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 3f6y_1_A DATA FIRST_RESID 45 DATA SEQUENCE FWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIY 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 45 F HA 0.000 nan 4.527 nan 0.000 0.279 45 F C 0.000 175.939 175.800 0.232 0.000 0.967 45 F CA 0.000 58.069 58.000 0.116 0.000 1.383 45 F CB 0.000 39.066 39.000 0.110 0.000 1.145 46 W N 4.437 125.389 121.300 -0.581 0.000 2.830 46 W HA 0.521 5.180 4.660 -0.001 0.000 0.335 46 W C -0.837 175.484 176.519 -0.329 0.000 1.043 46 W CA -0.921 56.181 57.345 -0.406 0.000 1.239 46 W CB 1.756 30.899 29.460 -0.527 0.000 1.378 46 W HN -0.053 nan 8.180 nan 0.000 0.456 47 R N 3.874 123.979 120.500 -0.657 0.000 2.489 47 R HA -0.012 4.328 4.340 -0.001 0.000 0.287 47 R C 0.929 176.957 176.300 -0.453 0.000 1.053 47 R CA 0.825 56.608 56.100 -0.527 0.000 1.036 47 R CB 0.984 30.913 30.300 -0.617 0.000 0.966 47 R HN 0.557 nan 8.270 nan 0.000 0.432 48 Q N 1.431 121.038 119.800 -0.322 0.000 2.350 48 Q HA 0.098 4.438 4.340 -0.001 0.000 0.225 48 Q C 0.258 176.105 176.000 -0.255 0.000 0.878 48 Q CA 0.432 56.104 55.803 -0.218 0.000 0.935 48 Q CB 1.346 30.003 28.738 -0.136 0.000 1.099 48 Q HN 0.681 nan 8.270 nan 0.000 0.527 49 T N -0.985 113.343 114.554 -0.375 0.000 2.775 49 T HA 0.404 4.753 4.350 -0.001 0.000 0.320 49 T C -1.930 172.455 174.700 -0.523 0.000 1.597 49 T CA -0.660 61.230 62.100 -0.349 0.000 1.022 49 T CB 0.545 69.329 68.868 -0.140 0.000 1.485 49 T HN 0.156 nan 8.240 nan 0.000 0.494 50 W N 0.721 122.002 121.300 -0.032 0.000 2.390 50 W HA 0.533 5.193 4.660 -0.001 0.000 0.362 50 W C 1.370 177.873 176.519 -0.026 0.000 1.206 50 W CA -0.695 56.628 57.345 -0.037 0.000 1.355 50 W CB 1.034 30.474 29.460 -0.034 0.000 1.278 50 W HN 0.572 nan 8.180 nan 0.000 0.653 51 S N 0.147 116.011 115.700 0.273 0.000 2.535 51 S HA 0.190 4.659 4.470 -0.001 0.000 0.214 51 S C 0.524 175.191 174.600 0.112 0.000 0.980 51 S CA -0.118 58.165 58.200 0.139 0.000 0.907 51 S CB 0.091 63.357 63.200 0.110 0.000 0.790 51 S HN 0.556 nan 8.310 nan 0.000 0.510 52 G N 2.124 110.999 108.800 0.125 0.000 2.491 52 G HA2 0.565 4.525 3.960 -0.001 0.000 0.327 52 G HA3 0.565 4.525 3.960 -0.001 0.000 0.327 52 G C -3.158 171.778 174.900 0.060 0.000 1.189 52 G CA -1.998 43.143 45.100 0.068 0.000 0.956 52 G HN -0.031 nan 8.290 nan 0.000 0.491 53 P HA 0.114 nan 4.420 nan 0.000 0.264 53 P C 0.825 178.139 177.300 0.024 0.000 1.179 53 P CA 0.276 63.396 63.100 0.034 0.000 0.763 53 P CB 0.589 32.301 31.700 0.020 0.000 0.806 54 G N 2.222 111.052 108.800 0.051 0.000 2.683 54 G HA2 0.167 4.126 3.960 -0.001 0.000 0.260 54 G HA3 0.167 4.126 3.960 -0.001 0.000 0.260 54 G C -0.368 174.531 174.900 -0.003 0.000 1.238 54 G CA -0.342 44.783 45.100 0.042 0.000 0.934 54 G HN 0.404 nan 8.290 nan 0.000 0.534 55 T N 0.906 115.413 114.554 -0.078 0.000 2.934 55 T HA 0.205 4.555 4.350 -0.001 0.000 0.306 55 T C 0.848 175.605 174.700 0.095 0.000 1.042 55 T CA 0.343 62.346 62.100 -0.161 0.000 1.145 55 T CB 0.245 68.832 68.868 -0.468 0.000 0.982 55 T HN 0.494 nan 8.240 nan 0.000 0.544 56 T N 5.247 119.861 114.554 0.101 0.000 2.908 56 T HA 0.040 4.389 4.350 -0.001 0.000 0.301 56 T C 0.756 175.664 174.700 0.348 0.000 1.019 56 T CA -0.045 62.184 62.100 0.216 0.000 1.152 56 T CB 0.131 69.147 68.868 0.246 0.000 0.966 56 T HN 0.399 nan 8.240 nan 0.000 0.540 57 K N 2.974 123.528 120.400 0.258 0.000 2.527 57 K HA 0.036 4.356 4.320 -0.001 0.000 0.278 57 K C 0.849 177.546 176.600 0.162 0.000 0.981 57 K CA 0.165 56.553 56.287 0.169 0.000 1.009 57 K CB 0.216 32.744 32.500 0.046 0.000 0.895 57 K HN 0.564 nan 8.250 nan 0.000 0.493 58 R N 0.700 121.267 120.500 0.113 0.000 3.951 58 R HA -0.256 4.084 4.340 -0.001 0.000 0.352 58 R C 0.890 177.251 176.300 0.100 0.000 1.178 58 R CA 0.726 56.864 56.100 0.064 0.000 0.949 58 R CB -2.325 27.975 30.300 -0.001 0.000 1.452 58 R HN 0.697 nan 8.270 nan 0.000 0.540 59 F N 2.180 122.189 119.950 0.098 0.000 2.087 59 F HA -0.148 4.379 4.527 -0.001 0.000 0.299 59 F C -0.696 174.958 175.800 -0.243 0.000 1.100 59 F CA 2.103 60.099 58.000 -0.007 0.000 1.226 59 F CB -0.711 38.344 39.000 0.091 0.000 0.983 59 F HN -0.003 nan 8.300 nan 0.000 0.479 60 P HA -0.211 nan 4.420 nan 0.000 0.216 60 P C 1.488 178.224 177.300 -0.940 0.000 1.153 60 P CA 2.154 64.572 63.100 -1.136 0.000 0.848 60 P CB -0.222 31.080 31.700 -0.665 0.000 0.787 61 E N -0.815 119.091 120.200 -0.490 0.000 2.077 61 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 61 E C 1.540 177.948 176.600 -0.321 0.000 0.989 61 E CA 1.677 57.870 56.400 -0.346 0.000 0.800 61 E CB -0.475 29.108 29.700 -0.194 0.000 0.746 61 E HN 0.104 nan 8.360 nan 0.000 0.452 62 T N 0.542 114.912 114.554 -0.306 0.000 2.708 62 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 62 T C 1.943 176.456 174.700 -0.311 0.000 1.037 62 T CA 1.401 63.355 62.100 -0.243 0.000 1.146 62 T CB -0.210 68.557 68.868 -0.169 0.000 0.865 62 T HN 0.036 nan 8.240 nan 0.000 0.435 63 V N 1.326 120.919 119.914 -0.534 0.000 2.343 63 V HA -0.103 4.017 4.120 -0.001 0.000 0.247 63 V C 2.399 178.332 176.094 -0.268 0.000 1.051 63 V CA 1.273 63.296 62.300 -0.462 0.000 1.036 63 V CB -0.633 30.754 31.823 -0.726 0.000 0.654 63 V HN 0.301 nan 8.190 nan 0.000 0.451 64 L N 0.678 121.681 121.223 -0.366 0.000 2.017 64 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 64 L C 2.465 179.270 176.870 -0.108 0.000 1.073 64 L CA 2.351 57.061 54.840 -0.216 0.000 0.745 64 L CB -0.882 40.996 42.059 -0.302 0.000 0.894 64 L HN 0.234 nan 8.230 nan 0.000 0.432 65 A N -0.646 122.101 122.820 -0.121 0.000 1.933 65 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 65 A C 2.405 180.009 177.584 0.034 0.000 1.175 65 A CA 1.692 53.703 52.037 -0.044 0.000 0.628 65 A CB -0.521 18.446 19.000 -0.054 0.000 0.814 65 A HN 0.482 nan 8.150 nan 0.000 0.444 66 R N -1.292 119.231 120.500 0.038 0.000 2.096 66 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 66 R C 2.354 178.823 176.300 0.282 0.000 1.127 66 R CA 1.373 57.597 56.100 0.207 0.000 0.968 66 R CB -0.874 29.471 30.300 0.075 0.000 0.861 66 R HN 0.663 nan 8.270 nan 0.000 0.440 67 c N 0.371 119.054 118.600 0.139 0.000 2.429 67 c HA -0.061 4.509 4.570 -0.001 0.000 0.277 67 c C 2.613 176.774 174.090 0.118 0.000 1.262 67 c CA 0.640 57.042 56.329 0.121 0.000 1.733 67 c CB -0.708 41.843 42.510 0.068 0.000 2.010 67 c HN 0.283 nan 8.230 nan 0.000 0.483 68 V N 1.146 121.108 119.914 0.079 0.000 2.295 68 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 68 V C 2.617 178.757 176.094 0.076 0.000 1.049 68 V CA 2.422 64.758 62.300 0.059 0.000 1.024 68 V CB -0.817 31.024 31.823 0.029 0.000 0.648 68 V HN 0.615 nan 8.190 nan 0.000 0.447 69 K N -0.885 119.579 120.400 0.106 0.000 2.026 69 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 69 K C 2.276 178.907 176.600 0.052 0.000 1.048 69 K CA 1.980 58.321 56.287 0.090 0.000 0.929 69 K CB -0.370 32.216 32.500 0.143 0.000 0.713 69 K HN 0.518 nan 8.250 nan 0.000 0.439 70 Y N 1.488 121.754 120.300 -0.057 0.000 2.145 70 Y HA -0.242 4.308 4.550 -0.001 0.000 0.286 70 Y C 2.359 178.222 175.900 -0.060 0.000 1.145 70 Y CA 2.400 60.389 58.100 -0.184 0.000 1.148 70 Y CB -0.317 37.999 38.460 -0.240 0.000 0.981 70 Y HN 0.288 nan 8.280 nan 0.000 0.507 71 T N -2.814 111.871 114.554 0.219 0.000 3.085 71 T HA -0.057 4.292 4.350 -0.001 0.000 0.263 71 T C 1.372 176.104 174.700 0.053 0.000 1.127 71 T CA 1.211 63.395 62.100 0.139 0.000 1.103 71 T CB -0.228 68.685 68.868 0.075 0.000 0.921 71 T HN 0.484 nan 8.240 nan 0.000 0.510 72 E N 0.424 120.639 120.200 0.026 0.000 2.230 72 E HA 0.158 4.508 4.350 -0.001 0.000 0.192 72 E C 1.831 178.416 176.600 -0.026 0.000 0.987 72 E CA 0.541 56.943 56.400 0.004 0.000 0.841 72 E CB -0.045 29.657 29.700 0.004 0.000 0.783 72 E HN 0.561 nan 8.360 nan 0.000 0.481 73 I N 0.082 120.607 120.570 -0.075 0.000 2.494 73 I HA -0.094 4.076 4.170 -0.001 0.000 0.250 73 I C 1.346 177.381 176.117 -0.137 0.000 1.112 73 I CA 0.337 61.559 61.300 -0.129 0.000 1.438 73 I CB 0.141 38.014 38.000 -0.211 0.000 1.111 73 I HN 0.096 nan 8.210 nan 0.000 0.431 74 H N 4.107 123.032 119.070 -0.242 0.000 2.819 74 H HA 0.098 4.653 4.556 -0.001 0.000 0.303 74 H C -1.681 173.619 175.328 -0.045 0.000 1.058 74 H CA -1.885 54.056 56.048 -0.178 0.000 1.471 74 H CB 