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 2ahk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVRKNQATLT ADEKRRFVAA VLELKRSGRY DEFVRTHNEF IMSDTDSGER DATA SEQUENCE TGHRSPSFLP WHRRFLLDFE QALQSVDSSV TLPYWDWSAD RTVRASLWAP DATA SEQUENCE DFLGGTGRST DGRVMDGPFA ASTGNWPINV RVDSRTYLRR SLGGSVAELP DATA SEQUENCE TRAEVESVLA ISAYDLPPYN SASEGFRNHL EGWRGVNLHN RVHVWVGGQM DATA SEQUENCE ATGVSPNDPV FWLHHAYVDK LWAEWQRRHP DSAYVPTGGT PDVVDLNETM DATA SEQUENCE KPWNTVRPAD LLDHTAYYTF DAL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.742 174.700 0.069 0.000 1.109 2 T CA 0.000 62.133 62.100 0.055 0.000 1.349 2 T CB 0.000 68.908 68.868 0.066 0.000 0.612 3 V N 2.982 122.925 119.914 0.048 0.000 2.409 3 V HA 0.554 4.683 4.120 0.015 0.000 0.291 3 V C 0.202 176.329 176.094 0.054 0.000 1.020 3 V CA -0.943 61.391 62.300 0.057 0.000 0.848 3 V CB 1.712 33.574 31.823 0.065 0.000 0.990 3 V HN 0.832 nan 8.190 nan 0.000 0.430 4 R N 4.094 124.628 120.500 0.057 0.000 2.234 4 R HA 0.496 4.845 4.340 0.015 0.000 0.324 4 R C -0.566 175.923 176.300 0.315 0.000 1.054 4 R CA -0.502 55.678 56.100 0.135 0.000 0.912 4 R CB 1.274 31.634 30.300 0.101 0.000 1.030 4 R HN 0.624 nan 8.270 nan 0.000 0.455 5 K N 1.457 121.942 120.400 0.143 0.000 2.166 5 K HA 0.190 4.519 4.320 0.015 0.000 0.245 5 K C -0.030 176.297 176.600 -0.454 0.000 0.967 5 K CA -1.010 55.280 56.287 0.005 0.000 0.863 5 K CB 0.994 33.471 32.500 -0.038 0.000 1.107 5 K HN 0.300 nan 8.250 nan 0.000 0.436 6 N N 2.262 120.533 118.700 -0.714 0.000 2.468 6 N HA -0.082 4.667 4.740 0.015 0.000 0.265 6 N C 0.684 175.919 175.510 -0.457 0.000 1.199 6 N CA 0.346 52.768 53.050 -1.048 0.000 0.928 6 N CB 1.165 39.327 38.487 -0.542 0.000 1.059 6 N HN 0.621 nan 8.380 nan 0.000 0.467 7 Q N 4.269 123.857 119.800 -0.354 0.000 2.217 7 Q HA -0.170 4.179 4.340 0.015 0.000 0.209 7 Q C 1.514 177.494 176.000 -0.034 0.000 0.988 7 Q CA 2.329 58.078 55.803 -0.088 0.000 0.878 7 Q CB -0.583 28.146 28.738 -0.015 0.000 0.909 7 Q HN 0.582 nan 8.270 nan 0.000 0.424 8 A N 0.602 123.372 122.820 -0.084 0.000 2.125 8 A HA -0.105 4.224 4.320 0.015 0.000 0.219 8 A C 2.172 179.718 177.584 -0.063 0.000 1.156 8 A CA 1.607 53.616 52.037 -0.048 0.000 0.671 8 A CB -0.864 18.110 19.000 -0.042 0.000 0.794 8 A HN 0.664 nan 8.150 nan 0.000 0.459 9 T N -2.573 111.923 114.554 -0.097 0.000 3.086 9 T HA 0.404 4.763 4.350 0.015 0.000 0.250 9 T C 0.484 175.125 174.700 -0.098 0.000 1.074 9 T CA -0.359 61.690 62.100 -0.084 0.000 0.988 9 T CB -0.500 68.323 68.868 -0.076 0.000 0.988 9 T HN 0.217 nan 8.240 nan 0.000 0.530 10 L N 3.490 124.632 121.223 -0.136 0.000 2.461 10 L HA 0.285 4.634 4.340 0.015 0.000 0.272 10 L C 1.240 178.016 176.870 -0.156 0.000 1.197 10 L CA -0.503 54.235 54.840 -0.170 0.000 0.836 10 L CB 0.308 42.197 42.059 -0.283 0.000 1.105 10 L HN 0.352 nan 8.230 nan 0.000 0.477 11 T N -0.850 113.626 114.554 -0.129 0.000 2.849 11 T HA 0.331 4.690 4.350 0.015 0.000 0.284 11 T C 1.186 175.806 174.700 -0.133 0.000 1.004 11 T CA -0.231 61.806 62.100 -0.105 0.000 1.021 11 T CB 1.536 70.360 68.868 -0.073 0.000 1.013 11 T HN 0.648 nan 8.240 nan 0.000 0.527 12 A N 0.625 123.382 122.820 -0.105 0.000 1.917 12 A HA -0.134 4.195 4.320 0.015 0.000 0.219 12 A C 2.005 179.528 177.584 -0.100 0.000 1.182 12 A CA 2.215 54.188 52.037 -0.106 0.000 0.633 12 A CB -1.309 17.650 19.000 -0.069 0.000 0.819 12 A HN 1.024 nan 8.150 nan 0.000 0.448 13 D N -1.049 119.305 120.400 -0.076 0.000 2.183 13 D HA -0.098 4.551 4.640 0.015 0.000 0.203 13 D C 1.926 178.190 176.300 -0.059 0.000 0.969 13 D CA 1.323 55.289 54.000 -0.057 0.000 0.842 13 D CB -0.074 40.701 40.800 -0.041 0.000 0.957 13 D HN 0.617 nan 8.370 nan 0.000 0.484 14 E N -0.209 119.942 120.200 -0.082 0.000 2.106 14 E HA -0.132 4.227 4.350 0.015 0.000 0.192 14 E C 1.972 178.518 176.600 -0.091 0.000 0.984 14 E CA 0.740 57.096 56.400 -0.075 0.000 0.806 14 E CB 0.159 29.798 29.700 -0.101 0.000 0.750 14 E HN 0.231 nan 8.360 nan 0.000 0.458 15 K N 0.390 120.665 120.400 -0.210 0.000 2.097 15 K HA -0.143 4.186 4.320 0.015 0.000 0.205 15 K C 2.226 178.787 176.600 -0.065 0.000 1.050 15 K CA 0.956 57.051 56.287 -0.321 0.000 0.938 15 K CB -0.078 32.086 32.500 -0.560 0.000 0.718 15 K HN -0.022 nan 8.250 nan 0.000 0.442 16 R N 1.555 122.019 120.500 -0.060 0.000 2.070 16 R HA -0.133 4.216 4.340 0.015 0.000 0.233 16 R C 2.105 178.414 176.300 0.015 0.000 1.137 16 R CA 1.620 57.707 56.100 -0.021 0.000 0.945 16 R CB -0.035 30.244 30.300 -0.034 0.000 0.845 16 R HN 0.083 nan 8.270 nan 0.000 0.430 17 R N -0.622 119.892 120.500 0.023 0.000 2.115 17 R HA -0.134 4.215 4.340 0.015 0.000 0.230 17 R C 2.222 178.566 176.300 0.073 0.000 1.111 17 R CA 1.496 57.616 56.100 0.033 0.000 0.976 17 R CB -0.469 29.846 30.300 0.026 0.000 0.870 17 R HN 0.275 nan 8.270 nan 0.000 0.445 18 F N 1.205 121.150 119.950 -0.009 0.000 2.113 18 F HA -0.160 4.372 4.527 0.008 0.000 0.297 18 F C 2.015 177.885 175.800 0.117 0.000 1.103 18 F CA 1.181 59.210 58.000 0.048 0.000 1.248 18 F CB -0.350 38.694 39.000 0.073 0.000 0.999 18 F HN -0.300 nan 8.300 nan 0.000 0.475 19 V N 0.922 120.901 119.914 0.108 0.000 2.287 19 V HA -0.334 3.795 4.120 0.015 0.000 0.248 19 V C 2.809 178.867 176.094 -0.061 0.000 1.053 19 V CA 1.971 64.296 62.300 0.041 0.000 1.027 19 V CB -1.635 30.231 31.823 0.072 0.000 0.646 19 V HN 0.519 nan 8.190 nan 0.000 0.447 20 A N -0.150 122.644 122.820 -0.044 0.000 1.908 20 A HA -0.145 4.184 4.320 0.015 0.000 0.218 20 A C 2.411 179.968 177.584 -0.045 0.000 1.181 20 A CA 2.219 54.232 52.037 -0.039 0.000 0.627 20 A CB -0.796 18.189 19.000 -0.026 0.000 0.818 20 A HN 0.594 nan 8.150 nan 0.000 0.445 21 A N -0.727 122.041 122.820 -0.087 0.000 1.930 21 A HA 0.038 4.367 4.320 0.015 0.000 0.217 21 A C 2.234 179.749 177.584 -0.114 0.000 1.175 21 A CA 1.699 53.670 52.037 -0.110 0.000 0.627 21 A CB -0.844 18.068 19.000 -0.147 0.000 0.815 21 A HN 0.366 nan 8.150 nan 0.000 0.443 22 V N 0.176 119.989 119.914 -0.170 0.000 2.307 22 V HA -0.240 3.889 4.120 0.015 0.000 0.245 22 V C 2.542 178.764 176.094 0.213 0.000 1.045 22 V CA 1.889 64.191 62.300 0.003 0.000 1.024 22 V CB -0.705 31.077 31.823 -0.068 0.000 0.651 22 V HN 0.575 nan 8.190 nan 0.000 0.449 23 L N -0.032 121.303 121.223 0.186 0.000 2.131 23 L HA -0.192 4.157 4.340 0.015 0.000 0.210 23 L C 2.607 179.568 176.870 0.152 0.000 1.092 23 L CA 1.714 56.696 54.840 0.238 0.000 0.759 23 L CB -0.483 41.641 42.059 0.108 0.000 0.903 23 L HN 0.415 nan 8.230 nan 0.000 0.435 24 E N 0.782 121.034 120.200 0.087 0.000 2.107 24 E HA -0.162 4.197 4.350 0.015 0.000 0.191 24 E C 2.192 178.846 176.600 0.091 0.000 0.982 24 E CA 1.114 57.553 56.400 0.064 0.000 0.809 24 E CB -0.210 29.506 29.700 0.026 0.000 0.756 24 E HN 0.364 nan 8.360 nan 0.000 0.459 25 L N 0.162 121.458 121.223 0.121 0.000 2.131 25 L HA -0.169 4.180 4.340 0.015 0.000 0.210 25 L C 2.410 179.431 176.870 0.252 0.000 1.092 25 L CA 1.337 56.292 54.840 0.192 0.000 0.759 25 L CB -0.436 41.776 42.059 0.254 0.000 0.903 25 L HN 0.130 nan 8.230 nan 0.000 0.435 26 K N 0.653 121.171 120.400 0.197 0.000 1.984 26 K HA -0.184 4.145 4.320 0.015 0.000 0.209 26 K C 2.223 178.852 176.600 0.048 0.000 1.046 26 K CA 1.433 57.748 56.287 0.047 0.000 0.934 26 K CB -0.296 32.129 32.500 -0.125 0.000 0.717 26 K HN -0.024 nan 8.250 nan 0.000 0.438 27 R N 0.353 120.891 120.500 0.063 0.000 2.096 27 R HA -0.129 4.219 4.340 0.015 0.000 0.240 27 R C 2.054 178.386 176.300 0.053 0.000 1.139 27 R CA 2.135 58.265 56.100 0.050 0.000 0.952 27 R CB -0.538 29.794 30.300 0.053 0.000 0.854 27 R HN 0.462 nan 8.270 nan 0.000 0.436 28 S N -1.358 114.383 115.700 0.069 0.000 2.555 28 S HA 0.038 4.517 4.470 0.015 0.000 0.230 28 S C 1.380 176.025 174.600 0.076 0.000 0.978 28 S CA 0.886 59.126 58.200 0.066 0.000 0.934 28 S CB 0.241 63.482 63.200 0.069 0.000 0.766 28 S HN 0.646 nan 8.310 nan 0.000 0.533 29 G N 1.595 110.451 108.800 0.093 0.000 2.176 29 G HA2 -0.316 3.653 3.960 0.015 0.000 0.253 29 G HA3 -0.316 3.653 3.960 0.015 0.000 0.253 29 G C 0.988 175.972 174.900 0.141 0.000 0.979 29 G CA 0.327 45.486 45.100 0.098 0.000 0.641 29 G HN 0.548 nan 8.290 nan 0.000 0.530 30 R N -1.176 119.431 120.500 0.179 0.000 2.115 30 R HA 0.082 4.431 4.340 0.015 0.000 0.226 30 R C 2.147 178.677 176.300 0.382 0.000 1.100 30 R CA 1.319 57.552 56.100 0.221 0.000 0.980 30 R CB -0.338 30.096 30.300 0.224 0.000 0.875 30 R HN 0.487 nan 8.270 nan 0.000 0.445 31 Y N 2.332 122.818 120.300 0.310 0.000 2.128 31 Y HA -0.281 4.278 4.550 0.014 0.000 0.284 31 Y C 1.756 177.880 175.900 0.373 0.000 1.154 31 Y CA 1.835 60.189 58.100 0.424 0.000 1.149 31 Y CB -0.132 38.482 38.460 0.256 0.000 0.976 31 Y HN 0.014 nan 8.280 nan 0.000 0.505 32 D N -0.037 120.596 120.400 0.389 0.000 2.221 32 D HA -0.165 4.484 4.640 0.015 0.000 0.204 32 D C 1.925 178.335 176.300 0.184 0.000 0.982 32 D CA 1.292 55.441 54.000 0.249 0.000 0.857 32 D CB -0.144 40.742 40.800 0.143 0.000 0.934 32 D HN 0.453 nan 8.370 nan 0.000 0.475 33 E N -0.253 120.035 120.200 0.148 0.000 2.150 33 E HA -0.101 4.258 4.350 0.015 0.000 0.193 33 E C 2.064 178.695 176.600 0.053 0.000 0.985 33 E CA 0.296 56.724 56.400 0.046 0.000 0.814 33 E CB -0.384 29.282 29.700 -0.057 0.000 0.752 33 E HN 0.410 nan 8.360 nan 0.000 0.466 34 F N 0.337 120.380 119.950 0.156 0.000 2.146 34 F HA -0.168 4.364 4.527 0.008 0.000 0.298 34 F C 2.454 178.451 175.800 0.328 0.000 1.096 34 F CA 0.700 58.872 58.000 0.287 0.000 1.275 34 F CB -0.498 38.569 39.000 0.112 