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 2a84_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAXXXXXXX XXXPDDDLAQ 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 0.000 176.111 176.117 -0.011 0.000 1.063 3 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 3 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 4 P HA 0.358 nan 4.420 nan 0.000 0.269 4 P C -0.647 176.707 177.300 0.089 0.000 1.215 4 P CA -0.300 62.837 63.100 0.062 0.000 0.780 4 P CB 0.523 32.269 31.700 0.077 0.000 0.898 5 A N 1.870 124.749 122.820 0.098 0.000 2.462 5 A HA 0.385 4.337 4.320 -0.614 0.000 0.243 5 A C -0.606 177.011 177.584 0.055 0.000 1.076 5 A CA 0.079 52.110 52.037 -0.010 0.000 0.773 5 A CB -0.566 18.388 19.000 -0.076 0.000 1.010 5 A HN 0.530 nan 8.150 nan 0.000 0.493 6 F N 3.138 122.947 119.950 -0.235 0.000 2.539 6 F HA 0.465 4.623 4.527 -0.615 0.000 0.318 6 F C -0.631 174.966 175.800 -0.338 0.000 1.135 6 F CA -0.594 57.316 58.000 -0.150 0.000 0.915 6 F CB 1.561 40.555 39.000 -0.009 0.000 1.176 6 F HN 0.626 nan 8.300 nan 0.000 0.440 7 H N 6.258 124.900 119.070 -0.713 0.000 2.623 7 H HA 0.319 4.506 4.556 -0.615 0.000 0.299 7 H C -2.570 172.246 175.328 -0.852 0.000 1.052 7 H CA -1.930 53.788 56.048 -0.551 0.000 1.231 7 H CB 1.126 30.705 29.762 -0.306 0.000 1.389 7 H HN 0.342 nan 8.280 nan 0.000 0.469 8 P HA 0.049 nan 4.420 nan 0.000 0.271 8 P C 1.067 178.292 177.300 -0.125 0.000 1.218 8 P CA 0.468 63.422 63.100 -0.243 0.000 0.780 8 P CB 0.706 32.455 31.700 0.081 0.000 0.901 9 G N 0.210 108.981 108.800 -0.049 0.000 2.153 9 G HA2 -0.200 3.391 3.960 -0.614 0.000 0.252 9 G HA3 -0.200 3.391 3.960 -0.614 0.000 0.252 9 G C 0.039 174.908 174.900 -0.052 0.000 0.994 9 G CA 0.018 45.105 45.100 -0.022 0.000 0.698 9 G HN 0.550 nan 8.290 nan 0.000 0.521 10 E N -1.383 118.757 120.200 -0.100 0.000 2.392 10 E HA 0.580 4.561 4.350 -0.614 0.000 0.269 10 E C -0.344 176.208 176.600 -0.080 0.000 0.924 10 E CA -1.212 55.134 56.400 -0.090 0.000 0.784 10 E CB 1.699 31.333 29.700 -0.110 0.000 1.292 10 E HN 0.214 nan 8.360 nan 0.000 0.447 11 L N 2.196 123.385 121.223 -0.056 0.000 2.410 11 L HA 0.197 4.169 4.340 -0.614 0.000 0.273 11 L C -0.465 176.366 176.870 -0.066 0.000 1.144 11 L CA 0.315 55.133 54.840 -0.037 0.000 0.863 11 L CB 0.005 42.043 42.059 -0.035 0.000 1.140 11 L HN 0.276 nan 8.230 nan 0.000 0.463 12 N N 4.368 123.036 118.700 -0.053 0.000 2.354 12 N HA 0.413 4.784 4.740 -0.614 0.000 0.287 12 N C -1.464 173.862 175.510 -0.306 0.000 1.016 12 N CA -0.522 52.426 53.050 -0.171 0.000 0.871 12 N CB 2.363 40.823 38.487 -0.045 0.000 1.299 12 N HN 0.310 nan 8.380 nan 0.000 0.482 13 V N 3.098 122.752 119.914 -0.432 0.000 2.417 13 V HA 0.483 4.235 4.120 -0.614 0.000 0.291 13 V C -1.022 174.778 176.094 -0.491 0.000 1.024 13 V CA -0.525 61.594 62.300 -0.302 0.000 0.861 13 V CB 0.411 32.159 31.823 -0.125 0.000 0.985 13 V HN 0.533 nan 8.190 nan 0.000 0.436 14 Y N 1.639 122.033 120.300 0.156 0.000 2.512 14 Y HA 0.490 4.671 4.550 -0.615 0.000 0.348 14 Y C 0.964 177.020 175.900 0.259 0.000 0.990 14 Y CA -0.707 57.499 58.100 0.177 0.000 1.033 14 Y CB 2.539 41.090 38.460 0.153 0.000 1.259 14 Y HN 0.477 nan 8.280 nan 0.000 0.461 15 S N 0.364 116.279 115.700 0.358 0.000 2.549 15 S HA 0.329 4.431 4.470 -0.614 0.000 0.225 15 S C 0.405 175.186 174.600 0.302 0.000 1.039 15 S CA -0.019 58.328 58.200 0.245 0.000 0.942 15 S CB 0.552 63.819 63.200 0.111 0.000 0.881 15 S HN 0.658 nan 8.310 nan 0.000 0.503 16 A N 2.736 125.731 122.820 0.291 0.000 2.289 16 A HA 0.584 4.535 4.320 -0.614 0.000 0.298 16 A C -1.740 175.953 177.584 0.181 0.000 1.208 16 A CA -1.530 50.625 52.037 0.197 0.000 0.845 16 A CB 0.334 19.398 19.000 0.107 0.000 1.125 16 A HN 0.029 nan 8.150 nan 0.000 0.517 17 P HA -0.189 nan 4.420 nan 0.000 0.216 17 P C 1.721 178.915 177.300 -0.176 0.000 1.154 17 P CA 2.140 65.208 63.100 -0.052 0.000 0.865 17 P CB 0.159 31.864 31.700 0.008 0.000 0.789 18 G N -0.529 108.212 108.800 -0.099 0.000 2.432 18 G HA2 -0.242 3.349 3.960 -0.614 0.000 0.219 18 G HA3 -0.242 3.349 3.960 -0.614 0.000 0.219 18 G C 1.217 176.015 174.900 -0.170 0.000 1.135 18 G CA 0.855 45.883 45.100 -0.119 0.000 0.767 18 G HN 0.186 nan 8.290 nan 0.000 0.550 19 D N 0.195 120.494 120.400 -0.169 0.000 2.097 19 D HA -0.073 4.198 4.640 -0.614 0.000 0.197 19 D C 2.788 178.777 176.300 -0.518 0.000 0.984 19 D CA 0.664 54.503 54.000 -0.269 0.000 0.826 19 D CB -0.449 40.261 40.800 -0.150 0.000 0.973 19 D HN 0.187 nan 8.370 nan 0.000 0.460 20 V N 1.277 120.869 119.914 -0.535 0.000 2.427 20 V HA -0.199 3.552 4.120 -0.614 0.000 0.248 20 V C 2.461 178.287 176.094 -0.448 0.000 1.051 20 V CA 1.673 63.611 62.300 -0.603 0.000 1.048 20 V CB -0.761 30.621 31.823 -0.734 0.000 0.666 20 V HN 0.173 nan 8.190 nan 0.000 0.456 21 A N -0.046 122.554 122.820 -0.367 0.000 1.902 21 A HA -0.235 3.717 4.320 -0.614 0.000 0.217 21 A C 2.001 179.445 177.584 -0.234 0.000 1.181 21 A CA 1.994 53.871 52.037 -0.266 0.000 0.623 21 A CB -0.566 18.309 19.000 -0.208 0.000 0.818 21 A HN 0.525 nan 8.150 nan 0.000 0.443 22 D N -0.362 119.896 120.400 -0.238 0.000 2.117 22 D HA -0.085 4.186 4.640 -0.614 0.000 0.198 22 D C 2.089 178.252 176.300 -0.228 0.000 0.982 22 D CA 1.398 55.279 54.000 -0.198 0.000 0.828 22 D CB -0.406 40.291 40.800 -0.171 0.000 0.967 22 D HN 0.211 nan 8.370 nan 0.000 0.464 23 V N 0.541 120.265 119.914 -0.317 0.000 2.307 23 V HA -0.193 3.559 4.120 -0.614 0.000 0.245 23 V C 2.579 178.467 176.094 -0.344 0.000 1.045 23 V CA 1.750 63.841 62.300 -0.347 0.000 1.024 23 V CB -0.517 31.032 31.823 -0.456 0.000 0.651 23 V HN 0.189 nan 8.190 nan 0.000 0.449 24 S N -0.244 115.269 115.700 -0.311 0.000 2.359 24 S HA -0.284 3.818 4.470 -0.614 0.000 0.224 24 S C 2.237 176.719 174.600 -0.197 0.000 1.035 24 S CA 2.122 60.173 58.200 -0.248 0.000 1.018 24 S CB -0.354 62.720 63.200 -0.211 0.000 0.876 24 S HN 0.541 nan 8.310 nan 0.000 0.448 25 R N 0.508 120.902 120.500 -0.176 0.000 2.080 25 R HA -0.096 3.876 4.340 -0.614 0.000 0.236 25 R C 2.429 178.651 176.300 -0.129 0.000 1.137 25 R CA 1.594 57.613 56.100 -0.134 0.000 0.943 25 R CB -0.821 29.406 30.300 -0.121 0.000 0.846 25 R HN 0.473 nan 8.270 nan 0.000 0.431 26 A N 1.004 123.735 122.820 -0.148 0.000 1.908 26 A HA -0.150 3.802 4.320 -0.614 0.000 0.218 26 A C 2.241 179.742 177.584 -0.137 0.000 1.181 26 A CA 1.389 53.349 52.037 -0.130 0.000 0.627 26 A CB -0.563 18.357 19.000 -0.132 0.000 0.818 26 A HN 0.372 nan 8.150 nan 0.000 0.445 27 L N -1.241 119.862 121.223 -0.199 0.000 2.056 27 L HA -0.166 3.806 4.340 -0.614 0.000 0.207 27 L C 2.854 179.653 176.870 -0.119 0.000 1.078 27 L CA 1.382 56.105 54.840 -0.195 0.000 0.749 27 L CB -0.428 41.447 42.059 -0.306 0.000 0.901 27 L HN 0.339 nan 8.230 nan 0.000 0.433 28 R N -0.072 120.361 120.500 -0.112 0.000 2.120 28 R HA -0.122 3.850 4.340 -0.614 0.000 0.234 28 R C 2.229 178.495 176.300 -0.057 0.000 1.123 28 R CA 1.061 57.116 56.100 -0.074 0.000 0.975 28 R CB -0.366 29.891 30.300 -0.072 0.000 0.866 28 R HN 0.334 nan 8.270 nan 0.000 0.446 29 L N 0.520 121.705 121.223 -0.062 0.000 2.265 29 L HA -0.121 3.851 4.340 -0.614 0.000 0.215 29 L C 2.312 179.161 176.870 -0.036 0.000 1.117 29 L CA 1.379 56.191 54.840 -0.046 0.000 0.782 29 L CB -0.507 41.523 42.059 -0.048 0.000 0.914 29 L HN 0.352 nan 8.230 nan 0.000 0.441 30 T N -4.124 110.408 114.554 -0.038 0.000 3.129 30 T HA 0.194 4.175 4.350 -0.614 0.000 0.251 30 T C 1.431 176.122 174.700 -0.015 0.000 1.117 30 T CA 0.512 62.598 62.100 -0.023 0.000 1.034 30 T CB 0.458 69.315 68.868 -0.019 0.000 0.968 30 T HN 0.458 nan 8.240 nan 0.000 0.526 31 G N 1.560 110.348 108.800 -0.020 0.000 2.175 31 G HA2 -0.223 3.368 3.960 -0.614 0.000 0.244 31 G HA3 -0.223 3.368 3.960 -0.614 0.000 0.244 31 G C 0.105 175.000 174.900 -0.009 0.000 0.982 31 G CA -0.350 44.743 45.100 -0.012 0.000 0.641 31 G HN 0.647 nan 8.290 nan 0.000 0.527 32 R N 0.753 121.244 120.500 -0.015 0.000 2.298 32 R HA 0.450 4.422 4.340 -0.614 0.000 0.310 32 R C 0.655 176.946 176.300 -0.015 0.000 1.068 32 R CA -0.423 55.672 56.100 -0.010 0.000 0.957 32 R CB 0.670 30.962 30.300 -0.013 0.000 1.003 32 R HN 0.279 nan 8.270 nan 0.000 0.454 33 R N 1.362 121.863 120.500 0.001 0.000 2.539 33 R HA 0.229 4.201 4.340 -0.614 0.000 0.275 33 R C -0.342 175.964 176.300 0.009 0.000 1.077 33 R CA -0.350 55.754 56.100 0.007 0.000 1.097 33 R CB 0.984 31.299 30.300 0.025 0.000 1.018 33 R HN 0.257 nan 8.270 nan 0.000 0.483 34 V N 4.565 124.483 119.914 0.007 0.000 2.435 34 V HA 0.354 4.105 4.120 -0.614 0.000 0.290 34 V C -0.101 176.024 176.094 0.051 0.000 1.030 34 V CA -0.594 61.709 62.300 0.006 0.000 0.881 34 V CB 1.635 33.440 31.823 -0.030 0.000 0.983 34 V HN 0.620 nan 8.190 nan 0.000 0.445 35 M N 5.538 125.183 119.600 0.075 0.000 2.456 35 M HA 0.584 4.696 4.480 -0.614 0.000 0.324 35 M C -1.020 175.357 176.300 0.128 0.000 1.124 35 M CA -0.802 54.598 55.300 0.167 0.000 0.959 35 M CB 1.728 34.423 32.600 0.158 0.000 1.692 35 M HN 0.497 nan 8.290 nan 0.000 0.444 36 L N 3.415 124.747 121.223 0.182 0.000 2.362 36 L HA 0.693 4.665 4.340 -0.614 0.000 0.275 36 L C -1.324 175.617 176.870 0.117 0.000 0.998 36 L CA -0.459 54.448 54.840 0.110 0.000 0.820 36 L CB 1.743 43.845 42.059 0.072 0.000 1.270 36 L HN 0.460 nan 8.230 nan 0.000 0.415 37 V N 6.719 126.657 119.914 0.040 0.000 2.305 37 V HA 0.440 4.192 4.120 -0.614 0.000 0.275 37 V C -2.289 173.786 176.094 -0.032 0.000 1.020 37 V CA -1.327 60.962 62.300 -0.019 0.000 0.811 37 V CB 1.225 33.026 31.823 -0.038 0.000 1.031 37 V HN 0.702 nan 8.190 