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 1uda_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 0.000 176.403 176.300 0.172 0.000 1.140 1 M CA 0.000 55.443 55.300 0.239 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 R N 1.055 121.605 120.500 0.084 0.000 2.207 2 R HA 0.698 5.033 4.340 -0.008 0.000 0.334 2 R C -1.198 175.118 176.300 0.028 0.000 1.013 2 R CA -0.673 55.467 56.100 0.066 0.000 0.858 2 R CB 2.043 32.382 30.300 0.065 0.000 1.094 2 R HN 0.493 nan 8.270 nan 0.000 0.457 3 V N 5.608 125.532 119.914 0.018 0.000 2.531 3 V HA 0.347 4.463 4.120 -0.008 0.000 0.301 3 V C -1.221 174.864 176.094 -0.015 0.000 1.034 3 V CA -1.113 61.178 62.300 -0.014 0.000 0.865 3 V CB 1.846 33.638 31.823 -0.050 0.000 0.995 3 V HN 0.571 nan 8.190 nan 0.000 0.424 4 L N 7.831 129.043 121.223 -0.017 0.000 2.276 4 L HA 0.622 4.958 4.340 -0.008 0.000 0.286 4 L C -0.524 176.352 176.870 0.010 0.000 1.061 4 L CA 0.327 55.157 54.840 -0.018 0.000 0.807 4 L CB 1.487 43.543 42.059 -0.006 0.000 1.177 4 L HN 0.514 nan 8.230 nan 0.000 0.429 5 V N 4.664 124.600 119.914 0.037 0.000 2.293 5 V HA 0.339 4.454 4.120 -0.008 0.000 0.275 5 V C 0.452 176.640 176.094 0.155 0.000 1.021 5 V CA -0.402 61.965 62.300 0.113 0.000 0.815 5 V CB 1.005 32.919 31.823 0.152 0.000 1.025 5 V HN 0.911 nan 8.190 nan 0.000 0.448 6 T N 1.297 115.966 114.554 0.192 0.000 2.913 6 T HA 0.505 4.850 4.350 -0.008 0.000 0.297 6 T C 1.270 176.145 174.700 0.292 0.000 1.029 6 T CA 0.558 62.795 62.100 0.229 0.000 1.104 6 T CB 1.351 70.428 68.868 0.349 0.000 0.964 6 T HN 1.755 nan 8.240 nan 0.000 0.532 7 G N 1.541 110.473 108.800 0.220 0.000 2.155 7 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.257 7 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.257 7 G C 1.096 176.065 174.900 0.115 0.000 0.983 7 G CA 0.345 45.561 45.100 0.193 0.000 0.676 7 G HN 1.501 nan 8.290 nan 0.000 0.528 8 G N 0.321 109.196 108.800 0.125 0.000 2.535 8 G HA2 0.132 4.088 3.960 -0.008 0.000 0.218 8 G HA3 0.132 4.088 3.960 -0.008 0.000 0.218 8 G C 1.716 176.584 174.900 -0.052 0.000 1.122 8 G CA 1.816 46.931 45.100 0.025 0.000 0.769 8 G HN 1.474 nan 8.290 nan 0.000 0.549 9 S N -0.313 115.384 115.700 -0.006 0.000 2.556 9 S HA 0.372 4.837 4.470 -0.008 0.000 0.216 9 S C 1.413 175.946 174.600 -0.111 0.000 0.970 9 S CA 0.046 58.192 58.200 -0.090 0.000 0.912 9 S CB 0.491 63.628 63.200 -0.105 0.000 0.790 9 S HN 0.439 nan 8.310 nan 0.000 0.504 10 G N 0.590 109.349 108.800 -0.067 0.000 2.611 10 G HA2 0.301 4.257 3.960 -0.008 0.000 0.273 10 G HA3 0.301 4.257 3.960 -0.008 0.000 0.273 10 G C 0.348 175.247 174.900 -0.001 0.000 1.305 10 G CA -0.398 44.694 45.100 -0.014 0.000 1.010 10 G HN 0.135 nan 8.290 nan 0.000 0.509 11 Y N -0.017 120.247 120.300 -0.061 0.000 2.036 11 Y HA -0.153 4.392 4.550 -0.008 0.000 0.273 11 Y C 2.677 178.553 175.900 -0.041 0.000 1.135 11 Y CA 1.843 59.935 58.100 -0.013 0.000 1.106 11 Y CB -0.609 37.849 38.460 -0.003 0.000 0.976 11 Y HN 0.295 nan 8.280 nan 0.000 0.483 12 I N 0.044 120.357 120.570 -0.429 0.000 2.226 12 I HA -0.231 3.934 4.170 -0.008 0.000 0.245 12 I C 2.698 178.254 176.117 -0.935 0.000 1.100 12 I CA 1.405 62.274 61.300 -0.718 0.000 1.374 12 I CB -1.130 36.513 38.000 -0.595 0.000 1.057 12 I HN 0.369 nan 8.210 nan 0.000 0.413 13 G N 0.957 109.028 108.800 -1.216 0.000 2.446 13 G HA2 -0.304 3.652 3.960 -0.008 0.000 0.217 13 G HA3 -0.304 3.652 3.960 -0.008 0.000 0.217 13 G C 1.822 176.417 174.900 -0.509 0.000 1.168 13 G CA 1.256 45.615 45.100 -1.235 0.000 0.771 13 G HN 0.510 nan 8.290 nan 0.000 0.551 14 S N 0.712 116.205 115.700 -0.344 0.000 2.365 14 S HA -0.245 4.221 4.470 -0.008 0.000 0.225 14 S C 2.052 176.472 174.600 -0.301 0.000 1.039 14 S CA 1.920 59.945 58.200 -0.292 0.000 1.033 14 S CB -0.837 62.172 63.200 -0.319 0.000 0.887 14 S HN 0.547 nan 8.310 nan 0.000 0.447 15 H N 1.537 120.462 119.070 -0.241 0.000 2.387 15 H HA 0.039 4.591 4.556 -0.008 0.000 0.299 15 H C 2.459 177.710 175.328 -0.128 0.000 1.090 15 H CA 1.902 57.859 56.048 -0.152 0.000 1.332 15 H CB -0.804 28.848 29.762 -0.184 0.000 1.386 15 H HN 0.445 nan 8.280 nan 0.000 0.516 16 T N -0.716 113.777 114.554 -0.102 0.000 2.867 16 T HA -0.148 4.197 4.350 -0.008 0.000 0.268 16 T C 2.284 176.982 174.700 -0.004 0.000 1.057 16 T CA 1.134 63.210 62.100 -0.040 0.000 1.136 16 T CB -0.502 68.340 68.868 -0.043 0.000 0.874 16 T HN 0.464 nan 8.240 nan 0.000 0.466 17 C N 0.905 120.171 119.300 -0.056 0.000 2.446 17 C HA 0.002 4.457 4.460 -0.008 0.000 0.277 17 C C 2.824 177.804 174.990 -0.017 0.000 1.275 17 C CA 0.101 59.102 59.018 -0.029 0.000 1.727 17 C CB -1.119 26.577 27.740 -0.073 0.000 2.010 17 C HN 0.353 nan 8.230 nan 0.000 0.486 18 V N 0.726 120.616 119.914 -0.040 0.000 2.255 18 V HA -0.273 3.842 4.120 -0.008 0.000 0.247 18 V C 2.651 178.774 176.094 0.049 0.000 1.051 18 V CA 1.920 64.213 62.300 -0.012 0.000 1.018 18 V CB -0.712 31.102 31.823 -0.016 0.000 0.641 18 V HN 0.520 nan 8.190 nan 0.000 0.445 19 Q N -0.563 119.281 119.800 0.074 0.000 2.084 19 Q HA -0.123 4.212 4.340 -0.008 0.000 0.202 19 Q C 2.250 178.316 176.000 0.111 0.000 0.978 19 Q CA 1.577 57.437 55.803 0.095 0.000 0.844 19 Q CB -0.586 28.212 28.738 0.101 0.000 0.898 19 Q HN 0.566 nan 8.270 nan 0.000 0.426 20 L N 0.007 121.295 121.223 0.108 0.000 2.012 20 L HA -0.206 4.129 4.340 -0.008 0.000 0.210 20 L C 2.408 179.392 176.870 0.190 0.000 1.073 20 L CA 0.973 55.914 54.840 0.168 0.000 0.748 20 L CB -0.535 41.584 42.059 0.100 0.000 0.891 20 L HN 0.190 nan 8.230 nan 0.000 0.431 21 L N -0.904 120.379 121.223 0.100 0.000 2.083 21 L HA -0.251 4.085 4.340 -0.008 0.000 0.209 21 L C 2.639 179.539 176.870 0.050 0.000 1.083 21 L CA 1.247 56.126 54.840 0.065 0.000 0.752 21 L CB -0.570 41.504 42.059 0.025 0.000 0.899 21 L HN 0.339 nan 8.230 nan 0.000 0.433 22 Q N -0.282 119.554 119.800 0.059 0.000 2.291 22 Q HA -0.169 4.166 4.340 -0.008 0.000 0.206 22 Q C 1.177 177.195 176.000 0.030 0.000 0.976 22 Q CA 1.055 56.885 55.803 0.046 0.000 0.875 22 Q CB -0.154 28.619 28.738 0.059 0.000 0.927 22 Q HN 0.441 nan 8.270 nan 0.000 0.450 23 N N -0.842 117.886 118.700 0.047 0.000 2.322 23 N HA 0.079 4.814 4.740 -0.008 0.000 0.194 23 N C 0.285 175.670 175.510 -0.208 0.000 1.126 23 N CA 0.694 53.735 53.050 -0.015 0.000 0.845 23 N CB 0.906 39.459 38.487 0.110 0.000 0.976 23 N HN 0.336 nan 8.380 nan 0.000 0.475 24 G N 0.160 108.881 108.800 -0.131 0.000 2.153 24 G HA2 -0.265 3.691 3.960 -0.008 0.000 0.252 24 G HA3 -0.265 3.691 3.960 -0.008 0.000 0.252 24 G C -0.118 174.643 174.900 -0.232 0.000 0.994 24 G CA -0.023 44.980 45.100 -0.162 0.000 0.698 24 G HN 0.428 nan 8.290 nan 0.000 0.521 25 H N 0.672 119.754 119.070 0.020 0.000 2.546 25 H HA 0.303 4.855 4.556 -0.007 0.000 0.365 25 H C -0.168 175.170 175.328 0.017 0.000 1.220 25 H CA 0.066 56.125 56.048 0.019 0.000 1.386 25 H CB 0.752 30.525 29.762 0.019 0.000 1.510 25 H HN 0.272 nan 8.280 nan 0.000 0.591 26 D N 1.895 122.386 120.400 0.151 0.000 2.317 26 D HA 0.190 4.826 4.640 -0.008 0.000 0.234 26 D C -0.315 176.028 176.300 0.071 0.000 1.112 26 D CA -0.305 53.749 54.000 0.091 0.000 0.840 26 D CB 1.877 42.727 40.800 0.084 0.000 1.078 26 D HN 0.067 nan 8.370 nan 0.000 0.486 27 V N 3.453 123.388 119.914 0.035 0.000 2.435 27 V HA 0.345 4.460 4.120 -0.008 0.000 0.290 27 V C -0.020 176.042 176.094 -0.053 0.000 1.030 27 V CA -0.771 61.529 62.300 -0.001 0.000 0.881 27 V CB 1.522 33.345 31.823 -0.001 0.000 0.983 27 V HN 0.318 nan 8.190 nan 0.000 0.445 28 I N 5.960 126.484 120.570 -0.077 0.000 2.382 28 I HA 0.466 4.631 4.170 -0.008 0.000 0.286 28 I C -0.135 175.927 176.117 -0.092 0.000 1.002 28 I CA -0.193 61.015 61.300 -0.154 0.000 1.135 28 I CB 1.426 39.235 38.000 -0.318 0.000 1.288 28 I HN 0.395 nan 8.210 nan 0.000 0.448 29 I N 6.232 126.768 120.570 -0.056 0.000 2.353 29 I HA 0.338 4.504 4.170 -0.008 0.000 0.293 29 I C -0.679 175.387 176.117 -0.085 0.000 0.992 29 I CA -0.727 60.582 61.300 0.016 0.000 1.268 29 I CB 1.413 39.511 38.000 0.164 0.000 1.387 29 I HN 0.308 nan 8.210 nan 0.000 0.478 30 L N 7.129 128.321 121.223 -0.051 0.000 2.319 30 L HA 0.590 4.926 4.340 -0.008 0.000 0.281 30 L C -1.464 175.393 176.870 -0.021 0.000 1.005 30 L CA 0.200 54.966 54.840 -0.123 0.000 0.828 30 L CB 1.153 43.170 42.059 -0.069 0.000 1.227 30 L HN 0.655 nan 8.230 nan 0.000 0.415 31 D N 2.887 123.253 120.400 -0.057 0.000 2.736 31 D HA 0.201 4.837 4.640 -0.008 0.000 0.223 31 D C 0.115 176.478 176.300 0.106 0.000 1.231 31 D CA -0.216 53.852 54.000 0.115 0.000 0.818 31 D CB 1.970 42.927 40.800 0.262 0.000 1.587 31 D HN 0.765 nan 8.370 nan 0.000 0.463 32 N N 2.832 121.594 118.700 0.103 0.000 2.280 32 N HA 0.072 4.807 4.740 -0.008 0.000 0.192 32 N C 0.697 176.270 175.510 0.104 0.000 1.109 32 N CA -0.163 52.938 53.050 0.086 0.000 0.855 32 N CB 0.467 38.990 38.487 0.059 0.000 0.974 32 N HN 0.432 nan 8.380 nan 0.000 0.482 33 L N 0.242 121.540 121.223 0.125 0.000 4.232 33 L HA -0.314 4.022 4.340 -0.008 0.000 0.415 33 L C 1.673 178.583 176.870 0.065 0.000 1.168 33 L CA 0.279 55.177 54.840 0.097 0.000 0.966 33 L CB -2.761 39.362 42.059 0.107 0.000 2.052 33 L HN 0.656 nan 8.230 nan 0.000 0.887 34 C N -2.952 116.385 119.300 0.061 0.000 2.448 34 C HA 0.084 4.539 4.460 -0.008 0.000 0.280 34 C C 1.661 176.679 174.990 0.046 0.000 1.398 34 C CA 1.132 60.178 59.018 0.047 0.000 1.774 34 C CB -0.541 27.221 27.740 0.035 0.000 1.888 34 C HN 0.718 nan 8.230 nan 0.000 0.519 35 N N 0.537 119.269 118.700 0.052 0.000 2.305 35 N HA 0.219 4.954 4.740 -0.008 0.000 0.248 35 N C -0.542 175.004 175.510 0.059 0.000 1.290 35 N CA 0.456 53.539 53.050 0.056 0.000 0.873 35 N CB 0.774 39.296 38.487 0.059 0.000 1.261 35 N HN 0.808 nan 8.380 nan 0.000 0.504 36 S N -1.736 113.990 115.700 0.043 0.000 2.656 36 S HA 0.563 5.029 4.470 -0.008 0.000 0.273 36 S C -1.081 173.508 174.600 -0.019 0.000 1.168 36 S CA -0.968 57.239 58.200 0.013 0.000 0.817 36 S CB 2.238 65.421 63.200 -0.028 0.000 1.146 36 S HN 0.003 nan 8.310 nan 0.000 0.475 37 K N -0.154 120.193 120.400 -0.088 0.000 2.328 37 K HA 0.505 4.821 4.320 -0.008 0.000 0.246 37 K C 0.572 177.035 176.600 -0.229 0.000 0.955 37 K CA -0.973 55.249 56.287 -0.108 0.000 0.817 37 K CB 1.655 34.119 32.500 -0.061 0.000 1.208 37 K HN 0.519 nan 8.250 nan 0.000 0.432 38 R N 0.192 120.559 120.500 -0.221 0.000 2.189 38 R HA -0.105 4.230 4.340 -0.008 0.000 0.223 38 R C 1.713 177.830 176.300 -0.305 0.000 1.092 38 R CA 1.489 57.377 56.100 -0.352 0.000 0.989 38 R CB -0.129 30.006 30.300 -0.276 0.000 0.876 38 R HN 0.664 nan 8.270 nan 0.000 0.457 39 S N 0.196 115.769 115.700 -0.212 0.000 2.465 39 S HA -0.117 4.349 4.470 -0.008 0.000 0.241 39 S C 1.922 176.359 174.600 -0.272 0.000 1.000 39 S CA 1.091 59.196 58.200 -0.159 0.000 0.964 39 S CB -0.254 62.932 63.200 -0.023 0.000 0.763 39 S HN 0.194 nan 8.310 nan 0.000 0.512 40 V N 1.584 121.185 119.914 -0.522 0.000 2.719 40 V HA 0.053 4.168 4.120 -0.008 0.000 0.252 40 V C 1.978 177.845 176.094 -0.378 0.000 1.065 40 V CA 0.921 62.823 62.300 -0.663 0.000 1.086 40 V CB -0.597 30.600 31.823 -1.044 0.000 0.700 40 V HN 0.574 nan 8.190 nan 0.000 0.467 41 L N 1.257 122.271 121.223 -0.349 0.000 1.997 41 L HA -0.127 4.209 4.340 -0.008 0.000 0.216 41 L C 0.218 176.987 176.870 -0.168 0.000 1.074 41 L CA 2.254 56.931 54.840 -0.272 0.000 0.763 41 L CB -2.324 39.537 42.059 -0.329 0.000 0.890 41 L HN 0.356 nan 8.230 nan 0.000 0.434 42 P HA -0.100 nan 4.420 nan 0.000 0.218 42 P C 1.839 179.095 177.300 -0.072 0.000 1.149 42 P CA 1.209 64.269 63.100 -0.066 0.000 0.817 42 P CB -0.016 31.658 31.700 -0.044 0.000 0.785 43 V N 0.059 119.911 119.914 -0.102 0.000 2.453 43 V HA -0.180 3.936 4.120 -0.008 0.000 0.247 43 V C 2.664 178.668 176.094 -0.151 0.000 1.048 43 V CA 1.253 63.491 62.300 -0.103 0.000 1.049 43 V CB -1.037 30.741 31.823 -0.075 0.000 0.672 43 V HN -0.002 nan 8.190 nan 0.000 0.457 44 I N 0.535 120.999 120.570 -0.176 0.000 2.127 44 I HA -0.302 3.863 4.170 -0.008 0.000 0.241 44 I C 2.672 178.717 176.117 -0.120 0.000 1.075 44 I CA 2.317 63.511 61.300 -0.177 0.000 1.334 44 I CB -0.375 37.513 38.000 -0.187 0.000 1.040 44 I HN 0.440 nan 8.210 nan 0.000 0.405 45 E N 1.357 121.504 120.200 -0.089 0.000 2.077 45 E HA -0.291 4.054 4.350 -0.008 0.000 0.193 45 E C 2.364 178.949 176.600 -0.025 0.000 0.989 45 E CA 1.285 57.663 56.400 -0.037 0.000 0.800 45 E CB -0.064 29.650 29.700 0.023 0.000 0.746 45 E HN 0.291 nan 8.360 nan 0.000 0.452 46 R N 0.285 120.762 120.500 -0.038 0.000 2.070 46 R HA -0.122 4.214 4.340 -0.008 0.000 0.232 46 R C 2.505 178.777 176.300 -0.046 0.000 1.138 46 R CA 1.734 57.815 56.100 -0.031 0.000 0.936 46 R CB -0.313 29.967 30.300 -0.033 0.000 0.839 46 R HN 0.264 nan 8.270 nan 0.000 0.429 47 L N -0.411 120.752 121.223 -0.101 0.000 2.141 47 L HA -0.004 4.332 4.340 -0.008 0.000 0.209 47 L C 2.489 179.326 176.870 -0.054 0.000 1.094 47 L CA 1.137 55.901 54.840 -0.127 0.000 0.763 47 L CB -0.471 41.373 42.059 -0.358 0.000 0.908 47 L HN 0.476 nan 8.230 nan 0.000 0.437 48 G N -0.870 107.898 108.800 -0.054 0.000 2.511 48 G HA2 0.098 4.054 3.960 -0.008 0.000 0.217 48 G HA3 0.098 4.054 3.960 -0.008 0.000 0.217 48 G C 1.296 176.200 174.900 0.005 0.000 1.133 48 G CA 0.537 45.627 45.100 -0.016 0.000 0.792 48 G HN 0.508 nan 8.290 nan 0.000 0.539 49 G N -0.600 108.202 108.800 0.003 0.000 2.176 49 G HA2 -0.248 3.708 3.960 -0.008 0.000 0.252 49 G HA3 -0.248 3.708 3.960 -0.008 0.000 0.252 49 G C 0.063 174.978 174.900 0.024 0.000 1.024 49 G CA 0.970 46.079 45.100 0.016 0.000 0.755 49 G HN 0.947 nan 8.290 nan 0.000 0.507 50 K N -1.127 119.291 120.400 0.029 0.000 2.639 50 K HA 0.411 4.727 4.320 -0.008 0.000 0.279 50 K C -1.010 175.631 176.600 0.068 0.000 0.976 50 K CA -0.815 55.503 56.287 0.052 0.000 0.861 50 K CB 0.760 33.283 32.500 0.039 0.000 1.436 50 K HN 0.314 nan 8.250 nan 0.000 0.400 51 H N 3.627 122.703 119.070 0.010 0.000 2.690 51 H HA 0.372 4.923 4.556 -0.007 0.000 0.314 51 H C -2.244 173.097 175.328 0.022 0.000 1.069 51 H CA -1.017 55.038 56.048 0.012 0.000 1.436 51 H CB 1.069 30.841 29.762 0.017 0.000 1.462 51 H HN 0.277 nan 8.280 nan 0.000 0.511 52 P HA 0.189 nan 4.420 nan 0.000 0.298 52 P C -0.780 176.154 177.300 -0.610 0.000 1.314 52 P CA -0.782 62.074 63.100 -0.406 0.000 0.854 52 P CB 1.747 33.309 31.700 -0.231 0.000 1.019 53 T N 3.125 117.526 114.554 -0.255 0.000 2.869 53 T HA 0.313 4.658 4.350 -0.008 0.000 0.295 53 T C -0.411 174.283 174.700 -0.010 0.000 0.987 53 T CA 0.302 62.357 62.100 -0.074 0.000 1.109 53 T CB -0.110 68.760 68.868 0.003 0.000 0.932 53 T HN 0.235 nan 8.240 nan 0.000 0.518 54 F N 4.066 123.971 119.950 -0.076 0.000 2.436 54 F HA 0.618 5.140 4.527 -0.008 0.000 0.340 54 F C -0.914 174.873 175.800 -0.022 0.000 1.113 54 F CA -1.021 56.944 58.000 -0.059 0.000 1.022 54 F CB 1.032 40.006 39.000 -0.043 0.000 1.128 54 F HN 0.245 nan 8.300 nan 0.000 0.466 55 V N 5.766 125.126 119.914 -0.924 0.000 2.444 55 V HA 0.267 4.382 4.120 -0.008 0.000 0.294 55 V C -0.485 174.943 176.094 -1.109 0.000 1.022 55 V CA -0.955 60.900 62.300 -0.741 0.000 0.850 55 V CB 1.483 33.091 31.823 -0.358 0.000 0.992 55 V HN 0.764 nan 8.190 nan 0.000 0.426 56 E N 3.304 123.052 120.200 -0.754 0.000 2.194 56 E HA 0.638 4.983 4.350 -0.008 0.000 0.284 56 E C 0.135 176.630 176.600 -0.175 0.000 1.035 56 E CA 0.136 56.305 56.400 -0.384 0.000 0.836 56 E CB 1.212 30.931 29.700 0.031 0.000 1.070 56 E HN 0.958 nan 8.360 nan 0.000 0.401 57 G N 3.383 112.116 108.800 -0.112 0.000 2.349 57 G HA2 0.073 4.028 3.960 -0.008 0.000 0.294 57 G HA3 0.073 4.028 3.960 -0.008 0.000 0.294 57 G C -1.784 173.108 174.900 -0.012 0.000 1.380 57 G CA -0.768 44.302 45.100 -0.050 0.000 0.811 57 G HN 0.514 nan 8.290 nan 0.000 0.519 58 D N 0.003 120.406 120.400 0.006 0.000 2.256 58 D HA 0.341 4.976 4.640 -0.008 0.000 0.246 58 D C 1.939 178.258 176.300 0.033 0.000 1.042 58 D CA -0.577 53.440 54.000 0.028 0.000 0.841 58 D CB 1.839 42.656 40.800 0.028 0.000 1.223 58 D HN 0.453 nan 8.370 nan 0.000 0.470 59 I N 1.085 121.690 120.570 0.058 0.000 2.530 59 I HA -0.176 3.989 4.170 -0.008 0.000 0.257 59 I C 1.716 177.854 176.117 0.034 0.000 1.179 59 I CA 0.686 62.019 61.300 0.055 0.000 1.440 59 I CB -0.141 37.926 38.000 0.111 0.000 1.087 59 I HN 0.125 nan 8.210 nan 0.000 0.440 60 R N 1.273 121.797 120.500 0.039 0.000 2.280 60 R HA 0.016 4.352 4.340 -0.008 0.000 0.207 60 R C 0.688 176.998 176.300 0.016 0.000 1.043 60 R CA 0.268 56.384 56.100 0.027 0.000 1.006 60 R CB -0.482 29.836 30.300 0.030 0.000 0.885 60 R HN 0.351 nan 8.270 nan 0.000 0.467 61 N N 1.799 120.508 118.700 0.015 0.000 2.602 61 N HA -0.050 4.685 4.740 -0.008 0.000 0.238 61 N C 0.423 175.938 175.510 0.008 0.000 1.084 61 N CA 0.176 53.233 53.050 0.011 0.000 0.952 61 N CB 0.852 39.346 38.487 0.011 0.000 1.244 61 N HN 0.180 nan 8.380 nan 0.000 0.512 62 E N 2.652 122.855 120.200 0.005 0.000 2.153 62 E HA -0.187 4.159 4.350 -0.008 0.000 0.194 62 E C 1.333 177.939 176.600 0.011 0.000 0.988 62 E CA 1.096 57.498 56.400 0.002 0.000 0.811 62 E CB 0.207 29.905 29.700 -0.004 0.000 0.746 62 E HN 0.675 nan 8.360 nan 0.000 0.466 63 A N 0.968 123.797 122.820 0.015 0.000 1.898 63 A HA -0.160 4.156 4.320 -0.008 0.000 0.216 63 A C 2.118 179.719 177.584 0.029 0.000 1.181 63 A CA 1.248 53.299 52.037 0.023 0.000 0.620 63 A CB -0.604 18.407 19.000 0.019 0.000 0.819 63 A HN 0.378 nan 8.150 nan 0.000 0.442 64 L N -0.924 120.311 121.223 0.021 0.000 2.093 64 L HA -0.126 4.210 4.340 -0.008 0.000 0.208 64 L C 2.291 179.176 176.870 0.025 0.000 1.085 64 L CA 1.842 56.696 54.840 0.022 0.000 0.755 64 L CB -0.428 41.637 42.059 0.011 0.000 0.904 64 L HN 0.280 nan 8.230 nan 0.000 0.435 65 M N -1.013 118.597 119.600 0.017 0.000 2.086 65 M HA -0.148 4.327 4.480 -0.008 0.000 0.261 65 M C 2.224 178.535 176.300 0.019 0.000 1.067 65 M CA 2.051 57.359 55.300 0.014 0.000 1.116 65 M CB -1.791 30.812 32.600 0.004 0.000 1.348 65 M HN 0.263 nan 8.290 nan 0.000 0.407 66 T N 0.158 114.725 114.554 0.022 0.000 2.720 66 T HA -0.192 4.153 4.350 -0.008 0.000 0.268 66 T C 1.819 176.564 174.700 0.076 0.000 1.037 66 T CA 1.680 63.794 62.100 0.023 0.000 1.144 66 T CB -0.219 68.681 68.868 0.054 0.000 0.864 66 T HN 0.465 nan 8.240 nan 0.000 0.444 67 E N 0.412 120.670 120.200 0.097 0.000 2.051 67 E HA -0.085 4.261 4.350 -0.008 0.000 0.192 67 E C 2.187 178.864 176.600 0.129 0.000 0.991 67 E CA 0.878 57.352 56.400 0.122 0.000 0.799 67 E CB -0.187 29.559 29.700 0.076 0.000 0.748 67 E HN 0.466 nan 8.360 nan 0.000 0.449 68 I N 0.840 121.479 120.570 0.115 0.000 2.226 68 I HA -0.304 3.862 4.170 -0.008 0.000 0.245 68 I C 2.342 178.582 176.117 0.206 0.000 1.100 68 I CA 0.855 62.273 61.300 0.196 0.000 1.374 68 I CB -0.160 37.897 38.000 0.096 0.000 1.057 68 I HN 0.220 nan 8.210 nan 0.000 0.413 69 L N -0.394 120.878 121.223 0.082 0.000 2.046 69 L HA -0.265 4.071 4.340 -0.008 0.000 0.208 69 L C 2.713 179.594 176.870 0.018 0.000 1.077 69 L CA 1.308 56.157 54.840 0.016 0.000 0.747 69 L CB -0.863 41.145 42.059 -0.085 0.000 0.896 69 L HN 0.356 nan 8.230 nan 0.000 0.432 70 H N -0.340 118.755 119.070 0.040 0.000 2.307 70 H HA -0.125 4.427 4.556 -0.007 0.000 0.303 70 H C 1.909 177.228 175.328 -0.015 0.000 1.073 70 H CA 1.494 57.549 56.048 0.012 0.000 1.338 70 H CB -0.118 29.644 29.762 -0.000 0.000 1.389 70 H HN 0.292 nan 8.280 nan 0.000 0.503 71 D N 0.113 120.575 120.400 0.103 0.000 2.158 71 D HA -0.139 4.497 4.640 -0.008 0.000 0.197 71 D C 1.492 177.616 176.300 -0.293 0.000 0.995 71 D CA 1.247 55.175 54.000 -0.119 0.000 0.846 71 D CB -0.240 40.428 40.800 -0.219 0.000 0.941 71 D HN 0.548 nan 8.370 nan 0.000 0.456 72 H N -0.850 118.247 119.070 0.044 0.000 2.549 72 H HA 0.483 5.034 4.556 -0.008 0.000 0.279 72 H C 0.485 175.830 175.328 0.028 0.000 1.018 72 H CA 0.422 56.490 56.048 0.032 0.000 1.175 72 H CB 0.440 30.216 29.762 0.023 0.000 1.485 72 H HN -0.004 nan 8.280 nan 0.000 0.543 73 A N 1.605 124.485 122.820 0.100 0.000 2.466 73 A HA -0.201 4.114 4.320 -0.008 0.000 0.295 73 A C 0.372 177.992 177.584 0.060 0.000 1.465 73 A CA 0.147 52.224 52.037 0.067 0.000 0.744 73 A CB -2.298 16.735 19.000 0.055 0.000 1.098 73 A HN 0.263 nan 8.150 nan 0.000 0.402 74 I N 0.716 121.317 120.570 0.052 0.000 2.588 74 I HA 0.085 4.250 4.170 -0.008 0.000 0.283 74 I C 1.049 177.158 176.117 -0.013 0.000 1.119 74 I CA 0.291 61.607 61.300 0.026 0.000 1.419 74 I CB 0.646 38.655 38.000 0.015 0.000 1.394 74 I HN 0.451 nan 8.210 nan 0.000 0.562 75 D N 2.654 123.045 120.400 -0.015 0.000 2.380 75 D HA 0.026 4.662 4.640 -0.008 0.000 0.212 75 D C 0.770 177.029 176.300 -0.068 0.000 1.021 75 D CA 0.850 54.827 54.000 -0.038 0.000 0.884 75 D CB 0.928 41.719 40.800 -0.015 0.000 1.001 75 D HN 0.542 nan 8.370 nan 0.000 0.506 76 T N -0.106 114.416 114.554 -0.054 0.000 2.894 76 T HA 0.466 4.812 4.350 -0.008 0.000 0.309 76 T C -1.765 172.911 174.700 -0.041 0.000 1.208 76 T CA -0.549 61.515 62.100 -0.059 0.000 1.016 76 T CB 1.856 70.686 68.868 -0.063 0.000 1.192 76 T HN -0.310 nan 8.240 nan 0.000 0.491 77 V N 4.901 124.800 119.914 -0.024 0.000 2.540 77 V HA 0.591 4.707 4.120 -0.008 0.000 0.302 77 V C -0.417 175.568 176.094 -0.182 0.000 1.035 77 V CA -0.773 61.510 62.300 -0.029 0.000 0.873 77 V CB 1.736 33.635 31.823 0.128 0.000 0.992 77 V HN 0.791 nan 8.190 nan 0.000 0.428 78 I N 4.191 124.659 120.570 -0.171 0.000 2.354 78 I HA 0.329 4.494 4.170 -0.008 0.000 0.286 78 I C -0.549 175.393 176.117 -0.291 0.000 1.007 78 I CA -0.599 60.517 61.300 -0.306 0.000 1.167 78 I CB 1.089 38.950 38.000 -0.231 0.000 1.320 78 I HN 0.654 nan 8.210 nan 0.000 0.458 79 H N 6.833 125.580 119.070 -0.539 0.000 2.818 79 H HA 0.311 4.862 4.556 -0.008 0.000 0.269 79 H C -0.311 174.893 175.328 -0.207 0.000 1.277 79 H CA -0.567 55.329 56.048 -0.253 0.000 1.290 79 H CB 0.224 29.905 29.762 -0.135 0.000 1.479 79 H HN 0.432 nan 8.280 nan 0.000 0.507 80 F N 2.130 122.048 119.950 -0.054 0.000 2.714 80 F HA 0.347 4.870 4.527 -0.007 0.000 0.294 80 F C 1.654 177.380 175.800 -0.125 0.000 1.120 80 F CA 0.406 58.338 58.000 -0.114 0.000 1.398 80 F CB -0.078 38.899 39.000 -0.040 0.000 1.120 80 F HN 0.528 nan 8.300 nan 0.000 0.589 81 A N 0.608 123.495 122.820 0.111 0.000 2.462 81 A HA 0.564 4.879 4.320 -0.008 0.000 0.243 81 A C 0.704 178.334 177.584 0.076 0.000 1.076 81 A CA 0.835 52.959 52.037 0.144 0.000 0.773 81 A CB -0.525 18.629 19.000 0.255 0.000 1.010 81 A HN 0.511 nan 8.150 nan 0.000 0.493 82 G N -0.133 108.728 108.800 0.102 0.000 2.341 82 G HA2 0.408 4.364 3.960 -0.008 0.000 0.293 82 G HA3 0.408 4.364 3.960 -0.008 0.000 0.293 82 G C -1.322 173.607 174.900 0.048 0.000 1.298 82 G CA -0.951 44.202 45.100 0.089 0.000 0.868 82 G HN 0.802 nan 8.290 nan 0.000 0.540 83 L N 0.143 121.350 121.223 -0.027 0.000 2.334 83 L HA 0.620 4.955 4.340 -0.008 0.000 0.275 83 L C 0.909 177.880 176.870 0.167 0.000 1.036 83 L CA -0.740 54.030 54.840 -0.117 0.000 0.807 83 L CB 1.953 43.567 42.059 -0.741 0.000 1.231 83 L HN 0.918 nan 8.230 nan 0.000 0.438 84 K N 0.538 121.014 120.400 0.127 0.000 2.562 84 K HA 0.392 4.707 4.320 -0.008 0.000 0.201 84 K C -0.069 176.316 176.600 -0.358 0.000 1.131 84 K CA -0.366 55.766 56.287 -0.259 0.000 1.059 84 K CB 0.980 33.356 32.500 -0.208 0.000 0.913 84 K HN 0.425 nan 8.250 nan 0.000 0.563 85 A N 1.566 124.391 122.820 0.007 0.000 2.410 85 A HA 0.308 4.623 4.320 -0.008 0.000 0.292 85 A C 1.298 178.728 177.584 -0.258 0.000 1.232 85 A CA -0.579 51.411 52.037 -0.079 0.000 0.893 85 A CB 0.153 19.188 19.000 0.059 0.000 1.131 85 A HN 0.092 nan 8.150 nan 0.000 0.530 86 V N 4.085 123.843 