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 2g7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNX XXXXXXXXVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHD VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAEHR LYGIAINPNR VFKVNTXXXX DATA SEQUENCE XXSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DVASTLNKAK DATA SEQUENCE SIIGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVNFFKVI NRKTYLNFDK AVFRINIVPD ENYTIKDGFN LKGANLSTNF DATA SEQUENCE NGQNTEINSR NFTRLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.734 32.600 0.223 0.000 1.302 2 F N 2.088 122.000 119.950 -0.064 0.000 2.216 2 F HA 0.080 4.607 4.527 -0.000 0.000 0.300 2 F C 0.550 176.303 175.800 -0.079 0.000 1.085 2 F CA 1.179 58.993 58.000 -0.310 0.000 1.326 2 F CB 0.437 39.072 39.000 -0.608 0.000 1.027 2 F HN -0.136 nan 8.300 nan 0.000 0.497 3 V N 1.611 121.504 119.914 -0.034 0.000 2.349 3 V HA 0.202 4.322 4.120 -0.000 0.000 0.284 3 V C -0.876 175.182 176.094 -0.060 0.000 1.014 3 V CA -0.718 61.547 62.300 -0.059 0.000 0.826 3 V CB 1.039 32.910 31.823 0.080 0.000 1.009 3 V HN 0.050 nan 8.190 nan 0.000 0.431 4 N N 5.705 124.326 118.700 -0.131 0.000 3.083 4 N HA 0.482 5.222 4.740 -0.000 0.000 0.260 4 N C -0.631 174.766 175.510 -0.189 0.000 1.163 4 N CA -0.367 52.604 53.050 -0.131 0.000 1.060 4 N CB 0.162 38.568 38.487 -0.135 0.000 1.345 4 N HN 0.837 nan 8.380 nan 0.000 0.515 5 K N -0.707 119.562 120.400 -0.218 0.000 3.196 5 K HA -0.052 4.268 4.320 -0.000 0.000 0.390 5 K C -1.723 174.629 176.600 -0.414 0.000 1.240 5 K CA -0.889 55.190 56.287 -0.347 0.000 0.980 5 K CB 0.071 32.265 32.500 -0.510 0.000 1.252 5 K HN 0.139 nan 8.250 nan 0.000 0.423 6 Q N 2.822 122.435 119.800 -0.311 0.000 2.295 6 Q HA 0.292 4.632 4.340 -0.000 0.000 0.259 6 Q C -1.491 174.344 176.000 -0.274 0.000 0.976 6 Q CA -0.348 55.337 55.803 -0.197 0.000 0.923 6 Q CB 0.402 29.081 28.738 -0.098 0.000 1.185 6 Q HN 0.412 nan 8.270 nan 0.000 0.410 7 F N 3.331 123.265 119.950 -0.027 0.000 2.427 7 F HA 0.425 4.952 4.527 -0.000 0.000 0.346 7 F C 0.175 175.938 175.800 -0.061 0.000 1.120 7 F CA -0.711 57.273 58.000 -0.026 0.000 1.033 7 F CB 1.442 40.402 39.000 -0.067 0.000 1.126 7 F HN 0.501 nan 8.300 nan 0.000 0.462 8 N N 2.413 121.225 118.700 0.188 0.000 2.361 8 N HA 0.074 4.814 4.740 -0.000 0.000 0.302 8 N C 0.505 176.100 175.510 0.141 0.000 1.074 8 N CA -0.562 52.559 53.050 0.119 0.000 0.850 8 N CB 1.514 40.062 38.487 0.101 0.000 1.228 8 N HN 0.638 nan 8.380 nan 0.000 0.491 9 Y N 2.370 122.667 120.300 -0.005 0.000 2.165 9 Y HA -0.111 4.438 4.550 -0.000 0.000 0.286 9 Y C 1.422 177.463 175.900 0.236 0.000 1.155 9 Y CA 1.823 59.966 58.100 0.072 0.000 1.164 9 Y CB 0.205 38.689 38.460 0.040 0.000 0.978 9 Y HN 0.432 nan 8.280 nan 0.000 0.513 10 K N 0.779 121.263 120.400 0.140 0.000 2.569 10 K HA -0.026 4.294 4.320 -0.000 0.000 0.193 10 K C -0.450 176.175 176.600 0.043 0.000 1.026 10 K CA 0.147 56.474 56.287 0.067 0.000 1.093 10 K CB -0.193 32.379 32.500 0.119 0.000 0.849 10 K HN 0.250 nan 8.250 nan 0.000 0.509 11 D N 2.630 123.076 120.400 0.078 0.000 2.345 11 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 11 D C -2.231 174.078 176.300 0.016 0.000 1.108 11 D CA -1.903 52.145 54.000 0.079 0.000 0.894 11 D CB 0.790 41.685 40.800 0.158 0.000 1.203 11 D HN 0.036 nan 8.370 nan 0.000 0.430 12 P HA -0.028 nan 4.420 nan 0.000 0.267 12 P C 0.202 177.479 177.300 -0.039 0.000 1.205 12 P CA -0.405 62.687 63.100 -0.012 0.000 0.765 12 P CB 0.573 32.278 31.700 0.009 0.000 0.828 13 V N 1.209 121.075 119.914 -0.080 0.000 3.209 13 V HA 0.022 4.142 4.120 -0.000 0.000 0.305 13 V C 0.950 177.024 176.094 -0.035 0.000 1.127 13 V CA 0.687 62.922 62.300 -0.108 0.000 1.235 13 V CB -0.486 31.278 31.823 -0.098 0.000 0.987 13 V HN 0.779 nan 8.190 nan 0.000 0.499 14 N N 0.019 118.702 118.700 -0.027 0.000 2.082 14 N HA 0.338 5.077 4.740 -0.000 0.000 0.228 14 N C 1.074 176.589 175.510 0.009 0.000 1.341 14 N CA 0.489 53.537 53.050 -0.002 0.000 0.873 14 N CB 0.830 39.318 38.487 0.003 0.000 1.137 14 N HN 1.743 nan 8.380 nan 0.000 0.505 15 G N -0.416 108.394 108.800 0.016 0.000 2.184 15 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 15 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 15 G C 0.584 175.526 174.900 0.070 0.000 0.975 15 G CA 0.884 46.010 45.100 0.043 0.000 0.642 15 G HN 0.297 nan 8.290 nan 0.000 0.536 16 V N 0.433 120.379 119.914 0.053 0.000 2.939 16 V HA 0.248 4.368 4.120 -0.000 0.000 0.228 16 V C 1.778 177.876 176.094 0.007 0.000 1.162 16 V CA 1.865 64.193 62.300 0.047 0.000 1.222 16 V CB 0.036 31.863 31.823 0.007 0.000 1.053 16 V HN 0.403 nan 8.190 nan 0.000 0.504 17 D N -0.694 119.678 120.400 -0.046 0.000 2.469 17 D HA 0.267 4.907 4.640 -0.000 0.000 0.215 17 D C 0.057 176.245 176.300 -0.188 0.000 1.154 17 D CA 0.184 54.071 54.000 -0.190 0.000 0.832 17 D CB 0.392 41.186 40.800 -0.011 0.000 1.008 17 D HN 0.423 nan 8.370 nan 0.000 0.506 18 I N 0.748 121.255 120.570 -0.105 0.000 2.563 18 I HA 0.653 4.823 4.170 -0.000 0.000 0.285 18 I C -1.144 174.838 176.117 -0.225 0.000 1.123 18 I CA -0.735 60.391 61.300 -0.290 0.000 1.059 18 I CB 1.810 39.708 38.000 -0.170 0.000 1.229 18 I HN 0.099 nan 8.210 nan 0.000 0.442 19 A N 4.829 127.485 122.820 -0.273 0.000 2.601 19 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 19 A C -2.059 175.342 177.584 -0.305 0.000 1.075 19 A CA -0.488 51.433 52.037 -0.193 0.000 0.671 19 A CB 1.121 20.131 19.000 0.016 0.000 1.277 19 A HN 0.503 nan 8.150 nan 0.000 0.417 20 Y N 0.844 121.082 120.300 -0.103 0.000 2.316 20 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 20 Y C 0.828 176.652 175.900 -0.126 0.000 1.083 20 Y CA 0.530 58.565 58.100 -0.108 0.000 1.206 20 Y CB 1.000 39.412 38.460 -0.080 0.000 1.195 20 Y HN 0.705 nan 8.280 nan 0.000 0.497 21 I N -0.226 120.322 120.570 -0.037 0.000 3.170 21 I HA 0.772 4.942 4.170 -0.000 0.000 0.312 21 I C -1.452 174.578 176.117 -0.146 0.000 1.085 21 I CA -1.419 59.794 61.300 -0.146 0.000 0.999 21 I CB 2.668 40.468 38.000 -0.334 0.000 1.233 21 I HN 0.363 nan 8.210 nan 0.000 0.467 22 K N 2.495 122.787 120.400 -0.180 0.000 2.535 22 K HA 0.560 4.880 4.320 -0.000 0.000 0.250 22 K C -1.409 175.081 176.600 -0.182 0.000 0.948 22 K CA -0.464 55.706 56.287 -0.194 0.000 0.796 22 K CB 2.264 34.655 32.500 -0.182 0.000 1.216 22 K HN 0.559 nan 8.250 nan 0.000 0.432 23 I N 5.270 125.745 120.570 -0.160 0.000 2.329 23 I HA 0.173 4.343 4.170 -0.000 0.000 0.295 23 I C -2.096 173.896 176.117 -0.208 0.000 1.109 23 I CA -2.037 59.211 61.300 -0.085 0.000 1.297 23 I CB 0.351 38.381 38.000 0.049 0.000 1.433 23 I HN 0.262 nan 8.210 nan 0.000 0.509 24 P HA -0.042 nan 4.420 nan 0.000 0.263 24 P C 0.469 177.451 177.300 -0.531 0.000 1.175 24 P CA 0.759 63.675 63.100 -0.307 0.000 0.761 24 P CB 0.397 31.949 31.700 -0.247 0.000 0.794 25 N N 1.502 119.946 118.700 -0.427 0.000 2.977 25 N HA -0.173 4.567 4.740 -0.000 0.000 0.178 25 N C 1.064 176.415 175.510 -0.266 0.000 1.273 25 N CA 1.597 54.378 53.050 -0.448 0.000 1.100 25 N CB -1.820 36.133 38.487 -0.890 0.000 0.979 25 N HN 0.327 nan 8.380 nan 0.000 0.562 26 A N 0.422 123.111 122.820 -0.219 0.000 2.070 26 A HA 0.420 4.740 4.320 -0.000 0.000 0.220 26 A C 1.963 179.517 177.584 -0.050 0.000 1.159 26 A CA 2.495 54.507 52.037 -0.042 0.000 0.656 26 A CB -0.818 18.170 19.000 -0.020 0.000 0.800 26 A HN 1.562 nan 8.150 nan 0.000 0.453 27 G N -0.153 108.581 108.800 -0.109 0.000 2.720 27 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.293 27 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.293 27 G C 0.772 175.622 174.900 -0.083 0.000 1.256 27 G CA 0.713 45.759 45.100 -0.090 0.000 0.974 27 G HN 1.197 nan 8.290 nan 0.000 0.551 28 Q N 1.291 121.061 119.800 -0.050 0.000 2.246 28 Q HA 0.479 4.819 4.340 -0.000 0.000 0.202 28 Q C 1.532 177.511 176.000 -0.036 0.000 0.883 28 Q CA 0.507 56.283 55.803 -0.045 0.000 0.952 28 Q CB -0.238 28.483 28.738 -0.028 0.000 1.078 28 Q HN 0.946 nan 8.270 nan 0.000 0.493 29 M N -0.052 119.526 119.600 -0.037 0.000 2.243 29 M HA 0.016 4.496 4.480 -0.000 0.000 0.309 29 M C -0.425 175.826 176.300 -0.082 0.000 1.050 29 M CA 0.429 55.710 55.300 -0.032 0.000 1.139 29 M CB 0.468 32.996 32.600 -0.120 0.000 1.457 29 M HN 0.035 nan 8.290 nan 0.000 0.440 30 Q N 1.408 121.171 119.800 -0.061 0.000 2.260 30 Q HA 0.463 4.802 4.340 -0.000 0.000 0.242 30 Q C -2.316 173.605 176.000 -0.131 0.000 0.932 30 Q CA -1.889 53.870 55.803 -0.074 0.000 0.891 30 Q CB 0.452 29.173 28.738 -0.029 0.000 1.222 30 Q HN 0.490 nan 8.270 nan 0.000 0.453 31 P HA -0.028 nan 4.420 nan 0.000 0.270 31 P C -1.157 176.149 177.300 0.011 0.000 1.223 31 P CA -0.070 62.982 63.100 -0.079 0.000 0.785 31 P CB 0.531 32.206 31.700 -0.041 0.000 0.923 32 V N -1.220 118.723 119.914 0.049 0.000 2.914 32 V HA 0.499 4.619 4.120 -0.000 0.000 0.314 32 V C -0.196 175.988 176.094 0.150 0.000 1.084 32 V CA -1.222 61.163 62.300 0.143 0.000 0.963 32 V CB 1.900 33.724 31.823 0.002 0.000 1.025 32 V HN 0.314 nan 8.190 nan 0.000 0.432 33 K N 2.017 122.459 120.400 0.069 0.000 2.310 33 K HA 0.701 5.021 4.320 -0.000 0.000 0.290 33 K C -0.073 176.419 176.600 -0.180 0.000 1.077 33 K CA 0.069 56.121 56.287 -0.392 0.000 0.922 33 K CB 0.703 32.855 32.500 -0.581 0.000 1.057 33 K HN 1.103 nan 8.250 nan 0.000 0.479 34 A N 3.913 126.570 122.820 -0.271 0.000 2.309 34 A HA 0.796 5.116 4.320 -0.000 0.000 0.317 34 A C -1.344 176.066 177.584 -0.290 0.000 1.134 34 A CA -0.719 51.321 52.037 0.005 0.000 0.866 34 A CB 0.611 19.700 19.000 0.148 0.000 1.329 34 A HN 0.607 nan 8.150 nan 0.000 0.477 35 F N -0.142 119.907 119.950 0.165 0.000 2.561 35 F HA 0.433 4.960 4.527 0.000 0.000 0.313 35 F C 0.229 175.695 175.800 -0.557 0.000 1.126 35 F CA -0.540 57.279 58.000 -0.301 0.000 0.918 35 F CB 2.323 40.980 39.000 -0.572 0.000 1.199 35 F HN 0.519 nan 8.300 nan 0.000 0.444 36 K N 4.942 124.739 120.400 -1.005 0.000 2.231 36 K HA 0.330 4.650 4.320 -0.000 0.000 0.275 36 K C 0.902 177.094 176.600 -0.680 0.000 1.105 36 K CA -0.127 55.343 56.287 -1.362 0.000 0.931 36 K CB 0.189 31.616 32.500 -1.788 0.000 1.296 36 K HN 0.875 nan 8.250 nan 0.000 0.446 37 I N 0.000 120.280 120.570 -0.484 0.000 3.564 37 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 37 I C -0.072 175.910 176.117 -0.225 0.000 1.289 37 I CA 0.063 61.220 61.300 -0.238 0.000 1.325 37 I CB -0.219 37.646 38.000 -0.226 0.000 1.039 37 I HN 0.584 nan 8.210 nan 0.000 0.474 38 H N 0.277 119.084 119.070 -0.439 0.000 2.961 38 H HA 0.213 4.769 4.556 -0.000 0.000 0.278 38 H C -0.795 174.322 175.328 -0.352 0.000 1.338 38 H CA -0.819 54.938 56.048 -0.485 0.000 1.373 38 H CB 0.621 29.933 29.762 -0.750 0.000 1.915 38 H HN 0.153 nan 8.280 nan 0.000 0.500 39 N N 3.243 121.691 118.700 -0.420 0.000 2.365 39 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 39 N C -0.229 175.338 175.510 0.095 0.000 1.288 39 N CA 1.187 54.151 53.050 -0.144 0.000 0.869 39 N CB 0.248 38.621 38.487 -0.190 0.000 1.071 39 N HN 0.660 nan 8.380 nan 0.000 0.480 40 K N 1.088 121.532 120.400 0.073 0.000 3.553 40 K HA -0.176 4.144 4.320 -0.000 0.000 0.303 40 K C -0.629 176.073 176.600 0.170 0.000 1.327 40 K CA 0.928 57.307 56.287 0.152 0.000 0.983 40 K CB -2.112 30.476 32.500 0.147 0.000 1.275 40 K HN 0.644 nan 8.250 nan 0.000 0.453 41 I N 0.135 120.748 120.570 0.072 0.000 2.447 41 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 41 I C -0.292 175.790 176.117 -0.059 0.000 1.023 41 I CA -0.754 60.580 61.300 0.056 0.000 1.083 41 I CB 1.114 39.100 38.000 -0.023 0.000 1.245 41 I HN -0.089 nan 8.210 nan 0.000 0.434 42 W N 4.878 126.153 121.300 -0.041 0.000 2.736 42 W HA 0.728 5.388 4.660 -0.000 0.000 0.355 42 W C -0.881 175.651 176.519 0.021 0.000 1.102 42 W CA -0.742 56.584 57.345 -0.031 0.000 1.164 42 W CB 1.669 31.113 29.460 -0.027 0.000 1.422 42 W HN -0.027 nan 8.180 nan 0.000 0.572 43 V N 3.399 123.525 119.914 0.353 0.000 2.577 43 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 43 V C -0.561 175.773 176.094 0.401 0.000 1.042 43 V CA -0.958 61.543 62.300 0.336 0.000 0.872 43 V CB 1.468 33.451 31.823 0.266 0.000 0.998 43 V HN 0.346 nan 8.190 nan 0.000 0.423 44 I N 6.562 127.334 120.570 0.337 0.000 2.359 44 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 44 I C -2.209 173.998 176.117 0.149 0.000 1.018 44 I CA -1.813 59.659 61.300 0.287 0.000 1.173 44 I CB 2.282 40.437 38.000 0.258 0.000 1.326 44 I HN 0.433 nan 8.210 nan 0.000 0.462 45 P HA 0.088 nan 4.420 nan 0.000 0.246 45 P C -0.542 176.554 177.300 -0.340 0.000 1.686 45 P CA 0.384 63.281 63.100 -0.339 0.000 0.867 45 P CB -0.038 31.567 31.700 -0.158 0.000 1.733 46 E N 0.472 120.572 120.200 -0.167 0.000 2.320 46 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 46 E C 0.189 176.718 176.600 -0.118 0.000 0.923 46 E CA -0.937 55.414 56.400 -0.080 0.000 0.796 46 E CB 1.390 31.197 29.700 0.178 0.000 1.262 46 E HN -0.000 nan 8.360 nan 0.000 0.428 47 R N 1.419 121.841 120.500 -0.130 0.000 2.389 47 R HA 0.088 4.428 4.340 -0.000 0.000 0.295 47 R C -0.166 176.043 176.300 -0.152 0.000 1.075 47 R CA -0.408 55.626 56.100 -0.110 0.000 1.005 47 R CB 0.066 30.303 30.300 -0.106 0.000 0.987 47 R HN 0.402 nan 8.270 nan 0.000 0.452 48 D N 2.437 122.789 120.400 -0.081 0.000 2.385 48 D HA -0.041 4.598 4.640 -0.000 0.000 0.260 48 D C 0.092 176.217 176.300 -0.291 0.000 1.326 48 D CA 0.320 54.248 54.000 -0.120 0.000 1.023 48 D CB 0.204 41.026 40.800 0.036 0.000 1.083 48 D HN 0.483 nan 8.370 nan 0.000 0.517 49 T N 0.706 114.814 114.554 -0.744 0.000 3.308 49 T HA 0.253 4.603 4.350 -0.000 0.000 0.270 49 T C 0.575 174.817 174.700 -0.762 0.000 0.992 49 T CA -0.520 61.178 62.100 -0.670 0.000 0.931 49 T CB -0.457 68.045 68.868 -0.611 0.000 1.142 49 T HN 0.150 nan 8.240 nan 0.000 0.525 50 F N 0.330 120.310 119.950 0.051 0.000 2.334 50 F HA 0.165 4.692 4.527 -0.000 0.000 0.269 50 F C 2.654 178.499 175.800 0.076 0.000 0.879 50 F CA 0.337 58.372 58.000 0.059 0.000 1.102 50 F CB -0.826 38.216 39.000 0.071 0.000 1.032 50 F HN 0.260 nan 8.300 nan 0.000 0.782 51 T N -0.417 114.266 114.554 0.215 0.000 2.653 51 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 51 T C 0.788 175.533 174.700 0.075 0.000 1.035 51 T CA 1.917 64.046 62.100 0.049 0.000 1.154 51 T CB -0.672 