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 2dvg_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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 1.778 122.005 120.200 0.045 0.000 2.089 2 E HA 0.559 4.909 4.350 0.000 0.000 0.284 2 E C -0.507 176.130 176.600 0.060 0.000 1.023 2 E CA 0.085 56.516 56.400 0.052 0.000 0.819 2 E CB 0.740 30.475 29.700 0.058 0.000 1.076 2 E HN 0.431 nan 8.360 nan 0.000 0.396 3 T N 3.324 117.910 114.554 0.053 0.000 2.863 3 T HA 0.412 4.762 4.350 0.000 0.000 0.285 3 T C -1.056 173.686 174.700 0.071 0.000 1.009 3 T CA -0.556 61.576 62.100 0.052 0.000 0.989 3 T CB 1.547 70.428 68.868 0.021 0.000 1.004 3 T HN 0.235 nan 8.240 nan 0.000 0.455 4 V N 3.361 123.331 119.914 0.093 0.000 2.487 4 V HA 0.805 4.926 4.120 0.000 0.000 0.298 4 V C -0.402 175.733 176.094 0.068 0.000 1.028 4 V CA -0.696 61.685 62.300 0.135 0.000 0.860 4 V CB 1.608 33.564 31.823 0.222 0.000 0.991 4 V HN 1.043 nan 8.190 nan 0.000 0.427 5 S N 5.195 120.908 115.700 0.022 0.000 2.543 5 S HA 0.906 5.376 4.470 0.000 0.000 0.271 5 S C -1.085 173.462 174.600 -0.088 0.000 1.148 5 S CA -0.670 57.443 58.200 -0.146 0.000 0.914 5 S CB 1.937 65.059 63.200 -0.130 0.000 1.096 5 S HN 0.920 nan 8.310 nan 0.000 0.471 6 F N -0.039 119.788 119.950 -0.205 0.000 2.754 6 F HA 0.908 5.435 4.527 0.000 0.000 0.320 6 F C -0.996 174.609 175.800 -0.325 0.000 1.156 6 F CA -1.029 56.782 58.000 -0.315 0.000 0.950 6 F CB 1.120 39.852 39.000 -0.448 0.000 1.388 6 F HN 0.715 nan 8.300 nan 0.000 0.485 7 N N 0.113 118.748 118.700 -0.108 0.000 2.697 7 N HA 0.352 5.092 4.740 0.000 0.000 0.271 7 N C -2.434 172.922 175.510 -0.256 0.000 1.149 7 N CA -0.397 52.592 53.050 -0.101 0.000 0.939 7 N CB 0.745 39.177 38.487 -0.092 0.000 1.534 7 N HN 0.618 nan 8.380 nan 0.000 0.556 8 F N 2.302 122.316 119.950 0.107 0.000 2.404 8 F HA 0.468 4.995 4.527 0.000 0.000 0.354 8 F C 1.485 177.194 175.800 -0.153 0.000 1.122 8 F CA -0.750 57.201 58.000 -0.083 0.000 1.080 8 F CB 1.434 40.340 39.000 -0.157 0.000 1.131 8 F HN 0.433 nan 8.300 nan 0.000 0.471 9 N N 0.847 119.517 118.700 -0.049 0.000 2.356 9 N HA 0.030 4.770 4.740 0.000 0.000 0.178 9 N C 0.022 175.458 175.510 -0.124 0.000 1.075 9 N CA 0.382 53.406 53.050 -0.042 0.000 0.889 9 N CB 0.562 39.034 38.487 -0.025 0.000 0.999 9 N HN 0.601 nan 8.380 nan 0.000 0.464 10 S N -0.925 114.613 115.700 -0.269 0.000 2.661 10 S HA 0.683 5.153 4.470 0.000 0.000 0.268 10 S C -1.294 172.994 174.600 -0.520 0.000 1.162 10 S CA -0.890 57.131 58.200 -0.299 0.000 0.817 10 S CB 1.309 64.480 63.200 -0.048 0.000 1.141 10 S HN -0.048 nan 8.310 nan 0.000 0.477 11 F N 0.722 120.800 119.950 0.214 0.000 2.679 11 F HA 0.868 5.395 4.527 0.000 0.000 0.341 11 F C 0.222 176.136 175.800 0.191 0.000 1.095 11 F CA -0.381 57.757 58.000 0.229 0.000 1.004 11 F CB 2.273 41.386 39.000 0.189 0.000 1.388 11 F HN 0.955 nan 8.300 nan 0.000 0.505 12 S N -0.892 115.061 115.700 0.422 0.000 2.543 12 S HA 0.280 4.750 4.470 0.000 0.000 0.273 12 S C -1.325 173.405 174.600 0.218 0.000 1.152 12 S CA -1.039 57.313 58.200 0.253 0.000 0.910 12 S CB 1.623 64.936 63.200 0.188 0.000 1.105 12 S HN 0.710 nan 8.310 nan 0.000 0.465 13 E N 1.042 121.284 120.200 0.071 0.000 2.159 13 E HA 0.423 4.773 4.350 0.000 0.000 0.272 13 E C 1.092 177.703 176.600 0.018 0.000 1.138 13 E CA 0.785 57.144 56.400 -0.067 0.000 0.915 13 E CB -0.552 29.068 29.700 -0.133 0.000 1.028 13 E HN 1.212 nan 8.360 nan 0.000 0.423 14 G N 4.366 113.216 108.800 0.082 0.000 2.813 14 G HA2 -0.246 3.714 3.960 0.000 0.000 0.194 14 G HA3 -0.246 3.714 3.960 0.000 0.000 0.194 14 G C 0.221 175.200 174.900 0.132 0.000 1.010 14 G CA -0.174 44.978 45.100 0.087 0.000 0.771 14 G HN 0.635 nan 8.290 nan 0.000 0.485 15 N N 2.297 121.115 118.700 0.197 0.000 2.452 15 N HA 0.304 5.044 4.740 0.000 0.000 0.266 15 N C -0.268 175.341 175.510 0.164 0.000 1.209 15 N CA -0.608 52.559 53.050 0.196 0.000 0.929 15 N CB 1.340 39.997 38.487 0.283 0.000 1.063 15 N HN 0.106 nan 8.380 nan 0.000 0.472 16 P HA -0.091 nan 4.420 nan 0.000 0.226 16 P C 0.548 177.841 177.300 -0.011 0.000 1.153 16 P CA 0.654 63.779 63.100 0.042 0.000 0.777 16 P CB 0.135 31.845 31.700 0.018 0.000 0.794 17 A N -0.419 122.416 122.820 0.025 0.000 2.239 17 A HA 0.089 4.409 4.320 0.000 0.000 0.209 17 A C 1.210 178.723 177.584 -0.119 0.000 1.171 17 A CA 0.486 52.499 52.037 -0.040 0.000 0.768 17 A CB -0.769 18.335 19.000 0.174 0.000 0.790 17 A HN 0.222 nan 8.150 nan 0.000 0.478 18 I N 0.209 120.709 120.570 -0.117 0.000 2.499 18 I HA 0.174 4.344 4.170 0.000 0.000 0.288 18 I C -0.951 174.921 176.117 -0.408 0.000 1.048 18 I CA -0.490 60.614 61.300 -0.325 0.000 1.062 18 I CB 2.048 39.760 38.000 -0.481 0.000 1.238 18 I HN 0.149 nan 8.210 nan 0.000 0.426 19 N N 5.973 124.426 118.700 -0.411 0.000 2.455 19 N HA 0.460 5.200 4.740 0.000 0.000 0.280 19 N C -1.436 173.820 175.510 -0.425 0.000 1.055 19 N CA -0.428 52.455 53.050 -0.279 0.000 0.961 19 N CB 1.154 39.532 38.487 -0.182 0.000 1.121 19 N HN 0.269 nan 8.380 nan 0.000 0.476 20 F N 1.589 121.500 119.950 -0.066 0.000 2.426 20 F HA 0.304 4.831 4.527 0.000 0.000 0.348 20 F C 0.373 176.139 175.800 -0.058 0.000 1.124 20 F CA -0.709 57.251 58.000 -0.067 0.000 1.008 20 F CB 1.301 40.265 39.000 -0.060 0.000 1.139 20 F HN 0.179 nan 8.300 nan 0.000 0.452 21 Q N 2.198 122.048 119.800 0.083 0.000 2.342 21 Q HA 0.673 5.013 4.340 0.000 0.000 0.267 21 Q C 0.420 176.432 176.000 0.019 0.000 1.038 21 Q CA -0.726 55.096 55.803 0.032 0.000 0.832 21 Q CB 2.533 31.265 28.738 -0.010 0.000 1.323 21 Q HN 0.909 nan 8.270 nan 0.000 0.448 22 G N 2.373 111.174 108.800 0.000 0.000 2.539 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 22 G C -0.140 174.752 174.900 -0.013 0.000 1.233 22 G CA -0.008 45.081 45.100 -0.019 0.000 0.936 22 G HN 0.748 nan 8.290 nan 0.000 0.571 23 D N 0.645 121.028 120.400 -0.028 0.000 2.371 23 D HA 0.149 4.789 4.640 0.000 0.000 0.234 23 D C 1.554 177.845 176.300 -0.014 0.000 1.049 23 D CA 0.697 54.680 54.000 -0.028 0.000 0.907 23 D CB -0.239 40.537 40.800 -0.040 0.000 0.891 23 D HN 0.451 nan 8.370 nan 0.000 0.531 24 V N 0.490 120.412 119.914 0.014 0.000 2.901 24 V HA 0.110 4.230 4.120 0.000 0.000 0.307 24 V C 0.874 176.967 176.094 -0.002 0.000 1.084 24 V CA 0.461 62.792 62.300 0.052 0.000 1.184 24 V CB 1.136 33.075 31.823 0.193 0.000 0.941 24 V HN 0.095 nan 8.190 nan 0.000 0.493 25 T N 2.823 117.372 114.554 -0.009 0.000 2.889 25 T HA 0.528 4.878 4.350 0.000 0.000 0.315 25 T C -1.331 173.347 174.700 -0.036 0.000 1.291 25 T CA -0.439 61.617 62.100 -0.073 0.000 1.028 25 T CB 1.647 70.487 68.868 -0.047 0.000 1.235 25 T HN 0.409 nan 8.240 nan 0.000 0.491 26 V N 5.382 125.252 119.914 -0.074 0.000 2.370 26 V HA 0.486 4.607 4.120 0.000 0.000 0.283 26 V C 0.368 176.480 176.094 0.029 0.000 1.023 26 V CA -0.830 61.480 62.300 0.015 0.000 0.857 26 V CB 1.138 32.969 31.823 0.013 0.000 0.985 26 V HN 0.763 nan 8.190 nan 0.000 0.443 27 L N 3.609 124.871 121.223 0.065 0.000 2.436 27 L HA 0.211 4.551 4.340 0.000 0.000 0.265 27 L C 1.857 178.763 176.870 0.060 0.000 1.168 27 L CA -0.071 54.802 54.840 0.055 0.000 0.815 27 L CB 1.396 43.494 42.059 0.064 0.000 1.109 27 L HN 0.882 nan 8.230 nan 0.000 0.462 28 S N 0.270 115.996 115.700 0.043 0.000 2.488 28 S HA -0.180 4.290 4.470 0.000 0.000 0.246 28 S C 1.110 175.740 174.600 0.050 0.000 0.992 28 S CA 1.262 59.486 58.200 0.040 0.000 0.963 28 S CB -0.522 62.696 63.200 0.029 0.000 0.754 28 S HN 0.878 nan 8.310 nan 0.000 0.519 29 N N 0.620 119.356 118.700 0.060 0.000 2.235 29 N HA 0.232 4.972 4.740 0.000 0.000 0.209 29 N C 1.177 176.738 175.510 0.085 0.000 1.122 29 N CA 0.616 53.704 53.050 0.063 0.000 0.845 29 N CB -0.006 38.515 38.487 0.056 0.000 1.004 29 N HN 0.570 nan 8.380 nan 0.000 0.499 30 G N 0.223 109.090 108.800 0.112 0.000 2.234 30 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 30 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 30 G C -0.179 174.877 174.900 0.260 0.000 0.997 30 G CA -0.073 45.122 45.100 0.158 0.000 0.623 30 G HN 0.533 