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 2dvf_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 E N 0.414 120.647 120.200 0.055 0.000 2.113 2 E HA 0.615 4.965 4.350 0.000 0.000 0.273 2 E C -1.024 175.621 176.600 0.074 0.000 0.924 2 E CA -0.123 56.313 56.400 0.061 0.000 0.764 2 E CB 1.189 30.930 29.700 0.069 0.000 1.104 2 E HN 0.560 nan 8.360 nan 0.000 0.406 3 T N 2.845 117.437 114.554 0.065 0.000 2.863 3 T HA 0.449 4.799 4.350 0.000 0.000 0.285 3 T C -1.098 173.650 174.700 0.081 0.000 1.009 3 T CA -0.562 61.579 62.100 0.070 0.000 0.989 3 T CB 1.546 70.438 68.868 0.040 0.000 1.004 3 T HN 0.215 nan 8.240 nan 0.000 0.455 4 V N 3.439 123.419 119.914 0.109 0.000 2.447 4 V HA 0.676 4.796 4.120 0.000 0.000 0.292 4 V C -0.352 175.805 176.094 0.104 0.000 1.021 4 V CA -0.752 61.626 62.300 0.129 0.000 0.850 4 V CB 1.377 33.302 31.823 0.169 0.000 1.005 4 V HN 1.060 nan 8.190 nan 0.000 0.426 5 S N 4.692 120.418 115.700 0.044 0.000 2.569 5 S HA 0.998 5.468 4.470 0.000 0.000 0.280 5 S C -0.991 173.572 174.600 -0.063 0.000 1.111 5 S CA -0.735 57.408 58.200 -0.096 0.000 0.887 5 S CB 2.666 65.803 63.200 -0.104 0.000 1.095 5 S HN 1.145 nan 8.310 nan 0.000 0.476 6 F N -1.064 118.732 119.950 -0.257 0.000 2.744 6 F HA 0.804 5.331 4.527 0.000 0.000 0.311 6 F C -1.609 173.939 175.800 -0.420 0.000 1.144 6 F CA -0.996 56.769 58.000 -0.392 0.000 0.938 6 F CB 0.978 39.642 39.000 -0.561 0.000 1.292 6 F HN 0.727 nan 8.300 nan 0.000 0.444 7 N N 0.899 119.487 118.700 -0.186 0.000 2.310 7 N HA 0.657 5.397 4.740 0.000 0.000 0.292 7 N C -2.382 172.939 175.510 -0.315 0.000 1.049 7 N CA -0.520 52.431 53.050 -0.165 0.000 0.849 7 N CB 1.550 39.959 38.487 -0.129 0.000 1.532 7 N HN 0.615 nan 8.380 nan 0.000 0.479 8 F N 2.424 122.417 119.950 0.072 0.000 2.445 8 F HA 0.457 4.984 4.527 0.000 0.000 0.348 8 F C 1.080 176.776 175.800 -0.174 0.000 1.125 8 F CA -0.801 57.129 58.000 -0.117 0.000 0.983 8 F CB 1.609 40.491 39.000 -0.195 0.000 1.198 8 F HN 0.500 nan 8.300 nan 0.000 0.436 9 N N 0.864 119.549 118.700 -0.025 0.000 2.392 9 N HA 0.025 4.765 4.740 0.000 0.000 0.177 9 N C -0.083 175.381 175.510 -0.078 0.000 1.066 9 N CA 0.419 53.458 53.050 -0.018 0.000 0.895 9 N CB 0.503 38.986 38.487 -0.007 0.000 0.988 9 N HN 0.553 nan 8.380 nan 0.000 0.457 10 S N -0.891 114.684 115.700 -0.208 0.000 2.587 10 S HA 0.650 5.120 4.470 0.000 0.000 0.269 10 S C -1.215 173.148 174.600 -0.394 0.000 1.154 10 S CA -0.925 57.153 58.200 -0.203 0.000 0.824 10 S CB 1.256 64.453 63.200 -0.006 0.000 1.118 10 S HN -0.046 nan 8.310 nan 0.000 0.462 11 F N 0.951 121.009 119.950 0.180 0.000 2.598 11 F HA 0.842 5.369 4.527 0.000 0.000 0.327 11 F C 0.351 176.242 175.800 0.151 0.000 1.057 11 F CA -0.408 57.692 58.000 0.168 0.000 0.957 11 F CB 2.453 41.537 39.000 0.140 0.000 1.278 11 F HN 0.893 nan 8.300 nan 0.000 0.484 12 S N -0.449 115.466 115.700 0.360 0.000 2.545 12 S HA 0.245 4.715 4.470 0.000 0.000 0.259 12 S C -1.376 173.348 174.600 0.206 0.000 1.092 12 S CA -1.055 57.275 58.200 0.218 0.000 1.054 12 S CB 0.574 63.865 63.200 0.153 0.000 1.146 12 S HN 0.639 nan 8.310 nan 0.000 0.447 13 E N 1.895 122.148 120.200 0.088 0.000 2.311 13 E HA 0.319 4.669 4.350 0.000 0.000 0.247 13 E C 1.128 177.764 176.600 0.060 0.000 1.215 13 E CA 0.630 57.034 56.400 0.008 0.000 0.957 13 E CB -0.182 29.328 29.700 -0.317 0.000 1.020 13 E HN 1.004 nan 8.360 nan 0.000 0.461 14 G N 3.811 112.691 108.800 0.134 0.000 4.248 14 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 14 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 14 G C -0.027 174.935 174.900 0.102 0.000 0.790 14 G CA -0.654 44.500 45.100 0.090 0.000 0.844 14 G HN 0.495 nan 8.290 nan 0.000 0.588 15 N N 1.856 120.644 118.700 0.146 0.000 2.439 15 N HA 0.367 5.107 4.740 0.000 0.000 0.249 15 N C -1.358 174.207 175.510 0.091 0.000 1.003 15 N CA -1.686 51.438 53.050 0.124 0.000 0.942 15 N CB 1.819 40.412 38.487 0.176 0.000 1.115 15 N HN -0.070 nan 8.380 nan 0.000 0.505 16 P HA -0.030 nan 4.420 nan 0.000 0.251 16 P C 0.296 177.549 177.300 -0.078 0.000 1.251 16 P CA 0.342 63.437 63.100 -0.009 0.000 0.763 16 P CB 0.099 31.790 31.700 -0.015 0.000 1.067 17 A N -0.224 122.559 122.820 -0.062 0.000 2.275 17 A HA 0.260 4.580 4.320 0.000 0.000 0.212 17 A C 0.953 178.380 177.584 -0.261 0.000 1.201 17 A CA 0.148 52.087 52.037 -0.164 0.000 0.843 17 A CB -0.236 18.772 19.000 0.013 0.000 0.873 17 A HN 0.214 nan 8.150 nan 0.000 0.492 18 I N 0.237 120.675 120.570 -0.220 0.000 2.571 18 I HA 0.190 4.360 4.170 0.000 0.000 0.289 18 I C -1.490 174.338 176.117 -0.481 0.000 1.115 18 I CA -0.770 60.310 61.300 -0.367 0.000 1.045 18 I CB 2.198 39.925 38.000 -0.455 0.000 1.238 18 I HN 0.023 nan 8.210 nan 0.000 0.424 19 N N 4.998 123.437 118.700 -0.436 0.000 2.518 19 N HA 0.550 5.290 4.740 0.000 0.000 0.283 19 N C -1.352 173.850 175.510 -0.513 0.000 1.119 19 N CA 0.051 52.900 53.050 -0.336 0.000 0.983 19 N CB 0.841 39.214 38.487 -0.190 0.000 1.139 19 N HN 0.256 nan 8.380 nan 0.000 0.465 20 F N 0.798 120.716 119.950 -0.053 0.000 2.467 20 F HA 0.405 4.932 4.527 0.000 0.000 0.336 20 F C 0.127 175.898 175.800 -0.047 0.000 1.123 20 F CA -0.621 57.347 58.000 -0.054 0.000 0.964 20 F CB 1.472 40.441 39.000 -0.052 0.000 1.136 20 F HN 0.166 nan 8.300 nan 0.000 0.447 21 Q N 2.050 121.917 119.800 0.111 0.000 2.337 21 Q HA 0.634 4.974 4.340 0.000 0.000 0.270 21 Q C 0.316 176.331 176.000 0.025 0.000 1.043 21 Q CA -0.648 55.181 55.803 0.044 0.000 0.794 21 Q CB 2.632 31.372 28.738 0.003 0.000 1.281 21 Q HN 0.926 nan 8.270 nan 0.000 0.446 22 G N 2.593 111.396 108.800 0.005 0.000 2.512 22 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 22 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 22 G C -0.176 174.715 174.900 -0.015 0.000 1.199 22 G CA 0.045 45.135 45.100 -0.017 0.000 0.941 22 G HN 0.730 nan 8.290 nan 0.000 0.569 23 D N 0.949 121.332 120.400 -0.029 0.000 2.338 23 D HA 0.204 4.844 4.640 0.000 0.000 0.239 23 D C 1.495 177.780 176.300 -0.026 0.000 1.095 23 D CA 0.597 54.578 54.000 -0.032 0.000 0.888 23 D CB -0.109 40.667 40.800 -0.041 0.000 0.899 23 D HN 0.458 nan 8.370 nan 0.000 0.525 24 V N 0.619 120.533 119.914 0.000 0.000 3.032 24 V HA 0.161 4.281 4.120 0.000 0.000 0.307 24 V C 0.881 176.948 176.094 -0.045 0.000 1.097 24 V CA 0.338 62.653 62.300 0.026 0.000 1.191 24 V CB 1.062 32.983 31.823 0.164 0.000 0.964 24 V HN 0.156 nan 8.190 nan 0.000 0.494 25 T N 2.514 117.030 114.554 -0.064 0.000 2.942 25 T HA 0.504 4.854 4.350 0.000 0.000 0.327 25 T C -1.464 173.175 174.700 -0.102 0.000 1.360 25 T CA -0.454 61.567 62.100 -0.131 0.000 1.055 25 T CB 1.616 70.434 68.868 -0.082 0.000 1.261 25 T HN 0.428 nan 8.240 nan 0.000 0.485 26 V N 5.784 125.613 119.914 -0.141 0.000 2.357 26 V HA 0.472 4.592 4.120 0.000 0.000 0.284 26 V C 0.453 176.542 176.094 -0.007 0.000 1.018 26 V CA -0.822 61.455 62.300 -0.037 0.000 0.841 26 V CB 1.041 32.850 31.823 -0.024 0.000 0.991 26 V HN 0.798 nan 8.190 nan 0.000 0.437 27 L N 3.477 124.718 121.223 0.030 0.000 2.464 27 L HA 0.210 4.550 4.340 0.000 0.000 0.264 27 L C 1.813 178.709 176.870 0.043 0.000 1.199 27 L CA -0.076 54.781 54.840 0.029 0.000 0.818 27 L CB 0.716 42.797 42.059 0.038 0.000 1.102 27 L HN 0.814 nan 8.230 nan 0.000 0.473 28 S N -0.133 115.585 115.700 0.030 0.000 2.500 28 S HA -0.147 4.323 4.470 0.000 0.000 0.239 28 S C 1.162 175.789 174.600 0.045 0.000 0.989 28 S CA 0.943 59.163 58.200 0.033 0.000 0.951 28 S CB -0.584 62.629 63.200 0.021 0.000 0.759 28 S HN 0.867 nan 8.310 nan 0.000 0.523 29 N N 1.036 119.768 118.700 0.053 0.000 2.336 29 N HA 0.187 4.927 4.740 0.000 0.000 0.189 29 N C 1.241 176.802 175.510 0.085 0.000 1.113 29 N CA 0.730 53.816 53.050 0.059 0.000 0.858 29 N CB -0.244 38.274 38.487 0.052 0.000 0.970 29 N HN 0.561 nan 8.380 nan 0.000 0.471 30 G N 0.144 109.010 108.800 0.111 0.000 2.217 30 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 30 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 30 G C -0.361 174.703 174.900 0.272 0.000 0.990 30 G CA -0.086 45.115 45.100 