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 1v6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.005 121.232 120.200 0.045 0.000 2.101 2 E HA 0.572 4.922 4.350 -0.000 0.000 0.260 2 E C -0.824 175.813 176.600 0.061 0.000 0.897 2 E CA -0.135 56.296 56.400 0.052 0.000 0.744 2 E CB 0.918 30.654 29.700 0.061 0.000 1.140 2 E HN 0.576 nan 8.360 nan 0.000 0.419 3 T N 2.576 117.159 114.554 0.048 0.000 2.888 3 T HA 0.458 4.808 4.350 -0.000 0.000 0.284 3 T C -0.873 173.862 174.700 0.058 0.000 1.017 3 T CA -0.553 61.573 62.100 0.043 0.000 1.022 3 T CB 1.618 70.491 68.868 0.010 0.000 1.013 3 T HN 0.202 nan 8.240 nan 0.000 0.465 4 V N 3.200 123.159 119.914 0.075 0.000 2.482 4 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 4 V C -0.501 175.623 176.094 0.050 0.000 1.026 4 V CA -0.729 61.634 62.300 0.105 0.000 0.856 4 V CB 1.653 33.584 31.823 0.180 0.000 1.001 4 V HN 1.070 nan 8.190 nan 0.000 0.424 5 S N 5.083 120.777 115.700 -0.011 0.000 2.540 5 S HA 0.950 5.420 4.470 -0.000 0.000 0.275 5 S C -1.053 173.460 174.600 -0.145 0.000 1.123 5 S CA -0.682 57.414 58.200 -0.174 0.000 0.907 5 S CB 2.238 65.331 63.200 -0.177 0.000 1.081 5 S HN 0.910 nan 8.310 nan 0.000 0.476 6 F N -0.407 119.346 119.950 -0.329 0.000 2.645 6 F HA 0.869 5.396 4.527 -0.000 0.000 0.310 6 F C -1.112 174.363 175.800 -0.542 0.000 1.102 6 F CA -1.027 56.679 58.000 -0.489 0.000 0.952 6 F CB 1.395 39.987 39.000 -0.679 0.000 1.326 6 F HN 0.685 nan 8.300 nan 0.000 0.456 7 N N 0.938 119.397 118.700 -0.402 0.000 2.519 7 N HA 0.528 5.267 4.740 -0.000 0.000 0.291 7 N C -2.383 172.861 175.510 -0.443 0.000 1.107 7 N CA -0.468 52.378 53.050 -0.341 0.000 0.904 7 N CB 1.191 39.553 38.487 -0.209 0.000 1.500 7 N HN 0.588 nan 8.380 nan 0.000 0.510 8 F N 2.308 122.268 119.950 0.017 0.000 2.403 8 F HA 0.469 4.996 4.527 0.000 0.000 0.355 8 F C 1.216 176.886 175.800 -0.216 0.000 1.119 8 F CA -0.845 57.046 58.000 -0.183 0.000 1.007 8 F CB 1.577 40.341 39.000 -0.393 0.000 1.194 8 F HN 0.463 nan 8.300 nan 0.000 0.443 9 N N 1.013 119.692 118.700 -0.036 0.000 2.299 9 N HA 0.039 4.779 4.740 -0.000 0.000 0.187 9 N C -0.274 175.193 175.510 -0.072 0.000 1.099 9 N CA 0.319 53.356 53.050 -0.023 0.000 0.867 9 N CB 0.580 39.063 38.487 -0.006 0.000 0.974 9 N HN 0.596 nan 8.380 nan 0.000 0.477 10 S N -0.891 114.679 115.700 -0.216 0.000 2.578 10 S HA 0.589 5.059 4.470 -0.000 0.000 0.272 10 S C -1.350 173.018 174.600 -0.386 0.000 1.145 10 S CA -0.916 57.172 58.200 -0.186 0.000 0.835 10 S CB 0.894 64.091 63.200 -0.005 0.000 1.104 10 S HN -0.059 nan 8.310 nan 0.000 0.458 11 F N 1.228 121.259 119.950 0.134 0.000 2.575 11 F HA 0.884 5.411 4.527 -0.000 0.000 0.330 11 F C 0.682 176.549 175.800 0.112 0.000 1.056 11 F CA -0.295 57.770 58.000 0.108 0.000 0.964 11 F CB 2.343 41.387 39.000 0.073 0.000 1.258 11 F HN 0.964 nan 8.300 nan 0.000 0.484 12 S N -1.123 114.767 115.700 0.316 0.000 2.556 12 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 12 S C -1.333 173.409 174.600 0.237 0.000 1.135 12 S CA -1.220 57.106 58.200 0.211 0.000 0.858 12 S CB 1.726 65.016 63.200 0.150 0.000 1.114 12 S HN 0.594 nan 8.310 nan 0.000 0.468 13 E N 0.111 120.407 120.200 0.159 0.000 2.373 13 E HA 0.497 4.847 4.350 -0.000 0.000 0.263 13 E C 1.097 177.789 176.600 0.153 0.000 1.073 13 E CA 0.056 56.555 56.400 0.165 0.000 0.894 13 E CB 0.443 30.167 29.700 0.040 0.000 1.008 13 E HN 1.251 nan 8.360 nan 0.000 0.420 14 G N 2.462 111.363 108.800 0.168 0.000 2.225 14 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 14 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 14 G C 0.196 175.150 174.900 0.089 0.000 0.988 14 G CA 0.265 45.428 45.100 0.106 0.000 0.625 14 G HN 0.669 nan 8.290 nan 0.000 0.527 15 N N 1.822 120.590 118.700 0.114 0.000 2.438 15 N HA 0.321 5.061 4.740 -0.000 0.000 0.267 15 N C -0.326 175.192 175.510 0.014 0.000 1.222 15 N CA -0.839 52.260 53.050 0.082 0.000 0.930 15 N CB 1.080 39.643 38.487 0.127 0.000 1.083 15 N HN 0.132 nan 8.380 nan 0.000 0.476 16 P HA -0.086 nan 4.420 nan 0.000 0.230 16 P C 0.499 177.722 177.300 -0.129 0.000 1.158 16 P CA 0.642 63.706 63.100 -0.059 0.000 0.769 16 P CB 0.191 31.866 31.700 -0.042 0.000 0.807 17 A N -0.478 122.282 122.820 -0.100 0.000 2.167 17 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 17 A C 1.128 178.532 177.584 -0.300 0.000 1.151 17 A CA 0.570 52.488 52.037 -0.198 0.000 0.735 17 A CB -0.357 18.676 19.000 0.055 0.000 0.802 17 A HN 0.078 nan 8.150 nan 0.000 0.467 18 I N 0.364 120.767 120.570 -0.277 0.000 2.465 18 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 18 I C -0.889 174.892 176.117 -0.560 0.000 1.014 18 I CA -0.568 60.461 61.300 -0.451 0.000 1.093 18 I CB 1.237 38.886 38.000 -0.584 0.000 1.267 18 I HN 0.173 nan 8.210 nan 0.000 0.431 19 N N 5.277 123.663 118.700 -0.523 0.000 2.400 19 N HA 0.536 5.276 4.740 -0.000 0.000 0.288 19 N C -1.349 173.886 175.510 -0.459 0.000 1.024 19 N CA -0.447 52.371 53.050 -0.387 0.000 0.894 19 N CB 1.571 39.927 38.487 -0.218 0.000 1.173 19 N HN 0.233 nan 8.380 nan 0.000 0.487 20 F N 1.390 121.305 119.950 -0.058 0.000 2.436 20 F HA 0.382 4.909 4.527 -0.000 0.000 0.340 20 F C 0.315 176.086 175.800 -0.048 0.000 1.113 20 F CA -0.533 57.432 58.000 -0.058 0.000 1.022 20 F CB 1.511 40.475 39.000 -0.061 0.000 1.128 20 F HN 0.186 nan 8.300 nan 0.000 0.466 21 Q N 1.579 121.469 119.800 0.150 0.000 2.347 21 Q HA 0.616 4.956 4.340 -0.000 0.000 0.271 21 Q C 0.275 176.297 176.000 0.036 0.000 1.064 21 Q CA -0.662 55.179 55.803 0.063 0.000 0.800 21 Q CB 2.667 31.422 28.738 0.029 0.000 1.304 21 Q HN 0.929 nan 8.270 nan 0.000 0.438 22 G N 2.317 111.121 108.800 0.007 0.000 2.539 22 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.256 22 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.256 22 G C -0.474 174.410 174.900 -0.028 0.000 1.233 22 G CA -0.170 44.918 45.100 -0.019 0.000 0.936 22 G HN 0.743 nan 8.290 nan 0.000 0.571 23 D N 1.051 121.425 120.400 -0.043 0.000 2.841 23 D HA 0.278 4.918 4.640 -0.000 0.000 0.244 23 D C 0.998 177.257 176.300 -0.069 0.000 1.228 23 D CA 0.331 54.299 54.000 -0.055 0.000 0.872 23 D CB -0.074 40.694 40.800 -0.053 0.000 1.082 23 D HN 0.385 nan 8.370 nan 0.000 0.457 24 V N 0.211 120.079 119.914 -0.076 0.000 2.834 24 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 24 V C 0.775 176.722 176.094 -0.245 0.000 1.066 24 V CA -0.089 62.138 62.300 -0.122 0.000 1.052 24 V CB 1.844 33.643 31.823 -0.040 0.000 1.021 24 V HN 0.139 nan 8.190 nan 0.000 0.480 25 T N 2.742 117.143 114.554 -0.256 0.000 2.956 25 T HA 0.548 4.897 4.350 -0.000 0.000 0.312 25 T C -1.374 173.179 174.700 -0.245 0.000 1.151 25 T CA -0.389 61.552 62.100 -0.265 0.000 1.024 25 T CB 1.626 70.404 68.868 -0.149 0.000 1.140 25 T HN 0.356 nan 8.240 nan 0.000 0.473 26 V N 6.037 125.807 119.914 -0.241 0.000 2.350 26 V HA 0.463 4.583 4.120 -0.000 0.000 0.276 26 V C 0.388 176.453 176.094 -0.047 0.000 1.028 26 V CA -0.762 61.467 62.300 -0.118 0.000 0.860 26 V CB 0.969 32.741 31.823 -0.086 0.000 0.990 26 V HN 0.772 nan 8.190 nan 0.000 0.453 27 L N 3.645 124.865 121.223 -0.005 0.000 2.453 27 L HA 0.241 4.581 4.340 -0.000 0.000 0.261 27 L C 1.843 178.730 176.870 0.029 0.000 1.179 27 L CA -0.094 54.751 54.840 0.008 0.000 0.813 27 L CB 1.222 43.292 42.059 0.019 0.000 1.110 27 L HN 0.834 nan 8.230 nan 0.000 0.466 28 S N 0.103 115.817 115.700 0.022 0.000 2.440 28 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 28 S C 1.216 175.840 174.600 0.041 0.000 1.010 28 S CA 1.130 59.347 58.200 0.028 0.000 0.972 28 S CB -0.549 62.663 63.200 0.019 0.000 0.774 28 S HN 0.866 nan 8.310 nan 0.000 0.501 29 N N 1.359 120.087 118.700 0.046 0.000 2.461 29 N HA 0.173 4.913 4.740 -0.000 0.000 0.188 29 N C 1.271 176.828 175.510 0.078 0.000 1.134 29 N CA 0.771 53.854 53.050 0.054 0.000 0.878 29 N CB -0.540 37.976 38.487 0.048 0.000 0.972 29 N HN 0.640 nan 8.380 nan 0.000 0.456 30 G N -0.236 108.624 108.800 0.099 0.000 2.176 30 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.253 30 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.253 30 G C -0.342 174.709 174.900 0.251 0.000 0.979 30 G CA -0.031 45.161 45.100 0.153 0.000 