nan 8.290 nan 0.000 0.514 31 N N 0.049 118.878 118.700 0.215 0.000 2.399 31 N HA 0.529 5.269 4.740 0.000 0.000 0.250 31 N C -0.122 175.530 175.510 0.236 0.000 1.272 31 N CA -0.029 53.174 53.050 0.255 0.000 0.928 31 N CB 0.849 39.430 38.487 0.157 0.000 1.158 31 N HN 0.246 nan 8.380 nan 0.000 0.463 32 I N 0.964 121.641 120.570 0.179 0.000 2.412 32 I HA 0.125 4.295 4.170 0.000 0.000 0.296 32 I C -0.155 175.988 176.117 0.042 0.000 0.987 32 I CA -0.440 60.898 61.300 0.063 0.000 1.180 32 I CB 1.749 39.660 38.000 -0.147 0.000 1.340 32 I HN 0.435 nan 8.210 nan 0.000 0.455 33 Q N 5.701 125.526 119.800 0.043 0.000 2.348 33 Q HA 0.371 4.711 4.340 0.000 0.000 0.265 33 Q C -0.055 175.961 176.000 0.028 0.000 0.998 33 Q CA -0.487 55.340 55.803 0.040 0.000 0.831 33 Q CB 1.539 30.299 28.738 0.037 0.000 1.251 33 Q HN 0.725 nan 8.270 nan 0.000 0.456 34 L N 2.225 123.462 121.223 0.023 0.000 2.240 34 L HA 0.049 4.389 4.340 0.000 0.000 0.211 34 L C 0.866 177.718 176.870 -0.030 0.000 1.106 34 L CA 0.830 55.661 54.840 -0.016 0.000 0.793 34 L CB 0.032 42.052 42.059 -0.064 0.000 0.927 34 L HN 0.661 nan 8.230 nan 0.000 0.446 35 T N -3.925 110.637 114.554 0.014 0.000 2.907 35 T HA 0.273 4.623 4.350 0.000 0.000 0.292 35 T C -0.436 174.265 174.700 0.002 0.000 1.043 35 T CA -0.823 61.274 62.100 -0.004 0.000 1.003 35 T CB 2.116 70.994 68.868 0.016 0.000 1.084 35 T HN -0.095 nan 8.240 nan 0.000 0.483 36 N N 1.959 120.642 118.700 -0.029 0.000 2.420 36 N HA 0.134 4.874 4.740 0.000 0.000 0.249 36 N C 0.589 176.061 175.510 -0.063 0.000 1.033 36 N CA -0.570 52.458 53.050 -0.037 0.000 0.944 36 N CB 0.842 39.305 38.487 -0.041 0.000 1.113 36 N HN 0.488 nan 8.380 nan 0.000 0.502 37 L N 3.854 125.039 121.223 -0.062 0.000 2.191 37 L HA -0.049 4.291 4.340 0.000 0.000 0.212 37 L C 1.484 178.256 176.870 -0.164 0.000 1.103 37 L CA 1.331 56.100 54.840 -0.119 0.000 0.769 37 L CB -0.520 41.500 42.059 -0.066 0.000 0.908 37 L HN 0.645 nan 8.230 nan 0.000 0.438 38 N N -1.021 117.629 118.700 -0.084 0.000 2.322 38 N HA 0.042 4.782 4.740 0.000 0.000 0.194 38 N C 0.178 175.653 175.510 -0.060 0.000 1.126 38 N CA -0.026 52.991 53.050 -0.056 0.000 0.845 38 N CB 0.449 38.930 38.487 -0.010 0.000 0.976 38 N HN 0.283 nan 8.380 nan 0.000 0.475 39 K N 1.005 121.353 120.400 -0.086 0.000 2.156 39 K HA 0.421 4.741 4.320 0.000 0.000 0.250 39 K C -0.646 175.900 176.600 -0.091 0.000 0.955 39 K CA -0.638 55.607 56.287 -0.070 0.000 0.855 39 K CB 2.705 35.170 32.500 -0.059 0.000 1.101 39 K HN -0.222 nan 8.250 nan 0.000 0.434 40 V N 2.625 122.502 119.914 -0.062 0.000 2.509 40 V HA 0.073 4.193 4.120 0.000 0.000 0.284 40 V C 0.328 176.386 176.094 -0.059 0.000 1.047 40 V CA -0.377 61.889 62.300 -0.057 0.000 0.952 40 V CB 0.777 32.584 31.823 -0.028 0.000 0.988 40 V HN 0.929 nan 8.190 nan 0.000 0.469 41 N N 1.771 120.432 118.700 -0.065 0.000 2.727 41 N HA -0.178 4.562 4.740 0.000 0.000 0.249 41 N C 0.309 175.774 175.510 -0.075 0.000 1.048 41 N CA 0.494 53.505 53.050 -0.065 0.000 0.714 41 N CB -0.330 38.128 38.487 -0.049 0.000 0.959 41 N HN 0.695 nan 8.380 nan 0.000 0.544 42 S N 0.159 115.808 115.700 -0.084 0.000 2.568 42 S HA 0.378 4.848 4.470 0.000 0.000 0.282 42 S C 0.036 174.574 174.600 -0.105 0.000 1.338 42 S CA -0.193 57.956 58.200 -0.085 0.000 1.045 42 S CB 0.793 63.943 63.200 -0.083 0.000 0.873 42 S HN 0.191 nan 8.310 nan 0.000 0.516 43 V N 3.258 123.111 119.914 -0.101 0.000 2.711 43 V HA 0.730 4.850 4.120 0.000 0.000 0.304 43 V C 0.298 176.330 176.094 -0.103 0.000 1.097 43 V CA -0.432 61.793 62.300 -0.125 0.000 0.906 43 V CB 1.724 33.470 31.823 -0.128 0.000 1.015 43 V HN 1.050 nan 8.190 nan 0.000 0.427 44 G N 4.024 112.755 108.800 -0.115 0.000 2.701 44 G HA2 0.800 4.760 3.960 0.000 0.000 0.300 44 G HA3 0.800 4.760 3.960 0.000 0.000 0.300 44 G C -1.223 173.631 174.900 -0.076 0.000 1.410 44 G CA -0.796 44.262 45.100 -0.071 0.000 1.014 44 G HN 0.587 nan 8.290 nan 0.000 0.509 45 R N 0.443 120.918 120.500 -0.041 0.000 2.725 45 R HA 0.742 5.082 4.340 0.000 0.000 0.277 45 R C -1.697 174.575 176.300 -0.047 0.000 0.987 45 R CA -0.947 55.136 56.100 -0.029 0.000 0.901 45 R CB 2.887 33.180 30.300 -0.012 0.000 1.207 45 R HN 0.437 nan 8.270 nan 0.000 0.463 46 V N 3.974 123.834 119.914 -0.090 0.000 2.656 46 V HA 0.643 4.763 4.120 0.000 0.000 0.307 46 V C -1.261 174.689 176.094 -0.240 0.000 1.051 46 V CA -0.692 61.453 62.300 -0.258 0.000 0.893 46 V CB 1.888 33.501 31.823 -0.351 0.000 0.999 46 V HN 0.585 nan 8.190 nan 0.000 0.426 47 L N 4.949 126.005 121.223 -0.279 0.000 2.350 47 L HA 0.518 4.858 4.340 0.000 0.000 0.260 47 L C -1.392 175.419 176.870 -0.099 0.000 1.015 47 L CA -1.002 53.727 54.840 -0.186 0.000 0.821 47 L CB 2.251 44.190 42.059 -0.200 0.000 1.370 47 L HN 0.713 nan 8.230 nan 0.000 0.416 48 Y N 1.138 121.375 120.300 -0.104 0.000 2.436 48 Y HA 0.251 4.801 4.550 0.000 0.000 0.336 48 Y C 0.953 176.736 175.900 -0.195 0.000 1.049 48 Y CA -0.061 57.910 58.100 -0.216 0.000 1.294 48 Y CB 1.419 39.700 38.460 -0.298 0.000 1.179 48 Y HN 0.714 nan 8.280 nan 0.000 0.520 49 A N 5.935 128.412 122.820 -0.572 0.000 1.869 49 A HA -0.213 4.107 4.320 0.000 0.000 0.218 49 A C 1.113 178.403 177.584 -0.490 0.000 1.203 49 A CA 1.442 53.197 52.037 -0.470 0.000 0.638 49 A CB -0.655 18.108 19.000 -0.394 0.000 0.831 49 A HN 0.736 nan 8.150 nan 0.000 0.450 50 M N 1.173 120.297 119.600 -0.793 0.000 2.238 50 M HA 0.218 4.699 4.480 0.000 0.000 0.350 50 M C -2.178 174.010 176.300 -0.186 0.000 1.321 50 M CA -2.551 52.488 55.300 -0.435 0.000 1.097 50 M CB 0.464 32.840 32.600 -0.374 0.000 1.713 50 M HN 0.176 nan 8.290 nan 0.000 0.455 51 P HA 0.164 nan 4.420 nan 0.000 0.275 51 P C -1.107 176.227 177.300 0.057 0.000 1.227 51 P CA -0.285 62.800 63.100 -0.025 0.000 0.781 51 P CB 0.595 32.261 31.700 -0.058 0.000 0.906 52 V N 4.430 124.415 119.914 0.119 0.000 2.459 52 V HA 0.340 4.461 4.120 0.000 0.000 0.295 52 V C 0.984 177.153 176.094 0.125 0.000 1.029 52 V CA -0.735 61.677 62.300 0.187 0.000 0.874 52 V CB 1.388 33.420 31.823 0.349 0.000 0.985 52 V HN 0.529 nan 8.190 nan 0.000 0.438 53 R N 4.866 125.420 120.500 0.091 0.000 2.419 53 R HA 0.285 4.625 4.340 0.000 0.000 0.305 53 R C 1.123 177.478 176.300 0.092 0.000 1.242 53 R CA -0.267 55.843 56.100 0.015 0.000 1.105 53 R CB 0.196 30.482 30.300 -0.024 0.000 1.116 53 R HN 0.892 nan 8.270 nan 0.000 0.523 54 I N 2.168 122.819 120.570 0.135 0.000 2.676 54 I HA 0.126 4.296 4.170 0.000 0.000 0.259 54 I C 0.090 176.434 176.117 0.378 0.000 1.194 54 I CA 0.051 61.528 61.300 0.295 0.000 1.473 54 I CB -0.199 38.019 38.000 0.363 0.000 1.096 54 I HN 0.399 nan 8.210 nan 0.000 0.443 55 W N 0.389 121.751 121.300 0.103 0.000 3.248 55 W HA 0.621 5.281 4.660 0.000 0.000 0.311 55 W C -1.430 175.130 176.519 0.068 0.000 1.258 55 W CA -1.268 56.131 57.345 0.090 0.000 1.191 55 W CB 0.558 30.069 29.460 0.086 0.000 1.389 55 W HN -0.202 nan 8.180 nan 0.000 0.561 56 S N 0.756 116.600 115.700 0.240 0.000 2.525 56 S HA 0.357 4.827 4.470 0.000 0.000 0.290 56 S C 1.072 175.777 174.600 0.176 0.000 1.152 56 S CA 0.273 58.512 58.200 0.066 0.000 1.072 56 S CB 1.550 64.805 63.200 0.091 0.000 1.027 56 S HN 0.577 nan 8.310 nan 0.000 0.500 57 S N 3.779 119.477 115.700 -0.003 0.000 2.461 57 S HA 0.090 4.561 4.470 0.000 0.000 0.228 57 S C 1.719 176.392 174.600 0.121 0.000 1.005 57 S CA 0.485 58.748 58.200 0.104 0.000 0.942 57 S CB -0.414 62.778 63.200 -0.013 0.000 0.776 57 S HN 0.850 nan 8.310 nan 0.000 0.514 58 A N 2.074 124.941 122.820 0.078 0.000 1.911 58 A HA 0.122 4.442 4.320 0.000 0.000 0.212 58 A C 2.410 180.043 177.584 0.083 0.000 1.189 58 A CA 1.460 53.538 52.037 0.068 0.000 0.639 58 A CB -1.033 17.992 19.000 0.041 0.000 0.839 58 A HN 0.682 nan 8.150 nan 0.000 0.449 59 T N -5.004 109.610 114.554 0.100 0.000 3.044 59 T HA 0.392 4.743 4.350 0.000 0.000 0.250 59 T C 1.488 176.262 174.700 0.122 0.000 1.081 59 T CA 1.165 63.323 62.100 0.097 0.000 1.040 59 T CB 0.191 69.112 68.868 0.088 0.000 0.962 59 T HN 1.630 nan 8.240 nan 0.000 0.506 60 G N 1.809 110.718 108.800 0.181 