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 1qbg_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA RK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.558 176.094 -0.893 0.000 1.182 2 V CA 0.000 61.624 62.300 -1.126 0.000 1.235 2 V CB 0.000 31.062 31.823 -1.268 0.000 1.184 3 R N -1.207 118.441 120.500 -1.420 0.000 3.405 3 R HA -0.135 4.229 4.340 0.040 0.000 0.458 3 R C 0.376 176.421 176.300 -0.425 0.000 0.589 3 R CA 1.536 57.025 56.100 -1.017 0.000 1.480 3 R CB -0.745 29.215 30.300 -0.567 0.000 2.107 3 R HN 0.823 nan 8.270 nan 0.000 0.379 4 R N 0.495 120.876 120.500 -0.199 0.000 2.337 4 R HA 0.646 5.010 4.340 0.040 0.000 0.319 4 R C -0.584 175.888 176.300 0.287 0.000 0.954 4 R CA 0.299 56.450 56.100 0.085 0.000 0.840 4 R CB 1.885 32.193 30.300 0.013 0.000 1.164 4 R HN 0.238 nan 8.270 nan 0.000 0.472 5 A N 3.152 126.164 122.820 0.321 0.000 2.356 5 A HA 0.719 5.063 4.320 0.040 0.000 0.323 5 A C -1.560 176.060 177.584 0.060 0.000 1.119 5 A CA -0.648 51.498 52.037 0.182 0.000 0.790 5 A CB 1.358 20.370 19.000 0.019 0.000 1.273 5 A HN 0.535 nan 8.150 nan 0.000 0.452 6 L N 1.800 123.023 121.223 -0.001 0.000 2.409 6 L HA 0.719 5.083 4.340 0.040 0.000 0.272 6 L C -1.439 175.332 176.870 -0.165 0.000 0.980 6 L CA -0.175 54.631 54.840 -0.056 0.000 0.826 6 L CB 1.290 43.338 42.059 -0.019 0.000 1.268 6 L HN 0.558 nan 8.230 nan 0.000 0.407 7 I N 6.070 126.535 120.570 -0.175 0.000 2.354 7 I HA 0.364 4.558 4.170 0.040 0.000 0.286 7 I C -0.673 175.276 176.117 -0.281 0.000 1.007 7 I CA -0.881 60.286 61.300 -0.223 0.000 1.167 7 I CB 1.706 39.613 38.000 -0.154 0.000 1.320 7 I HN 0.290 nan 8.210 nan 0.000 0.458 8 V N 7.190 126.839 119.914 -0.442 0.000 2.348 8 V HA 0.258 4.402 4.120 0.040 0.000 0.270 8 V C -0.059 175.871 176.094 -0.273 0.000 1.037 8 V CA -0.491 61.506 62.300 -0.505 0.000 0.872 8 V CB 1.261 32.535 31.823 -0.916 0.000 1.002 8 V HN 0.431 nan 8.190 nan 0.000 0.464 9 L N 5.023 126.144 121.223 -0.170 0.000 2.322 9 L HA 0.836 5.200 4.340 0.040 0.000 0.279 9 L C 0.434 177.324 176.870 0.033 0.000 1.036 9 L CA -0.011 54.816 54.840 -0.022 0.000 0.807 9 L CB 1.602 43.672 42.059 0.020 0.000 1.226 9 L HN 0.635 nan 8.230 nan 0.000 0.433 10 A N 4.536 127.444 122.820 0.146 0.000 3.248 10 A HA 0.448 4.792 4.320 0.040 0.000 0.315 10 A C -0.861 176.906 177.584 0.306 0.000 0.974 10 A CA -0.333 51.828 52.037 0.207 0.000 0.939 10 A CB -0.606 18.458 19.000 0.108 0.000 1.061 10 A HN 0.752 nan 8.150 nan 0.000 0.481 11 H N 0.258 119.439 119.070 0.184 0.000 2.954 11 H HA 0.309 4.890 4.556 0.041 0.000 0.361 11 H C 0.837 175.978 175.328 -0.311 0.000 1.122 11 H CA 0.329 56.349 56.048 -0.046 0.000 1.217 11 H CB 2.537 32.304 29.762 0.008 0.000 1.776 11 H HN 0.386 nan 8.280 nan 0.000 0.533 12 S N 2.684 117.945 115.700 -0.731 0.000 2.395 12 S HA 0.009 4.503 4.470 0.040 0.000 0.225 12 S C 0.370 174.873 174.600 -0.162 0.000 1.027 12 S CA 0.178 57.944 58.200 -0.723 0.000 0.965 12 S CB 0.285 62.888 63.200 -0.994 0.000 0.812 12 S HN 0.496 nan 8.310 nan 0.000 0.482 13 E N 1.255 121.508 120.200 0.088 0.000 2.331 13 E HA 0.371 4.745 4.350 0.040 0.000 0.272 13 E C 0.232 176.717 176.600 -0.192 0.000 1.036 13 E CA -0.245 56.138 56.400 -0.030 0.000 0.864 13 E CB 0.941 30.660 29.700 0.032 0.000 1.035 13 E HN 0.188 nan 8.360 nan 0.000 0.408 14 R N 0.058 120.345 120.500 -0.356 0.000 2.300 14 R HA 0.014 4.378 4.340 0.040 0.000 0.199 14 R C 1.534 177.618 176.300 -0.361 0.000 0.920 14 R CA 0.704 56.348 56.100 -0.759 0.000 1.046 14 R CB 0.116 29.902 30.300 -0.856 0.000 0.984 14 R HN 0.568 nan 8.270 nan 0.000 0.493 15 T N -2.637 111.801 114.554 -0.194 0.000 3.086 15 T HA 0.136 4.510 4.350 0.040 0.000 0.250 15 T C 0.753 175.411 174.700 -0.069 0.000 1.074 15 T CA -0.118 61.926 62.100 -0.093 0.000 0.988 15 T CB 0.001 68.828 68.868 -0.068 0.000 0.988 15 T HN 0.066 nan 8.240 nan 0.000 0.530 16 S N 0.058 115.672 115.700 -0.143 0.000 2.652 16 S HA 0.476 4.970 4.470 0.040 0.000 0.270 16 S C 0.592 175.140 174.600 -0.087 0.000 1.243 16 S CA -0.859 57.222 58.200 -0.198 0.000 0.999 16 S CB 0.614 63.379 63.200 -0.724 0.000 0.973 16 S HN 0.115 nan 8.310 nan 0.000 0.544 17 F N 1.573 121.415 119.950 -0.179 0.000 2.293 17 F HA 0.013 4.562 4.527 0.037 0.000 0.300 17 F C 2.189 177.902 175.800 -0.145 0.000 1.086 17 F CA 1.269 59.193 58.000 -0.127 0.000 1.375 17 F CB -0.408 38.522 39.000 -0.116 0.000 1.045 17 F HN 0.655 nan 8.300 nan 0.000 0.516 18 N N -0.775 117.856 118.700 -0.116 0.000 2.120 18 N HA -0.256 4.508 4.740 0.040 0.000 0.188 18 N C 1.826 177.242 175.510 -0.156 0.000 1.024 18 N CA 1.398 54.364 53.050 -0.139 0.000 0.852 18 N CB -0.517 37.930 38.487 -0.066 0.000 1.003 18 N HN 0.375 nan 8.380 nan 0.000 0.424 19 Y N 1.669 121.808 120.300 -0.268 0.000 2.242 19 Y HA -0.064 4.509 4.550 0.038 0.000 0.291 19 Y C 2.353 178.133 175.900 -0.199 0.000 1.137 19 Y CA 1.327 59.313 58.100 -0.190 0.000 1.181 19 Y CB -0.373 37.982 38.460 -0.175 0.000 0.989 19 Y HN 0.038 nan 8.280 nan 0.000 0.527 20 A N 0.072 122.775 122.820 -0.194 0.000 1.902 20 A HA -0.204 4.140 4.320 0.040 0.000 0.217 20 A C 2.233 179.582 177.584 -0.392 0.000 1.181 20 A CA 1.922 53.776 52.037 -0.307 0.000 0.623 20 A CB -0.653 18.096 19.000 -0.418 0.000 0.818 20 A HN 0.477 nan 8.150 nan 0.000 0.443 21 M N -0.749 118.566 119.600 -0.474 0.000 2.229 21 M HA -0.082 4.422 4.480 0.040 0.000 0.264 21 M C 2.149 178.403 176.300 -0.077 0.000 1.063 21 M CA 1.316 56.433 55.300 -0.304 0.000 1.114 21 M CB -0.648 31.702 32.600 -0.417 0.000 1.387 21 M HN 0.422 nan 8.290 nan 0.000 0.420 22 K N 0.689 120.969 120.400 -0.200 0.000 2.062 22 K HA -0.133 4.211 4.320 0.040 0.000 0.205 22 K C 1.600 178.052 176.600 -0.247 0.000 1.051 22 K CA 1.178 57.347 56.287 -0.196 0.000 0.941 22 K CB 0.050 32.370 32.500 -0.301 0.000 0.719 22 K HN 0.234 nan 8.250 nan 0.000 0.440 23 E N 0.359 120.346 120.200 -0.355 0.000 2.150 23 E HA -0.092 4.282 4.350 0.040 0.000 0.193 23 E C 1.869 178.361 176.600 -0.180 0.000 0.985 23 E CA 0.923 57.147 56.400 -0.292 0.000 0.814 23 E CB -0.075 29.441 29.700 -0.307 0.000 0.752 23 E HN 0.361 nan 8.360 nan 0.000 0.466 24 A N 1.392 124.126 122.820 -0.143 0.000 1.930 24 A HA -0.036 4.308 4.320 0.040 0.000 0.217 24 A C 2.398 179.879 177.584 -0.172 0.000 1.175 24 A CA 1.765 53.738 52.037 -0.106 0.000 0.627 24 A CB -0.430 18.556 19.000 -0.023 0.000 0.815 24 A HN 0.255 nan 8.150 nan 0.000 0.443 25 A N -0.046 122.672 122.820 -0.170 0.000 1.898 25 A HA 0.189 4.533 4.320 0.040 0.000 0.216 25 A C 2.511 179.926 177.584 -0.282 0.000 1.181 25 A CA 1.999 53.836 52.037 -0.334 0.000 0.620 25 A CB -1.038 17.860 19.000 -0.170 0.000 0.819 25 A HN 1.023 nan 8.150 nan 0.000 0.442 26 A N -0.050 122.652 122.820 -0.197 0.000 1.908 26 A HA 0.126 4.470 4.320 0.040 0.000 0.218 26 A C 2.518 180.018 177.584 -0.139 0.000 1.181 26 A CA 2.251 54.192 52.037 -0.160 0.000 0.627 26 A CB -1.069 17.850 19.000 -0.135 0.000 0.818 26 A HN 1.045 nan 8.150 nan 0.000 0.445 27 A N -0.089 122.650 122.820 -0.135 0.000 1.858 27 A HA 0.131 4.475 4.320 0.040 0.000 0.216 27 A C 2.566 180.082 177.584 -0.113 0.000 1.190 27 A CA 2.381 54.356 52.037 -0.105 0.000 0.617 27 A CB -1.226 17.717 19.000 -0.095 0.000 0.827 27 A HN 1.128 nan 8.150 nan 0.000 0.443 28 A N -0.712 122.008 122.820 -0.167 0.000 1.883 28 A HA -0.078 4.266 4.320 0.040 0.000 0.217 28 A C 2.062 179.544 177.584 -0.169 0.000 1.186 28 A CA 1.889 53.817 52.037 -0.182 0.000 0.624 28 A CB -0.673 18.160 19.000 -0.279 0.000 0.822 28 A HN 0.411 nan 8.150 nan 0.000 0.444 29 L N -0.298 120.775 121.223 -0.250 0.000 2.046 29 L HA -0.155 4.209 4.340 0.040 0.000 0.208 29 L C 2.422 179.322 176.870 0.049 0.000 1.077 29 L CA 2.099 56.781 54.840 -0.264 0.000 0.747 29 L CB -0.583 41.218 42.059 -0.430 0.000 0.896 29 L HN 0.350 nan 8.230 nan 0.000 0.432 30 K N -0.611 119.793 120.400 0.007 0.000 2.057 30 K HA -0.169 4.175 4.320 0.040 0.000 0.207 30 K C 2.058 178.685 176.600 0.044 0.000 1.049 30 K CA 1.201 57.515 56.287 0.044 0.000 0.931 30 K CB -0.128 32.372 32.500 -0.001 0.000 0.714 30 K HN 0.215 nan 8.250 nan 0.000 0.440 31 K N 0.535 120.943 120.400 0.013 0.000 2.280 31 K HA -0.086 4.258 4.320 0.040 0.000 0.202 31 K C 1.419 178.043 176.600 0.039 0.000 1.047 31 K CA 0.870 57.163 56.287 0.010 0.000 0.942 31 K CB 0.182 32.673 32.500 -0.014 0.000 0.739 31 K HN -0.046 nan 8.250 nan 0.000 0.457 32 K N -0.515 119.943 120.400 0.097 0.000 2.374 32 K HA 0.068 4.412 4.320 0.040 0.000 0.196 32 K C 0.567 177.244 176.600 0.128 0.000 1.023 32 K CA 0.510 56.886 56.287 0.148 0.000 1.103 32 K CB 1.136 33.795 32.500 0.265 0.000 0.848 32 K HN 0.331 nan 8.250 nan 0.000 0.528 33 G N 1.315 110.173 108.800 0.097 0.000 2.165 33 G HA2 -0.208 3.776 3.960 0.040 0.000 0.226 33 G HA3 -0.208 3.776 3.960 0.040 0.000 0.226 33 G C -0.697 174.178 174.900 -0.042 0.000 1.035 33 G CA -0.342 44.758 45.100 0.001 0.000 0.744 33 G HN 0.164 nan 8.290 nan 0.000 0.501 34 W N 0.287 121.536 121.300 -0.084 0.000 2.438 34 W HA 0.596 5.281 4.660 0.042 0.000 0.324 34 W C 0.594 177.066 176.519 -0.080 0.000 1.119 34 W CA -0.746 56.542 57.345 -0.095 0.000 1.221 34 W CB 1.018 30.416 29.460 -0.104 0.000 1.253 34 W HN 0.232 nan 8.180 nan 0.000 0.555 35 E N 2.454 122.743 120.200 0.149 0.000 2.089 35 E HA 0.309 4.683 4.350 0.040 0.000 0.284 35 E C -1.220 175.451 176.600 0.117 0.000 1.023 35 E CA -0.254 56.195 56.400 0.082 0.000 0.819 35 E CB 0.633 30.347 29.700 0.023 0.000 1.076 35 E HN 