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 2a88_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAXXXXXXX XXXXDDDLAQ 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 0.000 176.108 176.117 -0.014 0.000 1.063 3 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 3 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 4 P HA 0.438 nan 4.420 nan 0.000 0.272 4 P C -0.573 176.784 177.300 0.095 0.000 1.230 4 P CA -0.451 62.684 63.100 0.059 0.000 0.788 4 P CB 0.510 32.248 31.700 0.064 0.000 0.949 5 A N 1.447 124.341 122.820 0.124 0.000 2.462 5 A HA 0.391 4.238 4.320 -0.789 0.000 0.243 5 A C -0.673 176.975 177.584 0.108 0.000 1.076 5 A CA 0.073 52.125 52.037 0.024 0.000 0.773 5 A CB -0.600 18.390 19.000 -0.016 0.000 1.010 5 A HN 0.522 nan 8.150 nan 0.000 0.493 6 F N 3.229 123.050 119.950 -0.214 0.000 2.539 6 F HA 0.444 4.497 4.527 -0.789 0.000 0.318 6 F C -0.563 175.028 175.800 -0.348 0.000 1.135 6 F CA -0.567 57.352 58.000 -0.137 0.000 0.915 6 F CB 1.518 40.521 39.000 0.004 0.000 1.176 6 F HN 0.633 nan 8.300 nan 0.000 0.440 7 H N 6.256 124.929 119.070 -0.661 0.000 2.623 7 H HA 0.301 4.384 4.556 -0.789 0.000 0.299 7 H C -2.542 172.292 175.328 -0.824 0.000 1.052 7 H CA -1.903 53.830 56.048 -0.524 0.000 1.231 7 H CB 1.008 30.598 29.762 -0.287 0.000 1.389 7 H HN 0.342 nan 8.280 nan 0.000 0.469 8 P HA 0.025 nan 4.420 nan 0.000 0.268 8 P C 1.087 178.301 177.300 -0.144 0.000 1.204 8 P CA 0.667 63.605 63.100 -0.272 0.000 0.768 8 P CB 0.648 32.369 31.700 0.035 0.000 0.842 9 G N 0.688 109.443 108.800 -0.075 0.000 2.155 9 G HA2 -0.195 3.292 3.960 -0.789 0.000 0.257 9 G HA3 -0.195 3.292 3.960 -0.789 0.000 0.257 9 G C 0.013 174.877 174.900 -0.060 0.000 0.983 9 G CA -0.079 45.001 45.100 -0.034 0.000 0.676 9 G HN 0.545 nan 8.290 nan 0.000 0.528 10 E N -1.175 118.958 120.200 -0.112 0.000 2.359 10 E HA 0.598 4.475 4.350 -0.789 0.000 0.266 10 E C -0.307 176.238 176.600 -0.090 0.000 0.920 10 E CA -1.259 55.083 56.400 -0.097 0.000 0.788 10 E CB 1.758 31.390 29.700 -0.114 0.000 1.279 10 E HN 0.252 nan 8.360 nan 0.000 0.438 11 L N 2.065 123.250 121.223 -0.064 0.000 2.410 11 L HA 0.193 4.060 4.340 -0.789 0.000 0.273 11 L C -0.513 176.311 176.870 -0.076 0.000 1.144 11 L CA 0.265 55.078 54.840 -0.044 0.000 0.863 11 L CB 0.022 42.057 42.059 -0.039 0.000 1.140 11 L HN 0.276 nan 8.230 nan 0.000 0.463 12 N N 4.553 123.213 118.700 -0.067 0.000 2.399 12 N HA 0.374 4.641 4.740 -0.789 0.000 0.280 12 N C -1.428 173.871 175.510 -0.351 0.000 1.008 12 N CA -0.478 52.455 53.050 -0.195 0.000 0.894 12 N CB 2.292 40.739 38.487 -0.067 0.000 1.273 12 N HN 0.332 nan 8.380 nan 0.000 0.486 13 V N 3.269 122.921 119.914 -0.436 0.000 2.435 13 V HA 0.476 4.123 4.120 -0.789 0.000 0.290 13 V C -0.931 174.892 176.094 -0.452 0.000 1.030 13 V CA -0.471 61.652 62.300 -0.294 0.000 0.881 13 V CB 0.436 32.190 31.823 -0.115 0.000 0.983 13 V HN 0.520 nan 8.190 nan 0.000 0.445 14 Y N 1.685 122.090 120.300 0.175 0.000 2.512 14 Y HA 0.465 4.541 4.550 -0.789 0.000 0.348 14 Y C 0.966 177.036 175.900 0.283 0.000 0.990 14 Y CA -0.676 57.542 58.100 0.197 0.000 1.033 14 Y CB 2.567 41.131 38.460 0.174 0.000 1.259 14 Y HN 0.498 nan 8.280 nan 0.000 0.461 15 S N 0.344 116.271 115.700 0.379 0.000 2.554 15 S HA 0.293 4.290 4.470 -0.789 0.000 0.227 15 S C 0.478 175.280 174.600 0.337 0.000 1.050 15 S CA -0.044 58.316 58.200 0.267 0.000 0.927 15 S CB 0.555 63.828 63.200 0.122 0.000 0.859 15 S HN 0.664 nan 8.310 nan 0.000 0.494 16 A N 2.834 125.837 122.820 0.305 0.000 2.362 16 A HA 0.526 4.372 4.320 -0.789 0.000 0.276 16 A C -1.689 176.022 177.584 0.211 0.000 1.153 16 A CA -1.361 50.806 52.037 0.217 0.000 0.813 16 A CB 0.186 19.255 19.000 0.115 0.000 1.081 16 A HN 0.048 nan 8.150 nan 0.000 0.507 17 P HA -0.170 nan 4.420 nan 0.000 0.216 17 P C 1.748 178.952 177.300 -0.161 0.000 1.153 17 P CA 2.062 65.153 63.100 -0.015 0.000 0.858 17 P CB 0.188 31.912 31.700 0.040 0.000 0.789 18 G N -0.644 108.105 108.800 -0.085 0.000 2.432 18 G HA2 -0.245 3.241 3.960 -0.789 0.000 0.219 18 G HA3 -0.245 3.241 3.960 -0.789 0.000 0.219 18 G C 1.215 176.015 174.900 -0.166 0.000 1.135 18 G CA 0.891 45.923 45.100 -0.113 0.000 0.767 18 G HN 0.191 nan 8.290 nan 0.000 0.550 19 D N 0.127 120.428 120.400 -0.165 0.000 2.103 19 D HA -0.060 4.107 4.640 -0.789 0.000 0.199 19 D C 2.818 178.808 176.300 -0.516 0.000 0.978 19 D CA 0.607 54.446 54.000 -0.269 0.000 0.829 19 D CB -0.494 40.216 40.800 -0.149 0.000 0.981 19 D HN 0.160 nan 8.370 nan 0.000 0.464 20 V N 1.468 121.065 119.914 -0.528 0.000 2.332 20 V HA -0.256 3.391 4.120 -0.789 0.000 0.248 20 V C 2.500 178.322 176.094 -0.453 0.000 1.055 20 V CA 1.852 63.794 62.300 -0.596 0.000 1.038 20 V CB -0.867 30.496 31.823 -0.767 0.000 0.651 20 V HN 0.184 nan 8.190 nan 0.000 0.450 21 A N -0.071 122.523 122.820 -0.376 0.000 1.883 21 A HA -0.273 3.574 4.320 -0.789 0.000 0.217 21 A C 2.014 179.454 177.584 -0.240 0.000 1.186 21 A CA 2.189 54.062 52.037 -0.272 0.000 0.624 21 A CB -0.651 18.221 19.000 -0.212 0.000 0.822 21 A HN 0.541 nan 8.150 nan 0.000 0.444 22 D N -0.516 119.738 120.400 -0.243 0.000 2.117 22 D HA -0.078 4.089 4.640 -0.789 0.000 0.198 22 D C 2.087 178.246 176.300 -0.235 0.000 0.982 22 D CA 1.375 55.253 54.000 -0.204 0.000 0.828 22 D CB -0.387 40.306 40.800 -0.178 0.000 0.967 22 D HN 0.208 nan 8.370 nan 0.000 0.464 23 V N 0.477 120.196 119.914 -0.325 0.000 2.358 23 V HA -0.188 3.459 4.120 -0.789 0.000 0.246 23 V C 2.564 178.447 176.094 -0.351 0.000 1.047 23 V CA 1.728 63.814 62.300 -0.356 0.000 1.035 23 V CB -0.475 31.069 31.823 -0.465 0.000 0.658 23 V HN 0.189 nan 8.190 nan 0.000 0.452 24 S N -0.135 115.375 115.700 -0.315 0.000 2.359 24 S HA -0.282 3.715 4.470 -0.789 0.000 0.224 24 S C 2.253 176.733 174.600 -0.201 0.000 1.035 24 S CA 2.086 60.135 58.200 -0.252 0.000 1.018 24 S CB -0.369 62.703 63.200 -0.213 0.000 0.876 24 S HN 0.543 nan 8.310 nan 0.000 0.448 25 R N 0.491 120.883 120.500 -0.180 0.000 2.091 25 R HA -0.080 3.786 4.340 -0.789 0.000 0.238 25 R C 2.388 178.608 176.300 -0.133 0.000 1.136 25 R CA 1.511 57.529 56.100 -0.137 0.000 0.959 25 R CB -0.772 29.454 30.300 -0.123 0.000 0.856 25 R HN 0.482 nan 8.270 nan 0.000 0.437 26 A N 1.055 123.782 122.820 -0.155 0.000 1.902 26 A HA -0.128 3.718 4.320 -0.789 0.000 0.217 26 A C 2.226 179.724 177.584 -0.143 0.000 1.181 26 A CA 1.240 53.196 52.037 -0.135 0.000 0.623 26 A CB -0.496 18.421 19.000 -0.139 0.000 0.818 26 A HN 0.354 nan 8.150 nan 0.000 0.443 27 L N -1.176 119.923 121.223 -0.207 0.000 2.056 27 L HA -0.158 3.708 4.340 -0.789 0.000 0.207 27 L C 2.850 179.647 176.870 -0.122 0.000 1.078 27 L CA 1.329 56.047 54.840 -0.202 0.000 0.749 27 L CB -0.445 41.423 42.059 -0.318 0.000 0.901 27 L HN 0.336 nan 8.230 nan 0.000 0.433 28 R N -0.033 120.399 120.500 -0.114 0.000 2.096 28 R HA -0.139 3.728 4.340 -0.789 0.000 0.235 28 R C 2.246 178.511 176.300 -0.058 0.000 1.127 28 R CA 1.116 57.171 56.100 -0.076 0.000 0.968 28 R CB -0.411 29.845 30.300 -0.073 0.000 0.861 28 R HN 0.337 nan 8.270 nan 0.000 0.440 29 L N 0.532 121.716 121.223 -0.064 0.000 2.265 29 L HA -0.126 3.741 4.340 -0.789 0.000 0.215 29 L C 2.352 179.199 176.870 -0.037 0.000 1.117 29 L CA 1.428 56.239 54.840 -0.048 0.000 0.782 29 L CB -0.505 41.523 42.059 -0.050 0.000 0.914 29 L HN 0.362 nan 8.230 nan 0.000 0.441 30 T N -4.150 110.381 114.554 -0.040 0.000 3.148 30 T HA 0.173 4.050 4.350 -0.789 0.000 0.253 30 T C 1.435 176.125 174.700 -0.016 0.000 1.134 30 T CA 0.547 62.633 62.100 -0.024 0.000 1.051 30 T CB 0.426 69.282 68.868 -0.019 0.000 0.959 30 T HN 0.466 nan 8.240 nan 0.000 0.525 31 G N 1.491 110.279 108.800 -0.021 0.000 2.176 31 G HA2 -0.217 3.270 3.960 -0.789 0.000 0.232 31 G HA3 -0.217 3.270 3.960 -0.789 0.000 0.232 31 G C 0.123 175.018 174.900 -0.009 0.000 0.986 31 G CA -0.391 44.702 45.100 -0.012 0.000 0.643 31 G HN 0.630 nan 8.290 nan 0.000 0.522 32 R N 0.875 121.365 120.500 -0.016 0.000 2.267 32 R HA 0.417 4.284 4.340 -0.789 0.000 0.319 32 R C 0.597 176.888 176.300 -0.015 0.000 1.067 32 R CA -0.402 55.692 56.100 -0.009 0.000 0.936 32 R CB 0.620 30.913 30.300 -0.013 0.000 1.006 32 R HN 0.266 nan 8.270 nan 0.000 0.452 33 R N 1.518 122.020 120.500 0.002 0.000 2.490 33 R HA 0.191 4.058 4.340 -0.789 0.000 0.280 33 R C -0.301 176.006 176.300 0.012 0.000 1.077 33 R CA -0.309 55.796 56.100 0.008 0.000 1.065 33 R CB 0.998 31.314 30.300 0.026 0.000 1.003 33 R HN 0.262 nan 8.270 nan 0.000 0.470 34 V N 4.995 124.913 119.914 0.007 0.000 2.394 34 V HA 0.320 3.967 4.120 -0.789 0.000 0.282 34 V C 0.028 176.156 176.094 0.056 0.000 1.031 34 V CA -0.485 61.820 62.300 0.008 0.000 0.881 34 V CB 1.560 33.365 31.823 -0.029 0.000 0.982 34 V HN 0.626 nan 8.190 nan 0.000 0.451 35 M N 5.711 125.361 119.600 0.083 0.000 2.383 35 M HA 0.566 4.572 4.480 -0.789 0.000 0.325 35 M C -0.990 175.393 176.300 0.139 0.000 1.092 35 M CA -0.812 54.597 55.300 0.183 0.000 0.961 35 M CB 1.660 34.367 32.600 0.178 0.000 1.672 35 M HN 0.493 nan 8.290 nan 0.000 0.438 36 L N 3.707 125.045 121.223 0.191 0.000 2.333 36 L HA 0.684 4.550 4.340 -0.789 0.000 0.280 36 L C -1.279 175.661 176.870 0.116 0.000 1.004 36 L CA -0.464 54.444 54.840 0.113 0.000 0.820 36 L CB 1.712 43.815 42.059 0.074 0.000 1.247 36 L HN 0.463 nan 8.230 nan 0.000 0.416 37 V N 6.678 126.615 119.914 0.040 0.000 2.284 37 V HA 0.445 4.092 4.120 -0.789 0.000 0.274 37 V C -2.283 173.788 176.094 -0.038 0.000 1.023 37 V CA -1.341 60.944 62.300 -0.026 0.000 0.808 37 V CB 1.105 32.906 31.823 -0.036 