0.000 2.196 60 G HA2 -0.305 3.655 3.960 0.000 0.000 0.268 60 G HA3 -0.305 3.655 3.960 0.000 0.000 0.268 60 G C -0.059 174.951 174.900 0.184 0.000 0.975 60 G CA 0.245 45.462 45.100 0.195 0.000 0.648 60 G HN 0.705 nan 8.290 nan 0.000 0.538 61 N N -0.290 118.524 118.700 0.190 0.000 2.520 61 N HA 0.423 5.163 4.740 0.000 0.000 0.273 61 N C -0.103 175.562 175.510 0.259 0.000 1.155 61 N CA -0.263 52.892 53.050 0.175 0.000 0.967 61 N CB 1.484 40.054 38.487 0.137 0.000 1.092 61 N HN 0.086 nan 8.380 nan 0.000 0.457 62 V N 1.507 121.558 119.914 0.229 0.000 2.483 62 V HA 0.519 4.639 4.120 0.000 0.000 0.295 62 V C 0.411 176.674 176.094 0.281 0.000 1.035 62 V CA -0.861 61.620 62.300 0.302 0.000 0.896 62 V CB 1.286 33.258 31.823 0.248 0.000 0.986 62 V HN 0.747 nan 8.190 nan 0.000 0.447 63 A N 3.689 126.701 122.820 0.320 0.000 2.287 63 A HA 0.727 5.047 4.320 0.000 0.000 0.273 63 A C 0.379 178.176 177.584 0.355 0.000 1.091 63 A CA -0.200 52.008 52.037 0.285 0.000 0.817 63 A CB 0.531 19.698 19.000 0.277 0.000 1.069 63 A HN 0.759 nan 8.150 nan 0.000 0.492 64 S N -0.660 115.194 115.700 0.257 0.000 2.638 64 S HA 0.820 5.290 4.470 0.000 0.000 0.298 64 S C -0.888 173.846 174.600 0.224 0.000 1.111 64 S CA -0.245 58.085 58.200 0.217 0.000 1.027 64 S CB 1.025 64.253 63.200 0.047 0.000 1.064 64 S HN 0.963 nan 8.310 nan 0.000 0.525 65 F N 0.434 120.434 119.950 0.084 0.000 2.641 65 F HA 0.808 5.335 4.527 0.000 0.000 0.308 65 F C -1.856 173.845 175.800 -0.165 0.000 1.105 65 F CA -1.358 56.545 58.000 -0.162 0.000 0.964 65 F CB 0.681 39.492 39.000 -0.314 0.000 1.294 65 F HN 0.418 nan 8.300 nan 0.000 0.442 66 L N 2.450 123.655 121.223 -0.029 0.000 2.346 66 L HA 0.895 5.235 4.340 0.000 0.000 0.276 66 L C -0.764 176.065 176.870 -0.069 0.000 1.006 66 L CA 0.075 54.894 54.840 -0.035 0.000 0.817 66 L CB 2.089 44.088 42.059 -0.099 0.000 1.272 66 L HN 1.078 nan 8.230 nan 0.000 0.421 67 T N 2.428 117.040 114.554 0.097 0.000 3.047 67 T HA 0.715 5.065 4.350 0.000 0.000 0.340 67 T C -1.472 173.347 174.700 0.198 0.000 1.421 67 T CA 0.048 62.251 62.100 0.172 0.000 1.090 67 T CB 0.930 70.037 68.868 0.400 0.000 1.292 67 T HN 0.963 nan 8.240 nan 0.000 0.480 68 S N 2.964 118.812 115.700 0.246 0.000 2.595 68 S HA 1.005 5.475 4.470 0.000 0.000 0.281 68 S C -1.190 173.597 174.600 0.312 0.000 1.117 68 S CA -0.815 57.423 58.200 0.063 0.000 0.873 68 S CB 1.821 65.009 63.200 -0.019 0.000 1.108 68 S HN 1.243 nan 8.310 nan 0.000 0.477 69 F N -1.788 118.265 119.950 0.171 0.000 2.807 69 F HA 0.843 5.370 4.527 0.000 0.000 0.316 69 F C -1.058 174.745 175.800 0.005 0.000 1.162 69 F CA -0.623 57.481 58.000 0.174 0.000 0.910 69 F CB 0.914 40.037 39.000 0.206 0.000 1.314 69 F HN 0.933 nan 8.300 nan 0.000 0.454 70 S N 0.980 116.827 115.700 0.246 0.000 2.541 70 S HA 0.909 5.379 4.470 0.000 0.000 0.280 70 S C -1.328 173.312 174.600 0.067 0.000 1.112 70 S CA -0.569 57.630 58.200 -0.000 0.000 0.925 70 S CB 2.071 65.248 63.200 -0.039 0.000 1.067 70 S HN 1.457 nan 8.310 nan 0.000 0.479 71 F N -0.586 119.357 119.950 -0.011 0.000 2.675 71 F HA 0.888 5.415 4.527 0.000 0.000 0.324 71 F C -0.741 175.051 175.800 -0.012 0.000 1.106 71 F CA -1.095 56.872 58.000 -0.056 0.000 0.970 71 F CB 1.187 40.091 39.000 -0.160 0.000 1.385 71 F HN 0.777 nan 8.300 nan 0.000 0.489 72 E N 1.410 121.839 120.200 0.380 0.000 2.290 72 E HA 0.470 4.821 4.350 0.000 0.000 0.274 72 E C -1.940 174.803 176.600 0.238 0.000 0.889 72 E CA -0.854 55.697 56.400 0.253 0.000 0.760 72 E CB 1.998 31.766 29.700 0.114 0.000 1.206 72 E HN 0.815 nan 8.360 nan 0.000 0.419 73 M N 4.148 123.875 119.600 0.211 0.000 2.078 73 M HA 0.335 4.815 4.480 0.000 0.000 0.320 73 M C -0.766 175.547 176.300 0.020 0.000 0.969 73 M CA -0.644 54.699 55.300 0.071 0.000 0.929 73 M CB 1.676 34.350 32.600 0.123 0.000 1.504 73 M HN 0.258 nan 8.290 nan 0.000 0.419 74 K N 2.276 122.659 120.400 -0.029 0.000 2.207 74 K HA 0.365 4.685 4.320 0.000 0.000 0.255 74 K C -0.876 175.708 176.600 -0.025 0.000 0.941 74 K CA -0.605 55.674 56.287 -0.013 0.000 0.825 74 K CB 1.453 33.954 32.500 0.002 0.000 1.119 74 K HN 0.462 nan 8.250 nan 0.000 0.430 75 D N 2.818 123.218 120.400 -0.001 0.000 2.377 75 D HA 0.288 4.928 4.640 0.000 0.000 0.245 75 D C 0.220 176.539 176.300 0.031 0.000 1.196 75 D CA 0.054 54.064 54.000 0.016 0.000 0.962 75 D CB 0.733 41.549 40.800 0.026 0.000 1.127 75 D HN 0.579 nan 8.370 nan 0.000 0.471 76 I N -3.528 117.080 120.570 0.063 0.000 2.894 76 I HA 0.430 4.600 4.170 0.000 0.000 0.302 76 I C -0.852 175.326 176.117 0.102 0.000 1.188 76 I CA -1.156 60.197 61.300 0.088 0.000 1.014 76 I CB 2.244 40.316 38.000 0.121 0.000 1.242 76 I HN -0.118 nan 8.210 nan 0.000 0.430 77 K N 2.730 123.174 120.400 0.074 0.000 2.276 77 K HA 0.354 4.674 4.320 0.000 0.000 0.285 77 K C -1.147 175.459 176.600 0.010 0.000 1.062 77 K CA -0.294 56.009 56.287 0.027 0.000 0.918 77 K CB 0.673 33.178 32.500 0.009 0.000 1.055 77 K HN 0.761 nan 8.250 nan 0.000 0.477 78 D N 1.218 121.531 120.400 -0.145 0.000 2.952 78 D HA 0.107 4.747 4.640 0.000 0.000 0.373 78 D C -0.790 175.404 176.300 -0.177 0.000 1.360 78 D CA -0.485 53.443 54.000 -0.120 0.000 0.788 78 D CB -0.016 40.706 40.800 -0.131 0.000 1.192 78 D HN 0.256 nan 8.370 nan 0.000 0.462 79 Y N 0.498 120.807 120.300 0.016 0.000 2.340 79 Y HA 0.349 4.900 4.550 0.000 0.000 0.327 79 Y C 0.869 176.787 175.900 0.030 0.000 1.321 79 Y CA -0.683 57.428 58.100 0.019 0.000 1.433 79 Y CB 0.540 39.009 38.460 0.014 0.000 1.373 79 Y HN -0.062 nan 8.280 nan 0.000 0.538 80 D N 1.659 122.198 120.400 0.232 0.000 2.351 80 D HA 0.201 4.841 4.640 0.000 0.000 0.251 80 D C -2.581 173.816 176.300 0.161 0.000 1.137 80 D CA -1.396 52.707 54.000 0.172 0.000 0.879 80 D CB 0.760 41.661 40.800 0.168 0.000 1.181 80 D HN 0.091 nan 8.370 nan 0.000 0.448 81 P HA 0.195 nan 4.420 nan 0.000 0.264 81 P C -1.347 176.050 177.300 0.161 0.000 1.537 81 P CA 0.250 63.421 63.100 0.118 0.000 1.189 81 P CB 0.404 32.163 31.700 0.097 0.000 1.687 82 A N 2.487 125.390 122.820 0.139 0.000 2.609 82 A HA 0.485 4.805 4.320 0.000 0.000 0.291 82 A C -0.108 177.597 177.584 0.201 0.000 1.096 82 A CA -0.431 51.707 52.037 0.168 0.000 0.684 82 A CB 1.068 20.106 19.000 0.062 0.000 1.282 82 A HN 0.199 nan 8.150 nan 0.000 0.412 83 D N -0.935 119.602 120.400 0.228 0.000 2.422 83 D HA 0.443 5.083 4.640 0.000 0.000 0.218 83 D C 0.737 177.171 176.300 0.223 0.000 1.047 83 D CA 1.590 55.692 54.000 0.171 0.000 0.885 83 D CB 0.880 41.708 40.800 0.046 0.000 1.035 83 D HN 1.201 nan 8.370 nan 0.000 0.502 84 G N -0.325 108.646 108.800 0.285 0.000 2.362 84 G HA2 0.200 4.160 3.960 0.000 0.000 0.288 84 G HA3 0.200 4.160 3.960 0.000 0.000 0.288 84 G C -1.808 173.107 174.900 0.025 0.000 1.305 84 G CA -0.951 44.279 45.100 0.217 0.000 0.910 84 G HN 0.009 nan 8.290 nan 0.000 0.518 85 I N 0.467 121.062 120.570 0.042 0.000 2.582 85 I HA 0.642 4.812 4.170 0.000 0.000 0.292 85 I C -0.632 175.574 176.117 0.148 0.000 1.066 85 I CA -0.839 60.431 61.300 -0.050 0.000 1.053 85 I CB 2.224 40.017 38.000 -0.346 0.000 1.241 85 I HN 0.596 nan 8.210 nan 0.000 0.421 86 I N 5.575 126.205 120.570 0.100 0.000 2.533 86 I HA 0.423 4.593 4.170 0.000 0.000 0.290 86 I C -1.537 174.763 176.117 0.305 0.000 1.056 86 I CA -0.707 60.692 61.300 0.166 0.000 1.057 86 I CB 2.199 40.154 38.000 -0.075 0.000 1.240 86 I HN 0.475 nan 8.210 nan 0.000 0.423 87 F N 9.612 129.708 119.950 0.244 0.000 2.410 87 F HA 0.659 5.186 4.527 0.000 0.000 0.349 87 F C -1.277 174.618 175.800 0.157 0.000 1.117 87 F CA -0.683 57.308 58.000 -0.015 0.000 1.104 87 F CB 0.802 39.834 39.000 0.055 0.000 1.122 87 F HN 0.313 nan 8.300 nan 0.000 0.483 88 F N 5.270 124.684 119.950 -0.893 0.000 2.643 88 F HA 0.801 5.328 4.527 0.000 0.000 0.314 88 F C -1.938 173.412 175.800 -0.750 0.000 1.096 88 F CA -2.282 55.342 58.000 -0.627 0.000 0.953 88 F CB 0.849 39.670 39.000 -0.298 0.000 1.345 88 F HN 0.264 nan 8.300 nan 0.000 0.468 89 I N 1.834 122.064 120.570 -0.567 0.000 2.509 89 I HA 0.873 5.043 4.170 0.000 0.000 0.293 89 I C -0.321 175.581 