119.914 -0.259 0.000 2.231 86 V HA -0.280 3.835 4.120 -0.008 0.000 0.248 86 V C 2.833 178.816 176.094 -0.185 0.000 1.054 86 V CA 2.814 64.992 62.300 -0.203 0.000 1.015 86 V CB -1.341 30.437 31.823 -0.075 0.000 0.638 86 V HN 0.955 nan 8.190 nan 0.000 0.444 87 G N -0.634 108.097 108.800 -0.115 0.000 2.446 87 G HA2 -0.346 3.610 3.960 -0.008 0.000 0.217 87 G HA3 -0.346 3.610 3.960 -0.008 0.000 0.217 87 G C 1.531 176.365 174.900 -0.110 0.000 1.168 87 G CA 1.093 46.139 45.100 -0.090 0.000 0.771 87 G HN 0.649 nan 8.290 nan 0.000 0.551 88 E N 1.091 121.226 120.200 -0.109 0.000 2.118 88 E HA -0.205 4.140 4.350 -0.008 0.000 0.195 88 E C 2.603 179.080 176.600 -0.204 0.000 0.992 88 E CA 1.774 58.133 56.400 -0.068 0.000 0.804 88 E CB -0.317 29.413 29.700 0.051 0.000 0.741 88 E HN 0.513 nan 8.360 nan 0.000 0.458 89 S N -0.127 115.205 115.700 -0.614 0.000 2.400 89 S HA -0.134 4.331 4.470 -0.008 0.000 0.232 89 S C 2.053 176.464 174.600 -0.314 0.000 1.025 89 S CA 1.278 58.948 58.200 -0.884 0.000 0.993 89 S CB -0.435 62.082 63.200 -1.138 0.000 0.808 89 S HN 0.200 nan 8.310 nan 0.000 0.478 90 V N 1.512 121.309 119.914 -0.194 0.000 2.515 90 V HA -0.080 4.035 4.120 -0.008 0.000 0.250 90 V C 2.856 178.929 176.094 -0.035 0.000 1.058 90 V CA 1.636 63.886 62.300 -0.082 0.000 1.064 90 V CB -0.650 31.137 31.823 -0.059 0.000 0.675 90 V HN 0.483 nan 8.190 nan 0.000 0.461 91 Q N 0.059 119.838 119.800 -0.035 0.000 2.212 91 Q HA 0.061 4.396 4.340 -0.008 0.000 0.199 91 Q C 1.053 177.077 176.000 0.040 0.000 0.950 91 Q CA 0.871 56.678 55.803 0.007 0.000 0.863 91 Q CB 0.118 28.865 28.738 0.014 0.000 0.944 91 Q HN 0.517 nan 8.270 nan 0.000 0.465 92 K N 0.780 121.212 120.400 0.054 0.000 2.954 92 K HA 0.191 4.506 4.320 -0.008 0.000 0.171 92 K C -1.999 174.710 176.600 0.182 0.000 1.079 92 K CA -1.238 55.124 56.287 0.125 0.000 0.908 92 K CB 1.611 34.216 32.500 0.175 0.000 1.142 92 K HN -0.123 nan 8.250 nan 0.000 0.613 93 P HA -0.201 nan 4.420 nan 0.000 0.215 93 P C 1.287 178.744 177.300 0.262 0.000 1.157 93 P CA 1.160 64.359 63.100 0.165 0.000 0.868 93 P CB 0.246 32.081 31.700 0.225 0.000 0.788 94 L N -0.084 121.295 121.223 0.260 0.000 2.013 94 L HA -0.193 4.143 4.340 -0.008 0.000 0.212 94 L C 2.689 179.679 176.870 0.200 0.000 1.073 94 L CA 1.796 56.788 54.840 0.252 0.000 0.753 94 L CB -1.241 40.915 42.059 0.162 0.000 0.890 94 L HN 0.043 nan 8.230 nan 0.000 0.432 95 E N -0.670 119.626 120.200 0.159 0.000 2.160 95 E HA -0.237 4.108 4.350 -0.008 0.000 0.195 95 E C 2.137 178.701 176.600 -0.060 0.000 0.991 95 E CA 1.491 57.928 56.400 0.061 0.000 0.810 95 E CB -0.086 29.647 29.700 0.054 0.000 0.742 95 E HN 0.483 nan 8.360 nan 0.000 0.466 96 Y N -0.895 119.397 120.300 -0.014 0.000 2.184 96 Y HA -0.193 4.352 4.550 -0.008 0.000 0.290 96 Y C 2.023 177.864 175.900 -0.098 0.000 1.129 96 Y CA 1.155 59.209 58.100 -0.078 0.000 1.144 96 Y CB -0.427 37.916 38.460 -0.195 0.000 0.995 96 Y HN 0.101 nan 8.280 nan 0.000 0.513 97 Y N -0.243 120.171 120.300 0.189 0.000 2.224 97 Y HA -0.224 4.321 4.550 -0.007 0.000 0.289 97 Y C 2.290 178.229 175.900 0.066 0.000 1.146 97 Y CA 1.436 59.601 58.100 0.110 0.000 1.182 97 Y CB -0.721 37.788 38.460 0.081 0.000 0.983 97 Y HN 0.136 nan 8.280 nan 0.000 0.524 98 D N -0.434 120.074 120.400 0.179 0.000 2.084 98 D HA -0.161 4.474 4.640 -0.008 0.000 0.196 98 D C 1.760 178.102 176.300 0.070 0.000 0.985 98 D CA 1.437 55.500 54.000 0.104 0.000 0.826 98 D CB -0.279 40.565 40.800 0.074 0.000 0.978 98 D HN 0.215 nan 8.370 nan 0.000 0.456 99 N N -0.130 118.585 118.700 0.024 0.000 2.188 99 N HA -0.106 4.629 4.740 -0.008 0.000 0.184 99 N C 1.263 176.825 175.510 0.086 0.000 1.018 99 N CA 0.880 53.942 53.050 0.020 0.000 0.858 99 N CB -0.107 38.341 38.487 -0.065 0.000 0.989 99 N HN 0.243 nan 8.380 nan 0.000 0.426 100 N N 0.350 119.107 118.700 0.095 0.000 2.333 100 N HA 0.003 4.738 4.740 -0.008 0.000 0.183 100 N C 2.027 177.635 175.510 0.163 0.000 1.030 100 N CA 0.473 53.621 53.050 0.163 0.000 0.867 100 N CB -0.581 38.000 38.487 0.157 0.000 1.027 100 N HN -0.050 nan 8.380 nan 0.000 0.435 101 V N 1.849 121.853 119.914 0.150 0.000 2.239 101 V HA -0.133 3.982 4.120 -0.008 0.000 0.242 101 V C 2.148 178.281 176.094 0.064 0.000 1.038 101 V CA 1.643 64.009 62.300 0.110 0.000 1.002 101 V CB -0.777 31.142 31.823 0.160 0.000 0.641 101 V HN 0.275 nan 8.190 nan 0.000 0.449 102 N N 1.095 119.841 118.700 0.076 0.000 2.104 102 N HA -0.124 4.611 4.740 -0.008 0.000 0.190 102 N C 1.836 177.367 175.510 0.035 0.000 1.024 102 N CA 1.870 54.943 53.050 0.039 0.000 0.853 102 N CB -0.694 37.819 38.487 0.044 0.000 1.008 102 N HN 0.391 nan 8.380 nan 0.000 0.424 103 G N -1.031 107.812 108.800 0.071 0.000 2.476 103 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.218 103 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.218 103 G C 1.524 176.468 174.900 0.073 0.000 1.164 103 G CA 1.612 46.767 45.100 0.090 0.000 0.768 103 G HN 0.409 nan 8.290 nan 0.000 0.560 104 T N 0.845 115.463 114.554 0.107 0.000 2.821 104 T HA -0.063 4.283 4.350 -0.008 0.000 0.267 104 T C 2.242 176.871 174.700 -0.117 0.000 1.046 104 T CA 1.044 63.151 62.100 0.011 0.000 1.139 104 T CB -0.167 68.734 68.868 0.055 0.000 0.871 104 T HN 0.148 nan 8.240 nan 0.000 0.454 105 L N 1.401 122.571 121.223 -0.089 0.000 2.046 105 L HA -0.032 4.303 4.340 -0.008 0.000 0.208 105 L C 2.395 179.203 176.870 -0.104 0.000 1.077 105 L CA 1.704 56.472 54.840 -0.121 0.000 0.747 105 L CB -0.350 41.655 42.059 -0.089 0.000 0.896 105 L HN -0.017 nan 8.230 nan 0.000 0.432 106 R N -0.524 119.938 120.500 -0.063 0.000 2.092 106 R HA -0.098 4.237 4.340 -0.008 0.000 0.231 106 R C 2.192 178.458 176.300 -0.057 0.000 1.119 106 R CA 1.569 57.640 56.100 -0.048 0.000 0.970 106 R CB -1.092 29.196 30.300 -0.019 0.000 0.864 106 R HN 0.414 nan 8.270 nan 0.000 0.440 107 L N 1.824 123.000 121.223 -0.078 0.000 1.994 107 L HA -0.099 4.236 4.340 -0.008 0.000 0.208 107 L C 2.217 179.036 176.870 -0.086 0.000 1.071 107 L CA 1.628 56.418 54.840 -0.083 0.000 0.745 107 L CB -0.532 41.438 42.059 -0.149 0.000 0.892 107 L HN 0.171 nan 8.230 nan 0.000 0.431 108 I N -3.525 116.942 120.570 -0.172 0.000 2.676 108 I HA -0.096 4.070 4.170 -0.008 0.000 0.259 108 I C 2.144 178.219 176.117 -0.070 0.000 1.194 108 I CA 1.111 62.315 61.300 -0.159 0.000 1.473 108 I CB -0.817 36.941 38.000 -0.404 0.000 1.096 108 I HN 0.142 nan 8.210 nan 0.000 0.443 109 S N 1.721 117.363 115.700 -0.095 0.000 2.368 109 S HA -0.037 4.428 4.470 -0.008 0.000 0.224 109 S C 2.338 176.927 174.600 -0.017 0.000 1.029 109 S CA 1.427 59.588 58.200 -0.065 0.000 0.988 109 S CB -0.304 62.856 63.200 -0.066 0.000 0.838 109 S HN 0.682 nan 8.310 nan 0.000 0.462 110 A N 1.307 124.119 122.820 -0.015 0.000 1.933 110 A HA -0.037 4.279 4.320 -0.008 0.000 0.218 110 A C 2.121 179.702 177.584 -0.006 0.000 1.175 110 A CA 1.313 53.346 52.037 -0.007 0.000 0.628 110 A CB -0.574 18.421 19.000 -0.009 0.000 0.814 110 A HN 0.457 nan 8.150 nan 0.000 0.444 111 M N -1.103 118.516 119.600 0.033 0.000 2.080 111 M HA -0.169 4.306 4.480 -0.008 0.000 0.260 111 M C 2.407 178.768 176.300 0.101 0.000 1.068 111 M CA 1.333 56.667 55.300 0.056 0.000 1.109 111 M CB -0.299 32.403 32.600 0.169 0.000 1.342 111 M HN 0.285 nan 8.290 nan 0.000 0.405 112 R N 0.107 120.720 120.500 0.188 0.000 2.083 112 R HA -0.115 4.220 4.340 -0.008 0.000 0.237 112 R C 2.229 178.575 176.300 0.076 0.000 1.137 112 R CA 1.801 58.009 56.100 0.181 0.000 0.951 112 R CB -1.132 29.221 30.300 0.088 0.000 0.851 112 R HN 0.436 nan 8.270 nan 0.000 0.434 113 A N 1.007 123.848 122.820 0.034 0.000 1.902 113 A HA -0.057 4.258 4.320 -0.008 0.000 0.217 113 A C 2.110 179.688 177.584 -0.009 0.000 1.181 113 A CA 1.828 53.882 52.037 0.027 0.000 0.623 113 A CB -0.382 18.635 19.000 0.028 0.000 0.818 113 A HN 0.364 nan 8.150 nan 0.000 0.443 114 A N -0.807 121.926 122.820 -0.146 0.000 2.307 114 A HA 0.233 4.548 4.320 -0.008 0.000 0.218 114 A C 0.595 178.046 177.584 -0.222 0.000 1.228 114 A CA 0.430 52.203 52.037 -0.441 0.000 0.857 114 A CB -0.527 18.090 19.000 -0.640 0.000 0.897 114 A HN 0.623 nan 8.150 nan 0.000 0.495 115 N N -0.897 117.758 118.700 -0.076 0.000 2.754 115 N HA -0.128 4.608 4.740 -0.008 0.000 0.248 115 N C -0.441 174.996 175.510 -0.122 0.000 1.093 115 N CA 0.882 53.905 53.050 -0.045 0.000 0.699 115 N CB -1.823 36.661 38.487 -0.004 0.000 1.016 115 N HN 0.265 nan 8.380 nan 0.000 0.552 116 V N 0.947 120.755 119.914 -0.177 0.000 2.439 116 V HA 0.254 4.370 4.120 -0.008 0.000 0.282 116 V C 1.185 176.902 176.094 -0.629 0.000 1.039 116 V CA -0.162 61.969 62.300 -0.282 0.000 0.913 116 V CB 1.709 33.408 31.823 -0.206 0.000 0.983 116 V HN 0.340 nan 8.190 nan 0.000 0.460 117 K N 1.720 121.658 120.400 -0.771 0.000 2.619 117 K HA 0.388 4.703 4.320 -0.008 0.000 0.201 117 K C -0.250 175.778 176.600 -0.954 0.000 1.090 117 K CA -0.477 54.917 56.287 -1.488 0.000 1.063 117 K CB 0.468 32.374 32.500 -0.991 0.000 0.810 117 K HN 0.464 nan 8.250 nan 0.000 0.506 118 N N 1.394 119.774 118.700 -0.533 0.000 2.399 118 N HA 0.364 5.099 4.740 -0.008 0.000 0.280 118 N C -1.927 173.589 175.510 0.008 0.000 1.008 118 N CA -0.329 52.620 53.050 -0.167 0.000 0.894 118 N CB 1.327 39.757 38.487 -0.095 0.000 1.273 118 N HN 0.123 nan 8.380 nan 0.000 0.486 119 F N 1.932 121.867 119.950 -0.026 0.000 2.588 119 F HA 0.620 5.142 4.527 -0.008 0.000 0.310 119 F C -1.134 174.737 175.800 0.120 0.000 1.082 119 F CA -0.875 57.168 58.000 0.071 0.000 0.929 119 F CB 1.517 40.650 39.000 0.221 0.000 1.254 119 F HN 0.258 nan 8.300 nan 0.000 0.455 120 I N 5.687 126.030 120.570 -0.378 0.000 2.478 120 I HA 0.278 4.444 4.170 -0.008 0.000 0.287 120 I C -1.593 174.309 176.117 -0.358 0.000 1.042 120 I CA -0.753 60.417 61.300 -0.218 0.000 1.067 120 I CB 1.848 39.755 38.000 -0.155 0.000 1.233 120 I HN 0.387 nan 8.210 nan 0.000 0.431 121 F N 4.836 124.636 119.950 -0.250 0.000 2.469 121 F HA 0.442 4.964 4.527 -0.008 0.000 0.332 121 F C 0.310 175.993 175.800 -0.194 0.000 1.103 121 F CA -0.862 57.018 58.000 -0.201 0.000 0.979 121 F CB 1.897 40.956 39.000 0.098 0.000 1.137 121 F HN 0.272 nan 8.300 nan 0.000 0.463 122 S N 4.219 119.327 115.700 -0.987 0.000 2.503 122 S HA 0.206 4.671 4.470 -0.008 0.000 0.317 122 S C 0.234 173.924 174.600 -1.516 0.000 1.162 122 S CA -0.038 57.540 58.200 -1.035 0.000 1.124 122 S CB -0.078 62.783 63.200 -0.566 0.000 1.207 122 S HN 0.696 nan 8.310 nan 0.000 0.538 123 S N 2.502 117.467 115.700 -1.225 0.000 2.623 123 S HA 0.795 5.260 4.470 -0.008 0.000 0.287 123 S C -0.125 174.093 174.600 -0.636 0.000 1.123 123 S CA -0.545 57.165 58.200 -0.816 0.000 1.016 123 S CB 1.429 64.395 63.200 -0.388 0.000 1.233 123 S HN 0.555 nan 8.310 nan 0.000 0.512 124 S N -1.244 114.233 115.700 -0.371 0.000 2.550 124 S HA 0.598 5.064 4.470 -0.008 0.000 0.270 124 S C 0.302 174.751 174.600 -0.252 0.000 1.145 124 S CA 0.026 58.074 58.200 -0.254 0.000 0.852 124 S CB 1.044 64.141 63.200 -0.170 0.000 1.119 124 S HN 1.010 nan 8.310 nan 0.000 0.465 125 A N 2.112 124.740 122.820 -0.320 0.000 2.186 125 A HA 0.006 4.321 4.320 -0.008 0.000 0.219 125 A C 2.015 179.544 177.584 -0.092 0.000 1.159 125 A CA 2.264 54.154 52.037 -0.245 0.000 0.680 125 A CB -1.144 17.503 19.000 -0.589 0.000 0.787 125 A HN 0.882 nan 8.150 nan 0.000 0.467 126 T N -0.256 114.223 114.554 -0.126 0.000 2.881 126 T HA -0.121 4.224 4.350 -0.008 0.000 0.270 126 T C 1.793 176.389 174.700 -0.173 0.000 1.068 126 T CA 1.950 63.984 62.100 -0.110 0.000 1.131 126 T CB -0.755 68.074 68.868 -0.065 0.000 0.871 126 T HN 0.720 nan 8.240 nan 0.000 0.479 127 V N -1.311 118.445 119.914 -0.264 0.000 2.867 127 V HA -0.054 4.061 4.120 -0.008 0.000 0.260 127 V C 1.920 177.782 176.094 -0.387 0.000 1.099 127 V CA 1.273 63.377 62.300 -0.326 0.000 1.122 