1.402 31.039 29.762 -0.207 0.000 1.480 74 H HN 0.017 nan 8.280 nan 0.000 0.517 75 P HA -0.075 nan 4.420 nan 0.000 0.230 75 P C 0.451 177.876 177.300 0.208 0.000 1.158 75 P CA 0.794 63.945 63.100 0.084 0.000 0.769 75 P CB 0.631 32.328 31.700 -0.005 0.000 0.807 76 E N -1.160 119.307 120.200 0.444 0.000 2.481 76 E HA 0.170 4.520 4.350 -0.001 0.000 0.198 76 E C 1.181 177.949 176.600 0.281 0.000 1.027 76 E CA 0.341 56.939 56.400 0.330 0.000 0.900 76 E CB 0.142 30.047 29.700 0.342 0.000 0.993 76 E HN 0.309 nan 8.360 nan 0.000 0.482 77 M N -0.264 119.448 119.600 0.187 0.000 2.496 77 M HA 0.237 4.717 4.480 -0.001 0.000 0.330 77 M C 1.192 177.399 176.300 -0.155 0.000 1.133 77 M CA 0.014 55.278 55.300 -0.060 0.000 0.964 77 M CB 0.137 32.701 32.600 -0.060 0.000 1.401 77 M HN -0.033 nan 8.290 nan 0.000 0.520 78 R N 0.402 120.917 120.500 0.025 0.000 2.193 78 R HA -0.112 4.227 4.340 -0.001 0.000 0.229 78 R C 1.917 178.217 176.300 0.000 0.000 1.110 78 R CA 1.206 57.320 56.100 0.022 0.000 0.988 78 R CB -0.439 29.905 30.300 0.073 0.000 0.871 78 R HN 0.589 nan 8.270 nan 0.000 0.458 79 H N -0.419 118.677 119.070 0.043 0.000 2.521 79 H HA 0.058 4.613 4.556 -0.000 0.000 0.286 79 H C 0.456 175.803 175.328 0.032 0.000 1.034 79 H CA 0.255 56.322 56.048 0.033 0.000 1.278 79 H CB -0.474 29.304 29.762 0.027 0.000 1.386 79 H HN -0.117 nan 8.280 nan 0.000 0.567 80 V N 2.998 122.669 119.914 -0.405 0.000 2.572 80 V HA -0.057 4.063 4.120 -0.001 0.000 0.291 80 V C 0.489 176.547 176.094 -0.060 0.000 1.039 80 V CA -0.019 62.141 62.300 -0.234 0.000 1.055 80 V CB 1.265 32.927 31.823 -0.268 0.000 0.969 80 V HN 0.325 nan 8.190 nan 0.000 0.482 81 D N 3.753 124.150 120.400 -0.005 0.000 2.396 81 D HA 0.159 4.799 4.640 -0.001 0.000 0.225 81 D C 0.823 177.143 176.300 0.033 0.000 1.121 81 D CA -0.293 53.720 54.000 0.021 0.000 0.853 81 D CB 1.279 42.100 40.800 0.035 0.000 1.043 81 D HN 0.604 nan 8.370 nan 0.000 0.500 82 c N 2.864 121.485 118.600 0.035 0.000 2.419 82 c HA -0.126 4.444 4.570 -0.001 0.000 0.281 82 c C 2.404 176.555 174.090 0.101 0.000 1.336 82 c CA 0.397 56.761 56.329 0.057 0.000 1.770 82 c CB -0.602 41.933 42.510 0.042 0.000 1.929 82 c HN 0.678 nan 8.230 nan 0.000 0.509 83 Q N 1.490 121.343 119.800 0.089 0.000 2.084 83 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 83 Q C 2.255 178.337 176.000 0.136 0.000 0.978 83 Q CA 2.226 58.106 55.803 0.129 0.000 0.844 83 Q CB -0.368 28.422 28.738 0.088 0.000 0.898 83 Q HN 0.612 nan 8.270 nan 0.000 0.426 84 S N -0.849 114.902 115.700 0.084 0.000 2.368 84 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 84 S C 1.928 176.565 174.600 0.063 0.000 1.030 84 S CA 1.143 59.377 58.200 0.057 0.000 0.999 84 S CB -0.391 62.833 63.200 0.040 0.000 0.844 84 S HN 0.254 nan 8.310 nan 0.000 0.459 85 V N 1.486 121.455 119.914 0.091 0.000 2.255 85 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 85 V C 1.962 178.171 176.094 0.192 0.000 1.051 85 V CA 1.760 64.127 62.300 0.112 0.000 1.018 85 V CB -0.727 31.158 31.823 0.103 0.000 0.641 85 V HN 0.732 nan 8.190 nan 0.000 0.445 86 W N 1.272 122.595 121.300 0.038 0.000 2.335 86 W HA -0.225 4.435 4.660 -0.001 0.000 0.311 86 W C 2.127 178.666 176.519 0.033 0.000 1.213 86 W CA 2.015 59.371 57.345 0.019 0.000 1.274 86 W CB -0.262 29.165 29.460 -0.054 0.000 1.148 86 W HN 0.359 nan 8.180 nan 0.000 0.498 87 D N 0.659 120.948 120.400 -0.186 0.000 2.123 87 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 87 D C 2.333 178.463 176.300 -0.284 0.000 0.992 87 D CA 2.058 55.871 54.000 -0.312 0.000 0.833 87 D CB -0.839 39.898 40.800 -0.107 0.000 0.954 87 D HN 0.215 nan 8.370 nan 0.000 0.455 88 A N 0.096 122.838 122.820 -0.130 0.000 1.930 88 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 88 A C 2.140 179.708 177.584 -0.026 0.000 1.175 88 A CA 0.705 52.699 52.037 -0.072 0.000 0.627 88 A CB -0.918 18.074 19.000 -0.013 0.000 0.815 88 A HN 0.289 nan 8.150 nan 0.000 0.443 89 F N 0.264 120.088 119.950 -0.210 0.000 2.084 89 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 89 F C 2.428 178.058 175.800 -0.284 0.000 1.111 89 F CA 1.706 59.636 58.000 -0.117 0.000 1.224 89 F CB -0.027 38.909 39.000 -0.107 0.000 0.991 89 F HN 0.192 nan 8.300 nan 0.000 0.471 90 K N 0.393 120.402 120.400 -0.651 0.000 2.063 90 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 90 K C 2.098 178.212 176.600 -0.810 0.000 1.048 90 K CA 1.575 57.223 56.287 -1.065 0.000 0.928 90 K CB -0.748 30.928 32.500 -1.373 0.000 0.713 90 K HN 0.384 nan 8.250 nan 0.000 0.442 91 G N 0.145 108.653 108.800 -0.486 0.000 2.470 91 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 91 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 91 G C 1.492 176.230 174.900 -0.270 0.000 1.121 91 G CA 0.836 45.735 45.100 -0.335 0.000 0.766 91 G HN 0.448 nan 8.290 nan 0.000 0.553 92 A N 0.720 123.413 122.820 -0.212 0.000 1.933 92 A HA 0.132 4.452 4.320 -0.001 0.000 0.218 92 A C 1.992 179.491 177.584 -0.141 0.000 1.175 92 A CA 1.724 53.620 52.037 -0.235 0.000 0.628 92 A CB -0.369 18.361 19.000 -0.448 0.000 0.814 92 A HN 0.866 nan 8.150 nan 0.000 0.444 93 F N -0.956 118.939 119.950 -0.092 0.000 2.784 93 F HA 0.428 4.954 4.527 -0.001 0.000 0.323 93 F C 0.451 176.251 175.800 0.000 0.000 1.085 93 F CA -1.225 56.773 58.000 -0.004 0.000 1.196 93 F CB -0.355 38.761 39.000 0.193 0.000 1.053 93 F HN 0.133 nan 8.300 nan 0.000 0.578 94 I N -0.242 120.021 120.570 -0.511 0.000 2.882 94 I HA 0.413 4.582 4.170 -0.001 0.000 0.286 94 I C 0.809 176.843 176.117 -0.138 0.000 1.139 94 I CA -0.216 60.901 61.300 -0.305 0.000 1.379 94 I CB 0.716 38.480 38.000 -0.392 0.000 1.410 94 I HN 0.213 nan 8.210 nan 0.000 0.594 95 S N 1.462 117.109 115.700 -0.087 0.000 3.635 95 S HA -0.201 4.268 4.470 -0.001 0.000 0.328 95 S C -0.320 174.235 174.600 -0.074 0.000 1.135 95 S CA 1.385 59.521 58.200 -0.106 0.000 0.942 95 S CB -1.800 61.317 63.200 -0.139 0.000 0.930 95 S HN 0.968 nan 8.310 nan 0.000 0.512 96 K N -0.669 119.744 120.400 0.021 0.000 2.556 96 K HA 0.543 4.862 4.320 -0.001 0.000 0.274 96 K C -0.968 175.733 176.600 0.168 0.000 0.966 96 K CA -1.206 55.148 56.287 0.113 0.000 0.865 96 K CB 0.926 33.486 32.500 0.100 0.000 1.444 96 K HN 0.091 nan 8.250 nan 0.000 0.433 97 H N 1.492 120.736 119.070 0.291 0.000 2.964 97 H HA 0.003 4.558 4.556 -0.001 0.000 0.328 97 H C -1.665 173.698 175.328 0.060 0.000 1.030 97 H CA -1.081 55.075 56.048 0.179 0.000 1.445 97 H CB 0.695 30.500 29.762 0.071 0.000 1.449 97 H HN 0.455 nan 8.280 nan 0.000 0.581 98 P HA -0.120 nan 4.420 nan 0.000 0.216 98 P C 1.161 178.381 177.300 -0.134 0.000 1.150 98 P CA 1.084 64.134 63.100 -0.083 0.000 0.837 98 P CB -0.002 31.505 31.700 -0.321 0.000 0.786 99 c N -0.473 118.005 118.600 -0.204 0.000 2.456 99 c HA 0.002 4.572 4.570 -0.001 0.000 0.279 99 c C 1.938 175.992 174.090 -0.060 0.000 1.427 99 c CA 0.521 56.744 56.329 -0.177 0.000 1.778 99 c CB -1.751 40.622 42.510 -0.228 0.000 1.842 99 c HN 0.262 nan 8.230 nan 0.000 0.531 100 D N 0.567 120.976 120.400 0.015 0.000 2.349 100 D HA 0.127 4.766 4.640 -0.001 0.000 0.224 100 D C 0.610 176.934 176.300 0.041 0.000 1.029 100 D CA 0.101 54.128 54.000 0.045 0.000 0.879 100 D CB -0.203 40.665 40.800 0.113 0.000 0.906 100 D HN 0.444 nan 8.370 nan 0.000 0.528 101 I N 1.362 121.955 120.570 0.039 0.000 2.872 101 I HA -0.058 4.111 4.170 -0.001 0.000 0.291 101 I C 0.633 176.779 176.117 0.049 0.000 1.216 101 I CA 0.691 62.017 61.300 0.043 0.000 1.424 101 I CB 0.613 38.666 38.000 0.089 0.000 1.351 101 I HN -0.046 nan 8.210 nan 0.000 0.592 102 T N 1.629 116.207 114.554 0.040 0.000 2.865 102 T HA 0.406 4.755 4.350 -0.001 0.000 0.294 102 T C 0.583 175.346 174.700 0.105 0.000 1.119 102 T CA -0.745 61.393 62.100 0.062 0.000 1.007 102 T CB 1.333 70.220 68.868 0.032 0.000 1.225 102 T HN 0.654 nan 8.240 nan 0.000 0.515 103 E N 0.259 120.531 120.200 0.120 0.000 2.160 103 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 103 E C 1.601 178.268 176.600 0.111 0.000 0.991 103 E CA 1.369 57.861 56.400 0.154 0.000 0.810 103 E CB -0.066 29.688 29.700 0.090 0.000 0.742 103 E HN 0.703 nan 8.360 nan 0.000 0.466 104 E N 0.972 121.204 120.200 0.052 0.000 2.160 104 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 104 E C 1.582 178.180 176.600 -0.004 0.000 0.991 104 E CA 1.036 57.449 56.400 