0.000 1.008 34 F HN -0.145 nan 8.300 nan 0.000 0.480 35 V N 0.128 120.232 119.914 0.317 0.000 2.287 35 V HA -0.326 3.803 4.120 0.015 0.000 0.248 35 V C 2.474 178.693 176.094 0.208 0.000 1.053 35 V CA 2.080 64.498 62.300 0.196 0.000 1.027 35 V CB -0.688 31.232 31.823 0.160 0.000 0.646 35 V HN 0.248 nan 8.190 nan 0.000 0.447 36 R N -0.285 120.321 120.500 0.177 0.000 2.073 36 R HA -0.169 4.180 4.340 0.015 0.000 0.234 36 R C 2.476 178.871 176.300 0.157 0.000 1.134 36 R CA 2.126 58.305 56.100 0.132 0.000 0.952 36 R CB -0.538 29.815 30.300 0.089 0.000 0.850 36 R HN 0.559 nan 8.270 nan 0.000 0.433 37 T N 0.064 114.743 114.554 0.208 0.000 2.684 37 T HA -0.229 4.130 4.350 0.015 0.000 0.267 37 T C 1.630 176.500 174.700 0.284 0.000 1.036 37 T CA 1.600 63.852 62.100 0.254 0.000 1.148 37 T CB -0.516 68.517 68.868 0.274 0.000 0.863 37 T HN 0.440 nan 8.240 nan 0.000 0.436 38 H N 1.130 120.284 119.070 0.141 0.000 2.321 38 H HA -0.083 4.482 4.556 0.014 0.000 0.300 38 H C 2.447 177.835 175.328 0.100 0.000 1.087 38 H CA 1.872 57.952 56.048 0.054 0.000 1.319 38 H CB -0.305 29.459 29.762 0.004 0.000 1.379 38 H HN 0.242 nan 8.280 nan 0.000 0.501 39 N N 0.737 119.508 118.700 0.118 0.000 2.069 39 N HA -0.154 4.595 4.740 0.015 0.000 0.191 39 N C 1.929 177.409 175.510 -0.050 0.000 1.031 39 N CA 1.766 54.833 53.050 0.027 0.000 0.852 39 N CB -0.201 38.329 38.487 0.072 0.000 1.018 39 N HN 0.480 nan 8.380 nan 0.000 0.423 40 E N -1.351 118.845 120.200 -0.007 0.000 2.085 40 E HA -0.178 4.181 4.350 0.015 0.000 0.194 40 E C 1.629 178.114 176.600 -0.191 0.000 0.994 40 E CA 1.087 57.436 56.400 -0.086 0.000 0.801 40 E CB -0.198 29.463 29.700 -0.066 0.000 0.743 40 E HN 0.425 nan 8.360 nan 0.000 0.453 41 F N 0.192 120.012 119.950 -0.216 0.000 2.234 41 F HA -0.040 4.498 4.527 0.018 0.000 0.296 41 F C 2.210 177.832 175.800 -0.296 0.000 1.089 41 F CA 0.589 58.415 58.000 -0.290 0.000 1.343 41 F CB -0.006 38.702 39.000 -0.487 0.000 1.040 41 F HN -0.012 nan 8.300 nan 0.000 0.498 42 I N -0.365 120.065 120.570 -0.233 0.000 2.361 42 I HA -0.305 3.874 4.170 0.015 0.000 0.251 42 I C 2.031 177.998 176.117 -0.250 0.000 1.133 42 I CA 1.256 62.293 61.300 -0.439 0.000 1.413 42 I CB -0.044 37.590 38.000 -0.609 0.000 1.073 42 I HN 0.127 nan 8.210 nan 0.000 0.424 43 M N -0.795 118.693 119.600 -0.187 0.000 2.506 43 M HA -0.064 4.425 4.480 0.015 0.000 0.260 43 M C 2.062 178.270 176.300 -0.153 0.000 1.104 43 M CA 1.230 56.441 55.300 -0.148 0.000 1.112 43 M CB -0.012 32.517 32.600 -0.119 0.000 1.401 43 M HN 0.380 nan 8.290 nan 0.000 0.473 44 S N -1.880 113.709 115.700 -0.185 0.000 2.506 44 S HA 0.074 4.553 4.470 0.015 0.000 0.219 44 S C 0.360 174.872 174.600 -0.147 0.000 1.031 44 S CA -0.400 57.687 58.200 -0.189 0.000 0.911 44 S CB 0.036 63.068 63.200 -0.280 0.000 0.812 44 S HN 0.201 nan 8.310 nan 0.000 0.497 45 D N 3.746 124.078 120.400 -0.114 0.000 2.346 45 D HA 0.294 4.943 4.640 0.015 0.000 0.260 45 D C 0.140 176.385 176.300 -0.092 0.000 1.252 45 D CA 0.680 54.644 54.000 -0.060 0.000 0.895 45 D CB 1.157 41.976 40.800 0.033 0.000 1.097 45 D HN 0.587 nan 8.370 nan 0.000 0.489 46 T N -1.098 113.400 114.554 -0.094 0.000 2.907 46 T HA 0.239 4.598 4.350 0.015 0.000 0.292 46 T C 0.726 175.355 174.700 -0.118 0.000 1.043 46 T CA -0.894 61.134 62.100 -0.121 0.000 1.003 46 T CB 2.093 70.895 68.868 -0.110 0.000 1.084 46 T HN -0.098 nan 8.240 nan 0.000 0.483 47 D N 1.189 121.494 120.400 -0.159 0.000 2.218 47 D HA -0.079 4.570 4.640 0.015 0.000 0.204 47 D C 2.189 178.430 176.300 -0.098 0.000 0.976 47 D CA 1.751 55.661 54.000 -0.150 0.000 0.853 47 D CB -0.069 40.610 40.800 -0.201 0.000 0.939 47 D HN 0.719 nan 8.370 nan 0.000 0.481 48 S N -1.117 114.529 115.700 -0.090 0.000 2.501 48 S HA 0.245 4.724 4.470 0.015 0.000 0.220 48 S C 1.173 175.745 174.600 -0.048 0.000 0.997 48 S CA 0.379 58.540 58.200 -0.065 0.000 0.919 48 S CB 0.781 63.941 63.200 -0.067 0.000 0.778 48 S HN 0.213 nan 8.310 nan 0.000 0.523 49 G N 0.599 109.369 108.800 -0.050 0.000 3.247 49 G HA2 0.467 4.436 3.960 0.015 0.000 0.199 49 G HA3 0.467 4.436 3.960 0.015 0.000 0.199 49 G C -1.357 173.527 174.900 -0.027 0.000 1.172 49 G CA -0.778 44.300 45.100 -0.037 0.000 0.844 49 G HN 0.273 nan 8.290 nan 0.000 0.619 50 E N 0.925 121.109 120.200 -0.027 0.000 2.417 50 E HA 0.225 4.583 4.350 0.015 0.000 0.261 50 E C -0.189 176.401 176.600 -0.017 0.000 1.000 50 E CA 0.128 56.521 56.400 -0.013 0.000 0.919 50 E CB 0.254 29.942 29.700 -0.019 0.000 0.955 50 E HN 0.429 nan 8.360 nan 0.000 0.455 51 R N 2.454 122.961 120.500 0.012 0.000 2.538 51 R HA 0.379 4.728 4.340 0.015 0.000 0.292 51 R C -0.463 175.871 176.300 0.056 0.000 1.008 51 R CA -0.817 55.294 56.100 0.018 0.000 0.896 51 R CB 1.669 31.972 30.300 0.006 0.000 1.187 51 R HN 0.328 nan 8.270 nan 0.000 0.440 52 T N 0.944 115.530 114.554 0.053 0.000 3.232 52 T HA 0.127 4.486 4.350 0.015 0.000 0.259 52 T C 1.491 176.092 174.700 -0.165 0.000 0.987 52 T CA 0.728 62.860 62.100 0.054 0.000 1.096 52 T CB 0.281 69.256 68.868 0.179 0.000 1.131 52 T HN 0.736 nan 8.240 nan 0.000 0.445 53 G N 0.611 109.093 108.800 -0.531 0.000 2.551 53 G HA2 0.161 4.129 3.960 0.015 0.000 0.216 53 G HA3 0.161 4.129 3.960 0.015 0.000 0.216 53 G C 0.226 174.711 174.900 -0.691 0.000 1.137 53 G CA 0.341 44.713 45.100 -1.214 0.000 0.798 53 G HN 0.484 nan 8.290 nan 0.000 0.536 54 H N -2.559 116.528 119.070 0.029 0.000 2.960 54 H HA 0.467 5.032 4.556 0.016 0.000 0.338 54 H C 0.169 175.541 175.328 0.075 0.000 1.261 54 H CA -0.780 55.386 56.048 0.198 0.000 1.136 54 H CB 0.661 30.532 29.762 0.181 0.000 1.875 54 H HN 0.138 nan 8.280 nan 0.000 0.550 55 R N -0.051 120.560 120.500 0.185 0.000 3.358 55 R HA -0.174 4.175 4.340 0.015 0.000 0.248 55 R C -1.076 175.221 176.300 -0.005 0.000 0.981 55 R CA 0.913 57.010 56.100 -0.005 0.000 0.662 55 R CB -2.736 27.410 30.300 -0.257 0.000 1.037 55 R HN 0.666 nan 8.270 nan 0.000 0.460 56 S N -3.064 112.672 115.700 0.061 0.000 2.565 56 S HA 0.513 4.992 4.470 0.015 0.000 0.269 56 S C -2.332 172.335 174.600 0.111 0.000 1.153 56 S CA -1.234 57.017 58.200 0.084 0.000 0.835 56 S CB 2.637 65.892 63.200 0.091 0.000 1.122 56 S HN -0.109 nan 8.310 nan 0.000 0.462 57 P HA -0.140 nan 4.420 nan 0.000 0.217 57 P C 1.294 178.766 177.300 0.287 0.000 1.148 57 P CA 1.856 65.005 63.100 0.083 0.000 0.828 57 P CB -0.390 31.229 31.700 -0.136 0.000 0.783 58 S N -1.884 114.010 115.700 0.323 0.000 2.603 58 S HA -0.048 4.431 4.470 0.015 0.000 0.220 58 S C 1.615 176.404 174.600 0.316 0.000 0.967 58 S CA -0.321 58.108 58.200 0.383 0.000 0.920 58 S CB -1.580 61.825 63.200 0.342 0.000 0.773 58 S HN 0.033 nan 8.310 nan 0.000 0.529 59 F N 2.733 122.743 119.950 0.100 0.000 2.091 59 F HA -0.117 4.422 4.527 0.020 0.000 0.299 59 F C 1.612 177.522 175.800 0.183 0.000 1.103 59 F CA 1.396 59.446 58.000 0.084 0.000 1.228 59 F CB -0.466 38.510 39.000 -0.041 0.000 0.984 59 F HN 0.187 nan 8.300 nan 0.000 0.477 60 L N 0.783 121.880 121.223 -0.209 0.000 1.988 60 L HA -0.109 4.240 4.340 0.015 0.000 0.207 60 L C -0.214 176.577 176.870 -0.132 0.000 1.071 60 L CA 1.425 55.978 54.840 -0.478 0.000 0.744 60 L CB -2.249 39.197 42.059 -1.021 0.000 0.893 60 L HN 0.113 nan 8.230 nan 0.000 0.433 61 P HA -0.228 nan 4.420 nan 0.000 0.218 61 P C 1.323 178.735 177.300 0.187 0.000 1.149 61 P CA 1.431 64.691 63.100 0.268 0.000 0.817 61 P CB -0.132 31.709 31.700 0.236 0.000 0.785 62 W N 0.895 122.226 121.300 0.051 0.000 2.355 62 W HA -0.187 4.489 4.660 0.027 0.000 0.309 62 W C 2.344 178.891 176.519 0.046 0.000 1.206 62 W CA 1.765 59.153 57.345 0.072 0.000 1.284 62 W CB -0.940 28.504 29.460 -0.027 0.000 1.145 62 W HN 0.042 nan 8.180 nan 0.000 0.502 63 H N -0.977 118.284 119.070 0.320 0.000 2.495 63 H HA -0.039 4.525 4.556 0.014 0.000 0.287 63 H C 2.151 177.590 175.328 0.185 0.000 1.033 63 H CA 1.865 58.063 56.048 0.250 0.000 1.307 63 H CB -0.188 29.555 29.762 -0.032 0.000 1.401 63 H HN 0.115 nan 8.280 nan 0.000 0.555 64 R N 0.571 121.217 120.500 0.243 0.000 2.062 64 R HA -0.138 4.211 4.340 0.015 0.000 0.231 64 R C 2.242 178.551 176.300 0.015 0.000 1.136 64 R CA 1.342 57.577 56.100 0.225 0.000 0.948 64 R CB 0.071 30.570 30.300 0.332 0.000 0.845 64 R HN 0.060 nan 8.270 nan 0.000 0.430 65 R N 0.054 120.424 120.500 -0.217 0.000 2.096 65 R HA -0.130 4.219 4.340 0.015 0.000 0.235 65 R C 1.920 178.041 176.300 -0.299 0.000 1.127 65 R CA 1.583 57.353 56.100 -0.551 0.000 0.968 65 R CB -1.079 28.463 30.300 -1.264 0.000 0.861 65 R HN 0.316 nan 8.270 nan 0.000 0.440 66 F N 0.173 119.947 119.950 -0.294 0.000 2.095 66 F HA -0.118 4.420 4.527 0.019 0.000 0.298 66 F C 1.634 177.587 175.800 0.254 0.000 1.104 66 F CA 1.335 59.334 58.000 -0.001 0.000 1.232 66 F CB -0.527 38.318 39.000 -0.258 0.000 0.987 66 F HN 0.065 nan 8.300 nan 0.000 0.475 67 L N -0.268 121.095 121.223 0.234 0.000 2.141 67 L HA -0.169 4.180 4.340 0.015 0.000 0.209 67 L C 2.405 179.300 176.870 0.041 0.000 1.094 67 L CA 1.286 56.253 54.840 0.211 0.000 0.763 67 L CB -0.910 41.328 42.059 0.297 0.000 0.908 67 L HN 0.179 nan 8.230 nan 0.000 0.437 68 L N -0.988 120.228 121.223 -0.012 0.000 2.046 68 L HA -0.235 4.114 4.340 0.015 0.000 0.208 68 L C 2.155 178.995 176.870 -0.050 0.000 1.077 68 L CA 1.105 55.905 54.840 -0.067 0.000 0.747 68 L CB -0.477 41.475 42.059 -0.177 0.000 0.896 68 L HN 0.282 nan 8.230 nan 0.000 0.432 69 D N -0.493 119.912 120.400 0.009 0.000 2.104 69 D HA -0.243 4.406 4.640 0.015 0.000 0.194 69 D C 1.871 178.236 176.300 0.108 0.000 