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 1n2e_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 0.000 176.090 176.117 -0.046 0.000 1.063 3 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 3 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 4 P HA 0.403 nan 4.420 nan 0.000 0.274 4 P C -0.377 176.956 177.300 0.055 0.000 1.260 4 P CA -0.466 62.643 63.100 0.016 0.000 0.793 4 P CB 0.633 32.359 31.700 0.043 0.000 1.048 5 A N 0.360 123.224 122.820 0.073 0.000 2.440 5 A HA 0.349 4.669 4.320 0.002 0.000 0.251 5 A C -0.674 176.912 177.584 0.003 0.000 1.089 5 A CA -0.196 51.823 52.037 -0.031 0.000 0.779 5 A CB -0.648 18.258 19.000 -0.156 0.000 1.022 5 A HN 0.523 nan 8.150 nan 0.000 0.492 6 F N 4.248 124.077 119.950 -0.201 0.000 2.513 6 F HA 0.369 4.897 4.527 0.001 0.000 0.358 6 F C -0.516 175.190 175.800 -0.156 0.000 1.118 6 F CA -0.719 57.216 58.000 -0.109 0.000 1.037 6 F CB 0.944 39.949 39.000 0.008 0.000 1.276 6 F HN 0.618 nan 8.300 nan 0.000 0.446 7 H N 6.960 125.723 119.070 -0.512 0.000 2.820 7 H HA 0.258 4.815 4.556 0.002 0.000 0.278 7 H C -2.336 172.516 175.328 -0.792 0.000 1.142 7 H CA -2.093 53.666 56.048 -0.483 0.000 1.346 7 H CB 0.233 29.842 29.762 -0.255 0.000 1.438 7 H HN 0.410 nan 8.280 nan 0.000 0.473 8 P HA -0.009 nan 4.420 nan 0.000 0.267 8 P C 1.012 178.195 177.300 -0.194 0.000 1.200 8 P CA 0.619 63.453 63.100 -0.443 0.000 0.772 8 P CB 0.910 32.556 31.700 -0.090 0.000 0.855 9 G N 1.156 109.892 108.800 -0.107 0.000 2.184 9 G HA2 -0.226 3.735 3.960 0.002 0.000 0.264 9 G HA3 -0.226 3.735 3.960 0.002 0.000 0.264 9 G C -0.024 174.838 174.900 -0.063 0.000 0.975 9 G CA 0.163 45.231 45.100 -0.053 0.000 0.642 9 G HN 0.636 nan 8.290 nan 0.000 0.536 10 E N -1.233 118.907 120.200 -0.100 0.000 2.359 10 E HA 0.610 4.961 4.350 0.002 0.000 0.266 10 E C -0.862 175.701 176.600 -0.063 0.000 0.920 10 E CA -1.248 55.107 56.400 -0.075 0.000 0.788 10 E CB 1.942 31.597 29.700 -0.075 0.000 1.279 10 E HN 0.144 nan 8.360 nan 0.000 0.438 11 L N 2.395 123.593 121.223 -0.041 0.000 2.315 11 L HA 0.230 4.571 4.340 0.002 0.000 0.283 11 L C -0.833 176.001 176.870 -0.061 0.000 1.089 11 L CA 0.043 54.865 54.840 -0.029 0.000 0.833 11 L CB 0.086 42.131 42.059 -0.023 0.000 1.170 11 L HN 0.340 nan 8.230 nan 0.000 0.442 12 N N 4.696 123.350 118.700 -0.077 0.000 2.424 12 N HA 0.339 5.080 4.740 0.002 0.000 0.271 12 N C -1.250 174.030 175.510 -0.384 0.000 0.985 12 N CA -0.434 52.475 53.050 -0.235 0.000 0.921 12 N CB 2.215 40.611 38.487 -0.152 0.000 1.149 12 N HN 0.341 nan 8.380 nan 0.000 0.492 13 V N 3.674 123.324 119.914 -0.439 0.000 2.370 13 V HA 0.397 4.518 4.120 0.002 0.000 0.283 13 V C -0.894 174.942 176.094 -0.430 0.000 1.023 13 V CA -0.551 61.566 62.300 -0.306 0.000 0.857 13 V CB 0.140 31.891 31.823 -0.120 0.000 0.985 13 V HN 0.506 nan 8.190 nan 0.000 0.443 14 Y N 2.083 122.465 120.300 0.137 0.000 2.391 14 Y HA 0.408 4.958 4.550 0.001 0.000 0.341 14 Y C 1.114 177.155 175.900 0.235 0.000 0.965 14 Y CA -0.602 57.587 58.100 0.149 0.000 1.067 14 Y CB 2.457 40.986 38.460 0.114 0.000 1.199 14 Y HN 0.644 nan 8.280 nan 0.000 0.450 15 S N 0.767 116.654 115.700 0.311 0.000 2.499 15 S HA 0.347 4.818 4.470 0.002 0.000 0.225 15 S C 0.866 175.634 174.600 0.281 0.000 1.050 15 S CA 0.107 58.437 58.200 0.217 0.000 0.928 15 S CB 0.062 63.320 63.200 0.096 0.000 0.803 15 S HN 0.621 nan 8.310 nan 0.000 0.506 16 A N 3.314 126.279 122.820 0.241 0.000 2.454 16 A HA 0.564 4.885 4.320 0.002 0.000 0.260 16 A C -1.370 176.319 177.584 0.174 0.000 1.106 16 A CA -1.416 50.721 52.037 0.167 0.000 0.780 16 A CB 0.054 19.105 19.000 0.085 0.000 1.044 16 A HN 0.220 nan 8.150 nan 0.000 0.498 17 P HA -0.171 nan 4.420 nan 0.000 0.216 17 P C 1.755 178.956 177.300 -0.165 0.000 1.153 17 P CA 2.021 65.126 63.100 0.008 0.000 0.858 17 P CB 0.180 31.916 31.700 0.058 0.000 0.789 18 G N -0.479 108.264 108.800 -0.095 0.000 2.422 18 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 18 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 18 G C 1.211 176.005 174.900 -0.177 0.000 1.146 18 G CA 0.911 45.938 45.100 -0.123 0.000 0.769 18 G HN 0.184 nan 8.290 nan 0.000 0.547 19 D N -0.108 120.190 120.400 -0.169 0.000 2.084 19 D HA -0.093 4.548 4.640 0.002 0.000 0.194 19 D C 2.578 178.567 176.300 -0.518 0.000 0.990 19 D CA 0.820 54.653 54.000 -0.278 0.000 0.826 19 D CB -0.658 40.048 40.800 -0.156 0.000 0.971 19 D HN 0.126 nan 8.370 nan 0.000 0.453 20 V N 0.585 120.190 119.914 -0.515 0.000 2.515 20 V HA -0.146 3.975 4.120 0.002 0.000 0.250 20 V C 2.111 177.920 176.094 -0.475 0.000 1.058 20 V CA 1.871 63.811 62.300 -0.600 0.000 1.064 20 V CB -0.387 31.012 31.823 -0.706 0.000 0.675 20 V HN 0.182 nan 8.190 nan 0.000 0.461 21 A N -0.404 122.174 122.820 -0.405 0.000 1.902 21 A HA -0.216 4.105 4.320 0.002 0.000 0.217 21 A C 1.959 179.394 177.584 -0.248 0.000 1.181 21 A CA 1.978 53.840 52.037 -0.291 0.000 0.623 21 A CB -0.681 18.183 19.000 -0.226 0.000 0.818 21 A HN 0.589 nan 8.150 nan 0.000 0.443 22 D N -0.311 119.938 120.400 -0.251 0.000 2.117 22 D HA -0.091 4.550 4.640 0.002 0.000 0.198 22 D C 2.086 178.240 176.300 -0.243 0.000 0.982 22 D CA 1.422 55.295 54.000 -0.213 0.000 0.828 22 D CB -0.415 40.273 40.800 -0.188 0.000 0.967 22 D HN 0.214 nan 8.370 nan 0.000 0.464 23 V N 0.574 120.286 119.914 -0.338 0.000 2.358 23 V HA -0.197 3.924 4.120 0.002 0.000 0.246 23 V C 2.578 178.473 176.094 -0.331 0.000 1.047 23 V CA 1.761 63.844 62.300 -0.362 0.000 1.035 23 V CB -0.545 30.981 31.823 -0.495 0.000 0.658 23 V HN 0.191 nan 8.190 nan 0.000 0.452 24 S N -0.117 115.404 115.700 -0.298 0.000 2.356 24 S HA -0.279 4.192 4.470 0.002 0.000 0.223 24 S C 2.192 176.679 174.600 -0.188 0.000 1.032 24 S CA 2.064 60.124 58.200 -0.233 0.000 1.005 24 S CB -0.269 62.811 63.200 -0.200 0.000 0.867 24 S HN 0.495 nan 8.310 nan 0.000 0.449 25 R N 1.323 121.719 120.500 -0.174 0.000 2.083 25 R HA 0.084 4.425 4.340 0.002 0.000 0.237 25 R C 2.334 178.557 176.300 -0.128 0.000 1.137 25 R CA 1.881 57.901 56.100 -0.133 0.000 0.951 25 R CB -1.183 29.043 30.300 -0.122 0.000 0.851 25 R HN 0.430 nan 8.270 nan 0.000 0.434 26 A N 0.278 123.007 122.820 -0.151 0.000 1.902 26 A HA -0.110 4.210 4.320 0.002 0.000 0.217 26 A C 2.269 179.769 177.584 -0.141 0.000 1.181 26 A CA 1.554 53.511 52.037 -0.134 0.000 0.623 26 A CB -0.639 18.276 19.000 -0.142 0.000 0.818 26 A HN 0.357 nan 8.150 nan 0.000 0.443 27 L N -1.285 119.819 121.223 -0.198 0.000 2.046 27 L HA -0.159 4.182 4.340 0.002 0.000 0.208 27 L C 2.787 179.587 176.870 -0.117 0.000 1.077 27 L CA 1.723 56.447 54.840 -0.192 0.000 0.747 27 L CB -0.418 41.474 42.059 -0.279 0.000 0.896 27 L HN 0.439 nan 8.230 nan 0.000 0.432 28 R N 0.479 120.914 120.500 -0.108 0.000 2.096 28 R HA -0.160 4.181 4.340 0.002 0.000 0.235 28 R C 2.272 178.538 176.300 -0.057 0.000 1.127 28 R CA 1.310 57.367 56.100 -0.072 0.000 0.968 28 R CB -0.217 30.041 30.300 -0.070 0.000 0.861 28 R HN 0.306 nan 8.270 nan 0.000 0.440 29 L N 0.249 121.433 121.223 -0.064 0.000 2.265 29 L HA -0.102 4.239 4.340 0.002 0.000 0.215 29 L C 2.003 178.850 176.870 -0.038 0.000 1.117 29 L CA 1.587 56.398 54.840 -0.048 0.000 0.782 29 L CB -0.320 41.708 42.059 -0.051 0.000 0.914 29 L HN 0.420 nan 8.230 nan 0.000 0.441 30 T N -4.571 109.957 114.554 -0.042 0.000 3.107 30 T HA 0.317 4.668 4.350 0.002 0.000 0.249 30 T C 1.362 176.051 174.700 -0.018 0.000 1.096 30 T CA 0.444 62.528 62.100 -0.026 0.000 1.012 30 T CB 0.783 69.637 68.868 -0.024 0.000 0.977 30 T HN 0.438 nan 8.240 nan 0.000 0.527 31 G N 1.543 110.329 108.800 -0.022 0.000 2.238 31 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 31 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 31 G C 0.250 175.143 174.900 -0.011 0.000 0.996 31 G CA -0.597 44.495 45.100 -0.013 0.000 0.632 31 G HN 0.556 nan 8.290 nan 0.000 0.503 32 R N 0.847 121.335 120.500 -0.019 0.000 2.590 32 R HA 0.386 4.727 4.340 0.002 0.000 0.274 32 R C 0.398 176.688 176.300 -0.017 0.000 1.061 32 R CA -0.096 55.995 56.100 -0.015 0.000 1.081 32 R CB 0.418 30.701 30.300 -0.028 0.000 0.984 32 R HN 0.350 nan 8.270 nan 0.000 0.448 33 R N 1.266 121.767 120.500 0.001 0.000 2.265 33 R HA 0.273 4.614 4.340 0.002 0.000 0.319 33 R C -0.427 175.881 176.300 0.014 0.000 1.006 33 R CA -0.598 55.508 56.100 0.009 0.000 0.880 33 R CB 1.420 31.737 30.300 0.028 0.000 1.077 33 R HN 0.247 nan 8.270 nan 0.000 0.454 34 V N 5.362 125.279 119.914 0.006 0.000 2.461 34 V HA 0.241 4.362 4.120 0.002 0.000 0.275 34 V C 0.257 176.386 176.094 0.058 0.000 1.047 34 V CA -0.162 62.142 62.300 0.008 0.000 0.955 34 V CB 1.309 33.116 31.823 -0.026 0.000 0.988 34 V HN 0.627 nan 8.190 nan 0.000 0.471 35 M N 6.018 125.665 119.600 0.079 0.000 2.294 35 M HA 0.526 5.007 4.480 0.002 0.000 0.335 35 M C -0.891 175.487 176.300 0.131 0.000 1.079 35 M CA -0.794 54.607 55.300 0.169 0.000 0.982 35 M CB 1.464 34.139 32.600 0.125 0.000 1.651 35 M HN 0.502 nan 8.290 nan 0.000 0.437 36 L N 4.151 125.489 121.223 0.191 0.000 2.341 36 L HA 0.689 5.030 4.340 0.002 0.000 0.278 36 L C -1.224 175.724 176.870 0.131 0.000 1.005 36 L CA -0.437 54.477 54.840 0.124 0.000 0.818 36 L CB 1.690 43.804 42.059 0.093 0.000 1.259 36 L HN 0.463 nan 8.230 nan 0.000 0.418 37 V N 6.659 126.604 119.914 0.050 0.000 2.305 37 V HA 0.434 4.555 4.120 0.002 0.000 0.275 37 V C -2.291 173.787 176.094 -0.027 0.000 1.020 37 V CA -1.317 60.977 62.300 -0.011 0.000 0.811 37 V CB 1.157 32.965 31.823 -0.024 0.000 1.031 37 V HN 0.715 nan 8.190 nan 0.000 0.439 38 P HA 0.398 nan 4.420 nan 0.000 0.282 38 P C -0.151 177.177 177.300 0.046 0.000 1.262 38 P CA 0.192 63.293 63.100 0.001 0.000 0.773 38 P CB 0.985 32.697 31.700 0.019 0.000 0.879 39 T N -0.294 114.308 114.554 0.080 0.000 2.841 39 T HA 0.522 4.873 4.350 0.002 0.000 0.296 39 T C 0.202 174.947 174.700 0.074 0.000 1.166 39 T CA -0.816 61.331 62.100 0.079 0.000 1.007 39 T CB 1.095 69.934 68.868 -0.048 0.000 1.253 39 T HN 0.124 nan 