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 1nba_1_B DATA FIRST_RESID 8 DATA SEQUENCE FNDIEARLAA VLEEAFEAGT SIYNERGFKR RIGYGNRPAV IHIDLANAWT DATA SEQUENCE QPGHPFSCPG METIIPNVQR INEAARAKGV PVFYTTNVYR NRDASSGTND DATA SEQUENCE MGLWYSKIPT ETLPADSYWA QIDDRIAPAD GEVVIEKNRA SAFPGTNLEL DATA SEQUENCE FLTSNRIDTL IVTGATAAGC VRHTVEDAIA KGFRPIIPRE TIGDRVPGVV DATA SEQUENCE QWNLYDIDNK FGDVESTDSV VQYLDALPQF EDTVPKTLSD PQPEVEAPAD DATA SEQUENCE PV 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.801 175.800 0.002 0.000 0.967 8 F CA 0.000 58.002 58.000 0.003 0.000 1.383 8 F CB 0.000 39.003 39.000 0.005 0.000 1.145 9 N N 1.295 120.111 118.700 0.193 0.000 4.104 9 N HA 0.029 4.769 4.740 -0.000 0.000 0.214 9 N C -0.482 175.071 175.510 0.072 0.000 1.270 9 N CA -0.388 52.731 53.050 0.115 0.000 0.894 9 N CB 2.731 41.268 38.487 0.083 0.000 1.495 9 N HN 0.872 nan 8.380 nan 0.000 0.506 10 D N 0.926 121.356 120.400 0.050 0.000 2.078 10 D HA -0.062 4.578 4.640 -0.000 0.000 0.193 10 D C 1.887 178.204 176.300 0.028 0.000 0.990 10 D CA 1.678 55.698 54.000 0.034 0.000 0.827 10 D CB 0.322 41.137 40.800 0.026 0.000 0.975 10 D HN 0.600 nan 8.370 nan 0.000 0.451 11 I N -1.335 119.251 120.570 0.026 0.000 2.406 11 I HA -0.016 4.153 4.170 -0.000 0.000 0.249 11 I C 2.043 178.169 176.117 0.016 0.000 1.122 11 I CA 0.602 61.914 61.300 0.021 0.000 1.431 11 I CB -0.495 37.520 38.000 0.025 0.000 1.087 11 I HN -0.176 nan 8.210 nan 0.000 0.424 12 E N 1.957 122.166 120.200 0.015 0.000 2.118 12 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 12 E C 2.414 179.009 176.600 -0.009 0.000 0.992 12 E CA 1.486 57.886 56.400 0.001 0.000 0.804 12 E CB -0.205 29.494 29.700 -0.002 0.000 0.741 12 E HN 0.689 nan 8.360 nan 0.000 0.458 13 A N 1.316 124.135 122.820 -0.002 0.000 1.877 13 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 13 A C 2.074 179.650 177.584 -0.013 0.000 1.186 13 A CA 1.157 53.188 52.037 -0.009 0.000 0.620 13 A CB -0.297 18.704 19.000 0.001 0.000 0.822 13 A HN 0.062 nan 8.150 nan 0.000 0.443 14 R N -1.230 119.265 120.500 -0.008 0.000 2.062 14 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 14 R C 2.187 178.473 176.300 -0.023 0.000 1.136 14 R CA 1.453 57.545 56.100 -0.014 0.000 0.948 14 R CB -0.701 29.595 30.300 -0.007 0.000 0.845 14 R HN 0.496 nan 8.270 nan 0.000 0.430 15 L N 0.996 122.212 121.223 -0.012 0.000 2.013 15 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 15 L C 2.269 179.114 176.870 -0.043 0.000 1.073 15 L CA 2.238 57.073 54.840 -0.009 0.000 0.753 15 L CB -0.685 41.385 42.059 0.020 0.000 0.890 15 L HN 0.160 nan 8.230 nan 0.000 0.432 16 A N -0.625 122.170 122.820 -0.042 0.000 1.877 16 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 16 A C 2.460 179.994 177.584 -0.083 0.000 1.186 16 A CA 2.063 54.067 52.037 -0.055 0.000 0.620 16 A CB -1.291 17.689 19.000 -0.033 0.000 0.822 16 A HN 0.624 nan 8.150 nan 0.000 0.443 17 A N -0.681 122.102 122.820 -0.063 0.000 1.877 17 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 17 A C 2.226 179.749 177.584 -0.101 0.000 1.186 17 A CA 1.954 53.952 52.037 -0.065 0.000 0.620 17 A CB -0.922 18.053 19.000 -0.041 0.000 0.822 17 A HN 0.436 nan 8.150 nan 0.000 0.443 18 V N -0.091 119.759 119.914 -0.107 0.000 2.453 18 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 18 V C 2.495 178.447 176.094 -0.236 0.000 1.048 18 V CA 1.469 63.691 62.300 -0.129 0.000 1.049 18 V CB -0.675 31.096 31.823 -0.088 0.000 0.672 18 V HN 0.536 nan 8.190 nan 0.000 0.457 19 L N 0.068 121.098 121.223 -0.321 0.000 2.083 19 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 19 L C 2.628 178.858 176.870 -1.067 0.000 1.083 19 L CA 2.017 56.434 54.840 -0.704 0.000 0.752 19 L CB -0.485 41.199 42.059 -0.624 0.000 0.899 19 L HN 0.457 nan 8.230 nan 0.000 0.433 20 E N 0.404 120.278 120.200 -0.543 0.000 2.085 20 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 20 E C 1.926 178.425 176.600 -0.168 0.000 0.994 20 E CA 1.542 57.788 56.400 -0.257 0.000 0.801 20 E CB 0.073 29.731 29.700 -0.070 0.000 0.743 20 E HN 0.526 nan 8.360 nan 0.000 0.453 21 E N 0.032 120.131 120.200 -0.167 0.000 2.077 21 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 21 E C 2.063 178.605 176.600 -0.096 0.000 0.989 21 E CA 0.894 57.238 56.400 -0.094 0.000 0.800 21 E CB -0.144 29.506 29.700 -0.082 0.000 0.746 21 E HN 0.360 nan 8.360 nan 0.000 0.452 22 A N 0.966 123.672 122.820 -0.190 0.000 1.933 22 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 22 A C 1.831 179.401 177.584 -0.023 0.000 1.175 22 A CA 1.086 53.041 52.037 -0.137 0.000 0.628 22 A CB -0.572 18.300 19.000 -0.214 0.000 0.814 22 A HN 0.143 nan 8.150 nan 0.000 0.444 23 F N 0.514 120.341 119.950 -0.205 0.000 2.186 23 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 23 F C 2.451 178.259 175.800 0.012 0.000 1.090 23 F CA 0.821 58.645 58.000 -0.293 0.000 1.307 23 F CB -0.939 37.861 39.000 -0.332 0.000 1.019 23 F HN 0.301 nan 8.300 nan 0.000 0.489 24 E N 0.277 120.591 120.200 0.190 0.000 2.058 24 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 24 E C 2.458 179.133 176.600 0.125 0.000 0.997 24 E CA 1.323 57.809 56.400 0.145 0.000 0.801 24 E CB -0.496 29.253 29.700 0.081 0.000 0.746 24 E HN 0.299 nan 8.360 nan 0.000 0.450 25 A N 1.240 124.110 122.820 0.084 0.000 1.865 25 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 25 A C 2.514 180.133 177.584 0.058 0.000 1.191 25 A CA 2.204 54.270 52.037 0.049 0.000 0.623 25 A CB -1.259 17.750 19.000 0.015 0.000 0.826 25 A HN 0.366 nan 8.150 nan 0.000 0.444 26 G N -1.470 107.403 108.800 0.121 0.000 2.418 26 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.217 26 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.217 26 G C 1.562 176.574 174.900 0.185 0.000 1.158 26 G CA 1.646 46.816 45.100 0.115 0.000 0.771 26 G HN 0.438 nan 8.290 nan 0.000 0.545 27 T N 1.294 116.050 114.554 0.338 0.000 2.788 27 T HA -0.111 4.238 4.350 -0.000 0.000 0.268 27 T C 2.854 177.663 174.700 0.181 0.000 1.044 27 T CA 1.529 63.815 62.100 0.309 0.000 1.139 27 T CB -0.252 68.776 68.868 0.266 0.000 0.867 27 T HN 0.275 nan 8.240 nan 0.000 0.454 28 S N 1.206 116.974 115.700 0.112 0.000 2.359 28 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 28 S C 2.041 176.662 174.600 0.036 0.000 1.035 28 S CA 1.057 59.297 58.200 0.066 0.000 1.018 28 S CB -0.447 62.778 63.200 0.041 0.000 0.876 28 S HN 0.438 nan 8.310 nan 0.000 0.448 29 I N 0.075 120.625 120.570 -0.033 0.000 2.179 29 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 29 I C 2.164 178.235 176.117 -0.076 0.000 1.088 29 I CA 1.427 62.661 61.300 -0.111 0.000 1.357 29 I CB -0.491 37.356 38.000 -0.254 0.000 1.051 29 I HN 0.237 nan 8.210 nan 0.000 0.409 30 Y N 1.280 121.553 120.300 -0.044 0.000 2.128 30 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 30 Y C 2.564 178.506 175.900 0.070 0.000 1.154 30 Y CA 1.344 59.416 58.100 -0.048 0.000 1.149 30 Y CB -0.904 37.513 38.460 -0.072 0.000 0.976 30 Y HN 0.230 nan 8.280 nan 0.000 0.505 31 N N 0.163 118.995 118.700 0.219 0.000 2.120 31 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 31 N C 1.704 177.284 175.510 0.117 0.000 1.024 31 N CA 1.484 54.620 53.050 0.143 0.000 0.852 31 N CB -0.360 38.188 38.487 0.101 0.000 1.003 31 N HN 0.493 nan 8.380 nan 0.000 0.424 32 E N 0.387 120.644 120.200 0.095 0.000 2.110 32 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 32 E C 1.741 178.399 176.600 0.096 0.000 0.988 32 E CA 0.809 57.252 56.400 0.071 0.000 0.804 32 E CB -0.042 29.684 29.700 0.044 0.000 0.745 32 E HN 0.330 nan 8.360 nan 0.000 0.458 33 R N -0.640 119.953 120.500 0.154 0.000 2.275 33 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 33 R C 1.071 177.514 176.300 0.238 0.000 0.989 33 R CA 0.573 56.807 56.100 0.223 0.000 1.016 33 R CB 0.442 30.936 30.300 0.323 0.000 0.918 33 R HN 0.260 nan 8.270 nan 0.000 0.473 34 G N 0.067 108.990 108.800 0.205 0.000 2.131 34 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.201 34 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.201 34 G C -0.053 174.867 174.900 0.032 0.000 1.000 34 G CA -0.503 44.643 45.100 0.077 0.000 0.680 34 G HN 0.119 nan 8.290 nan 0.000 0.514 35 F N -0.449 119.502 119.950 0.001 0.000 2.321 35 F HA 0.686 5.213 4.527 -0.000 0.000 0.318 35 F C 1.682 177.403 175.800 -0.132 0.000 1.129 35 F CA 0.089 58.041 58.000 -0.080 0.000 1.074 35 F CB 0.566 39.538 39.000 -0.046 0.000 1.432 35 F HN 0.110 nan 8.300 nan 0.000 0.502 36 K N 0.584 120.957 120.400 -0.044 0.000 3.117 36 K HA -0.196 4.124 4.320 -0.000 0.000 0.269 36 K C -0.431 176.115 176.600 -0.091 0.000 1.098 36 K CA 0.125 56.332 56.287 -0.133 0.000 0.785 36 K CB -0.558 31.867 32.500 -0.126 0.000 1.242 36 K HN 0.528 nan 8.250 nan 0.000 0.491 37 R N 0.584 121.023 120.500 -0.101 0.000 2.637 37 R HA 0.256 4.595 4.340 -0.000 0.000 0.269 37 R C 0.219 176.462 176.300 -0.096 0.000 1.089 37 R CA -0.597 55.451 56.100 -0.088 0.000 