0.022 0.000 0.810 104 E CB -0.071 29.635 29.700 0.009 0.000 0.742 104 E HN 0.211 nan 8.360 nan 0.000 0.466 105 D N -0.482 119.890 120.400 -0.047 0.000 2.182 105 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 105 D C 0.990 177.170 176.300 -0.200 0.000 0.986 105 D CA 1.031 54.938 54.000 -0.155 0.000 0.847 105 D CB -0.095 40.552 40.800 -0.255 0.000 0.942 105 D HN 0.337 nan 8.370 nan 0.000 0.467 106 Y N 0.417 120.729 120.300 0.020 0.000 2.490 106 Y HA 0.027 4.577 4.550 -0.001 0.000 0.281 106 Y C 2.205 178.070 175.900 -0.059 0.000 1.174 106 Y CA -0.011 58.079 58.100 -0.017 0.000 1.295 106 Y CB 0.007 38.441 38.460 -0.042 0.000 1.062 106 Y HN -0.156 nan 8.280 nan 0.000 0.522 107 Q N 1.258 121.098 119.800 0.067 0.000 2.084 107 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 107 Q C -0.801 175.204 176.000 0.009 0.000 0.978 107 Q CA 1.783 57.601 55.803 0.025 0.000 0.844 107 Q CB -1.250 27.495 28.738 0.010 0.000 0.898 107 Q HN 0.218 nan 8.270 nan 0.000 0.426 108 P HA -0.156 nan 4.420 nan 0.000 0.215 108 P C 1.225 178.525 177.300 -0.002 0.000 1.153 108 P CA 0.944 64.040 63.100 -0.006 0.000 0.853 108 P CB -0.130 31.558 31.700 -0.020 0.000 0.788 109 L N -1.599 119.630 121.223 0.011 0.000 2.046 109 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 109 L C 2.153 178.996 176.870 -0.045 0.000 1.077 109 L CA 2.042 56.876 54.840 -0.010 0.000 0.747 109 L CB -1.214 40.842 42.059 -0.006 0.000 0.896 109 L HN -0.125 nan 8.230 nan 0.000 0.432 110 M N -0.341 119.230 119.600 -0.049 0.000 2.108 110 M HA -0.270 4.210 4.480 -0.001 0.000 0.261 110 M C 2.318 178.593 176.300 -0.041 0.000 1.066 110 M CA 1.804 57.058 55.300 -0.076 0.000 1.107 110 M CB -1.237 31.321 32.600 -0.070 0.000 1.356 110 M HN 0.358 nan 8.290 nan 0.000 0.406 111 K N 0.608 120.996 120.400 -0.019 0.000 2.057 111 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 111 K C 1.970 178.576 176.600 0.009 0.000 1.049 111 K CA 1.141 57.425 56.287 -0.005 0.000 0.931 111 K CB -0.098 32.401 32.500 -0.002 0.000 0.714 111 K HN 0.292 nan 8.250 nan 0.000 0.440 112 L N -0.323 120.905 121.223 0.008 0.000 2.201 112 L HA -0.052 4.287 4.340 -0.001 0.000 0.212 112 L C 2.110 178.994 176.870 0.023 0.000 1.105 112 L CA 1.077 55.933 54.840 0.027 0.000 0.775 112 L CB -0.236 41.834 42.059 0.019 0.000 0.913 112 L HN 0.348 nan 8.230 nan 0.000 0.440 113 G N -1.065 107.725 108.800 -0.016 0.000 3.284 113 G HA2 0.021 3.981 3.960 -0.001 0.000 0.236 113 G HA3 0.021 3.981 3.960 -0.001 0.000 0.236 113 G C 0.481 175.367 174.900 -0.025 0.000 1.158 113 G CA -0.202 44.870 45.100 -0.045 0.000 0.774 113 G HN 0.100 nan 8.290 nan 0.000 0.545 114 T N 0.870 115.432 114.554 0.012 0.000 2.905 114 T HA 0.280 4.630 4.350 -0.001 0.000 0.299 114 T C -0.080 174.645 174.700 0.042 0.000 1.024 114 T CA 0.734 62.846 62.100 0.021 0.000 1.151 114 T CB 0.774 69.656 68.868 0.023 0.000 0.987 114 T HN 0.547 nan 8.240 nan 0.000 0.535 115 Q N 2.039 121.860 119.800 0.036 0.000 2.403 115 Q HA 0.354 4.694 4.340 -0.001 0.000 0.267 115 Q C -0.661 175.371 176.000 0.054 0.000 0.991 115 Q CA -0.884 54.945 55.803 0.045 0.000 0.906 115 Q CB 1.394 30.146 28.738 0.024 0.000 1.422 115 Q HN 0.721 nan 8.270 nan 0.000 0.400 116 T N -0.209 114.375 114.554 0.050 0.000 2.913 116 T HA 0.590 4.939 4.350 -0.001 0.000 0.297 116 T C 0.396 175.097 174.700 0.001 0.000 1.029 116 T CA 0.026 62.142 62.100 0.027 0.000 1.104 116 T CB 1.025 69.905 68.868 0.021 0.000 0.964 116 T HN 0.790 nan 8.240 nan 0.000 0.532 117 V N -0.926 118.942 119.914 -0.076 0.000 2.914 117 V HA 0.785 4.904 4.120 -0.001 0.000 0.314 117 V C -2.780 173.126 176.094 -0.314 0.000 1.084 117 V CA -2.739 59.376 62.300 -0.307 0.000 0.963 117 V CB 1.554 33.251 31.823 -0.209 0.000 1.025 117 V HN 0.878 nan 8.190 nan 0.000 0.432 118 P HA 0.202 nan 4.420 nan 0.000 0.277 118 P C 1.101 178.292 177.300 -0.181 0.000 1.354 118 P CA -0.051 62.902 63.100 -0.245 0.000 0.891 118 P CB 0.578 32.157 31.700 -0.203 0.000 1.058 119 c N 2.322 120.847 118.600 -0.125 0.000 2.419 119 c HA -0.087 4.482 4.570 -0.001 0.000 0.281 119 c C 1.718 175.758 174.090 -0.083 0.000 1.336 119 c CA 0.801 57.063 56.329 -0.111 0.000 1.770 119 c CB -1.663 40.797 42.510 -0.084 0.000 1.929 119 c HN 0.528 nan 8.230 nan 0.000 0.509 120 N N 1.735 120.406 118.700 -0.048 0.000 2.322 120 N HA -0.019 4.720 4.740 -0.001 0.000 0.194 120 N C 0.755 176.278 175.510 0.020 0.000 1.126 120 N CA 0.446 53.485 53.050 -0.019 0.000 0.845 120 N CB -0.647 37.834 38.487 -0.009 0.000 0.976 120 N HN 0.907 nan 8.380 nan 0.000 0.475 121 K N -0.124 120.297 120.400 0.036 0.000 2.826 121 K HA 0.334 4.653 4.320 -0.001 0.000 0.206 121 K C -0.438 176.261 176.600 0.165 0.000 1.116 121 K CA -0.472 55.880 56.287 0.108 0.000 1.045 121 K CB 0.098 32.674 32.500 0.127 0.000 0.758 121 K HN -0.041 nan 8.250 nan 0.000 0.465 122 I N 2.138 122.762 120.570 0.089 0.000 2.441 122 I HA 0.108 4.278 4.170 -0.001 0.000 0.287 122 I C -0.563 175.627 176.117 0.122 0.000 1.049 122 I CA -1.001 60.350 61.300 0.086 0.000 1.381 122 I CB 1.036 38.895 38.000 -0.235 0.000 1.409 122 I HN 0.214 nan 8.210 nan 0.000 0.523 123 L N 8.317 129.682 121.223 0.235 0.000 2.294 123 L HA 0.469 4.809 4.340 -0.001 0.000 0.283 123 L C -0.504 176.561 176.870 0.326 0.000 1.015 123 L CA -0.140 54.815 54.840 0.192 0.000 0.831 123 L CB 0.897 43.062 42.059 0.177 0.000 1.217 123 L HN 0.420 nan 8.230 nan 0.000 0.420 124 L N 3.926 125.286 121.223 0.229 0.000 2.473 124 L HA 0.100 4.440 4.340 -0.001 0.000 0.268 124 L C 0.083 177.198 176.870 0.408 0.000 1.215 124 L CA -0.182 54.890 54.840 0.387 0.000 0.823 124 L CB 0.426 42.651 42.059 0.276 0.000 1.099 124 L HN 0.672 nan 8.230 nan 0.000 0.483 125 W N 2.639 124.110 121.300 0.286 0.000 2.253 125 W HA 0.298 4.957 4.660 -0.001 0.000 0.322 125 W C 0.018 176.580 176.519 0.072 0.000 1.342 125 W CA 0.110 57.524 57.345 0.115 0.000 1.218 125 W CB 1.266 30.791 29.460 0.108 0.000 1.205 125 W HN 0.688 nan 8.180 nan 0.000 0.551 126 S N 4.350 119.804 115.700 -0.410 0.000 2.790 126 S HA 0.425 4.895 4.470 -0.001 0.000 0.292 126 S C 0.346 174.650 174.600 -0.494 0.000 1.197 126 S CA -0.916 57.099 58.200 -0.309 0.000 0.851 126 S CB 1.693 64.739 63.200 -0.255 0.000 1.217 126 S HN 0.629 nan 8.310 nan 0.000 0.526 127 R N -0.353 119.957 120.500 -0.317 0.000 2.339 127 R HA 0.258 4.598 4.340 -0.001 0.000 0.199 127 R C -0.129 175.992 176.300 -0.298 0.000 1.018 127 R CA 0.429 56.335 56.100 -0.324 0.000 1.036 127 R CB -0.316 29.841 30.300 -0.240 0.000 0.899 127 R HN 0.477 nan 8.270 nan 0.000 0.473 128 I N 1.620 122.022 120.570 -0.279 0.000 2.304 128 I HA 0.084 4.253 4.170 -0.001 0.000 0.291 128 I C 0.707 176.654 176.117 -0.284 0.000 1.018 128 I CA 0.274 61.449 61.300 -0.209 0.000 1.260 128 I CB 1.426 39.364 38.000 -0.103 0.000 1.390 128 I HN 0.064 nan 8.210 nan 0.000 0.475 129 K N 3.596 123.841 120.400 -0.258 0.000 2.629 129 K HA 0.123 4.443 4.320 -0.001 0.000 0.239 129 K C 1.750 178.257 176.600 -0.155 0.000 1.102 129 K CA 0.789 56.894 56.287 -0.303 0.000 1.019 129 K CB -0.767 31.551 32.500 -0.303 0.000 1.481 129 K HN 0.545 nan 8.250 nan 0.000 0.455 130 D N 0.513 120.849 120.400 -0.106 0.000 2.565 130 D HA -0.260 4.380 4.640 -0.001 0.000 0.189 130 D C 1.430 177.717 176.300 -0.020 0.000 1.052 130 D CA 3.771 57.739 54.000 -0.055 0.000 0.889 130 D CB -0.866 nan 40.800 nan 0.000 0.911 130 D HN 0.398 nan 8.370 nan 0.000 0.464 131 L N -6.006 115.221 121.223 0.005 0.000 4.630 131 L HA 0.686 5.025 4.340 -0.001 0.000 0.570 131 L C 1.962 178.962 176.870 0.217 0.000 0.652 131 L CA 1.538 56.428 54.840 0.083 0.000 2.305 131 L CB -1.354 nan 42.059 nan 0.000 1.688 131 L HN 2.361 nan 8.230 nan 0.000 0.484 132 A N -2.133 120.782 122.820 0.159 0.000 1.293 132 A HA 0.367 4.687 4.320 -0.001 0.000 0.211 132 A C 1.343 178.918 177.584 -0.015 0.000 0.528 132 A CA 3.258 55.480 52.037 0.308 0.000 1.104 132 A CB -1.918 nan 19.000 nan 0.000 1.467 132 A HN 3.004 nan 8.150 nan 0.000 0.722 133 H N -3.533 115.319 119.070 -0.363 0.000 5.343 133 H HA 0.886 5.441 4.556 -0.001 0.000 0.101 133 H C 1.392 176.469 175.328 -0.418 0.000 1.318 133 H CA 1.705 57.480 56.048 -0.456 0.000 0.234 133 H CB -0.725 nan 29.762 nan 0.000 1.687 133 H HN 2.102 nan 8.280 nan 0.000 0.132 134 Q N 0.745 120.205 119.800 -0.566 0.000 2.263 134 Q HA 0.544 4.883 4.340 -0.001 