0.641 30 G HN 0.550 nan 8.290 nan 0.000 0.530 31 N N -0.156 118.656 118.700 0.187 0.000 2.513 31 N HA 0.586 5.326 4.740 -0.000 0.000 0.274 31 N C -0.038 175.549 175.510 0.129 0.000 1.189 31 N CA -0.391 52.780 53.050 0.201 0.000 0.975 31 N CB 0.979 39.538 38.487 0.119 0.000 1.157 31 N HN 0.207 nan 8.380 nan 0.000 0.465 32 I N 1.315 121.915 120.570 0.050 0.000 2.359 32 I HA 0.119 4.289 4.170 -0.000 0.000 0.294 32 I C -0.048 176.032 176.117 -0.061 0.000 0.987 32 I CA -0.422 60.833 61.300 -0.076 0.000 1.225 32 I CB 1.576 39.415 38.000 -0.268 0.000 1.366 32 I HN 0.431 nan 8.210 nan 0.000 0.466 33 Q N 6.137 125.901 119.800 -0.059 0.000 2.372 33 Q HA 0.352 4.692 4.340 -0.000 0.000 0.259 33 Q C 0.095 176.071 176.000 -0.041 0.000 0.993 33 Q CA -0.499 55.285 55.803 -0.032 0.000 0.854 33 Q CB 1.396 30.116 28.738 -0.031 0.000 1.231 33 Q HN 0.747 nan 8.270 nan 0.000 0.462 34 L N 2.164 123.380 121.223 -0.013 0.000 2.093 34 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 34 L C 1.218 178.073 176.870 -0.025 0.000 1.085 34 L CA 1.071 55.894 54.840 -0.028 0.000 0.755 34 L CB -0.340 41.687 42.059 -0.053 0.000 0.904 34 L HN 0.663 nan 8.230 nan 0.000 0.435 35 T N -3.443 111.128 114.554 0.028 0.000 2.950 35 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 35 T C -0.225 174.468 174.700 -0.012 0.000 1.035 35 T CA -0.812 61.295 62.100 0.012 0.000 1.028 35 T CB 2.098 71.012 68.868 0.076 0.000 1.109 35 T HN -0.062 nan 8.240 nan 0.000 0.514 36 N N 1.636 120.314 118.700 -0.037 0.000 2.439 36 N HA 0.129 4.869 4.740 -0.000 0.000 0.249 36 N C 0.588 176.057 175.510 -0.067 0.000 1.003 36 N CA -0.632 52.388 53.050 -0.049 0.000 0.942 36 N CB 0.826 39.283 38.487 -0.050 0.000 1.115 36 N HN 0.443 nan 8.380 nan 0.000 0.505 37 L N 3.218 124.396 121.223 -0.075 0.000 2.349 37 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 37 L C 1.467 178.261 176.870 -0.126 0.000 1.130 37 L CA 1.031 55.797 54.840 -0.123 0.000 0.791 37 L CB -0.684 41.319 42.059 -0.092 0.000 0.918 37 L HN 0.583 nan 8.230 nan 0.000 0.444 38 N N -0.808 117.852 118.700 -0.067 0.000 2.236 38 N HA 0.055 4.795 4.740 -0.000 0.000 0.196 38 N C 0.278 175.769 175.510 -0.033 0.000 1.114 38 N CA 0.171 53.201 53.050 -0.033 0.000 0.859 38 N CB 0.767 39.248 38.487 -0.010 0.000 0.982 38 N HN 0.351 nan 8.380 nan 0.000 0.493 39 K N 0.691 121.059 120.400 -0.054 0.000 2.156 39 K HA 0.420 4.740 4.320 -0.000 0.000 0.254 39 K C -0.356 176.212 176.600 -0.053 0.000 0.950 39 K CA -0.613 55.647 56.287 -0.044 0.000 0.849 39 K CB 2.676 35.150 32.500 -0.043 0.000 1.100 39 K HN -0.277 nan 8.250 nan 0.000 0.434 40 V N 2.725 122.619 119.914 -0.034 0.000 2.649 40 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 40 V C 0.424 176.493 176.094 -0.040 0.000 1.055 40 V CA -0.225 62.056 62.300 -0.032 0.000 1.023 40 V CB 0.544 32.359 31.823 -0.012 0.000 0.992 40 V HN 0.924 nan 8.190 nan 0.000 0.480 41 N N 1.638 120.310 118.700 -0.046 0.000 2.714 41 N HA -0.178 4.562 4.740 -0.000 0.000 0.252 41 N C 0.222 175.698 175.510 -0.056 0.000 1.014 41 N CA 0.488 53.509 53.050 -0.049 0.000 0.735 41 N CB -0.356 38.109 38.487 -0.038 0.000 0.924 41 N HN 0.697 nan 8.380 nan 0.000 0.540 42 S N 0.283 115.946 115.700 -0.062 0.000 2.562 42 S HA 0.412 4.882 4.470 -0.000 0.000 0.281 42 S C 0.019 174.572 174.600 -0.077 0.000 1.333 42 S CA -0.317 57.846 58.200 -0.063 0.000 1.052 42 S CB 0.862 64.026 63.200 -0.059 0.000 0.884 42 S HN 0.184 nan 8.310 nan 0.000 0.506 43 V N 3.871 123.737 119.914 -0.080 0.000 2.623 43 V HA 0.723 4.843 4.120 -0.000 0.000 0.304 43 V C 0.435 176.477 176.094 -0.086 0.000 1.054 43 V CA -0.474 61.764 62.300 -0.103 0.000 0.882 43 V CB 1.703 33.459 31.823 -0.112 0.000 1.002 43 V HN 1.021 nan 8.190 nan 0.000 0.424 44 G N 4.236 112.980 108.800 -0.094 0.000 2.617 44 G HA2 0.804 4.764 3.960 -0.000 0.000 0.306 44 G HA3 0.804 4.764 3.960 -0.000 0.000 0.306 44 G C -1.092 173.780 174.900 -0.047 0.000 1.360 44 G CA -0.789 44.277 45.100 -0.057 0.000 0.983 44 G HN 0.577 nan 8.290 nan 0.000 0.496 45 R N 0.698 121.202 120.500 0.008 0.000 2.604 45 R HA 0.633 4.973 4.340 -0.000 0.000 0.281 45 R C -1.720 174.635 176.300 0.092 0.000 1.020 45 R CA -0.871 55.261 56.100 0.053 0.000 0.899 45 R CB 2.840 33.172 30.300 0.054 0.000 1.205 45 R HN 0.431 nan 8.270 nan 0.000 0.450 46 V N 4.957 124.921 119.914 0.084 0.000 2.604 46 V HA 0.654 4.774 4.120 -0.000 0.000 0.305 46 V C -1.202 174.876 176.094 -0.026 0.000 1.043 46 V CA -0.664 61.633 62.300 -0.005 0.000 0.888 46 V CB 1.706 33.499 31.823 -0.049 0.000 0.995 46 V HN 0.597 nan 8.190 nan 0.000 0.429 47 L N 5.553 126.716 121.223 -0.100 0.000 2.371 47 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 47 L C -1.318 175.552 176.870 -0.000 0.000 1.006 47 L CA -0.978 53.831 54.840 -0.052 0.000 0.818 47 L CB 2.133 44.121 42.059 -0.118 0.000 1.354 47 L HN 0.699 nan 8.230 nan 0.000 0.415 48 Y N 1.254 121.561 120.300 0.011 0.000 2.496 48 Y HA 0.222 4.772 4.550 -0.000 0.000 0.334 48 Y C 1.069 176.862 175.900 -0.179 0.000 1.080 48 Y CA 0.039 58.038 58.100 -0.169 0.000 1.355 48 Y CB 1.501 39.746 38.460 -0.360 0.000 1.193 48 Y HN 0.719 nan 8.280 nan 0.000 0.523 49 A N 6.634 129.067 122.820 -0.645 0.000 1.948 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 49 A C 1.346 178.661 177.584 -0.447 0.000 1.177 49 A CA 1.233 52.981 52.037 -0.482 0.000 0.636 49 A CB -0.511 18.236 19.000 -0.422 0.000 0.815 49 A HN 0.803 nan 8.150 nan 0.000 0.449 50 M N 1.691 120.873 119.600 -0.698 0.000 2.162 50 M HA 0.243 4.722 4.480 -0.000 0.000 0.356 50 M C -2.456 173.804 176.300 -0.068 0.000 1.303 50 M CA -2.261 52.850 55.300 -0.314 0.000 1.116 50 M CB 1.121 33.583 32.600 -0.230 0.000 1.632 50 M HN 0.018 nan 8.290 nan 0.000 0.469 51 P HA 0.163 nan 4.420 nan 0.000 0.275 51 P C -1.254 176.087 177.300 0.068 0.000 1.227 51 P CA -0.310 62.788 63.100 -0.003 0.000 0.781 51 P CB 0.885 32.557 31.700 -0.047 0.000 0.906 52 V N 3.939 123.920 119.914 0.111 0.000 2.581 52 V HA 0.379 4.499 4.120 -0.000 0.000 0.303 52 V C 0.869 177.028 176.094 0.107 0.000 1.041 52 V CA -0.813 61.590 62.300 0.171 0.000 0.907 52 V CB 1.720 33.740 31.823 0.328 0.000 0.994 52 V HN 0.530 nan 8.190 nan 0.000 0.442 53 R N 4.506 125.060 120.500 0.090 0.000 2.205 53 R HA 0.339 4.679 4.340 -0.000 0.000 0.342 53 R C 0.710 177.077 176.300 0.111 0.000 1.058 53 R CA -0.249 55.863 56.100 0.020 0.000 0.904 53 R CB 0.471 30.764 30.300 -0.011 0.000 1.089 53 R HN 0.894 nan 8.270 nan 0.000 0.471 54 I N 2.160 122.811 120.570 0.135 0.000 3.419 54 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 54 I C -0.059 176.296 176.117 0.397 0.000 1.268 54 I CA -0.410 61.077 61.300 0.311 0.000 1.414 54 I CB 0.049 38.281 38.000 0.386 0.000 1.074 54 I HN 0.401 nan 8.210 nan 0.000 0.457 55 W N 0.593 121.966 121.300 0.122 0.000 3.479 55 W HA 0.586 5.246 4.660 -0.000 0.000 0.304 55 W C -1.707 174.859 176.519 0.077 0.000 1.243 55 W CA -1.209 56.198 57.345 0.103 0.000 1.202 55 W CB 0.661 30.180 29.460 0.098 0.000 1.346 55 W HN -0.213 nan 8.180 nan 0.000 0.539 56 S N 1.530 117.423 115.700 0.322 0.000 2.429 56 S HA 0.280 4.750 4.470 -0.000 0.000 0.302 56 S C 1.173 175.964 174.600 0.318 0.000 1.115 56 S CA 0.250 58.545 58.200 0.158 0.000 1.095 56 S CB 1.257 64.528 63.200 0.120 0.000 0.987 56 S HN 0.545 nan 8.310 nan 0.000 0.474 57 S N 4.571 120.386 115.700 0.192 0.000 2.474 57 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 57 S C 1.818 176.532 174.600 0.191 0.000 0.997 57 S CA 0.641 59.037 58.200 0.328 0.000 0.949 57 S CB -0.419 62.900 63.200 0.197 0.000 0.766 57 S HN 0.838 nan 8.310 nan 0.000 0.517 58 A N 2.193 125.086 122.820 0.122 0.000 1.874 58 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 58 A C 2.513 180.153 177.584 0.092 0.000 1.189 58 A CA 1.766 53.855 52.037 0.087 0.000 0.615 58 A CB -1.212 17.822 19.000 0.057 0.000 0.830 58 A HN 0.727 nan 8.150 nan 0.000 0.443 59 T N -5.226 109.393 114.554 0.109 0.000 3.037 59 T HA 0.403 4.753 4.350 -0.000 0.000 0.251 59 T C 1.459 176.227 174.700 0.114 0.000 1.079 59 T CA 1.162 63.320 62.100 0.097 0.000 1.067 59 T CB 0.204 69.125 68.868 0.089 0.000 0.948 59 T HN 1.709 nan 8.240 nan 0.000 0.496 60 G