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 2ish_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.027 177.300 -0.455 0.000 1.155 2 P CA 0.000 62.783 63.100 -0.528 0.000 0.800 2 P CB 0.000 31.248 31.700 -0.753 0.000 0.726 3 F N 1.829 121.212 119.950 -0.946 0.000 2.604 3 F HA 0.254 4.780 4.527 -0.001 0.000 0.390 3 F C -0.164 175.534 175.800 -0.170 0.000 1.053 3 F CA 0.029 57.644 58.000 -0.643 0.000 1.256 3 F CB 0.225 38.733 39.000 -0.819 0.000 0.996 3 F HN -0.045 nan 8.300 nan 0.000 0.564 4 V N 7.883 127.385 119.914 -0.688 0.000 2.294 4 V HA 0.120 4.239 4.120 -0.002 0.000 0.272 4 V C 0.490 176.058 176.094 -0.875 0.000 1.027 4 V CA -0.689 61.301 62.300 -0.517 0.000 0.823 4 V CB 0.732 32.413 31.823 -0.238 0.000 1.030 4 V HN 0.802 nan 8.190 nan 0.000 0.457 5 N N 4.226 122.474 118.700 -0.752 0.000 2.389 5 N HA 0.082 4.821 4.740 -0.002 0.000 0.237 5 N C -0.137 175.184 175.510 -0.315 0.000 1.148 5 N CA -0.217 52.476 53.050 -0.596 0.000 0.854 5 N CB 0.590 38.920 38.487 -0.261 0.000 1.115 5 N HN 0.721 nan 8.380 nan 0.000 0.492 6 K N 0.439 120.652 120.400 -0.311 0.000 2.561 6 K HA 0.073 4.392 4.320 -0.002 0.000 0.254 6 K C -1.466 174.875 176.600 -0.433 0.000 0.942 6 K CA -0.631 55.419 56.287 -0.395 0.000 0.818 6 K CB 1.584 33.742 32.500 -0.570 0.000 1.306 6 K HN -0.092 nan 8.250 nan 0.000 0.435 7 Q N 3.740 123.316 119.800 -0.373 0.000 2.296 7 Q HA 0.241 4.580 4.340 -0.002 0.000 0.263 7 Q C -1.787 174.001 176.000 -0.353 0.000 1.026 7 Q CA 0.514 56.171 55.803 -0.243 0.000 0.912 7 Q CB 0.186 28.834 28.738 -0.150 0.000 1.198 7 Q HN 0.418 nan 8.270 nan 0.000 0.407 8 F N 3.625 123.527 119.950 -0.079 0.000 2.444 8 F HA 0.489 5.009 4.527 -0.010 0.000 0.342 8 F C 0.170 175.917 175.800 -0.090 0.000 1.121 8 F CA -0.757 57.202 58.000 -0.068 0.000 0.997 8 F CB 1.475 40.404 39.000 -0.117 0.000 1.130 8 F HN 0.456 nan 8.300 nan 0.000 0.454 9 N N 2.731 121.518 118.700 0.146 0.000 2.342 9 N HA 0.068 4.806 4.740 -0.002 0.000 0.293 9 N C 0.485 176.094 175.510 0.166 0.000 1.026 9 N CA -0.590 52.523 53.050 0.105 0.000 0.857 9 N CB 1.493 40.031 38.487 0.085 0.000 1.256 9 N HN 0.668 nan 8.380 nan 0.000 0.484 10 Y N 2.534 122.844 120.300 0.016 0.000 2.241 10 Y HA -0.198 4.353 4.550 0.002 0.000 0.286 10 Y C 1.728 177.788 175.900 0.267 0.000 1.166 10 Y CA 1.807 59.990 58.100 0.140 0.000 1.203 10 Y CB 0.297 38.798 38.460 0.069 0.000 0.977 10 Y HN 0.352 nan 8.280 nan 0.000 0.529 11 K N 0.541 121.060 120.400 0.198 0.000 2.365 11 K HA -0.059 4.259 4.320 -0.002 0.000 0.199 11 K C -0.070 176.574 176.600 0.074 0.000 1.045 11 K CA 0.506 56.867 56.287 0.122 0.000 0.962 11 K CB -0.669 31.910 32.500 0.131 0.000 0.759 11 K HN 0.350 nan 8.250 nan 0.000 0.469 12 D N 2.644 123.109 120.400 0.108 0.000 2.548 12 D HA -0.036 4.603 4.640 -0.002 0.000 0.231 12 D C -2.154 174.172 176.300 0.043 0.000 1.142 12 D CA -0.678 53.374 54.000 0.088 0.000 0.866 12 D CB 0.284 41.170 40.800 0.145 0.000 1.190 12 D HN 0.102 nan 8.370 nan 0.000 0.469 13 P HA 0.013 nan 4.420 nan 0.000 0.275 13 P C -0.190 177.108 177.300 -0.003 0.000 1.227 13 P CA -0.530 62.577 63.100 0.013 0.000 0.781 13 P CB 0.692 32.401 31.700 0.015 0.000 0.906 14 V N 0.545 120.458 119.914 -0.002 0.000 2.673 14 V HA 0.096 4.215 4.120 -0.002 0.000 0.303 14 V C 0.903 177.000 176.094 0.005 0.000 1.046 14 V CA 0.146 62.438 62.300 -0.013 0.000 1.126 14 V CB -0.554 31.306 31.823 0.062 0.000 0.934 14 V HN 0.706 nan 8.190 nan 0.000 0.487 15 N N 2.100 120.800 118.700 -0.000 0.000 2.170 15 N HA 0.330 5.069 4.740 -0.002 0.000 0.222 15 N C 1.200 176.721 175.510 0.018 0.000 1.218 15 N CA 0.241 53.295 53.050 0.006 0.000 0.889 15 N CB 0.858 39.345 38.487 0.000 0.000 1.083 15 N HN 1.482 nan 8.380 nan 0.000 0.520 16 G N -0.532 108.287 108.800 0.033 0.000 2.196 16 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.268 16 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.268 16 G C 0.643 175.592 174.900 0.082 0.000 0.975 16 G CA 1.088 46.223 45.100 0.058 0.000 0.648 16 G HN 0.278 nan 8.290 nan 0.000 0.538 17 V N 0.704 120.652 119.914 0.056 0.000 2.868 17 V HA 0.203 4.322 4.120 -0.002 0.000 0.227 17 V C 1.913 178.010 176.094 0.006 0.000 1.136 17 V CA 2.009 64.338 62.300 0.049 0.000 1.206 17 V CB -0.018 31.812 31.823 0.011 0.000 0.997 17 V HN 0.457 nan 8.190 nan 0.000 0.505 18 D N -0.855 119.511 120.400 -0.057 0.000 2.433 18 D HA 0.238 4.876 4.640 -0.002 0.000 0.211 18 D C 0.070 176.260 176.300 -0.183 0.000 1.114 18 D CA 0.195 54.068 54.000 -0.212 0.000 0.837 18 D CB 0.289 41.060 40.800 -0.049 0.000 0.984 18 D HN 0.421 nan 8.370 nan 0.000 0.505 19 I N 0.695 121.213 120.570 -0.087 0.000 2.529 19 I HA 0.665 4.833 4.170 -0.002 0.000 0.284 19 I C -0.977 175.052 176.117 -0.148 0.000 1.088 19 I CA -0.673 60.502 61.300 -0.208 0.000 1.062 19 I CB 1.754 39.697 38.000 -0.095 0.000 1.218 19 I HN 0.118 nan 8.210 nan 0.000 0.442 20 A N 4.581 127.292 122.820 -0.182 0.000 2.566 20 A HA 0.712 5.031 4.320 -0.002 0.000 0.290 20 A C -2.159 175.328 177.584 -0.162 0.000 1.071 20 A CA -0.523 51.475 52.037 -0.064 0.000 0.658 20 A CB 0.969 20.024 19.000 0.091 0.000 1.285 20 A HN 0.436 nan 8.150 nan 0.000 0.427 21 Y N 0.384 120.649 120.300 -0.059 0.000 2.304 21 Y HA 0.599 5.146 4.550 -0.006 0.000 0.328 21 Y C 0.756 176.632 175.900 -0.040 0.000 1.123 21 Y CA 0.499 58.566 58.100 -0.055 0.000 1.218 21 Y CB 1.161 39.598 38.460 -0.039 0.000 1.207 21 Y HN 0.707 nan 8.280 nan 0.000 0.495 22 I N -0.559 120.021 120.570 0.016 0.000 3.174 22 I HA 0.738 4.907 4.170 -0.002 0.000 0.313 22 I C -1.580 174.483 176.117 -0.090 0.000 1.155 22 I CA -1.379 59.884 61.300 -0.061 0.000 0.977 22 I CB 2.882 40.734 38.000 -0.247 0.000 1.248 22 I HN 0.359 nan 8.210 nan 0.000 0.453 23 K N 3.581 123.897 120.400 -0.140 0.000 2.468 23 K HA 0.604 4.922 4.320 -0.002 0.000 0.252 23 K C -1.040 175.449 176.600 -0.185 0.000 0.932 23 K CA -0.683 55.489 56.287 -0.191 0.000 0.794 23 K CB 3.031 35.371 32.500 -0.267 0.000 1.241 23 K HN 0.731 nan 8.250 nan 0.000 0.428 24 I N -0.940 119.550 120.570 -0.134 0.000 2.676 24 I HA 0.501 4.669 4.170 -0.002 0.000 0.309 24 I C -2.254 173.766 176.117 -0.162 0.000 0.990 24 I CA -2.789 58.474 61.300 -0.061 0.000 1.168 24 I CB 1.425 39.494 38.000 0.115 0.000 1.343 24 I HN 0.361 nan 8.210 nan 0.000 0.482 25 P HA 0.051 nan 4.420 nan 0.000 0.258 25 P C -1.502 175.463 177.300 -0.559 0.000 1.214 25 P CA 0.289 63.108 63.100 -0.468 0.000 0.872 25 P CB -0.400 30.926 31.700 -0.624 0.000 0.890 26 N N 2.089 120.619 118.700 -0.283 0.000 2.653 26 N HA 0.573 5.312 4.740 -0.002 0.000 0.294 26 N C 0.477 175.922 175.510 -0.109 0.000 1.305 26 N CA -0.995 51.969 53.050 -0.144 0.000 0.827 26 N CB 0.495 38.969 38.487 -0.022 0.000 1.415 26 N HN 0.075 nan 8.380 nan 0.000 0.546 27 A N -1.220 121.580 122.820 -0.034 0.000 2.063 27 A HA 0.446 4.764 4.320 -0.002 0.000 0.211 27 A C 0.862 178.438 177.584 -0.013 0.000 1.177 27 A CA 0.620 52.641 52.037 -0.026 0.000 0.759 27 A CB -0.700 18.302 19.000 0.003 0.000 0.857 27 A HN 0.749 nan 8.150 nan 0.000 0.468 28 G N -0.373 108.431 108.800 0.008 0.000 2.416 28 G HA2 0.447 4.406 3.960 -0.002 0.000 0.324 28 G HA3 0.447 4.406 3.960 -0.002 0.000 0.324 28 G C -0.326 174.584 174.900 0.017 0.000 1.194 28 G CA -0.426 44.683 45.100 0.016 0.000 0.922 28 G HN 0.265 nan 8.290 nan 0.000 0.467 29 Q N 2.781 122.584 119.800 0.005 0.000 2.430 29 Q HA 0.038 4.377 4.340 -0.002 0.000 0.263 29 Q C 1.017 177.035 176.000 0.029 0.000 1.319 29 Q CA -0.020 55.783 55.803 -0.000 0.000 0.926 29 Q CB -0.162 28.577 28.738 0.001 0.000 1.522 29 Q HN 0.641 nan 8.270 nan 0.000 0.506 30 M N 0.771 120.393 119.600 0.036 0.000 2.228 30 M HA 0.219 4.698 4.480 -0.002 0.000 0.326 30 M C -0.390 175.938 176.300 0.048 0.000 1.122 30 M CA -0.307 55.045 55.300 0.088 0.000 1.161 30 M CB 0.842 33.514 32.600 0.120 0.000 1.437 30 M HN 0.348 nan 8.290 nan 0.000 0.465 31 Q N 2.579 122.429 119.800 0.083 0.000 2.243 31 Q HA 0.482 4.820 4.340 -0.002 0.000 0.252 31 Q C -2.351 173.659 176.000 0.018 0.000 0.909 31 Q CA -2.113 53.727 55.803 0.063 0.000 0.922 31 Q CB 1.216 30.010 28.738 0.093 0.000 1.215 31 Q HN 0.482 nan 8.270 nan 0.000 0.427 32 P HA -0.077 nan 4.420 nan 0.000 0.269 32 P C -0.920 176.456 177.300 0.126 0.000 1.211 32 P CA 0.077 63.216 63.100 0.065 0.000 0.781 32 P CB 0.549 32.355 31.700 0.177 0.000 0.877 33 V N -2.149 117.785 119.914 0.033 0.000 2.876 33 V HA 0.495 4.614 4.120 -0.002 0.000 0.312 33 V C -0.064 175.885 176.094 -0.242 0.000 1.085 33 V CA -1.433 60.857 62.300 -0.017 0.000 0.945 33 V CB 1.747 33.465 31.823 -0.175 0.000 1.017 33 V HN 0.442 nan 8.190 nan 0.000 0.428 34 K N 2.154 122.249 120.400 -0.509 0.000 2.379 34 K HA 0.679 4.998 4.320 -0.002 0.000 0.284 34 K C -0.099 176.282 176.600 -0.365 0.000 1.044 34 K CA 0.424 56.194 56.287 -0.862 0.000 0.974 34 K CB 0.726 32.681 32.500 -0.908 0.000 0.962 34 K HN 1.208 nan 8.250 nan 0.000 0.474 35 A N 3.941 126.517 122.820 -0.408 0.000 2.479 35 A HA 0.766 5.085 4.320 -0.002 0.000 0.296 35 A C -1.602 175.793 177.584 -0.316 0.000 1.121 35 A CA -0.789 51.219 52.037 -0.049 0.000 0.743 35 A CB 0.773 19.891 19.000 0.198 0.000 1.323 35 A HN 0.577 nan 8.150 nan 0.000 0.415 36 F N 0.313 120.281 119.950 0.029 0.000 2.518 36 F HA 0.481 5.008 4.527 0.001 0.000 0.323 36 F C 0.302 175.689 175.800 -0.689 0.000 1.129 36 F CA -0.603 57.159 58.000 -0.397 0.000 0.920 36 F CB 2.348 40.991 39.000 -0.596 0.000 1.160 36 F HN 0.538 nan 8.300 nan 0.000 0.440 37 K N 4.838 124.617 120.400 -1.034 0.000 2.231 37 K HA 0.327 4.646 4.320 -0.002 0.000 0.275 37 K C 0.984 177.131 176.600 -0.754 0.000 1.105 37 K CA -0.144 55.350 56.287 -1.321 0.000 0.931 37 K CB 0.201 31.687 32.500 -1.691 0.000 1.296 37 K HN 0.874 nan 8.250 nan 0.000 0.446 38 I N 0.201 120.405 120.570 -0.610 0.000 3.111 38 I HA 0.105 4.274 4.170 -0.002 0.000 0.272 38 I C 0.471 176.451 176.117 -0.227 0.000 1.268 38 I CA 0.249 61.284 61.300 -0.442 0.000 1.467 38 I CB -0.118 37.615 38.000 -0.444 0.000 1.087 38 I HN 0.513 nan 8.210 nan 0.000 0.467 39 H N 1.076 119.926 119.070 -0.367 0.000 2.969 39 H HA 0.212 4.770 4.556 0.003 0.000 0.304 39 H C -1.246 173.948 175.328 -0.223 0.000 1.400 39 H CA -0.871 55.016 56.048 -0.268 0.000 1.182 39 H CB 1.279 30.863 29.762 -0.297 0.000 1.865 39 H HN 0.062 nan 8.280 nan 0.000 0.512 40 N N 2.330 120.909 118.700 -0.203 0.000 2.357 40 N HA -0.054 4.685 4.740 -0.002 0.000 0.257 40 N C 0.243 175.818 175.510 0.108 0.000 1.250 40 N CA 1.068 54.097 53.050 -0.035 0.000 0.862 40 N CB 0.270 38.728 38.487 -0.049 0.000 1.066 40 N HN 0.589 nan 8.380 nan 0.000 0.468 41 K N 0.774 121.232 120.400 0.096 0.000 3.529 41 K HA -0.201 4.117 4.320 -0.002 0.000 0.313 41 K C -0.582 176.117 176.600 0.165 0.000 1.316 41 K CA 0.999 57.378 56.287 0.153 0.000 0.988 41 K CB -2.047 30.524 32.500 0.119 0.000 1.252 41 K HN 0.625 nan 8.250 nan 0.000 0.438 42 I N 0.053 120.669 120.570 0.077 0.000 2.447 42 I HA 0.363 4.532 4.170 -0.002 0.000 0.287 42 I C -0.335 175.751 176.117 -0.051 0.000 1.023 42 I CA -0.774 60.542 61.300 0.027 0.000 1.083 42 I CB 1.161 39.074 38.000 -0.144 0.000 1.245 42 I HN -0.099 nan 8.210 nan 0.000 0.434 43 W N 4.998 126.236 121.300 -0.104 0.000 2.719 43 W HA 0.719 5.370 4.660 -0.016 0.000 0.352 43 W C -0.865 175.635 176.519 -0.032 0.000 1.085 43 W CA -0.753 56.543 57.345 -0.082 0.000 1.187 43 W CB 1.605 31.029 29.460 -0.060 0.000 1.417 43 W HN -0.038 nan 8.180 nan 0.000 0.557 44 V N 3.586 123.660 119.914 0.267 0.000 2.531 44 V HA 0.438 4.557 4.120 -0.002 0.000 0.301 44 V C -0.519 175.794 176.094 0.365 0.000 1.034 44 V CA -0.945 61.519 62.300 0.274 0.000 0.865 44 V CB 1.527 33.456 31.823 0.177 0.000 0.995 44 V HN 0.359 nan 8.190 nan 0.000 0.424 45 I N 7.067 127.834 120.570 0.329 0.000 2.428 45 I HA 0.318 4.487 4.170 -0.002 0.000 0.279 45 I C -2.103 174.122 176.117 0.180 0.000 1.040 45 I CA -1.724 59.742 61.300 0.276 0.000 1.171 45 I CB 2.279 40.410 38.000 0.218 0.000 1.312 45 I HN 0.433 nan 8.210 nan 0.000 0.470 46 P HA 0.138 nan 4.420 nan 0.000 0.231 46 P C -0.568 176.595 177.300 -0.229 0.000 1.756 46 P CA 0.269 63.244 63.100 -0.208 0.000 0.990 46 P CB 0.159 31.857 31.700 -0.003 0.000 1.973 47 E N 1.209 121.321 120.200 -0.146 0.000 2.356 47 E HA 0.332 4.680 4.350 -0.002 0.000 0.275 47 E C 0.097 176.678 176.600 -0.030 0.000 0.904 47 E CA -0.993 55.397 56.400 -0.017 0.000 0.757 47 E CB 1.985 31.846 29.700 0.269 0.000 1.232 47 E HN 0.136 nan 8.360 nan 0.000 0.442 48 R N 1.230 121.687 120.500 -0.071 0.000 2.537 48 R HA 0.064 4.403 4.340 -0.002 0.000 0.280 48 R C -0.066 176.181 176.300 -0.087 0.000 1.058 48 R CA -0.202 55.859 56.100 -0.065 0.000 1.057 48 R CB 0.083 30.335 30.300 -0.080 0.000 0.973 48 R HN 0.409 nan 8.270 nan 0.000 0.438 49 D N 1.778 122.156 120.400 -0.036 0.000 2.383 49 D HA 0.007 4.645 4.640 -0.002 0.000 0.245 49 D C 0.226 176.372 176.300 -0.256 0.000 1.263 49 D CA 0.146 54.102 54.000 -0.073 0.000 0.936 49 D CB 0.382 41.228 40.800 0.077 0.000 1.053 49 D HN 0.530 nan 8.370 nan 0.000 0.507 50 T N 0.446 114.590 114.554 -0.683 0.000 3.288 50 T HA 0.205 4.554 4.350 -0.002 0.000 0.293 50 T C 0.704 175.057 174.700 -0.578 0.000 1.008 50 T CA -0.426 61.338 62.100 -0.560 0.000 0.929 50 T CB -0.552 67.988 68.868 -0.547 0.000 1.152 50 T HN 0.154 nan 8.240 nan 0.000 0.517 51 F N 1.263 121.235 119.950 0.036 0.000 2.537 51 F HA 0.184 4.712 4.527 0.001 0.000 0.275 51 F C 2.771 178.596 175.800 0.041 0.000 0.947 51 F CA 0.549 58.572 58.000 0.038 0.000 1.238 51 F CB -0.879 38.150 39.000 0.049 0.000 1.071 51 F HN 0.241 nan 8.300 nan 0.000 0.749 52 T N -0.886 113.790 114.554 0.203 0.000 2.759 52 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 52 T C 0.448 175.197 174.700 0.081 0.000 1.042 52 T CA 1.417 63.557 62.100 0.067 0.000 1.140 52 T CB -0.759 67.970 68.868 -0.232 0.000 0.864 52 T HN 0.055 nan 8.240 nan 0.000 0.455 53 N N 1.971 120.695 118.700 0.040 0.000 2.399 53 N HA 0.387 5.125 4.740 -0.002 0.000 0.280 53 N C -2.017 173.516 175.510 0.037 0.000 1.008 53 N CA -2.101 50.972 53.050 0.038 0.000 0.894 53 N CB 2.325 40.812 38.487 -0.000 0.000 1.273 53 N HN 0.065 nan 8.380 nan 0.000 0.486 54 P HA -0.187 nan 4.420 nan 0.000 0.215 54 P C 0.422 177.731 177.300 0.015 0.000 1.153 54 P CA 1.351 64.471 63.100 0.033 0.000 0.853 54 P CB 0.531 32.252 31.700 0.035 0.000 0.788 55 E N 0.477 120.686 120.200 0.015 0.000 2.267 55 E HA -0.141 4.208 4.350 -0.002 0.000 0.197 55 E C 0.614 177.215 176.600 0.002 0.000 0.998 55 E CA 0.930 57.335 56.400 0.008 0.000 0.830 55 E CB -0.347 29.359 29.700 0.011 0.000 0.751 55 E HN 0.583 nan 8.360 nan 0.000 0.491 56 E N 0.068 120.266 120.200 -0.003 0.000 2.989 56 E HA 0.254 4.603 4.350 -0.002 0.000 0.224 56 E C 0.539 177.113 176.600 -0.043 0.000 1.175 56 E CA -0.235 56.156 56.400 -0.015 0.000 1.300 56 E CB 0.707 30.400 29.700 -0.011 0.000 1.422 56 E HN 0.080 nan 8.360 nan 0.000 0.439 57 G N 1.953 110.730 108.800 -0.038 0.000 3.371 57 G HA2 0.032 3.991 3.960 -0.002 0.000 0.248 57 G HA3 0.032 3.991 3.960 -0.002 0.000 0.248 57 G C -0.141 174.718 174.900 -0.068 0.000 1.161 57 G CA -0.152 44.911 45.100 -0.062 0.000 0.796 57 G HN 0.403 nan 8.290 nan 0.000 0.539 58 D N -1.689 118.679 120.400 -0.055 0.000 2.583 58 D HA 0.308 4.947 4.640 -0.002 0.000 0.248 58 D C 0.403 176.687 176.300 -0.026 0.000 1.209 58 D CA -0.851 53.124 54.000 -0.042 0.000 0.848 58 D CB 0.747 41.533 40.800 -0.023 0.000 1.431 58 D HN -0.109 nan 8.370 nan 0.000 0.436 59 L N -0.130 121.084 121.223 -0.015 0.000 2.667 59 L HA 0.265 4.604 4.340 -0.002 0.000 0.232 59 L C 0.233 177.128 176.870 0.041 0.000 1.138 59 L CA -0.476 54.374 54.840 0.017 0.000 0.921 59 L CB -0.427 41.637 42.059 0.009 0.000 1.180 59 L HN 0.328 nan 8.230 nan 0.000 0.487 60 N N 3.315 122.022 118.700 0.012 0.000 2.440 60 N HA 0.092 4.831 4.740 -0.002 0.000 0.265 60 N C -2.114 173.375 175.510 -0.035 0.000 1.239 60 N CA -0.507 52.535 53.050 -0.013 0.000 0.909 60 N CB 0.561 39.031 38.487 -0.028 0.000 1.066 60 N HN 0.080 nan 8.380 nan 0.000 0.474 61 P HA 0.233 nan 4.420 nan 0.000 0.275 61 P C -2.350 174.730 177.300 -0.367 0.000 1.228 61 P CA -0.943 61.923 63.100 -0.390 0.000 0.786 61 P CB 0.356 31.775 31.700 -0.468 0.000 0.927 62 P HA 0.280 nan 4.420 nan 0.000 0.275 62 P C -2.530 174.622 177.300 -0.245 0.000 1.266 62 P CA -1.635 61.307 63.100 -0.263 0.000 0.793 62 P CB -1.222 30.349 31.700 -0.214 0.000 1.074 63 P HA -0.032 nan 4.420 nan 0.000 0.263 63 P C 1.135 178.356 177.300 -0.132 0.000 1.175 63 P CA 0.394 63.421 63.100 -0.121 0.000 0.761 63 P CB 0.164 31.815 31.700 -0.082 0.000 0.794 64 E N 3.572 123.703 120.200 -0.116 0.000 2.108 64 E HA -0.313 4.035 4.350 -0.002 0.000 0.203 64 E C 1.251 177.808 176.600 -0.072 0.000 1.022 64 E CA 1.777 58.118 56.400 -0.098 0.000 0.823 64 E CB -0.250 29.410 29.700 -0.067 0.000 0.744 64 E HN 0.522 nan 8.360 nan 0.000 0.456 65 A N -0.304 122.480 122.820 -0.059 0.000 2.259 65 A HA 0.029 4.348 4.320 -0.002 0.000 0.208 65 A C 1.717 179.275 177.584 -0.044 0.000 1.201 65 A CA 0.564 52.575 52.037 -0.043 0.000 0.824 65 A CB 0.063 19.042 19.000 -0.035 0.000 0.838 65 A HN 0.056 nan 8.150 nan 0.000 0.485 66 K N 0.338 120.702 120.400 -0.060 0.000 2.373 66 K HA 0.087 4.406 4.320 -0.002 0.000 0.200 66 K C 0.597 177.168 176.600 -0.048 0.000 1.054 66 K CA 0.104 56.359 56.287 -0.053 0.000 1.065 66 K CB 0.199 32.661 32.500 -0.062 0.000 0.886 66 K HN 0.657 nan 8.250 nan 0.000 0.546 67 Q N 1.354 121.118 119.800 -0.060 0.000 2.274 67 Q HA 0.317 4.655 4.340 -0.002 0.000 0.256 67 Q C 0.201 176.220 176.000 0.033 0.000 0.927 67 Q CA -0.890 54.906 55.803 -0.012 0.000 0.939 67 Q CB 1.435 30.134 28.738 -0.065 0.000 1.201 67 Q HN 0.002 nan 8.270 nan 0.000 0.426 68 V N 0.521 120.468 119.914 0.054 0.000 3.209 68 V HA -0.010 4.109 4.120 -0.002 0.000 0.305 68 V C -1.433 174.682 176.094 0.036 0.000 1.127 68 V CA -0.840 61.479 62.300 0.031 0.000 1.235 68 V CB -0.205 31.632 31.823 0.023 0.000 0.987 68 V HN 0.904 nan 8.190 nan 0.000 0.499 69 P HA -0.030 nan 4.420 nan 0.000 0.221 69 P C 0.610 177.918 177.300 0.014 0.000 1.150 69 P CA 1.413 64.519 63.100 0.009 0.000 0.800 69 P CB -0.121 31.572 31.700 -0.013 0.000 0.787 70 V N -1.208 118.706 119.914 0.000 0.000 2.169 70 V HA 0.536 4.654 4.120 -0.002 0.000 0.271 70 V C -0.039 176.047 176.094 -0.013 0.000 1.372 70 V CA -0.595 61.697 62.300 -0.014 0.000 1.348 70 V CB -0.745 31.047 31.823 -0.051 0.000 1.379 70 V HN 0.219 nan 8.190 nan 0.000 0.491 71 S N 1.683 117.397 115.700 0.024 0.000 2.615 71 S HA 0.812 5.280 4.470 -0.002 0.000 0.269 71 S C -1.504 173.132 174.600 0.060 0.000 1.161 71 S CA -0.762 57.434 58.200 -0.007 0.000 0.817 71 S CB 2.389 65.620 63.200 0.052 0.000 1.131 71 S HN 0.954 nan 8.310 nan 0.000 0.467 72 Y N 0.413 120.544 120.300 -0.282 0.000 2.399 72 Y HA 0.637 5.186 4.550 -0.003 0.000 0.327 72 Y C -2.440 173.224 175.900 -0.393 0.000 1.111 72 Y CA -0.820 57.144 58.100 -0.226 0.000 1.047 72 Y CB 1.086 39.379 38.460 -0.279 0.000 1.259 72 Y HN 0.828 nan 8.280 nan 0.000 0.434 73 Y N 3.887 123.750 120.300 -0.728 0.000 2.468 73 Y HA 0.585 5.133 4.550 -0.002 0.000 0.342 73 Y C -0.597 174.893 175.900 -0.682 0.000 1.021 73 Y CA -1.024 56.750 58.100 -0.544 0.000 1.079 73 Y CB 2.024 40.317 38.460 -0.279 0.000 1.226 73 Y HN 0.561 nan 8.280 nan 0.000 0.460 74 D N 0.092 120.361 120.400 -0.218 0.000 2.349 74 D HA 0.027 4.666 4.640 -0.002 0.000 0.224 74 D C 0.193 176.519 176.300 0.043 0.000 1.323 74 D CA -0.066 53.877 54.000 -0.095 0.000 0.917 74 D CB 0.371 41.136 40.800 -0.057 0.000 1.524 74 D HN 0.445 nan 8.370 nan 0.000 0.505 75 S N 0.697 116.421 115.700 0.041 0.000 2.537 75 S HA -0.117 4.352 4.470 -0.002 0.000 0.240 75 S C 1.387 176.021 174.600 0.057 0.000 0.981 75 S CA 1.282 59.511 58.200 0.049 0.000 0.948 75 S CB -0.144 63.072 63.200 0.027 0.000 0.759 75 S HN 0.362 nan 8.310 nan 0.000 0.531 76 T N 0.337 114.941 114.554 0.083 0.000 3.051 76 T HA 0.151 4.499 4.350 -0.002 0.000 0.255 76 T C 0.270 175.042 174.700 0.120 0.000 1.085 76 T CA -0.115 62.036 62.100 0.084 0.000 1.109 76 T CB -0.362 68.558 68.868 0.086 0.000 0.921 76 T HN 0.598 nan 8.240 nan 0.000 0.488 77 Y N 2.496 122.841 120.300 0.075 0.000 2.717 77 Y HA 0.167 4.716 4.550 -0.002 0.000 0.330 77 Y C 0.805 176.747 175.900 0.070 0.000 1.217 77 Y CA -1.359 56.814 58.100 0.122 0.000 1.506 77 Y CB -0.104 38.481 38.460 0.208 0.000 1.268 77 Y HN 0.145 nan 8.280 nan 0.000 0.561 78 L N 4.347 125.117 121.223 -0.754 0.000 3.730 78 L HA -0.331 4.008 4.340 -0.002 0.000 0.410 78 L C 0.855 177.526 176.870 -0.331 0.000 1.234 78 L CA 0.994 55.410 54.840 -0.706 0.000 0.911 78 L CB -1.496 39.980 42.059 -0.971 0.000 1.942 78 L HN 0.858 nan 8.230 nan 0.000 0.860 79 S N -3.750 111.839 115.700 -0.186 0.000 2.506 79 S HA 0.109 4.578 4.470 -0.002 0.000 0.219 79 S C 0.810 175.361 174.600 -0.081 0.000 1.031 79 S CA 0.384 58.524 58.200 -0.099 0.000 0.911 79 S CB 0.515 63.691 63.200 -0.040 0.000 0.812 79 S HN 0.581 nan 8.310 nan 0.000 0.497 80 T N -0.280 114.217 114.554 -0.095 0.000 2.943 80 T HA 0.484 4.833 4.350 -0.002 0.000 0.284 80 T C 0.093 174.708 174.700 -0.141 0.000 1.015 80 T CA -0.514 61.542 62.100 -0.073 0.000 1.042 80 T CB 1.208 70.055 68.868 -0.034 0.000 1.055 80 T HN -0.178 nan 8.240 nan 0.000 0.500 81 D N 0.652 120.996 120.400 -0.094 0.000 2.117 81 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 81 D C 1.908 178.125 176.300 -0.139 0.000 0.987 81 D CA 1.350 55.266 54.000 -0.140 0.000 0.829 81 D CB -0.323 40.526 40.800 0.081 0.000 0.961 81 D HN 0.686 nan 8.370 nan 0.000 0.460 82 N N 0.315 118.984 118.700 -0.052 0.000 2.120 82 N HA -0.132 4.606 4.740 -0.002 0.000 0.188 82 N C 1.583 177.060 175.510 -0.054 0.000 1.024 82 N CA 0.683 53.717 53.050 -0.028 0.000 0.852 82 N CB 0.046 38.532 38.487 -0.002 0.000 1.003 82 N HN 0.299 nan 8.380 nan 0.000 0.424 83 E N 1.030 121.182 120.200 -0.080 0.000 2.106 83 E HA -0.134 4.214 4.350 -0.002 0.000 0.192 83 E C 1.717 178.252 176.600 -0.109 0.000 0.984 83 E CA 0.921 57.279 56.400 -0.070 0.000 0.806 83 E CB 0.124 29.764 29.700 -0.100 0.000 0.750 83 E HN 0.321 nan 8.360 nan 0.000 0.458 84 K N 0.614 120.855 120.400 -0.265 0.000 2.097 84 K HA -0.159 4.159 4.320 -0.002 0.000 0.205 84 K C 1.875 178.361 176.600 -0.191 0.000 1.050 84 K CA 1.414 57.475 56.287 -0.375 0.000 0.938 84 K CB -0.078 31.860 32.500 -0.937 0.000 0.718 84 K HN 0.028 nan 8.250 nan 0.000 0.442 85 D N 0.994 121.305 120.400 -0.148 0.000 2.117 85 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 85 D C 1.738 178.043 176.300 0.008 0.000 0.987 85 D CA 1.230 55.234 54.000 0.007 0.000 0.829 85 D CB -0.080 40.754 40.800 0.056 0.000 0.961 85 D HN 0.044 nan 8.370 nan 0.000 0.460 86 N N -1.436 117.268 118.700 0.007 0.000 2.188 86 N HA -0.205 4.534 4.740 -0.002 0.000 0.184 86 N C 1.642 177.172 175.510 0.034 0.000 1.018 86 N CA 1.048 54.105 53.050 0.011 0.000 0.858 86 N CB -0.350 38.142 38.487 0.008 0.000 0.989 86 N HN 0.319 nan 8.380 nan 0.000 0.426 87 Y N 0.232 120.499 120.300 -0.056 0.000 2.145 87 Y HA -0.178 4.370 4.550 -0.004 0.000 0.286 87 Y C 2.072 177.956 175.900 -0.027 0.000 1.145 87 Y CA 1.366 59.451 58.100 -0.025 0.000 1.148 87 Y CB -0.481 37.960 38.460 -0.031 0.000 0.981 87 Y HN 0.148 nan 8.280 nan 0.000 0.507 88 L N 1.117 122.438 121.223 0.163 0.000 2.012 88 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 88 L C 2.112 178.944 176.870 -0.063 0.000 1.073 88 L CA 1.983 56.830 54.840 0.011 0.000 0.748 88 L CB -0.774 41.192 42.059 -0.156 0.000 0.891 88 L HN 0.163 nan 8.230 nan 0.000 0.431 89 K N -0.941 119.431 120.400 -0.048 0.000 2.148 89 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 89 K C 1.979 178.539 176.600 -0.066 0.000 1.050 89 K CA 1.012 57.273 56.287 -0.043 0.000 0.942 89 K CB -0.560 31.924 32.500 -0.028 0.000 0.724 89 K HN 0.546 nan 8.250 nan 0.000 0.446 90 G N 0.702 109.436 108.800 -0.111 0.000 2.402 90 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 90 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 90 G C 1.547 176.361 174.900 -0.144 0.000 1.162 90 G CA 0.435 45.439 45.100 -0.160 0.000 0.777 90 G HN 0.068 nan 8.290 nan 0.000 0.539 91 V N 1.021 120.838 119.914 -0.163 0.000 2.307 91 V HA -0.172 3.946 4.120 -0.002 0.000 0.245 91 V C 3.164 179.324 176.094 0.110 0.000 1.045 91 V CA 2.335 64.603 62.300 -0.053 0.000 1.024 91 V CB -0.886 30.902 31.823 -0.059 0.000 0.651 91 V HN 0.371 nan 8.190 nan 0.000 0.449 92 T N -0.495 114.096 114.554 0.063 0.000 2.684 92 T HA -0.284 4.065 4.350 -0.002 0.000 0.267 92 T C 1.968 176.726 174.700 0.098 0.000 1.036 92 T CA 1.998 64.148 62.100 0.083 0.000 1.148 92 T CB -0.226 68.645 68.868 0.006 0.000 0.863 92 T HN 0.423 nan 8.240 nan 0.000 0.436 93 K N 0.511 120.932 120.400 0.036 0.000 2.097 93 K HA 0.026 4.345 4.320 -0.002 0.000 0.206 93 K C 2.184 178.809 176.600 0.041 0.000 1.049 93 K CA 0.929 57.238 56.287 0.037 0.000 0.933 93 K CB -0.215 32.286 32.500 0.002 0.000 0.717 93 K HN 0.298 nan 8.250 nan 0.000 0.442 94 L N -0.270 120.941 121.223 -0.019 0.000 2.093 94 L HA -0.121 4.217 4.340 -0.002 0.000 0.208 94 L C 2.115 178.925 176.870 -0.100 0.000 1.085 94 L CA 0.860 55.644 54.840 -0.093 0.000 0.755 94 L CB -0.357 41.581 42.059 -0.201 0.000 0.904 94 L HN 0.133 nan 8.230 nan 0.000 0.435 95 F N 0.604 120.517 119.950 -0.061 0.000 2.134 95 F HA -0.187 4.341 4.527 0.003 0.000 0.299 95 F C 2.682 178.505 175.800 0.039 0.000 1.097 95 F CA 1.237 59.207 58.000 -0.049 0.000 1.264 95 F CB -0.166 38.778 39.000 -0.093 0.000 1.001 95 F HN 0.049 nan 8.300 nan 0.000 0.479 96 E N -0.106 120.234 120.200 0.233 0.000 2.072 96 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 96 E C 2.269 178.978 176.600 0.181 0.000 0.985 96 E CA 0.879 57.421 56.400 0.237 0.000 0.801 96 E CB -0.531 29.281 29.700 0.186 0.000 0.750 96 E HN 0.367 nan 8.360 nan 0.000 0.452 97 R N 0.744 121.305 120.500 0.102 0.000 2.083 97 R HA -0.087 4.252 4.340 -0.002 0.000 0.237 97 R C 2.464 178.930 176.300 0.276 0.000 1.137 97 R CA 1.215 57.362 56.100 0.079 0.000 0.951 97 R CB -0.284 30.015 30.300 -0.001 0.000 0.851 97 R HN 0.113 nan 8.270 nan 0.000 0.434 98 I N -0.352 120.377 120.570 0.265 0.000 2.226 98 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 98 I C 2.075 178.343 176.117 0.253 0.000 1.100 98 I CA 1.193 62.684 61.300 0.319 0.000 1.374 98 I CB -0.370 37.675 38.000 0.075 0.000 1.057 98 I HN 0.263 nan 8.210 nan 0.000 0.413 99 Y N 1.834 122.199 120.300 0.108 0.000 2.274 99 Y HA -0.276 4.274 4.550 0.000 0.000 0.290 99 Y C 2.832 178.761 175.900 0.047 0.000 1.145 99 Y CA 1.434 59.580 58.100 0.078 0.000 1.203 99 Y CB -0.303 38.230 38.460 0.122 0.000 0.984 99 Y HN 0.250 nan 8.280 nan 0.000 0.533 100 S N -0.933 114.826 115.700 0.099 0.000 2.469 100 S HA -0.090 4.379 4.470 -0.002 0.000 0.238 100 S C 1.022 175.639 174.600 0.027 0.000 0.998 100 S CA 0.587 58.779 58.200 -0.013 0.000 0.957 100 S CB -1.423 61.666 63.200 -0.186 0.000 0.764 100 S HN 0.495 nan 8.310 nan 0.000 0.514 101 T N -0.707 113.866 114.554 0.032 0.000 2.909 101 T HA 0.423 4.772 4.350 -0.002 0.000 0.286 101 T C 0.140 174.774 174.700 -0.109 0.000 1.002 101 T CA -0.617 61.498 62.100 0.025 0.000 1.074 101 T CB 1.260 70.076 68.868 -0.087 0.000 0.984 101 T HN -0.080 nan 8.240 nan 0.000 0.495 102 D N 0.657 121.038 120.400 -0.032 0.000 2.144 102 D HA -0.072 4.566 4.640 -0.002 0.000 0.199 102 D C 1.860 177.963 176.300 -0.329 0.000 0.984 102 D CA 0.698 54.635 54.000 -0.105 0.000 0.834 102 D CB -0.248 40.602 40.800 0.082 0.000 0.955 102 D HN 0.430 nan 8.370 nan 0.000 0.465 103 L N 0.726 121.450 121.223 -0.830 0.000 2.056 103 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 103 L C 2.186 178.734 176.870 -0.537 0.000 1.078 103 L CA 1.957 56.201 54.840 -0.993 0.000 0.749 103 L CB -0.887 39.941 42.059 -2.052 0.000 0.901 103 L HN 0.066 nan 8.230 nan 0.000 0.433 104 G N -0.991 107.610 108.800 -0.331 0.000 2.418 104 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.217 104 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.217 104 G C 1.795 176.676 174.900 -0.032 0.000 1.158 104 G CA 0.781 45.906 45.100 0.042 0.000 0.771 104 G HN 0.408 nan 8.290 nan 0.000 0.545 105 R N -0.291 120.136 120.500 -0.121 0.000 2.096 105 R HA 0.043 4.382 4.340 -0.002 0.000 0.235 105 R C 2.625 178.893 176.300 -0.054 0.000 1.127 105 R CA 1.400 57.423 56.100 -0.127 0.000 0.968 105 R CB -0.268 29.818 30.300 -0.357 0.000 0.861 105 R HN 0.370 nan 8.270 nan 0.000 0.440 106 M N 0.012 119.560 119.600 -0.086 0.000 2.099 106 M HA -0.147 4.331 4.480 -0.002 0.000 0.262 106 M C 2.224 178.485 176.300 -0.065 0.000 1.067 106 M CA 1.223 56.518 55.300 -0.007 0.000 1.124 106 M CB -0.446 32.202 32.600 0.079 0.000 1.353 106 M HN 0.242 nan 8.290 nan 0.000 0.410 107 L N 1.141 122.145 121.223 -0.364 0.000 2.012 107 L HA -0.175 4.163 4.340 -0.002 0.000 0.210 107 L C 2.119 178.842 176.870 -0.244 0.000 1.073 107 L CA 1.894 56.304 54.840 -0.716 0.000 0.748 107 L CB -0.742 40.880 42.059 -0.728 0.000 0.891 107 L HN 0.241 nan 8.230 nan 0.000 0.431 108 L N -1.132 120.035 121.223 -0.094 0.000 2.131 108 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 108 L C 2.325 179.202 176.870 0.011 0.000 1.092 108 L CA 1.619 56.455 54.840 -0.006 0.000 0.759 108 L CB -0.951 41.154 42.059 0.077 0.000 0.903 108 L HN 0.315 nan 8.230 nan 0.000 0.435 109 T N -1.218 113.360 114.554 0.040 0.000 2.777 109 