0.000 1.035 37 V HN 0.701 nan 8.190 nan 0.000 0.445 38 P HA 0.409 nan 4.420 nan 0.000 0.281 38 P C -0.105 177.234 177.300 0.065 0.000 1.252 38 P CA 0.178 63.289 63.100 0.018 0.000 0.778 38 P CB 1.046 32.788 31.700 0.069 0.000 0.895 39 T N -0.532 114.071 114.554 0.081 0.000 2.865 39 T HA 0.544 4.420 4.350 -0.789 0.000 0.294 39 T C 0.315 175.051 174.700 0.059 0.000 1.119 39 T CA -0.847 61.288 62.100 0.059 0.000 1.007 39 T CB 1.084 69.884 68.868 -0.114 0.000 1.225 39 T HN 0.147 nan 8.240 nan 0.000 0.515 40 M N 1.395 121.016 119.600 0.034 0.000 2.560 40 M HA 0.395 4.401 4.480 -0.789 0.000 0.297 40 M C 1.157 177.426 176.300 -0.051 0.000 1.201 40 M CA 0.013 55.321 55.300 0.013 0.000 0.973 40 M CB -0.167 32.462 32.600 0.048 0.000 1.401 40 M HN 1.232 nan 8.290 nan 0.000 0.497 41 G N 1.330 110.052 108.800 -0.129 0.000 2.693 41 G HA2 -0.066 3.421 3.960 -0.789 0.000 0.226 41 G HA3 -0.066 3.421 3.960 -0.789 0.000 0.226 41 G C 0.180 174.976 174.900 -0.174 0.000 1.354 41 G CA -0.177 44.830 45.100 -0.155 0.000 0.873 41 G HN 1.148 nan 8.290 nan 0.000 0.562 42 A N -1.998 120.757 122.820 -0.107 0.000 2.610 42 A HA -0.033 3.814 4.320 -0.789 0.000 0.299 42 A C 0.719 178.272 177.584 -0.051 0.000 1.487 42 A CA 1.720 53.730 52.037 -0.045 0.000 0.743 42 A CB -1.980 17.025 19.000 0.008 0.000 1.070 42 A HN 1.825 nan 8.150 nan 0.000 0.439 43 L N 0.793 121.926 121.223 -0.150 0.000 2.426 43 L HA 0.593 4.460 4.340 -0.789 0.000 0.271 43 L C 0.930 177.853 176.870 0.090 0.000 1.169 43 L CA 0.094 54.806 54.840 -0.214 0.000 0.836 43 L CB 0.521 42.450 42.059 -0.216 0.000 1.112 43 L HN 0.867 nan 8.230 nan 0.000 0.465 44 H N -1.066 118.249 119.070 0.408 0.000 3.048 44 H HA 0.347 4.430 4.556 -0.788 0.000 0.296 44 H C 0.133 175.538 175.328 0.129 0.000 1.508 44 H CA -0.889 55.262 56.048 0.172 0.000 1.250 44 H CB 0.465 30.286 29.762 0.098 0.000 1.896 44 H HN 0.309 nan 8.280 nan 0.000 0.604 45 E N 0.209 120.596 120.200 0.312 0.000 2.204 45 E HA -0.101 3.775 4.350 -0.789 0.000 0.195 45 E C 2.085 178.786 176.600 0.168 0.000 0.990 45 E CA 1.240 57.745 56.400 0.176 0.000 0.821 45 E CB -0.615 29.152 29.700 0.110 0.000 0.750 45 E HN 0.850 nan 8.360 nan 0.000 0.477 46 G N 0.446 109.444 108.800 0.330 0.000 2.440 46 G HA2 -0.276 3.211 3.960 -0.789 0.000 0.218 46 G HA3 -0.276 3.211 3.960 -0.789 0.000 0.218 46 G C 1.234 176.091 174.900 -0.071 0.000 1.154 46 G CA 1.159 46.342 45.100 0.138 0.000 0.767 46 G HN 0.376 nan 8.290 nan 0.000 0.552 47 H N 0.111 119.109 119.070 -0.121 0.000 2.357 47 H HA 0.119 4.203 4.556 -0.786 0.000 0.301 47 H C 2.608 177.894 175.328 -0.070 0.000 1.082 47 H CA 0.969 56.936 56.048 -0.135 0.000 1.342 47 H CB -0.125 29.493 29.762 -0.241 0.000 1.389 47 H HN 0.224 nan 8.280 nan 0.000 0.511 48 L N 0.146 121.413 121.223 0.074 0.000 2.131 48 L HA -0.167 3.700 4.340 -0.789 0.000 0.210 48 L C 2.708 179.583 176.870 0.009 0.000 1.092 48 L CA 0.748 55.607 54.840 0.032 0.000 0.759 48 L CB -0.542 41.539 42.059 0.035 0.000 0.903 48 L HN 0.372 nan 8.230 nan 0.000 0.435 49 A N 0.453 123.286 122.820 0.022 0.000 1.933 49 A HA -0.137 3.710 4.320 -0.789 0.000 0.218 49 A C 2.259 179.836 177.584 -0.012 0.000 1.175 49 A CA 1.270 53.315 52.037 0.014 0.000 0.628 49 A CB -0.548 18.475 19.000 0.037 0.000 0.814 49 A HN 0.365 nan 8.150 nan 0.000 0.444 50 L N -0.637 120.582 121.223 -0.007 0.000 2.017 50 L HA -0.154 3.713 4.340 -0.789 0.000 0.208 50 L C 2.507 179.248 176.870 -0.216 0.000 1.073 50 L CA 1.127 55.940 54.840 -0.045 0.000 0.745 50 L CB -0.836 41.235 42.059 0.019 0.000 0.894 50 L HN 0.224 nan 8.230 nan 0.000 0.432 51 V N 0.101 119.931 119.914 -0.140 0.000 2.295 51 V HA -0.284 3.363 4.120 -0.789 0.000 0.246 51 V C 2.653 178.628 176.094 -0.198 0.000 1.049 51 V CA 1.826 64.020 62.300 -0.176 0.000 1.024 51 V CB -0.656 31.117 31.823 -0.084 0.000 0.648 51 V HN 0.408 nan 8.190 nan 0.000 0.447 52 R N 0.138 120.563 120.500 -0.125 0.000 2.096 52 R HA -0.099 3.768 4.340 -0.789 0.000 0.235 52 R C 2.407 178.631 176.300 -0.127 0.000 1.127 52 R CA 1.401 57.443 56.100 -0.096 0.000 0.968 52 R CB -0.595 29.679 30.300 -0.044 0.000 0.861 52 R HN 0.545 nan 8.270 nan 0.000 0.440 53 A N 1.170 123.889 122.820 -0.169 0.000 1.933 53 A HA -0.092 3.754 4.320 -0.789 0.000 0.218 53 A C 2.350 179.720 177.584 -0.356 0.000 1.175 53 A CA 1.616 53.562 52.037 -0.153 0.000 0.628 53 A CB -0.594 18.394 19.000 -0.021 0.000 0.814 53 A HN 0.389 nan 8.150 nan 0.000 0.444 54 A N -0.472 121.870 122.820 -0.796 0.000 1.930 54 A HA -0.108 3.739 4.320 -0.789 0.000 0.217 54 A C 2.080 179.508 177.584 -0.260 0.000 1.175 54 A CA 1.569 53.110 52.037 -0.827 0.000 0.627 54 A CB -0.324 18.161 19.000 -0.859 0.000 0.815 54 A HN 0.382 nan 8.150 nan 0.000 0.443 55 K N -0.458 119.825 120.400 -0.194 0.000 2.288 55 K HA -0.017 3.830 4.320 -0.789 0.000 0.201 55 K C 1.924 178.499 176.600 -0.041 0.000 1.048 55 K CA 0.644 56.880 56.287 -0.085 0.000 0.956 55 K CB -0.138 32.321 32.500 -0.069 0.000 0.746 55 K HN 0.416 nan 8.250 nan 0.000 0.461 56 R N 0.652 121.130 120.500 -0.038 0.000 2.237 56 R HA -0.014 3.853 4.340 -0.789 0.000 0.219 56 R C 0.347 176.662 176.300 0.024 0.000 1.080 56 R CA 0.213 56.314 56.100 0.002 0.000 0.995 56 R CB 0.117 30.428 30.300 0.017 0.000 0.875 56 R HN -0.121 nan 8.270 nan 0.000 0.462 57 V N 3.745 123.680 119.914 0.034 0.000 2.415 57 V HA 0.108 3.754 4.120 -0.789 0.000 0.267 57 V C -2.105 174.010 176.094 0.036 0.000 1.042 57 V CA -1.695 60.638 62.300 0.055 0.000 1.000 57 V CB 0.718 32.597 31.823 0.093 0.000 1.015 57 V HN 0.003 nan 8.190 nan 0.000 0.478 58 P HA 0.174 nan 4.420 nan 0.000 0.263 58 P C 1.038 178.354 177.300 0.026 0.000 1.195 58 P CA 1.281 64.396 63.100 0.025 0.000 0.762 58 P CB 0.543 32.257 31.700 0.023 0.000 0.799 59 G N 2.105 110.920 108.800 0.025 0.000 2.179 59 G HA2 -0.258 3.228 3.960 -0.789 0.000 0.260 59 G HA3 -0.258 3.228 3.960 -0.789 0.000 0.260 59 G C 0.340 175.259 174.900 0.031 0.000 0.977 59 G CA 0.261 45.379 45.100 0.029 0.000 0.641 59 G HN 0.782 nan 8.290 nan 0.000 0.533 60 S N -0.678 115.040 115.700 0.030 0.000 2.560 60 S HA 0.532 4.529 4.470 -0.789 0.000 0.284 60 S C 0.304 174.926 174.600 0.036 0.000 1.327 60 S CA -0.111 58.108 58.200 0.031 0.000 1.055 60 S CB 2.313 65.532 63.200 0.032 0.000 0.868 60 S HN 1.023 nan 8.310 nan 0.000 0.506 61 V N 3.571 123.505 119.914 0.032 0.000 2.383 61 V HA 0.287 3.933 4.120 -0.789 0.000 0.275 61 V C -0.022 176.096 176.094 0.040 0.000 1.036 61 V CA -0.735 61.595 62.300 0.049 0.000 0.889 61 V CB 1.140 32.967 31.823 0.006 0.000 0.985 61 V HN 0.819 nan 8.190 nan 0.000 0.459 62 V N 6.319 126.260 119.914 0.045 0.000 2.432 62 V HA 0.358 4.005 4.120 -0.789 0.000 0.275 62 V C 0.041 176.167 176.094 0.053 0.000 1.043 62 V CA -0.416 61.896 62.300 0.020 0.000 0.925 62 V CB 1.648 33.456 31.823 -0.025 0.000 0.985 62 V HN 0.599 nan 8.190 nan 0.000 0.466 63 V N 6.028 125.974 119.914 0.053 0.000 2.384 63 V HA 0.426 4.073 4.120 -0.789 0.000 0.287 63 V C -0.141 176.001 176.094 0.080 0.000 1.020 63 V CA -0.529 61.821 62.300 0.084 0.000 0.850 63 V CB 1.837 33.701 31.823 0.068 0.000 0.987 63 V HN 0.610 nan 8.190 nan 0.000 0.436 64 V N 4.636 124.606 119.914 0.092 0.000 2.384 64 V HA 0.494 4.140 4.120 -0.789 0.000 0.287 64 V C 0.330 176.498 176.094 0.123 0.000 1.020 64 V CA -0.408 61.935 62.300 0.072 0.000 0.850 64 V CB 1.944 33.782 31.823 0.025 0.000 0.987 64 V HN 0.986 nan 8.190 nan 0.000 0.436 65 S N 5.646 121.426 115.700 0.133 0.000 2.578 65 S HA 0.808 4.805 4.470 -0.789 0.000 0.283 65 S C -0.676 173.967 174.600 0.072 0.000 1.195 65 S CA -0.666 57.627 58.200 0.156 0.000 1.050 65 S CB 1.486 64.824 63.200 0.230 0.000 1.012 65 S HN 0.502 nan 8.310 nan 0.000 0.511 66 I N 2.913 123.503 120.570 0.034 0.000 2.439 66 I HA 0.550 4.247 4.170 -0.789 0.000 0.283 66 I C -1.341 174.835 176.117 0.098 0.000 1.023 66 I CA -0.451 60.867 61.300 0.029 0.000 1.100 66 I CB 1.387 39.380 38.000 -0.013 0.000 1.238 66 I HN 0.716 nan 8.210 nan 0.000 0.445 67 F N 6.897 126.812 119.950 -0.058 0.000 2.623 67 F HA 0.492 4.546 4.527 -0.789 0.000 0.323 67 F C -1.482 174.324 175.800 0.009 0.000 1.158 67 F CA -0.707 57.263 58.000 -0.050 0.000 1.030 67 F CB 1.398 40.356 39.000 -0.070 0.000 1.280 67 F HN 0.000 nan 8.300 nan 0.000 0.474 68 V N 5.327 124.829 119.914 -0.686 0.000 2.364 68 V HA 0.237 3.884 4.120 -0.789 0.000 0.272 68 V C 0.011 175.583 176.094 -0.869 0.000 1.036 68 V CA -0.675 61.299 62.300 -0.544 0.000 0.880 68 V CB 1.007 32.653 31.823 -0.296 0.000 0.991 68 V HN 0.712 nan 8.190 nan 0.000 0.460 69 N N 6.422 124.851 118.700 -0.452 0.000 2.497 69 N HA 0.273 4.540 4.740 -0.789 0.000 0.268 69 N C -2.373 173.035 175.510 -0.170 0.000 1.171 69 N CA -0.942 51.977 53.050 -0.219 0.000 0.948 69 N CB 0.760 39.308 38.487 0.102 0.000 1.069 69 N HN 0.404 nan 8.380 nan 0.000 0.460 70 P HA 0.045 nan 4.420 nan 0.000 0.268 70 P C -0.289 176.961 177.300 -0.084 0.000 1.208 70 P CA 0.010 63.035 63.100 -0.124 0.000 0.777 70 P CB 0.425 32.035 31.700 -0.149 0.000 0.875 71 M N 2.173 121.736 119.600 -0.062 0.000 2.246 71 M HA 0.073 4.080 4.480 -0.789 0.000 0.350 71 M C 0.551 176.836 176.300 -0.026 0.000 1.406 71 M CA 0.431 55.709 55.300 -0.038 0.000 1.089 71 M CB -0.254 32.323 32.600 -0.038 0.000 1.782 71 M HN 0.408 nan 8.290 nan 0.000 0.457 72 Q N 2.051 121.846 119.800 -0.008 0.000 2.354 72 Q HA 0.218 4.084 4.340 -0.789 0.000 0.244 72 Q C -0.864 175.173 176.000 0.062 0.000 0.969 72 Q CA -0.371 55.451 55.803 0.031 0.000 0.885 72 Q CB 0.762 29.523 28.738 0.040 0.000 1.241 72 Q