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 3a6f_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GFDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 S N 0.553 116.269 115.700 0.027 0.000 2.568 4 S HA 0.151 4.622 4.470 0.001 0.000 0.282 4 S C 1.244 175.838 174.600 -0.010 0.000 1.338 4 S CA 0.125 58.353 58.200 0.046 0.000 1.045 4 S CB 1.084 64.366 63.200 0.135 0.000 0.873 4 S HN 0.421 nan 8.310 nan 0.000 0.516 5 V N 2.347 122.183 119.914 -0.129 0.000 3.649 5 V HA 0.430 4.550 4.120 0.001 0.000 0.275 5 V C 0.078 176.018 176.094 -0.257 0.000 1.281 5 V CA -0.001 62.164 62.300 -0.226 0.000 1.143 5 V CB -1.116 30.500 31.823 -0.344 0.000 0.892 5 V HN 0.633 nan 8.190 nan 0.000 0.441 6 F N 0.536 120.499 119.950 0.023 0.000 2.421 6 F HA 0.469 4.996 4.527 0.001 0.000 0.358 6 F C 1.519 177.344 175.800 0.042 0.000 1.115 6 F CA -0.307 57.711 58.000 0.029 0.000 1.160 6 F CB 1.307 40.319 39.000 0.020 0.000 1.123 6 F HN -0.191 nan 8.300 nan 0.000 0.508 7 V N 3.556 123.606 119.914 0.226 0.000 2.324 7 V HA -0.309 3.811 4.120 0.001 0.000 0.250 7 V C 2.355 178.512 176.094 0.105 0.000 1.060 7 V CA 2.420 64.816 62.300 0.160 0.000 1.042 7 V CB -1.182 30.712 31.823 0.119 0.000 0.650 7 V HN 1.041 nan 8.190 nan 0.000 0.450 8 G N -0.701 108.169 108.800 0.116 0.000 2.470 8 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 8 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 8 G C 1.236 176.173 174.900 0.063 0.000 1.121 8 G CA 0.603 45.739 45.100 0.060 0.000 0.766 8 G HN 0.630 nan 8.290 nan 0.000 0.553 9 E N -0.435 119.830 120.200 0.109 0.000 2.444 9 E HA 0.282 4.633 4.350 0.001 0.000 0.191 9 E C 0.050 176.700 176.600 0.082 0.000 1.041 9 E CA -0.285 56.170 56.400 0.091 0.000 0.883 9 E CB 0.352 30.128 29.700 0.126 0.000 1.024 9 E HN 0.333 nan 8.360 nan 0.000 0.470 10 L N 0.657 121.930 121.223 0.084 0.000 2.322 10 L HA 0.352 4.693 4.340 0.001 0.000 0.269 10 L C 0.731 177.642 176.870 0.069 0.000 1.012 10 L CA -0.980 53.906 54.840 0.077 0.000 0.815 10 L CB 1.668 43.795 42.059 0.114 0.000 1.295 10 L HN -0.033 nan 8.230 nan 0.000 0.438 11 T N -3.430 111.151 114.554 0.045 0.000 2.874 11 T HA 0.079 4.429 4.350 0.001 0.000 0.281 11 T C 1.151 175.906 174.700 0.091 0.000 0.994 11 T CA -0.656 61.468 62.100 0.040 0.000 1.015 11 T CB 0.929 69.761 68.868 -0.060 0.000 1.028 11 T HN 0.818 nan 8.240 nan 0.000 0.523 12 W N 0.900 122.210 121.300 0.016 0.000 2.425 12 W HA -0.003 4.658 4.660 0.001 0.000 0.277 12 W C 0.976 177.539 176.519 0.073 0.000 1.231 12 W CA 0.395 57.758 57.345 0.030 0.000 1.248 12 W CB -0.740 28.713 29.460 -0.011 0.000 1.117 12 W HN 0.477 nan 8.180 nan 0.000 0.568 13 K N 1.509 121.501 120.400 -0.680 0.000 2.057 13 K HA -0.134 4.187 4.320 0.001 0.000 0.206 13 K C 1.821 178.271 176.600 -0.251 0.000 1.050 13 K CA 1.872 57.730 56.287 -0.716 0.000 0.935 13 K CB -0.629 31.425 32.500 -0.744 0.000 0.715 13 K HN 0.392 nan 8.250 nan 0.000 0.439 14 E N -0.237 119.881 120.200 -0.136 0.000 2.072 14 E HA -0.199 4.152 4.350 0.001 0.000 0.191 14 E C 2.043 178.652 176.600 0.016 0.000 0.985 14 E CA 1.045 57.414 56.400 -0.051 0.000 0.801 14 E CB -0.320 29.369 29.700 -0.019 0.000 0.750 14 E HN 0.315 nan 8.360 nan 0.000 0.452 15 Y N 2.089 122.370 120.300 -0.030 0.000 2.145 15 Y HA -0.252 4.298 4.550 0.001 0.000 0.286 15 Y C 2.494 178.397 175.900 0.005 0.000 1.145 15 Y CA 1.777 59.877 58.100 -0.000 0.000 1.148 15 Y CB 0.111 38.585 38.460 0.024 0.000 0.981 15 Y HN -0.059 nan 8.280 nan 0.000 0.507 16 E N 0.893 121.157 120.200 0.108 0.000 2.085 16 E HA -0.259 4.091 4.350 0.001 0.000 0.194 16 E C 2.241 178.798 176.600 -0.072 0.000 0.994 16 E CA 1.358 57.787 56.400 0.048 0.000 0.801 16 E CB -0.402 29.421 29.700 0.206 0.000 0.743 16 E HN 0.589 nan 8.360 nan 0.000 0.453 17 A N 1.705 124.477 122.820 -0.081 0.000 1.877 17 A HA -0.176 4.145 4.320 0.001 0.000 0.216 17 A C 2.226 179.742 177.584 -0.113 0.000 1.186 17 A CA 1.502 53.487 52.037 -0.088 0.000 0.620 17 A CB -0.425 18.523 19.000 -0.087 0.000 0.822 17 A HN 0.113 nan 8.150 nan 0.000 0.443 18 R N -0.415 119.994 120.500 -0.151 0.000 2.081 18 R HA -0.078 4.262 4.340 0.001 0.000 0.235 18 R C 2.140 178.311 176.300 -0.216 0.000 1.131 18 R CA 1.492 57.488 56.100 -0.173 0.000 0.960 18 R CB -1.320 28.871 30.300 -0.181 0.000 0.856 18 R HN 0.450 nan 8.270 nan 0.000 0.436 19 V N 1.018 120.739 119.914 -0.322 0.000 2.323 19 V HA -0.136 3.984 4.120 0.001 0.000 0.244 19 V C 2.464 178.473 176.094 -0.141 0.000 1.041 19 V CA 1.727 63.860 62.300 -0.279 0.000 1.025 19 V CB -0.860 30.735 31.823 -0.380 0.000 0.656 19 V HN 0.293 nan 8.190 nan 0.000 0.451 20 A N 0.041 122.798 122.820 -0.105 0.000 2.067 20 A HA -0.003 4.318 4.320 0.001 0.000 0.219 20 A C 2.318 179.870 177.584 -0.052 0.000 1.158 20 A CA 1.598 53.604 52.037 -0.051 0.000 0.661 20 A CB -0.574 18.411 19.000 -0.024 0.000 0.801 20 A HN 0.563 nan 8.150 nan 0.000 0.452 21 A N -1.032 121.745 122.820 -0.072 0.000 2.121 21 A HA 0.400 4.721 4.320 0.001 0.000 0.218 21 A C 1.577 179.128 177.584 -0.056 0.000 1.154 21 A CA 1.407 53.408 52.037 -0.060 0.000 0.679 21 A CB -1.136 17.822 19.000 -0.069 0.000 0.795 21 A HN 2.150 nan 8.150 nan 0.000 0.458 22 G N -1.541 107.219 108.800 -0.067 0.000 2.733 22 G HA2 0.093 4.053 3.960 0.001 0.000 0.686 22 G HA3 0.093 4.053 3.960 0.001 0.000 0.686 22 G C -0.173 174.686 174.900 -0.069 0.000 1.373 22 G CA -0.114 44.950 45.100 -0.060 0.000 0.838 22 G HN 0.711 nan 8.290 nan 0.000 0.588 23 D N -2.591 117.769 120.400 -0.067 0.000 3.077 23 D HA -0.224 4.417 4.640 0.001 0.000 0.217 23 D C 0.985 177.218 176.300 -0.113 0.000 1.162 23 D CA 1.640 55.601 54.000 -0.066 0.000 0.943 23 D CB -1.665 39.113 40.800 -0.035 0.000 1.122 23 D HN 1.346 nan 8.370 nan 0.000 0.413 24 C N 1.740 120.955 119.300 -0.142 0.000 2.624 24 C HA 0.317 4.778 4.460 0.001 0.000 0.397 24 C C 0.760 175.607 174.990 -0.238 0.000 1.331 24 C CA -0.447 58.468 59.018 -0.172 0.000 1.716 24 C CB -0.368 27.264 27.740 -0.180 0.000 2.452 24 C HN 0.110 nan 8.230 nan 0.000 0.586 25 V N 8.905 128.665 119.914 -0.258 0.000 2.406 25 V HA 0.339 4.460 4.120 0.001 0.000 0.272 25 V C 0.343 176.296 176.094 -0.235 0.000 1.043 25 V CA -0.092 61.982 62.300 -0.376 0.000 0.915 25 V CB 1.071 32.644 31.823 -0.418 0.000 0.988 25 V HN 0.733 nan 8.190 nan 0.000 0.466 26 L N 5.948 127.047 121.223 -0.207 0.000 2.334 26 L HA 0.661 5.002 4.340 0.001 0.000 0.275 26 L C -0.245 176.589 176.870 -0.058 0.000 1.036 26 L CA -0.419 54.381 54.840 -0.066 0.000 0.807 26 L CB 1.708 43.786 42.059 0.031 0.000 1.231 26 L HN 0.499 nan 8.230 nan 0.000 0.438 27 M N 4.376 123.971 119.600 -0.009 0.000 2.259 27 M HA 0.396 4.876 4.480 0.001 0.000 0.304 27 M C -1.381 174.953 176.300 0.057 0.000 1.019 27 M CA -0.581 54.725 55.300 0.009 0.000 0.922 27 M CB 2.606 35.196 32.600 -0.017 0.000 1.600 27 M HN 0.276 nan 8.290 nan 0.000 0.433 28 L N 6.212 127.478 121.223 0.073 0.000 2.316 28 L HA 0.667 5.008 4.340 0.001 0.000 0.280 28 L C -2.728 174.198 176.870 0.094 0.000 1.006 28 L CA -1.541 53.354 54.840 0.092 0.000 0.836 28 L CB 1.332 43.449 42.059 0.096 0.000 1.221 28 L HN 0.301 nan 8.230 nan 0.000 0.418 29 P HA 0.298 nan 4.420 nan 0.000 0.279 29 P C -1.337 176.030 177.300 0.112 0.000 1.239 29 P CA -0.226 62.938 63.100 0.107 0.000 0.789 29 P CB 1.314 33.079 31.700 0.109 0.000 0.933 30 V N 3.034 123.027 119.914 0.132 0.000 2.409 30 V HA 0.631 4.752 4.120 0.001 0.000 0.290 30 V C 0.684 176.888 176.094 0.184 0.000 1.017 30 V CA -0.155 62.232 62.300 0.146 0.000 0.841 30 V CB 1.180 33.094 31.823 0.152 0.000 1.003 30 V HN 0.780 nan 8.190 nan 0.000 0.426 31 G N 2.910 111.798 108.800 0.145 0.000 3.341 31 G HA2 0.984 4.945 3.960 0.001 0.000 0.177 31 G HA3 0.984 4.945 3.960 0.001 0.000 0.177 31 G C -0.429 174.511 174.900 0.068 0.000 1.236 31 G CA -0.093 45.097 45.100 0.151 0.000 0.888 31 G HN 1.323 nan 8.290 nan 0.000 0.644 32 A N -2.006 120.776 122.820 -0.062 0.000 2.549 32 A HA 0.538 4.859 4.320 0.001 0.000 0.291 32 A C -2.262 175.202 177.584 -0.201 0.000 1.034 32 A CA -0.470 51.438 52.037 -0.214 0.000 0.655 32 A CB 1.027 19.641 19.000 -0.644 0.000 1.299 32 A HN 1.448 nan 8.150 nan 0.000 0.427 33 L N 1.124 122.218 121.223 -0.215 0.000 2.295 33 L HA 0.784 5.124 4.340 0.001 0.000 0.281 33 L C -0.174 176.657 176.870 -0.065 0.000 1.018 33 L CA 0.308 55.050 54.840 -0.164 0.000 0.841 33 L CB 0.670 42.594 42.059 -0.224 0.000 1.218 33 L HN 0.774 nan 8.230 nan 0.000 0.424 34 E N 2.541 122.754 120.200 0.021 0.000 2.343 34 E HA 0.319 4.669 4.350 0.001 0.000 0.278 34 E C -1.321 175.351 176.600 0.120 0.000 0.910 34 E CA -0.840 55.588 56.400 0.047 0.000 0.757 