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 2v2q_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMIKVLSPA KINLGLWVLG RLPSGYHEIL TLYQEIPFYD EIYIREGVLR DATA SEQUENCE VETNIGIPQE ENLVYKGLRE FERITGIEIN YSIFIQKNIP PGAGLGGGSS DATA SEQUENCE NLAVVLKKVN ELLGSPLSEE ELRELVGSIS ADAPFFLLGK SAIGRGKGEV DATA SEQUENCE LEPVETEISG KITLVIPQVS SSTGRVYSSL REEHFVTPEY AEEKIQRIIS DATA SEQUENCE GEVEEIENVL GDIARELYPE INEVYRFVEY LGFKPFVSGS GSTVYFFGGA DATA SEQUENCE SEELKKAAKM RGWKVVELEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 -1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 -1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 0 H N 2.887 121.986 119.070 0.049 0.000 3.563 0 H HA 0.209 4.767 4.556 0.003 0.000 0.219 0 H C 1.058 176.423 175.328 0.061 0.000 1.771 0 H CA -0.222 55.855 56.048 0.048 0.000 1.458 0 H CB -0.195 29.594 29.762 0.046 0.000 1.796 0 H HN 0.700 nan 8.280 nan 0.000 0.652 1 M N 3.117 122.790 119.600 0.121 0.000 2.323 1 M HA -0.061 4.421 4.480 0.003 0.000 0.386 1 M C -0.250 176.112 176.300 0.103 0.000 1.525 1 M CA 0.757 56.131 55.300 0.124 0.000 0.914 1 M CB -0.723 31.948 32.600 0.118 0.000 2.042 1 M HN 0.603 nan 8.290 nan 0.000 0.483 2 I N 3.644 124.264 120.570 0.084 0.000 2.530 2 I HA 0.514 4.686 4.170 0.003 0.000 0.297 2 I C -0.544 175.551 176.117 -0.036 0.000 1.011 2 I CA -1.029 60.283 61.300 0.020 0.000 1.107 2 I CB 1.792 39.792 38.000 -0.001 0.000 1.285 2 I HN 0.388 nan 8.210 nan 0.000 0.436 3 K N 4.690 125.032 120.400 -0.096 0.000 2.183 3 K HA 0.607 4.929 4.320 0.003 0.000 0.274 3 K C -1.202 175.290 176.600 -0.180 0.000 1.009 3 K CA -0.648 55.514 56.287 -0.207 0.000 0.888 3 K CB 2.427 34.786 32.500 -0.235 0.000 1.078 3 K HN 0.580 nan 8.250 nan 0.000 0.459 4 V N 5.151 124.945 119.914 -0.199 0.000 2.709 4 V HA 0.409 4.531 4.120 0.003 0.000 0.308 4 V C -0.785 175.200 176.094 -0.180 0.000 1.062 4 V CA -0.970 61.230 62.300 -0.167 0.000 0.901 4 V CB 1.891 33.636 31.823 -0.131 0.000 1.003 4 V HN 0.613 nan 8.190 nan 0.000 0.425 5 L N 4.448 125.559 121.223 -0.186 0.000 2.350 5 L HA 0.543 4.885 4.340 0.003 0.000 0.275 5 L C 0.331 177.161 176.870 -0.067 0.000 1.099 5 L CA 0.061 54.790 54.840 -0.185 0.000 0.808 5 L CB 1.744 43.555 42.059 -0.413 0.000 1.149 5 L HN 0.636 nan 8.230 nan 0.000 0.442 6 S N 4.530 120.228 115.700 -0.003 0.000 2.622 6 S HA 0.469 4.941 4.470 0.003 0.000 0.283 6 S C -2.428 172.187 174.600 0.025 0.000 1.197 6 S CA -1.507 56.671 58.200 -0.037 0.000 1.146 6 S CB 0.812 63.932 63.200 -0.132 0.000 1.007 6 S HN 0.285 nan 8.310 nan 0.000 0.478 7 P HA 0.391 nan 4.420 nan 0.000 0.276 7 P C -0.660 176.655 177.300 0.025 0.000 1.244 7 P CA -0.452 62.702 63.100 0.090 0.000 0.801 7 P CB 0.864 32.706 31.700 0.238 0.000 1.006 8 A N 2.099 124.933 122.820 0.023 0.000 2.252 8 A HA 0.632 4.954 4.320 0.003 0.000 0.305 8 A C 0.079 177.900 177.584 0.396 0.000 1.097 8 A CA -0.206 51.929 52.037 0.162 0.000 0.849 8 A CB 0.193 19.256 19.000 0.105 0.000 1.142 8 A HN 0.600 nan 8.150 nan 0.000 0.499 9 K N -0.381 120.276 120.400 0.430 0.000 2.340 9 K HA 0.764 5.085 4.320 0.003 0.000 0.244 9 K C -0.773 175.879 176.600 0.087 0.000 0.973 9 K CA -0.438 56.000 56.287 0.252 0.000 0.828 9 K CB 1.191 33.793 32.500 0.171 0.000 1.226 9 K HN 0.808 nan 8.250 nan 0.000 0.437 10 I N -1.595 118.941 120.570 -0.057 0.000 2.740 10 I HA 0.530 4.701 4.170 0.003 0.000 0.303 10 I C -1.338 174.681 176.117 -0.163 0.000 1.044 10 I CA -1.235 59.964 61.300 -0.169 0.000 1.064 10 I CB 2.189 39.889 38.000 -0.499 0.000 1.249 10 I HN 0.518 nan 8.210 nan 0.000 0.433 11 N N 4.865 123.491 118.700 -0.123 0.000 2.422 11 N HA 0.396 5.138 4.740 0.003 0.000 0.264 11 N C -0.706 174.756 175.510 -0.079 0.000 1.063 11 N CA -0.370 52.584 53.050 -0.160 0.000 0.959 11 N CB 1.266 39.653 38.487 -0.167 0.000 1.087 11 N HN 0.540 nan 8.380 nan 0.000 0.483 12 L N 2.682 123.846 121.223 -0.097 0.000 2.648 12 L HA 0.413 4.755 4.340 0.003 0.000 0.238 12 L C 0.688 177.539 176.870 -0.031 0.000 1.316 12 L CA -0.439 54.397 54.840 -0.007 0.000 1.241 12 L CB -0.885 41.174 42.059 -0.000 0.000 1.499 12 L HN 0.767 nan 8.230 nan 0.000 0.411 13 G N 1.426 110.144 108.800 -0.136 0.000 2.911 13 G HA2 -0.079 3.883 3.960 0.003 0.000 0.686 13 G HA3 -0.079 3.883 3.960 0.003 0.000 0.686 13 G C -1.559 172.980 174.900 -0.603 0.000 1.136 13 G CA -0.871 43.956 45.100 -0.455 0.000 0.764 13 G HN 0.287 nan 8.290 nan 0.000 0.626 14 L N 1.933 122.536 121.223 -1.033 0.000 2.455 14 L HA 0.889 5.231 4.340 0.003 0.000 0.264 14 L C -0.949 175.403 176.870 -0.863 0.000 0.968 14 L CA -1.088 53.371 54.840 -0.635 0.000 0.827 14 L CB 1.576 43.414 42.059 -0.368 0.000 1.317 14 L HN 0.724 nan 8.230 nan 0.000 0.407 15 W N 4.532 125.815 121.300 -0.028 0.000 2.883 15 W HA 0.555 5.221 4.660 0.010 0.000 0.335 15 W C -1.167 175.367 176.519 0.025 0.000 1.083 15 W CA -0.819 56.535 57.345 0.015 0.000 1.233 15 W CB 2.122 31.626 29.460 0.073 0.000 1.412 15 W HN 0.111 nan 8.180 nan 0.000 0.490 16 V N 4.595 124.606 119.914 0.161 0.000 2.383 16 V HA 0.180 4.301 4.120 0.003 0.000 0.275 16 V C 0.720 176.981 176.094 0.278 0.000 1.036 16 V CA -0.143 62.228 62.300 0.118 0.000 0.889 16 V CB 1.411 33.112 31.823 -0.203 0.000 0.985 16 V HN 0.533 nan 8.190 nan 0.000 0.459 17 L N 3.609 125.058 121.223 0.377 0.000 2.408 17 L HA 0.588 4.929 4.340 0.003 0.000 0.215 17 L C 1.070 178.247 176.870 0.510 0.000 1.081 17 L CA 0.765 55.844 54.840 0.399 0.000 0.840 17 L CB 0.105 42.321 42.059 0.262 0.000 1.002 17 L HN 0.823 nan 8.230 nan 0.000 0.468 18 G N -0.315 108.846 108.800 0.601 0.000 2.349 18 G HA2 0.381 4.343 3.960 0.003 0.000 0.294 18 G HA3 0.381 4.343 3.960 0.003 0.000 0.294 18 G C -1.757 173.400 174.900 0.428 0.000 1.380 18 G CA -0.869 44.492 45.100 0.435 0.000 0.811 18 G HN -0.178 nan 8.290 nan 0.000 0.519 19 R N -0.384 120.201 120.500 0.142 0.000 2.254 19 R HA 0.658 5.000 4.340 0.003 0.000 0.318 19 R C 0.073 176.362 176.300 -0.020 0.000 1.031 19 R CA -0.307 55.779 56.100 -0.022 0.000 0.905 19 R CB 0.931 31.186 30.300 -0.074 0.000 1.050 19 R HN 0.406 nan 8.270 nan 0.000 0.456 20 L N 5.556 126.761 121.223 -0.031 0.000 2.379 20 L HA 0.402 4.744 4.340 0.003 0.000 0.269 20 L C -1.089 175.778 176.870 -0.005 0.000 1.084 20 L CA -1.974 52.870 54.840 0.007 0.000 0.802 20 L CB 1.394 43.479 42.059 0.043 0.000 1.175 20 L HN 0.563 nan 8.230 nan 0.000 0.448 21 P HA -0.105 nan 4.420 nan 0.000 0.223 21 P C 1.069 178.376 177.300 0.012 0.000 1.144 21 P CA 0.857 63.957 63.100 -0.001 0.000 0.783 21 P CB 0.170 31.867 31.700 -0.004 0.000 0.771 22 S N -0.631 115.084 115.700 0.025 0.000 2.419 22 S HA 0.079 4.551 4.470 0.003 0.000 0.233 22 S C 1.924 176.610 174.600 0.144 0.000 1.016 22 S CA 1.251 59.489 58.200 0.064 0.000 0.974 22 S CB -0.992 62.218 63.200 0.017 0.000 0.786 22 S HN 0.401 nan 8.310 nan 0.000 0.492 23 G N -0.479 108.376 108.800 0.092 0.000 2.194 23 G HA2 -0.243 3.719 3.960 0.003 0.000 0.236 23 G HA3 -0.243 3.719 3.960 0.003 0.000 0.236 23 G C 0.011 174.901 174.900 -0.016 0.000 0.987 23 G CA -0.057 45.071 45.100 0.046 0.000 0.635 23 G HN 0.434 nan 8.290 nan 0.000 0.520 24 Y N 0.428 120.640 120.300 -0.147 0.000 2.340 24 Y HA 0.697 5.248 4.550 0.002 0.000 0.327 24 Y C 1.047 176.784 175.900 -0.271 0.000 1.321 24 Y CA -0.260 57.745 58.100 -0.158 0.000 1.433 24 Y CB 0.758 39.166 38.460 -0.087 0.000 1.373 24 Y HN 0.269 nan 8.280 nan 0.000 0.538 25 H N -0.864 118.246 119.070 0.068 0.000 2.572 25 H HA 0.268 4.825 4.556 0.002 0.000 0.359 25 H C -0.941 174.492 175.328 0.175 0.000 1.134 25 H CA -1.013 55.124 56.048 0.149 0.000 1.187 25 H CB 1.408 31.285 29.762 0.192 0.000 1.597 25 H HN 0.487 nan 8.280 nan 0.000 0.524 26 E N 3.458 123.844 120.200 0.309 0.000 2.313 26 E HA 0.340 4.692 4.350 0.003 0.000 0.276 26 E C -0.626 176.140 176.600 0.276 0.000 1.031 26 E CA -0.431 56.117 56.400 0.246 0.000 0.857 26 E CB 0.652 30.472 29.700 0.199 0.000 1.040 26 E HN 0.577 nan 8.360 nan 0.000 0.408 27 I N 0.993 121.698 120.570 0.226 0.000 3.042 27 I HA 0.554 4.725 4.170 0.003 0.000 0.310 27 I C -1.604 174.620 176.117 0.179 0.000 1.117 27 I CA -1.245 60.185 61.300 0.216 0.000 1.003 27 I CB 1.757 39.878 38.000 0.203 0.000 1.228 27 I HN 0.428 nan 8.210 nan 0.000 0.443 28 L N 2.221 123.570 121.223 0.210 0.000 2.385 28 L HA 0.710 5.052 4.340 0.003 0.000 0.273 28 L C -0.558 176.446 176.870 0.223 0.000 0.990 28 L CA -0.192 54.762 54.840 0.190 0.000 0.821 28 L CB 2.180 44.346 42.059 0.177 0.000 1.279 28 L HN 0.876 nan 8.230 nan 0.000 0.412 29 T N 2.975 117.559 114.554 0.049 0.000 2.889 29 T HA 0.483 4.835 4.350 0.003 0.000 0.315 29 T C -1.868 172.718 174.700 -0.190 0.000 1.291 29 T CA -0.457 61.583 62.100 -0.100 0.000 1.028 29 T CB 1.489 70.124 68.868 -0.389 0.000 1.235 29 T HN 0.323 nan 8.240 nan 0.000 0.491 30 L N 4.843 125.967 121.223 -0.164 0.000 2.283 30 L HA 0.575 4.917 4.340 0.003 0.000 0.281 30 L C -1.371 175.317 176.870 -0.303 0.000 1.033 30 L CA -0.483 54.261 54.840 -0.161 0.000 0.848 30 L CB -0.245 41.797 42.059 -0.028 0.000 1.226 30 L HN 0.641 nan 8.230 nan 0.000 0.429 31 Y N 3.282 123.372 120.300 -0.350 0.000 2.359 31 Y HA 0.486 5.038 4.550 0.003 0.000 0.330 31 Y C 0.396 175.982 175.900 -0.523 0.000 1.143 31 Y CA 0.119 57.792 58.100 -0.712 0.000 1.318 31 Y CB 0.872 38.328 38.460 -1.674 0.000 1.234 31 Y HN 0.574 nan 8.280 nan 0.000 0.522 32 Q N 2.857 122.529 119.800 -0.213 0.000 2.290 32 Q HA 0.217 4.559 4.340 0.003 0.000 0.269 32 