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 1v6k_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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 E N 0.981 121.204 120.200 0.037 0.000 2.046 2 E HA 0.544 4.894 4.350 0.000 0.000 0.279 2 E C -0.802 175.825 176.600 0.044 0.000 0.989 2 E CA -0.060 56.365 56.400 0.041 0.000 0.798 2 E CB 0.765 30.494 29.700 0.049 0.000 1.086 2 E HN 0.532 nan 8.360 nan 0.000 0.399 3 T N 3.287 117.860 114.554 0.032 0.000 2.823 3 T HA 0.377 4.727 4.350 0.000 0.000 0.279 3 T C -0.787 173.934 174.700 0.035 0.000 0.998 3 T CA -0.535 61.578 62.100 0.022 0.000 0.994 3 T CB 1.424 70.288 68.868 -0.007 0.000 0.960 3 T HN 0.197 nan 8.240 nan 0.000 0.448 4 V N 2.856 122.799 119.914 0.048 0.000 2.448 4 V HA 0.750 4.870 4.120 0.000 0.000 0.295 4 V C -0.147 175.955 176.094 0.014 0.000 1.025 4 V CA -0.540 61.814 62.300 0.090 0.000 0.859 4 V CB 1.716 33.651 31.823 0.187 0.000 0.988 4 V HN 0.891 nan 8.190 nan 0.000 0.431 5 S N 5.163 120.851 115.700 -0.019 0.000 2.540 5 S HA 0.926 5.396 4.470 0.000 0.000 0.275 5 S C -1.263 173.266 174.600 -0.118 0.000 1.123 5 S CA -0.494 57.609 58.200 -0.163 0.000 0.907 5 S CB 1.347 64.460 63.200 -0.145 0.000 1.081 5 S HN 0.830 nan 8.310 nan 0.000 0.476 6 F N 1.640 121.435 119.950 -0.258 0.000 2.693 6 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 6 F C -1.226 174.301 175.800 -0.454 0.000 1.129 6 F CA -1.066 56.680 58.000 -0.422 0.000 0.948 6 F CB 1.061 39.679 39.000 -0.635 0.000 1.315 6 F HN 0.546 nan 8.300 nan 0.000 0.447 7 N N 0.744 119.311 118.700 -0.221 0.000 2.336 7 N HA 0.664 5.404 4.740 0.000 0.000 0.290 7 N C -2.400 172.880 175.510 -0.383 0.000 1.058 7 N CA -0.422 52.514 53.050 -0.189 0.000 0.865 7 N CB 1.580 39.985 38.487 -0.138 0.000 1.581 7 N HN 0.601 nan 8.380 nan 0.000 0.480 8 F N 2.132 122.126 119.950 0.073 0.000 2.496 8 F HA 0.451 4.978 4.527 0.000 0.000 0.341 8 F C 0.888 176.569 175.800 -0.200 0.000 1.134 8 F CA -0.804 57.114 58.000 -0.136 0.000 0.968 8 F CB 1.739 40.592 39.000 -0.247 0.000 1.205 8 F HN 0.483 nan 8.300 nan 0.000 0.436 9 N N 1.146 119.825 118.700 -0.035 0.000 2.280 9 N HA 0.064 4.804 4.740 0.000 0.000 0.192 9 N C -0.494 174.957 175.510 -0.098 0.000 1.109 9 N CA 0.270 53.302 53.050 -0.030 0.000 0.855 9 N CB 0.644 39.130 38.487 -0.002 0.000 0.974 9 N HN 0.567 nan 8.380 nan 0.000 0.482 10 S N -0.881 114.653 115.700 -0.276 0.000 2.614 10 S HA 0.539 5.009 4.470 0.000 0.000 0.280 10 S C -1.288 173.070 174.600 -0.404 0.000 1.111 10 S CA -0.918 57.142 58.200 -0.234 0.000 0.847 10 S CB 0.591 63.777 63.200 -0.023 0.000 1.079 10 S HN -0.053 nan 8.310 nan 0.000 0.452 11 F N 1.188 121.219 119.950 0.134 0.000 2.594 11 F HA 0.894 5.421 4.527 -0.000 0.000 0.335 11 F C 0.654 176.516 175.800 0.103 0.000 1.058 11 F CA -0.374 57.690 58.000 0.107 0.000 0.981 11 F CB 2.185 41.227 39.000 0.071 0.000 1.289 11 F HN 0.937 nan 8.300 nan 0.000 0.490 12 S N -0.939 114.952 115.700 0.319 0.000 2.566 12 S HA 0.377 4.847 4.470 0.000 0.000 0.273 12 S C -1.343 173.347 174.600 0.149 0.000 1.157 12 S CA -1.183 57.123 58.200 0.176 0.000 0.938 12 S CB 1.285 64.563 63.200 0.131 0.000 1.087 12 S HN 0.692 nan 8.310 nan 0.000 0.474 13 E N 1.204 121.380 120.200 -0.039 0.000 2.376 13 E HA 0.472 4.822 4.350 0.000 0.000 0.266 13 E C 1.044 177.637 176.600 -0.012 0.000 1.009 13 E CA -0.133 56.139 56.400 -0.215 0.000 0.902 13 E CB 0.087 29.585 29.700 -0.336 0.000 0.972 13 E HN 1.604 nan 8.360 nan 0.000 0.439 14 G N 3.412 112.260 108.800 0.080 0.000 2.218 14 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 14 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 14 G C 0.076 175.051 174.900 0.125 0.000 0.994 14 G CA 0.009 45.160 45.100 0.085 0.000 0.637 14 G HN 0.735 nan 8.290 nan 0.000 0.505 15 N N 2.019 120.832 118.700 0.188 0.000 2.405 15 N HA 0.343 5.083 4.740 0.000 0.000 0.260 15 N C -0.112 175.471 175.510 0.123 0.000 1.152 15 N CA -1.025 52.122 53.050 0.163 0.000 0.948 15 N CB 1.265 39.878 38.487 0.210 0.000 1.111 15 N HN 0.118 nan 8.380 nan 0.000 0.485 16 P HA -0.178 nan 4.420 nan 0.000 0.219 16 P C 0.687 177.945 177.300 -0.069 0.000 1.146 16 P CA 0.923 64.026 63.100 0.006 0.000 0.808 16 P CB 0.098 31.797 31.700 -0.002 0.000 0.779 17 A N -0.669 122.120 122.820 -0.052 0.000 2.248 17 A HA 0.074 4.395 4.320 0.000 0.000 0.210 17 A C 1.229 178.645 177.584 -0.280 0.000 1.174 17 A CA 0.546 52.485 52.037 -0.163 0.000 0.750 17 A CB -0.914 18.124 19.000 0.063 0.000 0.780 17 A HN 0.239 nan 8.150 nan 0.000 0.478 18 I N -0.602 119.817 120.570 -0.252 0.000 2.607 18 I HA 0.170 4.340 4.170 0.000 0.000 0.290 18 I C -1.138 174.646 176.117 -0.556 0.000 1.129 18 I CA -0.637 60.400 61.300 -0.438 0.000 1.042 18 I CB 2.297 39.959 38.000 -0.564 0.000 1.242 18 I HN 0.095 nan 8.210 nan 0.000 0.421 19 N N 5.328 123.722 118.700 -0.510 0.000 2.434 19 N HA 0.481 5.221 4.740 0.000 0.000 0.272 19 N C -1.466 173.739 175.510 -0.509 0.000 1.040 19 N CA -0.345 52.482 53.050 -0.372 0.000 0.956 19 N CB 0.988 39.347 38.487 -0.213 0.000 1.108 19 N HN 0.252 nan 8.380 nan 0.000 0.481 20 F N 1.628 121.546 119.950 -0.054 0.000 2.411 20 F HA 0.344 4.871 4.527 0.000 0.000 0.352 20 F C 0.306 176.078 175.800 -0.047 0.000 1.123 20 F CA -0.618 57.349 58.000 -0.055 0.000 1.044 20 F CB 1.237 40.204 39.000 -0.054 0.000 1.135 20 F HN 0.204 nan 8.300 nan 0.000 0.461 21 Q N 2.085 121.946 119.800 0.101 0.000 2.353 21 Q HA 0.658 4.999 4.340 0.000 0.000 0.268 21 Q C 0.413 176.429 176.000 0.027 0.000 1.045 21 Q CA -0.657 55.173 55.803 0.044 0.000 0.811 21 Q CB 2.553 31.295 28.738 0.006 0.000 1.305 21 Q HN 0.913 nan 8.270 nan 0.000 0.447 22 G N 2.428 111.233 108.800 0.008 0.000 2.525 22 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 22 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 22 G C -0.203 174.689 174.900 -0.013 0.000 1.238 22 G CA -0.023 45.068 45.100 -0.014 0.000 0.926 22 G HN 0.724 nan 8.290 nan 0.000 0.574 23 D N 0.711 121.094 120.400 -0.028 0.000 2.352 23 D HA 0.196 4.836 4.640 0.000 0.000 0.232 23 D C 1.518 177.801 176.300 -0.028 0.000 1.055 23 D CA 0.570 54.551 54.000 -0.032 0.000 0.891 23 D CB -0.152 40.623 40.800 -0.041 0.000 0.897 23 D HN 0.453 nan 8.370 nan 0.000 0.529 24 V N 0.525 120.435 119.914 -0.005 0.000 2.901 24 V HA 0.117 4.237 4.120 0.000 0.000 0.307 24 V C 0.881 176.943 176.094 -0.054 0.000 1.084 24 V CA 0.485 62.790 62.300 0.009 0.000 1.184 24 V CB 1.135 33.035 31.823 0.128 0.000 0.941 24 V HN 0.097 nan 8.190 nan 0.000 0.493 25 T N 2.958 117.466 114.554 -0.077 0.000 2.889 25 T HA 0.549 4.899 4.350 0.000 0.000 0.315 25 T C -1.336 173.290 174.700 -0.123 0.000 1.291 25 T CA -0.418 61.602 62.100 -0.134 0.000 1.028 25 T CB 1.667 70.484 68.868 -0.085 0.000 1.235 25 T HN 0.395 nan 8.240 nan 0.000 0.491 26 V N 5.363 125.181 119.914 -0.160 0.000 2.370 26 V HA 0.501 4.621 4.120 0.000 0.000 0.283 26 V C 0.272 176.347 176.094 -0.033 0.000 1.023 26 V CA -0.831 61.422 62.300 -0.078 0.000 0.857 26 V CB 1.246 33.013 31.823 -0.095 0.000 0.985 26 V HN 0.753 nan 8.190 nan 0.000 0.443 27 L N 3.473 124.702 121.223 0.010 0.000 2.418 27 L HA 0.259 4.599 4.340 0.000 0.000 0.265 27 L C 1.733 178.620 176.870 0.029 0.000 1.143 27 L CA -0.199 54.651 54.840 0.016 0.000 0.809 27 L CB 1.303 43.379 42.059 0.028 0.000 1.124 27 L HN 0.847 nan 8.230 nan 0.000 0.456 28 S N -0.141 115.571 115.700 0.020 0.000 2.528 28 S HA -0.146 4.324 4.470 0.000 0.000 0.244 28 S C 1.082 175.704 174.600 0.036 0.000 0.982 28 S CA 0.970 59.184 58.200 0.023 0.000 0.953 28 S CB -0.599 62.610 63.200 0.014 0.000 0.754 28 S HN 0.859 nan 8.310 nan 0.000 0.529 29 N N 0.738 119.465 118.700 0.045 0.000 2.236 29 N HA 0.212 4.952 4.740 0.000 0.000 0.196 29 N C 1.218 176.775 175.510 0.078 0.000 1.114 29 N CA 0.640 53.722 53.050 0.053 0.000 0.859 29 N CB -0.191 38.326 38.487 0.049 0.000 0.982 29 N HN 0.540 nan 8.380 nan 0.000 0.493 30 G N 0.167 109.026 108.800 0.099 0.000 2.217 30 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 30 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 30 G C -0.329 