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 1v6i_1_B 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 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 E N 1.251 121.474 120.200 0.038 0.000 2.055 2 E HA 0.550 4.902 4.350 0.003 0.000 0.274 2 E C -0.783 175.847 176.600 0.051 0.000 0.949 2 E CA -0.070 56.356 56.400 0.045 0.000 0.775 2 E CB 0.787 30.520 29.700 0.054 0.000 1.097 2 E HN 0.541 nan 8.360 nan 0.000 0.404 3 T N 3.164 117.741 114.554 0.039 0.000 2.829 3 T HA 0.400 4.752 4.350 0.003 0.000 0.280 3 T C -0.841 173.887 174.700 0.046 0.000 0.999 3 T CA -0.526 61.592 62.100 0.030 0.000 0.983 3 T CB 1.474 70.340 68.868 -0.003 0.000 0.968 3 T HN 0.193 nan 8.240 nan 0.000 0.446 4 V N 3.570 123.521 119.914 0.062 0.000 2.487 4 V HA 0.802 4.924 4.120 0.003 0.000 0.298 4 V C -0.245 175.870 176.094 0.035 0.000 1.028 4 V CA -0.634 61.733 62.300 0.111 0.000 0.860 4 V CB 1.632 33.590 31.823 0.226 0.000 0.991 4 V HN 1.072 nan 8.190 nan 0.000 0.427 5 S N 4.788 120.483 115.700 -0.009 0.000 2.550 5 S HA 0.958 5.430 4.470 0.003 0.000 0.270 5 S C -1.133 173.373 174.600 -0.156 0.000 1.145 5 S CA -0.709 57.377 58.200 -0.191 0.000 0.852 5 S CB 2.458 65.539 63.200 -0.198 0.000 1.119 5 S HN 1.142 nan 8.310 nan 0.000 0.465 6 F N -0.844 118.926 119.950 -0.301 0.000 2.741 6 F HA 0.850 5.379 4.527 0.003 0.000 0.311 6 F C -1.382 174.114 175.800 -0.507 0.000 1.149 6 F CA -0.956 56.762 58.000 -0.470 0.000 0.930 6 F CB 1.115 39.699 39.000 -0.692 0.000 1.312 6 F HN 0.760 nan 8.300 nan 0.000 0.450 7 N N 0.454 118.947 118.700 -0.346 0.000 2.425 7 N HA 0.614 5.356 4.740 0.003 0.000 0.289 7 N C -2.398 172.858 175.510 -0.424 0.000 1.074 7 N CA -0.439 52.441 53.050 -0.284 0.000 0.905 7 N CB 1.411 39.794 38.487 -0.173 0.000 1.586 7 N HN 0.608 nan 8.380 nan 0.000 0.490 8 F N 2.358 122.345 119.950 0.061 0.000 2.434 8 F HA 0.462 4.990 4.527 0.003 0.000 0.355 8 F C 1.144 176.833 175.800 -0.186 0.000 1.115 8 F CA -0.840 57.078 58.000 -0.136 0.000 1.010 8 F CB 1.536 40.368 39.000 -0.280 0.000 1.234 8 F HN 0.484 nan 8.300 nan 0.000 0.439 9 N N 0.977 119.667 118.700 -0.016 0.000 2.373 9 N HA 0.024 4.766 4.740 0.003 0.000 0.181 9 N C -0.156 175.308 175.510 -0.077 0.000 1.082 9 N CA 0.367 53.407 53.050 -0.017 0.000 0.885 9 N CB 0.581 39.068 38.487 0.001 0.000 0.977 9 N HN 0.586 nan 8.380 nan 0.000 0.462 10 S N -0.846 114.724 115.700 -0.216 0.000 2.578 10 S HA 0.611 5.083 4.470 0.003 0.000 0.272 10 S C -1.381 172.978 174.600 -0.402 0.000 1.145 10 S CA -0.902 57.173 58.200 -0.207 0.000 0.835 10 S CB 1.003 64.194 63.200 -0.016 0.000 1.104 10 S HN -0.046 nan 8.310 nan 0.000 0.458 11 F N 1.191 121.219 119.950 0.130 0.000 2.561 11 F HA 0.844 5.372 4.527 0.002 0.000 0.321 11 F C 0.435 176.296 175.800 0.101 0.000 1.065 11 F CA -0.360 57.700 58.000 0.099 0.000 0.934 11 F CB 2.584 41.630 39.000 0.077 0.000 1.215 11 F HN 0.912 nan 8.300 nan 0.000 0.471 12 S N -0.432 115.448 115.700 0.300 0.000 2.546 12 S HA 0.465 4.937 4.470 0.003 0.000 0.272 12 S C -1.296 173.432 174.600 0.213 0.000 1.140 12 S CA -1.224 57.096 58.200 0.200 0.000 0.920 12 S CB 1.420 64.704 63.200 0.140 0.000 1.083 12 S HN 0.618 nan 8.310 nan 0.000 0.476 13 E N 0.763 121.053 120.200 0.150 0.000 2.442 13 E HA 0.390 4.742 4.350 0.003 0.000 0.262 13 E C 1.238 177.926 176.600 0.147 0.000 1.004 13 E CA 0.745 57.237 56.400 0.153 0.000 0.928 13 E CB 0.108 29.833 29.700 0.041 0.000 0.937 13 E HN 1.264 nan 8.360 nan 0.000 0.446 14 G N 3.169 112.072 108.800 0.170 0.000 2.213 14 G HA2 -0.340 3.622 3.960 0.003 0.000 0.236 14 G HA3 -0.340 3.622 3.960 0.003 0.000 0.236 14 G C 0.199 175.154 174.900 0.092 0.000 0.991 14 G CA 0.120 45.284 45.100 0.108 0.000 0.629 14 G HN 0.678 nan 8.290 nan 0.000 0.517 15 N N 1.672 120.441 118.700 0.115 0.000 2.434 15 N HA 0.343 5.085 4.740 0.003 0.000 0.268 15 N C -0.904 174.616 175.510 0.018 0.000 1.256 15 N CA -0.869 52.231 53.050 0.084 0.000 0.914 15 N CB 1.014 39.576 38.487 0.125 0.000 1.088 15 N HN 0.061 nan 8.380 nan 0.000 0.478 16 P HA -0.045 nan 4.420 nan 0.000 0.226 16 P C 0.431 177.666 177.300 -0.108 0.000 1.153 16 P CA 0.537 63.608 63.100 -0.048 0.000 0.777 16 P CB 0.228 31.908 31.700 -0.034 0.000 0.794 17 A N -1.124 121.656 122.820 -0.068 0.000 2.206 17 A HA 0.065 4.387 4.320 0.003 0.000 0.211 17 A C 0.989 178.438 177.584 -0.226 0.000 1.158 17 A CA 0.622 52.587 52.037 -0.121 0.000 0.761 17 A CB -0.725 18.360 19.000 0.143 0.000 0.801 17 A HN 0.165 nan 8.150 nan 0.000 0.473 18 I N -0.393 120.026 120.570 -0.252 0.000 2.569 18 I HA 0.244 4.416 4.170 0.003 0.000 0.296 18 I C -0.832 174.962 176.117 -0.538 0.000 1.028 18 I CA -0.599 60.450 61.300 -0.418 0.000 1.082 18 I CB 2.146 39.810 38.000 -0.560 0.000 1.264 18 I HN 0.100 nan 8.210 nan 0.000 0.429 19 N N 4.696 123.089 118.700 -0.512 0.000 2.392 19 N HA 0.531 5.273 4.740 0.003 0.000 0.283 19 N C -1.500 173.743 175.510 -0.446 0.000 1.003 19 N CA -0.559 52.254 53.050 -0.397 0.000 0.892 19 N CB 1.483 39.841 38.487 -0.215 0.000 1.193 19 N HN 0.252 nan 8.380 nan 0.000 0.487 20 F N 1.390 121.309 119.950 -0.052 0.000 2.443 20 F HA 0.379 4.907 4.527 0.003 0.000 0.335 20 F C 0.340 176.113 175.800 -0.044 0.000 1.104 20 F CA -0.539 57.429 58.000 -0.053 0.000 1.013 20 F CB 1.432 40.397 39.000 -0.057 0.000 1.136 20 F HN 0.185 nan 8.300 nan 0.000 0.470 21 Q N 1.787 121.679 119.800 0.153 0.000 2.304 21 Q HA 0.607 4.949 4.340 0.003 0.000 0.270 21 Q C 0.247 176.268 176.000 0.034 0.000 1.035 21 Q CA -0.624 55.218 55.803 0.064 0.000 0.781 21 Q CB 2.566 31.321 28.738 0.029 0.000 1.261 21 Q HN 0.946 nan 8.270 nan 0.000 0.444 22 G N 2.484 111.289 108.800 0.007 0.000 2.512 22 G HA2 -0.236 3.725 3.960 0.003 0.000 0.240 22 G HA3 -0.236 3.725 3.960 0.003 0.000 0.240 22 G C -0.652 174.229 174.900 -0.031 0.000 1.246 22 G CA -0.289 44.798 45.100 -0.021 0.000 0.919 22 G HN 0.701 nan 8.290 nan 0.000 0.577 23 D N 1.226 121.598 120.400 -0.047 0.000 2.856 23 D HA 0.327 4.969 4.640 0.003 0.000 0.242 23 D C 0.917 177.170 176.300 -0.079 0.000 1.226 23 D CA 0.232 54.195 54.000 -0.062 0.000 0.855 23 D CB 0.082 40.846 40.800 -0.060 0.000 1.065 23 D HN 0.427 nan 8.370 nan 0.000 0.462 24 V N 0.236 120.096 119.914 -0.090 0.000 2.732 24 V HA 0.368 4.490 4.120 0.003 0.000 0.297 24 V C 0.802 176.731 176.094 -0.276 0.000 1.060 24 V CA -0.052 62.160 62.300 -0.147 0.000 1.038 24 V CB 1.761 33.537 31.823 -0.079 0.000 1.003 24 V HN 0.125 nan 8.190 nan 0.000 0.481 25 T N 3.050 117.437 114.554 -0.279 0.000 2.956 25 T HA 0.535 4.887 4.350 0.003 0.000 0.312 25 T C -1.244 173.301 174.700 -0.258 0.000 1.151 25 T CA -0.349 61.581 62.100 -0.283 0.000 1.024 25 T CB 1.629 70.401 68.868 -0.161 0.000 1.140 25 T HN 0.361 nan 8.240 nan 0.000 0.473 26 V N 6.169 125.932 119.914 -0.251 0.000 2.370 26 V HA 0.455 4.577 4.120 0.003 0.000 0.279 26 V C 0.441 176.506 176.094 -0.049 0.000 1.029 26 V CA -0.697 61.529 62.300 -0.123 0.000 0.870 26 V CB 0.914 32.688 31.823 -0.081 0.000 0.984 26 V HN 0.754 nan 8.190 nan 0.000 0.451 27 L N 3.644 124.863 121.223 -0.007 0.000 2.466 27 L HA 0.238 4.579 4.340 0.003 0.000 0.257 27 L C 1.880 178.767 176.870 0.028 0.000 1.189 27 L CA -0.020 54.824 54.840 0.007 0.000 0.813 27 L CB 1.001 43.071 42.059 0.018 0.000 1.118 27 L HN 0.823 nan 8.230 nan 0.000 0.471 28 S N 0.078 115.791 115.700 0.022 0.000 2.419 28 S HA -0.172 4.300 4.470 0.003 0.000 0.233 28 S C 1.183 175.807 174.600 0.040 0.000 1.016 28 S CA 1.184 59.400 58.200 0.027 0.000 0.974 28 S CB -0.627 62.584 63.200 0.019 0.000 0.786 28 S HN 0.870 nan 8.310 nan 0.000 0.492 29 N N 1.192 119.919 118.700 0.045 0.000 2.449 29 N HA 0.270 5.012 4.740 0.003 0.000 0.191 29 N C 1.224 176.779 175.510 0.075 0.000 1.161 29 N CA 0.653 53.735 53.050 0.052 0.000 0.863 29 N CB -0.468 38.047 38.487 0.047 0.000 0.980 29 N HN 0.600 nan 8.380 nan 0.000 0.458 30 G N -0.749 108.108 108.800 0.096 0.000 2.195 30 G HA2 -0.299 3.663 3.960 0.003 0.000 0.246 30 G HA3 -0.299 3.663 3.960 0.003 0.000 0.246 30 G C -0.331 174.712 174.900 0.238 0.000 0.984 30 G CA -0.044 45.143 