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 109 T C 2.141 176.898 174.700 0.094 0.000 1.040 109 T CA 1.572 63.717 62.100 0.076 0.000 1.141 109 T CB -0.054 68.862 68.868 0.082 0.000 0.868 109 T HN 0.265 nan 8.240 nan 0.000 0.444 110 S N 1.051 116.809 115.700 0.097 0.000 2.382 110 S HA 0.038 4.507 4.470 -0.002 0.000 0.228 110 S C 2.024 176.783 174.600 0.265 0.000 1.027 110 S CA 0.750 59.057 58.200 0.179 0.000 0.991 110 S CB -0.363 62.936 63.200 0.165 0.000 0.823 110 S HN 0.411 nan 8.310 nan 0.000 0.469 111 I N 1.069 121.730 120.570 0.151 0.000 2.179 111 I HA -0.140 4.029 4.170 -0.002 0.000 0.242 111 I C 2.136 178.317 176.117 0.107 0.000 1.088 111 I CA 0.946 62.332 61.300 0.144 0.000 1.357 111 I CB -0.424 37.616 38.000 0.067 0.000 1.051 111 I HN 0.143 nan 8.210 nan 0.000 0.409 112 V N 0.784 120.747 119.914 0.081 0.000 2.407 112 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 112 V C 2.393 178.526 176.094 0.065 0.000 1.055 112 V CA 1.788 64.135 62.300 0.078 0.000 1.049 112 V CB -0.786 31.097 31.823 0.100 0.000 0.662 112 V HN 0.384 nan 8.190 nan 0.000 0.455 113 R N 0.279 120.828 120.500 0.081 0.000 2.236 113 R HA 0.057 4.396 4.340 -0.002 0.000 0.208 113 R C 1.762 178.037 176.300 -0.042 0.000 1.036 113 R CA 0.721 56.845 56.100 0.040 0.000 1.001 113 R CB -0.293 30.065 30.300 0.096 0.000 0.896 113 R HN 0.523 nan 8.270 nan 0.000 0.464 114 G N 1.597 110.365 108.800 -0.054 0.000 3.455 114 G HA2 0.118 4.077 3.960 -0.002 0.000 0.250 114 G HA3 0.118 4.077 3.960 -0.002 0.000 0.250 114 G C 0.188 174.949 174.900 -0.231 0.000 1.071 114 G CA -0.384 44.467 45.100 -0.415 0.000 1.812 114 G HN 0.125 nan 8.290 nan 0.000 0.643 115 I N 1.057 121.564 120.570 -0.104 0.000 2.741 115 I HA 0.024 4.193 4.170 -0.002 0.000 0.288 115 I C -1.819 174.426 176.117 0.214 0.000 1.192 115 I CA -1.365 59.971 61.300 0.061 0.000 1.426 115 I CB 0.989 39.002 38.000 0.021 0.000 1.367 115 I HN 0.068 nan 8.210 nan 0.000 0.563 116 P HA -0.084 nan 4.420 nan 0.000 0.264 116 P C -0.279 177.264 177.300 0.405 0.000 1.193 116 P CA -0.024 63.236 63.100 0.267 0.000 0.763 116 P CB 0.254 32.086 31.700 0.221 0.000 0.810 117 F N 3.721 123.708 119.950 0.061 0.000 2.595 117 F HA 0.061 4.588 4.527 -0.001 0.000 0.359 117 F C -0.020 175.731 175.800 -0.082 0.000 1.147 117 F CA -0.092 57.681 58.000 -0.379 0.000 1.341 117 F CB 0.211 38.755 39.000 -0.759 0.000 1.104 117 F HN 0.356 nan 8.300 nan 0.000 0.603 118 W N 5.527 125.940 121.300 -1.478 0.000 1.664 118 W HA 0.391 5.046 4.660 -0.010 0.000 0.428 118 W C 0.752 176.618 176.519 -1.089 0.000 0.726 118 W CA -0.880 55.939 57.345 -0.877 0.000 1.774 118 W CB 0.490 29.675 29.460 -0.459 0.000 1.801 118 W HN 0.655 nan 8.180 nan 0.000 0.243 119 G N 0.115 108.588 108.800 -0.546 0.000 4.222 119 G HA2 0.280 4.239 3.960 -0.002 0.000 0.301 119 G HA3 0.280 4.239 3.960 -0.002 0.000 0.301 119 G C 1.045 175.946 174.900 0.002 0.000 1.171 119 G CA -0.111 44.873 45.100 -0.193 0.000 0.937 119 G HN 0.461 nan 8.290 nan 0.000 0.557 120 G N -0.061 108.697 108.800 -0.069 0.000 3.141 120 G HA2 0.265 4.224 3.960 -0.002 0.000 0.218 120 G HA3 0.265 4.224 3.960 -0.002 0.000 0.218 120 G C 0.686 175.601 174.900 0.025 0.000 1.170 120 G CA 0.304 45.402 45.100 -0.003 0.000 0.769 120 G HN 0.474 nan 8.290 nan 0.000 0.546 121 S N -0.394 115.320 115.700 0.023 0.000 2.632 121 S HA 0.382 4.851 4.470 -0.002 0.000 0.271 121 S C 1.729 176.366 174.600 0.063 0.000 1.260 121 S CA 0.316 58.538 58.200 0.037 0.000 1.010 121 S CB 1.231 64.453 63.200 0.036 0.000 0.965 121 S HN 0.253 nan 8.310 nan 0.000 0.534 122 T N 1.098 115.685 114.554 0.054 0.000 3.107 122 T HA 0.351 4.700 4.350 -0.002 0.000 0.249 122 T C 0.469 175.200 174.700 0.052 0.000 1.096 122 T CA 0.099 62.234 62.100 0.058 0.000 1.012 122 T CB -0.475 68.421 68.868 0.046 0.000 0.977 122 T HN 0.498 nan 8.240 nan 0.000 0.527 123 I N 3.655 124.254 120.570 0.050 0.000 2.312 123 I HA 0.235 4.404 4.170 -0.002 0.000 0.290 123 I C 0.620 176.771 176.117 0.057 0.000 1.008 123 I CA -0.853 60.475 61.300 0.047 0.000 1.226 123 I CB 1.533 39.558 38.000 0.041 0.000 1.371 123 I HN 0.109 nan 8.210 nan 0.000 0.468 124 D N 3.342 123.776 120.400 0.057 0.000 2.379 124 D HA -0.123 4.516 4.640 -0.002 0.000 0.243 124 D C 1.113 177.451 176.300 0.064 0.000 1.088 124 D CA 0.477 54.516 54.000 0.065 0.000 0.925 124 D CB -0.164 40.671 40.800 0.058 0.000 0.888 124 D HN 0.630 nan 8.370 nan 0.000 0.529 125 T N -3.962 110.627 114.554 0.059 0.000 3.170 125 T HA 0.194 4.542 4.350 -0.002 0.000 0.288 125 T C 0.130 174.868 174.700 0.063 0.000 0.992 125 T CA -0.726 61.408 62.100 0.058 0.000 0.909 125 T CB 0.174 69.069 68.868 0.045 0.000 1.133 125 T HN 0.162 nan 8.240 nan 0.000 0.530 126 E N 1.275 121.516 120.200 0.067 0.000 2.234 126 E HA 0.531 4.880 4.350 -0.002 0.000 0.266 126 E C -1.150 175.500 176.600 0.083 0.000 0.877 126 E CA -0.852 55.592 56.400 0.073 0.000 0.758 126 E CB 1.476 31.213 29.700 0.061 0.000 1.170 126 E HN 0.318 nan 8.360 nan 0.000 0.415 127 L N 4.266 125.559 121.223 0.116 0.000 2.292 127 L HA 0.500 4.838 4.340 -0.002 0.000 0.284 127 L C -0.082 176.938 176.870 0.250 0.000 1.065 127 L CA -0.355 54.578 54.840 0.155 0.000 0.806 127 L CB 1.204 43.375 42.059 0.187 0.000 1.175 127 L HN 0.491 nan 8.230 nan 0.000 0.431 128 K N 2.393 122.879 120.400 0.142 0.000 2.525 128 K HA 0.366 4.685 4.320 -0.002 0.000 0.254 128 K C -1.328 174.984 176.600 -0.480 0.000 0.934 128 K CA -0.625 55.608 56.287 -0.090 0.000 0.802 128 K CB 2.840 35.287 32.500 -0.089 0.000 1.295 128 K HN 0.293 nan 8.250 nan 0.000 0.433 129 V N 5.125 124.329 119.914 -1.183 0.000 2.963 129 V HA 0.236 4.355 4.120 -0.002 0.000 0.306 129 V C -0.087 175.677 176.094 -0.551 0.000 1.077 129 V CA -0.015 61.479 62.300 -1.344 0.000 1.124 129 V CB 0.568 31.550 31.823 -1.401 0.000 0.987 129 V HN 0.656 nan 8.190 nan 0.000 0.487 130 I N 6.129 126.490 120.570 -0.349 0.000 2.304 130 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 130 I C 1.326 177.379 176.117 -0.107 0.000 1.018 130 I CA -0.452 60.771 61.300 -0.128 0.000 1.260 130 I CB 1.319 39.320 38.000 0.001 0.000 1.390 130 I HN 0.828 nan 8.210 nan 0.000 0.475 131 D N 3.295 123.634 120.400 -0.101 0.000 2.191 131 D HA -0.276 4.363 4.640 -0.002 0.000 0.195 131 D C 1.553 177.805 176.300 -0.080 0.000 1.003 131 D CA 2.078 56.015 54.000 -0.104 0.000 0.867 131 D CB -0.603 40.134 40.800 -0.105 0.000 0.926 131 D HN 0.641 nan 8.370 nan 0.000 0.450 132 T N -2.332 112.200 114.554 -0.036 0.000 3.160 132 T HA -0.011 4.338 4.350 -0.002 0.000 0.257 132 T C 1.043 175.831 174.700 0.146 0.000 1.147 132 T CA 0.265 62.358 62.100 -0.012 0.000 1.064 132 T CB -0.665 68.224 68.868 0.035 0.000 0.949 132 T HN 0.223 nan 8.240 nan 0.000 0.526 133 N N 0.059 118.818 118.700 0.098 0.000 2.279 133 N HA 0.310 5.048 4.740 -0.002 0.000 0.226 133 N C -0.697 174.860 175.510 0.078 0.000 1.126 133 N CA -0.531 52.597 53.050 0.130 0.000 0.846 133 N CB 0.224 38.778 38.487 0.111 0.000 1.050 133 N HN 0.366 nan 8.380 nan 0.000 0.502 134 C N 0.250 119.573 119.300 0.038 0.000 3.154 134 C HA 0.670 5.129 4.460 -0.002 0.000 0.312 134 C C -0.233 174.733 174.990 -0.040 0.000 1.349 134 C CA -1.209 57.801 59.018 -0.014 0.000 1.518 134 C CB 1.078 28.787 27.740 -0.052 0.000 1.934 134 C HN 0.241 nan 8.230 nan 0.000 0.462 135 I N -0.334 120.167 120.570 -0.115 0.000 3.002 135 I HA 0.625 4.794 4.170 -0.002 0.000 0.310 135 I C -1.113 174.899 176.117 -0.175 0.000 1.087 135 I CA -0.496 60.702 61.300 -0.171 0.000 1.017 135 I CB 1.659 39.465 38.000 -0.323 0.000 1.226 135 I HN 0.443 nan 8.210 nan 0.000 0.443 136 N N 2.472 121.064 118.700 -0.180 0.000 2.417 136 N HA 0.426 5.165 4.740 -0.002 0.000 0.274 136 N C -1.045 174.449 175.510 -0.027 0.000 0.987 136 N CA -0.344 52.638 53.050 -0.113 0.000 0.912 136 N CB 2.521 40.864 38.487 -0.240 0.000 1.177 136 N HN 0.402 nan 8.380 nan 0.000 0.490 137 V N 4.185 124.115 119.914 0.027 0.000 2.383 137 V HA 0.362 4.481 4.120 -0.002 0.000 0.275 137 V C 0.909 177.090 176.094 0.145 0.000 1.036 137 V CA -0.729 61.602 62.300 0.052 0.000 0.889 137 V CB 0.749 32.595 31.823 0.039 0.000 0.985 137 V HN 0.466 nan 8.190 nan 0.000 0.459 138 I N 4.910 125.568 120.570 0.147 0.000 2.588 138 I HA 0.174 4.342 4.170 -0.002 0.000 0.283 138 I C 0.380 176.471 176.117 -0.043 0.000 1.119 138 I CA -0.081 61.214 61.300 -0.008 0.000 1.419 138 I CB 0.453 38.440 38.000 -0.023 0.000 1.394 138 I HN 0.554 nan 8.210 nan 0.000 0.562 139 Q N 6.509 126.234 119.800 -0.124 0.000 2.204 139 Q HA 0.324 4.663 4.340 -0.002 0.000 0.254 139 Q C -1.725 174.217 176.000 -0.097 0.000 0.981 139 Q CA -2.040 53.716 55.803 -0.078 0.000 0.897 139 Q CB 0.629 29.325 28.738 -0.070 0.000 1.273 139 Q HN 0.277 nan 8.270 nan 0.000 0.464 140 P HA -0.189 nan 4.420 nan 0.000 0.218 140 P C 0.292 177.543 177.300 -0.082 0.000 1.146 140 P CA 1.581 64.643 63.100 -0.062 0.000 0.820 140 P CB 0.210 31.885 31.700 -0.042 0.000 0.778 141 D N -2.368 117.976 120.400 -0.094 0.000 2.395 141 D HA 0.114 4.753 4.640 -0.002 0.000 0.226 141 D C 1.331 177.544 176.300 -0.145 0.000 1.146 141 D CA 0.293 54.234 54.000 -0.098 0.000 0.830 141 D CB -0.824 39.930 40.800 -0.077 0.000 0.958 141 D HN 0.214 nan 8.370 nan 0.000 0.501 142 G N 0.213 108.896 108.800 -0.197 0.000 2.212 142 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.266 142 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.266 142 G C 0.462 175.061 174.900 -0.502 0.000 0.978 142 G CA 0.552 45.471 45.100 -0.302 0.000 0.632 142 G HN 0.646 nan 8.290 nan 0.000 0.537 143 S N -0.665 114.824 115.700 -0.352 0.000 2.589 143 S HA 0.618 5.086 4.470 -0.002 0.000 0.265 143 S C -0.099 174.232 174.600 -0.448 0.000 1.342 143 S CA -0.181 57.827 58.200 -0.320 0.000 1.005 143 S CB 0.338 63.458 63.200 -0.135 0.000 0.909 143 S HN 0.375 nan 8.310 nan 0.000 0.555 144 Y N 0.919 121.203 120.300 -0.026 0.000 2.429 144 Y HA 0.542 5.090 4.550 -0.004 0.000 0.342 144 Y C 0.419 176.302 175.900 -0.028 0.000 1.004 144 Y CA -0.813 57.268 58.100 -0.031 0.000 1.075 144 Y CB 1.397 39.832 38.460 -0.042 0.000 1.214 144 Y HN 0.625 nan 8.280 nan 0.000 0.455 145 R N 1.391 121.977 120.500 0.144 0.000 2.437 145 R HA 0.568 4.907 4.340 -0.002 0.000 0.310 145 R C -0.851 175.478 176.300 0.049 0.000 0.955 145 R CA -0.507 55.637 56.100 0.073 0.000 0.851 145 R CB 1.389 31.722 30.300 0.055 0.000 1.161 145 R HN 0.703 nan 8.270 nan 0.000 0.446 146 S N 2.625 118.339 115.700 0.023 0.000 2.513 146 S HA 0.138 4.607 4.470 -0.002 0.000 0.276 146 S C -0.702 173.901 174.600 0.005 0.000 1.254 146 S CA -0.406 57.787 58.200 -0.012 0.000 1.053 146 S CB 0.769 63.950 63.200 -0.031 0.000 0.958 146 S HN 0.690 nan 8.310 nan 0.000 0.491 147 E N 3.527 123.720 120.200 -0.012 0.000 2.256 147 E HA 0.272 4.620 4.350 -0.002 0.000 0.268 147 E C -0.998 175.618 176.600 0.027 0.000 0.877 147 E CA -0.609 55.810 56.400 0.032 0.000 0.757 147 E CB 1.200 30.937 29.700 0.062 0.000 1.183 147 E HN 0.700 nan 8.360 nan 0.000 0.418 148 E N 3.451 123.703 120.200 0.087 0.000 2.383 148 E HA 0.363 4.712 4.350 -0.002 0.000 0.264 148 E C -0.316 176.356 176.600 0.120 0.000 1.050 148 E CA -0.146 56.318 56.400 0.106 0.000 0.896 148 E CB 0.988 30.799 29.700 0.184 0.000 0.982 148 E HN 0.389 nan 8.360 nan 0.000 0.424 149 L N -0.286 120.996 121.223 0.099 0.000 2.540 149 L HA 0.527 4.865 4.340 -0.002 0.000 0.256 149 L C -0.507 176.418 176.870 0.092 0.000 1.001 149 L CA -1.025 53.886 54.840 0.118 0.000 0.843 149 L CB 1.730 43.832 42.059 0.071 0.000 1.436 149 L HN 0.192 nan 8.230 nan 0.000 0.410 150 N N 0.651 119.407 118.700 0.094 0.000 2.454 150 N HA 0.351 5.090 4.740 -0.002 0.000 0.177 150 N C -0.549 174.979 175.510 0.031 0.000 1.049 150 N CA 0.501 53.593 53.050 0.069 0.000 0.887 150 N CB 0.732 39.261 38.487 0.071 0.000 1.095 150 N HN 0.566 nan 8.380 nan 0.000 0.446 151 L N 0.117 121.352 121.223 0.020 0.000 2.472 151 L HA 0.577 4.916 4.340 -0.002 0.000 0.260 151 L C -1.758 175.087 176.870 -0.042 0.000 0.963 151 L CA -0.722 54.105 54.840 -0.020 0.000 0.829 151 L CB 2.254 44.339 42.059 0.044 0.000 1.348 151 L HN -0.279 nan 8.230 nan 0.000 0.408 152 V N 5.397 125.219 119.914 -0.152 0.000 2.638 152 V HA 0.559 4.678 4.120 -0.002 0.000 0.306 152 V C -0.676 175.454 176.094 0.060 0.000 1.052 152 V CA -0.545 61.697 62.300 -0.096 0.000 0.885 152 V CB 1.937 33.514 31.823 -0.410 0.000 0.999 152 V HN 0.504 nan 8.190 nan 0.000 0.424 153 I N 5.790 126.470 120.570 0.184 0.000 2.321 153 I HA 0.546 4.715 4.170 -0.002 0.000 0.291 153 I C -0.150 176.170 176.117 0.339 0.000 0.998 153 I CA -0.187 61.274 61.300 0.268 0.000 1.227 153 I CB 1.323 39.514 38.000 0.318 0.000 1.368 153 I HN 0.555 nan 8.210 nan 0.000 0.466 154 I N 3.438 124.223 120.570 0.358 0.000 2.934 154 I HA 0.682 4.851 4.170 -0.002 0.000 0.306 154 I C 0.450 176.761 176.117 0.323 0.000 1.110 154 I CA -0.630 60.868 61.300 0.331 0.000 1.019 154 I CB 2.385 40.583 38.000 0.330 0.000 1.227 154 I HN 0.613 nan 8.210 nan 0.000 0.434 155 G N 4.282 113.166 108.800 0.141 0.000 2.594 155 G HA2 0.347 4.305 3.960 -0.002 0.000 0.243 155 G HA3 0.347 4.305 3.960 -0.002 0.000 0.243 155 G C -2.634 172.381 174.900 0.191 0.000 1.229 155 G CA -0.785 44.378 45.100 0.104 0.000 0.843 155 G HN 0.446 nan 8.290 nan 0.000 0.578 156 P HA 0.096 nan 4.420 nan 0.000 0.272 156 P C 0.367 177.739 177.300 0.119 0.000 1.240 156 P CA -0.239 62.998 63.100 0.228 0.000 0.791 156 P CB 1.463 33.335 31.700 0.286 0.000 0.978 157 S N -0.062 115.683 115.700 0.075 0.000 2.307 157 S HA 0.373 4.842 4.470 -0.002 0.000 0.252 157 S C 1.859 176.460 174.600 0.001 0.000 1.204 157 S CA 0.315 58.526 58.200 0.018 0.000 1.018 157 S CB -0.554 62.653 63.200 0.011 0.000 1.077 157 S HN 0.473 nan 8.310 nan 0.000 0.454 158 A N 0.974 123.798 122.820 0.008 0.000 1.869 158 A HA -0.098 4.220 4.320 -0.002 0.000 0.218 158 A C 1.026 178.494 177.584 -0.194 0.000 1.203 158 A CA 1.926 53.990 52.037 0.045 0.000 0.638 158 A CB -1.035 18.082 19.000 0.195 0.000 0.831 158 A HN 0.742 nan 8.150 nan 0.000 0.450 159 D N -0.182 120.014 120.400 -0.340 0.000 2.344 159 D HA 0.266 4.904 4.640 -0.002 0.000 0.253 159 D C 0.993 177.072 176.300 -0.368 0.000 1.255 159 D CA -0.119 53.454 54.000 -0.712 0.000 0.894 159 D CB 0.183 40.705 40.800 -0.463 0.000 1.067 159 D HN 0.355 nan 8.370 nan 0.000 0.492 160 I N 3.911 124.246 120.570 -0.391 0.000 2.454 160 I HA -0.236 3.933 4.170 -0.002 0.000 0.254 160 I C 1.961 177.929 176.117 -0.248 0.000 1.156 160 I CA 0.848 61.998 61.300 -0.251 0.000 1.433 160 I CB -0.116 37.638 38.000 -0.410 0.000 1.082 160 I HN 0.563 nan 8.210 nan 0.000 0.432 161 I N -1.962 118.401 120.570 -0.345 0.000 3.875 161 I HA 0.080 4.249 4.170 -0.002 0.000 0.329 161 I C 1.207 