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 3ivg_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAGGDLDAY PRTPDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMPL NGSGRLLVAA RLGTTRLLDN IAIEIGT 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.100 176.117 -0.028 0.000 1.063 3 I CA 0.000 61.264 61.300 -0.061 0.000 1.566 3 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 4 P HA 0.555 nan 4.420 nan 0.000 0.275 4 P C -0.507 176.839 177.300 0.078 0.000 1.270 4 P CA -0.635 62.490 63.100 0.042 0.000 0.791 4 P CB 0.467 32.223 31.700 0.093 0.000 1.089 5 A N 0.277 123.147 122.820 0.083 0.000 2.511 5 A HA 0.273 4.563 4.320 -0.050 0.000 0.242 5 A C -0.543 177.062 177.584 0.035 0.000 1.069 5 A CA 0.077 52.105 52.037 -0.015 0.000 0.763 5 A CB -0.895 18.026 19.000 -0.133 0.000 1.001 5 A HN 0.513 nan 8.150 nan 0.000 0.498 6 F N 4.261 124.106 119.950 -0.175 0.000 2.539 6 F HA 0.432 4.930 4.527 -0.049 0.000 0.328 6 F C -0.681 175.030 175.800 -0.148 0.000 1.148 6 F CA -0.724 57.210 58.000 -0.110 0.000 0.940 6 F CB 1.280 40.294 39.000 0.024 0.000 1.194 6 F HN 0.620 nan 8.300 nan 0.000 0.438 7 H N 6.439 125.181 119.070 -0.546 0.000 2.641 7 H HA 0.327 4.854 4.556 -0.050 0.000 0.295 7 H C -2.504 172.336 175.328 -0.813 0.000 1.070 7 H CA -2.494 53.246 56.048 -0.513 0.000 1.257 7 H CB 0.645 30.248 29.762 -0.265 0.000 1.393 7 H HN 0.372 nan 8.280 nan 0.000 0.464 8 P HA 0.024 nan 4.420 nan 0.000 0.267 8 P C 1.150 178.340 177.300 -0.184 0.000 1.200 8 P CA 0.977 63.849 63.100 -0.380 0.000 0.772 8 P CB 0.671 32.333 31.700 -0.062 0.000 0.855 9 G N 0.653 109.389 108.800 -0.107 0.000 2.179 9 G HA2 -0.231 3.699 3.960 -0.050 0.000 0.260 9 G HA3 -0.231 3.699 3.960 -0.050 0.000 0.260 9 G C -0.020 174.844 174.900 -0.061 0.000 0.977 9 G CA -0.073 44.996 45.100 -0.052 0.000 0.641 9 G HN 0.575 nan 8.290 nan 0.000 0.533 10 E N -0.889 119.251 120.200 -0.100 0.000 2.299 10 E HA 0.589 4.909 4.350 -0.050 0.000 0.265 10 E C -0.764 175.796 176.600 -0.067 0.000 0.911 10 E CA -1.229 55.126 56.400 -0.074 0.000 0.789 10 E CB 2.064 31.726 29.700 -0.063 0.000 1.246 10 E HN 0.111 nan 8.360 nan 0.000 0.427 11 L N 2.960 124.160 121.223 -0.039 0.000 2.369 11 L HA 0.157 4.467 4.340 -0.050 0.000 0.279 11 L C -0.746 176.086 176.870 -0.063 0.000 1.108 11 L CA 0.115 54.939 54.840 -0.026 0.000 0.852 11 L CB -0.140 41.907 42.059 -0.019 0.000 1.169 11 L HN 0.351 nan 8.230 nan 0.000 0.452 12 N N 4.791 123.450 118.700 -0.069 0.000 2.425 12 N HA 0.315 5.025 4.740 -0.050 0.000 0.268 12 N C -1.193 174.107 175.510 -0.349 0.000 0.991 12 N CA -0.411 52.508 53.050 -0.217 0.000 0.931 12 N CB 2.102 40.545 38.487 -0.073 0.000 1.130 12 N HN 0.322 nan 8.380 nan 0.000 0.493 13 V N 3.642 123.288 119.914 -0.446 0.000 2.370 13 V HA 0.376 4.466 4.120 -0.050 0.000 0.283 13 V C -0.921 174.889 176.094 -0.473 0.000 1.023 13 V CA -0.629 61.487 62.300 -0.307 0.000 0.857 13 V CB 0.068 31.817 31.823 -0.124 0.000 0.985 13 V HN 0.466 nan 8.190 nan 0.000 0.443 14 Y N 1.917 122.302 120.300 0.141 0.000 2.393 14 Y HA 0.447 4.967 4.550 -0.051 0.000 0.341 14 Y C 1.191 177.239 175.900 0.245 0.000 0.988 14 Y CA -0.605 57.592 58.100 0.162 0.000 1.078 14 Y CB 2.335 40.875 38.460 0.133 0.000 1.203 14 Y HN 0.513 nan 8.280 nan 0.000 0.453 15 S N 1.172 117.055 115.700 0.304 0.000 2.475 15 S HA 0.238 4.678 4.470 -0.050 0.000 0.224 15 S C 0.745 175.503 174.600 0.263 0.000 1.042 15 S CA 0.160 58.481 58.200 0.201 0.000 0.935 15 S CB 0.167 63.422 63.200 0.092 0.000 0.801 15 S HN 0.691 nan 8.310 nan 0.000 0.509 16 A N 2.543 125.515 122.820 0.252 0.000 2.362 16 A HA 0.481 4.771 4.320 -0.050 0.000 0.276 16 A C -1.630 176.072 177.584 0.197 0.000 1.153 16 A CA -1.373 50.769 52.037 0.175 0.000 0.813 16 A CB 0.171 19.226 19.000 0.093 0.000 1.081 16 A HN 0.092 nan 8.150 nan 0.000 0.507 17 P HA -0.186 nan 4.420 nan 0.000 0.216 17 P C 1.746 178.958 177.300 -0.147 0.000 1.153 17 P CA 2.079 65.196 63.100 0.028 0.000 0.858 17 P CB 0.185 31.923 31.700 0.062 0.000 0.789 18 G N -0.476 108.273 108.800 -0.084 0.000 2.422 18 G HA2 -0.253 3.677 3.960 -0.050 0.000 0.218 18 G HA3 -0.253 3.677 3.960 -0.050 0.000 0.218 18 G C 1.208 176.005 174.900 -0.172 0.000 1.146 18 G CA 0.956 45.987 45.100 -0.115 0.000 0.769 18 G HN 0.180 nan 8.290 nan 0.000 0.547 19 D N -0.021 120.281 120.400 -0.165 0.000 2.084 19 D HA -0.104 4.506 4.640 -0.050 0.000 0.194 19 D C 2.593 178.566 176.300 -0.544 0.000 0.990 19 D CA 0.860 54.694 54.000 -0.276 0.000 0.826 19 D CB -0.750 39.967 40.800 -0.139 0.000 0.971 19 D HN 0.116 nan 8.370 nan 0.000 0.453 20 V N 0.621 120.197 119.914 -0.563 0.000 2.407 20 V HA -0.202 3.888 4.120 -0.050 0.000 0.248 20 V C 2.170 177.954 176.094 -0.516 0.000 1.055 20 V CA 1.983 63.882 62.300 -0.668 0.000 1.049 20 V CB -0.466 30.875 31.823 -0.804 0.000 0.662 20 V HN 0.208 nan 8.190 nan 0.000 0.455 21 A N -0.594 121.972 122.820 -0.424 0.000 1.898 21 A HA -0.214 4.076 4.320 -0.050 0.000 0.216 21 A C 1.980 179.409 177.584 -0.258 0.000 1.181 21 A CA 1.956 53.811 52.037 -0.304 0.000 0.620 21 A CB -0.645 18.215 19.000 -0.233 0.000 0.819 21 A HN 0.585 nan 8.150 nan 0.000 0.442 22 D N -0.279 119.966 120.400 -0.258 0.000 2.084 22 D HA -0.094 4.516 4.640 -0.050 0.000 0.196 22 D C 2.123 178.278 176.300 -0.243 0.000 0.985 22 D CA 1.424 55.297 54.000 -0.212 0.000 0.826 22 D CB -0.564 40.127 40.800 -0.182 0.000 0.978 22 D HN 0.161 nan 8.370 nan 0.000 0.456 23 V N 0.757 120.467 119.914 -0.339 0.000 2.324 23 V HA -0.254 3.836 4.120 -0.050 0.000 0.250 23 V C 2.601 178.484 176.094 -0.352 0.000 1.060 23 V CA 2.035 64.111 62.300 -0.374 0.000 1.042 23 V CB -0.602 30.897 31.823 -0.540 0.000 0.650 23 V HN 0.203 nan 8.190 nan 0.000 0.450 24 S N -0.493 115.012 115.700 -0.325 0.000 2.368 24 S HA -0.248 4.192 4.470 -0.050 0.000 0.225 24 S C 2.246 176.728 174.600 -0.198 0.000 1.030 24 S CA 1.918 59.963 58.200 -0.259 0.000 0.999 24 S CB -0.338 62.724 63.200 -0.230 0.000 0.844 24 S HN 0.594 nan 8.310 nan 0.000 0.459 25 R N 0.490 120.883 120.500 -0.178 0.000 2.075 25 R HA 0.020 4.330 4.340 -0.050 0.000 0.232 25 R C 2.335 178.562 176.300 -0.121 0.000 1.126 25 R CA 1.372 57.393 56.100 -0.131 0.000 0.963 25 R CB -0.746 29.483 30.300 -0.118 0.000 0.858 25 R HN 0.444 nan 8.270 nan 0.000 0.435 26 A N 1.301 124.037 122.820 -0.140 0.000 1.930 26 A HA -0.084 4.206 4.320 -0.050 0.000 0.217 26 A C 2.232 179.742 177.584 -0.124 0.000 1.175 26 A CA 1.036 53.003 52.037 -0.118 0.000 0.627 26 A CB -0.432 18.497 19.000 -0.118 0.000 0.815 26 A HN 0.342 nan 8.150 nan 0.000 0.443 27 L N -1.296 119.818 121.223 -0.181 0.000 2.027 27 L HA -0.151 4.159 4.340 -0.050 0.000 0.206 27 L C 2.768 179.574 176.870 -0.107 0.000 1.074 27 L CA 1.717 56.452 54.840 -0.174 0.000 0.745 27 L CB -0.420 41.477 42.059 -0.270 0.000 0.898 27 L HN 0.398 nan 8.230 nan 0.000 0.433 28 R N 0.330 120.768 120.500 -0.102 0.000 2.105 28 R HA -0.165 4.145 4.340 -0.050 0.000 0.239 28 R C 2.233 178.502 176.300 -0.052 0.000 1.135 28 R CA 1.377 57.436 56.100 -0.068 0.000 0.967 28 R CB -0.218 30.042 30.300 -0.066 0.000 0.861 28 R HN 0.295 nan 8.270 nan 0.000 0.442 29 L N 0.030 121.219 121.223 -0.057 0.000 2.376 29 L HA -0.067 4.243 4.340 -0.050 0.000 0.219 29 L C 2.019 178.870 176.870 -0.032 0.000 1.133 29 L CA 1.344 56.159 54.840 -0.042 0.000 0.816 29 L CB -0.144 41.888 42.059 -0.045 0.000 0.933 29 L HN 0.393 nan 8.230 nan 0.000 0.449 30 T N -4.288 110.245 114.554 -0.035 0.000 3.107 30 T HA 0.234 4.554 4.350 -0.050 0.000 0.249 30 T C 1.398 176.091 174.700 -0.011 0.000 1.096 30 T CA 0.474 62.563 62.100 -0.019 0.000 1.012 30 T CB 0.560 69.420 68.868 -0.013 0.000 0.977 30 T HN 0.420 nan 8.240 nan 0.000 0.527 31 G N 1.558 110.348 108.800 -0.016 0.000 2.176 31 G HA2 -0.201 3.729 3.960 -0.050 0.000 0.232 31 G HA3 -0.201 3.729 3.960 -0.050 0.000 0.232 31 G C 0.175 175.072 174.900 -0.005 0.000 0.986 31 G CA -0.426 44.670 45.100 -0.008 0.000 0.643 31 G HN 0.596 nan 8.290 nan 0.000 0.522 32 R N 0.431 120.922 120.500 -0.014 0.000 2.539 32 R HA 0.457 4.767 4.340 -0.050 0.000 0.275 32 R C 0.520 176.812 176.300 -0.013 0.000 1.077 32 R CA -0.327 55.767 56.100 -0.010 0.000 1.097 32 R CB 0.509 30.796 30.300 -0.022 0.000 1.018 32 R HN 0.342 nan 8.270 nan 0.000 0.483 33 R N 0.971 121.472 120.500 0.003 0.000 2.265 33 R HA 0.276 4.586 4.340 -0.050 0.000 0.319 33 R C -0.438 175.870 176.300 0.013 0.000 1.006 33 R CA -0.546 55.560 56.100 0.010 0.000 0.880 33 R CB 1.322 31.639 30.300 0.029 0.000 1.077 33 R HN 0.237 nan 8.270 nan 0.000 0.454 34 V N 5.525 125.441 119.914 0.004 0.000 2.406 34 V HA 0.224 4.314 4.120 -0.050 0.000 0.272 34 V C 0.268 176.395 176.094 0.056 0.000 1.043 34 V CA -0.234 62.068 62.300 0.002 0.000 0.915 34 V CB 1.205 33.004 31.823 -0.039 0.000 0.988 34 V HN 0.636 nan 8.190 nan 0.000 0.466 35 M N 6.092 125.740 119.600 0.081 0.000 2.238 35 M HA 0.517 4.968 4.480 -0.050 0.000 0.350 35 M C -0.822 175.561 176.300 0.138 0.000 1.138 35 M CA -0.750 54.658 55.300 0.180 0.000 1.040 35 M CB 1.459 34.144 32.600 0.142 0.000 1.639 35 M HN 0.479 nan 8.290 nan 0.000 0.451 36 L N 4.192 125.532 121.223 0.194 0.000 2.341 36 L HA 0.644 4.954 4.340 -0.050 0.000 0.278 36 L C -1.120 175.826 176.870 0.128 0.000 1.005 36 L CA -0.454 54.457 54.840 0.117 0.000 0.818 36 L CB 1.738 43.842 42.059 0.076 0.000 1.259 36 L HN 0.470 nan 8.230 nan 0.000 0.418 37 V N 6.430 126.372 119.914 0.047 0.000 2.284 37 V HA 0.426 4.516 4.120 -0.050 0.000 0.274 37 V C -2.298 173.775 176.094 -0.036 0.000 1.023 37 V CA -1.360 60.929 62.300 -0.017 0.000 0.808 37 V CB 0.964 32.777 31.823 -0.017 0.000 1.035 37 V HN 0.701 nan 8.190 nan 0.000 0.445 38 P HA 0.387 nan 4.420 nan 0.000 0.282 38 P C -0.079 177.249 177.300 0.047 0.000 1.262 38 P CA 0.207 63.302 63.100 -0.009 0.000 0.773 38 P CB 0.982 32.681 31.700 -0.002 0.000 0.879 39 T N -0.285 114.325 114.554 0.094 0.000 2.883 39 T HA 0.530 4.850 4.350 -0.050 0.000 0.296 39 T C 0.311 175.070 174.700 0.098 0.000 