1.177 37 R CB 0.362 30.602 30.300 -0.100 0.000 1.091 37 R HN 0.064 nan 8.270 nan 0.000 0.540 38 R N 1.726 122.178 120.500 -0.080 0.000 2.221 38 R HA 0.128 4.468 4.340 -0.000 0.000 0.327 38 R C 1.133 177.376 176.300 -0.094 0.000 1.033 38 R CA -0.170 55.876 56.100 -0.090 0.000 0.887 38 R CB 0.700 30.957 30.300 -0.071 0.000 1.057 38 R HN 0.717 nan 8.270 nan 0.000 0.455 39 I N 1.143 121.645 120.570 -0.113 0.000 2.439 39 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 39 I C 0.610 176.667 176.117 -0.100 0.000 1.139 39 I CA 1.512 62.750 61.300 -0.103 0.000 1.438 39 I CB 0.142 38.081 38.000 -0.102 0.000 1.085 39 I HN 0.887 nan 8.210 nan 0.000 0.427 40 G N -0.744 107.968 108.800 -0.145 0.000 2.716 40 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.686 40 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.686 40 G C -0.776 174.029 174.900 -0.159 0.000 1.337 40 G CA -0.537 44.487 45.100 -0.125 0.000 0.829 40 G HN 0.190 nan 8.290 nan 0.000 0.599 41 Y N 0.818 121.043 120.300 -0.126 0.000 2.346 41 Y HA 0.463 5.013 4.550 -0.000 0.000 0.330 41 Y C 1.613 177.484 175.900 -0.048 0.000 1.178 41 Y CA 1.220 59.187 58.100 -0.221 0.000 1.331 41 Y CB 1.109 39.257 38.460 -0.521 0.000 1.253 41 Y HN 0.862 nan 8.280 nan 0.000 0.529 42 G N 1.400 110.304 108.800 0.174 0.000 2.574 42 G HA2 0.107 4.066 3.960 -0.000 0.000 0.248 42 G HA3 0.107 4.066 3.960 -0.000 0.000 0.248 42 G C 0.127 175.198 174.900 0.284 0.000 1.422 42 G CA -0.615 44.599 45.100 0.190 0.000 1.051 42 G HN 0.781 nan 8.290 nan 0.000 0.560 43 N N -1.711 117.119 118.700 0.215 0.000 2.348 43 N HA 0.112 4.852 4.740 -0.000 0.000 0.183 43 N C 0.814 176.420 175.510 0.160 0.000 1.094 43 N CA -0.120 53.038 53.050 0.180 0.000 0.885 43 N CB 0.735 39.277 38.487 0.091 0.000 1.065 43 N HN 0.215 nan 8.380 nan 0.000 0.472 44 R N 1.856 122.471 120.500 0.190 0.000 2.402 44 R HA 0.300 4.640 4.340 -0.000 0.000 0.290 44 R C -2.870 173.648 176.300 0.363 0.000 1.321 44 R CA -1.822 54.411 56.100 0.222 0.000 1.283 44 R CB 1.021 31.376 30.300 0.092 0.000 1.111 44 R HN -0.010 nan 8.270 nan 0.000 0.578 45 P HA 0.383 nan 4.420 nan 0.000 0.281 45 P C -1.332 176.081 177.300 0.188 0.000 1.264 45 P CA -0.453 62.832 63.100 0.309 0.000 0.824 45 P CB 2.035 33.962 31.700 0.378 0.000 1.092 46 A N 0.903 123.781 122.820 0.098 0.000 2.454 46 A HA 0.653 4.973 4.320 -0.000 0.000 0.302 46 A C -1.152 176.422 177.584 -0.015 0.000 1.079 46 A CA -0.702 51.346 52.037 0.018 0.000 0.731 46 A CB 1.423 20.470 19.000 0.078 0.000 1.299 46 A HN 0.284 nan 8.150 nan 0.000 0.413 47 V N 1.925 121.793 119.914 -0.077 0.000 2.513 47 V HA 0.575 4.695 4.120 -0.000 0.000 0.299 47 V C -0.517 175.398 176.094 -0.297 0.000 1.035 47 V CA -0.371 61.810 62.300 -0.199 0.000 0.889 47 V CB 1.527 33.200 31.823 -0.250 0.000 0.988 47 V HN 0.772 nan 8.190 nan 0.000 0.440 48 I N 3.860 124.199 120.570 -0.385 0.000 2.466 48 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 48 I C -0.980 174.832 176.117 -0.509 0.000 1.026 48 I CA -0.470 60.585 61.300 -0.408 0.000 1.078 48 I CB 1.429 39.244 38.000 -0.308 0.000 1.249 48 I HN 0.627 nan 8.210 nan 0.000 0.429 49 H N 8.211 127.096 119.070 -0.308 0.000 2.641 49 H HA 0.358 4.914 4.556 -0.000 0.000 0.295 49 H C -0.358 174.843 175.328 -0.211 0.000 1.070 49 H CA -0.571 55.301 56.048 -0.292 0.000 1.257 49 H CB 1.212 30.688 29.762 -0.477 0.000 1.393 49 H HN 0.359 nan 8.280 nan 0.000 0.464 50 I N 3.915 124.426 120.570 -0.099 0.000 2.363 50 I HA -0.054 4.116 4.170 -0.000 0.000 0.292 50 I C 0.316 176.280 176.117 -0.255 0.000 1.075 50 I CA -0.179 61.021 61.300 -0.165 0.000 1.333 50 I CB -0.118 37.792 38.000 -0.150 0.000 1.415 50 I HN 0.592 nan 8.210 nan 0.000 0.502 51 D N 4.847 125.041 120.400 -0.343 0.000 2.686 51 D HA -0.202 4.437 4.640 -0.000 0.000 0.235 51 D C 0.107 176.126 176.300 -0.469 0.000 1.160 51 D CA 0.564 54.168 54.000 -0.660 0.000 0.645 51 D CB -0.690 39.256 40.800 -1.422 0.000 1.039 51 D HN 0.264 nan 8.370 nan 0.000 0.423 52 L N 0.085 121.229 121.223 -0.131 0.000 2.796 52 L HA 0.452 4.792 4.340 -0.000 0.000 0.235 52 L C 0.937 177.857 176.870 0.082 0.000 1.344 52 L CA -0.297 54.549 54.840 0.011 0.000 1.245 52 L CB -0.085 41.986 42.059 0.021 0.000 1.556 52 L HN 0.242 nan 8.230 nan 0.000 0.423 53 A N -0.219 122.690 122.820 0.148 0.000 2.261 53 A HA 0.419 4.739 4.320 -0.000 0.000 0.323 53 A C 1.152 178.878 177.584 0.237 0.000 1.107 53 A CA -0.433 51.711 52.037 0.177 0.000 0.883 53 A CB 0.531 19.677 19.000 0.243 0.000 1.251 53 A HN 0.531 nan 8.150 nan 0.000 0.502 54 N N 0.073 118.805 118.700 0.053 0.000 2.149 54 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 54 N C 1.758 177.420 175.510 0.253 0.000 1.019 54 N CA 1.247 54.310 53.050 0.020 0.000 0.857 54 N CB -0.192 37.992 38.487 -0.505 0.000 0.997 54 N HN 0.736 nan 8.380 nan 0.000 0.426 55 A N 0.395 123.297 122.820 0.137 0.000 2.024 55 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 55 A C 1.496 178.879 177.584 -0.336 0.000 1.164 55 A CA 1.028 52.831 52.037 -0.391 0.000 0.643 55 A CB -0.496 17.750 19.000 -1.257 0.000 0.806 55 A HN 0.506 nan 8.150 nan 0.000 0.451 56 W N -0.935 120.402 121.300 0.061 0.000 2.735 56 W HA 0.011 4.671 4.660 -0.000 0.000 0.264 56 W C 2.282 178.864 176.519 0.105 0.000 1.233 56 W CA 1.053 58.463 57.345 0.108 0.000 1.408 56 W CB -0.600 28.914 29.460 0.090 0.000 1.038 56 W HN 0.495 nan 8.180 nan 0.000 0.603 57 T N -1.858 112.884 114.554 0.314 0.000 3.054 57 T HA 0.055 4.405 4.350 -0.000 0.000 0.259 57 T C 0.795 175.608 174.700 0.189 0.000 1.092 57 T CA 0.555 62.782 62.100 0.212 0.000 1.121 57 T CB 0.119 69.082 68.868 0.158 0.000 0.912 57 T HN -0.255 nan 8.240 nan 0.000 0.489 58 Q N 2.364 122.304 119.800 0.233 0.000 2.235 58 Q HA 0.458 4.798 4.340 -0.000 0.000 0.256 58 Q C -2.631 173.528 176.000 0.265 0.000 0.951 58 Q CA -2.769 53.197 55.803 0.271 0.000 0.890 58 Q CB 1.652 30.625 28.738 0.393 0.000 1.279 58 Q HN 0.256 nan 8.270 nan 0.000 0.444 59 P HA 0.162 nan 4.420 nan 0.000 0.274 59 P C 0.313 177.718 177.300 0.175 0.000 1.237 59 P CA 0.326 63.520 63.100 0.156 0.000 0.793 59 P CB 0.842 32.612 31.700 0.117 0.000 0.977 60 G N -0.785 108.058 108.800 0.071 0.000 2.201 60 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 60 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 60 G C 0.157 174.949 174.900 -0.181 0.000 0.994 60 G CA -0.151 44.959 45.100 0.016 0.000 0.644 60 G HN 0.853 nan 8.290 nan 0.000 0.508 61 H N 1.443 120.298 119.070 -0.359 0.000 2.502 61 H HA 0.429 4.985 4.556 -0.000 0.000 0.338 61 H C -1.396 173.748 175.328 -0.307 0.000 1.155 61 H CA -1.054 54.661 56.048 -0.555 0.000 1.237 61 H CB 2.430 31.736 29.762 -0.760 0.000 1.534 61 H HN -0.034 nan 8.280 nan 0.000 0.523 62 P HA -0.144 nan 4.420 nan 0.000 0.220 62 P C 0.617 177.749 177.300 -0.280 0.000 1.144 62 P CA 1.234 64.124 63.100 -0.350 0.000 0.800 62 P CB -0.026 31.438 31.700 -0.394 0.000 0.772 63 F N -0.589 119.274 119.950 -0.145 0.000 2.693 63 F HA 0.135 4.662 4.527 -0.000 0.000 0.303 63 F C 1.065 176.705 175.800 -0.267 0.000 1.097 63 F CA -0.169 57.652 58.000 -0.299 0.000 1.330 63 F CB -0.349 38.179 39.000 -0.788 0.000 1.067 63 F HN -0.283 nan 8.300 nan 0.000 0.565 64 S N 0.244 115.941 115.700 -0.006 0.000 2.549 64 S HA 0.135 4.604 4.470 -0.000 0.000 0.286 64 S C -0.039 174.621 174.600 0.100 0.000 1.314 64 S CA -0.493 57.741 58.200 0.057 0.000 1.062 64 S CB 0.387 63.621 63.200 0.056 0.000 0.865 64 S HN 0.150 nan 8.310 nan 0.000 0.498 65 C N 5.328 124.730 119.300 0.171 0.000 2.382 65 C HA 0.598 5.058 4.460 -0.000 0.000 0.327 65 C C -1.482 173.581 174.990 0.121 0.000 1.250 65 C CA -1.425 57.684 59.018 0.153 0.000 1.707 65 C CB 0.784 28.644 27.740 0.200 0.000 2.272 65 C HN 0.689 nan 8.230 nan 0.000 0.506 66 P HA 0.320 nan 4.420 nan 0.000 0.277 66 P C 0.642 177.989 177.300 0.078 0.000 1.276 66 P CA 0.807 63.957 63.100 0.084 0.000 0.788 66 P CB 0.480 32.224 31.700 0.074 0.000 1.114 67 G N -0.862 107.981 108.800 0.072 0.000 2.176 67 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 67 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 67 G C 1.092 176.027 174.900 0.059 0.000 0.979 67 G CA 0.404 45.538 45.100 0.057 0.000 0.641 67 G HN 0.346 nan 8.290 nan 0.000 0.530 68 M N 0.130 119.774 119.600 0.073 0.000 2.144 68 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 68 M C 2.058 178.392 176.300 0.056 0.000 1.067 68 M CA 2.211 57.553 55.300 0.070 0.000 1.095 68 M CB -0.911 31.741 32.600 0.087 0.000 1.365 68 M HN 0.400 nan 8.290 nan 0.000 0.406 69 E N -0.013 120.221 120.200 0.058 0.000 2.219 69 E HA -0.125 4.224 4.350 -0.000 0.000 0.198 69 E C 1.543 178.167 176.600 0.040 0.000 0.998 69 E CA 1.719 58.150 56.400 0.050 0.000 0.818 69 E CB 0.006 29.741 29.700 0.058 0.000 0.741 69 E HN 0.488 nan 8.360 nan 0.000 0.477 70 T N -0.898 113.678 114.554 0.036 0.000 3.023 70 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 70 T C 1.793 176.508 174.700 