176.986 176.117 -0.563 0.000 1.295 161 I CA -0.019 60.971 61.300 -0.517 0.000 1.129 161 I CB -0.187 37.717 38.000 -0.160 0.000 1.008 161 I HN 0.098 nan 8.210 nan 0.000 0.413 162 Q N 2.382 122.019 119.800 -0.272 0.000 2.844 162 Q HA 0.232 4.570 4.340 -0.002 0.000 0.235 162 Q C -1.074 174.999 176.000 0.120 0.000 1.336 162 Q CA -0.626 55.111 55.803 -0.109 0.000 1.026 162 Q CB 0.103 28.808 28.738 -0.054 0.000 1.513 162 Q HN 0.289 nan 8.270 nan 0.000 0.577 163 F N 2.346 122.389 119.950 0.156 0.000 2.399 163 F HA 0.315 4.842 4.527 -0.001 0.000 0.342 163 F C 0.584 176.498 175.800 0.190 0.000 1.106 163 F CA -0.824 57.307 58.000 0.219 0.000 1.196 163 F CB 0.629 39.831 39.000 0.337 0.000 1.163 163 F HN 0.457 nan 8.300 nan 0.000 0.547 164 E N 0.198 120.632 120.200 0.390 0.000 2.401 164 E HA 0.423 4.771 4.350 -0.002 0.000 0.280 164 E C -2.095 174.630 176.600 0.210 0.000 1.039 164 E CA -1.071 55.480 56.400 0.251 0.000 0.814 164 E CB 1.426 31.221 29.700 0.159 0.000 1.275 164 E HN 0.521 nan 8.360 nan 0.000 0.448 165 C N 2.417 121.804 119.300 0.144 0.000 2.251 165 C HA 0.599 5.058 4.460 -0.002 0.000 0.323 165 C C -0.596 174.446 174.990 0.087 0.000 1.241 165 C CA -0.183 58.913 59.018 0.130 0.000 1.601 165 C CB -0.882 26.938 27.740 0.133 0.000 2.251 165 C HN 0.674 nan 8.230 nan 0.000 0.488 166 K N 4.010 124.471 120.400 0.103 0.000 2.395 166 K HA 0.918 5.237 4.320 -0.002 0.000 0.245 166 K C -0.956 175.670 176.600 0.043 0.000 1.017 166 K CA -0.328 55.982 56.287 0.039 0.000 0.852 166 K CB 1.892 34.379 32.500 -0.021 0.000 1.311 166 K HN 0.661 nan 8.250 nan 0.000 0.452 167 S N -0.185 115.482 115.700 -0.055 0.000 2.587 167 S HA 0.510 4.979 4.470 -0.002 0.000 0.269 167 S C -1.044 173.450 174.600 -0.176 0.000 1.154 167 S CA -1.036 57.127 58.200 -0.063 0.000 0.824 167 S CB 0.261 63.537 63.200 0.126 0.000 1.118 167 S HN 0.403 nan 8.310 nan 0.000 0.462 168 F N 1.790 121.798 119.950 0.096 0.000 2.443 168 F HA 0.595 5.120 4.527 -0.003 0.000 0.353 168 F C 1.488 177.346 175.800 0.097 0.000 1.101 168 F CA 0.706 58.742 58.000 0.061 0.000 1.226 168 F CB 0.585 39.609 39.000 0.040 0.000 1.140 168 F HN 0.982 nan 8.300 nan 0.000 0.557 169 G N 0.856 109.818 108.800 0.271 0.000 2.525 169 G HA2 0.352 4.310 3.960 -0.002 0.000 0.287 169 G HA3 0.352 4.310 3.960 -0.002 0.000 0.287 169 G C -1.662 173.385 174.900 0.244 0.000 1.350 169 G CA -0.189 45.040 45.100 0.216 0.000 1.039 169 G HN 0.693 nan 8.290 nan 0.000 0.513 170 H N -2.312 116.817 119.070 0.100 0.000 2.928 170 H HA 0.414 4.968 4.556 -0.003 0.000 0.371 170 H C 0.829 176.191 175.328 0.056 0.000 1.186 170 H CA -0.471 55.624 56.048 0.077 0.000 1.134 170 H CB 2.041 31.853 29.762 0.083 0.000 1.824 170 H HN 0.386 nan 8.280 nan 0.000 0.554 171 E N 1.544 121.511 120.200 -0.388 0.000 2.118 171 E HA -0.106 4.242 4.350 -0.002 0.000 0.195 171 E C 1.246 177.864 176.600 0.029 0.000 0.992 171 E CA 1.724 58.023 56.400 -0.167 0.000 0.804 171 E CB 0.222 29.774 29.700 -0.246 0.000 0.741 171 E HN 0.295 nan 8.360 nan 0.000 0.458 172 V N -1.005 119.043 119.914 0.224 0.000 3.305 172 V HA 0.213 4.332 4.120 -0.002 0.000 0.247 172 V C -0.078 176.129 176.094 0.189 0.000 1.426 172 V CA -0.124 62.293 62.300 0.195 0.000 1.162 172 V CB 0.317 32.234 31.823 0.157 0.000 0.961 172 V HN 0.013 nan 8.190 nan 0.000 0.449 173 L N 2.192 123.576 121.223 0.269 0.000 2.397 173 L HA 0.350 4.689 4.340 -0.002 0.000 0.271 173 L C -0.076 176.827 176.870 0.054 0.000 1.148 173 L CA 0.291 55.135 54.840 0.007 0.000 0.825 173 L CB 0.362 42.255 42.059 -0.277 0.000 1.117 173 L HN 0.302 nan 8.230 nan 0.000 0.456 174 N N 3.351 122.057 118.700 0.010 0.000 2.949 174 N HA 0.215 4.954 4.740 -0.002 0.000 0.243 174 N C 0.965 176.511 175.510 0.059 0.000 1.113 174 N CA -0.304 52.785 53.050 0.066 0.000 0.980 174 N CB 0.701 39.239 38.487 0.085 0.000 1.256 174 N HN 0.567 nan 8.380 nan 0.000 0.508 175 L N 0.081 121.354 121.223 0.083 0.000 2.127 175 L HA -0.178 4.160 4.340 -0.002 0.000 0.211 175 L C 2.426 179.403 176.870 0.178 0.000 1.089 175 L CA 1.221 56.137 54.840 0.128 0.000 0.757 175 L CB -0.734 41.431 42.059 0.178 0.000 0.899 175 L HN 0.580 nan 8.230 nan 0.000 0.434 176 T N -2.530 112.126 114.554 0.169 0.000 3.148 176 T HA -0.024 4.324 4.350 -0.002 0.000 0.253 176 T C 1.359 176.180 174.700 0.201 0.000 1.134 176 T CA 0.118 62.327 62.100 0.182 0.000 1.051 176 T CB -0.120 68.841 68.868 0.155 0.000 0.959 176 T HN 0.568 nan 8.240 nan 0.000 0.525 177 R N 0.370 121.006 120.500 0.228 0.000 2.569 177 R HA 0.249 4.588 4.340 -0.002 0.000 0.422 177 R C 0.478 177.048 176.300 0.449 0.000 0.980 177 R CA -0.285 56.031 56.100 0.360 0.000 1.164 177 R CB -0.295 30.208 30.300 0.339 0.000 1.520 177 R HN 0.315 nan 8.270 nan 0.000 0.567 178 N N 0.376 119.232 118.700 0.261 0.000 2.235 178 N HA 0.134 4.873 4.740 -0.002 0.000 0.231 178 N C 0.899 176.520 175.510 0.185 0.000 1.177 178 N CA 0.319 53.449 53.050 0.134 0.000 0.874 178 N CB 1.056 39.440 38.487 -0.172 0.000 1.097 178 N HN 0.357 nan 8.380 nan 0.000 0.518 179 G N 0.255 109.278 108.800 0.372 0.000 2.234 179 G HA2 -0.400 3.558 3.960 -0.002 0.000 0.260 179 G HA3 -0.400 3.558 3.960 -0.002 0.000 0.260 179 G C 0.526 175.667 174.900 0.402 0.000 0.987 179 G CA 0.630 46.004 45.100 0.457 0.000 0.625 179 G HN 0.310 nan 8.290 nan 0.000 0.532 180 Y N 0.872 121.239 120.300 0.112 0.000 2.153 180 Y HA 0.357 4.907 4.550 -0.001 0.000 0.289 180 Y C 2.261 178.284 175.900 0.205 0.000 1.127 180 Y CA 1.635 59.825 58.100 0.150 0.000 1.131 180 Y CB -0.810 37.747 38.460 0.163 0.000 0.995 180 Y HN 1.457 nan 8.280 nan 0.000 0.505 181 G N -0.509 108.508 108.800 0.362 0.000 2.707 181 G HA2 0.155 4.114 3.960 -0.002 0.000 0.686 181 G HA3 0.155 4.114 3.960 -0.002 0.000 0.686 181 G C -0.607 174.438 174.900 0.242 0.000 1.315 181 G CA -0.386 44.863 45.100 0.249 0.000 0.832 181 G HN 0.831 nan 8.290 nan 0.000 0.573 182 S N -1.538 114.283 115.700 0.202 0.000 2.570 182 S HA 0.780 5.249 4.470 -0.002 0.000 0.270 182 S C -0.269 174.443 174.600 0.188 0.000 1.149 182 S CA 0.097 58.422 58.200 0.208 0.000 0.837 182 S CB 1.667 65.001 63.200 0.223 0.000 1.124 182 S HN 1.611 nan 8.310 nan 0.000 0.465 183 T N 3.266 117.943 114.554 0.205 0.000 2.902 183 T HA 0.216 4.564 4.350 -0.002 0.000 0.301 183 T C -0.356 174.450 174.700 0.177 0.000 1.012 183 T CA 0.078 62.275 62.100 0.162 0.000 1.151 183 T CB 0.050 69.025 68.868 0.179 0.000 0.946 183 T HN 0.484 nan 8.240 nan 0.000 0.542 184 Q N 2.104 121.947 119.800 0.073 0.000 2.256 184 Q HA 0.349 4.688 4.340 -0.002 0.000 0.257 184 Q C -1.141 174.846 176.000 -0.021 0.000 0.936 184 Q CA -0.408 55.456 55.803 0.102 0.000 0.903 184 Q CB 1.523 30.320 28.738 0.099 0.000 1.263 184 Q HN 0.646 nan 8.270 nan 0.000 0.440 185 Y N 1.686 122.017 120.300 0.053 0.000 2.334 185 Y HA 0.430 4.979 4.550 -0.002 0.000 0.336 185 Y C 0.162 176.118 175.900 0.092 0.000 0.960 185 Y CA -0.484 57.658 58.100 0.070 0.000 1.164 185 Y CB 1.103 39.572 38.460 0.016 0.000 1.155 185 Y HN 0.410 nan 8.280 nan 0.000 0.478 186 I N 4.904 125.602 120.570 0.214 0.000 2.307 186 I HA 0.374 4.543 4.170 -0.002 0.000 0.289 186 I C -0.060 176.216 176.117 0.266 0.000 1.021 186 I CA -0.708 60.716 61.300 0.207 0.000 1.224 186 I CB 0.824 38.899 38.000 0.124 0.000 1.376 186 I HN 0.447 nan 8.210 nan 0.000 0.470 187 R N 5.973 126.643 120.500 0.283 0.000 2.316 187 R HA 0.480 4.818 4.340 -0.002 0.000 0.314 187 R C -1.033 175.472 176.300 0.342 0.000 1.069 187 R CA 0.060 56.348 56.100 0.313 0.000 0.959 187 R CB 0.620 31.095 30.300 0.292 0.000 0.987 187 R HN 0.467 nan 8.270 nan 0.000 0.446 188 F N 0.744 120.717 119.950 0.038 0.000 2.703 188 F HA 0.358 4.884 4.527 -0.003 0.000 0.308 188 F C -1.412 174.266 175.800 -0.204 0.000 1.126 188 F CA -0.560 57.166 58.000 -0.456 0.000 0.959 188 F CB 2.101 40.873 39.000 -0.381 0.000 1.297 188 F HN 0.366 nan 8.300 nan 0.000 0.441 189 S N 4.595 119.291 115.700 -1.674 0.000 2.575 189 S HA 0.584 5.053 4.470 -0.002 0.000 0.278 189 S C -2.621 171.275 174.600 -1.172 0.000 1.139 189 S CA -1.333 56.423 58.200 -0.738 0.000 0.954 189 S CB 2.246 65.532 63.200 0.144 0.000 1.054 189 S HN 0.515 nan 8.310 nan 0.000 0.483 190 P HA 0.262 nan 4.420 nan 0.000 0.261 190 P C -0.067 177.076 177.300 -0.262 0.000 1.268 190 P CA 0.131 62.981 63.100 -0.416 0.000 0.833 190 P CB 0.245 31.771 31.700 -0.291 0.000 1.231 191 D N -0.549 119.742 120.400 -0.182 0.000 2.339 191 D HA 0.127 4.766 4.640 -0.002 0.000 0.217 191 D C 0.183 176.074 176.300 -0.682 0.000 1.050 191 D CA 0.705 54.498 54.000 -0.345 0.000 0.856 191 D CB 0.124 40.763 40.800 -0.270 0.000 0.922 191 D HN 0.210 nan 8.370 nan 0.000 0.518 192 F N -0.826 119.001 119.950 -0.204 0.000 2.643 192 F HA 0.461 4.986 4.527 -0.003 0.000 0.314 192 F C 0.396 176.055 175.800 -0.236 0.000 1.096 192 F CA -0.870 56.996 58.000 -0.225 0.000 0.953 192 F CB 2.184 40.988 39.000 -0.327 0.000 1.345 192 F HN -0.460 nan 8.300 nan 0.000 0.468 193 T N 0.290 114.799 114.554 -0.074 0.000 2.762 193 T HA 0.724 5.073 4.350 -0.002 0.000 0.301 193 T C -1.871 172.625 174.700 -0.340 0.000 1.299 193 T CA -0.608 61.364 62.100 -0.215 0.000 1.005 193 T CB 0.790 69.770 68.868 0.187 0.000 1.377 193 T HN 0.283 nan 8.240 nan 0.000 0.504 194 F N 0.205 120.329 119.950 0.289 0.000 2.507 194 F HA 0.737 5.263 4.527 -0.003 0.000 0.327 194 F C 1.028 177.048 175.800 0.367 0.000 1.068 194 F CA -0.862 57.281 58.000 0.239 0.000 0.965 194 F CB 1.551 40.622 39.000 0.119 0.000 1.192 194 F HN 0.679 nan 8.300 nan 0.000 0.476 195 G N 0.620 109.739 108.800 0.532 0.000 2.410 195 G HA2 0.654 4.613 3.960 -0.002 0.000 0.330 195 G HA3 0.654 4.613 3.960 -0.002 0.000 0.330 195 G C -1.693 173.432 174.900 0.374 0.000 1.142 195 G CA -0.554 44.825 45.100 0.465 0.000 0.902 195 G HN 0.591 nan 8.290 nan 0.000 0.491 196 F N -1.364 118.665 119.950 0.132 0.000 2.643 196 F HA 0.712 5.237 4.527 -0.002 0.000 0.314 196 F C -0.564 175.284 175.800 0.079 0.000 1.096 196 F CA -1.620 56.411 58.000 0.052 0.000 0.953 196 F CB 1.370 40.381 39.000 0.018 0.000 1.345 196 F HN 0.409 nan 8.300 nan 0.000 0.468 197 E N 0.838 121.101 120.200 0.104 0.000 2.216 197 E HA 0.482 4.830 4.350 -0.002 0.000 0.279 197 E C -1.312 175.375 176.600 0.145 0.000 0.997 197 E CA -0.693 55.738 56.400 0.051 0.000 0.817 197 E CB 1.887 31.597 29.700 0.018 0.000 1.096 197 E HN 0.567 nan 8.360 nan 0.000 0.393 198 E N 1.433 121.722 120.200 0.148 0.000 2.335 198 E HA 0.195 4.544 4.350 -0.002 0.000 0.280 198 E C -1.800 174.886 176.600 0.143 0.000 0.918 198 E CA -0.521 55.954 56.400 0.125 0.000 0.765 198 E CB 1.953 31.662 29.700 0.014 0.000 1.218 198 E HN 0.249 nan 8.360 nan 0.000 0.425 199 S N 4.827 120.584 115.700 0.096 0.000 2.448 199 S HA 0.365 4.834 4.470 -0.002 0.000 0.320 199 S C 0.329 174.980 174.600 0.085 0.000 1.071 199 S CA -0.538 57.721 58.200 0.098 0.000 1.113 199 S CB 0.123 63.365 63.200 0.071 0.000 0.972 199 S HN 0.636 nan 8.310 nan 0.000 0.465 200 L N 3.544 124.833 121.223 0.110 0.000 2.592 200 L HA 0.251 4.590 4.340 -0.002 0.000 0.227 200 L C 0.669 177.589 176.870 0.083 0.000 1.127 200 L CA 0.119 55.020 54.840 0.101 0.000 0.884 200 L CB -0.137 42.007 42.059 0.142 0.000 1.065 200 L HN 0.635 nan 8.230 nan 0.000 0.457 201 E N 0.598 120.843 120.200 0.075 0.000 2.606 201 E HA -0.053 4.296 4.350 -0.002 0.000 0.248 201 E C 0.917 177.544 176.600 0.046 0.000 1.005 201 E CA -0.323 56.110 56.400 0.056 0.000 0.946 201 E CB 1.181 30.910 29.700 0.049 0.000 0.928 201 E HN 0.052 nan 8.360 nan 0.000 0.494 202 V N 3.351 123.288 119.914 0.039 0.000 2.488 202 V HA -0.142 3.976 4.120 -0.002 0.000 0.246 202 V C 0.937 177.047 176.094 0.027 0.000 1.046 202 V CA 1.310 63.629 62.300 0.032 0.000 1.053 202 V CB -0.235 31.605 31.823 0.027 0.000 0.679 202 V HN 0.631 nan 8.190 nan 0.000 0.458 203 D N 0.933 121.348 120.400 0.025 0.000 2.356 203 D HA 0.107 4.746 4.640 -0.002 0.000 0.258 203 D C 0.922 177.236 176.300 0.022 0.000 1.279 203 D CA 1.035 55.048 54.000 0.021 0.000 1.016 203 D CB 0.408 41.219 40.800 0.019 0.000 1.107 203 D HN 0.400 nan 8.370 nan 0.000 0.544 204 T N -1.806 112.760 114.554 0.019 0.000 3.316 204 T HA 0.162 4.511 4.350 -0.002 0.000 0.253 204 T C 0.056 174.767 174.700 0.019 0.000 0.995 204 T CA -0.727 61.385 62.100 0.019 0.000 1.031 204 T CB -0.459 68.419 68.868 0.017 0.000 1.125 204 T HN 0.176 nan 8.240 nan 0.000 0.539 205 N N 2.390 121.102 118.700 0.020 0.000 2.723 205 N HA 0.230 4.969 4.740 -0.002 0.000 0.290 205 N C -2.640 172.882 175.510 0.020 0.000 1.882 205 N CA -1.421 51.640 53.050 0.018 0.000 0.851 205 N CB 1.688 40.184 38.487 0.016 0.000 1.234 205 N HN 0.262 nan 8.380 nan 0.000 0.491 206 P HA 0.157 nan 4.420 nan 0.000 0.243 206 P C 0.643 177.955 177.300 0.020 0.000 1.668 206 P CA -0.110 63.004 63.100 0.025 0.000 0.898 206 P CB -0.208 31.509 31.700 0.028 0.000 1.637 207 L N -0.020 121.213 121.223 0.017 0.000 2.675 207 L HA 0.060 4.399 4.340 -0.002 0.000 0.239 207 L C 1.750 178.627 176.870 0.012 0.000 1.151 207 L CA 0.547 55.395 54.840 0.014 0.000 0.905 207 L CB -0.526 41.540 42.059 0.012 0.000 1.057 207 L HN 0.144 nan 8.230 nan 0.000 0.435 208 L N -4.149 117.082 121.223 0.012 0.000 2.966 208 L HA 0.701 5.039 4.340 -0.002 0.000 0.262 208 L C 0.671 177.545 176.870 0.007 0.000 1.165 208 L CA -0.167 54.678 54.840 0.008 0.000 0.978 208 L CB 0.265 42.327 42.059 0.006 0.000 1.337 208 L HN 0.069 nan 8.230 nan 0.000 0.563 209 G N 1.110 109.918 108.800 0.013 0.000 2.472 209 G HA2 0.203 4.161 3.960 -0.002 0.000 0.205 209 G HA3 0.203 4.161 3.960 -0.002 0.000 0.205 209 G C -0.826 174.086 174.900 0.020 0.000 1.270 209 G CA -0.280 44.828 45.100 0.014 0.000 0.974 209 G HN 0.753 nan 8.290 nan 0.000 0.542 210 A N -0.676 122.155 122.820 0.018 0.000 2.355 210 A HA 0.954 5.273 4.320 -0.002 0.000 0.324 210 A C 0.695 178.289 177.584 0.018 0.000 1.117 210 A CA 0.733 52.791 52.037 0.035 0.000 0.785 210 A CB 1.351 20.374 19.000 0.038 0.000 1.254 210 A HN 2.420 nan 8.150 nan 0.000 0.453 211 G N 1.121 109.962 108.800 0.068 0.000 2.527 211 G HA2 0.481 4.440 3.960 -0.002 0.000 0.248 211 G HA3 0.481 4.440 3.960 -0.002 0.000 0.248 211 G C -0.479 174.342 174.900 -0.131 0.000 1.231 211 G CA -0.428 44.659 45.100 -0.022 0.000 0.838 211 G HN 0.523 nan 8.290 nan 0.000 0.570 212 K N 1.548 121.688 120.400 -0.433 0.000 2.316 212 K HA 0.405 4.724 4.320 -0.002 0.000 0.267 212 K C -1.115 175.005 176.600 -0.800 0.000 1.025 212 K CA -0.229 55.807 56.287 -0.418 0.000 0.896 212 K CB 1.298 33.633 32.500 -0.275 0.000 1.124 212 K HN 0.330 nan 8.250 nan 0.000 0.451 213 F N 0.306 119.863 119.950 -0.656 0.000 2.618 213 F HA 0.652 5.177 4.527 -0.002 0.000 0.332 213 F C 0.266 175.573 175.800 -0.821 0.000 1.061 213 F CA -1.181 56.320 