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 3cow_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 IAIEIG 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 0.000 176.084 176.117 -0.056 0.000 1.063 3 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 3 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 4 P HA 0.678 nan 4.420 nan 0.000 0.301 4 P C -0.569 176.756 177.300 0.042 0.000 1.309 4 P CA -0.651 62.452 63.100 0.006 0.000 0.782 4 P CB 0.676 32.401 31.700 0.042 0.000 1.282 5 A N 0.025 122.887 122.820 0.070 0.000 2.488 5 A HA 0.356 4.645 4.320 -0.051 0.000 0.249 5 A C -0.742 176.852 177.584 0.017 0.000 1.083 5 A CA -0.046 51.971 52.037 -0.032 0.000 0.768 5 A CB -0.916 18.018 19.000 -0.110 0.000 1.017 5 A HN 0.493 nan 8.150 nan 0.000 0.496 6 F N 4.441 124.255 119.950 -0.228 0.000 2.460 6 F HA 0.432 4.928 4.527 -0.050 0.000 0.341 6 F C -0.443 175.181 175.800 -0.294 0.000 1.130 6 F CA -0.627 57.282 58.000 -0.152 0.000 0.962 6 F CB 1.181 40.181 39.000 0.001 0.000 1.171 6 F HN 0.625 nan 8.300 nan 0.000 0.436 7 H N 6.697 125.402 119.070 -0.608 0.000 2.581 7 H HA 0.328 4.853 4.556 -0.051 0.000 0.308 7 H C -2.527 172.284 175.328 -0.861 0.000 1.040 7 H CA -2.068 53.653 56.048 -0.544 0.000 1.231 7 H CB 1.028 30.621 29.762 -0.281 0.000 1.396 7 H HN 0.379 nan 8.280 nan 0.000 0.467 8 P HA 0.076 nan 4.420 nan 0.000 0.272 8 P C 1.107 178.313 177.300 -0.157 0.000 1.230 8 P CA 0.350 63.238 63.100 -0.354 0.000 0.788 8 P CB 0.701 32.395 31.700 -0.011 0.000 0.949 9 G N -0.462 108.294 108.800 -0.072 0.000 2.196 9 G HA2 -0.254 3.675 3.960 -0.051 0.000 0.268 9 G HA3 -0.254 3.675 3.960 -0.051 0.000 0.268 9 G C -0.057 174.807 174.900 -0.060 0.000 0.975 9 G CA 0.187 45.262 45.100 -0.041 0.000 0.648 9 G HN 0.600 nan 8.290 nan 0.000 0.538 10 E N -1.187 118.951 120.200 -0.104 0.000 2.343 10 E HA 0.576 4.895 4.350 -0.051 0.000 0.270 10 E C -0.806 175.743 176.600 -0.085 0.000 0.895 10 E CA -1.227 55.118 56.400 -0.091 0.000 0.767 10 E CB 2.044 31.683 29.700 -0.101 0.000 1.248 10 E HN 0.137 nan 8.360 nan 0.000 0.440 11 L N 2.761 123.950 121.223 -0.056 0.000 2.313 11 L HA 0.204 4.514 4.340 -0.051 0.000 0.282 11 L C -0.806 176.016 176.870 -0.080 0.000 1.092 11 L CA 0.122 54.936 54.840 -0.043 0.000 0.831 11 L CB 0.077 42.118 42.059 -0.031 0.000 1.159 11 L HN 0.360 nan 8.230 nan 0.000 0.442 12 N N 4.807 123.446 118.700 -0.102 0.000 2.424 12 N HA 0.328 5.037 4.740 -0.051 0.000 0.271 12 N C -1.271 173.988 175.510 -0.418 0.000 0.985 12 N CA -0.452 52.441 53.050 -0.261 0.000 0.921 12 N CB 2.160 40.526 38.487 -0.203 0.000 1.149 12 N HN 0.339 nan 8.380 nan 0.000 0.492 13 V N 3.589 123.245 119.914 -0.431 0.000 2.370 13 V HA 0.366 4.455 4.120 -0.051 0.000 0.283 13 V C -0.965 174.913 176.094 -0.361 0.000 1.023 13 V CA -0.589 61.538 62.300 -0.288 0.000 0.857 13 V CB 0.037 31.796 31.823 -0.108 0.000 0.985 13 V HN 0.469 nan 8.190 nan 0.000 0.443 14 Y N 2.004 122.394 120.300 0.151 0.000 2.376 14 Y HA 0.455 4.973 4.550 -0.053 0.000 0.340 14 Y C 1.154 177.199 175.900 0.241 0.000 0.965 14 Y CA -0.711 57.489 58.100 0.167 0.000 1.078 14 Y CB 2.355 40.902 38.460 0.144 0.000 1.193 14 Y HN 0.529 nan 8.280 nan 0.000 0.452 15 S N 1.126 117.016 115.700 0.317 0.000 2.499 15 S HA 0.243 4.682 4.470 -0.051 0.000 0.225 15 S C 0.774 175.535 174.600 0.267 0.000 1.050 15 S CA 0.173 58.501 58.200 0.212 0.000 0.928 15 S CB 0.184 63.446 63.200 0.104 0.000 0.803 15 S HN 0.686 nan 8.310 nan 0.000 0.506 16 A N 2.674 125.641 122.820 0.244 0.000 2.409 16 A HA 0.462 4.751 4.320 -0.051 0.000 0.267 16 A C -1.623 176.076 177.584 0.191 0.000 1.127 16 A CA -1.336 50.803 52.037 0.169 0.000 0.795 16 A CB 0.117 19.170 19.000 0.088 0.000 1.061 16 A HN 0.093 nan 8.150 nan 0.000 0.502 17 P HA -0.169 nan 4.420 nan 0.000 0.216 17 P C 1.746 178.967 177.300 -0.132 0.000 1.153 17 P CA 2.005 65.132 63.100 0.045 0.000 0.858 17 P CB 0.161 31.900 31.700 0.066 0.000 0.789 18 G N -0.407 108.346 108.800 -0.077 0.000 2.442 18 G HA2 -0.259 3.671 3.960 -0.051 0.000 0.219 18 G HA3 -0.259 3.671 3.960 -0.051 0.000 0.219 18 G C 1.225 176.026 174.900 -0.164 0.000 1.141 18 G CA 0.969 46.004 45.100 -0.109 0.000 0.763 18 G HN 0.185 nan 8.290 nan 0.000 0.554 19 D N -0.142 120.163 120.400 -0.158 0.000 2.084 19 D HA -0.091 4.518 4.640 -0.051 0.000 0.196 19 D C 2.595 178.589 176.300 -0.509 0.000 0.985 19 D CA 0.857 54.696 54.000 -0.269 0.000 0.826 19 D CB -0.708 40.006 40.800 -0.143 0.000 0.978 19 D HN 0.117 nan 8.370 nan 0.000 0.456 20 V N 0.640 120.258 119.914 -0.492 0.000 2.515 20 V HA -0.166 3.923 4.120 -0.051 0.000 0.250 20 V C 2.133 177.954 176.094 -0.455 0.000 1.058 20 V CA 1.928 63.884 62.300 -0.573 0.000 1.064 20 V CB -0.430 31.005 31.823 -0.647 0.000 0.675 20 V HN 0.186 nan 8.190 nan 0.000 0.461 21 A N -0.402 122.187 122.820 -0.385 0.000 1.877 21 A HA -0.235 4.055 4.320 -0.051 0.000 0.216 21 A C 1.966 179.405 177.584 -0.241 0.000 1.186 21 A CA 2.051 53.921 52.037 -0.278 0.000 0.620 21 A CB -0.748 18.122 19.000 -0.217 0.000 0.822 21 A HN 0.584 nan 8.150 nan 0.000 0.443 22 D N -0.422 119.832 120.400 -0.244 0.000 2.117 22 D HA -0.090 4.519 4.640 -0.051 0.000 0.197 22 D C 2.056 178.217 176.300 -0.231 0.000 0.987 22 D CA 1.394 55.271 54.000 -0.205 0.000 0.829 22 D CB -0.323 40.368 40.800 -0.183 0.000 0.961 22 D HN 0.221 nan 8.370 nan 0.000 0.460 23 V N 0.273 119.993 119.914 -0.323 0.000 2.379 23 V HA -0.173 3.916 4.120 -0.051 0.000 0.245 23 V C 2.547 178.456 176.094 -0.309 0.000 1.044 23 V CA 1.570 63.668 62.300 -0.337 0.000 1.036 23 V CB -0.491 31.053 31.823 -0.465 0.000 0.664 23 V HN 0.174 nan 8.190 nan 0.000 0.453 24 S N -0.232 115.298 115.700 -0.284 0.000 2.353 24 S HA -0.291 4.148 4.470 -0.051 0.000 0.222 24 S C 2.259 176.751 174.600 -0.181 0.000 1.035 24 S CA 2.147 60.213 58.200 -0.224 0.000 1.025 24 S CB -0.352 62.730 63.200 -0.196 0.000 0.902 24 S HN 0.517 nan 8.310 nan 0.000 0.440 25 R N 0.378 120.779 120.500 -0.165 0.000 2.083 25 R HA -0.093 4.216 4.340 -0.051 0.000 0.237 25 R C 2.420 178.647 176.300 -0.120 0.000 1.137 25 R CA 1.489 57.514 56.100 -0.126 0.000 0.951 25 R CB -0.714 29.517 30.300 -0.116 0.000 0.851 25 R HN 0.480 nan 8.270 nan 0.000 0.434 26 A N 1.060 123.796 122.820 -0.140 0.000 1.902 26 A HA -0.140 4.149 4.320 -0.051 0.000 0.217 26 A C 2.237 179.744 177.584 -0.128 0.000 1.181 26 A CA 1.184 53.149 52.037 -0.121 0.000 0.623 26 A CB -0.554 18.372 19.000 -0.123 0.000 0.818 26 A HN 0.339 nan 8.150 nan 0.000 0.443 27 L N -1.243 119.868 121.223 -0.186 0.000 2.017 27 L HA -0.190 4.119 4.340 -0.051 0.000 0.208 27 L C 2.844 179.644 176.870 -0.117 0.000 1.073 27 L CA 1.850 56.576 54.840 -0.190 0.000 0.745 27 L CB -0.432 41.451 42.059 -0.292 0.000 0.894 27 L HN 0.435 nan 8.230 nan 0.000 0.432 28 R N 0.282 120.718 120.500 -0.107 0.000 2.120 28 R HA -0.142 4.167 4.340 -0.051 0.000 0.234 28 R C 2.201 178.468 176.300 -0.055 0.000 1.123 28 R CA 1.114 57.172 56.100 -0.071 0.000 0.975 28 R CB -0.102 30.157 30.300 -0.067 0.000 0.866 28 R HN 0.355 nan 8.270 nan 0.000 0.446 29 L N 0.152 121.339 121.223 -0.060 0.000 2.376 29 L HA -0.054 4.255 4.340 -0.051 0.000 0.219 29 L C 1.912 178.760 176.870 -0.035 0.000 1.133 29 L CA 1.380 56.193 54.840 -0.045 0.000 0.816 29 L CB -0.216 41.815 42.059 -0.047 0.000 0.933 29 L HN 0.361 nan 8.230 nan 0.000 0.449 30 T N -4.352 110.179 114.554 -0.038 0.000 3.122 30 T HA 0.288 4.607 4.350 -0.051 0.000 0.250 30 T C 1.344 176.034 174.700 -0.017 0.000 1.067 30 T CA 0.465 62.551 62.100 -0.024 0.000 0.966 30 T CB 0.715 69.571 68.868 -0.020 0.000 1.002 30 T HN 0.431 nan 8.240 nan 0.000 0.542 31 G N 1.733 110.520 108.800 -0.021 0.000 2.194 31 G HA2 -0.208 3.722 3.960 -0.051 0.000 0.236 31 G HA3 -0.208 3.722 3.960 -0.051 0.000 0.236 31 G C 0.212 175.106 174.900 -0.011 0.000 0.987 31 G CA -0.506 44.587 45.100 -0.012 0.000 0.635 31 G HN 0.598 nan 8.290 nan 0.000 0.520 32 R N 0.823 121.311 120.500 -0.020 0.000 2.491 32 R HA 0.371 4.680 4.340 -0.051 0.000 0.283 32 R C 0.522 176.811 176.300 -0.018 0.000 1.072 32 R CA -0.155 55.935 56.100 -0.017 0.000 1.048 32 R CB 0.448 30.727 30.300 -0.034 0.000 0.983 32 R HN 0.368 nan 8.270 nan 0.000 0.450 33 R N 1.301 121.801 120.500 0.001 0.000 2.297 33 R HA 0.273 4.582 4.340 -0.051 0.000 0.308 33 R C -0.368 175.942 176.300 0.016 0.000 1.029 33 R CA -0.549 55.558 56.100 0.011 0.000 0.929 33 R CB 1.313 31.631 30.300 0.030 0.000 1.046 33 R HN 0.243 nan 8.270 nan 0.000 0.461 34 V N 5.406 125.326 119.914 0.010 0.000 2.407 34 V HA 0.265 4.354 4.120 -0.051 0.000 0.278 34 V C 0.207 176.341 176.094 0.067 0.000 1.037 34 V CA -0.335 61.971 62.300 0.011 0.000 0.900 34 V CB 1.472 33.278 31.823 -0.028 0.000 0.983 34 V HN 0.633 nan 8.190 nan 0.000 0.459 35 M N 5.864 125.519 119.600 0.093 0.000 2.268 35 M HA 0.513 4.963 4.480 -0.051 0.000 0.344 35 M C -0.850 175.546 176.300 0.159 0.000 1.106 35 M CA -0.776 54.641 55.300 0.194 0.000 1.010 35 M CB 1.433 34.138 32.600 0.174 0.000 1.649 35 M HN 0.471 nan 8.290 nan 0.000 0.443 36 L N 4.030 125.391 121.223 0.230 0.000 2.322 36 L HA 0.638 4.947 4.340 -0.051 0.000 0.281 36 L C -1.124 175.858 176.870 0.187 0.000 1.014 36 L CA -0.404 54.534 54.840 0.163 0.000 0.815 36 L CB 1.611 43.746 42.059 0.127 0.000 1.247 36 L HN 0.470 nan 8.230 nan 0.000 0.421 37 V N 6.908 126.871 119.914 0.082 0.000 2.305 37 V HA 0.408 4.497 4.120 -0.051 0.000 0.275 37 V C -2.263 173.818 176.094 -0.023 0.000 1.020 37 V CA -1.385 60.924 62.300 0.015 0.000 0.811 37 V CB 1.147 32.951 31.823 -0.032 0.000 1.031 37 V HN 0.711 nan 8.190 nan 0.000 0.439 38 P HA 0.346 nan 4.420 nan 0.000 0.276 38 P C -0.088 177.193 177.300 -0.032 0.000 1.243 38 P CA 0.297 63.369 63.100 -0.046 0.000 0.768 38 P CB 0.838 32.494 31.700 -0.073 0.000 0.856 39 T N -0.261 114.307 114.554 0.024 0.000 2.841 39 T HA 0.536 4.855 4.350 -0.051 0.000 0.296 39 T C 0.237 174.957 174.700 0.034 0.000 1.166 39 T CA -0.836 