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 2o2y_1_A DATA FIRST_RESID 15 DATA SEQUENCE DICFIAGIGD TNGYGWGIAK ELSKRNVKII FGIWPPVYNI FMKNYKNGKF DATA SEQUENCE DNDMIIDKDK KMNILDMLPF DASFDTANDI DEETKNNKRY NMLQNYTIED DATA SEQUENCE VANLIHQKYG KINMLVHSLA NAKEVQKDLL NTSRKGYLDA LSKSSYSLIS DATA SEQUENCE LCKYFVNIMK PQSSIISLTY HASQKVVPGY GGGMSSAKAA LESDTRVLAY DATA SEQUENCE HLGRNYNIRI NTISAGPLKS RAATAINXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXYT FIDYAIEYSE KYAPLRQKLL STDIGSVASF DATA SEQUENCE LLSRESRAIT GQTIYVDNGL NIMFLPDDIY R 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.288 176.300 -0.019 0.000 2.045 15 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 15 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 16 I N 0.878 121.439 120.570 -0.014 0.000 2.436 16 I HA 0.463 4.497 4.170 -0.227 0.000 0.289 16 I C -0.106 176.014 176.117 0.005 0.000 1.010 16 I CA -0.934 60.348 61.300 -0.030 0.000 1.098 16 I CB 2.290 40.264 38.000 -0.044 0.000 1.266 16 I HN 0.277 nan 8.210 nan 0.000 0.434 17 C N 6.943 126.244 119.300 0.002 0.000 2.379 17 C HA 0.547 4.871 4.460 -0.227 0.000 0.323 17 C C -0.448 174.600 174.990 0.097 0.000 1.262 17 C CA -0.572 58.467 59.018 0.035 0.000 1.581 17 C CB 0.704 28.444 27.740 -0.001 0.000 2.221 17 C HN 0.647 nan 8.230 nan 0.000 0.497 18 F N 7.335 127.254 119.950 -0.050 0.000 2.391 18 F HA 0.645 5.051 4.527 -0.202 0.000 0.359 18 F C -0.249 175.481 175.800 -0.115 0.000 1.122 18 F CA -1.204 56.752 58.000 -0.074 0.000 1.120 18 F CB 0.496 39.457 39.000 -0.065 0.000 1.142 18 F HN 0.477 nan 8.300 nan 0.000 0.483 19 I N 6.814 127.100 120.570 -0.473 0.000 2.330 19 I HA 0.385 4.419 4.170 -0.227 0.000 0.286 19 I C -0.135 175.506 176.117 -0.793 0.000 1.025 19 I CA -0.689 60.325 61.300 -0.477 0.000 1.197 19 I CB 1.000 38.901 38.000 -0.166 0.000 1.358 19 I HN 0.727 nan 8.210 nan 0.000 0.467 20 A N 4.846 127.140 122.820 -0.877 0.000 2.252 20 A HA 0.696 4.880 4.320 -0.227 0.000 0.309 20 A C 0.796 178.181 177.584 -0.332 0.000 1.285 20 A CA 0.077 51.699 52.037 -0.691 0.000 0.900 20 A CB 0.379 18.988 19.000 -0.651 0.000 1.157 20 A HN 1.076 nan 8.150 nan 0.000 0.536 21 G N 2.080 110.758 108.800 -0.203 0.000 2.247 21 G HA2 -0.095 3.729 3.960 -0.227 0.000 0.111 21 G HA3 -0.095 3.729 3.960 -0.227 0.000 0.111 21 G C -0.350 174.433 174.900 -0.195 0.000 1.045 21 G CA -0.321 44.672 45.100 -0.178 0.000 0.715 21 G HN 0.684 nan 8.290 nan 0.000 0.485 22 I N 0.923 121.340 120.570 -0.255 0.000 2.336 22 I HA 0.555 4.589 4.170 -0.227 0.000 0.292 22 I C 1.380 177.318 176.117 -0.298 0.000 0.991 22 I CA 0.384 61.477 61.300 -0.347 0.000 1.227 22 I CB 1.715 39.299 38.000 -0.693 0.000 1.366 22 I HN 0.153 nan 8.210 nan 0.000 0.466 23 G N 4.103 112.801 108.800 -0.171 0.000 2.727 23 G HA2 0.205 4.029 3.960 -0.227 0.000 0.207 23 G HA3 0.205 4.029 3.960 -0.227 0.000 0.207 23 G C -0.284 174.694 174.900 0.130 0.000 1.060 23 G CA 0.216 45.299 45.100 -0.029 0.000 0.814 23 G HN 0.689 nan 8.290 nan 0.000 0.576 24 D N -2.185 118.231 120.400 0.027 0.000 3.145 24 D HA 0.245 4.749 4.640 -0.227 0.000 0.345 24 D C 0.520 176.563 176.300 -0.428 0.000 1.391 24 D CA 0.353 54.293 54.000 -0.099 0.000 0.930 24 D CB 0.022 40.772 40.800 -0.084 0.000 1.451 24 D HN -0.033 nan 8.370 nan 0.000 0.555 25 T N -3.184 110.910 114.554 -0.766 0.000 3.145 25 T HA 0.239 4.453 4.350 -0.227 0.000 0.255 25 T C 0.025 174.425 174.700 -0.500 0.000 1.039 25 T CA -0.217 61.199 62.100 -1.140 0.000 0.928 25 T CB -0.573 67.282 68.868 -1.689 0.000 1.029 25 T HN 0.315 nan 8.240 nan 0.000 0.554 26 N N 0.945 119.483 118.700 -0.270 0.000 2.236 26 N HA 0.237 4.841 4.740 -0.227 0.000 0.196 26 N C 0.891 176.321 175.510 -0.134 0.000 1.114 26 N CA 0.059 53.014 53.050 -0.158 0.000 0.859 26 N CB 1.011 39.421 38.487 -0.127 0.000 0.982 26 N HN 0.611 nan 8.380 nan 0.000 0.493 27 G N -0.842 107.895 108.800 -0.105 0.000 2.753 27 G HA2 0.286 4.110 3.960 -0.227 0.000 0.285 27 G HA3 0.286 4.110 3.960 -0.227 0.000 0.285 27 G C 0.038 174.885 174.900 -0.087 0.000 1.344 27 G CA -0.292 44.724 45.100 -0.140 0.000 1.050 27 G HN -0.044 nan 8.290 nan 0.000 0.532 28 Y N 0.521 120.824 120.300 0.005 0.000 2.314 28 Y HA 0.041 4.455 4.550 -0.228 0.000 0.293 28 Y C 2.874 178.765 175.900 -0.015 0.000 1.129 28 Y CA 1.055 59.158 58.100 0.005 0.000 1.201 28 Y CB -0.508 37.948 38.460 -0.007 0.000 0.999 28 Y HN 0.505 nan 8.280 nan 0.000 0.541 29 G N -0.492 108.366 108.800 0.096 0.000 2.442 29 G HA2 -0.283 3.541 3.960 -0.227 0.000 0.219 29 G HA3 -0.283 3.541 3.960 -0.227 0.000 0.219 29 G C 1.682 176.563 174.900 -0.033 0.000 1.141 29 G CA 0.680 45.763 45.100 -0.028 0.000 0.763 29 G HN 0.551 nan 8.290 nan 0.000 0.554 30 W N 1.720 122.924 121.300 -0.160 0.000 2.381 30 W HA -0.041 4.484 4.660 -0.226 0.000 0.301 30 W C 2.344 178.847 176.519 -0.027 0.000 1.205 30 W CA 1.244 58.505 57.345 -0.141 0.000 1.285 30 W CB -0.329 29.046 29.460 -0.141 0.000 1.133 30 W HN 0.241 nan 8.180 nan 0.000 0.521 31 G N 1.094 109.971 108.800 0.129 0.000 2.442 31 G HA2 -0.278 3.546 3.960 -0.227 0.000 0.219 31 G HA3 -0.278 3.546 3.960 -0.227 0.000 0.219 31 G C 1.496 176.394 174.900 -0.004 0.000 1.141 31 G CA 1.239 46.386 45.100 0.077 0.000 0.763 31 G HN 0.281 nan 8.290 nan 0.000 0.554 32 I N 1.294 121.862 120.570 -0.004 0.000 2.202 32 I HA -0.097 3.937 4.170 -0.227 0.000 0.242 32 I C 3.289 179.359 176.117 -0.079 0.000 1.091 32 I CA 0.871 62.151 61.300 -0.033 0.000 1.368 32 I CB -0.260 37.722 38.000 -0.030 0.000 1.058 32 I HN 0.223 nan 8.210 nan 0.000 0.410 33 A N 0.876 123.616 122.820 -0.133 0.000 1.884 33 A HA -0.344 3.840 4.320 -0.227 0.000 0.219 33 A C 2.346 179.806 177.584 -0.207 0.000 1.197 33 A CA 2.480 54.428 52.037 -0.148 0.000 0.637 33 A CB -0.742 18.126 19.000 -0.220 0.000 0.827 33 A HN 0.345 nan 8.150 nan 0.000 0.450 34 K N -0.883 119.325 120.400 -0.321 0.000 2.009 34 K HA -0.198 3.986 4.320 -0.227 0.000 0.210 34 K C 2.083 178.621 176.600 -0.103 0.000 1.049 34 K CA 1.763 57.906 56.287 -0.241 0.000 0.929 34 K CB -0.133 32.237 32.500 -0.216 0.000 0.714 34 K HN 0.445 nan 8.250 nan 0.000 0.440 35 E N 0.619 120.779 120.200 -0.067 0.000 2.077 35 E HA -0.178 4.036 4.350 -0.227 0.000 0.193 35 E C 2.155 178.741 176.600 -0.023 0.000 0.989 35 E CA 1.048 57.433 56.400 -0.025 0.000 0.800 35 E CB -0.197 29.501 29.700 -0.004 0.000 0.746 35 E HN 0.356 nan 8.360 nan 0.000 0.452 36 L N 0.607 121.809 121.223 -0.034 0.000 2.083 36 L HA -0.153 4.051 4.340 -0.227 0.000 0.209 36 L C 2.604 179.455 176.870 -0.033 0.000 1.083 36 L CA 0.862 55.685 54.840 -0.028 0.000 0.752 36 L CB -0.344 41.696 42.059 -0.032 0.000 0.899 36 L HN 0.026 nan 8.230 nan 0.000 0.433 37 S N -0.501 115.169 115.700 -0.050 0.000 2.400 37 S HA -0.234 4.100 4.470 -0.227 0.000 0.232 37 S C 2.005 176.590 174.600 -0.025 0.000 1.025 37 S CA 1.327 59.499 58.200 -0.046 0.000 0.993 37 S CB -0.110 63.051 63.200 -0.065 0.000 0.808 37 S HN 0.277 nan 8.310 nan 0.000 0.478 38 K N 0.149 120.538 120.400 -0.019 0.000 2.152 38 K HA -0.030 4.154 4.320 -0.227 0.000 0.206 38 K C 1.390 177.990 176.600 0.000 0.000 1.048 38 K CA 1.021 57.305 56.287 -0.004 0.000 0.933 38 K CB 0.054 32.554 32.500 0.001 0.000 0.721 38 K HN 0.063 nan 8.250 nan 0.000 0.447 39 R N 0.664 121.163 120.500 -0.002 0.000 2.426 39 R HA 0.157 4.361 4.340 -0.227 0.000 0.263 39 R C -0.361 175.937 176.300 -0.004 0.000 0.961 39 R CA 0.030 56.132 56.100 0.002 0.000 1.086 39 R CB 0.093 30.397 30.300 0.006 0.000 1.186 39 R HN 0.216 nan 8.270 nan 0.000 0.537 40 N N -0.734 117.961 118.700 -0.008 0.000 2.714 40 N HA -0.160 4.444 4.740 -0.227 0.000 0.250 40 N C -0.805 174.694 175.510 -0.018 0.000 1.117 40 N CA 0.817 53.860 53.050 -0.012 0.000 0.719 40 N CB -1.564 36.920 38.487 -0.005 0.000 1.081 40 N HN 0.023 nan 8.380 nan 0.000 0.557 41 V N 1.154 121.054 119.914 -0.024 0.000 2.555 41 V HA 0.060 4.044 4.120 -0.227 0.000 0.286 41 V C 1.015 177.079 176.094 -0.050 0.000 1.044 41 V CA -0.306 61.975 62.300 -0.031 0.000 1.026 41 V CB 1.202 33.008 31.823 -0.028 0.000 0.981 41 V HN -0.000 nan 8.190 nan 0.000 0.480 42 K N 5.590 125.953 120.400 -0.062 0.000 2.401 42 K HA 0.340 4.524 4.320 -0.227 0.000 0.278 42 K C -0.334 176.198 176.600 -0.114 0.000 1.018 42 K CA 0.153 56.380 56.287 -0.100 0.000 0.981 42 K CB 0.653 33.078 32.500 -0.126 0.000 0.933 42 K HN 0.729 nan 8.250 nan 0.000 0.477 43 I N -0.113 120.365 120.570 -0.154 0.000 2.465 43 I HA 0.526 4.560 4.170 -0.227 0.000 0.291 43 I C -0.498 175.476 176.117 -0.238 0.000 1.014 43 I CA -0.980 60.230 61.300 -0.149 0.000 1.093 43 I CB 1.381 39.309 38.000 -0.120 0.000 1.267 43 I HN 0.329 nan 8.210 nan 0.000 0.431 44 I N 5.655 126.172 120.570 -0.087 0.000 2.436 44 I HA 0.417 4.451 4.170 -0.227 0.000 0.289 44 I C -0.900 175.346 176.117 0.214 0.000 1.010 44 I CA -0.465 60.830 61.300 -0.008 0.000 1.098 44 I CB 1.501 39.570 38.000 0.115 0.000 1.266 44 I HN 0.382 nan 8.210 nan 0.000 0.434 45 F N 3.331 123.311 119.950 0.049 0.000 2.394 45 F HA 0.517 4.906 4.527 -0.231 0.000 0.340 45 F C 1.005 176.839 175.800 0.057 0.000 1.105 45 F CA -1.544 56.423 58.000 -0.055 0.000 1.124 45 F CB 1.307 40.247 39.000 -0.100 0.000 1.145 45 F HN 0.392 nan 8.300 nan 0.000 0.505 46 G N 4.558 113.375 108.800 0.029 0.000 2.468 46 G HA2 0.594 4.418 3.960 -0.227 0.000 0.320 46 G HA3 0.594 4.418 3.960 -0.227 0.000 0.320 46 G C -0.762 174.258 174.900 0.200 0.000 1.137 46 G CA -0.407 44.788 45.100 0.159 0.000 0.984 46 G HN 0.535 nan 8.290 nan 0.000 0.462 47 I N 2.124 122.867 120.570 0.288 0.000 2.339 47 I HA 0.214 4.248 4.170 -0.227 0.000 0.290 47 I C -0.266 176.032 176.117 0.301 0.000 0.994 47 I CA -0.977 60.448 61.300 0.207 0.000 1.191 47 I CB 1.746 39.848 38.000 0.170 0.000 1.343 47 I HN 0.448 nan 8.210 nan 0.000 0.458 48 W N 9.958 131.282 121.300 0.039 0.000 2.417 48 W HA 0.116 4.638 4.660 -0.231 0.000 0.332 48 W C -1.870 174.594 176.519 -0.091 0.000 1.413 48 W CA -1.536 55.792 57.345 -0.028 0.000 1.299 48 W CB 0.298 29.735 29.460 -0.037 0.000 1.304 48 W HN 0.404 nan 8.180 nan 0.000 0.565 49 P HA -0.212 nan 4.420 nan 0.000 0.217 49 P C -1.273 175.613 177.300 -0.690 0.000 1.151 49 P CA 2.391 65.049 63.100 -0.738 0.000 0.849 49 P CB -0.671 30.122 31.700 -1.511 