1.117 39 T CA -0.857 61.306 62.100 0.105 0.000 1.006 39 T CB 1.097 69.951 68.868 -0.022 0.000 1.191 39 T HN 0.132 nan 8.240 nan 0.000 0.508 40 M N 1.705 121.370 119.600 0.108 0.000 2.655 40 M HA 0.348 4.798 4.480 -0.050 0.000 0.311 40 M C 1.220 177.596 176.300 0.128 0.000 1.229 40 M CA 0.034 55.383 55.300 0.083 0.000 0.972 40 M CB -0.377 32.221 32.600 -0.002 0.000 1.366 40 M HN 1.233 nan 8.290 nan 0.000 0.500 41 G N 1.439 110.239 108.800 -0.000 0.000 2.645 41 G HA2 -0.129 3.801 3.960 -0.050 0.000 0.246 41 G HA3 -0.129 3.801 3.960 -0.050 0.000 0.246 41 G C 0.239 175.101 174.900 -0.062 0.000 1.322 41 G CA -0.032 45.040 45.100 -0.046 0.000 0.898 41 G HN 1.139 nan 8.290 nan 0.000 0.573 42 A N -2.050 120.755 122.820 -0.026 0.000 2.519 42 A HA -0.050 4.240 4.320 -0.050 0.000 0.297 42 A C 0.720 178.257 177.584 -0.077 0.000 1.472 42 A CA 1.675 53.703 52.037 -0.015 0.000 0.739 42 A CB -1.944 17.071 19.000 0.025 0.000 1.096 42 A HN 1.797 nan 8.150 nan 0.000 0.414 43 L N 1.203 122.317 121.223 -0.181 0.000 2.410 43 L HA 0.540 4.850 4.340 -0.050 0.000 0.273 43 L C 0.928 177.818 176.870 0.033 0.000 1.152 43 L CA 0.055 54.726 54.840 -0.282 0.000 0.855 43 L CB 0.370 42.291 42.059 -0.230 0.000 1.129 43 L HN 0.849 nan 8.230 nan 0.000 0.463 44 H N -0.574 118.704 119.070 0.347 0.000 2.949 44 H HA 0.296 4.822 4.556 -0.051 0.000 0.310 44 H C 0.355 175.776 175.328 0.156 0.000 1.405 44 H CA -0.992 55.165 56.048 0.182 0.000 1.253 44 H CB 0.520 30.361 29.762 0.132 0.000 1.932 44 H HN 0.383 nan 8.280 nan 0.000 0.602 45 E N 0.115 120.521 120.200 0.343 0.000 2.209 45 E HA -0.067 4.253 4.350 -0.050 0.000 0.196 45 E C 2.112 178.834 176.600 0.203 0.000 0.993 45 E CA 1.847 58.369 56.400 0.202 0.000 0.819 45 E CB -0.811 28.962 29.700 0.121 0.000 0.745 45 E HN 0.796 nan 8.360 nan 0.000 0.477 46 G N -0.536 108.488 108.800 0.373 0.000 2.459 46 G HA2 -0.324 3.606 3.960 -0.050 0.000 0.217 46 G HA3 -0.324 3.606 3.960 -0.050 0.000 0.217 46 G C 1.133 176.022 174.900 -0.017 0.000 1.183 46 G CA 1.259 46.465 45.100 0.177 0.000 0.776 46 G HN 0.442 nan 8.290 nan 0.000 0.552 47 H N 0.306 119.334 119.070 -0.071 0.000 2.390 47 H HA 0.003 4.529 4.556 -0.051 0.000 0.298 47 H C 2.582 177.885 175.328 -0.042 0.000 1.106 47 H CA 1.326 57.314 56.048 -0.099 0.000 1.297 47 H CB -0.191 29.450 29.762 -0.202 0.000 1.375 47 H HN 0.267 nan 8.280 nan 0.000 0.509 48 L N -0.116 121.166 121.223 0.097 0.000 2.141 48 L HA -0.091 4.219 4.340 -0.050 0.000 0.209 48 L C 2.757 179.642 176.870 0.024 0.000 1.094 48 L CA 0.613 55.483 54.840 0.050 0.000 0.763 48 L CB -0.504 41.586 42.059 0.050 0.000 0.908 48 L HN 0.360 nan 8.230 nan 0.000 0.437 49 A N 0.642 123.485 122.820 0.039 0.000 1.940 49 A HA -0.169 4.121 4.320 -0.050 0.000 0.219 49 A C 2.256 179.844 177.584 0.007 0.000 1.176 49 A CA 1.461 53.516 52.037 0.029 0.000 0.631 49 A CB -0.622 18.409 19.000 0.051 0.000 0.814 49 A HN 0.380 nan 8.150 nan 0.000 0.446 50 L N -0.766 120.464 121.223 0.012 0.000 2.056 50 L HA -0.137 4.173 4.340 -0.050 0.000 0.207 50 L C 2.509 179.261 176.870 -0.195 0.000 1.078 50 L CA 1.046 55.874 54.840 -0.020 0.000 0.749 50 L CB -0.913 41.174 42.059 0.047 0.000 0.901 50 L HN 0.222 nan 8.230 nan 0.000 0.433 51 V N 0.187 120.026 119.914 -0.125 0.000 2.255 51 V HA -0.303 3.787 4.120 -0.050 0.000 0.247 51 V C 2.706 178.689 176.094 -0.186 0.000 1.051 51 V CA 1.858 64.063 62.300 -0.158 0.000 1.018 51 V CB -0.626 31.157 31.823 -0.067 0.000 0.641 51 V HN 0.395 nan 8.190 nan 0.000 0.445 52 R N -0.158 120.274 120.500 -0.113 0.000 2.091 52 R HA -0.177 4.133 4.340 -0.050 0.000 0.238 52 R C 2.412 178.641 176.300 -0.119 0.000 1.136 52 R CA 1.599 57.647 56.100 -0.087 0.000 0.959 52 R CB -0.639 29.640 30.300 -0.035 0.000 0.856 52 R HN 0.564 nan 8.270 nan 0.000 0.437 53 A N 0.858 123.586 122.820 -0.154 0.000 1.902 53 A HA -0.135 4.155 4.320 -0.050 0.000 0.217 53 A C 2.329 179.713 177.584 -0.333 0.000 1.181 53 A CA 1.749 53.705 52.037 -0.135 0.000 0.623 53 A CB -0.680 18.323 19.000 0.005 0.000 0.818 53 A HN 0.427 nan 8.150 nan 0.000 0.443 54 A N -0.481 121.849 122.820 -0.817 0.000 1.898 54 A HA -0.114 4.177 4.320 -0.050 0.000 0.216 54 A C 2.094 179.504 177.584 -0.290 0.000 1.181 54 A CA 1.627 53.136 52.037 -0.879 0.000 0.620 54 A CB -0.356 18.052 19.000 -0.987 0.000 0.819 54 A HN 0.360 nan 8.150 nan 0.000 0.442 55 K N -0.018 120.257 120.400 -0.209 0.000 2.152 55 K HA -0.167 4.123 4.320 -0.050 0.000 0.206 55 K C 1.972 178.545 176.600 -0.045 0.000 1.048 55 K CA 1.610 57.842 56.287 -0.091 0.000 0.933 55 K CB -0.261 32.199 32.500 -0.067 0.000 0.721 55 K HN 0.786 nan 8.250 nan 0.000 0.447 56 R N 0.544 121.019 120.500 -0.042 0.000 2.313 56 R HA 0.075 4.385 4.340 -0.050 0.000 0.199 56 R C 0.138 176.454 176.300 0.026 0.000 0.958 56 R CA 0.021 56.120 56.100 -0.001 0.000 1.047 56 R CB -0.126 30.178 30.300 0.007 0.000 0.955 56 R HN -0.231 nan 8.270 nan 0.000 0.481 57 V N 3.950 123.886 119.914 0.037 0.000 2.446 57 V HA 0.141 4.231 4.120 -0.050 0.000 0.276 57 V C -2.044 174.077 176.094 0.045 0.000 1.030 57 V CA -1.605 60.736 62.300 0.068 0.000 1.033 57 V CB 0.729 32.626 31.823 0.124 0.000 0.993 57 V HN 0.169 nan 8.190 nan 0.000 0.477 58 P HA 0.186 nan 4.420 nan 0.000 0.264 58 P C 0.978 178.297 177.300 0.031 0.000 1.193 58 P CA 1.219 64.338 63.100 0.031 0.000 0.763 58 P CB 0.568 32.286 31.700 0.029 0.000 0.810 59 G N 2.079 110.896 108.800 0.028 0.000 2.155 59 G HA2 -0.256 3.674 3.960 -0.050 0.000 0.257 59 G HA3 -0.256 3.674 3.960 -0.050 0.000 0.257 59 G C 0.311 175.229 174.900 0.030 0.000 0.983 59 G CA 0.281 45.398 45.100 0.028 0.000 0.676 59 G HN 0.761 nan 8.290 nan 0.000 0.528 60 S N -1.089 114.630 115.700 0.032 0.000 2.562 60 S HA 0.561 5.001 4.470 -0.050 0.000 0.281 60 S C 0.351 174.970 174.600 0.033 0.000 1.333 60 S CA 0.013 58.232 58.200 0.032 0.000 1.052 60 S CB 2.495 65.711 63.200 0.027 0.000 0.884 60 S HN 1.612 nan 8.310 nan 0.000 0.506 61 V N 3.572 123.501 119.914 0.026 0.000 2.513 61 V HA 0.623 4.713 4.120 -0.050 0.000 0.299 61 V C -0.687 175.423 176.094 0.027 0.000 1.035 61 V CA -0.705 61.618 62.300 0.039 0.000 0.889 61 V CB 1.673 33.498 31.823 0.002 0.000 0.988 61 V HN 0.880 nan 8.190 nan 0.000 0.440 62 V N 7.016 126.954 119.914 0.042 0.000 2.398 62 V HA 0.472 4.562 4.120 -0.050 0.000 0.286 62 V C -0.227 175.895 176.094 0.048 0.000 1.026 62 V CA -0.487 61.824 62.300 0.018 0.000 0.868 62 V CB 1.744 33.552 31.823 -0.024 0.000 0.982 62 V HN 0.681 nan 8.190 nan 0.000 0.443 63 V N 5.920 125.860 119.914 0.044 0.000 2.357 63 V HA 0.402 4.492 4.120 -0.050 0.000 0.284 63 V C -0.112 176.030 176.094 0.079 0.000 1.018 63 V CA -0.557 61.788 62.300 0.075 0.000 0.841 63 V CB 1.727 33.583 31.823 0.055 0.000 0.991 63 V HN 0.602 nan 8.190 nan 0.000 0.437 64 V N 4.892 124.861 119.914 0.091 0.000 2.370 64 V HA 0.455 4.545 4.120 -0.050 0.000 0.279 64 V C 0.456 176.626 176.094 0.127 0.000 1.029 64 V CA -0.314 62.032 62.300 0.077 0.000 0.870 64 V CB 1.905 33.750 31.823 0.036 0.000 0.984 64 V HN 0.994 nan 8.190 nan 0.000 0.451 65 S N 5.996 121.776 115.700 0.133 0.000 2.541 65 S HA 0.794 5.234 4.470 -0.050 0.000 0.283 65 S C -0.690 173.954 174.600 0.074 0.000 1.196 65 S CA -0.657 57.630 58.200 0.145 0.000 1.062 65 S CB 1.358 64.682 63.200 0.206 0.000 1.009 65 S HN 0.507 nan 8.310 nan 0.000 0.502 66 I N 3.106 123.698 120.570 0.037 0.000 2.468 66 I HA 0.524 4.664 4.170 -0.050 0.000 0.284 66 I C -1.463 174.720 176.117 0.111 0.000 1.038 66 I CA -0.452 60.876 61.300 0.047 0.000 1.083 66 I CB 1.449 39.458 38.000 0.016 0.000 1.223 66 I HN 0.729 nan 8.210 nan 0.000 0.443 67 F N 7.043 126.958 119.950 -0.057 0.000 2.881 67 F HA 0.373 4.869 4.527 -0.052 0.000 0.348 67 F C -1.371 174.430 175.800 0.000 0.000 1.240 67 F CA -0.686 57.277 58.000 -0.062 0.000 1.130 67 F CB 1.183 40.115 39.000 -0.112 0.000 1.417 67 F HN 0.004 nan 8.300 nan 0.000 0.585 68 V N 5.359 124.971 119.914 -0.504 0.000 2.387 68 V HA 0.144 4.234 4.120 -0.050 0.000 0.260 68 V C 0.126 175.733 176.094 -0.811 0.000 1.054 68 V CA -0.415 61.605 62.300 -0.466 0.000 0.967 68 V CB 0.507 32.160 31.823 -0.283 0.000 1.036 68 V HN 0.657 nan 8.190 nan 0.000 0.481 69 N N 7.884 126.261 118.700 -0.539 0.000 2.402 69 N HA 0.236 4.946 4.740 -0.050 0.000 0.252 69 N C -1.558 173.959 175.510 0.010 0.000 1.118 69 N CA -1.886 50.940 53.050 -0.373 0.000 0.945 69 N CB 1.512 40.007 38.487 0.014 0.000 1.147 69 N HN 0.219 nan 8.380 nan 0.000 0.495 70 P HA -0.155 nan 4.420 nan 0.000 0.219 70 P C 1.349 178.702 177.300 0.087 0.000 1.146 70 P CA 1.083 64.199 63.100 0.026 0.000 0.808 70 P CB 0.134 31.798 31.700 -0.060 0.000 0.779 71 M N -0.241 119.362 119.600 0.006 0.000 2.476 71 M HA -0.140 4.310 4.480 -0.050 0.000 0.262 71 M C 1.642 177.929 176.300 -0.022 0.000 1.079 71 M CA 1.469 56.735 55.300 -0.057 0.000 1.104 71 M CB -0.214 32.318 32.600 -0.114 0.000 1.409 71 M HN -0.020 nan 8.290 nan 0.000 0.467 72 Q N -0.994 118.787 119.800 -0.032 0.000 2.280 72 Q HA 0.133 4.443 4.340 -0.050 0.000 0.201 72 Q C -0.536 175.362 176.000 -0.170 0.000 0.890 72 Q CA -0.158 55.523 55.803 -0.203 0.000 0.947 72 Q CB 0.052 28.552 28.738 -0.397 0.000 1.081 72 Q HN 0.290 nan 8.270 nan 0.000 0.502 73 F N 0.007 119.944 119.950 -0.021 0.000 2.432 73 F HA 0.530 5.028 4.527 -0.048 0.000 0.329 73 F C 1.425 177.218 175.800 -0.012 0.000 1.076 73 F CA -0.325 57.670 58.000 -0.008 0.000 1.018 73 F CB 1.638 40.610 39.000 -0.046 0.000 1.201 73 F HN 0.003 nan 8.300 nan 0.000 0.489 74 G N 1.001 109.910 108.800 0.182 0.000 2.572 74 G HA2 0.326 4.256 3.960 -0.050 0.000 0.214 74 G HA3 0.326 4.256 3.960 -0.050 0.000 0.214 74 G C 0.094 175.042 174.900 0.081 0.000 1.246 74 G CA 0.597 45.751 45.100 0.090 0.000 0.835 74 G HN 0.775 nan 8.290 nan 0.000 0.551 75 A N -0.514 122.354 122.820 0.081 0.000 2.282 75 A HA 0.605 4.895 4.320 -0.050 0.000 0.319 75 A C 1.633 179.234 177.584 0.028 0.000 1.121 75 A CA 0.404 52.466 52.037 0.042 0.000 0.836 75 A CB 1.153 20.168 19.000 0.025 