45.100 0.144 0.000 0.633 30 G HN 0.551 nan 8.290 nan 0.000 0.525 31 N N -0.119 118.691 118.700 0.183 0.000 2.503 31 N HA 0.556 5.298 4.740 0.003 0.000 0.267 31 N C -0.081 175.514 175.510 0.141 0.000 1.214 31 N CA -0.304 52.870 53.050 0.207 0.000 0.959 31 N CB 0.918 39.479 38.487 0.122 0.000 1.142 31 N HN 0.208 nan 8.380 nan 0.000 0.455 32 I N 1.474 122.087 120.570 0.071 0.000 2.336 32 I HA 0.107 4.278 4.170 0.003 0.000 0.292 32 I C -0.042 176.037 176.117 -0.063 0.000 0.991 32 I CA -0.353 60.901 61.300 -0.078 0.000 1.227 32 I CB 1.490 39.313 38.000 -0.295 0.000 1.366 32 I HN 0.408 nan 8.210 nan 0.000 0.466 33 Q N 5.900 125.661 119.800 -0.066 0.000 2.340 33 Q HA 0.357 4.699 4.340 0.003 0.000 0.259 33 Q C 0.203 176.172 176.000 -0.051 0.000 0.964 33 Q CA -0.457 55.323 55.803 -0.038 0.000 0.900 33 Q CB 1.500 30.218 28.738 -0.033 0.000 1.228 33 Q HN 0.744 nan 8.270 nan 0.000 0.449 34 L N 2.077 123.289 121.223 -0.018 0.000 2.131 34 L HA 0.048 4.389 4.340 0.003 0.000 0.206 34 L C 1.064 177.911 176.870 -0.038 0.000 1.087 34 L CA 0.792 55.608 54.840 -0.039 0.000 0.767 34 L CB -0.022 41.998 42.059 -0.065 0.000 0.917 34 L HN 0.652 nan 8.230 nan 0.000 0.441 35 T N -3.543 111.020 114.554 0.014 0.000 2.932 35 T HA 0.278 4.630 4.350 0.003 0.000 0.289 35 T C -0.294 174.395 174.700 -0.018 0.000 1.039 35 T CA -0.786 61.314 62.100 -0.000 0.000 1.024 35 T CB 2.185 71.086 68.868 0.055 0.000 1.090 35 T HN -0.105 nan 8.240 nan 0.000 0.496 36 N N 1.380 120.053 118.700 -0.045 0.000 2.426 36 N HA 0.147 4.889 4.740 0.003 0.000 0.257 36 N C 0.444 175.905 175.510 -0.082 0.000 1.002 36 N CA -0.684 52.330 53.050 -0.059 0.000 0.942 36 N CB 0.858 39.308 38.487 -0.061 0.000 1.112 36 N HN 0.470 nan 8.380 nan 0.000 0.499 37 L N 3.235 124.404 121.223 -0.089 0.000 2.549 37 L HA 0.025 4.367 4.340 0.003 0.000 0.230 37 L C 1.343 178.105 176.870 -0.180 0.000 1.162 37 L CA 0.865 55.616 54.840 -0.147 0.000 0.834 37 L CB -0.548 41.446 42.059 -0.109 0.000 0.947 37 L HN 0.574 nan 8.230 nan 0.000 0.452 38 N N -1.097 117.536 118.700 -0.112 0.000 2.184 38 N HA 0.094 4.836 4.740 0.003 0.000 0.206 38 N C 0.191 175.658 175.510 -0.072 0.000 1.151 38 N CA 0.121 53.122 53.050 -0.081 0.000 0.878 38 N CB 0.906 39.370 38.487 -0.039 0.000 1.014 38 N HN 0.308 nan 8.380 nan 0.000 0.512 39 K N 0.748 121.095 120.400 -0.087 0.000 2.156 39 K HA 0.428 4.749 4.320 0.003 0.000 0.254 39 K C -0.387 176.168 176.600 -0.076 0.000 0.950 39 K CA -0.619 55.628 56.287 -0.066 0.000 0.849 39 K CB 2.749 35.215 32.500 -0.058 0.000 1.100 39 K HN -0.278 nan 8.250 nan 0.000 0.434 40 V N 2.922 122.806 119.914 -0.050 0.000 2.583 40 V HA 0.016 4.137 4.120 0.003 0.000 0.287 40 V C 0.422 176.488 176.094 -0.046 0.000 1.051 40 V CA -0.142 62.132 62.300 -0.043 0.000 1.010 40 V CB 0.386 32.197 31.823 -0.020 0.000 0.988 40 V HN 0.927 nan 8.190 nan 0.000 0.478 41 N N 1.819 120.489 118.700 -0.050 0.000 2.727 41 N HA -0.177 4.565 4.740 0.003 0.000 0.249 41 N C 0.281 175.756 175.510 -0.058 0.000 1.048 41 N CA 0.514 53.534 53.050 -0.050 0.000 0.714 41 N CB -0.374 38.090 38.487 -0.038 0.000 0.959 41 N HN 0.715 nan 8.380 nan 0.000 0.544 42 S N 0.253 115.914 115.700 -0.066 0.000 2.562 42 S HA 0.385 4.856 4.470 0.003 0.000 0.281 42 S C 0.040 174.592 174.600 -0.080 0.000 1.333 42 S CA -0.249 57.910 58.200 -0.068 0.000 1.052 42 S CB 0.820 63.980 63.200 -0.067 0.000 0.884 42 S HN 0.186 nan 8.310 nan 0.000 0.506 43 V N 3.740 123.604 119.914 -0.082 0.000 2.623 43 V HA 0.753 4.875 4.120 0.003 0.000 0.304 43 V C 0.431 176.472 176.094 -0.088 0.000 1.054 43 V CA -0.420 61.818 62.300 -0.103 0.000 0.882 43 V CB 1.830 33.587 31.823 -0.111 0.000 1.002 43 V HN 1.038 nan 8.190 nan 0.000 0.424 44 G N 4.182 112.924 108.800 -0.097 0.000 2.687 44 G HA2 0.784 4.746 3.960 0.003 0.000 0.301 44 G HA3 0.784 4.746 3.960 0.003 0.000 0.301 44 G C -1.157 173.718 174.900 -0.042 0.000 1.416 44 G CA -0.782 44.282 45.100 -0.060 0.000 1.005 44 G HN 0.576 nan 8.290 nan 0.000 0.509 45 R N 0.721 121.230 120.500 0.014 0.000 2.673 45 R HA 0.675 5.017 4.340 0.003 0.000 0.281 45 R C -1.701 174.664 176.300 0.109 0.000 0.991 45 R CA -0.918 55.220 56.100 0.064 0.000 0.896 45 R CB 2.889 33.228 30.300 0.064 0.000 1.201 45 R HN 0.420 nan 8.270 nan 0.000 0.457 46 V N 4.857 124.833 119.914 0.103 0.000 2.540 46 V HA 0.619 4.741 4.120 0.003 0.000 0.302 46 V C -1.239 174.847 176.094 -0.014 0.000 1.035 46 V CA -0.667 61.651 62.300 0.029 0.000 0.873 46 V CB 1.640 33.471 31.823 0.014 0.000 0.992 46 V HN 0.599 nan 8.190 nan 0.000 0.428 47 L N 5.801 126.975 121.223 -0.081 0.000 2.388 47 L HA 0.506 4.848 4.340 0.003 0.000 0.264 47 L C -1.166 175.716 176.870 0.020 0.000 0.998 47 L CA -0.987 53.828 54.840 -0.040 0.000 0.817 47 L CB 2.106 44.102 42.059 -0.104 0.000 1.338 47 L HN 0.694 nan 8.230 nan 0.000 0.414 48 Y N 1.424 121.730 120.300 0.010 0.000 2.569 48 Y HA 0.126 4.678 4.550 0.003 0.000 0.332 48 Y C 1.102 176.902 175.900 -0.168 0.000 1.120 48 Y CA 0.119 58.117 58.100 -0.171 0.000 1.416 48 Y CB 1.404 39.657 38.460 -0.345 0.000 1.210 48 Y HN 0.717 nan 8.280 nan 0.000 0.528 49 A N 6.641 129.100 122.820 -0.603 0.000 1.978 49 A HA -0.171 4.151 4.320 0.003 0.000 0.220 49 A C 1.265 178.564 177.584 -0.474 0.000 1.170 49 A CA 1.200 52.953 52.037 -0.472 0.000 0.636 49 A CB -0.478 18.277 19.000 -0.409 0.000 0.810 49 A HN 0.799 nan 8.150 nan 0.000 0.448 50 M N 0.785 119.923 119.600 -0.770 0.000 2.216 50 M HA 0.361 4.843 4.480 0.003 0.000 0.356 50 M C -2.751 173.474 176.300 -0.126 0.000 1.205 50 M CA -2.340 52.726 55.300 -0.390 0.000 1.122 50 M CB 1.263 33.658 32.600 -0.341 0.000 1.571 50 M HN -0.103 nan 8.290 nan 0.000 0.464 51 P HA 0.165 nan 4.420 nan 0.000 0.271 51 P C -1.335 176.019 177.300 0.090 0.000 1.216 51 P CA -0.364 62.739 63.100 0.005 0.000 0.776 51 P CB 0.733 32.417 31.700 -0.026 0.000 0.881 52 V N 3.959 123.962 119.914 0.147 0.000 2.459 52 V HA 0.356 4.478 4.120 0.003 0.000 0.295 52 V C 0.674 176.862 176.094 0.157 0.000 1.029 52 V CA -0.739 61.692 62.300 0.219 0.000 0.874 52 V CB 1.529 33.592 31.823 0.399 0.000 0.985 52 V HN 0.462 nan 8.190 nan 0.000 0.438 53 R N 4.887 125.461 120.500 0.123 0.000 2.325 53 R HA 0.253 4.595 4.340 0.003 0.000 0.323 53 R C 0.943 177.331 176.300 0.146 0.000 1.177 53 R CA -0.165 55.972 56.100 0.062 0.000 1.018 53 R CB 0.251 30.560 30.300 0.015 0.000 1.070 53 R HN 0.902 nan 8.270 nan 0.000 0.495 54 I N 2.312 122.998 120.570 0.193 0.000 3.059 54 I HA 0.213 4.385 4.170 0.003 0.000 0.270 54 I C 0.118 176.487 176.117 0.419 0.000 1.238 54 I CA -0.182 61.320 61.300 0.338 0.000 1.478 54 I CB -0.047 38.179 38.000 0.377 0.000 1.097 54 I HN 0.390 nan 8.210 nan 0.000 0.455 55 W N 0.624 121.993 121.300 0.115 0.000 3.248 55 W HA 0.627 5.289 4.660 0.003 0.000 0.311 55 W C -1.806 174.757 176.519 0.073 0.000 1.258 55 W CA -1.273 56.131 57.345 0.099 0.000 1.191 55 W CB 0.779 30.297 29.460 0.095 0.000 1.389 55 W HN -0.219 nan 8.180 nan 0.000 0.561 56 S N 1.235 117.056 115.700 0.202 0.000 2.449 56 S HA 0.342 4.814 4.470 0.003 0.000 0.310 56 S C 1.005 175.681 174.600 0.128 0.000 1.096 56 S CA 0.179 58.379 58.200 0.000 0.000 1.095 56 S CB 1.381 64.609 63.200 0.047 0.000 1.007 56 S HN 0.558 nan 8.310 nan 0.000 0.474 57 S N 4.332 119.982 115.700 -0.082 0.000 2.474 57 S HA 0.000 4.472 4.470 0.003 0.000 0.235 57 S C 1.823 176.491 174.600 0.112 0.000 0.997 57 S CA 0.617 58.889 58.200 0.119 0.000 0.949 57 S CB -0.400 62.791 63.200 -0.016 0.000 0.766 57 S HN 0.850 nan 8.310 nan 0.000 0.517 58 A N 2.055 124.908 122.820 0.054 0.000 1.930 58 A HA 0.048 4.370 4.320 0.003 0.000 0.215 58 A C 2.469 180.095 177.584 0.071 0.000 1.176 58 A CA 1.724 53.791 52.037 0.050 0.000 0.632 58 A CB -0.994 18.020 19.000 0.023 0.000 0.819 58 A HN 0.724 nan 8.150 nan 0.000 0.445 59 T N -6.053 108.556 114.554 0.093 0.000 3.000 59 T HA 0.426 4.777 4.350 0.003 0.000 0.248 59 T C 1.485 176.258 174.700 0.122 0.000 1.034 59 T CA 1.163 63.319 62.100 0.093 0.000 1.060 59 T CB 0.315 69.232 68.868 0.083 0.000 0.983 59 T HN 1.675 nan 8.240 nan 