0.000 0.337 134 Q C -0.175 175.665 176.000 -0.266 0.000 0.906 134 Q CA -0.481 55.136 55.803 -0.309 0.000 1.124 134 Q CB -1.048 nan 28.738 nan 0.000 1.255 134 Q HN 0.669 nan 8.270 nan 0.000 0.435 135 F N 1.587 121.511 119.950 -0.043 0.000 2.659 135 F HA 0.059 4.586 4.527 -0.001 0.000 0.356 135 F C 1.561 177.340 175.800 -0.035 0.000 1.273 135 F CA 0.066 58.030 58.000 -0.060 0.000 1.243 135 F CB 0.027 38.980 39.000 -0.080 0.000 1.683 135 F HN 0.276 nan 8.300 nan 0.000 0.679 136 T N -0.471 114.141 114.554 0.097 0.000 2.708 136 T HA -0.264 4.085 4.350 -0.001 0.000 0.266 136 T C 2.027 176.767 174.700 0.067 0.000 1.037 136 T CA 1.350 63.486 62.100 0.059 0.000 1.146 136 T CB -0.109 68.773 68.868 0.023 0.000 0.865 136 T HN 0.369 nan 8.240 nan 0.000 0.435 137 Q N 0.801 120.637 119.800 0.060 0.000 2.079 137 Q HA -0.030 4.310 4.340 -0.001 0.000 0.200 137 Q C 2.234 178.265 176.000 0.052 0.000 0.974 137 Q CA 1.152 56.981 55.803 0.045 0.000 0.840 137 Q CB -0.717 28.035 28.738 0.023 0.000 0.898 137 Q HN 0.361 nan 8.270 nan 0.000 0.430 138 V N 0.866 120.813 119.914 0.055 0.000 2.332 138 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 138 V C 2.294 178.452 176.094 0.107 0.000 1.055 138 V CA 2.245 64.583 62.300 0.063 0.000 1.038 138 V CB -0.646 31.185 31.823 0.013 0.000 0.651 138 V HN 0.478 nan 8.190 nan 0.000 0.450 139 Q N -0.431 119.439 119.800 0.117 0.000 2.124 139 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 139 Q C 2.444 178.502 176.000 0.096 0.000 0.977 139 Q CA 1.624 57.493 55.803 0.110 0.000 0.850 139 Q CB -0.282 28.516 28.738 0.100 0.000 0.901 139 Q HN 0.482 nan 8.270 nan 0.000 0.429 140 R N 1.317 121.866 120.500 0.082 0.000 2.096 140 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 140 R C 0.895 177.249 176.300 0.091 0.000 1.127 140 R CA 1.745 57.890 56.100 0.075 0.000 0.968 140 R CB -0.048 30.286 30.300 0.057 0.000 0.861 140 R HN 0.158 nan 8.270 nan 0.000 0.440 141 D N -1.043 119.413 120.400 0.094 0.000 2.379 141 D HA 0.093 4.732 4.640 -0.001 0.000 0.208 141 D C -0.007 176.373 176.300 0.132 0.000 1.065 141 D CA 0.347 54.407 54.000 0.099 0.000 0.848 141 D CB 0.333 41.178 40.800 0.076 0.000 0.949 141 D HN 0.146 nan 8.370 nan 0.000 0.509 142 M N 0.128 119.820 119.600 0.153 0.000 2.508 142 M HA 0.324 4.804 4.480 -0.001 0.000 0.327 142 M C -0.756 175.707 176.300 0.271 0.000 1.160 142 M CA -0.881 54.539 55.300 0.199 0.000 0.980 142 M CB 2.056 34.760 32.600 0.173 0.000 1.693 142 M HN -0.205 nan 8.290 nan 0.000 0.452 143 F N 2.046 122.108 119.950 0.187 0.000 2.411 143 F HA 0.517 5.043 4.527 -0.000 0.000 0.352 143 F C 0.229 176.258 175.800 0.383 0.000 1.123 143 F CA -0.206 57.947 58.000 0.254 0.000 1.044 143 F CB 1.002 40.152 39.000 0.250 0.000 1.135 143 F HN 0.676 nan 8.300 nan 0.000 0.461 144 T N 3.145 117.691 114.554 -0.014 0.000 2.949 144 T HA 0.283 4.632 4.350 -0.001 0.000 0.287 144 T C 0.588 175.230 174.700 -0.097 0.000 1.034 144 T CA -0.827 61.380 62.100 0.179 0.000 1.018 144 T CB 1.565 70.522 68.868 0.149 0.000 1.135 144 T HN 0.610 nan 8.240 nan 0.000 0.532 145 L N 0.714 121.867 121.223 -0.116 0.000 2.201 145 L HA 0.124 4.463 4.340 -0.001 0.000 0.212 145 L C 2.046 178.795 176.870 -0.202 0.000 1.105 145 L CA 1.742 56.239 54.840 -0.571 0.000 0.775 145 L CB -1.245 40.499 42.059 -0.525 0.000 0.913 145 L HN 0.813 nan 8.230 nan 0.000 0.440 146 E N -0.792 119.435 120.200 0.044 0.000 2.516 146 E HA -0.103 4.246 4.350 -0.001 0.000 0.199 146 E C 1.081 177.768 176.600 0.143 0.000 1.069 146 E CA 0.685 57.184 56.400 0.166 0.000 0.876 146 E CB -0.269 29.598 29.700 0.280 0.000 0.843 146 E HN 0.464 nan 8.360 nan 0.000 0.530 147 D N 0.374 120.716 120.400 -0.097 0.000 2.349 147 D HA -0.028 4.611 4.640 -0.001 0.000 0.215 147 D C 0.588 176.940 176.300 0.087 0.000 1.016 147 D CA 0.584 54.488 54.000 -0.161 0.000 0.870 147 D CB 0.000 40.343 40.800 -0.763 0.000 0.917 147 D HN 0.246 nan 8.370 nan 0.000 0.524 148 T N -1.524 113.070 114.554 0.066 0.000 2.874 148 T HA 0.211 4.561 4.350 -0.001 0.000 0.281 148 T C 1.329 175.885 174.700 -0.240 0.000 0.994 148 T CA -0.822 61.348 62.100 0.117 0.000 1.015 148 T CB 1.820 70.721 68.868 0.054 0.000 1.028 148 T HN -0.159 nan 8.240 nan 0.000 0.523 149 L N 1.559 122.404 121.223 -0.630 0.000 1.989 149 L HA 0.004 4.344 4.340 -0.001 0.000 0.211 149 L C 2.297 178.930 176.870 -0.395 0.000 1.071 149 L CA 1.684 55.889 54.840 -1.059 0.000 0.749 149 L CB -1.117 40.498 42.059 -0.739 0.000 0.890 149 L HN 0.825 nan 8.230 nan 0.000 0.431 150 L N -0.765 120.315 121.223 -0.238 0.000 2.056 150 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 150 L C 2.550 179.400 176.870 -0.033 0.000 1.078 150 L CA 1.170 55.929 54.840 -0.134 0.000 0.749 150 L CB -1.421 40.515 42.059 -0.204 0.000 0.901 150 L HN 0.488 nan 8.230 nan 0.000 0.433 151 G N -1.086 107.684 108.800 -0.050 0.000 2.408 151 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.217 151 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.217 151 G C 1.502 176.542 174.900 0.235 0.000 1.150 151 G CA 0.523 45.694 45.100 0.117 0.000 0.776 151 G HN 0.318 nan 8.290 nan 0.000 0.542 152 Y N 1.176 121.490 120.300 0.023 0.000 2.224 152 Y HA -0.034 4.515 4.550 -0.001 0.000 0.289 152 Y C 2.575 178.515 175.900 0.067 0.000 1.146 152 Y CA 1.210 59.357 58.100 0.078 0.000 1.182 152 Y CB -0.151 38.350 38.460 0.068 0.000 0.983 152 Y HN 0.098 nan 8.280 nan 0.000 0.524 153 L N -0.723 120.548 121.223 0.079 0.000 2.079 153 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 153 L C 2.416 179.260 176.870 -0.043 0.000 1.081 153 L CA 1.470 56.312 54.840 0.003 0.000 0.752 153 L CB -0.732 41.353 42.059 0.044 0.000 0.896 153 L HN 0.356 nan 8.230 nan 0.000 0.433 154 A N -1.854 120.953 122.820 -0.022 0.000 2.252 154 A HA 0.006 4.326 4.320 -0.001 0.000 0.213 154 A C 0.491 178.317 177.584 0.404 0.000 1.188 154 A CA -0.272 51.756 52.037 -0.015 0.000 0.863 154 A CB -0.135 18.421 19.000 -0.740 0.000 0.893 154 A HN 0.237 nan 8.150 nan 0.000 0.495 155 D N 1.459 122.102 120.400 0.405 0.000 2.493 155 D HA 0.174 4.813 4.640 -0.001 0.000 0.240 155 D C -0.281 176.207 176.300 0.313 0.000 1.142 155 D CA 0.995 55.276 54.000 0.468 0.000 0.872 155 D CB 0.152 41.129 40.800 0.295 0.000 1.173 155 D HN 0.227 nan 8.370 nan 0.000 0.467 156 D N 1.611 122.207 120.400 0.325 0.000 2.981 156 D HA -0.188 4.451 4.640 -0.001 0.000 0.223 156 D C -0.494 175.945 176.300 0.233 0.000 1.151 156 D CA 0.632 54.758 54.000 0.209 0.000 0.827 156 D CB -1.284 39.590 40.800 0.123 0.000 1.101 156 D HN 0.367 nan 8.370 nan 0.000 0.426 157 L N -0.708 120.730 121.223 0.359 0.000 2.323 157 L HA 0.621 4.960 4.340 -0.001 0.000 0.265 157 L C 0.507 177.603 176.870 0.377 0.000 1.012 157 L CA -0.573 54.510 54.840 0.405 0.000 0.820 157 L CB 2.325 44.729 42.059 0.574 0.000 1.334 157 L HN -0.240 nan 8.230 nan 0.000 0.427 158 T N 0.234 114.914 114.554 0.209 0.000 2.876 158 T HA 0.661 5.010 4.350 -0.001 0.000 0.289 158 T C -1.526 173.042 174.700 -0.220 0.000 1.014 158 T CA -0.451 61.595 62.100 -0.090 0.000 0.986 158 T CB 1.400 70.212 68.868 -0.094 0.000 1.021 158 T HN 0.625 nan 8.240 nan 0.000 0.458 159 W N 1.119 122.067 121.300 -0.588 0.000 3.146 159 W HA 0.697 5.356 4.660 -0.001 0.000 0.319 159 W C -1.311 174.791 176.519 -0.694 0.000 1.258 159 W CA -1.251 55.540 57.345 -0.923 0.000 1.189 159 W CB 0.177 28.586 29.460 -1.752 0.000 1.412 159 W HN 1.012 nan 8.180 nan 0.000 0.567 160 c N 0.711 119.063 118.600 -0.413 0.000 3.275 160 c HA 0.988 5.558 4.570 -0.001 0.000 0.340 160 c C 0.274 174.468 174.090 0.174 0.000 1.366 160 c CA -0.022 56.193 56.329 -0.190 0.000 1.227 160 c CB 1.321 43.702 42.510 -0.215 0.000 1.512 160 c HN 1.619 nan 8.230 nan 0.000 0.461 161 G N -0.034 108.970 108.800 0.341 0.000 3.122 161 G HA2 0.901 4.861 3.960 -0.001 0.000 0.180 161 G HA3 0.901 4.861 3.960 -0.001 0.000 0.180 161 G C -1.063 173.957 174.900 0.200 0.000 1.279 161 G CA -0.020 45.245 45.100 0.275 0.000 0.987 161 G HN 1.332 nan 8.290 nan 0.000 0.589 162 E N -1.895 118.405 120.200 0.167 0.000 2.412 162 E HA 0.362 4.712 4.350 -0.001 0.000 0.279 162 E C -0.136 176.541 176.600 0.129 0.000 0.984 162 E CA -0.864 55.653 56.400 0.196 0.000 0.788 162 E CB 1.496 31.311 29.700 0.193 0.000 1.277 162 E HN 0.247 nan 8.360 nan 0.000 0.455 163 F N 2.147 122.044 119.950 -0.088 0.000 