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 1ph0_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.653 176.600 0.088 0.000 1.382 2 E CA 0.000 56.435 56.400 0.058 0.000 0.976 2 E CB 0.000 29.733 29.700 0.055 0.000 0.812 3 M N 1.508 121.162 119.600 0.090 0.000 2.134 3 M HA -0.013 4.466 4.480 -0.002 0.000 0.262 3 M C 1.773 178.210 176.300 0.228 0.000 1.076 3 M CA 1.914 57.298 55.300 0.141 0.000 1.143 3 M CB -0.139 32.499 32.600 0.064 0.000 1.346 3 M HN 0.700 nan 8.290 nan 0.000 0.421 4 E N 0.322 120.619 120.200 0.161 0.000 2.160 4 E HA -0.286 4.063 4.350 -0.002 0.000 0.195 4 E C 1.929 178.671 176.600 0.236 0.000 0.991 4 E CA 1.476 57.988 56.400 0.187 0.000 0.810 4 E CB -0.024 29.729 29.700 0.089 0.000 0.742 4 E HN 0.473 nan 8.360 nan 0.000 0.466 5 K N 0.550 121.048 120.400 0.163 0.000 2.097 5 K HA -0.185 4.134 4.320 -0.002 0.000 0.205 5 K C 2.159 178.838 176.600 0.132 0.000 1.050 5 K CA 1.440 57.804 56.287 0.128 0.000 0.938 5 K CB -0.013 32.537 32.500 0.083 0.000 0.718 5 K HN 0.118 nan 8.250 nan 0.000 0.442 6 E N -0.235 120.061 120.200 0.159 0.000 2.072 6 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 6 E C 1.820 178.484 176.600 0.107 0.000 0.985 6 E CA 0.927 57.401 56.400 0.123 0.000 0.801 6 E CB -0.173 29.636 29.700 0.182 0.000 0.750 6 E HN 0.290 nan 8.360 nan 0.000 0.452 7 F N 2.186 122.204 119.950 0.114 0.000 2.043 7 F HA -0.253 4.273 4.527 -0.001 0.000 0.297 7 F C 2.026 177.858 175.800 0.053 0.000 1.118 7 F CA 2.321 60.396 58.000 0.126 0.000 1.202 7 F CB -0.238 38.925 39.000 0.272 0.000 0.965 7 F HN 0.045 nan 8.300 nan 0.000 0.482 8 E N -0.512 119.798 120.200 0.184 0.000 2.160 8 E HA -0.269 4.080 4.350 -0.002 0.000 0.195 8 E C 2.155 178.709 176.600 -0.078 0.000 0.991 8 E CA 1.397 57.829 56.400 0.054 0.000 0.810 8 E CB -0.255 29.530 29.700 0.141 0.000 0.742 8 E HN 0.656 nan 8.360 nan 0.000 0.466 9 Q N 0.309 120.054 119.800 -0.092 0.000 2.046 9 Q HA -0.135 4.204 4.340 -0.002 0.000 0.200 9 Q C 2.325 178.175 176.000 -0.251 0.000 0.975 9 Q CA 1.092 56.816 55.803 -0.131 0.000 0.836 9 Q CB -0.119 28.557 28.738 -0.103 0.000 0.896 9 Q HN 0.351 nan 8.270 nan 0.000 0.428 10 I N 1.167 121.477 120.570 -0.433 0.000 2.208 10 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 10 I C 1.783 177.522 176.117 -0.629 0.000 1.097 10 I CA 1.035 61.896 61.300 -0.730 0.000 1.363 10 I CB -0.341 36.797 38.000 -1.437 0.000 1.051 10 I HN 0.176 nan 8.210 nan 0.000 0.413 11 D N 1.012 121.150 120.400 -0.436 0.000 2.084 11 D HA -0.202 4.437 4.640 -0.002 0.000 0.194 11 D C 2.094 178.327 176.300 -0.113 0.000 0.990 11 D CA 1.119 55.029 54.000 -0.150 0.000 0.826 11 D CB -0.254 40.492 40.800 -0.089 0.000 0.971 11 D HN 0.242 nan 8.370 nan 0.000 0.453 12 K N 0.676 121.007 120.400 -0.115 0.000 2.077 12 K HA -0.182 4.137 4.320 -0.002 0.000 0.213 12 K C 1.579 178.133 176.600 -0.078 0.000 1.051 12 K CA 1.970 58.213 56.287 -0.074 0.000 0.929 12 K CB -0.045 32.413 32.500 -0.069 0.000 0.715 12 K HN 0.145 nan 8.250 nan 0.000 0.451 13 S N -0.894 114.734 115.700 -0.119 0.000 2.572 13 S HA 0.201 4.669 4.470 -0.002 0.000 0.228 13 S C 0.707 175.242 174.600 -0.109 0.000 0.963 13 S CA 0.097 58.235 58.200 -0.105 0.000 0.939 13 S CB 0.531 63.662 63.200 -0.115 0.000 0.804 13 S HN 0.494 nan 8.310 nan 0.000 0.480 14 G N 1.428 110.163 108.800 -0.108 0.000 2.396 14 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.288 14 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.288 14 G C 0.394 175.245 174.900 -0.083 0.000 0.926 14 G CA 0.501 45.570 45.100 -0.051 0.000 1.211 14 G HN 0.578 nan 8.290 nan 0.000 0.496 15 S N -1.368 114.192 115.700 -0.234 0.000 2.540 15 S HA 0.158 4.627 4.470 -0.002 0.000 0.218 15 S C 1.712 176.208 174.600 -0.174 0.000 0.977 15 S CA 0.209 58.288 58.200 -0.201 0.000 0.918 15 S CB -0.058 62.991 63.200 -0.251 0.000 0.806 15 S HN 0.662 nan 8.310 nan 0.000 0.496 16 W N 2.573 123.828 121.300 -0.076 0.000 2.304 16 W HA -0.306 4.353 4.660 -0.002 0.000 0.315 16 W C 2.643 179.180 176.519 0.030 0.000 1.233 16 W CA 1.230 58.539 57.345 -0.059 0.000 1.261 16 W CB -0.419 28.985 29.460 -0.094 0.000 1.150 16 W HN 0.352 nan 8.180 nan 0.000 0.494 17 A N 0.191 123.169 122.820 0.263 0.000 1.902 17 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 17 A C 2.015 179.711 177.584 0.187 0.000 1.181 17 A CA 2.420 54.591 52.037 0.224 0.000 0.623 17 A CB -1.344 17.744 19.000 0.146 0.000 0.818 17 A HN 0.237 nan 8.150 nan 0.000 0.443 18 A N 0.080 122.959 122.820 0.098 0.000 1.858 18 A HA -0.102 4.216 4.320 -0.002 0.000 0.216 18 A C 2.140 179.758 177.584 0.056 0.000 1.190 18 A CA 1.589 53.655 52.037 0.047 0.000 0.617 18 A CB -0.664 18.333 19.000 -0.006 0.000 0.827 18 A HN 0.497 nan 8.150 nan 0.000 0.443 19 I N -1.985 118.617 120.570 0.054 0.000 2.179 19 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 19 I C 2.509 178.723 176.117 0.161 0.000 1.088 19 I CA 1.879 63.220 61.300 0.069 0.000 1.357 19 I CB -0.497 37.506 38.000 0.004 0.000 1.051 19 I HN 0.535 nan 8.210 nan 0.000 0.409 20 Y N 1.728 122.110 120.300 0.136 0.000 2.207 20 Y HA -0.324 4.225 4.550 -0.002 0.000 0.287 20 Y C 2.580 178.549 175.900 0.115 0.000 1.156 20 Y CA 1.816 60.009 58.100 0.156 0.000 1.182 20 Y CB -0.350 38.211 38.460 0.169 0.000 0.979 20 Y HN 0.136 nan 8.280 nan 0.000 0.521 21 Q N 0.389 120.175 119.800 -0.023 0.000 2.172 21 Q HA -0.139 4.200 4.340 -0.002 0.000 0.200 21 Q C 1.795 177.752 176.000 -0.072 0.000 0.964 21 Q CA 1.804 57.545 55.803 -0.103 0.000 0.855 21 Q CB -0.283 28.457 28.738 0.004 0.000 0.918 21 Q HN 0.503 nan 8.270 nan 0.000 0.444 22 D N -0.395 119.995 120.400 -0.017 0.000 2.117 22 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 22 D C 1.794 178.107 176.300 0.021 0.000 0.987 22 D CA 0.961 54.974 54.000 0.023 0.000 0.829 22 D CB -0.015 40.804 40.800 0.031 0.000 0.961 22 D HN 0.328 nan 8.370 nan 0.000 0.460 23 I N 0.985 121.543 120.570 -0.020 0.000 2.163 23 I HA -0.267 3.901 4.170 -0.002 0.000 0.243 23 I C 2.604 178.679 176.117 -0.070 0.000 1.085 23 I CA 1.067 62.354 61.300 -0.022 0.000 1.347 23 I CB -0.127 37.876 38.000 0.005 0.000 1.044 23 I HN -0.072 nan 8.210 nan 0.000 0.408 24 R N -0.493 119.898 120.500 -0.182 0.000 2.091 24 R HA -0.241 4.098 4.340 -0.002 0.000 0.238 24 R C 2.360 178.643 176.300 -0.028 0.000 1.136 24 R CA 1.738 57.750 56.100 -0.147 0.000 0.959 24 R CB -0.637 29.521 30.300 -0.236 0.000 0.856 24 R HN 0.415 nan 8.270 nan 0.000 0.437 25 H N 0.958 119.974 119.070 -0.090 0.000 2.423 25 H HA -0.037 4.519 4.556 -0.001 0.000 0.297 25 H C 1.363 176.660 175.328 -0.052 0.000 1.075 25 H CA 1.553 57.566 56.048 -0.060 0.000 1.342 25 H CB 0.208 29.940 29.762 -0.049 0.000 1.395 25 H HN 0.256 nan 8.280 nan 0.000 0.530 26 E N 0.014 120.172 120.200 -0.069 0.000 2.371 26 E HA 0.148 4.497 4.350 -0.002 0.000 0.194 26 E C 0.770 177.307 176.600 -0.104 0.000 1.012 26 E CA 0.235 56.571 56.400 -0.106 0.000 0.860 26 E CB 0.186 29.872 29.700 -0.022 0.000 0.811 26 E HN 0.468 nan 8.360 nan 0.000 0.502 27 A N 1.613 124.389 122.820 -0.073 0.000 2.555 27 A HA 0.057 4.376 4.320 -0.002 0.000 0.233 27 A C 0.482 178.002 177.584 -0.107 0.000 1.060 27 A CA -0.032 51.980 52.037 -0.042 0.000 0.759 27 A CB 0.275 19.278 19.000 0.004 0.000 0.995 27 A HN 0.066 nan 8.150 nan 0.000 0.506 28 S N 0.464 116.099 115.700 -0.108 0.000 2.589 28 S HA 0.367 4.836 4.470 -0.002 0.000 0.265 28 S C -0.182 174.181 174.600 -0.395 0.000 1.342 28 S CA -0.064 57.938 58.200 -0.329 0.000 1.005 28 S CB 0.562 63.577 63.200 -0.308 0.000 0.909 28 S HN 0.773 nan 8.310 nan 0.000 0.555 29 D N -0.203 119.719 120.400 -0.798 0.000 2.890 29 D HA 0.575 5.213 4.640 -0.002 0.000 0.233 29 D C -1.658 174.049 176.300 -0.987 0.000 1.306 29 D CA -0.340 53.312 54.000 -0.581 0.000 0.929 29 D CB 0.638 41.263 40.800 -0.291 0.000 1.512 29 D HN 0.220 nan 8.370 nan 0.000 0.568 30 F N 2.334 121.990 119.950 -0.490 0.000 2.629 30 F HA 0.564 5.091 4.527 -0.001 0.000 0.316 30 F C -1.767 174.018 175.800 -0.025 0.000 1.081 30 F CA -1.610 56.165 58.000 -0.375 0.000 0.954 30 F CB 1.614 40.225 39.000 -0.648 0.000 1.337 30 F HN 0.059 nan 8.300 nan 0.000 0.474 31 P HA 0.165 nan 4.420 nan 0.000 0.271 31 P C -0.794 176.679 177.300 0.289 0.000 1.218 31 P CA -0.179 63.052 63.100 0.219 0.000 0.780 31 P CB 0.969 32.757 31.700 0.147 0.000 0.901 32 C N 2.942 122.376 119.300 0.223 0.000 3.290 32 C HA 0.298 4.757 4.460 -0.002 0.000 0.206 32 C C 1.951 176.997 174.990 0.095 0.000 1.639 32 C CA -0.345 58.787 59.018 0.190 0.000 1.408 32 C CB -1.128 26.721 27.740 0.182 0.000 2.197 32 C HN 0.672 nan 8.230 nan 0.000 0.508 33 R N 0.390 120.937 120.500 0.079 0.000 2.066 33 R HA -0.072 4.267 4.340 -0.002 0.000 0.232 33 R C 2.038 178.325 176.300 -0.022 0.000 1.131 33 R CA 1.363 57.481 56.100 0.030 0.000 0.955 33 R CB -0.169 30.152 30.300 0.036 0.000 0.851 33 R HN 0.467 nan 8.270 nan 0.000 0.432 34 V N 1.150 121.055 119.914 -0.015 0.000 2.332 34 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 34 V C 2.409 178.312 176.094 -0.318 0.000 1.055 34 V CA 2.006 64.252 62.300 -0.090 0.000 1.038 34 V CB -0.785 31.049 31.823 0.018 0.000 0.651 34 V HN 0.442 nan 8.190 nan 0.000 0.450 35 A N -0.663 121.996 122.820 -0.268 0.000 1.940 35 A HA -0.200 4.118 4.320 -0.002 0.000 0.219 35 A C 2.160 179.558 177.584 -0.308 0.000 1.176 35 A CA 1.597 53.373 52.037 -0.435 0.000 0.631 35 A CB -0.329 18.661 19.000 -0.017 0.000 0.814 35 A HN 0.406 nan 8.150 nan 0.000 0.446 36 K N -0.338 119.970 120.400 -0.153 0.000 2.426 36 K HA 0.237 4.556 4.320 -0.002 0.000 0.193 36 K C 0.259 176.800 176.600 -0.098 0.000 1.028 36 K CA -0.080 56.151 56.287 -0.092 0.000 1.047 36 K CB -0.378 32.104 32.500 -0.030 0.000 0.821 36 K HN 0.490 nan 8.250 nan 0.000 0.513 37 L N 2.092 123.232 121.223 -0.138 0.000 2.514 37 L HA -0.026 4.313 4.340 -0.002 0.000 0.280 37 L C -1.172 175.644 176.870 -0.090 0.000 1.223 37 L CA -1.014 53.765 54.840 -0.102 0.000 0.864 37 L CB 0.048 42.040 