0.000 0.482 60 G N 1.688 110.602 108.800 0.189 0.000 2.176 60 G HA2 -0.241 3.721 3.960 0.003 0.000 0.253 60 G HA3 -0.241 3.721 3.960 0.003 0.000 0.253 60 G C -0.124 174.892 174.900 0.194 0.000 0.979 60 G CA -0.049 45.177 45.100 0.211 0.000 0.641 60 G HN 0.695 nan 8.290 nan 0.000 0.530 61 N N -0.353 118.461 118.700 0.191 0.000 2.508 61 N HA 0.448 5.190 4.740 0.003 0.000 0.264 61 N C -0.158 175.500 175.510 0.247 0.000 1.216 61 N CA -0.053 53.099 53.050 0.170 0.000 0.943 61 N CB 1.469 40.035 38.487 0.132 0.000 1.113 61 N HN 0.086 nan 8.380 nan 0.000 0.447 62 V N 1.244 121.285 119.914 0.213 0.000 2.628 62 V HA 0.551 4.673 4.120 0.003 0.000 0.306 62 V C 0.129 176.381 176.094 0.263 0.000 1.045 62 V CA -0.874 61.595 62.300 0.281 0.000 0.905 62 V CB 1.540 33.512 31.823 0.249 0.000 0.997 62 V HN 0.761 nan 8.190 nan 0.000 0.436 63 A N 3.148 126.163 122.820 0.325 0.000 2.322 63 A HA 0.706 5.028 4.320 0.003 0.000 0.269 63 A C 0.340 178.138 177.584 0.358 0.000 1.094 63 A CA -0.160 52.056 52.037 0.298 0.000 0.807 63 A CB 0.501 19.691 19.000 0.316 0.000 1.047 63 A HN 0.758 nan 8.150 nan 0.000 0.487 64 S N -0.137 115.701 115.700 0.230 0.000 2.608 64 S HA 0.793 5.265 4.470 0.003 0.000 0.291 64 S C -0.761 173.954 174.600 0.192 0.000 1.146 64 S CA -0.231 58.061 58.200 0.154 0.000 1.043 64 S CB 0.769 63.970 63.200 0.003 0.000 1.037 64 S HN 0.857 nan 8.310 nan 0.000 0.520 65 F N 0.617 120.623 119.950 0.093 0.000 2.631 65 F HA 0.830 5.359 4.527 0.003 0.000 0.308 65 F C -1.756 173.964 175.800 -0.133 0.000 1.097 65 F CA -1.506 56.411 58.000 -0.137 0.000 0.952 65 F CB 0.887 39.751 39.000 -0.226 0.000 1.307 65 F HN 0.383 nan 8.300 nan 0.000 0.450 66 L N 2.272 123.478 121.223 -0.027 0.000 2.406 66 L HA 0.824 5.166 4.340 0.003 0.000 0.272 66 L C -1.044 175.780 176.870 -0.077 0.000 0.980 66 L CA 0.092 54.914 54.840 -0.030 0.000 0.831 66 L CB 1.843 43.843 42.059 -0.098 0.000 1.253 66 L HN 1.045 nan 8.230 nan 0.000 0.406 67 T N 2.754 117.380 114.554 0.120 0.000 2.933 67 T HA 0.799 5.150 4.350 0.003 0.000 0.305 67 T C -1.313 173.497 174.700 0.183 0.000 1.092 67 T CA -0.005 62.214 62.100 0.199 0.000 1.008 67 T CB 1.178 70.342 68.868 0.494 0.000 1.102 67 T HN 0.917 nan 8.240 nan 0.000 0.469 68 S N 3.542 119.381 115.700 0.232 0.000 2.541 68 S HA 0.927 5.399 4.470 0.003 0.000 0.280 68 S C -1.087 173.702 174.600 0.316 0.000 1.112 68 S CA -0.774 57.469 58.200 0.072 0.000 0.925 68 S CB 1.206 64.411 63.200 0.008 0.000 1.067 68 S HN 0.836 nan 8.310 nan 0.000 0.479 69 F N -0.714 119.357 119.950 0.202 0.000 2.686 69 F HA 0.888 5.417 4.527 0.003 0.000 0.311 69 F C -0.739 175.097 175.800 0.059 0.000 1.128 69 F CA -0.820 57.309 58.000 0.215 0.000 0.946 69 F CB 1.227 40.372 39.000 0.242 0.000 1.336 69 F HN 0.770 nan 8.300 nan 0.000 0.457 70 S N 1.211 117.079 115.700 0.280 0.000 2.536 70 S HA 0.896 5.368 4.470 0.003 0.000 0.287 70 S C -1.252 173.414 174.600 0.110 0.000 1.101 70 S CA -0.568 57.661 58.200 0.048 0.000 0.950 70 S CB 1.850 65.048 63.200 -0.003 0.000 1.056 70 S HN 1.243 nan 8.310 nan 0.000 0.481 71 F N -0.646 119.312 119.950 0.014 0.000 2.675 71 F HA 0.891 5.420 4.527 0.003 0.000 0.324 71 F C -0.756 175.048 175.800 0.006 0.000 1.106 71 F CA -1.056 56.925 58.000 -0.031 0.000 0.970 71 F CB 1.279 40.215 39.000 -0.106 0.000 1.385 71 F HN 0.774 nan 8.300 nan 0.000 0.489 72 E N 1.615 122.047 120.200 0.387 0.000 2.304 72 E HA 0.472 4.824 4.350 0.003 0.000 0.277 72 E C -2.006 174.752 176.600 0.263 0.000 0.898 72 E CA -0.825 55.729 56.400 0.257 0.000 0.764 72 E CB 2.121 31.884 29.700 0.105 0.000 1.216 72 E HN 0.830 nan 8.360 nan 0.000 0.419 73 M N 3.596 123.339 119.600 0.237 0.000 2.311 73 M HA 0.418 4.900 4.480 0.003 0.000 0.325 73 M C -0.760 175.561 176.300 0.036 0.000 1.061 73 M CA -0.662 54.700 55.300 0.103 0.000 0.957 73 M CB 2.147 34.835 32.600 0.148 0.000 1.646 73 M HN 0.281 nan 8.290 nan 0.000 0.434 74 K N 1.988 122.370 120.400 -0.030 0.000 2.468 74 K HA 0.350 4.672 4.320 0.003 0.000 0.252 74 K C -1.475 175.102 176.600 -0.038 0.000 0.932 74 K CA -0.726 55.550 56.287 -0.019 0.000 0.794 74 K CB 1.687 34.183 32.500 -0.006 0.000 1.241 74 K HN 0.508 nan 8.250 nan 0.000 0.428 75 D N 3.587 123.979 120.400 -0.014 0.000 2.382 75 D HA 0.188 4.830 4.640 0.003 0.000 0.240 75 D C 0.341 176.647 176.300 0.011 0.000 1.146 75 D CA 0.136 54.136 54.000 -0.000 0.000 0.897 75 D CB 0.656 41.465 40.800 0.015 0.000 1.197 75 D HN 0.549 nan 8.370 nan 0.000 0.432 76 I N -2.857 117.734 120.570 0.035 0.000 2.846 76 I HA 0.486 4.658 4.170 0.003 0.000 0.307 76 I C -0.122 176.051 176.117 0.093 0.000 1.053 76 I CA -1.205 60.132 61.300 0.061 0.000 1.050 76 I CB 2.122 40.163 38.000 0.068 0.000 1.239 76 I HN -0.028 nan 8.210 nan 0.000 0.439 77 K N 1.704 122.154 120.400 0.083 0.000 2.202 77 K HA 0.238 4.560 4.320 0.003 0.000 0.264 77 K C -0.761 175.902 176.600 0.106 0.000 1.010 77 K CA -0.060 56.259 56.287 0.053 0.000 0.940 77 K CB 0.803 33.317 32.500 0.024 0.000 0.983 77 K HN 0.776 nan 8.250 nan 0.000 0.475 78 D N 1.328 121.687 120.400 -0.067 0.000 2.563 78 D HA 0.122 4.763 4.640 0.003 0.000 0.237 78 D C -1.025 175.153 176.300 -0.202 0.000 1.282 78 D CA -0.182 53.729 54.000 -0.149 0.000 0.816 78 D CB 0.213 40.870 40.800 -0.238 0.000 1.066 78 D HN 0.319 nan 8.370 nan 0.000 0.501 79 Y N 0.903 121.202 120.300 -0.002 0.000 2.326 79 Y HA 0.316 4.867 4.550 0.002 0.000 0.324 79 Y C 0.826 176.730 175.900 0.006 0.000 1.291 79 Y CA -0.855 57.244 58.100 -0.002 0.000 1.348 79 Y CB 0.552 39.007 38.460 -0.008 0.000 1.294 79 Y HN -0.218 nan 8.280 nan 0.000 0.525 80 D N 2.529 123.042 120.400 0.188 0.000 2.390 80 D HA 0.170 4.812 4.640 0.003 0.000 0.249 80 D C -2.575 173.798 176.300 0.121 0.000 1.144 80 D CA -1.282 52.798 54.000 0.132 0.000 0.880 80 D CB 0.674 41.543 40.800 0.116 0.000 1.182 80 D HN 0.120 nan 8.370 nan 0.000 0.451 81 P HA 0.240 nan 4.420 nan 0.000 0.267 81 P C -1.324 176.048 177.300 0.120 0.000 1.328 81 P CA 0.113 63.261 63.100 0.080 0.000 0.990 81 P CB 0.656 32.395 31.700 0.064 0.000 1.168 82 A N 2.925 125.804 122.820 0.099 0.000 2.602 82 A HA 0.490 4.812 4.320 0.003 0.000 0.290 82 A C -0.193 177.508 177.584 0.196 0.000 1.114 82 A CA -0.454 51.671 52.037 0.146 0.000 0.683 82 A CB 0.989 20.012 19.000 0.039 0.000 1.281 82 A HN 0.254 nan 8.150 nan 0.000 0.416 83 D N -0.781 119.763 120.400 0.239 0.000 2.423 83 D HA 0.442 5.084 4.640 0.003 0.000 0.208 83 D C 0.714 177.149 176.300 0.225 0.000 1.068 83 D CA 1.541 55.653 54.000 0.186 0.000 0.860 83 D CB 0.865 41.715 40.800 0.083 0.000 0.992 83 D HN 1.279 nan 8.370 nan 0.000 0.504 84 G N -0.117 108.866 108.800 0.305 0.000 2.334 84 G HA2 0.050 4.012 3.960 0.003 0.000 0.315 84 G HA3 0.050 4.012 3.960 0.003 0.000 0.315 84 G C -1.539 173.348 174.900 -0.021 0.000 1.284 84 G CA -0.992 44.241 45.100 0.222 0.000 0.985 84 G HN 0.034 nan 8.290 nan 0.000 0.504 85 I N 0.203 120.785 120.570 0.020 0.000 2.740 85 I HA 0.746 4.918 4.170 0.003 0.000 0.303 85 I C -0.316 175.861 176.117 0.100 0.000 1.044 85 I CA -1.036 60.235 61.300 -0.050 0.000 1.064 85 I CB 2.276 40.152 38.000 -0.207 0.000 1.249 85 I HN 0.647 nan 8.210 nan 0.000 0.433 86 I N 4.554 125.183 120.570 0.097 0.000 2.534 86 I HA 0.373 4.545 4.170 0.003 0.000 0.288 86 I C -1.586 174.700 176.117 0.283 0.000 1.077 86 I CA -0.643 60.749 61.300 0.153 0.000 1.051 86 I CB 1.893 39.870 38.000 -0.039 0.000 1.234 86 I HN 0.463 nan 8.210 nan 0.000 0.425 87 F N 9.937 129.995 119.950 0.180 0.000 2.411 87 F HA 0.613 5.142 4.527 0.003 0.000 0.355 87 F C -1.176 174.676 175.800 0.086 0.000 1.117 87 F CA -0.671 57.271 58.000 -0.097 0.000 1.139 87 F CB 0.644 39.601 39.000 -0.072 0.000 1.120 87 F HN 0.320 nan 8.300 nan 0.000 0.493 88 F N 5.426 124.868 119.950 -0.845 0.000 2.650 88 F HA 0.832 5.360 4.527 0.003 0.000 0.320 88 F C -1.862 173.500 175.800 -0.730 0.000 1.091 88 F CA -2.167 55.467 58.000 -0.609 0.000 0.962 88 F CB 1.033 39.847 39.000 -0.310 0.000 1.363 88 F HN 0.230 nan 8.300 nan 0.000 0.482 89 I N 1.918 122.187 120.570 -0.501 0.000 2.466 89 I HA 0.807 