174.729 174.900 0.264 0.000 0.990 30 G CA -0.069 45.125 45.100 0.156 0.000 0.627 30 G HN 0.535 nan 8.290 nan 0.000 0.522 31 N N 0.206 119.021 118.700 0.192 0.000 2.518 31 N HA 0.472 5.212 4.740 0.000 0.000 0.266 31 N C -0.002 175.591 175.510 0.137 0.000 1.196 31 N CA -0.202 52.967 53.050 0.198 0.000 0.947 31 N CB 0.877 39.433 38.487 0.115 0.000 1.098 31 N HN 0.241 nan 8.380 nan 0.000 0.450 32 I N 1.827 122.431 120.570 0.055 0.000 2.315 32 I HA 0.046 4.216 4.170 0.000 0.000 0.291 32 I C 0.188 176.277 176.117 -0.047 0.000 1.006 32 I CA -0.213 61.046 61.300 -0.068 0.000 1.265 32 I CB 1.092 38.898 38.000 -0.325 0.000 1.387 32 I HN 0.440 nan 8.210 nan 0.000 0.475 33 Q N 6.659 126.447 119.800 -0.020 0.000 2.368 33 Q HA 0.325 4.665 4.340 0.000 0.000 0.256 33 Q C 0.163 176.157 176.000 -0.009 0.000 0.980 33 Q CA -0.506 55.295 55.803 -0.002 0.000 0.887 33 Q CB 1.289 30.028 28.738 0.003 0.000 1.221 33 Q HN 0.744 nan 8.270 nan 0.000 0.458 34 L N 2.173 123.392 121.223 -0.006 0.000 2.005 34 L HA -0.036 4.304 4.340 0.000 0.000 0.207 34 L C 1.317 178.167 176.870 -0.032 0.000 1.072 34 L CA 1.279 56.098 54.840 -0.034 0.000 0.744 34 L CB -0.505 41.500 42.059 -0.090 0.000 0.895 34 L HN 0.674 nan 8.230 nan 0.000 0.433 35 T N -2.917 111.644 114.554 0.011 0.000 2.945 35 T HA 0.241 4.591 4.350 0.000 0.000 0.286 35 T C -0.152 174.547 174.700 -0.002 0.000 1.025 35 T CA -0.815 61.285 62.100 0.001 0.000 1.039 35 T CB 1.921 70.808 68.868 0.032 0.000 1.068 35 T HN -0.012 nan 8.240 nan 0.000 0.497 36 N N 2.020 120.701 118.700 -0.031 0.000 2.426 36 N HA 0.105 4.845 4.740 0.000 0.000 0.257 36 N C 0.912 176.380 175.510 -0.070 0.000 1.002 36 N CA -0.702 52.322 53.050 -0.044 0.000 0.942 36 N CB 0.748 39.208 38.487 -0.046 0.000 1.112 36 N HN 0.465 nan 8.380 nan 0.000 0.499 37 L N 3.078 124.255 121.223 -0.077 0.000 2.265 37 L HA -0.080 4.260 4.340 0.000 0.000 0.215 37 L C 1.413 178.181 176.870 -0.170 0.000 1.117 37 L CA 1.026 55.784 54.840 -0.138 0.000 0.782 37 L CB -0.965 41.032 42.059 -0.103 0.000 0.914 37 L HN 0.585 nan 8.230 nan 0.000 0.441 38 N N -0.274 118.368 118.700 -0.097 0.000 2.392 38 N HA -0.011 4.729 4.740 0.000 0.000 0.177 38 N C 0.580 176.050 175.510 -0.066 0.000 1.066 38 N CA 0.291 53.299 53.050 -0.070 0.000 0.895 38 N CB 0.560 39.028 38.487 -0.032 0.000 0.988 38 N HN 0.371 nan 8.380 nan 0.000 0.457 39 K N 1.078 121.434 120.400 -0.073 0.000 2.144 39 K HA 0.318 4.638 4.320 0.000 0.000 0.270 39 K C -0.251 176.308 176.600 -0.069 0.000 1.005 39 K CA -0.416 55.837 56.287 -0.058 0.000 0.932 39 K CB 2.078 34.547 32.500 -0.051 0.000 1.021 39 K HN -0.250 nan 8.250 nan 0.000 0.462 40 V N 3.065 122.952 119.914 -0.045 0.000 2.649 40 V HA -0.002 4.118 4.120 0.000 0.000 0.292 40 V C 0.499 176.568 176.094 -0.043 0.000 1.055 40 V CA -0.254 62.024 62.300 -0.037 0.000 1.023 40 V CB 0.495 32.310 31.823 -0.014 0.000 0.992 40 V HN 0.925 nan 8.190 nan 0.000 0.480 41 N N 1.744 120.416 118.700 -0.046 0.000 2.714 41 N HA -0.178 4.562 4.740 0.000 0.000 0.252 41 N C 0.232 175.707 175.510 -0.058 0.000 1.014 41 N CA 0.480 53.501 53.050 -0.048 0.000 0.735 41 N CB -0.306 38.160 38.487 -0.037 0.000 0.924 41 N HN 0.709 nan 8.380 nan 0.000 0.540 42 S N 0.246 115.906 115.700 -0.066 0.000 2.564 42 S HA 0.447 4.917 4.470 0.000 0.000 0.278 42 S C 0.012 174.561 174.600 -0.085 0.000 1.333 42 S CA -0.320 57.839 58.200 -0.069 0.000 1.048 42 S CB 0.979 64.139 63.200 -0.066 0.000 0.900 42 S HN 0.179 nan 8.310 nan 0.000 0.505 43 V N 3.543 123.404 119.914 -0.088 0.000 2.668 43 V HA 0.744 4.864 4.120 0.000 0.000 0.304 43 V C 0.381 176.417 176.094 -0.097 0.000 1.071 43 V CA -0.420 61.811 62.300 -0.115 0.000 0.894 43 V CB 1.757 33.508 31.823 -0.120 0.000 1.008 43 V HN 1.041 nan 8.190 nan 0.000 0.425 44 G N 4.271 113.005 108.800 -0.111 0.000 2.662 44 G HA2 0.806 4.766 3.960 0.000 0.000 0.302 44 G HA3 0.806 4.766 3.960 0.000 0.000 0.302 44 G C -1.189 173.668 174.900 -0.072 0.000 1.389 44 G CA -0.785 44.273 45.100 -0.070 0.000 0.998 44 G HN 0.593 nan 8.290 nan 0.000 0.502 45 R N 0.355 120.841 120.500 -0.024 0.000 2.725 45 R HA 0.736 5.076 4.340 0.000 0.000 0.277 45 R C -1.792 174.518 176.300 0.017 0.000 0.987 45 R CA -0.961 55.144 56.100 0.008 0.000 0.901 45 R CB 2.858 33.172 30.300 0.022 0.000 1.207 45 R HN 0.440 nan 8.270 nan 0.000 0.463 46 V N 4.045 123.964 119.914 0.008 0.000 2.638 46 V HA 0.602 4.722 4.120 0.000 0.000 0.306 46 V C -1.411 174.619 176.094 -0.107 0.000 1.052 46 V CA -0.685 61.545 62.300 -0.117 0.000 0.885 46 V CB 1.791 33.517 31.823 -0.163 0.000 0.999 46 V HN 0.582 nan 8.190 nan 0.000 0.424 47 L N 5.858 126.977 121.223 -0.174 0.000 2.370 47 L HA 0.522 4.862 4.340 0.000 0.000 0.266 47 L C -1.148 175.692 176.870 -0.050 0.000 1.002 47 L CA -0.938 53.831 54.840 -0.119 0.000 0.818 47 L CB 2.102 44.058 42.059 -0.171 0.000 1.325 47 L HN 0.691 nan 8.230 nan 0.000 0.418 48 Y N 1.395 121.670 120.300 -0.041 0.000 2.465 48 Y HA 0.173 4.723 4.550 0.000 0.000 0.331 48 Y C 1.092 176.892 175.900 -0.167 0.000 1.102 48 Y CA 0.113 58.108 58.100 -0.174 0.000 1.358 48 Y CB 1.535 39.814 38.460 -0.302 0.000 1.213 48 Y HN 0.729 nan 8.280 nan 0.000 0.525 49 A N 6.494 128.968 122.820 -0.576 0.000 1.940 49 A HA -0.183 4.137 4.320 0.000 0.000 0.219 49 A C 1.313 178.668 177.584 -0.382 0.000 1.176 49 A CA 1.108 52.889 52.037 -0.426 0.000 0.631 49 A CB -0.496 18.277 19.000 -0.379 0.000 0.814 49 A HN 0.796 nan 8.150 nan 0.000 0.446 50 M N 1.990 121.240 119.600 -0.584 0.000 2.146 50 M HA 0.231 4.711 4.480 0.000 0.000 0.352 50 M C -2.420 173.862 176.300 -0.030 0.000 1.343 50 M CA -2.329 52.818 55.300 -0.255 0.000 1.115 50 M CB 1.057 33.543 32.600 -0.190 0.000 1.657 50 M HN 0.028 nan 8.290 nan 0.000 0.471 51 P HA 0.132 nan 4.420 nan 0.000 0.271 51 P C -1.187 176.154 177.300 0.068 0.000 1.218 51 P CA -0.290 62.812 63.100 0.004 0.000 0.780 51 P CB 0.852 32.522 31.700 -0.050 0.000 0.901 52 V N 4.134 124.115 119.914 0.112 0.000 2.483 52 V HA 0.335 4.456 4.120 0.000 0.000 0.295 52 V C 0.994 177.136 176.094 0.080 0.000 1.035 52 V CA -0.761 61.637 62.300 0.164 0.000 0.896 52 V CB 1.569 33.594 31.823 0.337 0.000 0.986 52 V HN 0.477 nan 8.190 nan 0.000 0.447 53 R N 3.870 124.403 120.500 0.055 0.000 2.308 53 R HA 0.301 4.641 4.340 0.000 0.000 0.325 53 R C 1.017 177.345 176.300 0.047 0.000 1.161 53 R CA -0.140 55.941 56.100 -0.032 0.000 1.022 53 R CB 0.410 30.687 30.300 -0.039 0.000 1.091 53 R HN 0.854 nan 8.270 nan 0.000 0.497 54 I N 1.041 121.632 120.570 0.036 0.000 3.251 54 I HA 0.170 4.340 4.170 0.000 0.000 0.277 54 I C 0.160 176.478 176.117 0.334 0.000 1.268 54 I CA -0.026 61.406 61.300 0.220 0.000 1.449 54 I CB -0.011 38.151 38.000 0.270 0.000 1.083 54 I HN 0.322 nan 8.210 nan 0.000 0.464 55 W N 0.048 121.416 121.300 0.113 0.000 3.363 55 W HA 0.575 5.235 4.660 -0.000 0.000 0.306 55 W C -1.648 174.915 176.519 0.073 0.000 1.253 55 W CA -1.147 56.257 57.345 0.098 0.000 1.195 55 W CB 0.623 30.138 29.460 0.092 0.000 1.366 55 W HN -0.241 nan 8.180 nan 0.000 0.551 56 S N 1.145 117.113 115.700 0.447 0.000 2.442 56 S HA 0.299 4.769 4.470 0.000 0.000 0.297 56 S C 1.087 175.983 174.600 0.493 0.000 1.131 56 S CA 0.225 58.605 58.200 0.299 0.000 1.092 56 S CB 1.336 64.645 63.200 0.182 0.000 0.998 56 S HN 0.507 nan 8.310 nan 0.000 0.478 57 S N 4.287 120.241 115.700 0.422 0.000 2.489 57 S HA 0.054 4.524 4.470 0.000 0.000 0.228 57 S C 1.749 176.489 174.600 0.233 0.000 0.995 57 S CA 0.461 58.948 58.200 0.478 0.000 0.934 57 S CB -0.291 63.150 63.200 0.401 0.000 0.771 57 S HN 0.797 nan 8.310 nan 0.000 0.522 58 A N 2.144 125.064 122.820 0.166 0.000 1.935 58 A HA 0.079 4.399 4.320 0.000 0.000 0.214 58 A C 2.441 180.083 177.584 0.096 0.000 1.178 58 A CA 1.577 53.678 52.037 0.107 0.000 0.640 58 A CB -1.030 18.017 19.000 0.079 0.000 0.825 58 A HN 0.690 nan 8.150 nan 0.000 0.447 59 T N -5.424 109.198 114.554 0.113 0.000 3.015 59 T HA 0.403 4.753 4.350 0.000 0.000 0.250 59 T C 1.461 176.215 174.700 0.091 0.000 1.057 59 T CA 1.183 63.338 62.100 0.091 0.000 1.066 59 T CB 0.218 69.139 68.868 0.088 0.000 