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 3b46_1_A DATA FIRST_RESID 18 DATA SEQUENCE PKVVANKYFT SNTAKDVWSL TNEAAAKAAN XXXNQGRELI NLGQGFFSYS DATA SEQUENCE PPQFAIKEAQ KALDIPMVNQ YSPTRGRPSL INSLIKLYSP IYNTELKAEN DATA SEQUENCE VTVTTGANEG ILSCLMGLLN AGDEVIVFEP FFDQYIPNIE LCGGKVVYVP DATA SEQUENCE INPPKELDQR NTRGEEWTID FEQFEKAITS KTKAVIINTP HNPIGKVFTR DATA SEQUENCE EELTTLGNIC VKHNVVIISD EVYEHLYFTD SFTRIATLSP EIGQLTLTVG DATA SEQUENCE SAGXSFAATG WRIGWVLSLN AELLSYAAKA HTRICFASPS PLQEACANSI DATA SEQUENCE NDALKIGYFE KMRQEYINKF KIFTSIFDEL GLPYTAPEGT YFVLVDFSKV DATA SEQUENCE KIPEDYPYPE EILNKGKDFR ISHWLINELG VVAIPPTEFY IKEHEKAAEN DATA SEQUENCE LLRFAVCKDD AYLENAVERL KLLKDYL 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.306 177.300 0.010 0.000 1.155 18 P CA 0.000 63.105 63.100 0.008 0.000 0.800 18 P CB 0.000 31.705 31.700 0.008 0.000 0.726 19 K N 0.948 121.355 120.400 0.011 0.000 2.265 19 K HA 0.472 4.791 4.320 -0.002 0.000 0.242 19 K C -0.322 176.288 176.600 0.015 0.000 1.137 19 K CA -0.602 55.692 56.287 0.013 0.000 1.082 19 K CB 0.589 33.096 32.500 0.012 0.000 1.731 19 K HN 0.097 nan 8.250 nan 0.000 0.392 20 V N 2.373 122.298 119.914 0.017 0.000 2.583 20 V HA 0.050 4.169 4.120 -0.002 0.000 0.287 20 V C 0.405 176.515 176.094 0.027 0.000 1.051 20 V CA -0.793 61.520 62.300 0.021 0.000 1.010 20 V CB 1.571 33.407 31.823 0.020 0.000 0.988 20 V HN 0.356 nan 8.190 nan 0.000 0.478 21 V N 5.522 125.454 119.914 0.030 0.000 2.408 21 V HA 0.550 4.669 4.120 -0.002 0.000 0.267 21 V C 0.695 176.818 176.094 0.050 0.000 1.047 21 V CA -0.050 62.272 62.300 0.037 0.000 0.937 21 V CB 0.819 32.661 31.823 0.032 0.000 0.999 21 V HN 1.038 nan 8.190 nan 0.000 0.472 22 A N 4.890 127.749 122.820 0.065 0.000 2.239 22 A HA 0.492 4.811 4.320 -0.002 0.000 0.303 22 A C 0.506 178.164 177.584 0.123 0.000 1.114 22 A CA -0.662 51.431 52.037 0.094 0.000 0.871 22 A CB 0.233 19.297 19.000 0.106 0.000 1.201 22 A HN 0.722 nan 8.150 nan 0.000 0.506 23 N N -0.456 118.357 118.700 0.187 0.000 2.412 23 N HA -0.025 4.714 4.740 -0.002 0.000 0.258 23 N C 0.585 176.196 175.510 0.169 0.000 1.236 23 N CA 0.411 53.578 53.050 0.196 0.000 0.882 23 N CB 0.813 39.486 38.487 0.311 0.000 1.066 23 N HN 0.523 nan 8.380 nan 0.000 0.465 24 K N 3.001 123.461 120.400 0.100 0.000 2.209 24 K HA -0.154 4.164 4.320 -0.002 0.000 0.204 24 K C 1.323 177.929 176.600 0.011 0.000 1.048 24 K CA 0.955 57.275 56.287 0.056 0.000 0.940 24 K CB -0.270 32.252 32.500 0.035 0.000 0.729 24 K HN 0.583 nan 8.250 nan 0.000 0.451 25 Y N -0.540 119.681 120.300 -0.131 0.000 2.256 25 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 25 Y C 1.274 176.951 175.900 -0.371 0.000 1.155 25 Y CA 1.599 59.522 58.100 -0.295 0.000 1.203 25 Y CB 0.048 38.226 38.460 -0.469 0.000 0.980 25 Y HN 0.009 nan 8.280 nan 0.000 0.530 26 F N -1.412 118.593 119.950 0.091 0.000 2.374 26 F HA -0.074 4.453 4.527 -0.000 0.000 0.291 26 F C 2.599 178.391 175.800 -0.013 0.000 1.084 26 F CA 1.098 59.121 58.000 0.038 0.000 1.413 26 F CB -0.684 38.375 39.000 0.098 0.000 1.099 26 F HN -0.012 nan 8.300 nan 0.000 0.534 27 T N -2.600 112.049 114.554 0.158 0.000 2.951 27 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 27 T C 1.894 176.605 174.700 0.017 0.000 1.073 27 T CA 1.194 63.345 62.100 0.084 0.000 1.134 27 T CB -0.667 68.245 68.868 0.073 0.000 0.884 27 T HN 0.254 nan 8.240 nan 0.000 0.479 28 S N 1.110 116.789 115.700 -0.035 0.000 2.528 28 S HA 0.148 4.617 4.470 -0.002 0.000 0.219 28 S C 0.708 175.246 174.600 -0.102 0.000 0.985 28 S CA -0.508 57.651 58.200 -0.068 0.000 0.914 28 S CB -0.279 62.871 63.200 -0.084 0.000 0.776 28 S HN 0.422 nan 8.310 nan 0.000 0.526 29 N N 2.278 120.902 118.700 -0.128 0.000 2.898 29 N HA 0.187 4.926 4.740 -0.002 0.000 0.245 29 N C 0.308 175.800 175.510 -0.031 0.000 1.185 29 N CA 0.178 53.152 53.050 -0.127 0.000 0.879 29 N CB 1.383 39.713 38.487 -0.263 0.000 1.157 29 N HN 0.487 nan 8.380 nan 0.000 0.503 30 T N -1.611 112.934 114.554 -0.015 0.000 3.065 30 T HA 0.183 4.532 4.350 -0.002 0.000 0.252 30 T C 0.830 175.539 174.700 0.014 0.000 1.099 30 T CA -0.165 61.943 62.100 0.013 0.000 1.063 30 T CB 0.189 69.062 68.868 0.009 0.000 0.948 30 T HN 0.321 nan 8.240 nan 0.000 0.506 31 A N 2.352 125.170 122.820 -0.003 0.000 2.511 31 A HA 0.380 4.699 4.320 -0.002 0.000 0.242 31 A C 0.295 177.890 177.584 0.019 0.000 1.069 31 A CA -0.384 51.649 52.037 -0.006 0.000 0.763 31 A CB 0.028 19.007 19.000 -0.034 0.000 1.001 31 A HN 0.688 nan 8.150 nan 0.000 0.498 32 K N 1.862 122.274 120.400 0.020 0.000 2.414 32 K HA 0.215 4.534 4.320 -0.002 0.000 0.272 32 K C -0.344 176.283 176.600 0.046 0.000 0.993 32 K CA 0.124 56.440 56.287 0.048 0.000 0.964 32 K CB 0.291 32.820 32.500 0.047 0.000 0.925 32 K HN 0.832 nan 8.250 nan 0.000 0.487 33 D N 0.011 120.462 120.400 0.084 0.000 2.478 33 D HA -0.000 4.639 4.640 -0.002 0.000 0.263 33 D C 0.771 177.065 176.300 -0.011 0.000 1.153 33 D CA -0.802 53.237 54.000 0.066 0.000 1.038 33 D CB 0.502 41.407 40.800 0.175 0.000 1.120 33 D HN 0.151 nan 8.370 nan 0.000 0.564 34 V N -0.378 119.407 119.914 -0.215 0.000 2.626 34 V HA -0.126 3.993 4.120 -0.002 0.000 0.252 34 V C 1.031 176.849 176.094 -0.460 0.000 1.067 34 V CA 1.292 63.355 62.300 -0.395 0.000 1.081 34 V CB -0.742 30.623 31.823 -0.765 0.000 0.686 34 V HN 0.644 nan 8.190 nan 0.000 0.468 35 W N -0.512 120.837 121.300 0.083 0.000 2.407 35 W HA -0.014 4.645 4.660 -0.003 0.000 0.305 35 W C 3.017 179.580 176.519 0.074 0.000 1.196 35 W CA 1.122 58.512 57.345 0.075 0.000 1.311 35 W CB -1.171 28.345 29.460 0.093 0.000 1.135 35 W HN 0.102 nan 8.180 nan 0.000 0.514 36 S N 0.883 116.742 115.700 0.266 0.000 2.370 36 S HA -0.165 4.304 4.470 -0.002 0.000 0.226 36 S C 1.828 176.504 174.600 0.126 0.000 1.033 36 S CA 1.414 59.722 58.200 0.181 0.000 1.011 36 S CB -0.453 62.840 63.200 0.156 0.000 0.852 36 S HN 0.193 nan 8.310 nan 0.000 0.457 37 L N 0.353 121.634 121.223 0.098 0.000 2.072 37 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 37 L C 2.699 179.625 176.870 0.094 0.000 1.079 37 L CA 1.401 56.300 54.840 0.098 0.000 0.752 37 L CB -0.856 41.275 42.059 0.119 0.000 0.906 37 L HN 0.309 nan 8.230 nan 0.000 0.436 38 T N -0.697 113.886 114.554 0.048 0.000 2.867 38 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 38 T C 1.600 176.343 174.700 0.072 0.000 1.057 38 T CA 1.331 63.448 62.100 0.027 0.000 1.136 38 T CB -0.210 68.633 68.868 -0.042 0.000 0.874 38 T HN 0.263 nan 8.240 nan 0.000 0.466 39 N N 0.764 119.529 118.700 0.109 0.000 2.270 39 N HA -0.011 4.728 4.740 -0.002 0.000 0.181 39 N C 1.900 177.464 175.510 0.091 0.000 1.016 39 N CA 0.799 53.915 53.050 0.110 0.000 0.870 39 N CB -0.027 38.541 38.487 0.136 0.000 0.979 39 N HN 0.493 nan 8.380 nan 0.000 0.431 40 E N 0.126 120.383 120.200 0.096 0.000 2.047 40 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 40 E C 1.948 178.604 176.600 0.093 0.000 0.987 40 E CA 1.031 57.486 56.400 0.091 0.000 0.799 40 E CB -0.107 29.651 29.700 0.097 0.000 0.752 40 E HN 0.377 nan 8.360 nan 0.000 0.449 41 A N 1.612 124.499 122.820 0.112 0.000 1.883 41 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 41 A C 2.411 180.012 177.584 0.029 0.000 1.186 41 A CA 1.951 54.050 52.037 0.103 0.000 0.624 41 A CB -0.869 18.213 19.000 0.137 0.000 0.822 41 A HN 0.312 nan 8.150 nan 0.000 0.444 42 A N -0.078 122.758 122.820 0.027 0.000 1.873 42 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 42 A C 2.577 180.176 177.584 0.026 0.000 1.193 42 A CA 2.777 54.824 52.037 0.016 0.000 0.629 42 A CB -1.367 17.653 19.000 0.034 0.000 0.826 42 A HN 1.324 nan 8.150 nan 0.000 0.447 43 A N -0.040 122.807 122.820 0.044 0.000 1.894 43 A HA -0.327 3.992 4.320 -0.002 0.000 0.220 43 A C 2.107 179.713 177.584 0.037 0.000 1.237 43 A CA 2.531 54.595 52.037 0.046 0.000 0.660 43 A CB -0.638 18.396 19.000 0.056 0.000 0.835 43 A HN 0.633 nan 8.150 nan 0.000 0.461 44 K N -0.728 119.696 120.400 0.039 0.000 2.116 44 K HA 0.231 4.550 4.320 -0.002 0.000 0.203 44 K C 2.192 178.802 176.600 0.016 0.000 1.052 44 K CA 0.831 57.139 56.287 0.034 0.000 0.952 44 K CB -0.284 32.248 32.500 0.052 0.000 0.729 44 K HN 0.415 nan 8.250 nan 0.000 0.446 45 A N 1.780 124.598 122.820 -0.003 0.000 2.131 45 A HA -0.036 4.283 4.320 -0.002 0.000 0.220 45 A C 1.708 179.282 177.584 -0.016 0.000 1.158 45 A CA 1.245 53.266 52.037 -0.027 0.000 0.665 45 A CB -0.574 18.385 19.000 -0.069 0.000 0.795 45 A HN 0.293 nan 8.150 nan 0.000 0.460 46 A N 0.420 123.239 122.820 -0.001 0.000 3.046 46 A HA 0.374 4.693 4.320 -0.002 0.000 0.259 46 A C 0.394 177.981 177.584 0.006 0.000 1.843 46 A CA -0.084 51.955 52.037 0.004 0.000 1.451 46 A CB -0.784 18.224 19.000 0.014 0.000 1.025 46 A HN 0.573 nan 8.150 nan 0.000 0.625 52 Q N 0.102 119.902 119.800 -0.001 0.000 2.364 52 Q HA 0.469 4.808 4.340 -0.002 0.000 0.267 52 Q C 1.101 177.101 176.000 0.001 0.000 0.999 52 Q CA 0.752 56.556 55.803 0.002 0.000 0.886 52 Q CB 0.562 29.302 28.738 0.005 0.000 1.243 52 Q HN 0.155 nan 8.270 nan 0.000 0.415 53 G N 1.127 109.929 108.800 0.002 0.000 2.225 53 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.254 53 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.254 53 G C 0.105 175.003 174.900 -0.002 0.000 0.988 53 G CA 0.319 45.419 45.100 0.001 0.000 0.625 53 G HN 0.666 nan 8.290 nan 0.000 0.527 54 R N 0.995 121.493 120.500 -0.004 0.000 2.803 54 R HA 0.566 4.905 4.340 -0.002 0.000 0.276 54 R C -0.337 175.961 176.300 -0.003 0.000 0.978 54 R CA -0.322 55.773 56.100 -0.008 0.000 0.939 54 R CB 1.014 31.306 30.300 -0.014 0.000 1.179 54 R HN 0.473 nan 8.270 nan 0.000 0.472 55 E N 4.039 124.236 120.200 -0.004 0.000 2.191 55 E HA 0.276 4.625 4.350 -0.002 0.000 0.278 55 E C -0.732 175.873 176.600 0.009 0.000 0.972 55 E CA -0.735 55.671 56.400 0.010 0.000 0.804 55 E CB 1.391 31.102 29.700 0.018 0.000 1.110 55 E HN 0.361 nan 8.360 nan 0.000 0.394 56 L N 3.499 124.738 121.223 0.026 0.000 2.456 56 L HA 0.208 4.547 4.340 -0.002 0.000 0.272 56 L C 0.072 176.981 176.870 0.064 0.000 1.189 56 L CA -0.195 54.664 54.840 0.031 0.000 0.846 56 L CB 0.302 42.382 42.059 0.035 0.000 1.111 56 L HN 0.612 nan 8.230 nan 0.000 0.475 57 I N 3.471 124.075 120.570 0.058 0.000 2.328 57 I HA 0.175 4.343 4.170 -0.002 0.000 0.287 57 I C 0.007 176.234 176.117 0.184 0.000 1.012 57 I CA -0.125 61.234 61.300 0.098 0.000 1.195 57 I CB 1.073 39.053 38.000 -0.034 0.000 1.350 57 I HN 0.615 nan 8.210 nan 0.000 0.464 58 N N 7.033 125.894 118.700 0.269 0.000 2.462 58 N HA 0.359 5.098 4.740 -0.002 0.000 0.242 58 N C 0.119 175.707 175.510 0.131 0.000 1.010 58 N CA -0.405 52.734 53.050 0.149 0.000 0.939 58 N CB 0.844 39.372 38.487 0.068 0.000 1.127 58 N HN 0.627 nan 8.380 nan 0.000 0.509 59 L N 2.898 124.197 121.223 0.127 0.000 2.910 59 L HA 0.317 4.656 4.340 -0.002 0.000 0.252 59 L C 1.703 178.601 176.870 0.046 0.000 1.195 59 L CA -0.125 54.778 54.840 0.106 0.000 1.003 59 L CB 0.667 42.898 42.059 0.285 0.000 1.328 59 L HN 0.649 nan 8.230 nan 0.000 0.540 60 G N -0.907 107.905 108.800 0.019 0.000 2.838 60 G HA2 0.001 3.960 3.960 -0.002 0.000 0.210 60 G HA3 0.001 3.960 3.960 -0.002 0.000 0.210 60 G C 0.581 175.549 174.900 0.115 0.000 1.153 60 G CA -0.173 44.961 45.100 0.058 0.000 0.778 60 G HN 0.304 nan 8.290 nan 0.000 0.539 61 Q N 0.712 120.468 119.800 -0.073 0.000 2.307 61 Q HA 0.391 4.730 4.340 -0.002 0.000 0.259 61 Q C 1.030 176.849 176.000 -0.302 0.000 0.998 61 Q CA -0.222 55.388 55.803 -0.322 0.000 0.923 61 Q CB 1.485 29.736 28.738 -0.811 0.000 1.196 61 Q HN 0.153 nan 8.270 nan 0.000 0.416 62 G N 3.146 111.937 108.800 -0.015 0.000 3.234 62 G HA2 0.157 4.115 3.960 -0.002 0.000 0.221 62 G HA3 0.157 4.115 3.960 -0.002 0.000 0.221 62 G C -0.230 174.725 174.900 0.092 0.000 1.229 62 G CA -0.026 45.237 45.100 0.273 0.000 0.909 62 G HN 0.546 nan 8.290 nan 0.000 0.510 63 F N -2.332 117.504 119.950 -0.189 0.000 2.588 63 F HA 0.771 5.296 4.527 -0.002 0.000 0.314 63 F C -0.481 175.004 175.800 -0.526 0.000 1.069 63 F CA -3.250 54.533 58.000 -0.361 0.000 0.931 63 F CB 0.693 39.619 39.000 -0.123 0.000 1.260 63 F HN -0.145 nan 8.300 nan 0.000 0.465 64 F N 0.929 120.732 119.950 -0.245 0.000 2.602 64 F HA 0.221 4.747 4.527 -0.002 0.000 0.367 64 F C 1.676 177.254 175.800 -0.370 0.000 1.126 64 F CA 0.457 58.132 58.000 -0.542 0.000 1.321 64 F CB 0.420 38.915 39.000 -0.842 0.000 1.094 64 F HN 0.708 nan 8.300 nan 0.000 0.594 65 S N 0.937 116.484 115.700 -0.254 0.000 2.548 65 S HA 0.103 4.572 4.470 -0.002 0.000 0.215 65 S C -0.056 174.539 174.600 -0.008 0.000 0.976 65 S CA -0.241 57.886 58.200 -0.121 0.000 0.908 65 S CB -0.725 62.352 63.200 -0.206 0.000 0.781 65 S HN 0.596 nan 8.310 nan 0.000 0.519 66 Y N 0.520 120.845 120.300 0.041 0.000 2.654 66 Y HA 0.823 5.372 4.550 -0.002 0.000 0.327 66 Y C 0.394 176.287 175.900 -0.012 0.000 1.122 66 Y CA -1.547 56.556 58.100 0.005 0.000 1.227 66 Y CB 0.134 38.585 38.460 -0.015 0.000 1.370 66 Y HN -0.023 nan 8.280 nan 0.000 0.528 67 S N 1.097 116.917 115.700 0.200 0.000 2.601 67 S HA 0.516 4.985 4.470 -0.002 0.000 0.271 67 S C -2.459 172.142 174.600 0.000 0.000 1.305 67 S CA -1.191 57.040 58.200 0.052 0.000 1.022 67 S CB 0.091 63.312 63.200 0.034 0.000 0.940 67 S HN 0.534 nan 8.310 nan 0.000 0.525 68 P HA 0.245 nan 4.420 nan 0.000 0.271 68 P C -2.472 174.657 177.300 -0.285 0.000 1.233 68 P CA -1.092 61.825 63.100 -0.305 0.000 0.789 68 P CB -0.322 31.089 31.700 -0.482 0.000 0.951 69 P HA -0.033 nan 4.420 nan 0.000 0.267 69 P C 0.529 177.511 177.300 -0.531 0.000 1.200 69 P CA 0.122 62.922 63.100 -0.500 0.000 0.772 69 P CB 0.727 31.883 31.700 -0.907 0.000 0.855 70 Q N 2.330 121.975 119.800 -0.258 0.000 2.197 70 Q HA -0.189 4.150 4.340 -0.002 0.000 0.207 70 Q C 1.733 177.653 176.000 -0.133 0.000 0.984 70 Q CA 2.066 57.783 55.803 -0.142 0.000 0.869 70 Q CB -1.089 27.628 28.738 -0.034 0.000 0.906 70 Q HN 0.628 nan 8.270 nan 0.000 0.426 71 F N -1.583 118.303 119.950 -0.106 0.000 2.216 71 F HA 0.049 4.575 4.527 -0.002 0.000 0.300 71 F C 1.875 177.599 175.800 -0.127 0.000 1.085 71 F CA 0.898 58.828 58.000 -0.116 0.000 1.326 71 F CB -1.124 37.788 39.000 -0.147 0.000 1.027 71 F HN 0.046 nan 8.300 nan 0.000 0.497 72 A N 1.832 124.259 122.820 -0.655 0.000 1.873 72 A HA -0.050 4.269 4.320 -0.002 0.000 0.215 72 A C 2.275 179.867 177.584 0.014 0.000 1.186 72 A CA 1.739 53.542 52.037 -0.389 0.000 0.616 72 A CB -0.982 17.564 19.000 -0.757 0.000 0.823 72 A HN 0.396 nan 8.150 nan 0.000 0.442 73 I N 0.085 120.630 120.570 -0.042 0.000 2.226 73 I HA -0.233 3.935 4.170 -0.002 0.000 0.245 73 I C 2.258 178.408 176.117 0.054 0.000 1.100 73 I CA 1.717 63.067 61.300 0.084 0.000 1.374 73 I CB -1.268 36.745 38.000 0.022 0.000 1.057 73 I HN 0.369 nan 8.210 nan 0.000 0.413 74 K N 0.428 120.843 120.400 0.025 0.000 2.057 74 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 74 K C 