42.059 -0.112 0.000 1.118 37 L HN -0.115 nan 8.230 nan 0.000 0.494 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 1.107 178.387 177.300 -0.033 0.000 1.150 38 P CA 1.303 64.382 63.100 -0.035 0.000 0.843 38 P CB 0.075 31.764 31.700 -0.019 0.000 0.787 39 K N -1.446 118.933 120.400 -0.036 0.000 2.515 39 K HA -0.030 4.288 4.320 -0.002 0.000 0.196 39 K C 0.996 177.583 176.600 -0.022 0.000 1.038 39 K CA 1.182 57.457 56.287 -0.019 0.000 0.967 39 K CB -0.459 32.033 32.500 -0.012 0.000 0.780 39 K HN 0.060 nan 8.250 nan 0.000 0.483 40 N N 0.635 119.292 118.700 -0.072 0.000 2.205 40 N HA 0.024 4.763 4.740 -0.002 0.000 0.201 40 N C 0.749 176.238 175.510 -0.035 0.000 1.128 40 N CA -0.028 52.973 53.050 -0.082 0.000 0.867 40 N CB 0.476 38.741 38.487 -0.369 0.000 0.996 40 N HN 0.090 nan 8.380 nan 0.000 0.503 41 K N 2.401 122.784 120.400 -0.028 0.000 2.089 41 K HA -0.119 4.200 4.320 -0.002 0.000 0.210 41 K C 1.249 177.862 176.600 0.022 0.000 1.048 41 K CA 1.198 57.482 56.287 -0.006 0.000 0.926 41 K CB -0.281 32.217 32.500 -0.004 0.000 0.714 41 K HN 0.407 nan 8.250 nan 0.000 0.448 42 N N 0.197 118.917 118.700 0.035 0.000 2.521 42 N HA -0.103 4.636 4.740 -0.002 0.000 0.188 42 N C 0.994 176.545 175.510 0.068 0.000 1.146 42 N CA 0.505 53.580 53.050 0.041 0.000 0.893 42 N CB -0.136 38.375 38.487 0.041 0.000 0.975 42 N HN 0.174 nan 8.380 nan 0.000 0.451 43 R N -0.431 120.139 120.500 0.117 0.000 2.334 43 R HA 0.219 4.558 4.340 -0.002 0.000 0.216 43 R C -0.380 176.019 176.300 0.165 0.000 0.905 43 R CA -0.107 56.100 56.100 0.178 0.000 1.064 43 R CB 0.117 30.605 30.300 0.315 0.000 1.046 43 R HN 0.176 nan 8.270 nan 0.000 0.508 44 N N 0.779 119.547 118.700 0.114 0.000 2.372 44 N HA 0.113 4.852 4.740 -0.002 0.000 0.291 44 N C 0.193 175.686 175.510 -0.028 0.000 1.024 44 N CA -0.221 52.876 53.050 0.079 0.000 0.873 44 N CB 2.196 40.744 38.487 0.102 0.000 1.206 44 N HN 0.022 nan 8.380 nan 0.000 0.486 45 R N 1.714 122.139 120.500 -0.125 0.000 2.100 45 R HA 0.052 4.391 4.340 -0.002 0.000 0.220 45 R C -0.412 175.618 176.300 -0.450 0.000 1.091 45 R CA 1.139 57.023 56.100 -0.361 0.000 0.986 45 R CB 0.237 30.195 30.300 -0.571 0.000 0.888 45 R HN 0.469 nan 8.270 nan 0.000 0.444 46 Y N -0.558 119.753 120.300 0.018 0.000 2.425 46 Y HA 0.345 4.894 4.550 -0.001 0.000 0.344 46 Y C 0.735 176.648 175.900 0.022 0.000 0.969 46 Y CA -1.228 56.882 58.100 0.016 0.000 1.052 46 Y CB 1.586 40.053 38.460 0.010 0.000 1.215 46 Y HN -0.178 nan 8.280 nan 0.000 0.451 47 R N 0.972 121.586 120.500 0.190 0.000 2.148 47 R HA -0.101 4.238 4.340 -0.002 0.000 0.223 47 R C 0.233 176.591 176.300 0.098 0.000 1.088 47 R CA 1.774 57.941 56.100 0.110 0.000 0.985 47 R CB 0.102 30.451 30.300 0.082 0.000 0.880 47 R HN 0.866 nan 8.270 nan 0.000 0.451 48 D N -0.650 119.814 120.400 0.106 0.000 2.368 48 D HA 0.023 4.662 4.640 -0.002 0.000 0.218 48 D C -0.404 175.931 176.300 0.057 0.000 1.112 48 D CA -0.084 53.954 54.000 0.064 0.000 0.834 48 D CB 0.592 41.412 40.800 0.033 0.000 0.953 48 D HN -0.068 nan 8.370 nan 0.000 0.505 49 V N 0.801 120.773 119.914 0.098 0.000 2.340 49 V HA 0.389 4.508 4.120 -0.002 0.000 0.277 49 V C -0.493 175.645 176.094 0.074 0.000 1.017 49 V CA -0.516 61.831 62.300 0.078 0.000 0.820 49 V CB 1.232 33.139 31.823 0.139 0.000 1.028 49 V HN 0.063 nan 8.190 nan 0.000 0.436 50 S N 6.049 121.761 115.700 0.020 0.000 2.548 50 S HA 0.693 5.162 4.470 -0.002 0.000 0.286 50 S C -2.866 171.691 174.600 -0.071 0.000 1.098 50 S CA -1.170 57.050 58.200 0.034 0.000 0.930 50 S CB 2.834 66.073 63.200 0.066 0.000 1.070 50 S HN 0.552 nan 8.310 nan 0.000 0.480 51 P HA 0.345 nan 4.420 nan 0.000 0.279 51 P C -0.996 176.291 177.300 -0.021 0.000 1.239 51 P CA -0.433 62.610 63.100 -0.094 0.000 0.789 51 P CB 0.256 31.957 31.700 0.001 0.000 0.933 52 F N 1.474 121.456 119.950 0.053 0.000 2.506 52 F HA 0.032 4.558 4.527 -0.002 0.000 0.351 52 F C 1.898 177.691 175.800 -0.010 0.000 1.136 52 F CA 0.215 58.248 58.000 0.056 0.000 1.298 52 F CB -0.359 38.666 39.000 0.041 0.000 1.145 52 F HN 0.305 nan 8.300 nan 0.000 0.593 53 D N 0.403 120.957 120.400 0.256 0.000 2.144 53 D HA -0.226 4.413 4.640 -0.002 0.000 0.199 53 D C 2.021 178.380 176.300 0.098 0.000 0.984 53 D CA 2.075 56.167 54.000 0.154 0.000 0.834 53 D CB -0.466 40.420 40.800 0.144 0.000 0.955 53 D HN 0.797 nan 8.370 nan 0.000 0.465 54 H N 0.081 119.194 119.070 0.072 0.000 2.491 54 H HA 0.039 4.594 4.556 -0.002 0.000 0.290 54 H C 1.334 176.697 175.328 0.057 0.000 1.050 54 H CA 1.713 57.757 56.048 -0.006 0.000 1.309 54 H CB -0.130 29.520 29.762 -0.185 0.000 1.392 54 H HN 0.051 nan 8.280 nan 0.000 0.554 55 S N 0.313 115.728 115.700 -0.476 0.000 2.730 55 S HA 0.167 4.636 4.470 -0.002 0.000 0.244 55 S C 0.649 175.220 174.600 -0.049 0.000 1.022 55 S CA -0.873 57.213 58.200 -0.190 0.000 1.014 55 S CB -0.021 63.078 63.200 -0.167 0.000 0.963 55 S HN 0.627 nan 8.310 nan 0.000 0.540 56 R N 0.973 121.457 120.500 -0.028 0.000 2.679 56 R HA 0.400 4.739 4.340 -0.002 0.000 0.269 56 R C -0.409 175.880 176.300 -0.018 0.000 1.076 56 R CA -0.600 55.494 56.100 -0.010 0.000 1.160 56 R CB 0.241 30.565 30.300 0.040 0.000 1.054 56 R HN 0.130 nan 8.270 nan 0.000 0.507 57 I N 2.169 122.702 120.570 -0.060 0.000 2.395 57 I HA 0.186 4.355 4.170 -0.002 0.000 0.289 57 I C 0.290 176.366 176.117 -0.068 0.000 1.023 57 I CA -0.427 60.831 61.300 -0.069 0.000 1.350 57 I CB 1.253 39.180 38.000 -0.121 0.000 1.409 57 I HN 0.629 nan 8.210 nan 0.000 0.507 58 K N 6.698 127.090 120.400 -0.012 0.000 2.235 58 K HA 0.535 4.854 4.320 -0.002 0.000 0.266 58 K C -0.635 175.983 176.600 0.031 0.000 0.980 58 K CA -0.732 55.567 56.287 0.020 0.000 0.849 58 K CB 1.914 34.459 32.500 0.076 0.000 1.098 58 K HN 0.409 nan 8.250 nan 0.000 0.445 59 L N 3.083 124.295 121.223 -0.019 0.000 2.439 59 L HA 0.123 4.462 4.340 -0.002 0.000 0.269 59 L C 0.702 177.651 176.870 0.131 0.000 1.179 59 L CA -0.213 54.608 54.840 -0.032 0.000 0.828 59 L CB 0.206 42.215 42.059 -0.084 0.000 1.106 59 L HN 0.610 nan 8.230 nan 0.000 0.467 60 H N 2.396 121.472 119.070 0.010 0.000 2.983 60 H HA 0.081 4.636 4.556 -0.002 0.000 0.222 60 H C -0.286 175.058 175.328 0.026 0.000 1.828 60 H CA -0.439 55.624 56.048 0.025 0.000 1.309 60 H CB -0.024 29.767 29.762 0.048 0.000 1.644 60 H HN 0.496 nan 8.280 nan 0.000 0.561 61 Q N -0.369 119.505 119.800 0.123 0.000 2.372 61 Q HA 0.252 4.590 4.340 -0.002 0.000 0.273 61 Q C -0.185 175.846 176.000 0.052 0.000 1.078 61 Q CA -0.890 54.959 55.803 0.076 0.000 0.806 61 Q CB 1.806 30.578 28.738 0.058 0.000 1.332 61 Q HN 0.292 nan 8.270 nan 0.000 0.435 62 E N 1.449 121.674 120.200 0.042 0.000 2.208 62 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 62 E C 0.321 176.938 176.600 0.029 0.000 0.988 62 E CA 1.315 57.733 56.400 0.031 0.000 0.828 62 E CB 0.192 29.907 29.700 0.026 0.000 0.763 62 E HN 0.751 nan 8.360 nan 0.000 0.478 63 D N 0.995 121.414 120.400 0.031 0.000 2.049 63 D HA -0.122 4.517 4.640 -0.002 0.000 0.233 63 D C 0.402 176.717 176.300 0.025 0.000 0.994 63 D CA 0.979 54.996 54.000 0.029 0.000 0.925 63 D CB 0.172 40.993 40.800 0.035 0.000 1.146 63 D HN -0.096 nan 8.370 nan 0.000 0.472 64 N N -0.473 118.239 118.700 0.019 0.000 2.448 64 N HA 0.139 4.878 4.740 -0.002 0.000 0.279 64 N C -1.417 174.089 175.510 -0.006 0.000 1.025 64 N CA -0.481 52.578 53.050 0.015 0.000 0.898 64 N CB 1.511 40.007 38.487 0.015 0.000 1.303 64 N HN 0.175 nan 8.380 nan 0.000 0.495 65 D N 1.946 122.361 120.400 0.026 0.000 2.336 65 D HA -0.009 4.629 4.640 -0.002 0.000 0.228 65 D C -0.210 176.095 176.300 0.010 0.000 1.120 65 D CA -0.117 53.891 54.000 0.013 0.000 0.839 65 D CB -0.555 40.273 40.800 0.046 0.000 0.932 65 D HN 0.368 nan 8.370 nan 0.000 0.509 66 Y N 0.912 121.148 120.300 -0.106 0.000 2.304 66 Y HA 0.511 5.060 4.550 -0.002 0.000 0.328 66 Y C -0.610 175.204 175.900 -0.143 0.000 1.123 66 Y CA -1.078 56.963 58.100 -0.099 0.000 1.218 66 Y CB 0.664 39.084 38.460 -0.066 0.000 1.207 66 Y HN 0.045 nan 8.280 nan 0.000 0.495 67 I N 6.084 125.930 120.570 -1.207 0.000 2.710 67 I HA 0.192 4.361 4.170 -0.002 0.000 0.290 67 I C -1.423 174.071 176.117 -1.038 0.000 1.318 67 I CA -0.756 60.005 61.300 -0.899 0.000 1.045 67 I CB 1.452 39.199 38.000 -0.422 0.000 1.307 67 I HN 0.658 nan 8.210 nan 0.000 0.424 68 N N 6.580 124.877 118.700 -0.672 0.000 2.605 68 N HA 0.440 5.179 4.740 -0.002 0.000 0.282 68 N C -1.083 174.311 175.510 -0.193 0.000 1.206 68 N CA 0.396 53.265 53.050 -0.302 0.000 1.074 68 N CB 0.169 38.627 38.487 -0.050 0.000 1.434 68 N HN 0.661 nan 8.380 nan 0.000 0.506 69 A N 1.526 124.227 122.820 -0.200 0.000 2.574 69 A HA 0.664 4.983 4.320 -0.002 0.000 0.297 69 A C -1.005 176.521 177.584 -0.098 0.000 1.062 69 A CA -0.660 51.297 52.037 -0.133 0.000 0.686 69 A CB 1.212 20.113 19.000 -0.166 0.000 1.285 69 A HN 0.351 nan 8.150 nan 0.000 0.403 70 S N 0.401 116.066 115.700 -0.058 0.000 2.526 70 S HA 0.619 5.088 4.470 -0.002 0.000 0.293 70 S C -1.027 173.574 174.600 0.000 0.000 1.092 70 S CA -0.516 57.670 58.200 -0.024 0.000 0.980 70 S CB 1.578 64.773 63.200 -0.009 0.000 1.048 70 S HN 1.098 nan 8.310 nan 0.000 0.483 71 L N 3.272 124.500 121.223 0.008 0.000 2.260 71 L HA 0.563 4.902 4.340 -0.002 0.000 0.289 71 L C -1.402 175.431 176.870 -0.061 0.000 1.057 71 L CA -0.250 54.580 54.840 -0.018 0.000 0.811 71 L CB -0.054 41.988 42.059 -0.028 0.000 1.184 71 L HN 0.513 nan 8.230 nan 0.000 0.429 72 I N 5.771 126.288 120.570 -0.087 0.000 2.306 72 I HA 0.299 4.468 4.170 -0.002 0.000 0.288 72 I C 0.128 176.005 176.117 -0.399 0.000 1.036 72 I CA -0.002 61.136 61.300 -0.269 0.000 1.221 72 I CB 0.611 38.638 38.000 0.044 0.000 1.385 72 I HN 0.473 nan 8.210 nan 0.000 0.472 73 K N 6.787 126.654 120.400 -0.887 0.000 2.281 73 K HA 0.453 4.772 4.320 -0.002 0.000 0.272 73 K C -0.698 175.683 176.600 -0.365 0.000 1.048 73 K CA -0.617 55.367 56.287 -0.504 0.000 0.898 73 K CB 0.913 33.193 32.500 -0.366 0.000 1.128 73 K HN 0.350 