0.959 59 T HN 1.668 nan 8.240 nan 0.000 0.488 60 G N 1.658 110.535 108.800 0.128 0.000 2.162 60 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 60 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 60 G C -0.161 174.791 174.900 0.088 0.000 0.976 60 G CA 0.030 45.177 45.100 0.079 0.000 0.655 60 G HN 0.693 nan 8.290 nan 0.000 0.533 61 N N -0.342 118.444 118.700 0.142 0.000 2.514 61 N HA 0.469 5.209 4.740 0.000 0.000 0.277 61 N C 0.047 175.694 175.510 0.229 0.000 1.126 61 N CA -0.440 52.696 53.050 0.144 0.000 0.978 61 N CB 1.690 40.251 38.487 0.124 0.000 1.106 61 N HN 0.069 nan 8.380 nan 0.000 0.461 62 V N 1.362 121.404 119.914 0.213 0.000 2.612 62 V HA 0.537 4.657 4.120 0.000 0.000 0.301 62 V C 0.362 176.633 176.094 0.295 0.000 1.046 62 V CA -0.821 61.666 62.300 0.313 0.000 0.946 62 V CB 1.508 33.514 31.823 0.306 0.000 1.003 62 V HN 0.737 nan 8.190 nan 0.000 0.459 63 A N 2.786 125.821 122.820 0.358 0.000 2.322 63 A HA 0.685 5.005 4.320 0.000 0.000 0.269 63 A C 0.271 178.092 177.584 0.395 0.000 1.094 63 A CA -0.229 52.000 52.037 0.320 0.000 0.807 63 A CB 0.506 19.698 19.000 0.320 0.000 1.047 63 A HN 0.754 nan 8.150 nan 0.000 0.487 64 S N 0.010 115.861 115.700 0.252 0.000 2.565 64 S HA 0.761 5.231 4.470 0.000 0.000 0.290 64 S C -0.778 173.946 174.600 0.207 0.000 1.150 64 S CA -0.251 58.047 58.200 0.163 0.000 1.058 64 S CB 0.658 63.861 63.200 0.006 0.000 1.032 64 S HN 0.761 nan 8.310 nan 0.000 0.510 65 F N 0.921 120.931 119.950 0.101 0.000 2.613 65 F HA 0.849 5.376 4.527 -0.000 0.000 0.310 65 F C -1.580 174.137 175.800 -0.139 0.000 1.085 65 F CA -1.496 56.422 58.000 -0.138 0.000 0.945 65 F CB 0.940 39.804 39.000 -0.227 0.000 1.298 65 F HN 0.366 nan 8.300 nan 0.000 0.455 66 L N 2.322 123.503 121.223 -0.070 0.000 2.376 66 L HA 0.809 5.149 4.340 0.000 0.000 0.275 66 L C -0.957 175.846 176.870 -0.112 0.000 0.987 66 L CA 0.085 54.887 54.840 -0.064 0.000 0.828 66 L CB 1.782 43.771 42.059 -0.116 0.000 1.249 66 L HN 1.028 nan 8.230 nan 0.000 0.409 67 T N 2.803 117.416 114.554 0.099 0.000 2.933 67 T HA 0.814 5.164 4.350 0.000 0.000 0.305 67 T C -1.302 173.516 174.700 0.197 0.000 1.092 67 T CA 0.014 62.227 62.100 0.189 0.000 1.008 67 T CB 1.177 70.352 68.868 0.511 0.000 1.102 67 T HN 0.915 nan 8.240 nan 0.000 0.469 68 S N 3.306 119.157 115.700 0.252 0.000 2.549 68 S HA 0.935 5.405 4.470 0.000 0.000 0.280 68 S C -1.160 173.653 174.600 0.356 0.000 1.109 68 S CA -0.791 57.469 58.200 0.100 0.000 0.905 68 S CB 1.393 64.606 63.200 0.022 0.000 1.081 68 S HN 0.912 nan 8.310 nan 0.000 0.477 69 F N -0.906 119.180 119.950 0.226 0.000 2.686 69 F HA 0.878 5.405 4.527 -0.000 0.000 0.311 69 F C -0.824 175.026 175.800 0.083 0.000 1.128 69 F CA -0.794 57.354 58.000 0.247 0.000 0.946 69 F CB 1.156 40.305 39.000 0.248 0.000 1.336 69 F HN 0.791 nan 8.300 nan 0.000 0.457 70 S N 1.290 117.175 115.700 0.308 0.000 2.526 70 S HA 0.903 5.373 4.470 0.000 0.000 0.293 70 S C -1.219 173.477 174.600 0.160 0.000 1.092 70 S CA -0.567 57.681 58.200 0.079 0.000 0.980 70 S CB 1.872 65.083 63.200 0.018 0.000 1.048 70 S HN 1.242 nan 8.310 nan 0.000 0.483 71 F N -0.735 119.237 119.950 0.038 0.000 2.675 71 F HA 0.887 5.413 4.527 -0.000 0.000 0.324 71 F C -0.738 175.071 175.800 0.014 0.000 1.106 71 F CA -1.069 56.922 58.000 -0.014 0.000 0.970 71 F CB 1.317 40.269 39.000 -0.080 0.000 1.385 71 F HN 0.765 nan 8.300 nan 0.000 0.489 72 E N 1.717 122.144 120.200 0.378 0.000 2.304 72 E HA 0.496 4.847 4.350 0.000 0.000 0.277 72 E C -1.972 174.787 176.600 0.266 0.000 0.898 72 E CA -0.847 55.700 56.400 0.246 0.000 0.764 72 E CB 2.103 31.866 29.700 0.106 0.000 1.216 72 E HN 0.829 nan 8.360 nan 0.000 0.419 73 M N 3.477 123.221 119.600 0.240 0.000 2.321 73 M HA 0.435 4.915 4.480 0.000 0.000 0.315 73 M C -0.816 175.509 176.300 0.041 0.000 1.052 73 M CA -0.714 54.647 55.300 0.102 0.000 0.936 73 M CB 2.280 34.969 32.600 0.148 0.000 1.639 73 M HN 0.292 nan 8.290 nan 0.000 0.433 74 K N 1.461 121.846 120.400 -0.026 0.000 2.464 74 K HA 0.414 4.734 4.320 0.000 0.000 0.253 74 K C -1.551 175.031 176.600 -0.029 0.000 0.933 74 K CA -0.681 55.598 56.287 -0.013 0.000 0.801 74 K CB 1.817 34.317 32.500 -0.001 0.000 1.271 74 K HN 0.471 nan 8.250 nan 0.000 0.430 75 D N 2.614 123.012 120.400 -0.004 0.000 2.362 75 D HA 0.261 4.901 4.640 0.000 0.000 0.242 75 D C -0.169 176.146 176.300 0.025 0.000 1.132 75 D CA 0.131 54.139 54.000 0.014 0.000 0.907 75 D CB 0.613 41.427 40.800 0.025 0.000 1.195 75 D HN 0.494 nan 8.370 nan 0.000 0.429 76 I N -2.704 117.900 120.570 0.057 0.000 2.647 76 I HA 0.411 4.581 4.170 0.000 0.000 0.295 76 I C -0.135 176.058 176.117 0.126 0.000 1.078 76 I CA -1.284 60.065 61.300 0.082 0.000 1.048 76 I CB 1.915 39.964 38.000 0.082 0.000 1.239 76 I HN 0.016 nan 8.210 nan 0.000 0.421 77 K N 5.117 125.572 120.400 0.093 0.000 2.511 77 K HA -0.102 4.218 4.320 0.000 0.000 0.277 77 K C -0.119 176.503 176.600 0.037 0.000 1.025 77 K CA 1.344 57.665 56.287 0.058 0.000 1.112 77 K CB 0.073 32.596 32.500 0.037 0.000 0.859 77 K HN 0.944 nan 8.250 nan 0.000 0.485 78 D N 0.943 121.315 120.400 -0.046 0.000 3.077 78 D HA -0.262 4.378 4.640 0.000 0.000 0.217 78 D C -0.750 175.362 176.300 -0.314 0.000 1.162 78 D CA 1.311 55.202 54.000 -0.182 0.000 0.943 78 D CB -1.659 38.978 40.800 -0.273 0.000 1.122 78 D HN 0.388 nan 8.370 nan 0.000 0.413 79 Y N 0.641 120.946 120.300 0.008 0.000 2.468 79 Y HA 0.402 4.952 4.550 0.000 0.000 0.342 79 Y C 0.558 176.470 175.900 0.019 0.000 1.021 79 Y CA -1.079 57.026 58.100 0.008 0.000 1.079 79 Y CB 1.167 39.627 38.460 0.000 0.000 1.226 79 Y HN -0.321 nan 8.280 nan 0.000 0.460 80 D N 4.331 124.847 120.400 0.193 0.000 2.390 80 D HA 0.162 4.802 4.640 0.000 0.000 0.249 80 D C -2.587 173.803 176.300 0.150 0.000 1.144 80 D CA -1.158 52.937 54.000 0.158 0.000 0.880 80 D CB 0.543 41.447 40.800 0.174 0.000 1.182 80 D HN 0.139 nan 8.370 nan 0.000 0.451 81 P HA 0.214 nan 4.420 nan 0.000 0.266 81 P C -1.192 176.195 177.300 0.144 0.000 1.419 81 P CA 0.212 63.371 63.100 0.097 0.000 1.112 81 P CB 0.425 32.171 31.700 0.077 0.000 1.438 82 A N 2.673 125.564 122.820 0.119 0.000 2.527 82 A HA 0.495 4.815 4.320 0.000 0.000 0.293 82 A C 0.269 177.974 177.584 0.200 0.000 1.117 82 A CA -0.455 51.673 52.037 0.153 0.000 0.723 82 A CB 1.288 20.293 19.000 0.007 0.000 1.313 82 A HN 0.277 nan 8.150 nan 0.000 0.411 83 D N -0.313 120.225 120.400 0.230 0.000 2.449 83 D HA 0.393 5.033 4.640 0.000 0.000 0.210 83 D C 0.775 177.201 176.300 0.211 0.000 1.094 83 D CA 1.412 55.520 54.000 0.181 0.000 0.846 83 D CB 1.186 42.033 40.800 0.079 0.000 1.003 83 D HN 1.186 nan 8.370 nan 0.000 0.504 84 G N 0.831 109.799 108.800 0.280 0.000 2.331 84 G HA2 0.003 3.963 3.960 0.000 0.000 0.402 84 G HA3 0.003 3.963 3.960 0.000 0.000 0.402 84 G C -1.443 173.465 174.900 0.014 0.000 1.275 84 G CA -0.919 44.319 45.100 0.230 0.000 1.003 84 G HN 0.048 nan 8.290 nan 0.000 0.500 85 I N 0.320 120.908 120.570 0.029 0.000 2.646 85 I HA 0.741 4.911 4.170 0.000 0.000 0.299 85 I C -0.177 175.985 176.117 0.074 0.000 1.036 85 I CA -0.991 60.272 61.300 -0.062 0.000 1.074 85 I CB 2.152 40.017 38.000 -0.225 0.000 1.258 85 I HN 0.652 nan 8.210 nan 0.000 0.430 86 I N 5.006 125.607 120.570 0.051 0.000 2.569 86 I HA 0.380 4.550 4.170 0.000 0.000 0.290 86 I C -1.587 174.659 176.117 0.215 0.000 1.088 86 I CA -0.671 60.689 61.300 0.100 0.000 1.047 86 I CB 1.963 39.903 38.000 -0.099 0.000 1.237 86 I HN 0.467 nan 8.210 nan 0.000 0.421 87 F N 10.005 130.027 119.950 0.120 0.000 2.404 87 F HA 0.593 5.120 4.527 0.000 0.000 0.358 87 F C -1.205 174.634 175.800 0.066 0.000 1.120 87 F CA -0.846 57.078 58.000 -0.127 0.000 1.144 87 F CB 0.581 39.553 39.000 -0.046 0.000 1.133 87 F HN 0.311 nan 8.300 nan 0.000 0.495 88 F N 5.656 125.124 119.950 -0.803 0.000 2.620 88 F HA 0.839 5.366 4.527 0.000 0.000 0.320 88 F C -1.769 173.575 175.800 -0.760 0.000 1.069 88 F CA -2.363 55.256 58.000 -0.635 0.000 0.953 88 F CB 0.999 39.790 39.000 -0.348 0.000 1.322 88 F HN 0.222 nan 8.300 nan 0.000 0.479 89 I N 1.968 122.186 120.570 -0.587 