8.240 nan 0.000 0.511 40 M N 1.610 121.256 119.600 0.076 0.000 2.673 40 M HA 0.358 4.839 4.480 0.002 0.000 0.334 40 M C 1.158 177.525 176.300 0.112 0.000 1.211 40 M CA 0.088 55.418 55.300 0.051 0.000 0.962 40 M CB -0.255 32.311 32.600 -0.057 0.000 1.343 40 M HN 1.255 nan 8.290 nan 0.000 0.511 41 G N 1.359 110.157 108.800 -0.002 0.000 2.645 41 G HA2 -0.096 3.865 3.960 0.002 0.000 0.239 41 G HA3 -0.096 3.865 3.960 0.002 0.000 0.239 41 G C 0.199 175.063 174.900 -0.059 0.000 1.331 41 G CA -0.113 44.962 45.100 -0.041 0.000 0.890 41 G HN 1.144 nan 8.290 nan 0.000 0.572 42 A N -2.051 120.751 122.820 -0.029 0.000 2.578 42 A HA -0.031 4.290 4.320 0.002 0.000 0.298 42 A C 0.725 178.262 177.584 -0.078 0.000 1.472 42 A CA 1.646 53.674 52.037 -0.015 0.000 0.734 42 A CB -2.017 16.995 19.000 0.019 0.000 1.091 42 A HN 1.850 nan 8.150 nan 0.000 0.426 43 L N 1.108 122.222 121.223 -0.181 0.000 2.453 43 L HA 0.552 4.893 4.340 0.002 0.000 0.272 43 L C 0.892 177.805 176.870 0.071 0.000 1.182 43 L CA 0.223 54.916 54.840 -0.245 0.000 0.858 43 L CB 0.328 42.265 42.059 -0.203 0.000 1.120 43 L HN 0.865 nan 8.230 nan 0.000 0.474 44 H N -0.714 118.600 119.070 0.408 0.000 2.960 44 H HA 0.333 4.890 4.556 0.001 0.000 0.303 44 H C 0.238 175.653 175.328 0.146 0.000 1.412 44 H CA -0.950 55.213 56.048 0.191 0.000 1.227 44 H CB 0.471 30.306 29.762 0.123 0.000 1.912 44 H HN 0.302 nan 8.280 nan 0.000 0.583 45 E N 0.398 120.803 120.200 0.342 0.000 2.171 45 E HA -0.146 4.205 4.350 0.002 0.000 0.197 45 E C 2.046 178.770 176.600 0.207 0.000 0.997 45 E CA 1.546 58.069 56.400 0.204 0.000 0.810 45 E CB -0.686 29.081 29.700 0.112 0.000 0.738 45 E HN 0.857 nan 8.360 nan 0.000 0.467 46 G N 0.086 109.119 108.800 0.389 0.000 2.418 46 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 46 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 46 G C 1.232 176.111 174.900 -0.034 0.000 1.158 46 G CA 1.110 46.306 45.100 0.160 0.000 0.771 46 G HN 0.379 nan 8.290 nan 0.000 0.545 47 H N 0.154 119.199 119.070 -0.042 0.000 2.389 47 H HA 0.112 4.669 4.556 0.002 0.000 0.299 47 H C 2.560 177.869 175.328 -0.032 0.000 1.081 47 H CA 0.931 56.930 56.048 -0.082 0.000 1.345 47 H CB -0.105 29.550 29.762 -0.178 0.000 1.393 47 H HN 0.226 nan 8.280 nan 0.000 0.520 48 L N 0.018 121.305 121.223 0.106 0.000 2.191 48 L HA -0.124 4.217 4.340 0.002 0.000 0.212 48 L C 2.648 179.535 176.870 0.029 0.000 1.103 48 L CA 0.699 55.574 54.840 0.057 0.000 0.769 48 L CB -0.509 41.585 42.059 0.058 0.000 0.908 48 L HN 0.372 nan 8.230 nan 0.000 0.438 49 A N 0.426 123.270 122.820 0.040 0.000 1.930 49 A HA -0.116 4.205 4.320 0.002 0.000 0.217 49 A C 2.255 179.846 177.584 0.012 0.000 1.175 49 A CA 1.112 53.167 52.037 0.030 0.000 0.627 49 A CB -0.477 18.552 19.000 0.048 0.000 0.815 49 A HN 0.343 nan 8.150 nan 0.000 0.443 50 L N -0.577 120.658 121.223 0.020 0.000 2.046 50 L HA -0.151 4.190 4.340 0.002 0.000 0.208 50 L C 2.519 179.290 176.870 -0.164 0.000 1.077 50 L CA 1.111 55.948 54.840 -0.005 0.000 0.747 50 L CB -0.816 41.271 42.059 0.048 0.000 0.896 50 L HN 0.231 nan 8.230 nan 0.000 0.432 51 V N 0.157 120.007 119.914 -0.106 0.000 2.295 51 V HA -0.280 3.841 4.120 0.002 0.000 0.246 51 V C 2.647 178.638 176.094 -0.172 0.000 1.049 51 V CA 1.805 64.017 62.300 -0.146 0.000 1.024 51 V CB -0.615 31.172 31.823 -0.060 0.000 0.648 51 V HN 0.427 nan 8.190 nan 0.000 0.447 52 R N 0.091 120.529 120.500 -0.104 0.000 2.096 52 R HA -0.079 4.262 4.340 0.002 0.000 0.235 52 R C 2.412 178.642 176.300 -0.116 0.000 1.127 52 R CA 1.344 57.394 56.100 -0.083 0.000 0.968 52 R CB -0.579 29.701 30.300 -0.032 0.000 0.861 52 R HN 0.538 nan 8.270 nan 0.000 0.440 53 A N 1.346 124.079 122.820 -0.146 0.000 1.902 53 A HA -0.110 4.211 4.320 0.002 0.000 0.217 53 A C 2.370 179.746 177.584 -0.347 0.000 1.181 53 A CA 1.676 53.639 52.037 -0.124 0.000 0.623 53 A CB -0.607 18.408 19.000 0.025 0.000 0.818 53 A HN 0.389 nan 8.150 nan 0.000 0.443 54 A N -0.196 122.143 122.820 -0.801 0.000 1.873 54 A HA -0.130 4.191 4.320 0.002 0.000 0.215 54 A C 2.073 179.475 177.584 -0.303 0.000 1.186 54 A CA 2.214 53.706 52.037 -0.908 0.000 0.616 54 A CB -0.435 18.015 19.000 -0.917 0.000 0.823 54 A HN 0.453 nan 8.150 nan 0.000 0.442 55 K N 0.628 120.901 120.400 -0.212 0.000 2.103 55 K HA -0.192 4.129 4.320 0.002 0.000 0.207 55 K C 2.036 178.607 176.600 -0.049 0.000 1.048 55 K CA 1.814 58.044 56.287 -0.095 0.000 0.930 55 K CB -0.260 32.198 32.500 -0.071 0.000 0.716 55 K HN 0.624 nan 8.250 nan 0.000 0.444 56 R N -0.447 120.026 120.500 -0.046 0.000 2.280 56 R HA 0.069 4.410 4.340 0.002 0.000 0.207 56 R C -0.175 176.137 176.300 0.020 0.000 1.043 56 R CA 0.322 56.419 56.100 -0.005 0.000 1.006 56 R CB -0.339 29.965 30.300 0.006 0.000 0.885 56 R HN -0.119 nan 8.270 nan 0.000 0.467 57 V N 3.748 123.680 119.914 0.030 0.000 2.485 57 V HA 0.113 4.234 4.120 0.002 0.000 0.287 57 V C -1.997 174.122 176.094 0.041 0.000 1.022 57 V CA -1.570 60.767 62.300 0.063 0.000 1.067 57 V CB 0.693 32.584 31.823 0.112 0.000 0.967 57 V HN 0.167 nan 8.190 nan 0.000 0.479 58 P HA 0.099 nan 4.420 nan 0.000 0.260 58 P C 0.943 178.260 177.300 0.029 0.000 1.172 58 P CA 1.428 64.546 63.100 0.029 0.000 0.760 58 P CB 0.367 32.084 31.700 0.027 0.000 0.773 59 G N 2.163 110.979 108.800 0.026 0.000 2.179 59 G HA2 -0.251 3.710 3.960 0.002 0.000 0.257 59 G HA3 -0.251 3.710 3.960 0.002 0.000 0.257 59 G C 0.345 175.260 174.900 0.026 0.000 1.010 59 G CA 0.355 45.470 45.100 0.025 0.000 0.736 59 G HN 0.756 nan 8.290 nan 0.000 0.513 60 S N -1.604 114.113 115.700 0.028 0.000 2.617 60 S HA 0.719 5.190 4.470 0.002 0.000 0.269 60 S C 0.147 174.764 174.600 0.028 0.000 1.292 60 S CA -0.125 58.091 58.200 0.028 0.000 1.010 60 S CB 2.677 65.895 63.200 0.029 0.000 0.944 60 S HN 1.602 nan 8.310 nan 0.000 0.536 61 V N 2.204 122.132 119.914 0.023 0.000 2.540 61 V HA 0.622 4.743 4.120 0.002 0.000 0.302 61 V C -0.958 175.152 176.094 0.027 0.000 1.035 61 V CA -0.702 61.620 62.300 0.037 0.000 0.873 61 V CB 1.676 33.502 31.823 0.006 0.000 0.992 61 V HN 0.894 nan 8.190 nan 0.000 0.428 62 V N 7.155 127.090 119.914 0.035 0.000 2.394 62 V HA 0.495 4.616 4.120 0.002 0.000 0.282 62 V C -0.144 175.977 176.094 0.046 0.000 1.031 62 V CA -0.445 61.863 62.300 0.013 0.000 0.881 62 V CB 1.676 33.481 31.823 -0.030 0.000 0.982 62 V HN 0.679 nan 8.190 nan 0.000 0.451 63 V N 5.846 125.788 119.914 0.047 0.000 2.384 63 V HA 0.430 4.551 4.120 0.002 0.000 0.287 63 V C -0.178 175.965 176.094 0.081 0.000 1.020 63 V CA -0.536 61.812 62.300 0.081 0.000 0.850 63 V CB 1.841 33.705 31.823 0.068 0.000 0.987 63 V HN 0.604 nan 8.190 nan 0.000 0.436 64 V N 4.774 124.743 119.914 0.093 0.000 2.384 64 V HA 0.469 4.590 4.120 0.002 0.000 0.287 64 V C 0.356 176.524 176.094 0.123 0.000 1.020 64 V CA -0.379 61.965 62.300 0.074 0.000 0.850 64 V CB 2.054 33.897 31.823 0.034 0.000 0.987 64 V HN 0.992 nan 8.190 nan 0.000 0.436 65 S N 5.982 121.762 115.700 0.134 0.000 2.541 65 S HA 0.783 5.254 4.470 0.002 0.000 0.283 65 S C -0.659 173.983 174.600 0.070 0.000 1.196 65 S CA -0.637 57.653 58.200 0.150 0.000 1.062 65 S CB 1.360 64.687 63.200 0.213 0.000 1.009 65 S HN 0.510 nan 8.310 nan 0.000 0.502 66 I N 3.167 123.754 120.570 0.029 0.000 2.439 66 I HA 0.516 4.687 4.170 0.002 0.000 0.283 66 I C -1.436 174.744 176.117 0.105 0.000 1.023 66 I CA -0.455 60.870 61.300 0.042 0.000 1.100 66 I CB 1.415 39.424 38.000 0.015 0.000 1.238 66 I HN 0.723 nan 8.210 nan 0.000 0.445 67 F N 7.053 126.962 119.950 -0.068 0.000 2.722 67 F HA 0.380 4.908 4.527 0.001 0.000 0.336 67 F C -1.267 174.526 175.800 -0.012 0.000 1.216 67 F CA -0.741 57.217 58.000 -0.069 0.000 1.065 67 F CB 1.286 40.216 39.000 -0.117 0.000 1.325 67 F HN -0.007 nan 8.300 nan 0.000 0.524 68 V N 5.489 125.134 119.914 -0.449 0.000 2.352 68 V HA 0.106 4.227 4.120 0.002 0.000 0.253 68 V C 0.254 175.856 176.094 -0.820 0.000 1.083 68 V CA -0.443 61.575 62.300 -0.471 0.000 0.993 68 V CB 0.105 31.741 31.823 -0.311 0.000 1.111 68 V HN 0.664 nan 8.190 nan 0.000 0.490 69 N N 7.887 126.189 118.700 -0.663 0.000 2.416 69 N HA 0.138 4.879 4.740 0.002 0.000 0.271 69 N C -1.449 174.013 175.510 -0.079 0.000 1.245 69 N CA -1.595 51.147 53.050 -0.513 0.000 0.940 69 N CB 1.301 39.757 38.487 -0.051 0.000 1.175 69 N HN 0.224 nan 8.380 nan 0.000 0.483 70 P HA -0.161 nan 4.420 nan 0.000 0.219 70 P C 1.448 178.765 177.300 0.030 0.000 1.146 70 P CA 1.074 64.136 63.100 -0.063 0.000 0.808 70 P CB 0.099 31.718 31.700 -0.135 0.000 0.779 71 M N -0.071 119.491 119.600 -0.064 0.000 2.358 71 M HA -0.180 4.301 4.480 0.002 0.000 0.264 71 M C 1.676 177.971 176.300 -0.007 0.000 1.064 71 M CA 1.613 56.862 55.300 -0.084 0.000 1.093 71 M CB -0.296 32.229 32.600 -0.126 0.000 1.401 71 M HN -0.015 nan 8.290 nan 0.000 0.440 72 Q N -0.931 118.878 119.800 0.014 0.000 2.320 72 Q HA 0.109 4.450 4.340 0.002 0.000 0.201 72 Q C -0.714 175.209 176.000 -0.128 0.000 0.910 72 Q CA -0.127 55.601 55.803 -0.124 0.000 0.946 72 Q CB 0.003 28.565 28.738 -0.294 0.000 1.062 72 Q HN 0.296 nan 8.270 nan 0.000 0.503 73 F N 0.927 120.862 119.950 -0.025 0.000 2.443 73 F HA 0.606 5.134 4.527 0.002 0.000 0.335 73 F C 0.871 176.656 175.800 -0.025 0.000 1.104 73 F CA -0.754 57.234 58.000 -0.020 0.000 1.013 73 F CB 1.588 40.557 39.000 -0.053 0.000 1.136 73 F HN -0.004 nan 8.300 nan 0.000 0.470 74 G N 1.066 109.945 108.800 0.132 0.000 2.425 74 G HA2 0.537 4.498 3.960 0.002 0.000 0.302 74 G HA3 0.537 4.498 3.960 0.002 0.000 0.302 74 G C -0.479 174.466 174.900 0.075 0.000 1.159 74 G CA -0.671 44.471 45.100 0.070 0.000 0.865 74 G HN 0.959 nan 8.290 nan 0.000 0.515 75 A N -0.188 122.657 122.820 0.041 0.000 2.639 75 A HA 0.510 4.831 4.320 0.002 0.000 0.229 75 A C 1.293 178.894 177.584 0.029 0.000 1.062 75 A CA 1.547 53.599 52.037 0.026 0.000 0.761 75 A CB -0.356 18.651 19.000 0.012 0.000 0.988 75 A HN 2.676 nan 8.150 nan 0.000 0.510 76 G N -0.339 108.470 108.800 0.016 0.000 2.316 76 G HA2 