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 3kfx_1_B DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWS NVQSTQDEFE DATA SEQUENCE ELTMSQKNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.273 176.300 -0.045 0.000 0.893 20 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 20 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 21 I N 4.388 124.929 120.570 -0.049 0.000 2.662 21 I HA 0.045 4.200 4.170 -0.024 0.000 0.285 21 I C 0.238 176.286 176.117 -0.115 0.000 1.161 21 I CA 0.308 61.564 61.300 -0.074 0.000 1.415 21 I CB 0.413 38.374 38.000 -0.065 0.000 1.385 21 I HN 0.040 nan 8.210 nan 0.000 0.552 22 K N 7.164 127.471 120.400 -0.155 0.000 2.298 22 K HA 0.302 4.608 4.320 -0.024 0.000 0.280 22 K C -0.452 175.953 176.600 -0.325 0.000 1.032 22 K CA -0.409 55.753 56.287 -0.209 0.000 0.958 22 K CB 0.970 33.337 32.500 -0.221 0.000 0.978 22 K HN 0.456 nan 8.250 nan 0.000 0.472 23 K N 3.244 123.453 120.400 -0.319 0.000 2.394 23 K HA 0.412 4.717 4.320 -0.024 0.000 0.260 23 K C -0.551 175.803 176.600 -0.410 0.000 0.967 23 K CA -0.612 55.370 56.287 -0.509 0.000 0.855 23 K CB 1.136 33.394 32.500 -0.404 0.000 1.101 23 K HN 0.270 nan 8.250 nan 0.000 0.433 24 I N 1.759 122.021 120.570 -0.514 0.000 2.436 24 I HA 0.199 4.354 4.170 -0.024 0.000 0.289 24 I C 0.033 176.127 176.117 -0.037 0.000 1.010 24 I CA -0.567 60.611 61.300 -0.203 0.000 1.098 24 I CB 1.554 39.436 38.000 -0.197 0.000 1.266 24 I HN 0.475 nan 8.210 nan 0.000 0.434 25 S N 6.609 122.404 115.700 0.158 0.000 2.475 25 S HA 0.555 5.011 4.470 -0.024 0.000 0.281 25 S C -0.205 174.572 174.600 0.294 0.000 1.198 25 S CA -0.604 57.783 58.200 0.312 0.000 1.063 25 S CB 0.325 63.769 63.200 0.407 0.000 0.972 25 S HN 0.303 nan 8.310 nan 0.000 0.486 26 I N 5.333 126.101 120.570 0.329 0.000 2.312 26 I HA 0.408 4.564 4.170 -0.024 0.000 0.291 26 I C 0.448 176.753 176.117 0.313 0.000 1.031 26 I CA -0.317 61.156 61.300 0.287 0.000 1.293 26 I CB 0.581 38.748 38.000 0.278 0.000 1.403 26 I HN 0.596 nan 8.210 nan 0.000 0.484 27 E N 4.179 124.558 120.200 0.299 0.000 2.263 27 E HA 0.860 5.195 4.350 -0.024 0.000 0.264 27 E C 0.047 176.889 176.600 0.404 0.000 0.923 27 E CA -0.736 55.899 56.400 0.392 0.000 0.802 27 E CB 3.034 32.928 29.700 0.324 0.000 1.228 27 E HN 0.808 nan 8.360 nan 0.000 0.417 28 G N 1.192 110.234 108.800 0.403 0.000 2.350 28 G HA2 -0.023 3.922 3.960 -0.024 0.000 0.304 28 G HA3 -0.023 3.922 3.960 -0.024 0.000 0.304 28 G C -0.846 174.023 174.900 -0.052 0.000 1.421 28 G CA -0.951 44.203 45.100 0.089 0.000 0.934 28 G HN 0.335 nan 8.290 nan 0.000 0.632 29 N N -0.842 117.730 118.700 -0.212 0.000 2.317 29 N HA 0.323 5.048 4.740 -0.024 0.000 0.245 29 N C 0.950 176.593 175.510 0.220 0.000 1.294 29 N CA -0.540 52.512 53.050 0.004 0.000 0.924 29 N CB 0.297 38.789 38.487 0.008 0.000 1.186 29 N HN 0.491 nan 8.380 nan 0.000 0.495 30 I N 1.449 122.209 120.570 0.316 0.000 2.742 30 I HA -0.067 4.089 4.170 -0.024 0.000 0.287 30 I C 1.232 177.470 176.117 0.201 0.000 1.186 30 I CA 0.591 62.081 61.300 0.317 0.000 1.417 30 I CB -0.149 38.072 38.000 0.368 0.000 1.377 30 I HN 0.688 nan 8.210 nan 0.000 0.556 31 A N 4.638 127.564 122.820 0.176 0.000 2.945 31 A HA -0.249 4.056 4.320 -0.024 0.000 0.251 31 A C 1.745 179.395 177.584 0.109 0.000 1.355 31 A CA 0.882 52.995 52.037 0.126 0.000 0.905 31 A CB -1.891 17.172 19.000 0.105 0.000 1.104 31 A HN 1.043 nan 8.150 nan 0.000 0.733 32 A N -1.127 121.760 122.820 0.111 0.000 1.972 32 A HA 0.408 4.714 4.320 -0.024 0.000 0.219 32 A C 2.583 180.215 177.584 0.081 0.000 1.169 32 A CA 2.269 54.350 52.037 0.073 0.000 0.635 32 A CB -0.502 18.525 19.000 0.045 0.000 0.810 32 A HN 2.771 nan 8.150 nan 0.000 0.446 33 G N -1.656 107.215 108.800 0.119 0.000 2.147 33 G HA2 -0.138 3.807 3.960 -0.024 0.000 0.128 33 G HA3 -0.138 3.807 3.960 -0.024 0.000 0.128 33 G C 0.663 175.692 174.900 0.216 0.000 1.026 33 G CA 0.457 45.656 45.100 0.165 0.000 0.693 33 G HN 0.427 nan 8.290 nan 0.000 0.499 34 K N 0.475 120.988 120.400 0.189 0.000 2.001 34 K HA -0.005 4.300 4.320 -0.024 0.000 0.208 34 K C 2.704 179.438 176.600 0.222 0.000 1.048 34 K CA 1.567 57.987 56.287 0.223 0.000 0.932 34 K CB -0.308 32.319 32.500 0.211 0.000 0.715 34 K HN 0.289 nan 8.250 nan 0.000 0.437 35 S N 0.481 116.278 115.700 0.161 0.000 2.359 35 S HA -0.183 4.272 4.470 -0.024 0.000 0.224 35 S C 1.970 176.627 174.600 0.096 0.000 1.035 35 S CA 2.126 60.392 58.200 0.110 0.000 1.018 35 S CB -0.495 62.748 63.200 0.072 0.000 0.876 35 S HN 0.298 nan 8.310 nan 0.000 0.448 36 T N 1.478 116.098 114.554 0.110 0.000 2.652 36 T HA -0.102 4.233 4.350 -0.024 0.000 0.267 36 T C 1.366 176.168 174.700 0.169 0.000 1.039 36 T CA 1.685 63.820 62.100 0.059 0.000 1.153 36 T CB -0.708 68.190 68.868 0.050 0.000 0.863 36 T HN 0.508 nan 8.240 nan 0.000 0.428 37 F N 1.257 121.349 119.950 0.237 0.000 2.069 37 F HA -0.093 4.419 4.527 -0.024 0.000 0.298 37 F C 2.436 178.336 175.800 0.167 0.000 1.113 37 F CA 0.930 59.129 58.000 0.333 0.000 1.214 37 F CB -0.794 38.345 39.000 0.231 0.000 0.978 37 F HN -0.062 nan 8.300 nan 0.000 0.474 38 V N 0.490 120.421 119.914 0.029 0.000 2.548 38 V HA -0.250 3.855 4.120 -0.024 0.000 0.249 38 V C 1.524 177.512 176.094 -0.176 0.000 1.055 38 V CA 2.319 64.493 62.300 -0.210 0.000 1.065 38 V CB -0.662 31.122 31.823 -0.065 0.000 0.681 38 V HN 0.428 nan 8.190 nan 0.000 0.462 39 N N -0.589 118.073 118.700 -0.062 0.000 2.463 39 N HA 0.121 4.846 4.740 -0.024 0.000 0.181 39 N C 1.507 176.984 175.510 -0.055 0.000 1.078 39 N CA 0.855 53.882 53.050 -0.039 0.000 0.902 39 N CB 0.093 38.571 38.487 -0.015 0.000 0.970 39 N HN 0.459 nan 8.380 nan 0.000 0.451 40 I N 0.057 120.576 120.570 -0.085 0.000 2.385 40 I HA -0.113 4.042 4.170 -0.024 0.000 0.244 40 I C 2.098 178.201 176.117 -0.023 0.000 1.089 40 I CA 0.389 61.645 61.300 -0.074 0.000 1.410 40 I CB -0.058 37.868 38.000 -0.124 0.000 1.117 40 I HN 0.175 nan 8.210 nan 0.000 0.429 41 L N 1.982 123.130 121.223 -0.125 0.000 2.051 41 L HA -0.286 4.040 4.340 -0.024 0.000 0.214 41 L C 2.596 179.522 176.870 0.094 0.000 1.076 41 L CA 2.235 56.998 54.840 -0.130 0.000 0.758 41 L CB -0.489 41.196 42.059 -0.622 0.000 0.890 41 L HN 0.396 nan 8.230 nan 0.000 0.433 42 K N -1.335 119.090 120.400 0.042 0.000 2.280 42 K HA -0.188 4.117 4.320 -0.024 0.000 0.202 42 K C 1.743 178.471 176.600 0.213 0.000 1.047 42 K CA 0.894 57.328 56.287 0.244 0.000 0.942 42 K CB -0.236 32.359 32.500 0.158 0.000 0.739 42 K HN 0.373 nan 8.250 nan 0.000 0.457 43 Q N 1.091 120.953 119.800 0.103 0.000 2.224 43 Q HA -0.016 4.309 4.340 -0.024 0.000 0.203 43 Q C 2.102 178.097 176.000 -0.009 0.000 0.970 43 Q CA 0.979 56.807 55.803 0.042 0.000 0.865 43 Q CB -0.148 28.604 28.738 0.024 0.000 0.922 43 Q HN 0.477 nan 8.270 nan 0.000 0.445 44 L N -0.171 121.044 121.223 -0.013 0.000 2.265 44 L HA -0.067 4.259 4.340 -0.024 0.000 0.215 44 L C 1.163 177.792 176.870 -0.401 0.000 1.117 44 L CA 0.516 55.258 54.840 -0.164 0.000 0.782 44 L CB -0.069 41.910 42.059 -0.134 0.000 0.914 44 L HN -0.067 nan 8.230 nan 0.000 0.441 45 S N -1.811 113.601 115.700 -0.480 0.000 2.572 45 S HA 0.453 4.908 4.470 -0.024 0.000 0.274 45 S C 0.551 174.994 174.600 -0.261 0.000 1.150 45 S CA 0.070 57.920 58.200 -0.583 0.000 0.944 45 S CB 1.848 64.241 63.200 -1.344 0.000 1.071 45 S HN 0.149 nan 8.310 nan 0.000 0.479 46 E N 2.220 122.321 120.200 -0.166 0.000 2.338 46 E HA -0.092 4.243 4.350 -0.024 0.000 0.197 46 E C 0.700 177.297 176.600 -0.005 0.000 1.007 46 E CA 1.539 57.906 56.400 -0.055 0.000 0.849 46 E CB -0.532 29.139 29.700 -0.048 0.000 0.774 46 E HN 0.752 nan 8.360 nan 0.000 0.506 47 D N -1.385 118.991 120.400 -0.040 0.000 2.340 47 D HA 0.036 4.661 4.640 -0.024 0.000 0.220 47 D C -0.430 176.073 176.300 0.339 0.000 1.039 47 D CA -0.038 54.013 54.000 0.086 0.000 0.866 47 D CB -0.004 40.831 40.800 0.057 0.000 0.913 47 D HN 0.519 nan 8.370 nan 0.000 0.523 48 W N 1.446 122.796 121.300 0.083 0.000 2.349 48 W HA 0.553 5.197 4.660 -0.026 0.000 0.309 48 W C 0.465 177.083 176.519 0.166 0.000 1.083 48 W CA -0.910 56.540 57.345 0.174 0.000 1.224 48 W CB 0.630 30.277 29.460 0.310 0.000 1.256 48 W HN -0.314 nan 8.180 nan 0.000 0.461 49 E N 0.799 121.225 120.200 0.377 0.000 2.369 49 E HA 0.719 5.054 4.350 -0.024 0.000 0.270 49 E C -1.449 175.332 176.600 0.301 0.000 0.909 49 E CA -0.827 55.732 56.400 0.265 0.000 0.775 49 E CB 2.487 32.285 29.700 0.163 0.000 1.270 49 E HN 0.060 nan 8.360 nan 0.000 0.445 50 V N 1.812 