Q C -1.047 175.009 176.000 0.093 0.000 1.016 32 Q CA -0.645 55.148 55.803 -0.017 0.000 0.754 32 Q CB 1.266 29.976 28.738 -0.047 0.000 1.247 32 Q HN 0.687 nan 8.270 nan 0.000 0.451 33 E N 4.516 124.902 120.200 0.310 0.000 2.376 33 E HA 0.242 4.593 4.350 0.003 0.000 0.266 33 E C -0.557 176.110 176.600 0.111 0.000 1.009 33 E CA -0.152 56.406 56.400 0.263 0.000 0.902 33 E CB 0.433 30.261 29.700 0.214 0.000 0.972 33 E HN 0.691 nan 8.360 nan 0.000 0.439 34 I N 1.779 122.390 120.570 0.068 0.000 2.603 34 I HA 0.458 4.630 4.170 0.003 0.000 0.300 34 I C -2.237 173.807 176.117 -0.121 0.000 1.017 34 I CA -2.970 58.316 61.300 -0.022 0.000 1.098 34 I CB 2.021 39.990 38.000 -0.052 0.000 1.279 34 I HN 0.316 nan 8.210 nan 0.000 0.437 35 P HA 0.076 nan 4.420 nan 0.000 0.235 35 P C -1.006 176.028 177.300 -0.444 0.000 1.720 35 P CA 0.513 63.416 63.100 -0.328 0.000 1.003 35 P CB -0.699 30.984 31.700 -0.028 0.000 1.968 36 F N 2.990 122.417 119.950 -0.871 0.000 2.671 36 F HA 0.423 4.951 4.527 0.003 0.000 0.332 36 F C -1.695 173.789 175.800 -0.527 0.000 1.189 36 F CA -2.054 55.641 58.000 -0.508 0.000 0.988 36 F CB 1.074 39.924 39.000 -0.250 0.000 1.258 36 F HN -0.090 nan 8.300 nan 0.000 0.471 37 Y N 3.297 123.525 120.300 -0.120 0.000 2.409 37 Y HA 0.415 4.967 4.550 0.003 0.000 0.343 37 Y C 0.109 175.848 175.900 -0.269 0.000 0.973 37 Y CA -1.174 56.814 58.100 -0.186 0.000 1.064 37 Y CB 1.149 39.566 38.460 -0.071 0.000 1.207 37 Y HN 0.391 nan 8.280 nan 0.000 0.452 38 D N 2.187 122.521 120.400 -0.111 0.000 2.362 38 D HA 0.143 4.785 4.640 0.003 0.000 0.242 38 D C -0.506 175.773 176.300 -0.035 0.000 1.132 38 D CA -0.055 53.886 54.000 -0.098 0.000 0.907 38 D CB 0.926 41.644 40.800 -0.136 0.000 1.195 38 D HN 0.578 nan 8.370 nan 0.000 0.429 39 E N 1.045 121.233 120.200 -0.021 0.000 2.158 39 E HA 0.457 4.809 4.350 0.003 0.000 0.271 39 E C -0.375 176.195 176.600 -0.050 0.000 0.911 39 E CA -0.515 55.846 56.400 -0.066 0.000 0.767 39 E CB 1.813 31.489 29.700 -0.040 0.000 1.120 39 E HN 0.280 nan 8.360 nan 0.000 0.405 40 I N 3.227 123.702 120.570 -0.157 0.000 2.406 40 I HA 0.277 4.449 4.170 0.003 0.000 0.290 40 I C -0.962 175.061 176.117 -0.156 0.000 0.999 40 I CA -0.892 60.372 61.300 -0.061 0.000 1.124 40 I CB 0.914 38.877 38.000 -0.063 0.000 1.289 40 I HN 0.440 nan 8.210 nan 0.000 0.441 41 Y N 6.411 126.765 120.300 0.090 0.000 2.335 41 Y HA 0.523 5.075 4.550 0.003 0.000 0.339 41 Y C 0.109 176.054 175.900 0.075 0.000 0.987 41 Y CA -0.606 57.541 58.100 0.078 0.000 1.140 41 Y CB 1.208 39.727 38.460 0.098 0.000 1.173 41 Y HN 0.355 nan 8.280 nan 0.000 0.486 42 I N 5.394 126.054 120.570 0.151 0.000 2.359 42 I HA 0.416 4.588 4.170 0.003 0.000 0.284 42 I C -0.313 175.913 176.117 0.182 0.000 1.018 42 I CA -0.479 60.892 61.300 0.119 0.000 1.173 42 I CB 0.795 38.782 38.000 -0.020 0.000 1.326 42 I HN 0.548 nan 8.210 nan 0.000 0.462 43 R N 4.566 125.197 120.500 0.219 0.000 2.732 43 R HA 0.444 4.786 4.340 0.003 0.000 0.278 43 R C -0.540 175.901 176.300 0.234 0.000 0.976 43 R CA -0.906 55.315 56.100 0.202 0.000 0.963 43 R CB 1.862 32.237 30.300 0.126 0.000 1.150 43 R HN 0.505 nan 8.270 nan 0.000 0.478 44 E N 0.677 120.970 120.200 0.156 0.000 2.344 44 E HA 0.330 4.681 4.350 0.003 0.000 0.270 44 E C 0.166 176.752 176.600 -0.023 0.000 1.021 44 E CA 0.018 56.407 56.400 -0.018 0.000 0.887 44 E CB 1.140 30.838 29.700 -0.004 0.000 0.997 44 E HN 0.772 nan 8.360 nan 0.000 0.429 45 G N 0.996 109.751 108.800 -0.074 0.000 2.336 45 G HA2 0.106 4.068 3.960 0.003 0.000 0.286 45 G HA3 0.106 4.068 3.960 0.003 0.000 0.286 45 G C -0.962 173.923 174.900 -0.025 0.000 1.269 45 G CA -0.915 44.167 45.100 -0.030 0.000 0.873 45 G HN 0.356 nan 8.290 nan 0.000 0.494 46 V N 0.992 120.910 119.914 0.006 0.000 2.715 46 V HA 0.312 4.434 4.120 0.003 0.000 0.299 46 V C 1.074 177.204 176.094 0.060 0.000 1.054 46 V CA -0.354 61.961 62.300 0.024 0.000 1.077 46 V CB 1.344 33.185 31.823 0.029 0.000 0.972 46 V HN 0.786 nan 8.190 nan 0.000 0.484 47 L N 6.205 127.476 121.223 0.080 0.000 2.791 47 L HA 0.104 4.446 4.340 0.003 0.000 0.276 47 L C 0.242 177.218 176.870 0.177 0.000 1.136 47 L CA 1.165 56.087 54.840 0.137 0.000 1.008 47 L CB -0.819 41.323 42.059 0.140 0.000 1.348 47 L HN 0.574 nan 8.230 nan 0.000 0.476 48 R N 3.720 124.312 120.500 0.153 0.000 2.575 48 R HA 0.600 4.942 4.340 0.003 0.000 0.293 48 R C -1.769 174.599 176.300 0.113 0.000 0.983 48 R CA -0.638 55.527 56.100 0.108 0.000 0.887 48 R CB 2.113 32.463 30.300 0.083 0.000 1.184 48 R HN 0.297 nan 8.270 nan 0.000 0.445 49 V N 4.545 124.491 119.914 0.054 0.000 2.357 49 V HA 0.356 4.478 4.120 0.003 0.000 0.281 49 V C -0.412 175.645 176.094 -0.061 0.000 1.015 49 V CA -0.766 61.550 62.300 0.026 0.000 0.827 49 V CB 1.536 33.407 31.823 0.080 0.000 1.018 49 V HN 0.676 nan 8.190 nan 0.000 0.432 50 E N 2.573 122.722 120.200 -0.084 0.000 2.244 50 E HA 0.815 5.167 4.350 0.003 0.000 0.266 50 E C -0.292 175.978 176.600 -0.550 0.000 0.914 50 E CA -0.914 55.377 56.400 -0.182 0.000 0.794 50 E CB 2.451 32.170 29.700 0.032 0.000 1.210 50 E HN 0.628 nan 8.360 nan 0.000 0.414 51 T N -1.714 112.530 114.554 -0.517 0.000 2.888 51 T HA 0.272 4.624 4.350 0.003 0.000 0.288 51 T C 0.360 174.777 174.700 -0.472 0.000 1.063 51 T CA -0.975 60.739 62.100 -0.645 0.000 1.010 51 T CB 0.928 69.612 68.868 -0.306 0.000 1.214 51 T HN 0.561 nan 8.240 nan 0.000 0.533 52 N N 0.214 118.756 118.700 -0.262 0.000 2.268 52 N HA 0.114 4.856 4.740 0.003 0.000 0.204 52 N C 0.904 176.420 175.510 0.010 0.000 1.124 52 N CA -0.134 52.942 53.050 0.043 0.000 0.838 52 N CB -0.493 38.103 38.487 0.183 0.000 0.994 52 N HN 0.872 nan 8.380 nan 0.000 0.489 53 I N -6.192 114.352 120.570 -0.043 0.000 4.160 53 I HA 0.545 4.717 4.170 0.003 0.000 0.325 53 I C 0.775 176.874 176.117 -0.030 0.000 1.455 53 I CA -0.384 60.901 61.300 -0.026 0.000 1.142 53 I CB 0.499 38.481 38.000 -0.029 0.000 1.262 53 I HN -0.058 nan 8.210 nan 0.000 0.483 54 G N 2.449 111.225 108.800 -0.040 0.000 2.147 54 G HA2 -0.243 3.719 3.960 0.003 0.000 0.244 54 G HA3 -0.243 3.719 3.960 0.003 0.000 0.244 54 G C 0.083 174.957 174.900 -0.043 0.000 1.005 54 G CA 0.100 45.180 45.100 -0.033 0.000 0.713 54 G HN 0.488 nan 8.290 nan 0.000 0.515 55 I N 1.765 122.298 120.570 -0.061 0.000 2.587 55 I HA 0.153 4.325 4.170 0.003 0.000 0.284 55 I C -1.440 174.639 176.117 -0.064 0.000 1.134 55 I CA -1.572 59.694 61.300 -0.058 0.000 1.410 55 I CB 0.625 38.585 38.000 -0.067 0.000 1.392 55 I HN -0.069 nan 8.210 nan 0.000 0.545 56 P HA -0.036 nan 4.420 nan 0.000 0.264 56 P C 0.382 177.627 177.300 -0.091 0.000 1.193 56 P CA -0.040 63.021 63.100 -0.065 0.000 0.763 56 P CB 0.593 32.267 31.700 -0.043 0.000 0.810 57 Q N 2.393 122.102 119.800 -0.151 0.000 2.152 57 Q HA -0.283 4.059 4.340 0.003 0.000 0.206 57 Q C 1.054 176.887 176.000 -0.279 0.000 0.985 57 Q CA 1.928 57.576 55.803 -0.258 0.000 0.863 57 Q CB 0.034 28.529 28.738 -0.407 0.000 0.904 57 Q HN 0.448 nan 8.270 nan 0.000 0.422 58 E N 0.604 120.680 120.200 -0.207 0.000 2.118 58 E HA -0.190 4.161 4.350 0.003 0.000 0.195 58 E C 1.536 178.169 176.600 0.056 0.000 0.992 58 E CA 1.624 57.995 56.400 -0.048 0.000 0.804 58 E CB -0.040 29.644 29.700 -0.025 0.000 0.741 58 E HN 0.487 nan 8.360 nan 0.000 0.458 59 E N 0.379 120.588 120.200 0.015 0.000 2.478 59 E HA 0.008 4.360 4.350 0.003 0.000 0.194 59 E C 0.284 176.909 176.600 0.042 0.000 1.045 59 E CA -0.212 56.207 56.400 0.033 0.000 0.868 59 E CB 0.042 29.750 29.700 0.012 0.000 0.885 59 E HN 0.119 nan 8.360 nan 0.000 0.505 60 N N 1.557 120.282 118.700 0.043 0.000 2.470 60 N HA 0.006 4.748 4.740 0.003 0.000 0.268 60 N C 0.947 176.511 175.510 0.089 0.000 1.136 60 N CA 0.069 53.146 53.050 0.045 0.000 0.961 60 N CB 0.968 39.467 38.487 0.021 0.000 1.067 60 N HN 0.111 nan 8.380 nan 0.000 0.468 61 L N 3.297 124.550 121.223 0.050 0.000 2.131 61 L HA -0.140 4.202 4.340 0.003 0.000 0.210 61 L C 2.066 178.963 176.870 0.046 0.000 1.092 61 L CA 0.717 55.586 54.840 0.048 0.000 0.759 61 L CB -0.157 41.918 42.059 0.027 0.000 0.903 61 L HN 0.410 nan 8.230 nan 0.000 0.435 62 V N -1.020 118.918 119.914 0.040 0.000 2.358 62 V HA -0.313 3.809 4.120 0.003 0.000 0.246 62 V C 2.213 178.348 176.094 0.070 0.000 1.047 62 V CA 1.682 64.000 62.300 0.031 0.000 1.035 62 V CB -0.652 31.176 31.823 0.008 0.000 0.658 62 V HN 0.369 nan 8.190 nan 0.000 0.452 63 Y N 1.246 121.540 120.300 -0.010 0.000 2.163 63 Y HA -0.187 4.365 4.550 0.003 0.000 0.288 63 Y C 2.501 178.413 175.900 0.020 0.000 1.136 63 Y CA 1.692 59.795 58.100 0.004 0.000 1.147 63 Y CB -0.194 38.267 38.460 0.001 0.000 0.987 63 Y HN 0.148 nan 8.280 nan 0.000 0.509 64 K N -0.621 119.812 120.400 0.054 0.000 2.063 64 K HA -0.152 4.170 4.320 0.003 0.000 0.208 64 K C 2.326 178.902 176.600 -0.040 0.000 1.048 64 K CA 1.243 57.525 56.287 -0.009 0.000 0.928 64 K CB -0.682 31.852 32.500 0.056 0.000 0.713 64 K HN 0.488 nan 8.250 nan 0.000 0.442 65 G N 1.359 110.155 108.800 -0.007 0.000 2.404 65 G HA2 -0.206 3.756 3.960 0.003 0.000 0.215 65 G HA3 -0.206 3.756 3.960 0.003 0.000 0.215 65 G C 1.493 176.416 174.900 0.037 0.000 1.174 65 G CA 0.470 45.584 45.100 0.023 0.000 0.780 65 G HN 0.086 nan 8.290 nan 0.000 0.537 66 L N -0.202 120.998 121.223 -0.039 0.000 2.093 66 L HA 0.019 4.361 4.340 0.003 0.000 0.208 66 L C 3.145 179.978 176.870 -0.061 0.000 1.085 66 L CA 0.560 55.365 54.840 -0.058 0.000 0.755 66 L CB -0.239 41.753 42.059 -0.113 