1.979 178.593 176.600 0.024 0.000 1.049 74 K CA 1.021 57.323 56.287 0.025 0.000 0.931 74 K CB -0.050 32.470 32.500 0.033 0.000 0.714 74 K HN 0.271 nan 8.250 nan 0.000 0.440 75 E N 0.528 120.753 120.200 0.043 0.000 2.110 75 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 75 E C 2.015 178.608 176.600 -0.012 0.000 0.988 75 E CA 1.214 57.630 56.400 0.027 0.000 0.804 75 E CB -0.153 29.577 29.700 0.049 0.000 0.745 75 E HN 0.327 nan 8.360 nan 0.000 0.458 76 A N 1.265 124.073 122.820 -0.019 0.000 1.898 76 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 76 A C 2.133 179.651 177.584 -0.110 0.000 1.181 76 A CA 1.309 53.259 52.037 -0.144 0.000 0.620 76 A CB -0.435 18.395 19.000 -0.284 0.000 0.819 76 A HN 0.202 nan 8.150 nan 0.000 0.442 77 Q N -0.283 119.483 119.800 -0.056 0.000 2.119 77 Q HA -0.164 4.175 4.340 -0.002 0.000 0.201 77 Q C 2.042 178.016 176.000 -0.042 0.000 0.972 77 Q CA 1.652 57.427 55.803 -0.047 0.000 0.847 77 Q CB -0.182 28.542 28.738 -0.023 0.000 0.903 77 Q HN 0.640 nan 8.270 nan 0.000 0.433 78 K N 0.609 120.990 120.400 -0.032 0.000 2.026 78 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 78 K C 2.166 178.744 176.600 -0.037 0.000 1.048 78 K CA 1.156 57.426 56.287 -0.027 0.000 0.929 78 K CB -0.246 32.244 32.500 -0.017 0.000 0.713 78 K HN 0.141 nan 8.250 nan 0.000 0.439 79 A N 1.382 124.173 122.820 -0.048 0.000 1.948 79 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 79 A C 2.069 179.617 177.584 -0.060 0.000 1.177 79 A CA 1.476 53.479 52.037 -0.056 0.000 0.636 79 A CB -0.766 18.188 19.000 -0.077 0.000 0.815 79 A HN 0.206 nan 8.150 nan 0.000 0.449 80 L N -0.622 120.559 121.223 -0.071 0.000 2.362 80 L HA -0.128 4.211 4.340 -0.002 0.000 0.219 80 L C 1.335 178.176 176.870 -0.049 0.000 1.134 80 L CA 0.876 55.675 54.840 -0.067 0.000 0.807 80 L CB -0.333 41.681 42.059 -0.075 0.000 0.927 80 L HN 0.256 nan 8.230 nan 0.000 0.447 81 D N 0.030 120.406 120.400 -0.040 0.000 2.355 81 D HA 0.131 4.770 4.640 -0.002 0.000 0.218 81 D C 0.695 176.979 176.300 -0.027 0.000 1.004 81 D CA 0.552 54.534 54.000 -0.031 0.000 0.880 81 D CB 0.279 41.064 40.800 -0.025 0.000 0.911 81 D HN 0.270 nan 8.370 nan 0.000 0.528 82 I N 1.632 122.184 120.570 -0.029 0.000 2.287 82 I HA 0.108 4.276 4.170 -0.002 0.000 0.290 82 I C -1.445 174.657 176.117 -0.025 0.000 1.069 82 I CA -1.923 59.363 61.300 -0.024 0.000 1.237 82 I CB 1.575 39.562 38.000 -0.022 0.000 1.418 82 I HN -0.297 nan 8.210 nan 0.000 0.481 83 P HA -0.281 nan 4.420 nan 0.000 0.218 83 P C 1.643 178.929 177.300 -0.023 0.000 1.132 83 P CA 1.823 64.909 63.100 -0.023 0.000 0.968 83 P CB 0.051 31.741 31.700 -0.017 0.000 0.783 84 M N -1.814 117.777 119.600 -0.014 0.000 2.460 84 M HA -0.050 4.429 4.480 -0.002 0.000 0.263 84 M C 1.804 178.099 176.300 -0.007 0.000 1.071 84 M CA 1.003 56.299 55.300 -0.007 0.000 1.096 84 M CB -1.313 31.289 32.600 0.004 0.000 1.408 84 M HN -0.160 nan 8.290 nan 0.000 0.463 85 V N 0.951 120.855 119.914 -0.015 0.000 3.078 85 V HA -0.163 3.955 4.120 -0.002 0.000 0.265 85 V C 1.675 177.750 176.094 -0.030 0.000 1.122 85 V CA 1.062 63.351 62.300 -0.019 0.000 1.141 85 V CB -0.802 31.005 31.823 -0.027 0.000 0.735 85 V HN 0.488 nan 8.190 nan 0.000 0.498 86 N N -0.383 118.293 118.700 -0.039 0.000 2.336 86 N HA 0.063 4.802 4.740 -0.002 0.000 0.189 86 N C 0.594 176.062 175.510 -0.070 0.000 1.113 86 N CA 0.170 53.186 53.050 -0.056 0.000 0.858 86 N CB 0.431 38.882 38.487 -0.060 0.000 0.970 86 N HN 0.460 nan 8.380 nan 0.000 0.471 87 Q N -0.282 119.489 119.800 -0.048 0.000 2.240 87 Q HA 0.277 4.616 4.340 -0.002 0.000 0.260 87 Q C -0.217 175.796 176.000 0.022 0.000 1.018 87 Q CA -0.779 54.984 55.803 -0.068 0.000 0.898 87 Q CB 0.467 29.188 28.738 -0.029 0.000 1.301 87 Q HN 0.164 nan 8.270 nan 0.000 0.469 88 Y N 0.481 120.817 120.300 0.060 0.000 2.987 88 Y HA -0.093 4.456 4.550 -0.002 0.000 0.339 88 Y C 0.942 176.876 175.900 0.056 0.000 1.272 88 Y CA 0.432 58.590 58.100 0.097 0.000 1.562 88 Y CB 0.379 38.953 38.460 0.190 0.000 1.253 88 Y HN 0.321 nan 8.280 nan 0.000 0.604 89 S N 4.483 120.309 115.700 0.209 0.000 2.693 89 S HA 0.351 4.820 4.470 -0.002 0.000 0.276 89 S C -2.297 172.312 174.600 0.015 0.000 1.192 89 S CA -1.407 56.847 58.200 0.089 0.000 0.994 89 S CB 1.043 64.281 63.200 0.062 0.000 1.012 89 S HN 0.359 nan 8.310 nan 0.000 0.550 90 P HA 0.095 nan 4.420 nan 0.000 0.267 90 P C 0.900 178.110 177.300 -0.149 0.000 1.200 90 P CA 0.114 63.172 63.100 -0.071 0.000 0.772 90 P CB 0.270 31.948 31.700 -0.036 0.000 0.855 91 T N 1.919 116.309 114.554 -0.274 0.000 2.737 91 T HA -0.201 4.148 4.350 -0.002 0.000 0.269 91 T C 1.452 176.093 174.700 -0.098 0.000 1.040 91 T CA 1.553 63.446 62.100 -0.345 0.000 1.142 91 T CB -0.326 68.276 68.868 -0.443 0.000 0.861 91 T HN 0.314 nan 8.240 nan 0.000 0.456 92 R N 0.039 120.502 120.500 -0.062 0.000 2.313 92 R HA 0.344 4.683 4.340 -0.002 0.000 0.199 92 R C 0.993 177.289 176.300 -0.007 0.000 0.958 92 R CA 0.382 56.471 56.100 -0.017 0.000 1.047 92 R CB 0.272 30.552 30.300 -0.032 0.000 0.955 92 R HN 0.504 nan 8.270 nan 0.000 0.481 93 G N 0.680 109.476 108.800 -0.006 0.000 2.357 93 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.643 93 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.643 93 G C -1.320 173.585 174.900 0.009 0.000 1.358 93 G CA -1.115 43.995 45.100 0.016 0.000 0.986 93 G HN 0.085 nan 8.290 nan 0.000 0.620 94 R N 1.357 121.870 120.500 0.022 0.000 2.389 94 R HA 0.299 4.638 4.340 -0.002 0.000 0.295 94 R C -1.557 174.745 176.300 0.004 0.000 1.075 94 R CA -1.174 54.935 56.100 0.015 0.000 1.005 94 R CB 1.123 31.436 30.300 0.022 0.000 0.987 94 R HN 0.244 nan 8.270 nan 0.000 0.452 95 P HA -0.253 nan 4.420 nan 0.000 0.216 95 P C 1.320 178.614 177.300 -0.011 0.000 1.153 95 P CA 1.613 64.707 63.100 -0.010 0.000 0.858 95 P CB 0.195 31.890 31.700 -0.008 0.000 0.789 96 S N -0.742 114.955 115.700 -0.005 0.000 2.370 96 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 96 S C 1.881 176.476 174.600 -0.009 0.000 1.033 96 S CA 1.419 59.615 58.200 -0.006 0.000 1.011 96 S CB -1.565 61.635 63.200 -0.001 0.000 0.852 96 S HN 0.030 nan 8.310 nan 0.000 0.457 97 L N 1.351 122.572 121.223 -0.003 0.000 2.131 97 L HA 0.332 4.671 4.340 -0.002 0.000 0.206 97 L C 2.192 179.028 176.870 -0.055 0.000 1.087 97 L CA 1.226 56.058 54.840 -0.013 0.000 0.767 97 L CB -0.688 41.389 42.059 0.030 0.000 0.917 97 L HN 0.363 nan 8.230 nan 0.000 0.441 98 I N 0.038 120.583 120.570 -0.041 0.000 2.361 98 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 98 I C 1.944 178.026 176.117 -0.059 0.000 1.133 98 I CA 0.913 62.177 61.300 -0.059 0.000 1.413 98 I CB -0.433 37.542 38.000 -0.041 0.000 1.073 98 I HN 0.379 nan 8.210 nan 0.000 0.424 99 N N 0.234 118.910 118.700 -0.041 0.000 2.216 99 N HA -0.094 4.645 4.740 -0.002 0.000 0.183 99 N C 1.992 177.483 175.510 -0.033 0.000 1.017 99 N CA 1.204 54.234 53.050 -0.032 0.000 0.861 99 N CB -0.173 38.301 38.487 -0.021 0.000 0.986 99 N HN 0.187 nan 8.380 nan 0.000 0.428 100 S N 1.040 116.716 115.700 -0.039 0.000 2.402 100 S HA 0.068 4.537 4.470 -0.002 0.000 0.229 100 S C 2.089 176.654 174.600 -0.059 0.000 1.021 100 S CA 0.504 58.683 58.200 -0.035 0.000 0.974 100 S CB -0.035 63.151 63.200 -0.024 0.000 0.800 100 S HN 0.238 nan 8.310 nan 0.000 0.484 101 L N 0.692 121.851 121.223 -0.107 0.000 2.131 101 L HA 0.032 4.370 4.340 -0.002 0.000 0.206 101 L C 2.135 179.019 176.870 0.024 0.000 1.087 101 L CA 0.835 55.616 54.840 -0.099 0.000 0.767 101 L CB -0.433 41.467 42.059 -0.264 0.000 0.917 101 L HN 0.276 nan 8.230 nan 0.000 0.441 102 I N 0.186 120.744 120.570 -0.021 0.000 2.163 102 I HA -0.363 3.806 4.170 -0.002 0.000 0.243 102 I C 2.727 178.854 176.117 0.018 0.000 1.085 102 I CA 1.530 62.825 61.300 -0.008 0.000 1.347 102 I CB -0.276 37.707 38.000 -0.028 0.000 1.044 102 I HN 0.268 nan 8.210 nan 0.000 0.408 103 K N 1.016 121.419 120.400 0.004 0.000 2.032 103 K HA -0.253 4.066 4.320 -0.002 0.000 0.209 103 K C 2.232 178.838 176.600 0.010 0.000 1.048 103 K CA 1.689 57.982 56.287 0.009 0.000 0.927 103 K CB -0.189 32.312 32.500 0.002 0.000 0.712 103 K HN 0.134 nan 8.250 nan 0.000 0.441 104 L N 0.220 121.433 121.223 -0.016 0.000 2.056 104 L HA -0.121 4.217 4.340 -0.002 0.000 0.207 104 L C 1.696 178.481 176.870 -0.142 0.000 1.078 104 L CA 1.672 56.456 54.840 -0.093 0.000 0.749 104 L CB -0.321 41.626 42.059 -0.188 0.000 0.901 104 L HN 0.245 nan 8.230 nan 0.000 0.433 105 Y N -1.732 118.588 120.300 0.033 0.000 2.510 105 Y HA 0.066 4.615 4.550 -0.002 0.000 0.273 105 Y C 2.567 178.537 175.900 0.117 0.000 1.119 105 Y CA 0.708 58.865 58.100 0.096 0.000 1.286 105 Y CB -0.136 38.342 38.460 0.031 0.000 1.061 105 Y HN 0.095 nan 8.280 nan 0.000 0.542 106 S N 0.862 116.662 115.700 0.167 0.000 2.370 106 S HA -0.150 4.319 4.470 -0.002 0.000 0.226 106 S C -0.639 174.049 174.600 0.147 0.000 1.033 106 S CA 1.725 60.001 58.200 0.125 0.000 1.011 106 S CB -1.103 62.135 63.200 0.062 0.000 0.852 106 S HN 0.324 nan 8.310 nan 0.000 0.457 107 P HA 0.019 nan 4.420 nan 0.000 0.217 107 P C 1.256 178.624 177.300 0.113 0.000 1.151 107 P CA 0.825 63.981 63.100 0.094 0.000 0.828 107 P CB -0.056 31.684 31.700 0.066 0.000 0.788 108 I N -2.966 117.699 120.570 0.159 0.000 2.142 108 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 108 I C 1.120 177.310 176.117 0.121 0.000 1.078 108 I CA 1.162 62.551 61.300 0.148 0.000 1.343 108 I CB -0.554 37.586 38.000 0.233 0.000 1.046 108 I HN -0.077 nan 8.210 nan 0.000 0.405 109 Y N 0.448 120.799 120.300 0.085 0.000 2.295 109 Y HA 0.129 4.677 4.550 -0.002 0.000 0.331 109 Y C 0.725 176.647 175.900 0.037 0.000 1.311 109 Y CA -0.311 57.819 58.100 0.051 0.000 1.430 109 Y CB 0.201 38.692 38.460 0.052 0.000 1.339 109 Y HN -0.068 nan 8.280 nan 0.000 0.552 110 N N 0.104 118.904 118.700 0.167 0.000 2.699 110 N HA 0.245 4.984 4.740 -0.002 0.000 0.317 110 N C -1.602 173.966 175.510 0.098 0.000 1.661 110 N CA -0.031 53.080 53.050 0.102 0.000 0.979 110 N CB 0.309 38.828 38.487 0.053 0.000 1.329 110 N HN 0.505 nan 8.380 nan 0.000 0.497 111 T N -0.882 113.746 114.554 0.123 0.000 2.900 111 T HA 0.274 4.622 4.350 -0.002 0.000 0.295 111 T C -0.178 174.551 174.700 0.048 0.000 1.044 111 T CA -0.628 61.518 62.100 0.077 0.000 0.995 111 T CB 1.996 70.911 68.868 0.078 0.000 1.072 111 T HN 0.043 nan 8.240 nan 0.000 0.473 112 E N 2.395 122.610 120.200 0.025 0.000 1.852 112 E HA 0.192 4.541 4.350 -0.002 0.000 0.276 112 E C -0.085 176.509 176.600 -0.009 0.000 1.163 112 E CA -0.200 56.207 56.400 0.012 0.000 1.117 112 E CB -0.178 29.527 29.700 0.009 0.000 1.124 112 E HN 0.414 nan 8.360 nan 0.000 0.458 113 L N 2.608 123.816 121.223 -0.025 0.000 2.543 113 L HA -0.047 4.291 4.340 -0.002 0.000 0.285 113 L C 0.907 177.744 176.870 -0.054 0.000 1.236 113 L CA 0.765 55.565 54.840 -0.066 0.000 0.871 113 L CB 0.030 42.017 42.059 -0.119 0.000 1.121 113 L HN 0.210 nan 8.230 nan 0.000 0.501 114 K N 1.379 121.742 120.400 -0.062 0.000 2.316 114 K HA 0.474 4.793 4.320 -0.002 0.000 0.234 114 K C 0.741 177.305 176.600 -0.061 0.000 1.054 114 K CA -0.293 55.964 56.287 -0.050 0.000 0.879 114 K CB 1.295 33.771 32.500 -0.040 0.000 1.252 114 K HN 0.516 nan 8.250 nan 0.000 0.471 115 A N 0.825 123.614 122.820 -0.050 0.000 1.940 115 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 115 A C 1.718 179.266 177.584 -0.059 0.000 1.176 115 A CA 2.271 54.277 52.037 -0.052 0.000 0.631 115 A CB -0.704 18.271 19.000 -0.041 0.000 0.814 115 A HN 0.809 nan 8.150 nan 0.000 0.446 116 E N -0.081 120.085 120.200 -0.057 0.000 2.333 116 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 116 E C 0.956 177.513 176.600 -0.072 0.000 1.007 116 E CA 1.409 57.772 56.400 -0.061 0.000 0.845 116 E CB -0.538 29.130 29.700 -0.054 0.000 0.766 116 E HN 0.773 nan 8.360 nan 0.000 0.507 117 N N 0.126 118.773 118.700 -0.087 0.000 2.280 117 N HA 0.109 4.848 4.740 -0.002 0.000 0.192 117 N C -1.063 174.365 175.510 -0.136 0.000 1.109 117 N CA -0.112 52.868 53.050 -0.117 0.000 0.855 117 N CB 1.216 39.610 38.487 -0.155 0.000 0.974 117 N HN -0.073 nan 8.380 nan 0.000 0.482 118 V N -0.431 119.419 119.914 -0.106 0.000 2.876 118 V HA 0.567 4.685 4.120 -0.002 0.000 0.312 118 V C -0.246 175.815 176.094 -0.055 0.000 1.085 118 V CA -0.674 61.569 62.300 -0.096 0.000 0.945 118 V CB 2.153 33.911 31.823 -0.108 0.000 1.017 118 V HN -0.139 nan 8.190 nan 0.000 0.428 119 T N 2.282 116.822 114.554 -0.024 0.000 3.105 119 T HA 0.517 4.866 4.350 -0.002 0.000 0.321 119 T C -1.331 173.381 174.700 0.021 0.000 1.135 119 T CA -0.222 61.868 62.100 -0.017 0.000 1.053 119 T CB 1.578 70.425 68.868 -0.035 0.000 1.133 119 T HN 0.404 nan 8.240 nan 0.000 0.463 120 V N 5.115 125.033 119.914 0.008 0.000 2.509 120 V HA 0.707 4.826 4.120 -0.002 0.000 0.284 120 V C 0.811 176.794 176.094 -0.184 0.000 1.047 120 V CA -0.349 61.982 62.300 0.051 0.000 0.952 120 V CB 1.491 33.375 31.823 0.101 0.000 0.988 120 V HN 1.076 nan 8.190 nan 0.000 0.469 121 T N 0.108 114.555 114.554 -0.179 0.000 2.907 121 T HA 0.354 4.703 4.350 -0.002 0.000 0.290 121 T C -0.026 174.630 174.700 -0.074 0.000 1.066 121 T CA -0.651 61.182 62.100 -0.445 0.000 1.012 121 T CB 1.682 70.343 68.868 -0.345 0.000 1.184 121 T HN 0.421 nan 8.240 nan 0.000 0.522 122 T N 1.998 116.599 114.554 0.079 0.000 4.313 122 T HA 0.571 4.920 4.350 -0.002 0.000 0.272 122 T C 0.724 175.471 174.700 0.078 0.000 1.298 122 T CA 0.464 62.648 62.100 0.139 0.000 1.124 122 T CB -1.161 67.834 68.868 0.210 0.000 1.352 122 T HN 1.373 nan 8.240 nan 0.000 1.013 123 G N 1.014 109.832 108.800 0.029 0.000 2.699 123 G HA2 0.104 4.063 3.960 -0.002 0.000 0.686 123 G HA3 0.104 4.063 3.960 -0.002 0.000 0.686 123 G C 0.690 175.547 174.900 -0.071 0.000 1.301 123 G CA -0.481 44.609 45.100 -0.017 0.000 0.816 123 G HN 0.538 nan 8.290 nan 0.000 0.595 124 A N 0.492 123.237 122.820 -0.127 0.000 1.930 124 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 124 A C 2.306 179.869 177.584 -0.036 0.000 1.175 124 A CA 2.437 54.388 52.037 -0.144 0.000 0.627 124 A CB -0.628 18.238 19.000 -0.224 0.000 0.815 124 A HN 1.766 nan 8.150 nan 0.000 0.443 125 N N 0.477 119.195 118.700 0.031 0.000 2.084 125 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 125 N C 1.494 177.065 175.510 0.102 0.000 1.030 125 N CA 1.704 54.830 53.050 0.128 0.000 0.849 125 N CB -0.703 37.898 38.487 0.190 0.000 1.012 125 N HN 0.565 nan 8.380 nan 0.000 0.423 126 E N 0.495 120.744 120.200 0.080 0.000 2.358 126 E HA -0.015 4.334 4.350 -0.002 0.000 0.195 126 E C 1.713 178.358 176.600 0.074 0.000 1.010 126 E CA 0.709 57.166 56.400 0.095 0.000 0.856 126 E CB -0.375 29.399 29.700 0.123 0.000 0.795 126 E HN 0.551 nan 8.360 nan 0.000 0.504 127 G N 1.232 110.042 108.800 0.018 0.000 2.403 127 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.216 127 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.216 