0.168 0.000 0.627 30 G HN 0.542 nan 8.290 nan 0.000 0.522 31 N N 0.369 119.190 118.700 0.203 0.000 2.520 31 N HA 0.469 5.209 4.740 0.000 0.000 0.273 31 N C 0.013 175.625 175.510 0.170 0.000 1.155 31 N CA -0.282 52.895 53.050 0.213 0.000 0.967 31 N CB 1.008 39.570 38.487 0.124 0.000 1.092 31 N HN 0.245 nan 8.380 nan 0.000 0.457 32 I N 1.974 122.613 120.570 0.115 0.000 2.352 32 I HA 0.022 4.192 4.170 0.000 0.000 0.290 32 I C 0.287 176.397 176.117 -0.013 0.000 1.036 32 I CA -0.136 61.152 61.300 -0.021 0.000 1.336 32 I CB 1.014 38.834 38.000 -0.300 0.000 1.407 32 I HN 0.448 nan 8.210 nan 0.000 0.497 33 Q N 5.865 125.668 119.800 0.004 0.000 2.290 33 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 33 Q C 0.045 176.049 176.000 0.007 0.000 0.941 33 Q CA -0.478 55.332 55.803 0.013 0.000 0.912 33 Q CB 1.567 30.312 28.738 0.010 0.000 1.244 33 Q HN 0.705 nan 8.270 nan 0.000 0.441 34 L N 1.969 123.202 121.223 0.018 0.000 2.102 34 L HA 0.094 4.434 4.340 0.000 0.000 0.202 34 L C 1.183 178.041 176.870 -0.020 0.000 1.076 34 L CA 0.844 55.676 54.840 -0.013 0.000 0.761 34 L CB -0.115 41.908 42.059 -0.060 0.000 0.921 34 L HN 0.710 nan 8.230 nan 0.000 0.444 35 T N -3.289 111.280 114.554 0.025 0.000 2.948 35 T HA 0.252 4.602 4.350 0.000 0.000 0.285 35 T C -0.222 174.480 174.700 0.002 0.000 1.019 35 T CA -0.756 61.347 62.100 0.006 0.000 1.013 35 T CB 1.919 70.807 68.868 0.032 0.000 1.117 35 T HN -0.067 nan 8.240 nan 0.000 0.533 36 N N 0.945 119.629 118.700 -0.027 0.000 2.437 36 N HA 0.181 4.921 4.740 0.000 0.000 0.259 36 N C 0.537 176.007 175.510 -0.067 0.000 0.983 36 N CA -0.589 52.436 53.050 -0.042 0.000 0.937 36 N CB 0.994 39.452 38.487 -0.047 0.000 1.122 36 N HN 0.463 nan 8.380 nan 0.000 0.499 37 L N 3.095 124.274 121.223 -0.074 0.000 2.353 37 L HA -0.039 4.301 4.340 0.000 0.000 0.220 37 L C 1.377 178.139 176.870 -0.180 0.000 1.133 37 L CA 1.063 55.824 54.840 -0.132 0.000 0.798 37 L CB -0.456 41.542 42.059 -0.101 0.000 0.922 37 L HN 0.569 nan 8.230 nan 0.000 0.445 38 N N -0.706 117.925 118.700 -0.114 0.000 2.230 38 N HA 0.052 4.792 4.740 0.000 0.000 0.202 38 N C 0.387 175.849 175.510 -0.081 0.000 1.119 38 N CA 0.114 53.106 53.050 -0.096 0.000 0.851 38 N CB 0.885 39.341 38.487 -0.051 0.000 0.990 38 N HN 0.347 nan 8.380 nan 0.000 0.497 39 K N 0.759 121.105 120.400 -0.089 0.000 2.259 39 K HA 0.390 4.710 4.320 0.000 0.000 0.249 39 K C -0.687 175.870 176.600 -0.071 0.000 0.942 39 K CA -0.483 55.765 56.287 -0.065 0.000 0.816 39 K CB 2.140 34.608 32.500 -0.053 0.000 1.155 39 K HN -0.320 nan 8.250 nan 0.000 0.428 40 V N 3.959 123.845 119.914 -0.048 0.000 2.583 40 V HA 0.060 4.180 4.120 0.000 0.000 0.287 40 V C 0.384 176.452 176.094 -0.043 0.000 1.051 40 V CA -0.075 62.202 62.300 -0.039 0.000 1.010 40 V CB 0.687 32.499 31.823 -0.018 0.000 0.988 40 V HN 1.098 nan 8.190 nan 0.000 0.478 41 N N 1.557 120.230 118.700 -0.046 0.000 2.721 41 N HA -0.183 4.557 4.740 0.000 0.000 0.249 41 N C 0.427 175.900 175.510 -0.062 0.000 1.072 41 N CA 0.508 53.528 53.050 -0.051 0.000 0.710 41 N CB -0.340 38.123 38.487 -0.041 0.000 0.993 41 N HN 0.711 nan 8.380 nan 0.000 0.547 42 S N 0.068 115.729 115.700 -0.066 0.000 2.563 42 S HA 0.330 4.800 4.470 0.000 0.000 0.284 42 S C 0.035 174.581 174.600 -0.090 0.000 1.331 42 S CA -0.095 58.064 58.200 -0.069 0.000 1.047 42 S CB 0.885 64.047 63.200 -0.063 0.000 0.859 42 S HN 0.178 nan 8.310 nan 0.000 0.514 43 V N 3.204 123.062 119.914 -0.093 0.000 2.711 43 V HA 0.687 4.807 4.120 0.000 0.000 0.304 43 V C 0.299 176.331 176.094 -0.103 0.000 1.097 43 V CA -0.325 61.902 62.300 -0.123 0.000 0.906 43 V CB 1.826 33.569 31.823 -0.132 0.000 1.015 43 V HN 1.044 nan 8.190 nan 0.000 0.427 44 G N 4.351 113.082 108.800 -0.116 0.000 2.617 44 G HA2 0.821 4.781 3.960 0.000 0.000 0.306 44 G HA3 0.821 4.781 3.960 0.000 0.000 0.306 44 G C -1.170 173.683 174.900 -0.079 0.000 1.360 44 G CA -0.753 44.304 45.100 -0.072 0.000 0.983 44 G HN 0.587 nan 8.290 nan 0.000 0.496 45 R N 0.353 120.833 120.500 -0.033 0.000 2.771 45 R HA 0.746 5.086 4.340 0.000 0.000 0.274 45 R C -1.818 174.490 176.300 0.012 0.000 0.987 45 R CA -0.947 55.151 56.100 -0.004 0.000 0.908 45 R CB 2.888 33.186 30.300 -0.003 0.000 1.213 45 R HN 0.401 nan 8.270 nan 0.000 0.468 46 V N 3.648 123.563 119.914 0.002 0.000 2.638 46 V HA 0.561 4.681 4.120 0.000 0.000 0.306 46 V C -1.262 174.740 176.094 -0.153 0.000 1.052 46 V CA -0.669 61.546 62.300 -0.141 0.000 0.885 46 V CB 1.939 33.647 31.823 -0.192 0.000 0.999 46 V HN 0.538 nan 8.190 nan 0.000 0.424 47 L N 5.319 126.420 121.223 -0.204 0.000 2.370 47 L HA 0.529 4.869 4.340 0.000 0.000 0.266 47 L C -1.195 175.631 176.870 -0.073 0.000 1.002 47 L CA -0.982 53.765 54.840 -0.154 0.000 0.818 47 L CB 2.188 44.141 42.059 -0.176 0.000 1.325 47 L HN 0.682 nan 8.230 nan 0.000 0.418 48 Y N 1.441 121.707 120.300 -0.058 0.000 2.436 48 Y HA 0.210 4.760 4.550 0.000 0.000 0.336 48 Y C 1.021 176.819 175.900 -0.171 0.000 1.049 48 Y CA -0.013 57.999 58.100 -0.146 0.000 1.294 48 Y CB 1.497 39.825 38.460 -0.220 0.000 1.179 48 Y HN 0.734 nan 8.280 nan 0.000 0.520 49 A N 6.891 129.380 122.820 -0.553 0.000 1.884 49 A HA -0.233 4.087 4.320 0.000 0.000 0.219 49 A C 1.454 178.789 177.584 -0.414 0.000 1.197 49 A CA 1.484 53.260 52.037 -0.435 0.000 0.637 49 A CB -0.674 18.094 19.000 -0.388 0.000 0.827 49 A HN 0.833 nan 8.150 nan 0.000 0.450 50 M N 1.745 120.957 119.600 -0.646 0.000 2.238 50 M HA 0.174 4.654 4.480 0.000 0.000 0.350 50 M C -2.395 173.830 176.300 -0.124 0.000 1.321 50 M CA -1.755 53.342 55.300 -0.339 0.000 1.097 50 M CB 0.781 33.202 32.600 -0.299 0.000 1.713 50 M HN 0.078 nan 8.290 nan 0.000 0.455 51 P HA 0.174 nan 4.420 nan 0.000 0.281 51 P C -1.221 176.103 177.300 0.040 0.000 1.252 51 P CA -0.360 62.725 63.100 -0.024 0.000 0.778 51 P CB 0.918 32.580 31.700 -0.062 0.000 0.895 52 V N 4.966 124.949 119.914 0.115 0.000 2.407 52 V HA 0.268 4.388 4.120 0.000 0.000 0.278 52 V C 1.134 177.303 176.094 0.124 0.000 1.037 52 V CA -0.591 61.816 62.300 0.178 0.000 0.900 52 V CB 0.767 32.807 31.823 0.362 0.000 0.983 52 V HN 0.528 nan 8.190 nan 0.000 0.459 53 R N 5.070 125.618 120.500 0.080 0.000 2.272 53 R HA 0.273 4.613 4.340 0.000 0.000 0.334 53 R C 0.995 177.359 176.300 0.106 0.000 1.117 53 R CA -0.182 55.920 56.100 0.004 0.000 0.966 53 R CB 0.146 30.432 30.300 -0.023 0.000 1.049 53 R HN 0.866 nan 8.270 nan 0.000 0.477 54 I N 2.573 123.219 120.570 0.126 0.000 3.684 54 I HA 0.291 4.461 4.170 0.000 0.000 0.304 54 I C -0.256 176.112 176.117 0.419 0.000 1.278 54 I CA -0.443 61.050 61.300 0.323 0.000 1.272 54 I CB -0.161 38.085 38.000 0.410 0.000 1.029 54 I HN 0.453 nan 8.210 nan 0.000 0.458 55 W N 0.132 121.516 121.300 0.140 0.000 3.298 55 W HA 0.563 5.223 4.660 0.000 0.000 0.302 55 W C -1.831 174.738 176.519 0.084 0.000 1.255 55 W CA -1.063 56.349 57.345 0.112 0.000 1.196 55 W CB 0.467 29.991 29.460 0.107 0.000 1.364 55 W HN -0.178 nan 8.180 nan 0.000 0.566 56 S N 0.728 116.719 115.700 0.486 0.000 2.509 56 S HA 0.430 4.900 4.470 0.000 0.000 0.297 56 S C 0.819 175.718 174.600 0.499 0.000 1.118 56 S CA 0.194 58.583 58.200 0.315 0.000 1.074 56 S CB 1.699 65.013 63.200 0.189 0.000 1.038 56 S HN 0.632 nan 8.310 nan 0.000 0.498 57 S N 3.408 119.325 115.700 0.361 0.000 2.558 57 S HA 0.216 4.686 4.470 0.000 0.000 0.217 57 S C 1.548 176.268 174.600 0.199 0.000 0.975 57 S CA 0.240 58.668 58.200 0.381 0.000 0.912 57 S CB -0.123 63.264 63.200 0.312 0.000 0.776 57 S HN 0.821 nan 8.310 nan 0.000 0.526 58 A N 2.529 125.440 122.820 0.152 0.000 1.861 58 A HA 0.093 4.413 4.320 0.000 0.000 0.212 58 A C 2.447 180.086 177.584 0.092 0.000 1.199 58 A CA 1.545 53.642 52.037 0.100 0.000 0.613 58 A CB -1.154 17.892 19.000 0.076 0.000 0.846 58 A HN 0.652 nan 8.150 nan 0.000 0.446 59 T N -5.239 109.378 114.554 0.105 0.000 3.039 59 T HA 0.409 4.759 4.350 0.000 0.000 0.250 59 T C 1.520 176.271 174.700 0.085 0.000 1.052 59 T CA 1.253 63.404 62.100 0.085 0.000 1.125 59 T CB 0.263 69.180 68.868 0.081 0.000 0.908 59 T HN 1.719 nan 8.240 nan 0.000 