61.273 62.100 0.015 0.000 1.007 39 T CB 1.105 69.909 68.868 -0.108 0.000 1.253 39 T HN 0.140 nan 8.240 nan 0.000 0.511 40 M N 1.543 121.164 119.600 0.036 0.000 2.673 40 M HA 0.369 4.818 4.480 -0.051 0.000 0.334 40 M C 1.190 177.547 176.300 0.095 0.000 1.211 40 M CA 0.041 55.361 55.300 0.033 0.000 0.962 40 M CB -0.197 32.361 32.600 -0.070 0.000 1.343 40 M HN 1.240 nan 8.290 nan 0.000 0.511 41 G N 1.439 110.216 108.800 -0.037 0.000 2.645 41 G HA2 -0.116 3.813 3.960 -0.051 0.000 0.239 41 G HA3 -0.116 3.813 3.960 -0.051 0.000 0.239 41 G C 0.225 175.074 174.900 -0.085 0.000 1.331 41 G CA -0.083 44.972 45.100 -0.074 0.000 0.890 41 G HN 1.164 nan 8.290 nan 0.000 0.572 42 A N -2.127 120.672 122.820 -0.035 0.000 2.667 42 A HA -0.036 4.253 4.320 -0.051 0.000 0.298 42 A C 0.663 178.218 177.584 -0.049 0.000 1.483 42 A CA 1.693 53.722 52.037 -0.012 0.000 0.738 42 A CB -2.003 17.006 19.000 0.015 0.000 1.067 42 A HN 1.813 nan 8.150 nan 0.000 0.451 43 L N 1.054 122.199 121.223 -0.129 0.000 2.380 43 L HA 0.590 4.899 4.340 -0.051 0.000 0.273 43 L C 0.885 177.811 176.870 0.094 0.000 1.138 43 L CA -0.027 54.708 54.840 -0.175 0.000 0.832 43 L CB 0.493 42.456 42.059 -0.160 0.000 1.124 43 L HN 0.837 nan 8.230 nan 0.000 0.454 44 H N -0.756 118.552 119.070 0.398 0.000 2.949 44 H HA 0.322 4.847 4.556 -0.052 0.000 0.310 44 H C 0.273 175.676 175.328 0.126 0.000 1.405 44 H CA -0.985 55.167 56.048 0.174 0.000 1.253 44 H CB 0.542 30.364 29.762 0.100 0.000 1.932 44 H HN 0.351 nan 8.280 nan 0.000 0.602 45 E N 0.097 120.483 120.200 0.309 0.000 2.209 45 E HA -0.052 4.267 4.350 -0.051 0.000 0.196 45 E C 2.138 178.843 176.600 0.174 0.000 0.993 45 E CA 1.810 58.315 56.400 0.176 0.000 0.819 45 E CB -0.774 28.989 29.700 0.106 0.000 0.745 45 E HN 0.803 nan 8.360 nan 0.000 0.477 46 G N -0.883 108.116 108.800 0.332 0.000 2.421 46 G HA2 -0.297 3.633 3.960 -0.051 0.000 0.216 46 G HA3 -0.297 3.633 3.960 -0.051 0.000 0.216 46 G C 1.135 176.015 174.900 -0.033 0.000 1.171 46 G CA 1.185 46.371 45.100 0.143 0.000 0.775 46 G HN 0.411 nan 8.290 nan 0.000 0.543 47 H N 0.115 119.137 119.070 -0.079 0.000 2.387 47 H HA 0.086 4.610 4.556 -0.053 0.000 0.299 47 H C 2.552 177.847 175.328 -0.054 0.000 1.090 47 H CA 1.041 57.020 56.048 -0.115 0.000 1.332 47 H CB -0.100 29.527 29.762 -0.225 0.000 1.386 47 H HN 0.227 nan 8.280 nan 0.000 0.516 48 L N 0.040 121.315 121.223 0.087 0.000 2.275 48 L HA -0.081 4.228 4.340 -0.051 0.000 0.215 48 L C 2.677 179.559 176.870 0.021 0.000 1.119 48 L CA 0.506 55.373 54.840 0.044 0.000 0.790 48 L CB -0.442 41.645 42.059 0.046 0.000 0.919 48 L HN 0.366 nan 8.230 nan 0.000 0.443 49 A N 0.313 123.153 122.820 0.035 0.000 1.902 49 A HA -0.184 4.105 4.320 -0.051 0.000 0.217 49 A C 2.129 179.718 177.584 0.009 0.000 1.181 49 A CA 1.479 53.533 52.037 0.029 0.000 0.623 49 A CB -0.450 18.580 19.000 0.050 0.000 0.818 49 A HN 0.268 nan 8.150 nan 0.000 0.443 50 L N -0.655 120.576 121.223 0.012 0.000 2.056 50 L HA -0.106 4.203 4.340 -0.051 0.000 0.207 50 L C 2.566 179.316 176.870 -0.201 0.000 1.078 50 L CA 1.261 56.087 54.840 -0.023 0.000 0.749 50 L CB -0.775 41.305 42.059 0.035 0.000 0.901 50 L HN 0.194 nan 8.230 nan 0.000 0.433 51 V N -0.423 119.413 119.914 -0.130 0.000 2.287 51 V HA -0.312 3.777 4.120 -0.051 0.000 0.248 51 V C 2.652 178.637 176.094 -0.181 0.000 1.053 51 V CA 1.789 63.993 62.300 -0.161 0.000 1.027 51 V CB -0.562 31.219 31.823 -0.071 0.000 0.646 51 V HN 0.411 nan 8.190 nan 0.000 0.447 52 R N 0.077 120.511 120.500 -0.110 0.000 2.096 52 R HA -0.095 4.214 4.340 -0.051 0.000 0.235 52 R C 2.397 178.631 176.300 -0.110 0.000 1.127 52 R CA 1.376 57.426 56.100 -0.083 0.000 0.968 52 R CB -0.574 29.707 30.300 -0.032 0.000 0.861 52 R HN 0.547 nan 8.270 nan 0.000 0.440 53 A N 1.318 124.050 122.820 -0.146 0.000 1.898 53 A HA -0.084 4.205 4.320 -0.051 0.000 0.216 53 A C 2.385 179.778 177.584 -0.319 0.000 1.181 53 A CA 1.562 53.530 52.037 -0.114 0.000 0.620 53 A CB -0.629 18.395 19.000 0.039 0.000 0.819 53 A HN 0.379 nan 8.150 nan 0.000 0.442 54 A N -0.368 121.949 122.820 -0.839 0.000 1.877 54 A HA -0.187 4.102 4.320 -0.051 0.000 0.216 54 A C 2.162 179.584 177.584 -0.270 0.000 1.186 54 A CA 1.936 53.441 52.037 -0.887 0.000 0.620 54 A CB -0.462 18.008 19.000 -0.883 0.000 0.822 54 A HN 0.482 nan 8.150 nan 0.000 0.443 55 K N -0.084 120.200 120.400 -0.194 0.000 2.147 55 K HA -0.154 4.135 4.320 -0.051 0.000 0.205 55 K C 2.075 178.656 176.600 -0.032 0.000 1.049 55 K CA 1.398 57.637 56.287 -0.081 0.000 0.936 55 K CB -0.129 32.334 32.500 -0.062 0.000 0.722 55 K HN 0.686 nan 8.250 nan 0.000 0.446 56 R N 0.212 120.697 120.500 -0.025 0.000 2.323 56 R HA 0.067 4.376 4.340 -0.051 0.000 0.198 56 R C 0.154 176.476 176.300 0.036 0.000 0.988 56 R CA 0.021 56.128 56.100 0.011 0.000 1.041 56 R CB -0.229 30.082 30.300 0.018 0.000 0.926 56 R HN -0.156 nan 8.270 nan 0.000 0.476 57 V N 4.086 124.030 119.914 0.050 0.000 2.485 57 V HA 0.115 4.204 4.120 -0.051 0.000 0.287 57 V C -2.012 174.114 176.094 0.053 0.000 1.022 57 V CA -1.548 60.800 62.300 0.079 0.000 1.067 57 V CB 0.771 32.675 31.823 0.136 0.000 0.967 57 V HN 0.161 nan 8.190 nan 0.000 0.479 58 P HA 0.226 nan 4.420 nan 0.000 0.268 58 P C 0.923 178.244 177.300 0.035 0.000 1.204 58 P CA 0.992 64.114 63.100 0.036 0.000 0.768 58 P CB 0.672 32.392 31.700 0.032 0.000 0.842 59 G N 1.926 110.746 108.800 0.032 0.000 2.155 59 G HA2 -0.252 3.678 3.960 -0.051 0.000 0.257 59 G HA3 -0.252 3.678 3.960 -0.051 0.000 0.257 59 G C 0.320 175.239 174.900 0.032 0.000 0.983 59 G CA 0.335 45.453 45.100 0.030 0.000 0.676 59 G HN 0.800 nan 8.290 nan 0.000 0.528 60 S N -1.207 114.515 115.700 0.036 0.000 2.576 60 S HA 0.612 5.051 4.470 -0.051 0.000 0.276 60 S C 0.244 174.866 174.600 0.036 0.000 1.339 60 S CA -0.005 58.218 58.200 0.038 0.000 1.039 60 S CB 2.495 65.719 63.200 0.040 0.000 0.902 60 S HN 1.597 nan 8.310 nan 0.000 0.516 61 V N 3.570 123.500 119.914 0.027 0.000 2.495 61 V HA 0.587 4.676 4.120 -0.051 0.000 0.298 61 V C -0.749 175.364 176.094 0.032 0.000 1.031 61 V CA -0.730 61.592 62.300 0.037 0.000 0.871 61 V CB 1.671 33.490 31.823 -0.007 0.000 0.988 61 V HN 0.897 nan 8.190 nan 0.000 0.432 62 V N 7.316 127.256 119.914 0.044 0.000 2.407 62 V HA 0.436 4.526 4.120 -0.051 0.000 0.278 62 V C -0.101 176.024 176.094 0.053 0.000 1.037 62 V CA -0.447 61.866 62.300 0.021 0.000 0.900 62 V CB 1.604 33.414 31.823 -0.021 0.000 0.983 62 V HN 0.669 nan 8.190 nan 0.000 0.459 63 V N 6.037 125.983 119.914 0.054 0.000 2.347 63 V HA 0.380 4.470 4.120 -0.051 0.000 0.280 63 V C -0.068 176.077 176.094 0.085 0.000 1.021 63 V CA -0.541 61.810 62.300 0.085 0.000 0.847 63 V CB 1.675 33.542 31.823 0.072 0.000 0.990 63 V HN 0.605 nan 8.190 nan 0.000 0.444 64 V N 4.880 124.849 119.914 0.091 0.000 2.347 64 V HA 0.396 4.485 4.120 -0.051 0.000 0.280 64 V C 0.489 176.657 176.094 0.123 0.000 1.021 64 V CA -0.369 61.974 62.300 0.072 0.000 0.847 64 V CB 1.817 33.657 31.823 0.027 0.000 0.990 64 V HN 0.994 nan 8.190 nan 0.000 0.444 65 S N 6.081 121.863 115.700 0.138 0.000 2.537 65 S HA 0.751 5.190 4.470 -0.051 0.000 0.275 65 S C -0.620 174.021 174.600 0.068 0.000 1.272 65 S CA -0.573 57.720 58.200 0.155 0.000 1.050 65 S CB 1.032 64.370 63.200 0.229 0.000 0.961 65 S HN 0.514 nan 8.310 nan 0.000 0.496 66 I N 3.422 124.011 120.570 0.032 0.000 2.439 66 I HA 0.534 4.673 4.170 -0.051 0.000 0.283 66 I C -1.307 174.867 176.117 0.095 0.000 1.023 66 I CA -0.476 60.845 61.300 0.035 0.000 1.100 66 I CB 1.371 39.376 38.000 0.008 0.000 1.238 66 I HN 0.733 nan 8.210 nan 0.000 0.445 67 F N 6.955 126.862 119.950 -0.073 0.000 2.749 67 F HA 0.388 4.883 4.527 -0.053 0.000 0.339 67 F C -1.389 174.398 175.800 -0.021 0.000 1.211 67 F CA -0.680 57.277 58.000 -0.071 0.000 1.099 67 F CB 1.243 40.177 39.000 -0.110 0.000 1.359 67 F HN -0.004 nan 8.300 nan 0.000 0.549 68 V N 5.404 124.990 119.914 -0.545 0.000 2.356 68 V HA 0.169 4.258 4.120 -0.051 0.000 0.258 68 V C 0.043 175.658 176.094 -0.800 0.000 1.065 68 V CA -0.499 61.495 62.300 -0.509 0.000 0.935 68 V CB 0.526 32.124 31.823 -0.375 0.000 1.061 68 V HN 0.656 nan 8.190 nan 0.000 0.484 69 N N 8.139 126.536 118.700 -0.504 0.000 2.402 69 N HA 0.243 4.952 4.740 -0.051 0.000 0.252 69 N C -1.491 174.009 175.510 -0.018 0.000 1.118 69 N CA -1.903 50.919 53.050 -0.380 0.000 0.945 69 N CB 1.578 40.099 38.487 0.056 0.000 1.147 69 N HN 0.206 nan 8.380 nan 0.000 0.495 70 P HA -0.136 nan 4.420 nan 0.000 0.220 70 P C 1.479 178.800 177.300 0.036 0.000 1.148 70 P CA 0.971 64.040 63.100 -0.053 0.000 0.803 70 P CB 0.114 31.727 31.700 -0.145 0.000 0.782 71 M N 0.179 119.741 119.600 -0.064 0.000 2.279 71 M HA -0.194 4.255 4.480 -0.051 0.000 0.264 71 M C 1.773 178.075 176.300 0.004 0.000 1.062 71 M CA 1.729 56.980 55.300 -0.083 0.000 1.099 71 M CB -0.326 32.208 32.600 -0.109 0.000 1.394 71 M HN -0.025 nan 8.290 nan 0.000 0.426 72 Q N -1.011 118.808 119.800 0.033 0.000 2.319 72 Q HA 0.115 4.424 4.340 -0.051 0.000 0.202 72 Q C -0.645 175.290 176.000 -0.108 0.000 0.896 72 Q CA -0.179 55.568 55.803 -0.093 0.000 0.942 72 Q CB -0.008 28.575 28.738 -0.259 0.000 1.083 72 Q HN 0.316 nan 8.270 nan 0.000 0.510 73 F N 1.249 121.190 119.950 -0.016 0.000 2.404 73 F HA 0.561 5.058 4.527 -0.050 0.000 0.339 73 F C 0.998 176.785 175.800 -0.022 0.000 1.105 73 F CA -0.652 57.338 58.000 -0.018 0.000 1.087 73 F CB 1.390 40.359 39.000 -0.052 0.000 1.143 73 F HN 0.002 nan 8.300 nan 0.000 0.491 74 G N 1.212 110.091 108.800 0.132 0.000 2.444 74 G HA2 0.505 4.434 3.960 -0.051 0.000 0.268 74 G HA3 0.505 4.434 3.960 -0.051 0.000 0.268 74 G C -0.473 174.478 174.900 0.086 0.000 1.203 74 G CA -0.615 44.530 45.100 0.076 0.000 0.835 74 G HN 0.928 nan 8.290 nan 0.000 0.543 75 A N -0.085 122.763 122.820 0.047 0.000 2.507 75 A HA 0.559 4.848 4.320 -0.051 0.000 0.235 75 A C 1.361 178.960 177.584 0.026 0.000 1.070 75 A CA 1.006 53.060 52.037 0.029 0.000 