nan 0.000 0.439 38 P HA 0.411 nan 4.420 nan 0.000 0.281 38 P C -0.128 177.203 177.300 0.051 0.000 1.252 38 P CA 0.214 63.324 63.100 0.017 0.000 0.778 38 P CB 0.995 32.730 31.700 0.059 0.000 0.895 39 T N -0.624 113.967 114.554 0.063 0.000 2.841 39 T HA 0.510 4.491 4.350 -0.614 0.000 0.296 39 T C 0.279 175.003 174.700 0.040 0.000 1.166 39 T CA -0.829 61.292 62.100 0.036 0.000 1.007 39 T CB 1.032 69.812 68.868 -0.146 0.000 1.253 39 T HN 0.141 nan 8.240 nan 0.000 0.511 40 M N 1.448 121.061 119.600 0.021 0.000 2.560 40 M HA 0.382 4.494 4.480 -0.614 0.000 0.297 40 M C 1.246 177.514 176.300 -0.054 0.000 1.201 40 M CA 0.121 55.425 55.300 0.008 0.000 0.973 40 M CB -0.310 32.318 32.600 0.048 0.000 1.401 40 M HN 1.227 nan 8.290 nan 0.000 0.497 41 G N 1.395 110.107 108.800 -0.147 0.000 2.598 41 G HA2 -0.115 3.476 3.960 -0.614 0.000 0.244 41 G HA3 -0.115 3.476 3.960 -0.614 0.000 0.244 41 G C 0.231 175.024 174.900 -0.178 0.000 1.302 41 G CA -0.105 44.892 45.100 -0.172 0.000 0.903 41 G HN 1.144 nan 8.290 nan 0.000 0.575 42 A N -2.078 120.688 122.820 -0.090 0.000 2.610 42 A HA -0.042 3.910 4.320 -0.614 0.000 0.299 42 A C 0.750 178.341 177.584 0.012 0.000 1.487 42 A CA 1.736 53.765 52.037 -0.014 0.000 0.743 42 A CB -2.000 17.021 19.000 0.036 0.000 1.070 42 A HN 1.815 nan 8.150 nan 0.000 0.439 43 L N 0.540 121.708 121.223 -0.092 0.000 2.456 43 L HA 0.570 4.541 4.340 -0.614 0.000 0.272 43 L C 0.881 177.834 176.870 0.140 0.000 1.189 43 L CA 0.349 55.121 54.840 -0.115 0.000 0.846 43 L CB 0.438 42.401 42.059 -0.161 0.000 1.111 43 L HN 0.873 nan 8.230 nan 0.000 0.475 44 H N -1.185 118.134 119.070 0.416 0.000 2.943 44 H HA 0.317 4.504 4.556 -0.614 0.000 0.323 44 H C 0.012 175.404 175.328 0.107 0.000 1.296 44 H CA -0.896 55.249 56.048 0.161 0.000 1.155 44 H CB 0.545 30.349 29.762 0.071 0.000 1.882 44 H HN 0.318 nan 8.280 nan 0.000 0.553 45 E N 0.372 120.745 120.200 0.287 0.000 2.267 45 E HA -0.104 3.877 4.350 -0.614 0.000 0.197 45 E C 1.982 178.674 176.600 0.152 0.000 0.998 45 E CA 1.237 57.734 56.400 0.162 0.000 0.830 45 E CB -0.514 29.249 29.700 0.105 0.000 0.751 45 E HN 0.842 nan 8.360 nan 0.000 0.491 46 G N 0.411 109.393 108.800 0.303 0.000 2.421 46 G HA2 -0.263 3.329 3.960 -0.614 0.000 0.216 46 G HA3 -0.263 3.329 3.960 -0.614 0.000 0.216 46 G C 1.230 176.092 174.900 -0.063 0.000 1.171 46 G CA 0.990 46.159 45.100 0.115 0.000 0.775 46 G HN 0.370 nan 8.290 nan 0.000 0.543 47 H N 0.227 119.204 119.070 -0.155 0.000 2.353 47 H HA 0.065 4.254 4.556 -0.612 0.000 0.300 47 H C 2.584 177.862 175.328 -0.083 0.000 1.090 47 H CA 1.085 57.038 56.048 -0.157 0.000 1.327 47 H CB -0.123 29.479 29.762 -0.266 0.000 1.383 47 H HN 0.222 nan 8.280 nan 0.000 0.508 48 L N 0.129 121.390 121.223 0.063 0.000 2.191 48 L HA -0.146 3.825 4.340 -0.614 0.000 0.212 48 L C 2.738 179.611 176.870 0.006 0.000 1.103 48 L CA 0.609 55.465 54.840 0.026 0.000 0.769 48 L CB -0.530 41.547 42.059 0.029 0.000 0.908 48 L HN 0.373 nan 8.230 nan 0.000 0.438 49 A N 0.311 123.143 122.820 0.020 0.000 1.902 49 A HA -0.181 3.770 4.320 -0.614 0.000 0.217 49 A C 2.142 179.720 177.584 -0.009 0.000 1.181 49 A CA 1.510 53.556 52.037 0.015 0.000 0.623 49 A CB -0.480 18.543 19.000 0.039 0.000 0.818 49 A HN 0.273 nan 8.150 nan 0.000 0.443 50 L N -0.641 120.580 121.223 -0.003 0.000 2.056 50 L HA -0.114 3.858 4.340 -0.614 0.000 0.207 50 L C 2.549 179.286 176.870 -0.222 0.000 1.078 50 L CA 1.284 56.096 54.840 -0.046 0.000 0.749 50 L CB -0.774 41.303 42.059 0.029 0.000 0.901 50 L HN 0.196 nan 8.230 nan 0.000 0.433 51 V N -0.528 119.301 119.914 -0.143 0.000 2.343 51 V HA -0.289 3.462 4.120 -0.614 0.000 0.247 51 V C 2.637 178.614 176.094 -0.194 0.000 1.051 51 V CA 1.708 63.903 62.300 -0.175 0.000 1.036 51 V CB -0.567 31.204 31.823 -0.086 0.000 0.654 51 V HN 0.399 nan 8.190 nan 0.000 0.451 52 R N 0.126 120.550 120.500 -0.126 0.000 2.115 52 R HA -0.040 3.932 4.340 -0.614 0.000 0.230 52 R C 2.415 178.638 176.300 -0.127 0.000 1.111 52 R CA 1.291 57.333 56.100 -0.096 0.000 0.976 52 R CB -0.575 29.698 30.300 -0.044 0.000 0.870 52 R HN 0.532 nan 8.270 nan 0.000 0.445 53 A N 1.340 124.059 122.820 -0.169 0.000 1.902 53 A HA -0.125 3.827 4.320 -0.614 0.000 0.217 53 A C 2.377 179.749 177.584 -0.353 0.000 1.181 53 A CA 1.703 53.645 52.037 -0.159 0.000 0.623 53 A CB -0.707 18.275 19.000 -0.030 0.000 0.818 53 A HN 0.384 nan 8.150 nan 0.000 0.443 54 A N -0.439 121.898 122.820 -0.805 0.000 1.902 54 A HA -0.139 3.813 4.320 -0.614 0.000 0.217 54 A C 2.047 179.478 177.584 -0.255 0.000 1.181 54 A CA 1.724 53.289 52.037 -0.787 0.000 0.623 54 A CB -0.345 18.150 19.000 -0.842 0.000 0.818 54 A HN 0.340 nan 8.150 nan 0.000 0.443 55 K N -0.267 120.018 120.400 -0.191 0.000 2.283 55 K HA -0.031 3.920 4.320 -0.614 0.000 0.202 55 K C 1.891 178.464 176.600 -0.044 0.000 1.048 55 K CA 0.805 57.041 56.287 -0.085 0.000 0.948 55 K CB -0.253 32.206 32.500 -0.068 0.000 0.742 55 K HN 0.469 nan 8.250 nan 0.000 0.458 56 R N 0.595 121.070 120.500 -0.042 0.000 2.241 56 R HA -0.030 3.942 4.340 -0.614 0.000 0.224 56 R C 0.355 176.667 176.300 0.020 0.000 1.101 56 R CA 0.249 56.348 56.100 -0.002 0.000 0.995 56 R CB 0.038 30.346 30.300 0.014 0.000 0.870 56 R HN -0.127 nan 8.270 nan 0.000 0.463 57 V N 3.510 123.440 119.914 0.028 0.000 2.405 57 V HA 0.114 3.866 4.120 -0.614 0.000 0.264 57 V C -2.100 174.014 176.094 0.032 0.000 1.048 57 V CA -1.714 60.616 62.300 0.049 0.000 0.966 57 V CB 0.833 32.707 31.823 0.084 0.000 1.015 57 V HN -0.008 nan 8.190 nan 0.000 0.477 58 P HA 0.175 nan 4.420 nan 0.000 0.264 58 P C 1.034 178.348 177.300 0.024 0.000 1.193 58 P CA 1.332 64.445 63.100 0.023 0.000 0.763 58 P CB 0.583 32.296 31.700 0.021 0.000 0.810 59 G N 2.071 110.885 108.800 0.023 0.000 2.179 59 G HA2 -0.263 3.328 3.960 -0.614 0.000 0.260 59 G HA3 -0.263 3.328 3.960 -0.614 0.000 0.260 59 G C 0.362 175.279 174.900 0.028 0.000 0.977 59 G CA 0.271 45.386 45.100 0.026 0.000 0.641 59 G HN 0.785 nan 8.290 nan 0.000 0.533 60 S N -0.648 115.068 115.700 0.027 0.000 2.560 60 S HA 0.494 4.596 4.470 -0.614 0.000 0.284 60 S C 0.317 174.937 174.600 0.032 0.000 1.327 60 S CA -0.026 58.190 58.200 0.027 0.000 1.055 60 S CB 2.179 65.394 63.200 0.025 0.000 0.868 60 S HN 1.063 nan 8.310 nan 0.000 0.506 61 V N 3.854 123.784 119.914 0.027 0.000 2.364 61 V HA 0.267 4.019 4.120 -0.614 0.000 0.272 61 V C -0.011 176.103 176.094 0.033 0.000 1.036 61 V CA -0.738 61.586 62.300 0.041 0.000 0.880 61 V CB 0.936 32.757 31.823 -0.004 0.000 0.991 61 V HN 0.813 nan 8.190 nan 0.000 0.460 62 V N 6.355 126.291 119.914 0.037 0.000 2.432 62 V HA 0.340 4.092 4.120 -0.614 0.000 0.275 62 V C 0.083 176.204 176.094 0.045 0.000 1.043 62 V CA -0.401 61.907 62.300 0.014 0.000 0.925 62 V CB 1.603 33.408 31.823 -0.029 0.000 0.985 62 V HN 0.597 nan 8.190 nan 0.000 0.466 63 V N 6.057 125.998 119.914 0.045 0.000 2.384 63 V HA 0.429 4.181 4.120 -0.614 0.000 0.287 63 V C -0.125 176.010 176.094 0.068 0.000 1.020 63 V CA -0.525 61.819 62.300 0.072 0.000 0.850 63 V CB 1.792 33.650 31.823 0.057 0.000 0.987 63 V HN 0.606 nan 8.190 nan 0.000 0.436 64 V N 4.634 124.596 119.914 0.080 0.000 2.384 64 V HA 0.507 4.258 4.120 -0.614 0.000 0.287 64 V C 0.312 176.471 176.094 0.108 0.000 1.020 64 V CA -0.394 61.941 62.300 0.058 0.000 0.850 64 V CB 2.054 33.886 31.823 0.014 0.000 0.987 64 V HN 0.990 nan 8.190 nan 0.000 0.436 65 S N 5.683 121.454 115.700 0.117 0.000 2.578 65 S HA 0.800 4.901 4.470 -0.614 0.000 0.283 65 S C -0.672 173.962 174.600 0.056 0.000 1.195 65 S CA -0.677 57.606 58.200 0.138 0.000 1.050 65 S CB 1.504 64.826 63.200 0.203 0.000 1.012 65 S HN 0.503 nan 8.310 nan 0.000 0.511 66 I N 2.899 123.481 120.570 0.020 0.000 2.411 66 I HA 0.552 4.353 4.170 -0.614 0.000 0.284 66 I C -1.334 174.837 176.117 0.090 0.000 1.012 66 I CA -0.437 60.874 61.300 0.018 0.000 1.119 66 I CB 1.275 39.263 38.000 -0.020 0.000 1.261 66 I HN 0.693 nan 8.210 nan 0.000 0.448 67 F N 6.641 126.550 119.950 -0.068 0.000 2.622 67 F HA 0.504 4.662 4.527 -0.615 0.000 0.318 67 F C -1.489 174.314 175.800 0.005 0.000 1.135 67 F CA -0.701 57.265 58.000 -0.057 0.000 1.015 67 F CB 1.537 40.487 39.000 -0.083 0.000 1.275 67 F HN -0.014 nan 8.300 nan 0.000 0.457 68 V N 5.198 124.721 119.914 -0.651 0.000 2.333 68 V HA 0.276 4.027 4.120 -0.614 0.000 0.274 68 V C -0.081 175.470 176.094 -0.905 0.000 1.028 68 V CA -0.780 61.192 62.300 -0.546 0.000 0.851 68 V CB 1.057 32.708 31.823 -0.288 0.000 1.000 68 V HN 0.715 nan 8.190 nan 0.000 0.456 69 N N 6.213 124.602 118.700 -0.518 0.000 2.513 69 N HA 0.296 4.667 4.740 -0.614 0.000 0.268 69 N C -2.419 173.013 175.510 -0.131 0.000 1.180 69 N CA -0.974 51.944 53.050 -0.220 0.000 0.948 69 N CB 0.813 39.374 38.487 0.123 0.000 1.083 69 N HN 0.387 nan 8.380 nan 0.000 0.455 70 P HA 0.057 nan 4.420 nan 0.000 0.269 70 P C -0.426 176.848 177.300 -0.043 0.000 1.209 70 P CA 0.264 63.328 63.100 -0.060 0.000 0.776 70 P CB 0.442 32.106 31.700 -0.059 0.000 0.876 71 M N 1.881 121.461 119.600 -0.034 0.000 2.217 71 M HA 0.109 4.220 4.480 -0.614 0.000 0.354 71 M C 0.820 177.110 176.300 -0.016 0.000 1.225 71 M CA 0.269 55.557 55.300 -0.019 0.000 1.137 71 M CB 0.390 32.975 32.600 -0.025 0.000 1.576 71 M HN 0.361 nan 8.290 nan 0.000 0.461 72 Q N 1.000 120.801 119.800 0.000 0.000 2.407 72 Q HA 0.263 4.234 4.340 -0.614 0.000 0.214 72 Q C -0.496 175.542 176.000 0.062 0.000 1.043 72 Q CA -0.468 55.356 55.803 0.034 0.000 0.983 72 Q CB 0.541 29.307 28.738 0.046 0.000 1.211 72 Q HN 0.552 nan 8.270 nan 0.000 0.564 73 F N 0.437 120.374 119.950 -0.021 