0.473 60 G N 1.649 110.524 108.800 0.124 0.000 2.175 60 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 60 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 60 G C -0.098 174.854 174.900 0.087 0.000 0.982 60 G CA -0.081 45.069 45.100 0.083 0.000 0.641 60 G HN 0.689 nan 8.290 nan 0.000 0.527 61 N N -0.043 118.732 118.700 0.125 0.000 2.492 61 N HA 0.411 5.151 4.740 0.000 0.000 0.260 61 N C 0.097 175.724 175.510 0.195 0.000 1.215 61 N CA 0.055 53.179 53.050 0.123 0.000 0.923 61 N CB 1.382 39.935 38.487 0.110 0.000 1.092 61 N HN 0.125 nan 8.380 nan 0.000 0.448 62 V N 1.090 121.107 119.914 0.172 0.000 2.732 62 V HA 0.597 4.718 4.120 0.000 0.000 0.310 62 V C 0.303 176.541 176.094 0.240 0.000 1.053 62 V CA -0.889 61.564 62.300 0.256 0.000 0.957 62 V CB 1.600 33.559 31.823 0.227 0.000 1.018 62 V HN 0.746 nan 8.190 nan 0.000 0.452 63 A N 2.306 125.320 122.820 0.323 0.000 2.286 63 A HA 0.747 5.067 4.320 0.000 0.000 0.286 63 A C 0.189 177.958 177.584 0.308 0.000 1.097 63 A CA -0.239 51.976 52.037 0.296 0.000 0.821 63 A CB 0.670 19.880 19.000 0.350 0.000 1.076 63 A HN 0.749 nan 8.150 nan 0.000 0.490 64 S N -0.401 115.418 115.700 0.197 0.000 2.578 64 S HA 0.839 5.309 4.470 0.000 0.000 0.301 64 S C -0.938 173.763 174.600 0.168 0.000 1.091 64 S CA -0.273 57.974 58.200 0.079 0.000 1.032 64 S CB 0.974 64.155 63.200 -0.032 0.000 1.064 64 S HN 0.898 nan 8.310 nan 0.000 0.508 65 F N 0.494 120.478 119.950 0.057 0.000 2.654 65 F HA 0.821 5.348 4.527 0.000 0.000 0.308 65 F C -1.777 173.915 175.800 -0.180 0.000 1.108 65 F CA -1.506 56.399 58.000 -0.158 0.000 0.957 65 F CB 0.864 39.676 39.000 -0.313 0.000 1.309 65 F HN 0.377 nan 8.300 nan 0.000 0.446 66 L N 2.399 123.614 121.223 -0.013 0.000 2.372 66 L HA 0.797 5.137 4.340 0.000 0.000 0.274 66 L C -1.086 175.673 176.870 -0.184 0.000 0.988 66 L CA 0.073 54.883 54.840 -0.050 0.000 0.833 66 L CB 1.653 43.656 42.059 -0.094 0.000 1.236 66 L HN 1.031 nan 8.230 nan 0.000 0.410 67 T N 3.138 117.656 114.554 -0.060 0.000 2.921 67 T HA 0.774 5.124 4.350 0.000 0.000 0.297 67 T C -1.041 173.664 174.700 0.008 0.000 1.013 67 T CA -0.229 61.836 62.100 -0.059 0.000 0.990 67 T CB 1.133 70.020 68.868 0.033 0.000 1.023 67 T HN 0.681 nan 8.240 nan 0.000 0.447 68 S N 3.061 118.803 115.700 0.071 0.000 2.566 68 S HA 0.970 5.440 4.470 0.000 0.000 0.298 68 S C -1.421 173.331 174.600 0.254 0.000 1.083 68 S CA -0.631 57.552 58.200 -0.028 0.000 0.978 68 S CB 0.990 64.168 63.200 -0.035 0.000 1.073 68 S HN 0.715 nan 8.310 nan 0.000 0.491 69 F N -1.054 119.012 119.950 0.192 0.000 2.741 69 F HA 0.779 5.306 4.527 0.000 0.000 0.311 69 F C -0.939 174.897 175.800 0.059 0.000 1.149 69 F CA -1.222 56.912 58.000 0.223 0.000 0.930 69 F CB 0.811 39.965 39.000 0.257 0.000 1.312 69 F HN 0.450 nan 8.300 nan 0.000 0.450 70 S N 1.545 117.468 115.700 0.371 0.000 2.647 70 S HA 0.823 5.293 4.470 0.000 0.000 0.300 70 S C -1.087 173.576 174.600 0.106 0.000 1.129 70 S CA -0.581 57.696 58.200 0.128 0.000 1.029 70 S CB 1.155 64.379 63.200 0.040 0.000 1.007 70 S HN 1.090 nan 8.310 nan 0.000 0.484 71 F N 0.292 120.241 119.950 -0.002 0.000 2.585 71 F HA 0.921 5.448 4.527 0.000 0.000 0.350 71 F C -0.198 175.587 175.800 -0.025 0.000 1.074 71 F CA -1.120 56.824 58.000 -0.094 0.000 1.032 71 F CB 0.931 39.797 39.000 -0.223 0.000 1.330 71 F HN 0.739 nan 8.300 nan 0.000 0.495 72 E N 1.108 121.495 120.200 0.312 0.000 2.352 72 E HA 0.472 4.822 4.350 0.000 0.000 0.280 72 E C -2.029 174.716 176.600 0.241 0.000 0.930 72 E CA -0.868 55.642 56.400 0.183 0.000 0.765 72 E CB 2.084 31.822 29.700 0.063 0.000 1.219 72 E HN 0.838 nan 8.360 nan 0.000 0.434 73 M N 3.268 122.987 119.600 0.198 0.000 2.393 73 M HA 0.450 4.930 4.480 0.000 0.000 0.299 73 M C -1.040 175.276 176.300 0.028 0.000 1.103 73 M CA -0.755 54.597 55.300 0.087 0.000 0.910 73 M CB 2.508 35.192 32.600 0.140 0.000 1.659 73 M HN 0.364 nan 8.290 nan 0.000 0.445 74 K N 1.615 121.999 120.400 -0.028 0.000 2.501 74 K HA 0.372 4.692 4.320 0.000 0.000 0.252 74 K C -1.557 175.026 176.600 -0.029 0.000 0.934 74 K CA -0.684 55.593 56.287 -0.017 0.000 0.797 74 K CB 1.897 34.393 32.500 -0.007 0.000 1.270 74 K HN 0.547 nan 8.250 nan 0.000 0.431 75 D N 3.170 123.566 120.400 -0.005 0.000 2.377 75 D HA 0.312 4.952 4.640 0.000 0.000 0.245 75 D C 0.313 176.630 176.300 0.028 0.000 1.196 75 D CA 0.022 54.030 54.000 0.014 0.000 0.962 75 D CB 0.774 41.591 40.800 0.027 0.000 1.127 75 D HN 0.574 nan 8.370 nan 0.000 0.471 76 I N -3.377 117.232 120.570 0.066 0.000 2.802 76 I HA 0.437 4.607 4.170 0.000 0.000 0.298 76 I C -0.865 175.341 176.117 0.148 0.000 1.176 76 I CA -1.144 60.215 61.300 0.098 0.000 1.025 76 I CB 2.606 40.667 38.000 0.101 0.000 1.243 76 I HN 0.060 nan 8.210 nan 0.000 0.424 77 K N 3.868 124.339 120.400 0.119 0.000 2.185 77 K HA 0.363 4.683 4.320 0.000 0.000 0.269 77 K C -1.265 175.374 176.600 0.065 0.000 0.987 77 K CA -0.448 55.879 56.287 0.068 0.000 0.865 77 K CB 1.283 33.800 32.500 0.029 0.000 1.090 77 K HN 0.661 nan 8.250 nan 0.000 0.450 78 D N 4.911 125.228 120.400 -0.138 0.000 2.462 78 D HA 0.210 4.850 4.640 0.000 0.000 0.249 78 D C -1.233 174.764 176.300 -0.506 0.000 1.117 78 D CA -0.059 53.809 54.000 -0.220 0.000 0.900 78 D CB 0.439 41.112 40.800 -0.210 0.000 1.039 78 D HN 0.420 nan 8.370 nan 0.000 0.516 79 Y N 0.011 120.322 120.300 0.018 0.000 2.609 79 Y HA 0.200 4.750 4.550 0.000 0.000 0.342 79 Y C 0.367 176.290 175.900 0.038 0.000 1.058 79 Y CA -1.105 57.010 58.100 0.024 0.000 1.055 79 Y CB 1.518 39.987 38.460 0.016 0.000 1.292 79 Y HN 0.028 nan 8.280 nan 0.000 0.476 80 D N 2.428 122.961 120.400 0.223 0.000 2.255 80 D HA 0.222 4.862 4.640 0.000 0.000 0.249 80 D C -2.568 173.838 176.300 0.177 0.000 1.078 80 D CA -1.602 52.510 54.000 0.187 0.000 0.896 80 D CB 1.265 42.207 40.800 0.236 0.000 1.194 80 D HN 0.119 nan 8.370 nan 0.000 0.429 81 P HA 0.216 nan 4.420 nan 0.000 0.264 81 P C -1.118 176.288 177.300 0.176 0.000 1.537 81 P CA 0.200 63.373 63.100 0.121 0.000 1.189 81 P CB 0.260 32.016 31.700 0.092 0.000 1.687 82 A N 2.337 125.248 122.820 0.152 0.000 2.556 82 A HA 0.466 4.786 4.320 0.000 0.000 0.294 82 A C 0.200 177.915 177.584 0.218 0.000 1.091 82 A CA -0.455 51.686 52.037 0.173 0.000 0.704 82 A CB 1.266 20.291 19.000 0.041 0.000 1.300 82 A HN 0.246 nan 8.150 nan 0.000 0.406 83 D N -0.240 120.302 120.400 0.236 0.000 2.454 83 D HA 0.393 5.034 4.640 0.000 0.000 0.214 83 D C 0.727 177.142 176.300 0.192 0.000 1.088 83 D CA 1.466 55.557 54.000 0.153 0.000 0.855 83 D CB 1.138 41.952 40.800 0.024 0.000 1.025 83 D HN 1.231 nan 8.370 nan 0.000 0.502 84 G N 0.790 109.761 108.800 0.284 0.000 2.355 84 G HA2 0.018 3.978 3.960 0.000 0.000 0.619 84 G HA3 0.018 3.978 3.960 0.000 0.000 0.619 84 G C -1.367 173.532 174.900 -0.002 0.000 1.337 84 G CA -0.940 44.285 45.100 0.207 0.000 0.993 84 G HN 0.039 nan 8.290 nan 0.000 0.599 85 I N 0.432 121.006 120.570 0.006 0.000 2.562 85 I HA 0.727 4.897 4.170 0.000 0.000 0.301 85 I C 0.123 176.282 176.117 0.071 0.000 1.003 85 I CA -1.026 60.220 61.300 -0.090 0.000 1.127 85 I CB 2.063 39.897 38.000 -0.276 0.000 1.304 85 I HN 0.630 nan 8.210 nan 0.000 0.446 86 I N 5.067 125.678 120.570 0.068 0.000 2.533 86 I HA 0.375 4.545 4.170 0.000 0.000 0.290 86 I C -1.531 174.785 176.117 0.332 0.000 1.056 86 I CA -0.711 60.687 61.300 0.165 0.000 1.057 86 I CB 1.921 39.892 38.000 -0.048 0.000 1.240 86 I HN 0.476 nan 8.210 nan 0.000 0.423 87 F N 10.068 130.207 119.950 0.316 0.000 2.404 87 F HA 0.563 5.090 4.527 0.000 0.000 0.358 87 F C -1.175 174.757 175.800 0.221 0.000 1.120 87 F CA -0.752 57.348 58.000 0.166 0.000 1.144 87 F CB 0.516 39.731 39.000 0.359 0.000 1.133 87 F HN 0.320 nan 8.300 nan 0.000 0.495 88 F N 5.726 125.226 119.950 -0.749 0.000 2.640 88 F HA 0.845 5.372 4.527 0.000 0.000 0.324 88 F C -1.751 173.644 175.800 -0.675 0.000 1.077 88 F CA -2.516 55.141 58.000 -0.572 0.000 0.965 88 F CB 0.930 39.760 39.000 -0.283 0.000 1.351 88 F HN 0.221 nan 8.300 nan 0.000 0.487 89 I N 1.810 122.048 120.570 -0.554 0.000 2.498 89 I HA 0.830 5.000 