4.979 4.170 0.003 0.000 0.289 89 I C -0.536 175.408 176.117 -0.289 0.000 1.026 89 I CA -0.930 59.932 61.300 -0.729 0.000 1.078 89 I CB 1.595 39.157 38.000 -0.730 0.000 1.249 89 I HN 1.028 nan 8.210 nan 0.000 0.429 90 A N 6.617 129.242 122.820 -0.325 0.000 2.593 90 A HA 0.895 5.217 4.320 0.003 0.000 0.290 90 A C -2.953 174.502 177.584 -0.215 0.000 1.126 90 A CA -1.744 50.213 52.037 -0.132 0.000 0.695 90 A CB 1.567 20.644 19.000 0.128 0.000 1.290 90 A HN 0.377 nan 8.150 nan 0.000 0.414 91 P HA 0.045 nan 4.420 nan 0.000 0.267 91 P C 0.523 177.746 177.300 -0.129 0.000 1.201 91 P CA 0.372 63.353 63.100 -0.198 0.000 0.775 91 P CB 0.390 31.956 31.700 -0.223 0.000 0.854 92 E N 1.634 121.771 120.200 -0.104 0.000 2.333 92 E HA -0.224 4.128 4.350 0.003 0.000 0.198 92 E C 0.601 177.161 176.600 -0.066 0.000 1.007 92 E CA 1.093 57.441 56.400 -0.087 0.000 0.845 92 E CB -0.551 29.104 29.700 -0.075 0.000 0.766 92 E HN 0.443 nan 8.360 nan 0.000 0.507 93 D N 1.063 121.431 120.400 -0.054 0.000 2.328 93 D HA -0.051 4.591 4.640 0.003 0.000 0.221 93 D C 0.336 176.620 176.300 -0.026 0.000 1.072 93 D CA -0.007 53.972 54.000 -0.035 0.000 0.850 93 D CB -0.251 40.535 40.800 -0.023 0.000 0.922 93 D HN -0.033 nan 8.370 nan 0.000 0.516 94 T N 0.733 115.271 114.554 -0.027 0.000 2.905 94 T HA 0.040 4.392 4.350 0.003 0.000 0.299 94 T C -0.252 174.447 174.700 -0.001 0.000 1.024 94 T CA 0.334 62.433 62.100 -0.002 0.000 1.151 94 T CB 0.388 69.282 68.868 0.043 0.000 0.987 94 T HN 0.089 nan 8.240 nan 0.000 0.535 95 Q N 3.118 122.911 119.800 -0.012 0.000 2.495 95 Q HA 0.428 4.770 4.340 0.003 0.000 0.287 95 Q C -0.188 175.781 176.000 -0.052 0.000 1.078 95 Q CA -0.845 54.944 55.803 -0.023 0.000 0.793 95 Q CB 1.863 30.587 28.738 -0.022 0.000 1.459 95 Q HN 0.712 nan 8.270 nan 0.000 0.422 96 I N 2.863 123.396 120.570 -0.062 0.000 2.683 96 I HA 0.002 4.174 4.170 0.003 0.000 0.286 96 I C -1.856 174.213 176.117 -0.081 0.000 1.175 96 I CA -1.150 60.092 61.300 -0.097 0.000 1.429 96 I CB 0.064 38.014 38.000 -0.083 0.000 1.371 96 I HN 0.176 nan 8.210 nan 0.000 0.569 97 P HA -0.031 nan 4.420 nan 0.000 0.263 97 P C -0.546 176.724 177.300 -0.050 0.000 1.175 97 P CA -0.087 62.972 63.100 -0.069 0.000 0.761 97 P CB 0.450 32.100 31.700 -0.083 0.000 0.794 98 A N 3.655 126.455 122.820 -0.033 0.000 2.546 98 A HA 0.412 4.734 4.320 0.003 0.000 0.243 98 A C 1.522 179.091 177.584 -0.024 0.000 1.063 98 A CA 0.530 52.552 52.037 -0.025 0.000 0.757 98 A CB -1.117 17.873 19.000 -0.016 0.000 0.991 98 A HN 0.918 nan 8.150 nan 0.000 0.503 99 G N 1.704 110.490 108.800 -0.024 0.000 2.198 99 G HA2 -0.186 3.776 3.960 0.003 0.000 0.260 99 G HA3 -0.186 3.776 3.960 0.003 0.000 0.260 99 G C 0.549 175.434 174.900 -0.024 0.000 1.025 99 G CA 0.756 45.844 45.100 -0.020 0.000 0.769 99 G HN 1.903 nan 8.290 nan 0.000 0.507 100 S N -0.457 115.220 115.700 -0.037 0.000 2.563 100 S HA 0.266 4.738 4.470 0.003 0.000 0.294 100 S C 1.831 176.409 174.600 -0.036 0.000 1.279 100 S CA 0.280 58.452 58.200 -0.047 0.000 1.069 100 S CB -0.007 63.149 63.200 -0.073 0.000 0.828 100 S HN 1.151 nan 8.310 nan 0.000 0.497 101 I N 2.895 123.450 120.570 -0.024 0.000 3.875 101 I HA 0.397 4.569 4.170 0.003 0.000 0.329 101 I C 1.281 177.383 176.117 -0.024 0.000 1.295 101 I CA -0.049 61.243 61.300 -0.014 0.000 1.129 101 I CB -1.158 36.848 38.000 0.011 0.000 1.008 101 I HN 0.853 nan 8.210 nan 0.000 0.413 102 G N 2.073 110.845 108.800 -0.046 0.000 2.622 102 G HA2 -0.207 3.755 3.960 0.003 0.000 0.307 102 G HA3 -0.207 3.755 3.960 0.003 0.000 0.307 102 G C 0.818 175.697 174.900 -0.035 0.000 1.226 102 G CA 0.674 45.736 45.100 -0.063 0.000 0.997 102 G HN 1.385 nan 8.290 nan 0.000 0.551 103 G N -1.025 107.753 108.800 -0.037 0.000 2.634 103 G HA2 0.099 4.061 3.960 0.003 0.000 0.309 103 G HA3 0.099 4.061 3.960 0.003 0.000 0.309 103 G C 1.963 176.883 174.900 0.034 0.000 1.265 103 G CA 2.380 47.469 45.100 -0.017 0.000 0.998 103 G HN 2.457 nan 8.290 nan 0.000 0.551 104 G N -0.425 108.459 108.800 0.140 0.000 2.625 104 G HA2 0.173 4.135 3.960 0.003 0.000 0.214 104 G HA3 0.173 4.135 3.960 0.003 0.000 0.214 104 G C 1.782 176.768 174.900 0.144 0.000 1.132 104 G CA 2.223 47.485 45.100 0.271 0.000 0.782 104 G HN 1.844 nan 8.290 nan 0.000 0.538 105 T N -1.377 113.194 114.554 0.028 0.000 3.118 105 T HA 0.154 4.506 4.350 0.003 0.000 0.260 105 T C 1.578 176.145 174.700 -0.221 0.000 1.139 105 T CA 0.365 62.363 62.100 -0.171 0.000 1.085 105 T CB -0.241 68.547 68.868 -0.134 0.000 0.934 105 T HN 0.399 nan 8.240 nan 0.000 0.518 106 L N 0.229 121.354 121.223 -0.162 0.000 4.367 106 L HA -0.259 4.083 4.340 0.003 0.000 0.424 106 L C 1.525 178.206 176.870 -0.316 0.000 1.152 106 L CA 0.491 55.200 54.840 -0.218 0.000 0.974 106 L CB -2.293 39.636 42.059 -0.217 0.000 2.012 106 L HN 0.689 nan 8.230 nan 0.000 0.922 107 G N -1.044 107.582 108.800 -0.290 0.000 2.162 107 G HA2 -0.308 3.654 3.960 0.003 0.000 0.260 107 G HA3 -0.308 3.654 3.960 0.003 0.000 0.260 107 G C 0.512 175.135 174.900 -0.463 0.000 0.976 107 G CA 0.728 45.637 45.100 -0.319 0.000 0.655 107 G HN 1.058 nan 8.290 nan 0.000 0.533 108 V N -2.327 117.228 119.914 -0.599 0.000 3.502 108 V HA 0.680 4.802 4.120 0.003 0.000 0.288 108 V C 0.789 176.528 176.094 -0.593 0.000 1.461 108 V CA 1.161 62.955 62.300 -0.843 0.000 1.029 108 V CB 0.273 31.155 31.823 -1.569 0.000 0.843 108 V HN 1.484 nan 8.190 nan 0.000 0.438 109 S N 0.781 116.264 115.700 -0.362 0.000 2.704 109 S HA 0.685 5.157 4.470 0.003 0.000 0.296 109 S C -0.743 173.790 174.600 -0.112 0.000 1.138 109 S CA -0.092 58.013 58.200 -0.158 0.000 0.875 109 S CB 2.182 65.313 63.200 -0.114 0.000 1.151 109 S HN 0.502 nan 8.310 nan 0.000 0.500 110 D N 0.100 120.470 120.400 -0.050 0.000 2.447 110 D HA 0.314 4.956 4.640 0.003 0.000 0.265 110 D C 1.096 177.400 176.300 0.006 0.000 1.250 110 D CA -0.360 53.627 54.000 -0.021 0.000 1.046 110 D CB -0.775 40.027 40.800 0.003 0.000 1.095 110 D HN 0.427 nan 8.370 nan 0.000 0.555 111 T N -0.917 113.666 114.554 0.048 0.000 2.849 111 T HA -0.097 4.254 4.350 0.003 0.000 0.270 111 T C 1.353 176.180 174.700 0.213 0.000 1.066 111 T CA 0.931 63.103 62.100 0.119 0.000 1.130 111 T CB -0.103 68.814 68.868 0.081 0.000 0.864 111 T HN 0.299 nan 8.240 nan 0.000 0.481 112 K N 0.336 120.822 120.400 0.143 0.000 2.459 112 K HA 0.182 4.504 4.320 0.003 0.000 0.193 112 K C 1.670 178.379 176.600 0.182 0.000 1.030 112 K CA 0.611 57.007 56.287 0.182 0.000 1.026 112 K CB -0.095 32.461 32.500 0.093 0.000 0.809 112 K HN 0.486 nan 8.250 nan 0.000 0.504 113 G N 0.711 109.500 108.800 -0.019 0.000 2.141 113 G HA2 -0.251 3.711 3.960 0.003 0.000 0.231 113 G HA3 -0.251 3.711 3.960 0.003 0.000 0.231 113 G C 0.185 175.015 174.900 -0.117 0.000 0.984 113 G CA 0.224 45.115 45.100 -0.348 0.000 0.660 113 G HN 0.536 nan 8.290 nan 0.000 0.525 114 A N -0.554 122.254 122.820 -0.020 0.000 2.306 114 A HA 1.056 5.378 4.320 0.003 0.000 0.330 114 A C 0.714 178.352 177.584 0.090 0.000 1.146 114 A CA 0.508 52.561 52.037 0.027 0.000 0.827 114 A CB 1.700 20.706 19.000 0.011 0.000 1.178 114 A HN 2.043 nan 8.150 nan 0.000 0.490 115 G N -0.855 108.038 108.800 0.156 0.000 2.488 115 G HA2 0.466 4.428 3.960 0.003 0.000 0.301 115 G HA3 0.466 4.428 3.960 0.003 0.000 0.301 115 G C -1.606 173.446 174.900 0.253 0.000 1.339 115 G CA -0.628 44.630 45.100 0.262 0.000 0.803 115 G HN 0.979 nan 8.290 nan 0.000 0.482 116 H N -0.155 119.040 119.070 0.208 0.000 2.691 116 H HA 0.617 5.174 4.556 0.003 0.000 0.281 116 H C -0.838 174.616 175.328 0.210 0.000 1.121 116 H CA -0.883 55.219 56.048 0.090 0.000 1.254 116 H CB 0.226 30.022 29.762 0.057 0.000 1.390 116 H HN 0.596 nan 8.280 nan 0.000 0.491 117 F N 1.723 121.746 119.950 0.122 0.000 2.799 117 F HA 0.476 5.004 4.527 0.003 0.000 0.316 117 F C -2.567 173.242 175.800 0.015 0.000 1.155 117 F CA -1.080 56.933 58.000 0.021 0.000 0.916 117 F CB 0.486 39.492 39.000 0.009 0.000 1.294 117 F HN 0.007 nan 8.300 nan 0.000 0.447 118 V N 1.231 121.157 119.914 0.020 0.000 2.588 118 V HA 0.975 5.097 4.120 0.003 