34 E CB 1.545 31.263 29.700 0.030 0.000 1.218 34 E HN 0.650 nan 8.360 nan 0.000 0.435 35 Q N 2.113 121.909 119.800 -0.007 0.000 2.315 35 Q HA 0.052 4.393 4.340 0.001 0.000 0.289 35 Q C -0.991 174.930 176.000 -0.132 0.000 1.044 35 Q CA 0.923 56.700 55.803 -0.044 0.000 0.920 35 Q CB 0.340 28.962 28.738 -0.193 0.000 1.214 35 Q HN 0.495 nan 8.270 nan 0.000 0.392 36 H N 2.076 121.080 119.070 -0.111 0.000 2.674 36 H HA 0.498 5.054 4.556 0.001 0.000 0.235 36 H C 0.225 175.436 175.328 -0.194 0.000 1.330 36 H CA 0.404 56.309 56.048 -0.237 0.000 1.052 36 H CB 0.652 30.249 29.762 -0.275 0.000 1.954 36 H HN 1.116 nan 8.280 nan 0.000 0.566 37 G N -0.433 108.357 108.800 -0.018 0.000 2.725 37 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 37 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 37 G C 0.378 175.427 174.900 0.249 0.000 1.357 37 G CA -0.086 45.082 45.100 0.114 0.000 0.866 37 G HN 0.660 nan 8.290 nan 0.000 0.548 38 H N 0.201 119.393 119.070 0.204 0.000 2.535 38 H HA 0.006 4.563 4.556 0.001 0.000 0.273 38 H C 2.058 177.482 175.328 0.161 0.000 0.983 38 H CA 0.979 57.121 56.048 0.156 0.000 1.238 38 H CB 0.171 30.023 29.762 0.149 0.000 1.412 38 H HN 0.656 nan 8.280 nan 0.000 0.562 39 H N -0.873 118.285 119.070 0.147 0.000 2.622 39 H HA 0.262 4.819 4.556 0.001 0.000 0.269 39 H C 0.360 175.721 175.328 0.055 0.000 0.977 39 H CA -0.053 56.046 56.048 0.085 0.000 1.179 39 H CB 0.444 30.242 29.762 0.059 0.000 1.458 39 H HN 0.168 nan 8.280 nan 0.000 0.531 40 M N 1.135 120.501 119.600 -0.390 0.000 2.619 40 M HA 0.319 4.799 4.480 0.001 0.000 0.297 40 M C 0.031 176.241 176.300 -0.151 0.000 1.229 40 M CA -1.022 54.099 55.300 -0.299 0.000 0.860 40 M CB 3.114 35.452 32.600 -0.436 0.000 1.741 40 M HN 0.192 nan 8.290 nan 0.000 0.462 41 C N -0.126 119.091 119.300 -0.138 0.000 2.633 41 C HA 0.345 4.805 4.460 0.001 0.000 0.345 41 C C 1.354 176.279 174.990 -0.110 0.000 1.384 41 C CA -0.525 58.428 59.018 -0.109 0.000 2.418 41 C CB -0.090 27.573 27.740 -0.129 0.000 2.425 41 C HN 1.008 nan 8.230 nan 0.000 0.705 42 M N 1.807 121.366 119.600 -0.069 0.000 2.428 42 M HA 0.058 4.539 4.480 0.001 0.000 0.239 42 M C 1.058 177.310 176.300 -0.080 0.000 1.121 42 M CA 0.348 55.642 55.300 -0.008 0.000 1.019 42 M CB -0.499 32.110 32.600 0.015 0.000 1.485 42 M HN 0.925 nan 8.290 nan 0.000 0.484 43 N N -0.037 118.563 118.700 -0.166 0.000 2.276 43 N HA 0.032 4.772 4.740 0.001 0.000 0.212 43 N C 0.912 176.289 175.510 -0.221 0.000 1.127 43 N CA -0.030 52.908 53.050 -0.188 0.000 0.834 43 N CB -0.692 37.673 38.487 -0.202 0.000 1.014 43 N HN 0.009 nan 8.380 nan 0.000 0.491 44 V N 0.907 120.625 119.914 -0.328 0.000 2.278 44 V HA -0.288 3.832 4.120 0.001 0.000 0.251 44 V C 1.411 177.426 176.094 -0.133 0.000 1.062 44 V CA 2.209 64.302 62.300 -0.346 0.000 1.038 44 V CB -0.461 30.931 31.823 -0.719 0.000 0.646 44 V HN 0.315 nan 8.190 nan 0.000 0.447 45 D N -0.670 119.709 120.400 -0.035 0.000 2.309 45 D HA -0.085 4.556 4.640 0.001 0.000 0.212 45 D C 1.890 178.270 176.300 0.134 0.000 0.968 45 D CA 0.864 54.971 54.000 0.178 0.000 0.882 45 D CB 0.075 41.037 40.800 0.271 0.000 0.918 45 D HN 0.390 nan 8.370 nan 0.000 0.503 46 V N 0.219 120.140 119.914 0.012 0.000 2.492 46 V HA -0.044 4.076 4.120 0.001 0.000 0.241 46 V C 2.532 178.615 176.094 -0.017 0.000 1.041 46 V CA 0.426 62.723 62.300 -0.004 0.000 1.057 46 V CB -0.145 31.632 31.823 -0.077 0.000 0.711 46 V HN 0.128 nan 8.190 nan 0.000 0.468 47 L N -0.264 120.906 121.223 -0.087 0.000 2.012 47 L HA -0.213 4.127 4.340 0.001 0.000 0.210 47 L C 2.458 179.336 176.870 0.012 0.000 1.073 47 L CA 1.708 56.488 54.840 -0.100 0.000 0.748 47 L CB -0.650 41.218 42.059 -0.318 0.000 0.891 47 L HN 0.303 nan 8.230 nan 0.000 0.431 48 L N -0.166 121.053 121.223 -0.006 0.000 1.976 48 L HA -0.138 4.203 4.340 0.001 0.000 0.209 48 L C -0.031 176.715 176.870 -0.208 0.000 1.071 48 L CA 1.428 56.212 54.840 -0.093 0.000 0.746 48 L CB -2.180 39.826 42.059 -0.088 0.000 0.890 48 L HN 0.254 nan 8.230 nan 0.000 0.432 49 P HA -0.115 nan 4.420 nan 0.000 0.220 49 P C 1.452 178.755 177.300 0.005 0.000 1.148 49 P CA 1.421 64.493 63.100 -0.045 0.000 0.803 49 P CB -0.089 31.705 31.700 0.157 0.000 0.782 50 T N 0.086 114.669 114.554 0.049 0.000 2.857 50 T HA -0.001 4.350 4.350 0.001 0.000 0.266 50 T C 2.082 176.859 174.700 0.130 0.000 1.048 50 T CA 1.492 63.663 62.100 0.118 0.000 1.139 50 T CB -0.656 68.285 68.868 0.122 0.000 0.874 50 T HN 0.074 nan 8.240 nan 0.000 0.455 51 A N 0.942 123.813 122.820 0.084 0.000 1.930 51 A HA -0.015 4.305 4.320 0.001 0.000 0.217 51 A C 2.543 180.122 177.584 -0.009 0.000 1.175 51 A CA 1.143 53.221 52.037 0.068 0.000 0.627 51 A CB -0.906 18.131 19.000 0.062 0.000 0.815 51 A HN 0.349 nan 8.150 nan 0.000 0.443 52 V N -0.915 118.957 119.914 -0.071 0.000 2.307 52 V HA -0.300 3.821 4.120 0.001 0.000 0.245 52 V C 2.659 178.712 176.094 -0.068 0.000 1.045 52 V CA 1.962 64.205 62.300 -0.096 0.000 1.024 52 V CB -1.083 30.647 31.823 -0.154 0.000 0.651 52 V HN 0.708 nan 8.190 nan 0.000 0.449 53 C N -0.210 119.065 119.300 -0.041 0.000 2.413 53 C HA -0.219 4.242 4.460 0.001 0.000 0.276 53 C C 2.816 177.745 174.990 -0.102 0.000 1.236 53 C CA 1.705 60.693 59.018 -0.050 0.000 1.735 53 C CB -0.934 26.805 27.740 -0.002 0.000 2.031 53 C HN 0.613 nan 8.230 nan 0.000 0.474 54 K N 0.519 120.863 120.400 -0.093 0.000 2.020 54 K HA -0.214 4.106 4.320 0.001 0.000 0.212 54 K C 2.272 178.786 176.600 -0.144 0.000 1.050 54 K CA 1.721 57.893 56.287 -0.192 0.000 0.929 54 K CB -0.232 32.249 32.500 -0.032 0.000 0.714 54 K HN 0.455 nan 8.250 nan 0.000 0.443 55 R N 0.001 120.450 120.500 -0.085 0.000 2.096 55 R HA -0.082 4.259 4.340 0.001 0.000 0.235 55 R C 2.330 178.581 176.300 -0.081 0.000 1.127 55 R CA 1.300 57.355 56.100 -0.075 0.000 0.968 55 R CB -0.250 30.015 30.300 -0.060 0.000 0.861 55 R HN 0.080 nan 8.270 nan 0.000 0.440 56 V N 0.942 120.804 119.914 -0.087 0.000 2.358 56 V HA -0.218 3.903 4.120 0.001 0.000 0.246 56 V C 2.416 178.457 176.094 -0.088 0.000 1.047 56 V CA 1.947 64.197 62.300 -0.083 0.000 1.035 56 V CB -0.634 31.134 31.823 -0.091 0.000 0.658 56 V HN 0.407 nan 8.190 nan 0.000 0.452 57 A N -0.251 122.500 122.820 -0.115 0.000 1.902 57 A HA -0.254 4.067 4.320 0.001 0.000 0.217 57 A C 2.128 179.641 177.584 -0.118 0.000 1.181 57 A CA 1.916 53.876 52.037 -0.130 0.000 0.623 57 A CB -0.490 18.396 19.000 -0.189 0.000 0.818 57 A HN 0.638 nan 8.150 nan 0.000 0.443 58 E N -0.683 119.445 120.200 -0.120 0.000 2.204 58 E HA -0.149 4.202 4.350 0.001 0.000 0.194 58 E C 2.183 178.742 176.600 -0.068 0.000 0.989 58 E CA 0.867 57.210 56.400 -0.095 0.000 0.824 58 E CB -0.105 29.541 29.700 -0.089 0.000 0.756 58 E HN 0.561 nan 8.360 nan 0.000 0.477 59 R N 0.374 120.837 120.500 -0.062 0.000 2.140 59 R HA 0.084 4.424 4.340 0.001 0.000 0.213 59 R C 2.294 178.570 176.300 -0.040 0.000 1.059 59 R CA 0.831 56.904 56.100 -0.045 0.000 1.000 59 R CB 0.057 30.333 30.300 -0.040 0.000 0.910 59 R HN 0.279 nan 8.270 nan 0.000 0.455 60 I N -4.036 116.506 120.570 -0.046 0.000 4.082 60 I HA 0.444 4.614 4.170 0.001 0.000 0.337 60 I C 0.522 176.611 176.117 -0.046 0.000 1.352 60 I CA 0.172 61.450 61.300 -0.036 0.000 1.097 60 I CB 1.038 39.022 38.000 -0.026 0.000 1.048 60 I HN 0.128 nan 8.210 nan 0.000 0.393 61 G N 2.033 110.797 108.800 -0.060 0.000 2.212 61 G HA2 -0.087 3.874 3.960 0.001 0.000 0.255 61 G HA3 -0.087 3.874 3.960 0.001 0.000 0.255 61 G C 0.129 174.980 174.900 -0.082 0.000 1.062 61 G CA 0.093 45.153 45.100 -0.067 0.000 0.815 61 G HN 0.921 nan 8.290 nan 0.000 0.497 62 A N -0.882 121.881 122.820 -0.095 0.000 2.263 62 A HA 0.977 5.298 4.320 0.001 0.000 0.318 62 A C 0.169 177.688 177.584 -0.109 0.000 1.111 62 A CA -0.688 51.284 52.037 -0.109 0.000 0.901 62 A CB 1.117 20.048 19.000 -0.115 0.000 1.280 62 A HN 0.861 nan 8.150 nan 0.000 0.503 63 L N -0.182 120.987 121.223 -0.090 0.000 2.341 63 L HA 0.604 4.944 4.340 0.001 0.000 0.267 63 L C -1.158 175.684 176.870 -0.046 0.000 1.009 63 L CA -1.012 53.791 54.840 -0.060 0.000 0.819 63 L CB 2.116 44.189 42.059 0.023 0.000 1.323 63 L HN 0.399 nan 8.230 nan 0.000 0.425 64 V N 2.614 122.493 119.914 -0.057 0.000 2.448 64 V HA 0.419 4.539 4.120 0.001 0.000 0.295 64 V C 0.284 176.480 176.094 0.171 0.000 1.025 64 V CA -0.603 61.708 62.300 0.018 0.000 0.859 64 V CB 1.646 33.412 31.823 -0.094 0.000 0.988 64 V HN 0.629 nan 8.190 nan 0.000 0.431 65 M N 4.865 124.557 119.600 0.154 0.000 2.247 65 M HA 0.410 4.890 4.480 0.001 0.000 0.326 65 M C -2.408 173.988 176.300 0.160 0.000 1.134 65 M CA -2.185 53.206 55.300 0.152 0.000 1.136 65 M CB 0.384 33.057 