HN 0.538 nan 8.270 nan 0.000 0.461 73 F N 1.155 121.092 119.950 -0.022 0.000 2.642 73 F HA 0.087 4.141 4.527 -0.788 0.000 0.371 73 F C 1.492 177.287 175.800 -0.009 0.000 1.120 73 F CA 2.055 60.046 58.000 -0.015 0.000 1.331 73 F CB 0.292 39.286 39.000 -0.011 0.000 1.044 73 F HN 0.797 nan 8.300 nan 0.000 0.594 74 G N 3.256 111.391 108.800 -1.107 0.000 2.196 74 G HA2 -0.188 3.299 3.960 -0.789 0.000 0.268 74 G HA3 -0.188 3.299 3.960 -0.789 0.000 0.268 74 G C 0.202 174.898 174.900 -0.340 0.000 0.975 74 G CA 0.416 45.019 45.100 -0.829 0.000 0.648 74 G HN 1.355 nan 8.290 nan 0.000 0.538 88 D N 2.220 122.610 120.400 -0.016 0.000 2.501 88 D HA 0.085 4.252 4.640 -0.789 0.000 0.226 88 D C 0.533 176.819 176.300 -0.022 0.000 1.198 88 D CA -0.189 53.801 54.000 -0.016 0.000 0.830 88 D CB 0.479 41.273 40.800 -0.011 0.000 1.014 88 D HN 0.148 nan 8.370 nan 0.000 0.496 89 D N 1.051 121.432 120.400 -0.031 0.000 2.092 89 D HA -0.125 4.041 4.640 -0.789 0.000 0.193 89 D C 2.195 178.473 176.300 -0.038 0.000 0.994 89 D CA 0.929 54.902 54.000 -0.046 0.000 0.828 89 D CB 0.031 40.794 40.800 -0.062 0.000 0.963 89 D HN 0.292 nan 8.370 nan 0.000 0.450 90 L N 0.487 121.692 121.223 -0.029 0.000 2.093 90 L HA -0.100 3.766 4.340 -0.789 0.000 0.208 90 L C 2.548 179.405 176.870 -0.023 0.000 1.085 90 L CA 0.965 55.790 54.840 -0.025 0.000 0.755 90 L CB -0.471 41.574 42.059 -0.023 0.000 0.904 90 L HN -0.030 nan 8.230 nan 0.000 0.435 91 A N -0.266 122.541 122.820 -0.022 0.000 1.908 91 A HA -0.258 3.589 4.320 -0.789 0.000 0.218 91 A C 2.259 179.832 177.584 -0.017 0.000 1.181 91 A CA 1.628 53.654 52.037 -0.019 0.000 0.627 91 A CB -0.459 18.530 19.000 -0.017 0.000 0.818 91 A HN 0.482 nan 8.150 nan 0.000 0.445 92 Q N -0.524 119.266 119.800 -0.017 0.000 2.084 92 Q HA -0.108 3.759 4.340 -0.789 0.000 0.202 92 Q C 2.153 178.144 176.000 -0.015 0.000 0.978 92 Q CA 1.454 57.249 55.803 -0.013 0.000 0.844 92 Q CB -0.337 28.393 28.738 -0.013 0.000 0.898 92 Q HN 0.703 nan 8.270 nan 0.000 0.426 93 L N 0.171 121.382 121.223 -0.020 0.000 2.046 93 L HA -0.191 3.675 4.340 -0.789 0.000 0.208 93 L C 2.697 179.559 176.870 -0.013 0.000 1.077 93 L CA 1.193 56.023 54.840 -0.017 0.000 0.747 93 L CB -0.503 41.547 42.059 -0.015 0.000 0.896 93 L HN 0.209 nan 8.230 nan 0.000 0.432 94 R N 0.564 121.055 120.500 -0.016 0.000 2.091 94 R HA -0.192 3.674 4.340 -0.789 0.000 0.238 94 R C 2.294 178.585 176.300 -0.016 0.000 1.136 94 R CA 1.541 57.630 56.100 -0.018 0.000 0.959 94 R CB -0.240 30.046 30.300 -0.024 0.000 0.856 94 R HN 0.345 nan 8.270 nan 0.000 0.437 95 A N 0.832 123.644 122.820 -0.014 0.000 2.019 95 A HA -0.104 3.742 4.320 -0.789 0.000 0.219 95 A C 1.573 179.151 177.584 -0.010 0.000 1.164 95 A CA 1.249 53.279 52.037 -0.012 0.000 0.644 95 A CB -0.176 18.819 19.000 -0.009 0.000 0.805 95 A HN 0.342 nan 8.150 nan 0.000 0.449 96 E N -0.978 119.216 120.200 -0.011 0.000 2.502 96 E HA 0.141 4.018 4.350 -0.789 0.000 0.194 96 E C 1.194 177.787 176.600 -0.012 0.000 1.062 96 E CA 0.625 57.018 56.400 -0.012 0.000 0.867 96 E CB -0.342 29.348 29.700 -0.017 0.000 0.888 96 E HN 0.778 nan 8.360 nan 0.000 0.510 97 G N 1.218 110.013 108.800 -0.008 0.000 2.147 97 G HA2 -0.287 3.200 3.960 -0.789 0.000 0.244 97 G HA3 -0.287 3.200 3.960 -0.789 0.000 0.244 97 G C 0.426 175.331 174.900 0.007 0.000 1.005 97 G CA 0.362 45.461 45.100 -0.002 0.000 0.713 97 G HN 0.187 nan 8.290 nan 0.000 0.515 98 V N 0.189 120.107 119.914 0.006 0.000 2.529 98 V HA 0.193 3.840 4.120 -0.789 0.000 0.292 98 V C 1.420 177.543 176.094 0.049 0.000 1.028 98 V CA 1.066 63.380 62.300 0.024 0.000 1.074 98 V CB 1.334 33.166 31.823 0.015 0.000 0.958 98 V HN 0.540 nan 8.190 nan 0.000 0.481 99 E N 3.945 124.206 120.200 0.101 0.000 2.364 99 E HA 0.286 4.163 4.350 -0.789 0.000 0.196 99 E C -0.102 176.642 176.600 0.240 0.000 0.990 99 E CA 0.406 56.903 56.400 0.162 0.000 0.886 99 E CB 0.537 30.413 29.700 0.293 0.000 0.866 99 E HN 0.607 nan 8.360 nan 0.000 0.493 100 I N 0.937 121.635 120.570 0.214 0.000 2.478 100 I HA 0.385 4.081 4.170 -0.789 0.000 0.287 100 I C -1.006 175.219 176.117 0.180 0.000 1.042 100 I CA -0.878 60.573 61.300 0.252 0.000 1.067 100 I CB 2.000 40.184 38.000 0.308 0.000 1.233 100 I HN -0.129 nan 8.210 nan 0.000 0.431 101 A N 6.269 129.183 122.820 0.156 0.000 2.303 101 A HA 0.710 4.557 4.320 -0.789 0.000 0.320 101 A C -1.273 176.473 177.584 0.270 0.000 1.192 101 A CA -0.331 51.798 52.037 0.153 0.000 0.821 101 A CB 0.895 19.936 19.000 0.067 0.000 1.188 101 A HN 0.529 nan 8.150 nan 0.000 0.492 102 F N 3.635 123.643 119.950 0.097 0.000 2.402 102 F HA 0.557 4.610 4.527 -0.789 0.000 0.355 102 F C 0.426 176.281 175.800 0.091 0.000 1.123 102 F CA -0.804 57.264 58.000 0.114 0.000 1.021 102 F CB 1.755 40.809 39.000 0.091 0.000 1.160 102 F HN 0.454 nan 8.300 nan 0.000 0.451 103 T N 5.193 119.652 114.554 -0.158 0.000 3.466 103 T HA 0.422 4.299 4.350 -0.789 0.000 0.297 103 T C -2.973 171.584 174.700 -0.239 0.000 1.640 103 T CA -1.737 60.253 62.100 -0.183 0.000 1.631 103 T CB 0.303 69.157 68.868 -0.024 0.000 0.928 103 T HN 0.345 nan 8.240 nan 0.000 0.688 104 P HA 0.244 nan 4.420 nan 0.000 0.274 104 P C 0.502 177.787 177.300 -0.026 0.000 1.237 104 P CA -0.016 62.877 63.100 -0.344 0.000 0.793 104 P CB 0.873 32.170 31.700 -0.672 0.000 0.977 105 T N -2.024 112.559 114.554 0.047 0.000 2.849 105 T HA 0.133 4.010 4.350 -0.789 0.000 0.284 105 T C 1.422 176.291 174.700 0.283 0.000 1.004 105 T CA -0.158 62.039 62.100 0.162 0.000 1.021 105 T CB -0.469 68.463 68.868 0.107 0.000 1.013 105 T HN 0.311 nan 8.240 nan 0.000 0.527 106 T N 1.413 116.200 114.554 0.388 0.000 2.720 106 T HA -0.095 3.782 4.350 -0.789 0.000 0.268 106 T C 2.369 177.266 174.700 0.329 0.000 1.037 106 T CA 1.541 63.931 62.100 0.482 0.000 1.144 106 T CB -0.858 68.194 68.868 0.306 0.000 0.864 106 T HN 0.810 nan 8.240 nan 0.000 0.444 107 A N 1.259 124.198 122.820 0.197 0.000 1.933 107 A HA 0.176 4.022 4.320 -0.789 0.000 0.218 107 A C 2.610 180.255 177.584 0.103 0.000 1.175 107 A CA 1.762 53.886 52.037 0.145 0.000 0.628 107 A CB -0.956 18.103 19.000 0.099 0.000 0.814 107 A HN 0.518 nan 8.150 nan 0.000 0.444 108 A N -1.116 121.746 122.820 0.070 0.000 1.929 108 A HA -0.016 3.831 4.320 -0.789 0.000 0.216 108 A C 2.131 179.680 177.584 -0.057 0.000 1.176 108 A CA 1.676 53.724 52.037 0.018 0.000 0.628 108 A CB -0.376 18.637 19.000 0.023 0.000 0.816 108 A HN 0.423 nan 8.150 nan 0.000 0.444 109 M N -1.997 117.526 119.600 -0.127 0.000 2.288 109 M HA 0.049 4.055 4.480 -0.789 0.000 0.266 109 M C 0.016 176.005 176.300 -0.518 0.000 1.072 109 M CA 1.164 56.228 55.300 -0.393 0.000 1.132 109 M CB -0.673 31.503 32.600 -0.705 0.000 1.386 109 M HN 0.481 nan 8.290 nan 0.000 0.432 110 Y N 0.100 120.413 120.300 0.022 0.000 2.480 110 Y HA 0.255 4.332 4.550 -0.789 0.000 0.356 110 Y C -1.476 174.447 175.900 0.038 0.000 0.922 110 Y CA -1.641 56.486 58.100 0.044 0.000 1.146 110 Y CB -0.040 38.468 38.460 0.080 0.000 1.185 110 Y HN 0.124 nan 8.280 nan 0.000 0.624 111 P HA -0.083 nan 4.420 nan 0.000 0.226 111 P C 0.143 177.487 177.300 0.074 0.000 1.153 111 P CA 1.385 64.529 63.100 0.074 0.000 0.777 111 P CB 0.580 32.300 31.700 0.033 0.000 0.794 112 D N -0.557 119.895 120.400 0.086 0.000 2.538 112 D HA 0.237 4.404 4.640 -0.789 0.000 0.231 112 D C 1.244 177.605 176.300 0.103 0.000 1.229 112 D CA 0.286 54.331 54.000 0.075 0.000 0.828 112 D CB 0.946 41.777 40.800 0.051 0.000 1.035 112 D HN 0.086 nan 8.370 nan 0.000 0.495 113 G N 1.409 110.298 108.800 0.148 0.000 2.569 113 G HA2 -0.305 3.182 3.960 -0.789 0.000 0.259 113 G HA3 -0.305 3.182 3.960 -0.789 0.000 0.259 113 G C -0.400 174.620 174.900 0.200 0.000 1.263 113 G CA -0.628 44.559 45.100 0.144 0.000 0.928 113 G HN 0.235 nan 8.290 nan 0.000 0.572 114 L N 1.580 122.869 121.223 0.110 0.000 2.334 114 L HA 0.599 4.465 4.340 -0.789 0.000 0.286 114 L C 1.357 178.289 176.870 0.102 0.000 1.108 114 L CA 0.771 55.686 54.840 0.124 0.000 0.875 114 L CB 0.769 42.856 42.059 0.047 0.000 1.246 114 L HN 0.749 nan 8.230 nan 0.000 0.439 115 R N 1.072 121.643 120.500 0.119 0.000 1.895 115 R HA 0.362 4.229 4.340 -0.789 0.000 0.129 115 R C -0.103 176.236 176.300 0.066 0.000 2.021 115 R CA -0.236 55.908 56.100 0.074 0.000 1.709 115 R CB 0.298 30.635 30.300 0.061 0.000 1.397 115 R HN 0.427 nan 8.270 nan 0.000 0.484 116 T N 1.799 116.386 114.554 0.054 0.000 2.870 116 T HA 0.257 4.133 4.350 -0.789 0.000 0.300 116 T C -0.130 174.614 174.700 0.073 0.000 0.989 116 T CA 0.006 62.133 62.100 0.045 0.000 1.139 116 T CB 1.164 70.041 68.868 0.014 0.000 0.920 116 T HN 0.595 nan 8.240 nan 0.000 0.537 117 T N -1.121 113.481 114.554 0.081 0.000 2.838 117 T HA 0.639 4.516 4.350 -0.789 0.000 0.292 117 T C -0.591 174.182 174.700 0.122 0.000 1.113 117 T CA -0.879 61.288 62.100 0.112 0.000 1.008 117 T CB 0.961 69.903 68.868 0.123 0.000 1.259 117 T HN 0.269 nan 8.240 nan 0.000 0.520 118 V N 1.631 121.638 119.914 0.154 0.000 2.439 118 V HA 0.441 4.088 4.120 -0.789 0.000 0.282 118 V C 0.132 176.315 176.094 0.149 0.000 1.039 118 V CA -0.561 61.861 62.300 0.204 0.000 0.913 118 V CB 1.208 33.174 31.823 0.239 0.000 0.983 118 V HN 0.949 nan 8.190 nan 0.000 0.460 119 Q N 5.888 125.776 119.800 0.146 0.000 2.430 119 Q HA 0.390 4.257 4.340 -0.789 0.000 0.245 119 Q C -2.365 173.670 176.000 0.058 0.000 1.021 119 Q CA -1.571 54.290 55.803 0.097 0.000 0.867 119 Q CB 1.358 30.149 28.738 0.088 0.000 1.210 119 Q HN 0.574 nan 8.270 nan 0.000 0.487 120 P HA 0.134 nan 4.420 nan 0.000 0.273 120 P C -0.030 177.253 177.300 -0.028 0.000 1.250 120 P CA -0.323 62.764 63.100 -0.022 0.000 0.793 120 P CB 0.517 32.218 31.700 0.001 0.000 1.011 121 G N 0.937 109.695 108.800 -0.071 0.000 2.683 121 G HA2 0.178 3.665 3.960 -0.789 0.000 0.260 121 G HA3 0.178 3.665 3.960 -0.789 0.000 0.260 121 G C -1.493 173.381 174.900 -0.043 0.000 1.238 121 G CA -0.782 44.282 45.100 -0.059 0.000 0.934 121 G HN 0.356 nan 8.290 nan 0.000 0.534 122 P HA -0.091 nan 4.420 nan 0.000 0.225 122 P C 1.940 179.220 177.300 -0.033 0.000 1.148 122 P CA 0.176 63.263 63.100 -0.021 0.000 0.779 122 P CB 0.138 31.826 31.700 -0.020 0.000 0.780 123 L N 0.499 121.681 121.223 -0.068 0.000 2.187 123 L HA -0.076 3.790 4.340 -0.789 0.000 0.213 123 L C 2.234 179.047 176.870 -0.095 0.000 1.100 123 L CA 1.752 56.533 54.840 -0.097 0.000 0.765 123 L CB -1.415 40.557 42.059 -0.146 0.000 0.904 123 L HN -0.081 nan 8.230 nan 0.000 0.437 124 A N -0.927 121.854 122.820 -0.065 0.000 2.172 124 A HA 0.116 3.963 4.320 -0.789 0.000 0.216 124 A C 2.233 179.930 177.584 0.187 0.000 1.154 124 A CA 1.206 53.281 52.037 0.064 0.000 0.701 124 A CB -0.787 18.291 19.000 0.130 0.000 0.789 124 A HN 0.544 nan 8.150 nan 0.000 0.465 125 A N -0.717 122.156 122.820 0.089 0.000 2.267 125 A HA 0.260 4.106 4.320 -0.789 0.000 0.213 125 A C 0.728 178.350 177.584 0.062 0.000 1.192 125 A CA -0.095 51.992 52.037 0.085 0.000 0.851 125 A CB 0.072 19.101 19.000 0.049 0.000 0.881 125 A HN 0.566 nan 8.150 nan 0.000 0.494 126 E N -0.731 119.492 120.200 0.038 0.000 2.250 126 E HA 0.572 4.448 4.350 -0.789 0.000 0.265 126 E C 0.223 176.814 176.600 -0.015 0.000 1.033 126 E CA -0.612 55.778 56.400 -0.016 0.000 0.888 126 E CB 1.045 30.710 29.700 -0.057 0.000 1.151 126 E HN 0.236 nan 8.360 nan 0.000 0.412 127 L N -0.048 121.082 121.223 -0.155 0.000 5.712 127 L HA -0.411 3.456 4.340 -0.789 0.000 0.053 127 L C 1.671 178.558 176.870 0.028 0.000 2.787 127 L CA 1.284 55.911 54.840 -0.355 0.000 1.527 127 L CB -1.041 40.823 42.059 -0.325 0.000 2.908 127 L HN 0.622 nan 8.230 nan 0.000 0.994 128 E N 0.524 120.865 120.200 0.235 0.000 2.268 128 E HA -0.089 3.788 4.350 -0.789 0.000 0.195 128 E C 1.798 178.518 176.600 0.201 0.000 0.995 128 E CA 1.303 57.876 56.400 0.288 0.000 0.836 128 E CB -0.301 29.604 29.700 0.340 0.000 0.763 128 E HN 0.724 nan 8.360 nan 0.000 0.491 129 G N 0.383 109.364 108.800 0.301 0.000 2.650 129 G HA2 -0.057 3.430 3.960 -0.789 0.000 0.214 129 G HA3 -0.057 3.430 3.960 -0.789 0.000 0.214 129 G C 1.486 176.459 174.900 0.122 0.000 1.136 129 G CA 0.587 45.832 45.100 0.242 0.000 0.789 129 G HN 0.353 nan 8.290 nan 0.000 0.536 130 G N 1.801 110.659 108.800 0.096 0.000 2.464 130 G HA2 -0.081 3.406 3.960 -0.789 0.000 0.214 130 G HA3 -0.081 3.406 3.960 -0.789 0.000 0.214 130 G C 0.116 175.046 174.900 0.051 0.000 1.218 130 G CA 1.019 46.156 45.100 0.063 0.000 0.794 130 G HN 0.381 nan 8.290 nan 0.000 0.542 131 P HA 0.037 nan 4.420 nan 0.000 0.220 131 P C 0.594 177.890 177.300 -0.006 0.000 1.148 131 P CA 0.811 63.922 63.100 0.018 0.000 0.803 131 P CB 0.253 31.961 31.700 0.014 0.000 0.782 132 R N -0.620 119.877 120.500 -0.005 0.000 2.585 132 R HA 0.195 4.061 4.340 -0.789 0.000 0.278 132 R C -1.993 174.328 176.300 0.035 0.000 1.663 132 R CA -1.241 54.849 56.100 -0.018 0.000 1.592 132 R CB 0.975 31.216 30.300 -0.099 0.000 1.200 132 R HN 0.113 nan 8.270 nan 0.000 0.611 133 P HA -0.120 nan 4.420 nan 0.000 0.230 133 P C 0.903 178.257 177.300 0.090 0.000 1.158 133 P CA 1.244 64.391 63.100 0.078 0.000 0.769 133 P CB 0.332 32.067 31.700 0.059 0.000 0.807 134 T N -6.071 108.526 114.554 0.072 0.000 3.054 134 T HA 0.058 3.935 4.350 -0.789 0.000 0.255 134 T C 1.621 176.354 174.700 0.054 0.000 1.035 134 T CA 0.007 62.149 62.100 0.071 0.000 0.941 134 T CB -0.911 67.993 68.868 0.061 0.000 1.026 134 T HN 0.040 nan 8.240 nan 0.000 0.533 135 H N 1.247 120.265 119.070 -0.086 0.000 2.290 135 H HA 0.010 4.092 4.556 -0.789 0.000 0.298 135 H C 1.310 176.521 175.328 -0.195 0.000 1.087 135 H CA 1.795 57.714 56.048 -0.214 0.000 1.291 135 H CB -0.658 28.841 29.762 -0.438 0.000 1.369 135 H HN 0.467 nan 8.280 nan 0.000 0.492 136 F N -0.061 119.851 119.950 -0.064 0.000 2.325 136 F HA 0.054 4.107 4.527 -0.790 0.000 0.299 136 F C 2.734 178.479 175.800 -0.092 0.000 1.090 136 F CA 0.499 58.411 58.000 -0.147 0.000 1.392 136 F CB -0.339 38.642 39.000 -0.032 0.000 1.053 136 F HN 0.344 nan 8.300 nan 0.000 0.521 137 A N 0.576 123.469 122.820 0.122 0.000 1.908 137 A HA -0.126 3.721 4.320 -0.789 0.000 0.218 137 A C 2.532 180.162 177.584 0.077 0.000 1.181 137 A CA 1.909 54.003 52.037 0.096 0.000 0.627 137 A CB -1.548 17.508 19.000 0.093 0.000 0.818 137 A HN 0.400 nan 8.150 nan 0.000 0.445 138 G N -0.583 108.231 108.800 0.024 0.000 2.421 138 G HA2 -0.106 3.381 3.960 -0.789 0.000 0.216 138 G HA3 -0.106 3.381 3.960 -0.789 0.000 0.216 138 G C 1.533 176.467 174.900 0.057 0.000 1.171 138 G CA 1.234 46.363 45.100 0.048 0.000 0.775 138 G HN 0.315 nan 8.290 nan 0.000 0.543 139 V N 0.726 120.601 119.914 -0.066 0.000 2.255 139 V HA -0.155 3.491 4.120 -0.789 0.000 0.247 139 V C 2.874 179.021 176.094 0.089 0.000 1.051 139 V CA 1.542 63.843 62.300 0.003 0.000 1.018 139 V CB -0.488 31.307 31.823 -0.047 0.000 0.641 139 V HN 0.239 nan 8.190 nan 0.000 0.445 140 L N -0.305 120.969 121.223 0.084 0.000 2.141 140 L HA -0.111 3.756 4.340 -0.789 0.000 0.209 140 L C 2.545 179.487 176.870 0.121 0.000 1.094 140 L CA 2.050 56.937 54.840 0.077 0.000 0.763 140 L CB -1.288 40.797 42.059 0.043 0.000 0.908 140 L HN 0.342 nan 8.230 nan 0.000 0.437 141 T N -1.237 113.400 114.554 0.139 0.000 2.674 141 T HA -0.156 3.721 4.350 -0.789 0.000 0.265 141 T C 2.050 176.833 174.700 0.139 0.000 1.039 141 T CA 1.552 63.745 62.100 0.155 0.000 1.150 141 T CB -0.260 68.721 68.868 0.189 0.000 0.864 141 T HN 0.068 nan 8.240 nan 0.000 0.427 142 V N 1.248 121.267 119.914 0.175 0.000 2.295 142 V HA -0.153 3.494 4.120 -0.789 0.000 0.246 142 V C 2.673 178.857 176.094 0.149 0.000 1.049 142 V CA 1.399 63.800 62.300 0.169 0.000 1.024 142 V CB -0.680 31.316 31.823 0.289 0.000 0.648 142 V HN 0.309 nan 8.190 nan 0.000 0.447 143 V N -0.322 119.698 119.914 0.176 0.000 2.343 143 V HA -0.243 3.404 4.120 -0.789 0.000 0.247 143 V C 2.370 178.558 176.094 0.156 0.000 1.051 143 V CA 2.045 64.467 62.300 0.202 0.000 1.036 143 V CB -0.619 31.339 31.823 0.224 0.000 0.654 143 V HN 0.522 nan 8.190 nan 0.000 0.451 144 L N 0.342 121.646 121.223 0.134 0.000 2.012 144 L HA -0.203 3.663 4.340 -0.789 0.000 0.210 144 L C 2.413 179.329 176.870 0.077 0.000 1.073 144 L CA 2.050 56.966 54.840 0.126 0.000 0.748 144 L CB -0.729 41.429 42.059 0.164 0.000 0.891 144 L HN 0.226 nan 8.230 nan 0.000 0.431 145 K N -0.674 119.755 120.400 0.048 0.000 2.032 145 K HA -0.174 3.673 4.320 -0.789 0.000 0.209 145 K C 2.095 178.707 176.600 0.021 0.000 1.048 145 K CA 1.896 58.182 56.287 -0.001 0.000 0.927 145 K CB -0.437 32.021 32.500 -0.069 0.000 0.712 145 K HN 0.338 nan 8.250 nan 0.000 0.441 146 L N 0.897 122.161 121.223 0.068 0.000 2.046 146 L HA -0.202 3.665 4.340 -0.789 0.000 0.208 146 L C 2.330 179.236 176.870 0.060 0.000 1.077 146 L CA 1.068 55.971 54.840 0.105 0.000 0.747 146 L CB -0.461 41.696 42.059 0.163 0.000 0.896 146 L HN 0.196 nan 8.230 nan 0.000 0.432 147 L N -0.843 120.424 121.223 0.073 0.000 2.083 147 L HA -0.211 3.655 4.340 -0.789 0.000 0.209 147 L C 2.772 179.648 176.870 0.010 0.000 1.083 147 L CA 0.976 55.848 54.840 0.053 0.000 0.752 147 L CB -0.455 41.652 42.059 0.080 0.000 0.899 147 L HN 0.363 nan 8.230 nan 0.000 0.433 148 Q N -0.353 119.447 119.800 0.000 0.000 2.187 148 Q HA -0.026 3.840 4.340 -0.789 0.000 0.199 148 Q C 2.289 178.249 176.000 -0.066 0.000 0.957 148 Q CA 1.189 56.974 55.803 -0.030 0.000 0.857 148 Q CB 0.019 28.739 28.738 -0.031 0.000 0.929 148 Q HN 0.556 nan 8.270 nan 0.000 0.453 149 I N -0.193 120.328 120.570 -0.082 0.000 2.202 149 I HA -0.207 3.490 4.170 -0.789 0.000 0.242 149 I C 2.097 178.099 176.117 -0.192 0.000 1.091 149 I CA 0.904 62.108 61.300 -0.159 0.000 1.368 149 I CB -0.080 37.795 38.000 -0.208 0.000 1.058 149 I HN -0.058 nan 8.210 nan 0.000 0.410 150 V N -0.421 119.402 119.914 -0.152 0.000 2.878 150 V HA 0.003 3.650 4.120 -0.789 0.000 0.250 150 V C 0.867 176.902 176.094 -0.097 0.000 1.075 150 V CA 0.383 62.596 62.300 -0.145 0.000 1.096 150 V CB -0.660 31.107 31.823 -0.093 0.000 0.724 150 V HN 0.428 nan 8.190 nan 0.000 0.467 151 R N -0.296 120.166 120.500 -0.064 0.000 3.188 151 R HA -0.143 3.724 4.340 -0.789 0.000 0.247 151 R C -2.298 173.984 176.300 -0.031 0.000 0.918 151 R CA 0.272 56.346 56.100 -0.044 0.000 0.629 151 R CB -1.812 28.454 30.300 -0.058 0.000 1.087 151 R HN 0.457 nan 8.270 nan 0.000 0.462 152 P HA 0.049 nan 4.420 nan 0.000 0.274 152 P C -0.258 177.047 177.300 0.008 0.000 1.237 152 P CA -0.159 62.945 63.100 0.007 0.000 0.793 152 P CB 0.691 32.413 31.700 0.036 0.000 0.977 153 D N 0.513 120.922 120.400 0.016 0.000 2.144 153 D HA -0.063 4.104 4.640 -0.789 0.000 0.200 153 D C 0.497 176.797 176.300 -0.000 0.000 0.978 153 D CA 1.384 55.391 54.000 0.011 0.000 0.833 153 D CB 0.098 40.910 40.800 0.020 0.000 0.961 153 D HN 0.329 nan 8.370 nan 0.000 0.470 154 R N -0.240 120.267 120.500 0.011 0.000 2.698 154 R HA 0.618 4.485 4.340 -0.789 0.000 0.275 154 R C -1.728 174.514 176.300 -0.096 0.000 1.001 154 R CA -0.755 55.286 56.100 -0.097 0.000 0.896 154 R CB 2.978 33.179 30.300 -0.166 0.000 1.218 154 R HN -0.117 nan 8.270 nan 0.000 0.462 155 V N 3.264 123.035 119.914 -0.238 0.000 