0.000 2.629 73 F HA 0.158 4.317 4.527 -0.614 0.000 0.369 73 F C 1.355 177.150 175.800 -0.009 0.000 1.125 73 F CA 1.738 59.729 58.000 -0.015 0.000 1.330 73 F CB 0.133 39.126 39.000 -0.012 0.000 1.071 73 F HN 0.719 nan 8.300 nan 0.000 0.595 74 G N 3.332 111.462 108.800 -1.118 0.000 2.175 74 G HA2 -0.138 3.454 3.960 -0.614 0.000 0.265 74 G HA3 -0.138 3.454 3.960 -0.614 0.000 0.265 74 G C 0.086 174.788 174.900 -0.331 0.000 0.979 74 G CA 0.319 44.930 45.100 -0.815 0.000 0.663 74 G HN 1.310 nan 8.290 nan 0.000 0.533 87 D N -0.809 119.587 120.400 -0.007 0.000 2.610 87 D HA 0.545 4.816 4.640 -0.614 0.000 0.271 87 D C -0.462 175.832 176.300 -0.011 0.000 1.174 87 D CA -0.712 53.283 54.000 -0.008 0.000 0.949 87 D CB 0.835 41.629 40.800 -0.010 0.000 1.430 87 D HN 0.160 nan 8.370 nan 0.000 0.467 88 D N -1.187 119.207 120.400 -0.011 0.000 2.463 88 D HA 0.117 4.389 4.640 -0.614 0.000 0.224 88 D C 0.057 176.346 176.300 -0.018 0.000 1.174 88 D CA -0.276 53.717 54.000 -0.012 0.000 0.829 88 D CB 0.087 40.882 40.800 -0.007 0.000 0.993 88 D HN 0.210 nan 8.370 nan 0.000 0.497 89 D N 0.878 121.262 120.400 -0.026 0.000 2.092 89 D HA -0.134 4.138 4.640 -0.614 0.000 0.193 89 D C 2.118 178.397 176.300 -0.036 0.000 0.994 89 D CA 0.963 54.938 54.000 -0.042 0.000 0.828 89 D CB 0.001 40.767 40.800 -0.057 0.000 0.963 89 D HN 0.285 nan 8.370 nan 0.000 0.450 90 L N 0.496 121.701 121.223 -0.028 0.000 2.093 90 L HA -0.104 3.867 4.340 -0.614 0.000 0.208 90 L C 2.542 179.399 176.870 -0.023 0.000 1.085 90 L CA 0.981 55.806 54.840 -0.025 0.000 0.755 90 L CB -0.459 41.586 42.059 -0.023 0.000 0.904 90 L HN -0.029 nan 8.230 nan 0.000 0.435 91 A N -0.293 122.514 122.820 -0.021 0.000 1.908 91 A HA -0.258 3.694 4.320 -0.614 0.000 0.218 91 A C 2.257 179.831 177.584 -0.017 0.000 1.181 91 A CA 1.628 53.653 52.037 -0.019 0.000 0.627 91 A CB -0.458 18.533 19.000 -0.016 0.000 0.818 91 A HN 0.481 nan 8.150 nan 0.000 0.445 92 Q N -0.529 119.261 119.800 -0.016 0.000 2.084 92 Q HA -0.102 3.869 4.340 -0.614 0.000 0.202 92 Q C 2.144 178.134 176.000 -0.016 0.000 0.978 92 Q CA 1.438 57.233 55.803 -0.013 0.000 0.844 92 Q CB -0.333 28.398 28.738 -0.012 0.000 0.898 92 Q HN 0.696 nan 8.270 nan 0.000 0.426 93 L N 0.111 121.321 121.223 -0.022 0.000 2.046 93 L HA -0.196 3.775 4.340 -0.614 0.000 0.208 93 L C 2.662 179.524 176.870 -0.014 0.000 1.077 93 L CA 1.145 55.973 54.840 -0.019 0.000 0.747 93 L CB -0.446 41.602 42.059 -0.018 0.000 0.896 93 L HN 0.196 nan 8.230 nan 0.000 0.432 94 R N 0.376 120.866 120.500 -0.016 0.000 2.091 94 R HA -0.195 3.776 4.340 -0.614 0.000 0.238 94 R C 2.271 178.561 176.300 -0.016 0.000 1.136 94 R CA 1.609 57.698 56.100 -0.018 0.000 0.959 94 R CB -0.244 30.042 30.300 -0.024 0.000 0.856 94 R HN 0.359 nan 8.270 nan 0.000 0.437 95 A N 0.428 123.239 122.820 -0.014 0.000 2.067 95 A HA -0.070 3.881 4.320 -0.614 0.000 0.219 95 A C 1.466 179.043 177.584 -0.011 0.000 1.158 95 A CA 1.056 53.085 52.037 -0.012 0.000 0.661 95 A CB -0.082 18.913 19.000 -0.010 0.000 0.801 95 A HN 0.299 nan 8.150 nan 0.000 0.452 96 E N -0.958 119.235 120.200 -0.012 0.000 2.489 96 E HA 0.157 4.138 4.350 -0.614 0.000 0.193 96 E C 1.131 177.723 176.600 -0.013 0.000 1.057 96 E CA 0.605 56.996 56.400 -0.014 0.000 0.866 96 E CB -0.197 29.492 29.700 -0.019 0.000 0.916 96 E HN 0.747 nan 8.360 nan 0.000 0.500 97 G N 1.263 110.058 108.800 -0.009 0.000 2.147 97 G HA2 -0.276 3.315 3.960 -0.614 0.000 0.244 97 G HA3 -0.276 3.315 3.960 -0.614 0.000 0.244 97 G C 0.374 175.278 174.900 0.008 0.000 1.005 97 G CA 0.345 45.444 45.100 -0.002 0.000 0.713 97 G HN 0.173 nan 8.290 nan 0.000 0.515 98 V N 0.151 120.069 119.914 0.007 0.000 2.508 98 V HA 0.251 4.003 4.120 -0.614 0.000 0.281 98 V C 1.368 177.493 176.094 0.052 0.000 1.041 98 V CA 0.770 63.084 62.300 0.023 0.000 1.016 98 V CB 1.428 33.258 31.823 0.013 0.000 0.984 98 V HN 0.516 nan 8.190 nan 0.000 0.478 99 E N 3.894 124.156 120.200 0.103 0.000 2.400 99 E HA 0.287 4.269 4.350 -0.614 0.000 0.195 99 E C -0.101 176.646 176.600 0.246 0.000 1.012 99 E CA 0.419 56.921 56.400 0.171 0.000 0.875 99 E CB 0.538 30.420 29.700 0.304 0.000 0.859 99 E HN 0.598 nan 8.360 nan 0.000 0.498 100 I N 0.923 121.620 120.570 0.212 0.000 2.478 100 I HA 0.377 4.179 4.170 -0.614 0.000 0.287 100 I C -0.996 175.227 176.117 0.176 0.000 1.042 100 I CA -0.885 60.565 61.300 0.250 0.000 1.067 100 I CB 1.990 40.164 38.000 0.290 0.000 1.233 100 I HN -0.127 nan 8.210 nan 0.000 0.431 101 A N 6.301 129.213 122.820 0.154 0.000 2.288 101 A HA 0.686 4.638 4.320 -0.614 0.000 0.320 101 A C -1.240 176.501 177.584 0.262 0.000 1.217 101 A CA -0.315 51.810 52.037 0.146 0.000 0.840 101 A CB 0.777 19.815 19.000 0.063 0.000 1.179 101 A HN 0.532 nan 8.150 nan 0.000 0.504 102 F N 3.712 123.714 119.950 0.087 0.000 2.375 102 F HA 0.543 4.701 4.527 -0.615 0.000 0.361 102 F C 0.486 176.329 175.800 0.071 0.000 1.117 102 F CA -0.728 57.331 58.000 0.097 0.000 1.037 102 F CB 1.732 40.776 39.000 0.072 0.000 1.192 102 F HN 0.448 nan 8.300 nan 0.000 0.452 103 T N 5.103 119.564 114.554 -0.156 0.000 3.466 103 T HA 0.421 4.402 4.350 -0.614 0.000 0.297 103 T C -2.941 171.615 174.700 -0.240 0.000 1.640 103 T CA -1.782 60.209 62.100 -0.182 0.000 1.631 103 T CB 0.198 69.047 68.868 -0.032 0.000 0.928 103 T HN 0.352 nan 8.240 nan 0.000 0.688 104 P HA 0.226 nan 4.420 nan 0.000 0.274 104 P C 0.534 177.804 177.300 -0.050 0.000 1.231 104 P CA 0.021 62.905 63.100 -0.360 0.000 0.790 104 P CB 0.861 32.131 31.700 -0.717 0.000 0.951 105 T N -1.584 112.985 114.554 0.026 0.000 2.828 105 T HA 0.119 4.100 4.350 -0.614 0.000 0.290 105 T C 1.431 176.278 174.700 0.244 0.000 1.019 105 T CA -0.145 62.037 62.100 0.138 0.000 1.031 105 T CB -0.456 68.468 68.868 0.094 0.000 1.001 105 T HN 0.316 nan 8.240 nan 0.000 0.531 106 T N 1.443 116.206 114.554 0.350 0.000 2.720 106 T HA -0.098 3.883 4.350 -0.614 0.000 0.268 106 T C 2.382 177.263 174.700 0.302 0.000 1.037 106 T CA 1.562 63.928 62.100 0.444 0.000 1.144 106 T CB -0.887 68.168 68.868 0.312 0.000 0.864 106 T HN 0.810 nan 8.240 nan 0.000 0.444 107 A N 1.279 124.211 122.820 0.186 0.000 1.933 107 A HA 0.129 4.080 4.320 -0.614 0.000 0.218 107 A C 2.609 180.247 177.584 0.090 0.000 1.175 107 A CA 1.844 53.962 52.037 0.136 0.000 0.628 107 A CB -0.979 18.078 19.000 0.096 0.000 0.814 107 A HN 0.523 nan 8.150 nan 0.000 0.444 108 A N -1.137 121.715 122.820 0.053 0.000 1.930 108 A HA -0.030 3.921 4.320 -0.614 0.000 0.217 108 A C 2.142 179.680 177.584 -0.077 0.000 1.175 108 A CA 1.719 53.758 52.037 0.004 0.000 0.627 108 A CB -0.383 18.621 19.000 0.007 0.000 0.815 108 A HN 0.424 nan 8.150 nan 0.000 0.443 109 M N -1.975 117.516 119.600 -0.181 0.000 2.288 109 M HA 0.043 4.155 4.480 -0.614 0.000 0.266 109 M C -0.008 175.948 176.300 -0.574 0.000 1.072 109 M CA 1.174 56.187 55.300 -0.479 0.000 1.132 109 M CB -0.653 31.441 32.600 -0.842 0.000 1.386 109 M HN 0.494 nan 8.290 nan 0.000 0.432 110 Y N -0.085 120.233 120.300 0.030 0.000 2.495 110 Y HA 0.247 4.428 4.550 -0.615 0.000 0.362 110 Y C -1.504 174.420 175.900 0.040 0.000 0.956 110 Y CA -1.628 56.500 58.100 0.047 0.000 1.127 110 Y CB 0.031 38.538 38.460 0.078 0.000 1.173 110 Y HN 0.114 nan 8.280 nan 0.000 0.639 111 P HA -0.116 nan 4.420 nan 0.000 0.222 111 P C 0.166 177.517 177.300 0.085 0.000 1.147 111 P CA 1.495 64.646 63.100 0.085 0.000 0.790 111 P CB 0.528 32.255 31.700 0.044 0.000 0.780 112 D N -0.433 120.026 120.400 0.099 0.000 2.501 112 D HA 0.271 4.543 4.640 -0.614 0.000 0.226 112 D C 1.151 177.508 176.300 0.095 0.000 1.198 112 D CA 0.270 54.318 54.000 0.080 0.000 0.830 112 D CB 0.784 41.620 40.800 0.061 0.000 1.014 112 D HN 0.114 nan 8.370 nan 0.000 0.496 113 G N 1.442 110.318 108.800 0.128 0.000 2.693 113 G HA2 -0.278 3.313 3.960 -0.614 0.000 0.226 113 G HA3 -0.278 3.313 3.960 -0.614 0.000 0.226 113 G C -0.577 174.389 174.900 0.110 0.000 1.354 113 G CA -0.791 44.366 45.100 0.095 0.000 0.873 113 G HN 0.247 nan 8.290 nan 0.000 0.562 114 L N 1.218 122.439 121.223 -0.003 0.000 2.312 114 L HA 0.669 4.641 4.340 -0.614 0.000 0.287 114 L C 1.267 178.160 176.870 0.038 0.000 1.091 114 L CA 0.735 55.564 54.840 -0.017 0.000 0.846 114 L CB 0.529 42.515 42.059 -0.123 0.000 1.219 114 L HN 0.799 nan 8.230 nan 0.000 0.439 115 R N 1.565 122.115 120.500 0.083 0.000 1.963 115 R HA 0.358 4.329 4.340 -0.614 0.000 0.144 115 R C -0.138 176.199 176.300 0.061 0.000 2.032 115 R CA -0.053 56.084 56.100 0.061 0.000 1.626 115 R CB 0.280 30.617 30.300 0.061 0.000 1.334 115 R HN 0.494 nan 8.270 nan 0.000 0.480 116 T N 1.780 116.374 114.554 0.067 0.000 2.884 116 T HA 0.280 4.261 4.350 -0.614 0.000 0.298 116 T C -0.128 174.625 174.700 0.089 0.000 0.998 116 T CA -0.077 62.058 62.100 0.059 0.000 1.124 116 T CB 1.285 70.175 68.868 0.037 0.000 0.931 116 T HN 0.577 nan 8.240 nan 0.000 0.531 117 T N -1.161 113.445 114.554 0.087 0.000 2.865 117 T HA 0.647 4.629 4.350 -0.614 0.000 0.294 117 T C -0.588 174.187 174.700 0.124 0.000 1.119 117 T CA -0.873 61.296 62.100 0.114 0.000 1.007 117 T CB 0.960 69.891 68.868 0.104 0.000 1.225 117 T HN 0.273 nan 8.240 nan 0.000 0.515 118 V N 1.728 121.733 119.914 0.152 0.000 2.465 118 V HA 0.505 4.256 4.120 -0.614 0.000 0.279 118 V C 0.039 176.214 176.094 0.135 0.000 1.045 118 V CA -0.538 61.877 62.300 0.192 0.000 0.938 118 V CB 1.137 33.091 31.823 0.219 0.000 0.986 118 V HN 0.992 nan 8.190 nan 0.000 0.467 119 Q N 6.353 126.230 119.800 0.128 0.000 2.398 119 Q HA 0.464 4.436 4.340 -0.614 0.000 0.251 119 Q C -2.474 173.553 176.000 0.045 0.000 0.999 119 Q CA -1.313 