.144 4.494 4.350 -0.000 0.000 0.291 35 T C -0.012 174.711 174.700 0.038 0.000 0.995 35 T CA -0.722 61.428 62.100 0.082 0.000 1.092 35 T CB 1.295 70.286 68.868 0.204 0.000 0.954 35 T HN 0.083 nan 8.240 nan 0.000 0.506 36 N N 2.894 121.591 118.700 -0.005 0.000 2.444 36 N HA 0.070 4.809 4.740 -0.000 0.000 0.271 36 N C 0.973 176.450 175.510 -0.055 0.000 1.069 36 N CA -0.689 52.345 53.050 -0.026 0.000 0.965 36 N CB 0.837 39.304 38.487 -0.034 0.000 1.092 36 N HN 0.481 nan 8.380 nan 0.000 0.476 37 L N 3.072 124.261 121.223 -0.057 0.000 2.275 37 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 37 L C 1.604 178.387 176.870 -0.145 0.000 1.119 37 L CA 0.911 55.692 54.840 -0.099 0.000 0.790 37 L CB -1.139 40.896 42.059 -0.041 0.000 0.919 37 L HN 0.586 nan 8.230 nan 0.000 0.443 38 N N 0.517 119.166 118.700 -0.086 0.000 2.197 38 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 38 N C 0.786 176.240 175.510 -0.093 0.000 1.030 38 N CA 0.426 53.433 53.050 -0.072 0.000 0.851 38 N CB 0.057 38.527 38.487 -0.028 0.000 1.003 38 N HN 0.340 nan 8.380 nan 0.000 0.430 39 K N 1.235 121.589 120.400 -0.077 0.000 2.336 39 K HA 0.172 4.492 4.320 -0.000 0.000 0.262 39 K C -0.103 176.439 176.600 -0.097 0.000 0.992 39 K CA -0.090 56.154 56.287 -0.070 0.000 0.927 39 K CB 0.913 33.381 32.500 -0.053 0.000 0.956 39 K HN -0.152 nan 8.250 nan 0.000 0.495 40 V N 1.673 121.542 119.914 -0.076 0.000 2.617 40 V HA 0.065 4.185 4.120 -0.000 0.000 0.298 40 V C 0.444 176.498 176.094 -0.068 0.000 1.048 40 V CA -0.712 61.540 62.300 -0.079 0.000 0.964 40 V CB 0.952 32.743 31.823 -0.054 0.000 1.004 40 V HN 0.908 nan 8.190 nan 0.000 0.466 41 N N 1.156 119.813 118.700 -0.071 0.000 2.714 41 N HA -0.181 4.559 4.740 -0.000 0.000 0.252 41 N C 0.295 175.769 175.510 -0.061 0.000 1.014 41 N CA 0.493 53.506 53.050 -0.062 0.000 0.735 41 N CB -0.278 38.180 38.487 -0.049 0.000 0.924 41 N HN 0.741 nan 8.380 nan 0.000 0.540 42 S N 0.133 115.794 115.700 -0.065 0.000 2.572 42 S HA 0.426 4.896 4.470 -0.000 0.000 0.279 42 S C 0.020 174.584 174.600 -0.061 0.000 1.341 42 S CA -0.234 57.932 58.200 -0.057 0.000 1.043 42 S CB 0.969 64.138 63.200 -0.051 0.000 0.887 42 S HN 0.180 nan 8.310 nan 0.000 0.516 43 V N 3.270 123.147 119.914 -0.063 0.000 2.655 43 V HA 0.676 4.796 4.120 -0.000 0.000 0.301 43 V C 0.308 176.359 176.094 -0.072 0.000 1.082 43 V CA -0.438 61.810 62.300 -0.086 0.000 0.899 43 V CB 1.652 33.414 31.823 -0.101 0.000 1.014 43 V HN 1.035 nan 8.190 nan 0.000 0.429 44 G N 4.159 112.911 108.800 -0.080 0.000 2.591 44 G HA2 0.847 4.807 3.960 -0.000 0.000 0.306 44 G HA3 0.847 4.807 3.960 -0.000 0.000 0.306 44 G C -1.137 173.724 174.900 -0.064 0.000 1.334 44 G CA -0.771 44.300 45.100 -0.048 0.000 0.981 44 G HN 0.586 nan 8.290 nan 0.000 0.491 45 R N 0.113 120.596 120.500 -0.028 0.000 2.707 45 R HA 0.710 5.049 4.340 -0.000 0.000 0.272 45 R C -1.822 174.465 176.300 -0.023 0.000 1.011 45 R CA -0.905 55.186 56.100 -0.014 0.000 0.893 45 R CB 2.770 33.066 30.300 -0.007 0.000 1.233 45 R HN 0.478 nan 8.270 nan 0.000 0.464 46 V N 3.644 123.522 119.914 -0.060 0.000 2.789 46 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 46 V C -1.474 174.478 176.094 -0.236 0.000 1.073 46 V CA -0.703 61.458 62.300 -0.232 0.000 0.921 46 V CB 2.034 33.658 31.823 -0.331 0.000 1.009 46 V HN 0.581 nan 8.190 nan 0.000 0.426 47 L N 5.286 126.341 121.223 -0.281 0.000 2.388 47 L HA 0.497 4.837 4.340 -0.000 0.000 0.264 47 L C -1.373 175.431 176.870 -0.110 0.000 0.998 47 L CA -0.921 53.792 54.840 -0.211 0.000 0.817 47 L CB 2.251 44.184 42.059 -0.210 0.000 1.338 47 L HN 0.748 nan 8.230 nan 0.000 0.414 48 Y N 1.746 121.994 120.300 -0.086 0.000 2.531 48 Y HA 0.206 4.756 4.550 -0.000 0.000 0.347 48 Y C 1.097 176.912 175.900 -0.142 0.000 1.024 48 Y CA 0.010 58.041 58.100 -0.116 0.000 1.306 48 Y CB 1.311 39.685 38.460 -0.144 0.000 1.149 48 Y HN 0.745 nan 8.280 nan 0.000 0.527 49 A N 6.651 129.187 122.820 -0.473 0.000 1.915 49 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 49 A C 1.489 178.843 177.584 -0.383 0.000 1.198 49 A CA 1.691 53.494 52.037 -0.389 0.000 0.647 49 A CB -0.610 18.189 19.000 -0.335 0.000 0.825 49 A HN 0.798 nan 8.150 nan 0.000 0.456 50 M N 1.945 121.176 119.600 -0.616 0.000 2.194 50 M HA 0.190 4.670 4.480 -0.000 0.000 0.347 50 M C -2.363 173.878 176.300 -0.099 0.000 1.439 50 M CA -2.118 52.991 55.300 -0.318 0.000 1.131 50 M CB 0.755 33.181 32.600 -0.291 0.000 1.733 50 M HN 0.086 nan 8.290 nan 0.000 0.467 51 P HA 0.101 nan 4.420 nan 0.000 0.268 51 P C -1.118 176.232 177.300 0.083 0.000 1.205 51 P CA -0.234 62.871 63.100 0.008 0.000 0.771 51 P CB 0.711 32.389 31.700 -0.037 0.000 0.858 52 V N 4.334 124.337 119.914 0.148 0.000 2.483 52 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 52 V C 1.024 177.213 176.094 0.159 0.000 1.035 52 V CA -0.702 61.728 62.300 0.216 0.000 0.896 52 V CB 1.361 33.418 31.823 0.390 0.000 0.986 52 V HN 0.511 nan 8.190 nan 0.000 0.447 53 R N 4.336 124.914 120.500 0.130 0.000 2.296 53 R HA 0.311 4.651 4.340 -0.000 0.000 0.327 53 R C 1.031 177.417 176.300 0.142 0.000 1.137 53 R CA -0.238 55.900 56.100 0.063 0.000 1.020 53 R CB 0.262 30.575 30.300 0.022 0.000 1.110 53 R HN 0.891 nan 8.270 nan 0.000 0.499 54 I N 2.174 122.851 120.570 0.178 0.000 3.059 54 I HA 0.205 4.375 4.170 -0.000 0.000 0.270 54 I C 0.088 176.448 176.117 0.405 0.000 1.238 54 I CA -0.145 61.348 61.300 0.323 0.000 1.478 54 I CB -0.074 38.149 38.000 0.372 0.000 1.097 54 I HN 0.375 nan 8.210 nan 0.000 0.455 55 W N 0.415 121.781 121.300 0.110 0.000 3.146 55 W HA 0.597 5.257 4.660 -0.000 0.000 0.319 55 W C -1.729 174.832 176.519 0.070 0.000 1.258 55 W CA -1.203 56.198 57.345 0.092 0.000 1.189 55 W CB 0.710 30.221 29.460 0.086 0.000 1.412 55 W HN -0.216 nan 8.180 nan 0.000 0.567 56 S N 1.071 116.985 115.700 0.356 0.000 2.437 56 S HA 0.338 4.808 4.470 -0.000 0.000 0.305 56 S C 0.906 175.689 174.600 0.304 0.000 1.109 56 S CA 0.156 58.449 58.200 0.156 0.000 1.099 56 S CB 1.296 64.574 63.200 0.131 0.000 1.004 56 S HN 0.584 nan 8.310 nan 0.000 0.475 57 S N 3.963 119.713 115.700 0.084 0.000 2.607 57 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 57 S C 1.471 176.162 174.600 0.152 0.000 0.969 57 S CA 0.296 58.634 58.200 0.229 0.000 0.927 57 S CB -0.080 63.158 63.200 0.063 0.000 0.772 57 S HN 0.812 nan 8.310 nan 0.000 0.533 58 A N 2.019 124.901 122.820 0.103 0.000 1.956 58 A HA 0.173 4.493 4.320 -0.000 0.000 0.212 58 A C 2.346 179.982 177.584 0.086 0.000 1.188 58 A CA 1.191 53.273 52.037 0.075 0.000 0.675 58 A CB -0.731 18.296 19.000 0.045 0.000 0.845 58 A HN 0.659 nan 8.150 nan 0.000 0.455 59 T N -5.929 108.689 114.554 0.107 0.000 3.000 59 T HA 0.426 4.776 4.350 -0.000 0.000 0.248 59 T C 1.513 176.282 174.700 0.115 0.000 1.034 59 T CA 1.223 63.381 62.100 0.097 0.000 1.060 59 T CB 0.449 69.370 68.868 0.087 0.000 0.983 59 T HN 1.655 nan 8.240 nan 0.000 0.482 60 G N 1.749 110.654 108.800 0.176 0.000 2.217 60 