58.000 -0.832 0.000 0.974 213 F CB 1.571 39.975 39.000 -0.995 0.000 1.310 213 F HN 0.418 nan 8.300 nan 0.000 0.491 214 A N 0.358 122.916 122.820 -0.437 0.000 2.342 214 A HA 0.666 4.985 4.320 -0.002 0.000 0.323 214 A C -0.668 177.126 177.584 0.350 0.000 1.125 214 A CA -0.643 51.284 52.037 -0.183 0.000 0.785 214 A CB 0.630 19.120 19.000 -0.850 0.000 1.221 214 A HN 0.660 nan 8.150 nan 0.000 0.463 215 T N 1.856 116.743 114.554 0.554 0.000 2.916 215 T HA 0.119 4.468 4.350 -0.002 0.000 0.303 215 T C 0.016 174.983 174.700 0.445 0.000 1.025 215 T CA 0.354 62.750 62.100 0.494 0.000 1.142 215 T CB 0.287 69.407 68.868 0.420 0.000 0.947 215 T HN 0.630 nan 8.240 nan 0.000 0.544 216 D N 3.648 124.282 120.400 0.389 0.000 2.358 216 D HA 0.118 4.756 4.640 -0.002 0.000 0.258 216 D C -1.485 174.976 176.300 0.267 0.000 1.223 216 D CA -2.228 52.009 54.000 0.394 0.000 0.886 216 D CB 1.472 42.415 40.800 0.239 0.000 1.120 216 D HN 0.131 nan 8.370 nan 0.000 0.482 217 P HA -0.172 nan 4.420 nan 0.000 0.217 217 P C 0.926 178.288 177.300 0.104 0.000 1.148 217 P CA 1.515 64.730 63.100 0.192 0.000 0.834 217 P CB 0.208 31.939 31.700 0.051 0.000 0.783 218 A N -0.872 121.931 122.820 -0.027 0.000 1.933 218 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 218 A C 2.285 179.791 177.584 -0.130 0.000 1.175 218 A CA 1.710 53.631 52.037 -0.193 0.000 0.628 218 A CB -1.592 17.114 19.000 -0.491 0.000 0.814 218 A HN 0.065 nan 8.150 nan 0.000 0.444 219 V N -0.466 119.439 119.914 -0.015 0.000 2.379 219 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 219 V C 2.712 178.861 176.094 0.091 0.000 1.044 219 V CA 2.351 64.721 62.300 0.117 0.000 1.036 219 V CB -1.184 30.748 31.823 0.182 0.000 0.664 219 V HN 0.594 nan 8.190 nan 0.000 0.453 220 T N 0.692 115.342 114.554 0.160 0.000 2.746 220 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 220 T C 1.897 176.646 174.700 0.082 0.000 1.039 220 T CA 1.804 64.055 62.100 0.252 0.000 1.142 220 T CB -0.332 68.840 68.868 0.507 0.000 0.866 220 T HN 0.288 nan 8.240 nan 0.000 0.444 221 L N 1.546 122.648 121.223 -0.202 0.000 2.056 221 L HA 0.148 4.487 4.340 -0.002 0.000 0.207 221 L C 2.622 179.212 176.870 -0.467 0.000 1.078 221 L CA 1.808 56.242 54.840 -0.678 0.000 0.749 221 L CB -1.181 40.267 42.059 -1.019 0.000 0.901 221 L HN 0.218 nan 8.230 nan 0.000 0.433 222 A N -1.189 121.375 122.820 -0.428 0.000 1.908 222 A HA -0.345 3.973 4.320 -0.002 0.000 0.218 222 A C 2.293 179.632 177.584 -0.408 0.000 1.181 222 A CA 1.992 53.650 52.037 -0.632 0.000 0.627 222 A CB -1.179 17.192 19.000 -1.049 0.000 0.818 222 A HN 0.766 nan 8.150 nan 0.000 0.445 223 H N -0.470 118.440 119.070 -0.266 0.000 2.319 223 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 223 H C 1.937 177.168 175.328 -0.162 0.000 1.092 223 H CA 1.940 57.900 56.048 -0.147 0.000 1.302 223 H CB 0.102 29.889 29.762 0.041 0.000 1.373 223 H HN 0.392 nan 8.280 nan 0.000 0.497 224 E N 0.464 120.741 120.200 0.129 0.000 2.150 224 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 224 E C 2.509 179.094 176.600 -0.025 0.000 0.985 224 E CA 0.648 57.147 56.400 0.164 0.000 0.814 224 E CB -0.142 29.636 29.700 0.129 0.000 0.752 224 E HN 0.572 nan 8.360 nan 0.000 0.466 225 L N 0.354 121.469 121.223 -0.181 0.000 2.201 225 L HA -0.090 4.249 4.340 -0.002 0.000 0.212 225 L C 2.400 179.142 176.870 -0.214 0.000 1.105 225 L CA 0.606 55.331 54.840 -0.193 0.000 0.775 225 L CB -0.289 41.600 42.059 -0.284 0.000 0.913 225 L HN 0.083 nan 8.230 nan 0.000 0.440 226 I N -1.180 119.202 120.570 -0.314 0.000 2.252 226 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 226 I C 2.611 178.366 176.117 -0.603 0.000 1.102 226 I CA 0.898 61.945 61.300 -0.421 0.000 1.385 226 I CB -0.439 37.296 38.000 -0.441 0.000 1.064 226 I HN 0.310 nan 8.210 nan 0.000 0.414 227 H N 0.729 119.571 119.070 -0.380 0.000 2.353 227 H HA -0.073 4.481 4.556 -0.003 0.000 0.300 227 H C 2.368 177.623 175.328 -0.122 0.000 1.090 227 H CA 1.577 57.472 56.048 -0.256 0.000 1.327 227 H CB -0.332 29.399 29.762 -0.051 0.000 1.383 227 H HN 0.342 nan 8.280 nan 0.000 0.508 228 A N 0.755 123.609 122.820 0.056 0.000 1.940 228 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 228 A C 2.845 180.489 177.584 0.101 0.000 1.176 228 A CA 1.707 53.792 52.037 0.080 0.000 0.631 228 A CB -1.148 17.885 19.000 0.054 0.000 0.814 228 A HN 0.479 nan 8.150 nan 0.000 0.446 229 G N -1.015 107.806 108.800 0.035 0.000 2.421 229 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.216 229 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.216 229 G C 1.372 176.450 174.900 0.298 0.000 1.171 229 G CA 1.171 46.365 45.100 0.156 0.000 0.775 229 G HN 0.794 nan 8.290 nan 0.000 0.543 230 H N 0.235 119.393 119.070 0.146 0.000 2.319 230 H HA -0.021 4.533 4.556 -0.002 0.000 0.299 230 H C 3.000 178.428 175.328 0.167 0.000 1.092 230 H CA 1.091 57.206 56.048 0.112 0.000 1.302 230 H CB 0.086 29.885 29.762 0.061 0.000 1.373 230 H HN 0.251 nan 8.280 nan 0.000 0.497 231 R N 0.461 121.135 120.500 0.290 0.000 2.115 231 R HA -0.047 4.292 4.340 -0.002 0.000 0.226 231 R C 2.274 178.707 176.300 0.222 0.000 1.100 231 R CA 0.734 56.971 56.100 0.228 0.000 0.980 231 R CB -0.095 30.315 30.300 0.183 0.000 0.875 231 R HN 0.274 nan 8.270 nan 0.000 0.445 232 L N -0.691 120.665 121.223 0.223 0.000 2.217 232 L HA -0.124 4.214 4.340 -0.002 0.000 0.211 232 L C 1.150 178.036 176.870 0.026 0.000 1.107 232 L CA 1.027 55.942 54.840 0.125 0.000 0.783 232 L CB -0.015 42.099 42.059 0.092 0.000 0.919 232 L HN 0.191 nan 8.230 nan 0.000 0.442 233 Y N -0.399 120.019 120.300 0.196 0.000 2.468 233 Y HA 0.248 4.797 4.550 -0.002 0.000 0.268 233 Y C 1.661 177.770 175.900 0.349 0.000 1.177 233 Y CA 0.159 58.417 58.100 0.264 0.000 1.265 233 Y CB 0.096 38.728 38.460 0.286 0.000 1.103 233 Y HN 0.180 nan 8.280 nan 0.000 0.522 234 G N 1.900 110.909 108.800 0.348 0.000 2.249 234 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.273 234 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.273 234 G C 0.590 175.595 174.900 0.175 0.000 1.036 234 G CA 0.866 46.147 45.100 0.302 0.000 0.824 234 G HN 0.676 nan 8.290 nan 0.000 0.504 235 I N -3.128 117.446 120.570 0.006 0.000 3.707 235 I HA 0.765 4.934 4.170 -0.002 0.000 0.330 235 I C 0.949 176.864 176.117 -0.337 0.000 1.572 235 I CA -0.269 60.677 61.300 -0.590 0.000 1.104 235 I CB 0.440 38.122 38.000 -0.530 0.000 1.240 235 I HN 0.301 nan 8.210 nan 0.000 0.475 236 A N 1.862 124.669 122.820 -0.021 0.000 2.407 236 A HA 0.599 4.918 4.320 -0.002 0.000 0.248 236 A C 0.077 177.687 177.584 0.043 0.000 1.082 236 A CA -0.223 51.844 52.037 0.050 0.000 0.785 236 A CB 0.231 19.318 19.000 0.144 0.000 1.020 236 A HN 0.477 nan 8.150 nan 0.000 0.489 237 I N 2.295 122.851 120.570 -0.023 0.000 2.428 237 I HA 0.049 4.218 4.170 -0.002 0.000 0.289 237 I C 0.817 176.940 176.117 0.009 0.000 1.019 237 I CA -0.568 60.684 61.300 -0.080 0.000 1.351 237 I CB 0.587 38.485 38.000 -0.171 0.000 1.412 237 I HN 0.677 nan 8.210 nan 0.000 0.513 238 N N 8.802 127.512 118.700 0.017 0.000 2.294 238 N HA -0.035 4.703 4.740 -0.002 0.000 0.263 238 N C -1.388 174.127 175.510 0.009 0.000 1.281 238 N CA -0.844 52.222 53.050 0.027 0.000 0.846 238 N CB 1.056 39.556 38.487 0.021 0.000 1.061 238 N HN 0.389 nan 8.380 nan 0.000 0.478 239 P HA -0.163 nan 4.420 nan 0.000 0.223 239 P C 0.769 178.065 177.300 -0.007 0.000 1.144 239 P CA 1.019 64.128 63.100 0.014 0.000 0.783 239 P CB 0.098 31.810 31.700 0.019 0.000 0.771 240 N N 0.450 119.139 118.700 -0.018 0.000 2.494 240 N HA -0.107 4.632 4.740 -0.002 0.000 0.182 240 N C 0.549 176.007 175.510 -0.088 0.000 1.076 240 N CA 0.234 53.263 53.050 -0.035 0.000 0.908 240 N CB -0.502 37.970 38.487 -0.024 0.000 0.967 240 N HN 0.135 nan 8.380 nan 0.000 0.449 241 R N 1.632 122.050 120.500 -0.138 0.000 2.325 241 R HA 0.235 4.574 4.340 -0.002 0.000 0.323 241 R C -0.049 175.991 176.300 -0.432 0.000 1.177 241 R CA -0.391 55.504 56.100 -0.341 0.000 1.018 241 R CB 0.885 30.972 30.300 -0.355 0.000 1.070 241 R HN 0.104 nan 8.270 nan 0.000 0.495 242 V N -0.249 119.485 119.914 -0.300 0.000 3.177 242 V HA 0.683 4.802 4.120 -0.002 0.000 0.319 242 V C -0.768 175.401 176.094 0.124 0.000 1.125 242 V CA -1.020 61.241 62.300 -0.065 0.000 1.029 242 V CB 1.849 33.682 31.823 0.017 0.000 1.119 242 V HN 0.413 nan 8.190 nan 0.000 0.452 243 F N 1.495 121.516 119.950 0.119 0.000 2.556 243 F HA 0.661 5.187 4.527 -0.002 0.000 0.314 243 F C -0.342 175.503 175.800 0.075 0.000 1.106 243 F CA -1.176 56.944 58.000 0.200 0.000 0.911 243 F CB 2.105 41.325 39.000 0.365 0.000 1.190 243 F HN 0.674 nan 8.300 nan 0.000 0.448 244 K N 7.140 127.332 120.400 -0.347 0.000 2.404 244 K HA 0.380 4.698 4.320 -0.002 0.000 0.257 244 K C -0.751 175.448 176.600 -0.669 0.000 1.026 244 K CA -0.447 55.631 56.287 -0.348 0.000 0.951 244 K CB 0.617 32.989 32.500 -0.215 0.000 1.203 244 K HN 0.694 nan 8.250 nan 0.000 0.446 245 V N 2.404 121.970 119.914 -0.580 0.000 2.901 245 V HA -0.225 3.894 4.120 -0.002 0.000 0.290 245 V C 0.080 175.852 176.094 -0.537 0.000 1.326 245 V CA 0.693 62.635 62.300 -0.598 0.000 1.395 245 V CB -0.431 31.208 31.823 -0.308 0.000 0.849 245 V HN 0.870 nan 8.190 nan 0.000 0.504 246 N N 1.080 119.458 118.700 -0.537 0.000 2.299 246 N HA 0.112 4.850 4.740 -0.002 0.000 0.246 246 N C 1.000 176.391 175.510 -0.198 0.000 1.254 246 N CA 0.141 52.997 53.050 -0.324 0.000 0.879 246 N CB 0.457 38.790 38.487 -0.257 0.000 1.214 246 N HN 0.889 nan 8.380 nan 0.000 0.510 247 T N -2.322 112.114 114.554 -0.196 0.000 2.803 247 T HA -0.089 4.259 4.350 -0.002 0.000 0.269 247 T C 0.092 174.735 174.700 -0.095 0.000 1.052 247 T CA 1.011 63.061 62.100 -0.083 0.000 1.136 247 T CB -0.334 68.506 68.868 -0.047 0.000 0.864 247 T HN 0.166 nan 8.240 nan 0.000 0.467 248 N N 0.879 119.481 118.700 -0.164 0.000 2.701 248 N HA 0.640 5.379 4.740 -0.002 0.000 0.258 248 N C -1.474 173.820 175.510 -0.360 0.000 1.262 248 N CA -0.195 52.714 53.050 -0.234 0.000 0.780 248 N CB 1.816 40.187 38.487 -0.193 0.000 1.380 248 N HN 0.556 nan 8.380 nan 0.000 0.548 249 A N 0.834 123.431 122.820 -0.373 0.000 2.435 249 A HA 0.693 5.012 4.320 -0.002 0.000 0.304 249 A C -0.865 176.511 177.584 -0.347 0.000 1.064 249 A CA -0.390 51.432 52.037 -0.358 0.000 0.727 249 A CB 0.936 19.811 19.000 -0.208 0.000 1.284 249 A HN 0.442 nan 8.150 nan 0.000 0.415 250 Y N 0.306 120.639 120.300 0.055 0.000 2.347 250 Y HA 0.356 4.904 4.550 -0.002 0.000 0.274 250 Y C 0.148 176.224 175.900 0.294 0.000 1.124 250 Y CA 0.849 59.057 58.100 0.179 0.000 1.208 250 Y CB 0.003 38.628 38.460 0.275 0.000 1.142 250 Y HN 0.752 nan 8.280 nan 0.000 0.506 251 Y N -1.661 118.735 120.300 0.160 0.000 2.376 251 Y HA 0.520 5.069 4.550 -0.002 0.000 0.321 251 Y C -0.449 175.479 175.900 0.046 0.000 1.189 251 Y CA -2.588 55.558 58.100 0.077 0.000 1.069 251 Y CB 0.683 39.184 38.460 0.069 0.000 1.292 251 Y HN 0.201 nan 8.280 nan 0.000 0.430 252 E N 3.342 123.544 120.200 0.003 0.000 2.230 252 E HA -0.137 4.211 4.350 -0.002 0.000 0.206 252 E C -0.617 175.900 176.600 -0.137 0.000 1.309 252 E CA 1.382 57.741 56.400 -0.068 0.000 0.697 252 E CB -1.040 28.623 29.700 -0.062 0.000 1.146 252 E HN 0.849 nan 8.360 nan 0.000 0.363 253 M N -1.207 118.327 119.600 -0.110 0.000 7.319 253 M HA -0.243 4.235 4.480 -0.002 0.000 0.157 253 M C 0.827 177.044 176.300 -0.139 0.000 0.480 253 M CA 1.841 57.070 55.300 -0.118 0.000 1.311 253 M CB -1.757 30.786 32.600 -0.096 0.000 0.421 253 M HN 0.624 nan 8.290 nan 0.000 0.190 254 S N -2.092 113.542 115.700 -0.111 0.000 3.446 254 S HA 0.461 4.930 4.470 -0.002 0.000 0.129 254 S C -0.280 174.276 174.600 -0.072 0.000 0.819 254 S CA 0.799 58.946 58.200 -0.089 0.000 1.474 254 S CB -0.707 62.461 63.200 -0.053 0.000 1.037 254 S HN 1.835 nan 8.310 nan 0.000 0.680 255 G N 0.808 109.558 108.800 -0.085 0.000 2.682 255 G HA2 0.601 4.559 3.960 -0.002 0.000 0.303 255 G HA3 0.601 4.559 3.960 -0.002 0.000 0.303 255 G C -0.872 173.980 174.900 -0.079 0.000 1.341 255 G CA -0.796 44.256 45.100 -0.080 0.000 0.784 255 G HN 0.319 nan 8.290 nan 0.000 0.497 256 L N 0.161 121.340 121.223 -0.074 0.000 2.453 256 L HA 0.303 4.642 4.340 -0.002 0.000 0.274 256 L C 0.749 177.593 176.870 -0.044 0.000 1.270 256 L CA 0.368 55.175 54.840 -0.055 0.000 0.822 256 L CB 0.131 42.158 42.059 -0.052 0.000 1.091 256 L HN 0.793 nan 8.230 nan 0.000 0.546 257 E N -0.900 119.296 120.200 -0.006 0.000 2.383 257 E HA 0.686 5.034 4.350 -0.002 0.000 0.275 257 E C -1.712 174.941 176.600 0.089 0.000 0.918 257 E CA -0.922 55.490 56.400 0.020 0.000 0.764 257 E CB 2.363 32.071 29.700 0.013 0.000 1.252 257 E HN 0.175 nan 8.360 nan 0.000 0.449 258 V N 1.344 121.346 119.914 0.146 0.000 2.709 258 V HA 0.379 4.498 4.120 -0.002 0.000 0.308 258 V C -0.024 176.208 176.094 0.231 0.000 1.062 258 V CA -0.795 61.620 62.300 0.193 0.000 0.901 258 V CB 1.875 33.829 31.823 0.218 0.000 1.003 258 V HN 0.878 nan 8.190 nan 0.000 0.425 259 S N 3.510 119.309 115.700 0.165 0.000 2.592 259 S HA 0.416 4.885 4.470 -0.002 0.000 0.271 259 S C 0.861 175.647 174.600 0.310 0.000 1.326 259 S CA -0.254 58.057 58.200 0.185 0.000 1.024 259 S CB 0.415 63.679 63.200 0.106 0.000 0.921 259 S HN 0.528 nan 8.310 nan 0.000 0.527 260 F N 0.443 120.425 119.950 0.054 0.000 2.171 260 F HA -0.093 4.432 4.527 -0.003 0.000 0.300 260 F C 2.727 178.534 175.800 0.012 0.000 1.090 260 F CA 1.242 59.258 58.000 0.027 0.000 1.293 260 F CB -0.165 38.865 39.000 0.050 0.000 1.013 260 F HN 0.701 nan 8.300 nan 0.000 0.486 261 E N 0.949 121.282 120.200 0.222 0.000 2.085 261 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 261 E C 1.912 178.630 176.600 0.195 0.000 0.994 261 E CA 1.514 58.018 56.400 0.173 0.000 0.801 261 E CB -0.179 29.619 29.700 0.163 0.000 0.743 261 E HN 0.192 nan 8.360 nan 0.000 0.453 262 E N 0.206 120.479 120.200 0.122 0.000 2.072 262 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 262 E C 2.337 178.861 176.600 -0.127 0.000 0.985 262 E CA 0.893 57.268 56.400 -0.042 0.000 0.801 262 E CB -0.339 29.138 29.700 -0.372 0.000 0.750 262 E HN 0.375 nan 8.360 nan 0.000 0.452 263 L N 0.608 121.801 121.223 -0.051 0.000 2.046 263 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 263 L C 2.856 179.778 176.870 0.086 0.000 1.077 263 L CA 1.425 56.288 54.840 0.038 0.000 0.747 263 L CB -0.435 41.659 42.059 0.059 0.000 0.896 263 L HN 0.095 nan 8.230 nan 0.000 0.432 264 R N -0.174 120.351 120.500 0.042 0.000 2.083 264 R HA -0.170 4.169 4.340 -0.002 0.000 0.237 264 R C 2.096 178.425 176.300 0.048 0.000 1.137 264 R CA 2.127 58.237 56.100 0.017 0.000 0.951 264 R CB -0.480 29.802 30.300 -0.031 0.000 0.851 264 R HN 0.197 nan 8.270 nan 0.000 0.434 