0.994 69 D CA 1.293 55.381 54.000 0.147 0.000 0.830 69 D CB -0.237 40.793 40.800 0.382 0.000 0.959 69 D HN 0.188 nan 8.370 nan 0.000 0.452 70 F N 1.613 121.352 119.950 -0.352 0.000 2.102 70 F HA -0.112 4.429 4.527 0.022 0.000 0.298 70 F C 2.320 177.775 175.800 -0.574 0.000 1.105 70 F CA 1.456 58.869 58.000 -0.979 0.000 1.239 70 F CB -0.167 37.778 39.000 -1.759 0.000 0.991 70 F HN -0.086 nan 8.300 nan 0.000 0.474 71 E N -0.388 119.588 120.200 -0.373 0.000 2.110 71 E HA -0.267 4.092 4.350 0.015 0.000 0.193 71 E C 2.163 178.610 176.600 -0.255 0.000 0.988 71 E CA 1.364 57.578 56.400 -0.310 0.000 0.804 71 E CB -0.137 29.475 29.700 -0.147 0.000 0.745 71 E HN 0.577 nan 8.360 nan 0.000 0.458 72 Q N -0.347 119.352 119.800 -0.167 0.000 2.119 72 Q HA -0.113 4.236 4.340 0.015 0.000 0.201 72 Q C 2.086 178.013 176.000 -0.121 0.000 0.972 72 Q CA 1.321 57.067 55.803 -0.094 0.000 0.847 72 Q CB -0.056 28.666 28.738 -0.026 0.000 0.903 72 Q HN 0.327 nan 8.270 nan 0.000 0.433 73 A N 0.549 123.265 122.820 -0.174 0.000 1.898 73 A HA -0.143 4.186 4.320 0.015 0.000 0.216 73 A C 2.006 179.429 177.584 -0.269 0.000 1.181 73 A CA 0.942 52.884 52.037 -0.159 0.000 0.620 73 A CB -0.619 18.324 19.000 -0.096 0.000 0.819 73 A HN 0.307 nan 8.150 nan 0.000 0.442 74 L N -1.035 119.902 121.223 -0.477 0.000 2.046 74 L HA -0.253 4.096 4.340 0.015 0.000 0.208 74 L C 2.841 179.585 176.870 -0.210 0.000 1.077 74 L CA 1.645 56.236 54.840 -0.415 0.000 0.747 74 L CB -0.440 41.308 42.059 -0.518 0.000 0.896 74 L HN 0.484 nan 8.230 nan 0.000 0.432 75 Q N -0.802 118.897 119.800 -0.167 0.000 2.291 75 Q HA -0.157 4.192 4.340 0.015 0.000 0.205 75 Q C 2.286 178.247 176.000 -0.066 0.000 0.970 75 Q CA 1.494 57.243 55.803 -0.091 0.000 0.876 75 Q CB 0.034 28.732 28.738 -0.066 0.000 0.935 75 Q HN 0.553 nan 8.270 nan 0.000 0.455 76 S N -1.263 114.394 115.700 -0.072 0.000 2.481 76 S HA -0.036 4.443 4.470 0.015 0.000 0.231 76 S C 1.703 176.280 174.600 -0.039 0.000 0.996 76 S CA 0.656 58.831 58.200 -0.042 0.000 0.942 76 S CB 0.112 63.293 63.200 -0.030 0.000 0.768 76 S HN 0.129 nan 8.310 nan 0.000 0.520 77 V N 0.821 120.700 119.914 -0.057 0.000 2.581 77 V HA 0.239 4.368 4.120 0.015 0.000 0.240 77 V C 0.406 176.477 176.094 -0.038 0.000 1.054 77 V CA 1.066 63.339 62.300 -0.045 0.000 1.076 77 V CB -0.196 31.590 31.823 -0.060 0.000 0.748 77 V HN 0.505 nan 8.190 nan 0.000 0.474 78 D N -0.632 119.740 120.400 -0.047 0.000 2.386 78 D HA 0.172 4.820 4.640 0.015 0.000 0.247 78 D C 1.062 177.344 176.300 -0.030 0.000 1.336 78 D CA 0.536 54.517 54.000 -0.031 0.000 0.976 78 D CB 1.754 42.539 40.800 -0.026 0.000 1.257 78 D HN 0.159 nan 8.370 nan 0.000 0.570 79 S N 1.677 117.363 115.700 -0.023 0.000 2.465 79 S HA -0.209 4.270 4.470 0.015 0.000 0.241 79 S C 1.724 176.317 174.600 -0.012 0.000 1.000 79 S CA 1.513 59.701 58.200 -0.019 0.000 0.964 79 S CB -0.213 62.978 63.200 -0.013 0.000 0.763 79 S HN 0.363 nan 8.310 nan 0.000 0.512 80 S N 0.310 116.005 115.700 -0.007 0.000 2.496 80 S HA 0.182 4.660 4.470 0.015 0.000 0.224 80 S C 0.561 175.167 174.600 0.010 0.000 0.996 80 S CA -0.129 58.071 58.200 0.000 0.000 0.927 80 S CB -0.506 62.694 63.200 -0.000 0.000 0.774 80 S HN 0.318 nan 8.310 nan 0.000 0.524 81 V N 3.085 123.008 119.914 0.014 0.000 2.649 81 V HA 0.521 4.650 4.120 0.015 0.000 0.292 81 V C 0.651 176.766 176.094 0.036 0.000 1.055 81 V CA 0.220 62.550 62.300 0.049 0.000 1.023 81 V CB 0.980 32.839 31.823 0.060 0.000 0.992 81 V HN 0.718 nan 8.190 nan 0.000 0.480 82 T N 2.291 116.883 114.554 0.063 0.000 2.883 82 T HA 0.626 4.985 4.350 0.015 0.000 0.296 82 T C -0.761 173.982 174.700 0.071 0.000 1.117 82 T CA -0.891 61.227 62.100 0.030 0.000 1.006 82 T CB 1.304 70.176 68.868 0.005 0.000 1.191 82 T HN 0.309 nan 8.240 nan 0.000 0.508 83 L N 3.010 124.260 121.223 0.045 0.000 2.315 83 L HA 0.380 4.729 4.340 0.015 0.000 0.283 83 L C -1.869 175.040 176.870 0.066 0.000 1.089 83 L CA -1.855 53.050 54.840 0.109 0.000 0.833 83 L CB 0.884 43.024 42.059 0.136 0.000 1.170 83 L HN 0.546 nan 8.230 nan 0.000 0.442 84 P HA 0.233 nan 4.420 nan 0.000 0.278 84 P C -1.574 175.801 177.300 0.125 0.000 1.266 84 P CA -0.305 62.772 63.100 -0.040 0.000 0.807 84 P CB 0.942 32.529 31.700 -0.187 0.000 1.094 85 Y N -2.436 117.934 120.300 0.116 0.000 2.524 85 Y HA 0.686 5.243 4.550 0.011 0.000 0.344 85 Y C -1.355 174.624 175.900 0.132 0.000 1.012 85 Y CA -1.551 56.653 58.100 0.173 0.000 1.068 85 Y CB 1.044 39.648 38.460 0.240 0.000 1.249 85 Y HN 0.397 nan 8.280 nan 0.000 0.468 86 W N 5.314 126.666 121.300 0.087 0.000 2.278 86 W HA 0.378 5.045 4.660 0.012 0.000 0.317 86 W C -1.006 175.200 176.519 -0.521 0.000 1.030 86 W CA -1.573 55.679 57.345 -0.154 0.000 1.334 86 W CB 1.079 30.492 29.460 -0.079 0.000 1.215 86 W HN 0.698 nan 8.180 nan 0.000 0.405 87 D N 6.807 126.798 120.400 -0.681 0.000 2.435 87 D HA -0.010 4.639 4.640 0.015 0.000 0.230 87 D C 1.296 176.926 176.300 -1.117 0.000 1.215 87 D CA -0.325 52.739 54.000 -1.559 0.000 0.947 87 D CB 0.120 40.408 40.800 -0.854 0.000 1.048 87 D HN 0.679 nan 8.370 nan 0.000 0.512 88 W N 2.705 123.283 121.300 -1.203 0.000 2.611 88 W HA -0.092 4.577 4.660 0.015 0.000 0.251 88 W C 1.331 177.532 176.519 -0.530 0.000 1.265 88 W CA 0.390 57.067 57.345 -1.113 0.000 1.295 88 W CB -1.206 27.332 29.460 -1.538 0.000 1.129 88 W HN 0.385 nan 8.180 nan 0.000 0.630 89 S N 0.769 116.350 115.700 -0.198 0.000 2.446 89 S HA 0.203 4.682 4.470 0.015 0.000 0.225 89 S C 1.982 176.542 174.600 -0.068 0.000 1.016 89 S CA 0.804 58.990 58.200 -0.022 0.000 0.943 89 S CB -0.294 62.909 63.200 0.004 0.000 0.786 89 S HN 0.147 nan 8.310 nan 0.000 0.508 90 A N 1.767 124.505 122.820 -0.137 0.000 1.909 90 A HA 0.241 4.570 4.320 0.015 0.000 0.209 90 A C 0.855 178.441 177.584 0.004 0.000 1.247 90 A CA 0.449 52.447 52.037 -0.064 0.000 0.660 90 A CB -0.136 18.812 19.000 -0.088 0.000 0.910 90 A HN 0.495 nan 8.150 nan 0.000 0.465 91 D N 0.991 121.417 120.400 0.044 0.000 2.500 91 D HA 0.204 4.853 4.640 0.015 0.000 0.219 91 D C 0.330 176.799 176.300 0.282 0.000 1.137 91 D CA -0.096 54.014 54.000 0.185 0.000 0.946 91 D CB 0.347 41.301 40.800 0.257 0.000 1.022 91 D HN 0.546 nan 8.370 nan 0.000 0.518 92 R N -0.339 120.255 120.500 0.156 0.000 2.468 92 R HA 0.088 4.437 4.340 0.015 0.000 0.280 92 R C 0.441 176.837 176.300 0.160 0.000 0.963 92 R CA -0.272 55.870 56.100 0.069 0.000 1.083 92 R CB 0.049 30.334 30.300 -0.026 0.000 1.200 92 R HN 0.135 nan 8.270 nan 0.000 0.541 93 T N -2.623 112.098 114.554 0.278 0.000 2.942 93 T HA 0.263 4.622 4.350 0.015 0.000 0.289 93 T C 1.203 176.155 174.700 0.420 0.000 1.044 93 T CA -0.474 61.819 62.100 0.323 0.000 1.023 93 T CB 1.965 70.959 68.868 0.209 0.000 1.123 93 T HN -0.010 nan 8.240 nan 0.000 0.512 94 V N -0.737 119.362 119.914 0.308 0.000 3.383 94 V HA 0.131 4.260 4.120 0.015 0.000 0.272 94 V C 1.895 178.125 176.094 0.227 0.000 1.181 94 V CA 0.728 63.123 62.300 0.157 0.000 1.171 94 V CB -1.343 30.463 31.823 -0.028 0.000 0.800 94 V HN 0.842 nan 8.190 nan 0.000 0.515 95 R N 0.832 121.473 120.500 0.236 0.000 2.300 95 R HA 0.503 4.852 4.340 0.015 0.000 0.199 95 R C 1.247 177.670 176.300 0.205 0.000 0.920 95 R CA 0.496 56.709 56.100 0.189 0.000 1.046 95 R CB 0.047 30.426 30.300 0.131 0.000 0.984 95 R HN 0.582 nan 8.270 nan 0.000 0.493 96 A N 1.001 123.986 122.820 0.275 0.000 2.555 96 A HA -0.018 4.311 4.320 0.015 0.000 0.233 96 A C 1.347 178.991 177.584 0.100 0.000 1.060 96 A CA 0.448 52.589 52.037 0.173 0.000 0.759 96 A CB 0.283 19.383 19.000 0.167 0.000 0.995 96 A HN 0.432 nan 8.150 nan 0.000 0.506 97 S N 1.968 117.698 115.700 0.050 0.000 2.419 97 S HA -0.219 4.260 4.470 0.015 0.000 0.235 97 S C 1.665 176.287 174.600 0.037 0.000 1.019 97 S CA 1.357 59.593 58.200 0.059 0.000 0.982 97 S CB -0.677 62.557 63.200 0.056 0.000 0.789 97 S HN 0.977 nan 8.310 nan 0.000 0.490 98 L N 0.583 121.697 121.223 -0.181 0.000 2.081 98 L HA 0.030 4.379 4.340 0.015 0.000 0.212 98 L C 1.573 178.040 176.870 -0.672 0.000 1.080 98 L CA 1.454 55.923 54.840 -0.618 0.000 0.754 98 L CB -0.795 40.548 42.059 -1.194 0.000 0.893 98 L HN 0.491 nan 8.230 nan 0.000 0.433 99 W N 0.061 121.278 121.300 -0.138 0.000 3.391 99 W HA 0.526 5.196 4.660 0.018 0.000 0.372 99 W C 0.914 177.430 176.519 -0.006 0.000 1.171 99 W CA -0.327 56.963 57.345 -0.092 0.000 1.862 99 W CB -0.624 28.795 29.460 -0.068 0.000 1.048 99 W HN 0.141 nan 8.180 nan 0.000 0.726 100 A N 1.141 124.067 122.820 0.178 0.000 2.304 100 A HA 0.307 4.635 4.320 0.015 0.000 0.271 100 A C -1.347 176.329 177.584 0.153 0.000 1.091 100 A CA -1.108 51.023 52.037 0.156 0.000 0.812 100 A CB 0.404 19.482 19.000 0.131 0.000 1.056 100 A HN -0.028 nan 8.150 nan 0.000 0.489 101 P HA -0.109 nan 4.420 nan 0.000 0.225 101 P C 0.497 177.844 177.300 0.078 0.000 1.148 101 P CA 1.405 64.556 63.100 0.085 0.000 0.779 101 P CB 0.090 31.822 31.700 0.054 0.000 0.780 102 D N -2.561 117.894 120.400 0.091 0.000 2.340 102 D HA -0.037 4.612 4.640 0.015 0.000 0.220 102 D C 0.943 177.328 176.300 0.142 0.000 1.039 102 D CA 0.180 54.220 54.000 0.067 0.000 0.866 102 D CB -0.262 40.552 40.800 0.024 0.000 0.913 102 D HN 0.077 nan 8.370 nan 0.000 0.523 103 F N 0.423 120.387 119.950 0.024 0.000 2.007 103 F HA 0.358 4.893 4.527 0.012 0.000 0.214 103 F C 1.317 177.215 175.800 0.164 0.000 1.245 103 F CA -0.309 57.726 58.000 0.059 0.000 1.293 103 F CB -0.317 38.667 39.000 -0.027 0.000 1.849 103 F HN -0.239 nan 8.300 nan 0.000 0.222 104 L N 0.295 121.626 121.223 0.181 