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 1mop_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 IAIEIGTF 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 0.000 176.100 176.117 -0.029 0.000 1.063 3 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 3 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 4 P HA 0.287 nan 4.420 nan 0.000 0.267 4 P C -0.430 176.906 177.300 0.059 0.000 1.200 4 P CA -0.300 62.817 63.100 0.028 0.000 0.772 4 P CB 0.750 32.466 31.700 0.026 0.000 0.855 5 A N 2.223 125.085 122.820 0.071 0.000 2.445 5 A HA 0.388 4.709 4.320 0.002 0.000 0.242 5 A C -0.585 177.007 177.584 0.012 0.000 1.075 5 A CA -0.196 51.828 52.037 -0.023 0.000 0.777 5 A CB -0.277 18.640 19.000 -0.138 0.000 1.013 5 A HN 0.590 nan 8.150 nan 0.000 0.493 6 F N 2.821 122.629 119.950 -0.236 0.000 2.536 6 F HA 0.431 4.959 4.527 0.002 0.000 0.322 6 F C -0.654 174.993 175.800 -0.255 0.000 1.144 6 F CA -0.601 57.310 58.000 -0.148 0.000 0.924 6 F CB 1.383 40.383 39.000 -0.002 0.000 1.181 6 F HN 0.615 nan 8.300 nan 0.000 0.438 7 H N 6.926 125.645 119.070 -0.585 0.000 2.641 7 H HA 0.294 4.851 4.556 0.002 0.000 0.295 7 H C -2.437 172.431 175.328 -0.766 0.000 1.070 7 H CA -1.963 53.802 56.048 -0.471 0.000 1.257 7 H CB 0.792 30.391 29.762 -0.272 0.000 1.393 7 H HN 0.404 nan 8.280 nan 0.000 0.464 8 P HA -0.012 nan 4.420 nan 0.000 0.266 8 P C 0.917 178.131 177.300 -0.144 0.000 1.195 8 P CA 0.488 63.422 63.100 -0.276 0.000 0.768 8 P CB 0.846 32.562 31.700 0.026 0.000 0.838 9 G N 1.352 110.106 108.800 -0.075 0.000 2.168 9 G HA2 -0.241 3.720 3.960 0.002 0.000 0.257 9 G HA3 -0.241 3.720 3.960 0.002 0.000 0.257 9 G C -0.124 174.739 174.900 -0.062 0.000 0.997 9 G CA 0.273 45.350 45.100 -0.038 0.000 0.708 9 G HN 0.653 nan 8.290 nan 0.000 0.520 10 E N -1.635 118.501 120.200 -0.107 0.000 2.433 10 E HA 0.628 4.979 4.350 0.002 0.000 0.273 10 E C -0.794 175.752 176.600 -0.089 0.000 0.950 10 E CA -1.269 55.076 56.400 -0.093 0.000 0.796 10 E CB 1.765 31.403 29.700 -0.103 0.000 1.330 10 E HN 0.166 nan 8.360 nan 0.000 0.455 11 L N 2.150 123.334 121.223 -0.065 0.000 2.281 11 L HA 0.279 4.620 4.340 0.002 0.000 0.285 11 L C -0.940 175.878 176.870 -0.087 0.000 1.074 11 L CA 0.053 54.862 54.840 -0.051 0.000 0.817 11 L CB 0.235 42.273 42.059 -0.036 0.000 1.168 11 L HN 0.362 nan 8.230 nan 0.000 0.434 12 N N 4.597 123.233 118.700 -0.107 0.000 2.408 12 N HA 0.354 5.095 4.740 0.002 0.000 0.280 12 N C -1.306 173.975 175.510 -0.381 0.000 1.002 12 N CA -0.455 52.440 53.050 -0.259 0.000 0.907 12 N CB 2.285 40.642 38.487 -0.217 0.000 1.161 12 N HN 0.342 nan 8.380 nan 0.000 0.488 13 V N 3.709 123.364 119.914 -0.432 0.000 2.370 13 V HA 0.390 4.511 4.120 0.002 0.000 0.283 13 V C -0.915 174.953 176.094 -0.377 0.000 1.023 13 V CA -0.544 61.588 62.300 -0.281 0.000 0.857 13 V CB 0.143 31.902 31.823 -0.108 0.000 0.985 13 V HN 0.517 nan 8.190 nan 0.000 0.443 14 Y N 2.208 122.595 120.300 0.146 0.000 2.409 14 Y HA 0.411 4.962 4.550 0.001 0.000 0.343 14 Y C 1.136 177.186 175.900 0.250 0.000 0.973 14 Y CA -0.542 57.652 58.100 0.156 0.000 1.064 14 Y CB 2.463 40.992 38.460 0.114 0.000 1.207 14 Y HN 0.641 nan 8.280 nan 0.000 0.452 15 S N 0.853 116.755 115.700 0.338 0.000 2.527 15 S HA 0.356 4.827 4.470 0.002 0.000 0.227 15 S C 0.829 175.611 174.600 0.303 0.000 1.059 15 S CA 0.125 58.476 58.200 0.251 0.000 0.919 15 S CB 0.027 63.301 63.200 0.123 0.000 0.805 15 S HN 0.623 nan 8.310 nan 0.000 0.500 16 A N 3.230 126.198 122.820 0.246 0.000 2.454 16 A HA 0.576 4.897 4.320 0.002 0.000 0.260 16 A C -1.433 176.249 177.584 0.164 0.000 1.106 16 A CA -1.420 50.717 52.037 0.166 0.000 0.780 16 A CB 0.102 19.152 19.000 0.083 0.000 1.044 16 A HN 0.249 nan 8.150 nan 0.000 0.498 17 P HA -0.152 nan 4.420 nan 0.000 0.216 17 P C 1.740 178.946 177.300 -0.156 0.000 1.150 17 P CA 1.953 65.061 63.100 0.013 0.000 0.837 17 P CB 0.197 31.936 31.700 0.066 0.000 0.786 18 G N -0.375 108.371 108.800 -0.090 0.000 2.422 18 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 18 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 18 G C 1.203 176.001 174.900 -0.171 0.000 1.146 18 G CA 0.882 45.912 45.100 -0.117 0.000 0.769 18 G HN 0.182 nan 8.290 nan 0.000 0.547 19 D N -0.027 120.274 120.400 -0.165 0.000 2.097 19 D HA -0.091 4.550 4.640 0.002 0.000 0.197 19 D C 2.586 178.589 176.300 -0.496 0.000 0.984 19 D CA 0.796 54.634 54.000 -0.271 0.000 0.826 19 D CB -0.699 40.000 40.800 -0.168 0.000 0.973 19 D HN 0.128 nan 8.370 nan 0.000 0.460 20 V N 0.764 120.376 119.914 -0.503 0.000 2.515 20 V HA -0.177 3.944 4.120 0.002 0.000 0.250 20 V C 2.143 177.960 176.094 -0.462 0.000 1.058 20 V CA 1.945 63.890 62.300 -0.591 0.000 1.064 20 V CB -0.413 30.972 31.823 -0.730 0.000 0.675 20 V HN 0.179 nan 8.190 nan 0.000 0.461 21 A N -0.494 122.094 122.820 -0.386 0.000 1.873 21 A HA -0.214 4.107 4.320 0.002 0.000 0.215 21 A C 1.977 179.418 177.584 -0.239 0.000 1.186 21 A CA 1.931 53.803 52.037 -0.276 0.000 0.616 21 A CB -0.696 18.176 19.000 -0.213 0.000 0.823 21 A HN 0.586 nan 8.150 nan 0.000 0.442 22 D N -0.278 119.976 120.400 -0.243 0.000 2.117 22 D HA -0.101 4.540 4.640 0.002 0.000 0.197 22 D C 2.080 178.237 176.300 -0.238 0.000 0.987 22 D CA 1.503 55.379 54.000 -0.207 0.000 0.829 22 D CB -0.384 40.304 40.800 -0.186 0.000 0.961 22 D HN 0.215 nan 8.370 nan 0.000 0.460 23 V N 0.495 120.211 119.914 -0.330 0.000 2.427 23 V HA -0.179 3.942 4.120 0.002 0.000 0.248 23 V C 2.564 178.467 176.094 -0.318 0.000 1.051 23 V CA 1.643 63.733 62.300 -0.350 0.000 1.048 23 V CB -0.465 31.070 31.823 -0.481 0.000 0.666 23 V HN 0.178 nan 8.190 nan 0.000 0.456 24 S N -0.112 115.418 115.700 -0.283 0.000 2.356 24 S HA -0.270 4.201 4.470 0.002 0.000 0.223 24 S C 2.247 176.738 174.600 -0.181 0.000 1.032 24 S CA 2.040 60.109 58.200 -0.219 0.000 1.005 24 S CB -0.328 62.758 63.200 -0.190 0.000 0.867 24 S HN 0.565 nan 8.310 nan 0.000 0.449 25 R N 0.511 120.910 120.500 -0.168 0.000 2.073 25 R HA -0.063 4.278 4.340 0.002 0.000 0.234 25 R C 2.394 178.617 176.300 -0.129 0.000 1.134 25 R CA 1.513 57.535 56.100 -0.130 0.000 0.952 25 R CB -0.787 29.442 30.300 -0.119 0.000 0.850 25 R HN 0.458 nan 8.270 nan 0.000 0.433 26 A N 1.168 123.896 122.820 -0.153 0.000 1.908 26 A HA -0.143 4.178 4.320 0.002 0.000 0.218 26 A C 2.243 179.735 177.584 -0.153 0.000 1.181 26 A CA 1.351 53.303 52.037 -0.141 0.000 0.627 26 A CB -0.579 18.330 19.000 -0.152 0.000 0.818 26 A HN 0.367 nan 8.150 nan 0.000 0.445 27 L N -1.216 119.881 121.223 -0.211 0.000 2.017 27 L HA -0.186 4.155 4.340 0.002 0.000 0.208 27 L C 2.801 179.595 176.870 -0.126 0.000 1.073 27 L CA 1.862 56.577 54.840 -0.209 0.000 0.745 27 L CB -0.421 41.470 42.059 -0.281 0.000 0.894 27 L HN 0.458 nan 8.230 nan 0.000 0.432 28 R N 0.399 120.833 120.500 -0.111 0.000 2.096 28 R HA -0.149 4.191 4.340 0.002 0.000 0.235 28 R C 2.267 178.531 176.300 -0.060 0.000 1.127 28 R CA 1.251 57.306 56.100 -0.074 0.000 0.968 28 R CB -0.175 30.084 30.300 -0.069 0.000 0.861 28 R HN 0.315 nan 8.270 nan 0.000 0.440 29 L N 0.302 121.485 121.223 -0.067 0.000 2.201 29 L HA -0.093 4.248 4.340 0.002 0.000 0.212 29 L C 2.186 179.030 176.870 -0.043 0.000 1.105 29 L CA 1.611 56.420 54.840 -0.052 0.000 0.775 29 L CB -0.398 41.629 42.059 -0.055 0.000 0.913 29 L HN 0.432 nan 8.230 nan 0.000 0.440 30 T N -4.182 110.342 114.554 -0.050 0.000 3.129 30 T HA 0.204 4.555 4.350 0.002 0.000 0.251 30 T C 1.399 176.083 174.700 -0.026 0.000 1.117 30 T CA 0.569 62.648 62.100 -0.035 0.000 1.034 30 T CB 0.566 69.412 68.868 -0.037 0.000 0.968 30 T HN 0.464 nan 8.240 nan 0.000 0.526 31 G N 1.467 110.250 108.800 -0.030 0.000 2.179 31 G HA2 -0.195 3.766 3.960 0.002 0.000 0.220 31 G HA3 -0.195 3.766 3.960 0.002 0.000 0.220 31 G C 0.118 175.008 174.900 -0.017 0.000 0.990 31 G CA -0.498 44.590 45.100 -0.019 0.000 0.646 31 G HN 0.633 nan 8.290 nan 0.000 0.517 32 R N 0.660 121.144 120.500 -0.027 0.000 2.340 32 R HA 0.474 4.815 4.340 0.002 0.000 0.300 32 R C 0.341 176.628 176.300 -0.021 0.000 1.069 32 R CA -0.407 55.680 56.100 -0.021 0.000 0.984 32 R CB 0.739 31.019 30.300 -0.035 0.000 1.003 32 R HN 0.184 nan 8.270 nan 0.000 0.459 33 R N 1.817 122.316 120.500 -0.002 0.000 2.265 33 R HA 0.179 4.520 4.340 0.002 0.000 0.314 33 R C -0.419 175.890 176.300 0.015 0.000 1.053 33 R CA -0.400 55.705 56.100 0.009 0.000 0.931 33 R CB 1.165 31.481 30.300 0.027 0.000 1.024 33 R HN 0.288 nan 8.270 nan 0.000 0.457 34 V N 5.636 125.555 119.914 0.009 0.000 2.461 34 V HA 0.199 4.320 4.120 0.002 0.000 0.275 34 V C 0.321 176.453 176.094 0.064 0.000 1.047 34 V CA -0.075 62.233 62.300 0.014 0.000 0.955 34 V CB 1.267 33.079 31.823 -0.018 0.000 0.988 34 V HN 0.628 nan 8.190 nan 0.000 0.471 35 M N 6.045 125.695 119.600 0.082 0.000 2.294 35 M HA 0.525 5.006 4.480 0.002 0.000 0.335 35 M C -0.885 175.494 176.300 0.131 0.000 1.079 35 M CA -0.806 54.597 55.300 0.172 0.000 0.982 35 M CB 1.467 34.133 32.600 0.111 0.000 1.651 35 M HN 0.491 nan 8.290 nan 0.000 0.437 36 L N 4.193 125.536 121.223 0.199 0.000 2.341 36 L HA 0.685 5.026 4.340 0.002 0.000 0.278 36 L C -1.220 175.729 176.870 0.132 0.000 1.005 36 L CA -0.443 54.474 54.840 0.128 0.000 0.818 36 L CB 1.687 43.805 42.059 0.099 0.000 1.259 36 L HN 0.465 nan 8.230 nan 0.000 0.418 37 V N 6.562 126.503 119.914 0.044 0.000 2.305 37 V HA 0.441 4.562 4.120 0.002 0.000 0.275 37 V C -2.315 173.761 176.094 -0.030 0.000 1.020 37 V CA -1.325 60.962 62.300 -0.022 0.000 0.811 37 V CB 1.178 32.983 31.823 -0.030 0.000 1.031 37 V HN 0.705 nan 8.190 nan 0.000 0.439 38 P HA 0.409 nan 4.420 nan 0.000 0.282 38 P C -0.135 177.216 177.300 0.084 0.000 1.262 38 P CA 0.161 63.280 63.100 0.031 0.000 0.773 38 P CB 1.015 32.767 31.700 0.086 0.000 0.879 39 T N -0.331 114.289 114.554 0.109 0.000 2.865 39 T HA 0.541 4.892 4.350 0.002 0.000 0.294 39 T C 0.245 175.009 174.700 0.106 0.000 1.119 39 T CA -0.828 61.339 62.100 0.112 0.000 1.007 39 T CB 1.122 69.976 68.868 -0.024 