127 G C 1.685 176.583 174.900 -0.002 0.000 1.154 127 G CA 0.376 45.461 45.100 -0.026 0.000 0.784 127 G HN 0.227 nan 8.290 nan 0.000 0.538 128 I N 0.308 120.886 120.570 0.013 0.000 2.252 128 I HA -0.053 4.115 4.170 -0.002 0.000 0.245 128 I C 2.566 178.694 176.117 0.019 0.000 1.102 128 I CA 0.432 61.737 61.300 0.009 0.000 1.385 128 I CB -0.129 37.898 38.000 0.043 0.000 1.064 128 I HN 0.100 nan 8.210 nan 0.000 0.414 129 L N 0.206 121.460 121.223 0.051 0.000 2.083 129 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 129 L C 2.541 179.436 176.870 0.042 0.000 1.083 129 L CA 1.704 56.572 54.840 0.047 0.000 0.752 129 L CB -0.235 41.865 42.059 0.067 0.000 0.899 129 L HN 0.225 nan 8.230 nan 0.000 0.433 130 S N -0.960 114.777 115.700 0.061 0.000 2.402 130 S HA -0.177 4.292 4.470 -0.002 0.000 0.229 130 S C 1.993 176.625 174.600 0.052 0.000 1.021 130 S CA 1.295 59.541 58.200 0.077 0.000 0.974 130 S CB -0.363 62.903 63.200 0.110 0.000 0.800 130 S HN 0.581 nan 8.310 nan 0.000 0.484 131 C N 1.223 120.539 119.300 0.027 0.000 2.453 131 C HA 0.062 4.521 4.460 -0.002 0.000 0.277 131 C C 2.471 177.461 174.990 0.001 0.000 1.262 131 C CA 0.395 59.423 59.018 0.015 0.000 1.718 131 C CB -1.449 26.285 27.740 -0.010 0.000 2.031 131 C HN 0.529 nan 8.230 nan 0.000 0.480 132 L N -0.009 121.205 121.223 -0.016 0.000 2.093 132 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 132 L C 2.656 179.510 176.870 -0.027 0.000 1.085 132 L CA 1.493 56.311 54.840 -0.036 0.000 0.755 132 L CB -0.555 41.474 42.059 -0.049 0.000 0.904 132 L HN 0.405 nan 8.230 nan 0.000 0.435 133 M N -0.449 119.149 119.600 -0.004 0.000 2.254 133 M HA -0.081 4.397 4.480 -0.002 0.000 0.265 133 M C 1.962 178.268 176.300 0.011 0.000 1.066 133 M CA 1.763 57.064 55.300 0.001 0.000 1.123 133 M CB -0.228 32.384 32.600 0.019 0.000 1.388 133 M HN 0.264 nan 8.290 nan 0.000 0.425 134 G N -0.099 108.724 108.800 0.039 0.000 2.572 134 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.216 134 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.216 134 G C 1.237 176.128 174.900 -0.015 0.000 1.133 134 G CA 0.352 45.498 45.100 0.076 0.000 0.791 134 G HN 0.458 nan 8.290 nan 0.000 0.538 135 L N -0.507 120.688 121.223 -0.046 0.000 2.537 135 L HA 0.396 4.734 4.340 -0.002 0.000 0.224 135 L C 0.653 177.459 176.870 -0.106 0.000 1.065 135 L CA -0.144 54.631 54.840 -0.108 0.000 0.860 135 L CB 0.102 42.115 42.059 -0.076 0.000 1.086 135 L HN 0.008 nan 8.230 nan 0.000 0.482 136 L N 1.124 122.300 121.223 -0.078 0.000 2.350 136 L HA 0.276 4.615 4.340 -0.002 0.000 0.275 136 L C -0.354 176.474 176.870 -0.070 0.000 1.099 136 L CA -0.126 54.669 54.840 -0.075 0.000 0.808 136 L CB 0.610 42.626 42.059 -0.071 0.000 1.149 136 L HN 0.161 nan 8.230 nan 0.000 0.442 137 N N 1.204 119.863 118.700 -0.067 0.000 2.272 137 N HA 0.426 5.165 4.740 -0.002 0.000 0.305 137 N C -0.490 174.989 175.510 -0.051 0.000 1.103 137 N CA -0.534 52.481 53.050 -0.057 0.000 0.791 137 N CB 2.191 40.644 38.487 -0.057 0.000 1.356 137 N HN 0.677 nan 8.380 nan 0.000 0.486 138 A N 0.363 123.157 122.820 -0.043 0.000 2.598 138 A HA 0.336 4.655 4.320 -0.002 0.000 0.239 138 A C 1.402 178.963 177.584 -0.038 0.000 1.032 138 A CA 1.352 53.366 52.037 -0.039 0.000 0.760 138 A CB -0.751 18.230 19.000 -0.030 0.000 0.946 138 A HN 1.027 nan 8.150 nan 0.000 0.512 139 G N 2.122 110.899 108.800 -0.039 0.000 2.317 139 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.227 139 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.227 139 G C 0.178 175.051 174.900 -0.045 0.000 1.042 139 G CA 0.438 45.516 45.100 -0.037 0.000 0.623 139 G HN 0.941 nan 8.290 nan 0.000 0.509 140 D N 1.891 122.259 120.400 -0.052 0.000 2.515 140 D HA 0.401 5.040 4.640 -0.002 0.000 0.230 140 D C 0.712 176.970 176.300 -0.071 0.000 1.181 140 D CA 0.854 54.817 54.000 -0.061 0.000 0.875 140 D CB 0.379 41.139 40.800 -0.068 0.000 1.213 140 D HN 0.584 nan 8.370 nan 0.000 0.478 141 E N -0.179 119.975 120.200 -0.077 0.000 2.207 141 E HA 0.585 4.934 4.350 -0.002 0.000 0.270 141 E C -1.056 175.475 176.600 -0.116 0.000 0.927 141 E CA -0.917 55.425 56.400 -0.096 0.000 0.799 141 E CB 2.073 31.720 29.700 -0.089 0.000 1.172 141 E HN 0.037 nan 8.360 nan 0.000 0.404 142 V N 3.924 123.746 119.914 -0.152 0.000 2.623 142 V HA 0.369 4.488 4.120 -0.002 0.000 0.304 142 V C -0.481 175.471 176.094 -0.237 0.000 1.054 142 V CA -0.633 61.561 62.300 -0.177 0.000 0.882 142 V CB 1.602 33.316 31.823 -0.182 0.000 1.002 142 V HN 0.583 nan 8.190 nan 0.000 0.424 143 I N 5.317 125.751 120.570 -0.227 0.000 2.385 143 I HA 0.640 4.808 4.170 -0.002 0.000 0.294 143 I C -0.191 175.692 176.117 -0.391 0.000 0.988 143 I CA -0.687 60.444 61.300 -0.281 0.000 1.265 143 I CB 1.807 39.703 38.000 -0.174 0.000 1.388 143 I HN 0.539 nan 8.210 nan 0.000 0.480 144 V N 2.855 122.520 119.914 -0.415 0.000 2.876 144 V HA 0.578 4.697 4.120 -0.002 0.000 0.312 144 V C -0.953 175.023 176.094 -0.197 0.000 1.085 144 V CA -0.842 61.275 62.300 -0.306 0.000 0.945 144 V CB 1.839 33.594 31.823 -0.113 0.000 1.017 144 V HN 0.465 nan 8.190 nan 0.000 0.428 145 F N 1.095 121.194 119.950 0.249 0.000 2.404 145 F HA 0.581 5.108 4.527 -0.001 0.000 0.339 145 F C 0.783 176.803 175.800 0.366 0.000 1.105 145 F CA -0.300 57.862 58.000 0.270 0.000 1.087 145 F CB 1.415 40.527 39.000 0.186 0.000 1.143 145 F HN 0.587 nan 8.300 nan 0.000 0.491 146 E N 3.990 124.460 120.200 0.450 0.000 2.266 146 E HA 0.271 4.620 4.350 -0.002 0.000 0.277 146 E C -2.464 174.106 176.600 -0.050 0.000 1.018 146 E CA -2.109 54.320 56.400 0.048 0.000 0.840 146 E CB 0.890 30.485 29.700 -0.175 0.000 1.082 146 E HN 0.208 nan 8.360 nan 0.000 0.395 147 P HA 0.025 nan 4.420 nan 0.000 0.276 147 P C -1.009 176.291 177.300 0.001 0.000 1.235 147 P CA -0.077 62.776 63.100 -0.410 0.000 0.772 147 P CB 0.191 31.890 31.700 -0.002 0.000 0.871 148 F N 1.984 122.012 119.950 0.130 0.000 2.411 148 F HA 0.622 5.148 4.527 -0.002 0.000 0.324 148 F C -0.279 175.429 175.800 -0.152 0.000 1.086 148 F CA -2.062 56.020 58.000 0.136 0.000 1.028 148 F CB 0.033 39.199 39.000 0.276 0.000 1.284 148 F HN 0.113 nan 8.300 nan 0.000 0.501 149 F N 3.238 122.966 119.950 -0.370 0.000 2.445 149 F HA 0.196 4.722 4.527 -0.001 0.000 0.359 149 F C 1.529 177.150 175.800 -0.298 0.000 1.101 149 F CA -1.226 56.334 58.000 -0.734 0.000 1.177 149 F CB 0.203 38.384 39.000 -1.365 0.000 1.110 149 F HN 0.670 nan 8.300 nan 0.000 0.522 150 D N 2.642 122.748 120.400 -0.489 0.000 2.157 150 D HA -0.336 4.303 4.640 -0.002 0.000 0.191 150 D C 1.495 177.691 176.300 -0.174 0.000 1.004 150 D CA 1.795 55.755 54.000 -0.066 0.000 0.854 150 D CB -0.562 40.298 40.800 0.101 0.000 0.936 150 D HN 0.658 nan 8.370 nan 0.000 0.446 151 Q N -0.987 118.506 119.800 -0.512 0.000 2.291 151 Q HA -0.141 4.198 4.340 -0.002 0.000 0.206 151 Q C 1.748 177.835 176.000 0.145 0.000 0.976 151 Q CA 0.900 56.630 55.803 -0.122 0.000 0.875 151 Q CB -0.437 28.272 28.738 -0.048 0.000 0.927 151 Q HN 0.404 nan 8.270 nan 0.000 0.450 152 Y N -0.279 120.051 120.300 0.049 0.000 2.165 152 Y HA -0.250 4.299 4.550 -0.003 0.000 0.286 152 Y C 1.948 177.798 175.900 -0.084 0.000 1.155 152 Y CA 0.638 58.746 58.100 0.015 0.000 1.164 152 Y CB -0.694 37.773 38.460 0.012 0.000 0.978 152 Y HN 0.156 nan 8.280 nan 0.000 0.513 153 I N 0.765 121.359 120.570 0.040 0.000 2.113 153 I HA -0.204 3.964 4.170 -0.002 0.000 0.238 153 I C -0.197 175.942 176.117 0.036 0.000 1.070 153 I CA 1.509 62.789 61.300 -0.033 0.000 1.332 153 I CB -2.800 35.163 38.000 -0.062 0.000 1.044 153 I HN 0.120 nan 8.210 nan 0.000 0.402 154 P HA -0.100 nan 4.420 nan 0.000 0.219 154 P C 1.205 178.463 177.300 -0.071 0.000 1.150 154 P CA 1.405 64.532 63.100 0.046 0.000 0.814 154 P CB -0.137 31.652 31.700 0.149 0.000 0.787 155 N N 0.273 118.976 118.700 0.005 0.000 2.069 155 N HA -0.108 4.631 4.740 -0.002 0.000 0.191 155 N C 1.987 177.463 175.510 -0.058 0.000 1.031 155 N CA 1.050 54.098 53.050 -0.004 0.000 0.852 155 N CB -0.974 37.551 38.487 0.063 0.000 1.018 155 N HN 0.206 nan 8.380 nan 0.000 0.423 156 I N 1.232 121.763 120.570 -0.064 0.000 2.163 156 I HA -0.208 3.961 4.170 -0.002 0.000 0.240 156 I C 1.918 177.962 176.117 -0.122 0.000 1.081 156 I CA 1.153 62.394 61.300 -0.098 0.000 1.353 156 I CB -0.198 37.730 38.000 -0.121 0.000 1.054 156 I HN 0.171 nan 8.210 nan 0.000 0.407 157 E N 0.631 120.750 120.200 -0.135 0.000 2.150 157 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 157 E C 2.220 178.625 176.600 -0.325 0.000 0.985 157 E CA 0.978 57.273 56.400 -0.174 0.000 0.814 157 E CB -0.115 29.549 29.700 -0.059 0.000 0.752 157 E HN 0.475 nan 8.360 nan 0.000 0.466 158 L N 0.201 121.175 121.223 -0.414 0.000 2.362 158 L HA -0.101 4.238 4.340 -0.002 0.000 0.219 158 L C 1.421 178.169 176.870 -0.204 0.000 1.134 158 L CA 0.249 54.844 54.840 -0.407 0.000 0.807 158 L CB 0.092 41.946 42.059 -0.343 0.000 0.927 158 L HN 0.235 nan 8.230 nan 0.000 0.447 159 C N 0.454 119.664 119.300 -0.150 0.000 2.492 159 C HA 0.376 4.835 4.460 -0.002 0.000 0.317 159 C C 1.747 176.684 174.990 -0.088 0.000 1.347 159 C CA 0.063 59.024 59.018 -0.095 0.000 1.759 159 C CB -1.267 26.430 27.740 -0.073 0.000 2.127 159 C HN 0.770 nan 8.230 nan 0.000 0.579 160 G N 1.006 109.745 108.800 -0.102 0.000 2.166 160 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.260 160 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.260 160 G C 0.408 175.265 174.900 -0.072 0.000 0.986 160 G CA 0.244 45.298 45.100 -0.077 0.000 0.683 160 G HN 0.804 nan 8.290 nan 0.000 0.527 161 G N -0.756 107.993 108.800 -0.086 0.000 2.504 161 G HA2 0.571 4.530 3.960 -0.002 0.000 0.288 161 G HA3 0.571 4.530 3.960 -0.002 0.000 0.288 161 G C -0.245 174.609 174.900 -0.078 0.000 1.182 161 G CA -0.023 45.027 45.100 -0.084 0.000 0.894 161 G HN 0.507 nan 8.290 nan 0.000 0.521 162 K N 0.535 120.885 120.400 -0.083 0.000 2.323 162 K HA 0.498 4.816 4.320 -0.002 0.000 0.259 162 K C -0.715 175.804 176.600 -0.135 0.000 0.947 162 K CA -0.613 55.627 56.287 -0.078 0.000 0.819 162 K CB 1.666 34.133 32.500 -0.055 0.000 1.109 162 K HN 0.223 nan 8.250 nan 0.000 0.429 163 V N 4.289 124.097 119.914 -0.177 0.000 2.498 163 V HA 0.237 4.356 4.120 -0.002 0.000 0.279 163 V C -0.199 175.621 176.094 -0.457 0.000 1.048 163 V CA -0.763 61.310 62.300 -0.379 0.000 0.967 163 V CB 1.357 32.844 31.823 -0.560 0.000 0.988 163 V HN 0.492 nan 8.190 nan 0.000 0.473 164 V N 5.483 125.115 119.914 -0.470 0.000 2.448 164 V HA 0.424 4.543 4.120 -0.002 0.000 0.295 164 V C -1.037 174.851 176.094 -0.343 0.000 1.025 164 V CA -0.643 61.484 62.300 -0.288 0.000 0.859 164 V CB 1.494 33.229 31.823 -0.147 0.000 0.988 164 V HN 0.762 nan 8.190 nan 0.000 0.431 165 Y N 4.248 124.557 120.300 0.014 0.000 2.417 165 Y HA 0.560 5.107 4.550 -0.004 0.000 0.336 165 Y C 0.152 176.184 175.900 0.220 0.000 0.961 165 Y CA -0.884 57.264 58.100 0.080 0.000 1.215 165 Y CB 1.743 40.219 38.460 0.027 0.000 1.120 165 Y HN 0.457 nan 8.280 nan 0.000 0.499 166 V N 4.205 124.332 119.914 0.354 0.000 2.384 166 V HA 0.693 4.812 4.120 -0.002 0.000 0.287 166 V C -2.950 173.445 176.094 0.502 0.000 1.020 166 V CA -2.930 59.618 62.300 0.415 0.000 0.850 166 V CB 1.723 33.787 31.823 0.402 0.000 0.987 166 V HN 0.398 nan 8.190 nan 0.000 0.436 167 P HA 0.350 nan 4.420 nan 0.000 0.272 167 P C -0.418 177.068 177.300 0.310 0.000 1.230 167 P CA -0.006 63.339 63.100 0.408 0.000 0.788 167 P CB 0.532 32.461 31.700 0.382 0.000 0.949 168 I N 2.259 123.012 120.570 0.304 0.000 2.313 168 I HA 0.151 4.320 4.170 -0.002 0.000 0.286 168 I C 0.345 176.659 176.117 0.328 0.000 1.091 168 I CA -0.511 60.926 61.300 0.229 0.000 1.216 168 I CB -0.080 38.020 38.000 0.167 0.000 1.434 168 I HN 0.218 nan 8.210 nan 0.000 0.487 169 N N 7.744 126.543 118.700 0.166 0.000 2.454 169 N HA 0.121 4.859 4.740 -0.002 0.000 0.260 169 N C -2.316 173.075 175.510 -0.199 0.000 1.218 169 N CA -0.838 52.231 53.050 0.032 0.000 0.904 169 N CB 0.460 38.940 38.487 -0.011 0.000 1.065 169 N HN 0.207 nan 8.380 nan 0.000 0.462 170 P HA 0.241 nan 4.420 nan 0.000 0.274 170 P C -2.492 174.354 177.300 -0.756 0.000 1.260 170 P CA -0.897 61.423 63.100 -1.301 0.000 0.793 170 P CB -0.073 31.019 31.700 -1.014 0.000 1.048 171 P HA 0.271 nan 4.420 nan 0.000 0.292 171 P C 0.387 177.525 177.300 -0.270 0.000 1.283 171 P CA -0.387 62.490 63.100 -0.372 0.000 0.835 171 P CB 0.791 32.321 31.700 -0.284 0.000 1.017 172 K N 1.445 121.737 120.400 -0.180 0.000 2.113 172 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 172 K C 0.914 177.442 176.600 -0.120 0.000 1.047 172 K CA 1.780 57.986 56.287 -0.135 0.000 0.928 172 K CB -0.148 32.296 32.500 -0.094 0.000 0.716 172 K HN 0.534 nan 8.250 nan 0.000 0.446 173 E N 0.933 121.065 120.200 -0.114 0.000 2.516 173 E HA -0.108 4.241 4.350 -0.002 0.000 0.199 173 E C 1.396 177.939 176.600 -0.094 0.000 1.069 173 E CA 0.046 56.392 56.400 -0.090 0.000 0.876 173 E CB -0.171 29.484 29.700 -0.075 0.000 0.843 173 E HN 0.117 nan 8.360 nan 0.000 0.530 174 L N 1.840 122.984 121.223 -0.132 0.000 2.113 174 L HA -0.249 4.090 4.340 -0.002 0.000 0.221 174 L C 0.710 177.552 176.870 -0.047 0.000 1.084 174 L CA 2.147 56.919 54.840 -0.113 0.000 0.787 174 L CB -0.209 41.741 42.059 -0.182 0.000 0.893 174 L HN 0.226 nan 8.230 nan 0.000 0.440 175 D N -2.089 118.282 120.400 -0.048 0.000 2.892 175 D HA 0.068 4.707 4.640 -0.002 0.000 0.291 175 D C 0.966 177.246 176.300 -0.033 0.000 1.341 175 D CA 0.373 54.358 54.000 -0.026 0.000 0.844 175 D CB 0.043 40.835 40.800 -0.014 0.000 1.093 175 D HN 0.730 nan 8.370 nan 0.000 0.480 176 Q N -0.214 119.561 119.800 -0.043 0.000 2.330 176 Q HA 0.140 4.478 4.340 -0.002 0.000 0.254 176 Q C 0.351 176.320 176.000 -0.051 0.000 0.777 176 Q CA -0.293 55.484 55.803 -0.042 0.000 0.972 176 Q CB 0.820 29.533 28.738 -0.041 0.000 1.236 176 Q HN 0.171 nan 8.270 nan 0.000 0.508 177 R N -0.164 120.297 120.500 -0.065 0.000 2.817 177 R HA 0.519 4.858 4.340 -0.002 0.000 0.268 177 R C -1.277 174.947 176.300 -0.126 0.000 1.027 177 R CA -0.930 55.119 56.100 -0.086 0.000 0.928 177 R CB 0.389 30.647 30.300 -0.071 0.000 1.228 177 R HN -0.156 nan 8.270 nan 0.000 0.469 178 N N 1.139 119.722 118.700 -0.196 0.000 2.513 178 N HA 0.131 4.870 4.740 -0.002 0.000 0.268 178 N C -0.575 174.841 175.510 -0.156 0.000 1.180 178 N CA 0.248 53.109 53.050 -0.315 0.000 0.948 178 N CB 1.285 39.458 38.487 -0.522 0.000 1.083 178 N HN 0.646 nan 8.380 nan 0.000 0.455 179 T N -0.417 114.088 114.554 -0.082 0.000 2.948 179 T HA 0.646 4.994 4.350 -0.002 0.000 0.285 179 T C 0.511 175.255 174.700 0.074 0.000 1.019 179 T CA -0.893 61.219 62.100 0.020 0.000 1.013 179 T CB 1.803 70.722 68.868 0.086 0.000 1.117 179 T HN 0.306 nan 8.240 nan 0.000 0.533 180 R N -0.896 119.663 120.500 0.098 0.000 2.810 180 R HA 0.646 4.985 4.340 -0.002 0.000 0.245 180 R C 1.761 178.152 176.300 0.153 0.000 1.168 180 R CA -0.723 55.438 