2.656 155 V HA 0.648 4.295 4.120 -0.789 0.000 0.307 155 V C -1.647 174.218 176.094 -0.381 0.000 1.051 155 V CA -0.649 61.569 62.300 -0.136 0.000 0.893 155 V CB 1.662 33.500 31.823 0.026 0.000 0.999 155 V HN 0.588 nan 8.190 nan 0.000 0.426 156 F N 6.356 126.150 119.950 -0.260 0.000 2.482 156 F HA 0.734 4.787 4.527 -0.791 0.000 0.331 156 F C -0.409 175.117 175.800 -0.456 0.000 1.115 156 F CA -0.591 57.293 58.000 -0.193 0.000 0.955 156 F CB 1.785 40.717 39.000 -0.113 0.000 1.136 156 F HN 0.348 nan 8.300 nan 0.000 0.452 157 F N 0.413 120.460 119.950 0.161 0.000 2.576 157 F HA 0.667 4.720 4.527 -0.791 0.000 0.313 157 F C 0.560 176.435 175.800 0.125 0.000 1.078 157 F CA -1.178 56.901 58.000 0.131 0.000 0.921 157 F CB 2.015 41.056 39.000 0.068 0.000 1.232 157 F HN 0.545 nan 8.300 nan 0.000 0.459 158 G N 0.778 109.767 108.800 0.314 0.000 2.444 158 G HA2 0.252 3.739 3.960 -0.789 0.000 0.268 158 G HA3 0.252 3.739 3.960 -0.789 0.000 0.268 158 G C 0.259 175.290 174.900 0.217 0.000 1.203 158 G CA -0.337 44.894 45.100 0.218 0.000 0.835 158 G HN 0.846 nan 8.290 nan 0.000 0.543 159 E N 0.535 120.852 120.200 0.196 0.000 2.418 159 E HA -0.095 3.782 4.350 -0.789 0.000 0.197 159 E C 2.116 178.865 176.600 0.248 0.000 1.026 159 E CA 0.277 56.824 56.400 0.244 0.000 0.862 159 E CB 0.191 30.043 29.700 0.252 0.000 0.799 159 E HN 0.641 nan 8.360 nan 0.000 0.518 160 K N 1.238 121.748 120.400 0.184 0.000 2.074 160 K HA -0.147 3.699 4.320 -0.789 0.000 0.209 160 K C 0.185 176.902 176.600 0.195 0.000 1.048 160 K CA 1.140 57.523 56.287 0.159 0.000 0.926 160 K CB 0.124 32.697 32.500 0.121 0.000 0.713 160 K HN 0.012 nan 8.250 nan 0.000 0.444 161 D N 0.650 121.177 120.400 0.212 0.000 2.639 161 D HA -0.025 4.142 4.640 -0.789 0.000 0.233 161 D C 0.163 176.591 176.300 0.213 0.000 1.161 161 D CA -0.066 54.073 54.000 0.232 0.000 1.003 161 D CB 0.368 41.315 40.800 0.245 0.000 1.034 161 D HN 0.243 nan 8.370 nan 0.000 0.514 162 Y N 1.831 122.191 120.300 0.101 0.000 2.200 162 Y HA -0.244 3.837 4.550 -0.783 0.000 0.290 162 Y C 2.511 178.412 175.900 0.002 0.000 1.137 162 Y CA 1.761 59.892 58.100 0.052 0.000 1.163 162 Y CB 0.284 38.773 38.460 0.049 0.000 0.988 162 Y HN 0.206 nan 8.280 nan 0.000 0.518 163 Q N 0.062 119.944 119.800 0.136 0.000 2.084 163 Q HA -0.321 3.546 4.340 -0.789 0.000 0.202 163 Q C 2.402 178.229 176.000 -0.288 0.000 0.978 163 Q CA 2.024 57.780 55.803 -0.079 0.000 0.844 163 Q CB -0.269 28.475 28.738 0.010 0.000 0.898 163 Q HN 0.695 nan 8.270 nan 0.000 0.426 164 Q N -0.030 119.730 119.800 -0.066 0.000 2.077 164 Q HA -0.231 3.636 4.340 -0.789 0.000 0.206 164 Q C 2.138 177.962 176.000 -0.295 0.000 0.989 164 Q CA 1.688 57.450 55.803 -0.068 0.000 0.853 164 Q CB -0.241 28.630 28.738 0.221 0.000 0.907 164 Q HN 0.458 nan 8.270 nan 0.000 0.418 165 L N 0.207 121.257 121.223 -0.289 0.000 2.012 165 L HA -0.149 3.718 4.340 -0.789 0.000 0.210 165 L C 2.227 178.849 176.870 -0.413 0.000 1.073 165 L CA 1.570 56.185 54.840 -0.376 0.000 0.748 165 L CB -0.750 41.126 42.059 -0.305 0.000 0.891 165 L HN 0.155 nan 8.230 nan 0.000 0.431 166 V N -0.304 119.329 119.914 -0.469 0.000 2.332 166 V HA -0.314 3.333 4.120 -0.789 0.000 0.248 166 V C 2.621 178.519 176.094 -0.328 0.000 1.055 166 V CA 2.089 64.153 62.300 -0.395 0.000 1.038 166 V CB -0.566 31.037 31.823 -0.368 0.000 0.651 166 V HN 0.460 nan 8.190 nan 0.000 0.450 167 L N -0.785 120.213 121.223 -0.375 0.000 2.131 167 L HA -0.156 3.710 4.340 -0.789 0.000 0.210 167 L C 2.381 179.068 176.870 -0.306 0.000 1.092 167 L CA 1.046 55.672 54.840 -0.357 0.000 0.759 167 L CB -0.427 41.346 42.059 -0.477 0.000 0.903 167 L HN 0.265 nan 8.230 nan 0.000 0.435 168 I N -0.252 120.110 120.570 -0.346 0.000 2.315 168 I HA -0.223 3.474 4.170 -0.789 0.000 0.248 168 I C 2.634 178.608 176.117 -0.238 0.000 1.117 168 I CA 1.384 62.488 61.300 -0.326 0.000 1.404 168 I CB -1.055 36.597 38.000 -0.580 0.000 1.071 168 I HN 0.283 nan 8.210 nan 0.000 0.419 169 R N 0.349 120.708 120.500 -0.235 0.000 2.096 169 R HA -0.178 3.689 4.340 -0.789 0.000 0.235 169 R C 2.200 178.397 176.300 -0.170 0.000 1.127 169 R CA 1.165 57.161 56.100 -0.173 0.000 0.968 169 R CB -0.259 29.940 30.300 -0.168 0.000 0.861 169 R HN 0.539 nan 8.270 nan 0.000 0.440 170 Q N 0.417 120.094 119.800 -0.204 0.000 2.079 170 Q HA -0.160 3.706 4.340 -0.789 0.000 0.200 170 Q C 2.223 178.065 176.000 -0.263 0.000 0.974 170 Q CA 1.100 56.778 55.803 -0.209 0.000 0.840 170 Q CB -0.179 28.428 28.738 -0.218 0.000 0.898 170 Q HN 0.187 nan 8.270 nan 0.000 0.430 171 L N 0.326 121.376 121.223 -0.288 0.000 2.012 171 L HA -0.185 3.682 4.340 -0.789 0.000 0.210 171 L C 2.136 178.847 176.870 -0.265 0.000 1.073 171 L CA 1.518 56.130 54.840 -0.380 0.000 0.748 171 L CB -0.456 41.465 42.059 -0.230 0.000 0.891 171 L HN -0.021 nan 8.230 nan 0.000 0.431 172 V N -0.111 119.720 119.914 -0.138 0.000 2.358 172 V HA -0.253 3.394 4.120 -0.789 0.000 0.246 172 V C 2.757 178.823 176.094 -0.046 0.000 1.047 172 V CA 1.576 63.847 62.300 -0.049 0.000 1.035 172 V CB -1.195 30.605 31.823 -0.038 0.000 0.658 172 V HN 0.626 nan 8.190 nan 0.000 0.452 173 A N -0.053 122.716 122.820 -0.085 0.000 1.873 173 A HA -0.230 3.617 4.320 -0.789 0.000 0.215 173 A C 1.978 179.531 177.584 -0.053 0.000 1.186 173 A CA 2.033 54.032 52.037 -0.063 0.000 0.616 173 A CB -0.606 18.347 19.000 -0.079 0.000 0.823 173 A HN 0.527 nan 8.150 nan 0.000 0.442 174 D N -1.045 119.275 120.400 -0.132 0.000 2.183 174 D HA -0.015 4.152 4.640 -0.789 0.000 0.203 174 D C 1.137 177.484 176.300 0.079 0.000 0.969 174 D CA 0.870 54.795 54.000 -0.126 0.000 0.842 174 D CB -0.270 40.335 40.800 -0.325 0.000 0.957 174 D HN 0.620 nan 8.370 nan 0.000 0.484 175 F N -0.184 119.755 119.950 -0.019 0.000 2.641 175 F HA 0.119 4.174 4.527 -0.788 0.000 0.302 175 F C 0.015 175.807 175.800 -0.015 0.000 1.098 175 F CA -0.636 57.355 58.000 -0.014 0.000 1.318 175 F CB -0.173 38.820 39.000 -0.012 0.000 1.035 175 F HN -0.193 nan 8.300 nan 0.000 0.551 176 N N 1.085 119.874 118.700 0.148 0.000 2.735 176 N HA -0.200 4.067 4.740 -0.789 0.000 0.248 176 N C -0.690 174.860 175.510 0.067 0.000 1.083 176 N CA 0.172 53.268 53.050 0.077 0.000 0.703 176 N CB -1.684 36.841 38.487 0.063 0.000 1.005 176 N HN 0.250 nan 8.380 nan 0.000 0.550 177 L N 0.008 121.279 121.223 0.079 0.000 2.416 177 L HA 0.146 4.013 4.340 -0.789 0.000 0.272 177 L C 0.844 177.732 176.870 0.030 0.000 1.161 177 L CA 0.025 54.902 54.840 0.061 0.000 0.845 177 L CB 0.409 42.514 42.059 0.077 0.000 1.119 177 L HN 0.114 nan 8.230 nan 0.000 0.464 178 D N 3.463 123.875 120.400 0.020 0.000 2.741 178 D HA 0.309 4.476 4.640 -0.789 0.000 0.233 178 D C -0.955 175.347 176.300 0.004 0.000 1.160 178 D CA 0.097 54.101 54.000 0.007 0.000 1.003 178 D CB 0.463 41.264 40.800 0.002 0.000 1.064 178 D HN 0.159 nan 8.370 nan 0.000 0.503 179 V N 1.131 121.046 119.914 0.003 0.000 2.932 179 V HA 0.759 4.405 4.120 -0.789 0.000 0.307 179 V C -1.151 174.930 176.094 -0.021 0.000 1.147 179 V CA -0.798 61.499 62.300 -0.004 0.000 0.951 179 V CB 1.948 33.778 31.823 0.013 0.000 1.031 179 V HN 0.376 nan 8.190 nan 0.000 0.426 180 A N 5.430 128.223 122.820 -0.046 0.000 2.320 180 A HA 0.726 4.573 4.320 -0.789 0.000 0.287 180 A C -0.522 176.994 177.584 -0.113 0.000 1.181 180 A CA -0.345 51.648 52.037 -0.073 0.000 0.831 180 A CB 0.949 19.898 19.000 -0.085 0.000 1.102 180 A HN 1.078 nan 8.150 nan 0.000 0.513 181 V N 3.837 123.701 119.914 -0.084 0.000 2.406 181 V HA 0.316 3.963 4.120 -0.789 0.000 0.272 181 V C -0.145 175.878 176.094 -0.119 0.000 1.043 181 V CA -0.277 61.985 62.300 -0.064 0.000 0.915 181 V CB 1.225 33.040 31.823 -0.012 0.000 0.988 181 V HN 0.588 nan 8.190 nan 0.000 0.466 182 V N 4.459 124.241 119.914 -0.221 0.000 2.378 182 V HA 0.627 4.274 4.120 -0.789 0.000 0.288 182 V C 0.702 176.776 176.094 -0.033 0.000 1.016 182 V CA -0.425 61.737 62.300 -0.230 0.000 0.840 182 V CB 1.628 33.095 31.823 -0.592 0.000 0.994 182 V HN 0.931 nan 8.190 nan 0.000 0.431 183 G N 3.728 112.553 108.800 0.042 0.000 2.338 183 G HA2 0.559 4.046 3.960 -0.789 0.000 0.298 183 G HA3 0.559 4.046 3.960 -0.789 0.000 0.298 183 G C -0.772 174.211 174.900 0.139 0.000 1.140 183 G CA -0.311 44.856 45.100 0.112 0.000 0.860 183 G HN 0.531 nan 8.290 nan 0.000 0.470 184 V N 4.648 124.667 119.914 0.175 0.000 2.459 184 V HA 0.311 3.958 4.120 -0.789 0.000 0.295 184 V C -1.943 174.233 176.094 0.137 0.000 1.029 184 V CA -1.643 60.755 62.300 0.164 0.000 0.874 184 V CB 2.106 34.042 31.823 0.187 0.000 0.985 184 V HN 0.585 nan 8.190 nan 0.000 0.438 185 P HA 0.057 nan 4.420 nan 0.000 0.266 185 P C 0.048 177.403 177.300 0.091 0.000 1.193 185 P CA 0.179 63.338 63.100 0.098 0.000 0.770 185 P CB 0.188 31.934 31.700 0.077 0.000 0.836 186 T N 1.984 116.589 114.554 0.086 0.000 2.928 186 T HA 0.120 3.997 4.350 -0.789 0.000 0.305 186 T C 0.297 175.028 174.700 0.052 0.000 1.035 186 T CA -0.095 62.048 62.100 0.072 0.000 1.145 186 T CB -0.004 68.902 68.868 0.064 0.000 0.963 186 T HN 0.038 nan 8.240 nan 0.000 0.545 187 V N 5.556 125.498 119.914 0.046 0.000 2.465 187 V HA 0.416 4.063 4.120 -0.789 0.000 0.279 187 V C 0.558 176.656 176.094 0.007 0.000 1.045 187 V CA -0.452 61.868 62.300 0.033 0.000 0.938 187 V CB 1.049 32.900 31.823 0.046 0.000 0.986 187 V HN 0.731 nan 8.190 nan 0.000 0.467 188 R N 2.502 123.004 120.500 0.004 0.000 2.803 188 R HA 0.495 4.362 4.340 -0.789 0.000 0.276 188 R C -0.572 175.719 176.300 -0.014 0.000 0.978 188 R CA -0.970 55.124 56.100 -0.010 0.000 0.939 188 R CB 1.878 32.178 