0.000 0.304 118 V C -0.053 176.139 176.094 0.163 0.000 1.042 118 V CA 0.075 62.346 62.300 -0.048 0.000 0.877 118 V CB 1.305 33.096 31.823 -0.054 0.000 0.996 118 V HN 1.411 nan 8.190 nan 0.000 0.425 119 G N 2.511 111.428 108.800 0.195 0.000 2.608 119 G HA2 0.613 4.575 3.960 0.003 0.000 0.291 119 G HA3 0.613 4.575 3.960 0.003 0.000 0.291 119 G C -2.038 172.983 174.900 0.201 0.000 1.425 119 G CA -0.493 44.744 45.100 0.229 0.000 0.787 119 G HN 0.524 nan 8.290 nan 0.000 0.484 120 V N 1.230 121.284 119.914 0.233 0.000 2.378 120 V HA 0.452 4.574 4.120 0.003 0.000 0.288 120 V C -0.105 175.924 176.094 -0.109 0.000 1.016 120 V CA -0.695 61.664 62.300 0.099 0.000 0.840 120 V CB 0.955 32.938 31.823 0.267 0.000 0.994 120 V HN 0.918 nan 8.190 nan 0.000 0.431 121 E N 4.029 124.065 120.200 -0.274 0.000 2.214 121 E HA 0.664 5.015 4.350 0.003 0.000 0.274 121 E C -1.557 174.610 176.600 -0.722 0.000 0.977 121 E CA -0.716 55.493 56.400 -0.319 0.000 0.827 121 E CB 1.696 31.331 29.700 -0.108 0.000 1.130 121 E HN 0.422 nan 8.360 nan 0.000 0.394 122 F N 1.505 121.400 119.950 -0.092 0.000 2.451 122 F HA 0.222 4.750 4.527 0.002 0.000 0.367 122 F C -0.327 175.483 175.800 0.017 0.000 1.100 122 F CA -0.947 56.962 58.000 -0.151 0.000 1.171 122 F CB 1.101 39.938 39.000 -0.272 0.000 1.405 122 F HN 0.431 nan 8.300 nan 0.000 0.482 123 D N 1.586 121.977 120.400 -0.014 0.000 2.313 123 D HA 0.139 4.781 4.640 0.003 0.000 0.239 123 D C 0.971 177.314 176.300 0.073 0.000 1.142 123 D CA 0.117 54.069 54.000 -0.080 0.000 0.847 123 D CB 1.467 41.963 40.800 -0.507 0.000 1.082 123 D HN 0.530 nan 8.370 nan 0.000 0.480 124 T N 0.986 115.666 114.554 0.210 0.000 3.092 124 T HA 0.157 4.509 4.350 0.003 0.000 0.258 124 T C 0.044 174.901 174.700 0.262 0.000 1.031 124 T CA -0.361 61.876 62.100 0.229 0.000 0.925 124 T CB -0.294 68.708 68.868 0.223 0.000 1.036 124 T HN 0.331 nan 8.240 nan 0.000 0.544 125 Y N 0.824 121.216 120.300 0.153 0.000 2.470 125 Y HA 0.581 5.134 4.550 0.004 0.000 0.341 125 Y C -0.728 175.288 175.900 0.192 0.000 1.021 125 Y CA -1.201 56.988 58.100 0.148 0.000 1.025 125 Y CB 2.313 40.847 38.460 0.123 0.000 1.266 125 Y HN 0.020 nan 8.280 nan 0.000 0.448 126 S N 4.749 120.134 115.700 -0.525 0.000 2.411 126 S HA 0.314 4.786 4.470 0.003 0.000 0.304 126 S C -1.104 173.386 174.600 -0.184 0.000 1.098 126 S CA -0.515 57.551 58.200 -0.224 0.000 1.068 126 S CB -0.899 62.175 63.200 -0.209 0.000 1.032 126 S HN 0.681 nan 8.310 nan 0.000 0.511 127 N N 2.730 121.512 118.700 0.135 0.000 2.437 127 N HA 0.143 4.885 4.740 0.003 0.000 0.243 127 N C 1.151 176.676 175.510 0.023 0.000 1.041 127 N CA -0.276 52.867 53.050 0.154 0.000 0.940 127 N CB 1.402 40.022 38.487 0.220 0.000 1.133 127 N HN 0.600 nan 8.380 nan 0.000 0.506 128 S N 1.658 117.344 115.700 -0.023 0.000 2.419 128 S HA -0.220 4.252 4.470 0.003 0.000 0.233 128 S C 1.547 176.101 174.600 -0.076 0.000 1.016 128 S CA 0.736 58.913 58.200 -0.039 0.000 0.974 128 S CB -0.196 62.983 63.200 -0.035 0.000 0.786 128 S HN 0.704 nan 8.310 nan 0.000 0.492 129 E N 0.634 120.716 120.200 -0.196 0.000 2.338 129 E HA -0.180 4.172 4.350 0.003 0.000 0.197 129 E C 0.321 176.773 176.600 -0.246 0.000 1.007 129 E CA 0.948 57.170 56.400 -0.297 0.000 0.849 129 E CB -0.485 28.916 29.700 -0.498 0.000 0.774 129 E HN 0.749 nan 8.360 nan 0.000 0.506 130 Y N 0.948 121.281 120.300 0.056 0.000 2.636 130 Y HA 0.301 4.853 4.550 0.003 0.000 0.260 130 Y C 0.043 175.967 175.900 0.041 0.000 1.177 130 Y CA -1.216 56.917 58.100 0.054 0.000 1.209 130 Y CB -0.188 38.319 38.460 0.077 0.000 1.166 130 Y HN -0.092 nan 8.280 nan 0.000 0.531 131 N N 0.851 119.621 118.700 0.116 0.000 2.735 131 N HA -0.202 4.539 4.740 0.003 0.000 0.248 131 N C -0.923 174.605 175.510 0.030 0.000 1.083 131 N CA 1.028 54.112 53.050 0.057 0.000 0.703 131 N CB -0.880 37.639 38.487 0.052 0.000 1.005 131 N HN 0.382 nan 8.380 nan 0.000 0.550 132 D N 0.620 121.044 120.400 0.040 0.000 2.382 132 D HA 0.216 4.858 4.640 0.003 0.000 0.240 132 D C -1.635 174.568 176.300 -0.161 0.000 1.146 132 D CA -0.600 53.367 54.000 -0.056 0.000 0.897 132 D CB 0.476 41.314 40.800 0.063 0.000 1.197 132 D HN 0.119 nan 8.370 nan 0.000 0.432 133 P HA 0.108 nan 4.420 nan 0.000 0.273 133 P C -1.870 175.347 177.300 -0.138 0.000 1.250 133 P CA -0.834 62.127 63.100 -0.231 0.000 0.793 133 P CB 0.153 31.672 31.700 -0.302 0.000 1.011 134 P HA -0.031 nan 4.420 nan 0.000 0.241 134 P C 0.083 177.379 177.300 -0.007 0.000 1.191 134 P CA 1.001 64.076 63.100 -0.041 0.000 0.771 134 P CB 0.037 31.720 31.700 -0.029 0.000 0.929 135 T N -3.995 110.585 114.554 0.044 0.000 2.858 135 T HA 0.378 4.730 4.350 0.003 0.000 0.285 135 T C -0.345 174.521 174.700 0.276 0.000 1.052 135 T CA -0.816 61.348 62.100 0.107 0.000 1.009 135 T CB 0.795 69.719 68.868 0.092 0.000 1.241 135 T HN -0.304 nan 8.240 nan 0.000 0.542 136 D N 1.887 122.429 120.400 0.235 0.000 2.419 136 D HA 0.303 4.945 4.640 0.003 0.000 0.236 136 D C 0.250 176.850 176.300 0.499 0.000 1.165 136 D CA 0.834 55.020 54.000 0.309 0.000 0.882 136 D CB 0.132 41.005 40.800 0.122 0.000 1.201 136 D HN 0.824 nan 8.370 nan 0.000 0.443 137 H N -2.634 116.699 119.070 0.438 0.000 3.037 137 H HA 0.447 5.004 4.556 0.002 0.000 0.336 137 H C -1.587 173.897 175.328 0.259 0.000 1.323 137 H CA -0.931 55.338 56.048 0.367 0.000 1.159 137 H CB -0.109 29.770 29.762 0.195 0.000 1.882 137 H HN 0.078 nan 8.280 nan 0.000 0.535 138 V N 0.716 120.709 119.914 0.131 0.000 2.483 138 V HA 0.712 4.834 4.120 0.003 0.000 0.295 138 V C 0.617 176.690 176.094 -0.035 0.000 1.035 138 V CA 0.170 62.348 62.300 -0.203 0.000 0.896 138 V CB 1.436 33.076 31.823 -0.305 0.000 0.986 138 V HN 1.047 nan 8.190 nan 0.000 0.447 139 G N 3.711 112.448 108.800 -0.105 0.000 2.660 139 G HA2 0.679 4.641 3.960 0.003 0.000 0.294 139 G HA3 0.679 4.641 3.960 0.003 0.000 0.294 139 G C -1.471 173.422 174.900 -0.012 0.000 1.369 139 G CA -0.619 44.494 45.100 0.022 0.000 0.912 139 G HN 0.396 nan 8.290 nan 0.000 0.479 140 I N 1.840 122.428 120.570 0.031 0.000 2.321 140 I HA 0.327 4.499 4.170 0.003 0.000 0.291 140 I C -0.959 175.182 176.117 0.041 0.000 0.998 140 I CA -0.829 60.499 61.300 0.046 0.000 1.227 140 I CB 1.310 39.342 38.000 0.054 0.000 1.368 140 I HN 0.279 nan 8.210 nan 0.000 0.466 141 D N 6.148 126.579 120.400 0.051 0.000 2.278 141 D HA 0.419 5.061 4.640 0.003 0.000 0.245 141 D C -0.400 175.813 176.300 -0.145 0.000 1.052 141 D CA -0.220 53.785 54.000 0.009 0.000 0.834 141 D CB 2.903 43.800 40.800 0.163 0.000 1.194 141 D HN 0.072 nan 8.370 nan 0.000 0.481 142 V N 3.846 123.624 119.914 -0.226 0.000 2.340 142 V HA 0.202 4.324 4.120 0.003 0.000 0.277 142 V C 0.159 176.004 176.094 -0.415 0.000 1.017 142 V CA -0.794 61.325 62.300 -0.301 0.000 0.820 142 V CB 0.560 32.296 31.823 -0.146 0.000 1.028 142 V HN 0.542 nan 8.190 nan 0.000 0.436 143 N N 1.581 119.812 118.700 -0.782 0.000 2.800 143 N HA -0.177 4.565 4.740 0.003 0.000 0.250 143 N C 0.011 175.282 175.510 -0.398 0.000 1.078 143 N CA 1.618 54.291 53.050 -0.628 0.000 0.804 143 N CB -0.764 37.555 38.487 -0.280 0.000 1.135 143 N HN 0.833 nan 8.380 nan 0.000 0.565 144 S N -1.470 113.992 115.700 -0.396 0.000 2.558 144 S HA 0.427 4.899 4.470 0.003 0.000 0.277 144 S C 0.522 175.160 174.600 0.064 0.000 1.143 144 S CA -0.175 57.989 58.200 -0.060 0.000 0.865 144 S CB 1.183 64.344 63.200 -0.065 0.000 1.102 144 S HN 0.306 nan 8.310 nan 0.000 0.454 145 V N 0.160 120.099 119.914 0.042 0.000 3.623 145 V HA 0.364 4.486 4.120 0.003 0.000 0.271 145 V C 0.595 176.708 176.094 0.032 0.000 1.248 145 V CA 0.729 63.038 62.300 0.016 0.000 1.156 145 V CB -0.430 31.288 31.823 -0.176 0.000 0.870 145 V HN 0.762 nan 8.190 nan 0.000 0.453 146 D N 2.151 122.571 120.400 0.033 0.000 2.483 146 D HA 0.175 4.817 4.640 0.003 0.000 0.220 146 D C 0.207 176.538 176.300 0.051 0.000 1.173 146 D CA 0.244 54.293 54.000 0.081 0.000 0.964 146 D CB 0.497 41.347 40.800 0.082 0.000 1.046 146 D HN 0.416 nan 8.370 nan 0.000 0.517 147 S N 1.687 117.429 115.700 0.070 0.000 2.573 147 S HA -0.043 