N 1.693 110.595 108.800 0.171 0.000 2.162 60 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 60 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 60 G C -0.122 174.868 174.900 0.151 0.000 0.976 60 G CA 0.109 45.308 45.100 0.164 0.000 0.655 60 G HN 0.702 nan 8.290 nan 0.000 0.533 61 N N -0.791 118.015 118.700 0.177 0.000 2.513 61 N HA 0.502 5.242 4.740 -0.000 0.000 0.274 61 N C -0.167 175.488 175.510 0.242 0.000 1.189 61 N CA -0.332 52.815 53.050 0.161 0.000 0.975 61 N CB 1.598 40.165 38.487 0.133 0.000 1.157 61 N HN 0.062 nan 8.380 nan 0.000 0.465 62 V N 1.008 121.050 119.914 0.213 0.000 2.628 62 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 62 V C 0.118 176.382 176.094 0.282 0.000 1.045 62 V CA -0.889 61.590 62.300 0.297 0.000 0.905 62 V CB 1.531 33.516 31.823 0.271 0.000 0.997 62 V HN 0.773 nan 8.190 nan 0.000 0.436 63 A N 2.951 125.981 122.820 0.350 0.000 2.351 63 A HA 0.652 4.972 4.320 -0.000 0.000 0.257 63 A C 0.341 178.145 177.584 0.367 0.000 1.087 63 A CA -0.075 52.157 52.037 0.324 0.000 0.798 63 A CB 0.434 19.652 19.000 0.364 0.000 1.033 63 A HN 0.742 nan 8.150 nan 0.000 0.488 64 S N 0.100 115.943 115.700 0.237 0.000 2.525 64 S HA 0.765 5.235 4.470 -0.000 0.000 0.290 64 S C -0.799 173.913 174.600 0.185 0.000 1.152 64 S CA -0.267 58.017 58.200 0.139 0.000 1.072 64 S CB 0.608 63.811 63.200 0.005 0.000 1.027 64 S HN 0.769 nan 8.310 nan 0.000 0.500 65 F N 1.342 121.355 119.950 0.104 0.000 2.613 65 F HA 0.855 5.382 4.527 -0.000 0.000 0.310 65 F C -1.575 174.124 175.800 -0.168 0.000 1.085 65 F CA -1.558 56.357 58.000 -0.142 0.000 0.945 65 F CB 0.907 39.768 39.000 -0.231 0.000 1.298 65 F HN 0.357 nan 8.300 nan 0.000 0.455 66 L N 2.247 123.428 121.223 -0.070 0.000 2.376 66 L HA 0.815 5.155 4.340 -0.000 0.000 0.275 66 L C -1.040 175.717 176.870 -0.189 0.000 0.987 66 L CA 0.077 54.871 54.840 -0.077 0.000 0.828 66 L CB 1.821 43.806 42.059 -0.123 0.000 1.249 66 L HN 1.026 nan 8.230 nan 0.000 0.409 67 T N 2.874 117.431 114.554 0.006 0.000 2.952 67 T HA 0.797 5.147 4.350 -0.000 0.000 0.305 67 T C -1.236 173.538 174.700 0.123 0.000 1.064 67 T CA -0.021 62.119 62.100 0.066 0.000 1.008 67 T CB 1.094 70.146 68.868 0.307 0.000 1.078 67 T HN 0.902 nan 8.240 nan 0.000 0.459 68 S N 3.308 119.112 115.700 0.173 0.000 2.548 68 S HA 0.963 5.433 4.470 -0.000 0.000 0.286 68 S C -1.087 173.699 174.600 0.311 0.000 1.098 68 S CA -0.794 57.436 58.200 0.049 0.000 0.930 68 S CB 1.478 64.672 63.200 -0.011 0.000 1.070 68 S HN 0.881 nan 8.310 nan 0.000 0.480 69 F N -1.288 118.777 119.950 0.192 0.000 2.693 69 F HA 0.858 5.385 4.527 -0.000 0.000 0.309 69 F C -0.861 174.971 175.800 0.054 0.000 1.129 69 F CA -0.899 57.228 58.000 0.210 0.000 0.948 69 F CB 1.090 40.225 39.000 0.226 0.000 1.315 69 F HN 0.778 nan 8.300 nan 0.000 0.447 70 S N 1.377 117.254 115.700 0.295 0.000 2.526 70 S HA 0.914 5.384 4.470 -0.000 0.000 0.293 70 S C -1.220 173.455 174.600 0.125 0.000 1.092 70 S CA -0.565 57.674 58.200 0.065 0.000 0.980 70 S CB 1.954 65.163 63.200 0.014 0.000 1.048 70 S HN 1.275 nan 8.310 nan 0.000 0.483 71 F N -0.927 119.044 119.950 0.035 0.000 2.664 71 F HA 0.875 5.402 4.527 -0.000 0.000 0.317 71 F C -0.823 174.988 175.800 0.018 0.000 1.108 71 F CA -1.087 56.901 58.000 -0.020 0.000 0.957 71 F CB 1.317 40.259 39.000 -0.095 0.000 1.365 71 F HN 0.762 nan 8.300 nan 0.000 0.475 72 E N 1.806 122.239 120.200 0.389 0.000 2.308 72 E HA 0.532 4.882 4.350 -0.000 0.000 0.275 72 E C -1.956 174.806 176.600 0.270 0.000 0.890 72 E CA -0.903 55.658 56.400 0.269 0.000 0.754 72 E CB 2.177 31.945 29.700 0.114 0.000 1.207 72 E HN 0.839 nan 8.360 nan 0.000 0.426 73 M N 3.662 123.408 119.600 0.242 0.000 2.253 73 M HA 0.395 4.875 4.480 -0.000 0.000 0.314 73 M C -0.852 175.473 176.300 0.041 0.000 1.019 73 M CA -0.617 54.747 55.300 0.105 0.000 0.932 73 M CB 2.147 34.843 32.600 0.160 0.000 1.606 73 M HN 0.237 nan 8.290 nan 0.000 0.430 74 K N 2.178 122.562 120.400 -0.027 0.000 2.427 74 K HA 0.350 4.670 4.320 -0.000 0.000 0.252 74 K C -1.387 175.190 176.600 -0.039 0.000 0.931 74 K CA -0.730 55.547 56.287 -0.017 0.000 0.793 74 K CB 1.665 34.161 32.500 -0.007 0.000 1.211 74 K HN 0.538 nan 8.250 nan 0.000 0.426 75 D N 3.602 123.994 120.400 -0.013 0.000 2.399 75 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 75 D C 0.356 176.663 176.300 0.012 0.000 1.133 75 D CA 0.143 54.143 54.000 0.001 0.000 0.890 75 D CB 0.687 41.499 40.800 0.020 0.000 1.201 75 D HN 0.519 nan 8.370 nan 0.000 0.432 76 I N -2.843 117.750 120.570 0.038 0.000 2.740 76 I HA 0.436 4.606 4.170 -0.000 0.000 0.303 76 I C 0.065 176.255 176.117 0.121 0.000 1.044 76 I CA -1.268 60.073 61.300 0.069 0.000 1.064 76 I CB 1.923 39.962 38.000 0.066 0.000 1.249 76 I HN -0.019 nan 8.210 nan 0.000 0.433 77 K N 2.304 122.766 120.400 0.103 0.000 2.524 77 K HA 0.010 4.330 4.320 -0.000 0.000 0.279 77 K C -0.725 175.912 176.600 0.061 0.000 0.993 77 K CA 0.719 57.046 56.287 0.068 0.000 1.030 77 K CB 0.317 32.837 32.500 0.033 0.000 0.891 77 K HN 0.786 nan 8.250 nan 0.000 0.488 78 D N 2.454 122.832 120.400 -0.037 0.000 2.594 78 D HA 0.084 4.723 4.640 -0.000 0.000 0.256 78 D C -0.910 175.381 176.300 -0.015 0.000 1.393 78 D CA -0.302 53.678 54.000 -0.032 0.000 0.797 78 D CB -0.014 40.736 40.800 -0.083 0.000 1.110 78 D HN 0.310 nan 8.370 nan 0.000 0.495 79 Y N 1.472 121.776 120.300 0.006 0.000 2.357 79 Y HA 0.266 4.816 4.550 -0.000 0.000 0.340 79 Y C 1.041 176.951 175.900 0.018 0.000 1.260 79 Y CA -0.097 58.007 58.100 0.007 0.000 1.425 79 Y CB 0.481 38.941 38.460 -0.001 0.000 1.326 79 Y HN -0.170 nan 8.280 nan 0.000 0.580 80 D N 2.911 123.447 120.400 0.226 0.000 2.313 80 D HA 0.313 4.953 4.640 -0.000 0.000 0.247 80 D C -2.669 173.707 176.300 0.126 0.000 1.094 80 D CA -0.993 53.102 54.000 0.157 0.000 0.925 80 D CB 0.908 41.799 40.800 0.152 0.000 1.188 80 D HN 0.174 nan 8.370 nan 0.000 0.430 81 P HA 0.445 nan 4.420 nan 0.000 0.271 81 P C -1.739 175.655 177.300 0.156 0.000 1.579 81 P CA -0.699 62.458 63.100 0.096 0.000 1.295 81 P CB 1.343 33.073 31.700 0.051 0.000 1.136 82 A N 2.727 125.676 122.820 0.214 0.000 2.189 82 A HA -0.091 4.229 4.320 -0.000 0.000 0.563 82 A C 0.176 177.868 177.584 0.181 0.000 0.534 82 A CA 0.179 52.314 52.037 0.162 0.000 0.372 82 A CB -1.981 17.060 19.000 0.067 0.000 3.240 82 A HN 0.498 nan 8.150 nan 0.000 0.455 83 D N 0.575 121.125 120.400 0.251 0.000 2.856 83 D HA 0.449 5.089 4.640 -0.000 0.000 0.283 83 D C 1.184 177.613 176.300 0.216 0.000 1.051 83 D CA 1.763 55.870 54.000 0.179 0.000 0.965 83 D CB 0.933 41.771 40.800 0.063 0.000 1.201 83 D HN 1.921 nan 8.370 nan 0.000 0.474 84 G N 0.318 109.232 108.800 0.189 0.000 2.362 84 G HA2 0.184 4.144 3.960 -0.000 0.000 0.288 84 G HA3 0.184 4.144 3.960 -0.000 0.000 0.288 84 G C -1.703 173.115 174.900 -0.137 0.000 1.305 84 G CA -0.823 44.368 45.100 0.152 0.000 0.910 84 G HN 0.045 nan 8.290 nan 0.000 0.518 85 I N 0.465 121.005 120.570 -0.049 0.000 2.562 85 I HA 0.742 4.912 4.170 -0.000 0.000 0.301 85 I C -0.203 175.960 176.117 0.077 0.000 1.003 85 I CA -1.017 60.220 61.300 -0.105 0.000 1.127 85 I CB 2.145 39.984 38.000 -0.268 0.000 1.304 85 I HN 0.606 nan 8.210 nan 0.000 0.446 86 I N 4.516 125.127 120.570 0.067 0.000 2.619 86 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 86 I C -1.695 174.561 176.117 0.231 0.000 1.100 86 I CA -0.698 60.687 61.300 0.142 0.000 1.043 86 I CB 2.186 40.147 38.000 -0.064 0.000 1.239 86 I HN 0.488 nan 8.210 nan 0.000 0.420 87 F N 9.694 129.731 119.950 0.145 0.000 2.391 87 F HA 0.612 5.139 4.527 -0.000 0.000 0.359 87 F C -1.242 174.606 175.800 0.079 0.000 1.122 87 F CA -0.873 57.040 58.000 -0.144 0.000 1.120 87 F CB 0.710 39.642 39.000 -0.114 0.000 1.142 87 F HN 0.307 nan 8.300 nan 0.000 0.483 88 F N 5.426 124.879 119.950 -0.829 0.000 2.631 88 F HA 0.852 5.379 4.527 0.000 0.000 0.328 88 F C -1.746 173.629 175.800 -0.709 0.000 1.067 88 F CA -2.353 55.277 58.000 -0.617 0.000 0.969 88 F CB 1.013 39.798 39.000 -0.358 0.000 1.332 88 F HN 0.229 nan 8.300 nan 0.000 0.490 89 I N 1.887 122.167 120.570 -0.483 0.000 2.466 89 I HA 0.790 4.960 4.170 -0.000 0.000 0.289 89 I C -0.516 175.418 176.117 -0.306 