4.170 0.000 0.000 0.290 89 I C -0.475 175.409 176.117 -0.389 0.000 1.032 89 I CA -0.954 59.886 61.300 -0.767 0.000 1.073 89 I CB 1.575 39.127 38.000 -0.748 0.000 1.251 89 I HN 1.048 nan 8.210 nan 0.000 0.426 90 A N 6.430 128.986 122.820 -0.441 0.000 2.588 90 A HA 0.879 5.199 4.320 0.000 0.000 0.290 90 A C -2.994 174.412 177.584 -0.297 0.000 1.136 90 A CA -1.580 50.301 52.037 -0.261 0.000 0.681 90 A CB 1.453 20.423 19.000 -0.049 0.000 1.282 90 A HN 0.381 nan 8.150 nan 0.000 0.421 91 P HA 0.085 nan 4.420 nan 0.000 0.270 91 P C 0.380 177.586 177.300 -0.157 0.000 1.227 91 P CA 0.302 63.278 63.100 -0.207 0.000 0.788 91 P CB 0.358 31.956 31.700 -0.169 0.000 0.926 92 E N 0.844 120.968 120.200 -0.126 0.000 2.347 92 E HA -0.180 4.170 4.350 0.000 0.000 0.196 92 E C 0.344 176.893 176.600 -0.086 0.000 1.008 92 E CA 1.082 57.415 56.400 -0.112 0.000 0.852 92 E CB -0.620 29.021 29.700 -0.099 0.000 0.783 92 E HN 0.471 nan 8.360 nan 0.000 0.505 93 D N 0.789 121.150 120.400 -0.065 0.000 2.328 93 D HA -0.047 4.593 4.640 0.000 0.000 0.226 93 D C 0.451 176.730 176.300 -0.035 0.000 1.066 93 D CA -0.056 53.918 54.000 -0.043 0.000 0.861 93 D CB 0.123 40.908 40.800 -0.025 0.000 0.912 93 D HN -0.043 nan 8.370 nan 0.000 0.521 94 T N 0.215 114.742 114.554 -0.044 0.000 2.946 94 T HA 0.099 4.449 4.350 0.000 0.000 0.311 94 T C -0.345 174.347 174.700 -0.014 0.000 1.063 94 T CA 0.195 62.283 62.100 -0.019 0.000 1.139 94 T CB 0.394 69.261 68.868 -0.002 0.000 0.994 94 T HN 0.135 nan 8.240 nan 0.000 0.547 95 Q N 2.536 122.328 119.800 -0.013 0.000 2.648 95 Q HA 0.388 4.728 4.340 0.000 0.000 0.300 95 Q C -0.509 175.460 176.000 -0.053 0.000 0.954 95 Q CA -0.825 54.963 55.803 -0.026 0.000 0.757 95 Q CB 1.536 30.259 28.738 -0.025 0.000 1.482 95 Q HN 0.708 nan 8.270 nan 0.000 0.437 96 I N 2.824 123.354 120.570 -0.067 0.000 2.598 96 I HA 0.068 4.238 4.170 0.000 0.000 0.284 96 I C -1.880 174.187 176.117 -0.083 0.000 1.140 96 I CA -1.323 59.915 61.300 -0.103 0.000 1.420 96 I CB 0.027 37.970 38.000 -0.096 0.000 1.387 96 I HN 0.175 nan 8.210 nan 0.000 0.553 97 P HA -0.042 nan 4.420 nan 0.000 0.263 97 P C -0.436 176.835 177.300 -0.048 0.000 1.175 97 P CA -0.110 62.951 63.100 -0.065 0.000 0.761 97 P CB 0.427 32.081 31.700 -0.077 0.000 0.794 98 A N 3.564 126.366 122.820 -0.030 0.000 2.546 98 A HA 0.398 4.718 4.320 0.000 0.000 0.243 98 A C 1.371 178.941 177.584 -0.023 0.000 1.063 98 A CA 0.486 52.509 52.037 -0.024 0.000 0.757 98 A CB -1.140 17.852 19.000 -0.014 0.000 0.991 98 A HN 0.945 nan 8.150 nan 0.000 0.503 99 G N 2.099 110.885 108.800 -0.024 0.000 2.359 99 G HA2 -0.111 3.849 3.960 0.000 0.000 0.298 99 G HA3 -0.111 3.849 3.960 0.000 0.000 0.298 99 G C 0.350 175.234 174.900 -0.027 0.000 1.030 99 G CA 0.598 45.685 45.100 -0.022 0.000 1.149 99 G HN 1.693 nan 8.290 nan 0.000 0.512 100 S N -0.691 114.985 115.700 -0.040 0.000 2.531 100 S HA 0.446 4.916 4.470 0.000 0.000 0.279 100 S C 1.741 176.314 174.600 -0.044 0.000 1.305 100 S CA -0.096 58.072 58.200 -0.052 0.000 1.058 100 S CB 0.205 63.358 63.200 -0.079 0.000 0.899 100 S HN 1.118 nan 8.310 nan 0.000 0.493 101 I N 2.796 123.344 120.570 -0.036 0.000 3.875 101 I HA 0.408 4.578 4.170 0.000 0.000 0.329 101 I C 1.206 177.299 176.117 -0.040 0.000 1.295 101 I CA -0.032 61.252 61.300 -0.026 0.000 1.129 101 I CB -1.042 36.957 38.000 -0.003 0.000 1.008 101 I HN 0.834 nan 8.210 nan 0.000 0.413 102 G N 2.239 110.999 108.800 -0.066 0.000 2.634 102 G HA2 -0.318 3.642 3.960 0.000 0.000 0.318 102 G HA3 -0.318 3.642 3.960 0.000 0.000 0.318 102 G C 0.932 175.787 174.900 -0.075 0.000 1.207 102 G CA 0.920 45.966 45.100 -0.089 0.000 0.987 102 G HN 1.323 nan 8.290 nan 0.000 0.547 103 G N -0.703 108.053 108.800 -0.072 0.000 2.698 103 G HA2 0.055 4.015 3.960 0.000 0.000 0.337 103 G HA3 0.055 4.015 3.960 0.000 0.000 0.337 103 G C 1.940 176.817 174.900 -0.038 0.000 1.286 103 G CA 2.569 47.629 45.100 -0.067 0.000 1.000 103 G HN 2.410 nan 8.290 nan 0.000 0.547 104 G N -0.540 108.297 108.800 0.062 0.000 2.679 104 G HA2 0.208 4.168 3.960 0.000 0.000 0.212 104 G HA3 0.208 4.168 3.960 0.000 0.000 0.212 104 G C 1.784 176.614 174.900 -0.117 0.000 1.137 104 G CA 2.079 47.252 45.100 0.122 0.000 0.787 104 G HN 1.729 nan 8.290 nan 0.000 0.534 105 T N -1.174 113.297 114.554 -0.138 0.000 3.085 105 T HA 0.095 4.445 4.350 0.000 0.000 0.263 105 T C 1.669 176.197 174.700 -0.286 0.000 1.127 105 T CA 0.570 62.514 62.100 -0.260 0.000 1.103 105 T CB -0.253 68.516 68.868 -0.165 0.000 0.921 105 T HN 0.432 nan 8.240 nan 0.000 0.510 106 L N -0.011 121.073 121.223 -0.232 0.000 4.555 106 L HA -0.255 4.085 4.340 0.000 0.000 0.431 106 L C 1.536 178.191 176.870 -0.357 0.000 1.136 106 L CA 0.542 55.220 54.840 -0.270 0.000 0.972 106 L CB -2.333 39.566 42.059 -0.267 0.000 1.999 106 L HN 0.686 nan 8.230 nan 0.000 0.900 107 G N -1.062 107.539 108.800 -0.331 0.000 2.159 107 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 107 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 107 G C 0.487 175.092 174.900 -0.493 0.000 0.977 107 G CA 0.643 45.531 45.100 -0.354 0.000 0.652 107 G HN 1.028 nan 8.290 nan 0.000 0.531 108 V N -2.156 117.380 119.914 -0.629 0.000 3.556 108 V HA 0.671 4.791 4.120 0.000 0.000 0.287 108 V C 0.848 176.530 176.094 -0.687 0.000 1.422 108 V CA 1.215 62.978 62.300 -0.896 0.000 1.038 108 V CB 0.298 31.169 31.823 -1.587 0.000 0.850 108 V HN 1.482 nan 8.190 nan 0.000 0.437 109 S N 0.841 116.297 115.700 -0.408 0.000 2.704 109 S HA 0.681 5.151 4.470 0.000 0.000 0.296 109 S C -0.777 173.762 174.600 -0.103 0.000 1.138 109 S CA -0.112 57.986 58.200 -0.170 0.000 0.875 109 S CB 2.296 65.443 63.200 -0.088 0.000 1.151 109 S HN 0.513 nan 8.310 nan 0.000 0.500 110 D N 0.131 120.518 120.400 -0.023 0.000 2.511 110 D HA 0.330 4.970 4.640 0.000 0.000 0.276 110 D C 1.212 177.540 176.300 0.047 0.000 1.220 110 D CA -0.334 53.668 54.000 0.004 0.000 1.077 110 D CB -0.856 39.959 40.800 0.024 0.000 1.126 110 D HN 0.437 nan 8.370 nan 0.000 0.583 111 T N -0.463 114.133 114.554 0.069 0.000 2.665 111 T HA -0.139 4.211 4.350 0.000 0.000 0.268 111 T C 1.474 176.302 174.700 0.214 0.000 1.035 111 T CA 1.320 63.493 62.100 0.121 0.000 1.151 111 T CB -0.176 68.735 68.868 0.071 0.000 0.862 111 T HN 0.323 nan 8.240 nan 0.000 0.438 112 K N 0.545 121.043 120.400 0.163 0.000 2.515 112 K HA 0.078 4.398 4.320 0.000 0.000 0.196 112 K C 1.632 178.428 176.600 0.327 0.000 1.038 112 K CA 0.715 57.122 56.287 0.199 0.000 0.967 112 K CB -0.515 32.051 32.500 0.111 0.000 0.780 112 K HN 0.586 nan 8.250 nan 0.000 0.483 113 G N 0.341 109.284 108.800 0.238 0.000 2.131 113 G HA2 -0.227 3.733 3.960 0.000 0.000 0.223 113 G HA3 -0.227 3.733 3.960 0.000 0.000 0.223 113 G C 0.085 175.002 174.900 0.028 0.000 0.990 113 G CA 0.196 45.283 45.100 -0.021 0.000 0.671 113 G HN 0.539 nan 8.290 nan 0.000 0.521 114 A N -0.667 122.200 122.820 0.079 0.000 2.325 114 A HA 1.072 5.392 4.320 0.000 0.000 0.333 114 A C 0.631 178.316 177.584 0.167 0.000 1.155 114 A CA 0.413 52.514 52.037 0.106 0.000 0.814 114 A CB 1.853 20.895 19.000 0.069 0.000 1.206 114 A HN 2.007 nan 8.150 nan 0.000 0.482 115 G N -0.659 108.313 108.800 0.286 0.000 2.550 115 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 115 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 115 G C -1.616 173.540 174.900 0.426 0.000 1.402 115 G CA -0.604 44.730 45.100 0.390 0.000 0.784 115 G HN 0.977 nan 8.290 nan 0.000 0.482 116 H N -0.118 119.153 119.070 0.336 0.000 2.673 116 H HA 0.622 5.178 4.556 0.000 0.000 0.293 116 H C -0.794 174.736 175.328 0.338 0.000 1.065 116 H CA -0.836 55.325 56.048 0.188 0.000 1.236 116 H CB 0.245 30.068 29.762 0.103 0.000 1.389 116 H HN 0.565 nan 8.280 nan 0.000 0.481 117 F N 1.801 121.822 119.950 0.117 0.000 2.944 117 F HA 0.474 5.001 4.527 0.000 0.000 0.324 117 F C -2.510 173.294 175.800 0.007 0.000 1.151 117 F CA -1.121 56.881 58.000 0.002 0.000 0.883 117 F CB 0.474 39.499 39.000 0.042 0.000 1.341 117 F HN 0.016 nan 8.300 nan 0.000 0.456 118 V N 0.986 120.905 119.914 0.009 0.000 2.623 