0.768 75 A CB 0.006 19.013 19.000 0.012 0.000 1.011 75 A HN 2.524 nan 8.150 nan 0.000 0.502 76 G N -0.500 108.309 108.800 0.015 0.000 2.189 76 G HA2 0.368 4.298 3.960 -0.051 0.000 0.113 76 G HA3 0.368 4.298 3.960 -0.051 0.000 0.113 76 G C 1.297 176.203 174.900 0.009 0.000 1.038 76 G CA 0.637 45.743 45.100 0.010 0.000 0.704 76 G HN 2.718 nan 8.290 nan 0.000 0.490 77 G N -0.592 108.209 108.800 0.001 0.000 2.234 77 G HA2 -0.314 3.615 3.960 -0.051 0.000 0.260 77 G HA3 -0.314 3.615 3.960 -0.051 0.000 0.260 77 G C 0.925 175.826 174.900 0.002 0.000 0.987 77 G CA 1.081 46.174 45.100 -0.012 0.000 0.625 77 G HN 0.622 nan 8.290 nan 0.000 0.532 78 D N -0.145 120.292 120.400 0.062 0.000 2.117 78 D HA -0.025 4.584 4.640 -0.051 0.000 0.197 78 D C 2.429 178.779 176.300 0.083 0.000 0.987 78 D CA 1.301 55.401 54.000 0.166 0.000 0.829 78 D CB -0.168 40.828 40.800 0.326 0.000 0.961 78 D HN 0.430 nan 8.370 nan 0.000 0.460 79 L N 1.016 122.153 121.223 -0.144 0.000 2.027 79 L HA -0.122 4.188 4.340 -0.051 0.000 0.206 79 L C 1.369 178.035 176.870 -0.340 0.000 1.074 79 L CA 1.864 56.314 54.840 -0.649 0.000 0.745 79 L CB -0.601 41.138 42.059 -0.533 0.000 0.898 79 L HN -0.128 nan 8.230 nan 0.000 0.433 80 D N -0.214 120.086 120.400 -0.168 0.000 2.218 80 D HA -0.096 4.513 4.640 -0.051 0.000 0.204 80 D C 2.015 178.286 176.300 -0.049 0.000 0.976 80 D CA 1.341 55.283 54.000 -0.098 0.000 0.853 80 D CB 0.047 40.806 40.800 -0.067 0.000 0.939 80 D HN 0.519 nan 8.370 nan 0.000 0.481 81 A N -0.286 122.518 122.820 -0.027 0.000 2.123 81 A HA -0.076 4.213 4.320 -0.051 0.000 0.214 81 A C 0.717 178.341 177.584 0.067 0.000 1.152 81 A CA -0.184 51.848 52.037 -0.008 0.000 0.728 81 A CB -0.468 18.499 19.000 -0.055 0.000 0.814 81 A HN 0.165 nan 8.150 nan 0.000 0.464 82 Y N 2.477 122.769 120.300 -0.013 0.000 2.717 82 Y HA 0.196 4.714 4.550 -0.052 0.000 0.330 82 Y C -1.935 174.015 175.900 0.082 0.000 1.217 82 Y CA -2.039 56.106 58.100 0.076 0.000 1.506 82 Y CB 0.418 38.878 38.460 -0.000 0.000 1.268 82 Y HN 0.186 nan 8.280 nan 0.000 0.561 83 P HA 0.147 nan 4.420 nan 0.000 0.271 83 P C -1.325 175.981 177.300 0.010 0.000 1.216 83 P CA 0.039 63.087 63.100 -0.087 0.000 0.771 83 P CB 0.661 32.260 31.700 -0.169 0.000 0.864 84 R N 1.443 121.966 120.500 0.039 0.000 2.435 84 R HA 0.442 4.751 4.340 -0.051 0.000 0.308 84 R C -0.060 176.253 176.300 0.022 0.000 0.975 84 R CA -0.404 55.727 56.100 0.051 0.000 0.867 84 R CB 1.218 31.549 30.300 0.051 0.000 1.171 84 R HN 0.442 nan 8.270 nan 0.000 0.470 85 T N -0.702 113.862 114.554 0.016 0.000 3.514 85 T HA 0.262 4.581 4.350 -0.051 0.000 0.259 85 T C -2.222 172.479 174.700 0.003 0.000 1.466 85 T CA -1.736 60.367 62.100 0.005 0.000 1.562 85 T CB 0.972 69.839 68.868 -0.001 0.000 0.924 85 T HN 0.170 nan 8.240 nan 0.000 0.678 86 P HA -0.037 nan 4.420 nan 0.000 0.217 86 P C 1.265 178.563 177.300 -0.002 0.000 1.150 86 P CA 0.899 64.001 63.100 0.002 0.000 0.832 86 P CB 0.214 31.917 31.700 0.006 0.000 0.787 87 D N -0.152 120.247 120.400 -0.001 0.000 2.084 87 D HA -0.160 4.449 4.640 -0.051 0.000 0.194 87 D C 1.445 177.742 176.300 -0.005 0.000 0.990 87 D CA 1.240 55.238 54.000 -0.003 0.000 0.826 87 D CB -0.655 40.144 40.800 -0.002 0.000 0.971 87 D HN 0.141 nan 8.370 nan 0.000 0.453 88 D N 0.988 121.386 120.400 -0.004 0.000 2.123 88 D HA -0.131 4.478 4.640 -0.051 0.000 0.196 88 D C 1.603 177.899 176.300 -0.007 0.000 0.992 88 D CA 0.872 54.870 54.000 -0.003 0.000 0.833 88 D CB -0.340 40.460 40.800 0.000 0.000 0.954 88 D HN 0.166 nan 8.370 nan 0.000 0.455 89 D N 0.333 120.726 120.400 -0.012 0.000 2.092 89 D HA -0.120 4.490 4.640 -0.051 0.000 0.193 89 D C 2.356 178.645 176.300 -0.019 0.000 0.994 89 D CA 0.532 54.518 54.000 -0.024 0.000 0.828 89 D CB -0.486 40.295 40.800 -0.032 0.000 0.963 89 D HN 0.233 nan 8.370 nan 0.000 0.450 90 L N 0.519 121.734 121.223 -0.014 0.000 2.131 90 L HA -0.118 4.191 4.340 -0.051 0.000 0.210 90 L C 2.493 179.356 176.870 -0.012 0.000 1.092 90 L CA 0.901 55.734 54.840 -0.012 0.000 0.759 90 L CB -0.396 41.656 42.059 -0.012 0.000 0.903 90 L HN -0.015 nan 8.230 nan 0.000 0.435 91 A N -0.307 122.507 122.820 -0.010 0.000 1.877 91 A HA -0.239 4.050 4.320 -0.051 0.000 0.216 91 A C 2.226 179.806 177.584 -0.007 0.000 1.186 91 A CA 1.449 53.480 52.037 -0.009 0.000 0.620 91 A CB -0.427 18.569 19.000 -0.006 0.000 0.822 91 A HN 0.458 nan 8.150 nan 0.000 0.443 92 Q N -0.428 119.369 119.800 -0.005 0.000 2.124 92 Q HA -0.100 4.209 4.340 -0.051 0.000 0.202 92 Q C 2.101 178.098 176.000 -0.004 0.000 0.977 92 Q CA 1.371 57.173 55.803 -0.002 0.000 0.850 92 Q CB -0.346 28.392 28.738 0.002 0.000 0.901 92 Q HN 0.688 nan 8.270 nan 0.000 0.429 93 L N 0.143 121.361 121.223 -0.008 0.000 2.056 93 L HA -0.182 4.127 4.340 -0.051 0.000 0.207 93 L C 2.536 179.402 176.870 -0.006 0.000 1.078 93 L CA 1.130 55.965 54.840 -0.007 0.000 0.749 93 L CB -0.441 41.615 42.059 -0.005 0.000 0.901 93 L HN 0.186 nan 8.230 nan 0.000 0.433 94 R N 0.205 120.700 120.500 -0.009 0.000 2.083 94 R HA -0.171 4.138 4.340 -0.051 0.000 0.237 94 R C 2.382 178.677 176.300 -0.009 0.000 1.137 94 R CA 1.524 57.617 56.100 -0.012 0.000 0.951 94 R CB -0.573 29.718 30.300 -0.016 0.000 0.851 94 R HN 0.358 nan 8.270 nan 0.000 0.434 95 A N 1.102 123.918 122.820 -0.007 0.000 2.019 95 A HA -0.126 4.163 4.320 -0.051 0.000 0.219 95 A C 1.599 179.181 177.584 -0.003 0.000 1.164 95 A CA 1.195 53.230 52.037 -0.004 0.000 0.644 95 A CB -0.064 18.935 19.000 -0.002 0.000 0.805 95 A HN 0.172 nan 8.150 nan 0.000 0.449 96 E N -1.235 118.963 120.200 -0.003 0.000 2.479 96 E HA 0.170 4.489 4.350 -0.051 0.000 0.193 96 E C 1.182 177.779 176.600 -0.005 0.000 1.049 96 E CA 0.615 57.012 56.400 -0.005 0.000 0.870 96 E CB -0.145 29.550 29.700 -0.008 0.000 0.944 96 E HN 0.749 nan 8.360 nan 0.000 0.492 97 G N 1.486 110.284 108.800 -0.002 0.000 2.160 97 G HA2 -0.287 3.643 3.960 -0.051 0.000 0.251 97 G HA3 -0.287 3.643 3.960 -0.051 0.000 0.251 97 G C 0.459 175.366 174.900 0.012 0.000 1.008 97 G CA 0.412 45.514 45.100 0.002 0.000 0.724 97 G HN 0.177 nan 8.290 nan 0.000 0.514 98 V N 0.028 119.949 119.914 0.011 0.000 2.655 98 V HA 0.190 4.279 4.120 -0.051 0.000 0.300 98 V C 1.436 177.560 176.094 0.050 0.000 1.044 98 V CA 1.096 63.412 62.300 0.026 0.000 1.095 98 V CB 1.361 33.193 31.823 0.016 0.000 0.952 98 V HN 0.547 nan 8.190 nan 0.000 0.485 99 E N 3.646 123.908 120.200 0.103 0.000 2.364 99 E HA 0.286 4.606 4.350 -0.051 0.000 0.196 99 E C -0.154 176.580 176.600 0.222 0.000 0.990 99 E CA 0.398 56.897 56.400 0.164 0.000 0.886 99 E CB 0.538 30.425 29.700 0.311 0.000 0.866 99 E HN 0.604 nan 8.360 nan 0.000 0.493 100 I N 0.901 121.589 120.570 0.195 0.000 2.499 100 I HA 0.389 4.528 4.170 -0.051 0.000 0.288 100 I C -0.978 175.222 176.117 0.139 0.000 1.048 100 I CA -0.919 60.502 61.300 0.201 0.000 1.062 100 I CB 2.029 40.197 38.000 0.279 0.000 1.238 100 I HN -0.125 nan 8.210 nan 0.000 0.426 101 A N 6.136 129.018 122.820 0.104 0.000 2.303 101 A HA 0.683 4.972 4.320 -0.051 0.000 0.320 101 A C -1.213 176.514 177.584 0.238 0.000 1.192 101 A CA -0.328 51.783 52.037 0.123 0.000 0.821 101 A CB 0.780 19.810 19.000 0.050 0.000 1.188 101 A HN 0.535 nan 8.150 nan 0.000 0.492 102 F N 3.753 123.749 119.950 0.078 0.000 2.361 102 F HA 0.542 5.037 4.527 -0.053 0.000 0.364 102 F C 0.481 176.321 175.800 0.067 0.000 1.117 102 F CA -0.731 57.324 58.000 0.092 0.000 1.071 102 F CB 1.594 40.641 39.000 0.078 0.000 1.188 102 F HN 0.451 nan 8.300 nan 0.000 0.464 103 T N 5.517 119.981 114.554 -0.150 0.000 3.466 103 T HA 0.423 4.742 4.350 -0.051 0.000 0.297 103 T C -2.932 171.604 174.700 -0.274 0.000 1.640 103 T CA -1.738 60.249 62.100 -0.187 0.000 1.631 103 T CB 0.350 69.204 68.868 -0.024 0.000 0.928 103 T HN 0.363 nan 8.240 nan 0.000 0.688 104 P HA 0.248 nan 4.420 nan 0.000 0.274 104 P C 0.435 177.626 177.300 -0.181 0.000 1.237 104 P CA -0.053 62.761 63.100 -0.476 0.000 0.793 104 P CB 0.904 32.083 31.700 -0.868 0.000 0.977 105 T N -2.171 112.338 114.554 -0.075 0.000 2.882 105 T HA 0.139 4.458 4.350 -0.051 0.000 0.287 105 T C 1.398 176.179 174.700 0.136 0.000 1.014 105 T CA -0.148 61.991 62.100 0.064 0.000 1.049 105 T CB -0.348 68.551 68.868 0.051 0.000 1.001 105 T HN 0.309 nan 8.240 nan 0.000 0.525 106 T N 1.553 116.291 114.554 0.307 0.000 2.720 106 T HA -0.064 4.255 4.350 -0.051 0.000 0.268 106 T C 2.362 177.211 174.700 0.249 0.000 1.037 106 T CA 1.484 63.826 62.100 0.403 0.000 1.144 106 T CB -0.818 68.232 68.868 0.303 0.000 0.864 106 T HN 0.817 nan 8.240 nan 0.000 0.444 107 A N 1.226 124.132 122.820 0.143 0.000 1.933 107 A HA 0.180 4.469 4.320 -0.051 0.000 0.218 107 A C 2.582 180.197 177.584 0.051 0.000 1.175 107 A CA 1.732 53.828 52.037 0.099 0.000 0.628 107 A CB -0.900 18.140 19.000 0.067 0.000 0.814 107 A HN 0.512 nan 8.150 nan 0.000 0.444 108 A N -1.388 121.436 122.820 0.007 0.000 1.968 108 A HA 0.026 4.315 4.320 -0.051 0.000 0.217 108 A C 2.096 179.607 177.584 -0.121 0.000 1.169 108 A CA 1.647 53.659 52.037 -0.041 0.000 0.638 108 A CB -0.324 18.651 19.000 -0.042 0.000 0.812 108 A HN 0.411 nan 8.150 nan 0.000 0.446 109 M N -2.107 117.364 119.600 -0.215 0.000 2.394 109 M HA 0.128 4.577 4.480 -0.051 0.000 0.266 109 M C -0.073 175.872 176.300 -0.592 0.000 1.098 109 M CA 1.063 56.073 55.300 -0.484 0.000 1.149 109 M CB -0.628 31.500 32.600 -0.787 0.000 1.369 109 M HN 0.445 nan 8.290 nan 0.000 0.450 110 Y N 0.051 120.371 120.300 0.034 0.000 2.480 110 Y HA 0.285 4.804 4.550 -0.052 0.000 0.356 110 Y C -1.507 174.417 175.900 0.040 0.000 0.922 110 Y CA -2.128 56.004 58.100 0.054 0.000 1.146 110 Y CB -0.299 38.215 38.460 0.091 0.000 1.185 110 Y HN 0.131 nan 8.280 nan 0.000 0.624 111 P HA -0.097 nan 4.420 nan 0.000 0.223 111 P C 0.252 177.600 177.300 0.079 0.000 1.151 111 P CA 1.481 64.625 63.100 0.073 0.000 0.787 111 P CB 0.612 32.331 31.700 0.032 0.000 0.788 112 D N -0.573 119.884 120.400 0.095 0.000 