0.000 0.787 50 P HA -0.094 nan 4.420 nan 0.000 0.225 50 P C 1.082 178.248 177.300 -0.224 0.000 1.148 50 P CA 1.188 63.953 63.100 -0.559 0.000 0.779 50 P CB -0.335 30.879 31.700 -0.810 0.000 0.780 51 V N -6.653 113.205 119.914 -0.093 0.000 3.477 51 V HA 0.190 4.174 4.120 -0.227 0.000 0.297 51 V C 1.856 178.039 176.094 0.149 0.000 1.433 51 V CA -0.261 62.084 62.300 0.075 0.000 1.052 51 V CB -1.336 30.587 31.823 0.166 0.000 0.895 51 V HN -0.080 nan 8.190 nan 0.000 0.438 52 Y N 2.721 123.014 120.300 -0.012 0.000 2.070 52 Y HA -0.167 4.248 4.550 -0.226 0.000 0.280 52 Y C 2.424 178.405 175.900 0.135 0.000 1.148 52 Y CA 2.570 60.703 58.100 0.056 0.000 1.125 52 Y CB -0.372 38.071 38.460 -0.027 0.000 0.975 52 Y HN 0.320 nan 8.280 nan 0.000 0.492 53 N N 0.483 119.225 118.700 0.070 0.000 2.223 53 N HA -0.161 4.443 4.740 -0.227 0.000 0.185 53 N C 1.893 177.399 175.510 -0.007 0.000 1.016 53 N CA 1.657 54.698 53.050 -0.014 0.000 0.863 53 N CB -0.360 38.165 38.487 0.064 0.000 0.983 53 N HN 0.500 nan 8.380 nan 0.000 0.429 54 I N -0.514 120.086 120.570 0.049 0.000 2.202 54 I HA -0.250 3.784 4.170 -0.227 0.000 0.242 54 I C 1.995 178.178 176.117 0.110 0.000 1.091 54 I CA 0.765 62.104 61.300 0.065 0.000 1.368 54 I CB -0.273 37.778 38.000 0.085 0.000 1.058 54 I HN 0.003 nan 8.210 nan 0.000 0.410 55 F N 1.100 121.075 119.950 0.041 0.000 2.095 55 F HA -0.291 4.102 4.527 -0.223 0.000 0.298 55 F C 2.532 178.404 175.800 0.121 0.000 1.104 55 F CA 1.696 59.789 58.000 0.156 0.000 1.232 55 F CB -0.073 38.998 39.000 0.118 0.000 0.987 55 F HN -0.055 nan 8.300 nan 0.000 0.475 56 M N 0.371 120.050 119.600 0.132 0.000 2.159 56 M HA -0.183 4.161 4.480 -0.227 0.000 0.263 56 M C 1.992 178.299 176.300 0.011 0.000 1.063 56 M CA 1.583 56.908 55.300 0.042 0.000 1.110 56 M CB -1.200 31.286 32.600 -0.190 0.000 1.374 56 M HN 0.143 nan 8.290 nan 0.000 0.411 57 K N -0.244 120.130 120.400 -0.043 0.000 2.025 57 K HA -0.101 4.083 4.320 -0.227 0.000 0.207 57 K C 1.839 178.333 176.600 -0.177 0.000 1.049 57 K CA 1.048 57.289 56.287 -0.078 0.000 0.933 57 K CB -0.190 32.273 32.500 -0.061 0.000 0.714 57 K HN 0.279 nan 8.250 nan 0.000 0.438 58 N N 0.491 119.025 118.700 -0.276 0.000 2.120 58 N HA -0.198 4.406 4.740 -0.227 0.000 0.188 58 N C 1.705 176.708 175.510 -0.845 0.000 1.024 58 N CA 1.203 53.905 53.050 -0.580 0.000 0.852 58 N CB -0.347 37.709 38.487 -0.718 0.000 1.003 58 N HN 0.240 nan 8.380 nan 0.000 0.424 59 Y N 1.783 121.586 120.300 -0.827 0.000 2.163 59 Y HA -0.075 4.341 4.550 -0.223 0.000 0.288 59 Y C 2.160 177.908 175.900 -0.254 0.000 1.136 59 Y CA 1.571 59.362 58.100 -0.515 0.000 1.147 59 Y CB -0.091 38.293 38.460 -0.126 0.000 0.987 59 Y HN -0.099 nan 8.280 nan 0.000 0.509 60 K N -0.058 120.252 120.400 -0.150 0.000 2.209 60 K HA -0.123 4.061 4.320 -0.227 0.000 0.204 60 K C 0.800 177.269 176.600 -0.220 0.000 1.048 60 K CA 1.175 57.362 56.287 -0.166 0.000 0.940 60 K CB -0.126 32.355 32.500 -0.032 0.000 0.729 60 K HN 0.376 nan 8.250 nan 0.000 0.451 61 N N 0.032 118.584 118.700 -0.246 0.000 2.276 61 N HA 0.027 4.631 4.740 -0.227 0.000 0.212 61 N C 0.426 175.776 175.510 -0.266 0.000 1.127 61 N CA 0.630 53.547 53.050 -0.221 0.000 0.834 61 N CB 1.147 39.521 38.487 -0.189 0.000 1.014 61 N HN 0.292 nan 8.380 nan 0.000 0.491 62 G N 1.658 110.254 108.800 -0.340 0.000 2.203 62 G HA2 -0.341 3.483 3.960 -0.227 0.000 0.263 62 G HA3 -0.341 3.483 3.960 -0.227 0.000 0.263 62 G C 1.128 175.857 174.900 -0.284 0.000 1.012 62 G CA 0.586 45.509 45.100 -0.295 0.000 0.749 62 G HN 0.321 nan 8.290 nan 0.000 0.512 63 K N -0.271 119.858 120.400 -0.452 0.000 2.148 63 K HA 0.064 4.248 4.320 -0.227 0.000 0.204 63 K C 1.742 178.196 176.600 -0.244 0.000 1.050 63 K CA 1.334 57.371 56.287 -0.417 0.000 0.942 63 K CB -0.220 31.921 32.500 -0.598 0.000 0.724 63 K HN 0.577 nan 8.250 nan 0.000 0.446 64 F N 0.251 120.126 119.950 -0.124 0.000 2.727 64 F HA 0.046 4.437 4.527 -0.227 0.000 0.302 64 F C 1.470 177.286 175.800 0.028 0.000 1.097 64 F CA -0.735 57.204 58.000 -0.101 0.000 1.330 64 F CB 0.224 39.147 39.000 -0.128 0.000 1.084 64 F HN -0.085 nan 8.300 nan 0.000 0.578 65 D N 0.876 121.350 120.400 0.122 0.000 2.149 65 D HA -0.245 4.259 4.640 -0.227 0.000 0.194 65 D C 2.034 178.422 176.300 0.145 0.000 1.001 65 D CA 1.166 55.233 54.000 0.113 0.000 0.849 65 D CB -0.427 40.378 40.800 0.009 0.000 0.939 65 D HN 0.185 nan 8.370 nan 0.000 0.449 66 N N 0.675 119.441 118.700 0.111 0.000 2.166 66 N HA -0.133 4.471 4.740 -0.227 0.000 0.186 66 N C 0.844 176.450 175.510 0.160 0.000 1.019 66 N CA 0.895 54.009 53.050 0.107 0.000 0.856 66 N CB 0.068 38.594 38.487 0.067 0.000 0.993 66 N HN 0.090 nan 8.380 nan 0.000 0.426 67 D N 0.205 120.727 120.400 0.204 0.000 2.312 67 D HA -0.036 4.468 4.640 -0.227 0.000 0.211 67 D C 1.617 178.243 176.300 0.544 0.000 0.964 67 D CA 0.495 54.672 54.000 0.295 0.000 0.877 67 D CB -0.036 40.807 40.800 0.073 0.000 0.924 67 D HN 0.427 nan 8.370 nan 0.000 0.515 68 M N 0.024 119.914 119.600 0.483 0.000 2.595 68 M HA 0.095 4.439 4.480 -0.227 0.000 0.248 68 M C 0.509 176.946 176.300 0.227 0.000 1.119 68 M CA 0.186 55.741 55.300 0.425 0.000 1.079 68 M CB 0.444 33.287 32.600 0.405 0.000 1.472 68 M HN -0.163 nan 8.290 nan 0.000 0.501 69 I N 0.686 121.370 120.570 0.190 0.000 2.556 69 I HA -0.042 3.991 4.170 -0.227 0.000 0.284 69 I C 1.048 177.227 176.117 0.103 0.000 1.114 69 I CA 0.044 61.417 61.300 0.122 0.000 1.418 69 I CB 0.896 38.956 38.000 0.099 0.000 1.394 69 I HN 0.188 nan 8.210 nan 0.000 0.552 70 I N 4.160 124.773 120.570 0.072 0.000 2.499 70 I HA -0.026 4.008 4.170 -0.227 0.000 0.243 70 I C 0.508 176.653 176.117 0.046 0.000 1.085 70 I CA 0.853 62.184 61.300 0.053 0.000 1.422 70 I CB 0.126 38.147 38.000 0.034 0.000 1.165 70 I HN 0.789 nan 8.210 nan 0.000 0.440 71 D N -1.456 118.968 120.400 0.041 0.000 3.557 71 D HA 0.177 4.681 4.640 -0.227 0.000 0.331 71 D C 1.004 177.323 176.300 0.032 0.000 1.442 71 D CA 0.135 54.156 54.000 0.035 0.000 0.971 71 D CB 0.128 40.945 40.800 0.028 0.000 1.423 71 D HN -0.196 nan 8.370 nan 0.000 0.604 72 K N -0.966 119.450 120.400 0.026 0.000 2.173 72 K HA 0.120 4.304 4.320 -0.227 0.000 0.207 72 K C 1.476 178.091 176.600 0.024 0.000 1.046 72 K CA 3.141 59.442 56.287 0.023 0.000 0.929 72 K CB -1.762 30.750 32.500 0.019 0.000 0.720 72 K HN 0.851 nan 8.250 nan 0.000 0.453 73 D N -0.779 119.636 120.400 0.024 0.000 2.557 73 D HA 0.221 4.725 4.640 -0.227 0.000 0.317 73 D C 0.010 176.324 176.300 0.023 0.000 1.403 73 D CA 0.170 54.184 54.000 0.022 0.000 0.886 73 D CB -0.010 40.801 40.800 0.018 0.000 1.363 73 D HN 0.644 nan 8.370 nan 0.000 0.458 74 K N -0.575 119.841 120.400 0.027 0.000 2.443 74 K HA 0.761 4.944 4.320 -0.227 0.000 0.252 74 K C -0.302 176.321 176.600 0.039 0.000 0.933 74 K CA -0.734 55.570 56.287 0.028 0.000 0.792 74 K CB 2.090 34.602 32.500 0.021 0.000 1.185 74 K HN 0.265 nan 8.250 nan 0.000 0.425 75 K N 2.934 123.361 120.400 0.046 0.000 2.258 75 K HA 0.538 4.722 4.320 -0.227 0.000 0.236 75 K C -0.209 176.425 176.600 0.056 0.000 1.008 75 K CA -0.857 55.470 56.287 0.066 0.000 0.869 75 K CB 0.772 nan 32.500 nan 0.000 1.171 75 K HN 0.680 nan 8.250 nan 0.000 0.447 76 M N 1.667 121.310 119.600 0.071 0.000 2.248 76 M HA 0.216 4.560 4.480 -0.227 0.000 0.337 76 M C -0.647 175.683 176.300 0.050 0.000 1.121 76 M CA 0.078 55.396 55.300 0.030 0.000 1.155 76 M CB 0.319 32.916 32.600 -0.005 0.000 1.514 76 M HN 0.726 nan 8.290 nan 0.000 0.452 77 N N 3.011 121.712 118.700 0.002 0.000 2.483 77 N HA 0.475 5.079 4.740 -0.227 0.000 0.267 77 N C -1.412 174.055 175.510 -0.071 0.000 0.998 77 N CA -0.297 52.754 53.050 0.002 0.000 0.918 77 N CB 1.173 39.660 38.487 -0.001 0.000 1.215 77 N HN 0.470 nan 8.380 nan 0.000 0.500 78 I N 2.533 123.053 120.570 -0.083 0.000 2.307 78 I HA 0.139 4.173 4.170 -0.227 0.000 0.289 78 I C 0.883 176.878 176.117 -0.202 0.000 1.021 78 I CA -0.578 60.555 61.300 -0.277 0.000 1.224 78 I CB 1.252 38.988 38.000 -0.441 0.000 1.376 78 I HN 0.465 nan 8.210 nan 0.000 0.470 79 L N 4.783 125.869 121.223 -0.228 0.000 2.056 79 L HA 0.110 4.314 4.340 -0.227 0.000 0.207 79 L C 0.309 177.120 176.870 -0.100 0.000 1.078 79 L CA 2.053 56.790 54.840 -0.171 0.000 0.749 79 L CB -0.110 41.761 42.059 -0.313 0.000 0.901 79 L HN 0.622 nan 8.230 nan 0.000 0.433 80 D N -1.759 118.549 120.400 -0.153 0.000 2.663 80 D HA 0.373 4.877 4.640 -0.227 0.000 0.233 80 D C -1.374 174.910 176.300 -0.027 0.000 1.240 80 D CA -0.292 53.705 54.000 -0.005 0.000 0.774 80 D CB 1.505 42.395 40.800 0.150 0.000 1.443 80 D HN -0.048 nan 8.370 nan 0.000 0.441 81 M N 2.414 122.076 119.600 0.102 0.000 2.142 81 M HA 0.454 4.798 4.480 -0.227 0.000 0.299 81 M C -0.907 175.624 176.300 0.385 0.000 0.960 81 M CA -0.439 54.997 55.300 0.227 0.000 0.920 81 M CB 1.915 34.651 32.600 0.227 0.000 1.541 81 M HN 0.087 nan 8.290 nan 0.000 0.429 82 L N 4.957 126.408 121.223 0.380 0.000 2.346 82 L HA 0.693 4.897 4.340 -0.227 0.000 0.274 82 L C -2.237 174.769 176.870 0.227 0.000 1.007 82 L CA -2.059 52.956 54.840 0.292 0.000 0.818 82 L CB 2.146 44.360 42.059 0.259 0.000 1.284 82 L HN 0.353 nan 8.230 nan 0.000 0.424 83 P HA 0.166 nan 4.420 nan 0.000 0.276 83 P C -1.187 176.256 177.300 0.239 0.000 1.235 83 P CA 0.030 63.004 63.100 -0.210 0.000 0.772 83 P CB 0.691 32.001 31.700 -0.649 0.000 0.871 84 F N 3.068 123.113 119.950 0.158 0.000 2.607 84 F HA 0.383 4.778 4.527 -0.219 0.000 0.322 84 F C -1.656 174.361 175.800 0.362 0.000 1.176 84 F CA -0.853 57.327 58.000 0.300 0.000 0.977 84 F CB 1.719 40.928 39.000 0.349 0.000 1.242 84 F HN 0.107 nan 8.300 nan 0.000 0.465 85 D N 4.710 124.964 120.400 -0.245 0.000 2.462 85 D HA 0.447 4.951 4.640 -0.227 0.000 0.245 85 D C 0.267 176.267 176.300 -0.499 0.000 1.122 85 D CA -0.059 53.882 54.000 -0.100 0.000 0.864 85 D CB 2.068 43.165 40.800 0.495 0.000 1.098 85 D HN 0.705 nan 8.370 nan 0.000 0.541 86 A N 2.513 124.897 122.820 -0.726 0.000 2.235 86 A HA -0.036 4.148 4.320 -0.227 0.000 0.208 86 A C 1.740 179.224 177.584 -0.167 0.000 1.172 86 A CA 0.864 52.647 52.037 -0.424 0.000 0.786 86 A CB -0.220 18.664 19.000 -0.194 0.000 0.804 86 A HN 0.483 nan 8.150 nan 0.000 0.479 87 S N -1.165 114.367 115.700 -0.279 