56.100 0.100 0.000 1.096 180 R CB 0.445 30.782 30.300 0.061 0.000 1.259 180 R HN 0.794 nan 8.270 nan 0.000 0.518 181 G N 0.561 109.411 108.800 0.083 0.000 2.424 181 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.214 181 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.214 181 G C 0.807 175.725 174.900 0.030 0.000 1.202 181 G CA 0.514 45.630 45.100 0.027 0.000 0.793 181 G HN 0.773 nan 8.290 nan 0.000 0.534 182 E N 0.797 121.001 120.200 0.007 0.000 2.501 182 E HA -0.082 4.266 4.350 -0.002 0.000 0.203 182 E C 1.470 178.087 176.600 0.029 0.000 1.072 182 E CA 0.774 57.169 56.400 -0.009 0.000 0.885 182 E CB -0.166 29.530 29.700 -0.006 0.000 0.813 182 E HN 0.567 nan 8.360 nan 0.000 0.556 183 E N -0.169 120.081 120.200 0.083 0.000 2.447 183 E HA 0.009 4.357 4.350 -0.002 0.000 0.195 183 E C -0.488 176.128 176.600 0.027 0.000 1.028 183 E CA -0.037 56.392 56.400 0.048 0.000 0.876 183 E CB 0.185 29.905 29.700 0.033 0.000 0.885 183 E HN 0.280 nan 8.360 nan 0.000 0.500 184 W N 2.017 123.260 121.300 -0.096 0.000 2.361 184 W HA 0.210 4.868 4.660 -0.003 0.000 0.309 184 W C 0.284 176.723 176.519 -0.132 0.000 1.122 184 W CA -0.219 57.064 57.345 -0.104 0.000 1.208 184 W CB 1.198 30.572 29.460 -0.143 0.000 1.246 184 W HN -0.207 nan 8.180 nan 0.000 0.490 185 T N 0.798 115.403 114.554 0.084 0.000 2.896 185 T HA 0.730 5.078 4.350 -0.002 0.000 0.297 185 T C -0.745 173.970 174.700 0.026 0.000 1.108 185 T CA -0.923 61.211 62.100 0.057 0.000 1.004 185 T CB 1.367 70.280 68.868 0.076 0.000 1.159 185 T HN 0.212 nan 8.240 nan 0.000 0.499 186 I N 1.607 122.152 120.570 -0.042 0.000 2.385 186 I HA 0.293 4.462 4.170 -0.002 0.000 0.294 186 I C -0.083 175.891 176.117 -0.239 0.000 0.988 186 I CA -0.680 60.444 61.300 -0.293 0.000 1.265 186 I CB 1.290 38.751 38.000 -0.898 0.000 1.388 186 I HN 0.695 nan 8.210 nan 0.000 0.480 187 D N 5.932 126.270 120.400 -0.104 0.000 2.508 187 D HA 0.098 4.737 4.640 -0.002 0.000 0.224 187 D C 0.854 177.187 176.300 0.053 0.000 1.171 187 D CA -0.114 53.907 54.000 0.036 0.000 1.006 187 D CB 0.051 40.892 40.800 0.068 0.000 1.073 187 D HN 0.285 nan 8.370 nan 0.000 0.513 188 F N 0.878 120.923 119.950 0.159 0.000 2.411 188 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 188 F C 2.242 178.170 175.800 0.213 0.000 1.077 188 F CA 0.728 58.866 58.000 0.230 0.000 1.439 188 F CB -0.066 39.024 39.000 0.151 0.000 1.085 188 F HN 0.413 nan 8.300 nan 0.000 0.564 189 E N 0.185 120.545 120.200 0.267 0.000 2.042 189 E HA -0.210 4.139 4.350 -0.002 0.000 0.189 189 E C 2.228 178.907 176.600 0.133 0.000 0.974 189 E CA 0.539 57.043 56.400 0.173 0.000 0.806 189 E CB -0.198 29.579 29.700 0.127 0.000 0.769 189 E HN 0.459 nan 8.360 nan 0.000 0.451 190 Q N -0.222 119.656 119.800 0.129 0.000 2.234 190 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 190 Q C 1.951 178.027 176.000 0.128 0.000 0.980 190 Q CA 1.309 57.177 55.803 0.108 0.000 0.869 190 Q CB -0.157 28.646 28.738 0.108 0.000 0.912 190 Q HN 0.282 nan 8.270 nan 0.000 0.436 191 F N 1.249 121.215 119.950 0.026 0.000 2.128 191 F HA -0.046 4.480 4.527 -0.002 0.000 0.295 191 F C 2.006 177.805 175.800 -0.003 0.000 1.100 191 F CA 1.725 59.740 58.000 0.024 0.000 1.260 191 F CB -0.228 38.770 39.000 -0.003 0.000 1.009 191 F HN 0.094 nan 8.300 nan 0.000 0.476 192 E N 0.119 120.215 120.200 -0.172 0.000 2.338 192 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 192 E C 1.824 178.267 176.600 -0.262 0.000 1.007 192 E CA 0.774 56.973 56.400 -0.335 0.000 0.849 192 E CB -0.119 29.533 29.700 -0.080 0.000 0.774 192 E HN 0.377 nan 8.360 nan 0.000 0.506 193 K N -1.001 119.315 120.400 -0.140 0.000 2.393 193 K HA 0.143 4.462 4.320 -0.002 0.000 0.193 193 K C 1.271 177.815 176.600 -0.093 0.000 1.026 193 K CA 0.546 56.789 56.287 -0.074 0.000 1.064 193 K CB 0.381 32.877 32.500 -0.007 0.000 0.833 193 K HN 0.098 nan 8.250 nan 0.000 0.521 194 A N 0.456 123.173 122.820 -0.172 0.000 2.220 194 A HA 0.225 4.544 4.320 -0.002 0.000 0.211 194 A C 0.600 178.063 177.584 -0.202 0.000 1.176 194 A CA -0.180 51.772 52.037 -0.141 0.000 0.834 194 A CB 0.064 19.000 19.000 -0.106 0.000 0.868 194 A HN 0.127 nan 8.150 nan 0.000 0.488 195 I N 1.891 122.276 120.570 -0.310 0.000 2.556 195 I HA 0.210 4.379 4.170 -0.002 0.000 0.284 195 I C 1.012 177.068 176.117 -0.102 0.000 1.114 195 I CA 0.202 61.342 61.300 -0.267 0.000 1.418 195 I CB 1.119 38.867 38.000 -0.420 0.000 1.394 195 I HN 0.401 nan 8.210 nan 0.000 0.552 196 T N 0.464 114.983 114.554 -0.059 0.000 2.604 196 T HA 0.228 4.577 4.350 -0.002 0.000 0.267 196 T C 0.852 175.549 174.700 -0.004 0.000 0.923 196 T CA 0.037 62.126 62.100 -0.019 0.000 1.077 196 T CB 1.236 70.086 68.868 -0.031 0.000 1.392 196 T HN 0.521 nan 8.240 nan 0.000 0.531 197 S N -0.836 114.858 115.700 -0.010 0.000 2.527 197 S HA 0.170 4.639 4.470 -0.002 0.000 0.222 197 S C 1.309 175.896 174.600 -0.023 0.000 0.985 197 S CA -0.029 58.164 58.200 -0.013 0.000 0.921 197 S CB -0.510 62.681 63.200 -0.015 0.000 0.772 197 S HN 0.666 nan 8.310 nan 0.000 0.529 198 K N 1.081 121.464 120.400 -0.029 0.000 2.374 198 K HA 0.171 4.490 4.320 -0.002 0.000 0.196 198 K C -0.362 176.209 176.600 -0.050 0.000 1.023 198 K CA 0.051 56.315 56.287 -0.038 0.000 1.103 198 K CB 0.363 32.840 32.500 -0.038 0.000 0.848 198 K HN 0.219 nan 8.250 nan 0.000 0.528 199 T N 1.605 116.129 114.554 -0.050 0.000 2.738 199 T HA 0.051 4.400 4.350 -0.002 0.000 0.294 199 T C 0.857 175.525 174.700 -0.053 0.000 0.914 199 T CA 0.139 62.201 62.100 -0.064 0.000 1.052 199 T CB 1.046 69.866 68.868 -0.079 0.000 0.897 199 T HN 0.006 nan 8.240 nan 0.000 0.522 200 K N 2.999 123.361 120.400 -0.063 0.000 2.211 200 K HA 0.446 4.764 4.320 -0.002 0.000 0.201 200 K C 0.460 177.029 176.600 -0.052 0.000 1.052 200 K CA 0.459 56.712 56.287 -0.058 0.000 0.973 200 K CB 0.356 32.814 32.500 -0.070 0.000 0.766 200 K HN 0.678 nan 8.250 nan 0.000 0.466 201 A N -1.137 121.644 122.820 -0.064 0.000 2.540 201 A HA 0.602 4.920 4.320 -0.002 0.000 0.291 201 A C -1.741 175.799 177.584 -0.072 0.000 1.083 201 A CA -0.325 51.679 52.037 -0.055 0.000 0.650 201 A CB 1.249 20.210 19.000 -0.066 0.000 1.292 201 A HN -0.001 nan 8.150 nan 0.000 0.435 202 V N 0.797 120.677 119.914 -0.056 0.000 2.709 202 V HA 0.666 4.785 4.120 -0.002 0.000 0.308 202 V C -1.351 174.658 176.094 -0.141 0.000 1.062 202 V CA -0.683 61.564 62.300 -0.090 0.000 0.901 202 V CB 1.568 33.430 31.823 0.065 0.000 1.003 202 V HN 0.722 nan 8.190 nan 0.000 0.425 203 I N 7.075 127.500 120.570 -0.242 0.000 2.321 203 I HA 0.449 4.618 4.170 -0.002 0.000 0.291 203 I C -0.657 175.400 176.117 -0.099 0.000 0.998 203 I CA -0.476 60.668 61.300 -0.260 0.000 1.227 203 I CB 1.598 39.268 38.000 -0.551 0.000 1.368 203 I HN 0.473 nan 8.210 nan 0.000 0.466 204 I N 7.376 127.927 120.570 -0.031 0.000 2.406 204 I HA 0.305 4.473 4.170 -0.002 0.000 0.290 204 I C -0.472 175.650 176.117 0.008 0.000 0.999 204 I CA -0.350 60.969 61.300 0.032 0.000 1.124 204 I CB 1.403 39.347 38.000 -0.093 0.000 1.289 204 I HN 0.542 nan 8.210 nan 0.000 0.441 205 N N 4.917 123.679 118.700 0.104 0.000 2.511 205 N HA 0.384 5.123 4.740 -0.002 0.000 0.249 205 N C -1.342 174.320 175.510 0.253 0.000 0.971 205 N CA -0.093 53.065 53.050 0.181 0.000 0.938 205 N CB 0.668 39.313 38.487 0.262 0.000 1.131 205 N HN 0.660 nan 8.380 nan 0.000 0.505 206 T N 3.375 118.071 114.554 0.236 0.000 2.991 206 T HA 0.396 4.745 4.350 -0.002 0.000 0.303 206 T C -2.937 171.987 174.700 0.372 0.000 1.015 206 T CA -1.492 60.855 62.100 0.410 0.000 1.007 206 T CB 1.548 70.700 68.868 0.473 0.000 1.034 206 T HN 0.249 nan 8.240 nan 0.000 0.446 207 P HA 0.163 nan 4.420 nan 0.000 0.268 207 P C -0.892 176.550 177.300 0.237 0.000 1.204 207 P CA -0.052 63.167 63.100 0.199 0.000 0.768 207 P CB 0.119 31.812 31.700 -0.012 0.000 0.842 208 H N 2.835 122.005 119.070 0.167 0.000 2.722 208 H HA 0.201 4.756 4.556 -0.002 0.000 0.328 208 H C 0.162 175.502 175.328 0.020 0.000 1.067 208 H CA -0.007 56.127 56.048 0.145 0.000 1.447 208 H CB 0.257 30.123 29.762 0.172 0.000 1.469 208 H HN 0.203 nan 8.280 nan 0.000 0.544 209 N N 5.960 124.359 118.700 -0.502 0.000 2.425 209 N HA 0.161 4.900 4.740 -0.002 0.000 0.268 209 N C -2.282 172.787 175.510 -0.735 0.000 0.991 209 N CA -2.483 50.297 53.050 -0.450 0.000 0.931 209 N CB 1.698 40.029 38.487 -0.260 0.000 1.130 209 N HN 0.480 nan 8.380 nan 0.000 0.493 210 P HA 0.184 nan 4.420 nan 0.000 0.267 210 P C 1.170 178.462 177.300 -0.013 0.000 1.289 210 P CA 0.158 63.098 63.100 -0.266 0.000 0.866 210 P CB 0.545 32.081 31.700 -0.273 0.000 1.309 211 I N 0.197 120.833 120.570 0.110 0.000 2.454 211 I HA -0.098 4.071 4.170 -0.002 0.000 0.254 211 I C 1.920 177.955 176.117 -0.137 0.000 1.156 211 I CA 1.619 62.766 61.300 -0.256 0.000 1.433 211 I CB -1.049 36.528 38.000 -0.704 0.000 1.082 211 I HN 0.091 nan 8.210 nan 0.000 0.432 212 G N 1.331 110.135 108.800 0.007 0.000 2.184 212 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.264 212 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.264 212 G C 0.526 175.408 174.900 -0.030 0.000 0.975 212 G CA 0.357 45.453 45.100 -0.006 0.000 0.642 212 G HN 0.457 nan 8.290 nan 0.000 0.536 213 K N 0.583 120.930 120.400 -0.090 0.000 2.412 213 K HA 0.411 4.730 4.320 -0.002 0.000 0.281 213 K C -0.032 176.532 176.600 -0.061 0.000 1.027 213 K CA -0.256 55.934 56.287 -0.162 0.000 0.989 213 K CB 0.609 32.868 32.500 -0.402 0.000 0.935 213 K HN 0.055 nan 8.250 nan 0.000 0.475 214 V N 6.688 126.583 119.914 -0.032 0.000 2.294 214 V HA 0.186 4.305 4.120 -0.002 0.000 0.272 214 V C -0.462 175.665 176.094 0.054 0.000 1.027 214 V CA -0.720 61.649 62.300 0.116 0.000 0.823 214 V CB -0.156 31.760 31.823 0.154 0.000 1.030 214 V HN 0.623 nan 8.190 nan 0.000 0.457 215 F N 3.678 123.664 119.950 0.060 0.000 2.623 215 F HA 0.118 4.644 4.527 -0.002 0.000 0.383 215 F C 1.605 177.386 175.800 -0.031 0.000 1.077 215 F CA 0.487 58.492 58.000 0.008 0.000 1.268 215 F CB 0.333 39.329 39.000 -0.008 0.000 1.053 215 F HN 0.593 nan 8.300 nan 0.000 0.571 216 T N 1.057 115.663 114.554 0.086 0.000 2.813 216 T HA 0.134 4.482 4.350 -0.002 0.000 0.297 216 T C 1.414 176.108 174.700 -0.011 0.000 1.036 216 T CA -0.672 61.438 62.100 0.017 0.000 1.044 216 T CB 0.870 69.735 68.868 -0.004 0.000 0.993 216 T HN 0.774 nan 8.240 nan 0.000 0.535 217 R N 0.338 120.806 120.500 -0.054 0.000 2.152 217 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 217 R C 1.556 177.810 176.300 -0.076 0.000 1.117 217 R CA 1.816 57.867 56.100 -0.081 0.000 0.981 217 R CB -0.187 30.062 30.300 -0.085 0.000 0.870 217 R HN 0.840 nan 8.270 nan 0.000 0.451 218 E N 0.091 120.249 120.200 -0.070 0.000 2.216 218 E HA -0.028 4.320 4.350 -0.002 0.000 0.192 218 E C 1.571 178.079 176.600 -0.153 0.000 0.973 218 E CA 0.749 57.088 56.400 -0.100 0.000 0.851 218 E CB 0.062 29.710 29.700 -0.087 0.000 0.804 218 E HN 0.423 nan 8.360 nan 0.000 0.477 219 E N 0.695 120.841 120.200 -0.090 0.000 2.106 219 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 219 E C 1.880 178.438 176.600 -0.070 0.000 0.984 219 E CA 0.765 57.118 56.400 -0.080 0.000 0.806 219 E CB -0.014 29.793 29.700 0.177 0.000 0.750 219 E HN 0.235 nan 8.360 nan 0.000 0.458 220 L N 0.212 121.427 121.223 -0.013 0.000 2.131 220 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 220 L C 2.525 179.347 176.870 -0.080 0.000 1.087 220 L CA 0.876 55.694 54.840 -0.038 0.000 0.767 220 L CB -0.330 41.695 42.059 -0.057 0.000 0.917 220 L HN 0.135 nan 8.230 nan 0.000 0.441 221 T N -1.092 113.399 114.554 -0.105 0.000 2.746 221 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 221 T C 1.982 176.617 174.700 -0.109 0.000 1.039 221 T CA 2.084 64.126 62.100 -0.097 0.000 1.142 221 T CB -0.190 68.621 68.868 -0.094 0.000 0.866 221 T HN 0.468 nan 8.240 nan 0.000 0.444 222 T N 1.546 115.973 114.554 -0.212 0.000 2.674 222 T HA -0.127 4.222 4.350 -0.002 0.000 0.265 222 T C 2.007 176.660 174.700 -0.077 0.000 1.039 222 T CA 1.427 63.381 62.100 -0.244 0.000 1.150 222 T CB -0.591 67.921 68.868 -0.592 0.000 0.864 222 T HN 0.177 nan 8.240 nan 0.000 0.427 223 L N 1.688 122.896 121.223 -0.025 0.000 1.990 223 L HA 0.093 4.432 4.340 -0.002 0.000 0.213 223 L C 2.751 179.708 176.870 0.145 0.000 1.072 223 L CA 2.626 57.590 54.840 0.208 0.000 0.755 223 L CB -1.396 40.768 42.059 0.176 0.000 0.889 223 L HN 0.450 nan 8.230 nan 0.000 0.432 224 G N -0.641 108.192 108.800 0.055 0.000 2.529 224 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.219 224 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.219 224 G C 1.460 176.400 174.900 0.066 0.000 1.177 224 G CA 1.102 46.228 45.100 0.043 0.000 0.773 224 G HN 0.518 nan 8.290 nan 0.000 0.573 225 N N 0.592 119.323 118.700 0.052 0.000 2.244 225 N HA -0.027 4.712 4.740 -0.002 0.000 0.183 225 N C 2.288 177.868 175.510 0.117 0.000 1.016 225 N CA 0.790 53.879 53.050 0.064 0.000 0.866 225 N CB -0.180 38.328 38.487 0.036 0.000 0.980 225 N HN 0.387 nan 8.380 nan 0.000 0.430 226 I N 0.684 121.350 120.570 0.159 0.000 2.142 226 I HA -0.296 3.872 4.170 -0.002 0.000 0.240 226 I C 2.140 178.392 176.117 0.224 0.000 1.078 226 I CA 0.952 62.380 61.300 0.214 0.000 1.343 226 I CB -0.468 37.701 38.000 0.281 0.000 1.046 226 I HN 0.138 nan 8.210 nan 0.000 0.405 227 C N 0.141 119.564 119.300 0.205 0.000 2.425 227 C HA -0.121 4.338 4.460 -0.002 0.000 0.277 227 C C 2.968 178.043 174.990 0.142 0.000 1.280 227 C CA 0.963 60.085 59.018 0.173 0.000 1.744 227 C CB -1.002 26.834 27.740 0.159 0.000 1.989 227 C HN 0.593 nan 8.230 nan 0.000 0.491 228 V N 0.681 120.664 119.914 0.114 0.000 2.548 228 V HA -0.094 4.025 4.120 -0.002 0.000 0.249 228 V C 2.284 178.427 176.094 0.081 0.000 1.055 228 V CA 2.019 64.367 62.300 0.080 0.000 1.065 228 V CB -0.509 31.347 31.823 0.055 0.000 0.681 228 V HN 0.328 nan 8.190 nan 0.000 0.462 229 K N 0.135 120.607 120.400 0.121 0.000 2.057 229 K HA 0.005 4.324 4.320 -0.002 0.000 0.206 229 K C 2.067 178.682 176.600 0.025 0.000 1.050 229 K CA 1.841 58.181 56.287 0.089 0.000 0.935 229 K CB -0.603 31.993 32.500 0.161 0.000 0.715 229 K HN 0.741 nan 8.250 nan 0.000 0.439 230 H N -0.703 118.377 119.070 0.017 0.000 2.529 230 H HA 0.123 4.678 4.556 -0.002 0.000 0.277 230 H C -0.150 175.175 175.328 -0.004 0.000 1.004 230 H CA -0.208 55.839 56.048 -0.002 0.000 1.167 230 H CB 0.128 29.878 29.762 -0.019 0.000 1.445 230 H HN 0.150 nan 8.280 nan 0.000 0.554 231 N N 1.097 119.853 118.700 0.095 0.000 2.714 231 N HA -0.184 4.555 4.740 -0.002 0.000 0.252 231 N C -1.340 174.201 175.510 0.052 0.000 1.014 231 N CA 0.230 53.312 53.050 0.054 0.000 0.735 231 N CB -1.196 37.303 38.487 0.021 0.000 0.924 231 N HN 0.029 nan 8.380 nan 0.000 0.540 232 V N 0.897 120.854 119.914 0.072 0.000 2.370 232 V HA 0.360 4.478 4.120 -0.002 0.000 0.283 232 V C 0.729 176.850 176.094 0.044 0.000 1.023 232 V CA -0.954 61.376 62.300 0.049 0.000 0.857 