0.000 0.904 66 L HN 0.051 nan 8.230 nan 0.000 0.435 67 R N -0.021 120.347 120.500 -0.221 0.000 2.092 67 R HA -0.161 4.181 4.340 0.003 0.000 0.231 67 R C 2.110 178.373 176.300 -0.061 0.000 1.119 67 R CA 1.092 57.065 56.100 -0.212 0.000 0.970 67 R CB -0.297 29.773 30.300 -0.383 0.000 0.864 67 R HN 0.291 nan 8.270 nan 0.000 0.440 68 E N 0.191 120.375 120.200 -0.027 0.000 2.106 68 E HA -0.124 4.228 4.350 0.003 0.000 0.192 68 E C 1.687 178.313 176.600 0.044 0.000 0.984 68 E CA 0.838 57.242 56.400 0.006 0.000 0.806 68 E CB -0.341 29.363 29.700 0.006 0.000 0.750 68 E HN 0.212 nan 8.360 nan 0.000 0.458 69 F N 1.411 121.328 119.950 -0.055 0.000 2.065 69 F HA -0.233 4.295 4.527 0.003 0.000 0.298 69 F C 2.100 177.882 175.800 -0.030 0.000 1.112 69 F CA 2.134 60.112 58.000 -0.037 0.000 1.212 69 F CB -0.050 38.930 39.000 -0.033 0.000 0.975 69 F HN 0.081 nan 8.300 nan 0.000 0.476 70 E N -0.335 120.016 120.200 0.252 0.000 2.085 70 E HA -0.286 4.066 4.350 0.003 0.000 0.194 70 E C 2.361 178.989 176.600 0.046 0.000 0.994 70 E CA 1.184 57.669 56.400 0.141 0.000 0.801 70 E CB -0.297 29.450 29.700 0.078 0.000 0.743 70 E HN 0.358 nan 8.360 nan 0.000 0.453 71 R N 0.671 121.180 120.500 0.016 0.000 2.081 71 R HA -0.136 4.206 4.340 0.003 0.000 0.235 71 R C 2.189 178.469 176.300 -0.033 0.000 1.131 71 R CA 1.155 57.250 56.100 -0.010 0.000 0.960 71 R CB -0.091 30.200 30.300 -0.015 0.000 0.856 71 R HN 0.171 nan 8.270 nan 0.000 0.436 72 I N -0.973 119.557 120.570 -0.067 0.000 2.235 72 I HA -0.173 3.999 4.170 0.003 0.000 0.241 72 I C 2.392 178.437 176.117 -0.121 0.000 1.085 72 I CA 1.266 62.502 61.300 -0.107 0.000 1.378 72 I CB -0.231 37.671 38.000 -0.163 0.000 1.076 72 I HN 0.151 nan 8.210 nan 0.000 0.415 73 T N -0.721 113.734 114.554 -0.164 0.000 3.043 73 T HA 0.071 4.423 4.350 0.003 0.000 0.263 73 T C 1.498 176.174 174.700 -0.040 0.000 1.094 73 T CA 1.100 63.113 62.100 -0.145 0.000 1.127 73 T CB -0.205 68.512 68.868 -0.252 0.000 0.905 73 T HN 0.663 nan 8.240 nan 0.000 0.490 74 G N 0.938 109.732 108.800 -0.010 0.000 2.245 74 G HA2 -0.248 3.714 3.960 0.003 0.000 0.264 74 G HA3 -0.248 3.714 3.960 0.003 0.000 0.264 74 G C 0.260 175.184 174.900 0.040 0.000 0.985 74 G CA 0.446 45.553 45.100 0.012 0.000 0.625 74 G HN 0.615 nan 8.290 nan 0.000 0.536 75 I N 1.232 121.845 120.570 0.072 0.000 2.638 75 I HA 0.248 4.420 4.170 0.003 0.000 0.286 75 I C 0.624 176.808 176.117 0.111 0.000 1.088 75 I CA -0.343 61.018 61.300 0.101 0.000 1.397 75 I CB 0.692 38.785 38.000 0.156 0.000 1.414 75 I HN -0.003 nan 8.210 nan 0.000 0.566 76 E N 5.321 125.566 120.200 0.075 0.000 2.229 76 E HA 0.236 4.588 4.350 0.003 0.000 0.283 76 E C -0.619 176.014 176.600 0.054 0.000 1.030 76 E CA -0.645 55.788 56.400 0.055 0.000 0.836 76 E CB 1.304 31.019 29.700 0.025 0.000 1.068 76 E HN 0.261 nan 8.360 nan 0.000 0.401 77 I N 3.336 123.939 120.570 0.056 0.000 2.322 77 I HA 0.078 4.250 4.170 0.003 0.000 0.292 77 I C 0.229 176.356 176.117 0.016 0.000 1.060 77 I CA -0.104 61.230 61.300 0.056 0.000 1.309 77 I CB -0.473 37.547 38.000 0.034 0.000 1.415 77 I HN 0.264 nan 8.210 nan 0.000 0.492 78 N N 6.733 125.373 118.700 -0.100 0.000 3.114 78 N HA 0.337 5.079 4.740 0.003 0.000 0.289 78 N C -1.406 173.838 175.510 -0.444 0.000 1.519 78 N CA -0.241 52.681 53.050 -0.213 0.000 1.026 78 N CB 0.430 38.782 38.487 -0.227 0.000 1.306 78 N HN 0.380 nan 8.380 nan 0.000 0.495 79 Y N -0.570 119.731 120.300 0.000 0.000 2.433 79 Y HA 0.356 4.908 4.550 0.003 0.000 0.337 79 Y C -0.168 175.750 175.900 0.030 0.000 1.026 79 Y CA -0.924 57.181 58.100 0.007 0.000 1.037 79 Y CB 1.818 40.264 38.460 -0.024 0.000 1.245 79 Y HN 0.024 nan 8.280 nan 0.000 0.443 80 S N 4.468 120.289 115.700 0.202 0.000 2.457 80 S HA 0.603 5.075 4.470 0.003 0.000 0.289 80 S C -0.720 173.986 174.600 0.177 0.000 1.163 80 S CA -0.561 57.735 58.200 0.159 0.000 1.078 80 S CB 0.267 63.539 63.200 0.120 0.000 0.987 80 S HN 0.314 nan 8.310 nan 0.000 0.482 81 I N 3.765 124.428 120.570 0.156 0.000 2.389 81 I HA 0.407 4.579 4.170 0.003 0.000 0.288 81 I C -0.708 175.515 176.117 0.175 0.000 0.999 81 I CA -0.592 60.794 61.300 0.143 0.000 1.129 81 I CB 0.864 38.909 38.000 0.075 0.000 1.288 81 I HN 0.550 nan 8.210 nan 0.000 0.444 82 F N 7.424 127.432 119.950 0.097 0.000 2.444 82 F HA 0.612 5.141 4.527 0.003 0.000 0.342 82 F C -0.396 175.489 175.800 0.141 0.000 1.121 82 F CA -0.595 57.459 58.000 0.090 0.000 0.997 82 F CB 1.212 40.236 39.000 0.040 0.000 1.130 82 F HN 0.259 nan 8.300 nan 0.000 0.454 83 I N 5.929 126.246 120.570 -0.421 0.000 2.355 83 I HA 0.250 4.422 4.170 0.003 0.000 0.288 83 I C -0.526 175.446 176.117 -0.241 0.000 0.999 83 I CA -0.654 60.530 61.300 -0.195 0.000 1.163 83 I CB 1.515 39.403 38.000 -0.187 0.000 1.316 83 I HN 0.468 nan 8.210 nan 0.000 0.454 84 Q N 6.280 126.143 119.800 0.104 0.000 2.323 84 Q HA 0.188 4.530 4.340 0.003 0.000 0.257 84 Q C -0.600 175.407 176.000 0.012 0.000 1.022 84 Q CA -0.395 55.492 55.803 0.140 0.000 0.919 84 Q CB 1.030 29.933 28.738 0.277 0.000 1.220 84 Q HN 0.323 nan 8.270 nan 0.000 0.427 85 K N 3.236 123.615 120.400 -0.034 0.000 2.250 85 K HA 0.166 4.488 4.320 0.003 0.000 0.280 85 K C 0.098 176.665 176.600 -0.055 0.000 1.098 85 K CA -0.153 56.091 56.287 -0.072 0.000 0.916 85 K CB 0.603 33.053 32.500 -0.083 0.000 1.209 85 K HN 0.501 nan 8.250 nan 0.000 0.461 86 N N 1.570 120.204 118.700 -0.111 0.000 2.415 86 N HA 0.074 4.816 4.740 0.003 0.000 0.174 86 N C 0.509 175.869 175.510 -0.249 0.000 1.048 86 N CA 0.251 53.230 53.050 -0.118 0.000 0.895 86 N CB 0.579 38.991 38.487 -0.124 0.000 1.036 86 N HN 0.434 nan 8.380 nan 0.000 0.449 87 I N 3.496 123.825 120.570 -0.402 0.000 2.363 87 I HA 0.170 4.342 4.170 0.003 0.000 0.292 87 I C -2.260 173.791 176.117 -0.111 0.000 1.075 87 I CA -1.672 59.406 61.300 -0.371 0.000 1.333 87 I CB 0.732 38.488 38.000 -0.407 0.000 1.415 87 I HN -0.271 nan 8.210 nan 0.000 0.502 88 P HA 0.171 nan 4.420 nan 0.000 0.271 88 P C -2.438 174.859 177.300 -0.005 0.000 1.216 88 P CA -1.086 62.023 63.100 0.015 0.000 0.771 88 P CB -0.081 31.654 31.700 0.058 0.000 0.864 89 P HA 0.143 nan 4.420 nan 0.000 0.271 89 P C 0.902 178.191 177.300 -0.019 0.000 1.216 89 P CA 0.760 63.848 63.100 -0.019 0.000 0.771 89 P CB 0.273 31.959 31.700 -0.022 0.000 0.864 90 G N 2.386 111.177 108.800 -0.016 0.000 2.143 90 G HA2 -0.229 3.732 3.960 0.003 0.000 0.249 90 G HA3 -0.229 3.732 3.960 0.003 0.000 0.249 90 G C 0.795 175.668 174.900 -0.045 0.000 0.981 90 G CA 0.165 45.242 45.100 -0.038 0.000 0.665 90 G HN 0.724 nan 8.290 nan 0.000 0.528 91 A N -0.127 122.688 122.820 -0.008 0.000 2.308 91 A HA 0.612 4.933 4.320 0.003 0.000 0.217 91 A C 2.365 179.966 177.584 0.029 0.000 1.216 91 A CA 1.553 53.594 52.037 0.008 0.000 0.864 91 A CB -0.349 18.679 19.000 0.046 0.000 0.902 91 A HN 2.387 nan 8.150 nan 0.000 0.499 92 G N -0.810 108.010 108.800 0.034 0.000 2.160 92 G HA2 -0.235 3.727 3.960 0.003 0.000 0.251 92 G HA3 -0.235 3.727 3.960 0.003 0.000 0.251 92 G C 0.478 175.431 174.900 0.089 0.000 1.008 92 G CA 0.557 45.690 45.100 0.055 0.000 0.724 92 G HN 0.562 nan 8.290 nan 0.000 0.514 93 L N -0.407 120.875 121.223 0.099 0.000 2.728 93 L HA 0.432 4.774 4.340 0.003 0.000 0.238 93 L C 2.068 179.052 176.870 0.190 0.000 1.143 93 L CA 0.352 55.272 54.840 0.133 0.000 0.937 93 L CB 0.180 42.318 42.059 0.132 0.000 1.225 93 L HN 0.847 nan 8.230 nan 0.000 0.507 94 G N 0.429 109.340 108.800 0.184 0.000 2.168 94 G HA2 -0.319 3.642 3.960 0.003 0.000 0.257 94 G HA3 -0.319 3.642 3.960 0.003 0.000 0.257 94 G C 1.037 175.928 174.900 -0.015 0.000 0.997 94 G CA 0.375 45.619 45.100 0.240 0.000 0.708 94 G HN 0.479 nan 8.290 nan 0.000 0.520 95 G N 0.462 109.220 108.800 -0.070 0.000 2.476 95 G HA2 0.061 4.023 3.960 0.003 0.000 0.218 95 G HA3 0.061 4.023 3.960 0.003 0.000 0.218 95 G C 1.841 176.617 174.900 -0.207 0.000 1.164 95 G CA 1.820 46.807 45.100 -0.189 0.000 0.768 95 G HN 1.462 nan 8.290 nan 0.000 0.560 96 G N 0.337 109.068 108.800 -0.115 0.000 2.422 96 G HA2 -0.103 3.859 3.960 0.003 0.000 0.218 96 G HA3 -0.103 3.859 3.960 0.003 0.000 0.218 96 G C 2.129 176.970 174.900 -0.097 0.000 1.146 96 G CA 1.427 46.474 45.100 -0.088 0.000 0.769 96 G HN 0.445 nan 8.290 nan 0.000 0.547 97 S N 0.385 116.039 115.700 -0.077 0.000 2.387 97 S HA -0.086 4.386 4.470 0.003 0.000 0.226 97 S C 2.510 176.984 174.600 -0.209 0.000 1.026 97 S CA 1.204 59.388 58.200 -0.027 0.000 0.972 97 S CB -0.214 63.082 63.200 0.160 0.000 0.814 97 S HN 0.404 nan 8.310 nan 0.000 0.477 98 S N 2.015 117.302 115.700 -0.688 0.000 2.356 98 S HA -0.129 4.343 4.470 0.003 0.000 0.223 98 S C 1.681 176.019 174.600 -0.436 0.000 1.032 98 S CA 1.382 58.931 58.200 -1.085 0.000 1.005 98 S CB -0.594 61.721 63.200 -1.475 0.000 0.867 98 S HN 0.596 nan 8.310 nan 0.000 0.449 99 N N 0.777 119.295 118.700 -0.304 0.000 2.025 99 N HA -0.148 4.594 4.740 0.003 0.000 0.194 99 N C 1.781 177.218 175.510 -0.122 0.000 1.044 99 N CA 1.467 54.410 53.050 -0.179 0.000 0.851 99 N CB -0.392 38.010 38.487 -0.141 0.000 1.036 99 N HN 0.279 nan 8.380 nan 0.000 0.422 100 L N 1.593 122.760 121.223 -0.093 0.000 1.978 100 L HA -0.255 4.087 4.340 0.003 0.000 0.218 100 L C 2.211 179.059 176.870 -0.036 0.000 1.075 100 L CA 2.059 56.874 54.840 -0.043 0.000 0.767 100 L CB -0.993 41.060 42.059 -0.010 0.000 0.890 100 L HN 0.159 nan 8.230 nan 0.000 0.434 101 A N -0.850 121.949 122.820 -0.034 0.000 1.877 101 A HA -0.167 