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 1n2b_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 0.000 176.088 176.117 -0.048 0.000 1.063 3 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 3 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 4 P HA 0.414 nan 4.420 nan 0.000 0.274 4 P C -0.201 177.150 177.300 0.085 0.000 1.256 4 P CA -0.442 62.672 63.100 0.022 0.000 0.795 4 P CB 0.707 32.426 31.700 0.032 0.000 1.038 5 A N 0.710 123.589 122.820 0.098 0.000 2.565 5 A HA 0.236 4.557 4.320 0.001 0.000 0.237 5 A C -0.490 177.124 177.584 0.051 0.000 1.053 5 A CA 0.247 52.282 52.037 -0.003 0.000 0.755 5 A CB -0.877 18.087 19.000 -0.060 0.000 0.980 5 A HN 0.524 nan 8.150 nan 0.000 0.506 6 F N 3.690 123.488 119.950 -0.254 0.000 2.562 6 F HA 0.424 4.952 4.527 0.001 0.000 0.319 6 F C -0.687 174.931 175.800 -0.303 0.000 1.154 6 F CA -0.706 57.200 58.000 -0.156 0.000 0.931 6 F CB 1.463 40.457 39.000 -0.010 0.000 1.198 6 F HN 0.621 nan 8.300 nan 0.000 0.444 7 H N 6.886 125.548 119.070 -0.679 0.000 2.690 7 H HA 0.298 4.855 4.556 0.001 0.000 0.280 7 H C -2.491 172.364 175.328 -0.789 0.000 1.138 7 H CA -1.933 53.789 56.048 -0.543 0.000 1.241 7 H CB 0.753 30.345 29.762 -0.285 0.000 1.394 7 H HN 0.382 nan 8.280 nan 0.000 0.489 8 P HA -0.002 nan 4.420 nan 0.000 0.266 8 P C 1.063 178.270 177.300 -0.155 0.000 1.195 8 P CA 0.881 63.770 63.100 -0.352 0.000 0.768 8 P CB 1.083 32.759 31.700 -0.040 0.000 0.838 9 G N 1.684 110.435 108.800 -0.082 0.000 2.225 9 G HA2 -0.203 3.757 3.960 0.001 0.000 0.254 9 G HA3 -0.203 3.757 3.960 0.001 0.000 0.254 9 G C -0.001 174.866 174.900 -0.055 0.000 0.988 9 G CA 0.013 45.087 45.100 -0.043 0.000 0.625 9 G HN 0.619 nan 8.290 nan 0.000 0.527 10 E N -0.716 119.428 120.200 -0.092 0.000 2.281 10 E HA 0.629 4.979 4.350 0.001 0.000 0.262 10 E C -0.764 175.796 176.600 -0.067 0.000 0.933 10 E CA -1.206 55.148 56.400 -0.076 0.000 0.809 10 E CB 2.071 31.719 29.700 -0.086 0.000 1.242 10 E HN 0.168 nan 8.360 nan 0.000 0.418 11 L N 2.363 123.557 121.223 -0.048 0.000 2.315 11 L HA 0.185 4.526 4.340 0.001 0.000 0.283 11 L C -0.728 176.102 176.870 -0.067 0.000 1.089 11 L CA 0.066 54.885 54.840 -0.035 0.000 0.833 11 L CB 0.009 42.051 42.059 -0.028 0.000 1.170 11 L HN 0.331 nan 8.230 nan 0.000 0.442 12 N N 4.701 123.354 118.700 -0.078 0.000 2.425 12 N HA 0.327 5.068 4.740 0.001 0.000 0.268 12 N C -1.233 174.054 175.510 -0.372 0.000 0.991 12 N CA -0.423 52.489 53.050 -0.229 0.000 0.931 12 N CB 2.161 40.557 38.487 -0.151 0.000 1.130 12 N HN 0.348 nan 8.380 nan 0.000 0.493 13 V N 3.742 123.401 119.914 -0.424 0.000 2.370 13 V HA 0.399 4.519 4.120 0.001 0.000 0.283 13 V C -0.885 174.973 176.094 -0.392 0.000 1.023 13 V CA -0.554 61.576 62.300 -0.283 0.000 0.857 13 V CB 0.137 31.894 31.823 -0.110 0.000 0.985 13 V HN 0.507 nan 8.190 nan 0.000 0.443 14 Y N 2.045 122.434 120.300 0.148 0.000 2.425 14 Y HA 0.406 4.957 4.550 0.001 0.000 0.344 14 Y C 1.099 177.140 175.900 0.236 0.000 0.969 14 Y CA -0.616 57.579 58.100 0.158 0.000 1.052 14 Y CB 2.490 41.029 38.460 0.131 0.000 1.215 14 Y HN 0.639 nan 8.280 nan 0.000 0.451 15 S N 0.635 116.526 115.700 0.319 0.000 2.514 15 S HA 0.361 4.831 4.470 0.001 0.000 0.223 15 S C 0.812 175.580 174.600 0.280 0.000 1.046 15 S CA 0.083 58.415 58.200 0.220 0.000 0.914 15 S CB 0.134 63.395 63.200 0.101 0.000 0.807 15 S HN 0.613 nan 8.310 nan 0.000 0.497 16 A N 3.234 126.201 122.820 0.246 0.000 2.404 16 A HA 0.588 4.908 4.320 0.001 0.000 0.273 16 A C -1.403 176.279 177.584 0.163 0.000 1.144 16 A CA -1.479 50.657 52.037 0.165 0.000 0.806 16 A CB 0.131 19.181 19.000 0.084 0.000 1.080 16 A HN 0.200 nan 8.150 nan 0.000 0.509 17 P HA -0.181 nan 4.420 nan 0.000 0.216 17 P C 1.785 178.978 177.300 -0.177 0.000 1.153 17 P CA 2.062 65.156 63.100 -0.010 0.000 0.858 17 P CB 0.190 31.919 31.700 0.050 0.000 0.789 18 G N -0.395 108.344 108.800 -0.102 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 1.222 176.011 174.900 -0.184 0.000 1.141 18 G CA 1.027 46.050 45.100 -0.127 0.000 0.763 18 G HN 0.190 nan 8.290 nan 0.000 0.554 19 D N -0.176 120.114 120.400 -0.183 0.000 2.097 19 D HA -0.089 4.551 4.640 0.001 0.000 0.195 19 D C 2.574 178.551 176.300 -0.539 0.000 0.989 19 D CA 0.823 54.642 54.000 -0.302 0.000 0.827 19 D CB -0.645 40.034 40.800 -0.202 0.000 0.966 19 D HN 0.138 nan 8.370 nan 0.000 0.456 20 V N 0.575 120.174 119.914 -0.526 0.000 2.515 20 V HA -0.142 3.978 4.120 0.001 0.000 0.250 20 V C 2.113 177.924 176.094 -0.472 0.000 1.058 20 V CA 1.855 63.799 62.300 -0.594 0.000 1.064 20 V CB -0.378 31.008 31.823 -0.730 0.000 0.675 20 V HN 0.176 nan 8.190 nan 0.000 0.461 21 A N -0.270 122.306 122.820 -0.407 0.000 1.877 21 A HA -0.224 4.096 4.320 0.001 0.000 0.216 21 A C 1.967 179.402 177.584 -0.249 0.000 1.186 21 A CA 2.018 53.880 52.037 -0.291 0.000 0.620 21 A CB -0.751 18.112 19.000 -0.228 0.000 0.822 21 A HN 0.592 nan 8.150 nan 0.000 0.443 22 D N -0.231 120.018 120.400 -0.251 0.000 2.117 22 D HA -0.104 4.536 4.640 0.001 0.000 0.197 22 D C 2.104 178.254 176.300 -0.249 0.000 0.987 22 D CA 1.512 55.383 54.000 -0.216 0.000 0.829 22 D CB -0.538 40.147 40.800 -0.192 0.000 0.961 22 D HN 0.214 nan 8.370 nan 0.000 0.460 23 V N 0.701 120.409 119.914 -0.343 0.000 2.343 23 V HA -0.215 3.906 4.120 0.001 0.000 0.247 23 V C 2.603 178.497 176.094 -0.332 0.000 1.051 23 V CA 1.856 63.930 62.300 -0.377 0.000 1.036 23 V CB -0.608 30.914 31.823 -0.503 0.000 0.654 23 V HN 0.197 nan 8.190 nan 0.000 0.451 24 S N -0.267 115.259 115.700 -0.290 0.000 2.368 24 S HA -0.267 4.204 4.470 0.001 0.000 0.225 24 S C 2.181 176.675 174.600 -0.177 0.000 1.030 24 S CA 1.986 60.055 58.200 -0.220 0.000 0.999 24 S CB -0.254 62.831 63.200 -0.191 0.000 0.844 24 S HN 0.498 nan 8.310 nan 0.000 0.459 25 R N 1.279 121.678 120.500 -0.168 0.000 2.073 25 R HA 0.108 4.449 4.340 0.001 0.000 0.234 25 R C 2.365 178.590 176.300 -0.125 0.000 1.134 25 R CA 1.808 57.831 56.100 -0.128 0.000 0.952 25 R CB -1.164 29.065 30.300 -0.119 0.000 0.850 25 R HN 0.425 nan 8.270 nan 0.000 0.433 26 A N 0.407 123.137 122.820 -0.151 0.000 1.883 26 A HA -0.140 4.180 4.320 0.001 0.000 0.217 26 A C 2.268 179.767 177.584 -0.142 0.000 1.186 26 A CA 1.652 53.606 52.037 -0.138 0.000 0.624 26 A CB -0.731 18.175 19.000 -0.156 0.000 0.822 26 A HN 0.358 nan 8.150 nan 0.000 0.444 27 L N -1.201 119.907 121.223 -0.191 0.000 2.046 27 L HA -0.192 4.149 4.340 0.001 0.000 0.208 27 L C 2.801 179.608 176.870 -0.105 0.000 1.077 27 L CA 1.851 56.588 54.840 -0.173 0.000 0.747 27 L CB -0.431 41.490 42.059 -0.230 0.000 0.896 27 L HN 0.469 nan 8.230 nan 0.000 0.432 28 R N 0.474 120.915 120.500 -0.098 0.000 2.096 28 R HA -0.160 4.180 4.340 0.001 0.000 0.235 28 R C 2.235 178.503 176.300 -0.053 0.000 1.127 28 R CA 1.295 57.355 56.100 -0.065 0.000 0.968 28 R CB -0.191 30.071 30.300 -0.064 0.000 0.861 28 R HN 0.327 nan 8.270 nan 0.000 0.440 29 L N 0.243 121.430 121.223 -0.061 0.000 2.275 29 L HA -0.070 4.271 4.340 0.001 0.000 0.215 29 L C 1.932 178.779 176.870 -0.038 0.000 1.119 29 L CA 1.517 56.328 54.840 -0.047 0.000 0.790 29 L CB -0.299 41.729 42.059 -0.052 0.000 0.919 29 L HN 0.404 nan 8.230 nan 0.000 0.443 30 T N -4.306 110.223 114.554 -0.042 0.000 3.144 30 T HA 0.315 4.666 4.350 0.001 0.000 0.249 30 T C 1.362 176.050 174.700 -0.020 0.000 1.089 30 T CA 0.433 62.515 62.100 -0.029 0.000 0.989 30 T CB 0.723 69.574 68.868 -0.029 0.000 0.992 30 T HN 0.442 nan 8.240 nan 0.000 0.540 31 G N 1.532 110.319 108.800 -0.022 0.000 2.213 31 G HA2 -0.206 3.754 3.960 0.001 0.000 0.226 31 G HA3 -0.206 3.754 3.960 0.001 0.000 0.226 31 G C 0.257 175.151 174.900 -0.010 0.000 0.992 31 G CA -0.570 44.522 45.100 -0.013 0.000 0.632 31 G HN 0.553 nan 8.290 nan 0.000 0.511 32 R N 0.694 121.184 120.500 -0.017 0.000 2.594 32 R HA 0.430 4.770 4.340 0.001 0.000 0.272 32 R C 0.499 176.793 176.300 -0.010 0.000 1.074 32 R CA -0.151 55.943 56.100 -0.011 0.000 1.105 32 R CB 0.335 30.623 30.300 -0.021 0.000 1.008 32 R HN 0.374 nan 8.270 nan 0.000 0.472 33 R N 1.114 121.617 120.500 0.006 0.000 2.255 33 R HA 0.290 4.630 4.340 0.001 0.000 0.326 33 R C -0.478 175.835 176.300 0.022 0.000 0.986 33 R CA -0.640 55.470 56.100 0.016 0.000 0.847 33 R CB 1.446 31.766 30.300 0.033 0.000 1.111 33 R HN 0.231 nan 8.270 nan 0.000 0.452 34 V N 5.408 125.330 119.914 0.015 0.000 2.461 34 V HA 0.233 4.353 4.120 0.001 0.000 0.275 34 V C 0.326 176.460 176.094 0.067 0.000 1.047 34 V CA -0.083 62.228 62.300 0.017 0.000 0.955 34 V CB 1.254 33.067 31.823 -0.016 0.000 0.988 34 V HN 0.627 nan 8.190 nan 0.000 0.471 35 M N 5.956 125.608 119.600 0.086 0.000 2.364 35 M HA 0.546 5.027 4.480 0.001 0.000 0.334 35 M C -0.893 175.489 176.300 0.137 0.000 1.107 35 M CA -0.790 54.617 55.300 0.179 0.000 0.988 35 M CB 1.558 34.230 32.600 0.120 0.000 1.673 35 M HN 0.505 nan 8.290 nan 0.000 0.441 36 L N 3.703 125.050 121.223 0.206 0.000 2.341 36 L HA 0.702 5.042 4.340 0.001 0.000 0.278 36 L C -1.297 175.652 176.870 0.132 0.000 1.005 36 L CA -0.459 54.458 54.840 0.129 0.000 0.818 36 L CB 1.765 43.881 42.059 0.095 0.000 1.259 36 L HN 0.464 nan 8.230 nan 0.000 0.418 37 V N 6.483 126.426 119.914 0.049 0.000 2.325 37 V HA 0.455 4.575 4.120 0.001 0.000 0.280 37 V C -2.312 173.766 176.094 -0.027 0.000 1.016 37 V CA -1.307 60.986 62.300 -0.011 0.000 0.818 37 V CB 1.206 33.017 31.823 -0.019 0.000 1.019 37 V HN 0.709 nan 8.190 nan 0.000 0.434 38 P HA 0.436 nan 4.420 nan 0.000 0.286 38 P C -0.196 177.136 177.300 0.055 0.000 1.269 38 P CA 0.106 63.208 63.100 0.004 0.000 0.787 38 P CB 1.109 32.825 31.700 0.027 0.000 0.920 39 T N -0.373 114.232 114.554 0.084 0.000 2.841 39 T HA 0.529 4.880 4.350 0.001 0.000 0.296 39 T C 0.195 174.941 174.700 0.076 0.000 1.166 39 T CA -0.809 61.342 62.100 0.084 0.000 1.007 39 T CB 1.089 69.928 68.868 -0.047 0.000 1.253 39 T HN 0.127 nan 8.240 nan 0.000 0.511 