232 V CB 1.792 33.649 31.823 0.057 0.000 0.985 232 V HN 0.089 nan 8.190 nan 0.000 0.443 233 V N 6.570 126.494 119.914 0.018 0.000 2.673 233 V HA 0.136 4.255 4.120 -0.002 0.000 0.303 233 V C 0.276 176.377 176.094 0.011 0.000 1.046 233 V CA 0.286 62.593 62.300 0.013 0.000 1.126 233 V CB 0.743 32.564 31.823 -0.004 0.000 0.934 233 V HN 0.614 nan 8.190 nan 0.000 0.487 234 I N 6.095 126.674 120.570 0.015 0.000 2.306 234 I HA 0.372 4.541 4.170 -0.002 0.000 0.288 234 I C -0.116 175.989 176.117 -0.019 0.000 1.036 234 I CA -0.112 61.192 61.300 0.005 0.000 1.221 234 I CB 0.938 38.947 38.000 0.014 0.000 1.385 234 I HN 0.446 nan 8.210 nan 0.000 0.472 235 I N 5.380 125.921 120.570 -0.049 0.000 2.291 235 I HA 0.108 4.277 4.170 -0.002 0.000 0.290 235 I C 0.459 176.530 176.117 -0.077 0.000 1.050 235 I CA 0.095 61.354 61.300 -0.069 0.000 1.245 235 I CB 1.118 39.049 38.000 -0.115 0.000 1.405 235 I HN 0.484 nan 8.210 nan 0.000 0.478 236 S N 5.237 120.909 115.700 -0.047 0.000 2.420 236 S HA 0.136 4.605 4.470 -0.002 0.000 0.313 236 S C -0.268 174.318 174.600 -0.022 0.000 1.079 236 S CA -0.690 57.489 58.200 -0.034 0.000 1.104 236 S CB 0.336 63.525 63.200 -0.018 0.000 0.969 236 S HN 0.492 nan 8.310 nan 0.000 0.471 237 D N 4.234 124.623 120.400 -0.019 0.000 2.422 237 D HA 0.142 4.781 4.640 -0.002 0.000 0.227 237 D C -0.012 176.286 176.300 -0.004 0.000 1.190 237 D CA -0.058 53.929 54.000 -0.022 0.000 0.905 237 D CB 0.448 41.268 40.800 0.034 0.000 1.034 237 D HN 0.649 nan 8.370 nan 0.000 0.507 238 E N 2.657 122.848 120.200 -0.016 0.000 2.939 238 E HA 0.048 4.396 4.350 -0.002 0.000 0.215 238 E C 1.744 178.261 176.600 -0.138 0.000 1.025 238 E CA -0.115 56.294 56.400 0.016 0.000 1.259 238 E CB 0.794 30.601 29.700 0.178 0.000 1.228 238 E HN 0.382 nan 8.360 nan 0.000 0.443 239 V N -1.905 117.844 119.914 -0.274 0.000 2.594 239 V HA -0.233 3.886 4.120 -0.002 0.000 0.253 239 V C 1.200 177.006 176.094 -0.479 0.000 1.069 239 V CA 1.309 63.350 62.300 -0.433 0.000 1.082 239 V CB -0.760 30.686 31.823 -0.628 0.000 0.680 239 V HN 0.319 nan 8.190 nan 0.000 0.469 240 Y N 2.217 122.378 120.300 -0.231 0.000 2.583 240 Y HA 0.263 4.812 4.550 -0.002 0.000 0.294 240 Y C 2.228 177.862 175.900 -0.443 0.000 1.170 240 Y CA -0.269 57.663 58.100 -0.280 0.000 1.265 240 Y CB -0.875 37.407 38.460 -0.296 0.000 1.119 240 Y HN 0.550 nan 8.280 nan 0.000 0.522 241 E N -0.717 119.203 120.200 -0.467 0.000 2.187 241 E HA -0.284 4.065 4.350 -0.002 0.000 0.199 241 E C 0.855 177.019 176.600 -0.726 0.000 1.004 241 E CA 1.973 57.824 56.400 -0.916 0.000 0.813 241 E CB -0.445 28.930 29.700 -0.541 0.000 0.736 241 E HN 0.545 nan 8.360 nan 0.000 0.468 242 H N -0.054 118.856 119.070 -0.266 0.000 2.544 242 H HA 0.208 4.763 4.556 -0.002 0.000 0.269 242 H C 0.842 176.075 175.328 -0.159 0.000 0.970 242 H CA 0.310 56.240 56.048 -0.197 0.000 1.219 242 H CB 0.398 29.929 29.762 -0.385 0.000 1.421 242 H HN 0.158 nan 8.280 nan 0.000 0.555 243 L N 2.843 124.009 121.223 -0.094 0.000 2.512 243 L HA 0.145 4.484 4.340 -0.002 0.000 0.247 243 L C -1.018 175.533 176.870 -0.531 0.000 1.204 243 L CA -0.545 54.138 54.840 -0.262 0.000 1.153 243 L CB -0.410 41.549 42.059 -0.168 0.000 1.415 243 L HN 0.126 nan 8.230 nan 0.000 0.406 244 Y N -1.424 118.499 120.300 -0.627 0.000 2.499 244 Y HA 0.520 5.069 4.550 -0.002 0.000 0.347 244 Y C -0.486 175.029 175.900 -0.641 0.000 0.987 244 Y CA -1.425 56.264 58.100 -0.684 0.000 1.044 244 Y CB 0.873 39.152 38.460 -0.301 0.000 1.245 244 Y HN 0.134 nan 8.280 nan 0.000 0.461 245 F N 0.442 120.466 119.950 0.123 0.000 2.683 245 F HA 0.244 4.770 4.527 -0.002 0.000 0.306 245 F C 0.629 176.519 175.800 0.150 0.000 1.102 245 F CA -0.451 57.592 58.000 0.071 0.000 1.244 245 F CB 0.616 39.652 39.000 0.061 0.000 1.029 245 F HN 0.595 nan 8.300 nan 0.000 0.545 246 T N -3.481 111.286 114.554 0.356 0.000 2.881 246 T HA 0.180 4.528 4.350 -0.002 0.000 0.278 246 T C 0.758 175.646 174.700 0.312 0.000 0.982 246 T CA -0.579 61.691 62.100 0.282 0.000 0.989 246 T CB 1.343 70.339 68.868 0.213 0.000 1.058 246 T HN -0.144 nan 8.240 nan 0.000 0.529 247 D N 0.312 120.835 120.400 0.204 0.000 2.182 247 D HA 0.035 4.674 4.640 -0.002 0.000 0.201 247 D C 0.791 177.214 176.300 0.204 0.000 0.986 247 D CA 1.320 55.430 54.000 0.183 0.000 0.847 247 D CB 0.064 40.931 40.800 0.111 0.000 0.942 247 D HN 0.530 nan 8.370 nan 0.000 0.467 248 S N -1.908 113.870 115.700 0.131 0.000 2.607 248 S HA 0.506 4.975 4.470 -0.002 0.000 0.273 248 S C -2.028 172.450 174.600 -0.203 0.000 1.148 248 S CA -0.869 57.317 58.200 -0.023 0.000 0.833 248 S CB 0.973 64.152 63.200 -0.035 0.000 1.130 248 S HN -0.045 nan 8.310 nan 0.000 0.470 249 F N 2.538 122.112 119.950 -0.626 0.000 2.477 249 F HA 0.623 5.148 4.527 -0.002 0.000 0.335 249 F C -0.345 175.259 175.800 -0.327 0.000 1.130 249 F CA -0.243 57.395 58.000 -0.602 0.000 0.948 249 F CB 1.590 39.989 39.000 -1.003 0.000 1.154 249 F HN 0.464 nan 8.300 nan 0.000 0.439 250 T N 6.466 120.506 114.554 -0.856 0.000 2.767 250 T HA 0.444 4.793 4.350 -0.002 0.000 0.288 250 T C -0.150 173.988 174.700 -0.936 0.000 0.963 250 T CA -0.592 61.085 62.100 -0.705 0.000 1.019 250 T CB 0.637 69.285 68.868 -0.367 0.000 0.923 250 T HN 0.494 nan 8.240 nan 0.000 0.468 251 R N 2.606 122.705 120.500 -0.669 0.000 2.207 251 R HA 0.364 4.703 4.340 -0.002 0.000 0.334 251 R C 1.451 177.552 176.300 -0.332 0.000 1.013 251 R CA -0.470 55.333 56.100 -0.495 0.000 0.858 251 R CB 0.690 30.767 30.300 -0.372 0.000 1.094 251 R HN 0.662 nan 8.270 nan 0.000 0.457 252 I N 2.471 122.892 120.570 -0.249 0.000 2.399 252 I HA -0.320 3.849 4.170 -0.002 0.000 0.254 252 I C 1.790 177.822 176.117 -0.142 0.000 1.146 252 I CA 1.669 62.869 61.300 -0.167 0.000 1.412 252 I CB 0.123 38.051 38.000 -0.119 0.000 1.076 252 I HN 0.801 nan 8.210 nan 0.000 0.432 253 A N -0.176 122.551 122.820 -0.155 0.000 2.067 253 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 253 A C 2.086 179.557 177.584 -0.189 0.000 1.158 253 A CA 1.775 53.742 52.037 -0.118 0.000 0.661 253 A CB -0.940 18.038 19.000 -0.036 0.000 0.801 253 A HN 0.586 nan 8.150 nan 0.000 0.452 254 T N -3.332 111.035 114.554 -0.312 0.000 3.188 254 T HA 0.261 4.610 4.350 -0.002 0.000 0.250 254 T C 1.225 175.824 174.700 -0.168 0.000 1.077 254 T CA 0.205 62.130 62.100 -0.293 0.000 0.967 254 T CB -0.091 68.543 68.868 -0.391 0.000 1.006 254 T HN 0.039 nan 8.240 nan 0.000 0.552 255 L N 1.887 123.029 121.223 -0.136 0.000 2.102 255 L HA 0.352 4.691 4.340 -0.002 0.000 0.202 255 L C 1.078 177.910 176.870 -0.062 0.000 1.076 255 L CA 1.089 55.870 54.840 -0.099 0.000 0.761 255 L CB -0.224 41.778 42.059 -0.095 0.000 0.921 255 L HN 0.639 nan 8.230 nan 0.000 0.444 256 S N -3.387 112.286 115.700 -0.045 0.000 2.616 256 S HA 0.368 4.836 4.470 -0.002 0.000 0.276 256 S C -2.230 172.365 174.600 -0.008 0.000 1.159 256 S CA -0.956 57.230 58.200 -0.023 0.000 1.000 256 S CB 1.291 64.480 63.200 -0.018 0.000 1.117 256 S HN -0.142 nan 8.310 nan 0.000 0.464 257 P HA -0.298 nan 4.420 nan 0.000 0.233 257 P C 1.018 178.329 177.300 0.018 0.000 1.141 257 P CA 2.257 65.365 63.100 0.013 0.000 0.951 257 P CB 0.037 31.744 31.700 0.012 0.000 0.778 258 E N -1.416 118.792 120.200 0.014 0.000 2.106 258 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 258 E C 2.067 178.681 176.600 0.023 0.000 0.984 258 E CA 0.860 57.272 56.400 0.020 0.000 0.806 258 E CB -0.798 28.913 29.700 0.019 0.000 0.750 258 E HN 0.306 nan 8.360 nan 0.000 0.458 259 I N 0.434 121.014 120.570 0.017 0.000 2.202 259 I HA -0.161 4.008 4.170 -0.002 0.000 0.242 259 I C 2.363 178.492 176.117 0.020 0.000 1.091 259 I CA 1.271 62.581 61.300 0.017 0.000 1.368 259 I CB -0.543 37.457 38.000 -0.001 0.000 1.058 259 I HN 0.207 nan 8.210 nan 0.000 0.410 260 G N -0.118 108.694 108.800 0.020 0.000 2.450 260 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 260 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 260 G C 1.555 176.488 174.900 0.055 0.000 1.130 260 G CA 0.363 45.490 45.100 0.046 0.000 0.760 260 G HN 0.301 nan 8.290 nan 0.000 0.557 261 Q N -0.659 119.166 119.800 0.042 0.000 2.436 261 Q HA 0.169 4.507 4.340 -0.002 0.000 0.209 261 Q C 1.785 177.808 176.000 0.038 0.000 0.965 261 Q CA 0.547 56.373 55.803 0.039 0.000 0.910 261 Q CB 0.288 29.045 28.738 0.032 0.000 0.980 261 Q HN 0.486 nan 8.270 nan 0.000 0.491 262 L N -0.602 120.643 121.223 0.037 0.000 2.906 262 L HA 0.168 4.507 4.340 -0.002 0.000 0.255 262 L C -0.059 176.830 176.870 0.032 0.000 1.166 262 L CA 0.134 54.996 54.840 0.036 0.000 0.977 262 L CB 1.135 43.216 42.059 0.038 0.000 1.313 262 L HN -0.179 nan 8.230 nan 0.000 0.549 263 T N 1.118 115.692 114.554 0.035 0.000 2.797 263 T HA 0.574 4.923 4.350 -0.002 0.000 0.279 263 T C -0.375 174.346 174.700 0.035 0.000 0.991 263 T CA -0.199 61.919 62.100 0.030 0.000 0.979 263 T CB 1.601 70.485 68.868 0.027 0.000 0.943 263 T HN -0.086 nan 8.240 nan 0.000 0.444 264 L N 3.491 124.725 121.223 0.018 0.000 2.316 264 L HA 0.435 4.774 4.340 -0.002 0.000 0.280 264 L C 0.127 177.001 176.870 0.008 0.000 1.006 264 L CA -0.690 54.158 54.840 0.013 0.000 0.836 264 L CB 1.456 43.517 42.059 0.004 0.000 1.221 264 L HN 0.592 nan 8.230 nan 0.000 0.418 265 T N 2.690 117.258 114.554 0.023 0.000 2.749 265 T HA 0.464 4.813 4.350 -0.002 0.000 0.287 265 T C 0.056 174.762 174.700 0.011 0.000 0.970 265 T CA -0.423 61.693 62.100 0.027 0.000 0.980 265 T CB 1.703 70.619 68.868 0.079 0.000 0.924 265 T HN 0.130 nan 8.240 nan 0.000 0.456 266 V N 2.723 122.627 119.914 -0.016 0.000 2.539 266 V HA 0.839 4.958 4.120 -0.002 0.000 0.292 266 V C 0.758 176.779 176.094 -0.122 0.000 1.045 266 V CA -0.576 61.684 62.300 -0.068 0.000 0.945 266 V CB 1.669 33.435 31.823 -0.095 0.000 0.993 266 V HN 1.032 nan 8.190 nan 0.000 0.464 267 G N 1.549 110.162 108.800 -0.312 0.000 2.605 267 G HA2 0.613 4.572 3.960 -0.002 0.000 0.296 267 G HA3 0.613 4.572 3.960 -0.002 0.000 0.296 267 G C -1.171 173.184 174.900 -0.910 0.000 1.304 267 G CA -0.568 44.233 45.100 -0.499 0.000 0.941 267 G HN 0.721 nan 8.290 nan 0.000 0.475 268 S N -0.749 114.520 115.700 -0.718 0.000 2.647 268 S HA 0.554 5.023 4.470 -0.002 0.000 0.300 268 S C 1.085 175.414 174.600 -0.452 0.000 1.129 268 S CA 0.306 58.138 58.200 -0.614 0.000 1.029 268 S CB 1.358 64.338 63.200 -0.366 0.000 1.007 268 S HN 1.296 nan 8.310 nan 0.000 0.484 269 A N 4.625 127.211 122.820 -0.390 0.000 1.930 269 A HA 0.288 4.607 4.320 -0.002 0.000 0.217 269 A C 1.427 179.109 177.584 0.163 0.000 1.175 269 A CA 1.245 53.391 52.037 0.180 0.000 0.627 269 A CB -1.346 17.930 19.000 0.460 0.000 0.815 269 A HN 1.030 nan 8.150 nan 0.000 0.443 273 F N 2.561 122.542 119.950 0.053 0.000 2.708 273 F HA 0.667 5.193 4.527 -0.002 0.000 0.300 273 F C 1.165 176.701 175.800 -0.439 0.000 1.118 273 F CA -0.038 57.855 58.000 -0.179 0.000 1.307 273 F CB 0.308 39.098 39.000 -0.350 0.000 0.986 273 F HN 0.285 nan 8.300 nan 0.000 0.522 274 A N 0.836 123.377 122.820 -0.464 0.000 2.687 274 A HA 0.030 4.348 4.320 -0.002 0.000 0.299 274 A C 0.792 177.997 177.584 -0.632 0.000 1.497 274 A CA 0.849 52.169 52.037 -1.194 0.000 0.751 274 A CB -1.750 16.464 19.000 -1.310 0.000 1.048 274 A HN 0.900 nan 8.150 nan 0.000 0.464 275 A N -0.078 122.492 122.820 -0.417 0.000 3.365 275 A HA 0.605 4.924 4.320 -0.002 0.000 0.258 275 A C 1.288 178.743 177.584 -0.215 0.000 0.964 275 A CA 1.108 52.826 52.037 -0.532 0.000 0.988 275 A CB -0.670 17.488 19.000 -1.403 0.000 1.193 275 A HN 1.760 nan 8.150 nan 0.000 0.508 276 T N -2.983 111.574 114.554 0.004 0.000 2.822 276 T HA -0.137 4.211 4.350 -0.002 0.000 0.270 276 T C 1.627 176.356 174.700 0.048 0.000 1.064 276 T CA 2.024 64.164 62.100 0.067 0.000 1.131 276 T CB -0.273 68.662 68.868 0.112 0.000 0.858 276 T HN 0.741 nan 8.240 nan 0.000 0.483 277 G N -0.959 107.879 108.800 0.064 0.000 2.920 277 G HA2 0.125 4.083 3.960 -0.002 0.000 0.208 277 G HA3 0.125 4.083 3.960 -0.002 0.000 0.208 277 G C 0.877 175.955 174.900 0.298 0.000 1.159 277 G CA -0.244 44.929 45.100 0.122 0.000 0.784 277 G HN 0.479 nan 8.290 nan 0.000 0.535 278 W N 0.509 121.812 121.300 0.004 0.000 2.436 278 W HA 0.174 4.832 4.660 -0.002 0.000 0.284 278 W C 0.768 177.303 176.519 0.028 0.000 1.225 278 W CA 0.009 57.365 57.345 0.019 0.000 1.271 278 W CB 0.130 29.614 29.460 0.039 0.000 1.114 278 W HN 0.083 nan 8.180 nan 0.000 0.559 279 R N -0.503 120.139 120.500 0.237 0.000 3.201 279 R HA -0.173 4.166 4.340 -0.002 0.000 0.254 279 R C -0.961 175.427 176.300 0.147 0.000 0.978 279 R CA 0.435 56.619 56.100 0.141 0.000 0.661 279 R CB -3.177 27.186 30.300 0.106 0.000 1.170 279 R HN 0.067 nan 8.270 nan 0.000 0.430 280 I N -0.486 120.183 120.570 0.165 0.000 2.499 280 I HA 0.692 4.861 4.170 -0.002 0.000 0.288 280 I C 1.062 177.199 176.117 0.035 0.000 1.048 280 I CA -0.375 61.034 61.300 0.182 0.000 1.062 280 I CB 2.027 40.225 38.000 0.330 0.000 1.238 280 I HN 0.352 nan 8.210 nan 0.000 0.426 281 G N 4.933 113.727 108.800 -0.011 0.000 2.921 281 G HA2 0.805 4.764 3.960 -0.002 0.000 0.291 281 G HA3 0.805 4.764 3.960 -0.002 0.000 0.291 281 G C -2.427 172.464 174.900 -0.016 0.000 1.370 281 G CA -0.549 44.363 45.100 -0.314 0.000 0.847 281 G HN 0.591 nan 8.290 nan 0.000 0.532 282 W N -1.902 119.397 121.300 -0.002 0.000 3.275 282 W HA 0.658 5.317 4.660 -0.001 0.000 0.306 282 W C -1.712 174.764 176.519 -0.072 0.000 1.259 282 W CA -1.341 55.980 57.345 -0.040 0.000 1.194 282 W CB 1.102 30.564 29.460 0.004 0.000 1.375 282 W HN 0.411 nan 8.180 nan 0.000 0.564 283 V N 2.786 122.799 119.914 0.166 0.000 2.531 283 V HA 0.587 4.706 4.120 -0.002 0.000 0.301 283 V C -0.823 175.278 176.094 0.012 0.000 1.034 283 V CA -0.789 61.544 62.300 0.055 0.000 0.865 283 V CB 1.132 32.955 31.823 0.000 0.000 0.995 283 V HN 0.507 nan 8.190 nan 0.000 0.424 284 L N 3.219 124.418 121.223 -0.040 0.000 2.333 284 L HA 0.878 5.217 4.340 -0.002 0.000 0.269 284 L C 0.022 176.836 176.870 -0.093 0.000 1.010 284 L CA 0.217 54.969 54.840 -0.146 0.000 0.818 284 L CB 2.097 43.946 42.059 -0.351 0.000 1.306 284 L HN 0.762 nan 8.230 nan 0.000 0.430 285 S N 0.772 116.401 115.700 -0.118 0.000 2.542 285 S HA 0.423 4.891 4.470 -0.002 0.000 0.276 285 S C 0.059 174.623 174.600 -0.060 0.000 1.148 285 S CA -0.477 57.698 58.200 -0.042 0.000 0.886 285 S CB 0.841 64.035 63.200 -0.010 0.000 1.109 285 S HN 0.425 nan 8.310 nan 0.000 0.458 286 L N 2.724 123.952 121.223 0.009 0.000 2.313 286 L HA 0.273 4.611 4.340 -0.002 0.000 0.214 286 L C 1.130 178.002 176.870 0.003 0.000 1.119 286 L CA 1.187 56.033 54.840 0.010 0.000 0.809 286 L CB -1.017 41.091 42.059 0.081 0.000 0.933 286 L HN 0.677 nan 8.230 nan 0.000 0.449 287 N N 0.496 119.204 118.700 0.012 0.000 2.719 287 N HA 0.147 4.886 4.740 -0.002 0.000 0.243 287 N C 1.042 176.551 175.510 -0.002 0.000 1.104 287 N CA 0.480 53.538 53.050 0.013 0.000 0.981 287 N CB 1.112 39.618 38.487 0.032 0.000 1.290 