0.000 1.225 39 T HN 0.123 nan 8.240 nan 0.000 0.515 40 M N 1.489 121.157 119.600 0.114 0.000 2.673 40 M HA 0.362 4.842 4.480 0.002 0.000 0.334 40 M C 1.139 177.529 176.300 0.150 0.000 1.211 40 M CA 0.040 55.398 55.300 0.096 0.000 0.962 40 M CB -0.195 32.410 32.600 0.009 0.000 1.343 40 M HN 1.254 nan 8.290 nan 0.000 0.511 41 G N 1.389 110.204 108.800 0.024 0.000 2.645 41 G HA2 -0.100 3.861 3.960 0.002 0.000 0.239 41 G HA3 -0.100 3.861 3.960 0.002 0.000 0.239 41 G C 0.233 175.114 174.900 -0.032 0.000 1.331 41 G CA -0.095 44.993 45.100 -0.021 0.000 0.890 41 G HN 1.143 nan 8.290 nan 0.000 0.572 42 A N -2.068 120.745 122.820 -0.013 0.000 2.610 42 A HA -0.040 4.281 4.320 0.002 0.000 0.299 42 A C 0.754 178.309 177.584 -0.049 0.000 1.487 42 A CA 1.693 53.729 52.037 -0.003 0.000 0.743 42 A CB -2.047 16.965 19.000 0.019 0.000 1.070 42 A HN 1.867 nan 8.150 nan 0.000 0.439 43 L N 0.966 122.086 121.223 -0.172 0.000 2.453 43 L HA 0.510 4.851 4.340 0.002 0.000 0.272 43 L C 0.947 177.849 176.870 0.055 0.000 1.182 43 L CA 0.258 54.944 54.840 -0.257 0.000 0.858 43 L CB 0.206 42.121 42.059 -0.239 0.000 1.120 43 L HN 0.828 nan 8.230 nan 0.000 0.474 44 H N -0.635 118.685 119.070 0.416 0.000 2.949 44 H HA 0.327 4.884 4.556 0.001 0.000 0.310 44 H C 0.324 175.747 175.328 0.158 0.000 1.405 44 H CA -1.021 55.147 56.048 0.200 0.000 1.253 44 H CB 0.507 30.344 29.762 0.125 0.000 1.932 44 H HN 0.355 nan 8.280 nan 0.000 0.602 45 E N 0.077 120.478 120.200 0.335 0.000 2.209 45 E HA -0.057 4.294 4.350 0.002 0.000 0.196 45 E C 2.147 178.876 176.600 0.215 0.000 0.993 45 E CA 1.819 58.340 56.400 0.202 0.000 0.819 45 E CB -0.793 28.978 29.700 0.119 0.000 0.745 45 E HN 0.815 nan 8.360 nan 0.000 0.477 46 G N -1.143 107.913 108.800 0.427 0.000 2.422 46 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 46 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 46 G C 1.110 176.012 174.900 0.003 0.000 1.146 46 G CA 1.117 46.341 45.100 0.207 0.000 0.769 46 G HN 0.399 nan 8.290 nan 0.000 0.547 47 H N 0.021 119.064 119.070 -0.045 0.000 2.395 47 H HA 0.157 4.714 4.556 0.002 0.000 0.299 47 H C 2.581 177.888 175.328 -0.035 0.000 1.070 47 H CA 0.780 56.775 56.048 -0.090 0.000 1.356 47 H CB -0.048 29.596 29.762 -0.197 0.000 1.401 47 H HN 0.218 nan 8.280 nan 0.000 0.524 48 L N 0.075 121.364 121.223 0.109 0.000 2.131 48 L HA -0.151 4.190 4.340 0.002 0.000 0.210 48 L C 2.711 179.601 176.870 0.033 0.000 1.092 48 L CA 0.798 55.673 54.840 0.057 0.000 0.759 48 L CB -0.560 41.533 42.059 0.057 0.000 0.903 48 L HN 0.361 nan 8.230 nan 0.000 0.435 49 A N 0.468 123.317 122.820 0.049 0.000 1.933 49 A HA -0.150 4.171 4.320 0.002 0.000 0.218 49 A C 2.270 179.868 177.584 0.023 0.000 1.175 49 A CA 1.351 53.411 52.037 0.039 0.000 0.628 49 A CB -0.581 18.454 19.000 0.057 0.000 0.814 49 A HN 0.366 nan 8.150 nan 0.000 0.444 50 L N -0.742 120.500 121.223 0.031 0.000 2.056 50 L HA -0.145 4.196 4.340 0.002 0.000 0.207 50 L C 2.517 179.296 176.870 -0.151 0.000 1.078 50 L CA 1.042 55.887 54.840 0.008 0.000 0.749 50 L CB -0.751 41.343 42.059 0.058 0.000 0.901 50 L HN 0.227 nan 8.230 nan 0.000 0.433 51 V N 0.136 119.990 119.914 -0.101 0.000 2.287 51 V HA -0.291 3.829 4.120 0.002 0.000 0.248 51 V C 2.650 178.643 176.094 -0.168 0.000 1.053 51 V CA 1.851 64.065 62.300 -0.144 0.000 1.027 51 V CB -0.617 31.168 31.823 -0.063 0.000 0.646 51 V HN 0.417 nan 8.190 nan 0.000 0.447 52 R N 0.044 120.484 120.500 -0.099 0.000 2.092 52 R HA -0.071 4.270 4.340 0.002 0.000 0.231 52 R C 2.409 178.644 176.300 -0.109 0.000 1.119 52 R CA 1.346 57.399 56.100 -0.079 0.000 0.970 52 R CB -0.580 29.703 30.300 -0.029 0.000 0.864 52 R HN 0.539 nan 8.270 nan 0.000 0.440 53 A N 1.280 124.022 122.820 -0.130 0.000 1.902 53 A HA -0.105 4.216 4.320 0.002 0.000 0.217 53 A C 2.363 179.756 177.584 -0.318 0.000 1.181 53 A CA 1.663 53.641 52.037 -0.099 0.000 0.623 53 A CB -0.630 18.405 19.000 0.058 0.000 0.818 53 A HN 0.387 nan 8.150 nan 0.000 0.443 54 A N -0.485 121.867 122.820 -0.780 0.000 1.898 54 A HA -0.138 4.183 4.320 0.002 0.000 0.216 54 A C 2.135 179.529 177.584 -0.317 0.000 1.181 54 A CA 1.849 53.325 52.037 -0.934 0.000 0.620 54 A CB -0.428 17.973 19.000 -0.999 0.000 0.819 54 A HN 0.499 nan 8.150 nan 0.000 0.442 55 K N -0.058 120.212 120.400 -0.217 0.000 2.147 55 K HA -0.183 4.138 4.320 0.002 0.000 0.205 55 K C 2.168 178.738 176.600 -0.051 0.000 1.049 55 K CA 1.486 57.713 56.287 -0.099 0.000 0.936 55 K CB -0.110 32.346 32.500 -0.072 0.000 0.722 55 K HN 0.654 nan 8.250 nan 0.000 0.446 56 R N -0.093 120.380 120.500 -0.045 0.000 2.235 56 R HA 0.031 4.372 4.340 0.002 0.000 0.213 56 R C 0.211 176.522 176.300 0.019 0.000 1.059 56 R CA 0.241 56.338 56.100 -0.004 0.000 0.997 56 R CB -0.336 29.969 30.300 0.008 0.000 0.884 56 R HN -0.167 nan 8.270 nan 0.000 0.462 57 V N 3.876 123.808 119.914 0.030 0.000 2.493 57 V HA 0.087 4.208 4.120 0.002 0.000 0.292 57 V C -2.008 174.109 176.094 0.040 0.000 1.016 57 V CA -1.367 60.970 62.300 0.062 0.000 1.097 57 V CB 0.478 32.367 31.823 0.111 0.000 0.947 57 V HN 0.184 nan 8.190 nan 0.000 0.479 58 P HA 0.178 nan 4.420 nan 0.000 0.264 58 P C 0.897 178.213 177.300 0.027 0.000 1.193 58 P CA 1.223 64.339 63.100 0.028 0.000 0.763 58 P CB 0.509 32.224 31.700 0.026 0.000 0.810 59 G N 1.825 110.639 108.800 0.023 0.000 2.160 59 G HA2 -0.220 3.741 3.960 0.002 0.000 0.251 59 G HA3 -0.220 3.741 3.960 0.002 0.000 0.251 59 G C 0.295 175.209 174.900 0.022 0.000 1.008 59 G CA 0.295 45.408 45.100 0.021 0.000 0.724 59 G HN 0.775 nan 8.290 nan 0.000 0.514 60 S N -1.690 114.024 115.700 0.024 0.000 2.672 60 S HA 0.787 5.258 4.470 0.002 0.000 0.276 60 S C 0.009 174.623 174.600 0.023 0.000 1.207 60 S CA -0.198 58.016 58.200 0.024 0.000 1.002 60 S CB 2.801 66.016 63.200 0.026 0.000 0.998 60 S HN 1.597 nan 8.310 nan 0.000 0.542 61 V N 1.784 121.710 119.914 0.021 0.000 2.588 61 V HA 0.620 4.741 4.120 0.002 0.000 0.304 61 V C -1.105 175.005 176.094 0.027 0.000 1.042 61 V CA -0.680 61.641 62.300 0.035 0.000 0.877 61 V CB 1.740 33.571 31.823 0.013 0.000 0.996 61 V HN 0.903 nan 8.190 nan 0.000 0.425 62 V N 7.178 127.112 119.914 0.032 0.000 2.394 62 V HA 0.502 4.623 4.120 0.002 0.000 0.282 62 V C -0.146 175.975 176.094 0.045 0.000 1.031 62 V CA -0.457 61.848 62.300 0.009 0.000 0.881 62 V CB 1.649 33.450 31.823 -0.037 0.000 0.982 62 V HN 0.662 nan 8.190 nan 0.000 0.451 63 V N 5.873 125.816 119.914 0.048 0.000 2.384 63 V HA 0.433 4.554 4.120 0.002 0.000 0.287 63 V C -0.174 175.969 176.094 0.082 0.000 1.020 63 V CA -0.534 61.816 62.300 0.084 0.000 0.850 63 V CB 1.886 33.756 31.823 0.078 0.000 0.987 63 V HN 0.608 nan 8.190 nan 0.000 0.436 64 V N 4.780 124.751 119.914 0.094 0.000 2.384 64 V HA 0.476 4.597 4.120 0.002 0.000 0.287 64 V C 0.337 176.509 176.094 0.129 0.000 1.020 64 V CA -0.378 61.968 62.300 0.076 0.000 0.850 64 V CB 2.023 33.866 31.823 0.033 0.000 0.987 64 V HN 0.990 nan 8.190 nan 0.000 0.436 65 S N 5.940 121.725 115.700 0.141 0.000 2.541 65 S HA 0.797 5.268 4.470 0.002 0.000 0.283 65 S C -0.682 173.967 174.600 0.081 0.000 1.196 65 S CA -0.647 57.648 58.200 0.158 0.000 1.062 65 S CB 1.426 64.758 63.200 0.221 0.000 1.009 65 S HN 0.506 nan 8.310 nan 0.000 0.502 66 I N 3.102 123.697 120.570 0.041 0.000 2.439 66 I HA 0.526 4.697 4.170 0.002 0.000 0.283 66 I C -1.452 174.735 176.117 0.118 0.000 1.023 66 I CA -0.452 60.881 61.300 0.055 0.000 1.100 66 I CB 1.466 39.482 38.000 0.026 0.000 1.238 66 I HN 0.726 nan 8.210 nan 0.000 0.445 67 F N 7.043 126.963 119.950 -0.050 0.000 2.722 67 F HA 0.377 4.905 4.527 0.001 0.000 0.336 67 F C -1.298 174.507 175.800 0.009 0.000 1.216 67 F CA -0.734 57.235 58.000 -0.052 0.000 1.065 67 F CB 1.272 40.210 39.000 -0.103 0.000 1.325 67 F HN -0.006 nan 8.300 nan 0.000 0.524 68 V N 5.478 125.115 119.914 -0.462 0.000 2.338 68 V HA 0.109 4.230 4.120 0.002 0.000 0.255 68 V C 0.267 175.881 176.094 -0.800 0.000 1.082 68 V CA -0.462 61.569 62.300 -0.448 0.000 0.951 68 V CB 0.121 31.765 31.823 -0.297 0.000 1.102 68 V HN 0.664 nan 8.190 nan 0.000 0.489 69 N N 7.864 126.178 118.700 -0.644 0.000 2.416 69 N HA 0.125 4.866 4.740 0.002 0.000 0.271 69 N C -1.439 174.029 175.510 -0.070 0.000 1.245 69 N CA -1.542 51.207 53.050 -0.501 0.000 0.940 69 N CB 1.271 39.738 38.487 -0.033 0.000 1.175 69 N HN 0.232 nan 8.380 nan 0.000 0.483 70 P HA -0.159 nan 4.420 nan 0.000 0.219 70 P C 1.425 178.741 177.300 0.028 0.000 1.146 70 P CA 1.058 64.125 63.100 -0.055 0.000 0.808 70 P CB 0.093 31.705 31.700 -0.147 0.000 0.779 71 M N -0.050 119.498 119.600 -0.086 0.000 2.446 71 M HA -0.173 4.308 4.480 0.002 0.000 0.263 71 M C 1.640 177.925 176.300 -0.025 0.000 1.066 71 M CA 1.564 56.806 55.300 -0.097 0.000 1.087 71 M CB -0.293 32.230 32.600 -0.129 0.000 1.406 71 M HN -0.011 nan 8.290 nan 0.000 0.459 72 Q N -0.950 118.841 119.800 -0.014 0.000 2.280 72 Q HA 0.115 4.456 4.340 0.002 0.000 0.201 72 Q C -0.707 175.171 176.000 -0.203 0.000 0.890 72 Q CA -0.167 55.536 55.803 -0.165 0.000 0.947 72 Q CB 0.036 28.579 28.738 -0.325 0.000 1.081 72 Q HN 0.296 nan 8.270 nan 0.000 0.502 73 F N 1.110 121.035 119.950 -0.042 0.000 2.421 73 F HA 0.572 5.100 4.527 0.002 0.000 0.337 73 F C 0.967 176.746 175.800 -0.034 0.000 1.105 73 F CA -0.712 57.267 58.000 -0.035 0.000 1.049 73 F CB 1.464 40.422 39.000 -0.069 0.000 1.139 73 F HN 0.004 nan 8.300 nan 0.000 0.479 74 G N 1.252 110.120 108.800 0.113 0.000 2.444 74 G HA2 0.484 4.445 3.960 0.002 0.000 0.268 74 G HA3 0.484 4.445 3.960 0.002 0.000 0.268 74 G C -0.423 174.522 174.900 0.075 0.000 1.203 74 G CA -0.598 44.539 45.100 0.061 0.000 0.835 74 G HN 0.947 nan 8.290 nan 0.000 0.543 75 A N 0.350 123.195 122.820 0.041 0.000 2.587 75 A HA 0.577 4.898 4.320 0.002 0.000 0.233 75 A C 1.246 178.845 177.584 0.025 0.000 1.049 75 A CA 1.341 53.393 52.037 0.026 0.000 0.754 75 A CB -0.249 18.758 19.000 0.011 0.000 0.977 75 A HN 2.572 nan 8.150 nan 0.000 0.509 76 G N 0.262 109.071 108.800 0.014 0.000 2.270 