40 M N 1.538 121.184 119.600 0.077 0.000 2.673 40 M HA 0.362 4.842 4.480 0.001 0.000 0.334 40 M C 1.137 177.500 176.300 0.105 0.000 1.211 40 M CA 0.071 55.400 55.300 0.048 0.000 0.962 40 M CB -0.193 32.369 32.600 -0.064 0.000 1.343 40 M HN 1.255 nan 8.290 nan 0.000 0.511 41 G N 1.357 110.156 108.800 -0.002 0.000 2.698 41 G HA2 -0.090 3.870 3.960 0.001 0.000 0.233 41 G HA3 -0.090 3.870 3.960 0.001 0.000 0.233 41 G C 0.208 175.080 174.900 -0.047 0.000 1.352 41 G CA -0.127 44.949 45.100 -0.039 0.000 0.879 41 G HN 1.151 nan 8.290 nan 0.000 0.567 42 A N -2.081 120.727 122.820 -0.020 0.000 2.667 42 A HA -0.030 4.290 4.320 0.001 0.000 0.298 42 A C 0.727 178.272 177.584 -0.064 0.000 1.483 42 A CA 1.637 53.674 52.037 -0.001 0.000 0.738 42 A CB -2.061 16.968 19.000 0.049 0.000 1.067 42 A HN 1.870 nan 8.150 nan 0.000 0.451 43 L N 1.033 122.148 121.223 -0.179 0.000 2.453 43 L HA 0.534 4.874 4.340 0.001 0.000 0.272 43 L C 0.929 177.831 176.870 0.054 0.000 1.182 43 L CA 0.215 54.907 54.840 -0.247 0.000 0.858 43 L CB 0.252 42.180 42.059 -0.218 0.000 1.120 43 L HN 0.841 nan 8.230 nan 0.000 0.474 44 H N -0.708 118.607 119.070 0.407 0.000 2.949 44 H HA 0.301 4.858 4.556 0.001 0.000 0.310 44 H C 0.346 175.762 175.328 0.147 0.000 1.405 44 H CA -1.029 55.132 56.048 0.188 0.000 1.253 44 H CB 0.476 30.309 29.762 0.119 0.000 1.932 44 H HN 0.374 nan 8.280 nan 0.000 0.602 45 E N 0.150 120.552 120.200 0.337 0.000 2.219 45 E HA -0.091 4.260 4.350 0.001 0.000 0.198 45 E C 2.115 178.844 176.600 0.214 0.000 0.998 45 E CA 2.009 58.530 56.400 0.203 0.000 0.818 45 E CB -0.826 28.944 29.700 0.117 0.000 0.741 45 E HN 0.809 nan 8.360 nan 0.000 0.477 46 G N -1.098 107.950 108.800 0.414 0.000 2.418 46 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 46 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 46 G C 1.134 176.027 174.900 -0.010 0.000 1.158 46 G CA 1.110 46.325 45.100 0.191 0.000 0.771 46 G HN 0.414 nan 8.290 nan 0.000 0.545 47 H N 0.116 119.163 119.070 -0.038 0.000 2.389 47 H HA 0.123 4.679 4.556 0.001 0.000 0.299 47 H C 2.576 177.888 175.328 -0.028 0.000 1.081 47 H CA 0.893 56.895 56.048 -0.078 0.000 1.345 47 H CB -0.088 29.567 29.762 -0.179 0.000 1.393 47 H HN 0.212 nan 8.280 nan 0.000 0.520 48 L N 0.040 121.328 121.223 0.109 0.000 2.131 48 L HA -0.152 4.188 4.340 0.001 0.000 0.210 48 L C 2.667 179.557 176.870 0.034 0.000 1.092 48 L CA 0.783 55.659 54.840 0.060 0.000 0.759 48 L CB -0.542 41.552 42.059 0.060 0.000 0.903 48 L HN 0.375 nan 8.230 nan 0.000 0.435 49 A N 0.367 123.216 122.820 0.047 0.000 1.930 49 A HA -0.122 4.198 4.320 0.001 0.000 0.217 49 A C 2.251 179.848 177.584 0.022 0.000 1.175 49 A CA 1.153 53.212 52.037 0.037 0.000 0.627 49 A CB -0.478 18.556 19.000 0.056 0.000 0.815 49 A HN 0.355 nan 8.150 nan 0.000 0.443 50 L N -0.667 120.575 121.223 0.031 0.000 2.027 50 L HA -0.142 4.199 4.340 0.001 0.000 0.206 50 L C 2.509 179.293 176.870 -0.144 0.000 1.074 50 L CA 1.082 55.930 54.840 0.014 0.000 0.745 50 L CB -0.879 41.218 42.059 0.064 0.000 0.898 50 L HN 0.218 nan 8.230 nan 0.000 0.433 51 V N 0.234 120.091 119.914 -0.094 0.000 2.287 51 V HA -0.300 3.820 4.120 0.001 0.000 0.248 51 V C 2.683 178.678 176.094 -0.165 0.000 1.053 51 V CA 1.881 64.099 62.300 -0.137 0.000 1.027 51 V CB -0.642 31.148 31.823 -0.055 0.000 0.646 51 V HN 0.423 nan 8.190 nan 0.000 0.447 52 R N 0.030 120.472 120.500 -0.098 0.000 2.096 52 R HA -0.085 4.256 4.340 0.001 0.000 0.235 52 R C 2.427 178.661 176.300 -0.111 0.000 1.127 52 R CA 1.386 57.439 56.100 -0.078 0.000 0.968 52 R CB -0.613 29.670 30.300 -0.028 0.000 0.861 52 R HN 0.538 nan 8.270 nan 0.000 0.440 53 A N 1.276 124.018 122.820 -0.130 0.000 1.933 53 A HA -0.124 4.197 4.320 0.001 0.000 0.218 53 A C 2.355 179.748 177.584 -0.319 0.000 1.175 53 A CA 1.714 53.689 52.037 -0.104 0.000 0.628 53 A CB -0.613 18.419 19.000 0.053 0.000 0.814 53 A HN 0.400 nan 8.150 nan 0.000 0.444 54 A N -0.409 121.958 122.820 -0.755 0.000 1.873 54 A HA -0.135 4.185 4.320 0.001 0.000 0.215 54 A C 2.138 179.528 177.584 -0.324 0.000 1.186 54 A CA 1.840 53.312 52.037 -0.941 0.000 0.616 54 A CB -0.456 17.955 19.000 -0.982 0.000 0.823 54 A HN 0.498 nan 8.150 nan 0.000 0.442 55 K N 0.094 120.363 120.400 -0.218 0.000 2.147 55 K HA -0.199 4.121 4.320 0.001 0.000 0.205 55 K C 2.124 178.693 176.600 -0.051 0.000 1.049 55 K CA 1.577 57.805 56.287 -0.099 0.000 0.936 55 K CB -0.128 32.328 32.500 -0.073 0.000 0.722 55 K HN 0.639 nan 8.250 nan 0.000 0.446 56 R N -0.139 120.334 120.500 -0.046 0.000 2.276 56 R HA 0.048 4.389 4.340 0.001 0.000 0.203 56 R C 0.150 176.462 176.300 0.019 0.000 1.017 56 R CA 0.171 56.269 56.100 -0.005 0.000 1.010 56 R CB -0.207 30.097 30.300 0.007 0.000 0.900 56 R HN -0.157 nan 8.270 nan 0.000 0.469 57 V N 3.824 123.754 119.914 0.027 0.000 2.479 57 V HA 0.125 4.245 4.120 0.001 0.000 0.281 57 V C -2.018 174.101 176.094 0.041 0.000 1.031 57 V CA -1.658 60.680 62.300 0.062 0.000 1.038 57 V CB 0.749 32.640 31.823 0.114 0.000 0.981 57 V HN 0.175 nan 8.190 nan 0.000 0.478 58 P HA 0.142 nan 4.420 nan 0.000 0.262 58 P C 0.912 178.230 177.300 0.029 0.000 1.182 58 P CA 1.263 64.381 63.100 0.030 0.000 0.761 58 P CB 0.418 32.134 31.700 0.028 0.000 0.795 59 G N 2.025 110.840 108.800 0.025 0.000 2.160 59 G HA2 -0.240 3.720 3.960 0.001 0.000 0.251 59 G HA3 -0.240 3.720 3.960 0.001 0.000 0.251 59 G C 0.288 175.204 174.900 0.025 0.000 1.008 59 G CA 0.278 45.392 45.100 0.024 0.000 0.724 59 G HN 0.773 nan 8.290 nan 0.000 0.514 60 S N -1.431 114.285 115.700 0.027 0.000 2.580 60 S HA 0.684 5.154 4.470 0.001 0.000 0.274 60 S C 0.162 174.777 174.600 0.026 0.000 1.329 60 S CA -0.093 58.123 58.200 0.026 0.000 1.036 60 S CB 2.645 65.856 63.200 0.019 0.000 0.919 60 S HN 1.628 nan 8.310 nan 0.000 0.515 61 V N 3.178 123.107 119.914 0.024 0.000 2.487 61 V HA 0.615 4.735 4.120 0.001 0.000 0.298 61 V C -0.876 175.235 176.094 0.028 0.000 1.028 61 V CA -0.694 61.628 62.300 0.038 0.000 0.860 61 V CB 1.668 33.503 31.823 0.020 0.000 0.991 61 V HN 0.903 nan 8.190 nan 0.000 0.427 62 V N 7.161 127.094 119.914 0.033 0.000 2.427 62 V HA 0.500 4.620 4.120 0.001 0.000 0.286 62 V C -0.139 175.983 176.094 0.046 0.000 1.034 62 V CA -0.442 61.864 62.300 0.011 0.000 0.893 62 V CB 1.694 33.496 31.823 -0.035 0.000 0.982 62 V HN 0.679 nan 8.190 nan 0.000 0.452 63 V N 5.792 125.735 119.914 0.048 0.000 2.384 63 V HA 0.431 4.551 4.120 0.001 0.000 0.287 63 V C -0.196 175.948 176.094 0.083 0.000 1.020 63 V CA -0.534 61.817 62.300 0.084 0.000 0.850 63 V CB 1.877 33.746 31.823 0.077 0.000 0.987 63 V HN 0.605 nan 8.190 nan 0.000 0.436 64 V N 4.790 124.761 119.914 0.095 0.000 2.384 64 V HA 0.479 4.600 4.120 0.001 0.000 0.287 64 V C 0.347 176.514 176.094 0.123 0.000 1.020 64 V CA -0.369 61.976 62.300 0.075 0.000 0.850 64 V CB 2.049 33.892 31.823 0.035 0.000 0.987 64 V HN 0.990 nan 8.190 nan 0.000 0.436 65 S N 6.034 121.812 115.700 0.129 0.000 2.541 65 S HA 0.794 5.265 4.470 0.001 0.000 0.283 65 S C -0.690 173.947 174.600 0.062 0.000 1.196 65 S CA -0.647 57.636 58.200 0.138 0.000 1.062 65 S CB 1.392 64.714 63.200 0.203 0.000 1.009 65 S HN 0.507 nan 8.310 nan 0.000 0.502 66 I N 3.124 123.706 120.570 0.020 0.000 2.439 66 I HA 0.528 4.699 4.170 0.001 0.000 0.283 66 I C -1.467 174.708 176.117 0.097 0.000 1.023 66 I CA -0.477 60.844 61.300 0.036 0.000 1.100 66 I CB 1.532 39.539 38.000 0.011 0.000 1.238 66 I HN 0.726 nan 8.210 nan 0.000 0.445 67 F N 7.090 126.997 119.950 -0.072 0.000 2.839 67 F HA 0.359 4.887 4.527 0.001 0.000 0.344 67 F C -1.265 174.528 175.800 -0.013 0.000 1.242 67 F CA -0.738 57.218 58.000 -0.072 0.000 1.091 67 F CB 1.217 40.145 39.000 -0.120 0.000 1.374 67 F HN 0.005 nan 8.300 nan 0.000 0.553 68 V N 5.462 125.124 119.914 -0.420 0.000 2.352 68 V HA 0.093 4.213 4.120 0.001 0.000 0.253 68 V C 0.331 175.947 176.094 -0.797 0.000 1.083 68 V CA -0.405 61.626 62.300 -0.449 0.000 0.993 68 V CB 0.071 31.723 31.823 -0.285 0.000 1.111 68 V HN 0.662 nan 8.190 nan 0.000 0.490 69 N N 7.968 126.268 118.700 -0.666 0.000 2.416 69 N HA 0.120 4.861 4.740 0.001 0.000 0.271 69 N C -1.423 174.050 175.510 -0.062 0.000 1.245 69 N CA -1.565 51.178 53.050 -0.512 0.000 0.940 69 N CB 1.252 39.700 38.487 -0.065 0.000 1.175 69 N HN 0.232 nan 8.380 nan 0.000 0.483 70 P HA -0.172 nan 4.420 nan 0.000 0.218 70 P C 1.467 178.798 177.300 0.051 0.000 1.148 70 P CA 1.102 64.184 63.100 -0.030 0.000 0.822 70 P CB 0.089 31.721 31.700 -0.114 0.000 0.784 71 M N -0.070 119.491 119.600 -0.064 0.000 2.358 71 M HA -0.181 4.299 4.480 0.001 0.000 0.264 71 M C 1.649 177.933 176.300 -0.027 0.000 1.064 71 M CA 1.612 56.853 55.300 -0.098 0.000 1.093 71 M CB -0.304 32.200 32.600 -0.160 0.000 1.401 71 M HN -0.008 nan 8.290 nan 0.000 0.440 72 Q N -0.937 118.852 119.800 -0.019 0.000 2.320 72 Q HA 0.106 4.447 4.340 0.001 0.000 0.201 72 Q C -0.725 175.168 176.000 -0.179 0.000 0.910 72 Q CA -0.138 55.559 55.803 -0.178 0.000 0.946 72 Q CB -0.023 28.495 28.738 -0.365 0.000 1.062 72 Q HN 0.306 nan 8.270 nan 0.000 0.503 73 F N 0.250 120.181 119.950 -0.031 0.000 2.420 73 F HA 0.482 5.009 4.527 0.001 0.000 0.342 73 F C 1.402 177.187 175.800 -0.024 0.000 1.113 73 F CA -0.629 57.360 58.000 -0.018 0.000 1.059 73 F CB 1.716 40.687 39.000 -0.049 0.000 1.128 73 F HN 0.021 nan 8.300 nan 0.000 0.475 74 G N 1.926 110.801 108.800 0.126 0.000 2.464 74 G HA2 0.328 4.289 3.960 0.001 0.000 0.217 74 G HA3 0.328 4.289 3.960 0.001 0.000 0.217 74 G C 0.112 175.051 174.900 0.066 0.000 1.138 74 G CA 0.744 45.883 45.100 0.066 0.000 0.793 74 G HN 0.768 nan 8.290 nan 0.000 0.539 75 A N -1.423 121.453 122.820 0.093 0.000 2.515 75 A HA 0.640 4.961 4.320 0.001 0.000 0.298 75 A C 1.194 178.801 177.584 0.038 0.000 1.059 75 A CA 0.305 52.373 52.037 0.051 0.000 0.698 75 A CB 1.058 20.078 19.000 0.033 0.000 1.289 75 A HN 0.465 nan 8.150 nan 0.000 0.404 76 G N 