0.000 2.466 89 I HA 0.803 4.973 4.170 0.000 0.000 0.289 89 I C -0.506 175.369 176.117 -0.404 0.000 1.026 89 I CA -0.913 59.882 61.300 -0.842 0.000 1.078 89 I CB 1.546 39.038 38.000 -0.847 0.000 1.249 89 I HN 1.034 nan 8.210 nan 0.000 0.429 90 A N 6.691 129.238 122.820 -0.455 0.000 2.593 90 A HA 0.882 5.202 4.320 0.000 0.000 0.290 90 A C -2.967 174.440 177.584 -0.294 0.000 1.126 90 A CA -1.686 50.213 52.037 -0.231 0.000 0.695 90 A CB 1.529 20.556 19.000 0.045 0.000 1.290 90 A HN 0.379 nan 8.150 nan 0.000 0.414 91 P HA 0.050 nan 4.420 nan 0.000 0.266 91 P C 0.577 177.782 177.300 -0.158 0.000 1.193 91 P CA 0.370 63.339 63.100 -0.217 0.000 0.770 91 P CB 0.394 31.990 31.700 -0.173 0.000 0.836 92 E N 2.015 122.132 120.200 -0.139 0.000 2.331 92 E HA -0.236 4.114 4.350 0.000 0.000 0.199 92 E C 0.394 176.941 176.600 -0.089 0.000 1.008 92 E CA 1.213 57.542 56.400 -0.118 0.000 0.843 92 E CB -0.507 29.132 29.700 -0.102 0.000 0.761 92 E HN 0.461 nan 8.360 nan 0.000 0.507 93 D N 0.929 121.289 120.400 -0.067 0.000 2.368 93 D HA -0.018 4.622 4.640 0.000 0.000 0.218 93 D C 0.274 176.555 176.300 -0.032 0.000 1.112 93 D CA -0.200 53.773 54.000 -0.045 0.000 0.834 93 D CB -0.103 40.680 40.800 -0.029 0.000 0.953 93 D HN -0.050 nan 8.370 nan 0.000 0.505 94 T N 0.614 115.146 114.554 -0.037 0.000 2.946 94 T HA 0.067 4.417 4.350 0.000 0.000 0.311 94 T C -0.234 174.465 174.700 -0.002 0.000 1.063 94 T CA 0.378 62.476 62.100 -0.004 0.000 1.139 94 T CB 0.522 69.408 68.868 0.031 0.000 0.994 94 T HN 0.079 nan 8.240 nan 0.000 0.547 95 Q N 2.749 122.547 119.800 -0.003 0.000 2.553 95 Q HA 0.423 4.763 4.340 0.000 0.000 0.293 95 Q C -0.317 175.658 176.000 -0.041 0.000 1.038 95 Q CA -0.820 54.972 55.803 -0.017 0.000 0.777 95 Q CB 1.797 30.524 28.738 -0.019 0.000 1.487 95 Q HN 0.715 nan 8.270 nan 0.000 0.426 96 I N 2.805 123.342 120.570 -0.055 0.000 2.683 96 I HA 0.039 4.209 4.170 0.000 0.000 0.286 96 I C -1.851 174.222 176.117 -0.074 0.000 1.175 96 I CA -1.248 59.998 61.300 -0.090 0.000 1.429 96 I CB 0.054 38.004 38.000 -0.084 0.000 1.371 96 I HN 0.179 nan 8.210 nan 0.000 0.569 97 P HA -0.044 nan 4.420 nan 0.000 0.263 97 P C -0.516 176.757 177.300 -0.045 0.000 1.175 97 P CA -0.082 62.982 63.100 -0.060 0.000 0.761 97 P CB 0.443 32.098 31.700 -0.074 0.000 0.794 98 A N 3.498 126.301 122.820 -0.029 0.000 2.520 98 A HA 0.418 4.738 4.320 0.000 0.000 0.245 98 A C 1.469 179.040 177.584 -0.022 0.000 1.072 98 A CA 0.478 52.502 52.037 -0.023 0.000 0.761 98 A CB -1.120 17.872 19.000 -0.014 0.000 1.004 98 A HN 0.923 nan 8.150 nan 0.000 0.499 99 G N 1.922 110.709 108.800 -0.023 0.000 2.249 99 G HA2 -0.178 3.782 3.960 0.000 0.000 0.273 99 G HA3 -0.178 3.782 3.960 0.000 0.000 0.273 99 G C 0.496 175.382 174.900 -0.024 0.000 1.036 99 G CA 0.680 45.768 45.100 -0.020 0.000 0.824 99 G HN 1.754 nan 8.290 nan 0.000 0.504 100 S N -0.590 115.087 115.700 -0.037 0.000 2.546 100 S HA 0.309 4.779 4.470 0.000 0.000 0.290 100 S C 1.840 176.417 174.600 -0.039 0.000 1.290 100 S CA 0.150 58.321 58.200 -0.048 0.000 1.069 100 S CB 0.023 63.177 63.200 -0.076 0.000 0.846 100 S HN 1.080 nan 8.310 nan 0.000 0.495 101 I N 2.873 123.426 120.570 -0.027 0.000 3.812 101 I HA 0.386 4.556 4.170 0.000 0.000 0.320 101 I C 1.246 177.346 176.117 -0.028 0.000 1.276 101 I CA -0.076 61.214 61.300 -0.017 0.000 1.164 101 I CB -1.267 36.737 38.000 0.008 0.000 1.009 101 I HN 0.838 nan 8.210 nan 0.000 0.431 102 G N 2.082 110.851 108.800 -0.053 0.000 2.611 102 G HA2 -0.196 3.764 3.960 0.000 0.000 0.301 102 G HA3 -0.196 3.764 3.960 0.000 0.000 0.301 102 G C 0.781 175.654 174.900 -0.046 0.000 1.233 102 G CA 0.659 45.716 45.100 -0.072 0.000 0.993 102 G HN 1.398 nan 8.290 nan 0.000 0.553 103 G N -1.136 107.637 108.800 -0.046 0.000 2.634 103 G HA2 0.116 4.076 3.960 0.000 0.000 0.309 103 G HA3 0.116 4.076 3.960 0.000 0.000 0.309 103 G C 1.926 176.840 174.900 0.023 0.000 1.265 103 G CA 2.303 47.389 45.100 -0.025 0.000 0.998 103 G HN 2.457 nan 8.290 nan 0.000 0.551 104 G N -0.409 108.474 108.800 0.137 0.000 2.625 104 G HA2 0.183 4.143 3.960 0.000 0.000 0.214 104 G HA3 0.183 4.143 3.960 0.000 0.000 0.214 104 G C 1.789 176.722 174.900 0.054 0.000 1.132 104 G CA 2.215 47.465 45.100 0.251 0.000 0.782 104 G HN 1.854 nan 8.290 nan 0.000 0.538 105 T N -1.281 113.250 114.554 -0.038 0.000 3.085 105 T HA 0.123 4.473 4.350 0.000 0.000 0.263 105 T C 1.599 176.141 174.700 -0.263 0.000 1.127 105 T CA 0.447 62.412 62.100 -0.224 0.000 1.103 105 T CB -0.262 68.512 68.868 -0.157 0.000 0.921 105 T HN 0.441 nan 8.240 nan 0.000 0.510 106 L N 0.227 121.331 121.223 -0.199 0.000 4.367 106 L HA -0.251 4.089 4.340 0.000 0.000 0.424 106 L C 1.500 178.157 176.870 -0.354 0.000 1.152 106 L CA 0.457 55.145 54.840 -0.253 0.000 0.974 106 L CB -2.402 39.502 42.059 -0.257 0.000 2.012 106 L HN 0.680 nan 8.230 nan 0.000 0.922 107 G N -0.987 107.622 108.800 -0.318 0.000 2.162 107 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 107 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 107 G C 0.515 175.126 174.900 -0.483 0.000 0.976 107 G CA 0.733 45.628 45.100 -0.342 0.000 0.655 107 G HN 1.069 nan 8.290 nan 0.000 0.533 108 V N -2.461 117.081 119.914 -0.620 0.000 3.502 108 V HA 0.670 4.790 4.120 0.000 0.000 0.288 108 V C 0.803 176.533 176.094 -0.606 0.000 1.461 108 V CA 1.138 62.924 62.300 -0.855 0.000 1.029 108 V CB 0.261 31.134 31.823 -1.583 0.000 0.843 108 V HN 1.423 nan 8.190 nan 0.000 0.438 109 S N 0.796 116.273 115.700 -0.372 0.000 2.704 109 S HA 0.692 5.162 4.470 0.000 0.000 0.296 109 S C -0.702 173.837 174.600 -0.103 0.000 1.138 109 S CA -0.136 57.973 58.200 -0.152 0.000 0.875 109 S CB 2.128 65.269 63.200 -0.099 0.000 1.151 109 S HN 0.486 nan 8.310 nan 0.000 0.500 110 D N 0.234 120.614 120.400 -0.034 0.000 2.440 110 D HA 0.299 4.939 4.640 0.000 0.000 0.269 110 D C 1.096 177.407 176.300 0.018 0.000 1.249 110 D CA -0.351 53.644 54.000 -0.009 0.000 1.055 110 D CB -0.839 39.969 40.800 0.014 0.000 1.104 110 D HN 0.434 nan 8.370 nan 0.000 0.561 111 T N -1.012 113.575 114.554 0.055 0.000 2.833 111 T HA -0.092 4.258 4.350 0.000 0.000 0.269 111 T C 1.417 176.246 174.700 0.214 0.000 1.054 111 T CA 0.861 63.033 62.100 0.120 0.000 1.135 111 T CB -0.103 68.813 68.868 0.080 0.000 0.869 111 T HN 0.278 nan 8.240 nan 0.000 0.466 112 K N 0.424 120.916 120.400 0.154 0.000 2.432 112 K HA 0.142 4.462 4.320 0.000 0.000 0.196 112 K C 1.683 178.430 176.600 0.246 0.000 1.038 112 K CA 0.640 57.042 56.287 0.192 0.000 0.986 112 K CB -0.221 32.340 32.500 0.102 0.000 0.782 112 K HN 0.507 nan 8.250 nan 0.000 0.485 113 G N 0.557 109.401 108.800 0.074 0.000 2.141 113 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 113 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 113 G C 0.140 175.006 174.900 -0.057 0.000 0.984 113 G CA 0.216 45.180 45.100 -0.227 0.000 0.660 113 G HN 0.529 nan 8.290 nan 0.000 0.525 114 A N -0.598 122.234 122.820 0.020 0.000 2.306 114 A HA 1.070 5.390 4.320 0.000 0.000 0.330 114 A C 0.695 178.353 177.584 0.123 0.000 1.146 114 A CA 0.445 52.513 52.037 0.052 0.000 0.827 114 A CB 1.759 20.775 19.000 0.027 0.000 1.178 114 A HN 2.057 nan 8.150 nan 0.000 0.490 115 G N -0.774 108.139 108.800 0.189 0.000 2.441 115 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 115 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 115 G C -1.635 173.441 174.900 0.293 0.000 1.393 115 G CA -0.655 44.633 45.100 0.315 0.000 0.796 115 G HN 0.964 nan 8.290 nan 0.000 0.494 116 H N -0.081 119.141 119.070 0.254 0.000 2.691 116 H HA 0.618 5.174 4.556 0.000 0.000 0.281 116 H C -0.805 174.676 175.328 0.254 0.000 1.121 116 H CA -0.823 55.293 56.048 0.113 0.000 1.254 116 H CB 0.257 30.059 29.762 0.067 0.000 1.390 116 H HN 0.583 nan 8.280 nan 0.000 0.491 117 F N 1.726 121.729 119.950 0.088 0.000 2.878 117 F HA 0.471 4.998 4.527 0.000 0.000 0.322 117 F C -2.536 173.256 175.800 -0.013 0.000 1.154 117 F CA -1.081 56.912 58.000 -0.013 0.000 0.896 117 F CB 0.501 39.518 39.000 0.027 0.000 1.313 117 F HN 0.013 nan 8.300 nan 0.000 0.451 118 V N 1.102 