2.501 112 D HA 0.234 4.843 4.640 -0.051 0.000 0.226 112 D C 1.275 177.635 176.300 0.101 0.000 1.198 112 D CA 0.373 54.422 54.000 0.082 0.000 0.830 112 D CB 0.847 41.683 40.800 0.061 0.000 1.014 112 D HN 0.102 nan 8.370 nan 0.000 0.496 113 G N 1.482 110.365 108.800 0.139 0.000 2.552 113 G HA2 -0.292 3.637 3.960 -0.051 0.000 0.265 113 G HA3 -0.292 3.637 3.960 -0.051 0.000 0.265 113 G C -0.202 174.780 174.900 0.138 0.000 1.234 113 G CA -0.602 44.565 45.100 0.111 0.000 0.944 113 G HN 0.279 nan 8.290 nan 0.000 0.568 114 L N 1.520 122.780 121.223 0.062 0.000 2.268 114 L HA 0.530 4.839 4.340 -0.051 0.000 0.289 114 L C 1.365 178.279 176.870 0.074 0.000 1.064 114 L CA -0.274 54.610 54.840 0.073 0.000 0.824 114 L CB 1.178 43.245 42.059 0.013 0.000 1.202 114 L HN 0.768 nan 8.230 nan 0.000 0.433 115 R N 1.348 121.905 120.500 0.095 0.000 1.895 115 R HA 0.291 4.600 4.340 -0.051 0.000 0.129 115 R C 0.044 176.381 176.300 0.062 0.000 2.021 115 R CA -0.205 55.935 56.100 0.066 0.000 1.709 115 R CB 0.387 30.722 30.300 0.059 0.000 1.397 115 R HN 0.456 nan 8.270 nan 0.000 0.484 116 T N 1.788 116.377 114.554 0.058 0.000 2.870 116 T HA 0.259 4.578 4.350 -0.051 0.000 0.300 116 T C -0.125 174.620 174.700 0.076 0.000 0.989 116 T CA 0.022 62.151 62.100 0.049 0.000 1.139 116 T CB 1.141 70.024 68.868 0.025 0.000 0.920 116 T HN 0.597 nan 8.240 nan 0.000 0.537 117 T N -1.169 113.432 114.554 0.078 0.000 2.841 117 T HA 0.623 4.942 4.350 -0.051 0.000 0.296 117 T C -0.628 174.142 174.700 0.117 0.000 1.166 117 T CA -0.889 61.274 62.100 0.105 0.000 1.007 117 T CB 0.948 69.877 68.868 0.100 0.000 1.253 117 T HN 0.270 nan 8.240 nan 0.000 0.511 118 V N 1.810 121.811 119.914 0.144 0.000 2.465 118 V HA 0.498 4.587 4.120 -0.051 0.000 0.279 118 V C 0.007 176.177 176.094 0.127 0.000 1.045 118 V CA -0.474 61.938 62.300 0.187 0.000 0.938 118 V CB 1.089 33.040 31.823 0.213 0.000 0.986 118 V HN 0.971 nan 8.190 nan 0.000 0.467 119 Q N 6.753 126.628 119.800 0.125 0.000 2.398 119 Q HA 0.450 4.760 4.340 -0.051 0.000 0.251 119 Q C -2.473 173.547 176.000 0.034 0.000 0.999 119 Q CA -1.288 54.561 55.803 0.075 0.000 0.874 119 Q CB 1.290 30.071 28.738 0.071 0.000 1.215 119 Q HN 0.550 nan 8.270 nan 0.000 0.470 120 P HA 0.246 nan 4.420 nan 0.000 0.273 120 P C -0.032 177.240 177.300 -0.047 0.000 1.250 120 P CA -0.393 62.680 63.100 -0.045 0.000 0.793 120 P CB 0.636 32.321 31.700 -0.025 0.000 1.011 121 G N 0.768 109.515 108.800 -0.088 0.000 2.631 121 G HA2 0.140 4.069 3.960 -0.051 0.000 0.271 121 G HA3 0.140 4.069 3.960 -0.051 0.000 0.271 121 G C -1.564 173.302 174.900 -0.057 0.000 1.302 121 G CA -0.723 44.334 45.100 -0.072 0.000 1.002 121 G HN 0.324 nan 8.290 nan 0.000 0.519 122 P HA -0.092 nan 4.420 nan 0.000 0.219 122 P C 2.010 179.282 177.300 -0.047 0.000 1.146 122 P CA 0.141 63.220 63.100 -0.036 0.000 0.808 122 P CB 0.077 31.756 31.700 -0.034 0.000 0.779 123 L N 0.151 121.325 121.223 -0.082 0.000 2.129 123 L HA -0.135 4.174 4.340 -0.051 0.000 0.212 123 L C 2.100 178.905 176.870 -0.109 0.000 1.087 123 L CA 1.901 56.672 54.840 -0.115 0.000 0.757 123 L CB -1.472 40.484 42.059 -0.173 0.000 0.896 123 L HN -0.082 nan 8.230 nan 0.000 0.434 124 A N -0.988 121.787 122.820 -0.075 0.000 2.121 124 A HA 0.087 4.376 4.320 -0.051 0.000 0.218 124 A C 2.258 179.949 177.584 0.178 0.000 1.154 124 A CA 1.223 53.301 52.037 0.068 0.000 0.679 124 A CB -0.813 18.258 19.000 0.118 0.000 0.795 124 A HN 0.538 nan 8.150 nan 0.000 0.458 125 A N -0.712 122.153 122.820 0.075 0.000 2.218 125 A HA 0.243 4.532 4.320 -0.051 0.000 0.209 125 A C 0.739 178.353 177.584 0.051 0.000 1.168 125 A CA 0.078 52.155 52.037 0.067 0.000 0.804 125 A CB 0.049 19.068 19.000 0.033 0.000 0.834 125 A HN 0.585 nan 8.150 nan 0.000 0.482 126 E N -1.143 119.076 120.200 0.032 0.000 2.264 126 E HA 0.614 4.933 4.350 -0.051 0.000 0.260 126 E C 0.137 176.721 176.600 -0.027 0.000 0.961 126 E CA -0.787 55.600 56.400 -0.020 0.000 0.834 126 E CB 1.192 30.857 29.700 -0.059 0.000 1.230 126 E HN 0.170 nan 8.360 nan 0.000 0.412 127 L N -0.214 120.906 121.223 -0.171 0.000 5.531 127 L HA -0.419 3.890 4.340 -0.051 0.000 0.053 127 L C 1.736 178.609 176.870 0.004 0.000 2.831 127 L CA 1.317 55.932 54.840 -0.375 0.000 1.552 127 L CB -1.140 40.704 42.059 -0.358 0.000 2.889 127 L HN 0.624 nan 8.230 nan 0.000 0.964 128 E N 0.511 120.848 120.200 0.229 0.000 2.209 128 E HA -0.135 4.184 4.350 -0.051 0.000 0.196 128 E C 1.828 178.539 176.600 0.185 0.000 0.993 128 E CA 1.557 58.124 56.400 0.280 0.000 0.819 128 E CB -0.364 29.539 29.700 0.339 0.000 0.745 128 E HN 0.744 nan 8.360 nan 0.000 0.477 129 G N 0.239 109.210 108.800 0.285 0.000 2.880 129 G HA2 -0.002 3.928 3.960 -0.051 0.000 0.209 129 G HA3 -0.002 3.928 3.960 -0.051 0.000 0.209 129 G C 1.511 176.480 174.900 0.114 0.000 1.157 129 G CA 0.507 45.742 45.100 0.226 0.000 0.779 129 G HN 0.351 nan 8.290 nan 0.000 0.539 130 G N 2.236 111.088 108.800 0.086 0.000 2.545 130 G HA2 -0.184 3.745 3.960 -0.051 0.000 0.217 130 G HA3 -0.184 3.745 3.960 -0.051 0.000 0.217 130 G C 0.452 175.379 174.900 0.046 0.000 1.218 130 G CA 1.362 46.493 45.100 0.053 0.000 0.787 130 G HN 0.471 nan 8.290 nan 0.000 0.571 131 P HA 0.111 nan 4.420 nan 0.000 0.245 131 P C 0.098 177.406 177.300 0.014 0.000 1.206 131 P CA 0.391 63.508 63.100 0.029 0.000 0.781 131 P CB 0.378 32.095 31.700 0.029 0.000 0.994 132 R N 0.830 121.337 120.500 0.013 0.000 2.681 132 R HA 0.259 4.568 4.340 -0.051 0.000 0.277 132 R C -2.052 174.268 176.300 0.033 0.000 1.563 132 R CA -1.413 54.685 56.100 -0.004 0.000 1.673 132 R CB 0.627 30.879 30.300 -0.079 0.000 1.258 132 R HN 0.046 nan 8.270 nan 0.000 0.650 133 P HA -0.127 nan 4.420 nan 0.000 0.230 133 P C 0.961 178.299 177.300 0.063 0.000 1.158 133 P CA 1.257 64.394 63.100 0.061 0.000 0.769 133 P CB 0.305 32.031 31.700 0.044 0.000 0.807 134 T N -6.008 108.573 114.554 0.044 0.000 3.054 134 T HA 0.052 4.371 4.350 -0.051 0.000 0.255 134 T C 1.648 176.349 174.700 0.002 0.000 1.035 134 T CA 0.043 62.162 62.100 0.031 0.000 0.941 134 T CB -0.929 67.952 68.868 0.021 0.000 1.026 134 T HN 0.037 nan 8.240 nan 0.000 0.533 135 H N 1.226 120.215 119.070 -0.135 0.000 2.290 135 H HA 0.012 4.537 4.556 -0.052 0.000 0.298 135 H C 1.259 176.412 175.328 -0.291 0.000 1.087 135 H CA 1.732 57.603 56.048 -0.296 0.000 1.291 135 H CB -0.627 28.829 29.762 -0.510 0.000 1.369 135 H HN 0.397 nan 8.280 nan 0.000 0.492 136 F N 0.201 120.032 119.950 -0.198 0.000 2.325 136 F HA 0.124 4.622 4.527 -0.049 0.000 0.299 136 F C 2.701 178.412 175.800 -0.148 0.000 1.090 136 F CA 0.814 58.672 58.000 -0.237 0.000 1.392 136 F CB -0.827 38.116 39.000 -0.094 0.000 1.053 136 F HN 0.363 nan 8.300 nan 0.000 0.521 137 A N 0.420 123.279 122.820 0.066 0.000 1.902 137 A HA -0.074 4.216 4.320 -0.051 0.000 0.217 137 A C 2.630 180.233 177.584 0.032 0.000 1.181 137 A CA 1.789 53.858 52.037 0.053 0.000 0.623 137 A CB -1.549 17.483 19.000 0.053 0.000 0.818 137 A HN 0.387 nan 8.150 nan 0.000 0.443 138 G N -0.454 108.326 108.800 -0.033 0.000 2.476 138 G HA2 -0.179 3.750 3.960 -0.051 0.000 0.218 138 G HA3 -0.179 3.750 3.960 -0.051 0.000 0.218 138 G C 1.533 176.435 174.900 0.003 0.000 1.164 138 G CA 1.430 46.517 45.100 -0.022 0.000 0.768 138 G HN 0.338 nan 8.290 nan 0.000 0.560 139 V N 0.454 120.307 119.914 -0.103 0.000 2.307 139 V HA -0.094 3.995 4.120 -0.051 0.000 0.245 139 V C 2.862 179.007 176.094 0.085 0.000 1.045 139 V CA 1.376 63.667 62.300 -0.016 0.000 1.024 139 V CB -0.443 31.352 31.823 -0.045 0.000 0.651 139 V HN 0.235 nan 8.190 nan 0.000 0.449 140 L N -0.134 121.132 121.223 0.071 0.000 2.083 140 L HA -0.133 4.176 4.340 -0.051 0.000 0.209 140 L C 2.597 179.537 176.870 0.117 0.000 1.083 140 L CA 2.181 57.063 54.840 0.069 0.000 0.752 140 L CB -1.281 40.795 42.059 0.028 0.000 0.899 140 L HN 0.334 nan 8.230 nan 0.000 0.433 141 T N -1.495 113.140 114.554 0.134 0.000 2.652 141 T HA -0.207 4.112 4.350 -0.051 0.000 0.267 141 T C 1.976 176.781 174.700 0.176 0.000 1.039 141 T CA 1.689 63.890 62.100 0.167 0.000 1.153 141 T CB -0.438 68.545 68.868 0.192 0.000 0.863 141 T HN 0.155 nan 8.240 nan 0.000 0.428 142 V N 1.082 121.123 119.914 0.211 0.000 2.515 142 V HA -0.094 3.995 4.120 -0.051 0.000 0.250 142 V C 2.426 178.632 176.094 0.187 0.000 1.058 142 V CA 1.272 63.706 62.300 0.223 0.000 1.064 142 V CB -0.309 31.720 31.823 0.343 0.000 0.675 142 V HN 0.333 nan 8.190 nan 0.000 0.461 143 V N -0.182 119.849 119.914 0.195 0.000 2.453 143 V HA -0.170 3.919 4.120 -0.051 0.000 0.247 143 V C 2.371 178.564 176.094 0.166 0.000 1.048 143 V CA 1.920 64.349 62.300 0.216 0.000 1.049 143 V CB -0.452 31.530 31.823 0.265 0.000 0.672 143 V HN 0.584 nan 8.190 nan 0.000 0.457 144 L N 0.362 121.672 121.223 0.145 0.000 2.046 144 L HA -0.180 4.129 4.340 -0.051 0.000 0.208 144 L C 2.372 179.298 176.870 0.094 0.000 1.077 144 L CA 2.026 56.947 54.840 0.134 0.000 0.747 144 L CB -0.665 41.495 42.059 0.169 0.000 0.896 144 L HN 0.206 nan 8.230 nan 0.000 0.432 145 K N -0.686 119.761 120.400 0.077 0.000 2.026 145 K HA -0.146 4.143 4.320 -0.051 0.000 0.208 145 K C 2.087 178.713 176.600 0.045 0.000 1.048 145 K CA 1.797 58.101 56.287 0.028 0.000 0.929 145 K CB -0.377 32.106 32.500 -0.028 0.000 0.713 145 K HN 0.330 nan 8.250 nan 0.000 0.439 146 L N 0.867 122.145 121.223 0.092 0.000 2.046 146 L HA -0.209 4.100 4.340 -0.051 0.000 0.208 146 L C 2.325 179.245 176.870 0.084 0.000 1.077 146 L CA 1.130 56.048 54.840 0.130 0.000 0.747 146 L CB -0.453 41.714 42.059 0.181 0.000 0.896 146 L HN 0.197 nan 8.230 nan 0.000 0.432 147 L N -0.905 120.372 121.223 0.090 0.000 2.083 147 L HA -0.206 4.103 4.340 -0.051 0.000 0.209 147 L C 2.821 179.705 176.870 0.024 0.000 1.083 147 L CA 0.910 55.791 54.840 0.068 0.000 0.752 147 L CB -0.477 41.636 42.059 0.088 0.000 0.899 147 L HN 0.343 nan 8.230 nan 0.000 0.433 148 Q N -0.174 119.635 119.800 0.015 0.000 2.123 148 Q HA -0.088 4.221 