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 1n2j_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAGGDLDAY PRTPDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMPL NGSGRLLVAA RLGTTRLLDN IAIEIGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.089 176.117 -0.047 0.000 1.063 3 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 3 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 4 P HA 0.627 nan 4.420 nan 0.000 0.274 4 P C -0.051 177.305 177.300 0.094 0.000 1.256 4 P CA -0.448 62.669 63.100 0.028 0.000 0.795 4 P CB 0.732 32.458 31.700 0.043 0.000 1.038 5 A N 0.675 123.565 122.820 0.117 0.000 2.565 5 A HA 0.232 4.552 4.320 0.001 0.000 0.237 5 A C -0.470 177.175 177.584 0.101 0.000 1.053 5 A CA 0.353 52.405 52.037 0.024 0.000 0.755 5 A CB -0.906 18.081 19.000 -0.021 0.000 0.980 5 A HN 0.537 nan 8.150 nan 0.000 0.506 6 F N 3.671 123.462 119.950 -0.265 0.000 2.585 6 F HA 0.418 4.946 4.527 0.001 0.000 0.319 6 F C -0.831 174.778 175.800 -0.319 0.000 1.165 6 F CA -0.624 57.279 58.000 -0.160 0.000 0.949 6 F CB 1.462 40.459 39.000 -0.006 0.000 1.218 6 F HN 0.638 nan 8.300 nan 0.000 0.453 7 H N 6.266 124.953 119.070 -0.638 0.000 2.595 7 H HA 0.342 4.899 4.556 0.001 0.000 0.313 7 H C -2.568 172.279 175.328 -0.801 0.000 1.023 7 H CA -1.977 53.750 56.048 -0.535 0.000 1.218 7 H CB 1.292 30.890 29.762 -0.273 0.000 1.403 7 H HN 0.338 nan 8.280 nan 0.000 0.477 8 P HA 0.029 nan 4.420 nan 0.000 0.269 8 P C 1.015 178.212 177.300 -0.171 0.000 1.209 8 P CA 0.676 63.564 63.100 -0.353 0.000 0.776 8 P CB 0.644 32.291 31.700 -0.089 0.000 0.876 9 G N 0.401 109.145 108.800 -0.095 0.000 2.168 9 G HA2 -0.240 3.721 3.960 0.001 0.000 0.257 9 G HA3 -0.240 3.721 3.960 0.001 0.000 0.257 9 G C -0.115 174.747 174.900 -0.064 0.000 0.997 9 G CA 0.037 45.105 45.100 -0.053 0.000 0.708 9 G HN 0.593 nan 8.290 nan 0.000 0.520 10 E N -1.524 118.620 120.200 -0.092 0.000 2.408 10 E HA 0.539 4.890 4.350 0.001 0.000 0.275 10 E C -1.000 175.563 176.600 -0.062 0.000 0.935 10 E CA -1.251 55.104 56.400 -0.076 0.000 0.775 10 E CB 1.898 31.546 29.700 -0.087 0.000 1.277 10 E HN 0.176 nan 8.360 nan 0.000 0.455 11 L N 2.339 123.537 121.223 -0.042 0.000 2.281 11 L HA 0.264 4.605 4.340 0.001 0.000 0.285 11 L C -0.812 176.025 176.870 -0.054 0.000 1.074 11 L CA 0.022 54.846 54.840 -0.025 0.000 0.817 11 L CB 0.186 42.232 42.059 -0.020 0.000 1.168 11 L HN 0.346 nan 8.230 nan 0.000 0.434 12 N N 4.720 123.384 118.700 -0.060 0.000 2.408 12 N HA 0.344 5.085 4.740 0.001 0.000 0.280 12 N C -1.265 174.019 175.510 -0.377 0.000 1.002 12 N CA -0.452 52.468 53.050 -0.216 0.000 0.907 12 N CB 2.234 40.653 38.487 -0.113 0.000 1.161 12 N HN 0.347 nan 8.380 nan 0.000 0.488 13 V N 3.609 123.261 119.914 -0.437 0.000 2.370 13 V HA 0.394 4.515 4.120 0.001 0.000 0.283 13 V C -0.917 174.939 176.094 -0.396 0.000 1.023 13 V CA -0.564 61.561 62.300 -0.291 0.000 0.857 13 V CB 0.118 31.874 31.823 -0.112 0.000 0.985 13 V HN 0.510 nan 8.190 nan 0.000 0.443 14 Y N 1.984 122.376 120.300 0.152 0.000 2.425 14 Y HA 0.405 4.956 4.550 0.001 0.000 0.344 14 Y C 1.148 177.188 175.900 0.233 0.000 0.969 14 Y CA -0.540 57.658 58.100 0.164 0.000 1.052 14 Y CB 2.465 41.011 38.460 0.143 0.000 1.215 14 Y HN 0.511 nan 8.280 nan 0.000 0.451 15 S N 1.221 117.107 115.700 0.310 0.000 2.499 15 S HA 0.205 4.675 4.470 0.001 0.000 0.225 15 S C 0.755 175.515 174.600 0.266 0.000 1.050 15 S CA 0.087 58.407 58.200 0.200 0.000 0.928 15 S CB 0.205 63.461 63.200 0.093 0.000 0.803 15 S HN 0.688 nan 8.310 nan 0.000 0.506 16 A N 2.645 125.613 122.820 0.247 0.000 2.409 16 A HA 0.432 4.752 4.320 0.001 0.000 0.267 16 A C -1.619 176.077 177.584 0.187 0.000 1.127 16 A CA -1.243 50.898 52.037 0.173 0.000 0.795 16 A CB 0.092 19.146 19.000 0.090 0.000 1.061 16 A HN 0.105 nan 8.150 nan 0.000 0.502 17 P HA -0.163 nan 4.420 nan 0.000 0.216 17 P C 1.774 178.982 177.300 -0.153 0.000 1.153 17 P CA 1.986 65.097 63.100 0.018 0.000 0.858 17 P CB 0.183 31.916 31.700 0.054 0.000 0.789 18 G N -0.367 108.380 108.800 -0.088 0.000 2.442 18 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 18 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 18 G C 1.231 176.028 174.900 -0.172 0.000 1.141 18 G CA 1.014 46.043 45.100 -0.117 0.000 0.763 18 G HN 0.184 nan 8.290 nan 0.000 0.554 19 D N -0.178 120.123 120.400 -0.164 0.000 2.097 19 D HA -0.091 4.550 4.640 0.001 0.000 0.195 19 D C 2.578 178.575 176.300 -0.505 0.000 0.989 19 D CA 0.822 54.657 54.000 -0.276 0.000 0.827 19 D CB -0.646 40.053 40.800 -0.167 0.000 0.966 19 D HN 0.131 nan 8.370 nan 0.000 0.456 20 V N 0.566 120.183 119.914 -0.493 0.000 2.515 20 V HA -0.144 3.977 4.120 0.001 0.000 0.250 20 V C 2.110 177.924 176.094 -0.466 0.000 1.058 20 V CA 1.877 63.831 62.300 -0.576 0.000 1.064 20 V CB -0.368 31.029 31.823 -0.711 0.000 0.675 20 V HN 0.184 nan 8.190 nan 0.000 0.461 21 A N -0.478 122.103 122.820 -0.398 0.000 1.898 21 A HA -0.201 4.120 4.320 0.001 0.000 0.216 21 A C 1.951 179.387 177.584 -0.247 0.000 1.181 21 A CA 1.896 53.759 52.037 -0.291 0.000 0.620 21 A CB -0.616 18.246 19.000 -0.229 0.000 0.819 21 A HN 0.593 nan 8.150 nan 0.000 0.442 22 D N -0.229 120.019 120.400 -0.252 0.000 2.117 22 D HA -0.087 4.554 4.640 0.001 0.000 0.198 22 D C 2.106 178.256 176.300 -0.250 0.000 0.982 22 D CA 1.430 55.300 54.000 -0.216 0.000 0.828 22 D CB -0.428 40.257 40.800 -0.191 0.000 0.967 22 D HN 0.220 nan 8.370 nan 0.000 0.464 23 V N 0.655 120.363 119.914 -0.345 0.000 2.343 23 V HA -0.206 3.914 4.120 0.001 0.000 0.247 23 V C 2.594 178.484 176.094 -0.340 0.000 1.051 23 V CA 1.780 63.848 62.300 -0.386 0.000 1.036 23 V CB -0.597 30.908 31.823 -0.530 0.000 0.654 23 V HN 0.180 nan 8.190 nan 0.000 0.451 24 S N -0.254 115.268 115.700 -0.297 0.000 2.356 24 S HA -0.269 4.202 4.470 0.001 0.000 0.223 24 S C 2.251 176.743 174.600 -0.181 0.000 1.032 24 S CA 2.071 60.136 58.200 -0.225 0.000 1.005 24 S CB -0.327 62.753 63.200 -0.201 0.000 0.867 24 S HN 0.571 nan 8.310 nan 0.000 0.449 25 R N 0.434 120.832 120.500 -0.170 0.000 2.081 25 R HA -0.011 4.330 4.340 0.001 0.000 0.235 25 R C 2.347 178.571 176.300 -0.125 0.000 1.131 25 R CA 1.386 57.408 56.100 -0.130 0.000 0.960 25 R CB -0.680 29.548 30.300 -0.119 0.000 0.856 25 R HN 0.445 nan 8.270 nan 0.000 0.436 26 A N 1.080 123.809 122.820 -0.151 0.000 1.933 26 A HA -0.114 4.207 4.320 0.001 0.000 0.218 26 A C 2.182 179.682 177.584 -0.139 0.000 1.175 26 A CA 1.174 53.129 52.037 -0.137 0.000 0.628 26 A CB -0.472 18.435 19.000 -0.154 0.000 0.814 26 A HN 0.353 nan 8.150 nan 0.000 0.444 27 L N -1.358 119.754 121.223 -0.185 0.000 2.027 27 L HA -0.144 4.197 4.340 0.001 0.000 0.206 27 L C 2.795 179.604 176.870 -0.101 0.000 1.074 27 L CA 1.657 56.398 54.840 -0.166 0.000 0.745 27 L CB -0.447 41.481 42.059 -0.218 0.000 0.898 27 L HN 0.416 nan 8.230 nan 0.000 0.433 28 R N 0.442 120.884 120.500 -0.097 0.000 2.091 28 R HA -0.170 4.171 4.340 0.001 0.000 0.238 28 R C 2.293 178.561 176.300 -0.053 0.000 1.136 28 R CA 1.350 57.411 56.100 -0.065 0.000 0.959 28 R CB -0.211 30.050 30.300 -0.065 0.000 0.856 28 R HN 0.320 nan 8.270 nan 0.000 0.437 29 L N 0.113 121.300 121.223 -0.061 0.000 2.265 29 L HA -0.106 4.234 4.340 0.001 0.000 0.215 29 L C 1.973 178.821 176.870 -0.038 0.000 1.117 29 L CA 1.625 56.436 54.840 -0.048 0.000 0.782 29 L CB -0.350 41.677 42.059 -0.052 0.000 0.914 29 L HN 0.409 nan 8.230 nan 0.000 0.441 30 T N -4.261 110.268 114.554 -0.041 0.000 3.163 30 T HA 0.326 4.676 4.350 0.001 0.000 0.252 30 T C 1.283 175.973 174.700 -0.017 0.000 1.056 30 T CA 0.395 62.479 62.100 -0.026 0.000 0.947 30 T CB 0.695 69.549 68.868 -0.025 0.000 1.016 30 T HN 0.449 nan 8.240 nan 0.000 0.554 31 G N 1.492 110.281 108.800 -0.020 0.000 2.195 31 G HA2 -0.209 3.752 3.960 0.001 0.000 0.224 31 G HA3 -0.209 3.752 3.960 0.001 0.000 0.224 31 G C 0.169 175.065 174.900 -0.007 0.000 0.990 31 G CA -0.489 44.605 45.100 -0.010 0.000 0.639 31 G HN 0.639 nan 8.290 nan 0.000 0.514 32 R N 0.544 121.035 120.500 -0.014 0.000 2.441 32 R HA 0.534 4.875 4.340 0.001 0.000 0.284 32 R C 0.292 176.586 176.300 -0.010 0.000 1.070 32 R CA -0.423 55.672 56.100 -0.008 0.000 1.047 32 R CB 0.654 30.947 30.300 -0.013 0.000 1.016 32 R HN 0.182 nan 8.270 nan 0.000 0.477 33 R N 1.648 122.152 120.500 0.007 0.000 2.229 33 R HA 0.225 4.566 4.340 0.001 0.000 0.328 33 R C -0.589 175.724 176.300 0.021 0.000 1.009 33 R CA -0.527 55.581 56.100 0.015 0.000 0.864 33 R CB 1.399 31.718 30.300 0.031 0.000 1.085 33 R HN 0.273 nan 8.270 nan 0.000 0.453 34 V N 5.521 125.443 119.914 0.012 0.000 2.432 34 V HA 0.205 4.325 4.120 0.001 0.000 0.271 34 V C 0.337 176.469 176.094 0.063 0.000 1.046 34 V CA -0.087 62.222 62.300 0.015 0.000 0.945 34 V CB 1.196 33.007 31.823 -0.020 0.000 0.992 34 V HN 0.625 nan 8.190 nan 0.000 0.471 35 M N 6.038 125.691 119.600 0.088 0.000 2.336 35 M HA 0.534 5.015 4.480 0.001 0.000 0.342 35 M C -0.843 175.544 176.300 0.145 0.000 1.128 35 M CA -0.789 54.624 55.300 0.188 0.000 1.016 35 M CB 1.488 34.182 32.600 0.158 0.000 1.665 35 M HN 0.503 nan 8.290 nan 0.000 0.445 36 L N 3.895 125.237 121.223 0.198 0.000 2.341 36 L HA 0.692 5.033 4.340 0.001 0.000 0.278 36 L C -1.285 175.657 176.870 0.121 0.000 1.005 36 L CA -0.447 54.464 54.840 0.117 0.000 0.818 36 L CB 1.747 43.850 42.059 0.073 0.000 1.259 36 L HN 0.460 nan 8.230 nan 0.000 0.418 37 V N 6.668 126.616 119.914 0.055 0.000 2.325 37 V HA 0.453 4.573 4.120 0.001 0.000 0.280 37 V C -2.305 173.791 176.094 0.003 0.000 1.016 37 V CA -1.303 61.000 62.300 0.005 0.000 0.818 37 V CB 1.282 33.104 31.823 -0.001 0.000 1.019 37 V HN 0.713 nan 8.190 nan 0.000 0.434 38 P HA 0.453 nan 4.420 nan 0.000 0.286 38 P C -0.238 177.132 177.300 0.116 0.000 1.269 38 P CA 0.093 63.232 63.100 0.065 0.000 0.787 38 P CB 1.114 32.883 31.700 0.115 0.000 0.920 39 T N -0.544 114.080 114.554 0.118 0.000 2.841 39 T HA 0.519 4.870 4.350 0.001 0.000 0.296 39 T C 0.133 174.885 174.700 