0.226 nan 8.360 nan 0.000 0.396 36 V N 5.728 125.686 119.914 0.073 0.000 2.350 36 V HA 0.228 4.372 4.120 0.040 0.000 0.276 36 V C 0.036 176.138 176.094 0.013 0.000 1.028 36 V CA -0.681 61.640 62.300 0.034 0.000 0.860 36 V CB 1.266 33.083 31.823 -0.011 0.000 0.990 36 V HN 0.474 nan 8.190 nan 0.000 0.453 37 V N 4.843 124.765 119.914 0.013 0.000 2.547 37 V HA 0.511 4.655 4.120 0.040 0.000 0.299 37 V C 0.028 176.111 176.094 -0.019 0.000 1.040 37 V CA -0.603 61.703 62.300 0.010 0.000 0.913 37 V CB 2.042 33.885 31.823 0.033 0.000 0.992 37 V HN 0.915 nan 8.190 nan 0.000 0.449 38 E N 1.174 121.363 120.200 -0.019 0.000 2.299 38 E HA 0.669 5.043 4.350 0.040 0.000 0.260 38 E C -0.987 175.588 176.600 -0.041 0.000 0.944 38 E CA -0.611 55.761 56.400 -0.048 0.000 0.815 38 E CB 2.083 31.758 29.700 -0.041 0.000 1.252 38 E HN 0.527 nan 8.360 nan 0.000 0.418 39 S N 1.278 116.923 115.700 -0.092 0.000 2.440 39 S HA 0.053 4.547 4.470 0.040 0.000 0.142 39 S C -1.433 173.087 174.600 -0.133 0.000 1.578 39 S CA -0.542 57.590 58.200 -0.112 0.000 1.260 39 S CB 0.256 63.329 63.200 -0.211 0.000 1.407 39 S HN 0.426 nan 8.310 nan 0.000 0.392 40 D N 3.382 123.764 120.400 -0.029 0.000 2.498 40 D HA 0.140 4.804 4.640 0.040 0.000 0.229 40 D C 1.534 177.865 176.300 0.053 0.000 1.188 40 D CA -0.205 53.815 54.000 0.034 0.000 1.028 40 D CB 0.083 40.946 40.800 0.106 0.000 1.087 40 D HN 0.450 nan 8.370 nan 0.000 0.510 41 L N 2.415 123.621 121.223 -0.028 0.000 2.064 41 L HA -0.301 4.063 4.340 0.040 0.000 0.216 41 L C 1.700 178.614 176.870 0.073 0.000 1.077 41 L CA 1.455 56.278 54.840 -0.029 0.000 0.766 41 L CB -0.575 41.381 42.059 -0.172 0.000 0.890 41 L HN 0.461 nan 8.230 nan 0.000 0.435 42 Y N -0.467 119.868 120.300 0.059 0.000 2.263 42 Y HA -0.144 4.427 4.550 0.036 0.000 0.292 42 Y C 2.604 178.546 175.900 0.070 0.000 1.130 42 Y CA 1.222 59.364 58.100 0.069 0.000 1.179 42 Y CB -0.335 38.158 38.460 0.055 0.000 0.998 42 Y HN 0.121 nan 8.280 nan 0.000 0.532 43 A N -0.312 122.644 122.820 0.227 0.000 2.014 43 A HA -0.144 4.200 4.320 0.040 0.000 0.218 43 A C 1.966 179.625 177.584 0.125 0.000 1.163 43 A CA 1.506 53.633 52.037 0.150 0.000 0.652 43 A CB -0.675 18.401 19.000 0.128 0.000 0.808 43 A HN 0.469 nan 8.150 nan 0.000 0.449 44 M N -1.280 118.402 119.600 0.136 0.000 2.561 44 M HA 0.112 4.616 4.480 0.040 0.000 0.238 44 M C 0.660 177.044 176.300 0.140 0.000 1.131 44 M CA 0.341 55.726 55.300 0.142 0.000 1.046 44 M CB -0.225 32.485 32.600 0.184 0.000 1.532 44 M HN 0.377 nan 8.290 nan 0.000 0.497 45 N N 1.242 120.015 118.700 0.122 0.000 2.727 45 N HA -0.224 4.540 4.740 0.040 0.000 0.249 45 N C -0.694 174.862 175.510 0.076 0.000 1.048 45 N CA 0.192 53.287 53.050 0.075 0.000 0.714 45 N CB -1.323 37.194 38.487 0.051 0.000 0.959 45 N HN 0.384 nan 8.380 nan 0.000 0.544 46 F N 1.345 121.280 119.950 -0.024 0.000 2.607 46 F HA 0.087 4.636 4.527 0.036 0.000 0.374 46 F C 1.173 176.955 175.800 -0.030 0.000 1.104 46 F CA 0.170 58.168 58.000 -0.003 0.000 1.296 46 F CB 0.321 39.340 39.000 0.033 0.000 1.085 46 F HN 0.257 nan 8.300 nan 0.000 0.584 47 N N 7.585 125.845 118.700 -0.733 0.000 2.414 47 N HA 0.223 4.987 4.740 0.040 0.000 0.256 47 N C -2.037 173.197 175.510 -0.461 0.000 1.029 47 N CA -1.669 51.101 53.050 -0.467 0.000 0.948 47 N CB 1.323 39.576 38.487 -0.390 0.000 1.102 47 N HN 0.331 nan 8.380 nan 0.000 0.496 48 P HA 0.110 nan 4.420 nan 0.000 0.245 48 P C 0.078 177.379 177.300 0.002 0.000 1.203 48 P CA 0.250 63.392 63.100 0.070 0.000 0.792 48 P CB 0.411 32.166 31.700 0.091 0.000 0.997 49 I N 2.967 123.504 120.570 -0.054 0.000 2.396 49 I HA 0.144 4.338 4.170 0.040 0.000 0.289 49 I C 1.239 177.317 176.117 -0.065 0.000 1.056 49 I CA -1.615 59.652 61.300 -0.055 0.000 1.365 49 I CB -0.086 37.883 38.000 -0.052 0.000 1.407 49 I HN -0.080 nan 8.210 nan 0.000 0.509 50 I N 3.163 123.673 120.570 -0.099 0.000 2.575 50 I HA 0.608 4.802 4.170 0.040 0.000 0.285 50 I C 0.340 176.433 176.117 -0.040 0.000 1.085 50 I CA 0.336 61.547 61.300 -0.148 0.000 1.403 50 I CB 1.406 39.064 38.000 -0.570 0.000 1.409 50 I HN 0.554 nan 8.210 nan 0.000 0.557 51 S N 2.757 118.556 115.700 0.166 0.000 2.636 51 S HA 0.352 4.846 4.470 0.040 0.000 0.266 51 S C 0.557 175.264 174.600 0.179 0.000 1.147 51 S CA -0.961 57.328 58.200 0.149 0.000 0.815 51 S CB 1.489 64.694 63.200 0.008 0.000 1.119 51 S HN 0.818 nan 8.310 nan 0.000 0.470 52 R N 1.251 121.627 120.500 -0.207 0.000 2.249 52 R HA -0.009 4.355 4.340 0.040 0.000 0.230 52 R C 0.979 177.182 176.300 -0.161 0.000 1.121 52 R CA 0.734 56.529 56.100 -0.508 0.000 0.997 52 R CB -0.368 29.390 30.300 -0.903 0.000 0.867 52 R HN 0.329 nan 8.270 nan 0.000 0.465 53 K N 1.173 121.526 120.400 -0.079 0.000 2.288 53 K HA -0.071 4.273 4.320 0.040 0.000 0.201 53 K C 1.068 177.670 176.600 0.004 0.000 1.048 53 K CA 0.827 57.088 56.287 -0.044 0.000 0.956 53 K CB -0.047 32.426 32.500 -0.045 0.000 0.746 53 K HN 0.207 nan 8.250 nan 0.000 0.461 54 D N 0.855 121.296 120.400 0.070 0.000 2.309 54 D HA -0.079 4.585 4.640 0.040 0.000 0.212 54 D C 0.275 176.609 176.300 0.057 0.000 0.968 54 D CA 0.748 54.804 54.000 0.095 0.000 0.882 54 D CB -0.038 40.902 40.800 0.233 0.000 0.918 54 D HN 0.154 nan 8.370 nan 0.000 0.503 55 I N 0.843 121.437 120.570 0.042 0.000 2.306 55 I HA 0.043 4.237 4.170 0.040 0.000 0.288 55 I C 0.532 176.654 176.117 0.007 0.000 1.036 55 I CA -0.249 61.072 61.300 0.035 0.000 1.221 55 I CB 1.370 39.405 38.000 0.059 0.000 1.385 55 I HN -0.254 nan 8.210 nan 0.000 0.472 56 T N 2.482 117.048 114.554 0.021 0.000 3.945 56 T HA 0.735 5.110 4.350 0.040 0.000 0.306 56 T C 0.344 175.000 174.700 -0.075 0.000 1.475 56 T CA -0.231 61.865 62.100 -0.006 0.000 1.177 56 T CB -0.360 68.523 68.868 0.025 0.000 1.272 56 T HN 0.858 nan 8.240 nan 0.000 0.930 57 G N 1.435 110.157 108.800 -0.131 0.000 2.356 57 G HA2 0.315 4.299 3.960 0.040 0.000 0.281 57 G HA3 0.315 4.299 3.960 0.040 0.000 0.281 57 G C -1.629 173.168 174.900 -0.172 0.000 1.246 57 G CA -1.133 43.811 45.100 -0.261 0.000 0.889 57 G HN 0.400 nan 8.290 nan 0.000 0.486 58 K N 0.385 120.670 120.400 -0.191 0.000 2.249 58 K HA 0.475 4.819 4.320 0.040 0.000 0.280 58 K C -0.296 176.276 176.600 -0.046 0.000 1.033 58 K CA -0.230 56.000 56.287 -0.095 0.000 0.946 58 K CB 1.312 33.762 32.500 -0.083 0.000 1.005 58 K HN 0.301 nan 8.250 nan 0.000 0.469 59 L N 3.169 124.393 121.223 0.001 0.000 2.350 59 L HA 0.186 4.550 4.340 0.040 0.000 0.275 59 L C 1.744 178.640 176.870 0.044 0.000 1.099 59 L CA -0.306 54.570 54.840 0.060 0.000 0.808 59 L CB 0.806 42.946 42.059 0.134 0.000 1.149 59 L HN 0.606 nan 8.230 nan 0.000 0.442 60 K N 0.932 121.357 120.400 0.041 0.000 2.147 60 K HA -0.135 4.209 4.320 0.040 0.000 0.205 60 K C -0.101 176.515 176.600 0.027 0.000 1.049 60 K CA 1.378 57.678 56.287 0.022 0.000 0.936 60 K CB 0.248 32.752 32.500 0.007 0.000 0.722 60 K HN 0.614 nan 8.250 nan 0.000 0.446 61 D N -0.687 119.743 120.400 0.050 0.000 2.586 61 D HA 0.185 4.849 4.640 0.040 0.000 0.254 61 D C -2.281 174.082 176.300 0.106 0.000 1.248 61 D CA -1.738 52.295 54.000 0.054 0.000 0.843 61 D CB 1.517 42.335 40.800 0.030 0.000 1.332 61 D HN -0.113 nan 8.370 nan 0.000 0.523 62 P HA -0.051 nan 4.420 nan 0.000 0.220 62 P C 1.157 178.509 177.300 0.086 0.000 1.148 62 P CA 0.809 63.964 63.100 0.092 0.000 0.803 62 P CB 0.443 32.166 31.700 0.038 0.000 0.782 63 A N -0.684 122.175 122.820 0.065 0.000 1.873 63 A HA -0.102 4.242 4.320 0.040 0.000 0.215 63 A C 1.150 178.779 177.584 0.075 0.000 1.186 63 A CA 1.406 53.475 52.037 0.054 0.000 0.616 63 A CB -1.209 17.812 19.000 0.036 0.000 0.823 63 A HN 0.196 nan 8.150 nan 0.000 0.442 64 N N -0.881 117.868 118.700 0.082 0.000 2.898 64 N HA 0.391 5.155 4.740 0.040 0.000 0.245 64 N C -1.118 174.459 175.510 0.113 0.000 1.185 64 N CA -0.275 52.825 53.050 0.082 0.000 0.879 64 N CB 0.492 39.003 38.487 0.039 0.000 1.157 64 N HN 0.377 nan 8.380 nan 0.000 0.503 65 F N 1.516 121.477 119.950 0.018 0.000 2.472 65 F HA 0.208 4.758 4.527 0.038 0.000 0.364 65 F C 0.142 175.969 175.800 0.044 0.000 1.090 65 F CA 0.008 58.024 58.000 0.026 0.000 1.188 65 F CB 0.499 39.519 39.000 0.033 0.000 1.105 65 F HN 0.267 nan 8.300 nan 0.000 0.536 66 Q N 5.942 125.328 119.800 -0.690 0.000 2.363 66 Q HA 0.109 4.473 4.340 0.040 0.000 0.265 66 Q C 0.044 175.599 176.000 -0.742 0.000 1.032 66 Q CA -0.601 54.899 55.803 -0.505 0.000 0.746 66 Q CB 1.298 29.895 28.738 -0.236 0.000 1.237 66 Q HN 0.904 nan 8.270 nan 0.000 0.475 67 Y N 5.735 125.600 120.300 -0.726 0.000 2.069 67 Y HA -0.241 4.337 4.550 0.047 0.000 0.278 67 Y C -0.820 174.966 175.900 -0.191 0.000 1.175 67 Y CA 2.551 60.404 58.100 -0.412 0.000 1.134 67 Y CB -0.430 38.004 38.460 -0.044 0.000 0.965 67 Y HN 0.611 nan 8.280 nan 0.000 0.498 68 P HA -0.284 nan 4.420 nan 0.000 0.214 68 P C 1.288 178.552 177.300 -0.060 0.000 1.163 68 P CA 2.711 65.851 63.100 0.067 0.000 0.889 68 P CB -0.376 31.373 31.700 0.082 0.000 0.790 69 A N 0.245 122.994 122.820 -0.117 0.000 1.873 69 A HA -0.169 4.175 4.320 0.040 0.000 0.215 69 A C 2.277 179.771 177.584 -0.149 0.000 1.186 69 A CA 1.438 53.404 52.037 -0.118 0.000 0.616 69 A CB -1.024 17.906 19.000 -0.117 0.000 0.823 69 A HN 0.096 nan 8.150 nan 0.000 0.442 70 E N 0.617 120.663 120.200 -0.258 0.000 2.072 70 E HA -0.147 4.227 4.350 0.040 0.000 0.191 70 E C 2.461 178.949 176.600 -0.186 0.000 0.985 70 E CA 1.578 57.849 56.400 -0.214 0.000 0.801 70 E CB -0.581 28.937 29.700 -0.303 0.000 