32.600 0.123 0.000 1.454 65 M HN 0.270 nan 8.290 nan 0.000 0.467 66 P HA 0.077 nan 4.420 nan 0.000 0.264 66 P C 0.006 177.352 177.300 0.077 0.000 1.193 66 P CA 0.143 63.289 63.100 0.076 0.000 0.763 66 P CB 0.266 31.992 31.700 0.043 0.000 0.810 67 G N 3.263 112.102 108.800 0.066 0.000 2.503 67 G HA2 0.332 4.292 3.960 0.001 0.000 0.257 67 G HA3 0.332 4.292 3.960 0.001 0.000 0.257 67 G C -0.475 174.459 174.900 0.057 0.000 1.214 67 G CA -0.676 44.465 45.100 0.068 0.000 0.839 67 G HN 0.427 nan 8.290 nan 0.000 0.559 68 L N 1.992 123.260 121.223 0.075 0.000 2.369 68 L HA 0.112 4.452 4.340 0.001 0.000 0.279 68 L C 1.393 178.295 176.870 0.053 0.000 1.108 68 L CA -0.580 54.313 54.840 0.087 0.000 0.852 68 L CB 1.282 43.407 42.059 0.110 0.000 1.169 68 L HN 0.564 nan 8.230 nan 0.000 0.452 69 Q N 2.555 122.370 119.800 0.025 0.000 2.245 69 Q HA -0.005 4.336 4.340 0.001 0.000 0.201 69 Q C -0.470 175.324 176.000 -0.343 0.000 0.955 69 Q CA 1.123 56.819 55.803 -0.177 0.000 0.870 69 Q CB 0.016 28.584 28.738 -0.283 0.000 0.945 69 Q HN 0.507 nan 8.270 nan 0.000 0.461 70 Y N -0.295 120.007 120.300 0.002 0.000 2.352 70 Y HA 0.605 5.156 4.550 0.001 0.000 0.339 70 Y C 0.802 176.710 175.900 0.013 0.000 0.992 70 Y CA -0.724 57.369 58.100 -0.012 0.000 1.100 70 Y CB 1.783 40.235 38.460 -0.014 0.000 1.192 70 Y HN -0.103 nan 8.280 nan 0.000 0.458 71 G N 0.827 109.694 108.800 0.112 0.000 3.016 71 G HA2 0.296 4.256 3.960 0.001 0.000 0.270 71 G HA3 0.296 4.256 3.960 0.001 0.000 0.270 71 G C -1.776 173.239 174.900 0.191 0.000 1.352 71 G CA -0.694 44.508 45.100 0.170 0.000 1.060 71 G HN 0.508 nan 8.290 nan 0.000 0.538 72 Y N 0.620 121.039 120.300 0.198 0.000 2.330 72 Y HA 0.326 4.876 4.550 0.001 0.000 0.341 72 Y C 1.154 177.167 175.900 0.189 0.000 1.278 72 Y CA -0.117 58.026 58.100 0.071 0.000 1.453 72 Y CB 0.553 39.010 38.460 -0.005 0.000 1.342 72 Y HN 0.373 nan 8.280 nan 0.000 0.590 73 K N 2.394 122.124 120.400 -1.117 0.000 2.530 73 K HA -0.010 4.310 4.320 0.001 0.000 0.280 73 K C 0.105 176.619 176.600 -0.144 0.000 1.004 73 K CA 0.370 56.286 56.287 -0.617 0.000 1.071 73 K CB 0.181 32.205 32.500 -0.793 0.000 0.876 73 K HN 0.566 nan 8.250 nan 0.000 0.487 74 S N 3.162 118.880 115.700 0.031 0.000 2.516 74 S HA -0.013 4.458 4.470 0.001 0.000 0.282 74 S C -0.287 174.370 174.600 0.095 0.000 1.286 74 S CA -0.639 57.627 58.200 0.109 0.000 1.066 74 S CB 0.344 63.578 63.200 0.056 0.000 0.884 74 S HN 0.287 nan 8.310 nan 0.000 0.491 75 Q N 3.172 123.026 119.800 0.090 0.000 2.230 75 Q HA 0.201 4.541 4.340 0.001 0.000 0.253 75 Q C 1.026 177.013 176.000 -0.022 0.000 0.919 75 Q CA -0.359 55.503 55.803 0.099 0.000 0.908 75 Q CB 1.258 30.082 28.738 0.143 0.000 1.245 75 Q HN 0.914 nan 8.270 nan 0.000 0.437 76 Q N 2.504 122.280 119.800 -0.040 0.000 2.045 76 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 76 Q C 0.805 176.588 176.000 -0.362 0.000 0.991 76 Q CA 2.001 57.737 55.803 -0.112 0.000 0.851 76 Q CB 0.233 28.892 28.738 -0.133 0.000 0.911 76 Q HN 0.458 nan 8.270 nan 0.000 0.418 77 K N -0.477 119.565 120.400 -0.597 0.000 2.439 77 K HA -0.041 4.279 4.320 0.001 0.000 0.197 77 K C 1.879 178.206 176.600 -0.454 0.000 1.041 77 K CA 1.137 56.887 56.287 -0.895 0.000 0.970 77 K CB 0.254 32.274 32.500 -0.800 0.000 0.773 77 K HN 0.310 nan 8.250 nan 0.000 0.479 78 S N -1.721 113.792 115.700 -0.312 0.000 2.613 78 S HA 0.096 4.566 4.470 0.001 0.000 0.235 78 S C 1.564 175.943 174.600 -0.368 0.000 1.073 78 S CA 0.091 58.107 58.200 -0.306 0.000 0.899 78 S CB 0.832 63.891 63.200 -0.236 0.000 0.818 78 S HN 0.212 nan 8.310 nan 0.000 0.484 79 G N -0.469 108.078 108.800 -0.420 0.000 3.829 79 G HA2 0.524 4.484 3.960 0.001 0.000 0.279 79 G HA3 0.524 4.484 3.960 0.001 0.000 0.279 79 G C 0.904 175.396 174.900 -0.680 0.000 1.008 79 G CA 0.008 44.571 45.100 -0.895 0.000 0.840 79 G HN 1.250 nan 8.290 nan 0.000 0.474 80 G N -0.704 107.923 108.800 -0.289 0.000 2.317 80 G HA2 0.316 4.276 3.960 0.001 0.000 0.227 80 G HA3 0.316 4.276 3.960 0.001 0.000 0.227 80 G C 0.928 175.960 174.900 0.220 0.000 1.042 80 G CA 0.791 45.856 45.100 -0.059 0.000 0.623 80 G HN 2.284 nan 8.290 nan 0.000 0.509 81 G N -0.924 107.961 108.800 0.140 0.000 2.465 81 G HA2 0.294 4.254 3.960 0.001 0.000 0.681 81 G HA3 0.294 4.254 3.960 0.001 0.000 0.681 81 G C -0.413 174.684 174.900 0.329 0.000 1.340 81 G CA 0.370 45.675 45.100 0.341 0.000 0.884 81 G HN 1.095 nan 8.290 nan 0.000 0.650 82 N N 0.035 118.917 118.700 0.303 0.000 2.362 82 N HA 0.108 4.848 4.740 0.001 0.000 0.211 82 N C 1.582 177.231 175.510 0.233 0.000 1.170 82 N CA 0.664 53.833 53.050 0.198 0.000 0.828 82 N CB 0.002 38.551 38.487 0.104 0.000 1.034 82 N HN 0.664 nan 8.380 nan 0.000 0.475 83 H N -2.096 117.071 119.070 0.162 0.000 2.622 83 H HA 0.125 4.682 4.556 0.001 0.000 0.269 83 H C -0.259 175.092 175.328 0.038 0.000 0.977 83 H CA -0.391 55.694 56.048 0.062 0.000 1.179 83 H CB -0.419 29.334 29.762 -0.014 0.000 1.458 83 H HN 0.019 nan 8.280 nan 0.000 0.531 84 F N 4.247 123.973 119.950 -0.373 0.000 2.418 84 F HA 0.304 4.831 4.527 0.001 0.000 0.341 84 F C -1.536 174.213 175.800 -0.086 0.000 1.120 84 F CA -2.009 55.840 58.000 -0.252 0.000 1.232 84 F CB 0.590 39.456 39.000 -0.224 0.000 1.175 84 F HN 0.057 nan 8.300 nan 0.000 0.569 85 P HA 0.297 nan 4.420 nan 0.000 0.276 85 P C 0.495 177.860 177.300 0.109 0.000 1.252 85 P CA 0.330 63.485 63.100 0.091 0.000 0.802 85 P CB 1.388 33.124 31.700 0.060 0.000 1.035 86 G N 0.524 109.369 108.800 0.075 0.000 2.812 86 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 86 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 86 G C 0.313 175.248 174.900 0.058 0.000 1.275 86 G CA 0.308 45.446 45.100 0.064 0.000 0.769 86 G HN 0.699 nan 8.290 nan 0.000 0.527 87 T N 2.897 117.490 114.554 0.065 0.000 2.829 87 T HA 0.466 4.817 4.350 0.001 0.000 0.293 87 T C 0.036 174.769 174.700 0.055 0.000 0.970 87 T CA 1.350 63.477 62.100 0.045 0.000 1.168 87 T CB 0.731 69.625 68.868 0.042 0.000 0.911 87 T HN 0.465 nan 8.240 nan 0.000 0.535 88 T N 4.079 118.674 114.554 0.068 0.000 2.892 88 T HA 0.445 4.795 4.350 0.001 0.000 0.311 88 T C -0.221 174.558 174.700 0.133 0.000 1.033 88 T CA -0.701 61.469 62.100 0.117 0.000 0.991 88 T CB 0.919 69.919 68.868 0.220 0.000 0.981 88 T HN 0.459 nan 8.240 nan 0.000 0.457 89 S N 2.954 118.680 115.700 0.043 0.000 2.568 89 S HA 0.683 5.154 4.470 0.001 0.000 0.302 89 S C -0.065 174.508 174.600 -0.045 0.000 1.082 89 S CA -0.936 57.260 58.200 -0.007 0.000 1.009 89 S CB 1.116 64.252 63.200 -0.107 0.000 1.069 89 S HN 0.487 nan 8.310 nan 0.000 0.500 90 L N 1.403 122.604 121.223 -0.036 0.000 2.399 90 L HA 0.482 4.822 4.340 0.001 0.000 0.265 90 L C -0.000 176.822 176.870 -0.079 0.000 1.089 90 L CA -1.022 53.789 54.840 -0.049 0.000 0.802 90 L CB 0.523 42.582 42.059 -0.001 0.000 1.180 90 L HN 0.481 nan 8.230 nan 0.000 0.454 91 D N 0.581 120.947 120.400 -0.056 0.000 2.344 91 D HA 0.118 4.759 4.640 0.001 0.000 0.244 91 D C 0.969 177.237 176.300 -0.054 0.000 1.134 91 D CA 0.311 54.292 54.000 -0.031 0.000 0.930 91 D CB 1.623 42.409 40.800 -0.024 0.000 1.175 91 D HN 0.675 nan 8.370 nan 0.000 0.437 92 G N 0.865 109.585 108.800 -0.134 0.000 2.440 92 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 92 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 92 G C 1.411 176.209 174.900 -0.170 0.000 1.154 92 G CA 1.191 45.906 45.100 -0.641 0.000 0.767 92 G HN 0.539 nan 8.290 nan 0.000 0.552 93 A N 0.252 123.055 122.820 -0.029 0.000 1.940 93 A HA -0.039 4.282 4.320 0.001 0.000 0.219 93 A C 2.537 180.129 177.584 0.012 0.000 1.176 93 A CA 2.504 54.555 52.037 0.024 0.000 0.631 93 A CB -0.894 18.119 19.000 0.022 0.000 0.814 93 A HN 0.326 nan 8.150 nan 0.000 0.446 94 T N -0.021 114.527 114.554 -0.010 0.000 2.737 94 T HA -0.122 4.228 4.350 0.001 0.000 0.265 94 T C 1.836 176.544 174.700 0.014 0.000 1.038 94 T CA 1.474 63.570 62.100 -0.006 0.000 1.144 94 T CB -0.359 68.496 68.868 -0.023 0.000 0.866 94 T HN 0.330 nan 8.240 nan 0.000 0.434 95 L N 1.164 122.397 121.223 0.017 0.000 2.056 95 L HA -0.027 4.313 4.340 0.001 0.000 0.207 95 L C 2.462 179.383 176.870 0.085 0.000 1.078 95 L CA 1.857 56.734 54.840 0.062 0.000 0.749 95 L CB -1.334 40.771 42.059 0.077 0.000 0.901 95 L HN 0.159 nan 8.230 nan 0.000 0.433 96 T N -0.449 114.164 114.554 0.098 0.000 2.746 96 T HA -0.111 4.239 4.350 0.001 0.000 0.267 96 T C 1.665 176.398 174.700 0.056 0.000 1.039 96 T CA 1.331 63.496 62.100 0.108 0.000 1.142 96 T CB -0.855 68.097 68.868 0.140 0.000 0.866 96 T HN 0.597 nan 8.240 nan 0.000 0.444 97 G N 0.699 109.523 108.800 0.040 0.000 2.422 97 