0.000 1.146 75 A HN 0.705 nan 8.150 nan 0.000 0.494 76 G N 0.825 109.618 108.800 -0.012 0.000 2.485 76 G HA2 -0.050 3.880 3.960 -0.050 0.000 0.221 76 G HA3 -0.050 3.880 3.960 -0.050 0.000 0.221 76 G C 1.335 176.193 174.900 -0.070 0.000 1.115 76 G CA 1.487 46.553 45.100 -0.057 0.000 0.751 76 G HN 1.173 nan 8.290 nan 0.000 0.567 77 G N 0.900 109.679 108.800 -0.035 0.000 2.514 77 G HA2 -0.272 3.658 3.960 -0.050 0.000 0.217 77 G HA3 -0.272 3.658 3.960 -0.050 0.000 0.217 77 G C 1.420 176.301 174.900 -0.032 0.000 1.198 77 G CA 1.365 46.446 45.100 -0.032 0.000 0.780 77 G HN 0.375 nan 8.290 nan 0.000 0.565 78 D N -0.230 120.181 120.400 0.018 0.000 2.126 78 D HA -0.149 4.461 4.640 -0.050 0.000 0.190 78 D C 2.359 178.603 176.300 -0.093 0.000 1.001 78 D CA 1.064 55.128 54.000 0.106 0.000 0.841 78 D CB -0.364 40.636 40.800 0.334 0.000 0.949 78 D HN 0.171 nan 8.370 nan 0.000 0.446 79 L N 0.834 121.811 121.223 -0.410 0.000 2.012 79 L HA -0.183 4.127 4.340 -0.050 0.000 0.210 79 L C 1.455 178.086 176.870 -0.399 0.000 1.073 79 L CA 1.951 56.282 54.840 -0.850 0.000 0.748 79 L CB -0.721 40.963 42.059 -0.625 0.000 0.891 79 L HN -0.005 nan 8.230 nan 0.000 0.431 80 D N -0.318 119.958 120.400 -0.207 0.000 2.144 80 D HA -0.116 4.494 4.640 -0.050 0.000 0.199 80 D C 2.091 178.354 176.300 -0.061 0.000 0.984 80 D CA 1.449 55.382 54.000 -0.112 0.000 0.834 80 D CB -0.086 40.668 40.800 -0.078 0.000 0.955 80 D HN 0.524 nan 8.370 nan 0.000 0.465 81 A N -0.145 122.645 122.820 -0.050 0.000 2.119 81 A HA -0.117 4.173 4.320 -0.050 0.000 0.216 81 A C 0.778 178.388 177.584 0.044 0.000 1.152 81 A CA -0.026 51.996 52.037 -0.024 0.000 0.708 81 A CB -0.617 18.345 19.000 -0.064 0.000 0.805 81 A HN 0.190 nan 8.150 nan 0.000 0.460 82 Y N 2.056 122.337 120.300 -0.032 0.000 2.717 82 Y HA 0.176 4.695 4.550 -0.051 0.000 0.330 82 Y C -1.944 174.015 175.900 0.099 0.000 1.217 82 Y CA -2.032 56.115 58.100 0.078 0.000 1.506 82 Y CB 0.336 38.814 38.460 0.029 0.000 1.268 82 Y HN 0.173 nan 8.280 nan 0.000 0.561 83 P HA 0.124 nan 4.420 nan 0.000 0.267 83 P C -1.241 176.066 177.300 0.011 0.000 1.205 83 P CA 0.271 63.298 63.100 -0.121 0.000 0.765 83 P CB 0.501 32.076 31.700 -0.209 0.000 0.828 84 R N 1.603 122.128 120.500 0.042 0.000 2.476 84 R HA 0.524 4.834 4.340 -0.050 0.000 0.305 84 R C -0.138 176.177 176.300 0.026 0.000 0.965 84 R CA -0.438 55.697 56.100 0.059 0.000 0.867 84 R CB 1.453 31.789 30.300 0.060 0.000 1.176 84 R HN 0.444 nan 8.270 nan 0.000 0.447 85 T N -1.259 113.306 114.554 0.019 0.000 3.734 85 T HA 0.217 4.537 4.350 -0.050 0.000 0.238 85 T C -1.947 172.755 174.700 0.002 0.000 1.205 85 T CA -1.259 60.844 62.100 0.005 0.000 1.606 85 T CB 0.927 69.793 68.868 -0.004 0.000 0.832 85 T HN 0.284 nan 8.240 nan 0.000 0.655 86 P HA -0.018 nan 4.420 nan 0.000 0.223 86 P C 0.779 178.077 177.300 -0.002 0.000 1.151 86 P CA 0.809 63.911 63.100 0.003 0.000 0.787 86 P CB 0.345 32.051 31.700 0.009 0.000 0.788 87 D N 0.396 120.795 120.400 -0.001 0.000 2.103 87 D HA -0.123 4.487 4.640 -0.050 0.000 0.199 87 D C 1.391 177.688 176.300 -0.005 0.000 0.978 87 D CA 1.074 55.072 54.000 -0.003 0.000 0.829 87 D CB -0.304 40.495 40.800 -0.002 0.000 0.981 87 D HN 0.135 nan 8.370 nan 0.000 0.464 88 D N 1.219 121.616 120.400 -0.005 0.000 2.117 88 D HA -0.129 4.482 4.640 -0.050 0.000 0.197 88 D C 1.586 177.880 176.300 -0.010 0.000 0.987 88 D CA 0.840 54.837 54.000 -0.005 0.000 0.829 88 D CB -0.347 40.451 40.800 -0.003 0.000 0.961 88 D HN 0.140 nan 8.370 nan 0.000 0.460 89 D N 0.517 120.907 120.400 -0.017 0.000 2.087 89 D HA -0.122 4.488 4.640 -0.050 0.000 0.192 89 D C 2.372 178.660 176.300 -0.021 0.000 0.993 89 D CA 0.569 54.552 54.000 -0.030 0.000 0.828 89 D CB -0.507 40.271 40.800 -0.036 0.000 0.968 89 D HN 0.215 nan 8.370 nan 0.000 0.448 90 L N 0.505 121.720 121.223 -0.013 0.000 2.083 90 L HA -0.148 4.162 4.340 -0.050 0.000 0.209 90 L C 2.509 179.374 176.870 -0.009 0.000 1.083 90 L CA 1.069 55.902 54.840 -0.010 0.000 0.752 90 L CB -0.466 41.587 42.059 -0.010 0.000 0.899 90 L HN -0.007 nan 8.230 nan 0.000 0.433 91 A N -0.377 122.438 122.820 -0.008 0.000 1.902 91 A HA -0.219 4.071 4.320 -0.050 0.000 0.217 91 A C 2.229 179.810 177.584 -0.005 0.000 1.181 91 A CA 1.314 53.347 52.037 -0.007 0.000 0.623 91 A CB -0.403 18.594 19.000 -0.005 0.000 0.818 91 A HN 0.471 nan 8.150 nan 0.000 0.443 92 Q N -0.348 119.449 119.800 -0.005 0.000 2.124 92 Q HA -0.119 4.191 4.340 -0.050 0.000 0.202 92 Q C 2.105 178.103 176.000 -0.004 0.000 0.977 92 Q CA 1.370 57.172 55.803 -0.002 0.000 0.850 92 Q CB -0.373 28.365 28.738 -0.001 0.000 0.901 92 Q HN 0.693 nan 8.270 nan 0.000 0.429 93 L N 0.102 121.321 121.223 -0.007 0.000 2.056 93 L HA -0.162 4.148 4.340 -0.050 0.000 0.207 93 L C 2.592 179.461 176.870 -0.001 0.000 1.078 93 L CA 1.056 55.894 54.840 -0.004 0.000 0.749 93 L CB -0.435 41.623 42.059 -0.001 0.000 0.901 93 L HN 0.170 nan 8.230 nan 0.000 0.433 94 R N 0.146 120.643 120.500 -0.004 0.000 2.096 94 R HA -0.196 4.114 4.340 -0.050 0.000 0.240 94 R C 2.430 178.727 176.300 -0.005 0.000 1.139 94 R CA 1.588 57.685 56.100 -0.006 0.000 0.952 94 R CB -0.552 29.742 30.300 -0.009 0.000 0.854 94 R HN 0.376 nan 8.270 nan 0.000 0.436 95 A N 1.189 124.006 122.820 -0.004 0.000 1.933 95 A HA -0.154 4.136 4.320 -0.050 0.000 0.218 95 A C 1.729 179.312 177.584 -0.002 0.000 1.175 95 A CA 1.325 53.360 52.037 -0.002 0.000 0.628 95 A CB -0.193 18.807 19.000 -0.000 0.000 0.814 95 A HN 0.194 nan 8.150 nan 0.000 0.444 96 E N -1.210 118.988 120.200 -0.002 0.000 2.482 96 E HA 0.108 4.428 4.350 -0.050 0.000 0.196 96 E C 1.328 177.925 176.600 -0.004 0.000 1.047 96 E CA 0.725 57.122 56.400 -0.004 0.000 0.869 96 E CB -0.333 29.363 29.700 -0.007 0.000 0.836 96 E HN 0.839 nan 8.360 nan 0.000 0.520 97 G N 1.056 109.856 108.800 -0.001 0.000 2.143 97 G HA2 -0.294 3.637 3.960 -0.050 0.000 0.249 97 G HA3 -0.294 3.637 3.960 -0.050 0.000 0.249 97 G C 0.487 175.395 174.900 0.013 0.000 0.981 97 G CA 0.348 45.450 45.100 0.003 0.000 0.665 97 G HN 0.191 nan 8.290 nan 0.000 0.528 98 V N 0.524 120.446 119.914 0.013 0.000 2.617 98 V HA 0.136 4.226 4.120 -0.050 0.000 0.304 98 V C 1.490 177.619 176.094 0.057 0.000 1.040 98 V CA 1.459 63.777 62.300 0.031 0.000 1.149 98 V CB 1.155 32.990 31.823 0.022 0.000 0.914 98 V HN 0.559 nan 8.190 nan 0.000 0.487 99 E N 3.840 124.106 120.200 0.110 0.000 2.340 99 E HA 0.254 4.574 4.350 -0.050 0.000 0.194 99 E C -0.100 176.650 176.600 0.250 0.000 0.996 99 E CA 0.405 56.908 56.400 0.172 0.000 0.869 99 E CB 0.476 30.357 29.700 0.301 0.000 0.835 99 E HN 0.635 nan 8.360 nan 0.000 0.493 100 I N 1.000 121.704 120.570 0.223 0.000 2.447 100 I HA 0.370 4.511 4.170 -0.050 0.000 0.287 100 I C -0.827 175.390 176.117 0.166 0.000 1.023 100 I CA -0.883 60.560 61.300 0.239 0.000 1.083 100 I CB 1.957 40.125 38.000 0.280 0.000 1.245 100 I HN -0.117 nan 8.210 nan 0.000 0.434 101 A N 6.187 129.090 122.820 0.138 0.000 2.304 101 A HA 0.711 5.001 4.320 -0.050 0.000 0.323 101 A C -1.202 176.537 177.584 0.258 0.000 1.195 101 A CA -0.307 51.815 52.037 0.143 0.000 0.826 101 A CB 0.785 19.823 19.000 0.064 0.000 1.184 101 A HN 0.548 nan 8.150 nan 0.000 0.496 102 F N 3.513 123.513 119.950 0.083 0.000 2.382 102 F HA 0.518 5.014 4.527 -0.052 0.000 0.361 102 F C 0.356 176.196 175.800 0.067 0.000 1.109 102 F CA -0.872 57.185 58.000 0.094 0.000 1.031 102 F CB 1.644 40.689 39.000 0.075 0.000 1.234 102 F HN 0.443 nan 8.300 nan 0.000 0.445 103 T N 5.374 119.845 114.554 -0.139 0.000 3.390 103 T HA 0.439 4.759 4.350 -0.050 0.000 0.351 103 T C -2.895 171.628 174.700 -0.295 0.000 1.759 103 T CA -1.889 60.092 62.100 -0.198 0.000 1.561 103 T CB 0.356 69.204 68.868 -0.032 0.000 1.011 103 T HN 0.363 nan 8.240 nan 0.000 0.689 104 P HA 0.202 nan 4.420 nan 0.000 0.274 104 P C 0.491 177.673 177.300 -0.196 0.000 1.231 104 P CA -0.052 62.748 63.100 -0.500 0.000 0.790 104 P CB 0.792 31.953 31.700 -0.898 0.000 0.951 105 T N -1.804 112.695 114.554 -0.092 0.000 2.868 105 T HA 0.111 4.431 4.350 -0.050 0.000 0.292 105 T C 1.401 176.148 174.700 0.079 0.000 1.028 105 T CA -0.115 62.007 62.100 0.036 0.000 1.059 105 T CB -0.390 68.499 68.868 0.034 0.000 0.991 105 T HN 0.325 nan 8.240 nan 0.000 0.531 106 T N 1.858 116.575 114.554 0.272 0.000 2.759 106 T HA -0.083 4.237 4.350 -0.050 0.000 0.269 106 T C 2.365 177.189 174.700 0.206 0.000 1.042 106 T CA 1.486 63.813 62.100 0.377 0.000 1.140 106 T CB -0.785 68.275 68.868 0.321 0.000 0.864 106 T HN 0.831 nan 8.240 nan 0.000 0.455 107 A N 1.252 124.145 122.820 0.121 0.000 1.930 107 A HA 0.214 4.505 4.320 -0.050 0.000 0.217 107 A C 2.614 180.216 177.584 0.030 0.000 1.175 107 A CA 1.691 53.778 52.037 0.083 0.000 0.627 107 A CB -0.946 18.091 19.000 0.061 0.000 0.815 107 A HN 0.512 nan 8.150 nan 0.000 0.443 108 A N -1.038 121.771 122.820 -0.018 0.000 1.929 108 A HA -0.026 4.264 4.320 -0.050 0.000 0.216 108 A C 2.141 179.637 177.584 -0.147 0.000 1.176 108 A CA 1.722 53.722 52.037 -0.062 0.000 0.628 108 A CB -0.384 18.581 19.000 -0.058 0.000 0.816 108 A HN 0.418 nan 8.150 nan 0.000 0.444 109 M N -1.882 117.547 119.600 -0.285 0.000 2.236 109 M HA 0.041 4.491 4.480 -0.050 0.000 0.266 109 M C -0.038 175.904 176.300 -0.595 0.000 1.070 109 M CA 1.180 56.147 55.300 -0.555 0.000 1.137 109 M CB -0.752 31.258 32.600 -0.983 0.000 1.378 109 M HN 0.458 nan 8.290 nan 0.000 0.426 110 Y N -0.022 120.293 120.300 0.025 0.000 2.495 110 Y HA 0.291 4.810 4.550 -0.050 0.000 0.362 110 Y C -1.521 174.402 175.900 0.038 0.000 0.956 110 Y CA -2.330 55.800 58.100 0.050 0.000 1.127 110 Y CB -0.348 38.164 38.460 0.088 0.000 1.173 110 Y HN 0.130 nan 8.280 nan 0.000 0.639 111 P HA -0.080 nan 4.420 nan 0.000 0.223 111 P C 0.157 177.507 177.300 0.083 0.000 1.151 111 P CA 1.389 64.536 63.100 0.079 0.000 0.787 111 P CB 0.614 32.337 31.700 0.038 0.000 0.788 112 D N -0.507 119.953 120.400 0.100 0.000 2.462 112 D HA 0.235 4.845 4.640 -0.050 0.000 0.221 112 D C 1.302 177.655 