265 T N 0.511 115.097 114.554 0.053 0.000 2.788 265 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 265 T C 1.262 175.939 174.700 -0.038 0.000 1.044 265 T CA 1.389 63.437 62.100 -0.087 0.000 1.139 265 T CB -0.310 68.281 68.868 -0.462 0.000 0.867 265 T HN 0.268 nan 8.240 nan 0.000 0.454 266 F N 1.534 121.474 119.950 -0.015 0.000 2.163 266 F HA 0.253 4.779 4.527 -0.002 0.000 0.297 266 F C 1.630 177.478 175.800 0.080 0.000 1.094 266 F CA 1.123 59.196 58.000 0.121 0.000 1.290 266 F CB -0.589 38.545 39.000 0.222 0.000 1.017 266 F HN 0.381 nan 8.300 nan 0.000 0.483 267 G N -0.306 108.577 108.800 0.138 0.000 2.584 267 G HA2 0.219 4.178 3.960 -0.002 0.000 0.229 267 G HA3 0.219 4.178 3.960 -0.002 0.000 0.229 267 G C 0.608 175.552 174.900 0.072 0.000 1.320 267 G CA -0.106 45.004 45.100 0.017 0.000 0.891 267 G HN 1.522 nan 8.290 nan 0.000 0.573 268 G N -1.870 106.897 108.800 -0.056 0.000 2.578 268 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.275 268 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.275 268 G C 0.871 175.710 174.900 -0.101 0.000 1.271 268 G CA 1.129 46.172 45.100 -0.096 0.000 0.941 268 G HN 1.801 nan 8.290 nan 0.000 0.564 269 H N 0.533 119.619 119.070 0.026 0.000 2.422 269 H HA -0.080 4.475 4.556 -0.002 0.000 0.298 269 H C 2.494 177.713 175.328 -0.181 0.000 1.098 269 H CA 2.074 58.051 56.048 -0.119 0.000 1.315 269 H CB -0.340 29.374 29.762 -0.080 0.000 1.382 269 H HN 0.561 nan 8.280 nan 0.000 0.523 270 D N 0.661 121.215 120.400 0.257 0.000 2.106 270 D HA -0.138 4.501 4.640 -0.002 0.000 0.191 270 D C 2.302 178.773 176.300 0.285 0.000 0.997 270 D CA 1.608 55.858 54.000 0.416 0.000 0.834 270 D CB -0.299 40.759 40.800 0.430 0.000 0.956 270 D HN 0.364 nan 8.370 nan 0.000 0.448 271 A N 0.417 123.315 122.820 0.130 0.000 2.015 271 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 271 A C 1.805 179.353 177.584 -0.060 0.000 1.163 271 A CA 1.062 53.113 52.037 0.023 0.000 0.646 271 A CB -0.321 18.678 19.000 -0.001 0.000 0.806 271 A HN 0.144 nan 8.150 nan 0.000 0.448 272 K N -1.109 119.213 120.400 -0.130 0.000 2.442 272 K HA -0.075 4.243 4.320 -0.002 0.000 0.198 272 K C 1.057 177.539 176.600 -0.197 0.000 1.044 272 K CA 0.972 57.145 56.287 -0.189 0.000 0.948 272 K CB -0.295 32.063 32.500 -0.237 0.000 0.762 272 K HN 0.501 nan 8.250 nan 0.000 0.472 273 F N 1.416 121.340 119.950 -0.044 0.000 2.259 273 F HA 0.033 4.559 4.527 -0.002 0.000 0.298 273 F C 1.153 176.802 175.800 -0.252 0.000 1.088 273 F CA 0.124 58.077 58.000 -0.079 0.000 1.358 273 F CB -0.248 38.745 39.000 -0.011 0.000 1.040 273 F HN -0.137 nan 8.300 nan 0.000 0.505 274 I N 1.413 121.877 120.570 -0.176 0.000 2.741 274 I HA -0.120 4.048 4.170 -0.002 0.000 0.288 274 I C 0.636 176.649 176.117 -0.173 0.000 1.192 274 I CA 0.057 61.148 61.300 -0.347 0.000 1.426 274 I CB -0.145 37.650 38.000 -0.342 0.000 1.367 274 I HN -0.021 nan 8.210 nan 0.000 0.563 275 D N 5.265 125.572 120.400 -0.156 0.000 2.487 275 D HA -0.067 4.572 4.640 -0.002 0.000 0.243 275 D C 1.342 177.606 176.300 -0.060 0.000 1.154 275 D CA 0.178 54.137 54.000 -0.070 0.000 0.876 275 D CB 1.046 41.819 40.800 -0.045 0.000 1.161 275 D HN 0.680 nan 8.370 nan 0.000 0.478 276 S N 3.687 119.364 115.700 -0.039 0.000 2.440 276 S HA -0.182 4.286 4.470 -0.002 0.000 0.238 276 S C 2.119 176.700 174.600 -0.032 0.000 1.010 276 S CA 0.583 58.766 58.200 -0.028 0.000 0.972 276 S CB -0.195 62.991 63.200 -0.022 0.000 0.774 276 S HN 0.603 nan 8.310 nan 0.000 0.501 277 L N 0.767 121.965 121.223 -0.042 0.000 2.044 277 L HA -0.073 4.265 4.340 -0.002 0.000 0.205 277 L C 3.100 179.910 176.870 -0.100 0.000 1.075 277 L CA 1.436 56.243 54.840 -0.056 0.000 0.747 277 L CB -0.740 41.291 42.059 -0.046 0.000 0.903 277 L HN 0.355 nan 8.230 nan 0.000 0.435 278 Q N -0.232 119.494 119.800 -0.123 0.000 2.170 278 Q HA -0.255 4.084 4.340 -0.002 0.000 0.203 278 Q C 2.062 177.889 176.000 -0.289 0.000 0.976 278 Q CA 1.479 57.131 55.803 -0.251 0.000 0.858 278 Q CB -0.071 28.567 28.738 -0.166 0.000 0.907 278 Q HN 0.323 nan 8.270 nan 0.000 0.433 279 E N 1.415 121.578 120.200 -0.061 0.000 2.051 279 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 279 E C 1.526 178.191 176.600 0.110 0.000 0.991 279 E CA 1.564 58.032 56.400 0.115 0.000 0.799 279 E CB -0.256 29.499 29.700 0.092 0.000 0.748 279 E HN 0.258 nan 8.360 nan 0.000 0.449 280 N N 0.299 119.007 118.700 0.013 0.000 2.244 280 N HA -0.173 4.566 4.740 -0.002 0.000 0.183 280 N C 1.693 177.188 175.510 -0.025 0.000 1.016 280 N CA 1.423 54.475 53.050 0.003 0.000 0.866 280 N CB -0.151 38.322 38.487 -0.023 0.000 0.980 280 N HN 0.360 nan 8.380 nan 0.000 0.430 281 E N -1.022 119.111 120.200 -0.112 0.000 2.058 281 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 281 E C 1.201 177.752 176.600 -0.081 0.000 0.997 281 E CA 1.130 57.431 56.400 -0.165 0.000 0.801 281 E CB -0.176 29.323 29.700 -0.334 0.000 0.746 281 E HN 0.345 nan 8.360 nan 0.000 0.450 282 F N 0.934 120.905 119.950 0.035 0.000 2.113 282 F HA -0.046 4.480 4.527 -0.002 0.000 0.297 282 F C 2.681 178.524 175.800 0.073 0.000 1.103 282 F CA 1.386 59.428 58.000 0.069 0.000 1.248 282 F CB -0.856 38.313 39.000 0.282 0.000 0.999 282 F HN 0.014 nan 8.300 nan 0.000 0.475 283 R N 0.325 120.926 120.500 0.168 0.000 2.091 283 R HA -0.169 4.169 4.340 -0.002 0.000 0.238 283 R C 2.260 178.561 176.300 0.001 0.000 1.136 283 R CA 1.237 57.220 56.100 -0.194 0.000 0.959 283 R CB -0.541 29.659 30.300 -0.166 0.000 0.856 283 R HN 0.258 nan 8.270 nan 0.000 0.437 284 L N 0.196 121.429 121.223 0.018 0.000 2.109 284 L HA -0.160 4.178 4.340 -0.002 0.000 0.207 284 L C 1.847 178.734 176.870 0.029 0.000 1.086 284 L CA 1.714 56.561 54.840 0.012 0.000 0.760 284 L CB -0.916 41.143 42.059 -0.000 0.000 0.910 284 L HN 0.267 nan 8.230 nan 0.000 0.437 285 Y N 0.124 120.357 120.300 -0.111 0.000 2.114 285 Y HA -0.310 4.238 4.550 -0.002 0.000 0.284 285 Y C 2.396 178.169 175.900 -0.212 0.000 1.143 285 Y CA 2.167 60.150 58.100 -0.195 0.000 1.135 285 Y CB -0.606 37.673 38.460 -0.302 0.000 0.980 285 Y HN 0.192 nan 8.280 nan 0.000 0.499 286 Y N -1.622 118.736 120.300 0.097 0.000 2.439 286 Y HA -0.167 4.382 4.550 -0.002 0.000 0.292 286 Y C 2.213 177.864 175.900 -0.415 0.000 1.130 286 Y CA 0.999 59.085 58.100 -0.023 0.000 1.254 286 Y CB -1.162 37.426 38.460 0.214 0.000 1.000 286 Y HN 0.350 nan 8.280 nan 0.000 0.554 287 Y N 1.127 121.014 120.300 -0.689 0.000 2.242 287 Y HA -0.201 4.348 4.550 -0.002 0.000 0.291 287 Y C 1.894 177.422 175.900 -0.619 0.000 1.137 287 Y CA 1.480 58.761 58.100 -1.364 0.000 1.181 287 Y CB -0.488 37.359 38.460 -1.021 0.000 0.989 287 Y HN 0.036 nan 8.280 nan 0.000 0.527 288 N N 0.115 118.528 118.700 -0.479 0.000 2.270 288 N HA -0.122 4.617 4.740 -0.002 0.000 0.181 288 N C 1.620 176.922 175.510 -0.347 0.000 1.016 288 N CA 0.889 53.679 53.050 -0.434 0.000 0.870 288 N CB -0.068 38.245 38.487 -0.290 0.000 0.979 288 N HN 0.324 nan 8.380 nan 0.000 0.431 289 K N 0.522 120.757 120.400 -0.275 0.000 2.097 289 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 289 K C 1.770 178.359 176.600 -0.018 0.000 1.050 289 K CA 0.590 56.804 56.287 -0.121 0.000 0.938 289 K CB -0.483 32.044 32.500 0.045 0.000 0.718 289 K HN 0.126 nan 8.250 nan 0.000 0.442 290 F N 1.899 121.659 119.950 -0.316 0.000 2.234 290 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 290 F C 2.132 177.675 175.800 -0.429 0.000 1.087 290 F CA 1.012 58.790 58.000 -0.370 0.000 1.340 290 F CB -0.314 38.555 39.000 -0.217 0.000 1.031 290 F HN 0.002 nan 8.300 nan 0.000 0.500 291 K N -0.124 120.098 120.400 -0.297 0.000 2.097 291 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 291 K C 1.629 178.094 176.600 -0.225 0.000 1.050 291 K CA 1.426 57.527 56.287 -0.311 0.000 0.938 291 K CB -0.235 32.011 32.500 -0.423 0.000 0.718 291 K HN 0.124 nan 8.250 nan 0.000 0.442 292 D N 0.952 121.223 120.400 -0.215 0.000 2.178 292 D HA -0.124 4.514 4.640 -0.002 0.000 0.201 292 D C 1.821 178.003 176.300 -0.196 0.000 0.980 292 D CA 1.006 54.908 54.000 -0.163 0.000 0.842 292 D CB -0.053 40.666 40.800 -0.135 0.000 0.948 292 D HN 0.217 nan 8.370 nan 0.000 0.472 293 I N 1.032 121.400 120.570 -0.338 0.000 2.353 293 I HA -0.177 3.991 4.170 -0.002 0.000 0.248 293 I C 2.473 178.351 176.117 -0.398 0.000 1.119 293 I CA 0.676 61.625 61.300 -0.586 0.000 1.417 293 I CB -0.093 37.260 38.000 -1.078 0.000 1.078 293 I HN -0.095 nan 8.210 nan 0.000 0.421 294 A N -0.238 122.415 122.820 -0.277 0.000 1.933 294 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 294 A C 2.476 180.073 177.584 0.022 0.000 1.175 294 A CA 2.148 54.138 52.037 -0.079 0.000 0.628 294 A CB -0.741 18.238 19.000 -0.034 0.000 0.814 294 A HN 0.398 nan 8.150 nan 0.000 0.444 295 S N -0.919 114.757 115.700 -0.039 0.000 2.368 295 S HA -0.140 4.328 4.470 -0.002 0.000 0.225 295 S C 2.052 176.666 174.600 0.023 0.000 1.030 295 S CA 2.200 60.396 58.200 -0.007 0.000 0.999 295 S CB -0.614 62.565 63.200 -0.036 0.000 0.844 295 S HN 0.600 nan 8.310 nan 0.000 0.459 296 T N 2.750 117.309 114.554 0.007 0.000 2.746 296 T HA 0.028 4.377 4.350 -0.002 0.000 0.267 296 T C 1.728 176.507 174.700 0.133 0.000 1.039 296 T CA 1.444 63.587 62.100 0.072 0.000 1.142 296 T CB -0.382 68.540 68.868 0.091 0.000 0.866 296 T HN 0.321 nan 8.240 nan 0.000 0.444 297 L N 0.853 122.171 121.223 0.159 0.000 2.093 297 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 297 L C 2.405 179.399 176.870 0.208 0.000 1.085 297 L CA 1.303 56.300 54.840 0.261 0.000 0.755 297 L CB -0.650 41.648 42.059 0.398 0.000 0.904 297 L HN 0.356 nan 8.230 nan 0.000 0.435 298 N N -0.146 118.649 118.700 0.157 0.000 2.166 298 N HA -0.184 4.554 4.740 -0.002 0.000 0.186 298 N C 1.585 177.116 175.510 0.036 0.000 1.019 298 N CA 0.962 54.045 53.050 0.054 0.000 0.856 298 N CB 0.050 38.558 38.487 0.035 0.000 0.993 298 N HN 0.306 nan 8.380 nan 0.000 0.426 299 K N 0.672 121.104 120.400 0.054 0.000 2.365 299 K HA 0.156 4.474 4.320 -0.002 0.000 0.197 299 K C 0.265 176.897 176.600 0.054 0.000 1.042 299 K CA -0.195 56.118 56.287 0.044 0.000 0.987 299 K CB 0.311 32.838 32.500 0.045 0.000 0.779 299 K HN 0.102 nan 8.250 nan 0.000 0.484 300 A N 1.825 124.691 122.820 0.076 0.000 2.546 300 A HA -0.027 4.292 4.320 -0.002 0.000 0.243 300 A C 0.686 178.305 177.584 0.058 0.000 1.063 300 A CA 0.504 52.589 52.037 0.080 0.000 0.757 300 A CB 0.282 19.348 19.000 0.109 0.000 0.991 300 A HN 0.069 nan 8.150 nan 0.000 0.503 301 K N 0.618 121.050 120.400 0.054 0.000 2.464 301 K HA 0.143 4.462 4.320 -0.002 0.000 0.206 301 K C 0.372 177.000 176.600 0.046 0.000 1.186 301 K CA 1.036 57.348 56.287 0.042 0.000 0.990 301 K CB 0.472 32.992 32.500 0.033 0.000 1.003 301 K HN 0.875 nan 8.250 nan 0.000 0.562 302 S N -0.299 115.436 115.700 0.058 0.000 2.685 302 S HA 0.727 5.196 4.470 -0.002 0.000 0.282 302 S C -0.814 173.839 174.600 0.088 0.000 1.159 302 S CA -0.825 57.413 58.200 0.064 0.000 0.833 302 S CB 2.172 65.405 63.200 0.055 0.000 1.151 302 S HN 0.091 nan 8.310 nan 0.000 0.485 303 I N 0.834 121.465 120.570 0.101 0.000 2.827 303 I HA 0.622 4.790 4.170 -0.002 0.000 0.298 303 I C -1.713 174.499 176.117 0.158 0.000 1.235 303 I CA -1.017 60.378 61.300 0.158 0.000 1.021 303 I CB 2.077 40.174 38.000 0.162 0.000 1.259 303 I HN 0.667 nan 8.210 nan 0.000 0.427 304 V N 5.697 125.729 119.914 0.197 0.000 2.532 304 V HA 0.974 5.092 4.120 -0.002 0.000 0.295 304 V C 0.455 176.650 176.094 0.168 0.000 1.041 304 V CA 0.440 62.814 62.300 0.123 0.000 0.926 304 V CB 0.893 32.740 31.823 0.040 0.000 0.992 304 V HN 1.122 nan 8.190 nan 0.000 0.457 305 G N 3.070 111.932 108.800 0.104 0.000 2.440 305 G HA2 0.077 4.036 3.960 -0.002 0.000 0.684 305 G HA3 0.077 4.036 3.960 -0.002 0.000 0.684 305 G C 0.158 175.117 174.900 0.098 0.000 1.309 305 G CA 0.095 45.262 45.100 0.113 0.000 0.931 305 G HN 1.108 nan 8.290 nan 0.000 0.612 306 T N -3.811 110.790 114.554 0.078 0.000 3.000 306 T HA 0.217 4.565 4.350 -0.002 0.000 0.248 306 T C 2.100 176.821 174.700 0.034 0.000 1.034 306 T CA 2.031 64.160 62.100 0.048 0.000 1.060 306 T CB 0.137 69.023 68.868 0.029 0.000 0.983 306 T HN 0.695 nan 8.240 nan 0.000 0.482 307 T N 2.543 117.121 114.554 0.041 0.000 2.781 307 T HA 0.464 4.812 4.350 -0.002 0.000 0.252 307 T C 1.116 175.776 174.700 -0.067 0.000 1.039 307 T CA 0.675 62.767 62.100 -0.012 0.000 1.147 307 T CB -0.474 68.386 68.868 -0.012 0.000 0.865 307 T HN 0.627 nan 8.240 nan 0.000 0.423 308 A N 2.491 125.294 122.820 -0.028 0.000 2.331 308 A HA 0.616 4.935 4.320 -0.002 0.000 0.283 308 A C 0.671 178.254 177.584 -0.001 0.000 1.142 308 A CA -0.762 51.220 52.037 -0.092 0.000 0.812 308 A CB 0.312 19.300 19.000 -0.020 0.000 1.074 308 A HN 0.447 nan 8.150 nan 0.000 0.497 309 S N 1.873 117.577 115.700 0.006 0.000 2.645 309 S HA 0.311 4.780 4.470 -0.002 0.000 0.266 309 S C 1.008 175.642 174.600 0.056 0.000 1.258 309 S CA -0.245 57.980 58.200 0.042 0.000 0.990 309 S CB 0.554 63.780 63.200 0.043 0.000 0.967 309 S HN 1.041 nan 8.310 nan 0.000 0.556 310 L N 0.558 121.811 121.223 0.049 0.000 2.046 310 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 310 L C 2.604 179.503 176.870 0.047 0.000 1.077 310 L CA 2.009 56.875 54.840 0.042 0.000 0.747 310 L CB -1.347 40.745 42.059 0.055 0.000 0.896 310 L HN 0.912 nan 8.230 nan 0.000 0.432 311 Q N -1.611 118.226 119.800 0.061 0.000 2.170 311 Q HA -0.263 4.075 4.340 -0.002 0.000 0.203 311 Q C 2.115 178.148 176.000 0.055 0.000 0.976 311 Q CA 1.899 57.740 55.803 0.064 0.000 0.858 311 Q CB -0.638 28.135 28.738 0.058 0.000 0.907 311 Q HN 0.662 nan 8.270 nan 0.000 0.433 312 Y N -0.577 119.687 120.300 -0.061 0.000 2.145 312 Y HA -0.227 4.326 4.550 0.006 0.000 0.286 312 Y C 1.718 177.503 175.900 -0.191 0.000 1.145 312 Y CA 1.860 59.896 58.100 -0.107 0.000 1.148 312 Y CB -0.091 38.299 38.460 -0.116 0.000 0.981 312 Y HN 0.118 nan 8.280 nan 0.000 0.507 313 M N 0.435 119.903 119.600 -0.221 0.000 2.229 313 M HA -0.168 4.311 4.480 -0.002 0.000 0.264 313 M C 1.937 178.057 176.300 -0.301 0.000 1.063 313 M CA 1.498 56.511 55.300 -0.479 0.000 1.114 313 M CB -0.981 31.277 32.600 -0.569 0.000 1.387 313 M HN 0.248 nan 8.290 nan 0.000 0.420 314 K N -0.126 120.250 120.400 -0.040 0.000 2.097 314 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 314 K C 1.878 178.515 176.600 0.061 0.000 1.049 314 K CA 1.207 57.603 56.287 0.182 0.000 0.933 314 K CB -0.277 32.428 32.500 0.342 0.000 0.717 314 K HN 0.469 nan 8.250 nan 0.000 0.442 315 N N 0.648 119.303 118.700 -0.074 0.000 2.142 315 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 315 N C 1.766 177.092 175.510 -0.305 0.000 1.023 315 N CA 0.768 53.737 53.050 -0.135 0.000 0.852 315 N