4.340 -0.051 0.000 0.199 148 Q C 2.271 178.243 176.000 -0.048 0.000 0.966 148 Q CA 1.432 57.226 55.803 -0.015 0.000 0.845 148 Q CB -0.160 28.569 28.738 -0.015 0.000 0.907 148 Q HN 0.554 nan 8.270 nan 0.000 0.439 149 I N -0.353 120.182 120.570 -0.058 0.000 2.163 149 I HA -0.202 3.937 4.170 -0.051 0.000 0.240 149 I C 2.083 178.095 176.117 -0.174 0.000 1.081 149 I CA 0.894 62.118 61.300 -0.127 0.000 1.353 149 I CB -0.082 37.829 38.000 -0.147 0.000 1.054 149 I HN -0.055 nan 8.210 nan 0.000 0.407 150 V N -0.545 119.285 119.914 -0.140 0.000 2.878 150 V HA 0.057 4.146 4.120 -0.051 0.000 0.250 150 V C 0.729 176.770 176.094 -0.090 0.000 1.075 150 V CA 0.164 62.376 62.300 -0.147 0.000 1.096 150 V CB -0.538 31.226 31.823 -0.099 0.000 0.724 150 V HN 0.398 nan 8.190 nan 0.000 0.467 151 R N -0.385 120.083 120.500 -0.053 0.000 3.092 151 R HA -0.143 4.167 4.340 -0.051 0.000 0.245 151 R C -2.371 173.917 176.300 -0.020 0.000 0.881 151 R CA 0.495 56.576 56.100 -0.032 0.000 0.614 151 R CB -2.232 28.040 30.300 -0.047 0.000 1.128 151 R HN 0.435 nan 8.270 nan 0.000 0.483 152 P HA 0.106 nan 4.420 nan 0.000 0.276 152 P C 0.398 177.712 177.300 0.024 0.000 1.244 152 P CA -0.358 62.756 63.100 0.024 0.000 0.801 152 P CB 0.743 32.481 31.700 0.063 0.000 1.006 153 D N 0.768 121.186 120.400 0.029 0.000 2.149 153 D HA -0.041 4.569 4.640 -0.051 0.000 0.201 153 D C 0.574 176.884 176.300 0.016 0.000 0.972 153 D CA 1.362 55.375 54.000 0.022 0.000 0.835 153 D CB 0.425 41.242 40.800 0.029 0.000 0.966 153 D HN 0.405 nan 8.370 nan 0.000 0.476 154 R N -0.219 120.304 120.500 0.039 0.000 2.698 154 R HA 0.576 4.886 4.340 -0.051 0.000 0.275 154 R C -1.304 174.990 176.300 -0.009 0.000 1.001 154 R CA -0.628 55.442 56.100 -0.051 0.000 0.896 154 R CB 3.168 33.397 30.300 -0.117 0.000 1.218 154 R HN -0.167 nan 8.270 nan 0.000 0.462 155 V N 2.983 122.825 119.914 -0.120 0.000 2.735 155 V HA 0.631 4.720 4.120 -0.051 0.000 0.310 155 V C -1.619 174.402 176.094 -0.121 0.000 1.061 155 V CA -0.674 61.653 62.300 0.045 0.000 0.913 155 V CB 1.794 33.727 31.823 0.184 0.000 1.005 155 V HN 0.574 nan 8.190 nan 0.000 0.428 156 F N 6.064 126.006 119.950 -0.012 0.000 2.458 156 F HA 0.728 5.269 4.527 0.022 0.000 0.336 156 F C -0.444 175.212 175.800 -0.240 0.000 1.114 156 F CA -0.550 57.439 58.000 -0.017 0.000 0.987 156 F CB 1.747 40.729 39.000 -0.030 0.000 1.130 156 F HN 0.326 nan 8.300 nan 0.000 0.458 157 F N 0.554 120.601 119.950 0.161 0.000 2.565 157 F HA 0.653 5.138 4.527 -0.070 0.000 0.313 157 F C 0.500 176.375 175.800 0.124 0.000 1.091 157 F CA -1.185 56.890 58.000 0.126 0.000 0.915 157 F CB 2.071 41.104 39.000 0.055 0.000 1.208 157 F HN 0.526 nan 8.300 nan 0.000 0.453 158 G N 1.154 110.119 108.800 0.275 0.000 2.415 158 G HA2 0.257 4.186 3.960 -0.051 0.000 0.269 158 G HA3 0.257 4.186 3.960 -0.051 0.000 0.269 158 G C 0.374 175.406 174.900 0.221 0.000 1.209 158 G CA -0.358 44.868 45.100 0.209 0.000 0.835 158 G HN 0.840 nan 8.290 nan 0.000 0.534 159 E N 0.823 121.146 120.200 0.205 0.000 2.333 159 E HA -0.173 4.146 4.350 -0.051 0.000 0.198 159 E C 2.094 178.846 176.600 0.252 0.000 1.007 159 E CA 0.872 57.427 56.400 0.259 0.000 0.845 159 E CB 0.155 30.002 29.700 0.244 0.000 0.766 159 E HN 0.605 nan 8.360 nan 0.000 0.507 160 K N 1.513 122.025 120.400 0.187 0.000 2.059 160 K HA -0.162 4.128 4.320 -0.051 0.000 0.212 160 K C 0.337 177.058 176.600 0.201 0.000 1.050 160 K CA 1.452 57.837 56.287 0.163 0.000 0.927 160 K CB 0.161 32.739 32.500 0.130 0.000 0.714 160 K HN -0.049 nan 8.250 nan 0.000 0.447 161 D N 0.163 120.701 120.400 0.229 0.000 2.622 161 D HA 0.003 4.612 4.640 -0.051 0.000 0.262 161 D C -0.143 176.298 176.300 0.234 0.000 1.189 161 D CA -0.182 53.969 54.000 0.252 0.000 0.985 161 D CB 0.351 41.316 40.800 0.275 0.000 0.994 161 D HN 0.237 nan 8.370 nan 0.000 0.513 162 Y N 1.864 122.234 120.300 0.116 0.000 2.200 162 Y HA -0.229 4.291 4.550 -0.049 0.000 0.290 162 Y C 2.500 178.409 175.900 0.016 0.000 1.137 162 Y CA 1.773 59.913 58.100 0.066 0.000 1.163 162 Y CB 0.306 38.800 38.460 0.056 0.000 0.988 162 Y HN 0.206 nan 8.280 nan 0.000 0.518 163 Q N 0.040 119.912 119.800 0.119 0.000 2.084 163 Q HA -0.315 3.994 4.340 -0.051 0.000 0.202 163 Q C 2.390 178.218 176.000 -0.287 0.000 0.978 163 Q CA 2.012 57.759 55.803 -0.092 0.000 0.844 163 Q CB -0.243 28.484 28.738 -0.018 0.000 0.898 163 Q HN 0.698 nan 8.270 nan 0.000 0.426 164 Q N -0.059 119.700 119.800 -0.069 0.000 2.061 164 Q HA -0.215 4.094 4.340 -0.051 0.000 0.204 164 Q C 2.135 177.986 176.000 -0.248 0.000 0.984 164 Q CA 1.541 57.316 55.803 -0.046 0.000 0.846 164 Q CB -0.204 28.691 28.738 0.260 0.000 0.902 164 Q HN 0.454 nan 8.270 nan 0.000 0.421 165 L N 0.186 121.269 121.223 -0.233 0.000 2.012 165 L HA -0.152 4.157 4.340 -0.051 0.000 0.210 165 L C 2.188 178.802 176.870 -0.427 0.000 1.073 165 L CA 1.581 56.214 54.840 -0.345 0.000 0.748 165 L CB -0.734 41.180 42.059 -0.241 0.000 0.891 165 L HN 0.150 nan 8.230 nan 0.000 0.431 166 V N -0.272 119.356 119.914 -0.477 0.000 2.332 166 V HA -0.317 3.772 4.120 -0.051 0.000 0.248 166 V C 2.619 178.501 176.094 -0.353 0.000 1.055 166 V CA 2.113 64.165 62.300 -0.414 0.000 1.038 166 V CB -0.610 30.976 31.823 -0.395 0.000 0.651 166 V HN 0.464 nan 8.190 nan 0.000 0.450 167 L N -0.750 120.238 121.223 -0.392 0.000 2.083 167 L HA -0.153 4.157 4.340 -0.051 0.000 0.209 167 L C 2.393 179.059 176.870 -0.340 0.000 1.083 167 L CA 1.068 55.685 54.840 -0.372 0.000 0.752 167 L CB -0.458 41.324 42.059 -0.462 0.000 0.899 167 L HN 0.259 nan 8.230 nan 0.000 0.433 168 I N -0.245 120.081 120.570 -0.407 0.000 2.315 168 I HA -0.222 3.918 4.170 -0.051 0.000 0.248 168 I C 2.623 178.542 176.117 -0.330 0.000 1.117 168 I CA 1.397 62.434 61.300 -0.439 0.000 1.404 168 I CB -1.045 36.454 38.000 -0.835 0.000 1.071 168 I HN 0.289 nan 8.210 nan 0.000 0.419 169 R N 0.336 120.651 120.500 -0.309 0.000 2.096 169 R HA -0.156 4.153 4.340 -0.051 0.000 0.235 169 R C 2.217 178.395 176.300 -0.204 0.000 1.127 169 R CA 1.052 57.017 56.100 -0.224 0.000 0.968 169 R CB -0.197 29.980 30.300 -0.205 0.000 0.861 169 R HN 0.531 nan 8.270 nan 0.000 0.440 170 Q N 0.464 120.125 119.800 -0.232 0.000 2.046 170 Q HA -0.163 4.146 4.340 -0.051 0.000 0.200 170 Q C 2.227 178.059 176.000 -0.280 0.000 0.975 170 Q CA 1.180 56.846 55.803 -0.229 0.000 0.836 170 Q CB -0.193 28.405 28.738 -0.234 0.000 0.896 170 Q HN 0.193 nan 8.270 nan 0.000 0.428 171 L N 0.348 121.385 121.223 -0.310 0.000 2.013 171 L HA -0.196 4.114 4.340 -0.051 0.000 0.212 171 L C 2.165 178.870 176.870 -0.275 0.000 1.073 171 L CA 1.533 56.140 54.840 -0.388 0.000 0.753 171 L CB -0.497 41.404 42.059 -0.263 0.000 0.890 171 L HN -0.014 nan 8.230 nan 0.000 0.432 172 V N 0.033 119.848 119.914 -0.164 0.000 2.343 172 V HA -0.292 3.797 4.120 -0.051 0.000 0.247 172 V C 2.780 178.836 176.094 -0.063 0.000 1.051 172 V CA 1.716 63.970 62.300 -0.077 0.000 1.036 172 V CB -1.225 30.554 31.823 -0.073 0.000 0.654 172 V HN 0.651 nan 8.190 nan 0.000 0.451 173 A N -0.134 122.625 122.820 -0.102 0.000 1.873 173 A HA -0.229 4.060 4.320 -0.051 0.000 0.215 173 A C 1.974 179.523 177.584 -0.059 0.000 1.186 173 A CA 2.023 54.015 52.037 -0.075 0.000 0.616 173 A CB -0.614 18.331 19.000 -0.091 0.000 0.823 173 A HN 0.536 nan 8.150 nan 0.000 0.442 174 D N -1.142 119.180 120.400 -0.130 0.000 2.224 174 D HA -0.028 4.582 4.640 -0.051 0.000 0.205 174 D C 0.746 177.100 176.300 0.089 0.000 0.965 174 D CA 0.855 54.786 54.000 -0.115 0.000 0.852 174 D CB -0.199 40.417 40.800 -0.306 0.000 0.947 174 D HN 0.416 nan 8.370 nan 0.000 0.494 175 F N 0.184 120.116 119.950 -0.029 0.000 2.641 175 F HA 0.172 4.669 4.527 -0.051 0.000 0.302 175 F C 0.217 176.004 175.800 -0.021 0.000 1.098 175 F CA -0.864 57.123 58.000 -0.022 0.000 1.318 175 F CB -1.139 37.849 39.000 -0.019 0.000 1.035 175 F HN -0.178 nan 8.300 nan 0.000 0.551 176 N N 0.387 119.170 118.700 0.139 0.000 2.721 176 N HA -0.233 4.476 4.740 -0.051 0.000 0.249 176 N C -0.604 174.942 175.510 0.060 0.000 1.072 176 N CA 0.231 53.322 53.050 0.069 0.000 0.710 176 N CB -1.711 36.808 38.487 0.053 0.000 0.993 176 N HN 0.221 nan 8.380 nan 0.000 0.547 177 L N -0.086 121.181 121.223 0.073 0.000 2.453 177 L HA 0.113 4.422 4.340 -0.051 0.000 0.272 177 L C 0.919 177.803 176.870 0.024 0.000 1.182 177 L CA 0.059 54.932 54.840 0.055 0.000 0.858 177 L CB 0.361 42.461 42.059 0.068 0.000 1.120 177 L HN 0.113 nan 8.230 nan 0.000 0.474 178 D N 3.383 123.793 120.400 0.017 0.000 2.741 178 D HA 0.289 4.898 4.640 -0.051 0.000 0.233 178 D C -0.955 175.347 176.300 0.004 0.000 1.160 178 D CA 0.162 54.166 54.000 0.005 0.000 1.003 178 D CB 0.405 41.206 40.800 0.001 0.000 1.064 178 D HN 0.156 nan 8.370 nan 0.000 0.503 179 V N 0.912 120.827 119.914 0.001 0.000 3.012 179 V HA 0.759 4.848 4.120 -0.051 0.000 0.307 179 V C -1.240 174.840 176.094 -0.022 0.000 1.166 179 V CA -0.800 61.499 62.300 -0.002 0.000 0.974 179 V CB 2.007 33.841 31.823 0.018 0.000 1.040 179 V HN 0.341 nan 8.190 nan 0.000 0.428 180 A N 5.203 127.998 122.820 -0.042 0.000 2.290 180 A HA 0.754 5.044 4.320 -0.051 0.000 0.310 180 A C -0.607 176.912 177.584 -0.109 0.000 1.202 180 A CA -0.411 51.583 52.037 -0.071 0.000 0.837 180 A CB 1.136 20.089 19.000 -0.078 0.000 1.139 180 A HN 1.075 nan 8.150 nan 0.000 0.509 181 V N 3.764 123.619 119.914 -0.098 0.000 2.406 181 V HA 0.282 4.371 4.120 -0.051 0.000 0.272 181 V C -0.101 175.908 176.094 -0.143 0.000 1.043 181 V CA -0.304 61.941 62.300 -0.092 0.000 0.915 181 V CB 1.154 32.931 31.823 -0.078 0.000 0.988 181 V HN 0.581 nan 8.190 nan 0.000 0.466 182 V N 4.623 124.383 119.914 -0.256 0.000 2.347 182 V HA 0.587 4.676 4.120 -0.051 0.000 0.280 182 V C 0.839 176.910 176.094 -0.039 0.000 1.021 182 V CA -0.415 61.733 62.300 -0.254 0.000 0.847 182 V CB 1.449 32.902 31.823 -0.616 0.000 0.990 182 V HN 0.928 nan 8.190 nan 0.000 0.444 183 G N 3.684 112.504 108.800 0.034 0.000 