0.000 2.527 87 S HA 0.234 4.568 4.470 -0.227 0.000 0.222 87 S C 0.123 174.473 174.600 -0.418 0.000 0.985 87 S CA -0.188 57.789 58.200 -0.371 0.000 0.921 87 S CB -0.447 62.411 63.200 -0.570 0.000 0.772 87 S HN 0.319 nan 8.310 nan 0.000 0.529 88 F N 1.973 121.963 119.950 0.067 0.000 2.449 88 F HA 0.472 4.860 4.527 -0.232 0.000 0.342 88 F C 0.685 176.500 175.800 0.026 0.000 1.127 88 F CA -1.201 56.831 58.000 0.052 0.000 0.975 88 F CB 1.608 40.639 39.000 0.051 0.000 1.146 88 F HN -0.080 nan 8.300 nan 0.000 0.444 89 D N 0.567 121.097 120.400 0.216 0.000 2.149 89 D HA -0.020 4.484 4.640 -0.227 0.000 0.206 89 D C 1.099 177.323 176.300 -0.127 0.000 0.967 89 D CA 1.339 55.391 54.000 0.085 0.000 0.848 89 D CB 0.241 41.197 40.800 0.261 0.000 0.998 89 D HN 0.564 nan 8.370 nan 0.000 0.474 90 T N -3.431 111.114 114.554 -0.015 0.000 2.887 90 T HA 0.626 4.840 4.350 -0.227 0.000 0.292 90 T C 0.941 175.595 174.700 -0.077 0.000 1.087 90 T CA -0.270 61.785 62.100 -0.075 0.000 1.009 90 T CB 2.100 70.962 68.868 -0.010 0.000 1.203 90 T HN -0.097 nan 8.240 nan 0.000 0.518 91 A N 1.051 123.794 122.820 -0.127 0.000 1.972 91 A HA -0.045 4.139 4.320 -0.227 0.000 0.219 91 A C 2.051 179.549 177.584 -0.143 0.000 1.169 91 A CA 1.293 53.218 52.037 -0.186 0.000 0.635 91 A CB -1.071 17.824 19.000 -0.174 0.000 0.810 91 A HN 0.834 nan 8.150 nan 0.000 0.446 92 N N 0.820 119.475 118.700 -0.075 0.000 2.364 92 N HA -0.113 4.491 4.740 -0.227 0.000 0.183 92 N C 0.442 175.932 175.510 -0.033 0.000 1.022 92 N CA 1.281 54.304 53.050 -0.046 0.000 0.883 92 N CB -0.319 38.161 38.487 -0.012 0.000 0.965 92 N HN 0.494 nan 8.380 nan 0.000 0.438 93 D N 0.728 121.121 120.400 -0.011 0.000 2.355 93 D HA 0.069 4.573 4.640 -0.227 0.000 0.218 93 D C 0.558 176.866 176.300 0.013 0.000 1.004 93 D CA 0.077 54.118 54.000 0.068 0.000 0.880 93 D CB 0.498 41.412 40.800 0.190 0.000 0.911 93 D HN 0.276 nan 8.370 nan 0.000 0.528 94 I N 3.506 123.913 120.570 -0.271 0.000 2.517 94 I HA -0.065 3.969 4.170 -0.227 0.000 0.285 94 I C 0.845 176.809 176.117 -0.255 0.000 1.106 94 I CA -0.303 60.619 61.300 -0.630 0.000 1.402 94 I CB 0.512 38.113 38.000 -0.665 0.000 1.399 94 I HN -0.102 nan 8.210 nan 0.000 0.535 95 D N 4.977 125.300 120.400 -0.127 0.000 2.383 95 D HA -0.001 4.503 4.640 -0.227 0.000 0.248 95 D C 0.689 176.951 176.300 -0.064 0.000 1.170 95 D CA -0.433 53.556 54.000 -0.019 0.000 0.977 95 D CB 0.986 41.833 40.800 0.077 0.000 1.120 95 D HN 0.453 nan 8.370 nan 0.000 0.481 96 E N -0.141 120.037 120.200 -0.035 0.000 2.107 96 E HA -0.185 4.029 4.350 -0.227 0.000 0.191 96 E C 1.757 178.332 176.600 -0.042 0.000 0.982 96 E CA 1.201 57.577 56.400 -0.039 0.000 0.809 96 E CB -0.160 29.526 29.700 -0.023 0.000 0.756 96 E HN 0.646 nan 8.360 nan 0.000 0.459 97 E N -0.845 119.337 120.200 -0.030 0.000 2.097 97 E HA -0.215 3.999 4.350 -0.227 0.000 0.196 97 E C 1.526 178.077 176.600 -0.082 0.000 1.000 97 E CA 1.774 58.152 56.400 -0.037 0.000 0.804 97 E CB -0.082 29.608 29.700 -0.016 0.000 0.740 97 E HN 0.232 nan 8.360 nan 0.000 0.454 98 T N 0.175 114.658 114.554 -0.119 0.000 2.896 98 T HA -0.031 4.183 4.350 -0.227 0.000 0.263 98 T C 1.603 176.163 174.700 -0.233 0.000 1.050 98 T CA 0.903 62.836 62.100 -0.278 0.000 1.140 98 T CB -0.003 68.699 68.868 -0.277 0.000 0.877 98 T HN 0.121 nan 8.240 nan 0.000 0.457 99 K N 1.171 121.491 120.400 -0.132 0.000 2.283 99 K HA 0.035 4.219 4.320 -0.227 0.000 0.202 99 K C 1.233 177.813 176.600 -0.033 0.000 1.048 99 K CA 0.898 57.148 56.287 -0.061 0.000 0.948 99 K CB -0.073 32.394 32.500 -0.055 0.000 0.742 99 K HN 0.373 nan 8.250 nan 0.000 0.458 100 N N 0.881 119.555 118.700 -0.045 0.000 2.276 100 N HA -0.017 4.587 4.740 -0.227 0.000 0.212 100 N C -0.476 175.023 175.510 -0.018 0.000 1.127 100 N CA -0.225 52.810 53.050 -0.024 0.000 0.834 100 N CB 0.265 38.739 38.487 -0.022 0.000 1.014 100 N HN 0.109 nan 8.380 nan 0.000 0.491 101 N N 1.411 120.098 118.700 -0.022 0.000 2.424 101 N HA 0.123 4.727 4.740 -0.227 0.000 0.271 101 N C 0.474 176.022 175.510 0.063 0.000 0.985 101 N CA -0.224 52.833 53.050 0.012 0.000 0.921 101 N CB 1.031 39.509 38.487 -0.015 0.000 1.149 101 N HN -0.017 nan 8.380 nan 0.000 0.492 102 K N 2.525 122.950 120.400 0.042 0.000 2.103 102 K HA -0.148 4.036 4.320 -0.227 0.000 0.207 102 K C 1.486 178.102 176.600 0.027 0.000 1.048 102 K CA 1.374 57.680 56.287 0.031 0.000 0.930 102 K CB 0.170 32.680 32.500 0.017 0.000 0.716 102 K HN 0.528 nan 8.250 nan 0.000 0.444 103 R N -0.379 120.134 120.500 0.021 0.000 2.092 103 R HA -0.107 4.096 4.340 -0.227 0.000 0.231 103 R C 1.985 178.194 176.300 -0.152 0.000 1.119 103 R CA 1.303 57.363 56.100 -0.068 0.000 0.970 103 R CB -0.257 29.959 30.300 -0.139 0.000 0.864 103 R HN 0.238 nan 8.270 nan 0.000 0.440 104 Y N 0.614 120.799 120.300 -0.191 0.000 2.457 104 Y HA 0.001 4.413 4.550 -0.229 0.000 0.292 104 Y C 1.858 177.668 175.900 -0.151 0.000 1.125 104 Y CA 0.697 58.625 58.100 -0.286 0.000 1.254 104 Y CB -0.161 38.120 38.460 -0.298 0.000 1.012 104 Y HN 0.134 nan 8.280 nan 0.000 0.555 105 N N -0.236 118.504 118.700 0.066 0.000 2.300 105 N HA -0.150 4.454 4.740 -0.227 0.000 0.179 105 N C 1.930 177.470 175.510 0.050 0.000 1.016 105 N CA 0.912 54.001 53.050 0.064 0.000 0.876 105 N CB -0.151 38.364 38.487 0.047 0.000 0.979 105 N HN 0.389 nan 8.380 nan 0.000 0.432 106 M N 1.051 120.668 119.600 0.029 0.000 2.279 106 M HA -0.040 4.304 4.480 -0.227 0.000 0.264 106 M C 0.075 176.400 176.300 0.041 0.000 1.062 106 M CA 1.030 56.352 55.300 0.036 0.000 1.099 106 M CB 0.188 32.811 32.600 0.039 0.000 1.394 106 M HN -0.029 nan 8.290 nan 0.000 0.426 107 L N 1.043 122.279 121.223 0.022 0.000 2.360 107 L HA 0.359 4.563 4.340 -0.227 0.000 0.271 107 L C -0.277 176.706 176.870 0.188 0.000 1.057 107 L CA -0.649 54.205 54.840 0.023 0.000 0.803 107 L CB 1.572 43.533 42.059 -0.164 0.000 1.207 107 L HN 0.204 nan 8.230 nan 0.000 0.445 108 Q N 0.837 120.748 119.800 0.184 0.000 2.451 108 Q HA 0.344 4.548 4.340 -0.227 0.000 0.281 108 Q C -0.749 175.332 176.000 0.135 0.000 1.099 108 Q CA -0.937 54.964 55.803 0.163 0.000 0.806 108 Q CB 2.185 30.960 28.738 0.061 0.000 1.419 108 Q HN 0.622 nan 8.270 nan 0.000 0.427 109 N N 0.117 118.795 118.700 -0.037 0.000 2.758 109 N HA -0.241 4.363 4.740 -0.227 0.000 0.248 109 N C -0.421 175.106 175.510 0.029 0.000 1.076 109 N CA 0.990 54.005 53.050 -0.059 0.000 0.696 109 N CB -1.398 37.084 38.487 -0.008 0.000 0.979 109 N HN 0.621 nan 8.380 nan 0.000 0.550 110 Y N -2.433 117.906 120.300 0.065 0.000 2.485 110 Y HA 0.319 4.734 4.550 -0.226 0.000 0.260 110 Y C 0.993 177.011 175.900 0.197 0.000 1.173 110 Y CA -0.166 58.016 58.100 0.137 0.000 1.252 110 Y CB -0.403 38.104 38.460 0.078 0.000 1.123 110 Y HN 0.126 nan 8.280 nan 0.000 0.524 111 T N -2.404 112.145 114.554 -0.007 0.000 2.874 111 T HA 0.310 4.524 4.350 -0.227 0.000 0.281 111 T C 1.206 176.008 174.700 0.169 0.000 0.994 111 T CA -0.542 61.600 62.100 0.071 0.000 1.015 111 T CB 1.330 70.151 68.868 -0.078 0.000 1.028 111 T HN 0.285 nan 8.240 nan 0.000 0.523 112 I N 0.529 121.211 120.570 0.186 0.000 2.151 112 I HA -0.183 3.851 4.170 -0.227 0.000 0.243 112 I C 2.889 178.991 176.117 -0.025 0.000 1.080 112 I CA 1.977 63.467 61.300 0.317 0.000 1.339 112 I CB -0.389 37.769 38.000 0.262 0.000 1.039 112 I HN 0.909 nan 8.210 nan 0.000 0.409 113 E N 0.876 120.800 120.200 -0.460 0.000 2.077 113 E HA -0.268 3.946 4.350 -0.227 0.000 0.193 113 E C 1.682 178.169 176.600 -0.189 0.000 0.989 113 E CA 1.708 57.806 56.400 -0.502 0.000 0.800 113 E CB 0.061 29.421 29.700 -0.567 0.000 0.746 113 E HN 0.433 nan 8.360 nan 0.000 0.452 114 D N 0.247 120.572 120.400 -0.126 0.000 2.097 114 D HA -0.156 4.348 4.640 -0.227 0.000 0.195 114 D C 2.014 178.284 176.300 -0.050 0.000 0.989 114 D CA 1.082 55.034 54.000 -0.079 0.000 0.827 114 D CB -0.531 40.217 40.800 -0.086 0.000 0.966 114 D HN 0.158 nan 8.370 nan 0.000 0.456 115 V N 0.990 120.914 119.914 0.016 0.000 2.407 115 V HA -0.207 3.777 4.120 -0.227 0.000 0.248 115 V C 2.146 178.106 176.094 -0.224 0.000 1.055 115 V CA 2.218 64.503 62.300 -0.025 0.000 1.049 115 V CB -0.457 31.426 31.823 0.101 0.000 0.662 115 V HN 0.175 nan 8.190 nan 0.000 0.455 116 A N 0.131 122.752 122.820 -0.333 0.000 1.898 116 A HA -0.198 3.986 4.320 -0.227 0.000 0.216 116 A C 2.054 179.437 177.584 -0.335 0.000 1.181 116 A CA 1.903 53.534 52.037 -0.677 0.000 0.620 116 A CB -0.800 17.717 19.000 -0.804 0.000 0.819 116 A HN 0.639 nan 8.150 nan 0.000 0.442 117 N N -0.090 118.497 118.700 -0.188 0.000 2.120 117 N HA -0.120 4.484 4.740 -0.227 0.000 0.188 117 N C 1.754 177.239 175.510 -0.041 0.000 1.024 117 N CA 1.390 54.389 53.050 -0.086 0.000 0.852 117 N CB -0.478 37.971 38.487 -0.064 0.000 1.003 117 N HN 0.567 nan 8.380 nan 0.000 0.424 118 L N 0.855 122.039 121.223 -0.064 0.000 1.994 118 L HA -0.083 4.121 4.340 -0.227 0.000 0.208 118 L C 2.090 178.941 176.870 -0.031 0.000 1.071 118 L CA 1.056 55.870 54.840 -0.042 0.000 0.745 118 L CB -0.258 41.785 42.059 -0.027 0.000 0.892 118 L HN 0.042 nan 8.230 nan 0.000 0.431 119 I N -0.685 119.863 120.570 -0.038 0.000 2.163 119 I HA -0.395 3.639 4.170 -0.227 0.000 0.243 119 I C 2.645 178.806 176.117 0.073 0.000 1.085 119 I CA 1.696 63.031 61.300 0.057 0.000 1.347 119 I CB -0.700 37.260 38.000 -0.068 0.000 1.044 119 I HN 0.459 nan 8.210 nan 0.000 0.408 120 H N 0.988 120.008 119.070 -0.082 0.000 2.321 120 H HA -0.203 4.250 4.556 -0.172 0.000 0.300 120 H C 2.216 177.511 175.328 -0.055 0.000 1.087 120 H CA 1.995 58.004 56.048 -0.066 0.000 1.319 120 H CB 0.163 29.861 29.762 -0.107 0.000 1.379 120 H HN 0.370 nan 8.280 nan 0.000 0.501 121 Q N 0.360 120.126 119.800 -0.057 0.000 2.119 121 Q HA -0.075 4.129 4.340 -0.227 0.000 0.201 121 Q C 2.445 178.330 176.000 -0.192 0.000 0.972 121 Q CA 1.372 57.105 55.803 -0.118 0.000 0.847 121 Q CB 0.161 28.877 28.738 -0.038 0.000 0.903 121 Q HN 0.326 nan 8.270 nan 0.000 0.433 122 K N -1.125 119.141 120.400 -0.224 0.000 2.098 122 K HA -0.060 4.124 4.320 -0.227 0.000 0.203 122 K C 0.656 176.910 176.600 -0.578 0.000 1.051 122 K CA 1.019 57.038 56.287 -0.446 0.000 0.957 122 K CB 0.272 32.411 32.500 -0.601 0.000 0.738 122 K HN 0.234 nan 8.250 nan 0.000 