0.088 0.000 1.166 39 T CA -0.817 61.343 62.100 0.100 0.000 1.007 39 T CB 1.048 69.876 68.868 -0.067 0.000 1.253 39 T HN 0.132 nan 8.240 nan 0.000 0.511 40 M N 1.628 121.279 119.600 0.086 0.000 2.771 40 M HA 0.377 4.858 4.480 0.001 0.000 0.341 40 M C 1.145 177.519 176.300 0.123 0.000 1.226 40 M CA 0.051 55.389 55.300 0.062 0.000 0.955 40 M CB -0.230 32.336 32.600 -0.057 0.000 1.318 40 M HN 1.263 nan 8.290 nan 0.000 0.514 41 G N 1.322 110.123 108.800 0.002 0.000 2.698 41 G HA2 -0.093 3.868 3.960 0.001 0.000 0.233 41 G HA3 -0.093 3.868 3.960 0.001 0.000 0.233 41 G C 0.220 175.103 174.900 -0.028 0.000 1.352 41 G CA -0.121 44.964 45.100 -0.025 0.000 0.879 41 G HN 1.148 nan 8.290 nan 0.000 0.567 42 A N -2.032 120.786 122.820 -0.003 0.000 2.610 42 A HA -0.037 4.283 4.320 0.001 0.000 0.299 42 A C 0.767 178.334 177.584 -0.029 0.000 1.487 42 A CA 1.712 53.754 52.037 0.009 0.000 0.743 42 A CB -2.056 16.964 19.000 0.033 0.000 1.070 42 A HN 1.866 nan 8.150 nan 0.000 0.439 43 L N 0.841 121.985 121.223 -0.132 0.000 2.453 43 L HA 0.541 4.881 4.340 0.001 0.000 0.272 43 L C 0.903 177.823 176.870 0.082 0.000 1.182 43 L CA 0.204 54.940 54.840 -0.175 0.000 0.858 43 L CB 0.261 42.213 42.059 -0.178 0.000 1.120 43 L HN 0.834 nan 8.230 nan 0.000 0.474 44 H N -0.616 118.678 119.070 0.374 0.000 2.949 44 H HA 0.370 4.927 4.556 0.001 0.000 0.310 44 H C 0.148 175.560 175.328 0.140 0.000 1.405 44 H CA -1.069 55.085 56.048 0.177 0.000 1.253 44 H CB 0.505 30.335 29.762 0.114 0.000 1.932 44 H HN 0.361 nan 8.280 nan 0.000 0.602 45 E N 0.209 120.603 120.200 0.323 0.000 2.219 45 E HA -0.077 4.273 4.350 0.001 0.000 0.198 45 E C 2.136 178.863 176.600 0.212 0.000 0.998 45 E CA 1.731 58.250 56.400 0.199 0.000 0.818 45 E CB -0.513 29.256 29.700 0.116 0.000 0.741 45 E HN 0.794 nan 8.360 nan 0.000 0.477 46 G N -0.037 109.012 108.800 0.414 0.000 2.418 46 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 46 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 46 G C 1.001 175.900 174.900 -0.001 0.000 1.158 46 G CA 1.070 46.289 45.100 0.198 0.000 0.771 46 G HN 0.354 nan 8.290 nan 0.000 0.545 47 H N 0.066 119.110 119.070 -0.043 0.000 2.389 47 H HA 0.144 4.701 4.556 0.001 0.000 0.299 47 H C 2.564 177.874 175.328 -0.030 0.000 1.081 47 H CA 0.825 56.823 56.048 -0.083 0.000 1.345 47 H CB -0.072 29.576 29.762 -0.189 0.000 1.393 47 H HN 0.221 nan 8.280 nan 0.000 0.520 48 L N 0.045 121.331 121.223 0.105 0.000 2.191 48 L HA -0.130 4.211 4.340 0.001 0.000 0.212 48 L C 2.639 179.527 176.870 0.030 0.000 1.103 48 L CA 0.747 55.621 54.840 0.056 0.000 0.769 48 L CB -0.492 41.600 42.059 0.055 0.000 0.908 48 L HN 0.366 nan 8.230 nan 0.000 0.438 49 A N 0.335 123.181 122.820 0.043 0.000 1.930 49 A HA -0.100 4.220 4.320 0.001 0.000 0.217 49 A C 2.259 179.850 177.584 0.011 0.000 1.175 49 A CA 1.059 53.115 52.037 0.032 0.000 0.627 49 A CB -0.456 18.575 19.000 0.052 0.000 0.815 49 A HN 0.342 nan 8.150 nan 0.000 0.443 50 L N -0.666 120.571 121.223 0.024 0.000 2.017 50 L HA -0.154 4.187 4.340 0.001 0.000 0.208 50 L C 2.520 179.292 176.870 -0.163 0.000 1.073 50 L CA 1.115 55.953 54.840 -0.003 0.000 0.745 50 L CB -0.807 41.289 42.059 0.061 0.000 0.894 50 L HN 0.223 nan 8.230 nan 0.000 0.432 51 V N 0.124 119.977 119.914 -0.102 0.000 2.287 51 V HA -0.304 3.816 4.120 0.001 0.000 0.248 51 V C 2.673 178.664 176.094 -0.171 0.000 1.053 51 V CA 1.876 64.093 62.300 -0.139 0.000 1.027 51 V CB -0.621 31.169 31.823 -0.057 0.000 0.646 51 V HN 0.417 nan 8.190 nan 0.000 0.447 52 R N -0.003 120.433 120.500 -0.106 0.000 2.096 52 R HA -0.109 4.232 4.340 0.001 0.000 0.235 52 R C 2.418 178.642 176.300 -0.126 0.000 1.127 52 R CA 1.425 57.473 56.100 -0.087 0.000 0.968 52 R CB -0.616 29.662 30.300 -0.035 0.000 0.861 52 R HN 0.544 nan 8.270 nan 0.000 0.440 53 A N 1.206 123.930 122.820 -0.160 0.000 1.933 53 A HA -0.121 4.200 4.320 0.001 0.000 0.218 53 A C 2.350 179.704 177.584 -0.383 0.000 1.175 53 A CA 1.711 53.656 52.037 -0.154 0.000 0.628 53 A CB -0.609 18.375 19.000 -0.026 0.000 0.814 53 A HN 0.403 nan 8.150 nan 0.000 0.444 54 A N -0.337 121.996 122.820 -0.811 0.000 1.898 54 A HA -0.123 4.198 4.320 0.001 0.000 0.216 54 A C 2.107 179.504 177.584 -0.313 0.000 1.181 54 A CA 1.908 53.388 52.037 -0.928 0.000 0.620 54 A CB -0.417 18.021 19.000 -0.936 0.000 0.819 54 A HN 0.515 nan 8.150 nan 0.000 0.442 55 K N 0.236 120.507 120.400 -0.215 0.000 2.211 55 K HA -0.153 4.168 4.320 0.001 0.000 0.203 55 K C 2.033 178.603 176.600 -0.050 0.000 1.050 55 K CA 1.383 57.611 56.287 -0.097 0.000 0.945 55 K CB -0.120 32.337 32.500 -0.072 0.000 0.732 55 K HN 0.624 nan 8.250 nan 0.000 0.451 56 R N -0.250 120.220 120.500 -0.049 0.000 2.307 56 R HA 0.073 4.414 4.340 0.001 0.000 0.199 56 R C -0.165 176.145 176.300 0.017 0.000 1.000 56 R CA 0.052 56.147 56.100 -0.008 0.000 1.023 56 R CB -0.049 30.252 30.300 0.001 0.000 0.908 56 R HN -0.132 nan 8.270 nan 0.000 0.473 57 V N 3.989 123.918 119.914 0.026 0.000 2.479 57 V HA 0.145 4.265 4.120 0.001 0.000 0.281 57 V C -2.020 174.099 176.094 0.041 0.000 1.031 57 V CA -1.785 60.552 62.300 0.061 0.000 1.038 57 V CB 0.893 32.784 31.823 0.113 0.000 0.981 57 V HN 0.183 nan 8.190 nan 0.000 0.478 58 P HA 0.120 nan 4.420 nan 0.000 0.262 58 P C 0.914 178.232 177.300 0.029 0.000 1.182 58 P CA 1.233 64.351 63.100 0.030 0.000 0.761 58 P CB 0.357 32.074 31.700 0.028 0.000 0.795 59 G N 2.015 110.830 108.800 0.026 0.000 2.179 59 G HA2 -0.243 3.717 3.960 0.001 0.000 0.257 59 G HA3 -0.243 3.717 3.960 0.001 0.000 0.257 59 G C 0.307 175.223 174.900 0.028 0.000 1.010 59 G CA 0.305 45.420 45.100 0.026 0.000 0.736 59 G HN 0.785 nan 8.290 nan 0.000 0.513 60 S N -1.569 114.149 115.700 0.030 0.000 2.592 60 S HA 0.690 5.161 4.470 0.001 0.000 0.271 60 S C 0.128 174.747 174.600 0.032 0.000 1.326 60 S CA -0.113 58.106 58.200 0.031 0.000 1.024 60 S CB 2.671 65.886 63.200 0.025 0.000 0.921 60 S HN 1.609 nan 8.310 nan 0.000 0.527 61 V N 2.767 122.699 119.914 0.031 0.000 2.531 61 V HA 0.570 4.691 4.120 0.001 0.000 0.301 61 V C -0.912 175.204 176.094 0.036 0.000 1.034 61 V CA -0.690 61.637 62.300 0.045 0.000 0.865 61 V CB 1.625 33.465 31.823 0.029 0.000 0.995 61 V HN 0.905 nan 8.190 nan 0.000 0.424 62 V N 7.275 127.213 119.914 0.040 0.000 2.439 62 V HA 0.495 4.616 4.120 0.001 0.000 0.282 62 V C -0.078 176.048 176.094 0.053 0.000 1.039 62 V CA -0.394 61.918 62.300 0.021 0.000 0.913 62 V CB 1.657 33.466 31.823 -0.023 0.000 0.983 62 V HN 0.668 nan 8.190 nan 0.000 0.460 63 V N 5.762 125.709 119.914 0.055 0.000 2.384 63 V HA 0.437 4.558 4.120 0.001 0.000 0.287 63 V C -0.215 175.932 176.094 0.088 0.000 1.020 63 V CA -0.534 61.818 62.300 0.087 0.000 0.850 63 V CB 1.922 33.789 31.823 0.073 0.000 0.987 63 V HN 0.604 nan 8.190 nan 0.000 0.436 64 V N 4.722 124.698 119.914 0.102 0.000 2.384 64 V HA 0.481 4.602 4.120 0.001 0.000 0.287 64 V C 0.321 176.495 176.094 0.133 0.000 1.020 64 V CA -0.379 61.972 62.300 0.085 0.000 0.850 64 V CB 2.056 33.906 31.823 0.043 0.000 0.987 64 V HN 0.991 nan 8.190 nan 0.000 0.436 65 S N 6.012 121.799 115.700 0.144 0.000 2.541 65 S HA 0.792 5.263 4.470 0.001 0.000 0.283 65 S C -0.688 173.961 174.600 0.081 0.000 1.196 65 S CA -0.637 57.659 58.200 0.159 0.000 1.062 65 S CB 1.374 64.714 63.200 0.232 0.000 1.009 65 S HN 0.507 nan 8.310 nan 0.000 0.502 66 I N 3.203 123.796 120.570 0.038 0.000 2.439 66 I HA 0.526 4.697 4.170 0.001 0.000 0.283 66 I C -1.427 174.756 176.117 0.110 0.000 1.023 66 I CA -0.452 60.876 61.300 0.047 0.000 1.100 66 I CB 1.428 39.438 38.000 0.018 0.000 1.238 66 I HN 0.719 nan 8.210 nan 0.000 0.445 67 F N 7.037 126.950 119.950 -0.060 0.000 2.722 67 F HA 0.373 4.901 4.527 0.001 0.000 0.336 67 F C -1.315 174.480 175.800 -0.009 0.000 1.216 67 F CA -0.753 57.208 58.000 -0.064 0.000 1.065 67 F CB 1.256 40.193 39.000 -0.104 0.000 1.325 67 F HN -0.005 nan 8.300 nan 0.000 0.524 68 V N 5.540 125.170 119.914 -0.473 0.000 2.338 68 V HA 0.110 4.231 4.120 0.001 0.000 0.255 68 V C 0.288 175.899 176.094 -0.804 0.000 1.082 68 V CA -0.460 61.556 62.300 -0.472 0.000 0.951 68 V CB 0.171 31.803 31.823 -0.320 0.000 1.102 68 V HN 0.663 nan 8.190 nan 0.000 0.489 69 N N 8.002 126.314 118.700 -0.647 0.000 2.416 69 N HA 0.118 4.858 4.740 0.001 0.000 0.271 69 N C -1.437 174.038 175.510 -0.058 0.000 1.245 69 N CA -1.572 51.183 53.050 -0.491 0.000 0.940 69 N CB 1.271 39.736 38.487 -0.037 0.000 1.175 69 N HN 0.241 nan 8.380 nan 0.000 0.483 70 P HA -0.154 nan 4.420 nan 0.000 0.219 70 P C 1.487 178.812 177.300 0.042 0.000 1.146 70 P CA 1.041 64.118 63.100 -0.038 0.000 0.808 70 P CB 0.111 31.741 31.700 -0.116 0.000 0.779 71 M N 0.022 119.581 119.600 -0.068 0.000 2.279 71 M HA -0.189 4.291 4.480 0.001 0.000 0.264 71 M C 1.773 178.054 176.300 -0.032 0.000 1.062 71 M CA 1.654 56.892 55.300 -0.105 0.000 1.099 71 M CB -0.336 32.172 32.600 -0.154 0.000 1.394 71 M HN -0.014 nan 8.290 nan 0.000 0.426 72 Q N -0.860 118.923 119.800 -0.028 0.000 2.365 72 Q HA 0.075 4.416 4.340 0.001 0.000 0.203 72 Q C -0.693 175.194 176.000 -0.189 0.000 0.929 72 Q CA -0.055 55.632 55.803 -0.194 0.000 0.948 72 Q CB -0.070 28.429 28.738 -0.398 0.000 1.043 72 Q HN 0.301 nan 8.270 nan 0.000 0.505 73 F N 0.181 120.108 119.950 -0.039 0.000 2.421 73 F HA 0.486 5.014 4.527 0.001 0.000 0.337 73 F C 1.460 177.246 175.800 -0.024 0.000 1.105 73 F CA -0.474 57.514 58.000 -0.020 0.000 1.049 73 F CB 1.614 40.582 39.000 -0.053 0.000 1.139 73 F HN -0.006 nan 8.300 nan 0.000 0.479 74 G N 1.754 110.633 108.800 0.132 0.000 2.434 74 G HA2 0.247 4.207 3.960 0.001 0.000 0.214 74 G HA3 0.247 4.207 3.960 0.001 0.000 0.214 74 G C 0.177 175.121 174.900 0.073 0.000 1.202 74 G CA 0.853 45.995 45.100 0.070 0.000 0.788 74 G HN 0.780 nan 8.290 nan 0.000 0.539 75 A N -1.357 121.517 122.820 0.089 0.000 2.384 75 A HA 0.656 4.976 4.320 0.001 0.000 0.312 75 A C 1.395 179.001 177.584 0.036 0.000 1.113 75 A CA 0.353 52.419 52.037 0.049 0.000 0.779 75 A CB 