0.000 1.026 89 I CA -0.843 60.038 61.300 -0.698 0.000 1.078 89 I CB 1.556 39.159 38.000 -0.661 0.000 1.249 89 I HN 1.034 nan 8.210 nan 0.000 0.429 90 A N 6.634 129.235 122.820 -0.365 0.000 2.593 90 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 90 A C -2.966 174.461 177.584 -0.262 0.000 1.126 90 A CA -1.731 50.195 52.037 -0.185 0.000 0.695 90 A CB 1.480 20.529 19.000 0.082 0.000 1.290 90 A HN 0.374 nan 8.150 nan 0.000 0.414 91 P HA 0.041 nan 4.420 nan 0.000 0.265 91 P C 0.537 177.747 177.300 -0.149 0.000 1.187 91 P CA 0.485 63.455 63.100 -0.216 0.000 0.766 91 P CB 0.372 31.948 31.700 -0.208 0.000 0.820 92 E N 2.168 122.292 120.200 -0.127 0.000 2.396 92 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 92 E C 0.382 176.934 176.600 -0.081 0.000 1.023 92 E CA 1.160 57.496 56.400 -0.107 0.000 0.857 92 E CB -0.534 29.111 29.700 -0.092 0.000 0.775 92 E HN 0.473 nan 8.360 nan 0.000 0.525 93 D N 1.048 121.410 120.400 -0.064 0.000 2.427 93 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 93 D C 0.048 176.331 176.300 -0.028 0.000 1.157 93 D CA -0.243 53.732 54.000 -0.041 0.000 0.828 93 D CB 0.049 40.833 40.800 -0.027 0.000 0.974 93 D HN -0.044 nan 8.370 nan 0.000 0.498 94 T N 0.786 115.322 114.554 -0.031 0.000 2.902 94 T HA 0.057 4.407 4.350 -0.000 0.000 0.301 94 T C -0.219 174.486 174.700 0.008 0.000 1.012 94 T CA 0.238 62.340 62.100 0.003 0.000 1.151 94 T CB 0.617 69.516 68.868 0.053 0.000 0.946 94 T HN 0.068 nan 8.240 nan 0.000 0.542 95 Q N 3.423 123.222 119.800 -0.001 0.000 2.484 95 Q HA 0.447 4.787 4.340 -0.000 0.000 0.285 95 Q C -0.072 175.902 176.000 -0.043 0.000 1.097 95 Q CA -0.882 54.912 55.803 -0.015 0.000 0.802 95 Q CB 2.011 30.739 28.738 -0.017 0.000 1.444 95 Q HN 0.713 nan 8.270 nan 0.000 0.429 96 I N 2.845 123.381 120.570 -0.056 0.000 2.683 96 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 96 I C -1.859 174.212 176.117 -0.076 0.000 1.175 96 I CA -1.271 59.974 61.300 -0.093 0.000 1.429 96 I CB 0.064 38.014 38.000 -0.082 0.000 1.371 96 I HN 0.177 nan 8.210 nan 0.000 0.569 97 P HA -0.052 nan 4.420 nan 0.000 0.263 97 P C -0.527 176.746 177.300 -0.045 0.000 1.175 97 P CA -0.033 63.030 63.100 -0.061 0.000 0.761 97 P CB 0.434 32.089 31.700 -0.075 0.000 0.794 98 A N 3.750 126.553 122.820 -0.028 0.000 2.520 98 A HA 0.423 4.743 4.320 -0.000 0.000 0.245 98 A C 1.514 179.086 177.584 -0.020 0.000 1.072 98 A CA 0.496 52.520 52.037 -0.021 0.000 0.761 98 A CB -1.071 17.921 19.000 -0.013 0.000 1.004 98 A HN 0.915 nan 8.150 nan 0.000 0.499 99 G N 1.776 110.564 108.800 -0.021 0.000 2.198 99 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 99 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 99 G C 0.541 175.429 174.900 -0.021 0.000 1.025 99 G CA 0.726 45.815 45.100 -0.017 0.000 0.769 99 G HN 1.871 nan 8.290 nan 0.000 0.507 100 S N -0.448 115.231 115.700 -0.034 0.000 2.546 100 S HA 0.286 4.755 4.470 -0.000 0.000 0.290 100 S C 1.826 176.405 174.600 -0.036 0.000 1.290 100 S CA 0.235 58.408 58.200 -0.045 0.000 1.069 100 S CB 0.017 63.173 63.200 -0.072 0.000 0.846 100 S HN 1.157 nan 8.310 nan 0.000 0.495 101 I N 2.877 123.432 120.570 -0.025 0.000 3.812 101 I HA 0.398 4.567 4.170 -0.000 0.000 0.320 101 I C 1.237 177.337 176.117 -0.028 0.000 1.276 101 I CA -0.017 61.273 61.300 -0.016 0.000 1.164 101 I CB -1.169 36.836 38.000 0.008 0.000 1.009 101 I HN 0.856 nan 8.210 nan 0.000 0.431 102 G N 2.038 110.808 108.800 -0.051 0.000 2.611 102 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.301 102 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.301 102 G C 0.791 175.663 174.900 -0.047 0.000 1.233 102 G CA 0.587 45.645 45.100 -0.070 0.000 0.993 102 G HN 1.403 nan 8.290 nan 0.000 0.553 103 G N -1.085 107.686 108.800 -0.049 0.000 2.652 103 G HA2 0.093 4.053 3.960 -0.000 0.000 0.318 103 G HA3 0.093 4.053 3.960 -0.000 0.000 0.318 103 G C 2.045 176.954 174.900 0.015 0.000 1.295 103 G CA 2.394 47.476 45.100 -0.031 0.000 0.999 103 G HN 2.461 nan 8.290 nan 0.000 0.548 104 G N -0.588 108.284 108.800 0.121 0.000 2.479 104 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 104 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 104 G C 1.964 176.876 174.900 0.020 0.000 1.115 104 G CA 2.564 47.801 45.100 0.228 0.000 0.757 104 G HN 1.949 nan 8.290 nan 0.000 0.560 105 T N -1.068 113.457 114.554 -0.048 0.000 3.007 105 T HA 0.056 4.406 4.350 -0.000 0.000 0.270 105 T C 1.647 176.197 174.700 -0.249 0.000 1.107 105 T CA 0.822 62.791 62.100 -0.218 0.000 1.118 105 T CB -0.273 68.509 68.868 -0.142 0.000 0.889 105 T HN 0.549 nan 8.240 nan 0.000 0.506 106 L N -0.081 121.027 121.223 -0.193 0.000 4.429 106 L HA -0.243 4.097 4.340 -0.000 0.000 0.422 106 L C 1.470 178.141 176.870 -0.332 0.000 1.149 106 L CA 0.455 55.150 54.840 -0.243 0.000 0.972 106 L CB -2.362 39.548 42.059 -0.249 0.000 2.059 106 L HN 0.700 nan 8.230 nan 0.000 0.870 107 G N -0.896 107.723 108.800 -0.300 0.000 2.148 107 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 107 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 107 G C 0.506 175.124 174.900 -0.469 0.000 0.981 107 G CA 0.721 45.626 45.100 -0.324 0.000 0.670 107 G HN 1.058 nan 8.290 nan 0.000 0.528 108 V N -2.647 116.913 119.914 -0.589 0.000 3.502 108 V HA 0.660 4.780 4.120 -0.000 0.000 0.288 108 V C 0.849 176.620 176.094 -0.539 0.000 1.461 108 V CA 1.187 62.992 62.300 -0.825 0.000 1.029 108 V CB 0.287 31.173 31.823 -1.562 0.000 0.843 108 V HN 1.428 nan 8.190 nan 0.000 0.438 109 S N 0.983 116.489 115.700 -0.324 0.000 2.709 109 S HA 0.704 5.174 4.470 -0.000 0.000 0.302 109 S C -0.739 173.811 174.600 -0.083 0.000 1.127 109 S CA -0.104 58.032 58.200 -0.107 0.000 0.905 109 S CB 2.186 65.353 63.200 -0.054 0.000 1.151 109 S HN 0.500 nan 8.310 nan 0.000 0.510 110 D N 0.064 120.452 120.400 -0.020 0.000 2.478 110 D HA 0.329 4.969 4.640 -0.000 0.000 0.274 110 D C 1.137 177.459 176.300 0.036 0.000 1.234 110 D CA -0.418 53.584 54.000 0.002 0.000 1.069 110 D CB -0.849 39.964 40.800 0.022 0.000 1.113 110 D HN 0.423 nan 8.370 nan 0.000 0.571 111 T N -0.774 113.821 114.554 0.069 0.000 2.759 111 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 111 T C 1.395 176.234 174.700 0.232 0.000 1.042 111 T CA 1.086 63.266 62.100 0.133 0.000 1.140 111 T CB -0.134 68.784 68.868 0.082 0.000 0.864 111 T HN 0.302 nan 8.240 nan 0.000 0.455 112 K N 0.442 120.944 120.400 0.169 0.000 2.504 112 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 112 K C 1.655 178.429 176.600 0.290 0.000 1.036 112 K CA 0.623 57.036 56.287 0.209 0.000 0.984 112 K CB -0.314 32.252 32.500 0.110 0.000 0.788 112 K HN 0.524 nan 8.250 nan 0.000 0.488 113 G N 0.608 109.494 108.800 0.143 0.000 2.141 113 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 113 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 113 G C 0.201 175.073 174.900 -0.046 0.000 0.982 113 G CA 0.276 45.266 45.100 -0.184 0.000 0.662 113 G HN 0.551 nan 8.290 nan 0.000 0.527 114 A N -0.690 122.147 122.820 0.029 0.000 2.294 114 A HA 1.077 5.397 4.320 -0.000 0.000 0.330 114 A C 0.732 178.381 177.584 0.107 0.000 1.133 114 A CA 0.423 52.489 52.037 0.048 0.000 0.836 114 A CB 1.741 20.758 19.000 0.028 0.000 1.190 114 A HN 2.079 nan 8.150 nan 0.000 0.492 115 G N -0.967 107.921 108.800 0.146 0.000 2.430 115 G HA2 0.454 4.414 3.960 -0.000 0.000 0.300 115 G HA3 0.454 4.414 3.960 -0.000 0.000 0.300 115 G C -1.620 173.416 174.900 0.227 0.000 1.330 115 G CA -0.639 44.617 45.100 0.260 0.000 0.813 115 G HN 1.006 nan 8.290 nan 0.000 0.487 116 H N -0.150 119.044 119.070 0.207 0.000 2.725 116 H HA 0.628 5.184 4.556 -0.000 0.000 0.283 116 H C -0.736 174.725 175.328 0.222 0.000 1.110 116 H CA -0.864 55.235 56.048 0.085 0.000 1.289 116 H CB 0.294 30.092 29.762 0.061 0.000 1.400 116 H HN 0.649 nan 8.280 nan 0.000 0.493 117 F N 1.721 121.750 119.950 0.131 0.000 2.878 117 F HA 0.453 4.980 4.527 -0.000 0.000 0.322 117 F C -2.577 173.235 175.800 0.019 0.000 1.154 117 F CA -1.094 56.919 58.000 0.020 0.000 0.896 117 F CB 0.465 39.486 39.000 0.036 0.000 1.313 117 F HN 0.022 nan 8.300 nan 0.000 0.451 118 V N 1.068 121.039 119.914 0.096 0.000 2.638 118 V HA 0.957 5.077 4.120 -0.000 0.000 0.306 118 V C -0.100 176.115 176.094 0.201 0.000 1.052 118 V CA 0.046 62.358 62.300 0.020 0.000 0.885 118 V CB 1.279 33.090 31.823 -0.020 0.000 0.999 118 V HN 1.417 nan 8.190 nan 0.000 0.424 119 G N 2.441 111.385 108.800 0.240 0.000 2.649 119 G HA2 0.645 4.605 3.960 -0.000 0.000 0.290 119 G HA3 0.645 4.605 3.960 -0.000 0.000 0.290 119 G C -1.986 173.042 174.900 0.212 0.000 1.426 119 G CA -0.539 44.693 45.100 0.220 0.000 0.794 119 G HN 0.528 nan 8.290 nan 0.000 0.483 120 V N 1.073 121.146 119.914 0.266 0.000 2.409 120 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 120 V C -0.104 176.000 176.094 0.017 0.000 1.020 120 V CA -0.685 61.717 62.300 0.169 0.000 0.848 120 V CB 1.057 33.087 31.823 0.345 0.000 0.990 120 V HN 0.935 nan 8.190 nan 0.000 0.430 121 E N 3.997 124.067 120.200 -0.216 0.000 2.202 121 E HA 0.652 5.002 4.350 -0.000 0.000 0.272 121 E C -1.582 174.606 176.600 -0.686 0.000 0.951 121 E CA -0.727 55.519 56.400 -0.258 0.000 0.813 121 E CB 1.811 31.453 29.700 -0.096 0.000 1.151 121 E HN 0.443 nan 8.360 nan 0.000 0.398 122 F N 1.610 121.490 119.950 -0.116 0.000 2.453 122 F HA 0.226 4.752 4.527 -0.000 0.000 0.358 122 F C -0.184 175.625 175.800 0.016 0.000 1.129 122 F CA -0.941 56.963 58.000 -0.160 0.000 1.200 122 F CB 1.009 39.824 39.000 -0.308 0.000 1.431 122 F HN 0.433 nan 8.300 nan 0.000 0.503 123 D N 1.496 121.868 120.400 -0.046 0.000 2.295 123 D HA 0.114 4.754 4.640 -0.000 0.000 0.248 123 D C 1.043 177.389 176.300 0.076 0.000 1.154 123 D CA 0.242 54.189 54.000 -0.089 0.000 0.857 123 D CB 1.543 42.060 40.800 -0.472 0.000 1.117 123 D HN 0.537 nan 8.370 nan 0.000 0.468 124 T N 0.796 115.472 114.554 0.202 0.000 3.054 124 T HA 0.125 4.475 4.350 -0.000 0.000 0.255 124 T C 0.178 175.028 174.700 0.249 0.000 1.035 124 T CA -0.271 61.962 62.100 0.222 0.000 0.941 124 T CB -0.107 68.894 68.868 0.222 0.000 1.026 124 T HN 0.343 nan 8.240 nan 0.000 0.533 125 Y N 0.824 121.214 120.300 0.150 0.000 2.512 125 Y HA 0.609 5.159 4.550 -0.000 0.000 0.348 125 Y C -0.720 175.294 175.900 0.191 0.000 0.990 125 Y CA -1.301 56.886 58.100 0.146 0.000 1.033 125 Y CB 2.429 40.962 38.460 0.122 0.000 1.259 125 Y HN -0.006 nan 8.280 nan 0.000 0.461 126 S N 4.336 119.703 115.700 -0.555 0.000 2.464 126 S HA 0.321 4.791 4.470 -0.000 0.000 0.313 126 S C -1.205 173.357 174.600 -0.064 0.000 1.078 126 S CA -0.582 57.499 58.200 -0.198 0.000 1.096 126 S CB -1.013 62.055 63.200 -0.221 0.000 1.032 126 S HN 0.669 nan 8.310 nan 0.000 0.498 127 N N 2.544 121.391 118.700 0.246 0.000 2.439 127 N HA 0.119 4.859 4.740 -0.000 0.000 0.243 127 N C 1.235 176.797 175.510 0.088 0.000 1.088 127 N CA -0.220 52.983 53.050 0.255 0.000 0.940 127 N CB 1.290 39.992 38.487 0.358 0.000 1.180 127 N HN 0.598 nan 8.380 nan 0.000 0.505 128 S N 1.750 117.463 115.700 0.022 0.000 2.399 128 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 128 S C 1.547 176.102 174.600 -0.075 0.000 1.022 128 S CA 0.825 59.014 58.200 -0.018 0.000 0.983 128 S CB -0.218 62.971 63.200 -0.019 0.000 0.803 128 S HN 0.710 nan 8.310 nan 0.000 0.480 129 E N 0.650 120.728 120.200 -0.204 0.000 2.333 129 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 129 E C 0.356 176.739 176.600 -0.362 0.000 1.007 129 E CA 1.008 57.194 56.400 -0.357 0.000 0.845 129 E CB -0.495 28.853 29.700 -0.586 0.000 0.766 129 E HN 0.779 nan 8.360 nan 0.000 0.507 130 Y N 0.772 121.107 120.300 0.058 0.000 2.660 130 Y HA 0.297 4.847 4.550 -0.000 0.000 0.254 130 Y C 0.024 175.950 175.900 0.044 0.000 1.176 130 Y CA -1.083 57.051 58.100 0.057 0.000 1.195 130 Y CB -0.058 38.449 38.460 0.079 0.000 1.190 130 Y HN -0.100 nan 8.280 nan 0.000 0.535 131 N N 0.883 119.651 118.700 0.114 0.000 2.735 131 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 131 N C -1.005 174.528 175.510 0.039 0.000 1.083 131 N CA 1.024 54.110 53.050 0.060 0.000 0.703 131 N CB -0.918 37.601 38.487 0.053 0.000 1.005 131 N HN 0.389 nan 8.380 nan 0.000 0.550 132 D N 0.655 121.089 120.400 0.057 0.000 2.382 132 D HA 0.219 4.859 4.640 -0.000 0.000 0.240 132 D C -1.559 174.656 176.300 -0.142 0.000 1.146 132 D CA -0.582 53.400 54.000 -0.029 0.000 0.897 132 D CB 0.464 41.323 40.800 0.098 0.000 1.197 132 D HN 0.119 nan 8.370 nan 0.000 0.432 133 P HA 0.093 nan 4.420 nan 0.000 0.274 133 P C -1.827 175.396 177.300 -0.128 0.000 1.260 133 P CA -0.740 62.226 63.100 -0.224 0.000 0.793 133 P CB 0.134 31.651 31.700 -0.304 0.000 1.048 134 P HA -0.022 nan 4.420 nan 0.000 0.241 134 P C 0.112 177.405 177.300 -0.012 0.000 1.191 134 P CA 1.023 64.098 63.100 -0.041 0.000 0.771 134 P CB 0.086 31.769 31.700 -0.029 0.000 0.929 135 T N -3.731 110.844 114.554 0.034 0.000 2.888 135 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 135 T C -0.252 174.597 174.700 0.249 0.000 1.063 135 T CA -0.790 61.365 62.100 0.092 0.000 1.010 135 T CB 0.951 69.868 68.868 0.082 0.000 1.214 135 T HN -0.298 nan 8.240 nan 0.000 0.533 136 D N 1.829 122.358 120.400 0.216 0.000 2.390 136 D HA 0.284 4.924 4.640 -0.000 0.000 0.236 136 D C 0.356 176.948 176.300 0.486 0.000 1.189 136 D CA 0.883 55.059 54.000 0.294 0.000 0.887 136 D CB 0.150 41.011 40.800 0.100 0.000 1.198 136 D HN 0.845 nan 8.370 nan 0.000 0.444 137 H N -2.953 116.372 119.070 0.424 0.000 2.950 137 H HA 0.463 5.019 4.556 -0.000 0.000 0.307 137 H C -1.655 173.824 175.328 0.250 0.000 1.403 137 H CA -0.909 55.361 56.048 0.370 0.000 1.145 137 H CB -0.040 29.835 29.762 0.190 0.000 1.844 137 H HN 0.096 nan 8.280 nan 0.000 0.515 138 V N 0.349 120.328 119.914 0.108 0.000 2.513 138 V HA 0.727 4.847 4.120 -0.000 0.000 0.299 138 V C 0.483 176.549 176.094 -0.048 0.000 1.035 138 V CA 0.109 62.257 62.300 -0.254 0.000 0.889 138 V CB 1.441 33.031 31.823 -0.389 0.000 0.988 138 V HN 1.075 nan 8.190 nan 0.000 0.440 139 G N 3.749 112.485 108.800 -0.106 0.000 2.696 139 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 139 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 139 G C -1.469 173.429 174.900 -0.003 0.000 1.398 139 G CA -0.622 44.495 45.100 0.028 0.000 0.920 139 G HN 0.392 nan 8.290 nan 0.000 0.492 140 I N 1.920 122.513 120.570 0.037 0.000 2.315 140 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 140 I C -0.811 175.340 176.117 0.057 0.000 1.006 140 I CA -0.753 60.581 61.300 0.057 0.000 1.265 140 I CB 1.313 39.351 38.000 0.063 0.000 1.387 140 I HN 0.300 nan 8.210 nan 0.000 0.475 141 D N 6.006 126.451 120.400 0.075 0.000 2.256 141 D HA 0.455 5.095 4.640 -0.000 0.000 0.246 141 D C -0.489 175.758 176.300 -0.088 0.000 1.042 141 D CA -0.243 53.783 54.000 0.043 0.000 0.841 141 D CB 2.992 43.911 40.800 0.199 0.000 1.223 141 D HN 0.078 nan 8.370 nan 0.000 0.470 142 V N 3.609 123.409 119.914 -0.190 0.000 2.385 142 V HA 0.193 4.313 4.120 -0.000 0.000 0.277 142 V C 0.267 176.118 176.094 -0.404 0.000 1.012 142 V CA -0.845 61.294 62.300 -0.269 0.000 0.832 142 V CB 0.700 32.447 31.823 -0.128 0.000 1.028 142 V HN 0.553 nan 8.190 nan 0.000 0.436 143 N N 1.513 119.736 118.700 -0.795 0.000 2.732 143 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 143 N C 0.139 175.384 175.510 -0.441 0.000 1.097 143 N CA 1.706 54.333 53.050 -0.705 0.000 0.812 143 N CB -0.591 37.713 38.487 -0.305 0.000 1.148 143 N HN 0.825 nan 8.380 nan 0.000 0.572 144 S N -1.116 114.357 115.700 -0.378 0.000 2.537 144 S HA 0.452 4.921 4.470 -0.000 0.000 0.271 144 S C 0.649 175.283 174.600 0.057 0.000 1.148 144 S CA -0.198 57.965 58.200 -0.063 0.000 0.868 144 S CB 1.612 64.783 63.200 -0.050 0.000 1.115 144 S HN 0.221 nan 8.310 nan 0.000 0.461 145 V N 0.235 120.171 119.914 0.037 0.000 3.573 145 V HA 0.333 4.453 4.120 -0.000 0.000 0.270 145 V C 0.584 176.692 176.094 0.023 0.000 1.221 145 V CA 0.763 63.058 62.300 -0.009 0.000 1.163 145 V CB -0.578 31.088 31.823 -0.261 0.000 0.847 145 V HN 0.761 nan 8.190 nan 0.000 0.468 146 D N 2.034 122.460 120.400 0.043 0.000 2.494 146 D HA 0.198 4.837 4.640 -0.000 0.000 0.217 146 D C 0.233 176.569 176.300 0.059 0.000 1.153 146 D CA 0.202 54.258 54.000 0.093 0.000 0.954 146 D CB 0.399 41.260 40.800 0.101 0.000 1.034 146 D HN 0.415 nan 8.370 nan 0.000 0.518 147 S N 1.484 117.229 115.700 0.074 0.000 2.573 147 S HA -0.044 