30.300 0.000 0.000 1.179 188 R HN 0.627 nan 8.270 nan 0.000 0.472 189 E N 0.647 120.832 120.200 -0.025 0.000 2.410 189 E HA -0.005 3.872 4.350 -0.789 0.000 0.255 189 E C 0.891 177.485 176.600 -0.010 0.000 1.194 189 E CA 0.211 56.599 56.400 -0.021 0.000 0.955 189 E CB 0.550 30.233 29.700 -0.028 0.000 0.988 189 E HN 0.763 nan 8.360 nan 0.000 0.461 190 A N 1.527 124.342 122.820 -0.008 0.000 1.978 190 A HA -0.208 3.639 4.320 -0.789 0.000 0.220 190 A C 1.364 178.946 177.584 -0.005 0.000 1.170 190 A CA 2.036 54.071 52.037 -0.004 0.000 0.636 190 A CB -0.407 18.591 19.000 -0.004 0.000 0.810 190 A HN 0.596 nan 8.150 nan 0.000 0.448 191 D N -2.712 117.683 120.400 -0.008 0.000 2.340 191 D HA 0.282 4.448 4.640 -0.789 0.000 0.220 191 D C 1.169 177.465 176.300 -0.006 0.000 1.039 191 D CA 1.122 55.117 54.000 -0.007 0.000 0.866 191 D CB -0.258 40.536 40.800 -0.009 0.000 0.913 191 D HN 0.747 nan 8.370 nan 0.000 0.523 192 G N 0.094 108.890 108.800 -0.005 0.000 2.253 192 G HA2 -0.231 3.256 3.960 -0.789 0.000 0.209 192 G HA3 -0.231 3.256 3.960 -0.789 0.000 0.209 192 G C -0.011 174.884 174.900 -0.008 0.000 0.997 192 G CA -0.092 45.007 45.100 -0.002 0.000 0.640 192 G HN 0.434 nan 8.290 nan 0.000 0.496 193 L N 2.571 123.785 121.223 -0.016 0.000 2.584 193 L HA 0.640 4.507 4.340 -0.789 0.000 0.272 193 L C 1.031 177.881 176.870 -0.034 0.000 1.195 193 L CA 0.383 55.208 54.840 -0.024 0.000 0.920 193 L CB 0.271 42.312 42.059 -0.030 0.000 1.173 193 L HN 1.006 nan 8.230 nan 0.000 0.489 194 A N 6.978 129.780 122.820 -0.030 0.000 2.524 194 A HA 0.237 4.084 4.320 -0.789 0.000 0.250 194 A C 0.466 177.997 177.584 -0.088 0.000 1.078 194 A CA -0.268 51.748 52.037 -0.036 0.000 0.761 194 A CB -0.283 18.710 19.000 -0.011 0.000 1.012 194 A HN 0.853 nan 8.150 nan 0.000 0.500 195 M N 2.305 121.822 119.600 -0.137 0.000 2.245 195 M HA 0.291 4.297 4.480 -0.789 0.000 0.344 195 M C 0.565 176.604 176.300 -0.436 0.000 1.170 195 M CA 0.840 55.944 55.300 -0.325 0.000 1.135 195 M CB 0.644 33.001 32.600 -0.406 0.000 1.574 195 M HN 0.813 nan 8.290 nan 0.000 0.452 196 S N 0.145 115.545 115.700 -0.500 0.000 2.558 196 S HA 0.239 4.236 4.470 -0.789 0.000 0.277 196 S C 0.613 175.134 174.600 -0.131 0.000 1.143 196 S CA -0.292 57.770 58.200 -0.230 0.000 0.865 196 S CB 1.177 64.345 63.200 -0.053 0.000 1.102 196 S HN 0.819 nan 8.310 nan 0.000 0.454 197 S N 3.489 119.261 115.700 0.120 0.000 2.419 197 S HA -0.120 3.877 4.470 -0.789 0.000 0.235 197 S C 1.570 176.106 174.600 -0.106 0.000 1.019 197 S CA 0.957 59.198 58.200 0.068 0.000 0.982 197 S CB -0.463 62.819 63.200 0.136 0.000 0.789 197 S HN 0.757 nan 8.310 nan 0.000 0.490 198 R N 1.463 121.946 120.500 -0.027 0.000 2.193 198 R HA 0.091 3.958 4.340 -0.789 0.000 0.229 198 R C 1.581 177.859 176.300 -0.037 0.000 1.110 198 R CA 1.091 57.201 56.100 0.016 0.000 0.988 198 R CB -0.400 29.980 30.300 0.134 0.000 0.871 198 R HN 0.429 nan 8.270 nan 0.000 0.458 199 N N 0.480 119.133 118.700 -0.078 0.000 2.364 199 N HA -0.119 4.148 4.740 -0.789 0.000 0.183 199 N C 1.341 176.795 175.510 -0.093 0.000 1.022 199 N CA 0.803 53.813 53.050 -0.066 0.000 0.883 199 N CB -0.075 38.360 38.487 -0.087 0.000 0.965 199 N HN 0.094 nan 8.380 nan 0.000 0.438 200 R N 0.033 120.412 120.500 -0.202 0.000 2.193 200 R HA -0.047 3.820 4.340 -0.789 0.000 0.229 200 R C 1.230 177.426 176.300 -0.172 0.000 1.110 200 R CA 0.653 56.619 56.100 -0.224 0.000 0.988 200 R CB -0.519 29.578 30.300 -0.339 0.000 0.871 200 R HN 0.537 nan 8.270 nan 0.000 0.458 201 Y N 0.229 120.527 120.300 -0.004 0.000 2.544 201 Y HA 0.090 4.167 4.550 -0.789 0.000 0.286 201 Y C 0.924 176.818 175.900 -0.010 0.000 1.141 201 Y CA -0.439 57.657 58.100 -0.007 0.000 1.299 201 Y CB 0.187 38.642 38.460 -0.009 0.000 1.030 201 Y HN -0.157 nan 8.280 nan 0.000 0.543 202 L N 1.916 123.207 121.223 0.113 0.000 2.349 202 L HA 0.119 3.986 4.340 -0.789 0.000 0.275 202 L C 0.089 176.983 176.870 0.040 0.000 1.115 202 L CA -0.787 54.091 54.840 0.063 0.000 0.820 202 L CB 0.319 42.396 42.059 0.031 0.000 1.135 202 L HN 0.199 nan 8.230 nan 0.000 0.445 203 D N 3.068 123.486 120.400 0.031 0.000 2.398 203 D HA 0.158 4.325 4.640 -0.789 0.000 0.247 203 D C -2.027 174.279 176.300 0.010 0.000 1.227 203 D CA -1.891 52.121 54.000 0.019 0.000 0.980 203 D CB 0.260 41.070 40.800 0.016 0.000 1.106 203 D HN 0.136 nan 8.370 nan 0.000 0.493 204 P HA -0.120 nan 4.420 nan 0.000 0.215 204 P C 1.210 178.510 177.300 -0.001 0.000 1.153 204 P CA 2.539 65.639 63.100 0.001 0.000 0.853 204 P CB -0.106 31.594 31.700 -0.000 0.000 0.788 205 A N -0.410 122.411 122.820 0.000 0.000 1.898 205 A HA -0.256 3.591 4.320 -0.789 0.000 0.216 205 A C 2.244 179.828 177.584 -0.002 0.000 1.181 205 A CA 1.616 53.652 52.037 -0.001 0.000 0.620 205 A CB -1.323 17.676 19.000 -0.001 0.000 0.819 205 A HN 0.192 nan 8.150 nan 0.000 0.442 206 Q N -1.132 118.669 119.800 0.001 0.000 2.084 206 Q HA -0.215 3.652 4.340 -0.789 0.000 0.202 206 Q C 2.312 178.311 176.000 -0.000 0.000 0.978 206 Q CA 1.682 57.486 55.803 0.002 0.000 0.844 206 Q CB -0.191 28.552 28.738 0.008 0.000 0.898 206 Q HN 0.595 nan 8.270 nan 0.000 0.426 207 R N 1.050 121.550 120.500 -0.000 0.000 2.096 207 R HA -0.095 3.772 4.340 -0.789 0.000 0.235 207 R C 1.914 178.209 176.300 -0.009 0.000 1.127 207 R CA 1.684 57.781 56.100 -0.006 0.000 0.968 207 R CB -0.689 29.607 30.300 -0.007 0.000 0.861 207 R HN 0.219 nan 8.270 nan 0.000 0.440 208 A N 0.335 123.151 122.820 -0.007 0.000 1.898 208 A HA 0.036 3.883 4.320 -0.789 0.000 0.216 208 A C 2.390 179.969 177.584 -0.008 0.000 1.181 208 A CA 1.643 53.675 52.037 -0.008 0.000 0.620 208 A CB -1.049 17.947 19.000 -0.006 0.000 0.819 208 A HN 0.498 nan 8.150 nan 0.000 0.442 209 A N -0.212 122.604 122.820 -0.008 0.000 1.969 209 A HA 0.234 4.080 4.320 -0.789 0.000 0.218 209 A C 2.378 179.956 177.584 -0.011 0.000 1.169 209 A CA 1.686 53.718 52.037 -0.009 0.000 0.635 209 A CB -0.854 18.141 19.000 -0.008 0.000 0.810 209 A HN 1.075 nan 8.150 nan 0.000 0.445 210 A N -0.579 122.234 122.820 -0.011 0.000 2.131 210 A HA -0.008 3.839 4.320 -0.789 0.000 0.220 210 A C 2.119 179.694 177.584 -0.015 0.000 1.158 210 A CA 1.433 53.462 52.037 -0.014 0.000 0.665 210 A CB -0.912 18.080 19.000 -0.013 0.000 0.795 210 A HN 0.708 nan 8.150 nan 0.000 0.460 211 V N -0.235 119.671 119.914 -0.013 0.000 2.688 211 V HA -0.226 3.421 4.120 -0.789 0.000 0.256 211 V C 2.664 178.752 176.094 -0.010 0.000 1.084 211 V CA 1.943 64.237 62.300 -0.011 0.000 1.103 211 V CB -0.774 31.043 31.823 -0.010 0.000 0.688 211 V HN 0.632 nan 8.190 nan 0.000 0.480 212 A N -0.392 122.422 122.820 -0.011 0.000 1.978 212 A HA -0.188 3.659 4.320 -0.789 0.000 0.220 212 A C 2.027 179.605 177.584 -0.011 0.000 1.170 212 A CA 2.119 54.149 52.037 -0.010 0.000 0.636 212 A CB -0.511 18.482 19.000 -0.012 0.000 0.810 212 A HN 0.532 nan 8.150 nan 0.000 0.448 213 L N 0.534 121.748 121.223 -0.015 0.000 1.994 213 L HA -0.182 3.684 4.340 -0.789 0.000 0.208 213 L C 3.057 179.923 176.870 -0.008 0.000 1.071 213 L CA 2.409 57.239 54.840 -0.017 0.000 0.745 213 L CB -0.740 41.305 42.059 -0.023 0.000 0.892 213 L HN 0.562 nan 8.230 nan 0.000 0.431 214 S N -0.852 114.845 115.700 -0.005 0.000 2.383 214 S HA -0.097 3.900 4.470 -0.789 0.000 0.227 214 S C 2.150 176.756 174.600 0.008 0.000 1.026 214 S CA 0.674 58.875 58.200 0.002 0.000 0.981 214 S CB -0.759 62.443 63.200 0.002 0.000 0.818 214 S HN 0.312 nan 8.310 nan 0.000 0.472 215 A N 2.323 125.146 122.820 0.004 0.000 1.902 215 A HA 0.250 4.097 4.320 -0.789 0.000 0.217 215 A C 2.551 180.142 177.584 0.012 0.000 1.181 215 A CA 1.841 53.882 52.037 0.007 0.000 0.623 215 A CB -1.513 17.487 19.000 -0.001 0.000 0.818 215 A HN 0.844 nan 8.150 nan 0.000 0.443 216 A N -0.307 122.517 122.820 0.007 0.000 1.877 216 A HA -0.036 3.811 4.320 -0.789 0.000 0.216 216 A C 2.190 179.783 177.584 0.015 0.000 1.186 216 A CA 1.533 53.575 52.037 0.009 0.000 0.620 216 A CB -0.594 18.406 19.000 0.001 0.000 0.822 216 A HN 0.472 nan 8.150 nan 0.000 0.443 217 L N -0.875 120.355 121.223 0.012 0.000 2.056 217 L HA -0.129 3.738 4.340 -0.789 0.000 0.207 217 L C 2.757 179.643 176.870 0.027 0.000 1.078 217 L CA 1.703 56.550 54.840 0.011 0.000 0.749 217 L CB -0.873 41.187 42.059 0.001 0.000 0.901 217 L HN 0.342 nan 8.230 nan 0.000 0.433 218 T N -0.067 114.516 114.554 0.048 0.000 2.821 218 T HA -0.113 3.764 4.350 -0.789 0.000 0.267 218 T C 2.050 176.856 174.700 0.176 0.000 1.046 218 T CA 1.146 63.311 62.100 0.108 0.000 1.139 218 T CB -0.211 68.717 68.868 0.100 0.000 0.871 218 T HN 0.416 nan 8.240 nan 0.000 0.454 219 A N 1.719 124.598 122.820 0.098 0.000 1.883 219 A HA 0.072 3.919 4.320 -0.789 0.000 0.217 219 A C 2.676 180.316 177.584 0.093 0.000 1.186 219 A CA 1.953 54.044 52.037 0.090 0.000 0.624 219 A CB -1.212 17.812 19.000 0.040 0.000 0.822 219 A HN 0.512 nan 8.150 nan 0.000 0.444 220 A N -0.228 122.623 122.820 0.053 0.000 1.908 220 A HA 0.124 3.970 4.320 -0.789 0.000 0.218 220 A C 2.497 180.086 177.584 0.008 0.000 1.181 220 A CA 2.214 54.266 52.037 0.026 0.000 0.627 220 A CB -1.018 17.987 19.000 0.008 0.000 0.818 220 A HN 1.138 nan 8.150 nan 0.000 0.445 221 A N -1.064 121.750 122.820 -0.010 0.000 1.972 221 A HA -0.128 3.719 4.320 -0.789 0.000 0.219 221 A C 1.909 179.362 177.584 -0.218 0.000 1.169 221 A CA 1.877 53.844 52.037 -0.118 0.000 0.635 221 A CB -0.739 18.162 19.000 -0.165 0.000 0.810 221 A HN 0.697 nan 8.150 nan 0.000 0.446 222 H N -0.958 118.108 119.070 -0.007 0.000 2.448 222 H HA 0.292 4.847 4.556 -0.001 0.000 