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 60 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 60 G C -0.033 174.964 174.900 0.162 0.000 0.990 60 G CA -0.068 45.132 45.100 0.167 0.000 0.627 60 G HN 0.706 nan 8.290 nan 0.000 0.522 61 N N -0.153 118.647 118.700 0.165 0.000 2.441 61 N HA 0.391 5.131 4.740 -0.000 0.000 0.251 61 N C -0.215 175.432 175.510 0.229 0.000 1.242 61 N CA 0.445 53.587 53.050 0.153 0.000 0.898 61 N CB 1.208 39.771 38.487 0.127 0.000 1.100 61 N HN 0.152 nan 8.380 nan 0.000 0.443 62 V N 0.919 120.953 119.914 0.200 0.000 2.680 62 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 62 V C 0.115 176.360 176.094 0.250 0.000 1.052 62 V CA -0.911 61.552 62.300 0.272 0.000 0.908 62 V CB 1.633 33.595 31.823 0.232 0.000 1.001 62 V HN 0.788 nan 8.190 nan 0.000 0.431 63 A N 2.894 125.899 122.820 0.308 0.000 2.287 63 A HA 0.761 5.081 4.320 -0.000 0.000 0.273 63 A C 0.304 178.077 177.584 0.315 0.000 1.091 63 A CA -0.143 52.062 52.037 0.279 0.000 0.817 63 A CB 0.603 19.788 19.000 0.307 0.000 1.069 63 A HN 0.755 nan 8.150 nan 0.000 0.492 64 S N -0.755 115.069 115.700 0.206 0.000 2.621 64 S HA 0.858 5.328 4.470 -0.000 0.000 0.302 64 S C -0.943 173.753 174.600 0.160 0.000 1.093 64 S CA -0.243 58.025 58.200 0.114 0.000 1.017 64 S CB 1.051 64.240 63.200 -0.017 0.000 1.077 64 S HN 1.023 nan 8.310 nan 0.000 0.517 65 F N 0.331 120.316 119.950 0.058 0.000 2.693 65 F HA 0.815 5.342 4.527 -0.000 0.000 0.309 65 F C -2.060 173.646 175.800 -0.157 0.000 1.129 65 F CA -1.450 56.451 58.000 -0.166 0.000 0.948 65 F CB 0.757 39.565 39.000 -0.321 0.000 1.315 65 F HN 0.421 nan 8.300 nan 0.000 0.447 66 L N 1.998 123.245 121.223 0.040 0.000 2.409 66 L HA 0.850 5.190 4.340 -0.000 0.000 0.272 66 L C -1.139 175.678 176.870 -0.088 0.000 0.980 66 L CA 0.062 54.912 54.840 0.017 0.000 0.826 66 L CB 1.973 43.989 42.059 -0.073 0.000 1.268 66 L HN 1.068 nan 8.230 nan 0.000 0.407 67 T N 2.925 117.529 114.554 0.084 0.000 2.933 67 T HA 0.800 5.150 4.350 -0.000 0.000 0.305 67 T C -1.245 173.543 174.700 0.147 0.000 1.092 67 T CA -0.267 61.896 62.100 0.106 0.000 1.008 67 T CB 1.187 70.255 68.868 0.334 0.000 1.102 67 T HN 0.714 nan 8.240 nan 0.000 0.469 68 S N 2.960 118.767 115.700 0.177 0.000 2.542 68 S HA 0.947 5.417 4.470 -0.000 0.000 0.293 68 S C -1.430 173.373 174.600 0.337 0.000 1.089 68 S CA -0.691 57.552 58.200 0.072 0.000 0.961 68 S CB 1.036 64.246 63.200 0.016 0.000 1.062 68 S HN 0.723 nan 8.310 nan 0.000 0.483 69 F N -0.948 119.130 119.950 0.214 0.000 2.693 69 F HA 0.812 5.339 4.527 -0.000 0.000 0.309 69 F C -0.669 175.169 175.800 0.063 0.000 1.129 69 F CA -1.077 57.062 58.000 0.232 0.000 0.948 69 F CB 0.788 39.955 39.000 0.277 0.000 1.315 69 F HN 0.499 nan 8.300 nan 0.000 0.447 70 S N 1.570 117.449 115.700 0.299 0.000 2.536 70 S HA 0.932 5.402 4.470 -0.000 0.000 0.298 70 S C -1.201 173.493 174.600 0.156 0.000 1.083 70 S CA -0.578 57.665 58.200 0.072 0.000 0.995 70 S CB 2.142 65.348 63.200 0.010 0.000 1.058 70 S HN 1.331 nan 8.310 nan 0.000 0.488 71 F N -1.224 118.752 119.950 0.043 0.000 2.685 71 F HA 0.849 5.376 4.527 -0.000 0.000 0.315 71 F C -0.921 174.897 175.800 0.029 0.000 1.126 71 F CA -1.062 56.936 58.000 -0.002 0.000 0.950 71 F CB 1.337 40.301 39.000 -0.060 0.000 1.360 71 F HN 0.752 nan 8.300 nan 0.000 0.469 72 E N 2.065 122.505 120.200 0.400 0.000 2.290 72 E HA 0.518 4.868 4.350 -0.000 0.000 0.274 72 E C -1.887 174.887 176.600 0.290 0.000 0.889 72 E CA -0.889 55.676 56.400 0.274 0.000 0.760 72 E CB 2.051 31.828 29.700 0.128 0.000 1.206 72 E HN 0.827 nan 8.360 nan 0.000 0.419 73 M N 3.791 123.554 119.600 0.272 0.000 2.253 73 M HA 0.391 4.871 4.480 -0.000 0.000 0.314 73 M C -0.831 175.515 176.300 0.077 0.000 1.019 73 M CA -0.623 54.774 55.300 0.162 0.000 0.932 73 M CB 2.081 34.821 32.600 0.232 0.000 1.606 73 M HN 0.239 nan 8.290 nan 0.000 0.430 74 K N 2.058 122.463 120.400 0.009 0.000 2.427 74 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 74 K C -1.328 175.263 176.600 -0.015 0.000 0.931 74 K CA -0.676 55.614 56.287 0.006 0.000 0.793 74 K CB 1.758 34.266 32.500 0.013 0.000 1.211 74 K HN 0.486 nan 8.250 nan 0.000 0.426 75 D N 2.455 122.857 120.400 0.003 0.000 2.362 75 D HA 0.206 4.846 4.640 -0.000 0.000 0.238 75 D C -0.036 176.276 176.300 0.021 0.000 1.212 75 D CA 0.418 54.426 54.000 0.013 0.000 0.902 75 D CB 0.462 41.274 40.800 0.020 0.000 1.180 75 D HN 0.516 nan 8.370 nan 0.000 0.445 76 I N -3.178 117.420 120.570 0.046 0.000 2.644 76 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 76 I C -0.803 175.354 176.117 0.067 0.000 1.180 76 I CA -1.196 60.145 61.300 0.067 0.000 1.040 76 I CB 1.981 40.047 38.000 0.110 0.000 1.255 76 I HN 0.041 nan 8.210 nan 0.000 0.422 77 K N 3.660 124.068 120.400 0.014 0.000 2.270 77 K HA 0.285 4.605 4.320 -0.000 0.000 0.276 77 K C -0.751 175.753 176.600 -0.160 0.000 1.023 77 K CA -0.140 56.112 56.287 -0.058 0.000 0.955 77 K CB 0.803 33.271 32.500 -0.052 0.000 0.975 77 K HN 0.738 nan 8.250 nan 0.000 0.471 78 D N 3.214 123.355 120.400 -0.431 0.000 2.892 78 D HA 0.141 4.781 4.640 -0.000 0.000 0.291 78 D C -1.089 174.997 176.300 -0.356 0.000 1.341 78 D CA -0.199 53.614 54.000 -0.313 0.000 0.844 78 D CB -0.013 40.621 40.800 -0.277 0.000 1.093 78 D HN 0.298 nan 8.370 nan 0.000 0.480 79 Y N 0.312 120.612 120.300 0.001 0.000 2.432 79 Y HA 0.345 4.895 4.550 -0.000 0.000 0.322 79 Y C 1.004 176.910 175.900 0.011 0.000 1.246 79 Y CA -1.065 57.036 58.100 0.002 0.000 1.268 79 Y CB 0.659 39.115 38.460 -0.006 0.000 1.276 79 Y HN -0.135 nan 8.280 nan 0.000 0.499 80 D N 1.446 121.967 120.400 0.201 0.000 2.345 80 D HA 0.184 4.824 4.640 -0.000 0.000 0.247 80 D C -2.621 173.756 176.300 0.128 0.000 1.108 80 D CA -1.817 52.267 54.000 0.141 0.000 0.894 80 D CB 1.264 42.145 40.800 0.134 0.000 1.203 80 D HN 0.161 nan 8.370 nan 0.000 0.430 81 P HA 0.271 nan 4.420 nan 0.000 0.268 81 P C -1.265 176.122 177.300 0.145 0.000 1.485 81 P CA 0.023 63.184 63.100 0.103 0.000 1.102 81 P CB 0.508 32.261 31.700 0.090 0.000 1.501 82 A N 2.788 125.680 122.820 0.120 0.000 2.599 82 A HA 0.486 4.806 4.320 -0.000 0.000 0.290 82 A C -0.261 177.444 177.584 0.202 0.000 1.101 82 A CA -0.443 51.690 52.037 0.160 0.000 0.674 82 A CB 0.931 19.972 19.000 0.069 0.000 1.277 82 A HN 0.241 nan 8.150 nan 0.000 0.419 83 D N -0.804 119.732 120.400 0.226 0.000 2.423 83 D HA 0.445 5.085 4.640 -0.000 0.000 0.208 83 D C 0.676 177.075 176.300 0.164 0.000 1.068 83 D CA 1.525 55.619 54.000 0.156 0.000 0.860 83 D CB 0.917 41.752 40.800 0.058 0.000 0.992 83 D HN 1.270 nan 8.370 nan 0.000 0.504 84 G N -0.190 108.705 108.800 0.159 0.000 2.361 84 G HA2 0.110 4.070 3.960 -0.000 0.000 0.331 84 G HA3 0.110 4.070 3.960 -0.000 0.000 0.331 84 G C -1.613 173.167 174.900 -0.200 0.000 1.324 84 G CA -1.003 44.144 45.100 0.078 0.000 0.984 84 G HN 0.021 nan 8.290 nan 0.000 0.586 85 I N 0.176 120.678 120.570 -0.113 0.000 2.740 85 I HA 0.754 4.924 4.170 -0.000 0.000 0.303 85 I C -0.294 175.821 176.117 -0.004 0.000 1.044 85 I CA -1.076 60.123 61.300 -0.168 0.000 1.064 85 I CB 2.248 40.076 38.000 -0.287 0.000 1.249 85 I HN 0.601 nan 8.210 nan 0.000 0.433 86 I N 4.342 124.915 120.570 0.006 0.000 2.571 86 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 86 I C -1.584 174.656 176.117 0.205 0.000 1.115 86 I CA -0.626 60.716 61.300 0.069 0.000 1.045 86 I CB 1.992 39.921 38.000 -0.118 0.000 1.238 86 I HN 0.430 nan 8.210 nan 0.000 0.424 87 F N 9.903 129.934 119.950 0.134 0.000 2.424 87 F HA 0.587 5.114 4.527 -0.000 0.000 0.356 87 F C -1.096 174.775 175.800 0.119 0.000 1.110 87 F CA -0.659 57.319 58.000 -0.038 0.000 1.161 87 F CB 0.569 39.622 39.000 0.088 0.000 1.115 87 F HN 0.294 nan 8.300 nan 0.000 0.507 88 F N 5.497 124.968 119.950 -0.800 0.000 2.650 88 F HA 0.849 5.376 4.527 -0.000 0.000 0.320 88 F C -1.828 173.550 175.800 -0.705 0.000 1.091 88 F CA -2.324 55.319 58.000 -0.595 0.000 0.962 88 F CB 0.940 39.739 39.000 -0.334 0.000 1.363 88 F HN 0.227 nan 8.300 nan 0.000 0.482 89 I N 1.638 121.905 120.570 -0.505 0.000 2.545 89 I HA 0.844 5.014 4.170 -0.000 0.000 0.292 89 I C -0.506 175.380 176.117 -0.385 0.000 1.040 89 I CA -0.938 59.912 61.300 -0.750 0.000 1.068 89 I CB 1.703 39.255 38.000 -0.746 0.000 1.251 89 I HN 1.070 nan 8.210 nan 0.000 0.424 90 A N 6.007 128.561 122.820 -0.443 0.000 2.564 90 A HA 0.831 5.151 4.320 -0.000 0.000 0.291 90 A C -3.019 174.401 177.584 -0.273 0.000 1.102 90 A CA -1.497 50.389 52.037 -0.251 0.000 0.660 90 A CB 1.294 20.294 19.000 0.000 0.000 1.283 90 A HN 0.378 nan 8.150 nan 0.000 0.430 91 P HA 0.038 nan 4.420 nan 0.000 0.267 91 P C 0.484 177.709 177.300 -0.127 0.000 1.201 91 P CA 0.461 63.459 63.100 -0.169 0.000 0.775 91 P CB 0.350 31.991 31.700 -0.098 0.000 0.854 92 E N 1.723 121.859 120.200 -0.106 0.000 2.472 92 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 92 E C 0.268 176.826 176.600 -0.071 0.000 1.046 92 E CA 0.906 57.249 56.400 -0.096 0.000 0.871 92 E CB -0.495 29.156 29.700 -0.082 0.000 0.806 92 E HN 0.486 nan 8.360 nan 0.000 0.533 93 D N 0.957 121.328 120.400 -0.049 0.000 2.402 93 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 93 D C 0.322 176.611 176.300 -0.017 0.000 1.128 93 D CA -0.258 53.724 54.000 -0.030 0.000 0.833 93 D CB -0.017 40.774 40.800 -0.015 0.000 0.971 93 D HN -0.078 nan 8.370 nan 0.000 0.503 94 T N 0.833 115.375 114.554 -0.020 0.000 2.933 94 T HA 0.019 4.369 4.350 -0.000 0.000 0.306 94 T C -0.215 174.489 174.700 0.007 0.000 1.045 94 T CA 0.517 62.624 62.100 0.012 0.000 1.143 94 T CB 0.563 69.461 68.868 0.049 0.000 1.003 94 T HN 0.071 nan 8.240 nan 0.000 0.540 95 Q N 2.866 122.668 119.800 0.003 0.000 2.501 95 Q HA 0.413 4.753 4.340 -0.000 0.000 0.288 95 Q C -0.265 175.712 176.000 -0.039 0.000 1.051 95 Q CA -0.816 54.979 55.803 -0.014 0.000 0.788 95 Q CB 1.865 30.595 28.738 -0.014 0.000 1.469 95 Q HN 0.719 nan 8.270 nan 0.000 0.416 96 I N 2.835 123.373 120.570 -0.054 0.000 2.683 96 I HA 0.001 4.171 4.170 -0.000 0.000 0.286 96 I C -1.839 174.235 176.117 -0.072 0.000 1.175 96 I CA -1.180 60.068 61.300 -0.087 0.000 1.429 96 I CB 0.003 37.956 38.000 -0.079 0.000 1.371 96 I HN 0.167 nan 8.210 nan 0.000 0.569 97 P HA -0.040 nan 4.420 nan 0.000 0.260 97 P C -0.473 176.800 177.300 -0.045 0.000 1.172 97 P CA -0.055 63.009 63.100 -0.061 0.000 0.760 97 P CB 0.413 32.067 31.700 -0.076 0.000 0.773 98 A N 4.186 126.988 122.820 -0.029 0.000 2.566 98 A HA 0.386 4.706 4.320 -0.000 0.000 0.245 98 A C 1.482 179.053 177.584 -0.022 0.000 1.056 98 A CA 0.551 52.574 52.037 -0.023 0.000 0.757 98 A CB -1.147 17.844 19.000 -0.015 0.000 0.979 98 A HN 0.930 nan 8.150 nan 0.000 0.508 99 G N 2.117 110.903 108.800 -0.023 0.000 2.295 99 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.287 99 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.287 99 G C 0.423 175.309 174.900 -0.024 0.000 1.055 99 G CA 0.623 45.710 45.100 -0.021 0.000 0.922 99 G HN 1.827 nan 8.290 nan 0.000 0.503 100 S N -0.731 114.948 115.700 -0.035 0.000 2.549 100 S HA 0.367 4.837 4.470 -0.000 0.000 0.286 100 S C 1.793 176.371 174.600 -0.037 0.000 1.314 100 S CA 0.071 58.244 58.200 -0.044 0.000 1.062 100 S CB 0.119 63.278 63.200 -0.069 0.000 0.865 100 S HN 1.189 nan 8.310 nan 0.000 0.498 101 I N 3.007 123.560 120.570 -0.028 0.000 3.812 101 I HA 0.391 4.561 4.170 -0.000 0.000 0.320 101 I C 1.279 177.377 176.117 -0.032 0.000 1.276 101 I CA -0.048 61.240 61.300 -0.021 0.000 1.164 101 I CB -1.126 36.874 38.000 0.000 0.000 1.009 101 I HN 0.838 nan 8.210 nan 0.000 0.431 102 G N 2.175 110.944 108.800 -0.051 0.000 2.685 102 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.329 102 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.329 102 G C 0.907 175.777 174.900 -0.050 0.000 1.271 102 G CA 0.958 46.016 45.100 -0.070 0.000 1.003 102 G HN 1.372 nan 8.290 nan 0.000 0.549 103 G N -0.900 107.869 108.800 -0.052 0.000 2.632 103 G HA2 0.091 4.051 3.960 -0.000 0.000 0.322 103 G HA3 0.091 4.051 3.960 -0.000 0.000 0.322 103 G C 1.968 176.869 174.900 0.003 0.000 1.326 103 G CA 2.370 47.446 45.100 -0.040 0.000 0.986 103 G HN 2.425 nan 8.290 nan 0.000 0.541 104 G N -0.489 108.364 108.800 0.089 0.000 2.564 104 G HA2 0.097 4.057 3.960 -0.000 0.000 0.217 104 G HA3 0.097 4.057 3.960 -0.000 0.000 0.217 104 G C 1.750 176.710 174.900 0.100 0.000 1.120 104 G CA 2.314 47.550 45.100 0.227 0.000 0.752 104 G HN 1.883 nan 8.290 nan 0.000 0.558 105 T N -1.722 112.830 114.554 -0.003 0.000 3.100 105 T HA 0.207 4.557 4.350 -0.000 0.000 0.253 105 T C 1.646 176.208 174.700 -0.230 0.000 1.118 105 T CA 0.388 62.390 62.100 -0.162 0.000 1.058 105 T CB -0.182 68.619 68.868 -0.111 0.000 0.953 105 T HN 0.436 nan 8.240 nan 0.000 0.515 106 L N 0.116 121.227 121.223 -0.187 0.000 4.739 106 L HA -0.260 4.080 4.340 -0.000 0.000 0.437 106 L C 1.453 178.117 176.870 -0.344 0.000 1.117 106 L CA 0.648 55.335 54.840 -0.254 0.000 0.970 106 L CB -2.369 39.528 42.059 -0.271 0.000 1.965 106 L HN 0.701 nan 8.230 nan 0.000 0.872 107 G N -0.868 107.747 108.800 -0.308 0.000 2.147 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 107 G C 0.476 175.089 174.900 -0.479 0.000 1.005 107 G CA 0.607 45.510 45.100 -0.328 0.000 0.713 107 G HN 1.062 nan 8.290 nan 0.000 0.515 108 V N -3.489 116.075 119.914 -0.584 0.000 3.426 108 V HA 0.625 4.745 4.120 -0.000 0.000 0.271 108 V C 1.001 176.769 176.094 -0.544 0.000 1.530 108 V CA 1.352 63.154 62.300 -0.830 0.000 1.021 108 V CB 0.293 31.165 31.823 -1.585 0.000 0.824 108 V HN 1.407 nan 8.190 nan 0.000 0.432 109 S N 1.514 117.016 115.700 -0.331 0.000 2.798 109 S HA 0.718 5.188 4.470 -0.000 0.000 0.312 109 S C -0.580 173.970 174.600 -0.083 0.000 1.122 109 S CA 0.065 58.206 58.200 -0.099 0.000 0.949 109 S CB 1.970 65.133 63.200 -0.061 0.000 1.235 109 S HN 0.608 nan 8.310 nan 0.000 0.552 110 D N -0.635 119.750 120.400 -0.025 0.000 2.529 110 D HA 0.371 5.011 4.640 -0.000 0.000 0.273 110 D C 1.045 177.363 176.300 0.030 0.000 1.197 110 D CA -0.550 