4.426 4.470 -0.000 0.000 0.297 147 S C 1.860 176.482 174.600 0.036 0.000 1.280 147 S CA -0.600 57.637 58.200 0.061 0.000 1.061 147 S CB 1.464 64.719 63.200 0.091 0.000 0.812 147 S HN 0.342 nan 8.310 nan 0.000 0.500 148 V N 2.621 122.549 119.914 0.024 0.000 2.667 148 V HA 0.025 4.145 4.120 -0.000 0.000 0.252 148 V C 0.984 177.092 176.094 0.022 0.000 1.065 148 V CA 1.483 63.792 62.300 0.015 0.000 1.083 148 V CB -0.557 31.271 31.823 0.008 0.000 0.692 148 V HN 0.796 nan 8.190 nan 0.000 0.468 149 K N 0.056 120.475 120.400 0.033 0.000 2.557 149 K HA 0.440 4.760 4.320 -0.000 0.000 0.261 149 K C -1.072 175.558 176.600 0.049 0.000 0.932 149 K CA -0.229 56.078 56.287 0.034 0.000 0.829 149 K CB 2.299 34.818 32.500 0.033 0.000 1.358 149 K HN 0.221 nan 8.250 nan 0.000 0.430 150 T N -1.155 113.428 114.554 0.049 0.000 2.901 150 T HA 0.672 5.022 4.350 -0.000 0.000 0.293 150 T C -1.279 173.467 174.700 0.078 0.000 1.084 150 T CA -0.799 61.350 62.100 0.082 0.000 1.008 150 T CB 1.795 70.700 68.868 0.061 0.000 1.170 150 T HN 0.328 nan 8.240 nan 0.000 0.509 151 V N 1.508 121.495 119.914 0.121 0.000 2.808 151 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 151 V C -2.930 173.287 176.094 0.205 0.000 1.099 151 V CA -2.458 59.917 62.300 0.124 0.000 0.920 151 V CB 2.254 34.136 31.823 0.100 0.000 1.014 151 V HN 0.863 nan 8.190 nan 0.000 0.425 152 P HA 0.211 nan 4.420 nan 0.000 0.265 152 P C -1.591 175.920 177.300 0.352 0.000 1.193 152 P CA 0.523 63.764 63.100 0.235 0.000 0.765 152 P CB 0.247 32.036 31.700 0.148 0.000 0.823 153 W N 3.409 124.796 121.300 0.144 0.000 3.074 153 W HA 0.518 5.178 4.660 -0.000 0.000 0.332 153 W C -1.843 174.758 176.519 0.137 0.000 1.253 153 W CA -0.546 56.885 57.345 0.144 0.000 1.180 153 W CB 1.425 30.988 29.460 0.171 0.000 1.445 153 W HN 0.160 nan 8.180 nan 0.000 0.573 154 N N 1.863 120.126 118.700 -0.728 0.000 2.461 154 N HA 0.345 5.085 4.740 -0.000 0.000 0.284 154 N C -1.822 172.993 175.510 -1.158 0.000 1.049 154 N CA -0.303 52.344 53.050 -0.672 0.000 0.889 154 N CB 2.143 40.444 38.487 -0.309 0.000 1.365 154 N HN 0.304 nan 8.380 nan 0.000 0.499 155 S N 3.113 118.263 115.700 -0.916 0.000 2.400 155 S HA 0.317 4.787 4.470 -0.000 0.000 0.295 155 S C -0.549 173.885 174.600 -0.277 0.000 1.113 155 S CA -0.545 57.236 58.200 -0.699 0.000 1.064 155 S CB -0.229 62.774 63.200 -0.329 0.000 0.990 155 S HN 0.353 nan 8.310 nan 0.000 0.502 156 V N 5.743 125.541 119.914 -0.194 0.000 2.385 156 V HA 0.253 4.373 4.120 -0.000 0.000 0.269 156 V C 0.824 176.905 176.094 -0.022 0.000 1.043 156 V CA -0.550 61.698 62.300 -0.087 0.000 0.906 156 V CB 1.031 32.814 31.823 -0.067 0.000 0.995 156 V HN 0.923 nan 8.190 nan 0.000 0.467 157 S N 4.615 120.306 115.700 -0.014 0.000 2.575 157 S HA 0.321 4.791 4.470 -0.000 0.000 0.295 157 S C 1.450 176.056 174.600 0.011 0.000 1.267 157 S CA 0.820 59.024 58.200 0.006 0.000 1.074 157 S CB -0.099 63.102 63.200 0.001 0.000 0.829 157 S HN 1.867 nan 8.310 nan 0.000 0.497 158 G N 2.881 111.695 108.800 0.023 0.000 2.184 158 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.264 158 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.264 158 G C 0.247 175.159 174.900 0.020 0.000 0.975 158 G CA 0.198 45.310 45.100 0.021 0.000 0.642 158 G HN 1.495 nan 8.290 nan 0.000 0.536 159 A N -0.057 122.777 122.820 0.023 0.000 2.331 159 A HA 0.709 5.029 4.320 -0.000 0.000 0.283 159 A C 0.427 178.010 177.584 -0.003 0.000 1.142 159 A CA 0.052 52.095 52.037 0.010 0.000 0.812 159 A CB 1.250 20.254 19.000 0.007 0.000 1.074 159 A HN 1.083 nan 8.150 nan 0.000 0.497 160 V N 3.770 123.664 119.914 -0.033 0.000 2.432 160 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 160 V C 0.077 176.070 176.094 -0.168 0.000 1.046 160 V CA -0.210 62.040 62.300 -0.084 0.000 0.945 160 V CB 0.943 32.736 31.823 -0.051 0.000 0.992 160 V HN 0.594 nan 8.190 nan 0.000 0.471 161 V N 5.884 125.560 119.914 -0.398 0.000 2.472 161 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 161 V C 0.075 175.851 176.094 -0.530 0.000 1.037 161 V CA -0.929 61.057 62.300 -0.523 0.000 0.908 161 V CB 1.734 32.989 31.823 -0.947 0.000 0.985 161 V HN 0.791 nan 8.190 nan 0.000 0.454 162 K N 3.173 123.388 120.400 -0.307 0.000 2.274 162 K HA 0.759 5.079 4.320 -0.000 0.000 0.262 162 K C -1.349 175.088 176.600 -0.271 0.000 0.961 162 K CA -0.546 55.591 56.287 -0.250 0.000 0.833 162 K CB 2.214 34.632 32.500 -0.137 0.000 1.102 162 K HN 0.461 nan 8.250 nan 0.000 0.436 163 V N 1.813 121.473 119.914 -0.423 0.000 2.680 163 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 163 V C -0.457 175.356 176.094 -0.468 0.000 1.052 163 V CA -0.748 61.264 62.300 -0.480 0.000 0.908 163 V CB 2.207 33.530 31.823 -0.833 0.000 1.001 163 V HN 0.779 nan 8.190 nan 0.000 0.431 164 T N 2.905 117.312 114.554 -0.245 0.000 2.881 164 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 164 T C -0.832 173.842 174.700 -0.044 0.000 1.000 164 T CA -0.442 61.574 62.100 -0.140 0.000 0.978 164 T CB 1.741 70.562 68.868 -0.078 0.000 0.997 164 T HN 0.402 nan 8.240 nan 0.000 0.443 165 V N 4.315 124.245 119.914 0.027 0.000 2.656 165 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 165 V C -0.612 175.563 176.094 0.135 0.000 1.051 165 V CA -0.854 61.534 62.300 0.146 0.000 0.893 165 V CB 1.888 33.909 31.823 0.330 0.000 0.999 165 V HN 0.811 nan 8.190 nan 0.000 0.426 166 I N 4.223 124.836 120.570 0.071 0.000 2.466 166 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 166 I C -1.582 174.469 176.117 -0.109 0.000 1.026 166 I CA -0.721 60.559 61.300 -0.034 0.000 1.078 166 I CB 2.046 40.014 38.000 -0.054 0.000 1.249 166 I HN 0.654 nan 8.210 nan 0.000 0.429 167 Y N 5.530 125.532 120.300 -0.497 0.000 2.388 167 Y HA 0.351 4.901 4.550 -0.000 0.000 0.328 167 Y C -0.489 175.196 175.900 -0.358 0.000 0.963 167 Y CA -0.951 56.809 58.100 -0.567 0.000 1.240 167 Y CB 1.033 38.748 38.460 -1.241 0.000 1.118 167 Y HN 0.541 nan 8.280 nan 0.000 0.484 168 D N 3.011 123.006 120.400 -0.674 0.000 2.316 168 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 168 D C 0.968 176.867 176.300 -0.669 0.000 1.171 168 D CA 0.368 54.075 54.000 -0.489 0.000 0.856 168 D CB 1.334 41.947 40.800 -0.312 0.000 1.090 168 D HN 0.582 nan 8.370 nan 0.000 0.476 169 S N 2.345 117.820 115.700 -0.376 0.000 2.356 169 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 169 S C 2.038 176.545 174.600 -0.155 0.000 1.032 169 S CA 1.216 59.290 58.200 -0.209 0.000 1.005 169 S CB -0.807 62.411 63.200 0.029 0.000 0.867 169 S HN 0.537 nan 8.310 nan 0.000 0.449 170 S N 2.771 118.397 115.700 -0.123 0.000 2.359 170 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 170 S C 2.157 176.695 174.600 -0.103 0.000 1.039 170 S CA 1.955 60.103 58.200 -0.085 0.000 1.042 170 S CB -1.944 61.215 63.200 -0.069 0.000 0.915 170 S HN 0.867 nan 8.310 nan 0.000 0.439 171 T N -1.486 112.980 114.554 -0.147 0.000 3.088 171 T HA 0.259 4.609 4.350 -0.000 0.000 0.259 171 T C 0.567 175.173 174.700 -0.158 0.000 1.122 171 T CA 0.436 62.457 62.100 -0.132 0.000 1.095 171 T CB -0.732 68.060 68.868 -0.126 0.000 0.930 171 T HN 0.548 nan 8.240 nan 0.000 0.508 172 K N 1.080 121.319 120.400 -0.270 0.000 3.117 172 K HA -0.119 4.201 4.320 -0.000 0.000 0.269 172 K C -0.709 175.765 176.600 -0.211 0.000 1.098 172 K CA 0.658 56.794 56.287 -0.252 0.000 0.785 172 K CB -2.375 30.127 32.500 0.002 0.000 1.242 172 K HN 0.456 nan 8.250 nan 0.000 0.491 173 T N 1.153 115.490 114.554 -0.361 0.000 2.767 173 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 173 T C -0.415 174.207 174.700 -0.129 0.000 0.973 173 T CA -0.686 61.314 62.100 -0.166 0.000 0.996 173 T CB 1.205 69.991 68.868 -0.137 0.000 0.927 173 T HN 0.183 nan 8.240 nan 0.000 0.456 174 L N 3.979 125.268 121.223 0.109 0.000 2.276 174 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 174 L C -0.392 176.549 176.870 0.119 0.000 1.024 174 L CA 0.051 55.025 54.840 0.224 0.000 0.826 174 L CB 0.821 43.071 42.059 0.319 0.000 1.211 174 L HN 0.524 nan 8.230 nan 0.000 0.422 175 S N 3.988 119.735 115.700 0.079 0.000 2.449 175 S HA 0.745 5.215 4.470 -0.000 0.000 0.310 175 S C -0.631 174.019 174.600 0.085 0.000 1.096 175 S CA -0.614 