54.540 55.803 0.083 0.000 0.874 119 Q CB 1.427 30.212 28.738 0.078 0.000 1.215 119 Q HN 0.564 nan 8.270 nan 0.000 0.470 120 P HA 0.217 nan 4.420 nan 0.000 0.273 120 P C -0.119 177.162 177.300 -0.031 0.000 1.250 120 P CA -0.368 62.715 63.100 -0.028 0.000 0.793 120 P CB 0.570 32.269 31.700 -0.002 0.000 1.011 121 G N 0.615 109.373 108.800 -0.070 0.000 2.621 121 G HA2 0.236 3.827 3.960 -0.614 0.000 0.271 121 G HA3 0.236 3.827 3.960 -0.614 0.000 0.271 121 G C -1.561 173.313 174.900 -0.044 0.000 1.236 121 G CA -0.840 44.225 45.100 -0.058 0.000 0.958 121 G HN 0.341 nan 8.290 nan 0.000 0.512 122 P HA -0.090 nan 4.420 nan 0.000 0.225 122 P C 1.916 179.196 177.300 -0.034 0.000 1.148 122 P CA 0.161 63.247 63.100 -0.023 0.000 0.779 122 P CB 0.141 31.829 31.700 -0.021 0.000 0.780 123 L N 0.426 121.608 121.223 -0.068 0.000 2.187 123 L HA -0.073 3.898 4.340 -0.614 0.000 0.213 123 L C 2.240 179.055 176.870 -0.093 0.000 1.100 123 L CA 1.741 56.523 54.840 -0.095 0.000 0.765 123 L CB -1.401 40.571 42.059 -0.144 0.000 0.904 123 L HN -0.076 nan 8.230 nan 0.000 0.437 124 A N -0.860 121.921 122.820 -0.065 0.000 2.121 124 A HA 0.088 4.040 4.320 -0.614 0.000 0.218 124 A C 2.261 179.956 177.584 0.185 0.000 1.154 124 A CA 1.234 53.308 52.037 0.062 0.000 0.679 124 A CB -0.794 18.278 19.000 0.120 0.000 0.795 124 A HN 0.544 nan 8.150 nan 0.000 0.458 125 A N -0.633 122.240 122.820 0.088 0.000 2.238 125 A HA 0.240 4.192 4.320 -0.614 0.000 0.210 125 A C 0.748 178.369 177.584 0.063 0.000 1.179 125 A CA -0.057 52.031 52.037 0.084 0.000 0.827 125 A CB 0.031 19.060 19.000 0.048 0.000 0.856 125 A HN 0.586 nan 8.150 nan 0.000 0.488 126 E N -0.776 119.447 120.200 0.038 0.000 2.280 126 E HA 0.557 4.539 4.350 -0.614 0.000 0.264 126 E C 0.263 176.856 176.600 -0.012 0.000 1.064 126 E CA -0.570 55.822 56.400 -0.013 0.000 0.900 126 E CB 0.962 30.629 29.700 -0.055 0.000 1.123 126 E HN 0.235 nan 8.360 nan 0.000 0.418 127 L N -0.107 121.027 121.223 -0.148 0.000 5.531 127 L HA -0.423 3.549 4.340 -0.614 0.000 0.053 127 L C 1.712 178.606 176.870 0.040 0.000 2.831 127 L CA 1.370 56.005 54.840 -0.341 0.000 1.552 127 L CB -1.081 40.772 42.059 -0.343 0.000 2.889 127 L HN 0.621 nan 8.230 nan 0.000 0.964 128 E N 0.555 120.901 120.200 0.243 0.000 2.265 128 E HA -0.098 3.884 4.350 -0.614 0.000 0.196 128 E C 1.842 178.559 176.600 0.196 0.000 0.996 128 E CA 1.351 57.923 56.400 0.287 0.000 0.832 128 E CB -0.319 29.574 29.700 0.322 0.000 0.756 128 E HN 0.737 nan 8.360 nan 0.000 0.491 129 G N 0.441 109.417 108.800 0.294 0.000 2.744 129 G HA2 -0.054 3.538 3.960 -0.614 0.000 0.211 129 G HA3 -0.054 3.538 3.960 -0.614 0.000 0.211 129 G C 1.488 176.461 174.900 0.122 0.000 1.143 129 G CA 0.582 45.821 45.100 0.231 0.000 0.788 129 G HN 0.350 nan 8.290 nan 0.000 0.534 130 G N 1.834 110.691 108.800 0.096 0.000 2.484 130 G HA2 -0.084 3.507 3.960 -0.614 0.000 0.215 130 G HA3 -0.084 3.507 3.960 -0.614 0.000 0.215 130 G C 0.163 175.096 174.900 0.054 0.000 1.219 130 G CA 1.020 46.159 45.100 0.065 0.000 0.791 130 G HN 0.391 nan 8.290 nan 0.000 0.550 131 P HA 0.029 nan 4.420 nan 0.000 0.220 131 P C 0.570 177.870 177.300 -0.000 0.000 1.148 131 P CA 0.821 63.934 63.100 0.022 0.000 0.803 131 P CB 0.249 31.959 31.700 0.017 0.000 0.782 132 R N -0.605 119.896 120.500 0.003 0.000 2.585 132 R HA 0.197 4.168 4.340 -0.614 0.000 0.278 132 R C -2.006 174.321 176.300 0.045 0.000 1.663 132 R CA -1.230 54.865 56.100 -0.007 0.000 1.592 132 R CB 0.928 31.181 30.300 -0.078 0.000 1.200 132 R HN 0.112 nan 8.270 nan 0.000 0.611 133 P HA -0.125 nan 4.420 nan 0.000 0.228 133 P C 0.938 178.292 177.300 0.090 0.000 1.151 133 P CA 1.254 64.402 63.100 0.081 0.000 0.770 133 P CB 0.305 32.042 31.700 0.062 0.000 0.786 134 T N -5.959 108.639 114.554 0.074 0.000 3.054 134 T HA 0.054 4.035 4.350 -0.614 0.000 0.255 134 T C 1.620 176.352 174.700 0.053 0.000 1.035 134 T CA 0.022 62.164 62.100 0.069 0.000 0.941 134 T CB -0.907 67.996 68.868 0.058 0.000 1.026 134 T HN 0.056 nan 8.240 nan 0.000 0.533 135 H N 1.014 120.037 119.070 -0.079 0.000 2.321 135 H HA 0.081 4.268 4.556 -0.615 0.000 0.300 135 H C 1.331 176.548 175.328 -0.185 0.000 1.087 135 H CA 1.630 57.559 56.048 -0.199 0.000 1.319 135 H CB -0.613 28.910 29.762 -0.398 0.000 1.379 135 H HN 0.458 nan 8.280 nan 0.000 0.501 136 F N 0.042 119.941 119.950 -0.086 0.000 2.325 136 F HA 0.047 4.205 4.527 -0.615 0.000 0.299 136 F C 2.728 178.469 175.800 -0.098 0.000 1.090 136 F CA 0.479 58.385 58.000 -0.156 0.000 1.392 136 F CB -0.300 38.679 39.000 -0.035 0.000 1.053 136 F HN 0.352 nan 8.300 nan 0.000 0.521 137 A N 0.586 123.473 122.820 0.112 0.000 1.908 137 A HA -0.137 3.815 4.320 -0.614 0.000 0.218 137 A C 2.535 180.157 177.584 0.064 0.000 1.181 137 A CA 1.931 54.019 52.037 0.085 0.000 0.627 137 A CB -1.567 17.480 19.000 0.079 0.000 0.818 137 A HN 0.399 nan 8.150 nan 0.000 0.445 138 G N -0.618 108.189 108.800 0.011 0.000 2.421 138 G HA2 -0.120 3.472 3.960 -0.614 0.000 0.216 138 G HA3 -0.120 3.472 3.960 -0.614 0.000 0.216 138 G C 1.531 176.455 174.900 0.041 0.000 1.171 138 G CA 1.262 46.378 45.100 0.027 0.000 0.775 138 G HN 0.326 nan 8.290 nan 0.000 0.543 139 V N 0.633 120.505 119.914 -0.070 0.000 2.287 139 V HA -0.142 3.609 4.120 -0.614 0.000 0.248 139 V C 2.878 179.025 176.094 0.088 0.000 1.053 139 V CA 1.486 63.787 62.300 0.001 0.000 1.027 139 V CB -0.447 31.352 31.823 -0.040 0.000 0.646 139 V HN 0.240 nan 8.190 nan 0.000 0.447 140 L N -0.281 120.990 121.223 0.081 0.000 2.093 140 L HA -0.112 3.859 4.340 -0.614 0.000 0.208 140 L C 2.573 179.514 176.870 0.119 0.000 1.085 140 L CA 2.112 56.997 54.840 0.074 0.000 0.755 140 L CB -1.291 40.791 42.059 0.038 0.000 0.904 140 L HN 0.337 nan 8.230 nan 0.000 0.435 141 T N -1.177 113.460 114.554 0.139 0.000 2.674 141 T HA -0.168 3.813 4.350 -0.614 0.000 0.265 141 T C 2.032 176.831 174.700 0.165 0.000 1.039 141 T CA 1.633 63.835 62.100 0.169 0.000 1.150 141 T CB -0.328 68.660 68.868 0.201 0.000 0.864 141 T HN 0.079 nan 8.240 nan 0.000 0.427 142 V N 1.167 121.196 119.914 0.193 0.000 2.343 142 V HA -0.136 3.615 4.120 -0.614 0.000 0.247 142 V C 2.674 178.860 176.094 0.152 0.000 1.051 142 V CA 1.268 63.677 62.300 0.182 0.000 1.036 142 V CB -0.675 31.317 31.823 0.282 0.000 0.654 142 V HN 0.306 nan 8.190 nan 0.000 0.451 143 V N -0.254 119.765 119.914 0.175 0.000 2.343 143 V HA -0.239 3.513 4.120 -0.614 0.000 0.247 143 V C 2.379 178.564 176.094 0.152 0.000 1.051 143 V CA 2.061 64.480 62.300 0.198 0.000 1.036 143 V CB -0.581 31.376 31.823 0.222 0.000 0.654 143 V HN 0.525 nan 8.190 nan 0.000 0.451 144 L N 0.314 121.618 121.223 0.135 0.000 2.012 144 L HA -0.201 3.770 4.340 -0.614 0.000 0.210 144 L C 2.403 179.321 176.870 0.081 0.000 1.073 144 L CA 2.046 56.962 54.840 0.127 0.000 0.748 144 L CB -0.713 41.446 42.059 0.166 0.000 0.891 144 L HN 0.222 nan 8.230 nan 0.000 0.431 145 K N -0.663 119.772 120.400 0.059 0.000 2.032 145 K HA -0.168 3.783 4.320 -0.614 0.000 0.209 145 K C 2.088 178.698 176.600 0.017 0.000 1.048 145 K CA 1.887 58.178 56.287 0.006 0.000 0.927 145 K CB -0.424 32.043 32.500 -0.055 0.000 0.712 145 K HN 0.340 nan 8.250 nan 0.000 0.441 146 L N 0.872 122.131 121.223 0.059 0.000 2.046 146 L HA -0.208 3.763 4.340 -0.614 0.000 0.208 146 L C 2.336 179.235 176.870 0.048 0.000 1.077 146 L CA 1.109 56.001 54.840 0.087 0.000 0.747 146 L CB -0.488 41.656 42.059 0.143 0.000 0.896 146 L HN 0.189 nan 8.230 nan 0.000 0.432 147 L N -0.863 120.398 121.223 0.065 0.000 2.083 147 L HA -0.218 3.754 4.340 -0.614 0.000 0.209 147 L C 2.822 179.696 176.870 0.006 0.000 1.083 147 L CA 1.011 55.879 54.840 0.047 0.000 0.752 147 L CB -0.492 41.611 42.059 0.073 0.000 0.899 147 L HN 0.351 nan 8.230 nan 0.000 0.433 148 Q N -0.248 119.551 119.800 -0.002 0.000 2.123 148 Q HA -0.061 3.910 4.340 -0.614 0.000 0.199 148 Q C 2.312 178.272 176.000 -0.068 0.000 0.966 148 Q CA 1.313 57.098 55.803 -0.030 0.000 0.845 148 Q CB -0.095 28.626 28.738 -0.028 0.000 0.907 148 Q HN 0.555 nan 8.270 nan 0.000 0.439 149 I N -0.131 120.386 120.570 -0.087 0.000 2.142 149 I HA -0.230 3.571 4.170 -0.614 0.000 0.240 149 I C 2.145 178.147 176.117 -0.191 0.000 1.078 149 I CA 1.031 62.232 61.300 -0.164 0.000 1.343 149 I CB -0.176 37.691 38.000 -0.223 0.000 1.046 149 I HN -0.048 nan 8.210 nan 0.000 0.405 150 V N -0.601 119.221 119.914 -0.154 0.000 2.878 150 V HA 0.011 3.762 4.120 -0.614 0.000 0.250 150 V C 0.895 176.931 176.094 -0.097 0.000 1.075 150 V CA 0.372 62.585 62.300 -0.145 0.000 1.096 150 V CB -0.657 31.108 31.823 -0.096 0.000 0.724 150 V HN 0.429 nan 8.190 nan 0.000 0.467 151 R N -0.417 120.044 120.500 -0.064 0.000 3.205 151 R HA -0.138 3.833 4.340 -0.614 0.000 0.249 151 R C -2.363 173.918 176.300 -0.032 0.000 0.937 151 R CA 0.257 56.330 56.100 -0.045 0.000 0.641 151 R CB -1.787 28.478 30.300 -0.059 0.000 1.114 151 R HN 0.450 nan 8.270 nan 0.000 0.451 152 P HA 0.034 nan 4.420 nan 0.000 0.276 152 P C 0.041 177.346 177.300 0.009 0.000 1.244 152 P CA -0.226 62.878 63.100 0.007 0.000 0.801 152 P CB 0.664 32.385 31.700 0.035 0.000 1.006 153 D N 1.046 121.456 120.400 0.017 0.000 2.149 153 D HA -0.048 4.223 4.640 -0.614 0.000 0.201 153 D C 0.530 176.832 176.300 0.003 0.000 0.972 153 D CA 1.365 55.372 54.000 0.013 0.000 0.835 153 D CB 0.408 41.221 40.800 0.021 0.000 0.966 153 D HN 0.425 nan 8.370 nan 0.000 0.476 154 R N -0.180 120.330 120.500 0.017 0.000 2.698 154 R HA 0.591 4.562 4.340 -0.614 0.000 0.275 154 R C -1.263 174.995 176.300 -0.070 0.000 1.001 154 R CA -0.637 55.416 56.100 -0.080 0.000 0.896 