121.867 119.914 0.236 0.000 2.628 50 V HA 0.454 4.559 4.120 -0.024 0.000 0.306 50 V C -0.680 175.534 176.094 0.201 0.000 1.045 50 V CA -0.942 61.505 62.300 0.244 0.000 0.905 50 V CB 1.976 33.905 31.823 0.176 0.000 0.997 50 V HN 0.489 nan 8.190 nan 0.000 0.436 51 V N 6.429 126.500 119.914 0.261 0.000 2.304 51 V HA 0.331 4.436 4.120 -0.024 0.000 0.269 51 V C -2.040 174.135 176.094 0.135 0.000 1.036 51 V CA -1.570 60.844 62.300 0.189 0.000 0.840 51 V CB 1.010 32.964 31.823 0.218 0.000 1.036 51 V HN 0.741 nan 8.190 nan 0.000 0.466 52 P HA 0.205 nan 4.420 nan 0.000 0.274 52 P C -0.140 177.141 177.300 -0.032 0.000 1.246 52 P CA -0.436 62.681 63.100 0.028 0.000 0.795 52 P CB 1.020 32.713 31.700 -0.011 0.000 1.006 53 E N 1.186 121.354 120.200 -0.054 0.000 2.360 53 E HA 0.100 4.436 4.350 -0.024 0.000 0.269 53 E C -1.631 174.731 176.600 -0.397 0.000 1.022 53 E CA -1.720 54.587 56.400 -0.155 0.000 0.887 53 E CB 0.191 29.833 29.700 -0.096 0.000 0.990 53 E HN 0.266 nan 8.360 nan 0.000 0.426 54 P HA -0.022 nan 4.420 nan 0.000 0.246 54 P C 0.730 177.169 177.300 -1.434 0.000 1.686 54 P CA 0.105 62.752 63.100 -0.756 0.000 0.867 54 P CB 0.032 31.434 31.700 -0.497 0.000 1.733 55 V N 1.189 120.372 119.914 -1.218 0.000 2.332 55 V HA -0.329 3.776 4.120 -0.024 0.000 0.248 55 V C 2.205 178.043 176.094 -0.427 0.000 1.055 55 V CA 2.580 64.327 62.300 -0.922 0.000 1.038 55 V CB -0.963 30.654 31.823 -0.344 0.000 0.651 55 V HN 0.296 nan 8.190 nan 0.000 0.450 56 A N 0.252 122.887 122.820 -0.307 0.000 1.917 56 A HA -0.243 4.062 4.320 -0.024 0.000 0.219 56 A C 2.199 179.731 177.584 -0.086 0.000 1.182 56 A CA 1.910 53.864 52.037 -0.139 0.000 0.633 56 A CB -0.581 18.352 19.000 -0.113 0.000 0.819 56 A HN 0.550 nan 8.150 nan 0.000 0.448 57 R N -1.116 119.279 120.500 -0.176 0.000 2.189 57 R HA -0.115 4.210 4.340 -0.024 0.000 0.223 57 R C 1.659 178.144 176.300 0.308 0.000 1.092 57 R CA 0.902 57.010 56.100 0.014 0.000 0.989 57 R CB -0.505 29.769 30.300 -0.043 0.000 0.876 57 R HN 0.833 nan 8.270 nan 0.000 0.457 58 W N 0.523 121.888 121.300 0.109 0.000 2.494 58 W HA 0.084 4.729 4.660 -0.026 0.000 0.286 58 W C 2.103 178.715 176.519 0.154 0.000 1.218 58 W CA 0.722 58.165 57.345 0.164 0.000 1.313 58 W CB -1.229 28.331 29.460 0.165 0.000 1.105 58 W HN 0.113 nan 8.180 nan 0.000 0.561 59 S N -0.707 115.172 115.700 0.299 0.000 2.562 59 S HA -0.001 4.454 4.470 -0.024 0.000 0.221 59 S C 0.527 175.194 174.600 0.112 0.000 0.975 59 S CA 0.230 58.542 58.200 0.186 0.000 0.918 59 S CB -0.548 62.735 63.200 0.139 0.000 0.772 59 S HN 0.350 nan 8.310 nan 0.000 0.531 60 N N 0.579 119.346 118.700 0.112 0.000 2.685 60 N HA 0.286 5.011 4.740 -0.024 0.000 0.252 60 N C -1.704 173.857 175.510 0.086 0.000 1.261 60 N CA -0.350 52.740 53.050 0.068 0.000 0.768 60 N CB 1.519 40.031 38.487 0.042 0.000 1.304 60 N HN -0.010 nan 8.380 nan 0.000 0.536 61 V N 3.009 122.961 119.914 0.063 0.000 2.427 61 V HA 0.231 4.337 4.120 -0.024 0.000 0.268 61 V C -0.014 176.093 176.094 0.022 0.000 1.046 61 V CA 0.225 62.554 62.300 0.049 0.000 0.970 61 V CB 0.883 32.663 31.823 -0.072 0.000 1.001 61 V HN 0.626 nan 8.190 nan 0.000 0.476 62 Q N 3.000 122.838 119.800 0.065 0.000 2.397 62 Q HA 0.674 4.999 4.340 -0.024 0.000 0.275 62 Q C -0.566 175.473 176.000 0.065 0.000 1.090 62 Q CA -0.563 55.268 55.803 0.046 0.000 0.809 62 Q CB 2.703 31.468 28.738 0.045 0.000 1.362 62 Q HN 0.845 nan 8.270 nan 0.000 0.431 63 S N -0.261 115.463 115.700 0.040 0.000 2.677 63 S HA 0.529 4.984 4.470 -0.024 0.000 0.304 63 S C -0.166 174.457 174.600 0.038 0.000 1.108 63 S CA -0.729 57.501 58.200 0.051 0.000 0.944 63 S CB 1.858 65.080 63.200 0.036 0.000 1.127 63 S HN 0.495 nan 8.310 nan 0.000 0.511 64 T N 1.247 115.824 114.554 0.039 0.000 2.930 64 T HA 0.187 4.523 4.350 -0.024 0.000 0.306 64 T C -0.110 174.602 174.700 0.020 0.000 1.045 64 T CA 0.054 62.170 62.100 0.026 0.000 1.134 64 T CB -0.142 68.741 68.868 0.024 0.000 0.961 64 T HN 0.635 nan 8.240 nan 0.000 0.545 65 Q N 2.771 122.579 119.800 0.013 0.000 2.260 65 Q HA 0.206 4.532 4.340 -0.024 0.000 0.242 65 Q C 0.255 176.261 176.000 0.009 0.000 0.932 65 Q CA -0.760 55.051 55.803 0.013 0.000 0.891 65 Q CB 0.793 29.537 28.738 0.010 0.000 1.222 65 Q HN 0.731 nan 8.270 nan 0.000 0.453 66 D N 1.249 121.663 120.400 0.024 0.000 2.400 66 D HA -0.128 4.497 4.640 -0.024 0.000 0.238 66 D C 0.484 176.776 176.300 -0.014 0.000 1.157 66 D CA 0.337 54.356 54.000 0.030 0.000 0.889 66 D CB 1.015 41.863 40.800 0.079 0.000 1.199 66 D HN 0.678 nan 8.370 nan 0.000 0.436 67 E N 1.953 122.096 120.200 -0.095 0.000 2.153 67 E HA -0.167 4.168 4.350 -0.024 0.000 0.194 67 E C 1.548 177.913 176.600 -0.392 0.000 0.988 67 E CA 0.963 57.192 56.400 -0.285 0.000 0.811 67 E CB 0.019 29.448 29.700 -0.452 0.000 0.746 67 E HN 0.578 nan 8.360 nan 0.000 0.466 68 F N 0.831 120.785 119.950 0.007 0.000 2.262 68 F HA 0.061 4.592 4.527 0.008 0.000 0.292 68 F C 2.335 178.138 175.800 0.005 0.000 1.081 68 F CA 0.485 58.488 58.000 0.006 0.000 1.355 68 F CB -0.035 38.969 39.000 0.005 0.000 1.069 68 F HN -0.067 nan 8.300 nan 0.000 0.506 69 E N 0.749 121.051 120.200 0.169 0.000 2.153 69 E HA -0.248 4.088 4.350 -0.024 0.000 0.194 69 E C 1.912 178.544 176.600 0.054 0.000 0.988 69 E CA 1.512 57.971 56.400 0.098 0.000 0.811 69 E CB -0.409 29.337 29.700 0.077 0.000 0.746 69 E HN 0.630 nan 8.360 nan 0.000 0.466 70 E N 1.023 121.240 120.200 0.027 0.000 2.338 70 E HA -0.139 4.196 4.350 -0.024 0.000 0.197 70 E C 1.884 178.490 176.600 0.009 0.000 1.007 70 E CA 0.544 56.949 56.400 0.008 0.000 0.849 70 E CB -0.207 29.485 29.700 -0.013 0.000 0.774 70 E HN 0.279 nan 8.360 nan 0.000 0.506 71 L N 1.134 122.370 121.223 0.021 0.000 2.395 71 L HA 0.019 4.345 4.340 -0.024 0.000 0.218 71 L C 2.101 178.990 176.870 0.032 0.000 1.130 71 L CA 1.433 56.288 54.840 0.025 0.000 0.826 71 L CB -0.141 41.942 42.059 0.040 0.000 0.941 71 L HN 0.371 nan 8.230 nan 0.000 0.451 72 T N -5.528 109.049 114.554 0.038 0.000 2.975 72 T HA 0.240 4.575 4.350 -0.024 0.000 0.261 72 T C 0.597 175.312 174.700 0.025 0.000 0.984 72 T CA -0.232 61.887 62.100 0.032 0.000 0.911 72 T CB 0.614 69.505 68.868 0.038 0.000 1.127 72 T HN -0.153 nan 8.240 nan 0.000 0.514 73 M N 3.532 123.147 119.600 0.025 0.000 2.383 73 M HA 0.550 5.016 4.480 -0.024 0.000 0.325 73 M C -0.180 176.129 176.300 0.015 0.000 1.092 73 M CA -0.614 54.698 55.300 0.020 0.000 0.961 73 M CB 2.092 34.706 32.600 0.023 0.000 1.672 73 M HN 0.391 nan 8.290 nan 0.000 0.438 74 S N 2.595 118.302 115.700 0.011 0.000 2.603 74 S HA 0.310 4.765 4.470 -0.024 0.000 0.268 74 S C -0.226 174.379 174.600 0.008 0.000 1.317 74 S CA -0.591 57.614 58.200 0.008 0.000 1.012 74 S CB 0.887 64.091 63.200 0.006 0.000 0.926 74 S HN 0.605 nan 8.310 nan 0.000 0.539 75 Q N 1.461 121.265 119.800 0.006 0.000 2.344 75 Q HA 0.436 4.761 4.340 -0.024 0.000 0.253 75 Q C -0.020 175.984 176.000 0.007 0.000 1.050 75 Q CA 0.012 55.820 55.803 0.007 0.000 0.912 75 Q CB -0.168 28.575 28.738 0.007 0.000 1.258 75 Q HN 0.821 nan 8.270 nan 0.000 0.443 76 K N 3.278 123.682 120.400 0.007 0.000 2.202 76 K HA 0.275 4.581 4.320 -0.024 0.000 0.264 76 K C -0.081 176.522 176.600 0.005 0.000 1.010 76 K CA -0.434 55.855 56.287 0.005 0.000 0.940 76 K CB 0.094 32.596 32.500 0.003 0.000 0.983 76 K HN 0.798 nan 8.250 nan 0.000 0.475 77 N N 0.556 119.258 118.700 0.003 0.000 2.454 77 N HA 0.236 4.962 4.740 -0.024 0.000 0.260 77 N C 0.607 176.116 175.510 -0.000 0.000 1.218 77 N CA 0.865 53.917 53.050 0.004 0.000 0.904 77 N CB 1.107 39.596 38.487 0.003 0.000 1.065 77 N HN 0.834 nan 8.380 nan 0.000 0.462 78 G N 0.167 108.967 108.800 0.001 0.000 2.606 78 G HA2 0.576 4.521 3.960 -0.024 0.000 0.262 78 G HA3 0.576 4.521 3.960 -0.024 0.000 0.262 78 G C 0.323 175.211 174.900 -0.021 0.000 1.394 78 G CA -0.515 44.578 45.100 -0.012 0.000 1.044 78 G HN 0.558 nan 8.290 nan 0.000 0.553 79 G N -1.064 107.708 108.800 -0.046 0.000 2.684 79 G HA2 0.319 4.265 3.960 -0.024 0.000 0.255 79 G HA3 0.319 4.265 3.960 -0.024 0.000 0.255 79 G C -0.189 174.685 174.900 -0.044 0.000 1.219 79 G CA -0.396 44.663 45.100 -0.069 0.000 0.901 79 G HN 0.502 nan 8.290 nan 0.000 0.548 80 N N 0.287 118.954 118.700 -0.056 0.000 2.706 80 N HA 0.130 4.855 4.740 -0.024 0.000 0.240 80 N C 0.809 176.302 175.510 -0.029 0.000 1.039 80 N CA -0.530 52.519 53.050 -0.001 0.000 0.888 80 N CB 1.486 39.979 38.487 0.011 0.000 1.128 80 N HN 0.158 nan 8.380 nan 0.000 0.512 81 V N 4.414 124.344 119.914 0.027 