121.034 119.914 0.029 0.000 2.638 118 V HA 0.974 5.094 4.120 0.000 0.000 0.306 118 V C -0.095 176.061 176.094 0.104 0.000 1.052 118 V CA 0.068 62.343 62.300 -0.041 0.000 0.885 118 V CB 1.304 33.084 31.823 -0.071 0.000 0.999 118 V HN 1.446 nan 8.190 nan 0.000 0.424 119 G N 2.466 111.355 108.800 0.148 0.000 2.559 119 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 119 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 119 G C -2.018 172.974 174.900 0.154 0.000 1.424 119 G CA -0.497 44.691 45.100 0.146 0.000 0.786 119 G HN 0.531 nan 8.290 nan 0.000 0.485 120 V N 1.219 121.250 119.914 0.196 0.000 2.357 120 V HA 0.462 4.582 4.120 0.000 0.000 0.284 120 V C -0.072 175.953 176.094 -0.114 0.000 1.018 120 V CA -0.673 61.673 62.300 0.077 0.000 0.841 120 V CB 0.894 32.864 31.823 0.245 0.000 0.991 120 V HN 0.900 nan 8.190 nan 0.000 0.437 121 E N 3.974 124.016 120.200 -0.263 0.000 2.214 121 E HA 0.631 4.981 4.350 0.000 0.000 0.274 121 E C -1.502 174.715 176.600 -0.637 0.000 0.977 121 E CA -0.709 55.522 56.400 -0.281 0.000 0.827 121 E CB 1.607 31.241 29.700 -0.110 0.000 1.130 121 E HN 0.437 nan 8.360 nan 0.000 0.394 122 F N 1.653 121.536 119.950 -0.112 0.000 2.366 122 F HA 0.210 4.737 4.527 -0.000 0.000 0.357 122 F C -0.120 175.664 175.800 -0.027 0.000 1.107 122 F CA -0.898 56.991 58.000 -0.185 0.000 1.208 122 F CB 0.885 39.685 39.000 -0.334 0.000 1.464 122 F HN 0.444 nan 8.300 nan 0.000 0.501 123 D N 1.556 121.916 120.400 -0.067 0.000 2.317 123 D HA 0.081 4.721 4.640 0.000 0.000 0.252 123 D C 1.065 177.401 176.300 0.059 0.000 1.174 123 D CA 0.297 54.230 54.000 -0.111 0.000 0.866 123 D CB 1.390 41.866 40.800 -0.541 0.000 1.127 123 D HN 0.526 nan 8.370 nan 0.000 0.467 124 T N 1.049 115.727 114.554 0.207 0.000 3.092 124 T HA 0.140 4.490 4.350 0.000 0.000 0.258 124 T C 0.001 174.860 174.700 0.264 0.000 1.031 124 T CA -0.379 61.865 62.100 0.239 0.000 0.925 124 T CB -0.205 68.807 68.868 0.241 0.000 1.036 124 T HN 0.332 nan 8.240 nan 0.000 0.544 125 Y N 0.896 121.286 120.300 0.149 0.000 2.470 125 Y HA 0.577 5.127 4.550 -0.000 0.000 0.341 125 Y C -0.817 175.197 175.900 0.190 0.000 1.021 125 Y CA -1.277 56.912 58.100 0.148 0.000 1.025 125 Y CB 2.266 40.801 38.460 0.125 0.000 1.266 125 Y HN 0.022 nan 8.280 nan 0.000 0.448 126 S N 4.692 120.124 115.700 -0.446 0.000 2.411 126 S HA 0.329 4.799 4.470 0.000 0.000 0.304 126 S C -1.104 173.450 174.600 -0.077 0.000 1.098 126 S CA -0.498 57.610 58.200 -0.154 0.000 1.068 126 S CB -0.831 62.264 63.200 -0.174 0.000 1.032 126 S HN 0.670 nan 8.310 nan 0.000 0.511 127 N N 2.934 121.759 118.700 0.208 0.000 2.469 127 N HA 0.152 4.892 4.740 0.000 0.000 0.239 127 N C 1.163 176.710 175.510 0.062 0.000 1.053 127 N CA -0.247 52.931 53.050 0.212 0.000 0.937 127 N CB 1.400 40.072 38.487 0.308 0.000 1.163 127 N HN 0.629 nan 8.380 nan 0.000 0.509 128 S N 1.685 117.388 115.700 0.005 0.000 2.419 128 S HA -0.231 4.239 4.470 0.000 0.000 0.233 128 S C 1.548 176.101 174.600 -0.078 0.000 1.016 128 S CA 0.806 58.990 58.200 -0.026 0.000 0.974 128 S CB -0.205 62.980 63.200 -0.025 0.000 0.786 128 S HN 0.687 nan 8.310 nan 0.000 0.492 129 E N 0.733 120.811 120.200 -0.204 0.000 2.265 129 E HA -0.191 4.159 4.350 0.000 0.000 0.196 129 E C 0.367 176.767 176.600 -0.334 0.000 0.996 129 E CA 1.030 57.221 56.400 -0.348 0.000 0.832 129 E CB -0.552 28.795 29.700 -0.587 0.000 0.756 129 E HN 0.770 nan 8.360 nan 0.000 0.491 130 Y N 1.065 121.400 120.300 0.059 0.000 2.681 130 Y HA 0.301 4.851 4.550 -0.000 0.000 0.267 130 Y C 0.011 175.938 175.900 0.045 0.000 1.166 130 Y CA -1.262 56.873 58.100 0.058 0.000 1.209 130 Y CB -0.306 38.202 38.460 0.079 0.000 1.161 130 Y HN -0.084 nan 8.280 nan 0.000 0.534 131 N N 1.286 120.053 118.700 0.111 0.000 2.725 131 N HA -0.207 4.533 4.740 0.000 0.000 0.251 131 N C -0.981 174.555 175.510 0.044 0.000 1.031 131 N CA 0.976 54.062 53.050 0.060 0.000 0.720 131 N CB -0.679 37.840 38.487 0.054 0.000 0.930 131 N HN 0.407 nan 8.380 nan 0.000 0.543 132 D N 0.589 121.024 120.400 0.057 0.000 2.362 132 D HA 0.281 4.921 4.640 0.000 0.000 0.242 132 D C -1.715 174.512 176.300 -0.122 0.000 1.132 132 D CA -0.822 53.173 54.000 -0.009 0.000 0.907 132 D CB 0.637 41.508 40.800 0.119 0.000 1.195 132 D HN 0.106 nan 8.370 nan 0.000 0.429 133 P HA 0.121 nan 4.420 nan 0.000 0.272 133 P C -1.823 175.407 177.300 -0.116 0.000 1.240 133 P CA -0.888 62.080 63.100 -0.221 0.000 0.791 133 P CB 0.254 31.758 31.700 -0.326 0.000 0.978 134 P HA -0.063 nan 4.420 nan 0.000 0.230 134 P C 0.210 177.510 177.300 -0.000 0.000 1.158 134 P CA 1.197 64.278 63.100 -0.032 0.000 0.769 134 P CB 0.033 31.719 31.700 -0.024 0.000 0.807 135 T N -3.681 110.903 114.554 0.050 0.000 2.883 135 T HA 0.378 4.728 4.350 0.000 0.000 0.284 135 T C -0.302 174.565 174.700 0.278 0.000 1.041 135 T CA -0.829 61.338 62.100 0.111 0.000 1.007 135 T CB 0.922 69.849 68.868 0.097 0.000 1.220 135 T HN -0.299 nan 8.240 nan 0.000 0.552 136 D N 1.874 122.419 120.400 0.241 0.000 2.423 136 D HA 0.322 4.962 4.640 0.000 0.000 0.238 136 D C 0.312 176.907 176.300 0.491 0.000 1.142 136 D CA 0.729 54.920 54.000 0.318 0.000 0.884 136 D CB 0.183 41.087 40.800 0.173 0.000 1.199 136 D HN 0.812 nan 8.370 nan 0.000 0.438 137 H N -2.501 116.813 119.070 0.407 0.000 2.967 137 H HA 0.486 5.042 4.556 -0.000 0.000 0.318 137 H C -1.578 173.894 175.328 0.240 0.000 1.375 137 H CA -0.963 55.296 56.048 0.352 0.000 1.132 137 H CB 0.012 29.887 29.762 0.190 0.000 1.848 137 H HN 0.079 nan 8.280 nan 0.000 0.524 138 V N 0.681 120.673 119.914 0.131 0.000 2.459 138 V HA 0.667 4.787 4.120 0.000 0.000 0.295 138 V C 0.563 176.640 176.094 -0.028 0.000 1.029 138 V CA 0.074 62.252 62.300 -0.203 0.000 0.874 138 V CB 1.300 32.944 31.823 -0.298 0.000 0.985 138 V HN 1.021 nan 8.190 nan 0.000 0.438 139 G N 4.218 112.965 108.800 -0.088 0.000 2.563 139 G HA2 0.695 4.655 3.960 0.000 0.000 0.302 139 G HA3 0.695 4.655 3.960 0.000 0.000 0.302 139 G C -1.249 173.645 174.900 -0.010 0.000 1.301 139 G CA -0.649 44.474 45.100 0.039 0.000 0.965 139 G HN 0.420 nan 8.290 nan 0.000 0.480 140 I N 1.941 122.530 120.570 0.032 0.000 2.304 140 I HA 0.298 4.468 4.170 0.000 0.000 0.291 140 I C -0.873 175.269 176.117 0.042 0.000 1.018 140 I CA -0.762 60.565 61.300 0.045 0.000 1.260 140 I CB 1.254 39.288 38.000 0.056 0.000 1.390 140 I HN 0.282 nan 8.210 nan 0.000 0.475 141 D N 6.124 126.554 120.400 0.050 0.000 2.217 141 D HA 0.432 5.072 4.640 0.000 0.000 0.243 141 D C -0.408 175.826 176.300 -0.111 0.000 1.054 141 D CA -0.223 53.788 54.000 0.018 0.000 0.838 141 D CB 2.893 43.791 40.800 0.163 0.000 1.162 141 D HN 0.078 nan 8.370 nan 0.000 0.472 142 V N 3.769 123.564 119.914 -0.199 0.000 2.357 142 V HA 0.200 4.320 4.120 0.000 0.000 0.281 142 V C 0.240 176.088 176.094 -0.410 0.000 1.015 142 V CA -0.878 61.260 62.300 -0.269 0.000 0.827 142 V CB 0.685 32.432 31.823 -0.127 0.000 1.018 142 V HN 0.556 nan 8.190 nan 0.000 0.432 143 N N 1.817 120.045 118.700 -0.787 0.000 2.708 143 N HA -0.189 4.551 4.740 0.000 0.000 0.251 143 N C 0.049 175.267 175.510 -0.487 0.000 1.123 143 N CA 1.633 54.246 53.050 -0.728 0.000 0.739 143 N CB -0.568 37.743 38.487 -0.293 0.000 1.113 143 N HN 0.855 nan 8.380 nan 0.000 0.561 144 S N -1.523 113.893 115.700 -0.473 0.000 2.580 144 S HA 0.370 4.840 4.470 0.000 0.000 0.281 144 S C 0.552 175.187 174.600 0.058 0.000 1.129 144 S CA -0.198 57.956 58.200 -0.076 0.000 0.862 144 S CB 1.203 64.362 63.200 -0.067 0.000 1.090 144 S HN 0.274 nan 8.310 nan 0.000 0.451 145 V N 0.134 120.079 119.914 0.052 0.000 3.573 145 V HA 0.352 4.472 4.120 0.000 0.000 0.270 145 V C 0.633 176.748 176.094 0.034 0.000 1.221 145 V CA 0.974 63.279 62.300 0.008 0.000 1.163 145 V CB -0.430 31.258 31.823 -0.225 0.000 0.847 145 V HN 0.769 nan 8.190 nan 0.000 0.468 146 D N 2.159 122.587 120.400 0.046 0.000 2.483 146 D HA 0.167 4.807 4.640 0.000 0.000 0.220 146 D C 0.257 176.592 176.300 0.058 0.000 1.173 146 D CA 0.309 54.365 54.000 0.094 0.000 0.964 146 D CB 0.272 41.130 40.800 0.097 0.000 1.046 146 D HN 0.419 nan 8.370 nan 0.000 