154 R CB 3.215 33.433 30.300 -0.137 0.000 1.218 154 R HN -0.162 nan 8.270 nan 0.000 0.462 155 V N 2.962 122.742 119.914 -0.225 0.000 2.735 155 V HA 0.646 4.397 4.120 -0.614 0.000 0.310 155 V C -1.682 174.170 176.094 -0.403 0.000 1.061 155 V CA -0.678 61.542 62.300 -0.133 0.000 0.913 155 V CB 1.768 33.609 31.823 0.030 0.000 1.005 155 V HN 0.591 nan 8.190 nan 0.000 0.428 156 F N 6.183 125.986 119.950 -0.245 0.000 2.482 156 F HA 0.751 4.908 4.527 -0.616 0.000 0.331 156 F C -0.430 175.086 175.800 -0.472 0.000 1.115 156 F CA -0.573 57.310 58.000 -0.194 0.000 0.955 156 F CB 1.787 40.719 39.000 -0.114 0.000 1.136 156 F HN 0.339 nan 8.300 nan 0.000 0.452 157 F N 0.375 120.419 119.950 0.155 0.000 2.588 157 F HA 0.662 4.819 4.527 -0.616 0.000 0.310 157 F C 0.511 176.387 175.800 0.126 0.000 1.082 157 F CA -1.247 56.830 58.000 0.128 0.000 0.929 157 F CB 2.005 41.046 39.000 0.068 0.000 1.254 157 F HN 0.542 nan 8.300 nan 0.000 0.455 158 G N 0.781 109.769 108.800 0.313 0.000 2.415 158 G HA2 0.266 3.857 3.960 -0.614 0.000 0.269 158 G HA3 0.266 3.857 3.960 -0.614 0.000 0.269 158 G C 0.289 175.318 174.900 0.214 0.000 1.209 158 G CA -0.342 44.891 45.100 0.222 0.000 0.835 158 G HN 0.850 nan 8.290 nan 0.000 0.534 159 E N 0.867 121.183 120.200 0.194 0.000 2.268 159 E HA -0.131 3.850 4.350 -0.614 0.000 0.195 159 E C 2.116 178.860 176.600 0.240 0.000 0.995 159 E CA 0.532 57.075 56.400 0.237 0.000 0.836 159 E CB 0.167 30.007 29.700 0.233 0.000 0.763 159 E HN 0.675 nan 8.360 nan 0.000 0.491 160 K N 1.228 121.736 120.400 0.180 0.000 2.074 160 K HA -0.153 3.798 4.320 -0.614 0.000 0.209 160 K C 0.200 176.914 176.600 0.190 0.000 1.048 160 K CA 1.203 57.583 56.287 0.156 0.000 0.926 160 K CB 0.131 32.704 32.500 0.121 0.000 0.713 160 K HN 0.003 nan 8.250 nan 0.000 0.444 161 D N 0.571 121.097 120.400 0.211 0.000 2.639 161 D HA -0.022 4.249 4.640 -0.614 0.000 0.233 161 D C 0.068 176.499 176.300 0.218 0.000 1.161 161 D CA -0.096 54.043 54.000 0.231 0.000 1.003 161 D CB 0.410 41.356 40.800 0.244 0.000 1.034 161 D HN 0.250 nan 8.370 nan 0.000 0.514 162 Y N 1.801 122.164 120.300 0.105 0.000 2.200 162 Y HA -0.227 3.958 4.550 -0.608 0.000 0.290 162 Y C 2.502 178.407 175.900 0.008 0.000 1.137 162 Y CA 1.725 59.858 58.100 0.056 0.000 1.163 162 Y CB 0.292 38.783 38.460 0.050 0.000 0.988 162 Y HN 0.185 nan 8.280 nan 0.000 0.518 163 Q N 0.102 119.982 119.800 0.134 0.000 2.084 163 Q HA -0.322 3.649 4.340 -0.614 0.000 0.202 163 Q C 2.392 178.229 176.000 -0.272 0.000 0.978 163 Q CA 2.038 57.797 55.803 -0.073 0.000 0.844 163 Q CB -0.264 28.483 28.738 0.015 0.000 0.898 163 Q HN 0.702 nan 8.270 nan 0.000 0.426 164 Q N -0.039 119.730 119.800 -0.053 0.000 2.061 164 Q HA -0.229 3.743 4.340 -0.614 0.000 0.204 164 Q C 2.135 177.974 176.000 -0.268 0.000 0.984 164 Q CA 1.673 57.449 55.803 -0.046 0.000 0.846 164 Q CB -0.239 28.634 28.738 0.225 0.000 0.902 164 Q HN 0.459 nan 8.270 nan 0.000 0.421 165 L N 0.166 121.234 121.223 -0.258 0.000 2.012 165 L HA -0.154 3.817 4.340 -0.614 0.000 0.210 165 L C 2.211 178.848 176.870 -0.388 0.000 1.073 165 L CA 1.549 56.183 54.840 -0.343 0.000 0.748 165 L CB -0.670 41.222 42.059 -0.279 0.000 0.891 165 L HN 0.163 nan 8.230 nan 0.000 0.431 166 V N -0.378 119.270 119.914 -0.443 0.000 2.295 166 V HA -0.308 3.443 4.120 -0.614 0.000 0.246 166 V C 2.587 178.489 176.094 -0.319 0.000 1.049 166 V CA 2.058 64.131 62.300 -0.378 0.000 1.024 166 V CB -0.579 31.031 31.823 -0.354 0.000 0.648 166 V HN 0.447 nan 8.190 nan 0.000 0.447 167 L N -0.664 120.340 121.223 -0.366 0.000 2.083 167 L HA -0.169 3.803 4.340 -0.614 0.000 0.209 167 L C 2.421 179.111 176.870 -0.300 0.000 1.083 167 L CA 1.132 55.762 54.840 -0.349 0.000 0.752 167 L CB -0.498 41.280 42.059 -0.469 0.000 0.899 167 L HN 0.262 nan 8.230 nan 0.000 0.433 168 I N -0.176 120.191 120.570 -0.338 0.000 2.226 168 I HA -0.239 3.562 4.170 -0.614 0.000 0.245 168 I C 2.656 178.630 176.117 -0.237 0.000 1.100 168 I CA 1.448 62.553 61.300 -0.327 0.000 1.374 168 I CB -1.060 36.589 38.000 -0.586 0.000 1.057 168 I HN 0.306 nan 8.210 nan 0.000 0.413 169 R N 0.437 120.799 120.500 -0.231 0.000 2.096 169 R HA -0.183 3.788 4.340 -0.614 0.000 0.235 169 R C 2.223 178.425 176.300 -0.164 0.000 1.127 169 R CA 1.189 57.188 56.100 -0.169 0.000 0.968 169 R CB -0.291 29.911 30.300 -0.162 0.000 0.861 169 R HN 0.548 nan 8.270 nan 0.000 0.440 170 Q N 0.497 120.180 119.800 -0.195 0.000 2.050 170 Q HA -0.174 3.797 4.340 -0.614 0.000 0.202 170 Q C 2.253 178.105 176.000 -0.247 0.000 0.980 170 Q CA 1.225 56.909 55.803 -0.199 0.000 0.840 170 Q CB -0.235 28.378 28.738 -0.208 0.000 0.898 170 Q HN 0.201 nan 8.270 nan 0.000 0.424 171 L N 0.399 121.457 121.223 -0.275 0.000 2.013 171 L HA -0.196 3.776 4.340 -0.614 0.000 0.212 171 L C 2.173 178.901 176.870 -0.237 0.000 1.073 171 L CA 1.557 56.184 54.840 -0.354 0.000 0.753 171 L CB -0.495 41.430 42.059 -0.224 0.000 0.890 171 L HN -0.015 nan 8.230 nan 0.000 0.432 172 V N -0.041 119.797 119.914 -0.125 0.000 2.343 172 V HA -0.271 3.480 4.120 -0.614 0.000 0.247 172 V C 2.762 178.835 176.094 -0.036 0.000 1.051 172 V CA 1.648 63.922 62.300 -0.043 0.000 1.036 172 V CB -1.235 30.566 31.823 -0.037 0.000 0.654 172 V HN 0.640 nan 8.190 nan 0.000 0.451 173 A N -0.046 122.729 122.820 -0.074 0.000 1.873 173 A HA -0.228 3.723 4.320 -0.614 0.000 0.215 173 A C 1.981 179.541 177.584 -0.040 0.000 1.186 173 A CA 1.994 53.999 52.037 -0.053 0.000 0.616 173 A CB -0.646 18.312 19.000 -0.070 0.000 0.823 173 A HN 0.526 nan 8.150 nan 0.000 0.442 174 D N -0.937 119.399 120.400 -0.108 0.000 2.178 174 D HA -0.043 4.228 4.640 -0.614 0.000 0.202 174 D C 1.146 177.511 176.300 0.110 0.000 0.974 174 D CA 0.929 54.874 54.000 -0.092 0.000 0.841 174 D CB -0.285 40.348 40.800 -0.279 0.000 0.953 174 D HN 0.632 nan 8.370 nan 0.000 0.478 175 F N -0.322 119.617 119.950 -0.018 0.000 2.664 175 F HA 0.124 4.283 4.527 -0.613 0.000 0.303 175 F C 0.004 175.796 175.800 -0.014 0.000 1.092 175 F CA -0.653 57.339 58.000 -0.013 0.000 1.305 175 F CB -0.131 38.863 39.000 -0.010 0.000 1.054 175 F HN -0.194 nan 8.300 nan 0.000 0.565 176 N N 1.126 119.913 118.700 0.145 0.000 2.754 176 N HA -0.196 4.176 4.740 -0.614 0.000 0.248 176 N C -0.758 174.790 175.510 0.064 0.000 1.093 176 N CA 0.172 53.267 53.050 0.075 0.000 0.699 176 N CB -1.726 36.796 38.487 0.058 0.000 1.016 176 N HN 0.244 nan 8.380 nan 0.000 0.552 177 L N -0.096 121.171 121.223 0.074 0.000 2.380 177 L HA 0.184 4.156 4.340 -0.614 0.000 0.273 177 L C 0.835 177.722 176.870 0.028 0.000 1.138 177 L CA -0.084 54.791 54.840 0.058 0.000 0.832 177 L CB 0.450 42.553 42.059 0.074 0.000 1.124 177 L HN 0.099 nan 8.230 nan 0.000 0.454 178 D N 3.394 123.805 120.400 0.018 0.000 2.631 178 D HA 0.308 4.580 4.640 -0.614 0.000 0.227 178 D C -0.976 175.326 176.300 0.004 0.000 1.146 178 D CA 0.126 54.129 54.000 0.007 0.000 1.009 178 D CB 0.478 41.279 40.800 0.001 0.000 1.057 178 D HN 0.162 nan 8.370 nan 0.000 0.509 179 V N 1.084 121.000 119.914 0.003 0.000 3.012 179 V HA 0.762 4.514 4.120 -0.614 0.000 0.307 179 V C -1.169 174.914 176.094 -0.019 0.000 1.166 179 V CA -0.811 61.487 62.300 -0.003 0.000 0.974 179 V CB 2.003 33.834 31.823 0.013 0.000 1.040 179 V HN 0.374 nan 8.190 nan 0.000 0.428 180 A N 5.208 128.003 122.820 -0.042 0.000 2.289 180 A HA 0.736 4.688 4.320 -0.614 0.000 0.298 180 A C -0.588 176.931 177.584 -0.108 0.000 1.208 180 A CA -0.366 51.630 52.037 -0.069 0.000 0.845 180 A CB 1.004 19.956 19.000 -0.079 0.000 1.125 180 A HN 1.052 nan 8.150 nan 0.000 0.517 181 V N 3.832 123.696 119.914 -0.084 0.000 2.383 181 V HA 0.318 4.070 4.120 -0.614 0.000 0.275 181 V C -0.157 175.864 176.094 -0.122 0.000 1.036 181 V CA -0.307 61.952 62.300 -0.068 0.000 0.889 181 V CB 1.206 33.020 31.823 -0.016 0.000 0.985 181 V HN 0.589 nan 8.190 nan 0.000 0.459 182 V N 4.428 124.204 119.914 -0.231 0.000 2.357 182 V HA 0.630 4.382 4.120 -0.614 0.000 0.284 182 V C 0.731 176.799 176.094 -0.042 0.000 1.018 182 V CA -0.419 61.738 62.300 -0.238 0.000 0.841 182 V CB 1.624 33.086 31.823 -0.602 0.000 0.991 182 V HN 0.928 nan 8.190 nan 0.000 0.437 183 G N 3.727 112.550 108.800 0.039 0.000 2.338 183 G HA2 0.553 4.145 3.960 -0.614 0.000 0.298 183 G HA3 0.553 4.145 3.960 -0.614 0.000 0.298 183 G C -0.766 174.216 174.900 0.138 0.000 1.140 183 G CA -0.305 44.862 45.100 0.111 0.000 0.860 183 G HN 0.531 nan 8.290 nan 0.000 0.470 184 V N 4.764 124.783 119.914 0.174 0.000 2.459 184 V HA 0.323 4.075 4.120 -0.614 0.000 0.295 184 V C -1.932 174.245 176.094 0.138 0.000 1.029 184 V CA -1.630 60.769 62.300 0.166 0.000 0.874 184 V CB 2.090 34.027 31.823 0.189 0.000 0.985 184 V HN 0.586 nan 8.190 nan 0.000 0.438 185 P HA 0.087 nan 4.420 nan 0.000 0.267 185 P C -0.002 177.352 177.300 0.091 0.000 1.200 185 P CA 0.054 63.213 63.100 0.098 0.000 0.772 185 P CB 0.189 31.935 31.700 0.078 0.000 0.855 186 T N 1.954 116.560 114.554 0.086 0.000 2.867 186 T HA 0.127 4.108 4.350 -0.614 0.000 0.297 186 T C 0.279 175.011 174.700 0.054 0.000 0.989 186 T CA -0.074 62.070 62.100 0.073 0.000 1.159 186 T CB -0.128 68.781 68.868 0.068 0.000 0.928 186 T HN 0.041 nan 8.240 nan 0.000 0.538 187 V N 6.164 126.107 119.914 0.050 0.000 2.498 187 V HA 0.390 4.142 4.120 -0.614 0.000 0.279 187 V C 0.598 176.701 176.094 0.016 0.000 1.048 187 V CA -0.366 61.956 62.300 0.037 0.000 0.967 187 V CB 0.792 32.644 31.823 0.048 0.000 0.988 187 V HN 0.734 nan 8.190 nan 0.000 0.473 188 R N 2.654 123.160 120.500 0.010 0.000 2.807 188 R HA 0.494 4.465 4.340 -0.614 0.000 0.276 188 R C -0.563 175.731 