0.026 0.000 1.050 70 T CA 0.193 62.309 62.100 0.027 0.000 1.088 70 T CB 0.085 68.964 68.868 0.020 0.000 0.946 70 T HN 0.065 nan 8.240 nan 0.000 0.480 71 I N 1.038 121.626 120.570 0.030 0.000 2.193 71 I HA -0.051 4.118 4.170 -0.000 0.000 0.240 71 I C 2.229 178.356 176.117 0.017 0.000 1.084 71 I CA 1.264 62.580 61.300 0.027 0.000 1.365 71 I CB -0.274 37.747 38.000 0.035 0.000 1.064 71 I HN 0.144 nan 8.210 nan 0.000 0.410 72 I N 1.300 121.881 120.570 0.018 0.000 2.163 72 I HA -0.213 3.956 4.170 -0.000 0.000 0.243 72 I C -0.344 175.773 176.117 0.000 0.000 1.085 72 I CA 1.602 62.905 61.300 0.004 0.000 1.347 72 I CB -1.731 36.278 38.000 0.015 0.000 1.044 72 I HN 0.199 nan 8.210 nan 0.000 0.408 73 P HA -0.163 nan 4.420 nan 0.000 0.216 73 P C 0.981 178.287 177.300 0.010 0.000 1.150 73 P CA 1.620 64.726 63.100 0.010 0.000 0.837 73 P CB -0.281 31.427 31.700 0.015 0.000 0.786 74 N N -0.367 118.341 118.700 0.013 0.000 2.270 74 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 74 N C 1.872 177.393 175.510 0.018 0.000 1.016 74 N CA 0.776 53.837 53.050 0.020 0.000 0.870 74 N CB -0.574 37.928 38.487 0.025 0.000 0.979 74 N HN 0.040 nan 8.380 nan 0.000 0.431 75 V N 1.869 121.783 119.914 -0.000 0.000 2.358 75 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 75 V C 2.296 178.369 176.094 -0.034 0.000 1.047 75 V CA 1.491 63.774 62.300 -0.029 0.000 1.035 75 V CB -0.480 31.276 31.823 -0.112 0.000 0.658 75 V HN 0.292 nan 8.190 nan 0.000 0.452 76 Q N -0.411 119.373 119.800 -0.027 0.000 2.124 76 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 76 Q C 2.475 178.478 176.000 0.004 0.000 0.977 76 Q CA 1.513 57.307 55.803 -0.014 0.000 0.850 76 Q CB -0.221 28.512 28.738 -0.008 0.000 0.901 76 Q HN 0.585 nan 8.270 nan 0.000 0.429 77 R N 0.221 120.728 120.500 0.012 0.000 2.081 77 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 77 R C 2.215 178.531 176.300 0.027 0.000 1.131 77 R CA 1.262 57.373 56.100 0.018 0.000 0.960 77 R CB -0.301 30.013 30.300 0.022 0.000 0.856 77 R HN 0.276 nan 8.270 nan 0.000 0.436 78 I N 0.958 121.553 120.570 0.041 0.000 2.202 78 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 78 I C 1.868 178.015 176.117 0.051 0.000 1.091 78 I CA 1.031 62.366 61.300 0.058 0.000 1.368 78 I CB -0.317 37.737 38.000 0.089 0.000 1.058 78 I HN 0.154 nan 8.210 nan 0.000 0.410 79 N N 0.759 119.493 118.700 0.056 0.000 2.043 79 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 79 N C 1.762 177.285 175.510 0.020 0.000 1.037 79 N CA 1.406 54.486 53.050 0.050 0.000 0.851 79 N CB -0.342 38.170 38.487 0.042 0.000 1.027 79 N HN 0.366 nan 8.380 nan 0.000 0.422 80 E N 0.231 120.439 120.200 0.013 0.000 2.097 80 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 80 E C 1.694 178.293 176.600 -0.002 0.000 1.000 80 E CA 1.292 57.694 56.400 0.004 0.000 0.804 80 E CB -0.049 29.653 29.700 0.004 0.000 0.740 80 E HN 0.359 nan 8.360 nan 0.000 0.454 81 A N 1.143 123.964 122.820 0.002 0.000 1.873 81 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 81 A C 2.406 179.978 177.584 -0.019 0.000 1.186 81 A CA 1.771 53.803 52.037 -0.008 0.000 0.616 81 A CB -0.790 18.209 19.000 -0.001 0.000 0.823 81 A HN 0.410 nan 8.150 nan 0.000 0.442 82 A N 0.917 123.728 122.820 -0.014 0.000 1.877 82 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 82 A C 2.197 179.752 177.584 -0.048 0.000 1.186 82 A CA 1.747 53.764 52.037 -0.033 0.000 0.620 82 A CB -0.567 18.410 19.000 -0.038 0.000 0.822 82 A HN 0.692 nan 8.150 nan 0.000 0.443 83 R N -0.532 119.945 120.500 -0.038 0.000 2.280 83 R HA 0.261 4.601 4.340 -0.000 0.000 0.207 83 R C 1.846 178.127 176.300 -0.031 0.000 1.043 83 R CA 0.999 57.073 56.100 -0.043 0.000 1.006 83 R CB -0.485 29.796 30.300 -0.032 0.000 0.885 83 R HN 0.313 nan 8.270 nan 0.000 0.467 84 A N 1.664 124.469 122.820 -0.024 0.000 2.067 84 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 84 A C 1.456 179.030 177.584 -0.016 0.000 1.158 84 A CA 0.862 52.887 52.037 -0.019 0.000 0.661 84 A CB 0.039 19.027 19.000 -0.019 0.000 0.801 84 A HN 0.095 nan 8.150 nan 0.000 0.452 85 K N -1.411 118.979 120.400 -0.017 0.000 2.358 85 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 85 K C 0.897 177.520 176.600 0.037 0.000 1.030 85 K CA 0.601 56.891 56.287 0.006 0.000 1.097 85 K CB 0.197 32.698 32.500 0.001 0.000 0.862 85 K HN 0.685 nan 8.250 nan 0.000 0.534 86 G N 1.804 110.599 108.800 -0.009 0.000 2.176 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 86 G C 0.134 174.941 174.900 -0.155 0.000 1.024 86 G CA 0.179 45.260 45.100 -0.031 0.000 0.755 86 G HN 0.109 nan 8.290 nan 0.000 0.507 87 V N 1.271 121.061 119.914 -0.207 0.000 2.572 87 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 87 V C -1.161 174.642 176.094 -0.485 0.000 1.039 87 V CA -1.027 61.014 62.300 -0.431 0.000 1.055 87 V CB 1.187 32.904 31.823 -0.177 0.000 0.969 87 V HN 0.208 nan 8.190 nan 0.000 0.482 88 P HA 0.144 nan 4.420 nan 0.000 0.264 88 P C -0.881 176.139 177.300 -0.468 0.000 1.193 88 P CA 0.196 62.951 63.100 -0.575 0.000 0.763 88 P CB 0.453 31.840 31.700 -0.522 0.000 0.810 89 V N 5.035 124.621 119.914 -0.547 0.000 2.540 89 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 89 V C -0.412 175.367 176.094 -0.526 0.000 1.035 89 V CA -0.327 61.744 62.300 -0.382 0.000 0.873 89 V CB 1.102 32.815 31.823 -0.184 0.000 0.992 89 V HN 0.340 nan 8.190 nan 0.000 0.428 90 F N 3.419 123.173 119.950 -0.327 0.000 2.546 90 F HA 0.748 5.275 4.527 -0.000 0.000 0.320 90 F C -0.626 175.034 175.800 -0.234 0.000 1.076 90 F CA -0.833 57.020 58.000 -0.245 0.000 0.928 90 F CB 1.857 40.647 39.000 -0.351 0.000 1.189 90 F HN 0.308 nan 8.300 nan 0.000 0.465 91 Y N -0.300 120.018 120.300 0.029 0.000 2.462 91 Y HA 0.592 5.142 4.550 -0.000 0.000 0.346 91 Y C 0.145 176.015 175.900 -0.050 0.000 0.976 91 Y CA -1.247 56.860 58.100 0.011 0.000 1.044 91 Y CB 2.318 40.781 38.460 0.005 0.000 1.230 91 Y HN 0.605 nan 8.280 nan 0.000 0.455 92 T N -1.620 112.958 114.554 0.040 0.000 2.912 92 T HA 0.685 5.035 4.350 -0.000 0.000 0.288 92 T C -0.596 174.052 174.700 -0.087 0.000 1.030 92 T CA -0.840 61.229 62.100 -0.052 0.000 1.020 92 T CB 1.934 70.721 68.868 -0.135 0.000 1.056 92 T HN 0.594 nan 8.240 nan 0.000 0.480 93 T N 1.276 115.777 114.554 -0.087 0.000 2.881 93 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 93 T C -1.103 173.552 174.700 -0.076 0.000 1.000 93 T CA -0.753 61.297 62.100 -0.084 0.000 0.978 93 T CB 0.943 69.806 68.868 -0.008 0.000 0.997 93 T HN 0.787 nan 8.240 nan 0.000 0.443 94 N N 3.860 122.540 118.700 -0.034 0.000 2.558 94 N HA 0.538 5.278 4.740 -0.000 0.000 0.233 94 N C -0.605 174.861 175.510 -0.074 0.000 1.038 94 N CA -0.419 52.629 53.050 -0.004 0.000 0.934 94 N CB 0.444 39.026 38.487 0.160 0.000 1.175 94 N HN 0.561 nan 8.380 nan 0.000 0.512 95 V N 0.286 120.008 119.914 -0.320 0.000 3.159 95 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 95 V C -1.358 174.376 176.094 -0.600 0.000 1.190 95 V CA -0.989 61.125 62.300 -0.310 0.000 1.037 95 V CB 1.213 32.990 31.823 -0.076 0.000 1.060 95 V HN 0.297 nan 8.190 nan 0.000 0.437 96 Y N 0.788 121.132 120.300 0.074 0.000 2.462 96 Y HA 0.703 5.253 4.550 -0.000 0.000 0.346 96 Y C 1.167 177.101 175.900 0.056 0.000 0.976 96 Y CA -1.006 57.137 58.100 0.071 0.000 1.044 96 Y CB 2.432 40.938 38.460 0.076 0.000 1.230 96 Y HN 0.495 nan 8.280 nan 0.000 0.455 97 R N 0.828 121.432 120.500 0.174 0.000 2.140 97 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 97 R C -0.243 176.123 176.300 0.111 0.000 1.059 97 R CA 0.444 56.611 56.100 0.112 0.000 1.000 97 R CB 0.107 30.454 30.300 0.077 0.000 0.910 97 R HN 0.692 nan 8.270 nan 0.000 0.455 98 N N 0.938 119.713 118.700 0.126 0.000 2.617 98 N HA 0.158 4.898 4.740 -0.000 0.000 0.263 98 N C -0.377 175.160 175.510 0.045 0.000 1.074 98 N CA -0.220 52.872 53.050 0.071 0.000 0.841 98 N CB 0.851 39.367 38.487 0.048 0.000 1.221 98 N HN -0.133 nan 8.380 nan 0.000 0.529 99 R N 1.374 121.894 120.500 0.032 0.000 2.547 99 R HA 0.040 4.380 4.340 -0.000 0.000 0.258 99 R C -0.688 175.551 176.300 -0.101 0.000 1.115 99 R CA -0.063 56.018 56.100 -0.033 0.000 1.152 99 R CB -0.175 30.142 30.300 0.027 0.000 1.221 99 R HN 0.431 nan 8.270 nan 0.000 0.539 100 D N -0.138 120.203 120.400 -0.098 0.000 2.454 100 D HA 0.172 4.812 4.640 -0.000 0.000 0.225 100 D C 0.804 176.990 176.300 -0.191 0.000 1.081 100 D CA -0.416 53.512 54.000 -0.120 0.000 0.864 100 D CB 1.321 42.086 40.800 -0.057 0.000 1.040 100 D HN 0.105 nan 8.370 nan 0.000 0.517 101 A N 2.828 125.437 122.820 -0.352 0.000 2.234 101 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 101 A C 1.765 179.234 177.584 -0.192 0.000 1.167 101 A CA 1.471 53.250 52.037 -0.430 0.000 0.698 101 A CB -0.376 18.101 19.000 -0.871 0.000 0.779 101 A HN 0.539 nan 8.150 nan 0.000 0.475 102 S N -1.547 114.084 115.700 -0.114 0.000 2.556 102 S HA 0.245 4.714 4.470 -0.000 0.000 0.216 102 S C 0.712 175.289 