0.920 109.717 108.800 -0.004 0.000 2.485 76 G HA2 -0.003 3.958 3.960 0.001 0.000 0.221 76 G HA3 -0.003 3.958 3.960 0.001 0.000 0.221 76 G C 1.313 176.181 174.900 -0.054 0.000 1.115 76 G CA 1.761 46.833 45.100 -0.046 0.000 0.751 76 G HN 1.395 nan 8.290 nan 0.000 0.567 77 G N 0.701 109.488 108.800 -0.021 0.000 2.418 77 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 77 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 77 G C 1.415 176.307 174.900 -0.013 0.000 1.158 77 G CA 1.262 46.349 45.100 -0.021 0.000 0.771 77 G HN 0.414 nan 8.290 nan 0.000 0.545 78 D N -0.352 120.072 120.400 0.041 0.000 2.144 78 D HA -0.060 4.581 4.640 0.001 0.000 0.200 78 D C 2.265 178.578 176.300 0.022 0.000 0.978 78 D CA 0.372 54.456 54.000 0.139 0.000 0.833 78 D CB -0.094 40.895 40.800 0.315 0.000 0.961 78 D HN 0.214 nan 8.370 nan 0.000 0.470 79 L N 0.730 121.791 121.223 -0.271 0.000 2.046 79 L HA -0.126 4.215 4.340 0.001 0.000 0.208 79 L C 1.215 177.846 176.870 -0.399 0.000 1.077 79 L CA 1.857 56.191 54.840 -0.843 0.000 0.747 79 L CB -0.473 41.180 42.059 -0.677 0.000 0.896 79 L HN -0.076 nan 8.230 nan 0.000 0.432 80 D N -0.134 120.148 120.400 -0.198 0.000 2.178 80 D HA -0.079 4.562 4.640 0.001 0.000 0.202 80 D C 2.059 178.328 176.300 -0.052 0.000 0.974 80 D CA 1.337 55.272 54.000 -0.108 0.000 0.841 80 D CB 0.031 40.787 40.800 -0.073 0.000 0.953 80 D HN 0.521 nan 8.370 nan 0.000 0.478 81 A N -0.142 122.658 122.820 -0.033 0.000 2.119 81 A HA -0.098 4.223 4.320 0.001 0.000 0.216 81 A C 0.756 178.375 177.584 0.059 0.000 1.152 81 A CA -0.101 51.929 52.037 -0.012 0.000 0.708 81 A CB -0.544 18.424 19.000 -0.053 0.000 0.805 81 A HN 0.177 nan 8.150 nan 0.000 0.460 82 Y N 2.413 122.709 120.300 -0.006 0.000 2.717 82 Y HA 0.197 4.748 4.550 0.001 0.000 0.330 82 Y C -1.825 174.138 175.900 0.106 0.000 1.217 82 Y CA -2.003 56.158 58.100 0.101 0.000 1.506 82 Y CB 0.425 38.928 38.460 0.072 0.000 1.268 82 Y HN 0.192 nan 8.280 nan 0.000 0.561 83 P HA 0.128 nan 4.420 nan 0.000 0.268 83 P C -1.346 175.973 177.300 0.031 0.000 1.204 83 P CA 0.102 63.147 63.100 -0.092 0.000 0.768 83 P CB 0.731 32.326 31.700 -0.174 0.000 0.842 84 R N 1.446 121.977 120.500 0.053 0.000 2.502 84 R HA 0.503 4.843 4.340 0.001 0.000 0.300 84 R C -0.300 176.020 176.300 0.034 0.000 0.984 84 R CA -0.506 55.636 56.100 0.069 0.000 0.882 84 R CB 1.774 32.117 30.300 0.071 0.000 1.180 84 R HN 0.482 nan 8.270 nan 0.000 0.444 85 T N -1.252 113.318 114.554 0.027 0.000 3.734 85 T HA 0.199 4.549 4.350 0.001 0.000 0.238 85 T C -1.770 172.935 174.700 0.008 0.000 1.205 85 T CA -1.283 60.824 62.100 0.012 0.000 1.606 85 T CB 0.905 69.775 68.868 0.003 0.000 0.832 85 T HN 0.254 nan 8.240 nan 0.000 0.655 86 P HA -0.156 nan 4.420 nan 0.000 0.215 86 P C 0.924 178.225 177.300 0.001 0.000 1.157 86 P CA 1.295 64.400 63.100 0.008 0.000 0.874 86 P CB 0.264 31.972 31.700 0.013 0.000 0.790 87 D N -0.139 120.262 120.400 0.001 0.000 2.144 87 D HA -0.132 4.509 4.640 0.001 0.000 0.200 87 D C 1.519 177.817 176.300 -0.004 0.000 0.978 87 D CA 1.087 55.085 54.000 -0.002 0.000 0.833 87 D CB -0.351 40.448 40.800 -0.001 0.000 0.961 87 D HN 0.185 nan 8.370 nan 0.000 0.470 88 D N 0.936 121.334 120.400 -0.003 0.000 2.149 88 D HA -0.103 4.538 4.640 0.001 0.000 0.201 88 D C 1.583 177.878 176.300 -0.008 0.000 0.972 88 D CA 0.680 54.679 54.000 -0.003 0.000 0.835 88 D CB -0.229 40.571 40.800 0.001 0.000 0.966 88 D HN 0.132 nan 8.370 nan 0.000 0.476 89 D N 0.565 120.957 120.400 -0.014 0.000 2.092 89 D HA -0.114 4.527 4.640 0.001 0.000 0.193 89 D C 2.336 178.623 176.300 -0.021 0.000 0.994 89 D CA 0.576 54.560 54.000 -0.028 0.000 0.828 89 D CB -0.416 40.362 40.800 -0.037 0.000 0.963 89 D HN 0.237 nan 8.370 nan 0.000 0.450 90 L N 0.545 121.760 121.223 -0.014 0.000 2.141 90 L HA -0.088 4.253 4.340 0.001 0.000 0.209 90 L C 2.509 179.372 176.870 -0.012 0.000 1.094 90 L CA 0.874 55.707 54.840 -0.012 0.000 0.763 90 L CB -0.436 41.615 42.059 -0.012 0.000 0.908 90 L HN -0.026 nan 8.230 nan 0.000 0.437 91 A N -0.358 122.457 122.820 -0.010 0.000 1.933 91 A HA -0.210 4.110 4.320 0.001 0.000 0.218 91 A C 2.270 179.850 177.584 -0.006 0.000 1.175 91 A CA 1.310 53.342 52.037 -0.008 0.000 0.628 91 A CB -0.344 18.653 19.000 -0.006 0.000 0.814 91 A HN 0.454 nan 8.150 nan 0.000 0.444 92 Q N -0.436 119.362 119.800 -0.005 0.000 2.119 92 Q HA -0.058 4.283 4.340 0.001 0.000 0.201 92 Q C 2.121 178.119 176.000 -0.003 0.000 0.972 92 Q CA 1.197 57.000 55.803 -0.000 0.000 0.847 92 Q CB -0.299 28.441 28.738 0.003 0.000 0.903 92 Q HN 0.692 nan 8.270 nan 0.000 0.433 93 L N 0.209 121.428 121.223 -0.008 0.000 2.056 93 L HA -0.153 4.187 4.340 0.001 0.000 0.207 93 L C 2.580 179.447 176.870 -0.005 0.000 1.078 93 L CA 0.807 55.643 54.840 -0.006 0.000 0.749 93 L CB -0.382 41.675 42.059 -0.005 0.000 0.901 93 L HN 0.111 nan 8.230 nan 0.000 0.433 94 R N 0.948 121.443 120.500 -0.009 0.000 2.096 94 R HA -0.081 4.260 4.340 0.001 0.000 0.235 94 R C 2.184 178.479 176.300 -0.009 0.000 1.127 94 R CA 1.603 57.697 56.100 -0.011 0.000 0.968 94 R CB -0.777 29.513 30.300 -0.017 0.000 0.861 94 R HN 0.307 nan 8.270 nan 0.000 0.440 95 A N 0.491 123.307 122.820 -0.007 0.000 2.019 95 A HA -0.072 4.249 4.320 0.001 0.000 0.219 95 A C 1.518 179.101 177.584 -0.003 0.000 1.164 95 A CA 1.384 53.419 52.037 -0.004 0.000 0.644 95 A CB -0.261 18.739 19.000 -0.001 0.000 0.805 95 A HN 0.268 nan 8.150 nan 0.000 0.449 96 E N -1.205 118.993 120.200 -0.003 0.000 2.489 96 E HA 0.173 4.524 4.350 0.001 0.000 0.193 96 E C 1.201 177.798 176.600 -0.006 0.000 1.057 96 E CA 0.615 57.012 56.400 -0.004 0.000 0.866 96 E CB -0.158 29.539 29.700 -0.006 0.000 0.916 96 E HN 0.754 nan 8.360 nan 0.000 0.500 97 G N 1.192 109.989 108.800 -0.004 0.000 2.143 97 G HA2 -0.286 3.674 3.960 0.001 0.000 0.248 97 G HA3 -0.286 3.674 3.960 0.001 0.000 0.248 97 G C 0.469 175.373 174.900 0.007 0.000 0.991 97 G CA 0.399 45.498 45.100 -0.001 0.000 0.689 97 G HN 0.183 nan 8.290 nan 0.000 0.522 98 V N 0.287 120.205 119.914 0.007 0.000 2.655 98 V HA 0.194 4.314 4.120 0.001 0.000 0.300 98 V C 1.444 177.563 176.094 0.041 0.000 1.044 98 V CA 1.034 63.346 62.300 0.021 0.000 1.095 98 V CB 1.377 33.209 31.823 0.015 0.000 0.952 98 V HN 0.523 nan 8.190 nan 0.000 0.485 99 E N 3.763 124.013 120.200 0.083 0.000 2.340 99 E HA 0.280 4.631 4.350 0.001 0.000 0.194 99 E C -0.180 176.535 176.600 0.192 0.000 0.996 99 E CA 0.443 56.923 56.400 0.133 0.000 0.869 99 E CB 0.530 30.371 29.700 0.235 0.000 0.835 99 E HN 0.602 nan 8.360 nan 0.000 0.493 100 I N 0.667 121.342 120.570 0.175 0.000 2.534 100 I HA 0.397 4.568 4.170 0.001 0.000 0.288 100 I C -1.088 175.121 176.117 0.153 0.000 1.077 100 I CA -0.905 60.519 61.300 0.206 0.000 1.051 100 I CB 2.139 40.309 38.000 0.283 0.000 1.234 100 I HN -0.149 nan 8.210 nan 0.000 0.425 101 A N 5.837 128.735 122.820 0.131 0.000 2.331 101 A HA 0.743 5.064 4.320 0.001 0.000 0.320 101 A C -1.353 176.380 177.584 0.248 0.000 1.138 101 A CA -0.356 51.762 52.037 0.135 0.000 0.790 101 A CB 1.065 20.099 19.000 0.057 0.000 1.206 101 A HN 0.531 nan 8.150 nan 0.000 0.470 102 F N 3.596 123.595 119.950 0.082 0.000 2.375 102 F HA 0.560 5.087 4.527 0.001 0.000 0.361 102 F C 0.387 176.223 175.800 0.061 0.000 1.117 102 F CA -0.874 57.182 58.000 0.092 0.000 1.037 102 F CB 1.649 40.692 39.000 0.073 0.000 1.192 102 F HN 0.451 nan 8.300 nan 0.000 0.452 103 T N 5.701 120.184 114.554 -0.118 0.000 3.390 103 T HA 0.432 4.782 4.350 0.001 0.000 0.351 103 T C -2.916 171.611 174.700 -0.289 0.000 1.759 103 T CA -1.875 60.105 62.100 -0.201 0.000 1.561 103 T CB 0.386 69.237 68.868 -0.029 0.000 1.011 103 T HN 0.384 nan 8.240 nan 0.000 0.689 104 P HA 0.222 nan 4.420 nan 0.000 0.274 104 P C 0.394 177.532 177.300 -0.270 0.000 1.237 104 P CA -0.015 62.773 63.100 -0.520 0.000 0.793 104 P CB 0.872 32.024 31.700 -0.913 0.000 0.977 105 T N -2.201 112.269 114.554 -0.140 0.000 2.874 105 T HA 0.180 4.531 4.350 0.001 0.000 0.281 105 T C 1.400 176.127 174.700 0.045 0.000 0.994 105 T CA -0.244 61.864 62.100 0.012 0.000 1.015 105 T CB -0.230 68.654 68.868 0.028 0.000 1.028 105 T HN 0.296 nan 8.240 nan 0.000 0.523 106 T N 1.295 116.000 114.554 0.251 0.000 2.788 106 T HA -0.030 4.320 4.350 0.001 0.000 0.268 106 T C 2.348 177.180 174.700 0.220 0.000 1.044 106 T CA 1.394 63.720 62.100 0.377 0.000 1.139 106 T CB -0.785 68.278 68.868 0.326 0.000 0.867 106 T HN 0.803 nan 8.240 nan 0.000 0.454 107 A N 1.277 124.173 122.820 0.126 0.000 1.933 107 A HA 0.191 4.512 4.320 0.001 0.000 0.218 107 A C 2.592 180.196 177.584 0.033 0.000 1.175 107 A CA 1.702 53.792 52.037 0.089 0.000 0.628 107 A CB -0.926 18.112 19.000 0.063 0.000 0.814 107 A HN 0.502 nan 8.150 nan 0.000 0.444 108 A N -1.158 121.652 122.820 -0.018 0.000 1.969 108 A HA -0.021 4.300 4.320 0.001 0.000 0.218 108 A C 2.104 179.607 177.584 -0.135 0.000 1.169 108 A CA 1.715 53.717 52.037 -0.058 0.000 0.635 108 A CB -0.348 18.618 19.000 -0.058 0.000 0.810 108 A HN 0.431 nan 8.150 nan 0.000 0.445 109 M N -2.289 117.162 119.600 -0.247 0.000 2.394 109 M HA 0.127 4.608 4.480 0.001 0.000 0.266 109 M C -0.031 175.919 176.300 -0.583 0.000 1.098 109 M CA 1.038 56.047 55.300 -0.485 0.000 1.149 109 M CB -0.573 31.543 32.600 -0.807 0.000 1.369 109 M HN 0.481 nan 8.290 nan 0.000 0.450 110 Y N 0.395 120.722 120.300 0.045 0.000 2.480 110 Y HA 0.247 4.797 4.550 0.001 0.000 0.356 110 Y C -1.431 174.495 175.900 0.044 0.000 0.922 110 Y CA -1.542 56.595 58.100 0.062 0.000 1.146 110 Y CB 0.054 38.572 38.460 0.097 0.000 1.185 110 Y HN 0.109 nan 8.280 nan 0.000 0.624 111 P HA -0.141 nan 4.420 nan 0.000 0.220 111 P C 0.184 177.534 177.300 0.083 0.000 1.148 111 P CA 1.547 64.693 63.100 0.076 0.000 0.803 111 P CB 0.552 32.272 31.700 0.034 0.000 0.782 112 D N -0.522 119.938 120.400 0.100 0.000 2.501 112 D HA 0.235 4.875 4.640 0.001 0.000 0.226 112 D C 1.287 