176.300 -0.009 0.000 0.979 188 R CA -0.985 55.113 56.100 -0.004 0.000 0.928 188 R CB 1.893 32.196 30.300 0.005 0.000 1.191 188 R HN 0.613 nan 8.270 nan 0.000 0.471 189 E N 0.674 120.861 120.200 -0.022 0.000 2.428 189 E HA -0.012 3.969 4.350 -0.614 0.000 0.257 189 E C 0.889 177.483 176.600 -0.010 0.000 1.197 189 E CA 0.234 56.622 56.400 -0.020 0.000 0.974 189 E CB 0.554 30.237 29.700 -0.029 0.000 0.976 189 E HN 0.768 nan 8.360 nan 0.000 0.463 190 A N 1.546 124.361 122.820 -0.008 0.000 1.972 190 A HA -0.205 3.747 4.320 -0.614 0.000 0.219 190 A C 1.363 178.944 177.584 -0.005 0.000 1.169 190 A CA 1.987 54.021 52.037 -0.004 0.000 0.635 190 A CB -0.398 18.599 19.000 -0.004 0.000 0.810 190 A HN 0.593 nan 8.150 nan 0.000 0.446 191 D N -2.549 117.846 120.400 -0.008 0.000 2.349 191 D HA 0.268 4.539 4.640 -0.614 0.000 0.224 191 D C 1.181 177.478 176.300 -0.006 0.000 1.029 191 D CA 1.161 55.156 54.000 -0.008 0.000 0.879 191 D CB -0.284 40.510 40.800 -0.010 0.000 0.906 191 D HN 0.744 nan 8.370 nan 0.000 0.528 192 G N -0.007 108.790 108.800 -0.005 0.000 2.253 192 G HA2 -0.228 3.363 3.960 -0.614 0.000 0.209 192 G HA3 -0.228 3.363 3.960 -0.614 0.000 0.209 192 G C -0.026 174.870 174.900 -0.006 0.000 0.997 192 G CA -0.080 45.019 45.100 -0.001 0.000 0.640 192 G HN 0.440 nan 8.290 nan 0.000 0.496 193 L N 2.577 123.791 121.223 -0.015 0.000 2.513 193 L HA 0.666 4.638 4.340 -0.614 0.000 0.272 193 L C 0.996 177.848 176.870 -0.030 0.000 1.187 193 L CA 0.294 55.120 54.840 -0.023 0.000 0.895 193 L CB 0.379 42.420 42.059 -0.031 0.000 1.147 193 L HN 1.007 nan 8.230 nan 0.000 0.483 194 A N 7.048 129.852 122.820 -0.026 0.000 2.492 194 A HA 0.275 4.226 4.320 -0.614 0.000 0.254 194 A C 0.414 177.955 177.584 -0.072 0.000 1.091 194 A CA -0.307 51.714 52.037 -0.027 0.000 0.768 194 A CB -0.336 18.660 19.000 -0.006 0.000 1.028 194 A HN 0.851 nan 8.150 nan 0.000 0.498 195 M N 2.204 121.741 119.600 -0.105 0.000 2.245 195 M HA 0.293 4.405 4.480 -0.614 0.000 0.344 195 M C 0.512 176.619 176.300 -0.322 0.000 1.170 195 M CA 0.820 55.965 55.300 -0.258 0.000 1.135 195 M CB 0.616 33.033 32.600 -0.304 0.000 1.574 195 M HN 0.709 nan 8.290 nan 0.000 0.452 196 S N 0.148 115.577 115.700 -0.452 0.000 2.543 196 S HA 0.250 4.351 4.470 -0.614 0.000 0.274 196 S C 0.426 174.911 174.600 -0.191 0.000 1.149 196 S CA -0.741 57.325 58.200 -0.224 0.000 0.866 196 S CB 1.686 64.852 63.200 -0.058 0.000 1.111 196 S HN 0.733 nan 8.310 nan 0.000 0.457 197 S N 2.524 118.274 115.700 0.084 0.000 2.383 197 S HA -0.176 3.925 4.470 -0.614 0.000 0.229 197 S C 1.925 176.456 174.600 -0.115 0.000 1.030 197 S CA 1.681 59.930 58.200 0.082 0.000 1.002 197 S CB -0.349 62.962 63.200 0.186 0.000 0.829 197 S HN 0.785 nan 8.310 nan 0.000 0.467 198 R N 1.557 122.021 120.500 -0.061 0.000 2.237 198 R HA 0.057 4.028 4.340 -0.614 0.000 0.219 198 R C 1.120 177.362 176.300 -0.098 0.000 1.080 198 R CA 1.244 57.307 56.100 -0.061 0.000 0.995 198 R CB -0.572 29.811 30.300 0.139 0.000 0.875 198 R HN 0.217 nan 8.270 nan 0.000 0.462 199 N N 1.611 120.244 118.700 -0.111 0.000 2.364 199 N HA -0.103 4.268 4.740 -0.614 0.000 0.183 199 N C 1.296 176.737 175.510 -0.115 0.000 1.022 199 N CA 1.006 54.002 53.050 -0.090 0.000 0.883 199 N CB -0.200 38.220 38.487 -0.113 0.000 0.965 199 N HN 0.392 nan 8.380 nan 0.000 0.438 200 R N -0.451 119.915 120.500 -0.224 0.000 2.241 200 R HA -0.064 3.908 4.340 -0.614 0.000 0.224 200 R C 1.096 177.289 176.300 -0.179 0.000 1.101 200 R CA 0.763 56.727 56.100 -0.228 0.000 0.995 200 R CB -0.254 29.871 30.300 -0.292 0.000 0.870 200 R HN 0.483 nan 8.270 nan 0.000 0.463 201 Y N 0.506 120.802 120.300 -0.008 0.000 2.544 201 Y HA 0.075 4.256 4.550 -0.615 0.000 0.286 201 Y C 0.770 176.662 175.900 -0.013 0.000 1.141 201 Y CA -0.454 57.641 58.100 -0.009 0.000 1.299 201 Y CB 0.238 38.691 38.460 -0.011 0.000 1.030 201 Y HN -0.086 nan 8.280 nan 0.000 0.543 202 L N 2.012 123.297 121.223 0.103 0.000 2.331 202 L HA 0.121 4.093 4.340 -0.614 0.000 0.278 202 L C 0.069 176.960 176.870 0.035 0.000 1.106 202 L CA -0.786 54.088 54.840 0.056 0.000 0.824 202 L CB 0.330 42.404 42.059 0.024 0.000 1.142 202 L HN 0.199 nan 8.230 nan 0.000 0.443 203 D N 3.242 123.659 120.400 0.029 0.000 2.398 203 D HA 0.157 4.428 4.640 -0.614 0.000 0.247 203 D C -2.045 174.259 176.300 0.007 0.000 1.227 203 D CA -1.910 52.100 54.000 0.017 0.000 0.980 203 D CB 0.342 41.151 40.800 0.015 0.000 1.106 203 D HN 0.134 nan 8.370 nan 0.000 0.493 204 P HA -0.093 nan 4.420 nan 0.000 0.215 204 P C 1.204 178.502 177.300 -0.002 0.000 1.153 204 P CA 2.450 65.549 63.100 -0.001 0.000 0.853 204 P CB -0.089 31.610 31.700 -0.002 0.000 0.788 205 A N -0.391 122.428 122.820 -0.001 0.000 1.898 205 A HA -0.251 3.701 4.320 -0.614 0.000 0.216 205 A C 2.217 179.799 177.584 -0.003 0.000 1.181 205 A CA 1.581 53.617 52.037 -0.003 0.000 0.620 205 A CB -1.275 17.724 19.000 -0.003 0.000 0.819 205 A HN 0.200 nan 8.150 nan 0.000 0.442 206 Q N -1.097 118.703 119.800 -0.001 0.000 2.119 206 Q HA -0.191 3.781 4.340 -0.614 0.000 0.201 206 Q C 2.281 178.278 176.000 -0.004 0.000 0.972 206 Q CA 1.584 57.387 55.803 -0.001 0.000 0.847 206 Q CB -0.185 28.556 28.738 0.005 0.000 0.903 206 Q HN 0.612 nan 8.270 nan 0.000 0.433 207 R N 1.169 121.667 120.500 -0.004 0.000 2.081 207 R HA -0.105 3.866 4.340 -0.614 0.000 0.235 207 R C 1.932 178.225 176.300 -0.012 0.000 1.131 207 R CA 1.701 57.795 56.100 -0.010 0.000 0.960 207 R CB -0.680 29.613 30.300 -0.013 0.000 0.856 207 R HN 0.214 nan 8.270 nan 0.000 0.436 208 A N 0.396 123.210 122.820 -0.010 0.000 1.898 208 A HA 0.031 3.982 4.320 -0.614 0.000 0.216 208 A C 2.413 179.991 177.584 -0.010 0.000 1.181 208 A CA 1.654 53.685 52.037 -0.010 0.000 0.620 208 A CB -1.087 17.908 19.000 -0.008 0.000 0.819 208 A HN 0.511 nan 8.150 nan 0.000 0.442 209 A N -0.180 122.634 122.820 -0.009 0.000 1.972 209 A HA 0.205 4.156 4.320 -0.614 0.000 0.219 209 A C 2.390 179.967 177.584 -0.012 0.000 1.169 209 A CA 1.776 53.807 52.037 -0.010 0.000 0.635 209 A CB -0.873 18.121 19.000 -0.010 0.000 0.810 209 A HN 1.088 nan 8.150 nan 0.000 0.446 210 A N -0.634 122.178 122.820 -0.013 0.000 2.125 210 A HA 0.006 3.957 4.320 -0.614 0.000 0.219 210 A C 2.118 179.692 177.584 -0.016 0.000 1.156 210 A CA 1.416 53.443 52.037 -0.016 0.000 0.671 210 A CB -0.893 18.097 19.000 -0.016 0.000 0.794 210 A HN 0.715 nan 8.150 nan 0.000 0.459 211 V N -0.239 119.667 119.914 -0.014 0.000 2.688 211 V HA -0.207 3.544 4.120 -0.614 0.000 0.256 211 V C 2.644 178.732 176.094 -0.011 0.000 1.084 211 V CA 1.861 64.153 62.300 -0.013 0.000 1.103 211 V CB -0.775 31.041 31.823 -0.011 0.000 0.688 211 V HN 0.628 nan 8.190 nan 0.000 0.480 212 A N -0.321 122.492 122.820 -0.012 0.000 1.978 212 A HA -0.192 3.759 4.320 -0.614 0.000 0.220 212 A C 2.022 179.599 177.584 -0.011 0.000 1.170 212 A CA 2.154 54.185 52.037 -0.011 0.000 0.636 212 A CB -0.507 18.485 19.000 -0.013 0.000 0.810 212 A HN 0.529 nan 8.150 nan 0.000 0.448 213 L N 0.506 121.720 121.223 -0.015 0.000 1.994 213 L HA -0.167 3.805 4.340 -0.614 0.000 0.208 213 L C 3.056 179.921 176.870 -0.007 0.000 1.071 213 L CA 2.404 57.234 54.840 -0.017 0.000 0.745 213 L CB -0.799 41.245 42.059 -0.024 0.000 0.892 213 L HN 0.566 nan 8.230 nan 0.000 0.431 214 S N -0.761 114.936 115.700 -0.005 0.000 2.383 214 S HA -0.114 3.987 4.470 -0.614 0.000 0.227 214 S C 2.160 176.766 174.600 0.010 0.000 1.026 214 S CA 0.718 58.920 58.200 0.003 0.000 0.981 214 S CB -0.776 62.426 63.200 0.003 0.000 0.818 214 S HN 0.307 nan 8.310 nan 0.000 0.472 215 A N 2.327 125.150 122.820 0.005 0.000 1.908 215 A HA 0.231 4.182 4.320 -0.614 0.000 0.218 215 A C 2.556 180.148 177.584 0.013 0.000 1.181 215 A CA 1.896 53.937 52.037 0.007 0.000 0.627 215 A CB -1.532 17.468 19.000 -0.000 0.000 0.818 215 A HN 0.865 nan 8.150 nan 0.000 0.445 216 A N -0.256 122.569 122.820 0.008 0.000 1.877 216 A HA -0.052 3.899 4.320 -0.614 0.000 0.216 216 A C 2.197 179.792 177.584 0.017 0.000 1.186 216 A CA 1.553 53.596 52.037 0.010 0.000 0.620 216 A CB -0.634 18.368 19.000 0.002 0.000 0.822 216 A HN 0.473 nan 8.150 nan 0.000 0.443 217 L N -0.800 120.431 121.223 0.014 0.000 2.056 217 L HA -0.147 3.824 4.340 -0.614 0.000 0.207 217 L C 2.797 179.685 176.870 0.030 0.000 1.078 217 L CA 1.771 56.619 54.840 0.013 0.000 0.749 217 L CB -0.921 41.141 42.059 0.004 0.000 0.901 217 L HN 0.364 nan 8.230 nan 0.000 0.433 218 T N -0.098 114.487 114.554 0.051 0.000 2.777 218 T HA -0.121 3.860 4.350 -0.614 0.000 0.266 218 T C 2.064 176.872 174.700 0.180 0.000 1.040 218 T CA 1.144 63.312 62.100 0.113 0.000 1.141 218 T CB -0.269 68.662 68.868 0.105 0.000 0.868 218 T HN 0.418 nan 8.240 nan 0.000 0.444 219 A N 1.796 124.676 122.820 0.101 0.000 1.892 219 A HA -0.011 3.941 4.320 -0.614 0.000 0.218 219 A C 2.671 180.311 177.584 0.093 0.000 1.188 219 A CA 2.137 54.227 52.037 0.090 0.000 0.631 219 A CB -1.258 17.766 19.000 0.040 0.000 0.822 219 A HN 0.529 nan 8.150 nan 0.000 0.447 220 A N -0.360 122.492 122.820 0.054 0.000 1.902 220 A HA 0.150 4.101 4.320 -0.614 0.000 0.217 220 A C 2.521 180.110 177.584 0.009 0.000 1.181 220 A CA 2.196 54.250 52.037 0.027 0.000 0.623 220 A CB -1.063 17.943 19.000 0.010 0.000 0.818 220 A HN 1.178 nan 8.150 nan 0.000 0.443 221 A N -0.862 121.952 122.820 -0.009 0.000 1.940 221 A HA -0.179 3.772 4.320 -0.614 0.000 0.219 221 A C 1.931 179.390 177.584 -0.209 0.000 1.176 221 A CA 2.003 53.969 52.037 -0.117 0.000 0.631 221 A CB -0.792 18.108 19.000 -0.167 0.000 0.814 221 A HN 0.704 nan 8.150 nan 0.000 0.446 222 H N -0.998 118.069 