174.600 -0.038 0.000 0.970 102 S CA 0.331 58.499 58.200 -0.054 0.000 0.912 102 S CB -0.230 62.952 63.200 -0.030 0.000 0.790 102 S HN 0.341 nan 8.310 nan 0.000 0.504 103 S N 0.421 116.092 115.700 -0.048 0.000 2.585 103 S HA 0.594 5.063 4.470 -0.000 0.000 0.277 103 S C 1.244 175.833 174.600 -0.018 0.000 1.241 103 S CA -0.231 57.953 58.200 -0.026 0.000 1.041 103 S CB 1.041 64.227 63.200 -0.023 0.000 0.987 103 S HN 0.404 nan 8.310 nan 0.000 0.512 104 G N 1.357 110.154 108.800 -0.005 0.000 2.679 104 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.212 104 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.212 104 G C 0.905 175.811 174.900 0.010 0.000 1.137 104 G CA 0.864 45.966 45.100 0.004 0.000 0.787 104 G HN 0.841 nan 8.290 nan 0.000 0.534 105 T N -1.279 113.281 114.554 0.010 0.000 3.129 105 T HA 0.164 4.514 4.350 -0.000 0.000 0.267 105 T C 0.528 175.243 174.700 0.025 0.000 1.018 105 T CA -0.459 61.653 62.100 0.020 0.000 0.903 105 T CB -0.230 68.650 68.868 0.021 0.000 1.067 105 T HN 0.367 nan 8.240 nan 0.000 0.549 106 N N 1.926 120.631 118.700 0.008 0.000 2.508 106 N HA 0.168 4.907 4.740 -0.000 0.000 0.264 106 N C 0.117 175.652 175.510 0.043 0.000 1.216 106 N CA -0.270 52.781 53.050 0.002 0.000 0.943 106 N CB 0.670 39.117 38.487 -0.066 0.000 1.113 106 N HN 0.182 nan 8.380 nan 0.000 0.447 107 D N 1.713 122.172 120.400 0.098 0.000 2.462 107 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 107 D C 0.661 177.115 176.300 0.257 0.000 1.173 107 D CA 0.102 54.215 54.000 0.187 0.000 0.831 107 D CB -0.212 40.731 40.800 0.238 0.000 1.001 107 D HN 0.622 nan 8.370 nan 0.000 0.499 108 M N 0.131 119.754 119.600 0.039 0.000 2.501 108 M HA 0.230 4.710 4.480 -0.000 0.000 0.261 108 M C 1.437 177.797 176.300 0.102 0.000 1.129 108 M CA 0.669 55.894 55.300 -0.125 0.000 1.126 108 M CB 0.054 32.439 32.600 -0.359 0.000 1.359 108 M HN 0.198 nan 8.290 nan 0.000 0.471 109 G N 1.761 110.618 108.800 0.094 0.000 2.614 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.303 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.303 109 G C 0.350 175.353 174.900 0.171 0.000 1.270 109 G CA 0.202 45.377 45.100 0.125 0.000 0.988 109 G HN 0.403 nan 8.290 nan 0.000 0.551 110 L N -0.938 120.401 121.223 0.194 0.000 2.558 110 L HA 0.186 4.526 4.340 -0.000 0.000 0.225 110 L C 2.300 179.361 176.870 0.319 0.000 1.128 110 L CA 0.233 55.204 54.840 0.219 0.000 0.868 110 L CB -0.098 42.055 42.059 0.157 0.000 1.006 110 L HN 0.557 nan 8.230 nan 0.000 0.454 111 W N -0.023 121.352 121.300 0.125 0.000 2.465 111 W HA -0.233 4.427 4.660 -0.000 0.000 0.268 111 W C 2.434 179.026 176.519 0.122 0.000 1.242 111 W CA 0.778 58.200 57.345 0.130 0.000 1.248 111 W CB -0.440 29.123 29.460 0.172 0.000 1.118 111 W HN 0.267 nan 8.180 nan 0.000 0.587 112 Y N 0.589 120.948 120.300 0.099 0.000 2.256 112 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 112 Y C 2.211 178.109 175.900 -0.003 0.000 1.155 112 Y CA 2.257 60.341 58.100 -0.026 0.000 1.203 112 Y CB -0.666 37.763 38.460 -0.051 0.000 0.980 112 Y HN -0.241 nan 8.280 nan 0.000 0.530 113 S N 0.021 115.721 115.700 0.000 0.000 2.603 113 S HA -0.015 4.454 4.470 -0.000 0.000 0.229 113 S C 1.508 176.070 174.600 -0.063 0.000 0.972 113 S CA 0.554 58.705 58.200 -0.082 0.000 0.935 113 S CB -0.093 63.139 63.200 0.055 0.000 0.769 113 S HN 0.384 nan 8.310 nan 0.000 0.536 114 K N 0.176 120.546 120.400 -0.050 0.000 2.567 114 K HA 0.346 4.666 4.320 -0.000 0.000 0.199 114 K C 0.511 177.025 176.600 -0.144 0.000 1.412 114 K CA 0.414 56.680 56.287 -0.035 0.000 1.020 114 K CB 0.521 33.098 32.500 0.128 0.000 1.487 114 K HN 0.440 nan 8.250 nan 0.000 0.531 115 I N -0.690 119.725 120.570 -0.259 0.000 3.002 115 I HA 0.469 4.639 4.170 -0.000 0.000 0.310 115 I C -2.534 173.452 176.117 -0.217 0.000 1.087 115 I CA -2.552 58.567 61.300 -0.302 0.000 1.017 115 I CB 2.571 40.290 38.000 -0.468 0.000 1.226 115 I HN -0.222 nan 8.210 nan 0.000 0.443 116 P HA 0.070 nan 4.420 nan 0.000 0.230 116 P C 0.859 178.253 177.300 0.156 0.000 1.791 116 P CA -0.130 62.955 63.100 -0.025 0.000 1.020 116 P CB -0.196 31.454 31.700 -0.084 0.000 1.977 117 T N -0.653 113.946 114.554 0.076 0.000 2.803 117 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 117 T C 1.247 175.970 174.700 0.039 0.000 1.052 117 T CA 1.394 63.505 62.100 0.017 0.000 1.136 117 T CB -0.706 67.985 68.868 -0.296 0.000 0.864 117 T HN 0.183 nan 8.240 nan 0.000 0.467 118 E N 2.375 122.626 120.200 0.085 0.000 2.396 118 E HA -0.061 4.289 4.350 -0.000 0.000 0.200 118 E C 2.016 178.680 176.600 0.106 0.000 1.023 118 E CA 1.285 57.739 56.400 0.089 0.000 0.857 118 E CB -1.312 28.454 29.700 0.109 0.000 0.775 118 E HN 0.858 nan 8.360 nan 0.000 0.525 119 T N -1.767 112.860 114.554 0.123 0.000 3.144 119 T HA 0.185 4.535 4.350 -0.000 0.000 0.249 119 T C 0.502 175.321 174.700 0.198 0.000 1.089 119 T CA -0.167 61.995 62.100 0.104 0.000 0.989 119 T CB -0.213 68.650 68.868 -0.008 0.000 0.992 119 T HN 0.079 nan 8.240 nan 0.000 0.540 120 L N 2.147 123.477 121.223 0.178 0.000 2.506 120 L HA 0.448 4.788 4.340 -0.000 0.000 0.247 120 L C -2.811 174.172 176.870 0.188 0.000 1.141 120 L CA -2.336 52.572 54.840 0.112 0.000 0.973 120 L CB 1.057 43.120 42.059 0.006 0.000 1.319 120 L HN -0.038 nan 8.230 nan 0.000 0.455 121 P HA 0.186 nan 4.420 nan 0.000 0.279 121 P C -0.185 177.185 177.300 0.117 0.000 1.239 121 P CA -0.256 62.941 63.100 0.162 0.000 0.789 121 P CB 1.094 32.892 31.700 0.163 0.000 0.933 122 A N 2.555 125.427 122.820 0.088 0.000 2.445 122 A HA 0.205 4.525 4.320 -0.000 0.000 0.242 122 A C 0.616 178.231 177.584 0.052 0.000 1.075 122 A CA 0.079 52.145 52.037 0.047 0.000 0.777 122 A CB -0.709 18.310 19.000 0.032 0.000 1.013 122 A HN 0.712 nan 8.150 nan 0.000 0.493 123 D N -0.145 120.275 120.400 0.034 0.000 2.837 123 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 123 D C 0.377 176.702 176.300 0.041 0.000 1.152 123 D CA 1.582 55.598 54.000 0.027 0.000 0.736 123 D CB -1.712 39.102 40.800 0.023 0.000 1.084 123 D HN 0.832 nan 8.370 nan 0.000 0.429 124 S N -1.161 114.578 115.700 0.064 0.000 2.745 124 S HA 0.440 4.910 4.470 -0.000 0.000 0.292 124 S C 1.012 175.625 174.600 0.021 0.000 1.133 124 S CA -0.767 57.482 58.200 0.082 0.000 0.998 124 S CB 1.575 64.887 63.200 0.187 0.000 1.087 124 S HN 0.126 nan 8.310 nan 0.000 0.551 125 Y N 0.432 120.611 120.300 -0.201 0.000 2.151 125 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 125 Y C 1.645 177.363 175.900 -0.304 0.000 1.166 125 Y CA 1.585 59.479 58.100 -0.344 0.000 1.163 125 Y CB -0.574 37.528 38.460 -0.598 0.000 0.974 125 Y HN 0.758 nan 8.280 nan 0.000 0.511 126 W N -0.211 121.044 121.300 -0.075 0.000 2.421 126 W HA -0.095 4.565 4.660 -0.000 0.000 0.270 126 W C 2.454 178.845 176.519 -0.213 0.000 1.233 126 W CA 0.859 58.073 57.345 -0.219 0.000 1.226 126 W CB -0.325 29.031 29.460 -0.173 0.000 1.121 126 W HN 0.175 nan 8.180 nan 0.000 0.579 127 A N -0.585 122.260 122.820 0.041 0.000 2.178 127 A HA 0.014 4.334 4.320 -0.000 0.000 0.211 127 A C 1.124 178.694 177.584 -0.022 0.000 1.157 127 A CA 0.271 52.330 52.037 0.038 0.000 0.780 127 A CB -0.252 18.770 19.000 0.036 0.000 0.828 127 A HN 0.012 nan 8.150 nan 0.000 0.476 128 Q N 0.625 120.352 119.800 -0.120 0.000 2.327 128 Q HA 0.264 4.603 4.340 -0.000 0.000 0.254 128 Q C -0.133 175.792 176.000 -0.124 0.000 0.952 128 Q CA -0.347 55.373 55.803 -0.139 0.000 0.884 128 Q CB 0.787 29.408 28.738 -0.195 0.000 1.224 128 Q HN 0.251 nan 8.270 nan 0.000 0.422 129 I N 1.859 122.359 120.570 -0.117 0.000 2.752 129 I HA -0.097 4.073 4.170 -0.000 0.000 0.287 129 I C 1.018 177.071 176.117 -0.106 0.000 1.188 129 I CA 0.061 61.300 61.300 -0.102 0.000 1.427 129 I CB -0.088 37.778 38.000 -0.223 0.000 1.365 129 I HN 0.584 nan 8.210 nan 0.000 0.585 130 D N 5.155 125.523 120.400 -0.053 0.000 2.493 130 D HA -0.106 4.534 4.640 -0.000 0.000 0.240 130 D C 0.726 176.995 176.300 -0.052 0.000 1.142 130 D CA -0.078 53.895 54.000 -0.045 0.000 0.872 130 D CB 0.976 41.781 40.800 0.009 0.000 1.173 130 D HN 0.376 nan 8.370 nan 0.000 0.467 131 D N 3.887 124.260 120.400 -0.045 0.000 2.149 131 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 131 D C 1.814 178.097 176.300 -0.028 0.000 1.001 131 D CA 1.138 55.115 54.000 -0.037 0.000 0.849 131 D CB 0.014 40.806 40.800 -0.013 0.000 0.939 131 D HN 0.530 nan 8.370 nan 0.000 0.449 132 R N 0.193 120.686 120.500 -0.011 0.000 2.241 132 R HA -0.033 4.307 4.340 -0.000 0.000 0.224 132 R C 1.473 177.766 176.300 -0.012 0.000 1.101 132 R CA 0.716 56.813 56.100 -0.006 0.000 0.995 132 R CB -0.116 30.188 30.300 0.006 0.000 0.870 132 R HN 0.392 nan 8.270 nan 0.000 0.463 133 I N -4.176 116.384 120.570 -0.017 0.000 3.376 133 I HA 0.419 4.589 4.170 -0.000 0.000 0.326 133 I C -0.160 175.945 176.117 -0.019 0.000 1.538 133 I CA -0.874 60.425 61.300 -0.001 0.000 0.989 133 I CB 0.688 38.688 38.000 -0.000 0.000 1.413 133 I HN -0.213 