118 V HA 0.944 5.064 4.120 0.000 0.000 0.304 118 V C -0.134 176.009 176.094 0.082 0.000 1.054 118 V CA 0.028 62.283 62.300 -0.075 0.000 0.882 118 V CB 1.141 32.913 31.823 -0.085 0.000 1.002 118 V HN 1.450 nan 8.190 nan 0.000 0.424 119 G N 2.396 111.272 108.800 0.127 0.000 2.608 119 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 119 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 119 G C -1.932 173.068 174.900 0.166 0.000 1.425 119 G CA -0.546 44.654 45.100 0.167 0.000 0.787 119 G HN 0.507 nan 8.290 nan 0.000 0.484 120 V N 1.401 121.455 119.914 0.234 0.000 2.313 120 V HA 0.392 4.512 4.120 0.000 0.000 0.278 120 V C 0.117 176.150 176.094 -0.101 0.000 1.017 120 V CA -0.645 61.718 62.300 0.106 0.000 0.823 120 V CB 0.629 32.615 31.823 0.273 0.000 1.010 120 V HN 0.899 nan 8.190 nan 0.000 0.443 121 E N 4.038 124.094 120.200 -0.240 0.000 2.277 121 E HA 0.585 4.935 4.350 0.000 0.000 0.274 121 E C -1.354 174.839 176.600 -0.678 0.000 1.022 121 E CA -0.627 55.605 56.400 -0.281 0.000 0.853 121 E CB 1.291 30.927 29.700 -0.106 0.000 1.086 121 E HN 0.443 nan 8.360 nan 0.000 0.397 122 F N 1.464 121.328 119.950 -0.143 0.000 2.449 122 F HA 0.208 4.735 4.527 0.000 0.000 0.344 122 F C -0.172 175.585 175.800 -0.073 0.000 1.180 122 F CA -0.957 56.913 58.000 -0.216 0.000 1.209 122 F CB 0.861 39.608 39.000 -0.423 0.000 1.440 122 F HN 0.447 nan 8.300 nan 0.000 0.526 123 D N 1.435 121.775 120.400 -0.100 0.000 2.343 123 D HA 0.075 4.715 4.640 0.000 0.000 0.255 123 D C 1.084 177.403 176.300 0.032 0.000 1.187 123 D CA 0.392 54.313 54.000 -0.131 0.000 0.875 123 D CB 1.396 41.882 40.800 -0.523 0.000 1.136 123 D HN 0.521 nan 8.370 nan 0.000 0.469 124 T N 0.955 115.619 114.554 0.184 0.000 3.085 124 T HA 0.132 4.482 4.350 0.000 0.000 0.264 124 T C 0.021 174.884 174.700 0.272 0.000 1.019 124 T CA -0.391 61.847 62.100 0.229 0.000 0.910 124 T CB -0.166 68.838 68.868 0.228 0.000 1.059 124 T HN 0.328 nan 8.240 nan 0.000 0.542 125 Y N 0.883 121.273 120.300 0.150 0.000 2.457 125 Y HA 0.608 5.158 4.550 0.000 0.000 0.343 125 Y C -0.717 175.300 175.900 0.196 0.000 0.994 125 Y CA -1.359 56.831 58.100 0.151 0.000 1.031 125 Y CB 2.387 40.925 38.460 0.129 0.000 1.246 125 Y HN 0.007 nan 8.280 nan 0.000 0.449 126 S N 4.700 120.321 115.700 -0.132 0.000 2.411 126 S HA 0.280 4.750 4.470 0.000 0.000 0.304 126 S C -1.001 173.676 174.600 0.128 0.000 1.098 126 S CA -0.425 57.790 58.200 0.024 0.000 1.068 126 S CB -0.956 62.191 63.200 -0.088 0.000 1.032 126 S HN 0.644 nan 8.310 nan 0.000 0.511 127 N N 2.446 121.350 118.700 0.340 0.000 2.462 127 N HA 0.158 4.898 4.740 0.000 0.000 0.242 127 N C 1.110 176.712 175.510 0.152 0.000 1.010 127 N CA -0.233 53.013 53.050 0.327 0.000 0.939 127 N CB 1.440 40.206 38.487 0.464 0.000 1.127 127 N HN 0.582 nan 8.380 nan 0.000 0.509 128 S N 1.699 117.435 115.700 0.060 0.000 2.402 128 S HA -0.190 4.280 4.470 0.000 0.000 0.229 128 S C 1.486 176.047 174.600 -0.065 0.000 1.021 128 S CA 0.677 58.879 58.200 0.003 0.000 0.974 128 S CB -0.182 63.014 63.200 -0.007 0.000 0.800 128 S HN 0.671 nan 8.310 nan 0.000 0.484 129 E N 0.589 120.671 120.200 -0.198 0.000 2.401 129 E HA -0.172 4.178 4.350 0.000 0.000 0.199 129 E C 0.308 176.667 176.600 -0.400 0.000 1.023 129 E CA 0.899 57.086 56.400 -0.355 0.000 0.859 129 E CB -0.520 28.854 29.700 -0.543 0.000 0.780 129 E HN 0.776 nan 8.360 nan 0.000 0.523 130 Y N 0.670 121.003 120.300 0.055 0.000 2.612 130 Y HA 0.290 4.840 4.550 0.000 0.000 0.250 130 Y C 0.080 176.003 175.900 0.040 0.000 1.175 130 Y CA -0.914 57.218 58.100 0.053 0.000 1.205 130 Y CB 0.072 38.577 38.460 0.075 0.000 1.201 130 Y HN -0.099 nan 8.280 nan 0.000 0.532 131 N N 0.976 119.744 118.700 0.114 0.000 2.754 131 N HA -0.198 4.542 4.740 0.000 0.000 0.248 131 N C -1.026 174.509 175.510 0.042 0.000 1.093 131 N CA 0.913 54.000 53.050 0.061 0.000 0.699 131 N CB -0.961 37.558 38.487 0.053 0.000 1.016 131 N HN 0.386 nan 8.380 nan 0.000 0.552 132 D N 0.696 121.135 120.400 0.065 0.000 2.362 132 D HA 0.245 4.885 4.640 0.000 0.000 0.242 132 D C -1.743 174.481 176.300 -0.127 0.000 1.132 132 D CA -0.679 53.310 54.000 -0.018 0.000 0.907 132 D CB 0.675 41.558 40.800 0.138 0.000 1.195 132 D HN 0.095 nan 8.370 nan 0.000 0.429 133 P HA 0.104 nan 4.420 nan 0.000 0.272 133 P C -1.812 175.436 177.300 -0.087 0.000 1.240 133 P CA -0.861 62.111 63.100 -0.213 0.000 0.791 133 P CB 0.262 31.778 31.700 -0.308 0.000 0.978 134 P HA -0.068 nan 4.420 nan 0.000 0.223 134 P C 0.231 177.543 177.300 0.020 0.000 1.151 134 P CA 1.339 64.432 63.100 -0.011 0.000 0.787 134 P CB 0.020 31.714 31.700 -0.011 0.000 0.788 135 T N -3.536 111.058 114.554 0.067 0.000 2.910 135 T HA 0.360 4.710 4.350 0.000 0.000 0.287 135 T C -0.270 174.589 174.700 0.264 0.000 1.050 135 T CA -0.885 61.284 62.100 0.114 0.000 1.011 135 T CB 0.879 69.801 68.868 0.090 0.000 1.195 135 T HN -0.267 nan 8.240 nan 0.000 0.540 136 D N 2.049 122.587 120.400 0.231 0.000 2.478 136 D HA 0.244 4.884 4.640 0.000 0.000 0.234 136 D C 0.371 176.954 176.300 0.471 0.000 1.154 136 D CA 0.827 55.013 54.000 0.311 0.000 0.874 136 D CB 0.120 41.020 40.800 0.167 0.000 1.198 136 D HN 0.837 nan 8.370 nan 0.000 0.455 137 H N -2.667 116.637 119.070 0.391 0.000 3.014 137 H HA 0.510 5.066 4.556 0.000 0.000 0.337 137 H C -1.575 173.879 175.328 0.209 0.000 1.320 137 H CA -0.975 55.270 56.048 0.327 0.000 1.128 137 H CB 0.069 29.938 29.762 0.178 0.000 1.862 137 H HN 0.083 nan 8.280 nan 0.000 0.536 138 V N 0.577 120.550 119.914 0.098 0.000 2.513 138 V HA 0.716 4.836 4.120 0.000 0.000 0.299 138 V C 0.523 176.582 176.094 -0.058 0.000 1.035 138 V CA 0.074 62.236 62.300 -0.230 0.000 0.889 138 V CB 1.409 33.029 31.823 -0.339 0.000 0.988 138 V HN 1.068 nan 8.190 nan 0.000 0.440 139 G N 3.758 112.483 108.800 -0.125 0.000 2.659 139 G HA2 0.667 4.627 3.960 0.000 0.000 0.296 139 G HA3 0.667 4.627 3.960 0.000 0.000 0.296 139 G C -1.435 173.446 174.900 -0.031 0.000 1.369 139 G CA -0.632 44.468 45.100 -0.000 0.000 0.937 139 G HN 0.399 nan 8.290 nan 0.000 0.485 140 I N 2.017 122.594 120.570 0.011 0.000 2.304 140 I HA 0.303 4.473 4.170 0.000 0.000 0.291 140 I C -0.860 175.267 176.117 0.015 0.000 1.018 140 I CA -0.793 60.522 61.300 0.024 0.000 1.260 140 I CB 1.076 39.098 38.000 0.037 0.000 1.390 140 I HN 0.279 nan 8.210 nan 0.000 0.475 141 D N 6.021 126.431 120.400 0.016 0.000 2.192 141 D HA 0.500 5.140 4.640 0.000 0.000 0.246 141 D C -0.400 175.795 176.300 -0.175 0.000 1.042 141 D CA -0.228 53.753 54.000 -0.032 0.000 0.847 141 D CB 2.788 43.639 40.800 0.086 0.000 1.186 141 D HN 0.090 nan 8.370 nan 0.000 0.461 142 V N 3.397 123.156 119.914 -0.259 0.000 2.398 142 V HA 0.223 4.343 4.120 0.000 0.000 0.282 142 V C 0.100 175.926 176.094 -0.447 0.000 1.014 142 V CA -0.959 61.141 62.300 -0.334 0.000 0.838 142 V CB 0.933 32.659 31.823 -0.162 0.000 1.018 142 V HN 0.564 nan 8.190 nan 0.000 0.432 143 N N 1.789 119.999 118.700 -0.818 0.000 2.681 143 N HA -0.193 4.547 4.740 0.000 0.000 0.250 143 N C 0.037 175.332 175.510 -0.358 0.000 1.133 143 N CA 1.637 54.320 53.050 -0.611 0.000 0.732 143 N CB -0.562 37.786 38.487 -0.232 0.000 1.107 143 N HN 0.863 nan 8.380 nan 0.000 0.559 144 S N -1.393 114.071 115.700 -0.394 0.000 2.579 144 S HA 0.346 4.816 4.470 0.000 0.000 0.290 144 S C 0.496 175.128 174.600 0.052 0.000 1.123 144 S CA -0.224 57.952 58.200 -0.040 0.000 0.894 144 S CB 1.103 64.278 63.200 -0.041 0.000 1.095 144 S HN 0.250 nan 8.310 nan 0.000 0.450 145 V N 0.302 120.247 119.914 0.051 0.000 3.573 145 V HA 0.354 4.474 4.120 0.000 0.000 0.270 145 V C 0.640 176.731 176.094 -0.004 0.000 1.221 145 V CA 0.772 63.057 62.300 -0.024 0.000 1.163 145 V CB -0.416 31.241 31.823 -0.277 0.000 0.847 145 V HN 0.769 nan 8.190 nan 0.000 0.468 146 D N 2.286 122.709 120.400 0.038 0.000 2.517 146 D HA 0.194 4.834 4.640 0.000 0.000 0.220 146 D C 0.302 176.633 176.300 0.052 0.000 1.158 146 D CA 0.249 54.305 54.000 0.094 0.000 0.992 146 D CB 0.387 41.252 40.800 0.108 0.000 1.058 146 D HN 0.472 nan 8.370 nan 0.000 0.516 147 S N 1.173 116.910 115.700 