53.448 54.000 -0.004 0.000 1.070 110 D CB -0.628 40.180 40.800 0.014 0.000 1.134 110 D HN 0.389 nan 8.370 nan 0.000 0.590 111 T N -0.671 113.918 114.554 0.059 0.000 2.737 111 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 111 T C 1.371 176.195 174.700 0.206 0.000 1.040 111 T CA 1.172 63.343 62.100 0.119 0.000 1.142 111 T CB -0.142 68.769 68.868 0.072 0.000 0.861 111 T HN 0.344 nan 8.240 nan 0.000 0.456 112 K N 0.558 121.047 120.400 0.147 0.000 2.366 112 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 112 K C 1.482 178.224 176.600 0.237 0.000 1.044 112 K CA 0.632 57.026 56.287 0.178 0.000 0.973 112 K CB -0.334 32.222 32.500 0.093 0.000 0.767 112 K HN 0.492 nan 8.250 nan 0.000 0.475 113 G N 1.008 109.866 108.800 0.097 0.000 2.270 113 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.224 113 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.224 113 G C -0.142 174.721 174.900 -0.062 0.000 1.079 113 G CA 0.093 45.089 45.100 -0.173 0.000 0.807 113 G HN 0.566 nan 8.290 nan 0.000 0.492 114 A N -1.102 121.724 122.820 0.009 0.000 2.498 114 A HA 1.175 5.495 4.320 -0.000 0.000 0.298 114 A C 0.418 178.072 177.584 0.117 0.000 1.075 114 A CA -0.006 52.059 52.037 0.046 0.000 0.714 114 A CB 1.959 20.970 19.000 0.017 0.000 1.299 114 A HN 2.194 nan 8.150 nan 0.000 0.407 115 G N -0.730 108.170 108.800 0.168 0.000 2.441 115 G HA2 0.464 4.424 3.960 -0.000 0.000 0.294 115 G HA3 0.464 4.424 3.960 -0.000 0.000 0.294 115 G C -1.685 173.364 174.900 0.249 0.000 1.393 115 G CA -0.668 44.593 45.100 0.269 0.000 0.796 115 G HN 0.995 nan 8.290 nan 0.000 0.494 116 H N -0.103 119.087 119.070 0.201 0.000 2.685 116 H HA 0.606 5.162 4.556 -0.000 0.000 0.286 116 H C -0.738 174.730 175.328 0.235 0.000 1.102 116 H CA -0.697 55.406 56.048 0.092 0.000 1.254 116 H CB 0.167 29.967 29.762 0.064 0.000 1.397 116 H HN 0.620 nan 8.280 nan 0.000 0.473 117 F N 1.751 121.740 119.950 0.064 0.000 2.843 117 F HA 0.381 4.908 4.527 -0.000 0.000 0.323 117 F C -2.617 173.169 175.800 -0.022 0.000 1.142 117 F CA -1.130 56.855 58.000 -0.025 0.000 0.925 117 F CB 0.310 39.326 39.000 0.028 0.000 1.277 117 F HN 0.028 nan 8.300 nan 0.000 0.446 118 V N 1.607 121.537 119.914 0.028 0.000 2.656 118 V HA 0.995 5.115 4.120 -0.000 0.000 0.307 118 V C 0.018 176.199 176.094 0.145 0.000 1.051 118 V CA 0.063 62.345 62.300 -0.031 0.000 0.893 118 V CB 1.319 33.104 31.823 -0.063 0.000 0.999 118 V HN 1.428 nan 8.190 nan 0.000 0.426 119 G N 2.488 111.394 108.800 0.178 0.000 2.576 119 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 119 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 119 G C -2.006 173.001 174.900 0.179 0.000 1.442 119 G CA -0.492 44.723 45.100 0.192 0.000 0.792 119 G HN 0.521 nan 8.290 nan 0.000 0.491 120 V N 1.200 121.247 119.914 0.222 0.000 2.357 120 V HA 0.483 4.603 4.120 -0.000 0.000 0.284 120 V C 0.024 176.041 176.094 -0.127 0.000 1.018 120 V CA -0.683 61.670 62.300 0.089 0.000 0.841 120 V CB 0.981 32.952 31.823 0.247 0.000 0.991 120 V HN 0.921 nan 8.190 nan 0.000 0.437 121 E N 3.964 123.991 120.200 -0.290 0.000 2.214 121 E HA 0.635 4.985 4.350 -0.000 0.000 0.274 121 E C -1.601 174.573 176.600 -0.709 0.000 0.977 121 E CA -0.722 55.479 56.400 -0.332 0.000 0.827 121 E CB 1.738 31.364 29.700 -0.122 0.000 1.130 121 E HN 0.419 nan 8.360 nan 0.000 0.394 122 F N 1.560 121.466 119.950 -0.074 0.000 2.453 122 F HA 0.235 4.762 4.527 -0.000 0.000 0.358 122 F C -0.189 175.617 175.800 0.011 0.000 1.129 122 F CA -0.893 57.045 58.000 -0.102 0.000 1.200 122 F CB 1.004 39.873 39.000 -0.219 0.000 1.431 122 F HN 0.418 nan 8.300 nan 0.000 0.503 123 D N 1.319 121.706 120.400 -0.022 0.000 2.312 123 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 123 D C 1.044 177.363 176.300 0.032 0.000 1.150 123 D CA 0.331 54.275 54.000 -0.093 0.000 0.870 123 D CB 1.595 42.116 40.800 -0.464 0.000 1.153 123 D HN 0.549 nan 8.370 nan 0.000 0.457 124 T N 0.656 115.303 114.554 0.156 0.000 3.044 124 T HA 0.123 4.473 4.350 -0.000 0.000 0.260 124 T C 0.008 174.844 174.700 0.226 0.000 1.019 124 T CA -0.337 61.878 62.100 0.192 0.000 0.921 124 T CB -0.090 68.906 68.868 0.213 0.000 1.053 124 T HN 0.335 nan 8.240 nan 0.000 0.533 125 Y N 1.165 121.536 120.300 0.118 0.000 2.421 125 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 125 Y C -0.714 175.286 175.900 0.168 0.000 0.996 125 Y CA -1.360 56.816 58.100 0.126 0.000 1.046 125 Y CB 2.317 40.842 38.460 0.108 0.000 1.226 125 Y HN 0.024 nan 8.280 nan 0.000 0.445 126 S N 5.012 120.462 115.700 -0.418 0.000 2.411 126 S HA 0.307 4.777 4.470 -0.000 0.000 0.304 126 S C -1.015 173.534 174.600 -0.086 0.000 1.098 126 S CA -0.465 57.650 58.200 -0.142 0.000 1.068 126 S CB -0.857 62.252 63.200 -0.151 0.000 1.032 126 S HN 0.678 nan 8.310 nan 0.000 0.511 127 N N 2.773 121.607 118.700 0.222 0.000 2.420 127 N HA 0.166 4.906 4.740 -0.000 0.000 0.249 127 N C 1.099 176.646 175.510 0.062 0.000 1.033 127 N CA -0.234 52.949 53.050 0.222 0.000 0.944 127 N CB 1.508 40.162 38.487 0.278 0.000 1.113 127 N HN 0.609 nan 8.380 nan 0.000 0.502 128 S N 1.586 117.288 115.700 0.003 0.000 2.423 128 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 128 S C 1.410 175.962 174.600 -0.080 0.000 1.014 128 S CA 0.600 58.784 58.200 -0.026 0.000 0.965 128 S CB -0.189 62.998 63.200 -0.022 0.000 0.785 128 S HN 0.694 nan 8.310 nan 0.000 0.495 129 E N 0.504 120.571 120.200 -0.221 0.000 2.409 129 E HA -0.150 4.199 4.350 -0.000 0.000 0.198 129 E C 0.162 176.575 176.600 -0.311 0.000 1.024 129 E CA 0.813 57.005 56.400 -0.346 0.000 0.861 129 E CB -0.459 28.899 29.700 -0.570 0.000 0.788 129 E HN 0.757 nan 8.360 nan 0.000 0.521 130 Y N 0.693 121.027 120.300 0.056 0.000 2.682 130 Y HA 0.326 4.876 4.550 -0.000 0.000 0.251 130 Y C 0.097 176.021 175.900 0.039 0.000 1.172 130 Y CA -1.338 56.794 58.100 0.052 0.000 1.186 130 Y CB -0.214 38.290 38.460 0.074 0.000 1.216 130 Y HN -0.060 nan 8.280 nan 0.000 0.540 131 N N 1.292 120.063 118.700 0.119 0.000 2.735 131 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 131 N C -0.938 174.596 175.510 0.040 0.000 1.083 131 N CA 0.925 54.011 53.050 0.061 0.000 0.703 131 N CB -0.600 37.918 38.487 0.052 0.000 1.005 131 N HN 0.419 nan 8.380 nan 0.000 0.550 132 D N 0.860 121.296 120.400 0.060 0.000 2.382 132 D HA 0.183 4.823 4.640 -0.000 0.000 0.240 132 D C -1.770 174.469 176.300 -0.101 0.000 1.146 132 D CA -0.434 53.559 54.000 -0.011 0.000 0.897 132 D CB 0.544 41.416 40.800 0.119 0.000 1.197 132 D HN 0.111 nan 8.370 nan 0.000 0.432 133 P HA 0.082 nan 4.420 nan 0.000 0.272 133 P C -1.737 175.518 177.300 -0.074 0.000 1.240 133 P CA -0.872 62.116 63.100 -0.186 0.000 0.791 133 P CB 0.199 31.718 31.700 -0.300 0.000 0.978 134 P HA -0.123 nan 4.420 nan 0.000 0.218 134 P C 0.508 177.820 177.300 0.019 0.000 1.148 134 P CA 1.676 64.770 63.100 -0.011 0.000 0.822 134 P CB -0.109 31.587 31.700 -0.008 0.000 0.784 135 T N -3.343 111.254 114.554 0.072 0.000 2.870 135 T HA 0.364 4.714 4.350 -0.000 