0.447 123 Y N -0.931 119.310 120.300 -0.097 0.000 2.432 123 Y HA 0.253 4.657 4.550 -0.243 0.000 0.252 123 Y C 0.744 176.576 175.900 -0.114 0.000 1.097 123 Y CA -0.139 57.912 58.100 -0.082 0.000 1.250 123 Y CB 1.628 40.058 38.460 -0.049 0.000 1.245 123 Y HN 0.239 nan 8.280 nan 0.000 0.522 124 G N 1.475 110.219 108.800 -0.093 0.000 2.693 124 G HA2 -0.229 3.595 3.960 -0.227 0.000 0.226 124 G HA3 -0.229 3.595 3.960 -0.227 0.000 0.226 124 G C -0.649 174.231 174.900 -0.034 0.000 1.354 124 G CA -0.863 44.122 45.100 -0.191 0.000 0.873 124 G HN 0.089 nan 8.290 nan 0.000 0.562 125 K N 0.145 120.561 120.400 0.028 0.000 2.295 125 K HA 0.460 4.643 4.320 -0.227 0.000 0.270 125 K C 0.956 177.603 176.600 0.078 0.000 1.011 125 K CA 0.578 56.931 56.287 0.109 0.000 0.953 125 K CB 0.809 33.375 32.500 0.109 0.000 0.956 125 K HN 0.693 nan 8.250 nan 0.000 0.477 126 I N -1.862 118.763 120.570 0.091 0.000 3.217 126 I HA 0.318 4.352 4.170 -0.227 0.000 0.308 126 I C 0.489 176.649 176.117 0.073 0.000 1.091 126 I CA -0.813 60.536 61.300 0.081 0.000 1.013 126 I CB 1.498 39.564 38.000 0.110 0.000 1.250 126 I HN 0.426 nan 8.210 nan 0.000 0.496 127 N N 0.832 119.565 118.700 0.056 0.000 2.382 127 N HA 0.346 4.950 4.740 -0.227 0.000 0.200 127 N C -0.453 175.074 175.510 0.028 0.000 1.122 127 N CA 0.452 53.522 53.050 0.035 0.000 0.870 127 N CB 0.692 39.189 38.487 0.017 0.000 1.176 127 N HN 0.654 nan 8.380 nan 0.000 0.474 128 M N 0.691 120.313 119.600 0.037 0.000 2.531 128 M HA 0.413 4.757 4.480 -0.227 0.000 0.286 128 M C -1.763 174.554 176.300 0.029 0.000 1.232 128 M CA -0.832 54.478 55.300 0.016 0.000 0.877 128 M CB 3.283 35.880 32.600 -0.004 0.000 1.726 128 M HN -0.171 nan 8.290 nan 0.000 0.463 129 L N 1.975 123.191 121.223 -0.011 0.000 2.470 129 L HA 0.790 4.994 4.340 -0.227 0.000 0.268 129 L C -1.808 175.009 176.870 -0.089 0.000 0.964 129 L CA -0.477 54.330 54.840 -0.056 0.000 0.839 129 L CB 2.274 44.285 42.059 -0.080 0.000 1.276 129 L HN 0.537 nan 8.230 nan 0.000 0.403 130 V N 3.869 123.696 119.914 -0.145 0.000 2.487 130 V HA 0.383 4.367 4.120 -0.227 0.000 0.298 130 V C -0.972 175.024 176.094 -0.162 0.000 1.028 130 V CA -0.612 61.611 62.300 -0.129 0.000 0.860 130 V CB 1.582 33.329 31.823 -0.128 0.000 0.991 130 V HN 0.836 nan 8.190 nan 0.000 0.427 131 H N 2.870 121.837 119.070 -0.170 0.000 2.623 131 H HA 0.509 4.925 4.556 -0.232 0.000 0.299 131 H C 0.145 175.409 175.328 -0.107 0.000 1.052 131 H CA 0.082 56.045 56.048 -0.141 0.000 1.231 131 H CB 1.309 31.010 29.762 -0.101 0.000 1.389 131 H HN 0.614 nan 8.280 nan 0.000 0.469 132 S N 6.296 121.860 115.700 -0.227 0.000 2.617 132 S HA 0.273 4.607 4.470 -0.227 0.000 0.237 132 S C -1.413 173.081 174.600 -0.177 0.000 1.142 132 S CA -0.671 57.456 58.200 -0.121 0.000 1.167 132 S CB -0.812 62.327 63.200 -0.101 0.000 1.068 132 S HN 0.600 nan 8.310 nan 0.000 0.470 133 L N -0.666 120.388 121.223 -0.281 0.000 2.415 133 L HA 1.129 5.333 4.340 -0.227 0.000 0.256 133 L C -0.814 175.949 176.870 -0.179 0.000 1.010 133 L CA -0.946 53.722 54.840 -0.287 0.000 0.826 133 L CB 1.448 43.270 42.059 -0.395 0.000 1.405 133 L HN 0.097 nan 8.230 nan 0.000 0.410 134 A N 1.205 123.911 122.820 -0.190 0.000 2.605 134 A HA 0.851 5.035 4.320 -0.227 0.000 0.294 134 A C -1.717 175.728 177.584 -0.230 0.000 1.062 134 A CA -0.448 51.507 52.037 -0.137 0.000 0.682 134 A CB 1.676 20.641 19.000 -0.059 0.000 1.278 134 A HN 0.812 nan 8.150 nan 0.000 0.410 135 N N -0.782 117.792 118.700 -0.209 0.000 2.710 135 N HA 0.810 5.414 4.740 -0.227 0.000 0.257 135 N C -1.548 173.857 175.510 -0.174 0.000 1.327 135 N CA 0.465 53.376 53.050 -0.233 0.000 0.861 135 N CB 2.325 40.617 38.487 -0.325 0.000 1.532 135 N HN 1.786 nan 8.380 nan 0.000 0.499 136 A N 1.694 124.420 122.820 -0.156 0.000 2.500 136 A HA 0.320 4.504 4.320 -0.227 0.000 0.288 136 A C 0.361 177.886 177.584 -0.098 0.000 1.045 136 A CA -0.497 51.460 52.037 -0.133 0.000 0.830 136 A CB 0.846 19.741 19.000 -0.175 0.000 1.337 136 A HN 0.666 nan 8.150 nan 0.000 0.400 137 K N 0.880 121.244 120.400 -0.061 0.000 2.103 137 K HA -0.120 4.064 4.320 -0.227 0.000 0.207 137 K C 0.456 177.031 176.600 -0.041 0.000 1.048 137 K CA 1.820 58.087 56.287 -0.033 0.000 0.930 137 K CB 0.186 32.679 32.500 -0.011 0.000 0.716 137 K HN 0.786 nan 8.250 nan 0.000 0.444 138 E N 0.750 120.920 120.200 -0.050 0.000 2.499 138 E HA 0.009 4.223 4.350 -0.227 0.000 0.207 138 E C 0.909 177.462 176.600 -0.079 0.000 1.034 138 E CA -0.194 56.178 56.400 -0.047 0.000 1.098 138 E CB 0.749 30.437 29.700 -0.020 0.000 1.148 138 E HN -0.011 nan 8.360 nan 0.000 0.447 139 V N 1.212 121.055 119.914 -0.118 0.000 2.453 139 V HA -0.305 3.679 4.120 -0.227 0.000 0.252 139 V C 1.907 177.903 176.094 -0.164 0.000 1.068 139 V CA 1.887 64.078 62.300 -0.182 0.000 1.070 139 V CB -0.050 31.636 31.823 -0.229 0.000 0.664 139 V HN 0.393 nan 8.190 nan 0.000 0.461 140 Q N 0.083 119.814 119.800 -0.116 0.000 2.364 140 Q HA -0.048 4.156 4.340 -0.227 0.000 0.207 140 Q C 0.756 176.716 176.000 -0.068 0.000 0.970 140 Q CA 0.796 56.544 55.803 -0.092 0.000 0.888 140 Q CB -0.108 28.593 28.738 -0.062 0.000 0.951 140 Q HN 0.627 nan 8.270 nan 0.000 0.469 141 K N 2.406 122.771 120.400 -0.058 0.000 2.130 141 K HA 0.119 4.303 4.320 -0.227 0.000 0.268 141 K C -0.387 176.194 176.600 -0.032 0.000 0.983 141 K CA -0.574 55.692 56.287 -0.035 0.000 0.893 141 K CB 0.849 33.337 32.500 -0.021 0.000 1.066 141 K HN 0.019 nan 8.250 nan 0.000 0.450 142 D N 1.384 121.775 120.400 -0.016 0.000 2.360 142 D HA -0.069 4.435 4.640 -0.227 0.000 0.242 142 D C 0.991 177.299 176.300 0.013 0.000 1.184 142 D CA -0.536 53.463 54.000 -0.002 0.000 0.930 142 D CB 0.594 41.398 40.800 0.007 0.000 1.161 142 D HN 0.285 nan 8.370 nan 0.000 0.447 143 L N 0.986 122.228 121.223 0.032 0.000 2.013 143 L HA -0.127 4.077 4.340 -0.227 0.000 0.212 143 L C 2.002 178.893 176.870 0.035 0.000 1.073 143 L CA 1.547 56.422 54.840 0.058 0.000 0.753 143 L CB -0.919 41.188 42.059 0.080 0.000 0.890 143 L HN 0.632 nan 8.230 nan 0.000 0.432 144 L N -0.243 120.990 121.223 0.017 0.000 2.187 144 L HA -0.196 4.008 4.340 -0.227 0.000 0.213 144 L C 1.626 178.492 176.870 -0.006 0.000 1.100 144 L CA 1.803 56.643 54.840 -0.001 0.000 0.765 144 L CB -0.766 41.293 42.059 0.000 0.000 0.904 144 L HN 0.465 nan 8.230 nan 0.000 0.437 145 N N -1.281 117.418 118.700 -0.000 0.000 2.214 145 N HA 0.089 4.693 4.740 -0.227 0.000 0.214 145 N C -0.173 175.338 175.510 0.002 0.000 1.132 145 N CA 0.088 53.136 53.050 -0.003 0.000 0.856 145 N CB 0.325 38.810 38.487 -0.004 0.000 1.020 145 N HN 0.270 nan 8.380 nan 0.000 0.509 146 T N 1.290 115.852 114.554 0.014 0.000 2.884 146 T HA 0.126 4.340 4.350 -0.227 0.000 0.298 146 T C 0.905 175.620 174.700 0.024 0.000 0.998 146 T CA -0.266 61.854 62.100 0.033 0.000 1.124 146 T CB 1.215 70.135 68.868 0.086 0.000 0.931 146 T HN 0.172 nan 8.240 nan 0.000 0.531 147 S N 3.150 118.865 115.700 0.027 0.000 2.614 147 S HA 0.268 4.602 4.470 -0.227 0.000 0.265 147 S C 1.404 176.028 174.600 0.039 0.000 1.303 147 S CA -0.832 57.378 58.200 0.016 0.000 1.000 147 S CB 0.966 64.174 63.200 0.013 0.000 0.935 147 S HN 0.768 nan 8.310 nan 0.000 0.551 148 R N 1.101 121.609 120.500 0.013 0.000 2.083 148 R HA -0.109 4.095 4.340 -0.227 0.000 0.237 148 R C 2.137 178.485 176.300 0.080 0.000 1.137 148 R CA 1.879 57.994 56.100 0.024 0.000 0.951 148 R CB -0.411 29.885 30.300 -0.006 0.000 0.851 148 R HN 0.786 nan 8.270 nan 0.000 0.434 149 K N -0.921 119.508 120.400 0.049 0.000 2.057 149 K HA -0.079 4.105 4.320 -0.227 0.000 0.207 149 K C 2.029 178.658 176.600 0.049 0.000 1.049 149 K CA 1.375 57.688 56.287 0.043 0.000 0.931 149 K CB -0.270 32.245 32.500 0.024 0.000 0.714 149 K HN 0.387 nan 8.250 nan 0.000 0.440 150 G N 0.269 109.101 108.800 0.053 0.000 2.421 150 G HA2 -0.299 3.525 3.960 -0.227 0.000 0.216 150 G HA3 -0.299 3.525 3.960 -0.227 0.000 0.216 150 G C 1.393 176.331 174.900 0.063 0.000 1.171 150 G CA 0.775 45.900 45.100 0.041 0.000 0.775 150 G HN 0.286 nan 8.290 nan 0.000 0.543 151 Y N 1.161 121.443 120.300 -0.029 0.000 2.097 151 Y HA -0.119 4.295 4.550 -0.226 0.000 0.282 151 Y C 2.651 178.537 175.900 -0.022 0.000 1.152 151 Y CA 1.700 59.784 58.100 -0.026 0.000 1.136 151 Y CB -0.245 38.203 38.460 -0.019 0.000 0.975 151 Y HN 0.103 nan 8.280 nan 0.000 0.498 152 L N -0.250 121.068 121.223 0.158 0.000 2.141 152 L HA -0.185 4.019 4.340 -0.227 0.000 0.209 152 L C 2.098 178.956 176.870 -0.020 0.000 1.094 152 L CA 1.613 56.489 54.840 0.059 0.000 0.763 152 L CB -0.612 41.498 42.059 0.086 0.000 0.908 152 L HN 0.254 nan 8.230 nan 0.000 0.437 153 D N 0.218 120.607 120.400 -0.019 0.000 2.117 153 D HA -0.194 4.310 4.640 -0.227 0.000 0.197 153 D C 2.195 178.448 176.300 -0.079 0.000 0.987 153 D CA 1.358 55.332 54.000 -0.042 0.000 0.829 153 D CB 0.169 40.950 40.800 -0.031 0.000 0.961 153 D HN 0.255 nan 8.370 nan 0.000 0.460 154 A N 0.224 122.975 122.820 -0.115 0.000 1.902 154 A HA -0.106 4.078 4.320 -0.227 0.000 0.217 154 A C 2.213 179.707 177.584 -0.150 0.000 1.181 154 A CA 0.894 52.837 52.037 -0.157 0.000 0.623 154 A CB -0.668 18.202 19.000 -0.216 0.000 0.818 154 A HN 0.330 nan 8.150 nan 0.000 0.443 155 L N -0.436 120.680 121.223 -0.179 0.000 2.093 155 L HA -0.101 4.103 4.340 -0.227 0.000 0.208 155 L C 2.836 179.700 176.870 -0.011 0.000 1.085 155 L CA 2.082 56.852 54.840 -0.117 0.000 0.755 155 L CB -1.304 40.672 42.059 -0.140 0.000 0.904 155 L HN 0.543 nan 8.230 nan 0.000 0.435 156 S N -0.144 115.550 115.700 -0.011 0.000 2.355 156 S HA -0.189 4.145 4.470 -0.227 0.000 0.222 156 S C 1.974 176.604 174.600 0.049 0.000 1.031 156 S CA 1.463 59.688 58.200 0.042 0.000 0.993 156 S CB 0.149 63.342 63.200 -0.012 0.000 0.859 156 S HN 0.235 nan 8.310 nan 0.000 0.453 157 K N 0.815 121.199 120.400 -0.026 0.000 2.167 157 K HA 0.244 4.428 4.320 -0.227 0.000 0.203 157 K C 2.179 178.767 176.600 -0.020 0.000 1.052 157 K CA 1.235 57.485 56.287 -0.063 0.000 0.956 157 K CB -0.141 32.278 32.500 -0.136 0.000 0.735 157 K HN 0.260 nan 8.250 nan 0.000 0.451 158 S N -0.925 114.770 115.700 -0.007 0.000 2.497 158 S HA 0.145 4.479 4.470 -0.227 0.000 0.218 158 S C 1.350 175.983 174.600 0.054 0.000 1.023 158 S CA 0.197 58.419 