0.062 0.000 2.553 147 S HA -0.064 4.406 4.470 0.000 0.000 0.293 147 S C 1.797 176.411 174.600 0.024 0.000 1.296 147 S CA -0.583 57.644 58.200 0.046 0.000 1.046 147 S CB 1.456 64.701 63.200 0.075 0.000 0.810 147 S HN 0.331 nan 8.310 nan 0.000 0.505 148 V N 1.983 121.904 119.914 0.011 0.000 2.788 148 V HA 0.133 4.253 4.120 0.000 0.000 0.251 148 V C 0.857 176.959 176.094 0.014 0.000 1.068 148 V CA 1.350 63.653 62.300 0.005 0.000 1.090 148 V CB -0.548 31.272 31.823 -0.005 0.000 0.710 148 V HN 0.828 nan 8.190 nan 0.000 0.467 149 K N 0.218 120.632 120.400 0.023 0.000 2.589 149 K HA 0.413 4.733 4.320 0.000 0.000 0.265 149 K C -1.100 175.525 176.600 0.041 0.000 0.935 149 K CA -0.158 56.145 56.287 0.027 0.000 0.850 149 K CB 2.210 34.726 32.500 0.027 0.000 1.372 149 K HN 0.180 nan 8.250 nan 0.000 0.420 150 T N -0.973 113.608 114.554 0.046 0.000 2.883 150 T HA 0.654 5.004 4.350 0.000 0.000 0.296 150 T C -1.406 173.344 174.700 0.083 0.000 1.117 150 T CA -0.754 61.394 62.100 0.081 0.000 1.006 150 T CB 1.772 70.688 68.868 0.081 0.000 1.191 150 T HN 0.371 nan 8.240 nan 0.000 0.508 151 V N 2.017 122.006 119.914 0.124 0.000 2.623 151 V HA 0.621 4.741 4.120 0.000 0.000 0.304 151 V C -2.895 173.325 176.094 0.210 0.000 1.054 151 V CA -2.382 59.996 62.300 0.130 0.000 0.882 151 V CB 1.948 33.832 31.823 0.103 0.000 1.002 151 V HN 0.881 nan 8.190 nan 0.000 0.424 152 P HA 0.107 nan 4.420 nan 0.000 0.263 152 P C -1.413 176.102 177.300 0.360 0.000 1.175 152 P CA 0.691 63.938 63.100 0.244 0.000 0.761 152 P CB 0.194 31.989 31.700 0.158 0.000 0.794 153 W N 3.242 124.631 121.300 0.147 0.000 3.003 153 W HA 0.540 5.200 4.660 0.000 0.000 0.362 153 W C -1.665 174.934 176.519 0.133 0.000 1.213 153 W CA -0.403 57.029 57.345 0.146 0.000 1.157 153 W CB 1.323 30.890 29.460 0.180 0.000 1.493 153 W HN 0.249 nan 8.180 nan 0.000 0.589 154 N N 1.312 119.565 118.700 -0.744 0.000 2.478 154 N HA 0.324 5.064 4.740 0.000 0.000 0.291 154 N C -2.107 172.674 175.510 -1.215 0.000 1.090 154 N CA -0.320 52.330 53.050 -0.666 0.000 0.911 154 N CB 2.164 40.446 38.487 -0.342 0.000 1.546 154 N HN 0.300 nan 8.380 nan 0.000 0.500 155 S N 2.968 118.165 115.700 -0.838 0.000 2.411 155 S HA 0.360 4.830 4.470 0.000 0.000 0.294 155 S C -0.590 173.838 174.600 -0.287 0.000 1.115 155 S CA -0.529 57.277 58.200 -0.657 0.000 1.071 155 S CB -0.140 62.936 63.200 -0.207 0.000 0.967 155 S HN 0.379 nan 8.310 nan 0.000 0.488 156 V N 5.686 125.463 119.914 -0.228 0.000 2.389 156 V HA 0.246 4.366 4.120 0.000 0.000 0.264 156 V C 0.844 176.910 176.094 -0.048 0.000 1.049 156 V CA -0.535 61.696 62.300 -0.115 0.000 0.932 156 V CB 0.954 32.719 31.823 -0.096 0.000 1.011 156 V HN 0.915 nan 8.190 nan 0.000 0.475 157 S N 4.528 120.209 115.700 -0.032 0.000 2.544 157 S HA 0.354 4.824 4.470 0.000 0.000 0.290 157 S C 1.401 175.998 174.600 -0.006 0.000 1.276 157 S CA 0.784 58.978 58.200 -0.009 0.000 1.075 157 S CB -0.063 63.133 63.200 -0.007 0.000 0.849 157 S HN 1.843 nan 8.310 nan 0.000 0.494 158 G N 2.799 111.602 108.800 0.004 0.000 2.179 158 G HA2 -0.128 3.832 3.960 0.000 0.000 0.260 158 G HA3 -0.128 3.832 3.960 0.000 0.000 0.260 158 G C 0.183 175.081 174.900 -0.004 0.000 0.977 158 G CA 0.137 45.239 45.100 0.002 0.000 0.641 158 G HN 1.427 nan 8.290 nan 0.000 0.533 159 A N -0.163 122.652 122.820 -0.007 0.000 2.310 159 A HA 0.761 5.081 4.320 0.000 0.000 0.299 159 A C 0.329 177.882 177.584 -0.052 0.000 1.147 159 A CA -0.104 51.918 52.037 -0.026 0.000 0.818 159 A CB 1.484 20.466 19.000 -0.031 0.000 1.096 159 A HN 1.073 nan 8.150 nan 0.000 0.495 160 V N 3.297 123.167 119.914 -0.072 0.000 2.432 160 V HA 0.298 4.419 4.120 0.000 0.000 0.271 160 V C -0.060 175.909 176.094 -0.209 0.000 1.046 160 V CA -0.206 62.017 62.300 -0.128 0.000 0.945 160 V CB 1.092 32.871 31.823 -0.073 0.000 0.992 160 V HN 0.589 nan 8.190 nan 0.000 0.471 161 V N 5.959 125.599 119.914 -0.457 0.000 2.417 161 V HA 0.421 4.541 4.120 0.000 0.000 0.291 161 V C 0.143 175.951 176.094 -0.477 0.000 1.024 161 V CA -0.993 60.995 62.300 -0.520 0.000 0.861 161 V CB 1.621 32.920 31.823 -0.873 0.000 0.985 161 V HN 0.795 nan 8.190 nan 0.000 0.436 162 K N 3.031 123.289 120.400 -0.237 0.000 2.118 162 K HA 0.815 5.136 4.320 0.000 0.000 0.267 162 K C -1.193 175.288 176.600 -0.198 0.000 0.991 162 K CA -0.563 55.617 56.287 -0.178 0.000 0.916 162 K CB 2.025 34.464 32.500 -0.102 0.000 1.041 162 K HN 0.468 nan 8.250 nan 0.000 0.455 163 V N 1.318 121.046 119.914 -0.310 0.000 2.808 163 V HA 0.331 4.451 4.120 0.000 0.000 0.308 163 V C -0.814 174.988 176.094 -0.487 0.000 1.099 163 V CA -0.914 61.148 62.300 -0.398 0.000 0.920 163 V CB 2.276 33.737 31.823 -0.603 0.000 1.014 163 V HN 0.794 nan 8.190 nan 0.000 0.425 164 T N 3.224 117.617 114.554 -0.268 0.000 2.841 164 T HA 0.684 5.034 4.350 0.000 0.000 0.285 164 T C -0.726 173.915 174.700 -0.098 0.000 0.991 164 T CA -0.453 61.534 62.100 -0.188 0.000 0.966 164 T CB 1.782 70.591 68.868 -0.099 0.000 0.962 164 T HN 0.421 nan 8.240 nan 0.000 0.438 165 V N 4.613 124.499 119.914 -0.047 0.000 2.540 165 V HA 0.601 4.721 4.120 0.000 0.000 0.302 165 V C -0.485 175.694 176.094 0.142 0.000 1.035 165 V CA -0.822 61.545 62.300 0.111 0.000 0.873 165 V CB 1.792 33.776 31.823 0.268 0.000 0.992 165 V HN 0.801 nan 8.190 nan 0.000 0.428 166 I N 4.469 125.094 120.570 0.091 0.000 2.466 166 I HA 0.413 4.583 4.170 0.000 0.000 0.289 166 I C -1.581 174.481 176.117 -0.091 0.000 1.026 166 I CA -0.724 60.568 61.300 -0.013 0.000 1.078 166 I CB 1.993 39.968 38.000 -0.040 0.000 1.249 166 I HN 0.629 nan 8.210 nan 0.000 0.429 167 Y N 5.555 125.532 120.300 -0.538 0.000 2.328 167 Y HA 0.371 4.921 4.550 0.000 0.000 0.333 167 Y C -0.730 174.933 175.900 -0.395 0.000 0.958 167 Y CA -1.134 56.597 58.100 -0.615 0.000 1.167 167 Y CB 1.339 39.013 38.460 -1.309 0.000 1.151 167 Y HN 0.531 nan 8.280 nan 0.000 0.470 168 D N 3.413 123.370 120.400 -0.739 0.000 2.412 168 D HA 0.163 4.803 4.640 0.000 0.000 0.224 168 D C 0.991 176.856 176.300 -0.726 0.000 1.093 168 D CA 0.251 53.923 54.000 -0.546 0.000 0.850 168 D CB 1.187 41.796 40.800 -0.318 0.000 1.046 168 D HN 0.573 nan 8.370 nan 0.000 0.507 169 S N 2.355 117.731 115.700 -0.540 0.000 2.372 169 S HA -0.262 4.208 4.470 0.000 0.000 0.227 169 S C 1.855 176.323 174.600 -0.220 0.000 1.044 169 S CA 1.512 59.509 58.200 -0.339 0.000 1.050 169 S CB -0.496 62.665 63.200 -0.066 0.000 0.901 169 S HN 0.376 nan 8.310 nan 0.000 0.447 170 S N 1.633 117.233 115.700 -0.166 0.000 2.374 170 S HA -0.098 4.372 4.470 0.000 0.000 0.227 170 S C 2.135 176.666 174.600 -0.116 0.000 1.037 170 S CA 1.843 59.977 58.200 -0.110 0.000 1.024 170 S CB -0.853 62.295 63.200 -0.088 0.000 0.861 170 S HN 0.978 nan 8.310 nan 0.000 0.456 171 T N -1.553 112.904 114.554 -0.162 0.000 3.069 171 T HA 0.287 4.637 4.350 0.000 0.000 0.252 171 T C 0.356 174.971 174.700 -0.142 0.000 1.053 171 T CA -0.145 61.878 62.100 -0.128 0.000 0.964 171 T CB -0.310 68.489 68.868 -0.116 0.000 1.005 171 T HN 0.340 nan 8.240 nan 0.000 0.532 172 K N 1.348 121.601 120.400 -0.246 0.000 3.035 172 K HA -0.130 4.190 4.320 0.000 0.000 0.262 172 K C -0.754 175.802 176.600 -0.073 0.000 1.024 172 K CA 0.707 56.884 56.287 -0.183 0.000 0.748 172 K CB -2.467 30.050 32.500 0.028 0.000 1.247 172 K HN 0.463 nan 8.250 nan 0.000 0.482 173 T N 1.297 115.707 114.554 -0.240 0.000 2.749 173 T HA 0.439 4.789 4.350 0.000 0.000 0.287 173 T C -0.356 174.348 174.700 0.007 0.000 0.970 173 T CA -0.733 61.329 62.100 -0.064 0.000 0.980 173 T CB 1.228 70.047 68.868 -0.081 0.000 0.924 173 T HN 0.215 nan 8.240 nan 0.000 0.456 174 L N 4.601 125.954 121.223 0.216 0.000 2.265 174 L HA 0.630 4.970 4.340 0.000 0.000 0.289 174 L C 0.026 176.981 176.870 0.143 0.000 1.033 174 L CA -0.068 54.940 54.840 0.280 0.000 0.814 174 L CB 0.836 43.079 42.059 0.307 0.000 1.203 174 L HN 0.682 nan 8.230 nan 0.000 0.423 175 S N 4.190 119.950 115.700 0.101 0.000 2.513 175 S HA 0.882 5.352 4.470 0.000 0.000 0.299 175 S C -0.781 173.871 174.600 0.086 0.000 1.087 175 S CA -0.730 57.513 58.200 0.071 0.000 