0.000 0.277 135 T C -0.290 174.572 174.700 0.270 0.000 1.000 135 T CA -0.774 61.397 62.100 0.118 0.000 0.982 135 T CB 0.551 69.478 68.868 0.097 0.000 1.249 135 T HN -0.269 nan 8.240 nan 0.000 0.589 136 D N 1.482 122.012 120.400 0.216 0.000 2.419 136 D HA 0.364 5.004 4.640 -0.000 0.000 0.236 136 D C 0.341 176.884 176.300 0.406 0.000 1.165 136 D CA 0.815 54.964 54.000 0.249 0.000 0.882 136 D CB 0.145 41.031 40.800 0.143 0.000 1.201 136 D HN 0.803 nan 8.370 nan 0.000 0.443 137 H N -2.642 116.650 119.070 0.369 0.000 2.917 137 H HA 0.518 5.074 4.556 -0.000 0.000 0.299 137 H C -1.705 173.795 175.328 0.287 0.000 1.418 137 H CA -1.006 55.250 56.048 0.348 0.000 1.138 137 H CB -0.110 29.765 29.762 0.190 0.000 1.830 137 H HN 0.153 nan 8.280 nan 0.000 0.514 138 V N 0.449 120.489 119.914 0.211 0.000 2.495 138 V HA 0.687 4.807 4.120 -0.000 0.000 0.298 138 V C 0.464 176.566 176.094 0.014 0.000 1.031 138 V CA 0.052 62.285 62.300 -0.111 0.000 0.871 138 V CB 1.380 33.058 31.823 -0.241 0.000 0.988 138 V HN 1.046 nan 8.190 nan 0.000 0.432 139 G N 4.016 112.780 108.800 -0.059 0.000 2.619 139 G HA2 0.708 4.668 3.960 -0.000 0.000 0.296 139 G HA3 0.708 4.668 3.960 -0.000 0.000 0.296 139 G C -1.303 173.587 174.900 -0.017 0.000 1.334 139 G CA -0.627 44.493 45.100 0.034 0.000 0.934 139 G HN 0.432 nan 8.290 nan 0.000 0.476 140 I N 2.168 122.753 120.570 0.024 0.000 2.307 140 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 140 I C -0.932 175.205 176.117 0.033 0.000 1.021 140 I CA -0.746 60.578 61.300 0.039 0.000 1.224 140 I CB 1.114 39.145 38.000 0.052 0.000 1.376 140 I HN 0.294 nan 8.210 nan 0.000 0.470 141 D N 6.162 126.586 120.400 0.041 0.000 2.192 141 D HA 0.435 5.075 4.640 -0.000 0.000 0.246 141 D C -0.269 175.961 176.300 -0.115 0.000 1.042 141 D CA -0.304 53.695 54.000 -0.002 0.000 0.847 141 D CB 3.097 43.956 40.800 0.099 0.000 1.186 141 D HN 0.080 nan 8.370 nan 0.000 0.461 142 V N 3.459 123.251 119.914 -0.204 0.000 2.340 142 V HA 0.197 4.317 4.120 -0.000 0.000 0.277 142 V C 0.192 176.046 176.094 -0.401 0.000 1.017 142 V CA -0.849 61.290 62.300 -0.269 0.000 0.820 142 V CB 0.470 32.213 31.823 -0.133 0.000 1.028 142 V HN 0.563 nan 8.190 nan 0.000 0.436 143 N N 1.916 120.157 118.700 -0.765 0.000 2.741 143 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 143 N C -0.017 175.202 175.510 -0.484 0.000 1.115 143 N CA 1.570 54.205 53.050 -0.692 0.000 0.724 143 N CB -0.606 37.714 38.487 -0.278 0.000 1.090 143 N HN 0.876 nan 8.380 nan 0.000 0.558 144 S N -1.553 113.845 115.700 -0.504 0.000 2.606 144 S HA 0.297 4.767 4.470 -0.000 0.000 0.290 144 S C 0.416 175.020 174.600 0.005 0.000 1.103 144 S CA -0.187 57.943 58.200 -0.117 0.000 0.870 144 S CB 0.918 64.062 63.200 -0.094 0.000 1.077 144 S HN 0.363 nan 8.310 nan 0.000 0.448 145 V N 0.316 120.228 119.914 -0.003 0.000 3.630 145 V HA 0.389 4.509 4.120 -0.000 0.000 0.273 145 V C 0.617 176.693 176.094 -0.030 0.000 1.248 145 V CA 1.041 63.311 62.300 -0.050 0.000 1.170 145 V CB -0.333 31.327 31.823 -0.272 0.000 0.899 145 V HN 0.750 nan 8.190 nan 0.000 0.457 146 D N 1.868 122.265 120.400 -0.005 0.000 2.767 146 D HA 0.193 4.833 4.640 -0.000 0.000 0.241 146 D C 0.304 176.623 176.300 0.033 0.000 1.187 146 D CA 0.130 54.166 54.000 0.059 0.000 0.999 146 D CB -0.139 40.704 40.800 0.073 0.000 1.042 146 D HN 0.445 nan 8.370 nan 0.000 0.510 147 S N 0.473 116.199 115.700 0.044 0.000 2.806 147 S HA -0.107 4.363 4.470 -0.000 0.000 0.334 147 S C 1.851 176.460 174.600 0.015 0.000 1.226 147 S CA -0.371 57.849 58.200 0.034 0.000 1.017 147 S CB 1.099 64.336 63.200 0.061 0.000 0.712 147 S HN 0.313 nan 8.310 nan 0.000 0.491 148 V N 3.157 123.074 119.914 0.005 0.000 2.626 148 V HA 0.017 4.136 4.120 -0.000 0.000 0.252 148 V C 0.994 177.094 176.094 0.010 0.000 1.067 148 V CA 1.634 63.934 62.300 0.001 0.000 1.081 148 V CB -0.606 31.215 31.823 -0.004 0.000 0.686 148 V HN 0.812 nan 8.190 nan 0.000 0.468 149 K N -0.515 119.896 120.400 0.019 0.000 2.598 149 K HA 0.424 4.744 4.320 -0.000 0.000 0.271 149 K C -1.048 175.572 176.600 0.035 0.000 0.947 149 K CA -0.099 56.201 56.287 0.022 0.000 0.854 149 K CB 2.139 34.654 32.500 0.025 0.000 1.401 149 K HN 0.168 nan 8.250 nan 0.000 0.415 150 T N -1.435 113.139 114.554 0.034 0.000 2.865 150 T HA 0.700 5.049 4.350 -0.000 0.000 0.294 150 T C -1.457 173.288 174.700 0.076 0.000 1.119 150 T CA -0.767 61.372 62.100 0.065 0.000 1.007 150 T CB 1.741 70.618 68.868 0.016 0.000 1.225 150 T HN 0.368 nan 8.240 nan 0.000 0.515 151 V N 1.430 121.423 119.914 0.131 0.000 2.808 151 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 151 V C -2.964 173.269 176.094 0.232 0.000 1.099 151 V CA -2.411 59.974 62.300 0.142 0.000 0.920 151 V CB 2.305 34.201 31.823 0.122 0.000 1.014 151 V HN 0.875 nan 8.190 nan 0.000 0.425 152 P HA 0.191 nan 4.420 nan 0.000 0.263 152 P C -1.445 176.068 177.300 0.355 0.000 1.195 152 P CA 0.565 63.816 63.100 0.252 0.000 0.762 152 P CB 0.211 32.008 31.700 0.160 0.000 0.799 153 W N 4.072 125.469 121.300 0.161 0.000 3.165 153 W HA 0.592 5.251 4.660 -0.000 0.000 0.351 153 W C -1.434 175.167 176.519 0.137 0.000 1.164 153 W CA -0.470 56.968 57.345 0.155 0.000 1.074 153 W CB 1.388 30.968 29.460 0.200 0.000 1.499 153 W HN 0.193 nan 8.180 nan 0.000 0.600 154 N N 1.291 119.564 118.700 -0.712 0.000 2.572 154 N HA 0.244 4.984 4.740 -0.000 0.000 0.287 154 N C -2.053 172.766 175.510 -1.152 0.000 1.136 154 N CA -0.280 52.387 53.050 -0.639 0.000 0.900 154 N CB 1.892 40.175 38.487 -0.341 0.000 1.484 154 N HN 0.296 nan 8.380 nan 0.000 0.526 155 S N 2.672 117.890 115.700 -0.803 0.000 2.474 155 S HA 0.432 4.902 4.470 -0.000 0.000 0.276 155 S C -0.520 173.914 174.600 -0.276 0.000 1.227 155 S CA -0.410 57.423 58.200 -0.612 0.000 1.050 155 S CB 0.060 63.179 63.200 -0.135 0.000 0.939 155 S HN 0.343 nan 8.310 nan 0.000 0.490 156 V N 5.271 125.057 119.914 -0.213 0.000 2.394 156 V HA 0.355 4.475 4.120 -0.000 0.000 0.282 156 V C 0.647 176.723 176.094 -0.029 0.000 1.031 156 V CA -0.689 61.548 62.300 -0.106 0.000 0.881 156 V CB 1.481 33.244 31.823 -0.100 0.000 0.982 156 V HN 0.899 nan 8.190 nan 0.000 0.451 157 S N 3.803 119.494 115.700 -0.014 0.000 2.549 157 S HA 0.423 4.893 4.470 -0.000 0.000 0.283 157 S C 1.368 175.975 174.600 0.011 0.000 1.320 157 S CA 0.779 58.985 58.200 0.009 0.000 1.058 157 S CB 0.289 63.493 63.200 0.006 0.000 0.882 157 S HN 1.765 nan 8.310 nan 0.000 0.498 158 G N 2.754 111.569 108.800 0.025 0.000 2.212 158 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.266 158 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.266 158 G C 0.253 175.164 174.900 0.019 0.000 0.978 158 G CA 0.258 45.371 45.100 0.022 0.000 0.632 158 G HN 1.353 nan 8.290 nan 0.000 0.537 159 A N -0.271 122.559 122.820 0.016 0.000 2.316 159 A HA 0.750 5.070 4.320 -0.000 0.000 0.284 159 A C 0.323 177.902 177.584 -0.009 0.000 1.115 159 A CA 0.064 52.101 52.037 -0.001 0.000 0.812 159 A CB 1.403 20.394 19.000 -0.016 0.000 1.064 159 A