287 N HN 0.102 nan 8.380 nan 0.000 0.513 288 A N 2.822 125.630 122.820 -0.021 0.000 2.024 288 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 288 A C 1.904 179.452 177.584 -0.061 0.000 1.164 288 A CA 1.438 53.449 52.037 -0.044 0.000 0.643 288 A CB -0.346 18.625 19.000 -0.049 0.000 0.806 288 A HN 0.775 nan 8.150 nan 0.000 0.451 289 E N -0.497 119.679 120.200 -0.039 0.000 2.112 289 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 289 E C 1.946 178.534 176.600 -0.019 0.000 0.979 289 E CA 0.504 56.863 56.400 -0.069 0.000 0.814 289 E CB -0.154 29.554 29.700 0.013 0.000 0.762 289 E HN 0.603 nan 8.360 nan 0.000 0.460 290 L N 1.057 122.333 121.223 0.088 0.000 2.017 290 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 290 L C 2.507 179.455 176.870 0.129 0.000 1.073 290 L CA 1.067 56.015 54.840 0.180 0.000 0.745 290 L CB -0.259 41.860 42.059 0.100 0.000 0.894 290 L HN 0.358 nan 8.230 nan 0.000 0.432 291 L N -0.443 120.794 121.223 0.023 0.000 2.093 291 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 291 L C 2.812 179.650 176.870 -0.053 0.000 1.085 291 L CA 1.642 56.477 54.840 -0.009 0.000 0.755 291 L CB -0.221 41.817 42.059 -0.035 0.000 0.904 291 L HN 0.462 nan 8.230 nan 0.000 0.435 292 S N -1.178 114.428 115.700 -0.158 0.000 2.400 292 S HA -0.265 4.203 4.470 -0.002 0.000 0.232 292 S C 1.795 176.232 174.600 -0.271 0.000 1.025 292 S CA 1.145 59.191 58.200 -0.256 0.000 0.993 292 S CB -0.845 62.114 63.200 -0.402 0.000 0.808 292 S HN 0.525 nan 8.310 nan 0.000 0.478 293 Y N 1.829 122.128 120.300 -0.002 0.000 2.263 293 Y HA 0.148 4.697 4.550 -0.001 0.000 0.292 293 Y C 2.977 178.882 175.900 0.008 0.000 1.130 293 Y CA 0.603 58.703 58.100 0.001 0.000 1.179 293 Y CB -0.541 37.917 38.460 -0.004 0.000 0.998 293 Y HN 0.410 nan 8.280 nan 0.000 0.532 294 A N 0.131 123.028 122.820 0.129 0.000 1.897 294 A HA -0.080 4.238 4.320 -0.002 0.000 0.215 294 A C 2.377 180.008 177.584 0.077 0.000 1.181 294 A CA 1.468 53.556 52.037 0.085 0.000 0.620 294 A CB -1.097 17.932 19.000 0.048 0.000 0.821 294 A HN 0.392 nan 8.150 nan 0.000 0.443 295 A N 0.042 122.886 122.820 0.040 0.000 1.902 295 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 295 A C 2.113 179.733 177.584 0.061 0.000 1.181 295 A CA 1.798 53.860 52.037 0.041 0.000 0.623 295 A CB -0.431 18.560 19.000 -0.015 0.000 0.818 295 A HN 0.519 nan 8.150 nan 0.000 0.443 296 K N -0.409 120.010 120.400 0.031 0.000 2.097 296 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 296 K C 2.290 178.928 176.600 0.063 0.000 1.050 296 K CA 1.012 57.320 56.287 0.035 0.000 0.938 296 K CB -0.281 32.239 32.500 0.034 0.000 0.718 296 K HN 0.453 nan 8.250 nan 0.000 0.442 297 A N 0.934 123.808 122.820 0.089 0.000 1.898 297 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 297 A C 1.952 179.592 177.584 0.093 0.000 1.181 297 A CA 1.725 53.814 52.037 0.086 0.000 0.620 297 A CB -0.752 18.303 19.000 0.091 0.000 0.819 297 A HN 0.367 nan 8.150 nan 0.000 0.442 298 H N 0.258 119.340 119.070 0.021 0.000 2.352 298 H HA -0.104 4.451 4.556 -0.002 0.000 0.299 298 H C 2.045 177.381 175.328 0.013 0.000 1.097 298 H CA 2.381 58.439 56.048 0.015 0.000 1.311 298 H CB -0.537 29.226 29.762 0.001 0.000 1.377 298 H HN 0.378 nan 8.280 nan 0.000 0.504 299 T N 1.038 115.552 114.554 -0.067 0.000 2.759 299 T HA -0.114 4.234 4.350 -0.002 0.000 0.269 299 T C 1.885 176.584 174.700 -0.003 0.000 1.042 299 T CA 1.391 63.427 62.100 -0.107 0.000 1.140 299 T CB 0.001 68.852 68.868 -0.029 0.000 0.864 299 T HN 0.322 nan 8.240 nan 0.000 0.455 300 R N 0.307 120.812 120.500 0.010 0.000 2.240 300 R HA 0.295 4.634 4.340 -0.002 0.000 0.203 300 R C 2.127 178.434 176.300 0.010 0.000 1.011 300 R CA 0.396 56.512 56.100 0.027 0.000 1.007 300 R CB -0.443 29.875 30.300 0.030 0.000 0.911 300 R HN 0.462 nan 8.270 nan 0.000 0.468 301 I N -1.224 119.336 120.570 -0.018 0.000 2.499 301 I HA -0.132 4.036 4.170 -0.002 0.000 0.243 301 I C 1.606 177.706 176.117 -0.028 0.000 1.085 301 I CA 0.832 62.128 61.300 -0.007 0.000 1.422 301 I CB 0.015 38.030 38.000 0.025 0.000 1.165 301 I HN 0.009 nan 8.210 nan 0.000 0.440 302 C N -0.919 118.299 119.300 -0.137 0.000 3.097 302 C HA 0.260 4.719 4.460 -0.002 0.000 0.335 302 C C 1.522 176.489 174.990 -0.037 0.000 1.283 302 C CA -0.438 58.515 59.018 -0.108 0.000 1.778 302 C CB -0.150 27.509 27.740 -0.135 0.000 2.365 302 C HN 0.667 nan 8.230 nan 0.000 0.627 303 F N 0.686 120.434 119.950 -0.336 0.000 2.540 303 F HA -0.287 4.239 4.527 -0.002 0.000 0.722 303 F C 0.225 175.891 175.800 -0.224 0.000 0.486 303 F CA 1.453 59.300 58.000 -0.255 0.000 0.756 303 F CB -1.527 37.348 39.000 -0.208 0.000 1.620 303 F HN 0.281 nan 8.300 nan 0.000 0.271 304 A N 0.484 123.166 122.820 -0.230 0.000 2.539 304 A HA 0.769 5.088 4.320 -0.002 0.000 0.296 304 A C -0.423 177.232 177.584 0.118 0.000 1.073 304 A CA 0.230 52.188 52.037 -0.133 0.000 0.700 304 A CB 1.567 20.494 19.000 -0.122 0.000 1.296 304 A HN 0.582 nan 8.150 nan 0.000 0.405 305 S N 1.417 117.230 115.700 0.189 0.000 2.646 305 S HA 0.586 5.055 4.470 -0.002 0.000 0.276 305 S C -2.586 172.094 174.600 0.134 0.000 1.222 305 S CA -0.960 57.355 58.200 0.193 0.000 1.014 305 S CB 0.691 64.013 63.200 0.204 0.000 0.991 305 S HN 0.552 nan 8.310 nan 0.000 0.533 306 P HA 0.014 nan 4.420 nan 0.000 0.255 306 P C 0.083 177.401 177.300 0.030 0.000 1.151 306 P CA 0.506 63.636 63.100 0.049 0.000 0.767 306 P CB 0.174 31.882 31.700 0.015 0.000 0.736 307 S N 5.952 121.664 115.700 0.020 0.000 2.345 307 S HA -0.074 4.395 4.470 -0.002 0.000 0.220 307 S C -0.655 173.925 174.600 -0.034 0.000 1.031 307 S CA 1.593 59.799 58.200 0.010 0.000 0.996 307 S CB -1.554 61.657 63.200 0.017 0.000 0.882 307 S HN 0.515 nan 8.310 nan 0.000 0.445 308 P HA -0.035 nan 4.420 nan 0.000 0.216 308 P C 1.141 178.329 177.300 -0.186 0.000 1.150 308 P CA 0.948 63.973 63.100 -0.125 0.000 0.837 308 P CB -0.133 31.474 31.700 -0.154 0.000 0.786 309 L N -1.310 119.778 121.223 -0.225 0.000 2.240 309 L HA -0.069 4.270 4.340 -0.002 0.000 0.211 309 L C 2.569 179.417 176.870 -0.037 0.000 1.106 309 L CA 1.022 55.680 54.840 -0.304 0.000 0.793 309 L CB -0.816 41.025 42.059 -0.365 0.000 0.927 309 L HN 0.012 nan 8.230 nan 0.000 0.446 310 Q N 0.076 119.887 119.800 0.018 0.000 2.079 310 Q HA -0.247 4.092 4.340 -0.002 0.000 0.200 310 Q C 2.092 178.129 176.000 0.062 0.000 0.974 310 Q CA 1.630 57.487 55.803 0.090 0.000 0.840 310 Q CB 0.044 28.829 28.738 0.078 0.000 0.898 310 Q HN 0.330 nan 8.270 nan 0.000 0.430 311 E N 0.803 121.010 120.200 0.011 0.000 2.077 311 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 311 E C 1.735 178.337 176.600 0.003 0.000 0.989 311 E CA 1.410 57.810 56.400 0.001 0.000 0.800 311 E CB -0.222 29.466 29.700 -0.021 0.000 0.746 311 E HN 0.323 nan 8.360 nan 0.000 0.452 312 A N -0.038 122.769 122.820 -0.021 0.000 1.883 312 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 312 A C 2.601 180.231 177.584 0.076 0.000 1.186 312 A CA 1.628 53.671 52.037 0.009 0.000 0.624 312 A CB -1.117 17.828 19.000 -0.091 0.000 0.822 312 A HN 0.515 nan 8.150 nan 0.000 0.444 313 C N -1.157 118.231 119.300 0.146 0.000 2.429 313 C HA 0.079 4.537 4.460 -0.002 0.000 0.277 313 C C 3.326 178.369 174.990 0.089 0.000 1.262 313 C CA 0.662 59.774 59.018 0.156 0.000 1.733 313 C CB -1.371 26.589 27.740 0.367 0.000 2.010 313 C HN 0.707 nan 8.230 nan 0.000 0.483 314 A N 1.521 124.383 122.820 0.070 0.000 1.883 314 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 314 A C 1.926 179.521 177.584 0.018 0.000 1.186 314 A CA 2.088 54.144 52.037 0.033 0.000 0.624 314 A CB -0.616 18.395 19.000 0.017 0.000 0.822 314 A HN 0.676 nan 8.150 nan 0.000 0.444 315 N N 0.133 118.837 118.700 0.006 0.000 2.270 315 N HA -0.065 4.674 4.740 -0.002 0.000 0.181 315 N C 1.883 177.378 175.510 -0.024 0.000 1.016 315 N CA 1.436 54.481 53.050 -0.008 0.000 0.870 315 N CB -0.412 38.072 38.487 -0.005 0.000 0.979 315 N HN 0.437 nan 8.380 nan 0.000 0.431 316 S N 1.198 116.869 115.700 -0.049 0.000 2.402 316 S HA 0.049 4.518 4.470 -0.002 0.000 0.229 316 S C 2.088 176.665 174.600 -0.037 0.000 1.021 316 S CA 0.401 58.539 58.200 -0.104 0.000 0.974 316 S CB -0.056 62.834 63.200 -0.517 0.000 0.800 316 S HN 0.243 nan 8.310 nan 0.000 0.484 317 I N 2.244 122.875 120.570 0.102 0.000 2.179 317 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 317 I C 2.182 178.380 176.117 0.136 0.000 1.088 317 I CA 0.939 62.434 61.300 0.325 0.000 1.357 317 I CB -0.366 37.787 38.000 0.255 0.000 1.051 317 I HN 0.224 nan 8.210 nan 0.000 0.409 318 N N 0.783 119.503 118.700 0.034 0.000 2.084 318 N HA -0.183 4.556 4.740 -0.002 0.000 0.190 318 N C 1.457 176.904 175.510 -0.105 0.000 1.030 318 N CA 1.485 54.524 53.050 -0.019 0.000 0.849 318 N CB -0.535 37.936 38.487 -0.027 0.000 1.012 318 N HN 0.327 nan 8.380 nan 0.000 0.423 319 D N 1.041 121.318 120.400 -0.205 0.000 2.123 319 D HA -0.091 4.548 4.640 -0.002 0.000 0.196 319 D C 1.823 177.769 176.300 -0.591 0.000 0.992 319 D CA 1.120 54.854 54.000 -0.443 0.000 0.833 319 D CB -0.326 40.060 40.800 -0.690 0.000 0.954 319 D HN 0.238 nan 8.370 nan 0.000 0.455 320 A N 0.807 123.334 122.820 -0.487 0.000 1.902 320 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 320 A C 2.435 179.951 177.584 -0.113 0.000 1.181 320 A CA 0.946 52.789 52.037 -0.323 0.000 0.623 320 A CB -0.770 18.181 19.000 -0.081 0.000 0.818 320 A HN 0.193 nan 8.150 nan 0.000 0.443 321 L N -0.860 120.362 121.223 -0.002 0.000 2.027 321 L HA -0.163 4.175 4.340 -0.002 0.000 0.206 321 L C 2.638 179.508 176.870 0.001 0.000 1.074 321 L CA 1.529 56.407 54.840 0.063 0.000 0.745 321 L CB -0.482 41.625 42.059 0.081 0.000 0.898 321 L HN 0.334 nan 8.230 nan 0.000 0.433 322 K N 0.772 121.138 120.400 -0.057 0.000 2.211 322 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 322 K C 1.694 178.253 176.600 -0.069 0.000 1.047 322 K CA 1.443 57.691 56.287 -0.065 0.000 0.935 322 K CB -0.009 32.434 32.500 -0.096 0.000 0.728 322 K HN 0.492 nan 8.250 nan 0.000 0.452 323 I N -4.181 116.326 120.570 -0.105 0.000 4.025 323 I HA 0.287 4.456 4.170 -0.002 0.000 0.336 323 I C 0.587 176.700 176.117 -0.007 0.000 1.390 323 I CA 0.233 61.491 61.300 -0.071 0.000 1.099 323 I CB 0.464 38.388 38.000 -0.127 0.000 1.049 323 I HN 0.066 nan 8.210 nan 0.000 0.394 324 G N 2.053 110.863 108.800 0.017 0.000 2.249 324 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.273 324 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.273 324 G C 0.448 175.384 174.900 0.061 0.000 1.036 324 G CA 0.820 45.954 45.100 0.056 0.000 0.824 324 G HN 0.722 nan 8.290 nan 0.000 0.504 325 Y N 0.089 120.324 120.300 -0.108 0.000 2.165 325 Y HA -0.009 4.539 4.550 -0.002 0.000 0.286 325 Y C 2.343 178.169 175.900 -0.124 0.000 1.155 325 Y CA 2.466 60.490 58.100 -0.128 0.000 1.164 325 Y CB -0.337 38.021 38.460 -0.171 0.000 0.978 325 Y HN 0.268 nan 8.280 nan 0.000 0.513 326 F N 0.689 120.582 119.950 -0.095 0.000 2.134 326 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 326 F C 2.504 178.206 175.800 -0.163 0.000 1.097 326 F CA 1.745 59.611 58.000 -0.223 0.000 1.264 326 F CB -1.030 37.944 39.000 -0.044 0.000 1.001 326 F HN 0.131 nan 8.300 nan 0.000 0.479 327 E N 1.107 121.368 120.200 0.101 0.000 2.051 327 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 327 E C 2.157 178.760 176.600 0.006 0.000 0.991 327 E CA 1.598 58.029 56.400 0.052 0.000 0.799 327 E CB -0.367 29.376 29.700 0.071 0.000 0.748 327 E HN 0.308 nan 8.360 nan 0.000 0.449 328 K N -0.230 120.152 120.400 -0.029 0.000 2.103 328 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 328 K C 2.271 178.838 176.600 -0.054 0.000 1.048 328 K CA 1.706 57.972 56.287 -0.035 0.000 0.930 328 K CB -0.257 32.228 32.500 -0.025 0.000 0.716 328 K HN 0.304 nan 8.250 nan 0.000 0.444 329 M N 0.278 119.785 119.600 -0.156 0.000 2.200 329 M HA -0.118 4.360 4.480 -0.002 0.000 0.265 329 M C 2.037 178.442 176.300 0.175 0.000 1.066 329 M CA 1.292 56.560 55.300 -0.054 0.000 1.127 329 M CB 0.059 32.495 32.600 -0.274 0.000 1.379 329 M HN 0.057 nan 8.290 nan 0.000 0.420 330 R N -0.291 120.276 120.500 0.111 0.000 2.081 330 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 330 R C 2.271 178.732 176.300 0.269 0.000 1.131 330 R CA 1.464 57.684 56.100 0.199 0.000 0.960 330 R CB -0.216 30.081 30.300 -0.004 0.000 0.856 330 R HN 0.479 nan 8.270 nan 0.000 0.436 331 Q N 0.479 120.360 119.800 0.136 0.000 2.119 331 Q HA -0.149 4.190 4.340 -0.002 0.000 0.201 331 Q C 1.833 177.871 176.000 0.064 0.000 0.972 331 Q CA 1.378 57.236 55.803 0.092 0.000 0.847 331 Q CB -0.049 28.717 28.738 0.046 0.000 0.903 331 Q HN 0.478 nan 8.270 nan 0.000 0.433 332 E N -0.410 119.822 120.200 0.053 0.000 2.110 332 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 332 E C 1.664 178.185 176.600 -0.132 0.000 0.988 332 E CA 0.938 57.306 56.400 -0.054 0.000 0.804 332 E CB -0.114 29.535 29.700 -0.084 0.000 0.745 332 E HN 0.389 nan 8.360 nan 0.000 0.458 333 Y N 0.292 120.648 120.300 0.093 0.000 2.457 333 Y HA -0.028 4.521 4.550 -0.002 0.000 0.292 333 Y C 2.005 177.893 175.900 -0.021 0.000 1.125 333 Y CA 0.512 58.676 58.100 0.107 0.000 1.254 333 Y CB 0.096 38.780 38.460 0.373 0.000 1.012 333 Y HN 0.012 nan 8.280 nan 0.000 0.555 334 I N -0.160 120.426 120.570 0.026 0.000 2.315 334 I HA -0.322 3.846 4.170 -0.002 0.000 0.248 334 I C 2.473 178.558 176.117 -0.054 0.000 1.117 334 I CA 1.313 62.523 61.300 -0.150 0.000 1.404 334 I CB -0.355 37.608 38.000 -0.062 0.000 1.071 334 I HN 0.347 nan 8.210 nan 0.000 0.419 335 N N 1.302 119.973 118.700 -0.050 0.000 2.058 335 N HA -0.216 4.523 4.740 -0.002 0.000 0.191 335 N C 1.837 177.299 175.510 -0.079 0.000 1.037 335 N CA 1.379 54.394 53.050 -0.060 0.000 0.848 335 N CB 0.089 38.529 38.487 -0.077 0.000 1.021 335 N HN 0.305 nan 8.380 nan 0.000 0.422 336 K N -0.163 120.133 120.400 -0.173 0.000 2.074 336 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 336 K C 1.976 178.495 176.600 -0.135 0.000 1.048 336 K CA 1.448 57.590 56.287 -0.242 0.000 0.926 336 K CB -0.292 31.906 32.500 -0.502 0.000 0.713 336 K HN 0.241 nan 8.250 nan 0.000 0.444 337 F N 1.245 121.167 119.950 -0.047 0.000 2.325 337 F HA -0.107 4.418 4.527 -0.002 0.000 0.299 337 F C 2.515 178.312 175.800 -0.005 0.000 1.090 337 F CA 0.800 58.803 58.000 0.004 0.000 1.392 337 F CB 0.053 38.997 39.000 -0.093 0.000 1.053 337 F HN -0.021 nan 8.300 nan 0.000 0.521 338 K N 1.082 121.561 120.400 0.131 0.000 2.026 338 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 338 K C 1.951 178.576 176.600 0.042 0.000 1.048 338 K CA 1.498 57.824 56.287 0.064 0.000 0.929 338 K CB -0.230 32.283 32.500 0.023 0.000 0.713 338 K HN 0.229 nan 8.250 nan 0.000 0.439 339 I N 0.159 120.748 120.570 0.032 0.000 2.142 339 I HA -0.259 3.910 4.170 -0.002 0.000 0.240 339 I C 2.267 178.404 176.117 0.033 0.000 1.078 339 I CA 1.143 62.451 61.300 