0.000 2.590 104 L HA 0.406 4.755 4.340 0.015 0.000 0.227 104 L C 0.641 177.671 176.870 0.267 0.000 1.099 104 L CA 0.495 55.429 54.840 0.157 0.000 0.872 104 L CB -0.458 41.409 42.059 -0.321 0.000 1.088 104 L HN 0.550 nan 8.230 nan 0.000 0.479 105 G N -0.088 108.848 108.800 0.228 0.000 2.756 105 G HA2 -0.064 3.905 3.960 0.015 0.000 0.678 105 G HA3 -0.064 3.905 3.960 0.015 0.000 0.678 105 G C -0.019 175.055 174.900 0.289 0.000 1.349 105 G CA -0.569 44.659 45.100 0.213 0.000 0.847 105 G HN 0.334 nan 8.290 nan 0.000 0.548 106 G N -1.396 107.512 108.800 0.179 0.000 2.849 106 G HA2 0.756 4.725 3.960 0.015 0.000 0.174 106 G HA3 0.756 4.725 3.960 0.015 0.000 0.174 106 G C 0.592 175.443 174.900 -0.082 0.000 1.370 106 G CA 0.895 46.053 45.100 0.096 0.000 1.040 106 G HN 1.437 nan 8.290 nan 0.000 0.582 107 T N -1.005 113.426 114.554 -0.204 0.000 2.828 107 T HA 0.503 4.862 4.350 0.015 0.000 0.290 107 T C 0.885 175.509 174.700 -0.126 0.000 1.019 107 T CA 0.343 62.288 62.100 -0.259 0.000 1.031 107 T CB 0.363 69.039 68.868 -0.320 0.000 1.001 107 T HN 0.674 nan 8.240 nan 0.000 0.531 108 G N 1.461 110.195 108.800 -0.110 0.000 2.537 108 G HA2 0.485 4.454 3.960 0.015 0.000 0.273 108 G HA3 0.485 4.454 3.960 0.015 0.000 0.273 108 G C -0.298 174.572 174.900 -0.050 0.000 1.189 108 G CA -0.877 44.199 45.100 -0.040 0.000 0.881 108 G HN 0.978 nan 8.290 nan 0.000 0.535 109 R N -0.463 120.021 120.500 -0.027 0.000 2.594 109 R HA 0.281 4.629 4.340 0.015 0.000 0.272 109 R C 1.333 177.615 176.300 -0.030 0.000 1.074 109 R CA 0.210 56.289 56.100 -0.034 0.000 1.105 109 R CB 0.667 30.948 30.300 -0.032 0.000 1.008 109 R HN 0.400 nan 8.270 nan 0.000 0.472 110 S N 1.241 116.919 115.700 -0.036 0.000 2.383 110 S HA -0.259 4.220 4.470 0.015 0.000 0.229 110 S C 1.845 176.434 174.600 -0.018 0.000 1.030 110 S CA 1.628 59.808 58.200 -0.033 0.000 1.002 110 S CB -0.961 62.218 63.200 -0.035 0.000 0.829 110 S HN 0.881 nan 8.310 nan 0.000 0.467 111 T N 1.662 116.208 114.554 -0.014 0.000 2.652 111 T HA -0.176 4.182 4.350 0.015 0.000 0.267 111 T C 1.171 175.880 174.700 0.016 0.000 1.039 111 T CA 1.652 63.748 62.100 -0.005 0.000 1.153 111 T CB -0.600 68.260 68.868 -0.014 0.000 0.863 111 T HN 0.694 nan 8.240 nan 0.000 0.428 112 D N -0.637 119.782 120.400 0.030 0.000 2.562 112 D HA 0.301 4.950 4.640 0.015 0.000 0.246 112 D C 1.345 177.740 176.300 0.157 0.000 1.347 112 D CA 0.191 54.251 54.000 0.100 0.000 0.800 112 D CB -0.456 40.419 40.800 0.124 0.000 1.111 112 D HN 0.627 nan 8.370 nan 0.000 0.508 113 G N 1.460 110.308 108.800 0.080 0.000 2.168 113 G HA2 -0.393 3.576 3.960 0.015 0.000 0.263 113 G HA3 -0.393 3.576 3.960 0.015 0.000 0.263 113 G C 0.309 175.290 174.900 0.135 0.000 0.977 113 G CA 0.213 45.357 45.100 0.075 0.000 0.659 113 G HN 0.612 nan 8.290 nan 0.000 0.533 114 R N 0.433 121.023 120.500 0.151 0.000 2.421 114 R HA 0.376 4.725 4.340 0.015 0.000 0.305 114 R C 0.505 176.852 176.300 0.077 0.000 1.039 114 R CA -0.347 55.842 56.100 0.148 0.000 1.003 114 R CB 0.383 30.589 30.300 -0.156 0.000 0.959 114 R HN 0.068 nan 8.270 nan 0.000 0.427 115 V N 7.242 127.230 119.914 0.123 0.000 2.521 115 V HA -0.028 4.101 4.120 0.015 0.000 0.286 115 V C 1.164 177.298 176.094 0.065 0.000 1.034 115 V CA 0.346 62.696 62.300 0.083 0.000 1.045 115 V CB 1.324 33.218 31.823 0.120 0.000 0.974 115 V HN 0.867 nan 8.190 nan 0.000 0.480 116 M N 3.255 122.876 119.600 0.035 0.000 2.333 116 M HA 0.269 4.757 4.480 0.015 0.000 0.257 116 M C 0.106 176.424 176.300 0.029 0.000 1.078 116 M CA 0.045 55.358 55.300 0.021 0.000 1.005 116 M CB -0.442 32.158 32.600 -0.001 0.000 1.444 116 M HN 0.864 nan 8.290 nan 0.000 0.496 117 D N -0.856 119.571 120.400 0.044 0.000 2.652 117 D HA 0.655 5.304 4.640 0.015 0.000 0.285 117 D C 0.234 176.568 176.300 0.055 0.000 1.173 117 D CA -0.178 53.846 54.000 0.041 0.000 0.981 117 D CB 1.105 41.929 40.800 0.041 0.000 1.440 117 D HN 0.142 nan 8.370 nan 0.000 0.485 118 G N -0.332 108.488 108.800 0.034 0.000 2.746 118 G HA2 -0.072 3.897 3.960 0.015 0.000 0.685 118 G HA3 -0.072 3.897 3.960 0.015 0.000 0.685 118 G C -2.109 172.733 174.900 -0.098 0.000 1.350 118 G CA -0.288 44.823 45.100 0.019 0.000 0.837 118 G HN 0.587 nan 8.290 nan 0.000 0.564 119 P HA 0.136 nan 4.420 nan 0.000 0.237 119 P C 0.941 177.803 177.300 -0.731 0.000 1.178 119 P CA 1.023 63.789 63.100 -0.556 0.000 0.766 119 P CB -0.074 31.168 31.700 -0.764 0.000 0.876 120 F N -0.436 119.428 119.950 -0.144 0.000 2.653 120 F HA 0.415 4.950 4.527 0.013 0.000 0.304 120 F C 1.403 177.190 175.800 -0.022 0.000 1.092 120 F CA -0.773 57.064 58.000 -0.272 0.000 1.279 120 F CB -0.351 38.180 39.000 -0.781 0.000 1.044 120 F HN -0.173 nan 8.300 nan 0.000 0.564 121 A N 0.746 123.640 122.820 0.124 0.000 2.462 121 A HA 0.502 4.831 4.320 0.015 0.000 0.243 121 A C 1.659 179.352 177.584 0.183 0.000 1.076 121 A CA 0.426 52.550 52.037 0.145 0.000 0.773 121 A CB 0.292 19.340 19.000 0.080 0.000 1.010 121 A HN 0.408 nan 8.150 nan 0.000 0.493 122 A N 2.034 124.979 122.820 0.207 0.000 1.917 122 A HA -0.149 4.180 4.320 0.015 0.000 0.219 122 A C 2.427 180.088 177.584 0.128 0.000 1.182 122 A CA 2.572 54.733 52.037 0.207 0.000 0.633 122 A CB -1.242 17.887 19.000 0.214 0.000 0.819 122 A HN 1.834 nan 8.150 nan 0.000 0.448 123 S N 0.002 115.749 115.700 0.078 0.000 2.440 123 S HA -0.209 4.270 4.470 0.015 0.000 0.238 123 S C 1.841 176.470 174.600 0.049 0.000 1.010 123 S CA 2.056 60.284 58.200 0.047 0.000 0.972 123 S CB -1.522 61.691 63.200 0.022 0.000 0.774 123 S HN 0.897 nan 8.310 nan 0.000 0.501 124 T N -2.093 112.497 114.554 0.061 0.000 2.962 124 T HA 0.287 4.646 4.350 0.015 0.000 0.270 124 T C 1.862 176.598 174.700 0.059 0.000 1.088 124 T CA 1.176 63.304 62.100 0.046 0.000 1.127 124 T CB -1.091 67.795 68.868 0.031 0.000 0.883 124 T HN 1.354 nan 8.240 nan 0.000 0.493 125 G N 1.516 110.368 108.800 0.086 0.000 2.162 125 G HA2 -0.270 3.699 3.960 0.015 0.000 0.260 125 G HA3 -0.270 3.699 3.960 0.015 0.000 0.260 125 G C 0.728 175.686 174.900 0.097 0.000 0.976 125 G CA 0.308 45.457 45.100 0.082 0.000 0.655 125 G HN 0.559 nan 8.290 nan 0.000 0.533 126 N N -0.946 117.835 118.700 0.136 0.000 2.205 126 N HA 0.142 4.891 4.740 0.015 0.000 0.201 126 N C 0.125 175.832 175.510 0.328 0.000 1.128 126 N CA 0.162 53.315 53.050 0.172 0.000 0.867 126 N CB 0.214 38.777 38.487 0.127 0.000 0.996 126 N HN 0.640 nan 8.380 nan 0.000 0.503 127 W N 3.748 125.092 121.300 0.074 0.000 1.809 127 W HA 0.287 4.954 4.660 0.011 0.000 0.298 127 W C -2.920 173.663 176.519 0.107 0.000 0.905 127 W CA -1.207 56.204 57.345 0.110 0.000 1.872 127 W CB 1.292 30.873 29.460 0.201 0.000 2.092 127 W HN -0.153 nan 8.180 nan 0.000 0.403 128 P HA 0.140 nan 4.420 nan 0.000 0.276 128 P C -0.171 177.041 177.300 -0.147 0.000 1.230 128 P CA 0.062 63.140 63.100 -0.038 0.000 0.776 128 P CB 1.717 33.401 31.700 -0.026 0.000 0.888 129 I N 4.179 124.724 120.570 -0.042 0.000 2.281 129 I HA 0.104 4.283 4.170 0.015 0.000 0.293 129 I C 1.310 177.407 176.117 -0.033 0.000 1.085 129 I CA -0.045 61.224 61.300 -0.050 0.000 1.257 129 I CB -0.274 37.729 38.000 0.006 0.000 1.430 129 I HN 0.315 nan 8.210 nan 0.000 0.489 130 N N 4.375 123.049 118.700 -0.043 0.000 2.349 130 N HA 0.016 4.764 4.740 0.015 0.000 0.180 130 N C 0.546 176.061 175.510 0.007 0.000 1.024 130 N CA 0.648 53.690 53.050 -0.013 0.000 0.869 130 N CB 0.388 38.867 38.487 -0.014 0.000 1.022 130 N HN 0.285 nan 8.380 nan 0.000 0.433 131 V N 4.613 124.540 119.914 0.023 0.000 2.370 131 V HA 0.205 4.334 4.120 0.015 0.000 0.257 131 V C 0.500 176.614 176.094 0.034 0.000 1.064 131 V CA -0.153 62.170 62.300 0.039 0.000 0.975 131 V CB -0.517 31.348 31.823 0.069 0.000 1.067 131 V HN 0.311 nan 8.190 nan 0.000 0.485 132 R N 3.278 123.789 120.500 0.020 0.000 2.795 132 R HA 0.673 5.022 4.340 0.015 0.000 0.268 132 R C -0.028 176.274 176.300 0.005 0.000 1.041 132 R CA -0.477 55.630 56.100 0.011 0.000 0.927 132 R CB 1.970 32.265 30.300 -0.008 0.000 1.235 132 R HN 0.212 nan 8.270 nan 0.000 0.463 133 V N -3.213 116.701 119.914 -0.001 0.000 3.643 133 V HA 0.233 4.361 4.120 0.015 0.000 0.280 133 V C -0.234 175.852 176.094 -0.012 0.000 1.351 133 V CA 0.977 63.274 62.300 -0.005 0.000 1.073 133 V CB -0.985 30.837 31.823 -0.002 0.000 0.863 133 V HN 0.870 nan 8.190 nan 0.000 0.436 134 D N -1.084 119.304 120.400 -0.020 0.000 2.744 134 D HA 0.375 5.024 4.640 0.015 0.000 0.304 134 D C 1.150 177.433 176.300 -0.029 0.000 1.179 134 D CA 0.151 54.136 54.000 -0.024 0.000 1.024 134 D CB 1.096 41.877 40.800 -0.031 0.000 1.453 134 D HN -0.029 nan 8.370 nan 0.000 0.529 135 S N -1.021 114.665 115.700 -0.023 0.000 2.423 135 S HA -0.074 4.405 4.470 0.015 0.000 0.231 135 S C 0.694 175.277 174.600 -0.029 0.000 1.014 135 S CA 0.020 58.212 58.200 -0.013 0.000 0.965 135 S CB -0.536 62.668 63.200 0.007 0.000 0.785 135 S HN 0.416 nan 8.310 nan 0.000 0.495 136 R N 2.119 122.564 120.500 -0.092 0.000 2.449 136 R HA 0.186 4.535 4.340 0.015 0.000 0.296 136 R C 0.840 177.005 176.300 -0.225 0.000 1.047 136 R CA 0.758 56.719 56.100 -0.232 0.000 1.018 136 R CB 0.244 30.231 30.300 -0.522 0.000 0.962 136 R HN 0.523 nan 8.270 nan 0.000 0.428 137 T N -0.701 113.791 114.554 -0.104 0.000 3.174 137 T HA 0.137 4.495 4.350 0.015 0.000 0.269 137 T C -0.216 174.539 174.700 0.092 0.000 1.017 137 T CA -0.520 61.580 62.100 -0.001 0.000 0.899 137 T CB -0.194 68.714 68.868 0.067 0.000 1.077 137 T HN 0.544 nan 8.240 nan 0.000 0.552 138 Y N -0.250 120.103 120.300 0.088 0.000 