0.750 70 E HN 0.762 nan 8.360 nan 0.000 0.452 71 S N 0.622 116.121 115.700 -0.336 0.000 2.402 71 S HA -0.083 4.411 4.470 0.040 0.000 0.229 71 S C 2.280 176.831 174.600 -0.081 0.000 1.021 71 S CA 1.021 59.042 58.200 -0.298 0.000 0.974 71 S CB -0.527 62.368 63.200 -0.509 0.000 0.800 71 S HN 0.028 nan 8.310 nan 0.000 0.484 72 V N 1.361 121.237 119.914 -0.063 0.000 2.323 72 V HA -0.042 4.102 4.120 0.040 0.000 0.244 72 V C 2.518 178.648 176.094 0.060 0.000 1.041 72 V CA 1.507 63.810 62.300 0.006 0.000 1.025 72 V CB -0.770 31.035 31.823 -0.029 0.000 0.656 72 V HN 0.362 nan 8.190 nan 0.000 0.451 73 L N 0.350 121.581 121.223 0.013 0.000 2.046 73 L HA -0.121 4.243 4.340 0.040 0.000 0.208 73 L C 2.559 179.455 176.870 0.043 0.000 1.077 73 L CA 2.215 57.069 54.840 0.023 0.000 0.747 73 L CB -0.869 41.196 42.059 0.010 0.000 0.896 73 L HN 0.281 nan 8.230 nan 0.000 0.432 74 A N -1.556 121.294 122.820 0.051 0.000 1.908 74 A HA -0.315 4.029 4.320 0.040 0.000 0.218 74 A C 2.283 179.892 177.584 0.042 0.000 1.181 74 A CA 1.962 54.048 52.037 0.081 0.000 0.627 74 A CB -1.095 17.945 19.000 0.067 0.000 0.818 74 A HN 0.566 nan 8.150 nan 0.000 0.445 75 Y N 0.450 120.718 120.300 -0.054 0.000 2.145 75 Y HA -0.169 4.407 4.550 0.044 0.000 0.286 75 Y C 2.216 178.073 175.900 -0.073 0.000 1.145 75 Y CA 2.321 60.379 58.100 -0.070 0.000 1.148 75 Y CB -0.271 38.151 38.460 -0.063 0.000 0.981 75 Y HN 0.195 nan 8.280 nan 0.000 0.507 76 K N 0.731 121.067 120.400 -0.107 0.000 2.063 76 K HA -0.162 4.182 4.320 0.040 0.000 0.208 76 K C 1.709 178.169 176.600 -0.233 0.000 1.048 76 K CA 2.187 58.366 56.287 -0.180 0.000 0.928 76 K CB -0.208 32.274 32.500 -0.031 0.000 0.713 76 K HN 0.546 nan 8.250 nan 0.000 0.442 77 E N -1.200 118.883 120.200 -0.195 0.000 2.479 77 E HA 0.141 4.515 4.350 0.040 0.000 0.193 77 E C 0.296 176.591 176.600 -0.507 0.000 1.049 77 E CA 0.335 56.565 56.400 -0.284 0.000 0.870 77 E CB 0.424 30.024 29.700 -0.167 0.000 0.944 77 E HN 0.389 nan 8.360 nan 0.000 0.492 78 G N 2.213 110.773 108.800 -0.400 0.000 2.225 78 G HA2 -0.253 3.731 3.960 0.040 0.000 0.264 78 G HA3 -0.253 3.731 3.960 0.040 0.000 0.264 78 G C 0.012 174.713 174.900 -0.331 0.000 1.060 78 G CA -0.039 44.849 45.100 -0.354 0.000 0.833 78 G HN 0.389 nan 8.290 nan 0.000 0.498 79 H N -0.732 118.303 119.070 -0.058 0.000 2.472 79 H HA 0.351 4.930 4.556 0.039 0.000 0.287 79 H C 1.218 176.533 175.328 -0.020 0.000 1.112 79 H CA -0.280 55.748 56.048 -0.034 0.000 1.021 79 H CB 0.189 29.935 29.762 -0.026 0.000 1.635 79 H HN 0.393 nan 8.280 nan 0.000 0.559 80 L N 0.623 121.885 121.223 0.066 0.000 2.357 80 L HA 0.174 4.538 4.340 0.040 0.000 0.273 80 L C 0.978 177.872 176.870 0.040 0.000 1.080 80 L CA -0.474 54.397 54.840 0.052 0.000 0.803 80 L CB 1.286 43.373 42.059 0.045 0.000 1.174 80 L HN 0.099 nan 8.230 nan 0.000 0.443 81 S N 2.611 118.333 115.700 0.037 0.000 2.563 81 S HA 0.020 4.514 4.470 0.040 0.000 0.294 81 S C -1.476 173.136 174.600 0.021 0.000 1.279 81 S CA -0.956 57.257 58.200 0.023 0.000 1.069 81 S CB 0.735 63.942 63.200 0.012 0.000 0.828 81 S HN 0.381 nan 8.310 nan 0.000 0.497 82 P HA -0.162 nan 4.420 nan 0.000 0.217 82 P C 0.969 178.292 177.300 0.038 0.000 1.148 82 P CA 1.291 64.405 63.100 0.023 0.000 0.834 82 P CB -0.027 31.685 31.700 0.020 0.000 0.783 83 D N -0.908 119.514 120.400 0.037 0.000 2.224 83 D HA -0.102 4.562 4.640 0.040 0.000 0.205 83 D C 1.915 178.292 176.300 0.128 0.000 0.965 83 D CA 0.846 54.892 54.000 0.077 0.000 0.852 83 D CB -1.057 39.758 40.800 0.024 0.000 0.947 83 D HN 0.222 nan 8.370 nan 0.000 0.494 84 I N 0.420 121.036 120.570 0.077 0.000 2.277 84 I HA -0.184 4.010 4.170 0.040 0.000 0.243 84 I C 2.426 178.558 176.117 0.026 0.000 1.094 84 I CA 0.436 61.780 61.300 0.074 0.000 1.393 84 I CB 0.096 38.124 38.000 0.047 0.000 1.078 84 I HN -0.129 nan 8.210 nan 0.000 0.417 85 V N 1.085 121.007 119.914 0.014 0.000 2.594 85 V HA -0.280 3.864 4.120 0.040 0.000 0.253 85 V C 2.609 178.714 176.094 0.018 0.000 1.069 85 V CA 1.859 64.151 62.300 -0.013 0.000 1.082 85 V CB -0.932 30.887 31.823 -0.008 0.000 0.680 85 V HN 0.482 nan 8.190 nan 0.000 0.469 86 A N -0.548 122.308 122.820 0.060 0.000 1.929 86 A HA -0.138 4.206 4.320 0.040 0.000 0.216 86 A C 2.213 179.870 177.584 0.120 0.000 1.176 86 A CA 1.304 53.393 52.037 0.088 0.000 0.628 86 A CB -0.296 18.767 19.000 0.104 0.000 0.816 86 A HN 0.493 nan 8.150 nan 0.000 0.444 87 E N 0.139 120.425 120.200 0.143 0.000 2.107 87 E HA -0.163 4.211 4.350 0.040 0.000 0.191 87 E C 2.124 178.835 176.600 0.185 0.000 0.982 87 E CA 1.073 57.591 56.400 0.198 0.000 0.809 87 E CB -0.402 29.406 29.700 0.180 0.000 0.756 87 E HN 0.763 nan 8.360 nan 0.000 0.459 88 Q N 0.520 120.361 119.800 0.068 0.000 2.167 88 Q HA -0.106 4.258 4.340 0.040 0.000 0.202 88 Q C 2.038 178.153 176.000 0.192 0.000 0.970 88 Q CA 1.039 56.864 55.803 0.037 0.000 0.855 88 Q CB -0.074 28.375 28.738 -0.481 0.000 0.911 88 Q HN 0.121 nan 8.270 nan 0.000 0.438 89 K N 0.750 121.226 120.400 0.126 0.000 2.148 89 K HA -0.125 4.219 4.320 0.040 0.000 0.204 89 K C 1.907 178.603 176.600 0.161 0.000 1.050 89 K CA 1.043 57.413 56.287 0.138 0.000 0.942 89 K CB 0.145 32.700 32.500 0.091 0.000 0.724 89 K HN 0.024 nan 8.250 nan 0.000 0.446 90 K N 0.577 121.081 120.400 0.172 0.000 2.025 90 K HA -0.072 4.272 4.320 0.040 0.000 0.207 90 K C 1.990 178.702 176.600 0.186 0.000 1.049 90 K CA 1.016 57.402 56.287 0.164 0.000 0.933 90 K CB -0.067 32.536 32.500 0.172 0.000 0.714 90 K HN 0.032 nan 8.250 nan 0.000 0.438 91 L N 1.156 122.534 121.223 0.258 0.000 1.989 91 L HA -0.248 4.116 4.340 0.040 0.000 0.211 91 L C 2.342 179.301 176.870 0.148 0.000 1.071 91 L CA 1.485 56.461 54.840 0.227 0.000 0.749 91 L CB -0.311 41.944 42.059 0.328 0.000 0.890 91 L HN 0.281 nan 8.230 nan 0.000 0.431 92 E N -0.454 119.892 120.200 0.245 0.000 2.130 92 E HA -0.274 4.100 4.350 0.040 0.000 0.196 92 E C 2.027 178.707 176.600 0.133 0.000 0.998 92 E CA 1.358 57.886 56.400 0.213 0.000 0.806 92 E CB -0.114 29.748 29.700 0.270 0.000 0.738 92 E HN 0.539 nan 8.360 nan 0.000 0.459 93 A N 0.656 123.549 122.820 0.122 0.000 2.132 93 A HA 0.294 4.638 4.320 0.040 0.000 0.213 93 A C 1.116 178.748 177.584 0.080 0.000 1.154 93 A CA 0.467 52.555 52.037 0.086 0.000 0.753 93 A CB 0.145 19.190 19.000 0.075 0.000 0.826 93 A HN 0.206 nan 8.150 nan 0.000 0.469 94 A N 0.035 122.916 122.820 0.102 0.000 2.401 94 A HA 0.438 4.782 4.320 0.040 0.000 0.259 94 A C 0.382 178.056 177.584 0.149 0.000 1.103 94 A CA -0.110 52.001 52.037 0.122 0.000 0.789 94 A CB 0.297 19.376 19.000 0.132 0.000 1.035 94 A HN 0.317 nan 8.150 nan 0.000 0.491 95 D N 0.388 120.898 120.400 0.184 0.000 2.338 95 D HA 0.089 4.753 4.640 0.040 0.000 0.224 95 D C -0.063 176.523 176.300 0.476 0.000 0.967 95 D CA 0.787 54.936 54.000 0.249 0.000 0.896 95 D CB 0.289 41.080 40.800 -0.015 0.000 1.028 95 D HN 0.396 nan 8.370 nan 0.000 0.493 96 L N 1.186 122.666 121.223 0.429 0.000 2.362 96 L HA 0.408 4.772 4.340 0.040 0.000 0.275 96 L C -1.296 175.687 176.870 0.188 0.000 0.998 96 L CA -0.665 54.412 54.840 0.394 0.000 0.820 96 L CB 2.231 44.483 42.059 0.322 0.000 1.270 96 L HN -0.340 nan 8.230 nan 0.000 0.415 97 V N 6.540 126.536 119.914 0.136 0.000 2.407 97 V HA 0.484 4.628 4.120 0.040 0.000 0.291 97 V C -0.046 175.942 176.094 -0.177 0.000 1.018 97 V CA -0.390 61.868 62.300 -0.071 0.000 0.842 97 V CB 1.394 33.175 31.823 -0.070 0.000 0.996 97 V HN 0.626 nan 8.190 nan 0.000 0.426 98 I N 4.936 125.348 120.570 -0.264 0.000 2.359 98 I HA 0.463 4.657 4.170 0.040 0.000 0.294 98 I C -0.927 174.987 176.117 -0.338 0.000 0.987 98 I CA -0.236 60.974 61.300 -0.150 0.000 1.225 98 I CB 1.452 39.432 38.000 -0.032 0.000 1.366 98 I HN 0.427 nan 8.210 nan 0.000 0.466 99 F N 4.634 124.605 119.950 0.034 0.000 2.347 99 F HA 0.346 4.914 4.527 0.068 0.000 0.366 99 F C 0.248 176.109 175.800 0.102 0.000 1.107 99 F CA -0.643 57.401 58.000 0.073 0.000 1.058 99 F CB 1.247 40.363 39.000 0.192 0.000 1.236 99 F HN 0.373 nan 8.300 nan 0.000 0.456 100 Q N 5.691 125.595 119.800 0.174 0.000 2.340 100 Q HA 0.628 4.992 4.340 0.040 0.000 0.259 100 Q C -1.366 174.749 176.000 0.192 0.000 0.964 100 Q CA -0.418 55.414 55.803 0.048 0.000 0.900 100 Q CB 0.719 29.445 28.738 -0.020 0.000 1.228 100 Q HN 0.508 nan 8.270 nan 0.000 0.449 101 F N 1.688 121.636 119.950 -0.002 0.000 2.719 101 F HA 0.794 5.354 4.527 0.056 0.000 0.309 101 F C -3.036 172.766 175.800 0.004 0.000 1.138 101 F CA -2.339 55.678 58.000 0.027 0.000 0.943 101 F CB 1.067 40.084 39.000 0.029 0.000 1.304 101 F HN 0.309 nan 8.300 nan 0.000 0.445 102 P HA 0.295 nan 4.420 nan 0.000 0.290 102 P C -0.857 176.539 177.300 0.159 0.000 1.276 102 P CA -0.300 62.844 63.100 0.073 0.000 0.808 102 P CB 1.914 33.685 31.700 0.118 0.000 0.966 103 L N 3.503 124.719 121.223 -0.011 0.000 2.584 103 L HA 0.028 4.392 4.340 0.040 0.000 0.272 103 L C 0.088 176.941 176.870 -0.028 0.000 1.195 103 L CA 1.289 56.136 54.840 0.011 0.000 0.920 103 L CB -0.593 41.361 42.059 -0.174 0.000 1.173 103 L HN 0.319 nan 8.230 nan 0.000 0.489 104 Q N 5.309 125.134 119.800 0.041 0.000 2.320 104 Q HA 0.152 4.516 4.340 0.040 0.000 0.268 104 Q C -1.111 174.962 176.000 0.122 0.000 1.023 104 Q CA -0.625 55.179 55.803 0.002 0.000 0.744 104 Q CB 0.886 29.676 28.738 0.087 0.000 1.246 104 Q HN 0.787 nan 8.270 nan 0.000 0.462 105 W N 2.961 124.248 121.300 -0.022 0.000 6.199 105 W HA -0.272 4.391 4.660 0.006 0.000 0.416 105 W C -0.580 