58.200 0.036 0.000 0.913 158 S CB 0.484 63.673 63.200 -0.019 0.000 0.800 158 S HN 0.114 nan 8.310 nan 0.000 0.505 159 S N 0.045 115.760 115.700 0.025 0.000 3.066 159 S HA 0.195 4.529 4.470 -0.227 0.000 0.235 159 S C 1.384 175.988 174.600 0.008 0.000 0.995 159 S CA -0.215 57.982 58.200 -0.006 0.000 0.835 159 S CB -0.741 62.461 63.200 0.003 0.000 0.814 159 S HN 0.439 nan 8.310 nan 0.000 0.594 160 Y N 4.063 124.357 120.300 -0.010 0.000 2.241 160 Y HA -0.244 4.174 4.550 -0.221 0.000 0.286 160 Y C 2.579 178.510 175.900 0.051 0.000 1.166 160 Y CA 1.528 59.638 58.100 0.016 0.000 1.203 160 Y CB -0.709 37.763 38.460 0.020 0.000 0.977 160 Y HN 0.396 nan 8.280 nan 0.000 0.529 161 S N -0.252 115.466 115.700 0.030 0.000 2.387 161 S HA -0.277 4.056 4.470 -0.227 0.000 0.230 161 S C 1.977 176.605 174.600 0.046 0.000 1.035 161 S CA 1.507 59.757 58.200 0.083 0.000 1.014 161 S CB -1.197 62.132 63.200 0.215 0.000 0.836 161 S HN 0.485 nan 8.310 nan 0.000 0.466 162 L N 1.464 122.620 121.223 -0.111 0.000 2.056 162 L HA 0.157 4.361 4.340 -0.227 0.000 0.207 162 L C 2.245 179.007 176.870 -0.181 0.000 1.078 162 L CA 1.472 56.157 54.840 -0.259 0.000 0.749 162 L CB -0.570 41.184 42.059 -0.508 0.000 0.901 162 L HN 0.340 nan 8.230 nan 0.000 0.433 163 I N -1.203 119.200 120.570 -0.278 0.000 2.226 163 I HA -0.283 3.751 4.170 -0.227 0.000 0.245 163 I C 2.674 178.640 176.117 -0.252 0.000 1.100 163 I CA 1.546 62.681 61.300 -0.275 0.000 1.374 163 I CB -0.513 37.280 38.000 -0.345 0.000 1.057 163 I HN 0.345 nan 8.210 nan 0.000 0.413 164 S N 0.727 116.196 115.700 -0.385 0.000 2.387 164 S HA -0.140 4.194 4.470 -0.227 0.000 0.226 164 S C 2.032 176.773 174.600 0.235 0.000 1.026 164 S CA 0.957 59.129 58.200 -0.047 0.000 0.972 164 S CB -0.298 62.914 63.200 0.021 0.000 0.814 164 S HN 0.305 nan 8.310 nan 0.000 0.477 165 L N 1.526 122.857 121.223 0.180 0.000 2.012 165 L HA -0.096 4.108 4.340 -0.227 0.000 0.210 165 L C 2.550 179.557 176.870 0.228 0.000 1.073 165 L CA 2.012 57.007 54.840 0.258 0.000 0.748 165 L CB -0.988 41.161 42.059 0.151 0.000 0.891 165 L HN 0.446 nan 8.230 nan 0.000 0.431 166 C N -0.614 118.733 119.300 0.078 0.000 2.429 166 C HA -0.174 4.150 4.460 -0.227 0.000 0.277 166 C C 2.800 177.804 174.990 0.023 0.000 1.262 166 C CA 1.146 60.185 59.018 0.035 0.000 1.733 166 C CB -0.949 26.772 27.740 -0.031 0.000 2.010 166 C HN 0.541 nan 8.230 nan 0.000 0.483 167 K N -0.595 119.807 120.400 0.004 0.000 2.057 167 K HA -0.125 4.059 4.320 -0.227 0.000 0.206 167 K C 1.714 178.212 176.600 -0.171 0.000 1.050 167 K CA 1.614 57.831 56.287 -0.117 0.000 0.935 167 K CB -0.234 32.162 32.500 -0.174 0.000 0.715 167 K HN 0.600 nan 8.250 nan 0.000 0.439 168 Y N -1.127 119.222 120.300 0.082 0.000 2.420 168 Y HA -0.031 4.361 4.550 -0.264 0.000 0.292 168 Y C 1.655 177.527 175.900 -0.048 0.000 1.119 168 Y CA 0.614 58.736 58.100 0.036 0.000 1.229 168 Y CB 0.186 38.702 38.460 0.094 0.000 1.026 168 Y HN -0.007 nan 8.280 nan 0.000 0.554 169 F N -2.219 117.768 119.950 0.062 0.000 2.569 169 F HA -0.056 4.427 4.527 -0.073 0.000 0.295 169 F C 2.229 177.977 175.800 -0.087 0.000 1.115 169 F CA 0.299 58.299 58.000 0.000 0.000 1.450 169 F CB -0.658 38.360 39.000 0.031 0.000 1.107 169 F HN -0.183 nan 8.300 nan 0.000 0.563 170 V N 0.897 120.787 119.914 -0.040 0.000 2.392 170 V HA -0.303 3.681 4.120 -0.227 0.000 0.249 170 V C 2.001 177.957 176.094 -0.231 0.000 1.059 170 V CA 2.225 64.363 62.300 -0.269 0.000 1.051 170 V CB -0.354 31.074 31.823 -0.658 0.000 0.658 170 V HN 0.348 nan 8.190 nan 0.000 0.455 171 N N 0.453 119.045 118.700 -0.181 0.000 2.459 171 N HA -0.015 4.589 4.740 -0.227 0.000 0.181 171 N C 1.368 176.796 175.510 -0.137 0.000 1.046 171 N CA 1.717 54.685 53.050 -0.136 0.000 0.904 171 N CB -0.072 38.331 38.487 -0.141 0.000 0.964 171 N HN 0.807 nan 8.380 nan 0.000 0.444 172 I N -3.189 117.303 120.570 -0.130 0.000 3.927 172 I HA 0.347 4.381 4.170 -0.227 0.000 0.332 172 I C -0.123 176.019 176.117 0.043 0.000 1.485 172 I CA -0.189 61.074 61.300 -0.062 0.000 1.131 172 I CB 0.110 38.023 38.000 -0.145 0.000 1.092 172 I HN -0.231 nan 8.210 nan 0.000 0.410 173 M N 1.200 120.820 119.600 0.033 0.000 2.528 173 M HA 0.512 4.855 4.480 -0.227 0.000 0.321 173 M C -0.363 175.967 176.300 0.049 0.000 1.153 173 M CA -0.589 54.746 55.300 0.060 0.000 0.951 173 M CB 2.326 34.963 32.600 0.062 0.000 1.705 173 M HN -0.002 nan 8.290 nan 0.000 0.451 174 K N 2.211 122.643 120.400 0.054 0.000 2.168 174 K HA 0.383 4.567 4.320 -0.227 0.000 0.258 174 K C -2.353 174.278 176.600 0.052 0.000 1.010 174 K CA -1.505 54.813 56.287 0.051 0.000 0.929 174 K CB 0.069 32.594 32.500 0.042 0.000 0.998 174 K HN 0.299 nan 8.250 nan 0.000 0.479 175 P HA -0.077 nan 4.420 nan 0.000 0.267 175 P C -0.782 176.538 177.300 0.034 0.000 1.200 175 P CA 0.439 63.573 63.100 0.056 0.000 0.772 175 P CB 0.585 32.313 31.700 0.048 0.000 0.855 176 Q N -1.923 117.894 119.800 0.029 0.000 2.424 176 Q HA -0.130 4.074 4.340 -0.227 0.000 0.234 176 Q C 0.132 176.134 176.000 0.003 0.000 0.748 176 Q CA 0.639 56.448 55.803 0.010 0.000 1.286 176 Q CB -2.218 26.521 28.738 0.002 0.000 1.494 176 Q HN 0.468 nan 8.270 nan 0.000 0.683 177 S N -0.181 115.528 115.700 0.014 0.000 2.606 177 S HA 0.434 4.768 4.470 -0.227 0.000 0.257 177 S C 0.134 174.731 174.600 -0.005 0.000 1.327 177 S CA 0.063 58.268 58.200 0.009 0.000 0.984 177 S CB 1.592 64.806 63.200 0.025 0.000 0.941 177 S HN 0.338 nan 8.310 nan 0.000 0.576 178 S N -0.211 115.480 115.700 -0.014 0.000 2.546 178 S HA 0.723 5.056 4.470 -0.227 0.000 0.274 178 S C -1.425 173.159 174.600 -0.027 0.000 1.121 178 S CA -0.784 57.398 58.200 -0.029 0.000 0.887 178 S CB 0.434 63.600 63.200 -0.056 0.000 1.094 178 S HN 0.535 nan 8.310 nan 0.000 0.474 179 I N 3.786 124.337 120.570 -0.033 0.000 2.647 179 I HA 0.583 4.617 4.170 -0.227 0.000 0.295 179 I C -1.089 175.002 176.117 -0.043 0.000 1.078 179 I CA -0.861 60.416 61.300 -0.038 0.000 1.048 179 I CB 2.003 39.981 38.000 -0.036 0.000 1.239 179 I HN 0.469 nan 8.210 nan 0.000 0.421 180 I N 3.820 124.363 120.570 -0.045 0.000 2.619 180 I HA 0.437 4.471 4.170 -0.227 0.000 0.292 180 I C -0.215 175.883 176.117 -0.030 0.000 1.100 180 I CA -0.191 61.083 61.300 -0.043 0.000 1.043 180 I CB 2.282 40.255 38.000 -0.045 0.000 1.239 180 I HN 0.747 nan 8.210 nan 0.000 0.420 181 S N 6.816 122.494 115.700 -0.037 0.000 2.667 181 S HA 0.830 5.164 4.470 -0.227 0.000 0.292 181 S C -1.117 173.472 174.600 -0.017 0.000 1.126 181 S CA -0.800 57.397 58.200 -0.006 0.000 0.881 181 S CB 2.312 65.449 63.200 -0.105 0.000 1.132 181 S HN 0.413 nan 8.310 nan 0.000 0.492 182 L N 1.385 122.624 121.223 0.027 0.000 2.322 182 L HA 0.683 4.887 4.340 -0.227 0.000 0.281 182 L C 0.219 177.107 176.870 0.029 0.000 1.014 182 L CA -0.453 54.383 54.840 -0.007 0.000 0.815 182 L CB 2.012 44.072 42.059 0.001 0.000 1.247 182 L HN 0.867 nan 8.230 nan 0.000 0.421 183 T N 0.683 115.238 114.554 0.002 0.000 2.773 183 T HA 0.605 4.818 4.350 -0.227 0.000 0.278 183 T C -1.862 172.912 174.700 0.124 0.000 1.011 183 T CA -0.298 61.833 62.100 0.051 0.000 1.014 183 T CB 1.611 70.472 68.868 -0.012 0.000 1.293 183 T HN 0.377 nan 8.240 nan 0.000 0.554 184 Y N 0.146 120.429 120.300 -0.029 0.000 2.492 184 Y HA 0.421 4.834 4.550 -0.228 0.000 0.346 184 Y C 0.675 176.557 175.900 -0.030 0.000 0.997 184 Y CA -1.060 57.009 58.100 -0.052 0.000 1.025 184 Y CB 1.533 39.913 38.460 -0.134 0.000 1.263 184 Y HN 0.902 nan 8.280 nan 0.000 0.454 185 H N 3.652 122.325 119.070 -0.662 0.000 2.518 185 H HA -0.027 4.393 4.556 -0.227 0.000 0.289 185 H C 1.762 176.826 175.328 -0.440 0.000 1.051 185 H CA 1.732 57.538 56.048 -0.403 0.000 1.280 185 H CB 0.115 29.728 29.762 -0.247 0.000 1.380 185 H HN 0.750 nan 8.280 nan 0.000 0.566 186 A N -0.184 122.193 122.820 -0.738 0.000 2.084 186 A HA -0.230 3.954 4.320 -0.227 0.000 0.221 186 A C 2.570 180.054 177.584 -0.166 0.000 1.161 186 A CA 1.697 53.498 52.037 -0.394 0.000 0.653 186 A CB -0.887 17.860 19.000 -0.423 0.000 0.802 186 A HN 0.660 nan 8.150 nan 0.000 0.457 187 S N -1.221 114.398 115.700 -0.135 0.000 2.400 187 S HA -0.196 4.138 4.470 -0.227 0.000 0.232 187 S C 1.737 176.278 174.600 -0.098 0.000 1.025 187 S CA 1.475 59.645 58.200 -0.049 0.000 0.993 187 S CB -0.191 62.999 63.200 -0.017 0.000 0.808 187 S HN 0.600 nan 8.310 nan 0.000 0.478 188 Q N 0.166 119.828 119.800 -0.231 0.000 2.431 188 Q HA 0.404 4.608 4.340 -0.227 0.000 0.244 188 Q C -0.054 175.775 176.000 -0.285 0.000 0.880 188 Q CA 0.709 56.366 55.803 -0.243 0.000 0.954 188 Q CB 0.399 28.986 28.738 -0.252 0.000 1.105 188 Q HN 0.424 nan 8.270 nan 0.000 0.558 189 K N 0.512 120.666 120.400 -0.410 0.000 2.469 189 K HA 0.429 4.613 4.320 -0.227 0.000 0.254 189 K C -0.764 175.742 176.600 -0.157 0.000 0.939 189 K CA -0.833 55.309 56.287 -0.243 0.000 0.812 189 K CB 2.879 35.242 32.500 -0.228 0.000 1.301 189 K HN -0.226 nan 8.250 nan 0.000 0.433 190 V N 2.158 122.039 119.914 -0.057 0.000 2.439 190 V HA 0.099 4.083 4.120 -0.227 0.000 0.271 190 V C 0.046 176.154 176.094 0.023 0.000 1.040 190 V CA -0.500 61.797 62.300 -0.005 0.000 1.002 190 V CB 0.874 32.708 31.823 0.018 0.000 1.000 190 V HN 0.354 nan 8.190 nan 0.000 0.477 191 V N 8.616 128.570 119.914 0.068 0.000 2.275 191 V HA 0.291 4.275 4.120 -0.227 0.000 0.272 191 V C -2.110 174.121 176.094 0.229 0.000 1.028 191 V CA -1.763 60.637 62.300 0.166 0.000 0.810 191 V CB 1.320 33.291 31.823 0.247 0.000 1.043 191 V HN 0.768 nan 8.190 nan 0.000 0.453 192 P HA 0.291 nan 4.420 nan 0.000 0.264 192 P C 1.041 178.467 177.300 0.210 0.000 1.193 192 P CA 1.097 64.284 63.100 0.145 0.000 0.763 192 P CB 0.874 32.624 31.700 0.084 0.000 0.810 193 G N 2.250 111.119 108.800 0.115 0.000 2.259 193 G HA2 -0.290 3.534 3.960 -0.227 0.000 0.217 193 G HA3 -0.290 3.534 3.960 -0.227 0.000 0.217 193 G C -0.062 174.723 174.900 -0.193 0.000 1.001 193 G CA -0.465 44.635 45.100 0.001 0.000 0.627 193 G HN 0.516 nan 8.290 nan 0.000 0.501 194 Y N 3.384 123.590 120.300 -0.157 0.000 2.623 194 Y HA 0.519 4.932 4.550 -0.228 0.000 0.341 194 Y C 1.199 177.049 175.900 -0.083 0.000 1.292 194 Y CA 0.160 58.165 58.100 -0.158 0.000 1.840 194 Y CB -0.280 38.226 38.460 0.078 0.000 1.865 194 Y HN 