119.070 -0.006 0.000 2.448 222 H HA 0.296 4.852 4.556 -0.000 0.000 0.292 222 H C 2.333 177.659 175.328 -0.004 0.000 1.035 222 H CA 0.938 56.984 56.048 -0.004 0.000 1.349 222 H CB -0.067 29.693 29.762 -0.003 0.000 1.425 222 H HN 0.499 nan 8.280 nan 0.000 0.539 223 A N 0.982 123.862 122.820 0.099 0.000 2.070 223 A HA -0.075 3.876 4.320 -0.614 0.000 0.220 223 A C 2.370 179.968 177.584 0.022 0.000 1.159 223 A CA 1.229 53.296 52.037 0.051 0.000 0.656 223 A CB -0.844 18.178 19.000 0.037 0.000 0.800 223 A HN 0.459 nan 8.150 nan 0.000 0.453 224 A N -0.041 122.781 122.820 0.002 0.000 2.172 224 A HA -0.022 3.930 4.320 -0.614 0.000 0.216 224 A C 2.217 179.794 177.584 -0.011 0.000 1.154 224 A CA 1.954 53.982 52.037 -0.014 0.000 0.701 224 A CB -1.248 17.730 19.000 -0.037 0.000 0.789 224 A HN 0.755 nan 8.150 nan 0.000 0.465 225 T N -2.712 111.840 114.554 -0.003 0.000 2.929 225 T HA 0.087 4.068 4.350 -0.614 0.000 0.271 225 T C 1.478 176.180 174.700 0.004 0.000 1.085 225 T CA 1.301 63.401 62.100 0.001 0.000 1.125 225 T CB -0.289 68.587 68.868 0.012 0.000 0.874 225 T HN 0.571 nan 8.240 nan 0.000 0.494 226 A N 0.690 123.514 122.820 0.007 0.000 2.345 226 A HA 0.682 4.633 4.320 -0.614 0.000 0.225 226 A C 1.247 178.833 177.584 0.003 0.000 1.243 226 A CA 0.233 52.274 52.037 0.006 0.000 0.875 226 A CB -0.623 18.383 19.000 0.009 0.000 0.929 226 A HN 1.304 nan 8.150 nan 0.000 0.502 227 G N -2.507 106.292 108.800 -0.000 0.000 2.525 227 G HA2 0.311 3.903 3.960 -0.614 0.000 0.685 227 G HA3 0.311 3.903 3.960 -0.614 0.000 0.685 227 G C 0.736 175.634 174.900 -0.004 0.000 1.290 227 G CA -0.221 44.877 45.100 -0.003 0.000 0.915 227 G HN 1.164 nan 8.290 nan 0.000 0.548 228 A N -0.998 121.819 122.820 -0.005 0.000 1.898 228 A HA 0.062 4.013 4.320 -0.614 0.000 0.216 228 A C 2.279 179.862 177.584 -0.001 0.000 1.181 228 A CA 2.683 54.717 52.037 -0.005 0.000 0.620 228 A CB -0.483 18.513 19.000 -0.006 0.000 0.819 228 A HN 1.177 nan 8.150 nan 0.000 0.442 229 Q N -0.132 119.668 119.800 0.000 0.000 2.084 229 Q HA -0.015 3.956 4.340 -0.614 0.000 0.202 229 Q C 2.067 178.069 176.000 0.004 0.000 0.978 229 Q CA 1.999 57.804 55.803 0.003 0.000 0.844 229 Q CB -0.600 28.140 28.738 0.003 0.000 0.898 229 Q HN 0.563 nan 8.270 nan 0.000 0.426 230 A N 0.208 123.030 122.820 0.004 0.000 1.902 230 A HA -0.101 3.851 4.320 -0.614 0.000 0.217 230 A C 2.267 179.856 177.584 0.009 0.000 1.181 230 A CA 1.931 53.973 52.037 0.007 0.000 0.623 230 A CB -1.191 17.813 19.000 0.008 0.000 0.818 230 A HN 0.501 nan 8.150 nan 0.000 0.443 231 A N -0.233 122.590 122.820 0.006 0.000 1.858 231 A HA -0.076 3.875 4.320 -0.614 0.000 0.216 231 A C 2.200 179.788 177.584 0.007 0.000 1.190 231 A CA 1.571 53.612 52.037 0.005 0.000 0.617 231 A CB -0.726 18.272 19.000 -0.004 0.000 0.827 231 A HN 0.467 nan 8.150 nan 0.000 0.443 232 L N -0.496 120.731 121.223 0.006 0.000 2.012 232 L HA -0.235 3.737 4.340 -0.614 0.000 0.210 232 L C 2.165 179.042 176.870 0.011 0.000 1.073 232 L CA 1.691 56.537 54.840 0.010 0.000 0.748 232 L CB -0.643 41.422 42.059 0.010 0.000 0.891 232 L HN 0.327 nan 8.230 nan 0.000 0.431 233 D N -0.223 120.183 120.400 0.010 0.000 2.144 233 D HA -0.127 4.144 4.640 -0.614 0.000 0.200 233 D C 2.197 178.503 176.300 0.010 0.000 0.978 233 D CA 1.343 55.349 54.000 0.009 0.000 0.833 233 D CB -0.076 40.729 40.800 0.008 0.000 0.961 233 D HN 0.324 nan 8.370 nan 0.000 0.470 234 A N 1.047 123.874 122.820 0.011 0.000 1.877 234 A HA -0.040 3.911 4.320 -0.614 0.000 0.216 234 A C 2.318 179.909 177.584 0.012 0.000 1.186 234 A CA 2.223 54.268 52.037 0.013 0.000 0.620 234 A CB -0.852 18.159 19.000 0.019 0.000 0.822 234 A HN 0.225 nan 8.150 nan 0.000 0.443 235 A N -0.278 122.550 122.820 0.013 0.000 1.883 235 A HA -0.194 3.758 4.320 -0.614 0.000 0.217 235 A C 2.195 179.783 177.584 0.008 0.000 1.186 235 A CA 2.284 54.328 52.037 0.011 0.000 0.624 235 A CB -0.471 18.536 19.000 0.012 0.000 0.822 235 A HN 0.452 nan 8.150 nan 0.000 0.444 236 R N 0.164 120.670 120.500 0.009 0.000 2.096 236 R HA -0.029 3.942 4.340 -0.614 0.000 0.235 236 R C 2.137 178.439 176.300 0.004 0.000 1.127 236 R CA 1.912 58.016 56.100 0.007 0.000 0.968 236 R CB -0.928 29.378 30.300 0.010 0.000 0.861 236 R HN 0.410 nan 8.270 nan 0.000 0.440 237 A N -0.373 122.450 122.820 0.005 0.000 1.902 237 A HA -0.094 3.857 4.320 -0.614 0.000 0.217 237 A C 2.322 179.907 177.584 0.001 0.000 1.181 237 A CA 1.760 53.799 52.037 0.003 0.000 0.623 237 A CB -0.719 18.284 19.000 0.004 0.000 0.818 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.116 120.031 119.914 0.002 0.000 2.295 238 V HA -0.265 3.487 4.120 -0.614 0.000 0.246 238 V C 2.576 178.668 176.094 -0.004 0.000 1.049 238 V CA 2.022 64.322 62.300 -0.000 0.000 1.024 238 V CB -0.832 30.992 31.823 0.001 0.000 0.648 238 V HN 0.568 nan 8.190 nan 0.000 0.447 239 L N -0.184 121.036 121.223 -0.004 0.000 2.046 239 L HA -0.189 3.783 4.340 -0.614 0.000 0.208 239 L C 2.301 179.166 176.870 -0.008 0.000 1.077 239 L CA 1.539 56.374 54.840 -0.009 0.000 0.747 239 L CB -0.770 41.283 42.059 -0.011 0.000 0.896 239 L HN 0.317 nan 8.230 nan 0.000 0.432 240 D N 0.195 120.592 120.400 -0.005 0.000 2.263 240 D HA -0.117 4.155 4.640 -0.614 0.000 0.208 240 D C 2.090 178.388 176.300 -0.005 0.000 0.971 240 D CA 1.287 55.285 54.000 -0.004 0.000 0.867 240 D CB 0.058 40.857 40.800 -0.001 0.000 0.929 240 D HN 0.325 nan 8.370 nan 0.000 0.492 241 A N 0.109 122.926 122.820 -0.005 0.000 2.206 241 A HA 0.320 4.272 4.320 -0.614 0.000 0.211 241 A C 1.256 178.836 177.584 -0.006 0.000 1.158 241 A CA 0.565 52.599 52.037 -0.005 0.000 0.761 241 A CB 0.066 19.063 19.000 -0.004 0.000 0.801 241 A HN 0.133 nan 8.150 nan 0.000 0.473 242 A N 0.878 123.694 122.820 -0.008 0.000 2.582 242 A HA 0.574 4.526 4.320 -0.614 0.000 0.336 242 A C -1.075 176.503 177.584 -0.010 0.000 1.445 242 A CA -1.391 50.641 52.037 -0.009 0.000 0.997 242 A CB 0.336 19.329 19.000 -0.011 0.000 1.148 242 A HN 0.194 nan 8.150 nan 0.000 0.514 243 P HA -0.149 nan 4.420 nan 0.000 0.216 243 P C 1.293 178.587 177.300 -0.010 0.000 1.150 243 P CA 1.933 65.027 63.100 -0.009 0.000 0.837 243 P CB 0.137 31.833 31.700 -0.007 0.000 0.786 244 G N -0.515 108.279 108.800 -0.011 0.000 3.181 244 G HA2 0.202 3.794 3.960 -0.614 0.000 0.219 244 G HA3 0.202 3.794 3.960 -0.614 0.000 0.219 244 G C 0.110 175.001 174.900 -0.015 0.000 1.182 244 G CA -0.029 45.064 45.100 -0.012 0.000 0.791 244 G HN 0.179 nan 8.290 nan 0.000 0.537 245 V N 1.159 121.063 119.914 -0.017 0.000 2.357 245 V HA 0.657 4.408 4.120 -0.614 0.000 0.284 245 V C 0.035 176.115 176.094 -0.024 0.000 1.018 245 V CA -0.978 61.309 62.300 -0.022 0.000 0.841 245 V CB 1.244 33.053 31.823 -0.023 0.000 0.991 245 V HN 0.280 nan 8.190 nan 0.000 0.437 246 A N 5.528 128.330 122.820 -0.029 0.000 2.273 246 A HA 0.708 4.659 4.320 -0.614 0.000 0.320 246 A C -0.323 177.237 177.584 -0.041 0.000 1.358 246 A CA -0.437 51.583 52.037 -0.029 0.000 0.910 246 A CB 0.681 19.665 19.000 -0.026 0.000 1.159 246 A HN 0.635 nan 8.150 nan 0.000 0.526 247 V N 2.919 122.811 119.914 -0.038 0.000 2.555 247 V HA 0.049 3.801 4.120 -0.614 0.000 0.286 247 V C 1.135 177.198 176.094 -0.051 0.000 1.044 247 V CA 0.582 62.849 62.300 -0.055 0.000 1.026 247 V CB 1.261 33.063 31.823 -0.034 0.000 0.981 247 V HN 1.055 nan 8.190 nan 0.000 0.480 248 D N 2.823 123.162 120.400 -0.102 0.000 2.269 248 D HA 0.059 4.330 4.640 -0.614 0.000 0.220 248 D C 0.048 176.369 176.300 0.036 0.000 0.962 248 D CA 0.977 54.941 54.000 -0.060 0.000 0.884 248 D CB 0.384 41.115 40.800 -0.116 0.000 1.023 248 D HN 0.618 nan 8.370 nan 0.000 0.484 249 Y N -1.493 118.812 120.300 0.009 0.000 2.609 249 Y HA 0.621 4.802 4.550 -0.616 0.000 0.336 249 Y C -1.876 174.029 175.900 0.009 0.000 1.129 249 Y CA -1.842 56.264 58.100 0.011 0.000 1.040 249 Y CB 0.932 39.402 38.460 0.017 0.000 1.310 249 Y HN -0.144 nan 8.280 nan 0.000 0.460 250 L N 2.703 124.094 121.223 0.280 0.000 2.555 250 L HA 0.631 4.603 4.340 -0.614 0.000 0.264 250 L C -1.804 175.162 176.870 0.159 0.000 0.972 250 L CA -0.347 54.605 54.840 0.186 0.000 0.876 250 L CB 1.511 43.617 42.059 0.078 0.000 1.216 250 L HN 0.770 nan 8.230 nan 0.000 0.415 251 E N 4.395 124.691 120.200 0.159 0.000 2.256 251 E HA 0.422 4.404 4.350 -0.614 0.000 0.268 251 E C -1.577 175.041 176.600 0.030 0.000 0.877 251 E CA -0.777 55.660 56.400 0.062 0.000 0.757 251 E CB 3.041 32.737 29.700 -0.007 0.000 1.183 251 E HN 0.506 nan 8.360 nan 0.000 0.418 252 L N 3.289 124.516 121.223 0.008 0.000 2.282 252 L HA 0.459 4.430 4.340 -0.614 0.000 0.288 252 L C -0.667 176.193 176.870 -0.016 0.000 1.033 252 L CA -0.065 54.770 54.840 -0.009 0.000 0.807 252 L CB 0.451 42.505 42.059 -0.008 0.000 1.209 252 L HN 0.349 nan 8.230 nan 0.000 0.423 253 R N 1.915 122.402 120.500 -0.023 0.000 2.855 253 R HA 0.401 4.373 4.340 -0.614 0.000 0.266 253 R C -1.110 175.183 176.300 -0.012 0.000 1.034 253 R CA -0.844 55.247 56.100 -0.016 0.000 0.944 253 R CB 1.206 31.501 30.300 -0.008 0.000 1.219 253 R HN 0.808 nan 8.270 nan 0.000 0.474 254 D N -0.255 120.145 120.400 -0.001 0.000 2.369 254 D HA 0.001 4.272 4.640 -0.614 0.000 0.241 254 D C 1.510 177.833 176.300 0.038 0.000 1.271 254 D CA -0.327 53.678 54.000 0.008 0.000 0.942 254 D CB 0.403 41.206 40.800 0.005 0.000 1.129 254 D HN 0.590 nan 8.370 nan 0.000 0.476 255 I N -3.728 116.874 120.570 0.053 0.000 2.756 255 I HA 0.129 3.931 4.170 -0.614 0.000 0.262 255 I C 1.521 177.747 176.117 0.181 0.000 1.225 255 I CA 1.013 62.393 61.300 0.134 0.000 1.472 255 I CB -0.516 37.552 38.000 0.113 0.000 