68.062 68.868 -0.223 0.000 0.862 51 T HN 0.110 nan 8.240 nan 0.000 0.441 52 N N 1.444 120.171 118.700 0.044 0.000 2.407 52 N HA 0.432 5.172 4.740 -0.000 0.000 0.277 52 N C -2.357 173.182 175.510 0.049 0.000 0.995 52 N CA -2.509 50.567 53.050 0.044 0.000 0.903 52 N CB 2.213 40.706 38.487 0.009 0.000 1.218 52 N HN -0.113 nan 8.380 nan 0.000 0.487 53 P HA -0.119 nan 4.420 nan 0.000 0.214 53 P C 0.312 177.629 177.300 0.028 0.000 1.163 53 P CA 1.407 64.536 63.100 0.049 0.000 0.883 53 P CB 0.235 31.963 31.700 0.047 0.000 0.788 54 E N -0.206 120.008 120.200 0.024 0.000 2.333 54 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 54 E C 0.327 176.935 176.600 0.012 0.000 1.010 54 E CA 0.814 57.225 56.400 0.017 0.000 0.841 54 E CB -0.436 29.274 29.700 0.017 0.000 0.757 54 E HN 0.525 nan 8.360 nan 0.000 0.508 55 E N 0.008 120.212 120.200 0.007 0.000 3.012 55 E HA 0.148 4.498 4.350 -0.000 0.000 0.228 55 E C 0.637 177.219 176.600 -0.029 0.000 1.184 55 E CA -0.306 56.093 56.400 -0.003 0.000 1.407 55 E CB 1.047 30.747 29.700 -0.001 0.000 1.438 55 E HN 0.205 nan 8.360 nan 0.000 0.435 56 G N 1.699 110.487 108.800 -0.021 0.000 2.813 56 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.209 56 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.209 56 G C 0.199 175.069 174.900 -0.050 0.000 1.150 56 G CA 0.218 45.295 45.100 -0.038 0.000 0.785 56 G HN 0.411 nan 8.290 nan 0.000 0.535 57 D N -1.443 118.937 120.400 -0.032 0.000 2.661 57 D HA 0.293 4.933 4.640 -0.000 0.000 0.228 57 D C 0.070 176.368 176.300 -0.004 0.000 1.183 57 D CA -0.883 53.102 54.000 -0.024 0.000 0.844 57 D CB 0.644 41.440 40.800 -0.008 0.000 1.555 57 D HN -0.082 nan 8.370 nan 0.000 0.453 58 L N 0.975 122.199 121.223 0.001 0.000 2.955 58 L HA 0.339 4.679 4.340 -0.000 0.000 0.238 58 L C 0.083 176.990 176.870 0.062 0.000 1.359 58 L CA -0.297 54.563 54.840 0.034 0.000 1.214 58 L CB -1.435 40.638 42.059 0.024 0.000 1.600 58 L HN 0.255 nan 8.230 nan 0.000 0.442 70 S N 4.530 120.324 115.700 0.157 0.000 2.543 70 S HA 0.718 5.188 4.470 -0.000 0.000 0.273 70 S C -1.802 172.896 174.600 0.164 0.000 1.152 70 S CA -0.581 57.693 58.200 0.124 0.000 0.910 70 S CB 1.635 64.949 63.200 0.190 0.000 1.105 70 S HN 1.611 nan 8.310 nan 0.000 0.465 71 Y N 2.346 122.533 120.300 -0.187 0.000 2.393 71 Y HA 0.752 5.302 4.550 0.000 0.000 0.341 71 Y C -1.877 173.822 175.900 -0.337 0.000 0.988 71 Y CA -0.992 57.008 58.100 -0.168 0.000 1.078 71 Y CB 1.330 39.614 38.460 -0.293 0.000 1.203 71 Y HN 0.807 nan 8.280 nan 0.000 0.453 72 Y N 3.322 123.223 120.300 -0.666 0.000 2.462 72 Y HA 0.497 5.047 4.550 -0.000 0.000 0.346 72 Y C -0.894 174.624 175.900 -0.636 0.000 0.976 72 Y CA -1.342 56.470 58.100 -0.480 0.000 1.044 72 Y CB 2.051 40.362 38.460 -0.249 0.000 1.230 72 Y HN 0.549 nan 8.280 nan 0.000 0.455 73 D N 0.268 120.550 120.400 -0.196 0.000 2.266 73 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 73 D C 0.296 176.626 176.300 0.050 0.000 1.311 73 D CA 0.021 53.964 54.000 -0.095 0.000 0.918 73 D CB 0.803 41.557 40.800 -0.076 0.000 1.530 73 D HN 0.486 nan 8.370 nan 0.000 0.514 74 S N 1.051 116.777 115.700 0.044 0.000 2.469 74 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 74 S C 1.697 176.335 174.600 0.063 0.000 0.998 74 S CA 1.725 59.956 58.200 0.052 0.000 0.957 74 S CB -0.470 62.749 63.200 0.032 0.000 0.764 74 S HN 0.521 nan 8.310 nan 0.000 0.514 75 T N -2.493 112.112 114.554 0.086 0.000 3.081 75 T HA 0.106 4.456 4.350 -0.000 0.000 0.255 75 T C 0.487 175.269 174.700 0.136 0.000 1.113 75 T CA -0.367 61.787 62.100 0.091 0.000 1.082 75 T CB -0.740 68.182 68.868 0.090 0.000 0.939 75 T HN 0.435 nan 8.240 nan 0.000 0.506 76 Y N 2.577 122.920 120.300 0.072 0.000 2.610 76 Y HA 0.345 4.895 4.550 -0.000 0.000 0.332 76 Y C 0.670 176.618 175.900 0.079 0.000 1.201 76 Y CA -1.897 56.276 58.100 0.121 0.000 1.465 76 Y CB 0.126 38.705 38.460 0.198 0.000 1.283 76 Y HN 0.190 nan 8.280 nan 0.000 0.563 77 L N 4.681 125.498 121.223 -0.677 0.000 3.597 77 L HA -0.304 4.036 4.340 -0.000 0.000 0.440 77 L C 0.581 177.244 176.870 -0.344 0.000 1.277 77 L CA 1.598 56.012 54.840 -0.711 0.000 0.852 77 L CB -1.726 39.636 42.059 -1.160 0.000 1.708 77 L HN 0.786 nan 8.230 nan 0.000 0.885 78 S N -3.879 111.716 115.700 -0.174 0.000 2.514 78 S HA 0.248 4.718 4.470 -0.000 0.000 0.223 78 S C 0.831 175.389 174.600 -0.069 0.000 1.046 78 S CA 0.341 58.484 58.200 -0.095 0.000 0.914 78 S CB 0.200 63.381 63.200 -0.033 0.000 0.807 78 S HN 0.853 nan 8.310 nan 0.000 0.497 79 T N 0.504 115.019 114.554 -0.065 0.000 2.909 79 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 79 T C 0.242 174.886 174.700 -0.092 0.000 1.005 79 T CA -0.431 61.646 62.100 -0.038 0.000 1.084 79 T CB 1.032 69.898 68.868 -0.004 0.000 0.975 79 T HN -0.108 nan 8.240 nan 0.000 0.509 80 D N 1.850 122.226 120.400 -0.039 0.000 2.133 80 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 80 D C 1.820 178.071 176.300 -0.081 0.000 0.997 80 D CA 1.210 55.172 54.000 -0.063 0.000 0.840 80 D CB -0.273 40.648 40.800 0.203 0.000 0.947 80 D HN 0.562 nan 8.370 nan 0.000 0.452 81 N N 0.692 119.389 118.700 -0.006 0.000 2.149 81 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 81 N C 1.596 177.090 175.510 -0.027 0.000 1.019 81 N CA 0.764 53.819 53.050 0.007 0.000 0.857 81 N CB -0.114 38.387 38.487 0.023 0.000 0.997 81 N HN 0.437 nan 8.380 nan 0.000 0.426 82 E N 0.556 120.719 120.200 -0.061 0.000 2.046 82 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 82 E C 1.710 178.249 176.600 -0.101 0.000 0.982 82 E CA 0.806 57.175 56.400 -0.052 0.000 0.800 82 E CB 0.015 29.673 29.700 -0.070 0.000 0.756 82 E HN 0.342 nan 8.360 nan 0.000 0.449 83 K N 0.813 121.043 120.400 -0.284 0.000 2.160 83 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 83 K C 1.776 178.224 176.600 -0.253 0.000 1.047 83 K CA 1.531 57.545 56.287 -0.456 0.000 0.930 83 K CB -0.124 31.709 32.500 -1.113 0.000 0.720 83 K HN 0.098 nan 8.250 nan 0.000 0.450 84 D N 1.123 121.435 120.400 -0.146 0.000 2.077 84 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 84 D C 1.739 178.056 176.300 0.028 0.000 0.986 84 D CA 1.259 55.270 54.000 0.018 0.000 0.829 84 D CB -0.195 40.649 40.800 0.074 0.000 0.983 84 D HN 0.021 nan 8.370 nan 0.000 0.453 85 N N -1.488 117.229 118.700 0.027 0.000 2.205 85 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 85 N C 1.612 177.151 175.510 0.049 0.000 1.015 85 N CA 1.073 54.140 53.050 0.029 0.000 0.862 85 N CB -0.325 38.175 38.487 0.022 0.000 0.986 85 N HN 0.308 nan 8.380 nan 0.000 0.429 86 Y N 0.235 120.505 120.300 -0.051 0.000 2.163 86 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 86 Y C 2.021 177.912 175.900 -0.015 0.000 1.136 86 Y CA 1.111 59.195 58.100 -0.027 0.000 1.147 86 Y CB -0.653 37.778 38.460 -0.047 0.000 0.987 86 Y HN 0.132 nan 8.280 nan 0.000 0.509 87 L N 0.972 122.332 121.223 0.228 0.000 2.079 87 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 87 L C 2.074 178.953 176.870 0.014 0.000 1.081 87 L CA 1.936 56.827 54.840 0.085 0.000 0.752 87 L CB -0.640 41.343 42.059 -0.126 0.000 0.896 87 L HN 0.153 nan 8.230 nan 0.000 0.433 88 K N -1.027 119.378 120.400 0.008 0.000 2.103 88 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 88 K C 2.012 178.605 176.600 -0.012 0.000 1.052 88 K CA 0.902 57.196 56.287 0.011 0.000 0.945 88 K CB -0.535 31.972 32.500 0.012 0.000 0.722 88 K HN 0.509 nan 8.250 nan 0.000 0.443 89 G N 1.313 110.073 108.800 -0.067 0.000 2.453 89 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.215 89 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.215 89 G C 1.597 176.456 174.900 -0.068 0.000 1.201 89 G CA 0.737 45.768 45.100 -0.115 0.000 0.784 89 G HN 0.062 nan 8.290 nan 0.000 0.545 90 V N 0.909 120.767 119.914 -0.093 0.000 2.324 90 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 90 V C 3.167 179.401 176.094 0.233 0.000 1.060 90 V CA 2.482 64.821 62.300 0.065 0.000 1.042 90 V CB -0.981 30.878 31.823 0.060 0.000 0.650 90 V HN 0.405 nan 8.190 nan 0.000 0.450 91 T N -1.028 113.625 114.554 0.165 0.000 2.746 91 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 91 T C 1.997 176.817 174.700 0.200 0.000 1.039 91 T CA 1.702 63.922 62.100 0.200 0.000 1.142 91 T CB -0.195 68.751 68.868 0.130 0.000 0.866 91 T HN 0.423 nan 8.240 nan 0.000 0.444 92 K N 0.508 120.977 120.400 0.115 0.000 2.097 92 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 92 K C 2.197 178.856 176.600 0.098 0.000 1.049 92 K CA 0.965 57.310 56.287 0.095 0.000 0.933 92 K CB -0.208 32.316 32.500 0.040 0.000 0.717 92 K HN 0.314 nan 8.250 nan 0.000 0.442 93 L N -0.319 120.934 121.223 0.050 0.000 2.056 93 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 93 L C 2.265 179.111 176.870 -0.039 0.000 1.078 93 L CA 1.124 55.946 54.840 -0.031 0.000 0.749 93 L CB -0.503 41.478 42.059 -0.128 0.000 0.901 93 L HN 0.130 nan 8.230 nan 0.000 0.433 94 F N 0.727 120.638 119.950 -0.066 0.000 2.095 94 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 94 F C 2.760 178.508 175.800 -0.087 0.000 1.104 94 F CA 1.429 59.345 58.000 -0.141 0.000 1.232 94 F CB -0.174 38.777 39.000 -0.082 0.000 0.987 94 F HN 0.073 nan 8.300 nan 0.000 0.475 95 E N -0.055 120.293 120.200 0.247 0.000 2.085 95 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 95 E C 2.221 178.942 176.600 0.202 0.000 0.994 95 E CA 1.135 57.678 56.400 0.239 0.000 0.801 95 E CB -0.534 29.291 29.700 0.209 0.000 0.743 95 E HN 0.402 nan 8.360 nan 0.000 0.453 96 R N 0.673 121.258 120.500 0.141 0.000 2.073 96 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 96 R C 2.506 178.949 176.300 0.239 0.000 1.134 96 R CA 1.182 57.360 56.100 0.130 0.000 0.952 96 R CB -0.272 30.042 30.300 0.024 0.000 0.850 96 R HN 0.108 nan 8.270 nan 0.000 0.433 97 I N -0.308 120.363 120.570 0.168 0.000 2.226 97 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 97 I C 2.008 178.206 176.117 0.135 0.000 1.100 97 I CA 1.143 62.562 61.300 0.198 0.000 1.374 97 I CB -0.328 37.596 38.000 -0.126 0.000 1.057 97 I HN 0.262 nan 8.210 nan 0.000 0.413 98 Y N 1.737 121.991 120.300 -0.077 0.000 2.421 98 Y HA -0.230 4.320 4.550 -0.000 0.000 0.292 98 Y C 2.782 178.687 175.900 0.009 0.000 1.136 98 Y CA 1.252 59.292 58.100 -0.100 0.000 1.255 98 Y CB -0.244 38.129 38.460 -0.145 0.000 0.991 98 Y HN 0.239 nan 8.280 nan 0.000 0.552 99 S N -1.273 114.499 115.700 0.120 0.000 2.507 99 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 99 S C 0.941 175.543 174.600 0.004 0.000 0.988 99 S CA 0.417 58.655 58.200 0.064 0.000 0.944 99 S CB -1.250 62.033 63.200 0.139 0.000 0.762 99 S HN 0.432 nan 8.310 nan 0.000 0.526 100 T N -0.554 113.981 114.554 -0.032 0.000 2.875 100 T HA 0.455 4.805 4.350 -0.000 0.000 0.284 100 T C 0.022 174.532 174.700 -0.316 0.000 0.995 100 T CA -0.563 61.455 62.100 -0.137 0.000 1.060 100 T CB 1.382 70.081 68.868 -0.282 0.000 0.967 100 T HN -0.002 nan 8.240 nan 0.000 0.476 101 D N 0.977 121.199 120.400 -0.296 0.000 2.133 101 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 101 D C 1.853 177.901 176.300 -0.419 0.000 0.997 101 D CA 0.896 54.727 54.000 -0.281 0.000 0.840 101 D CB -0.259 40.471 40.800 -0.116 0.000 0.947 101 D HN 0.386 nan 8.370 nan 0.000 0.452 102 L N 0.818 121.547 121.223 -0.823 0.000 1.989 102 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 102 L C 2.279 178.871 176.870 -0.464 0.000 1.071 102 L CA 2.267 56.623 54.840 -0.806 0.000 0.749 102 L CB -1.095 39.997 42.059 -1.611 0.000 0.890 102 L HN 0.134 nan 8.230 nan 0.000 0.431 103 G N -1.157 107.432 108.800 -0.352 0.000 2.418 103 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 103 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 103 G C 1.806 176.615 174.900 -0.151 0.000 1.158 103 G CA 0.777 45.854 45.100 -0.039 0.000 0.771 103 G HN 0.417 nan 8.290 nan 0.000 0.545 104 R N -0.381 119.955 120.500 -0.273 0.000 2.081 104 R HA 0.011 4.350 4.340 -0.000 0.000 0.235 104 R C 2.594 178.817 176.300 -0.129 0.000 1.131 104 R CA 1.453 57.333 56.100 -0.367 0.000 0.960 104 R CB -0.268 29.703 30.300 -0.549 0.000 0.856 104 R HN 0.380 nan 8.270 nan 0.000 0.436 105 M N 0.188 119.704 119.600 -0.140 0.000 2.099 105 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 105 M C 2.259 178.483 176.300 -0.127 0.000 1.067 105 M CA 1.149 56.427 55.300 -0.037 0.000 1.124 105 M CB -0.332 32.306 32.600 0.063 0.000 1.353 105 M HN 0.207 nan 8.290 nan 0.000 0.410 106 L N 0.954 121.906 121.223 -0.452 0.000 1.989 106 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 106 L C 2.064 178.733 176.870 -0.336 0.000 1.071 106 L CA 1.924 56.267 54.840 -0.829 0.000 0.749 106 L CB -0.754 40.835 42.059 -0.784 0.000 0.890 106 L HN 0.255 nan 8.230 nan 0.000 0.431 107 L N -1.055 120.060 121.223 -0.180 0.000 2.131 107 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 107 L C 2.275 179.184 176.870 0.066 0.000 1.092 107 L CA 1.542 56.339 54.840 -0.073 0.000 0.759 107 L CB -0.995 40.966 42.059 -0.164 0.000 0.903 107 L HN 0.333 nan 8.230 nan 0.000 0.435 108 T N -1.254 113.362 114.554 0.102 0.000 2.812 108 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 108 T C 2.146 176.928 174.700 0.136 0.000 1.042 108 T CA 1.507 63.700 62.100 0.154 0.000 1.140 108 T CB -0.075 68.881 68.868 0.147 0.000 0.870 108 T HN 0.276 nan 8.240 nan 0.000 0.445 109 S N 1.353 117.116 115.700 0.106 0.000 2.370 109 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 109 S C 2.041 176.803 174.600 0.269 0.000 1.033 109 S CA 0.917 59.219 58.200 0.170 0.000 1.011 109 S CB -0.465 62.805 63.200 0.116 0.000 0.852 109 S HN 0.392 nan 8.310 nan 0.000 0.457 110 I N 1.140 121.808 120.570 0.164 0.000 2.179 110 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 110 I C 2.125 178.338 176.117 0.160 0.000 1.088 110 I CA 1.019 62.424 61.300 0.175 0.000 1.357 110 I CB -0.379 37.672 38.000 0.085 0.000 1.051 110 I HN 0.148 nan 8.210 nan 0.000 0.409 111 V N 0.658 120.660 119.914 0.148 0.000 2.594 111 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 111 V C 2.346 178.505 176.094 0.108 0.000 1.069 111 V CA 1.676 64.063 62.300 0.144 0.000 1.082 111 V CB -0.798 31.137 31.823 0.186 0.000 0.680 111 V HN 0.383 nan 8.190 nan 0.000 0.469 112 R N 0.349 120.920 120.500 0.118 0.000 2.200 112 