127 V CB -1.462 30.133 31.823 -0.381 0.000 0.708 127 V HN 0.515 nan 8.190 nan 0.000 0.490 128 Y N 2.368 122.496 120.300 -0.287 0.000 2.516 128 Y HA 0.441 4.986 4.550 -0.008 0.000 0.291 128 Y C 2.034 177.723 175.900 -0.352 0.000 1.131 128 Y CA 0.597 58.457 58.100 -0.399 0.000 1.281 128 Y CB -0.653 37.265 38.460 -0.903 0.000 1.013 128 Y HN 0.586 nan 8.280 nan 0.000 0.554 129 G N 0.458 109.173 108.800 -0.142 0.000 2.601 129 G HA2 -0.374 3.582 3.960 -0.008 0.000 0.252 129 G HA3 -0.374 3.582 3.960 -0.008 0.000 0.252 129 G C -0.502 174.338 174.900 -0.100 0.000 1.294 129 G CA -0.004 45.031 45.100 -0.108 0.000 0.912 129 G HN 0.318 nan 8.290 nan 0.000 0.574 130 D N 1.147 121.511 120.400 -0.059 0.000 2.608 130 D HA 0.192 4.827 4.640 -0.008 0.000 0.224 130 D C 0.375 176.655 176.300 -0.033 0.000 1.123 130 D CA -0.188 53.797 54.000 -0.026 0.000 1.030 130 D CB -0.705 40.092 40.800 -0.005 0.000 1.093 130 D HN 0.436 nan 8.370 nan 0.000 0.497 131 N N 2.787 121.460 118.700 -0.044 0.000 2.408 131 N HA 0.125 4.861 4.740 -0.008 0.000 0.257 131 N C -1.632 173.914 175.510 0.060 0.000 1.064 131 N CA -1.518 51.502 53.050 -0.050 0.000 0.952 131 N CB 1.747 40.140 38.487 -0.157 0.000 1.093 131 N HN 0.235 nan 8.380 nan 0.000 0.490 132 P HA -0.040 nan 4.420 nan 0.000 0.223 132 P C -0.386 176.919 177.300 0.009 0.000 1.151 132 P CA 0.881 63.987 63.100 0.011 0.000 0.787 132 P CB 0.456 32.145 31.700 -0.019 0.000 0.788 133 K N 1.651 122.034 120.400 -0.027 0.000 2.349 133 K HA 0.341 4.656 4.320 -0.008 0.000 0.289 133 K C 0.545 177.252 176.600 0.178 0.000 1.064 133 K CA -0.156 56.136 56.287 0.009 0.000 0.947 133 K CB 0.328 32.717 32.500 -0.184 0.000 1.007 133 K HN 0.229 nan 8.250 nan 0.000 0.478 134 I N 0.748 121.321 120.570 0.005 0.000 2.730 134 I HA 0.563 4.728 4.170 -0.008 0.000 0.298 134 I C -2.536 173.373 176.117 -0.347 0.000 1.089 134 I CA -2.697 58.458 61.300 -0.243 0.000 1.041 134 I CB 2.097 39.742 38.000 -0.592 0.000 1.235 134 I HN 0.384 nan 8.210 nan 0.000 0.423 135 P HA 0.183 nan 4.420 nan 0.000 0.272 135 P C -1.386 175.789 177.300 -0.208 0.000 1.240 135 P CA 0.114 62.843 63.100 -0.619 0.000 0.791 135 P CB 0.341 31.749 31.700 -0.485 0.000 0.978 136 Y N -0.309 119.753 120.300 -0.396 0.000 2.335 136 Y HA 0.251 4.797 4.550 -0.007 0.000 0.331 136 Y C 0.734 176.154 175.900 -0.800 0.000 1.094 136 Y CA -0.822 56.885 58.100 -0.655 0.000 1.253 136 Y CB 0.508 38.529 38.460 -0.732 0.000 1.203 136 Y HN -0.021 nan 8.280 nan 0.000 0.508 137 V N 4.019 123.210 119.914 -1.205 0.000 2.769 137 V HA 0.207 4.322 4.120 -0.008 0.000 0.312 137 V C 0.497 176.349 176.094 -0.404 0.000 1.061 137 V CA -0.920 60.945 62.300 -0.724 0.000 0.931 137 V CB 1.998 33.313 31.823 -0.847 0.000 1.010 137 V HN 0.643 nan 8.190 nan 0.000 0.433 138 E N 1.213 121.380 120.200 -0.054 0.000 2.331 138 E HA -0.153 4.192 4.350 -0.008 0.000 0.199 138 E C 1.941 178.578 176.600 0.062 0.000 1.008 138 E CA 1.304 57.759 56.400 0.092 0.000 0.843 138 E CB -0.133 29.590 29.700 0.038 0.000 0.761 138 E HN 0.821 nan 8.360 nan 0.000 0.507 139 S N -0.074 115.624 115.700 -0.002 0.000 2.522 139 S HA 0.001 4.467 4.470 -0.008 0.000 0.227 139 S C 0.444 175.197 174.600 0.255 0.000 0.986 139 S CA -0.154 58.099 58.200 0.090 0.000 0.929 139 S CB -0.188 63.057 63.200 0.076 0.000 0.769 139 S HN -0.027 nan 8.310 nan 0.000 0.529 140 F N 4.089 124.098 119.950 0.098 0.000 2.471 140 F HA 0.438 4.962 4.527 -0.006 0.000 0.353 140 F C -1.864 173.977 175.800 0.069 0.000 1.113 140 F CA -3.314 54.733 58.000 0.077 0.000 1.262 140 F CB -0.516 38.539 39.000 0.093 0.000 1.146 140 F HN 0.056 nan 8.300 nan 0.000 0.578 141 P HA 0.114 nan 4.420 nan 0.000 0.272 141 P C -0.239 177.099 177.300 0.064 0.000 1.223 141 P CA -0.322 62.826 63.100 0.080 0.000 0.784 141 P CB 0.393 32.103 31.700 0.018 0.000 0.923 142 T N -0.665 113.877 114.554 -0.019 0.000 2.802 142 T HA 0.493 4.838 4.350 -0.008 0.000 0.305 142 T C 0.788 175.446 174.700 -0.070 0.000 1.053 142 T CA -0.120 61.926 62.100 -0.090 0.000 1.058 142 T CB 0.491 69.263 68.868 -0.159 0.000 0.988 142 T HN 0.548 nan 8.240 nan 0.000 0.539 143 G N -0.290 108.455 108.800 -0.091 0.000 3.122 143 G HA2 0.579 4.534 3.960 -0.008 0.000 0.180 143 G HA3 0.579 4.534 3.960 -0.008 0.000 0.180 143 G C -0.914 173.940 174.900 -0.076 0.000 1.279 143 G CA -0.821 44.233 45.100 -0.077 0.000 0.987 143 G HN 0.796 nan 8.290 nan 0.000 0.589 144 T N 2.716 117.232 114.554 -0.063 0.000 2.821 144 T HA 0.517 4.862 4.350 -0.008 0.000 0.307 144 T C -2.503 172.169 174.700 -0.048 0.000 1.034 144 T CA -0.632 61.438 62.100 -0.050 0.000 0.953 144 T CB 1.571 70.419 68.868 -0.034 0.000 0.968 144 T HN 0.128 nan 8.240 nan 0.000 0.462 145 P HA 0.142 nan 4.420 nan 0.000 0.268 145 P C 0.704 177.992 177.300 -0.020 0.000 1.208 145 P CA -0.243 62.827 63.100 -0.050 0.000 0.777 145 P CB 0.650 32.306 31.700 -0.074 0.000 0.875 146 Q N -0.145 119.652 119.800 -0.006 0.000 2.360 146 Q HA 0.093 4.428 4.340 -0.008 0.000 0.202 146 Q C 0.467 176.474 176.000 0.011 0.000 0.915 146 Q CA 0.531 56.338 55.803 0.007 0.000 0.943 146 Q CB 0.099 28.844 28.738 0.012 0.000 1.064 146 Q HN 0.587 nan 8.270 nan 0.000 0.511 147 S N -1.485 114.221 115.700 0.010 0.000 2.638 147 S HA 0.505 4.970 4.470 -0.008 0.000 0.302 147 S C -2.320 172.270 174.600 -0.016 0.000 1.096 147 S CA -1.431 56.769 58.200 -0.001 0.000 0.953 147 S CB 2.319 65.526 63.200 0.011 0.000 1.107 147 S HN -0.280 nan 8.310 nan 0.000 0.503 148 P HA -0.090 nan 4.420 nan 0.000 0.217 148 P C 1.169 178.337 177.300 -0.219 0.000 1.150 148 P CA 0.969 63.982 63.100 -0.144 0.000 0.832 148 P CB -0.207 31.371 31.700 -0.202 0.000 0.787 149 Y N 0.936 121.079 120.300 -0.261 0.000 2.053 149 Y HA -0.206 4.340 4.550 -0.007 0.000 0.277 149 Y C 2.442 178.312 175.900 -0.049 0.000 1.159 149 Y CA 2.281 60.300 58.100 -0.135 0.000 1.125 149 Y CB -1.296 37.078 38.460 -0.143 0.000 0.969 149 Y HN -0.114 nan 8.280 nan 0.000 0.492 150 G N 0.189 108.839 108.800 -0.250 0.000 2.440 150 G HA2 -0.265 3.691 3.960 -0.008 0.000 0.218 150 G HA3 -0.265 3.691 3.960 -0.008 0.000 0.218 150 G C 1.723 176.493 174.900 -0.216 0.000 1.154 150 G CA 1.038 45.955 45.100 -0.304 0.000 0.767 150 G HN 0.416 nan 8.290 nan 0.000 0.552 151 K N 0.802 121.145 120.400 -0.095 0.000 2.057 151 K HA -0.117 4.198 4.320 -0.008 0.000 0.207 151 K C 3.034 179.659 176.600 0.043 0.000 1.049 151 K CA 1.547 57.838 56.287 0.007 0.000 0.931 151 K CB -0.197 32.380 32.500 0.130 0.000 0.714 151 K HN 0.484 nan 8.250 nan 0.000 0.440 152 S N 1.088 116.785 115.700 -0.005 0.000 2.382 152 S HA -0.115 4.351 4.470 -0.008 0.000 0.228 152 S C 1.859 176.467 174.600 0.014 0.000 1.027 152 S CA 0.887 59.122 58.200 0.059 0.000 0.991 152 S CB -0.056 63.116 63.200 -0.047 0.000 0.823 152 S HN 0.082 nan 8.310 nan 0.000 0.469 153 K N 1.077 121.403 120.400 -0.123 0.000 2.026 153 K HA 0.119 4.435 4.320 -0.008 0.000 0.208 153 K C 2.130 178.739 176.600 0.016 0.000 1.048 153 K CA 0.988 57.244 56.287 -0.053 0.000 0.929 153 K CB -1.126 31.205 32.500 -0.282 0.000 0.713 153 K HN 0.434 nan 8.250 nan 0.000 0.439 154 L N 1.077 122.264 121.223 -0.061 0.000 2.056 154 L HA -0.053 4.282 4.340 -0.008 0.000 0.207 154 L C 2.192 179.038 176.870 -0.040 0.000 1.078 154 L CA 1.500 56.302 54.840 -0.063 0.000 0.749 154 L CB -0.460 41.545 42.059 -0.089 0.000 0.901 154 L HN 0.130 nan 8.230 nan 0.000 0.433 155 M N -1.777 117.815 119.600 -0.013 0.000 2.106 155 M HA -0.240 4.235 4.480 -0.008 0.000 0.259 155 M C 2.059 178.322 176.300 -0.061 0.000 1.068 155 M CA 1.844 57.133 55.300 -0.019 0.000 1.100 155 M CB -0.407 32.213 32.600 0.034 0.000 1.351 155 M HN 0.170 nan 8.290 nan 0.000 0.404 156 V N 0.004 119.877 119.914 -0.068 0.000 2.358 156 V HA -0.243 3.873 4.120 -0.008 0.000 0.246 156 V C 2.093 178.045 176.094 -0.237 0.000 1.047 156 V CA 1.812 63.984 62.300 -0.213 0.000 1.035 156 V CB -0.744 30.855 31.823 -0.373 0.000 0.658 156 V HN 0.471 nan 8.190 nan 0.000 0.452 157 E N -0.200 119.944 120.200 -0.093 0.000 2.118 157 E HA -0.294 4.051 4.350 -0.008 0.000 0.195 157 E C 2.352 178.893 176.600 -0.099 0.000 0.992 157 E CA 1.577 57.946 56.400 -0.053 0.000 0.804 157 E CB -0.112 29.585 29.700 -0.005 0.000 0.741 157 E HN 0.687 nan 8.360 nan 0.000 0.458 158 Q N 0.179 119.918 119.800 -0.101 0.000 2.079 158 Q HA -0.109 4.227 4.340 -0.008 0.000 0.200 158 Q C 2.268 178.188 176.000 -0.133 0.000 0.974 158 Q CA 0.960 56.700 55.803 -0.105 0.000 0.840 158 Q CB -0.017 28.667 28.738 -0.090 0.000 0.898 158 Q HN 0.305 nan 8.270 nan 0.000 0.430 159 I N 0.602 121.080 120.570 -0.153 0.000 2.226 159 I HA -0.297 3.869 4.170 -0.008 0.000 0.245 159 I C 2.106 178.081 176.117 -0.236 0.000 1.100 159 I CA 1.048 62.236 61.300 -0.186 0.000 1.374 159 I CB -0.186 37.699 38.000 -0.191 0.000 1.057 159 I HN 0.230 nan 8.210 nan 0.000 0.413 160 L N -0.083 120.989 121.223 -0.251 0.000 2.042 160 L HA -0.241 4.094 4.340 -0.008 0.000 0.210 160 L C 2.606 179.347 176.870 -0.216 0.000 1.076 160 L CA 1.678 56.358 54.840 -0.267 0.000 0.749 160 L CB -1.065 40.876 42.059 -0.196 0.000 0.893 160 L HN 0.293 nan 8.230 nan 0.000 0.432 161 T N -0.980 113.476 114.554 -0.162 0.000 2.708 161 T HA -0.172 4.174 4.350 -0.008 0.000 0.266 161 T C 1.463 176.070 174.700 -0.154 0.000 1.037 161 T CA 1.502 63.520 62.100 -0.136 0.000 1.146 161 T CB -0.218 68.587 68.868 -0.106 0.000 0.865 161 T HN 0.316 nan 8.240 nan 0.000 0.435 162 D N 0.868 121.169 120.400 -0.164 0.000 2.178 162 D HA -0.018 4.617 4.640 -0.008 0.000 0.202 162 D C 2.032 178.204 176.300 -0.213 0.000 0.974 162 D CA 0.419 54.322 54.000 -0.163 0.000 0.841 162 D CB -0.403 40.307 40.800 -0.151 0.000 0.953 162 D HN 0.181 nan 8.370 nan 0.000 0.478 163 L N 1.021 122.072 121.223 -0.287 0.000 2.017 163 L HA -0.151 4.185 4.340 -0.008 0.000 0.208 163 L C 2.079 178.699 176.870 -0.417 0.000 1.073 163 L CA 1.750 56.345 54.840 -0.409 0.000 0.745 163 L CB -0.728 40.970 42.059 -0.602 0.000 0.894 163 L HN -0.095 nan 8.230 nan 0.000 0.432 164 Q N 0.216 119.816 119.800 -0.333 0.000 2.124 164 Q HA -0.286 4.050 4.340 -0.008 0.000 0.202 164 Q C 2.306 178.218 176.000 -0.147 0.000 0.977 164 Q CA 2.032 57.705 55.803 -0.218 0.000 0.850 164 Q CB -0.174 28.496 28.738 -0.114 0.000 0.901 164 Q HN 0.661 nan 8.270 nan 0.000 0.429 165 K N -0.552 119.761 120.400 -0.144 0.000 2.097 165 K HA -0.080 4.236 4.320 -0.008 0.000 0.206 165 K C 1.766 178.304 176.600 -0.103 0.000 1.049 165 K CA 1.169 57.394 56.287 -0.103 0.000 0.933 165 K CB -0.063 32.379 32.500 -0.096 0.000 0.717 165 K HN 0.158 nan 8.250 nan 0.000 0.442 166 A N 0.179 122.913 122.820 -0.143 0.000 2.072 166 A HA 0.010 4.326 4.320 -0.008 0.000 0.216 166 A C 0.550 178.062 177.584 -0.121 0.000 1.156 166 A CA 0.584 52.543 52.037 -0.130 0.000 0.701 166 A CB 0.256 19.162 19.000 -0.156 0.000 0.816 166 A HN 0.296 nan 8.150 nan 0.000 0.458 167 Q N -0.569 119.138 119.800 -0.156 0.000 3.122 167 Q HA 0.182 4.518 4.340 -0.008 0.000 0.282 167 Q C -2.374 173.638 176.000 0.021 0.000 0.947 167 Q CA -1.594 54.158 55.803 -0.085 0.000 0.812 167 Q CB 1.204 29.798 28.738 -0.240 0.000 1.333 167 Q HN 0.346 nan 8.270 nan 0.000 0.430 168 P HA -0.173 nan 4.420 nan 0.000 0.229 168 P C 0.539 177.904 177.300 0.109 0.000 1.150 168 P CA 1.249 64.378 63.100 0.049 0.000 0.765 168 P CB 0.241 31.952 31.700 0.019 0.000 0.783 169 D N -3.073 117.430 120.400 0.172 0.000 2.349 169 D HA -0.082 4.553 4.640 -0.008 0.000 0.215 169 D C 0.258 176.684 176.300 0.209 0.000 1.016 169 D CA -0.189 53.907 54.000 0.161 0.000 0.870 169 D CB -0.752 40.116 40.800 0.114 0.000 0.917 169 D HN 0.063 nan 8.370 nan 0.000 0.524 170 W N 1.442 122.736 121.300 -0.010 0.000 2.202 170 W HA 0.407 5.063 4.660 -0.006 0.000 0.332 170 W C 0.695 177.224 176.519 0.017 0.000 1.263 170 W CA -0.769 56.576 57.345 -0.000 0.000 1.223 170 W CB 