4.155 4.320 0.003 0.000 0.216 101 A C 2.348 179.916 177.584 -0.026 0.000 1.186 101 A CA 2.913 54.950 52.037 0.001 0.000 0.620 101 A CB -1.474 17.566 19.000 0.067 0.000 0.822 101 A HN 0.667 nan 8.150 nan 0.000 0.443 102 V N -2.461 117.415 119.914 -0.063 0.000 2.427 102 V HA -0.134 3.988 4.120 0.003 0.000 0.248 102 V C 2.158 178.201 176.094 -0.085 0.000 1.051 102 V CA 2.086 64.344 62.300 -0.070 0.000 1.048 102 V CB -1.188 30.584 31.823 -0.085 0.000 0.666 102 V HN 0.196 nan 8.190 nan 0.000 0.456 103 V N 0.097 119.955 119.914 -0.094 0.000 2.270 103 V HA -0.156 3.966 4.120 0.003 0.000 0.245 103 V C 2.627 178.637 176.094 -0.139 0.000 1.043 103 V CA 2.228 64.458 62.300 -0.118 0.000 1.014 103 V CB -0.660 31.102 31.823 -0.101 0.000 0.645 103 V HN 0.468 nan 8.190 nan 0.000 0.447 104 L N -0.023 121.145 121.223 -0.091 0.000 2.131 104 L HA -0.151 4.191 4.340 0.003 0.000 0.210 104 L C 2.413 179.267 176.870 -0.026 0.000 1.092 104 L CA 1.817 56.618 54.840 -0.065 0.000 0.759 104 L CB -0.753 41.334 42.059 0.047 0.000 0.903 104 L HN 0.270 nan 8.230 nan 0.000 0.435 105 K N -0.338 120.047 120.400 -0.025 0.000 2.057 105 K HA -0.245 4.077 4.320 0.003 0.000 0.206 105 K C 2.235 178.801 176.600 -0.056 0.000 1.050 105 K CA 1.355 57.631 56.287 -0.017 0.000 0.935 105 K CB 0.106 32.591 32.500 -0.024 0.000 0.715 105 K HN -0.001 nan 8.250 nan 0.000 0.439 106 K N 0.594 120.929 120.400 -0.107 0.000 2.076 106 K HA -0.029 4.293 4.320 0.003 0.000 0.204 106 K C 1.806 178.272 176.600 -0.223 0.000 1.051 106 K CA 1.104 57.303 56.287 -0.147 0.000 0.949 106 K CB -0.322 32.082 32.500 -0.161 0.000 0.726 106 K HN -0.028 nan 8.250 nan 0.000 0.443 107 V N 1.665 121.392 119.914 -0.312 0.000 2.343 107 V HA -0.254 3.868 4.120 0.003 0.000 0.247 107 V C 2.199 178.118 176.094 -0.291 0.000 1.051 107 V CA 2.134 64.159 62.300 -0.459 0.000 1.036 107 V CB -0.834 30.639 31.823 -0.584 0.000 0.654 107 V HN 0.497 nan 8.190 nan 0.000 0.451 108 N N 0.544 119.156 118.700 -0.146 0.000 2.036 108 N HA -0.232 4.510 4.740 0.003 0.000 0.195 108 N C 1.815 177.365 175.510 0.066 0.000 1.037 108 N CA 2.198 55.328 53.050 0.133 0.000 0.855 108 N CB -0.225 38.408 38.487 0.243 0.000 1.033 108 N HN 0.577 nan 8.380 nan 0.000 0.423 109 E N -0.414 119.787 120.200 0.000 0.000 2.118 109 E HA -0.145 4.207 4.350 0.003 0.000 0.195 109 E C 1.982 178.573 176.600 -0.015 0.000 0.992 109 E CA 0.879 57.274 56.400 -0.009 0.000 0.804 109 E CB -0.123 29.558 29.700 -0.032 0.000 0.741 109 E HN 0.420 nan 8.360 nan 0.000 0.458 110 L N 0.244 121.435 121.223 -0.052 0.000 2.156 110 L HA -0.095 4.247 4.340 0.003 0.000 0.208 110 L C 1.726 178.631 176.870 0.058 0.000 1.095 110 L CA 0.611 55.438 54.840 -0.022 0.000 0.770 110 L CB -0.008 41.981 42.059 -0.116 0.000 0.914 110 L HN 0.135 nan 8.230 nan 0.000 0.439 111 L N -0.160 121.103 121.223 0.067 0.000 2.688 111 L HA 0.255 4.597 4.340 0.003 0.000 0.234 111 L C 1.143 178.069 176.870 0.093 0.000 1.192 111 L CA 0.213 55.120 54.840 0.112 0.000 0.984 111 L CB -0.401 41.754 42.059 0.160 0.000 1.232 111 L HN 0.386 nan 8.230 nan 0.000 0.465 112 G N -0.623 108.214 108.800 0.062 0.000 2.147 112 G HA2 -0.313 3.649 3.960 0.003 0.000 0.244 112 G HA3 -0.313 3.649 3.960 0.003 0.000 0.244 112 G C 0.467 175.397 174.900 0.049 0.000 1.005 112 G CA 0.129 45.256 45.100 0.046 0.000 0.713 112 G HN 0.351 nan 8.290 nan 0.000 0.515 113 S N -1.128 114.612 115.700 0.066 0.000 3.697 113 S HA -0.164 4.308 4.470 0.003 0.000 0.388 113 S C -0.287 174.346 174.600 0.054 0.000 0.941 113 S CA 0.791 59.030 58.200 0.065 0.000 1.247 113 S CB -0.853 62.368 63.200 0.035 0.000 0.904 113 S HN 0.761 nan 8.310 nan 0.000 0.518 114 P HA 0.020 nan 4.420 nan 0.000 0.222 114 P C 0.336 177.609 177.300 -0.045 0.000 1.147 114 P CA 0.807 63.917 63.100 0.017 0.000 0.790 114 P CB 0.118 31.835 31.700 0.028 0.000 0.780 115 L N 0.123 121.322 121.223 -0.041 0.000 2.322 115 L HA 0.279 4.620 4.340 0.003 0.000 0.279 115 L C 1.092 177.949 176.870 -0.023 0.000 1.036 115 L CA -0.922 53.875 54.840 -0.071 0.000 0.807 115 L CB 1.491 43.481 42.059 -0.115 0.000 1.226 115 L HN -0.090 nan 8.230 nan 0.000 0.433 116 S N 0.272 115.954 115.700 -0.030 0.000 2.624 116 S HA 0.069 4.541 4.470 0.003 0.000 0.263 116 S C 0.957 175.551 174.600 -0.010 0.000 1.287 116 S CA -0.516 57.674 58.200 -0.016 0.000 0.990 116 S CB 1.317 64.506 63.200 -0.018 0.000 0.950 116 S HN 0.746 nan 8.310 nan 0.000 0.561 117 E N 0.879 121.076 120.200 -0.006 0.000 2.086 117 E HA -0.301 4.051 4.350 0.003 0.000 0.200 117 E C 1.763 178.360 176.600 -0.005 0.000 1.012 117 E CA 2.177 58.575 56.400 -0.004 0.000 0.812 117 E CB -0.405 29.292 29.700 -0.004 0.000 0.743 117 E HN 0.908 nan 8.360 nan 0.000 0.453 118 E N -0.074 120.120 120.200 -0.009 0.000 2.072 118 E HA -0.172 4.180 4.350 0.003 0.000 0.191 118 E C 1.976 178.566 176.600 -0.016 0.000 0.985 118 E CA 1.175 57.569 56.400 -0.010 0.000 0.801 118 E CB 0.038 29.732 29.700 -0.010 0.000 0.750 118 E HN 0.346 nan 8.360 nan 0.000 0.452 119 E N 0.237 120.420 120.200 -0.027 0.000 2.106 119 E HA -0.171 4.181 4.350 0.003 0.000 0.192 119 E C 2.133 178.708 176.600 -0.042 0.000 0.984 119 E CA 0.717 57.090 56.400 -0.045 0.000 0.806 119 E CB -0.027 29.631 29.700 -0.070 0.000 0.750 119 E HN 0.215 nan 8.360 nan 0.000 0.458 120 L N 1.253 122.463 121.223 -0.021 0.000 2.056 120 L HA -0.112 4.230 4.340 0.003 0.000 0.207 120 L C 2.405 179.285 176.870 0.017 0.000 1.078 120 L CA 1.618 56.464 54.840 0.010 0.000 0.749 120 L CB -0.219 41.861 42.059 0.035 0.000 0.901 120 L HN -0.100 nan 8.230 nan 0.000 0.433 121 R N -0.335 120.170 120.500 0.009 0.000 2.080 121 R HA -0.206 4.136 4.340 0.003 0.000 0.236 121 R C 2.224 178.532 176.300 0.013 0.000 1.137 121 R CA 2.115 58.223 56.100 0.013 0.000 0.943 121 R CB -0.293 30.013 30.300 0.009 0.000 0.846 121 R HN 0.483 nan 8.270 nan 0.000 0.431 122 E N 0.386 120.587 120.200 0.001 0.000 2.153 122 E HA -0.197 4.154 4.350 0.003 0.000 0.194 122 E C 2.013 178.610 176.600 -0.005 0.000 0.988 122 E CA 1.080 57.477 56.400 -0.004 0.000 0.811 122 E CB -0.065 29.626 29.700 -0.015 0.000 0.746 122 E HN 0.362 nan 8.360 nan 0.000 0.466 123 L N 0.696 121.915 121.223 -0.007 0.000 1.976 123 L HA -0.175 4.167 4.340 0.003 0.000 0.209 123 L C 2.576 179.460 176.870 0.023 0.000 1.071 123 L CA 1.446 56.286 54.840 -0.000 0.000 0.746 123 L CB -0.309 41.749 42.059 -0.003 0.000 0.890 123 L HN 0.153 nan 8.230 nan 0.000 0.432 124 V N -2.486 117.450 119.914 0.036 0.000 2.407 124 V HA -0.097 4.025 4.120 0.003 0.000 0.248 124 V C 2.305 178.427 176.094 0.048 0.000 1.055 124 V CA 1.739 64.067 62.300 0.046 0.000 1.049 124 V CB -1.846 30.009 31.823 0.052 0.000 0.662 124 V HN 0.479 nan 8.190 nan 0.000 0.455 125 G N 0.745 109.569 108.800 0.040 0.000 2.443 125 G HA2 -0.208 3.754 3.960 0.003 0.000 0.219 125 G HA3 -0.208 3.754 3.960 0.003 0.000 0.219 125 G C 1.784 176.698 174.900 0.023 0.000 1.131 125 G CA 1.281 46.405 45.100 0.041 0.000 0.775 125 G HN 0.838 nan 8.290 nan 0.000 0.547 126 S N -0.000 115.705 115.700 0.008 0.000 2.453 126 S HA 0.099 4.571 4.470 0.003 0.000 0.231 126 S C 2.127 176.729 174.600 0.003 0.000 1.005 126 S CA 0.659 58.852 58.200 -0.011 0.000 0.949 126 S CB -0.155 63.035 63.200 -0.016 0.000 0.774 126 S HN 0.337 nan 8.310 nan 0.000 0.510 127 I N 0.383 120.969 120.570 0.027 0.000 2.927 127 I HA 0.209 4.381 4.170 0.003 0.000 0.268 127 I C 0.957 177.117 176.117 0.072 0.000 1.153 127 I CA 0.337 61.665 61.300 0.045 0.000 1.459 127 I CB 0.358 38.384 38.000 0.044 0.000 1.149 127 I HN 0.282 nan 8.210 nan 0.000 0.443 128 S N -0.324 115.424 115.700 0.080 0.000 2.603 128 S HA 0.589 5.061 4.470 0.003 0.000 0.274 128 S C 0.438 175.113 174.600 0.125 0.000 1.168 128 S CA -0.276 57.993 58.200 0.116 0.000 0.963 128 S CB 1.596 64.866 63.200 0.117 0.000 1.078 128 S HN 0.175 nan 8.310 nan 0.000 0.477 129 A N 3.277 126.190 122.820 0.154 0.000 2.019 129 A HA -0.013 4.309 4.320 0.003 0.000 0.219 129 A C 1.425 179.117 177.584 0.180 0.000 1.164 129 A CA 1.697 53.829 52.037 0.159 0.000 0.644 129 A CB -0.440 18.676 19.000 0.193 0.000 0.805 129 A HN 0.800 nan 8.150 nan 0.000 0.449 130 D N -0.364 120.159 120.400 0.204 0.000 2.323 130 D HA 0.151 4.793 4.640 0.003 0.000 0.209 130 D C 2.088 178.510 176.300 0.205 0.000 0.973 130 D CA 0.974 55.094 54.000 0.199 0.000 0.874 130 D CB -0.116 40.861 40.800 0.294 0.000 0.930 130 D HN 0.417 nan 8.370 nan 0.000 0.521 131 A N 1.577 124.523 122.820 0.209 0.000 1.873 131 A HA -0.075 4.247 4.320 0.003 0.000 0.215 131 A C -0.223 177.460 177.584 0.165 0.000 1.186 131 A CA 0.999 53.175 52.037 0.233 0.000 0.616 131 A CB -1.390 17.690 19.000 0.133 0.000 0.823 131 A HN 0.148 nan 8.150 nan 0.000 0.442 132 P HA -0.208 nan 4.420 nan 0.000 0.217 132 P C 1.408 178.690 177.300 -0.030 0.000 1.151 132 P CA 1.242 64.362 63.100 0.034 0.000 0.849 132 P CB -0.189 31.535 31.700 0.041 0.000 0.787 133 F N -0.481 119.305 119.950 -0.273 0.000 2.161 133 F HA -0.174 4.355 4.527 0.003 0.000 0.300 133 F C 1.658 177.217 175.800 -0.403 0.000 1.089 133 F CA 1.403 59.105 58.000 -0.497 0.000 1.282 133 F CB -0.979 37.337 39.000 -1.141 0.000 1.010 133 F HN -0.202 nan 8.300 nan 0.000 0.485 134 F N 0.341 120.051 119.950 -0.400 0.000 2.699 134 F HA 0.011 4.541 4.527 0.004 0.000 0.298 134 F C 1.793 177.408 175.800 -0.308 0.000 1.154 134 F CA 0.572 58.322 58.000 -0.417 0.000 1.457 134 F CB -0.619 38.282 39.000 -0.165 0.000 1.106 134 F HN -0.007 nan 