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 112 R C 1.815 178.098 176.300 -0.028 0.000 1.033 112 R CA 0.734 56.871 56.100 0.063 0.000 1.000 112 R CB -0.280 30.089 30.300 0.116 0.000 0.906 112 R HN 0.512 nan 8.270 nan 0.000 0.462 113 G N 1.514 110.305 108.800 -0.016 0.000 3.392 113 G HA2 0.098 4.057 3.960 -0.000 0.000 0.247 113 G HA3 0.098 4.057 3.960 -0.000 0.000 0.247 113 G C -0.070 174.734 174.900 -0.160 0.000 1.161 113 G CA -0.377 44.515 45.100 -0.347 0.000 1.739 113 G HN 0.028 nan 8.290 nan 0.000 0.619 114 I N 1.335 121.867 120.570 -0.063 0.000 2.821 114 I HA 0.060 4.230 4.170 -0.000 0.000 0.294 114 I C -1.755 174.504 176.117 0.237 0.000 1.210 114 I CA -1.515 59.837 61.300 0.085 0.000 1.430 114 I CB 0.810 38.826 38.000 0.026 0.000 1.356 114 I HN 0.088 nan 8.210 nan 0.000 0.563 115 P HA -0.045 nan 4.420 nan 0.000 0.265 115 P C -0.384 177.159 177.300 0.405 0.000 1.193 115 P CA -0.109 63.147 63.100 0.260 0.000 0.765 115 P CB 0.259 32.077 31.700 0.196 0.000 0.823 116 F N 3.278 123.280 119.950 0.087 0.000 2.589 116 F HA 0.101 4.628 4.527 -0.000 0.000 0.352 116 F C 0.007 175.679 175.800 -0.213 0.000 1.168 116 F CA -0.077 57.709 58.000 -0.355 0.000 1.353 116 F CB 0.251 38.847 39.000 -0.674 0.000 1.116 116 F HN 0.350 nan 8.300 nan 0.000 0.608 117 W N 5.119 125.461 121.300 -1.597 0.000 1.664 117 W HA 0.375 5.035 4.660 -0.000 0.000 0.428 117 W C 0.776 176.614 176.519 -1.135 0.000 0.726 117 W CA -0.686 56.061 57.345 -0.996 0.000 1.774 117 W CB 0.431 29.508 29.460 -0.638 0.000 1.801 117 W HN 0.647 nan 8.180 nan 0.000 0.243 118 G N 0.143 108.580 108.800 -0.604 0.000 3.959 118 G HA2 0.273 4.233 3.960 -0.000 0.000 0.298 118 G HA3 0.273 4.233 3.960 -0.000 0.000 0.298 118 G C 1.129 175.987 174.900 -0.069 0.000 1.211 118 G CA 0.015 44.961 45.100 -0.257 0.000 1.001 118 G HN 0.489 nan 8.290 nan 0.000 0.561 119 G N -0.011 108.704 108.800 -0.141 0.000 2.777 119 G HA2 0.138 4.098 3.960 -0.000 0.000 0.211 119 G HA3 0.138 4.098 3.960 -0.000 0.000 0.211 119 G C 0.937 175.832 174.900 -0.009 0.000 1.149 119 G CA 0.550 45.596 45.100 -0.091 0.000 0.785 119 G HN 0.527 nan 8.290 nan 0.000 0.536 120 S N -0.129 115.576 115.700 0.008 0.000 2.592 120 S HA 0.349 4.818 4.470 -0.000 0.000 0.271 120 S C 1.640 176.279 174.600 0.065 0.000 1.326 120 S CA 0.485 58.710 58.200 0.041 0.000 1.024 120 S CB 1.186 64.415 63.200 0.048 0.000 0.921 120 S HN 0.268 nan 8.310 nan 0.000 0.527 121 T N 1.594 116.185 114.554 0.062 0.000 3.001 121 T HA 0.343 4.693 4.350 -0.000 0.000 0.251 121 T C 0.537 175.271 174.700 0.057 0.000 1.040 121 T CA -0.004 62.135 62.100 0.066 0.000 0.985 121 T CB -0.348 68.556 68.868 0.060 0.000 1.011 121 T HN 0.539 nan 8.240 nan 0.000 0.509 122 I N 4.671 125.272 120.570 0.053 0.000 2.282 122 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 122 I C 1.238 177.387 176.117 0.053 0.000 1.090 122 I CA -0.604 60.724 61.300 0.047 0.000 1.231 122 I CB 0.864 38.889 38.000 0.042 0.000 1.434 122 I HN 0.209 nan 8.210 nan 0.000 0.487 123 D N 2.578 123.011 120.400 0.055 0.000 2.332 123 D HA -0.265 4.375 4.640 -0.000 0.000 0.209 123 D C 1.399 177.733 176.300 0.057 0.000 0.988 123 D CA 1.407 55.443 54.000 0.061 0.000 0.912 123 D CB -0.046 40.786 40.800 0.054 0.000 0.899 123 D HN 0.442 nan 8.370 nan 0.000 0.477 124 T N -1.007 113.576 114.554 0.048 0.000 3.086 124 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 124 T C 0.194 174.922 174.700 0.046 0.000 1.074 124 T CA -0.210 61.916 62.100 0.043 0.000 0.988 124 T CB 0.083 68.972 68.868 0.034 0.000 0.988 124 T HN 0.156 nan 8.240 nan 0.000 0.530 125 E N 0.615 120.847 120.200 0.053 0.000 2.212 125 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 125 E C -1.644 174.997 176.600 0.068 0.000 0.902 125 E CA -0.818 55.618 56.400 0.060 0.000 0.779 125 E CB 1.585 31.321 29.700 0.060 0.000 1.172 125 E HN 0.060 nan 8.360 nan 0.000 0.409 126 L N 3.540 124.814 121.223 0.086 0.000 2.296 126 L HA 0.445 4.784 4.340 -0.000 0.000 0.286 126 L C -0.774 176.262 176.870 0.278 0.000 1.023 126 L CA 0.057 54.964 54.840 0.111 0.000 0.812 126 L CB 0.999 43.087 42.059 0.048 0.000 1.223 126 L HN 0.389 nan 8.230 nan 0.000 0.421 127 K N 2.955 123.509 120.400 0.256 0.000 2.498 127 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 127 K C -1.506 174.920 176.600 -0.290 0.000 0.933 127 K CA -0.703 55.674 56.287 0.150 0.000 0.806 127 K CB 2.428 34.942 32.500 0.023 0.000 1.301 127 K HN 0.355 nan 8.250 nan 0.000 0.432 128 V N 4.256 123.624 119.914 -0.911 0.000 3.185 128 V HA 0.294 4.413 4.120 -0.000 0.000 0.305 128 V C -0.113 175.646 176.094 -0.559 0.000 1.090 128 V CA -0.158 61.390 62.300 -1.254 0.000 1.107 128 V CB 0.866 31.875 31.823 -1.356 0.000 1.061 128 V HN 0.624 nan 8.190 nan 0.000 0.480 129 I N 4.021 124.324 120.570 -0.444 0.000 2.371 129 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 129 I C 0.450 176.465 176.117 -0.172 0.000 1.031 129 I CA -0.484 60.692 61.300 -0.206 0.000 1.180 129 I CB 1.253 39.179 38.000 -0.123 0.000 1.336 129 I HN 0.802 nan 8.210 nan 0.000 0.467 130 D N 1.720 122.031 120.400 -0.148 0.000 2.403 130 D HA -0.181 4.459 4.640 -0.000 0.000 0.227 130 D C 1.608 177.857 176.300 -0.084 0.000 0.995 130 D CA 0.788 54.713 54.000 -0.126 0.000 0.928 130 D CB -0.236 40.490 40.800 -0.122 0.000 0.887 130 D HN 0.570 nan 8.370 nan 0.000 0.529 131 T N -3.674 110.856 114.554 -0.041 0.000 3.148 131 T HA 0.013 4.362 4.350 -0.000 0.000 0.253 131 T C 0.971 175.744 174.700 0.121 0.000 1.134 131 T CA -0.171 61.920 62.100 -0.015 0.000 1.051 131 T CB -0.230 68.667 68.868 0.048 0.000 0.959 131 T HN 0.011 nan 8.240 nan 0.000 0.525 132 N N 0.565 119.306 118.700 0.068 0.000 2.238 132 N HA 0.250 4.990 4.740 -0.000 0.000 0.222 132 N C -0.428 175.120 175.510 0.064 0.000 1.133 132 N CA -0.163 52.951 53.050 0.107 0.000 0.854 132 N CB 0.230 38.756 38.487 0.065 0.000 1.041 132 N HN 0.460 nan 8.380 nan 0.000 0.510 133 C N 0.433 119.749 119.300 0.025 0.000 3.044 133 C HA 0.754 5.214 4.460 -0.000 0.000 0.315 133 C C 0.112 175.080 174.990 -0.037 0.000 1.320 133 C CA -1.150 57.862 59.018 -0.010 0.000 1.582 133 C CB 1.402 29.115 27.740 -0.044 0.000 2.039 133 C HN 0.275 nan 8.230 nan 0.000 0.466 134 I N -0.894 119.620 120.570 -0.094 0.000 2.865 134 I HA 0.554 4.724 4.170 -0.000 0.000 0.302 134 I C -1.187 174.835 176.117 -0.158 0.000 1.140 134 I CA -0.641 60.563 61.300 -0.161 0.000 1.021 134 I CB 1.739 39.557 38.000 -0.303 0.000 1.233 134 I HN 0.623 nan 8.210 nan 0.000 0.427 135 N N 2.685 121.286 118.700 -0.165 0.000 2.422 135 N HA 0.463 5.203 4.740 -0.000 0.000 0.266 135 N C -1.064 174.386 175.510 -0.100 0.000 1.007 135 N CA -0.612 52.376 53.050 -0.104 0.000 0.941 135 N CB 2.099 40.483 38.487 -0.171 0.000 1.115 135 N HN 0.349 nan 8.380 nan 0.000 0.492 136 V N 4.398 124.288 119.914 -0.040 0.000 2.364 136 V HA 0.249 4.369 4.120 -0.000 0.000 0.272 136 V C 0.396 176.520 176.094 0.049 0.000 1.036 136 V CA -0.596 61.681 62.300 -0.038 0.000 0.880 136 V CB 0.440 32.271 31.823 0.013 0.000 0.991 136 V HN 0.599 nan 8.190 nan 0.000 0.460 137 I N 5.548 126.148 120.570 0.049 0.000 2.471 137 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 137 I C 0.523 176.679 176.117 0.065 0.000 1.079 137 I CA -0.200 61.148 61.300 0.081 0.000 1.398 137 I CB 0.637 38.691 38.000 0.089 0.000 1.403 137 I HN 0.564 nan 8.210 nan 0.000 0.530 138 Q N 7.814 127.641 119.800 0.045 0.000 2.249 138 Q HA 0.257 4.597 4.340 -0.000 0.000 0.226 138 Q C -1.624 174.393 176.000 0.028 0.000 0.983 138 Q CA -1.941 53.879 55.803 0.027 0.000 0.930 138 Q CB 0.133 28.872 28.738 0.001 0.000 1.193 138 Q HN 0.320 nan 8.270 nan 0.000 0.508 139 P HA -0.137 nan 4.420 nan 0.000 0.220 139 P C 0.611 177.916 177.300 0.008 0.000 1.148 139 P CA 1.251 64.364 63.100 0.021 0.000 0.803 139 P CB 0.247 31.955 31.700 0.014 0.000 0.782 140 D N -1.439 118.959 120.400 -0.003 0.000 2.269 140 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 140 D C 1.517 177.808 176.300 -0.014 0.000 0.963 140 D CA 1.500 55.492 54.000 -0.013 0.000 0.864 140 D CB -0.675 40.110 40.800 -0.024 0.000 0.936 140 D HN 0.249 nan 8.370 nan 0.000 0.505 141 G N 0.057 108.852 108.800 -0.008 0.000 2.229 141 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.189 141 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.189 141 G C 0.307 175.202 174.900 -0.008 0.000 1.000 141 G CA 0.284 45.383 45.100 -0.002 0.000 0.663 141 G HN 0.756 nan 8.290 nan 0.000 0.493 142 S N 0.320 115.988 115.700 -0.052 0.000 2.592 142 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 142 S C 0.005 174.549 174.600 -0.094 0.000 1.326 142 S CA 0.007 58.117 58.200 -0.151 0.000 1.024 142 S CB 1.029 64.113 63.200 -0.193 0.000 0.921 142 S HN 1.489 nan 8.310 nan 0.000 0.527 143 Y N -0.498 119.790 120.300 -0.020 0.000 2.487 143 Y HA 0.772 5.322 4.550 -0.000 0.000 0.337 143 Y C -0.139 175.748 175.900 -0.022 0.000 1.076 143 Y CA -1.581 56.504 58.100 -0.026 0.000 1.115 143 Y CB 1.126 39.562 38.460 -0.040 0.000 1.235 143 Y HN 0.859 nan 8.280 nan 0.000 0.468 144 R N 1.765 122.388 120.500 0.205 0.000 2.532 144 R HA 0.503 4.843 4.340 -0.000 0.000 0.297 144 R C -1.280 175.107 176.300 0.146 0.000 0.984 144 R CA -0.580 55.599 56.100 0.133 0.000 0.884 144 R CB 1.614 31.950 30.300 0.059 0.000 1.182 144 R HN 0.931 nan 8.270 nan 0.000 0.442 145 S N 2.614 118.399 115.700 0.142 0.000 2.505 145 S HA 0.083 4.553 4.470 -0.000 0.000 0.276 145 S C -0.454 174.180 174.600 0.057 0.000 1.274 145 S CA -0.109 58.132 58.200 0.068 0.000 1.053 145 S CB 0.912 64.142 63.200 0.050 0.000 0.919 145 S HN 0.559 nan 8.310 nan 0.000 0.490 146 E N 2.410 122.629 120.200 0.031 0.000 2.248 146 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 146 E C -0.942 175.696 176.600 0.064 0.000 0.877 146 E CA -0.589 55.853 56.400 0.071 0.000 0.759 146 E CB 1.133 30.899 29.700 0.110 0.000 1.182 146 E HN 0.576 nan 8.360 nan 0.000 0.418 147 E N 3.495 123.762 120.200 0.112 0.000 2.343 147 E HA 0.424 4.774 4.350 -0.000 0.000 0.269 147 E C -0.403 176.289 176.600 0.153 0.000 1.047 147 E CA -0.403 56.069 56.400 0.121 0.000 0.874 147 E CB 1.210 31.014 29.700 0.173 0.000 1.033 147 E HN 0.392 nan 8.360 nan 0.000 0.409 148 L N -0.299 121.007 121.223 0.139 0.000 2.518 148 L HA 0.500 4.840 4.340 -0.000 0.000 0.257 148 L C -0.531 176.419 176.870 0.134 0.000 0.980 148 L CA -1.015 53.930 54.840 0.175 0.000 0.837 148 L CB 1.656 43.831 42.059 0.194 0.000 1.410 148 L HN 0.205 nan 8.230 nan 0.000 0.410 149 N N 0.960 119.742 118.700 0.137 0.000 2.415 149 N HA 0.322 5.061 4.740 -0.000 0.000 0.174 149 N C -0.398 175.161 175.510 0.081 0.000 1.048 149 N CA 0.542 53.660 53.050 0.113 0.000 0.895 149 N CB 0.610 39.166 38.487 0.115 0.000 1.036 149 N HN 0.575 nan 8.380 nan 0.000 0.449 150 L N -0.089 121.180 121.223 0.077 0.000 2.466 150 L HA 0.608 4.947 4.340 -0.000 0.000 0.258 150 L C -1.699 175.181 176.870 0.017 0.000 0.973 150 L CA -0.786 54.076 54.840 0.036 0.000 0.826 150 L CB 2.265 44.388 42.059 0.106 0.000 1.372 150 L HN -0.277 nan 8.230 nan 0.000 0.409 151 V N 5.135 124.991 119.914 -0.097 0.000 2.686 151 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 151 V C -0.830 175.317 176.094 0.089 0.000 1.065 151 V CA -0.525 61.743 62.300 -0.053 0.000 0.894 151 V CB 2.040 33.624 31.823 -0.397 0.000 1.004 151 V HN 0.526 nan 8.190 nan 0.000 0.424 152 I N 5.592 126.295 120.570 0.222 0.000 2.378 152 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 152 I C -0.204 176.123 176.117 0.350 0.000 0.992 152 I CA -0.344 61.137 61.300 0.303 0.000 1.154 152 I CB 1.473 39.703 38.000 0.383 0.000 1.315 152 I HN 0.558 nan 8.210 nan 0.000 0.448 153 I N 3.196 123.977 120.570 0.351 0.000 2.969 153 I HA 0.692 4.862 4.170 -0.000 0.000 0.307 153 I C 0.528 176.816 176.117 0.285 0.000 1.149 153 I CA -0.564 60.918 61.300 0.304 0.000 1.008 153 I CB 2.339 40.520 38.000 0.302 0.000 1.232 153 I HN 0.631 nan 8.210 nan 0.000 0.435 154 G N 4.430 113.288 108.800 0.096 0.000 2.699 154 G HA2 0.307 4.267 3.960 -0.000 0.000 0.246 154 G HA3 0.307 4.267 3.960 -0.000 0.000 0.246 154 G C -2.643 172.358 174.900 0.168 0.000 1.219 154 G CA -0.686 44.469 45.100 0.092 0.000 0.866 154 G HN 0.463 nan 8.290 nan 0.000 0.572 155 P HA 0.170 nan 4.420 nan 0.000 0.276 155 P C 0.209 177.581 177.300 0.120 0.000 1.261 155 P CA -0.299 62.937 63.100 0.225 0.000 0.800 155 P CB 1.652 33.543 31.700 0.318 0.000 1.066 156 S N -0.490 115.256 115.700 0.078 0.000 2.414 156 S HA 0.421 4.891 4.470 -0.000 0.000 0.267 156 S C 1.843 176.442 174.600 -0.002 0.000 1.165 156 S CA 0.279 58.487 58.200 0.014 0.000 1.028 156 S CB -0.480 62.722 63.200 0.003 0.000 1.154 156 S HN 0.452 nan 8.310 nan 0.000 0.472 157 A N 1.002 123.818 122.820 -0.007 0.000 1.896 157 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 157 A C 1.085 178.547 177.584 -0.203 0.000 1.206 157 A CA 2.249 54.290 52.037 0.006 0.000 0.647 157 A CB -1.141 17.927 19.000 0.113 0.000 0.828 157 A HN 0.771 nan 8.150 nan 0.000 0.455 158 D N -0.152 120.067 120.400 -0.302 0.000 2.402 158 D HA 0.291 4.931 4.640 -0.000 0.000 0.235 158 D C 1.081 177.188 176.300 -0.322 0.000 1.226 158 D CA -0.225 53.392 54.000 -0.638 0.000 0.918 158 D CB -0.168 40.387 40.800 -0.408 0.000 1.043 158 D HN 0.386 nan 8.370 nan 0.000 0.506 159 I N 3.389 123.755 120.570 -0.339 0.000 2.236 159 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 159 I C 1.958 177.978 176.117 -0.161 0.000 1.102 159 I CA 1.059 62.240 61.300 -0.198 0.000 1.365 159 I CB -0.223 37.552 38.000 -0.375 0.000 1.051 159 I HN 0.567 nan 8.210 nan 0.000 0.420 160 I N -1.164 119.242 120.570 -0.273 0.000 3.855 160 I HA 0.099 4.269 4.170 -0.000 0.000 0.327 160 I C 0.818 176.704 176.117 -0.384 0.000 1.359 160 I CA -0.198 60.874 61.300 -0.379 0.000 1.142 160 I CB -0.232 37.666 38.000 -0.169 0.000 1.041 160 I HN 0.071 nan 8.210 nan 0.000 0.403 161 Q N 2.313 122.034 119.800 -0.132 0.000 2.490 161 Q HA 0.298 4.638 4.340 -0.000 0.000 0.226 161 Q C -1.411 174.758 176.000 0.282 0.000 1.132 161 Q CA -0.302 55.502 55.803 0.002 0.000 0.928 161 Q CB 0.110 28.859 28.738 0.018 0.000 1.299 161 Q HN 0.260 nan 8.270 nan 0.000 0.528 162 F N 3.258 123.312 119.950 0.174 0.000 2.405 162 F HA 0.423 4.950 4.527 -0.000 0.000 0.355 162 F C 0.525 176.446 175.800 0.201 0.000 1.121 162 F CA -1.067 57.073 