57.621 58.200 0.057 0.000 1.095 175 S CB 1.687 64.894 63.200 0.012 0.000 1.007 175 S HN 0.373 nan 8.310 nan 0.000 0.474 176 V N 2.178 122.140 119.914 0.081 0.000 2.495 176 V HA 0.832 4.951 4.120 -0.000 0.000 0.298 176 V C -0.152 175.971 176.094 0.049 0.000 1.031 176 V CA -0.756 61.596 62.300 0.087 0.000 0.871 176 V CB 1.561 33.449 31.823 0.107 0.000 0.988 176 V HN 0.973 nan 8.190 nan 0.000 0.432 177 A N 4.429 127.267 122.820 0.031 0.000 2.311 177 A HA 0.830 5.150 4.320 -0.000 0.000 0.306 177 A C -0.928 176.662 177.584 0.010 0.000 1.189 177 A CA -0.502 51.545 52.037 0.017 0.000 0.791 177 A CB 1.419 20.419 19.000 0.000 0.000 1.172 177 A HN 0.660 nan 8.150 nan 0.000 0.481 178 V N 2.498 122.434 119.914 0.037 0.000 2.417 178 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 178 V C 0.090 176.225 176.094 0.069 0.000 1.024 178 V CA -0.295 62.035 62.300 0.050 0.000 0.861 178 V CB 1.698 33.560 31.823 0.065 0.000 0.985 178 V HN 0.864 nan 8.190 nan 0.000 0.436 179 T N 4.891 119.461 114.554 0.027 0.000 2.770 179 T HA 0.361 4.711 4.350 -0.000 0.000 0.297 179 T C 0.093 174.832 174.700 0.065 0.000 0.997 179 T CA -0.398 61.725 62.100 0.038 0.000 0.949 179 T CB 0.378 69.240 68.868 -0.010 0.000 0.941 179 T HN 0.650 nan 8.240 nan 0.000 0.457 180 N N 1.606 120.384 118.700 0.130 0.000 2.381 180 N HA 0.160 4.900 4.740 -0.000 0.000 0.254 180 N C 1.139 176.683 175.510 0.057 0.000 1.264 180 N CA -0.543 52.592 53.050 0.141 0.000 0.942 180 N CB 0.502 39.094 38.487 0.175 0.000 1.190 180 N HN 0.515 nan 8.380 nan 0.000 0.495 181 D N -0.390 120.033 120.400 0.037 0.000 2.178 181 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 181 D C 0.780 177.088 176.300 0.014 0.000 0.980 181 D CA 1.099 55.106 54.000 0.012 0.000 0.842 181 D CB -0.172 40.630 40.800 0.003 0.000 0.948 181 D HN 0.720 nan 8.370 nan 0.000 0.472 182 N N -1.662 117.051 118.700 0.021 0.000 2.501 182 N HA 0.043 4.783 4.740 -0.000 0.000 0.195 182 N C 1.330 176.853 175.510 0.023 0.000 1.213 182 N CA 0.577 53.638 53.050 0.018 0.000 0.864 182 N CB 0.426 38.924 38.487 0.017 0.000 0.999 182 N HN 0.187 nan 8.380 nan 0.000 0.454 183 G N 0.360 109.176 108.800 0.026 0.000 2.268 183 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.240 183 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.240 183 G C -0.350 174.572 174.900 0.036 0.000 1.010 183 G CA 0.257 45.372 45.100 0.025 0.000 0.618 183 G HN 0.483 nan 8.290 nan 0.000 0.516 184 D N 1.148 121.577 120.400 0.049 0.000 2.423 184 D HA 0.507 5.147 4.640 -0.000 0.000 0.238 184 D C 1.065 177.415 176.300 0.085 0.000 1.142 184 D CA 0.702 54.740 54.000 0.064 0.000 0.884 184 D CB 0.794 41.638 40.800 0.074 0.000 1.199 184 D HN 0.858 nan 8.370 nan 0.000 0.438 185 I N -2.236 118.382 120.570 0.080 0.000 2.603 185 I HA 0.590 4.760 4.170 -0.000 0.000 0.300 185 I C -0.541 175.641 176.117 0.107 0.000 1.017 185 I CA -0.638 60.714 61.300 0.087 0.000 1.098 185 I CB 2.299 40.331 38.000 0.053 0.000 1.279 185 I HN -0.019 nan 8.210 nan 0.000 0.437 186 T N 3.272 117.901 114.554 0.124 0.000 2.824 186 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 186 T C -0.116 174.629 174.700 0.075 0.000 0.993 186 T CA -0.504 61.672 62.100 0.127 0.000 0.967 186 T CB 1.672 70.660 68.868 0.200 0.000 0.960 186 T HN 0.919 nan 8.240 nan 0.000 0.441 187 T N 0.581 115.172 114.554 0.062 0.000 2.916 187 T HA 0.874 5.224 4.350 -0.000 0.000 0.292 187 T C -0.731 173.992 174.700 0.039 0.000 1.064 187 T CA -0.925 61.201 62.100 0.043 0.000 1.011 187 T CB 1.666 70.556 68.868 0.036 0.000 1.152 187 T HN 0.677 nan 8.240 nan 0.000 0.510 188 I N 0.182 120.773 120.570 0.034 0.000 2.752 188 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 188 I C -1.865 174.277 176.117 0.041 0.000 1.507 188 I CA -0.686 60.634 61.300 0.034 0.000 1.038 188 I CB 1.443 39.456 38.000 0.022 0.000 1.390 188 I HN 1.227 nan 8.210 nan 0.000 0.435 189 A N 5.287 128.130 122.820 0.039 0.000 2.498 189 A HA 0.906 5.226 4.320 -0.000 0.000 0.298 189 A C -1.455 176.155 177.584 0.044 0.000 1.075 189 A CA -0.446 51.617 52.037 0.043 0.000 0.714 189 A CB 2.128 21.144 19.000 0.025 0.000 1.299 189 A HN 0.638 nan 8.150 nan 0.000 0.407 190 Q N 0.411 120.246 119.800 0.057 0.000 2.352 190 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 190 Q C -2.075 173.965 176.000 0.068 0.000 1.006 190 Q CA -0.401 55.436 55.803 0.055 0.000 0.880 190 Q CB 1.996 30.771 28.738 0.062 0.000 1.392 190 Q HN 0.765 nan 8.270 nan 0.000 0.401 191 V N 3.796 123.738 119.914 0.047 0.000 2.455 191 V HA 0.547 4.667 4.120 -0.000 0.000 0.273 191 V C -0.528 175.613 176.094 0.080 0.000 1.045 191 V CA -0.183 62.147 62.300 0.051 0.000 0.976 191 V CB 1.057 32.891 31.823 0.018 0.000 0.993 191 V HN 0.607 nan 8.190 nan 0.000 0.475 192 V N 3.993 123.996 119.914 0.149 0.000 2.569 192 V HA 0.331 4.451 4.120 -0.000 0.000 0.301 192 V C -0.452 175.754 176.094 0.188 0.000 1.044 192 V CA -0.788 61.596 62.300 0.140 0.000 0.874 192 V CB 2.013 33.920 31.823 0.139 0.000 1.002 192 V HN 0.803 nan 8.190 nan 0.000 0.424 193 D N 4.170 124.625 120.400 0.091 0.000 2.453 193 D HA 0.272 4.912 4.640 -0.000 0.000 0.223 193 D C 1.155 177.472 176.300 0.028 0.000 1.183 193 D CA -0.004 54.040 54.000 0.072 0.000 0.933 193 D CB 1.032 41.829 40.800 -0.005 0.000 1.038 193 D HN 0.498 nan 8.370 nan 0.000 0.513 194 L N 3.041 124.301 121.223 0.062 0.000 2.127 194 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 194 L C 2.409 179.252 176.870 -0.046 0.000 1.089 194 L CA 1.002 55.840 54.840 -0.003 0.000 0.757 194 L CB -0.239 41.792 42.059 -0.046 0.000 0.899 194 L HN 0.370 nan 8.230 nan 0.000 0.434 195 K N 0.372 120.639 120.400 -0.222 0.000 2.147 195 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 195 K C 2.034 178.303 176.600 -0.550 0.000 1.049 195 K CA 1.283 57.100 56.287 -0.783 0.000 0.936 195 K CB 0.032 32.057 32.500 -0.791 0.000 0.722 195 K HN 0.292 nan 8.250 nan 0.000 0.446 196 A N 0.729 123.394 122.820 -0.257 0.000 1.975 196 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 196 A C 1.646 179.197 177.584 -0.055 0.000 1.170 196 A CA 0.772 52.716 52.037 -0.155 0.000 0.656 196 A CB 0.034 18.970 19.000 -0.108 0.000 0.821 196 A HN 0.103 nan 8.150 nan 0.000 0.449 197 K N -0.859 119.531 120.400 -0.017 0.000 2.356 197 K HA 0.369 4.689 4.320 -0.000 0.000 0.195 197 K C 0.100 176.801 176.600 0.169 0.000 1.037 197 K CA 0.321 56.633 56.287 0.042 0.000 1.014 197 K CB 0.079 32.583 32.500 0.006 0.000 0.815 197 K HN 0.421 nan 8.250 nan 0.000 0.507 198 L N 1.431 122.760 121.223 0.177 0.000 2.309 198 L HA 0.418 4.758 4.340 -0.000 0.000 0.261 198 L C -2.430 174.700 176.870 0.433 0.000 1.021 198 L CA -2.257 52.726 54.840 0.238 0.000 0.823 198 L CB 2.478 44.603 42.059 0.111 0.000 1.366 198 L HN -0.159 nan 8.230 nan 0.000 0.423 199 P HA 0.190 nan 4.420 nan 0.000 0.279 199 P C -0.275 177.026 177.300 0.002 0.000 1.276 199 P CA -0.410 62.858 63.100 0.281 0.000 0.801 199 P CB 0.927 32.676 31.700 0.083 0.000 1.127 200 E N -0.063 119.742 120.200 -0.660 0.000 2.118 200 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 200 E C 0.340 176.661 176.600 -0.464 0.000 0.992 200 E CA 1.275 56.982 56.400 -1.156 0.000 0.804 200 E CB -0.122 28.931 29.700 -1.079 0.000 0.741 200 E HN 0.359 nan 8.360 nan 0.000 0.458 201 R N 0.612 120.948 120.500 -0.273 0.000 2.338 201 R HA 0.340 4.680 4.340 -0.000 0.000 0.317 201 R C -0.546 175.674 176.300 -0.134 0.000 0.968 201 R CA -0.443 55.564 56.100 -0.155 0.000 0.849 201 R CB 1.868 32.092 30.300 -0.128 0.000 1.128 201 R HN -0.054 nan 8.270 nan 0.000 0.448 202 V N -1.328 118.509 119.914 -0.130 0.000 3.167 202 V HA 0.655 4.774 4.120 -0.000 0.000 0.310 202 V C -0.943 175.016 176.094 -0.226 0.000 1.207 202 V CA -1.150 61.018 62.300 -0.219 0.000 1.059 202 V CB 2.497 34.118 31.823 -0.336 0.000 1.079 202 V HN 0.592 nan 8.190 nan 0.000 0.446 203 K N 0.697 120.894 120.400 -0.338 0.000 2.375 203 K HA 0.707 5.027 4.320 -0.000 0.000 0.249 203 K C -1.898 174.387 176.600 -0.525 0.000 0.942 203 K CA -0.345 55.784 56.287 -0.263 0.000 0.806 203 K CB 2.343 34.722 32.500 -0.202 0.000 1.227 203 K HN 0.594 nan 8.250 nan 0.000 0.430 204 F N 0.160 119.938 119.950 -0.287 