176.300 0.088 0.000 1.173 112 D CA 0.387 54.435 54.000 0.079 0.000 0.831 112 D CB 0.775 41.614 40.800 0.064 0.000 1.001 112 D HN 0.115 nan 8.370 nan 0.000 0.499 113 G N 1.382 110.254 108.800 0.121 0.000 2.601 113 G HA2 -0.289 3.641 3.960 -0.050 0.000 0.252 113 G HA3 -0.289 3.641 3.960 -0.050 0.000 0.252 113 G C -0.269 174.676 174.900 0.076 0.000 1.294 113 G CA -0.724 44.425 45.100 0.082 0.000 0.912 113 G HN 0.271 nan 8.290 nan 0.000 0.574 114 L N 1.215 122.437 121.223 -0.002 0.000 2.361 114 L HA 0.505 4.815 4.340 -0.050 0.000 0.278 114 L C 1.289 178.179 176.870 0.034 0.000 1.113 114 L CA 0.334 55.172 54.840 -0.003 0.000 0.849 114 L CB 1.198 43.229 42.059 -0.046 0.000 1.155 114 L HN 0.894 nan 8.230 nan 0.000 0.452 115 R N 1.173 121.709 120.500 0.061 0.000 2.890 115 R HA 0.239 4.549 4.340 -0.050 0.000 0.101 115 R C -0.279 176.052 176.300 0.052 0.000 1.054 115 R CA -0.346 55.785 56.100 0.051 0.000 0.858 115 R CB 0.498 30.830 30.300 0.053 0.000 0.757 115 R HN 0.526 nan 8.270 nan 0.000 0.370 116 T N 2.040 116.628 114.554 0.055 0.000 2.870 116 T HA 0.256 4.577 4.350 -0.050 0.000 0.300 116 T C -0.051 174.693 174.700 0.074 0.000 0.989 116 T CA 0.116 62.245 62.100 0.049 0.000 1.139 116 T CB 1.021 69.909 68.868 0.033 0.000 0.920 116 T HN 0.563 nan 8.240 nan 0.000 0.537 117 T N -1.097 113.501 114.554 0.073 0.000 2.864 117 T HA 0.641 4.961 4.350 -0.050 0.000 0.289 117 T C -0.447 174.323 174.700 0.117 0.000 1.082 117 T CA -0.917 61.241 62.100 0.096 0.000 1.009 117 T CB 0.985 69.899 68.868 0.077 0.000 1.234 117 T HN 0.270 nan 8.240 nan 0.000 0.526 118 V N 1.762 121.760 119.914 0.141 0.000 2.465 118 V HA 0.451 4.541 4.120 -0.050 0.000 0.279 118 V C 0.117 176.279 176.094 0.113 0.000 1.045 118 V CA -0.515 61.893 62.300 0.180 0.000 0.938 118 V CB 1.010 32.951 31.823 0.196 0.000 0.986 118 V HN 0.979 nan 8.190 nan 0.000 0.467 119 Q N 6.701 126.569 119.800 0.114 0.000 2.368 119 Q HA 0.445 4.756 4.340 -0.050 0.000 0.256 119 Q C -2.457 173.559 176.000 0.026 0.000 0.980 119 Q CA -1.336 54.506 55.803 0.066 0.000 0.887 119 Q CB 1.402 30.179 28.738 0.065 0.000 1.221 119 Q HN 0.557 nan 8.270 nan 0.000 0.458 120 P HA 0.198 nan 4.420 nan 0.000 0.273 120 P C -0.019 177.247 177.300 -0.056 0.000 1.250 120 P CA -0.348 62.718 63.100 -0.057 0.000 0.793 120 P CB 0.569 32.243 31.700 -0.043 0.000 1.011 121 G N 0.625 109.368 108.800 -0.094 0.000 2.583 121 G HA2 0.168 4.098 3.960 -0.050 0.000 0.275 121 G HA3 0.168 4.098 3.960 -0.050 0.000 0.275 121 G C -1.619 173.243 174.900 -0.064 0.000 1.342 121 G CA -0.716 44.340 45.100 -0.075 0.000 1.030 121 G HN 0.326 nan 8.290 nan 0.000 0.520 122 P HA -0.046 nan 4.420 nan 0.000 0.225 122 P C 1.907 179.170 177.300 -0.062 0.000 1.148 122 P CA -0.012 63.062 63.100 -0.043 0.000 0.779 122 P CB 0.096 31.774 31.700 -0.037 0.000 0.780 123 L N -0.057 121.107 121.223 -0.099 0.000 2.261 123 L HA -0.086 4.224 4.340 -0.050 0.000 0.216 123 L C 2.019 178.796 176.870 -0.155 0.000 1.114 123 L CA 1.692 56.449 54.840 -0.137 0.000 0.777 123 L CB -1.303 40.645 42.059 -0.186 0.000 0.910 123 L HN -0.084 nan 8.230 nan 0.000 0.440 124 A N -0.885 121.863 122.820 -0.119 0.000 2.168 124 A HA 0.204 4.494 4.320 -0.050 0.000 0.215 124 A C 2.207 179.874 177.584 0.138 0.000 1.152 124 A CA 1.013 53.043 52.037 -0.013 0.000 0.716 124 A CB -0.732 18.309 19.000 0.069 0.000 0.794 124 A HN 0.520 nan 8.150 nan 0.000 0.465 125 A N -0.656 122.195 122.820 0.050 0.000 2.275 125 A HA 0.253 4.543 4.320 -0.050 0.000 0.212 125 A C 0.568 178.170 177.584 0.031 0.000 1.201 125 A CA -0.094 51.976 52.037 0.055 0.000 0.843 125 A CB 0.063 19.078 19.000 0.024 0.000 0.873 125 A HN 0.390 nan 8.150 nan 0.000 0.492 126 E N -0.505 119.697 120.200 0.004 0.000 2.250 126 E HA 0.552 4.873 4.350 -0.050 0.000 0.269 126 E C 0.578 177.146 176.600 -0.052 0.000 1.018 126 E CA -0.561 55.809 56.400 -0.049 0.000 0.873 126 E CB 1.183 30.830 29.700 -0.088 0.000 1.134 126 E HN 0.245 nan 8.360 nan 0.000 0.403 127 L N 0.109 121.223 121.223 -0.183 0.000 5.712 127 L HA -0.403 3.907 4.340 -0.050 0.000 0.053 127 L C 1.648 178.495 176.870 -0.040 0.000 2.787 127 L CA 1.524 56.139 54.840 -0.376 0.000 1.527 127 L CB -1.131 40.704 42.059 -0.373 0.000 2.908 127 L HN 0.532 nan 8.230 nan 0.000 0.994 128 E N 0.524 120.824 120.200 0.167 0.000 2.204 128 E HA -0.103 4.217 4.350 -0.050 0.000 0.195 128 E C 1.847 178.545 176.600 0.164 0.000 0.990 128 E CA 1.408 57.947 56.400 0.232 0.000 0.821 128 E CB -0.317 29.550 29.700 0.278 0.000 0.750 128 E HN 0.745 nan 8.360 nan 0.000 0.477 129 G N 0.522 109.498 108.800 0.293 0.000 2.712 129 G HA2 -0.045 3.885 3.960 -0.050 0.000 0.212 129 G HA3 -0.045 3.885 3.960 -0.050 0.000 0.212 129 G C 1.532 176.506 174.900 0.123 0.000 1.142 129 G CA 0.550 45.810 45.100 0.267 0.000 0.789 129 G HN 0.352 nan 8.290 nan 0.000 0.535 130 G N 2.074 110.923 108.800 0.081 0.000 2.545 130 G HA2 -0.165 3.765 3.960 -0.050 0.000 0.217 130 G HA3 -0.165 3.765 3.960 -0.050 0.000 0.217 130 G C 0.295 175.219 174.900 0.040 0.000 1.218 130 G CA 1.301 46.428 45.100 0.045 0.000 0.787 130 G HN 0.483 nan 8.290 nan 0.000 0.571 131 P HA 0.205 nan 4.420 nan 0.000 0.257 131 P C -0.044 177.263 177.300 0.012 0.000 1.281 131 P CA 0.132 63.246 63.100 0.024 0.000 0.826 131 P CB 0.400 32.114 31.700 0.024 0.000 1.237 132 R N 1.063 121.571 120.500 0.014 0.000 2.644 132 R HA 0.241 4.551 4.340 -0.050 0.000 0.271 132 R C -1.946 174.378 176.300 0.040 0.000 1.687 132 R CA -1.271 54.828 56.100 -0.001 0.000 1.655 132 R CB 0.952 31.203 30.300 -0.082 0.000 1.285 132 R HN 0.021 nan 8.270 nan 0.000 0.643 133 P HA -0.123 nan 4.420 nan 0.000 0.226 133 P C 0.923 178.260 177.300 0.061 0.000 1.153 133 P CA 1.238 64.373 63.100 0.058 0.000 0.777 133 P CB 0.370 32.094 31.700 0.040 0.000 0.794 134 T N -5.807 108.773 114.554 0.044 0.000 3.054 134 T HA 0.060 4.380 4.350 -0.050 0.000 0.255 134 T C 1.633 176.329 174.700 -0.008 0.000 1.035 134 T CA 0.015 62.131 62.100 0.026 0.000 0.941 134 T CB -0.927 67.949 68.868 0.014 0.000 1.026 134 T HN 0.027 nan 8.240 nan 0.000 0.533 135 H N 1.291 120.286 119.070 -0.125 0.000 2.267 135 H HA 0.001 4.527 4.556 -0.050 0.000 0.297 135 H C 1.285 176.435 175.328 -0.296 0.000 1.080 135 H CA 1.844 57.719 56.048 -0.288 0.000 1.278 135 H CB -0.633 28.837 29.762 -0.485 0.000 1.365 135 H HN 0.393 nan 8.280 nan 0.000 0.489 136 F N 0.316 120.158 119.950 -0.180 0.000 2.325 136 F HA 0.061 4.559 4.527 -0.048 0.000 0.299 136 F C 2.731 178.434 175.800 -0.160 0.000 1.090 136 F CA 0.849 58.713 58.000 -0.226 0.000 1.392 136 F CB -0.908 38.037 39.000 -0.091 0.000 1.053 136 F HN 0.362 nan 8.300 nan 0.000 0.521 137 A N 0.521 123.376 122.820 0.058 0.000 1.892 137 A HA -0.147 4.143 4.320 -0.050 0.000 0.218 137 A C 2.634 180.221 177.584 0.005 0.000 1.188 137 A CA 2.012 54.069 52.037 0.034 0.000 0.631 137 A CB -1.586 17.435 19.000 0.036 0.000 0.822 137 A HN 0.398 nan 8.150 nan 0.000 0.447 138 G N -0.743 108.018 108.800 -0.064 0.000 2.440 138 G HA2 -0.130 3.800 3.960 -0.050 0.000 0.218 138 G HA3 -0.130 3.800 3.960 -0.050 0.000 0.218 138 G C 1.528 176.402 174.900 -0.042 0.000 1.154 138 G CA 1.319 46.383 45.100 -0.060 0.000 0.767 138 G HN 0.344 nan 8.290 nan 0.000 0.552 139 V N 0.964 120.784 119.914 -0.156 0.000 2.307 139 V HA -0.089 4.001 4.120 -0.050 0.000 0.245 139 V C 2.898 179.010 176.094 0.030 0.000 1.045 139 V CA 1.355 63.608 62.300 -0.078 0.000 1.024 139 V CB -0.404 31.341 31.823 -0.130 0.000 0.651 139 V HN 0.324 nan 8.190 nan 0.000 0.449 140 L N -0.439 120.802 121.223 0.030 0.000 2.093 140 L HA -0.142 4.168 4.340 -0.050 0.000 0.208 140 L C 2.609 179.535 176.870 0.093 0.000 1.085 140 L CA 1.796 56.657 54.840 0.036 0.000 0.755 140 L CB -1.153 40.906 42.059 -0.001 0.000 0.904 140 L HN 0.384 nan 8.230 nan 0.000 0.435 141 T N -0.377 114.245 114.554 0.113 0.000 2.674 141 T HA -0.199 4.121 4.350 -0.050 0.000 0.265 141 T C 1.928 176.739 174.700 0.185 0.000 1.039 141 T CA 1.479 63.675 62.100 0.161 0.000 1.150 141 T CB -0.305 68.670 68.868 0.178 0.000 0.864 141 T HN 0.112 nan 8.240 nan 0.000 0.427 142 V N 1.163 121.204 119.914 0.213 0.000 2.515 142 V HA -0.108 3.982 4.120 -0.050 0.000 0.250 142 V C 2.443 178.652 176.094 0.190 0.000 1.058 142 V CA 1.322 63.763 62.300 0.234 0.000 1.064 142 V CB -0.341 31.686 31.823 0.341 0.000 0.675 142 V HN 0.337 nan 8.190 nan 0.000 0.461 143 V N -0.204 119.821 119.914 0.186 0.000 2.427 143 V HA -0.176 3.914 4.120 -0.050 0.000 0.248 143 V C 2.383 178.577 176.094 0.167 0.000 1.051 143 V CA 1.915 64.340 62.300 0.209 0.000 1.048 143 V CB -0.531 31.430 31.823 0.230 0.000 0.666 143 V HN 0.574 nan 8.190 nan 0.000 0.456 144 L N 0.390 121.700 121.223 0.146 0.000 2.012 144 L HA -0.189 4.121 4.340 -0.050 0.000 0.210 144 L C 2.371 179.305 176.870 0.108 0.000 1.073 144 L CA 2.030 56.955 54.840 0.142 0.000 0.748 144 L CB -0.720 41.447 42.059 0.180 0.000 0.891 144 L HN 0.217 nan 8.230 nan 0.000 0.431 145 K N -0.788 119.669 120.400 0.095 0.000 2.026 145 K HA -0.142 4.148 4.320 -0.050 0.000 0.208 145 K C 2.100 178.733 176.600 0.055 0.000 1.048 145 K CA 1.719 58.035 56.287 0.047 0.000 0.929 145 K CB -0.357 32.143 32.500 -0.001 0.000 0.713 145 K HN 0.323 nan 8.250 nan 0.000 0.439 146 L N 0.909 122.191 121.223 0.098 0.000 2.042 146 L HA -0.222 4.088 4.340 -0.050 0.000 0.210 146 L C 2.313 179.234 176.870 0.085 0.000 1.076 146 L CA 1.192 56.111 54.840 0.131 0.000 0.749 146 L CB -0.469 41.697 42.059 0.178 0.000 0.893 146 L HN 0.197 nan 8.230 nan 0.000 0.432 147 L N -0.936 120.341 121.223 0.091 0.000 2.083 147 L HA -0.213 4.097 4.340 -0.050 0.000 0.209 147 L C 2.798 179.682 176.870 0.024 0.000 1.083 147 L CA 0.947 55.825 54.840 0.064 0.000 0.752 147 L CB -0.496 41.615 42.059 0.087 0.000 0.899 147 L HN 0.362 nan 8.230 nan 0.000 0.433 148 Q N -0.246 119.566 119.800 0.020 0.000 2.123 148 Q HA -0.060 4.250 4.340 -0.050 0.000 0.199 148 Q C 2.312 178.286 176.000 -0.045 0.000 0.966 148 Q CA 1.334 57.132 55.803 -0.009 0.000 0.845 