0.000 2.719 81 V HA -0.085 4.020 4.120 -0.024 0.000 0.252 81 V C 1.996 178.193 176.094 0.173 0.000 1.065 81 V CA 0.995 63.303 62.300 0.013 0.000 1.086 81 V CB -0.347 31.492 31.823 0.026 0.000 0.700 81 V HN 0.578 nan 8.190 nan 0.000 0.467 82 L N 0.471 121.876 121.223 0.304 0.000 2.012 82 L HA -0.241 4.084 4.340 -0.024 0.000 0.210 82 L C 2.463 179.320 176.870 -0.022 0.000 1.073 82 L CA 2.785 57.724 54.840 0.164 0.000 0.748 82 L CB -0.842 41.437 42.059 0.367 0.000 0.891 82 L HN 0.499 nan 8.230 nan 0.000 0.431 83 Q N -1.456 118.382 119.800 0.063 0.000 2.172 83 Q HA -0.179 4.147 4.340 -0.024 0.000 0.200 83 Q C 2.175 178.169 176.000 -0.010 0.000 0.964 83 Q CA 1.484 57.330 55.803 0.071 0.000 0.855 83 Q CB -0.033 28.733 28.738 0.047 0.000 0.918 83 Q HN 0.569 nan 8.270 nan 0.000 0.444 84 M N -0.218 119.309 119.600 -0.122 0.000 2.132 84 M HA -0.167 4.299 4.480 -0.024 0.000 0.263 84 M C 2.347 178.610 176.300 -0.060 0.000 1.065 84 M CA 1.149 56.295 55.300 -0.256 0.000 1.122 84 M CB -0.231 31.919 32.600 -0.749 0.000 1.365 84 M HN 0.341 nan 8.290 nan 0.000 0.411 85 M N -0.240 119.308 119.600 -0.087 0.000 2.086 85 M HA -0.233 4.232 4.480 -0.024 0.000 0.261 85 M C 1.889 178.093 176.300 -0.161 0.000 1.067 85 M CA 2.131 57.361 55.300 -0.117 0.000 1.116 85 M CB -0.571 31.741 32.600 -0.480 0.000 1.348 85 M HN 0.256 nan 8.290 nan 0.000 0.407 86 Y N 0.636 120.870 120.300 -0.110 0.000 2.242 86 Y HA -0.194 4.342 4.550 -0.024 0.000 0.291 86 Y C 2.367 178.232 175.900 -0.058 0.000 1.137 86 Y CA 1.342 59.370 58.100 -0.120 0.000 1.181 86 Y CB -0.167 38.212 38.460 -0.135 0.000 0.989 86 Y HN 0.394 nan 8.280 nan 0.000 0.527 87 E N 0.157 120.435 120.200 0.130 0.000 2.107 87 E HA -0.128 4.208 4.350 -0.024 0.000 0.191 87 E C 0.798 177.470 176.600 0.121 0.000 0.982 87 E CA 0.874 57.337 56.400 0.105 0.000 0.809 87 E CB 0.183 29.936 29.700 0.089 0.000 0.756 87 E HN 0.105 nan 8.360 nan 0.000 0.459 88 K N 0.067 120.573 120.400 0.176 0.000 3.050 88 K HA 0.140 4.445 4.320 -0.024 0.000 0.185 88 K C -2.442 174.258 176.600 0.168 0.000 1.147 88 K CA -1.336 55.061 56.287 0.183 0.000 0.916 88 K CB 1.240 33.901 32.500 0.268 0.000 1.119 88 K HN -0.171 nan 8.250 nan 0.000 0.605 89 P HA -0.148 nan 4.420 nan 0.000 0.218 89 P C 1.142 178.470 177.300 0.046 0.000 1.149 89 P CA 1.230 64.366 63.100 0.060 0.000 0.817 89 P CB 0.365 32.084 31.700 0.032 0.000 0.785 90 E N 0.165 120.374 120.200 0.014 0.000 2.338 90 E HA -0.184 4.152 4.350 -0.024 0.000 0.197 90 E C 2.050 178.601 176.600 -0.081 0.000 1.007 90 E CA 1.325 57.713 56.400 -0.020 0.000 0.849 90 E CB -0.900 28.784 29.700 -0.026 0.000 0.774 90 E HN 0.118 nan 8.360 nan 0.000 0.506 91 R N -1.757 118.648 120.500 -0.158 0.000 2.123 91 R HA 0.168 4.493 4.340 -0.024 0.000 0.209 91 R C 1.350 177.339 176.300 -0.520 0.000 1.078 91 R CA 1.073 56.909 56.100 -0.439 0.000 1.028 91 R CB -0.469 29.424 30.300 -0.678 0.000 0.939 91 R HN 0.539 nan 8.270 nan 0.000 0.463 92 W N 0.003 121.330 121.300 0.046 0.000 3.177 92 W HA 0.365 5.011 4.660 -0.024 0.000 0.309 92 W C 1.823 178.390 176.519 0.081 0.000 1.224 92 W CA -0.138 57.243 57.345 0.059 0.000 1.718 92 W CB 0.459 29.935 29.460 0.026 0.000 1.078 92 W HN -0.013 nan 8.180 nan 0.000 0.618 93 S N 1.030 116.871 115.700 0.234 0.000 2.353 93 S HA -0.260 4.196 4.470 -0.024 0.000 0.222 93 S C 1.562 176.297 174.600 0.225 0.000 1.035 93 S CA 1.661 59.969 58.200 0.179 0.000 1.025 93 S CB -0.712 62.559 63.200 0.119 0.000 0.902 93 S HN 0.360 nan 8.310 nan 0.000 0.440 94 F N 2.421 122.437 119.950 0.109 0.000 2.095 94 F HA -0.190 4.323 4.527 -0.023 0.000 0.298 94 F C 2.433 178.307 175.800 0.123 0.000 1.104 94 F CA 1.822 59.889 58.000 0.111 0.000 1.232 94 F CB -0.980 38.069 39.000 0.082 0.000 0.987 94 F HN 0.114 nan 8.300 nan 0.000 0.475 95 T N 0.777 115.468 114.554 0.229 0.000 2.708 95 T HA -0.244 4.091 4.350 -0.024 0.000 0.266 95 T C 1.699 176.406 174.700 0.011 0.000 1.037 95 T CA 1.769 63.946 62.100 0.129 0.000 1.146 95 T CB -0.879 68.220 68.868 0.386 0.000 0.865 95 T HN 0.422 nan 8.240 nan 0.000 0.435 96 F N 1.866 121.805 119.950 -0.018 0.000 2.095 96 F HA -0.167 4.347 4.527 -0.022 0.000 0.298 96 F C 2.593 178.259 175.800 -0.223 0.000 1.104 96 F CA 1.279 59.204 58.000 -0.126 0.000 1.232 96 F CB -0.193 38.721 39.000 -0.144 0.000 0.987 96 F HN -0.006 nan 8.300 nan 0.000 0.475 97 Q N -0.002 119.794 119.800 -0.007 0.000 2.119 97 Q HA -0.123 4.202 4.340 -0.024 0.000 0.201 97 Q C 2.267 178.241 176.000 -0.044 0.000 0.972 97 Q CA 2.019 57.798 55.803 -0.039 0.000 0.847 97 Q CB -1.049 27.669 28.738 -0.032 0.000 0.903 97 Q HN 0.413 nan 8.270 nan 0.000 0.433 98 T N 0.733 115.141 114.554 -0.242 0.000 2.652 98 T HA -0.192 4.144 4.350 -0.024 0.000 0.267 98 T C 1.632 176.166 174.700 -0.277 0.000 1.039 98 T CA 1.498 63.303 62.100 -0.492 0.000 1.153 98 T CB -0.505 67.808 68.868 -0.925 0.000 0.863 98 T HN 0.263 nan 8.240 nan 0.000 0.428 99 Y N 2.019 122.070 120.300 -0.416 0.000 2.181 99 Y HA 0.014 4.548 4.550 -0.027 0.000 0.288 99 Y C 2.543 178.200 175.900 -0.405 0.000 1.146 99 Y CA 0.524 58.415 58.100 -0.349 0.000 1.164 99 Y CB -0.951 37.292 38.460 -0.362 0.000 0.982 99 Y HN 0.193 nan 8.280 nan 0.000 0.515 100 A N -1.013 121.301 122.820 -0.843 0.000 1.892 100 A HA -0.309 3.996 4.320 -0.024 0.000 0.218 100 A C 2.558 179.984 177.584 -0.264 0.000 1.188 100 A CA 1.996 53.386 52.037 -1.079 0.000 0.631 100 A CB -1.720 16.485 19.000 -1.326 0.000 0.822 100 A HN 0.652 nan 8.150 nan 0.000 0.447 101 C N -1.348 117.919 119.300 -0.056 0.000 2.486 101 C HA 0.112 4.557 4.460 -0.024 0.000 0.279 101 C C 2.554 177.606 174.990 0.102 0.000 1.302 101 C CA 0.780 59.867 59.018 0.115 0.000 1.720 101 C CB -1.489 26.444 27.740 0.321 0.000 2.030 101 C HN 0.652 nan 8.230 nan 0.000 0.490 102 L N 1.760 123.138 121.223 0.258 0.000 2.013 102 L HA -0.159 4.166 4.340 -0.024 0.000 0.212 102 L C 2.750 179.613 176.870 -0.012 0.000 1.073 102 L CA 2.867 57.821 54.840 0.191 0.000 0.753 102 L CB -0.469 41.749 42.059 0.265 0.000 0.890 102 L HN 0.552 nan 8.230 nan 0.000 0.432 103 S N -0.826 114.788 115.700 -0.144 0.000 2.402 103 S HA -0.244 4.212 4.470 -0.024 0.000 0.229 103 S C 2.119 176.682 174.600 -0.062 0.000 1.021 103 S CA 1.070 59.180 58.200 -0.150 0.000 0.974 103 S CB -0.636 62.432 63.200 -0.220 0.000 0.800 103 S HN 0.576 nan 8.310 nan 0.000 0.484 104 R N 1.270 121.761 120.500 -0.015 0.000 2.062 104 R HA 0.068 4.393 4.340 -0.024 0.000 0.231 104 R C 2.306 178.503 176.300 -0.172 0.000 1.136 104 R CA 1.611 57.676 56.100 -0.059 0.000 0.948 104 R CB -0.516 29.774 30.300 -0.016 0.000 0.845 104 R HN 0.472 nan 8.270 nan 0.000 0.430 105 I N 0.797 121.260 120.570 -0.178 0.000 2.208 105 I HA -0.323 3.833 4.170 -0.024 0.000 0.245 105 I C 2.868 178.843 176.117 -0.236 0.000 1.097 105 I CA 1.589 62.733 61.300 -0.261 0.000 1.363 105 I CB -0.376 37.497 38.000 -0.212 0.000 1.051 105 I HN 0.305 nan 8.210 nan 0.000 0.413 106 R N 1.318 121.735 120.500 -0.138 0.000 2.073 106 R HA -0.193 4.132 4.340 -0.024 0.000 0.234 106 R C 2.356 178.581 176.300 -0.124 0.000 1.134 106 R CA 1.777 57.813 56.100 -0.106 0.000 0.952 106 R CB -0.305 29.964 30.300 -0.051 0.000 0.850 106 R HN 0.343 nan 8.270 nan 0.000 0.433 107 A N 0.614 123.356 122.820 -0.129 0.000 1.898 107 A HA -0.171 4.135 4.320 -0.024 0.000 0.216 107 A C 2.093 179.589 177.584 -0.147 0.000 1.181 107 A CA 1.370 53.336 52.037 -0.118 0.000 0.620 107 A CB -0.441 18.492 19.000 -0.112 0.000 0.819 107 A HN 0.525 nan 8.150 nan 0.000 0.442 108 Q N -0.430 119.219 119.800 -0.250 0.000 2.050 108 Q HA -0.080 4.246 4.340 -0.024 0.000 0.202 108 Q C 2.104 177.976 176.000 -0.212 0.000 0.980 108 Q CA 1.408 57.002 55.803 -0.349 0.000 0.840 108 Q CB -0.320 27.974 28.738 -0.741 0.000 0.898 108 Q HN 0.663 nan 8.270 nan 0.000 0.424 109 L N 0.112 121.180 121.223 -0.258 0.000 2.083 109 L HA -0.204 4.121 4.340 -0.024 0.000 0.209 109 L C 2.492 179.291 176.870 -0.118 0.000 1.083 109 L CA 0.965 55.672 54.840 -0.223 0.000 0.752 109 L CB -0.590 41.283 42.059 -0.310 0.000 0.899 109 L HN 0.238 nan 8.230 nan 0.000 0.433 110 A N -1.011 121.752 122.820 -0.095 0.000 1.902 110 A HA -0.180 4.125 4.320 -0.024 0.000 0.217 110 A C 2.487 180.056 177.584 -0.024 0.000 1.181 110 A CA 2.044 54.050 52.037 -0.053 0.000 0.623 110 A CB -0.508 18.464 19.000 -0.046 0.000 0.818 110 A HN 0.345 nan 8.150 nan 0.000 0.443 111 S N -0.844 114.851 115.700 -0.007 0.000 2.428 111 S HA 0.026 4.482 4.470 -0.024 0.000 0.230 111 S C 1.767 176.395 