176.117 -0.358 0.000 1.020 89 I CA -0.964 59.858 61.300 -0.797 0.000 1.088 89 I CB 1.650 39.212 38.000 -0.730 0.000 1.267 89 I HN 1.059 nan 8.210 nan 0.000 0.430 90 A N 6.097 128.669 122.820 -0.413 0.000 2.581 90 A HA 0.813 5.133 4.320 0.000 0.000 0.290 90 A C -3.002 174.418 177.584 -0.274 0.000 1.119 90 A CA -1.458 50.450 52.037 -0.214 0.000 0.670 90 A CB 1.326 20.343 19.000 0.027 0.000 1.280 90 A HN 0.383 nan 8.150 nan 0.000 0.425 91 P HA 0.103 nan 4.420 nan 0.000 0.267 91 P C 0.508 177.715 177.300 -0.155 0.000 1.200 91 P CA 0.317 63.290 63.100 -0.211 0.000 0.772 91 P CB 0.381 31.962 31.700 -0.199 0.000 0.855 92 E N 1.428 121.549 120.200 -0.132 0.000 2.396 92 E HA -0.231 4.119 4.350 0.000 0.000 0.200 92 E C 0.020 176.566 176.600 -0.091 0.000 1.023 92 E CA 1.371 57.702 56.400 -0.115 0.000 0.857 92 E CB -0.664 28.977 29.700 -0.098 0.000 0.775 92 E HN 0.500 nan 8.360 nan 0.000 0.525 93 D N 0.384 120.740 120.400 -0.074 0.000 2.358 93 D HA -0.005 4.635 4.640 0.000 0.000 0.224 93 D C 0.044 176.319 176.300 -0.042 0.000 1.123 93 D CA -0.265 53.704 54.000 -0.051 0.000 0.833 93 D CB 0.441 41.220 40.800 -0.035 0.000 0.946 93 D HN -0.075 nan 8.370 nan 0.000 0.505 94 T N 0.624 115.148 114.554 -0.050 0.000 2.867 94 T HA 0.065 4.415 4.350 0.000 0.000 0.297 94 T C -0.384 174.304 174.700 -0.019 0.000 0.989 94 T CA 0.063 62.150 62.100 -0.022 0.000 1.159 94 T CB 0.374 69.248 68.868 0.010 0.000 0.928 94 T HN 0.065 nan 8.240 nan 0.000 0.538 95 Q N 3.264 123.052 119.800 -0.020 0.000 2.484 95 Q HA 0.450 4.790 4.340 0.000 0.000 0.285 95 Q C -0.048 175.922 176.000 -0.050 0.000 1.097 95 Q CA -0.867 54.918 55.803 -0.030 0.000 0.802 95 Q CB 1.950 30.672 28.738 -0.027 0.000 1.444 95 Q HN 0.708 nan 8.270 nan 0.000 0.429 96 I N 3.003 123.537 120.570 -0.061 0.000 2.668 96 I HA 0.002 4.172 4.170 0.000 0.000 0.285 96 I C -1.801 174.267 176.117 -0.081 0.000 1.168 96 I CA -1.188 60.056 61.300 -0.092 0.000 1.424 96 I CB -0.061 37.887 38.000 -0.086 0.000 1.377 96 I HN 0.201 nan 8.210 nan 0.000 0.560 97 P HA -0.114 nan 4.420 nan 0.000 0.265 97 P C -0.424 176.844 177.300 -0.053 0.000 1.167 97 P CA 0.123 63.178 63.100 -0.074 0.000 0.760 97 P CB 0.418 32.060 31.700 -0.097 0.000 0.783 98 A N 3.396 126.195 122.820 -0.035 0.000 2.462 98 A HA 0.439 4.759 4.320 0.000 0.000 0.243 98 A C 1.616 179.184 177.584 -0.026 0.000 1.076 98 A CA 0.322 52.344 52.037 -0.026 0.000 0.773 98 A CB -0.898 18.092 19.000 -0.016 0.000 1.010 98 A HN 0.912 nan 8.150 nan 0.000 0.493 99 G N 1.363 110.148 108.800 -0.025 0.000 2.309 99 G HA2 -0.248 3.712 3.960 0.000 0.000 0.286 99 G HA3 -0.248 3.712 3.960 0.000 0.000 0.286 99 G C 0.673 175.557 174.900 -0.027 0.000 1.002 99 G CA 0.998 46.084 45.100 -0.022 0.000 0.786 99 G HN 1.763 nan 8.290 nan 0.000 0.511 100 S N -0.584 115.092 115.700 -0.040 0.000 2.642 100 S HA 0.147 4.617 4.470 0.000 0.000 0.308 100 S C 1.726 176.299 174.600 -0.044 0.000 1.255 100 S CA 0.499 58.667 58.200 -0.052 0.000 1.057 100 S CB -0.064 63.089 63.200 -0.079 0.000 0.785 100 S HN 1.146 nan 8.310 nan 0.000 0.500 101 I N 2.827 123.377 120.570 -0.034 0.000 3.928 101 I HA 0.438 4.608 4.170 0.000 0.000 0.335 101 I C 1.211 177.306 176.117 -0.038 0.000 1.325 101 I CA -0.024 61.261 61.300 -0.025 0.000 1.107 101 I CB -0.882 37.118 38.000 -0.000 0.000 1.014 101 I HN 0.848 nan 8.210 nan 0.000 0.400 102 G N 2.164 110.926 108.800 -0.064 0.000 2.622 102 G HA2 -0.219 3.741 3.960 0.000 0.000 0.307 102 G HA3 -0.219 3.741 3.960 0.000 0.000 0.307 102 G C 0.866 175.728 174.900 -0.064 0.000 1.226 102 G CA 0.711 45.759 45.100 -0.087 0.000 0.997 102 G HN 1.448 nan 8.290 nan 0.000 0.551 103 G N -0.897 107.864 108.800 -0.065 0.000 2.652 103 G HA2 0.132 4.092 3.960 0.000 0.000 0.318 103 G HA3 0.132 4.092 3.960 0.000 0.000 0.318 103 G C 1.826 176.721 174.900 -0.008 0.000 1.295 103 G CA 2.257 47.329 45.100 -0.046 0.000 0.999 103 G HN 2.458 nan 8.290 nan 0.000 0.548 104 G N -0.300 108.566 108.800 0.110 0.000 2.807 104 G HA2 0.273 4.233 3.960 0.000 0.000 0.207 104 G HA3 0.273 4.233 3.960 0.000 0.000 0.207 104 G C 1.535 176.386 174.900 -0.083 0.000 1.151 104 G CA 2.019 47.229 45.100 0.184 0.000 0.800 104 G HN 1.813 nan 8.290 nan 0.000 0.523 105 T N -1.713 112.763 114.554 -0.131 0.000 3.086 105 T HA 0.198 4.548 4.350 0.000 0.000 0.250 105 T C 1.581 176.100 174.700 -0.302 0.000 1.074 105 T CA -0.068 61.863 62.100 -0.282 0.000 0.988 105 T CB -0.300 68.458 68.868 -0.183 0.000 0.988 105 T HN 0.354 nan 8.240 nan 0.000 0.530 106 L N 0.584 121.661 121.223 -0.242 0.000 4.111 106 L HA -0.272 4.068 4.340 0.000 0.000 0.428 106 L C 1.498 178.144 176.870 -0.373 0.000 1.149 106 L CA 0.574 55.243 54.840 -0.286 0.000 0.981 106 L CB -2.451 39.433 42.059 -0.291 0.000 1.914 106 L HN 0.688 nan 8.230 nan 0.000 1.016 107 G N -0.838 107.764 108.800 -0.329 0.000 2.168 107 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 107 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 107 G C 0.567 175.179 174.900 -0.479 0.000 0.997 107 G CA 0.826 45.722 45.100 -0.339 0.000 0.708 107 G HN 1.058 nan 8.290 nan 0.000 0.520 108 V N -3.071 116.473 119.914 -0.617 0.000 3.548 108 V HA 0.679 4.799 4.120 0.000 0.000 0.279 108 V C 0.829 176.552 176.094 -0.619 0.000 1.446 108 V CA 1.268 63.039 62.300 -0.881 0.000 1.023 108 V CB 0.353 31.190 31.823 -1.644 0.000 0.820 108 V HN 1.498 nan 8.190 nan 0.000 0.438 109 S N 0.794 116.270 115.700 -0.373 0.000 2.732 109 S HA 0.674 5.144 4.470 0.000 0.000 0.293 109 S C -0.621 173.919 174.600 -0.101 0.000 1.159 109 S CA 0.010 58.128 58.200 -0.137 0.000 0.847 109 S CB 2.090 65.256 63.200 -0.057 0.000 1.169 109 S HN 0.555 nan 8.310 nan 0.000 0.501 110 D N 0.114 120.496 120.400 -0.030 0.000 2.469 110 D HA 0.328 4.968 4.640 0.000 0.000 0.278 110 D C 1.142 177.458 176.300 0.027 0.000 1.231 110 D CA -0.238 53.758 54.000 -0.007 0.000 1.075 110 D CB -0.759 40.050 40.800 0.015 0.000 1.121 110 D HN 0.404 nan 8.370 nan 0.000 0.571 111 T N -1.159 113.428 114.554 0.056 0.000 2.833 111 T HA -0.085 4.266 4.350 0.000 0.000 0.269 111 T C 1.338 176.161 174.700 0.205 0.000 1.054 111 T CA 0.951 63.118 62.100 0.111 0.000 1.135 111 T CB -0.121 68.787 68.868 0.066 0.000 0.869 111 T HN 0.279 nan 8.240 nan 0.000 0.466 112 K N 0.181 120.677 120.400 0.160 0.000 2.444 112 K HA 0.232 4.552 4.320 0.000 0.000 0.193 112 K C 1.693 178.458 176.600 0.274 0.000 1.024 112 K CA 0.608 57.017 56.287 0.202 0.000 1.077 112 K CB 0.142 32.706 32.500 0.107 0.000 0.833 112 K HN 0.476 nan 8.250 nan 0.000 0.517 113 G N 0.717 109.607 108.800 0.150 0.000 2.195 113 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 113 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 113 G C 0.387 175.287 174.900 0.001 0.000 0.984 113 G CA 0.197 45.244 45.100 -0.089 0.000 0.633 113 G HN 0.539 nan 8.290 nan 0.000 0.525 114 A N -0.112 122.739 122.820 0.052 0.000 2.332 114 A HA 0.927 5.247 4.320 0.000 0.000 0.258 114 A C 0.943 178.598 177.584 0.118 0.000 1.087 114 A CA 0.992 53.068 52.037 0.064 0.000 0.802 114 A CB 1.005 20.028 19.000 0.038 0.000 1.042 114 A HN 2.202 nan 8.150 nan 0.000 0.489 115 G N -1.117 107.780 108.800 0.161 0.000 2.349 115 G HA2 0.440 4.400 3.960 0.000 0.000 0.294 115 G HA3 0.440 4.400 3.960 0.000 0.000 0.294 115 G C -1.492 173.572 174.900 0.273 0.000 1.380 115 G CA -0.662 44.600 45.100 0.270 0.000 0.811 115 G HN 1.025 nan 8.290 nan 0.000 0.519 116 H N -0.024 119.179 119.070 0.222 0.000 2.725 116 H HA 0.627 5.183 4.556 0.000 0.000 0.283 116 H C -0.686 174.781 175.328 0.232 0.000 1.110 116 H CA -0.868 55.244 56.048 0.107 0.000 1.289 116 H CB 0.260 30.060 29.762 0.062 0.000 1.400 116 H HN 0.617 nan 8.280 nan 0.000 0.493 117 F N 1.764 121.786 119.950 0.121 0.000 2.900 117 F HA 0.534 5.061 4.527 0.000 0.000 0.321 117 F C -2.440 173.374 175.800 0.022 0.000 1.160 117 F CA -1.076 56.939 58.000 0.026 0.000 0.890 117 F CB 0.649 39.672 39.000 0.039 0.000 1.334 117 F HN -0.022 nan 8.300 nan 0.000 0.459 118 V N 0.955 120.930 119.914 0.103 0.000 2.668 118 V HA 0.951 5.071 4.120 0.000 0.000 0.304 118 V