148 Q CB -0.048 28.688 28.738 -0.004 0.000 0.907 148 Q HN 0.552 nan 8.270 nan 0.000 0.439 149 I N -0.218 120.319 120.570 -0.055 0.000 2.163 149 I HA -0.208 3.933 4.170 -0.050 0.000 0.240 149 I C 2.164 178.172 176.117 -0.183 0.000 1.081 149 I CA 0.861 62.084 61.300 -0.127 0.000 1.353 149 I CB -0.101 37.821 38.000 -0.130 0.000 1.054 149 I HN -0.061 nan 8.210 nan 0.000 0.407 150 V N -0.433 119.392 119.914 -0.149 0.000 2.649 150 V HA -0.016 4.074 4.120 -0.050 0.000 0.248 150 V C 0.883 176.914 176.094 -0.106 0.000 1.054 150 V CA 0.443 62.647 62.300 -0.160 0.000 1.073 150 V CB -0.687 31.073 31.823 -0.103 0.000 0.699 150 V HN 0.427 nan 8.190 nan 0.000 0.463 151 R N -0.289 120.173 120.500 -0.064 0.000 3.188 151 R HA -0.146 4.164 4.340 -0.050 0.000 0.247 151 R C -2.329 173.951 176.300 -0.033 0.000 0.918 151 R CA 0.237 56.311 56.100 -0.043 0.000 0.629 151 R CB -1.762 28.506 30.300 -0.054 0.000 1.087 151 R HN 0.458 nan 8.270 nan 0.000 0.462 152 P HA 0.066 nan 4.420 nan 0.000 0.276 152 P C 0.001 177.307 177.300 0.008 0.000 1.252 152 P CA -0.320 62.783 63.100 0.004 0.000 0.802 152 P CB 0.683 32.403 31.700 0.034 0.000 1.035 153 D N 0.307 120.717 120.400 0.017 0.000 2.194 153 D HA -0.009 4.601 4.640 -0.050 0.000 0.204 153 D C 0.603 176.906 176.300 0.005 0.000 0.964 153 D CA 1.297 55.304 54.000 0.013 0.000 0.846 153 D CB 0.478 41.291 40.800 0.021 0.000 0.962 153 D HN 0.356 nan 8.370 nan 0.000 0.490 154 R N -0.126 120.386 120.500 0.021 0.000 2.698 154 R HA 0.547 4.857 4.340 -0.050 0.000 0.275 154 R C -1.406 174.859 176.300 -0.058 0.000 1.001 154 R CA -0.594 55.465 56.100 -0.069 0.000 0.896 154 R CB 3.327 33.573 30.300 -0.090 0.000 1.218 154 R HN -0.165 nan 8.270 nan 0.000 0.462 155 V N 3.435 123.227 119.914 -0.204 0.000 2.656 155 V HA 0.602 4.692 4.120 -0.050 0.000 0.307 155 V C -1.602 174.284 176.094 -0.345 0.000 1.051 155 V CA -0.643 61.590 62.300 -0.112 0.000 0.893 155 V CB 1.640 33.482 31.823 0.031 0.000 0.999 155 V HN 0.567 nan 8.190 nan 0.000 0.426 156 F N 6.720 126.565 119.950 -0.176 0.000 2.426 156 F HA 0.709 5.249 4.527 0.021 0.000 0.348 156 F C -0.396 175.202 175.800 -0.338 0.000 1.124 156 F CA -0.536 57.381 58.000 -0.137 0.000 1.008 156 F CB 1.504 40.453 39.000 -0.084 0.000 1.139 156 F HN 0.327 nan 8.300 nan 0.000 0.452 157 F N 0.666 120.700 119.950 0.140 0.000 2.563 157 F HA 0.666 5.151 4.527 -0.070 0.000 0.316 157 F C 0.617 176.483 175.800 0.110 0.000 1.076 157 F CA -1.286 56.782 58.000 0.114 0.000 0.921 157 F CB 1.914 40.946 39.000 0.052 0.000 1.209 157 F HN 0.516 nan 8.300 nan 0.000 0.462 158 G N 1.033 110.019 108.800 0.309 0.000 2.467 158 G HA2 0.220 4.150 3.960 -0.050 0.000 0.257 158 G HA3 0.220 4.150 3.960 -0.050 0.000 0.257 158 G C 0.407 175.433 174.900 0.210 0.000 1.227 158 G CA -0.344 44.883 45.100 0.211 0.000 0.835 158 G HN 0.836 nan 8.290 nan 0.000 0.556 159 E N 0.610 120.927 120.200 0.196 0.000 2.338 159 E HA -0.143 4.177 4.350 -0.050 0.000 0.197 159 E C 2.099 178.849 176.600 0.249 0.000 1.007 159 E CA 0.787 57.340 56.400 0.255 0.000 0.849 159 E CB 0.180 30.032 29.700 0.253 0.000 0.774 159 E HN 0.557 nan 8.360 nan 0.000 0.506 160 K N 1.729 122.236 120.400 0.179 0.000 2.020 160 K HA -0.148 4.142 4.320 -0.050 0.000 0.212 160 K C 0.400 177.111 176.600 0.186 0.000 1.050 160 K CA 1.411 57.789 56.287 0.152 0.000 0.929 160 K CB 0.052 32.624 32.500 0.119 0.000 0.714 160 K HN -0.089 nan 8.250 nan 0.000 0.443 161 D N 0.634 121.153 120.400 0.198 0.000 2.563 161 D HA -0.016 4.594 4.640 -0.050 0.000 0.222 161 D C 0.049 176.468 176.300 0.198 0.000 1.145 161 D CA -0.058 54.069 54.000 0.211 0.000 1.001 161 D CB 0.123 41.051 40.800 0.214 0.000 1.049 161 D HN 0.259 nan 8.370 nan 0.000 0.515 162 Y N 1.837 122.189 120.300 0.087 0.000 2.220 162 Y HA -0.214 4.308 4.550 -0.047 0.000 0.291 162 Y C 2.482 178.379 175.900 -0.005 0.000 1.129 162 Y CA 1.665 59.791 58.100 0.042 0.000 1.161 162 Y CB 0.270 38.754 38.460 0.040 0.000 0.997 162 Y HN 0.214 nan 8.280 nan 0.000 0.522 163 Q N 0.105 119.973 119.800 0.113 0.000 2.061 163 Q HA -0.337 3.973 4.340 -0.050 0.000 0.204 163 Q C 2.414 178.253 176.000 -0.269 0.000 0.984 163 Q CA 2.166 57.917 55.803 -0.087 0.000 0.846 163 Q CB -0.288 28.449 28.738 -0.002 0.000 0.902 163 Q HN 0.678 nan 8.270 nan 0.000 0.421 164 Q N -0.063 119.704 119.800 -0.054 0.000 2.077 164 Q HA -0.234 4.076 4.340 -0.050 0.000 0.206 164 Q C 2.150 177.974 176.000 -0.293 0.000 0.989 164 Q CA 1.743 57.509 55.803 -0.062 0.000 0.853 164 Q CB -0.226 28.602 28.738 0.150 0.000 0.907 164 Q HN 0.457 nan 8.270 nan 0.000 0.418 165 L N 0.013 121.061 121.223 -0.291 0.000 2.046 165 L HA -0.139 4.171 4.340 -0.050 0.000 0.208 165 L C 2.168 178.800 176.870 -0.396 0.000 1.077 165 L CA 1.491 56.114 54.840 -0.361 0.000 0.747 165 L CB -0.609 41.287 42.059 -0.272 0.000 0.896 165 L HN 0.128 nan 8.230 nan 0.000 0.432 166 V N -0.270 119.372 119.914 -0.454 0.000 2.295 166 V HA -0.313 3.777 4.120 -0.050 0.000 0.246 166 V C 2.623 178.519 176.094 -0.329 0.000 1.049 166 V CA 2.089 64.152 62.300 -0.396 0.000 1.024 166 V CB -0.613 30.973 31.823 -0.396 0.000 0.648 166 V HN 0.453 nan 8.190 nan 0.000 0.447 167 L N -0.725 120.276 121.223 -0.370 0.000 2.042 167 L HA -0.227 4.083 4.340 -0.050 0.000 0.210 167 L C 2.348 179.035 176.870 -0.304 0.000 1.076 167 L CA 1.738 56.366 54.840 -0.353 0.000 0.749 167 L CB -0.497 41.286 42.059 -0.459 0.000 0.893 167 L HN 0.285 nan 8.230 nan 0.000 0.432 168 I N -0.789 119.577 120.570 -0.341 0.000 2.226 168 I HA -0.291 3.849 4.170 -0.050 0.000 0.245 168 I C 2.723 178.702 176.117 -0.231 0.000 1.100 168 I CA 1.202 62.310 61.300 -0.321 0.000 1.374 168 I CB -0.332 37.350 38.000 -0.531 0.000 1.057 168 I HN 0.165 nan 8.210 nan 0.000 0.413 169 R N 0.430 120.794 120.500 -0.226 0.000 2.091 169 R HA -0.224 4.086 4.340 -0.050 0.000 0.238 169 R C 2.303 178.504 176.300 -0.165 0.000 1.136 169 R CA 1.554 57.553 56.100 -0.168 0.000 0.959 169 R CB -0.443 29.757 30.300 -0.166 0.000 0.856 169 R HN 0.540 nan 8.270 nan 0.000 0.437 170 Q N 0.440 120.121 119.800 -0.199 0.000 2.050 170 Q HA -0.169 4.141 4.340 -0.050 0.000 0.202 170 Q C 2.254 178.101 176.000 -0.254 0.000 0.980 170 Q CA 1.192 56.873 55.803 -0.203 0.000 0.840 170 Q CB -0.251 28.358 28.738 -0.215 0.000 0.898 170 Q HN 0.198 nan 8.270 nan 0.000 0.424 171 L N 0.477 121.527 121.223 -0.289 0.000 1.990 171 L HA -0.210 4.100 4.340 -0.050 0.000 0.213 171 L C 2.175 178.884 176.870 -0.269 0.000 1.072 171 L CA 1.674 56.287 54.840 -0.379 0.000 0.755 171 L CB -0.622 41.283 42.059 -0.256 0.000 0.889 171 L HN -0.008 nan 8.230 nan 0.000 0.432 172 V N 0.010 119.840 119.914 -0.140 0.000 2.343 172 V HA -0.278 3.813 4.120 -0.050 0.000 0.247 172 V C 2.772 178.843 176.094 -0.039 0.000 1.051 172 V CA 1.665 63.933 62.300 -0.053 0.000 1.036 172 V CB -1.246 30.554 31.823 -0.039 0.000 0.654 172 V HN 0.664 nan 8.190 nan 0.000 0.451 173 A N 0.021 122.797 122.820 -0.074 0.000 1.855 173 A HA -0.218 4.072 4.320 -0.050 0.000 0.215 173 A C 1.968 179.534 177.584 -0.030 0.000 1.191 173 A CA 1.967 53.973 52.037 -0.051 0.000 0.613 173 A CB -0.607 18.352 19.000 -0.068 0.000 0.829 173 A HN 0.540 nan 8.150 nan 0.000 0.442 174 D N -1.042 119.306 120.400 -0.087 0.000 2.224 174 D HA -0.035 4.575 4.640 -0.050 0.000 0.205 174 D C 0.830 177.237 176.300 0.178 0.000 0.965 174 D CA 0.821 54.794 54.000 -0.045 0.000 0.852 174 D CB -0.214 40.466 40.800 -0.199 0.000 0.947 174 D HN 0.414 nan 8.370 nan 0.000 0.494 175 F N 0.142 120.080 119.950 -0.019 0.000 2.664 175 F HA 0.170 4.667 4.527 -0.049 0.000 0.303 175 F C 0.238 176.030 175.800 -0.013 0.000 1.092 175 F CA -0.805 57.187 58.000 -0.014 0.000 1.305 175 F CB -1.093 37.901 39.000 -0.009 0.000 1.054 175 F HN -0.163 nan 8.300 nan 0.000 0.565 176 N N 0.390 119.180 118.700 0.151 0.000 2.754 176 N HA -0.216 4.494 4.740 -0.050 0.000 0.248 176 N C -0.652 174.898 175.510 0.067 0.000 1.093 176 N CA 0.167 53.264 53.050 0.078 0.000 0.699 176 N CB -1.630 36.894 38.487 0.061 0.000 1.016 176 N HN 0.174 nan 8.380 nan 0.000 0.552 177 L N -0.197 121.072 121.223 0.077 0.000 2.397 177 L HA 0.186 4.496 4.340 -0.050 0.000 0.271 177 L C 0.886 177.774 176.870 0.030 0.000 1.148 177 L CA -0.077 54.800 54.840 0.061 0.000 0.825 177 L CB 0.432 42.537 42.059 0.076 0.000 1.117 177 L HN 0.093 nan 8.230 nan 0.000 0.456 178 D N 2.928 123.340 120.400 0.021 0.000 2.767 178 D HA 0.303 4.913 4.640 -0.050 0.000 0.241 178 D C -1.039 175.263 176.300 0.004 0.000 1.187 178 D CA 0.147 54.152 54.000 0.008 0.000 0.999 178 D CB 0.469 41.271 40.800 0.003 0.000 1.042 178 D HN 0.166 nan 8.370 nan 0.000 0.510 179 V N 0.911 120.827 119.914 0.002 0.000 2.932 179 V HA 0.747 4.837 4.120 -0.050 0.000 0.307 179 V C -1.236 174.845 176.094 -0.021 0.000 1.147 179 V CA -0.807 61.490 62.300 -0.005 0.000 0.951 179 V CB 1.954 33.784 31.823 0.012 0.000 1.031 179 V HN 0.335 nan 8.190 nan 0.000 0.426 180 A N 5.600 128.393 122.820 -0.044 0.000 2.289 180 A HA 0.723 5.014 4.320 -0.050 0.000 0.298 180 A C -0.472 177.043 177.584 -0.115 0.000 1.208 180 A CA -0.351 51.643 52.037 -0.072 0.000 0.845 180 A CB 0.903 19.856 19.000 -0.078 0.000 1.125 180 A HN 1.127 nan 8.150 nan 0.000 0.517 181 V N 3.876 123.735 119.914 -0.091 0.000 2.406 181 V HA 0.278 4.368 4.120 -0.050 0.000 0.272 181 V C -0.030 175.977 176.094 -0.146 0.000 1.043 181 V CA -0.291 61.958 62.300 -0.086 0.000 0.915 181 V CB 1.207 33.014 31.823 -0.027 0.000 0.988 181 V HN 0.580 nan 8.190 nan 0.000 0.466 182 V N 4.471 124.223 119.914 -0.270 0.000 2.357 182 V HA 0.605 4.695 4.120 -0.050 0.000 0.284 182 V C 0.762 176.820 176.094 -0.060 0.000 1.018 182 V CA -0.395 61.748 62.300 -0.262 0.000 0.841 182 V CB 1.557 33.001 31.823 -0.633 0.000 0.991 182 V HN 0.946 nan 8.190 nan 0.000 0.437 183 G N 3.858 112.673 108.800 0.025 0.000 2.338 183 G HA2 0.536 4.466 3.960 -0.050 0.000 0.298 183 G HA3 0.536 4.466 3.960 -0.050 0.000 0.298 183 G C -0.687 174.294 174.900 0.135 0.000 1.140 183 G CA -0.290 44.870 