176.089 176.519 0.249 0.000 1.636 105 W CA 0.004 57.413 57.345 0.107 0.000 1.040 105 W CB -1.778 27.764 29.460 0.136 0.000 2.854 105 W HN 0.845 nan 8.180 nan 0.000 1.467 106 F N -1.047 119.008 119.950 0.175 0.000 3.079 106 F HA -0.196 4.333 4.527 0.002 0.000 0.274 106 F C 1.216 177.098 175.800 0.137 0.000 0.940 106 F CA 1.464 59.548 58.000 0.140 0.000 0.932 106 F CB -1.537 37.564 39.000 0.168 0.000 0.891 106 F HN 0.377 nan 8.300 nan 0.000 0.722 107 G N -1.612 107.323 108.800 0.225 0.000 2.570 107 G HA2 0.536 4.521 3.960 0.040 0.000 0.310 107 G HA3 0.536 4.521 3.960 0.040 0.000 0.310 107 G C -1.325 173.646 174.900 0.119 0.000 1.266 107 G CA -0.307 44.897 45.100 0.173 0.000 0.825 107 G HN 0.071 nan 8.290 nan 0.000 0.483 108 V N 2.032 121.937 119.914 -0.016 0.000 2.686 108 V HA 0.467 4.611 4.120 0.040 0.000 0.295 108 V C -1.768 174.256 176.094 -0.117 0.000 1.057 108 V CA -1.206 60.932 62.300 -0.269 0.000 1.012 108 V CB 1.603 33.202 31.823 -0.375 0.000 1.006 108 V HN 0.546 nan 8.190 nan 0.000 0.477 109 P HA 0.099 nan 4.420 nan 0.000 0.266 109 P C 0.430 177.721 177.300 -0.016 0.000 1.195 109 P CA 0.157 63.253 63.100 -0.007 0.000 0.768 109 P CB 0.591 32.309 31.700 0.030 0.000 0.838 110 A N 3.534 126.372 122.820 0.031 0.000 1.958 110 A HA -0.233 4.111 4.320 0.040 0.000 0.221 110 A C 2.000 179.585 177.584 0.002 0.000 1.178 110 A CA 1.704 53.755 52.037 0.023 0.000 0.642 110 A CB -1.507 17.514 19.000 0.035 0.000 0.816 110 A HN 0.678 nan 8.150 nan 0.000 0.453 111 I N -1.147 119.407 120.570 -0.028 0.000 2.493 111 I HA -0.136 4.058 4.170 0.040 0.000 0.254 111 I C 2.205 178.296 176.117 -0.044 0.000 1.160 111 I CA 0.889 62.160 61.300 -0.048 0.000 1.445 111 I CB 0.008 37.882 38.000 -0.210 0.000 1.086 111 I HN 0.415 nan 8.210 nan 0.000 0.433 112 L N 0.323 121.472 121.223 -0.123 0.000 2.162 112 L HA -0.159 4.205 4.340 0.040 0.000 0.205 112 L C 2.414 179.150 176.870 -0.223 0.000 1.086 112 L CA 1.076 55.751 54.840 -0.275 0.000 0.778 112 L CB -0.278 41.553 42.059 -0.380 0.000 0.928 112 L HN 0.146 nan 8.230 nan 0.000 0.446 113 K N 0.424 120.804 120.400 -0.033 0.000 2.097 113 K HA -0.111 4.233 4.320 0.040 0.000 0.206 113 K C 1.770 178.447 176.600 0.128 0.000 1.049 113 K CA 1.616 57.985 56.287 0.137 0.000 0.933 113 K CB -0.671 31.876 32.500 0.079 0.000 0.717 113 K HN 0.305 nan 8.250 nan 0.000 0.442 114 G N -0.915 107.941 108.800 0.093 0.000 2.534 114 G HA2 -0.220 3.764 3.960 0.040 0.000 0.217 114 G HA3 -0.220 3.764 3.960 0.040 0.000 0.217 114 G C 1.341 176.373 174.900 0.220 0.000 1.128 114 G CA 0.471 45.649 45.100 0.130 0.000 0.784 114 G HN 0.507 nan 8.290 nan 0.000 0.542 115 W N 0.673 121.927 121.300 -0.077 0.000 2.409 115 W HA 0.130 4.805 4.660 0.024 0.000 0.299 115 W C 1.950 178.313 176.519 -0.259 0.000 1.203 115 W CA 0.799 58.005 57.345 -0.232 0.000 1.298 115 W CB -0.122 28.941 29.460 -0.660 0.000 1.127 115 W HN 0.117 nan 8.180 nan 0.000 0.528 116 F N 1.167 121.103 119.950 -0.024 0.000 2.113 116 F HA -0.147 4.397 4.527 0.029 0.000 0.297 116 F C 2.297 177.971 175.800 -0.210 0.000 1.103 116 F CA 2.019 59.781 58.000 -0.397 0.000 1.248 116 F CB -1.268 37.564 39.000 -0.280 0.000 0.999 116 F HN -0.069 nan 8.300 nan 0.000 0.475 117 E N -0.366 119.912 120.200 0.131 0.000 2.204 117 E HA -0.172 4.202 4.350 0.040 0.000 0.195 117 E C 2.207 178.870 176.600 0.106 0.000 0.990 117 E CA 0.892 57.351 56.400 0.099 0.000 0.821 117 E CB -0.092 29.626 29.700 0.030 0.000 0.750 117 E HN 0.403 nan 8.360 nan 0.000 0.477 118 R N -0.193 120.357 120.500 0.084 0.000 2.175 118 R HA 0.070 4.434 4.340 0.040 0.000 0.202 118 R C 2.200 178.559 176.300 0.099 0.000 1.018 118 R CA 0.414 56.595 56.100 0.135 0.000 1.029 118 R CB 0.371 30.752 30.300 0.135 0.000 0.959 118 R HN 0.041 nan 8.270 nan 0.000 0.480 119 V N 0.438 120.304 119.914 -0.079 0.000 2.725 119 V HA -0.008 4.136 4.120 0.040 0.000 0.247 119 V C 0.632 176.942 176.094 0.360 0.000 1.058 119 V CA 0.854 63.096 62.300 -0.098 0.000 1.080 119 V CB -0.180 31.217 31.823 -0.709 0.000 0.713 119 V HN 0.047 nan 8.190 nan 0.000 0.465 120 F N 2.094 122.147 119.950 0.172 0.000 2.652 120 F HA 0.354 4.908 4.527 0.044 0.000 0.352 120 F C 0.355 176.365 175.800 0.349 0.000 1.259 120 F CA -1.336 56.885 58.000 0.368 0.000 1.249 120 F CB -0.893 38.340 39.000 0.390 0.000 1.628 120 F HN -0.038 nan 8.300 nan 0.000 0.654 121 I N 0.738 121.551 120.570 0.406 0.000 2.532 121 I HA 0.247 4.441 4.170 0.040 0.000 0.292 121 I C 1.253 177.253 176.117 -0.194 0.000 1.014 121 I CA -0.575 60.809 61.300 0.140 0.000 1.340 121 I CB 0.832 38.819 38.000 -0.021 0.000 1.422 121 I HN 0.369 nan 8.210 nan 0.000 0.528 122 G N 2.989 111.562 108.800 -0.378 0.000 2.559 122 G HA2 0.129 4.113 3.960 0.040 0.000 0.235 122 G HA3 0.129 4.113 3.960 0.040 0.000 0.235 122 G C 0.602 175.134 174.900 -0.613 0.000 1.266 122 G CA 0.056 44.623 45.100 -0.889 0.000 0.847 122 G HN 0.781 nan 8.290 nan 0.000 0.583 123 E N -0.854 118.979 120.200 -0.611 0.000 4.584 123 E HA -0.286 4.088 4.350 0.040 0.000 0.282 123 E C 1.110 177.462 176.600 -0.414 0.000 0.747 123 E CA 2.152 58.332 56.400 -0.366 0.000 1.563 123 E CB -1.346 28.279 29.700 -0.125 0.000 1.779 123 E HN 0.611 nan 8.360 nan 0.000 0.408 124 F N -0.143 119.328 119.950 -0.798 0.000 2.315 124 F HA 0.429 4.978 4.527 0.036 0.000 0.284 124 F C 2.029 177.465 175.800 -0.607 0.000 1.049 124 F CA 1.667 59.234 58.000 -0.721 0.000 1.323 124 F CB -0.240 38.182 39.000 -0.964 0.000 1.113 124 F HN 0.015 nan 8.300 nan 0.000 0.544 125 A N -1.284 121.028 122.820 -0.847 0.000 2.252 125 A HA 0.331 4.675 4.320 0.040 0.000 0.213 125 A C -0.650 176.435 177.584 -0.831 0.000 1.188 125 A CA 0.573 51.928 52.037 -1.136 0.000 0.863 125 A CB -0.708 17.942 19.000 -0.583 0.000 0.893 125 A HN 0.648 nan 8.150 nan 0.000 0.495 126 Y N -3.550 116.345 120.300 -0.674 0.000 2.741 126 Y HA 0.595 5.175 4.550 0.049 0.000 0.339 126 Y C -1.016 174.621 175.900 -0.438 0.000 1.226 126 Y CA -0.733 56.980 58.100 -0.646 0.000 1.072 126 Y CB 0.422 38.507 38.460 -0.624 0.000 1.331 126 Y HN 0.036 nan 8.280 nan 0.000 0.453 127 T N -1.138 113.250 114.554 -0.277 0.000 3.097 127 T HA 0.231 4.605 4.350 0.040 0.000 0.332 127 T C -1.126 173.517 174.700 -0.096 0.000 1.269 127 T CA -0.680 61.325 62.100 -0.158 0.000 1.076 127 T CB 1.027 69.781 68.868 -0.190 0.000 1.209 127 T HN 0.734 nan 8.240 nan 0.000 0.474 128 Y N 1.021 121.323 120.300 0.004 0.000 2.553 128 Y HA 0.372 4.945 4.550 0.039 0.000 0.303 128 Y C 2.048 177.975 175.900 0.045 0.000 1.194 128 Y CA 0.452 58.567 58.100 0.026 0.000 1.305 128 Y CB 0.057 38.544 38.460 0.045 0.000 1.045 128 Y HN 0.927 nan 8.280 nan 0.000 0.514 129 A N -0.992 121.886 122.820 0.096 0.000 2.431 129 A HA 0.692 5.036 4.320 0.040 0.000 0.239 129 A C 0.985 178.565 177.584 -0.006 0.000 1.230 129 A CA 0.478 52.557 52.037 0.070 0.000 0.928 129 A CB 0.143 19.169 19.000 0.044 0.000 1.006 129 A HN 0.113 nan 8.150 nan 0.000 0.520 130 A N 0.249 123.013 122.820 -0.092 0.000 3.399 130 A HA 0.580 4.924 4.320 0.040 0.000 0.262 130 A C -0.240 177.163 177.584 -0.301 0.000 1.145 130 A CA -0.403 51.540 52.037 -0.157 0.000 0.916 130 A CB -0.445 18.448 19.000 -0.178 0.000 1.360 130 A HN 0.263 nan 8.150 nan 0.000 0.628 131 M N 0.533 119.965 119.600 -0.280 0.000 2.247 131 M HA 0.510 5.014 4.480 0.040 0.000 0.326 131 M C 0.808 176.886 176.300 -0.371 0.000 1.134 131 M CA -0.059 54.937 55.300 -0.506 0.000 1.136 131 M CB 0.076 32.497 32.600 -0.299 0.000 1.454 131 M HN 0.593 nan 8.290 nan 0.000 0.467 132 Y N 0.447 120.381 120.300 -0.610 0.000 2.784 132 Y HA -0.484 4.087 4.550 0.034 0.000 0.460 132 Y C 1.882 177.413 175.900 -0.616 0.000 1.134 132 Y CA 2.115 59.845 58.100 -0.617 0.000 2.627 132 Y CB -1.456 36.781 38.460 -0.372 0.000 1.163 132 Y HN 0.876 nan 8.280 nan 0.000 0.633 133 D N 0.711 120.962 120.400 -0.249 0.000 2.315 133 D HA -0.175 4.489 4.640 0.040 0.000 0.211 133 D C 0.850 177.089 176.300 -0.102 0.000 0.977 133 D CA 1.900 55.836 54.000 -0.107 0.000 0.894 133 D CB -0.393 40.478 40.800 0.117 0.000 0.910 133 D HN 0.570 nan 8.370 nan 0.000 0.490 134 K N 0.665 120.982 120.400 -0.139 0.000 2.440 134 K HA 0.240 4.584 4.320 0.040 0.000 0.206 134 K C 0.975 177.435 176.600 -0.232 0.000 1.025 134 K CA -0.294 55.913 56.287 -0.134 0.000 1.135 134 K CB 1.258 33.708 32.500 -0.083 0.000 0.856 134 K HN 0.060 nan 8.250 nan 0.000 0.502 135 G N 1.666 110.263 108.800 -0.338 0.000 2.616 135 G HA2 0.081 4.065 3.960 0.040 0.000 0.268 135 G HA3 0.081 4.065 3.960 0.040 0.000 0.268 135 G C -1.922 172.714 174.900 -0.441 0.000 1.213 135 G CA -1.115 43.705 45.100 -0.467 0.000 0.926 135 G HN -0.134 nan 8.290 nan 0.000 0.523 136 P HA -0.060 nan 4.420 nan 0.000 0.218 136 P C 0.917 177.934 177.300 -0.472 0.000 1.148 136 P CA 0.932 63.670 63.100 -0.603 0.000 0.822 136 P CB 0.079 31.238 31.700 -0.902 0.000 0.784 137 F N -0.187 119.448 119.950 -0.525 0.000 2.664 137 F HA 0.195 4.743 4.527 0.034 0.000 0.301 137 F C 1.909 177.460 175.800 -0.415 0.000 1.126 137 F CA -0.683 56.943 58.000 -0.622 0.000 1.373 137 F CB -1.225 37.021 39.000 -1.257 0.000 1.042 137 F HN -0.054 nan 8.300 nan 0.000 0.535 138 R N -0.197 120.223 120.500 -0.134 0.000 2.249 138 R HA -0.125 4.239 4.340 0.040 0.000 0.230 138 R C 0.862 177.174 176.300 0.020 0.000 1.121 138 R CA 1.749 57.814 56.100 -0.058 0.000 0.997 138 R CB -0.888 29.366 30.300 -0.077 0.000 0.867 138 R HN 0.215 nan 8.270 nan 0.000 0.465 139 S N -0.432 115.290 115.700 0.036 0.000 