58.000 0.234 0.000 1.112 162 F CB 0.556 39.763 39.000 0.344 0.000 1.126 162 F HN 0.612 nan 8.300 nan 0.000 0.481 163 E N 0.951 121.374 120.200 0.373 0.000 2.459 163 E HA 0.588 4.938 4.350 -0.000 0.000 0.275 163 E C -1.821 174.895 176.600 0.195 0.000 0.987 163 E CA -0.994 55.548 56.400 0.236 0.000 0.828 163 E CB 2.062 31.851 29.700 0.149 0.000 1.428 163 E HN 0.427 nan 8.360 nan 0.000 0.457 164 C N 1.463 120.834 119.300 0.119 0.000 2.301 164 C HA 0.591 5.051 4.460 -0.000 0.000 0.323 164 C C -1.064 173.970 174.990 0.073 0.000 1.265 164 C CA -0.288 58.795 59.018 0.109 0.000 1.503 164 C CB -0.450 27.347 27.740 0.094 0.000 2.195 164 C HN 0.651 nan 8.230 nan 0.000 0.477 165 K N 4.087 124.542 120.400 0.092 0.000 2.435 165 K HA 0.831 5.151 4.320 -0.000 0.000 0.251 165 K C -0.917 175.691 176.600 0.012 0.000 0.954 165 K CA -0.412 55.888 56.287 0.021 0.000 0.820 165 K CB 1.803 34.275 32.500 -0.047 0.000 1.292 165 K HN 0.492 nan 8.250 nan 0.000 0.436 166 S N 0.416 116.083 115.700 -0.056 0.000 2.806 166 S HA 0.494 4.964 4.470 -0.000 0.000 0.315 166 S C -0.380 174.065 174.600 -0.258 0.000 1.127 166 S CA -0.709 57.466 58.200 -0.042 0.000 0.918 166 S CB 0.344 63.604 63.200 0.101 0.000 1.240 166 S HN 0.579 nan 8.310 nan 0.000 0.552 167 F N 1.698 121.694 119.950 0.078 0.000 2.695 167 F HA 0.388 4.915 4.527 -0.000 0.000 0.303 167 F C 1.587 177.426 175.800 0.065 0.000 1.091 167 F CA 0.426 58.445 58.000 0.033 0.000 1.300 167 F CB -0.413 38.592 39.000 0.009 0.000 1.071 167 F HN 0.885 nan 8.300 nan 0.000 0.578 168 G N 0.710 109.645 108.800 0.226 0.000 3.032 168 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.348 168 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.348 168 G C -0.582 174.467 174.900 0.248 0.000 1.541 168 G CA -0.254 44.967 45.100 0.203 0.000 1.020 168 G HN 0.507 nan 8.290 nan 0.000 0.562 169 H N 0.219 119.351 119.070 0.103 0.000 2.771 169 H HA 0.344 4.900 4.556 -0.000 0.000 0.367 169 H C 1.160 176.525 175.328 0.063 0.000 1.172 169 H CA -0.132 55.966 56.048 0.084 0.000 1.186 169 H CB 1.717 31.534 29.762 0.093 0.000 1.790 169 H HN 0.489 nan 8.280 nan 0.000 0.556 170 D N 1.547 121.566 120.400 -0.635 0.000 2.116 170 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 170 D C 1.707 177.908 176.300 -0.166 0.000 0.998 170 D CA 1.865 55.644 54.000 -0.368 0.000 0.836 170 D CB 0.373 40.917 40.800 -0.426 0.000 0.951 170 D HN 0.252 nan 8.370 nan 0.000 0.449 171 V N -0.886 118.974 119.914 -0.090 0.000 3.219 171 V HA 0.139 4.259 4.120 -0.000 0.000 0.240 171 V C 0.349 176.558 176.094 0.192 0.000 1.222 171 V CA -0.158 62.199 62.300 0.096 0.000 1.181 171 V CB 0.113 32.005 31.823 0.114 0.000 0.941 171 V HN 0.034 nan 8.190 nan 0.000 0.471 172 L N 2.143 123.610 121.223 0.406 0.000 2.439 172 L HA 0.307 4.647 4.340 -0.000 0.000 0.269 172 L C 0.357 177.319 176.870 0.153 0.000 1.179 172 L CA 0.535 55.493 54.840 0.196 0.000 0.828 172 L CB -0.093 42.004 42.059 0.065 0.000 1.106 172 L HN 0.263 nan 8.230 nan 0.000 0.467 173 N N 4.143 122.890 118.700 0.078 0.000 2.936 173 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 173 N C 1.032 176.605 175.510 0.104 0.000 1.149 173 N CA -0.185 52.930 53.050 0.108 0.000 0.914 173 N CB 1.001 39.557 38.487 0.115 0.000 1.179 173 N HN 0.536 nan 8.380 nan 0.000 0.502 174 L N 0.174 121.476 121.223 0.132 0.000 2.081 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 174 L C 2.372 179.365 176.870 0.206 0.000 1.080 174 L CA 1.464 56.410 54.840 0.177 0.000 0.754 174 L CB -0.802 41.385 42.059 0.214 0.000 0.893 174 L HN 0.421 nan 8.230 nan 0.000 0.433 175 T N -3.212 111.454 114.554 0.188 0.000 3.160 175 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 175 T C 1.442 176.268 174.700 0.209 0.000 1.147 175 T CA 0.315 62.530 62.100 0.191 0.000 1.064 175 T CB -0.022 68.940 68.868 0.157 0.000 0.949 175 T HN 0.387 nan 8.240 nan 0.000 0.526 176 R N 0.686 121.337 120.500 0.252 0.000 2.549 176 R HA 0.220 4.560 4.340 -0.000 0.000 0.399 176 R C 0.425 177.046 176.300 0.536 0.000 0.964 176 R CA 0.062 56.410 56.100 0.414 0.000 1.173 176 R CB 0.261 30.773 30.300 0.354 0.000 1.535 176 R HN 0.394 nan 8.270 nan 0.000 0.551 177 N N -0.403 118.482 118.700 0.309 0.000 2.197 177 N HA 0.088 4.828 4.740 -0.000 0.000 0.228 177 N C 0.993 176.598 175.510 0.159 0.000 1.212 177 N CA 0.514 53.652 53.050 0.146 0.000 0.883 177 N CB 1.136 39.523 38.487 -0.167 0.000 1.107 177 N HN 0.178 nan 8.380 nan 0.000 0.519 178 G N 0.201 109.214 108.800 0.355 0.000 2.253 178 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.251 178 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.251 178 G C 0.625 175.743 174.900 0.364 0.000 0.998 178 G CA 0.558 45.902 45.100 0.407 0.000 0.621 178 G HN 0.266 nan 8.290 nan 0.000 0.524 179 Y N 0.992 121.350 120.300 0.096 0.000 2.089 179 Y HA 0.321 4.871 4.550 -0.000 0.000 0.282 179 Y C 2.285 178.313 175.900 0.214 0.000 1.139 179 Y CA 1.890 60.076 58.100 0.144 0.000 1.123 179 Y CB -0.903 37.658 38.460 0.169 0.000 0.980 179 Y HN 1.540 nan 8.280 nan 0.000 0.493 180 G N -0.784 108.239 108.800 0.372 0.000 2.663 180 G HA2 0.198 4.158 3.960 -0.000 0.000 0.686 180 G HA3 0.198 4.158 3.960 -0.000 0.000 0.686 180 G C -0.664 174.381 174.900 0.240 0.000 1.288 180 G CA -0.403 44.851 45.100 0.256 0.000 0.836 180 G HN 0.864 nan 8.290 nan 0.000 0.584 181 S N -1.479 114.343 115.700 0.203 0.000 2.565 181 S HA 0.784 5.254 4.470 -0.000 0.000 0.269 181 S C -0.246 174.472 174.600 0.198 0.000 1.153 181 S CA 0.111 58.433 58.200 0.204 0.000 0.835 181 S CB 1.581 64.911 63.200 0.217 0.000 1.122 181 S HN 1.674 nan 8.310 nan 0.000 0.462 182 T N 3.225 117.911 114.554 0.219 0.000 2.934 182 T HA 0.225 4.575 4.350 -0.000 0.000 0.306 182 T C -0.390 174.453 174.700 0.238 0.000 1.042 182 T CA 0.066 62.287 62.100 0.201 0.000 1.145 182 T CB 0.034 69.043 68.868 0.235 0.000 0.982 182 T HN 0.495 nan 8.240 nan 0.000 0.544 183 Q N 1.974 121.847 119.800 0.122 0.000 2.282 183 Q HA 0.356 4.696 4.340 -0.000 0.000 0.260 183 Q C -1.190 174.833 176.000 0.038 0.000 0.964 183 Q CA -0.463 55.431 55.803 0.151 0.000 0.880 183 Q CB 1.607 30.416 28.738 0.119 0.000 1.286 183 Q HN 0.648 nan 8.270 nan 0.000 0.445 184 Y N 1.744 122.080 120.300 0.060 0.000 2.345 184 Y HA 0.424 4.974 4.550 -0.000 0.000 0.331 184 Y C 0.190 176.146 175.900 0.094 0.000 0.959 184 Y CA -0.539 57.609 58.100 0.080 0.000 1.204 184 Y CB 0.998 39.475 38.460 0.028 0.000 1.135 184 Y HN 0.414 nan 8.280 nan 0.000 0.477 185 I N 4.857 125.556 120.570 0.215 0.000 2.291 185 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 185 I C 0.104 176.370 176.117 0.249 0.000 1.050 185 I CA -0.582 60.839 61.300 0.202 0.000 1.245 185 I CB 0.559 38.637 38.000 0.130 0.000 1.405 185 I HN 0.436 nan 8.210 nan 0.000 0.478 186 R N 5.910 126.562 120.500 0.253 0.000 2.351 186 R HA 0.412 4.752 4.340 -0.000 0.000 0.318 186 R C -0.936 175.505 176.300 0.234 0.000 1.055 186 R CA 0.146 56.403 56.100 0.262 0.000 0.968 186 R CB 0.492 30.947 30.300 0.259 0.000 0.974 186 R HN 0.454 nan 8.270 nan 0.000 0.439 187 F N 0.782 120.682 119.950 -0.083 0.000 2.668 187 F HA 0.432 4.959 4.527 -0.000 0.000 0.309 187 F C -1.369 174.251 175.800 -0.300 0.000 1.117 187 F CA -0.671 56.956 58.000 -0.621 0.000 0.951 187 F CB 2.151 40.907 39.000 -0.406 0.000 1.323 187 F HN 0.345 nan 8.300 nan 0.000 0.451 188 S N 3.838 118.463 115.700 -1.792 0.000 2.548 188 S HA 0.589 5.059 4.470 -0.000 0.000 0.276 188 S C -2.714 171.149 174.600 -1.228 0.000 1.129 188 S CA -1.266 56.444 58.200 -0.816 0.000 0.931 188 S CB 2.328 65.614 63.200 0.144 0.000 1.068 188 S HN 0.515 nan 8.310 nan 0.000 0.480 189 P HA 0.281 nan 4.420 nan 0.000 0.261 189 P C -0.138 177.024 177.300 -0.231 0.000 1.268 189 P CA 0.095 62.961 63.100 -0.390 0.000 0.833 189 P CB 0.235 31.769 31.700 -0.277 0.000 1.231 190 D N -0.423 119.863 120.400 -0.190 0.000 2.339 190 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 190 D C 0.268 176.095 176.300 -0.789 0.000 1.050 190 D CA 0.622 54.372 54.000 -0.416 0.000 0.856 190 D CB 0.066 40.605 40.800 -0.434 0.000 0.922 190 D HN 0.245 nan 8.370 nan 0.000 0.518 191 F N -0.711 119.161 119.950 -0.131 0.000 2.613 191 F HA 0.457 4.984 4.527 -0.000 0.000 0.314 191 F C 0.393 176.119 175.800 -0.124 0.000 1.075 191 F CA -0.918 56.979 58.000 -0.171 0.000 0.945 191 F CB 2.366 41.186 39.000 -0.299 0.000 1.310 191 F HN -0.446 nan 8.300 nan 0.000 0.467 192 T N 0.522 115.074 114.554 -0.003 0.000 2.821 192 T HA 0.695 5.045 4.350 -0.000 0.000 0.306 192 T C -1.859 172.726 174.700 -0.193 0.000 1.313 192 T CA -0.585 61.520 62.100 0.008 0.000 1.012 192 T CB 0.836 69.839 68.868 0.226 0.000 1.298 192 T HN 0.291 nan 8.240 nan 0.000 0.502 193 F N 0.660 120.762 119.950 0.253 0.000 2.492 193 F HA 0.705 5.232 4.527 -0.000 0.000 0.327 193 F C 1.076 177.036 175.800 0.267 0.000 1.079 193 F CA -0.696 57.453 58.000 0.248 0.000 0.967 193 F CB 1.783 40.873 39.000 0.151 0.000 1.169 193 F HN 0.702 nan 8.300 nan 0.000 0.472 194 G N 1.280 110.393 108.800 0.521 0.000 2.371 194 G HA2 0.594 4.553 3.960 -0.000 0.000 0.326 194 G HA3 0.594 4.553 3.960 -0.000 0.000 0.326 194 G C -1.436 173.653 174.900 0.316 0.000 1.127 194 G CA -0.444 44.850 45.100 0.324 0.000 0.885 194 G HN 0.537 nan 8.290 nan 0.000 0.477 195 F N -0.676 119.334 119.950 0.100 0.000 2.679 195 F HA 0.837 5.364 4.527 -0.000 0.000 0.341 195 F C -0.407 175.449 175.800 0.094 0.000 1.095 195 F CA -1.884 56.163 58.000 0.079 0.000 1.004 195 F CB 1.698 40.742 39.000 0.073 0.000 1.388 195 F HN 0.431 nan 8.300 nan 0.000 0.505 196 E N 0.600 120.908 120.200 0.181 0.000 2.187 196 E HA 0.135 4.485 4.350 -0.000 0.000 0.268 196 E C -1.049 175.661 176.600 0.183 0.000 0.896 196 E CA -0.798 55.644 56.400 0.070 0.000 0.766 196 E CB 1.362 31.098 29.700 0.059 0.000 1.142 196 E HN 0.737 nan 8.360 nan 0.000 0.408 197 E N 3.540 123.845 120.200 0.174 0.000 2.672 197 E HA -0.079 4.270 4.350 -0.000 0.000 0.234 197 E C -0.790 175.900 176.600 0.150 0.000 1.162 197 E CA -0.086 56.438 56.400 0.207 0.000 0.952 197 E CB 0.035 29.916 29.700 0.301 0.000 0.987 197 E HN 0.396 nan 8.360 nan 0.000 0.507 198 S N 5.179 120.969 115.700 0.151 0.000 2.519 198 S HA 0.061 4.531 4.470 -0.000 0.000 0.320 198 S C 0.172 174.818 174.600 0.077 0.000 1.179 198 S CA -0.795 57.467 58.200 0.103 0.000 1.173 198 S CB 0.350 63.607 63.200 0.095 0.000 1.224 198 S HN 0.499 nan 8.310 nan 0.000 0.542 199 L N 3.739 125.003 121.223 0.069 0.000 2.515 199 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 199 L C 0.260 177.154 176.870 0.041 0.000 1.131 199 L CA 0.832 55.706 54.840 0.056 0.000 0.905 199 L CB -0.445 41.645 42.059 0.053 0.000 1.246 199 L HN 0.683 nan 8.230 nan 0.000 0.463 200 E N 2.507 122.729 120.200 0.036 0.000 2.244 200 E HA 0.223 4.573 4.350 -0.000 0.000 0.266 200 E C 0.929 177.542 176.600 0.022 0.000 0.914 200 E CA -0.859 55.556 56.400 0.024 0.000 0.794 200 E CB 2.017 31.727 29.700 0.017 0.000 1.210 200 E HN 0.253 nan 8.360 nan 0.000 0.414 201 V N 1.923 121.847 119.914 0.016 0.000 2.311 201 V HA -0.347 3.773 4.120 -0.000 0.000 0.259 201 V C 1.624 177.727 176.094 0.015 0.000 1.086 201 V CA 2.580 64.888 62.300 0.014 0.000 1.078 201 V CB -0.571 31.257 31.823 0.008 0.000 0.668 201 V HN 0.798 nan 8.190 nan 0.000 0.452 202 D N -0.478 119.930 120.400 0.013 0.000 2.339 202 D HA -0.019 4.621 4.640 -0.000 0.000 0.217 202 D C 1.009 177.322 176.300 0.022 0.000 1.050 202 D CA 0.722 54.730 54.000 0.014 0.000 0.856 202 D CB -0.363 40.441 40.800 0.008 0.000 0.922 202 D HN 0.604 nan 8.370 nan 0.000 0.518 203 T N -0.929 113.642 114.554 0.029 0.000 2.907 203 T HA 0.071 4.421 4.350 -0.000 0.000 0.298 203 T C 0.242 174.970 174.700 0.047 0.000 1.017 203 T CA -0.862 61.263 62.100 0.041 0.000 1.118 203 T CB 0.977 69.873 68.868 0.046 0.000 0.948 203 T HN 0.093 nan 8.240 nan 0.000 0.531 204 N N 4.128 122.863 118.700 0.059 0.000 2.365 204 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 204 N C -0.974 174.574 175.510 0.063 0.000 1.288 204 N CA -1.377 51.708 53.050 0.058 0.000 0.869 204 N CB 0.741 39.273 38.487 0.075 0.000 1.071 204 N HN 0.529 nan 8.380 nan 0.000 0.480 205 P HA -0.114 nan 4.420 nan 0.000 0.221 205 P C 0.940 178.274 177.300 0.057 0.000 1.155 205 P CA 0.727 63.857 63.100 0.049 0.000 0.812 205 P CB 0.194 31.914 31.700 0.034 0.000 0.801 206 L N 0.700 121.954 121.223 0.051 0.000 2.974 206 L HA 0.141 4.480 4.340 -0.000 0.000 0.250 206 L C 0.024 176.943 176.870 0.082 0.000 1.376 206 L CA -0.141 54.729 54.840 0.050 0.000 1.170 206 L CB -0.919 41.157 42.059 0.029 0.000 1.577 206 L HN -0.076 nan 8.230 nan 0.000 0.429 207 L N 0.480 121.775 121.223 0.120 0.000 2.262 207 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 207 L C 1.645 178.651 176.870 0.227 0.000 1.035 207 L CA -0.302 54.666 54.840 0.214 0.000 0.820 207 L CB 1.195 43.409 42.059 0.257 0.000 1.204 207 L HN 0.402 nan 8.230 nan 0.000 0.424 208 G N 4.013 112.941 108.800 0.214 0.000 3.903 208 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 208 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 208 G C 0.358 175.260 174.900 0.003 0.000 0.882 208 G CA 0.913 46.071 45.100 0.097 0.000 0.749 208 G HN 1.042 nan 8.290 nan 0.000 1.415 209 A N -3.943 118.801 122.820 -0.127 0.000 2.517 209 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 209 A C 0.788 178.171 177.584 -0.334 0.000 0.983 209 A CA 0.686 52.627 52.037 -0.160 0.000 0.634 209 A CB -0.179 18.762 19.000 -0.099 0.000 1.341 209 A HN 2.771 nan 8.150 nan 0.000 0.438 210 G N 0.427 109.081 108.800 -0.243 0.000 2.692 210 G HA2 0.093 4.053 3.960 -0.000 0.000 0.248 210 G HA3 0.093 4.053 3.960 -0.000 0.000 0.248 210 G C -0.062 174.583 174.900 -0.426 0.000 1.340 210 G CA 0.521 45.457 45.100 -0.273 0.000 0.896 210 G HN 2.013 nan 8.290 nan 0.000 0.570 211 K N -0.994 119.180 120.400 -0.376 0.000 2.098 211 K HA 0.702 5.022 4.320 -0.000 0.000 0.257 211 K C -0.499 175.647 176.600 -0.756 0.000 0.999 211 K CA -0.656 55.371 56.287 -0.434 0.000 0.924 211 K CB 0.980 33.359 32.500 -0.202 0.000 1.028 211 K HN 0.274 nan 8.250 nan 0.000 0.466 212 F N 0.102 119.610 119.950 -0.736 0.000 2.457 212 F HA 0.531 5.058 4.527 -0.000 0.000 0.330 212 F C 0.279 175.560 175.800 -0.866 0.000 1.069 212 F CA -0.829 56.663 58.000 -0.846 0.000 1.009 212 F CB 1.636 