2.468 138 Y HA 0.781 5.340 4.550 0.015 0.000 0.342 138 Y C -0.271 175.721 175.900 0.154 0.000 1.021 138 Y CA -2.677 55.497 58.100 0.123 0.000 1.079 138 Y CB 0.646 39.164 38.460 0.096 0.000 1.226 138 Y HN -0.042 nan 8.280 nan 0.000 0.460 139 L N 3.961 125.411 121.223 0.378 0.000 2.499 139 L HA 0.345 4.694 4.340 0.015 0.000 0.273 139 L C -0.515 176.517 176.870 0.271 0.000 1.195 139 L CA 0.200 55.228 54.840 0.314 0.000 0.882 139 L CB 0.086 42.362 42.059 0.362 0.000 1.133 139 L HN 0.828 nan 8.230 nan 0.000 0.483 140 R N 4.925 125.524 120.500 0.165 0.000 2.750 140 R HA 0.766 5.115 4.340 0.015 0.000 0.281 140 R C -0.915 175.424 176.300 0.064 0.000 0.972 140 R CA -0.927 55.253 56.100 0.133 0.000 0.912 140 R CB 2.033 32.381 30.300 0.080 0.000 1.187 140 R HN 0.637 nan 8.270 nan 0.000 0.464 141 R N -0.054 120.451 120.500 0.009 0.000 2.680 141 R HA 0.357 4.706 4.340 0.015 0.000 0.269 141 R C -1.239 174.972 176.300 -0.148 0.000 1.026 141 R CA -0.680 55.370 56.100 -0.084 0.000 0.889 141 R CB 2.429 32.645 30.300 -0.140 0.000 1.241 141 R HN 0.502 nan 8.270 nan 0.000 0.463 142 S N 2.508 118.066 115.700 -0.235 0.000 2.486 142 S HA 0.270 4.749 4.470 0.015 0.000 0.144 142 S C -0.641 173.676 174.600 -0.472 0.000 1.542 142 S CA -0.583 57.451 58.200 -0.277 0.000 1.262 142 S CB 0.124 63.211 63.200 -0.188 0.000 1.462 142 S HN 0.435 nan 8.310 nan 0.000 0.381 143 L N 2.544 123.373 121.223 -0.656 0.000 2.628 143 L HA 0.168 4.517 4.340 0.015 0.000 0.274 143 L C 1.621 177.761 176.870 -1.216 0.000 1.209 143 L CA 1.000 55.141 54.840 -1.166 0.000 0.930 143 L CB -0.342 41.011 42.059 -1.177 0.000 1.183 143 L HN 0.852 nan 8.230 nan 0.000 0.492 144 G N 2.801 110.500 108.800 -1.834 0.000 2.168 144 G HA2 -0.284 3.685 3.960 0.015 0.000 0.257 144 G HA3 -0.284 3.685 3.960 0.015 0.000 0.257 144 G C 0.904 175.522 174.900 -0.469 0.000 0.997 144 G CA 0.400 44.830 45.100 -1.117 0.000 0.708 144 G HN 0.925 nan 8.290 nan 0.000 0.520 145 G N -0.156 108.384 108.800 -0.433 0.000 2.425 145 G HA2 0.128 4.097 3.960 0.015 0.000 0.213 145 G HA3 0.128 4.097 3.960 0.015 0.000 0.213 145 G C 1.795 176.603 174.900 -0.152 0.000 1.201 145 G CA 1.681 46.638 45.100 -0.239 0.000 0.799 145 G HN 0.682 nan 8.290 nan 0.000 0.534 146 S N -1.233 114.382 115.700 -0.141 0.000 2.489 146 S HA 0.264 4.743 4.470 0.015 0.000 0.228 146 S C 0.162 174.736 174.600 -0.042 0.000 0.995 146 S CA 0.141 58.296 58.200 -0.076 0.000 0.934 146 S CB 0.322 63.486 63.200 -0.061 0.000 0.771 146 S HN 0.130 nan 8.310 nan 0.000 0.522 147 V N 0.427 120.323 119.914 -0.030 0.000 2.668 147 V HA 0.639 4.768 4.120 0.015 0.000 0.304 147 V C 0.520 176.685 176.094 0.118 0.000 1.071 147 V CA -0.518 61.810 62.300 0.047 0.000 0.894 147 V CB 1.521 33.391 31.823 0.079 0.000 1.008 147 V HN 0.152 nan 8.190 nan 0.000 0.425 148 A N 5.257 128.136 122.820 0.098 0.000 1.865 148 A HA 0.047 4.376 4.320 0.015 0.000 0.217 148 A C 0.829 178.556 177.584 0.239 0.000 1.191 148 A CA 1.370 53.483 52.037 0.126 0.000 0.623 148 A CB -0.121 18.921 19.000 0.071 0.000 0.826 148 A HN 0.761 nan 8.150 nan 0.000 0.444 149 E N -1.297 119.007 120.200 0.174 0.000 2.277 149 E HA 0.612 4.971 4.350 0.015 0.000 0.266 149 E C -1.165 175.390 176.600 -0.075 0.000 0.901 149 E CA -0.632 55.826 56.400 0.096 0.000 0.782 149 E CB 1.538 31.259 29.700 0.034 0.000 1.228 149 E HN 0.324 nan 8.360 nan 0.000 0.424 150 L N 2.155 123.191 121.223 -0.310 0.000 2.421 150 L HA 0.336 4.685 4.340 0.015 0.000 0.263 150 L C -2.077 174.648 176.870 -0.242 0.000 1.122 150 L CA -1.857 52.684 54.840 -0.498 0.000 0.804 150 L CB 0.591 42.213 42.059 -0.729 0.000 1.150 150 L HN 0.148 nan 8.230 nan 0.000 0.457 151 P HA 0.019 nan 4.420 nan 0.000 0.266 151 P C -0.705 176.632 177.300 0.062 0.000 1.193 151 P CA -0.176 62.894 63.100 -0.050 0.000 0.770 151 P CB 0.365 32.052 31.700 -0.022 0.000 0.836 152 T N -0.865 113.725 114.554 0.061 0.000 2.927 152 T HA 0.382 4.741 4.350 0.015 0.000 0.281 152 T C 1.176 175.930 174.700 0.089 0.000 0.998 152 T CA -0.683 61.453 62.100 0.060 0.000 1.019 152 T CB 1.300 70.190 68.868 0.037 0.000 1.061 152 T HN 0.131 nan 8.240 nan 0.000 0.518 153 R N 1.013 121.551 120.500 0.064 0.000 2.091 153 R HA -0.032 4.317 4.340 0.015 0.000 0.238 153 R C 2.489 178.829 176.300 0.067 0.000 1.136 153 R CA 2.071 58.208 56.100 0.062 0.000 0.959 153 R CB -1.299 29.022 30.300 0.035 0.000 0.856 153 R HN 0.849 nan 8.270 nan 0.000 0.437 154 A N 0.481 123.334 122.820 0.055 0.000 1.902 154 A HA -0.194 4.135 4.320 0.015 0.000 0.217 154 A C 1.980 179.604 177.584 0.066 0.000 1.181 154 A CA 1.817 53.885 52.037 0.052 0.000 0.623 154 A CB -0.528 18.496 19.000 0.040 0.000 0.818 154 A HN 0.552 nan 8.150 nan 0.000 0.443 155 E N -0.466 119.777 120.200 0.073 0.000 2.106 155 E HA -0.106 4.253 4.350 0.015 0.000 0.192 155 E C 1.955 178.624 176.600 0.116 0.000 0.984 155 E CA 1.176 57.625 56.400 0.082 0.000 0.806 155 E CB -0.248 29.493 29.700 0.068 0.000 0.750 155 E HN 0.403 nan 8.360 nan 0.000 0.458 156 V N 1.828 121.828 119.914 0.144 0.000 2.358 156 V HA -0.215 3.914 4.120 0.015 0.000 0.246 156 V C 2.198 178.383 176.094 0.153 0.000 1.047 156 V CA 1.575 63.982 62.300 0.177 0.000 1.035 156 V CB -0.372 31.558 31.823 0.178 0.000 0.658 156 V HN 0.205 nan 8.190 nan 0.000 0.452 157 E N 0.719 120.987 120.200 0.113 0.000 2.077 157 E HA -0.183 4.176 4.350 0.015 0.000 0.193 157 E C 2.526 179.194 176.600 0.113 0.000 0.989 157 E CA 1.705 58.165 56.400 0.099 0.000 0.800 157 E CB -0.448 29.291 29.700 0.065 0.000 0.746 157 E HN 0.757 nan 8.360 nan 0.000 0.452 158 S N 0.428 116.189 115.700 0.101 0.000 2.399 158 S HA -0.104 4.375 4.470 0.015 0.000 0.231 158 S C 2.227 176.897 174.600 0.116 0.000 1.022 158 S CA 1.260 59.514 58.200 0.090 0.000 0.983 158 S CB -0.468 62.773 63.200 0.068 0.000 0.803 158 S HN 0.050 nan 8.310 nan 0.000 0.480 159 V N 1.738 121.750 119.914 0.164 0.000 2.407 159 V HA 0.054 4.182 4.120 0.015 0.000 0.245 159 V C 2.475 178.813 176.094 0.408 0.000 1.041 159 V CA 1.350 63.791 62.300 0.234 0.000 1.040 159 V CB -0.750 31.216 31.823 0.238 0.000 0.671 159 V HN 0.453 nan 8.190 nan 0.000 0.455 160 L N 0.279 121.727 121.223 0.374 0.000 2.353 160 L HA -0.097 4.251 4.340 0.015 0.000 0.220 160 L C 2.499 179.609 176.870 0.401 0.000 1.133 160 L CA 1.116 56.199 54.840 0.404 0.000 0.798 160 L CB -0.549 41.657 42.059 0.245 0.000 0.922 160 L HN 0.366 nan 8.230 nan 0.000 0.445 161 A N -0.090 122.903 122.820 0.289 0.000 2.067 161 A HA 0.064 4.393 4.320 0.015 0.000 0.217 161 A C 1.198 178.932 177.584 0.250 0.000 1.156 161 A CA 0.074 52.267 52.037 0.260 0.000 0.683 161 A CB -0.396 18.687 19.000 0.138 0.000 0.808 161 A HN 0.277 nan 8.150 nan 0.000 0.455 162 I N 0.989 121.679 120.570 0.199 0.000 2.662 162 I HA -0.025 4.154 4.170 0.015 0.000 0.285 162 I C 1.207 177.297 176.117 -0.045 0.000 1.161 162 I CA -0.243 61.117 61.300 0.101 0.000 1.415 162 I CB 0.910 38.977 38.000 0.113 0.000 1.385 162 I HN 0.092 nan 8.210 nan 0.000 0.552 163 S N 4.671 120.277 115.700 -0.157 0.000 2.414 163 S HA 0.034 4.513 4.470 0.015 0.000 0.227 163 S C 1.034 175.679 174.600 0.074 0.000 1.022 163 S CA 0.442 58.438 58.200 -0.340 0.000 0.958 163 S CB 0.111 63.270 63.200 -0.069 0.000 0.797 163 S HN 0.793 nan 8.310 nan 0.000 0.493 164 A N 0.598 123.518 122.820 0.167 0.000 2.409 164 A HA 0.397 4.725 4.320 0.015 0.000 0.267 164 A C 0.579 178.356 177.584 0.323 0.000 1.127 164 A CA -0.381 51.806 52.037 0.249 0.000 0.795 164 A CB -0.115 18.973 19.000 0.146 0.000 1.061 164 A HN 0.491 nan 8.150 nan 0.000 0.502 165 Y N 2.038 122.502 120.300 0.274 0.000 2.114 165 Y HA -0.090 4.469 4.550 0.015 0.000 0.284 165 Y C 0.662 176.555 175.900 -0.012 0.000 1.143 165 Y CA 2.469 60.578 58.100 0.014 0.000 1.135 165 Y CB 0.314 38.801 38.460 0.045 0.000 0.980 165 Y HN 0.695 nan 8.280 nan 0.000 0.499 166 D N -1.384 119.063 120.400 0.078 0.000 2.643 166 D HA 0.469 5.118 4.640 0.015 0.000 0.283 166 D C -1.824 174.574 176.300 0.164 0.000 1.242 166 D CA -0.447 53.579 54.000 0.042 0.000 0.863 166 D CB 1.530 42.402 40.800 0.119 0.000 1.382 166 D HN 0.111 nan 8.370 nan 0.000 0.444 167 L N 0.778 121.987 121.223 -0.023 0.000 2.465 167 L HA 0.448 4.797 4.340 0.015 0.000 0.257 167 L C -2.438 173.919 176.870 -0.855 0.000 0.988 167 L CA -1.932 52.738 54.840 -0.283 0.000 0.827 167 L CB 2.722 44.701 42.059 -0.133 0.000 1.397 167 L HN 0.173 nan 8.230 nan 0.000 0.410 168 P HA 0.043 nan 4.420 nan 0.000 0.267 168 P C -2.185 174.846 177.300 -0.450 0.000 1.200 168 P CA -0.735 61.808 63.100 -0.929 0.000 0.772 168 P CB -0.016 31.420 31.700 -0.440 0.000 0.855 169 P HA 0.017 nan 4.420 nan 0.000 0.255 169 P C -0.651 176.592 177.300 -0.096 0.000 1.357 169 P CA -0.221 62.759 63.100 -0.200 0.000 0.839 169 P CB -0.509 31.131 31.700 -0.101 0.000 1.356 170 Y N 0.010 120.287 120.300 -0.040 0.000 3.001 170 Y HA -0.295 4.264 4.550 0.016 0.000 0.199 170 Y C 0.793 176.654 175.900 -0.065 0.000 1.320 170 Y CA 0.501 58.572 58.100 -0.047 0.000 0.974 170 Y CB -2.483 35.965 38.460 -0.021 0.000 1.291 170 Y HN 0.406 nan 8.280 nan 0.000 0.465 171 N N -2.392 116.306 118.700 -0.004 0.000 3.439 171 N HA 0.342 5.091 4.740 0.015 0.000 0.313 171 N C 0.670 176.089 175.510 -0.152 0.000 1.598 171 N CA -0.418 52.584 53.050 -0.080 0.000 0.830 171 N CB -0.012 38.412 38.487 -0.105 0.000 1.849 171 N HN -0.052 nan 8.380 nan 0.000 0.598 172 S N -2.053 113.469 115.700 -0.297 0.000 2.500 172 S HA 0.004 4.482 4.470 0.015 0.000 0.239 172 S C 1.346 175.836 174.600 -0.183 0.000 0.989 172 S