2.186 163 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 163 F C 1.561 177.284 175.800 -0.129 0.000 1.090 163 F CA 2.325 60.159 58.000 -0.275 0.000 1.307 163 F CB 0.181 38.748 39.000 -0.721 0.000 1.019 163 F HN 0.653 nan 8.300 nan 0.000 0.489 164 D N -0.832 119.532 120.400 -0.060 0.000 2.339 164 D HA 0.066 4.706 4.640 -0.001 0.000 0.217 164 D C 0.551 176.789 176.300 -0.103 0.000 1.050 164 D CA 0.940 54.859 54.000 -0.135 0.000 0.856 164 D CB -0.683 40.131 40.800 0.024 0.000 0.922 164 D HN 0.352 nan 8.370 nan 0.000 0.518 165 T N -3.682 110.830 114.554 -0.071 0.000 2.787 165 T HA 0.433 4.782 4.350 -0.001 0.000 0.297 165 T C 0.269 174.937 174.700 -0.053 0.000 1.221 165 T CA -0.251 61.823 62.100 -0.044 0.000 1.006 165 T CB 1.322 70.195 68.868 0.008 0.000 1.328 165 T HN -0.082 nan 8.240 nan 0.000 0.509 166 S N -0.640 115.034 115.700 -0.043 0.000 2.583 166 S HA 0.307 4.777 4.470 -0.001 0.000 0.239 166 S C 0.270 174.858 174.600 -0.021 0.000 0.966 166 S CA -0.736 57.430 58.200 -0.057 0.000 0.973 166 S CB -0.399 62.761 63.200 -0.067 0.000 0.794 166 S HN 0.565 nan 8.310 nan 0.000 0.463 167 K N 1.391 121.805 120.400 0.024 0.000 2.098 167 K HA 0.462 4.781 4.320 -0.001 0.000 0.261 167 K C -0.038 176.615 176.600 0.087 0.000 0.987 167 K CA -0.649 55.684 56.287 0.077 0.000 0.916 167 K CB 1.176 33.738 32.500 0.104 0.000 1.039 167 K HN 0.280 nan 8.250 nan 0.000 0.455 168 I N 2.033 122.673 120.570 0.116 0.000 2.529 168 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 168 I C 0.809 176.864 176.117 -0.104 0.000 1.082 168 I CA -0.317 61.003 61.300 0.032 0.000 1.406 168 I CB 0.399 38.389 38.000 -0.017 0.000 1.405 168 I HN 0.366 nan 8.210 nan 0.000 0.548 169 N N 5.782 124.422 118.700 -0.099 0.000 2.469 169 N HA 0.090 4.830 4.740 -0.001 0.000 0.239 169 N C -0.115 175.301 175.510 -0.157 0.000 1.053 169 N CA 0.064 53.096 53.050 -0.030 0.000 0.937 169 N CB 0.367 38.904 38.487 0.083 0.000 1.163 169 N HN 0.360 nan 8.380 nan 0.000 0.509 170 Y N 1.375 121.739 120.300 0.105 0.000 2.466 170 Y HA 0.151 4.701 4.550 -0.001 0.000 0.272 170 Y C 1.953 177.897 175.900 0.073 0.000 1.169 170 Y CA 0.150 58.299 58.100 0.082 0.000 1.285 170 Y CB 0.444 38.952 38.460 0.080 0.000 1.078 170 Y HN 0.550 nan 8.280 nan 0.000 0.523 171 Q N 0.023 119.937 119.800 0.190 0.000 2.061 171 Q HA 0.056 4.395 4.340 -0.001 0.000 0.195 171 Q C 0.412 176.488 176.000 0.127 0.000 0.967 171 Q CA 1.189 57.079 55.803 0.146 0.000 0.829 171 Q CB 0.320 29.132 28.738 0.123 0.000 0.900 171 Q HN 0.365 nan 8.270 nan 0.000 0.450 172 S N -1.626 114.164 115.700 0.150 0.000 2.552 172 S HA 0.537 5.006 4.470 -0.001 0.000 0.272 172 S C -1.114 173.623 174.600 0.229 0.000 1.150 172 S CA -1.104 57.201 58.200 0.174 0.000 0.849 172 S CB 1.511 64.825 63.200 0.190 0.000 1.113 172 S HN 0.217 nan 8.310 nan 0.000 0.458 173 c N 1.603 120.279 118.600 0.127 0.000 2.889 173 c HA 0.796 5.365 4.570 -0.001 0.000 0.307 173 c C -2.717 171.292 174.090 -0.136 0.000 1.251 173 c CA -1.414 54.871 56.329 -0.074 0.000 1.593 173 c CB 1.690 44.093 42.510 -0.179 0.000 2.104 173 c HN 0.772 nan 8.230 nan 0.000 0.476 174 P HA 0.072 nan 4.420 nan 0.000 0.267 174 P C -0.755 176.461 177.300 -0.141 0.000 1.205 174 P CA 0.433 63.299 63.100 -0.391 0.000 0.765 174 P CB 0.376 31.662 31.700 -0.689 0.000 0.828 175 D N 2.303 122.697 120.400 -0.010 0.000 2.308 175 D HA -0.020 4.620 4.640 -0.001 0.000 0.251 175 D C 0.765 177.113 176.300 0.079 0.000 1.127 175 D CA -0.340 53.691 54.000 0.052 0.000 0.876 175 D CB 0.571 41.419 40.800 0.081 0.000 1.176 175 D HN 0.382 nan 8.370 nan 0.000 0.446 176 W N 5.109 126.371 121.300 -0.064 0.000 2.342 176 W HA -0.190 4.469 4.660 -0.001 0.000 0.297 176 W C 2.437 178.934 176.519 -0.036 0.000 1.213 176 W CA 1.258 58.571 57.345 -0.054 0.000 1.251 176 W CB 0.173 29.609 29.460 -0.041 0.000 1.136 176 W HN 0.518 nan 8.180 nan 0.000 0.526 177 R N 0.148 120.861 120.500 0.354 0.000 2.127 177 R HA -0.064 4.275 4.340 -0.001 0.000 0.217 177 R C 1.953 178.287 176.300 0.057 0.000 1.074 177 R CA 1.513 57.762 56.100 0.247 0.000 0.991 177 R CB -0.220 30.245 30.300 0.275 0.000 0.895 177 R HN -0.030 nan 8.270 nan 0.000 0.450 178 K N -0.236 120.194 120.400 0.051 0.000 2.313 178 K HA 0.075 4.394 4.320 -0.001 0.000 0.197 178 K C 0.713 177.322 176.600 0.015 0.000 1.061 178 K CA 1.190 57.497 56.287 0.033 0.000 0.980 178 K CB 0.547 33.081 32.500 0.057 0.000 0.888 178 K HN 0.117 nan 8.250 nan 0.000 0.502 179 D N -0.937 119.463 120.400 0.001 0.000 3.105 179 D HA 0.166 4.805 4.640 -0.001 0.000 0.291 179 D C 0.028 176.269 176.300 -0.098 0.000 1.218 179 D CA 0.824 54.836 54.000 0.021 0.000 1.029 179 D CB 0.511 41.371 40.800 0.100 0.000 1.207 179 D HN 0.336 nan 8.370 nan 0.000 0.437 180 c N -0.612 117.870 118.600 -0.197 0.000 3.046 180 c HA 0.571 5.140 4.570 -0.001 0.000 0.388 180 c C 1.100 174.962 174.090 -0.380 0.000 1.041 180 c CA -0.756 55.407 56.329 -0.276 0.000 1.241 180 c CB 1.154 43.511 42.510 -0.255 0.000 1.638 180 c HN 0.066 nan 8.230 nan 0.000 0.539 181 S N 1.190 116.544 115.700 -0.577 0.000 2.496 181 S HA 0.034 4.504 4.470 -0.001 0.000 0.224 181 S C 0.520 174.883 174.600 -0.395 0.000 0.996 181 S CA 0.752 58.352 58.200 -1.000 0.000 0.927 181 S CB -0.288 62.033 63.200 -1.465 0.000 0.774 181 S HN 0.853 nan 8.310 nan 0.000 0.524 182 N N 3.675 122.237 118.700 -0.231 0.000 2.678 182 N HA 0.292 5.032 4.740 -0.001 0.000 0.231 182 N C -0.814 174.647 175.510 -0.082 0.000 1.038 182 N CA -0.229 52.776 53.050 -0.076 0.000 0.932 182 N CB 0.694 39.149 38.487 -0.054 0.000 1.176 182 N HN 0.516 nan 8.380 nan 0.000 0.511 183 N N 0.049 118.719 118.700 -0.051 0.000 2.577 183 N HA 0.556 5.295 4.740 -0.001 0.000 0.285 183 N C -2.452 173.024 175.510 -0.058 0.000 1.309 183 N CA -1.671 51.308 53.050 -0.118 0.000 0.798 183 N CB 0.912 39.278 38.487 -0.202 0.000 1.463 183 N HN -0.157 nan 8.380 nan 0.000 0.518 184 P HA -0.131 nan 4.420 nan 0.000 0.218 184 P C 1.083 178.297 177.300 -0.143 0.000 1.148 184 P CA 0.890 63.983 63.100 -0.012 0.000 0.822 184 P CB 0.222 31.802 31.700 -0.200 0.000 0.784 185 V N 0.246 119.808 119.914 -0.587 0.000 2.255 185 V HA -0.215 3.905 4.120 -0.001 0.000 0.243 185 V C 2.567 178.703 176.094 0.070 0.000 1.038 185 V CA 2.507 64.429 62.300 -0.630 0.000 1.008 185 V CB -1.690 29.739 31.823 -0.656 0.000 0.645 185 V HN 0.250 nan 8.190 nan 0.000 0.449 186 S N -0.110 115.690 115.700 0.166 0.000 2.402 186 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 186 S C 1.915 176.690 174.600 0.293 0.000 1.021 186 S CA 1.519 59.929 58.200 0.350 0.000 0.974 186 S CB -0.510 62.922 63.200 0.387 0.000 0.800 186 S HN 0.291 nan 8.310 nan 0.000 0.484 187 V N 1.205 121.250 119.914 0.218 0.000 2.548 187 V HA -0.028 4.092 4.120 -0.001 0.000 0.249 187 V C 2.027 178.190 176.094 0.115 0.000 1.055 187 V CA 1.688 64.117 62.300 0.214 0.000 1.065 187 V CB -1.066 30.914 31.823 0.262 0.000 0.681 187 V HN 0.568 nan 8.190 nan 0.000 0.462 188 F N 0.238 120.075 119.950 -0.189 0.000 2.069 188 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 188 F C 2.015 177.485 175.800 -0.551 0.000 1.113 188 F CA 1.947 59.471 58.000 -0.794 0.000 1.214 188 F CB -0.381 38.172 39.000 -0.745 0.000 0.978 188 F HN 0.170 nan 8.300 nan 0.000 0.474 189 W N 0.998 122.285 121.300 -0.022 0.000 2.402 189 W HA -0.079 4.580 4.660 -0.001 0.000 0.286 189 W C 2.419 178.823 176.519 -0.192 0.000 1.221 189 W CA 1.038 58.263 57.345 -0.200 0.000 1.257 189 W CB -0.338 29.139 29.460 0.029 0.000 1.120 189 W HN -0.089 nan 8.180 nan 0.000 0.551 190 K N -0.407 120.070 120.400 0.129 0.000 2.057 190 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 190 K C 1.865 178.455 176.600 -0.017 0.000 1.049 190 K CA 1.917 58.265 56.287 0.102 0.000 0.931 190 K CB -0.612 31.964 32.500 0.127 0.000 0.714 190 K HN 0.058 nan 8.250 nan 0.000 0.440 191 T N 0.843 115.308 114.554 -0.147 0.000 2.737 191 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 191 T C 2.042 176.583 174.700 -0.265 0.000 1.038 191 T CA 1.187 63.175 62.100 -0.187 0.000 1.144 191 T CB -0.132 68.590 68.868 -0.244 0.000 0.866 191 T HN -0.057 nan 8.240 nan 0.000 0.434 192 V N 2.198 121.813 119.914 -0.499 0.000 2.453 192 V HA -0.116 4.004 4.120 -0.001 0.000 0.247 192 V C 2.819 178.808 176.094 -0.175 0.000 1.048 192 V CA 1.828 63.849 62.300 -0.466 0.000 1.049 