nan 8.250 nan 0.000 0.460 74 M N 3.387 122.896 119.600 -0.151 0.000 2.365 74 M HA 0.079 4.558 4.480 -0.002 0.000 0.350 74 M C 1.160 177.448 176.300 -0.020 0.000 1.274 74 M CA 0.012 55.297 55.300 -0.023 0.000 1.252 74 M CB 0.320 32.953 32.600 0.056 0.000 1.297 74 M HN 0.631 nan 8.290 nan 0.000 0.438 75 E N 2.606 122.812 120.200 0.010 0.000 2.048 75 E HA -0.260 4.089 4.350 -0.002 0.000 0.202 75 E C 1.497 178.102 176.600 0.009 0.000 1.021 75 E CA 2.154 58.562 56.400 0.013 0.000 0.825 75 E CB 0.243 29.971 29.700 0.047 0.000 0.756 75 E HN 0.761 nan 8.360 nan 0.000 0.454 76 E N -0.431 119.784 120.200 0.024 0.000 2.051 76 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 76 E C 1.895 178.498 176.600 0.005 0.000 0.991 76 E CA 1.015 57.425 56.400 0.017 0.000 0.799 76 E CB -0.197 29.520 29.700 0.028 0.000 0.748 76 E HN 0.346 nan 8.360 nan 0.000 0.449 77 A N 0.196 123.021 122.820 0.009 0.000 2.121 77 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 77 A C 1.013 178.578 177.584 -0.030 0.000 1.154 77 A CA 1.128 53.164 52.037 -0.001 0.000 0.679 77 A CB -0.169 18.843 19.000 0.020 0.000 0.795 77 A HN 0.415 nan 8.150 nan 0.000 0.458 78 Q N -2.190 117.585 119.800 -0.041 0.000 2.478 78 Q HA -0.173 4.166 4.340 -0.002 0.000 0.286 78 Q C -0.038 175.897 176.000 -0.109 0.000 1.299 78 Q CA 1.526 57.290 55.803 -0.064 0.000 0.826 78 Q CB -1.607 27.100 28.738 -0.052 0.000 1.199 78 Q HN 0.830 nan 8.270 nan 0.000 0.451 79 R N -0.607 119.805 120.500 -0.147 0.000 2.651 79 R HA 0.798 5.137 4.340 -0.002 0.000 0.278 79 R C -1.252 174.807 176.300 -0.402 0.000 1.010 79 R CA -0.293 55.633 56.100 -0.289 0.000 0.896 79 R CB 1.693 31.812 30.300 -0.301 0.000 1.211 79 R HN 0.107 nan 8.270 nan 0.000 0.456 80 S N 1.949 117.328 115.700 -0.535 0.000 2.542 80 S HA 0.670 5.139 4.470 -0.002 0.000 0.293 80 S C -1.791 172.455 174.600 -0.590 0.000 1.089 80 S CA -0.525 57.409 58.200 -0.443 0.000 0.961 80 S CB 1.149 64.206 63.200 -0.238 0.000 1.062 80 S HN 0.447 nan 8.310 nan 0.000 0.483 81 Y N 0.235 120.495 120.300 -0.067 0.000 2.534 81 Y HA 0.582 5.131 4.550 -0.002 0.000 0.345 81 Y C -0.498 175.374 175.900 -0.046 0.000 1.031 81 Y CA -0.990 57.093 58.100 -0.028 0.000 1.022 81 Y CB 0.959 39.433 38.460 0.023 0.000 1.292 81 Y HN 0.438 nan 8.280 nan 0.000 0.459 82 I N 3.819 124.460 120.570 0.117 0.000 2.330 82 I HA 0.280 4.449 4.170 -0.002 0.000 0.289 82 I C -1.173 174.969 176.117 0.042 0.000 1.001 82 I CA -0.639 60.678 61.300 0.029 0.000 1.193 82 I CB 1.057 39.025 38.000 -0.053 0.000 1.345 82 I HN 0.330 nan 8.210 nan 0.000 0.461 83 L N 6.170 127.414 121.223 0.035 0.000 2.289 83 L HA 0.564 4.903 4.340 -0.002 0.000 0.285 83 L C 0.194 177.068 176.870 0.006 0.000 1.049 83 L CA 0.313 55.172 54.840 0.031 0.000 0.804 83 L CB 1.672 43.749 42.059 0.030 0.000 1.195 83 L HN 0.532 nan 8.230 nan 0.000 0.428 84 T N 1.752 116.325 114.554 0.032 0.000 2.841 84 T HA 0.499 4.848 4.350 -0.002 0.000 0.296 84 T C -1.097 173.628 174.700 0.041 0.000 1.166 84 T CA -0.686 61.420 62.100 0.011 0.000 1.007 84 T CB 1.321 70.182 68.868 -0.011 0.000 1.253 84 T HN 0.628 nan 8.240 nan 0.000 0.511 85 Q N 0.964 120.759 119.800 -0.008 0.000 2.312 85 Q HA 0.613 4.952 4.340 -0.002 0.000 0.236 85 Q C 0.583 176.496 176.000 -0.146 0.000 0.965 85 Q CA -0.957 54.836 55.803 -0.015 0.000 0.894 85 Q CB 0.309 29.030 28.738 -0.028 0.000 1.225 85 Q HN 0.743 nan 8.270 nan 0.000 0.478 86 G N 2.505 111.221 108.800 -0.139 0.000 2.272 86 G HA2 0.202 4.161 3.960 -0.002 0.000 0.247 86 G HA3 0.202 4.161 3.960 -0.002 0.000 0.247 86 G C -2.098 172.555 174.900 -0.411 0.000 1.272 86 G CA -0.822 44.045 45.100 -0.388 0.000 0.921 86 G HN 0.562 nan 8.290 nan 0.000 0.495 87 P HA 0.037 nan 4.420 nan 0.000 0.269 87 P C 0.019 177.172 177.300 -0.246 0.000 1.211 87 P CA 0.042 62.874 63.100 -0.447 0.000 0.781 87 P CB 1.094 32.367 31.700 -0.711 0.000 0.877 88 L N 3.017 124.144 121.223 -0.161 0.000 2.358 88 L HA 0.310 4.649 4.340 -0.002 0.000 0.268 88 L C -1.152 175.678 176.870 -0.066 0.000 1.032 88 L CA -2.247 52.532 54.840 -0.102 0.000 0.805 88 L CB 0.833 42.845 42.059 -0.079 0.000 1.253 88 L HN 0.184 nan 8.230 nan 0.000 0.452 89 P HA -0.182 nan 4.420 nan 0.000 0.217 89 P C 0.530 177.822 177.300 -0.013 0.000 1.151 89 P CA 1.372 64.463 63.100 -0.016 0.000 0.849 89 P CB 0.006 31.696 31.700 -0.017 0.000 0.787 90 N N -2.243 116.438 118.700 -0.032 0.000 2.280 90 N HA 0.008 4.747 4.740 -0.002 0.000 0.192 90 N C 0.659 176.079 175.510 -0.151 0.000 1.109 90 N CA 0.864 53.883 53.050 -0.053 0.000 0.855 90 N CB -0.673 37.804 38.487 -0.017 0.000 0.974 90 N HN 0.183 nan 8.380 nan 0.000 0.482 91 T N -3.965 110.510 114.554 -0.132 0.000 3.085 91 T HA 0.222 4.571 4.350 -0.002 0.000 0.264 91 T C 1.561 176.149 174.700 -0.187 0.000 1.019 91 T CA -0.279 61.712 62.100 -0.181 0.000 0.910 91 T CB -0.817 68.071 68.868 0.033 0.000 1.059 91 T HN 0.096 nan 8.240 nan 0.000 0.542 92 C N 1.671 120.881 119.300 -0.149 0.000 2.425 92 C HA 0.127 4.586 4.460 -0.002 0.000 0.277 92 C C 3.066 177.842 174.990 -0.356 0.000 1.280 92 C CA 0.974 59.903 59.018 -0.148 0.000 1.744 92 C CB -1.354 26.466 27.740 0.133 0.000 1.989 92 C HN 0.774 nan 8.230 nan 0.000 0.491 93 G N -0.785 107.824 108.800 -0.318 0.000 2.408 93 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 93 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 93 G C 1.133 175.964 174.900 -0.116 0.000 1.150 93 G CA 0.752 45.676 45.100 -0.293 0.000 0.776 93 G HN 0.738 nan 8.290 nan 0.000 0.542 94 H N -1.291 117.734 119.070 -0.075 0.000 2.357 94 H HA 0.001 4.556 4.556 -0.002 0.000 0.301 94 H C 2.203 177.443 175.328 -0.146 0.000 1.082 94 H CA 0.945 56.942 56.048 -0.084 0.000 1.342 94 H CB -0.124 29.591 29.762 -0.079 0.000 1.389 94 H HN 0.350 nan 8.280 nan 0.000 0.511 95 F N 0.500 120.305 119.950 -0.242 0.000 2.095 95 F HA -0.270 4.255 4.527 -0.002 0.000 0.298 95 F C 1.483 176.980 175.800 -0.505 0.000 1.104 95 F CA 1.522 59.240 58.000 -0.471 0.000 1.232 95 F CB -0.370 38.194 39.000 -0.727 0.000 0.987 95 F HN 0.123 nan 8.300 nan 0.000 0.475 96 W N 0.675 121.911 121.300 -0.107 0.000 2.519 96 W HA -0.014 4.645 4.660 -0.002 0.000 0.266 96 W C 2.460 178.937 176.519 -0.070 0.000 1.253 96 W CA 0.908 58.186 57.345 -0.112 0.000 1.274 96 W CB -0.395 28.982 29.460 -0.137 0.000 1.114 96 W HN 0.136 nan 8.180 nan 0.000 0.596 97 E N 0.752 120.998 120.200 0.078 0.000 2.072 97 E HA -0.257 4.092 4.350 -0.002 0.000 0.191 97 E C 2.140 178.748 176.600 0.014 0.000 0.985 97 E CA 1.370 57.820 56.400 0.083 0.000 0.801 97 E CB -0.277 29.455 29.700 0.054 0.000 0.750 97 E HN 0.291 nan 8.360 nan 0.000 0.452 98 M N 0.311 119.827 119.600 -0.141 0.000 2.086 98 M HA -0.149 4.330 4.480 -0.002 0.000 0.261 98 M C 2.090 178.261 176.300 -0.215 0.000 1.067 98 M CA 1.260 56.420 55.300 -0.233 0.000 1.116 98 M CB 0.040 32.432 32.600 -0.346 0.000 1.348 98 M HN 0.055 nan 8.290 nan 0.000 0.407 99 V N 0.165 119.922 119.914 -0.261 0.000 2.392 99 V HA -0.315 3.804 4.120 -0.002 0.000 0.249 99 V C 2.107 178.222 176.094 0.035 0.000 1.059 99 V CA 2.165 64.377 62.300 -0.147 0.000 1.051 99 V CB -0.982 30.802 31.823 -0.065 0.000 0.658 99 V HN 0.770 nan 8.190 nan 0.000 0.455 100 W N 1.149 122.438 121.300 -0.018 0.000 2.408 100 W HA -0.121 4.538 4.660 -0.002 0.000 0.311 100 W C 2.290 178.783 176.519 -0.043 0.000 1.190 100 W CA 1.784 59.136 57.345 0.011 0.000 1.321 100 W CB -0.185 29.301 29.460 0.043 0.000 1.143 100 W HN 0.350 nan 8.180 nan 0.000 0.501 101 E N -0.078 120.154 120.200 0.054 0.000 2.153 101 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 101 E C 1.932 178.420 176.600 -0.187 0.000 0.988 101 E CA 0.991 57.313 56.400 -0.130 0.000 0.811 101 E CB -0.219 29.215 29.700 -0.442 0.000 0.746 101 E HN 0.206 nan 8.360 nan 0.000 0.466 102 Q N 0.293 119.988 119.800 -0.175 0.000 2.403 102 Q HA 0.040 4.379 4.340 -0.002 0.000 0.203 102 Q C -0.020 175.904 176.000 -0.127 0.000 0.932 102 Q CA 0.257 55.979 55.803 -0.135 0.000 0.945 102 Q CB 0.315 28.971 28.738 -0.137 0.000 1.045 102 Q HN 0.214 nan 8.270 nan 0.000 0.511 103 K N 0.320 120.609 120.400 -0.184 0.000 3.117 103 K HA -0.108 4.210 4.320 -0.002 0.000 0.269 103 K C -0.477 176.064 176.600 -0.098 0.000 1.098 103 K CA 0.309 56.483 56.287 -0.189 0.000 0.785 103 K CB -1.904 30.509 32.500 -0.144 0.000 1.242 103 K HN 0.066 nan 8.250 nan 0.000 0.491 104 S N 0.026 115.672 115.700 -0.089 0.000 2.579 104 S HA 0.193 4.661 4.470 -0.002 0.000 0.275 104 S C 1.276 175.849 174.600 -0.045 0.000 1.345 104 S CA -0.363 57.806 58.200 -0.052 0.000 1.031 104 S CB 1.639 64.803 63.200 -0.061 0.000 0.892 104 S HN 0.450 nan 8.310 nan 0.000 0.529 105 R N 1.399 121.852 120.500 -0.078 0.000 2.191 105 R HA 0.291 4.630 4.340 -0.002 0.000 0.196 105 R C 0.620 176.913 176.300 -0.011 0.000 0.991 105 R CA 0.742 56.741 56.100 -0.167 0.000 1.075 105 R CB -0.139 29.812 30.300 -0.581 0.000 1.040 105 R HN 0.666 nan 8.270 nan 0.000 0.526 106 G N -0.236 108.591 108.800 0.045 0.000 2.524 106 G HA2 0.576 4.535 3.960 -0.002 0.000 0.310 106 G HA3 0.576 4.535 3.960 -0.002 0.000 0.310 106 G C -1.695 173.310 174.900 0.175 0.000 1.279 106 G CA -0.493 44.710 45.100 0.171 0.000 0.974 106 G HN 0.012 nan 8.290 nan 0.000 0.484 107 V N 1.266 121.342 119.914 0.271 0.000 2.487 107 V HA 0.472 4.591 4.120 -0.002 0.000 0.298 107 V C -0.391 175.823 176.094 0.201 0.000 1.028 107 V CA -0.656 61.812 62.300 0.280 0.000 0.860 107 V CB 1.680 33.811 31.823 0.513 0.000 0.991 107 V HN 0.543 nan 8.190 nan 0.000 0.427 108 V N 6.296 126.237 119.914 0.045 0.000 2.357 108 V HA 0.498 4.616 4.120 -0.002 0.000 0.284 108 V C -0.113 175.830 176.094 -0.252 0.000 1.018 108 V CA -0.358 61.873 62.300 -0.116 0.000 0.841 108 V CB 1.552 33.105 31.823 -0.450 0.000 0.991 108 V HN 0.906 nan 8.190 nan 0.000 0.437 109 M N 5.886 125.322 119.600 -0.274 0.000 2.227 109 M HA 0.531 5.010 4.480 -0.002 0.000 0.335 109 M C -0.597 175.572 176.300 -0.218 0.000 1.053 109 M CA -0.409 54.588 55.300 -0.505 0.000 0.973 109 M CB 1.241 33.533 32.600 -0.513 0.000 1.623 109 M HN 0.570 nan 8.290 nan 0.000 0.434 110 L N 4.619 125.683 121.223 -0.265 0.000 2.965 110 L HA 0.341 4.680 4.340 -0.002 0.000 0.254 110 L C -0.422 176.411 176.870 -0.061 0.000 1.220 110 L CA -0.473 54.294 54.840 -0.122 0.000 1.023 110 L CB -0.747 41.161 42.059 -0.253 0.000 1.355 110 L HN 0.734 nan 8.230 nan 0.000 0.545 111 N N -0.647 118.075 118.700 0.035 0.000 2.972 111 N HA 0.441 5.180 4.740 -0.002 0.000 0.262 111 N C -0.807 174.873 175.510 0.283 0.000 1.478 111 N CA -0.955 52.157 53.050 0.103 0.000 0.841 111 N CB 1.209 39.709 38.487 0.022 0.000 1.512 111 N HN -0.138 nan 8.380 nan 0.000 0.548 112 R N -0.567 120.077 120.500 0.241 0.000 2.668 112 R HA 0.524 4.862 4.340 -0.002 0.000 0.279 112 R C 0.842 177.278 176.300 0.227 0.000 0.976 112 R CA -0.977 55.300 56.100 0.295 0.000 0.978 112 R CB 1.762 32.174 30.300 0.187 0.000 1.133 112 R HN 0.326 nan 8.270 nan 0.000 0.484 113 V N 1.421 121.481 119.914 0.245 0.000 2.392 113 V HA -0.185 3.934 4.120 -0.002 0.000 0.249 113 V C 0.978 177.129 176.094 0.096 0.000 1.059 113 V CA 1.672 64.069 62.300 0.162 0.000 1.051 113 V CB -0.278 31.605 31.823 0.101 0.000 0.658 113 V HN 0.644 nan 8.190 nan 0.000 0.455 114 M N -0.157 119.494 119.600 0.086 0.000 2.259 114 M HA 0.496 4.975 4.480 -0.002 0.000 0.304 114 M C -1.149 175.181 176.300 0.050 0.000 1.019 114 M CA -0.185 55.147 55.300 0.053 0.000 0.922 114 M CB 2.056 34.678 32.600 0.036 0.000 1.600 114 M HN 0.094 nan 8.290 nan 0.000 0.433 115 E N 3.172 123.390 120.200 0.030 0.000 2.314 115 E HA 0.362 4.711 4.350 -0.002 0.000 0.272 115 E C -1.024 175.565 176.600 -0.019 0.000 0.884 115 E CA -0.782 55.621 56.400 0.005 0.000 0.753 115 E CB 1.980 31.675 29.700 -0.008 0.000 1.213 115 E HN 0.727 nan 8.360 nan 0.000 0.432 116 K N 0.898 121.279 120.400 -0.032 0.000 3.035 116 K HA -0.294 4.024 4.320 -0.002 0.000 0.262 116 K C 0.622 177.235 176.600 0.020 0.000 1.024 116 K CA 0.651 56.928 56.287 -0.017 0.000 0.748 116 K CB -1.526 30.919 32.500 -0.092 0.000 1.247 116 K HN 1.061 nan 8.250 nan 0.000 0.482 117 G N -0.731 108.084 108.800 0.024 0.000 2.184 117 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.264 117 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.264 117 G C -0.020 174.893 174.900 0.022 0.000 0.975 117 G CA 0.559 45.675 45.100 0.027 0.000 0.642 117 G HN 0.859 nan 8.290 nan 0.000 0.536 118 S N -0.781 114.930 115.700 0.020 0.000 2.595 118 S HA 0.773 5.242 4.470 -0.002 0.000 0.281 118 S C -0.245 174.367 174.600 0.021 0.000 1.117 118 S CA -1.179 57.033 58.200 0.020 0.000 0.873 118 S CB 2.069 65.284 63.200 0.024 0.000 1.108 118 S HN 0.614 nan 8.310 nan 0.000 0.477 119 L N 2.042 123.275 121.223 0.016 0.000 2.418 119 L HA 0.304 4.643 4.340 -0.002 0.000 0.274 119 L C 0.904 177.786 176.870 0.021 0.000 1.135 119 L CA -0.239 54.610 54.840 0.016 0.000 0.870 119 L CB 0.144 42.203 42.059 0.001 0.000 1.154 119 L HN 0.692 nan 8.230 nan 0.000 0.462 120 K N 1.958 122.381 120.400 0.038 0.000 2.374 120 K HA 0.249 4.568 4.320 -0.002 0.000 0.202 120 K C -0.398 176.230 176.600 0.047 0.000 1.040 120 K CA 0.138 56.455 56.287 0.050 0.000 1.085 120 K CB 0.586 33.125 32.500 0.065 0.000 0.873 120 K HN 0.676 nan 8.250 nan 0.000 0.539 121 C N -0.332 118.993 119.300 0.043 0.000 3.268 121 C HA 0.610 5.069 4.460 -0.002 0.000 0.374 121 C C -1.036 173.986 174.990 0.053 0.000 1.126 121 C CA -0.940 58.105 59.018 0.044 0.000 1.162 121 C CB 0.614 28.444 27.740 0.151 0.000 1.503 121 C HN 0.417 nan 8.230 nan 0.000 0.538 122 A N 2.970 125.809 122.820 0.031 0.000 2.351 122 A HA 0.583 4.902 4.320 -0.002 0.000 0.257 122 A C 0.034 177.666 177.584 0.080 0.000 1.087 122 A CA 0.045 52.102 52.037 0.034 0.000 0.798 122 A CB 0.374 19.381 19.000 0.013 0.000 1.033 122 A HN 1.081 nan 8.150 nan 0.000 0.488 123 Q N 1.258 121.020 119.800 -0.065 0.000 2.513 123 Q HA 0.218 4.557 4.340 -0.002 0.000 0.227 123 Q C -0.161 175.737 176.000 -0.169 0.000 1.257 123 Q CA 0.396 56.006 55.803 -0.322 0.000 0.915 123 Q CB -0.574 27.939 28.738 -0.375 0.000 1.507 123 Q HN 0.714 nan 8.270 nan 0.000 0.543 124 Y N 1.437 121.731 120.300 -0.010 0.000 2.490 124 Y HA 0.294 4.843 4.550 -0.002 0.000 0.281 124 Y C -0.442 175.787 175.900 0.548 0.000 1.174 124 Y CA -1.084 57.170 58.100 0.256 0.000 1.295 124 Y CB -0.295 38.210 38.460 0.075 0.000 1.062 124 Y HN 0.421 nan 8.280 nan 0.000 0.522 125 W N 0.830 122.051 121.300 -0.133 0.000 2.864 125 W HA 0.765 5.424 4.660 -0.002 0.000 0.343 125 W C -3.110 173.341 176.519 -0.114 0.000 1.109 125 W CA -3.232 54.051 57.345 -0.102 0.000 1.192 125 W CB 0.827 30.084 29.460 -0.339 0.000 1.426 125 W HN -0.330 nan 8.180 nan 0.000 0.529 126 P HA 0.065 nan 4.420 nan 0.000 0.276 126 P C -0.333 176.899 177.300 -0.112 0.000 1.230 126 P CA 0.368 63.383 63.100 -0.143 0.000 0.776 126 P CB 1.836 33.490 31.700 -0.078 0.000 0.888 127 Q N 1.207 120.899 119.800 -0.180 0.000 2.408 127 Q HA 0.088 4.427 4.340 -0.002 0.000 0.205 127 Q C 0.174 176.161 176.000 -0.021 0.000 0.919 127 Q CA 0.786 56.535 55.803 -0.090 0.000 0.932 127 Q CB 0.314 28.960 28.738 -0.154 0.000 1.058 127 Q HN 0.473 nan 8.270 nan 0.000 0.517 128 K N -0.284 120.092 120.400 -0.040 0.000 2.482 128 K HA 0.173 4.492 4.320 -0.002 0.000 0.251 128 K C -0.363 176.221 176.600 -0.025 0.000 0.936 128 K CA -0.347 55.925 56.287 -0.025 0.000 0.791 128 K CB 1.807 34.284 32.500 -0.038 0.000 1.213 128 K HN -0.145 nan 8.250 nan 0.000 0.428 129 E N 1.560 121.753 120.200 -0.012 0.000 2.114 129 E HA -0.278 4.071 4.350 -0.002 0.000 0.199 129 E C 1.456 178.039 176.600 -0.029 0.000 1.008 129 E CA 1.836 58.227 56.400 -0.015 0.000 0.810 129 E CB 0.161 29.856 29.700 -0.008 0.000 0.739 129 E HN 0.598 nan 8.360 nan 0.000 0.456 130 E N 0.401 120.582 120.200 -0.031 0.000 2.482 130 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 130 E C 0.078 176.648 176.600 -0.050 0.000 1.047 130 E CA 0.606 56.984 56.400 -0.037 0.000 0.869 130 E CB 0.195 29.876 29.700 -0.032 0.000 0.836 130 E HN -0.006 nan 8.360 nan 0.000 0.520 131 K N 3.036 123.401 120.400 -0.059 0.000 2.459 131 K HA 0.118 4.437 4.320 -0.002 0.000 0.218 131 K C 0.280 176.822 176.600 -0.097 0.000 1.067 131 K CA -0.198 56.042 56.287 -0.078 0.000 1.045 131 K CB 0.788 33.238 32.500 -0.083 0.000 1.623 131 K HN 0.283 nan 8.250 nan 0.000 0.509 132 E N 2.237 122.377 120.200 -0.100 0.000 2.371 132 E HA 0.190 4.539 4.350 -0.002 0.000 0.257 132 E C -0.425 176.067 176.600 -0.180 0.000 1.134 132 E CA -0.188 56.137 56.400 -0.124 0.000 0.919 132 E CB 0.980 30.614 29.700 -0.110 0.000 1.025 132 E HN 0.187 nan 8.360 nan 0.000 0.438 133 M N 1.408 120.861 119.600 -0.244 0.000 2.436 133 M HA 0.482 4.961 4.480 -0.002 0.000 0.331 133 M C -0.376 175.616 176.300 -0.513 0.000 1.135 133 M CA -0.690 54.366 55.300 -0.406 0.000 0.987 133 M CB 1.709 34.001 32.600 -0.512 0.000 1.687 133 M HN 0.398 nan 8.290 nan 0.000 0.445 134 I N 2.308 122.543 120.570 -0.558 0.000 2.466 134 I HA 0.350 4.519 4.170 -0.002 0.000 0.289 134 I C -1.383 174.424 176.117 -0.517 0.000 1.026 134 I CA -0.475 60.564 61.300 -0.435 0.000 1.078 134 I CB 1.644 39.513 38.000 -0.219 0.000 1.249 134 I HN 0.542 nan 8.210 nan 0.000 0.429 135 F N 5.119 125.052 119.950 -0.029 0.000 2.303 135 F HA 0.313 4.839 4.527 -0.002 0.000 0.368 135 F C 1.470 177.263 175.800 -0.012 0.000 1.105 135 F CA -0.485 57.514 58.000 -0.001 0.000 1.153 135 F CB 0.442 39.473 39.000 0.051 0.000 1.362 135 F HN 0.505 nan 8.300 nan 0.000 0.511 136 E N 1.123 121.373 120.200 0.084 0.000 2.110 136 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 136 E C 1.627 178.268 176.600 0.067 0.000 0.988 136 E CA 1.571 58.000 56.400 0.048 0.000 0.804 136 E CB 0.006 29.714 29.700 0.014 0.000 0.745 136 E HN 0.666 nan 8.360 nan 0.000 0.458 137 D N 0.242 120.695 120.400 0.089 0.000 2.144 137 D HA -0.141 4.498 4.640 -0.002 0.000 0.199 137 D C 1.756 178.114 176.300 0.097 0.000 0.984 137 D CA 1.782 55.832 54.000 0.083 0.000 0.834 137 D CB -0.588 40.255 40.800 0.071 0.000 0.955 137 D HN 0.230 nan 8.370 nan 0.000 0.465 138 T N -3.988 110.635 114.554 0.116 0.000 3.085 138 T HA 0.145 4.494 4.350 -0.002 0.000 0.264 138 T C 0.450 175.182 174.700 0.054 0.000 1.019 138 T CA -0.095 62.063 62.100 0.096 0.000 0.910 138 T CB -0.644 68.289 68.868 0.108 0.000 1.059 138 T HN 0.079 nan 8.240 nan 0.000 0.542 139 N N 0.759 119.493 118.700 0.057 0.000 2.688 139 N HA -0.136 4.602 4.740 -0.002 0.000 0.258 139 N C -1.029 174.465 175.510 -0.026 0.000 1.016 139 N CA 0.375 53.429 53.050 0.008 0.000 0.747 139 N CB -1.750 36.723 38.487 -0.024 0.000 0.895 139 N HN 0.705 nan 8.380 nan 0.000 0.543 140 L N -0.213 121.047 121.223 0.061 0.000 2.354 140 L HA 0.515 4.854 4.340 -0.002 0.000 0.269 140 L C 0.255 177.172 176.870 0.078 0.000 1.005 140 L CA -0.881 53.990 54.840 0.052 0.000 0.819 140 L CB 2.039 44.191 42.059 0.155 0.000 1.311 140 L HN 0.098 nan 8.230 nan 0.000 0.423 141 K N 2.526 122.916 120.400 -0.018 0.000 2.345 141 K HA 0.643 4.962 4.320 -0.002 0.000 0.255 141 K C -1.870 174.678 176.600 -0.088 0.000 0.934 141 K CA -0.673 55.568 56.287 -0.075 0.000 0.801 141 K CB 2.048 34.495 32.500 -0.089 0.000 1.137 141 K HN 0.365 nan 8.250 nan 0.000 0.424 142 L N 2.873 124.010 121.223 -0.143 0.000 2.381 142 L HA 0.521 4.859 4.340 -0.002 0.000 0.274 142 L C -1.408 175.372 176.870 -0.149 0.000 0.988 142 L CA 0.097 54.824 54.840 -0.189 0.000 0.824 142 L CB 2.256 44.150 42.059 -0.275 0.000 1.263 142 L HN 0.652 nan 8.230 nan 0.000 0.410 143 T N 5.266 119.754 114.554 -0.111 0.000 2.879 143 T HA 0.421 4.770 4.350 -0.002 0.000 0.290 143 T C -0.920 173.757 174.700 -0.038 0.000 0.993 143 T CA -0.387 61.672 62.100 -0.070 0.000 0.975 143 T CB 1.406 70.243 68.868 -0.052 0.000 0.981 143 T HN 0.523 nan 8.240 nan 0.000 0.439 144 L N 5.021 126.236 121.223 -0.014 0.000 2.418 144 L HA 0.301 4.640 4.340 -0.002 0.000 0.274 144 L C 0.578 177.454 176.870 0.009 0.000 1.135 144 