40.072 39.000 -0.940 0.000 1.276 212 F HN 0.666 nan 8.300 nan 0.000 0.492 213 A N 0.403 122.914 122.820 -0.515 0.000 2.340 213 A HA 0.638 4.958 4.320 -0.000 0.000 0.331 213 A C -0.545 177.164 177.584 0.208 0.000 1.140 213 A CA -0.584 51.212 52.037 -0.401 0.000 0.801 213 A CB 0.581 18.948 19.000 -1.055 0.000 1.234 213 A HN 0.653 nan 8.150 nan 0.000 0.469 214 T N 1.620 116.410 114.554 0.394 0.000 2.919 214 T HA 0.145 4.495 4.350 -0.000 0.000 0.302 214 T C 0.009 174.940 174.700 0.385 0.000 1.031 214 T CA 0.287 62.632 62.100 0.409 0.000 1.127 214 T CB 0.335 69.422 68.868 0.366 0.000 0.952 214 T HN 0.647 nan 8.240 nan 0.000 0.540 215 D N 4.190 124.799 120.400 0.349 0.000 2.371 215 D HA 0.063 4.703 4.640 -0.000 0.000 0.256 215 D C -1.002 175.470 176.300 0.287 0.000 1.193 215 D CA -2.122 52.104 54.000 0.376 0.000 0.881 215 D CB 1.337 42.275 40.800 0.229 0.000 1.143 215 D HN 0.182 nan 8.370 nan 0.000 0.473 216 P HA -0.209 nan 4.420 nan 0.000 0.218 216 P C 0.997 178.383 177.300 0.143 0.000 1.146 216 P CA 1.068 64.328 63.100 0.267 0.000 0.813 216 P CB 0.185 31.988 31.700 0.171 0.000 0.778 217 A N -0.154 122.671 122.820 0.008 0.000 1.972 217 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 217 A C 2.460 180.019 177.584 -0.041 0.000 1.169 217 A CA 1.592 53.549 52.037 -0.133 0.000 0.635 217 A CB -1.504 17.252 19.000 -0.408 0.000 0.810 217 A HN 0.103 nan 8.150 nan 0.000 0.446 218 V N -0.349 119.616 119.914 0.084 0.000 2.358 218 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 218 V C 2.733 178.869 176.094 0.070 0.000 1.047 218 V CA 2.402 64.792 62.300 0.150 0.000 1.035 218 V CB -1.261 30.681 31.823 0.198 0.000 0.658 218 V HN 0.601 nan 8.190 nan 0.000 0.452 219 T N 0.637 115.276 114.554 0.140 0.000 2.720 219 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 219 T C 1.896 176.598 174.700 0.004 0.000 1.037 219 T CA 1.881 64.107 62.100 0.210 0.000 1.144 219 T CB -0.364 68.809 68.868 0.509 0.000 0.864 219 T HN 0.275 nan 8.240 nan 0.000 0.444 220 L N 1.361 122.395 121.223 -0.315 0.000 2.027 220 L HA 0.106 4.446 4.340 -0.000 0.000 0.206 220 L C 2.666 179.224 176.870 -0.520 0.000 1.074 220 L CA 1.828 56.219 54.840 -0.748 0.000 0.745 220 L CB -1.107 40.350 42.059 -1.003 0.000 0.898 220 L HN 0.232 nan 8.230 nan 0.000 0.433 221 A N -1.195 121.338 122.820 -0.478 0.000 1.892 221 A HA -0.357 3.963 4.320 -0.000 0.000 0.218 221 A C 2.281 179.590 177.584 -0.458 0.000 1.188 221 A CA 2.036 53.674 52.037 -0.665 0.000 0.631 221 A CB -1.213 17.190 19.000 -0.994 0.000 0.822 221 A HN 0.742 nan 8.150 nan 0.000 0.447 222 H N -0.237 118.640 119.070 -0.322 0.000 2.353 222 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 222 H C 1.950 177.130 175.328 -0.248 0.000 1.103 222 H CA 2.178 58.094 56.048 -0.221 0.000 1.293 222 H CB 0.102 29.840 29.762 -0.041 0.000 1.372 222 H HN 0.436 nan 8.280 nan 0.000 0.501 223 E N 0.409 120.576 120.200 -0.055 0.000 2.072 223 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 223 E C 2.623 179.138 176.600 -0.141 0.000 0.982 223 E CA 0.789 57.192 56.400 0.005 0.000 0.803 223 E CB -0.324 29.400 29.700 0.039 0.000 0.755 223 E HN 0.546 nan 8.360 nan 0.000 0.453 224 L N 0.609 121.666 121.223 -0.277 0.000 2.187 224 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 224 L C 2.457 179.149 176.870 -0.295 0.000 1.100 224 L CA 0.754 55.428 54.840 -0.276 0.000 0.765 224 L CB -0.397 41.431 42.059 -0.386 0.000 0.904 224 L HN 0.088 nan 8.230 nan 0.000 0.437 225 I N -1.279 119.050 120.570 -0.401 0.000 2.252 225 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 225 I C 2.634 178.347 176.117 -0.674 0.000 1.102 225 I CA 0.880 61.869 61.300 -0.518 0.000 1.385 225 I CB -0.440 37.251 38.000 -0.514 0.000 1.064 225 I HN 0.304 nan 8.210 nan 0.000 0.414 226 H N 0.758 119.583 119.070 -0.408 0.000 2.353 226 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 226 H C 2.356 177.597 175.328 -0.145 0.000 1.090 226 H CA 1.575 57.481 56.048 -0.236 0.000 1.327 226 H CB -0.343 29.367 29.762 -0.086 0.000 1.383 226 H HN 0.333 nan 8.280 nan 0.000 0.508 227 A N 1.394 124.224 122.820 0.015 0.000 1.978 227 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 227 A C 2.406 180.026 177.584 0.059 0.000 1.170 227 A CA 1.903 53.967 52.037 0.045 0.000 0.636 227 A CB -0.390 18.625 19.000 0.024 0.000 0.810 227 A HN 0.734 nan 8.150 nan 0.000 0.448 228 E N -0.594 119.584 120.200 -0.036 0.000 2.047 228 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 228 E C 1.740 178.472 176.600 0.220 0.000 0.987 228 E CA 1.313 57.758 56.400 0.075 0.000 0.799 228 E CB -0.831 28.833 29.700 -0.061 0.000 0.752 228 E HN 0.806 nan 8.360 nan 0.000 0.449 229 H N 0.841 119.981 119.070 0.116 0.000 2.290 229 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 229 H C 2.430 177.849 175.328 0.152 0.000 1.087 229 H CA 1.567 57.667 56.048 0.087 0.000 1.291 229 H CB -0.025 29.757 29.762 0.033 0.000 1.369 229 H HN 0.073 nan 8.280 nan 0.000 0.492 230 R N 0.486 121.150 120.500 0.274 0.000 2.081 230 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 230 R C 2.448 178.886 176.300 0.229 0.000 1.131 230 R CA 1.000 57.232 56.100 0.220 0.000 0.960 230 R CB -0.249 30.156 30.300 0.175 0.000 0.856 230 R HN 0.273 nan 8.270 nan 0.000 0.436 231 L N -0.718 120.646 121.223 0.236 0.000 2.083 231 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 231 L C 1.450 178.388 176.870 0.113 0.000 1.083 231 L CA 1.212 56.158 54.840 0.177 0.000 0.752 231 L CB -0.147 42.015 42.059 0.172 0.000 0.899 231 L HN 0.225 nan 8.230 nan 0.000 0.433 232 Y N -0.204 120.213 120.300 0.194 0.000 2.490 232 Y HA 0.180 4.730 4.550 -0.000 0.000 0.281 232 Y C 1.708 177.806 175.900 0.330 0.000 1.174 232 Y CA 0.277 58.534 58.100 0.261 0.000 1.295 232 Y CB -0.242 38.390 38.460 0.286 0.000 1.062 232 Y HN 0.229 nan 8.280 nan 0.000 0.522 233 G N 1.829 110.832 108.800 0.337 0.000 2.283 233 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 233 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 233 G C 0.642 175.635 174.900 0.154 0.000 1.029 233 G CA 0.852 46.122 45.100 0.284 0.000 0.840 233 G HN 0.683 nan 8.290 nan 0.000 0.505 234 I N -3.103 117.458 120.570 -0.016 0.000 3.856 234 I HA 0.751 4.921 4.170 -0.000 0.000 0.330 234 I C 0.963 176.815 176.117 -0.441 0.000 1.546 234 I CA -0.244 60.644 61.300 -0.687 0.000 1.132 234 I CB 0.429 38.197 38.000 -0.387 0.000 1.157 234 I HN 0.297 nan 8.210 nan 0.000 0.440 235 A N 1.969 124.738 122.820 -0.085 0.000 2.440 235 A HA 0.518 4.838 4.320 -0.000 0.000 0.251 235 A C 0.208 177.791 177.584 -0.002 0.000 1.089 235 A CA -0.239 51.796 52.037 -0.004 0.000 0.779 235 A CB 0.135 19.202 19.000 0.111 0.000 1.022 235 A HN 0.481 nan 8.150 nan 0.000 0.492 236 I N 2.659 123.169 120.570 -0.101 0.000 2.556 236 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 236 I C 0.907 176.992 176.117 -0.054 0.000 1.114 236 I CA -0.363 60.831 61.300 -0.177 0.000 1.418 236 I CB 0.238 38.056 38.000 -0.304 0.000 1.394 236 I HN 0.671 nan 8.210 nan 0.000 0.552 237 N N 9.290 127.972 118.700 -0.031 0.000 2.217 237 N HA -0.059 4.681 4.740 -0.000 0.000 0.268 237 N C -1.323 174.173 175.510 -0.023 0.000 1.290 237 N CA -0.747 52.302 53.050 -0.002 0.000 0.831 237 N CB 0.978 39.463 38.487 -0.004 0.000 1.057 237 N HN 0.396 nan 8.380 nan 0.000 0.481 238 P HA -0.149 nan 4.420 nan 0.000 0.228 238 P C 0.571 177.846 177.300 -0.041 0.000 1.151 238 P CA 1.063 64.152 63.100 -0.018 0.000 0.770 238 P CB 0.194 31.889 31.700 -0.007 0.000 0.786 239 N N -0.170 118.499 118.700 -0.050 0.000 2.300 239 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 239 N C 0.883 176.309 175.510 -0.140 0.000 1.016 239 N CA 0.460 53.467 53.050 -0.072 0.000 0.876 239 N CB -0.697 37.759 38.487 -0.052 0.000 0.979 239 N HN -0.151 nan 8.380 nan 0.000 0.432 240 R N 1.313 121.701 120.500 -0.186 0.000 2.404 240 R HA 0.172 4.512 4.340 -0.000 0.000 0.315 240 R C -0.055 175.876 176.300 -0.616 0.000 1.032 240 R CA -0.040 55.804 56.100 -0.427 0.000 0.992 240 R CB 0.085 30.173 30.300 -0.354 0.000 0.959 240 R HN 0.300 nan 8.270 nan 0.000 0.428 241 V N 0.112 119.656 119.914 -0.617 0.000 3.156 241 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 241 V C -0.989 175.053 176.094 -0.086 0.000 1.234 241 V CA -1.205 60.915 62.300 -0.300 0.000 1.065 241 V CB 2.365 34.133 31.823 -0.092 0.000 1.088 241 V HN 0.477 nan 8.190 nan 0.000 0.451 242 F N 0.702 120.695 119.950 0.071 0.000 2.529 242 F HA 0.764 5.291 4.527 -0.000 0.000 0.320 242 F C -0.127 175.667 175.800 -0.009 0.000 1.118 242 F CA -0.825 57.261 58.000 0.143 0.000 0.915 242 F CB 2.128 41.232 39.000 0.173 0.000 1.161 242 F HN 0.489 nan 8.300 nan 0.000 0.445 243 K N 5.732 125.951 120.400 -0.303 0.000 2.150 243 K HA 0.309 4.629 4.320 -0.000 0.000 0.261 243 K C -0.748 175.815 176.600 -0.061 0.000 1.127 243 K CA -0.336 55.859 56.287 -0.152 0.000 0.989 243 K CB 0.303 32.689 32.500 -0.191 0.000 1.475 243 K HN 0.446 nan 8.250 nan 0.000 0.391 244 V N 0.446 120.459 119.914 0.166 0.000 2.585 244 V HA 0.070 4.189 4.120 -0.000 0.000 0.296 244 V C 0.340 176.501 176.094 0.112 0.000 1.035 244 V CA -0.632 61.793 62.300 0.209 0.000 1.084 244 V CB 0.750 32.600 31.823 0.044 0.000 0.953 244 V HN 0.752 nan 8.190 nan 0.000 0.483 245 N N 3.366 122.156 118.700 0.150 0.000 2.442 245 N HA 0.275 5.015 4.740 -0.000 0.000 0.265 245 N C -0.167 175.396 175.510 0.088 0.000 1.138 245 N CA -0.025 53.085 53.050 0.101 0.000 0.956 245 N CB 0.809 39.367 38.487 0.119 0.000 1.067 245 N HN 1.030 nan 8.380 nan 0.000 0.474 254 G N 1.158 109.952 108.800 -0.010 0.000 2.733 254 G HA2 0.614 4.574 3.960 -0.000 0.000 0.289 254 G HA3 0.614 4.574 3.960 -0.000 0.000 0.289 254 G C -1.780 173.112 174.900 -0.015 0.000 1.473 254 G CA -0.408 44.686 45.100 -0.011 0.000 1.123 254 G HN 0.527 nan 8.290 nan 0.000 0.544 255 L N 1.915 123.134 121.223 -0.006 0.000 2.312 255 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 255 L C 0.040 176.912 176.870 0.004 0.000 1.070 255 L CA -0.686 54.148 54.840 -0.010 0.000 0.805 255 L CB 1.209 43.260 42.059 -0.015 0.000 1.174 255 L HN 0.508 nan 8.230 nan 0.000 0.434 256 E N 3.656 123.856 120.200 -0.000 0.000 2.231 256 E HA 0.465 4.815 4.350 -0.000 0.000 0.277 256 E C -1.277 175.352 176.600 0.049 0.000 0.999 256 E CA -0.690 55.721 56.400 0.017 0.000 0.827 256 E CB 2.543 32.238 29.700 -0.008 0.000 1.101 256 E HN 0.271 nan 8.360 nan 0.000 0.393 257 V N 2.060 122.029 119.914 0.092 0.000 2.623 257 V HA 0.126 4.246 4.120 -0.000 0.000 0.304 257 V C -0.084 176.094 176.094 0.141 0.000 1.054 257 V CA -0.929 61.443 62.300 0.121 0.000 0.882 257 V CB 1.914 33.806 31.823 0.115 0.000 1.002 257 V HN 0.813 nan 8.190 nan 0.000 0.424 258 S N 4.593 120.355 115.700 0.104 0.000 2.549 258 S HA 0.254 4.724 4.470 -0.000 0.000 0.283 258 S C 1.012 175.756 174.600 0.239 0.000 1.320 258 S CA -0.146 58.116 58.200 0.103 0.000 1.058 258 S CB 0.277 63.508 63.200 0.051 0.000 0.882 258 S HN 0.430 nan 8.310 nan 0.000 0.498 259 F N 1.897 121.878 119.950 0.050 0.000 2.120 259 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 259 F C 2.487 178.286 175.800 -0.002 0.000 1.095 259 F CA 1.691 59.727 58.000 0.059 0.000 1.249 259 F CB -1.505 37.564 39.000 0.115 0.000 0.995 259 F HN 0.774 nan 8.300 nan 0.000 0.480 260 E N 0.511 120.820 120.200 0.180 0.000 2.097 260 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 260 E C 2.044 178.724 176.600 0.134 0.000 1.000 260 E CA 1.706 58.166 56.400 0.100 0.000 0.804 260 E CB -0.161 29.595 29.700 0.093 0.000 0.740 260 E HN 0.203 nan 8.360 nan 0.000 0.454 261 E N 0.141 120.388 120.200 0.079 0.000 2.047 261 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 261 E C 2.352 178.866 176.600 -0.144 0.000 0.987 261 E CA 1.044 57.392 56.400 -0.086 0.000 0.799 261 E CB -0.424 29.000 29.700 -0.461 0.000 0.752 261 E HN 0.377 nan 8.360 nan 0.000 0.449 262 L N 0.556 121.734 121.223 -0.076 0.000 2.042 262 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 262 L C 2.832 179.751 176.870 0.082 0.000 1.076 262 L CA 1.435 56.292 54.840 0.029 0.000 0.749 262 L CB -0.490 41.607 42.059 0.063 0.000 0.893 262 L HN 0.086 nan 8.230 nan 0.000 0.432 263 R N 0.038 120.562 120.500 0.040 0.000 2.070 263 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 263 R C 2.224 178.544 176.300 0.032 0.000 1.137 263 R CA 2.175 58.280 56.100 0.007 0.000 0.945 263 R CB -0.499 29.764 30.300 -0.062 0.000 0.845 263 R HN 0.204 nan 8.270 nan 0.000 0.430 264 T N 0.709 115.284 114.554 0.035 0.000 2.720 264 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 264 T C 1.346 176.027 174.700 -0.031 0.000 1.037 264 T CA 1.612 63.670 62.100 -0.070 0.000 1.144 264 T CB -0.396 68.213 68.868 -0.432 0.000 0.864 264 T HN 0.324 nan 8.240 nan 0.000 0.444 265 F N 1.738 121.686 119.950 -0.003 0.000 2.293 265 F HA 0.213 4.740 4.527 -0.000 0.000 0.300 265 F C 1.550 177.394 175.800 0.073 0.000 1.086 265 F CA 0.795 58.862 58.000 0.111 0.000 1.375 265 F CB -0.667 38.428 39.000 0.159 0.000 1.045 265 F HN 0.381 nan 8.300 nan 0.000 0.516 266 G N 0.118 109.002 108.800 0.140 0.000 2.645 266 G HA2 0.155 4.115 3.960 -0.000 0.000 0.246 266 G HA3 0.155 4.115 3.960 -0.000 0.000 0.246 266 G C 0.684 175.684 174.900 0.168 0.000 1.322 266 G CA -0.029 45.105 45.100 0.057 0.000 0.898 266 G HN 1.580 nan 8.290 nan 0.000 0.573 267 G N -1.827 107.016 108.800 0.071 0.000 2.552 267 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.265 267 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.265 267 G C 0.954 175.932 174.900 0.130 0.000 1.234 267 G CA 1.522 46.699 45.100 0.128 0.000 0.944 267 G HN 2.337 nan 8.290 nan 0.000 0.568 268 H N 1.195 120.298 119.070 0.055 0.000 2.456 268 H HA -0.076 4.480 4.556 0.000 0.000 0.296 268 H C 2.164 177.403 175.328 -0.148 0.000 1.079 268 H CA 2.190 58.195 56.048 -0.071 0.000 1.322 268 H CB -0.080 29.635 29.762 -0.078 0.000 1.388 268 H HN 0.505 nan 8.280 nan 0.000 0.538 269 D N 0.822 121.228 120.400 0.010 0.000 2.144 269 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 269 D C 2.255 178.556 176.300 0.002 0.000 0.984 269 D CA 1.184 55.223 54.000 0.064 0.000 0.834 269 D CB -0.456 40.488 40.800 0.240 0.000 0.955 269 D HN 0.492 nan 8.370 nan 0.000 0.465 270 A N 0.958 123.777 122.820 -0.001 0.000 2.076 270 