174.600 0.045 0.000 1.014 111 S CA 0.865 59.086 58.200 0.035 0.000 0.957 111 S CB -0.286 62.961 63.200 0.078 0.000 0.784 111 S HN 0.493 nan 8.310 nan 0.000 0.499 112 L N 1.657 122.904 121.223 0.041 0.000 2.093 112 L HA -0.047 4.279 4.340 -0.024 0.000 0.208 112 L C 1.814 178.686 176.870 0.004 0.000 1.085 112 L CA 1.028 55.890 54.840 0.036 0.000 0.755 112 L CB -0.186 41.889 42.059 0.027 0.000 0.904 112 L HN 0.245 nan 8.230 nan 0.000 0.435 113 N N -0.882 117.810 118.700 -0.012 0.000 2.416 113 N HA -0.007 4.718 4.740 -0.024 0.000 0.177 113 N C 1.441 176.947 175.510 -0.007 0.000 1.036 113 N CA 1.189 54.230 53.050 -0.015 0.000 0.901 113 N CB 0.309 38.780 38.487 -0.026 0.000 0.976 113 N HN 0.388 nan 8.380 nan 0.000 0.444 114 G N -0.706 108.093 108.800 -0.001 0.000 3.079 114 G HA2 0.246 4.191 3.960 -0.024 0.000 0.233 114 G HA3 0.246 4.191 3.960 -0.024 0.000 0.233 114 G C 0.462 175.368 174.900 0.010 0.000 1.062 114 G CA 0.168 45.269 45.100 0.002 0.000 0.809 114 G HN 0.401 nan 8.290 nan 0.000 0.535 115 K N -0.115 120.295 120.400 0.017 0.000 2.306 115 K HA 0.769 5.074 4.320 -0.024 0.000 0.236 115 K C 0.830 177.445 176.600 0.024 0.000 1.013 115 K CA -0.522 55.780 56.287 0.025 0.000 0.857 115 K CB 0.245 32.768 32.500 0.039 0.000 1.214 115 K HN 0.453 nan 8.250 nan 0.000 0.449 116 L N -1.679 119.562 121.223 0.029 0.000 4.001 116 L HA -0.302 4.023 4.340 -0.024 0.000 0.413 116 L C 2.169 179.049 176.870 0.017 0.000 1.185 116 L CA 1.069 55.927 54.840 0.030 0.000 0.963 116 L CB -2.230 39.851 42.059 0.036 0.000 1.976 116 L HN 0.973 nan 8.230 nan 0.000 0.939 117 K N -0.806 119.601 120.400 0.012 0.000 2.515 117 K HA -0.085 4.220 4.320 -0.024 0.000 0.196 117 K C 1.130 177.732 176.600 0.005 0.000 1.038 117 K CA 1.818 58.108 56.287 0.006 0.000 0.967 117 K CB -0.191 32.311 32.500 0.004 0.000 0.780 117 K HN 0.587 nan 8.250 nan 0.000 0.483 118 D N -0.930 119.474 120.400 0.007 0.000 2.535 118 D HA 0.269 4.895 4.640 -0.024 0.000 0.229 118 D C -0.371 175.932 176.300 0.005 0.000 1.238 118 D CA 0.119 54.121 54.000 0.004 0.000 0.824 118 D CB 0.700 41.501 40.800 0.002 0.000 1.045 118 D HN 0.454 nan 8.370 nan 0.000 0.500 119 A N 0.616 123.442 122.820 0.010 0.000 2.327 119 A HA 0.524 4.829 4.320 -0.024 0.000 0.283 119 A C 1.317 178.907 177.584 0.010 0.000 1.127 119 A CA 0.102 52.147 52.037 0.014 0.000 0.810 119 A CB 0.745 19.765 19.000 0.034 0.000 1.066 119 A HN 0.134 nan 8.150 nan 0.000 0.492 120 E N 1.297 121.500 120.200 0.006 0.000 2.046 120 E HA 0.200 4.535 4.350 -0.024 0.000 0.190 120 E C 1.089 177.698 176.600 0.014 0.000 0.982 120 E CA 1.739 58.142 56.400 0.004 0.000 0.800 120 E CB -0.478 29.220 29.700 -0.003 0.000 0.756 120 E HN 1.382 nan 8.360 nan 0.000 0.449 121 K N 1.779 122.198 120.400 0.032 0.000 2.753 121 K HA 0.485 4.791 4.320 -0.024 0.000 0.185 121 K C -2.916 173.744 176.600 0.100 0.000 1.071 121 K CA -1.326 54.994 56.287 0.055 0.000 0.999 121 K CB 0.525 33.067 32.500 0.070 0.000 1.244 121 K HN 0.307 nan 8.250 nan 0.000 0.594 122 P HA 0.372 nan 4.420 nan 0.000 0.276 122 P C -0.492 176.812 177.300 0.007 0.000 1.235 122 P CA -0.250 62.893 63.100 0.070 0.000 0.772 122 P CB 1.433 33.148 31.700 0.024 0.000 0.871 123 V N 4.959 124.878 119.914 0.008 0.000 2.531 123 V HA 0.275 4.381 4.120 -0.024 0.000 0.301 123 V C -0.080 175.780 176.094 -0.392 0.000 1.034 123 V CA -0.741 61.359 62.300 -0.334 0.000 0.865 123 V CB 1.836 33.246 31.823 -0.688 0.000 0.995 123 V HN 0.377 nan 8.190 nan 0.000 0.424 124 L N 5.777 126.715 121.223 -0.475 0.000 2.280 124 L HA 0.642 4.968 4.340 -0.024 0.000 0.287 124 L C -0.871 175.630 176.870 -0.615 0.000 1.023 124 L CA 0.037 54.654 54.840 -0.372 0.000 0.819 124 L CB 0.757 42.673 42.059 -0.238 0.000 1.212 124 L HN 0.457 nan 8.230 nan 0.000 0.420 125 F N 5.234 125.077 119.950 -0.180 0.000 2.411 125 F HA 0.409 4.921 4.527 -0.025 0.000 0.350 125 F C 0.024 175.861 175.800 0.062 0.000 1.114 125 F CA -0.112 57.809 58.000 -0.132 0.000 1.135 125 F CB 0.555 39.524 39.000 -0.052 0.000 1.120 125 F HN 0.264 nan 8.300 nan 0.000 0.495 126 F N 1.770 121.847 119.950 0.212 0.000 2.408 126 F HA 0.267 4.779 4.527 -0.025 0.000 0.344 126 F C 0.559 176.481 175.800 0.203 0.000 1.112 126 F CA -1.065 57.035 58.000 0.167 0.000 1.096 126 F CB 0.927 40.009 39.000 0.137 0.000 1.129 126 F HN 0.418 nan 8.300 nan 0.000 0.486 127 E N 5.260 125.679 120.200 0.364 0.000 2.029 127 E HA 0.183 4.518 4.350 -0.024 0.000 0.276 127 E C -0.274 176.499 176.600 0.288 0.000 1.163 127 E CA -0.105 56.464 56.400 0.283 0.000 0.909 127 E CB 0.397 30.212 29.700 0.192 0.000 1.046 127 E HN 0.535 nan 8.360 nan 0.000 0.406 128 R N 0.320 121.031 120.500 0.352 0.000 3.876 128 R HA -0.170 4.155 4.340 -0.024 0.000 0.488 128 R C -0.530 175.977 176.300 0.344 0.000 0.241 128 R CA 0.954 57.285 56.100 0.385 0.000 1.529 128 R CB -1.119 29.411 30.300 0.383 0.000 1.077 128 R HN 0.706 nan 8.270 nan 0.000 0.529 129 S N -1.645 114.262 115.700 0.346 0.000 2.651 129 S HA 0.496 4.951 4.470 -0.024 0.000 0.279 129 S C 0.898 175.553 174.600 0.092 0.000 1.148 129 S CA -0.434 57.903 58.200 0.228 0.000 0.837 129 S CB 1.949 65.414 63.200 0.443 0.000 1.138 129 S HN 0.943 nan 8.310 nan 0.000 0.478 130 V N -0.917 118.891 119.914 -0.177 0.000 2.867 130 V HA -0.059 4.046 4.120 -0.024 0.000 0.260 130 V C 1.640 177.737 176.094 0.005 0.000 1.099 130 V CA 1.239 63.446 62.300 -0.156 0.000 1.122 130 V CB -1.881 29.678 31.823 -0.441 0.000 0.708 130 V HN 0.854 nan 8.190 nan 0.000 0.490 131 Y N 2.486 122.920 120.300 0.224 0.000 2.220 131 Y HA -0.079 4.457 4.550 -0.023 0.000 0.291 131 Y C 3.033 178.905 175.900 -0.047 0.000 1.129 131 Y CA 1.344 59.523 58.100 0.131 0.000 1.161 131 Y CB -0.616 37.878 38.460 0.057 0.000 0.997 131 Y HN 0.377 nan 8.280 nan 0.000 0.522 132 S N -0.150 115.677 115.700 0.212 0.000 2.383 132 S HA -0.188 4.267 4.470 -0.024 0.000 0.227 132 S C 1.388 176.200 174.600 0.353 0.000 1.026 132 S CA 1.283 59.633 58.200 0.249 0.000 0.981 132 S CB -0.487 63.036 63.200 0.538 0.000 0.818 132 S HN 0.376 nan 8.310 nan 0.000 0.472 133 D N 1.766 122.368 120.400 0.337 0.000 2.126 133 D HA -0.163 4.463 4.640 -0.024 0.000 0.190 133 D C 2.073 178.536 176.300 0.270 0.000 1.001 133 D CA 1.547 55.746 54.000 0.331 0.000 0.841 133 D CB -0.290 40.697 40.800 0.312 0.000 0.949 133 D HN 0.478 nan 8.370 nan 0.000 0.446 134 R N -0.880 119.694 120.500 0.123 0.000 2.055 134 R HA -0.060 4.266 4.340 -0.024 0.000 0.226 134 R C 2.174 178.358 176.300 -0.193 0.000 1.135 134 R CA 0.873 56.901 56.100 -0.119 0.000 0.959 134 R CB -0.194 29.630 30.300 -0.793 0.000 0.854 134 R HN 0.219 nan 8.270 nan 0.000 0.431 135 Y N -0.350 119.935 120.300 -0.024 0.000 2.517 135 Y HA 0.094 4.630 4.550 -0.025 0.000 0.281 135 Y C 1.744 177.534 175.900 -0.183 0.000 1.125 135 Y CA -0.100 57.923 58.100 -0.128 0.000 1.283 135 Y CB 0.514 38.749 38.460 -0.374 0.000 1.042 135 Y HN 0.092 nan 8.280 nan 0.000 0.547 136 I N -2.131 118.392 120.570 -0.079 0.000 3.098 136 I HA -0.060 4.095 4.170 -0.024 0.000 0.241 136 I C 1.598 177.572 176.117 -0.238 0.000 1.081 136 I CA 0.865 62.018 61.300 -0.244 0.000 1.487 136 I CB -1.208 36.517 38.000 -0.459 0.000 1.366 136 I HN 0.062 nan 8.210 nan 0.000 0.463 137 F N 1.805 121.748 119.950 -0.012 0.000 2.098 137 F HA -0.000 4.513 4.527 -0.023 0.000 0.294 137 F C 2.727 178.491 175.800 -0.059 0.000 1.107 137 F CA 1.614 59.618 58.000 0.007 0.000 1.234 137 F CB -0.704 38.351 39.000 0.093 0.000 1.002 137 F HN 0.011 nan 8.300 nan 0.000 0.472 138 A N -1.113 121.752 122.820 0.076 0.000 1.930 138 A HA -0.164 4.142 4.320 -0.024 0.000 0.217 138 A C 2.283 179.689 177.584 -0.296 0.000 1.175 138 A CA 1.762 53.720 52.037 -0.133 0.000 0.627 138 A CB -1.157 17.587 19.000 -0.426 0.000 0.815 138 A HN 0.328 nan 8.150 nan 0.000 0.443 139 S N 0.195 115.731 115.700 -0.273 0.000 2.368 139 S HA -0.226 4.229 4.470 -0.024 0.000 0.225 139 S C 2.085 176.495 174.600 -0.317 0.000 1.030 139 S CA 1.637 59.562 58.200 -0.458 0.000 0.999 139 S CB -0.655 62.488 63.200 -0.094 0.000 0.844 139 S HN 0.737 nan 8.310 nan 0.000 0.459 140 N N 0.484 119.067 118.700 -0.196 0.000 2.120 140 N HA -0.094 4.631 4.740 -0.024 0.000 0.188 140 N C 1.907 177.338 175.510 -0.132 0.000 1.024 140 N CA 1.478 54.429 53.050 -0.164 0.000 0.852 140 N CB -0.246 38.123 38.487 -0.196 0.000 1.003 140 N HN 0.446 nan 8.380 nan 0.000 0.424 141 L N -0.085 121.080 121.223 -0.097 0.000 2.046 141 L HA -0.185 4.140 4.340 -0.024 0.000 0.208 141 L C 2.512 179.317 176.870 -0.108 0.000 1.077 141 L CA 1.139 55.953 54.840 -0.043 0.000 0.747 141 L CB -0.764 41.301 42.059 0.010 0.000 0.896 141 L HN 0.244 nan 8.230 nan 0.000 0.432 142 Y N 1.304 121.369 120.300 -0.393 0.000 2.097 142 Y HA -0.287 4.249 4.550 -0.024 0.000 0.282 142 Y C 2.459 178.150 175.900 -0.347 0.000 1.152 142 Y CA 1.786 59.582 58.100 -0.505 0.000 1.136 142 Y CB -0.330 37.399 38.460 -1.218 0.000 0.975 142 Y HN 0.182 nan 8.280 nan 0.000 0.498 143 E N -0.618 119.292 120.200 -0.483 0.000 2.160 143 E HA -0.172 4.164 4.350 -0.024 0.000 0.195 143 E C 1.891 178.314 176.600 -0.295 0.000 0.991 143 E CA 1.448 57.599 56.400 -0.414 0.000 0.810 143 E CB -0.211 29.362 29.700 -0.212 0.000 0.742 143 E HN 0.339 nan 8.360 nan 0.000 0.466 144 S N 0.312 115.892 115.700 -0.200 0.000 2.631 144 S HA -0.007 4.448 4.470 -0.024 0.000 0.217 144 S C -0.070 174.462 174.600 -0.115 0.000 0.958 144 S CA 0.085 58.219 58.200 -0.110 0.000 0.920 144 S CB -0.060 63.129 63.200 -0.019 0.000 0.776 144 S HN 0.261 nan 8.310 nan 0.000 0.517 145 E N -0.024 120.059 120.200 -0.196 0.000 2.722 145 E HA -0.198 4.137 4.350 -0.024 0.000 0.265 145 E C 0.447 177.011 176.600 -0.061 0.000 1.081 145 E CA 0.679 56.991 56.400 -0.146 0.000 0.781 145 E CB -2.105 27.524 29.700 -0.118 0.000 1.372 145 E HN 0.420 nan 8.360 nan 0.000 0.423 146 S N -0.753 114.924 115.700 -0.038 0.000 2.501 146 S HA 0.107 4.562 4.470 -0.024 0.000 0.220 146 S C 0.772 175.394 174.600 0.037 0.000 0.997 146 S CA 0.513 58.717 58.200 0.006 0.000 0.919 146 S CB 0.229 63.447 63.200 0.030 0.000 0.778 146 S HN 0.221 nan 8.310 nan 0.000 0.523 147 M N 2.677 122.311 119.600 0.056 0.000 2.321 147 M HA 0.341 4.807 4.480 -0.024 0.000 0.315 147 M C -0.535 175.869 176.300 0.174 0.000 1.052 147 M CA -0.796 54.588 55.300 0.141 0.000 0.936 147 M CB 1.872 34.604 32.600 0.221 0.000 1.639 147 M HN 0.107 nan 8.290 nan 0.000 0.433 148 N N 1.060 119.847 118.700 0.145 0.000 2.374 148 N HA 0.091 4.816 4.740 -0.024 0.000 0.284 148 N C 0.449 176.129 175.510 0.283 0.000 1.280 148 N CA -0.206 52.940 53.050 0.160 0.000 0.963 148 N CB 0.390 38.915 38.487 0.064 0.000 1.141 148 N HN 0.556 nan 8.380 nan 0.000 0.565 149 E N -1.215 119.131 120.200 0.244 0.000 2.106 149 E HA -0.059 4.276 4.350 -0.024 0.000 0.192 149 E C 1.330 178.028 176.600 0.164 0.000 0.984 149 E CA 1.519 58.082 56.400 0.271 0.000 0.806 149 E CB -0.526 29.290 29.700 0.193 0.000 0.750 149 E HN 0.704 nan 8.360 nan 0.000 0.458 150 T N 0.342 114.946 114.554 0.083 0.000 2.770 150 T HA -0.091 4.245 4.350 -0.024 0.000 0.263 150 T C 1.482 176.171 174.700 -0.019 0.000 1.039 150 T CA 1.378 63.481 62.100 0.006 0.000 1.142 150 T CB -0.218 68.623 68.868 -0.046 0.000 0.868 150 T HN 0.254 nan 8.240 nan 0.000 0.435 151 E N 0.235 120.418 120.200 -0.029 0.000 2.051 151 E HA -0.140 4.195 4.350 -0.024 0.000 0.192 151 E C 1.979 178.773 176.600 0.323 0.000 0.991 151 E CA 0.957 57.319 56.400 -0.064 0.000 0.799 151 E CB -0.191 29.498 29.700 -0.017 0.000 0.748 151 E HN 0.608 nan 8.360 nan 0.000 0.449 152 W N 1.583 122.933 121.300 0.083 0.000 2.363 152 W HA -0.197 4.448 4.660 -0.025 0.000 0.296 152 W C 1.736 178.283 176.519 0.047 0.000 1.212 152 W CA 1.530 58.882 57.345 0.013 0.000 1.260 152 W CB 0.047 29.291 29.460 -0.360 0.000 1.131 152 W HN 0.068 nan 8.180 nan 0.000 0.530 153 T N 1.604 116.155 114.554 -0.005 0.000 2.737 153 T HA -0.210 4.126 4.350 -0.024 0.000 0.265 153 T C 1.745 176.432 174.700 -0.023 0.000 1.038 153 T CA 1.913 63.946 62.100 -0.112 0.000 1.144 153 T CB -0.502 68.336 68.868 -0.049 0.000 0.866 153 T HN 0.110 nan 8.240 nan 0.000 0.434 154 I N -0.009 120.609 120.570 0.080 0.000 2.163 154 I HA -0.203 3.953 4.170 -0.024 0.000 0.243 154 I C 2.255 178.556 176.117 0.306 0.000 1.085 154 I CA 1.549 62.945 61.300 0.159 0.000 1.347 154 I CB -0.380 37.685 38.000 0.110 0.000 1.044 154 I HN 0.231 nan 8.210 nan 0.000 0.408 155 Y N 1.592 122.098 120.300 0.343 0.000 2.128 155 Y HA -0.343 4.193 4.550 -0.024 0.000 0.284 155 Y C 2.643 178.654 175.900 0.185 0.000 1.154 155 Y CA 1.880 60.180 58.100 0.333 0.000 1.149 155 Y CB -0.286 38.383 38.460 0.349 0.000 0.976 155 Y HN 0.176 nan 8.280 nan 0.000 0.505 156 Q N -0.510 119.281 119.800 -0.015 0.000 2.119 156 Q HA -0.199 4.126 4.340 -0.024 0.000 0.201 156 Q C 1.843 177.798 176.000 -0.076 0.000 0.972 156 Q CA 1.542 57.213 55.803 -0.221 0.000 0.847 156 Q CB -0.214 28.196 28.738 -0.546 0.000 0.903 156 Q HN 0.497 nan 8.270 nan 0.000 0.433 157 D N -0.182 120.212 120.400 -0.010 0.000 2.084 157 D HA -0.191 4.434 4.640 -0.024 0.000 0.194 157 D C 1.394 177.782 176.300 0.146 0.000 0.990 157 D CA 1.066 55.096 54.000 0.051 0.000 0.826 157 D CB -0.183 40.644 40.800 0.045 0.000 0.971 157 D HN 0.303 nan 8.370 nan 0.000 0.453 158 W N 1.085 122.368 121.300 -0.028 0.000 2.333 158 W HA -0.226 4.417 4.660 -0.028 0.000 0.316 158 W C 2.513 179.025 176.519 -0.012 0.000 1.215 158 W CA 2.279 59.617 57.345 -0.012 0.000 1.278 158 W CB -0.983 28.433 29.460 -0.074 0.000 1.154 158 W HN 0.146 nan 8.180 nan 0.000 0.486 159 H N 0.231 119.143 119.070 -0.263 0.000 2.319 159 H HA -0.187 4.355 4.556 -0.023 0.000 0.297 159 H C 1.733 176.943 175.328 -0.196 0.000 1.097 159 H CA 2.452 58.233 56.048 -0.445 0.000 1.285 159 H CB -0.556 28.958 29.762 -0.414 0.000 1.368 159 H HN 0.102 nan 8.280 nan 0.000 0.495 160 D N -0.317 120.146 120.400 0.106 0.000 2.104 160 D HA -0.171 4.454 4.640 -0.024 0.000 0.194 160 D C 2.099 178.407 176.300 0.013 0.000 0.994 160 D CA 1.012 55.081 54.000 0.116 0.000 0.830 160 D CB -0.803 40.032 40.800 0.058 0.000 0.959 160 D HN 0.471 nan 8.370 nan 0.000 0.452 161 W N 1.148 122.348 121.300 -0.167 0.000 2.355 161 W HA -0.105 4.539 4.660 -0.027 0.000 0.309 161 W C 2.397 178.711 176.519 -0.342 0.000 1.206 161 W CA 1.341 58.564 57.345 -0.202 0.000 1.284 161 W CB -0.332 29.035 29.460 -0.156 0.000 1.145 161 W HN -0.136 nan 8.180 nan 0.000 0.502 162 M N 0.306 119.628 119.600 -0.464 0.000 2.149 162 M HA -0.259 4.207 4.480 -0.024 0.000 0.261 162 M C 1.846 177.603 176.300 -0.905 0.000 1.064 162 M CA 1.689 56.499 55.300 -0.817 0.000 1.102 162 M CB -0.945 31.192 32.600 -0.771 0.000 1.369 162 M HN 0.117 nan 8.290 nan 0.000 0.408 163 N N 0.336 118.736 118.700 -0.500 0.000 2.142 163 N HA -0.150 4.575 4.740 -0.024 0.000 0.186 163 N C 1.493 176.849 175.510 -0.258 0.000 1.023 163 N CA 0.974 53.875 53.050 -0.247 0.000 0.852 163 N CB -0.409 38.109 38.487 0.051 0.000 0.998 163 N HN 0.442 nan 8.380 nan 0.000 0.424 164 N N 1.319 119.835 118.700 -0.307 0.000 2.166 164 N HA -0.141 4.584 4.740 -0.024 0.000 0.186 164 N C 1.440 176.645 175.510 -0.509 0.000 1.019 164 N CA 0.927 53.789 53.050 -0.313 0.000 0.856 164 N CB 0.133 38.450 38.487 -0.283 0.000 0.993 164 N HN 0.255 nan 8.380 nan 0.000 0.426 165 Q N -0.134 119.117 119.800 -0.915 0.000 2.170 165 Q HA -0.053 4.273 4.340 -0.024 0.000 0.203 165 Q C 0.229 175.811 176.000 -0.696 0.000 0.976 165 Q CA 0.886 56.094 55.803 -0.993 0.000 0.858 165 Q CB -0.228 27.639 28.738 -1.452 0.000 0.907 165 Q HN 0.369 nan 8.270 nan 0.000 0.433 166 F N -0.918 118.868 119.950 -0.272 0.000 2.371 166 F HA 0.393 4.905 4.527 -0.025 0.000 0.329 166 F C 1.628 177.342 175.800 -0.143 0.000 1.107 166 F CA -0.639 57.250 58.000 -0.186 0.000 1.137 166 F CB 0.731 39.623 39.000 -0.181 0.000 1.214 166 F HN -0.092 nan 8.300 nan 0.000 0.536 167 G N 0.265 109.109 108.800 0.073 0.000 2.535 167 G HA2 0.249 4.194 3.960 -0.024 0.000 0.210 167 G HA3 0.249 4.194 3.960 -0.024 0.000 0.210 167 G C 0.839 175.738 174.900 -0.001 0.000 1.593 167 G CA 0.677 45.780 45.100 0.005 0.000 0.948 167 G HN 0.652 nan 8.290 nan 0.000 0.476 168 Q N 0.193 119.981 119.800 -0.021 0.000 2.172 168 Q HA 0.466 4.791 4.340 -0.024 0.000 0.217 168 Q C 2.156 178.135 176.000 -0.034 0.000 0.832 168 Q CA 1.040 56.806 55.803 -0.061 0.000 1.010 168 Q CB -0.246 28.436 28.738 -0.093 0.000 1.133 168 Q HN 0.723 nan 8.270 nan 0.000 0.489 169 S N -0.168 115.531 115.700 -0.003 0.000 2.368 169 S HA -0.069 4.386 4.470 -0.024 0.000 0.225 169 S C 1.793 176.382 174.600 -0.017 0.000 1.030 169 S CA 1.371 59.556 58.200 -0.024 0.000 0.999 169 S CB -0.281 62.887 63.200 -0.052 0.000 0.844 169 S HN 0.603 nan 8.310 nan 0.000 0.459 170 L N 1.122 122.332 121.223 -0.022 0.000 2.567 170 L HA 0.242 4.567 4.340 -0.024 0.000 0.225 170 L C 0.632 177.612 176.870 0.184 0.000 1.119 170 L CA 0.058 54.928 54.840 0.051 0.000 0.871 170 L CB -0.340 41.655 42.059 -0.107 0.000 1.036 170 L HN 0.331 nan 8.230 nan 0.000 0.459 171 E N 