L CA 0.191 55.045 54.840 0.023 0.000 0.870 144 L CB -0.187 41.904 42.059 0.053 0.000 1.154 144 L HN 0.618 nan 8.230 nan 0.000 0.462 145 I N 2.470 123.047 120.570 0.011 0.000 2.927 145 I HA 0.167 4.336 4.170 -0.002 0.000 0.268 145 I C 0.728 176.852 176.117 0.011 0.000 1.153 145 I CA 0.976 62.280 61.300 0.008 0.000 1.459 145 I CB -0.675 37.330 38.000 0.008 0.000 1.149 145 I HN 0.799 nan 8.210 nan 0.000 0.443 146 S N 0.031 115.740 115.700 0.015 0.000 2.578 146 S HA 0.534 5.003 4.470 -0.002 0.000 0.272 146 S C -1.029 173.582 174.600 0.019 0.000 1.145 146 S CA -0.814 57.395 58.200 0.015 0.000 0.835 146 S CB 2.898 66.104 63.200 0.009 0.000 1.104 146 S HN 0.193 nan 8.310 nan 0.000 0.458 147 E N 0.161 120.372 120.200 0.018 0.000 2.331 147 E HA 0.476 4.825 4.350 -0.002 0.000 0.275 147 E C -2.199 174.402 176.600 0.002 0.000 0.895 147 E CA -0.511 55.901 56.400 0.021 0.000 0.753 147 E CB 1.898 31.628 29.700 0.050 0.000 1.216 147 E HN 0.604 nan 8.360 nan 0.000 0.434 148 D N 5.100 125.491 120.400 -0.014 0.000 2.375 148 D HA 0.277 4.916 4.640 -0.002 0.000 0.259 148 D C -0.760 175.488 176.300 -0.088 0.000 1.235 148 D CA -0.360 53.617 54.000 -0.037 0.000 0.924 148 D CB 0.546 41.332 40.800 -0.023 0.000 1.143 148 D HN 0.470 nan 8.370 nan 0.000 0.529 149 I N 3.527 124.044 120.570 -0.087 0.000 2.416 149 I HA 0.147 4.316 4.170 -0.002 0.000 0.288 149 I C 0.882 176.882 176.117 -0.195 0.000 1.051 149 I CA -0.106 61.114 61.300 -0.135 0.000 1.375 149 I CB 0.648 38.600 38.000 -0.080 0.000 1.407 149 I HN -0.043 nan 8.210 nan 0.000 0.516 150 K N 3.494 123.692 120.400 -0.338 0.000 2.346 150 K HA 0.379 4.697 4.320 -0.002 0.000 0.238 150 K C 0.971 177.416 176.600 -0.259 0.000 1.039 150 K CA -0.550 55.526 56.287 -0.351 0.000 0.861 150 K CB 1.637 33.725 32.500 -0.685 0.000 1.278 150 K HN 0.596 nan 8.250 nan 0.000 0.460 151 S N 0.045 115.693 115.700 -0.087 0.000 2.359 151 S HA -0.224 4.245 4.470 -0.002 0.000 0.224 151 S C 1.905 176.528 174.600 0.039 0.000 1.035 151 S CA 1.780 59.989 58.200 0.016 0.000 1.018 151 S CB -0.651 62.610 63.200 0.101 0.000 0.876 151 S HN 0.688 nan 8.310 nan 0.000 0.448 152 Y N 0.933 121.140 120.300 -0.157 0.000 2.481 152 Y HA 0.534 5.083 4.550 -0.002 0.000 0.258 152 Y C 0.536 176.290 175.900 -0.242 0.000 1.103 152 Y CA -1.838 56.151 58.100 -0.185 0.000 1.287 152 Y CB -0.700 37.739 38.460 -0.035 0.000 1.108 152 Y HN 0.514 nan 8.280 nan 0.000 0.529 153 Y N -1.998 117.977 120.300 -0.541 0.000 2.670 153 Y HA 0.811 5.360 4.550 -0.002 0.000 0.334 153 Y C -1.277 174.476 175.900 -0.246 0.000 1.185 153 Y CA -1.969 55.883 58.100 -0.413 0.000 1.053 153 Y CB 1.191 39.507 38.460 -0.242 0.000 1.298 153 Y HN -0.197 nan 8.280 nan 0.000 0.459 154 T N 1.908 116.480 114.554 0.031 0.000 2.886 154 T HA 0.630 4.979 4.350 -0.002 0.000 0.292 154 T C -1.564 173.237 174.700 0.168 0.000 1.012 154 T CA -0.668 61.423 62.100 -0.015 0.000 0.982 154 T CB 1.724 70.563 68.868 -0.049 0.000 1.018 154 T HN 0.618 nan 8.240 nan 0.000 0.451 155 V N 4.076 124.033 119.914 0.071 0.000 2.448 155 V HA 0.574 4.693 4.120 -0.002 0.000 0.295 155 V C -0.108 175.919 176.094 -0.111 0.000 1.025 155 V CA -0.888 61.350 62.300 -0.103 0.000 0.859 155 V CB 1.660 33.415 31.823 -0.115 0.000 0.988 155 V HN 0.712 nan 8.190 nan 0.000 0.431 156 R N 3.067 123.485 120.500 -0.137 0.000 2.711 156 R HA 0.595 4.934 4.340 -0.002 0.000 0.284 156 R C -0.848 175.415 176.300 -0.063 0.000 0.968 156 R CA -0.775 55.298 56.100 -0.044 0.000 0.924 156 R CB 2.452 32.767 30.300 0.024 0.000 1.162 156 R HN 0.686 nan 8.270 nan 0.000 0.465 157 Q N 2.799 122.583 119.800 -0.026 0.000 2.314 157 Q HA 0.454 4.793 4.340 -0.002 0.000 0.259 157 Q C -1.292 174.712 176.000 0.007 0.000 0.951 157 Q CA -0.410 55.384 55.803 -0.015 0.000 0.909 157 Q CB 1.020 29.753 28.738 -0.008 0.000 1.236 157 Q HN 0.457 nan 8.270 nan 0.000 0.444 158 L N 2.468 123.701 121.223 0.016 0.000 2.354 158 L HA 0.577 4.916 4.340 -0.002 0.000 0.264 158 L C -0.699 176.175 176.870 0.005 0.000 1.008 158 L CA -0.852 53.989 54.840 0.002 0.000 0.819 158 L CB 2.265 44.315 42.059 -0.015 0.000 1.339 158 L HN 0.620 nan 8.230 nan 0.000 0.420 159 E N 2.141 122.331 120.200 -0.016 0.000 2.165 159 E HA 0.471 4.820 4.350 -0.002 0.000 0.266 159 E C -1.735 174.857 176.600 -0.013 0.000 0.889 159 E CA -0.760 55.645 56.400 0.009 0.000 0.756 159 E CB 1.912 31.619 29.700 0.011 0.000 1.131 159 E HN 0.376 nan 8.360 nan 0.000 0.411 160 L N 4.293 125.549 121.223 0.056 0.000 2.287 160 L HA 0.442 4.781 4.340 -0.002 0.000 0.287 160 L C -0.950 176.005 176.870 0.142 0.000 1.022 160 L CA -0.209 54.675 54.840 0.073 0.000 0.814 160 L CB 1.500 43.677 42.059 0.197 0.000 1.217 160 L HN 0.664 nan 8.230 nan 0.000 0.420 161 E N 3.844 124.041 120.200 -0.005 0.000 2.187 161 E HA 0.234 4.583 4.350 -0.002 0.000 0.268 161 E C -1.003 175.407 176.600 -0.317 0.000 0.896 161 E CA -0.708 55.639 56.400 -0.088 0.000 0.766 161 E CB 1.141 30.809 29.700 -0.055 0.000 1.142 161 E HN 0.595 nan 8.360 nan 0.000 0.408 162 N N 5.834 124.178 118.700 -0.593 0.000 2.555 162 N HA 0.074 4.813 4.740 -0.002 0.000 0.244 162 N C 0.889 176.206 175.510 -0.323 0.000 1.114 162 N CA 0.031 52.639 53.050 -0.737 0.000 0.963 162 N CB 0.461 38.246 38.487 -1.171 0.000 1.276 162 N HN 0.696 nan 8.380 nan 0.000 0.510 163 L N 1.796 122.889 121.223 -0.217 0.000 2.263 163 L HA -0.184 4.155 4.340 -0.002 0.000 0.216 163 L C 1.892 178.706 176.870 -0.093 0.000 1.111 163 L CA 1.008 55.776 54.840 -0.121 0.000 0.773 163 L CB -0.403 41.602 42.059 -0.089 0.000 0.906 163 L HN 0.440 nan 8.230 nan 0.000 0.439 164 T N -1.420 113.067 114.554 -0.112 0.000 2.737 164 T HA -0.144 4.204 4.350 -0.002 0.000 0.265 164 T C 1.863 176.539 174.700 -0.040 0.000 1.038 164 T CA 1.990 64.051 62.100 -0.065 0.000 1.144 164 T CB -0.195 68.637 68.868 -0.060 0.000 0.866 164 T HN 0.560 nan 8.240 nan 0.000 0.434 165 T N -1.400 113.125 114.554 -0.048 0.000 3.022 165 T HA 0.190 4.539 4.350 -0.002 0.000 0.250 165 T C 0.869 175.573 174.700 0.007 0.000 1.060 165 T CA 0.044 62.145 62.100 0.003 0.000 1.013 165 T CB -0.017 68.884 68.868 0.054 0.000 0.982 165 T HN 0.380 nan 8.240 nan 0.000 0.508 166 Q N 0.117 119.900 119.800 -0.028 0.000 2.465 166 Q HA -0.168 4.171 4.340 -0.002 0.000 0.248 166 Q C -0.184 175.835 176.000 0.031 0.000 0.819 166 Q CA 0.837 56.633 55.803 -0.012 0.000 1.219 166 Q CB -1.605 27.134 28.738 0.001 0.000 1.472 166 Q HN 0.813 nan 8.270 nan 0.000 0.630 167 E N 1.159 121.400 120.200 0.069 0.000 2.343 167 E HA 0.330 4.678 4.350 -0.002 0.000 0.269 167 E C 0.049 176.800 176.600 0.252 0.000 1.047 167 E CA 0.567 57.087 56.400 0.201 0.000 0.874 167 E CB 0.831 30.750 29.700 0.366 0.000 1.033 167 E HN 0.228 nan 8.360 nan 0.000 0.409 168 T N 1.433 116.151 114.554 0.274 0.000 2.906 168 T HA 0.697 5.046 4.350 -0.002 0.000 0.295 168 T C -0.412 174.452 174.700 0.273 0.000 1.075 168 T CA -0.998 61.264 62.100 0.270 0.000 1.005 168 T CB 1.612 70.560 68.868 0.133 0.000 1.136 168 T HN 0.469 nan 8.240 nan 0.000 0.498 169 R N 0.231 120.894 120.500 0.272 0.000 2.740 169 R HA 0.479 4.818 4.340 -0.002 0.000 0.273 169 R C -1.167 175.204 176.300 0.118 0.000 0.998 169 R CA -0.908 55.284 56.100 0.152 0.000 0.900 169 R CB 2.403 32.753 30.300 0.082 0.000 1.223 169 R HN 0.869 nan 8.270 nan 0.000 0.466 170 E N 3.185 123.429 120.200 0.072 0.000 2.227 170 E HA 0.259 4.608 4.350 -0.002 0.000 0.282 170 E C -0.730 175.906 176.600 0.060 0.000 1.015 170 E CA -0.490 55.945 56.400 0.058 0.000 0.823 170 E CB 0.804 30.529 29.700 0.041 0.000 1.081 170 E HN 0.268 nan 8.360 nan 0.000 0.396 171 I N 5.587 126.207 120.570 0.084 0.000 2.465 171 I HA 0.279 4.448 4.170 -0.002 0.000 0.291 171 I C -0.274 175.909 176.117 0.109 0.000 1.014 171 I CA -0.821 60.558 61.300 0.132 0.000 1.093 171 I CB 1.358 39.511 38.000 0.255 0.000 1.267 171 I HN 0.621 nan 8.210 nan 0.000 0.431 172 L N 5.612 126.897 121.223 0.103 0.000 2.275 172 L HA 0.366 4.705 4.340 -0.002 0.000 0.288 172 L C 0.239 177.133 176.870 0.041 0.000 1.046 172 L CA -0.409 54.429 54.840 -0.002 0.000 0.805 172 L CB 0.861 42.925 42.059 0.009 0.000 1.193 172 L HN 0.516 nan 8.230 nan 0.000 0.426 173 H N 4.418 123.366 119.070 -0.202 0.000 2.597 173 H HA 0.304 4.859 4.556 -0.002 0.000 0.303 173 H C -1.367 173.784 175.328 -0.294 0.000 1.057 173 H CA -0.650 55.314 56.048 -0.139 0.000 1.261 173 H CB 0.712 30.360 29.762 -0.191 0.000 1.397 173 H HN 0.373 nan 8.280 nan 0.000 0.461 174 F N 4.491 124.340 119.950 -0.169 0.000 2.361 174 F HA 0.162 4.688 4.527 -0.002 0.000 0.364 174 F C 0.430 176.255 175.800 0.041 0.000 1.120 174 F CA -0.448 57.539 58.000 -0.022 0.000 1.102 174 F CB 0.622 39.525 39.000 -0.162 0.000 1.183 174 F HN 0.567 nan 8.300 nan 0.000 0.476 175 H N 4.191 123.293 119.070 0.053 0.000 2.685 175 H HA 0.203 4.758 4.556 -0.002 0.000 0.307 175 H C -1.277 174.029 175.328 -0.036 0.000 1.017 175 H CA -0.922 55.058 56.048 -0.114 0.000 1.237 175 H CB 0.707 30.293 29.762 -0.292 0.000 1.409 175 H HN 0.674 nan 8.280 nan 0.000 0.488 176 Y N 4.975 125.108 120.300 -0.278 0.000 2.436 176 Y HA 0.010 4.559 4.550 -0.002 0.000 0.336 176 Y C 1.005 176.773 175.900 -0.220 0.000 1.049 176 Y CA 0.382 58.143 58.100 -0.565 0.000 1.294 176 Y CB 0.939 38.881 38.460 -0.864 0.000 1.179 176 Y HN 0.710 nan 8.280 nan 0.000 0.520 177 T N -1.394 112.850 114.554 -0.516 0.000 3.054 177 T HA 0.015 4.364 4.350 -0.002 0.000 0.255 177 T C 0.856 175.393 174.700 -0.273 0.000 1.035 177 T CA 0.481 62.337 62.100 -0.408 0.000 0.941 177 T CB -0.244 68.348 68.868 -0.460 0.000 1.026 177 T HN 0.668 nan 8.240 nan 0.000 0.533 178 T N -2.249 112.037 114.554 -0.446 0.000 3.215 178 T HA 0.220 4.569 4.350 -0.002 0.000 0.271 178 T C 0.037 174.747 174.700 0.018 0.000 1.012 178 T CA -0.865 61.098 62.100 -0.228 0.000 0.899 178 T CB -0.347 68.363 68.868 -0.264 0.000 1.089 178 T HN 0.464 nan 8.240 nan 0.000 0.552 179 W N 4.917 126.262 121.300 0.076 0.000 2.303 179 W HA 0.279 4.938 4.660 -0.002 