45.100 0.101 0.000 0.860 183 G HN 0.538 nan 8.290 nan 0.000 0.470 184 V N 4.826 124.844 119.914 0.173 0.000 2.398 184 V HA 0.272 4.362 4.120 -0.050 0.000 0.286 184 V C -1.926 174.250 176.094 0.136 0.000 1.026 184 V CA -1.685 60.713 62.300 0.163 0.000 0.868 184 V CB 1.931 33.865 31.823 0.184 0.000 0.982 184 V HN 0.581 nan 8.190 nan 0.000 0.443 185 P HA 0.021 nan 4.420 nan 0.000 0.264 185 P C 0.133 177.486 177.300 0.088 0.000 1.183 185 P CA 0.232 63.389 63.100 0.095 0.000 0.763 185 P CB 0.115 31.859 31.700 0.074 0.000 0.807 186 T N 2.870 117.474 114.554 0.083 0.000 2.822 186 T HA 0.050 4.370 4.350 -0.050 0.000 0.288 186 T C 0.470 175.201 174.700 0.051 0.000 0.991 186 T CA 0.020 62.162 62.100 0.069 0.000 1.176 186 T CB -0.277 68.627 68.868 0.060 0.000 0.951 186 T HN 0.055 nan 8.240 nan 0.000 0.526 187 V N 6.117 126.062 119.914 0.051 0.000 2.583 187 V HA 0.346 4.436 4.120 -0.050 0.000 0.287 187 V C 0.703 176.808 176.094 0.018 0.000 1.051 187 V CA -0.272 62.051 62.300 0.040 0.000 1.010 187 V CB 0.806 32.661 31.823 0.053 0.000 0.988 187 V HN 0.743 nan 8.190 nan 0.000 0.478 188 R N 2.448 122.955 120.500 0.011 0.000 2.803 188 R HA 0.495 4.805 4.340 -0.050 0.000 0.276 188 R C -0.617 175.678 176.300 -0.008 0.000 0.978 188 R CA -0.970 55.129 56.100 -0.003 0.000 0.939 188 R CB 1.822 32.123 30.300 0.002 0.000 1.179 188 R HN 0.624 nan 8.270 nan 0.000 0.472 189 E N 0.684 120.871 120.200 -0.020 0.000 2.410 189 E HA 0.012 4.332 4.350 -0.050 0.000 0.255 189 E C 0.924 177.519 176.600 -0.009 0.000 1.194 189 E CA 0.206 56.595 56.400 -0.018 0.000 0.955 189 E CB 0.603 30.286 29.700 -0.028 0.000 0.988 189 E HN 0.762 nan 8.360 nan 0.000 0.461 190 A N 1.657 124.472 122.820 -0.008 0.000 1.978 190 A HA -0.224 4.067 4.320 -0.050 0.000 0.220 190 A C 1.427 179.008 177.584 -0.005 0.000 1.170 190 A CA 2.162 54.197 52.037 -0.004 0.000 0.636 190 A CB -0.460 18.538 19.000 -0.004 0.000 0.810 190 A HN 0.623 nan 8.150 nan 0.000 0.448 191 D N -2.527 117.868 120.400 -0.008 0.000 2.355 191 D HA 0.255 4.865 4.640 -0.050 0.000 0.218 191 D C 1.183 177.479 176.300 -0.006 0.000 1.004 191 D CA 1.193 55.188 54.000 -0.008 0.000 0.880 191 D CB -0.350 40.444 40.800 -0.010 0.000 0.911 191 D HN 0.829 nan 8.370 nan 0.000 0.528 192 G N -0.040 108.756 108.800 -0.006 0.000 2.211 192 G HA2 -0.218 3.712 3.960 -0.050 0.000 0.201 192 G HA3 -0.218 3.712 3.960 -0.050 0.000 0.201 192 G C -0.076 174.819 174.900 -0.009 0.000 0.997 192 G CA -0.070 45.028 45.100 -0.003 0.000 0.652 192 G HN 0.417 nan 8.290 nan 0.000 0.500 193 L N 2.520 123.733 121.223 -0.017 0.000 2.534 193 L HA 0.666 4.976 4.340 -0.050 0.000 0.271 193 L C 1.055 177.906 176.870 -0.032 0.000 1.178 193 L CA 0.230 55.055 54.840 -0.026 0.000 0.907 193 L CB 0.179 42.218 42.059 -0.033 0.000 1.164 193 L HN 0.964 nan 8.230 nan 0.000 0.482 194 A N 7.102 129.905 122.820 -0.029 0.000 2.546 194 A HA 0.235 4.525 4.320 -0.050 0.000 0.243 194 A C 0.513 178.051 177.584 -0.076 0.000 1.063 194 A CA -0.382 51.637 52.037 -0.030 0.000 0.757 194 A CB -0.210 18.784 19.000 -0.010 0.000 0.991 194 A HN 0.762 nan 8.150 nan 0.000 0.503 195 M N 2.154 121.691 119.600 -0.105 0.000 2.248 195 M HA 0.233 4.683 4.480 -0.050 0.000 0.345 195 M C 0.604 176.683 176.300 -0.368 0.000 1.243 195 M CA 0.911 56.052 55.300 -0.266 0.000 1.090 195 M CB 0.194 32.654 32.600 -0.234 0.000 1.683 195 M HN 0.933 nan 8.290 nan 0.000 0.450 196 S N 1.027 116.413 115.700 -0.524 0.000 2.565 196 S HA 0.317 4.757 4.470 -0.050 0.000 0.274 196 S C 0.583 175.061 174.600 -0.204 0.000 1.144 196 S CA -0.119 57.907 58.200 -0.289 0.000 0.849 196 S CB 1.033 64.200 63.200 -0.055 0.000 1.103 196 S HN 0.749 nan 8.310 nan 0.000 0.455 197 S N 2.463 118.236 115.700 0.122 0.000 2.507 197 S HA 0.051 4.491 4.470 -0.050 0.000 0.235 197 S C 1.339 175.894 174.600 -0.075 0.000 0.988 197 S CA 0.379 58.656 58.200 0.127 0.000 0.944 197 S CB -0.377 62.959 63.200 0.226 0.000 0.762 197 S HN 0.706 nan 8.310 nan 0.000 0.526 198 R N 0.790 121.277 120.500 -0.021 0.000 2.280 198 R HA 0.249 4.559 4.340 -0.050 0.000 0.195 198 R C 1.201 177.455 176.300 -0.077 0.000 0.935 198 R CA 0.291 56.398 56.100 0.012 0.000 1.033 198 R CB -0.160 30.222 30.300 0.138 0.000 0.964 198 R HN 0.366 nan 8.270 nan 0.000 0.489 199 N N 1.606 120.230 118.700 -0.125 0.000 2.289 199 N HA -0.185 4.525 4.740 -0.050 0.000 0.184 199 N C 1.548 176.959 175.510 -0.166 0.000 1.016 199 N CA 1.125 54.103 53.050 -0.119 0.000 0.872 199 N CB -0.170 38.241 38.487 -0.127 0.000 0.973 199 N HN 0.392 nan 8.380 nan 0.000 0.433 200 R N -0.295 120.016 120.500 -0.314 0.000 2.200 200 R HA -0.104 4.207 4.340 -0.050 0.000 0.234 200 R C 0.702 176.793 176.300 -0.348 0.000 1.127 200 R CA 1.142 57.010 56.100 -0.386 0.000 0.989 200 R CB -0.645 29.314 30.300 -0.568 0.000 0.869 200 R HN 0.244 nan 8.270 nan 0.000 0.459 201 Y N 1.314 121.597 120.300 -0.028 0.000 2.490 201 Y HA 0.299 4.819 4.550 -0.050 0.000 0.281 201 Y C 0.461 176.349 175.900 -0.020 0.000 1.174 201 Y CA -0.593 57.493 58.100 -0.023 0.000 1.295 201 Y CB 0.007 38.453 38.460 -0.023 0.000 1.062 201 Y HN -0.073 nan 8.280 nan 0.000 0.522 202 L N 2.190 123.452 121.223 0.065 0.000 2.281 202 L HA 0.211 4.521 4.340 -0.050 0.000 0.285 202 L C 0.182 177.066 176.870 0.023 0.000 1.074 202 L CA -0.865 53.998 54.840 0.038 0.000 0.817 202 L CB 0.440 42.502 42.059 0.006 0.000 1.168 202 L HN 0.162 nan 8.230 nan 0.000 0.434 203 D N 3.809 124.225 120.400 0.027 0.000 2.384 203 D HA 0.127 4.737 4.640 -0.050 0.000 0.244 203 D C -1.977 174.326 176.300 0.005 0.000 1.251 203 D CA -1.799 52.211 54.000 0.016 0.000 0.961 203 D CB 0.242 41.052 40.800 0.017 0.000 1.116 203 D HN 0.137 nan 8.370 nan 0.000 0.484 204 P HA -0.110 nan 4.420 nan 0.000 0.216 204 P C 1.169 178.468 177.300 -0.003 0.000 1.150 204 P CA 2.425 65.523 63.100 -0.003 0.000 0.837 204 P CB -0.104 31.595 31.700 -0.002 0.000 0.786 205 A N -0.233 122.586 122.820 -0.001 0.000 1.858 205 A HA -0.260 4.030 4.320 -0.050 0.000 0.216 205 A C 2.273 179.856 177.584 -0.002 0.000 1.190 205 A CA 1.685 53.721 52.037 -0.002 0.000 0.617 205 A CB -1.426 17.574 19.000 -0.000 0.000 0.827 205 A HN 0.165 nan 8.150 nan 0.000 0.443 206 Q N -1.203 118.597 119.800 0.001 0.000 2.135 206 Q HA -0.228 4.082 4.340 -0.050 0.000 0.204 206 Q C 2.327 178.324 176.000 -0.004 0.000 0.981 206 Q CA 1.781 57.584 55.803 0.001 0.000 0.856 206 Q CB -0.186 28.557 28.738 0.009 0.000 0.902 206 Q HN 0.573 nan 8.270 nan 0.000 0.425 207 R N 0.940 121.436 120.500 -0.006 0.000 2.075 207 R HA -0.086 4.224 4.340 -0.050 0.000 0.232 207 R C 1.938 178.231 176.300 -0.012 0.000 1.126 207 R CA 1.620 57.712 56.100 -0.012 0.000 0.963 207 R CB -0.744 29.546 30.300 -0.015 0.000 0.858 207 R HN 0.230 nan 8.270 nan 0.000 0.435 208 A N 0.491 123.305 122.820 -0.010 0.000 1.883 208 A HA -0.080 4.210 4.320 -0.050 0.000 0.217 208 A C 2.413 179.992 177.584 -0.009 0.000 1.186 208 A CA 2.008 54.039 52.037 -0.009 0.000 0.624 208 A CB -1.239 17.757 19.000 -0.007 0.000 0.822 208 A HN 0.504 nan 8.150 nan 0.000 0.444 209 A N -0.434 122.381 122.820 -0.009 0.000 2.019 209 A HA 0.220 4.510 4.320 -0.050 0.000 0.219 209 A C 2.358 179.935 177.584 -0.012 0.000 1.164 209 A CA 1.783 53.814 52.037 -0.009 0.000 0.644 209 A CB -0.823 18.173 19.000 -0.008 0.000 0.805 209 A HN 1.118 nan 8.150 nan 0.000 0.449 210 A N -0.718 122.094 122.820 -0.013 0.000 2.121 210 A HA 0.076 4.366 4.320 -0.050 0.000 0.218 210 A C 2.092 179.665 177.584 -0.017 0.000 1.154 210 A CA 1.308 53.336 52.037 -0.016 0.000 0.679 210 A CB -0.751 18.239 19.000 -0.017 0.000 0.795 210 A HN 0.700 nan 8.150 nan 0.000 0.458 211 V N -0.344 119.562 119.914 -0.015 0.000 2.759 211 V HA -0.127 3.963 4.120 -0.050 0.000 0.256 211 V C 2.599 178.686 176.094 -0.011 0.000 1.080 211 V CA 1.774 64.067 62.300 -0.013 0.000 1.101 211 V CB -0.643 31.174 31.823 -0.011 0.000 0.698 211 V HN 0.598 nan 8.190 nan 0.000 0.477 212 A N -0.174 122.638 122.820 -0.012 0.000 1.978 212 A HA -0.176 4.114 4.320 -0.050 0.000 0.220 212 A C 2.021 179.597 177.584 -0.013 0.000 1.170 212 A CA 2.098 54.128 52.037 -0.011 0.000 0.636 212 A CB -0.511 18.482 19.000 -0.012 0.000 0.810 212 A HN 0.528 nan 8.150 nan 0.000 0.448 213 L N 0.522 121.735 121.223 -0.017 0.000 1.976 213 L HA -0.195 4.115 4.340 -0.050 0.000 0.209 213 L C 3.092 179.955 176.870 -0.012 0.000 1.071 213 L CA 2.508 57.336 54.840 -0.020 0.000 0.746 213 L CB -0.859 41.183 42.059 -0.028 0.000 0.890 213 L HN 0.569 nan 8.230 nan 0.000 0.432 214 S N -0.708 114.987 115.700 -0.009 0.000 2.383 214 S HA -0.149 4.291 4.470 -0.050 0.000 0.227 214 S C 2.159 176.762 174.600 0.006 0.000 1.026 214 S CA 0.789 58.989 58.200 -0.002 0.000 0.981 214 S CB -0.821 62.378 63.200 -0.002 0.000 0.818 214 S HN 0.326 nan 8.310 nan 0.000 0.472 215 A N 2.461 125.283 122.820 0.003 0.000 1.883 215 A HA 0.164 4.454 4.320 -0.050 0.000 0.217 215 A C 2.599 180.190 177.584 0.012 0.000 1.186 215 A CA 2.128 54.169 52.037 0.006 0.000 0.624 215 A CB -1.623 17.377 19.000 -0.001 0.000 0.822 215 A HN 0.935 nan 8.150 nan 0.000 0.444 216 A N -0.361 122.462 122.820 0.005 0.000 1.877 216 A HA -0.048 4.242 4.320 -0.050 0.000 0.216 216 A C 2.200 179.791 177.584 0.012 0.000 1.186 216 A CA 1.565 53.606 52.037 0.007 0.000 0.620 216 A CB -0.622 18.377 19.000 -0.001 0.000 0.822 216 A HN 0.487 nan 8.150 nan 0.000 0.443 217 L N -0.206 121.022 121.223 0.008 0.000 2.056 217 L HA -0.155 4.155 4.340 -0.050 0.000 0.207 217 L C 3.043 179.926 176.870 0.022 0.000 1.078 217 L CA 1.868 56.711 54.840 0.006 0.000 0.749 217 L CB -1.083 40.973 42.059 -0.005 0.000 0.901 217 L HN 0.662 nan 8.230 nan 0.000 0.433 218 T N -2.454 112.127 114.554 0.044 0.000 2.821 218 T HA -0.068 4.252 4.350 -0.050 0.000 0.267 218 T C 1.987 176.792 174.700 0.175 0.000 1.046 218 T CA 0.845 63.009 62.100 0.107 0.000 1.139 218 T CB -0.306 68.627 68.868 0.110 0.000 0.871 218 T HN 0.280 nan 8.240 nan 0.000 0.454 219 A N 2.257 125.135 122.820 0.097 0.000 1.883 219 A HA 