0.446 4.407 3.960 0.002 0.000 0.349 76 G HA3 0.446 4.407 3.960 0.002 0.000 0.349 76 G C 0.397 175.299 174.900 0.003 0.000 1.274 76 G CA 0.058 45.165 45.100 0.012 0.000 1.018 76 G HN 1.836 nan 8.290 nan 0.000 0.486 77 G N -0.553 108.247 108.800 -0.001 0.000 3.523 77 G HA2 0.414 4.375 3.960 0.002 0.000 0.270 77 G HA3 0.414 4.375 3.960 0.002 0.000 0.270 77 G C 0.737 175.636 174.900 -0.001 0.000 1.134 77 G CA 1.169 46.260 45.100 -0.016 0.000 0.825 77 G HN 0.562 nan 8.290 nan 0.000 0.534 78 D N 0.678 121.109 120.400 0.051 0.000 2.097 78 D HA -0.136 4.505 4.640 0.002 0.000 0.197 78 D C 2.334 178.680 176.300 0.076 0.000 0.984 78 D CA 0.616 54.712 54.000 0.160 0.000 0.826 78 D CB 0.212 41.193 40.800 0.301 0.000 0.973 78 D HN 0.329 nan 8.370 nan 0.000 0.460 79 L N 1.754 122.865 121.223 -0.187 0.000 2.046 79 L HA -0.138 4.203 4.340 0.002 0.000 0.208 79 L C 1.488 178.146 176.870 -0.353 0.000 1.077 79 L CA 1.867 56.267 54.840 -0.733 0.000 0.747 79 L CB -0.555 41.141 42.059 -0.605 0.000 0.896 79 L HN -0.177 nan 8.230 nan 0.000 0.432 80 D N -0.161 120.137 120.400 -0.169 0.000 2.178 80 D HA -0.073 4.568 4.640 0.002 0.000 0.202 80 D C 2.050 178.327 176.300 -0.038 0.000 0.974 80 D CA 1.329 55.273 54.000 -0.093 0.000 0.841 80 D CB 0.026 40.788 40.800 -0.063 0.000 0.953 80 D HN 0.516 nan 8.370 nan 0.000 0.478 81 A N -0.075 122.736 122.820 -0.016 0.000 2.167 81 A HA -0.102 4.219 4.320 0.002 0.000 0.214 81 A C 0.738 178.369 177.584 0.079 0.000 1.151 81 A CA -0.102 51.938 52.037 0.005 0.000 0.735 81 A CB -0.557 18.422 19.000 -0.035 0.000 0.802 81 A HN 0.176 nan 8.150 nan 0.000 0.467 82 Y N 2.450 122.755 120.300 0.008 0.000 2.620 82 Y HA 0.215 4.766 4.550 0.001 0.000 0.330 82 Y C -1.867 174.091 175.900 0.098 0.000 1.186 82 Y CA -2.144 56.017 58.100 0.102 0.000 1.467 82 Y CB 0.440 38.930 38.460 0.050 0.000 1.262 82 Y HN 0.182 nan 8.280 nan 0.000 0.550 83 P HA 0.118 nan 4.420 nan 0.000 0.268 83 P C -1.346 175.940 177.300 -0.023 0.000 1.204 83 P CA 0.118 63.130 63.100 -0.146 0.000 0.768 83 P CB 0.682 32.251 31.700 -0.217 0.000 0.842 84 R N 1.711 122.228 120.500 0.028 0.000 2.451 84 R HA 0.481 4.822 4.340 0.002 0.000 0.307 84 R C -0.195 176.119 176.300 0.024 0.000 0.965 84 R CA -0.508 55.624 56.100 0.054 0.000 0.865 84 R CB 1.619 31.955 30.300 0.060 0.000 1.174 84 R HN 0.474 nan 8.270 nan 0.000 0.455 85 T N -1.243 113.322 114.554 0.018 0.000 3.658 85 T HA 0.202 4.553 4.350 0.002 0.000 0.245 85 T C -1.710 172.993 174.700 0.004 0.000 1.292 85 T CA -1.351 60.752 62.100 0.006 0.000 1.598 85 T CB 0.908 69.775 68.868 -0.002 0.000 0.861 85 T HN 0.246 nan 8.240 nan 0.000 0.663 86 P HA -0.157 nan 4.420 nan 0.000 0.216 86 P C 0.937 178.236 177.300 -0.000 0.000 1.153 86 P CA 1.279 64.382 63.100 0.006 0.000 0.858 86 P CB 0.276 31.983 31.700 0.011 0.000 0.789 87 D N 0.055 120.455 120.400 0.000 0.000 2.117 87 D HA -0.143 4.497 4.640 0.002 0.000 0.197 87 D C 1.594 177.892 176.300 -0.004 0.000 0.987 87 D CA 1.138 55.137 54.000 -0.002 0.000 0.829 87 D CB -0.431 40.369 40.800 -0.001 0.000 0.961 87 D HN 0.209 nan 8.370 nan 0.000 0.460 88 D N 0.980 121.378 120.400 -0.003 0.000 2.144 88 D HA -0.110 4.531 4.640 0.002 0.000 0.200 88 D C 1.562 177.858 176.300 -0.007 0.000 0.978 88 D CA 0.708 54.707 54.000 -0.003 0.000 0.833 88 D CB -0.221 40.579 40.800 0.000 0.000 0.961 88 D HN 0.163 nan 8.370 nan 0.000 0.470 89 D N 0.741 121.133 120.400 -0.014 0.000 2.092 89 D HA -0.111 4.530 4.640 0.002 0.000 0.193 89 D C 2.373 178.661 176.300 -0.020 0.000 0.994 89 D CA 0.546 54.529 54.000 -0.027 0.000 0.828 89 D CB -0.442 40.337 40.800 -0.036 0.000 0.963 89 D HN 0.237 nan 8.370 nan 0.000 0.450 90 L N 0.536 121.751 121.223 -0.013 0.000 2.141 90 L HA -0.091 4.250 4.340 0.002 0.000 0.209 90 L C 2.501 179.365 176.870 -0.010 0.000 1.094 90 L CA 0.862 55.696 54.840 -0.011 0.000 0.763 90 L CB -0.415 41.638 42.059 -0.011 0.000 0.908 90 L HN -0.025 nan 8.230 nan 0.000 0.437 91 A N -0.330 122.485 122.820 -0.008 0.000 1.902 91 A HA -0.219 4.102 4.320 0.002 0.000 0.217 91 A C 2.255 179.837 177.584 -0.005 0.000 1.181 91 A CA 1.343 53.377 52.037 -0.007 0.000 0.623 91 A CB -0.373 18.624 19.000 -0.005 0.000 0.818 91 A HN 0.456 nan 8.150 nan 0.000 0.443 92 Q N -0.456 119.342 119.800 -0.003 0.000 2.119 92 Q HA -0.071 4.270 4.340 0.002 0.000 0.201 92 Q C 2.087 178.086 176.000 -0.002 0.000 0.972 92 Q CA 1.245 57.048 55.803 0.001 0.000 0.847 92 Q CB -0.305 28.435 28.738 0.004 0.000 0.903 92 Q HN 0.692 nan 8.270 nan 0.000 0.433 93 L N 0.072 121.292 121.223 -0.006 0.000 2.093 93 L HA -0.153 4.188 4.340 0.002 0.000 0.208 93 L C 2.524 179.392 176.870 -0.003 0.000 1.085 93 L CA 1.018 55.855 54.840 -0.004 0.000 0.755 93 L CB -0.380 41.677 42.059 -0.003 0.000 0.904 93 L HN 0.168 nan 8.230 nan 0.000 0.435 94 R N 0.205 120.701 120.500 -0.006 0.000 2.081 94 R HA -0.119 4.222 4.340 0.002 0.000 0.235 94 R C 2.410 178.706 176.300 -0.007 0.000 1.131 94 R CA 1.361 57.456 56.100 -0.009 0.000 0.960 94 R CB -0.485 29.807 30.300 -0.013 0.000 0.856 94 R HN 0.327 nan 8.270 nan 0.000 0.436 95 A N 1.146 123.963 122.820 -0.005 0.000 2.019 95 A HA -0.132 4.189 4.320 0.002 0.000 0.219 95 A C 1.572 179.155 177.584 -0.002 0.000 1.164 95 A CA 1.232 53.267 52.037 -0.003 0.000 0.644 95 A CB -0.075 18.925 19.000 0.000 0.000 0.805 95 A HN 0.149 nan 8.150 nan 0.000 0.449 96 E N -1.238 118.961 120.200 -0.002 0.000 2.479 96 E HA 0.178 4.529 4.350 0.002 0.000 0.193 96 E C 1.197 177.794 176.600 -0.005 0.000 1.049 96 E CA 0.610 57.008 56.400 -0.004 0.000 0.870 96 E CB -0.186 29.510 29.700 -0.006 0.000 0.944 96 E HN 0.753 nan 8.360 nan 0.000 0.492 97 G N 1.252 110.051 108.800 -0.002 0.000 2.147 97 G HA2 -0.283 3.678 3.960 0.002 0.000 0.244 97 G HA3 -0.283 3.678 3.960 0.002 0.000 0.244 97 G C 0.435 175.341 174.900 0.010 0.000 1.005 97 G CA 0.411 45.512 45.100 0.001 0.000 0.713 97 G HN 0.177 nan 8.290 nan 0.000 0.515 98 V N 0.204 120.124 119.914 0.010 0.000 2.637 98 V HA 0.212 4.333 4.120 0.002 0.000 0.296 98 V C 1.422 177.545 176.094 0.048 0.000 1.046 98 V CA 0.887 63.202 62.300 0.025 0.000 1.066 98 V CB 1.394 33.227 31.823 0.017 0.000 0.968 98 V HN 0.530 nan 8.190 nan 0.000 0.483 99 E N 3.868 124.126 120.200 0.096 0.000 2.340 99 E HA 0.271 4.622 4.350 0.002 0.000 0.194 99 E C -0.164 176.565 176.600 0.214 0.000 0.996 99 E CA 0.474 56.967 56.400 0.155 0.000 0.869 99 E CB 0.518 30.388 29.700 0.284 0.000 0.835 99 E HN 0.596 nan 8.360 nan 0.000 0.493 100 I N 0.753 121.434 120.570 0.186 0.000 2.534 100 I HA 0.408 4.579 4.170 0.002 0.000 0.288 100 I C -1.070 175.137 176.117 0.149 0.000 1.077 100 I CA -0.935 60.488 61.300 0.205 0.000 1.051 100 I CB 2.112 40.275 38.000 0.271 0.000 1.234 100 I HN -0.143 nan 8.210 nan 0.000 0.425 101 A N 5.943 128.839 122.820 0.127 0.000 2.318 101 A HA 0.737 5.058 4.320 0.002 0.000 0.317 101 A C -1.357 176.372 177.584 0.241 0.000 1.159 101 A CA -0.353 51.763 52.037 0.131 0.000 0.799 101 A CB 1.054 20.087 19.000 0.054 0.000 1.194 101 A HN 0.530 nan 8.150 nan 0.000 0.479 102 F N 3.603 123.599 119.950 0.076 0.000 2.402 102 F HA 0.571 5.099 4.527 0.001 0.000 0.355 102 F C 0.361 176.195 175.800 0.057 0.000 1.123 102 F CA -0.844 57.208 58.000 0.086 0.000 1.021 102 F CB 1.718 40.760 39.000 0.069 0.000 1.160 102 F HN 0.456 nan 8.300 nan 0.000 0.451 103 T N 5.685 120.171 114.554 -0.113 0.000 3.401 103 T HA 0.434 4.785 4.350 0.002 0.000 0.341 103 T C -2.955 171.570 174.700 -0.291 0.000 1.674 103 T CA -1.830 60.152 62.100 -0.197 0.000 1.600 103 T CB 0.467 69.317 68.868 -0.029 0.000 0.974 103 T HN 0.383 nan 8.240 nan 0.000 0.672 104 P HA 0.240 nan 4.420 nan 0.000 0.274 104 P C 0.351 177.483 177.300 -0.281 0.000 1.237 104 P CA -0.033 62.745 63.100 -0.536 0.000 0.793 104 P CB 0.921 32.052 31.700 -0.948 0.000 0.977 105 T N -2.304 112.160 114.554 -0.149 0.000 2.874 105 T HA 0.181 4.532 4.350 0.002 0.000 0.281 105 T C 1.396 176.125 174.700 0.048 0.000 0.994 105 T CA -0.249 61.855 62.100 0.008 0.000 1.015 105 T CB -0.202 68.681 68.868 0.025 0.000 1.028 105 T HN 0.293 nan 8.240 nan 0.000 0.523 106 T N 1.381 116.090 114.554 0.258 0.000 2.788 106 T HA -0.041 4.310 4.350 0.002 0.000 0.268 106 T C 2.327 177.161 174.700 0.223 0.000 1.044 106 T CA 1.430 63.758 62.100 0.381 0.000 1.139 106 T CB -0.770 68.293 68.868 0.324 0.000 0.867 106 T HN 0.811 nan 8.240 nan 0.000 0.454 107 A N 1.166 124.062 122.820 0.125 0.000 1.969 107 A HA 0.224 4.545 4.320 0.002 0.000 0.218 107 A C 2.574 180.178 177.584 0.033 0.000 1.169 107 A CA 1.639 53.729 52.037 0.088 0.000 0.635 107 A CB -0.854 18.183 19.000 0.061 0.000 0.810 107 A HN 0.501 nan 8.150 nan 0.000 0.445 108 A N -1.116 121.693 122.820 -0.019 0.000 1.968 108 A HA 0.001 4.322 4.320 0.002 0.000 0.217 108 A C 2.098 179.600 177.584 -0.137 0.000 1.169 108 A CA 1.657 53.657 52.037 -0.060 0.000 0.638 108 A CB -0.338 18.625 19.000 -0.062 0.000 0.812 108 A HN 0.422 nan 8.150 nan 0.000 0.446 109 M N -2.221 117.231 119.600 -0.247 0.000 2.394 109 M HA 0.123 4.604 4.480 0.002 0.000 0.266 109 M C -0.026 175.919 176.300 -0.592 0.000 1.098 109 M CA 1.050 56.058 55.300 -0.488 0.000 1.149 109 M CB -0.609 31.511 32.600 -0.800 0.000 1.369 109 M HN 0.480 nan 8.290 nan 0.000 0.450 110 Y N 0.412 120.736 120.300 0.040 0.000 2.480 110 Y HA 0.245 4.796 4.550 0.001 0.000 0.356 110 Y C -1.422 174.502 175.900 0.041 0.000 0.922 110 Y CA -1.527 56.608 58.100 0.058 0.000 1.146 110 Y CB 0.077 38.593 38.460 0.095 0.000 1.185 110 Y HN 0.111 nan 8.280 nan 0.000 0.624 111 P HA -0.135 nan 4.420 nan 0.000 0.220 111 P C 0.158 177.507 177.300 0.081 0.000 1.148 111 P CA 1.525 64.670 63.100 0.075 0.000 0.803 111 P CB 0.556 32.275 31.700 0.032 0.000 0.782 112 D N -0.474 119.985 120.400 0.098 0.000 2.501 112 D HA 0.234 4.875 4.640 0.002 0.000 0.226 112 D C 1.278 177.639 176.300 0.102 0.000 1.198 112 D CA 0.316 54.365 54.000 0.083 0.000 0.830 112 D CB 0.802 41.640 40.800 0.063 0.000 1.014 112 D HN 0.110 nan 8.370 nan 0.000 