76 G HA2 0.405 4.366 3.960 0.002 0.000 0.268 76 G HA3 0.405 4.366 3.960 0.002 0.000 0.268 76 G C 0.531 175.432 174.900 0.001 0.000 1.312 76 G CA 0.070 45.175 45.100 0.008 0.000 1.050 76 G HN 1.654 nan 8.290 nan 0.000 0.474 77 G N -0.636 108.162 108.800 -0.002 0.000 3.141 77 G HA2 0.353 4.314 3.960 0.002 0.000 0.218 77 G HA3 0.353 4.314 3.960 0.002 0.000 0.218 77 G C 0.829 175.725 174.900 -0.007 0.000 1.170 77 G CA 1.437 46.526 45.100 -0.017 0.000 0.769 77 G HN 0.491 nan 8.290 nan 0.000 0.546 78 D N 0.506 120.934 120.400 0.048 0.000 2.117 78 D HA -0.127 4.514 4.640 0.002 0.000 0.197 78 D C 2.339 178.668 176.300 0.049 0.000 0.987 78 D CA 0.499 54.586 54.000 0.145 0.000 0.829 78 D CB -0.030 40.948 40.800 0.297 0.000 0.961 78 D HN 0.279 nan 8.370 nan 0.000 0.460 79 L N 0.845 121.949 121.223 -0.198 0.000 2.046 79 L HA -0.123 4.218 4.340 0.002 0.000 0.208 79 L C 1.296 177.935 176.870 -0.384 0.000 1.077 79 L CA 1.864 56.254 54.840 -0.749 0.000 0.747 79 L CB -0.507 41.186 42.059 -0.610 0.000 0.896 79 L HN -0.111 nan 8.230 nan 0.000 0.432 80 D N -0.193 120.094 120.400 -0.189 0.000 2.219 80 D HA -0.057 4.584 4.640 0.002 0.000 0.205 80 D C 2.005 178.272 176.300 -0.056 0.000 0.970 80 D CA 1.280 55.214 54.000 -0.110 0.000 0.851 80 D CB 0.069 40.824 40.800 -0.075 0.000 0.943 80 D HN 0.521 nan 8.370 nan 0.000 0.488 81 A N -0.243 122.555 122.820 -0.036 0.000 2.169 81 A HA -0.069 4.251 4.320 0.002 0.000 0.212 81 A C 0.669 178.282 177.584 0.048 0.000 1.153 81 A CA -0.190 51.835 52.037 -0.020 0.000 0.756 81 A CB -0.445 18.519 19.000 -0.061 0.000 0.813 81 A HN 0.150 nan 8.150 nan 0.000 0.471 82 Y N 2.447 122.731 120.300 -0.027 0.000 2.620 82 Y HA 0.244 4.795 4.550 0.001 0.000 0.330 82 Y C -1.890 174.062 175.900 0.086 0.000 1.186 82 Y CA -2.187 55.958 58.100 0.075 0.000 1.467 82 Y CB 0.490 38.970 38.460 0.033 0.000 1.262 82 Y HN 0.176 nan 8.280 nan 0.000 0.550 83 P HA 0.136 nan 4.420 nan 0.000 0.271 83 P C -1.371 175.926 177.300 -0.005 0.000 1.216 83 P CA 0.060 63.100 63.100 -0.099 0.000 0.771 83 P CB 0.701 32.307 31.700 -0.156 0.000 0.864 84 R N 1.460 121.981 120.500 0.034 0.000 2.483 84 R HA 0.476 4.817 4.340 0.002 0.000 0.303 84 R C -0.197 176.118 176.300 0.025 0.000 0.987 84 R CA -0.466 55.666 56.100 0.054 0.000 0.881 84 R CB 1.544 31.878 30.300 0.057 0.000 1.177 84 R HN 0.460 nan 8.270 nan 0.000 0.451 85 T N -0.647 113.918 114.554 0.018 0.000 3.658 85 T HA 0.244 4.595 4.350 0.002 0.000 0.245 85 T C -2.286 172.417 174.700 0.004 0.000 1.292 85 T CA -1.656 60.447 62.100 0.006 0.000 1.598 85 T CB 1.036 69.902 68.868 -0.003 0.000 0.861 85 T HN 0.157 nan 8.240 nan 0.000 0.663 86 P HA -0.123 nan 4.420 nan 0.000 0.215 86 P C 1.319 178.619 177.300 0.000 0.000 1.157 86 P CA 1.185 64.290 63.100 0.007 0.000 0.874 86 P CB 0.158 31.865 31.700 0.012 0.000 0.790 87 D N -0.592 119.808 120.400 -0.000 0.000 2.117 87 D HA -0.150 4.491 4.640 0.002 0.000 0.197 87 D C 1.408 177.705 176.300 -0.006 0.000 0.987 87 D CA 1.174 55.172 54.000 -0.003 0.000 0.829 87 D CB -0.576 40.223 40.800 -0.003 0.000 0.961 87 D HN 0.197 nan 8.370 nan 0.000 0.460 88 D N 0.912 121.309 120.400 -0.005 0.000 2.144 88 D HA -0.106 4.535 4.640 0.002 0.000 0.200 88 D C 1.578 177.871 176.300 -0.011 0.000 0.978 88 D CA 0.717 54.714 54.000 -0.006 0.000 0.833 88 D CB -0.217 40.581 40.800 -0.004 0.000 0.961 88 D HN 0.150 nan 8.370 nan 0.000 0.470 89 D N 0.506 120.896 120.400 -0.016 0.000 2.097 89 D HA -0.093 4.548 4.640 0.002 0.000 0.195 89 D C 2.358 178.645 176.300 -0.022 0.000 0.989 89 D CA 0.472 54.454 54.000 -0.030 0.000 0.827 89 D CB -0.376 40.402 40.800 -0.037 0.000 0.966 89 D HN 0.226 nan 8.370 nan 0.000 0.456 90 L N 0.556 121.770 121.223 -0.015 0.000 2.141 90 L HA -0.098 4.243 4.340 0.002 0.000 0.209 90 L C 2.484 179.346 176.870 -0.014 0.000 1.094 90 L CA 0.890 55.722 54.840 -0.013 0.000 0.763 90 L CB -0.401 41.651 42.059 -0.012 0.000 0.908 90 L HN -0.018 nan 8.230 nan 0.000 0.437 91 A N -0.340 122.473 122.820 -0.012 0.000 1.902 91 A HA -0.227 4.094 4.320 0.002 0.000 0.217 91 A C 2.217 179.796 177.584 -0.009 0.000 1.181 91 A CA 1.365 53.396 52.037 -0.011 0.000 0.623 91 A CB -0.370 18.625 19.000 -0.009 0.000 0.818 91 A HN 0.463 nan 8.150 nan 0.000 0.443 92 Q N -0.438 119.357 119.800 -0.008 0.000 2.119 92 Q HA -0.043 4.298 4.340 0.002 0.000 0.201 92 Q C 2.047 178.043 176.000 -0.007 0.000 0.972 92 Q CA 1.232 57.032 55.803 -0.005 0.000 0.847 92 Q CB -0.299 28.438 28.738 -0.003 0.000 0.903 92 Q HN 0.673 nan 8.270 nan 0.000 0.433 93 L N 0.137 121.353 121.223 -0.012 0.000 2.093 93 L HA -0.159 4.182 4.340 0.002 0.000 0.208 93 L C 2.482 179.347 176.870 -0.009 0.000 1.085 93 L CA 1.049 55.883 54.840 -0.010 0.000 0.755 93 L CB -0.375 41.680 42.059 -0.008 0.000 0.904 93 L HN 0.180 nan 8.230 nan 0.000 0.435 94 R N 0.085 120.578 120.500 -0.012 0.000 2.096 94 R HA -0.108 4.233 4.340 0.002 0.000 0.235 94 R C 2.387 178.680 176.300 -0.012 0.000 1.127 94 R CA 1.322 57.413 56.100 -0.014 0.000 0.968 94 R CB -0.397 29.892 30.300 -0.019 0.000 0.861 94 R HN 0.330 nan 8.270 nan 0.000 0.440 95 A N 1.081 123.895 122.820 -0.009 0.000 2.015 95 A HA -0.107 4.214 4.320 0.002 0.000 0.219 95 A C 1.578 179.158 177.584 -0.006 0.000 1.163 95 A CA 1.093 53.126 52.037 -0.007 0.000 0.646 95 A CB -0.020 18.978 19.000 -0.004 0.000 0.806 95 A HN 0.130 nan 8.150 nan 0.000 0.448 96 E N -1.061 119.135 120.200 -0.006 0.000 2.489 96 E HA 0.158 4.509 4.350 0.002 0.000 0.193 96 E C 1.179 177.773 176.600 -0.009 0.000 1.057 96 E CA 0.626 57.021 56.400 -0.008 0.000 0.866 96 E CB -0.190 29.504 29.700 -0.010 0.000 0.916 96 E HN 0.759 nan 8.360 nan 0.000 0.500 97 G N 1.201 109.997 108.800 -0.007 0.000 2.147 97 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 97 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 97 G C 0.428 175.331 174.900 0.005 0.000 1.005 97 G CA 0.368 45.466 45.100 -0.003 0.000 0.713 97 G HN 0.179 nan 8.290 nan 0.000 0.515 98 V N 0.181 120.097 119.914 0.004 0.000 2.637 98 V HA 0.218 4.339 4.120 0.002 0.000 0.296 98 V C 1.427 177.544 176.094 0.038 0.000 1.046 98 V CA 0.958 63.269 62.300 0.018 0.000 1.066 98 V CB 1.419 33.249 31.823 0.011 0.000 0.968 98 V HN 0.520 nan 8.190 nan 0.000 0.483 99 E N 3.703 123.953 120.200 0.084 0.000 2.415 99 E HA 0.287 4.638 4.350 0.002 0.000 0.197 99 E C -0.178 176.535 176.600 0.189 0.000 1.007 99 E CA 0.420 56.899 56.400 0.132 0.000 0.890 99 E CB 0.525 30.377 29.700 0.253 0.000 0.891 99 E HN 0.595 nan 8.360 nan 0.000 0.496 100 I N 0.836 121.511 120.570 0.176 0.000 2.534 100 I HA 0.396 4.567 4.170 0.002 0.000 0.288 100 I C -1.037 175.170 176.117 0.150 0.000 1.077 100 I CA -0.910 60.511 61.300 0.202 0.000 1.051 100 I CB 2.059 40.227 38.000 0.280 0.000 1.234 100 I HN -0.140 nan 8.210 nan 0.000 0.425 101 A N 6.108 129.003 122.820 0.126 0.000 2.303 101 A HA 0.722 5.043 4.320 0.002 0.000 0.320 101 A C -1.289 176.445 177.584 0.249 0.000 1.192 101 A CA -0.345 51.773 52.037 0.135 0.000 0.821 101 A CB 0.967 20.003 19.000 0.060 0.000 1.188 101 A HN 0.531 nan 8.150 nan 0.000 0.492 102 F N 3.648 123.651 119.950 0.087 0.000 2.388 102 F HA 0.569 5.097 4.527 0.001 0.000 0.358 102 F C 0.392 176.235 175.800 0.072 0.000 1.122 102 F CA -0.833 57.226 58.000 0.099 0.000 1.056 102 F CB 1.703 40.752 39.000 0.081 0.000 1.155 102 F HN 0.456 nan 8.300 nan 0.000 0.461 103 T N 5.629 120.149 114.554 -0.057 0.000 3.401 103 T HA 0.427 4.777 4.350 0.002 0.000 0.341 103 T C -2.983 171.571 174.700 -0.242 0.000 1.674 103 T CA -1.854 60.151 62.100 -0.158 0.000 1.600 103 T CB 0.444 69.310 68.868 -0.002 0.000 0.974 103 T HN 0.371 nan 8.240 nan 0.000 0.672 104 P HA 0.227 nan 4.420 nan 0.000 0.274 104 P C 0.399 177.562 177.300 -0.229 0.000 1.237 104 P CA 0.021 62.831 63.100 -0.485 0.000 0.793 104 P CB 0.867 32.020 31.700 -0.910 0.000 0.977 105 T N -2.199 112.289 114.554 -0.110 0.000 2.874 105 T HA 0.185 4.536 4.350 0.002 0.000 0.281 105 T C 1.417 176.168 174.700 0.086 0.000 0.994 105 T CA -0.257 61.868 62.100 0.042 0.000 1.015 105 T CB -0.232 68.663 68.868 0.046 0.000 1.028 105 T HN 0.289 nan 8.240 nan 0.000 0.523 106 T N 1.329 116.055 114.554 0.286 0.000 2.746 106 T HA -0.057 4.294 4.350 0.002 0.000 0.267 106 T C 2.347 177.193 174.700 0.243 0.000 1.039 106 T CA 1.496 63.837 62.100 0.402 0.000 1.142 106 T CB -0.817 68.242 68.868 0.318 0.000 0.866 106 T HN 0.806 nan 8.240 nan 0.000 0.444 107 A N 1.206 124.109 122.820 0.139 0.000 1.933 107 A HA 0.188 4.509 4.320 0.002 0.000 0.218 107 A C 2.573 180.184 177.584 0.044 0.000 1.175 107 A CA 1.720 53.815 52.037 0.097 0.000 0.628 107 A CB -0.891 18.150 19.000 0.068 0.000 0.814 107 A HN 0.508 nan 8.150 nan 0.000 0.444 108 A N -1.309 121.509 122.820 -0.003 0.000 2.014 108 A HA 0.023 4.344 4.320 0.002 0.000 0.218 108 A C 2.088 179.596 177.584 -0.127 0.000 1.163 108 A CA 1.617 53.625 52.037 -0.047 0.000 0.652 108 A CB -0.328 18.645 19.000 -0.044 0.000 0.808 108 A HN 0.420 nan 8.150 nan 0.000 0.449 109 M N -2.163 117.301 119.600 -0.225 0.000 2.394 109 M HA 0.126 4.607 4.480 0.002 0.000 0.266 109 M C -0.042 175.907 176.300 -0.586 0.000 1.098 109 M CA 1.056 56.072 55.300 -0.473 0.000 1.149 109 M CB -0.644 31.497 32.600 -0.766 0.000 1.369 109 M HN 0.469 nan 8.290 nan 0.000 0.450 110 Y N 0.412 120.736 120.300 0.039 0.000 2.480 110 Y HA 0.250 4.801 4.550 0.002 0.000 0.356 110 Y C -1.436 174.489 175.900 0.042 0.000 0.922 110 Y CA -1.553 56.582 58.100 0.058 0.000 1.146 110 Y CB 0.054 38.570 38.460 0.094 0.000 1.185 110 Y HN 0.121 nan 8.280 nan 0.000 0.624 111 P HA -0.126 nan 4.420 nan 0.000 0.220 111 P C 0.176 177.523 177.300 0.080 0.000 1.148 111 P CA 1.500 64.644 63.100 0.072 0.000 0.803 111 P CB 0.583 32.301 31.700 0.030 0.000 0.782 112 D N -0.486 119.971 120.400 0.095 0.000 2.501 112 D HA 0.236 4.877 4.640 0.002 0.000 0.226 112 D C 1.275 177.637 176.300 0.104 0.000 1.198 112 D CA 0.323 54.372 54.000 0.082 0.000 0.830 112 D CB 0.826 41.663 40.800 0.061 0.000 1.014 112 D HN 