1.313 20.330 19.000 0.029 0.000 1.307 75 A HN 0.617 nan 8.150 nan 0.000 0.436 76 G N 0.435 109.233 108.800 -0.005 0.000 2.485 76 G HA2 -0.008 3.953 3.960 0.001 0.000 0.221 76 G HA3 -0.008 3.953 3.960 0.001 0.000 0.221 76 G C 1.260 176.131 174.900 -0.048 0.000 1.115 76 G CA 1.625 46.699 45.100 -0.044 0.000 0.751 76 G HN 1.241 nan 8.290 nan 0.000 0.567 77 G N 0.643 109.433 108.800 -0.017 0.000 2.404 77 G HA2 -0.163 3.798 3.960 0.001 0.000 0.215 77 G HA3 -0.163 3.798 3.960 0.001 0.000 0.215 77 G C 1.465 176.362 174.900 -0.005 0.000 1.174 77 G CA 1.139 46.229 45.100 -0.016 0.000 0.780 77 G HN 0.346 nan 8.290 nan 0.000 0.537 78 D N 0.096 120.526 120.400 0.051 0.000 2.144 78 D HA -0.082 4.559 4.640 0.001 0.000 0.200 78 D C 2.431 178.770 176.300 0.064 0.000 0.978 78 D CA 0.636 54.726 54.000 0.151 0.000 0.833 78 D CB -0.085 40.900 40.800 0.308 0.000 0.961 78 D HN 0.240 nan 8.370 nan 0.000 0.470 79 L N 1.500 122.601 121.223 -0.203 0.000 2.027 79 L HA -0.131 4.210 4.340 0.001 0.000 0.206 79 L C 1.437 178.082 176.870 -0.375 0.000 1.074 79 L CA 1.853 56.233 54.840 -0.768 0.000 0.745 79 L CB -0.519 41.164 42.059 -0.626 0.000 0.898 79 L HN -0.180 nan 8.230 nan 0.000 0.433 80 D N -0.121 120.169 120.400 -0.183 0.000 2.219 80 D HA -0.086 4.554 4.640 0.001 0.000 0.205 80 D C 2.042 178.316 176.300 -0.045 0.000 0.970 80 D CA 1.325 55.264 54.000 -0.101 0.000 0.851 80 D CB 0.018 40.778 40.800 -0.068 0.000 0.943 80 D HN 0.524 nan 8.370 nan 0.000 0.488 81 A N -0.132 122.673 122.820 -0.025 0.000 2.119 81 A HA -0.091 4.229 4.320 0.001 0.000 0.216 81 A C 0.752 178.377 177.584 0.068 0.000 1.152 81 A CA -0.125 51.909 52.037 -0.005 0.000 0.708 81 A CB -0.524 18.447 19.000 -0.049 0.000 0.805 81 A HN 0.171 nan 8.150 nan 0.000 0.460 82 Y N 2.401 122.700 120.300 -0.001 0.000 2.717 82 Y HA 0.201 4.752 4.550 0.001 0.000 0.330 82 Y C -1.857 174.108 175.900 0.109 0.000 1.217 82 Y CA -2.019 56.142 58.100 0.102 0.000 1.506 82 Y CB 0.430 38.932 38.460 0.069 0.000 1.268 82 Y HN 0.188 nan 8.280 nan 0.000 0.561 83 P HA 0.125 nan 4.420 nan 0.000 0.268 83 P C -1.338 175.981 177.300 0.032 0.000 1.204 83 P CA 0.101 63.159 63.100 -0.070 0.000 0.768 83 P CB 0.705 32.316 31.700 -0.148 0.000 0.842 84 R N 1.452 121.983 120.500 0.052 0.000 2.451 84 R HA 0.473 4.813 4.340 0.001 0.000 0.307 84 R C -0.219 176.099 176.300 0.031 0.000 0.965 84 R CA -0.476 55.663 56.100 0.065 0.000 0.865 84 R CB 1.585 31.924 30.300 0.065 0.000 1.174 84 R HN 0.471 nan 8.270 nan 0.000 0.455 85 T N -1.147 113.421 114.554 0.024 0.000 3.658 85 T HA 0.203 4.553 4.350 0.001 0.000 0.245 85 T C -1.720 172.985 174.700 0.008 0.000 1.292 85 T CA -1.403 60.703 62.100 0.010 0.000 1.598 85 T CB 0.875 69.744 68.868 0.001 0.000 0.861 85 T HN 0.236 nan 8.240 nan 0.000 0.663 86 P HA -0.174 nan 4.420 nan 0.000 0.216 86 P C 0.953 178.254 177.300 0.002 0.000 1.157 86 P CA 1.377 64.482 63.100 0.008 0.000 0.880 86 P CB 0.252 31.960 31.700 0.012 0.000 0.791 87 D N -0.196 120.205 120.400 0.002 0.000 2.117 87 D HA -0.133 4.507 4.640 0.001 0.000 0.198 87 D C 1.567 177.865 176.300 -0.003 0.000 0.982 87 D CA 1.082 55.081 54.000 -0.001 0.000 0.828 87 D CB -0.418 40.381 40.800 -0.001 0.000 0.967 87 D HN 0.190 nan 8.370 nan 0.000 0.464 88 D N 1.043 121.442 120.400 -0.002 0.000 2.117 88 D HA -0.112 4.529 4.640 0.001 0.000 0.198 88 D C 1.594 177.891 176.300 -0.005 0.000 0.982 88 D CA 0.743 54.742 54.000 -0.002 0.000 0.828 88 D CB -0.263 40.537 40.800 0.001 0.000 0.967 88 D HN 0.135 nan 8.370 nan 0.000 0.464 89 D N 0.602 120.996 120.400 -0.009 0.000 2.092 89 D HA -0.117 4.523 4.640 0.001 0.000 0.193 89 D C 2.369 178.659 176.300 -0.015 0.000 0.994 89 D CA 0.544 54.532 54.000 -0.021 0.000 0.828 89 D CB -0.453 40.329 40.800 -0.029 0.000 0.963 89 D HN 0.226 nan 8.370 nan 0.000 0.450 90 L N 0.561 121.778 121.223 -0.010 0.000 2.083 90 L HA -0.129 4.212 4.340 0.001 0.000 0.209 90 L C 2.522 179.387 176.870 -0.009 0.000 1.083 90 L CA 0.979 55.813 54.840 -0.009 0.000 0.752 90 L CB -0.446 41.608 42.059 -0.009 0.000 0.899 90 L HN -0.016 nan 8.230 nan 0.000 0.433 91 A N -0.311 122.505 122.820 -0.008 0.000 1.902 91 A HA -0.236 4.085 4.320 0.001 0.000 0.217 91 A C 2.236 179.818 177.584 -0.004 0.000 1.181 91 A CA 1.474 53.507 52.037 -0.007 0.000 0.623 91 A CB -0.398 18.599 19.000 -0.005 0.000 0.818 91 A HN 0.481 nan 8.150 nan 0.000 0.443 92 Q N -0.451 119.348 119.800 -0.002 0.000 2.119 92 Q HA -0.043 4.297 4.340 0.001 0.000 0.201 92 Q C 2.095 178.094 176.000 -0.001 0.000 0.972 92 Q CA 1.202 57.006 55.803 0.002 0.000 0.847 92 Q CB -0.308 28.434 28.738 0.006 0.000 0.903 92 Q HN 0.673 nan 8.270 nan 0.000 0.433 93 L N 0.279 121.499 121.223 -0.004 0.000 2.046 93 L HA -0.185 4.156 4.340 0.001 0.000 0.208 93 L C 2.532 179.401 176.870 -0.002 0.000 1.077 93 L CA 1.195 56.033 54.840 -0.002 0.000 0.747 93 L CB -0.454 41.605 42.059 0.000 0.000 0.896 93 L HN 0.205 nan 8.230 nan 0.000 0.432 94 R N 0.169 120.666 120.500 -0.006 0.000 2.083 94 R HA -0.154 4.187 4.340 0.001 0.000 0.237 94 R C 2.376 178.671 176.300 -0.008 0.000 1.137 94 R CA 1.453 57.547 56.100 -0.009 0.000 0.951 94 R CB -0.535 29.756 30.300 -0.014 0.000 0.851 94 R HN 0.345 nan 8.270 nan 0.000 0.434 95 A N 1.156 123.972 122.820 -0.005 0.000 2.070 95 A HA -0.125 4.195 4.320 0.001 0.000 0.220 95 A C 1.579 179.162 177.584 -0.003 0.000 1.159 95 A CA 1.177 53.212 52.037 -0.004 0.000 0.656 95 A CB -0.065 18.934 19.000 -0.001 0.000 0.800 95 A HN 0.160 nan 8.150 nan 0.000 0.453 96 E N -1.189 119.009 120.200 -0.002 0.000 2.489 96 E HA 0.172 4.522 4.350 0.001 0.000 0.193 96 E C 1.166 177.763 176.600 -0.005 0.000 1.057 96 E CA 0.617 57.014 56.400 -0.004 0.000 0.866 96 E CB -0.156 29.541 29.700 -0.005 0.000 0.916 96 E HN 0.757 nan 8.360 nan 0.000 0.500 97 G N 1.296 110.094 108.800 -0.003 0.000 2.147 97 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 97 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 97 G C 0.420 175.326 174.900 0.009 0.000 1.005 97 G CA 0.364 45.464 45.100 0.000 0.000 0.713 97 G HN 0.178 nan 8.290 nan 0.000 0.515 98 V N 0.238 120.158 119.914 0.010 0.000 2.572 98 V HA 0.199 4.320 4.120 0.001 0.000 0.291 98 V C 1.442 177.564 176.094 0.047 0.000 1.039 98 V CA 0.980 63.295 62.300 0.025 0.000 1.055 98 V CB 1.370 33.205 31.823 0.020 0.000 0.969 98 V HN 0.539 nan 8.190 nan 0.000 0.482 99 E N 3.964 124.218 120.200 0.089 0.000 2.340 99 E HA 0.267 4.618 4.350 0.001 0.000 0.194 99 E C -0.150 176.574 176.600 0.207 0.000 0.996 99 E CA 0.484 56.970 56.400 0.143 0.000 0.869 99 E CB 0.517 30.362 29.700 0.242 0.000 0.835 99 E HN 0.599 nan 8.360 nan 0.000 0.493 100 I N 0.734 121.417 120.570 0.188 0.000 2.534 100 I HA 0.400 4.571 4.170 0.001 0.000 0.288 100 I C -1.059 175.156 176.117 0.163 0.000 1.077 100 I CA -0.928 60.503 61.300 0.218 0.000 1.051 100 I CB 2.108 40.276 38.000 0.281 0.000 1.234 100 I HN -0.143 nan 8.210 nan 0.000 0.425 101 A N 5.970 128.876 122.820 0.144 0.000 2.318 101 A HA 0.708 5.029 4.320 0.001 0.000 0.317 101 A C -1.296 176.442 177.584 0.256 0.000 1.159 101 A CA -0.345 51.777 52.037 0.142 0.000 0.799 101 A CB 0.932 19.969 19.000 0.062 0.000 1.194 101 A HN 0.532 nan 8.150 nan 0.000 0.479 102 F N 3.819 123.822 119.950 0.088 0.000 2.361 102 F HA 0.538 5.066 4.527 0.001 0.000 0.364 102 F C 0.477 176.317 175.800 0.067 0.000 1.117 102 F CA -0.831 57.226 58.000 0.095 0.000 1.071 102 F CB 1.540 40.583 39.000 0.071 0.000 1.188 102 F HN 0.447 nan 8.300 nan 0.000 0.464 103 T N 5.693 120.157 114.554 -0.150 0.000 3.390 103 T HA 0.420 4.771 4.350 0.001 0.000 0.351 103 T C -2.844 171.676 174.700 -0.301 0.000 1.759 103 T CA -1.843 60.130 62.100 -0.211 0.000 1.561 103 T CB 0.309 69.156 68.868 -0.035 0.000 1.011 103 T HN 0.382 nan 8.240 nan 0.000 0.689 104 P HA 0.228 nan 4.420 nan 0.000 0.272 104 P C 0.314 177.464 177.300 -0.250 0.000 1.230 104 P CA -0.001 62.782 63.100 -0.528 0.000 0.788 104 P CB 0.873 32.017 31.700 -0.927 0.000 0.949 105 T N -2.488 111.985 114.554 -0.135 0.000 2.902 105 T HA 0.205 4.556 4.350 0.001 0.000 0.280 105 T C 1.376 176.115 174.700 0.065 0.000 0.992 105 T CA -0.309 61.804 62.100 0.023 0.000 1.015 105 T CB -0.108 68.778 68.868 0.029 0.000 1.044 105 T HN 0.297 nan 8.240 nan 0.000 0.520 106 T N 1.275 115.985 114.554 0.260 0.000 2.788 106 T HA -0.024 4.326 4.350 0.001 0.000 0.268 106 T C 2.333 177.169 174.700 0.225 0.000 1.044 106 T CA 1.378 63.704 62.100 0.377 0.000 1.139 106 T CB -0.756 68.302 68.868 0.316 0.000 0.867 106 T HN 0.801 nan 8.240 nan 0.000 0.454 107 A N 1.339 124.235 122.820 0.127 0.000 1.902 107 A HA 0.183 4.504 4.320 0.001 0.000 0.217 107 A C 2.613 180.217 177.584 0.034 0.000 1.181 107 A CA 1.723 53.813 52.037 0.087 0.000 0.623 107 A CB -0.987 18.049 19.000 0.060 0.000 0.818 107 A HN 0.500 nan 8.150 nan 0.000 0.443 108 A N -1.199 121.613 122.820 -0.015 0.000 1.969 108 A HA -0.047 4.274 4.320 0.001 0.000 0.218 108 A C 2.118 179.623 177.584 -0.133 0.000 1.169 108 A CA 1.807 53.810 52.037 -0.056 0.000 0.635 108 A CB -0.368 18.598 19.000 -0.057 0.000 0.810 108 A HN 0.428 nan 8.150 nan 0.000 0.445 109 M N -2.230 117.225 119.600 -0.242 0.000 2.334 109 M HA 0.113 4.593 4.480 0.001 0.000 0.266 109 M C 0.004 175.948 176.300 -0.594 0.000 1.082 109 M CA 1.053 56.060 55.300 -0.488 0.000 1.141 109 M CB -0.694 31.428 32.600 -0.797 0.000 1.380 109 M HN 0.476 nan 8.290 nan 0.000 0.440 110 Y N 0.424 120.749 120.300 0.041 0.000 2.480 110 Y HA 0.249 4.800 4.550 0.001 0.000 0.356 110 Y C -1.434 174.491 175.900 0.041 0.000 0.922 110 Y CA -1.546 56.588 58.100 0.057 0.000 1.146 110 Y CB 0.086 38.600 38.460 0.092 0.000 1.185 110 Y HN 0.129 nan 8.280 nan 0.000 0.624 111 P HA -0.117 nan 4.420 nan 0.000 0.223 111 P C 0.167 177.516 177.300 0.081 0.000 1.151 111 P CA 1.448 64.594 63.100 0.076 0.000 0.787 111 P CB 0.587 32.307 31.700 0.034 0.000 0.788 112 D N -0.537 119.923 120.400 0.100 0.000 2.501 112 D HA 0.226 4.867 4.640 0.001 0.000 0.226 112 