0.972 30.411 29.460 -0.035 0.000 1.128 170 W HN -0.256 nan 8.180 nan 0.000 0.573 171 S N 4.191 120.018 115.700 0.212 0.000 2.438 171 S HA 0.659 5.124 4.470 -0.008 0.000 0.316 171 S C -0.855 173.911 174.600 0.277 0.000 1.084 171 S CA -0.554 57.788 58.200 0.238 0.000 1.107 171 S CB -0.292 63.058 63.200 0.250 0.000 0.981 171 S HN 0.330 nan 8.310 nan 0.000 0.466 172 I N 4.203 124.899 120.570 0.210 0.000 2.439 172 I HA 0.451 4.616 4.170 -0.008 0.000 0.285 172 I C 0.031 176.294 176.117 0.243 0.000 1.021 172 I CA -0.772 60.708 61.300 0.300 0.000 1.091 172 I CB 1.715 39.862 38.000 0.244 0.000 1.242 172 I HN 0.725 nan 8.210 nan 0.000 0.439 173 A N 7.957 130.955 122.820 0.297 0.000 2.289 173 A HA 0.713 5.029 4.320 -0.008 0.000 0.298 173 A C -0.486 177.226 177.584 0.213 0.000 1.208 173 A CA -0.390 51.807 52.037 0.267 0.000 0.845 173 A CB 0.396 19.527 19.000 0.217 0.000 1.125 173 A HN 0.723 nan 8.150 nan 0.000 0.517 174 L N 4.152 125.475 121.223 0.167 0.000 2.297 174 L HA 0.312 4.648 4.340 -0.008 0.000 0.277 174 L C -0.821 176.091 176.870 0.070 0.000 1.040 174 L CA -0.110 54.813 54.840 0.140 0.000 0.867 174 L CB 0.451 42.570 42.059 0.100 0.000 1.244 174 L HN 0.571 nan 8.230 nan 0.000 0.433 175 L N 4.371 125.591 121.223 -0.005 0.000 2.268 175 L HA 0.401 4.737 4.340 -0.008 0.000 0.289 175 L C 0.342 177.165 176.870 -0.078 0.000 1.064 175 L CA -0.372 54.473 54.840 0.008 0.000 0.824 175 L CB 0.487 42.553 42.059 0.013 0.000 1.202 175 L HN 0.546 nan 8.230 nan 0.000 0.433 176 R N 3.229 123.773 120.500 0.073 0.000 2.220 176 R HA 0.310 4.645 4.340 -0.008 0.000 0.340 176 R C -0.992 175.479 176.300 0.285 0.000 1.076 176 R CA -0.526 55.599 56.100 0.042 0.000 0.920 176 R CB 0.344 30.725 30.300 0.135 0.000 1.062 176 R HN 0.309 nan 8.270 nan 0.000 0.469 177 Y N 2.341 122.686 120.300 0.075 0.000 2.301 177 Y HA 0.187 4.733 4.550 -0.007 0.000 0.328 177 Y C 0.867 176.797 175.900 0.050 0.000 1.242 177 Y CA -1.041 57.167 58.100 0.180 0.000 1.323 177 Y CB 0.153 38.701 38.460 0.148 0.000 1.266 177 Y HN 0.363 nan 8.280 nan 0.000 0.527 178 F N 0.338 120.503 119.950 0.359 0.000 2.557 178 F HA 0.247 4.770 4.527 -0.008 0.000 0.203 178 F C 0.263 176.185 175.800 0.203 0.000 1.189 178 F CA -0.233 57.931 58.000 0.274 0.000 0.935 178 F CB -0.239 38.887 39.000 0.210 0.000 1.191 178 F HN 0.265 nan 8.300 nan 0.000 0.665 179 N N 0.978 119.828 118.700 0.250 0.000 2.626 179 N HA 0.330 5.065 4.740 -0.008 0.000 0.242 179 N C -2.861 172.799 175.510 0.250 0.000 1.005 179 N CA -1.480 51.664 53.050 0.158 0.000 0.905 179 N CB 1.052 39.438 38.487 -0.168 0.000 1.128 179 N HN -0.119 nan 8.380 nan 0.000 0.512 180 P HA 0.174 nan 4.420 nan 0.000 0.276 180 P C -0.575 176.895 177.300 0.282 0.000 1.230 180 P CA -0.378 62.845 63.100 0.204 0.000 0.776 180 P CB 1.053 32.810 31.700 0.095 0.000 0.888 181 V N -0.577 119.458 119.914 0.202 0.000 3.226 181 V HA 0.988 5.104 4.120 -0.008 0.000 0.304 181 V C -0.091 175.982 176.094 -0.035 0.000 1.336 181 V CA -0.270 62.139 62.300 0.183 0.000 1.066 181 V CB 1.308 33.222 31.823 0.153 0.000 1.087 181 V HN 0.951 nan 8.190 nan 0.000 0.451 182 G N -0.397 108.363 108.800 -0.068 0.000 2.566 182 G HA2 0.562 4.517 3.960 -0.008 0.000 0.599 182 G HA3 0.562 4.517 3.960 -0.008 0.000 0.599 182 G C -0.395 174.399 174.900 -0.176 0.000 1.292 182 G CA -0.102 44.780 45.100 -0.365 0.000 0.922 182 G HN 2.847 nan 8.290 nan 0.000 0.514 183 A N -1.263 121.464 122.820 -0.156 0.000 2.610 183 A HA 0.755 5.070 4.320 -0.008 0.000 0.291 183 A C -0.282 177.450 177.584 0.246 0.000 1.086 183 A CA 0.223 52.283 52.037 0.038 0.000 0.677 183 A CB 1.136 20.169 19.000 0.054 0.000 1.278 183 A HN 1.909 nan 8.150 nan 0.000 0.414 184 H N 1.265 120.527 119.070 0.321 0.000 2.972 184 H HA 0.087 4.639 4.556 -0.008 0.000 0.343 184 H C -1.510 173.958 175.328 0.234 0.000 1.054 184 H CA -0.246 55.970 56.048 0.281 0.000 1.412 184 H CB 1.233 31.095 29.762 0.167 0.000 1.385 184 H HN 0.271 nan 8.280 nan 0.000 0.600 185 P HA -0.156 nan 4.420 nan 0.000 0.221 185 P C 1.362 178.854 177.300 0.320 0.000 1.145 185 P CA 1.563 64.723 63.100 0.100 0.000 0.795 185 P CB 0.028 31.684 31.700 -0.073 0.000 0.775 186 S N -1.522 114.488 115.700 0.516 0.000 2.481 186 S HA 0.124 4.589 4.470 -0.008 0.000 0.231 186 S C 1.827 176.621 174.600 0.322 0.000 0.996 186 S CA 0.843 59.295 58.200 0.421 0.000 0.942 186 S CB -1.437 61.989 63.200 0.377 0.000 0.768 186 S HN 0.304 nan 8.310 nan 0.000 0.520 187 G N 0.991 109.987 108.800 0.327 0.000 2.159 187 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.256 187 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.256 187 G C 0.285 175.357 174.900 0.287 0.000 0.977 187 G CA 0.398 45.554 45.100 0.094 0.000 0.652 187 G HN 0.542 nan 8.290 nan 0.000 0.531 188 D N -0.583 119.961 120.400 0.240 0.000 2.398 188 D HA 0.380 5.015 4.640 -0.008 0.000 0.210 188 D C 0.836 177.113 176.300 -0.039 0.000 1.094 188 D CA 0.393 54.494 54.000 0.169 0.000 0.839 188 D CB 0.376 41.230 40.800 0.089 0.000 0.963 188 D HN 0.514 nan 8.370 nan 0.000 0.506 189 M N -0.385 119.079 119.600 -0.226 0.000 2.433 189 M HA 0.551 5.026 4.480 -0.008 0.000 0.290 189 M C -0.803 174.882 176.300 -1.026 0.000 1.173 189 M CA -0.313 54.642 55.300 -0.576 0.000 0.905 189 M CB 2.741 35.088 32.600 -0.421 0.000 1.692 189 M HN 0.018 nan 8.290 nan 0.000 0.462 190 G N 1.365 109.288 108.800 -1.462 0.000 2.428 190 G HA2 0.246 4.201 3.960 -0.008 0.000 0.304 190 G HA3 0.246 4.201 3.960 -0.008 0.000 0.304 190 G C -2.041 172.517 174.900 -0.569 0.000 1.303 190 G CA -0.808 43.523 45.100 -1.283 0.000 0.825 190 G HN 0.686 nan 8.290 nan 0.000 0.484 191 E N -0.217 119.730 120.200 -0.422 0.000 2.316 191 E HA 0.369 4.715 4.350 -0.008 0.000 0.275 191 E C -1.091 175.571 176.600 0.103 0.000 1.029 191 E CA -0.220 55.897 56.400 -0.471 0.000 0.871 191 E CB 1.018 30.114 29.700 -1.005 0.000 1.022 191 E HN 0.294 nan 8.360 nan 0.000 0.418 192 D N 5.919 126.422 120.400 0.172 0.000 2.607 192 D HA 0.254 4.890 4.640 -0.008 0.000 0.318 192 D C -2.432 173.948 176.300 0.134 0.000 1.212 192 D CA -1.907 52.248 54.000 0.259 0.000 0.861 192 D CB 0.577 41.629 40.800 0.420 0.000 1.064 192 D HN 0.227 nan 8.370 nan 0.000 0.500 193 P HA 0.146 nan 4.420 nan 0.000 0.271 193 P C -0.470 176.855 177.300 0.041 0.000 1.218 193 P CA -0.263 62.862 63.100 0.042 0.000 0.780 193 P CB 0.812 32.522 31.700 0.016 0.000 0.901 194 Q N 1.124 120.950 119.800 0.044 0.000 2.271 194 Q HA 0.539 4.874 4.340 -0.008 0.000 0.258 194 Q C 0.951 176.967 176.000 0.027 0.000 0.936 194 Q CA 0.146 55.970 55.803 0.035 0.000 0.909 194 Q CB 1.483 30.246 28.738 0.042 0.000 1.253 194 Q HN 0.907 nan 8.270 nan 0.000 0.440 195 G N 2.060 110.868 108.800 0.014 0.000 2.584 195 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.229 195 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.229 195 G C -0.288 174.616 174.900 0.008 0.000 1.320 195 G CA -0.733 44.376 45.100 0.014 0.000 0.891 195 G HN 0.584 nan 8.290 nan 0.000 0.573 196 I N 3.274 123.861 120.570 0.029 0.000 2.587 196 I HA 0.214 4.380 4.170 -0.008 0.000 0.284 196 I C -1.513 174.652 176.117 0.081 0.000 1.134 196 I CA -1.146 60.184 61.300 0.050 0.000 1.410 196 I CB 0.745 38.810 38.000 0.109 0.000 1.392 196 I HN 0.245 nan 8.210 nan 0.000 0.545 197 P HA 0.176 nan 4.420 nan 0.000 0.276 197 P C -0.513 176.907 177.300 0.199 0.000 1.230 197 P CA -0.218 62.946 63.100 0.106 0.000 0.776 197 P CB 0.598 32.333 31.700 0.059 0.000 0.888 198 N N 0.891 119.676 118.700 0.142 0.000 2.415 198 N HA -0.029 4.706 4.740 -0.008 0.000 0.176 198 N C 0.091 175.700 175.510 0.165 0.000 1.042 198 N CA 0.354 53.495 53.050 0.151 0.000 0.902 198 N CB -0.223 38.317 38.487 0.088 0.000 0.986 198 N HN 0.472 nan 8.380 nan 0.000 0.447 199 N N 0.089 118.877 118.700 0.146 0.000 2.476 199 N HA 0.181 4.917 4.740 -0.008 0.000 0.275 199 N C 0.528 176.124 175.510 0.142 0.000 1.190 199 N CA -0.648 52.491 53.050 0.147 0.000 0.977 199 N CB 1.512 40.081 38.487 0.136 0.000 1.200 199 N HN -0.082 nan 8.380 nan 0.000 0.515 200 L N 1.256 122.554 121.223 0.124 0.000 1.970 200 L HA -0.095 4.240 4.340 -0.008 0.000 0.212 200 L C 2.030 178.906 176.870 0.010 0.000 1.071 200 L CA 1.810 56.678 54.840 0.046 0.000 0.751 200 L CB -0.489 41.595 42.059 0.042 0.000 0.889 200 L HN 0.729 nan 8.230 nan 0.000 0.432 201 M N -0.138 119.473 119.600 0.017 0.000 2.117 201 M HA -0.073 4.402 4.480 -0.008 0.000 0.262 201 M C -0.900 175.378 176.300 -0.036 0.000 1.065 201 M CA 1.973 57.261 55.300 -0.021 0.000 1.114 201 M CB -1.175 31.451 32.600 0.043 0.000 1.361 201 M HN 0.156 nan 8.290 nan 0.000 0.408 202 P HA -0.151 nan 4.420 nan 0.000 0.221 202 P C 1.185 178.458 177.300 -0.045 0.000 1.150 202 P CA 1.265 64.363 63.100 -0.003 0.000 0.800 202 P CB -0.425 31.276 31.700 0.003 0.000 0.787 203 Y N 0.911 121.153 120.300 -0.096 0.000 2.163 203 Y HA -0.132 4.413 4.550 -0.007 0.000 0.288 203 Y C 2.400 178.189 175.900 -0.185 0.000 1.136 203 Y CA 1.264 59.301 58.100 -0.105 0.000 1.147 203 Y CB -1.075 37.335 38.460 -0.084 0.000 0.987 203 Y HN -0.253 nan 8.280 nan 0.000 0.509 204 I N -0.184 120.369 120.570 -0.029 0.000 2.208 204 I HA -0.387 3.779 4.170 -0.008 0.000 0.245 204 I C 2.593 178.370 176.117 -0.567 0.000 1.097 204 I CA 1.387 62.503 61.300 -0.307 0.000 1.363 204 I CB -0.691 36.991 38.000 -0.531 0.000 1.051 204 I HN 0.317 nan 8.210 nan 0.000 0.413 205 A N -0.141 122.335 122.820 -0.575 0.000 1.933 205 A HA -0.254 4.061 4.320 -0.008 0.000 0.218 205 A C 2.226 179.769 177.584 -0.067 0.000 1.175 205 A CA 1.550 53.391 52.037 -0.327 0.000 0.628 205 A CB -0.512 18.504 19.000 0.027 0.000 0.814 205 A HN 0.508 nan 8.150 nan 0.000 0.444 206 Q N -0.730 118.977 119.800 -0.155 0.000 2.245 206 Q HA -0.031 4.305 4.340 -0.008 0.000 0.201 206 Q C 2.064 177.981 176.000 -0.137 0.000 0.955 206 Q CA 1.157 56.866 55.803 -0.157 0.000 0.870 206 Q CB -0.147 28.428 28.738 -0.272 0.000 0.945 206 Q HN 0.514 nan 8.270 nan 0.000 0.461 207 V N 0.872 120.692 119.914 -0.156 0.000 2.307 207 V HA -0.242 3.874 4.120 -0.008 0.000 0.245 207 V C 2.260 178.337 176.094 -0.028 0.000 1.045 207 V CA 1.878 64.135 62.300 -0.073 0.000 1.024 207 V CB -0.827 30.988 31.823 -0.013 0.000 0.651 207 V HN 0.363 nan 8.190 nan 0.000 0.449 208 A N -0.695 122.104 122.820 -0.036 0.000 1.933 208 A HA -0.167 4.149 4.320 -0.008 0.000 0.218 208 A C 2.369 180.081 177.584 0.213 0.000 1.175 208 A CA 1.907 53.969 52.037 0.040 0.000 0.628 208 A CB -0.697 18.326 19.000 0.037 0.000 0.814 208 A HN 0.322 nan 8.150 nan 0.000 0.444 209 V N -0.814 119.272 119.914 0.286 0.000 3.141 209 V HA 0.192 4.308 4.120 -0.008 0.000 0.265 209 V C 1.611 177.773 176.094 0.114 0.000 1.126 209 V CA 1.764 64.225 62.300 0.267 0.000 1.141 209 V CB -0.306 31.601 31.823 0.140 0.000 0.743 209 V HN 1.265 nan 8.190 nan 0.000 0.492 210 G N -0.172 108.664 108.800 0.061 0.000 2.148 210 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.203 210 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.203 210 G C 0.892 175.785 174.900 -0.010 0.000 0.993 210 G CA 0.489 45.603 45.100 0.023 0.000 0.661 210 G HN 0.451 nan 8.290 nan 0.000 0.518 211 R N -0.123 120.357 120.500 -0.034 0.000 2.100 211 R HA 0.227 4.562 4.340 -0.008 0.000 0.220 211 R C 1.297 177.554 176.300 -0.073 0.000 1.091 211 R CA 0.816 56.879 56.100 -0.062 0.000 0.986 211 R CB 0.072 30.316 30.300 -0.093 0.000 0.888 211 R HN 0.445 nan 8.270 nan 0.000 0.444 212 R N -0.527 119.922 120.500 -0.086 0.000 2.854 212 R HA 0.131 4.466 4.340 -0.008 0.000 0.271 212 R C -0.315 175.984 176.300 -0.003 0.000 0.996 212 R CA -0.610 55.447 56.100 -0.070 0.000 0.961 212 R CB 1.335 31.520 30.300 -0.192 0.000 1.182 212 R HN -0.029 nan 8.270 nan 0.000 0.479 213 D N 0.251 120.675 120.400 0.040 0.000 2.084 213 D HA -0.059 4.577 4.640 -0.008 0.000 0.199 