1.012 175 S CB 1.857 65.076 63.200 0.030 0.000 1.044 175 S HN 0.399 nan 8.310 nan 0.000 0.485 176 V N 1.500 121.460 119.914 0.078 0.000 2.680 176 V HA 0.877 4.997 4.120 0.000 0.000 0.309 176 V C -0.113 176.012 176.094 0.052 0.000 1.052 176 V CA -0.637 61.711 62.300 0.080 0.000 0.908 176 V CB 1.722 33.605 31.823 0.099 0.000 1.001 176 V HN 1.252 nan 8.190 nan 0.000 0.431 177 A N 3.984 126.826 122.820 0.037 0.000 2.410 177 A HA 0.769 5.089 4.320 0.000 0.000 0.289 177 A C -0.988 176.611 177.584 0.026 0.000 1.200 177 A CA -0.439 51.615 52.037 0.028 0.000 0.751 177 A CB 1.264 20.269 19.000 0.009 0.000 1.161 177 A HN 0.640 nan 8.150 nan 0.000 0.459 178 V N 2.715 122.666 119.914 0.061 0.000 2.350 178 V HA 0.352 4.472 4.120 0.000 0.000 0.276 178 V C 0.302 176.460 176.094 0.106 0.000 1.028 178 V CA -0.185 62.163 62.300 0.081 0.000 0.860 178 V CB 1.349 33.221 31.823 0.082 0.000 0.990 178 V HN 0.823 nan 8.190 nan 0.000 0.453 179 T N 5.672 120.259 114.554 0.056 0.000 2.794 179 T HA 0.253 4.603 4.350 0.000 0.000 0.304 179 T C 0.462 175.214 174.700 0.088 0.000 0.973 179 T CA -0.355 61.781 62.100 0.060 0.000 0.972 179 T CB -0.281 68.591 68.868 0.006 0.000 0.952 179 T HN 0.603 nan 8.240 nan 0.000 0.509 180 N N 2.343 121.141 118.700 0.162 0.000 2.288 180 N HA -0.002 4.738 4.740 0.000 0.000 0.237 180 N C 1.157 176.702 175.510 0.059 0.000 1.311 180 N CA -0.259 52.889 53.050 0.164 0.000 0.909 180 N CB 0.632 39.226 38.487 0.179 0.000 1.167 180 N HN 0.528 nan 8.380 nan 0.000 0.476 181 D N 0.035 120.451 120.400 0.026 0.000 2.117 181 D HA -0.116 4.524 4.640 0.000 0.000 0.198 181 D C 1.458 177.760 176.300 0.003 0.000 0.982 181 D CA 1.153 55.152 54.000 -0.001 0.000 0.828 181 D CB -0.142 40.647 40.800 -0.018 0.000 0.967 181 D HN 0.707 nan 8.370 nan 0.000 0.464 182 N N -1.534 117.170 118.700 0.006 0.000 2.520 182 N HA -0.056 4.684 4.740 0.000 0.000 0.185 182 N C 1.399 176.918 175.510 0.015 0.000 1.068 182 N CA 0.936 53.990 53.050 0.007 0.000 0.911 182 N CB 0.260 38.750 38.487 0.005 0.000 0.961 182 N HN 0.249 nan 8.380 nan 0.000 0.446 183 G N 0.208 109.023 108.800 0.024 0.000 2.307 183 G HA2 -0.241 3.719 3.960 0.000 0.000 0.210 183 G HA3 -0.241 3.719 3.960 0.000 0.000 0.210 183 G C -0.541 174.382 174.900 0.039 0.000 1.005 183 G CA 0.049 45.164 45.100 0.025 0.000 0.634 183 G HN 0.452 nan 8.290 nan 0.000 0.496 184 D N 1.417 121.847 120.400 0.050 0.000 2.423 184 D HA 0.501 5.141 4.640 0.000 0.000 0.238 184 D C 1.180 177.536 176.300 0.093 0.000 1.142 184 D CA 0.695 54.735 54.000 0.066 0.000 0.884 184 D CB 0.833 41.676 40.800 0.072 0.000 1.199 184 D HN 0.778 nan 8.370 nan 0.000 0.438 185 I N -2.206 118.418 120.570 0.090 0.000 2.750 185 I HA 0.640 4.810 4.170 0.000 0.000 0.308 185 I C -0.354 175.840 176.117 0.128 0.000 1.016 185 I CA -0.737 60.624 61.300 0.102 0.000 1.098 185 I CB 2.109 40.148 38.000 0.066 0.000 1.279 185 I HN 0.028 nan 8.210 nan 0.000 0.454 186 T N 1.808 116.447 114.554 0.141 0.000 2.921 186 T HA 0.582 4.932 4.350 0.000 0.000 0.297 186 T C -0.326 174.429 174.700 0.092 0.000 1.013 186 T CA -0.635 61.552 62.100 0.146 0.000 0.990 186 T CB 1.810 70.816 68.868 0.231 0.000 1.023 186 T HN 0.921 nan 8.240 nan 0.000 0.447 187 T N 0.314 114.914 114.554 0.076 0.000 2.924 187 T HA 0.871 5.221 4.350 0.000 0.000 0.291 187 T C -0.719 174.011 174.700 0.049 0.000 1.045 187 T CA -0.948 61.185 62.100 0.054 0.000 1.015 187 T CB 1.747 70.641 68.868 0.044 0.000 1.103 187 T HN 0.686 nan 8.240 nan 0.000 0.496 188 I N 0.622 121.217 120.570 0.041 0.000 2.685 188 I HA 0.631 4.801 4.170 0.000 0.000 0.289 188 I C -1.645 174.498 176.117 0.043 0.000 1.292 188 I CA -0.685 60.638 61.300 0.038 0.000 1.050 188 I CB 1.378 39.394 38.000 0.026 0.000 1.301 188 I HN 1.171 nan 8.210 nan 0.000 0.425 189 A N 5.576 128.421 122.820 0.041 0.000 2.435 189 A HA 0.906 5.226 4.320 0.000 0.000 0.304 189 A C -1.330 176.281 177.584 0.045 0.000 1.064 189 A CA -0.446 51.618 52.037 0.046 0.000 0.727 189 A CB 2.011 21.031 19.000 0.033 0.000 1.284 189 A HN 0.610 nan 8.150 nan 0.000 0.415 190 Q N 0.713 120.548 119.800 0.059 0.000 2.353 190 Q HA 0.504 4.844 4.340 0.000 0.000 0.275 190 Q C -2.074 173.969 176.000 0.072 0.000 1.029 190 Q CA -0.422 55.413 55.803 0.054 0.000 0.848 190 Q CB 2.069 30.837 28.738 0.051 0.000 1.390 190 Q HN 0.682 nan 8.270 nan 0.000 0.401 191 V N 3.931 123.878 119.914 0.055 0.000 2.405 191 V HA 0.448 4.568 4.120 0.000 0.000 0.264 191 V C -0.571 175.574 176.094 0.084 0.000 1.048 191 V CA -0.194 62.146 62.300 0.066 0.000 0.966 191 V CB 0.925 32.766 31.823 0.030 0.000 1.015 191 V HN 0.607 nan 8.190 nan 0.000 0.477 192 V N 4.369 124.375 119.914 0.153 0.000 2.487 192 V HA 0.359 4.479 4.120 0.000 0.000 0.298 192 V C -0.044 176.149 176.094 0.166 0.000 1.028 192 V CA -0.790 61.581 62.300 0.119 0.000 0.860 192 V CB 2.019 33.888 31.823 0.076 0.000 0.991 192 V HN 0.756 nan 8.190 nan 0.000 0.427 193 D N 4.337 124.788 120.400 0.086 0.000 2.483 193 D HA 0.231 4.871 4.640 0.000 0.000 0.220 193 D C 1.180 177.509 176.300 0.048 0.000 1.173 193 D CA 0.009 54.054 54.000 0.076 0.000 0.964 193 D CB 0.918 41.725 40.800 0.011 0.000 1.046 193 D HN 0.493 nan 8.370 nan 0.000 0.517 194 L N 2.669 123.946 121.223 0.090 0.000 2.042 194 L HA -0.163 4.177 4.340 0.000 0.000 0.210 194 L C 2.395 179.294 176.870 0.048 0.000 1.076 194 L CA 0.986 55.852 54.840 0.043 0.000 0.749 194 L CB -0.292 41.777 42.059 0.017 0.000 0.893 194 L HN 0.302 nan 8.230 nan 0.000 0.432 195 K N 0.312 120.668 120.400 -0.072 0.000 2.515 195 K HA -0.089 4.231 4.320 0.000 0.000 0.196 195 K C 1.527 177.888 176.600 -0.399 0.000 1.038 195 K CA 0.937 56.923 56.287 -0.501 0.000 0.967 195 K CB 0.138 32.241 32.500 -0.662 0.000 0.780 195 K HN 0.303 nan 8.250 nan 0.000 0.483 196 A N -0.228 122.499 122.820 -0.156 0.000 2.382 196 A HA 0.153 4.473 4.320 0.000 0.000 0.228 196 A C 1.087 178.661 177.584 -0.018 0.000 1.217 196 A CA -0.159 51.816 52.037 -0.102 0.000 0.923 196 A CB 0.408 19.355 19.000 -0.088 0.000 0.979 196 A HN 0.029 nan 8.150 nan 0.000 0.515 197 K N -0.606 119.810 120.400 0.026 0.000 2.402 197 K HA 0.477 4.797 4.320 0.000 0.000 0.203 197 K C -0.307 176.405 176.600 0.186 0.000 1.077 197 K CA 0.344 56.671 56.287 0.066 0.000 1.051 197 K CB 0.684 33.193 32.500 0.015 0.000 0.907 197 K HN 0.398 nan 8.250 nan 0.000 0.554 198 L N 1.800 123.145 121.223 0.204 0.000 2.376 198 L HA 0.448 4.788 4.340 0.000 0.000 0.258 198 L C -2.510 174.614 176.870 0.424 0.000 1.013 198 L CA -2.118 52.866 54.840 0.240 0.000 0.822 198 L CB 2.760 44.888 42.059 0.116 0.000 1.388 198 L HN -0.182 nan 8.230 nan 0.000 0.413 199 P HA 0.100 nan 4.420 nan 0.000 0.277 199 P C 0.153 177.428 177.300 -0.042 0.000 1.271 199 P CA -0.296 62.972 63.100 0.280 0.000 0.795 199 P CB 1.138 32.890 31.700 0.087 0.000 1.101 200 E N 0.143 119.935 120.200 -0.681 0.000 2.065 200 E HA -0.190 4.160 4.350 0.000 0.000 0.201 200 E C 0.278 176.428 176.600 -0.750 0.000 1.016 200 E CA 1.317 56.778 56.400 -1.565 0.000 0.818 200 E CB 0.114 29.148 29.700 -1.110 0.000 0.749 200 E HN 0.364 nan 8.360 nan 0.000 0.453 201 R N 0.211 120.480 120.500 -0.384 0.000 2.445 201 R HA 0.340 4.680 4.340 0.000 0.000 0.308 201 R C -0.190 176.015 176.300 -0.159 0.000 0.961 201 R CA -0.414 55.559 56.100 -0.211 0.000 0.862 201 R CB 2.094 32.299 30.300 -0.157 0.000 1.144 201 R HN -0.011 nan 8.270 nan 0.000 0.447 202 V N -1.323 118.513 119.914 -0.130 0.000 3.156 202 V HA 0.647 4.767 4.120 0.000 0.000 0.311 202 V C -0.721 175.258 176.094 -0.191 0.000 1.208 202 V CA -1.162 61.015 62.300 -0.205 0.000 1.063 202 V CB 2.437 34.061 31.823 -0.332 0.000 1.098 202 V HN 0.606 nan 8.190 nan 0.000 0.452 203 K N 0.727 120.937 120.400 -0.316 0.000 2.397 203 K HA 0.640 4.960 4.320 0.000 0.000 0.253 203 K C -1.916 174.384 176.600 -0.500 0.000 0.932 203 K CA -0.288 55.850 56.287 -0.249 0.000 0.795 203 K CB 2.174 34.539 32.500 -0.226 0.000 1.159 203 K HN 0.591 nan 8.250 nan 0.000 0.424 204 F N 0.421 120.199 119.950 -0.287 0.000 2.425 204 F HA 0.646 5.173 4.527 0.000 0.000 0.331 204 F C 1.027 176.517 