1.601 121.858 120.200 0.095 0.000 2.452 171 E HA 0.077 4.412 4.350 -0.024 0.000 0.261 171 E C -0.445 176.272 176.600 0.194 0.000 0.987 171 E CA 0.099 56.550 56.400 0.084 0.000 0.926 171 E CB 0.796 30.310 29.700 -0.310 0.000 0.934 171 E HN 0.240 nan 8.360 nan 0.000 0.452 172 L N 2.885 124.364 121.223 0.426 0.000 2.375 172 L HA 0.112 4.437 4.340 -0.024 0.000 0.271 172 L C 1.086 178.096 176.870 0.234 0.000 1.107 172 L CA -0.354 54.678 54.840 0.319 0.000 0.806 172 L CB 0.690 42.979 42.059 0.383 0.000 1.146 172 L HN 0.527 nan 8.230 nan 0.000 0.447 173 D N 1.311 121.758 120.400 0.078 0.000 2.327 173 D HA 0.172 4.797 4.640 -0.024 0.000 0.205 173 D C 0.625 176.939 176.300 0.023 0.000 0.989 173 D CA 0.499 54.511 54.000 0.019 0.000 0.873 173 D CB 1.176 41.928 40.800 -0.079 0.000 0.955 173 D HN 0.707 nan 8.370 nan 0.000 0.515 174 G N 0.197 109.044 108.800 0.078 0.000 2.579 174 G HA2 0.523 4.468 3.960 -0.024 0.000 0.292 174 G HA3 0.523 4.468 3.960 -0.024 0.000 0.292 174 G C -1.664 173.374 174.900 0.230 0.000 1.484 174 G CA -0.688 44.530 45.100 0.196 0.000 0.813 174 G HN -0.020 nan 8.290 nan 0.000 0.515 175 I N 0.625 121.339 120.570 0.240 0.000 2.545 175 I HA 0.483 4.639 4.170 -0.024 0.000 0.292 175 I C -0.563 175.547 176.117 -0.011 0.000 1.040 175 I CA -0.869 60.487 61.300 0.094 0.000 1.068 175 I CB 2.477 40.430 38.000 -0.077 0.000 1.251 175 I HN 0.240 nan 8.210 nan 0.000 0.424 176 I N 5.764 126.348 120.570 0.024 0.000 2.355 176 I HA 0.209 4.364 4.170 -0.024 0.000 0.288 176 I C -1.183 174.955 176.117 0.035 0.000 0.999 176 I CA -0.754 60.507 61.300 -0.066 0.000 1.163 176 I CB 1.218 39.233 38.000 0.025 0.000 1.316 176 I HN 0.443 nan 8.210 nan 0.000 0.454 177 Y N 8.021 128.208 120.300 -0.187 0.000 2.353 177 Y HA 0.464 5.000 4.550 -0.025 0.000 0.340 177 Y C -0.813 174.993 175.900 -0.157 0.000 0.972 177 Y CA -1.311 56.701 58.100 -0.146 0.000 1.157 177 Y CB 0.746 39.094 38.460 -0.187 0.000 1.157 177 Y HN 0.349 nan 8.280 nan 0.000 0.495 178 L N 7.245 128.370 121.223 -0.163 0.000 2.268 178 L HA 0.338 4.663 4.340 -0.024 0.000 0.289 178 L C 0.018 176.567 176.870 -0.535 0.000 1.064 178 L CA -0.237 54.394 54.840 -0.348 0.000 0.824 178 L CB 0.763 42.708 42.059 -0.190 0.000 1.202 178 L HN 0.577 nan 8.230 nan 0.000 0.433 179 Q N 3.265 122.640 119.800 -0.708 0.000 2.331 179 Q HA 0.653 4.978 4.340 -0.024 0.000 0.257 179 Q C -1.046 174.791 176.000 -0.273 0.000 0.957 179 Q CA -0.456 54.942 55.803 -0.675 0.000 0.923 179 Q CB 1.736 30.011 28.738 -0.772 0.000 1.212 179 Q HN 0.770 nan 8.270 nan 0.000 0.443 180 A N 2.761 125.507 122.820 -0.124 0.000 2.435 180 A HA 0.598 4.904 4.320 -0.024 0.000 0.304 180 A C -0.225 177.339 177.584 -0.033 0.000 1.064 180 A CA -0.627 51.374 52.037 -0.061 0.000 0.727 180 A CB 1.380 20.358 19.000 -0.037 0.000 1.284 180 A HN 0.813 nan 8.150 nan 0.000 0.415 181 T N 0.204 114.708 114.554 -0.085 0.000 2.903 181 T HA 0.297 4.633 4.350 -0.024 0.000 0.314 181 T C -1.710 172.879 174.700 -0.186 0.000 1.078 181 T CA -0.604 61.376 62.100 -0.201 0.000 1.114 181 T CB 0.300 69.083 68.868 -0.142 0.000 0.987 181 T HN 0.292 nan 8.240 nan 0.000 0.548 182 P HA -0.097 nan 4.420 nan 0.000 0.216 182 P C 1.319 178.583 177.300 -0.061 0.000 1.153 182 P CA 1.164 64.173 63.100 -0.151 0.000 0.858 182 P CB 0.044 31.629 31.700 -0.191 0.000 0.789 183 E N -1.163 118.996 120.200 -0.068 0.000 2.077 183 E HA -0.126 4.209 4.350 -0.024 0.000 0.193 183 E C 2.055 178.665 176.600 0.016 0.000 0.989 183 E CA 1.636 58.021 56.400 -0.026 0.000 0.800 183 E CB -1.344 28.330 29.700 -0.042 0.000 0.746 183 E HN 0.198 nan 8.360 nan 0.000 0.452 184 T N 0.057 114.615 114.554 0.006 0.000 2.684 184 T HA -0.214 4.121 4.350 -0.024 0.000 0.267 184 T C 2.036 176.796 174.700 0.099 0.000 1.036 184 T CA 1.404 63.539 62.100 0.057 0.000 1.148 184 T CB -0.620 68.263 68.868 0.024 0.000 0.863 184 T HN 0.299 nan 8.240 nan 0.000 0.436 185 C N 0.797 120.134 119.300 0.062 0.000 2.413 185 C HA 0.011 4.457 4.460 -0.024 0.000 0.276 185 C C 2.644 177.691 174.990 0.096 0.000 1.248 185 C CA 0.234 59.301 59.018 0.080 0.000 1.742 185 C CB -1.382 26.402 27.740 0.073 0.000 2.017 185 C HN 0.480 nan 8.230 nan 0.000 0.481 186 L N 0.334 121.610 121.223 0.088 0.000 2.046 186 L HA -0.147 4.179 4.340 -0.024 0.000 0.208 186 L C 2.575 179.523 176.870 0.131 0.000 1.077 186 L CA 2.273 57.168 54.840 0.092 0.000 0.747 186 L CB -0.845 41.252 42.059 0.062 0.000 0.896 186 L HN 0.477 nan 8.230 nan 0.000 0.432 187 H N -0.311 118.787 119.070 0.047 0.000 2.293 187 H HA -0.109 4.433 4.556 -0.024 0.000 0.300 187 H C 2.354 177.756 175.328 0.124 0.000 1.082 187 H CA 2.043 58.133 56.048 0.069 0.000 1.308 187 H CB 0.004 29.788 29.762 0.036 0.000 1.375 187 H HN 0.227 nan 8.280 nan 0.000 0.495 188 R N -0.234 120.286 120.500 0.033 0.000 2.120 188 R HA -0.076 4.249 4.340 -0.024 0.000 0.234 188 R C 2.500 178.800 176.300 -0.001 0.000 1.123 188 R CA 1.414 57.502 56.100 -0.020 0.000 0.975 188 R CB -0.220 30.114 30.300 0.057 0.000 0.866 188 R HN 0.412 nan 8.270 nan 0.000 0.446 189 I N -0.375 120.223 120.570 0.047 0.000 2.226 189 I HA -0.330 3.825 4.170 -0.024 0.000 0.245 189 I C 2.231 178.366 176.117 0.030 0.000 1.100 189 I CA 1.340 62.668 61.300 0.046 0.000 1.374 189 I CB -0.291 37.747 38.000 0.062 0.000 1.057 189 I HN 0.157 nan 8.210 nan 0.000 0.413 190 Y N 1.622 121.877 120.300 -0.076 0.000 2.145 190 Y HA -0.249 4.287 4.550 -0.024 0.000 0.286 190 Y C 2.362 178.189 175.900 -0.121 0.000 1.145 190 Y CA 1.638 59.685 58.100 -0.089 0.000 1.148 190 Y CB -0.281 38.133 38.460 -0.076 0.000 0.981 190 Y HN -0.000 nan 8.280 nan 0.000 0.507 191 L N 0.010 121.151 121.223 -0.137 0.000 2.013 191 L HA -0.298 4.027 4.340 -0.024 0.000 0.212 191 L C 2.735 179.499 176.870 -0.175 0.000 1.073 191 L CA 2.127 56.851 54.840 -0.193 0.000 0.753 191 L CB -0.652 41.300 42.059 -0.179 0.000 0.890 191 L HN 0.199 nan 8.230 nan 0.000 0.432 192 R N 0.403 120.832 120.500 -0.118 0.000 2.092 192 R HA -0.097 4.229 4.340 -0.024 0.000 0.231 192 R C 1.322 177.556 176.300 -0.110 0.000 1.119 192 R CA 1.141 57.190 56.100 -0.086 0.000 0.970 192 R CB -0.181 30.098 30.300 -0.036 0.000 0.864 192 R HN 0.431 nan 8.270 nan 0.000 0.440 193 G N 1.122 109.835 108.800 -0.145 0.000 2.176 193 G HA2 -0.312 3.634 3.960 -0.024 0.000 0.252 193 G HA3 -0.312 3.634 3.960 -0.024 0.000 0.252 193 G C -0.442 174.405 174.900 -0.087 0.000 1.024 193 G CA 0.262 45.266 45.100 -0.160 0.000 0.755 193 G HN 0.363 nan 8.290 nan 0.000 0.507 194 R N -0.066 120.404 120.500 -0.049 0.000 2.421 194 R HA 0.141 4.466 4.340 -0.024 0.000 0.305 194 R C 1.691 177.978 176.300 -0.022 0.000 1.039 194 R CA 0.306 56.397 56.100 -0.016 0.000 1.003 194 R CB 0.036 30.350 30.300 0.023 0.000 0.959 194 R HN 0.529 nan 8.270 nan 0.000 0.427 195 N N 2.274 120.965 118.700 -0.015 0.000 2.061 195 N HA -0.236 4.489 4.740 -0.024 0.000 0.193 195 N C 0.723 176.224 175.510 -0.014 0.000 1.030 195 N CA 1.435 54.476 53.050 -0.016 0.000 0.856 195 N CB 0.116 38.601 38.487 -0.004 0.000 1.023 195 N HN 0.509 nan 8.380 nan 0.000 0.424 196 E N 0.784 120.995 120.200 0.017 0.000 2.209 196 E HA -0.148 4.188 4.350 -0.024 0.000 0.196 196 E C 0.943 177.470 176.600 -0.122 0.000 0.993 196 E CA 0.931 57.358 56.400 0.045 0.000 0.819 196 E CB 0.031 29.839 29.700 0.179 0.000 0.745 196 E HN 0.478 nan 8.360 nan 0.000 0.477 197 E N -0.164 119.940 120.200 -0.160 0.000 2.481 197 E HA 0.024 4.360 4.350 -0.024 0.000 0.198 197 E C 1.247 177.718 176.600 -0.215 0.000 1.027 197 E CA -0.112 56.097 56.400 -0.318 0.000 0.900 197 E CB 0.345 29.956 29.700 -0.148 0.000 0.993 197 E HN 0.136 nan 8.360 nan 0.000 0.482 198 Q N -0.242 119.484 119.800 -0.125 0.000 2.369 198 Q HA -0.026 4.299 4.340 -0.024 0.000 0.206 198 Q C 1.903 177.868 176.000 -0.059 0.000 0.963 198 Q CA 1.014 56.786 55.803 -0.051 0.000 0.894 198 Q CB -0.070 28.661 28.738 -0.011 0.000 0.965 198 Q HN 0.309 nan 8.270 nan 0.000 0.475 199 G N 0.058 108.787 108.800 -0.118 0.000 2.985 199 G HA2 0.124 4.069 3.960 -0.024 0.000 0.209 199 G HA3 0.124 4.069 3.960 -0.024 0.000 0.209 199 G C 0.578 175.394 174.900 -0.140 0.000 1.165 199 G CA -0.375 44.662 45.100 -0.105 0.000 0.776 199 G HN 0.194 nan 8.290 nan 0.000 0.541 200 I N 3.129 123.577 120.570 -0.203 0.000 2.587 200 I HA 0.121 4.276 4.170 -0.024 0.000 0.284 200 I C -1.571 174.520 176.117 -0.042 0.000 1.134 200 I CA -1.299 59.890 61.300 -0.185 0.000 1.410 200 I CB 0.974 38.858 38.000 -0.193 0.000 1.392 200 I HN 0.048 nan 8.210 nan 0.000 