C -0.186 176.019 176.094 0.185 0.000 1.071 118 V CA -0.033 62.272 62.300 0.008 0.000 0.894 118 V CB 0.997 32.802 31.823 -0.031 0.000 1.008 118 V HN 1.476 nan 8.190 nan 0.000 0.425 119 G N 2.239 111.178 108.800 0.232 0.000 2.576 119 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 119 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 119 G C -1.928 173.110 174.900 0.231 0.000 1.442 119 G CA -0.556 44.694 45.100 0.251 0.000 0.792 119 G HN 0.547 nan 8.290 nan 0.000 0.491 120 V N 1.186 121.270 119.914 0.283 0.000 2.370 120 V HA 0.477 4.597 4.120 0.000 0.000 0.283 120 V C 0.236 176.244 176.094 -0.144 0.000 1.023 120 V CA -0.625 61.733 62.300 0.097 0.000 0.857 120 V CB 0.910 32.862 31.823 0.214 0.000 0.985 120 V HN 0.924 nan 8.190 nan 0.000 0.443 121 E N 4.012 124.020 120.200 -0.320 0.000 2.248 121 E HA 0.581 4.931 4.350 0.000 0.000 0.272 121 E C -1.508 174.610 176.600 -0.804 0.000 1.008 121 E CA -0.679 55.500 56.400 -0.368 0.000 0.856 121 E CB 1.537 31.147 29.700 -0.150 0.000 1.120 121 E HN 0.444 nan 8.360 nan 0.000 0.397 122 F N 1.459 121.356 119.950 -0.088 0.000 2.449 122 F HA 0.223 4.750 4.527 0.000 0.000 0.329 122 F C -0.139 175.663 175.800 0.003 0.000 1.245 122 F CA -0.897 57.028 58.000 -0.124 0.000 1.193 122 F CB 0.848 39.745 39.000 -0.172 0.000 1.425 122 F HN 0.422 nan 8.300 nan 0.000 0.544 123 D N 1.380 121.736 120.400 -0.074 0.000 2.383 123 D HA 0.057 4.697 4.640 0.000 0.000 0.252 123 D C 1.111 177.480 176.300 0.115 0.000 1.166 123 D CA 0.531 54.478 54.000 -0.088 0.000 0.879 123 D CB 1.425 41.915 40.800 -0.517 0.000 1.164 123 D HN 0.514 nan 8.370 nan 0.000 0.462 124 T N 1.038 115.730 114.554 0.230 0.000 3.132 124 T HA 0.133 4.483 4.350 0.000 0.000 0.274 124 T C -0.157 174.714 174.700 0.285 0.000 1.011 124 T CA -0.439 61.816 62.100 0.259 0.000 0.899 124 T CB -0.135 68.883 68.868 0.250 0.000 1.089 124 T HN 0.340 nan 8.240 nan 0.000 0.543 125 Y N 0.968 121.368 120.300 0.166 0.000 2.479 125 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 125 Y C -0.874 175.144 175.900 0.196 0.000 1.055 125 Y CA -1.353 56.841 58.100 0.157 0.000 1.023 125 Y CB 2.181 40.719 38.460 0.131 0.000 1.287 125 Y HN 0.029 nan 8.280 nan 0.000 0.447 126 S N 4.735 120.251 115.700 -0.306 0.000 2.411 126 S HA 0.309 4.779 4.470 0.000 0.000 0.304 126 S C -0.993 173.625 174.600 0.030 0.000 1.098 126 S CA -0.437 57.722 58.200 -0.068 0.000 1.068 126 S CB -0.798 62.320 63.200 -0.137 0.000 1.032 126 S HN 0.659 nan 8.310 nan 0.000 0.511 127 N N 3.033 121.902 118.700 0.282 0.000 2.521 127 N HA 0.145 4.885 4.740 0.000 0.000 0.236 127 N C 1.078 176.641 175.510 0.088 0.000 1.067 127 N CA -0.226 52.981 53.050 0.262 0.000 0.939 127 N CB 1.234 39.952 38.487 0.385 0.000 1.201 127 N HN 0.643 nan 8.380 nan 0.000 0.511 128 S N 1.104 116.819 115.700 0.024 0.000 2.500 128 S HA -0.207 4.263 4.470 0.000 0.000 0.239 128 S C 1.391 175.945 174.600 -0.076 0.000 0.989 128 S CA 0.703 58.893 58.200 -0.015 0.000 0.951 128 S CB -0.181 63.009 63.200 -0.017 0.000 0.759 128 S HN 0.695 nan 8.310 nan 0.000 0.523 129 E N 0.145 120.215 120.200 -0.217 0.000 2.482 129 E HA -0.108 4.242 4.350 0.000 0.000 0.196 129 E C -0.008 176.364 176.600 -0.379 0.000 1.047 129 E CA 0.534 56.719 56.400 -0.358 0.000 0.869 129 E CB -0.330 29.044 29.700 -0.542 0.000 0.836 129 E HN 0.748 nan 8.360 nan 0.000 0.520 130 Y N 1.013 121.349 120.300 0.060 0.000 2.706 130 Y HA 0.312 4.862 4.550 0.000 0.000 0.255 130 Y C -0.134 175.796 175.900 0.050 0.000 1.163 130 Y CA -1.457 56.679 58.100 0.060 0.000 1.174 130 Y CB -0.160 38.349 38.460 0.081 0.000 1.200 130 Y HN -0.110 nan 8.280 nan 0.000 0.544 131 N N 2.059 120.828 118.700 0.116 0.000 2.688 131 N HA -0.216 4.524 4.740 0.000 0.000 0.258 131 N C -0.991 174.555 175.510 0.061 0.000 1.016 131 N CA 0.958 54.048 53.050 0.067 0.000 0.747 131 N CB -0.487 38.035 38.487 0.058 0.000 0.895 131 N HN 0.437 nan 8.380 nan 0.000 0.543 132 D N 0.463 120.902 120.400 0.066 0.000 2.264 132 D HA 0.333 4.973 4.640 0.000 0.000 0.249 132 D C -1.904 174.330 176.300 -0.110 0.000 1.070 132 D CA -1.097 52.913 54.000 0.016 0.000 0.912 132 D CB 1.043 41.929 40.800 0.142 0.000 1.193 132 D HN 0.082 nan 8.370 nan 0.000 0.427 133 P HA 0.109 nan 4.420 nan 0.000 0.272 133 P C -1.811 175.406 177.300 -0.139 0.000 1.230 133 P CA -0.896 62.043 63.100 -0.268 0.000 0.788 133 P CB 0.349 31.778 31.700 -0.452 0.000 0.949 134 P HA -0.078 nan 4.420 nan 0.000 0.221 134 P C 0.362 177.664 177.300 0.003 0.000 1.150 134 P CA 1.364 64.443 63.100 -0.035 0.000 0.800 134 P CB -0.009 31.675 31.700 -0.027 0.000 0.787 135 T N -2.960 111.623 114.554 0.048 0.000 2.949 135 T HA 0.306 4.657 4.350 0.000 0.000 0.287 135 T C -0.001 174.854 174.700 0.258 0.000 1.034 135 T CA -0.864 61.300 62.100 0.106 0.000 1.018 135 T CB 1.015 69.936 68.868 0.089 0.000 1.135 135 T HN -0.222 nan 8.240 nan 0.000 0.532 136 D N 2.090 122.631 120.400 0.234 0.000 2.429 136 D HA 0.158 4.798 4.640 0.000 0.000 0.233 136 D C 0.335 176.941 176.300 0.510 0.000 1.202 136 D CA 1.057 55.256 54.000 0.333 0.000 0.879 136 D CB 0.112 41.020 40.800 0.181 0.000 1.212 136 D HN 0.884 nan 8.370 nan 0.000 0.465 137 H N -3.073 116.254 119.070 0.429 0.000 3.024 137 H HA 0.397 4.953 4.556 0.000 0.000 0.324 137 H C -1.682 173.783 175.328 0.229 0.000 1.347 137 H CA -0.879 55.381 56.048 0.355 0.000 1.182 137 H CB -0.098 29.781 29.762 0.195 0.000 1.889 137 H HN 0.078 nan 8.280 nan 0.000 0.528 138 V N 0.663 120.641 119.914 0.107 0.000 2.630 138 V HA 0.768 4.888 4.120 0.000 0.000 0.305 138 V C 0.644 176.706 176.094 -0.053 0.000 1.046 138 V CA 0.153 62.325 62.300 -0.214 0.000 0.934 138 V CB 1.525 33.147 31.823 -0.335 0.000 1.003 138 V HN 1.082 nan 8.190 nan 0.000 0.451 139 G N 2.943 111.662 108.800 -0.135 0.000 2.690 139 G HA2 0.649 4.609 3.960 0.000 0.000 0.293 139 G HA3 0.649 4.609 3.960 0.000 0.000 0.293 139 G C -1.560 173.329 174.900 -0.019 0.000 1.399 139 G CA -0.628 44.471 45.100 -0.001 0.000 0.890 139 G HN 0.386 nan 8.290 nan 0.000 0.485 140 I N 2.180 122.768 120.570 0.030 0.000 2.307 140 I HA 0.307 4.477 4.170 0.000 0.000 0.289 140 I C -0.757 175.385 176.117 0.042 0.000 1.021 140 I CA -0.880 60.451 61.300 0.052 0.000 1.224 140 I CB 0.951 38.988 38.000 0.062 0.000 1.376 140 I HN 0.308 nan 8.210 nan 0.000 0.470 141 D N 5.978 126.409 120.400 0.051 0.000 2.181 141 D HA 0.479 5.119 4.640 0.000 0.000 0.248 141 D C -0.373 175.841 176.300 -0.144 0.000 1.020 141 D CA -0.309 53.692 54.000 0.001 0.000 0.891 141 D CB 3.272 44.151 40.800 0.131 0.000 1.187 141 D HN 0.092 nan 8.370 nan 0.000 0.443 142 V N 3.284 123.049 119.914 -0.248 0.000 2.439 142 V HA 0.149 4.269 4.120 0.000 0.000 0.277 142 V C 0.093 175.924 176.094 -0.439 0.000 1.008 142 V CA -0.816 61.290 62.300 -0.322 0.000 0.846 142 V CB 0.681 32.415 31.823 -0.149 0.000 1.031 142 V HN 0.554 nan 8.190 nan 0.000 0.441 143 N N 1.608 119.810 118.700 -0.830 0.000 2.741 143 N HA -0.179 4.562 4.740 0.000 0.000 0.251 143 N C 0.013 175.302 175.510 -0.369 0.000 1.112 143 N CA 1.624 54.299 53.050 -0.625 0.000 0.750 143 N CB -0.623 37.708 38.487 -0.260 0.000 1.119 143 N HN 0.829 nan 8.380 nan 0.000 0.561 144 S N -1.403 114.067 115.700 -0.384 0.000 2.558 144 S HA 0.426 4.896 4.470 0.000 0.000 0.277 144 S C 0.508 175.161 174.600 0.088 0.000 1.143 144 S CA -0.178 58.002 58.200 -0.033 0.000 0.865 144 S CB 1.366 64.541 63.200 -0.041 0.000 1.102 144 S HN 0.275 nan 8.310 nan 0.000 0.454 145 V N 0.060 120.000 119.914 0.043 0.000 3.649 145 V HA 0.400 4.520 4.120 0.000 0.000 0.275 145 V C 0.551 176.652 176.094 0.011 0.000 1.281 145 V CA 0.640 62.920 62.300 -0.033 0.000 1.143 145 V CB -0.310 31.308 31.823 -0.342 0.000 0.892 145 V HN 0.778 nan 8.190 nan 0.000 0.441 146 D N 2.266 122.698 120.400 0.053 0.000 2.468 146 D HA 0.188 4.829 4.640 0.000 0.000 0.218 146 D C 0.132 176.471 176.300 0.066 0.000 1.155 146 D CA 0.175 54.239 54.000 0.106 0.000 0.924 146 D CB 0.904 41.770 40.800 0.111 0.000 1.029 146 D HN 0.433 nan 8.370 nan 0.000 0.515 147 S N 1.835 117.585 115.700 0.082 0.000 2.554 147 S