175.800 -0.517 0.000 1.085 204 F CA -0.026 57.730 58.000 -0.407 0.000 1.028 204 F CB 2.019 41.006 39.000 -0.022 0.000 1.177 204 F HN 0.674 nan 8.300 nan 0.000 0.487 205 G N 0.929 109.179 108.800 -0.917 0.000 2.428 205 G HA2 0.565 4.525 3.960 0.000 0.000 0.304 205 G HA3 0.565 4.525 3.960 0.000 0.000 0.304 205 G C -2.261 172.032 174.900 -1.012 0.000 1.303 205 G CA -0.757 43.759 45.100 -0.973 0.000 0.825 205 G HN 0.249 nan 8.290 nan 0.000 0.484 206 F N -0.029 119.882 119.950 -0.065 0.000 2.577 206 F HA 0.858 5.385 4.527 0.000 0.000 0.318 206 F C 0.479 176.316 175.800 0.062 0.000 1.065 206 F CA -0.857 57.149 58.000 0.010 0.000 0.929 206 F CB 2.668 41.512 39.000 -0.260 0.000 1.237 206 F HN 0.520 nan 8.300 nan 0.000 0.468 207 S N 1.010 116.755 115.700 0.074 0.000 2.536 207 S HA 0.932 5.402 4.470 0.000 0.000 0.271 207 S C -1.404 173.052 174.600 -0.239 0.000 1.134 207 S CA -0.254 57.830 58.200 -0.194 0.000 0.897 207 S CB 1.412 64.266 63.200 -0.576 0.000 1.094 207 S HN 1.080 nan 8.310 nan 0.000 0.473 208 A N 1.995 124.631 122.820 -0.307 0.000 2.593 208 A HA 0.989 5.309 4.320 0.000 0.000 0.290 208 A C -0.592 176.726 177.584 -0.442 0.000 1.126 208 A CA -0.295 51.442 52.037 -0.500 0.000 0.695 208 A CB 1.417 19.960 19.000 -0.762 0.000 1.290 208 A HN 1.788 nan 8.150 nan 0.000 0.414 209 S N -1.272 114.141 115.700 -0.478 0.000 2.661 209 S HA 0.917 5.387 4.470 0.000 0.000 0.268 209 S C -0.228 174.291 174.600 -0.136 0.000 1.162 209 S CA -0.174 57.874 58.200 -0.253 0.000 0.817 209 S CB 0.975 64.053 63.200 -0.203 0.000 1.141 209 S HN 2.377 nan 8.310 nan 0.000 0.477 210 G N -0.165 108.586 108.800 -0.082 0.000 2.727 210 G HA2 0.772 4.732 3.960 0.000 0.000 0.289 210 G HA3 0.772 4.732 3.960 0.000 0.000 0.289 210 G C -0.555 174.306 174.900 -0.065 0.000 1.418 210 G CA -0.083 44.991 45.100 -0.043 0.000 0.818 210 G HN 1.555 nan 8.290 nan 0.000 0.486 211 S N -1.421 114.241 115.700 -0.063 0.000 3.137 211 S HA 0.525 4.995 4.470 0.000 0.000 0.292 211 S C 1.301 175.886 174.600 -0.025 0.000 1.041 211 S CA -0.479 57.688 58.200 -0.056 0.000 0.956 211 S CB 0.509 63.657 63.200 -0.087 0.000 1.360 211 S HN 0.531 nan 8.310 nan 0.000 0.690 212 L N 0.319 121.542 121.223 0.000 0.000 2.023 212 L HA 0.193 4.533 4.340 0.000 0.000 0.205 212 L C 2.242 179.187 176.870 0.125 0.000 1.073 212 L CA 2.007 56.873 54.840 0.043 0.000 0.745 212 L CB -0.971 41.111 42.059 0.039 0.000 0.900 212 L HN 0.918 nan 8.230 nan 0.000 0.435 213 G N -1.515 107.359 108.800 0.123 0.000 2.656 213 G HA2 0.049 4.009 3.960 0.000 0.000 0.211 213 G HA3 0.049 4.009 3.960 0.000 0.000 0.211 213 G C 0.738 175.792 174.900 0.256 0.000 1.137 213 G CA 0.431 45.668 45.100 0.229 0.000 0.802 213 G HN 0.448 nan 8.290 nan 0.000 0.527 214 G N 0.592 109.443 108.800 0.085 0.000 2.356 214 G HA2 0.582 4.542 3.960 0.000 0.000 0.300 214 G HA3 0.582 4.542 3.960 0.000 0.000 0.300 214 G C -0.401 174.517 174.900 0.030 0.000 1.107 214 G CA -0.518 44.608 45.100 0.043 0.000 0.960 214 G HN 0.301 nan 8.290 nan 0.000 0.418 215 R N 1.477 122.011 120.500 0.056 0.000 2.680 215 R HA 0.572 4.912 4.340 0.000 0.000 0.269 215 R C -0.879 175.414 176.300 -0.011 0.000 1.026 215 R CA -0.896 55.189 56.100 -0.024 0.000 0.889 215 R CB 2.320 32.474 30.300 -0.243 0.000 1.241 215 R HN 0.792 nan 8.270 nan 0.000 0.463 216 Q N 1.093 120.857 119.800 -0.060 0.000 2.776 216 Q HA 0.380 4.720 4.340 0.000 0.000 0.289 216 Q C -1.367 174.454 176.000 -0.300 0.000 0.912 216 Q CA -0.955 54.748 55.803 -0.166 0.000 0.789 216 Q CB 1.075 29.691 28.738 -0.203 0.000 1.498 216 Q HN 0.500 nan 8.270 nan 0.000 0.408 217 I N 2.209 122.637 120.570 -0.236 0.000 2.452 217 I HA 0.200 4.370 4.170 0.000 0.000 0.287 217 I C -0.715 175.240 176.117 -0.270 0.000 1.079 217 I CA -0.209 60.991 61.300 -0.167 0.000 1.387 217 I CB 0.148 38.108 38.000 -0.066 0.000 1.404 217 I HN 0.503 nan 8.210 nan 0.000 0.522 218 H N 6.790 125.861 119.070 0.002 0.000 2.595 218 H HA 0.583 5.139 4.556 0.000 0.000 0.313 218 H C -0.817 174.503 175.328 -0.014 0.000 1.023 218 H CA -0.459 55.586 56.048 -0.006 0.000 1.218 218 H CB 1.004 30.738 29.762 -0.047 0.000 1.403 218 H HN 0.395 nan 8.280 nan 0.000 0.477 219 L N 4.019 125.305 121.223 0.105 0.000 2.362 219 L HA 0.432 4.772 4.340 0.000 0.000 0.275 219 L C -0.669 176.213 176.870 0.020 0.000 0.998 219 L CA -0.937 53.938 54.840 0.058 0.000 0.820 219 L CB 1.926 44.026 42.059 0.068 0.000 1.270 219 L HN 0.518 nan 8.230 nan 0.000 0.415 220 I N 3.086 123.614 120.570 -0.070 0.000 2.307 220 I HA 0.304 4.474 4.170 0.000 0.000 0.289 220 I C 0.943 177.131 176.117 0.118 0.000 1.021 220 I CA -0.023 61.179 61.300 -0.165 0.000 1.224 220 I CB 1.331 39.043 38.000 -0.481 0.000 1.376 220 I HN 0.711 nan 8.210 nan 0.000 0.470 221 R N 3.169 123.781 120.500 0.187 0.000 2.128 221 R HA 0.113 4.453 4.340 0.000 0.000 0.211 221 R C 0.307 176.826 176.300 0.366 0.000 1.067 221 R CA 0.491 56.750 56.100 0.265 0.000 1.010 221 R CB 0.265 30.652 30.300 0.145 0.000 0.922 221 R HN 0.753 nan 8.270 nan 0.000 0.457 222 S N -1.574 114.365 115.700 0.398 0.000 2.565 222 S HA 0.481 4.951 4.470 0.000 0.000 0.269 222 S C -2.126 172.868 174.600 0.658 0.000 1.153 222 S CA -1.019 57.430 58.200 0.414 0.000 0.835 222 S CB 1.987 65.331 63.200 0.241 0.000 1.122 222 S HN 0.274 nan 8.310 nan 0.000 0.462 223 W N 2.462 124.046 121.300 0.474 0.000 3.651 223 W HA 0.605 5.265 4.660 0.000 0.000 0.322 223 W C -1.359 175.454 176.519 0.489 0.000 1.132 223 W CA -0.410 57.291 57.345 0.595 0.000 1.277 223 W CB 1.325 31.293 29.460 0.846 0.000 1.249 223 W HN 1.135 nan 8.180 nan 0.000 0.448 224 S N 4.564 120.446 115.700 0.302 0.000 2.501 224 S HA 0.886 5.356 4.470 0.000 0.000 0.301 224 S C -1.367 172.997 174.600 -0.393 0.000 1.096 224 S CA -0.526 57.596 58.200 -0.130 0.000 1.063 224 S CB 2.576 65.745 63.200 -0.051 0.000 1.042 224 S HN 0.552 nan 8.310 nan 0.000 0.494 225 F N 0.639 119.939 119.950 -1.083 0.000 2.608 225 F HA 0.666 5.193 4.527 0.000 0.000 0.309 225 F C -1.272 174.025 175.800 -0.839 0.000 1.103 225 F CA -0.077 57.260 58.000 -1.106 0.000 0.954 225 F CB 2.169 40.004 39.000 -1.943 0.000 1.267 225 F HN 0.752 nan 8.300 nan 0.000 0.444 226 T N 3.221 117.349 114.554 -0.709 0.000 3.172 226 T HA 0.554 4.904 4.350 0.000 0.000 0.320 226 T C -1.448 173.025 174.700 -0.378 0.000 1.085 226 T CA -0.828 61.068 62.100 -0.340 0.000 1.052 226 T CB 1.392 70.126 68.868 -0.223 0.000 1.107 226 T HN 0.701 nan 8.240 nan 0.000 0.458 227 S N 1.669 117.331 115.700 -0.064 0.000 2.548 227 S HA 0.894 5.364 4.470 0.000 0.000 0.286 227 S C -0.870 173.798 174.600 0.115 0.000 1.098 227 S CA -0.796 57.452 58.200 0.080 0.000 0.930 227 S CB 2.146 65.523 63.200 0.296 0.000 1.070 227 S HN 0.523 nan 8.310 nan 0.000 0.480 228 T N 2.677 117.304 114.554 0.122 0.000 2.928 228 T HA 0.524 4.874 4.350 0.000 0.000 0.296 228 T C -1.492 173.281 174.700 0.121 0.000 1.000 228 T CA -0.457 61.701 62.100 0.097 0.000 0.989 228 T CB 1.253 70.152 68.868 0.051 0.000 1.005 228 T HN 0.668 nan 8.240 nan 0.000 0.442 229 L N 4.600 125.896 121.223 0.121 0.000 2.298 229 L HA 0.610 4.950 4.340 0.000 0.000 0.284 229 L C -0.543 176.383 176.870 0.093 0.000 1.013 229 L CA -0.682 54.235 54.840 0.129 0.000 0.824 229 L CB 0.515 42.662 42.059 0.147 0.000 1.221 229 L HN 0.668 nan 8.230 nan 0.000 0.418 230 I N 4.932 125.552 120.570 0.083 0.000 2.598 230 I HA 0.132 4.302 4.170 0.000 0.000 0.284 230 I C 0.537 176.693 176.117 0.066 0.000 1.140 230 I CA 0.429 61.766 61.300 0.061 0.000 1.420 230 I CB 0.507 38.537 38.000 0.049 0.000 1.387 230 I HN 0.773 nan 8.210 nan 0.000 0.553 231 T N 1.204 115.790 114.554 0.055 0.000 2.926 231 T HA 0.611 4.961 4.350 0.000 0.000 0.289 231 T C 0.016 174.741 174.700 0.041 0.000 1.054 231 T CA -0.849 61.283 62.100 0.053 0.000 1.015 231 T CB 1.817 70.715 68.868 0.051 0.000 1.167 231 T HN 0.584 nan 8.240 nan 0.000 0.526 232 T N 0.000 114.578 114.554 0.040 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.032 0.000 1.349 232 T CB 0.000 68.888 68.868 0.033 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658