177.649 176.300 0.103 0.000 1.198 112 D CA 0.336 54.386 54.000 0.085 0.000 0.830 112 D CB 0.785 41.624 40.800 0.065 0.000 1.014 112 D HN 0.110 nan 8.370 nan 0.000 0.496 113 G N 1.466 110.350 108.800 0.139 0.000 2.564 113 G HA2 -0.298 3.663 3.960 0.001 0.000 0.273 113 G HA3 -0.298 3.663 3.960 0.001 0.000 0.273 113 G C -0.142 174.829 174.900 0.118 0.000 1.242 113 G CA -0.571 44.592 45.100 0.105 0.000 0.951 113 G HN 0.296 nan 8.290 nan 0.000 0.564 114 L N 1.519 122.766 121.223 0.040 0.000 2.268 114 L HA 0.507 4.848 4.340 0.001 0.000 0.289 114 L C 1.357 178.263 176.870 0.060 0.000 1.064 114 L CA -0.248 54.619 54.840 0.046 0.000 0.824 114 L CB 1.176 43.226 42.059 -0.014 0.000 1.202 114 L HN 0.780 nan 8.230 nan 0.000 0.433 115 R N 1.397 121.949 120.500 0.086 0.000 1.895 115 R HA 0.287 4.628 4.340 0.001 0.000 0.129 115 R C 0.039 176.375 176.300 0.061 0.000 2.021 115 R CA -0.219 55.919 56.100 0.062 0.000 1.709 115 R CB 0.415 30.751 30.300 0.060 0.000 1.397 115 R HN 0.444 nan 8.270 nan 0.000 0.484 116 T N 1.852 116.442 114.554 0.061 0.000 2.851 116 T HA 0.260 4.610 4.350 0.001 0.000 0.298 116 T C -0.173 174.574 174.700 0.078 0.000 0.977 116 T CA -0.011 62.120 62.100 0.052 0.000 1.126 116 T CB 1.151 70.038 68.868 0.032 0.000 0.916 116 T HN 0.589 nan 8.240 nan 0.000 0.529 117 T N -0.986 113.615 114.554 0.079 0.000 2.838 117 T HA 0.642 4.993 4.350 0.001 0.000 0.292 117 T C -0.593 174.178 174.700 0.117 0.000 1.113 117 T CA -0.873 61.290 62.100 0.104 0.000 1.008 117 T CB 0.976 69.901 68.868 0.094 0.000 1.259 117 T HN 0.257 nan 8.240 nan 0.000 0.520 118 V N 2.009 122.009 119.914 0.143 0.000 2.407 118 V HA 0.522 4.643 4.120 0.001 0.000 0.278 118 V C -0.088 176.080 176.094 0.122 0.000 1.037 118 V CA -0.464 61.947 62.300 0.185 0.000 0.900 118 V CB 1.088 33.037 31.823 0.209 0.000 0.983 118 V HN 0.975 nan 8.190 nan 0.000 0.459 119 Q N 7.435 127.309 119.800 0.123 0.000 2.398 119 Q HA 0.476 4.816 4.340 0.001 0.000 0.251 119 Q C -2.527 173.494 176.000 0.034 0.000 0.999 119 Q CA -1.331 54.516 55.803 0.073 0.000 0.874 119 Q CB 1.346 30.126 28.738 0.071 0.000 1.215 119 Q HN 0.529 nan 8.270 nan 0.000 0.470 120 P HA 0.280 nan 4.420 nan 0.000 0.273 120 P C -0.042 177.230 177.300 -0.048 0.000 1.250 120 P CA -0.374 62.699 63.100 -0.045 0.000 0.793 120 P CB 0.597 32.282 31.700 -0.025 0.000 1.011 121 G N 0.497 109.244 108.800 -0.088 0.000 2.611 121 G HA2 0.177 4.137 3.960 0.001 0.000 0.273 121 G HA3 0.177 4.137 3.960 0.001 0.000 0.273 121 G C -1.590 173.275 174.900 -0.057 0.000 1.305 121 G CA -0.814 44.242 45.100 -0.073 0.000 1.010 121 G HN 0.312 nan 8.290 nan 0.000 0.509 122 P HA -0.118 nan 4.420 nan 0.000 0.218 122 P C 1.991 179.261 177.300 -0.049 0.000 1.146 122 P CA 0.289 63.367 63.100 -0.037 0.000 0.813 122 P CB 0.086 31.765 31.700 -0.035 0.000 0.778 123 L N -0.162 121.010 121.223 -0.085 0.000 2.187 123 L HA -0.093 4.247 4.340 0.001 0.000 0.213 123 L C 2.072 178.873 176.870 -0.115 0.000 1.100 123 L CA 1.819 56.588 54.840 -0.118 0.000 0.765 123 L CB -1.446 40.508 42.059 -0.175 0.000 0.904 123 L HN -0.095 nan 8.230 nan 0.000 0.437 124 A N -0.760 122.011 122.820 -0.082 0.000 2.121 124 A HA 0.105 4.426 4.320 0.001 0.000 0.218 124 A C 2.169 179.860 177.584 0.178 0.000 1.154 124 A CA 1.190 53.265 52.037 0.063 0.000 0.679 124 A CB -0.815 18.253 19.000 0.114 0.000 0.795 124 A HN 0.538 nan 8.150 nan 0.000 0.458 125 A N -0.641 122.223 122.820 0.074 0.000 2.345 125 A HA 0.323 4.643 4.320 0.001 0.000 0.225 125 A C 0.529 178.139 177.584 0.043 0.000 1.243 125 A CA -0.168 51.910 52.037 0.067 0.000 0.875 125 A CB 0.033 19.053 19.000 0.033 0.000 0.929 125 A HN 0.565 nan 8.150 nan 0.000 0.502 126 E N -1.120 119.097 120.200 0.029 0.000 2.299 126 E HA 0.634 4.985 4.350 0.001 0.000 0.260 126 E C 0.097 176.678 176.600 -0.031 0.000 0.944 126 E CA -0.908 55.477 56.400 -0.024 0.000 0.815 126 E CB 1.180 30.841 29.700 -0.065 0.000 1.252 126 E HN 0.129 nan 8.360 nan 0.000 0.418 127 L N -0.214 120.909 121.223 -0.168 0.000 5.531 127 L HA -0.417 3.924 4.340 0.001 0.000 0.053 127 L C 1.759 178.629 176.870 -0.000 0.000 2.831 127 L CA 1.389 56.016 54.840 -0.354 0.000 1.552 127 L CB -1.135 40.707 42.059 -0.362 0.000 2.889 127 L HN 0.637 nan 8.230 nan 0.000 0.964 128 E N 0.468 120.786 120.200 0.197 0.000 2.209 128 E HA -0.138 4.212 4.350 0.001 0.000 0.196 128 E C 1.852 178.541 176.600 0.148 0.000 0.993 128 E CA 1.554 58.097 56.400 0.238 0.000 0.819 128 E CB -0.378 29.496 29.700 0.290 0.000 0.745 128 E HN 0.753 nan 8.360 nan 0.000 0.477 129 G N 0.441 109.408 108.800 0.278 0.000 2.623 129 G HA2 -0.054 3.906 3.960 0.001 0.000 0.214 129 G HA3 -0.054 3.906 3.960 0.001 0.000 0.214 129 G C 1.573 176.535 174.900 0.103 0.000 1.138 129 G CA 0.581 45.810 45.100 0.215 0.000 0.794 129 G HN 0.365 nan 8.290 nan 0.000 0.535 130 G N 1.892 110.736 108.800 0.074 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 0.008 174.929 174.900 0.035 0.000 1.216 130 G CA 1.262 46.388 45.100 0.042 0.000 0.786 130 G HN 0.458 nan 8.290 nan 0.000 0.583 131 P HA 0.181 nan 4.420 nan 0.000 0.245 131 P C 0.233 177.535 177.300 0.003 0.000 1.206 131 P CA 0.391 63.502 63.100 0.019 0.000 0.781 131 P CB 0.455 32.168 31.700 0.021 0.000 0.994 132 R N 0.221 120.720 120.500 -0.002 0.000 2.681 132 R HA 0.214 4.554 4.340 0.001 0.000 0.277 132 R C -1.904 174.406 176.300 0.015 0.000 1.563 132 R CA -1.274 54.814 56.100 -0.020 0.000 1.673 132 R CB 0.486 30.725 30.300 -0.102 0.000 1.258 132 R HN 0.067 nan 8.270 nan 0.000 0.650 133 P HA -0.201 nan 4.420 nan 0.000 0.222 133 P C 0.835 178.164 177.300 0.049 0.000 1.142 133 P CA 1.486 64.615 63.100 0.048 0.000 0.788 133 P CB 0.330 32.051 31.700 0.034 0.000 0.767 134 T N -6.300 108.272 114.554 0.031 0.000 3.044 134 T HA 0.068 4.418 4.350 0.001 0.000 0.260 134 T C 1.634 176.326 174.700 -0.014 0.000 1.019 134 T CA -0.008 62.104 62.100 0.019 0.000 0.921 134 T CB -0.930 67.943 68.868 0.008 0.000 1.053 134 T HN 0.044 nan 8.240 nan 0.000 0.533 135 H N 1.358 120.339 119.070 -0.150 0.000 2.289 135 H HA -0.025 4.532 4.556 0.001 0.000 0.296 135 H C 1.346 176.489 175.328 -0.309 0.000 1.091 135 H CA 1.947 57.807 56.048 -0.312 0.000 1.274 135 H CB -0.720 28.722 29.762 -0.533 0.000 1.364 135 H HN 0.472 nan 8.280 nan 0.000 0.490 136 F N -0.123 119.720 119.950 -0.177 0.000 2.325 136 F HA -0.003 4.525 4.527 0.001 0.000 0.299 136 F C 2.737 178.443 175.800 -0.156 0.000 1.090 136 F CA 0.465 58.330 58.000 -0.226 0.000 1.392 136 F CB -0.268 38.679 39.000 -0.088 0.000 1.053 136 F HN 0.353 nan 8.300 nan 0.000 0.521 137 A N 0.436 123.288 122.820 0.053 0.000 1.933 137 A HA -0.075 4.245 4.320 0.001 0.000 0.218 137 A C 2.517 180.111 177.584 0.017 0.000 1.175 137 A CA 1.723 53.786 52.037 0.044 0.000 0.628 137 A CB -1.505 17.521 19.000 0.042 0.000 0.814 137 A HN 0.391 nan 8.150 nan 0.000 0.444 138 G N -0.559 108.208 108.800 -0.056 0.000 2.418 138 G HA2 -0.102 3.859 3.960 0.001 0.000 0.217 138 G HA3 -0.102 3.859 3.960 0.001 0.000 0.217 138 G C 1.509 176.388 174.900 -0.035 0.000 1.158 138 G CA 1.263 46.333 45.100 -0.051 0.000 0.771 138 G HN 0.312 nan 8.290 nan 0.000 0.545 139 V N 1.007 120.834 119.914 -0.145 0.000 2.307 139 V HA -0.088 4.033 4.120 0.001 0.000 0.245 139 V C 2.897 179.016 176.094 0.042 0.000 1.045 139 V CA 1.340 63.600 62.300 -0.066 0.000 1.024 139 V CB -0.447 31.321 31.823 -0.091 0.000 0.651 139 V HN 0.321 nan 8.190 nan 0.000 0.449 140 L N -0.335 120.912 121.223 0.041 0.000 2.141 140 L HA -0.155 4.185 4.340 0.001 0.000 0.209 140 L C 2.601 179.533 176.870 0.103 0.000 1.094 140 L CA 1.801 56.669 54.840 0.047 0.000 0.763 140 L CB -1.073 40.991 42.059 0.009 0.000 0.908 140 L HN 0.386 nan 8.230 nan 0.000 0.437 141 T N -0.598 114.030 114.554 0.124 0.000 2.737 141 T HA -0.180 4.171 4.350 0.001 0.000 0.265 141 T C 1.926 176.735 174.700 0.182 0.000 1.038 141 T CA 1.345 63.545 62.100 0.167 0.000 1.144 141 T CB -0.234 68.750 68.868 0.193 0.000 0.866 141 T HN 0.106 nan 8.240 nan 0.000 0.434 142 V N 1.173 121.213 119.914 0.211 0.000 2.427 142 V HA -0.107 4.013 4.120 0.001 0.000 0.248 142 V C 2.458 178.667 176.094 0.191 0.000 1.051 142 V CA 1.326 63.763 62.300 0.228 0.000 1.048 142 V CB -0.338 31.681 31.823 0.328 0.000 0.666 142 V HN 0.325 nan 8.190 nan 0.000 0.456 143 V N -0.140 119.886 119.914 0.188 0.000 2.427 143 V HA -0.185 3.935 4.120 0.001 0.000 0.248 143 V C 2.391 178.587 176.094 0.171 0.000 1.051 143 V CA 1.981 64.408 62.300 0.210 0.000 1.048 143 V CB -0.526 31.430 31.823 0.222 0.000 0.666 143 V HN 0.590 nan 8.190 nan 0.000 0.456 144 L N 0.384 121.697 121.223 0.150 0.000 2.042 144 L HA -0.184 4.156 4.340 0.001 0.000 0.210 144 L C 2.352 179.287 176.870 0.109 0.000 1.076 144 L CA 2.022 56.949 54.840 0.145 0.000 0.749 144 L CB -0.704 41.464 42.059 0.181 0.000 0.893 144 L HN 0.215 nan 8.230 nan 0.000 0.432 145 K N -0.723 119.735 120.400 0.096 0.000 2.057 145 K HA -0.126 4.195 4.320 0.001 0.000 0.207 145 K C 2.092 178.732 176.600 0.066 0.000 1.049 145 K CA 1.695 58.013 56.287 0.052 0.000 0.931 145 K CB -0.340 32.163 32.500 0.004 0.000 0.714 145 K HN 0.330 nan 8.250 nan 0.000 0.440 146 L N 0.828 122.119 121.223 0.113 0.000 2.046 146 L HA -0.195 4.146 4.340 0.001 0.000 0.208 146 L C 2.276 179.205 176.870 0.099 0.000 1.077 146 L CA 1.082 56.011 54.840 0.149 0.000 0.747 146 L CB -0.403 41.774 42.059 0.197 0.000 0.896 146 L HN 0.184 nan 8.230 nan 0.000 0.432 147 L N -0.918 120.365 121.223 0.101 0.000 2.083 147 L HA -0.199 4.141 4.340 0.001 0.000 0.209 147 L C 2.780 179.670 176.870 0.034 0.000 1.083 147 L CA 0.898 55.784 54.840 0.076 0.000 0.752 147 L CB -0.446 41.670 42.059 0.096 0.000 0.899 147 L HN 0.344 nan 8.230 nan 0.000 0.433 148 Q N -0.253 119.564 119.800 0.028 0.000 2.172 148 Q HA -0.059 4.281 4.340 0.001 0.000 0.200 148 Q C 2.296 178.272 176.000 -0.039 0.000 0.964 148 Q CA 1.326 57.127 55.803 -0.004 0.000 