HA -0.057 4.413 4.470 0.000 0.000 0.290 147 S C 1.756 176.380 174.600 0.039 0.000 1.309 147 S CA -0.677 57.562 58.200 0.065 0.000 1.047 147 S CB 1.731 64.990 63.200 0.099 0.000 0.828 147 S HN 0.385 nan 8.310 nan 0.000 0.509 148 V N 2.183 122.111 119.914 0.024 0.000 2.548 148 V HA 0.028 4.148 4.120 0.000 0.000 0.249 148 V C 0.922 177.030 176.094 0.024 0.000 1.055 148 V CA 1.599 63.907 62.300 0.014 0.000 1.065 148 V CB -0.353 31.473 31.823 0.005 0.000 0.681 148 V HN 0.832 nan 8.190 nan 0.000 0.462 149 K N -0.364 120.057 120.400 0.035 0.000 2.562 149 K HA 0.447 4.767 4.320 0.000 0.000 0.267 149 K C -1.010 175.624 176.600 0.057 0.000 0.938 149 K CA -0.208 56.103 56.287 0.039 0.000 0.840 149 K CB 2.314 34.835 32.500 0.035 0.000 1.390 149 K HN 0.163 nan 8.250 nan 0.000 0.428 150 T N -1.073 113.517 114.554 0.060 0.000 2.883 150 T HA 0.648 4.998 4.350 0.000 0.000 0.296 150 T C -1.506 173.250 174.700 0.093 0.000 1.117 150 T CA -0.730 61.429 62.100 0.098 0.000 1.006 150 T CB 1.740 70.671 68.868 0.105 0.000 1.191 150 T HN 0.396 nan 8.240 nan 0.000 0.508 151 V N 1.985 121.981 119.914 0.137 0.000 2.733 151 V HA 0.638 4.758 4.120 0.000 0.000 0.306 151 V C -2.920 173.306 176.094 0.220 0.000 1.084 151 V CA -2.329 60.054 62.300 0.140 0.000 0.905 151 V CB 2.185 34.078 31.823 0.117 0.000 1.010 151 V HN 0.900 nan 8.190 nan 0.000 0.424 152 P HA 0.188 nan 4.420 nan 0.000 0.264 152 P C -1.441 176.070 177.300 0.351 0.000 1.193 152 P CA 0.574 63.819 63.100 0.241 0.000 0.763 152 P CB 0.237 32.027 31.700 0.150 0.000 0.810 153 W N 3.684 125.074 121.300 0.150 0.000 3.098 153 W HA 0.568 5.229 4.660 0.000 0.000 0.367 153 W C -1.651 174.948 176.519 0.133 0.000 1.163 153 W CA -0.494 56.938 57.345 0.144 0.000 1.113 153 W CB 1.413 30.982 29.460 0.181 0.000 1.501 153 W HN 0.198 nan 8.180 nan 0.000 0.598 154 N N 1.338 119.526 118.700 -0.853 0.000 2.519 154 N HA 0.297 5.038 4.740 0.000 0.000 0.291 154 N C -2.043 172.701 175.510 -1.277 0.000 1.107 154 N CA -0.298 52.306 53.050 -0.743 0.000 0.904 154 N CB 2.115 40.371 38.487 -0.384 0.000 1.500 154 N HN 0.302 nan 8.380 nan 0.000 0.510 155 S N 2.931 118.108 115.700 -0.871 0.000 2.399 155 S HA 0.366 4.836 4.470 0.000 0.000 0.301 155 S C -0.633 173.803 174.600 -0.274 0.000 1.093 155 S CA -0.505 57.312 58.200 -0.639 0.000 1.077 155 S CB -0.135 62.963 63.200 -0.170 0.000 0.980 155 S HN 0.359 nan 8.310 nan 0.000 0.494 156 V N 5.548 125.329 119.914 -0.221 0.000 2.368 156 V HA 0.283 4.403 4.120 0.000 0.000 0.266 156 V C 0.793 176.863 176.094 -0.039 0.000 1.045 156 V CA -0.664 61.569 62.300 -0.111 0.000 0.899 156 V CB 1.044 32.805 31.823 -0.103 0.000 1.006 156 V HN 0.911 nan 8.190 nan 0.000 0.470 157 S N 4.554 120.239 115.700 -0.024 0.000 2.626 157 S HA 0.303 4.773 4.470 0.000 0.000 0.303 157 S C 1.496 176.097 174.600 0.003 0.000 1.256 157 S CA 1.010 59.209 58.200 -0.001 0.000 1.069 157 S CB -0.183 63.016 63.200 -0.001 0.000 0.807 157 S HN 1.871 nan 8.310 nan 0.000 0.500 158 G N 3.062 111.871 108.800 0.015 0.000 2.253 158 G HA2 -0.183 3.777 3.960 0.000 0.000 0.251 158 G HA3 -0.183 3.777 3.960 0.000 0.000 0.251 158 G C 0.320 175.228 174.900 0.014 0.000 0.998 158 G CA 0.145 45.254 45.100 0.015 0.000 0.621 158 G HN 1.572 nan 8.290 nan 0.000 0.524 159 A N 0.174 123.000 122.820 0.010 0.000 2.425 159 A HA 0.647 4.967 4.320 0.000 0.000 0.249 159 A C 0.536 178.115 177.584 -0.008 0.000 1.084 159 A CA 0.403 52.438 52.037 -0.002 0.000 0.781 159 A CB 0.919 19.911 19.000 -0.014 0.000 1.019 159 A HN 1.159 nan 8.150 nan 0.000 0.490 160 V N 3.432 123.326 119.914 -0.033 0.000 2.432 160 V HA 0.351 4.472 4.120 0.000 0.000 0.275 160 V C 0.012 176.020 176.094 -0.142 0.000 1.043 160 V CA -0.304 61.952 62.300 -0.073 0.000 0.925 160 V CB 1.083 32.879 31.823 -0.045 0.000 0.985 160 V HN 0.594 nan 8.190 nan 0.000 0.466 161 V N 5.296 125.018 119.914 -0.320 0.000 2.459 161 V HA 0.463 4.583 4.120 0.000 0.000 0.295 161 V C -0.030 175.784 176.094 -0.468 0.000 1.029 161 V CA -1.013 61.038 62.300 -0.414 0.000 0.874 161 V CB 1.807 33.234 31.823 -0.660 0.000 0.985 161 V HN 0.803 nan 8.190 nan 0.000 0.438 162 K N 2.933 123.157 120.400 -0.293 0.000 2.159 162 K HA 0.796 5.116 4.320 0.000 0.000 0.266 162 K C -1.266 175.138 176.600 -0.326 0.000 0.975 162 K CA -0.524 55.602 56.287 -0.269 0.000 0.865 162 K CB 2.114 34.523 32.500 -0.152 0.000 1.087 162 K HN 0.475 nan 8.250 nan 0.000 0.446 163 V N 1.800 121.416 119.914 -0.496 0.000 2.789 163 V HA 0.442 4.562 4.120 0.000 0.000 0.311 163 V C -0.639 175.120 176.094 -0.557 0.000 1.073 163 V CA -0.792 61.169 62.300 -0.567 0.000 0.921 163 V CB 2.295 33.604 31.823 -0.857 0.000 1.009 163 V HN 0.788 nan 8.190 nan 0.000 0.426 164 T N 3.075 117.459 114.554 -0.283 0.000 2.921 164 T HA 0.685 5.036 4.350 0.000 0.000 0.297 164 T C -0.821 173.853 174.700 -0.043 0.000 1.013 164 T CA -0.410 61.596 62.100 -0.156 0.000 0.990 164 T CB 1.830 70.645 68.868 -0.088 0.000 1.023 164 T HN 0.394 nan 8.240 nan 0.000 0.447 165 V N 4.033 123.973 119.914 0.045 0.000 2.769 165 V HA 0.667 4.788 4.120 0.000 0.000 0.312 165 V C -0.652 175.501 176.094 0.099 0.000 1.061 165 V CA -0.858 61.529 62.300 0.145 0.000 0.931 165 V CB 2.114 34.148 31.823 0.351 0.000 1.010 165 V HN 0.799 nan 8.190 nan 0.000 0.433 166 I N 3.011 123.585 120.570 0.007 0.000 2.569 166 I HA 0.387 4.557 4.170 0.000 0.000 0.290 166 I C -1.807 174.167 176.117 -0.239 0.000 1.088 166 I CA -0.659 60.562 61.300 -0.132 0.000 1.047 166 I CB 2.294 40.234 38.000 -0.100 0.000 1.237 166 I HN 0.669 nan 8.210 nan 0.000 0.421 167 Y N 5.546 125.450 120.300 -0.661 0.000 2.388 167 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 167 Y C -0.597 175.103 175.900 -0.333 0.000 0.963 167 Y CA -0.829 56.919 58.100 -0.588 0.000 1.240 167 Y CB 1.058 38.889 38.460 -1.049 0.000 1.118 167 Y HN 0.504 nan 8.280 nan 0.000 0.484 168 D N 3.147 123.121 120.400 -0.710 0.000 2.347 168 D HA 0.114 4.754 4.640 0.000 0.000 0.235 168 D C 1.009 176.908 176.300 -0.668 0.000 1.149 168 D CA 0.324 54.031 54.000 -0.489 0.000 0.850 168 D CB 1.316 41.926 40.800 -0.316 0.000 1.061 168 D HN 0.578 nan 8.370 nan 0.000 0.487 169 S N 2.122 117.619 115.700 -0.338 0.000 2.382 169 S HA -0.183 4.287 4.470 0.000 0.000 0.228 169 S C 1.927 176.465 174.600 -0.104 0.000 1.027 169 S CA 1.040 59.170 58.200 -0.115 0.000 0.991 169 S CB -0.230 63.047 63.200 0.130 0.000 0.823 169 S HN 0.330 nan 8.310 nan 0.000 0.469 170 S N 1.635 117.271 115.700 -0.107 0.000 2.356 170 S HA -0.074 4.396 4.470 0.000 0.000 0.223 170 S C 2.178 176.724 174.600 -0.091 0.000 1.032 170 S CA 1.834 59.990 58.200 -0.073 0.000 1.005 170 S CB -0.735 62.429 63.200 -0.060 0.000 0.867 170 S HN 0.943 nan 8.310 nan 0.000 0.449 171 T N -1.463 113.008 114.554 -0.138 0.000 3.081 171 T HA 0.261 4.611 4.350 0.000 0.000 0.250 171 T C 0.461 175.072 174.700 -0.149 0.000 1.100 171 T CA 0.152 62.179 62.100 -0.122 0.000 1.038 171 T CB -0.318 68.479 68.868 -0.119 0.000 0.962 171 T HN 0.397 nan 8.240 nan 0.000 0.516 172 K N 1.089 121.344 120.400 -0.242 0.000 3.088 172 K HA -0.126 4.194 4.320 0.000 0.000 0.273 172 K C -0.680 175.762 176.600 -0.264 0.000 1.111 172 K CA 0.752 56.888 56.287 -0.252 0.000 0.803 172 K CB -2.393 30.107 32.500 -0.000 0.000 1.226 172 K HN 0.473 nan 8.250 nan 0.000 0.485 173 T N 1.464 115.797 114.554 -0.369 0.000 2.749 173 T HA 0.340 4.690 4.350 0.000 0.000 0.295 173 T C -0.116 174.465 174.700 -0.197 0.000 0.936 173 T CA -0.620 61.357 62.100 -0.205 0.000 1.060 173 T CB 0.950 69.725 68.868 -0.155 0.000 0.904 173 T HN 0.194 nan 8.240 nan 0.000 0.500 174 L N 4.049 125.295 121.223 0.039 0.000 2.255 174 L HA 0.601 4.941 4.340 0.000 0.000 0.289 174 L C 0.020 176.941 176.870 0.084 0.000 1.046 174 L CA 0.135 55.075 54.840 0.166 0.000 0.816 174 L CB 1.046 43.278 42.059 0.287 0.000 1.197 174 L HN 0.537 nan 8.230 nan 0.000 0.427 175 S N 4.005 119.733 115.700 0.046 0.000 2.472 175 S HA 0.840 5.310 4.470 0.000 0.000 0.303 175 S C -0.991 173.650 174.600 0.068 0.000 1.099 175 S CA -0.543 57.679 58.200 0.036 0.000 1.077 175 S CB 