2.556 139 S HA 0.208 4.702 4.470 0.040 0.000 0.216 139 S C -0.079 174.634 174.600 0.189 0.000 0.970 139 S CA -0.372 57.891 58.200 0.104 0.000 0.912 139 S CB 0.331 63.591 63.200 0.099 0.000 0.790 139 S HN 0.261 nan 8.310 nan 0.000 0.504 140 K N 1.313 121.809 120.400 0.160 0.000 2.238 140 K HA 0.552 4.896 4.320 0.040 0.000 0.239 140 K C -0.700 176.137 176.600 0.396 0.000 0.987 140 K CA -0.731 55.733 56.287 0.296 0.000 0.857 140 K CB 1.323 33.919 32.500 0.159 0.000 1.154 140 K HN -0.013 nan 8.250 nan 0.000 0.439 141 K N 0.713 121.401 120.400 0.479 0.000 2.397 141 K HA 0.563 4.907 4.320 0.040 0.000 0.253 141 K C -1.339 175.478 176.600 0.362 0.000 0.932 141 K CA -0.749 55.755 56.287 0.360 0.000 0.795 141 K CB 2.179 34.760 32.500 0.134 0.000 1.159 141 K HN 0.657 nan 8.250 nan 0.000 0.424 142 A N 2.134 125.098 122.820 0.239 0.000 2.365 142 A HA 0.774 5.118 4.320 0.040 0.000 0.318 142 A C -0.993 176.682 177.584 0.151 0.000 1.091 142 A CA -0.687 51.396 52.037 0.078 0.000 0.763 142 A CB 1.288 20.113 19.000 -0.292 0.000 1.248 142 A HN 0.380 nan 8.150 nan 0.000 0.442 143 V N 2.221 122.252 119.914 0.194 0.000 2.760 143 V HA 0.439 4.583 4.120 0.040 0.000 0.309 143 V C -0.638 175.604 176.094 0.246 0.000 1.077 143 V CA -0.395 62.025 62.300 0.200 0.000 0.910 143 V CB 1.766 33.712 31.823 0.205 0.000 1.008 143 V HN 0.785 nan 8.190 nan 0.000 0.424 144 L N 2.747 124.071 121.223 0.167 0.000 2.287 144 L HA 0.579 4.943 4.340 0.040 0.000 0.287 144 L C 0.176 176.993 176.870 -0.090 0.000 1.022 144 L CA -0.123 54.791 54.840 0.122 0.000 0.814 144 L CB 1.813 43.935 42.059 0.104 0.000 1.217 144 L HN 0.671 nan 8.230 nan 0.000 0.420 145 S N 4.774 120.349 115.700 -0.208 0.000 2.498 145 S HA 0.676 5.170 4.470 0.040 0.000 0.324 145 S C -0.484 173.758 174.600 -0.597 0.000 1.071 145 S CA -0.466 57.463 58.200 -0.452 0.000 1.113 145 S CB 0.106 62.980 63.200 -0.542 0.000 0.976 145 S HN 0.404 nan 8.310 nan 0.000 0.462 146 I N 3.652 123.859 120.570 -0.606 0.000 2.603 146 I HA 0.527 4.721 4.170 0.040 0.000 0.300 146 I C 0.164 175.984 176.117 -0.494 0.000 1.017 146 I CA -0.814 60.072 61.300 -0.690 0.000 1.098 146 I CB 2.534 40.128 38.000 -0.676 0.000 1.279 146 I HN 0.549 nan 8.210 nan 0.000 0.437 147 T N 0.097 114.414 114.554 -0.395 0.000 2.893 147 T HA 0.789 5.163 4.350 0.040 0.000 0.291 147 T C -0.392 174.164 174.700 -0.240 0.000 1.028 147 T CA -0.673 61.265 62.100 -0.270 0.000 0.995 147 T CB 1.955 70.745 68.868 -0.129 0.000 1.051 147 T HN 0.804 nan 8.240 nan 0.000 0.470 148 T N -1.534 112.899 114.554 -0.201 0.000 2.865 148 T HA 0.701 5.075 4.350 0.040 0.000 0.294 148 T C 1.087 175.776 174.700 -0.018 0.000 1.119 148 T CA -0.248 61.782 62.100 -0.117 0.000 1.007 148 T CB 1.460 70.271 68.868 -0.095 0.000 1.225 148 T HN 0.823 nan 8.240 nan 0.000 0.515 149 G N -0.255 108.552 108.800 0.012 0.000 2.545 149 G HA2 0.469 4.453 3.960 0.040 0.000 0.212 149 G HA3 0.469 4.453 3.960 0.040 0.000 0.212 149 G C 0.728 175.701 174.900 0.122 0.000 1.144 149 G CA 0.085 45.215 45.100 0.049 0.000 0.813 149 G HN 1.092 nan 8.290 nan 0.000 0.531 150 G N 0.471 109.377 108.800 0.175 0.000 2.507 150 G HA2 0.435 4.419 3.960 0.040 0.000 0.271 150 G HA3 0.435 4.419 3.960 0.040 0.000 0.271 150 G C 0.404 175.466 174.900 0.269 0.000 1.189 150 G CA 0.479 45.699 45.100 0.199 0.000 0.859 150 G HN 0.527 nan 8.290 nan 0.000 0.542 151 S N -0.204 115.560 115.700 0.107 0.000 2.624 151 S HA 0.435 4.929 4.470 0.040 0.000 0.263 151 S C 1.694 176.233 174.600 -0.101 0.000 1.287 151 S CA 0.073 58.297 58.200 0.040 0.000 0.990 151 S CB 1.342 64.501 63.200 -0.068 0.000 0.950 151 S HN 0.949 nan 8.310 nan 0.000 0.561 152 G N 0.810 109.326 108.800 -0.474 0.000 2.422 152 G HA2 -0.205 3.779 3.960 0.040 0.000 0.218 152 G HA3 -0.205 3.779 3.960 0.040 0.000 0.218 152 G C 1.659 176.314 174.900 -0.409 0.000 1.146 152 G CA 0.938 45.420 45.100 -1.030 0.000 0.769 152 G HN 1.044 nan 8.290 nan 0.000 0.547 153 S N 0.334 115.886 115.700 -0.248 0.000 2.419 153 S HA -0.096 4.398 4.470 0.040 0.000 0.235 153 S C 2.350 176.855 174.600 -0.158 0.000 1.019 153 S CA 1.518 59.621 58.200 -0.162 0.000 0.982 153 S CB -0.367 62.754 63.200 -0.132 0.000 0.789 153 S HN 0.356 nan 8.310 nan 0.000 0.490 154 M N -0.518 118.959 119.600 -0.205 0.000 2.296 154 M HA 0.050 4.554 4.480 0.040 0.000 0.265 154 M C 0.640 176.751 176.300 -0.315 0.000 1.064 154 M CA 1.188 56.297 55.300 -0.318 0.000 1.109 154 M CB -0.243 32.109 32.600 -0.414 0.000 1.396 154 M HN 0.371 nan 8.290 nan 0.000 0.430 155 Y N -0.161 120.152 120.300 0.022 0.000 2.658 155 Y HA 0.199 4.774 4.550 0.041 0.000 0.276 155 Y C 1.249 177.168 175.900 0.032 0.000 1.167 155 Y CA -0.837 57.324 58.100 0.102 0.000 1.230 155 Y CB -0.279 38.296 38.460 0.191 0.000 1.144 155 Y HN 0.063 nan 8.280 nan 0.000 0.529 156 S N -1.402 114.337 115.700 0.064 0.000 2.707 156 S HA 0.279 4.773 4.470 0.040 0.000 0.276 156 S C 1.167 175.791 174.600 0.039 0.000 1.179 156 S CA -0.699 57.520 58.200 0.033 0.000 0.992 156 S CB 0.803 63.988 63.200 -0.025 0.000 1.030 156 S HN 0.337 nan 8.310 nan 0.000 0.554 157 L N -0.091 121.149 121.223 0.028 0.000 2.187 157 L HA -0.158 4.206 4.340 0.040 0.000 0.213 157 L C 1.912 178.787 176.870 0.008 0.000 1.100 157 L CA 1.400 56.255 54.840 0.024 0.000 0.765 157 L CB -0.630 41.439 42.059 0.018 0.000 0.904 157 L HN 0.706 nan 8.230 nan 0.000 0.437 158 Q N -0.679 119.117 119.800 -0.008 0.000 2.219 158 Q HA 0.215 4.579 4.340 0.040 0.000 0.209 158 Q C 0.755 176.729 176.000 -0.044 0.000 0.854 158 Q CA -0.065 55.725 55.803 -0.023 0.000 0.960 158 Q CB 0.869 29.591 28.738 -0.027 0.000 1.116 158 Q HN 0.312 nan 8.270 nan 0.000 0.500 159 G N 0.293 109.066 108.800 -0.046 0.000 2.527 159 G HA2 0.162 4.146 3.960 0.040 0.000 0.248 159 G HA3 0.162 4.146 3.960 0.040 0.000 0.248 159 G C 0.610 175.444 174.900 -0.110 0.000 1.231 159 G CA -0.509 44.534 45.100 -0.096 0.000 0.838 159 G HN 0.304 nan 8.290 nan 0.000 0.570 160 I N 0.256 120.706 120.570 -0.200 0.000 2.315 160 I HA -0.195 3.999 4.170 0.040 0.000 0.251 160 I C 2.167 178.197 176.117 -0.145 0.000 1.125 160 I CA 1.818 62.993 61.300 -0.208 0.000 1.392 160 I CB -0.161 37.651 38.000 -0.314 0.000 1.065 160 I HN 0.688 nan 8.210 nan 0.000 0.424 161 H N 0.142 119.166 119.070 -0.076 0.000 2.525 161 H HA 0.368 4.954 4.556 0.051 0.000 0.275 161 H C 1.147 176.520 175.328 0.075 0.000 0.984 161 H CA 0.151 56.205 56.048 0.009 0.000 1.264 161 H CB 0.028 29.764 29.762 -0.044 0.000 1.432 161 H HN 0.496 nan 8.280 nan 0.000 0.549 162 G N 0.883 109.778 108.800 0.157 0.000 2.655 162 G HA2 -0.238 3.746 3.960 0.040 0.000 0.680 162 G HA3 -0.238 3.746 3.960 0.040 0.000 0.680 162 G C -1.273 173.755 174.900 0.215 0.000 1.302 162 G CA -0.520 44.667 45.100 0.145 0.000 0.872 162 G HN 0.282 nan 8.290 nan 0.000 0.540 163 D N -0.270 120.223 120.400 0.156 0.000 2.450 163 D HA 0.300 4.964 4.640 0.040 0.000 0.247 163 D C 1.619 178.051 176.300 0.220 0.000 1.162 163 D CA 0.223 54.319 54.000 0.160 0.000 0.879 163 D CB 1.039 41.894 40.800 0.092 0.000 1.163 163 D HN 0.573 nan 8.370 nan 0.000 0.472 164 M N 4.162 123.910 119.600 0.247 0.000 2.374 164 M HA -0.080 4.424 4.480 0.040 0.000 0.264 164 M C 1.160 177.556 176.300 0.161 0.000 1.067 164 M CA 1.293 56.720 55.300 0.212 0.000 1.103 164 M CB -0.150 32.559 32.600 0.182 0.000 1.402 164 M HN 0.359 nan 8.290 nan 0.000 0.444 165 N N -0.326 118.461 118.700 0.146 0.000 2.223 165 N HA -0.126 4.638 4.740 0.040 0.000 0.185 165 N C 1.587 177.206 175.510 0.181 0.000 1.016 165 N CA 1.726 54.861 53.050 0.142 0.000 0.863 165 N CB -0.162 38.383 38.487 0.097 0.000 0.983 165 N HN 0.333 nan 8.380 nan 0.000 0.429 166 V N 1.457 121.463 119.914 0.153 0.000 2.453 166 V HA -0.110 4.034 4.120 0.040 0.000 0.247 166 V C 2.208 178.440 176.094 0.229 0.000 1.048 166 V CA 0.964 63.358 62.300 0.156 0.000 1.049 166 V CB -0.220 31.656 31.823 0.089 0.000 0.672 166 V HN 0.184 nan 8.190 nan 0.000 0.457 167 I N -0.444 120.255 120.570 0.214 0.000 2.353 167 I HA -0.188 4.006 4.170 0.040 0.000 0.248 167 I C 2.143 178.378 176.117 0.197 0.000 1.119 167 I CA 1.439 62.869 61.300 0.217 0.000 1.417 167 I CB -0.159 37.980 38.000 0.232 0.000 1.078 167 I HN 0.232 nan 8.210 nan 0.000 0.421 168 L N -0.528 120.811 121.223 0.192 0.000 2.313 168 L HA -0.167 4.197 4.340 0.040 0.000 0.214 168 L C 2.373 179.371 176.870 0.213 0.000 1.119 168 L CA 0.649 55.591 54.840 0.170 0.000 0.809 168 L CB -0.575 41.572 42.059 0.146 0.000 0.933 168 L HN 0.540 nan 8.230 nan 0.000 0.449 169 W N 3.246 124.606 121.300 0.100 0.000 2.302 169 W HA -0.201 4.478 4.660 0.032 0.000 0.320 169 W C -0.805 175.770 176.519 0.093 0.000 1.241 169 W CA 1.839 59.256 57.345 0.121 0.000 1.264 169 W CB -1.469 28.053 29.460 0.103 0.000 1.154 169 W HN 0.110 nan 8.180 nan 0.000 0.483 170 P HA -0.172 nan 4.420 nan 0.000 0.219 170 P C 1.529 178.684 177.300 -0.241 0.000 1.146 170 P CA 2.125 65.119 63.100 -0.175 0.000 0.808 170 P CB -0.289 31.414 31.700 0.005 0.000 0.779 171 I N -1.091 119.381 120.570 -0.163 0.000 2.364 171 I HA -0.140 4.054 4.170 0.040 0.000 0.241 171 I C 2.447 178.432 176.117 -0.220 0.000 1.082 171 I CA 1.000 62.172 61.300 -0.214 0.000 1.401 171 I CB -0.869 37.057 38.000 -0.122 0.000 1.126 171 I HN -0.150 nan 8.210 nan 0.000 0.429 172 Q N 0.060 119.796 119.800 -0.105 0.000 2.224 172 Q HA -0.154 4.210 4.340 0.040 0.000 0.203 172 Q C 2.227 178.134 176.000 -0.154 0.000 0.970 172 Q CA 1.758 57.550 55.803 -0.019 0.000 0.865 172 