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 97 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 97 G C 1.700 176.610 174.900 0.017 0.000 1.140 97 G CA 1.326 46.439 45.100 0.020 0.000 0.775 97 G HN 0.435 nan 8.290 nan 0.000 0.545 98 T N 0.759 115.330 114.554 0.029 0.000 2.737 98 T HA -0.093 4.258 4.350 0.001 0.000 0.265 98 T C 2.574 177.293 174.700 0.031 0.000 1.038 98 T CA 1.178 63.296 62.100 0.031 0.000 1.144 98 T CB -0.255 68.642 68.868 0.047 0.000 0.866 98 T HN 0.053 nan 8.240 nan 0.000 0.434 99 V N 1.653 121.592 119.914 0.042 0.000 2.287 99 V HA -0.239 3.882 4.120 0.001 0.000 0.248 99 V C 2.663 178.758 176.094 0.002 0.000 1.053 99 V CA 2.000 64.323 62.300 0.037 0.000 1.027 99 V CB -0.707 31.147 31.823 0.052 0.000 0.646 99 V HN 0.516 nan 8.190 nan 0.000 0.447 100 Q N -0.336 119.460 119.800 -0.008 0.000 2.096 100 Q HA -0.273 4.067 4.340 0.001 0.000 0.204 100 Q C 1.917 177.885 176.000 -0.053 0.000 0.982 100 Q CA 2.189 57.968 55.803 -0.041 0.000 0.850 100 Q CB -0.144 28.575 28.738 -0.031 0.000 0.901 100 Q HN 0.637 nan 8.270 nan 0.000 0.422 101 D N 0.307 120.689 120.400 -0.030 0.000 2.117 101 D HA -0.114 4.527 4.640 0.001 0.000 0.198 101 D C 1.910 178.185 176.300 -0.042 0.000 0.982 101 D CA 1.018 54.998 54.000 -0.033 0.000 0.828 101 D CB -0.146 40.645 40.800 -0.015 0.000 0.967 101 D HN 0.369 nan 8.370 nan 0.000 0.464 102 I N 0.622 121.179 120.570 -0.022 0.000 2.252 102 I HA -0.207 3.963 4.170 0.001 0.000 0.245 102 I C 2.341 178.436 176.117 -0.037 0.000 1.102 102 I CA 0.718 62.011 61.300 -0.011 0.000 1.385 102 I CB -0.106 37.911 38.000 0.028 0.000 1.064 102 I HN -0.051 nan 8.210 nan 0.000 0.414 103 I N 0.280 120.809 120.570 -0.068 0.000 2.286 103 I HA -0.290 3.880 4.170 0.001 0.000 0.248 103 I C 2.786 178.762 176.117 -0.235 0.000 1.115 103 I CA 1.161 62.363 61.300 -0.163 0.000 1.392 103 I CB -0.434 37.405 38.000 -0.268 0.000 1.065 103 I HN 0.206 nan 8.210 nan 0.000 0.418 104 R N 0.998 121.389 120.500 -0.183 0.000 2.083 104 R HA -0.196 4.145 4.340 0.001 0.000 0.237 104 R C 2.178 178.391 176.300 -0.145 0.000 1.137 104 R CA 1.564 57.568 56.100 -0.160 0.000 0.951 104 R CB -0.060 30.175 30.300 -0.109 0.000 0.851 104 R HN 0.314 nan 8.270 nan 0.000 0.434 105 E N 0.626 120.731 120.200 -0.158 0.000 2.072 105 E HA -0.166 4.184 4.350 0.001 0.000 0.191 105 E C 2.146 178.413 176.600 -0.555 0.000 0.985 105 E CA 0.976 57.212 56.400 -0.274 0.000 0.801 105 E CB -0.128 29.451 29.700 -0.202 0.000 0.750 105 E HN 0.425 nan 8.360 nan 0.000 0.452 106 L N 0.457 121.503 121.223 -0.294 0.000 2.083 106 L HA -0.137 4.203 4.340 0.001 0.000 0.209 106 L C 2.543 179.476 176.870 0.106 0.000 1.083 106 L CA 1.016 55.802 54.840 -0.091 0.000 0.752 106 L CB -0.517 41.680 42.059 0.230 0.000 0.899 106 L HN 0.056 nan 8.230 nan 0.000 0.433 107 A N 0.103 123.004 122.820 0.134 0.000 1.969 107 A HA -0.222 4.099 4.320 0.001 0.000 0.218 107 A C 2.445 180.092 177.584 0.106 0.000 1.169 107 A CA 1.527 53.697 52.037 0.221 0.000 0.635 107 A CB -0.522 18.498 19.000 0.032 0.000 0.810 107 A HN 0.356 nan 8.150 nan 0.000 0.445 108 R N -0.870 119.627 120.500 -0.004 0.000 2.092 108 R HA -0.149 4.191 4.340 0.001 0.000 0.231 108 R C 1.828 178.218 176.300 0.151 0.000 1.119 108 R CA 1.682 57.803 56.100 0.035 0.000 0.970 108 R CB -0.462 29.831 30.300 -0.010 0.000 0.864 108 R HN 0.784 nan 8.270 nan 0.000 0.440 109 H N -1.797 117.360 119.070 0.145 0.000 2.457 109 H HA 0.020 4.576 4.556 0.001 0.000 0.294 109 H C 1.144 176.548 175.328 0.127 0.000 1.064 109 H CA 0.449 56.604 56.048 0.179 0.000 1.330 109 H CB 0.327 30.272 29.762 0.305 0.000 1.395 109 H HN 0.613 nan 8.280 nan 0.000 0.541 110 G N -0.123 108.812 108.800 0.225 0.000 2.192 110 G HA2 -0.204 3.756 3.960 0.001 0.000 0.193 110 G HA3 -0.204 3.756 3.960 0.001 0.000 0.193 110 G C 0.355 175.304 174.900 0.082 0.000 0.999 110 G CA -0.108 45.070 45.100 0.131 0.000 0.659 110 G HN 0.614 nan 8.290 nan 0.000 0.503 111 A N -0.001 122.889 122.820 0.117 0.000 2.386 111 A HA 0.750 5.070 4.320 0.001 0.000 0.248 111 A C 1.208 178.687 177.584 -0.176 0.000 1.082 111 A CA 0.398 52.429 52.037 -0.011 0.000 0.789 111 A CB 0.349 19.393 19.000 0.074 0.000 1.025 111 A HN 0.312 nan 8.150 nan 0.000 0.490 112 R N 0.301 120.518 120.500 -0.472 0.000 2.519 112 R HA 0.151 4.492 4.340 0.001 0.000 0.375 112 R C -0.631 175.076 176.300 -0.988 0.000 0.926 112 R CA 0.155 55.748 56.100 -0.845 0.000 1.166 112 R CB 0.502 30.628 30.300 -0.291 0.000 1.626 112 R HN 0.790 nan 8.270 nan 0.000 0.529 113 R N 0.701 120.726 120.500 -0.792 0.000 2.538 113 R HA 0.519 4.860 4.340 0.001 0.000 0.292 113 R C -1.378 174.598 176.300 -0.539 0.000 1.008 113 R CA -0.812 54.909 56.100 -0.632 0.000 0.896 113 R CB 2.286 32.140 30.300 -0.742 0.000 1.187 113 R HN -0.152 nan 8.270 nan 0.000 0.440 114 L N 2.335 123.386 121.223 -0.286 0.000 2.455 114 L HA 0.533 4.873 4.340 0.001 0.000 0.264 114 L C -1.602 175.300 176.870 0.055 0.000 0.968 114 L CA -0.704 54.106 54.840 -0.051 0.000 0.827 114 L CB 2.556 44.749 42.059 0.224 0.000 1.317 114 L HN 0.383 nan 8.230 nan 0.000 0.407 115 V N 6.026 125.955 119.914 0.025 0.000 2.378 115 V HA 0.452 4.573 4.120 0.001 0.000 0.288 115 V C -0.233 175.912 176.094 0.084 0.000 1.016 115 V CA -0.439 61.918 62.300 0.095 0.000 0.840 115 V CB 1.518 33.378 31.823 0.061 0.000 0.994 115 V HN 0.605 nan 8.190 nan 0.000 0.431 116 L N 5.662 126.945 121.223 0.101 0.000 2.257 116 L HA 0.550 4.890 4.340 0.001 0.000 0.290 116 L C -0.028 176.885 176.870 0.073 0.000 1.044 116 L CA 0.030 54.923 54.840 0.088 0.000 0.810 116 L CB 1.230 43.343 42.059 0.089 0.000 1.193 116 L HN 0.616 nan 8.230 nan 0.000 0.425 117 M N 4.618 124.261 119.600 0.073 0.000 2.047 117 M HA 0.293 4.773 4.480 0.001 0.000 0.342 117 M C -0.567 175.790 176.300 0.095 0.000 1.058 117 M CA -0.530 54.811 55.300 0.068 0.000 0.991 117 M CB 0.767 33.408 32.600 0.067 0.000 1.474 117 M HN 0.468 nan 8.290 nan 0.000 0.419 118 N N 2.683 121.413 118.700 0.050 0.000 2.514 118 N HA 0.464 5.205 4.740 0.001 0.000 0.277 118 N C 0.454 176.049 175.510 0.142 0.000 1.126 118 N CA 0.237 53.340 53.050 0.088 0.000 0.978 118 N CB 1.476 39.980 38.487 0.028 0.000 1.106 118 N HN 0.750 nan 8.380 nan 0.000 0.461 119 G N 0.738 109.759 108.800 0.367 0.000 3.274 119 G HA2 -0.013 3.948 3.960 0.001 0.000 0.250 119 G HA3 -0.013 3.948 3.960 0.001 0.000 0.250 119 G C -0.617 174.752 174.900 0.780 0.000 1.024 119 G CA -0.026 45.472 45.100 0.663 0.000 0.840 119 G HN 0.687 nan 8.290 nan 0.000 0.522 120 H N -0.606 118.774 119.070 0.515 0.000 2.860 120 H HA 0.368 4.924 4.556 0.001 0.000 0.312 120 H C 0.653 176.271 175.328 0.483 0.000 0.995 120 H CA -1.324 54.990 56.048 0.443 0.000 1.311 120 H CB 0.703 30.648 29.762 0.305 0.000 1.478 120 H HN 0.003 nan 8.280 nan 0.000 0.508 121 Y N 3.777 124.154 120.300 0.130 0.000 2.096 121 Y HA -0.319 4.231 4.550 0.001 0.000 0.278 121 Y C 1.492 177.381 175.900 -0.019 0.000 1.192 121 Y CA 2.543 60.710 58.100 0.112 0.000 1.143 121 Y CB 0.203 38.623 38.460 -0.067 0.000 0.963 121 Y HN 0.724 nan 8.280 nan 0.000 0.505 122 E N -0.095 119.957 120.200 -0.247 0.000 2.409 122 E HA -0.150 4.201 4.350 0.001 0.000 0.198 122 E C 1.651 178.349 176.600 0.164 0.000 1.024 122 E CA 0.913 57.291 56.400 -0.036 0.000 0.861 122 E CB -0.239 29.531 29.700 0.117 0.000 0.788 122 E HN 0.493 nan 8.360 nan 0.000 0.521 123 N N -0.249 118.546 118.700 0.158 0.000 2.270 123 N HA -0.045 4.696 4.740 0.001 0.000 0.181 123 N C 1.424 177.029 175.510 0.159 0.000 1.016 123 N CA 0.680 53.906 53.050 0.294 0.000 0.870 123 N CB -0.177 38.494 38.487 0.307 0.000 0.979 123 N HN 0.001 nan 8.380 nan 0.000 0.431 124 S N 1.349 117.045 115.700 -0.006 0.000 2.422 124 S HA -0.216 4.254 4.470 0.001 0.000 0.248 124 S C 1.865 176.385 174.600 -0.134 0.000 1.069 124 S CA 1.472 59.616 58.200 -0.094 0.000 1.214 124 S CB -0.243 62.830 63.200 -0.212 0.000 1.122 124 S HN 0.295 nan 8.310 nan 0.000 0.432 125 M N -0.177 119.256 119.600 -0.278 0.000 2.229 125 M HA 0.038 4.518 4.480 0.001 0.000 0.264 125 M C 1.830 177.847 176.300 -0.472 0.000 1.063 125 M CA 1.251 56.298 55.300 -0.421 0.000 1.114 125 M CB -1.493 30.748 32.600 -0.598 0.000 1.387 125 M HN 0.275 nan 8.290 nan 0.000 0.420 126 F N 0.115 119.990 119.950 -0.124 0.000 2.293 126 F HA -0.012 4.515 4.527 0.001 0.000 0.297 126 F C 2.298 178.075 175.800 -0.039 0.000 1.089 126 F CA 0.675 58.619 58.000 -0.094 0.000 1.377 126 F CB -0.884 38.054 39.000 -0.104 0.000 1.051 126 F HN 0.032 nan 8.300 nan 0.000 0.511 127 I N -0.780 119.856 120.570 0.110 0.000 2.202 127 I HA -0.242 3.929 4.170 0.001 0.000 0.242 127 I C 2.293 178.422 176.117 0.021 0.000 