1.207 64.401 63.200 -0.010 0.000 1.031 175 S HN 0.456 nan 8.310 nan 0.000 0.487 176 V N 3.294 123.250 119.914 0.069 0.000 2.588 176 V HA 0.837 4.957 4.120 0.000 0.000 0.304 176 V C -0.191 175.931 176.094 0.046 0.000 1.042 176 V CA -0.762 61.585 62.300 0.079 0.000 0.877 176 V CB 1.494 33.384 31.823 0.111 0.000 0.996 176 V HN 1.016 nan 8.190 nan 0.000 0.425 177 A N 4.653 127.488 122.820 0.025 0.000 2.340 177 A HA 0.842 5.162 4.320 0.000 0.000 0.297 177 A C -0.858 176.721 177.584 -0.008 0.000 1.195 177 A CA -0.473 51.570 52.037 0.010 0.000 0.769 177 A CB 1.229 20.226 19.000 -0.005 0.000 1.163 177 A HN 0.669 nan 8.150 nan 0.000 0.472 178 V N 1.799 121.726 119.914 0.022 0.000 2.547 178 V HA 0.629 4.749 4.120 0.000 0.000 0.299 178 V C 0.140 176.271 176.094 0.061 0.000 1.040 178 V CA -0.402 61.910 62.300 0.020 0.000 0.913 178 V CB 1.898 33.738 31.823 0.027 0.000 0.992 178 V HN 0.820 nan 8.190 nan 0.000 0.449 179 T N 3.819 118.393 114.554 0.034 0.000 2.977 179 T HA 0.334 4.684 4.350 0.000 0.000 0.346 179 T C 0.132 174.882 174.700 0.084 0.000 1.140 179 T CA -0.444 61.687 62.100 0.051 0.000 1.040 179 T CB -0.125 68.740 68.868 -0.006 0.000 1.046 179 T HN 0.716 nan 8.240 nan 0.000 0.494 180 N N 2.281 121.077 118.700 0.161 0.000 2.202 180 N HA -0.055 4.685 4.740 0.000 0.000 0.218 180 N C 1.271 176.806 175.510 0.042 0.000 1.328 180 N CA -0.323 52.806 53.050 0.132 0.000 0.884 180 N CB 0.634 39.178 38.487 0.095 0.000 1.106 180 N HN 0.661 nan 8.380 nan 0.000 0.439 181 D N 0.337 120.743 120.400 0.009 0.000 2.178 181 D HA -0.226 4.414 4.640 0.000 0.000 0.201 181 D C 0.758 177.055 176.300 -0.005 0.000 0.980 181 D CA 1.400 55.395 54.000 -0.008 0.000 0.842 181 D CB -0.754 40.034 40.800 -0.019 0.000 0.948 181 D HN 0.731 nan 8.370 nan 0.000 0.472 182 N N -0.679 118.019 118.700 -0.003 0.000 2.501 182 N HA 0.077 4.817 4.740 0.000 0.000 0.195 182 N C 1.271 176.785 175.510 0.007 0.000 1.213 182 N CA 0.382 53.431 53.050 -0.000 0.000 0.864 182 N CB -0.046 38.439 38.487 -0.003 0.000 0.999 182 N HN 0.285 nan 8.380 nan 0.000 0.454 183 G N 0.387 109.193 108.800 0.011 0.000 2.168 183 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 183 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 183 G C -0.693 174.222 174.900 0.024 0.000 0.977 183 G CA 0.403 45.511 45.100 0.013 0.000 0.659 183 G HN 0.527 nan 8.290 nan 0.000 0.533 184 D N 0.208 120.630 120.400 0.036 0.000 2.283 184 D HA 0.614 5.254 4.640 0.000 0.000 0.248 184 D C 1.050 177.394 176.300 0.074 0.000 1.072 184 D CA 0.020 54.050 54.000 0.050 0.000 0.929 184 D CB 1.289 42.120 40.800 0.053 0.000 1.182 184 D HN 0.672 nan 8.370 nan 0.000 0.433 185 I N -2.437 118.177 120.570 0.073 0.000 2.648 185 I HA 0.677 4.847 4.170 0.000 0.000 0.304 185 I C -0.714 175.472 176.117 0.115 0.000 1.009 185 I CA -0.615 60.737 61.300 0.087 0.000 1.114 185 I CB 2.209 40.240 38.000 0.053 0.000 1.293 185 I HN 0.044 nan 8.210 nan 0.000 0.449 186 T N 2.716 117.353 114.554 0.138 0.000 2.879 186 T HA 0.583 4.933 4.350 0.000 0.000 0.290 186 T C -0.266 174.490 174.700 0.094 0.000 0.993 186 T CA -0.614 61.577 62.100 0.152 0.000 0.975 186 T CB 1.611 70.640 68.868 0.269 0.000 0.981 186 T HN 0.904 nan 8.240 nan 0.000 0.439 187 T N 0.674 115.273 114.554 0.076 0.000 2.916 187 T HA 0.861 5.211 4.350 0.000 0.000 0.292 187 T C -0.681 174.050 174.700 0.051 0.000 1.055 187 T CA -0.936 61.196 62.100 0.053 0.000 1.009 187 T CB 1.773 70.665 68.868 0.039 0.000 1.118 187 T HN 0.699 nan 8.240 nan 0.000 0.497 188 I N 0.612 121.208 120.570 0.043 0.000 2.722 188 I HA 0.695 4.866 4.170 0.000 0.000 0.292 188 I C -1.556 174.587 176.117 0.043 0.000 1.267 188 I CA -0.859 60.467 61.300 0.042 0.000 1.036 188 I CB 1.600 39.624 38.000 0.039 0.000 1.281 188 I HN 1.172 nan 8.210 nan 0.000 0.423 189 A N 5.141 127.984 122.820 0.037 0.000 2.485 189 A HA 0.937 5.257 4.320 0.000 0.000 0.292 189 A C -1.329 176.276 177.584 0.036 0.000 1.147 189 A CA -0.455 51.603 52.037 0.035 0.000 0.750 189 A CB 2.087 21.097 19.000 0.017 0.000 1.331 189 A HN 0.661 nan 8.150 nan 0.000 0.419 190 Q N -0.178 119.645 119.800 0.039 0.000 2.599 190 Q HA 0.394 4.734 4.340 0.000 0.000 0.248 190 Q C -2.083 173.944 176.000 0.045 0.000 0.964 190 Q CA -0.357 55.468 55.803 0.038 0.000 1.011 190 Q CB 1.253 30.019 28.738 0.047 0.000 1.592 190 Q HN 0.871 nan 8.270 nan 0.000 0.443 191 V N 3.589 123.520 119.914 0.027 0.000 2.637 191 V HA 0.589 4.710 4.120 0.000 0.000 0.296 191 V C -0.286 175.845 176.094 0.062 0.000 1.046 191 V CA -0.050 62.268 62.300 0.030 0.000 1.066 191 V CB 1.194 33.020 31.823 0.004 0.000 0.968 191 V HN 0.604 nan 8.190 nan 0.000 0.483 192 V N 3.875 123.861 119.914 0.120 0.000 2.655 192 V HA 0.297 4.417 4.120 0.000 0.000 0.301 192 V C -0.555 175.639 176.094 0.166 0.000 1.082 192 V CA -0.774 61.603 62.300 0.127 0.000 0.899 192 V CB 2.054 33.967 31.823 0.150 0.000 1.014 192 V HN 0.867 nan 8.190 nan 0.000 0.429 193 D N 4.407 124.852 120.400 0.075 0.000 2.422 193 D HA 0.271 4.911 4.640 0.000 0.000 0.227 193 D C 1.061 177.360 176.300 -0.003 0.000 1.190 193 D CA -0.042 53.986 54.000 0.046 0.000 0.905 193 D CB 1.219 42.007 40.800 -0.020 0.000 1.034 193 D HN 0.474 nan 8.370 nan 0.000 0.507 194 L N 3.330 124.563 121.223 0.016 0.000 2.093 194 L HA -0.129 4.211 4.340 0.000 0.000 0.208 194 L C 2.403 179.179 176.870 -0.156 0.000 1.085 194 L CA 0.852 55.660 54.840 -0.053 0.000 0.755 194 L CB -0.238 41.764 42.059 -0.095 0.000 0.904 194 L HN 0.373 nan 8.230 nan 0.000 0.435 195 K N 0.499 120.677 120.400 -0.369 0.000 2.280 195 K HA -0.143 4.177 4.320 0.000 0.000 0.202 195 K C 1.797 177.983 176.600 -0.689 0.000 1.047 195 K CA 1.211 56.886 56.287 -1.021 0.000 0.942 195 K CB 0.121 32.098 32.500 -0.872 0.000 0.739 195 K HN 0.284 nan 8.250 nan 0.000 0.457 196 A N 0.245 122.880 122.820 -0.308 0.000 2.085 196 A HA 0.098 4.418 4.320 0.000 0.000 0.208 196 A C 1.500 179.045 177.584 -0.064 0.000 1.191 196 A CA 0.170 52.103 52.037 -0.174 0.000 0.799 196 A CB 0.209 19.135 19.000 -0.123 0.000 0.877 196 A HN 0.064 nan 8.150 nan 0.000 0.473 197 K N -0.578 119.804 120.400 -0.031 0.000 2.352 197 K HA 0.398 4.718 4.320 0.000 0.000 0.194 197 K C -0.102 176.592 176.600 0.158 0.000 1.038 197 K CA 0.379 56.688 56.287 0.036 0.000 1.023 197 K CB 0.239 32.739 32.500 -0.001 0.000 0.840 197 K HN 0.414 nan 8.250 nan 0.000 0.519 198 L N 1.571 122.882 121.223 0.147 0.000 2.376 198 L HA 0.396 4.737 4.340 0.000 0.000 0.258 198 L C -2.388 174.709 176.870 0.379 0.000 1.013 198 L CA -2.220 52.733 54.840 0.190 0.000 0.822 198 L CB 2.548 44.648 42.059 0.068 0.000 1.388 198 L HN -0.169 nan 8.230 nan 0.000 0.413 199 P HA 0.119 nan 4.420 nan 0.000 0.286 199 P C -0.204 177.175 177.300 0.133 0.000 1.293 199 P CA -0.189 63.074 63.100 0.272 0.000 0.770 199 P CB 0.851 32.594 31.700 0.072 0.000 1.206 200 E N -0.411 119.546 120.200 -0.405 0.000 2.107 200 E HA -0.092 4.259 4.350 0.000 0.000 0.191 200 E C 0.432 176.800 176.600 -0.387 0.000 0.982 200 E CA 0.992 56.843 56.400 -0.916 0.000 0.809 200 E CB -0.114 28.994 29.700 -0.986 0.000 0.756 200 E HN 0.348 nan 8.360 nan 0.000 0.459 201 R N 1.190 121.554 120.500 -0.226 0.000 2.265 201 R HA 0.282 4.622 4.340 0.000 0.000 0.328 201 R C -0.422 175.808 176.300 -0.117 0.000 0.969 201 R CA -0.403 55.615 56.100 -0.136 0.000 0.832 201 R CB 1.560 31.791 30.300 -0.116 0.000 1.139 201 R HN -0.041 nan 8.270 nan 0.000 0.457 202 V N -1.101 118.747 119.914 -0.110 0.000 3.145 202 V HA 0.674 4.794 4.120 0.000 0.000 0.311 202 V C -0.595 175.378 176.094 -0.202 0.000 1.238 202 V CA -1.087 61.095 62.300 -0.196 0.000 1.066 202 V CB 2.353 33.999 31.823 -0.295 0.000 1.144 202 V HN 0.565 nan 8.190 nan 0.000 0.465 203 K N 0.193 120.383 120.400 -0.350 0.000 2.469 203 K HA 0.670 4.990 4.320 0.000 0.000 0.254 203 K C -2.010 174.248 176.600 -0.571 0.000 0.939 203 K CA -0.334 55.786 56.287 -0.279 0.000 0.812 203 K CB 2.455 34.824 32.500 -0.220 0.000 1.301 203 K HN 0.586 nan 8.250 nan 0.000 0.433 204 F N 0.103 119.861 119.950 -0.320 0.000 2.470 204 F HA 0.719 5.246 4.527 0.000 