8.300 nan 0.000 0.585 135 L N -1.048 120.107 121.223 -0.114 0.000 2.492 135 L HA -0.038 4.304 4.340 0.003 0.000 0.223 135 L C 1.732 178.510 176.870 -0.153 0.000 1.132 135 L CA 0.511 55.296 54.840 -0.092 0.000 0.850 135 L CB -0.170 41.863 42.059 -0.044 0.000 0.966 135 L HN 0.226 nan 8.230 nan 0.000 0.454 136 L N -1.490 119.557 121.223 -0.293 0.000 2.453 136 L HA 0.375 4.717 4.340 0.003 0.000 0.190 136 L C 1.397 178.044 176.870 -0.372 0.000 1.093 136 L CA 0.531 55.204 54.840 -0.278 0.000 0.834 136 L CB -0.504 41.420 42.059 -0.226 0.000 1.090 136 L HN 0.312 nan 8.230 nan 0.000 0.489 137 G N 0.508 108.823 108.800 -0.809 0.000 2.598 137 G HA2 -0.296 3.666 3.960 0.003 0.000 0.244 137 G HA3 -0.296 3.666 3.960 0.003 0.000 0.244 137 G C 0.057 174.792 174.900 -0.276 0.000 1.302 137 G CA 0.131 44.810 45.100 -0.701 0.000 0.903 137 G HN 0.353 nan 8.290 nan 0.000 0.575 138 K N -2.583 117.803 120.400 -0.023 0.000 1.844 138 K HA -0.182 4.140 4.320 0.003 0.000 0.160 138 K C 0.519 177.270 176.600 0.252 0.000 1.448 138 K CA 1.772 58.118 56.287 0.100 0.000 0.446 138 K CB -1.705 30.828 32.500 0.055 0.000 0.635 138 K HN 1.382 nan 8.250 nan 0.000 0.848 139 S N 0.264 116.089 115.700 0.208 0.000 2.482 139 S HA 0.753 5.225 4.470 0.003 0.000 0.303 139 S C -1.059 173.681 174.600 0.232 0.000 1.091 139 S CA -0.346 57.977 58.200 0.204 0.000 1.057 139 S CB 2.031 65.292 63.200 0.102 0.000 1.031 139 S HN 0.668 nan 8.310 nan 0.000 0.485 140 A N 2.416 125.376 122.820 0.233 0.000 2.547 140 A HA 0.695 5.017 4.320 0.003 0.000 0.297 140 A C -0.950 176.720 177.584 0.142 0.000 1.056 140 A CA -0.759 51.408 52.037 0.216 0.000 0.688 140 A CB 0.736 19.952 19.000 0.359 0.000 1.282 140 A HN 0.781 nan 8.150 nan 0.000 0.400 141 I N 2.004 122.637 120.570 0.106 0.000 2.471 141 I HA 0.397 4.568 4.170 0.003 0.000 0.286 141 I C 1.069 177.261 176.117 0.125 0.000 1.079 141 I CA 0.167 61.505 61.300 0.064 0.000 1.398 141 I CB 1.271 39.295 38.000 0.040 0.000 1.403 141 I HN 0.717 nan 8.210 nan 0.000 0.530 142 G N 6.500 115.351 108.800 0.084 0.000 2.335 142 G HA2 0.625 4.587 3.960 0.003 0.000 0.316 142 G HA3 0.625 4.587 3.960 0.003 0.000 0.316 142 G C -0.334 174.634 174.900 0.113 0.000 1.129 142 G CA -0.542 44.672 45.100 0.191 0.000 0.899 142 G HN 0.590 nan 8.290 nan 0.000 0.448 143 R N 0.786 121.365 120.500 0.132 0.000 3.029 143 R HA 0.781 5.123 4.340 0.003 0.000 0.239 143 R C 1.060 177.432 176.300 0.120 0.000 1.351 143 R CA 0.090 56.255 56.100 0.110 0.000 1.052 143 R CB 1.440 31.791 30.300 0.084 0.000 1.354 143 R HN 0.931 nan 8.270 nan 0.000 0.499 144 G N 1.076 109.941 108.800 0.108 0.000 2.596 144 G HA2 -0.395 3.567 3.960 0.003 0.000 0.304 144 G HA3 -0.395 3.567 3.960 0.003 0.000 0.304 144 G C 0.262 175.243 174.900 0.135 0.000 1.189 144 G CA 0.638 45.802 45.100 0.106 0.000 0.986 144 G HN 0.549 nan 8.290 nan 0.000 0.548 145 K N 1.898 122.379 120.400 0.135 0.000 2.404 145 K HA 0.413 4.735 4.320 0.003 0.000 0.194 145 K C 1.687 178.409 176.600 0.202 0.000 1.023 145 K CA 0.921 57.312 56.287 0.173 0.000 1.094 145 K CB 0.480 33.078 32.500 0.163 0.000 0.841 145 K HN 1.651 nan 8.250 nan 0.000 0.523 146 G N 1.670 110.592 108.800 0.203 0.000 2.480 146 G HA2 -0.233 3.729 3.960 0.003 0.000 0.193 146 G HA3 -0.233 3.729 3.960 0.003 0.000 0.193 146 G C 0.853 175.925 174.900 0.286 0.000 1.004 146 G CA 0.140 45.417 45.100 0.296 0.000 0.696 146 G HN 0.336 nan 8.290 nan 0.000 0.478 147 E N 1.341 121.650 120.200 0.182 0.000 2.358 147 E HA 0.123 4.475 4.350 0.003 0.000 0.195 147 E C 0.597 177.262 176.600 0.110 0.000 1.010 147 E CA 0.798 57.274 56.400 0.127 0.000 0.856 147 E CB -0.085 29.668 29.700 0.088 0.000 0.795 147 E HN 0.433 nan 8.360 nan 0.000 0.504 148 V N 2.668 122.653 119.914 0.118 0.000 2.353 148 V HA 0.255 4.376 4.120 0.003 0.000 0.264 148 V C 0.109 176.273 176.094 0.115 0.000 1.049 148 V CA -0.293 62.064 62.300 0.096 0.000 0.896 148 V CB 0.456 32.325 31.823 0.078 0.000 1.025 148 V HN 0.111 nan 8.190 nan 0.000 0.475 149 L N 4.410 125.696 121.223 0.106 0.000 2.334 149 L HA 0.649 4.991 4.340 0.003 0.000 0.276 149 L C 0.029 176.956 176.870 0.095 0.000 1.014 149 L CA -0.284 54.633 54.840 0.128 0.000 0.815 149 L CB 2.058 44.203 42.059 0.145 0.000 1.268 149 L HN 0.600 nan 8.230 nan 0.000 0.428 150 E N 3.849 124.109 120.200 0.101 0.000 2.235 150 E HA 0.386 4.738 4.350 0.003 0.000 0.252 150 E C -2.590 174.060 176.600 0.083 0.000 0.886 150 E CA -1.967 54.477 56.400 0.073 0.000 0.767 150 E CB 1.835 31.567 29.700 0.054 0.000 1.205 150 E HN 0.224 nan 8.360 nan 0.000 0.421 151 P HA -0.025 nan 4.420 nan 0.000 0.267 151 P C -0.764 176.572 177.300 0.059 0.000 1.205 151 P CA -0.044 63.102 63.100 0.077 0.000 0.765 151 P CB 0.753 32.484 31.700 0.052 0.000 0.828 152 V N 0.126 120.079 119.914 0.065 0.000 3.102 152 V HA 0.608 4.730 4.120 0.003 0.000 0.312 152 V C -0.609 175.511 176.094 0.043 0.000 1.135 152 V CA -1.018 61.308 62.300 0.044 0.000 1.022 152 V CB 2.525 34.369 31.823 0.035 0.000 1.056 152 V HN 0.318 nan 8.190 nan 0.000 0.436 153 E N 1.779 121.996 120.200 0.029 0.000 2.165 153 E HA 0.547 4.899 4.350 0.003 0.000 0.266 153 E C -0.473 176.137 176.600 0.018 0.000 0.889 153 E CA -0.504 55.912 56.400 0.026 0.000 0.756 153 E CB 2.061 31.773 29.700 0.020 0.000 1.131 153 E HN 1.016 nan 8.360 nan 0.000 0.411 154 T N -0.134 114.432 114.554 0.020 0.000 2.944 154 T HA 0.258 4.610 4.350 0.003 0.000 0.284 154 T C 0.568 175.272 174.700 0.007 0.000 1.010 154 T CA -0.859 61.248 62.100 0.010 0.000 1.025 154 T CB 1.318 70.194 68.868 0.014 0.000 1.079 154 T HN 0.217 nan 8.240 nan 0.000 0.516 155 E N 0.996 121.193 120.200 -0.006 0.000 2.394 155 E HA 0.283 4.635 4.350 0.003 0.000 0.191 155 E C -0.052 176.539 176.600 -0.014 0.000 1.044 155 E CA -0.153 56.242 56.400 -0.009 0.000 0.939 155 E CB -0.283 29.406 29.700 -0.017 0.000 1.089 155 E HN 0.648 nan 8.360 nan 0.000 0.456 156 I N 1.852 122.420 120.570 -0.005 0.000 2.371 156 I HA 0.078 4.250 4.170 0.003 0.000 0.290 156 I C 0.393 176.538 176.117 0.048 0.000 1.028 156 I CA -0.151 61.151 61.300 0.004 0.000 1.345 156 I CB 0.778 38.794 38.000 0.027 0.000 1.407 156 I HN -0.106 nan 8.210 nan 0.000 0.501 157 S N 3.707 119.442 115.700 0.059 0.000 2.607 157 S HA 0.975 5.447 4.470 0.003 0.000 0.273 157 S C -0.262 174.401 174.600 0.104 0.000 1.148 157 S CA -0.265 57.979 58.200 0.072 0.000 0.833 157 S CB 2.005 65.231 63.200 0.044 0.000 1.130 157 S HN 1.243 nan 8.310 nan 0.000 0.470 158 G N 1.117 109.970 108.800 0.089 0.000 2.428 158 G HA2 -0.014 3.948 3.960 0.003 0.000 0.202 158 G HA3 -0.014 3.948 3.960 0.003 0.000 0.202 158 G C -1.412 173.535 174.900 0.078 0.000 1.247 158 G CA -0.863 44.291 45.100 0.089 0.000 1.020 158 G HN 0.858 nan 8.290 nan 0.000 0.529 159 K N 0.069 120.513 120.400 0.072 0.000 2.322 159 K HA 0.545 4.867 4.320 0.003 0.000 0.283 159 K C -0.123 176.437 176.600 -0.067 0.000 1.042 159 K CA 0.252 56.535 56.287 -0.007 0.000 0.958 159 K CB 0.773 33.266 32.500 -0.011 0.000 0.984 159 K HN 0.397 nan 8.250 nan 0.000 0.473 160 I N 1.971 122.408 120.570 -0.222 0.000 2.498 160 I HA 0.188 4.360 4.170 0.003 0.000 0.290 160 I C -0.486 175.333 176.117 -0.498 0.000 1.032 160 I CA -0.680 60.357 61.300 -0.439 0.000 1.073 160 I CB 2.438 40.155 38.000 -0.472 0.000 1.251 160 I HN 0.491 nan 8.210 nan 0.000 0.426 161 T N 6.570 120.660 114.554 -0.772 0.000 2.807 161 T HA 0.571 4.923 4.350 0.003 0.000 0.279 161 T C -0.273 174.084 174.700 -0.571 0.000 0.993 161 T CA -0.551 61.095 62.100 -0.756 0.000 0.970 161 T CB 1.232 69.431 68.868 -1.115 0.000 0.950 161 T HN 0.254 nan 8.240 nan 0.000 0.441 162 L N 2.802 123.819 121.223 -0.343 0.000 2.307 162 L HA 0.676 5.018 4.340 0.003 0.000 0.282 162 L C -0.483 176.321 176.870 -0.110 0.000 1.051 162 L CA -1.095 53.631 54.840 -0.189 0.000 0.804 162 L CB 1.229 43.163 42.059 -0.208 0.000 1.197 162 L HN 0.325 nan 8.230 nan 0.000 0.431 163 V N 4.868 124.762 119.914 -0.034 0.000 2.325 163 V HA 0.373 4.495 4.120 0.003 0.000 0.280 163 V C 0.063 176.101 176.094 -0.093 0.000 1.016 163 V CA -0.242 62.051 62.300 -0.012 0.000 0.818 163 V CB 1.425 33.269 31.823 0.036 0.000 1.019 163 V HN 0.529 nan 8.190 nan 0.000 0.434 164 I N 7.348 127.892 120.570 -0.044 0.000 2.304 164 I HA 0.359 4.531 4.170 0.003 0.000 0.291 164 I C -2.215 173.867 176.117 -0.057 0.000 1.018 164 I CA -1.866 59.409 61.300 -0.041 0.000 1.260 164 I CB 1.768 39.785 38.000 0.028 0.000 1.390 164 I HN 0.366 nan 8.210 nan 0.000 0.475 165 P HA 0.052 nan 4.420 nan 0.000 0.273 165 P C 0.179 177.510 177.300 0.053 0.000 1.250 165 P CA -0.459 62.568 63.100 -0.120 0.000 0.793 165 P CB 0.485 32.075 31.700 -0.184 0.000 1.011 166 Q N -0.024 119.864 119.800 0.147 0.000 2.187 166 Q HA -0.005 4.337 4.340 0.003 0.000 0.199 166 Q C 0.712 176.723 176.000 0.018 0.000 0.957 166 Q CA 0.700 56.560 55.803 0.094 0.000 0.857 166 Q CB -0.697 28.108 28.738 0.112 0.000 0.929 166 Q HN 0.208 nan 8.270 nan 0.000 0.453 167 V N 2.160 122.068 119.914 -0.010 0.000 2.694 167 V HA -0.022 4.100 4.120 0.003 0.000 0.306 167 V C -0.248 175.731 176.094 -0.191 0.000 1.054 167 V CA 0.415 62.655 62.300 -0.099 0.000 1.161 167 V CB 1.309 33.062 31.823 -0.116 0.000 0.916 167 V HN 0.372 nan 8.190 nan 0.000 0.490 168 S N 5.059 120.634 115.700 -0.209 0.000 2.410 168 S HA 0.337 4.809 4.470 0.003 0.000 0.304 168 S C -0.038 174.330 174.600 -0.386 0.000 1.095 168 S CA -0.196 57.879 58.200 -0.207 0.000 1.089 168 S CB 0.730 63.869 