0.000 0.318 179 W C -2.316 174.204 176.519 0.001 0.000 1.362 179 W CA -2.298 55.128 57.345 0.135 0.000 1.234 179 W CB 0.831 30.364 29.460 0.123 0.000 1.248 179 W HN 0.151 nan 8.180 nan 0.000 0.546 180 P HA -0.054 nan 4.420 nan 0.000 0.269 180 P C 0.110 177.472 177.300 0.103 0.000 1.215 180 P CA 0.487 63.565 63.100 -0.037 0.000 0.780 180 P CB 1.210 32.810 31.700 -0.166 0.000 0.898 181 D N 0.213 120.645 120.400 0.052 0.000 2.117 181 D HA -0.050 4.589 4.640 -0.002 0.000 0.197 181 D C 0.168 176.265 176.300 -0.337 0.000 0.987 181 D CA 1.672 55.600 54.000 -0.120 0.000 0.829 181 D CB -0.243 40.482 40.800 -0.124 0.000 0.961 181 D HN 0.340 nan 8.370 nan 0.000 0.460 182 F N -1.251 118.722 119.950 0.038 0.000 2.579 182 F HA 0.546 5.071 4.527 -0.002 0.000 0.324 182 F C 1.286 177.074 175.800 -0.020 0.000 1.058 182 F CA -0.544 57.468 58.000 0.020 0.000 0.944 182 F CB 1.663 40.661 39.000 -0.002 0.000 1.245 182 F HN 0.074 nan 8.300 nan 0.000 0.477 183 G N 0.465 109.362 108.800 0.163 0.000 2.569 183 G HA2 0.030 3.989 3.960 -0.002 0.000 0.259 183 G HA3 0.030 3.989 3.960 -0.002 0.000 0.259 183 G C -0.895 173.946 174.900 -0.098 0.000 1.263 183 G CA -0.274 44.835 45.100 0.015 0.000 0.928 183 G HN 1.521 nan 8.290 nan 0.000 0.572 184 V N -3.707 116.018 119.914 -0.314 0.000 3.155 184 V HA 0.887 5.006 4.120 -0.002 0.000 0.313 184 V C -2.525 173.052 176.094 -0.861 0.000 1.162 184 V CA -1.788 60.043 62.300 -0.780 0.000 1.048 184 V CB 1.457 32.808 31.823 -0.786 0.000 1.092 184 V HN 0.801 nan 8.190 nan 0.000 0.447 185 P HA 0.229 nan 4.420 nan 0.000 0.269 185 P C 0.487 177.630 177.300 -0.261 0.000 1.209 185 P CA 0.213 62.910 63.100 -0.672 0.000 0.776 185 P CB 0.702 32.024 31.700 -0.631 0.000 0.876 186 E N 0.990 121.108 120.200 -0.137 0.000 2.077 186 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 186 E C 0.245 176.863 176.600 0.029 0.000 0.989 186 E CA 0.960 57.332 56.400 -0.046 0.000 0.800 186 E CB 0.130 29.805 29.700 -0.042 0.000 0.746 186 E HN 0.340 nan 8.360 nan 0.000 0.452 187 S N -0.860 114.871 115.700 0.052 0.000 2.532 187 S HA 0.305 4.774 4.470 -0.002 0.000 0.299 187 S C -2.246 172.447 174.600 0.154 0.000 1.105 187 S CA -1.606 56.639 58.200 0.076 0.000 1.018 187 S CB 1.658 64.874 63.200 0.028 0.000 1.021 187 S HN -0.042 nan 8.310 nan 0.000 0.483 188 P HA 0.080 nan 4.420 nan 0.000 0.237 188 P C 1.298 178.667 177.300 0.115 0.000 1.178 188 P CA 0.579 63.718 63.100 0.064 0.000 0.766 188 P CB -0.082 31.443 31.700 -0.292 0.000 0.876 189 A N 2.129 124.981 122.820 0.053 0.000 1.870 189 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 189 A C 2.553 180.150 177.584 0.022 0.000 1.224 189 A CA 3.283 55.321 52.037 0.001 0.000 0.650 189 A CB -1.674 17.307 19.000 -0.032 0.000 0.836 189 A HN 0.437 nan 8.150 nan 0.000 0.454 190 S N -1.554 114.191 115.700 0.075 0.000 2.383 190 S HA -0.148 4.321 4.470 -0.002 0.000 0.227 190 S C 1.830 176.762 174.600 0.553 0.000 1.026 190 S CA 1.450 59.729 58.200 0.132 0.000 0.981 190 S CB -0.736 62.545 63.200 0.136 0.000 0.818 190 S HN 0.541 nan 8.310 nan 0.000 0.472 191 F N 2.624 122.766 119.950 0.321 0.000 2.095 191 F HA 0.045 4.571 4.527 -0.002 0.000 0.298 191 F C 1.963 177.834 175.800 0.118 0.000 1.104 191 F CA 1.083 59.188 58.000 0.175 0.000 1.232 191 F CB -0.551 38.547 39.000 0.163 0.000 0.987 191 F HN 0.146 nan 8.300 nan 0.000 0.475 192 L N -0.101 121.091 121.223 -0.052 0.000 2.046 192 L HA -0.269 4.070 4.340 -0.002 0.000 0.208 192 L C 2.085 178.623 176.870 -0.553 0.000 1.077 192 L CA 1.808 56.369 54.840 -0.465 0.000 0.747 192 L CB -0.888 40.955 42.059 -0.359 0.000 0.896 192 L HN 0.150 nan 8.230 nan 0.000 0.432 193 N N -0.371 118.263 118.700 -0.110 0.000 2.166 193 N HA -0.223 4.515 4.740 -0.002 0.000 0.186 193 N C 1.574 177.161 175.510 0.127 0.000 1.019 193 N CA 1.121 54.232 53.050 0.101 0.000 0.856 193 N CB -0.295 38.360 38.487 0.281 0.000 0.993 193 N HN 0.187 nan 8.380 nan 0.000 0.426 194 F N 1.219 121.196 119.950 0.046 0.000 2.102 194 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 194 F C 1.971 177.606 175.800 -0.276 0.000 1.105 194 F CA 0.863 58.763 58.000 -0.166 0.000 1.239 194 F CB -0.634 38.416 39.000 0.082 0.000 0.991 194 F HN 0.032 nan 8.300 nan 0.000 0.474 195 L N -0.095 120.870 121.223 -0.430 0.000 2.012 195 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 195 L C 2.103 178.707 176.870 -0.444 0.000 1.073 195 L CA 1.982 56.477 54.840 -0.575 0.000 0.748 195 L CB -1.441 40.111 42.059 -0.844 0.000 0.891 195 L HN 0.117 nan 8.230 nan 0.000 0.431 196 F N 0.093 119.890 119.950 -0.255 0.000 2.216 196 F HA -0.112 4.414 4.527 -0.002 0.000 0.300 196 F C 2.490 178.162 175.800 -0.213 0.000 1.085 196 F CA 1.306 59.196 58.000 -0.183 0.000 1.326 196 F CB -1.095 37.852 39.000 -0.088 0.000 1.027 196 F HN 0.151 nan 8.300 nan 0.000 0.497 197 K N 0.734 121.062 120.400 -0.120 0.000 2.097 197 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 197 K C 1.973 178.307 176.600 -0.443 0.000 1.050 197 K CA 1.048 57.224 56.287 -0.185 0.000 0.938 197 K CB -0.633 31.704 32.500 -0.271 0.000 0.718 197 K HN 0.103 nan 8.250 nan 0.000 0.442 198 V N 0.841 120.265 119.914 -0.817 0.000 2.358 198 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 198 V C 2.323 178.105 176.094 -0.519 0.000 1.047 198 V CA 1.852 63.458 62.300 -1.157 0.000 1.035 198 V CB -0.429 30.829 31.823 -0.942 0.000 0.658 198 V HN 0.291 nan 8.190 nan 0.000 0.452 199 R N 0.032 120.368 120.500 -0.274 0.000 2.070 199 R HA -0.177 4.162 4.340 -0.002 0.000 0.233 199 R C 2.322 178.577 176.300 -0.075 0.000 1.137 199 R CA 1.748 57.779 56.100 -0.116 0.000 0.945 199 R CB -0.384 29.909 30.300 -0.012 0.000 0.845 199 R HN 0.571 nan 8.270 nan 0.000 0.430 200 E N 0.397 120.566 120.200 -0.052 0.000 2.219 200 E HA -0.182 4.167 4.350 -0.002 0.000 0.198 200 E C 1.848 178.459 176.600 0.018 0.000 0.998 200 E CA 1.594 57.992 56.400 -0.003 0.000 0.818 200 E CB -0.006 29.712 29.700 0.030 0.000 0.741 200 E HN 0.351 nan 8.360 nan 0.000 0.477 201 S N -1.270 114.429 115.700 -0.001 0.000 2.527 201 S HA 0.102 4.571 4.470 -0.002 0.000 0.222 201 S C 1.658 176.294 174.600 0.060 0.000 0.985 201 S CA 0.506 58.757 58.200 0.084 0.000 0.921 201 S CB 0.506 63.849 63.200 0.238 0.000 0.772 201 S HN 0.371 nan 8.310 nan 0.000 0.529 202 G N 0.622 109.437 108.800 0.026 0.000 2.176 202 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.253 202 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.253 202 G C 0.959 175.909 174.900 0.084 0.000 0.979 202 G CA 0.453 45.599 45.100 0.076 0.000 0.641 202 G HN 0.595 nan 8.290 nan 0.000 0.530 203 S N -0.255 115.438 115.700 -0.012 0.000 2.442 203 S HA 0.087 4.556 4.470 -0.002 0.000 0.236 203 S C 2.007 176.601 174.600 -0.009 0.000 1.007 203 S CA 1.231 59.408 58.200 -0.038 0.000 0.965 203 S CB -0.100 63.084 63.200 -0.027 0.000 0.773 203 S HN 0.522 nan 8.310 nan 0.000 0.504 204 L N 0.836 122.046 121.223 -0.021 0.000 2.607 204 L HA 0.202 4.541 4.340 -0.002 0.000 0.228 204 L C 0.325 177.163 176.870 -0.054 0.000 1.123 204 L CA -0.096 54.715 54.840 -0.047 0.000 0.890 204 L CB 0.037 42.065 42.059 -0.052 0.000 1.103 204 L HN 0.083 nan 8.230 nan 0.000 0.468 205 S N 0.983 116.688 115.700 0.010 0.000 2.601 205 S HA 0.163 4.632 4.470 -0.002 0.000 0.271 205 S C -1.241 173.345 174.600 -0.023 0.000 1.305 205 S CA -1.005 57.192 58.200 -0.005 0.000 1.022 205 S CB 1.017 64.231 63.200 0.023 0.000 0.940 205 S HN 0.037 nan 8.310 nan 0.000 0.525 206 P HA -0.184 nan 4.420 nan 0.000 0.219 206 P C 1.010 178.240 177.300 -0.117 0.000 1.146 206 P CA 1.051 64.100 63.100 -0.085 0.000 0.808 206 P CB 0.045 31.696 31.700 -0.082 0.000 0.779 207 E N -0.823 119.266 120.200 -0.186 0.000 2.515 207 E HA -0.126 4.223 4.350 -0.002 0.000 0.201 207 E C 0.366 176.695 176.600 -0.452 0.000 1.071 207 E CA 0.797 57.008 56.400 -0.315 0.000 0.880 207 E CB -0.645 28.825 29.700 -0.384 0.000 0.828 207 E HN 0.430 nan 8.360 nan 0.000 0.540 208 H N -0.256 118.780 119.070 -0.057 0.000 2.797 208 H HA 0.514 5.069 4.556 -0.002 0.000 0.362 208 H C 0.481 175.763 175.328 -0.075 0.000 1.183 208 H CA -0.336 55.675 56.048 -0.062 0.000 1.197 208 H CB 1.365 31.099 29.762 -0.046 0.000 1.835 208 H HN 0.100 nan 8.280 nan 0.000 0.567 209 G N 0.631 109.469 108.800 0.063 0.000 2.683 209 G HA2 0.210 4.169 3.960 -0.002 0.000 0.260 209 G HA3 0.210 4.169 3.960 -0.002 0.000 0.260 209 G C -2.395 172.490 174.900 -0.025 0.000 1.238 209 G CA -0.899 44.191 45.100 -0.016 0.000 0.934 209 G HN 0.297 nan 8.290 nan 0.000 0.534 210 P HA 0.143 nan 4.420 nan 0.000 0.268 210 P C 0.234 177.509 177.300 -0.041 0.000 1.205 210 P CA -0.425 62.631 63.100 -0.074 0.000 0.771 210 P CB 1.012 32.665 31.700 -0.078 0.000 0.858 211 V N 4.761 124.665 119.914 -0.015 0.000 2.843 211 V HA 0.036 4.154 4.120 -0.002 0.000 0.305 211 V C -0.219 175.900 176.094 0.042 0.000 1.065 211 V CA 0.014 62.333 62.300 0.032 0.000 1.116 211 V CB 0.736 32.613 31.823 0.091 0.000 0.968 211 V HN 0.172 nan 8.190 nan 0.000 0.487 212 V N 7.367 127.289 119.914 0.013 0.000 2.364 212 V HA 0.379 4.498 4.120 -0.002 0.000 0.272 212 V C -0.047 176.077 176.094 0.049 0.000 1.036 212 V CA -0.320 61.973 62.300 -0.012 0.000 0.880 212 V CB 1.273 33.011 31.823 -0.142 0.000 0.991 212 V HN 0.670 nan 8.190 nan 0.000 0.460 213 V N 5.650 125.593 119.914 0.050 0.000 2.513 213 V HA 0.703 4.822 4.120 -0.002 0.000 0.299 213 V C -0.441 175.686 176.094 0.055 0.000 1.035 213 V CA -0.533 61.757 62.300 -0.017 0.000 0.889 213 V CB 1.671 33.476 31.823 -0.031 0.000 0.988 213 V HN 1.181 nan 8.190 nan 0.000 0.440 214 H N 2.047 121.089 119.070 -0.046 0.000 3.042 214 H HA 0.798 5.353 4.556 -0.002 0.000 0.346 214 H C -0.348 174.939 175.328 -0.067 0.000 1.294 214 H CA -0.246 55.776 56.048 -0.044 0.000 1.141 214 H CB 1.278 31.020 29.762 -0.034 0.000 1.872 214 H HN 0.751 nan 8.280 nan 0.000 0.541 215 C N 0.006 119.345 119.300 0.065 0.000 4.104 215 C HA 0.640 5.099 4.460 -0.002 0.000 0.150 215 C