HN 1.079 nan 8.150 nan 0.000 0.489 160 V N 2.723 122.615 119.914 -0.037 0.000 2.407 160 V HA 0.357 4.477 4.120 -0.000 0.000 0.278 160 V C -0.115 175.879 176.094 -0.167 0.000 1.037 160 V CA -0.299 61.951 62.300 -0.083 0.000 0.900 160 V CB 1.177 32.971 31.823 -0.049 0.000 0.983 160 V HN 0.595 nan 8.190 nan 0.000 0.459 161 V N 5.558 125.247 119.914 -0.375 0.000 2.459 161 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 161 V C -0.052 175.734 176.094 -0.512 0.000 1.029 161 V CA -0.994 60.998 62.300 -0.514 0.000 0.874 161 V CB 1.762 32.998 31.823 -0.977 0.000 0.985 161 V HN 0.822 nan 8.190 nan 0.000 0.438 162 K N 3.359 123.572 120.400 -0.312 0.000 2.185 162 K HA 0.744 5.063 4.320 -0.000 0.000 0.269 162 K C -1.155 175.257 176.600 -0.313 0.000 0.987 162 K CA -0.525 55.609 56.287 -0.254 0.000 0.865 162 K CB 2.131 34.546 32.500 -0.142 0.000 1.090 162 K HN 0.445 nan 8.250 nan 0.000 0.450 163 V N 2.204 121.837 119.914 -0.468 0.000 2.604 163 V HA 0.400 4.520 4.120 -0.000 0.000 0.305 163 V C -0.458 175.340 176.094 -0.494 0.000 1.043 163 V CA -0.700 61.263 62.300 -0.560 0.000 0.888 163 V CB 2.164 33.400 31.823 -0.979 0.000 0.995 163 V HN 0.778 nan 8.190 nan 0.000 0.429 164 T N 3.670 118.076 114.554 -0.248 0.000 2.841 164 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 164 T C -0.769 173.916 174.700 -0.024 0.000 0.991 164 T CA -0.394 61.629 62.100 -0.128 0.000 0.966 164 T CB 1.615 70.442 68.868 -0.070 0.000 0.962 164 T HN 0.372 nan 8.240 nan 0.000 0.438 165 V N 4.809 124.755 119.914 0.053 0.000 2.588 165 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 165 V C -0.573 175.633 176.094 0.187 0.000 1.042 165 V CA -0.814 61.599 62.300 0.188 0.000 0.877 165 V CB 1.769 33.821 31.823 0.382 0.000 0.996 165 V HN 0.804 nan 8.190 nan 0.000 0.425 166 I N 4.427 125.058 120.570 0.102 0.000 2.509 166 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 166 I C -1.519 174.527 176.117 -0.119 0.000 1.020 166 I CA -0.828 60.458 61.300 -0.023 0.000 1.088 166 I CB 2.172 40.142 38.000 -0.050 0.000 1.267 166 I HN 0.634 nan 8.210 nan 0.000 0.430 167 Y N 4.828 124.807 120.300 -0.535 0.000 2.326 167 Y HA 0.371 4.921 4.550 -0.000 0.000 0.331 167 Y C -0.878 174.796 175.900 -0.378 0.000 0.962 167 Y CA -1.026 56.718 58.100 -0.593 0.000 1.167 167 Y CB 1.334 39.039 38.460 -1.259 0.000 1.148 167 Y HN 0.525 nan 8.280 nan 0.000 0.463 168 D N 3.216 123.142 120.400 -0.791 0.000 2.396 168 D HA 0.157 4.797 4.640 -0.000 0.000 0.225 168 D C 0.959 176.816 176.300 -0.739 0.000 1.121 168 D CA 0.260 53.932 54.000 -0.546 0.000 0.853 168 D CB 1.217 41.815 40.800 -0.336 0.000 1.043 168 D HN 0.566 nan 8.370 nan 0.000 0.500 169 S N 2.280 117.686 115.700 -0.490 0.000 2.370 169 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 169 S C 2.019 176.513 174.600 -0.176 0.000 1.033 169 S CA 1.384 59.430 58.200 -0.256 0.000 1.011 169 S CB -0.436 62.787 63.200 0.039 0.000 0.852 169 S HN 0.371 nan 8.310 nan 0.000 0.457 170 S N 1.952 117.563 115.700 -0.148 0.000 2.359 170 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 170 S C 2.110 176.644 174.600 -0.111 0.000 1.039 170 S CA 2.433 60.573 58.200 -0.100 0.000 1.042 170 S CB -1.266 61.883 63.200 -0.085 0.000 0.915 170 S HN 0.934 nan 8.310 nan 0.000 0.439 171 T N -1.767 112.694 114.554 -0.155 0.000 3.100 171 T HA 0.297 4.647 4.350 -0.000 0.000 0.253 171 T C 0.598 175.212 174.700 -0.144 0.000 1.118 171 T CA 0.429 62.451 62.100 -0.130 0.000 1.058 171 T CB -0.390 68.404 68.868 -0.122 0.000 0.953 171 T HN 0.569 nan 8.240 nan 0.000 0.515 172 K N 0.843 121.105 120.400 -0.230 0.000 3.209 172 K HA -0.128 4.192 4.320 -0.000 0.000 0.289 172 K C -0.627 175.888 176.600 -0.142 0.000 1.191 172 K CA 0.796 56.981 56.287 -0.170 0.000 0.851 172 K CB -2.407 30.095 32.500 0.003 0.000 1.242 172 K HN 0.486 nan 8.250 nan 0.000 0.480 173 T N 1.155 115.540 114.554 -0.281 0.000 2.806 173 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 173 T C -0.272 174.367 174.700 -0.102 0.000 0.966 173 T CA -0.650 61.370 62.100 -0.134 0.000 1.060 173 T CB 1.393 70.190 68.868 -0.119 0.000 0.927 173 T HN 0.169 nan 8.240 nan 0.000 0.485 174 L N 3.251 124.535 121.223 0.102 0.000 2.305 174 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 174 L C -0.393 176.546 176.870 0.116 0.000 1.013 174 L CA 0.076 55.038 54.840 0.204 0.000 0.819 174 L CB 1.356 43.591 42.059 0.294 0.000 1.227 174 L HN 0.553 nan 8.230 nan 0.000 0.417 175 S N 3.498 119.252 115.700 0.090 0.000 2.482 175 S HA 0.793 5.263 4.470 -0.000 0.000 0.303 175 S C -0.947 173.714 174.600 0.101 0.000 1.091 175 S CA -0.567 57.675 58.200 0.069 0.000 1.057 175 S CB 1.843 65.056 63.200 0.023 0.000 1.031 175 S HN 0.377 nan 8.310 nan 0.000 0.485 176 V N 2.231 122.201 119.914 0.093 0.000 2.531 176 V HA 0.802 4.921 4.120 -0.000 0.000 0.301 176 V C -0.281 175.853 176.094 0.068 0.000 1.034 176 V CA -0.737 61.626 62.300 0.104 0.000 0.865 176 V CB 1.452 33.353 31.823 0.130 0.000 0.995 176 V HN 0.960 nan 8.190 nan 0.000 0.424 177 A N 4.812 127.659 122.820 0.045 0.000 2.319 177 A HA 0.891 5.211 4.320 -0.000 0.000 0.310 177 A C -0.873 176.715 177.584 0.006 0.000 1.152 177 A CA -0.514 51.538 52.037 0.026 0.000 0.783 177 A CB 1.400 20.404 19.000 0.007 0.000 1.184 177 A HN 0.708 nan 8.150 nan 0.000 0.474 178 V N 2.006 121.938 119.914 0.031 0.000 2.604 178 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 178 V C 0.569 176.709 176.094 0.077 0.000 1.043 178 V CA -0.548 61.761 62.300 0.015 0.000 0.888 178 V CB 1.847 33.665 31.823 -0.008 0.000 0.995 178 V HN 0.910 nan 8.190 nan 0.000 0.429 179 T N 3.612 118.190 114.554 0.040 0.000 2.828 179 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 179 T C -0.182 174.633 174.700 0.192 0.000 1.019 179 T CA -0.256 61.886 62.100 0.070 0.000 1.031 179 T CB 0.271 69.127 68.868 -0.020 0.000 1.001 179 T HN 0.693 nan 8.240 nan 0.000 0.531 180 N N 0.708 119.486 118.700 0.130 0.000 2.287 180 N HA 0.160 4.900 4.740 -0.000 0.000 0.289 180 N C 0.228 175.760 175.510 0.035 0.000 1.066 180 N CA -0.470 52.648 53.050 0.114 0.000 0.841 180 N CB 2.218 40.778 38.487 0.121 0.000 1.599 180 N HN 0.630 nan 8.380 nan 0.000 0.476 181 D N 1.010 121.410 120.400 -0.000 0.000 2.190 181 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 181 D C 1.170 177.466 176.300 -0.008 0.000 0.992 181 D CA 1.498 55.490 54.000 -0.014 0.000 0.854 181 D CB 0.071 40.852 40.800 -0.032 0.000 0.936 181 D HN 0.731 nan 8.370 nan 0.000 0.462 182 N N -1.816 116.881 118.700 -0.005 0.000 2.449 182 N HA 0.054 4.794 4.740 -0.000 0.000 0.191 182 N C 1.272 176.788 175.510 0.011 0.000 1.161 182 N CA 0.535 53.585 53.050 0.000 0.000 0.863 182 N CB 0.430 38.916 38.487 -0.002 0.000 0.980 182 N HN 0.170 nan 8.380 nan 0.000 0.458 183 G N 0.270 109.079 108.800 0.016 0.000 2.176 183 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 183 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 183 G C -0.700 174.219 174.900 0.031 0.000 0.979 183 G CA 0.220 45.332 