D C 1.280 177.639 176.300 0.099 0.000 1.198 112 D CA 0.354 54.404 54.000 0.083 0.000 0.830 112 D CB 0.943 41.782 40.800 0.064 0.000 1.014 112 D HN 0.110 nan 8.370 nan 0.000 0.496 113 G N 1.481 110.362 108.800 0.134 0.000 2.552 113 G HA2 -0.295 3.666 3.960 0.001 0.000 0.265 113 G HA3 -0.295 3.666 3.960 0.001 0.000 0.265 113 G C -0.158 174.811 174.900 0.114 0.000 1.234 113 G CA -0.574 44.586 45.100 0.100 0.000 0.944 113 G HN 0.279 nan 8.290 nan 0.000 0.568 114 L N 1.553 122.801 121.223 0.041 0.000 2.282 114 L HA 0.505 4.846 4.340 0.001 0.000 0.287 114 L C 1.365 178.270 176.870 0.058 0.000 1.075 114 L CA -0.237 54.630 54.840 0.044 0.000 0.839 114 L CB 1.130 43.182 42.059 -0.012 0.000 1.219 114 L HN 0.770 nan 8.230 nan 0.000 0.434 115 R N 1.361 121.911 120.500 0.083 0.000 1.895 115 R HA 0.292 4.632 4.340 0.001 0.000 0.129 115 R C 0.039 176.374 176.300 0.058 0.000 2.021 115 R CA -0.210 55.926 56.100 0.060 0.000 1.709 115 R CB 0.422 30.756 30.300 0.057 0.000 1.397 115 R HN 0.439 nan 8.270 nan 0.000 0.484 116 T N 1.803 116.393 114.554 0.058 0.000 2.851 116 T HA 0.271 4.622 4.350 0.001 0.000 0.298 116 T C -0.165 174.581 174.700 0.076 0.000 0.977 116 T CA -0.059 62.071 62.100 0.050 0.000 1.126 116 T CB 1.192 70.078 68.868 0.029 0.000 0.916 116 T HN 0.591 nan 8.240 nan 0.000 0.529 117 T N -1.063 113.538 114.554 0.077 0.000 2.838 117 T HA 0.644 4.995 4.350 0.001 0.000 0.292 117 T C -0.599 174.170 174.700 0.115 0.000 1.113 117 T CA -0.874 61.287 62.100 0.103 0.000 1.008 117 T CB 0.942 69.865 68.868 0.093 0.000 1.259 117 T HN 0.263 nan 8.240 nan 0.000 0.520 118 V N 1.941 121.939 119.914 0.140 0.000 2.439 118 V HA 0.530 4.650 4.120 0.001 0.000 0.282 118 V C -0.099 176.068 176.094 0.121 0.000 1.039 118 V CA -0.478 61.930 62.300 0.180 0.000 0.913 118 V CB 1.105 33.048 31.823 0.201 0.000 0.983 118 V HN 0.968 nan 8.190 nan 0.000 0.460 119 Q N 7.252 127.125 119.800 0.122 0.000 2.398 119 Q HA 0.466 4.807 4.340 0.001 0.000 0.251 119 Q C -2.512 173.509 176.000 0.035 0.000 0.999 119 Q CA -1.403 54.444 55.803 0.073 0.000 0.874 119 Q CB 1.279 30.060 28.738 0.072 0.000 1.215 119 Q HN 0.538 nan 8.270 nan 0.000 0.470 120 P HA 0.273 nan 4.420 nan 0.000 0.273 120 P C 0.005 177.276 177.300 -0.048 0.000 1.250 120 P CA -0.375 62.698 63.100 -0.045 0.000 0.793 120 P CB 0.584 32.267 31.700 -0.029 0.000 1.011 121 G N 0.401 109.148 108.800 -0.088 0.000 2.611 121 G HA2 0.183 4.144 3.960 0.001 0.000 0.273 121 G HA3 0.183 4.144 3.960 0.001 0.000 0.273 121 G C -1.580 173.286 174.900 -0.058 0.000 1.305 121 G CA -0.820 44.237 45.100 -0.071 0.000 1.010 121 G HN 0.307 nan 8.290 nan 0.000 0.509 122 P HA -0.124 nan 4.420 nan 0.000 0.218 122 P C 1.995 179.264 177.300 -0.052 0.000 1.146 122 P CA 0.355 63.432 63.100 -0.039 0.000 0.813 122 P CB 0.077 31.756 31.700 -0.037 0.000 0.778 123 L N -0.293 120.877 121.223 -0.089 0.000 2.187 123 L HA -0.087 4.254 4.340 0.001 0.000 0.213 123 L C 2.057 178.850 176.870 -0.127 0.000 1.100 123 L CA 1.818 56.585 54.840 -0.122 0.000 0.765 123 L CB -1.404 40.549 42.059 -0.176 0.000 0.904 123 L HN -0.099 nan 8.230 nan 0.000 0.437 124 A N -0.815 121.948 122.820 -0.095 0.000 2.121 124 A HA 0.133 4.453 4.320 0.001 0.000 0.218 124 A C 2.238 179.922 177.584 0.166 0.000 1.154 124 A CA 1.128 53.188 52.037 0.038 0.000 0.679 124 A CB -0.788 18.268 19.000 0.094 0.000 0.795 124 A HN 0.531 nan 8.150 nan 0.000 0.458 125 A N -0.675 122.185 122.820 0.067 0.000 2.275 125 A HA 0.282 4.603 4.320 0.001 0.000 0.212 125 A C 0.682 178.293 177.584 0.045 0.000 1.201 125 A CA 0.028 52.103 52.037 0.064 0.000 0.843 125 A CB 0.028 19.046 19.000 0.030 0.000 0.873 125 A HN 0.584 nan 8.150 nan 0.000 0.492 126 E N -1.261 118.955 120.200 0.026 0.000 2.281 126 E HA 0.620 4.970 4.350 0.001 0.000 0.257 126 E C 0.241 176.824 176.600 -0.028 0.000 0.971 126 E CA -0.803 55.584 56.400 -0.022 0.000 0.839 126 E CB 1.074 30.736 29.700 -0.064 0.000 1.238 126 E HN 0.165 nan 8.360 nan 0.000 0.412 127 L N -0.102 121.020 121.223 -0.167 0.000 5.352 127 L HA -0.436 3.905 4.340 0.001 0.000 0.053 127 L C 1.793 178.656 176.870 -0.010 0.000 2.872 127 L CA 1.382 56.004 54.840 -0.364 0.000 1.575 127 L CB -1.071 40.766 42.059 -0.369 0.000 2.871 127 L HN 0.646 nan 8.230 nan 0.000 0.934 128 E N 0.411 120.727 120.200 0.194 0.000 2.209 128 E HA -0.137 4.213 4.350 0.001 0.000 0.196 128 E C 1.858 178.547 176.600 0.149 0.000 0.993 128 E CA 1.522 58.066 56.400 0.240 0.000 0.819 128 E CB -0.383 29.493 29.700 0.293 0.000 0.745 128 E HN 0.748 nan 8.360 nan 0.000 0.477 129 G N 0.431 109.402 108.800 0.285 0.000 2.623 129 G HA2 -0.065 3.896 3.960 0.001 0.000 0.214 129 G HA3 -0.065 3.896 3.960 0.001 0.000 0.214 129 G C 1.575 176.536 174.900 0.103 0.000 1.138 129 G CA 0.601 45.833 45.100 0.219 0.000 0.794 129 G HN 0.367 nan 8.290 nan 0.000 0.535 130 G N 1.853 110.697 108.800 0.072 0.000 2.586 130 G HA2 -0.179 3.782 3.960 0.001 0.000 0.218 130 G HA3 -0.179 3.782 3.960 0.001 0.000 0.218 130 G C -0.108 174.813 174.900 0.035 0.000 1.216 130 G CA 1.200 46.325 45.100 0.042 0.000 0.786 130 G HN 0.454 nan 8.290 nan 0.000 0.583 131 P HA 0.207 nan 4.420 nan 0.000 0.255 131 P C 0.012 177.313 177.300 0.001 0.000 1.248 131 P CA 0.298 63.408 63.100 0.017 0.000 0.807 131 P CB 0.446 32.157 31.700 0.019 0.000 1.150 132 R N -0.507 119.993 120.500 -0.001 0.000 2.687 132 R HA 0.229 4.570 4.340 0.001 0.000 0.264 132 R C -2.241 174.072 176.300 0.022 0.000 1.715 132 R CA -1.294 54.796 56.100 -0.017 0.000 1.633 132 R CB 0.634 30.876 30.300 -0.097 0.000 1.353 132 R HN -0.025 nan 8.270 nan 0.000 0.653 133 P HA -0.179 nan 4.420 nan 0.000 0.221 133 P C 1.092 178.426 177.300 0.055 0.000 1.145 133 P CA 1.424 64.555 63.100 0.052 0.000 0.795 133 P CB 0.285 32.007 31.700 0.036 0.000 0.775 134 T N -6.760 107.816 114.554 0.036 0.000 3.054 134 T HA 0.098 4.449 4.350 0.001 0.000 0.255 134 T C 1.556 176.251 174.700 -0.008 0.000 1.035 134 T CA -0.080 62.034 62.100 0.023 0.000 0.941 134 T CB -0.876 67.998 68.868 0.010 0.000 1.026 134 T HN 0.048 nan 8.240 nan 0.000 0.533 135 H N 1.438 120.426 119.070 -0.136 0.000 2.265 135 H HA -0.027 4.530 4.556 0.001 0.000 0.295 135 H C 1.291 176.450 175.328 -0.282 0.000 1.084 135 H CA 1.931 57.802 56.048 -0.295 0.000 1.261 135 H CB -0.704 28.744 29.762 -0.523 0.000 1.360 135 H HN 0.476 nan 8.280 nan 0.000 0.487 136 F N -0.207 119.643 119.950 -0.166 0.000 2.407 136 F HA 0.043 4.571 4.527 0.001 0.000 0.299 136 F C 2.688 178.397 175.800 -0.151 0.000 1.097 136 F CA 0.426 58.296 58.000 -0.217 0.000 1.422 136 F CB -0.221 38.731 39.000 -0.079 0.000 1.067 136 F HN 0.342 nan 8.300 nan 0.000 0.539 137 A N 0.420 123.273 122.820 0.056 0.000 1.930 137 A HA -0.056 4.264 4.320 0.001 0.000 0.217 137 A C 2.519 180.112 177.584 0.016 0.000 1.175 137 A CA 1.695 53.758 52.037 0.044 0.000 0.627 137 A CB -1.451 17.574 19.000 0.042 0.000 0.815 137 A HN 0.387 nan 8.150 nan 0.000 0.443 138 G N -0.631 108.134 108.800 -0.058 0.000 2.402 138 G HA2 -0.061 3.900 3.960 0.001 0.000 0.216 138 G HA3 -0.061 3.900 3.960 0.001 0.000 0.216 138 G C 1.494 176.374 174.900 -0.035 0.000 1.162 138 G CA 1.189 46.258 45.100 -0.052 0.000 0.777 138 G HN 0.299 nan 8.290 nan 0.000 0.539 139 V N 1.053 120.881 119.914 -0.143 0.000 2.270 139 V HA -0.089 4.032 4.120 0.001 0.000 0.245 139 V C 2.895 179.012 176.094 0.038 0.000 1.043 139 V CA 1.333 63.592 62.300 -0.069 0.000 1.014 139 V CB -0.459 31.305 31.823 -0.099 0.000 0.645 139 V HN 0.317 nan 8.190 nan 0.000 0.447 140 L N -0.338 120.908 121.223 0.037 0.000 2.083 140 L HA -0.159 4.181 4.340 0.001 0.000 0.209 140 L C 2.604 179.534 176.870 0.101 0.000 1.083 140 L CA 1.829 56.695 54.840 0.044 0.000 0.752 140 L CB -1.100 40.963 42.059 0.007 0.000 0.899 140 L HN 0.384 nan 8.230 nan 0.000 0.433 141 T N -0.587 114.040 114.554 0.122 0.000 2.708 141 T HA -0.178 4.172 4.350 0.001 0.000 0.266 141 T C 1.929 176.737 174.700 0.180 0.000 1.037 141 T CA 1.345 63.544 62.100 0.164 0.000 1.146 141 T CB -0.227 68.755 68.868 0.192 0.000 0.865 141 T HN 0.102 nan 8.240 nan 0.000 0.435 142 V N 1.119 121.159 119.914 0.210 0.000 2.427 142 V HA -0.100 4.020 4.120 0.001 0.000 0.248 142 V C 2.462 178.669 176.094 0.188 0.000 1.051 142 V CA 1.296 63.732 62.300 0.227 0.000 1.048 142 V CB -0.323 31.700 31.823 0.333 0.000 0.666 142 V HN 0.318 nan 8.190 nan 0.000 0.456 143 V N -0.153 119.871 119.914 0.183 0.000 2.427 143 V HA -0.185 3.936 4.120 0.001 0.000 0.248 143 V C 2.374 178.568 176.094 0.167 0.000 1.051 143 V CA 1.991 64.414 62.300 0.204 0.000 1.048 143 V CB -0.444 31.503 31.823 0.206 0.000 0.666 143 V HN 0.593 nan 8.190 nan 0.000 0.456 144 L N 0.334 121.645 121.223 0.146 0.000 2.046 144 L HA -0.171 4.169 4.340 0.001 0.000 0.208 144 L C 2.355 179.288 176.870 0.105 0.000 1.077 144 L CA 2.021 56.945 54.840 0.141 0.000 0.747 144 L CB -0.685 41.480 42.059 0.178 0.000 0.896 144 L HN 0.205 nan 8.230 nan 0.000 0.432 145 K N -0.672 119.782 120.400 0.091 0.000 2.057 145 K HA -0.127 4.193 4.320 0.001 0.000 0.207 145 K C 2.097 178.731 176.600 0.056 0.000 1.049 145 K CA 1.712 58.027 56.287 0.046 0.000 0.931 145 K CB -0.356 32.143 32.500 -0.002 0.000 0.714 145 K HN 0.327 nan 8.250 nan 0.000 0.440 146 L N 0.879 122.164 121.223 0.104 0.000 2.046 146 L HA -0.207 4.133 4.340 0.001 0.000 0.208 146 L C 2.295 179.216 176.870 0.085 0.000 1.077 146 L CA 1.139 56.060 54.840 0.136 0.000 0.747 146 L CB -0.433 41.741 42.059 0.191 0.000 0.896 146 L HN 0.193 nan 8.230 nan 0.000 0.432 147 L N -0.920 120.358 121.223 0.091 0.000 2.083 147 L HA -0.199 4.142 4.340 0.001 0.000 0.209 147 L C 2.781 179.666 176.870 0.024 0.000 1.083 147 L CA 0.902 55.781 54.840 0.065 0.000 0.752 147 L CB -0.461 41.652 42.059 0.090 0.000 0.899 147 L HN 0.356 nan 8.230 nan 0.000 0.433 148 Q N -0.251 119.561 119.800 0.019 0.000 2.187 148 Q HA -0.054 4.287 4.340 0.001 0.000 0.199 148 Q C 2.295 178.267 176.000 -0.047 0.000 0.957 148 Q CA 1.275 57.071 55.803 -0.011 