0.210 4.500 4.320 -0.050 0.000 0.217 219 A C 2.896 180.532 177.584 0.087 0.000 1.186 219 A CA 2.278 54.367 52.037 0.087 0.000 0.624 219 A CB -1.573 17.451 19.000 0.040 0.000 0.822 219 A HN 0.814 nan 8.150 nan 0.000 0.444 220 A N -0.227 122.621 122.820 0.047 0.000 1.908 220 A HA 0.077 4.367 4.320 -0.050 0.000 0.218 220 A C 2.508 180.094 177.584 0.003 0.000 1.181 220 A CA 2.411 54.462 52.037 0.022 0.000 0.627 220 A CB -1.069 17.934 19.000 0.005 0.000 0.818 220 A HN 1.188 nan 8.150 nan 0.000 0.445 221 A N -1.455 121.352 122.820 -0.021 0.000 1.972 221 A HA -0.164 4.126 4.320 -0.050 0.000 0.219 221 A C 2.001 179.453 177.584 -0.220 0.000 1.169 221 A CA 1.500 53.459 52.037 -0.129 0.000 0.635 221 A CB -0.794 18.094 19.000 -0.186 0.000 0.810 221 A HN 0.722 nan 8.150 nan 0.000 0.446 222 H N -1.071 117.994 119.070 -0.007 0.000 2.448 222 H HA 0.161 4.688 4.556 -0.049 0.000 0.292 222 H C 2.464 177.790 175.328 -0.005 0.000 1.035 222 H CA 0.964 57.009 56.048 -0.005 0.000 1.349 222 H CB -0.161 29.599 29.762 -0.004 0.000 1.425 222 H HN 0.537 nan 8.280 nan 0.000 0.539 223 A N 1.438 124.317 122.820 0.098 0.000 2.070 223 A HA -0.029 4.261 4.320 -0.050 0.000 0.220 223 A C 2.544 180.141 177.584 0.022 0.000 1.159 223 A CA 1.132 53.200 52.037 0.051 0.000 0.656 223 A CB -0.543 18.480 19.000 0.037 0.000 0.800 223 A HN 0.395 nan 8.150 nan 0.000 0.453 224 A N 0.009 122.830 122.820 0.002 0.000 2.178 224 A HA -0.040 4.250 4.320 -0.050 0.000 0.218 224 A C 2.217 179.795 177.584 -0.010 0.000 1.157 224 A CA 2.003 54.032 52.037 -0.013 0.000 0.689 224 A CB -1.252 17.726 19.000 -0.036 0.000 0.787 224 A HN 0.754 nan 8.150 nan 0.000 0.465 225 T N -2.768 111.785 114.554 -0.002 0.000 2.929 225 T HA 0.110 4.430 4.350 -0.050 0.000 0.271 225 T C 1.519 176.221 174.700 0.004 0.000 1.085 225 T CA 1.252 63.353 62.100 0.002 0.000 1.125 225 T CB -0.289 68.586 68.868 0.012 0.000 0.874 225 T HN 0.569 nan 8.240 nan 0.000 0.494 226 A N 0.769 123.593 122.820 0.007 0.000 2.307 226 A HA 0.674 4.964 4.320 -0.050 0.000 0.218 226 A C 1.266 178.852 177.584 0.003 0.000 1.228 226 A CA 0.256 52.297 52.037 0.006 0.000 0.857 226 A CB -0.702 18.303 19.000 0.009 0.000 0.897 226 A HN 1.291 nan 8.150 nan 0.000 0.495 227 G N -2.561 106.239 108.800 -0.000 0.000 2.434 227 G HA2 0.315 4.245 3.960 -0.050 0.000 0.671 227 G HA3 0.315 4.245 3.960 -0.050 0.000 0.671 227 G C 0.735 175.633 174.900 -0.003 0.000 1.280 227 G CA -0.203 44.895 45.100 -0.003 0.000 0.975 227 G HN 1.145 nan 8.290 nan 0.000 0.510 228 A N -0.926 121.892 122.820 -0.004 0.000 1.898 228 A HA 0.066 4.356 4.320 -0.050 0.000 0.216 228 A C 2.301 179.885 177.584 -0.001 0.000 1.181 228 A CA 2.695 54.730 52.037 -0.004 0.000 0.620 228 A CB -0.542 18.456 19.000 -0.005 0.000 0.819 228 A HN 1.293 nan 8.150 nan 0.000 0.442 229 Q N -0.091 119.710 119.800 0.001 0.000 2.050 229 Q HA -0.048 4.263 4.340 -0.050 0.000 0.202 229 Q C 2.072 178.075 176.000 0.005 0.000 0.980 229 Q CA 2.210 58.015 55.803 0.003 0.000 0.840 229 Q CB -0.574 28.166 28.738 0.003 0.000 0.898 229 Q HN 0.546 nan 8.270 nan 0.000 0.424 230 A N 0.438 123.260 122.820 0.005 0.000 1.883 230 A HA -0.141 4.149 4.320 -0.050 0.000 0.217 230 A C 2.316 179.905 177.584 0.008 0.000 1.186 230 A CA 2.092 54.133 52.037 0.007 0.000 0.624 230 A CB -1.345 17.660 19.000 0.008 0.000 0.822 230 A HN 0.557 nan 8.150 nan 0.000 0.444 231 A N -0.350 122.473 122.820 0.006 0.000 1.877 231 A HA -0.075 4.215 4.320 -0.050 0.000 0.216 231 A C 2.211 179.799 177.584 0.007 0.000 1.186 231 A CA 1.583 53.623 52.037 0.005 0.000 0.620 231 A CB -0.668 18.329 19.000 -0.005 0.000 0.822 231 A HN 0.479 nan 8.150 nan 0.000 0.443 232 L N -0.589 120.638 121.223 0.006 0.000 2.046 232 L HA -0.198 4.112 4.340 -0.050 0.000 0.208 232 L C 2.072 178.948 176.870 0.010 0.000 1.077 232 L CA 1.558 56.404 54.840 0.009 0.000 0.747 232 L CB -0.602 41.463 42.059 0.010 0.000 0.896 232 L HN 0.327 nan 8.230 nan 0.000 0.432 233 D N -0.125 120.280 120.400 0.009 0.000 2.149 233 D HA -0.094 4.516 4.640 -0.050 0.000 0.201 233 D C 2.221 178.527 176.300 0.009 0.000 0.972 233 D CA 1.264 55.269 54.000 0.008 0.000 0.835 233 D CB -0.028 40.776 40.800 0.007 0.000 0.966 233 D HN 0.281 nan 8.370 nan 0.000 0.476 234 A N 1.322 124.148 122.820 0.010 0.000 1.865 234 A HA -0.135 4.155 4.320 -0.050 0.000 0.217 234 A C 2.343 179.934 177.584 0.011 0.000 1.191 234 A CA 2.513 54.557 52.037 0.012 0.000 0.623 234 A CB -0.877 18.135 19.000 0.019 0.000 0.826 234 A HN 0.240 nan 8.150 nan 0.000 0.444 235 A N -0.294 122.533 122.820 0.011 0.000 1.902 235 A HA -0.177 4.113 4.320 -0.050 0.000 0.217 235 A C 2.197 179.784 177.584 0.005 0.000 1.181 235 A CA 2.263 54.305 52.037 0.008 0.000 0.623 235 A CB -0.463 18.541 19.000 0.008 0.000 0.818 235 A HN 0.532 nan 8.150 nan 0.000 0.443 236 R N 0.120 120.624 120.500 0.006 0.000 2.096 236 R HA -0.001 4.309 4.340 -0.050 0.000 0.235 236 R C 2.092 178.393 176.300 0.003 0.000 1.127 236 R CA 1.872 57.975 56.100 0.005 0.000 0.968 236 R CB -0.743 29.561 30.300 0.008 0.000 0.861 236 R HN 0.372 nan 8.270 nan 0.000 0.440 237 A N -0.168 122.655 122.820 0.004 0.000 1.933 237 A HA -0.080 4.211 4.320 -0.050 0.000 0.218 237 A C 2.281 179.865 177.584 0.000 0.000 1.175 237 A CA 1.719 53.758 52.037 0.002 0.000 0.628 237 A CB -0.591 18.411 19.000 0.003 0.000 0.814 237 A HN 0.207 nan 8.150 nan 0.000 0.444 238 V N -0.162 119.753 119.914 0.001 0.000 2.453 238 V HA -0.192 3.898 4.120 -0.050 0.000 0.247 238 V C 2.526 178.617 176.094 -0.004 0.000 1.048 238 V CA 1.722 64.021 62.300 -0.001 0.000 1.049 238 V CB -0.653 31.170 31.823 0.000 0.000 0.672 238 V HN 0.549 nan 8.190 nan 0.000 0.457 239 L N -0.269 120.951 121.223 -0.005 0.000 2.027 239 L HA -0.163 4.147 4.340 -0.050 0.000 0.206 239 L C 2.350 179.215 176.870 -0.008 0.000 1.074 239 L CA 1.571 56.405 54.840 -0.009 0.000 0.745 239 L CB -0.773 41.279 42.059 -0.012 0.000 0.898 239 L HN 0.291 nan 8.230 nan 0.000 0.433 240 D N 0.349 120.746 120.400 -0.005 0.000 2.182 240 D HA -0.180 4.431 4.640 -0.050 0.000 0.201 240 D C 2.087 178.385 176.300 -0.004 0.000 0.986 240 D CA 1.474 55.472 54.000 -0.004 0.000 0.847 240 D CB -0.056 40.744 40.800 -0.001 0.000 0.942 240 D HN 0.349 nan 8.370 nan 0.000 0.467 241 A N 0.042 122.860 122.820 -0.004 0.000 2.167 241 A HA 0.343 4.633 4.320 -0.050 0.000 0.214 241 A C 1.205 178.786 177.584 -0.005 0.000 1.151 241 A CA 0.588 52.623 52.037 -0.004 0.000 0.735 241 A CB -0.061 18.937 19.000 -0.004 0.000 0.802 241 A HN 0.180 nan 8.150 nan 0.000 0.467 242 A N 1.555 124.371 122.820 -0.006 0.000 2.301 242 A HA 0.593 4.883 4.320 -0.050 0.000 0.298 242 A C -2.498 175.082 177.584 -0.007 0.000 1.185 242 A CA -1.685 50.347 52.037 -0.007 0.000 0.830 242 A CB 0.138 19.132 19.000 -0.009 0.000 1.112 242 A HN 0.228 nan 8.150 nan 0.000 0.508 243 P HA 0.282 nan 4.420 nan 0.000 0.276 243 P C 0.704 178.000 177.300 -0.006 0.000 1.235 243 P CA 1.098 64.195 63.100 -0.006 0.000 0.772 243 P CB 0.991 32.688 31.700 -0.005 0.000 0.871 244 G N 2.019 110.815 108.800 -0.006 0.000 2.176 244 G HA2 -0.184 3.746 3.960 -0.050 0.000 0.252 244 G HA3 -0.184 3.746 3.960 -0.050 0.000 0.252 244 G C -0.139 174.755 174.900 -0.009 0.000 1.024 244 G CA -0.163 44.933 45.100 -0.007 0.000 0.755 244 G HN 0.518 nan 8.290 nan 0.000 0.507 245 V N 0.781 120.688 119.914 -0.011 0.000 2.294 245 V HA 0.697 4.787 4.120 -0.050 0.000 0.272 245 V C 0.712 176.796 176.094 -0.018 0.000 1.027 245 V CA -0.272 62.018 62.300 -0.016 0.000 0.823 245 V CB 1.210 33.022 31.823 -0.018 0.000 1.030 245 V HN 1.041 nan 8.190 nan 0.000 0.457 246 A N 5.549 128.357 122.820 -0.020 0.000 2.279 246 A HA 0.618 4.909 4.320 -0.050 0.000 0.306 246 A C -0.093 177.471 177.584 -0.033 0.000 1.300 246 A CA -0.328 51.697 52.037 -0.020 0.000 0.925 246 A CB 0.416 19.406 19.000 -0.016 0.000 1.152 246 A HN 0.611 nan 8.150 nan 0.000 0.544 247 V N 3.875 123.771 119.914 -0.031 0.000 2.479 247 V HA 0.002 4.093 4.120 -0.050 0.000 0.281 247 V C 1.239 177.309 176.094 -0.041 0.000 1.031 247 V CA 0.170 62.442 62.300 -0.047 0.000 1.038 247 V CB 0.869 32.674 31.823 -0.030 0.000 0.981 247 V HN 1.062 nan 8.190 nan 0.000 0.478 248 D N 3.703 124.052 120.400 -0.085 0.000 2.092 248 D HA -0.029 4.581 4.640 -0.050 0.000 0.203 248 D C 0.202 176.523 176.300 0.035 0.000 0.978 248 D CA 1.631 55.601 54.000 -0.051 0.000 0.861 248 D CB 0.231 40.949 40.800 -0.136 0.000 1.005 248 D HN 0.641 nan 8.370 nan 0.000 0.450 249 Y N -1.399 118.907 120.300 0.010 0.000 2.553 249 Y HA 0.624 5.143 4.550 -0.051 0.000 0.347 249 Y C -1.544 174.360 175.900 0.008 0.000 1.019 249 Y CA -1.684 56.422 58.100 0.010 0.000 1.032 249 Y CB 1.158 39.627 38.460 0.014 0.000 1.284 249 Y HN -0.090 nan 8.280 nan 0.000 0.466 250 L N 2.475 123.840 121.223 0.237 0.000 2.491 250 L HA 0.616 4.926 4.340 -0.050 0.000 0.267 250 L C -1.628 175.337 176.870 0.157 0.000 0.971 250 L CA -0.233 54.704 54.840 0.162 0.000 0.857 250 L CB 1.772 43.868 42.059 0.063 0.000 1.226 250 L HN 0.880 nan 8.230 nan 0.000 0.408 251 E N 4.235 124.535 120.200 0.167 0.000 2.308 251 E HA 0.453 4.773 4.350 -0.050 0.000 0.275 251 E C -1.767 174.859 176.600 0.044 0.000 0.890 251 E CA -0.998 55.451 56.400 0.080 0.000 0.754 251 E CB 3.007 32.725 29.700 0.030 0.000 1.207 251 E HN 0.427 nan 8.360 nan 0.000 0.426 252 L N 3.286 124.519 121.223 0.016 0.000 2.280 252 L HA 0.440 4.750 4.340 -0.050 0.000 0.287 252 L C -0.761 176.104 176.870 -0.009 0.000 1.023 252 L CA 0.020 54.858 54.840 -0.002 0.000 0.819 252 L CB 0.483 42.540 42.059 -0.004 0.000 1.212 252 L HN 0.464 nan 8.230 nan 0.000 0.420 253 R N 2.412 122.903 120.500 -0.014 0.000 2.912 253 R HA 0.351 4.661 4.340 -0.050 0.000 0.262 253 R C -1.111 175.185 176.300 -0.007 0.000 1.057 253 R CA -1.188 54.905 56.100 -0.011 0.000 0.981 253 R CB 1.379 31.674 30.300 -0.007 0.000 1.201 253 R HN 0.651 nan 8.270 nan 0.000 0.484 254 D N 0.499 120.898 120.400 -0.002 0.000 2.406 254 D HA -0.072 4.538 4.640 -0.050 0.000 0.234 254 D C 