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 270 A C 1.854 179.345 177.584 -0.155 0.000 1.160 270 A CA 1.133 53.144 52.037 -0.044 0.000 0.653 270 A CB -0.218 18.770 19.000 -0.020 0.000 0.801 270 A HN -0.025 nan 8.150 nan 0.000 0.455 271 K N -0.828 119.397 120.400 -0.291 0.000 2.555 271 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 271 K C 0.700 177.041 176.600 -0.433 0.000 1.032 271 K CA 0.335 56.409 56.287 -0.355 0.000 1.004 271 K CB -0.500 31.748 32.500 -0.420 0.000 0.804 271 K HN 0.556 nan 8.250 nan 0.000 0.496 272 F N 0.621 120.322 119.950 -0.415 0.000 2.661 272 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 272 F C 1.010 176.533 175.800 -0.461 0.000 1.137 272 F CA 0.260 57.925 58.000 -0.558 0.000 1.454 272 F CB -0.083 38.452 39.000 -0.775 0.000 1.103 272 F HN -0.147 nan 8.300 nan 0.000 0.577 273 I N 1.791 122.190 120.570 -0.285 0.000 2.276 273 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 273 I C -0.110 175.909 176.117 -0.162 0.000 1.109 273 I CA -0.941 60.122 61.300 -0.395 0.000 1.229 273 I CB -0.368 37.435 38.000 -0.329 0.000 1.452 273 I HN 0.007 nan 8.210 nan 0.000 0.497 274 D N 3.619 123.969 120.400 -0.085 0.000 2.370 274 D HA -0.056 4.584 4.640 -0.000 0.000 0.235 274 D C 1.065 177.344 176.300 -0.035 0.000 1.228 274 D CA -0.093 53.888 54.000 -0.033 0.000 0.884 274 D CB 0.777 41.589 40.800 0.020 0.000 1.201 274 D HN 0.313 nan 8.370 nan 0.000 0.456 275 S N -0.094 115.590 115.700 -0.026 0.000 2.383 275 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 275 S C 1.756 176.337 174.600 -0.032 0.000 1.030 275 S CA 0.720 58.907 58.200 -0.022 0.000 1.002 275 S CB -0.325 62.864 63.200 -0.019 0.000 0.829 275 S HN 0.422 nan 8.310 nan 0.000 0.467 276 L N 1.216 122.416 121.223 -0.038 0.000 2.083 276 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 276 L C 2.539 179.337 176.870 -0.120 0.000 1.083 276 L CA 1.618 56.423 54.840 -0.059 0.000 0.752 276 L CB -0.935 41.101 42.059 -0.039 0.000 0.899 276 L HN 0.209 nan 8.230 nan 0.000 0.433 277 Q N -0.970 118.749 119.800 -0.135 0.000 2.083 277 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 277 Q C 2.228 177.994 176.000 -0.390 0.000 0.969 277 Q CA 1.090 56.697 55.803 -0.327 0.000 0.838 277 Q CB 0.007 28.662 28.738 -0.138 0.000 0.900 277 Q HN 0.277 nan 8.270 nan 0.000 0.436 278 E N 0.369 120.529 120.200 -0.067 0.000 2.033 278 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 278 E C 1.653 178.303 176.600 0.083 0.000 1.011 278 E CA 1.226 57.695 56.400 0.116 0.000 0.815 278 E CB -0.364 29.398 29.700 0.102 0.000 0.755 278 E HN 0.409 nan 8.360 nan 0.000 0.451 279 N N 0.899 119.596 118.700 -0.005 0.000 2.166 279 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 279 N C 1.824 177.307 175.510 -0.044 0.000 1.019 279 N CA 0.966 54.005 53.050 -0.018 0.000 0.856 279 N CB -0.345 38.119 38.487 -0.039 0.000 0.993 279 N HN 0.401 nan 8.380 nan 0.000 0.426 280 E N 0.054 120.169 120.200 -0.141 0.000 2.058 280 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 280 E C 1.322 177.881 176.600 -0.068 0.000 0.997 280 E CA 1.010 57.303 56.400 -0.178 0.000 0.801 280 E CB -0.059 29.432 29.700 -0.348 0.000 0.746 280 E HN 0.177 nan 8.360 nan 0.000 0.450 281 F N 0.827 120.829 119.950 0.086 0.000 2.146 281 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 281 F C 2.635 178.548 175.800 0.188 0.000 1.096 281 F CA 1.084 59.177 58.000 0.154 0.000 1.275 281 F CB -0.767 38.432 39.000 0.332 0.000 1.008 281 F HN -0.004 nan 8.300 nan 0.000 0.480 282 R N 0.341 120.996 120.500 0.259 0.000 2.081 282 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 282 R C 2.137 178.403 176.300 -0.057 0.000 1.131 282 R CA 1.036 57.086 56.100 -0.085 0.000 0.960 282 R CB -0.322 29.918 30.300 -0.101 0.000 0.856 282 R HN 0.222 nan 8.270 nan 0.000 0.436 283 L N -0.111 121.098 121.223 -0.022 0.000 2.141 283 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 283 L C 2.178 179.051 176.870 0.006 0.000 1.094 283 L CA 1.437 56.253 54.840 -0.041 0.000 0.763 283 L CB -1.009 41.031 42.059 -0.032 0.000 0.908 283 L HN 0.286 nan 8.230 nan 0.000 0.437 284 Y N 0.215 120.447 120.300 -0.114 0.000 2.114 284 Y HA -0.307 4.242 4.550 -0.000 0.000 0.284 284 Y C 2.587 178.358 175.900 -0.214 0.000 1.143 284 Y CA 1.885 59.859 58.100 -0.210 0.000 1.135 284 Y CB -0.483 37.764 38.460 -0.355 0.000 0.980 284 Y HN 0.066 nan 8.280 nan 0.000 0.499 285 Y N -1.706 118.708 120.300 0.191 0.000 2.439 285 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 285 Y C 2.251 178.034 175.900 -0.195 0.000 1.130 285 Y CA 1.029 59.188 58.100 0.098 0.000 1.254 285 Y CB -1.222 37.423 38.460 0.309 0.000 1.000 285 Y HN 0.328 nan 8.280 nan 0.000 0.554 286 Y N 1.268 121.271 120.300 -0.494 0.000 2.145 286 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 286 Y C 2.315 177.943 175.900 -0.453 0.000 1.145 286 Y CA 1.855 59.317 58.100 -1.063 0.000 1.148 286 Y CB -0.750 37.081 38.460 -1.049 0.000 0.981 286 Y HN 0.161 nan 8.280 nan 0.000 0.507 287 N N -0.062 118.438 118.700 -0.334 0.000 2.120 287 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 287 N C 1.744 177.090 175.510 -0.274 0.000 1.024 287 N CA 1.498 54.352 53.050 -0.327 0.000 0.852 287 N CB -0.077 38.258 38.487 -0.254 0.000 1.003 287 N HN 0.120 nan 8.380 nan 0.000 0.424 288 K N -0.165 120.114 120.400 -0.201 0.000 2.026 288 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 288 K C 1.806 178.433 176.600 0.044 0.000 1.048 288 K CA 0.891 57.140 56.287 -0.063 0.000 0.929 288 K CB -0.694 31.883 32.500 0.128 0.000 0.713 288 K HN 0.242 nan 8.250 nan 0.000 0.439 289 F N 2.015 121.846 119.950 -0.198 0.000 2.134 289 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 289 F C 2.214 177.802 175.800 -0.353 0.000 1.097 289 F CA 1.106 58.943 58.000 -0.273 0.000 1.264 289 F CB -0.425 38.536 39.000 -0.065 0.000 1.001 289 F HN 0.024 nan 8.300 nan 0.000 0.479 290 K N 0.004 120.281 120.400 -0.206 0.000 2.032 290 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 290 K C 1.692 178.182 176.600 -0.183 0.000 1.048 290 K CA 1.733 57.864 56.287 -0.259 0.000 0.927 290 K CB -0.464 31.809 32.500 -0.379 0.000 0.712 290 K HN 0.172 nan 8.250 nan 0.000 0.441 291 D N 0.664 120.961 120.400 -0.171 0.000 2.133 291 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 291 D C 1.987 178.195 176.300 -0.154 0.000 0.997 291 D CA 0.925 54.849 54.000 -0.127 0.000 0.840 291 D CB -0.388 40.349 40.800 -0.105 0.000 0.947 291 D HN -0.044 nan 8.370 nan 0.000 0.452 292 V N 1.407 121.146 119.914 -0.292 0.000 2.295 292 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 292 V C 2.559 178.457 176.094 -0.327 0.000 1.049 292 V CA 1.826 63.803 62.300 -0.538 0.000 1.024 292 V CB -0.874 30.302 31.823 -1.078 0.000 0.648 292 V HN 0.206 nan 8.190 nan 0.000 0.447 293 A N -0.432 122.254 122.820 -0.224 0.000 1.883 293 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 293 A C 2.583 180.193 177.584 0.045 0.000 1.186 293 A CA 2.408 54.423 52.037 -0.037 0.000 0.624 293 A CB -0.952 18.047 19.000 -0.002 0.000 0.822 293 A HN 0.510 nan 8.150 nan 0.000 0.444 294 S N -1.225 114.468 115.700 -0.011 0.000 2.383 294 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 294 S C 2.052 176.675 174.600 0.039 0.000 1.030 294 S CA 2.321 60.528 58.200 0.011 0.000 1.002 294 S CB -0.650 62.538 63.200 -0.019 0.000 0.829 294 S HN 0.601 nan 8.310 nan 0.000 0.467 295 T N 2.431 117.006 114.554 0.035 0.000 2.821 295 T HA 0.075 4.425 4.350 -0.000 0.000 0.267 295 T C 1.674 176.459 174.700 0.142 0.000 1.046 295 T CA 1.376 63.534 62.100 0.096 0.000 1.139 295 T CB -0.310 68.641 68.868 0.139 0.000 0.871 295 T HN 0.348 nan 8.240 nan 0.000 0.454 296 L N 1.064 122.391 121.223 0.174 0.000 2.056 296 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 296 L C 2.556 179.525 176.870 0.165 0.000 1.078 296 L CA 0.929 55.913 54.840 0.240 0.000 0.749 296 L CB -0.627 41.666 42.059 0.389 0.000 0.901 296 L HN 0.197 nan 8.230 nan 0.000 0.433 297 N N 0.748 119.524 118.700 0.128 0.000 2.120 297 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 297 N C 1.690 177.219 175.510 0.031 0.000 1.024 297 N CA 1.323 54.400 53.050 0.045 0.000 0.852 297 N CB -0.184 38.323 38.487 0.033 0.000 1.003 297 N HN 0.373 nan 8.380 nan 0.000 0.424 298 K N 0.604 121.032 120.400 0.048 0.000 2.365 298 K HA 0.138 4.458 4.320 -0.000 0.000 0.199 298 K C 0.528 177.153 176.600 0.043 0.000 1.045 298 K CA 0.126 56.437 56.287 0.039 0.000 0.962 298 K CB 0.128 32.655 32.500 0.044 0.000 0.759 298 K HN 0.090 nan 8.250 nan 0.000 0.469 299 A N 1.854 124.709 122.820 0.058 0.000 2.491 299 A HA 0.054 4.374 4.320 -0.000 0.000 0.261 299 A C 0.560 178.164 177.584 0.035 0.000 1.101 299 A CA 0.141 52.211 52.037 0.055 0.000 0.772 299 A CB 0.284 19.329 19.000 0.075 0.000 1.043 299 A HN 0.039 nan 8.150 nan 0.000 0.501 300 K N 0.810 121.228 120.400 0.030 0.000 2.440 300 K HA 0.158 4.478 4.320 -0.000 0.000 0.207 300 K C 0.017 176.630 176.600 0.021 0.000 1.112 300 K CA 0.851 57.150 56.287 0.020 0.000 1.036 300 K CB 0.500 33.010 32.500 0.016 0.000 0.935 300 K HN 0.869 nan 8.250 nan 0.000 0.564 301 S N -0.320 115.398 115.700 0.030 0.000 2.550 301 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 301 S C -0.946 173.681 174.600 0.045 0.000 1.145 301 S CA -0.898 57.322 58.200 0.033 0.000 0.852 301 S CB 1.948 65.169 63.200 0.035 0.000 1.119 301 S HN 0.105 nan 8.310 nan 0.000 0.465 302 I N 1.454 122.054 120.570 0.050 0.000 2.785 302 I HA 0.625 4.795 4.170 -0.000 0.000 0.302 302 I C -1.756 174.437 176.117 0.125 0.000 1.069 302 I CA -1.511 59.839 61.300 0.082 0.000 1.045 302 I CB 1.562 39.568 38.000 0.009 0.000 1.236 302 I HN 0.684 nan 8.210 nan 0.000 0.429 303 I N 5.609 126.309 120.570 0.216 0.000 2.406 303 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 303 I C 0.601 176.875 176.117 0.261 0.000 0.999 303 I CA -0.644 60.768 61.300 0.186 0.000 1.124 303 I CB 0.543 38.621 38.000 0.131 0.000 1.289 303 I HN 0.868 nan 8.210 nan 0.000 0.441 304 G N 3.836 112.744 108.800 0.181 0.000 2.309 304 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.183 304 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.183 304 G C 0.757 175.774 174.900 0.195 0.000 1.063 304 G CA 0.215 45.427 45.100 0.187 0.000 0.768 304 G HN 0.885 nan 8.290 nan 0.000 0.490 305 T N -1.647 112.982 114.554 0.125 0.000 3.052 305 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 305 T C 2.421 177.153 174.700 0.053 0.000 1.181 305 T CA 2.341 64.488 62.100 0.078 0.000 1.079 305 T CB -0.919 67.979 68.868 0.050 0.000 0.817 305 T HN 1.563 nan 8.240 nan 0.000 0.592 306 T N -1.341 113.254 114.554 0.067 0.000 3.093 306 T HA 0.334 4.684 4.350 -0.000 0.000 0.270 306 T C 0.616 175.314 174.700 -0.003 0.000 1.170 306 T CA 0.425 62.544 62.100 0.032 0.000 1.072 306 T CB -0.608 68.286 68.868 0.044 0.000 0.863 306 T HN 0.888 nan 8.240 nan 0.000 0.562 307 A N 0.978 123.802 122.820 0.006 0.000 2.539 307 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 307 A C 0.104 177.676 177.584 -0.020 0.000 1.073 307 A CA -0.592 51.420 52.037 -0.043 0.000 0.700 307 A CB 1.483 20.465 19.000 -0.031 0.000 1.296 307 A HN 0.494 nan 8.150 nan 0.000 0.405 308 S N 0.871 116.566 115.700 -0.009 0.000 2.603 308 S HA 0.363 4.833 4.470 -0.000 0.000 0.268 308 S C 1.047 175.658 174.600 0.018 0.000 1.317 308 S CA -0.078 58.132 58.200 0.016 0.000 1.012 308 S CB 0.758 63.977 63.200 0.031 0.000 0.926 308 S HN 1.451 nan 8.310 nan 0.000 0.539 309 L N 1.718 122.941 121.223 0.000 0.000 1.970 309 L HA -0.106 4.233 4.340 -0.000 0.000 0.212 309 L C 2.876 179.748 176.870 0.003 0.000 1.071 309 L CA 2.279 57.109 54.840 -0.017 0.000 0.751 309 L CB -1.179 40.880 42.059 -0.001 0.000 0.889 309 L HN 1.024 nan 8.230 nan 0.000 0.432 310 Q N -1.589 118.229 119.800 0.030 0.000 2.045 310 Q HA -0.333 4.007 4.340 -0.000 0.000 0.206 310 Q C 2.350 178.373 176.000 0.039 0.000 0.991 310 Q CA 2.597 58.427 55.803 0.044 0.000 0.851 310 Q CB -0.613 28.153 28.738 0.047 0.000 0.911 310 Q HN 0.660 nan 8.270 nan 0.000 0.418 311 Y N 0.424 120.694 120.300 -0.049 0.000 2.114 311 Y HA -0.301 4.248 4.550 -0.000 0.000 0.282 311 Y C 2.172 177.991 175.900 -0.135 0.000 1.165 311 Y CA 2.078 60.131 58.100 -0.079 0.000 1.148 311 Y CB -0.279 38.124 38.460 -0.095 0.000 0.972 311 Y HN 0.181 nan 8.280 nan 0.000 0.504 312 M N 0.615 120.078 119.600 -0.229 0.000 2.086 312 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 312 M C 2.049 178.198 176.300 -0.251 0.000 1.067 312 M CA 1.720 56.779 55.300 -0.402 0.000 1.116 312 M CB -1.053 31.297 32.600 -0.417 0.000 1.348 312 M HN 0.277 nan 8.290 nan 0.000 0.407 313 K N -0.417 119.963 120.400 -0.035 0.000 2.063 313 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 313 K C 1.831 178.494 176.600 0.105 0.000 1.048 313 K CA 1.602 58.002 56.287 0.189 0.000 0.928 313 K CB -0.336 32.343 32.500 0.299 0.000 0.713 313 K HN 0.282 nan 8.250 nan 0.000 0.442 314 N N 0.644 119.321 118.700 -0.038 0.000 2.142 314 N HA -0.129 4.610 4.740 -0.000 0.000 0.186 314 N C 1.611 176.954 175.510 -0.279 0.000 1.023 314 N CA 0.711 53.702 53.050 -0.099 0.000 0.852 314 N CB 0.021 38.441 38.487 -0.111 0.000 0.998 314 N HN -0.117 nan 8.380 nan 0.000 0.424 315 V N -0.081 119.513 119.914 -0.533 0.000 2.392 315 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 315 V C 1.402 177.157 176.094 -0.564 0.000 1.059 315 V CA 1.495 63.396 62.300 -0.665 0.000 1.051 315 V CB -0.641 30.587 31.823 -0.991 0.000 0.658 315 V HN 0.296 nan 8.190 nan 0.000 0.455 316 F N -0.056 119.802 119.950 -0.154 0.000 2.615 316 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 316 F C 2.180 177.923 175.800 -0.095 0.000 1.124 316 F CA 0.922 58.897 58.000 -0.043 0.000 1.451 316 F CB -0.402 38.719 39.000 0.201 0.000 1.103 316 F HN 0.076 nan 8.300 nan 0.000 0.569 317 K N 0.880 121.195 120.400 -0.141 0.000 2.062 317 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 317 K C 1.813 178.336 176.600 -0.129 0.000 1.051 317 K CA 1.526 57.605 56.287 -0.347 0.000 0.941 317 K CB -0.099 32.098 32.500 -0.506 0.000 0.719 317 K HN 0.233 nan 8.250 nan 0.000 0.440 318 E N 0.765 120.895 120.200 -0.117 0.000 2.031 318 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 318 E C 2.107 178.683 176.600 -0.040 0.000 0.994 318 E CA 1.307 57.667 