0.000 0.857 148 Q CB -0.007 28.726 28.738 -0.009 0.000 0.929 148 Q HN 0.561 nan 8.270 nan 0.000 0.453 149 I N -0.148 120.387 120.570 -0.059 0.000 2.163 149 I HA -0.205 3.966 4.170 0.001 0.000 0.240 149 I C 2.132 178.139 176.117 -0.184 0.000 1.081 149 I CA 0.902 62.122 61.300 -0.132 0.000 1.353 149 I CB -0.087 37.819 38.000 -0.156 0.000 1.054 149 I HN -0.054 nan 8.210 nan 0.000 0.407 150 V N -0.479 119.345 119.914 -0.151 0.000 2.725 150 V HA -0.008 4.113 4.120 0.001 0.000 0.247 150 V C 0.835 176.872 176.094 -0.094 0.000 1.058 150 V CA 0.412 62.621 62.300 -0.151 0.000 1.080 150 V CB -0.665 31.099 31.823 -0.098 0.000 0.713 150 V HN 0.445 nan 8.190 nan 0.000 0.465 151 R N -0.456 120.010 120.500 -0.056 0.000 3.205 151 R HA -0.139 4.201 4.340 0.001 0.000 0.249 151 R C -2.328 173.956 176.300 -0.027 0.000 0.937 151 R CA 0.365 56.442 56.100 -0.037 0.000 0.641 151 R CB -1.788 28.480 30.300 -0.053 0.000 1.114 151 R HN 0.469 nan 8.270 nan 0.000 0.451 152 P HA 0.046 nan 4.420 nan 0.000 0.276 152 P C -0.158 177.149 177.300 0.012 0.000 1.244 152 P CA -0.278 62.828 63.100 0.010 0.000 0.801 152 P CB 0.785 32.506 31.700 0.036 0.000 1.006 153 D N 0.640 121.053 120.400 0.021 0.000 2.162 153 D HA 0.003 4.644 4.640 0.001 0.000 0.203 153 D C 0.598 176.900 176.300 0.003 0.000 0.967 153 D CA 1.262 55.270 54.000 0.015 0.000 0.840 153 D CB 0.482 41.296 40.800 0.025 0.000 0.972 153 D HN 0.400 nan 8.370 nan 0.000 0.482 154 R N -0.134 120.376 120.500 0.016 0.000 2.725 154 R HA 0.581 4.921 4.340 0.001 0.000 0.277 154 R C -1.266 174.971 176.300 -0.105 0.000 0.987 154 R CA -0.644 55.400 56.100 -0.094 0.000 0.901 154 R CB 3.239 33.452 30.300 -0.145 0.000 1.207 154 R HN -0.177 nan 8.270 nan 0.000 0.463 155 V N 3.288 123.037 119.914 -0.275 0.000 2.656 155 V HA 0.615 4.735 4.120 0.001 0.000 0.307 155 V C -1.608 174.183 176.094 -0.504 0.000 1.051 155 V CA -0.670 61.506 62.300 -0.206 0.000 0.893 155 V CB 1.589 33.380 31.823 -0.053 0.000 0.999 155 V HN 0.569 nan 8.190 nan 0.000 0.426 156 F N 6.513 126.271 119.950 -0.320 0.000 2.458 156 F HA 0.737 5.264 4.527 0.001 0.000 0.336 156 F C -0.347 175.147 175.800 -0.509 0.000 1.114 156 F CA -0.649 57.200 58.000 -0.252 0.000 0.987 156 F CB 1.605 40.533 39.000 -0.121 0.000 1.130 156 F HN 0.328 nan 8.300 nan 0.000 0.458 157 F N 0.371 120.422 119.950 0.167 0.000 2.576 157 F HA 0.656 5.184 4.527 0.001 0.000 0.313 157 F C 0.547 176.426 175.800 0.131 0.000 1.078 157 F CA -1.249 56.833 58.000 0.135 0.000 0.921 157 F CB 1.952 40.994 39.000 0.071 0.000 1.232 157 F HN 0.567 nan 8.300 nan 0.000 0.459 158 G N 0.770 109.760 108.800 0.316 0.000 2.444 158 G HA2 0.258 4.218 3.960 0.001 0.000 0.268 158 G HA3 0.258 4.218 3.960 0.001 0.000 0.268 158 G C 0.264 175.293 174.900 0.215 0.000 1.203 158 G CA -0.356 44.876 45.100 0.221 0.000 0.835 158 G HN 0.851 nan 8.290 nan 0.000 0.543 159 E N 0.615 120.933 120.200 0.196 0.000 2.418 159 E HA -0.103 4.248 4.350 0.001 0.000 0.197 159 E C 2.115 178.856 176.600 0.235 0.000 1.026 159 E CA 0.371 56.913 56.400 0.237 0.000 0.862 159 E CB 0.196 30.036 29.700 0.233 0.000 0.799 159 E HN 0.686 nan 8.360 nan 0.000 0.518 160 K N 1.349 121.854 120.400 0.175 0.000 2.044 160 K HA -0.158 4.162 4.320 0.001 0.000 0.210 160 K C 0.300 177.012 176.600 0.185 0.000 1.049 160 K CA 1.320 57.697 56.287 0.151 0.000 0.927 160 K CB 0.131 32.702 32.500 0.118 0.000 0.713 160 K HN -0.037 nan 8.250 nan 0.000 0.443 161 D N 0.689 121.209 120.400 0.199 0.000 2.639 161 D HA -0.017 4.624 4.640 0.001 0.000 0.233 161 D C 0.120 176.535 176.300 0.192 0.000 1.161 161 D CA -0.105 54.022 54.000 0.211 0.000 1.003 161 D CB 0.376 41.305 40.800 0.216 0.000 1.034 161 D HN 0.258 nan 8.370 nan 0.000 0.514 162 Y N 1.860 122.212 120.300 0.087 0.000 2.181 162 Y HA -0.274 4.277 4.550 0.001 0.000 0.288 162 Y C 2.468 178.364 175.900 -0.007 0.000 1.146 162 Y CA 1.878 60.003 58.100 0.042 0.000 1.164 162 Y CB 0.251 38.736 38.460 0.042 0.000 0.982 162 Y HN 0.223 nan 8.280 nan 0.000 0.515 163 Q N -0.060 119.777 119.800 0.063 0.000 2.084 163 Q HA -0.301 4.039 4.340 0.001 0.000 0.202 163 Q C 2.397 178.204 176.000 -0.322 0.000 0.978 163 Q CA 1.877 57.600 55.803 -0.134 0.000 0.844 163 Q CB -0.257 28.458 28.738 -0.037 0.000 0.898 163 Q HN 0.713 nan 8.270 nan 0.000 0.426 164 Q N 0.067 119.799 119.800 -0.113 0.000 2.061 164 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 164 Q C 2.136 177.958 176.000 -0.296 0.000 0.984 164 Q CA 1.594 57.338 55.803 -0.099 0.000 0.846 164 Q CB -0.234 28.602 28.738 0.163 0.000 0.902 164 Q HN 0.462 nan 8.270 nan 0.000 0.421 165 L N 0.217 121.264 121.223 -0.293 0.000 2.046 165 L HA -0.139 4.201 4.340 0.001 0.000 0.208 165 L C 2.168 178.792 176.870 -0.411 0.000 1.077 165 L CA 1.545 56.163 54.840 -0.369 0.000 0.747 165 L CB -0.640 41.263 42.059 -0.261 0.000 0.896 165 L HN 0.156 nan 8.230 nan 0.000 0.432 166 V N -0.283 119.342 119.914 -0.481 0.000 2.343 166 V HA -0.304 3.816 4.120 0.001 0.000 0.247 166 V C 2.608 178.497 176.094 -0.342 0.000 1.051 166 V CA 2.080 64.131 62.300 -0.415 0.000 1.036 166 V CB -0.594 30.972 31.823 -0.428 0.000 0.654 166 V HN 0.460 nan 8.190 nan 0.000 0.451 167 L N -0.810 120.182 121.223 -0.385 0.000 2.083 167 L HA -0.160 4.181 4.340 0.001 0.000 0.209 167 L C 2.310 178.993 176.870 -0.311 0.000 1.083 167 L CA 1.557 56.181 54.840 -0.360 0.000 0.752 167 L CB -0.415 41.363 42.059 -0.468 0.000 0.899 167 L HN 0.270 nan 8.230 nan 0.000 0.433 168 I N -0.739 119.621 120.570 -0.349 0.000 2.315 168 I HA -0.262 3.908 4.170 0.001 0.000 0.248 168 I C 2.661 178.632 176.117 -0.243 0.000 1.117 168 I CA 1.092 62.191 61.300 -0.335 0.000 1.404 168 I CB -0.261 37.385 38.000 -0.590 0.000 1.071 168 I HN 0.179 nan 8.210 nan 0.000 0.419 169 R N 0.365 120.723 120.500 -0.236 0.000 2.096 169 R HA -0.171 4.170 4.340 0.001 0.000 0.235 169 R C 2.279 178.479 176.300 -0.167 0.000 1.127 169 R CA 1.215 57.214 56.100 -0.168 0.000 0.968 169 R CB -0.250 29.953 30.300 -0.161 0.000 0.861 169 R HN 0.513 nan 8.270 nan 0.000 0.440 170 Q N 0.412 120.090 119.800 -0.204 0.000 2.079 170 Q HA -0.161 4.179 4.340 0.001 0.000 0.200 170 Q C 2.222 178.066 176.000 -0.260 0.000 0.974 170 Q CA 1.126 56.804 55.803 -0.209 0.000 0.840 170 Q CB -0.181 28.425 28.738 -0.221 0.000 0.898 170 Q HN 0.208 nan 8.270 nan 0.000 0.430 171 L N 0.356 121.407 121.223 -0.287 0.000 2.012 171 L HA -0.182 4.159 4.340 0.001 0.000 0.210 171 L C 2.151 178.866 176.870 -0.258 0.000 1.073 171 L CA 1.491 56.108 54.840 -0.372 0.000 0.748 171 L CB -0.459 41.455 42.059 -0.243 0.000 0.891 171 L HN -0.031 nan 8.230 nan 0.000 0.431 172 V N 0.070 119.902 119.914 -0.136 0.000 2.343 172 V HA -0.277 3.843 4.120 0.001 0.000 0.247 172 V C 2.786 178.854 176.094 -0.043 0.000 1.051 172 V CA 1.690 63.960 62.300 -0.051 0.000 1.036 172 V CB -1.242 30.561 31.823 -0.033 0.000 0.654 172 V HN 0.642 nan 8.190 nan 0.000 0.451 173 A N -0.052 122.721 122.820 -0.079 0.000 1.873 173 A HA -0.223 4.097 4.320 0.001 0.000 0.215 173 A C 1.970 179.529 177.584 -0.042 0.000 1.186 173 A CA 1.947 53.950 52.037 -0.056 0.000 0.616 173 A CB -0.638 18.320 19.000 -0.071 0.000 0.823 173 A HN 0.535 nan 8.150 nan 0.000 0.442 174 D N -0.809 119.523 120.400 -0.113 0.000 2.178 174 D HA -0.063 4.577 4.640 0.001 0.000 0.202 174 D C 1.139 177.517 176.300 0.130 0.000 0.974 174 D CA 0.954 54.897 54.000 -0.094 0.000 0.841 174 D CB -0.317 40.311 40.800 -0.285 0.000 0.953 174 D HN 0.637 nan 8.370 nan 0.000 0.478 175 F N -0.224 119.715 119.950 -0.018 0.000 2.641 175 F HA 0.111 4.638 4.527 0.001 0.000 0.302 175 F C 0.017 175.810 175.800 -0.012 0.000 1.098 175 F CA -0.685 57.308 58.000 -0.012 0.000 1.318 175 F CB -0.192 38.803 39.000 -0.008 0.000 1.035 175 F HN -0.195 nan 8.300 nan 0.000 0.551 176 N N 1.220 120.012 118.700 0.153 0.000 2.721 176 N HA -0.207 4.533 4.740 0.001 0.000 0.249 176 N C -0.678 174.875 175.510 0.071 0.000 1.072 176 N CA 0.229 53.327 53.050 0.080 0.000 0.710 176 N CB -1.681 36.843 38.487 0.062 0.000 0.993 176 N HN 0.271 nan 8.380 nan 0.000 0.547 177 L N -0.066 121.207 121.223 0.083 0.000 2.416 177 L HA 0.127 4.468 4.340 0.001 0.000 0.272 177 L C 0.889 177.779 176.870 0.033 0.000 1.161 177 L CA 0.010 54.889 54.840 0.065 0.000 0.845 177 L CB 0.380 42.487 42.059 0.080 0.000 1.119 177 L HN 0.123 nan 8.230 nan 0.000 0.464 178 D N 3.525 123.939 120.400 0.024 0.000 2.631 178 D HA 0.318 4.959 4.640 0.001 0.000 0.227 178 D C -0.917 175.387 176.300 0.007 0.000 1.146 178 D CA 0.098 54.105 54.000 0.011 0.000 1.009 178 D CB 0.432 41.236 40.800 0.006 0.000 1.057 178 D HN 0.175 nan 8.370 nan 0.000 0.509 179 V N 1.149 121.067 119.914 0.006 0.000 3.048 179 V HA 0.752 4.873 4.120 0.001 0.000 0.303 179 V C -1.297 174.786 176.094 -0.017 0.000 1.214 179 V CA -0.764 61.535 62.300 -0.002 0.000 0.984 179 V CB 1.955 33.787 31.823 0.014 0.000 1.054 179 V HN 0.372 nan 8.190 nan 0.000 0.430 180 A N 5.324 128.118 122.820 -0.042 0.000 2.289 180 A HA 0.740 5.061 4.320 0.001 0.000 0.298 180 A C -0.540 176.978 177.584 -0.111 0.000 1.208 180 A CA -0.371 51.626 52.037 -0.068 0.000 0.845 180 A CB 0.986 19.940 19.000 -0.077 0.000 1.125 180 A HN 1.119 nan 8.150 nan 0.000 0.517 181 V N 3.847 123.715 119.914 -0.078 0.000 2.432 181 V HA 0.304 4.425 4.120 0.001 0.000 0.275 181 V C -0.091 175.932 176.094 -0.118 0.000 1.043 181 V CA -0.279 61.987 62.300 -0.057 0.000 0.925 181 V CB 1.236 33.066 31.823 0.012 0.000 0.985 181 V HN 0.588 nan 8.190 nan 0.000 0.466 182 V N 4.425 124.196 119.914 -0.239 0.000 2.357 182 V HA 0.632 4.752 4.120 0.001 0.000 0.284 182 V C 0.725 176.805 176.094 -0.023 0.000 1.018 182 V CA -0.420 61.746 62.300 -0.223 0.000 0.841 182 V CB 1.586 33.072 31.823 -0.562 0.000 0.991 182 V HN 0.935 nan 8.190 nan 0.000 0.437 183 G N 3.634 112.468 108.800 0.057 0.000 2.338 183 G HA2 0.559 4.519 3.960 0.001 0.000 0.298 183 G HA3 0.559 4.519 3.960 0.001 0.000 0.298 183 G C -0.794 174.195 174.900 0.149 0.000 1.140 183 G CA -0.320 44.857 45.100 0.128 0.000 0.860 183 G HN 0.536 nan 8.290 nan 0.000 0.470 184 V N 4.520 124.544 119.914 0.182 0.000 2.459 184 V HA 0.311 4.431 4.120 0.001 0.000 0.295 184 V C -1.978 174.200 176.094 0.140 0.000 1.029 184 V CA -1.641 60.760 62.300 0.168 0.000 0.874 184 V CB 2.152 34.090 31.823 0.190 0.000 0.985 184 V HN 0.586 nan 8.190 nan 0.000 0.438 185 P HA 0.058 nan 4.420 nan 0.000 0.266 185 P C 0.056 177.409 177.300 0.089 0.000 1.193 185 P CA 0.170 63.327 63.100 0.095 0.000 0.770 185 P CB 0.185 31.929 31.700 0.074 0.000 0.836 186 T N 2.248 116.851 114.554 0.082 0.000 2.908 186 T HA 0.098 4.449 4.350 0.001 0.000 0.301 186 T C 0.319 175.048 174.700 0.049 0.000 1.019 186 T CA 0.002 62.143 62.100 0.068 0.000 1.152 186 T CB -0.086 68.817 68.868 0.058 0.000 0.966 186 T HN 0.041 nan 8.240 nan 0.000 0.540 187 V N 5.873 125.813 119.914 0.044 0.000 2.465 187 V HA 0.409 4.529 4.120 0.001 0.000 0.279 187 V C 0.551 176.647 176.094 0.003 0.000 1.045 187 V CA -0.498 61.821 62.300 0.031 0.000 0.938 187 V CB 1.081 32.932 31.823 0.047 0.000 0.986 187 V HN 0.741 nan 8.190 nan 0.000 0.467 188 R N 2.646 123.146 120.500 0.001 0.000 2.778 188 R HA 0.529 4.869 4.340 0.001 0.000 0.277 188 R C -0.593 175.696 176.300 -0.018 0.000 0.977 188 R CA -0.970 55.122 56.100 -0.014 0.000 0.950 188 R CB 1.775 32.072 30.300 -0.005 0.000 1.165 188 R HN 0.590 nan 8.270 nan 0.000 0.474 189 E N 0.675 120.858 120.200 -0.029 0.000 2.391 189 E HA 0.044 4.395 4.350 0.001 0.000 0.255 189 E C 0.921 177.512 176.600 -0.015 0.000 1.187 189 E CA 0.135 56.520 56.400 -0.025 0.000 0.941 189 E CB 0.701 30.381 29.700 -0.035 0.000 1.010 189 E HN 0.760 nan 8.360 nan 0.000 0.458 190 A N 1.610 124.423 122.820 -0.012 0.000 2.032 190 A HA -0.224 4.096 4.320 0.001 0.000 0.221 190 A C 1.291 178.870 177.584 -0.009 0.000 1.165 190 A CA 2.198 54.230 52.037 -0.008 0.000 0.645 190 A CB -0.447 18.549 19.000 -0.007 0.000 0.807 190 A HN 0.583 nan 8.150 nan 0.000 0.453 191 D N -2.936 117.456 120.400 -0.012 0.000 2.339 191 D HA 0.302 4.942 4.640 0.001 0.000 0.217 191 D C 1.156 177.449 176.300 -0.011 0.000 1.050 191 D CA 1.046 55.039 54.000 -0.012 0.000 0.856 191 D CB -0.300 40.492 40.800 -0.014 0.000 0.922 191 D HN 0.777 nan 8.370 nan 0.000 0.518 192 G N 0.101 108.894 108.800 -0.011 0.000 2.238 192 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 192 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 192 G C -0.008 174.884 174.900 -0.014 0.000 0.996 192 G CA -0.078 45.017 45.100 -0.008 0.000 0.632 192 G HN 0.426 nan 8.290 nan 0.000 0.503 193 L N 2.488 123.698 121.223 -0.021 0.000 2.584 193 L HA 0.613 4.953 4.340 0.001 0.000 0.272 193 L C 1.063 177.910 176.870 -0.039 0.000 1.195 193 L CA 0.391 55.212 54.840 -0.030 0.000 0.920 193 L CB 0.165 42.201 42.059 -0.037 0.000 1.173 193 L HN 1.012 nan 8.230 nan 0.000 0.489 194 A N 6.958 129.757 122.820 -0.035 0.000 2.520 194 A HA 0.243 4.564 4.320 0.001 0.000 0.245 194 A C 0.447 177.975 177.584 -0.093 0.000 1.072 194 A CA -0.297 51.715 52.037 -0.041 0.000 0.761 194 A CB -0.213 18.777 19.000 -0.016 0.000 1.004 194 A HN 0.840 nan 8.150 nan 0.000 0.499 195 M N 2.288 121.802 119.600 -0.142 0.000 2.245 195 M HA 0.287 4.767 4.480 0.001 0.000 0.344 195 M C 0.531 176.568 176.300 -0.439 0.000 1.170 195 M CA 0.746 55.846 55.300 -0.334 0.000 1.135 195 M CB 0.690 33.046 32.600 -0.407 0.000 1.574 195 M HN 0.800 nan 8.290 nan 0.000 0.452 196 S N 0.308 115.706 115.700 -0.503 0.000 2.537 196 S HA 0.280 4.751 4.470 0.001 0.000 0.271 196 S C 0.523 175.071 174.600 -0.086 0.000 1.148 196 S CA -0.407 57.678 58.200 -0.193 0.000 0.868 196 S CB 1.417 64.593 63.200 -0.039 0.000 1.115 196 S HN 0.784 nan 8.310 nan 0.000 0.461 197 S N 3.018 118.840 115.700 0.204 0.000 2.555 197 S HA 0.059 4.529 4.470 0.001 0.000 0.230 197 S C 1.356 175.916 174.600 -0.067 0.000 0.978 197 S CA 0.158 58.441 58.200 0.138 0.000 0.934 197 S CB -0.245 63.047 63.200 0.152 0.000 0.766 197 S HN 0.644 nan 8.310 nan 0.000 0.533 198 R N 1.189 121.685 120.500 -0.007 0.000 2.276 198 R HA 0.226 4.567 4.340 0.001 0.000 0.196 198 R C 0.952 177.225 176.300 -0.046 0.000 0.961 198 R CA 0.269 56.391 56.100 0.036 0.000 1.024 198 R CB -0.519 29.863 30.300 0.138 0.000 0.940 198 R HN 0.433 nan 8.270 nan 0.000 0.480 199 N N 1.603 120.247 118.700 -0.093 0.000 2.443 199 N HA -0.170 4.571 4.740 0.001 0.000 0.184 199 N C 1.637 177.058 175.510 -0.149 0.000 1.037 199 N CA 0.882 53.875 53.050 -0.095 0.000 0.896 199 N CB -0.239 38.184 38.487 -0.106 0.000 0.959 199 N HN 0.411 nan 8.380 nan 0.000 0.442 200 R N -0.363 119.957 120.500 -0.299 0.000 2.285 200 R HA -0.071 4.269 4.340 0.001 0.000 0.213 200 R C 0.653 176.738 176.300 -0.358 0.000 1.068 200 R CA 0.965 56.842 56.100 -0.372 0.000 1.004 200 R CB -0.576 29.417 30.300 -0.511 0.000 0.873 200 R HN 0.341 nan 8.270 nan 0.000 0.467 201 Y N 1.037 121.321 120.300 -0.028 0.000 2.461 201 Y HA 0.300 4.850 4.550 0.001 0.000 0.277 201 Y C 0.307 176.194 175.900 -0.021 0.000 1.182 201 Y CA -0.726 57.359 58.100 -0.024 0.000 1.276 201 Y CB 0.480 38.925 38.460 -0.025 0.000 1.087 201 Y HN -0.099 nan 8.280 nan 0.000 0.519 202 L N 2.256 123.521 121.223 0.070 0.000 2.265 202 L HA 0.209 4.550 4.340 0.001 0.000 0.288 202 L C -0.117 176.767 176.870 0.023 0.000 1.058 202 L CA -0.917 53.947 54.840 0.040 0.000 0.809 202 L CB 0.498 42.562 42.059 0.009 0.000 1.179 202 L HN 0.213 nan 8.230 nan 0.000 0.429 203 D N 3.526 123.941 120.400 0.026 0.000 2.384 203 D HA 0.152 4.792 4.640 0.001 0.000 0.244 203 D C -1.956 174.347 176.300 0.004 0.000 1.251 203 D CA -1.836 52.173 54.000 0.015 0.000 0.961 203 D CB 0.269 41.079 40.800 0.017 0.000 1.116 203 D HN 0.121 nan 8.370 nan 0.000 0.484 204 P HA -0.202 nan 4.420 nan 0.000 0.216 204 P C 1.198 178.496 177.300 -0.004 0.000 1.154 204 P CA 2.762 65.860 63.100 -0.004 0.000 0.865 204 P CB -0.088 31.610 31.700 -0.003 0.000 0.789 205 A N -0.737 122.082 122.820 -0.001 0.000 1.898 205 A HA -0.248 4.072 4.320 0.001 0.000 0.216 205 A C 2.233 179.816 177.584 -0.003 0.000 1.181 205 A CA 1.608 53.644 52.037 -0.002 0.000 0.620 205 A CB -1.251 17.749 19.000 -0.001 0.000 0.819 205 A HN 0.196 nan 8.150 nan 0.000 0.442 206 Q N -1.194 118.605 119.800 -0.000 0.000 2.119 206 Q HA -0.177 4.163 4.340 0.001 0.000 0.201 206 Q C 2.319 178.317 176.000 -0.004 0.000 0.972 206 Q CA 1.549 57.352 55.803 0.000 0.000 0.847 206 Q CB -0.157 28.586 28.738 0.008 0.000 0.903 206 Q HN 0.562 nan 8.270 nan 0.000 0.433 207 R N 1.095 121.592 120.500 -0.006 0.000 2.081 207 R HA -0.123 4.217 4.340 0.001 0.000 0.235 207 R C 1.925 178.217 176.300 -0.013 0.000 1.131 207 R CA 1.729 57.822 56.100 -0.012 0.000 0.960 207 R CB -0.739 29.551 30.300 -0.016 0.000 0.856 207 R HN 0.241 nan 8.270 nan 0.000 0.436 208 A N 0.255 123.069 122.820 -0.010 0.000 1.877 208 A HA -0.032 4.289 4.320 0.001 0.000 0.216 208 A C 2.395 179.972 177.584 -0.011 0.000 1.186 208 A CA 1.861 53.892 52.037 -0.010 0.000 0.620 208 A CB -1.142 17.853 19.000 -0.008 0.000 0.822 208 A HN 0.500 nan 8.150 nan 0.000 0.443 209 A N -0.334 122.480 122.820 -0.010 0.000 1.969 209 A HA 0.239 4.560 4.320 0.001 0.000 0.218 209 A C 2.380 179.956 177.584 -0.013 0.000 1.169 209 A CA 1.708 53.739 52.037 -0.010 0.000 0.635 209 A CB -0.849 18.145 19.000 -0.009 0.000 0.810 209 A HN 1.093 nan 8.150 nan 0.000 0.445 210 A N -0.576 122.236 122.820 -0.014 0.000 2.125 210 A HA 0.003 4.323 4.320 0.001 0.000 0.219 210 A C 2.123 179.697 177.584 -0.018 0.000 1.156 210 A CA 1.425 53.452 52.037 -0.017 0.000 0.671 210 A CB -0.890 18.100 19.000 -0.017 0.000 0.794 210 A HN 0.760 nan 8.150 nan 0.000 0.459 211 V N -0.273 119.632 119.914 -0.016 0.000 2.720 211 V HA -0.183 3.937 4.120 0.001 0.000 0.256 211 V C 2.595 178.681 176.094 -0.013 0.000 1.082 211 V CA 1.898 64.189 62.300 -0.015 0.000 1.101 211 V CB -0.736 31.078 31.823 -0.013 0.000 0.693 211 V HN 0.615 nan 8.190 nan 0.000 0.479 212 A N -0.343 122.469 122.820 -0.014 0.000 1.978 212 A HA -0.159 4.162 4.320 0.001 0.000 0.220 212 A C 2.019 179.595 177.584 -0.013 0.000 1.170 212 A CA 2.021 54.051 52.037 -0.012 0.000 0.636 212 A CB -0.495 18.497 19.000 -0.013 0.000 0.810 212 A HN 0.530 nan 8.150 nan 0.000 0.448 213 L N 0.526 121.738 121.223 -0.018 0.000 1.994 213 L HA -0.178 4.162 4.340 0.001 0.000 0.208 213 L C 3.061 179.923 176.870 -0.012 0.000 1.071 213 L CA 2.435 57.263 54.840 -0.020 0.000 0.745 213 L CB -0.732 41.311 42.059 -0.027 0.000 0.892 213 L HN 0.564 nan 8.230 nan 0.000 0.431 214 S N -0.942 114.752 115.700 -0.009 0.000 2.387 214 S HA -0.080 4.391 4.470 0.001 0.000 0.226 214 S C 2.132 176.734 174.600 0.003 0.000 1.026 214 S CA 0.656 58.854 58.200 -0.003 0.000 0.972 214 S CB -0.706 62.492 63.200 -0.004 0.000 0.814 214 S HN 0.303 nan 8.310 nan 0.000 0.477 215 A N 2.167 124.987 122.820 -0.000 0.000 1.933 215 A HA 0.309 4.629 4.320 0.001 0.000 0.218 215 A C 2.525 180.114 177.584 0.008 0.000 1.175 215 A CA 1.691 53.729 52.037 0.002 0.000 0.628 215 A CB -1.443 17.554 19.000 -0.004 0.000 0.814 215 A HN 0.831 nan 8.150 nan 0.000 0.444 216 A N -0.188 122.635 122.820 0.004 0.000 1.877 216 A HA -0.025 4.295 4.320 0.001 0.000 0.216 216 A C 2.179 179.771 177.584 0.013 0.000 1.186 216 A CA 1.465 53.506 52.037 0.006 0.000 0.620 216 A CB -0.588 18.411 19.000 -0.001 0.000 0.822 216 A HN 0.465 nan 8.150 nan 0.000 0.443 217 L N -0.787 120.442 121.223 0.009 0.000 2.027 217 L HA -0.149 4.192 4.340 0.001 0.000 0.206 217 L C 2.739 179.625 176.870 0.027 0.000 1.074 217 L CA 1.841 56.687 54.840 0.009 0.000 0.745 217 L CB -0.955 41.104 42.059 -0.000 0.000 0.898 217 L HN 0.351 nan 8.230 nan 0.000 0.433 218 T N -0.186 114.396 114.554 0.046 0.000 2.904 218 T HA -0.067 4.284 4.350 0.001 0.000 0.267 218 T C 2.006 176.803 174.700 0.161 0.000 1.059 218 T CA 1.039 63.201 62.100 0.104 0.000 1.137 218 T CB -0.126 68.799 68.868 0.096 0.000 0.879 218 T HN 0.413 nan 8.240 nan 0.000 0.467 219 A N 1.643 124.515 122.820 0.086 