0.855 148 Q CB -0.021 28.715 28.738 -0.003 0.000 0.918 148 Q HN 0.561 nan 8.270 nan 0.000 0.444 149 I N -0.287 120.255 120.570 -0.047 0.000 2.233 149 I HA -0.195 3.975 4.170 0.001 0.000 0.243 149 I C 2.132 178.149 176.117 -0.168 0.000 1.093 149 I CA 0.823 62.051 61.300 -0.120 0.000 1.380 149 I CB -0.083 37.834 38.000 -0.138 0.000 1.067 149 I HN -0.064 nan 8.210 nan 0.000 0.413 150 V N -0.487 119.351 119.914 -0.128 0.000 2.725 150 V HA 0.002 4.122 4.120 0.001 0.000 0.247 150 V C 0.898 176.943 176.094 -0.081 0.000 1.058 150 V CA 0.410 62.632 62.300 -0.131 0.000 1.080 150 V CB -0.648 31.131 31.823 -0.075 0.000 0.713 150 V HN 0.432 nan 8.190 nan 0.000 0.465 151 R N -0.357 120.116 120.500 -0.045 0.000 3.188 151 R HA -0.140 4.201 4.340 0.001 0.000 0.247 151 R C -2.312 173.978 176.300 -0.016 0.000 0.918 151 R CA 0.313 56.397 56.100 -0.028 0.000 0.629 151 R CB -1.713 28.560 30.300 -0.045 0.000 1.087 151 R HN 0.465 nan 8.270 nan 0.000 0.462 152 P HA 0.028 nan 4.420 nan 0.000 0.274 152 P C -0.111 177.205 177.300 0.027 0.000 1.237 152 P CA -0.211 62.904 63.100 0.025 0.000 0.793 152 P CB 0.722 32.457 31.700 0.057 0.000 0.977 153 D N 0.918 121.339 120.400 0.035 0.000 2.194 153 D HA -0.010 4.631 4.640 0.001 0.000 0.204 153 D C 0.610 176.924 176.300 0.024 0.000 0.964 153 D CA 1.272 55.289 54.000 0.028 0.000 0.846 153 D CB 0.471 41.292 40.800 0.035 0.000 0.962 153 D HN 0.409 nan 8.370 nan 0.000 0.490 154 R N -0.234 120.296 120.500 0.049 0.000 2.698 154 R HA 0.577 4.918 4.340 0.001 0.000 0.275 154 R C -1.337 174.949 176.300 -0.022 0.000 1.001 154 R CA -0.649 55.424 56.100 -0.045 0.000 0.896 154 R CB 3.225 33.470 30.300 -0.091 0.000 1.218 154 R HN -0.174 nan 8.270 nan 0.000 0.462 155 V N 3.155 122.952 119.914 -0.194 0.000 2.709 155 V HA 0.614 4.735 4.120 0.001 0.000 0.308 155 V C -1.658 174.228 176.094 -0.347 0.000 1.062 155 V CA -0.659 61.590 62.300 -0.085 0.000 0.901 155 V CB 1.607 33.462 31.823 0.052 0.000 1.003 155 V HN 0.570 nan 8.190 nan 0.000 0.425 156 F N 6.644 126.471 119.950 -0.206 0.000 2.458 156 F HA 0.738 5.265 4.527 0.001 0.000 0.336 156 F C -0.337 175.224 175.800 -0.398 0.000 1.114 156 F CA -0.679 57.225 58.000 -0.159 0.000 0.987 156 F CB 1.599 40.546 39.000 -0.088 0.000 1.130 156 F HN 0.333 nan 8.300 nan 0.000 0.458 157 F N 0.353 120.393 119.950 0.150 0.000 2.588 157 F HA 0.679 5.207 4.527 0.001 0.000 0.314 157 F C 0.542 176.415 175.800 0.122 0.000 1.069 157 F CA -1.224 56.851 58.000 0.125 0.000 0.931 157 F CB 2.014 41.051 39.000 0.062 0.000 1.260 157 F HN 0.547 nan 8.300 nan 0.000 0.465 158 G N 0.712 109.698 108.800 0.310 0.000 2.395 158 G HA2 0.267 4.227 3.960 0.001 0.000 0.283 158 G HA3 0.267 4.227 3.960 0.001 0.000 0.283 158 G C 0.280 175.309 174.900 0.216 0.000 1.178 158 G CA -0.354 44.877 45.100 0.218 0.000 0.837 158 G HN 0.838 nan 8.290 nan 0.000 0.518 159 E N 0.743 121.061 120.200 0.197 0.000 2.338 159 E HA -0.132 4.219 4.350 0.001 0.000 0.197 159 E C 2.108 178.850 176.600 0.236 0.000 1.007 159 E CA 0.482 57.027 56.400 0.242 0.000 0.849 159 E CB 0.177 30.011 29.700 0.223 0.000 0.774 159 E HN 0.657 nan 8.360 nan 0.000 0.506 160 K N 1.180 121.685 120.400 0.176 0.000 2.044 160 K HA -0.150 4.171 4.320 0.001 0.000 0.210 160 K C 0.251 176.963 176.600 0.187 0.000 1.049 160 K CA 1.199 57.577 56.287 0.152 0.000 0.927 160 K CB 0.134 32.705 32.500 0.119 0.000 0.713 160 K HN -0.006 nan 8.250 nan 0.000 0.443 161 D N 0.595 121.116 120.400 0.202 0.000 2.639 161 D HA -0.021 4.620 4.640 0.001 0.000 0.233 161 D C 0.153 176.570 176.300 0.194 0.000 1.161 161 D CA -0.086 54.042 54.000 0.213 0.000 1.003 161 D CB 0.408 41.341 40.800 0.221 0.000 1.034 161 D HN 0.236 nan 8.370 nan 0.000 0.514 162 Y N 1.896 122.246 120.300 0.083 0.000 2.181 162 Y HA -0.257 4.294 4.550 0.001 0.000 0.288 162 Y C 2.483 178.373 175.900 -0.016 0.000 1.146 162 Y CA 1.826 59.948 58.100 0.037 0.000 1.164 162 Y CB 0.253 38.735 38.460 0.038 0.000 0.982 162 Y HN 0.224 nan 8.280 nan 0.000 0.515 163 Q N -0.010 119.821 119.800 0.052 0.000 2.124 163 Q HA -0.309 4.031 4.340 0.001 0.000 0.202 163 Q C 2.380 178.171 176.000 -0.348 0.000 0.977 163 Q CA 1.957 57.668 55.803 -0.153 0.000 0.850 163 Q CB -0.258 28.447 28.738 -0.054 0.000 0.901 163 Q HN 0.712 nan 8.270 nan 0.000 0.429 164 Q N 0.023 119.737 119.800 -0.143 0.000 2.050 164 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 164 Q C 2.151 177.954 176.000 -0.328 0.000 0.980 164 Q CA 1.518 57.240 55.803 -0.136 0.000 0.840 164 Q CB -0.223 28.604 28.738 0.150 0.000 0.898 164 Q HN 0.463 nan 8.270 nan 0.000 0.424 165 L N 0.276 121.311 121.223 -0.314 0.000 2.012 165 L HA -0.151 4.190 4.340 0.001 0.000 0.210 165 L C 2.178 178.789 176.870 -0.433 0.000 1.073 165 L CA 1.581 56.188 54.840 -0.388 0.000 0.748 165 L CB -0.688 41.203 42.059 -0.279 0.000 0.891 165 L HN 0.157 nan 8.230 nan 0.000 0.431 166 V N -0.330 119.282 119.914 -0.503 0.000 2.343 166 V HA -0.303 3.818 4.120 0.001 0.000 0.247 166 V C 2.608 178.487 176.094 -0.358 0.000 1.051 166 V CA 2.058 64.098 62.300 -0.434 0.000 1.036 166 V CB -0.553 31.003 31.823 -0.445 0.000 0.654 166 V HN 0.462 nan 8.190 nan 0.000 0.451 167 L N -0.840 120.140 121.223 -0.405 0.000 2.083 167 L HA -0.168 4.173 4.340 0.001 0.000 0.209 167 L C 2.287 178.963 176.870 -0.324 0.000 1.083 167 L CA 1.543 56.157 54.840 -0.377 0.000 0.752 167 L CB -0.407 41.357 42.059 -0.492 0.000 0.899 167 L HN 0.280 nan 8.230 nan 0.000 0.433 168 I N -0.732 119.618 120.570 -0.366 0.000 2.315 168 I HA -0.246 3.924 4.170 0.001 0.000 0.248 168 I C 2.635 178.601 176.117 -0.252 0.000 1.117 168 I CA 1.049 62.142 61.300 -0.345 0.000 1.404 168 I CB -0.207 37.433 38.000 -0.600 0.000 1.071 168 I HN 0.154 nan 8.210 nan 0.000 0.419 169 R N 0.358 120.709 120.500 -0.248 0.000 2.096 169 R HA -0.173 4.168 4.340 0.001 0.000 0.235 169 R C 2.287 178.482 176.300 -0.175 0.000 1.127 169 R CA 1.246 57.239 56.100 -0.179 0.000 0.968 169 R CB -0.287 29.910 30.300 -0.172 0.000 0.861 169 R HN 0.480 nan 8.270 nan 0.000 0.440 170 Q N 0.409 120.083 119.800 -0.210 0.000 2.084 170 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 170 Q C 2.198 178.041 176.000 -0.261 0.000 0.978 170 Q CA 1.236 56.912 55.803 -0.213 0.000 0.844 170 Q CB -0.201 28.402 28.738 -0.223 0.000 0.898 170 Q HN 0.214 nan 8.270 nan 0.000 0.426 171 L N 0.284 121.335 121.223 -0.286 0.000 2.012 171 L HA -0.175 4.166 4.340 0.001 0.000 0.210 171 L C 2.150 178.871 176.870 -0.249 0.000 1.073 171 L CA 1.512 56.134 54.840 -0.364 0.000 0.748 171 L CB -0.496 41.421 42.059 -0.236 0.000 0.891 171 L HN -0.027 nan 8.230 nan 0.000 0.431 172 V N 0.099 119.934 119.914 -0.132 0.000 2.343 172 V HA -0.283 3.837 4.120 0.001 0.000 0.247 172 V C 2.783 178.852 176.094 -0.041 0.000 1.051 172 V CA 1.698 63.969 62.300 -0.048 0.000 1.036 172 V CB -1.271 30.530 31.823 -0.036 0.000 0.654 172 V HN 0.643 nan 8.190 nan 0.000 0.451 173 A N -0.044 122.728 122.820 -0.079 0.000 1.873 173 A HA -0.219 4.101 4.320 0.001 0.000 0.215 173 A C 1.967 179.525 177.584 -0.043 0.000 1.186 173 A CA 1.925 53.928 52.037 -0.056 0.000 0.616 173 A CB -0.649 18.307 19.000 -0.073 0.000 0.823 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 D N -0.821 119.511 120.400 -0.114 0.000 2.178 174 D HA -0.066 4.574 4.640 0.001 0.000 0.201 174 D C 1.098 177.465 176.300 0.112 0.000 0.980 174 D CA 0.971 54.910 54.000 -0.101 0.000 0.842 174 D CB -0.308 40.315 40.800 -0.295 0.000 0.948 174 D HN 0.636 nan 8.370 nan 0.000 0.472 175 F N -0.338 119.600 119.950 -0.019 0.000 2.641 175 F HA 0.125 4.652 4.527 0.001 0.000 0.302 175 F C 0.019 175.812 175.800 -0.012 0.000 1.098 175 F CA -0.696 57.297 58.000 -0.013 0.000 1.318 175 F CB -0.162 38.833 39.000 -0.009 0.000 1.035 175 F HN -0.203 nan 8.300 nan 0.000 0.551 176 N N 1.211 120.003 118.700 0.153 0.000 2.735 176 N HA -0.203 4.538 4.740 0.001 0.000 0.248 176 N C -0.715 174.837 175.510 0.070 0.000 1.083 176 N CA 0.227 53.325 53.050 0.080 0.000 0.703 176 N CB -1.664 36.860 38.487 0.062 0.000 1.005 176 N HN 0.263 nan 8.380 nan 0.000 0.550 177 L N -0.103 121.169 121.223 0.082 0.000 2.410 177 L HA 0.149 4.490 4.340 0.001 0.000 0.273 177 L C 0.874 177.764 176.870 0.034 0.000 1.152 177 L CA -0.051 54.828 54.840 0.065 0.000 0.855 177 L CB 0.405 42.512 42.059 0.081 0.000 1.129 177 L HN 0.105 nan 8.230 nan 0.000 0.463 178 D N 3.510 123.925 120.400 0.025 0.000 2.631 178 D HA 0.302 4.942 4.640 0.001 0.000 0.227 178 D C -0.927 175.380 176.300 0.011 0.000 1.146 178 D CA 0.147 54.155 54.000 0.013 0.000 1.009 178 D CB 0.402 41.206 40.800 0.007 0.000 1.057 178 D HN 0.173 nan 8.370 nan 0.000 0.509 179 V N 1.098 121.018 119.914 0.010 0.000 3.012 179 V HA 0.748 4.869 4.120 0.001 0.000 0.307 179 V C -1.259 174.827 176.094 -0.013 0.000 1.166 179 V CA -0.793 61.510 62.300 0.005 0.000 0.974 179 V CB 1.994 33.831 31.823 0.023 0.000 1.040 179 V HN 0.365 nan 8.190 nan 0.000 0.428 180 A N 5.279 128.077 122.820 -0.036 0.000 2.289 180 A HA 0.741 5.061 4.320 0.001 0.000 0.298 180 A C -0.563 176.957 177.584 -0.107 0.000 1.208 180 A CA -0.382 51.616 52.037 -0.065 0.000 0.845 180 A CB 1.022 19.978 19.000 -0.074 0.000 1.125 180 A HN 1.082 nan 8.150 nan 0.000 0.517 181 V N 3.832 123.697 119.914 -0.082 0.000 2.406 181 V HA 0.293 4.414 4.120 0.001 0.000 0.272 181 V C -0.084 175.932 176.094 -0.131 0.000 1.043 181 V CA -0.272 61.987 62.300 -0.068 0.000 0.915 181 V CB 1.165 32.978 31.823 -0.016 0.000 0.988 181 V HN 0.584 nan 8.190 nan 0.000 0.466 182 V N 4.490 124.253 119.914 -0.252 0.000 2.357 182 V HA 0.628 4.749 4.120 0.001 0.000 0.284 182 V C 0.740 176.800 176.094 -0.057 0.000 1.018 182 V CA -0.405 61.742 62.300 -0.256 0.000 0.841 182 V CB 1.614 33.054 31.823 -0.637 0.000 0.991 182 V HN 0.935 nan 8.190 nan 0.000 0.437 183 G N 3.685 112.504 108.800 0.032 0.000 2.338 183 G HA2 0.554 4.514 3.960 0.001 0.000 0.298 183 G HA3 0.554 4.514 