213 D C -0.068 176.276 176.300 0.073 0.000 0.981 213 D CA 1.360 55.387 54.000 0.044 0.000 0.841 213 D CB 0.371 41.195 40.800 0.041 0.000 0.997 213 D HN 0.260 nan 8.370 nan 0.000 0.454 214 S N -1.227 114.561 115.700 0.147 0.000 2.541 214 S HA 0.461 4.926 4.470 -0.008 0.000 0.271 214 S C -1.521 173.211 174.600 0.220 0.000 1.133 214 S CA -0.955 57.354 58.200 0.181 0.000 0.876 214 S CB 0.835 64.184 63.200 0.249 0.000 1.105 214 S HN 0.235 nan 8.310 nan 0.000 0.470 215 L N 4.503 125.776 121.223 0.083 0.000 2.367 215 L HA 0.768 5.104 4.340 -0.008 0.000 0.275 215 L C 0.124 176.671 176.870 -0.537 0.000 1.129 215 L CA 0.173 54.910 54.840 -0.172 0.000 0.839 215 L CB 0.708 42.659 42.059 -0.181 0.000 1.133 215 L HN 0.742 nan 8.230 nan 0.000 0.453 216 A N 7.009 129.355 122.820 -0.790 0.000 2.269 216 A HA 0.498 4.814 4.320 -0.008 0.000 0.302 216 A C -0.158 176.774 177.584 -1.087 0.000 1.266 216 A CA -0.463 50.963 52.037 -1.017 0.000 0.894 216 A CB -0.294 18.378 19.000 -0.545 0.000 1.147 216 A HN 0.742 nan 8.150 nan 0.000 0.537 217 I N 3.623 123.704 120.570 -0.814 0.000 2.291 217 I HA 0.130 4.295 4.170 -0.008 0.000 0.292 217 I C -0.752 175.234 176.117 -0.218 0.000 1.064 217 I CA -0.290 60.670 61.300 -0.567 0.000 1.269 217 I CB 0.361 38.051 38.000 -0.516 0.000 1.418 217 I HN 0.520 nan 8.210 nan 0.000 0.485 218 F N 5.395 125.336 119.950 -0.015 0.000 2.556 218 F HA 0.410 4.933 4.527 -0.007 0.000 0.344 218 F C 1.213 177.121 175.800 0.180 0.000 1.255 218 F CA -0.527 57.515 58.000 0.070 0.000 1.091 218 F CB -0.791 38.246 39.000 0.062 0.000 1.325 218 F HN 0.641 nan 8.300 nan 0.000 0.627 219 G N 3.214 112.202 108.800 0.313 0.000 3.055 219 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.686 219 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.686 219 G C -0.250 174.761 174.900 0.185 0.000 1.087 219 G CA -0.518 44.679 45.100 0.161 0.000 0.779 219 G HN 0.838 nan 8.290 nan 0.000 0.599 220 N N 0.014 118.715 118.700 0.001 0.000 2.142 220 N HA 0.131 4.866 4.740 -0.008 0.000 0.233 220 N C 0.375 175.808 175.510 -0.128 0.000 1.335 220 N CA 0.698 53.710 53.050 -0.063 0.000 0.837 220 N CB 0.635 38.841 38.487 -0.469 0.000 1.238 220 N HN 0.634 nan 8.380 nan 0.000 0.501 221 D N -0.705 119.591 120.400 -0.175 0.000 2.593 221 D HA 0.112 4.747 4.640 -0.008 0.000 0.241 221 D C -0.507 175.721 176.300 -0.120 0.000 1.257 221 D CA -0.536 53.374 54.000 -0.150 0.000 0.828 221 D CB -0.645 40.059 40.800 -0.161 0.000 1.049 221 D HN 0.039 nan 8.370 nan 0.000 0.490 222 Y N 1.217 121.536 120.300 0.031 0.000 2.314 222 Y HA 0.297 4.842 4.550 -0.008 0.000 0.334 222 Y C -1.455 174.470 175.900 0.041 0.000 1.266 222 Y CA -2.073 56.056 58.100 0.048 0.000 1.391 222 Y CB 0.487 38.989 38.460 0.070 0.000 1.306 222 Y HN -0.111 nan 8.280 nan 0.000 0.558 223 P HA 0.066 nan 4.420 nan 0.000 0.228 223 P C -0.572 176.809 177.300 0.135 0.000 1.748 223 P CA -0.009 63.178 63.100 0.146 0.000 0.909 223 P CB -0.639 31.138 31.700 0.127 0.000 1.882 224 T N -4.348 110.290 114.554 0.139 0.000 2.927 224 T HA 0.267 4.612 4.350 -0.008 0.000 0.286 224 T C 1.177 175.925 174.700 0.080 0.000 1.040 224 T CA -0.797 61.371 62.100 0.114 0.000 1.010 224 T CB 1.889 70.827 68.868 0.117 0.000 1.177 224 T HN 0.055 nan 8.240 nan 0.000 0.546 225 E N 0.339 120.577 120.200 0.063 0.000 2.130 225 E HA -0.237 4.108 4.350 -0.008 0.000 0.196 225 E C 0.818 177.439 176.600 0.035 0.000 0.998 225 E CA 2.049 58.473 56.400 0.041 0.000 0.806 225 E CB -0.086 29.628 29.700 0.024 0.000 0.738 225 E HN 0.804 nan 8.360 nan 0.000 0.459 226 D N -2.576 117.850 120.400 0.044 0.000 2.469 226 D HA 0.152 4.788 4.640 -0.008 0.000 0.213 226 D C 1.119 177.443 176.300 0.040 0.000 1.135 226 D CA 0.590 54.612 54.000 0.037 0.000 0.834 226 D CB 0.649 41.472 40.800 0.038 0.000 1.009 226 D HN 0.281 nan 8.370 nan 0.000 0.507 227 G N 0.224 109.065 108.800 0.069 0.000 2.241 227 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.244 227 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.244 227 G C 0.553 175.562 174.900 0.181 0.000 0.998 227 G CA 0.528 45.677 45.100 0.081 0.000 0.621 227 G HN 0.877 nan 8.290 nan 0.000 0.519 228 T N -0.571 114.090 114.554 0.179 0.000 2.918 228 T HA 0.663 5.009 4.350 -0.008 0.000 0.283 228 T C 1.023 175.835 174.700 0.187 0.000 1.001 228 T CA 0.472 62.711 62.100 0.232 0.000 1.041 228 T CB 1.754 70.722 68.868 0.166 0.000 1.028 228 T HN 1.559 nan 8.240 nan 0.000 0.511 229 G N 0.289 109.178 108.800 0.148 0.000 2.491 229 G HA2 0.461 4.417 3.960 -0.008 0.000 0.238 229 G HA3 0.461 4.417 3.960 -0.008 0.000 0.238 229 G C -0.692 174.211 174.900 0.004 0.000 1.277 229 G CA -0.521 44.553 45.100 -0.043 0.000 0.851 229 G HN 0.806 nan 8.290 nan 0.000 0.573 230 V N 3.986 123.881 119.914 -0.033 0.000 2.495 230 V HA 0.650 4.765 4.120 -0.008 0.000 0.298 230 V C -0.049 175.981 176.094 -0.106 0.000 1.031 230 V CA -0.780 61.524 62.300 0.006 0.000 0.871 230 V CB 1.576 33.445 31.823 0.076 0.000 0.988 230 V HN 0.811 nan 8.190 nan 0.000 0.432 231 R N 1.863 122.279 120.500 -0.140 0.000 2.885 231 R HA 0.488 4.824 4.340 -0.008 0.000 0.260 231 R C -1.379 174.704 176.300 -0.360 0.000 1.107 231 R CA -0.885 54.956 56.100 -0.432 0.000 0.978 231 R CB 1.623 31.494 30.300 -0.715 0.000 1.227 231 R HN 0.676 nan 8.270 nan 0.000 0.473 232 D N 1.144 121.334 120.400 -0.350 0.000 2.441 232 D HA 0.246 4.882 4.640 -0.008 0.000 0.231 232 D C -0.979 175.181 176.300 -0.232 0.000 1.073 232 D CA -0.254 53.654 54.000 -0.154 0.000 0.850 232 D CB 0.358 41.176 40.800 0.030 0.000 1.062 232 D HN 0.206 nan 8.370 nan 0.000 0.524 233 Y N 2.705 123.058 120.300 0.088 0.000 2.323 233 Y HA 0.438 4.984 4.550 -0.007 0.000 0.331 233 Y C 0.531 176.502 175.900 0.117 0.000 1.092 233 Y CA -0.725 57.439 58.100 0.107 0.000 1.150 233 Y CB 1.616 40.115 38.460 0.065 0.000 1.200 233 Y HN 0.300 nan 8.280 nan 0.000 0.472 234 I N 2.807 123.545 120.570 0.281 0.000 2.582 234 I HA 0.299 4.464 4.170 -0.008 0.000 0.292 234 I C -0.779 175.464 176.117 0.210 0.000 1.066 234 I CA -0.871 60.570 61.300 0.236 0.000 1.053 234 I CB 1.199 39.347 38.000 0.247 0.000 1.241 234 I HN 0.626 nan 8.210 nan 0.000 0.421 235 H N 6.163 125.294 119.070 0.102 0.000 2.848 235 H HA 0.029 4.580 4.556 -0.008 0.000 0.341 235 H C 0.806 176.124 175.328 -0.016 0.000 1.060 235 H CA 0.879 56.955 56.048 0.047 0.000 1.444 235 H CB 2.019 31.796 29.762 0.025 0.000 1.446 235 H HN 0.668 nan 8.280 nan 0.000 0.583 236 V N 6.289 126.172 119.914 -0.051 0.000 2.568 236 V HA -0.262 3.854 4.120 -0.008 0.000 0.253 236 V C 2.092 178.150 176.094 -0.059 0.000 1.072 236 V CA 1.679 63.839 62.300 -0.235 0.000 1.084 236 V CB -0.331 31.052 31.823 -0.733 0.000 0.676 236 V HN 0.692 nan 8.190 nan 0.000 0.469 237 M N -0.920 118.828 119.600 0.248 0.000 2.200 237 M HA -0.079 4.396 4.480 -0.008 0.000 0.265 237 M C 1.919 178.279 176.300 0.101 0.000 1.066 237 M CA 1.572 56.941 55.300 0.114 0.000 1.127 237 M CB -1.258 31.325 32.600 -0.029 0.000 1.379 237 M HN 0.384 nan 8.290 nan 0.000 0.420 238 D N 0.402 120.891 120.400 0.147 0.000 2.123 238 D HA -0.089 4.546 4.640 -0.008 0.000 0.200 238 D C 2.062 178.599 176.300 0.395 0.000 0.976 238 D CA 0.793 54.949 54.000 0.260 0.000 0.831 238 D CB -0.136 40.814 40.800 0.250 0.000 0.974 238 D HN 0.158 nan 8.370 nan 0.000 0.469 239 L N 1.312 122.676 121.223 0.234 0.000 2.042 239 L HA -0.144 4.192 4.340 -0.008 0.000 0.210 239 L C 2.214 179.182 176.870 0.164 0.000 1.076 239 L CA 1.718 56.624 54.840 0.111 0.000 0.749 239 L CB -0.911 41.100 42.059 -0.079 0.000 0.893 239 L HN -0.055 nan 8.230 nan 0.000 0.432 240 A N -0.855 122.024 122.820 0.100 0.000 1.865 240 A HA -0.240 4.076 4.320 -0.008 0.000 0.217 240 A C 2.018 179.697 177.584 0.157 0.000 1.191 240 A CA 1.940 54.034 52.037 0.095 0.000 0.623 240 A CB -0.902 18.134 19.000 0.059 0.000 0.826 240 A HN 0.514 nan 8.150 nan 0.000 0.444 241 D N -0.305 120.203 120.400 0.179 0.000 2.123 241 D HA -0.114 4.522 4.640 -0.008 0.000 0.196 241 D C 2.067 178.461 176.300 0.157 0.000 0.992 241 D CA 1.554 55.678 54.000 0.205 0.000 0.833 241 D CB -0.853 40.099 40.800 0.253 0.000 0.954 241 D HN 0.452 nan 8.370 nan 0.000 0.455 242 G N -0.238 108.574 108.800 0.021 0.000 2.442 242 G HA2 -0.287 3.669 3.960 -0.008 0.000 0.219 242 G HA3 -0.287 3.669 3.960 -0.008 0.000 0.219 242 G C 1.357 176.010 174.900 -0.412 0.000 1.141 242 G CA 1.006 45.687 45.100 -0.698 0.000 0.763 242 G HN 0.361 nan 8.290 nan 0.000 0.554 243 H N -0.586 118.368 119.070 -0.194 0.000 2.395 243 H HA 0.064 4.615 4.556 -0.008 0.000 0.299 243 H C 2.744 178.018 175.328 -0.090 0.000 1.070 243 H CA 1.025 57.004 56.048 -0.115 0.000 1.356 243 H CB -0.053 29.709 29.762 0.001 0.000 1.401 243 H HN 0.206 nan 8.280 nan 0.000 0.524 244 V N -0.150 119.810 119.914 0.078 0.000 2.295 244 V HA -0.239 3.877 4.120 -0.008 0.000 0.246 244 V C 2.352 178.440 176.094 -0.010 0.000 1.049 244 V CA 1.591 63.908 62.300 0.028 0.000 1.024 244 V CB -0.615 31.257 31.823 0.080 0.000 0.648 244 V HN 0.257 nan 8.190 nan 0.000 0.447 245 V N 0.376 120.283 119.914 -0.011 0.000 2.287 245 V HA -0.276 3.840 4.120 -0.008 0.000 0.248 245 V C 2.721 178.755 176.094 -0.099 0.000 1.053 245 V CA 2.146 64.429 62.300 -0.029 0.000 1.027 245 V CB -1.191 30.634 31.823 0.003 0.000 0.646 245 V HN 0.564 nan 8.190 nan 0.000 0.447 246 A N -0.593 122.120 122.820 -0.179 0.000 1.933 246 A HA -0.253 4.062 4.320 -0.008 0.000 0.218 246 A C 2.289 179.808 177.584 -0.109 0.000 1.175 246 A CA 2.264 54.187 52.037 -0.191 0.000 0.628 246 A CB -0.516 18.336 19.000 -0.247 0.000 0.814 246 A HN 0.531 nan 8.150 nan 0.000 0.444 247 M N -0.410 119.133 119.600 -0.095 0.000 2.086 247 M HA -0.203 4.272 4.480 -0.008 0.000 0.261 247 M C 1.925 178.180 176.300 -0.075 0.000 1.067 247 M CA 2.223 57.471 55.300 -0.085 0.000 1.116 247 M CB -0.316 32.209 32.600 -0.125 0.000 1.348 247 M HN 0.538 nan 8.290 nan 0.000 0.407 248 E N 0.145 120.306 120.200 -0.064 0.000 2.077 248 E HA -0.202 4.144 4.350 -0.008 0.000 0.193 248 E C 1.819 178.410 176.600 -0.014 0.000 0.989 248 E CA 1.361 57.754 56.400 -0.013 0.000 0.800 248 E CB -0.009 29.715 29.700 0.040 0.000 0.746 248 E HN 0.579 nan 8.360 nan 0.000 0.452 249 K N 0.036 120.413 120.400 -0.039 0.000 2.361 249 K HA 0.099 4.414 4.320 -0.008 0.000 0.196 249 K C 1.714 178.272 176.600 -0.070 0.000 1.039 249 K CA 0.254 56.514 56.287 -0.046 0.000 1.001 249 K CB 0.423 32.886 32.500 -0.062 0.000 0.795 249 K HN 0.100 nan 8.250 nan 0.000 0.495 250 L N 0.619 121.795 121.223 -0.079 0.000 2.616 250 L HA 0.220 4.555 4.340 -0.008 0.000 0.229 250 L C 0.669 177.532 176.870 -0.013 0.000 1.110 250 L CA -0.465 54.310 54.840 -0.109 0.000 0.884 250 L CB 0.190 42.186 42.059 -0.106 0.000 1.115 250 L HN -0.025 nan 8.230 nan 0.000 0.481 251 A N 1.006 123.821 122.820 -0.008 0.000 2.567 251 A HA 0.031 4.346 4.320 -0.008 0.000 0.240 251 A C 0.825 178.419 177.584 0.016 0.000 1.053 251 A CA 0.204 52.244 52.037 0.005 0.000 0.755 251 A CB -0.154 18.840 19.000 -0.011 0.000 0.978 251 A HN 0.629 nan 8.150 nan 0.000 0.507 252 N N -0.401 118.312 118.700 0.023 0.000 2.800 252 N HA -0.166 4.569 4.740 -0.008 0.000 0.250 252 N C -0.207 175.340 175.510 0.061 0.000 1.078 252 N CA 1.814 54.880 53.050 0.027 0.000 0.804 252 N CB -1.048 37.445 38.487 0.010 0.000 1.135 252 N HN 0.842 nan 8.380 nan 0.000 0.565 253 K N 1.558 122.019 120.400 0.101 0.000 2.300 253 K HA 0.283 4.599 4.320 -0.008 0.000 0.264 253 K C -2.532 174.240 176.600 0.287 0.000 1.083 253 K CA -1.735 54.635 56.287 0.137 0.000 0.958 253 K CB 1.051 33.576 32.500 0.042 0.000 1.318 253 K HN -0.159 nan 8.250 nan 0.000 0.448 254 P HA 0.087 nan 4.420 nan 0.000 0.264 254 P C -0.107 177.280 177.300 0.145 0.000 1.183 254 P CA 0.272 63.471 63.100 0.165 0.000 0.763 254 P CB 0.958 32.723 31.700 0.108 0.000 0.807 255 G N 