CA 0.816 58.783 58.200 -0.387 0.000 0.951 172 S CB -0.794 61.846 63.200 -0.934 0.000 0.759 172 S HN 0.828 nan 8.310 nan 0.000 0.523 173 A N 0.742 123.465 122.820 -0.161 0.000 2.267 173 A HA 0.496 4.825 4.320 0.015 0.000 0.213 173 A C 1.111 178.636 177.584 -0.099 0.000 1.192 173 A CA -0.248 51.720 52.037 -0.115 0.000 0.851 173 A CB -0.177 18.757 19.000 -0.110 0.000 0.881 173 A HN 0.429 nan 8.150 nan 0.000 0.494 174 S N 1.055 116.691 115.700 -0.106 0.000 2.579 174 S HA 0.260 4.739 4.470 0.015 0.000 0.275 174 S C 0.241 174.804 174.600 -0.061 0.000 1.345 174 S CA -0.242 57.898 58.200 -0.100 0.000 1.031 174 S CB 0.643 63.777 63.200 -0.109 0.000 0.892 174 S HN 0.503 nan 8.310 nan 0.000 0.529 175 E N 0.063 120.256 120.200 -0.011 0.000 2.284 175 E HA 0.716 5.075 4.350 0.015 0.000 0.255 175 E C 0.540 177.209 176.600 0.115 0.000 1.052 175 E CA -0.043 56.433 56.400 0.126 0.000 0.904 175 E CB 1.310 31.066 29.700 0.094 0.000 1.217 175 E HN 0.907 nan 8.360 nan 0.000 0.438 176 G N -0.095 108.808 108.800 0.172 0.000 2.555 176 G HA2 -0.252 3.717 3.960 0.015 0.000 0.686 176 G HA3 -0.252 3.717 3.960 0.015 0.000 0.686 176 G C 0.071 175.045 174.900 0.123 0.000 1.275 176 G CA -0.231 44.923 45.100 0.091 0.000 0.871 176 G HN 0.395 nan 8.290 nan 0.000 0.603 177 F N 1.208 121.061 119.950 -0.162 0.000 2.046 177 F HA -0.057 4.478 4.527 0.013 0.000 0.297 177 F C 2.785 178.375 175.800 -0.350 0.000 1.123 177 F CA 2.687 60.513 58.000 -0.291 0.000 1.199 177 F CB -0.177 38.433 39.000 -0.649 0.000 0.972 177 F HN 0.591 nan 8.300 nan 0.000 0.474 178 R N 0.806 120.829 120.500 -0.795 0.000 2.112 178 R HA -0.283 4.066 4.340 0.015 0.000 0.242 178 R C 2.045 178.023 176.300 -0.537 0.000 1.137 178 R CA 2.234 57.824 56.100 -0.850 0.000 0.944 178 R CB -1.458 28.348 30.300 -0.823 0.000 0.857 178 R HN 0.377 nan 8.270 nan 0.000 0.435 179 N N -0.331 118.172 118.700 -0.329 0.000 2.309 179 N HA -0.117 4.631 4.740 0.015 0.000 0.182 179 N C 1.530 176.853 175.510 -0.313 0.000 1.018 179 N CA 1.340 54.241 53.050 -0.249 0.000 0.876 179 N CB -0.123 38.266 38.487 -0.164 0.000 0.972 179 N HN 0.374 nan 8.380 nan 0.000 0.434 180 H N -1.082 117.832 119.070 -0.259 0.000 2.403 180 H HA 0.055 4.620 4.556 0.014 0.000 0.298 180 H C 1.619 176.791 175.328 -0.260 0.000 1.059 180 H CA 0.990 56.921 56.048 -0.195 0.000 1.363 180 H CB -0.079 29.617 29.762 -0.109 0.000 1.410 180 H HN 0.123 nan 8.280 nan 0.000 0.528 181 L N 0.935 121.952 121.223 -0.342 0.000 2.027 181 L HA -0.091 4.257 4.340 0.015 0.000 0.206 181 L C 2.149 178.858 176.870 -0.269 0.000 1.074 181 L CA 1.802 56.429 54.840 -0.355 0.000 0.745 181 L CB -0.586 41.028 42.059 -0.741 0.000 0.898 181 L HN 0.269 nan 8.230 nan 0.000 0.433 182 E N -0.878 119.063 120.200 -0.431 0.000 2.118 182 E HA -0.115 4.244 4.350 0.015 0.000 0.195 182 E C 1.492 177.808 176.600 -0.473 0.000 0.992 182 E CA 1.420 57.432 56.400 -0.646 0.000 0.804 182 E CB -0.206 28.935 29.700 -0.932 0.000 0.741 182 E HN 0.672 nan 8.360 nan 0.000 0.458 183 G N -1.041 107.498 108.800 -0.435 0.000 2.211 183 G HA2 -0.232 3.737 3.960 0.015 0.000 0.201 183 G HA3 -0.232 3.737 3.960 0.015 0.000 0.201 183 G C 0.478 175.124 174.900 -0.422 0.000 0.997 183 G CA 0.116 44.966 45.100 -0.416 0.000 0.652 183 G HN 0.350 nan 8.290 nan 0.000 0.500 184 W N 0.871 122.034 121.300 -0.227 0.000 2.421 184 W HA 0.304 4.973 4.660 0.014 0.000 0.270 184 W C 1.506 177.891 176.519 -0.223 0.000 1.233 184 W CA 0.595 57.817 57.345 -0.204 0.000 1.226 184 W CB 0.160 29.495 29.460 -0.209 0.000 1.121 184 W HN 0.028 nan 8.180 nan 0.000 0.579 185 R N -0.239 120.173 120.500 -0.148 0.000 2.744 185 R HA 0.553 4.902 4.340 0.015 0.000 0.279 185 R C 0.379 176.469 176.300 -0.350 0.000 0.977 185 R CA 0.104 56.048 56.100 -0.260 0.000 0.906 185 R CB 1.270 31.339 30.300 -0.385 0.000 1.197 185 R HN 0.107 nan 8.270 nan 0.000 0.463 186 G N 0.284 109.005 108.800 -0.132 0.000 2.568 186 G HA2 -0.298 3.670 3.960 0.015 0.000 0.222 186 G HA3 -0.298 3.670 3.960 0.015 0.000 0.222 186 G C 0.464 175.374 174.900 0.017 0.000 1.321 186 G CA -0.194 44.931 45.100 0.042 0.000 0.893 186 G HN 0.456 nan 8.290 nan 0.000 0.569 187 V N 1.159 121.107 119.914 0.058 0.000 2.828 187 V HA 0.048 4.177 4.120 0.015 0.000 0.260 187 V C 1.158 177.230 176.094 -0.037 0.000 1.101 187 V CA 2.774 65.083 62.300 0.016 0.000 1.123 187 V CB -1.329 30.517 31.823 0.039 0.000 0.704 187 V HN 2.331 nan 8.190 nan 0.000 0.493 188 N N -0.951 117.709 118.700 -0.066 0.000 2.407 188 N HA -0.162 4.587 4.740 0.015 0.000 0.284 188 N C -0.235 175.170 175.510 -0.174 0.000 1.508 188 N CA 0.967 53.930 53.050 -0.146 0.000 0.779 188 N CB -1.157 37.232 38.487 -0.164 0.000 0.916 188 N HN 0.376 nan 8.380 nan 0.000 0.474 189 L N 2.347 123.465 121.223 -0.175 0.000 2.370 189 L HA 0.074 4.423 4.340 0.015 0.000 0.191 189 L C 2.231 178.872 176.870 -0.382 0.000 1.203 189 L CA 0.169 54.873 54.840 -0.228 0.000 0.825 189 L CB -0.920 41.142 42.059 0.004 0.000 1.048 189 L HN 0.737 nan 8.230 nan 0.000 0.487 190 H N 0.921 119.829 119.070 -0.269 0.000 2.319 190 H HA -0.163 4.402 4.556 0.015 0.000 0.299 190 H C 1.793 177.060 175.328 -0.102 0.000 1.092 190 H CA 2.179 58.143 56.048 -0.139 0.000 1.302 190 H CB 0.074 29.803 29.762 -0.056 0.000 1.373 190 H HN 0.279 nan 8.280 nan 0.000 0.497 191 N N 0.958 119.421 118.700 -0.395 0.000 2.084 191 N HA -0.141 4.608 4.740 0.015 0.000 0.190 191 N C 2.306 177.609 175.510 -0.344 0.000 1.030 191 N CA 1.171 53.943 53.050 -0.463 0.000 0.849 191 N CB -0.574 37.541 38.487 -0.620 0.000 1.012 191 N HN 0.427 nan 8.380 nan 0.000 0.423 192 R N 0.747 121.042 120.500 -0.342 0.000 2.127 192 R HA -0.046 4.303 4.340 0.015 0.000 0.238 192 R C 1.695 177.818 176.300 -0.295 0.000 1.134 192 R CA 0.899 56.836 56.100 -0.272 0.000 0.975 192 R CB -0.144 29.997 30.300 -0.266 0.000 0.865 192 R HN -0.011 nan 8.270 nan 0.000 0.447 193 V N 0.421 120.004 119.914 -0.552 0.000 2.358 193 V HA -0.248 3.881 4.120 0.015 0.000 0.246 193 V C 2.224 178.088 176.094 -0.383 0.000 1.047 193 V CA 1.858 63.733 62.300 -0.708 0.000 1.035 193 V CB -0.711 30.194 31.823 -1.530 0.000 0.658 193 V HN 0.470 nan 8.190 nan 0.000 0.452 194 H N -0.227 118.611 119.070 -0.387 0.000 2.319 194 H HA -0.131 4.433 4.556 0.014 0.000 0.299 194 H C 2.393 177.689 175.328 -0.054 0.000 1.092 194 H CA 2.110 58.066 56.048 -0.153 0.000 1.302 194 H CB -0.208 29.470 29.762 -0.142 0.000 1.373 194 H HN 0.313 nan 8.280 nan 0.000 0.497 195 V N -0.063 119.877 119.914 0.044 0.000 2.343 195 V HA -0.255 3.874 4.120 0.015 0.000 0.247 195 V C 2.274 178.402 176.094 0.056 0.000 1.051 195 V CA 1.752 64.067 62.300 0.026 0.000 1.036 195 V CB -0.729 31.082 31.823 -0.020 0.000 0.654 195 V HN 0.468 nan 8.190 nan 0.000 0.451 196 W N 0.546 121.775 121.300 -0.118 0.000 2.358 196 W HA -0.193 4.475 4.660 0.014 0.000 0.303 196 W C 2.306 178.784 176.519 -0.068 0.000 1.208 196 W CA 2.131 59.420 57.345 -0.094 0.000 1.274 196 W CB -0.219 29.177 29.460 -0.107 0.000 1.138 196 W HN 0.048 nan 8.180 nan 0.000 0.515 197 V N 0.967 121.013 119.914 0.220 0.000 2.358 197 V HA 0.007 4.135 4.120 0.015 0.000 0.246 197 V C 1.679 177.701 176.094 -0.121 0.000 1.047 197 V CA 1.702 64.028 62.300 0.043 0.000 1.035 197 V CB -1.677 30.282 31.823 0.227 0.000 0.658 197 V HN 0.538 nan 8.190 nan 0.000 0.452 198 G N -1.213 107.567 108.800 -0.034 0.000 2.642 198 G HA2 0.278 4.247 3.960 0.015 0.000 0.231 198 G HA3 0.278 4.247 3.960 0.015 0.000 0.231 198 G C 0.565 175.465 174.900 0.001 0.000 1.338 198 G CA -0.366 44.706 45.100 -0.047 0.000 0.883 198 G HN 1.731 nan 8.290 nan 0.000 0.570 199 G N -1.681 107.115 108.800 -0.007 0.000 2.574 199 G HA2 -0.111 3.857 3.960 0.015 0.000 0.282 199 G HA3 -0.111 3.857 3.960 0.015 0.000 0.282 199 G C 0.948 175.880 174.900 0.053 0.000 1.257 199 G CA 1.532 46.645 45.100 0.022 0.000 0.956 199 G HN 1.753 nan 8.290 nan 0.000 0.560 200 Q N -0.948 118.899 119.800 0.078 0.000 2.226 200 Q HA 0.150 4.498 4.340 0.015 0.000 0.204 200 Q C 2.833 178.924 176.000 0.152 0.000 0.975 200 Q CA 1.781 57.645 55.803 0.102 0.000 0.866 200 Q CB -0.137 28.673 28.738 0.121 0.000 0.915 200 Q HN 0.480 nan 8.270 nan 0.000 0.440 201 M N -0.622 119.088 119.600 0.185 0.000 2.279 201 M HA -0.046 4.443 4.480 0.015 0.000 0.264 201 M C 1.495 177.991 176.300 0.326 0.000 1.062 201 M CA 1.179 56.654 55.300 0.291 0.000 1.099 201 M CB -0.698 32.056 32.600 0.257 0.000 1.394 201 M HN 0.252 nan 8.290 nan 0.000 0.426 202 A N -0.534 122.392 122.820 0.178 0.000 2.251 202 A HA 0.104 4.433 4.320 0.015 0.000 0.209 202 A C 1.201 178.829 177.584 0.073 0.000 1.187 202 A CA 0.734 52.841 52.037 0.116 0.000 0.823 202 A CB -0.542 18.493 19.000 0.058 0.000 0.846 202 A HN 0.503 nan 8.150 nan 0.000 0.486 203 T N -5.515 109.097 114.554 0.096 0.000 2.922 203 T HA 0.522 4.881 4.350 0.015 0.000 0.281 203 T C 1.356 176.116 174.700 0.101 0.000 1.005 203 T CA 0.171 62.314 62.100 0.071 0.000 0.982 203 T CB 1.205 70.108 68.868 0.059 0.000 1.158 203 T HN 0.231 nan 8.240 nan 0.000 0.566 204 G N -0.245 108.602 108.800 0.079 0.000 2.448 204 G HA2 -0.029 3.939 3.960 0.015 0.000 0.219 204 G HA3 -0.029 3.939 3.960 0.015 0.000 0.219 204 G C 1.060 176.087 174.900 0.210 0.000 1.127 204 G CA 0.928 46.094 45.100 0.110 0.000 0.766 204 G HN 1.277 nan 8.290 nan 0.000 0.552 205 V N 0.164 120.163 119.914 0.141 0.000 3.140 205 V HA 0.272 4.401 4.120 0.015 0.000 0.379 205 V C 1.874 178.019 176.094 0.086 0.000 1.296 205 V CA 0.405 62.779 62.300 0.124 0.000 1.351 205 V CB -0.428 31.448 31.823 