3.960 0.001 0.000 0.298 183 G C -0.798 174.183 174.900 0.135 0.000 1.140 183 G CA -0.307 44.859 45.100 0.109 0.000 0.860 183 G HN 0.536 nan 8.290 nan 0.000 0.470 184 V N 4.577 124.594 119.914 0.172 0.000 2.417 184 V HA 0.304 4.425 4.120 0.001 0.000 0.291 184 V C -1.984 174.193 176.094 0.137 0.000 1.024 184 V CA -1.641 60.758 62.300 0.164 0.000 0.861 184 V CB 2.124 34.062 31.823 0.192 0.000 0.985 184 V HN 0.592 nan 8.190 nan 0.000 0.436 185 P HA 0.042 nan 4.420 nan 0.000 0.265 185 P C 0.066 177.418 177.300 0.087 0.000 1.187 185 P CA 0.230 63.386 63.100 0.093 0.000 0.766 185 P CB 0.167 31.910 31.700 0.072 0.000 0.820 186 T N 2.423 117.025 114.554 0.080 0.000 2.902 186 T HA 0.107 4.458 4.350 0.001 0.000 0.301 186 T C 0.349 175.078 174.700 0.047 0.000 1.012 186 T CA -0.087 62.053 62.100 0.067 0.000 1.151 186 T CB -0.053 68.850 68.868 0.058 0.000 0.946 186 T HN 0.042 nan 8.240 nan 0.000 0.542 187 V N 5.853 125.792 119.914 0.043 0.000 2.498 187 V HA 0.407 4.527 4.120 0.001 0.000 0.279 187 V C 0.579 176.674 176.094 0.001 0.000 1.048 187 V CA -0.412 61.905 62.300 0.029 0.000 0.967 187 V CB 0.944 32.794 31.823 0.044 0.000 0.988 187 V HN 0.742 nan 8.190 nan 0.000 0.473 188 R N 2.514 123.012 120.500 -0.002 0.000 2.807 188 R HA 0.512 4.852 4.340 0.001 0.000 0.276 188 R C -0.634 175.653 176.300 -0.022 0.000 0.979 188 R CA -0.984 55.105 56.100 -0.018 0.000 0.928 188 R CB 1.869 32.165 30.300 -0.007 0.000 1.191 188 R HN 0.602 nan 8.270 nan 0.000 0.471 189 E N 0.645 120.824 120.200 -0.034 0.000 2.416 189 E HA 0.031 4.381 4.350 0.001 0.000 0.254 189 E C 0.921 177.510 176.600 -0.018 0.000 1.241 189 E CA 0.189 56.571 56.400 -0.030 0.000 0.969 189 E CB 0.638 30.314 29.700 -0.039 0.000 0.999 189 E HN 0.761 nan 8.360 nan 0.000 0.481 190 A N 1.539 124.350 122.820 -0.015 0.000 1.978 190 A HA -0.217 4.104 4.320 0.001 0.000 0.220 190 A C 1.343 178.920 177.584 -0.011 0.000 1.170 190 A CA 2.146 54.176 52.037 -0.010 0.000 0.636 190 A CB -0.429 18.566 19.000 -0.009 0.000 0.810 190 A HN 0.597 nan 8.150 nan 0.000 0.448 191 D N -2.717 117.674 120.400 -0.014 0.000 2.340 191 D HA 0.281 4.921 4.640 0.001 0.000 0.220 191 D C 1.171 177.463 176.300 -0.014 0.000 1.039 191 D CA 1.127 55.119 54.000 -0.014 0.000 0.866 191 D CB -0.275 40.515 40.800 -0.016 0.000 0.913 191 D HN 0.774 nan 8.370 nan 0.000 0.523 192 G N 0.109 108.901 108.800 -0.013 0.000 2.253 192 G HA2 -0.235 3.725 3.960 0.001 0.000 0.209 192 G HA3 -0.235 3.725 3.960 0.001 0.000 0.209 192 G C -0.002 174.889 174.900 -0.016 0.000 0.997 192 G CA -0.084 45.010 45.100 -0.011 0.000 0.640 192 G HN 0.420 nan 8.290 nan 0.000 0.496 193 L N 2.565 123.774 121.223 -0.023 0.000 2.584 193 L HA 0.606 4.946 4.340 0.001 0.000 0.272 193 L C 1.080 177.926 176.870 -0.041 0.000 1.195 193 L CA 0.382 55.203 54.840 -0.032 0.000 0.920 193 L CB 0.148 42.184 42.059 -0.039 0.000 1.173 193 L HN 1.040 nan 8.230 nan 0.000 0.489 194 A N 6.991 129.790 122.820 -0.035 0.000 2.524 194 A HA 0.210 4.530 4.320 0.001 0.000 0.250 194 A C 0.489 178.019 177.584 -0.090 0.000 1.078 194 A CA -0.239 51.775 52.037 -0.039 0.000 0.761 194 A CB -0.283 18.709 19.000 -0.013 0.000 1.012 194 A HN 0.848 nan 8.150 nan 0.000 0.500 195 M N 2.356 121.871 119.600 -0.142 0.000 2.245 195 M HA 0.291 4.771 4.480 0.001 0.000 0.344 195 M C 0.559 176.624 176.300 -0.392 0.000 1.170 195 M CA 0.824 55.925 55.300 -0.332 0.000 1.135 195 M CB 0.688 33.023 32.600 -0.441 0.000 1.574 195 M HN 0.819 nan 8.290 nan 0.000 0.452 196 S N 0.581 116.013 115.700 -0.447 0.000 2.543 196 S HA 0.273 4.744 4.470 0.001 0.000 0.274 196 S C 0.255 174.830 174.600 -0.042 0.000 1.149 196 S CA -0.782 57.341 58.200 -0.129 0.000 0.866 196 S CB 1.611 64.800 63.200 -0.020 0.000 1.111 196 S HN 0.671 nan 8.310 nan 0.000 0.457 197 S N 2.110 117.929 115.700 0.198 0.000 2.447 197 S HA -0.002 4.468 4.470 0.001 0.000 0.233 197 S C 1.634 176.180 174.600 -0.089 0.000 1.006 197 S CA 0.735 59.003 58.200 0.114 0.000 0.957 197 S CB -0.211 63.066 63.200 0.127 0.000 0.773 197 S HN 0.650 nan 8.310 nan 0.000 0.507 198 R N 1.325 121.814 120.500 -0.020 0.000 2.276 198 R HA 0.142 4.482 4.340 0.001 0.000 0.203 198 R C 1.254 177.506 176.300 -0.080 0.000 1.017 198 R CA 0.355 56.457 56.100 0.002 0.000 1.010 198 R CB -0.179 30.200 30.300 0.131 0.000 0.900 198 R HN 0.265 nan 8.270 nan 0.000 0.469 199 N N 1.458 120.091 118.700 -0.112 0.000 2.364 199 N HA -0.170 4.570 4.740 0.001 0.000 0.183 199 N C 1.534 176.947 175.510 -0.161 0.000 1.022 199 N CA 1.008 53.994 53.050 -0.107 0.000 0.883 199 N CB -0.160 38.260 38.487 -0.112 0.000 0.965 199 N HN 0.402 nan 8.380 nan 0.000 0.438 200 R N -0.390 119.922 120.500 -0.313 0.000 2.285 200 R HA -0.071 4.269 4.340 0.001 0.000 0.213 200 R C 0.683 176.764 176.300 -0.364 0.000 1.068 200 R CA 0.966 56.844 56.100 -0.371 0.000 1.004 200 R CB -0.580 29.427 30.300 -0.488 0.000 0.873 200 R HN 0.349 nan 8.270 nan 0.000 0.467 201 Y N 1.055 121.339 120.300 -0.026 0.000 2.461 201 Y HA 0.287 4.837 4.550 0.001 0.000 0.277 201 Y C 0.351 176.240 175.900 -0.020 0.000 1.182 201 Y CA -0.741 57.345 58.100 -0.023 0.000 1.276 201 Y CB 0.481 38.926 38.460 -0.025 0.000 1.087 201 Y HN -0.095 nan 8.280 nan 0.000 0.519 202 L N 2.183 123.445 121.223 0.064 0.000 2.265 202 L HA 0.204 4.544 4.340 0.001 0.000 0.288 202 L C -0.087 176.796 176.870 0.021 0.000 1.058 202 L CA -0.912 53.950 54.840 0.037 0.000 0.809 202 L CB 0.464 42.527 42.059 0.007 0.000 1.179 202 L HN 0.203 nan 8.230 nan 0.000 0.429 203 D N 3.531 123.946 120.400 0.025 0.000 2.414 203 D HA 0.158 4.798 4.640 0.001 0.000 0.251 203 D C -1.966 174.336 176.300 0.004 0.000 1.252 203 D CA -1.873 52.136 54.000 0.015 0.000 0.999 203 D CB 0.192 41.002 40.800 0.016 0.000 1.093 203 D HN 0.130 nan 8.370 nan 0.000 0.515 204 P HA -0.156 nan 4.420 nan 0.000 0.216 204 P C 1.130 178.427 177.300 -0.004 0.000 1.150 204 P CA 2.635 65.733 63.100 -0.004 0.000 0.843 204 P CB -0.058 31.640 31.700 -0.004 0.000 0.787 205 A N -0.616 122.203 122.820 -0.002 0.000 1.872 205 A HA -0.226 4.095 4.320 0.001 0.000 0.214 205 A C 2.228 179.811 177.584 -0.003 0.000 1.187 205 A CA 1.459 53.495 52.037 -0.003 0.000 0.614 205 A CB -1.236 17.764 19.000 -0.001 0.000 0.826 205 A HN 0.171 nan 8.150 nan 0.000 0.442 206 Q N -1.068 118.732 119.800 -0.000 0.000 2.124 206 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 206 Q C 2.303 178.300 176.000 -0.005 0.000 0.977 206 Q CA 1.608 57.410 55.803 -0.000 0.000 0.850 206 Q CB -0.181 28.561 28.738 0.008 0.000 0.901 206 Q HN 0.555 nan 8.270 nan 0.000 0.429 207 R N 1.119 121.615 120.500 -0.007 0.000 2.081 207 R HA -0.127 4.213 4.340 0.001 0.000 0.235 207 R C 1.935 178.226 176.300 -0.014 0.000 1.131 207 R CA 1.724 57.816 56.100 -0.014 0.000 0.960 207 R CB -0.739 29.550 30.300 -0.017 0.000 0.856 207 R HN 0.244 nan 8.270 nan 0.000 0.436 208 A N 0.214 123.027 122.820 -0.011 0.000 1.877 208 A HA -0.022 4.298 4.320 0.001 0.000 0.216 208 A C 2.387 179.964 177.584 -0.011 0.000 1.186 208 A CA 1.843 53.873 52.037 -0.011 0.000 0.620 208 A CB -1.122 17.872 19.000 -0.009 0.000 0.822 208 A HN 0.497 nan 8.150 nan 0.000 0.443 209 A N -0.383 122.431 122.820 -0.010 0.000 2.015 209 A HA 0.270 4.591 4.320 0.001 0.000 0.219 209 A C 2.364 179.940 177.584 -0.013 0.000 1.163 209 A CA 1.625 53.656 52.037 -0.011 0.000 0.646 209 A CB -0.824 18.170 19.000 -0.009 0.000 0.806 209 A HN 1.078 nan 8.150 nan 0.000 0.448 210 A N -0.554 122.258 122.820 -0.014 0.000 2.125 210 A HA 0.010 4.331 4.320 0.001 0.000 0.219 210 A C 2.111 179.684 177.584 -0.019 0.000 1.156 210 A CA 1.401 53.428 52.037 -0.017 0.000 0.671 210 A CB -0.871 18.119 19.000 -0.018 0.000 0.794 210 A HN 0.738 nan 8.150 nan 0.000 0.459 211 V N -0.274 119.630 119.914 -0.017 0.000 2.720 211 V HA -0.186 3.935 4.120 0.001 0.000 0.256 211 V C 2.610 178.695 176.094 -0.015 0.000 1.082 211 V CA 1.909 64.199 62.300 -0.017 0.000 1.101 211 V CB -0.733 31.081 31.823 -0.015 0.000 0.693 211 V HN 0.617 nan 8.190 nan 0.000 0.479 212 A N -0.330 122.481 122.820 -0.015 0.000 1.978 212 A HA -0.170 4.150 4.320 0.001 0.000 0.220 212 A C 2.025 179.600 177.584 -0.015 0.000 1.170 212 A CA 2.052 54.081 52.037 -0.014 0.000 0.636 212 A CB -0.511 18.480 19.000 -0.014 0.000 0.810 212 A HN 0.530 nan 8.150 nan 0.000 0.448 213 L N 0.550 121.762 121.223 -0.019 0.000 1.994 213 L HA -0.191 4.150 4.340 0.001 0.000 0.208 213 L C 3.076 179.939 176.870 -0.013 0.000 1.071 213 L CA 2.467 57.295 54.840 -0.021 0.000 0.745 213 L CB -0.757 41.285 42.059 -0.028 0.000 0.892 213 L HN 0.571 nan 8.230 nan 0.000 0.431 214 S N -0.913 114.780 115.700 -0.011 0.000 2.383 214 S HA -0.108 4.363 4.470 0.001 0.000 0.227 214 S C 2.143 176.744 174.600 0.001 0.000 1.026 214 S CA 0.708 58.906 58.200 -0.004 0.000 0.981 214 S CB -0.772 62.424 63.200 -0.006 0.000 0.818 214 S HN 0.315 nan 8.310 nan 0.000 0.472 215 A N 2.269 125.086 122.820 -0.004 0.000 1.902 215 A HA 0.274 4.595 4.320 0.001 0.000 0.217 215 A C 2.546 180.132 177.584 0.004 0.000 1.181 215 A CA 1.804 53.839 52.037 -0.002 0.000 0.623 215 A CB -1.493 17.502 19.000 -0.008 0.000 0.818 215 A HN 0.851 nan 8.150 nan 0.000 0.443 216 A N -0.253 122.568 122.820 0.001 0.000 1.902 216 A HA -0.025 4.295 4.320 0.001 0.000 0.217 216 A C 2.181 179.772 177.584 0.012 0.000 1.181 216 A CA 1.481 53.521 52.037 0.005 0.000 0.623 216 A CB -0.586 18.413 19.000 -0.002 0.000 0.818 216 A HN 0.472 nan 8.150 nan 0.000 0.443 217 L N -0.743 120.486 121.223 0.010 0.000 2.056 217 L HA -0.143 4.198 4.340 0.001 0.000 0.207 217 L C 2.713 179.602 176.870 0.032 0.000 1.078 217 L CA 1.800 56.648 54.840 0.012 0.000 0.749 217 L CB -0.953 41.108 42.059 0.003 0.000 0.901 217 L HN 0.355 nan 8.230 nan 0.000 0.433 218 T N -0.201 114.382 114.554 0.048 0.000 2.904 218 T HA -0.056 4.295 4.350 0.001 0.000 0.267 218 T C 2.014 176.810 174.700 0.160 0.000 1.059 218 T CA 1.009 63.174 62.100 