2.390 183 G HA2 0.528 4.457 3.960 -0.051 0.000 0.270 183 G HA3 0.528 4.457 3.960 -0.051 0.000 0.270 183 G C -0.759 174.227 174.900 0.143 0.000 1.211 183 G CA -0.245 44.920 45.100 0.108 0.000 0.842 183 G HN 0.539 nan 8.290 nan 0.000 0.519 184 V N 4.541 124.563 119.914 0.179 0.000 2.540 184 V HA 0.343 4.433 4.120 -0.051 0.000 0.302 184 V C -2.024 174.155 176.094 0.142 0.000 1.035 184 V CA -1.543 60.861 62.300 0.173 0.000 0.873 184 V CB 2.369 34.313 31.823 0.203 0.000 0.992 184 V HN 0.602 nan 8.190 nan 0.000 0.428 185 P HA 0.123 nan 4.420 nan 0.000 0.269 185 P C -0.079 177.277 177.300 0.093 0.000 1.215 185 P CA -0.007 63.154 63.100 0.101 0.000 0.780 185 P CB 0.222 31.969 31.700 0.079 0.000 0.898 186 T N 1.778 116.385 114.554 0.087 0.000 2.867 186 T HA 0.127 4.446 4.350 -0.051 0.000 0.297 186 T C 0.269 175.000 174.700 0.053 0.000 0.989 186 T CA -0.096 62.049 62.100 0.074 0.000 1.159 186 T CB -0.119 68.790 68.868 0.068 0.000 0.928 186 T HN 0.043 nan 8.240 nan 0.000 0.538 187 V N 6.032 125.974 119.914 0.048 0.000 2.498 187 V HA 0.386 4.475 4.120 -0.051 0.000 0.279 187 V C 0.612 176.711 176.094 0.008 0.000 1.048 187 V CA -0.369 61.951 62.300 0.033 0.000 0.967 187 V CB 0.772 32.623 31.823 0.046 0.000 0.988 187 V HN 0.737 nan 8.190 nan 0.000 0.473 188 R N 2.628 123.129 120.500 0.002 0.000 2.803 188 R HA 0.512 4.821 4.340 -0.051 0.000 0.276 188 R C -0.568 175.720 176.300 -0.020 0.000 0.978 188 R CA -0.968 55.124 56.100 -0.013 0.000 0.939 188 R CB 1.934 32.233 30.300 -0.003 0.000 1.179 188 R HN 0.622 nan 8.270 nan 0.000 0.472 189 E N 0.595 120.775 120.200 -0.033 0.000 2.397 189 E HA 0.043 4.362 4.350 -0.051 0.000 0.254 189 E C 0.913 177.502 176.600 -0.018 0.000 1.231 189 E CA 0.152 56.534 56.400 -0.031 0.000 0.954 189 E CB 0.616 30.291 29.700 -0.041 0.000 1.024 189 E HN 0.752 nan 8.360 nan 0.000 0.481 190 A N 1.405 124.216 122.820 -0.015 0.000 1.978 190 A HA -0.214 4.075 4.320 -0.051 0.000 0.220 190 A C 1.354 178.932 177.584 -0.010 0.000 1.170 190 A CA 2.135 54.166 52.037 -0.010 0.000 0.636 190 A CB -0.461 18.533 19.000 -0.010 0.000 0.810 190 A HN 0.593 nan 8.150 nan 0.000 0.448 191 D N -2.693 117.699 120.400 -0.014 0.000 2.340 191 D HA 0.285 4.895 4.640 -0.051 0.000 0.220 191 D C 1.173 177.466 176.300 -0.011 0.000 1.039 191 D CA 1.102 55.094 54.000 -0.013 0.000 0.866 191 D CB -0.309 40.482 40.800 -0.015 0.000 0.913 191 D HN 0.769 nan 8.370 nan 0.000 0.523 192 G N 0.028 108.822 108.800 -0.011 0.000 2.238 192 G HA2 -0.242 3.687 3.960 -0.051 0.000 0.217 192 G HA3 -0.242 3.687 3.960 -0.051 0.000 0.217 192 G C -0.000 174.892 174.900 -0.013 0.000 0.996 192 G CA -0.072 45.024 45.100 -0.007 0.000 0.632 192 G HN 0.438 nan 8.290 nan 0.000 0.503 193 L N 2.556 123.766 121.223 -0.022 0.000 2.584 193 L HA 0.628 4.937 4.340 -0.051 0.000 0.272 193 L C 1.049 177.897 176.870 -0.038 0.000 1.195 193 L CA 0.338 55.160 54.840 -0.030 0.000 0.920 193 L CB 0.170 42.206 42.059 -0.038 0.000 1.173 193 L HN 1.028 nan 8.230 nan 0.000 0.489 194 A N 7.073 129.875 122.820 -0.031 0.000 2.520 194 A HA 0.242 4.531 4.320 -0.051 0.000 0.245 194 A C 0.444 177.981 177.584 -0.080 0.000 1.072 194 A CA -0.305 51.713 52.037 -0.032 0.000 0.761 194 A CB -0.252 18.744 19.000 -0.006 0.000 1.004 194 A HN 0.831 nan 8.150 nan 0.000 0.499 195 M N 2.445 121.972 119.600 -0.121 0.000 2.238 195 M HA 0.250 4.699 4.480 -0.051 0.000 0.350 195 M C 0.517 176.601 176.300 -0.361 0.000 1.321 195 M CA 0.718 55.840 55.300 -0.296 0.000 1.097 195 M CB 0.514 32.897 32.600 -0.362 0.000 1.713 195 M HN 0.763 nan 8.290 nan 0.000 0.455 196 S N 0.612 116.065 115.700 -0.412 0.000 2.537 196 S HA 0.325 4.764 4.470 -0.051 0.000 0.270 196 S C 0.671 175.194 174.600 -0.128 0.000 1.142 196 S CA -0.474 57.632 58.200 -0.157 0.000 0.870 196 S CB 1.533 64.716 63.200 -0.027 0.000 1.112 196 S HN 0.786 nan 8.310 nan 0.000 0.466 197 S N 3.348 119.132 115.700 0.140 0.000 2.474 197 S HA -0.017 4.422 4.470 -0.051 0.000 0.235 197 S C 1.433 175.948 174.600 -0.141 0.000 0.997 197 S CA 0.436 58.681 58.200 0.075 0.000 0.949 197 S CB -0.344 62.923 63.200 0.112 0.000 0.766 197 S HN 0.731 nan 8.310 nan 0.000 0.517 198 R N 1.071 121.535 120.500 -0.061 0.000 2.276 198 R HA 0.198 4.507 4.340 -0.051 0.000 0.203 198 R C 1.210 177.444 176.300 -0.110 0.000 1.017 198 R CA 0.448 56.528 56.100 -0.033 0.000 1.010 198 R CB -0.261 30.114 30.300 0.126 0.000 0.900 198 R HN 0.392 nan 8.270 nan 0.000 0.469 199 N N 1.446 120.061 118.700 -0.142 0.000 2.364 199 N HA -0.172 4.537 4.740 -0.051 0.000 0.183 199 N C 1.572 176.979 175.510 -0.173 0.000 1.022 199 N CA 0.993 53.969 53.050 -0.124 0.000 0.883 199 N CB -0.174 38.236 38.487 -0.129 0.000 0.965 199 N HN 0.393 nan 8.380 nan 0.000 0.438 200 R N -0.257 120.044 120.500 -0.331 0.000 2.241 200 R HA -0.099 4.210 4.340 -0.051 0.000 0.224 200 R C 0.566 176.673 176.300 -0.321 0.000 1.101 200 R CA 1.083 56.960 56.100 -0.372 0.000 0.995 200 R CB -0.528 29.470 30.300 -0.504 0.000 0.870 200 R HN 0.229 nan 8.270 nan 0.000 0.463 201 Y N 1.181 121.463 120.300 -0.030 0.000 2.466 201 Y HA 0.311 4.830 4.550 -0.052 0.000 0.272 201 Y C 0.444 176.331 175.900 -0.022 0.000 1.169 201 Y CA -0.596 57.489 58.100 -0.025 0.000 1.285 201 Y CB 0.112 38.557 38.460 -0.025 0.000 1.078 201 Y HN -0.081 nan 8.280 nan 0.000 0.523 202 L N 2.186 123.449 121.223 0.067 0.000 2.281 202 L HA 0.226 4.535 4.340 -0.051 0.000 0.285 202 L C 0.097 176.978 176.870 0.019 0.000 1.074 202 L CA -0.852 54.009 54.840 0.035 0.000 0.817 202 L CB 0.443 42.505 42.059 0.004 0.000 1.168 202 L HN 0.154 nan 8.230 nan 0.000 0.434 203 D N 3.413 123.827 120.400 0.023 0.000 2.377 203 D HA 0.177 4.786 4.640 -0.051 0.000 0.245 203 D C -1.977 174.324 176.300 0.002 0.000 1.196 203 D CA -1.913 52.094 54.000 0.012 0.000 0.962 203 D CB 0.406 41.215 40.800 0.015 0.000 1.127 203 D HN 0.126 nan 8.370 nan 0.000 0.471 204 P HA -0.190 nan 4.420 nan 0.000 0.216 204 P C 1.189 178.486 177.300 -0.005 0.000 1.154 204 P CA 2.653 65.750 63.100 -0.006 0.000 0.865 204 P CB -0.071 31.625 31.700 -0.005 0.000 0.789 205 A N -0.522 122.296 122.820 -0.003 0.000 1.877 205 A HA -0.265 4.024 4.320 -0.051 0.000 0.216 205 A C 2.242 179.824 177.584 -0.004 0.000 1.186 205 A CA 1.702 53.737 52.037 -0.003 0.000 0.620 205 A CB -1.333 17.666 19.000 -0.002 0.000 0.822 205 A HN 0.197 nan 8.150 nan 0.000 0.443 206 Q N -1.256 118.543 119.800 -0.001 0.000 2.124 206 Q HA -0.191 4.118 4.340 -0.051 0.000 0.202 206 Q C 2.305 178.302 176.000 -0.006 0.000 0.977 206 Q CA 1.553 57.355 55.803 -0.001 0.000 0.850 206 Q CB -0.167 28.574 28.738 0.006 0.000 0.901 206 Q HN 0.565 nan 8.270 nan 0.000 0.429 207 R N 1.116 121.611 120.500 -0.008 0.000 2.081 207 R HA -0.123 4.186 4.340 -0.051 0.000 0.235 207 R C 1.920 178.211 176.300 -0.015 0.000 1.131 207 R CA 1.688 57.779 56.100 -0.015 0.000 0.960 207 R CB -0.716 29.573 30.300 -0.019 0.000 0.856 207 R HN 0.241 nan 8.270 nan 0.000 0.436 208 A N 0.247 123.060 122.820 -0.012 0.000 1.877 208 A HA -0.034 4.255 4.320 -0.051 0.000 0.216 208 A C 2.398 179.975 177.584 -0.012 0.000 1.186 208 A CA 1.886 53.916 52.037 -0.012 0.000 0.620 208 A CB -1.163 17.832 19.000 -0.009 0.000 0.822 208 A HN 0.497 nan 8.150 nan 0.000 0.443 209 A N -0.361 122.453 122.820 -0.010 0.000 1.969 209 A HA 0.252 4.542 4.320 -0.051 0.000 0.218 209 A C 2.403 179.979 177.584 -0.013 0.000 1.169 209 A CA 1.704 53.735 52.037 -0.010 0.000 0.635 209 A CB -0.889 18.106 19.000 -0.009 0.000 0.810 209 A HN 1.107 nan 8.150 nan 0.000 0.445 210 A N -0.539 122.272 122.820 -0.014 0.000 2.076 210 A HA -0.032 4.257 4.320 -0.051 0.000 0.220 210 A C 2.138 179.711 177.584 -0.018 0.000 1.160 210 A CA 1.500 53.527 52.037 -0.017 0.000 0.653 210 A CB -0.939 18.050 19.000 -0.019 0.000 0.801 210 A HN 0.764 nan 8.150 nan 0.000 0.455 211 V N -0.306 119.598 119.914 -0.017 0.000 2.828 211 V HA -0.186 3.903 4.120 -0.051 0.000 0.260 211 V C 2.595 178.681 176.094 -0.013 0.000 1.101 211 V CA 1.899 64.190 62.300 -0.015 0.000 1.123 211 V CB -0.732 31.083 31.823 -0.014 0.000 0.704 211 V HN 0.619 nan 8.190 nan 0.000 0.493 212 A N -0.449 122.363 122.820 -0.013 0.000 1.972 212 A HA -0.132 4.157 4.320 -0.051 0.000 0.219 212 A C 2.008 179.584 177.584 -0.012 0.000 1.169 212 A CA 1.891 53.921 52.037 -0.012 0.000 0.635 212 A CB -0.459 18.534 19.000 -0.012 0.000 0.810 212 A HN 0.525 nan 8.150 nan 0.000 0.446 213 L N 0.554 121.767 121.223 -0.016 0.000 1.994 213 L HA -0.178 4.131 4.340 -0.051 0.000 0.208 213 L C 3.066 179.930 176.870 -0.010 0.000 1.071 213 L CA 2.431 57.260 54.840 -0.018 0.000 0.745 213 L CB -0.763 41.280 42.059 -0.026 0.000 0.892 213 L HN 0.559 nan 8.230 nan 0.000 0.431 214 S N -0.808 114.887 115.700 -0.008 0.000 2.383 214 S HA -0.122 4.317 4.470 -0.051 0.000 0.227 214 S C 2.153 176.756 174.600 0.005 0.000 1.026 214 S CA 0.730 58.930 58.200 -0.001 0.000 0.981 214 S CB -0.786 62.413 63.200 -0.002 0.000 0.818 214 S HN 0.315 nan 8.310 nan 0.000 0.472 215 A N 2.301 125.121 122.820 0.001 0.000 1.902 215 A HA 0.234 4.523 4.320 -0.051 0.000 0.217 215 A C 2.553 180.143 177.584 0.009 0.000 1.181 215 A CA 1.898 53.937 52.037 0.003 0.000 0.623 215 A CB -1.515 17.483 19.000 -0.004 0.000 0.818 215 A HN 0.863 nan 8.150 nan 0.000 0.443 216 A N -0.293 122.531 122.820 0.005 0.000 1.877 216 A HA -0.018 4.271 4.320 -0.051 0.000 0.216 216 A C 2.192 179.784 177.584 0.015 0.000 1.186 216 A CA 1.470 53.511 52.037 0.008 0.000 0.620 216 A CB -0.606 18.395 19.000 0.001 0.000 0.822 216 A HN 0.466 nan 8.150 nan 0.000 0.443 217 L N -1.194 120.036 121.223 0.011 0.000 2.046 217 L HA -0.150 4.160 4.340 -0.051 0.000 0.208 217 L C 2.894 179.781 176.870 0.028 0.000 1.077 217 L CA 1.893 56.740 54.840 0.011 0.000 0.747 217 L CB -0.784 41.276 42.059 0.002 0.000 0.896 217 L HN 0.490 nan 8.230 nan 0.000 0.432 218 T N -0.627 113.956 114.554 0.048 0.000 2.821 218 T HA -0.088 4.232 4.350 -0.051 0.000 0.267 218 T C 1.877 