Q CB -0.110 28.741 28.738 0.188 0.000 0.922 172 Q HN 0.447 nan 8.270 nan 0.000 0.445 173 S N -0.293 115.182 115.700 -0.377 0.000 2.541 173 S HA 0.057 4.551 4.470 0.040 0.000 0.219 173 S C 1.965 176.354 174.600 -0.352 0.000 1.025 173 S CA 0.642 58.475 58.200 -0.612 0.000 0.917 173 S CB -0.317 62.090 63.200 -1.320 0.000 0.859 173 S HN 0.414 nan 8.310 nan 0.000 0.584 174 G N 1.459 109.989 108.800 -0.451 0.000 2.450 174 G HA2 -0.047 3.937 3.960 0.040 0.000 0.220 174 G HA3 -0.047 3.937 3.960 0.040 0.000 0.220 174 G C 1.291 175.993 174.900 -0.331 0.000 1.130 174 G CA 1.047 45.928 45.100 -0.365 0.000 0.760 174 G HN 0.550 nan 8.290 nan 0.000 0.557 175 I N -0.662 119.740 120.570 -0.280 0.000 2.962 175 I HA 0.146 4.340 4.170 0.040 0.000 0.246 175 I C 2.566 178.686 176.117 0.005 0.000 1.091 175 I CA 0.045 61.218 61.300 -0.212 0.000 1.469 175 I CB -0.282 37.405 38.000 -0.522 0.000 1.324 175 I HN 0.037 nan 8.210 nan 0.000 0.461 176 L N 0.288 121.485 121.223 -0.044 0.000 1.988 176 L HA -0.233 4.131 4.340 0.040 0.000 0.207 176 L C 2.788 179.803 176.870 0.243 0.000 1.071 176 L CA 1.784 56.716 54.840 0.154 0.000 0.744 176 L CB -0.898 41.153 42.059 -0.014 0.000 0.893 176 L HN 0.330 nan 8.230 nan 0.000 0.433 177 H N -0.419 118.592 119.070 -0.099 0.000 2.457 177 H HA -0.204 4.374 4.556 0.036 0.000 0.294 177 H C 1.888 177.107 175.328 -0.182 0.000 1.064 177 H CA 1.170 57.105 56.048 -0.188 0.000 1.330 177 H CB -0.141 29.199 29.762 -0.704 0.000 1.395 177 H HN 0.261 nan 8.280 nan 0.000 0.541 178 F N -0.340 119.293 119.950 -0.528 0.000 2.250 178 F HA -0.203 4.355 4.527 0.051 0.000 0.301 178 F C 1.761 177.105 175.800 -0.759 0.000 1.077 178 F CA 1.219 58.558 58.000 -1.101 0.000 1.348 178 F CB -0.238 38.195 39.000 -0.945 0.000 1.040 178 F HN 0.212 nan 8.300 nan 0.000 0.509 179 C N 0.581 119.590 119.300 -0.484 0.000 2.626 179 C HA 0.428 4.912 4.460 0.040 0.000 0.266 179 C C 1.957 176.609 174.990 -0.564 0.000 1.317 179 C CA 0.679 59.359 59.018 -0.563 0.000 1.716 179 C CB -0.858 26.693 27.740 -0.315 0.000 1.819 179 C HN 0.881 nan 8.230 nan 0.000 0.578 180 G N -0.270 108.261 108.800 -0.448 0.000 2.218 180 G HA2 -0.209 3.775 3.960 0.040 0.000 0.216 180 G HA3 -0.209 3.775 3.960 0.040 0.000 0.216 180 G C 0.086 174.934 174.900 -0.086 0.000 0.994 180 G CA -0.476 44.414 45.100 -0.350 0.000 0.637 180 G HN 0.310 nan 8.290 nan 0.000 0.505 181 F N 1.750 121.729 119.950 0.048 0.000 2.650 181 F HA 0.305 4.858 4.527 0.043 0.000 0.355 181 F C 1.430 177.357 175.800 0.212 0.000 1.163 181 F CA 0.981 59.080 58.000 0.164 0.000 1.374 181 F CB 0.477 39.596 39.000 0.198 0.000 1.065 181 F HN 0.128 nan 8.300 nan 0.000 0.616 182 Q N 2.146 122.218 119.800 0.453 0.000 2.509 182 Q HA 0.322 4.686 4.340 0.040 0.000 0.230 182 Q C -1.050 175.126 176.000 0.293 0.000 1.089 182 Q CA -0.603 55.390 55.803 0.316 0.000 0.901 182 Q CB 1.173 30.015 28.738 0.173 0.000 1.208 182 Q HN 0.332 nan 8.270 nan 0.000 0.529 183 V N 4.767 124.874 119.914 0.321 0.000 2.479 183 V HA 0.106 4.250 4.120 0.040 0.000 0.281 183 V C 0.458 176.680 176.094 0.212 0.000 1.031 183 V CA 0.126 62.590 62.300 0.273 0.000 1.038 183 V CB -0.003 32.029 31.823 0.347 0.000 0.981 183 V HN 0.613 nan 8.190 nan 0.000 0.478 184 L N 3.286 124.604 121.223 0.159 0.000 2.400 184 L HA 0.484 4.848 4.340 0.040 0.000 0.264 184 L C 0.658 177.594 176.870 0.111 0.000 1.061 184 L CA -0.878 54.032 54.840 0.117 0.000 0.799 184 L CB 0.766 42.888 42.059 0.105 0.000 1.240 184 L HN 0.554 nan 8.230 nan 0.000 0.461 185 E N 2.236 122.488 120.200 0.087 0.000 2.529 185 E HA 0.001 4.375 4.350 0.040 0.000 0.259 185 E C -2.190 174.453 176.600 0.072 0.000 0.966 185 E CA -1.219 55.224 56.400 0.072 0.000 0.937 185 E CB 0.073 29.810 29.700 0.061 0.000 0.923 185 E HN 0.243 nan 8.360 nan 0.000 0.468 186 P HA -0.027 nan 4.420 nan 0.000 0.275 186 P C -0.943 176.326 177.300 -0.052 0.000 1.227 186 P CA -0.231 62.869 63.100 -0.000 0.000 0.781 186 P CB 0.802 32.492 31.700 -0.017 0.000 0.906 187 Q N 2.894 122.615 119.800 -0.132 0.000 2.406 187 Q HA 0.325 4.689 4.340 0.040 0.000 0.242 187 Q C -1.092 174.714 176.000 -0.323 0.000 1.036 187 Q CA 0.036 55.699 55.803 -0.233 0.000 0.904 187 Q CB -0.566 27.871 28.738 -0.502 0.000 1.244 187 Q HN 0.385 nan 8.270 nan 0.000 0.478 188 L N 3.413 124.477 121.223 -0.265 0.000 2.282 188 L HA 0.523 4.887 4.340 0.040 0.000 0.288 188 L C -0.245 176.384 176.870 -0.401 0.000 1.033 188 L CA -0.480 54.116 54.840 -0.407 0.000 0.807 188 L CB 1.791 43.593 42.059 -0.429 0.000 1.209 188 L HN 0.499 nan 8.230 nan 0.000 0.423 189 T N 2.247 116.519 114.554 -0.469 0.000 2.977 189 T HA 0.402 4.776 4.350 0.040 0.000 0.346 189 T C -0.514 173.990 174.700 -0.327 0.000 1.140 189 T CA -0.449 61.467 62.100 -0.307 0.000 1.040 189 T CB -0.065 68.670 68.868 -0.221 0.000 1.046 189 T HN 0.116 nan 8.240 nan 0.000 0.494 190 Y N 1.750 122.001 120.300 -0.083 0.000 2.314 190 Y HA 0.245 4.818 4.550 0.039 0.000 0.334 190 Y C 1.509 177.383 175.900 -0.042 0.000 1.266 190 Y CA -0.473 57.604 58.100 -0.039 0.000 1.391 190 Y CB 0.542 39.010 38.460 0.014 0.000 1.306 190 Y HN 0.810 nan 8.280 nan 0.000 0.558 191 S N 0.422 116.229 115.700 0.179 0.000 3.268 191 S HA -0.274 4.220 4.470 0.040 0.000 0.347 191 S C 0.773 175.394 174.600 0.034 0.000 0.925 191 S CA 0.520 58.797 58.200 0.128 0.000 1.286 191 S CB -1.653 61.629 63.200 0.135 0.000 0.890 191 S HN 0.694 nan 8.310 nan 0.000 0.495 192 I N 1.277 121.801 120.570 -0.076 0.000 2.756 192 I HA 0.149 4.343 4.170 0.040 0.000 0.262 192 I C 2.014 178.003 176.117 -0.214 0.000 1.225 192 I CA 1.304 62.463 61.300 -0.235 0.000 1.472 192 I CB -0.804 36.976 38.000 -0.367 0.000 1.094 192 I HN 0.627 nan 8.210 nan 0.000 0.454 193 G N -1.713 107.005 108.800 -0.136 0.000 2.920 193 G HA2 -0.131 3.853 3.960 0.040 0.000 0.208 193 G HA3 -0.131 3.853 3.960 0.040 0.000 0.208 193 G C 0.846 175.518 174.900 -0.379 0.000 1.159 193 G CA 0.263 45.224 45.100 -0.233 0.000 0.784 193 G HN 0.557 nan 8.290 nan 0.000 0.535 194 H N -0.656 118.368 119.070 -0.077 0.000 2.785 194 H HA 0.211 4.790 4.556 0.038 0.000 0.268 194 H C 0.477 175.766 175.328 -0.065 0.000 1.153 194 H CA 0.165 56.179 56.048 -0.058 0.000 1.111 194 H CB 0.848 30.587 29.762 -0.039 0.000 1.633 194 H HN 0.234 nan 8.280 nan 0.000 0.576 195 T N -0.492 114.047 114.554 -0.024 0.000 2.799 195 T HA 0.379 4.753 4.350 0.040 0.000 0.286 195 T C -2.613 172.049 174.700 -0.063 0.000 0.973 195 T CA -2.256 59.814 62.100 -0.050 0.000 1.035 195 T CB 1.831 70.632 68.868 -0.111 0.000 0.932 195 T HN -0.136 nan 8.240 nan 0.000 0.469 196 P HA 0.205 nan 4.420 nan 0.000 0.269 196 P C 0.973 178.257 177.300 -0.027 0.000 1.217 196 P CA -0.264 62.821 63.100 -0.024 0.000 0.783 196 P CB 0.228 31.922 31.700 -0.010 0.000 0.898 197 A N 2.839 125.651 122.820 -0.014 0.000 1.859 197 A HA -0.270 4.074 4.320 0.040 0.000 0.217 197 A C 1.748 179.343 177.584 0.018 0.000 1.198 197 A CA 2.459 54.499 52.037 0.004 0.000 0.629 197 A CB -1.686 17.320 19.000 0.010 0.000 0.830 197 A HN 0.685 nan 8.150 nan 0.000 0.446 198 D N 0.593 121.002 120.400 0.015 0.000 2.133 198 D HA -0.115 4.549 4.640 0.040 0.000 0.195 198 D C 1.753 178.068 176.300 0.025 0.000 0.997 198 D CA 1.819 55.832 54.000 0.021 0.000 0.840 198 D CB -0.839 39.970 40.800 0.015 0.000 0.947 198 D HN 0.469 nan 8.370 nan 0.000 0.452 199 A N 0.456 123.283 122.820 0.012 0.000 1.930 199 A HA -0.118 4.226 4.320 0.040 0.000 0.217 199 A C 2.295 179.890 177.584 0.019 0.000 1.175 199 A CA 1.307 53.349 52.037 0.009 0.000 0.627 199 A CB -0.515 18.478 19.000 -0.011 0.000 0.815 199 A HN 0.138 nan 8.150 nan 0.000 0.443 200 R N -0.411 120.094 120.500 0.008 0.000 2.120 200 R HA -0.084 4.280 4.340 0.040 0.000 0.234 200 R C 1.789 178.215 176.300 0.211 0.000 1.123 200 R CA 1.304 57.437 56.100 0.055 0.000 0.975 200 R CB -0.364 29.951 30.300 0.025 0.000 0.866 200 R HN 0.476 nan 8.270 nan 0.000 0.446 201 I N 1.002 121.649 120.570 0.129 0.000 2.315 201 I HA -0.209 3.985 4.170 0.040 0.000 0.248 201 I C 2.153 178.332 176.117 0.102 0.000 1.117 201 I CA 1.295 62.662 61.300 0.112 0.000 1.404 201 I CB -1.095 36.946 38.000 0.068 0.000 1.071 201 I HN 0.150 nan 8.210 nan 0.000 0.419 202 Q N 0.637 120.489 119.800 0.087 0.000 2.119 202 Q HA -0.021 4.343 4.340 0.040 0.000 0.201 202 Q C 2.397 178.461 176.000 0.105 0.000 0.972 202 Q CA 1.157 57.007 55.803 0.077 0.000 0.847 202 Q CB -0.288 28.483 28.738 0.055 0.000 0.903 202 Q HN 0.527 nan 8.270 nan 0.000 0.433 203 I N 0.486 121.138 120.570 0.136 0.000 2.286 203 I HA -0.263 3.931 4.170 0.040 0.000 0.248 203 I C 2.174 178.420 176.117 0.215 0.000 1.115 203 I CA 0.959 62.361 61.300 0.170 0.000 1.392 203 I CB -0.279 37.841 38.000 0.200 0.000 1.065 203 I HN 0.121 nan 8.210 nan 0.000 0.418 204 L N 0.015 121.367 121.223 0.216 0.000 2.109 204 L HA -0.141 4.223 4.340 0.040 0.000 0.207 204 L C 2.609 179.564 176.870 0.142 0.000 1.086 204 L CA 0.977 55.908 54.840 0.152 0.000 0.760 204 L CB -0.543 41.544 42.059 0.048 0.000 0.910 204 L HN 0.185 nan 8.230 nan 0.000 0.437 205 E N 0.357 120.619 120.200 0.104 0.000 2.106 205 E HA -0.126 4.248 4.350 0.040 0.000 0.192 205 E C 2.206 178.855 176.600 0.081 0.000 0.984 205 E CA 1.272 57.712 56.400 0.067 0.000 0.806 205 E CB -0.375 29.356 29.700 0.052 0.000 0.750 205 E HN 0.482 nan 8.360 nan 0.000 0.458 206 G N 0.356 109.228 108.800 0.119 0.000 2.408 206 G HA2 -0.243 3.742 3.960 0.040 0.000 0.217 206 G HA3 -0.243 3.742 3.960 0.040 0.000 0.217 206 G