192 V CB -0.788 30.520 31.823 -0.859 0.000 0.672 192 V HN 0.648 nan 8.190 nan 0.000 0.457 193 S N 0.459 116.108 115.700 -0.085 0.000 2.453 193 S HA -0.208 4.262 4.470 -0.001 0.000 0.231 193 S C 2.053 176.768 174.600 0.191 0.000 1.005 193 S CA 1.250 59.535 58.200 0.142 0.000 0.949 193 S CB -0.472 62.864 63.200 0.227 0.000 0.774 193 S HN 0.568 nan 8.310 nan 0.000 0.510 194 R N 1.504 122.060 120.500 0.093 0.000 2.083 194 R HA -0.050 4.289 4.340 -0.001 0.000 0.237 194 R C 2.688 179.045 176.300 0.094 0.000 1.137 194 R CA 1.573 57.726 56.100 0.089 0.000 0.951 194 R CB -0.334 29.994 30.300 0.046 0.000 0.851 194 R HN 0.511 nan 8.270 nan 0.000 0.434 195 R N -0.676 119.868 120.500 0.073 0.000 2.096 195 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 195 R C 2.106 178.507 176.300 0.168 0.000 1.127 195 R CA 1.547 57.696 56.100 0.081 0.000 0.968 195 R CB -0.381 29.941 30.300 0.037 0.000 0.861 195 R HN 0.235 nan 8.270 nan 0.000 0.440 196 F N 0.942 120.911 119.950 0.031 0.000 2.102 196 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 196 F C 2.115 177.968 175.800 0.088 0.000 1.105 196 F CA 1.344 59.392 58.000 0.080 0.000 1.239 196 F CB -0.709 38.361 39.000 0.117 0.000 0.991 196 F HN 0.113 nan 8.300 nan 0.000 0.474 197 A N -0.151 122.757 122.820 0.148 0.000 1.933 197 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 197 A C 2.104 179.685 177.584 -0.005 0.000 1.175 197 A CA 1.760 53.816 52.037 0.031 0.000 0.628 197 A CB -0.875 18.183 19.000 0.097 0.000 0.814 197 A HN 0.527 nan 8.150 nan 0.000 0.444 198 E N -0.381 119.836 120.200 0.028 0.000 2.204 198 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 198 E C 2.039 178.631 176.600 -0.012 0.000 0.990 198 E CA 0.841 57.248 56.400 0.012 0.000 0.821 198 E CB -0.205 29.511 29.700 0.025 0.000 0.750 198 E HN 0.645 nan 8.360 nan 0.000 0.477 199 A N 1.144 123.950 122.820 -0.023 0.000 2.072 199 A HA 0.275 4.594 4.320 -0.001 0.000 0.216 199 A C 1.299 178.826 177.584 -0.095 0.000 1.156 199 A CA 0.440 52.450 52.037 -0.045 0.000 0.701 199 A CB -0.003 18.987 19.000 -0.018 0.000 0.816 199 A HN 0.221 nan 8.150 nan 0.000 0.458 200 A N -0.497 122.241 122.820 -0.137 0.000 2.425 200 A HA 0.454 4.774 4.320 -0.001 0.000 0.242 200 A C 0.513 178.040 177.584 -0.095 0.000 1.077 200 A CA 0.338 52.281 52.037 -0.156 0.000 0.781 200 A CB -0.517 18.372 19.000 -0.184 0.000 1.020 200 A HN 1.408 nan 8.150 nan 0.000 0.494 201 c N 0.072 118.620 118.600 -0.087 0.000 3.285 201 c HA 0.866 5.436 4.570 -0.001 0.000 0.320 201 c C 0.056 174.110 174.090 -0.060 0.000 1.411 201 c CA -0.084 56.207 56.329 -0.062 0.000 1.429 201 c CB 0.779 43.259 42.510 -0.050 0.000 1.812 201 c HN 1.061 nan 8.230 nan 0.000 0.454 202 D N 0.129 120.499 120.400 -0.050 0.000 3.685 202 D HA -0.205 4.435 4.640 -0.001 0.000 0.152 202 D C -0.251 176.005 176.300 -0.073 0.000 0.966 202 D CA 1.723 55.695 54.000 -0.047 0.000 1.085 202 D CB -1.345 39.437 40.800 -0.030 0.000 0.521 202 D HN 0.950 nan 8.370 nan 0.000 0.543 203 V N 1.228 121.094 119.914 -0.080 0.000 2.383 203 V HA 0.483 4.602 4.120 -0.001 0.000 0.275 203 V C 0.395 176.360 176.094 -0.215 0.000 1.036 203 V CA -0.573 61.627 62.300 -0.167 0.000 0.889 203 V CB 1.448 33.178 31.823 -0.154 0.000 0.985 203 V HN 0.315 nan 8.190 nan 0.000 0.459 204 V N 4.766 124.501 119.914 -0.298 0.000 2.581 204 V HA 0.514 4.634 4.120 -0.001 0.000 0.303 204 V C -0.503 175.295 176.094 -0.493 0.000 1.041 204 V CA -0.719 61.426 62.300 -0.258 0.000 0.907 204 V CB 1.758 33.492 31.823 -0.149 0.000 0.994 204 V HN 0.924 nan 8.190 nan 0.000 0.442 205 H N 1.287 120.187 119.070 -0.283 0.000 2.616 205 H HA 0.835 5.391 4.556 -0.001 0.000 0.353 205 H C -0.727 174.377 175.328 -0.373 0.000 1.170 205 H CA -0.535 55.210 56.048 -0.505 0.000 1.212 205 H CB 2.108 31.374 29.762 -0.827 0.000 1.653 205 H HN 0.496 nan 8.280 nan 0.000 0.537 206 V N 2.748 122.453 119.914 -0.349 0.000 2.932 206 V HA 0.381 4.501 4.120 -0.001 0.000 0.307 206 V C -1.289 174.644 176.094 -0.268 0.000 1.147 206 V CA -0.721 61.381 62.300 -0.330 0.000 0.951 206 V CB 1.908 33.363 31.823 -0.613 0.000 1.031 206 V HN 0.718 nan 8.190 nan 0.000 0.426 207 M N 6.508 126.014 119.600 -0.156 0.000 2.180 207 M HA 0.560 5.040 4.480 -0.001 0.000 0.350 207 M C -1.085 175.147 176.300 -0.114 0.000 1.125 207 M CA -0.289 54.992 55.300 -0.031 0.000 1.031 207 M CB 1.484 34.117 32.600 0.054 0.000 1.623 207 M HN 0.431 nan 8.290 nan 0.000 0.451 208 L N 1.661 122.846 121.223 -0.065 0.000 2.334 208 L HA 0.443 4.783 4.340 -0.001 0.000 0.273 208 L C -0.190 176.658 176.870 -0.037 0.000 1.013 208 L CA -0.902 53.901 54.840 -0.063 0.000 0.816 208 L CB 1.656 43.709 42.059 -0.010 0.000 1.278 208 L HN 0.534 nan 8.230 nan 0.000 0.431 209 D N 1.381 121.750 120.400 -0.051 0.000 2.393 209 D HA 0.139 4.778 4.640 -0.001 0.000 0.232 209 D C 1.074 177.340 176.300 -0.057 0.000 1.192 209 D CA -0.172 53.795 54.000 -0.054 0.000 0.882 209 D CB 1.723 42.477 40.800 -0.076 0.000 1.038 209 D HN 0.657 nan 8.370 nan 0.000 0.499 210 G N 2.318 111.069 108.800 -0.082 0.000 2.625 210 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.214 210 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.214 210 G C 1.208 176.036 174.900 -0.119 0.000 1.132 210 G CA 0.142 45.154 45.100 -0.146 0.000 0.782 210 G HN 0.461 nan 8.290 nan 0.000 0.538 211 S N -0.232 115.422 115.700 -0.075 0.000 2.535 211 S HA 0.224 4.693 4.470 -0.001 0.000 0.214 211 S C 1.150 175.725 174.600 -0.041 0.000 0.980 211 S CA -0.464 57.706 58.200 -0.051 0.000 0.907 211 S CB 0.351 63.530 63.200 -0.036 0.000 0.790 211 S HN 0.212 nan 8.310 nan 0.000 0.510 212 R N 1.924 122.397 120.500 -0.044 0.000 2.641 212 R HA 0.157 4.496 4.340 -0.001 0.000 0.269 212 R C 1.620 177.907 176.300 -0.021 0.000 1.074 212 R CA 0.237 56.313 56.100 -0.039 0.000 1.133 212 R CB 0.410 30.681 30.300 -0.048 0.000 1.029 212 R HN 0.374 nan 8.270 nan 0.000 0.488 213 S N 1.375 117.067 115.700 -0.014 0.000 2.399 213 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 213 S C 0.340 174.944 174.600 0.006 0.000 1.022 213 S CA 0.999 59.198 58.200 -0.001 0.000 0.983 213 S CB 0.130 63.334 63.200 0.006 0.000 0.803 213 S HN 0.482 nan 8.310 nan 0.000 0.480 214 K N 0.616 121.016 120.400 0.001 0.000 2.521 214 K HA 0.481 4.800 4.320 -0.001 0.000 0.248 214 K C 0.183 176.791 176.600 0.013 0.000 0.978 214 K CA -0.243 56.049 56.287 0.009 0.000 0.947 214 K CB 1.242 33.734 32.500 -0.013 0.000 1.165 214 K HN 0.163 nan 8.250 nan 0.000 0.445 215 I N 1.534 122.131 120.570 0.046 0.000 2.163 215 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 215 I C 0.821 177.024 176.117 0.143 0.000 1.085 215 I CA 1.335 62.672 61.300 0.062 0.000 1.347 215 I CB 0.018 38.054 38.000 0.060 0.000 1.044 215 I HN 0.421 nan 8.210 nan 0.000 0.408 216 F N 2.075 122.058 119.950 0.056 0.000 2.404 216 F HA 0.382 4.909 4.527 -0.001 0.000 0.354 216 F C -0.454 175.397 175.800 0.085 0.000 1.122 216 F CA -1.067 56.995 58.000 0.104 0.000 1.080 216 F CB 0.517 39.581 39.000 0.108 0.000 1.131 216 F HN -0.138 nan 8.300 nan 0.000 0.471 217 D N 5.476 125.468 120.400 -0.679 0.000 2.492 217 D HA 0.222 4.862 4.640 -0.001 0.000 0.248 217 D C 0.344 176.227 176.300 -0.696 0.000 1.101 217 D CA -0.382 53.312 54.000 -0.509 0.000 0.840 217 D CB 1.798 42.486 40.800 -0.187 0.000 1.209 217 D HN 0.659 nan 8.370 nan 0.000 0.524 218 K N 1.520 121.586 120.400 -0.557 0.000 2.360 218 K HA -0.072 4.248 4.320 -0.001 0.000 0.201 218 K C 0.541 177.081 176.600 -0.099 0.000 1.046 218 K CA 0.838 56.943 56.287 -0.304 0.000 0.945 218 K CB 0.416 32.865 32.500 -0.085 0.000 0.750 218 K HN 0.339 nan 8.250 nan 0.000 0.464 219 D N 0.335 120.711 120.400 -0.040 0.000 2.349 219 D HA -0.031 4.609 4.640 -0.001 0.000 0.215 219 D C 0.575 177.004 176.300 0.215 0.000 1.016 219 D CA 0.336 54.400 54.000 0.107 0.000 0.870 219 D CB 0.164 41.068 40.800 0.174 0.000 0.917 219 D HN 0.157 nan 8.370 nan 0.000 0.524 220 S N -0.769 114.988 115.700 0.094 0.000 2.624 220 S HA 0.113 4.582 4.470 -0.001 0.000 0.263 220 S C 1.529 176.231 174.600 0.170 0.000 1.287 220 S CA -0.344 57.923 58.200 0.112 0.000 0.990 220 S CB 1.333 64.553 63.200 0.032 0.000 0.950 220 S HN -0.053 nan 8.310 nan 0.000 0.561 221 T N 0.857 115.542 114.554 0.219 0.000 2.720 221 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 221 T C 1.244 