1.091 127 I CA 0.833 62.179 61.300 0.077 0.000 1.368 127 I CB -0.552 37.490 38.000 0.070 0.000 1.058 127 I HN -0.100 nan 8.210 nan 0.000 0.410 128 V N 0.858 120.755 119.914 -0.028 0.000 2.332 128 V HA -0.312 3.809 4.120 0.001 0.000 0.248 128 V C 2.527 178.592 176.094 -0.049 0.000 1.055 128 V CA 2.292 64.563 62.300 -0.048 0.000 1.038 128 V CB -0.628 31.142 31.823 -0.088 0.000 0.651 128 V HN 0.444 nan 8.190 nan 0.000 0.450 129 E N 0.747 120.909 120.200 -0.062 0.000 2.106 129 E HA -0.097 4.253 4.350 0.001 0.000 0.192 129 E C 2.180 178.770 176.600 -0.017 0.000 0.984 129 E CA 1.442 57.814 56.400 -0.046 0.000 0.806 129 E CB -0.712 28.960 29.700 -0.047 0.000 0.750 129 E HN 0.483 nan 8.360 nan 0.000 0.458 130 G N 0.689 109.495 108.800 0.009 0.000 2.418 130 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 130 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 130 G C 1.673 176.557 174.900 -0.026 0.000 1.158 130 G CA 0.989 46.093 45.100 0.007 0.000 0.771 130 G HN 0.325 nan 8.290 nan 0.000 0.545 131 I N 0.687 121.244 120.570 -0.022 0.000 2.179 131 I HA -0.147 4.024 4.170 0.001 0.000 0.242 131 I C 2.438 178.517 176.117 -0.063 0.000 1.088 131 I CA 1.598 62.876 61.300 -0.037 0.000 1.357 131 I CB -0.247 37.750 38.000 -0.004 0.000 1.051 131 I HN 0.132 nan 8.210 nan 0.000 0.409 132 D N 0.931 121.299 120.400 -0.053 0.000 2.097 132 D HA -0.167 4.473 4.640 0.001 0.000 0.195 132 D C 2.269 178.515 176.300 -0.090 0.000 0.989 132 D CA 1.335 55.296 54.000 -0.065 0.000 0.827 132 D CB -0.034 40.733 40.800 -0.054 0.000 0.966 132 D HN 0.205 nan 8.370 nan 0.000 0.456 133 L N -0.068 121.108 121.223 -0.078 0.000 2.083 133 L HA -0.115 4.226 4.340 0.001 0.000 0.209 133 L C 2.578 179.369 176.870 -0.132 0.000 1.083 133 L CA 1.094 55.881 54.840 -0.089 0.000 0.752 133 L CB -0.590 41.438 42.059 -0.052 0.000 0.899 133 L HN 0.087 nan 8.230 nan 0.000 0.433 134 A N 0.361 123.101 122.820 -0.134 0.000 1.873 134 A HA -0.143 4.178 4.320 0.001 0.000 0.215 134 A C 2.239 179.684 177.584 -0.233 0.000 1.186 134 A CA 1.258 53.185 52.037 -0.183 0.000 0.616 134 A CB -0.708 18.171 19.000 -0.202 0.000 0.823 134 A HN 0.340 nan 8.150 nan 0.000 0.442 135 L N -0.882 120.215 121.223 -0.210 0.000 2.127 135 L HA -0.206 4.135 4.340 0.001 0.000 0.211 135 L C 2.790 179.523 176.870 -0.228 0.000 1.089 135 L CA 1.730 56.454 54.840 -0.195 0.000 0.757 135 L CB -0.539 41.450 42.059 -0.116 0.000 0.899 135 L HN 0.510 nan 8.230 nan 0.000 0.434 136 R N 0.658 120.994 120.500 -0.273 0.000 2.073 136 R HA -0.188 4.152 4.340 0.001 0.000 0.234 136 R C 2.103 177.929 176.300 -0.790 0.000 1.134 136 R CA 1.718 57.544 56.100 -0.457 0.000 0.952 136 R CB -0.106 29.969 30.300 -0.374 0.000 0.850 136 R HN 0.396 nan 8.270 nan 0.000 0.433 137 E N 0.517 120.395 120.200 -0.536 0.000 2.077 137 E HA -0.188 4.162 4.350 0.001 0.000 0.193 137 E C 2.142 178.600 176.600 -0.236 0.000 0.989 137 E CA 1.372 57.535 56.400 -0.395 0.000 0.800 137 E CB -0.101 29.501 29.700 -0.162 0.000 0.746 137 E HN 0.384 nan 8.360 nan 0.000 0.452 138 L N 0.462 121.558 121.223 -0.211 0.000 2.079 138 L HA -0.221 4.119 4.340 0.001 0.000 0.210 138 L C 2.745 179.575 176.870 -0.067 0.000 1.081 138 L CA 1.264 56.032 54.840 -0.121 0.000 0.752 138 L CB -0.472 41.499 42.059 -0.146 0.000 0.896 138 L HN 0.099 nan 8.230 nan 0.000 0.433 139 R N -0.636 119.789 120.500 -0.126 0.000 2.081 139 R HA -0.202 4.138 4.340 0.001 0.000 0.235 139 R C 2.387 178.750 176.300 0.104 0.000 1.131 139 R CA 1.530 57.609 56.100 -0.035 0.000 0.960 139 R CB -0.197 30.056 30.300 -0.079 0.000 0.856 139 R HN 0.211 nan 8.270 nan 0.000 0.436 140 Y N -0.290 120.006 120.300 -0.007 0.000 2.352 140 Y HA 0.025 4.575 4.550 0.001 0.000 0.292 140 Y C 2.129 178.028 175.900 -0.002 0.000 1.136 140 Y CA 0.539 58.636 58.100 -0.005 0.000 1.227 140 Y CB -0.670 37.784 38.460 -0.010 0.000 0.991 140 Y HN 0.203 nan 8.280 nan 0.000 0.545 141 A N -0.767 122.138 122.820 0.141 0.000 2.251 141 A HA 0.420 4.741 4.320 0.001 0.000 0.209 141 A C 2.013 179.637 177.584 0.067 0.000 1.187 141 A CA 0.815 52.902 52.037 0.083 0.000 0.823 141 A CB -0.876 18.153 19.000 0.048 0.000 0.846 141 A HN 0.554 nan 8.150 nan 0.000 0.486 142 G N -0.922 107.922 108.800 0.074 0.000 2.132 142 G HA2 -0.198 3.762 3.960 0.001 0.000 0.234 142 G HA3 -0.198 3.762 3.960 0.001 0.000 0.234 142 G C -0.020 174.913 174.900 0.056 0.000 0.989 142 G CA 0.215 45.352 45.100 0.061 0.000 0.676 142 G HN 0.472 nan 8.290 nan 0.000 0.522 143 I N 0.539 121.141 120.570 0.054 0.000 2.328 143 I HA 0.347 4.518 4.170 0.001 0.000 0.287 143 I C 0.880 177.038 176.117 0.067 0.000 1.012 143 I CA -0.347 60.994 61.300 0.068 0.000 1.195 143 I CB 1.553 39.602 38.000 0.082 0.000 1.350 143 I HN 0.118 nan 8.210 nan 0.000 0.464 144 Q N 3.773 123.618 119.800 0.074 0.000 2.118 144 Q HA 0.059 4.399 4.340 0.001 0.000 0.219 144 Q C -0.134 175.919 176.000 0.087 0.000 0.794 144 Q CA -0.036 55.808 55.803 0.069 0.000 1.035 144 Q CB 0.752 29.519 28.738 0.049 0.000 1.177 144 Q HN 0.706 nan 8.270 nan 0.000 0.478 145 D N -0.538 119.929 120.400 0.111 0.000 2.538 145 D HA 0.016 4.656 4.640 0.001 0.000 0.231 145 D C -0.389 175.993 176.300 0.135 0.000 1.229 145 D CA -0.447 53.613 54.000 0.100 0.000 0.828 145 D CB -0.242 40.597 40.800 0.064 0.000 1.035 145 D HN -0.032 nan 8.370 nan 0.000 0.495 146 F N 2.015 121.988 119.950 0.040 0.000 2.411 146 F HA 0.369 4.896 4.527 0.001 0.000 0.355 146 F C 0.164 176.009 175.800 0.076 0.000 1.117 146 F CA -0.789 57.243 58.000 0.053 0.000 1.139 146 F CB 1.100 40.118 39.000 0.029 0.000 1.120 146 F HN -0.267 nan 8.300 nan 0.000 0.493 147 K N 5.515 126.024 120.400 0.182 0.000 2.244 147 K HA 0.703 5.023 4.320 0.001 0.000 0.260 147 K C -1.895 174.931 176.600 0.376 0.000 0.951 147 K CA -0.668 55.781 56.287 0.270 0.000 0.826 147 K CB 1.564 34.191 32.500 0.211 0.000 1.108 147 K HN 0.506 nan 8.250 nan 0.000 0.433 148 V N 3.990 124.109 119.914 0.341 0.000 2.604 148 V HA 0.432 4.553 4.120 0.001 0.000 0.305 148 V C -0.764 175.479 176.094 0.249 0.000 1.043 148 V CA -0.940 61.561 62.300 0.334 0.000 0.888 148 V CB 1.895 33.881 31.823 0.272 0.000 0.995 148 V HN 0.540 nan 8.190 nan 0.000 0.429 149 V N 4.676 124.761 119.914 0.285 0.000 2.495 149 V HA 0.615 4.736 4.120 0.001 0.000 0.298 149 V C -0.492 175.695 176.094 0.155 0.000 1.031 149 V CA -0.598 61.821 62.300 0.197 0.000 0.871 149 V CB 2.072 34.051 31.823 0.260 0.000 0.988 149 V HN 0.644 nan 8.190 nan 0.000 0.432 150 V N 7.605 127.581 119.914 0.104 0.000 2.656 150 V HA 0.896 5.017 4.120 0.001 0.000 0.307 150 V C -1.234 174.896 176.094 0.061 0.000 1.051 150 V CA -0.381 61.964 62.300 0.075 0.000 0.893 150 V CB 1.700 33.552 31.823 0.048 0.000 0.999 150 V HN 0.888 nan 8.190 nan 0.000 0.426 151 L N 3.566 124.815 121.223 0.043 0.000 2.622 151 L HA 0.805 5.145 4.340 0.001 0.000 0.258 151 L C -0.764 176.043 176.870 -0.106 0.000 0.996 151 L CA -0.444 54.411 54.840 0.026 0.000 0.858 151 L CB 1.817 43.991 42.059 0.191 0.000 1.449 151 L HN 0.392 nan 8.230 nan 0.000 0.411 152 S N 0.309 115.827 115.700 -0.304 0.000 2.433 152 S HA 0.347 4.817 4.470 0.001 0.000 0.310 152 S C 0.392 174.547 174.600 -0.743 0.000 1.097 152 S CA -0.327 57.357 58.200 -0.861 0.000 1.103 152 S CB 0.628 62.905 63.200 -1.539 0.000 0.992 152 S HN 0.826 nan 8.310 nan 0.000 0.469 153 Y N 2.112 122.157 120.300 -0.425 0.000 2.241 153 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 153 Y C 1.625 177.588 175.900 0.105 0.000 1.166 153 Y CA 1.595 59.641 58.100 -0.091 0.000 1.203 153 Y CB -0.916 37.547 38.460 0.004 0.000 0.977 153 Y HN 0.837 nan 8.280 nan 0.000 0.529 154 W N 1.011 122.022 121.300 -0.482 0.000 2.465 154 W HA 0.050 4.711 4.660 0.001 0.000 0.268 154 W C 0.972 177.468 176.519 -0.039 0.000 1.242 154 W CA 0.634 57.762 57.345 -0.363 0.000 1.248 154 W CB -0.852 27.940 29.460 -1.113 0.000 1.118 154 W HN -0.047 nan 8.180 nan 0.000 0.587 155 D N 0.632 120.997 120.400 -0.059 0.000 2.378 155 D HA -0.118 4.523 4.640 0.001 0.000 0.222 155 D C 0.959 177.315 176.300 0.093 0.000 0.980 155 D CA 0.926 54.989 54.000 0.104 0.000 0.907 155 D CB -0.487 40.270 40.800 -0.072 0.000 0.899 155 D HN 0.249 nan 8.370 nan 0.000 0.527 156 F N 0.013 120.044 119.950 0.137 0.000 2.765 156 F HA 0.065 4.592 4.527 0.001 0.000 0.302 156 F C 0.968 176.900 175.800 0.221 0.000 1.111 156 F CA 0.027 58.121 58.000 0.157 0.000 1.359 156 F CB 0.525 39.606 39.000 0.135 0.000 1.097 156 F HN -0.297 nan 8.300 nan 0.000 0.577 157 V N 0.912 121.099 119.914 0.455 0.000 2.217 157 V HA 0.419 4.540 4.120 0.001 0.000 0.264 157 V C 0.513 176.847 176.094 0.399 0.000 1.107 157 V CA 0.070 62.648 62.300 