0.379 nan 8.280 nan 0.000 0.440 195 G N 0.365 109.036 108.800 -0.215 0.000 2.583 195 G HA2 0.435 4.259 3.960 -0.227 0.000 0.280 195 G HA3 0.435 4.259 3.960 -0.227 0.000 0.280 195 G C 0.740 175.535 174.900 -0.175 0.000 1.376 195 G CA -0.479 44.542 45.100 -0.132 0.000 1.043 195 G HN 0.925 nan 8.290 nan 0.000 0.538 196 G N -2.128 106.618 108.800 -0.089 0.000 2.168 196 G HA2 0.212 4.036 3.960 -0.227 0.000 0.257 196 G HA3 0.212 4.036 3.960 -0.227 0.000 0.257 196 G C 1.474 176.329 174.900 -0.076 0.000 0.997 196 G CA 1.239 46.294 45.100 -0.074 0.000 0.708 196 G HN 2.527 nan 8.290 nan 0.000 0.520 197 G N -1.804 106.969 108.800 -0.046 0.000 2.159 197 G HA2 -0.262 3.562 3.960 -0.227 0.000 0.256 197 G HA3 -0.262 3.562 3.960 -0.227 0.000 0.256 197 G C 1.266 176.044 174.900 -0.204 0.000 0.977 197 G CA 1.130 46.150 45.100 -0.133 0.000 0.652 197 G HN 0.631 nan 8.290 nan 0.000 0.531 198 M N 1.621 121.088 119.600 -0.221 0.000 2.117 198 M HA -0.087 4.256 4.480 -0.227 0.000 0.262 198 M C 2.917 179.239 176.300 0.036 0.000 1.065 198 M CA 2.414 57.556 55.300 -0.262 0.000 1.114 198 M CB -1.491 30.652 32.600 -0.762 0.000 1.361 198 M HN 0.767 nan 8.290 nan 0.000 0.408 199 S N 0.055 115.863 115.700 0.180 0.000 2.353 199 S HA -0.145 4.189 4.470 -0.227 0.000 0.222 199 S C 2.045 176.727 174.600 0.136 0.000 1.035 199 S CA 1.890 60.281 58.200 0.318 0.000 1.025 199 S CB -0.899 62.462 63.200 0.268 0.000 0.902 199 S HN 0.471 nan 8.310 nan 0.000 0.440 200 S N 3.189 118.922 115.700 0.056 0.000 2.359 200 S HA -0.005 4.329 4.470 -0.227 0.000 0.224 200 S C 2.382 176.955 174.600 -0.044 0.000 1.035 200 S CA 1.145 59.349 58.200 0.007 0.000 1.018 200 S CB -1.146 62.025 63.200 -0.048 0.000 0.876 200 S HN 0.826 nan 8.310 nan 0.000 0.448 201 A N 2.247 125.006 122.820 -0.101 0.000 1.908 201 A HA -0.164 4.020 4.320 -0.227 0.000 0.218 201 A C 2.098 179.683 177.584 0.002 0.000 1.181 201 A CA 1.471 53.463 52.037 -0.075 0.000 0.627 201 A CB -0.408 18.532 19.000 -0.101 0.000 0.818 201 A HN 0.252 nan 8.150 nan 0.000 0.445 202 K N -0.079 120.361 120.400 0.067 0.000 2.148 202 K HA 0.053 4.237 4.320 -0.227 0.000 0.204 202 K C 2.203 178.829 176.600 0.042 0.000 1.050 202 K CA 1.217 57.554 56.287 0.084 0.000 0.942 202 K CB -0.923 31.680 32.500 0.172 0.000 0.724 202 K HN 0.464 nan 8.250 nan 0.000 0.446 203 A N 1.549 124.393 122.820 0.040 0.000 1.877 203 A HA -0.106 4.078 4.320 -0.227 0.000 0.216 203 A C 2.432 180.027 177.584 0.018 0.000 1.186 203 A CA 2.194 54.246 52.037 0.025 0.000 0.620 203 A CB -0.673 18.346 19.000 0.031 0.000 0.822 203 A HN 0.284 nan 8.150 nan 0.000 0.443 204 A N -0.413 122.415 122.820 0.014 0.000 1.902 204 A HA -0.050 4.134 4.320 -0.227 0.000 0.217 204 A C 2.232 179.817 177.584 0.002 0.000 1.181 204 A CA 1.532 53.577 52.037 0.013 0.000 0.623 204 A CB -0.664 18.342 19.000 0.010 0.000 0.818 204 A HN 0.706 nan 8.150 nan 0.000 0.443 205 L N -0.415 120.801 121.223 -0.012 0.000 2.046 205 L HA -0.202 4.002 4.340 -0.227 0.000 0.208 205 L C 2.346 179.196 176.870 -0.034 0.000 1.077 205 L CA 2.178 56.994 54.840 -0.040 0.000 0.747 205 L CB -0.350 41.678 42.059 -0.051 0.000 0.896 205 L HN 0.499 nan 8.230 nan 0.000 0.432 206 E N -0.966 119.224 120.200 -0.017 0.000 2.106 206 E HA -0.206 4.007 4.350 -0.227 0.000 0.192 206 E C 2.236 178.836 176.600 0.000 0.000 0.984 206 E CA 1.227 57.619 56.400 -0.012 0.000 0.806 206 E CB -0.036 29.661 29.700 -0.004 0.000 0.750 206 E HN 0.486 nan 8.360 nan 0.000 0.458 207 S N 0.650 116.355 115.700 0.007 0.000 2.357 207 S HA -0.143 4.191 4.470 -0.227 0.000 0.221 207 S C 1.441 176.053 174.600 0.020 0.000 1.031 207 S CA 1.204 59.413 58.200 0.015 0.000 0.982 207 S CB -0.137 63.075 63.200 0.020 0.000 0.853 207 S HN 0.136 nan 8.310 nan 0.000 0.458 208 D N 0.851 121.261 120.400 0.016 0.000 2.178 208 D HA -0.049 4.455 4.640 -0.227 0.000 0.201 208 D C 1.952 178.264 176.300 0.020 0.000 0.980 208 D CA 1.203 55.217 54.000 0.023 0.000 0.842 208 D CB -0.827 39.974 40.800 0.002 0.000 0.948 208 D HN 0.382 nan 8.370 nan 0.000 0.472 209 T N 0.534 115.087 114.554 -0.002 0.000 2.746 209 T HA -0.120 4.093 4.350 -0.227 0.000 0.267 209 T C 1.988 176.703 174.700 0.024 0.000 1.039 209 T CA 0.912 63.009 62.100 -0.005 0.000 1.142 209 T CB 0.066 68.920 68.868 -0.023 0.000 0.866 209 T HN 0.169 nan 8.240 nan 0.000 0.444 210 R N 0.210 120.727 120.500 0.028 0.000 2.062 210 R HA -0.035 4.168 4.340 -0.227 0.000 0.231 210 R C 2.552 178.893 176.300 0.068 0.000 1.136 210 R CA 1.146 57.270 56.100 0.039 0.000 0.948 210 R CB -0.748 29.566 30.300 0.024 0.000 0.845 210 R HN 0.235 nan 8.270 nan 0.000 0.430 211 V N 1.708 121.669 119.914 0.079 0.000 2.343 211 V HA -0.238 3.746 4.120 -0.227 0.000 0.247 211 V C 2.353 178.599 176.094 0.253 0.000 1.051 211 V CA 1.672 64.054 62.300 0.137 0.000 1.036 211 V CB -0.462 31.452 31.823 0.152 0.000 0.654 211 V HN 0.287 nan 8.190 nan 0.000 0.451 212 L N 0.078 121.417 121.223 0.194 0.000 2.083 212 L HA -0.163 4.041 4.340 -0.227 0.000 0.209 212 L C 2.714 179.675 176.870 0.152 0.000 1.083 212 L CA 1.528 56.481 54.840 0.187 0.000 0.752 212 L CB -0.770 41.337 42.059 0.080 0.000 0.899 212 L HN 0.364 nan 8.230 nan 0.000 0.433 213 A N -0.660 122.222 122.820 0.104 0.000 1.902 213 A HA -0.286 3.898 4.320 -0.227 0.000 0.217 213 A C 2.192 179.820 177.584 0.074 0.000 1.181 213 A CA 1.526 53.607 52.037 0.073 0.000 0.623 213 A CB -0.897 18.135 19.000 0.053 0.000 0.818 213 A HN 0.505 nan 8.150 nan 0.000 0.443 214 Y N 0.137 120.410 120.300 -0.045 0.000 2.097 214 Y HA -0.344 4.072 4.550 -0.224 0.000 0.282 214 Y C 2.397 178.226 175.900 -0.118 0.000 1.152 214 Y CA 2.608 60.630 58.100 -0.130 0.000 1.136 214 Y CB -0.446 37.858 38.460 -0.260 0.000 0.975 214 Y HN 0.536 nan 8.280 nan 0.000 0.498 215 H N -0.536 118.507 119.070 -0.044 0.000 2.333 215 H HA -0.057 4.362 4.556 -0.227 0.000 0.302 215 H C 2.195 177.515 175.328 -0.013 0.000 1.075 215 H CA 1.808 57.793 56.048 -0.105 0.000 1.348 215 H CB -0.199 29.613 29.762 0.084 0.000 1.393 215 H HN 0.294 nan 8.280 nan 0.000 0.509 216 L N -0.265 121.078 121.223 0.199 0.000 2.093 216 L HA -0.074 4.130 4.340 -0.227 0.000 0.208 216 L C 2.721 179.673 176.870 0.137 0.000 1.085 216 L CA 0.945 55.924 54.840 0.232 0.000 0.755 216 L CB -0.597 41.535 42.059 0.121 0.000 0.904 216 L HN 0.396 nan 8.230 nan 0.000 0.435 217 G N -0.101 108.713 108.800 0.024 0.000 2.433 217 G HA2 -0.213 3.610 3.960 -0.227 0.000 0.216 217 G HA3 -0.213 3.610 3.960 -0.227 0.000 0.216 217 G C 1.746 176.600 174.900 -0.077 0.000 1.186 217 G CA 0.294 45.380 45.100 -0.024 0.000 0.779 217 G HN 0.138 nan 8.290 nan 0.000 0.543 218 R N 0.464 120.849 120.500 -0.193 0.000 2.090 218 R HA 0.046 4.250 4.340 -0.227 0.000 0.228 218 R C 2.020 178.191 176.300 -0.213 0.000 1.110 218 R CA 0.871 56.828 56.100 -0.238 0.000 0.973 218 R CB -0.551 29.488 30.300 -0.434 0.000 0.869 218 R HN 0.342 nan 8.270 nan 0.000 0.440 219 N N -0.663 117.887 118.700 -0.249 0.000 2.388 219 N HA -0.005 4.599 4.740 -0.227 0.000 0.176 219 N C 0.748 175.861 175.510 -0.660 0.000 1.062 219 N CA 0.779 53.537 53.050 -0.486 0.000 0.895 219 N CB 0.292 38.383 38.487 -0.659 0.000 1.018 219 N HN 0.300 nan 8.380 nan 0.000 0.456 220 Y N -0.182 120.094 120.300 -0.040 0.000 2.499 220 Y HA 0.296 4.732 4.550 -0.189 0.000 0.253 220 Y C 0.204 176.091 175.900 -0.023 0.000 1.105 220 Y CA -0.623 57.463 58.100 -0.024 0.000 1.240 220 Y CB 0.297 38.750 38.460 -0.013 0.000 1.289 220 Y HN -0.185 nan 8.280 nan 0.000 0.534 221 N N 1.496 120.239 118.700 0.072 0.000 2.710 221 N HA -0.214 4.390 4.740 -0.227 0.000 0.249 221 N C -0.631 174.914 175.510 0.058 0.000 1.059 221 N CA 0.996 54.071 53.050 0.041 0.000 0.720 221 N CB -1.108 37.389 38.487 0.018 0.000 0.983 221 N HN 0.405 nan 8.380 nan 0.000 0.544 222 I N 0.624 121.247 120.570 0.089 0.000 2.437 222 I HA 0.271 4.305 4.170 -0.227 0.000 0.298 222 I C 0.884 177.021 176.117 0.032 0.000 0.984 222 I CA -0.553 60.781 61.300 0.055 0.000 1.214 222 I CB 1.387 39.418 38.000 0.053 0.000 1.365 222 I HN -0.154 nan 8.210 nan 0.000 0.469 223 R N 5.508 126.013 120.500 0.007 0.000 2.720 223 R HA 0.769 4.973 4.340 -0.227 0.000 0.272 223 R C -0.976 175.317 176.300 -0.010 0.000 0.991 223 R CA -0.906 55.191 56.100 -0.005 0.000 1.010 223 R CB 2.406 32.692 30.300 -0.025 0.000 1.141 223 R HN 0.533 nan 8.270 nan 0.000 0.494 224 I N 1.223 121.788 120.570 -0.009 0.000 2.680 224 I HA 0.344 4.378 4.170 -0.227 0.000 0.291 224 I C -1.580 174.527 176.117 -0.018 0.000 1.244 224 I CA -0.529 60.761 61.300 -0.017 0.000 1.042 224 I CB 1.846 39.838 38.000 -0.013 0.000 1.277 224 I HN 0.673 nan 8.210 nan 0.000 0.423 225 N N 3.375 122.057 118.700 -0.029 0.000 2.697 225 N HA 0.475 5.079 4.740 -0.227 0.000 0.272 225 N C -1.491 173.994 175.510 -0.042 0.000 1.381 225 N CA -0.539 52.495 53.050 -0.027 0.000 0.797 225 N CB 2.402 40.877 38.487 -0.020 0.000 1.523 225 N HN 0.460 nan 8.380 nan 0.000 0.518 226 T N 0.268 114.793 114.554 -0.049 0.000 2.893 226 T HA 0.622 4.836 4.350 -0.227 0.000 0.293 226 T C -1.073 173.572 174.700 -0.092 0.000 1.027 226 T CA -0.484 61.575 62.100 -0.069 0.000 0.988 226 T CB 0.705 69.529 68.868 -0.072 0.000 1.043 226 T HN 0.282 nan 8.240 nan 0.000 0.461 227 I N 3.396 123.900 120.570 -0.109 0.000 2.312 227 I HA 0.322 4.356 4.170 -0.227 0.000 0.290 227 I C 0.475 176.472 176.117 -0.200 0.000 1.008 227 I CA -0.431 60.779 61.300 -0.149 0.000 1.226 227 I CB 1.732 39.644 38.000 -0.147 0.000 1.371 227 I HN 0.484 nan 8.210 nan 0.000 0.468 228 S N 6.103 121.609 115.700 -0.324 0.000 2.411 228 S HA 0.577 4.911 4.470 -0.227 0.000 0.304 228 S C 0.131 174.601 174.600 -0.217 0.000 1.098 228 S CA -0.662 57.310 58.200 -0.380 0.000 1.068 228 S CB -0.017 62.614 63.200 -0.947 0.000 1.032 228 S HN 0.638 nan 8.310 nan 0.000 0.511 229 A N 4.269 127.044 122.820 -0.075 0.000 2.302 229 A HA 0.744 4.928 4.320 -0.227 0.000 0.285 229 A C 0.875 178.573 177.584 0.189 0.000 1.105 229 A CA -0.251 51.761 52.037 -0.042 0.000 0.816 229 A CB 0.313 19.162 19.000 -0.251 0.000 1.067 229 A HN 0.894 nan 8.150 nan 0.000 0.489 230 G N 0.453 109.367 108.800 0.190 0.000 2.621 230 G HA2 0.531 4.355 3.960 -0.227 0.000 0.271 230 G HA3 0.531 4.355 3.960 -0.227 0.000 0.271 230 