0.000 1.902 219 A HA 0.147 4.467 4.320 0.001 0.000 0.217 219 A C 2.659 180.295 177.584 0.087 0.000 1.181 219 A CA 1.780 53.865 52.037 0.080 0.000 0.623 219 A CB -1.127 17.894 19.000 0.035 0.000 0.818 219 A HN 0.497 nan 8.150 nan 0.000 0.443 220 A N -0.101 122.749 122.820 0.051 0.000 1.902 220 A HA 0.137 4.458 4.320 0.001 0.000 0.217 220 A C 2.504 180.094 177.584 0.010 0.000 1.181 220 A CA 2.147 54.199 52.037 0.026 0.000 0.623 220 A CB -1.051 17.955 19.000 0.009 0.000 0.818 220 A HN 1.118 nan 8.150 nan 0.000 0.443 221 A N -1.031 121.787 122.820 -0.003 0.000 1.978 221 A HA -0.170 4.150 4.320 0.001 0.000 0.220 221 A C 1.929 179.396 177.584 -0.195 0.000 1.170 221 A CA 2.008 53.986 52.037 -0.099 0.000 0.636 221 A CB -0.754 18.169 19.000 -0.129 0.000 0.810 221 A HN 0.698 nan 8.150 nan 0.000 0.448 222 H N -1.160 117.905 119.070 -0.008 0.000 2.465 222 H HA 0.322 4.878 4.556 0.001 0.000 0.289 222 H C 2.313 177.638 175.328 -0.005 0.000 1.022 222 H CA 0.925 56.969 56.048 -0.006 0.000 1.340 222 H CB -0.023 29.735 29.762 -0.005 0.000 1.437 222 H HN 0.493 nan 8.280 nan 0.000 0.539 223 A N 0.917 123.788 122.820 0.085 0.000 2.067 223 A HA -0.010 4.311 4.320 0.001 0.000 0.219 223 A C 2.395 179.989 177.584 0.016 0.000 1.158 223 A CA 1.072 53.137 52.037 0.046 0.000 0.661 223 A CB -0.829 18.192 19.000 0.035 0.000 0.801 223 A HN 0.443 nan 8.150 nan 0.000 0.452 224 A N 0.176 122.993 122.820 -0.005 0.000 2.139 224 A HA -0.128 4.193 4.320 0.001 0.000 0.221 224 A C 2.287 179.861 177.584 -0.017 0.000 1.159 224 A CA 2.243 54.268 52.037 -0.019 0.000 0.662 224 A CB -1.375 17.601 19.000 -0.041 0.000 0.796 224 A HN 0.802 nan 8.150 nan 0.000 0.463 225 T N -2.723 111.825 114.554 -0.011 0.000 2.929 225 T HA 0.105 4.456 4.350 0.001 0.000 0.271 225 T C 1.492 176.192 174.700 -0.001 0.000 1.085 225 T CA 1.322 63.418 62.100 -0.007 0.000 1.125 225 T CB -0.333 68.537 68.868 0.003 0.000 0.874 225 T HN 0.629 nan 8.240 nan 0.000 0.494 226 A N 0.778 123.600 122.820 0.002 0.000 2.307 226 A HA 0.665 4.986 4.320 0.001 0.000 0.218 226 A C 1.256 178.841 177.584 0.000 0.000 1.228 226 A CA 0.229 52.268 52.037 0.003 0.000 0.857 226 A CB -0.778 18.226 19.000 0.007 0.000 0.897 226 A HN 1.356 nan 8.150 nan 0.000 0.495 227 G N -2.606 106.192 108.800 -0.003 0.000 2.541 227 G HA2 0.296 4.256 3.960 0.001 0.000 0.686 227 G HA3 0.296 4.256 3.960 0.001 0.000 0.686 227 G C 0.739 175.636 174.900 -0.005 0.000 1.286 227 G CA -0.247 44.850 45.100 -0.005 0.000 0.894 227 G HN 1.202 nan 8.290 nan 0.000 0.575 228 A N -0.742 122.074 122.820 -0.005 0.000 1.902 228 A HA 0.012 4.332 4.320 0.001 0.000 0.217 228 A C 2.301 179.884 177.584 -0.001 0.000 1.181 228 A CA 2.734 54.768 52.037 -0.005 0.000 0.623 228 A CB -0.474 18.523 19.000 -0.005 0.000 0.818 228 A HN 1.273 nan 8.150 nan 0.000 0.443 229 Q N -0.178 119.622 119.800 0.000 0.000 2.084 229 Q HA -0.019 4.321 4.340 0.001 0.000 0.202 229 Q C 2.067 178.070 176.000 0.004 0.000 0.978 229 Q CA 2.076 57.881 55.803 0.003 0.000 0.844 229 Q CB -0.584 28.156 28.738 0.003 0.000 0.898 229 Q HN 0.559 nan 8.270 nan 0.000 0.426 230 A N 0.185 123.007 122.820 0.004 0.000 1.902 230 A HA -0.068 4.253 4.320 0.001 0.000 0.217 230 A C 2.269 179.858 177.584 0.008 0.000 1.181 230 A CA 1.863 53.904 52.037 0.006 0.000 0.623 230 A CB -1.164 17.840 19.000 0.007 0.000 0.818 230 A HN 0.508 nan 8.150 nan 0.000 0.443 231 A N -0.302 122.521 122.820 0.005 0.000 1.877 231 A HA -0.037 4.283 4.320 0.001 0.000 0.216 231 A C 2.192 179.780 177.584 0.007 0.000 1.186 231 A CA 1.516 53.556 52.037 0.005 0.000 0.620 231 A CB -0.641 18.357 19.000 -0.004 0.000 0.822 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 L N -0.500 120.727 121.223 0.006 0.000 2.046 232 L HA -0.192 4.149 4.340 0.001 0.000 0.208 232 L C 2.034 178.911 176.870 0.010 0.000 1.077 232 L CA 1.476 56.321 54.840 0.009 0.000 0.747 232 L CB -0.570 41.495 42.059 0.010 0.000 0.896 232 L HN 0.306 nan 8.230 nan 0.000 0.432 233 D N -0.085 120.320 120.400 0.009 0.000 2.178 233 D HA -0.123 4.518 4.640 0.001 0.000 0.202 233 D C 2.198 178.503 176.300 0.009 0.000 0.974 233 D CA 1.311 55.316 54.000 0.008 0.000 0.841 233 D CB -0.021 40.783 40.800 0.007 0.000 0.953 233 D HN 0.313 nan 8.370 nan 0.000 0.478 234 A N 1.056 123.883 122.820 0.010 0.000 1.873 234 A HA -0.022 4.299 4.320 0.001 0.000 0.215 234 A C 2.317 179.908 177.584 0.011 0.000 1.186 234 A CA 2.108 54.152 52.037 0.012 0.000 0.616 234 A CB -0.757 18.254 19.000 0.018 0.000 0.823 234 A HN 0.225 nan 8.150 nan 0.000 0.442 235 A N -0.008 122.819 122.820 0.011 0.000 1.902 235 A HA -0.173 4.147 4.320 0.001 0.000 0.217 235 A C 2.233 179.821 177.584 0.006 0.000 1.181 235 A CA 1.469 53.511 52.037 0.009 0.000 0.623 235 A CB -0.502 18.504 19.000 0.009 0.000 0.818 235 A HN 0.539 nan 8.150 nan 0.000 0.443 236 R N -0.430 120.074 120.500 0.007 0.000 2.096 236 R HA -0.081 4.260 4.340 0.001 0.000 0.235 236 R C 2.401 178.703 176.300 0.003 0.000 1.127 236 R CA 1.198 57.302 56.100 0.006 0.000 0.968 236 R CB -0.570 29.735 30.300 0.008 0.000 0.861 236 R HN 0.517 nan 8.270 nan 0.000 0.440 237 A N 0.979 123.801 122.820 0.004 0.000 1.930 237 A HA -0.084 4.236 4.320 0.001 0.000 0.217 237 A C 2.422 180.006 177.584 0.000 0.000 1.175 237 A CA 1.223 53.261 52.037 0.002 0.000 0.627 237 A CB -0.401 18.601 19.000 0.003 0.000 0.815 237 A HN 0.095 nan 8.150 nan 0.000 0.443 238 V N 0.036 119.950 119.914 0.000 0.000 2.307 238 V HA -0.229 3.891 4.120 0.001 0.000 0.245 238 V C 2.556 178.647 176.094 -0.005 0.000 1.045 238 V CA 1.875 64.174 62.300 -0.002 0.000 1.024 238 V CB -0.779 31.044 31.823 -0.001 0.000 0.651 238 V HN 0.559 nan 8.190 nan 0.000 0.449 239 L N -0.172 121.048 121.223 -0.005 0.000 2.046 239 L HA -0.191 4.150 4.340 0.001 0.000 0.208 239 L C 2.296 179.161 176.870 -0.008 0.000 1.077 239 L CA 1.573 56.408 54.840 -0.009 0.000 0.747 239 L CB -0.730 41.322 42.059 -0.011 0.000 0.896 239 L HN 0.309 nan 8.230 nan 0.000 0.432 240 D N 0.048 120.446 120.400 -0.005 0.000 2.263 240 D HA -0.117 4.524 4.640 0.001 0.000 0.208 240 D C 2.023 178.321 176.300 -0.004 0.000 0.971 240 D CA 1.256 55.254 54.000 -0.004 0.000 0.867 240 D CB 0.079 40.878 40.800 -0.001 0.000 0.929 240 D HN 0.322 nan 8.370 nan 0.000 0.492 241 A N -0.018 122.800 122.820 -0.004 0.000 2.218 241 A HA 0.410 4.731 4.320 0.001 0.000 0.209 241 A C 1.187 178.767 177.584 -0.006 0.000 1.168 241 A CA 0.350 52.384 52.037 -0.005 0.000 0.804 241 A CB 0.022 19.020 19.000 -0.004 0.000 0.834 241 A HN 0.150 nan 8.150 nan 0.000 0.482 242 A N 1.937 124.753 122.820 -0.007 0.000 2.362 242 A HA 0.557 4.877 4.320 0.001 0.000 0.276 242 A C -2.351 175.228 177.584 -0.008 0.000 1.153 242 A CA -1.501 50.531 52.037 -0.008 0.000 0.813 242 A CB -0.074 18.920 19.000 -0.011 0.000 1.081 242 A HN 0.256 nan 8.150 nan 0.000 0.507 243 P HA 0.256 nan 4.420 nan 0.000 0.276 243 P C 0.671 177.967 177.300 -0.007 0.000 1.264 243 P CA 1.067 64.163 63.100 -0.006 0.000 0.769 243 P CB 0.779 32.476 31.700 -0.006 0.000 0.840 244 G N 2.214 111.009 108.800 -0.007 0.000 2.147 244 G HA2 -0.179 3.782 3.960 0.001 0.000 0.244 244 G HA3 -0.179 3.782 3.960 0.001 0.000 0.244 244 G C -0.166 174.728 174.900 -0.010 0.000 1.005 244 G CA -0.222 44.874 45.100 -0.008 0.000 0.713 244 G HN 0.523 nan 8.290 nan 0.000 0.515 245 V N 0.648 120.554 119.914 -0.012 0.000 2.328 245 V HA 0.734 4.855 4.120 0.001 0.000 0.278 245 V C 0.580 176.662 176.094 -0.020 0.000 1.021 245 V CA -0.146 62.144 62.300 -0.018 0.000 0.838 245 V CB 1.472 33.283 31.823 -0.019 0.000 0.999 245 V HN 1.114 nan 8.190 nan 0.000 0.447 246 A N 5.659 128.465 122.820 -0.023 0.000 2.273 246 A HA 0.677 4.998 4.320 0.001 0.000 0.320 246 A C -0.276 177.287 177.584 -0.036 0.000 1.358 246 A CA -0.439 51.584 52.037 -0.023 0.000 0.910 246 A CB 0.618 19.607 19.000 -0.018 0.000 1.159 246 A HN 0.626 nan 8.150 nan 0.000 0.526 247 V N 3.147 123.041 119.914 -0.034 0.000 2.529 247 V HA 0.003 4.123 4.120 0.001 0.000 0.292 247 V C 1.215 177.283 176.094 -0.044 0.000 1.028 247 V CA 0.477 62.746 62.300 -0.051 0.000 1.074 247 V CB 1.010 32.813 31.823 -0.032 0.000 0.958 247 V HN 1.036 nan 8.190 nan 0.000 0.481 248 D N 3.355 123.699 120.400 -0.093 0.000 2.214 248 D HA 0.025 4.665 4.640 0.001 0.000 0.217 248 D C 0.102 176.432 176.300 0.049 0.000 0.973 248 D CA 1.252 55.222 54.000 -0.049 0.000 0.880 248 D CB 0.368 41.094 40.800 -0.123 0.000 1.031 248 D HN 0.632 nan 8.370 nan 0.000 0.468 249 Y N -1.488 118.818 120.300 0.010 0.000 2.581 249 Y HA 0.609 5.159 4.550 0.001 0.000 0.337 249 Y C -1.820 174.086 175.900 0.010 0.000 1.108 249 Y CA -1.713 56.394 58.100 0.011 0.000 1.033 249 Y CB 0.942 39.412 38.460 0.016 0.000 1.318 249 Y HN -0.143 nan 8.280 nan 0.000 0.459 250 L N 2.426 123.808 121.223 0.266 0.000 2.504 250 L HA 0.613 4.954 4.340 0.001 0.000 0.265 250 L C -1.537 175.433 176.870 0.165 0.000 0.975 250 L CA -0.205 54.740 54.840 0.174 0.000 0.864 250 L CB 1.697 43.799 42.059 0.071 0.000 1.212 250 L HN 0.872 nan 8.230 nan 0.000 0.416 251 E N 3.761 124.066 120.200 0.175 0.000 2.293 251 E HA 0.494 4.844 4.350 0.001 0.000 0.270 251 E C -1.772 174.854 176.600 0.044 0.000 0.879 251 E CA -1.041 55.406 56.400 0.078 0.000 0.756 251 E CB 3.034 32.748 29.700 0.023 0.000 1.208 251 E HN 0.434 nan 8.360 nan 0.000 0.428 252 L N 3.187 124.420 121.223 0.016 0.000 2.298 252 L HA 0.451 4.792 4.340 0.001 0.000 0.284 252 L C -0.861 176.003 176.870 -0.009 0.000 1.013 252 L CA 0.014 54.853 54.840 -0.002 0.000 0.824 252 L CB 0.595 42.652 42.059 -0.004 0.000 1.221 252 L HN 0.466 nan 8.230 nan 0.000 0.418 253 R N 2.364 122.856 120.500 -0.013 0.000 2.912 253 R HA 0.391 4.732 4.340 0.001 0.000 0.262 253 R C -1.138 175.159 176.300 -0.005 0.000 1.057 253 R CA -1.128 54.967 56.100 -0.008 0.000 0.981 253 R CB 1.440 31.739 30.300 -0.002 0.000 1.201 253 R HN 0.689 nan 8.270 nan 0.000 0.484 254 D N 0.318 120.719 120.400 0.001 0.000 2.378 254 D HA -0.034 4.607 4.640 0.001 