56.400 -0.067 0.000 0.800 318 E CB 0.005 29.646 29.700 -0.098 0.000 0.752 318 E HN 0.263 nan 8.360 nan 0.000 0.447 319 K N 0.304 120.632 120.400 -0.120 0.000 1.991 319 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 319 K C 1.786 178.315 176.600 -0.118 0.000 1.049 319 K CA 1.596 57.770 56.287 -0.188 0.000 0.932 319 K CB -0.198 32.016 32.500 -0.477 0.000 0.717 319 K HN 0.126 nan 8.250 nan 0.000 0.441 320 Y N 0.601 120.943 120.300 0.070 0.000 2.583 320 Y HA 0.177 4.727 4.550 -0.000 0.000 0.293 320 Y C 0.429 176.439 175.900 0.184 0.000 1.157 320 Y CA 0.409 58.556 58.100 0.079 0.000 1.315 320 Y CB -0.023 38.328 38.460 -0.181 0.000 1.021 320 Y HN 0.094 nan 8.280 nan 0.000 0.536 321 L N 0.110 121.455 121.223 0.203 0.000 3.597 321 L HA -0.283 4.056 4.340 -0.000 0.000 0.440 321 L C -0.471 176.500 176.870 0.168 0.000 1.277 321 L CA -0.038 54.903 54.840 0.169 0.000 0.852 321 L CB -1.861 40.319 42.059 0.202 0.000 1.708 321 L HN 0.171 nan 8.230 nan 0.000 0.885 322 L N -0.701 120.570 121.223 0.080 0.000 2.466 322 L HA 0.322 4.662 4.340 -0.000 0.000 0.257 322 L C 1.006 177.917 176.870 0.068 0.000 1.189 322 L CA 0.123 54.986 54.840 0.039 0.000 0.813 322 L CB 1.181 43.131 42.059 -0.182 0.000 1.118 322 L HN 0.119 nan 8.230 nan 0.000 0.471 323 S N 0.305 116.091 115.700 0.144 0.000 2.475 323 S HA 0.310 4.780 4.470 -0.000 0.000 0.298 323 S C -0.619 174.164 174.600 0.306 0.000 1.119 323 S CA -0.616 57.694 58.200 0.184 0.000 1.085 323 S CB 1.526 64.817 63.200 0.152 0.000 1.028 323 S HN 0.542 nan 8.310 nan 0.000 0.489 324 E N 2.542 122.928 120.200 0.309 0.000 2.191 324 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 324 E C -1.190 175.488 176.600 0.129 0.000 0.881 324 E CA -0.796 55.790 56.400 0.309 0.000 0.757 324 E CB 0.817 30.765 29.700 0.413 0.000 1.147 324 E HN 0.663 nan 8.360 nan 0.000 0.414 325 D N 2.188 122.628 120.400 0.066 0.000 2.383 325 D HA 0.019 4.659 4.640 -0.000 0.000 0.248 325 D C 1.340 177.643 176.300 0.004 0.000 1.170 325 D CA 0.074 54.095 54.000 0.035 0.000 0.977 325 D CB 0.922 41.737 40.800 0.025 0.000 1.120 325 D HN 0.475 nan 8.370 nan 0.000 0.481 326 T N -2.070 112.488 114.554 0.007 0.000 2.721 326 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 326 T C 1.652 176.339 174.700 -0.023 0.000 1.038 326 T CA 1.553 63.651 62.100 -0.003 0.000 1.145 326 T CB -0.860 68.010 68.868 0.003 0.000 0.858 326 T HN 0.304 nan 8.240 nan 0.000 0.459 327 S N 0.513 116.194 115.700 -0.032 0.000 2.607 327 S HA 0.403 4.873 4.470 -0.000 0.000 0.224 327 S C 1.807 176.353 174.600 -0.090 0.000 0.969 327 S CA 0.420 58.591 58.200 -0.048 0.000 0.927 327 S CB -0.446 62.731 63.200 -0.039 0.000 0.772 327 S HN 1.087 nan 8.310 nan 0.000 0.533 328 G N 1.881 110.609 108.800 -0.120 0.000 2.179 328 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 328 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 328 G C 0.081 174.738 174.900 -0.405 0.000 0.977 328 G CA 0.231 45.186 45.100 -0.242 0.000 0.641 328 G HN 0.514 nan 8.290 nan 0.000 0.533 329 K N 0.398 120.661 120.400 -0.229 0.000 2.368 329 K HA 0.487 4.807 4.320 -0.000 0.000 0.282 329 K C -0.161 176.374 176.600 -0.109 0.000 1.035 329 K CA -0.563 55.613 56.287 -0.185 0.000 0.973 329 K CB 0.024 32.487 32.500 -0.061 0.000 0.957 329 K HN -0.048 nan 8.250 nan 0.000 0.474 330 F N 1.473 121.439 119.950 0.026 0.000 2.370 330 F HA 0.287 4.814 4.527 -0.000 0.000 0.324 330 F C 0.638 176.452 175.800 0.023 0.000 1.116 330 F CA -0.374 57.646 58.000 0.034 0.000 1.123 330 F CB 1.568 40.593 39.000 0.040 0.000 1.238 330 F HN 0.611 nan 8.300 nan 0.000 0.536 331 S N -0.574 115.287 115.700 0.268 0.000 2.547 331 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 331 S C -1.626 173.046 174.600 0.119 0.000 1.150 331 S CA -1.077 57.205 58.200 0.138 0.000 0.850 331 S CB 1.233 64.499 63.200 0.111 0.000 1.118 331 S HN 0.279 nan 8.310 nan 0.000 0.461 332 V N 2.163 122.118 119.914 0.069 0.000 2.368 332 V HA 0.346 4.466 4.120 -0.000 0.000 0.266 332 V C -0.079 176.132 176.094 0.195 0.000 1.045 332 V CA -0.303 62.064 62.300 0.112 0.000 0.899 332 V CB 0.488 32.284 31.823 -0.045 0.000 1.006 332 V HN 0.979 nan 8.190 nan 0.000 0.470 333 D N 5.030 125.569 120.400 0.233 0.000 2.339 333 D HA 0.107 4.747 4.640 -0.000 0.000 0.256 333 D C 1.225 177.699 176.300 0.289 0.000 1.214 333 D CA -0.224 53.909 54.000 0.223 0.000 0.877 333 D CB 1.005 41.910 40.800 0.174 0.000 1.111 333 D HN 0.233 nan 8.370 nan 0.000 0.478 334 K N 3.066 123.613 120.400 0.246 0.000 2.089 334 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 334 K C 1.783 178.469 176.600 0.143 0.000 1.048 334 K CA 1.306 57.674 56.287 0.135 0.000 0.926 334 K CB -0.427 32.037 32.500 -0.060 0.000 0.714 334 K HN 0.698 nan 8.250 nan 0.000 0.448 335 L N -1.568 119.727 121.223 0.120 0.000 2.418 335 L HA 0.119 4.459 4.340 -0.000 0.000 0.218 335 L C 1.913 178.856 176.870 0.121 0.000 1.125 335 L CA 1.126 56.024 54.840 0.096 0.000 0.835 335 L CB -0.084 42.010 42.059 0.059 0.000 0.953 335 L HN -0.149 nan 8.230 nan 0.000 0.454 336 K N -0.404 120.097 120.400 0.169 0.000 2.076 336 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 336 K C 1.948 178.670 176.600 0.204 0.000 1.051 336 K CA 1.575 57.963 56.287 0.168 0.000 0.949 336 K CB -0.313 32.301 32.500 0.190 0.000 0.726 336 K HN 0.337 nan 8.250 nan 0.000 0.443 337 F N 2.712 122.755 119.950 0.156 0.000 2.075 337 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 337 F C 1.615 177.478 175.800 0.104 0.000 1.113 337 F CA 1.698 59.799 58.000 0.168 0.000 1.218 337 F CB -0.208 38.918 39.000 0.210 0.000 0.984 337 F HN 0.021 nan 8.300 nan 0.000 0.472 338 D N 0.657 121.160 120.400 0.172 0.000 2.149 338 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 338 D C 2.165 178.438 176.300 -0.045 0.000 1.001 338 D CA 1.703 55.734 54.000 0.052 0.000 0.849 338 D CB -0.301 40.551 40.800 0.087 0.000 0.939 338 D HN 0.407 nan 8.370 nan 0.000 0.449 339 K N -0.083 120.300 120.400 -0.029 0.000 2.001 339 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 339 K C 2.119 178.647 176.600 -0.120 0.000 1.048 339 K CA 0.466 56.719 56.287 -0.058 0.000 0.932 339 K CB -0.418 32.069 32.500 -0.022 0.000 0.715 339 K HN 0.053 nan 8.250 nan 0.000 0.437 340 L N 0.869 122.024 121.223 -0.113 0.000 1.971 340 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 340 L C 2.328 179.051 176.870 -0.245 0.000 1.072 340 L CA 1.779 56.534 54.840 -0.143 0.000 0.758 340 L CB -0.874 41.170 42.059 -0.025 0.000 0.889 340 L HN 0.187 nan 8.230 nan 0.000 0.433 341 Y N 0.311 120.298 120.300 -0.521 0.000 2.207 341 Y HA -0.295 4.255 4.550 -0.000 0.000 0.287 341 Y C 2.707 178.412 175.900 -0.325 0.000 1.156 341 Y CA 2.475 60.255 58.100 -0.532 0.000 1.182 341 Y CB -0.197 37.709 38.460 -0.925 0.000 0.979 341 Y HN 0.314 nan 8.280 nan 0.000 0.521 342 K N 0.130 120.429 120.400 -0.168 0.000 2.001 342 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 342 K C 2.333 178.742 176.600 -0.318 0.000 1.048 342 K CA 1.738 57.916 56.287 -0.183 0.000 0.932 342 K CB -0.407 32.034 32.500 -0.098 0.000 0.715 342 K HN 0.451 nan 8.250 nan 0.000 0.437 343 M N 1.087 120.471 119.600 -0.361 0.000 2.073 343 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 343 M C 1.996 177.793 176.300 -0.838 0.000 1.070 343 M CA 1.688 56.644 55.300 -0.574 0.000 1.103 343 M CB -0.109 32.195 32.600 -0.494 0.000 1.321 343 M HN 0.202 nan 8.290 nan 0.000 0.405 344 L N -0.836 120.037 121.223 -0.583 0.000 2.131 344 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 344 L C 2.331 179.094 176.870 -0.178 0.000 1.092 344 L CA 1.765 56.397 54.840 -0.346 0.000 0.759 344 L CB -0.727 41.160 42.059 -0.288 0.000 0.903 344 L HN 0.561 nan 8.230 nan 0.000 0.435 345 T N -5.993 108.348 114.554 -0.356 0.000 2.969 345 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 345 T C 1.435 176.016 174.700 -0.199 0.000 1.021 345 T CA -0.093 61.827 62.100 -0.301 0.000 1.003 345 T CB 0.383 68.896 68.868 -0.592 0.000 1.040 345 T HN 0.240 nan 8.240 nan 0.000 0.492 346 E N 0.229 120.294 120.200 -0.224 0.000 2.364 346 E HA 0.376 4.726 4.350 -0.000 0.000 0.203 346 E C 1.615 178.117 176.600 -0.163 0.000 0.888 346 E CA 0.064 56.369 56.400 -0.159 0.000 0.989 346 E CB 0.443 30.060 29.700 -0.138 0.000 0.985 346 E HN 0.419 nan 8.360 nan 0.000 0.499 347 I N 0.309 120.724 120.570 -0.258 0.000 2.494 347 I HA -0.077 4.093 4.170 -0.000 0.000 0.250 347 I C 0.167 176.191 176.117 -0.155 0.000 1.112 347 I CA 0.390 61.534 61.300 -0.261 0.000 1.438 347 I CB 0.297 38.057 38.000 -0.401 0.000 1.111 347 I HN -0.006 nan 8.210 nan 0.000 0.431 348 Y N 2.881 123.103 120.300 -0.131 0.000 2.627 348 Y HA 0.300 4.850 4.550 -0.000 0.000 0.347 348 Y C 0.681 176.552 175.900 -0.047 0.000 1.099 348 Y CA -1.256 56.794 58.100 -0.083 0.000 1.408 348 Y CB -0.714 37.701 38.460 -0.074 0.000 1.247 348 Y HN 0.025 nan 8.280 nan 0.000 0.506 349 T N -2.374 112.241 114.554 0.102 0.000 2.903 349 T HA 0.291 4.641 4.350 -0.000 0.000 0.299 349 T C 0.883 175.617 174.700 0.057 0.000 1.093 349 T CA -0.916 61.195 62.100 0.019 0.000 1.002 349 T CB 2.161 70.996 68.868 -0.054 0.000 1.127 349 T HN 0.497 nan 8.240 nan 0.000 0.488 350 E N 0.656 120.818 120.200 -0.064 0.000 2.070 350 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 350 E C 1.342 177.848 176.600 -0.157 0.000 1.004 350 E CA 2.155 58.509 56.400 -0.076 0.000 0.805 350 E CB -0.196 29.390 29.700 -0.191 0.000 0.744 350 E HN 0.839 nan 8.360 nan 0.000 0.451 351 D N -0.016 120.146 120.400 -0.397 0.000 2.149 351 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 351 D C 1.627 177.849 176.300 -0.130 0.000 0.990 351 D CA 1.398 55.213 54.000 -0.309 0.000 0.839 351 D CB -0.124 40.496 40.800 -0.300 0.000 0.948 351 D HN 0.170 nan 8.370 nan 0.000 0.460 352 N N -0.821 117.809 118.700 -0.116 0.000 2.396 352 N HA -0.092 4.647 4.740 -0.000 0.000 0.180 352 N C 1.303 176.718 175.510 -0.159 0.000 1.028 352 N CA 0.370 53.349 53.050 -0.117 0.000 0.893 352 N CB -0.186 38.207 38.487 -0.158 0.000 0.967 352 N HN 0.287 nan 8.380 nan 0.000 0.440 353 F N 0.788 120.660 119.950 -0.131 0.000 2.293 353 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 353 F C 2.262 177.947 175.800 -0.191 0.000 1.089 353 F CA 0.393 58.217 58.000 -0.293 0.000 1.377 353 F CB -0.235 38.590 39.000 -0.293 0.000 1.051 353 F HN -0.199 nan 8.300 nan 0.000 0.511 354 V N -0.146 119.832 119.914 0.106 0.000 2.453 354 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 354 V C 2.011 178.152 176.094 0.077 0.000 1.048 354 V CA 1.597 63.974 62.300 0.129 0.000 1.049 354 V CB -0.641 31.200 31.823 0.029 0.000 0.672 354 V HN 0.271 nan 8.190 nan 0.000 0.457 355 N N 0.114 118.817 118.700 0.005 0.000 2.084 355 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 355 N C 1.635 177.087 175.510 -0.097 0.000 1.030 355 N CA 1.530 54.544 53.050 -0.060 0.000 0.849 355 N CB -0.454 37.961 38.487 -0.120 0.000 1.012 355 N HN 0.435 nan 8.380 nan 0.000 0.423 356 F N -0.110 119.716 119.950 -0.206 0.000 2.113 356 F HA -0.037 4.490 4.527 0.000 0.000 0.297 356 F C 1.786 177.550 175.800 -0.060 0.000 1.103 356 F CA 0.869 58.733 58.000 -0.225 0.000 1.248 356 F CB -0.376 38.349 39.000 -0.458 0.000 0.999 356 F HN -0.035 nan 8.300 nan 0.000 0.475 357 F N 0.117 120.209 119.950 0.236 0.000 2.365 357 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 357 F C 1.061 176.939 175.800 0.131 0.000 1.090 357 F CA 0.492 58.592 58.000 0.167 0.000 1.408 357 F CB -0.844 38.253 39.000 0.161 0.000 1.060 357 F HN -0.201 nan 8.300 nan 0.000 0.534 358 K N 0.389 120.957 120.400 0.280 0.000 3.244 358 K HA -0.139 4.181 4.320 -0.000 0.000 0.270 358 K C -0.499 176.307 176.600 0.344 0.000 1.016 358 K CA 0.753 57.186 56.287 0.244 0.000 0.754 358 K CB -2.196 30.423 32.500 0.199 0.000 1.326 358 K HN 0.281 nan 8.250 nan 0.000 0.465 359 V N -2.766 117.275 119.914 0.211 0.000 3.046 359 V HA 0.678 4.798 4.120 -0.000 0.000 0.316 359 V C 0.566 176.464 176.094 -0.327 0.000 1.104 359 V CA -1.320 61.009 62.300 0.049 0.000 1.006 359 V CB 2.950 34.864 31.823 0.151 0.000 1.058 359 V HN 0.261 nan 8.190 nan 0.000 0.440 360 I N 2.503 122.670 120.570 -0.671 0.000 2.440 360 I HA 0.633 4.802 4.170 -0.000 0.000 0.294 360 I C -0.326 175.692 176.117 -0.165 0.000 0.995 360 I CA 0.120 61.073 61.300 -0.579 0.000 1.306 360 I CB 1.241 38.719 38.000 -0.869 0.000 1.407 360 I HN 1.093 nan 8.210 nan 0.000 0.501 361 N N 4.488 123.002 118.700 -0.310 0.000 2.825 361 N HA 0.351 5.091 4.740 -0.000 0.000 0.253 361 N C -1.373 173.650 175.510 -0.811 0.000 1.426 361 N CA -0.878 51.762 53.050 -0.683 0.000 0.851 361 N CB 1.221 39.558 38.487 -0.250 0.000 1.470 361 N HN 0.509 nan 8.380 nan 0.000 0.517 362 R N 1.411 121.362 120.500 -0.915 0.000 2.623 362 R HA 0.158 4.497 4.340 -0.000 0.000 0.271 362 R C -0.097 176.191 176.300 -0.020 0.000 1.043 362 R CA 0.113 55.974 56.100 -0.399 0.000 1.083 362 R CB -0.046 30.104 30.300 -0.250 0.000 0.974 362 R HN 0.625 nan 8.270 nan 0.000 0.436 363 K N 0.547 120.964 120.400 0.028 0.000 2.432 363 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 363 K C 0.534 177.209 176.600 0.126 0.000 1.038 363 K CA 0.838 57.197 56.287 0.121 0.000 0.986 363 K CB 0.033 32.570 32.500 0.063 0.000 0.782 363 K HN 0.755 nan 8.250 nan 0.000 0.485 364 T N -2.090 112.383 114.554 -0.134 0.000 2.889 364 T HA 0.162 4.512 4.350 -0.000 0.000 0.315 364 T C -0.169 174.084 174.700 -0.745 0.000 1.291 364 T CA -0.742 61.044 62.100 -0.523 0.000 1.028 364 T CB 0.880 69.663 68.868 -0.141 0.000 1.235 364 T HN 0.089 nan 8.240 nan 0.000 0.491 365 Y N 3.325 122.946 120.300 -1.131 0.000 2.465 365 Y HA 0.265 4.815 4.550 -0.000 0.000 0.289 365 Y C 0.756 176.503 175.900 -0.254 0.000 1.150 365 Y CA 1.179 58.921 58.100 -0.596 0.000 1.293 365 Y CB -0.215 38.042 38.460 -0.337 0.000 0.977 365 Y HN 0.494 nan 8.280 nan 0.000 0.556 366 L N 1.658 122.761 121.223 -0.199 0.000 2.358 366 L HA 0.233 4.573 4.340 -0.000 0.000 0.274 366 L C -0.100 176.713 176.870 -0.094 0.000 1.136 366 L CA 0.203 54.968 54.840 -0.126 0.000 0.970 366 L CB -0.193 41.851 42.059 -0.025 0.000 1.314 366 L HN 0.085 nan 8.230 nan 0.000 0.427 367 N N 1.407 120.049 118.700 -0.097 0.000 2.498 367 N HA 0.105 4.844 4.740 -0.000 0.000 0.272 367 N C -0.516 175.022 175.510 0.047 0.000 1.534 367 N