0.292 222 H C 2.325 177.650 175.328 -0.004 0.000 1.035 222 H CA 0.969 57.014 56.048 -0.005 0.000 1.349 222 H CB -0.039 29.720 29.762 -0.004 0.000 1.425 222 H HN 0.493 nan 8.280 nan 0.000 0.539 223 A N 0.944 123.821 122.820 0.096 0.000 2.067 223 A HA -0.033 3.813 4.320 -0.789 0.000 0.219 223 A C 2.378 179.974 177.584 0.021 0.000 1.158 223 A CA 1.149 53.217 52.037 0.051 0.000 0.661 223 A CB -0.817 18.206 19.000 0.038 0.000 0.801 223 A HN 0.452 nan 8.150 nan 0.000 0.452 224 A N 0.069 122.889 122.820 -0.000 0.000 2.125 224 A HA -0.058 3.789 4.320 -0.789 0.000 0.219 224 A C 2.261 179.837 177.584 -0.013 0.000 1.156 224 A CA 2.063 54.091 52.037 -0.015 0.000 0.671 224 A CB -1.319 17.659 19.000 -0.038 0.000 0.794 224 A HN 0.773 nan 8.150 nan 0.000 0.459 225 T N -2.521 112.030 114.554 -0.006 0.000 2.849 225 T HA 0.030 3.906 4.350 -0.789 0.000 0.270 225 T C 1.494 176.196 174.700 0.003 0.000 1.066 225 T CA 1.428 63.527 62.100 -0.001 0.000 1.130 225 T CB -0.344 68.530 68.868 0.010 0.000 0.864 225 T HN 0.618 nan 8.240 nan 0.000 0.481 226 A N 0.693 123.516 122.820 0.006 0.000 2.345 226 A HA 0.681 4.528 4.320 -0.789 0.000 0.225 226 A C 1.246 178.831 177.584 0.002 0.000 1.243 226 A CA 0.264 52.305 52.037 0.005 0.000 0.875 226 A CB -0.603 18.402 19.000 0.009 0.000 0.929 226 A HN 1.335 nan 8.150 nan 0.000 0.502 227 G N -2.486 106.313 108.800 -0.001 0.000 0.000 227 G HA2 0.317 3.804 3.960 -0.789 0.000 0.000 227 G HA3 0.317 3.804 3.960 -0.789 0.000 0.000 227 G C 0.710 175.607 174.900 -0.004 0.000 0.000 227 G CA -0.229 44.869 45.100 -0.004 0.000 0.000 227 G HN 1.142 nan 8.290 nan 0.000 0.000 228 A N -1.108 121.709 122.820 -0.005 0.000 1.929 228 A HA 0.139 3.986 4.320 -0.789 0.000 0.216 228 A C 2.250 179.833 177.584 -0.002 0.000 1.176 228 A CA 2.566 54.599 52.037 -0.006 0.000 0.628 228 A CB -0.440 18.556 19.000 -0.007 0.000 0.816 228 A HN 1.117 nan 8.150 nan 0.000 0.444 229 Q N 0.025 119.824 119.800 -0.000 0.000 2.084 229 Q HA -0.026 3.841 4.340 -0.789 0.000 0.202 229 Q C 2.085 178.087 176.000 0.004 0.000 0.978 229 Q CA 2.090 57.894 55.803 0.002 0.000 0.844 229 Q CB -0.617 28.122 28.738 0.002 0.000 0.898 229 Q HN 0.549 nan 8.270 nan 0.000 0.426 230 A N 0.299 123.122 122.820 0.004 0.000 1.908 230 A HA -0.146 3.701 4.320 -0.789 0.000 0.218 230 A C 2.279 179.868 177.584 0.008 0.000 1.181 230 A CA 2.086 54.127 52.037 0.006 0.000 0.627 230 A CB -1.246 17.758 19.000 0.007 0.000 0.818 230 A HN 0.516 nan 8.150 nan 0.000 0.445 231 A N -0.411 122.412 122.820 0.005 0.000 1.858 231 A HA -0.056 3.790 4.320 -0.789 0.000 0.216 231 A C 2.206 179.794 177.584 0.006 0.000 1.190 231 A CA 1.562 53.602 52.037 0.004 0.000 0.617 231 A CB -0.656 18.341 19.000 -0.006 0.000 0.827 231 A HN 0.469 nan 8.150 nan 0.000 0.443 232 L N -0.549 120.677 121.223 0.005 0.000 2.046 232 L HA -0.196 3.671 4.340 -0.789 0.000 0.208 232 L C 2.071 178.947 176.870 0.010 0.000 1.077 232 L CA 1.498 56.343 54.840 0.009 0.000 0.747 232 L CB -0.556 41.509 42.059 0.009 0.000 0.896 232 L HN 0.311 nan 8.230 nan 0.000 0.432 233 D N -0.126 120.280 120.400 0.009 0.000 2.144 233 D HA -0.128 4.038 4.640 -0.789 0.000 0.200 233 D C 2.206 178.512 176.300 0.009 0.000 0.978 233 D CA 1.335 55.340 54.000 0.008 0.000 0.833 233 D CB -0.045 40.759 40.800 0.007 0.000 0.961 233 D HN 0.311 nan 8.370 nan 0.000 0.470 234 A N 0.984 123.810 122.820 0.011 0.000 1.877 234 A HA -0.024 3.823 4.320 -0.789 0.000 0.216 234 A C 2.301 179.892 177.584 0.012 0.000 1.186 234 A CA 2.145 54.189 52.037 0.013 0.000 0.620 234 A CB -0.759 18.253 19.000 0.019 0.000 0.822 234 A HN 0.228 nan 8.150 nan 0.000 0.443 235 A N -0.214 122.613 122.820 0.012 0.000 1.877 235 A HA -0.150 3.696 4.320 -0.789 0.000 0.216 235 A C 2.188 179.776 177.584 0.007 0.000 1.186 235 A CA 2.146 54.189 52.037 0.010 0.000 0.620 235 A CB -0.467 18.540 19.000 0.011 0.000 0.822 235 A HN 0.458 nan 8.150 nan 0.000 0.443 236 R N 0.234 120.739 120.500 0.008 0.000 2.105 236 R HA -0.055 3.812 4.340 -0.789 0.000 0.239 236 R C 2.097 178.399 176.300 0.003 0.000 1.135 236 R CA 1.954 58.058 56.100 0.007 0.000 0.967 236 R CB -0.841 29.464 30.300 0.009 0.000 0.861 236 R HN 0.405 nan 8.270 nan 0.000 0.442 237 A N -0.411 122.412 122.820 0.004 0.000 1.902 237 A HA -0.076 3.771 4.320 -0.789 0.000 0.217 237 A C 2.303 179.887 177.584 0.001 0.000 1.181 237 A CA 1.680 53.719 52.037 0.002 0.000 0.623 237 A CB -0.612 18.390 19.000 0.003 0.000 0.818 237 A HN 0.188 nan 8.150 nan 0.000 0.443 238 V N 0.080 119.995 119.914 0.001 0.000 2.358 238 V HA -0.235 3.412 4.120 -0.789 0.000 0.246 238 V C 2.540 178.632 176.094 -0.004 0.000 1.047 238 V CA 1.877 64.177 62.300 -0.001 0.000 1.035 238 V CB -0.757 31.067 31.823 0.001 0.000 0.658 238 V HN 0.562 nan 8.190 nan 0.000 0.452 239 L N -0.289 120.931 121.223 -0.005 0.000 2.093 239 L HA -0.162 3.705 4.340 -0.789 0.000 0.208 239 L C 2.259 179.123 176.870 -0.009 0.000 1.085 239 L CA 1.436 56.270 54.840 -0.009 0.000 0.755 239 L CB -0.683 41.368 42.059 -0.012 0.000 0.904 239 L HN 0.303 nan 8.230 nan 0.000 0.435 240 D N 0.152 120.549 120.400 -0.005 0.000 2.219 240 D HA -0.092 4.074 4.640 -0.789 0.000 0.205 240 D C 2.117 178.414 176.300 -0.005 0.000 0.970 240 D CA 1.215 55.212 54.000 -0.005 0.000 0.851 240 D CB 0.103 40.902 40.800 -0.002 0.000 0.943 240 D HN 0.292 nan 8.370 nan 0.000 0.488 241 A N 0.115 122.932 122.820 -0.005 0.000 2.167 241 A HA 0.340 4.186 4.320 -0.789 0.000 0.214 241 A C 1.219 178.799 177.584 -0.006 0.000 1.151 241 A CA 0.592 52.626 52.037 -0.005 0.000 0.735 241 A CB -0.031 18.966 19.000 -0.004 0.000 0.802 241 A HN 0.168 nan 8.150 nan 0.000 0.467 242 A N 1.309 124.124 122.820 -0.008 0.000 2.290 242 A HA 0.609 4.456 4.320 -0.789 0.000 0.310 242 A C -2.617 174.961 177.584 -0.010 0.000 1.202 242 A CA -1.763 50.269 52.037 -0.009 0.000 0.837 242 A CB 0.277 19.270 19.000 -0.011 0.000 1.139 242 A HN 0.199 nan 8.150 nan 0.000 0.509 243 P HA 0.309 nan 4.420 nan 0.000 0.282 243 P C 0.646 177.940 177.300 -0.010 0.000 1.274 243 P CA 0.970 64.064 63.100 -0.009 0.000 0.770 243 P CB 0.961 32.657 31.700 -0.007 0.000 0.867 244 G N 2.198 110.991 108.800 -0.011 0.000 2.221 244 G HA2 -0.179 3.308 3.960 -0.789 0.000 0.265 244 G HA3 -0.179 3.308 3.960 -0.789 0.000 0.265 244 G C -0.165 174.725 174.900 -0.015 0.000 1.041 244 G CA -0.176 44.916 45.100 -0.012 0.000 0.807 244 G HN 0.516 nan 8.290 nan 0.000 0.502 245 V N 0.397 120.301 119.914 -0.017 0.000 2.347 245 V HA 0.745 4.391 4.120 -0.789 0.000 0.280 245 V C 0.590 176.669 176.094 -0.025 0.000 1.021 245 V CA -0.200 62.087 62.300 -0.022 0.000 0.847 245 V CB 1.509 33.319 31.823 -0.022 0.000 0.990 245 V HN 1.108 nan 8.190 nan 0.000 0.444 246 A N 5.459 128.260 122.820 -0.031 0.000 2.258 246 A HA 0.729 4.576 4.320 -0.789 0.000 0.316 246 A C -0.420 177.138 177.584 -0.044 0.000 1.279 246 A CA -0.465 51.554 52.037 -0.031 0.000 0.876 246 A CB 0.928 19.912 19.000 -0.028 0.000 1.170 246 A HN 0.624 nan 8.150 nan 0.000 0.520 247 V N 3.192 123.082 119.914 -0.039 0.000 2.488 247 V HA 0.066 3.713 4.120 -0.789 0.000 0.277 247 V C 1.071 177.132 176.094 -0.055 0.000 1.046 247 V CA 0.338 62.604 62.300 -0.057 0.000 0.986 247 V CB 1.197 32.998 31.823 -0.035 0.000 0.989 247 V HN 1.071 nan 8.190 nan 0.000 0.475 248 D N 3.304 123.639 120.400 -0.109 0.000 2.202 248 D HA 0.028 4.195 4.640 -0.789 0.000 0.214 248 D C 0.093 176.410 176.300 0.027 0.000 0.967 248 D CA 1.230 55.188 54.000 -0.070 0.000 0.871 248 D CB 0.337 41.055 40.800 -0.137 0.000 1.020 248 D HN 0.630 nan 8.370 nan 0.000 0.474 249 Y N -1.726 118.579 120.300 0.008 0.000 2.609 249 Y HA 0.604 4.680 4.550 -0.791 0.000 0.336 249 Y C -1.848 174.057 175.900 0.008 0.000 1.129 249 Y CA -1.799 56.307 58.100 0.009 0.000 1.040 249 Y CB 0.911 39.380 38.460 0.015 0.000 1.310 249 Y HN -0.154 nan 8.280 nan 0.000 0.460 250 L N 2.780 124.170 121.223 0.278 0.000 2.504 250 L HA 0.628 4.495 4.340 -0.789 0.000 0.265 250 L C -1.756 175.208 176.870 0.156 0.000 0.975 250 L CA -0.346 54.603 54.840 0.181 0.000 0.864 250 L CB 1.454 43.559 42.059 0.075 0.000 1.212 250 L HN 0.768 nan 8.230 nan 0.000 0.416 251 E N 4.315 124.610 120.200 0.159 0.000 2.272 251 E HA 0.438 4.315 4.350 -0.789 0.000 0.269 251 E C -1.579 175.038 176.600 0.028 0.000 0.877 251 E CA -0.811 55.625 56.400 0.060 0.000 0.755 251 E CB 3.070 32.767 29.700 -0.006 0.000 1.192 251 E HN 0.489 nan 8.360 nan 0.000 0.422 252 L N 3.172 124.398 121.223 0.005 0.000 2.296 252 L HA 0.450 4.317 4.340 -0.789 0.000 0.286 252 L C -0.595 176.263 176.870 -0.019 0.000 1.023 252 L CA -0.063 54.770 54.840 -0.012 0.000 0.812 252 L CB 0.493 42.546 42.059 -0.010 0.000 1.223 252 L HN 0.373 nan 8.230 nan 0.000 0.421 253 R N 1.925 122.409 120.500 -0.026 0.000 2.869 253 R HA 0.425 4.292 4.340 -0.789 0.000 0.263 253 R C -1.112 175.179 176.300 -0.015 0.000 1.066 253 R CA -0.820 55.269 56.100 -0.019 0.000 0.960 253 R CB 1.235 31.527 30.300 -0.013 0.000 1.221 253 R HN 0.792 nan 8.270 nan 0.000 0.474 254 D N -0.332 120.067 120.400 -0.003 0.000 2.393 254 D HA 0.026 4.192 4.640 -0.789 0.000 0.246 254 D C 1.510 177.831 176.300 0.035 0.000 1.275 254 D CA -0.391 53.613 54.000 0.006 0.000 0.979 254 D CB 0.384 41.186 40.800 0.003 0.000 1.101 254 D HN 0.585 nan 8.370 nan 0.000 0.505 255 I N -3.826 116.775 120.570 0.051 0.000 2.676 255 I HA 0.154 3.850 4.170 -0.789 0.000 0.259 255 I C 1.514 177.738 176.117 0.179 0.000 1.194 255 I CA 0.905 62.282 61.300 0.128 0.000 1.473 255 I CB -0.512 37.556 38.000 0.114 0.000 1.096 255 I HN 0.376 nan 8.210 