0.014 0.000 1.343 339 I CB -0.330 37.672 38.000 0.002 0.000 1.046 339 I HN 0.160 nan 8.210 nan 0.000 0.405 340 F N 2.077 121.980 119.950 -0.078 0.000 2.098 340 F HA -0.223 4.302 4.527 -0.002 0.000 0.294 340 F C 2.917 178.643 175.800 -0.123 0.000 1.107 340 F CA 2.069 60.009 58.000 -0.099 0.000 1.234 340 F CB -0.771 38.201 39.000 -0.046 0.000 1.002 340 F HN 0.116 nan 8.300 nan 0.000 0.472 341 T N -1.815 112.704 114.554 -0.058 0.000 2.977 341 T HA -0.182 4.167 4.350 -0.002 0.000 0.271 341 T C 2.245 176.856 174.700 -0.148 0.000 1.105 341 T CA 1.233 63.207 62.100 -0.211 0.000 1.116 341 T CB -1.193 67.528 68.868 -0.246 0.000 0.878 341 T HN 0.413 nan 8.240 nan 0.000 0.509 342 S N 1.843 117.457 115.700 -0.142 0.000 2.370 342 S HA -0.102 4.366 4.470 -0.002 0.000 0.226 342 S C 2.021 176.511 174.600 -0.183 0.000 1.033 342 S CA 1.014 59.154 58.200 -0.100 0.000 1.011 342 S CB -0.933 62.214 63.200 -0.088 0.000 0.852 342 S HN 0.633 nan 8.310 nan 0.000 0.457 343 I N -0.240 120.083 120.570 -0.411 0.000 2.493 343 I HA -0.039 4.130 4.170 -0.002 0.000 0.254 343 I C 1.626 177.490 176.117 -0.421 0.000 1.160 343 I CA 1.161 62.183 61.300 -0.463 0.000 1.445 343 I CB -0.119 37.493 38.000 -0.647 0.000 1.086 343 I HN 0.287 nan 8.210 nan 0.000 0.433 344 F N 0.701 120.549 119.950 -0.170 0.000 2.367 344 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 344 F C 2.178 178.012 175.800 0.055 0.000 1.094 344 F CA 0.533 58.499 58.000 -0.057 0.000 1.409 344 F CB -0.244 38.757 39.000 0.003 0.000 1.064 344 F HN 0.106 nan 8.300 nan 0.000 0.528 345 D N 0.375 120.916 120.400 0.235 0.000 2.149 345 D HA -0.181 4.458 4.640 -0.002 0.000 0.201 345 D C 2.003 178.337 176.300 0.056 0.000 0.972 345 D CA 1.161 55.254 54.000 0.155 0.000 0.835 345 D CB -0.323 40.560 40.800 0.137 0.000 0.966 345 D HN 0.448 nan 8.370 nan 0.000 0.476 346 E N 0.913 121.118 120.200 0.009 0.000 2.046 346 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 346 E C 2.285 178.876 176.600 -0.015 0.000 0.982 346 E CA 0.411 56.798 56.400 -0.021 0.000 0.800 346 E CB -0.099 29.565 29.700 -0.060 0.000 0.756 346 E HN 0.163 nan 8.360 nan 0.000 0.449 347 L N -0.433 120.780 121.223 -0.017 0.000 2.275 347 L HA 0.018 4.357 4.340 -0.002 0.000 0.215 347 L C 1.747 178.625 176.870 0.013 0.000 1.119 347 L CA 0.934 55.772 54.840 -0.004 0.000 0.790 347 L CB -0.171 41.886 42.059 -0.004 0.000 0.919 347 L HN 0.617 nan 8.230 nan 0.000 0.443 348 G N -0.292 108.528 108.800 0.034 0.000 2.176 348 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.232 348 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.232 348 G C 0.178 175.089 174.900 0.019 0.000 0.986 348 G CA -0.421 44.690 45.100 0.019 0.000 0.643 348 G HN 0.166 nan 8.290 nan 0.000 0.522 349 L N 1.778 123.035 121.223 0.056 0.000 2.319 349 L HA 0.395 4.734 4.340 -0.002 0.000 0.280 349 L C -1.814 175.092 176.870 0.061 0.000 1.099 349 L CA -1.929 52.927 54.840 0.028 0.000 0.828 349 L CB 0.909 42.958 42.059 -0.017 0.000 1.150 349 L HN -0.055 nan 8.230 nan 0.000 0.442 350 P HA 0.299 nan 4.420 nan 0.000 0.276 350 P C -1.512 175.802 177.300 0.023 0.000 1.244 350 P CA -0.145 62.914 63.100 -0.067 0.000 0.801 350 P CB 0.725 32.390 31.700 -0.059 0.000 1.006 351 Y N -3.481 116.836 120.300 0.029 0.000 2.656 351 Y HA 0.576 5.125 4.550 -0.002 0.000 0.334 351 Y C -1.120 174.838 175.900 0.097 0.000 1.179 351 Y CA -1.217 56.910 58.100 0.045 0.000 1.050 351 Y CB -0.051 38.390 38.460 -0.032 0.000 1.308 351 Y HN 0.068 nan 8.280 nan 0.000 0.456 352 T N 2.937 117.724 114.554 0.389 0.000 2.747 352 T HA 0.641 4.990 4.350 -0.002 0.000 0.301 352 T C 0.227 175.126 174.700 0.332 0.000 0.952 352 T CA -0.042 62.240 62.100 0.304 0.000 0.983 352 T CB -0.033 69.019 68.868 0.307 0.000 0.930 352 T HN 0.924 nan 8.240 nan 0.000 0.494 353 A N 6.522 129.531 122.820 0.314 0.000 2.567 353 A HA 0.326 4.645 4.320 -0.002 0.000 0.240 353 A C -2.173 175.441 177.584 0.050 0.000 1.053 353 A CA -0.858 51.329 52.037 0.249 0.000 0.755 353 A CB -0.341 18.776 19.000 0.195 0.000 0.978 353 A HN 0.447 nan 8.150 nan 0.000 0.507 354 P HA 0.166 nan 4.420 nan 0.000 0.271 354 P C 0.177 177.533 177.300 0.094 0.000 1.216 354 P CA 0.006 63.030 63.100 -0.127 0.000 0.771 354 P CB 0.703 32.100 31.700 -0.504 0.000 0.864 355 E N 1.077 121.343 120.200 0.109 0.000 2.400 355 E HA 0.209 4.558 4.350 -0.002 0.000 0.195 355 E C 0.906 177.543 176.600 0.062 0.000 1.012 355 E CA 0.035 56.532 56.400 0.161 0.000 0.875 355 E CB 0.344 30.090 29.700 0.075 0.000 0.859 355 E HN 0.616 nan 8.360 nan 0.000 0.498 356 G N 0.497 109.266 108.800 -0.051 0.000 2.550 356 G HA2 0.394 4.353 3.960 -0.002 0.000 0.293 356 G HA3 0.394 4.353 3.960 -0.002 0.000 0.293 356 G C -0.491 174.278 174.900 -0.220 0.000 1.402 356 G CA -0.110 44.749 45.100 -0.402 0.000 0.784 356 G HN 0.115 nan 8.290 nan 0.000 0.482 357 T N -3.232 111.080 114.554 -0.403 0.000 0.541 357 T HA -0.210 4.139 4.350 -0.002 0.000 0.774 357 T C 0.310 174.840 174.700 -0.284 0.000 0.992 357 T CA 1.541 63.213 62.100 -0.714 0.000 4.077 357 T CB -1.297 67.067 68.868 -0.839 0.000 2.303 357 T HN 2.283 nan 8.240 nan 0.000 0.398 358 Y N -0.449 119.561 120.300 -0.483 0.000 2.720 358 Y HA 0.748 5.297 4.550 -0.002 0.000 0.268 358 Y C -0.015 175.743 175.900 -0.237 0.000 1.142 358 Y CA -1.596 56.358 58.100 -0.244 0.000 1.193 358 Y CB 0.029 38.187 38.460 -0.503 0.000 1.176 358 Y HN 0.494 nan 8.280 nan 0.000 0.542 359 F N 1.127 121.217 119.950 0.234 0.000 2.450 359 F HA 0.645 5.171 4.527 -0.001 0.000 0.332 359 F C -0.387 175.614 175.800 0.334 0.000 1.093 359 F CA -1.937 56.198 58.000 0.225 0.000 1.003 359 F CB 2.026 41.020 39.000 -0.011 0.000 1.151 359 F HN -0.149 nan 8.300 nan 0.000 0.474 360 V N 4.879 125.147 119.914 0.590 0.000 2.686 360 V HA 0.543 4.661 4.120 -0.002 0.000 0.306 360 V C -1.724 174.613 176.094 0.404 0.000 1.065 360 V CA -0.724 61.841 62.300 0.442 0.000 0.894 360 V CB 1.827 33.969 31.823 0.531 0.000 1.004 360 V HN 0.538 nan 8.190 nan 0.000 0.424 361 L N 7.201 128.590 121.223 0.276 0.000 2.257 361 L HA 0.595 4.934 4.340 -0.002 0.000 0.290 361 L C -0.154 176.888 176.870 0.287 0.000 1.044 361 L CA 0.176 55.171 54.840 0.259 0.000 0.810 361 L CB 1.463 43.627 42.059 0.174 0.000 1.193 361 L HN 0.512 nan 8.230 nan 0.000 0.425 362 V N 3.399 123.491 119.914 0.296 0.000 2.459 362 V HA 0.336 4.455 4.120 -0.002 0.000 0.295 362 V C -0.142 176.138 176.094 0.309 0.000 1.029 362 V CA -0.979 61.441 62.300 0.200 0.000 0.874 362 V CB 1.908 33.685 31.823 -0.076 0.000 0.985 362 V HN 0.579 nan 8.190 nan 0.000 0.438 363 D N 2.902 123.438 120.400 0.227 0.000 2.317 363 D HA 0.218 4.857 4.640 -0.002 0.000 0.252 363 D C -0.213 176.238 176.300 0.251 0.000 1.174 363 D CA -0.017 54.116 54.000 0.221 0.000 0.866 363 D CB 1.090 41.962 40.800 0.121 0.000 1.127 363 D HN 0.404 nan 8.370 nan 0.000 0.467 364 F N 1.576 121.559 119.950 0.055 0.000 2.639 364 F HA 0.003 4.529 4.527 -0.001 0.000 0.302 364 F C 2.358 178.167 175.800 0.015 0.000 1.097 364 F CA -0.178 57.858 58.000 0.061 0.000 1.294 364 F CB 0.061 39.116 39.000 0.091 0.000 1.027 364 F HN 0.334 nan 8.300 nan 0.000 0.550 365 S N -0.163 115.612 115.700 0.126 0.000 2.370 365 S HA -0.259 4.210 4.470 -0.002 0.000 0.226 365 S C 1.869 176.474 174.600 0.008 0.000 1.033 365 S CA 1.212 59.442 58.200 0.050 0.000 1.011 365 S CB -0.444 62.771 63.200 0.026 0.000 0.852 365 S HN 0.391 nan 8.310 nan 0.000 0.457 366 K N 0.976 121.370 120.400 -0.010 0.000 2.515 366 K HA 0.152 4.471 4.320 -0.002 0.000 0.196 366 K C -0.225 176.351 176.600 -0.040 0.000 1.038 366 K CA 0.187 56.457 56.287 -0.028 0.000 0.967 366 K CB -0.231 32.249 32.500 -0.033 0.000 0.780 366 K HN 0.247 nan 8.250 nan 0.000 0.483 367 V N 2.455 122.336 119.914 -0.054 0.000 2.427 367 V HA 0.021 4.140 4.120 -0.002 0.000 0.268 367 V C 0.170 176.183 176.094 -0.135 0.000 1.046 367 V CA -0.485 61.767 62.300 -0.079 0.000 0.970 367 V CB 0.831 32.609 31.823 -0.074 0.000 1.001 367 V HN 0.052 nan 8.190 nan 0.000 0.476 368 K N 6.199 126.555 120.400 -0.073 0.000 2.278 368 K HA 0.350 4.669 4.320 -0.002 0.000 0.289 368 K C -0.720 175.772 176.600 -0.181 0.000 1.080 368 K CA 0.319 56.566 56.287 -0.067 0.000 0.934 368 K CB -0.265 32.258 32.500 0.039 0.000 1.093 368 K HN 0.591 nan 8.250 nan 0.000 0.459 369 I N 6.600 126.967 120.570 -0.337 0.000 2.377 369 I HA 0.299 4.468 4.170 -0.002 0.000 0.293 369 I C -1.852 174.171 176.117 -0.157 0.000 0.987 369 I CA -2.760 58.221 61.300 -0.532 0.000 1.185 369 I CB 1.646 39.118 38.000 -0.880 0.000 1.341 369 I HN 0.501 nan 8.210 nan 0.000 0.455 370 P HA -0.076 nan 4.420 nan 0.000 0.255 370 P C 0.360 177.726 177.300 0.109 0.000 1.161 370 P CA 0.408 63.574 63.100 0.109 0.000 0.768 370 P CB 0.275 32.109 31.700 0.223 0.000 0.746 371 E N 2.149 122.395 120.200 0.078 0.000 2.393 371 E HA -0.208 4.141 4.350 -0.002 0.000 0.201 371 E C 0.716 177.384 176.600 0.113 0.000 1.025 371 E CA 1.111 57.561 56.400 0.083 0.000 0.856 371 E CB -0.024 29.707 29.700 0.052 0.000 0.771 371 E HN 0.618 nan 8.360 nan 0.000 0.526 372 D N -0.975 119.491 120.400 0.110 0.000 2.623 372 D HA -0.077 4.562 4.640 -0.002 0.000 0.252 372 D C -0.428 175.901 176.300 0.049 0.000 1.294 372 D CA -0.578 53.471 54.000 0.081 0.000 0.824 372 D CB -0.660 40.167 40.800 0.045 0.000 1.070 372 D HN 0.049 nan 8.370 nan 0.000 0.487 373 Y N 2.959 123.226 120.300 -0.054 0.000 2.511 373 Y HA 0.185 4.734 4.550 -0.002 0.000 0.332 373 Y C -1.877 173.750 175.900 -0.454 0.000 1.177 373 Y CA -1.356 56.609 58.100 -0.225 0.000 1.422 373 Y CB 0.779 39.071 38.460 -0.281 0.000 1.271 373 Y HN -0.048 nan 8.280 nan 0.000 0.550 374 P HA 0.060 nan 4.420 nan 0.000 0.274 374 P C -1.735 175.298 177.300 -0.443 0.000 1.291 374 P CA 0.592 63.380 63.100 -0.521 0.000 0.815 374 P CB -0.141 31.301 31.700 -0.429 0.000 0.897 375 Y N 3.729 124.037 120.300 0.012 0.000 2.487 375 Y HA 0.462 5.011 4.550 -0.002 0.000 0.337 375 Y C -1.572 174.250 175.900 -0.129 0.000 1.076 375 Y CA -2.757 55.294 58.100 -0.081 0.000 1.115 375 Y CB 0.498 38.931 38.460 -0.044 0.000 1.235 375 Y HN 0.293 nan 8.280 nan 0.000 0.468 376 P HA 0.016 nan 4.420 nan 0.000 0.269 376 P C 0.497 177.794 177.300 -0.005 0.000 1.215 376 P CA -0.158 62.926 63.100 -0.026 0.000 0.780 376 P CB 0.787 32.460 31.700 -0.046 0.000 0.898 377 E N 1.422 121.621 120.200 -0.001 0.000 2.204 377 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 377 E C 0.854 177.438 176.600 -0.027 0.000 0.990 377 E CA 0.996 57.391 56.400 -0.008 0.000 0.821 377 E CB 0.146 29.842 29.700 -0.006 0.000 0.750 377 E HN 0.506 nan 8.360 nan 0.000 0.477 378 E N 0.158 120.342 120.200 -0.027 0.000 2.338 378 E HA -0.136 4.213 4.350 -0.002 0.000 0.197 378 E C 1.879 178.430 176.600 -0.081 0.000 1.007 378 E CA 1.008 57.383 56.400 -0.043 0.000 0.849 378 E CB -0.170 29.520 29.700 -0.017 0.000 0.774 378 E HN 0.548 nan 8.360 nan 0.000 0.506 379 I N -2.761 117.761 120.570 -0.080 0.000 4.081 379 I HA 0.139 4.308 4.170 -0.002 0.000 0.333 379 I C 1.380 177.407 176.117 -0.150 0.000 1.413 379 I CA -0.214 61.011 61.300 -0.125 0.000 1.110 379 I CB 0.152 38.120 38.000 -0.054 0.000 1.082 379 I HN -0.103 nan 8.210 nan 0.000 0.402 380 L N 2.382 123.541 121.223 -0.107 0.000 2.217 380 L HA -0.084 4.254 4.340 -0.002 0.000 0.211 380 L C 2.607 179.406 176.870 -0.119 0.000 1.107 380 L CA 1.264 56.047 54.840 -0.096 0.000 0.783 380 L CB -0.910 41.125 42.059 -0.041 0.000 0.919 380 L HN 0.479 nan 8.230 nan 0.000 0.442 381 N N -0.106 118.513 118.700 -0.134 0.000 2.270 381 N HA -0.102 4.637 4.740 -0.002 0.000 0.181 381 N C 0.642 176.031 175.510 -0.202 0.000 1.016 381 N CA 0.747 53.710 53.050 -0.146 0.000 0.870 381 N CB -0.267 38.133 38.487 -0.144 0.000 0.979 381 N HN 0.229 nan 8.380 nan 0.000 0.431 382 K N 0.915 121.143 120.400 -0.287 0.000 2.234 382 K HA 0.190 4.509 4.320 -0.002 0.000 0.251 382 K C 0.983 177.434 176.600 -0.248 0.000 1.011 382 K CA -0.046 55.988 56.287 -0.422 0.000 0.889 382 K CB -0.043 32.019 32.500 -0.731 0.000 1.011 382 K HN 0.212 nan 8.250 nan 0.000 0.505 383 G N 0.651 109.331 108.800 -0.199 0.000 2.684 383 G HA2 -0.025 3.933 3.960 -0.002 0.000 0.255 383 G HA3 -0.025 3.933 3.960 -0.002 0.000 0.255 383 G C 0.875 175.757 174.900 -0.031 0.000 1.219 383 G CA -0.269 44.782 45.100 -0.081 0.000 0.901 383 G HN 0.532 nan 8.290 nan 0.000 0.548 384 K N -0.196 120.173 120.400 -0.052 0.000 2.020 384 K HA -0.185 4.134 4.320 -0.002 0.000 0.212 384 K C 2.394 178.964 176.600 -0.049 0.000 1.050 384 K CA 1.970 58.215 56.287 -0.070 0.000 0.929 384 K CB -0.144 32.319 32.500 -0.062 0.000 0.714 384 K HN 0.707 nan 8.250 nan 0.000 0.443 385 D N 0.427 120.808 120.400 -0.031 0.000 2.172 385 D HA -0.237 4.402 4.640 -0.002 0.000 0.196 385 D C 1.677 177.903 176.300 -0.123 0.000 0.999 385 D CA 1.497 55.444 54.000 -0.089 0.000 0.856 385 D CB -0.811 39.909 40.800 -0.134 0.000 0.934 385 D HN 0.181 nan 8.370 nan 0.000 0.453 386 F N 0.840 120.684 119.950 -0.176 0.000 2.269 386 F HA 0.012 4.539 4.527 0.001 0.000 0.301 386 F C 2.703 178.432 175.800 -0.119 0.000 1.082 386 F CA 1.073 58.977 58.000 -0.160 0.000 1.360 386 F CB -0.092 38.803 39.000 -0.176 0.000 1.041 386 F HN -0.081 nan 8.300 nan 0.000 0.512 387 R N -0.433 120.039 120.500 -0.047 0.000 2.140 387 R HA 0.049 4.388 4.340 -0.002 0.000 0.213 387 R C 2.184 178.528 176.300 0.073 0.000 1.059 387 R CA 0.932 56.892 56.100 -0.234 0.000 1.000 387 R CB -0.294 29.482 30.300 -0.873 0.000 0.910 387 R HN 0.282 nan 8.270 nan 0.000 0.455 388 I N 0.337 120.914 120.570 0.013 0.000 2.142 388 I HA -0.294 3.875 4.170 -0.002 0.000 0.240 388 I C 2.620 178.804 176.117 0.111 0.000 1.078 388 I CA 1.329 62.681 61.300 0.087 0.000 1.343 388 I CB -0.407 37.586 38.000 -0.012 0.000 1.046 388 I HN 0.148 nan 8.210 nan 0.000 0.405 389 S N -0.011 115.657 115.700 -0.054 0.000 2.383 389 S HA -0.329 4.139 4.470 -0.002 0.000 0.229 389 S C 2.149 176.755 174.600 0.010 0.000 1.030 389 S CA 1.992 60.120 58.200 -0.119 0.000 1.002 389 S CB -0.464 62.582 63.200 -0.257 0.000 0.829 389 S HN 0.585 nan 8.310 nan 0.000 0.467 390 H N -0.998 118.109 119.070 0.062 0.000 2.357 390 H HA -0.080 4.475 4.556 -0.001 0.000 0.301 390 H C 1.782 177.220 175.328 0.183 0.000 1.082 390 H CA 2.240 58.383 56.048 0.159 0.000 1.342 390 H CB -0.689 29.257 29.762 0.306 0.000 1.389 390 H HN 0.664 nan 8.280 nan 0.000 0.511 391 W N 0.519 121.857 121.300 0.064 0.000 2.355 391 W HA -0.190 4.468 4.660 -0.003 0.000 0.309 391 W C 2.062 178.449 176.519 -0.221 0.000 1.206 391 W CA 1.426 58.626 57.345 -0.242 0.000 1.284 391 W CB -0.752 28.497 29.460 -0.351 0.000 1.145 391 W HN 0.323 nan 8.180 nan 0.000 0.502 392 L N 0.952 122.062 121.223 -0.189 0.000 2.079 392 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 392 L C 2.273 178.938 176.870 -0.342 0.000 1.081 392 L CA 1.983 56.594 54.840 -0.382 0.000 0.752 392 L CB -0.798 41.242 42.059 -0.032 0.000 0.896 392 L HN 0.165 