0.517 147 S N 1.653 117.397 115.700 0.074 0.000 2.599 147 S HA -0.053 4.417 4.470 0.000 0.000 0.303 147 S C 1.815 176.435 174.600 0.033 0.000 1.267 147 S CA -0.577 57.658 58.200 0.058 0.000 1.055 147 S CB 1.414 64.666 63.200 0.087 0.000 0.790 147 S HN 0.353 nan 8.310 nan 0.000 0.500 148 V N 2.986 122.913 119.914 0.021 0.000 2.548 148 V HA 0.033 4.153 4.120 0.000 0.000 0.249 148 V C 0.949 177.056 176.094 0.022 0.000 1.055 148 V CA 1.500 63.808 62.300 0.013 0.000 1.065 148 V CB -0.424 31.403 31.823 0.006 0.000 0.681 148 V HN 0.782 nan 8.190 nan 0.000 0.462 149 K N -0.256 120.163 120.400 0.032 0.000 2.572 149 K HA 0.453 4.773 4.320 0.000 0.000 0.263 149 K C -1.002 175.629 176.600 0.051 0.000 0.932 149 K CA -0.210 56.098 56.287 0.036 0.000 0.838 149 K CB 2.209 34.731 32.500 0.036 0.000 1.366 149 K HN 0.202 nan 8.250 nan 0.000 0.425 150 T N -1.098 113.487 114.554 0.052 0.000 2.883 150 T HA 0.683 5.033 4.350 0.000 0.000 0.296 150 T C -1.409 173.342 174.700 0.085 0.000 1.117 150 T CA -0.791 61.360 62.100 0.085 0.000 1.006 150 T CB 1.739 70.647 68.868 0.066 0.000 1.191 150 T HN 0.349 nan 8.240 nan 0.000 0.508 151 V N 1.471 121.464 119.914 0.132 0.000 2.841 151 V HA 0.675 4.795 4.120 0.000 0.000 0.310 151 V C -2.945 173.280 176.094 0.219 0.000 1.090 151 V CA -2.450 59.933 62.300 0.138 0.000 0.930 151 V CB 2.240 34.135 31.823 0.120 0.000 1.014 151 V HN 0.876 nan 8.190 nan 0.000 0.425 152 P HA 0.243 nan 4.420 nan 0.000 0.268 152 P C -1.615 175.902 177.300 0.363 0.000 1.205 152 P CA 0.471 63.719 63.100 0.246 0.000 0.771 152 P CB 0.310 32.104 31.700 0.156 0.000 0.858 153 W N 3.186 124.579 121.300 0.156 0.000 3.042 153 W HA 0.524 5.185 4.660 0.001 0.000 0.342 153 W C -1.759 174.844 176.519 0.140 0.000 1.240 153 W CA -0.558 56.880 57.345 0.155 0.000 1.166 153 W CB 1.392 30.970 29.460 0.197 0.000 1.469 153 W HN 0.177 nan 8.180 nan 0.000 0.579 154 N N 1.809 120.047 118.700 -0.770 0.000 2.461 154 N HA 0.342 5.082 4.740 0.000 0.000 0.284 154 N C -1.851 172.898 175.510 -1.268 0.000 1.049 154 N CA -0.280 52.343 53.050 -0.713 0.000 0.889 154 N CB 2.070 40.345 38.487 -0.353 0.000 1.365 154 N HN 0.304 nan 8.380 nan 0.000 0.499 155 S N 2.985 118.116 115.700 -0.948 0.000 2.416 155 S HA 0.363 4.833 4.470 0.000 0.000 0.287 155 S C -0.581 173.833 174.600 -0.309 0.000 1.139 155 S CA -0.513 57.246 58.200 -0.736 0.000 1.058 155 S CB -0.103 62.936 63.200 -0.268 0.000 0.967 155 S HN 0.354 nan 8.310 nan 0.000 0.495 156 V N 5.455 125.233 119.914 -0.226 0.000 2.383 156 V HA 0.322 4.442 4.120 0.000 0.000 0.275 156 V C 0.723 176.795 176.094 -0.036 0.000 1.036 156 V CA -0.656 61.578 62.300 -0.109 0.000 0.889 156 V CB 1.339 33.106 31.823 -0.093 0.000 0.985 156 V HN 0.901 nan 8.190 nan 0.000 0.459 157 S N 4.215 119.901 115.700 -0.023 0.000 2.546 157 S HA 0.366 4.836 4.470 0.000 0.000 0.290 157 S C 1.426 176.029 174.600 0.005 0.000 1.290 157 S CA 0.783 58.983 58.200 0.000 0.000 1.069 157 S CB 0.094 63.294 63.200 -0.001 0.000 0.846 157 S HN 1.850 nan 8.310 nan 0.000 0.495 158 G N 2.833 111.644 108.800 0.017 0.000 2.189 158 G HA2 -0.186 3.774 3.960 0.000 0.000 0.267 158 G HA3 -0.186 3.774 3.960 0.000 0.000 0.267 158 G C 0.244 175.151 174.900 0.012 0.000 0.975 158 G CA 0.274 45.384 45.100 0.016 0.000 0.644 158 G HN 1.420 nan 8.290 nan 0.000 0.537 159 A N -0.205 122.622 122.820 0.010 0.000 2.327 159 A HA 0.727 5.047 4.320 0.000 0.000 0.283 159 A C 0.391 177.963 177.584 -0.021 0.000 1.127 159 A CA -0.010 52.024 52.037 -0.006 0.000 0.810 159 A CB 1.353 20.345 19.000 -0.014 0.000 1.066 159 A HN 1.056 nan 8.150 nan 0.000 0.492 160 V N 3.422 123.308 119.914 -0.046 0.000 2.432 160 V HA 0.290 4.410 4.120 0.000 0.000 0.271 160 V C 0.009 175.996 176.094 -0.178 0.000 1.046 160 V CA -0.189 62.053 62.300 -0.096 0.000 0.945 160 V CB 1.058 32.846 31.823 -0.058 0.000 0.992 160 V HN 0.593 nan 8.190 nan 0.000 0.471 161 V N 5.854 125.528 119.914 -0.399 0.000 2.435 161 V HA 0.455 4.575 4.120 0.000 0.000 0.290 161 V C 0.036 175.807 176.094 -0.538 0.000 1.030 161 V CA -0.975 61.018 62.300 -0.511 0.000 0.881 161 V CB 1.726 33.024 31.823 -0.875 0.000 0.983 161 V HN 0.798 nan 8.190 nan 0.000 0.445 162 K N 3.088 123.296 120.400 -0.319 0.000 2.182 162 K HA 0.794 5.114 4.320 0.000 0.000 0.262 162 K C -1.340 175.073 176.600 -0.311 0.000 0.957 162 K CA -0.593 55.531 56.287 -0.272 0.000 0.842 162 K CB 2.206 34.617 32.500 -0.149 0.000 1.099 162 K HN 0.469 nan 8.250 nan 0.000 0.438 163 V N 1.848 121.480 119.914 -0.471 0.000 2.638 163 V HA 0.372 4.492 4.120 0.000 0.000 0.306 163 V C -0.546 175.261 176.094 -0.479 0.000 1.052 163 V CA -0.832 61.158 62.300 -0.517 0.000 0.885 163 V CB 2.098 33.402 31.823 -0.864 0.000 0.999 163 V HN 0.766 nan 8.190 nan 0.000 0.424 164 T N 3.683 118.105 114.554 -0.219 0.000 2.824 164 T HA 0.678 5.028 4.350 0.000 0.000 0.282 164 T C -0.690 173.999 174.700 -0.019 0.000 0.993 164 T CA -0.408 61.624 62.100 -0.113 0.000 0.967 164 T CB 1.737 70.569 68.868 -0.061 0.000 0.960 164 T HN 0.399 nan 8.240 nan 0.000 0.441 165 V N 4.853 124.800 119.914 0.054 0.000 2.531 165 V HA 0.568 4.688 4.120 0.000 0.000 0.301 165 V C -0.539 175.630 176.094 0.125 0.000 1.034 165 V CA -0.786 61.614 62.300 0.166 0.000 0.865 165 V CB 1.667 33.710 31.823 0.366 0.000 0.995 165 V HN 0.792 nan 8.190 nan 0.000 0.424 166 I N 4.735 125.330 120.570 0.043 0.000 2.465 166 I HA 0.443 4.613 4.170 0.000 0.000 0.291 166 I C -1.441 174.579 176.117 -0.161 0.000 1.014 166 I CA -0.802 60.454 61.300 -0.074 0.000 1.093 166 I CB 1.967 39.924 38.000 -0.072 0.000 1.267 166 I HN 0.609 nan 8.210 nan 0.000 0.431 167 Y N 5.239 125.196 120.300 -0.570 0.000 2.328 167 Y HA 0.358 4.908 4.550 -0.000 0.000 0.333 167 Y C -0.698 174.994 175.900 -0.347 0.000 0.958 167 Y CA -1.032 56.706 58.100 -0.604 0.000 1.167 167 Y CB 1.259 38.935 38.460 -1.306 0.000 1.151 167 Y HN 0.524 nan 8.280 nan 0.000 0.470 168 D N 3.201 123.155 120.400 -0.744 0.000 2.359 168 D HA 0.154 4.795 4.640 0.000 0.000 0.230 168 D C 0.940 176.847 176.300 -0.654 0.000 1.118 168 D CA 0.245 53.938 54.000 -0.511 0.000 0.844 168 D CB 1.264 41.873 40.800 -0.319 0.000 1.059 168 D HN 0.576 nan 8.370 nan 0.000 0.493 169 S N 2.334 117.812 115.700 -0.371 0.000 2.370 169 S HA -0.252 4.218 4.470 0.000 0.000 0.226 169 S C 2.014 176.533 174.600 -0.135 0.000 1.033 169 S CA 1.333 59.430 58.200 -0.172 0.000 1.011 169 S CB -0.536 62.688 63.200 0.041 0.000 0.852 169 S HN 0.390 nan 8.310 nan 0.000 0.457 170 S N 1.951 117.579 115.700 -0.120 0.000 2.359 170 S HA -0.149 4.321 4.470 0.000 0.000 0.224 170 S C 2.094 176.636 174.600 -0.096 0.000 1.035 170 S CA 2.236 60.386 58.200 -0.082 0.000 1.018 170 S CB -1.174 61.984 63.200 -0.070 0.000 0.876 170 S HN 0.918 nan 8.310 nan 0.000 0.448 171 T N -1.729 112.739 114.554 -0.145 0.000 3.081 171 T HA 0.298 4.648 4.350 0.000 0.000 0.250 171 T C 0.570 175.188 174.700 -0.138 0.000 1.100 171 T CA 0.321 62.347 62.100 -0.123 0.000 1.038 171 T CB -0.406 68.392 68.868 -0.118 0.000 0.962 171 T HN 0.542 nan 8.240 nan 0.000 0.516 172 K N 0.969 121.230 120.400 -0.231 0.000 3.088 172 K HA -0.129 4.191 4.320 0.000 0.000 0.273 172 K C -0.618 175.897 176.600 -0.142 0.000 1.111 172 K CA 0.734 56.920 56.287 -0.168 0.000 0.803 172 K CB -2.387 30.138 32.500 0.043 0.000 1.226 172 K HN 0.454 nan 8.250 nan 0.000 0.485 173 T N 1.181 115.546 114.554 -0.316 0.000 2.806 173 T HA 0.427 4.777 4.350 0.000 0.000 0.290 173 T C -0.346 174.298 174.700 -0.093 0.000 0.966 173 T CA -0.639 61.379 62.100 -0.137 0.000 1.060 173 T CB 1.194 69.989 68.868 -0.122 0.000 0.927 173 T HN 0.181 nan 8.240 nan 0.000 0.485 174 L N 4.551 125.859 121.223 0.142 0.000 2.294 174 L HA 0.586 4.926 4.340 0.000 0.000 0.283 174 L C -0.196 176.751 176.870 0.128 0.000 1.015 174 L CA -0.158 54.827 54.840 0.242 0.000 0.831 174 L CB 0.878 43.133 42.059 0.326 0.000 1.217 174 L HN 0.688 nan 8.230 nan 0.000 0.420 175 S N 3.920 119.673 115.700 0.088 0.000 2.500 175 S HA 0.894 5.364 4.470 0.000 0.000 0.301 175 S C -0.747 173.909 174.600 0.092 0.000 1.092 175 S CA -0.790 57.451 58.200 