45.100 0.019 0.000 0.641 183 G HN 0.481 nan 8.290 nan 0.000 0.530 184 D N 0.710 121.137 120.400 0.045 0.000 2.264 184 D HA 0.571 5.211 4.640 -0.000 0.000 0.249 184 D C 0.806 177.158 176.300 0.087 0.000 1.070 184 D CA -0.052 53.984 54.000 0.061 0.000 0.912 184 D CB 1.232 42.072 40.800 0.067 0.000 1.193 184 D HN 0.562 nan 8.370 nan 0.000 0.427 185 I N -1.659 118.961 120.570 0.083 0.000 2.607 185 I HA 0.604 4.774 4.170 -0.000 0.000 0.305 185 I C 0.066 176.255 176.117 0.121 0.000 0.995 185 I CA -0.532 60.826 61.300 0.096 0.000 1.148 185 I CB 1.777 39.813 38.000 0.059 0.000 1.323 185 I HN 0.008 nan 8.210 nan 0.000 0.461 186 T N 2.473 117.113 114.554 0.143 0.000 2.893 186 T HA 0.789 5.139 4.350 -0.000 0.000 0.291 186 T C -0.258 174.500 174.700 0.097 0.000 1.028 186 T CA -0.612 61.579 62.100 0.151 0.000 0.995 186 T CB 1.760 70.778 68.868 0.250 0.000 1.051 186 T HN 0.984 nan 8.240 nan 0.000 0.470 187 T N -0.377 114.227 114.554 0.083 0.000 2.865 187 T HA 0.862 5.211 4.350 -0.000 0.000 0.294 187 T C -0.988 173.749 174.700 0.061 0.000 1.119 187 T CA -0.904 61.234 62.100 0.063 0.000 1.007 187 T CB 1.736 70.634 68.868 0.050 0.000 1.225 187 T HN 0.745 nan 8.240 nan 0.000 0.515 188 I N 0.208 120.810 120.570 0.054 0.000 2.741 188 I HA 0.601 4.771 4.170 -0.000 0.000 0.288 188 I C -1.856 174.293 176.117 0.054 0.000 1.482 188 I CA -0.648 60.682 61.300 0.051 0.000 1.050 188 I CB 1.352 39.380 38.000 0.047 0.000 1.388 188 I HN 1.257 nan 8.210 nan 0.000 0.428 189 A N 5.362 128.211 122.820 0.047 0.000 2.498 189 A HA 0.917 5.237 4.320 -0.000 0.000 0.298 189 A C -1.423 176.189 177.584 0.046 0.000 1.075 189 A CA -0.446 51.620 52.037 0.049 0.000 0.714 189 A CB 2.144 21.162 19.000 0.030 0.000 1.299 189 A HN 0.619 nan 8.150 nan 0.000 0.407 190 Q N 0.392 120.225 119.800 0.055 0.000 2.386 190 Q HA 0.493 4.833 4.340 -0.000 0.000 0.274 190 Q C -1.995 174.040 176.000 0.060 0.000 1.011 190 Q CA -0.419 55.414 55.803 0.050 0.000 0.867 190 Q CB 1.989 30.759 28.738 0.053 0.000 1.409 190 Q HN 0.746 nan 8.270 nan 0.000 0.395 191 V N 3.767 123.705 119.914 0.040 0.000 2.470 191 V HA 0.448 4.568 4.120 -0.000 0.000 0.276 191 V C -0.471 175.663 176.094 0.066 0.000 1.040 191 V CA -0.094 62.231 62.300 0.042 0.000 1.008 191 V CB 0.900 32.731 31.823 0.013 0.000 0.990 191 V HN 0.600 nan 8.190 nan 0.000 0.477 192 V N 4.293 124.283 119.914 0.125 0.000 2.525 192 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 192 V C -0.324 175.859 176.094 0.148 0.000 1.034 192 V CA -0.778 61.593 62.300 0.117 0.000 0.863 192 V CB 2.048 33.945 31.823 0.124 0.000 0.999 192 V HN 0.799 nan 8.190 nan 0.000 0.423 193 D N 4.322 124.759 120.400 0.061 0.000 2.453 193 D HA 0.281 4.921 4.640 -0.000 0.000 0.223 193 D C 1.113 177.406 176.300 -0.011 0.000 1.183 193 D CA -0.007 54.013 54.000 0.032 0.000 0.933 193 D CB 1.037 41.822 40.800 -0.024 0.000 1.038 193 D HN 0.463 nan 8.370 nan 0.000 0.513 194 L N 3.061 124.289 121.223 0.009 0.000 2.017 194 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 194 L C 2.444 179.241 176.870 -0.123 0.000 1.073 194 L CA 0.986 55.794 54.840 -0.053 0.000 0.745 194 L CB -0.341 41.673 42.059 -0.075 0.000 0.894 194 L HN 0.354 nan 8.230 nan 0.000 0.432 195 K N 0.394 120.602 120.400 -0.320 0.000 2.113 195 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 195 K C 2.025 178.275 176.600 -0.584 0.000 1.047 195 K CA 1.585 57.324 56.287 -0.913 0.000 0.928 195 K CB -0.055 31.863 32.500 -0.969 0.000 0.716 195 K HN 0.316 nan 8.250 nan 0.000 0.446 196 A N 0.435 123.082 122.820 -0.289 0.000 1.975 196 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 196 A C 1.606 179.161 177.584 -0.047 0.000 1.170 196 A CA 0.936 52.878 52.037 -0.158 0.000 0.656 196 A CB -0.001 18.930 19.000 -0.115 0.000 0.821 196 A HN 0.113 nan 8.150 nan 0.000 0.449 197 K N -0.930 119.458 120.400 -0.020 0.000 2.352 197 K HA 0.385 4.705 4.320 -0.000 0.000 0.194 197 K C -0.050 176.647 176.600 0.163 0.000 1.038 197 K CA 0.328 56.646 56.287 0.052 0.000 1.023 197 K CB 0.089 32.590 32.500 0.002 0.000 0.840 197 K HN 0.444 nan 8.250 nan 0.000 0.519 198 L N 1.246 122.555 121.223 0.144 0.000 2.359 198 L HA 0.421 4.761 4.340 -0.000 0.000 0.256 198 L C -2.483 174.611 176.870 0.372 0.000 1.026 198 L CA -2.272 52.657 54.840 0.149 0.000 0.828 198 L CB 2.510 44.582 42.059 0.022 0.000 1.406 198 L HN -0.181 nan 8.230 nan 0.000 0.413 199 P HA 0.156 nan 4.420 nan 0.000 0.276 199 P C -0.219 177.078 177.300 -0.005 0.000 1.261 199 P CA -0.319 62.906 63.100 0.209 0.000 0.800 199 P CB 0.913 32.642 31.700 0.049 0.000 1.066 200 E N -0.014 119.836 120.200 -0.584 0.000 2.085 200 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 200 E C 0.424 176.771 176.600 -0.422 0.000 0.994 200 E CA 1.276 57.030 56.400 -1.076 0.000 0.801 200 E CB -0.088 28.994 29.700 -1.030 0.000 0.743 200 E HN 0.382 nan 8.360 nan 0.000 0.453 201 R N 0.493 120.846 120.500 -0.245 0.000 2.460 201 R HA 0.427 4.767 4.340 -0.000 0.000 0.303 201 R C -0.419 175.815 176.300 -0.111 0.000 0.968 201 R CA -0.502 55.520 56.100 -0.129 0.000 0.889 201 R CB 2.028 32.264 30.300 -0.107 0.000 1.123 201 R HN -0.060 nan 8.270 nan 0.000 0.455 202 V N -1.659 118.195 119.914 -0.100 0.000 3.103 202 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 202 V C -1.117 174.860 176.094 -0.194 0.000 1.322 202 V CA -1.187 60.997 62.300 -0.192 0.000 1.063 202 V CB 2.437 34.074 31.823 -0.312 0.000 1.090 202 V HN 0.625 nan 8.190 nan 0.000 0.462 203 K N 0.524 120.729 120.400 -0.325 0.000 2.427 203 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 203 K C -1.973 174.315 176.600 -0.520 0.000 0.931 203 K CA -0.293 55.834 56.287 -0.267 0.000 0.793 203 K CB 2.278 34.641 32.500 -0.229 0.000 1.211 203 K HN 0.574 nan 8.250 nan 0.000 0.426 204 F N 0.503 120.264 119.950 -0.315 0.000 2.425 204 F HA 0.646 5.173 4.527 -0.000 0.000 0.331 204 F C 1.037 176.523 175.800 -0.523 0.000 1.085 204 F CA 0.040 57.770 58.000 -0.449 0.000 1.028 204 F CB 2.014 40.918 39.000 -0.160 0.000 1.177 204 F HN 0.665 nan 8.300 nan 0.000 0.487 205 G N 1.033 109.305 108.800 -0.880 0.000 2.561 205 G HA2 0.613 4.573 3.960 -0.000 0.000 0.310 205 G HA3 0.613 4.573 3.960 -0.000 0.000 0.310 205 G C -2.250 171.985 174.900 -1.109 0.000 1.292 205 G CA -0.723 43.800 45.100 -0.962 0.000 0.811 205 G HN 0.269 nan 8.290 nan 0.000 0.482 206 F N -0.026 119.794 119.950 -0.216 0.000 2.565 206 F HA 0.821 5.348 4.527 -0.000 0.000 0.313 206 F C 0.364 176.169 175.800 0.010 0.000 1.091 206 F CA -0.785 57.156 58.000 -0.098 0.000 0.915 206 F CB 2.734 41.526 39.000 -0.348 0.000 1.208 206 F HN 0.539 nan 8.300 nan 0.000 0.453 207 S N 1.477 117.226 115.700 0.082 0.000 2.546 207 S HA 0.947 5.417 4.470 -0.000 0.000 0.274 207 S C -1.473 172.992 174.600 -0.226 0.000 1.121 207 S CA -0.257 57.858 58.200 -0.143 0.000 0.887 207 S CB 1.545 64.475 63.200 -0.449 0.000 1.094 207 S HN 1.124 nan 8.310 nan 0.000 0.474 208 A N 1.920 124.581 122.820 -0.266 0.000 2.587 208 A HA 0.946 5.266 