1.346 177.667 176.300 0.036 0.000 1.196 254 D CA 0.005 54.009 54.000 0.007 0.000 0.881 254 D CB 0.705 41.506 40.800 0.002 0.000 1.205 254 D HN 0.435 nan 8.370 nan 0.000 0.453 255 I N 0.284 120.884 120.570 0.050 0.000 2.454 255 I HA 0.116 4.256 4.170 -0.050 0.000 0.254 255 I C 1.948 178.171 176.117 0.177 0.000 1.156 255 I CA 1.243 62.618 61.300 0.125 0.000 1.433 255 I CB -0.724 37.340 38.000 0.108 0.000 1.082 255 I HN 0.382 nan 8.210 nan 0.000 0.432 256 G N 0.707 109.548 108.800 0.069 0.000 2.985 256 G HA2 0.253 4.183 3.960 -0.050 0.000 0.209 256 G HA3 0.253 4.183 3.960 -0.050 0.000 0.209 256 G C 1.038 175.937 174.900 -0.002 0.000 1.165 256 G CA 0.097 45.202 45.100 0.009 0.000 0.776 256 G HN 0.511 nan 8.290 nan 0.000 0.541 257 L N -1.428 119.820 121.223 0.042 0.000 4.312 257 L HA -0.209 4.101 4.340 -0.050 0.000 0.427 257 L C 1.424 178.276 176.870 -0.031 0.000 1.149 257 L CA 0.220 55.068 54.840 0.013 0.000 0.978 257 L CB -2.056 40.013 42.059 0.015 0.000 1.963 257 L HN 0.322 nan 8.230 nan 0.000 0.970 258 G N -0.134 108.647 108.800 -0.032 0.000 2.671 258 G HA2 0.596 4.526 3.960 -0.050 0.000 0.275 258 G HA3 0.596 4.526 3.960 -0.050 0.000 0.275 258 G C -2.053 172.825 174.900 -0.036 0.000 1.368 258 G CA -0.396 44.677 45.100 -0.045 0.000 1.044 258 G HN 0.079 nan 8.290 nan 0.000 0.543 259 P HA 0.113 nan 4.420 nan 0.000 0.246 259 P C -0.583 176.703 177.300 -0.023 0.000 1.675 259 P CA 0.683 63.765 63.100 -0.029 0.000 0.908 259 P CB -0.606 31.076 31.700 -0.030 0.000 1.890 260 M N -0.697 118.890 119.600 -0.021 0.000 2.371 260 M HA 0.525 4.975 4.480 -0.050 0.000 0.287 260 M C -3.216 173.075 176.300 -0.015 0.000 1.149 260 M CA -2.605 52.684 55.300 -0.017 0.000 0.929 260 M CB 1.936 34.527 32.600 -0.016 0.000 1.683 260 M HN -0.312 nan 8.290 nan 0.000 0.470 261 P HA 0.279 nan 4.420 nan 0.000 0.271 261 P C -0.550 176.745 177.300 -0.010 0.000 1.218 261 P CA -0.578 62.515 63.100 -0.011 0.000 0.780 261 P CB 0.500 32.194 31.700 -0.010 0.000 0.901 262 L N 2.837 124.055 121.223 -0.010 0.000 2.578 262 L HA 0.008 4.318 4.340 -0.050 0.000 0.279 262 L C 0.872 177.736 176.870 -0.009 0.000 1.227 262 L CA 0.714 55.548 54.840 -0.009 0.000 0.900 262 L CB -0.412 41.641 42.059 -0.010 0.000 1.144 262 L HN 0.574 nan 8.230 nan 0.000 0.496 263 N N 2.750 121.445 118.700 -0.008 0.000 1.828 263 N HA 0.357 5.067 4.740 -0.050 0.000 0.179 263 N C 1.137 176.641 175.510 -0.010 0.000 1.289 263 N CA -0.037 53.008 53.050 -0.008 0.000 1.010 263 N CB -0.422 38.061 38.487 -0.007 0.000 1.248 263 N HN 0.465 nan 8.380 nan 0.000 0.352 264 G N -0.927 107.867 108.800 -0.009 0.000 2.426 264 G HA2 0.126 4.056 3.960 -0.050 0.000 0.214 264 G HA3 0.126 4.056 3.960 -0.050 0.000 0.214 264 G C -0.110 174.780 174.900 -0.016 0.000 1.156 264 G CA 0.163 45.256 45.100 -0.012 0.000 0.802 264 G HN 0.430 nan 8.290 nan 0.000 0.534 265 S N -0.173 115.519 115.700 -0.013 0.000 2.449 265 S HA 0.691 5.131 4.470 -0.050 0.000 0.310 265 S C 0.169 174.759 174.600 -0.016 0.000 1.096 265 S CA -0.276 57.914 58.200 -0.016 0.000 1.095 265 S CB 1.764 64.959 63.200 -0.008 0.000 1.007 265 S HN 0.555 nan 8.310 nan 0.000 0.474 266 G N 1.457 110.240 108.800 -0.029 0.000 3.022 266 G HA2 0.771 4.701 3.960 -0.050 0.000 0.284 266 G HA3 0.771 4.701 3.960 -0.050 0.000 0.284 266 G C -1.533 173.323 174.900 -0.072 0.000 1.375 266 G CA -0.814 44.265 45.100 -0.035 0.000 0.902 266 G HN 0.513 nan 8.290 nan 0.000 0.538 267 R N -1.029 119.416 120.500 -0.092 0.000 2.574 267 R HA 0.613 4.923 4.340 -0.050 0.000 0.288 267 R C -1.765 174.465 176.300 -0.117 0.000 1.004 267 R CA -0.631 55.357 56.100 -0.185 0.000 0.895 267 R CB 1.635 31.725 30.300 -0.350 0.000 1.191 267 R HN 0.504 nan 8.270 nan 0.000 0.444 268 L N 5.166 126.325 121.223 -0.106 0.000 2.282 268 L HA 0.629 4.939 4.340 -0.050 0.000 0.288 268 L C -1.701 175.152 176.870 -0.028 0.000 1.033 268 L CA -0.345 54.467 54.840 -0.045 0.000 0.807 268 L CB 1.266 43.305 42.059 -0.035 0.000 1.209 268 L HN 0.642 nan 8.230 nan 0.000 0.423 269 L N 5.734 126.985 121.223 0.047 0.000 2.386 269 L HA 0.768 5.078 4.340 -0.050 0.000 0.271 269 L C -0.692 176.280 176.870 0.171 0.000 0.993 269 L CA -0.584 54.332 54.840 0.127 0.000 0.819 269 L CB 2.013 44.212 42.059 0.233 0.000 1.294 269 L HN 0.414 nan 8.230 nan 0.000 0.414 270 V N 1.764 121.714 119.914 0.060 0.000 2.789 270 V HA 0.960 5.051 4.120 -0.050 0.000 0.311 270 V C -1.146 174.742 176.094 -0.343 0.000 1.073 270 V CA -0.255 61.980 62.300 -0.109 0.000 0.921 270 V CB 2.008 33.789 31.823 -0.069 0.000 1.009 270 V HN 0.876 nan 8.190 nan 0.000 0.426 271 A N 4.844 127.242 122.820 -0.702 0.000 2.356 271 A HA 1.038 5.328 4.320 -0.050 0.000 0.310 271 A C -0.486 176.890 177.584 -0.347 0.000 1.075 271 A CA 0.003 51.690 52.037 -0.584 0.000 0.746 271 A CB 1.725 20.175 19.000 -0.917 0.000 1.221 271 A HN 2.099 nan 8.150 nan 0.000 0.443 272 A N 2.120 124.824 122.820 -0.193 0.000 2.572 272 A HA 0.824 5.114 4.320 -0.050 0.000 0.295 272 A C -0.627 176.913 177.584 -0.073 0.000 1.072 272 A CA -0.707 51.259 52.037 -0.118 0.000 0.691 272 A CB 1.285 20.233 19.000 -0.088 0.000 1.291 272 A HN 0.798 nan 8.150 nan 0.000 0.404 273 R N 0.324 120.793 120.500 -0.051 0.000 2.294 273 R HA 0.595 4.905 4.340 -0.050 0.000 0.319 273 R C -1.563 174.725 176.300 -0.020 0.000 0.984 273 R CA -0.437 55.645 56.100 -0.030 0.000 0.861 273 R CB 1.257 31.542 30.300 -0.024 0.000 1.104 273 R HN 0.517 nan 8.270 nan 0.000 0.451 274 L N 3.283 124.499 121.223 -0.011 0.000 2.318 274 L HA 0.372 4.682 4.340 -0.050 0.000 0.277 274 L C 1.044 177.915 176.870 0.003 0.000 1.008 274 L CA 0.244 55.082 54.840 -0.004 0.000 0.846 274 L CB 1.613 43.672 42.059 0.000 0.000 1.220 274 L HN 0.945 nan 8.230 nan 0.000 0.423 275 G N 2.555 111.354 108.800 -0.001 0.000 2.634 275 G HA2 -0.439 3.491 3.960 -0.050 0.000 0.318 275 G HA3 -0.439 3.491 3.960 -0.050 0.000 0.318 275 G C 0.885 175.781 174.900 -0.006 0.000 1.207 275 G CA 0.878 45.977 45.100 -0.002 0.000 0.987 275 G HN 0.684 nan 8.290 nan 0.000 0.547 276 T N -2.071 112.478 114.554 -0.008 0.000 3.060 276 T HA 0.432 4.752 4.350 -0.050 0.000 0.249 276 T C 0.934 175.625 174.700 -0.016 0.000 1.079 276 T CA 1.442 63.529 62.100 -0.021 0.000 1.013 276 T CB 0.180 69.022 68.868 -0.045 0.000 0.975 276 T HN 0.722 nan 8.240 nan 0.000 0.518 277 T N 2.868 117.428 114.554 0.010 0.000 2.743 277 T HA 0.420 4.740 4.350 -0.050 0.000 0.293 277 T C -0.286 174.427 174.700 0.022 0.000 0.945 277 T CA -0.582 61.541 62.100 0.040 0.000 1.030 277 T CB 1.368 70.290 68.868 0.089 0.000 0.912 277 T HN 0.257 nan 8.240 nan 0.000 0.483 278 R N 3.826 124.339 120.500 0.020 0.000 2.207 278 R HA 0.511 4.822 4.340 -0.050 0.000 0.334 278 R C -0.870 175.433 176.300 0.003 0.000 1.013 278 R CA -0.488 55.610 56.100 -0.003 0.000 0.858 278 R CB 0.255 30.548 30.300 -0.012 0.000 1.094 278 R HN 0.576 nan 8.270 nan 0.000 0.457 279 L N 5.625 126.836 121.223 -0.020 0.000 2.331 279 L HA 0.554 4.864 4.340 -0.050 0.000 0.275 279 L C -0.502 176.339 176.870 -0.048 0.000 1.022 279 L CA -0.964 53.865 54.840 -0.018 0.000 0.812 279 L CB 1.610 43.657 42.059 -0.020 0.000 1.257 279 L HN 0.470 nan 8.230 nan 0.000 0.435 280 L N 1.416 122.625 121.223 -0.022 0.000 2.341 280 L HA 0.694 5.004 4.340 -0.050 0.000 0.267 280 L C -1.109 175.760 176.870 -0.001 0.000 1.009 280 L CA -0.562 54.264 54.840 -0.023 0.000 0.819 280 L CB 2.226 44.308 42.059 0.039 0.000 1.323 280 L HN 0.541 nan 8.230 nan 0.000 0.425 281 D N 0.485 120.885 120.400 -0.000 0.000 2.639 281 D HA 0.473 5.083 4.640 -0.050 0.000 0.271 281 D C -1.838 174.472 176.300 0.017 0.000 1.254 281 D CA -0.341 53.667 54.000 0.013 0.000 0.810 281 D CB 2.551 43.348 40.800 -0.006 0.000 1.351 281 D HN 0.700 nan 8.370 nan 0.000 0.427 282 N N 0.006 118.707 118.700 0.002 0.000 2.961 282 N HA 0.634 5.344 4.740 -0.050 0.000 0.245 282 N C -1.759 173.703 175.510 -0.081 0.000 1.404 282 N CA -0.778 52.245 53.050 -0.044 0.000 0.880 282 N CB 1.646 40.090 38.487 -0.071 0.000 1.461 282 N HN 0.409 nan 8.380 nan 0.000 0.510 283 I N -0.224 120.271 120.570 -0.125 0.000 2.841 283 I HA 0.689 4.829 4.170 -0.050 0.000 0.298 283 I C -0.921 175.105 176.117 -0.151 0.000 1.304 283 I CA -1.032 60.202 61.300 -0.110 0.000 1.019 283 I CB 2.042 40.006 38.000 -0.060 0.000 1.282 283 I HN 0.980 nan 8.210 nan 0.000 0.432 284 A N 7.402 130.143 122.820 -0.131 0.000 2.511 284 A HA 0.523 4.814 4.320 -0.050 0.000 0.242 284 A C -0.637 176.891 177.584 -0.094 0.000 1.069 284 A CA 0.236 52.204 52.037 -0.114 0.000 0.763 284 A CB 0.047 19.003 19.000 -0.074 0.000 1.001 284 A HN 0.500 nan 8.150 nan 0.000 0.498 285 I N 1.793 122.312 120.570 -0.085 0.000 2.533 285 I HA 0.314 4.454 4.170 -0.050 0.000 0.290 285 I C -0.768 175.312 176.117 -0.061 0.000 1.056 285 I CA -0.408 60.847 61.300 -0.076 0.000 1.057 285 I CB 2.020 39.982 38.000 -0.064 0.000 1.240 285 I HN 0.708 nan 8.210 nan 0.000 0.423 286 E N 5.851 126.013 120.200 -0.063 0.000 2.151 286 E HA 0.510 4.831 4.350 -0.050 0.000 0.275 286 E C -0.641 175.935 176.600 -0.040 0.000 0.936 286 E CA -0.462 55.910 56.400 -0.046 0.000 0.777 286 E CB 2.204 31.877 29.700 -0.045 0.000 1.108 286 E HN 0.277 nan 8.360 nan 0.000 0.401 287 I N 2.258 122.811 120.570 -0.028 0.000 2.359 287 I HA 0.296 4.436 4.170 -0.050 0.000 0.294 287 I C 1.374 177.481 176.117 -0.016 0.000 0.987 287 I CA -0.065 61.221 61.300 -0.022 0.000 1.225 287 I CB 0.859 38.848 38.000 -0.018 0.000 1.366 287 I HN 0.849 nan 8.210 nan 0.000 0.466 288 G N 4.145 112.937 108.800 -0.013 0.000 2.180 288 G HA2 -0.264 3.666 3.960 -0.050 0.000 0.263 288 G HA3 -0.264 3.666 3.960 -0.050 0.000 0.263 288 G C 0.482 175.377 174.900 -0.008 0.000 0.989 288 G CA 0.957 46.052 45.100 -0.008 0.000 0.692 288 G HN 0.677 nan 8.290 nan 0.000 0.526 289 T N 0.000 114.546 114.554 -0.013 0.000 3.816 289 T HA 0.000 4.320 4.350 -0.050 0.000 0.228 289 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 289 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658