0.496 113 G N 1.492 110.375 108.800 0.138 0.000 2.564 113 G HA2 -0.299 3.662 3.960 0.002 0.000 0.273 113 G HA3 -0.299 3.662 3.960 0.002 0.000 0.273 113 G C -0.153 174.823 174.900 0.126 0.000 1.242 113 G CA -0.553 44.611 45.100 0.107 0.000 0.951 113 G HN 0.297 nan 8.290 nan 0.000 0.564 114 L N 1.426 122.679 121.223 0.049 0.000 2.268 114 L HA 0.553 4.894 4.340 0.002 0.000 0.289 114 L C 1.305 178.213 176.870 0.064 0.000 1.064 114 L CA -0.286 54.588 54.840 0.056 0.000 0.824 114 L CB 1.243 43.300 42.059 -0.004 0.000 1.202 114 L HN 0.781 nan 8.230 nan 0.000 0.433 115 R N 1.313 121.865 120.500 0.086 0.000 2.076 115 R HA 0.310 4.651 4.340 0.002 0.000 0.125 115 R C -0.035 176.301 176.300 0.059 0.000 1.907 115 R CA -0.252 55.886 56.100 0.062 0.000 1.623 115 R CB 0.459 30.794 30.300 0.058 0.000 1.357 115 R HN 0.462 nan 8.270 nan 0.000 0.476 116 T N 1.839 116.428 114.554 0.058 0.000 2.851 116 T HA 0.269 4.620 4.350 0.002 0.000 0.298 116 T C -0.134 174.611 174.700 0.075 0.000 0.977 116 T CA -0.020 62.109 62.100 0.049 0.000 1.126 116 T CB 1.162 70.046 68.868 0.027 0.000 0.916 116 T HN 0.593 nan 8.240 nan 0.000 0.529 117 T N -1.082 113.519 114.554 0.077 0.000 2.812 117 T HA 0.643 4.994 4.350 0.002 0.000 0.294 117 T C -0.618 174.151 174.700 0.115 0.000 1.159 117 T CA -0.873 61.289 62.100 0.104 0.000 1.008 117 T CB 0.976 69.902 68.868 0.096 0.000 1.289 117 T HN 0.269 nan 8.240 nan 0.000 0.514 118 V N 1.956 121.955 119.914 0.142 0.000 2.439 118 V HA 0.540 4.661 4.120 0.002 0.000 0.282 118 V C -0.121 176.049 176.094 0.126 0.000 1.039 118 V CA -0.476 61.936 62.300 0.187 0.000 0.913 118 V CB 1.158 33.111 31.823 0.216 0.000 0.983 118 V HN 0.978 nan 8.190 nan 0.000 0.460 119 Q N 7.207 127.083 119.800 0.127 0.000 2.398 119 Q HA 0.475 4.816 4.340 0.002 0.000 0.251 119 Q C -2.529 173.492 176.000 0.035 0.000 0.999 119 Q CA -1.365 54.483 55.803 0.075 0.000 0.874 119 Q CB 1.326 30.107 28.738 0.072 0.000 1.215 119 Q HN 0.530 nan 8.270 nan 0.000 0.470 120 P HA 0.269 nan 4.420 nan 0.000 0.273 120 P C -0.029 177.241 177.300 -0.050 0.000 1.250 120 P CA -0.346 62.725 63.100 -0.048 0.000 0.793 120 P CB 0.614 32.297 31.700 -0.027 0.000 1.011 121 G N 0.920 109.665 108.800 -0.092 0.000 2.611 121 G HA2 0.178 4.139 3.960 0.002 0.000 0.273 121 G HA3 0.178 4.139 3.960 0.002 0.000 0.273 121 G C -1.433 173.430 174.900 -0.062 0.000 1.305 121 G CA -0.769 44.285 45.100 -0.076 0.000 1.010 121 G HN 0.354 nan 8.290 nan 0.000 0.509 122 P HA -0.123 nan 4.420 nan 0.000 0.221 122 P C 1.951 179.217 177.300 -0.056 0.000 1.145 122 P CA 0.412 63.487 63.100 -0.042 0.000 0.795 122 P CB 0.115 31.793 31.700 -0.036 0.000 0.775 123 L N 0.362 121.529 121.223 -0.093 0.000 2.187 123 L HA -0.062 4.279 4.340 0.002 0.000 0.213 123 L C 2.296 179.087 176.870 -0.132 0.000 1.100 123 L CA 1.760 56.524 54.840 -0.127 0.000 0.765 123 L CB -1.450 40.499 42.059 -0.182 0.000 0.904 123 L HN -0.079 nan 8.230 nan 0.000 0.437 124 A N -0.742 122.016 122.820 -0.102 0.000 2.125 124 A HA 0.080 4.401 4.320 0.002 0.000 0.219 124 A C 2.209 179.888 177.584 0.158 0.000 1.156 124 A CA 1.232 53.286 52.037 0.028 0.000 0.671 124 A CB -0.821 18.230 19.000 0.085 0.000 0.794 124 A HN 0.544 nan 8.150 nan 0.000 0.459 125 A N -0.682 122.177 122.820 0.065 0.000 2.275 125 A HA 0.298 4.619 4.320 0.002 0.000 0.212 125 A C 0.598 178.209 177.584 0.046 0.000 1.201 125 A CA -0.107 51.970 52.037 0.066 0.000 0.843 125 A CB 0.032 19.051 19.000 0.032 0.000 0.873 125 A HN 0.583 nan 8.150 nan 0.000 0.492 126 E N -1.102 119.114 120.200 0.027 0.000 2.264 126 E HA 0.621 4.972 4.350 0.002 0.000 0.260 126 E C 0.167 176.752 176.600 -0.026 0.000 0.961 126 E CA -0.851 55.535 56.400 -0.023 0.000 0.834 126 E CB 1.142 30.802 29.700 -0.068 0.000 1.230 126 E HN 0.146 nan 8.360 nan 0.000 0.412 127 L N -0.200 120.925 121.223 -0.162 0.000 5.154 127 L HA -0.425 3.916 4.340 0.002 0.000 0.053 127 L C 1.765 178.653 176.870 0.030 0.000 3.137 127 L CA 1.444 56.076 54.840 -0.346 0.000 1.466 127 L CB -1.129 40.715 42.059 -0.359 0.000 2.980 127 L HN 0.632 nan 8.230 nan 0.000 0.938 128 E N 0.478 120.815 120.200 0.229 0.000 2.204 128 E HA -0.121 4.230 4.350 0.002 0.000 0.195 128 E C 1.871 178.586 176.600 0.192 0.000 0.990 128 E CA 1.478 58.044 56.400 0.277 0.000 0.821 128 E CB -0.354 29.546 29.700 0.333 0.000 0.750 128 E HN 0.746 nan 8.360 nan 0.000 0.477 129 G N 0.437 109.421 108.800 0.307 0.000 2.623 129 G HA2 -0.054 3.907 3.960 0.002 0.000 0.214 129 G HA3 -0.054 3.907 3.960 0.002 0.000 0.214 129 G C 1.564 176.535 174.900 0.118 0.000 1.138 129 G CA 0.568 45.811 45.100 0.238 0.000 0.794 129 G HN 0.361 nan 8.290 nan 0.000 0.535 130 G N 2.140 110.993 108.800 0.088 0.000 2.553 130 G HA2 -0.193 3.768 3.960 0.002 0.000 0.218 130 G HA3 -0.193 3.768 3.960 0.002 0.000 0.218 130 G C 0.489 175.417 174.900 0.047 0.000 1.195 130 G CA 1.369 46.501 45.100 0.054 0.000 0.779 130 G HN 0.497 nan 8.290 nan 0.000 0.577 131 P HA 0.126 nan 4.420 nan 0.000 0.251 131 P C 0.042 177.349 177.300 0.011 0.000 1.223 131 P CA 0.334 63.450 63.100 0.027 0.000 0.796 131 P CB 0.407 32.125 31.700 0.029 0.000 1.068 132 R N 1.022 121.528 120.500 0.010 0.000 2.681 132 R HA 0.247 4.588 4.340 0.002 0.000 0.277 132 R C -1.887 174.432 176.300 0.031 0.000 1.563 132 R CA -1.437 54.658 56.100 -0.007 0.000 1.673 132 R CB 0.621 30.870 30.300 -0.086 0.000 1.258 132 R HN 0.033 nan 8.270 nan 0.000 0.650 133 P HA -0.211 nan 4.420 nan 0.000 0.220 133 P C 0.878 178.214 177.300 0.060 0.000 1.144 133 P CA 1.514 64.648 63.100 0.057 0.000 0.800 133 P CB 0.323 32.047 31.700 0.040 0.000 0.772 134 T N -6.131 108.448 114.554 0.040 0.000 3.054 134 T HA 0.058 4.409 4.350 0.002 0.000 0.255 134 T C 1.663 176.361 174.700 -0.003 0.000 1.035 134 T CA 0.021 62.137 62.100 0.027 0.000 0.941 134 T CB -0.948 67.929 68.868 0.016 0.000 1.026 134 T HN 0.046 nan 8.240 nan 0.000 0.533 135 H N 1.295 120.281 119.070 -0.140 0.000 2.289 135 H HA -0.015 4.542 4.556 0.001 0.000 0.296 135 H C 1.326 176.471 175.328 -0.304 0.000 1.091 135 H CA 1.864 57.732 56.048 -0.301 0.000 1.274 135 H CB -0.728 28.726 29.762 -0.513 0.000 1.364 135 H HN 0.480 nan 8.280 nan 0.000 0.490 136 F N -0.149 119.677 119.950 -0.206 0.000 2.325 136 F HA 0.027 4.555 4.527 0.002 0.000 0.299 136 F C 2.716 178.416 175.800 -0.167 0.000 1.090 136 F CA 0.494 58.341 58.000 -0.255 0.000 1.392 136 F CB -0.255 38.679 39.000 -0.110 0.000 1.053 136 F HN 0.349 nan 8.300 nan 0.000 0.521 137 A N 0.412 123.262 122.820 0.049 0.000 1.933 137 A HA -0.066 4.255 4.320 0.002 0.000 0.218 137 A C 2.524 180.119 177.584 0.019 0.000 1.175 137 A CA 1.694 53.757 52.037 0.044 0.000 0.628 137 A CB -1.500 17.527 19.000 0.045 0.000 0.814 137 A HN 0.388 nan 8.150 nan 0.000 0.444 138 G N -0.502 108.268 108.800 -0.050 0.000 2.418 138 G HA2 -0.111 3.850 3.960 0.002 0.000 0.217 138 G HA3 -0.111 3.850 3.960 0.002 0.000 0.217 138 G C 1.513 176.400 174.900 -0.021 0.000 1.158 138 G CA 1.279 46.356 45.100 -0.038 0.000 0.771 138 G HN 0.310 nan 8.290 nan 0.000 0.545 139 V N 1.041 120.874 119.914 -0.135 0.000 2.270 139 V HA -0.104 4.017 4.120 0.002 0.000 0.245 139 V C 2.903 179.023 176.094 0.044 0.000 1.043 139 V CA 1.436 63.698 62.300 -0.062 0.000 1.014 139 V CB -0.488 31.274 31.823 -0.102 0.000 0.645 139 V HN 0.325 nan 8.190 nan 0.000 0.447 140 L N -0.347 120.901 121.223 0.041 0.000 2.131 140 L HA -0.157 4.184 4.340 0.002 0.000 0.210 140 L C 2.598 179.532 176.870 0.107 0.000 1.092 140 L CA 1.802 56.673 54.840 0.050 0.000 0.759 140 L CB -1.097 40.971 42.059 0.015 0.000 0.903 140 L HN 0.391 nan 8.230 nan 0.000 0.435 141 T N -0.573 114.057 114.554 0.126 0.000 2.708 141 T HA -0.177 4.174 4.350 0.002 0.000 0.266 141 T C 1.933 176.741 174.700 0.180 0.000 1.037 141 T CA 1.334 63.533 62.100 0.166 0.000 1.146 141 T CB -0.218 68.764 68.868 0.191 0.000 0.865 141 T HN 0.104 nan 8.240 nan 0.000 0.435 142 V N 1.150 121.190 119.914 0.211 0.000 2.427 142 V HA -0.106 4.015 4.120 0.002 0.000 0.248 142 V C 2.471 178.680 176.094 0.191 0.000 1.051 142 V CA 1.309 63.745 62.300 0.227 0.000 1.048 142 V CB -0.336 31.685 31.823 0.331 0.000 0.666 142 V HN 0.321 nan 8.190 nan 0.000 0.456 143 V N -0.118 119.910 119.914 0.189 0.000 2.427 143 V HA -0.196 3.925 4.120 0.002 0.000 0.248 143 V C 2.395 178.592 176.094 0.170 0.000 1.051 143 V CA 2.021 64.448 62.300 0.211 0.000 1.048 143 V CB -0.540 31.416 31.823 0.223 0.000 0.666 143 V HN 0.590 nan 8.190 nan 0.000 0.456 144 L N 0.331 121.644 121.223 0.149 0.000 2.042 144 L HA -0.184 4.157 4.340 0.002 0.000 0.210 144 L C 2.356 179.290 176.870 0.105 0.000 1.076 144 L CA 2.028 56.953 54.840 0.142 0.000 0.749 144 L CB -0.708 41.457 42.059 0.176 0.000 0.893 144 L HN 0.209 nan 8.230 nan 0.000 0.432 145 K N -0.721 119.734 120.400 0.092 0.000 2.026 145 K HA -0.132 4.189 4.320 0.002 0.000 0.208 145 K C 2.088 178.726 176.600 0.063 0.000 1.048 145 K CA 1.752 58.068 56.287 0.048 0.000 0.929 145 K CB -0.351 32.150 32.500 0.002 0.000 0.713 145 K HN 0.328 nan 8.250 nan 0.000 0.439 146 L N 0.846 122.135 121.223 0.110 0.000 2.083 146 L HA -0.201 4.140 4.340 0.002 0.000 0.209 146 L C 2.274 179.201 176.870 0.095 0.000 1.083 146 L CA 1.079 56.007 54.840 0.146 0.000 0.752 146 L CB -0.406 41.770 42.059 0.195 0.000 0.899 146 L HN 0.191 nan 8.230 nan 0.000 0.433 147 L N -0.924 120.358 121.223 0.098 0.000 2.093 147 L HA -0.191 4.150 4.340 0.002 0.000 0.208 147 L C 2.763 179.652 176.870 0.030 0.000 1.085 147 L CA 0.837 55.720 54.840 0.073 0.000 0.755 147 L CB -0.420 41.695 42.059 0.094 0.000 0.904 147 L HN 0.343 nan 8.230 nan 0.000 0.435 148 Q N -0.283 119.531 119.800 0.024 0.000 2.172 148 Q HA -0.050 4.291 4.340 0.002 0.000 0.200 148 Q C 2.274 178.249 176.000 -0.042 0.000 0.964 148 Q CA 1.307 57.105 55.803 -0.008 0.000 0.855 148 Q CB -0.031 28.703 28.738 -0.008 0.000 0.918 148 Q HN 0.548 nan 8.270 nan 0.000 0.444 149 I N -0.308 120.233 120.570 -0.049 0.000 2.193 149 I HA -0.195 3.976 4.170 0.002 0.000 