0.000 2.458 204 F HA 0.685 5.212 4.527 -0.000 0.000 0.330 204 F C 0.876 176.443 175.800 -0.388 0.000 1.082 204 F CA -0.139 57.624 58.000 -0.395 0.000 0.995 204 F CB 2.228 41.173 39.000 -0.090 0.000 1.170 204 F HN 0.669 nan 8.300 nan 0.000 0.478 205 G N 0.882 109.250 108.800 -0.720 0.000 2.428 205 G HA2 0.548 4.508 3.960 -0.000 0.000 0.304 205 G HA3 0.548 4.508 3.960 -0.000 0.000 0.304 205 G C -2.244 172.121 174.900 -0.891 0.000 1.303 205 G CA -0.803 43.867 45.100 -0.717 0.000 0.825 205 G HN 0.286 nan 8.290 nan 0.000 0.484 206 F N -0.032 119.818 119.950 -0.167 0.000 2.561 206 F HA 0.848 5.375 4.527 -0.000 0.000 0.321 206 F C 0.541 176.388 175.800 0.078 0.000 1.065 206 F CA -0.834 57.138 58.000 -0.047 0.000 0.934 206 F CB 2.696 41.527 39.000 -0.282 0.000 1.215 206 F HN 0.514 nan 8.300 nan 0.000 0.471 207 S N 0.978 116.761 115.700 0.138 0.000 2.540 207 S HA 0.913 5.382 4.470 -0.000 0.000 0.275 207 S C -1.449 173.043 174.600 -0.179 0.000 1.123 207 S CA -0.344 57.801 58.200 -0.091 0.000 0.907 207 S CB 1.389 64.352 63.200 -0.395 0.000 1.081 207 S HN 1.024 nan 8.310 nan 0.000 0.476 208 A N 2.168 124.842 122.820 -0.243 0.000 2.539 208 A HA 0.947 5.267 4.320 -0.000 0.000 0.296 208 A C -0.488 176.882 177.584 -0.358 0.000 1.073 208 A CA -0.400 51.384 52.037 -0.422 0.000 0.700 208 A CB 1.637 20.267 19.000 -0.616 0.000 1.296 208 A HN 1.629 nan 8.150 nan 0.000 0.405 209 S N -0.289 115.184 115.700 -0.378 0.000 2.638 209 S HA 0.953 5.423 4.470 -0.000 0.000 0.274 209 S C -0.186 174.346 174.600 -0.113 0.000 1.157 209 S CA -0.149 57.929 58.200 -0.204 0.000 0.826 209 S CB 1.357 64.457 63.200 -0.167 0.000 1.139 209 S HN 2.290 nan 8.310 nan 0.000 0.474 210 G N -0.015 108.746 108.800 -0.064 0.000 2.687 210 G HA2 0.754 4.714 3.960 -0.000 0.000 0.291 210 G HA3 0.754 4.714 3.960 -0.000 0.000 0.291 210 G C -0.683 174.178 174.900 -0.064 0.000 1.420 210 G CA -0.155 44.924 45.100 -0.035 0.000 0.796 210 G HN 1.558 nan 8.290 nan 0.000 0.485 211 S N -1.405 114.249 115.700 -0.076 0.000 2.921 211 S HA 0.532 5.002 4.470 -0.000 0.000 0.315 211 S C 1.253 175.819 174.600 -0.057 0.000 1.087 211 S CA -0.250 57.908 58.200 -0.070 0.000 0.877 211 S CB 0.968 64.112 63.200 -0.093 0.000 1.340 211 S HN 0.807 nan 8.310 nan 0.000 0.622 212 L N 0.403 121.611 121.223 -0.026 0.000 2.044 212 L HA 0.233 4.573 4.340 -0.000 0.000 0.205 212 L C 2.141 179.062 176.870 0.084 0.000 1.075 212 L CA 1.903 56.754 54.840 0.018 0.000 0.747 212 L CB -0.953 41.122 42.059 0.026 0.000 0.903 212 L HN 0.910 nan 8.230 nan 0.000 0.435 213 G N -1.287 107.551 108.800 0.064 0.000 2.595 213 G HA2 0.079 4.039 3.960 -0.000 0.000 0.213 213 G HA3 0.079 4.039 3.960 -0.000 0.000 0.213 213 G C 0.741 175.721 174.900 0.133 0.000 1.141 213 G CA 0.392 45.578 45.100 0.143 0.000 0.806 213 G HN 0.459 nan 8.290 nan 0.000 0.530 214 G N 0.451 109.244 108.800 -0.012 0.000 2.356 214 G HA2 0.614 4.574 3.960 -0.000 0.000 0.312 214 G HA3 0.614 4.574 3.960 -0.000 0.000 0.312 214 G C -0.507 174.342 174.900 -0.085 0.000 1.096 214 G CA -0.607 44.467 45.100 -0.043 0.000 0.950 214 G HN 0.265 nan 8.290 nan 0.000 0.428 215 R N 1.528 121.960 120.500 -0.113 0.000 2.643 215 R HA 0.560 4.900 4.340 -0.000 0.000 0.269 215 R C -0.933 175.277 176.300 -0.151 0.000 1.037 215 R CA -0.880 55.096 56.100 -0.207 0.000 0.894 215 R CB 2.407 32.376 30.300 -0.552 0.000 1.238 215 R HN 0.806 nan 8.270 nan 0.000 0.459 216 Q N 1.209 120.901 119.800 -0.180 0.000 2.702 216 Q HA 0.403 4.742 4.340 -0.000 0.000 0.289 216 Q C -1.289 174.483 176.000 -0.381 0.000 0.923 216 Q CA -0.964 54.694 55.803 -0.241 0.000 0.787 216 Q CB 1.099 29.692 28.738 -0.243 0.000 1.476 216 Q HN 0.483 nan 8.270 nan 0.000 0.402 217 I N 1.895 122.294 120.570 -0.285 0.000 2.471 217 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 217 I C -0.656 175.267 176.117 -0.324 0.000 1.079 217 I CA -0.200 60.969 61.300 -0.218 0.000 1.398 217 I CB 0.266 38.211 38.000 -0.092 0.000 1.403 217 I HN 0.523 nan 8.210 nan 0.000 0.530 218 H N 6.693 125.754 119.070 -0.015 0.000 2.638 218 H HA 0.568 5.123 4.556 -0.000 0.000 0.317 218 H C -0.883 174.429 175.328 -0.028 0.000 1.006 218 H CA -0.482 55.554 56.048 -0.020 0.000 1.222 218 H CB 1.013 30.743 29.762 -0.054 0.000 1.419 218 H HN 0.375 nan 8.280 nan 0.000 0.489 219 L N 4.050 125.334 121.223 0.103 0.000 2.365 219 L HA 0.461 4.800 4.340 -0.000 0.000 0.273 219 L C -0.657 176.238 176.870 0.042 0.000 1.000 219 L CA -0.963 53.911 54.840 0.057 0.000 0.819 219 L CB 2.015 44.114 42.059 0.068 0.000 1.284 219 L HN 0.514 nan 8.230 nan 0.000 0.418 220 I N 2.839 123.375 120.570 -0.057 0.000 2.330 220 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 220 I C 0.868 177.044 176.117 0.098 0.000 1.001 220 I CA -0.098 61.118 61.300 -0.141 0.000 1.193 220 I CB 1.525 39.233 38.000 -0.488 0.000 1.345 220 I HN 0.724 nan 8.210 nan 0.000 0.461 221 R N 3.171 123.775 120.500 0.172 0.000 2.105 221 R HA 0.112 4.452 4.340 -0.000 0.000 0.214 221 R C 0.469 176.969 176.300 0.333 0.000 1.091 221 R CA 0.516 56.757 56.100 0.235 0.000 1.007 221 R CB 0.264 30.646 30.300 0.137 0.000 0.912 221 R HN 0.769 nan 8.270 nan 0.000 0.450 222 S N -1.676 114.238 115.700 0.357 0.000 2.656 222 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 222 S C -2.133 172.841 174.600 0.624 0.000 1.168 222 S CA -0.960 57.470 58.200 0.382 0.000 0.817 222 S CB 2.135 65.470 63.200 0.225 0.000 1.146 222 S HN 0.279 nan 8.310 nan 0.000 0.475 223 W N 1.690 123.232 121.300 0.403 0.000 4.199 223 W HA 0.557 5.218 4.660 0.000 0.000 0.288 223 W C -1.549 175.227 176.519 0.429 0.000 1.244 223 W CA -0.183 57.483 57.345 0.534 0.000 1.309 223 W CB 0.979 30.913 29.460 0.791 0.000 1.199 223 W HN 1.257 nan 8.180 nan 0.000 0.485 224 S N 4.730 120.595 115.700 0.274 0.000 2.532 224 S HA 0.904 5.374 4.470 -0.000 0.000 0.301 224 S C -1.475 172.911 174.600 -0.356 0.000 1.083 224 S CA -0.554 57.557 58.200 -0.148 0.000 1.025 224 S CB 2.668 65.817 63.200 -0.083 0.000 1.056 224 S HN 0.705 nan 8.310 nan 0.000 0.494 225 F N 0.794 120.126 119.950 -1.031 0.000 2.608 225 F HA 0.686 5.212 4.527 -0.000 0.000 0.309 225 F C -1.354 173.898 175.800 -0.914 0.000 1.103 225 F CA -0.069 57.271 58.000 -1.099 0.000 0.954 225 F CB 2.165 40.012 39.000 -1.921 0.000 1.267 225 F HN 0.754 nan 8.300 nan 0.000 0.444 226 T N 3.251 117.123 114.554 -1.137 0.000 3.237 226 T HA 0.524 4.874 4.350 -0.000 0.000 0.319 226 T C -1.353 172.917 174.700 -0.717 0.000 1.037 226 T CA -0.827 60.875 62.100 -0.664 0.000 1.048 226 T CB 1.285 69.928 68.868 -0.376 0.000 1.081 226 T HN 0.700 nan 8.240 nan 0.000 0.455 227 S N 1.834 117.330 115.700 -0.341 0.000 2.526 227 S HA 0.856 5.326 4.470 -0.000 0.000 0.293 227 S C -0.724 173.902 174.600 0.045 0.000 1.092 227 S CA -0.726 57.434 58.200 -0.067 0.000 0.980 227 S CB 1.991 65.312 63.200 0.202 0.000 1.048 227 S HN 0.492 nan 8.310 nan 0.000 0.483 228 T N 3.133 117.732 114.554 0.075 0.000 2.879 228 T HA 0.567 4.916 4.350 -0.000 0.000 0.290 228 T C -1.346 173.419 174.700 0.108 0.000 0.993 228 T CA -0.467 61.675 62.100 0.069 0.000 0.975 228 T CB 1.186 70.070 68.868 0.026 0.000 0.981 228 T HN 0.696 nan 8.240 nan 0.000 0.439 229 L N 4.854 126.143 121.223 0.109 0.000 2.333 229 L HA 0.593 4.933 4.340 -0.000 0.000 0.280 229 L C -0.812 176.110 176.870 0.087 0.000 1.004 229 L CA -0.806 54.107 54.840 0.122 0.000 0.820 229 L CB 0.757 42.900 42.059 0.140 0.000 1.247 229 L HN 0.504 nan 8.230 nan 0.000 0.416 230 I N 4.486 125.105 120.570 0.082 0.000 2.505 230 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 230 I C 0.637 176.792 176.117 0.064 0.000 1.104 230 I CA 0.177 61.513 61.300 0.060 0.000 1.387 230 I CB 0.516 38.547 38.000 0.051 0.000 1.404 230 I HN 0.732 nan 8.210 nan 0.000 0.528 231 T N 1.891 116.476 114.554 0.052 0.000 3.465 231 T HA 0.441 4.791 4.350 -0.000 0.000 0.323 231 T C 0.247 174.971 174.700 0.040 0.000 1.774 231 T CA -0.580 61.549 62.100 0.049 0.000 1.348 231 T CB 0.234 69.127 68.868 0.042 0.000 1.147 231 T HN 0.775 nan 8.240 nan 0.000 0.778 232 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 0.034 0.000 1.349 232 T CB 0.000 68.884 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658