C 1.806 176.895 174.990 0.164 0.000 3.163 215 C CA 0.397 59.411 59.018 -0.007 0.000 1.743 215 C CB 0.874 28.518 27.740 -0.160 0.000 3.735 215 C HN 0.795 nan 8.230 nan 0.000 0.447 216 S N 0.336 116.088 115.700 0.086 0.000 2.370 216 S HA 0.283 4.752 4.470 -0.002 0.000 0.214 216 S C 1.892 176.636 174.600 0.239 0.000 1.033 216 S CA 1.200 59.494 58.200 0.157 0.000 0.941 216 S CB -0.673 62.639 63.200 0.187 0.000 0.886 216 S HN 1.029 nan 8.310 nan 0.000 0.521 217 A N -0.151 122.826 122.820 0.261 0.000 2.132 217 A HA 0.478 4.797 4.320 -0.002 0.000 0.213 217 A C 1.522 179.178 177.584 0.120 0.000 1.154 217 A CA 0.942 53.147 52.037 0.279 0.000 0.753 217 A CB -0.934 18.115 19.000 0.083 0.000 0.826 217 A HN 1.382 nan 8.150 nan 0.000 0.469 218 G N -0.082 108.759 108.800 0.069 0.000 2.246 218 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.273 218 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.273 218 G C 0.568 175.477 174.900 0.014 0.000 1.055 218 G CA 0.856 45.981 45.100 0.042 0.000 0.851 218 G HN 1.442 nan 8.290 nan 0.000 0.500 219 I N -5.556 115.011 120.570 -0.005 0.000 5.061 219 I HA 0.396 4.565 4.170 -0.002 0.000 0.336 219 I C 1.665 177.778 176.117 -0.007 0.000 1.247 219 I CA 0.782 62.082 61.300 0.000 0.000 1.418 219 I CB -0.320 37.682 38.000 0.004 0.000 1.467 219 I HN 0.102 nan 8.210 nan 0.000 0.510 220 G N 2.071 110.841 108.800 -0.050 0.000 2.658 220 G HA2 0.040 3.999 3.960 -0.002 0.000 0.217 220 G HA3 0.040 3.999 3.960 -0.002 0.000 0.217 220 G C 1.542 176.362 174.900 -0.132 0.000 1.319 220 G CA 0.508 45.563 45.100 -0.075 0.000 0.885 220 G HN 0.188 nan 8.290 nan 0.000 0.553 221 R N 0.455 120.773 120.500 -0.305 0.000 2.081 221 R HA -0.012 4.327 4.340 -0.002 0.000 0.235 221 R C 2.966 179.149 176.300 -0.195 0.000 1.131 221 R CA 1.429 57.225 56.100 -0.507 0.000 0.960 221 R CB -0.482 29.230 30.300 -0.980 0.000 0.856 221 R HN 0.281 nan 8.270 nan 0.000 0.436 222 S N 0.290 115.911 115.700 -0.132 0.000 2.383 222 S HA -0.128 4.341 4.470 -0.002 0.000 0.229 222 S C 2.047 176.678 174.600 0.051 0.000 1.030 222 S CA 1.361 59.545 58.200 -0.027 0.000 1.002 222 S CB -0.464 62.715 63.200 -0.035 0.000 0.829 222 S HN 0.639 nan 8.310 nan 0.000 0.467 223 G N 1.226 110.041 108.800 0.025 0.000 2.418 223 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.217 223 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.217 223 G C 1.462 176.417 174.900 0.091 0.000 1.158 223 G CA 1.473 46.601 45.100 0.048 0.000 0.771 223 G HN 0.478 nan 8.290 nan 0.000 0.545 224 T N 0.704 115.339 114.554 0.134 0.000 2.720 224 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 224 T C 1.903 176.829 174.700 0.378 0.000 1.037 224 T CA 1.294 63.535 62.100 0.236 0.000 1.144 224 T CB -0.296 68.707 68.868 0.226 0.000 0.864 224 T HN 0.249 nan 8.240 nan 0.000 0.444 225 F N 1.343 121.464 119.950 0.286 0.000 2.051 225 F HA -0.169 4.357 4.527 -0.002 0.000 0.296 225 F C 2.527 178.286 175.800 -0.068 0.000 1.122 225 F CA 1.008 59.129 58.000 0.201 0.000 1.201 225 F CB -0.727 38.332 39.000 0.099 0.000 0.978 225 F HN 0.171 nan 8.300 nan 0.000 0.472 226 C N 0.100 119.337 119.300 -0.106 0.000 2.425 226 C HA -0.116 4.343 4.460 -0.002 0.000 0.277 226 C C 2.639 177.415 174.990 -0.358 0.000 1.280 226 C CA 0.756 59.419 59.018 -0.591 0.000 1.744 226 C CB -1.489 25.787 27.740 -0.775 0.000 1.989 226 C HN 0.635 nan 8.230 nan 0.000 0.491 227 L N 2.000 123.142 121.223 -0.136 0.000 2.056 227 L HA 0.017 4.355 4.340 -0.002 0.000 0.207 227 L C 2.582 179.417 176.870 -0.059 0.000 1.078 227 L CA 2.307 57.117 54.840 -0.049 0.000 0.749 227 L CB -1.080 40.997 42.059 0.031 0.000 0.901 227 L HN 0.251 nan 8.230 nan 0.000 0.433 228 A N -0.606 122.178 122.820 -0.060 0.000 1.858 228 A HA -0.291 4.028 4.320 -0.002 0.000 0.216 228 A C 2.107 179.603 177.584 -0.147 0.000 1.190 228 A CA 1.933 53.919 52.037 -0.084 0.000 0.617 228 A CB -1.170 17.810 19.000 -0.033 0.000 0.827 228 A HN 0.579 nan 8.150 nan 0.000 0.443 229 D N -1.151 119.094 120.400 -0.259 0.000 2.106 229 D HA -0.138 4.501 4.640 -0.002 0.000 0.191 229 D C 1.959 178.232 176.300 -0.046 0.000 0.997 229 D CA 2.200 56.072 54.000 -0.213 0.000 0.834 229 D CB -0.299 40.314 40.800 -0.311 0.000 0.956 229 D HN 0.340 nan 8.370 nan 0.000 0.448 230 T N -0.889 113.672 114.554 0.012 0.000 2.708 230 T HA -0.176 4.172 4.350 -0.002 0.000 0.266 230 T C 2.216 176.929 174.700 0.021 0.000 1.037 230 T CA 1.362 63.501 62.100 0.066 0.000 1.146 230 T CB -0.716 68.218 68.868 0.110 0.000 0.865 230 T HN 0.308 nan 8.240 nan 0.000 0.435 231 C N 0.946 120.243 119.300 -0.006 0.000 2.413 231 C HA -0.033 4.426 4.460 -0.002 0.000 0.277 231 C C 2.722 177.706 174.990 -0.011 0.000 1.228 231 C CA 0.544 59.553 59.018 -0.016 0.000 1.731 231 C CB -1.433 26.280 27.740 -0.045 0.000 2.042 231 C HN 0.522 nan 8.230 nan 0.000 0.468 232 L N -0.151 121.065 121.223 -0.011 0.000 2.012 232 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 232 L C 2.542 179.424 176.870 0.019 0.000 1.073 232 L CA 1.171 56.020 54.840 0.016 0.000 0.748 232 L CB -0.695 41.392 42.059 0.046 0.000 0.891 232 L HN 0.322 nan 8.230 nan 0.000 0.431 233 L N -0.319 120.912 121.223 0.014 0.000 2.046 233 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 233 L C 2.330 179.202 176.870 0.004 0.000 1.077 233 L CA 1.698 56.544 54.840 0.009 0.000 0.747 233 L CB -0.376 41.688 42.059 0.008 0.000 0.896 233 L HN 0.121 nan 8.230 nan 0.000 0.432 234 L N -1.644 119.583 121.223 0.007 0.000 2.083 234 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 234 L C 2.435 179.306 176.870 0.002 0.000 1.083 234 L CA 1.327 56.170 54.840 0.006 0.000 0.752 234 L CB -0.407 41.658 42.059 0.011 0.000 0.899 234 L HN 0.321 nan 8.230 nan 0.000 0.433 235 M N -0.915 118.685 119.600 0.001 0.000 2.549 235 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 235 M C 1.222 177.520 176.300 -0.004 0.000 1.076 235 M CA 1.069 56.369 55.300 -0.001 0.000 1.090 235 M CB -0.216 32.384 32.600 0.000 0.000 1.418 235 M HN 0.152 nan 8.290 nan 0.000 0.486 236 D N 0.088 120.486 120.400 -0.005 0.000 2.277 236 D HA -0.014 4.625 4.640 -0.002 0.000 0.209 236 D C 1.874 178.166 176.300 -0.014 0.000 0.970 236 D CA 0.883 54.875 54.000 -0.012 0.000 0.874 236 D CB 0.236 41.027 40.800 -0.015 0.000 0.982 236 D HN 0.262 nan 8.370 nan 0.000 0.504 237 K N 0.275 120.669 120.400 -0.010 0.000 2.029 237 K HA 0.089 4.408 4.320 -0.002 0.000 0.205 237 K C 0.669 177.265 176.600 -0.007 0.000 1.042 237 K CA 0.267 56.548 56.287 -0.010 0.000 0.949 237 K CB 0.309 32.804 32.500 -0.007 0.000 0.740 237 K HN -0.026 nan 8.250 nan 0.000 0.442 238 R N 1.575 122.073 120.500 -0.004 0.000 2.698 238 R HA -0.043 4.296 4.340 -0.002 0.000 0.266 238 R C 1.154 177.452 176.300 -0.003 0.000 1.026 238 R CA 0.283 56.382 56.100 -0.002 0.000 1.102 238 R CB 0.335 30.637 30.300 0.002 0.000 0.978 238 R HN 0.123 nan 8.270 nan 0.000 0.436 239 K N 0.802 121.200 120.400 -0.002 0.000 2.147 239 K HA -0.146 4.172 4.320 -0.002 0.000 0.205 239 K C 0.249 176.848 176.600 -0.002 0.000 1.049 239 K CA 1.187 57.472 56.287 -0.003 0.000 0.936 239 K CB 0.065 32.564 32.500 -0.002 0.000 0.722 239 K HN 0.451 nan 8.250 nan 0.000 0.446 240 D N 0.050 120.450 120.400 0.000 0.000 2.432 240 D HA 0.097 4.736 4.640 -0.002 0.000 0.265 240 D C -1.811 174.491 176.300 0.003 0.000 1.160 240 D CA -2.475 51.526 54.000 0.002 0.000 0.911 240 D CB 1.235 42.038 40.800 0.005 0.000 1.052 240 D HN -0.139 nan 8.370 nan 0.000 0.508 241 P HA -0.192 nan 4.420 nan 0.000 0.218 241 P C 1.054 178.357 177.300 0.004 0.000 1.146 241 P CA 0.843 63.944 63.100 0.001 0.000 0.813 241 P CB 0.093 31.792 31.700 -0.001 0.000 0.778 242 S N -0.470 115.234 115.700 0.008 0.000 2.603 242 S HA -0.026 4.443 4.470 -0.002 0.000 0.229 242 S C 1.830 176.439 174.600 0.015 0.000 0.972 242 S CA 0.776 58.984 58.200 0.013 0.000 0.935 242 S CB -1.219 61.991 63.200 0.016 0.000 0.769 242 S HN 0.311 nan 8.310 nan 0.000 0.536 243 S N 0.380 116.087 115.700 0.012 0.000 2.528 243 S HA 0.199 4.668 4.470 -0.002 0.000 0.219 243 S C 0.485 175.093 174.600 0.013 0.000 0.985 243 S CA -0.284 57.924 58.200 0.014 0.000 0.914 243 S CB -0.522 62.685 63.200 0.013 0.000 0.776 243 S HN 0.286 nan 8.310 nan 0.000 0.526 244 V N 3.415 123.333 119.914 0.007 0.000 2.425 244 V HA 0.151 4.269 4.120 -0.002 0.000 0.276 244 V C -0.016 176.074 176.094 -0.006 0.000 1.017 244 V CA 0.076 62.376 62.300 0.001 0.000 1.062 244 V CB -0.048 31.770 31.823 -0.008 0.000 0.997 244 V HN 0.417 nan 8.190 nan 0.000 0.476 245 D N 4.226 124.628 120.400 0.004 0.000 2.443 245 D HA 0.220 4.859 4.640 -0.002 0.000 0.221 245 D C 0.993 177.288 176.300 -0.008 0.000 1.097 245 D CA -0.341 53.663 54.000 0.007 0.000 0.865 245 D CB 0.830 41.650 40.800 0.033 0.000 1.034 245 D HN 0.480 nan 8.370 nan 0.000 0.511 246 I N 3.533 124.057 120.570 -0.076 0.000 2.248 246 I HA -0.301 3.868 4.170 -0.002 0.000 0.248 246 I C 1.562 177.684 176.117 0.008 0.000 1.107 246 I CA 1.367 62.605 61.300 -0.105 0.000 1.373 246 I CB 0.215 37.999 38.000 -0.360 0.000 1.055 246 I HN 0.368 nan 8.210 nan 0.000 0.418 247 K N 0.400 120.843 120.400 0.070 0.000 2.148 247 K HA -0.218 4.101 4.320 -0.002 0.000 0.204 247 K C 2.188 178.851 176.600 0.104 0.000 1.050 247 K CA 1.275 57.648 56.287 0.143 0.000 0.942 247 K CB -0.143 32.464 32.500 0.179 0.000 0.724 247 K HN 0.309 nan 8.250 nan 0.000 0.446 248 K N 0.974 121.420 120.400 0.077 0.000 2.031 248 K HA -0.088 4.230 4.320 -0.002 0.000 0.205 248 K C 1.961 178.609 176.600 0.080 0.000 1.049 248 K CA 0.976 57.306 56.287 0.071 0.000 0.939 248 K CB 0.094 32.627 32.500 0.056 0.000 0.717 248 K HN -0.083 nan 8.250 nan 0.000 0.438 249 V N 2.050 122.005 119.914 0.070 0.000 2.332 249 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 249 V C 2.358 178.516 176.094 0.107 0.000 1.055 249 V CA 1.590 63.938 62.300 0.081 0.000 1.038 249 V CB -0.499 31.355 31.823 0.052 0.000 0.651 249 V HN 0.373 nan 8.190 nan 0.000 0.450 250 L N -0.283 121.004 