0.240 149 I C 2.074 178.089 176.117 -0.170 0.000 1.084 149 I CA 0.834 62.062 61.300 -0.120 0.000 1.365 149 I CB -0.041 37.879 38.000 -0.133 0.000 1.064 149 I HN -0.061 nan 8.210 nan 0.000 0.410 150 V N -0.675 119.159 119.914 -0.134 0.000 2.878 150 V HA 0.038 4.159 4.120 0.002 0.000 0.250 150 V C 0.936 176.979 176.094 -0.085 0.000 1.075 150 V CA 0.255 62.473 62.300 -0.136 0.000 1.096 150 V CB -0.557 31.215 31.823 -0.084 0.000 0.724 150 V HN 0.395 nan 8.190 nan 0.000 0.467 151 R N -0.282 120.189 120.500 -0.049 0.000 3.251 151 R HA -0.139 4.202 4.340 0.002 0.000 0.249 151 R C -2.305 173.982 176.300 -0.021 0.000 0.949 151 R CA 0.571 56.652 56.100 -0.032 0.000 0.645 151 R CB -2.077 28.194 30.300 -0.048 0.000 1.065 151 R HN 0.450 nan 8.270 nan 0.000 0.452 152 P HA 0.085 nan 4.420 nan 0.000 0.274 152 P C 0.312 177.625 177.300 0.022 0.000 1.237 152 P CA -0.289 62.822 63.100 0.019 0.000 0.793 152 P CB 0.696 32.426 31.700 0.051 0.000 0.977 153 D N 0.783 121.200 120.400 0.029 0.000 2.194 153 D HA -0.002 4.639 4.640 0.002 0.000 0.204 153 D C 0.604 176.914 176.300 0.017 0.000 0.964 153 D CA 1.239 55.253 54.000 0.023 0.000 0.846 153 D CB 0.484 41.301 40.800 0.028 0.000 0.962 153 D HN 0.404 nan 8.370 nan 0.000 0.490 154 R N -0.166 120.357 120.500 0.039 0.000 2.698 154 R HA 0.578 4.919 4.340 0.002 0.000 0.275 154 R C -1.314 174.968 176.300 -0.030 0.000 1.001 154 R CA -0.649 55.421 56.100 -0.051 0.000 0.896 154 R CB 3.233 33.468 30.300 -0.109 0.000 1.218 154 R HN -0.175 nan 8.270 nan 0.000 0.462 155 V N 3.158 122.965 119.914 -0.179 0.000 2.656 155 V HA 0.603 4.724 4.120 0.002 0.000 0.307 155 V C -1.616 174.287 176.094 -0.318 0.000 1.051 155 V CA -0.667 61.589 62.300 -0.073 0.000 0.893 155 V CB 1.573 33.436 31.823 0.066 0.000 0.999 155 V HN 0.564 nan 8.190 nan 0.000 0.426 156 F N 6.605 126.443 119.950 -0.187 0.000 2.436 156 F HA 0.732 5.260 4.527 0.001 0.000 0.340 156 F C -0.305 175.247 175.800 -0.413 0.000 1.113 156 F CA -0.636 57.269 58.000 -0.158 0.000 1.022 156 F CB 1.561 40.506 39.000 -0.093 0.000 1.128 156 F HN 0.336 nan 8.300 nan 0.000 0.466 157 F N 0.326 120.364 119.950 0.147 0.000 2.576 157 F HA 0.667 5.195 4.527 0.001 0.000 0.313 157 F C 0.517 176.386 175.800 0.116 0.000 1.078 157 F CA -1.188 56.884 58.000 0.119 0.000 0.921 157 F CB 2.038 41.072 39.000 0.056 0.000 1.232 157 F HN 0.546 nan 8.300 nan 0.000 0.459 158 G N 0.797 109.777 108.800 0.300 0.000 2.420 158 G HA2 0.272 4.233 3.960 0.002 0.000 0.284 158 G HA3 0.272 4.233 3.960 0.002 0.000 0.284 158 G C 0.279 175.305 174.900 0.210 0.000 1.177 158 G CA -0.353 44.874 45.100 0.211 0.000 0.841 158 G HN 0.832 nan 8.290 nan 0.000 0.527 159 E N 0.723 121.037 120.200 0.191 0.000 2.338 159 E HA -0.127 4.224 4.350 0.002 0.000 0.197 159 E C 2.101 178.843 176.600 0.237 0.000 1.007 159 E CA 0.456 56.998 56.400 0.237 0.000 0.849 159 E CB 0.176 30.009 29.700 0.222 0.000 0.774 159 E HN 0.649 nan 8.360 nan 0.000 0.506 160 K N 1.178 121.683 120.400 0.176 0.000 2.074 160 K HA -0.148 4.173 4.320 0.002 0.000 0.209 160 K C 0.272 176.985 176.600 0.188 0.000 1.048 160 K CA 1.172 57.551 56.287 0.153 0.000 0.926 160 K CB 0.130 32.702 32.500 0.120 0.000 0.713 160 K HN -0.001 nan 8.250 nan 0.000 0.444 161 D N 0.571 121.093 120.400 0.204 0.000 2.639 161 D HA -0.022 4.619 4.640 0.002 0.000 0.233 161 D C 0.174 176.594 176.300 0.201 0.000 1.161 161 D CA -0.087 54.044 54.000 0.218 0.000 1.003 161 D CB 0.373 41.309 40.800 0.227 0.000 1.034 161 D HN 0.231 nan 8.370 nan 0.000 0.514 162 Y N 1.892 122.246 120.300 0.091 0.000 2.181 162 Y HA -0.273 4.278 4.550 0.001 0.000 0.288 162 Y C 2.507 178.403 175.900 -0.006 0.000 1.146 162 Y CA 1.869 59.996 58.100 0.044 0.000 1.164 162 Y CB 0.250 38.735 38.460 0.041 0.000 0.982 162 Y HN 0.223 nan 8.280 nan 0.000 0.515 163 Q N -0.040 119.813 119.800 0.088 0.000 2.124 163 Q HA -0.306 4.035 4.340 0.002 0.000 0.202 163 Q C 2.379 178.195 176.000 -0.307 0.000 0.977 163 Q CA 1.918 57.649 55.803 -0.120 0.000 0.850 163 Q CB -0.263 28.450 28.738 -0.042 0.000 0.901 163 Q HN 0.709 nan 8.270 nan 0.000 0.429 164 Q N 0.006 119.752 119.800 -0.091 0.000 2.084 164 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 164 Q C 2.135 177.956 176.000 -0.299 0.000 0.978 164 Q CA 1.479 57.230 55.803 -0.087 0.000 0.844 164 Q CB -0.199 28.649 28.738 0.184 0.000 0.898 164 Q HN 0.465 nan 8.270 nan 0.000 0.426 165 L N 0.246 121.296 121.223 -0.288 0.000 2.042 165 L HA -0.141 4.200 4.340 0.002 0.000 0.210 165 L C 2.158 178.779 176.870 -0.416 0.000 1.076 165 L CA 1.550 56.171 54.840 -0.366 0.000 0.749 165 L CB -0.674 41.224 42.059 -0.268 0.000 0.893 165 L HN 0.148 nan 8.230 nan 0.000 0.432 166 V N -0.308 119.317 119.914 -0.481 0.000 2.343 166 V HA -0.299 3.822 4.120 0.002 0.000 0.247 166 V C 2.609 178.495 176.094 -0.346 0.000 1.051 166 V CA 2.037 64.088 62.300 -0.416 0.000 1.036 166 V CB -0.579 30.996 31.823 -0.412 0.000 0.654 166 V HN 0.457 nan 8.190 nan 0.000 0.451 167 L N -0.799 120.190 121.223 -0.390 0.000 2.083 167 L HA -0.162 4.179 4.340 0.002 0.000 0.209 167 L C 2.302 178.981 176.870 -0.320 0.000 1.083 167 L CA 1.554 56.174 54.840 -0.367 0.000 0.752 167 L CB -0.429 41.347 42.059 -0.471 0.000 0.899 167 L HN 0.270 nan 8.230 nan 0.000 0.433 168 I N -0.716 119.635 120.570 -0.365 0.000 2.315 168 I HA -0.248 3.923 4.170 0.002 0.000 0.248 168 I C 2.648 178.612 176.117 -0.255 0.000 1.117 168 I CA 1.064 62.153 61.300 -0.352 0.000 1.404 168 I CB -0.221 37.405 38.000 -0.623 0.000 1.071 168 I HN 0.163 nan 8.210 nan 0.000 0.419 169 R N 0.323 120.674 120.500 -0.248 0.000 2.092 169 R HA -0.165 4.176 4.340 0.002 0.000 0.231 169 R C 2.289 178.483 176.300 -0.176 0.000 1.119 169 R CA 1.208 57.200 56.100 -0.180 0.000 0.970 169 R CB -0.253 29.943 30.300 -0.174 0.000 0.864 169 R HN 0.486 nan 8.270 nan 0.000 0.440 170 Q N 0.418 120.091 119.800 -0.211 0.000 2.084 170 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 170 Q C 2.211 178.052 176.000 -0.266 0.000 0.978 170 Q CA 1.218 56.891 55.803 -0.215 0.000 0.844 170 Q CB -0.194 28.408 28.738 -0.226 0.000 0.898 170 Q HN 0.210 nan 8.270 nan 0.000 0.426 171 L N 0.342 121.391 121.223 -0.290 0.000 2.012 171 L HA -0.187 4.154 4.340 0.002 0.000 0.210 171 L C 2.165 178.884 176.870 -0.251 0.000 1.073 171 L CA 1.518 56.138 54.840 -0.366 0.000 0.748 171 L CB -0.488 41.432 42.059 -0.232 0.000 0.891 171 L HN -0.023 nan 8.230 nan 0.000 0.431 172 V N 0.063 119.896 119.914 -0.134 0.000 2.343 172 V HA -0.287 3.834 4.120 0.002 0.000 0.247 172 V C 2.777 178.844 176.094 -0.045 0.000 1.051 172 V CA 1.720 63.990 62.300 -0.050 0.000 1.036 172 V CB -1.266 30.533 31.823 -0.039 0.000 0.654 172 V HN 0.643 nan 8.190 nan 0.000 0.451 173 A N -0.131 122.638 122.820 -0.084 0.000 1.873 173 A HA -0.215 4.106 4.320 0.002 0.000 0.215 173 A C 1.969 179.523 177.584 -0.051 0.000 1.186 173 A CA 1.894 53.894 52.037 -0.061 0.000 0.616 173 A CB -0.618 18.336 19.000 -0.077 0.000 0.823 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 D N -0.809 119.515 120.400 -0.128 0.000 2.178 174 D HA -0.064 4.577 4.640 0.002 0.000 0.202 174 D C 1.089 177.443 176.300 0.090 0.000 0.974 174 D CA 0.984 54.911 54.000 -0.122 0.000 0.841 174 D CB -0.302 40.301 40.800 -0.328 0.000 0.953 174 D HN 0.635 nan 8.370 nan 0.000 0.478 175 F N -0.313 119.625 119.950 -0.021 0.000 2.641 175 F HA 0.125 4.653 4.527 0.002 0.000 0.302 175 F C 0.018 175.810 175.800 -0.014 0.000 1.098 175 F CA -0.691 57.300 58.000 -0.014 0.000 1.318 175 F CB -0.174 38.820 39.000 -0.011 0.000 1.035 175 F HN -0.200 nan 8.300 nan 0.000 0.551 176 N N 1.159 119.948 118.700 0.149 0.000 2.735 176 N HA -0.205 4.536 4.740 0.002 0.000 0.248 176 N C -0.672 174.879 175.510 0.068 0.000 1.083 176 N CA 0.224 53.321 53.050 0.078 0.000 0.703 176 N CB -1.686 36.837 38.487 0.061 0.000 1.005 176 N HN 0.269 nan 8.380 nan 0.000 0.550 177 L N -0.049 121.223 121.223 0.081 0.000 2.416 177 L HA 0.129 4.470 4.340 0.002 0.000 0.272 177 L C 0.876 177.766 176.870 0.033 0.000 1.161 177 L CA 0.021 54.899 54.840 0.064 0.000 0.845 177 L CB 0.376 42.483 42.059 0.080 0.000 1.119 177 L HN 0.114 nan 8.230 nan 0.000 0.464 178 D N 3.495 123.910 120.400 0.024 0.000 2.631 178 D HA 0.320 4.961 4.640 0.002 0.000 0.227 178 D C -0.908 175.397 176.300 0.009 0.000 1.146 178 D CA 0.141 54.148 54.000 0.011 0.000 1.009 178 D CB 0.402 41.206 40.800 0.006 0.000 1.057 178 D HN 0.173 nan 8.370 nan 0.000 0.509 179 V N 1.025 120.943 119.914 0.008 0.000 3.048 179 V HA 0.762 4.883 4.120 0.002 0.000 0.303 179 V C -1.370 174.716 176.094 -0.013 0.000 1.214 179 V CA -0.756 61.546 62.300 0.003 0.000 0.984 179 V CB 2.011 33.847 31.823 0.022 0.000 1.054 179 V HN 0.357 nan 8.190 nan 0.000 0.430 180 A N 4.940 127.739 122.820 -0.036 0.000 2.290 180 A HA 0.777 5.098 4.320 0.002 0.000 0.310 180 A C -0.674 176.848 177.584 -0.104 0.000 1.202 180 A CA -0.439 51.560 52.037 -0.064 0.000 0.837 180 A CB 1.229 20.185 19.000 -0.073 0.000 1.139 180 A HN 1.098 nan 8.150 nan 0.000 0.509 181 V N 3.575 123.439 119.914 -0.083 0.000 2.406 181 V HA 0.314 4.435 4.120 0.002 0.000 0.272 181 V C -0.138 175.877 176.094 -0.132 0.000 1.043 181 V CA -0.309 61.949 62.300 -0.069 0.000 0.915 181 V CB 1.201 33.011 31.823 -0.021 0.000 0.988 181 V HN 0.585 nan 8.190 nan 0.000 0.466 182 V N 4.498 124.262 119.914 -0.250 0.000 2.357 182 V HA 0.620 4.741 4.120 0.002 0.000 0.284 182 V C 0.758 176.814 176.094 -0.065 0.000 1.018 182 V CA -0.401 61.739 62.300 -0.267 0.000 0.841 182 V CB 1.565 32.969 31.823 -0.698 0.000 0.991 182 V HN 0.938 nan 8.190 nan 0.000 0.437 183 G N 3.675 112.489 108.800 0.024 0.000 2.356 183 G HA2 0.551 4.512 3.960 0.002 0.000 0.298 183 G HA3 0.551 4.512 3.960 0.002 0.000 0.298 183 G C -0.795 174.183 174.900 0.130 0.000 1.145 183 G CA -0.299 44.862 45.100 0.101 0.000 0.850 183 G HN 0.536 nan 8.290 nan 0.000 0.487 184 V N 4.450 124.464 119.914 0.166 0.000 2.495 184 V HA 0.314 4.435 4.120 0.002 0.000 0.298 184 V C -2.002 