nan 8.210 nan 0.000 0.547 134 A N 2.389 125.160 122.820 -0.081 0.000 2.587 134 A HA 0.310 4.630 4.320 -0.000 0.000 0.233 134 A C -2.155 175.296 177.584 -0.220 0.000 1.049 134 A CA -0.390 51.544 52.037 -0.171 0.000 0.754 134 A CB -0.741 18.187 19.000 -0.120 0.000 0.977 134 A HN 0.322 nan 8.150 nan 0.000 0.509 135 P HA 0.275 nan 4.420 nan 0.000 0.264 135 P C 0.055 177.263 177.300 -0.153 0.000 1.193 135 P CA 0.611 63.486 63.100 -0.375 0.000 0.763 135 P CB 0.641 32.035 31.700 -0.510 0.000 0.810 136 A N 3.342 126.123 122.820 -0.065 0.000 2.280 136 A HA 0.184 4.504 4.320 -0.000 0.000 0.268 136 A C 0.151 177.694 177.584 -0.069 0.000 1.111 136 A CA -0.499 51.505 52.037 -0.054 0.000 0.814 136 A CB 0.068 19.050 19.000 -0.029 0.000 1.093 136 A HN 0.491 nan 8.150 nan 0.000 0.498 137 D N -0.258 120.106 120.400 -0.060 0.000 2.390 137 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 137 D C 1.100 177.357 176.300 -0.071 0.000 1.144 137 D CA 1.764 55.728 54.000 -0.061 0.000 0.880 137 D CB 0.926 41.698 40.800 -0.046 0.000 1.182 137 D HN 1.034 nan 8.370 nan 0.000 0.451 138 G N 2.789 111.541 108.800 -0.079 0.000 2.195 138 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 138 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 138 G C 0.242 175.044 174.900 -0.164 0.000 0.984 138 G CA -0.193 44.848 45.100 -0.100 0.000 0.633 138 G HN 0.559 nan 8.290 nan 0.000 0.525 139 E N -0.006 120.102 120.200 -0.153 0.000 2.343 139 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 139 E C -0.008 176.478 176.600 -0.190 0.000 1.047 139 E CA -0.511 55.771 56.400 -0.196 0.000 0.874 139 E CB 2.049 31.724 29.700 -0.041 0.000 1.033 139 E HN 0.112 nan 8.360 nan 0.000 0.409 140 V N 3.049 122.790 119.914 -0.287 0.000 2.427 140 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 140 V C -0.087 176.011 176.094 0.007 0.000 1.034 140 V CA -0.693 61.510 62.300 -0.162 0.000 0.893 140 V CB 1.602 33.245 31.823 -0.299 0.000 0.982 140 V HN 0.380 nan 8.190 nan 0.000 0.452 141 V N 6.558 126.477 119.914 0.009 0.000 2.370 141 V HA 0.459 4.578 4.120 -0.000 0.000 0.279 141 V C -0.058 176.060 176.094 0.040 0.000 1.029 141 V CA -0.297 62.022 62.300 0.031 0.000 0.870 141 V CB 1.477 33.269 31.823 -0.051 0.000 0.984 141 V HN 0.648 nan 8.190 nan 0.000 0.451 142 I N 4.538 125.134 120.570 0.043 0.000 2.354 142 I HA 0.375 4.544 4.170 -0.000 0.000 0.292 142 I C 0.262 176.369 176.117 -0.016 0.000 0.989 142 I CA -0.417 60.897 61.300 0.022 0.000 1.188 142 I CB 1.550 39.548 38.000 -0.002 0.000 1.342 142 I HN 0.601 nan 8.210 nan 0.000 0.457 143 E N 7.411 127.599 120.200 -0.020 0.000 2.167 143 E HA 0.259 4.609 4.350 -0.000 0.000 0.284 143 E C -0.791 175.771 176.600 -0.063 0.000 1.016 143 E CA -0.617 55.755 56.400 -0.048 0.000 0.817 143 E CB 1.222 30.895 29.700 -0.045 0.000 1.080 143 E HN 0.474 nan 8.360 nan 0.000 0.397 144 K N 1.577 121.925 120.400 -0.086 0.000 2.281 144 K HA 0.413 4.733 4.320 -0.000 0.000 0.242 144 K C -0.167 176.382 176.600 -0.085 0.000 0.971 144 K CA -0.777 55.467 56.287 -0.072 0.000 0.834 144 K CB 1.520 33.975 32.500 -0.075 0.000 1.181 144 K HN 0.257 nan 8.250 nan 0.000 0.435 145 N N -0.478 118.217 118.700 -0.008 0.000 2.197 145 N HA 0.093 4.833 4.740 -0.000 0.000 0.201 145 N C -0.529 175.162 175.510 0.301 0.000 1.148 145 N CA -0.369 52.747 53.050 0.110 0.000 0.883 145 N CB 0.510 39.120 38.487 0.205 0.000 1.012 145 N HN 0.244 nan 8.380 nan 0.000 0.507 146 R N -0.162 120.389 120.500 0.086 0.000 2.905 146 R HA 0.495 4.834 4.340 -0.000 0.000 0.260 146 R C 0.539 176.648 176.300 -0.318 0.000 1.086 146 R CA -0.573 55.396 56.100 -0.219 0.000 0.978 146 R CB 0.272 30.437 30.300 -0.225 0.000 1.215 146 R HN -0.080 nan 8.270 nan 0.000 0.480 147 A N 0.680 123.054 122.820 -0.742 0.000 1.865 147 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 147 A C 1.110 178.646 177.584 -0.081 0.000 1.191 147 A CA 1.864 53.792 52.037 -0.182 0.000 0.623 147 A CB -0.404 18.582 19.000 -0.022 0.000 0.826 147 A HN 0.555 nan 8.150 nan 0.000 0.444 148 S N -1.162 114.379 115.700 -0.266 0.000 2.564 148 S HA 0.412 4.882 4.470 -0.000 0.000 0.278 148 S C 1.163 175.632 174.600 -0.218 0.000 1.333 148 S CA 0.053 58.041 58.200 -0.353 0.000 1.048 148 S CB 1.147 63.888 63.200 -0.765 0.000 0.900 148 S HN 0.935 nan 8.310 nan 0.000 0.505 149 A N 4.258 126.947 122.820 -0.219 0.000 2.178 149 A HA 0.097 4.416 4.320 -0.000 0.000 0.218 149 A C 1.351 178.711 177.584 -0.372 0.000 1.157 149 A CA 1.043 52.892 52.037 -0.314 0.000 0.689 149 A CB -0.639 18.095 19.000 -0.443 0.000 0.787 149 A HN 0.840 nan 8.150 nan 0.000 0.465 150 F N 0.881 120.720 119.950 -0.186 0.000 2.123 150 F HA 0.089 4.615 4.527 -0.000 0.000 0.289 150 F C -1.131 174.603 175.800 -0.109 0.000 1.099 150 F CA -0.059 57.859 58.000 -0.137 0.000 1.234 150 F CB -1.062 37.867 39.000 -0.120 0.000 1.034 150 F HN 0.054 nan 8.300 nan 0.000 0.479 151 P HA 0.043 nan 4.420 nan 0.000 0.261 151 P C 0.669 177.973 177.300 0.006 0.000 1.183 151 P CA 1.522 64.633 63.100 0.018 0.000 0.761 151 P CB 0.534 32.223 31.700 -0.018 0.000 0.785 152 G N 2.037 110.851 108.800 0.022 0.000 2.162 152 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 152 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 152 G C 0.301 175.208 174.900 0.011 0.000 0.976 152 G CA 0.622 45.734 45.100 0.020 0.000 0.655 152 G HN 0.925 nan 8.290 nan 0.000 0.533 153 T N -2.726 111.830 114.554 0.003 0.000 2.883 153 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 153 T C 0.888 175.595 174.700 0.012 0.000 1.041 153 T CA 0.104 62.201 62.100 -0.005 0.000 1.007 153 T CB 1.273 70.108 68.868 -0.055 0.000 1.220 153 T HN 0.585 nan 8.240 nan 0.000 0.552 154 N N -0.079 118.639 118.700 0.031 0.000 2.251 154 N HA 0.120 4.860 4.740 -0.000 0.000 0.217 154 N C 1.471 177.039 175.510 0.097 0.000 1.124 154 N CA -0.375 52.688 53.050 0.023 0.000 0.843 154 N CB 0.094 38.550 38.487 -0.051 0.000 1.024 154 N HN 0.345 nan 8.380 nan 0.000 0.501 155 L N 1.487 122.723 121.223 0.022 0.000 2.042 155 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 155 L C 2.325 179.162 176.870 -0.055 0.000 1.076 155 L CA 1.835 56.592 54.840 -0.137 0.000 0.749 155 L CB -0.487 41.211 42.059 -0.601 0.000 0.893 155 L HN 0.260 nan 8.230 nan 0.000 0.432 156 E N -0.851 119.411 120.200 0.103 0.000 2.150 156 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 156 E C 2.218 178.892 176.600 0.123 0.000 0.985 156 E CA 0.885 57.418 56.400 0.223 0.000 0.814 156 E CB -0.092 29.810 29.700 0.337 0.000 0.752 156 E HN 0.590 nan 8.360 nan 0.000 0.466 157 L N -0.205 121.049 121.223 0.051 0.000 2.046 157 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 157 L C 2.160 179.018 176.870 -0.020 0.000 1.077 157 L CA 1.015 55.841 54.840 -0.023 0.000 0.747 157 L CB -0.482 41.495 42.059 -0.137 0.000 0.896 157 L HN 0.180 nan 8.230 nan 0.000 0.432 158 F N -0.444 119.498 119.950 -0.012 0.000 2.084 158 F HA -0.204 4.323 4.527 -0.000 0.000 0.296 158 F C 2.291 178.090 175.800 -0.002 0.000 1.111 158 F CA 0.919 58.934 58.000 0.026 0.000 1.224 158 F CB -0.616 38.432 39.000 0.080 0.000 0.991 158 F HN -0.089 nan 8.300 nan 0.000 0.471 159 L N -0.120 121.143 121.223 0.067 0.000 2.046 159 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 159 L C 2.400 179.318 176.870 0.080 0.000 1.077 159 L CA 1.964 56.727 54.840 -0.127 0.000 0.747 159 L CB -1.588 40.062 42.059 -0.682 0.000 0.896 159 L HN 0.152 nan 8.230 nan 0.000 0.432 160 T N -1.670 112.995 114.554 0.186 0.000 2.698 160 T HA -0.106 4.244 4.350 -0.000 0.000 0.260 160 T C 2.036 176.833 174.700 0.161 0.000 1.044 160 T CA 1.468 63.717 62.100 0.249 0.000 1.149 160 T CB -0.292 68.709 68.868 0.221 0.000 0.864 160 T HN 0.241 nan 8.240 nan 0.000 0.419 161 S N 2.160 117.931 115.700 0.117 0.000 2.387 161 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 161 S C 1.537 176.206 174.600 0.114 0.000 1.035 161 S CA 1.159 59.414 58.200 0.091 0.000 1.014 161 S CB -0.474 62.759 63.200 0.054 0.000 0.836 161 S HN 0.585 nan 8.310 nan 0.000 0.466 162 N N 0.264 119.058 118.700 0.158 0.000 2.276 162 N HA 0.224 4.963 4.740 -0.000 0.000 0.212 162 N C -0.627 174.994 175.510 0.185 0.000 1.127 162 N CA -0.291 52.869 53.050 0.183 0.000 0.834 162 N CB 0.324 38.965 38.487 0.256 0.000 1.014 162 N HN -0.054 nan 8.380 nan 0.000 0.491 163 R N 0.783 121.384 120.500 0.168 0.000 3.416 163 R HA -0.134 4.205 4.340 -0.000 0.000 0.263 163 R C -0.768 175.651 176.300 0.199 0.000 1.053 163 R CA 0.387 56.586 56.100 0.163 0.000 0.705 163 R CB -2.195 28.164 30.300 0.098 0.000 1.124 163 R HN 0.313 nan 8.270 nan 0.000 0.444 164 I N 1.231 121.944 120.570 0.238 0.000 2.529 164 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 164 I C 1.568 177.871 176.117 0.310 0.000 1.082 164 I CA 0.328 61.777 61.300 0.249 0.000 1.406 164 I CB 1.108 39.190 38.000 0.136 0.000 1.405 164 I HN 0.256 nan 8.210 nan 0.000 0.548 165 D N 2.103 122.670 120.400 0.279 0.000 2.449 165 