0.107 nan 8.370 nan 0.000 0.496 113 G N 1.470 110.355 108.800 0.142 0.000 2.564 113 G HA2 -0.298 3.663 3.960 0.002 0.000 0.273 113 G HA3 -0.298 3.663 3.960 0.002 0.000 0.273 113 G C -0.136 174.855 174.900 0.152 0.000 1.242 113 G CA -0.552 44.620 45.100 0.120 0.000 0.951 113 G HN 0.299 nan 8.290 nan 0.000 0.564 114 L N 1.520 122.787 121.223 0.073 0.000 2.270 114 L HA 0.512 4.853 4.340 0.002 0.000 0.286 114 L C 1.386 178.301 176.870 0.076 0.000 1.059 114 L CA -0.289 54.599 54.840 0.080 0.000 0.839 114 L CB 1.082 43.151 42.059 0.016 0.000 1.221 114 L HN 0.747 nan 8.230 nan 0.000 0.431 115 R N 1.271 121.828 120.500 0.095 0.000 1.787 115 R HA 0.294 4.635 4.340 0.002 0.000 0.132 115 R C 0.068 176.406 176.300 0.062 0.000 2.093 115 R CA -0.189 55.950 56.100 0.066 0.000 1.747 115 R CB 0.403 30.739 30.300 0.060 0.000 1.388 115 R HN 0.417 nan 8.270 nan 0.000 0.484 116 T N 1.784 116.373 114.554 0.059 0.000 2.851 116 T HA 0.263 4.614 4.350 0.002 0.000 0.298 116 T C -0.163 174.583 174.700 0.077 0.000 0.977 116 T CA -0.050 62.080 62.100 0.050 0.000 1.126 116 T CB 1.187 70.071 68.868 0.027 0.000 0.916 116 T HN 0.588 nan 8.240 nan 0.000 0.529 117 T N -0.948 113.654 114.554 0.079 0.000 2.838 117 T HA 0.649 5.000 4.350 0.002 0.000 0.292 117 T C -0.589 174.181 174.700 0.117 0.000 1.113 117 T CA -0.860 61.303 62.100 0.106 0.000 1.008 117 T CB 0.986 69.915 68.868 0.101 0.000 1.259 117 T HN 0.262 nan 8.240 nan 0.000 0.520 118 V N 1.977 121.976 119.914 0.142 0.000 2.439 118 V HA 0.543 4.664 4.120 0.002 0.000 0.282 118 V C -0.130 176.038 176.094 0.122 0.000 1.039 118 V CA -0.453 61.957 62.300 0.184 0.000 0.913 118 V CB 1.196 33.143 31.823 0.208 0.000 0.983 118 V HN 0.978 nan 8.190 nan 0.000 0.460 119 Q N 7.089 126.962 119.800 0.123 0.000 2.400 119 Q HA 0.482 4.823 4.340 0.002 0.000 0.255 119 Q C -2.543 173.475 176.000 0.029 0.000 1.008 119 Q CA -1.429 54.417 55.803 0.071 0.000 0.841 119 Q CB 1.360 30.141 28.738 0.071 0.000 1.220 119 Q HN 0.529 nan 8.270 nan 0.000 0.474 120 P HA 0.291 nan 4.420 nan 0.000 0.273 120 P C -0.035 177.234 177.300 -0.052 0.000 1.250 120 P CA -0.377 62.691 63.100 -0.053 0.000 0.793 120 P CB 0.598 32.276 31.700 -0.036 0.000 1.011 121 G N 0.437 109.182 108.800 -0.092 0.000 2.611 121 G HA2 0.182 4.143 3.960 0.002 0.000 0.273 121 G HA3 0.182 4.143 3.960 0.002 0.000 0.273 121 G C -1.594 173.269 174.900 -0.061 0.000 1.305 121 G CA -0.817 44.238 45.100 -0.075 0.000 1.010 121 G HN 0.308 nan 8.290 nan 0.000 0.509 122 P HA -0.120 nan 4.420 nan 0.000 0.218 122 P C 1.992 179.260 177.300 -0.053 0.000 1.146 122 P CA 0.309 63.385 63.100 -0.040 0.000 0.813 122 P CB 0.084 31.762 31.700 -0.037 0.000 0.778 123 L N -0.236 120.933 121.223 -0.090 0.000 2.187 123 L HA -0.087 4.254 4.340 0.002 0.000 0.213 123 L C 2.073 178.868 176.870 -0.126 0.000 1.100 123 L CA 1.742 56.508 54.840 -0.123 0.000 0.765 123 L CB -1.424 40.527 42.059 -0.179 0.000 0.904 123 L HN -0.100 nan 8.230 nan 0.000 0.437 124 A N -0.799 121.965 122.820 -0.093 0.000 2.125 124 A HA 0.062 4.383 4.320 0.002 0.000 0.219 124 A C 2.256 179.935 177.584 0.158 0.000 1.156 124 A CA 1.259 53.322 52.037 0.042 0.000 0.671 124 A CB -0.799 18.258 19.000 0.095 0.000 0.794 124 A HN 0.537 nan 8.150 nan 0.000 0.459 125 A N -0.687 122.171 122.820 0.065 0.000 2.238 125 A HA 0.253 4.574 4.320 0.002 0.000 0.210 125 A C 0.722 178.334 177.584 0.047 0.000 1.179 125 A CA -0.000 52.075 52.037 0.063 0.000 0.827 125 A CB 0.041 19.059 19.000 0.030 0.000 0.856 125 A HN 0.592 nan 8.150 nan 0.000 0.488 126 E N -1.136 119.079 120.200 0.026 0.000 2.259 126 E HA 0.613 4.964 4.350 0.002 0.000 0.257 126 E C 0.166 176.751 176.600 -0.024 0.000 0.998 126 E CA -0.821 55.566 56.400 -0.021 0.000 0.866 126 E CB 1.075 30.736 29.700 -0.065 0.000 1.220 126 E HN 0.145 nan 8.360 nan 0.000 0.415 127 L N -0.258 120.869 121.223 -0.161 0.000 5.154 127 L HA -0.414 3.927 4.340 0.002 0.000 0.053 127 L C 1.752 178.647 176.870 0.041 0.000 3.137 127 L CA 1.442 56.074 54.840 -0.347 0.000 1.466 127 L CB -1.130 40.730 42.059 -0.332 0.000 2.980 127 L HN 0.612 nan 8.230 nan 0.000 0.938 128 E N 0.531 120.873 120.200 0.237 0.000 2.209 128 E HA -0.118 4.233 4.350 0.002 0.000 0.196 128 E C 1.856 178.567 176.600 0.185 0.000 0.993 128 E CA 1.391 57.956 56.400 0.275 0.000 0.819 128 E CB -0.415 29.477 29.700 0.320 0.000 0.745 128 E HN 0.732 nan 8.360 nan 0.000 0.477 129 G N 0.359 109.325 108.800 0.276 0.000 2.679 129 G HA2 -0.077 3.883 3.960 0.002 0.000 0.212 129 G HA3 -0.077 3.883 3.960 0.002 0.000 0.212 129 G C 1.481 176.444 174.900 0.105 0.000 1.137 129 G CA 0.651 45.877 45.100 0.210 0.000 0.787 129 G HN 0.366 nan 8.290 nan 0.000 0.534 130 G N 1.972 110.824 108.800 0.088 0.000 2.464 130 G HA2 -0.091 3.870 3.960 0.002 0.000 0.214 130 G HA3 -0.091 3.870 3.960 0.002 0.000 0.214 130 G C 0.484 175.415 174.900 0.051 0.000 1.218 130 G CA 1.158 46.295 45.100 0.062 0.000 0.794 130 G HN 0.436 nan 8.290 nan 0.000 0.542 131 P HA 0.079 nan 4.420 nan 0.000 0.229 131 P C 0.202 177.499 177.300 -0.005 0.000 1.160 131 P CA 0.623 63.736 63.100 0.022 0.000 0.777 131 P CB 0.456 32.169 31.700 0.021 0.000 0.814 132 R N -0.009 120.482 120.500 -0.015 0.000 2.547 132 R HA 0.272 4.613 4.340 0.002 0.000 0.280 132 R C -2.204 174.105 176.300 0.015 0.000 1.630 132 R CA -1.886 54.193 56.100 -0.036 0.000 1.470 132 R CB 0.733 30.943 30.300 -0.149 0.000 1.178 132 R HN 0.065 nan 8.270 nan 0.000 0.591 133 P HA -0.119 nan 4.420 nan 0.000 0.219 133 P C 1.063 178.395 177.300 0.054 0.000 1.146 133 P CA 1.443 64.574 63.100 0.050 0.000 0.808 133 P CB 0.365 32.086 31.700 0.035 0.000 0.779 134 T N -6.611 107.963 114.554 0.033 0.000 3.044 134 T HA 0.120 4.471 4.350 0.002 0.000 0.260 134 T C 1.515 176.205 174.700 -0.016 0.000 1.019 134 T CA -0.140 61.972 62.100 0.020 0.000 0.921 134 T CB -0.896 67.978 68.868 0.011 0.000 1.053 134 T HN 0.041 nan 8.240 nan 0.000 0.533 135 H N 1.460 120.436 119.070 -0.155 0.000 2.290 135 H HA -0.012 4.545 4.556 0.001 0.000 0.298 135 H C 1.293 176.432 175.328 -0.316 0.000 1.087 135 H CA 1.843 57.696 56.048 -0.326 0.000 1.291 135 H CB -0.708 28.718 29.762 -0.560 0.000 1.369 135 H HN 0.474 nan 8.280 nan 0.000 0.492 136 F N -0.095 119.721 119.950 -0.222 0.000 2.325 136 F HA 0.018 4.547 4.527 0.002 0.000 0.299 136 F C 2.727 178.419 175.800 -0.179 0.000 1.090 136 F CA 0.498 58.335 58.000 -0.272 0.000 1.392 136 F CB -0.274 38.654 39.000 -0.120 0.000 1.053 136 F HN 0.351 nan 8.300 nan 0.000 0.521 137 A N 0.407 123.253 122.820 0.042 0.000 1.933 137 A HA -0.064 4.257 4.320 0.002 0.000 0.218 137 A C 2.517 180.110 177.584 0.014 0.000 1.175 137 A CA 1.704 53.764 52.037 0.038 0.000 0.628 137 A CB -1.478 17.547 19.000 0.041 0.000 0.814 137 A HN 0.390 nan 8.150 nan 0.000 0.444 138 G N -0.568 108.198 108.800 -0.057 0.000 2.402 138 G HA2 -0.083 3.878 3.960 0.002 0.000 0.216 138 G HA3 -0.083 3.878 3.960 0.002 0.000 0.216 138 G C 1.506 176.388 174.900 -0.029 0.000 1.162 138 G CA 1.207 46.282 45.100 -0.042 0.000 0.777 138 G HN 0.301 nan 8.290 nan 0.000 0.539 139 V N 1.014 120.837 119.914 -0.152 0.000 2.295 139 V HA -0.105 4.016 4.120 0.002 0.000 0.246 139 V C 2.898 179.009 176.094 0.027 0.000 1.049 139 V CA 1.386 63.638 62.300 -0.080 0.000 1.024 139 V CB -0.448 31.302 31.823 -0.121 0.000 0.648 139 V HN 0.321 nan 8.190 nan 0.000 0.447 140 L N -0.416 120.823 121.223 0.027 0.000 2.141 140 L HA -0.151 4.190 4.340 0.002 0.000 0.209 140 L C 2.604 179.531 176.870 0.095 0.000 1.094 140 L CA 1.769 56.631 54.840 0.037 0.000 0.763 140 L CB -1.004 41.056 42.059 0.002 0.000 0.908 140 L HN 0.386 nan 8.230 nan 0.000 0.437 141 T N -0.637 113.988 114.554 0.118 0.000 2.708 141 T HA -0.184 4.167 4.350 0.002 0.000 0.266 141 T C 1.910 176.711 174.700 0.169 0.000 1.037 141 T CA 1.375 63.570 62.100 0.159 0.000 1.146 141 T CB -0.220 68.760 68.868 0.187 0.000 0.865 141 T HN 0.109 nan 8.240 nan 0.000 0.435 142 V N 1.173 121.208 119.914 0.202 0.000 2.427 142 V HA -0.103 4.017 4.120 0.002 0.000 0.248 142 V C 2.451 178.656 176.094 0.184 0.000 1.051 142 V CA 1.306 63.736 62.300 0.217 0.000 1.048 142 V CB -0.341 31.680 31.823 0.329 0.000 0.666 142 V HN 0.324 nan 8.190 nan 0.000 0.456 143 V N -0.123 119.900 119.914 0.181 0.000 2.358 143 V HA -0.193 3.928 4.120 0.002 0.000 0.246 143 V C 2.396 178.590 176.094 0.167 0.000 1.047 143 V CA 2.042 64.465 62.300 0.205 0.000 1.035 143 V CB -0.548 31.393 31.823 0.197 0.000 0.658 143 V HN 0.590 nan 8.190 nan 0.000 0.452 144 L N 0.317 121.627 121.223 0.143 0.000 2.046 144 L HA -0.180 4.160 4.340 0.002 0.000 0.208 144 L C 2.368 179.300 176.870 0.103 0.000 1.077 144 L CA 2.021 56.945 54.840 0.139 0.000 0.747 144 L CB -0.686 41.478 42.059 0.174 0.000 0.896 144 L HN 0.210 nan 8.230 nan 0.000 0.432 145 K N -0.698 119.754 120.400 0.087 0.000 2.057 145 K HA -0.134 4.187 4.320 0.002 0.000 0.207 145 K C 2.083 178.721 176.600 0.063 0.000 1.049 145 K CA 1.756 58.069 56.287 0.044 0.000 0.931 145 K CB -0.359 32.135 32.500 -0.009 0.000 0.714 145 K HN 0.329 nan 8.250 nan 0.000 0.440 146 L N 0.845 122.135 121.223 0.110 0.000 2.083 146 L HA -0.191 4.150 4.340 0.002 0.000 0.209 146 L C 2.270 179.203 176.870 0.105 0.000 1.083 146 L CA 1.049 55.980 54.840 0.152 0.000 0.752 146 L CB -0.400 41.780 42.059 0.203 0.000 0.899 146 L HN 0.182 nan 8.230 nan 0.000 0.433 147 L N -0.871 120.415 121.223 0.105 0.000 2.141 147 L HA -0.186 4.155 4.340 0.002 0.000 0.209 147 L C 2.740 179.632 176.870 0.037 0.000 1.094 147 L CA 0.827 55.715 54.840 0.079 0.000 0.763 147 L CB -0.411 41.707 42.059 0.098 0.000 0.908 147 L HN 0.350 nan 8.230 nan 0.000 0.437 148 Q N -0.317 119.500 119.800 0.029 0.000 2.187 148 Q HA -0.037 4.304 4.340 0.002 0.000 0.199 148 Q C 2.277 178.257 176.000 -0.034 0.000 0.957 148 Q CA 1.224 57.025 55.803 -0.002 0.000 0.857 148 Q CB 0.049 28.784 28.738 -0.005 0.000 0.929 148 Q HN 0.558 nan 8.270 nan 0.000 0.453 149 I N -0.222 120.324 120.570 -0.039 0.000 2.193 149 I HA -0.192 3.979 