63.200 -0.102 0.000 0.968 168 S HN 1.103 nan 8.310 nan 0.000 0.480 169 S N 4.096 119.544 115.700 -0.419 0.000 2.523 169 S HA 0.293 4.764 4.470 0.003 0.000 0.275 169 S C 0.142 174.676 174.600 -0.111 0.000 1.281 169 S CA -0.476 57.422 58.200 -0.503 0.000 1.050 169 S CB 0.728 63.743 63.200 -0.308 0.000 0.937 169 S HN 0.658 nan 8.310 nan 0.000 0.492 170 S N 4.287 120.035 115.700 0.081 0.000 2.422 170 S HA 0.202 4.674 4.470 0.003 0.000 0.283 170 S C 1.338 176.016 174.600 0.130 0.000 1.163 170 S CA -0.550 57.724 58.200 0.124 0.000 1.054 170 S CB 0.164 63.464 63.200 0.166 0.000 0.967 170 S HN 0.869 nan 8.310 nan 0.000 0.499 171 T N 4.982 119.599 114.554 0.105 0.000 2.746 171 T HA -0.061 4.291 4.350 0.003 0.000 0.267 171 T C 2.043 176.864 174.700 0.201 0.000 1.039 171 T CA 1.592 63.780 62.100 0.147 0.000 1.142 171 T CB -0.759 68.210 68.868 0.169 0.000 0.866 171 T HN 0.783 nan 8.240 nan 0.000 0.444 172 G N 1.380 110.257 108.800 0.128 0.000 2.446 172 G HA2 -0.284 3.678 3.960 0.003 0.000 0.217 172 G HA3 -0.284 3.678 3.960 0.003 0.000 0.217 172 G C 1.568 176.531 174.900 0.105 0.000 1.168 172 G CA 1.027 46.184 45.100 0.094 0.000 0.771 172 G HN 0.463 nan 8.290 nan 0.000 0.551 173 R N -0.188 120.368 120.500 0.092 0.000 2.096 173 R HA 0.005 4.347 4.340 0.003 0.000 0.235 173 R C 2.528 178.845 176.300 0.030 0.000 1.127 173 R CA 1.331 57.468 56.100 0.062 0.000 0.968 173 R CB -0.353 29.986 30.300 0.065 0.000 0.861 173 R HN 0.244 nan 8.270 nan 0.000 0.440 174 V N 0.006 119.938 119.914 0.031 0.000 2.270 174 V HA -0.230 3.892 4.120 0.003 0.000 0.245 174 V C 1.790 177.806 176.094 -0.130 0.000 1.043 174 V CA 1.748 64.004 62.300 -0.074 0.000 1.014 174 V CB -0.642 31.114 31.823 -0.112 0.000 0.645 174 V HN 0.348 nan 8.190 nan 0.000 0.447 175 Y N 0.497 120.732 120.300 -0.109 0.000 2.274 175 Y HA -0.201 4.350 4.550 0.002 0.000 0.290 175 Y C 2.800 178.656 175.900 -0.073 0.000 1.145 175 Y CA 1.663 59.655 58.100 -0.181 0.000 1.203 175 Y CB -0.206 38.163 38.460 -0.152 0.000 0.984 175 Y HN 0.183 nan 8.280 nan 0.000 0.533 176 S N -1.135 114.650 115.700 0.142 0.000 2.428 176 S HA -0.123 4.349 4.470 0.003 0.000 0.230 176 S C 1.804 176.455 174.600 0.085 0.000 1.014 176 S CA 1.261 59.535 58.200 0.123 0.000 0.957 176 S CB -0.175 63.076 63.200 0.086 0.000 0.784 176 S HN 0.313 nan 8.310 nan 0.000 0.499 177 S N 1.035 116.754 115.700 0.031 0.000 2.605 177 S HA 0.259 4.731 4.470 0.003 0.000 0.217 177 S C 0.139 174.778 174.600 0.065 0.000 0.958 177 S CA -0.269 57.943 58.200 0.021 0.000 0.919 177 S CB -0.093 63.084 63.200 -0.038 0.000 0.780 177 S HN 0.220 nan 8.310 nan 0.000 0.507 178 L N 3.490 124.755 121.223 0.070 0.000 2.410 178 L HA 0.272 4.614 4.340 0.003 0.000 0.273 178 L C 0.332 177.360 176.870 0.264 0.000 1.152 178 L CA 0.409 55.341 54.840 0.153 0.000 0.855 178 L CB 0.184 42.208 42.059 -0.057 0.000 1.129 178 L HN 0.122 nan 8.230 nan 0.000 0.463 179 R N 2.874 123.537 120.500 0.272 0.000 2.782 179 R HA 0.325 4.667 4.340 0.003 0.000 0.258 179 R C 0.542 176.919 176.300 0.129 0.000 1.055 179 R CA -0.863 55.247 56.100 0.017 0.000 1.065 179 R CB 0.559 30.706 30.300 -0.256 0.000 1.172 179 R HN 0.416 nan 8.270 nan 0.000 0.510 180 E N 1.491 121.787 120.200 0.159 0.000 2.160 180 E HA -0.214 4.138 4.350 0.003 0.000 0.195 180 E C 1.415 178.150 176.600 0.225 0.000 0.991 180 E CA 1.725 58.277 56.400 0.254 0.000 0.810 180 E CB 0.015 29.748 29.700 0.055 0.000 0.742 180 E HN 0.674 nan 8.360 nan 0.000 0.466 181 E N -1.088 119.091 120.200 -0.035 0.000 2.409 181 E HA -0.181 4.171 4.350 0.003 0.000 0.198 181 E C 1.162 177.760 176.600 -0.003 0.000 1.024 181 E CA 0.971 57.337 56.400 -0.057 0.000 0.861 181 E CB -0.321 29.301 29.700 -0.130 0.000 0.788 181 E HN 0.538 nan 8.360 nan 0.000 0.521 182 H N -0.602 118.515 119.070 0.078 0.000 2.512 182 H HA 0.124 4.681 4.556 0.002 0.000 0.279 182 H C -0.030 175.255 175.328 -0.072 0.000 0.999 182 H CA -0.387 55.621 56.048 -0.066 0.000 1.283 182 H CB 0.093 29.721 29.762 -0.223 0.000 1.421 182 H HN 0.053 nan 8.280 nan 0.000 0.554 183 F N 1.541 121.582 119.950 0.151 0.000 2.459 183 F HA 0.201 4.729 4.527 0.002 0.000 0.346 183 F C 0.715 176.586 175.800 0.119 0.000 1.128 183 F CA -0.666 57.421 58.000 0.145 0.000 1.268 183 F CB 0.631 39.706 39.000 0.124 0.000 1.161 183 F HN -0.163 nan 8.300 nan 0.000 0.583 184 V N -1.717 118.395 119.914 0.330 0.000 3.141 184 V HA 0.727 4.849 4.120 0.003 0.000 0.312 184 V C -0.228 176.001 176.094 0.226 0.000 1.157 184 V CA -1.080 61.356 62.300 0.227 0.000 1.041 184 V CB 1.271 33.257 31.823 0.271 0.000 1.071 184 V HN 0.825 nan 8.190 nan 0.000 0.441 185 T N -0.660 113.991 114.554 0.161 0.000 2.898 185 T HA 0.399 4.751 4.350 0.003 0.000 0.301 185 T C -1.301 173.477 174.700 0.130 0.000 1.049 185 T CA -0.840 61.339 62.100 0.132 0.000 1.095 185 T CB 0.998 69.921 68.868 0.092 0.000 0.976 185 T HN 0.717 nan 8.240 nan 0.000 0.539 186 P HA -0.074 nan 4.420 nan 0.000 0.218 186 P C 1.025 178.317 177.300 -0.014 0.000 1.149 186 P CA 1.056 64.183 63.100 0.045 0.000 0.817 186 P CB 0.171 31.898 31.700 0.045 0.000 0.785 187 E N -0.917 119.289 120.200 0.010 0.000 2.077 187 E HA -0.196 4.156 4.350 0.003 0.000 0.193 187 E C 2.115 178.687 176.600 -0.046 0.000 0.989 187 E CA 0.982 57.372 56.400 -0.017 0.000 0.800 187 E CB -1.181 28.526 29.700 0.013 0.000 0.746 187 E HN 0.282 nan 8.360 nan 0.000 0.452 188 Y N 1.096 121.327 120.300 -0.114 0.000 2.070 188 Y HA -0.280 4.269 4.550 -0.002 0.000 0.280 188 Y C 2.217 177.911 175.900 -0.344 0.000 1.148 188 Y CA 1.848 59.851 58.100 -0.163 0.000 1.125 188 Y CB -0.711 37.689 38.460 -0.100 0.000 0.975 188 Y HN 0.031 nan 8.280 nan 0.000 0.492 189 A N 0.434 122.931 122.820 -0.538 0.000 1.940 189 A HA -0.192 4.130 4.320 0.003 0.000 0.219 189 A C 2.132 179.207 177.584 -0.848 0.000 1.176 189 A CA 1.880 53.273 52.037 -1.075 0.000 0.631 189 A CB -0.672 17.958 19.000 -0.617 0.000 0.814 189 A HN 0.613 nan 8.150 nan 0.000 0.446 190 E N -0.478 119.455 120.200 -0.444 0.000 2.051 190 E HA -0.225 4.127 4.350 0.003 0.000 0.192 190 E C 2.017 178.428 176.600 -0.316 0.000 0.991 190 E CA 1.550 57.770 56.400 -0.300 0.000 0.799 190 E CB -0.277 29.325 29.700 -0.164 0.000 0.748 190 E HN 0.711 nan 8.360 nan 0.000 0.449 191 E N 1.454 121.456 120.200 -0.330 0.000 2.058 191 E HA -0.185 4.167 4.350 0.003 0.000 0.194 191 E C 1.874 178.268 176.600 -0.343 0.000 0.997 191 E CA 1.416 57.646 56.400 -0.283 0.000 0.801 191 E CB 0.017 29.575 29.700 -0.237 0.000 0.746 191 E HN -0.003 nan 8.360 nan 0.000 0.450 192 K N 0.201 120.261 120.400 -0.566 0.000 2.032 192 K HA -0.126 4.196 4.320 0.003 0.000 0.209 192 K C 2.387 178.792 176.600 -0.326 0.000 1.048 192 K CA 1.500 57.485 56.287 -0.504 0.000 0.927 192 K CB -0.560 31.448 32.500 -0.821 0.000 0.712 192 K HN 0.325 nan 8.250 nan 0.000 0.441 193 I N 1.454 121.777 120.570 -0.411 0.000 2.252 193 I HA -0.261 3.911 4.170 0.003 0.000 0.245 193 I C 2.528 178.577 176.117 -0.114 0.000 1.102 193 I CA 1.015 62.204 61.300 -0.186 0.000 1.385 193 I CB -0.258 37.641 38.000 -0.168 0.000 1.064 193 I HN 0.165 nan 8.210 nan 0.000 0.414 194 Q N 0.776 120.493 119.800 -0.138 0.000 2.096 194 Q HA -0.188 4.153 4.340 0.003 0.000 0.204 194 Q C 2.294 178.248 176.000 -0.076 0.000 0.982 194 Q CA 1.577 57.325 55.803 -0.092 0.000 0.850 194 Q CB -0.368 28.314 28.738 -0.092 0.000 0.901 194 Q HN 0.520 nan 8.270 nan 0.000 0.422 195 R N -0.032 120.414 120.500 -0.091 0.000 2.073 195 R HA -0.056 4.286 4.340 0.003 0.000 0.234 195 R C 2.478 178.744 176.300 -0.056 0.000 1.134 195 R CA 1.216 57.275 56.100 -0.069 0.000 0.952 195 R CB -0.436 29.821 30.300 -0.072 0.000 0.850 195 R HN 0.240 nan 8.270 nan 0.000 0.433 196 I N 0.755 121.295 120.570 -0.049 0.000 2.208 196 I HA -0.303 3.869 4.170 0.003 0.000 0.245 196 I C 2.262 178.353 176.117 -0.044 0.000 1.097 196 I CA 1.429 62.705 61.300 -0.041 0.000 1.363 196 I CB -0.324 37.680 38.000 0.006 0.000 1.051 196 I HN 0.132 nan 8.210 nan 0.000 0.413 197 I N 0.730 121.280 120.570 -0.034 0.000 2.264 197 I HA -0.298 3.874 4.170 0.003 0.000 0.248 197 I C 2.556 178.655 176.117 -0.030 0.000 1.111 197 I CA 1.778 63.063 61.300 -0.025 0.000 1.382 197 I CB -0.432 37.556 38.000 -0.020 0.000 1.060 197 I HN 0.327 nan 8.210 nan 0.000 0.418 198 S N 0.310 115.988 115.700 -0.037 0.000 2.595 198 S HA 0.086 4.558 4.470 0.003 0.000 0.235 198 S C 1.612 176.185 174.600 -0.045 0.000 0.974 198 S CA 0.543 58.722 58.200 -0.036 0.000 0.942 198 S CB 0.011 63.189 63.200 -0.035 0.000 0.766 198 S HN 0.674 nan 8.310 nan 0.000 0.536 199 G N 0.757 109.519 108.800 -0.063 0.000 2.179 199 G HA2 -0.204 3.758 3.960 0.003 0.000 0.220 199 G HA3 -0.204 3.758 3.960 0.003 0.000 0.220 199 G C -0.231 174.594 174.900 -0.125 0.000 0.990 199 G CA -0.102 44.941 45.100 -0.095 0.000 0.646 199 G HN 0.587 nan 8.290 nan 0.000 0.517 200 E N 1.336 121.478 120.200 -0.096 0.000 1.972 200 E HA 0.322 4.674 4.350 0.003 0.000 0.292 200 E C 1.879 178.414 176.600 -0.109 0.000 1.193 200 E CA 0.146 56.495 56.400 -0.084 0.000 1.228 200 E CB 0.586 30.258 29.700 -0.048 0.000 1.167 200 E HN 0.687 nan 8.360 nan 0.000 0.479 201 V N -0.046 119.742 119.914 -0.209 0.000 2.913 201 V HA -0.224 3.898 4.120 0.003 0.000 0.260 201 V C 1.985 177.995 176.094 -0.140 0.000 1.098 201 V CA 1.306 63.416 62.300 -0.317 0.000 1.121 201 V CB -0.388 30.946 31.823 -0.816 0.000 0.714 201 V HN 0.488 nan 8.190 nan 0.000 0.487 202 E N 0.866 121.079 120.200 0.022 