0.457 109.237 108.800 -0.033 0.000 2.351 255 G HA2 0.173 4.128 3.960 -0.008 0.000 0.353 255 G HA3 0.173 4.128 3.960 -0.008 0.000 0.353 255 G C -1.870 172.661 174.900 -0.615 0.000 1.358 255 G CA -0.780 44.148 45.100 -0.285 0.000 0.995 255 G HN 0.367 nan 8.290 nan 0.000 0.611 256 V N 2.469 122.080 119.914 -0.505 0.000 2.293 256 V HA 0.434 4.550 4.120 -0.008 0.000 0.275 256 V C -0.574 175.309 176.094 -0.352 0.000 1.021 256 V CA -0.868 61.220 62.300 -0.353 0.000 0.815 256 V CB 0.955 32.680 31.823 -0.162 0.000 1.025 256 V HN 0.674 nan 8.190 nan 0.000 0.448 257 H N 5.711 124.789 119.070 0.013 0.000 2.640 257 H HA 0.488 5.039 4.556 -0.007 0.000 0.297 257 H C -0.285 174.922 175.328 -0.201 0.000 1.073 257 H CA -0.377 55.621 56.048 -0.082 0.000 1.305 257 H CB 1.328 31.160 29.762 0.118 0.000 1.404 257 H HN 0.461 nan 8.280 nan 0.000 0.459 258 I N 4.447 124.831 120.570 -0.310 0.000 2.339 258 I HA 0.199 4.365 4.170 -0.008 0.000 0.290 258 I C -0.763 175.050 176.117 -0.506 0.000 0.994 258 I CA -0.603 60.546 61.300 -0.251 0.000 1.191 258 I CB 0.671 38.583 38.000 -0.147 0.000 1.343 258 I HN 0.362 nan 8.210 nan 0.000 0.458 259 Y N 4.141 124.487 120.300 0.076 0.000 2.373 259 Y HA 0.342 4.888 4.550 -0.007 0.000 0.336 259 Y C 0.107 176.087 175.900 0.133 0.000 0.979 259 Y CA -1.059 57.089 58.100 0.079 0.000 1.080 259 Y CB 1.373 39.839 38.460 0.009 0.000 1.190 259 Y HN 0.460 nan 8.280 nan 0.000 0.446 260 N N 3.477 122.394 118.700 0.362 0.000 2.520 260 N HA 0.317 5.053 4.740 -0.008 0.000 0.273 260 N C -1.055 174.664 175.510 0.347 0.000 1.155 260 N CA -0.048 53.272 53.050 0.450 0.000 0.967 260 N CB 0.943 39.655 38.487 0.376 0.000 1.092 260 N HN 0.592 nan 8.380 nan 0.000 0.457 261 L N 1.911 123.369 121.223 0.392 0.000 2.301 261 L HA 0.593 4.928 4.340 -0.008 0.000 0.278 261 L C 0.769 177.878 176.870 0.399 0.000 1.022 261 L CA -0.558 54.416 54.840 0.224 0.000 0.854 261 L CB 1.128 43.178 42.059 -0.016 0.000 1.226 261 L HN 0.515 nan 8.230 nan 0.000 0.429 262 G N 0.716 109.712 108.800 0.326 0.000 2.687 262 G HA2 0.536 4.491 3.960 -0.008 0.000 0.291 262 G HA3 0.536 4.491 3.960 -0.008 0.000 0.291 262 G C 0.101 175.094 174.900 0.156 0.000 1.420 262 G CA 0.149 45.344 45.100 0.159 0.000 0.796 262 G HN 0.405 nan 8.290 nan 0.000 0.485 263 A N -1.422 121.440 122.820 0.069 0.000 2.123 263 A HA 0.468 4.783 4.320 -0.008 0.000 0.214 263 A C 1.975 179.541 177.584 -0.030 0.000 1.152 263 A CA 1.562 53.609 52.037 0.016 0.000 0.728 263 A CB -0.583 18.427 19.000 0.017 0.000 0.814 263 A HN 2.652 nan 8.150 nan 0.000 0.464 264 G N -1.972 106.809 108.800 -0.031 0.000 2.143 264 G HA2 -0.042 3.913 3.960 -0.008 0.000 0.249 264 G HA3 -0.042 3.913 3.960 -0.008 0.000 0.249 264 G C 0.128 175.008 174.900 -0.033 0.000 0.981 264 G CA 0.554 45.664 45.100 0.017 0.000 0.665 264 G HN 1.647 nan 8.290 nan 0.000 0.528 265 V N -0.914 118.887 119.914 -0.188 0.000 3.147 265 V HA 0.908 5.023 4.120 -0.008 0.000 0.306 265 V C 0.352 176.122 176.094 -0.540 0.000 1.209 265 V CA 0.320 62.282 62.300 -0.564 0.000 1.023 265 V CB 2.134 33.751 31.823 -0.343 0.000 1.059 265 V HN 1.278 nan 8.190 nan 0.000 0.435 266 G N 2.226 110.503 108.800 -0.871 0.000 2.417 266 G HA2 0.689 4.645 3.960 -0.008 0.000 0.334 266 G HA3 0.689 4.645 3.960 -0.008 0.000 0.334 266 G C -1.151 173.615 174.900 -0.223 0.000 1.150 266 G CA -0.653 44.200 45.100 -0.412 0.000 0.923 266 G HN 0.835 nan 8.290 nan 0.000 0.485 267 N N -0.838 117.857 118.700 -0.008 0.000 2.235 267 N HA 0.508 5.244 4.740 -0.008 0.000 0.293 267 N C -0.019 175.557 175.510 0.110 0.000 1.083 267 N CA -0.646 52.436 53.050 0.053 0.000 0.801 267 N CB 2.296 40.857 38.487 0.123 0.000 1.559 267 N HN 0.656 nan 8.380 nan 0.000 0.472 268 S N -0.063 115.663 115.700 0.043 0.000 2.686 268 S HA 0.286 4.751 4.470 -0.008 0.000 0.270 268 S C 1.235 175.854 174.600 0.032 0.000 1.194 268 S CA -0.740 57.490 58.200 0.052 0.000 0.990 268 S CB 0.843 64.060 63.200 0.027 0.000 1.029 268 S HN 0.220 nan 8.310 nan 0.000 0.560 269 V N 1.068 120.992 119.914 0.017 0.000 2.332 269 V HA -0.176 3.940 4.120 -0.008 0.000 0.248 269 V C 2.381 178.386 176.094 -0.149 0.000 1.055 269 V CA 1.970 64.230 62.300 -0.067 0.000 1.038 269 V CB -1.260 30.514 31.823 -0.082 0.000 0.651 269 V HN 0.759 nan 8.190 nan 0.000 0.450 270 L N -0.372 120.777 121.223 -0.123 0.000 2.046 270 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 270 L C 2.409 179.212 176.870 -0.113 0.000 1.077 270 L CA 1.506 56.247 54.840 -0.164 0.000 0.747 270 L CB -0.862 41.144 42.059 -0.087 0.000 0.896 270 L HN 0.328 nan 8.230 nan 0.000 0.432 271 D N 0.009 120.367 120.400 -0.071 0.000 2.123 271 D HA -0.161 4.475 4.640 -0.008 0.000 0.196 271 D C 2.338 178.585 176.300 -0.088 0.000 0.992 271 D CA 1.277 55.240 54.000 -0.063 0.000 0.833 271 D CB -0.227 40.546 40.800 -0.044 0.000 0.954 271 D HN 0.131 nan 8.370 nan 0.000 0.455 272 V N 0.821 120.655 119.914 -0.132 0.000 2.295 272 V HA -0.205 3.911 4.120 -0.008 0.000 0.246 272 V C 2.741 178.779 176.094 -0.093 0.000 1.049 272 V CA 1.005 63.201 62.300 -0.174 0.000 1.024 272 V CB -0.551 31.076 31.823 -0.327 0.000 0.648 272 V HN 0.042 nan 8.190 nan 0.000 0.447 273 V N 0.809 120.643 119.914 -0.134 0.000 2.282 273 V HA -0.357 3.758 4.120 -0.008 0.000 0.249 273 V C 2.139 178.227 176.094 -0.010 0.000 1.057 273 V CA 2.689 64.929 62.300 -0.099 0.000 1.032 273 V CB -1.092 30.581 31.823 -0.250 0.000 0.645 273 V HN 0.656 nan 8.190 nan 0.000 0.447 274 N N 0.097 118.774 118.700 -0.037 0.000 2.104 274 N HA -0.180 4.555 4.740 -0.008 0.000 0.190 274 N C 1.906 177.408 175.510 -0.013 0.000 1.024 274 N CA 1.222 54.266 53.050 -0.010 0.000 0.853 274 N CB -0.308 38.169 38.487 -0.016 0.000 1.008 274 N HN 0.516 nan 8.380 nan 0.000 0.424 275 A N 0.624 123.432 122.820 -0.021 0.000 1.898 275 A HA -0.130 4.186 4.320 -0.008 0.000 0.216 275 A C 1.926 179.480 177.584 -0.050 0.000 1.181 275 A CA 0.973 52.986 52.037 -0.039 0.000 0.620 275 A CB -0.760 18.214 19.000 -0.043 0.000 0.819 275 A HN 0.307 nan 8.150 nan 0.000 0.442 276 F N 1.080 120.964 119.950 -0.109 0.000 2.146 276 F HA -0.116 4.406 4.527 -0.008 0.000 0.298 276 F C 2.679 178.370 175.800 -0.182 0.000 1.096 276 F CA 1.685 59.607 58.000 -0.129 0.000 1.275 276 F CB -0.199 38.733 39.000 -0.114 0.000 1.008 276 F HN 0.195 nan 8.300 nan 0.000 0.480 277 S N -0.006 115.735 115.700 0.068 0.000 2.383 277 S HA -0.258 4.208 4.470 -0.008 0.000 0.229 277 S C 2.100 176.629 174.600 -0.119 0.000 1.030 277 S CA 1.491 59.679 58.200 -0.021 0.000 1.002 277 S CB -0.406 62.796 63.200 0.003 0.000 0.829 277 S HN 0.353 nan 8.310 nan 0.000 0.467 278 K N 1.248 121.582 120.400 -0.111 0.000 2.057 278 K HA -0.015 4.300 4.320 -0.008 0.000 0.206 278 K C 2.250 178.732 176.600 -0.197 0.000 1.050 278 K CA 1.127 57.340 56.287 -0.125 0.000 0.935 278 K CB -0.320 32.127 32.500 -0.088 0.000 0.715 278 K HN 0.306 nan 8.250 nan 0.000 0.439 279 A N 1.067 123.711 122.820 -0.294 0.000 1.898 279 A HA -0.176 4.140 4.320 -0.008 0.000 0.216 279 A C 2.450 179.726 177.584 -0.513 0.000 1.181 279 A CA 1.631 53.450 52.037 -0.364 0.000 0.620 279 A CB -0.967 17.756 19.000 -0.462 0.000 0.819 279 A HN 0.726 nan 8.150 nan 0.000 0.442 280 C N -2.269 116.538 119.300 -0.822 0.000 2.618 280 C HA 0.506 4.962 4.460 -0.008 0.000 0.264 280 C C 1.867 176.548 174.990 -0.515 0.000 1.334 280 C CA 0.214 58.507 59.018 -1.209 0.000 1.731 280 C CB -0.953 25.688 27.740 -1.832 0.000 1.852 280 C HN 1.717 nan 8.230 nan 0.000 0.566 281 G N 1.250 109.877 108.800 -0.288 0.000 2.143 281 G HA2 -0.209 3.747 3.960 -0.008 0.000 0.248 281 G HA3 -0.209 3.747 3.960 -0.008 0.000 0.248 281 G C -0.137 174.697 174.900 -0.110 0.000 0.991 281 G CA 0.699 45.715 45.100 -0.140 0.000 0.689 281 G HN 1.102 nan 8.290 nan 0.000 0.522 282 K N -1.017 119.301 120.400 -0.136 0.000 2.562 282 K HA 0.608 4.923 4.320 -0.008 0.000 0.267 282 K C -3.379 173.180 176.600 -0.069 0.000 0.938 282 K CA -2.025 54.212 56.287 -0.084 0.000 0.840 282 K CB 2.621 35.076 32.500 -0.075 0.000 1.390 282 K HN -0.033 nan 8.250 nan 0.000 0.428 283 P HA 0.014 nan 4.420 nan 0.000 0.267 283 P C 0.003 177.298 177.300 -0.009 0.000 1.209 283 P CA -0.325 62.766 63.100 -0.015 0.000 0.763 283 P CB 0.737 32.425 31.700 -0.019 0.000 0.816 284 V N 4.410 124.341 119.914 0.028 0.000 2.485 284 V HA -0.021 4.094 4.120 -0.008 0.000 0.287 284 V C 1.222 177.351 176.094 0.058 0.000 1.022 284 V CA 0.056 62.378 62.300 0.037 0.000 1.067 284 V CB -0.434 31.419 31.823 0.051 0.000 0.967 284 V HN 0.591 nan 8.190 nan 0.000 0.479 285 N N 4.601 123.305 118.700 0.007 0.000 2.518 285 N HA 0.343 5.078 4.740 -0.008 0.000 0.266 285 N C -0.833 174.692 175.510 0.024 0.000 1.196 285 N CA 0.049 53.073 53.050 -0.043 0.000 0.947 285 N CB 0.412 38.881 38.487 -0.029 0.000 1.098 285 N HN 0.622 nan 8.380 nan 0.000 0.450 286 Y N -0.367 119.881 120.300 -0.085 0.000 2.677 286 Y HA 0.495 5.041 4.550 -0.007 0.000 0.334 286 Y C -1.244 174.546 175.900 -0.184 0.000 1.196 286 Y CA -1.145 56.843 58.100 -0.188 0.000 1.059 286 Y CB 0.834 39.095 38.460 -0.333 0.000 1.315 286 Y HN 0.597 nan 8.280 nan 0.000 0.455 287 H N -0.404 118.596 119.070 -0.117 0.000 3.008 287 H HA 0.567 5.119 4.556 -0.008 0.000 0.354 287 H C -2.068 173.055 175.328 -0.342 0.000 1.252 287 H CA -1.427 54.501 56.048 -0.201 0.000 1.117 287 H CB 1.665 31.377 29.762 -0.083 0.000 1.857 287 H HN 0.600 nan 8.280 nan 0.000 0.547 288 F N 0.744 120.779 119.950 0.142 0.000 2.394 288 F HA 0.620 5.142 4.527 -0.008 0.000 0.340 288 F C 0.776 176.651 175.800 0.126 0.000 1.105 288 F CA 0.164 58.199 58.000 0.057 0.000 1.124 288 F CB 1.512 40.564 39.000 0.087 0.000 1.145 288 F HN 0.823 nan 8.300 nan 0.000 0.505 289 A N 4.062 127.025 122.820 0.238 0.000 2.443 289 A HA 0.900 5.215 4.320 -0.008 0.000 0.278 289 A C -2.743 174.989 177.584 0.246 0.000 1.252 289 A CA -1.945 50.252 52.037 0.267 0.000 0.816 289 A CB 0.933 20.108 19.000 0.292 0.000 1.369 289 A HN 0.444 nan 8.150 nan 0.000 0.446 290 P HA 0.288 nan 4.420 nan 0.000 0.274 290 P C -0.615 176.781 177.300 0.160 0.000 1.246 290 P CA -0.309 62.868 63.100 0.129 0.000 0.795 290 P CB 0.331 32.076 31.700 0.076 0.000 1.006 291 R N 0.807 121.360 120.500 0.087 0.000 2.698 291 R HA 0.075 4.411 4.340 -0.008 0.000 0.266 291 R C 0.821 177.158 176.300 0.063 0.000 1.026 291 R CA 0.169 56.348 56.100 0.133 0.000 1.102 291 R CB 0.149 30.487 30.300 0.063 0.000 0.978 291 R HN 0.465 nan 8.270 nan 0.000 0.436 292 R N 1.719 122.238 120.500 0.033 0.000 2.410 292 R HA 0.004 4.340 4.340 -0.008 0.000 0.288 292 R C -0.204 176.071 176.300 -0.042 0.000 1.051 292 R CA -0.452 55.535 56.100 -0.188 0.000 1.021 292 R CB 0.820 30.887 30.300 -0.388 0.000 1.032 292 R HN 0.461 nan 8.270 nan 0.000 0.481 293 E N 1.974 122.135 120.200 -0.064 0.000 2.480 293 E HA -0.006 4.340 4.350 -0.008 0.000 0.258 293 E C 0.563 177.168 176.600 0.010 0.000 0.984 293 E CA 1.557 57.949 56.400 -0.013 0.000 0.930 293 E CB 0.854 30.536 29.700 -0.030 0.000 0.936 293 E HN 0.933 nan 8.360 nan 0.000 0.466 294 G N 4.192 113.018 108.800 0.043 0.000 2.179 294 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.260 294 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.260 294 G C -0.053 174.895 174.900 0.081 0.000 0.977 294 G CA 0.163 45.295 45.100 0.053 0.000 0.641 294 G HN 0.525 nan 8.290 nan 0.000 0.533 295 D N 0.733 121.196 120.400 0.105 0.000 2.343 295 D HA 0.494 5.130 4.640 -0.008 0.000 0.255 295 D C 1.195 177.556 176.300 0.102 0.000 1.187 295 D CA -0.058 54.015 54.000 0.121 0.000 0.875 295 D CB 0.800 41.691 40.800 0.151 0.000 1.136 295 D HN 0.346 nan 8.370 nan 0.000 0.469 296 L N 4.667 125.957 121.223 0.112 0.000 2.439 296 L HA 0.231 4.566 4.340 -0.008 0.000 0.261 296 L C -0.932 175.869 176.870 -0.115 0.000 1.153 296 L CA -1.359 53.534 54.840 0.089 0.000 0.808 296 