4.429 4.470 0.003 0.000 0.297 147 S C 1.839 176.457 174.600 0.030 0.000 1.280 147 S CA -0.636 57.597 58.200 0.055 0.000 1.061 147 S CB 1.574 64.826 63.200 0.087 0.000 0.812 147 S HN 0.354 nan 8.310 nan 0.000 0.500 148 V N 2.713 122.637 119.914 0.017 0.000 2.667 148 V HA 0.017 4.139 4.120 0.003 0.000 0.252 148 V C 0.964 177.069 176.094 0.019 0.000 1.065 148 V CA 1.524 63.830 62.300 0.009 0.000 1.083 148 V CB -0.491 31.332 31.823 0.000 0.000 0.692 148 V HN 0.797 nan 8.190 nan 0.000 0.468 149 K N -0.254 120.164 120.400 0.030 0.000 2.572 149 K HA 0.447 4.769 4.320 0.003 0.000 0.263 149 K C -1.008 175.622 176.600 0.050 0.000 0.932 149 K CA -0.194 56.113 56.287 0.034 0.000 0.838 149 K CB 2.219 34.738 32.500 0.032 0.000 1.366 149 K HN 0.195 nan 8.250 nan 0.000 0.425 150 T N -1.137 113.449 114.554 0.053 0.000 2.883 150 T HA 0.676 5.028 4.350 0.003 0.000 0.296 150 T C -1.441 173.311 174.700 0.088 0.000 1.117 150 T CA -0.781 61.372 62.100 0.088 0.000 1.006 150 T CB 1.754 70.675 68.868 0.089 0.000 1.191 150 T HN 0.341 nan 8.240 nan 0.000 0.508 151 V N 1.590 121.582 119.914 0.130 0.000 2.808 151 V HA 0.655 4.777 4.120 0.003 0.000 0.308 151 V C -2.887 173.336 176.094 0.214 0.000 1.099 151 V CA -2.390 59.990 62.300 0.135 0.000 0.920 151 V CB 2.233 34.123 31.823 0.111 0.000 1.014 151 V HN 0.893 nan 8.190 nan 0.000 0.425 152 P HA 0.218 nan 4.420 nan 0.000 0.266 152 P C -1.546 175.973 177.300 0.366 0.000 1.195 152 P CA 0.520 63.767 63.100 0.245 0.000 0.768 152 P CB 0.291 32.085 31.700 0.157 0.000 0.838 153 W N 2.880 124.268 121.300 0.146 0.000 2.988 153 W HA 0.522 5.187 4.660 0.007 0.000 0.355 153 W C -1.938 174.662 176.519 0.135 0.000 1.233 153 W CA -0.440 56.994 57.345 0.147 0.000 1.176 153 W CB 1.259 30.830 29.460 0.185 0.000 1.477 153 W HN 0.185 nan 8.180 nan 0.000 0.582 154 N N 1.736 119.938 118.700 -0.829 0.000 2.533 154 N HA 0.323 5.065 4.740 0.003 0.000 0.289 154 N C -1.926 172.844 175.510 -1.233 0.000 1.103 154 N CA -0.277 52.332 53.050 -0.734 0.000 0.877 154 N CB 2.076 40.363 38.487 -0.333 0.000 1.419 154 N HN 0.345 nan 8.380 nan 0.000 0.517 155 S N 2.755 117.845 115.700 -1.016 0.000 2.448 155 S HA 0.390 4.862 4.470 0.003 0.000 0.279 155 S C -0.554 173.861 174.600 -0.308 0.000 1.195 155 S CA -0.444 57.306 58.200 -0.750 0.000 1.051 155 S CB 0.018 63.015 63.200 -0.340 0.000 0.948 155 S HN 0.334 nan 8.310 nan 0.000 0.493 156 V N 5.618 125.413 119.914 -0.199 0.000 2.350 156 V HA 0.311 4.433 4.120 0.003 0.000 0.276 156 V C 0.649 176.724 176.094 -0.032 0.000 1.028 156 V CA -0.679 61.562 62.300 -0.098 0.000 0.860 156 V CB 1.261 33.037 31.823 -0.079 0.000 0.990 156 V HN 0.939 nan 8.190 nan 0.000 0.453 157 S N 4.436 120.123 115.700 -0.022 0.000 2.596 157 S HA 0.338 4.810 4.470 0.003 0.000 0.298 157 S C 1.421 176.023 174.600 0.004 0.000 1.255 157 S CA 0.952 59.151 58.200 -0.001 0.000 1.083 157 S CB -0.197 63.001 63.200 -0.004 0.000 0.837 157 S HN 1.834 nan 8.310 nan 0.000 0.499 158 G N 2.998 111.808 108.800 0.016 0.000 2.199 158 G HA2 -0.159 3.802 3.960 0.003 0.000 0.254 158 G HA3 -0.159 3.802 3.960 0.003 0.000 0.254 158 G C 0.246 175.153 174.900 0.012 0.000 0.982 158 G CA 0.109 45.218 45.100 0.015 0.000 0.632 158 G HN 1.497 nan 8.290 nan 0.000 0.529 159 A N 0.198 123.025 122.820 0.012 0.000 2.363 159 A HA 0.703 5.025 4.320 0.003 0.000 0.270 159 A C 0.510 178.084 177.584 -0.016 0.000 1.121 159 A CA 0.115 52.151 52.037 -0.002 0.000 0.800 159 A CB 1.138 20.134 19.000 -0.007 0.000 1.052 159 A HN 1.098 nan 8.150 nan 0.000 0.493 160 V N 3.522 123.411 119.914 -0.042 0.000 2.461 160 V HA 0.283 4.405 4.120 0.003 0.000 0.275 160 V C 0.076 176.066 176.094 -0.173 0.000 1.047 160 V CA -0.152 62.091 62.300 -0.094 0.000 0.955 160 V CB 1.133 32.920 31.823 -0.061 0.000 0.988 160 V HN 0.594 nan 8.190 nan 0.000 0.471 161 V N 5.854 125.533 119.914 -0.393 0.000 2.459 161 V HA 0.449 4.571 4.120 0.003 0.000 0.295 161 V C 0.008 175.784 176.094 -0.530 0.000 1.029 161 V CA -0.983 61.016 62.300 -0.501 0.000 0.874 161 V CB 1.764 33.081 31.823 -0.843 0.000 0.985 161 V HN 0.799 nan 8.190 nan 0.000 0.438 162 K N 3.312 123.528 120.400 -0.308 0.000 2.206 162 K HA 0.781 5.103 4.320 0.003 0.000 0.264 162 K C -1.300 175.128 176.600 -0.286 0.000 0.967 162 K CA -0.589 55.544 56.287 -0.257 0.000 0.844 162 K CB 2.248 34.660 32.500 -0.145 0.000 1.099 162 K HN 0.450 nan 8.250 nan 0.000 0.441 163 V N 1.894 121.551 119.914 -0.427 0.000 2.656 163 V HA 0.401 4.523 4.120 0.003 0.000 0.307 163 V C -0.485 175.315 176.094 -0.489 0.000 1.051 163 V CA -0.767 61.235 62.300 -0.497 0.000 0.893 163 V CB 2.187 33.521 31.823 -0.814 0.000 0.999 163 V HN 0.772 nan 8.190 nan 0.000 0.426 164 T N 3.406 117.810 114.554 -0.250 0.000 2.848 164 T HA 0.674 5.026 4.350 0.003 0.000 0.285 164 T C -0.788 173.884 174.700 -0.045 0.000 0.995 164 T CA -0.404 61.611 62.100 -0.142 0.000 0.970 164 T CB 1.709 70.531 68.868 -0.077 0.000 0.976 164 T HN 0.394 nan 8.240 nan 0.000 0.441 165 V N 4.669 124.600 119.914 0.029 0.000 2.588 165 V HA 0.604 4.725 4.120 0.003 0.000 0.304 165 V C -0.585 175.584 176.094 0.125 0.000 1.042 165 V CA -0.820 61.568 62.300 0.146 0.000 0.877 165 V CB 1.844 33.867 31.823 0.332 0.000 0.996 165 V HN 0.799 nan 8.190 nan 0.000 0.425 166 I N 4.343 124.942 120.570 0.048 0.000 2.498 166 I HA 0.435 4.607 4.170 0.003 0.000 0.290 166 I C -1.554 174.473 176.117 -0.150 0.000 1.032 166 I CA -0.774 60.487 61.300 -0.065 0.000 1.073 166 I CB 2.093 40.053 38.000 -0.066 0.000 1.251 166 I HN 0.629 nan 8.210 nan 0.000 0.426 167 Y N 5.222 125.186 120.300 -0.559 0.000 2.345 167 Y HA 0.356 4.907 4.550 0.003 0.000 0.331 167 Y C -0.661 175.034 175.900 -0.343 0.000 0.959 167 Y CA -1.003 56.747 58.100 -0.583 0.000 1.204 167 Y CB 1.234 38.971 38.460 -1.205 0.000 1.135 167 Y HN 0.527 nan 8.280 nan 0.000 0.477 168 D N 3.155 123.133 120.400 -0.702 0.000 2.359 168 D HA 0.157 4.799 4.640 0.003 0.000 0.230 168 D C 0.904 176.821 176.300 -0.640 0.000 1.118 168 D CA 0.202 53.906 54.000 -0.493 0.000 0.844 168 D CB 1.247 41.860 40.800 -0.312 0.000 1.059 168 D HN 0.573 nan 8.370 nan 0.000 0.493 169 S N 2.049 117.523 115.700 -0.375 0.000 2.370 169 S HA -0.221 4.251 4.470 0.003 0.000 0.226 169 S C 1.880 176.390 174.600 -0.150 0.000 1.033 169 S CA 1.076 59.159 58.200 -0.195 0.000 1.011 169 S CB -0.331 62.884 63.200 0.025 0.000 0.852 169 S HN 0.367 nan 8.310 nan 0.000 0.457 170 S N 1.979 117.600 115.700 -0.130 0.000 2.353 170 S HA -0.097 4.375 4.470 0.003 0.000 0.222 170 S C 2.281 176.818 174.600 -0.104 0.000 1.035 170 S CA 1.885 60.032 58.200 -0.089 0.000 1.025 170 S CB -0.897 62.259 63.200 -0.073 0.000 0.902 170 S HN 0.946 nan 8.310 nan 0.000 0.440 171 T N -1.102 113.365 114.554 -0.146 0.000 3.100 171 T HA 0.237 4.589 4.350 0.003 0.000 0.253 171 T C 0.440 175.050 174.700 -0.150 0.000 1.118 171 T CA 0.198 62.222 62.100 -0.127 0.000 1.058 171 T CB -0.379 68.417 68.868 -0.120 0.000 0.953 171 T HN 0.387 nan 8.240 nan 0.000 0.515 172 K N 1.003 121.252 120.400 -0.251 0.000 3.069 172 K HA -0.126 4.196 4.320 0.003 0.000 0.267 172 K C -0.659 175.821 176.600 -0.200 0.000 1.082 172 K CA 0.690 56.837 56.287 -0.234 0.000 0.782 172 K CB -2.439 30.058 32.500 -0.006 0.000 1.230 172 K HN 0.453 nan 8.250 nan 0.000 0.488 173 T N 1.279 115.633 114.554 -0.332 0.000 2.771 173 T HA 0.409 4.761 4.350 0.003 0.000 0.291 173 T C -0.316 174.310 174.700 -0.123 0.000 0.954 173 T CA -0.648 61.357 62.100 -0.158 0.000 1.045 173 T CB 1.144 69.934 68.868 -0.129 0.000 0.917 173 T HN 0.191 nan 8.240 nan 0.000 0.484 174 L N 4.779 126.067 121.223 0.109 0.000 2.276 174 L HA 0.570 4.911 4.340 0.003 0.000 0.286 174 L C -0.005 176.935 176.870 0.117 0.000 1.024 174 L CA -0.184 54.788 54.840 0.220 0.000 0.826 174 L CB 0.713 42.963 42.059 0.319 0.000 1.211 174 L HN 0.671 nan 8.230 nan 0.000 0.422 175 S N 4.061 119.806 115.700 0.075 0.000 2.482 175 S HA 0.898 5.370 4.470 0.003 0.000 0.303 175 S C -0.700 173.949 174.600 0.082 0.000 1.091 175 S CA -0.743 57.492 58.200 0.058 0.000 1.057 175 S CB 1.846 65.054 63.200 