0.000 2.209 202 E HA -0.260 4.091 4.350 0.003 0.000 0.196 202 E C 1.611 178.316 176.600 0.175 0.000 0.993 202 E CA 1.629 58.135 56.400 0.176 0.000 0.819 202 E CB -0.498 29.267 29.700 0.110 0.000 0.745 202 E HN 0.723 nan 8.360 nan 0.000 0.477 203 E N 0.848 121.099 120.200 0.085 0.000 2.482 203 E HA 0.095 4.447 4.350 0.003 0.000 0.196 203 E C 0.813 177.517 176.600 0.173 0.000 1.047 203 E CA -0.032 56.436 56.400 0.113 0.000 0.869 203 E CB -0.045 29.685 29.700 0.050 0.000 0.836 203 E HN 0.407 nan 8.360 nan 0.000 0.520 204 I N 2.909 123.520 120.570 0.069 0.000 2.618 204 I HA -0.095 4.077 4.170 0.003 0.000 0.284 204 I C 0.779 176.994 176.117 0.163 0.000 1.146 204 I CA 0.642 61.945 61.300 0.005 0.000 1.425 204 I CB 0.199 37.929 38.000 -0.449 0.000 1.383 204 I HN 0.012 nan 8.210 nan 0.000 0.562 205 E N 5.410 125.621 120.200 0.017 0.000 2.433 205 E HA 0.544 4.896 4.350 0.003 0.000 0.278 205 E C -1.310 175.039 176.600 -0.419 0.000 0.976 205 E CA -1.141 55.230 56.400 -0.048 0.000 0.793 205 E CB 2.150 31.909 29.700 0.098 0.000 1.311 205 E HN 0.410 nan 8.360 nan 0.000 0.460 206 N N 1.545 120.057 118.700 -0.313 0.000 2.655 206 N HA 0.049 4.791 4.740 0.003 0.000 0.277 206 N C -0.778 174.541 175.510 -0.318 0.000 1.177 206 N CA -0.458 52.350 53.050 -0.403 0.000 0.882 206 N CB 1.996 40.312 38.487 -0.286 0.000 1.481 206 N HN 0.412 nan 8.380 nan 0.000 0.547 207 V N 4.621 124.319 119.914 -0.360 0.000 2.626 207 V HA -0.041 4.081 4.120 0.003 0.000 0.252 207 V C 1.846 177.683 176.094 -0.429 0.000 1.067 207 V CA 1.513 63.596 62.300 -0.361 0.000 1.081 207 V CB -0.349 31.269 31.823 -0.342 0.000 0.686 207 V HN 0.672 nan 8.190 nan 0.000 0.468 208 L N 0.041 121.010 121.223 -0.422 0.000 2.141 208 L HA -0.012 4.330 4.340 0.003 0.000 0.209 208 L C 2.616 179.308 176.870 -0.296 0.000 1.094 208 L CA 1.501 56.086 54.840 -0.425 0.000 0.763 208 L CB -1.188 40.582 42.059 -0.481 0.000 0.908 208 L HN 0.466 nan 8.230 nan 0.000 0.437 209 G N -0.196 108.456 108.800 -0.247 0.000 2.402 209 G HA2 -0.234 3.728 3.960 0.003 0.000 0.216 209 G HA3 -0.234 3.728 3.960 0.003 0.000 0.216 209 G C 1.089 175.855 174.900 -0.223 0.000 1.162 209 G CA 0.698 45.687 45.100 -0.184 0.000 0.777 209 G HN 0.285 nan 8.290 nan 0.000 0.539 210 D N 0.777 121.018 120.400 -0.264 0.000 2.123 210 D HA -0.108 4.534 4.640 0.003 0.000 0.196 210 D C 2.468 178.618 176.300 -0.251 0.000 0.992 210 D CA 0.704 54.541 54.000 -0.272 0.000 0.833 210 D CB -0.199 40.442 40.800 -0.265 0.000 0.954 210 D HN 0.400 nan 8.370 nan 0.000 0.455 211 I N 0.940 121.339 120.570 -0.284 0.000 2.233 211 I HA -0.180 3.992 4.170 0.003 0.000 0.243 211 I C 2.492 178.503 176.117 -0.175 0.000 1.093 211 I CA 0.878 62.031 61.300 -0.244 0.000 1.380 211 I CB -0.245 37.575 38.000 -0.299 0.000 1.067 211 I HN -0.090 nan 8.210 nan 0.000 0.413 212 A N 0.959 123.699 122.820 -0.133 0.000 1.917 212 A HA -0.257 4.065 4.320 0.003 0.000 0.219 212 A C 2.379 179.971 177.584 0.013 0.000 1.182 212 A CA 1.794 53.838 52.037 0.011 0.000 0.633 212 A CB -0.698 18.325 19.000 0.037 0.000 0.819 212 A HN 0.327 nan 8.150 nan 0.000 0.448 213 R N -0.521 119.928 120.500 -0.085 0.000 2.152 213 R HA -0.129 4.213 4.340 0.003 0.000 0.232 213 R C 1.978 178.222 176.300 -0.093 0.000 1.117 213 R CA 1.577 57.615 56.100 -0.103 0.000 0.981 213 R CB -0.187 29.979 30.300 -0.223 0.000 0.870 213 R HN 0.729 nan 8.270 nan 0.000 0.451 214 E N 0.085 120.212 120.200 -0.121 0.000 2.102 214 E HA -0.043 4.309 4.350 0.003 0.000 0.190 214 E C 1.884 178.392 176.600 -0.153 0.000 0.971 214 E CA 0.614 56.943 56.400 -0.118 0.000 0.821 214 E CB 0.140 29.771 29.700 -0.115 0.000 0.777 214 E HN 0.261 nan 8.360 nan 0.000 0.460 215 L N -0.091 120.983 121.223 -0.247 0.000 2.240 215 L HA -0.037 4.305 4.340 0.003 0.000 0.211 215 L C 0.221 176.734 176.870 -0.596 0.000 1.106 215 L CA 0.665 55.222 54.840 -0.471 0.000 0.793 215 L CB 0.039 41.686 42.059 -0.686 0.000 0.927 215 L HN 0.113 nan 8.230 nan 0.000 0.446 216 Y N -1.486 118.788 120.300 -0.043 0.000 2.646 216 Y HA 0.316 4.867 4.550 0.003 0.000 0.334 216 Y C -1.780 174.104 175.900 -0.027 0.000 1.004 216 Y CA -2.522 55.561 58.100 -0.029 0.000 1.301 216 Y CB 0.444 38.887 38.460 -0.028 0.000 1.093 216 Y HN -0.164 nan 8.280 nan 0.000 0.530 217 P HA -0.256 nan 4.420 nan 0.000 0.217 217 P C 1.517 178.863 177.300 0.078 0.000 1.148 217 P CA 1.598 64.734 63.100 0.060 0.000 0.834 217 P CB 0.488 32.218 31.700 0.049 0.000 0.783 218 E N -0.444 119.818 120.200 0.103 0.000 2.153 218 E HA -0.163 4.189 4.350 0.003 0.000 0.194 218 E C 1.835 178.444 176.600 0.016 0.000 0.988 218 E CA 0.857 57.317 56.400 0.100 0.000 0.811 218 E CB -0.393 29.384 29.700 0.127 0.000 0.746 218 E HN 0.206 nan 8.360 nan 0.000 0.466 219 I N 0.954 121.531 120.570 0.013 0.000 2.252 219 I HA -0.252 3.920 4.170 0.003 0.000 0.245 219 I C 2.390 178.500 176.117 -0.013 0.000 1.102 219 I CA 0.937 62.215 61.300 -0.036 0.000 1.385 219 I CB -0.451 37.550 38.000 0.001 0.000 1.064 219 I HN 0.133 nan 8.210 nan 0.000 0.414 220 N N 1.182 119.886 118.700 0.007 0.000 2.104 220 N HA -0.220 4.522 4.740 0.003 0.000 0.190 220 N C 1.762 177.323 175.510 0.086 0.000 1.024 220 N CA 1.557 54.619 53.050 0.021 0.000 0.853 220 N CB -0.033 38.450 38.487 -0.006 0.000 1.008 220 N HN 0.382 nan 8.380 nan 0.000 0.424 221 E N -0.414 119.829 120.200 0.072 0.000 2.106 221 E HA -0.112 4.239 4.350 0.003 0.000 0.192 221 E C 2.007 178.649 176.600 0.069 0.000 0.984 221 E CA 1.040 57.514 56.400 0.123 0.000 0.806 221 E CB -0.200 29.610 29.700 0.184 0.000 0.750 221 E HN 0.212 nan 8.360 nan 0.000 0.458 222 V N 1.112 120.914 119.914 -0.186 0.000 2.295 222 V HA -0.280 3.842 4.120 0.003 0.000 0.246 222 V C 2.202 178.244 176.094 -0.086 0.000 1.049 222 V CA 1.901 63.934 62.300 -0.445 0.000 1.024 222 V CB -0.738 30.657 31.823 -0.712 0.000 0.648 222 V HN 0.229 nan 8.190 nan 0.000 0.447 223 Y N 1.139 121.362 120.300 -0.129 0.000 2.128 223 Y HA -0.253 4.299 4.550 0.003 0.000 0.284 223 Y C 2.808 178.685 175.900 -0.038 0.000 1.154 223 Y CA 1.819 59.865 58.100 -0.091 0.000 1.149 223 Y CB -0.084 38.319 38.460 -0.095 0.000 0.976 223 Y HN 0.039 nan 8.280 nan 0.000 0.505 224 R N -0.564 120.066 120.500 0.218 0.000 2.096 224 R HA -0.186 4.155 4.340 0.003 0.000 0.235 224 R C 2.208 178.598 176.300 0.150 0.000 1.127 224 R CA 1.493 57.693 56.100 0.167 0.000 0.968 224 R CB -1.567 28.840 30.300 0.178 0.000 0.861 224 R HN 0.441 nan 8.270 nan 0.000 0.440 225 F N 1.201 121.179 119.950 0.046 0.000 2.134 225 F HA -0.171 4.358 4.527 0.003 0.000 0.299 225 F C 2.210 178.056 175.800 0.077 0.000 1.097 225 F CA 1.023 59.085 58.000 0.103 0.000 1.264 225 F CB -0.216 38.901 39.000 0.196 0.000 1.001 225 F HN -0.282 nan 8.300 nan 0.000 0.479 226 V N 0.235 120.138 119.914 -0.019 0.000 2.343 226 V HA -0.296 3.826 4.120 0.003 0.000 0.247 226 V C 2.271 178.200 176.094 -0.276 0.000 1.051 226 V CA 2.208 64.366 62.300 -0.236 0.000 1.036 226 V CB -0.724 30.920 31.823 -0.298 0.000 0.654 226 V HN 0.332 nan 8.190 nan 0.000 0.451 227 E N -0.703 119.344 120.200 -0.255 0.000 2.058 227 E HA -0.293 4.059 4.350 0.003 0.000 0.194 227 E C 2.126 178.620 176.600 -0.177 0.000 0.997 227 E CA 1.961 58.228 56.400 -0.222 0.000 0.801 227 E CB -0.333 29.271 29.700 -0.161 0.000 0.746 227 E HN 0.776 nan 8.360 nan 0.000 0.450 228 Y N 1.341 121.494 120.300 -0.245 0.000 2.207 228 Y HA -0.200 4.352 4.550 0.003 0.000 0.287 228 Y C 1.826 177.527 175.900 -0.332 0.000 1.156 228 Y CA 1.336 59.280 58.100 -0.260 0.000 1.182 228 Y CB -0.137 38.169 38.460 -0.255 0.000 0.979 228 Y HN -0.037 nan 8.280 nan 0.000 0.521 229 L N -0.077 120.893 121.223 -0.421 0.000 2.551 229 L HA 0.065 4.407 4.340 0.003 0.000 0.228 229 L C 1.756 178.308 176.870 -0.530 0.000 1.153 229 L CA 0.892 55.463 54.840 -0.448 0.000 0.851 229 L CB -0.757 41.162 42.059 -0.234 0.000 0.959 229 L HN 0.588 nan 8.230 nan 0.000 0.451 230 G N -0.766 107.728 108.800 -0.510 0.000 2.131 230 G HA2 -0.264 3.698 3.960 0.003 0.000 0.223 230 G HA3 -0.264 3.698 3.960 0.003 0.000 0.223 230 G C -0.065 174.432 174.900 -0.672 0.000 0.990 230 G CA -0.494 44.267 45.100 -0.564 0.000 0.671 230 G HN 0.162 nan 8.290 nan 0.000 0.521 231 F N 0.062 119.801 119.950 -0.352 0.000 2.507 231 F HA 0.645 5.174 4.527 0.003 0.000 0.327 231 F C 0.656 176.254 175.800 -0.338 0.000 1.068 231 F CA -1.084 56.720 58.000 -0.327 0.000 0.965 231 F CB 1.564 40.223 39.000 -0.567 0.000 1.192 231 F HN -0.040 nan 8.300 nan 0.000 0.476 232 K N 4.297 124.669 120.400 -0.047 0.000 2.285 232 K HA 0.332 4.653 4.320 0.003 0.000 0.286 232 K C -2.659 173.585 176.600 -0.592 0.000 1.072 232 K CA -1.721 54.372 56.287 -0.324 0.000 0.913 232 K CB 0.651 33.002 32.500 -0.250 0.000 1.067 232 K HN 0.188 nan 8.250 nan 0.000 0.479 233 P HA 0.316 nan 4.420 nan 0.000 0.282 233 P C -1.107 175.552 177.300 -1.069 0.000 1.259 233 P CA -0.332 62.274 63.100 -0.823 0.000 0.826 233 P CB 0.686 31.793 31.700 -0.989 0.000 1.064 234 F N -1.031 118.678 119.950 -0.401 0.000 2.613 234 F HA 0.451 4.980 4.527 0.003 0.000 0.314 234 F C -0.313 175.215 175.800 -0.453 0.000 1.075 234 F CA -1.006 56.709 58.000 -0.475 0.000 0.945 234 F CB 1.673 40.151 39.000 -0.869 0.000 1.310 234 F HN -0.068 nan 8.300 nan 0.000 0.467 235 V N 1.030 120.944 119.914 -0.001 0.000 2.459 235 V HA 0.523 4.645 4.120 0.003 0.000 0.295 235 V C -0.264 175.931 176.094 0.169 0.000 1.029 235 V CA -0.764 61.573 62.300 0.061 0.000 0.874 235 V CB 1.648 