0.109 0.000 1.137 218 T CB -0.129 68.790 68.868 0.086 0.000 0.879 218 T HN 0.407 nan 8.240 nan 0.000 0.467 219 A N 1.704 124.571 122.820 0.079 0.000 1.877 219 A HA 0.192 4.512 4.320 0.001 0.000 0.216 219 A C 2.680 180.316 177.584 0.086 0.000 1.186 219 A CA 1.703 53.783 52.037 0.071 0.000 0.620 219 A CB -1.165 17.852 19.000 0.029 0.000 0.822 219 A HN 0.494 nan 8.150 nan 0.000 0.443 220 A N -0.076 122.776 122.820 0.053 0.000 1.908 220 A HA 0.122 4.443 4.320 0.001 0.000 0.218 220 A C 2.495 180.092 177.584 0.022 0.000 1.181 220 A CA 2.183 54.239 52.037 0.031 0.000 0.627 220 A CB -1.036 17.973 19.000 0.014 0.000 0.818 220 A HN 1.113 nan 8.150 nan 0.000 0.445 221 A N -1.096 121.735 122.820 0.020 0.000 1.972 221 A HA -0.158 4.163 4.320 0.001 0.000 0.219 221 A C 1.930 179.417 177.584 -0.162 0.000 1.169 221 A CA 1.975 53.970 52.037 -0.069 0.000 0.635 221 A CB -0.742 18.205 19.000 -0.089 0.000 0.810 221 A HN 0.691 nan 8.150 nan 0.000 0.446 222 H N -1.112 117.953 119.070 -0.008 0.000 2.448 222 H HA 0.314 4.871 4.556 0.001 0.000 0.292 222 H C 2.308 177.632 175.328 -0.006 0.000 1.035 222 H CA 0.949 56.993 56.048 -0.006 0.000 1.349 222 H CB -0.022 29.737 29.762 -0.006 0.000 1.425 222 H HN 0.492 nan 8.280 nan 0.000 0.539 223 A N 0.861 123.734 122.820 0.088 0.000 2.067 223 A HA 0.014 4.335 4.320 0.001 0.000 0.219 223 A C 2.363 179.957 177.584 0.016 0.000 1.158 223 A CA 1.040 53.105 52.037 0.047 0.000 0.661 223 A CB -0.791 18.231 19.000 0.036 0.000 0.801 223 A HN 0.437 nan 8.150 nan 0.000 0.452 224 A N 0.151 122.969 122.820 -0.004 0.000 2.186 224 A HA -0.087 4.234 4.320 0.001 0.000 0.219 224 A C 2.240 179.814 177.584 -0.017 0.000 1.159 224 A CA 2.104 54.130 52.037 -0.018 0.000 0.680 224 A CB -1.291 17.687 19.000 -0.037 0.000 0.787 224 A HN 0.760 nan 8.150 nan 0.000 0.467 225 T N -2.783 111.764 114.554 -0.013 0.000 2.929 225 T HA 0.120 4.470 4.350 0.001 0.000 0.271 225 T C 1.540 176.238 174.700 -0.003 0.000 1.085 225 T CA 1.258 63.353 62.100 -0.009 0.000 1.125 225 T CB -0.302 68.566 68.868 -0.001 0.000 0.874 225 T HN 0.587 nan 8.240 nan 0.000 0.494 226 A N 0.827 123.648 122.820 0.001 0.000 2.275 226 A HA 0.662 4.983 4.320 0.001 0.000 0.212 226 A C 1.262 178.846 177.584 -0.000 0.000 1.201 226 A CA 0.257 52.296 52.037 0.002 0.000 0.843 226 A CB -0.716 18.288 19.000 0.007 0.000 0.873 226 A HN 1.325 nan 8.150 nan 0.000 0.492 227 G N -2.727 106.071 108.800 -0.003 0.000 2.479 227 G HA2 0.319 4.280 3.960 0.001 0.000 0.686 227 G HA3 0.319 4.280 3.960 0.001 0.000 0.686 227 G C 0.711 175.608 174.900 -0.004 0.000 1.295 227 G CA -0.224 44.873 45.100 -0.004 0.000 0.922 227 G HN 1.167 nan 8.290 nan 0.000 0.582 228 A N -0.679 122.138 122.820 -0.005 0.000 1.877 228 A HA -0.004 4.316 4.320 0.001 0.000 0.216 228 A C 2.317 179.901 177.584 0.000 0.000 1.186 228 A CA 2.769 54.804 52.037 -0.004 0.000 0.620 228 A CB -0.559 18.439 19.000 -0.004 0.000 0.822 228 A HN 1.313 nan 8.150 nan 0.000 0.443 229 Q N -0.162 119.639 119.800 0.001 0.000 2.096 229 Q HA -0.072 4.268 4.340 0.001 0.000 0.204 229 Q C 2.065 178.068 176.000 0.005 0.000 0.982 229 Q CA 2.217 58.022 55.803 0.003 0.000 0.850 229 Q CB -0.600 28.140 28.738 0.003 0.000 0.901 229 Q HN 0.575 nan 8.270 nan 0.000 0.422 230 A N 0.090 122.912 122.820 0.004 0.000 1.902 230 A HA -0.056 4.265 4.320 0.001 0.000 0.217 230 A C 2.264 179.853 177.584 0.009 0.000 1.181 230 A CA 1.862 53.903 52.037 0.007 0.000 0.623 230 A CB -1.160 17.845 19.000 0.007 0.000 0.818 230 A HN 0.510 nan 8.150 nan 0.000 0.443 231 A N -0.261 122.563 122.820 0.006 0.000 1.858 231 A HA -0.038 4.282 4.320 0.001 0.000 0.216 231 A C 2.189 179.778 177.584 0.009 0.000 1.190 231 A CA 1.518 53.559 52.037 0.007 0.000 0.617 231 A CB -0.671 18.328 19.000 -0.001 0.000 0.827 231 A HN 0.455 nan 8.150 nan 0.000 0.443 232 L N -0.498 120.730 121.223 0.008 0.000 2.046 232 L HA -0.193 4.147 4.340 0.001 0.000 0.208 232 L C 2.046 178.923 176.870 0.011 0.000 1.077 232 L CA 1.445 56.291 54.840 0.011 0.000 0.747 232 L CB -0.574 41.493 42.059 0.012 0.000 0.896 232 L HN 0.316 nan 8.230 nan 0.000 0.432 233 D N -0.060 120.346 120.400 0.010 0.000 2.144 233 D HA -0.124 4.516 4.640 0.001 0.000 0.200 233 D C 2.218 178.524 176.300 0.009 0.000 0.978 233 D CA 1.340 55.346 54.000 0.009 0.000 0.833 233 D CB -0.027 40.777 40.800 0.008 0.000 0.961 233 D HN 0.306 nan 8.370 nan 0.000 0.470 234 A N 1.136 123.962 122.820 0.011 0.000 1.877 234 A HA -0.062 4.258 4.320 0.001 0.000 0.216 234 A C 2.328 179.919 177.584 0.011 0.000 1.186 234 A CA 2.266 54.311 52.037 0.012 0.000 0.620 234 A CB -0.805 18.206 19.000 0.018 0.000 0.822 234 A HN 0.230 nan 8.150 nan 0.000 0.443 235 A N -0.253 122.573 122.820 0.011 0.000 1.877 235 A HA -0.178 4.142 4.320 0.001 0.000 0.216 235 A C 2.189 179.777 177.584 0.006 0.000 1.186 235 A CA 2.245 54.287 52.037 0.009 0.000 0.620 235 A CB -0.472 18.535 19.000 0.010 0.000 0.822 235 A HN 0.475 nan 8.150 nan 0.000 0.443 236 R N 0.205 120.710 120.500 0.007 0.000 2.091 236 R HA -0.056 4.285 4.340 0.001 0.000 0.238 236 R C 2.141 178.442 176.300 0.003 0.000 1.136 236 R CA 1.990 58.093 56.100 0.006 0.000 0.959 236 R CB -0.901 29.404 30.300 0.008 0.000 0.856 236 R HN 0.400 nan 8.270 nan 0.000 0.437 237 A N -0.334 122.488 122.820 0.003 0.000 1.908 237 A HA -0.110 4.210 4.320 0.001 0.000 0.218 237 A C 2.328 179.912 177.584 -0.001 0.000 1.181 237 A CA 1.841 53.879 52.037 0.002 0.000 0.627 237 A CB -0.705 18.296 19.000 0.002 0.000 0.818 237 A HN 0.198 nan 8.150 nan 0.000 0.445 238 V N -0.083 119.831 119.914 -0.001 0.000 2.307 238 V HA -0.233 3.888 4.120 0.001 0.000 0.245 238 V C 2.558 178.649 176.094 -0.006 0.000 1.045 238 V CA 1.892 64.190 62.300 -0.003 0.000 1.024 238 V CB -0.766 31.056 31.823 -0.002 0.000 0.651 238 V HN 0.560 nan 8.190 nan 0.000 0.449 239 L N -0.187 121.033 121.223 -0.006 0.000 2.046 239 L HA -0.187 4.154 4.340 0.001 0.000 0.208 239 L C 2.295 179.160 176.870 -0.008 0.000 1.077 239 L CA 1.549 56.383 54.840 -0.010 0.000 0.747 239 L CB -0.704 41.348 42.059 -0.012 0.000 0.896 239 L HN 0.313 nan 8.230 nan 0.000 0.432 240 D N 0.007 120.404 120.400 -0.005 0.000 2.264 240 D HA -0.109 4.532 4.640 0.001 0.000 0.208 240 D C 2.039 178.336 176.300 -0.004 0.000 0.966 240 D CA 1.262 55.260 54.000 -0.004 0.000 0.864 240 D CB 0.098 40.897 40.800 -0.001 0.000 0.933 240 D HN 0.323 nan 8.370 nan 0.000 0.499 241 A N 0.094 122.911 122.820 -0.005 0.000 2.178 241 A HA 0.392 4.712 4.320 0.001 0.000 0.211 241 A C 1.211 178.791 177.584 -0.006 0.000 1.157 241 A CA 0.356 52.390 52.037 -0.005 0.000 0.780 241 A CB 0.018 19.015 19.000 -0.005 0.000 0.828 241 A HN 0.149 nan 8.150 nan 0.000 0.476 242 A N 1.966 124.782 122.820 -0.007 0.000 2.362 242 A HA 0.556 4.877 4.320 0.001 0.000 0.276 242 A C -2.334 175.246 177.584 -0.008 0.000 1.153 242 A CA -1.444 50.588 52.037 -0.009 0.000 0.813 242 A CB -0.076 18.918 19.000 -0.011 0.000 1.081 242 A HN 0.273 nan 8.150 nan 0.000 0.507 243 P HA 0.289 nan 4.420 nan 0.000 0.282 243 P C 0.659 177.954 177.300 -0.007 0.000 1.262 243 P CA 0.995 64.091 63.100 -0.006 0.000 0.773 243 P CB 1.061 32.757 31.700 -0.006 0.000 0.879 244 G N 1.967 110.763 108.800 -0.007 0.000 2.176 244 G HA2 -0.176 3.784 3.960 0.001 0.000 0.252 244 G HA3 -0.176 3.784 3.960 0.001 0.000 0.252 244 G C -0.180 174.715 174.900 -0.010 0.000 1.024 244 G CA -0.151 44.945 45.100 -0.007 0.000 0.755 244 G HN 0.531 nan 8.290 nan 0.000 0.507 245 V N 0.502 120.409 119.914 -0.012 0.000 2.334 245 V HA 0.744 4.865 4.120 0.001 0.000 0.281 245 V C 0.534 176.616 176.094 -0.018 0.000 1.016 245 V CA -0.209 62.081 62.300 -0.017 0.000 0.832 245 V CB 1.519 33.331 31.823 -0.019 0.000 0.999 245 V HN 1.108 nan 8.190 nan 0.000 0.439 246 A N 5.591 128.398 122.820 -0.022 0.000 2.273 246 A HA 0.698 5.018 4.320 0.001 0.000 0.320 246 A C -0.301 177.263 177.584 -0.033 0.000 1.358 246 A CA -0.441 51.583 52.037 -0.021 0.000 0.910 246 A CB 0.701 19.692 19.000 -0.016 0.000 1.159 246 A HN 0.628 nan 8.150 nan 0.000 0.526 247 V N 3.138 123.033 119.914 -0.031 0.000 2.521 247 V HA 0.017 4.138 4.120 0.001 0.000 0.286 247 V C 1.210 177.280 176.094 -0.040 0.000 1.034 247 V CA 0.530 62.801 62.300 -0.048 0.000 1.045 247 V CB 1.084 32.888 31.823 -0.031 0.000 0.974 247 V HN 1.053 nan 8.190 nan 0.000 0.480 248 D N 3.378 123.727 120.400 -0.085 0.000 2.214 248 D HA 0.029 4.670 4.640 0.001 0.000 0.217 248 D C 0.112 176.447 176.300 0.058 0.000 0.973 248 D CA 1.210 55.188 54.000 -0.035 0.000 0.880 248 D CB 0.345 41.086 40.800 -0.099 0.000 1.031 248 D HN 0.621 nan 8.370 nan 0.000 0.468 249 Y N -1.520 118.787 120.300 0.012 0.000 2.609 249 Y HA 0.615 5.165 4.550 0.001 0.000 0.336 249 Y C -1.873 174.034 175.900 0.011 0.000 1.129 249 Y CA -1.749 56.359 58.100 0.013 0.000 1.040 249 Y CB 0.939 39.409 38.460 0.017 0.000 1.310 249 Y HN -0.122 nan 8.280 nan 0.000 0.460 250 L N 2.307 123.689 121.223 0.266 0.000 2.491 250 L HA 0.636 4.977 4.340 0.001 0.000 0.267 250 L C -1.598 175.374 176.870 0.170 0.000 0.971 250 L CA -0.184 54.761 54.840 0.175 0.000 0.857 250 L CB 1.799 43.900 42.059 0.070 0.000 1.226 250 L HN 0.880 nan 8.230 nan 0.000 0.408 251 E N 3.797 124.103 120.200 0.177 0.000 2.331 251 E HA 0.485 4.835 4.350 0.001 0.000 0.275 251 E C -1.816 174.813 176.600 0.048 0.000 0.895 251 E CA -1.018 55.432 56.400 0.084 0.000 0.753 251 E CB 2.976 32.697 29.700 0.034 0.000 1.216 251 E HN 0.435 nan 8.360 nan 0.000 0.434 252 L N 3.017 124.252 121.223 0.020 0.000 2.280 252 L HA 0.468 4.808 4.340 0.001 0.000 0.287 252 L C -0.876 175.991 176.870 -0.006 0.000 1.023 252 L CA 0.053 54.894 54.840 0.002 0.000 0.819 252 L CB 0.552 42.611 42.059 -0.001 0.000 1.212 252 L HN 0.474 nan 8.230 nan 0.000 0.420 253 R N 2.453 122.947 120.500 -0.011 0.000 2.867 253 R HA 0.362 4.702 4.340 0.001 0.000 0.268 253 R C -1.190 175.107 176.300 -0.004 0.000 1.014 253 R CA -1.127 54.969 