174.171 176.094 0.132 0.000 1.031 184 V CA -1.614 60.781 62.300 0.159 0.000 0.871 184 V CB 2.197 34.133 31.823 0.188 0.000 0.988 184 V HN 0.592 nan 8.190 nan 0.000 0.432 185 P HA 0.055 nan 4.420 nan 0.000 0.266 185 P C 0.042 177.393 177.300 0.084 0.000 1.193 185 P CA 0.192 63.346 63.100 0.090 0.000 0.770 185 P CB 0.184 31.925 31.700 0.069 0.000 0.836 186 T N 2.260 116.861 114.554 0.079 0.000 2.902 186 T HA 0.114 4.465 4.350 0.002 0.000 0.301 186 T C 0.307 175.034 174.700 0.046 0.000 1.012 186 T CA -0.088 62.052 62.100 0.067 0.000 1.151 186 T CB -0.072 68.832 68.868 0.060 0.000 0.946 186 T HN 0.041 nan 8.240 nan 0.000 0.542 187 V N 5.910 125.849 119.914 0.042 0.000 2.498 187 V HA 0.416 4.537 4.120 0.002 0.000 0.279 187 V C 0.561 176.657 176.094 0.002 0.000 1.048 187 V CA -0.444 61.873 62.300 0.028 0.000 0.967 187 V CB 0.889 32.737 31.823 0.041 0.000 0.988 187 V HN 0.744 nan 8.190 nan 0.000 0.473 188 R N 2.540 123.038 120.500 -0.002 0.000 2.854 188 R HA 0.526 4.867 4.340 0.002 0.000 0.271 188 R C -0.655 175.631 176.300 -0.022 0.000 0.994 188 R CA -0.980 55.109 56.100 -0.017 0.000 0.945 188 R CB 1.891 32.186 30.300 -0.007 0.000 1.194 188 R HN 0.604 nan 8.270 nan 0.000 0.476 189 E N 0.620 120.800 120.200 -0.033 0.000 2.391 189 E HA 0.052 4.403 4.350 0.002 0.000 0.255 189 E C 0.923 177.511 176.600 -0.019 0.000 1.187 189 E CA 0.159 56.540 56.400 -0.031 0.000 0.941 189 E CB 0.710 30.386 29.700 -0.040 0.000 1.010 189 E HN 0.758 nan 8.360 nan 0.000 0.458 190 A N 1.689 124.499 122.820 -0.016 0.000 1.948 190 A HA -0.234 4.087 4.320 0.002 0.000 0.220 190 A C 1.357 178.934 177.584 -0.012 0.000 1.177 190 A CA 2.280 54.310 52.037 -0.012 0.000 0.636 190 A CB -0.494 18.500 19.000 -0.011 0.000 0.815 190 A HN 0.612 nan 8.150 nan 0.000 0.449 191 D N -2.772 117.619 120.400 -0.015 0.000 2.340 191 D HA 0.293 4.934 4.640 0.002 0.000 0.220 191 D C 1.164 177.456 176.300 -0.013 0.000 1.039 191 D CA 1.126 55.117 54.000 -0.014 0.000 0.866 191 D CB -0.309 40.482 40.800 -0.015 0.000 0.913 191 D HN 0.813 nan 8.370 nan 0.000 0.523 192 G N 0.022 108.814 108.800 -0.013 0.000 2.253 192 G HA2 -0.238 3.723 3.960 0.002 0.000 0.209 192 G HA3 -0.238 3.723 3.960 0.002 0.000 0.209 192 G C -0.000 174.891 174.900 -0.015 0.000 0.997 192 G CA -0.093 45.001 45.100 -0.010 0.000 0.640 192 G HN 0.425 nan 8.290 nan 0.000 0.496 193 L N 2.545 123.755 121.223 -0.022 0.000 2.628 193 L HA 0.602 4.943 4.340 0.002 0.000 0.274 193 L C 1.065 177.912 176.870 -0.038 0.000 1.209 193 L CA 0.388 55.211 54.840 -0.030 0.000 0.930 193 L CB 0.148 42.184 42.059 -0.038 0.000 1.183 193 L HN 1.035 nan 8.230 nan 0.000 0.492 194 A N 6.987 129.788 122.820 -0.031 0.000 2.524 194 A HA 0.241 4.562 4.320 0.002 0.000 0.250 194 A C 0.459 177.995 177.584 -0.080 0.000 1.078 194 A CA -0.290 51.727 52.037 -0.034 0.000 0.761 194 A CB -0.252 18.743 19.000 -0.008 0.000 1.012 194 A HN 0.846 nan 8.150 nan 0.000 0.500 195 M N 2.295 121.819 119.600 -0.125 0.000 2.245 195 M HA 0.291 4.772 4.480 0.002 0.000 0.344 195 M C 0.538 176.634 176.300 -0.339 0.000 1.170 195 M CA 0.800 55.922 55.300 -0.297 0.000 1.135 195 M CB 0.703 33.064 32.600 -0.398 0.000 1.574 195 M HN 0.788 nan 8.290 nan 0.000 0.452 196 S N 0.483 115.938 115.700 -0.407 0.000 2.543 196 S HA 0.284 4.755 4.470 0.002 0.000 0.274 196 S C 0.279 174.837 174.600 -0.069 0.000 1.149 196 S CA -0.797 57.334 58.200 -0.116 0.000 0.866 196 S CB 1.597 64.785 63.200 -0.020 0.000 1.111 196 S HN 0.683 nan 8.310 nan 0.000 0.457 197 S N 2.520 118.324 115.700 0.173 0.000 2.447 197 S HA -0.086 4.385 4.470 0.002 0.000 0.233 197 S C 1.858 176.375 174.600 -0.138 0.000 1.006 197 S CA 1.116 59.365 58.200 0.081 0.000 0.957 197 S CB -0.310 62.953 63.200 0.105 0.000 0.773 197 S HN 0.759 nan 8.310 nan 0.000 0.507 198 R N 1.386 121.851 120.500 -0.058 0.000 2.307 198 R HA 0.149 4.490 4.340 0.002 0.000 0.199 198 R C 0.940 177.164 176.300 -0.127 0.000 1.000 198 R CA 0.734 56.800 56.100 -0.057 0.000 1.023 198 R CB -0.462 29.918 30.300 0.134 0.000 0.908 198 R HN 0.162 nan 8.270 nan 0.000 0.473 199 N N 2.395 121.012 118.700 -0.138 0.000 2.364 199 N HA -0.172 4.569 4.740 0.002 0.000 0.183 199 N C 1.623 177.031 175.510 -0.170 0.000 1.022 199 N CA 1.485 54.463 53.050 -0.120 0.000 0.883 199 N CB -0.286 38.128 38.487 -0.122 0.000 0.965 199 N HN 0.532 nan 8.380 nan 0.000 0.438 200 R N -0.288 120.019 120.500 -0.321 0.000 2.241 200 R HA -0.089 4.252 4.340 0.002 0.000 0.224 200 R C 0.751 176.864 176.300 -0.311 0.000 1.101 200 R CA 1.023 56.913 56.100 -0.351 0.000 0.995 200 R CB -0.644 29.375 30.300 -0.470 0.000 0.870 200 R HN 0.370 nan 8.270 nan 0.000 0.463 201 Y N 1.079 121.364 120.300 -0.026 0.000 2.466 201 Y HA 0.274 4.825 4.550 0.002 0.000 0.272 201 Y C 0.392 176.281 175.900 -0.019 0.000 1.169 201 Y CA -0.763 57.324 58.100 -0.022 0.000 1.285 201 Y CB 0.432 38.879 38.460 -0.022 0.000 1.078 201 Y HN -0.096 nan 8.280 nan 0.000 0.523 202 L N 2.224 123.490 121.223 0.073 0.000 2.265 202 L HA 0.195 4.535 4.340 0.002 0.000 0.288 202 L C -0.100 176.785 176.870 0.025 0.000 1.058 202 L CA -0.904 53.960 54.840 0.041 0.000 0.809 202 L CB 0.438 42.502 42.059 0.009 0.000 1.179 202 L HN 0.197 nan 8.230 nan 0.000 0.429 203 D N 3.427 123.843 120.400 0.027 0.000 2.398 203 D HA 0.160 4.801 4.640 0.002 0.000 0.247 203 D C -1.958 174.345 176.300 0.005 0.000 1.227 203 D CA -1.891 52.119 54.000 0.016 0.000 0.980 203 D CB 0.249 41.060 40.800 0.017 0.000 1.106 203 D HN 0.130 nan 8.370 nan 0.000 0.493 204 P HA -0.191 nan 4.420 nan 0.000 0.216 204 P C 1.149 178.447 177.300 -0.003 0.000 1.154 204 P CA 2.693 65.791 63.100 -0.003 0.000 0.865 204 P CB -0.059 31.639 31.700 -0.003 0.000 0.789 205 A N -0.671 122.148 122.820 -0.001 0.000 1.897 205 A HA -0.230 4.091 4.320 0.002 0.000 0.215 205 A C 2.225 179.807 177.584 -0.002 0.000 1.181 205 A CA 1.497 53.533 52.037 -0.002 0.000 0.620 205 A CB -1.231 17.768 19.000 -0.001 0.000 0.821 205 A HN 0.185 nan 8.150 nan 0.000 0.443 206 Q N -1.093 118.707 119.800 0.001 0.000 2.119 206 Q HA -0.183 4.158 4.340 0.002 0.000 0.201 206 Q C 2.284 178.281 176.000 -0.003 0.000 0.972 206 Q CA 1.551 57.354 55.803 0.001 0.000 0.847 206 Q CB -0.167 28.576 28.738 0.009 0.000 0.903 206 Q HN 0.562 nan 8.270 nan 0.000 0.433 207 R N 1.120 121.617 120.500 -0.005 0.000 2.081 207 R HA -0.108 4.233 4.340 0.002 0.000 0.235 207 R C 1.917 178.209 176.300 -0.013 0.000 1.131 207 R CA 1.683 57.776 56.100 -0.012 0.000 0.960 207 R CB -0.686 29.604 30.300 -0.016 0.000 0.856 207 R HN 0.234 nan 8.270 nan 0.000 0.436 208 A N 0.207 123.021 122.820 -0.010 0.000 1.898 208 A HA 0.016 4.336 4.320 0.002 0.000 0.216 208 A C 2.370 179.948 177.584 -0.010 0.000 1.181 208 A CA 1.691 53.722 52.037 -0.010 0.000 0.620 208 A CB -1.039 17.956 19.000 -0.008 0.000 0.819 208 A HN 0.488 nan 8.150 nan 0.000 0.442 209 A N -0.306 122.509 122.820 -0.009 0.000 2.015 209 A HA 0.270 4.591 4.320 0.002 0.000 0.219 209 A C 2.358 179.935 177.584 -0.011 0.000 1.163 209 A CA 1.597 53.629 52.037 -0.009 0.000 0.646 209 A CB -0.816 18.180 19.000 -0.008 0.000 0.806 209 A HN 1.059 nan 8.150 nan 0.000 0.448 210 A N -0.522 122.291 122.820 -0.012 0.000 2.125 210 A HA 0.005 4.326 4.320 0.002 0.000 0.219 210 A C 2.119 179.693 177.584 -0.017 0.000 1.156 210 A CA 1.422 53.450 52.037 -0.015 0.000 0.671 210 A CB -0.878 18.112 19.000 -0.017 0.000 0.794 210 A HN 0.780 nan 8.150 nan 0.000 0.459 211 V N -0.306 119.599 119.914 -0.015 0.000 2.720 211 V HA -0.167 3.954 4.120 0.002 0.000 0.256 211 V C 2.580 178.667 176.094 -0.012 0.000 1.082 211 V CA 1.920 64.211 62.300 -0.014 0.000 1.101 211 V CB -0.721 31.094 31.823 -0.013 0.000 0.693 211 V HN 0.612 nan 8.190 nan 0.000 0.479 212 A N -0.301 122.512 122.820 -0.012 0.000 1.978 212 A HA -0.156 4.165 4.320 0.002 0.000 0.220 212 A C 2.015 179.593 177.584 -0.011 0.000 1.170 212 A CA 2.026 54.057 52.037 -0.010 0.000 0.636 212 A CB -0.498 18.495 19.000 -0.011 0.000 0.810 212 A HN 0.536 nan 8.150 nan 0.000 0.448 213 L N 0.509 121.723 121.223 -0.015 0.000 1.994 213 L HA -0.172 4.169 4.340 0.002 0.000 0.208 213 L C 3.058 179.923 176.870 -0.009 0.000 1.071 213 L CA 2.425 57.255 54.840 -0.017 0.000 0.745 213 L CB -0.768 41.277 42.059 -0.024 0.000 0.892 213 L HN 0.562 nan 8.230 nan 0.000 0.431 214 S N -0.860 114.836 115.700 -0.007 0.000 2.383 214 S HA -0.101 4.370 4.470 0.002 0.000 0.227 214 S C 2.151 176.754 174.600 0.005 0.000 1.026 214 S CA 0.692 58.892 58.200 -0.001 0.000 0.981 214 S CB -0.762 62.436 63.200 -0.003 0.000 0.818 214 S HN 0.307 nan 8.310 nan 0.000 0.472 215 A N 2.319 125.139 122.820 0.000 0.000 1.902 215 A HA 0.247 4.568 4.320 0.002 0.000 0.217 215 A C 2.552 180.142 177.584 0.010 0.000 1.181 215 A CA 1.858 53.896 52.037 0.003 0.000 0.623 215 A CB -1.519 17.479 19.000 -0.003 0.000 0.818 215 A HN 0.854 nan 8.150 nan 0.000 0.443 216 A N -0.199 122.625 122.820 0.007 0.000 1.877 216 A HA -0.050 4.271 4.320 0.002 0.000 0.216 216 A C 2.187 179.782 177.584 0.019 0.000 1.186 216 A CA 1.520 53.564 52.037 0.011 0.000 0.620 216 A CB -0.637 18.365 19.000 0.004 0.000 0.822 216 A HN 0.475 nan 8.150 nan 0.000 0.443 217 L N -0.108 121.124 121.223 0.015 0.000 2.046 217 L HA -0.177 4.164 4.340 0.002 0.000 0.208 217 L C 3.025 179.916 176.870 0.036 0.000 1.077 217 L CA 1.943 56.792 54.840 0.016 0.000 0.747 217 L CB -1.066 40.996 42.059 0.006 0.000 0.896 217 L HN 0.669 nan 8.230 nan 0.000 0.432 218 T N -2.748 111.837 114.554 0.053 0.000 2.904 218 T HA -0.036 4.315 4.350 0.002 0.000 0.267 218 T C 1.958 176.761 174.700 0.172 0.000 1.059 218 T CA 0.786 62.954 62.100 0.113 0.000 1.137 218 T CB -0.278 68.646 68.868 0.093 0.000 0.879 218 T HN 0.291 nan 8.240 nan 0.000 0.467 219 A N 2.096 124.971 122.820 0.092 0.000 1.877 219 A HA 0.298 4.619 4.320 0.002 0.000 0.216 219 A C 2.849 180.494 177.584 0.102 0.000 1.186 219 A CA 1.936 54.025 52.037 0.087 0.000 0.620 219 A CB -1.467 17.559 19.000 0.042 0.000 0.822 219 A HN 0.740 