nan 0.000 0.443 256 G N 1.080 109.925 108.800 0.075 0.000 3.141 256 G HA2 0.319 3.806 3.960 -0.789 0.000 0.218 256 G HA3 0.319 3.806 3.960 -0.789 0.000 0.218 256 G C 0.972 175.882 174.900 0.017 0.000 1.170 256 G CA -0.253 44.861 45.100 0.024 0.000 0.769 256 G HN 0.482 nan 8.290 nan 0.000 0.546 257 L N -1.471 119.789 121.223 0.062 0.000 4.291 257 L HA -0.172 3.695 4.340 -0.789 0.000 0.413 257 L C 1.534 178.398 176.870 -0.010 0.000 1.162 257 L CA -0.074 54.785 54.840 0.033 0.000 0.961 257 L CB -1.875 40.197 42.059 0.023 0.000 2.095 257 L HN 0.360 nan 8.230 nan 0.000 0.838 258 G N -0.264 108.529 108.800 -0.010 0.000 2.535 258 G HA2 0.508 3.995 3.960 -0.789 0.000 0.282 258 G HA3 0.508 3.995 3.960 -0.789 0.000 0.282 258 G C -2.444 172.446 174.900 -0.016 0.000 1.350 258 G CA -0.840 44.248 45.100 -0.019 0.000 1.039 258 G HN 0.001 nan 8.290 nan 0.000 0.509 259 P HA 0.098 nan 4.420 nan 0.000 0.265 259 P C 0.476 177.768 177.300 -0.012 0.000 1.193 259 P CA 0.186 63.277 63.100 -0.015 0.000 0.765 259 P CB 0.417 32.108 31.700 -0.014 0.000 0.823 260 M N 3.926 123.518 119.600 -0.013 0.000 2.251 260 M HA 0.261 4.268 4.480 -0.789 0.000 0.343 260 M C -2.252 174.042 176.300 -0.010 0.000 1.245 260 M CA -0.862 54.431 55.300 -0.012 0.000 1.061 260 M CB -0.711 31.882 32.600 -0.013 0.000 1.723 260 M HN 0.125 nan 8.290 nan 0.000 0.449 261 P HA 0.300 nan 4.420 nan 0.000 0.278 261 P C 0.424 177.719 177.300 -0.008 0.000 1.258 261 P CA -0.678 62.417 63.100 -0.008 0.000 0.811 261 P CB 0.833 32.528 31.700 -0.008 0.000 1.063 262 L N -0.591 120.628 121.223 -0.007 0.000 1.970 262 L HA -0.099 3.768 4.340 -0.789 0.000 0.212 262 L C 0.936 177.802 176.870 -0.007 0.000 1.071 262 L CA 1.643 56.479 54.840 -0.006 0.000 0.751 262 L CB -0.490 41.566 42.059 -0.005 0.000 0.889 262 L HN 0.454 nan 8.230 nan 0.000 0.432 263 N N -0.726 117.969 118.700 -0.007 0.000 2.346 263 N HA 0.535 4.802 4.740 -0.789 0.000 0.289 263 N C -0.294 175.211 175.510 -0.008 0.000 1.027 263 N CA 0.726 53.771 53.050 -0.008 0.000 0.864 263 N CB 2.195 40.678 38.487 -0.006 0.000 1.370 263 N HN 0.315 nan 8.380 nan 0.000 0.481 264 G N 0.424 109.218 108.800 -0.011 0.000 2.332 264 G HA2 -0.009 3.478 3.960 -0.789 0.000 0.265 264 G HA3 -0.009 3.478 3.960 -0.789 0.000 0.265 264 G C -1.501 173.390 174.900 -0.015 0.000 1.329 264 G CA -0.662 44.432 45.100 -0.011 0.000 0.949 264 G HN 0.377 nan 8.290 nan 0.000 0.476 265 S N -0.132 115.561 115.700 -0.012 0.000 2.545 265 S HA 0.719 4.716 4.470 -0.789 0.000 0.275 265 S C 0.577 175.167 174.600 -0.017 0.000 1.299 265 S CA 0.423 58.614 58.200 -0.015 0.000 1.048 265 S CB 1.126 64.322 63.200 -0.006 0.000 0.938 265 S HN 1.575 nan 8.310 nan 0.000 0.496 266 G N 1.225 110.007 108.800 -0.031 0.000 2.827 266 G HA2 0.718 4.205 3.960 -0.789 0.000 0.296 266 G HA3 0.718 4.205 3.960 -0.789 0.000 0.296 266 G C -1.604 173.246 174.900 -0.082 0.000 1.362 266 G CA -0.810 44.265 45.100 -0.040 0.000 0.809 266 G HN 0.518 nan 8.290 nan 0.000 0.522 267 R N -1.032 119.401 120.500 -0.111 0.000 2.574 267 R HA 0.640 4.507 4.340 -0.789 0.000 0.288 267 R C -1.772 174.441 176.300 -0.144 0.000 1.004 267 R CA -0.640 55.332 56.100 -0.215 0.000 0.895 267 R CB 1.689 31.733 30.300 -0.426 0.000 1.191 267 R HN 0.517 nan 8.270 nan 0.000 0.444 268 L N 5.057 126.205 121.223 -0.125 0.000 2.296 268 L HA 0.622 4.488 4.340 -0.789 0.000 0.286 268 L C -1.697 175.151 176.870 -0.037 0.000 1.023 268 L CA -0.404 54.403 54.840 -0.056 0.000 0.812 268 L CB 1.310 43.347 42.059 -0.036 0.000 1.223 268 L HN 0.619 nan 8.230 nan 0.000 0.421 269 L N 5.718 126.964 121.223 0.037 0.000 2.365 269 L HA 0.753 4.620 4.340 -0.789 0.000 0.273 269 L C -0.593 176.398 176.870 0.201 0.000 1.000 269 L CA -0.553 54.363 54.840 0.127 0.000 0.819 269 L CB 1.965 44.150 42.059 0.211 0.000 1.284 269 L HN 0.406 nan 8.230 nan 0.000 0.418 270 V N 1.852 121.826 119.914 0.100 0.000 2.735 270 V HA 0.961 4.608 4.120 -0.789 0.000 0.310 270 V C -1.081 174.848 176.094 -0.275 0.000 1.061 270 V CA -0.277 61.989 62.300 -0.056 0.000 0.913 270 V CB 1.966 33.762 31.823 -0.046 0.000 1.005 270 V HN 0.878 nan 8.190 nan 0.000 0.428 271 A N 4.848 127.277 122.820 -0.652 0.000 2.374 271 A HA 1.036 4.883 4.320 -0.789 0.000 0.305 271 A C -0.513 176.848 177.584 -0.371 0.000 1.053 271 A CA 0.019 51.703 52.037 -0.588 0.000 0.726 271 A CB 1.723 20.140 19.000 -0.972 0.000 1.229 271 A HN 2.091 nan 8.150 nan 0.000 0.431 272 A N 2.115 124.811 122.820 -0.206 0.000 2.572 272 A HA 0.844 4.691 4.320 -0.789 0.000 0.295 272 A C -0.659 176.872 177.584 -0.088 0.000 1.072 272 A CA -0.695 51.264 52.037 -0.129 0.000 0.691 272 A CB 1.319 20.262 19.000 -0.094 0.000 1.291 272 A HN 0.803 nan 8.150 nan 0.000 0.404 273 R N 0.080 120.541 120.500 -0.066 0.000 2.460 273 R HA 0.643 4.509 4.340 -0.789 0.000 0.303 273 R C -1.636 174.643 176.300 -0.035 0.000 0.968 273 R CA -0.536 55.535 56.100 -0.048 0.000 0.889 273 R CB 1.487 31.759 30.300 -0.047 0.000 1.123 273 R HN 0.511 nan 8.270 nan 0.000 0.455 274 L N 3.006 124.214 121.223 -0.024 0.000 2.318 274 L HA 0.373 4.240 4.340 -0.789 0.000 0.277 274 L C 0.942 177.804 176.870 -0.014 0.000 1.008 274 L CA 0.255 55.085 54.840 -0.016 0.000 0.846 274 L CB 1.674 43.728 42.059 -0.007 0.000 1.220 274 L HN 0.951 nan 8.230 nan 0.000 0.423 275 G N 2.501 111.291 108.800 -0.018 0.000 2.634 275 G HA2 -0.434 3.052 3.960 -0.789 0.000 0.318 275 G HA3 -0.434 3.052 3.960 -0.789 0.000 0.318 275 G C 0.857 175.736 174.900 -0.034 0.000 1.207 275 G CA 0.822 45.909 45.100 -0.022 0.000 0.987 275 G HN 0.704 nan 8.290 nan 0.000 0.547 276 T N -2.048 112.479 114.554 -0.045 0.000 3.086 276 T HA 0.462 4.339 4.350 -0.789 0.000 0.250 276 T C 0.813 175.466 174.700 -0.078 0.000 1.074 276 T CA 1.427 63.485 62.100 -0.070 0.000 0.988 276 T CB 0.190 69.001 68.868 -0.096 0.000 0.988 276 T HN 0.702 nan 8.240 nan 0.000 0.530 277 T N 2.566 117.095 114.554 -0.043 0.000 2.767 277 T HA 0.481 4.358 4.350 -0.789 0.000 0.284 277 T C -0.403 174.291 174.700 -0.011 0.000 0.973 277 T CA -0.668 61.424 62.100 -0.013 0.000 0.996 277 T CB 1.705 70.610 68.868 0.063 0.000 0.927 277 T HN 0.250 nan 8.240 nan 0.000 0.456 278 R N 3.680 124.171 120.500 -0.015 0.000 2.229 278 R HA 0.581 4.448 4.340 -0.789 0.000 0.328 278 R C -0.965 175.326 176.300 -0.015 0.000 1.009 278 R CA -0.442 55.639 56.100 -0.031 0.000 0.864 278 R CB 0.311 30.583 30.300 -0.047 0.000 1.085 278 R HN 0.566 nan 8.270 nan 0.000 0.453 279 L N 5.472 126.676 121.223 -0.032 0.000 2.333 279 L HA 0.573 4.439 4.340 -0.789 0.000 0.269 279 L C -0.625 176.217 176.870 -0.047 0.000 1.010 279 L CA -1.045 53.782 54.840 -0.022 0.000 0.818 279 L CB 1.798 43.846 42.059 -0.019 0.000 1.306 279 L HN 0.494 nan 8.230 nan 0.000 0.430 280 L N 1.086 122.299 121.223 -0.017 0.000 2.323 280 L HA 0.703 4.570 4.340 -0.789 0.000 0.265 280 L C -1.187 175.690 176.870 0.012 0.000 1.012 280 L CA -0.602 54.232 54.840 -0.010 0.000 0.820 280 L CB 2.229 44.319 42.059 0.052 0.000 1.334 280 L HN 0.526 nan 8.230 nan 0.000 0.427 281 D N 0.322 120.733 120.400 0.018 0.000 2.653 281 D HA 0.445 4.612 4.640 -0.789 0.000 0.258 281 D C -1.866 174.455 176.300 0.035 0.000 1.252 281 D CA -0.335 53.681 54.000 0.028 0.000 0.777 281 D CB 2.605 43.409 40.800 0.006 0.000 1.339 281 D HN 0.717 nan 8.370 nan 0.000 0.422 282 N N 0.046 118.757 118.700 0.019 0.000 2.961 282 N HA 0.647 4.914 4.740 -0.789 0.000 0.245 282 N C -1.759 173.714 175.510 -0.060 0.000 1.404 282 N CA -0.771 52.262 53.050 -0.027 0.000 0.880 282 N CB 1.725 40.181 38.487 -0.053 0.000 1.461 282 N HN 0.410 nan 8.380 nan 0.000 0.510 283 I N -0.359 120.145 120.570 -0.109 0.000 2.913 283 I HA 0.734 4.431 4.170 -0.789 0.000 0.302 283 I C -0.947 175.085 176.117 -0.142 0.000 1.246 283 I CA -1.097 60.145 61.300 -0.096 0.000 1.010 283 I CB 2.098 40.068 38.000 -0.050 0.000 1.259 283 I HN 0.962 nan 8.210 nan 0.000 0.434 284 A N 6.820 129.572 122.820 -0.113 0.000 2.462 284 A HA 0.579 4.426 4.320 -0.789 0.000 0.243 284 A C -0.727 176.802 177.584 -0.092 0.000 1.076 284 A CA 0.082 52.056 52.037 -0.105 0.000 0.773 284 A CB 0.108 19.071 19.000 -0.061 0.000 1.010 284 A HN 0.461 nan 8.150 nan 0.000 0.493 285 I N 1.815 122.334 120.570 -0.085 0.000 2.545 285 I HA 0.368 4.064 4.170 -0.789 0.000 0.292 285 I C -0.656 175.425 176.117 -0.060 0.000 1.040 285 I CA -0.513 60.743 61.300 -0.074 0.000 1.068 285 I CB 1.928 39.889 38.000 -0.064 0.000 1.251 285 I HN 0.588 nan 8.210 nan 0.000 0.424 286 E N 5.911 126.075 120.200 -0.061 0.000 2.155 286 E HA 0.419 4.296 4.350 -0.789 0.000 0.264 286 E C -0.488 176.089 176.600 -0.039 0.000 0.886 286 E CA -0.713 55.660 56.400 -0.045 0.000 0.752 286 E CB 2.386 32.059 29.700 -0.045 0.000 1.133 286 E HN 0.282 nan 8.360 nan 0.000 0.414 287 I N 1.468 122.021 120.570 -0.029 0.000 2.352 287 I HA 0.183 3.880 4.170 -0.789 0.000 0.290 287 I C 1.402 177.509 176.117 -0.017 0.000 1.036 287 I CA 0.335 61.621 61.300 -0.023 0.000 1.336 287 I CB 0.383 38.373 38.000 -0.018 0.000 1.407 287 I HN 0.793 nan 8.210 nan 0.000 0.497 288 G N 4.644 113.435 108.800 -0.015 0.000 2.143 288 G HA2 -0.218 3.268 3.960 -0.789 0.000 0.248 288 G HA3 -0.218 3.268 3.960 -0.789 0.000 0.248 288 G C 0.270 175.163 174.900 -0.011 0.000 0.991 288 G CA 0.494 45.588 45.100 -0.010 0.000 0.689 288 G HN 0.644 nan 8.290 nan 0.000 0.522 289 T N 0.000 114.543 114.554 -0.018 0.000 3.816 289 T HA 0.000 3.877 4.350 -0.789 0.000 0.228 289 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 289 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658