176.110 174.700 0.276 0.000 1.037 221 T CA 1.849 64.119 62.100 0.284 0.000 1.144 221 T CB -0.647 68.465 68.868 0.407 0.000 0.864 221 T HN 0.610 nan 8.240 nan 0.000 0.444 222 F N 2.047 122.088 119.950 0.152 0.000 2.102 222 F HA 0.073 4.600 4.527 -0.001 0.000 0.298 222 F C 2.383 178.278 175.800 0.159 0.000 1.105 222 F CA 1.360 59.455 58.000 0.158 0.000 1.239 222 F CB -0.852 38.232 39.000 0.139 0.000 0.991 222 F HN 0.159 nan 8.300 nan 0.000 0.474 223 G N -1.182 107.568 108.800 -0.083 0.000 2.511 223 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 223 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 223 G C 1.597 176.465 174.900 -0.052 0.000 1.133 223 G CA 0.859 45.838 45.100 -0.201 0.000 0.792 223 G HN 0.520 nan 8.290 nan 0.000 0.539 224 S N -0.941 114.782 115.700 0.039 0.000 2.475 224 S HA 0.187 4.656 4.470 -0.001 0.000 0.224 224 S C 1.821 176.540 174.600 0.197 0.000 1.042 224 S CA 0.893 59.176 58.200 0.140 0.000 0.935 224 S CB 0.385 63.653 63.200 0.113 0.000 0.801 224 S HN 0.065 nan 8.310 nan 0.000 0.509 225 V N 1.266 121.258 119.914 0.129 0.000 2.950 225 V HA 0.201 4.321 4.120 -0.001 0.000 0.231 225 V C 2.344 178.484 176.094 0.076 0.000 1.205 225 V CA 0.630 63.009 62.300 0.130 0.000 1.239 225 V CB -0.499 31.405 31.823 0.136 0.000 1.050 225 V HN 0.292 nan 8.190 nan 0.000 0.498 226 E N 0.388 120.618 120.200 0.049 0.000 2.051 226 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 226 E C 2.184 178.718 176.600 -0.110 0.000 0.991 226 E CA 1.613 58.046 56.400 0.056 0.000 0.799 226 E CB -0.228 29.628 29.700 0.260 0.000 0.748 226 E HN 0.335 nan 8.360 nan 0.000 0.449 227 V N 1.422 121.068 119.914 -0.446 0.000 2.490 227 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 227 V C 1.611 177.474 176.094 -0.384 0.000 1.061 227 V CA 1.749 63.721 62.300 -0.547 0.000 1.064 227 V CB -0.389 30.895 31.823 -0.899 0.000 0.670 227 V HN 0.360 nan 8.190 nan 0.000 0.461 228 H N -0.290 118.723 119.070 -0.095 0.000 2.547 228 H HA 0.193 4.748 4.556 -0.001 0.000 0.266 228 H C 1.257 176.568 175.328 -0.027 0.000 0.988 228 H CA 0.618 56.636 56.048 -0.051 0.000 1.147 228 H CB 0.080 29.821 29.762 -0.035 0.000 1.365 228 H HN 0.521 nan 8.280 nan 0.000 0.589 229 N N 0.448 119.181 118.700 0.055 0.000 2.177 229 N HA 0.085 4.825 4.740 -0.001 0.000 0.218 229 N C -0.083 175.439 175.510 0.021 0.000 1.182 229 N CA -0.018 53.060 53.050 0.047 0.000 0.882 229 N CB 1.531 40.054 38.487 0.060 0.000 1.052 229 N HN 0.171 nan 8.380 nan 0.000 0.519 230 L N 1.910 123.134 121.223 0.001 0.000 2.410 230 L HA 0.118 4.458 4.340 -0.001 0.000 0.273 230 L C 0.589 177.453 176.870 -0.009 0.000 1.144 230 L CA 0.237 55.071 54.840 -0.010 0.000 0.863 230 L CB 0.519 42.568 42.059 -0.018 0.000 1.140 230 L HN -0.137 nan 8.230 nan 0.000 0.463 231 Q N 5.353 125.145 119.800 -0.014 0.000 2.331 231 Q HA 0.202 4.541 4.340 -0.001 0.000 0.257 231 Q C -1.634 174.357 176.000 -0.015 0.000 0.957 231 Q CA -1.851 53.946 55.803 -0.011 0.000 0.923 231 Q CB 1.755 30.486 28.738 -0.011 0.000 1.212 231 Q HN 0.368 nan 8.270 nan 0.000 0.443 232 P HA -0.206 nan 4.420 nan 0.000 0.225 232 P C 0.893 178.184 177.300 -0.014 0.000 1.148 232 P CA 1.090 64.182 63.100 -0.013 0.000 0.779 232 P CB 0.263 31.957 31.700 -0.009 0.000 0.780 233 E N 0.630 120.822 120.200 -0.013 0.000 2.274 233 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 233 E C 1.294 177.884 176.600 -0.016 0.000 0.996 233 E CA 1.160 57.552 56.400 -0.013 0.000 0.840 233 E CB -0.394 29.299 29.700 -0.011 0.000 0.772 233 E HN 0.322 nan 8.360 nan 0.000 0.491 234 K N 0.421 120.809 120.400 -0.021 0.000 2.367 234 K HA 0.210 4.530 4.320 -0.001 0.000 0.198 234 K C 0.445 177.025 176.600 -0.033 0.000 1.132 234 K CA 0.097 56.369 56.287 -0.026 0.000 0.941 234 K CB 1.194 33.676 32.500 -0.030 0.000 1.052 234 K HN -0.106 nan 8.250 nan 0.000 0.507 235 V N 3.146 123.039 119.914 -0.034 0.000 2.432 235 V HA 0.073 4.192 4.120 -0.001 0.000 0.275 235 V C 0.927 176.998 176.094 -0.039 0.000 1.043 235 V CA -0.022 62.252 62.300 -0.044 0.000 0.925 235 V CB 1.363 33.159 31.823 -0.045 0.000 0.985 235 V HN 0.260 nan 8.190 nan 0.000 0.466 236 Q N 2.315 122.087 119.800 -0.046 0.000 2.061 236 Q HA 0.093 4.432 4.340 -0.001 0.000 0.195 236 Q C 0.102 176.073 176.000 -0.048 0.000 0.967 236 Q CA 0.927 56.705 55.803 -0.041 0.000 0.829 236 Q CB 0.277 28.990 28.738 -0.042 0.000 0.900 236 Q HN 0.778 nan 8.270 nan 0.000 0.450 237 T N 0.435 114.943 114.554 -0.076 0.000 2.993 237 T HA 0.429 4.779 4.350 -0.001 0.000 0.312 237 T C -1.683 172.932 174.700 -0.141 0.000 1.115 237 T CA -0.673 61.370 62.100 -0.096 0.000 1.027 237 T CB 1.952 70.743 68.868 -0.128 0.000 1.116 237 T HN -0.001 nan 8.240 nan 0.000 0.464 238 L N 2.816 123.984 121.223 -0.093 0.000 2.272 238 L HA 0.630 4.969 4.340 -0.001 0.000 0.289 238 L C -0.086 176.629 176.870 -0.259 0.000 1.032 238 L CA -0.241 54.529 54.840 -0.117 0.000 0.810 238 L CB 0.923 43.030 42.059 0.080 0.000 1.205 238 L HN 0.714 nan 8.230 nan 0.000 0.422 239 E N 4.293 124.204 120.200 -0.482 0.000 2.113 239 E HA 0.672 5.022 4.350 -0.001 0.000 0.273 239 E C -1.180 175.080 176.600 -0.567 0.000 0.924 239 E CA -0.750 55.298 56.400 -0.587 0.000 0.764 239 E CB 1.318 30.625 29.700 -0.656 0.000 1.104 239 E HN 0.829 nan 8.360 nan 0.000 0.406 240 A N 5.135 127.688 122.820 -0.444 0.000 2.274 240 A HA 0.375 4.694 4.320 -0.001 0.000 0.309 240 A C -1.258 176.257 177.584 -0.114 0.000 1.226 240 A CA -0.612 51.276 52.037 -0.248 0.000 0.853 240 A CB 0.406 19.395 19.000 -0.018 0.000 1.146 240 A HN 0.609 nan 8.150 nan 0.000 0.518 241 W N 3.053 124.291 121.300 -0.104 0.000 2.291 241 W HA 0.452 5.112 4.660 -0.000 0.000 0.312 241 W C -0.774 175.680 176.519 -0.109 0.000 1.061 241 W CA -1.005 56.267 57.345 -0.121 0.000 1.296 241 W CB 1.269 30.634 29.460 -0.159 0.000 1.223 241 W HN 0.352 nan 8.180 nan 0.000 0.421 242 V N 6.333 126.315 119.914 0.115 0.000 2.368 242 V HA 0.221 4.340 4.120 -0.001 0.000 0.266 242 V C 0.517 176.627 176.094 0.026 0.000 1.045 242 V CA -0.655 61.667 62.300 0.037 0.000 0.899 242 V CB 0.439 32.264 31.823 0.003 0.000 1.006 242 V HN 0.233 nan 8.190 nan 0.000 0.470 243 I N 5.193 125.779 120.570 0.026 0.000 2.379 243 I HA 0.241 4.410 4.170 -0.001 0.000 0.290 243 I C 0.318 176.460 176.117 0.041 0.000 1.063 243 I CA -0.393 60.947 61.300 0.067 0.000 1.351 243 I CB 0.257 38.311 38.000 0.091 0.000 1.410 243 I HN 0.599 nan 8.210 nan 0.000 0.505 244 H N 3.881 122.924 119.070 -0.044 0.000 2.629 244 H HA 0.184 4.739 4.556 -0.001 0.000 0.357 244 H C 1.218 176.565 175.328 0.031 0.000 1.121 244 H CA 0.168 56.215 56.048 -0.002 0.000 1.406 244 H CB 1.276 31.060 29.762 0.036 0.000 1.456 244 H HN 0.729 nan 8.280 nan 0.000 0.579 245 G N 1.058 109.925 108.800 0.111 0.000 2.939 245 G HA2 0.424 4.383 3.960 -0.001 0.000 0.210 245 G HA3 0.424 4.383 3.960 -0.001 0.000 0.210 245 G C 0.537 175.490 174.900 0.087 0.000 1.160 245 G CA 0.520 45.663 45.100 0.071 0.000 0.770 245 G HN 0.993 nan 8.290 nan 0.000 0.543 246 G N -2.039 106.846 108.800 0.142 0.000 2.298 246 G HA2 0.459 4.419 3.960 -0.001 0.000 0.309 246 G HA3 0.459 4.419 3.960 -0.001 0.000 0.309 246 G C 0.301 175.273 174.900 0.119 0.000 1.279 246 G CA 0.824 45.992 45.100 0.113 0.000 1.042 246 G HN 1.697 nan 8.290 nan 0.000 0.480 247 R N -1.955 118.589 120.500 0.074 0.000 3.390 247 R HA 0.526 4.866 4.340 -0.001 0.000 0.280 247 R C 1.349 177.681 176.300 0.054 0.000 1.126 247 R CA 2.780 58.918 56.100 0.062 0.000 0.757 247 R CB -2.753 nan 30.300 nan 0.000 1.296 247 R HN 3.414 nan 8.270 nan 0.000 0.431 248 E N -2.819 117.401 120.200 0.033 0.000 3.229 248 E HA 0.135 4.485 4.350 -0.001 0.000 0.354 248 E C 0.918 177.496 176.600 -0.036 0.000 1.487 248 E CA 2.306 58.698 56.400 -0.014 0.000 1.617 248 E CB -2.140 nan 29.700 nan 0.000 1.768 248 E HN 2.567 nan 8.360 nan 0.000 0.497 249 D N 0.493 120.793 120.400 -0.167 0.000 2.493 249 D HA 0.788 5.427 4.640 -0.001 0.000 0.235 249 D C 0.637 176.874 176.300 -0.106 0.000 1.117 249 D CA 1.288 55.053 54.000 -0.392 0.000 0.930 249 D CB -0.113 nan 40.800 nan 0.000 1.010 249 D HN 1.439 nan 8.370 nan 0.000 0.514 250 S N 0.172 115.965 115.700 0.155 0.000 2.423 250 S HA 0.753 5.222 4.470 -0.001 0.000 0.244 250 S C 1.756 176.506 174.600 0.250 0.000 1.267 250 S CA 0.427 58.743 58.200 0.194 0.000 0.988 250 S CB -0.169 nan 63.200 nan 0.000 0.978 250 S HN 1.316 nan 8.310 nan 0.000 0.506 251 R N 0.634 121.268 120.500 0.224 0.000 2.817 251 R HA 0.256 4.595 4.340 -0.001 0.000 0.264 251 R C -0.056 176.419 176.300 0.291 0.000 1.009 251 R CA 0.418 56.636 56.100 0.197 0.000 1.133 251 R CB -0.916 nan 30.300 nan 0.000 1.013 251 R HN 0.761 nan 8.270 nan 0.000 0.453 252 D N 1.424 121.949 120.400 0.209 0.000 2.359 252 D HA 0.064 4.703 4.640 -0.001 0.000 0.250 252 D C 0.837 177.225 176.300 0.148 0.000 1.264 252 D CA -0.067 54.055 54.000 0.204 0.000 0.911 252 D CB 0.193 41.080 40.800 0.145 0.000 1.056 252 D HN 0.485 nan 8.370 nan 0.000 0.499 253 L N 2.684 123.992 121.223 0.143 0.000 2.478 253 L HA -0.053 4.287 4.340 -0.001 0.000 0.223 253 L C 2.060 178.970 176.870 0.067 0.000 1.140 253 L CA 0.075 54.944 54.840 0.048 0.000 0.842 253 L CB -0.045 41.957 42.059 -0.095 0.000 0.953 253 L HN 0.499 nan 8.230 nan 0.000 0.452 254 c N -0.201 118.453 118.600 0.091 0.000 2.491 254 c HA -0.042 4.527 4.570 -0.001 0.000 0.277 254 c C 2.305 176.461 174.090 0.109 0.000 1.455 254 c CA 0.215 56.609 56.329 0.107 0.000 1.758 254 c CB -0.696 41.871 42.510 0.095 0.000 1.745 254 c HN 0.523 nan 8.230 nan 0.000 0.558 255 Q N 0.350 120.203 119.800 0.089 0.000 2.282 255 Q HA 0.124 4.464 4.340 -0.001 0.000 0.206 255 Q C 0.134 176.173 176.000 0.064 0.000 0.878 255 Q CA 0.209 56.057 55.803 0.075 0.000 0.944 255 Q CB -0.211 28.568 28.738 0.069 0.000 1.100 255 Q HN 0.703 nan 8.270 nan 0.000 0.509 256 D N 1.280 121.720 120.400 0.066 0.000 2.472 256 D HA -0.041 4.598 4.640 -0.001 0.000 0.237 256 D C -1.506 174.830 176.300 0.058 0.000 1.141 256 D CA -1.170 52.865 54.000 0.058 0.000 0.875 256 D CB 1.274 42.108 40.800 0.057 0.000 1.192 256 D HN -0.119 nan 8.370 nan 0.000 0.450 257 P HA -0.176 nan 4.420 nan 0.000 0.217 257 P C 1.134 178.475 177.300 0.067 0.000 1.148 257 P CA 1.612 64.742 63.100 0.050 0.000 0.828 257 P CB -0.087 31.641 31.700 0.046 0.000 0.783 258 T N -3.786 110.828 114.554 0.100 0.000 2.951 258 T HA -0.046 4.304 4.350 -0.001 0.000 0.268 258 T C 1.734 176.531 174.700 0.161 0.000 1.073 258 T CA 0.683 62.892 62.100 0.181 0.000 1.134 258 T CB -0.855 68.147 68.868 0.223 0.000 0.884 258 T HN -0.103 nan 8.240 nan 0.000 0.479 259 I N 1.241 121.867 120.570 0.093 0.000 2.439 259 I HA 0.002 4.172 4.170 -0.001 0.000 0.251 259 I C 2.366 178.421 176.117 -0.103 0.000 1.139 259 I CA 0.983 62.298 61.300 0.025 0.000 1.438 259 I CB -0.806 37.267 38.000 0.121 0.000 1.085 259 I HN 0.215 nan 8.210 nan 0.000 0.427 260 K N 0.837 121.212 120.400 -0.041 0.000 2.097 260 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 260 K C 1.878 178.395 176.600 -0.138 0.000 1.049 260 K CA 0.997 57.238 56.287 -0.076 0.000 0.933 260 K CB -0.452 32.038 32.500 -0.017 0.000 0.717 260 K HN 0.448 nan 8.250 nan 0.000 0.442 261 E N 0.708 120.855 120.200 -0.088 0.000 2.077 261 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 261 E C 1.938 178.357 176.600 -0.302 0.000 0.989 261 E CA 0.693 57.044 56.400 -0.081 0.000 0.800 261 E CB -0.011 29.749 29.700 0.100 0.000 0.746 261 E HN 0.083 nan 8.360 nan 0.000 0.452 262 L N 1.721 122.587 121.223 -0.595 0.000 2.046 262 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 262 L C 2.240 178.574 176.870 -0.894 0.000 1.077 262 L CA 2.270 56.484 54.840 -1.045 0.000 0.747 262 L CB -0.645 40.688 42.059 -1.209 0.000 0.896 262 L HN 0.203 nan 8.230 nan 0.000 0.432 263 E N -1.191 118.449 120.200 -0.933 0.000 2.085 263 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 263 E C 2.257 178.596 176.600 -0.436 0.000 0.994 263 E CA 1.431 57.289 56.400 -0.904 0.000 0.801 263 E CB -0.254 29.132 29.700 -0.524 0.000 0.743 263 E HN 0.579 nan 8.360 nan 0.000 0.453 264 S N -0.161 115.357 115.700 -0.303 0.000 2.368 264 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 264 S C 1.969 176.473 174.600 -0.159 0.000 1.030 264 S CA 1.294 59.391 58.200 -0.173 0.000 0.999 264 S CB -0.313 62.820 63.200 -0.112 0.000 0.844 264 S HN 0.362 nan 8.310 nan 0.000 0.459 265 I N 1.314 121.761 120.570 -0.207 0.000 2.179 265 I HA -0.162 4.007 4.170 -0.001 0.000 0.242 265 I C 2.171 178.196 176.117 -0.154 0.000 1.088 265 I CA 0.948 62.159 61.300 -0.149 0.000 1.357 265 I CB -0.306 37.574 38.000 -0.199 0.000 1.051 265 I HN 0.336 nan 8.210 nan 0.000 0.409 266 I N 0.283 120.712 120.570 -0.235 0.000 2.252 266 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 266 I C 2.682 178.748 176.117 -0.085 0.000 1.102 266 I CA 1.451 62.657 61.300 -0.155 0.000 1.385 266 I CB -1.123 36.782 38.000 -0.158 0.000 1.064 266 I HN 0.164 nan 8.210 nan 0.000 0.414 267 S N 0.801 116.443 115.700 -0.097 0.000 2.370 267 S HA -0.199 4.270 4.470 -0.001 0.000 0.226 267 S C 1.873 176.451 174.600 -0.037 0.000 1.033 267 S CA 1.344 59.514 58.200 -0.049 0.000 1.011 267 S CB -0.196 62.972 63.200 -0.053 0.000 0.852 267 S HN 0.438 nan 8.310 nan 0.000 0.457 268 K N 0.625 120.999 120.400 -0.044 0.000 2.365 268 K HA 0.069 4.388 4.320 -0.001 0.000 0.199 268 K C 1.774 178.365 176.600 -0.016 0.000 1.045 268 K CA 0.593 56.865 56.287 -0.025 0.000 0.962 268 K CB -0.021 32.467 32.500 -0.021 0.000 0.759 268 K HN 0.226 nan 8.250 nan 0.000 0.469 269 R N 0.601 121.089 120.500 -0.020 0.000 2.310 269 R HA 0.083 4.422 4.340 -0.001 0.000 0.202 269 R C -0.290 176.003 176.300 -0.012 0.000 0.933 269 R CA 0.099 56.192 56.100 -0.011 0.000 1.054 269 R CB -0.243 30.049 30.300 -0.014 0.000 0.985 269 R HN 0.282 nan 8.270 nan 0.000 0.489 270 N N 0.542 119.235 118.700 -0.012 0.000 2.735 270 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 270 N C -1.087 174.418 175.510 -0.008 0.000 1.083 270 N CA 0.417 53.462 53.050 -0.009 0.000 0.703 270 N CB -0.924 37.558 38.487 -0.007 0.000 1.005 270 N HN 0.245 nan 8.380 nan 0.000 0.550 271 I N 0.378 120.944 120.570 -0.006 0.000 2.603 271 I HA 0.204 4.373 4.170 -0.001 0.000 0.300 271 I C 0.533 176.661 176.117 0.018 0.000 1.017 271 I CA -0.794 60.505 61.300 -0.002 0.000 1.098 271 I CB 1.711 39.707 38.000 -0.006 0.000 1.279 271 I HN 0.052 nan 8.210 nan 0.000 0.437 272 Q N 3.314 123.124 119.800 0.016 0.000 2.354 272 Q HA 0.343 4.683 4.340 -0.001 0.000 0.244 272 Q C -1.264 174.791 176.000 0.091 0.000 0.969 272 Q CA -0.088 55.736 55.803 0.036 0.000 0.885 272 Q CB 1.425 30.162 28.738 -0.002 0.000 1.241 272 Q HN 0.378 nan 8.270 nan 0.000 0.461 273 F N 0.663 120.573 119.950 -0.067 0.000 2.520 273 F HA 0.501 5.027 4.527 -0.001 0.000 0.322 273 F C -0.725 175.037 175.800 -0.064 0.000 1.103 273 F CA -0.603 57.350 58.000 -0.077 0.000 0.926 273 F CB 1.961 40.915 39.000 -0.076 0.000 1.154 273 F HN 0.410 nan 8.300 nan 0.000 0.453 274 S N 5.326 120.483 115.700 -0.905 0.000 2.547 274 S HA 0.679 5.149 4.470 -0.001 0.000 0.281 274 S C -1.615 172.385 174.600 -1.000 0.000 1.118 274 S CA -0.485 57.301 58.200 -0.690 0.000 0.947 274 S CB 1.030 64.018 63.200 -0.354 0.000 1.053 274 S HN 0.934 nan 8.310 nan 0.000 0.482 275 c N 4.904 123.145 118.600 -0.598 0.000 2.498 275 c HA 0.789 5.358 4.570 -0.001 0.000 0.316 275 c C -1.170 172.868 174.090 -0.087 0.000 1.209 275 c CA -0.427 55.701 56.329 -0.335 0.000 1.518 275 c CB 0.461 42.887 42.510 -0.140 0.000 2.147 275 c HN 1.001 nan 8.230 nan 0.000 0.483 276 K N 4.231 124.646 120.400 0.026 0.000 2.427 276 K HA 0.411 4.731 4.320 -0.001 0.000 0.252 276 K C -0.907 175.706 176.600 0.023 0.000 0.931 276 K CA -0.523 55.800 56.287 0.061 0.000 0.793 276 K CB 1.535 34.117 32.500 0.136 0.000 1.211 276 K HN 0.673 nan 8.250 nan 0.000 0.426 277 N N 2.877 121.537 118.700 -0.066 0.000 2.458 277 N HA 0.252 4.992 4.740 -0.001 0.000 0.270 277 N C -0.634 174.631 175.510 -0.408 0.000 1.102 277 N CA 0.101 53.004 53.050 -0.245 0.000 0.967 277 N CB 0.972 39.157 38.487 -0.503 0.000 1.078 277 N HN 0.383 nan 8.380 nan 0.000 0.471 278 I N 3.503 123.885 120.570 -0.313 0.000 2.382 278 I HA 0.242 4.412 4.170 -0.001 0.000 0.285 278 I C -0.433 175.557 176.117 -0.211 0.000 1.007 278 I CA -0.635 60.506 61.300 -0.265 0.000 1.142 278 I CB 0.432 38.271 38.000 -0.268 0.000 1.289 278 I HN 0.331 nan 8.210 nan 0.000 0.453 279 Y N 0.000 120.248 120.300 -0.087 0.000 2.660 279 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 279 Y CA 0.000 58.015 58.100 -0.142 0.000 1.940 279 Y CB 0.000 38.314 38.460 -0.243 0.000 1.050 279 Y HN 0.000 nan 8.280 nan 0.000 0.758