0.464 0.000 0.913 157 V CB 0.067 32.304 31.823 0.691 0.000 1.153 157 V HN 0.220 nan 8.190 nan 0.000 0.469 158 K N 1.644 122.178 120.400 0.223 0.000 2.533 158 K HA 0.264 4.584 4.320 0.001 0.000 0.202 158 K C 0.143 176.776 176.600 0.055 0.000 1.096 158 K CA -0.030 56.328 56.287 0.119 0.000 1.056 158 K CB 0.279 32.839 32.500 0.099 0.000 0.890 158 K HN 0.612 nan 8.250 nan 0.000 0.552 159 D N 1.010 121.452 120.400 0.071 0.000 2.343 159 D HA 0.195 4.836 4.640 0.001 0.000 0.255 159 D C -1.629 174.680 176.300 0.015 0.000 1.187 159 D CA -1.941 52.085 54.000 0.044 0.000 0.875 159 D CB 1.796 42.631 40.800 0.059 0.000 1.136 159 D HN 0.020 nan 8.370 nan 0.000 0.469 160 P HA -0.251 nan 4.420 nan 0.000 0.215 160 P C 0.973 178.273 177.300 0.000 0.000 1.163 160 P CA 2.052 65.147 63.100 -0.007 0.000 0.894 160 P CB 0.073 31.777 31.700 0.005 0.000 0.791 161 A N -0.947 121.881 122.820 0.012 0.000 1.940 161 A HA -0.195 4.126 4.320 0.001 0.000 0.219 161 A C 2.326 179.920 177.584 0.017 0.000 1.176 161 A CA 2.126 54.172 52.037 0.016 0.000 0.631 161 A CB -1.717 17.294 19.000 0.019 0.000 0.814 161 A HN 0.065 nan 8.150 nan 0.000 0.446 162 V N 0.078 120.006 119.914 0.024 0.000 2.323 162 V HA -0.224 3.896 4.120 0.001 0.000 0.244 162 V C 2.393 178.502 176.094 0.026 0.000 1.041 162 V CA 1.867 64.187 62.300 0.033 0.000 1.025 162 V CB -0.674 31.189 31.823 0.067 0.000 0.656 162 V HN 0.571 nan 8.190 nan 0.000 0.451 163 I N -0.085 120.483 120.570 -0.004 0.000 2.361 163 I HA -0.296 3.874 4.170 0.001 0.000 0.251 163 I C 2.637 178.773 176.117 0.033 0.000 1.133 163 I CA 1.660 62.928 61.300 -0.054 0.000 1.413 163 I CB -0.346 37.444 38.000 -0.349 0.000 1.073 163 I HN 0.418 nan 8.210 nan 0.000 0.424 164 Q N 0.693 120.505 119.800 0.020 0.000 2.119 164 Q HA -0.290 4.050 4.340 0.001 0.000 0.201 164 Q C 2.219 178.245 176.000 0.043 0.000 0.972 164 Q CA 1.623 57.456 55.803 0.049 0.000 0.847 164 Q CB 0.043 28.800 28.738 0.032 0.000 0.903 164 Q HN 0.354 nan 8.270 nan 0.000 0.433 165 Q N 0.159 119.969 119.800 0.017 0.000 2.167 165 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 165 Q C 1.741 177.712 176.000 -0.047 0.000 0.970 165 Q CA 1.310 57.109 55.803 -0.007 0.000 0.855 165 Q CB 0.012 28.745 28.738 -0.009 0.000 0.911 165 Q HN 0.484 nan 8.270 nan 0.000 0.438 166 L N -1.448 119.727 121.223 -0.079 0.000 2.209 166 L HA 0.031 4.372 4.340 0.001 0.000 0.207 166 L C 0.187 176.776 176.870 -0.469 0.000 1.094 166 L CA 0.443 55.114 54.840 -0.280 0.000 0.790 166 L CB 0.125 41.989 42.059 -0.326 0.000 0.932 166 L HN 0.144 nan 8.230 nan 0.000 0.447 167 Y N 0.113 120.446 120.300 0.055 0.000 2.638 167 Y HA 0.262 4.813 4.550 0.001 0.000 0.367 167 Y C -1.812 174.132 175.900 0.073 0.000 1.001 167 Y CA -2.357 55.804 58.100 0.102 0.000 1.133 167 Y CB 0.165 38.747 38.460 0.203 0.000 1.199 167 Y HN -0.040 nan 8.280 nan 0.000 0.642 168 P HA 0.087 nan 4.420 nan 0.000 0.269 168 P C 0.401 177.755 177.300 0.090 0.000 1.601 168 P CA 0.941 64.091 63.100 0.084 0.000 0.831 168 P CB 0.005 31.728 31.700 0.039 0.000 1.688 169 E N -1.150 119.128 120.200 0.130 0.000 2.798 169 E HA 0.448 4.799 4.350 0.001 0.000 0.170 169 E C 0.441 177.109 176.600 0.113 0.000 0.912 169 E CA 0.105 56.566 56.400 0.103 0.000 1.349 169 E CB -0.105 29.649 29.700 0.091 0.000 1.023 169 E HN 0.371 nan 8.360 nan 0.000 0.475 170 G N 0.200 109.090 108.800 0.149 0.000 3.233 170 G HA2 0.246 4.207 3.960 0.001 0.000 0.686 170 G HA3 0.246 4.207 3.960 0.001 0.000 0.686 170 G C -0.715 174.287 174.900 0.170 0.000 1.153 170 G CA -0.414 44.763 45.100 0.128 0.000 0.853 170 G HN 1.019 nan 8.290 nan 0.000 0.582 171 F N 3.703 123.613 119.950 -0.066 0.000 2.410 171 F HA 0.697 5.224 4.527 0.000 0.000 0.349 171 F C 1.189 176.844 175.800 -0.243 0.000 1.117 171 F CA -1.593 56.256 58.000 -0.252 0.000 1.104 171 F CB 1.128 39.969 39.000 -0.264 0.000 1.122 171 F HN 0.342 nan 8.300 nan 0.000 0.483 172 L N 4.665 125.384 121.223 -0.840 0.000 2.513 172 L HA 0.449 4.789 4.340 0.001 0.000 0.222 172 L C 0.928 177.219 176.870 -0.966 0.000 1.096 172 L CA 0.448 54.881 54.840 -0.679 0.000 0.857 172 L CB -0.582 41.247 42.059 -0.384 0.000 1.026 172 L HN 0.888 nan 8.230 nan 0.000 0.469 173 G N -1.285 106.405 108.800 -1.850 0.000 2.440 173 G HA2 -0.154 3.807 3.960 0.001 0.000 0.684 173 G HA3 -0.154 3.807 3.960 0.001 0.000 0.684 173 G C -0.488 173.977 174.900 -0.726 0.000 1.309 173 G CA -0.806 43.463 45.100 -1.386 0.000 0.931 173 G HN -0.174 nan 8.290 nan 0.000 0.612 174 F N 1.324 121.101 119.950 -0.288 0.000 2.811 174 F HA 0.111 4.639 4.527 0.001 0.000 0.301 174 F C 2.558 178.167 175.800 -0.318 0.000 1.151 174 F CA 0.796 58.644 58.000 -0.253 0.000 1.412 174 F CB -0.178 38.652 39.000 -0.284 0.000 1.113 174 F HN 0.631 nan 8.300 nan 0.000 0.579 175 D N 1.511 121.827 120.400 -0.140 0.000 2.123 175 D HA -0.241 4.399 4.640 0.001 0.000 0.196 175 D C 1.619 177.843 176.300 -0.127 0.000 0.992 175 D CA 1.651 55.543 54.000 -0.180 0.000 0.833 175 D CB -0.832 39.877 40.800 -0.152 0.000 0.954 175 D HN 0.500 nan 8.370 nan 0.000 0.455 176 I N -2.453 118.072 120.570 -0.075 0.000 3.810 176 I HA 0.171 4.342 4.170 0.001 0.000 0.322 176 I C 0.073 176.214 176.117 0.042 0.000 1.288 176 I CA -0.225 61.079 61.300 0.007 0.000 1.143 176 I CB -0.023 37.982 38.000 0.008 0.000 1.012 176 I HN -0.343 nan 8.210 nan 0.000 0.423 177 E N 2.830 123.033 120.200 0.005 0.000 1.979 177 E HA 0.107 4.457 4.350 0.001 0.000 0.285 177 E C -0.968 175.639 176.600 0.012 0.000 1.188 177 E CA 0.089 56.512 56.400 0.040 0.000 1.214 177 E CB -0.334 29.376 29.700 0.016 0.000 1.210 177 E HN 0.463 nan 8.360 nan 0.000 0.477 178 H N -0.429 118.630 119.070 -0.017 0.000 2.991 178 H HA 0.374 4.931 4.556 0.001 0.000 0.304 178 H C 0.848 176.216 175.328 0.067 0.000 1.040 178 H CA 0.323 56.355 56.048 -0.027 0.000 1.410 178 H CB 0.594 30.294 29.762 -0.102 0.000 1.529 178 H HN 0.437 nan 8.280 nan 0.000 0.509 179 G N 3.076 111.782 108.800 -0.156 0.000 2.143 179 G HA2 -0.244 3.716 3.960 0.001 0.000 0.248 179 G HA3 -0.244 3.716 3.960 0.001 0.000 0.248 179 G C 0.680 175.686 174.900 0.177 0.000 0.991 179 G CA 0.432 45.532 45.100 0.001 0.000 0.689 179 G HN 1.020 nan 8.290 nan 0.000 0.522 180 G N -1.132 107.765 108.800 0.161 0.000 2.582 180 G HA2 0.513 4.473 3.960 0.001 0.000 0.232 180 G HA3 0.513 4.473 3.960 0.001 0.000 0.232 180 G C 1.340 176.370 174.900 0.216 0.000 1.458 180 G CA 0.559 45.764 45.100 0.177 0.000 1.062 180 G HN 0.670 nan 8.290 nan 0.000 0.566 181 V N -0.449 119.612 119.914 0.245 0.000 2.343 181 V HA -0.112 4.008 4.120 0.001 0.000 0.247 181 V C 2.284 178.514 176.094 0.227 0.000 1.051 181 V CA 1.935 64.355 62.300 0.201 0.000 1.036 181 V CB -0.801 31.136 31.823 0.191 0.000 0.654 181 V HN 0.503 nan 8.190 nan 0.000 0.451 182 F N 1.196 121.279 119.950 0.222 0.000 2.026 182 F HA -0.200 4.327 4.527 0.001 0.000 0.296 182 F C 2.558 178.449 175.800 0.152 0.000 1.133 182 F CA 2.327 60.451 58.000 0.206 0.000 1.188 182 F CB -0.306 38.840 39.000 0.245 0.000 0.968 182 F HN 0.154 nan 8.300 nan 0.000 0.476 183 E N -0.854 119.627 120.200 0.468 0.000 2.077 183 E HA -0.185 4.166 4.350 0.001 0.000 0.193 183 E C 2.065 178.756 176.600 0.152 0.000 0.989 183 E CA 1.790 58.379 56.400 0.314 0.000 0.800 183 E CB -0.395 29.465 29.700 0.265 0.000 0.746 183 E HN 0.418 nan 8.360 nan 0.000 0.452 184 T N 0.584 115.233 114.554 0.159 0.000 2.788 184 T HA -0.112 4.239 4.350 0.001 0.000 0.268 184 T C 2.126 176.866 174.700 0.068 0.000 1.044 184 T CA 1.201 63.381 62.100 0.133 0.000 1.139 184 T CB -0.116 68.882 68.868 0.217 0.000 0.867 184 T HN 0.029 nan 8.240 nan 0.000 0.454 185 S N 1.133 116.850 115.700 0.028 0.000 2.368 185 S HA 0.089 4.560 4.470 0.001 0.000 0.224 185 S C 2.018 176.586 174.600 -0.053 0.000 1.029 185 S CA 0.704 58.883 58.200 -0.035 0.000 0.988 185 S CB -0.410 62.731 63.200 -0.098 0.000 0.838 185 S HN 0.343 nan 8.310 nan 0.000 0.462 186 L N 0.902 122.085 121.223 -0.066 0.000 2.046 186 L HA -0.118 4.222 4.340 0.001 0.000 0.208 186 L C 2.531 179.401 176.870 0.001 0.000 1.077 186 L CA 0.949 55.755 54.840 -0.056 0.000 0.747 186 L CB -0.404 41.633 42.059 -0.036 0.000 0.896 186 L HN 0.332 nan 8.230 nan 0.000 0.432 187 M N -0.742 118.881 119.600 0.037 0.000 2.213 187 M HA -0.174 4.306 4.480 0.001 0.000 0.263 187 M C 2.270 178.604 176.300 0.056 0.000 1.062 187 M CA 1.615 56.960 55.300 0.076 0.000 1.105 187 M CB -0.815 31.813 32.600 0.048 0.000 1.385 187 M HN 0.273 nan 8.290 nan 0.000 0.417 188 L N -0.738 120.500 121.223 0.025 0.000 2.217 188 L HA -0.100 4.240 4.340 0.001 0.000 0.211 188 L C 2.456 179.314 176.870 -0.019 0.000 1.107 188 L CA 0.790 