nan 8.150 nan 0.000 0.443 220 A N -0.146 122.713 122.820 0.065 0.000 1.902 220 A HA 0.130 4.451 4.320 0.002 0.000 0.217 220 A C 2.495 180.100 177.584 0.033 0.000 1.181 220 A CA 2.170 54.233 52.037 0.043 0.000 0.623 220 A CB -1.024 17.990 19.000 0.023 0.000 0.818 220 A HN 1.118 nan 8.150 nan 0.000 0.443 221 A N -1.059 121.775 122.820 0.025 0.000 1.972 221 A HA -0.153 4.168 4.320 0.002 0.000 0.219 221 A C 1.925 179.414 177.584 -0.158 0.000 1.169 221 A CA 1.948 53.942 52.037 -0.072 0.000 0.635 221 A CB -0.746 18.187 19.000 -0.111 0.000 0.810 221 A HN 0.691 nan 8.150 nan 0.000 0.446 222 H N -1.088 117.991 119.070 0.016 0.000 2.448 222 H HA 0.309 4.866 4.556 0.001 0.000 0.292 222 H C 2.296 177.660 175.328 0.061 0.000 1.035 222 H CA 0.962 57.032 56.048 0.038 0.000 1.349 222 H CB -0.006 29.776 29.762 0.033 0.000 1.425 222 H HN 0.496 nan 8.280 nan 0.000 0.539 223 A N 0.836 123.736 122.820 0.133 0.000 2.066 223 A HA 0.041 4.362 4.320 0.002 0.000 0.218 223 A C 2.361 179.980 177.584 0.060 0.000 1.157 223 A CA 0.990 53.081 52.037 0.089 0.000 0.670 223 A CB -0.755 18.283 19.000 0.064 0.000 0.804 223 A HN 0.435 nan 8.150 nan 0.000 0.453 224 A N 0.194 123.037 122.820 0.038 0.000 2.186 224 A HA -0.094 4.227 4.320 0.002 0.000 0.219 224 A C 2.257 179.860 177.584 0.031 0.000 1.159 224 A CA 2.129 54.177 52.037 0.019 0.000 0.680 224 A CB -1.311 17.684 19.000 -0.008 0.000 0.787 224 A HN 0.766 nan 8.150 nan 0.000 0.467 225 T N -2.669 111.921 114.554 0.061 0.000 2.881 225 T HA 0.084 4.435 4.350 0.002 0.000 0.270 225 T C 1.559 176.282 174.700 0.038 0.000 1.068 225 T CA 1.317 63.461 62.100 0.073 0.000 1.131 225 T CB -0.343 68.605 68.868 0.133 0.000 0.871 225 T HN 0.604 nan 8.240 nan 0.000 0.479 226 A N 0.864 123.704 122.820 0.032 0.000 2.275 226 A HA 0.654 4.974 4.320 0.002 0.000 0.212 226 A C 1.268 178.860 177.584 0.013 0.000 1.201 226 A CA 0.280 52.327 52.037 0.017 0.000 0.843 226 A CB -0.757 18.253 19.000 0.017 0.000 0.873 226 A HN 1.352 nan 8.150 nan 0.000 0.492 227 G N -2.791 106.018 108.800 0.014 0.000 2.479 227 G HA2 0.322 4.283 3.960 0.002 0.000 0.686 227 G HA3 0.322 4.283 3.960 0.002 0.000 0.686 227 G C 0.695 175.600 174.900 0.009 0.000 1.295 227 G CA -0.230 44.875 45.100 0.009 0.000 0.922 227 G HN 1.155 nan 8.290 nan 0.000 0.582 228 A N -0.685 122.139 122.820 0.006 0.000 1.902 228 A HA 0.020 4.341 4.320 0.002 0.000 0.217 228 A C 2.303 179.892 177.584 0.008 0.000 1.181 228 A CA 2.723 54.763 52.037 0.005 0.000 0.623 228 A CB -0.524 18.478 19.000 0.002 0.000 0.818 228 A HN 1.289 nan 8.150 nan 0.000 0.443 229 Q N -0.148 119.656 119.800 0.008 0.000 2.084 229 Q HA -0.050 4.291 4.340 0.002 0.000 0.202 229 Q C 2.059 178.066 176.000 0.012 0.000 0.978 229 Q CA 2.150 57.959 55.803 0.009 0.000 0.844 229 Q CB -0.578 28.164 28.738 0.007 0.000 0.898 229 Q HN 0.565 nan 8.270 nan 0.000 0.426 230 A N 0.182 123.010 122.820 0.013 0.000 1.902 230 A HA -0.071 4.250 4.320 0.002 0.000 0.217 230 A C 2.274 179.870 177.584 0.020 0.000 1.181 230 A CA 1.880 53.927 52.037 0.016 0.000 0.623 230 A CB -1.195 17.816 19.000 0.018 0.000 0.818 230 A HN 0.518 nan 8.150 nan 0.000 0.443 231 A N -0.253 122.578 122.820 0.019 0.000 1.858 231 A HA -0.047 4.274 4.320 0.002 0.000 0.216 231 A C 2.192 179.787 177.584 0.018 0.000 1.190 231 A CA 1.537 53.586 52.037 0.020 0.000 0.617 231 A CB -0.677 18.330 19.000 0.012 0.000 0.827 231 A HN 0.460 nan 8.150 nan 0.000 0.443 232 L N -0.503 120.730 121.223 0.016 0.000 2.046 232 L HA -0.197 4.144 4.340 0.002 0.000 0.208 232 L C 2.081 178.961 176.870 0.018 0.000 1.077 232 L CA 1.465 56.316 54.840 0.017 0.000 0.747 232 L CB -0.617 41.452 42.059 0.017 0.000 0.896 232 L HN 0.310 nan 8.230 nan 0.000 0.432 233 D N 0.019 120.428 120.400 0.016 0.000 2.144 233 D HA -0.136 4.505 4.640 0.002 0.000 0.200 233 D C 2.223 178.533 176.300 0.016 0.000 0.978 233 D CA 1.389 55.398 54.000 0.015 0.000 0.833 233 D CB -0.045 40.763 40.800 0.013 0.000 0.961 233 D HN 0.311 nan 8.370 nan 0.000 0.470 234 A N 1.005 123.837 122.820 0.019 0.000 1.902 234 A HA -0.035 4.286 4.320 0.002 0.000 0.217 234 A C 2.309 179.904 177.584 0.019 0.000 1.181 234 A CA 2.155 54.205 52.037 0.021 0.000 0.623 234 A CB -0.719 18.300 19.000 0.031 0.000 0.818 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 A N -0.279 122.552 122.820 0.019 0.000 1.902 235 A HA -0.139 4.182 4.320 0.002 0.000 0.217 235 A C 2.180 179.771 177.584 0.012 0.000 1.181 235 A CA 2.091 54.138 52.037 0.016 0.000 0.623 235 A CB -0.443 18.567 19.000 0.017 0.000 0.818 235 A HN 0.455 nan 8.150 nan 0.000 0.443 236 R N 0.254 120.762 120.500 0.013 0.000 2.081 236 R HA -0.051 4.290 4.340 0.002 0.000 0.235 236 R C 2.121 178.426 176.300 0.008 0.000 1.131 236 R CA 1.946 58.052 56.100 0.011 0.000 0.960 236 R CB -0.858 29.450 30.300 0.013 0.000 0.856 236 R HN 0.399 nan 8.270 nan 0.000 0.436 237 A N -0.395 122.430 122.820 0.009 0.000 1.902 237 A HA -0.091 4.230 4.320 0.002 0.000 0.217 237 A C 2.310 179.897 177.584 0.004 0.000 1.181 237 A CA 1.755 53.797 52.037 0.007 0.000 0.623 237 A CB -0.655 18.350 19.000 0.008 0.000 0.818 237 A HN 0.189 nan 8.150 nan 0.000 0.443 238 V N 0.014 119.931 119.914 0.005 0.000 2.307 238 V HA -0.238 3.883 4.120 0.002 0.000 0.245 238 V C 2.558 178.652 176.094 -0.001 0.000 1.045 238 V CA 1.910 64.212 62.300 0.002 0.000 1.024 238 V CB -0.790 31.035 31.823 0.004 0.000 0.651 238 V HN 0.560 nan 8.190 nan 0.000 0.449 239 L N -0.204 121.018 121.223 -0.001 0.000 2.046 239 L HA -0.181 4.160 4.340 0.002 0.000 0.208 239 L C 2.316 179.183 176.870 -0.005 0.000 1.077 239 L CA 1.511 56.347 54.840 -0.006 0.000 0.747 239 L CB -0.728 41.326 42.059 -0.007 0.000 0.896 239 L HN 0.315 nan 8.230 nan 0.000 0.432 240 D N 0.157 120.556 120.400 -0.001 0.000 2.218 240 D HA -0.117 4.524 4.640 0.002 0.000 0.204 240 D C 2.022 178.322 176.300 -0.001 0.000 0.976 240 D CA 1.321 55.320 54.000 -0.001 0.000 0.853 240 D CB 0.094 40.895 40.800 0.002 0.000 0.939 240 D HN 0.322 nan 8.370 nan 0.000 0.481 241 A N 0.008 122.827 122.820 -0.001 0.000 2.251 241 A HA 0.408 4.729 4.320 0.002 0.000 0.209 241 A C 1.115 178.697 177.584 -0.003 0.000 1.187 241 A CA 0.297 52.333 52.037 -0.002 0.000 0.823 241 A CB 0.042 19.041 19.000 -0.001 0.000 0.846 241 A HN 0.140 nan 8.150 nan 0.000 0.486 242 A N 1.921 124.738 122.820 -0.005 0.000 2.289 242 A HA 0.584 4.905 4.320 0.002 0.000 0.298 242 A C -2.430 175.150 177.584 -0.006 0.000 1.208 242 A CA -1.588 50.445 52.037 -0.006 0.000 0.845 242 A CB 0.049 19.044 19.000 -0.008 0.000 1.125 242 A HN 0.250 nan 8.150 nan 0.000 0.517 243 P HA 0.279 nan 4.420 nan 0.000 0.276 243 P C 0.713 178.010 177.300 -0.006 0.000 1.243 243 P CA 1.054 64.151 63.100 -0.005 0.000 0.768 243 P CB 1.044 32.741 31.700 -0.004 0.000 0.856 244 G N 1.937 110.734 108.800 -0.006 0.000 2.160 244 G HA2 -0.182 3.779 3.960 0.002 0.000 0.251 244 G HA3 -0.182 3.779 3.960 0.002 0.000 0.251 244 G C -0.147 174.748 174.900 -0.009 0.000 1.008 244 G CA -0.132 44.965 45.100 -0.006 0.000 0.724 244 G HN 0.535 nan 8.290 nan 0.000 0.514 245 V N 0.595 120.502 119.914 -0.011 0.000 2.347 245 V HA 0.749 4.870 4.120 0.002 0.000 0.280 245 V C 0.544 176.627 176.094 -0.017 0.000 1.021 245 V CA -0.186 62.105 62.300 -0.016 0.000 0.847 245 V CB 1.536 33.348 31.823 -0.017 0.000 0.990 245 V HN 1.097 nan 8.190 nan 0.000 0.444 246 A N 5.549 128.356 122.820 -0.021 0.000 2.256 246 A HA 0.704 5.025 4.320 0.002 0.000 0.317 246 A C -0.349 177.215 177.584 -0.033 0.000 1.318 246 A CA -0.448 51.576 52.037 -0.020 0.000 0.894 246 A CB 0.766 19.756 19.000 -0.016 0.000 1.165 246 A HN 0.628 nan 8.150 nan 0.000 0.525 247 V N 3.080 122.976 119.914 -0.030 0.000 2.572 247 V HA 0.031 4.152 4.120 0.002 0.000 0.291 247 V C 1.174 177.244 176.094 -0.040 0.000 1.039 247 V CA 0.560 62.832 62.300 -0.047 0.000 1.055 247 V CB 1.166 32.972 31.823 -0.029 0.000 0.969 247 V HN 1.062 nan 8.190 nan 0.000 0.482 248 D N 3.286 123.633 120.400 -0.088 0.000 2.202 248 D HA 0.036 4.677 4.640 0.002 0.000 0.214 248 D C 0.059 176.387 176.300 0.046 0.000 0.967 248 D CA 1.134 55.107 54.000 -0.045 0.000 0.871 248 D CB 0.365 41.101 40.800 -0.108 0.000 1.020 248 D HN 0.615 nan 8.370 nan 0.000 0.474 249 Y N -1.530 118.779 120.300 0.014 0.000 2.581 249 Y HA 0.605 5.156 4.550 0.001 0.000 0.337 249 Y C -1.931 173.977 175.900 0.013 0.000 1.108 249 Y CA -1.798 56.311 58.100 0.014 0.000 1.033 249 Y CB 0.851 39.322 38.460 0.019 0.000 1.318 249 Y HN -0.134 nan 8.280 nan 0.000 0.459 250 L N 2.395 123.781 121.223 0.272 0.000 2.504 250 L HA 0.632 4.973 4.340 0.002 0.000 0.265 250 L C -1.610 175.361 176.870 0.169 0.000 0.975 250 L CA -0.192 54.757 54.840 0.182 0.000 0.864 250 L CB 1.746 43.851 42.059 0.076 0.000 1.212 250 L HN 0.864 nan 8.230 nan 0.000 0.416 251 E N 3.887 124.192 120.200 0.176 0.000 2.314 251 E HA 0.492 4.843 4.350 0.002 0.000 0.272 251 E C -1.774 174.851 176.600 0.043 0.000 0.884 251 E CA -1.019 55.427 56.400 0.077 0.000 0.753 251 E CB 3.002 32.713 29.700 0.019 0.000 1.213 251 E HN 0.444 nan 8.360 nan 0.000 0.432 252 L N 3.082 124.315 121.223 0.016 0.000 2.287 252 L HA 0.479 4.820 4.340 0.002 0.000 0.287 252 L C -0.904 175.961 176.870 -0.009 0.000 1.022 252 L CA 0.034 54.873 54.840 -0.001 0.000 0.814 252 L CB 0.612 42.671 42.059 -0.001 0.000 1.217 252 L HN 0.481 nan 8.230 nan 0.000 0.420 253 R N 2.482 122.973 120.500 -0.016 0.000 2.867 253 R HA 0.363 4.704 4.340 0.002 0.000 0.268 253 R C -1.204 175.091 176.300 -0.008 0.000 1.014 253 R CA -1.118 54.975 56.100 -0.012 0.000 0.946 253 R CB 1.567 31.862 30.300 -0.008 0.000 1.208 253 R HN 0.713 nan 8.270 nan 0.000 0.477 254 D N 0.660 121.059 120.400 -0.001 0.000 2.390 254 D HA -0.044 4.597 4.640 0.002 0.000 0.236 254 D C 1.561 177.880 176.300 0.032 0.000 1.189 254 D CA -0.001 54.003 54.000 0.006 0.000 0.887 254 D CB 0.728 41.529 40.800 0.002 0.000 1.198 254 D HN 0.545 nan 8.370 nan 0.000 0.444 255 I N -0.289 120.308 120.570 0.045 0.000 2.423 255 I HA 