nan 8.230 nan 0.000 0.433 393 I N -0.930 119.491 120.570 -0.247 0.000 2.233 393 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 393 I C 1.968 177.948 176.117 -0.228 0.000 1.093 393 I CA 0.907 62.089 61.300 -0.196 0.000 1.380 393 I CB -0.379 37.527 38.000 -0.157 0.000 1.067 393 I HN 0.322 nan 8.210 nan 0.000 0.413 394 N N 0.479 119.002 118.700 -0.295 0.000 2.142 394 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 394 N C 1.766 177.137 175.510 -0.231 0.000 1.023 394 N CA 1.133 54.055 53.050 -0.214 0.000 0.852 394 N CB -0.135 38.273 38.487 -0.133 0.000 0.998 394 N HN 0.299 nan 8.380 nan 0.000 0.424 395 E N 0.016 119.940 120.200 -0.461 0.000 2.060 395 E HA 0.073 4.422 4.350 -0.002 0.000 0.189 395 E C 1.652 178.038 176.600 -0.356 0.000 0.974 395 E CA 0.524 56.631 56.400 -0.490 0.000 0.808 395 E CB -0.112 28.967 29.700 -1.035 0.000 0.768 395 E HN 0.207 nan 8.360 nan 0.000 0.453 396 L N -0.813 120.165 121.223 -0.409 0.000 2.590 396 L HA 0.282 4.620 4.340 -0.002 0.000 0.227 396 L C 1.202 178.004 176.870 -0.114 0.000 1.099 396 L CA 0.781 55.500 54.840 -0.203 0.000 0.872 396 L CB 0.289 42.249 42.059 -0.166 0.000 1.088 396 L HN 0.276 nan 8.230 nan 0.000 0.479 397 G N 0.098 108.818 108.800 -0.133 0.000 2.176 397 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.252 397 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.252 397 G C -0.014 174.870 174.900 -0.026 0.000 1.024 397 G CA 0.239 45.296 45.100 -0.071 0.000 0.755 397 G HN 0.109 nan 8.290 nan 0.000 0.507 398 V N 0.354 120.258 119.914 -0.016 0.000 2.417 398 V HA 0.584 4.703 4.120 -0.002 0.000 0.291 398 V C 0.516 176.630 176.094 0.034 0.000 1.024 398 V CA -0.868 61.473 62.300 0.068 0.000 0.861 398 V CB 2.022 33.951 31.823 0.177 0.000 0.985 398 V HN 0.265 nan 8.190 nan 0.000 0.436 399 V N 4.486 124.426 119.914 0.043 0.000 2.383 399 V HA 0.824 4.943 4.120 -0.002 0.000 0.275 399 V C 0.413 176.453 176.094 -0.090 0.000 1.036 399 V CA -0.131 62.155 62.300 -0.023 0.000 0.889 399 V CB 1.100 32.926 31.823 0.006 0.000 0.985 399 V HN 1.019 nan 8.190 nan 0.000 0.459 400 A N 5.991 128.664 122.820 -0.246 0.000 2.469 400 A HA 0.891 5.210 4.320 -0.002 0.000 0.299 400 A C -1.056 176.284 177.584 -0.406 0.000 1.098 400 A CA -0.668 51.059 52.037 -0.516 0.000 0.737 400 A CB 1.522 19.905 19.000 -1.027 0.000 1.312 400 A HN 0.560 nan 8.150 nan 0.000 0.414 401 I N 2.287 122.625 120.570 -0.387 0.000 2.359 401 I HA 0.349 4.518 4.170 -0.002 0.000 0.294 401 I C -2.275 173.577 176.117 -0.441 0.000 0.987 401 I CA -2.321 58.758 61.300 -0.368 0.000 1.225 401 I CB 1.486 39.365 38.000 -0.202 0.000 1.366 401 I HN 0.365 nan 8.210 nan 0.000 0.466 402 P HA 0.208 nan 4.420 nan 0.000 0.280 402 P C -2.252 174.684 177.300 -0.607 0.000 1.300 402 P CA -1.483 61.215 63.100 -0.670 0.000 0.785 402 P CB 0.712 31.713 31.700 -1.164 0.000 0.874 403 P HA -0.101 nan 4.420 nan 0.000 0.230 403 P C 1.228 178.418 177.300 -0.183 0.000 1.158 403 P CA 1.143 64.125 63.100 -0.196 0.000 0.769 403 P CB -0.507 31.270 31.700 0.128 0.000 0.807 404 T N -2.580 111.899 114.554 -0.124 0.000 3.098 404 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 404 T C 1.699 176.376 174.700 -0.039 0.000 1.145 404 T CA 0.924 63.026 62.100 0.004 0.000 1.092 404 T CB -0.686 68.176 68.868 -0.010 0.000 0.908 404 T HN 0.130 nan 8.240 nan 0.000 0.526 405 E N 1.248 121.238 120.200 -0.351 0.000 2.204 405 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 405 E C 0.666 176.982 176.600 -0.474 0.000 0.989 405 E CA 0.779 56.924 56.400 -0.425 0.000 0.824 405 E CB -0.565 28.686 29.700 -0.747 0.000 0.756 405 E HN 0.799 nan 8.360 nan 0.000 0.477 406 F N -0.220 119.600 119.950 -0.216 0.000 2.701 406 F HA 0.270 4.796 4.527 -0.002 0.000 0.295 406 F C -0.358 174.683 175.800 -1.265 0.000 1.165 406 F CA -0.611 56.851 58.000 -0.897 0.000 1.399 406 F CB 0.063 38.675 39.000 -0.647 0.000 0.996 406 F HN -0.097 nan 8.300 nan 0.000 0.513 407 Y N -0.545 119.491 120.300 -0.441 0.000 2.605 407 Y HA 0.543 5.091 4.550 -0.003 0.000 0.343 407 Y C -0.469 175.398 175.900 -0.056 0.000 1.036 407 Y CA -1.563 56.438 58.100 -0.165 0.000 1.065 407 Y CB 1.410 39.833 38.460 -0.063 0.000 1.288 407 Y HN -0.272 nan 8.280 nan 0.000 0.481 408 I N 1.833 122.435 120.570 0.053 0.000 2.365 408 I HA 0.211 4.380 4.170 -0.002 0.000 0.291 408 I C 1.100 177.192 176.117 -0.041 0.000 1.004 408 I CA -0.499 60.683 61.300 -0.197 0.000 1.311 408 I CB 1.471 39.083 38.000 -0.647 0.000 1.401 408 I HN 0.604 nan 8.210 nan 0.000 0.491 409 K N 5.123 125.491 120.400 -0.054 0.000 2.097 409 K HA -0.256 4.062 4.320 -0.002 0.000 0.214 409 K C 1.485 178.094 176.600 0.015 0.000 1.052 409 K CA 2.436 58.703 56.287 -0.033 0.000 0.932 409 K CB -0.059 32.407 32.500 -0.056 0.000 0.716 409 K HN 0.747 nan 8.250 nan 0.000 0.455 410 E N -1.592 118.637 120.200 0.049 0.000 2.338 410 E HA -0.183 4.166 4.350 -0.002 0.000 0.197 410 E C 1.096 177.872 176.600 0.293 0.000 1.007 410 E CA 1.209 57.697 56.400 0.146 0.000 0.849 410 E CB -0.244 29.558 29.700 0.170 0.000 0.774 410 E HN 0.645 nan 8.360 nan 0.000 0.506 411 H N -0.057 119.046 119.070 0.056 0.000 2.755 411 H HA 0.132 4.688 4.556 -0.001 0.000 0.273 411 H C 1.538 176.898 175.328 0.053 0.000 1.055 411 H CA 0.055 56.173 56.048 0.117 0.000 1.191 411 H CB 0.611 30.519 29.762 0.243 0.000 1.536 411 H HN 0.219 nan 8.280 nan 0.000 0.529 412 E N 2.321 122.557 120.200 0.059 0.000 2.347 412 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 412 E C 1.837 178.260 176.600 -0.296 0.000 1.008 412 E CA 0.383 56.632 56.400 -0.252 0.000 0.852 412 E CB 0.209 29.837 29.700 -0.122 0.000 0.783 412 E HN 0.285 nan 8.360 nan 0.000 0.505 413 K N 0.215 120.522 120.400 -0.154 0.000 2.209 413 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 413 K C 1.784 178.292 176.600 -0.154 0.000 1.048 413 K CA 0.852 57.059 56.287 -0.133 0.000 0.940 413 K CB -0.109 32.342 32.500 -0.082 0.000 0.729 413 K HN 0.157 nan 8.250 nan 0.000 0.451 414 A N 0.071 122.788 122.820 -0.173 0.000 2.259 414 A HA -0.016 4.303 4.320 -0.002 0.000 0.212 414 A C 1.324 178.821 177.584 -0.145 0.000 1.178 414 A CA 1.541 53.490 52.037 -0.147 0.000 0.734 414 A CB -0.285 18.659 19.000 -0.094 0.000 0.774 414 A HN 0.356 nan 8.150 nan 0.000 0.481 415 A N -0.594 122.102 122.820 -0.205 0.000 2.631 415 A HA 0.289 4.607 4.320 -0.002 0.000 0.258 415 A C 1.005 178.534 177.584 -0.093 0.000 1.027 415 A CA 0.484 52.464 52.037 -0.096 0.000 1.015 415 A CB -0.250 18.706 19.000 -0.073 0.000 1.206 415 A HN 0.559 nan 8.150 nan 0.000 0.556 416 E N 0.034 120.166 120.200 -0.114 0.000 2.463 416 E HA -0.122 4.227 4.350 -0.002 0.000 0.201 416 E C 0.725 177.302 176.600 -0.037 0.000 1.045 416 E CA 1.439 57.792 56.400 -0.078 0.000 0.872 416 E CB -0.453 29.199 29.700 -0.080 0.000 0.797 416 E HN 0.666 nan 8.360 nan 0.000 0.538 417 N N -0.053 118.642 118.700 -0.007 0.000 2.220 417 N HA 0.201 4.940 4.740 -0.002 0.000 0.195 417 N C -0.294 175.271 175.510 0.092 0.000 1.123 417 N CA -0.302 52.772 53.050 0.040 0.000 0.874 417 N CB 0.509 39.024 38.487 0.045 0.000 0.995 417 N HN 0.050 nan 8.380 nan 0.000 0.498 418 L N 1.018 122.285 121.223 0.074 0.000 2.399 418 L HA 0.495 4.833 4.340 -0.002 0.000 0.265 418 L C -0.361 176.514 176.870 0.008 0.000 1.089 418 L CA -0.530 54.378 54.840 0.113 0.000 0.802 418 L CB 1.101 43.262 42.059 0.170 0.000 1.180 418 L HN -0.085 nan 8.230 nan 0.000 0.454 419 L N 1.612 122.849 121.223 0.024 0.000 2.422 419 L HA 0.538 4.877 4.340 -0.002 0.000 0.264 419 L C -0.488 176.348 176.870 -0.056 0.000 0.984 419 L CA -0.615 54.122 54.840 -0.172 0.000 0.819 419 L CB 2.514 44.318 42.059 -0.425 0.000 1.330 419 L HN 0.559 nan 8.230 nan 0.000 0.410 420 R N 1.851 122.245 120.500 -0.177 0.000 2.294 420 R HA 0.578 4.917 4.340 -0.002 0.000 0.319 420 R C -1.762 174.459 176.300 -0.132 0.000 0.984 420 R CA -0.378 55.719 56.100 -0.005 0.000 0.861 420 R CB 0.950 31.259 30.300 0.017 0.000 1.104 420 R HN 0.356 nan 8.270 nan 0.000 0.451 421 F N 1.845 121.950 119.950 0.258 0.000 2.495 421 F HA 0.524 5.051 4.527 -0.001 0.000 0.327 421 F C 0.115 176.069 175.800 0.256 0.000 1.103 421 F CA -0.694 57.453 58.000 0.245 0.000 0.949 421 F CB 2.309 41.529 39.000 0.367 0.000 1.142 421 F HN 0.536 nan 8.300 nan 0.000 0.457 422 A N 2.058 125.051 122.820 0.290 0.000 2.287 422 A HA 0.582 4.901 4.320 -0.002 0.000 0.317 422 A C 0.135 177.642 177.584 -0.128 0.000 1.220 422 A CA -0.522 51.605 52.037 0.150 0.000 0.835 422 A CB 0.807 19.908 19.000 0.168 0.000 1.180 422 A HN 0.916 nan 8.150 nan 0.000 0.500 423 V N 0.305 120.080 119.914 -0.232 0.000 3.331 423 V HA 0.105 4.223 4.120 -0.002 0.000 0.332 423 V C 0.684 176.629 176.094 -0.249 0.000 1.341 423 V CA 0.165 62.235 62.300 -0.383 0.000 1.218 423 V CB -1.246 30.179 31.823 -0.663 0.000 1.152 423 V HN 1.052 nan 8.190 nan 0.000 0.445 424 C N 0.638 119.718 119.300 -0.366 0.000 3.506 424 C HA 0.590 5.048 4.460 -0.002 0.000 0.578 424 C C 0.454 175.330 174.990 -0.190 0.000 1.153 424 C CA -1.039 57.746 59.018 -0.389 0.000 1.248 424 C CB -2.335 24.498 27.740 -1.511 0.000 1.532 424 C HN 0.598 nan 8.230 nan 0.000 0.646 425 K N 0.844 121.209 120.400 -0.057 0.000 2.439 425 K HA 0.464 4.783 4.320 -0.002 0.000 0.260 425 K C -0.961 175.668 176.600 0.048 0.000 1.032 425 K CA -0.393 55.879 56.287 -0.027 0.000 0.882 425 K CB 1.596 33.980 32.500 -0.194 0.000 1.420 425 K HN 0.426 nan 8.250 nan 0.000 0.455 426 D N -0.102 120.321 120.400 0.039 0.000 2.344 426 D HA 0.069 4.708 4.640 -0.002 0.000 0.244 426 D C 0.318 176.597 176.300 -0.037 0.000 1.134 426 D CA -0.310 53.653 54.000 -0.061 0.000 0.930 426 D CB 0.527 41.290 40.800 -0.061 0.000 1.175 426 D HN 0.281 nan 8.370 nan 0.000 0.437 427 D N 0.761 121.102 120.400 -0.098 0.000 2.154 427 D HA -0.285 4.354 4.640 -0.002 0.000 0.190 427 D C 2.095 178.387 176.300 -0.014 0.000 1.003 427 D CA 2.397 56.353 54.000 -0.073 0.000 0.849 427 D CB -0.704 40.041 40.800 -0.091 0.000 0.942 427 D HN 0.569 nan 8.370 nan 0.000 0.446 428 A N -0.219 122.602 122.820 0.002 0.000 1.908 428 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 428 A C 2.241 179.848 177.584 0.039 0.000 1.181 428 A CA 1.612 53.657 52.037 0.015 0.000 0.627 428 A CB -1.159 17.853 19.000 0.019 0.000 0.818 428 A HN 0.377 nan 8.150 nan 0.000 0.445 429 Y N 0.336 120.616 120.300 -0.034 0.000 2.181 429 Y HA -0.155 4.394 4.550 -0.002 0.000 0.288 429 Y C 2.052 177.941 175.900 -0.019 0.000 1.146 429 Y CA 1.860 59.946 58.100 -0.023 0.000 1.164 429 Y CB -0.164 38.280 38.460 -0.027 0.000 0.982 429 Y HN 0.235 nan 8.280 nan 0.000 0.515 430 L N -0.360 120.939 121.223 0.126 0.000 2.056 430 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 430 L C 2.258 179.157 176.870 0.049 0.000 1.078 430 L CA 1.675 56.564 54.840 0.081 0.000 0.749 430 L CB -0.562 41.514 42.059 0.028 0.000 0.901 430 L HN 0.253 nan 8.230 nan 0.000 0.433 431 E N 0.032 120.233 120.200 0.002 0.000 2.153 431 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 431 E C 1.820 178.386 176.600 -0.057 0.000 0.988 431 E CA 0.875 57.260 56.400 -0.026 0.000 0.811 431 E CB -0.057 29.624 29.700 -0.033 0.000 0.746 431 E HN 0.457 nan 8.360 nan 0.000 0.466 432 N N 0.510 119.153 118.700 -0.095 0.000 2.331 432 N HA -0.068 4.671 4.740 -0.002 0.000 0.180 432 N C 1.549 176.978 175.510 -0.135 0.000 1.019 432 N CA 0.959 53.929 53.050 -0.133 0.000 0.881 432 N CB -0.055 38.314 38.487 -0.196 0.000 0.972 432 N HN 0.116 nan 8.380 nan 0.000 0.435 433 A N 0.499 123.249 122.820 -0.117 0.000 1.929 433 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 433 A C 2.444 180.026 177.584 -0.005 0.000 1.176 433 A CA 0.828 52.852 52.037 -0.023 0.000 0.628 433 A CB -0.625 18.444 19.000 0.115 0.000 0.816 433 A HN 0.076 nan 8.150 nan 0.000 0.444 434 V N 0.137 120.029 119.914 -0.036 0.000 2.407 434 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 434 V C 2.644 178.657 176.094 -0.134 0.000 1.055 434 V CA 2.156 64.364 62.300 -0.154 0.000 1.049 434 V CB -0.522 31.207 31.823 -0.156 0.000 0.662 434 V HN 0.525 nan 8.190 nan 0.000 0.455 435 E N 0.064 120.210 120.200 -0.090 0.000 2.047 435 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 435 E C 2.385 178.951 176.600 -0.057 0.000 0.987 435 E CA 1.249 57.604 56.400 -0.074 0.000 0.799 435 E CB -0.206 29.456 29.700 -0.064 0.000 0.752 435 E HN 0.425 nan 8.360 nan 0.000 0.449 436 R N 0.945 121.415 120.500 -0.049 0.000 2.105 436 R HA -0.067 4.272 4.340 -0.002 0.000 0.239 436 R C 2.283 178.582 176.300 -0.002 0.000 1.135 436 R CA 1.020 57.105 56.100 -0.025 0.000 0.967 436 R CB -0.630 29.656 30.300 -0.024 0.000 0.861 436 R HN 0.142 nan 8.270 nan 0.000 0.442 437 L N 0.411 121.626 121.223 -0.015 0.000 2.622 437 L HA -0.021 4.318 4.340 -0.002 0.000 0.233 437 L C 1.776 178.631 176.870 -0.024 0.000 1.156 437 L CA 0.829 55.668 54.840 -0.001 0.000 0.866 437 L CB -0.185 41.816 42.059 -0.096 0.000 0.980 437 L HN 0.199 nan 8.230 nan 0.000 0.448 438 K N 0.019 120.397 120.400 -0.037 0.000 2.366 438 K HA -0.038 4.281 4.320 -0.002 0.000 0.198 438 K C 1.848 178.463 176.600 0.024 0.000 1.044 438 K CA 0.673 56.941 56.287 -0.032 0.000 0.973 438 K CB 0.062 32.535 32.500 -0.044 0.000 0.767 438 K HN 0.321 nan 8.250 nan 0.000 0.475 439 L N 0.683 121.940 121.223 0.056 0.000 2.450 439 L HA -0.136 4.203 4.340 -0.002 0.000 0.224 439 L C 1.516 178.527 176.870 0.234 0.000 1.149 439 L CA 0.187 55.094 54.840 0.113 0.000 0.816 439 L CB -0.163 41.963 42.059 0.111 0.000 0.932 439 L HN 0.108 nan 8.230 nan 0.000 0.449 440 L N 0.484 121.839 121.223 0.221 0.000 2.675 440 L HA -0.121 4.218 4.340 -0.002 0.000 0.238 440 L C 2.242 179.261 176.870 0.248 0.000 1.155 440 L CA 1.258 56.292 54.840 0.324 0.000 0.881 440 L CB -0.785 41.398 42.059 0.206 0.000 1.008 440 L HN 0.332 nan 8.230 nan 0.000 0.443 441 K N -2.703 117.783 120.400 0.145 0.000 2.356 441 K HA 0.031 4.350 4.320 -0.002 0.000 0.195 441 K C 0.437 177.047 176.600 0.017 0.000 1.037 441 K CA 0.391 56.717 56.287 0.065 0.000 1.014 441 K CB 0.084 32.594 32.500 0.018 0.000 0.815 441 K HN 0.051 nan 8.250 nan 0.000 0.507 442 D N 0.555 120.936 120.400 -0.032 0.000 2.338 442 D HA -0.022 4.617 4.640 -0.002 0.000 0.239 442 D C -0.366 175.539 176.300 -0.659 0.000 1.095 442 D CA 0.571 54.365 54.000 -0.343 0.000 0.888 442 D CB 0.009 40.515 40.800 -0.490 0.000 0.899 442 D HN 0.390 nan 8.370 nan 0.000 0.525 443 Y N -0.800 119.563 120.300 0.104 0.000 2.809 443 Y HA 0.168 4.718 4.550 -0.001 0.000 0.251 443 Y C 0.559 176.475 175.900 0.027 0.000 1.136 443 Y CA -0.897 57.255 58.100 0.086 0.000 1.185 443 Y CB 0.586 39.140 38.460 0.157 0.000 1.260 443 Y HN -0.294 nan 8.280 nan 0.000 0.576 444 L N 0.000 121.288 121.223 0.108 0.000 2.949 444 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 444 L CA 0.000 54.872 54.840 0.054 0.000 0.813 444 L CB 0.000 42.077 42.059 0.030 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502