L CB 0.556 42.744 42.059 0.216 0.000 1.126 296 L HN 0.305 nan 8.230 nan 0.000 0.460 297 P HA 0.004 nan 4.420 nan 0.000 0.214 297 P C -0.383 176.803 177.300 -0.191 0.000 1.162 297 P CA 0.784 63.617 63.100 -0.444 0.000 0.871 297 P CB 0.328 31.958 31.700 -0.116 0.000 0.783 298 A N -1.091 121.731 122.820 0.003 0.000 2.488 298 A HA 0.666 4.981 4.320 -0.008 0.000 0.295 298 A C -1.670 175.966 177.584 0.087 0.000 1.045 298 A CA -0.536 51.533 52.037 0.054 0.000 0.703 298 A CB 0.626 19.707 19.000 0.136 0.000 1.271 298 A HN 0.222 nan 8.150 nan 0.000 0.400 299 Y N -1.375 118.905 120.300 -0.033 0.000 2.641 299 Y HA 0.762 5.308 4.550 -0.007 0.000 0.333 299 Y C -1.330 174.527 175.900 -0.072 0.000 1.174 299 Y CA -1.509 56.374 58.100 -0.362 0.000 1.057 299 Y CB 0.275 38.339 38.460 -0.660 0.000 1.322 299 Y HN 1.433 nan 8.280 nan 0.000 0.457 300 W N 1.095 122.282 121.300 -0.188 0.000 2.959 300 W HA 0.954 5.610 4.660 -0.006 0.000 0.358 300 W C -1.778 174.537 176.519 -0.341 0.000 1.228 300 W CA -1.590 55.628 57.345 -0.211 0.000 1.183 300 W CB 0.914 30.244 29.460 -0.216 0.000 1.467 300 W HN 0.869 nan 8.180 nan 0.000 0.578 301 A N 1.235 123.776 122.820 -0.464 0.000 2.295 301 A HA 0.488 4.804 4.320 -0.008 0.000 0.318 301 A C -1.018 176.441 177.584 -0.208 0.000 1.134 301 A CA -0.373 51.245 52.037 -0.698 0.000 0.827 301 A CB 0.958 19.146 19.000 -1.354 0.000 1.136 301 A HN 0.614 nan 8.150 nan 0.000 0.493 302 D N 1.563 121.862 120.400 -0.168 0.000 2.373 302 D HA 0.479 5.115 4.640 -0.008 0.000 0.227 302 D C 0.207 176.497 176.300 -0.016 0.000 1.091 302 D CA 0.109 54.075 54.000 -0.056 0.000 0.840 302 D CB 1.401 42.144 40.800 -0.094 0.000 1.060 302 D HN 0.450 nan 8.370 nan 0.000 0.502 303 A N 3.102 125.942 122.820 0.034 0.000 2.610 303 A HA 0.171 4.487 4.320 -0.008 0.000 0.286 303 A C 1.688 179.353 177.584 0.135 0.000 1.306 303 A CA -0.280 51.830 52.037 0.122 0.000 0.942 303 A CB 0.168 19.273 19.000 0.174 0.000 1.112 303 A HN 0.455 nan 8.150 nan 0.000 0.527 304 S N 0.180 115.934 115.700 0.090 0.000 2.402 304 S HA -0.128 4.338 4.470 -0.008 0.000 0.229 304 S C 2.026 176.701 174.600 0.126 0.000 1.021 304 S CA 1.508 59.758 58.200 0.085 0.000 0.974 304 S CB -0.106 63.129 63.200 0.059 0.000 0.800 304 S HN 0.748 nan 8.310 nan 0.000 0.484 305 K N 1.486 121.982 120.400 0.159 0.000 2.032 305 K HA -0.102 4.214 4.320 -0.008 0.000 0.209 305 K C 2.141 178.935 176.600 0.323 0.000 1.048 305 K CA 1.363 57.785 56.287 0.226 0.000 0.927 305 K CB -0.350 32.273 32.500 0.205 0.000 0.712 305 K HN 0.306 nan 8.250 nan 0.000 0.441 306 A N 1.214 124.243 122.820 0.350 0.000 2.015 306 A HA -0.180 4.135 4.320 -0.008 0.000 0.219 306 A C 1.901 179.590 177.584 0.176 0.000 1.163 306 A CA 1.765 53.911 52.037 0.181 0.000 0.646 306 A CB -0.492 18.642 19.000 0.224 0.000 0.806 306 A HN 0.509 nan 8.150 nan 0.000 0.448 307 D N -0.220 120.291 120.400 0.185 0.000 2.097 307 D HA -0.170 4.465 4.640 -0.008 0.000 0.197 307 D C 2.152 178.498 176.300 0.077 0.000 0.984 307 D CA 1.340 55.402 54.000 0.103 0.000 0.826 307 D CB -0.068 40.762 40.800 0.050 0.000 0.973 307 D HN 0.286 nan 8.370 nan 0.000 0.460 308 R N 1.207 121.761 120.500 0.091 0.000 2.070 308 R HA -0.084 4.252 4.340 -0.008 0.000 0.232 308 R C 2.162 178.509 176.300 0.079 0.000 1.138 308 R CA 1.945 58.092 56.100 0.078 0.000 0.936 308 R CB -0.606 29.748 30.300 0.090 0.000 0.839 308 R HN 0.244 nan 8.270 nan 0.000 0.429 309 E N -0.364 119.903 120.200 0.113 0.000 2.158 309 E HA -0.037 4.309 4.350 -0.008 0.000 0.191 309 E C 1.486 178.096 176.600 0.017 0.000 0.982 309 E CA 1.064 57.525 56.400 0.103 0.000 0.823 309 E CB 0.131 29.973 29.700 0.238 0.000 0.766 309 E HN 0.343 nan 8.360 nan 0.000 0.468 310 L N 0.190 121.392 121.223 -0.035 0.000 2.858 310 L HA 0.221 4.556 4.340 -0.008 0.000 0.251 310 L C 0.310 177.198 176.870 0.031 0.000 1.149 310 L CA -0.342 54.457 54.840 -0.068 0.000 0.955 310 L CB 0.070 41.995 42.059 -0.223 0.000 1.289 310 L HN 0.045 nan 8.230 nan 0.000 0.542 311 N N 0.354 119.083 118.700 0.049 0.000 2.725 311 N HA -0.261 4.474 4.740 -0.008 0.000 0.249 311 N C -0.704 174.856 175.510 0.083 0.000 1.103 311 N CA 0.500 53.579 53.050 0.048 0.000 0.707 311 N CB -1.017 37.486 38.487 0.027 0.000 1.043 311 N HN 0.552 nan 8.380 nan 0.000 0.553 312 W N 1.306 122.560 121.300 -0.076 0.000 2.632 312 W HA 0.619 5.275 4.660 -0.008 0.000 0.328 312 W C -0.107 176.382 176.519 -0.050 0.000 1.044 312 W CA -0.720 56.584 57.345 -0.070 0.000 1.225 312 W CB 0.806 30.202 29.460 -0.106 0.000 1.396 312 W HN 0.237 nan 8.180 nan 0.000 0.499 313 R N 4.433 124.223 120.500 -1.183 0.000 2.764 313 R HA 0.665 5.001 4.340 -0.008 0.000 0.270 313 R C -0.971 174.488 176.300 -1.401 0.000 1.014 313 R CA -0.916 54.448 56.100 -1.226 0.000 0.904 313 R CB 0.872 30.865 30.300 -0.511 0.000 1.236 313 R HN 0.512 nan 8.270 nan 0.000 0.466 314 V N -0.556 118.776 119.914 -0.970 0.000 2.924 314 V HA 0.301 4.417 4.120 -0.008 0.000 0.305 314 V C 0.879 176.767 176.094 -0.344 0.000 1.073 314 V CA 0.616 62.600 62.300 -0.527 0.000 1.098 314 V CB 1.135 32.833 31.823 -0.208 0.000 1.000 314 V HN 1.091 nan 8.190 nan 0.000 0.484 315 T N 0.008 114.420 114.554 -0.235 0.000 2.975 315 T HA 0.372 4.718 4.350 -0.008 0.000 0.261 315 T C 0.662 175.280 174.700 -0.136 0.000 0.984 315 T CA -0.429 61.564 62.100 -0.178 0.000 0.911 315 T CB 0.102 68.869 68.868 -0.169 0.000 1.127 315 T HN 0.641 nan 8.240 nan 0.000 0.514 316 R N 2.725 123.150 120.500 -0.125 0.000 2.500 316 R HA 0.647 4.982 4.340 -0.008 0.000 0.277 316 R C 0.582 176.870 176.300 -0.020 0.000 1.026 316 R CA -0.147 55.888 56.100 -0.109 0.000 1.058 316 R CB 0.992 31.150 30.300 -0.237 0.000 1.078 316 R HN 0.457 nan 8.270 nan 0.000 0.509 317 T N -1.276 113.280 114.554 0.003 0.000 2.923 317 T HA 0.220 4.565 4.350 -0.008 0.000 0.281 317 T C 0.947 175.680 174.700 0.055 0.000 0.995 317 T CA -0.881 61.227 62.100 0.013 0.000 0.985 317 T CB 0.757 69.617 68.868 -0.013 0.000 1.114 317 T HN 0.378 nan 8.240 nan 0.000 0.548 318 L N 0.535 121.776 121.223 0.030 0.000 2.042 318 L HA -0.013 4.323 4.340 -0.008 0.000 0.210 318 L C 1.960 178.836 176.870 0.010 0.000 1.076 318 L CA 2.017 56.873 54.840 0.026 0.000 0.749 318 L CB -1.066 40.992 42.059 -0.002 0.000 0.893 318 L HN 0.705 nan 8.230 nan 0.000 0.432 319 D N -0.276 120.120 120.400 -0.007 0.000 2.149 319 D HA -0.197 4.439 4.640 -0.008 0.000 0.198 319 D C 2.098 178.397 176.300 -0.003 0.000 0.990 319 D CA 1.438 55.423 54.000 -0.024 0.000 0.839 319 D CB 0.014 40.793 40.800 -0.036 0.000 0.948 319 D HN 0.546 nan 8.370 nan 0.000 0.460 320 E N -0.083 120.140 120.200 0.038 0.000 2.077 320 E HA -0.138 4.208 4.350 -0.008 0.000 0.193 320 E C 2.258 178.956 176.600 0.163 0.000 0.989 320 E CA 0.749 57.203 56.400 0.091 0.000 0.800 320 E CB -0.082 29.669 29.700 0.084 0.000 0.746 320 E HN 0.285 nan 8.360 nan 0.000 0.452 321 M N 0.502 120.204 119.600 0.170 0.000 2.082 321 M HA -0.226 4.249 4.480 -0.008 0.000 0.258 321 M C 2.498 178.817 176.300 0.032 0.000 1.069 321 M CA 1.795 57.127 55.300 0.053 0.000 1.102 321 M CB -0.323 32.295 32.600 0.030 0.000 1.336 321 M HN 0.140 nan 8.290 nan 0.000 0.404 322 A N -0.283 122.546 122.820 0.014 0.000 1.898 322 A HA -0.184 4.131 4.320 -0.008 0.000 0.216 322 A C 1.996 179.495 177.584 -0.143 0.000 1.181 322 A CA 1.525 53.525 52.037 -0.060 0.000 0.620 322 A CB -0.668 18.246 19.000 -0.144 0.000 0.819 322 A HN 0.516 nan 8.150 nan 0.000 0.442 323 Q N -0.146 119.613 119.800 -0.068 0.000 2.061 323 Q HA -0.196 4.140 4.340 -0.008 0.000 0.204 323 Q C 1.575 177.649 176.000 0.124 0.000 0.984 323 Q CA 1.828 57.627 55.803 -0.006 0.000 0.846 323 Q CB -0.202 28.534 28.738 -0.003 0.000 0.902 323 Q HN 0.594 nan 8.270 nan 0.000 0.421 324 D N -0.595 119.898 120.400 0.154 0.000 2.144 324 D HA -0.115 4.520 4.640 -0.008 0.000 0.199 324 D C 1.833 178.313 176.300 0.300 0.000 0.984 324 D CA 1.449 55.596 54.000 0.245 0.000 0.834 324 D CB -0.336 40.630 40.800 0.276 0.000 0.955 324 D HN 0.204 nan 8.370 nan 0.000 0.465 325 T N 0.148 114.859 114.554 0.262 0.000 2.708 325 T HA -0.163 4.182 4.350 -0.008 0.000 0.266 325 T C 1.644 176.636 174.700 0.488 0.000 1.037 325 T CA 0.847 63.177 62.100 0.384 0.000 1.146 325 T CB -0.361 68.753 68.868 0.410 0.000 0.865 325 T HN 0.404 nan 8.240 nan 0.000 0.435 326 W N 1.575 122.963 121.300 0.146 0.000 2.363 326 W HA -0.179 4.476 4.660 -0.008 0.000 0.296 326 W C 2.166 178.799 176.519 0.190 0.000 1.212 326 W CA 1.277 58.693 57.345 0.117 0.000 1.260 326 W CB -0.438 28.876 29.460 -0.243 0.000 1.131 326 W HN 0.473 nan 8.180 nan 0.000 0.530 327 H N -0.748 118.329 119.070 0.011 0.000 2.389 327 H HA -0.249 4.302 4.556 -0.008 0.000 0.299 327 H C 2.307 177.630 175.328 -0.008 0.000 1.081 327 H CA 1.882 57.879 56.048 -0.085 0.000 1.345 327 H CB -1.083 28.726 29.762 0.078 0.000 1.393 327 H HN 0.355 nan 8.280 nan 0.000 0.520 328 W N 1.655 122.932 121.300 -0.039 0.000 2.407 328 W HA -0.189 4.466 4.660 -0.008 0.000 0.305 328 W C 2.198 178.650 176.519 -0.111 0.000 1.196 328 W CA 1.062 58.369 57.345 -0.064 0.000 1.311 328 W CB -0.118 29.360 29.460 0.031 0.000 1.135 328 W HN 0.267 nan 8.180 nan 0.000 0.514 329 Q N 1.791 121.437 119.800 -0.257 0.000 2.061 329 Q HA -0.253 4.083 4.340 -0.008 0.000 0.204 329 Q C 2.537 178.192 176.000 -0.575 0.000 0.984 329 Q CA 3.690 59.214 55.803 -0.464 0.000 0.846 329 Q CB -0.894 27.803 28.738 -0.068 0.000 0.902 329 Q HN 0.309 nan 8.270 nan 0.000 0.421 330 S N -0.617 114.646 115.700 -0.728 0.000 2.383 330 S HA -0.105 4.360 4.470 -0.008 0.000 0.227 330 S C 1.929 176.195 174.600 -0.557 0.000 1.026 330 S CA 0.890 58.611 58.200 -0.799 0.000 0.981 330 S CB -0.293 62.127 63.200 -1.299 0.000 0.818 330 S HN 0.442 nan 8.310 nan 0.000 0.472 331 R N 0.383 120.567 120.500 -0.527 0.000 2.115 331 R HA 0.115 4.451 4.340 -0.008 0.000 0.226 331 R C 0.365 176.161 176.300 -0.839 0.000 1.100 331 R CA 1.062 56.808 56.100 -0.591 0.000 0.980 331 R CB -0.109 29.862 30.300 -0.548 0.000 0.875 331 R HN 0.593 nan 8.270 nan 0.000 0.445 332 H N -0.365 118.347 119.070 -0.596 0.000 2.429 332 H HA 0.165 4.716 4.556 -0.008 0.000 0.231 332 H C -2.025 172.868 175.328 -0.725 0.000 1.416 332 H CA -1.709 53.937 56.048 -0.670 0.000 1.443 332 H CB 1.426 30.630 29.762 -0.931 0.000 1.591 332 H HN 0.036 nan 8.280 nan 0.000 0.507 333 P HA -0.138 nan 4.420 nan 0.000 0.221 333 P C 1.060 178.196 177.300 -0.274 0.000 1.145 333 P CA 1.129 64.025 63.100 -0.340 0.000 0.795 333 P CB 0.511 32.060 31.700 -0.252 0.000 0.775 334 Q N -0.910 118.741 119.800 -0.247 0.000 2.219 334 Q HA 0.279 4.614 4.340 -0.008 0.000 0.209 334 Q C 1.348 177.241 176.000 -0.178 0.000 0.854 334 Q CA 0.432 56.133 55.803 -0.169 0.000 0.960 334 Q CB 0.341 29.016 28.738 -0.105 0.000 1.116 334 Q HN 0.212 nan 8.270 nan 0.000 0.500 335 G N 1.272 109.868 108.800 -0.340 0.000 2.547 335 G HA2 -0.329 3.627 3.960 -0.008 0.000 0.271 335 G HA3 -0.329 3.627 3.960 -0.008 0.000 0.271 335 G C -0.703 174.033 174.900 -0.273 0.000 1.209 335 G CA -0.264 44.599 45.100 -0.395 0.000 0.959 335 G HN 0.259 nan 8.290 nan 0.000 0.563 336 Y N 2.841 123.176 120.300 0.058 0.000 2.304 336 Y HA 0.496 5.041 4.550 -0.008 0.000 0.328 336 Y C -1.236 174.669 175.900 0.008 0.000 1.123 336 Y CA -1.318 56.808 58.100 0.043 0.000 1.218 336 Y CB 0.862 39.355 38.460 0.056 0.000 1.207 336 Y HN 0.392 nan 8.280 nan 0.000 0.495 337 P HA 0.066 nan 4.420 nan 0.000 0.275 337 P C -0.730 176.610 177.300 0.066 0.000 1.228 337 P CA -0.267 62.882 63.100 0.082 0.000 0.786 337 P CB 1.094 32.832 31.700 0.064 0.000 0.927 338 D N 0.000 120.424 120.400 0.041 0.000 6.856 338 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 338 D CA 0.000 54.016 54.000 0.026 0.000 0.868 338 D CB 0.000 40.813 40.800 0.021 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683