55.636 54.840 0.011 0.000 0.783 188 L CB -0.659 41.404 42.059 0.007 0.000 0.919 188 L HN 0.230 nan 8.230 nan 0.000 0.442 189 A N -0.744 122.054 122.820 -0.037 0.000 2.081 189 A HA 0.112 4.432 4.320 0.001 0.000 0.214 189 A C 2.032 179.554 177.584 -0.103 0.000 1.158 189 A CA 0.665 52.664 52.037 -0.064 0.000 0.724 189 A CB 0.021 18.980 19.000 -0.068 0.000 0.826 189 A HN 0.349 nan 8.150 nan 0.000 0.463 190 L N -3.478 117.677 121.223 -0.113 0.000 2.526 190 L HA 0.236 4.576 4.340 0.001 0.000 0.210 190 L C 0.015 176.575 176.870 -0.517 0.000 1.048 190 L CA 0.445 55.111 54.840 -0.289 0.000 0.852 190 L CB 0.399 42.334 42.059 -0.206 0.000 1.128 190 L HN 0.344 nan 8.230 nan 0.000 0.482 191 Y N -1.008 119.269 120.300 -0.038 0.000 2.477 191 Y HA 0.287 4.837 4.550 0.001 0.000 0.340 191 Y C -1.982 173.900 175.900 -0.031 0.000 0.987 191 Y CA -1.722 56.356 58.100 -0.036 0.000 1.127 191 Y CB 0.246 38.678 38.460 -0.047 0.000 1.139 191 Y HN -0.077 nan 8.280 nan 0.000 0.637 192 P HA -0.162 nan 4.420 nan 0.000 0.218 192 P C 0.967 178.296 177.300 0.050 0.000 1.148 192 P CA 1.668 64.793 63.100 0.041 0.000 0.822 192 P CB 0.439 32.144 31.700 0.009 0.000 0.784 193 D N -1.031 119.404 120.400 0.058 0.000 2.350 193 D HA -0.035 4.605 4.640 0.001 0.000 0.216 193 D C 1.368 177.694 176.300 0.042 0.000 0.968 193 D CA 0.830 54.858 54.000 0.047 0.000 0.894 193 D CB -0.073 40.755 40.800 0.047 0.000 0.909 193 D HN 0.290 nan 8.370 nan 0.000 0.520 194 L N 0.462 121.717 121.223 0.053 0.000 2.700 194 L HA 0.169 4.510 4.340 0.001 0.000 0.234 194 L C -0.100 176.768 176.870 -0.004 0.000 1.156 194 L CA -0.075 54.770 54.840 0.009 0.000 0.946 194 L CB 0.829 42.874 42.059 -0.025 0.000 1.216 194 L HN -0.269 nan 8.230 nan 0.000 0.493 195 V N -0.827 119.102 119.914 0.025 0.000 2.709 195 V HA 0.374 4.494 4.120 0.001 0.000 0.308 195 V C -1.025 175.107 176.094 0.063 0.000 1.062 195 V CA -0.614 61.708 62.300 0.038 0.000 0.901 195 V CB 2.747 34.606 31.823 0.060 0.000 1.003 195 V HN -0.061 nan 8.190 nan 0.000 0.425 196 D N 3.349 123.807 120.400 0.097 0.000 2.378 196 D HA 0.310 4.950 4.640 0.001 0.000 0.265 196 D C 0.560 176.935 176.300 0.126 0.000 1.229 196 D CA -0.409 53.647 54.000 0.093 0.000 0.914 196 D CB 1.517 42.365 40.800 0.080 0.000 1.140 196 D HN 0.276 nan 8.370 nan 0.000 0.516 197 L N 1.697 122.978 121.223 0.097 0.000 2.351 197 L HA -0.109 4.232 4.340 0.001 0.000 0.220 197 L C 1.762 178.650 176.870 0.030 0.000 1.127 197 L CA 1.212 56.087 54.840 0.058 0.000 0.786 197 L CB -0.201 41.875 42.059 0.028 0.000 0.914 197 L HN 0.353 nan 8.230 nan 0.000 0.443 198 D N -0.511 119.917 120.400 0.045 0.000 2.348 198 D HA -0.083 4.558 4.640 0.001 0.000 0.216 198 D C 1.927 178.258 176.300 0.052 0.000 0.970 198 D CA 0.632 54.654 54.000 0.037 0.000 0.889 198 D CB 0.123 40.944 40.800 0.035 0.000 0.912 198 D HN 0.422 nan 8.370 nan 0.000 0.524 199 R N 0.023 120.574 120.500 0.085 0.000 2.334 199 R HA 0.137 4.478 4.340 0.001 0.000 0.212 199 R C 0.462 176.830 176.300 0.114 0.000 0.897 199 R CA -0.133 56.044 56.100 0.128 0.000 1.056 199 R CB 0.891 31.297 30.300 0.177 0.000 1.046 199 R HN -0.081 nan 8.270 nan 0.000 0.513 200 V N 2.388 122.302 119.914 -0.001 0.000 2.557 200 V HA -0.046 4.074 4.120 0.001 0.000 0.301 200 V C 0.423 176.455 176.094 -0.102 0.000 1.026 200 V CA 0.416 62.605 62.300 -0.184 0.000 1.137 200 V CB 1.163 32.797 31.823 -0.317 0.000 0.917 200 V HN -0.062 nan 8.190 nan 0.000 0.484 201 V N 4.666 124.512 119.914 -0.113 0.000 2.348 201 V HA 0.155 4.276 4.120 0.001 0.000 0.270 201 V C 0.421 176.430 176.094 -0.141 0.000 1.037 201 V CA -0.348 61.919 62.300 -0.055 0.000 0.872 201 V CB 1.375 33.197 31.823 -0.002 0.000 1.002 201 V HN 0.955 nan 8.190 nan 0.000 0.464 202 D N 4.238 124.575 120.400 -0.105 0.000 2.608 202 D HA 0.154 4.794 4.640 0.001 0.000 0.224 202 D C 0.317 176.560 176.300 -0.096 0.000 1.123 202 D CA -0.250 53.664 54.000 -0.143 0.000 1.030 202 D CB -0.237 40.515 40.800 -0.080 0.000 1.093 202 D HN 0.797 nan 8.370 nan 0.000 0.497 203 H N -0.529 118.521 119.070 -0.033 0.000 2.496 203 H HA 0.685 5.241 4.556 0.001 0.000 0.342 203 H C -2.500 172.811 175.328 -0.027 0.000 1.170 203 H CA -2.448 53.583 56.048 -0.029 0.000 1.274 203 H CB -0.328 29.415 29.762 -0.032 0.000 1.538 203 H HN -0.021 nan 8.280 nan 0.000 0.542 204 P HA 0.147 nan 4.420 nan 0.000 0.270 204 P C -2.505 174.907 177.300 0.187 0.000 1.223 204 P CA -1.025 62.139 63.100 0.107 0.000 0.785 204 P CB -0.097 31.631 31.700 0.047 0.000 0.923 205 P HA 0.063 nan 4.420 nan 0.000 0.267 205 P C -0.637 176.669 177.300 0.009 0.000 1.200 205 P CA 0.269 63.406 63.100 0.063 0.000 0.772 205 P CB 0.246 31.946 31.700 -0.001 0.000 0.855 206 A N 2.318 125.136 122.820 -0.005 0.000 2.425 206 A HA 0.519 4.839 4.320 0.001 0.000 0.249 206 A C 0.302 177.706 177.584 -0.300 0.000 1.084 206 A CA 0.229 52.139 52.037 -0.211 0.000 0.781 206 A CB -0.337 18.574 19.000 -0.149 0.000 1.019 206 A HN 0.589 nan 8.150 nan 0.000 0.490 207 T N -0.258 113.973 114.554 -0.538 0.000 2.848 207 T HA 0.735 5.086 4.350 0.001 0.000 0.285 207 T C -0.772 173.553 174.700 -0.625 0.000 0.995 207 T CA -0.440 61.432 62.100 -0.381 0.000 0.970 207 T CB 0.602 69.341 68.868 -0.214 0.000 0.976 207 T HN 0.324 nan 8.240 nan 0.000 0.441 208 F N 2.201 122.080 119.950 -0.117 0.000 2.577 208 F HA 0.698 5.226 4.527 0.001 0.000 0.318 208 F C -1.867 173.813 175.800 -0.200 0.000 1.065 208 F CA -2.179 55.721 58.000 -0.166 0.000 0.929 208 F CB 1.249 40.145 39.000 -0.175 0.000 1.237 208 F HN 0.489 nan 8.300 nan 0.000 0.468 209 P HA 0.179 nan 4.420 nan 0.000 0.274 209 P C -2.444 174.713 177.300 -0.238 0.000 1.256 209 P CA -1.355 61.599 63.100 -0.244 0.000 0.795 209 P CB 0.357 31.729 31.700 -0.546 0.000 1.038 210 P HA 0.037 nan 4.420 nan 0.000 0.269 210 P C -0.855 176.525 177.300 0.132 0.000 1.601 210 P CA 0.437 63.559 63.100 0.036 0.000 0.831 210 P CB -0.951 30.806 31.700 0.095 0.000 1.688 211 Y N -3.260 117.050 120.300 0.016 0.000 2.677 211 Y HA 0.632 5.183 4.550 0.001 0.000 0.334 211 Y C -1.278 174.605 175.900 -0.028 0.000 1.196 211 Y CA -1.526 56.577 58.100 0.005 0.000 1.059 211 Y CB 0.358 38.825 38.460 0.010 0.000 1.315 211 Y HN -0.307 nan 8.280 nan 0.000 0.455 212 D N 0.877 121.369 120.400 0.154 0.000 2.269 212 D HA 0.639 5.280 4.640 0.001 0.000 0.244 212 D C -1.200 175.073 176.300 -0.045 0.000 0.992 212 D CA -0.440 53.520 54.000 -0.066 0.000 0.894 212 D CB 2.989 43.720 40.800 -0.116 0.000 1.248 212 D HN 0.452 nan 8.370 nan 0.000 0.468 213 V N 1.897 121.619 119.914 -0.320 0.000 2.604 213 V HA 0.514 4.634 4.120 0.001 0.000 0.305 213 V C -0.960 174.791 176.094 -0.572 0.000 1.043 213 V CA -0.657 61.505 62.300 -0.230 0.000 0.888 213 V CB 1.472 33.264 31.823 -0.052 0.000 0.995 213 V HN 0.373 nan 8.190 nan 0.000 0.429 214 F N 2.750 122.731 119.950 0.052 0.000 2.569 214 F HA 0.670 5.197 4.527 0.001 0.000 0.312 214 F C -1.899 173.916 175.800 0.025 0.000 1.109 214 F CA -2.044 55.977 58.000 0.034 0.000 0.919 214 F CB 1.158 40.184 39.000 0.043 0.000 1.211 214 F HN 0.352 nan 8.300 nan 0.000 0.446 215 P HA 0.126 nan 4.420 nan 0.000 0.267 215 P C -0.613 176.716 177.300 0.047 0.000 1.200 215 P CA -0.368 62.829 63.100 0.162 0.000 0.772 215 P CB 0.644 32.393 31.700 0.082 0.000 0.855 216 V N 2.238 122.173 119.914 0.034 0.000 2.617 216 V HA -0.060 4.060 4.120 0.001 0.000 0.304 216 V C 0.119 176.088 176.094 -0.209 0.000 1.040 216 V CA 0.255 62.472 62.300 -0.139 0.000 1.149 216 V CB 0.300 32.072 31.823 -0.086 0.000 0.914 216 V HN 0.572 nan 8.190 nan 0.000 0.487 217 D N 7.829 128.104 120.400 -0.207 0.000 2.396 217 D HA 0.401 5.042 4.640 0.001 0.000 0.225 217 D C -1.633 174.526 176.300 -0.234 0.000 1.121 217 D CA -2.218 51.675 54.000 -0.179 0.000 0.853 217 D CB 1.854 42.595 40.800 -0.097 0.000 1.043 217 D HN 0.335 nan 8.370 nan 0.000 0.500 218 P HA -0.121 nan 4.420 nan 0.000 0.218 218 P C 0.868 178.139 177.300 -0.048 0.000 1.146 218 P CA 1.057 64.001 63.100 -0.261 0.000 0.813 218 P CB 0.221 31.814 31.700 -0.179 0.000 0.778 219 A N -0.250 122.535 122.820 -0.058 0.000 2.172 219 A HA -0.120 4.201 4.320 0.001 0.000 0.216 219 A C 1.887 179.456 177.584 -0.025 0.000 1.154 219 A CA 0.917 52.935 52.037 -0.032 0.000 0.701 219 A CB -0.761 18.217 19.000 -0.037 0.000 0.789 219 A HN 0.173 nan 8.150 nan 0.000 0.465 220 R N -0.564 119.933 120.500 -0.004 0.000 2.334 220 R HA 0.110 4.451 4.340 0.001 0.000 0.220 220 R C -0.503 175.858 176.300 0.102 0.000 0.917 220 R CA 0.260 56.372 56.100 0.020 0.000 1.073 220 R CB 0.113 30.450 30.300 0.062 0.000 1.056 220 R HN 0.249 nan 8.270 nan 0.000 0.506 221 T N 2.280 116.914 114.554 0.133 