CB 0.199 38.580 38.487 -0.177 0.000 0.998 315 N HN -0.084 nan 8.380 nan 0.000 0.424 316 V N 0.805 120.390 119.914 -0.548 0.000 2.287 316 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 316 V C 1.707 177.449 176.094 -0.587 0.000 1.053 316 V CA 1.655 63.541 62.300 -0.690 0.000 1.027 316 V CB -0.684 30.511 31.823 -1.047 0.000 0.646 316 V HN 0.279 nan 8.190 nan 0.000 0.447 317 F N 0.166 120.007 119.950 -0.183 0.000 2.456 317 F HA 0.048 4.575 4.527 0.001 0.000 0.298 317 F C 2.237 177.947 175.800 -0.149 0.000 1.104 317 F CA 1.077 59.024 58.000 -0.087 0.000 1.435 317 F CB -0.551 38.510 39.000 0.101 0.000 1.078 317 F HN 0.092 nan 8.300 nan 0.000 0.546 318 K N 0.593 120.877 120.400 -0.194 0.000 2.057 318 K HA -0.158 4.160 4.320 -0.002 0.000 0.206 318 K C 1.867 178.405 176.600 -0.103 0.000 1.050 318 K CA 1.441 57.533 56.287 -0.325 0.000 0.935 318 K CB -0.001 32.294 32.500 -0.341 0.000 0.715 318 K HN 0.076 nan 8.250 nan 0.000 0.439 319 E N 1.154 121.292 120.200 -0.103 0.000 2.047 319 E HA -0.200 4.148 4.350 -0.002 0.000 0.191 319 E C 1.959 178.539 176.600 -0.034 0.000 0.987 319 E CA 1.048 57.412 56.400 -0.061 0.000 0.799 319 E CB -0.119 29.521 29.700 -0.101 0.000 0.752 319 E HN 0.365 nan 8.360 nan 0.000 0.449 320 K N 0.263 120.602 120.400 -0.103 0.000 1.991 320 K HA -0.174 4.144 4.320 -0.002 0.000 0.212 320 K C 1.718 178.262 176.600 -0.092 0.000 1.049 320 K CA 1.480 57.664 56.287 -0.172 0.000 0.932 320 K CB -0.193 32.033 32.500 -0.458 0.000 0.717 320 K HN 0.091 nan 8.250 nan 0.000 0.441 321 Y N 0.758 121.104 120.300 0.076 0.000 2.490 321 Y HA 0.247 4.796 4.550 -0.002 0.000 0.281 321 Y C 0.031 176.036 175.900 0.175 0.000 1.174 321 Y CA 0.128 58.274 58.100 0.076 0.000 1.295 321 Y CB -0.020 38.297 38.460 -0.238 0.000 1.062 321 Y HN 0.051 nan 8.280 nan 0.000 0.522 322 L N 0.280 121.631 121.223 0.213 0.000 3.677 322 L HA -0.278 4.060 4.340 -0.002 0.000 0.464 322 L C -0.773 176.202 176.870 0.175 0.000 1.278 322 L CA 0.061 55.005 54.840 0.174 0.000 0.806 322 L CB -2.032 40.147 42.059 0.200 0.000 1.610 322 L HN 0.186 nan 8.230 nan 0.000 0.867 323 L N -0.456 120.822 121.223 0.092 0.000 2.418 323 L HA 0.410 4.749 4.340 -0.002 0.000 0.265 323 L C 0.992 177.934 176.870 0.120 0.000 1.143 323 L CA -0.064 54.816 54.840 0.067 0.000 0.809 323 L CB 1.462 43.431 42.059 -0.149 0.000 1.124 323 L HN 0.153 nan 8.230 nan 0.000 0.456 324 S N 0.988 116.793 115.700 0.176 0.000 2.541 324 S HA 0.280 4.749 4.470 -0.002 0.000 0.283 324 S C -0.412 174.355 174.600 0.278 0.000 1.196 324 S CA -0.600 57.713 58.200 0.187 0.000 1.062 324 S CB 1.376 64.664 63.200 0.147 0.000 1.009 324 S HN 0.520 nan 8.310 nan 0.000 0.502 325 E N 2.140 122.486 120.200 0.243 0.000 2.191 325 E HA 0.282 4.631 4.350 -0.002 0.000 0.263 325 E C -1.223 175.427 176.600 0.082 0.000 0.881 325 E CA -0.776 55.748 56.400 0.207 0.000 0.757 325 E CB 0.832 30.681 29.700 0.248 0.000 1.147 325 E HN 0.699 nan 8.360 nan 0.000 0.414 326 D N 2.098 122.515 120.400 0.028 0.000 2.423 326 D HA 0.100 4.738 4.640 -0.002 0.000 0.255 326 D C 0.811 177.104 176.300 -0.012 0.000 1.174 326 D CA -0.378 53.630 54.000 0.012 0.000 1.008 326 D CB 0.684 41.489 40.800 0.007 0.000 1.101 326 D HN 0.254 nan 8.370 nan 0.000 0.516 327 T N -0.603 113.947 114.554 -0.006 0.000 2.760 327 T HA -0.224 4.124 4.350 -0.002 0.000 0.269 327 T C 1.704 176.386 174.700 -0.030 0.000 1.047 327 T CA 1.814 63.907 62.100 -0.012 0.000 1.139 327 T CB -0.410 68.455 68.868 -0.005 0.000 0.855 327 T HN 0.506 nan 8.240 nan 0.000 0.471 328 S N -0.504 115.173 115.700 -0.039 0.000 2.515 328 S HA 0.163 4.632 4.470 -0.002 0.000 0.231 328 S C 1.823 176.366 174.600 -0.096 0.000 0.987 328 S CA 1.209 59.376 58.200 -0.055 0.000 0.936 328 S CB -0.580 62.591 63.200 -0.049 0.000 0.766 328 S HN 0.809 nan 8.310 nan 0.000 0.528 329 G N 0.797 109.522 108.800 -0.125 0.000 2.175 329 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.244 329 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.244 329 G C 0.074 174.720 174.900 -0.423 0.000 0.982 329 G CA 0.389 45.352 45.100 -0.228 0.000 0.641 329 G HN 0.657 nan 8.290 nan 0.000 0.527 330 K N 0.121 120.355 120.400 -0.276 0.000 2.270 330 K HA 0.561 4.880 4.320 -0.002 0.000 0.276 330 K C -0.242 176.228 176.600 -0.216 0.000 1.023 330 K CA -0.537 55.589 56.287 -0.269 0.000 0.955 330 K CB 0.112 32.549 32.500 -0.106 0.000 0.975 330 K HN -0.041 nan 8.250 nan 0.000 0.471 331 F N 1.189 121.149 119.950 0.016 0.000 2.399 331 F HA 0.344 4.869 4.527 -0.003 0.000 0.328 331 F C 0.533 176.338 175.800 0.008 0.000 1.084 331 F CA -0.444 57.568 58.000 0.019 0.000 1.053 331 F CB 1.763 40.776 39.000 0.021 0.000 1.209 331 F HN 0.584 nan 8.300 nan 0.000 0.502 332 S N -0.147 115.701 115.700 0.245 0.000 2.570 332 S HA 0.769 5.238 4.470 -0.002 0.000 0.270 332 S C -1.640 173.032 174.600 0.119 0.000 1.149 332 S CA -0.953 57.322 58.200 0.127 0.000 0.837 332 S CB 1.469 64.731 63.200 0.102 0.000 1.124 332 S HN 0.309 nan 8.310 nan 0.000 0.465 333 V N 2.336 122.294 119.914 0.073 0.000 2.350 333 V HA 0.409 4.527 4.120 -0.002 0.000 0.276 333 V C -0.365 175.867 176.094 0.229 0.000 1.028 333 V CA -0.485 61.892 62.300 0.127 0.000 0.860 333 V CB 1.162 32.973 31.823 -0.019 0.000 0.990 333 V HN 0.978 nan 8.190 nan 0.000 0.453 334 D N 4.491 125.043 120.400 0.254 0.000 2.317 334 D HA 0.171 4.809 4.640 -0.002 0.000 0.252 334 D C 1.138 177.610 176.300 0.286 0.000 1.174 334 D CA -0.159 53.979 54.000 0.230 0.000 0.866 334 D CB 1.282 42.184 40.800 0.170 0.000 1.127 334 D HN 0.472 nan 8.370 nan 0.000 0.467 335 K N 2.712 123.234 120.400 0.202 0.000 2.059 335 K HA -0.223 4.096 4.320 -0.002 0.000 0.212 335 K C 1.770 178.421 176.600 0.085 0.000 1.050 335 K CA 1.034 57.330 56.287 0.016 0.000 0.927 335 K CB -0.109 32.289 32.500 -0.169 0.000 0.714 335 K HN 0.347 nan 8.250 nan 0.000 0.447 336 L N 1.945 123.213 121.223 0.076 0.000 1.989 336 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 336 L C 1.948 178.873 176.870 0.093 0.000 1.071 336 L CA 1.870 56.748 54.840 0.062 0.000 0.749 336 L CB -0.325 41.762 42.059 0.046 0.000 0.890 336 L HN 0.024 nan 8.230 nan 0.000 0.431 337 K N -1.342 119.140 120.400 0.137 0.000 2.063 337 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 337 K C 2.113 178.824 176.600 0.185 0.000 1.048 337 K CA 1.879 58.254 56.287 0.148 0.000 0.928 337 K CB -0.511 32.095 32.500 0.178 0.000 0.713 337 K HN 0.324 nan 8.250 nan 0.000 0.442 338 F N 2.818 122.854 119.950 0.142 0.000 2.075 338 F HA -0.237 4.288 4.527 -0.003 0.000 0.297 338 F C 1.653 177.500 175.800 0.079 0.000 1.113 338 F CA 1.697 59.789 58.000 0.153 0.000 1.218 338 F CB -0.232 38.898 39.000 0.217 0.000 0.984 338 F HN 0.009 nan 8.300 nan 0.000 0.472 339 D N 0.531 120.948 120.400 0.027 0.000 2.149 339 D HA -0.186 4.453 4.640 -0.002 0.000 0.198 339 D C 2.177 178.408 176.300 -0.114 0.000 0.990 339 D CA 1.486 55.440 54.000 -0.077 0.000 0.839 339 D CB -0.305 40.498 40.800 0.005 0.000 0.948 339 D HN 0.398 nan 8.370 nan 0.000 0.460 340 K N -0.070 120.283 120.400 -0.078 0.000 2.025 340 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 340 K C 2.082 178.589 176.600 -0.154 0.000 1.049 340 K CA 0.413 56.644 56.287 -0.093 0.000 0.933 340 K CB -0.257 32.214 32.500 -0.048 0.000 0.714 340 K HN 0.042 nan 8.250 nan 0.000 0.438 341 L N 0.557 121.691 121.223 -0.149 0.000 2.017 341 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 341 L C 2.230 178.926 176.870 -0.289 0.000 1.073 341 L CA 1.690 56.420 54.840 -0.184 0.000 0.745 341 L CB -0.740 41.284 42.059 -0.057 0.000 0.894 341 L HN 0.146 nan 8.230 nan 0.000 0.432 342 Y N 0.523 120.495 120.300 -0.547 0.000 2.165 342 Y HA -0.315 4.233 4.550 -0.003 0.000 0.286 342 Y C 2.753 178.439 175.900 -0.357 0.000 1.155 342 Y CA 2.493 60.262 58.100 -0.551 0.000 1.164 342 Y CB -0.198 37.771 38.460 -0.819 0.000 0.978 342 Y HN 0.288 nan 8.280 nan 0.000 0.513 343 K N -0.661 119.598 120.400 -0.236 0.000 2.097 343 K HA -0.239 4.079 4.320 -0.002 0.000 0.205 343 K C 2.146 178.529 176.600 -0.362 0.000 1.050 343 K CA 1.557 57.695 56.287 -0.248 0.000 0.938 343 K CB -0.256 32.152 32.500 -0.153 0.000 0.718 343 K HN 0.311 nan 8.250 nan 0.000 0.442 344 M N 1.184 120.535 119.600 -0.415 0.000 2.065 344 M HA -0.131 4.348 4.480 -0.002 0.000 0.259 344 M C 1.694 177.474 176.300 -0.866 0.000 1.069 344 M CA 1.667 56.578 55.300 -0.648 0.000 1.110 344 M CB -0.286 31.962 32.600 -0.585 0.000 1.328 344 M HN 0.201 nan 8.290 nan 0.000 0.405 345 L N -1.065 119.810 121.223 -0.579 0.000 2.141 345 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 345 L C 2.222 179.007 176.870 -0.142 0.000 1.094 345 L CA 1.717 56.390 54.840 -0.277 0.000 0.763 345 L CB -1.056 40.866 42.059 -0.229 0.000 0.908 345 L HN 0.574 nan 8.230 nan 0.000 0.437 346 T N -5.029 109.293 114.554 -0.386 0.000 3.034 346 T HA 0.077 4.426 4.350 -0.002 0.000 0.248 346 T C 1.477 176.042 174.700 -0.226 0.000 1.040 346 T CA 0.095 61.978 62.100 -0.361 0.000 1.107 346 T CB 0.213 68.665 68.868 -0.694 0.000 0.932 346 T HN 0.304 nan 8.240 nan 0.000 0.474 347 E N 0.552 120.603 120.200 -0.250 0.000 2.290 347 E HA 0.348 4.696 4.350 -0.002 0.000 0.199 347 E C 1.921 178.412 176.600 -0.181 0.000 0.912 347 E CA 0.098 56.389 56.400 -0.181 0.000 0.924 347 E CB 0.315 29.916 29.700 -0.164 0.000 0.901 347 E HN 0.405 nan 8.360 nan 0.000 0.487 348 I N 0.547 120.957 120.570 -0.266 0.000 2.400 348 I HA -0.108 4.060 4.170 -0.002 0.000 0.248 348 I C 0.296 176.306 176.117 -0.178 0.000 1.109 348 I CA 0.527 61.664 61.300 -0.272 0.000 1.425 348 I CB 0.158 37.921 38.000 -0.396 0.000 1.094 348 I HN 0.007 nan 8.210 nan 0.000 0.425 349 Y N 2.901 123.096 120.300 -0.176 0.000 2.627 349 Y HA 0.276 4.825 4.550 -0.002 0.000 0.347 349 Y C 0.701 176.558 175.900 -0.071 0.000 1.099 349 Y CA -1.175 56.844 58.100 -0.135 0.000 1.408 349 Y CB -0.673 37.742 38.460 -0.076 0.000 1.247 349 Y HN 0.055 nan 8.280 nan 0.000 0.506 350 T N -2.231 112.368 114.554 0.075 0.000 2.883 350 T HA 0.299 4.648 4.350 -0.002 0.000 0.301 350 T C 0.826 175.575 174.700 0.082 0.000 1.158 350 T CA -0.938 61.175 62.100 0.021 0.000 1.007 350 T CB 2.174 71.006 68.868 -0.060 0.000 1.186 350 T HN 0.484 nan 8.240 nan 0.000 0.499 351 E N 0.435 120.620 120.200 -0.025 0.000 2.077 351 E HA -0.231 4.117 4.350 -0.002 0.000 0.193 351 E C 1.335 177.858 176.600 -0.129 0.000 0.989 351 E CA 1.850 58.239 56.400 -0.018 0.000 0.800 351 E CB -0.188 29.466 29.700 -0.075 0.000 0.746 351 E HN 0.799 nan 8.360 nan 0.000 0.452 352 D N 0.058 120.241 120.400 -0.362 0.000 2.123 352 D HA -0.178 4.461 4.640 -0.002 0.000 0.196 352 D C 1.714 177.943 176.300 -0.117 0.000 0.992 352 D CA 1.389 55.208 54.000 -0.302 0.000 0.833 352 D CB -0.110 40.505 40.800 -0.309 0.000 0.954 352 D HN 0.136 nan 8.370 nan 0.000 0.455 353 N N -0.791 117.849 118.700 -0.101 0.000 2.309 353 N HA -0.108 4.631 4.740 -0.002 0.000 0.182 353 N C 1.485 176.945 175.510 -0.083 0.000 1.018 353 N CA 0.458 53.457 53.050 -0.085 0.000 0.876 353 N CB -0.315 38.081 38.487 -0.150 0.000 0.972 353 N HN 0.270 nan 8.380 nan 0.000 0.434 354 F N 0.759 120.661 119.950 -0.080 0.000 2.206 354 F HA -0.045 4.481 4.527 -0.003 0.000 0.298 354 F C 2.278 178.060 175.800 -0.031 0.000 1.090 354 F CA 0.465 58.366 58.000 -0.165 0.000 1.323 354 F CB -0.431 38.489 39.000 -0.134 0.000 1.028 354 F HN -0.191 nan 8.300 nan 0.000 0.492 355 V N 0.120 120.165 119.914 0.218 0.000 2.490 355 V HA -0.308 3.810 4.120 -0.002 0.000 0.250 355 V C 2.167 178.352 176.094 0.150 0.000 1.061 355 V CA 1.785 64.209 62.300 0.206 0.000 1.064 355 V CB -0.626 31.237 31.823 0.067 0.000 0.670 355 V HN 0.298 nan 8.190 nan 0.000 0.461 356 K N -0.778 119.668 120.400 0.077 0.000 2.057 356 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 356 K C 2.065 178.646 176.600 -0.031 0.000 1.050 356 K CA 1.469 57.761 56.287 0.009 0.000 0.935 356 K CB -0.293 32.177 32.500 -0.050 0.000 0.715 356 K HN 0.362 nan 8.250 nan 0.000 0.439 357 F N -0.112 119.738 119.950 -0.167 0.000 2.234 357 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 357 F C 1.710 177.457 175.800 -0.088 0.000 1.087 357 F CA 1.057 58.927 58.000 -0.217 0.000 1.340 357 F CB -0.081 38.653 39.000 -0.443 0.000 1.031 357 F HN -0.078 nan 8.300 nan 0.000 0.500 358 F N 0.193 120.291 119.950 0.246 0.000 2.710 358 F HA 0.069 4.594 4.527 -0.003 0.000 0.298 358 F C 0.875 176.766 175.800 0.152 0.000 1.137 358 F CA -0.024 58.088 58.000 0.186 0.000 1.444 358 F CB -0.855 38.252 39.000 0.179 0.000 1.111 358 F HN -0.218 nan 8.300 nan 0.000 0.580 359 K N -0.440 120.136 120.400 0.294 0.000 3.035 359 K HA -0.163 4.156 4.320 -0.002 0.000 0.262 359 K C -0.325 176.498 176.600 0.372 0.000 1.024 359 K CA 0.784 57.228 56.287 0.261 0.000 0.748 359 K CB -2.367 30.257 32.500 0.207 0.000 1.247 359 K HN 0.254 nan 8.250 nan 0.000 0.482 360 V N -3.262 116.813 119.914 0.267 0.000 3.177 360 V HA 0.713 4.831 4.120 -0.002 0.000 0.319 360 V C 0.239 176.131 176.094 -0.337 0.000 1.125 360 V CA -1.419 60.950 62.300 0.115 0.000 1.029 360 V CB 1.710 33.625 31.823 0.153 0.000 1.119 360 V HN 0.123 nan 8.190 nan 0.000 0.452 361 L N 2.554 123.332 121.223 -0.742 0.000 2.334 361 L HA 0.694 5.033 4.340 -0.002 0.000 0.277 361 L C -0.337 176.423 176.870 -0.184 0.000 1.075 361 L CA 0.619 54.995 54.840 -0.773 0.000 0.804 361 L CB 0.862 42.295 42.059 -1.045 0.000 1.174 361 L HN 1.099 nan 8.230 nan 0.000 0.438 362 N N 0.758 119.334 118.700 -0.207 0.000 2.825 362 N HA 0.456 5.195 4.740 -0.002 0.000 0.253 362 N C -1.534 173.647 175.510 -0.548 0.000 1.426 362 N CA -0.884 51.927 53.050 -0.399 0.000 0.851 362 N CB 1.413 39.802 38.487 -0.163 0.000 1.470 362 N HN 0.566 nan 8.380 nan 0.000 0.517 363 R N 1.219 121.273 120.500 -0.744 0.000 2.570 363 R HA 0.180 4.519 4.340 -0.002 0.000 0.277 363 R C 0.110 176.433 176.300 0.037 0.000 1.039 363 R CA -0.176 55.691 56.100 -0.388 0.000 1.065 363 R CB 0.404 30.523 30.300 -0.302 0.000 0.964 363 R HN 0.441 nan 8.270 nan 0.000 0.428 364 K N 1.377 121.821 120.400 0.074 0.000 2.228 364 K HA 0.037 4.355 4.320 -0.002 0.000 0.202 364 K C 0.126 176.931 176.600 0.342 0.000 1.051 364 K CA 0.920 57.322 56.287 0.192 0.000 0.960 364 K CB 0.229 32.805 32.500 0.127 0.000 0.743 364 K HN 0.678 nan 8.250 nan 0.000 0.458 365 T N -0.803 113.826 114.554 0.125 0.000 2.903 365 T HA 0.172 4.521 4.350 -0.002 0.000 0.299 365 T C 0.081 174.366 174.700 -0.691 0.000 1.093 365 T CA -0.668 61.339 62.100 -0.155 0.000 1.002 365 T CB 1.555 70.417 68.868 -0.009 0.000 1.127 365 T HN 0.047 nan 8.240 nan 0.000 0.488 366 Y N 1.564 121.041 120.300 -1.372 0.000 2.421 366 Y HA 0.058 4.607 4.550 -0.003 0.000 0.292 366 Y C 1.733 177.421 175.900 -0.353 0.000 1.136 366 