121.223 0.106 0.000 2.046 250 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 250 L C 2.174 179.130 176.870 0.144 0.000 1.077 250 L CA 1.852 56.770 54.840 0.130 0.000 0.747 250 L CB -0.627 41.522 42.059 0.150 0.000 0.896 250 L HN 0.210 nan 8.230 nan 0.000 0.432 251 L N -0.603 120.695 121.223 0.124 0.000 2.131 251 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 251 L C 2.558 179.509 176.870 0.134 0.000 1.092 251 L CA 1.350 56.257 54.840 0.112 0.000 0.759 251 L CB -0.509 41.598 42.059 0.080 0.000 0.903 251 L HN 0.364 nan 8.230 nan 0.000 0.435 252 E N 0.488 120.779 120.200 0.152 0.000 2.106 252 E HA -0.206 4.142 4.350 -0.002 0.000 0.192 252 E C 2.224 179.020 176.600 0.326 0.000 0.984 252 E CA 1.446 57.967 56.400 0.201 0.000 0.806 252 E CB -0.092 29.725 29.700 0.195 0.000 0.750 252 E HN 0.327 nan 8.360 nan 0.000 0.458 253 M N -0.239 119.543 119.600 0.304 0.000 2.175 253 M HA -0.048 4.431 4.480 -0.002 0.000 0.264 253 M C 2.057 178.602 176.300 0.409 0.000 1.063 253 M CA 1.196 56.726 55.300 0.383 0.000 1.119 253 M CB -0.149 32.585 32.600 0.225 0.000 1.377 253 M HN -0.000 nan 8.290 nan 0.000 0.415 254 R N 0.510 121.184 120.500 0.289 0.000 2.357 254 R HA -0.076 4.263 4.340 -0.002 0.000 0.202 254 R C 1.502 178.028 176.300 0.378 0.000 1.047 254 R CA 0.687 56.965 56.100 0.297 0.000 1.034 254 R CB -0.192 30.233 30.300 0.209 0.000 0.875 254 R HN 0.453 nan 8.270 nan 0.000 0.473 255 K N -0.654 119.898 120.400 0.254 0.000 2.418 255 K HA -0.002 4.316 4.320 -0.002 0.000 0.195 255 K C 0.810 177.460 176.600 0.084 0.000 1.035 255 K CA 0.803 57.148 56.287 0.097 0.000 1.003 255 K CB 0.271 32.588 32.500 -0.304 0.000 0.793 255 K HN 0.113 nan 8.250 nan 0.000 0.494 256 F N 0.011 120.254 119.950 0.489 0.000 2.717 256 F HA 0.257 4.783 4.527 -0.002 0.000 0.297 256 F C 0.547 176.517 175.800 0.284 0.000 1.113 256 F CA -0.356 57.872 58.000 0.380 0.000 1.319 256 F CB 0.706 39.833 39.000 0.210 0.000 1.097 256 F HN -0.237 nan 8.300 nan 0.000 0.595 257 R N 1.178 121.908 120.500 0.383 0.000 2.563 257 R HA 0.349 4.688 4.340 -0.002 0.000 0.262 257 R C -0.779 175.487 176.300 -0.057 0.000 1.128 257 R CA -0.644 55.397 56.100 -0.099 0.000 0.969 257 R CB 1.292 31.581 30.300 -0.017 0.000 1.251 257 R HN 0.136 nan 8.270 nan 0.000 0.442 258 M N 1.907 121.284 119.600 -0.372 0.000 2.240 258 M HA 0.341 4.820 4.480 -0.002 0.000 0.317 258 M C 1.039 177.349 176.300 0.016 0.000 1.087 258 M CA 1.278 56.551 55.300 -0.045 0.000 1.176 258 M CB 0.464 33.011 32.600 -0.088 0.000 1.439 258 M HN 0.777 nan 8.290 nan 0.000 0.452 259 G N 2.015 110.861 108.800 0.076 0.000 2.296 259 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.282 259 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.282 259 G C -0.103 174.854 174.900 0.095 0.000 1.014 259 G CA 0.321 45.470 45.100 0.083 0.000 0.812 259 G HN 0.765 nan 8.290 nan 0.000 0.508 260 L N 0.394 121.681 121.223 0.108 0.000 2.477 260 L HA 0.314 4.653 4.340 -0.002 0.000 0.272 260 L C 0.849 177.811 176.870 0.154 0.000 1.157 260 L CA -0.432 54.472 54.840 0.107 0.000 0.889 260 L CB 0.262 42.390 42.059 0.115 0.000 1.158 260 L HN 0.247 nan 8.230 nan 0.000 0.473 261 I N 3.380 124.030 120.570 0.134 0.000 7.071 261 I HA -0.193 3.975 4.170 -0.002 0.000 0.126 261 I C 0.770 177.018 176.117 0.218 0.000 1.834 261 I CA 0.247 61.648 61.300 0.170 0.000 2.037 261 I CB -0.748 37.408 38.000 0.259 0.000 3.591 261 I HN 0.856 nan 8.210 nan 0.000 0.169 262 Q N 2.205 122.057 119.800 0.087 0.000 2.424 262 Q HA 0.109 4.448 4.340 -0.002 0.000 0.204 262 Q C 1.057 177.028 176.000 -0.050 0.000 0.933 262 Q CA 1.368 57.222 55.803 0.084 0.000 0.929 262 Q CB 0.861 29.603 28.738 0.007 0.000 1.037 262 Q HN 0.890 nan 8.270 nan 0.000 0.511 263 T N -5.815 108.526 114.554 -0.355 0.000 2.843 263 T HA 0.622 4.971 4.350 -0.002 0.000 0.302 263 T C 0.617 174.754 174.700 -0.940 0.000 1.232 263 T CA -0.245 61.483 62.100 -0.619 0.000 1.009 263 T CB 1.350 70.071 68.868 -0.245 0.000 1.254 263 T HN -0.124 nan 8.240 nan 0.000 0.504 264 A N 0.356 122.721 122.820 -0.759 0.000 2.015 264 A HA 0.027 4.346 4.320 -0.002 0.000 0.219 264 A C 1.738 179.147 177.584 -0.292 0.000 1.163 264 A CA 1.656 53.460 52.037 -0.388 0.000 0.646 264 A CB -1.025 17.955 19.000 -0.033 0.000 0.806 264 A HN 0.848 nan 8.150 nan 0.000 0.448 265 D N -0.518 119.726 120.400 -0.261 0.000 2.117 265 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 265 D C 2.128 178.338 176.300 -0.151 0.000 0.982 265 D CA 1.264 55.129 54.000 -0.224 0.000 0.828 265 D CB -0.301 40.410 40.800 -0.148 0.000 0.967 265 D HN 0.576 nan 8.370 nan 0.000 0.464 266 Q N -0.429 119.305 119.800 -0.110 0.000 2.119 266 Q HA -0.089 4.250 4.340 -0.002 0.000 0.201 266 Q C 2.043 178.096 176.000 0.088 0.000 0.972 266 Q CA 0.442 56.263 55.803 0.030 0.000 0.847 266 Q CB 0.001 28.748 28.738 0.014 0.000 0.903 266 Q HN 0.175 nan 8.270 nan 0.000 0.433 267 L N 0.782 122.008 121.223 0.004 0.000 2.005 267 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 267 L C 2.351 179.289 176.870 0.113 0.000 1.072 267 L CA 1.828 56.771 54.840 0.173 0.000 0.744 267 L CB -0.445 41.783 42.059 0.281 0.000 0.895 267 L HN 0.040 nan 8.230 nan 0.000 0.433 268 R N -1.444 118.826 120.500 -0.382 0.000 2.091 268 R HA -0.266 4.073 4.340 -0.002 0.000 0.238 268 R C 2.363 178.601 176.300 -0.103 0.000 1.136 268 R CA 2.075 57.672 56.100 -0.838 0.000 0.959 268 R CB -0.666 28.748 30.300 -1.476 0.000 0.856 268 R HN 0.423 nan 8.270 nan 0.000 0.437 269 F N 1.145 120.994 119.950 -0.167 0.000 2.171 269 F HA -0.143 4.383 4.527 -0.002 0.000 0.300 269 F C 2.133 177.932 175.800 -0.001 0.000 1.090 269 F CA 1.755 59.697 58.000 -0.098 0.000 1.293 269 F CB -0.218 38.690 39.000 -0.154 0.000 1.013 269 F HN -0.009 nan 8.300 nan 0.000 0.486 270 S N -0.625 115.121 115.700 0.076 0.000 2.368 270 S HA -0.200 4.268 4.470 -0.002 0.000 0.225 270 S C 1.771 176.382 174.600 0.019 0.000 1.030 270 S CA 1.309 59.535 58.200 0.043 0.000 0.999 270 S CB -0.710 62.595 63.200 0.175 0.000 0.844 270 S HN 0.444 nan 8.310 nan 0.000 0.459 271 Y N 1.877 122.177 120.300 -0.000 0.000 2.128 271 Y HA -0.077 4.472 4.550 -0.001 0.000 0.284 271 Y C 2.201 177.964 175.900 -0.228 0.000 1.154 271 Y CA 0.767 58.886 58.100 0.032 0.000 1.149 271 Y CB -0.669 38.020 38.460 0.381 0.000 0.976 271 Y HN 0.152 nan 8.280 nan 0.000 0.505 272 L N -1.045 120.073 121.223 -0.176 0.000 2.013 272 L HA -0.321 4.018 4.340 -0.002 0.000 0.212 272 L C 2.631 179.293 176.870 -0.347 0.000 1.073 272 L CA 1.391 55.996 54.840 -0.391 0.000 0.753 272 L CB -0.873 40.969 42.059 -0.361 0.000 0.890 272 L HN 0.272 nan 8.230 nan 0.000 0.432 273 A N -0.687 121.878 122.820 -0.425 0.000 1.902 273 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 273 A C 2.263 179.749 177.584 -0.163 0.000 1.181 273 A CA 1.756 53.609 52.037 -0.305 0.000 0.623 273 A CB -0.724 18.111 19.000 -0.275 0.000 0.818 273 A HN 0.228 nan 8.150 nan 0.000 0.443 274 V N 0.240 120.069 119.914 -0.143 0.000 2.270 274 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 274 V C 2.432 178.480 176.094 -0.076 0.000 1.043 274 V CA 2.008 64.250 62.300 -0.096 0.000 1.014 274 V CB -0.768 30.986 31.823 -0.114 0.000 0.645 274 V HN 0.567 nan 8.190 nan 0.000 0.447 275 I N 0.034 120.538 120.570 -0.109 0.000 2.151 275 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 275 I C 2.646 178.724 176.117 -0.065 0.000 1.080 275 I CA 2.020 63.263 61.300 -0.095 0.000 1.339 275 I CB -0.349 37.546 38.000 -0.175 0.000 1.039 275 I HN 0.342 nan 8.210 nan 0.000 0.409 276 E N 1.085 121.229 120.200 -0.092 0.000 2.106 276 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 276 E C 2.140 178.765 176.600 0.041 0.000 0.984 276 E CA 1.416 57.792 56.400 -0.039 0.000 0.806 276 E CB -0.406 29.247 29.700 -0.078 0.000 0.750 276 E HN 0.423 nan 8.360 nan 0.000 0.458 277 G N -0.233 108.586 108.800 0.031 0.000 2.471 277 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.219 277 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.219 277 G C 1.564 176.582 174.900 0.196 0.000 1.125 277 G CA 0.715 45.903 45.100 0.147 0.000 0.775 277 G HN 0.393 nan 8.290 nan 0.000 0.548 278 A N 0.907 123.784 122.820 0.095 0.000 1.929 278 A HA 0.122 4.440 4.320 -0.002 0.000 0.216 278 A C 2.270 179.897 177.584 0.071 0.000 1.176 278 A CA 1.565 53.644 52.037 0.071 0.000 0.628 278 A CB -0.212 18.803 19.000 0.026 0.000 0.816 278 A HN 0.343 nan 8.150 nan 0.000 0.444 279 K N -1.457 118.991 120.400 0.080 0.000 2.097 279 K HA -0.099 4.219 4.320 -0.002 0.000 0.206 279 K C 1.736 178.395 176.600 0.098 0.000 1.049 279 K CA 1.609 57.939 56.287 0.072 0.000 0.933 279 K CB -0.283 32.259 32.500 0.069 0.000 0.717 279 K HN 0.538 nan 8.250 nan 0.000 0.442 280 F N 1.374 121.339 119.950 0.026 0.000 2.234 280 F HA 0.033 4.559 4.527 -0.002 0.000 0.296 280 F C 1.793 177.575 175.800 -0.030 0.000 1.089 280 F CA 0.783 58.794 58.000 0.019 0.000 1.343 280 F CB 0.041 39.086 39.000 0.075 0.000 1.040 280 F HN -0.150 nan 8.300 nan 0.000 0.498 281 I N -0.232 120.388 120.570 0.085 0.000 2.614 281 I HA -0.275 3.894 4.170 -0.002 0.000 0.258 281 I C 1.536 177.566 176.117 -0.145 0.000 1.189 281 I CA 1.339 62.597 61.300 -0.071 0.000 1.462 281 I CB -0.135 37.889 38.000 0.039 0.000 1.092 281 I HN 0.315 nan 8.210 nan 0.000 0.442 282 M N -1.464 118.071 119.600 -0.107 0.000 2.817 282 M HA 0.231 4.710 4.480 -0.002 0.000 0.228 282 M C 1.433 177.662 176.300 -0.117 0.000 1.644 282 M CA 0.326 55.563 55.300 -0.104 0.000 1.177 282 M CB 0.173 32.742 32.600 -0.053 0.000 1.302 282 M HN 0.010 nan 8.290 nan 0.000 0.565 283 G N 1.279 110.027 108.800 -0.088 0.000 3.458 283 G HA2 0.483 4.441 3.960 -0.002 0.000 0.256 283 G HA3 0.483 4.441 3.960 -0.002 0.000 0.256 283 G C -0.706 174.132 174.900 -0.104 0.000 0.938 283 G CA 0.707 45.762 45.100 -0.075 0.000 1.890 283 G HN 0.516 nan 8.290 nan 0.000 0.639 284 D N 0.000 120.299 120.400 -0.169 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683