G C -2.505 172.563 174.900 0.281 0.000 1.236 230 G CA -1.215 44.038 45.100 0.254 0.000 0.958 230 G HN 0.603 nan 8.290 nan 0.000 0.512 231 P HA 0.270 nan 4.420 nan 0.000 0.276 231 P C -0.981 176.367 177.300 0.079 0.000 1.235 231 P CA -0.188 62.978 63.100 0.110 0.000 0.772 231 P CB 1.536 33.269 31.700 0.055 0.000 0.871 232 L N 2.781 123.999 121.223 -0.009 0.000 2.408 232 L HA 0.428 4.632 4.340 -0.227 0.000 0.268 232 L C 0.275 177.076 176.870 -0.115 0.000 0.986 232 L CA -0.736 54.023 54.840 -0.135 0.000 0.820 232 L CB 2.089 43.848 42.059 -0.499 0.000 1.303 232 L HN 0.182 nan 8.230 nan 0.000 0.411 233 K N 3.084 123.437 120.400 -0.078 0.000 2.278 233 K HA 0.267 4.451 4.320 -0.227 0.000 0.237 233 K C -0.045 176.512 176.600 -0.072 0.000 1.229 233 K CA -0.079 56.182 56.287 -0.042 0.000 1.155 233 K CB -0.091 32.405 32.500 -0.006 0.000 1.590 233 K HN 0.788 nan 8.250 nan 0.000 0.290 234 S N 1.018 116.655 115.700 -0.104 0.000 2.652 234 S HA 0.166 4.500 4.470 -0.227 0.000 0.267 234 S C 1.230 175.797 174.600 -0.055 0.000 1.201 234 S CA -0.719 57.415 58.200 -0.110 0.000 0.996 234 S CB 1.357 64.466 63.200 -0.152 0.000 1.054 234 S HN 0.663 nan 8.310 nan 0.000 0.561 235 R N 0.196 120.667 120.500 -0.049 0.000 2.062 235 R HA -0.026 4.178 4.340 -0.227 0.000 0.231 235 R C 2.453 178.744 176.300 -0.015 0.000 1.136 235 R CA 1.527 57.616 56.100 -0.018 0.000 0.948 235 R CB -1.261 29.037 30.300 -0.005 0.000 0.845 235 R HN 0.798 nan 8.270 nan 0.000 0.430 236 A N 0.668 123.467 122.820 -0.035 0.000 1.948 236 A HA -0.174 4.010 4.320 -0.227 0.000 0.220 236 A C 2.378 179.943 177.584 -0.031 0.000 1.177 236 A CA 1.947 53.956 52.037 -0.045 0.000 0.636 236 A CB -0.976 17.981 19.000 -0.072 0.000 0.815 236 A HN 0.594 nan 8.150 nan 0.000 0.449 237 A N -0.364 122.447 122.820 -0.014 0.000 1.873 237 A HA -0.090 4.094 4.320 -0.227 0.000 0.215 237 A C 2.413 180.031 177.584 0.057 0.000 1.186 237 A CA 2.460 54.517 52.037 0.033 0.000 0.616 237 A CB -1.417 17.601 19.000 0.031 0.000 0.823 237 A HN 0.823 nan 8.150 nan 0.000 0.442 238 T N -2.419 112.157 114.554 0.036 0.000 3.007 238 T HA 0.195 4.409 4.350 -0.227 0.000 0.270 238 T C 1.690 176.407 174.700 0.027 0.000 1.107 238 T CA 1.291 63.420 62.100 0.047 0.000 1.118 238 T CB -0.291 68.609 68.868 0.054 0.000 0.889 238 T HN 0.512 nan 8.240 nan 0.000 0.506 239 A N 1.349 124.174 122.820 0.009 0.000 2.067 239 A HA 0.372 4.556 4.320 -0.227 0.000 0.217 239 A C 1.315 178.878 177.584 -0.035 0.000 1.156 239 A CA -0.036 51.998 52.037 -0.005 0.000 0.683 239 A CB -0.662 18.334 19.000 -0.007 0.000 0.808 239 A HN 0.634 nan 8.150 nan 0.000 0.455 240 I N 1.964 122.503 120.570 -0.051 0.000 2.593 240 I HA -0.005 4.028 4.170 -0.227 0.000 0.304 240 I C -0.193 175.883 176.117 -0.068 0.000 1.176 240 I CA 0.173 61.410 61.300 -0.106 0.000 1.533 240 I CB -1.531 36.346 38.000 -0.204 0.000 1.492 240 I HN 0.469 nan 8.210 nan 0.000 0.704 284 T N 3.137 117.457 114.554 -0.390 0.000 2.881 284 T HA 0.152 4.366 4.350 -0.227 0.000 0.278 284 T C 0.482 175.181 174.700 -0.001 0.000 0.982 284 T CA 0.126 62.023 62.100 -0.339 0.000 0.989 284 T CB 1.103 69.683 68.868 -0.480 0.000 1.058 284 T HN 0.445 nan 8.240 nan 0.000 0.529 285 F N 1.039 120.948 119.950 -0.069 0.000 2.063 285 F HA -0.266 4.125 4.527 -0.227 0.000 0.297 285 F C 1.954 177.812 175.800 0.096 0.000 1.099 285 F CA 1.784 59.804 58.000 0.032 0.000 1.220 285 F CB -0.350 38.662 39.000 0.020 0.000 0.972 285 F HN 0.466 nan 8.300 nan 0.000 0.487 286 I N 0.934 121.582 120.570 0.130 0.000 2.315 286 I HA -0.255 3.779 4.170 -0.227 0.000 0.248 286 I C 2.019 178.115 176.117 -0.034 0.000 1.117 286 I CA 1.713 63.016 61.300 0.005 0.000 1.404 286 I CB -0.903 37.177 38.000 0.133 0.000 1.071 286 I HN 0.189 nan 8.210 nan 0.000 0.419 287 D N -0.560 119.862 120.400 0.037 0.000 2.097 287 D HA -0.277 4.227 4.640 -0.227 0.000 0.195 287 D C 2.037 178.378 176.300 0.069 0.000 0.989 287 D CA 1.664 55.708 54.000 0.073 0.000 0.827 287 D CB -0.528 40.359 40.800 0.146 0.000 0.966 287 D HN 0.468 nan 8.370 nan 0.000 0.456 288 Y N 1.715 121.984 120.300 -0.052 0.000 2.181 288 Y HA -0.176 4.238 4.550 -0.227 0.000 0.288 288 Y C 2.285 178.155 175.900 -0.051 0.000 1.146 288 Y CA 1.689 59.767 58.100 -0.036 0.000 1.164 288 Y CB -0.332 38.090 38.460 -0.063 0.000 0.982 288 Y HN -0.056 nan 8.280 nan 0.000 0.515 289 A N 0.515 123.238 122.820 -0.163 0.000 1.877 289 A HA -0.181 4.003 4.320 -0.227 0.000 0.216 289 A C 2.312 179.840 177.584 -0.093 0.000 1.186 289 A CA 2.044 53.952 52.037 -0.216 0.000 0.620 289 A CB -1.148 17.638 19.000 -0.356 0.000 0.822 289 A HN 0.571 nan 8.150 nan 0.000 0.443 290 I N -0.893 119.638 120.570 -0.065 0.000 2.179 290 I HA -0.265 3.769 4.170 -0.227 0.000 0.242 290 I C 2.602 178.697 176.117 -0.037 0.000 1.088 290 I CA 1.899 63.186 61.300 -0.021 0.000 1.357 290 I CB -0.353 37.642 38.000 -0.008 0.000 1.051 290 I HN 0.476 nan 8.210 nan 0.000 0.409 291 E N -0.018 120.142 120.200 -0.066 0.000 2.150 291 E HA -0.264 3.950 4.350 -0.227 0.000 0.193 291 E C 2.150 178.666 176.600 -0.140 0.000 0.985 291 E CA 1.015 57.362 56.400 -0.089 0.000 0.814 291 E CB -0.068 29.594 29.700 -0.063 0.000 0.752 291 E HN 0.459 nan 8.360 nan 0.000 0.466 292 Y N 0.304 120.420 120.300 -0.308 0.000 2.200 292 Y HA -0.215 4.198 4.550 -0.227 0.000 0.290 292 Y C 2.621 178.495 175.900 -0.043 0.000 1.137 292 Y CA 1.837 59.805 58.100 -0.219 0.000 1.163 292 Y CB -0.360 37.839 38.460 -0.433 0.000 0.988 292 Y HN -0.010 nan 8.280 nan 0.000 0.518 293 S N -0.121 115.636 115.700 0.095 0.000 2.356 293 S HA -0.212 4.122 4.470 -0.227 0.000 0.223 293 S C 1.827 176.408 174.600 -0.031 0.000 1.032 293 S CA 1.782 60.030 58.200 0.079 0.000 1.005 293 S CB -0.345 62.910 63.200 0.092 0.000 0.867 293 S HN 0.655 nan 8.310 nan 0.000 0.449 294 E N 0.293 120.451 120.200 -0.070 0.000 2.204 294 E HA -0.109 4.105 4.350 -0.227 0.000 0.194 294 E C 2.082 178.574 176.600 -0.181 0.000 0.989 294 E CA 0.737 57.081 56.400 -0.094 0.000 0.824 294 E CB -0.029 29.627 29.700 -0.074 0.000 0.756 294 E HN 0.478 nan 8.360 nan 0.000 0.477 295 K N -0.023 120.190 120.400 -0.312 0.000 2.098 295 K HA -0.067 4.117 4.320 -0.227 0.000 0.203 295 K C 1.163 177.385 176.600 -0.629 0.000 1.051 295 K CA 1.001 56.955 56.287 -0.555 0.000 0.957 295 K CB 0.184 32.173 32.500 -0.851 0.000 0.738 295 K HN 0.110 nan 8.250 nan 0.000 0.447 296 Y N -0.099 120.004 120.300 -0.328 0.000 2.442 296 Y HA 0.376 4.790 4.550 -0.227 0.000 0.250 296 Y C 0.536 176.354 175.900 -0.137 0.000 1.113 296 Y CA -0.519 57.404 58.100 -0.296 0.000 1.273 296 Y CB 0.661 38.779 38.460 -0.569 0.000 1.138 296 Y HN 0.003 nan 8.280 nan 0.000 0.522 297 A N 1.621 124.453 122.820 0.020 0.000 2.520 297 A HA 0.072 4.256 4.320 -0.227 0.000 0.235 297 A C -1.447 176.145 177.584 0.013 0.000 1.065 297 A CA -0.948 51.108 52.037 0.031 0.000 0.764 297 A CB -0.126 18.890 19.000 0.026 0.000 1.002 297 A HN 0.129 nan 8.150 nan 0.000 0.502 298 P HA -0.115 nan 4.420 nan 0.000 0.216 298 P C -0.098 177.203 177.300 0.001 0.000 1.154 298 P CA 1.221 64.327 63.100 0.009 0.000 0.865 298 P CB -0.019 31.683 31.700 0.004 0.000 0.789 299 L N -0.554 120.669 121.223 0.000 0.000 2.276 299 L HA 0.320 4.524 4.340 -0.227 0.000 0.286 299 L C 1.495 178.360 176.870 -0.009 0.000 1.024 299 L CA -0.510 54.328 54.840 -0.004 0.000 0.826 299 L CB 1.526 43.586 42.059 0.001 0.000 1.211 299 L HN -0.174 nan 8.230 nan 0.000 0.422 300 R N 1.213 121.700 120.500 -0.021 0.000 2.240 300 R HA -0.020 4.184 4.340 -0.227 0.000 0.203 300 R C 0.595 176.878 176.300 -0.027 0.000 1.011 300 R CA 0.029 56.107 56.100 -0.038 0.000 1.007 300 R CB 0.160 30.425 30.300 -0.057 0.000 0.911 300 R HN 0.671 nan 8.270 nan 0.000 0.468 301 Q N 2.330 122.121 119.800 -0.014 0.000 2.352 301 Q HA -0.107 4.097 4.340 -0.227 0.000 0.326 301 Q C -0.522 175.479 176.000 0.002 0.000 1.135 301 Q CA 0.549 56.349 55.803 -0.006 0.000 1.000 301 Q CB 0.417 29.156 28.738 0.002 0.000 1.237 301 Q HN -0.061 nan 8.270 nan 0.000 0.409 302 K N 2.022 122.425 120.400 0.005 0.000 2.451 302 K HA 0.070 4.253 4.320 -0.227 0.000 0.280 302 K C -0.615 176.004 176.600 0.032 0.000 1.020 302 K CA -0.432 55.863 56.287 0.014 0.000 1.008 302 K CB 0.369 32.876 32.500 0.011 0.000 0.917 302 K HN 0.589 nan 8.250 nan 0.000 0.478 303 L N 6.628 127.880 121.223 0.047 0.000 2.313 303 L HA 0.261 4.465 4.340 -0.227 0.000 0.282 303 L C -0.974 175.953 176.870 0.094 0.000 1.092 303 L CA 0.123 55.011 54.840 0.079 0.000 0.831 303 L CB 0.432 42.554 42.059 0.106 0.000 1.159 303 L HN 0.559 nan 8.230 nan 0.000 0.442 304 L N 3.688 124.974 121.223 0.105 0.000 2.375 304 L HA 0.421 4.625 4.340 -0.227 0.000 0.268 304 L C 1.519 178.507 176.870 0.197 0.000 1.058 304 L CA -0.271 54.635 54.840 0.109 0.000 0.803 304 L CB 1.544 43.654 42.059 0.085 0.000 1.212 304 L HN 0.796 nan 8.230 nan 0.000 0.451 305 S N -1.500 114.301 115.700 0.168 0.000 2.442 305 S HA -0.171 4.163 4.470 -0.227 0.000 0.236 305 S C 1.539 176.307 174.600 0.279 0.000 1.007 305 S CA 1.592 59.966 58.200 0.291 0.000 0.965 305 S CB -0.271 63.005 63.200 0.126 0.000 0.773 305 S HN 0.786 nan 8.310 nan 0.000 0.504 306 T N 1.271 115.926 114.554 0.167 0.000 3.054 306 T HA 0.041 4.255 4.350 -0.227 0.000 0.259 306 T C 1.172 175.921 174.700 0.081 0.000 1.092 306 T CA 0.753 62.917 62.100 0.108 0.000 1.121 306 T CB -0.433 68.488 68.868 0.089 0.000 0.912 306 T HN 0.398 nan 8.240 nan 0.000 0.489 307 D N 1.199 121.654 120.400 0.091 0.000 2.144 307 D HA -0.032 4.472 4.640 -0.227 0.000 0.199 307 D C 1.852 178.171 176.300 0.031 0.000 0.984 307 D CA 0.882 54.916 54.000 0.057 0.000 0.834 307 D CB -0.087 40.750 40.800 0.062 0.000 0.955 307 D HN 0.358 nan 8.370 nan 0.000 0.465 308 I N 1.173 121.761 120.570 0.030 0.000 2.315 308 I HA -0.090 3.944 4.170 -0.227 0.000 0.248 308 I C 2.535 178.631 176.117 -0.035 0.000 1.117 308 I CA 0.901 62.153 61.300 -0.080 0.000 1.404 308 I CB -0.724 37.071 38.000 -0.342 0.000 1.071 308 I HN -0.026 nan 8.210 nan 0.000 0.419 309 G N -0.719 108.097 108.800 0.026 0.000 2.442 309 G HA2 -0.228 3.596 3.960 -0.227 0.000 0.219 309 G HA3 -0.228 3.596 3.960 -0.227 0.000 0.219 309 G C 1.795 176.707 174.900 0.019 0.000 1.141 309 G CA 1.101 46.214 45.100 0.022 