0.545 201 P HA 0.115 nan 4.420 nan 0.000 0.282 201 P C 0.522 177.871 177.300 0.082 0.000 1.259 201 P CA -0.663 62.460 63.100 0.038 0.000 0.826 201 P CB 1.641 33.365 31.700 0.040 0.000 1.064 202 L N 1.745 122.998 121.223 0.051 0.000 2.081 202 L HA -0.235 4.090 4.340 -0.024 0.000 0.212 202 L C 2.094 178.987 176.870 0.039 0.000 1.080 202 L CA 2.132 56.995 54.840 0.039 0.000 0.754 202 L CB -1.190 40.877 42.059 0.013 0.000 0.893 202 L HN 0.339 nan 8.230 nan 0.000 0.433 203 E N -1.756 118.477 120.200 0.055 0.000 2.118 203 E HA -0.290 4.045 4.350 -0.024 0.000 0.195 203 E C 1.957 178.601 176.600 0.073 0.000 0.992 203 E CA 1.782 58.215 56.400 0.054 0.000 0.804 203 E CB -0.482 29.260 29.700 0.071 0.000 0.741 203 E HN 0.671 nan 8.360 nan 0.000 0.458 204 Y N 0.497 120.797 120.300 -0.000 0.000 2.220 204 Y HA -0.084 4.451 4.550 -0.025 0.000 0.291 204 Y C 1.717 177.622 175.900 0.009 0.000 1.129 204 Y CA 1.259 59.370 58.100 0.019 0.000 1.161 204 Y CB -0.016 38.475 38.460 0.053 0.000 0.997 204 Y HN -0.030 nan 8.280 nan 0.000 0.522 205 L N 0.313 121.589 121.223 0.088 0.000 2.141 205 L HA -0.178 4.147 4.340 -0.024 0.000 0.209 205 L C 2.529 179.331 176.870 -0.114 0.000 1.094 205 L CA 1.818 56.661 54.840 0.006 0.000 0.763 205 L CB -0.629 41.471 42.059 0.068 0.000 0.908 205 L HN 0.353 nan 8.230 nan 0.000 0.437 206 E N 0.979 121.071 120.200 -0.179 0.000 2.072 206 E HA -0.247 4.089 4.350 -0.024 0.000 0.191 206 E C 2.051 178.259 176.600 -0.654 0.000 0.985 206 E CA 1.156 57.304 56.400 -0.420 0.000 0.801 206 E CB 0.059 29.563 29.700 -0.327 0.000 0.750 206 E HN 0.407 nan 8.360 nan 0.000 0.452 207 K N 0.385 120.572 120.400 -0.355 0.000 2.032 207 K HA -0.117 4.188 4.320 -0.024 0.000 0.209 207 K C 2.343 178.820 176.600 -0.206 0.000 1.048 207 K CA 1.568 57.718 56.287 -0.229 0.000 0.927 207 K CB -0.159 32.240 32.500 -0.168 0.000 0.712 207 K HN 0.222 nan 8.250 nan 0.000 0.441 208 L N -0.256 120.808 121.223 -0.266 0.000 2.093 208 L HA -0.196 4.130 4.340 -0.024 0.000 0.208 208 L C 2.544 179.467 176.870 0.089 0.000 1.085 208 L CA 1.221 55.951 54.840 -0.182 0.000 0.755 208 L CB -0.548 41.364 42.059 -0.245 0.000 0.904 208 L HN 0.291 nan 8.230 nan 0.000 0.435 209 H N -0.267 118.763 119.070 -0.068 0.000 2.290 209 H HA -0.237 4.304 4.556 -0.025 0.000 0.298 209 H C 2.176 177.600 175.328 0.161 0.000 1.087 209 H CA 2.149 58.208 56.048 0.017 0.000 1.291 209 H CB -0.359 29.320 29.762 -0.137 0.000 1.369 209 H HN 0.294 nan 8.280 nan 0.000 0.492 210 Y N 0.658 121.018 120.300 0.100 0.000 2.207 210 Y HA -0.232 4.304 4.550 -0.024 0.000 0.287 210 Y C 2.542 178.453 175.900 0.019 0.000 1.156 210 Y CA 0.816 58.946 58.100 0.050 0.000 1.182 210 Y CB -0.038 38.467 38.460 0.074 0.000 0.979 210 Y HN 0.209 nan 8.280 nan 0.000 0.521 211 K N -0.432 120.052 120.400 0.140 0.000 2.097 211 K HA -0.159 4.146 4.320 -0.024 0.000 0.205 211 K C 1.595 178.220 176.600 0.041 0.000 1.050 211 K CA 1.548 57.863 56.287 0.046 0.000 0.938 211 K CB -0.447 32.003 32.500 -0.084 0.000 0.718 211 K HN 0.485 nan 8.250 nan 0.000 0.442 212 H N 1.074 120.138 119.070 -0.008 0.000 2.357 212 H HA -0.045 4.496 4.556 -0.025 0.000 0.301 212 H C 2.157 177.334 175.328 -0.251 0.000 1.082 212 H CA 1.325 57.311 56.048 -0.103 0.000 1.342 212 H CB 0.219 29.911 29.762 -0.116 0.000 1.389 212 H HN 0.170 nan 8.280 nan 0.000 0.511 213 E N 0.177 120.352 120.200 -0.041 0.000 2.077 213 E HA -0.123 4.213 4.350 -0.024 0.000 0.193 213 E C 2.419 178.998 176.600 -0.036 0.000 0.989 213 E CA 1.039 57.379 56.400 -0.100 0.000 0.800 213 E CB -0.214 29.475 29.700 -0.018 0.000 0.746 213 E HN 0.342 nan 8.360 nan 0.000 0.452 214 S N 0.529 116.308 115.700 0.131 0.000 2.368 214 S HA -0.158 4.298 4.470 -0.024 0.000 0.225 214 S C 1.482 176.169 174.600 0.144 0.000 1.030 214 S CA 1.199 59.505 58.200 0.175 0.000 0.999 214 S CB -0.325 62.964 63.200 0.149 0.000 0.844 214 S HN 0.419 nan 8.310 nan 0.000 0.459 215 W N 1.774 123.011 121.300 -0.105 0.000 2.407 215 W HA 0.138 4.783 4.660 -0.025 0.000 0.305 215 W C 1.440 177.852 176.519 -0.178 0.000 1.196 215 W CA 0.896 58.156 57.345 -0.143 0.000 1.311 215 W CB -0.447 28.916 29.460 -0.160 0.000 1.135 215 W HN 0.199 nan 8.180 nan 0.000 0.514 216 L N -0.504 120.491 121.223 -0.380 0.000 2.672 216 L HA 0.108 4.433 4.340 -0.024 0.000 0.236 216 L C 1.735 178.390 176.870 -0.359 0.000 1.092 216 L CA -0.120 54.343 54.840 -0.629 0.000 0.887 216 L CB -0.079 41.370 42.059 -1.017 0.000 1.168 216 L HN 0.001 nan 8.230 nan 0.000 0.502 217 L N -1.411 119.636 121.223 -0.294 0.000 2.541 217 L HA 0.160 4.486 4.340 -0.024 0.000 0.187 217 L C 2.450 179.163 176.870 -0.261 0.000 1.098 217 L CA 1.075 55.754 54.840 -0.269 0.000 0.846 217 L CB -0.245 41.610 42.059 -0.341 0.000 1.151 217 L HN 0.083 nan 8.230 nan 0.000 0.492 218 H N 0.399 119.461 119.070 -0.012 0.000 2.482 218 H HA 0.209 4.751 4.556 -0.024 0.000 0.286 218 H C 0.279 175.599 175.328 -0.012 0.000 1.017 218 H CA 0.490 56.535 56.048 -0.006 0.000 1.322 218 H CB 0.132 29.896 29.762 0.003 0.000 1.426 218 H HN 0.208 nan 8.280 nan 0.000 0.546 219 R N 0.475 121.007 120.500 0.054 0.000 3.531 219 R HA -0.131 4.194 4.340 -0.024 0.000 0.280 219 R C 0.807 177.143 176.300 0.061 0.000 1.130 219 R CA 0.974 57.091 56.100 0.028 0.000 0.757 219 R CB -2.667 27.626 30.300 -0.011 0.000 1.218 219 R HN 0.590 nan 8.270 nan 0.000 0.454 220 T N -3.145 111.463 114.554 0.089 0.000 3.044 220 T HA 0.200 4.535 4.350 -0.024 0.000 0.250 220 T C 1.051 175.783 174.700 0.055 0.000 1.081 220 T CA -0.197 61.942 62.100 0.064 0.000 1.040 220 T CB 0.446 69.352 68.868 0.063 0.000 0.962 220 T HN 0.245 nan 8.240 nan 0.000 0.506 221 L N 2.261 123.531 121.223 0.078 0.000 2.360 221 L HA 0.572 4.897 4.340 -0.024 0.000 0.276 221 L C 0.388 177.244 176.870 -0.022 0.000 1.121 221 L CA -0.342 54.524 54.840 0.043 0.000 0.845 221 L CB 0.344 42.445 42.059 0.070 0.000 1.143 221 L HN 0.258 nan 8.230 nan 0.000 0.452 222 K N 2.778 123.146 120.400 -0.054 0.000 2.172 222 K HA 0.627 4.932 4.320 -0.024 0.000 0.276 222 K C -0.160 176.303 176.600 -0.229 0.000 1.013 222 K CA -0.072 56.157 56.287 -0.096 0.000 0.913 222 K CB 1.163 33.641 32.500 -0.037 0.000 1.055 222 K HN 0.720 nan 8.250 nan 0.000 0.461 223 T N -3.239 111.127 114.554 -0.314 0.000 2.907 223 T HA 0.499 4.835 4.350 -0.024 0.000 0.290 223 T C 1.062 175.627 174.700 -0.225 0.000 1.066 223 T CA 0.192 61.980 62.100 -0.521 0.000 1.012 223 T CB 1.146 69.529 68.868 -0.808 0.000 1.184 223 T HN 0.779 nan 8.240 nan 0.000 0.522 224 N N -0.269 118.294 118.700 -0.229 0.000 2.515 224 N HA 0.271 4.996 4.740 -0.024 0.000 0.191 224 N C -0.094 175.018 175.510 -0.665 0.000 1.182 224 N CA 0.025 52.793 53.050 -0.469 0.000 0.879 224 N CB -0.708 37.429 38.487 -0.583 0.000 0.984 224 N HN 0.598 nan 8.380 nan 0.000 0.453 225 F N -0.063 119.919 119.950 0.053 0.000 2.443 225 F HA 0.348 4.861 4.527 -0.024 0.000 0.369 225 F C -0.001 175.795 175.800 -0.008 0.000 1.090 225 F CA -1.189 56.871 58.000 0.101 0.000 1.129 225 F CB 1.526 40.635 39.000 0.181 0.000 1.367 225 F HN -0.005 nan 8.300 nan 0.000 0.465 226 D N 0.441 120.946 120.400 0.175 0.000 2.224 226 D HA -0.218 4.407 4.640 -0.024 0.000 0.205 226 D C 1.975 178.326 176.300 0.085 0.000 0.965 226 D CA 1.188 55.237 54.000 0.081 0.000 0.852 226 D CB -0.278 40.565 40.800 0.072 0.000 0.947 226 D HN 0.707 nan 8.370 nan 0.000 0.494 227 Y N 0.592 120.931 120.300 0.065 0.000 2.333 227 Y HA -0.084 4.451 4.550 -0.024 0.000 0.290 227 Y C 1.690 177.606 175.900 0.026 0.000 1.144 227 Y CA 0.719 58.846 58.100 0.045 0.000 1.228 227 Y CB -0.566 37.928 38.460 0.057 0.000 0.985 227 Y HN -0.039 nan 8.280 nan 0.000 0.542 228 L N 0.797 121.556 121.223 -0.773 0.000 2.191 228 L HA -0.244 4.081 4.340 -0.024 0.000 0.212 228 L C 3.095 179.820 176.870 -0.241 0.000 1.103 228 L CA 1.517 55.972 54.840 -0.642 0.000 0.769 228 L CB -1.123 40.606 42.059 -0.549 0.000 0.908 228 L HN 0.584 nan 8.230 nan 0.000 0.438 229 Q N -0.264 119.452 119.800 -0.140 0.000 2.291 229 Q HA -0.209 4.117 4.340 -0.024 0.000 0.206 229 Q C 1.827 177.798 176.000 -0.047 0.000 0.976 229 Q CA 1.609 57.374 55.803 -0.063 0.000 0.875 229 Q CB -0.268 28.451 28.738 -0.031 0.000 0.927 229 Q HN 0.471 nan 8.270 nan 0.000 0.450 230 E N -1.027 119.148 120.200 -0.043 0.000 2.511 230 E HA 0.192 4.527 4.350 -0.024 0.000 0.209 230 E C -0.003 176.599 176.600 0.004 0.000 0.986 230 E CA -0.064 56.333 56.400 -0.004 0.000 0.974 230 E CB 0.673 30.391 29.700 0.030 0.000 1.030 230 E HN 0.429 nan 