176.678 174.700 0.168 0.000 1.046 218 T CA 1.204 63.368 62.100 0.106 0.000 1.139 218 T CB 0.040 68.965 68.868 0.096 0.000 0.871 218 T HN 0.398 nan 8.240 nan 0.000 0.454 219 A N 1.277 124.151 122.820 0.090 0.000 1.883 219 A HA 0.159 4.448 4.320 -0.051 0.000 0.217 219 A C 2.745 180.381 177.584 0.088 0.000 1.186 219 A CA 2.152 54.237 52.037 0.081 0.000 0.624 219 A CB -1.425 17.597 19.000 0.036 0.000 0.822 219 A HN 0.652 nan 8.150 nan 0.000 0.444 220 A N -0.102 122.749 122.820 0.051 0.000 1.892 220 A HA 0.065 4.354 4.320 -0.051 0.000 0.218 220 A C 2.534 180.125 177.584 0.012 0.000 1.188 220 A CA 2.483 54.536 52.037 0.027 0.000 0.631 220 A CB -1.161 17.845 19.000 0.011 0.000 0.822 220 A HN 1.206 nan 8.150 nan 0.000 0.447 221 A N -1.402 121.417 122.820 -0.002 0.000 1.978 221 A HA -0.214 4.076 4.320 -0.051 0.000 0.220 221 A C 2.025 179.493 177.584 -0.193 0.000 1.170 221 A CA 1.654 53.632 52.037 -0.098 0.000 0.636 221 A CB -0.862 18.061 19.000 -0.128 0.000 0.810 221 A HN 0.731 nan 8.150 nan 0.000 0.448 222 H N -1.263 117.803 119.070 -0.007 0.000 2.448 222 H HA 0.177 4.702 4.556 -0.050 0.000 0.292 222 H C 2.420 177.745 175.328 -0.005 0.000 1.035 222 H CA 0.958 57.003 56.048 -0.005 0.000 1.349 222 H CB -0.080 29.679 29.762 -0.004 0.000 1.425 222 H HN 0.547 nan 8.280 nan 0.000 0.539 223 A N 1.228 124.100 122.820 0.088 0.000 2.067 223 A HA 0.046 4.336 4.320 -0.051 0.000 0.219 223 A C 2.505 180.099 177.584 0.018 0.000 1.158 223 A CA 0.989 53.054 52.037 0.047 0.000 0.661 223 A CB -0.422 18.600 19.000 0.036 0.000 0.801 223 A HN 0.377 nan 8.150 nan 0.000 0.452 224 A N 0.081 122.899 122.820 -0.004 0.000 2.172 224 A HA -0.024 4.265 4.320 -0.051 0.000 0.216 224 A C 2.248 179.822 177.584 -0.016 0.000 1.154 224 A CA 1.963 53.989 52.037 -0.018 0.000 0.701 224 A CB -1.247 17.730 19.000 -0.038 0.000 0.789 224 A HN 0.741 nan 8.150 nan 0.000 0.465 225 T N -2.376 112.172 114.554 -0.010 0.000 2.803 225 T HA -0.004 4.315 4.350 -0.051 0.000 0.269 225 T C 1.630 176.330 174.700 -0.000 0.000 1.052 225 T CA 1.428 63.525 62.100 -0.004 0.000 1.136 225 T CB -0.410 68.462 68.868 0.006 0.000 0.864 225 T HN 0.584 nan 8.240 nan 0.000 0.467 226 A N 0.998 123.820 122.820 0.004 0.000 2.251 226 A HA 0.626 4.915 4.320 -0.051 0.000 0.209 226 A C 1.319 178.903 177.584 0.001 0.000 1.187 226 A CA 0.384 52.424 52.037 0.004 0.000 0.823 226 A CB -0.846 18.159 19.000 0.008 0.000 0.846 226 A HN 1.420 nan 8.150 nan 0.000 0.486 227 G N -2.871 105.928 108.800 -0.002 0.000 2.541 227 G HA2 0.313 4.242 3.960 -0.051 0.000 0.686 227 G HA3 0.313 4.242 3.960 -0.051 0.000 0.686 227 G C 0.707 175.604 174.900 -0.004 0.000 1.286 227 G CA -0.198 44.900 45.100 -0.004 0.000 0.894 227 G HN 1.170 nan 8.290 nan 0.000 0.575 228 A N -0.721 122.096 122.820 -0.005 0.000 1.902 228 A HA 0.009 4.299 4.320 -0.051 0.000 0.217 228 A C 2.306 179.890 177.584 -0.001 0.000 1.181 228 A CA 2.758 54.792 52.037 -0.005 0.000 0.623 228 A CB -0.500 18.497 19.000 -0.005 0.000 0.818 228 A HN 1.349 nan 8.150 nan 0.000 0.443 229 Q N -0.095 119.706 119.800 0.001 0.000 2.084 229 Q HA -0.038 4.271 4.340 -0.051 0.000 0.202 229 Q C 2.056 178.059 176.000 0.005 0.000 0.978 229 Q CA 2.181 57.986 55.803 0.003 0.000 0.844 229 Q CB -0.599 28.141 28.738 0.003 0.000 0.898 229 Q HN 0.550 nan 8.270 nan 0.000 0.426 230 A N 0.391 123.213 122.820 0.004 0.000 1.883 230 A HA -0.103 4.186 4.320 -0.051 0.000 0.217 230 A C 2.313 179.902 177.584 0.008 0.000 1.186 230 A CA 2.073 54.114 52.037 0.007 0.000 0.624 230 A CB -1.333 17.672 19.000 0.007 0.000 0.822 230 A HN 0.543 nan 8.150 nan 0.000 0.444 231 A N -0.371 122.452 122.820 0.005 0.000 1.858 231 A HA -0.073 4.216 4.320 -0.051 0.000 0.216 231 A C 2.212 179.801 177.584 0.008 0.000 1.190 231 A CA 1.606 53.647 52.037 0.005 0.000 0.617 231 A CB -0.693 18.305 19.000 -0.004 0.000 0.827 231 A HN 0.469 nan 8.150 nan 0.000 0.443 232 L N -0.574 120.653 121.223 0.007 0.000 2.046 232 L HA -0.191 4.119 4.340 -0.051 0.000 0.208 232 L C 2.049 178.926 176.870 0.011 0.000 1.077 232 L CA 1.472 56.318 54.840 0.010 0.000 0.747 232 L CB -0.565 41.501 42.059 0.011 0.000 0.896 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 D N -0.076 120.330 120.400 0.010 0.000 2.144 233 D HA -0.114 4.495 4.640 -0.051 0.000 0.200 233 D C 2.231 178.536 176.300 0.009 0.000 0.978 233 D CA 1.293 55.298 54.000 0.009 0.000 0.833 233 D CB -0.074 40.731 40.800 0.008 0.000 0.961 233 D HN 0.291 nan 8.370 nan 0.000 0.470 234 A N 1.180 124.006 122.820 0.011 0.000 1.883 234 A HA -0.109 4.181 4.320 -0.051 0.000 0.217 234 A C 2.325 179.916 177.584 0.012 0.000 1.186 234 A CA 2.441 54.486 52.037 0.013 0.000 0.624 234 A CB -0.865 18.146 19.000 0.019 0.000 0.822 234 A HN 0.240 nan 8.150 nan 0.000 0.444 235 A N -0.403 122.424 122.820 0.012 0.000 1.902 235 A HA -0.152 4.138 4.320 -0.051 0.000 0.217 235 A C 2.190 179.779 177.584 0.007 0.000 1.181 235 A CA 2.186 54.229 52.037 0.010 0.000 0.623 235 A CB -0.454 18.553 19.000 0.011 0.000 0.818 235 A HN 0.485 nan 8.150 nan 0.000 0.443 236 R N 0.218 120.724 120.500 0.009 0.000 2.081 236 R HA -0.032 4.277 4.340 -0.051 0.000 0.235 236 R C 2.125 178.427 176.300 0.005 0.000 1.131 236 R CA 1.931 58.036 56.100 0.008 0.000 0.960 236 R CB -0.853 29.453 30.300 0.010 0.000 0.856 236 R HN 0.390 nan 8.270 nan 0.000 0.436 237 A N -0.231 122.592 122.820 0.005 0.000 1.883 237 A HA -0.113 4.176 4.320 -0.051 0.000 0.217 237 A C 2.319 179.904 177.584 0.001 0.000 1.186 237 A CA 1.871 53.910 52.037 0.003 0.000 0.624 237 A CB -0.777 18.225 19.000 0.004 0.000 0.822 237 A HN 0.190 nan 8.150 nan 0.000 0.444 238 V N -0.003 119.912 119.914 0.002 0.000 2.295 238 V HA -0.256 3.833 4.120 -0.051 0.000 0.246 238 V C 2.573 178.665 176.094 -0.003 0.000 1.049 238 V CA 2.004 64.303 62.300 -0.001 0.000 1.024 238 V CB -0.841 30.982 31.823 0.001 0.000 0.648 238 V HN 0.558 nan 8.190 nan 0.000 0.447 239 L N -0.190 121.031 121.223 -0.003 0.000 2.083 239 L HA -0.179 4.130 4.340 -0.051 0.000 0.209 239 L C 2.333 179.199 176.870 -0.006 0.000 1.083 239 L CA 1.498 56.334 54.840 -0.007 0.000 0.752 239 L CB -0.752 41.302 42.059 -0.009 0.000 0.899 239 L HN 0.312 nan 8.230 nan 0.000 0.433 240 D N 0.245 120.643 120.400 -0.003 0.000 2.218 240 D HA -0.141 4.468 4.640 -0.051 0.000 0.204 240 D C 2.085 178.383 176.300 -0.003 0.000 0.976 240 D CA 1.384 55.383 54.000 -0.002 0.000 0.853 240 D CB 0.033 40.833 40.800 0.000 0.000 0.939 240 D HN 0.329 nan 8.370 nan 0.000 0.481 241 A N -0.028 122.790 122.820 -0.003 0.000 2.206 241 A HA 0.364 4.653 4.320 -0.051 0.000 0.211 241 A C 1.115 178.696 177.584 -0.005 0.000 1.158 241 A CA 0.486 52.521 52.037 -0.004 0.000 0.761 241 A CB 0.000 18.998 19.000 -0.004 0.000 0.801 241 A HN 0.152 nan 8.150 nan 0.000 0.473 242 A N 1.623 124.439 122.820 -0.006 0.000 2.260 242 A HA 0.602 4.891 4.320 -0.051 0.000 0.308 242 A C -2.589 174.991 177.584 -0.007 0.000 1.254 242 A CA -1.799 50.233 52.037 -0.008 0.000 0.874 242 A CB 0.162 19.157 19.000 -0.010 0.000 1.153 242 A HN 0.191 nan 8.150 nan 0.000 0.527 243 P HA 0.201 nan 4.420 nan 0.000 0.265 243 P C 0.803 178.099 177.300 -0.007 0.000 1.222 243 P CA 1.359 64.455 63.100 -0.006 0.000 0.767 243 P CB 0.563 32.260 31.700 -0.005 0.000 0.801 244 G N 2.162 110.958 108.800 -0.007 0.000 2.176 244 G HA2 -0.186 3.743 3.960 -0.051 0.000 0.252 244 G HA3 -0.186 3.743 3.960 -0.051 0.000 0.252 244 G C -0.110 174.785 174.900 -0.009 0.000 1.024 244 G CA -0.245 44.851 45.100 -0.007 0.000 0.755 244 G HN 0.518 nan 8.290 nan 0.000 0.507 245 V N 0.596 120.503 119.914 -0.011 0.000 2.350 245 V HA 0.720 4.810 4.120 -0.051 0.000 0.276 245 V C 0.659 176.743 176.094 -0.017 0.000 1.028 245 V CA -0.115 62.175 62.300 -0.016 0.000 0.860 245 V CB 1.475 33.287 31.823 -0.018 0.000 0.990 245 V HN 1.109 nan 8.190 nan 0.000 0.453 246 A N 5.594 128.402 122.820 -0.021 0.000 2.273 246 A HA 0.674 4.963 4.320 -0.051 0.000 0.320 246 A C -0.321 177.244 177.584 -0.032 0.000 1.358 246 A CA -0.451 51.574 52.037 -0.020 0.000 0.910 246 A CB 0.660 19.651 19.000 -0.015 0.000 1.159 246 A HN 0.638 nan 8.150 nan 0.000 0.526 247 V N 3.405 123.301 119.914 -0.029 0.000 2.479 247 V HA 0.013 4.102 4.120 -0.051 0.000 0.281 247 V C 1.206 177.278 176.094 -0.036 0.000 1.031 247 V CA 0.325 62.599 62.300 -0.045 0.000 1.038 247 V CB 0.941 32.748 31.823 -0.027 0.000 0.981 247 V HN 1.040 nan 8.190 nan 0.000 0.478 248 D N 3.583 123.936 120.400 -0.079 0.000 2.106 248 D HA -0.008 4.601 4.640 -0.051 0.000 0.203 248 D C 0.170 176.508 176.300 0.064 0.000 0.977 248 D CA 1.464 55.442 54.000 -0.036 0.000 0.844 248 D CB 0.298 41.035 40.800 -0.106 0.000 1.002 248 D HN 0.653 nan 8.370 nan 0.000 0.461 249 Y N -1.661 118.647 120.300 0.014 0.000 2.609 249 Y HA 0.599 5.117 4.550 -0.053 0.000 0.336 249 Y C -1.812 174.096 175.900 0.013 0.000 1.129 249 Y CA -1.741 56.368 58.100 0.015 0.000 1.040 249 Y CB 0.949 39.421 38.460 0.020 0.000 1.310 249 Y HN -0.143 nan 8.280 nan 0.000 0.460 250 L N 2.317 123.702 121.223 0.271 0.000 2.491 250 L HA 0.624 4.933 4.340 -0.051 0.000 0.267 250 L C -1.632 175.339 176.870 0.168 0.000 0.971 250 L CA -0.248 54.703 54.840 0.185 0.000 0.857 250 L CB 1.846 43.950 42.059 0.076 0.000 1.226 250 L HN 0.863 nan 8.230 nan 0.000 0.408 251 E N 4.199 124.502 120.200 0.171 0.000 2.292 251 E HA 0.457 4.776 4.350 -0.051 0.000 0.272 251 E C -1.758 174.867 176.600 0.042 0.000 0.881 251 E CA -0.966 55.480 56.400 0.076 0.000 0.754 251 E CB 2.988 32.698 29.700 0.016 0.000 1.201 251 E HN 0.506 nan 8.360 nan 0.000 0.425 252 L N 3.431 124.663 121.223 0.016 0.000 2.287 252 L HA 0.468 4.777 4.340 -0.051 0.000 0.287 252 L C -0.831 176.033 176.870 -0.010 0.000 1.022 252 L CA -0.006 54.833 54.840 -0.002 0.000 0.814 252 L CB 0.607 42.663 42.059 -0.004 0.000 1.217 252 L HN 0.459 nan 8.230 nan 0.000 0.420 253 R N 2.507 122.998 120.500 -0.016 0.000 2.912 253 R HA 0.390 4.699 4.340 -0.051 0.000 0.262 253 