4.170 0.002 0.000 0.240 149 I C 2.092 178.117 176.117 -0.153 0.000 1.084 149 I CA 0.842 62.079 61.300 -0.104 0.000 1.365 149 I CB -0.052 37.883 38.000 -0.108 0.000 1.064 149 I HN -0.067 nan 8.210 nan 0.000 0.410 150 V N -0.549 119.295 119.914 -0.116 0.000 2.878 150 V HA 0.012 4.133 4.120 0.002 0.000 0.250 150 V C 0.949 176.998 176.094 -0.074 0.000 1.075 150 V CA 0.382 62.609 62.300 -0.120 0.000 1.096 150 V CB -0.668 31.115 31.823 -0.066 0.000 0.724 150 V HN 0.421 nan 8.190 nan 0.000 0.467 151 R N -0.302 120.175 120.500 -0.040 0.000 3.264 151 R HA -0.140 4.201 4.340 0.002 0.000 0.251 151 R C -2.249 174.042 176.300 -0.015 0.000 0.971 151 R CA 0.303 56.387 56.100 -0.026 0.000 0.658 151 R CB -1.716 28.558 30.300 -0.044 0.000 1.095 151 R HN 0.472 nan 8.270 nan 0.000 0.443 152 P HA 0.039 nan 4.420 nan 0.000 0.274 152 P C -0.107 177.208 177.300 0.026 0.000 1.246 152 P CA -0.220 62.895 63.100 0.025 0.000 0.795 152 P CB 0.688 32.422 31.700 0.057 0.000 1.006 153 D N 0.414 120.835 120.400 0.034 0.000 2.213 153 D HA 0.023 4.664 4.640 0.002 0.000 0.205 153 D C 0.638 176.950 176.300 0.020 0.000 0.961 153 D CA 1.174 55.190 54.000 0.026 0.000 0.853 153 D CB 0.498 41.317 40.800 0.031 0.000 0.967 153 D HN 0.397 nan 8.370 nan 0.000 0.496 154 R N -0.122 120.405 120.500 0.044 0.000 2.698 154 R HA 0.591 4.932 4.340 0.002 0.000 0.275 154 R C -1.329 174.960 176.300 -0.019 0.000 1.001 154 R CA -0.673 55.399 56.100 -0.047 0.000 0.896 154 R CB 3.209 33.449 30.300 -0.100 0.000 1.218 154 R HN -0.178 nan 8.270 nan 0.000 0.462 155 V N 3.187 122.992 119.914 -0.182 0.000 2.656 155 V HA 0.605 4.725 4.120 0.002 0.000 0.307 155 V C -1.620 174.275 176.094 -0.332 0.000 1.051 155 V CA -0.667 61.588 62.300 -0.075 0.000 0.893 155 V CB 1.572 33.428 31.823 0.055 0.000 0.999 155 V HN 0.562 nan 8.190 nan 0.000 0.426 156 F N 6.638 126.453 119.950 -0.225 0.000 2.436 156 F HA 0.731 5.259 4.527 0.001 0.000 0.340 156 F C -0.310 175.216 175.800 -0.458 0.000 1.113 156 F CA -0.699 57.188 58.000 -0.189 0.000 1.022 156 F CB 1.559 40.497 39.000 -0.104 0.000 1.128 156 F HN 0.329 nan 8.300 nan 0.000 0.466 157 F N 0.301 120.342 119.950 0.153 0.000 2.588 157 F HA 0.674 5.201 4.527 0.001 0.000 0.314 157 F C 0.517 176.387 175.800 0.117 0.000 1.069 157 F CA -1.200 56.874 58.000 0.124 0.000 0.931 157 F CB 2.065 41.102 39.000 0.063 0.000 1.260 157 F HN 0.552 nan 8.300 nan 0.000 0.465 158 G N 0.737 109.729 108.800 0.320 0.000 2.395 158 G HA2 0.278 4.239 3.960 0.002 0.000 0.283 158 G HA3 0.278 4.239 3.960 0.002 0.000 0.283 158 G C 0.237 175.262 174.900 0.210 0.000 1.178 158 G CA -0.346 44.886 45.100 0.219 0.000 0.837 158 G HN 0.837 nan 8.290 nan 0.000 0.518 159 E N 0.560 120.874 120.200 0.190 0.000 2.338 159 E HA -0.126 4.225 4.350 0.002 0.000 0.197 159 E C 2.069 178.812 176.600 0.238 0.000 1.007 159 E CA 0.530 57.070 56.400 0.233 0.000 0.849 159 E CB 0.226 30.059 29.700 0.223 0.000 0.774 159 E HN 0.503 nan 8.360 nan 0.000 0.506 160 K N 1.662 122.168 120.400 0.177 0.000 2.044 160 K HA -0.149 4.172 4.320 0.002 0.000 0.210 160 K C 0.397 177.109 176.600 0.187 0.000 1.049 160 K CA 1.363 57.741 56.287 0.152 0.000 0.927 160 K CB 0.066 32.638 32.500 0.120 0.000 0.713 160 K HN -0.072 nan 8.250 nan 0.000 0.443 161 D N 0.438 120.959 120.400 0.203 0.000 2.639 161 D HA -0.008 4.633 4.640 0.002 0.000 0.233 161 D C 0.112 176.530 176.300 0.197 0.000 1.161 161 D CA -0.138 53.991 54.000 0.216 0.000 1.003 161 D CB 0.078 41.012 40.800 0.223 0.000 1.034 161 D HN 0.201 nan 8.370 nan 0.000 0.514 162 Y N 1.899 122.252 120.300 0.089 0.000 2.128 162 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 162 Y C 2.508 178.405 175.900 -0.005 0.000 1.154 162 Y CA 1.935 60.061 58.100 0.044 0.000 1.149 162 Y CB 0.213 38.698 38.460 0.042 0.000 0.976 162 Y HN 0.231 nan 8.280 nan 0.000 0.505 163 Q N -0.066 119.789 119.800 0.092 0.000 2.096 163 Q HA -0.319 4.022 4.340 0.002 0.000 0.204 163 Q C 2.407 178.217 176.000 -0.316 0.000 0.982 163 Q CA 2.031 57.763 55.803 -0.117 0.000 0.850 163 Q CB -0.276 28.443 28.738 -0.031 0.000 0.901 163 Q HN 0.717 nan 8.270 nan 0.000 0.422 164 Q N -0.029 119.711 119.800 -0.099 0.000 2.084 164 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 164 Q C 2.146 177.970 176.000 -0.292 0.000 0.978 164 Q CA 1.484 57.233 55.803 -0.090 0.000 0.844 164 Q CB -0.209 28.640 28.738 0.184 0.000 0.898 164 Q HN 0.459 nan 8.270 nan 0.000 0.426 165 L N 0.328 121.385 121.223 -0.278 0.000 2.042 165 L HA -0.144 4.197 4.340 0.002 0.000 0.210 165 L C 2.180 178.815 176.870 -0.392 0.000 1.076 165 L CA 1.530 56.164 54.840 -0.342 0.000 0.749 165 L CB -0.644 41.265 42.059 -0.250 0.000 0.893 165 L HN 0.148 nan 8.230 nan 0.000 0.432 166 V N -0.367 119.266 119.914 -0.469 0.000 2.343 166 V HA -0.298 3.823 4.120 0.002 0.000 0.247 166 V C 2.586 178.476 176.094 -0.339 0.000 1.051 166 V CA 2.033 64.088 62.300 -0.408 0.000 1.036 166 V CB -0.556 31.018 31.823 -0.414 0.000 0.654 166 V HN 0.452 nan 8.190 nan 0.000 0.451 167 L N -0.826 120.166 121.223 -0.386 0.000 2.093 167 L HA -0.145 4.196 4.340 0.002 0.000 0.208 167 L C 2.289 178.972 176.870 -0.311 0.000 1.085 167 L CA 1.491 56.113 54.840 -0.364 0.000 0.755 167 L CB -0.406 41.367 42.059 -0.476 0.000 0.904 167 L HN 0.268 nan 8.230 nan 0.000 0.435 168 I N -0.709 119.654 120.570 -0.344 0.000 2.315 168 I HA -0.258 3.912 4.170 0.002 0.000 0.248 168 I C 2.645 178.621 176.117 -0.235 0.000 1.117 168 I CA 1.102 62.206 61.300 -0.326 0.000 1.404 168 I CB -0.253 37.417 38.000 -0.551 0.000 1.071 168 I HN 0.189 nan 8.210 nan 0.000 0.419 169 R N 0.335 120.698 120.500 -0.229 0.000 2.092 169 R HA -0.156 4.185 4.340 0.002 0.000 0.231 169 R C 2.258 178.457 176.300 -0.168 0.000 1.119 169 R CA 1.146 57.146 56.100 -0.167 0.000 0.970 169 R CB -0.268 29.936 30.300 -0.160 0.000 0.864 169 R HN 0.509 nan 8.270 nan 0.000 0.440 170 Q N 0.498 120.176 119.800 -0.204 0.000 2.079 170 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 170 Q C 2.220 178.065 176.000 -0.259 0.000 0.974 170 Q CA 1.141 56.819 55.803 -0.209 0.000 0.840 170 Q CB -0.182 28.423 28.738 -0.221 0.000 0.898 170 Q HN 0.190 nan 8.270 nan 0.000 0.430 171 L N 0.341 121.390 121.223 -0.290 0.000 2.012 171 L HA -0.188 4.153 4.340 0.002 0.000 0.210 171 L C 2.146 178.863 176.870 -0.255 0.000 1.073 171 L CA 1.546 56.158 54.840 -0.379 0.000 0.748 171 L CB -0.518 41.392 42.059 -0.248 0.000 0.891 171 L HN -0.023 nan 8.230 nan 0.000 0.431 172 V N 0.107 119.941 119.914 -0.132 0.000 2.295 172 V HA -0.290 3.831 4.120 0.002 0.000 0.246 172 V C 2.792 178.862 176.094 -0.040 0.000 1.049 172 V CA 1.736 64.008 62.300 -0.047 0.000 1.024 172 V CB -1.283 30.519 31.823 -0.035 0.000 0.648 172 V HN 0.650 nan 8.190 nan 0.000 0.447 173 A N -0.145 122.628 122.820 -0.078 0.000 1.873 173 A HA -0.216 4.105 4.320 0.002 0.000 0.215 173 A C 1.968 179.528 177.584 -0.040 0.000 1.186 173 A CA 1.901 53.906 52.037 -0.054 0.000 0.616 173 A CB -0.612 18.346 19.000 -0.071 0.000 0.823 173 A HN 0.533 nan 8.150 nan 0.000 0.442 174 D N -0.794 119.540 120.400 -0.111 0.000 2.178 174 D HA -0.061 4.579 4.640 0.002 0.000 0.202 174 D C 1.098 177.474 176.300 0.128 0.000 0.974 174 D CA 0.974 54.918 54.000 -0.094 0.000 0.841 174 D CB -0.306 40.319 40.800 -0.291 0.000 0.953 174 D HN 0.636 nan 8.370 nan 0.000 0.478 175 F N -0.291 119.648 119.950 -0.019 0.000 2.641 175 F HA 0.126 4.654 4.527 0.002 0.000 0.302 175 F C 0.026 175.818 175.800 -0.013 0.000 1.098 175 F CA -0.684 57.308 58.000 -0.014 0.000 1.318 175 F CB -0.196 38.798 39.000 -0.010 0.000 1.035 175 F HN -0.198 nan 8.300 nan 0.000 0.551 176 N N 1.134 119.927 118.700 0.154 0.000 2.735 176 N HA -0.205 4.536 4.740 0.002 0.000 0.248 176 N C -0.672 174.880 175.510 0.069 0.000 1.083 176 N CA 0.212 53.310 53.050 0.080 0.000 0.703 176 N CB -1.691 36.833 38.487 0.061 0.000 1.005 176 N HN 0.267 nan 8.380 nan 0.000 0.550 177 L N -0.043 121.230 121.223 0.083 0.000 2.455 177 L HA 0.125 4.466 4.340 0.002 0.000 0.272 177 L C 0.867 177.757 176.870 0.034 0.000 1.174 177 L CA 0.026 54.906 54.840 0.066 0.000 0.869 177 L CB 0.348 42.456 42.059 0.081 0.000 1.130 177 L HN 0.114 nan 8.230 nan 0.000 0.474 178 D N 3.631 124.046 120.400 0.025 0.000 2.619 178 D HA 0.326 4.967 4.640 0.002 0.000 0.224 178 D C -0.902 175.404 176.300 0.011 0.000 1.133 178 D CA 0.135 54.143 54.000 0.013 0.000 1.017 178 D CB 0.424 41.228 40.800 0.007 0.000 1.077 178 D HN 0.189 nan 8.370 nan 0.000 0.503 179 V N 1.207 121.127 119.914 0.010 0.000 3.048 179 V HA 0.745 4.866 4.120 0.002 0.000 0.303 179 V C -1.388 174.698 176.094 -0.013 0.000 1.214 179 V CA -0.744 61.559 62.300 0.005 0.000 0.984 179 V CB 1.985 33.821 31.823 0.023 0.000 1.054 179 V HN 0.377 nan 8.190 nan 0.000 0.430 180 A N 5.083 127.881 122.820 -0.036 0.000 2.274 180 A HA 0.760 5.081 4.320 0.002 0.000 0.309 180 A C -0.617 176.903 177.584 -0.107 0.000 1.226 180 A CA -0.412 51.585 52.037 -0.065 0.000 0.853 180 A CB 1.124 20.079 19.000 -0.075 0.000 1.146 180 A HN 1.136 nan 8.150 nan 0.000 0.518 181 V N 3.839 123.703 119.914 -0.084 0.000 2.406 181 V HA 0.292 4.413 4.120 0.002 0.000 0.272 181 V C -0.104 175.909 176.094 -0.135 0.000 1.043 181 V CA -0.311 61.946 62.300 -0.072 0.000 0.915 181 V CB 1.153 32.966 31.823 -0.016 0.000 0.988 181 V HN 0.584 nan 8.190 nan 0.000 0.466 182 V N 4.496 124.252 119.914 -0.264 0.000 2.357 182 V HA 0.619 4.740 4.120 0.002 0.000 0.284 182 V C 0.774 176.824 176.094 -0.073 0.000 1.018 182 V CA -0.390 61.747 62.300 -0.272 0.000 0.841 182 V CB 1.581 33.000 31.823 -0.674 0.000 0.991 182 V HN 0.930 nan 8.190 nan 0.000 0.437 183 G N 3.847 112.658 108.800 0.018 0.000 2.338 183 G HA2 0.550 4.511 3.960 0.002 0.000 0.298 183 G HA3 0.550 4.511 3.960 0.002 0.000 0.298 183 G C -0.737 174.236 174.900 0.121 0.000 1.140 183 G CA -0.294 44.862 45.100 0.094 0.000 0.860 183 G HN 0.534 nan 8.290 nan 0.000 0.470 184 V N 4.690 124.701 119.914 0.161 0.000 2.435 184 V HA 0.316 4.437 4.120 0.002 0.000 0.290 184 