8.360 nan 0.000 0.490 231 V N 4.595 124.492 119.914 -0.028 0.000 2.617 231 V HA 0.005 4.110 4.120 -0.024 0.000 0.304 231 V C -2.102 174.007 176.094 0.026 0.000 1.040 231 V CA -0.746 61.560 62.300 0.009 0.000 1.149 231 V CB -0.078 31.726 31.823 -0.033 0.000 0.914 231 V HN 0.001 nan 8.190 nan 0.000 0.487 232 P HA 0.333 nan 4.420 nan 0.000 0.271 232 P C -0.612 176.847 177.300 0.266 0.000 1.216 232 P CA 0.094 63.303 63.100 0.180 0.000 0.776 232 P CB 0.464 32.276 31.700 0.188 0.000 0.881 233 I N 2.961 123.612 120.570 0.136 0.000 2.466 233 I HA 0.298 4.454 4.170 -0.024 0.000 0.289 233 I C -0.573 175.376 176.117 -0.279 0.000 1.026 233 I CA -1.025 60.228 61.300 -0.079 0.000 1.078 233 I CB 1.896 39.802 38.000 -0.156 0.000 1.249 233 I HN 0.134 nan 8.210 nan 0.000 0.429 234 L N 6.405 127.215 121.223 -0.689 0.000 2.280 234 L HA 0.528 4.854 4.340 -0.024 0.000 0.287 234 L C -0.315 176.334 176.870 -0.369 0.000 1.023 234 L CA 0.385 54.793 54.840 -0.719 0.000 0.819 234 L CB 1.429 42.678 42.059 -1.350 0.000 1.212 234 L HN 0.500 nan 8.230 nan 0.000 0.420 235 T N 6.739 121.151 114.554 -0.236 0.000 2.767 235 T HA 0.602 4.938 4.350 -0.024 0.000 0.284 235 T C -0.371 174.175 174.700 -0.255 0.000 0.973 235 T CA -0.191 61.794 62.100 -0.192 0.000 0.996 235 T CB 0.539 69.346 68.868 -0.102 0.000 0.927 235 T HN 0.441 nan 8.240 nan 0.000 0.456 236 L N 3.129 124.154 121.223 -0.331 0.000 2.381 236 L HA 0.433 4.758 4.340 -0.024 0.000 0.274 236 L C -0.040 176.622 176.870 -0.347 0.000 0.988 236 L CA -1.077 53.569 54.840 -0.324 0.000 0.824 236 L CB 1.850 43.683 42.059 -0.377 0.000 1.263 236 L HN 0.549 nan 8.230 nan 0.000 0.410 237 D N 2.875 123.115 120.400 -0.267 0.000 2.343 237 D HA 0.149 4.775 4.640 -0.024 0.000 0.255 237 D C 0.424 176.589 176.300 -0.226 0.000 1.187 237 D CA -0.155 53.707 54.000 -0.230 0.000 0.875 237 D CB 1.972 42.678 40.800 -0.158 0.000 1.136 237 D HN 0.352 nan 8.370 nan 0.000 0.469 238 V N 1.721 121.506 119.914 -0.215 0.000 3.121 238 V HA 0.227 4.333 4.120 -0.024 0.000 0.344 238 V C 1.296 177.334 176.094 -0.094 0.000 1.390 238 V CA -0.566 61.624 62.300 -0.183 0.000 1.177 238 V CB -0.107 31.596 31.823 -0.201 0.000 1.163 238 V HN 0.386 nan 8.190 nan 0.000 0.484 239 N N 1.232 119.882 118.700 -0.084 0.000 2.223 239 N HA -0.051 4.675 4.740 -0.024 0.000 0.185 239 N C 0.773 176.271 175.510 -0.019 0.000 1.016 239 N CA 0.876 53.900 53.050 -0.043 0.000 0.863 239 N CB 0.142 38.600 38.487 -0.048 0.000 0.983 239 N HN 0.591 nan 8.380 nan 0.000 0.429 240 E N 1.443 121.623 120.200 -0.033 0.000 2.392 240 E HA 0.059 4.395 4.350 -0.024 0.000 0.256 240 E C -0.313 176.302 176.600 0.025 0.000 1.145 240 E CA -0.217 56.176 56.400 -0.011 0.000 0.929 240 E CB 0.270 29.954 29.700 -0.027 0.000 0.998 240 E HN 0.059 nan 8.360 nan 0.000 0.442 241 D N 0.277 120.707 120.400 0.051 0.000 2.449 241 D HA -0.071 4.555 4.640 -0.024 0.000 0.236 241 D C 0.794 177.169 176.300 0.125 0.000 1.149 241 D CA 0.140 54.201 54.000 0.103 0.000 0.878 241 D CB 0.249 41.104 40.800 0.092 0.000 1.198 241 D HN 0.335 nan 8.370 nan 0.000 0.446 242 F N 2.164 122.142 119.950 0.046 0.000 2.120 242 F HA -0.273 4.239 4.527 -0.024 0.000 0.300 242 F C 2.461 178.309 175.800 0.081 0.000 1.095 242 F CA 2.612 60.649 58.000 0.061 0.000 1.249 242 F CB -0.055 38.960 39.000 0.025 0.000 0.995 242 F HN 0.422 nan 8.300 nan 0.000 0.480 243 K N -0.244 120.312 120.400 0.260 0.000 2.280 243 K HA -0.156 4.150 4.320 -0.024 0.000 0.202 243 K C 1.641 178.305 176.600 0.106 0.000 1.047 243 K CA 1.902 58.299 56.287 0.184 0.000 0.942 243 K CB -1.130 31.455 32.500 0.141 0.000 0.739 243 K HN 0.411 nan 8.250 nan 0.000 0.457 244 D N -0.176 120.261 120.400 0.063 0.000 2.149 244 D HA -0.043 4.582 4.640 -0.024 0.000 0.201 244 D C 1.212 177.516 176.300 0.007 0.000 0.972 244 D CA 0.931 54.950 54.000 0.032 0.000 0.835 244 D CB 0.371 41.182 40.800 0.020 0.000 0.966 244 D HN 0.243 nan 8.370 nan 0.000 0.476 245 K N -0.620 119.765 120.400 -0.025 0.000 2.438 245 K HA 0.041 4.346 4.320 -0.024 0.000 0.206 245 K C 1.253 177.817 176.600 -0.059 0.000 1.081 245 K CA -0.357 55.897 56.287 -0.056 0.000 1.053 245 K CB 0.167 32.609 32.500 -0.096 0.000 0.908 245 K HN 0.109 nan 8.250 nan 0.000 0.556 246 Y N 2.688 122.880 120.300 -0.179 0.000 2.165 246 Y HA -0.255 4.280 4.550 -0.025 0.000 0.286 246 Y C 2.240 178.130 175.900 -0.016 0.000 1.155 246 Y CA 2.279 60.279 58.100 -0.167 0.000 1.164 246 Y CB 0.156 38.501 38.460 -0.192 0.000 0.978 246 Y HN 0.267 nan 8.280 nan 0.000 0.513 247 E N -0.322 119.820 120.200 -0.098 0.000 2.031 247 E HA -0.229 4.106 4.350 -0.024 0.000 0.193 247 E C 2.326 178.835 176.600 -0.151 0.000 0.994 247 E CA 2.075 58.389 56.400 -0.144 0.000 0.800 247 E CB -0.335 29.357 29.700 -0.014 0.000 0.752 247 E HN 0.568 nan 8.360 nan 0.000 0.447 248 S N 0.479 116.120 115.700 -0.098 0.000 2.402 248 S HA -0.118 4.338 4.470 -0.024 0.000 0.229 248 S C 2.123 176.667 174.600 -0.094 0.000 1.021 248 S CA 0.885 59.038 58.200 -0.079 0.000 0.974 248 S CB -0.549 62.614 63.200 -0.063 0.000 0.800 248 S HN 0.315 nan 8.310 nan 0.000 0.484 249 L N 0.949 122.096 121.223 -0.127 0.000 2.017 249 L HA -0.058 4.267 4.340 -0.024 0.000 0.208 249 L C 2.762 179.628 176.870 -0.007 0.000 1.073 249 L CA 1.172 55.955 54.840 -0.096 0.000 0.745 249 L CB -0.873 41.111 42.059 -0.124 0.000 0.894 249 L HN 0.255 nan 8.230 nan 0.000 0.432 250 V N 0.366 120.191 119.914 -0.148 0.000 2.295 250 V HA -0.288 3.817 4.120 -0.024 0.000 0.246 250 V C 3.072 179.163 176.094 -0.005 0.000 1.049 250 V CA 2.309 64.537 62.300 -0.120 0.000 1.024 250 V CB -1.003 30.606 31.823 -0.356 0.000 0.648 250 V HN 0.621 nan 8.190 nan 0.000 0.447 251 E N 0.209 120.389 120.200 -0.035 0.000 2.085 251 E HA -0.326 4.010 4.350 -0.024 0.000 0.194 251 E C 2.116 178.742 176.600 0.043 0.000 0.994 251 E CA 1.897 58.303 56.400 0.010 0.000 0.801 251 E CB -0.576 29.118 29.700 -0.010 0.000 0.743 251 E HN 0.710 nan 8.360 nan 0.000 0.453 252 K N -0.275 120.139 120.400 0.023 0.000 2.057 252 K HA -0.030 4.276 4.320 -0.024 0.000 0.207 252 K C 2.348 179.011 176.600 0.104 0.000 1.049 252 K CA 1.183 57.492 56.287 0.038 0.000 0.931 252 K CB -0.206 32.280 32.500 -0.024 0.000 0.714 252 K HN 0.266 nan 8.250 nan 0.000 0.440 253 V N 1.890 121.877 119.914 0.122 0.000 2.295 253 V HA -0.261 3.844 4.120 -0.024 0.000 0.246 253 V C 2.046 178.286 176.094 0.245 0.000 1.049 253 V CA 1.723 64.143 62.300 0.199 0.000 1.024 253 V CB -0.329 31.609 31.823 0.191 0.000 0.648 253 V HN 0.293 nan 8.190 nan 0.000 0.447 254 K N 0.007 120.537 120.400 0.216 0.000 2.097 254 K HA -0.156 4.150 4.320 -0.024 0.000 0.205 254 K C 2.426 179.131 176.600 0.175 0.000 1.050 254 K CA 1.634 58.064 56.287 0.238 0.000 0.938 254 K CB -0.315 32.315 32.500 0.216 0.000 0.718 254 K HN 0.653 nan 8.250 nan 0.000 0.442 255 E N 1.213 121.502 120.200 0.149 0.000 2.072 255 E HA -0.195 4.140 4.350 -0.024 0.000 0.191 255 E C 1.588 178.276 176.600 0.147 0.000 0.985 255 E CA 1.306 57.778 56.400 0.121 0.000 0.801 255 E CB -1.000 28.759 29.700 0.099 0.000 0.750 255 E HN 0.422 nan 8.360 nan 0.000 0.452 256 F N 0.708 120.677 119.950 0.032 0.000 2.134 256 F HA -0.078 4.434 4.527 -0.025 0.000 0.299 256 F C 2.273 178.084 175.800 0.018 0.000 1.097 256 F CA 1.668 59.680 58.000 0.019 0.000 1.264 256 F CB -0.025 38.985 39.000 0.016 0.000 1.001 256 F HN 0.152 nan 8.300 nan 0.000 0.479 257 L N -0.540 120.660 121.223 -0.038 0.000 2.083 257 L HA -0.225 4.100 4.340 -0.024 0.000 0.209 257 L C 2.514 179.313 176.870 -0.119 0.000 1.083 257 L CA 1.253 56.006 54.840 -0.146 0.000 0.752 257 L CB -0.949 41.118 42.059 0.013 0.000 0.899 257 L HN 0.079 nan 8.230 nan 0.000 0.433 258 S N -0.612 115.070 115.700 -0.030 0.000 2.420 258 S HA -0.193 4.262 4.470 -0.024 0.000 0.237 258 S C 1.997 176.558 174.600 -0.066 0.000 1.023 258 S CA 1.909 60.097 58.200 -0.020 0.000 0.991 258 S CB -0.381 62.829 63.200 0.018 0.000 0.792 258 S HN 0.679 nan 8.310 nan 0.000 0.488 259 T N -0.410 114.070 114.554 -0.124 0.000 3.081 259 T HA 0.273 4.608 4.350 -0.024 0.000 0.255 259 T C 0.679 175.273 174.700 -0.177 0.000 1.113 259 T CA -0.022 62.000 62.100 -0.130 0.000 1.082 259 T CB -0.297 68.501 68.868 -0.118 0.000 0.939 259 T HN 0.146 nan 8.240 nan 0.000 0.506 260 L N 0.000 121.077 121.223 -0.244 0.000 2.949 260 L HA 0.000 4.325 4.340 -0.024 0.000 0.249 260 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 260 L CB 0.000 41.870 42.059 -0.314 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502