0.014 0.000 1.031 175 S HN 0.369 nan 8.310 nan 0.000 0.485 176 V N 1.418 121.380 119.914 0.081 0.000 2.656 176 V HA 0.855 4.976 4.120 0.003 0.000 0.307 176 V C -0.113 176.015 176.094 0.057 0.000 1.051 176 V CA -0.745 61.609 62.300 0.091 0.000 0.893 176 V CB 1.542 33.438 31.823 0.122 0.000 0.999 176 V HN 1.228 nan 8.190 nan 0.000 0.426 177 A N 4.181 127.023 122.820 0.037 0.000 2.311 177 A HA 0.826 5.148 4.320 0.003 0.000 0.306 177 A C -0.905 176.685 177.584 0.011 0.000 1.189 177 A CA -0.505 51.545 52.037 0.022 0.000 0.791 177 A CB 1.363 20.364 19.000 0.003 0.000 1.172 177 A HN 0.691 nan 8.150 nan 0.000 0.481 178 V N 2.574 122.511 119.914 0.037 0.000 2.370 178 V HA 0.429 4.551 4.120 0.003 0.000 0.283 178 V C 0.198 176.324 176.094 0.052 0.000 1.023 178 V CA -0.285 62.037 62.300 0.035 0.000 0.857 178 V CB 1.520 33.377 31.823 0.057 0.000 0.985 178 V HN 0.846 nan 8.190 nan 0.000 0.443 179 T N 5.305 119.864 114.554 0.008 0.000 2.753 179 T HA 0.307 4.659 4.350 0.003 0.000 0.297 179 T C 0.250 174.977 174.700 0.044 0.000 0.981 179 T CA -0.403 61.710 62.100 0.022 0.000 0.956 179 T CB -0.006 68.851 68.868 -0.019 0.000 0.936 179 T HN 0.596 nan 8.240 nan 0.000 0.463 180 N N 2.295 121.059 118.700 0.107 0.000 2.424 180 N HA 0.034 4.776 4.740 0.003 0.000 0.257 180 N C 1.138 176.676 175.510 0.047 0.000 1.250 180 N CA -0.320 52.805 53.050 0.124 0.000 0.946 180 N CB 0.874 39.459 38.487 0.163 0.000 1.175 180 N HN 0.591 nan 8.380 nan 0.000 0.477 181 D N 0.465 120.882 120.400 0.029 0.000 2.158 181 D HA -0.183 4.459 4.640 0.003 0.000 0.197 181 D C 1.263 177.567 176.300 0.007 0.000 0.995 181 D CA 1.405 55.407 54.000 0.003 0.000 0.846 181 D CB -0.100 40.697 40.800 -0.005 0.000 0.941 181 D HN 0.734 nan 8.370 nan 0.000 0.456 182 N N -1.950 116.758 118.700 0.014 0.000 2.461 182 N HA 0.038 4.780 4.740 0.003 0.000 0.188 182 N C 1.359 176.880 175.510 0.017 0.000 1.134 182 N CA 0.634 53.691 53.050 0.012 0.000 0.878 182 N CB 0.521 39.015 38.487 0.012 0.000 0.972 182 N HN 0.238 nan 8.380 nan 0.000 0.456 183 G N 0.339 109.152 108.800 0.022 0.000 2.279 183 G HA2 -0.239 3.723 3.960 0.003 0.000 0.223 183 G HA3 -0.239 3.723 3.960 0.003 0.000 0.223 183 G C -0.455 174.464 174.900 0.032 0.000 1.015 183 G CA 0.076 45.188 45.100 0.021 0.000 0.621 183 G HN 0.441 nan 8.290 nan 0.000 0.506 184 D N 1.444 121.871 120.400 0.045 0.000 2.362 184 D HA 0.510 5.152 4.640 0.003 0.000 0.242 184 D C 1.162 177.508 176.300 0.076 0.000 1.132 184 D CA 0.614 54.649 54.000 0.058 0.000 0.907 184 D CB 1.234 42.074 40.800 0.067 0.000 1.195 184 D HN 0.817 nan 8.370 nan 0.000 0.429 185 I N -2.467 118.146 120.570 0.072 0.000 2.648 185 I HA 0.541 4.713 4.170 0.003 0.000 0.304 185 I C -0.461 175.717 176.117 0.102 0.000 1.009 185 I CA -0.580 60.767 61.300 0.079 0.000 1.114 185 I CB 2.120 40.149 38.000 0.048 0.000 1.293 185 I HN -0.039 nan 8.210 nan 0.000 0.449 186 T N 2.862 117.486 114.554 0.116 0.000 2.841 186 T HA 0.571 4.923 4.350 0.003 0.000 0.285 186 T C -0.194 174.555 174.700 0.082 0.000 0.991 186 T CA -0.562 61.614 62.100 0.126 0.000 0.966 186 T CB 1.654 70.640 68.868 0.197 0.000 0.962 186 T HN 0.909 nan 8.240 nan 0.000 0.438 187 T N 0.672 115.268 114.554 0.070 0.000 2.924 187 T HA 0.869 5.220 4.350 0.003 0.000 0.291 187 T C -0.676 174.055 174.700 0.051 0.000 1.045 187 T CA -0.928 61.204 62.100 0.053 0.000 1.015 187 T CB 1.693 70.586 68.868 0.042 0.000 1.103 187 T HN 0.665 nan 8.240 nan 0.000 0.496 188 I N 0.509 121.107 120.570 0.046 0.000 2.743 188 I HA 0.651 4.823 4.170 0.003 0.000 0.292 188 I C -1.711 174.434 176.117 0.048 0.000 1.343 188 I CA -0.791 60.536 61.300 0.045 0.000 1.038 188 I CB 1.586 39.609 38.000 0.038 0.000 1.311 188 I HN 1.183 nan 8.210 nan 0.000 0.426 189 A N 5.387 128.233 122.820 0.043 0.000 2.498 189 A HA 0.897 5.218 4.320 0.003 0.000 0.298 189 A C -1.420 176.190 177.584 0.044 0.000 1.075 189 A CA -0.450 51.614 52.037 0.045 0.000 0.714 189 A CB 2.100 21.117 19.000 0.027 0.000 1.299 189 A HN 0.617 nan 8.150 nan 0.000 0.407 190 Q N 0.467 120.300 119.800 0.055 0.000 2.352 190 Q HA 0.502 4.843 4.340 0.003 0.000 0.270 190 Q C -2.038 174.000 176.000 0.064 0.000 1.006 190 Q CA -0.393 55.441 55.803 0.052 0.000 0.880 190 Q CB 2.041 30.814 28.738 0.058 0.000 1.392 190 Q HN 0.741 nan 8.270 nan 0.000 0.401 191 V N 3.803 123.743 119.914 0.043 0.000 2.455 191 V HA 0.533 4.655 4.120 0.003 0.000 0.273 191 V C -0.548 175.589 176.094 0.073 0.000 1.045 191 V CA -0.173 62.154 62.300 0.046 0.000 0.976 191 V CB 1.057 32.888 31.823 0.014 0.000 0.993 191 V HN 0.604 nan 8.190 nan 0.000 0.475 192 V N 4.013 124.011 119.914 0.139 0.000 2.524 192 V HA 0.312 4.434 4.120 0.003 0.000 0.297 192 V C -0.453 175.743 176.094 0.169 0.000 1.035 192 V CA -0.789 61.586 62.300 0.126 0.000 0.867 192 V CB 1.965 33.861 31.823 0.121 0.000 1.004 192 V HN 0.807 nan 8.190 nan 0.000 0.426 193 D N 4.202 124.647 120.400 0.075 0.000 2.435 193 D HA 0.260 4.902 4.640 0.003 0.000 0.230 193 D C 1.141 177.437 176.300 -0.007 0.000 1.215 193 D CA 0.036 54.065 54.000 0.049 0.000 0.947 193 D CB 0.994 41.780 40.800 -0.023 0.000 1.048 193 D HN 0.496 nan 8.370 nan 0.000 0.512 194 L N 3.093 124.329 121.223 0.023 0.000 2.127 194 L HA -0.160 4.182 4.340 0.003 0.000 0.211 194 L C 2.404 179.181 176.870 -0.155 0.000 1.089 194 L CA 0.929 55.739 54.840 -0.051 0.000 0.757 194 L CB -0.253 41.769 42.059 -0.060 0.000 0.899 194 L HN 0.369 nan 8.230 nan 0.000 0.434 195 K N 0.590 120.788 120.400 -0.337 0.000 2.147 195 K HA -0.159 4.163 4.320 0.003 0.000 0.205 195 K C 2.025 178.220 176.600 -0.675 0.000 1.049 195 K CA 1.295 57.012 56.287 -0.950 0.000 0.936 195 K CB 0.019 32.002 32.500 -0.861 0.000 0.722 195 K HN 0.280 nan 8.250 nan 0.000 0.446 196 A N 0.622 123.246 122.820 -0.325 0.000 2.021 196 A HA 0.007 4.329 4.320 0.003 0.000 0.216 196 A C 1.603 179.133 177.584 -0.090 0.000 1.163 196 A CA 0.752 52.674 52.037 -0.192 0.000 0.676 196 A CB 0.060 18.983 19.000 -0.129 0.000 0.818 196 A HN 0.112 nan 8.150 nan 0.000 0.453 197 K N -0.953 119.413 120.400 -0.057 0.000 2.348 197 K HA 0.393 4.715 4.320 0.003 0.000 0.194 197 K C 0.080 176.774 176.600 0.156 0.000 1.052 197 K CA 0.342 56.642 56.287 0.021 0.000 1.004 197 K CB 0.167 32.660 32.500 -0.011 0.000 0.873 197 K HN 0.421 nan 8.250 nan 0.000 0.523 198 L N 1.809 123.111 121.223 0.131 0.000 2.333 198 L HA 0.418 4.760 4.340 0.003 0.000 0.263 198 L C -2.406 174.700 176.870 0.393 0.000 1.014 198 L CA -2.304 52.653 54.840 0.195 0.000 0.820 198 L CB 2.338 44.443 42.059 0.076 0.000 1.352 198 L HN -0.161 nan 8.230 nan 0.000 0.421 199 P HA 0.126 nan 4.420 nan 0.000 0.275 199 P C -0.208 177.220 177.300 0.215 0.000 1.266 199 P CA -0.278 63.002 63.100 0.301 0.000 0.793 199 P CB 0.835 32.587 31.700 0.085 0.000 1.074 200 E N -0.199 119.786 120.200 -0.359 0.000 2.110 200 E HA -0.137 4.215 4.350 0.003 0.000 0.193 200 E C 0.409 176.818 176.600 -0.318 0.000 0.988 200 E CA 1.183 57.053 56.400 -0.884 0.000 0.804 200 E CB -0.102 29.012 29.700 -0.978 0.000 0.745 200 E HN 0.349 nan 8.360 nan 0.000 0.458 201 R N 0.667 121.061 120.500 -0.177 0.000 2.387 201 R HA 0.335 4.677 4.340 0.003 0.000 0.314 201 R C -0.584 175.672 176.300 -0.074 0.000 0.958 201 R CA -0.457 55.588 56.100 -0.091 0.000 0.846 201 R CB 1.822 32.071 30.300 -0.086 0.000 1.147 201 R HN -0.055 nan 8.270 nan 0.000 0.447 202 V N -1.289 118.585 119.914 -0.067 0.000 3.156 202 V HA 0.660 4.782 4.120 0.003 0.000 0.311 202 V C -0.863 175.136 176.094 -0.158 0.000 1.208 202 V CA -1.132 61.076 62.300 -0.153 0.000 1.063 202 V CB 2.442 34.110 31.823 -0.259 0.000 1.098 202 V HN 0.578 nan 8.190 nan 0.000 0.452 203 K N 0.483 120.720 120.400 -0.273 0.000 2.375 203 K HA 0.676 4.998 4.320 0.003 0.000 0.249 203 K C -1.897 174.411 176.600 -0.486 0.000 0.942 203 K CA -0.314 55.840 56.287 -0.221 0.000 0.806 203 K CB 2.471 34.866 32.500 -0.174 0.000 1.227 203 K HN 0.604 nan 8.250 nan 0.000 0.430 204 F N 0.111 119.881 119.950 -0.299 0.000 2.458 204 F HA 0.659 5.187 4.527 0.003 0.000 0.330 204 F C 0.896 176.425 175.800 -0.452 