V C -1.941 174.232 176.094 0.131 0.000 1.030 184 V CA -1.688 60.705 62.300 0.155 0.000 0.881 184 V CB 2.076 34.008 31.823 0.181 0.000 0.983 184 V HN 0.584 nan 8.190 nan 0.000 0.445 185 P HA 0.068 nan 4.420 nan 0.000 0.267 185 P C 0.038 177.389 177.300 0.086 0.000 1.200 185 P CA 0.117 63.272 63.100 0.091 0.000 0.772 185 P CB 0.158 31.899 31.700 0.069 0.000 0.855 186 T N 2.122 116.724 114.554 0.080 0.000 2.908 186 T HA 0.106 4.457 4.350 0.002 0.000 0.301 186 T C 0.346 175.074 174.700 0.048 0.000 1.019 186 T CA -0.026 62.114 62.100 0.067 0.000 1.152 186 T CB -0.077 68.825 68.868 0.057 0.000 0.966 186 T HN 0.044 nan 8.240 nan 0.000 0.540 187 V N 5.792 125.732 119.914 0.043 0.000 2.509 187 V HA 0.430 4.551 4.120 0.002 0.000 0.284 187 V C 0.533 176.629 176.094 0.003 0.000 1.047 187 V CA -0.460 61.859 62.300 0.030 0.000 0.952 187 V CB 1.101 32.951 31.823 0.047 0.000 0.988 187 V HN 0.745 nan 8.190 nan 0.000 0.469 188 R N 2.563 123.063 120.500 -0.000 0.000 2.807 188 R HA 0.508 4.849 4.340 0.002 0.000 0.276 188 R C -0.684 175.606 176.300 -0.017 0.000 0.979 188 R CA -0.977 55.114 56.100 -0.015 0.000 0.928 188 R CB 1.946 32.243 30.300 -0.006 0.000 1.191 188 R HN 0.600 nan 8.270 nan 0.000 0.471 189 E N 0.699 120.882 120.200 -0.028 0.000 2.416 189 E HA 0.028 4.379 4.350 0.002 0.000 0.254 189 E C 0.945 177.536 176.600 -0.015 0.000 1.241 189 E CA 0.196 56.581 56.400 -0.025 0.000 0.969 189 E CB 0.606 30.286 29.700 -0.033 0.000 0.999 189 E HN 0.762 nan 8.360 nan 0.000 0.481 190 A N 1.521 124.333 122.820 -0.013 0.000 1.978 190 A HA -0.222 4.099 4.320 0.002 0.000 0.220 190 A C 1.363 178.941 177.584 -0.010 0.000 1.170 190 A CA 2.182 54.214 52.037 -0.009 0.000 0.636 190 A CB -0.455 18.540 19.000 -0.008 0.000 0.810 190 A HN 0.601 nan 8.150 nan 0.000 0.448 191 D N -2.713 117.679 120.400 -0.013 0.000 2.340 191 D HA 0.281 4.922 4.640 0.002 0.000 0.220 191 D C 1.177 177.470 176.300 -0.012 0.000 1.039 191 D CA 1.148 55.140 54.000 -0.012 0.000 0.866 191 D CB -0.292 40.500 40.800 -0.014 0.000 0.913 191 D HN 0.787 nan 8.370 nan 0.000 0.523 192 G N 0.044 108.837 108.800 -0.012 0.000 2.238 192 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 192 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 192 G C 0.009 174.900 174.900 -0.014 0.000 0.996 192 G CA -0.082 45.013 45.100 -0.009 0.000 0.632 192 G HN 0.430 nan 8.290 nan 0.000 0.503 193 L N 2.530 123.740 121.223 -0.021 0.000 2.628 193 L HA 0.597 4.938 4.340 0.002 0.000 0.274 193 L C 1.062 177.908 176.870 -0.039 0.000 1.209 193 L CA 0.437 55.260 54.840 -0.030 0.000 0.930 193 L CB 0.152 42.189 42.059 -0.037 0.000 1.183 193 L HN 1.024 nan 8.230 nan 0.000 0.492 194 A N 6.766 129.564 122.820 -0.035 0.000 2.488 194 A HA 0.264 4.585 4.320 0.002 0.000 0.249 194 A C 0.415 177.943 177.584 -0.093 0.000 1.083 194 A CA -0.334 51.678 52.037 -0.042 0.000 0.768 194 A CB -0.162 18.828 19.000 -0.017 0.000 1.017 194 A HN 0.846 nan 8.150 nan 0.000 0.496 195 M N 2.278 121.793 119.600 -0.141 0.000 2.245 195 M HA 0.313 4.794 4.480 0.002 0.000 0.344 195 M C 0.529 176.576 176.300 -0.422 0.000 1.170 195 M CA 0.793 55.899 55.300 -0.324 0.000 1.135 195 M CB 0.729 33.097 32.600 -0.387 0.000 1.574 195 M HN 0.833 nan 8.290 nan 0.000 0.452 196 S N 0.264 115.669 115.700 -0.492 0.000 2.543 196 S HA 0.275 4.746 4.470 0.002 0.000 0.274 196 S C 0.532 175.069 174.600 -0.105 0.000 1.149 196 S CA -0.343 57.731 58.200 -0.209 0.000 0.866 196 S CB 1.206 64.379 63.200 -0.045 0.000 1.111 196 S HN 0.786 nan 8.310 nan 0.000 0.457 197 S N 2.877 118.669 115.700 0.153 0.000 2.474 197 S HA 0.015 4.486 4.470 0.002 0.000 0.235 197 S C 1.367 175.926 174.600 -0.069 0.000 0.997 197 S CA 0.388 58.648 58.200 0.100 0.000 0.949 197 S CB -0.367 62.901 63.200 0.112 0.000 0.766 197 S HN 0.717 nan 8.310 nan 0.000 0.517 198 R N 1.059 121.562 120.500 0.006 0.000 2.275 198 R HA 0.221 4.562 4.340 0.002 0.000 0.199 198 R C 1.142 177.420 176.300 -0.038 0.000 0.989 198 R CA 0.418 56.556 56.100 0.063 0.000 1.016 198 R CB -0.250 30.143 30.300 0.156 0.000 0.918 198 R HN 0.373 nan 8.270 nan 0.000 0.473 199 N N 1.491 120.129 118.700 -0.103 0.000 2.364 199 N HA -0.161 4.580 4.740 0.002 0.000 0.183 199 N C 1.502 176.912 175.510 -0.166 0.000 1.022 199 N CA 0.956 53.943 53.050 -0.105 0.000 0.883 199 N CB -0.137 38.282 38.487 -0.113 0.000 0.965 199 N HN 0.398 nan 8.380 nan 0.000 0.438 200 R N -0.342 119.957 120.500 -0.334 0.000 2.285 200 R HA -0.071 4.270 4.340 0.002 0.000 0.213 200 R C 0.629 176.692 176.300 -0.394 0.000 1.068 200 R CA 0.965 56.819 56.100 -0.410 0.000 1.004 200 R CB -0.606 29.357 30.300 -0.563 0.000 0.873 200 R HN 0.349 nan 8.270 nan 0.000 0.467 201 Y N 1.149 121.433 120.300 -0.027 0.000 2.461 201 Y HA 0.305 4.856 4.550 0.002 0.000 0.277 201 Y C 0.322 176.210 175.900 -0.020 0.000 1.182 201 Y CA -0.731 57.355 58.100 -0.023 0.000 1.276 201 Y CB 0.450 38.896 38.460 -0.024 0.000 1.087 201 Y HN -0.105 nan 8.280 nan 0.000 0.519 202 L N 2.142 123.403 121.223 0.063 0.000 2.264 202 L HA 0.228 4.569 4.340 0.002 0.000 0.289 202 L C -0.129 176.753 176.870 0.019 0.000 1.044 202 L CA -0.948 53.913 54.840 0.036 0.000 0.807 202 L CB 0.569 42.632 42.059 0.005 0.000 1.192 202 L HN 0.207 nan 8.230 nan 0.000 0.425 203 D N 3.387 123.801 120.400 0.023 0.000 2.398 203 D HA 0.175 4.816 4.640 0.002 0.000 0.247 203 D C -1.972 174.329 176.300 0.003 0.000 1.227 203 D CA -1.844 52.164 54.000 0.013 0.000 0.980 203 D CB 0.229 41.038 40.800 0.016 0.000 1.106 203 D HN 0.121 nan 8.370 nan 0.000 0.493 204 P HA -0.193 nan 4.420 nan 0.000 0.216 204 P C 1.207 178.504 177.300 -0.004 0.000 1.154 204 P CA 2.779 65.877 63.100 -0.005 0.000 0.865 204 P CB -0.093 31.605 31.700 -0.004 0.000 0.789 205 A N -0.637 122.182 122.820 -0.002 0.000 1.873 205 A HA -0.253 4.068 4.320 0.002 0.000 0.215 205 A C 2.229 179.811 177.584 -0.003 0.000 1.186 205 A CA 1.637 53.672 52.037 -0.003 0.000 0.616 205 A CB -1.320 17.680 19.000 -0.001 0.000 0.823 205 A HN 0.195 nan 8.150 nan 0.000 0.442 206 Q N -1.186 118.614 119.800 -0.000 0.000 2.124 206 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 206 Q C 2.291 178.289 176.000 -0.004 0.000 0.977 206 Q CA 1.567 57.370 55.803 -0.000 0.000 0.850 206 Q CB -0.160 28.582 28.738 0.007 0.000 0.901 206 Q HN 0.562 nan 8.270 nan 0.000 0.429 207 R N 1.056 121.552 120.500 -0.007 0.000 2.081 207 R HA -0.092 4.249 4.340 0.002 0.000 0.235 207 R C 1.910 178.202 176.300 -0.013 0.000 1.131 207 R CA 1.679 57.771 56.100 -0.013 0.000 0.960 207 R CB -0.705 29.585 30.300 -0.017 0.000 0.856 207 R HN 0.228 nan 8.270 nan 0.000 0.436 208 A N 0.271 123.085 122.820 -0.011 0.000 1.877 208 A HA 0.012 4.333 4.320 0.002 0.000 0.216 208 A C 2.376 179.954 177.584 -0.010 0.000 1.186 208 A CA 1.722 53.753 52.037 -0.010 0.000 0.620 208 A CB -1.075 17.920 19.000 -0.008 0.000 0.822 208 A HN 0.484 nan 8.150 nan 0.000 0.443 209 A N -0.278 122.536 122.820 -0.009 0.000 1.969 209 A HA 0.241 4.562 4.320 0.002 0.000 0.218 209 A C 2.374 179.951 177.584 -0.012 0.000 1.169 209 A CA 1.686 53.718 52.037 -0.009 0.000 0.635 209 A CB -0.832 18.164 19.000 -0.008 0.000 0.810 209 A HN 1.066 nan 8.150 nan 0.000 0.445 210 A N -0.577 122.235 122.820 -0.013 0.000 2.125 210 A HA 0.006 4.327 4.320 0.002 0.000 0.219 210 A C 2.127 179.701 177.584 -0.017 0.000 1.156 210 A CA 1.419 53.447 52.037 -0.016 0.000 0.671 210 A CB -0.888 18.101 19.000 -0.017 0.000 0.794 210 A HN 0.763 nan 8.150 nan 0.000 0.459 211 V N -0.253 119.652 119.914 -0.015 0.000 2.720 211 V HA -0.184 3.937 4.120 0.002 0.000 0.256 211 V C 2.588 178.674 176.094 -0.012 0.000 1.082 211 V CA 1.915 64.207 62.300 -0.014 0.000 1.101 211 V CB -0.727 31.088 31.823 -0.013 0.000 0.693 211 V HN 0.612 nan 8.190 nan 0.000 0.479 212 A N -0.396 122.416 122.820 -0.012 0.000 1.972 212 A HA -0.145 4.176 4.320 0.002 0.000 0.219 212 A C 2.010 179.588 177.584 -0.011 0.000 1.169 212 A CA 1.961 53.992 52.037 -0.010 0.000 0.635 212 A CB -0.475 18.519 19.000 -0.011 0.000 0.810 212 A HN 0.533 nan 8.150 nan 0.000 0.446 213 L N 0.506 121.720 121.223 -0.015 0.000 1.994 213 L HA -0.168 4.173 4.340 0.002 0.000 0.208 213 L C 3.052 179.916 176.870 -0.009 0.000 1.071 213 L CA 2.395 57.225 54.840 -0.017 0.000 0.745 213 L CB -0.740 41.304 42.059 -0.024 0.000 0.892 213 L HN 0.556 nan 8.230 nan 0.000 0.431 214 S N -0.844 114.851 115.700 -0.008 0.000 2.383 214 S HA -0.106 4.365 4.470 0.002 0.000 0.227 214 S C 2.140 176.743 174.600 0.005 0.000 1.026 214 S CA 0.709 58.908 58.200 -0.002 0.000 0.981 214 S CB -0.747 62.451 63.200 -0.004 0.000 0.818 214 S HN 0.308 nan 8.310 nan 0.000 0.472 215 A N 2.195 125.016 122.820 0.001 0.000 1.902 215 A HA 0.298 4.619 4.320 0.002 0.000 0.217 215 A C 2.531 180.121 177.584 0.011 0.000 1.181 215 A CA 1.722 53.762 52.037 0.004 0.000 0.623 215 A CB -1.455 17.544 19.000 -0.002 0.000 0.818 215 A HN 0.830 nan 8.150 nan 0.000 0.443 216 A N -0.160 122.664 122.820 0.007 0.000 1.877 216 A HA -0.033 4.288 4.320 0.002 0.000 0.216 216 A C 2.179 179.774 177.584 0.018 0.000 1.186 216 A CA 1.473 53.517 52.037 0.011 0.000 0.620 216 A CB -0.621 18.382 19.000 0.004 0.000 0.822 216 A HN 0.465 nan 8.150 nan 0.000 0.443 217 L N -0.074 121.158 121.223 0.014 0.000 2.046 217 L HA -0.180 4.160 4.340 0.002 0.000 0.208 217 L C 3.050 179.939 176.870 0.032 0.000 1.077 217 L CA 1.966 56.815 54.840 0.014 0.000 0.747 217 L CB -1.048 41.013 42.059 0.003 0.000 0.896 217 L HN 0.679 nan 8.230 nan 0.000 0.432 218 T N -2.735 111.849 114.554 0.050 0.000 2.857 218 T HA -0.056 4.295 4.350 0.002 0.000 0.266 218 T C 1.963 176.765 174.700 0.169 0.000 1.048 218 T CA 0.816 62.980 62.100 0.108 0.000 1.139 218 T CB -0.310 68.614 68.868 0.093 0.000 0.874 218 T HN 0.290 nan 8.240 nan 0.000 0.455 219 A N 2.113 124.989 122.820 0.093 0.000 1.877 219 A HA 0.280 4.601 4.320 0.002 0.000 0.216 219 A C 2.855 180.501 177.584 0.104 0.000 1.186 219 A CA 2.009 54.100 52.037 0.089 0.000 0.620 219 A CB -1.479 17.546 19.000 0.043 