0.088 0.000 1.311 205 V HN 0.284 nan 8.190 nan 0.000 0.508 206 S N 1.232 116.994 115.700 0.104 0.000 2.400 206 S HA -0.072 4.407 4.470 0.015 0.000 0.232 206 S C -0.373 174.184 174.600 -0.072 0.000 1.025 206 S CA 1.464 59.753 58.200 0.148 0.000 0.993 206 S CB -1.794 61.666 63.200 0.434 0.000 0.808 206 S HN 0.624 nan 8.310 nan 0.000 0.478 207 P HA 0.024 nan 4.420 nan 0.000 0.236 207 P C 0.853 178.145 177.300 -0.013 0.000 1.172 207 P CA 0.612 63.187 63.100 -0.874 0.000 0.759 207 P CB -0.295 30.748 31.700 -1.094 0.000 0.843 208 N N -0.486 118.306 118.700 0.153 0.000 2.289 208 N HA -0.106 4.643 4.740 0.015 0.000 0.184 208 N C 0.447 176.275 175.510 0.531 0.000 1.016 208 N CA 1.142 54.416 53.050 0.374 0.000 0.872 208 N CB -0.415 38.217 38.487 0.240 0.000 0.973 208 N HN 0.186 nan 8.380 nan 0.000 0.433 209 D N -0.029 120.569 120.400 0.330 0.000 2.274 209 D HA 0.169 4.818 4.640 0.015 0.000 0.239 209 D C -1.806 174.606 176.300 0.187 0.000 1.104 209 D CA -2.195 51.943 54.000 0.229 0.000 0.840 209 D CB 1.808 42.729 40.800 0.201 0.000 1.100 209 D HN -0.054 nan 8.370 nan 0.000 0.477 210 P HA -0.150 nan 4.420 nan 0.000 0.218 210 P C 1.508 178.944 177.300 0.227 0.000 1.146 210 P CA 0.346 63.520 63.100 0.122 0.000 0.813 210 P CB 0.376 31.745 31.700 -0.552 0.000 0.778 211 V N -1.072 118.880 119.914 0.063 0.000 2.720 211 V HA -0.223 3.905 4.120 0.015 0.000 0.256 211 V C 1.947 178.184 176.094 0.239 0.000 1.082 211 V CA 1.292 63.628 62.300 0.061 0.000 1.101 211 V CB -1.320 30.505 31.823 0.002 0.000 0.693 211 V HN -0.010 nan 8.190 nan 0.000 0.479 212 F N 0.164 120.133 119.950 0.033 0.000 2.120 212 F HA -0.226 4.308 4.527 0.011 0.000 0.300 212 F C 1.704 177.501 175.800 -0.004 0.000 1.095 212 F CA 2.261 60.233 58.000 -0.046 0.000 1.249 212 F CB -0.445 38.327 39.000 -0.380 0.000 0.995 212 F HN 0.327 nan 8.300 nan 0.000 0.480 213 W N -0.141 121.415 121.300 0.426 0.000 2.388 213 W HA -0.083 4.592 4.660 0.025 0.000 0.294 213 W C 2.024 178.696 176.519 0.255 0.000 1.212 213 W CA 0.268 57.792 57.345 0.299 0.000 1.271 213 W CB -0.833 28.803 29.460 0.294 0.000 1.126 213 W HN 0.003 nan 8.180 nan 0.000 0.535 214 L N -0.435 121.054 121.223 0.443 0.000 2.056 214 L HA -0.202 4.147 4.340 0.015 0.000 0.207 214 L C 2.472 179.623 176.870 0.469 0.000 1.078 214 L CA 1.985 57.047 54.840 0.370 0.000 0.749 214 L CB -1.663 40.515 42.059 0.198 0.000 0.901 214 L HN 0.088 nan 8.230 nan 0.000 0.433 215 H N -1.014 118.272 119.070 0.360 0.000 2.293 215 H HA -0.171 4.394 4.556 0.016 0.000 0.300 215 H C 2.259 177.692 175.328 0.175 0.000 1.082 215 H CA 2.014 58.268 56.048 0.343 0.000 1.308 215 H CB -0.218 29.619 29.762 0.124 0.000 1.375 215 H HN 0.346 nan 8.280 nan 0.000 0.495 216 H N -0.437 118.549 119.070 -0.140 0.000 2.491 216 H HA 0.041 4.605 4.556 0.014 0.000 0.290 216 H C 2.133 177.502 175.328 0.068 0.000 1.050 216 H CA 0.995 56.929 56.048 -0.189 0.000 1.309 216 H CB -0.208 29.385 29.762 -0.281 0.000 1.392 216 H HN 0.556 nan 8.280 nan 0.000 0.554 217 A N 0.349 123.346 122.820 0.293 0.000 1.969 217 A HA -0.201 4.128 4.320 0.015 0.000 0.218 217 A C 2.160 179.912 177.584 0.280 0.000 1.169 217 A CA 1.105 53.340 52.037 0.329 0.000 0.635 217 A CB -0.682 18.552 19.000 0.391 0.000 0.810 217 A HN 0.416 nan 8.150 nan 0.000 0.445 218 Y N 0.275 120.635 120.300 0.101 0.000 2.243 218 Y HA -0.059 4.499 4.550 0.013 0.000 0.293 218 Y C 2.320 178.141 175.900 -0.133 0.000 1.124 218 Y CA 1.304 59.324 58.100 -0.133 0.000 1.159 218 Y CB -0.322 37.995 38.460 -0.238 0.000 1.008 218 Y HN 0.050 nan 8.280 nan 0.000 0.527 219 V N 0.572 120.430 119.914 -0.093 0.000 2.332 219 V HA -0.313 3.816 4.120 0.015 0.000 0.248 219 V C 2.040 178.113 176.094 -0.035 0.000 1.055 219 V CA 2.363 64.602 62.300 -0.102 0.000 1.038 219 V CB -0.734 31.004 31.823 -0.140 0.000 0.651 219 V HN 0.415 nan 8.190 nan 0.000 0.450 220 D N -0.197 120.247 120.400 0.073 0.000 2.144 220 D HA -0.215 4.434 4.640 0.015 0.000 0.199 220 D C 2.254 178.642 176.300 0.147 0.000 0.984 220 D CA 1.326 55.482 54.000 0.260 0.000 0.834 220 D CB -0.155 40.857 40.800 0.354 0.000 0.955 220 D HN 0.327 nan 8.370 nan 0.000 0.465 221 K N -0.093 120.202 120.400 -0.175 0.000 2.097 221 K HA -0.080 4.249 4.320 0.015 0.000 0.205 221 K C 2.173 178.464 176.600 -0.514 0.000 1.050 221 K CA 0.625 56.475 56.287 -0.728 0.000 0.938 221 K CB -0.101 31.678 32.500 -1.201 0.000 0.718 221 K HN 0.251 nan 8.250 nan 0.000 0.442 222 L N -0.133 120.841 121.223 -0.415 0.000 2.131 222 L HA -0.184 4.165 4.340 0.015 0.000 0.210 222 L C 2.331 179.356 176.870 0.259 0.000 1.092 222 L CA 0.848 55.578 54.840 -0.183 0.000 0.759 222 L CB -0.458 41.467 42.059 -0.223 0.000 0.903 222 L HN 0.427 nan 8.230 nan 0.000 0.435 223 W N 1.045 122.429 121.300 0.139 0.000 2.388 223 W HA -0.140 4.530 4.660 0.016 0.000 0.294 223 W C 2.421 179.109 176.519 0.282 0.000 1.212 223 W CA 1.197 58.755 57.345 0.355 0.000 1.271 223 W CB -0.391 29.254 29.460 0.309 0.000 1.126 223 W HN 0.091 nan 8.180 nan 0.000 0.535 224 A N 0.224 123.084 122.820 0.066 0.000 1.930 224 A HA -0.191 4.138 4.320 0.015 0.000 0.217 224 A C 1.905 179.471 177.584 -0.030 0.000 1.175 224 A CA 1.794 53.758 52.037 -0.121 0.000 0.627 224 A CB -0.725 18.059 19.000 -0.359 0.000 0.815 224 A HN 0.440 nan 8.150 nan 0.000 0.443 225 E N -1.731 118.439 120.200 -0.051 0.000 2.106 225 E HA -0.207 4.152 4.350 0.015 0.000 0.192 225 E C 1.723 178.341 176.600 0.030 0.000 0.984 225 E CA 1.090 57.462 56.400 -0.047 0.000 0.806 225 E CB -0.218 29.426 29.700 -0.094 0.000 0.750 225 E HN 0.874 nan 8.360 nan 0.000 0.458 226 W N 2.059 123.316 121.300 -0.072 0.000 2.358 226 W HA -0.200 4.467 4.660 0.012 0.000 0.303 226 W C 1.924 178.433 176.519 -0.016 0.000 1.208 226 W CA 1.477 58.736 57.345 -0.143 0.000 1.274 226 W CB 0.057 29.143 29.460 -0.623 0.000 1.138 226 W HN -0.009 nan 8.180 nan 0.000 0.515 227 Q N -0.082 119.833 119.800 0.192 0.000 2.170 227 Q HA -0.194 4.155 4.340 0.015 0.000 0.203 227 Q C 2.257 178.137 176.000 -0.200 0.000 0.976 227 Q CA 1.297 57.076 55.803 -0.040 0.000 0.858 227 Q CB -0.311 28.495 28.738 0.114 0.000 0.907 227 Q HN 0.211 nan 8.270 nan 0.000 0.433 228 R N 0.462 120.876 120.500 -0.143 0.000 2.092 228 R HA -0.010 4.339 4.340 0.015 0.000 0.231 228 R C 2.035 178.174 176.300 -0.267 0.000 1.119 228 R CA 0.907 56.914 56.100 -0.156 0.000 0.970 228 R CB -0.225 30.016 30.300 -0.099 0.000 0.864 228 R HN 0.246 nan 8.270 nan 0.000 0.440 229 R N 0.158 120.421 120.500 -0.395 0.000 2.148 229 R HA -0.004 4.345 4.340 0.015 0.000 0.223 229 R C 0.244 175.970 176.300 -0.958 0.000 1.088 229 R CA 0.817 56.533 56.100 -0.639 0.000 0.985 229 R CB 0.047 29.912 30.300 -0.725 0.000 0.880 229 R HN 0.413 nan 8.270 nan 0.000 0.451 230 H N -0.401 118.313 119.070 -0.593 0.000 2.448 230 H HA 0.221 4.786 4.556 0.014 0.000 0.237 230 H C -2.025 173.029 175.328 -0.457 0.000 1.391 230 H CA -1.872 53.827 56.048 -0.581 0.000 1.477 230 H CB 1.521 30.747 29.762 -0.894 0.000 1.520 230 H HN -0.048 nan 8.280 nan 0.000 0.502 231 P HA -0.129 nan 4.420 nan 0.000 0.223 231 P C 1.323 178.586 177.300 -0.061 0.000 1.151 231 P CA 1.013 64.040 63.100 -0.122 0.000 0.787 231 P CB 0.361 32.000 31.700 -0.101 0.000 0.788 232 D N -1.614 118.757 120.400 -0.049 0.000 2.347 232 D HA 0.002 4.651 4.640 0.015 0.000 0.213 232 D C 0.110 176.433 176.300 0.039 0.000 0.985 232 D CA 0.435 54.435 54.000 -0.000 0.000 0.879 232 D CB -0.334 40.469 40.800 0.005 0.000 0.919 232 D HN 0.033 nan 8.370 nan 0.000 0.526 233 S N -0.233 115.481 115.700 0.024 0.000 2.525 233 S HA 0.717 5.196 4.470 0.015 0.000 0.290 233 S C -0.153 174.604 174.600 0.260 0.000 1.152 233 S CA -0.603 57.684 58.200 0.145 0.000 1.072 233 S CB 1.938 65.219 63.200 0.134 0.000 1.027 233 S HN 0.507 nan 8.310 nan 0.000 0.500 234 A N 1.593 124.618 122.820 0.342 0.000 2.564 234 A HA 0.696 5.025 4.320 0.015 0.000 0.288 234 A C -1.358 176.371 177.584 0.242 0.000 1.164 234 A CA -0.804 51.427 52.037 0.323 0.000 0.712 234 A CB 0.354 19.476 19.000 0.203 0.000 1.303 234 A HN 0.754 nan 8.150 nan 0.000 0.418 235 Y N 0.789 121.047 120.300 -0.071 0.000 2.712 235 Y HA 0.320 4.880 4.550 0.017 0.000 0.333 235 Y C 0.225 176.063 175.900 -0.103 0.000 1.225 235 Y CA 1.553 59.409 58.100 -0.406 0.000 1.499 235 Y CB 0.421 38.712 38.460 -0.281 0.000 1.288 235 Y HN 0.867 nan 8.280 nan 0.000 0.575 236 V N 5.015 124.642 119.914 -0.478 0.000 3.049 236 V HA 0.683 4.812 4.120 0.015 0.000 0.309 236 V C -2.839 172.930 176.094 -0.543 0.000 1.148 236 V CA -2.608 59.579 62.300 -0.188 0.000 0.990 236 V CB 1.786 33.673 31.823 0.106 0.000 1.039 236 V HN 0.673 nan 8.190 nan 0.000 0.430 237 P HA 0.265 nan 4.420 nan 0.000 0.274 237 P C 0.095 177.417 177.300 0.037 0.000 1.246 237 P CA 0.194 63.174 63.100 -0.199 0.000 0.795 237 P CB 0.865 32.372 31.700 -0.320 0.000 1.006 238 T N -2.696 111.902 114.554 0.074 0.000 3.316 238 T HA 0.596 4.955 4.350 0.015 0.000 0.253 238 T C 0.274 175.020 174.700 0.077 0.000 0.995 238 T CA -0.358 61.804 62.100 0.103 0.000 1.031 238 T CB -1.246 67.685 68.868 0.104 0.000 1.125 238 T HN 0.828 nan 8.240 nan 0.000 0.539 239 G N -0.485 108.354 108.800 0.066 0.000 3.101 239 G HA2 0.457 4.426 3.960 0.015 0.000 0.672 239 G HA3 0.457 4.426 3.960 0.015 0.000 0.672 239 G C 0.386 175.317 174.900 0.052 0.000 1.331 239 G CA -0.278 44.856 45.100 0.057 0.000 0.925 239 G HN 1.574 nan 8.290 nan 0.000 0.596 240 G N 0.421 109.250 108.800 0.048 0.000 2.314 240 G HA2 0.142 4.111 3.960 0.015 0.000 0.292 240 G HA3 0.142 4.111 