0.069 0.000 1.030 175 S CB 1.835 65.050 63.200 0.024 0.000 1.031 175 S HN 0.348 nan 8.310 nan 0.000 0.483 176 V N 1.330 121.300 119.914 0.094 0.000 2.604 176 V HA 0.868 4.988 4.120 0.000 0.000 0.305 176 V C -0.114 176.022 176.094 0.071 0.000 1.043 176 V CA -0.755 61.608 62.300 0.106 0.000 0.888 176 V CB 1.630 33.537 31.823 0.140 0.000 0.995 176 V HN 1.214 nan 8.190 nan 0.000 0.429 177 A N 4.091 126.942 122.820 0.051 0.000 2.311 177 A HA 0.830 5.150 4.320 0.000 0.000 0.306 177 A C -0.934 176.664 177.584 0.023 0.000 1.189 177 A CA -0.505 51.552 52.037 0.034 0.000 0.791 177 A CB 1.399 20.407 19.000 0.012 0.000 1.172 177 A HN 0.678 nan 8.150 nan 0.000 0.481 178 V N 2.511 122.456 119.914 0.052 0.000 2.370 178 V HA 0.458 4.578 4.120 0.000 0.000 0.283 178 V C 0.113 176.249 176.094 0.070 0.000 1.023 178 V CA -0.300 62.031 62.300 0.051 0.000 0.857 178 V CB 1.592 33.464 31.823 0.080 0.000 0.985 178 V HN 0.854 nan 8.190 nan 0.000 0.443 179 T N 4.995 119.559 114.554 0.017 0.000 2.801 179 T HA 0.338 4.688 4.350 0.000 0.000 0.306 179 T C 0.178 174.906 174.700 0.046 0.000 1.020 179 T CA -0.397 61.720 62.100 0.029 0.000 0.948 179 T CB 0.194 69.052 68.868 -0.016 0.000 0.962 179 T HN 0.674 nan 8.240 nan 0.000 0.465 180 N N 1.702 120.472 118.700 0.116 0.000 2.317 180 N HA 0.122 4.862 4.740 0.000 0.000 0.245 180 N C 1.230 176.762 175.510 0.036 0.000 1.294 180 N CA -0.479 52.643 53.050 0.119 0.000 0.924 180 N CB 0.441 39.017 38.487 0.149 0.000 1.186 180 N HN 0.518 nan 8.380 nan 0.000 0.495 181 D N -0.187 120.222 120.400 0.014 0.000 2.123 181 D HA -0.184 4.456 4.640 0.000 0.000 0.196 181 D C 0.872 177.171 176.300 -0.000 0.000 0.992 181 D CA 1.363 55.360 54.000 -0.006 0.000 0.833 181 D CB -0.215 40.576 40.800 -0.014 0.000 0.954 181 D HN 0.742 nan 8.370 nan 0.000 0.455 182 N N -1.690 117.013 118.700 0.005 0.000 2.575 182 N HA 0.019 4.759 4.740 0.000 0.000 0.192 182 N C 1.319 176.836 175.510 0.013 0.000 1.200 182 N CA 0.624 53.678 53.050 0.006 0.000 0.897 182 N CB 0.348 38.837 38.487 0.004 0.000 0.990 182 N HN 0.263 nan 8.380 nan 0.000 0.449 183 G N 0.134 108.944 108.800 0.017 0.000 2.241 183 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 183 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 183 G C -0.429 174.490 174.900 0.031 0.000 0.998 183 G CA 0.164 45.275 45.100 0.018 0.000 0.621 183 G HN 0.455 nan 8.290 nan 0.000 0.519 184 D N 1.139 121.565 120.400 0.043 0.000 2.362 184 D HA 0.523 5.163 4.640 0.000 0.000 0.242 184 D C 1.151 177.500 176.300 0.082 0.000 1.132 184 D CA 0.580 54.615 54.000 0.059 0.000 0.907 184 D CB 1.133 41.973 40.800 0.066 0.000 1.195 184 D HN 0.821 nan 8.370 nan 0.000 0.429 185 I N -2.464 118.155 120.570 0.081 0.000 2.693 185 I HA 0.572 4.742 4.170 0.000 0.000 0.303 185 I C -0.482 175.707 176.117 0.119 0.000 1.025 185 I CA -0.587 60.769 61.300 0.092 0.000 1.086 185 I CB 2.259 40.294 38.000 0.058 0.000 1.268 185 I HN -0.044 nan 8.210 nan 0.000 0.440 186 T N 2.872 117.512 114.554 0.142 0.000 2.848 186 T HA 0.589 4.939 4.350 0.000 0.000 0.285 186 T C -0.234 174.528 174.700 0.104 0.000 0.995 186 T CA -0.552 61.641 62.100 0.155 0.000 0.970 186 T CB 1.684 70.706 68.868 0.257 0.000 0.976 186 T HN 0.919 nan 8.240 nan 0.000 0.441 187 T N 0.625 115.231 114.554 0.086 0.000 2.924 187 T HA 0.872 5.222 4.350 0.000 0.000 0.291 187 T C -0.695 174.042 174.700 0.062 0.000 1.045 187 T CA -0.943 61.197 62.100 0.066 0.000 1.015 187 T CB 1.717 70.616 68.868 0.052 0.000 1.103 187 T HN 0.681 nan 8.240 nan 0.000 0.496 188 I N 0.471 121.074 120.570 0.055 0.000 2.731 188 I HA 0.636 4.806 4.170 0.000 0.000 0.289 188 I C -1.697 174.454 176.117 0.056 0.000 1.399 188 I CA -0.731 60.601 61.300 0.053 0.000 1.048 188 I CB 1.411 39.438 38.000 0.046 0.000 1.345 188 I HN 1.191 nan 8.210 nan 0.000 0.425 189 A N 5.342 128.193 122.820 0.051 0.000 2.469 189 A HA 0.925 5.245 4.320 0.000 0.000 0.299 189 A C -1.361 176.255 177.584 0.053 0.000 1.098 189 A CA -0.460 51.609 52.037 0.053 0.000 0.737 189 A CB 2.086 21.106 19.000 0.034 0.000 1.312 189 A HN 0.633 nan 8.150 nan 0.000 0.414 190 Q N 0.358 120.197 119.800 0.065 0.000 2.378 190 Q HA 0.454 4.794 4.340 0.000 0.000 0.262 190 Q C -2.008 174.040 176.000 0.079 0.000 0.978 190 Q CA -0.378 55.463 55.803 0.063 0.000 0.918 190 Q CB 1.797 30.575 28.738 0.067 0.000 1.415 190 Q HN 0.755 nan 8.270 nan 0.000 0.409 191 V N 3.882 123.831 119.914 0.057 0.000 2.521 191 V HA 0.485 4.605 4.120 0.000 0.000 0.286 191 V C -0.413 175.737 176.094 0.093 0.000 1.034 191 V CA -0.023 62.316 62.300 0.065 0.000 1.045 191 V CB 1.035 32.876 31.823 0.030 0.000 0.974 191 V HN 0.610 nan 8.190 nan 0.000 0.480 192 V N 4.294 124.305 119.914 0.162 0.000 2.567 192 V HA 0.290 4.410 4.120 0.000 0.000 0.298 192 V C -0.386 175.819 176.094 0.185 0.000 1.047 192 V CA -0.801 61.586 62.300 0.145 0.000 0.880 192 V CB 1.982 33.887 31.823 0.137 0.000 1.009 192 V HN 0.824 nan 8.190 nan 0.000 0.429 193 D N 4.294 124.754 120.400 0.100 0.000 2.383 193 D HA 0.225 4.865 4.640 0.000 0.000 0.245 193 D C 1.139 177.475 176.300 0.060 0.000 1.263 193 D CA 0.111 54.163 54.000 0.086 0.000 0.936 193 D CB 1.141 41.949 40.800 0.014 0.000 1.053 193 D HN 0.480 nan 8.370 nan 0.000 0.507 194 L N 3.371 124.659 121.223 0.108 0.000 2.083 194 L HA -0.176 4.164 4.340 0.000 0.000 0.209 194 L C 2.421 179.326 176.870 0.059 0.000 1.083 194 L CA 1.061 55.941 54.840 0.068 0.000 0.752 194 L CB -0.212 41.883 42.059 0.061 0.000 0.899 194 L HN 0.360 nan 8.230 nan 0.000 0.433 195 K N 0.436 120.765 120.400 -0.118 0.000 2.148 195 K HA -0.144 4.176 4.320 0.000 0.000 0.204 195 K C 1.999 178.357 176.600 -0.404 0.000 1.050 195 K CA 1.230 57.121 56.287 -0.660 0.000 0.942 195 K CB -0.016 31.898 32.500 -0.976 0.000 0.724 195 K HN 0.259 nan 8.250 nan 0.000 0.446 196 A N 0.624 123.325 122.820 -0.198 0.000 2.067 196 A HA -0.023 4.297 4.320 0.000 0.000 0.217 196 A C 1.517 179.087 177.584 -0.024 0.000 1.156 196 A CA 0.901 52.868 52.037 -0.117 0.000 0.683 196 A CB -0.003 18.946 19.000 -0.085 0.000 0.808 196 A HN 0.143 nan 8.150 nan 0.000 0.455 197 K N -1.130 119.283 120.400 0.022 0.000 2.335 197 K HA 0.400 4.720 4.320 0.000 0.000 0.195 197 K C 0.127 176.851 176.600 0.206 0.000 1.058 197 K CA 0.327 56.660 56.287 0.078 0.000 0.988 197 K CB 0.168 32.684 32.500 0.028 0.000 0.880 197 K HN 0.422 nan 8.250 nan 0.000 0.513 198 L N 1.953 123.300 121.223 0.207 0.000 2.309 198 L HA 0.430 4.770 4.340 0.000 0.000 0.261 198 L C -2.411 174.687 176.870 0.378 0.000 1.021 198 L CA -2.306 52.651 54.840 0.195 0.000 0.823 198 L CB 2.270 44.355 42.059 0.044 0.000 1.366 198 L HN -0.152 nan 8.230 nan 0.000 0.423 199 P HA 0.128 nan 4.420 nan 0.000 0.274 199 P C -0.098 177.108 177.300 -0.157 0.000 1.256 199 P CA -0.311 62.893 63.100 0.173 0.000 0.795 199 P CB 0.887 32.605 31.700 0.030 0.000 1.038 200 E N 0.105 119.910 120.200 -0.660 0.000 2.070 200 E HA -0.188 4.163 4.350 0.000 0.000 0.197 200 E C 0.272 176.472 176.600 -0.667 0.000 1.004 200 E CA 1.444 57.040 56.400 -1.339 0.000 0.805 200 E CB -0.076 29.006 29.700 -1.029 0.000 0.744 200 E HN 0.394 nan 8.360 nan 0.000 0.451 201 R N 0.221 120.500 120.500 -0.368 0.000 2.445 201 R HA 0.336 4.676 4.340 0.000 0.000 0.308 201 R C -0.482 175.708 176.300 -0.184 0.000 0.961 201 R CA -0.457 55.512 56.100 -0.220 0.000 0.862 201 R CB 1.987 32.191 30.300 -0.161 0.000 1.144 201 R HN -0.061 nan 8.270 nan 0.000 0.447 202 V N -1.515 118.300 119.914 -0.165 0.000 3.158 202 V HA 0.663 4.783 4.120 0.000 0.000 0.311 202 V C -0.781 175.187 176.094 -0.209 0.000 1.181 202 V CA -1.141 61.017 62.300 -0.237 0.000 1.054 202 V CB 2.388 33.992 31.823 -0.365 0.000 1.085 202 V HN 0.588 nan 8.190 nan 0.000 0.446 203 K N 0.553 120.759 120.400 -0.324 0.000 2.371 203 K HA 0.693 5.013 4.320 0.000 0.000 0.251 203 K C -1.896 174.401 176.600 -0.505 0.000 0.934 203 K CA -0.343 55.794 56.287 -0.250 0.000 0.798 203 K CB 2.299 34.665 32.500 -0.223 0.000 1.204 203 K HN 0.589 nan 8.250 nan 0.000 0.427 204 F N 0.114 119.868 119.950 -0.326 0.000 2.470 204 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 