0.000 0.822 219 A HN 0.759 nan 8.150 nan 0.000 0.443 220 A N -0.128 122.731 122.820 0.066 0.000 1.908 220 A HA 0.122 4.443 4.320 0.002 0.000 0.218 220 A C 2.505 180.109 177.584 0.034 0.000 1.181 220 A CA 2.200 54.263 52.037 0.044 0.000 0.627 220 A CB -1.057 17.956 19.000 0.022 0.000 0.818 220 A HN 1.141 nan 8.150 nan 0.000 0.445 221 A N -1.336 121.497 122.820 0.021 0.000 1.978 221 A HA -0.205 4.116 4.320 0.002 0.000 0.220 221 A C 2.038 179.530 177.584 -0.154 0.000 1.170 221 A CA 1.629 53.622 52.037 -0.073 0.000 0.636 221 A CB -0.831 18.103 19.000 -0.111 0.000 0.810 221 A HN 0.719 nan 8.150 nan 0.000 0.448 222 H N -1.248 117.832 119.070 0.017 0.000 2.448 222 H HA 0.162 4.719 4.556 0.001 0.000 0.292 222 H C 2.461 177.827 175.328 0.063 0.000 1.035 222 H CA 0.998 57.071 56.048 0.041 0.000 1.349 222 H CB -0.114 29.669 29.762 0.036 0.000 1.425 222 H HN 0.537 nan 8.280 nan 0.000 0.539 223 A N 1.332 124.237 122.820 0.142 0.000 2.067 223 A HA 0.005 4.326 4.320 0.002 0.000 0.219 223 A C 2.544 180.165 177.584 0.062 0.000 1.158 223 A CA 1.019 53.112 52.037 0.093 0.000 0.661 223 A CB -0.515 18.525 19.000 0.066 0.000 0.801 223 A HN 0.395 nan 8.150 nan 0.000 0.452 224 A N -0.548 122.296 122.820 0.041 0.000 2.131 224 A HA -0.091 4.230 4.320 0.002 0.000 0.220 224 A C 2.100 179.703 177.584 0.032 0.000 1.158 224 A CA 2.043 54.092 52.037 0.021 0.000 0.665 224 A CB -1.118 17.877 19.000 -0.007 0.000 0.795 224 A HN 0.444 nan 8.150 nan 0.000 0.460 225 T N -0.067 114.524 114.554 0.061 0.000 2.929 225 T HA 0.054 4.405 4.350 0.002 0.000 0.271 225 T C 1.768 176.490 174.700 0.036 0.000 1.085 225 T CA 1.235 63.378 62.100 0.072 0.000 1.125 225 T CB -0.187 68.764 68.868 0.138 0.000 0.874 225 T HN 0.591 nan 8.240 nan 0.000 0.494 226 A N 0.516 123.355 122.820 0.031 0.000 2.275 226 A HA 0.621 4.942 4.320 0.002 0.000 0.212 226 A C 1.190 178.782 177.584 0.013 0.000 1.201 226 A CA 0.427 52.474 52.037 0.016 0.000 0.843 226 A CB -0.376 18.634 19.000 0.017 0.000 0.873 226 A HN 0.748 nan 8.150 nan 0.000 0.492 227 G N -2.770 106.039 108.800 0.014 0.000 2.479 227 G HA2 0.330 4.291 3.960 0.002 0.000 0.686 227 G HA3 0.330 4.291 3.960 0.002 0.000 0.686 227 G C 0.691 175.597 174.900 0.009 0.000 1.295 227 G CA -0.231 44.874 45.100 0.009 0.000 0.922 227 G HN 1.157 nan 8.290 nan 0.000 0.582 228 A N -0.639 122.185 122.820 0.005 0.000 1.902 228 A HA 0.000 4.321 4.320 0.002 0.000 0.217 228 A C 2.298 179.887 177.584 0.007 0.000 1.181 228 A CA 2.745 54.785 52.037 0.005 0.000 0.623 228 A CB -0.492 18.509 19.000 0.002 0.000 0.818 228 A HN 1.264 nan 8.150 nan 0.000 0.443 229 Q N -0.176 119.628 119.800 0.008 0.000 2.084 229 Q HA -0.038 4.303 4.340 0.002 0.000 0.202 229 Q C 2.075 178.082 176.000 0.011 0.000 0.978 229 Q CA 2.132 57.940 55.803 0.009 0.000 0.844 229 Q CB -0.588 28.154 28.738 0.007 0.000 0.898 229 Q HN 0.565 nan 8.270 nan 0.000 0.426 230 A N 0.201 123.028 122.820 0.013 0.000 1.902 230 A HA -0.066 4.255 4.320 0.002 0.000 0.217 230 A C 2.281 179.877 177.584 0.021 0.000 1.181 230 A CA 1.899 53.947 52.037 0.017 0.000 0.623 230 A CB -1.224 17.787 19.000 0.019 0.000 0.818 230 A HN 0.511 nan 8.150 nan 0.000 0.443 231 A N -0.244 122.588 122.820 0.019 0.000 1.858 231 A HA -0.074 4.247 4.320 0.002 0.000 0.216 231 A C 2.203 179.798 177.584 0.018 0.000 1.190 231 A CA 1.583 53.632 52.037 0.020 0.000 0.617 231 A CB -0.699 18.309 19.000 0.012 0.000 0.827 231 A HN 0.465 nan 8.150 nan 0.000 0.443 232 L N -0.560 120.672 121.223 0.015 0.000 2.046 232 L HA -0.197 4.144 4.340 0.002 0.000 0.208 232 L C 2.046 178.926 176.870 0.017 0.000 1.077 232 L CA 1.507 56.357 54.840 0.017 0.000 0.747 232 L CB -0.591 41.477 42.059 0.016 0.000 0.896 232 L HN 0.318 nan 8.230 nan 0.000 0.432 233 D N -0.121 120.289 120.400 0.016 0.000 2.178 233 D HA -0.108 4.533 4.640 0.002 0.000 0.202 233 D C 2.200 178.509 176.300 0.016 0.000 0.974 233 D CA 1.288 55.297 54.000 0.015 0.000 0.841 233 D CB 0.003 40.811 40.800 0.013 0.000 0.953 233 D HN 0.303 nan 8.370 nan 0.000 0.478 234 A N 1.044 123.876 122.820 0.019 0.000 1.873 234 A HA -0.017 4.304 4.320 0.002 0.000 0.215 234 A C 2.309 179.905 177.584 0.019 0.000 1.186 234 A CA 2.061 54.111 52.037 0.022 0.000 0.616 234 A CB -0.719 18.300 19.000 0.031 0.000 0.823 234 A HN 0.223 nan 8.150 nan 0.000 0.442 235 A N -0.248 122.584 122.820 0.020 0.000 1.902 235 A HA -0.159 4.162 4.320 0.002 0.000 0.217 235 A C 2.251 179.842 177.584 0.012 0.000 1.181 235 A CA 1.438 53.484 52.037 0.016 0.000 0.623 235 A CB -0.487 18.523 19.000 0.017 0.000 0.818 235 A HN 0.513 nan 8.150 nan 0.000 0.443 236 R N -0.571 119.937 120.500 0.013 0.000 2.096 236 R HA -0.109 4.232 4.340 0.002 0.000 0.235 236 R C 2.461 178.765 176.300 0.008 0.000 1.127 236 R CA 1.217 57.323 56.100 0.011 0.000 0.968 236 R CB -0.529 29.779 30.300 0.013 0.000 0.861 236 R HN 0.530 nan 8.270 nan 0.000 0.440 237 A N 0.766 123.591 122.820 0.009 0.000 1.902 237 A HA -0.108 4.213 4.320 0.002 0.000 0.217 237 A C 2.390 179.977 177.584 0.004 0.000 1.181 237 A CA 1.365 53.406 52.037 0.007 0.000 0.623 237 A CB -0.459 18.546 19.000 0.008 0.000 0.818 237 A HN 0.107 nan 8.150 nan 0.000 0.443 238 V N 0.012 119.929 119.914 0.005 0.000 2.307 238 V HA -0.234 3.887 4.120 0.002 0.000 0.245 238 V C 2.549 178.642 176.094 -0.001 0.000 1.045 238 V CA 1.901 64.202 62.300 0.002 0.000 1.024 238 V CB -0.770 31.055 31.823 0.004 0.000 0.651 238 V HN 0.559 nan 8.190 nan 0.000 0.449 239 L N -0.243 120.979 121.223 -0.001 0.000 2.093 239 L HA -0.161 4.180 4.340 0.002 0.000 0.208 239 L C 2.254 179.122 176.870 -0.005 0.000 1.085 239 L CA 1.408 56.245 54.840 -0.005 0.000 0.755 239 L CB -0.678 41.377 42.059 -0.007 0.000 0.904 239 L HN 0.310 nan 8.230 nan 0.000 0.435 240 D N 0.139 120.539 120.400 -0.001 0.000 2.264 240 D HA -0.092 4.549 4.640 0.002 0.000 0.208 240 D C 1.899 178.198 176.300 -0.002 0.000 0.966 240 D CA 1.192 55.192 54.000 -0.001 0.000 0.864 240 D CB 0.152 40.953 40.800 0.002 0.000 0.933 240 D HN 0.305 nan 8.370 nan 0.000 0.499 241 A N -0.164 122.655 122.820 -0.002 0.000 2.275 241 A HA 0.484 4.805 4.320 0.002 0.000 0.212 241 A C 0.993 178.574 177.584 -0.004 0.000 1.201 241 A CA 0.103 52.139 52.037 -0.002 0.000 0.843 241 A CB 0.143 19.142 19.000 -0.002 0.000 0.873 241 A HN 0.117 nan 8.150 nan 0.000 0.492 242 A N 2.037 124.854 122.820 -0.005 0.000 2.276 242 A HA 0.597 4.918 4.320 0.002 0.000 0.300 242 A C -2.451 175.129 177.584 -0.007 0.000 1.235 242 A CA -1.628 50.405 52.037 -0.007 0.000 0.867 242 A CB 0.036 19.030 19.000 -0.009 0.000 1.137 242 A HN 0.240 nan 8.150 nan 0.000 0.527 243 P HA 0.229 nan 4.420 nan 0.000 0.271 243 P C 0.743 178.039 177.300 -0.006 0.000 1.233 243 P CA 1.174 64.271 63.100 -0.005 0.000 0.764 243 P CB 0.825 32.523 31.700 -0.005 0.000 0.825 244 G N 2.114 110.910 108.800 -0.006 0.000 2.160 244 G HA2 -0.185 3.776 3.960 0.002 0.000 0.251 244 G HA3 -0.185 3.776 3.960 0.002 0.000 0.251 244 G C -0.128 174.766 174.900 -0.010 0.000 1.008 244 G CA -0.159 44.937 45.100 -0.007 0.000 0.724 244 G HN 0.535 nan 8.290 nan 0.000 0.514 245 V N 0.544 120.451 119.914 -0.011 0.000 2.347 245 V HA 0.745 4.866 4.120 0.002 0.000 0.280 245 V C 0.559 176.642 176.094 -0.019 0.000 1.021 245 V CA -0.170 62.120 62.300 -0.017 0.000 0.847 245 V CB 1.549 33.361 31.823 -0.018 0.000 0.990 245 V HN 1.104 nan 8.190 nan 0.000 0.444 246 A N 5.581 128.387 122.820 -0.023 0.000 2.273 246 A HA 0.696 5.017 4.320 0.002 0.000 0.320 246 A C -0.359 177.203 177.584 -0.036 0.000 1.358 246 A CA -0.444 51.580 52.037 -0.023 0.000 0.910 246 A CB 0.714 19.703 19.000 -0.018 0.000 1.159 246 A HN 0.628 nan 8.150 nan 0.000 0.526 247 V N 3.385 123.280 119.914 -0.033 0.000 2.508 247 V HA 0.057 4.178 4.120 0.002 0.000 0.281 247 V C 0.610 176.677 176.094 -0.045 0.000 1.041 247 V CA 0.194 62.464 62.300 -0.050 0.000 1.016 247 V CB 0.927 32.732 31.823 -0.030 0.000 0.984 247 V HN 0.953 nan 8.190 nan 0.000 0.478 248 D N 2.501 122.845 120.400 -0.093 0.000 2.269 248 D HA 0.094 4.735 4.640 0.002 0.000 0.220 248 D C -0.051 176.278 176.300 0.047 0.000 0.962 248 D CA 1.393 55.366 54.000 -0.045 0.000 0.884 248 D CB 0.469 41.216 40.800 -0.088 0.000 1.023 248 D HN 0.696 nan 8.370 nan 0.000 0.484 249 Y N -1.096 119.211 120.300 0.012 0.000 2.581 249 Y HA 0.590 5.141 4.550 0.001 0.000 0.337 249 Y C -1.871 174.035 175.900 0.011 0.000 1.108 249 Y CA -1.694 56.414 58.100 0.012 0.000 1.033 249 Y CB 0.943 39.414 38.460 0.017 0.000 1.318 249 Y HN -0.226 nan 8.280 nan 0.000 0.459 250 L N 2.626 124.011 121.223 0.270 0.000 2.504 250 L HA 0.635 4.976 4.340 0.002 0.000 0.265 250 L C -1.551 175.419 176.870 0.166 0.000 0.975 250 L CA -0.194 54.755 54.840 0.183 0.000 0.864 250 L CB 1.740 43.846 42.059 0.078 0.000 1.212 250 L HN 0.863 nan 8.230 nan 0.000 0.416 251 E N 3.789 124.091 120.200 0.171 0.000 2.293 251 E HA 0.511 4.862 4.350 0.002 0.000 0.270 251 E C -1.768 174.854 176.600 0.035 0.000 0.879 251 E CA -1.020 55.421 56.400 0.068 0.000 0.756 251 E CB 2.959 32.658 29.700 -0.001 0.000 1.208 251 E HN 0.465 nan 8.360 nan 0.000 0.428 252 L N 3.224 124.454 121.223 0.011 0.000 2.298 252 L HA 0.487 4.828 4.340 0.002 0.000 0.284 252 L C -0.962 175.901 176.870 -0.012 0.000 1.013 252 L CA 0.010 54.847 54.840 -0.004 0.000 0.824 252 L CB 0.666 42.724 42.059 -0.002 0.000 1.221 252 L HN 0.486 nan 8.230 nan 0.000 0.418 253 R N 2.441 122.930 120.500 -0.018 0.000 2.888 253 R HA 0.380 4.721 4.340 0.002 0.000 0.264 253 R C -1.212 175.084 176.300 -0.008 0.000 1.045 253 R CA -1.136 54.956 56.100 -0.013 0.000 0.962 253 R CB 1.440 31.733 30.300 -0.011 0.000 1.210 253 R HN 0.709 nan 8.270 nan 0.000 0.479 254 D N 0.613 121.012 120.400 -0.001 0.000 2.419 254 D HA -0.039 4.602 4.640 0.002 0.000 0.236 254 D C 1.551 177.870 176.300 0.032 0.000 1.165 254 D CA -0.016 53.988 54.000 0.006 0.000 0.882 254 D CB 0.723 41.524 40.800 0.002 0.000 1.201 254 D HN 0.543 nan 8.370 nan 0.000 0.443 255 I N -0.142 120.455 120.570 0.045 0.000 2.530 