1.094 255 I HN 0.378 nan 8.210 nan 0.000 0.454 256 G N 0.936 109.783 108.800 0.078 0.000 3.189 256 G HA2 0.347 3.939 3.960 -0.614 0.000 0.225 256 G HA3 0.347 3.939 3.960 -0.614 0.000 0.225 256 G C 0.969 175.878 174.900 0.016 0.000 1.159 256 G CA -0.213 44.902 45.100 0.025 0.000 0.763 256 G HN 0.481 nan 8.290 nan 0.000 0.549 257 L N -1.549 119.710 121.223 0.060 0.000 4.560 257 L HA -0.170 3.802 4.340 -0.614 0.000 0.415 257 L C 1.518 178.383 176.870 -0.010 0.000 1.123 257 L CA -0.039 54.820 54.840 0.031 0.000 0.991 257 L CB -1.916 40.155 42.059 0.021 0.000 2.127 257 L HN 0.352 nan 8.230 nan 0.000 0.765 258 G N -0.187 108.607 108.800 -0.009 0.000 2.535 258 G HA2 0.522 4.114 3.960 -0.614 0.000 0.282 258 G HA3 0.522 4.114 3.960 -0.614 0.000 0.282 258 G C -2.468 172.424 174.900 -0.014 0.000 1.350 258 G CA -0.851 44.239 45.100 -0.017 0.000 1.039 258 G HN -0.010 nan 8.290 nan 0.000 0.509 259 P HA 0.120 nan 4.420 nan 0.000 0.265 259 P C -0.051 177.242 177.300 -0.010 0.000 1.193 259 P CA -0.202 62.890 63.100 -0.013 0.000 0.765 259 P CB 0.544 32.236 31.700 -0.012 0.000 0.823 260 M N 6.600 126.194 119.600 -0.011 0.000 2.238 260 M HA 0.204 4.316 4.480 -0.614 0.000 0.350 260 M C -2.128 174.167 176.300 -0.009 0.000 1.321 260 M CA -1.460 53.834 55.300 -0.010 0.000 1.097 260 M CB -0.305 32.288 32.600 -0.012 0.000 1.713 260 M HN 0.220 nan 8.290 nan 0.000 0.455 261 P HA 0.167 nan 4.420 nan 0.000 0.278 261 P C 0.324 177.619 177.300 -0.007 0.000 1.266 261 P CA -0.382 62.714 63.100 -0.007 0.000 0.807 261 P CB 0.755 32.451 31.700 -0.006 0.000 1.094 262 L N -0.546 120.673 121.223 -0.006 0.000 2.017 262 L HA -0.044 3.927 4.340 -0.614 0.000 0.208 262 L C 1.006 177.872 176.870 -0.006 0.000 1.073 262 L CA 1.398 56.235 54.840 -0.006 0.000 0.745 262 L CB -0.523 41.533 42.059 -0.005 0.000 0.894 262 L HN 0.420 nan 8.230 nan 0.000 0.432 263 N N -0.333 118.363 118.700 -0.006 0.000 2.314 263 N HA 0.541 4.913 4.740 -0.614 0.000 0.294 263 N C -0.210 175.295 175.510 -0.007 0.000 1.029 263 N CA 0.447 53.492 53.050 -0.007 0.000 0.845 263 N CB 2.534 41.018 38.487 -0.006 0.000 1.321 263 N HN 0.207 nan 8.380 nan 0.000 0.481 264 G N 0.408 109.203 108.800 -0.010 0.000 2.332 264 G HA2 -0.027 3.564 3.960 -0.614 0.000 0.265 264 G HA3 -0.027 3.564 3.960 -0.614 0.000 0.265 264 G C -1.511 173.381 174.900 -0.013 0.000 1.329 264 G CA -0.694 44.400 45.100 -0.010 0.000 0.949 264 G HN 0.375 nan 8.290 nan 0.000 0.476 265 S N -0.359 115.334 115.700 -0.011 0.000 2.554 265 S HA 0.794 4.895 4.470 -0.614 0.000 0.278 265 S C 0.551 175.141 174.600 -0.017 0.000 1.242 265 S CA 0.351 58.542 58.200 -0.015 0.000 1.051 265 S CB 1.262 64.458 63.200 -0.006 0.000 0.986 265 S HN 1.648 nan 8.310 nan 0.000 0.502 266 G N 0.958 109.739 108.800 -0.032 0.000 2.827 266 G HA2 0.715 4.307 3.960 -0.614 0.000 0.296 266 G HA3 0.715 4.307 3.960 -0.614 0.000 0.296 266 G C -1.671 173.178 174.900 -0.084 0.000 1.362 266 G CA -0.794 44.282 45.100 -0.040 0.000 0.809 266 G HN 0.519 nan 8.290 nan 0.000 0.522 267 R N -1.044 119.389 120.500 -0.112 0.000 2.574 267 R HA 0.633 4.605 4.340 -0.614 0.000 0.288 267 R C -1.773 174.447 176.300 -0.133 0.000 1.004 267 R CA -0.627 55.346 56.100 -0.212 0.000 0.895 267 R CB 1.699 31.734 30.300 -0.442 0.000 1.191 267 R HN 0.512 nan 8.270 nan 0.000 0.444 268 L N 5.175 126.330 121.223 -0.113 0.000 2.296 268 L HA 0.612 4.583 4.340 -0.614 0.000 0.286 268 L C -1.699 175.155 176.870 -0.025 0.000 1.023 268 L CA -0.389 54.423 54.840 -0.046 0.000 0.812 268 L CB 1.269 43.310 42.059 -0.030 0.000 1.223 268 L HN 0.606 nan 8.230 nan 0.000 0.421 269 L N 5.885 127.137 121.223 0.048 0.000 2.346 269 L HA 0.777 4.749 4.340 -0.614 0.000 0.276 269 L C -0.560 176.440 176.870 0.216 0.000 1.006 269 L CA -0.572 54.353 54.840 0.142 0.000 0.817 269 L CB 1.911 44.103 42.059 0.223 0.000 1.272 269 L HN 0.400 nan 8.230 nan 0.000 0.421 270 V N 1.711 121.694 119.914 0.114 0.000 2.925 270 V HA 0.968 4.719 4.120 -0.614 0.000 0.311 270 V C -1.202 174.718 176.094 -0.291 0.000 1.104 270 V CA -0.250 62.016 62.300 -0.057 0.000 0.954 270 V CB 2.037 33.833 31.823 -0.044 0.000 1.022 270 V HN 0.904 nan 8.190 nan 0.000 0.427 271 A N 4.607 127.031 122.820 -0.660 0.000 2.422 271 A HA 1.053 5.005 4.320 -0.614 0.000 0.302 271 A C -0.587 176.779 177.584 -0.363 0.000 1.041 271 A CA 0.005 51.702 52.037 -0.566 0.000 0.708 271 A CB 1.846 20.336 19.000 -0.850 0.000 1.257 271 A HN 2.189 nan 8.150 nan 0.000 0.414 272 A N 1.872 124.571 122.820 -0.201 0.000 2.594 272 A HA 0.814 4.765 4.320 -0.614 0.000 0.295 272 A C -0.756 176.776 177.584 -0.086 0.000 1.071 272 A CA -0.682 51.279 52.037 -0.127 0.000 0.685 272 A CB 1.268 20.212 19.000 -0.094 0.000 1.285 272 A HN 0.803 nan 8.150 nan 0.000 0.405 273 R N 0.142 120.604 120.500 -0.064 0.000 2.460 273 R HA 0.633 4.604 4.340 -0.614 0.000 0.303 273 R C -1.597 174.683 176.300 -0.034 0.000 0.968 273 R CA -0.573 55.500 56.100 -0.046 0.000 0.889 273 R CB 1.368 31.642 30.300 -0.043 0.000 1.123 273 R HN 0.483 nan 8.270 nan 0.000 0.455 274 L N 2.966 124.175 121.223 -0.024 0.000 2.345 274 L HA 0.360 4.332 4.340 -0.614 0.000 0.274 274 L C 0.900 177.762 176.870 -0.013 0.000 0.999 274 L CA 0.295 55.125 54.840 -0.016 0.000 0.849 274 L CB 1.575 43.628 42.059 -0.009 0.000 1.220 274 L HN 0.962 nan 8.230 nan 0.000 0.422 275 G N 2.483 111.273 108.800 -0.017 0.000 2.596 275 G HA2 -0.413 3.179 3.960 -0.614 0.000 0.304 275 G HA3 -0.413 3.179 3.960 -0.614 0.000 0.304 275 G C 0.804 175.686 174.900 -0.030 0.000 1.189 275 G CA 0.666 45.754 45.100 -0.020 0.000 0.986 275 G HN 0.694 nan 8.290 nan 0.000 0.548 276 T N -1.851 112.679 114.554 -0.039 0.000 3.107 276 T HA 0.475 4.457 4.350 -0.614 0.000 0.249 276 T C 0.751 175.412 174.700 -0.065 0.000 1.096 276 T CA 1.407 63.470 62.100 -0.061 0.000 1.012 276 T CB 0.176 68.991 68.868 -0.088 0.000 0.977 276 T HN 0.731 nan 8.240 nan 0.000 0.527 277 T N 2.456 116.991 114.554 -0.032 0.000 2.771 277 T HA 0.492 4.473 4.350 -0.614 0.000 0.281 277 T C -0.450 174.245 174.700 -0.008 0.000 0.982 277 T CA -0.709 61.389 62.100 -0.003 0.000 0.978 277 T CB 1.882 70.787 68.868 0.062 0.000 0.930 277 T HN 0.246 nan 8.240 nan 0.000 0.447 278 R N 3.595 124.087 120.500 -0.013 0.000 2.265 278 R HA 0.585 4.556 4.340 -0.614 0.000 0.319 278 R C -0.938 175.350 176.300 -0.021 0.000 1.006 278 R CA -0.490 55.590 56.100 -0.032 0.000 0.880 278 R CB 0.352 30.624 30.300 -0.046 0.000 1.077 278 R HN 0.565 nan 8.270 nan 0.000 0.454 279 L N 5.825 127.026 121.223 -0.036 0.000 2.330 279 L HA 0.589 4.560 4.340 -0.614 0.000 0.271 279 L C -0.961 175.877 176.870 -0.054 0.000 1.013 279 L CA -1.390 53.433 54.840 -0.029 0.000 0.816 279 L CB 1.604 43.647 42.059 -0.026 0.000 1.287 279 L HN 0.539 nan 8.230 nan 0.000 0.435 280 L N -0.766 120.442 121.223 -0.025 0.000 2.371 280 L HA 0.903 4.874 4.340 -0.614 0.000 0.262 280 L C -1.091 175.786 176.870 0.011 0.000 1.006 280 L CA -0.401 54.427 54.840 -0.021 0.000 0.818 280 L CB 1.856 43.929 42.059 0.024 0.000 1.354 280 L HN 0.412 nan 8.230 nan 0.000 0.415 281 D N -0.139 120.272 120.400 0.019 0.000 2.671 281 D HA 0.565 4.837 4.640 -0.614 0.000 0.273 281 D C -1.880 174.445 176.300 0.040 0.000 1.264 281 D CA -0.070 53.949 54.000 0.032 0.000 0.788 281 D CB 2.243 43.049 40.800 0.009 0.000 1.324 281 D HN 1.051 nan 8.370 nan 0.000 0.424 282 N N -0.002 118.714 118.700 0.027 0.000 2.859 282 N HA 0.626 4.997 4.740 -0.614 0.000 0.250 282 N C -1.823 173.658 175.510 -0.048 0.000 1.341 282 N CA -0.770 52.272 53.050 -0.015 0.000 0.881 282 N CB 1.597 40.065 38.487 -0.032 0.000 1.516 282 N HN 0.413 nan 8.380 nan 0.000 0.503 283 I N -0.092 120.421 120.570 -0.094 0.000 2.913 283 I HA 0.727 4.528 4.170 -0.614 0.000 0.302 283 I C -0.789 175.247 176.117 -0.136 0.000 1.246 283 I CA -1.106 60.142 61.300 -0.088 0.000 1.010 283 I CB 2.085 40.057 38.000 -0.046 0.000 1.259 283 I HN 0.975 nan 8.210 nan 0.000 0.434 284 A N 6.882 129.633 122.820 -0.114 0.000 2.498 284 A HA 0.521 4.473 4.320 -0.614 0.000 0.239 284 A C -0.699 176.829 177.584 -0.093 0.000 1.068 284 A CA 0.248 52.221 52.037 -0.107 0.000 0.766 284 A CB 0.025 18.985 19.000 -0.067 0.000 1.003 284 A HN 0.460 nan 8.150 nan 0.000 0.497 285 I N 1.708 122.226 120.570 -0.086 0.000 2.582 285 I HA 0.396 4.198 4.170 -0.614 0.000 0.292 285 I C -0.616 175.465 176.117 -0.059 0.000 1.066 285 I CA -0.516 60.740 61.300 -0.074 0.000 1.053 285 I CB 1.969 39.932 38.000 -0.063 0.000 1.241 285 I HN 0.611 nan 8.210 nan 0.000 0.421 286 E N 6.213 126.378 120.200 -0.059 0.000 2.199 286 E HA 0.601 4.582 4.350 -0.614 0.000 0.265 286 E C -0.945 175.634 176.600 -0.036 0.000 0.882 286 E CA -0.512 55.862 56.400 -0.043 0.000 0.759 286 E CB 2.960 32.634 29.700 -0.044 0.000 1.148 286 E HN 0.403 nan 8.360 nan 0.000 0.412 287 I N 0.128 120.682 120.570 -0.026 0.000 2.509 287 I HA 0.439 4.241 4.170 -0.614 0.000 0.293 287 I C 0.955 177.064 176.117 -0.014 0.000 1.020 287 I CA -0.325 60.963 61.300 -0.019 0.000 1.088 287 I CB 2.082 40.072 38.000 -0.017 0.000 1.267 287 I HN 0.692 nan 8.210 nan 0.000 0.430 288 G N 2.891 111.685 108.800 -0.011 0.000 2.137 288 G HA2 -0.235 3.356 3.960 -0.614 0.000 0.237 288 G HA3 -0.235 3.356 3.960 -0.614 0.000 0.237 288 G C 0.217 175.112 174.900 -0.008 0.000 1.002 288 G CA 0.192 45.288 45.100 -0.008 0.000 0.702 288 G HN 0.745 nan 8.290 nan 0.000 0.515 289 T N 0.000 114.548 114.554 -0.010 0.000 3.816 289 T HA 0.000 3.981 4.350 -0.614 0.000 0.228 289 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 289 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658