0.000 0.763 309 G HN 0.416 nan 8.290 nan 0.000 0.554 310 S N -0.211 115.505 115.700 0.026 0.000 2.383 310 S HA -0.059 4.275 4.470 -0.227 0.000 0.227 310 S C 2.480 177.118 174.600 0.063 0.000 1.026 310 S CA 1.038 59.259 58.200 0.035 0.000 0.981 310 S CB -0.096 63.116 63.200 0.020 0.000 0.818 310 S HN 0.194 nan 8.310 nan 0.000 0.472 311 V N 1.934 121.876 119.914 0.046 0.000 2.379 311 V HA -0.084 3.900 4.120 -0.227 0.000 0.245 311 V C 2.638 178.805 176.094 0.121 0.000 1.044 311 V CA 1.472 63.824 62.300 0.086 0.000 1.036 311 V CB -1.169 30.673 31.823 0.031 0.000 0.664 311 V HN 0.510 nan 8.190 nan 0.000 0.453 312 A N -0.307 122.538 122.820 0.043 0.000 1.908 312 A HA -0.254 3.930 4.320 -0.227 0.000 0.218 312 A C 2.568 180.169 177.584 0.028 0.000 1.181 312 A CA 2.294 54.341 52.037 0.016 0.000 0.627 312 A CB -0.824 18.163 19.000 -0.022 0.000 0.818 312 A HN 0.494 nan 8.150 nan 0.000 0.445 313 S N -1.619 114.109 115.700 0.046 0.000 2.382 313 S HA -0.164 4.170 4.470 -0.227 0.000 0.228 313 S C 1.756 176.402 174.600 0.076 0.000 1.027 313 S CA 1.559 59.785 58.200 0.044 0.000 0.991 313 S CB -0.539 62.688 63.200 0.045 0.000 0.823 313 S HN 0.614 nan 8.310 nan 0.000 0.469 314 F N 1.649 121.589 119.950 -0.017 0.000 2.128 314 F HA 0.112 4.505 4.527 -0.223 0.000 0.295 314 F C 1.780 177.573 175.800 -0.013 0.000 1.100 314 F CA 1.328 59.320 58.000 -0.012 0.000 1.260 314 F CB -0.238 38.755 39.000 -0.011 0.000 1.009 314 F HN 0.166 nan 8.300 nan 0.000 0.476 315 L N 0.167 121.325 121.223 -0.110 0.000 2.201 315 L HA -0.186 4.018 4.340 -0.227 0.000 0.212 315 L C 2.146 178.900 176.870 -0.193 0.000 1.105 315 L CA 0.863 55.575 54.840 -0.212 0.000 0.775 315 L CB -0.546 41.493 42.059 -0.033 0.000 0.913 315 L HN 0.272 nan 8.230 nan 0.000 0.440 316 L N -0.987 120.163 121.223 -0.123 0.000 2.418 316 L HA 0.018 4.221 4.340 -0.227 0.000 0.218 316 L C 1.474 178.281 176.870 -0.104 0.000 1.125 316 L CA -0.137 54.649 54.840 -0.091 0.000 0.835 316 L CB -0.220 41.808 42.059 -0.051 0.000 0.953 316 L HN 0.281 nan 8.230 nan 0.000 0.454 317 S N -0.990 114.620 115.700 -0.149 0.000 2.693 317 S HA 0.261 4.595 4.470 -0.227 0.000 0.276 317 S C 0.936 175.431 174.600 -0.175 0.000 1.192 317 S CA -0.762 57.361 58.200 -0.129 0.000 0.994 317 S CB 1.166 64.310 63.200 -0.092 0.000 1.012 317 S HN 0.100 nan 8.310 nan 0.000 0.550 318 R N 0.254 120.687 120.500 -0.112 0.000 2.339 318 R HA 0.036 4.240 4.340 -0.227 0.000 0.199 318 R C 1.228 177.457 176.300 -0.119 0.000 1.018 318 R CA 0.420 56.460 56.100 -0.100 0.000 1.036 318 R CB -0.152 30.118 30.300 -0.050 0.000 0.899 318 R HN 0.644 nan 8.270 nan 0.000 0.473 319 E N 0.357 120.462 120.200 -0.158 0.000 2.204 319 E HA -0.099 4.115 4.350 -0.227 0.000 0.194 319 E C 1.299 177.740 176.600 -0.266 0.000 0.989 319 E CA 1.263 57.594 56.400 -0.113 0.000 0.824 319 E CB 0.088 29.817 29.700 0.048 0.000 0.756 319 E HN 0.264 nan 8.360 nan 0.000 0.477 320 S N 0.539 115.893 115.700 -0.578 0.000 2.583 320 S HA 0.115 4.449 4.470 -0.227 0.000 0.239 320 S C 1.428 175.898 174.600 -0.216 0.000 0.966 320 S CA -0.462 57.416 58.200 -0.537 0.000 0.973 320 S CB -0.110 62.550 63.200 -0.900 0.000 0.794 320 S HN 0.242 nan 8.310 nan 0.000 0.463 321 R N 0.843 121.259 120.500 -0.140 0.000 2.241 321 R HA 0.141 4.345 4.340 -0.227 0.000 0.224 321 R C 1.494 177.767 176.300 -0.045 0.000 1.101 321 R CA 1.259 57.309 56.100 -0.083 0.000 0.995 321 R CB -0.534 29.732 30.300 -0.057 0.000 0.870 321 R HN 0.404 nan 8.270 nan 0.000 0.463 322 A N 1.148 123.951 122.820 -0.027 0.000 2.345 322 A HA 0.331 4.515 4.320 -0.227 0.000 0.225 322 A C 0.415 178.001 177.584 0.003 0.000 1.243 322 A CA -0.392 51.642 52.037 -0.004 0.000 0.875 322 A CB 0.123 19.130 19.000 0.010 0.000 0.929 322 A HN 0.239 nan 8.150 nan 0.000 0.502 323 I N 0.022 120.586 120.570 -0.010 0.000 2.339 323 I HA 0.449 4.483 4.170 -0.227 0.000 0.290 323 I C -0.031 176.080 176.117 -0.011 0.000 0.994 323 I CA -0.216 61.086 61.300 0.003 0.000 1.191 323 I CB 1.912 39.923 38.000 0.019 0.000 1.343 323 I HN 0.025 nan 8.210 nan 0.000 0.458 324 T N 3.185 117.741 114.554 0.004 0.000 2.853 324 T HA 0.540 4.754 4.350 -0.227 0.000 0.311 324 T C 0.444 175.153 174.700 0.016 0.000 1.307 324 T CA 0.341 62.444 62.100 0.004 0.000 1.019 324 T CB 1.586 70.457 68.868 0.004 0.000 1.264 324 T HN 0.977 nan 8.240 nan 0.000 0.497 325 G N 2.303 111.112 108.800 0.015 0.000 2.155 325 G HA2 -0.184 3.640 3.960 -0.227 0.000 0.257 325 G HA3 -0.184 3.640 3.960 -0.227 0.000 0.257 325 G C -0.023 174.888 174.900 0.017 0.000 0.983 325 G CA 0.390 45.502 45.100 0.020 0.000 0.676 325 G HN 0.705 nan 8.290 nan 0.000 0.528 326 Q N 0.233 120.042 119.800 0.015 0.000 2.214 326 Q HA 0.570 4.774 4.340 -0.227 0.000 0.251 326 Q C -0.040 175.963 176.000 0.006 0.000 0.936 326 Q CA -0.086 55.731 55.803 0.022 0.000 0.894 326 Q CB 1.354 30.112 28.738 0.034 0.000 1.252 326 Q HN 0.194 nan 8.270 nan 0.000 0.448 327 T N 2.681 117.243 114.554 0.012 0.000 2.743 327 T HA 0.456 4.669 4.350 -0.227 0.000 0.292 327 T C 0.089 174.782 174.700 -0.011 0.000 0.972 327 T CA -0.440 61.638 62.100 -0.037 0.000 0.967 327 T CB 0.295 69.139 68.868 -0.040 0.000 0.926 327 T HN 0.241 nan 8.240 nan 0.000 0.459 328 I N 3.860 124.394 120.570 -0.060 0.000 2.362 328 I HA 0.275 4.309 4.170 -0.227 0.000 0.289 328 I C -0.397 175.671 176.117 -0.081 0.000 0.994 328 I CA -1.083 60.222 61.300 0.008 0.000 1.158 328 I CB 0.938 38.955 38.000 0.028 0.000 1.315 328 I HN 0.644 nan 8.210 nan 0.000 0.451 329 Y N 5.206 125.493 120.300 -0.021 0.000 2.486 329 Y HA 0.236 4.651 4.550 -0.225 0.000 0.348 329 Y C 0.552 176.430 175.900 -0.037 0.000 1.000 329 Y CA -0.216 57.861 58.100 -0.039 0.000 1.253 329 Y CB 0.914 39.333 38.460 -0.068 0.000 1.140 329 Y HN 0.236 nan 8.280 nan 0.000 0.526 330 V N 4.240 124.173 119.914 0.032 0.000 2.235 330 V HA 0.198 4.182 4.120 -0.227 0.000 0.266 330 V C -0.439 175.679 176.094 0.040 0.000 1.055 330 V CA -0.531 61.779 62.300 0.016 0.000 0.844 330 V CB 0.465 32.261 31.823 -0.045 0.000 1.097 330 V HN 0.876 nan 8.190 nan 0.000 0.453 331 D N 1.606 122.054 120.400 0.081 0.000 2.783 331 D HA 0.061 4.565 4.640 -0.227 0.000 0.306 331 D C 0.429 176.774 176.300 0.076 0.000 1.633 331 D CA -0.502 53.558 54.000 0.101 0.000 0.796 331 D CB -0.319 40.568 40.800 0.145 0.000 1.230 331 D HN 0.240 nan 8.370 nan 0.000 0.441 332 N N 0.816 119.548 118.700 0.053 0.000 2.713 332 N HA -0.168 4.436 4.740 -0.227 0.000 0.251 332 N C 1.276 176.799 175.510 0.021 0.000 1.117 332 N CA 1.746 54.816 53.050 0.034 0.000 0.770 332 N CB -1.523 36.985 38.487 0.035 0.000 1.137 332 N HN 0.822 nan 8.380 nan 0.000 0.566 333 G N -1.059 107.750 108.800 0.014 0.000 2.162 333 G HA2 -0.372 3.452 3.960 -0.227 0.000 0.260 333 G HA3 -0.372 3.452 3.960 -0.227 0.000 0.260 333 G C 0.891 175.773 174.900 -0.031 0.000 0.976 333 G CA 0.638 45.726 45.100 -0.020 0.000 0.655 333 G HN 0.468 nan 8.290 nan 0.000 0.533 334 L N 2.063 123.286 121.223 0.001 0.000 2.042 334 L HA -0.077 4.127 4.340 -0.227 0.000 0.210 334 L C 2.572 179.412 176.870 -0.051 0.000 1.076 334 L CA 3.176 58.029 54.840 0.023 0.000 0.749 334 L CB -0.848 41.263 42.059 0.088 0.000 0.893 334 L HN 0.689 nan 8.230 nan 0.000 0.432 335 N N 0.305 118.890 118.700 -0.191 0.000 2.334 335 N HA -0.268 4.336 4.740 -0.227 0.000 0.187 335 N C 1.805 177.133 175.510 -0.302 0.000 1.016 335 N CA 2.046 54.821 53.050 -0.459 0.000 0.879 335 N CB -0.983 36.925 38.487 -0.967 0.000 0.965 335 N HN 0.719 nan 8.380 nan 0.000 0.438 336 I N -3.593 116.862 120.570 -0.192 0.000 3.059 336 I HA 0.122 4.156 4.170 -0.227 0.000 0.270 336 I C 0.143 176.237 176.117 -0.039 0.000 1.238 336 I CA 0.002 61.226 61.300 -0.127 0.000 1.478 336 I CB -0.121 37.815 38.000 -0.107 0.000 1.097 336 I HN -0.006 nan 8.210 nan 0.000 0.455 337 M N 0.425 120.028 119.600 0.004 0.000 2.250 337 M HA 0.168 4.512 4.480 -0.227 0.000 0.344 337 M C 0.323 176.718 176.300 0.158 0.000 1.150 337 M CA -0.119 55.219 55.300 0.064 0.000 1.147 337 M CB 0.951 33.590 32.600 0.065 0.000 1.498 337 M HN 0.146 nan 8.290 nan 0.000 0.461 338 F N 2.043 121.972 119.950 -0.035 0.000 2.479 338 F HA 0.391 4.782 4.527 -0.227 0.000 0.280 338 F C 0.096 175.877 175.800 -0.031 0.000 0.982 338 F CA 0.379 58.361 58.000 -0.030 0.000 1.276 338 F CB 0.308 39.285 39.000 -0.038 0.000 1.137 338 F HN 0.355 nan 8.300 nan 0.000 0.660 339 L N 2.087 123.235 121.223 -0.124 0.000 2.307 339 L HA 0.397 4.601 4.340 -0.227 0.000 0.284 339 L C -2.121 174.645 176.870 -0.174 0.000 1.023 339 L CA -2.071 52.611 54.840 -0.264 0.000 0.810 339 L CB 0.983 42.893 42.059 -0.248 0.000 1.231 339 L HN -0.044 nan 8.230 nan 0.000 0.423 340 P HA -0.060 nan 4.420 nan 0.000 0.267 340 P C -0.102 177.109 177.300 -0.149 0.000 1.195 340 P CA 0.039 62.874 63.100 -0.442 0.000 0.773 340 P CB 0.733 32.080 31.700 -0.588 0.000 0.837 341 D N 0.283 120.708 120.400 0.042 0.000 2.354 341 D HA -0.094 4.410 4.640 -0.227 0.000 0.209 341 D C 0.889 177.319 176.300 0.217 0.000 1.015 341 D CA 0.378 54.490 54.000 0.188 0.000 0.867 341 D CB -0.068 40.900 40.800 0.280 0.000 0.933 341 D HN 0.225 nan 8.370 nan 0.000 0.520 342 D N 0.532 121.064 120.400 0.220 0.000 2.472 342 D HA -0.254 4.250 4.640 -0.227 0.000 0.194 342 D C 1.878 178.247 176.300 0.115 0.000 1.023 342 D CA 1.292 55.392 54.000 0.167 0.000 0.869 342 D CB -0.194 40.688 40.800 0.136 0.000 0.997 342 D HN 0.289 nan 8.370 nan 0.000 0.463 343 I N -0.049 120.584 120.570 0.105 0.000 2.676 343 I HA -0.177 3.857 4.170 -0.227 0.000 0.259 343 I C 0.782 176.966 176.117 0.111 0.000 1.194 343 I CA 0.155 61.505 61.300 0.085 0.000 1.473 343 I CB -0.501 37.541 38.000 0.068 0.000 1.096 343 I HN 0.081 nan 8.210 nan 0.000 0.443 344 Y N 3.283 123.594 120.300 0.019 0.000 2.697 344 Y HA 0.224 4.638 4.550 -0.227 0.000 0.349 344 Y C 0.899 176.806 175.900 0.012 0.000 1.120 344 Y CA -0.481 57.628 58.100 0.015 0.000 1.468 344 Y CB -0.215 38.256 38.460 0.018 0.000 1.182 344 Y HN 0.039 nan 8.280 nan 0.000 0.525 345 R N 0.000 120.265 120.500 -0.392 0.000 2.786 345 R HA 0.000 4.204 4.340 -0.227 0.000 0.208 345 R CA 0.000 55.827 56.100 -0.455 0.000 0.921 345 R CB 0.000 30.182 30.300 -0.197 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535