0.000 1.082 204 F CA -0.017 57.718 58.000 -0.441 0.000 0.995 204 F CB 2.274 41.163 39.000 -0.185 0.000 1.170 204 F HN 0.680 nan 8.300 nan 0.000 0.478 205 G N 1.062 109.371 108.800 -0.817 0.000 2.428 205 G HA2 0.546 4.508 3.960 0.003 0.000 0.304 205 G HA3 0.546 4.508 3.960 0.003 0.000 0.304 205 G C -2.274 172.024 174.900 -1.004 0.000 1.303 205 G CA -0.768 43.847 45.100 -0.808 0.000 0.825 205 G HN 0.298 nan 8.290 nan 0.000 0.484 206 F N -0.008 119.821 119.950 -0.203 0.000 2.563 206 F HA 0.840 5.369 4.527 0.003 0.000 0.316 206 F C 0.484 176.339 175.800 0.092 0.000 1.076 206 F CA -0.749 57.221 58.000 -0.050 0.000 0.921 206 F CB 2.737 41.584 39.000 -0.255 0.000 1.209 206 F HN 0.542 nan 8.300 nan 0.000 0.462 207 S N 1.202 117.018 115.700 0.194 0.000 2.564 207 S HA 0.943 5.415 4.470 0.003 0.000 0.274 207 S C -1.437 173.074 174.600 -0.149 0.000 1.124 207 S CA -0.285 57.888 58.200 -0.045 0.000 0.869 207 S CB 1.553 64.570 63.200 -0.306 0.000 1.105 207 S HN 1.076 nan 8.310 nan 0.000 0.472 208 A N 1.798 124.478 122.820 -0.233 0.000 2.587 208 A HA 0.952 5.274 4.320 0.003 0.000 0.293 208 A C -0.598 176.771 177.584 -0.359 0.000 1.087 208 A CA -0.273 51.517 52.037 -0.413 0.000 0.692 208 A CB 1.397 20.002 19.000 -0.659 0.000 1.291 208 A HN 1.789 nan 8.150 nan 0.000 0.407 209 S N -0.835 114.637 115.700 -0.380 0.000 2.643 209 S HA 0.941 5.413 4.470 0.003 0.000 0.270 209 S C -0.211 174.332 174.600 -0.094 0.000 1.166 209 S CA -0.151 57.931 58.200 -0.197 0.000 0.815 209 S CB 1.099 64.208 63.200 -0.153 0.000 1.139 209 S HN 2.398 nan 8.310 nan 0.000 0.472 210 G N -0.072 108.696 108.800 -0.053 0.000 2.687 210 G HA2 0.754 4.716 3.960 0.003 0.000 0.291 210 G HA3 0.754 4.716 3.960 0.003 0.000 0.291 210 G C -0.616 174.250 174.900 -0.056 0.000 1.420 210 G CA -0.113 44.972 45.100 -0.026 0.000 0.796 210 G HN 1.546 nan 8.290 nan 0.000 0.485 211 S N -1.349 114.311 115.700 -0.067 0.000 2.894 211 S HA 0.534 5.006 4.470 0.003 0.000 0.298 211 S C 1.347 175.919 174.600 -0.047 0.000 1.054 211 S CA -0.209 57.954 58.200 -0.061 0.000 0.903 211 S CB 0.810 63.961 63.200 -0.083 0.000 1.356 211 S HN 0.785 nan 8.310 nan 0.000 0.626 212 L N 0.373 121.585 121.223 -0.018 0.000 2.023 212 L HA 0.250 4.591 4.340 0.003 0.000 0.205 212 L C 2.108 179.041 176.870 0.105 0.000 1.073 212 L CA 1.823 56.678 54.840 0.025 0.000 0.745 212 L CB -0.943 41.133 42.059 0.030 0.000 0.900 212 L HN 0.891 nan 8.230 nan 0.000 0.435 213 G N -1.234 107.620 108.800 0.090 0.000 2.838 213 G HA2 0.139 4.100 3.960 0.003 0.000 0.210 213 G HA3 0.139 4.100 3.960 0.003 0.000 0.210 213 G C 0.619 175.625 174.900 0.177 0.000 1.153 213 G CA 0.388 45.593 45.100 0.175 0.000 0.778 213 G HN 0.462 nan 8.290 nan 0.000 0.539 214 G N 0.412 109.234 108.800 0.037 0.000 2.468 214 G HA2 0.641 4.602 3.960 0.003 0.000 0.315 214 G HA3 0.641 4.602 3.960 0.003 0.000 0.315 214 G C -0.587 174.297 174.900 -0.027 0.000 1.203 214 G CA -0.689 44.407 45.100 -0.006 0.000 0.962 214 G HN 0.249 nan 8.290 nan 0.000 0.476 215 R N 1.438 121.927 120.500 -0.019 0.000 2.643 215 R HA 0.578 4.920 4.340 0.003 0.000 0.269 215 R C -0.856 175.402 176.300 -0.070 0.000 1.037 215 R CA -0.903 55.134 56.100 -0.105 0.000 0.894 215 R CB 2.419 32.491 30.300 -0.380 0.000 1.238 215 R HN 0.771 nan 8.270 nan 0.000 0.459 216 Q N 1.416 121.141 119.800 -0.126 0.000 2.687 216 Q HA 0.443 4.785 4.340 0.003 0.000 0.295 216 Q C -1.236 174.574 176.000 -0.317 0.000 0.920 216 Q CA -0.979 54.701 55.803 -0.204 0.000 0.766 216 Q CB 1.315 29.910 28.738 -0.239 0.000 1.467 216 Q HN 0.480 nan 8.270 nan 0.000 0.415 217 I N 1.845 122.268 120.570 -0.246 0.000 2.416 217 I HA 0.208 4.380 4.170 0.003 0.000 0.288 217 I C -0.754 175.203 176.117 -0.267 0.000 1.051 217 I CA -0.290 60.906 61.300 -0.174 0.000 1.375 217 I CB 0.343 38.300 38.000 -0.072 0.000 1.407 217 I HN 0.521 nan 8.210 nan 0.000 0.516 218 H N 6.705 125.770 119.070 -0.008 0.000 2.685 218 H HA 0.548 5.106 4.556 0.003 0.000 0.307 218 H C -0.880 174.435 175.328 -0.022 0.000 1.017 218 H CA -0.444 55.595 56.048 -0.014 0.000 1.237 218 H CB 0.991 30.726 29.762 -0.046 0.000 1.409 218 H HN 0.381 nan 8.280 nan 0.000 0.488 219 L N 4.061 125.349 121.223 0.108 0.000 2.346 219 L HA 0.456 4.798 4.340 0.003 0.000 0.276 219 L C -0.640 176.262 176.870 0.054 0.000 1.006 219 L CA -0.935 53.944 54.840 0.065 0.000 0.817 219 L CB 1.812 43.915 42.059 0.073 0.000 1.272 219 L HN 0.501 nan 8.230 nan 0.000 0.421 220 I N 2.738 123.289 120.570 -0.031 0.000 2.362 220 I HA 0.343 4.515 4.170 0.003 0.000 0.289 220 I C 0.749 176.943 176.117 0.128 0.000 0.994 220 I CA -0.128 61.116 61.300 -0.094 0.000 1.158 220 I CB 1.618 39.372 38.000 -0.409 0.000 1.315 220 I HN 0.712 nan 8.210 nan 0.000 0.451 221 R N 3.000 123.619 120.500 0.198 0.000 2.167 221 R HA 0.163 4.505 4.340 0.003 0.000 0.201 221 R C 0.208 176.706 176.300 0.330 0.000 1.024 221 R CA 0.362 56.614 56.100 0.253 0.000 1.053 221 R CB 0.381 30.767 30.300 0.143 0.000 0.987 221 R HN 0.767 nan 8.270 nan 0.000 0.493 222 S N -1.445 114.471 115.700 0.361 0.000 2.565 222 S HA 0.513 4.985 4.470 0.003 0.000 0.269 222 S C -2.116 172.855 174.600 0.618 0.000 1.153 222 S CA -0.980 57.447 58.200 0.379 0.000 0.835 222 S CB 2.081 65.416 63.200 0.226 0.000 1.122 222 S HN 0.255 nan 8.310 nan 0.000 0.462 223 W N 2.292 123.857 121.300 0.442 0.000 3.775 223 W HA 0.617 5.279 4.660 0.003 0.000 0.315 223 W C -1.351 175.446 176.519 0.463 0.000 1.169 223 W CA -0.385 57.308 57.345 0.579 0.000 1.266 223 W CB 1.371 31.338 29.460 0.845 0.000 1.269 223 W HN 1.203 nan 8.180 nan 0.000 0.471 224 S N 4.757 120.702 115.700 0.407 0.000 2.532 224 S HA 0.908 5.380 4.470 0.003 0.000 0.301 224 S C -1.426 173.055 174.600 -0.198 0.000 1.083 224 S CA -0.548 57.636 58.200 -0.026 0.000 1.025 224 S CB 2.675 65.871 63.200 -0.007 0.000 1.056 224 S HN 0.686 nan 8.310 nan 0.000 0.494 225 F N 0.542 119.959 119.950 -0.887 0.000 2.628 225 F HA 0.670 5.198 4.527 0.003 0.000 0.309 225 F C -1.508 173.789 175.800 -0.838 0.000 1.108 225 F CA -0.029 57.402 58.000 -0.948 0.000 0.971 225 F CB 1.925 39.970 39.000 -1.592 0.000 1.279 225 F HN 0.763 nan 8.300 nan 0.000 0.441 226 T N 3.246 117.101 114.554 -1.164 0.000 3.172 226 T HA 0.571 4.923 4.350 0.003 0.000 0.320 226 T C -1.439 172.758 174.700 -0.838 0.000 1.085 226 T CA -0.809 60.831 62.100 -0.766 0.000 1.052 226 T CB 1.462 70.095 68.868 -0.393 0.000 1.107 226 T HN 0.728 nan 8.240 nan 0.000 0.458 227 S N 1.589 116.985 115.700 -0.508 0.000 2.526 227 S HA 0.870 5.342 4.470 0.003 0.000 0.293 227 S C -0.841 173.743 174.600 -0.027 0.000 1.092 227 S CA -0.781 57.305 58.200 -0.190 0.000 0.980 227 S CB 2.042 65.246 63.200 0.008 0.000 1.048 227 S HN 0.525 nan 8.310 nan 0.000 0.483 228 T N 2.952 117.526 114.554 0.034 0.000 2.881 228 T HA 0.529 4.881 4.350 0.003 0.000 0.291 228 T C -1.315 173.436 174.700 0.085 0.000 0.990 228 T CA -0.455 61.669 62.100 0.041 0.000 0.976 228 T CB 1.161 70.032 68.868 0.005 0.000 0.970 228 T HN 0.692 nan 8.240 nan 0.000 0.438 229 L N 4.594 125.872 121.223 0.092 0.000 2.313 229 L HA 0.655 4.997 4.340 0.003 0.000 0.283 229 L C -0.789 176.127 176.870 0.077 0.000 1.013 229 L CA -0.650 54.255 54.840 0.108 0.000 0.816 229 L CB 0.750 42.884 42.059 0.125 0.000 1.236 229 L HN 0.651 nan 8.230 nan 0.000 0.419 230 I N 4.318 124.932 120.570 0.074 0.000 2.396 230 I HA 0.167 4.339 4.170 0.003 0.000 0.289 230 I C 0.185 176.336 176.117 0.057 0.000 1.056 230 I CA -0.111 61.221 61.300 0.054 0.000 1.365 230 I CB 0.989 39.016 38.000 0.046 0.000 1.407 230 I HN 0.722 nan 8.210 nan 0.000 0.509 231 T N 1.558 116.139 114.554 0.045 0.000 3.281 231 T HA 0.479 4.831 4.350 0.003 0.000 0.359 231 T C -0.132 174.589 174.700 0.034 0.000 1.459 231 T CA -0.599 61.526 62.100 0.041 0.000 1.114 231 T CB 0.557 69.446 68.868 0.035 0.000 1.162 231 T HN 0.756 nan 8.240 nan 0.000 0.665 232 T N 0.000 114.576 114.554 0.037 0.000 3.816 232 T HA 0.000 4.352 4.350 0.003 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 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658