0.000 0.238 254 D C 1.357 177.677 176.300 0.034 0.000 1.180 254 D CA -0.184 53.821 54.000 0.007 0.000 0.895 254 D CB 0.729 41.530 40.800 0.003 0.000 1.192 254 D HN 0.457 nan 8.370 nan 0.000 0.438 255 I N 0.150 120.748 120.570 0.046 0.000 2.423 255 I HA 0.078 4.249 4.170 0.001 0.000 0.254 255 I C 1.902 178.121 176.117 0.170 0.000 1.151 255 I CA 1.409 62.780 61.300 0.119 0.000 1.421 255 I CB -0.724 37.339 38.000 0.104 0.000 1.079 255 I HN 0.398 nan 8.210 nan 0.000 0.431 256 G N 0.479 109.319 108.800 0.067 0.000 2.880 256 G HA2 0.219 4.180 3.960 0.001 0.000 0.209 256 G HA3 0.219 4.180 3.960 0.001 0.000 0.209 256 G C 1.099 175.996 174.900 -0.004 0.000 1.157 256 G CA 0.228 45.335 45.100 0.012 0.000 0.779 256 G HN 0.507 nan 8.290 nan 0.000 0.539 257 L N -1.536 119.707 121.223 0.034 0.000 4.625 257 L HA -0.205 4.135 4.340 0.001 0.000 0.428 257 L C 1.641 178.491 176.870 -0.034 0.000 1.129 257 L CA 0.154 54.999 54.840 0.010 0.000 0.978 257 L CB -1.967 40.097 42.059 0.009 0.000 2.043 257 L HN 0.352 nan 8.230 nan 0.000 0.847 258 G N 0.387 109.166 108.800 -0.035 0.000 2.509 258 G HA2 0.479 4.440 3.960 0.001 0.000 0.269 258 G HA3 0.479 4.440 3.960 0.001 0.000 0.269 258 G C -1.750 173.129 174.900 -0.035 0.000 1.416 258 G CA 0.035 45.108 45.100 -0.045 0.000 1.052 258 G HN 0.148 nan 8.290 nan 0.000 0.542 259 P HA 0.193 nan 4.420 nan 0.000 0.228 259 P C -0.742 176.545 177.300 -0.022 0.000 1.748 259 P CA 0.536 63.619 63.100 -0.027 0.000 0.909 259 P CB -0.124 31.559 31.700 -0.027 0.000 1.882 260 M N 2.056 121.644 119.600 -0.020 0.000 2.393 260 M HA 0.384 4.865 4.480 0.001 0.000 0.299 260 M C -2.594 173.699 176.300 -0.013 0.000 1.103 260 M CA -2.060 53.231 55.300 -0.015 0.000 0.910 260 M CB 3.041 35.633 32.600 -0.014 0.000 1.659 260 M HN -0.122 nan 8.290 nan 0.000 0.445 261 P HA 0.200 nan 4.420 nan 0.000 0.274 261 P C -0.693 176.602 177.300 -0.009 0.000 1.237 261 P CA -0.673 62.421 63.100 -0.010 0.000 0.793 261 P CB 0.902 32.596 31.700 -0.009 0.000 0.977 262 L N 2.638 123.856 121.223 -0.009 0.000 2.513 262 L HA 0.152 4.492 4.340 0.001 0.000 0.272 262 L C -0.162 176.703 176.870 -0.009 0.000 1.187 262 L CA 0.829 55.664 54.840 -0.009 0.000 0.895 262 L CB -0.786 41.267 42.059 -0.010 0.000 1.147 262 L HN 0.271 nan 8.230 nan 0.000 0.483 263 N N 4.686 123.381 118.700 -0.008 0.000 2.725 263 N HA 0.392 5.132 4.740 0.001 0.000 0.248 263 N C 0.482 175.986 175.510 -0.009 0.000 1.402 263 N CA 0.416 53.461 53.050 -0.008 0.000 0.766 263 N CB 1.414 39.897 38.487 -0.007 0.000 1.223 263 N HN 0.898 nan 8.380 nan 0.000 0.515 264 G N 0.758 109.551 108.800 -0.011 0.000 3.079 264 G HA2 -0.265 3.696 3.960 0.001 0.000 0.214 264 G HA3 -0.265 3.696 3.960 0.001 0.000 0.214 264 G C -0.131 174.759 174.900 -0.017 0.000 1.335 264 G CA -0.080 45.012 45.100 -0.013 0.000 0.822 264 G HN 0.431 nan 8.290 nan 0.000 0.545 265 S N 1.233 116.925 115.700 -0.014 0.000 2.456 265 S HA 0.735 5.205 4.470 0.001 0.000 0.316 265 S C 0.371 174.960 174.600 -0.018 0.000 1.089 265 S CA 0.228 58.418 58.200 -0.017 0.000 1.101 265 S CB 1.568 64.763 63.200 -0.008 0.000 0.995 265 S HN 1.512 nan 8.310 nan 0.000 0.468 266 G N 1.573 110.353 108.800 -0.032 0.000 2.866 266 G HA2 0.758 4.719 3.960 0.001 0.000 0.289 266 G HA3 0.758 4.719 3.960 0.001 0.000 0.289 266 G C -1.601 173.250 174.900 -0.081 0.000 1.396 266 G CA -0.807 44.269 45.100 -0.039 0.000 0.848 266 G HN 0.487 nan 8.290 nan 0.000 0.515 267 R N -0.945 119.492 120.500 -0.103 0.000 2.575 267 R HA 0.621 4.961 4.340 0.001 0.000 0.293 267 R C -1.636 174.588 176.300 -0.127 0.000 0.983 267 R CA -0.681 55.295 56.100 -0.207 0.000 0.887 267 R CB 1.598 31.646 30.300 -0.420 0.000 1.184 267 R HN 0.493 nan 8.270 nan 0.000 0.445 268 L N 5.376 126.532 121.223 -0.112 0.000 2.272 268 L HA 0.591 4.931 4.340 0.001 0.000 0.289 268 L C -1.693 175.161 176.870 -0.027 0.000 1.032 268 L CA -0.297 54.516 54.840 -0.045 0.000 0.810 268 L CB 1.092 43.132 42.059 -0.032 0.000 1.205 268 L HN 0.612 nan 8.230 nan 0.000 0.422 269 L N 5.886 127.138 121.223 0.047 0.000 2.346 269 L HA 0.796 5.137 4.340 0.001 0.000 0.274 269 L C -0.519 176.464 176.870 0.189 0.000 1.007 269 L CA -0.615 54.305 54.840 0.133 0.000 0.818 269 L CB 1.930 44.128 42.059 0.231 0.000 1.284 269 L HN 0.431 nan 8.230 nan 0.000 0.424 270 V N 1.523 121.487 119.914 0.083 0.000 2.925 270 V HA 0.963 5.084 4.120 0.001 0.000 0.311 270 V C -1.327 174.579 176.094 -0.314 0.000 1.104 270 V CA -0.262 61.984 62.300 -0.090 0.000 0.954 270 V CB 2.094 33.880 31.823 -0.062 0.000 1.022 270 V HN 0.892 nan 8.190 nan 0.000 0.427 271 A N 4.523 126.952 122.820 -0.651 0.000 2.398 271 A HA 1.040 5.361 4.320 0.001 0.000 0.301 271 A C -0.579 176.786 177.584 -0.365 0.000 1.041 271 A CA 0.056 51.746 52.037 -0.579 0.000 0.711 271 A CB 1.707 20.123 19.000 -0.973 0.000 1.240 271 A HN 2.166 nan 8.150 nan 0.000 0.420 272 A N 2.119 124.820 122.820 -0.199 0.000 2.587 272 A HA 0.862 5.182 4.320 0.001 0.000 0.293 272 A C -0.704 176.833 177.584 -0.079 0.000 1.087 272 A CA -0.735 51.227 52.037 -0.125 0.000 0.692 272 A CB 1.326 20.271 19.000 -0.092 0.000 1.291 272 A HN 0.799 nan 8.150 nan 0.000 0.407 273 R N 0.090 120.557 120.500 -0.056 0.000 2.393 273 R HA 0.615 4.956 4.340 0.001 0.000 0.310 273 R C -1.648 174.638 176.300 -0.024 0.000 0.968 273 R CA -0.543 55.537 56.100 -0.035 0.000 0.867 273 R CB 1.499 31.782 30.300 -0.029 0.000 1.124 273 R HN 0.473 nan 8.270 nan 0.000 0.450 274 L N 3.146 124.361 121.223 -0.014 0.000 2.337 274 L HA 0.359 4.699 4.340 0.001 0.000 0.269 274 L C 0.824 177.693 176.870 -0.001 0.000 1.018 274 L CA 0.336 55.172 54.840 -0.007 0.000 0.876 274 L CB 1.514 43.571 42.059 -0.003 0.000 1.236 274 L HN 0.986 nan 8.230 nan 0.000 0.436 275 G N 2.107 110.904 108.800 -0.005 0.000 2.536 275 G HA2 -0.397 3.564 3.960 0.001 0.000 0.280 275 G HA3 -0.397 3.564 3.960 0.001 0.000 0.280 275 G C 0.787 175.680 174.900 -0.011 0.000 1.152 275 G CA 0.511 45.608 45.100 -0.005 0.000 0.970 275 G HN 0.633 nan 8.290 nan 0.000 0.549 276 T N -1.856 112.688 114.554 -0.016 0.000 3.081 276 T HA 0.403 4.754 4.350 0.001 0.000 0.250 276 T C 1.008 175.692 174.700 -0.027 0.000 1.100 276 T CA 1.517 63.599 62.100 -0.030 0.000 1.038 276 T CB 0.050 68.886 68.868 -0.054 0.000 0.962 276 T HN 0.793 nan 8.240 nan 0.000 0.516 277 T N 3.034 117.587 114.554 -0.001 0.000 2.729 277 T HA 0.370 4.721 4.350 0.001 0.000 0.296 277 T C -0.176 174.531 174.700 0.011 0.000 0.928 277 T CA -0.495 61.620 62.100 0.026 0.000 1.045 277 T CB 1.017 69.930 68.868 0.076 0.000 0.902 277 T HN 0.279 nan 8.240 nan 0.000 0.500 278 R N 3.815 124.319 120.500 0.007 0.000 2.229 278 R HA 0.522 4.863 4.340 0.001 0.000 0.328 278 R C -0.852 175.444 176.300 -0.006 0.000 1.009 278 R CA -0.490 55.601 56.100 -0.015 0.000 0.864 278 R CB 0.332 30.616 30.300 -0.026 0.000 1.085 278 R HN 0.576 nan 8.270 nan 0.000 0.453 279 L N 5.768 126.975 121.223 -0.026 0.000 2.334 279 L HA 0.556 4.897 4.340 0.001 0.000 0.273 279 L C -0.595 176.248 176.870 -0.046 0.000 1.013 279 L CA -0.991 53.837 54.840 -0.020 0.000 0.816 279 L CB 1.678 43.724 42.059 -0.021 0.000 1.278 279 L HN 0.475 nan 8.230 nan 0.000 0.431 280 L N 1.379 122.592 121.223 -0.016 0.000 2.341 280 L HA 0.713 5.054 4.340 0.001 0.000 0.267 280 L C -1.137 175.738 176.870 0.008 0.000 1.009 280 L CA -0.621 54.211 54.840 -0.014 0.000 0.819 280 L CB 2.188 44.275 42.059 0.047 0.000 1.323 280 L HN 0.509 nan 8.230 nan 0.000 0.425 281 D N 0.490 120.896 120.400 0.010 0.000 2.622 281 D HA 0.467 5.108 4.640 0.001 0.000 0.255 281 D C -1.822 174.494 176.300 0.027 0.000 1.246 281 D CA -0.331 53.681 54.000 0.019 0.000 0.795 281 D CB 2.632 43.431 40.800 -0.002 0.000 1.369 281 D HN 0.727 nan 8.370 nan 0.000 0.425 282 N N 0.363 119.070 118.700 0.012 0.000 2.961 282 N HA 0.658 5.399 4.740 0.001 0.000 0.245 282 N C -1.736 173.735 175.510 -0.066 0.000 1.404 282 N CA -0.786 52.245 53.050 -0.031 0.000 0.880 282 N CB 1.702 40.160 38.487 -0.050 0.000 1.461 282 N HN 0.412 nan 8.380 nan 0.000 0.510 283 I N -0.472 120.030 120.570 -0.114 0.000 2.918 283 I HA 0.708 4.878 4.170 0.001 0.000 0.301 283 I C -1.040 174.989 176.117 -0.147 0.000 1.312 283 I CA -1.086 60.153 61.300 -0.102 0.000 1.007 283 I CB 2.076 40.046 38.000 -0.052 0.000 1.281 283 I HN 0.970 nan 8.210 nan 0.000 0.440 284 A N 6.847 129.593 122.820 -0.123 0.000 2.425 284 A HA 0.614 4.934 4.320 0.001 0.000 0.249 284 A C -0.729 176.798 177.584 -0.094 0.000 1.084 284 A CA 0.064 52.032 52.037 -0.115 0.000 0.781 284 A CB 0.158 19.115 19.000 -0.072 0.000 1.019 284 A HN 0.471 nan 8.150 nan 0.000 0.490 285 I N 1.469 121.987 120.570 -0.087 0.000 2.569 285 I HA 0.322 4.493 4.170 0.001 0.000 0.290 285 I C -0.476 175.604 176.117 -0.062 0.000 1.088 285 I CA -0.231 61.024 61.300 -0.076 0.000 1.047 285 I CB 1.931 39.892 38.000 -0.064 0.000 1.237 285 I HN 0.767 nan 8.210 nan 0.000 0.421 286 E N 5.673 125.835 120.200 -0.065 0.000 2.165 286 E HA 0.464 4.815 4.350 0.001 0.000 0.266 286 E C -0.745 175.829 176.600 -0.044 0.000 0.889 286 E CA -0.703 55.668 56.400 -0.049 0.000 0.756 286 E CB 2.414 32.084 29.700 -0.050 0.000 1.131 286 E HN 0.288 nan 8.360 nan 0.000 0.411 287 I N 2.355 122.906 120.570 -0.032 0.000 2.416 287 I HA 0.178 4.348 4.170 0.001 0.000 0.288 287 I C 1.454 177.558 176.117 -0.020 0.000 1.051 287 I CA 0.419 61.704 61.300 -0.025 0.000 1.375 287 I CB 0.271 38.260 38.000 -0.019 0.000 1.407 287 I HN 0.936 nan 8.210 nan 0.000 0.516 288 G N 4.451 113.240 108.800 -0.018 0.000 2.155 288 G HA2 -0.237 3.724 3.960 0.001 0.000 0.257 288 G HA3 -0.237 3.724 3.960 0.001 0.000 0.257 288 G C 0.447 175.338 174.900 -0.014 0.000 0.983 288 G CA 0.536 45.629 45.100 -0.013 0.000 0.676 288 G HN 0.601 nan 8.290 nan 0.000 0.528 289 T N 0.000 114.541 114.554 -0.022 0.000 3.816 289 T HA 0.000 4.351 4.350 0.001 0.000 0.228 289 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 289 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658