D HA 0.024 4.664 4.640 -0.000 0.000 0.210 165 D C 0.171 176.630 176.300 0.266 0.000 1.094 165 D CA 0.174 54.342 54.000 0.281 0.000 0.846 165 D CB 0.447 41.355 40.800 0.180 0.000 1.003 165 D HN 0.372 nan 8.370 nan 0.000 0.504 166 T N 0.712 115.408 114.554 0.237 0.000 2.876 166 T HA 0.549 4.899 4.350 -0.000 0.000 0.289 166 T C -1.307 173.482 174.700 0.149 0.000 1.014 166 T CA -0.656 61.556 62.100 0.185 0.000 0.986 166 T CB 2.270 71.254 68.868 0.194 0.000 1.021 166 T HN -0.002 nan 8.240 nan 0.000 0.458 167 L N 3.411 124.696 121.223 0.104 0.000 2.372 167 L HA 0.611 4.951 4.340 -0.000 0.000 0.274 167 L C -1.141 175.737 176.870 0.014 0.000 0.988 167 L CA -0.597 54.265 54.840 0.037 0.000 0.833 167 L CB 0.880 42.962 42.059 0.038 0.000 1.236 167 L HN 0.660 nan 8.230 nan 0.000 0.410 168 I N 5.660 126.228 120.570 -0.003 0.000 2.312 168 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 168 I C -0.500 175.571 176.117 -0.075 0.000 1.031 168 I CA -0.513 60.780 61.300 -0.012 0.000 1.293 168 I CB 1.276 39.292 38.000 0.026 0.000 1.403 168 I HN 0.247 nan 8.210 nan 0.000 0.484 169 V N 5.617 125.496 119.914 -0.058 0.000 2.459 169 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 169 V C 0.309 176.371 176.094 -0.053 0.000 1.029 169 V CA -0.381 61.871 62.300 -0.080 0.000 0.874 169 V CB 1.764 33.557 31.823 -0.050 0.000 0.985 169 V HN 0.886 nan 8.190 nan 0.000 0.438 170 T N 0.815 115.336 114.554 -0.055 0.000 2.864 170 T HA 0.983 5.332 4.350 -0.000 0.000 0.289 170 T C 0.049 174.747 174.700 -0.004 0.000 1.082 170 T CA -0.086 62.018 62.100 0.007 0.000 1.009 170 T CB 1.984 70.912 68.868 0.099 0.000 1.234 170 T HN 1.882 nan 8.240 nan 0.000 0.526 171 G N -0.232 108.572 108.800 0.006 0.000 2.352 171 G HA2 0.489 4.448 3.960 -0.000 0.000 0.324 171 G HA3 0.489 4.448 3.960 -0.000 0.000 0.324 171 G C -0.784 174.104 174.900 -0.021 0.000 1.249 171 G CA -0.222 44.863 45.100 -0.025 0.000 1.053 171 G HN 1.796 nan 8.290 nan 0.000 0.492 172 A N -0.621 122.159 122.820 -0.068 0.000 2.386 172 A HA 1.036 5.356 4.320 -0.000 0.000 0.311 172 A C 0.267 177.842 177.584 -0.014 0.000 1.068 172 A CA 0.731 52.764 52.037 -0.007 0.000 0.743 172 A CB 1.643 20.682 19.000 0.065 0.000 1.258 172 A HN 2.349 nan 8.150 nan 0.000 0.429 173 T N -1.385 113.234 114.554 0.108 0.000 2.950 173 T HA 0.637 4.986 4.350 -0.000 0.000 0.288 173 T C 1.222 175.978 174.700 0.094 0.000 1.035 173 T CA 0.044 62.218 62.100 0.123 0.000 1.028 173 T CB 1.520 70.497 68.868 0.182 0.000 1.109 173 T HN 1.462 nan 8.240 nan 0.000 0.514 174 A N 0.939 123.799 122.820 0.068 0.000 1.908 174 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 174 A C 2.330 179.966 177.584 0.087 0.000 1.181 174 A CA 1.779 53.850 52.037 0.057 0.000 0.627 174 A CB -1.354 17.658 19.000 0.020 0.000 0.818 174 A HN 1.332 nan 8.150 nan 0.000 0.445 175 A N -1.694 121.188 122.820 0.102 0.000 2.275 175 A HA 0.519 4.838 4.320 -0.000 0.000 0.212 175 A C 1.382 179.072 177.584 0.176 0.000 1.201 175 A CA 1.043 53.168 52.037 0.147 0.000 0.843 175 A CB -0.440 18.649 19.000 0.147 0.000 0.873 175 A HN 0.717 nan 8.150 nan 0.000 0.492 176 G N -1.406 107.508 108.800 0.190 0.000 3.054 176 G HA2 0.221 4.181 3.960 -0.000 0.000 0.201 176 G HA3 0.221 4.181 3.960 -0.000 0.000 0.201 176 G C 1.065 176.110 174.900 0.241 0.000 1.694 176 G CA 0.700 45.960 45.100 0.267 0.000 0.742 176 G HN 0.219 nan 8.290 nan 0.000 0.790 177 C N 0.330 119.778 119.300 0.247 0.000 2.425 177 C HA 0.027 4.487 4.460 -0.000 0.000 0.277 177 C C 3.051 178.086 174.990 0.074 0.000 1.280 177 C CA 0.847 59.960 59.018 0.158 0.000 1.744 177 C CB -0.968 26.843 27.740 0.118 0.000 1.989 177 C HN 0.272 nan 8.230 nan 0.000 0.491 178 V N 0.875 120.823 119.914 0.055 0.000 2.261 178 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 178 V C 2.766 178.882 176.094 0.037 0.000 1.047 178 V CA 2.080 64.394 62.300 0.024 0.000 1.015 178 V CB -0.735 31.101 31.823 0.022 0.000 0.642 178 V HN 0.497 nan 8.190 nan 0.000 0.446 179 R N -0.813 119.721 120.500 0.056 0.000 2.073 179 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 179 R C 2.431 178.744 176.300 0.023 0.000 1.134 179 R CA 2.161 58.277 56.100 0.026 0.000 0.952 179 R CB -0.538 29.783 30.300 0.035 0.000 0.850 179 R HN 0.722 nan 8.270 nan 0.000 0.433 180 H N -0.857 118.184 119.070 -0.049 0.000 2.387 180 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 180 H C 1.459 176.770 175.328 -0.029 0.000 1.090 180 H CA 1.627 57.633 56.048 -0.070 0.000 1.332 180 H CB 0.314 30.048 29.762 -0.048 0.000 1.386 180 H HN 0.221 nan 8.280 nan 0.000 0.516 181 T N -0.040 114.532 114.554 0.031 0.000 2.708 181 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 181 T C 2.182 176.948 174.700 0.109 0.000 1.037 181 T CA 1.192 63.325 62.100 0.054 0.000 1.146 181 T CB -0.343 68.516 68.868 -0.015 0.000 0.865 181 T HN 0.122 nan 8.240 nan 0.000 0.435 182 V N 1.554 121.495 119.914 0.045 0.000 2.295 182 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 182 V C 2.469 178.566 176.094 0.005 0.000 1.049 182 V CA 1.768 64.093 62.300 0.042 0.000 1.024 182 V CB -0.628 31.210 31.823 0.024 0.000 0.648 182 V HN 0.555 nan 8.190 nan 0.000 0.447 183 E N -0.192 119.927 120.200 -0.136 0.000 2.085 183 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 183 E C 2.004 178.552 176.600 -0.087 0.000 0.994 183 E CA 1.539 57.772 56.400 -0.278 0.000 0.801 183 E CB -0.225 29.163 29.700 -0.519 0.000 0.743 183 E HN 0.568 nan 8.360 nan 0.000 0.453 184 D N 0.318 120.680 120.400 -0.063 0.000 2.097 184 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 184 D C 1.893 178.021 176.300 -0.287 0.000 0.989 184 D CA 1.380 55.269 54.000 -0.185 0.000 0.827 184 D CB -0.330 40.330 40.800 -0.234 0.000 0.966 184 D HN 0.176 nan 8.370 nan 0.000 0.456 185 A N 0.947 123.715 122.820 -0.087 0.000 1.865 185 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 185 A C 2.365 179.960 177.584 0.019 0.000 1.191 185 A CA 1.261 53.351 52.037 0.089 0.000 0.623 185 A CB -0.936 18.246 19.000 0.303 0.000 0.826 185 A HN 0.325 nan 8.150 nan 0.000 0.444 186 I N -0.736 119.852 120.570 0.029 0.000 2.286 186 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 186 I C 2.570 178.643 176.117 -0.073 0.000 1.115 186 I CA 1.339 62.637 61.300 -0.002 0.000 1.392 186 I CB -0.135 37.911 38.000 0.077 0.000 1.065 186 I HN 0.339 nan 8.210 nan 0.000 0.418 187 A N 0.495 123.272 122.820 -0.071 0.000 1.930 187 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 187 A C 2.256 179.723 177.584 -0.195 0.000 1.175 187 A CA 1.548 53.525 52.037 -0.100 0.000 0.627 187 A CB -0.397 18.559 19.000 -0.073 0.000 0.815 187 A HN 0.399 nan 8.150 nan 0.000 0.443 188 K N -1.862 118.366 120.400 -0.288 0.000 2.217 188 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 188 K C 0.907 177.134 176.600 -0.621 0.000 1.051 188 K CA 0.714 56.775 56.287 -0.377 0.000 0.952 188 K CB 0.029 32.306 32.500 -0.371 0.000 0.736 188 K HN 0.656 nan 8.250 nan 0.000 0.453 189 G N 0.166 108.542 108.800 -0.707 0.000 2.161 189 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.140 189 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.140 189 G C -0.656 173.689 174.900 -0.925 0.000 1.040 189 G CA -0.856 43.791 45.100 -0.754 0.000 0.735 189 G HN 0.056 nan 8.290 nan 0.000 0.496 190 F N 0.876 120.818 119.950 -0.013 0.000 2.507 190 F HA 0.632 5.159 4.527 -0.000 0.000 0.325 190 F C 0.765 176.572 175.800 0.011 0.000 1.116 190 F CA -1.328 56.685 58.000 0.022 0.000 0.930 190 F CB 1.403 40.440 39.000 0.063 0.000 1.146 190 F HN -0.088 nan 8.300 nan 0.000 0.447 191 R N 3.274 123.862 120.500 0.147 0.000 2.343 191 R HA 0.248 4.588 4.340 -0.000 0.000 0.326 191 R C -2.606 173.723 176.300 0.048 0.000 1.055 191 R CA -1.465 54.668 56.100 0.055 0.000 0.961 191 R CB -0.069 30.243 30.300 0.019 0.000 0.978 191 R HN 0.207 nan 8.270 nan 0.000 0.443 192 P HA 0.178 nan 4.420 nan 0.000 0.287 192 P C -0.719 176.543 177.300 -0.063 0.000 1.294 192 P CA -0.309 62.799 63.100 0.013 0.000 0.776 192 P CB 0.776 32.505 31.700 0.048 0.000 0.889 193 I N 4.966 125.486 120.570 -0.083 0.000 2.433 193 I HA 0.333 4.502 4.170 -0.000 0.000 0.292 193 I C -0.354 175.724 176.117 -0.065 0.000 1.001 193 I CA -0.452 60.759 61.300 -0.149 0.000 1.119 193 I CB 1.374 39.219 38.000 -0.259 0.000 1.289 193 I HN 0.184 nan 8.210 nan 0.000 0.438 194 I N 8.952 129.488 120.570 -0.056 0.000 2.382 194 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 194 I C -2.288 173.826 176.117 -0.005 0.000 1.002 194 I CA -1.849 59.438 61.300 -0.020 0.000 1.135 194 I CB 1.451 39.444 38.000 -0.012 0.000 1.288 194 I HN 0.330 nan 8.210 nan 0.000 0.448 195 P HA 0.204 nan 4.420 nan 0.000 0.284 195 P C 0.658 177.973 177.300 0.026 0.000 1.343 195 P CA -0.420 62.699 63.100 0.033 0.000 0.826 195 P CB 0.973 32.704 31.700 0.052 0.000 0.956 196 R N 3.655 124.169 120.500 0.022 0.000 2.159 196 R HA -0.242 4.098 4.340 -0.000 0.000 0.252 196 R C 1.104 177.417 