56.100 -0.007 0.000 0.946 253 R CB 1.577 31.877 30.300 -0.001 0.000 1.208 253 R HN 0.696 nan 8.270 nan 0.000 0.477 254 D N 0.613 121.013 120.400 0.001 0.000 2.390 254 D HA -0.043 4.598 4.640 0.001 0.000 0.236 254 D C 1.549 177.869 176.300 0.034 0.000 1.189 254 D CA -0.030 53.974 54.000 0.007 0.000 0.887 254 D CB 0.729 41.530 40.800 0.002 0.000 1.198 254 D HN 0.547 nan 8.370 nan 0.000 0.444 255 I N -0.324 120.272 120.570 0.044 0.000 2.423 255 I HA 0.029 4.200 4.170 0.001 0.000 0.254 255 I C 1.663 177.878 176.117 0.163 0.000 1.151 255 I CA 1.241 62.610 61.300 0.116 0.000 1.421 255 I CB -0.469 37.593 38.000 0.103 0.000 1.079 255 I HN 0.373 nan 8.210 nan 0.000 0.431 256 G N 0.874 109.712 108.800 0.063 0.000 2.985 256 G HA2 0.251 4.211 3.960 0.001 0.000 0.209 256 G HA3 0.251 4.211 3.960 0.001 0.000 0.209 256 G C 1.139 176.035 174.900 -0.007 0.000 1.165 256 G CA 0.014 45.120 45.100 0.010 0.000 0.776 256 G HN 0.528 nan 8.290 nan 0.000 0.541 257 L N -1.599 119.644 121.223 0.034 0.000 4.668 257 L HA -0.227 4.114 4.340 0.001 0.000 0.439 257 L C 1.697 178.547 176.870 -0.035 0.000 1.120 257 L CA 0.293 55.138 54.840 0.007 0.000 0.961 257 L CB -1.936 40.124 42.059 0.001 0.000 1.918 257 L HN 0.349 nan 8.230 nan 0.000 0.926 258 G N 0.350 109.128 108.800 -0.037 0.000 2.509 258 G HA2 0.471 4.431 3.960 0.001 0.000 0.269 258 G HA3 0.471 4.431 3.960 0.001 0.000 0.269 258 G C -1.732 173.146 174.900 -0.036 0.000 1.416 258 G CA 0.068 45.140 45.100 -0.046 0.000 1.052 258 G HN 0.161 nan 8.290 nan 0.000 0.542 259 P HA 0.199 nan 4.420 nan 0.000 0.228 259 P C -0.780 176.507 177.300 -0.022 0.000 1.748 259 P CA 0.550 63.634 63.100 -0.028 0.000 0.909 259 P CB -0.122 31.561 31.700 -0.028 0.000 1.882 260 M N 1.960 121.548 119.600 -0.020 0.000 2.386 260 M HA 0.383 4.864 4.480 0.001 0.000 0.293 260 M C -2.632 173.660 176.300 -0.013 0.000 1.120 260 M CA -2.077 53.214 55.300 -0.016 0.000 0.909 260 M CB 2.926 35.518 32.600 -0.015 0.000 1.661 260 M HN -0.132 nan 8.290 nan 0.000 0.452 261 P HA 0.215 nan 4.420 nan 0.000 0.274 261 P C -0.651 176.644 177.300 -0.009 0.000 1.237 261 P CA -0.673 62.420 63.100 -0.010 0.000 0.793 261 P CB 0.854 32.549 31.700 -0.009 0.000 0.977 262 L N 2.334 123.551 121.223 -0.009 0.000 2.513 262 L HA 0.101 4.442 4.340 0.001 0.000 0.272 262 L C -0.228 176.637 176.870 -0.009 0.000 1.187 262 L CA 0.848 55.682 54.840 -0.009 0.000 0.895 262 L CB -0.934 41.119 42.059 -0.010 0.000 1.147 262 L HN 0.356 nan 8.230 nan 0.000 0.483 263 N N 4.254 122.949 118.700 -0.009 0.000 2.722 263 N HA 0.517 5.257 4.740 0.001 0.000 0.242 263 N C 0.336 175.840 175.510 -0.010 0.000 1.398 263 N CA 0.165 53.210 53.050 -0.009 0.000 0.755 263 N CB 1.274 39.756 38.487 -0.008 0.000 1.268 263 N HN 0.916 nan 8.380 nan 0.000 0.522 264 G N 0.416 109.209 108.800 -0.012 0.000 3.400 264 G HA2 -0.270 3.691 3.960 0.001 0.000 0.209 264 G HA3 -0.270 3.691 3.960 0.001 0.000 0.209 264 G C -0.132 174.757 174.900 -0.018 0.000 1.411 264 G CA -0.255 44.837 45.100 -0.014 0.000 0.917 264 G HN 0.409 nan 8.290 nan 0.000 0.570 265 S N 1.203 116.894 115.700 -0.015 0.000 2.449 265 S HA 0.748 5.219 4.470 0.001 0.000 0.310 265 S C 0.380 174.968 174.600 -0.019 0.000 1.096 265 S CA 0.234 58.422 58.200 -0.019 0.000 1.095 265 S CB 1.592 64.786 63.200 -0.011 0.000 1.007 265 S HN 1.532 nan 8.310 nan 0.000 0.474 266 G N 1.522 110.302 108.800 -0.034 0.000 2.921 266 G HA2 0.768 4.729 3.960 0.001 0.000 0.291 266 G HA3 0.768 4.729 3.960 0.001 0.000 0.291 266 G C -1.577 173.276 174.900 -0.080 0.000 1.370 266 G CA -0.799 44.277 45.100 -0.039 0.000 0.847 266 G HN 0.511 nan 8.290 nan 0.000 0.532 267 R N -1.088 119.353 120.500 -0.099 0.000 2.574 267 R HA 0.619 4.960 4.340 0.001 0.000 0.288 267 R C -1.759 174.472 176.300 -0.116 0.000 1.004 267 R CA -0.653 55.331 56.100 -0.193 0.000 0.895 267 R CB 1.692 31.758 30.300 -0.391 0.000 1.191 267 R HN 0.502 nan 8.270 nan 0.000 0.444 268 L N 5.322 126.484 121.223 -0.102 0.000 2.287 268 L HA 0.587 4.928 4.340 0.001 0.000 0.287 268 L C -1.733 175.127 176.870 -0.016 0.000 1.022 268 L CA -0.315 54.502 54.840 -0.037 0.000 0.814 268 L CB 1.130 43.173 42.059 -0.027 0.000 1.217 268 L HN 0.612 nan 8.230 nan 0.000 0.420 269 L N 5.847 127.104 121.223 0.057 0.000 2.346 269 L HA 0.776 5.117 4.340 0.001 0.000 0.274 269 L C -0.492 176.492 176.870 0.190 0.000 1.007 269 L CA -0.583 54.341 54.840 0.140 0.000 0.818 269 L CB 1.932 44.135 42.059 0.240 0.000 1.284 269 L HN 0.421 nan 8.230 nan 0.000 0.424 270 V N 1.682 121.639 119.914 0.073 0.000 2.876 270 V HA 0.962 5.083 4.120 0.001 0.000 0.312 270 V C -1.237 174.656 176.094 -0.335 0.000 1.085 270 V CA -0.274 61.962 62.300 -0.106 0.000 0.945 270 V CB 2.057 33.841 31.823 -0.066 0.000 1.017 270 V HN 0.882 nan 8.190 nan 0.000 0.428 271 A N 4.571 126.994 122.820 -0.661 0.000 2.398 271 A HA 1.037 5.357 4.320 0.001 0.000 0.301 271 A C -0.616 176.753 177.584 -0.359 0.000 1.041 271 A CA 0.038 51.725 52.037 -0.582 0.000 0.711 271 A CB 1.744 20.155 19.000 -0.982 0.000 1.240 271 A HN 2.147 nan 8.150 nan 0.000 0.420 272 A N 2.108 124.812 122.820 -0.194 0.000 2.594 272 A HA 0.828 5.149 4.320 0.001 0.000 0.295 272 A C -0.691 176.849 177.584 -0.074 0.000 1.071 272 A CA -0.681 51.284 52.037 -0.120 0.000 0.685 272 A CB 1.288 20.234 19.000 -0.091 0.000 1.285 272 A HN 0.805 nan 8.150 nan 0.000 0.405 273 R N 0.159 120.628 120.500 -0.052 0.000 2.407 273 R HA 0.635 4.975 4.340 0.001 0.000 0.303 273 R C -1.572 174.716 176.300 -0.021 0.000 0.981 273 R CA -0.527 55.555 56.100 -0.030 0.000 0.905 273 R CB 1.345 31.630 30.300 -0.025 0.000 1.099 273 R HN 0.489 nan 8.270 nan 0.000 0.459 274 L N 3.098 124.315 121.223 -0.010 0.000 2.353 274 L HA 0.376 4.717 4.340 0.001 0.000 0.270 274 L C 0.806 177.677 176.870 0.002 0.000 1.003 274 L CA 0.320 55.157 54.840 -0.005 0.000 0.862 274 L CB 1.575 43.634 42.059 -0.001 0.000 1.221 274 L HN 0.959 nan 8.230 nan 0.000 0.430 275 G N 2.340 111.139 108.800 -0.002 0.000 2.561 275 G HA2 -0.394 3.567 3.960 0.001 0.000 0.289 275 G HA3 -0.394 3.567 3.960 0.001 0.000 0.289 275 G C 0.774 175.670 174.900 -0.008 0.000 1.169 275 G CA 0.551 45.649 45.100 -0.002 0.000 0.980 275 G HN 0.678 nan 8.290 nan 0.000 0.550 276 T N -1.906 112.641 114.554 -0.011 0.000 3.086 276 T HA 0.422 4.773 4.350 0.001 0.000 0.250 276 T C 0.936 175.625 174.700 -0.017 0.000 1.074 276 T CA 1.453 63.538 62.100 -0.024 0.000 0.988 276 T CB 0.099 68.938 68.868 -0.049 0.000 0.988 276 T HN 0.784 nan 8.240 nan 0.000 0.530 277 T N 2.984 117.543 114.554 0.008 0.000 2.729 277 T HA 0.390 4.740 4.350 0.001 0.000 0.296 277 T C -0.197 174.513 174.700 0.018 0.000 0.928 277 T CA -0.555 61.567 62.100 0.037 0.000 1.045 277 T CB 1.146 70.064 68.868 0.085 0.000 0.902 277 T HN 0.270 nan 8.240 nan 0.000 0.500 278 R N 3.959 124.467 120.500 0.014 0.000 2.207 278 R HA 0.485 4.825 4.340 0.001 0.000 0.334 278 R C -0.784 175.514 176.300 -0.002 0.000 1.013 278 R CA -0.448 55.647 56.100 -0.009 0.000 0.858 278 R CB 0.239 30.528 30.300 -0.018 0.000 1.094 278 R HN 0.582 nan 8.270 nan 0.000 0.457 279 L N 5.811 127.021 121.223 -0.023 0.000 2.331 279 L HA 0.544 4.885 4.340 0.001 0.000 0.275 279 L C -0.512 176.332 176.870 -0.044 0.000 1.022 279 L CA -0.978 53.852 54.840 -0.018 0.000 0.812 279 L CB 1.579 43.626 42.059 -0.020 0.000 1.257 279 L HN 0.494 nan 8.230 nan 0.000 0.435 280 L N 1.584 122.798 121.223 -0.015 0.000 2.341 280 L HA 0.702 5.043 4.340 0.001 0.000 0.267 280 L C -1.151 175.725 176.870 0.010 0.000 1.009 280 L CA -0.607 54.226 54.840 -0.011 0.000 0.819 280 L CB 2.239 44.328 42.059 0.050 0.000 1.323 280 L HN 0.519 nan 8.230 nan 0.000 0.425 281 D N 0.564 120.971 120.400 0.012 0.000 2.653 281 D HA 0.440 5.080 4.640 0.001 0.000 0.258 281 D C -1.880 174.437 176.300 0.029 0.000 1.252 281 D CA -0.346 53.667 54.000 0.022 0.000 0.777 281 D CB 2.572 43.371 40.800 -0.001 0.000 1.339 281 D HN 0.718 nan 8.370 nan 0.000 0.422 282 N N 0.290 119.000 118.700 0.016 0.000 2.961 282 N HA 0.640 5.380 4.740 0.001 0.000 0.245 282 N C -1.766 173.707 175.510 -0.062 0.000 1.404 282 N CA -0.783 52.252 53.050 -0.025 0.000 0.880 282 N CB 1.666 40.129 38.487 -0.040 0.000 1.461 282 N HN 0.407 nan 8.380 nan 0.000 0.510 283 I N -0.276 120.232 120.570 -0.104 0.000 2.913 283 I HA 0.749 4.920 4.170 0.001 0.000 0.302 283 I C -0.940 175.092 176.117 -0.141 0.000 1.246 283 I CA -1.111 60.132 61.300 -0.095 0.000 1.010 283 I CB 2.088 40.062 38.000 -0.045 0.000 1.259 283 I HN 0.963 nan 8.210 nan 0.000 0.434 284 A N 7.058 129.806 122.820 -0.120 0.000 2.425 284 A HA 0.636 4.957 4.320 0.001 0.000 0.249 284 A C -0.666 176.863 177.584 -0.091 0.000 1.084 284 A CA 0.038 52.005 52.037 -0.117 0.000 0.781 284 A CB 0.218 19.174 19.000 -0.075 0.000 1.019 284 A HN 0.550 nan 8.150 nan 0.000 0.490 285 I N 1.860 122.379 120.570 -0.085 0.000 2.619 285 I HA 0.296 4.466 4.170 0.001 0.000 0.292 285 I C -0.656 175.424 176.117 -0.061 0.000 1.100 285 I CA -0.459 60.797 61.300 -0.073 0.000 1.043 285 I CB 2.203 40.166 38.000 -0.062 0.000 1.239 285 I HN 0.870 nan 8.210 nan 0.000 0.420 286 E N 7.097 127.258 120.200 -0.064 0.000 2.145 286 E HA 0.449 4.800 4.350 0.001 0.000 0.270 286 E C -1.190 175.383 176.600 -0.045 0.000 0.906 286 E CA -0.686 55.684 56.400 -0.050 0.000 0.761 286 E CB 2.647 32.316 29.700 -0.051 0.000 1.116 286 E HN 0.292 nan 8.360 nan 0.000 0.408 287 I N 2.236 122.787 120.570 -0.033 0.000 2.365 287 I HA 0.363 4.534 4.170 0.001 0.000 0.291 287 I C 1.194 177.298 176.117 -0.021 0.000 1.004 287 I CA 0.740 62.024 61.300 -0.026 0.000 1.311 287 I CB 0.185 38.173 38.000 -0.020 0.000 1.401 287 I HN 0.945 nan 8.210 nan 0.000 0.491 288 G N 0.000 108.789 108.800 -0.019 0.000 5.446 288 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 288 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 288 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925