C 1.463 176.481 174.900 0.197 0.000 1.150 206 G CA 0.465 45.642 45.100 0.129 0.000 0.776 206 G HN 0.357 nan 8.290 nan 0.000 0.542 207 W N 1.400 122.689 121.300 -0.018 0.000 2.355 207 W HA -0.074 4.612 4.660 0.044 0.000 0.309 207 W C 2.383 178.865 176.519 -0.061 0.000 1.206 207 W CA 1.180 58.499 57.345 -0.044 0.000 1.284 207 W CB 0.102 29.524 29.460 -0.063 0.000 1.145 207 W HN 0.160 nan 8.180 nan 0.000 0.502 208 K N 0.335 120.679 120.400 -0.094 0.000 2.057 208 K HA -0.241 4.103 4.320 0.040 0.000 0.207 208 K C 1.913 178.399 176.600 -0.189 0.000 1.049 208 K CA 1.645 57.784 56.287 -0.247 0.000 0.931 208 K CB -0.357 32.065 32.500 -0.129 0.000 0.714 208 K HN -0.074 nan 8.250 nan 0.000 0.440 209 K N 1.578 121.932 120.400 -0.076 0.000 2.057 209 K HA -0.156 4.188 4.320 0.040 0.000 0.207 209 K C 2.070 178.634 176.600 -0.060 0.000 1.049 209 K CA 1.349 57.608 56.287 -0.045 0.000 0.931 209 K CB -0.086 32.416 32.500 0.004 0.000 0.714 209 K HN -0.015 nan 8.250 nan 0.000 0.440 210 R N 0.182 120.649 120.500 -0.054 0.000 2.081 210 R HA -0.055 4.309 4.340 0.040 0.000 0.235 210 R C 2.016 178.223 176.300 -0.155 0.000 1.131 210 R CA 1.490 57.563 56.100 -0.046 0.000 0.960 210 R CB -0.336 30.000 30.300 0.061 0.000 0.856 210 R HN 0.231 nan 8.270 nan 0.000 0.436 211 L N 0.875 121.881 121.223 -0.361 0.000 2.549 211 L HA -0.118 4.246 4.340 0.040 0.000 0.230 211 L C 1.809 178.515 176.870 -0.274 0.000 1.162 211 L CA 1.035 55.600 54.840 -0.458 0.000 0.834 211 L CB -0.243 41.373 42.059 -0.739 0.000 0.947 211 L HN 0.302 nan 8.230 nan 0.000 0.452 212 E N 0.143 120.251 120.200 -0.153 0.000 2.347 212 E HA -0.057 4.317 4.350 0.040 0.000 0.196 212 E C 0.522 177.146 176.600 0.040 0.000 1.008 212 E CA 0.532 56.904 56.400 -0.047 0.000 0.852 212 E CB 0.188 29.870 29.700 -0.030 0.000 0.783 212 E HN 0.561 nan 8.360 nan 0.000 0.505 213 N N 0.104 118.826 118.700 0.036 0.000 2.390 213 N HA 0.062 4.826 4.740 0.040 0.000 0.259 213 N C 0.888 176.471 175.510 0.122 0.000 1.395 213 N CA 0.163 53.277 53.050 0.107 0.000 0.852 213 N CB 0.670 39.205 38.487 0.080 0.000 1.371 213 N HN 0.053 nan 8.380 nan 0.000 0.491 214 I N -1.124 119.503 120.570 0.095 0.000 2.163 214 I HA -0.165 4.029 4.170 0.040 0.000 0.243 214 I C 2.307 178.540 176.117 0.193 0.000 1.085 214 I CA 1.147 62.508 61.300 0.101 0.000 1.347 214 I CB -0.503 37.522 38.000 0.043 0.000 1.044 214 I HN 0.274 nan 8.210 nan 0.000 0.408 215 W N 2.439 123.816 121.300 0.130 0.000 2.359 215 W HA -0.221 4.462 4.660 0.039 0.000 0.275 215 W C 1.034 177.631 176.519 0.129 0.000 1.217 215 W CA 1.628 59.083 57.345 0.183 0.000 1.196 215 W CB -0.053 29.577 29.460 0.284 0.000 1.129 215 W HN 0.281 nan 8.180 nan 0.000 0.566 216 D N 0.048 120.554 120.400 0.177 0.000 2.339 216 D HA 0.017 4.681 4.640 0.040 0.000 0.217 216 D C 0.190 176.505 176.300 0.024 0.000 1.050 216 D CA 0.468 54.518 54.000 0.083 0.000 0.856 216 D CB 0.071 40.944 40.800 0.122 0.000 0.922 216 D HN 0.269 nan 8.370 nan 0.000 0.518 217 E N 0.569 120.779 120.200 0.016 0.000 2.392 217 E HA 0.154 4.528 4.350 0.040 0.000 0.259 217 E C -0.072 176.520 176.600 -0.014 0.000 1.108 217 E CA 0.222 56.630 56.400 0.013 0.000 0.916 217 E CB 0.896 30.616 29.700 0.033 0.000 0.989 217 E HN -0.101 nan 8.360 nan 0.000 0.432 218 T N 3.322 117.880 114.554 0.007 0.000 2.837 218 T HA 0.319 4.693 4.350 0.040 0.000 0.285 218 T C -2.248 172.468 174.700 0.025 0.000 0.984 218 T CA -1.552 60.554 62.100 0.010 0.000 1.049 218 T CB 1.068 69.949 68.868 0.021 0.000 0.947 218 T HN 0.275 nan 8.240 nan 0.000 0.472 219 P HA 0.345 nan 4.420 nan 0.000 0.276 219 P C -0.040 177.294 177.300 0.057 0.000 1.252 219 P CA -0.793 62.347 63.100 0.067 0.000 0.802 219 P CB 0.558 32.316 31.700 0.096 0.000 1.035 220 L N 0.228 121.478 121.223 0.044 0.000 2.479 220 L HA 0.093 4.457 4.340 0.040 0.000 0.270 220 L C 0.632 177.395 176.870 -0.179 0.000 1.236 220 L CA -0.159 54.627 54.840 -0.090 0.000 0.823 220 L CB -0.271 41.667 42.059 -0.200 0.000 1.098 220 L HN 0.391 nan 8.230 nan 0.000 0.500 221 Y N 0.912 120.987 120.300 -0.374 0.000 2.326 221 Y HA 0.482 5.056 4.550 0.040 0.000 0.337 221 Y C -0.952 174.646 175.900 -0.503 0.000 1.023 221 Y CA -0.473 57.457 58.100 -0.284 0.000 1.143 221 Y CB 0.701 39.080 38.460 -0.135 0.000 1.183 221 Y HN 0.174 nan 8.280 nan 0.000 0.485 222 F N 3.720 123.214 119.950 -0.760 0.000 2.565 222 F HA 0.642 5.190 4.527 0.034 0.000 0.313 222 F C -0.010 175.396 175.800 -0.657 0.000 1.091 222 F CA -1.199 56.513 58.000 -0.481 0.000 0.915 222 F CB 1.593 40.320 39.000 -0.455 0.000 1.208 222 F HN 0.667 nan 8.300 nan 0.000 0.453 223 A N 4.076 126.894 122.820 -0.002 0.000 2.537 223 A HA 0.402 4.746 4.320 0.040 0.000 0.260 223 A C -2.396 175.284 177.584 0.159 0.000 1.082 223 A CA -1.003 51.082 52.037 0.080 0.000 0.765 223 A CB -0.916 18.214 19.000 0.217 0.000 1.019 223 A HN 0.395 nan 8.150 nan 0.000 0.507 224 P HA 0.036 nan 4.420 nan 0.000 0.267 224 P C 0.999 178.476 177.300 0.294 0.000 1.200 224 P CA 0.347 63.552 63.100 0.174 0.000 0.772 224 P CB 0.674 32.454 31.700 0.133 0.000 0.855 225 S N 0.322 116.168 115.700 0.242 0.000 2.474 225 S HA -0.135 4.359 4.470 0.040 0.000 0.235 225 S C 1.628 176.428 174.600 0.334 0.000 0.997 225 S CA 1.059 59.432 58.200 0.289 0.000 0.949 225 S CB -1.164 62.132 63.200 0.161 0.000 0.766 225 S HN 0.534 nan 8.310 nan 0.000 0.517 226 S N 1.784 117.612 115.700 0.213 0.000 2.515 226 S HA 0.157 4.651 4.470 0.040 0.000 0.231 226 S C 1.430 176.084 174.600 0.090 0.000 0.987 226 S CA 0.294 58.576 58.200 0.138 0.000 0.936 226 S CB -0.779 62.475 63.200 0.090 0.000 0.766 226 S HN 0.598 nan 8.310 nan 0.000 0.528 227 L N -0.236 121.024 121.223 0.060 0.000 2.592 227 L HA 0.425 4.789 4.340 0.040 0.000 0.227 227 L C -0.404 176.195 176.870 -0.452 0.000 1.127 227 L CA -0.149 54.556 54.840 -0.226 0.000 0.884 227 L CB -0.296 41.525 42.059 -0.397 0.000 1.065 227 L HN 0.215 nan 8.230 nan 0.000 0.457 228 F N -1.409 118.555 119.950 0.023 0.000 2.579 228 F HA 0.366 4.919 4.527 0.043 0.000 0.324 228 F C 0.261 176.089 175.800 0.046 0.000 1.058 228 F CA -1.186 56.842 58.000 0.047 0.000 0.944 228 F CB 0.987 40.043 39.000 0.094 0.000 1.245 228 F HN -0.243 nan 8.300 nan 0.000 0.477 229 D N 2.623 123.156 120.400 0.221 0.000 2.441 229 D HA 0.268 4.932 4.640 0.040 0.000 0.221 229 D C -0.427 175.891 176.300 0.030 0.000 1.156 229 D CA 0.003 54.054 54.000 0.086 0.000 0.896 229 D CB 0.704 41.518 40.800 0.024 0.000 1.028 229 D HN 0.330 nan 8.370 nan 0.000 0.509 230 L N 5.090 126.341 121.223 0.047 0.000 2.462 230 L HA 0.222 4.586 4.340 0.040 0.000 0.283 230 L C 0.542 177.256 176.870 -0.261 0.000 1.166 230 L CA -0.187 54.649 54.840 -0.007 0.000 0.964 230 L CB -0.579 41.588 42.059 0.180 0.000 1.294 230 L HN 0.361 nan 8.230 nan 0.000 0.449 231 N N 1.760 119.934 118.700 -0.877 0.000 4.851 231 N HA -0.098 4.666 4.740 0.040 0.000 0.190 231 N C -0.253 174.795 175.510 -0.769 0.000 1.101 231 N CA -0.711 51.955 53.050 -0.640 0.000 0.958 231 N CB 0.213 38.569 38.487 -0.218 0.000 1.570 231 N HN 0.061 nan 8.380 nan 0.000 0.601 232 F N 1.189 120.857 119.950 -0.470 0.000 2.407 232 F HA 0.120 4.672 4.527 0.041 0.000 0.299 232 F C 2.447 178.196 175.800 -0.086 0.000 1.097 232 F CA 1.143 59.060 58.000 -0.138 0.000 1.422 232 F CB -0.092 38.986 39.000 0.129 0.000 1.067 232 F HN 0.560 nan 8.300 nan 0.000 0.539 233 Q N -0.294 119.447 119.800 -0.099 0.000 2.234 233 Q HA -0.166 4.198 4.340 0.040 0.000 0.206 233 Q C 2.100 177.991 176.000 -0.182 0.000 0.980 233 Q CA 1.502 57.220 55.803 -0.141 0.000 0.869 233 Q CB -0.189 28.504 28.738 -0.075 0.000 0.912 233 Q HN 0.483 nan 8.270 nan 0.000 0.436 234 A N -1.704 121.007 122.820 -0.181 0.000 2.035 234 A HA 0.369 4.713 4.320 0.040 0.000 0.208 234 A C 1.399 178.919 177.584 -0.108 0.000 1.206 234 A CA 1.069 53.027 52.037 -0.131 0.000 0.773 234 A CB 0.413 19.354 19.000 -0.098 0.000 0.878 234 A HN 0.373 nan 8.150 nan 0.000 0.469 235 G N -1.786 106.950 108.800 -0.106 0.000 2.131 235 G HA2 -0.134 3.850 3.960 0.040 0.000 0.201 235 G HA3 -0.134 3.850 3.960 0.040 0.000 0.201 235 G C 0.293 175.459 174.900 0.444 0.000 1.000 235 G CA -0.233 44.975 45.100 0.179 0.000 0.680 235 G HN 0.888 nan 8.290 nan 0.000 0.514 236 F N -1.971 118.129 119.950 0.250 0.000 3.067 236 F HA -0.207 4.347 4.527 0.046 0.000 0.279 236 F C 1.070 177.037 175.800 0.278 0.000 0.945 236 F CA 1.070 59.218 58.000 0.246 0.000 0.948 236 F CB -1.688 37.456 39.000 0.239 0.000 0.898 236 F HN 0.415 nan 8.300 nan 0.000 0.746 237 L N -0.402 121.030 121.223 0.349 0.000 2.358 237 L HA 0.512 4.876 4.340 0.040 0.000 0.268 237 L C 0.860 177.917 176.870 0.313 0.000 1.032 237 L CA -1.184 53.863 54.840 0.345 0.000 0.805 237 L CB 1.106 43.280 42.059 0.192 0.000 1.253 237 L HN 0.108 nan 8.230 nan 0.000 0.452 238 M N 1.256 120.961 119.600 0.176 0.000 2.250 238 M HA -0.014 4.490 4.480 0.040 0.000 0.337 238 M C 0.022 176.256 176.300 -0.109 0.000 1.161 238 M CA 0.325 55.499 55.300 -0.209 0.000 1.088 238 M CB 0.339 32.770 32.600 -0.282 0.000 1.639 238 M HN 0.359 nan 8.290 nan 0.000 0.447 239 K N 3.389 123.695 120.400 -0.156 0.000 2.451 239 K HA -0.023 4.321 4.320 0.040 0.000 0.280 239 K C 0.980 177.536 176.600 -0.073 0.000 1.020 239 K CA 0.001 56.241 56.287 -0.079 0.000 1.008 239 K CB 0.674 33.130 32.500 -0.074 0.000 0.917 239 K HN 0.478 nan 8.250 nan 0.000 0.478 240 K N 3.049 123.423 120.400 -0.043 0.000 2.077 240 K HA -0.281 4.063 4.320 0.040 0.000 0.213 240 K C 1.536 