R C -1.115 175.179 176.300 -0.009 0.000 1.057 253 R CA -1.139 54.954 56.100 -0.012 0.000 0.981 253 R CB 1.296 31.592 30.300 -0.006 0.000 1.201 253 R HN 0.699 nan 8.270 nan 0.000 0.484 254 D N 0.459 120.857 120.400 -0.002 0.000 2.378 254 D HA -0.032 4.577 4.640 -0.051 0.000 0.238 254 D C 1.451 177.771 176.300 0.032 0.000 1.180 254 D CA -0.063 53.940 54.000 0.005 0.000 0.895 254 D CB 0.728 41.529 40.800 0.001 0.000 1.192 254 D HN 0.511 nan 8.370 nan 0.000 0.438 255 I N -0.137 120.460 120.570 0.044 0.000 2.454 255 I HA 0.059 4.198 4.170 -0.051 0.000 0.254 255 I C 1.769 177.984 176.117 0.163 0.000 1.156 255 I CA 1.275 62.644 61.300 0.115 0.000 1.433 255 I CB -0.442 37.618 38.000 0.101 0.000 1.082 255 I HN 0.368 nan 8.210 nan 0.000 0.432 256 G N 0.637 109.476 108.800 0.064 0.000 2.985 256 G HA2 0.241 4.170 3.960 -0.051 0.000 0.209 256 G HA3 0.241 4.170 3.960 -0.051 0.000 0.209 256 G C 1.138 176.036 174.900 -0.003 0.000 1.165 256 G CA 0.196 45.302 45.100 0.011 0.000 0.776 256 G HN 0.526 nan 8.290 nan 0.000 0.541 257 L N -1.884 119.359 121.223 0.033 0.000 4.988 257 L HA -0.211 4.098 4.340 -0.051 0.000 0.439 257 L C 1.635 178.486 176.870 -0.031 0.000 1.080 257 L CA 0.341 55.186 54.840 0.009 0.000 1.018 257 L CB -1.909 40.156 42.059 0.010 0.000 1.945 257 L HN 0.357 nan 8.230 nan 0.000 0.782 258 G N 0.172 108.951 108.800 -0.035 0.000 2.543 258 G HA2 0.548 4.477 3.960 -0.051 0.000 0.267 258 G HA3 0.548 4.477 3.960 -0.051 0.000 0.267 258 G C -1.981 172.898 174.900 -0.036 0.000 1.406 258 G CA -0.007 45.065 45.100 -0.046 0.000 1.048 258 G HN 0.108 nan 8.290 nan 0.000 0.548 259 P HA 0.249 nan 4.420 nan 0.000 0.225 259 P C -0.780 176.506 177.300 -0.023 0.000 1.768 259 P CA 0.461 63.544 63.100 -0.028 0.000 0.943 259 P CB -0.234 31.450 31.700 -0.028 0.000 1.936 260 M N 1.862 121.449 119.600 -0.021 0.000 2.446 260 M HA 0.426 4.875 4.480 -0.051 0.000 0.294 260 M C -2.557 173.735 176.300 -0.014 0.000 1.158 260 M CA -2.200 53.090 55.300 -0.016 0.000 0.899 260 M CB 3.363 35.953 32.600 -0.015 0.000 1.687 260 M HN -0.131 nan 8.290 nan 0.000 0.455 261 P HA 0.165 nan 4.420 nan 0.000 0.277 261 P C -0.930 176.364 177.300 -0.010 0.000 1.240 261 P CA -0.579 62.515 63.100 -0.011 0.000 0.798 261 P CB 0.842 32.536 31.700 -0.010 0.000 0.979 262 L N 3.219 124.436 121.223 -0.010 0.000 2.584 262 L HA -0.044 4.265 4.340 -0.051 0.000 0.272 262 L C 1.330 178.195 176.870 -0.009 0.000 1.195 262 L CA 0.433 55.267 54.840 -0.010 0.000 0.920 262 L CB -0.077 41.976 42.059 -0.011 0.000 1.173 262 L HN 0.616 nan 8.230 nan 0.000 0.489 263 N N 3.662 122.356 118.700 -0.009 0.000 1.785 263 N HA 0.102 4.811 4.740 -0.051 0.000 0.207 263 N C 1.056 176.560 175.510 -0.010 0.000 1.228 263 N CA 0.437 53.481 53.050 -0.009 0.000 0.988 263 N CB -0.259 38.223 38.487 -0.008 0.000 1.281 263 N HN 0.449 nan 8.380 nan 0.000 0.374 264 G N -0.712 108.082 108.800 -0.010 0.000 2.494 264 G HA2 0.096 4.025 3.960 -0.051 0.000 0.216 264 G HA3 0.096 4.025 3.960 -0.051 0.000 0.216 264 G C -0.055 174.835 174.900 -0.016 0.000 1.140 264 G CA 0.264 45.357 45.100 -0.012 0.000 0.801 264 G HN 0.469 nan 8.290 nan 0.000 0.536 265 S N -0.381 115.311 115.700 -0.014 0.000 2.519 265 S HA 0.686 5.125 4.470 -0.051 0.000 0.309 265 S C 0.110 174.700 174.600 -0.017 0.000 1.100 265 S CA -0.323 57.867 58.200 -0.016 0.000 1.059 265 S CB 1.790 64.985 63.200 -0.007 0.000 1.008 265 S HN 0.522 nan 8.310 nan 0.000 0.478 266 G N 1.524 110.305 108.800 -0.032 0.000 2.798 266 G HA2 0.763 4.692 3.960 -0.051 0.000 0.286 266 G HA3 0.763 4.692 3.960 -0.051 0.000 0.286 266 G C -1.573 173.278 174.900 -0.081 0.000 1.389 266 G CA -0.802 44.274 45.100 -0.040 0.000 0.894 266 G HN 0.494 nan 8.290 nan 0.000 0.488 267 R N -0.814 119.624 120.500 -0.103 0.000 2.532 267 R HA 0.595 4.904 4.340 -0.051 0.000 0.297 267 R C -1.591 174.637 176.300 -0.121 0.000 0.984 267 R CA -0.667 55.313 56.100 -0.201 0.000 0.884 267 R CB 1.586 31.638 30.300 -0.413 0.000 1.182 267 R HN 0.453 nan 8.270 nan 0.000 0.442 268 L N 5.522 126.682 121.223 -0.105 0.000 2.272 268 L HA 0.587 4.896 4.340 -0.051 0.000 0.289 268 L C -1.674 175.185 176.870 -0.019 0.000 1.032 268 L CA -0.335 54.482 54.840 -0.039 0.000 0.810 268 L CB 1.111 43.154 42.059 -0.027 0.000 1.205 268 L HN 0.617 nan 8.230 nan 0.000 0.422 269 L N 5.834 127.092 121.223 0.057 0.000 2.365 269 L HA 0.766 5.076 4.340 -0.051 0.000 0.273 269 L C -0.584 176.415 176.870 0.214 0.000 1.000 269 L CA -0.587 54.341 54.840 0.147 0.000 0.819 269 L CB 1.980 44.180 42.059 0.234 0.000 1.284 269 L HN 0.401 nan 8.230 nan 0.000 0.418 270 V N 1.747 121.713 119.914 0.088 0.000 2.876 270 V HA 0.967 5.057 4.120 -0.051 0.000 0.312 270 V C -1.183 174.700 176.094 -0.353 0.000 1.085 270 V CA -0.256 61.984 62.300 -0.101 0.000 0.945 270 V CB 2.051 33.837 31.823 -0.062 0.000 1.017 270 V HN 0.885 nan 8.190 nan 0.000 0.428 271 A N 4.578 126.978 122.820 -0.699 0.000 2.398 271 A HA 1.038 5.327 4.320 -0.051 0.000 0.301 271 A C -0.612 176.761 177.584 -0.351 0.000 1.041 271 A CA 0.010 51.706 52.037 -0.570 0.000 0.711 271 A CB 1.791 20.273 19.000 -0.863 0.000 1.240 271 A HN 2.121 nan 8.150 nan 0.000 0.420 272 A N 2.047 124.753 122.820 -0.190 0.000 2.572 272 A HA 0.831 5.120 4.320 -0.051 0.000 0.295 272 A C -0.699 176.841 177.584 -0.073 0.000 1.072 272 A CA -0.715 51.254 52.037 -0.114 0.000 0.691 272 A CB 1.306 20.255 19.000 -0.086 0.000 1.291 272 A HN 0.809 nan 8.150 nan 0.000 0.404 273 R N 0.265 120.735 120.500 -0.050 0.000 2.460 273 R HA 0.627 4.936 4.340 -0.051 0.000 0.303 273 R C -1.602 174.686 176.300 -0.020 0.000 0.968 273 R CA -0.556 55.526 56.100 -0.030 0.000 0.889 273 R CB 1.479 31.765 30.300 -0.025 0.000 1.123 273 R HN 0.480 nan 8.270 nan 0.000 0.455 274 L N 2.973 124.190 121.223 -0.011 0.000 2.324 274 L HA 0.352 4.661 4.340 -0.051 0.000 0.274 274 L C 0.927 177.798 176.870 0.001 0.000 1.012 274 L CA 0.328 55.166 54.840 -0.005 0.000 0.859 274 L CB 1.564 43.622 42.059 -0.002 0.000 1.224 274 L HN 0.970 nan 8.230 nan 0.000 0.429 275 G N 2.414 111.212 108.800 -0.002 0.000 2.629 275 G HA2 -0.429 3.501 3.960 -0.051 0.000 0.313 275 G HA3 -0.429 3.501 3.960 -0.051 0.000 0.313 275 G C 0.855 175.750 174.900 -0.008 0.000 1.217 275 G CA 0.744 45.842 45.100 -0.003 0.000 0.994 275 G HN 0.678 nan 8.290 nan 0.000 0.549 276 T N -1.952 112.595 114.554 -0.011 0.000 3.107 276 T HA 0.405 4.725 4.350 -0.051 0.000 0.249 276 T C 0.990 175.680 174.700 -0.017 0.000 1.096 276 T CA 1.476 63.563 62.100 -0.022 0.000 1.012 276 T CB 0.046 68.888 68.868 -0.044 0.000 0.977 276 T HN 0.744 nan 8.240 nan 0.000 0.527 277 T N 2.944 117.502 114.554 0.008 0.000 2.749 277 T HA 0.383 4.703 4.350 -0.051 0.000 0.295 277 T C -0.217 174.494 174.700 0.019 0.000 0.936 277 T CA -0.551 61.571 62.100 0.037 0.000 1.060 277 T CB 1.210 70.129 68.868 0.085 0.000 0.904 277 T HN 0.269 nan 8.240 nan 0.000 0.500 278 R N 3.790 124.300 120.500 0.017 0.000 2.229 278 R HA 0.525 4.834 4.340 -0.051 0.000 0.328 278 R C -0.868 175.432 176.300 -0.000 0.000 1.009 278 R CA -0.514 55.582 56.100 -0.007 0.000 0.864 278 R CB 0.352 30.642 30.300 -0.018 0.000 1.085 278 R HN 0.580 nan 8.270 nan 0.000 0.453 279 L N 5.714 126.924 121.223 -0.022 0.000 2.334 279 L HA 0.557 4.866 4.340 -0.051 0.000 0.273 279 L C -0.551 176.292 176.870 -0.045 0.000 1.013 279 L CA -1.020 53.809 54.840 -0.018 0.000 0.816 279 L CB 1.708 43.755 42.059 -0.020 0.000 1.278 279 L HN 0.474 nan 8.230 nan 0.000 0.431 280 L N 1.354 122.567 121.223 -0.016 0.000 2.341 280 L HA 0.692 5.001 4.340 -0.051 0.000 0.267 280 L C -1.130 175.745 176.870 0.008 0.000 1.009 280 L CA -0.604 54.228 54.840 -0.014 0.000 0.819 280 L CB 2.175 44.264 42.059 0.050 0.000 1.323 280 L HN 0.516 nan 8.230 nan 0.000 0.425 281 D N 0.676 121.081 120.400 0.008 0.000 2.599 281 D HA 0.464 5.073 4.640 -0.051 0.000 0.252 281 D C -1.763 174.556 176.300 0.032 0.000 1.232 281 D CA -0.335 53.678 54.000 0.022 0.000 0.819 281 D CB 2.684 43.485 40.800 0.001 0.000 1.401 281 D HN 0.718 nan 8.370 nan 0.000 0.429 282 N N 0.364 119.077 118.700 0.021 0.000 2.708 282 N HA 0.676 5.386 4.740 -0.051 0.000 0.257 282 N C -1.702 173.773 175.510 -0.058 0.000 1.373 282 N CA -0.756 52.282 53.050 -0.020 0.000 0.843 282 N CB 1.833 40.301 38.487 -0.032 0.000 1.503 282 N HN 0.401 nan 8.380 nan 0.000 0.504 283 I N -0.320 120.186 120.570 -0.107 0.000 2.918 283 I HA 0.698 4.837 4.170 -0.051 0.000 0.301 283 I C -0.926 175.102 176.117 -0.148 0.000 1.312 283 I CA -1.096 60.144 61.300 -0.099 0.000 1.007 283 I CB 2.094 40.065 38.000 -0.049 0.000 1.281 283 I HN 0.960 nan 8.210 nan 0.000 0.440 284 A N 7.117 129.861 122.820 -0.126 0.000 2.477 284 A HA 0.529 4.818 4.320 -0.051 0.000 0.246 284 A C -0.684 176.844 177.584 -0.094 0.000 1.078 284 A CA 0.201 52.169 52.037 -0.115 0.000 0.770 284 A CB -0.012 18.946 19.000 -0.071 0.000 1.011 284 A HN 0.460 nan 8.150 nan 0.000 0.494 285 I N 2.247 122.765 120.570 -0.087 0.000 2.498 285 I HA 0.349 4.488 4.170 -0.051 0.000 0.290 285 I C -0.597 175.483 176.117 -0.061 0.000 1.032 285 I CA -0.474 60.782 61.300 -0.074 0.000 1.073 285 I CB 1.844 39.807 38.000 -0.062 0.000 1.251 285 I HN 0.592 nan 8.210 nan 0.000 0.426 286 E N 5.805 125.967 120.200 -0.064 0.000 2.145 286 E HA 0.446 4.765 4.350 -0.051 0.000 0.270 286 E C -0.486 176.088 176.600 -0.043 0.000 0.906 286 E CA -0.783 55.588 56.400 -0.049 0.000 0.761 286 E CB 2.558 32.229 29.700 -0.049 0.000 1.116 286 E HN 0.271 nan 8.360 nan 0.000 0.408 287 I N 1.929 122.481 120.570 -0.031 0.000 2.371 287 I HA 0.386 4.525 4.170 -0.051 0.000 0.290 287 I C 1.193 177.299 176.117 -0.019 0.000 1.028 287 I CA 0.424 61.709 61.300 -0.024 0.000 1.345 287 I CB 0.144 38.133 38.000 -0.018 0.000 1.407 287 I HN 0.639 nan 8.210 nan 0.000 0.501 288 G N 0.000 108.790 108.800 -0.017 0.000 5.446 288 G HA2 0.000 3.929 3.960 -0.051 0.000 0.244 288 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925