4.320 -0.000 0.000 0.293 208 A C -0.617 176.778 177.584 -0.314 0.000 1.087 208 A CA -0.314 51.476 52.037 -0.411 0.000 0.692 208 A CB 1.491 20.107 19.000 -0.640 0.000 1.291 208 A HN 1.806 nan 8.150 nan 0.000 0.407 209 S N -0.555 114.959 115.700 -0.311 0.000 2.596 209 S HA 0.910 5.380 4.470 -0.000 0.000 0.270 209 S C -0.270 174.308 174.600 -0.037 0.000 1.155 209 S CA -0.131 57.983 58.200 -0.144 0.000 0.827 209 S CB 1.294 64.410 63.200 -0.140 0.000 1.130 209 S HN 2.259 nan 8.310 nan 0.000 0.467 210 G N 0.133 108.919 108.800 -0.024 0.000 2.680 210 G HA2 0.725 4.685 3.960 -0.000 0.000 0.290 210 G HA3 0.725 4.685 3.960 -0.000 0.000 0.290 210 G C -0.290 174.572 174.900 -0.063 0.000 1.355 210 G CA -0.188 44.901 45.100 -0.018 0.000 0.903 210 G HN 1.393 nan 8.290 nan 0.000 0.474 211 S N -0.580 115.069 115.700 -0.084 0.000 3.124 211 S HA 0.485 4.954 4.470 -0.000 0.000 0.234 211 S C 1.516 176.062 174.600 -0.089 0.000 1.045 211 S CA 0.002 58.148 58.200 -0.089 0.000 1.200 211 S CB 0.253 63.384 63.200 -0.115 0.000 1.186 211 S HN 0.815 nan 8.310 nan 0.000 0.617 212 L N 0.194 121.376 121.223 -0.069 0.000 2.116 212 L HA 0.419 4.759 4.340 -0.000 0.000 0.200 212 L C 1.889 178.754 176.870 -0.007 0.000 1.084 212 L CA 1.355 56.170 54.840 -0.042 0.000 0.766 212 L CB -0.838 41.210 42.059 -0.018 0.000 0.930 212 L HN 0.797 nan 8.230 nan 0.000 0.453 213 G N -0.469 108.339 108.800 0.014 0.000 3.371 213 G HA2 0.363 4.323 3.960 -0.000 0.000 0.248 213 G HA3 0.363 4.323 3.960 -0.000 0.000 0.248 213 G C 0.274 175.220 174.900 0.077 0.000 1.161 213 G CA 0.350 45.504 45.100 0.089 0.000 0.796 213 G HN 0.499 nan 8.290 nan 0.000 0.539 214 G N 0.263 109.060 108.800 -0.006 0.000 2.760 214 G HA2 0.647 4.607 3.960 -0.000 0.000 0.285 214 G HA3 0.647 4.607 3.960 -0.000 0.000 0.285 214 G C -0.696 174.180 174.900 -0.040 0.000 1.496 214 G CA -0.735 44.355 45.100 -0.015 0.000 1.026 214 G HN 0.260 nan 8.290 nan 0.000 0.536 215 R N 0.887 121.381 120.500 -0.009 0.000 2.764 215 R HA 0.752 5.092 4.340 -0.000 0.000 0.270 215 R C -0.973 175.304 176.300 -0.038 0.000 1.014 215 R CA -1.023 55.037 56.100 -0.068 0.000 0.904 215 R CB 2.547 32.693 30.300 -0.257 0.000 1.236 215 R HN 0.770 nan 8.270 nan 0.000 0.466 216 Q N 0.394 120.111 119.800 -0.139 0.000 2.848 216 Q HA 0.333 4.673 4.340 -0.000 0.000 0.288 216 Q C -1.410 174.340 176.000 -0.416 0.000 0.907 216 Q CA -0.903 54.769 55.803 -0.218 0.000 0.792 216 Q CB 0.889 29.502 28.738 -0.208 0.000 1.534 216 Q HN 0.492 nan 8.270 nan 0.000 0.419 217 I N 2.094 122.501 120.570 -0.272 0.000 2.471 217 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 217 I C -0.582 175.371 176.117 -0.273 0.000 1.079 217 I CA -0.143 61.034 61.300 -0.205 0.000 1.398 217 I CB 0.141 38.101 38.000 -0.066 0.000 1.403 217 I HN 0.513 nan 8.210 nan 0.000 0.530 218 H N 6.757 125.834 119.070 0.012 0.000 2.638 218 H HA 0.586 5.142 4.556 -0.000 0.000 0.317 218 H C -0.828 174.496 175.328 -0.007 0.000 1.006 218 H CA -0.531 55.516 56.048 -0.001 0.000 1.222 218 H CB 1.087 30.826 29.762 -0.038 0.000 1.419 218 H HN 0.398 nan 8.280 nan 0.000 0.489 219 L N 4.150 125.451 121.223 0.131 0.000 2.365 219 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 219 L C -0.707 176.199 176.870 0.061 0.000 1.000 219 L CA -0.958 53.931 54.840 0.082 0.000 0.819 219 L CB 2.056 44.172 42.059 0.094 0.000 1.284 219 L HN 0.534 nan 8.230 nan 0.000 0.418 220 I N 2.871 123.415 120.570 -0.042 0.000 2.354 220 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 220 I C 0.821 177.012 176.117 0.123 0.000 1.007 220 I CA -0.105 61.110 61.300 -0.142 0.000 1.167 220 I CB 1.493 39.149 38.000 -0.575 0.000 1.320 220 I HN 0.721 nan 8.210 nan 0.000 0.458 221 R N 3.053 123.670 120.500 0.195 0.000 2.128 221 R HA 0.120 4.459 4.340 -0.000 0.000 0.211 221 R C 0.350 176.839 176.300 0.314 0.000 1.067 221 R CA 0.491 56.745 56.100 0.255 0.000 1.010 221 R CB 0.325 30.713 30.300 0.148 0.000 0.922 221 R HN 0.766 nan 8.270 nan 0.000 0.457 222 S N -1.680 114.226 115.700 0.344 0.000 2.596 222 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 222 S C -2.064 172.909 174.600 0.621 0.000 1.155 222 S CA -0.975 57.433 58.200 0.346 0.000 0.827 222 S CB 2.117 65.442 63.200 0.208 0.000 1.130 222 S HN 0.274 nan 8.310 nan 0.000 0.467 223 W N 1.962 123.508 121.300 0.411 0.000 3.889 223 W HA 0.574 5.234 4.660 -0.000 0.000 0.310 223 W C -1.316 175.504 176.519 0.501 0.000 1.167 223 W CA -0.245 57.434 57.345 0.557 0.000 1.299 223 W CB 1.156 31.087 29.460 0.785 0.000 1.214 223 W HN 1.175 nan 8.180 nan 0.000 0.451 224 S N 4.422 120.277 115.700 0.258 0.000 2.568 224 S HA 0.918 5.388 4.470 -0.000 0.000 0.302 224 S C -1.363 173.016 174.600 -0.370 0.000 1.082 224 S CA -0.581 57.550 58.200 -0.116 0.000 1.009 224 S CB 2.771 65.943 63.200 -0.046 0.000 1.069 224 S HN 0.765 nan 8.310 nan 0.000 0.500 225 F N 0.154 119.528 119.950 -0.961 0.000 2.650 225 F HA 0.633 5.160 4.527 -0.000 0.000 0.310 225 F C -1.589 173.726 175.800 -0.808 0.000 1.112 225 F CA -0.049 57.348 58.000 -1.005 0.000 0.986 225 F CB 1.773 39.740 39.000 -1.722 0.000 1.285 225 F HN 0.753 nan 8.300 nan 0.000 0.440 226 T N 3.448 117.367 114.554 -1.058 0.000 3.237 226 T HA 0.582 4.932 4.350 -0.000 0.000 0.319 226 T C -1.472 172.798 174.700 -0.716 0.000 1.037 226 T CA -0.733 60.975 62.100 -0.653 0.000 1.048 226 T CB 1.416 70.082 68.868 -0.337 0.000 1.081 226 T HN 0.765 nan 8.240 nan 0.000 0.455 227 S N 1.866 117.318 115.700 -0.414 0.000 2.536 227 S HA 0.880 5.350 4.470 -0.000 0.000 0.287 227 S C -0.837 173.769 174.600 0.010 0.000 1.101 227 S CA -0.729 57.387 58.200 -0.141 0.000 0.950 227 S CB 2.091 65.302 63.200 0.019 0.000 1.056 227 S HN 0.508 nan 8.310 nan 0.000 0.481 228 T N 2.818 117.404 114.554 0.054 0.000 2.881 228 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 228 T C -1.438 173.320 174.700 0.097 0.000 1.000 228 T CA -0.499 61.637 62.100 0.060 0.000 0.978 228 T CB 1.305 70.186 68.868 0.023 0.000 0.997 228 T HN 0.747 nan 8.240 nan 0.000 0.443 229 L N 4.005 125.288 121.223 0.100 0.000 2.376 229 L HA 0.646 4.986 4.340 -0.000 0.000 0.275 229 L C -0.901 176.019 176.870 0.083 0.000 0.987 229 L CA -0.662 54.246 54.840 0.113 0.000 0.828 229 L CB 0.928 43.069 42.059 0.137 0.000 1.249 229 L HN 0.671 nan 8.230 nan 0.000 0.409 230 I N 4.124 124.739 120.570 0.075 0.000 2.533 230 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 230 I C 0.463 176.617 176.117 0.061 0.000 1.109 230 I CA 0.233 61.568 61.300 0.057 0.000 1.412 230 I CB 0.983 39.011 38.000 0.048 0.000 1.396 230 I HN 0.779 nan 8.210 nan 0.000 0.543 231 T N 0.822 115.406 114.554 0.049 0.000 3.327 231 T HA 0.356 4.706 4.350 -0.000 0.000 0.244 231 T C -0.116 174.607 174.700 0.038 0.000 1.074 231 T CA -0.560 61.569 62.100 0.047 0.000 1.156 231 T CB 0.248 69.141 68.868 0.041 0.000 1.087 231 T HN 0.684 nan 8.240 nan 0.000 0.575 232 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 0.030 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