Y CA 1.344 58.858 58.100 -0.977 0.000 1.255 366 Y CB -0.393 37.662 38.460 -0.676 0.000 0.991 366 Y HN 0.561 nan 8.280 nan 0.000 0.552 367 L N 0.462 121.602 121.223 -0.138 0.000 2.465 367 L HA -0.150 4.188 4.340 -0.002 0.000 0.224 367 L C 0.970 177.825 176.870 -0.024 0.000 1.145 367 L CA 0.486 55.322 54.840 -0.006 0.000 0.834 367 L CB -0.582 41.513 42.059 0.061 0.000 0.944 367 L HN 0.196 nan 8.230 nan 0.000 0.451 368 N N 1.787 120.377 118.700 -0.183 0.000 2.549 368 N HA -0.023 4.716 4.740 -0.002 0.000 0.267 368 N C -0.264 175.050 175.510 -0.327 0.000 1.182 368 N CA -0.417 52.455 53.050 -0.297 0.000 1.019 368 N CB 0.083 38.431 38.487 -0.232 0.000 1.380 368 N HN 0.012 nan 8.380 nan 0.000 0.505 369 F N 0.667 120.542 119.950 -0.125 0.000 2.602 369 F HA 0.182 4.707 4.527 -0.002 0.000 0.367 369 F C 0.680 176.434 175.800 -0.076 0.000 1.126 369 F CA -0.864 57.052 58.000 -0.141 0.000 1.321 369 F CB 0.080 39.018 39.000 -0.104 0.000 1.094 369 F HN 0.151 nan 8.300 nan 0.000 0.594 370 D N 2.845 123.252 120.400 0.012 0.000 2.372 370 D HA 0.058 4.697 4.640 -0.002 0.000 0.243 370 D C 0.735 177.105 176.300 0.116 0.000 1.121 370 D CA -0.243 53.784 54.000 0.045 0.000 0.898 370 D CB 1.232 42.010 40.800 -0.037 0.000 1.202 370 D HN 0.542 nan 8.370 nan 0.000 0.428 371 K N 0.130 120.601 120.400 0.118 0.000 2.276 371 K HA 0.264 4.582 4.320 -0.002 0.000 0.198 371 K C 0.468 177.082 176.600 0.022 0.000 1.052 371 K CA 0.262 56.604 56.287 0.092 0.000 0.984 371 K CB 0.663 33.207 32.500 0.072 0.000 0.836 371 K HN 0.482 nan 8.250 nan 0.000 0.490 372 A N 0.227 123.037 122.820 -0.016 0.000 2.588 372 A HA 0.619 4.938 4.320 -0.002 0.000 0.290 372 A C -1.391 176.048 177.584 -0.242 0.000 1.136 372 A CA -0.633 51.277 52.037 -0.211 0.000 0.681 372 A CB 1.458 20.177 19.000 -0.468 0.000 1.282 372 A HN -0.149 nan 8.150 nan 0.000 0.421 373 V N 0.369 120.028 119.914 -0.425 0.000 2.540 373 V HA 0.666 4.785 4.120 -0.002 0.000 0.302 373 V C -1.280 174.479 176.094 -0.559 0.000 1.035 373 V CA -0.251 61.831 62.300 -0.363 0.000 0.873 373 V CB 0.990 32.627 31.823 -0.310 0.000 0.992 373 V HN 0.644 nan 8.190 nan 0.000 0.428 374 F N 2.475 122.377 119.950 -0.080 0.000 2.522 374 F HA 0.680 5.205 4.527 -0.003 0.000 0.324 374 F C 0.140 175.904 175.800 -0.059 0.000 1.077 374 F CA -0.996 56.986 58.000 -0.030 0.000 0.944 374 F CB 1.943 40.995 39.000 0.086 0.000 1.175 374 F HN 0.301 nan 8.300 nan 0.000 0.468 375 K N 3.919 124.364 120.400 0.075 0.000 2.205 375 K HA 0.697 5.016 4.320 -0.002 0.000 0.279 375 K C -0.898 175.607 176.600 -0.157 0.000 1.027 375 K CA -0.248 55.907 56.287 -0.219 0.000 0.932 375 K CB 0.444 32.818 32.500 -0.209 0.000 1.032 375 K HN 0.648 nan 8.250 nan 0.000 0.466 376 I N -0.614 119.795 120.570 -0.269 0.000 3.343 376 I HA 0.649 4.818 4.170 -0.002 0.000 0.315 376 I C -1.231 174.756 176.117 -0.217 0.000 1.153 376 I CA -1.151 60.028 61.300 -0.201 0.000 0.952 376 I CB 2.432 40.388 38.000 -0.074 0.000 1.287 376 I HN 0.487 nan 8.210 nan 0.000 0.472 377 N N 1.544 120.146 118.700 -0.163 0.000 2.664 377 N HA 0.377 5.116 4.740 -0.002 0.000 0.268 377 N C -0.694 174.723 175.510 -0.154 0.000 1.222 377 N CA -0.368 52.589 53.050 -0.154 0.000 0.805 377 N CB 1.364 39.781 38.487 -0.117 0.000 1.399 377 N HN 0.726 nan 8.380 nan 0.000 0.547 378 I N 2.526 122.944 120.570 -0.254 0.000 3.251 378 I HA 0.024 4.192 4.170 -0.002 0.000 0.277 378 I C 1.804 177.799 176.117 -0.203 0.000 1.268 378 I CA 0.469 61.535 61.300 -0.390 0.000 1.449 378 I CB 0.138 37.658 38.000 -0.800 0.000 1.083 378 I HN 0.409 nan 8.210 nan 0.000 0.464 379 V N 1.222 121.056 119.914 -0.133 0.000 2.261 379 V HA -0.116 4.002 4.120 -0.002 0.000 0.246 379 V C -1.267 174.812 176.094 -0.025 0.000 1.047 379 V CA 1.111 63.370 62.300 -0.069 0.000 1.015 379 V CB -1.708 30.082 31.823 -0.056 0.000 0.642 379 V HN 0.274 nan 8.190 nan 0.000 0.446 380 P HA 0.015 nan 4.420 nan 0.000 0.264 380 P C 0.591 177.904 177.300 0.022 0.000 1.193 380 P CA 0.494 63.595 63.100 0.001 0.000 0.763 380 P CB 0.365 32.062 31.700 -0.004 0.000 0.810 381 K N 2.932 123.349 120.400 0.028 0.000 2.280 381 K HA -0.105 4.213 4.320 -0.002 0.000 0.202 381 K C 1.346 177.969 176.600 0.039 0.000 1.047 381 K CA 1.239 57.549 56.287 0.039 0.000 0.942 381 K CB -0.211 32.312 32.500 0.037 0.000 0.739 381 K HN 0.376 nan 8.250 nan 0.000 0.457 382 V N -1.215 118.718 119.914 0.033 0.000 3.217 382 V HA -0.037 4.082 4.120 -0.002 0.000 0.264 382 V C 1.027 177.151 176.094 0.050 0.000 1.135 382 V CA 1.197 63.517 62.300 0.035 0.000 1.142 382 V CB -0.352 31.485 31.823 0.024 0.000 0.754 382 V HN 0.242 nan 8.190 nan 0.000 0.484 383 N N -1.140 117.597 118.700 0.061 0.000 2.463 383 N HA 0.199 4.938 4.740 -0.002 0.000 0.183 383 N C -0.349 175.260 175.510 0.165 0.000 1.064 383 N CA 0.541 53.653 53.050 0.104 0.000 0.879 383 N CB 0.815 39.342 38.487 0.068 0.000 1.148 383 N HN 0.686 nan 8.380 nan 0.000 0.451 384 Y N 0.394 120.633 120.300 -0.103 0.000 2.474 384 Y HA 0.325 4.874 4.550 -0.003 0.000 0.326 384 Y C -1.201 174.613 175.900 -0.143 0.000 1.160 384 Y CA -1.001 56.961 58.100 -0.231 0.000 1.056 384 Y CB 1.115 39.277 38.460 -0.497 0.000 1.330 384 Y HN -0.053 nan 8.280 nan 0.000 0.447 385 T N 2.647 117.041 114.554 -0.267 0.000 2.916 385 T HA 0.460 4.808 4.350 -0.002 0.000 0.292 385 T C 0.946 175.523 174.700 -0.205 0.000 1.055 385 T CA -0.726 61.309 62.100 -0.108 0.000 1.009 385 T CB 1.393 70.244 68.868 -0.029 0.000 1.118 385 T HN 0.653 nan 8.240 nan 0.000 0.497 386 I N -0.172 120.357 120.570 -0.069 0.000 2.194 386 I HA -0.203 3.966 4.170 -0.002 0.000 0.246 386 I C 1.889 177.857 176.117 -0.248 0.000 1.093 386 I CA 1.848 63.062 61.300 -0.144 0.000 1.355 386 I CB -0.339 37.556 38.000 -0.175 0.000 1.046 386 I HN 0.701 nan 8.210 nan 0.000 0.413 387 Y N -0.000 120.293 120.300 -0.012 0.000 2.314 387 Y HA -0.113 4.436 4.550 -0.002 0.000 0.294 387 Y C 1.976 177.863 175.900 -0.022 0.000 1.119 387 Y CA 0.825 58.935 58.100 0.016 0.000 1.179 387 Y CB 0.104 38.581 38.460 0.028 0.000 1.025 387 Y HN 0.162 nan 8.280 nan 0.000 0.541 388 D N -1.602 118.812 120.400 0.022 0.000 2.449 388 D HA 0.205 4.843 4.640 -0.002 0.000 0.210 388 D C 1.536 177.697 176.300 -0.231 0.000 1.094 388 D CA 0.992 54.972 54.000 -0.034 0.000 0.846 388 D CB 0.541 41.347 40.800 0.010 0.000 1.003 388 D HN 0.346 nan 8.370 nan 0.000 0.504 389 G N 1.572 109.997 108.800 -0.624 0.000 2.556 389 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.283 389 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.283 389 G C 0.669 175.027 174.900 -0.903 0.000 1.177 389 G CA 0.207 44.468 45.100 -1.398 0.000 0.978 389 G HN 0.193 nan 8.290 nan 0.000 0.554 390 F N 2.052 121.861 119.950 -0.235 0.000 2.367 390 F HA 0.193 4.719 4.527 -0.001 0.000 0.298 390 F C 1.950 177.786 175.800 0.060 0.000 1.094 390 F CA 1.033 59.072 58.000 0.065 0.000 1.409 390 F CB -0.035 39.126 39.000 0.269 0.000 1.064 390 F HN 0.163 nan 8.300 nan 0.000 0.528 391 N N 2.125 120.960 118.700 0.224 0.000 3.254 391 N HA 0.105 4.843 4.740 -0.002 0.000 0.308 391 N C -0.427 175.138 175.510 0.091 0.000 1.281 391 N CA 0.097 53.255 53.050 0.179 0.000 1.212 391 N CB -0.307 38.309 38.487 0.216 0.000 1.478 391 N HN 0.188 nan 8.380 nan 0.000 0.548 392 L N 1.605 122.875 121.223 0.077 0.000 2.660 392 L HA -0.058 4.281 4.340 -0.002 0.000 0.272 392 L C 1.442 178.335 176.870 0.038 0.000 1.194 392 L CA 0.042 54.909 54.840 0.045 0.000 0.945 392 L CB -0.120 41.969 42.059 0.049 0.000 1.212 392 L HN 0.255 nan 8.230 nan 0.000 0.490 393 R N 3.849 124.367 120.500 0.029 0.000 2.734 393 R HA 0.087 4.426 4.340 -0.002 0.000 0.266 393 R C 0.228 176.536 176.300 0.013 0.000 1.044 393 R CA -0.486 55.625 56.100 0.018 0.000 1.128 393 R CB 0.151 30.458 30.300 0.012 0.000 1.010 393 R HN 0.713 nan 8.270 nan 0.000 0.461 394 N N -1.190 117.514 118.700 0.006 0.000 2.782 394 N HA -0.179 4.560 4.740 -0.002 0.000 0.251 394 N C -0.851 174.665 175.510 0.009 0.000 1.101 394 N CA 1.871 54.923 53.050 0.004 0.000 0.764 394 N CB -1.473 37.016 38.487 0.003 0.000 1.122 394 N HN 0.975 nan 8.380 nan 0.000 0.561 395 T N -3.717 110.845 114.554 0.013 0.000 2.816 395 T HA 0.421 4.769 4.350 -0.002 0.000 0.299 395 T C 1.188 175.899 174.700 0.018 0.000 1.230 395 T CA -0.278 61.832 62.100 0.018 0.000 1.007 395 T CB 1.243 70.128 68.868 0.028 0.000 1.289 395 T HN -0.022 nan 8.240 nan 0.000 0.508 396 N N 0.784 119.496 118.700 0.019 0.000 2.289 396 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 396 N C 1.520 177.048 175.510 0.031 0.000 1.016 396 N CA 0.806 53.867 53.050 0.017 0.000 0.872 396 N CB -0.768 37.729 38.487 0.016 0.000 0.973 396 N HN 0.442 nan 8.380 nan 0.000 0.433 397 L N 0.863 122.116 121.223 0.049 0.000 2.353 397 L HA 0.037 4.376 4.340 -0.002 0.000 0.220 397 L C 2.187 179.106 176.870 0.082 0.000 1.133 397 L CA 0.818 55.708 54.840 0.083 0.000 0.798 397 L CB -0.924 41.200 42.059 0.108 0.000 0.922 397 L HN 0.316 nan 8.230 nan 0.000 0.445 398 A N -1.239 121.607 122.820 0.044 0.000 2.302 398 A HA 0.594 4.912 4.320 -0.002 0.000 0.219 398 A C 1.008 178.570 177.584 -0.037 0.000 1.243 398 A CA 0.442 52.491 52.037 0.019 0.000 0.856 398 A CB -0.529 18.479 19.000 0.013 0.000 0.893 398 A HN 0.198 nan 8.150 nan 0.000 0.491 399 A N -0.496 122.305 122.820 -0.032 0.000 2.331 399 A HA 0.568 4.887 4.320 -0.002 0.000 0.320 399 A C 0.325 177.857 177.584 -0.087 0.000 1.138 399 A CA -0.630 51.362 52.037 -0.074 0.000 0.790 399 A CB 0.068 19.046 19.000 -0.036 0.000 1.206 399 A HN 0.376 nan 8.150 nan 0.000 0.470 400 N N 0.418 119.000 118.700 -0.197 0.000 2.710 400 N HA -0.228 4.511 4.740 -0.002 0.000 0.249 400 N C -0.379 175.135 175.510 0.006 0.000 1.059 400 N CA 1.433 54.384 53.050 -0.166 0.000 0.720 400 N CB -1.681 36.813 38.487 0.012 0.000 0.983 400 N HN 0.910 nan 8.380 nan 0.000 0.544 401 F N -3.048 116.969 119.950 0.112 0.000 3.100 401 F HA -0.324 4.202 4.527 -0.002 0.000 0.284 401 F C 1.316 177.258 175.800 0.236 0.000 0.875 401 F CA 0.403 58.496 58.000 0.155 0.000 1.039 401 F CB -1.950 37.100 39.000 0.084 0.000 1.111 401 F HN 0.323 nan 8.300 nan 0.000 0.575 402 N N 0.605 119.463 118.700 0.263 0.000 2.192 402 N HA -0.140 4.598 4.740 -0.002 0.000 0.188 402 N C 2.190 177.803 175.510 0.173 0.000 1.013 402 N CA 1.375 54.534 53.050 0.182 0.000 0.863 402 N CB -0.490 38.053 38.487 0.093 0.000 0.990 402 N HN 0.626 nan 8.380 nan 0.000 0.430 403 G N 0.452 109.389 108.800 0.229 0.000 2.448 403 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.219 403 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.219 403 G C 1.334 176.393 174.900 0.266 0.000 1.127 403 G CA 0.383 45.641 45.100 0.264 0.000 0.766 403 G HN 0.405 nan 8.290 nan 0.000 0.552 404 Q N -0.260 119.701 119.800 0.269 0.000 2.360 404 Q HA 0.088 4.427 4.340 -0.002 0.000 0.202 404 Q C 0.413 176.317 176.000 -0.160 0.000 0.915 404 Q CA -0.428 55.442 55.803 0.113 0.000 0.943 404 Q CB 0.302 29.222 28.738 0.303 0.000 1.064 404 Q HN 0.274 nan 8.270 nan 0.000 0.511 405 N N 1.129 119.745 118.700 -0.140 0.000 2.402 405 N HA 0.008 4.747 4.740 -0.002 0.000 0.252 405 N C 0.248 175.422 175.510 -0.560 0.000 1.118 405 N CA 0.372 53.068 53.050 -0.590 0.000 0.945 405 N CB 1.189 39.405 38.487 -0.452 0.000 1.147 405 N HN -0.040 nan 8.380 nan 0.000 0.495 406 T N 2.535 116.605 114.554 -0.807 0.000 2.897 406 T HA -0.086 4.263 4.350 -0.002 0.000 0.271 406 T C 1.285 175.776 174.700 -0.350 0.000 1.084 406 T CA 1.004 62.668 62.100 -0.726 0.000 1.123 406 T CB 0.269 68.564 68.868 -0.955 0.000 0.865 406 T HN 0.531 nan 8.240 nan 0.000 0.496 407 E N 0.891 120.891 120.200 -0.334 0.000 2.021 407 E HA 0.076 4.425 4.350 -0.002 0.000 0.189 407 E C 2.342 178.858 176.600 -0.139 0.000 0.980 407 E CA 0.662 56.940 56.400 -0.203 0.000 0.803 407 E CB -0.335 29.238 29.700 -0.212 0.000 0.766 407 E HN 0.469 nan 8.360 nan 0.000 0.449 408 I N 1.528 122.008 120.570 -0.150 0.000 2.113 408 I HA -0.236 3.933 4.170 -0.002 0.000 0.238 408 I C 1.622 177.715 176.117 -0.040 0.000 1.070 408 I CA 1.051 62.303 61.300 -0.081 0.000 1.332 408 I CB -0.265 37.694 38.000 -0.067 0.000 1.044 408 I HN -0.022 nan 8.210 nan 0.000 0.402 409 N N 1.775 120.462 118.700 -0.022 0.000 2.597 409 N HA -0.041 4.698 4.740 -0.002 0.000 0.269 409 N C 1.024 176.570 175.510 0.061 0.000 1.204 409 N CA -0.087 52.985 53.050 0.038 0.000 0.947 409 N CB -0.590 37.964 38.487 0.112 0.000 1.258 409 N HN 0.302 nan 8.380 nan 0.000 0.508 410 N N 0.063 118.767 118.700 0.007 0.000 2.348 410 N HA -0.191 4.548 4.740 -0.002 0.000 0.185 410 N C 0.879 176.381 175.510 -0.012 0.000 1.019 410 N CA 0.822 53.877 53.050 0.007 0.000 0.880 410 N CB -0.085 38.389 38.487 -0.021 0.000 0.965 410 N HN 0.312 nan 8.380 nan 0.000 0.437 411 M N 0.378 119.954 119.600 -0.041 0.000 2.557 411 M HA 0.078 4.557 4.480 -0.002 0.000 0.259 411 M C 0.700 176.912 176.300 -0.147 0.000 1.086 411 M CA 0.516 55.776 55.300 -0.067 0.000 1.096 411 M CB -0.646 31.926 32.600 -0.046 0.000 1.424 411 M HN 0.195 nan 8.290 nan 0.000 0.488 412 N N -0.472 118.054 118.700 -0.288 0.000 2.205 412 N HA 0.139 4.878 4.740 -0.002 0.000 0.201 412 N C -0.944 173.947 175.510 -1.032 0.000 1.128 412 N CA 0.229 52.911 53.050 -0.614 0.000 0.867 412 N CB 0.830 38.854 38.487 -0.772 0.000 0.996 412 N HN 0.143 nan 8.380 nan 0.000 0.503 413 F N 0.263 120.074 119.950 -0.233 0.000 2.659 413 F HA 0.283 4.809 4.527 -0.002 0.000 0.342 413 F C -0.095 175.666 175.800 -0.065 0.000 1.168 413 F CA -0.721 57.112 58.000 -0.278 0.000 1.003 413 F CB 1.529 40.084 39.000 -0.741 0.000 1.267 413 F HN -0.382 nan 8.300 nan 0.000 0.463 414 T N 3.206 117.873 114.554 0.190 0.000 2.753 414 T HA 0.201 4.550 4.350 -0.002 0.000 0.297 414 T C -0.090 174.781 174.700 0.286 0.000 0.981 414 T CA -0.738 61.471 62.100 0.182 0.000 0.956 414 T CB 0.714 69.614 68.868 0.055 0.000 0.936 414 T HN 0.450 nan 8.240 nan 0.000 0.463 415 K N 3.582 124.161 120.400 0.298 0.000 2.401 415 K HA 0.233 4.552 4.320 -0.002 0.000 0.278 415 K C 0.340 176.907 176.600 -0.054 0.000 1.018 415 K CA -0.127 56.186 56.287 0.043 0.000 0.981 415 K CB 0.312 32.822 32.500 0.016 0.000 0.933 415 K HN 0.560 nan 8.250 nan 0.000 0.477 416 L N 2.787 123.900 121.223 -0.183 0.000 2.717 416 L HA 0.301 4.639 4.340 -0.002 0.000 0.239 416 L C 0.617 177.437 176.870 -0.084 0.000 1.086 416 L CA -0.164 54.594 54.840 -0.137 0.000 0.897 416 L CB 0.304 42.142 42.059 -0.368 0.000 1.214 416 L HN 0.661 nan 8.230 nan 0.000 0.508 417 K N 0.000 120.301 120.400 -0.165 0.000 2.780 417 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 417 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 417 K CB 0.000 32.511 32.500 0.017 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543