33.481 31.823 0.017 0.000 0.985 235 V HN 0.777 nan 8.190 nan 0.000 0.438 236 S N 3.284 119.127 115.700 0.240 0.000 2.554 236 S HA 0.673 5.145 4.470 0.003 0.000 0.278 236 S C 0.839 175.472 174.600 0.055 0.000 1.242 236 S CA 0.622 58.929 58.200 0.179 0.000 1.051 236 S CB 0.894 64.184 63.200 0.150 0.000 0.986 236 S HN 1.824 nan 8.310 nan 0.000 0.502 237 G N 3.264 112.073 108.800 0.014 0.000 2.634 237 G HA2 -0.296 3.666 3.960 0.003 0.000 0.309 237 G HA3 -0.296 3.666 3.960 0.003 0.000 0.309 237 G C 0.534 175.395 174.900 -0.065 0.000 1.265 237 G CA 0.586 45.684 45.100 -0.004 0.000 0.998 237 G HN 1.843 nan 8.290 nan 0.000 0.551 238 S N 0.813 116.480 115.700 -0.055 0.000 2.526 238 S HA 0.578 5.050 4.470 0.003 0.000 0.247 238 S C 1.129 175.702 174.600 -0.046 0.000 1.076 238 S CA 0.779 58.918 58.200 -0.102 0.000 1.105 238 S CB -0.072 63.062 63.200 -0.109 0.000 0.793 238 S HN 2.739 nan 8.310 nan 0.000 0.458 239 G N 0.892 109.672 108.800 -0.033 0.000 2.781 239 G HA2 -0.171 3.791 3.960 0.003 0.000 0.683 239 G HA3 -0.171 3.791 3.960 0.003 0.000 0.683 239 G C 0.346 175.222 174.900 -0.040 0.000 1.390 239 G CA -0.313 44.770 45.100 -0.028 0.000 0.850 239 G HN 0.397 nan 8.290 nan 0.000 0.557 240 S N -0.486 115.178 115.700 -0.060 0.000 2.486 240 S HA 0.174 4.646 4.470 0.003 0.000 0.220 240 S C 1.478 176.052 174.600 -0.044 0.000 1.011 240 S CA 1.203 59.355 58.200 -0.079 0.000 0.921 240 S CB 0.089 63.216 63.200 -0.123 0.000 0.785 240 S HN 0.969 nan 8.310 nan 0.000 0.517 241 T N 2.875 117.427 114.554 -0.003 0.000 2.871 241 T HA 0.173 4.525 4.350 0.003 0.000 0.296 241 T C -0.179 174.557 174.700 0.061 0.000 0.998 241 T CA 0.281 62.396 62.100 0.025 0.000 1.162 241 T CB 0.582 69.489 68.868 0.065 0.000 0.947 241 T HN -0.094 nan 8.240 nan 0.000 0.536 242 V N 5.736 125.663 119.914 0.021 0.000 2.427 242 V HA 0.508 4.630 4.120 0.003 0.000 0.286 242 V C -0.403 175.740 176.094 0.081 0.000 1.034 242 V CA -0.780 61.535 62.300 0.025 0.000 0.893 242 V CB 0.531 32.337 31.823 -0.029 0.000 0.982 242 V HN 0.849 nan 8.190 nan 0.000 0.452 243 Y N 4.185 124.493 120.300 0.013 0.000 2.598 243 Y HA 0.931 5.482 4.550 0.002 0.000 0.340 243 Y C -0.891 175.041 175.900 0.054 0.000 1.038 243 Y CA -1.994 56.055 58.100 -0.085 0.000 1.100 243 Y CB 1.777 40.115 38.460 -0.204 0.000 1.281 243 Y HN 0.555 nan 8.280 nan 0.000 0.488 244 F N -1.119 118.791 119.950 -0.067 0.000 2.645 244 F HA 0.669 5.198 4.527 0.003 0.000 0.310 244 F C -2.136 173.569 175.800 -0.158 0.000 1.102 244 F CA -2.218 55.733 58.000 -0.081 0.000 0.952 244 F CB 1.081 39.970 39.000 -0.185 0.000 1.326 244 F HN 0.341 nan 8.300 nan 0.000 0.456 245 F N 2.226 122.362 119.950 0.309 0.000 2.462 245 F HA 0.673 5.201 4.527 0.003 0.000 0.354 245 F C 0.752 176.664 175.800 0.186 0.000 1.192 245 F CA 0.083 58.187 58.000 0.173 0.000 1.173 245 F CB 0.622 39.755 39.000 0.223 0.000 1.402 245 F HN 0.973 nan 8.300 nan 0.000 0.595 246 G N 0.855 109.686 108.800 0.053 0.000 2.328 246 G HA2 0.419 4.381 3.960 0.003 0.000 0.299 246 G HA3 0.419 4.381 3.960 0.003 0.000 0.299 246 G C -0.781 174.038 174.900 -0.136 0.000 1.435 246 G CA -0.492 44.654 45.100 0.076 0.000 0.865 246 G HN 0.699 nan 8.290 nan 0.000 0.601 247 G N -0.834 107.977 108.800 0.018 0.000 2.572 247 G HA2 0.695 4.657 3.960 0.003 0.000 0.261 247 G HA3 0.695 4.657 3.960 0.003 0.000 0.261 247 G C 0.531 175.469 174.900 0.063 0.000 1.197 247 G CA 0.623 45.720 45.100 -0.005 0.000 0.870 247 G HN 1.740 nan 8.290 nan 0.000 0.548 248 A N 0.514 123.362 122.820 0.046 0.000 2.366 248 A HA 0.580 4.902 4.320 0.003 0.000 0.272 248 A C 0.891 178.561 177.584 0.144 0.000 1.135 248 A CA 0.137 52.254 52.037 0.134 0.000 0.804 248 A CB 0.148 19.197 19.000 0.081 0.000 1.064 248 A HN 1.473 nan 8.150 nan 0.000 0.499 249 S N 1.803 117.615 115.700 0.186 0.000 2.672 249 S HA 0.340 4.812 4.470 0.003 0.000 0.276 249 S C 0.542 175.227 174.600 0.142 0.000 1.207 249 S CA -0.514 57.782 58.200 0.160 0.000 1.002 249 S CB 0.896 64.202 63.200 0.177 0.000 0.998 249 S HN 0.631 nan 8.310 nan 0.000 0.542 250 E N 0.759 121.027 120.200 0.113 0.000 2.204 250 E HA -0.153 4.199 4.350 0.003 0.000 0.195 250 E C 1.688 178.361 176.600 0.122 0.000 0.990 250 E CA 1.061 57.521 56.400 0.100 0.000 0.821 250 E CB -0.249 29.495 29.700 0.074 0.000 0.750 250 E HN 0.899 nan 8.360 nan 0.000 0.477 251 E N 0.473 120.762 120.200 0.148 0.000 2.072 251 E HA -0.164 4.188 4.350 0.003 0.000 0.191 251 E C 2.154 178.936 176.600 0.302 0.000 0.985 251 E CA 0.466 56.986 56.400 0.199 0.000 0.801 251 E CB 0.026 29.843 29.700 0.194 0.000 0.750 251 E HN 0.084 nan 8.360 nan 0.000 0.452 252 L N 1.594 123.009 121.223 0.319 0.000 1.994 252 L HA -0.172 4.170 4.340 0.003 0.000 0.208 252 L C 2.047 179.087 176.870 0.284 0.000 1.071 252 L CA 1.920 57.015 54.840 0.426 0.000 0.745 252 L CB -0.339 41.940 42.059 0.367 0.000 0.892 252 L HN -0.042 nan 8.230 nan 0.000 0.431 253 K N -0.384 120.131 120.400 0.191 0.000 2.074 253 K HA -0.269 4.053 4.320 0.003 0.000 0.209 253 K C 2.237 178.881 176.600 0.074 0.000 1.048 253 K CA 2.028 58.387 56.287 0.121 0.000 0.926 253 K CB -0.281 32.273 32.500 0.090 0.000 0.713 253 K HN 0.333 nan 8.250 nan 0.000 0.444 254 K N 0.710 121.154 120.400 0.073 0.000 2.057 254 K HA -0.115 4.207 4.320 0.003 0.000 0.206 254 K C 2.109 178.679 176.600 -0.048 0.000 1.050 254 K CA 1.274 57.573 56.287 0.021 0.000 0.935 254 K CB -0.083 32.441 32.500 0.040 0.000 0.715 254 K HN 0.135 nan 8.250 nan 0.000 0.439 255 A N 0.833 123.627 122.820 -0.043 0.000 1.968 255 A HA -0.006 4.316 4.320 0.003 0.000 0.217 255 A C 2.249 179.549 177.584 -0.473 0.000 1.169 255 A CA 1.547 53.417 52.037 -0.279 0.000 0.638 255 A CB -0.581 18.180 19.000 -0.399 0.000 0.812 255 A HN 0.476 nan 8.150 nan 0.000 0.446 256 A N 0.121 122.824 122.820 -0.196 0.000 1.873 256 A HA -0.134 4.188 4.320 0.003 0.000 0.215 256 A C 2.081 179.540 177.584 -0.208 0.000 1.186 256 A CA 1.752 53.712 52.037 -0.130 0.000 0.616 256 A CB -0.444 18.676 19.000 0.200 0.000 0.823 256 A HN 0.499 nan 8.150 nan 0.000 0.442 257 K N -1.492 118.838 120.400 -0.117 0.000 2.152 257 K HA -0.167 4.155 4.320 0.003 0.000 0.206 257 K C 1.973 178.474 176.600 -0.165 0.000 1.048 257 K CA 1.756 57.982 56.287 -0.101 0.000 0.933 257 K CB -0.222 32.246 32.500 -0.053 0.000 0.721 257 K HN 0.479 nan 8.250 nan 0.000 0.447 258 M N 0.334 119.792 119.600 -0.236 0.000 2.254 258 M HA -0.062 4.420 4.480 0.003 0.000 0.265 258 M C 1.638 177.739 176.300 -0.333 0.000 1.066 258 M CA 1.590 56.741 55.300 -0.250 0.000 1.123 258 M CB 0.217 32.668 32.600 -0.249 0.000 1.388 258 M HN -0.135 nan 8.290 nan 0.000 0.425 259 R N -1.394 118.776 120.500 -0.550 0.000 2.365 259 R HA 0.302 4.644 4.340 0.003 0.000 0.223 259 R C 0.594 176.591 176.300 -0.506 0.000 0.899 259 R CA 0.705 56.409 56.100 -0.660 0.000 1.059 259 R CB 0.402 30.011 30.300 -1.150 0.000 1.086 259 R HN 0.568 nan 8.270 nan 0.000 0.522 260 G N -0.103 108.487 108.800 -0.349 0.000 2.163 260 G HA2 -0.167 3.795 3.960 0.003 0.000 0.213 260 G HA3 -0.167 3.795 3.960 0.003 0.000 0.213 260 G C -0.555 174.404 174.900 0.098 0.000 0.991 260 G CA -0.322 44.725 45.100 -0.088 0.000 0.653 260 G HN 0.075 nan 8.290 nan 0.000 0.518 261 W N 1.765 123.048 121.300 -0.028 0.000 2.266 261 W HA 0.574 5.237 4.660 0.004 0.000 0.317 261 W C 0.716 177.230 176.519 -0.007 0.000 1.310 261 W CA -1.132 56.203 57.345 -0.016 0.000 1.207 261 W CB 0.361 29.808 29.460 -0.021 0.000 1.199 261 W HN 0.024 nan 8.180 nan 0.000 0.544 262 K N 1.996 122.523 120.400 0.212 0.000 2.297 262 K HA 0.357 4.679 4.320 0.003 0.000 0.286 262 K C -0.509 176.134 176.600 0.072 0.000 1.053 262 K CA -0.507 55.847 56.287 0.111 0.000 0.940 262 K CB 1.185 33.736 32.500 0.085 0.000 1.019 262 K HN 0.086 nan 8.250 nan 0.000 0.475 263 V N 4.535 124.474 119.914 0.042 0.000 2.328 263 V HA 0.173 4.295 4.120 0.003 0.000 0.278 263 V C -0.375 175.653 176.094 -0.109 0.000 1.021 263 V CA -0.822 61.477 62.300 -0.002 0.000 0.838 263 V CB 1.471 33.328 31.823 0.057 0.000 0.999 263 V HN 0.428 nan 8.190 nan 0.000 0.447 264 V N 4.957 124.739 119.914 -0.221 0.000 2.334 264 V HA 0.388 4.510 4.120 0.003 0.000 0.281 264 V C 0.116 176.019 176.094 -0.319 0.000 1.016 264 V CA -0.693 61.387 62.300 -0.368 0.000 0.832 264 V CB 1.387 32.763 31.823 -0.745 0.000 0.999 264 V HN 0.848 nan 8.190 nan 0.000 0.439 265 E N 5.053 125.110 120.200 -0.239 0.000 2.167 265 E HA 0.633 4.985 4.350 0.003 0.000 0.284 265 E C -1.072 175.412 176.600 -0.193 0.000 1.016 265 E CA -0.319 55.956 56.400 -0.208 0.000 0.817 265 E CB 1.516 31.138 29.700 -0.130 0.000 1.080 265 E HN 0.533 nan 8.360 nan 0.000 0.397 266 L N 2.113 123.212 121.223 -0.206 0.000 2.333 266 L HA 0.577 4.919 4.340 0.003 0.000 0.263 266 L C -0.339 176.462 176.870 -0.116 0.000 1.014 266 L CA -0.848 53.897 54.840 -0.158 0.000 0.820 266 L CB 2.028 43.972 42.059 -0.191 0.000 1.352 266 L HN 0.448 nan 8.230 nan 0.000 0.421 267 E N 0.958 121.119 120.200 -0.065 0.000 2.292 267 E HA 0.658 5.010 4.350 0.003 0.000 0.272 267 E C -1.624 174.970 176.600 -0.010 0.000 0.881 267 E CA -0.515 55.867 56.400 -0.031 0.000 0.754 267 E CB 2.148 31.842 29.700 -0.010 0.000 1.201 267 E HN 0.442 nan 8.360 nan 0.000 0.425 268 L N 0.000 121.229 121.223 0.010 0.000 2.949 268 L HA 0.000 4.342 4.340 0.003 0.000 0.249 268 L CA 0.000 54.855 54.840 0.025 0.000 0.813 268 L CB 0.000 42.080 42.059 0.036 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502