204 F C 0.897 176.448 175.800 -0.416 0.000 1.072 204 F CA -0.033 57.706 58.000 -0.436 0.000 0.989 204 F CB 2.239 41.128 39.000 -0.185 0.000 1.193 204 F HN 0.677 nan 8.300 nan 0.000 0.481 205 G N 0.752 109.146 108.800 -0.677 0.000 2.428 205 G HA2 0.530 4.490 3.960 0.000 0.000 0.304 205 G HA3 0.530 4.490 3.960 0.000 0.000 0.304 205 G C -2.230 172.153 174.900 -0.862 0.000 1.303 205 G CA -0.788 43.903 45.100 -0.681 0.000 0.825 205 G HN 0.309 nan 8.290 nan 0.000 0.484 206 F N -0.197 119.655 119.950 -0.165 0.000 2.593 206 F HA 0.865 5.392 4.527 0.000 0.000 0.320 206 F C 0.503 176.331 175.800 0.046 0.000 1.060 206 F CA -0.739 57.225 58.000 -0.059 0.000 0.940 206 F CB 2.710 41.528 39.000 -0.303 0.000 1.268 206 F HN 0.585 nan 8.300 nan 0.000 0.475 207 S N 0.769 116.536 115.700 0.112 0.000 2.550 207 S HA 0.923 5.393 4.470 0.000 0.000 0.270 207 S C -1.593 172.878 174.600 -0.216 0.000 1.145 207 S CA -0.253 57.871 58.200 -0.127 0.000 0.852 207 S CB 1.550 64.501 63.200 -0.415 0.000 1.119 207 S HN 1.151 nan 8.310 nan 0.000 0.465 208 A N 1.731 124.372 122.820 -0.298 0.000 2.609 208 A HA 0.951 5.271 4.320 0.000 0.000 0.291 208 A C -0.699 176.639 177.584 -0.411 0.000 1.096 208 A CA -0.250 51.498 52.037 -0.483 0.000 0.684 208 A CB 1.348 19.840 19.000 -0.846 0.000 1.282 208 A HN 1.819 nan 8.150 nan 0.000 0.412 209 S N -0.865 114.593 115.700 -0.403 0.000 2.615 209 S HA 0.929 5.399 4.470 0.000 0.000 0.269 209 S C -0.197 174.341 174.600 -0.103 0.000 1.161 209 S CA -0.189 57.882 58.200 -0.214 0.000 0.817 209 S CB 1.199 64.297 63.200 -0.169 0.000 1.131 209 S HN 2.300 nan 8.310 nan 0.000 0.467 210 G N -0.025 108.737 108.800 -0.063 0.000 2.766 210 G HA2 0.758 4.718 3.960 0.000 0.000 0.288 210 G HA3 0.758 4.718 3.960 0.000 0.000 0.288 210 G C -0.444 174.420 174.900 -0.060 0.000 1.408 210 G CA -0.179 44.901 45.100 -0.033 0.000 0.852 210 G HN 1.415 nan 8.290 nan 0.000 0.487 211 S N -1.191 114.469 115.700 -0.066 0.000 3.012 211 S HA 0.500 4.970 4.470 0.000 0.000 0.254 211 S C 1.353 175.931 174.600 -0.037 0.000 1.030 211 S CA -0.446 57.719 58.200 -0.058 0.000 1.053 211 S CB 0.529 63.678 63.200 -0.085 0.000 1.286 211 S HN 0.554 nan 8.310 nan 0.000 0.633 212 L N 0.160 121.379 121.223 -0.007 0.000 2.084 212 L HA 0.279 4.619 4.340 0.000 0.000 0.202 212 L C 2.198 179.150 176.870 0.136 0.000 1.074 212 L CA 1.586 56.450 54.840 0.041 0.000 0.757 212 L CB -0.878 41.203 42.059 0.038 0.000 0.918 212 L HN 0.885 nan 8.230 nan 0.000 0.444 213 G N -1.141 107.728 108.800 0.114 0.000 2.744 213 G HA2 0.083 4.043 3.960 0.000 0.000 0.211 213 G HA3 0.083 4.043 3.960 0.000 0.000 0.211 213 G C 0.662 175.705 174.900 0.238 0.000 1.146 213 G CA 0.421 45.642 45.100 0.201 0.000 0.787 213 G HN 0.442 nan 8.290 nan 0.000 0.534 214 G N 0.391 109.233 108.800 0.069 0.000 2.347 214 G HA2 0.633 4.593 3.960 0.000 0.000 0.314 214 G HA3 0.633 4.593 3.960 0.000 0.000 0.314 214 G C -0.562 174.333 174.900 -0.008 0.000 1.126 214 G CA -0.657 44.455 45.100 0.019 0.000 0.929 214 G HN 0.251 nan 8.290 nan 0.000 0.441 215 R N 1.422 121.923 120.500 0.002 0.000 2.643 215 R HA 0.547 4.887 4.340 0.000 0.000 0.269 215 R C -0.846 175.418 176.300 -0.061 0.000 1.037 215 R CA -0.873 55.158 56.100 -0.114 0.000 0.894 215 R CB 2.418 32.440 30.300 -0.462 0.000 1.238 215 R HN 0.796 nan 8.270 nan 0.000 0.459 216 Q N 1.364 121.100 119.800 -0.107 0.000 2.738 216 Q HA 0.441 4.781 4.340 0.000 0.000 0.301 216 Q C -1.292 174.539 176.000 -0.282 0.000 0.901 216 Q CA -0.977 54.721 55.803 -0.176 0.000 0.756 216 Q CB 1.262 29.875 28.738 -0.208 0.000 1.463 216 Q HN 0.486 nan 8.270 nan 0.000 0.432 217 I N 1.925 122.357 120.570 -0.230 0.000 2.352 217 I HA 0.242 4.412 4.170 0.000 0.000 0.290 217 I C -0.808 175.160 176.117 -0.249 0.000 1.036 217 I CA -0.344 60.860 61.300 -0.160 0.000 1.336 217 I CB 0.360 38.325 38.000 -0.060 0.000 1.407 217 I HN 0.503 nan 8.210 nan 0.000 0.497 218 H N 6.809 125.878 119.070 -0.003 0.000 2.638 218 H HA 0.602 5.158 4.556 0.000 0.000 0.317 218 H C -0.875 174.440 175.328 -0.022 0.000 1.006 218 H CA -0.450 55.590 56.048 -0.013 0.000 1.222 218 H CB 1.041 30.772 29.762 -0.052 0.000 1.419 218 H HN 0.383 nan 8.280 nan 0.000 0.489 219 L N 4.049 125.337 121.223 0.108 0.000 2.386 219 L HA 0.449 4.789 4.340 0.000 0.000 0.271 219 L C -0.750 176.141 176.870 0.035 0.000 0.993 219 L CA -0.933 53.942 54.840 0.058 0.000 0.819 219 L CB 2.071 44.173 42.059 0.072 0.000 1.294 219 L HN 0.509 nan 8.230 nan 0.000 0.414 220 I N 2.662 123.187 120.570 -0.075 0.000 2.339 220 I HA 0.337 4.507 4.170 0.000 0.000 0.290 220 I C 0.863 177.033 176.117 0.089 0.000 0.994 220 I CA -0.090 61.114 61.300 -0.161 0.000 1.191 220 I CB 1.591 39.252 38.000 -0.566 0.000 1.343 220 I HN 0.719 nan 8.210 nan 0.000 0.458 221 R N 3.051 123.663 120.500 0.185 0.000 2.128 221 R HA 0.124 4.464 4.340 0.000 0.000 0.211 221 R C 0.359 176.883 176.300 0.374 0.000 1.067 221 R CA 0.489 56.744 56.100 0.257 0.000 1.010 221 R CB 0.332 30.722 30.300 0.151 0.000 0.922 221 R HN 0.794 nan 8.270 nan 0.000 0.457 222 S N -1.714 114.227 115.700 0.402 0.000 2.656 222 S HA 0.530 5.000 4.470 0.000 0.000 0.273 222 S C -2.108 172.902 174.600 0.683 0.000 1.168 222 S CA -0.954 57.506 58.200 0.434 0.000 0.817 222 S CB 2.142 65.494 63.200 0.254 0.000 1.146 222 S HN 0.273 nan 8.310 nan 0.000 0.475 223 W N 1.798 123.383 121.300 0.475 0.000 4.117 223 W HA 0.555 5.215 4.660 0.000 0.000 0.297 223 W C -1.469 175.369 176.519 0.532 0.000 1.208 223 W CA -0.272 57.434 57.345 0.601 0.000 1.327 223 W CB 0.947 30.904 29.460 0.828 0.000 1.178 223 W HN 1.214 nan 8.180 nan 0.000 0.457 224 S N 4.643 120.588 115.700 0.408 0.000 2.532 224 S HA 0.912 5.382 4.470 0.000 0.000 0.301 224 S C -1.392 173.095 174.600 -0.189 0.000 1.083 224 S CA -0.545 57.659 58.200 0.007 0.000 1.025 224 S CB 2.681 65.889 63.200 0.014 0.000 1.056 224 S HN 0.757 nan 8.310 nan 0.000 0.494 225 F N 0.553 119.981 119.950 -0.871 0.000 2.628 225 F HA 0.649 5.176 4.527 -0.000 0.000 0.309 225 F C -1.444 173.847 175.800 -0.849 0.000 1.108 225 F CA -0.046 57.368 58.000 -0.976 0.000 0.971 225 F CB 1.944 39.911 39.000 -1.722 0.000 1.279 225 F HN 0.749 nan 8.300 nan 0.000 0.441 226 T N 3.368 117.236 114.554 -1.144 0.000 3.071 226 T HA 0.575 4.925 4.350 0.000 0.000 0.311 226 T C -1.377 172.837 174.700 -0.809 0.000 1.042 226 T CA -0.807 60.850 62.100 -0.739 0.000 1.028 226 T CB 1.468 70.106 68.868 -0.383 0.000 1.068 226 T HN 0.709 nan 8.240 nan 0.000 0.451 227 S N 1.667 117.089 115.700 -0.463 0.000 2.526 227 S HA 0.843 5.313 4.470 0.000 0.000 0.293 227 S C -0.805 173.781 174.600 -0.024 0.000 1.092 227 S CA -0.753 57.344 58.200 -0.172 0.000 0.980 227 S CB 1.956 65.170 63.200 0.023 0.000 1.048 227 S HN 0.507 nan 8.310 nan 0.000 0.483 228 T N 3.191 117.765 114.554 0.034 0.000 2.881 228 T HA 0.532 4.882 4.350 0.000 0.000 0.291 228 T C -1.295 173.457 174.700 0.088 0.000 0.990 228 T CA -0.447 61.678 62.100 0.041 0.000 0.976 228 T CB 1.098 69.971 68.868 0.008 0.000 0.970 228 T HN 0.709 nan 8.240 nan 0.000 0.438 229 L N 5.203 126.482 121.223 0.092 0.000 2.305 229 L HA 0.600 4.940 4.340 0.000 0.000 0.284 229 L C -0.800 176.119 176.870 0.082 0.000 1.013 229 L CA -0.754 54.153 54.840 0.112 0.000 0.819 229 L CB 0.616 42.750 42.059 0.125 0.000 1.227 229 L HN 0.495 nan 8.230 nan 0.000 0.417 230 I N 4.584 125.202 120.570 0.080 0.000 2.452 230 I HA 0.158 4.328 4.170 0.000 0.000 0.287 230 I C 0.724 176.880 176.117 0.066 0.000 1.079 230 I CA 0.135 61.470 61.300 0.060 0.000 1.387 230 I CB 0.690 38.720 38.000 0.050 0.000 1.404 230 I HN 0.763 nan 8.210 nan 0.000 0.522 231 T N 1.449 116.035 114.554 0.053 0.000 3.278 231 T HA 0.433 4.783 4.350 0.000 0.000 0.246 231 T C 0.167 174.893 174.700 0.042 0.000 1.281 231 T CA -0.578 61.554 62.100 0.053 0.000 1.281 231 T CB 0.241 69.137 68.868 0.046 0.000 1.064 231 T HN 0.736 nan 8.240 nan 0.000 0.628 232 T N 0.000 114.579 114.554 0.041 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.120 62.100 0.033 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658