176.300 0.021 0.000 1.144 196 R CA 2.202 58.314 56.100 0.020 0.000 0.961 196 R CB -0.261 30.051 30.300 0.021 0.000 0.877 196 R HN 0.339 nan 8.270 nan 0.000 0.444 197 E N -0.870 119.344 120.200 0.024 0.000 2.472 197 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 197 E C 1.323 177.937 176.600 0.024 0.000 1.046 197 E CA 1.386 57.799 56.400 0.022 0.000 0.871 197 E CB 0.219 29.932 29.700 0.023 0.000 0.806 197 E HN 0.572 nan 8.360 nan 0.000 0.533 198 T N -1.977 112.593 114.554 0.027 0.000 3.105 198 T HA 0.202 4.552 4.350 -0.000 0.000 0.253 198 T C 0.506 175.222 174.700 0.026 0.000 1.047 198 T CA -0.360 61.758 62.100 0.029 0.000 0.944 198 T CB 0.096 68.987 68.868 0.038 0.000 1.016 198 T HN -0.140 nan 8.240 nan 0.000 0.544 199 I N 2.203 122.787 120.570 0.023 0.000 2.392 199 I HA 0.711 4.880 4.170 -0.000 0.000 0.295 199 I C 0.833 176.965 176.117 0.026 0.000 0.985 199 I CA -0.878 60.436 61.300 0.022 0.000 1.221 199 I CB 0.869 38.880 38.000 0.018 0.000 1.366 199 I HN 0.340 nan 8.210 nan 0.000 0.467 200 G N 4.147 112.969 108.800 0.037 0.000 2.733 200 G HA2 0.639 4.599 3.960 -0.000 0.000 0.288 200 G HA3 0.639 4.599 3.960 -0.000 0.000 0.288 200 G C -1.571 173.364 174.900 0.058 0.000 1.373 200 G CA -0.162 44.966 45.100 0.045 0.000 0.895 200 G HN 0.517 nan 8.290 nan 0.000 0.479 201 D N -1.937 118.495 120.400 0.053 0.000 2.838 201 D HA 0.302 4.942 4.640 -0.000 0.000 0.334 201 D C 0.157 176.488 176.300 0.051 0.000 1.315 201 D CA -0.466 53.569 54.000 0.059 0.000 0.917 201 D CB 1.653 42.458 40.800 0.008 0.000 1.435 201 D HN 0.515 nan 8.370 nan 0.000 0.517 202 R N -0.517 120.004 120.500 0.036 0.000 2.549 202 R HA 0.367 4.706 4.340 -0.000 0.000 0.344 202 R C 0.069 176.367 176.300 -0.003 0.000 0.979 202 R CA -0.295 55.819 56.100 0.023 0.000 1.140 202 R CB 0.235 30.550 30.300 0.025 0.000 1.377 202 R HN 0.107 nan 8.270 nan 0.000 0.541 203 V N -2.085 117.817 119.914 -0.020 0.000 3.130 203 V HA 0.692 4.811 4.120 -0.000 0.000 0.310 203 V C -2.786 173.267 176.094 -0.069 0.000 1.158 203 V CA -2.669 59.616 62.300 -0.026 0.000 1.029 203 V CB 2.048 33.868 31.823 -0.004 0.000 1.057 203 V HN -0.058 nan 8.190 nan 0.000 0.436 204 P HA 0.390 nan 4.420 nan 0.000 0.275 204 P C 0.925 178.058 177.300 -0.278 0.000 1.228 204 P CA 1.227 64.263 63.100 -0.107 0.000 0.786 204 P CB 1.175 32.857 31.700 -0.030 0.000 0.927 205 G N 1.342 109.927 108.800 -0.357 0.000 2.435 205 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.245 205 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.245 205 G C 1.030 175.103 174.900 -1.378 0.000 1.073 205 G CA 0.710 45.401 45.100 -0.681 0.000 0.638 205 G HN 0.523 nan 8.290 nan 0.000 0.521 206 V N -0.713 118.368 119.914 -1.389 0.000 2.380 206 V HA -0.154 3.965 4.120 -0.000 0.000 0.251 206 V C 2.646 178.384 176.094 -0.593 0.000 1.063 206 V CA 2.590 64.178 62.300 -1.188 0.000 1.055 206 V CB -1.263 30.320 31.823 -0.400 0.000 0.657 206 V HN 0.552 nan 8.190 nan 0.000 0.455 207 V N 0.181 119.894 119.914 -0.334 0.000 2.270 207 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 207 V C 2.838 178.884 176.094 -0.081 0.000 1.043 207 V CA 2.471 64.687 62.300 -0.139 0.000 1.014 207 V CB -0.813 30.963 31.823 -0.079 0.000 0.645 207 V HN 0.555 nan 8.190 nan 0.000 0.447 208 Q N -0.644 119.115 119.800 -0.068 0.000 2.002 208 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 208 Q C 2.211 178.379 176.000 0.281 0.000 0.988 208 Q CA 2.641 58.530 55.803 0.143 0.000 0.843 208 Q CB -0.376 28.511 28.738 0.248 0.000 0.908 208 Q HN 0.946 nan 8.270 nan 0.000 0.420 209 W N 0.617 122.106 121.300 0.315 0.000 2.436 209 W HA 0.020 4.680 4.660 -0.000 0.000 0.284 209 W C 1.225 177.870 176.519 0.209 0.000 1.225 209 W CA 0.843 58.380 57.345 0.321 0.000 1.271 209 W CB -0.816 28.835 29.460 0.318 0.000 1.114 209 W HN 0.024 nan 8.180 nan 0.000 0.559 210 N N 1.044 119.967 118.700 0.372 0.000 2.188 210 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 210 N C 1.855 177.466 175.510 0.169 0.000 1.018 210 N CA 1.984 55.205 53.050 0.285 0.000 0.858 210 N CB -0.495 38.097 38.487 0.176 0.000 0.989 210 N HN 0.139 nan 8.380 nan 0.000 0.426 211 L N -0.614 120.673 121.223 0.107 0.000 2.141 211 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 211 L C 2.049 178.939 176.870 0.034 0.000 1.094 211 L CA 0.959 55.834 54.840 0.058 0.000 0.763 211 L CB -0.430 41.649 42.059 0.033 0.000 0.908 211 L HN 0.310 nan 8.230 nan 0.000 0.437 212 Y N 1.219 121.426 120.300 -0.155 0.000 2.145 212 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 212 Y C 2.196 178.016 175.900 -0.133 0.000 1.145 212 Y CA 1.811 59.731 58.100 -0.299 0.000 1.148 212 Y CB -0.206 37.794 38.460 -0.768 0.000 0.981 212 Y HN 0.175 nan 8.280 nan 0.000 0.507 213 D N 0.381 120.781 120.400 -0.001 0.000 2.144 213 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 213 D C 2.297 178.602 176.300 0.009 0.000 0.984 213 D CA 1.745 55.723 54.000 -0.037 0.000 0.834 213 D CB -0.303 40.606 40.800 0.183 0.000 0.955 213 D HN 0.479 nan 8.370 nan 0.000 0.465 214 I N 0.467 121.092 120.570 0.090 0.000 2.179 214 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 214 I C 1.953 178.076 176.117 0.010 0.000 1.088 214 I CA 1.251 62.646 61.300 0.158 0.000 1.357 214 I CB -0.129 37.932 38.000 0.102 0.000 1.051 214 I HN -0.092 nan 8.210 nan 0.000 0.409 215 D N 0.588 120.934 120.400 -0.091 0.000 2.264 215 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 215 D C 1.835 177.980 176.300 -0.258 0.000 0.966 215 D CA 0.943 54.854 54.000 -0.149 0.000 0.864 215 D CB 0.075 40.793 40.800 -0.137 0.000 0.933 215 D HN 0.213 nan 8.370 nan 0.000 0.499 216 N N -0.217 118.243 118.700 -0.401 0.000 2.290 216 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 216 N C 0.932 176.161 175.510 -0.468 0.000 1.016 216 N CA 0.862 53.562 53.050 -0.583 0.000 0.871 216 N CB 0.219 38.088 38.487 -1.029 0.000 0.987 216 N HN 0.269 nan 8.380 nan 0.000 0.431 217 K N -1.717 118.396 120.400 -0.477 0.000 2.554 217 K HA 0.249 4.568 4.320 -0.000 0.000 0.211 217 K C -0.013 176.087 176.600 -0.833 0.000 1.226 217 K CA -0.014 55.872 56.287 -0.668 0.000 1.025 217 K CB 0.924 32.865 32.500 -0.932 0.000 1.021 217 K HN -0.039 nan 8.250 nan 0.000 0.600 218 F N 0.011 119.905 119.950 -0.093 0.000 2.815 218 F HA 0.327 4.854 4.527 -0.000 0.000 0.328 218 F C 0.837 176.595 175.800 -0.069 0.000 0.982 218 F CA -0.364 57.596 58.000 -0.066 0.000 1.154 218 F CB 1.720 40.697 39.000 -0.038 0.000 0.980 218 F HN -0.033 nan 8.300 nan 0.000 0.603 219 G N -0.521 108.316 108.800 0.060 0.000 2.576 219 G HA2 0.427 4.387 3.960 -0.000 0.000 0.290 219 G HA3 0.427 4.387 3.960 -0.000 0.000 0.290 219 G C -2.227 172.634 174.900 -0.064 0.000 1.442 219 G CA -0.709 44.390 45.100 -0.003 0.000 0.792 219 G HN -0.240 nan 8.290 nan 0.000 0.491 220 D N 0.154 120.486 120.400 -0.114 0.000 2.198 220 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 220 D C 0.028 176.258 176.300 -0.116 0.000 1.079 220 D CA -0.142 53.776 54.000 -0.138 0.000 0.854 220 D CB 2.145 42.819 40.800 -0.211 0.000 1.148 220 D HN 0.165 nan 8.370 nan 0.000 0.456 221 V N 3.665 123.531 119.914 -0.080 0.000 2.406 221 V HA 0.222 4.342 4.120 -0.000 0.000 0.272 221 V C 0.427 176.496 176.094 -0.043 0.000 1.043 221 V CA -0.231 62.041 62.300 -0.048 0.000 0.915 221 V CB 1.099 32.906 31.823 -0.028 0.000 0.988 221 V HN 0.391 nan 8.190 nan 0.000 0.466 222 E N 1.998 122.182 120.200 -0.027 0.000 2.378 222 E HA 0.509 4.859 4.350 -0.000 0.000 0.265 222 E C -0.491 176.128 176.600 0.033 0.000 0.932 222 E CA -0.538 55.863 56.400 0.002 0.000 0.795 222 E CB 2.311 32.017 29.700 0.010 0.000 1.296 222 E HN 0.671 nan 8.360 nan 0.000 0.438 223 S N -0.818 114.914 115.700 0.052 0.000 2.601 223 S HA 0.179 4.649 4.470 -0.000 0.000 0.271 223 S C 0.989 175.630 174.600 0.068 0.000 1.305 223 S CA -0.376 57.855 58.200 0.053 0.000 1.022 223 S CB 1.091 64.321 63.200 0.050 0.000 0.940 223 S HN 0.410 nan 8.310 nan 0.000 0.525 224 T N 1.586 116.174 114.554 0.058 0.000 2.759 224 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 224 T C 1.007 175.748 174.700 0.067 0.000 1.042 224 T CA 1.809 63.947 62.100 0.064 0.000 1.140 224 T CB -0.586 68.311 68.868 0.049 0.000 0.864 224 T HN 0.670 nan 8.240 nan 0.000 0.455 225 D N 0.728 121.162 120.400 0.057 0.000 2.123 225 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 225 D C 2.339 178.679 176.300 0.066 0.000 0.992 225 D CA 1.126 55.157 54.000 0.053 0.000 0.833 225 D CB -0.555 40.271 40.800 0.044 0.000 0.954 225 D HN 0.306 nan 8.370 nan 0.000 0.455 226 S N -0.357 115.396 115.700 0.089 0.000 2.356 226 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 226 S C 2.126 176.806 174.600 0.134 0.000 1.032 226 S CA 1.084 59.356 58.200 0.120 0.000 1.005 226 S CB -0.298 63.001 63.200 0.166 0.000 0.867 226 S HN 0.056 nan 8.310 nan 0.000 0.449 227 V N 1.509 121.526 119.914 0.172 0.000 2.295 227 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 