0.002 4.173 4.170 0.002 0.000 0.254 255 I C 1.663 177.881 176.117 0.169 0.000 1.151 255 I CA 1.301 62.672 61.300 0.119 0.000 1.421 255 I CB -0.505 37.559 38.000 0.107 0.000 1.079 255 I HN 0.374 nan 8.210 nan 0.000 0.431 256 G N 0.902 109.742 108.800 0.066 0.000 2.985 256 G HA2 0.235 4.196 3.960 0.002 0.000 0.209 256 G HA3 0.235 4.196 3.960 0.002 0.000 0.209 256 G C 1.150 176.048 174.900 -0.003 0.000 1.165 256 G CA 0.054 45.162 45.100 0.012 0.000 0.776 256 G HN 0.531 nan 8.290 nan 0.000 0.541 257 L N -1.524 119.720 121.223 0.036 0.000 4.555 257 L HA -0.213 4.128 4.340 0.002 0.000 0.431 257 L C 1.541 178.391 176.870 -0.034 0.000 1.136 257 L CA 0.224 55.069 54.840 0.009 0.000 0.972 257 L CB -1.962 40.102 42.059 0.008 0.000 1.999 257 L HN 0.349 nan 8.230 nan 0.000 0.900 258 G N 0.110 108.888 108.800 -0.035 0.000 2.606 258 G HA2 0.540 4.501 3.960 0.002 0.000 0.262 258 G HA3 0.540 4.501 3.960 0.002 0.000 0.262 258 G C -1.835 173.043 174.900 -0.036 0.000 1.394 258 G CA -0.055 45.017 45.100 -0.046 0.000 1.044 258 G HN 0.123 nan 8.290 nan 0.000 0.553 259 P HA 0.155 nan 4.420 nan 0.000 0.262 259 P C -0.763 176.523 177.300 -0.022 0.000 1.647 259 P CA 0.648 63.731 63.100 -0.028 0.000 0.865 259 P CB -0.173 31.510 31.700 -0.029 0.000 1.834 260 M N 1.832 121.420 119.600 -0.020 0.000 2.386 260 M HA 0.395 4.876 4.480 0.002 0.000 0.293 260 M C -2.622 173.670 176.300 -0.013 0.000 1.120 260 M CA -2.187 53.103 55.300 -0.015 0.000 0.909 260 M CB 2.770 35.361 32.600 -0.014 0.000 1.661 260 M HN -0.131 nan 8.290 nan 0.000 0.452 261 P HA 0.257 nan 4.420 nan 0.000 0.274 261 P C -0.699 176.596 177.300 -0.008 0.000 1.237 261 P CA -0.691 62.404 63.100 -0.009 0.000 0.793 261 P CB 0.944 32.639 31.700 -0.008 0.000 0.977 262 L N 2.274 123.493 121.223 -0.008 0.000 2.462 262 L HA 0.125 4.466 4.340 0.002 0.000 0.272 262 L C -0.276 176.591 176.870 -0.006 0.000 1.166 262 L CA 0.773 55.609 54.840 -0.007 0.000 0.880 262 L CB -0.943 41.111 42.059 -0.008 0.000 1.142 262 L HN 0.334 nan 8.230 nan 0.000 0.473 263 N N 4.380 123.077 118.700 -0.005 0.000 2.707 263 N HA 0.503 5.244 4.740 0.002 0.000 0.249 263 N C 0.507 176.014 175.510 -0.004 0.000 1.299 263 N CA 0.129 53.176 53.050 -0.004 0.000 0.769 263 N CB 1.306 39.791 38.487 -0.004 0.000 1.236 263 N HN 0.924 nan 8.380 nan 0.000 0.524 264 G N 0.706 109.503 108.800 -0.005 0.000 3.329 264 G HA2 -0.303 3.658 3.960 0.002 0.000 0.220 264 G HA3 -0.303 3.658 3.960 0.002 0.000 0.220 264 G C 0.047 174.942 174.900 -0.009 0.000 1.358 264 G CA 0.008 45.105 45.100 -0.005 0.000 0.856 264 G HN 0.463 nan 8.290 nan 0.000 0.551 265 S N 1.121 116.816 115.700 -0.009 0.000 2.449 265 S HA 0.738 5.209 4.470 0.002 0.000 0.310 265 S C 0.395 174.986 174.600 -0.016 0.000 1.096 265 S CA 0.243 58.435 58.200 -0.013 0.000 1.095 265 S CB 1.636 64.832 63.200 -0.006 0.000 1.007 265 S HN 1.536 nan 8.310 nan 0.000 0.474 266 G N 1.556 110.338 108.800 -0.031 0.000 2.827 266 G HA2 0.750 4.711 3.960 0.002 0.000 0.296 266 G HA3 0.750 4.711 3.960 0.002 0.000 0.296 266 G C -1.661 173.189 174.900 -0.084 0.000 1.362 266 G CA -0.786 44.291 45.100 -0.039 0.000 0.809 266 G HN 0.504 nan 8.290 nan 0.000 0.522 267 R N -1.011 119.424 120.500 -0.108 0.000 2.575 267 R HA 0.639 4.980 4.340 0.002 0.000 0.293 267 R C -1.686 174.538 176.300 -0.127 0.000 0.983 267 R CA -0.661 55.312 56.100 -0.211 0.000 0.887 267 R CB 1.671 31.713 30.300 -0.430 0.000 1.184 267 R HN 0.506 nan 8.270 nan 0.000 0.445 268 L N 5.329 126.486 121.223 -0.109 0.000 2.287 268 L HA 0.600 4.941 4.340 0.002 0.000 0.287 268 L C -1.732 175.127 176.870 -0.018 0.000 1.022 268 L CA -0.330 54.486 54.840 -0.040 0.000 0.814 268 L CB 1.178 43.221 42.059 -0.026 0.000 1.217 268 L HN 0.612 nan 8.230 nan 0.000 0.420 269 L N 5.908 127.165 121.223 0.056 0.000 2.346 269 L HA 0.794 5.135 4.340 0.002 0.000 0.274 269 L C -0.537 176.458 176.870 0.209 0.000 1.007 269 L CA -0.636 54.291 54.840 0.146 0.000 0.818 269 L CB 1.924 44.127 42.059 0.241 0.000 1.284 269 L HN 0.419 nan 8.230 nan 0.000 0.424 270 V N 1.552 121.522 119.914 0.093 0.000 2.925 270 V HA 0.968 5.089 4.120 0.002 0.000 0.311 270 V C -1.258 174.645 176.094 -0.318 0.000 1.104 270 V CA -0.255 61.995 62.300 -0.084 0.000 0.954 270 V CB 2.065 33.856 31.823 -0.054 0.000 1.022 270 V HN 0.904 nan 8.190 nan 0.000 0.427 271 A N 4.551 126.978 122.820 -0.654 0.000 2.398 271 A HA 1.042 5.363 4.320 0.002 0.000 0.301 271 A C -0.586 176.781 177.584 -0.362 0.000 1.041 271 A CA 0.039 51.727 52.037 -0.582 0.000 0.711 271 A CB 1.747 20.149 19.000 -0.997 0.000 1.240 271 A HN 2.169 nan 8.150 nan 0.000 0.420 272 A N 2.050 124.752 122.820 -0.196 0.000 2.587 272 A HA 0.857 5.178 4.320 0.002 0.000 0.293 272 A C -0.733 176.806 177.584 -0.075 0.000 1.087 272 A CA -0.729 51.236 52.037 -0.121 0.000 0.692 272 A CB 1.326 20.273 19.000 -0.089 0.000 1.291 272 A HN 0.803 nan 8.150 nan 0.000 0.407 273 R N 0.071 120.539 120.500 -0.052 0.000 2.445 273 R HA 0.631 4.972 4.340 0.002 0.000 0.308 273 R C -1.687 174.601 176.300 -0.020 0.000 0.961 273 R CA -0.587 55.494 56.100 -0.031 0.000 0.862 273 R CB 1.518 31.803 30.300 -0.026 0.000 1.144 273 R HN 0.454 nan 8.270 nan 0.000 0.447 274 L N 2.940 124.157 121.223 -0.010 0.000 2.353 274 L HA 0.386 4.727 4.340 0.002 0.000 0.270 274 L C 0.851 177.722 176.870 0.002 0.000 1.003 274 L CA 0.301 55.138 54.840 -0.004 0.000 0.862 274 L CB 1.512 43.571 42.059 -0.000 0.000 1.221 274 L HN 0.970 nan 8.230 nan 0.000 0.430 275 G N 2.337 111.136 108.800 -0.003 0.000 2.561 275 G HA2 -0.391 3.570 3.960 0.002 0.000 0.289 275 G HA3 -0.391 3.570 3.960 0.002 0.000 0.289 275 G C 0.776 175.671 174.900 -0.008 0.000 1.169 275 G CA 0.525 45.623 45.100 -0.003 0.000 0.980 275 G HN 0.680 nan 8.290 nan 0.000 0.550 276 T N -1.879 112.667 114.554 -0.012 0.000 3.107 276 T HA 0.415 4.766 4.350 0.002 0.000 0.249 276 T C 0.963 175.653 174.700 -0.017 0.000 1.096 276 T CA 1.471 63.556 62.100 -0.025 0.000 1.012 276 T CB 0.057 68.895 68.868 -0.050 0.000 0.977 276 T HN 0.787 nan 8.240 nan 0.000 0.527 277 T N 2.981 117.541 114.554 0.010 0.000 2.749 277 T HA 0.385 4.736 4.350 0.002 0.000 0.295 277 T C -0.195 174.518 174.700 0.022 0.000 0.936 277 T CA -0.558 61.567 62.100 0.042 0.000 1.060 277 T CB 1.176 70.099 68.868 0.092 0.000 0.904 277 T HN 0.282 nan 8.240 nan 0.000 0.500 278 R N 3.974 124.485 120.500 0.019 0.000 2.207 278 R HA 0.492 4.832 4.340 0.002 0.000 0.334 278 R C -0.817 175.483 176.300 -0.001 0.000 1.013 278 R CA -0.480 55.615 56.100 -0.007 0.000 0.858 278 R CB 0.238 30.527 30.300 -0.018 0.000 1.094 278 R HN 0.583 nan 8.270 nan 0.000 0.457 279 L N 5.814 127.025 121.223 -0.021 0.000 2.331 279 L HA 0.551 4.892 4.340 0.002 0.000 0.275 279 L C -0.515 176.329 176.870 -0.043 0.000 1.022 279 L CA -0.980 53.850 54.840 -0.017 0.000 0.812 279 L CB 1.544 43.592 42.059 -0.018 0.000 1.257 279 L HN 0.497 nan 8.230 nan 0.000 0.435 280 L N 1.446 122.660 121.223 -0.014 0.000 2.354 280 L HA 0.715 5.056 4.340 0.002 0.000 0.264 280 L C -1.157 175.721 176.870 0.013 0.000 1.008 280 L CA -0.630 54.204 54.840 -0.010 0.000 0.819 280 L CB 2.242 44.330 42.059 0.049 0.000 1.339 280 L HN 0.501 nan 8.230 nan 0.000 0.420 281 D N 0.472 120.882 120.400 0.017 0.000 2.648 281 D HA 0.437 5.078 4.640 0.002 0.000 0.244 281 D C -1.899 174.421 176.300 0.034 0.000 1.244 281 D CA -0.361 53.655 54.000 0.027 0.000 0.772 281 D CB 2.529 43.332 40.800 0.004 0.000 1.379 281 D HN 0.721 nan 8.370 nan 0.000 0.428 282 N N 0.382 119.095 118.700 0.021 0.000 2.823 282 N HA 0.667 5.408 4.740 0.002 0.000 0.251 282 N C -1.717 173.759 175.510 -0.057 0.000 1.392 282 N CA -0.786 52.252 53.050 -0.021 0.000 0.864 282 N CB 1.789 40.252 38.487 -0.039 0.000 1.481 282 N HN 0.407 nan 8.380 nan 0.000 0.508 283 I N -0.321 120.188 120.570 -0.101 0.000 2.913 283 I HA 0.732 4.903 4.170 0.002 0.000 0.302 283 I C -0.963 175.069 176.117 -0.140 0.000 1.246 283 I CA -1.123 60.121 61.300 -0.093 0.000 1.010 283 I CB 2.096 40.069 38.000 -0.045 0.000 1.259 283 I HN 0.956 nan 8.210 nan 0.000 0.434 284 A N 6.937 129.686 122.820 -0.120 0.000 2.425 284 A HA 0.598 4.919 4.320 0.002 0.000 0.249 284 A C -0.744 176.784 177.584 -0.093 0.000 1.084 284 A CA 0.036 52.004 52.037 -0.116 0.000 0.781 284 A CB 0.146 19.101 19.000 -0.075 0.000 1.019 284 A HN 0.465 nan 8.150 nan 0.000 0.490 285 I N 1.838 122.357 120.570 -0.085 0.000 2.582 285 I HA 0.385 4.556 4.170 0.002 0.000 0.292 285 I C -0.696 175.387 176.117 -0.056 0.000 1.066 285 I CA -0.511 60.747 61.300 -0.070 0.000 1.053 285 I CB 1.945 39.911 38.000 -0.056 0.000 1.241 285 I HN 0.581 nan 8.210 nan 0.000 0.421 286 E N 5.664 125.831 120.200 -0.056 0.000 2.165 286 E HA 0.444 4.795 4.350 0.002 0.000 0.266 286 E C -0.542 176.044 176.600 -0.024 0.000 0.889 286 E CA -0.748 55.630 56.400 -0.038 0.000 0.756 286 E CB 2.507 32.182 29.700 -0.042 0.000 1.131 286 E HN 0.266 nan 8.360 nan 0.000 0.411 287 I N 1.285 121.847 120.570 -0.013 0.000 2.371 287 I HA 0.209 4.380 4.170 0.002 0.000 0.290 287 I C 1.400 177.521 176.117 0.007 0.000 1.028 287 I CA 0.168 61.466 61.300 -0.003 0.000 1.345 287 I CB 0.392 38.390 38.000 -0.003 0.000 1.407 287 I HN 0.773 nan 8.210 nan 0.000 0.501 288 G N 4.559 113.369 108.800 0.017 0.000 2.198 288 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 288 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 288 G C 0.299 175.224 174.900 0.043 0.000 1.025 288 G CA 0.156 45.272 45.100 0.026 0.000 0.769 288 G HN 0.601 nan 8.290 nan 0.000 0.507 289 T N -0.154 114.430 114.554 0.051 0.000 2.824 289 T HA 0.618 4.969 4.350 0.002 0.000 0.282 289 T C -0.674 174.101 174.700 0.125 0.000 0.993 289 T CA -0.427 61.714 62.100 0.067 0.000 0.967 289 T CB 1.928 70.808 68.868 0.019 0.000 0.960 289 T HN 0.427 nan 8.240 nan 0.000 0.441 290 F N 0.000 119.939 119.950 -0.018 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 290 F CB 0.000 39.002 39.000 0.003 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574