255 I HA 0.007 4.178 4.170 0.002 0.000 0.257 255 I C 1.637 177.851 176.117 0.161 0.000 1.179 255 I CA 1.183 62.552 61.300 0.116 0.000 1.440 255 I CB -0.505 37.557 38.000 0.104 0.000 1.087 255 I HN 0.379 nan 8.210 nan 0.000 0.440 256 G N 0.936 109.774 108.800 0.063 0.000 2.985 256 G HA2 0.265 4.226 3.960 0.002 0.000 0.209 256 G HA3 0.265 4.226 3.960 0.002 0.000 0.209 256 G C 1.148 176.044 174.900 -0.007 0.000 1.165 256 G CA -0.007 45.099 45.100 0.010 0.000 0.776 256 G HN 0.518 nan 8.290 nan 0.000 0.541 257 L N -1.436 119.805 121.223 0.029 0.000 4.555 257 L HA -0.216 4.125 4.340 0.002 0.000 0.431 257 L C 1.608 178.455 176.870 -0.038 0.000 1.136 257 L CA 0.211 55.052 54.840 0.002 0.000 0.972 257 L CB -2.003 40.057 42.059 0.001 0.000 1.999 257 L HN 0.339 nan 8.230 nan 0.000 0.900 258 G N 0.319 109.096 108.800 -0.038 0.000 2.574 258 G HA2 0.518 4.479 3.960 0.002 0.000 0.248 258 G HA3 0.518 4.479 3.960 0.002 0.000 0.248 258 G C -1.852 173.026 174.900 -0.037 0.000 1.422 258 G CA 0.023 45.094 45.100 -0.047 0.000 1.051 258 G HN 0.146 nan 8.290 nan 0.000 0.560 259 P HA 0.239 nan 4.420 nan 0.000 0.228 259 P C -0.832 176.455 177.300 -0.022 0.000 1.748 259 P CA 0.429 63.512 63.100 -0.028 0.000 0.909 259 P CB -0.070 31.614 31.700 -0.028 0.000 1.882 260 M N 2.008 121.596 119.600 -0.020 0.000 2.386 260 M HA 0.419 4.900 4.480 0.002 0.000 0.293 260 M C -2.630 173.662 176.300 -0.013 0.000 1.120 260 M CA -2.121 53.170 55.300 -0.015 0.000 0.909 260 M CB 2.813 35.404 32.600 -0.014 0.000 1.661 260 M HN -0.101 nan 8.290 nan 0.000 0.452 261 P HA 0.323 nan 4.420 nan 0.000 0.276 261 P C -0.831 176.464 177.300 -0.008 0.000 1.261 261 P CA -0.735 62.359 63.100 -0.009 0.000 0.800 261 P CB 0.953 32.648 31.700 -0.008 0.000 1.066 262 L N 1.714 122.933 121.223 -0.007 0.000 2.433 262 L HA 0.197 4.538 4.340 0.002 0.000 0.275 262 L C -0.276 176.591 176.870 -0.005 0.000 1.128 262 L CA 0.636 55.472 54.840 -0.007 0.000 0.875 262 L CB -1.072 40.982 42.059 -0.008 0.000 1.171 262 L HN 0.290 nan 8.230 nan 0.000 0.463 263 N N 4.622 123.320 118.700 -0.005 0.000 2.664 263 N HA 0.475 5.216 4.740 0.002 0.000 0.257 263 N C 0.538 176.047 175.510 -0.003 0.000 1.108 263 N CA 0.120 53.167 53.050 -0.004 0.000 0.822 263 N CB 1.204 39.689 38.487 -0.003 0.000 1.199 263 N HN 0.948 nan 8.380 nan 0.000 0.529 264 G N 1.384 110.182 108.800 -0.004 0.000 5.356 264 G HA2 -0.325 3.636 3.960 0.002 0.000 0.309 264 G HA3 -0.325 3.636 3.960 0.002 0.000 0.309 264 G C -0.027 174.869 174.900 -0.008 0.000 1.451 264 G CA -0.066 45.032 45.100 -0.004 0.000 0.978 264 G HN 0.475 nan 8.290 nan 0.000 0.771 265 S N 1.957 117.653 115.700 -0.007 0.000 2.474 265 S HA 0.623 5.093 4.470 0.002 0.000 0.276 265 S C 0.545 175.138 174.600 -0.012 0.000 1.227 265 S CA 0.352 58.546 58.200 -0.010 0.000 1.050 265 S CB 1.280 64.478 63.200 -0.003 0.000 0.939 265 S HN 1.581 nan 8.310 nan 0.000 0.490 266 G N 1.708 110.493 108.800 -0.025 0.000 2.788 266 G HA2 0.718 4.679 3.960 0.002 0.000 0.293 266 G HA3 0.718 4.679 3.960 0.002 0.000 0.293 266 G C -1.532 173.323 174.900 -0.074 0.000 1.392 266 G CA -0.873 44.208 45.100 -0.033 0.000 0.810 266 G HN 0.508 nan 8.290 nan 0.000 0.508 267 R N -0.960 119.480 120.500 -0.100 0.000 2.575 267 R HA 0.646 4.987 4.340 0.002 0.000 0.293 267 R C -1.618 174.605 176.300 -0.129 0.000 0.983 267 R CA -0.681 55.297 56.100 -0.204 0.000 0.887 267 R CB 1.658 31.699 30.300 -0.432 0.000 1.184 267 R HN 0.487 nan 8.270 nan 0.000 0.445 268 L N 5.346 126.501 121.223 -0.114 0.000 2.272 268 L HA 0.583 4.924 4.340 0.002 0.000 0.289 268 L C -1.714 175.140 176.870 -0.027 0.000 1.032 268 L CA -0.323 54.489 54.840 -0.046 0.000 0.810 268 L CB 1.123 43.165 42.059 -0.029 0.000 1.205 268 L HN 0.607 nan 8.230 nan 0.000 0.422 269 L N 5.860 127.111 121.223 0.047 0.000 2.346 269 L HA 0.778 5.119 4.340 0.002 0.000 0.274 269 L C -0.521 176.477 176.870 0.212 0.000 1.007 269 L CA -0.600 54.322 54.840 0.137 0.000 0.818 269 L CB 1.940 44.134 42.059 0.224 0.000 1.284 269 L HN 0.409 nan 8.230 nan 0.000 0.424 270 V N 1.582 121.559 119.914 0.106 0.000 2.876 270 V HA 0.968 5.089 4.120 0.002 0.000 0.312 270 V C -1.226 174.690 176.094 -0.296 0.000 1.085 270 V CA -0.277 61.987 62.300 -0.059 0.000 0.945 270 V CB 2.063 33.859 31.823 -0.045 0.000 1.017 270 V HN 0.893 nan 8.190 nan 0.000 0.428 271 A N 4.550 126.987 122.820 -0.638 0.000 2.398 271 A HA 1.032 5.353 4.320 0.002 0.000 0.301 271 A C -0.587 176.777 177.584 -0.366 0.000 1.041 271 A CA 0.047 51.726 52.037 -0.597 0.000 0.711 271 A CB 1.699 20.053 19.000 -1.077 0.000 1.240 271 A HN 2.115 nan 8.150 nan 0.000 0.420 272 A N 2.152 124.851 122.820 -0.201 0.000 2.587 272 A HA 0.868 5.189 4.320 0.002 0.000 0.293 272 A C -0.675 176.861 177.584 -0.080 0.000 1.087 272 A CA -0.727 51.235 52.037 -0.125 0.000 0.692 272 A CB 1.349 20.295 19.000 -0.089 0.000 1.291 272 A HN 0.803 nan 8.150 nan 0.000 0.407 273 R N 0.051 120.517 120.500 -0.056 0.000 2.514 273 R HA 0.635 4.976 4.340 0.002 0.000 0.301 273 R C -1.695 174.591 176.300 -0.023 0.000 0.962 273 R CA -0.602 55.477 56.100 -0.035 0.000 0.882 273 R CB 1.582 31.864 30.300 -0.030 0.000 1.143 273 R HN 0.467 nan 8.270 nan 0.000 0.452 274 L N 2.903 124.118 121.223 -0.013 0.000 2.353 274 L HA 0.384 4.725 4.340 0.002 0.000 0.270 274 L C 0.822 177.691 176.870 -0.001 0.000 1.003 274 L CA 0.296 55.133 54.840 -0.006 0.000 0.862 274 L CB 1.532 43.590 42.059 -0.002 0.000 1.221 274 L HN 0.975 nan 8.230 nan 0.000 0.430 275 G N 2.274 111.071 108.800 -0.005 0.000 2.556 275 G HA2 -0.385 3.576 3.960 0.002 0.000 0.283 275 G HA3 -0.385 3.576 3.960 0.002 0.000 0.283 275 G C 0.759 175.653 174.900 -0.010 0.000 1.177 275 G CA 0.481 45.578 45.100 -0.005 0.000 0.978 275 G HN 0.666 nan 8.290 nan 0.000 0.554 276 T N -1.896 112.649 114.554 -0.015 0.000 3.107 276 T HA 0.410 4.761 4.350 0.002 0.000 0.249 276 T C 0.979 175.665 174.700 -0.024 0.000 1.096 276 T CA 1.453 63.537 62.100 -0.027 0.000 1.012 276 T CB 0.057 68.896 68.868 -0.048 0.000 0.977 276 T HN 0.784 nan 8.240 nan 0.000 0.527 277 T N 3.048 117.602 114.554 -0.000 0.000 2.729 277 T HA 0.371 4.722 4.350 0.002 0.000 0.296 277 T C -0.159 174.547 174.700 0.011 0.000 0.928 277 T CA -0.492 61.624 62.100 0.027 0.000 1.045 277 T CB 1.004 69.917 68.868 0.075 0.000 0.902 277 T HN 0.277 nan 8.240 nan 0.000 0.500 278 R N 3.841 124.346 120.500 0.008 0.000 2.229 278 R HA 0.521 4.862 4.340 0.002 0.000 0.328 278 R C -0.826 175.469 176.300 -0.008 0.000 1.009 278 R CA -0.474 55.617 56.100 -0.015 0.000 0.864 278 R CB 0.323 30.607 30.300 -0.027 0.000 1.085 278 R HN 0.578 nan 8.270 nan 0.000 0.453 279 L N 5.666 126.873 121.223 -0.028 0.000 2.334 279 L HA 0.576 4.917 4.340 0.002 0.000 0.273 279 L C -0.587 176.255 176.870 -0.048 0.000 1.013 279 L CA -1.011 53.816 54.840 -0.022 0.000 0.816 279 L CB 1.646 43.692 42.059 -0.022 0.000 1.278 279 L HN 0.487 nan 8.230 nan 0.000 0.431 280 L N 1.327 122.539 121.223 -0.019 0.000 2.354 280 L HA 0.698 5.039 4.340 0.002 0.000 0.264 280 L C -1.238 175.637 176.870 0.009 0.000 1.008 280 L CA -0.619 54.212 54.840 -0.014 0.000 0.819 280 L CB 2.318 44.402 42.059 0.043 0.000 1.339 280 L HN 0.510 nan 8.230 nan 0.000 0.420 281 D N 0.542 120.951 120.400 0.015 0.000 2.622 281 D HA 0.462 5.103 4.640 0.002 0.000 0.255 281 D C -1.868 174.450 176.300 0.030 0.000 1.246 281 D CA -0.328 53.685 54.000 0.022 0.000 0.795 281 D CB 2.650 43.450 40.800 0.001 0.000 1.369 281 D HN 0.712 nan 8.370 nan 0.000 0.425 282 N N 0.310 119.018 118.700 0.013 0.000 2.710 282 N HA 0.655 5.396 4.740 0.002 0.000 0.257 282 N C -1.727 173.741 175.510 -0.070 0.000 1.327 282 N CA -0.774 52.256 53.050 -0.034 0.000 0.861 282 N CB 1.760 40.211 38.487 -0.061 0.000 1.532 282 N HN 0.407 nan 8.380 nan 0.000 0.499 283 I N -0.319 120.183 120.570 -0.113 0.000 2.913 283 I HA 0.740 4.911 4.170 0.002 0.000 0.302 283 I C -0.969 175.061 176.117 -0.144 0.000 1.246 283 I CA -1.112 60.128 61.300 -0.101 0.000 1.010 283 I CB 2.099 40.069 38.000 -0.050 0.000 1.259 283 I HN 0.958 nan 8.210 nan 0.000 0.434 284 A N 6.843 129.591 122.820 -0.120 0.000 2.425 284 A HA 0.601 4.921 4.320 0.002 0.000 0.249 284 A C -0.746 176.785 177.584 -0.089 0.000 1.084 284 A CA 0.020 51.990 52.037 -0.112 0.000 0.781 284 A CB 0.160 19.118 19.000 -0.071 0.000 1.019 284 A HN 0.462 nan 8.150 nan 0.000 0.490 285 I N 1.930 122.452 120.570 -0.080 0.000 2.533 285 I HA 0.357 4.528 4.170 0.002 0.000 0.290 285 I C -0.671 175.416 176.117 -0.051 0.000 1.056 285 I CA -0.411 60.850 61.300 -0.065 0.000 1.057 285 I CB 1.879 39.848 38.000 -0.052 0.000 1.240 285 I HN 0.588 nan 8.210 nan 0.000 0.423 286 E N 6.126 126.296 120.200 -0.050 0.000 2.186 286 E HA 0.373 4.723 4.350 0.002 0.000 0.255 286 E C -0.347 176.241 176.600 -0.020 0.000 0.881 286 E CA -0.761 55.620 56.400 -0.033 0.000 0.752 286 E CB 2.133 31.812 29.700 -0.035 0.000 1.176 286 E HN 0.305 nan 8.360 nan 0.000 0.421 287 I N 1.389 121.952 120.570 -0.011 0.000 2.598 287 I HA 0.061 4.232 4.170 0.002 0.000 0.284 287 I C 1.567 177.689 176.117 0.008 0.000 1.140 287 I CA 0.837 62.136 61.300 -0.002 0.000 1.420 287 I CB -0.119 37.880 38.000 -0.002 0.000 1.387 287 I HN 0.814 nan 8.210 nan 0.000 0.553 288 G N 4.689 113.500 108.800 0.018 0.000 2.162 288 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 288 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 288 G C 0.414 175.342 174.900 0.047 0.000 0.976 288 G CA 0.227 45.343 45.100 0.027 0.000 0.655 288 G HN 0.591 nan 8.290 nan 0.000 0.533 289 T N 0.631 115.214 114.554 0.049 0.000 2.829 289 T HA 0.618 4.969 4.350 0.002 0.000 0.282 289 T C -0.450 174.327 174.700 0.128 0.000 0.990 289 T CA -0.331 61.809 62.100 0.067 0.000 1.028 289 T CB 1.941 70.820 68.868 0.018 0.000 0.951 289 T HN 0.405 nan 8.240 nan 0.000 0.460 290 F N 0.000 119.940 119.950 -0.017 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 290 F CB 0.000 39.004 39.000 0.007 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574