227 V C 2.513 178.691 176.094 0.140 0.000 1.049 227 V CA 1.810 64.226 62.300 0.193 0.000 1.024 227 V CB -0.749 31.188 31.823 0.190 0.000 0.648 227 V HN 0.432 nan 8.190 nan 0.000 0.447 228 V N -0.251 119.717 119.914 0.089 0.000 2.295 228 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 228 V C 2.432 178.540 176.094 0.023 0.000 1.049 228 V CA 2.428 64.759 62.300 0.052 0.000 1.024 228 V CB -0.697 31.149 31.823 0.039 0.000 0.648 228 V HN 0.629 nan 8.190 nan 0.000 0.447 229 Q N -0.782 119.033 119.800 0.025 0.000 2.096 229 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 229 Q C 2.261 178.244 176.000 -0.029 0.000 0.982 229 Q CA 2.458 58.262 55.803 0.001 0.000 0.850 229 Q CB -0.376 28.371 28.738 0.015 0.000 0.901 229 Q HN 0.772 nan 8.270 nan 0.000 0.422 230 Y N 0.807 120.987 120.300 -0.200 0.000 2.097 230 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 230 Y C 1.746 177.532 175.900 -0.190 0.000 1.152 230 Y CA 1.911 59.817 58.100 -0.323 0.000 1.136 230 Y CB -0.438 37.559 38.460 -0.771 0.000 0.975 230 Y HN 0.126 nan 8.280 nan 0.000 0.498 231 L N 0.188 121.258 121.223 -0.255 0.000 2.191 231 L HA -0.215 4.124 4.340 -0.000 0.000 0.212 231 L C 1.875 178.621 176.870 -0.207 0.000 1.103 231 L CA 1.407 56.073 54.840 -0.290 0.000 0.769 231 L CB -0.567 41.451 42.059 -0.068 0.000 0.908 231 L HN 0.235 nan 8.230 nan 0.000 0.438 232 D N 0.119 120.439 120.400 -0.135 0.000 2.224 232 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 232 D C 1.970 178.204 176.300 -0.111 0.000 0.965 232 D CA 1.238 55.182 54.000 -0.093 0.000 0.852 232 D CB 0.130 40.897 40.800 -0.054 0.000 0.947 232 D HN 0.294 nan 8.370 nan 0.000 0.494 233 A N 0.170 122.897 122.820 -0.155 0.000 2.275 233 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 233 A C 0.902 178.379 177.584 -0.178 0.000 1.201 233 A CA -0.238 51.717 52.037 -0.137 0.000 0.843 233 A CB -0.042 18.890 19.000 -0.113 0.000 0.873 233 A HN 0.107 nan 8.150 nan 0.000 0.492 234 L N 1.584 122.662 121.223 -0.242 0.000 2.461 234 L HA 0.199 4.538 4.340 -0.000 0.000 0.272 234 L C -1.843 174.959 176.870 -0.114 0.000 1.197 234 L CA -1.045 53.658 54.840 -0.227 0.000 0.836 234 L CB 0.825 42.732 42.059 -0.254 0.000 1.105 234 L HN 0.156 nan 8.230 nan 0.000 0.477 235 P HA 0.003 nan 4.420 nan 0.000 0.272 235 P C -0.727 176.558 177.300 -0.026 0.000 1.254 235 P CA -0.506 62.564 63.100 -0.050 0.000 0.795 235 P CB 0.381 32.052 31.700 -0.050 0.000 1.022 236 Q N -0.067 119.727 119.800 -0.009 0.000 2.330 236 Q HA -0.001 4.339 4.340 -0.000 0.000 0.279 236 Q C 0.922 176.954 176.000 0.054 0.000 1.024 236 Q CA 0.150 55.970 55.803 0.029 0.000 0.900 236 Q CB 0.006 28.757 28.738 0.020 0.000 1.221 236 Q HN 0.442 nan 8.270 nan 0.000 0.396 237 F N 3.638 123.568 119.950 -0.034 0.000 2.087 237 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 237 F C 1.964 177.760 175.800 -0.007 0.000 1.100 237 F CA 2.471 60.458 58.000 -0.021 0.000 1.226 237 F CB 0.089 39.078 39.000 -0.018 0.000 0.983 237 F HN 0.753 nan 8.300 nan 0.000 0.479 238 E N -1.092 119.104 120.200 -0.007 0.000 2.331 238 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 238 E C 0.831 177.337 176.600 -0.156 0.000 1.008 238 E CA 1.543 57.887 56.400 -0.094 0.000 0.843 238 E CB -0.571 29.142 29.700 0.021 0.000 0.761 238 E HN 0.444 nan 8.360 nan 0.000 0.507 239 D N 1.341 121.657 120.400 -0.139 0.000 2.369 239 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 239 D C 0.279 176.492 176.300 -0.146 0.000 1.077 239 D CA 0.633 54.565 54.000 -0.113 0.000 0.842 239 D CB 0.474 41.235 40.800 -0.065 0.000 0.947 239 D HN 0.265 nan 8.370 nan 0.000 0.509 240 T N -1.411 112.997 114.554 -0.243 0.000 2.909 240 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 240 T C 0.187 174.776 174.700 -0.186 0.000 1.005 240 T CA -0.653 61.327 62.100 -0.200 0.000 1.084 240 T CB 2.198 70.931 68.868 -0.224 0.000 0.975 240 T HN -0.260 nan 8.240 nan 0.000 0.509 241 V N 4.344 124.202 119.914 -0.094 0.000 2.680 241 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 241 V C -2.032 174.055 176.094 -0.013 0.000 1.052 241 V CA -2.100 60.166 62.300 -0.057 0.000 0.908 241 V CB 2.090 33.890 31.823 -0.038 0.000 1.001 241 V HN 0.908 nan 8.190 nan 0.000 0.431 242 P HA 0.276 nan 4.420 nan 0.000 0.276 242 P C -1.086 176.241 177.300 0.045 0.000 1.252 242 P CA -0.608 62.523 63.100 0.052 0.000 0.802 242 P CB 0.984 32.728 31.700 0.074 0.000 1.035 243 K N 0.333 120.767 120.400 0.057 0.000 2.234 243 K HA 0.182 4.502 4.320 -0.000 0.000 0.282 243 K C 1.320 177.937 176.600 0.029 0.000 1.039 243 K CA -0.069 56.243 56.287 0.041 0.000 0.928 243 K CB 0.403 32.931 32.500 0.047 0.000 1.039 243 K HN 0.473 nan 8.250 nan 0.000 0.470 244 T N 0.394 114.958 114.554 0.016 0.000 3.088 244 T HA 0.128 4.478 4.350 -0.000 0.000 0.259 244 T C 0.714 175.411 174.700 -0.005 0.000 1.122 244 T CA 0.371 62.476 62.100 0.007 0.000 1.095 244 T CB -0.085 68.785 68.868 0.004 0.000 0.930 244 T HN 0.356 nan 8.240 nan 0.000 0.508 245 L N -0.523 120.695 121.223 -0.007 0.000 2.654 245 L HA 0.520 4.859 4.340 -0.000 0.000 0.257 245 L C -0.069 176.790 176.870 -0.019 0.000 1.093 245 L CA -1.331 53.498 54.840 -0.019 0.000 0.903 245 L CB 1.817 43.864 42.059 -0.019 0.000 1.520 245 L HN 0.004 nan 8.230 nan 0.000 0.402 246 S N -0.256 115.425 115.700 -0.030 0.000 2.579 246 S HA 0.115 4.585 4.470 -0.000 0.000 0.275 246 S C -0.542 174.043 174.600 -0.025 0.000 1.345 246 S CA -0.460 57.720 58.200 -0.033 0.000 1.031 246 S CB 0.384 63.555 63.200 -0.048 0.000 0.892 246 S HN 0.463 nan 8.310 nan 0.000 0.529 247 D N 3.963 124.349 120.400 -0.024 0.000 2.389 247 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 247 D C -1.931 174.354 176.300 -0.026 0.000 1.128 247 D CA -0.976 53.014 54.000 -0.017 0.000 0.884 247 D CB 0.513 41.304 40.800 -0.015 0.000 1.194 247 D HN 0.456 nan 8.370 nan 0.000 0.441 248 P HA -0.032 nan 4.420 nan 0.000 0.264 248 P C -0.503 176.780 177.300 -0.029 0.000 1.183 248 P CA -0.097 62.989 63.100 -0.024 0.000 0.763 248 P CB 0.787 32.477 31.700 -0.017 0.000 0.807 249 Q N 2.719 122.497 119.800 -0.037 0.000 2.348 249 Q HA 0.391 4.730 4.340 -0.000 0.000 0.271 249 Q C -2.157 173.821 176.000 -0.036 0.000 1.067 249 Q CA -2.193 53.584 55.803 -0.042 0.000 0.839 249 Q CB 1.190 29.892 28.738 -0.061 0.000 1.354 249 Q HN 0.405 nan 8.270 nan 0.000 0.447 250 P HA 0.054 nan 4.420 nan 0.000 0.267 250 P C -0.691 176.590 177.300 -0.032 0.000 1.328 250 P CA 0.151 63.236 63.100 -0.025 0.000 0.990 250 P CB 0.223 31.912 31.700 -0.018 0.000 1.168 251 E N 1.521 121.701 120.200 -0.033 0.000 2.360 251 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 251 E C 0.553 177.135 176.600 -0.031 0.000 1.022 251 E CA -0.713 55.664 56.400 -0.039 0.000 0.887 251 E CB 1.048 30.726 29.700 -0.037 0.000 0.990 251 E HN 0.319 nan 8.360 nan 0.000 0.426 252 V N 0.136 120.028 119.914 -0.037 0.000 2.716 252 V HA 0.362 4.481 4.120 -0.000 0.000 0.304 252 V C 0.099 176.177 176.094 -0.027 0.000 1.053 252 V CA -0.878 61.407 62.300 -0.026 0.000 0.984 252 V CB 1.570 33.380 31.823 -0.022 0.000 1.021 252 V HN 0.650 nan 8.190 nan 0.000 0.467 253 E N 1.743 121.932 120.200 -0.018 0.000 2.249 253 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 253 E C 0.091 176.681 176.600 -0.016 0.000 1.016 253 E CA -0.624 55.766 56.400 -0.017 0.000 0.830 253 E CB 1.541 31.234 29.700 -0.012 0.000 1.081 253 E HN 1.136 nan 8.360 nan 0.000 0.395 254 A N 5.326 128.134 122.820 -0.019 0.000 2.492 254 A HA 0.239 4.559 4.320 -0.000 0.000 0.254 254 A C -2.084 175.494 177.584 -0.010 0.000 1.091 254 A CA -1.018 51.009 52.037 -0.017 0.000 0.768 254 A CB -0.301 18.688 19.000 -0.019 0.000 1.028 254 A HN 0.466 nan 8.150 nan 0.000 0.498 255 P HA 0.341 nan 4.420 nan 0.000 0.266 255 P C -0.074 177.224 177.300 -0.004 0.000 1.195 255 P CA 0.214 63.313 63.100 -0.002 0.000 0.768 255 P CB 0.750 32.451 31.700 0.002 0.000 0.838 256 A N 2.088 124.907 122.820 -0.003 0.000 2.302 256 A HA 0.287 4.607 4.320 -0.000 0.000 0.285 256 A C -0.254 177.329 177.584 -0.002 0.000 1.105 256 A CA -0.580 51.455 52.037 -0.004 0.000 0.816 256 A CB 0.007 19.005 19.000 -0.004 0.000 1.067 256 A HN 0.498 nan 8.150 nan 0.000 0.489 257 D N 2.468 122.867 120.400 -0.003 0.000 2.531 257 D HA 0.147 4.787 4.640 -0.000 0.000 0.239 257 D C -0.973 175.326 176.300 -0.002 0.000 1.144 257 D CA -0.412 53.587 54.000 -0.002 0.000 0.869 257 D CB 0.460 41.259 40.800 -0.003 0.000 1.160 257 D HN 0.347 nan 8.370 nan 0.000 0.484 258 P HA -0.044 nan 4.420 nan 0.000 0.230 258 P C 0.220 177.519 177.300 -0.001 0.000 1.158 258 P CA 0.494 63.593 63.100 -0.001 0.000 0.769 258 P CB 0.571 32.271 31.700 -0.000 0.000 0.807 259 V N 0.000 119.913 119.914 -0.001 0.000 2.409 259 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 259 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 259 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 259 V HN 0.000 nan 8.190 nan 0.000 0.556