3.960 0.015 0.000 0.292 240 G C 0.273 175.203 174.900 0.050 0.000 1.059 240 G CA 1.046 46.173 45.100 0.046 0.000 0.982 240 G HN 1.790 nan 8.290 nan 0.000 0.505 241 T N 2.407 116.988 114.554 0.045 0.000 2.809 241 T HA 0.555 4.913 4.350 0.015 0.000 0.296 241 T C -1.949 172.779 174.700 0.047 0.000 1.015 241 T CA -0.956 61.175 62.100 0.051 0.000 0.954 241 T CB 2.644 71.527 68.868 0.024 0.000 0.950 241 T HN 0.252 nan 8.240 nan 0.000 0.450 242 P HA 0.183 nan 4.420 nan 0.000 0.268 242 P C 0.013 177.338 177.300 0.042 0.000 1.205 242 P CA 0.224 63.348 63.100 0.041 0.000 0.771 242 P CB 0.514 32.235 31.700 0.035 0.000 0.858 243 D N -1.513 118.908 120.400 0.035 0.000 2.880 243 D HA -0.138 4.511 4.640 0.015 0.000 0.198 243 D C 0.027 176.353 176.300 0.044 0.000 1.059 243 D CA 1.029 55.048 54.000 0.032 0.000 1.019 243 D CB -1.442 39.371 40.800 0.022 0.000 1.112 243 D HN 0.197 nan 8.370 nan 0.000 0.424 244 V N 0.854 120.797 119.914 0.048 0.000 2.628 244 V HA 0.430 4.558 4.120 0.015 0.000 0.306 244 V C 0.494 176.625 176.094 0.061 0.000 1.045 244 V CA -0.911 61.416 62.300 0.045 0.000 0.905 244 V CB 2.443 34.266 31.823 -0.001 0.000 0.997 244 V HN -0.089 nan 8.190 nan 0.000 0.436 245 V N 4.463 124.441 119.914 0.107 0.000 2.405 245 V HA 0.158 4.287 4.120 0.015 0.000 0.264 245 V C 0.403 176.605 176.094 0.180 0.000 1.048 245 V CA -0.262 62.125 62.300 0.145 0.000 0.966 245 V CB 0.263 32.203 31.823 0.194 0.000 1.015 245 V HN 0.818 nan 8.190 nan 0.000 0.477 246 D N 2.875 123.352 120.400 0.129 0.000 2.358 246 D HA 0.078 4.727 4.640 0.015 0.000 0.244 246 D C 1.174 177.575 176.300 0.168 0.000 1.163 246 D CA -0.460 53.632 54.000 0.154 0.000 0.945 246 D CB 1.806 42.656 40.800 0.084 0.000 1.152 246 D HN 0.396 nan 8.370 nan 0.000 0.451 247 L N 2.419 123.773 121.223 0.219 0.000 2.010 247 L HA -0.264 4.084 4.340 0.015 0.000 0.219 247 L C 1.209 178.046 176.870 -0.054 0.000 1.077 247 L CA 1.945 56.796 54.840 0.019 0.000 0.773 247 L CB -0.410 41.730 42.059 0.135 0.000 0.892 247 L HN 0.332 nan 8.230 nan 0.000 0.436 248 N N -0.101 118.606 118.700 0.013 0.000 2.268 248 N HA 0.088 4.837 4.740 0.015 0.000 0.204 248 N C -0.338 175.186 175.510 0.023 0.000 1.124 248 N CA 0.111 53.167 53.050 0.009 0.000 0.838 248 N CB 0.080 38.580 38.487 0.022 0.000 0.994 248 N HN 0.617 nan 8.380 nan 0.000 0.489 249 E N 0.333 120.553 120.200 0.035 0.000 2.283 249 E HA 0.189 4.548 4.350 0.015 0.000 0.271 249 E C 0.247 176.886 176.600 0.066 0.000 1.031 249 E CA -0.424 56.009 56.400 0.055 0.000 0.868 249 E CB 1.091 30.834 29.700 0.071 0.000 1.094 249 E HN 0.114 nan 8.360 nan 0.000 0.401 250 T N -0.657 113.948 114.554 0.085 0.000 2.909 250 T HA 0.445 4.804 4.350 0.015 0.000 0.289 250 T C 0.174 174.977 174.700 0.171 0.000 1.005 250 T CA -0.656 61.513 62.100 0.116 0.000 1.084 250 T CB 0.696 69.632 68.868 0.113 0.000 0.975 250 T HN 0.290 nan 8.240 nan 0.000 0.509 251 M N 2.184 121.931 119.600 0.245 0.000 2.363 251 M HA 0.371 4.860 4.480 0.015 0.000 0.343 251 M C 0.254 176.789 176.300 0.392 0.000 1.165 251 M CA -0.731 54.785 55.300 0.360 0.000 1.046 251 M CB 1.694 34.592 32.600 0.496 0.000 1.648 251 M HN 0.619 nan 8.290 nan 0.000 0.452 252 K N 3.156 123.749 120.400 0.322 0.000 2.154 252 K HA 0.271 4.600 4.320 0.015 0.000 0.264 252 K C -1.731 174.828 176.600 -0.068 0.000 1.008 252 K CA -1.539 54.885 56.287 0.228 0.000 0.937 252 K CB 0.751 33.460 32.500 0.348 0.000 1.002 252 K HN 0.338 nan 8.250 nan 0.000 0.469 253 P HA -0.095 nan 4.420 nan 0.000 0.235 253 P C 0.599 177.744 177.300 -0.258 0.000 1.177 253 P CA 0.856 63.804 63.100 -0.254 0.000 0.785 253 P CB 0.137 31.685 31.700 -0.254 0.000 0.885 254 W N 1.247 122.585 121.300 0.064 0.000 2.335 254 W HA -0.123 4.552 4.660 0.024 0.000 0.311 254 W C 1.082 177.630 176.519 0.048 0.000 1.213 254 W CA 0.757 58.121 57.345 0.031 0.000 1.274 254 W CB -2.080 27.371 29.460 -0.016 0.000 1.148 254 W HN 0.146 nan 8.180 nan 0.000 0.498 255 N N -1.394 117.493 118.700 0.312 0.000 2.927 255 N HA -0.198 4.551 4.740 0.015 0.000 0.215 255 N C 0.875 176.489 175.510 0.173 0.000 0.868 255 N CA 2.648 55.819 53.050 0.202 0.000 1.075 255 N CB -1.944 36.624 38.487 0.134 0.000 0.989 255 N HN 0.362 nan 8.380 nan 0.000 0.609 256 T N -2.305 112.362 114.554 0.189 0.000 3.163 256 T HA 0.524 4.882 4.350 0.015 0.000 0.252 256 T C 0.398 175.150 174.700 0.088 0.000 1.056 256 T CA 0.106 62.279 62.100 0.121 0.000 0.947 256 T CB 0.616 69.548 68.868 0.106 0.000 1.016 256 T HN 0.152 nan 8.240 nan 0.000 0.554 257 V N 0.976 120.951 119.914 0.102 0.000 2.925 257 V HA 0.728 4.857 4.120 0.015 0.000 0.311 257 V C -1.591 174.531 176.094 0.046 0.000 1.104 257 V CA -1.278 61.037 62.300 0.026 0.000 0.954 257 V CB 2.360 34.121 31.823 -0.103 0.000 1.022 257 V HN 0.518 nan 8.190 nan 0.000 0.427 258 R N 4.575 125.079 120.500 0.007 0.000 2.892 258 R HA 0.560 4.909 4.340 0.015 0.000 0.265 258 R C -2.242 174.018 176.300 -0.066 0.000 1.025 258 R CA -1.864 54.234 56.100 -0.005 0.000 0.982 258 R CB 0.983 31.278 30.300 -0.009 0.000 1.185 258 R HN 0.355 nan 8.270 nan 0.000 0.484 259 P HA -0.224 nan 4.420 nan 0.000 0.217 259 P C 0.878 178.043 177.300 -0.226 0.000 1.148 259 P CA 1.659 64.583 63.100 -0.293 0.000 0.828 259 P CB 0.080 31.258 31.700 -0.869 0.000 0.783 260 A N -0.214 122.494 122.820 -0.187 0.000 2.019 260 A HA -0.199 4.130 4.320 0.015 0.000 0.219 260 A C 1.844 179.406 177.584 -0.037 0.000 1.164 260 A CA 1.763 53.744 52.037 -0.093 0.000 0.644 260 A CB -1.118 17.847 19.000 -0.058 0.000 0.805 260 A HN 0.136 nan 8.150 nan 0.000 0.449 261 D N -0.814 119.572 120.400 -0.023 0.000 2.347 261 D HA 0.081 4.730 4.640 0.015 0.000 0.213 261 D C 1.062 177.414 176.300 0.087 0.000 0.985 261 D CA 0.660 54.673 54.000 0.022 0.000 0.879 261 D CB 0.208 41.021 40.800 0.022 0.000 0.919 261 D HN 0.451 nan 8.370 nan 0.000 0.526 262 L N 0.193 121.450 121.223 0.057 0.000 2.906 262 L HA 0.193 4.542 4.340 0.015 0.000 0.255 262 L C 2.031 178.944 176.870 0.071 0.000 1.166 262 L CA -0.003 54.896 54.840 0.098 0.000 0.977 262 L CB 0.504 42.585 42.059 0.037 0.000 1.313 262 L HN -0.134 nan 8.230 nan 0.000 0.549 263 L N -0.407 120.835 121.223 0.032 0.000 2.017 263 L HA -0.113 4.236 4.340 0.015 0.000 0.208 263 L C 0.796 177.560 176.870 -0.178 0.000 1.073 263 L CA 1.078 55.883 54.840 -0.059 0.000 0.745 263 L CB -0.259 41.816 42.059 0.026 0.000 0.894 263 L HN 0.283 nan 8.230 nan 0.000 0.432 264 D N -0.221 120.118 120.400 -0.102 0.000 2.411 264 D HA -0.005 4.644 4.640 0.015 0.000 0.225 264 D C 1.491 177.681 176.300 -0.183 0.000 1.156 264 D CA -0.261 53.642 54.000 -0.162 0.000 0.874 264 D CB 0.530 41.220 40.800 -0.183 0.000 1.034 264 D HN 0.218 nan 8.370 nan 0.000 0.502 265 H N 1.902 120.831 119.070 -0.235 0.000 2.456 265 H HA -0.142 4.422 4.556 0.013 0.000 0.296 265 H C 1.321 176.354 175.328 -0.490 0.000 1.079 265 H CA 1.620 57.449 56.048 -0.365 0.000 1.322 265 H CB -0.947 28.558 29.762 -0.429 0.000 1.388 265 H HN 0.426 nan 8.280 nan 0.000 0.538 266 T N -1.474 112.498 114.554 -0.970 0.000 2.996 266 T HA 0.059 4.418 4.350 0.015 0.000 0.271 266 T C 2.088 176.504 174.700 -0.473 0.000 1.126 266 T CA 0.913 62.612 62.100 -0.668 0.000 1.103 266 T CB -0.533 68.004 68.868 -0.551 0.000 0.870 266 T HN 0.513 nan 8.240 nan 0.000 0.528 267 A N -0.333 122.160 122.820 -0.546 0.000 2.167 267 A HA 0.258 4.586 4.320 0.015 0.000 0.214 267 A C 1.545 178.624 177.584 -0.841 0.000 1.151 267 A CA 0.512 52.128 52.037 -0.701 0.000 0.735 267 A CB -0.494 17.965 19.000 -0.903 0.000 0.802 267 A HN 0.725 nan 8.150 nan 0.000 0.467 268 Y N -2.773 117.358 120.300 -0.281 0.000 2.585 268 Y HA 0.338 4.880 4.550 -0.013 0.000 0.272 268 Y C 0.387 176.279 175.900 -0.013 0.000 1.119 268 Y CA -0.221 57.799 58.100 -0.132 0.000 1.255 268 Y CB 0.433 38.866 38.460 -0.046 0.000 1.284 268 Y HN 0.418 nan 8.280 nan 0.000 0.499 269 Y N -2.390 117.931 120.300 0.034 0.000 2.818 269 Y HA 0.659 5.206 4.550 -0.005 0.000 0.341 269 Y C -0.718 175.120 175.900 -0.104 0.000 1.283 269 Y CA -1.655 56.414 58.100 -0.052 0.000 1.075 269 Y CB 0.727 39.141 38.460 -0.077 0.000 1.370 269 Y HN -0.137 nan 8.280 nan 0.000 0.448 270 T N -1.710 112.873 114.554 0.048 0.000 2.838 270 T HA 0.771 5.130 4.350 0.015 0.000 0.292 270 T C -1.384 173.251 174.700 -0.107 0.000 1.113 270 T CA -0.808 61.287 62.100 -0.009 0.000 1.008 270 T CB 1.962 70.851 68.868 0.036 0.000 1.259 270 T HN 0.522 nan 8.240 nan 0.000 0.520 271 F N 1.218 121.320 119.950 0.253 0.000 2.483 271 F HA 0.350 4.895 4.527 0.030 0.000 0.329 271 F C 1.621 177.531 175.800 0.183 0.000 1.064 271 F CA -0.822 57.310 58.000 0.220 0.000 0.986 271 F CB 1.316 40.392 39.000 0.127 0.000 1.218 271 F HN 0.778 nan 8.300 nan 0.000 0.484 272 D N 0.687 121.335 120.400 0.412 0.000 2.182 272 D HA 0.007 4.656 4.640 0.015 0.000 0.201 272 D C 0.116 176.549 176.300 0.223 0.000 0.986 272 D CA 1.162 55.314 54.000 0.254 0.000 0.847 272 D CB -0.103 40.824 40.800 0.212 0.000 0.942 272 D HN 0.456 nan 8.370 nan 0.000 0.467 273 A N -0.944 122.038 122.820 0.271 0.000 2.532 273 A HA 0.545 4.874 4.320 0.015 0.000 0.296 273 A C -1.696 175.963 177.584 0.127 0.000 1.058 273 A CA -0.784 51.357 52.037 0.174 0.000 0.729 273 A CB 0.980 20.056 19.000 0.127 0.000 1.285 273 A HN 0.120 nan 8.150 nan 0.000 0.396 274 L N 0.000 121.276 121.223 0.088 0.000 2.949 274 L HA 0.000 4.349 4.340 0.015 0.000 0.249 274 L CA 0.000 54.840 54.840 0.001 0.000 0.813 274 L CB 0.000 42.100 42.059 0.068 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502