CA -0.393 52.650 53.050 -0.012 0.000 0.873 367 N CB 0.381 38.850 38.487 -0.029 0.000 1.415 367 N HN 0.323 nan 8.380 nan 0.000 0.496 368 F N 2.307 122.189 119.950 -0.114 0.000 2.452 368 F HA 0.052 4.579 4.527 -0.000 0.000 0.358 368 F C 0.152 175.938 175.800 -0.023 0.000 1.141 368 F CA 0.117 58.062 58.000 -0.092 0.000 1.004 368 F CB -0.013 38.932 39.000 -0.092 0.000 1.046 368 F HN 0.116 nan 8.300 nan 0.000 0.575 369 D N 6.757 126.989 120.400 -0.279 0.000 2.440 369 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 369 D C -0.566 175.554 176.300 -0.300 0.000 1.180 369 D CA -0.585 53.267 54.000 -0.248 0.000 0.894 369 D CB 0.713 41.499 40.800 -0.023 0.000 1.111 369 D HN 0.439 nan 8.370 nan 0.000 0.544 370 K N 2.149 122.277 120.400 -0.453 0.000 2.405 370 K HA 0.223 4.543 4.320 -0.000 0.000 0.273 370 K C -0.926 175.571 176.600 -0.171 0.000 1.116 370 K CA 0.403 56.496 56.287 -0.323 0.000 1.155 370 K CB 0.054 32.390 32.500 -0.273 0.000 0.858 370 K HN 0.509 nan 8.250 nan 0.000 0.477 371 A N 3.302 126.052 122.820 -0.116 0.000 2.294 371 A HA 0.286 4.606 4.320 -0.000 0.000 0.309 371 A C -1.548 175.950 177.584 -0.142 0.000 1.002 371 A CA -0.867 51.066 52.037 -0.173 0.000 1.043 371 A CB 0.637 19.657 19.000 0.033 0.000 1.358 371 A HN 0.310 nan 8.150 nan 0.000 0.361 372 V N 2.584 122.246 119.914 -0.420 0.000 2.487 372 V HA 0.780 4.900 4.120 -0.000 0.000 0.298 372 V C -0.985 174.808 176.094 -0.500 0.000 1.028 372 V CA -0.454 61.637 62.300 -0.349 0.000 0.860 372 V CB 1.293 32.907 31.823 -0.348 0.000 0.991 372 V HN 0.687 nan 8.190 nan 0.000 0.427 373 F N 2.741 122.588 119.950 -0.172 0.000 2.520 373 F HA 0.733 5.260 4.527 -0.000 0.000 0.322 373 F C 0.126 175.871 175.800 -0.091 0.000 1.103 373 F CA -1.003 56.944 58.000 -0.088 0.000 0.926 373 F CB 1.722 40.730 39.000 0.013 0.000 1.154 373 F HN 0.411 nan 8.300 nan 0.000 0.453 374 R N 3.878 124.389 120.500 0.018 0.000 2.340 374 R HA 0.700 5.040 4.340 -0.000 0.000 0.300 374 R C -0.988 175.236 176.300 -0.127 0.000 1.069 374 R CA -0.163 55.791 56.100 -0.243 0.000 0.984 374 R CB 0.056 30.194 30.300 -0.271 0.000 1.003 374 R HN 0.760 nan 8.270 nan 0.000 0.459 375 I N -0.318 120.128 120.570 -0.205 0.000 3.457 375 I HA 0.657 4.827 4.170 -0.000 0.000 0.307 375 I C -0.858 175.168 176.117 -0.151 0.000 1.138 375 I CA -1.260 59.983 61.300 -0.095 0.000 0.974 375 I CB 2.379 40.439 38.000 0.101 0.000 1.324 375 I HN 0.509 nan 8.210 nan 0.000 0.485 376 N N 1.341 119.987 118.700 -0.090 0.000 2.969 376 N HA 0.303 5.043 4.740 -0.000 0.000 0.230 376 N C -0.232 175.214 175.510 -0.106 0.000 1.397 376 N CA -0.463 52.520 53.050 -0.112 0.000 0.762 376 N CB 1.120 39.551 38.487 -0.093 0.000 1.495 376 N HN 0.861 nan 8.380 nan 0.000 0.583 377 I N -0.542 119.891 120.570 -0.227 0.000 3.444 377 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 377 I C 1.034 177.039 176.117 -0.187 0.000 1.302 377 I CA 0.099 61.162 61.300 -0.395 0.000 1.368 377 I CB 0.072 37.436 38.000 -1.061 0.000 1.048 377 I HN 0.017 nan 8.210 nan 0.000 0.487 378 V N 1.457 121.300 119.914 -0.118 0.000 2.295 378 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 378 V C -1.186 174.901 176.094 -0.011 0.000 1.049 378 V CA 1.242 63.510 62.300 -0.054 0.000 1.024 378 V CB -1.800 29.997 31.823 -0.043 0.000 0.648 378 V HN 0.409 nan 8.190 nan 0.000 0.447 379 P HA 0.126 nan 4.420 nan 0.000 0.271 379 P C -0.106 177.211 177.300 0.029 0.000 1.220 379 P CA 0.128 63.234 63.100 0.010 0.000 0.768 379 P CB 0.360 32.062 31.700 0.004 0.000 0.848 380 D N 2.000 122.416 120.400 0.027 0.000 2.351 380 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 380 D C 1.114 177.428 176.300 0.024 0.000 0.968 380 D CA 1.157 55.174 54.000 0.028 0.000 0.899 380 D CB -0.054 40.758 40.800 0.019 0.000 0.907 380 D HN 0.425 nan 8.370 nan 0.000 0.514 381 E N -0.056 120.158 120.200 0.024 0.000 2.285 381 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 381 E C 1.345 177.969 176.600 0.039 0.000 0.997 381 E CA 0.569 56.983 56.400 0.023 0.000 0.845 381 E CB 0.021 29.729 29.700 0.014 0.000 0.782 381 E HN 0.235 nan 8.360 nan 0.000 0.491 382 N N -1.137 117.598 118.700 0.058 0.000 2.510 382 N HA 0.032 4.772 4.740 -0.000 0.000 0.186 382 N C -0.621 174.991 175.510 0.170 0.000 1.051 382 N CA 0.331 53.449 53.050 0.112 0.000 0.877 382 N CB 0.604 39.153 38.487 0.103 0.000 1.183 382 N HN 0.106 nan 8.380 nan 0.000 0.443 383 Y N 0.736 120.977 120.300 -0.098 0.000 2.441 383 Y HA 0.350 4.900 4.550 -0.000 0.000 0.334 383 Y C -0.940 174.869 175.900 -0.152 0.000 1.061 383 Y CA -0.953 57.009 58.100 -0.229 0.000 1.032 383 Y CB 1.321 39.504 38.460 -0.461 0.000 1.266 383 Y HN -0.082 nan 8.280 nan 0.000 0.441 384 T N 2.684 117.046 114.554 -0.321 0.000 2.924 384 T HA 0.451 4.801 4.350 -0.000 0.000 0.291 384 T C 1.044 175.596 174.700 -0.248 0.000 1.045 384 T CA -0.758 61.243 62.100 -0.165 0.000 1.015 384 T CB 1.460 70.259 68.868 -0.115 0.000 1.103 384 T HN 0.668 nan 8.240 nan 0.000 0.496 385 I N 0.432 120.964 120.570 -0.063 0.000 2.163 385 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 385 I C 2.260 178.339 176.117 -0.063 0.000 1.085 385 I CA 1.472 62.760 61.300 -0.020 0.000 1.347 385 I CB -0.221 37.810 38.000 0.051 0.000 1.044 385 I HN 0.600 nan 8.210 nan 0.000 0.408 386 K N 0.235 120.605 120.400 -0.050 0.000 2.186 386 K HA -0.055 4.264 4.320 -0.000 0.000 0.202 386 K C 1.235 177.798 176.600 -0.062 0.000 1.052 386 K CA 0.966 57.242 56.287 -0.018 0.000 0.965 386 K CB -0.061 32.445 32.500 0.011 0.000 0.746 386 K HN 0.245 nan 8.250 nan 0.000 0.457 387 D N -0.734 119.579 120.400 -0.145 0.000 2.407 387 D HA 0.167 4.807 4.640 -0.000 0.000 0.208 387 D C 1.049 177.165 176.300 -0.306 0.000 1.083 387 D CA 0.718 54.631 54.000 -0.145 0.000 0.844 387 D CB 0.546 41.295 40.800 -0.085 0.000 0.967 387 D HN 0.181 nan 8.370 nan 0.000 0.506 388 G N 1.617 110.001 108.800 -0.694 0.000 2.596 388 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.295 388 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.295 388 G C 0.715 175.022 174.900 -0.989 0.000 1.240 388 G CA 0.261 44.489 45.100 -1.454 0.000 0.985 388 G HN 0.204 nan 8.290 nan 0.000 0.555 389 F N 1.950 121.732 119.950 -0.279 0.000 2.325 389 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 389 F C 1.985 177.806 175.800 0.035 0.000 1.090 389 F CA 1.118 59.140 58.000 0.038 0.000 1.392 389 F CB -0.083 39.077 39.000 0.266 0.000 1.053 389 F HN 0.168 nan 8.300 nan 0.000 0.521 390 N N 2.309 121.126 118.700 0.195 0.000 3.178 390 N HA 0.093 4.833 4.740 -0.000 0.000 0.300 390 N C -0.230 175.315 175.510 0.057 0.000 1.242 390 N CA 0.131 53.271 53.050 0.150 0.000 1.192 390 N CB -0.214 38.374 38.487 0.169 0.000 1.463 390 N HN 0.197 nan 8.380 nan 0.000 0.539 391 L N 0.835 122.088 121.223 0.050 0.000 2.543 391 L HA -0.068 4.272 4.340 -0.000 0.000 0.285 391 L C 1.705 178.582 176.870 0.011 0.000 1.236 391 L CA 0.340 55.187 54.840 0.012 0.000 0.871 391 L CB 0.497 42.570 42.059 0.023 0.000 1.121 391 L HN 0.213 nan 8.230 nan 0.000 0.501 392 K N 2.730 123.129 120.400 -0.002 0.000 2.011 392 K HA -0.119 4.201 4.320 -0.000 0.000 0.215 392 K C 1.782 178.382 176.600 0.001 0.000 0.978 392 K CA 1.019 57.305 56.287 -0.002 0.000 1.028 392 K CB -0.722 31.776 32.500 -0.004 0.000 0.968 392 K HN 0.884 nan 8.250 nan 0.000 0.511 393 G N 1.391 110.191 108.800 0.000 0.000 2.785 393 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.225 393 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.225 393 G C 0.723 175.626 174.900 0.004 0.000 1.093 393 G CA 1.430 46.531 45.100 0.001 0.000 0.740 393 G HN 0.639 nan 8.290 nan 0.000 0.629 394 A N 0.459 123.284 122.820 0.009 0.000 2.407 394 A HA 0.317 4.637 4.320 -0.000 0.000 0.257 394 A C 1.377 178.969 177.584 0.014 0.000 1.131 394 A CA 1.041 53.087 52.037 0.014 0.000 0.803 394 A CB 0.014 19.029 19.000 0.024 0.000 1.083 394 A HN 0.651 nan 8.150 nan 0.000 0.512 395 N N -1.503 117.208 118.700 0.018 0.000 2.325 395 N HA 0.079 4.819 4.740 -0.000 0.000 0.182 395 N C 0.654 176.180 175.510 0.027 0.000 1.088 395 N CA 0.294 53.354 53.050 0.016 0.000 0.879 395 N CB -0.208 38.287 38.487 0.014 0.000 0.983 395 N HN 0.472 nan 8.380 nan 0.000 0.471 396 L N 0.985 122.235 121.223 0.044 0.000 2.711 396 L HA 0.074 4.414 4.340 -0.000 0.000 0.242 396 L C 0.493 177.409 176.870 0.077 0.000 1.153 396 L CA 0.162 55.046 54.840 0.074 0.000 0.898 396 L CB -0.472 41.647 42.059 0.100 0.000 1.044 396 L HN 0.365 nan 8.230 nan 0.000 0.437 397 S N -1.182 114.539 115.700 0.035 0.000 2.489 397 S HA 0.321 4.791 4.470 -0.000 0.000 0.237 397 S C 0.159 174.727 174.600 -0.053 0.000 1.220 397 S CA -0.501 57.704 58.200 0.008 0.000 1.231 397 S CB -0.224 62.977 63.200 0.002 0.000 0.900 397 S HN 0.287 nan 8.310 nan 0.000 0.492 398 T N -0.857 113.652 114.554 -0.075 0.000 3.289 398 T HA 0.462 4.812 4.350 -0.000 0.000 0.370 398 T C -0.446 174.165 174.700 -0.149 0.000 1.546 398 T CA -1.037 60.969 62.100 -0.156 0.000 1.144 398 T CB 0.699 69.512 68.868 -0.092 0.000 1.379 398 T HN 0.061 nan 8.240 nan 0.000 0.478 399 N N 0.304 118.828 118.700 -0.293 0.000 2.800 399 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 399 N C -0.154 175.378 175.510 0.036 0.000 1.078 399 N CA 1.137 54.105 53.050 -0.138 0.000 0.804 399 N CB -1.684 36.815 38.487 0.019 0.000 1.135 399 N HN 1.018 nan 8.380 nan 0.000 0.565 400 F N -1.377 118.619 119.950 0.076 0.000 3.091 400 F HA -0.269 4.258 4.527 -0.000 0.000 0.288 400 F C 1.307 177.233 175.800 0.210 0.000 0.907 400 F CA 0.436 58.499 58.000 0.106 0.000 1.028 400 F CB -2.207 36.788 39.000 -0.009 0.000 1.022 400 F HN 0.139 nan 8.300 nan 0.000 0.665 401 N N 0.830 119.679 118.700 0.249 0.000 2.061 401 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 401 N C 2.253 177.896 175.510 0.221 0.000 1.030 401 N CA 1.590 54.763 53.050 0.205 0.000 0.856 401 N CB -0.640 37.914 38.487 0.111 0.000 1.023 401 N HN 0.615 nan 8.380 nan 0.000 0.424 402 G N 0.847 109.792 108.800 0.240 0.000 2.507 402 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.221 402 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.221 402 G C 1.253 176.335 174.900 0.304 0.000 1.119 402 G CA 0.765 46.034 45.100 0.283 0.000 0.751 402 G HN 0.458 nan 8.290 nan 0.000 0.574 403 Q N -0.150 119.840 119.800 0.316 0.000 2.280 403 Q HA 0.121 4.460 4.340 -0.000 0.000 0.201 403 Q C 0.263 176.263 176.000 0.001 0.000 0.890 403 Q CA -0.447 55.460 55.803 0.174 0.000 0.947 403 Q CB 0.325 29.240 28.738 0.294 0.000 1.081 403 Q HN 0.262 nan 8.270 nan 0.000 0.502 404 N N 1.538 120.244 118.700 0.009 0.000 2.415 404 N HA -0.014 4.726 4.740 -0.000 0.000 0.246 404 N C 0.839 176.150 175.510 -0.333 0.000 1.078 404 N CA 0.238 53.071 53.050 -0.363 0.000 0.942 404 N CB 1.275 39.638 38.487 -0.207 0.000 1.140 404 N HN 0.168 nan 8.380 nan 0.000 0.501 405 T N 0.339 114.528 114.554 -0.608 0.000 3.077 405 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 405 T C 0.984 175.617 174.700 -0.113 0.000 1.146 405 T CA 0.954 62.798 62.100 -0.427 0.000 1.091 405 T CB 0.193 68.680 68.868 -0.635 0.000 0.892 405 T HN 0.446 nan 8.240 nan 0.000 0.533 406 E N 1.190 121.284 120.200 -0.177 0.000 2.052 406 E HA 0.195 4.545 4.350 -0.000 0.000 0.192 406 E C 2.378 178.947 176.600 -0.052 0.000 0.958 406 E CA 0.546 56.884 56.400 -0.103 0.000 0.835 406 E CB -0.316 29.297 29.700 -0.146 0.000 0.811 406 E HN 0.479 nan 8.360 nan 0.000 0.462 407 I N 1.810 122.342 120.570 -0.064 0.000 2.163 407 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 407 I C 1.619 177.746 176.117 0.016 0.000 1.085 407 I CA 1.115 62.405 61.300 -0.017 0.000 1.347 407 I CB -0.263 37.736 38.000 -0.002 0.000 1.044 407 I HN 0.003 nan 8.210 nan 0.000 0.408 408 N N 0.467 119.196 118.700 0.048 0.000 2.451 408 N HA -0.003 4.737 4.740 -0.000 0.000 0.264 408 N C 1.466 177.020 175.510 0.074 0.000 1.167 408 N CA 0.378 53.469 53.050 0.069 0.000 0.898 408 N CB -0.082 38.485 38.487 0.133 0.000 1.176 408 N HN 0.220 nan 8.380 nan 0.000 0.507 409 S N 0.552 116.289 115.700 0.061 0.000 2.413 409 S HA -0.304 4.166 4.470 -0.000 0.000 0.237 409 S C 1.719 176.324 174.600 0.008 0.000 1.044 409 S CA 1.079 59.322 58.200 0.073 0.000 1.024 409 S CB -0.423 62.798 63.200 0.035 0.000 0.829 409 S HN 0.643 nan 8.310 nan 0.000 0.475 410 R N 1.475 121.944 120.500 -0.053 0.000 2.241 410 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 410 R C 1.383 177.561 176.300 -0.204 0.000 1.101 410 R CA 1.250 57.294 56.100 -0.092 0.000 0.995 410 R CB -0.720 29.540 30.300 -0.066 0.000 0.870 410 R HN 0.462 nan 8.270 nan 0.000 0.463 411 N N -0.119 118.317 118.700 -0.439 0.000 2.280 411 N HA 0.105 4.845 4.740 -0.000 0.000 0.192 411 N C -0.977 173.847 175.510 -1.144 0.000 1.109 411 N CA 0.316 52.888 53.050 -0.798 0.000 0.855 411 N CB 0.507 38.347 38.487 -1.077 0.000 0.974 411 N HN 0.038 nan 8.380 nan 0.000 0.482 412 F N -0.086 119.803 119.950 -0.101 0.000 2.561 412 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 412 F C -0.043 175.808 175.800 0.084 0.000 1.126 412 F CA -0.753 57.222 58.000 -0.042 0.000 0.918 412 F CB 1.903 40.773 39.000 -0.217 0.000 1.199 412 F HN -0.387 nan 8.300 nan 0.000 0.444 413 T N 2.619 117.337 114.554 0.274 0.000 2.864 413 T HA 0.372 4.722 4.350 -0.000 0.000 0.299 413 T C -0.244 174.493 174.700 0.063 0.000 1.011 413 T CA -0.677 61.499 62.100 0.127 0.000 0.975 413 T CB 0.928 69.810 68.868 0.023 0.000 0.962 413 T HN 0.480 nan 8.240 nan 0.000 0.448 414 R N 2.893 123.374 120.500 -0.032 0.000 2.698 414 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 414 R C 0.170 176.325 176.300 -0.242 0.000 1.026 414 R CA 0.344 56.253 56.100 -0.318 0.000 1.102 414 R CB -0.056 30.086 30.300 -0.265 0.000 0.978 414 R HN 0.706 nan 8.270 nan 0.000 0.436 415 L N 1.148 122.174 121.223 -0.329 0.000 2.775 415 L HA 0.374 4.714 4.340 -0.000 0.000 0.175 415 L C 0.761 177.549 176.870 -0.136 0.000 1.110 415 L CA -0.153 54.548 54.840 -0.232 0.000 0.862 415 L CB -0.163 41.616 42.059 -0.466 0.000 1.381 415 L HN 0.497 nan 8.230 nan 0.000 0.499 416 K N 0.000 120.290 120.400 -0.184 0.000 2.780 416 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 416 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 416 K CB 0.000 32.502 32.500 0.004 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543