178.111 176.600 -0.041 0.000 1.051 240 K CA 2.017 58.283 56.287 -0.036 0.000 0.929 240 K CB -0.111 32.375 32.500 -0.025 0.000 0.715 240 K HN 0.748 nan 8.250 nan 0.000 0.451 241 E N 1.375 121.552 120.200 -0.040 0.000 2.058 241 E HA -0.160 4.215 4.350 0.040 0.000 0.194 241 E C 2.190 178.761 176.600 -0.048 0.000 0.997 241 E CA 1.575 57.953 56.400 -0.037 0.000 0.801 241 E CB -0.829 28.853 29.700 -0.031 0.000 0.746 241 E HN 0.129 nan 8.360 nan 0.000 0.450 242 V N 2.172 122.043 119.914 -0.071 0.000 2.407 242 V HA -0.261 3.883 4.120 0.040 0.000 0.248 242 V C 2.689 178.731 176.094 -0.087 0.000 1.055 242 V CA 2.068 64.313 62.300 -0.092 0.000 1.049 242 V CB -0.765 30.963 31.823 -0.157 0.000 0.662 242 V HN 0.230 nan 8.190 nan 0.000 0.455 243 Q N -0.043 119.707 119.800 -0.084 0.000 2.030 243 Q HA -0.247 4.117 4.340 0.040 0.000 0.204 243 Q C 2.106 178.081 176.000 -0.043 0.000 0.986 243 Q CA 1.851 57.616 55.803 -0.064 0.000 0.843 243 Q CB -0.471 28.238 28.738 -0.050 0.000 0.904 243 Q HN 0.611 nan 8.270 nan 0.000 0.420 244 D N 0.897 121.275 120.400 -0.036 0.000 2.104 244 D HA -0.182 4.483 4.640 0.040 0.000 0.194 244 D C 1.768 178.053 176.300 -0.025 0.000 0.994 244 D CA 0.965 54.949 54.000 -0.027 0.000 0.830 244 D CB -0.299 40.487 40.800 -0.023 0.000 0.959 244 D HN 0.253 nan 8.370 nan 0.000 0.452 245 E N 0.726 120.909 120.200 -0.028 0.000 2.401 245 E HA -0.175 4.199 4.350 0.040 0.000 0.199 245 E C 1.157 177.743 176.600 -0.022 0.000 1.023 245 E CA 0.727 57.112 56.400 -0.024 0.000 0.859 245 E CB 0.232 29.917 29.700 -0.025 0.000 0.780 245 E HN 0.282 nan 8.360 nan 0.000 0.523 246 E N 0.001 120.185 120.200 -0.027 0.000 2.415 246 E HA 0.006 4.380 4.350 0.040 0.000 0.197 246 E C 1.737 178.326 176.600 -0.018 0.000 1.007 246 E CA 0.031 56.418 56.400 -0.021 0.000 0.890 246 E CB 0.143 29.825 29.700 -0.029 0.000 0.891 246 E HN 0.264 nan 8.360 nan 0.000 0.496 247 K N 1.621 122.008 120.400 -0.020 0.000 2.113 247 K HA -0.117 4.228 4.320 0.040 0.000 0.208 247 K C 1.298 177.884 176.600 -0.022 0.000 1.047 247 K CA 1.284 57.559 56.287 -0.020 0.000 0.928 247 K CB -0.281 32.208 32.500 -0.018 0.000 0.716 247 K HN 0.235 nan 8.250 nan 0.000 0.446 248 N N 1.123 119.810 118.700 -0.021 0.000 2.389 248 N HA 0.043 4.807 4.740 0.040 0.000 0.237 248 N C -0.511 174.983 175.510 -0.026 0.000 1.148 248 N CA -0.001 53.035 53.050 -0.024 0.000 0.854 248 N CB 0.350 38.825 38.487 -0.019 0.000 1.115 248 N HN -0.104 nan 8.380 nan 0.000 0.492 249 K N 0.740 121.123 120.400 -0.028 0.000 2.259 249 K HA 0.258 4.602 4.320 0.040 0.000 0.249 249 K C 0.672 177.228 176.600 -0.073 0.000 0.942 249 K CA -0.733 55.538 56.287 -0.026 0.000 0.816 249 K CB 2.584 35.088 32.500 0.006 0.000 1.155 249 K HN -0.159 nan 8.250 nan 0.000 0.428 250 K N 1.212 121.530 120.400 -0.136 0.000 2.076 250 K HA 0.118 4.462 4.320 0.040 0.000 0.204 250 K C -0.301 176.020 176.600 -0.465 0.000 1.051 250 K CA 1.097 57.166 56.287 -0.363 0.000 0.949 250 K CB 0.201 32.355 32.500 -0.577 0.000 0.726 250 K HN 0.375 nan 8.250 nan 0.000 0.443 251 F N -0.276 119.670 119.950 -0.006 0.000 2.497 251 F HA 0.420 4.971 4.527 0.039 0.000 0.331 251 F C 1.096 176.902 175.800 0.010 0.000 1.060 251 F CA -0.917 57.083 58.000 0.001 0.000 0.989 251 F CB 0.978 39.971 39.000 -0.012 0.000 1.245 251 F HN -0.046 nan 8.300 nan 0.000 0.486 252 G N 0.301 109.251 108.800 0.250 0.000 2.535 252 G HA2 0.377 4.362 3.960 0.040 0.000 0.282 252 G HA3 0.377 4.362 3.960 0.040 0.000 0.282 252 G C 0.606 175.601 174.900 0.157 0.000 1.350 252 G CA -0.602 44.596 45.100 0.164 0.000 1.039 252 G HN 0.646 nan 8.290 nan 0.000 0.509 253 L N -0.468 120.857 121.223 0.169 0.000 2.102 253 L HA 0.175 4.539 4.340 0.040 0.000 0.202 253 L C 1.459 178.503 176.870 0.291 0.000 1.076 253 L CA 1.239 56.224 54.840 0.240 0.000 0.761 253 L CB -0.420 41.805 42.059 0.277 0.000 0.921 253 L HN 0.647 nan 8.230 nan 0.000 0.444 254 S N -3.276 112.557 115.700 0.223 0.000 2.790 254 S HA 0.285 4.779 4.470 0.040 0.000 0.292 254 S C 0.493 175.029 174.600 -0.107 0.000 1.197 254 S CA -0.631 57.636 58.200 0.113 0.000 0.851 254 S CB 1.580 64.914 63.200 0.225 0.000 1.217 254 S HN -0.231 nan 8.310 nan 0.000 0.526 255 V N 1.256 120.973 119.914 -0.329 0.000 2.287 255 V HA -0.027 4.117 4.120 0.040 0.000 0.248 255 V C 2.567 178.216 176.094 -0.741 0.000 1.053 255 V CA 2.644 64.655 62.300 -0.482 0.000 1.027 255 V CB -1.452 30.106 31.823 -0.442 0.000 0.646 255 V HN 1.040 nan 8.190 nan 0.000 0.447 256 G N -1.802 106.029 108.800 -1.614 0.000 2.494 256 G HA2 -0.124 3.860 3.960 0.040 0.000 0.216 256 G HA3 -0.124 3.860 3.960 0.040 0.000 0.216 256 G C 0.808 175.411 174.900 -0.495 0.000 1.140 256 G CA 0.083 44.524 45.100 -1.099 0.000 0.801 256 G HN 0.656 nan 8.290 nan 0.000 0.536 257 H N -0.382 118.565 119.070 -0.205 0.000 2.499 257 H HA 0.239 4.823 4.556 0.047 0.000 0.262 257 H C 1.319 176.593 175.328 -0.091 0.000 1.363 257 H CA -0.368 55.634 56.048 -0.077 0.000 1.072 257 H CB 0.063 29.892 29.762 0.113 0.000 1.602 257 H HN 0.648 nan 8.280 nan 0.000 0.526 258 H N -0.885 118.191 119.070 0.010 0.000 2.524 258 H HA 0.010 4.588 4.556 0.037 0.000 0.282 258 H C 1.243 176.603 175.328 0.054 0.000 1.016 258 H CA 0.560 56.619 56.048 0.019 0.000 1.270 258 H CB 0.084 29.827 29.762 -0.032 0.000 1.394 258 H HN 0.320 nan 8.280 nan 0.000 0.568 259 L N -0.365 120.686 121.223 -0.286 0.000 4.555 259 L HA -0.333 4.031 4.340 0.040 0.000 0.431 259 L C 1.601 178.454 176.870 -0.029 0.000 1.136 259 L CA 0.828 55.590 54.840 -0.129 0.000 0.972 259 L CB -1.517 40.532 42.059 -0.017 0.000 1.999 259 L HN 0.899 nan 8.230 nan 0.000 0.900 260 G N -1.461 107.406 108.800 0.112 0.000 2.194 260 G HA2 -0.257 3.727 3.960 0.040 0.000 0.236 260 G HA3 -0.257 3.727 3.960 0.040 0.000 0.236 260 G C 0.389 175.378 174.900 0.148 0.000 0.987 260 G CA 0.557 45.775 45.100 0.197 0.000 0.635 260 G HN 0.447 nan 8.290 nan 0.000 0.520 261 K N 0.487 120.965 120.400 0.131 0.000 2.632 261 K HA 0.703 5.047 4.320 0.040 0.000 0.267 261 K C 0.573 177.232 176.600 0.098 0.000 1.028 261 K CA -0.324 56.003 56.287 0.067 0.000 1.045 261 K CB 0.369 32.885 32.500 0.027 0.000 1.400 261 K HN 0.076 nan 8.250 nan 0.000 0.522 262 S N 0.494 116.233 115.700 0.066 0.000 2.564 262 S HA 0.193 4.687 4.470 0.040 0.000 0.278 262 S C 0.167 174.949 174.600 0.304 0.000 1.333 262 S CA -0.489 57.810 58.200 0.166 0.000 1.048 262 S CB 0.054 63.346 63.200 0.154 0.000 0.900 262 S HN 0.244 nan 8.310 nan 0.000 0.505 263 I N 4.374 125.067 120.570 0.204 0.000 2.371 263 I HA 0.227 4.421 4.170 0.040 0.000 0.290 263 I C -2.107 174.050 176.117 0.066 0.000 1.028 263 I CA -2.307 59.069 61.300 0.127 0.000 1.345 263 I CB 0.750 38.766 38.000 0.026 0.000 1.407 263 I HN 0.342 nan 8.210 nan 0.000 0.501 264 P HA -0.009 nan 4.420 nan 0.000 0.261 264 P C -0.133 177.073 177.300 -0.157 0.000 1.203 264 P CA -0.197 62.760 63.100 -0.238 0.000 0.767 264 P CB -0.095 31.491 31.700 -0.190 0.000 0.785 265 T N 0.219 114.659 114.554 -0.191 0.000 2.905 265 T HA -0.041 4.333 4.350 0.040 0.000 0.299 265 T C 0.293 174.951 174.700 -0.070 0.000 1.024 265 T CA -0.312 61.729 62.100 -0.098 0.000 1.151 265 T CB -0.339 68.472 68.868 -0.095 0.000 0.987 265 T HN 0.486 nan 8.240 nan 0.000 0.535 266 D N 1.239 121.626 120.400 -0.023 0.000 2.708 266 D HA -0.198 4.466 4.640 0.040 0.000 0.236 266 D C 0.791 177.085 176.300 -0.010 0.000 1.146 266 D CA 1.118 55.118 54.000 -0.001 0.000 0.662 266 D CB -1.578 39.221 40.800 -0.001 0.000 1.059 266 D HN 0.905 nan 8.370 nan 0.000 0.428 267 N N 0.060 118.754 118.700 -0.010 0.000 2.244 267 N HA -0.166 4.598 4.740 0.040 0.000 0.183 267 N C 1.160 176.666 175.510 -0.006 0.000 1.016 267 N CA 1.193 54.236 53.050 -0.012 0.000 0.866 267 N CB 0.231 38.721 38.487 0.005 0.000 0.980 267 N HN 0.128 nan 8.380 nan 0.000 0.430 268 Q N -0.619 119.211 119.800 0.051 0.000 2.198 268 Q HA 0.294 4.658 4.340 0.040 0.000 0.209 268 Q C 0.669 176.712 176.000 0.071 0.000 0.848 268 Q CA 0.067 55.922 55.803 0.087 0.000 0.974 268 Q CB 0.867 29.727 28.738 0.203 0.000 1.115 268 Q HN 0.561 nan 8.270 nan 0.000 0.494 269 I N -1.210 119.387 120.570 0.046 0.000 4.607 269 I HA 0.115 4.309 4.170 0.040 0.000 0.324 269 I C 0.050 176.186 176.117 0.031 0.000 1.279 269 I CA 0.176 61.504 61.300 0.046 0.000 1.286 269 I CB 0.815 38.849 38.000 0.058 0.000 1.265 269 I HN -0.234 nan 8.210 nan 0.000 0.446 270 K N 1.861 122.269 120.400 0.014 0.000 2.378 270 K HA 0.685 5.029 4.320 0.040 0.000 0.252 270 K C -0.631 175.966 176.600 -0.005 0.000 0.931 270 K CA -0.367 55.924 56.287 0.007 0.000 0.794 270 K CB 2.565 35.063 32.500 -0.002 0.000 1.181 270 K HN -0.010 nan 8.250 nan 0.000 0.425 271 A N 2.464 125.286 122.820 0.004 0.000 2.267 271 A HA 0.748 5.092 4.320 0.040 0.000 0.271 271 A C -0.508 177.073 177.584 -0.004 0.000 1.131 271 A CA 0.102 52.142 52.037 0.005 0.000 0.818 271 A CB 0.042 19.054 19.000 0.020 0.000 1.118 271 A HN 0.796 nan 8.150 nan 0.000 0.501 272 R N -1.620 118.885 120.500 0.007 0.000 4.056 272 R HA -0.048 4.316 4.340 0.040 0.000 0.410 272 R C -0.591 175.675 176.300 -0.057 0.000 0.286 272 R CA 0.782 56.875 56.100 -0.011 0.000 1.305 272 R CB -0.557 29.731 30.300 -0.020 0.000 1.231 272 R HN 0.826 nan 8.270 nan 0.000 0.471 273 K N 0.000 120.342 120.400 -0.096 0.000 2.780 273 K HA 0.000 4.344 4.320 0.040 0.000 0.191 273 K CA 0.000 56.162 56.287 -0.209 0.000 0.838 273 K CB 0.000 32.282 32.500 -0.364 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543