0.000 0.329 204 F C 0.896 176.403 175.800 -0.488 0.000 1.072 204 F CA -0.111 57.608 58.000 -0.468 0.000 0.989 204 F CB 2.237 41.141 39.000 -0.160 0.000 1.193 204 F HN 0.690 nan 8.300 nan 0.000 0.481 205 G N 0.658 108.941 108.800 -0.861 0.000 2.341 205 G HA2 0.520 4.481 3.960 0.000 0.000 0.299 205 G HA3 0.520 4.481 3.960 0.000 0.000 0.299 205 G C -2.316 171.913 174.900 -1.118 0.000 1.274 205 G CA -0.785 43.773 45.100 -0.904 0.000 0.853 205 G HN 0.261 nan 8.290 nan 0.000 0.493 206 F N 0.159 119.962 119.950 -0.246 0.000 2.563 206 F HA 0.840 5.367 4.527 0.000 0.000 0.316 206 F C 0.502 176.303 175.800 0.002 0.000 1.076 206 F CA -0.739 57.198 58.000 -0.105 0.000 0.921 206 F CB 2.667 41.482 39.000 -0.308 0.000 1.209 206 F HN 0.522 nan 8.300 nan 0.000 0.462 207 S N 1.357 117.120 115.700 0.105 0.000 2.569 207 S HA 0.951 5.421 4.470 0.000 0.000 0.280 207 S C -1.416 173.065 174.600 -0.200 0.000 1.111 207 S CA -0.302 57.820 58.200 -0.130 0.000 0.887 207 S CB 1.559 64.502 63.200 -0.427 0.000 1.095 207 S HN 1.066 nan 8.310 nan 0.000 0.476 208 A N 1.853 124.510 122.820 -0.272 0.000 2.594 208 A HA 0.888 5.208 4.320 0.000 0.000 0.295 208 A C -0.687 176.649 177.584 -0.414 0.000 1.071 208 A CA -0.336 51.441 52.037 -0.432 0.000 0.685 208 A CB 1.375 20.004 19.000 -0.617 0.000 1.285 208 A HN 1.702 nan 8.150 nan 0.000 0.405 209 S N -0.239 115.194 115.700 -0.444 0.000 2.625 209 S HA 0.945 5.415 4.470 0.000 0.000 0.271 209 S C -0.158 174.339 174.600 -0.171 0.000 1.161 209 S CA -0.138 57.902 58.200 -0.267 0.000 0.820 209 S CB 1.292 64.372 63.200 -0.199 0.000 1.137 209 S HN 2.316 nan 8.310 nan 0.000 0.470 210 G N 0.115 108.854 108.800 -0.103 0.000 2.866 210 G HA2 0.789 4.749 3.960 0.000 0.000 0.289 210 G HA3 0.789 4.749 3.960 0.000 0.000 0.289 210 G C -0.611 174.240 174.900 -0.082 0.000 1.396 210 G CA -0.205 44.860 45.100 -0.058 0.000 0.848 210 G HN 1.560 nan 8.290 nan 0.000 0.515 211 S N -1.513 114.136 115.700 -0.085 0.000 2.921 211 S HA 0.499 4.969 4.470 0.000 0.000 0.315 211 S C 1.313 175.877 174.600 -0.060 0.000 1.087 211 S CA -0.255 57.900 58.200 -0.075 0.000 0.877 211 S CB 0.937 64.082 63.200 -0.091 0.000 1.340 211 S HN 0.816 nan 8.310 nan 0.000 0.622 212 L N 0.311 121.519 121.223 -0.025 0.000 2.056 212 L HA 0.193 4.533 4.340 0.000 0.000 0.207 212 L C 2.048 178.974 176.870 0.094 0.000 1.078 212 L CA 2.001 56.851 54.840 0.017 0.000 0.749 212 L CB -1.014 41.062 42.059 0.027 0.000 0.901 212 L HN 0.911 nan 8.230 nan 0.000 0.433 213 G N -1.245 107.605 108.800 0.082 0.000 2.662 213 G HA2 0.098 4.058 3.960 0.000 0.000 0.212 213 G HA3 0.098 4.058 3.960 0.000 0.000 0.212 213 G C 0.711 175.718 174.900 0.180 0.000 1.141 213 G CA 0.403 45.601 45.100 0.164 0.000 0.797 213 G HN 0.471 nan 8.290 nan 0.000 0.531 214 G N 0.436 109.257 108.800 0.036 0.000 2.377 214 G HA2 0.625 4.585 3.960 0.000 0.000 0.316 214 G HA3 0.625 4.585 3.960 0.000 0.000 0.316 214 G C -0.488 174.401 174.900 -0.019 0.000 1.115 214 G CA -0.620 44.486 45.100 0.009 0.000 0.952 214 G HN 0.254 nan 8.290 nan 0.000 0.441 215 R N 1.279 121.783 120.500 0.007 0.000 2.739 215 R HA 0.677 5.017 4.340 0.000 0.000 0.271 215 R C -0.917 175.381 176.300 -0.003 0.000 1.010 215 R CA -0.934 55.116 56.100 -0.084 0.000 0.897 215 R CB 2.524 32.560 30.300 -0.441 0.000 1.236 215 R HN 0.791 nan 8.270 nan 0.000 0.466 216 Q N 0.687 120.469 119.800 -0.029 0.000 2.791 216 Q HA 0.297 4.637 4.340 0.000 0.000 0.280 216 Q C -1.512 174.364 176.000 -0.206 0.000 0.928 216 Q CA -0.870 54.867 55.803 -0.109 0.000 0.819 216 Q CB 0.832 29.470 28.738 -0.168 0.000 1.552 216 Q HN 0.527 nan 8.270 nan 0.000 0.410 217 I N 2.274 122.739 120.570 -0.176 0.000 2.452 217 I HA 0.224 4.394 4.170 0.000 0.000 0.287 217 I C -0.680 175.297 176.117 -0.233 0.000 1.079 217 I CA -0.262 60.968 61.300 -0.116 0.000 1.387 217 I CB 0.180 38.158 38.000 -0.036 0.000 1.404 217 I HN 0.505 nan 8.210 nan 0.000 0.522 218 H N 6.686 125.758 119.070 0.003 0.000 2.638 218 H HA 0.585 5.141 4.556 0.000 0.000 0.317 218 H C -0.851 174.470 175.328 -0.011 0.000 1.006 218 H CA -0.426 55.615 56.048 -0.012 0.000 1.222 218 H CB 0.988 30.717 29.762 -0.055 0.000 1.419 218 H HN 0.401 nan 8.280 nan 0.000 0.489 219 L N 3.866 125.155 121.223 0.111 0.000 2.346 219 L HA 0.444 4.784 4.340 0.000 0.000 0.276 219 L C -0.578 176.337 176.870 0.076 0.000 1.006 219 L CA -0.819 54.072 54.840 0.086 0.000 0.817 219 L CB 1.905 44.021 42.059 0.095 0.000 1.272 219 L HN 0.514 nan 8.230 nan 0.000 0.421 220 I N 2.951 123.525 120.570 0.006 0.000 2.328 220 I HA 0.311 4.481 4.170 0.000 0.000 0.287 220 I C 0.861 177.080 176.117 0.170 0.000 1.012 220 I CA -0.071 61.187 61.300 -0.070 0.000 1.195 220 I CB 1.482 39.260 38.000 -0.370 0.000 1.350 220 I HN 0.726 nan 8.210 nan 0.000 0.464 221 R N 3.168 123.790 120.500 0.204 0.000 2.075 221 R HA 0.078 4.418 4.340 0.000 0.000 0.220 221 R C 0.480 176.965 176.300 0.307 0.000 1.118 221 R CA 0.634 56.884 56.100 0.250 0.000 0.986 221 R CB 0.211 30.595 30.300 0.141 0.000 0.884 221 R HN 0.761 nan 8.270 nan 0.000 0.439 222 S N -1.864 114.035 115.700 0.332 0.000 2.625 222 S HA 0.537 5.007 4.470 0.000 0.000 0.271 222 S C -2.064 172.912 174.600 0.626 0.000 1.161 222 S CA -0.971 57.438 58.200 0.348 0.000 0.820 222 S CB 2.202 65.527 63.200 0.209 0.000 1.137 222 S HN 0.270 nan 8.310 nan 0.000 0.470 223 W N 1.783 123.351 121.300 0.447 0.000 3.827 223 W HA 0.612 5.272 4.660 0.000 0.000 0.307 223 W C -1.314 175.530 176.519 0.543 0.000 1.204 223 W CA -0.253 57.450 57.345 0.597 0.000 1.250 223 W CB 1.306 31.240 29.460 0.790 0.000 1.281 223 W HN 1.255 nan 8.180 nan 0.000 0.494 224 S N 4.689 120.670 115.700 0.469 0.000 2.600 224 S HA 0.927 5.397 4.470 0.000 0.000 0.300 224 S C -1.544 172.953 174.600 -0.172 0.000 1.087 224 S CA -0.534 57.695 58.200 0.048 0.000 0.965 224 S CB 2.783 66.013 63.200 0.051 0.000 1.089 224 S HN 0.785 nan 8.310 nan 0.000 0.496 225 F N 0.305 119.767 119.950 -0.813 0.000 2.654 225 F HA 0.594 5.122 4.527 0.000 0.000 0.314 225 F C -1.559 173.753 175.800 -0.813 0.000 1.116 225 F CA 0.003 57.451 58.000 -0.920 0.000 1.017 225 F CB 1.726 39.755 39.000 -1.618 0.000 1.285 225 F HN 0.762 nan 8.300 nan 0.000 0.448 226 T N 3.792 117.746 114.554 -0.999 0.000 2.991 226 T HA 0.609 4.959 4.350 0.000 0.000 0.303 226 T C -1.331 172.946 174.700 -0.704 0.000 1.015 226 T CA -0.751 60.981 62.100 -0.613 0.000 1.007 226 T CB 1.492 70.168 68.868 -0.321 0.000 1.034 226 T HN 0.696 nan 8.240 nan 0.000 0.446 227 S N 1.855 117.342 115.700 -0.354 0.000 2.542 227 S HA 0.893 5.363 4.470 0.000 0.000 0.293 227 S C -0.780 173.837 174.600 0.029 0.000 1.089 227 S CA -0.810 57.331 58.200 -0.098 0.000 0.961 227 S CB 2.099 65.373 63.200 0.122 0.000 1.062 227 S HN 0.515 nan 8.310 nan 0.000 0.483 228 T N 2.382 116.981 114.554 0.074 0.000 2.971 228 T HA 0.570 4.920 4.350 0.000 0.000 0.304 228 T C -1.523 173.242 174.700 0.108 0.000 1.038 228 T CA -0.466 61.677 62.100 0.071 0.000 1.007 228 T CB 1.336 70.223 68.868 0.032 0.000 1.055 228 T HN 0.670 nan 8.240 nan 0.000 0.451 229 L N 3.865 125.151 121.223 0.105 0.000 2.346 229 L HA 0.687 5.027 4.340 0.000 0.000 0.276 229 L C -1.033 175.889 176.870 0.086 0.000 1.006 229 L CA -0.721 54.189 54.840 0.118 0.000 0.817 229 L CB 1.193 43.330 42.059 0.130 0.000 1.272 229 L HN 0.667 nan 8.230 nan 0.000 0.421 230 I N 4.438 125.058 120.570 0.083 0.000 2.322 230 I HA 0.149 4.319 4.170 0.000 0.000 0.292 230 I C 1.219 177.373 176.117 0.062 0.000 1.060 230 I CA 0.055 61.392 61.300 0.062 0.000 1.309 230 I CB 1.311 39.343 38.000 0.054 0.000 1.415 230 I HN 0.859 nan 8.210 nan 0.000 0.492 231 T N 0.394 114.978 114.554 0.050 0.000 2.942 231 T HA -0.070 4.280 4.350 0.000 0.000 0.265 231 T C 1.201 175.925 174.700 0.039 0.000 1.062 231 T CA 0.472 62.599 62.100 0.045 0.000 1.139 231 T CB -0.061 68.829 68.868 0.037 0.000 0.883 231 T HN 0.573 nan 8.240 nan 0.000 0.468 232 T N 0.000 114.574 114.554 0.034 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.117 62.100 0.029 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658