0.000 2.829 221 T HA 0.315 4.665 4.350 0.001 0.000 0.280 221 T C -2.578 172.183 174.700 0.102 0.000 0.999 221 T CA -1.684 60.546 62.100 0.216 0.000 0.983 221 T CB 2.346 71.464 68.868 0.417 0.000 0.968 221 T HN -0.175 nan 8.240 nan 0.000 0.446 222 P HA 0.132 nan 4.420 nan 0.000 0.262 222 P C 0.622 177.931 177.300 0.015 0.000 1.182 222 P CA -0.048 62.949 63.100 -0.171 0.000 0.761 222 P CB 0.400 31.789 31.700 -0.519 0.000 0.795 223 A N 6.619 129.443 122.820 0.007 0.000 1.915 223 A HA -0.196 4.125 4.320 0.001 0.000 0.220 223 A C -0.310 177.396 177.584 0.202 0.000 1.198 223 A CA 2.005 54.106 52.037 0.106 0.000 0.647 223 A CB -2.496 16.548 19.000 0.072 0.000 0.825 223 A HN 0.513 nan 8.150 nan 0.000 0.456 224 P HA 0.046 nan 4.420 nan 0.000 0.219 224 P C 1.109 178.466 177.300 0.095 0.000 1.146 224 P CA 1.834 64.855 63.100 -0.132 0.000 0.808 224 P CB -0.114 31.417 31.700 -0.283 0.000 0.779 225 G N -2.259 106.636 108.800 0.159 0.000 2.213 225 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 225 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 225 G C 0.384 175.286 174.900 0.003 0.000 0.992 225 G CA 0.229 45.277 45.100 -0.086 0.000 0.632 225 G HN 0.500 nan 8.290 nan 0.000 0.511 226 T N -0.404 114.228 114.554 0.131 0.000 2.909 226 T HA 0.672 5.022 4.350 0.001 0.000 0.289 226 T C 1.046 175.923 174.700 0.295 0.000 1.005 226 T CA -0.406 61.826 62.100 0.219 0.000 1.084 226 T CB 2.023 71.029 68.868 0.230 0.000 0.975 226 T HN 0.099 nan 8.240 nan 0.000 0.509 227 L N 1.461 122.843 121.223 0.265 0.000 2.585 227 L HA 0.322 4.663 4.340 0.001 0.000 0.226 227 L C 1.055 178.085 176.870 0.266 0.000 1.113 227 L CA 0.479 55.470 54.840 0.253 0.000 0.876 227 L CB -0.592 41.591 42.059 0.207 0.000 1.072 227 L HN 1.052 nan 8.230 nan 0.000 0.468 228 S N -3.608 112.218 115.700 0.209 0.000 2.565 228 S HA 0.461 4.932 4.470 0.001 0.000 0.269 228 S C -0.477 174.040 174.600 -0.138 0.000 1.153 228 S CA -0.747 57.485 58.200 0.054 0.000 0.835 228 S CB 1.307 64.550 63.200 0.072 0.000 1.122 228 S HN -0.111 nan 8.310 nan 0.000 0.462 229 S N 0.233 115.782 115.700 -0.252 0.000 2.545 229 S HA 0.590 5.061 4.470 0.001 0.000 0.275 229 S C 0.732 175.261 174.600 -0.118 0.000 1.299 229 S CA -0.072 57.960 58.200 -0.279 0.000 1.048 229 S CB 0.578 63.612 63.200 -0.276 0.000 0.938 229 S HN 1.521 nan 8.310 nan 0.000 0.496 230 A N 4.597 127.320 122.820 -0.161 0.000 2.545 230 A HA 0.297 4.618 4.320 0.001 0.000 0.277 230 A C 1.646 179.169 177.584 -0.101 0.000 1.301 230 A CA -0.286 51.702 52.037 -0.083 0.000 0.935 230 A CB -0.257 18.706 19.000 -0.060 0.000 1.093 230 A HN 0.929 nan 8.150 nan 0.000 0.519 231 K N 0.438 120.771 120.400 -0.111 0.000 2.152 231 K HA -0.159 4.161 4.320 0.001 0.000 0.206 231 K C 1.507 178.081 176.600 -0.043 0.000 1.048 231 K CA 1.892 58.130 56.287 -0.082 0.000 0.933 231 K CB -0.089 32.367 32.500 -0.073 0.000 0.721 231 K HN 0.573 nan 8.250 nan 0.000 0.447 232 T N -1.915 112.624 114.554 -0.026 0.000 3.235 232 T HA 0.372 4.723 4.350 0.001 0.000 0.251 232 T C 0.318 175.001 174.700 -0.029 0.000 1.060 232 T CA -0.203 61.885 62.100 -0.019 0.000 0.949 232 T CB 0.295 69.159 68.868 -0.006 0.000 1.020 232 T HN 0.192 nan 8.240 nan 0.000 0.564 233 A N 1.753 124.561 122.820 -0.020 0.000 2.386 233 A HA 0.656 4.976 4.320 0.001 0.000 0.248 233 A C 0.604 178.175 177.584 -0.022 0.000 1.082 233 A CA -0.300 51.727 52.037 -0.016 0.000 0.789 233 A CB 0.224 19.236 19.000 0.020 0.000 1.025 233 A HN 0.977 nan 8.150 nan 0.000 0.490 234 S N 0.351 116.031 115.700 -0.034 0.000 2.565 234 S HA 0.468 4.938 4.470 0.001 0.000 0.269 234 S C 0.460 175.037 174.600 -0.039 0.000 1.153 234 S CA -0.348 57.832 58.200 -0.032 0.000 0.835 234 S CB 1.298 64.475 63.200 -0.038 0.000 1.122 234 S HN 0.879 nan 8.310 nan 0.000 0.462 235 R N 0.445 120.926 120.500 -0.032 0.000 2.115 235 R HA -0.067 4.273 4.340 0.001 0.000 0.230 235 R C 1.155 177.427 176.300 -0.048 0.000 1.111 235 R CA 1.962 58.039 56.100 -0.038 0.000 0.976 235 R CB -0.368 29.913 30.300 -0.031 0.000 0.870 235 R HN 0.792 nan 8.270 nan 0.000 0.445 236 E N 0.444 120.617 120.200 -0.045 0.000 2.106 236 E HA -0.118 4.233 4.350 0.001 0.000 0.192 236 E C 1.814 178.378 176.600 -0.060 0.000 0.984 236 E CA 1.335 57.707 56.400 -0.046 0.000 0.806 236 E CB 0.099 29.776 29.700 -0.038 0.000 0.750 236 E HN 0.316 nan 8.360 nan 0.000 0.458 237 K N -0.197 120.158 120.400 -0.075 0.000 2.097 237 K HA -0.022 4.299 4.320 0.001 0.000 0.205 237 K C 2.205 178.732 176.600 -0.122 0.000 1.050 237 K CA 1.079 57.303 56.287 -0.104 0.000 0.938 237 K CB -0.246 32.175 32.500 -0.131 0.000 0.718 237 K HN 0.208 nan 8.250 nan 0.000 0.442 238 G N 1.631 110.365 108.800 -0.111 0.000 2.418 238 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 238 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 238 G C 1.175 176.015 174.900 -0.101 0.000 1.158 238 G CA 0.618 45.644 45.100 -0.123 0.000 0.771 238 G HN 0.311 nan 8.290 nan 0.000 0.545 239 E N -0.303 119.852 120.200 -0.075 0.000 2.153 239 E HA -0.088 4.262 4.350 0.001 0.000 0.194 239 E C 2.349 178.919 176.600 -0.050 0.000 0.988 239 E CA 0.651 57.015 56.400 -0.060 0.000 0.811 239 E CB -0.126 29.545 29.700 -0.049 0.000 0.746 239 E HN 0.368 nan 8.360 nan 0.000 0.466 240 L N 1.087 122.279 121.223 -0.052 0.000 2.027 240 L HA -0.107 4.233 4.340 0.001 0.000 0.206 240 L C 2.002 178.858 176.870 -0.024 0.000 1.074 240 L CA 1.451 56.271 54.840 -0.032 0.000 0.745 240 L CB -0.241 41.798 42.059 -0.034 0.000 0.898 240 L HN 0.081 nan 8.230 nan 0.000 0.433 241 I N -0.953 119.578 120.570 -0.066 0.000 2.163 241 I HA -0.302 3.869 4.170 0.001 0.000 0.243 241 I C 2.431 178.544 176.117 -0.006 0.000 1.085 241 I CA 1.394 62.654 61.300 -0.065 0.000 1.347 241 I CB -0.484 37.339 38.000 -0.296 0.000 1.044 241 I HN 0.337 nan 8.210 nan 0.000 0.408 242 L N 1.173 122.370 121.223 -0.044 0.000 2.012 242 L HA -0.256 4.085 4.340 0.001 0.000 0.210 242 L C 2.450 179.315 176.870 -0.007 0.000 1.073 242 L CA 2.065 56.887 54.840 -0.030 0.000 0.748 242 L CB -0.647 41.377 42.059 -0.057 0.000 0.891 242 L HN 0.165 nan 8.230 nan 0.000 0.431 243 E N -0.956 119.239 120.200 -0.007 0.000 2.150 243 E HA -0.142 4.208 4.350 0.001 0.000 0.193 243 E C 2.053 178.671 176.600 0.030 0.000 0.985 243 E CA 1.468 57.870 56.400 0.002 0.000 0.814 243 E CB -0.305 29.394 29.700 -0.002 0.000 0.752 243 E HN 0.374 nan 8.360 nan 0.000 0.466 244 V N -0.359 119.589 119.914 0.057 0.000 2.307 244 V HA -0.310 3.811 4.120 0.001 0.000 0.245 244 V C 2.488 178.662 176.094 0.134 0.000 1.045 244 V CA 1.749 64.110 62.300 0.103 0.000 1.024 244 V CB -0.501 31.402 31.823 0.133 0.000 0.651 244 V HN 0.449 nan 8.190 nan 0.000 0.449 245 C N -0.723 118.659 119.300 0.137 0.000 2.453 245 C HA -0.091 4.369 4.460 0.001 0.000 0.277 245 C C 2.759 177.729 174.990 -0.033 0.000 1.262 245 C CA 0.736 59.825 59.018 0.118 0.000 1.718 245 C CB -0.787 27.061 27.740 0.179 0.000 2.031 245 C HN 0.429 nan 8.230 nan 0.000 0.480 246 V N 0.546 120.445 119.914 -0.024 0.000 2.295 246 V HA -0.287 3.833 4.120 0.001 0.000 0.246 246 V C 2.499 178.564 176.094 -0.048 0.000 1.049 246 V CA 1.982 64.248 62.300 -0.058 0.000 1.024 246 V CB -0.820 30.978 31.823 -0.042 0.000 0.648 246 V HN 0.618 nan 8.190 nan 0.000 0.447 247 Q N -0.235 119.563 119.800 -0.004 0.000 2.079 247 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 247 Q C 2.398 178.422 176.000 0.040 0.000 0.974 247 Q CA 1.607 57.420 55.803 0.017 0.000 0.840 247 Q CB -0.544 28.216 28.738 0.037 0.000 0.898 247 Q HN 0.725 nan 8.270 nan 0.000 0.430 248 G N 1.100 109.950 108.800 0.083 0.000 2.421 248 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 248 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 248 G C 1.407 176.347 174.900 0.067 0.000 1.171 248 G CA 0.681 45.913 45.100 0.219 0.000 0.775 248 G HN 0.225 nan 8.290 nan 0.000 0.543 249 I N 1.362 121.713 120.570 -0.365 0.000 2.315 249 I HA -0.108 4.063 4.170 0.001 0.000 0.248 249 I C 3.257 179.292 176.117 -0.136 0.000 1.117 249 I CA 0.796 61.793 61.300 -0.505 0.000 1.404 249 I CB -0.166 37.473 38.000 -0.602 0.000 1.071 249 I HN 0.239 nan 8.210 nan 0.000 0.419 250 A N 0.621 123.393 122.820 -0.080 0.000 1.902 250 A HA -0.233 4.088 4.320 0.001 0.000 0.217 250 A C 1.995 179.593 177.584 0.023 0.000 1.181 250 A CA 2.008 54.031 52.037 -0.023 0.000 0.623 250 A CB -0.544 18.442 19.000 -0.022 0.000 0.818 250 A HN 0.334 nan 8.150 nan 0.000 0.443 251 D N 0.029 120.456 120.400 0.045 0.000 2.117 251 D HA -0.040 4.600 4.640 0.001 0.000 0.198 251 D C 2.285 178.639 176.300 0.089 0.000 0.982 251 D CA 1.442 55.483 54.000 0.068 0.000 0.828 251 D CB -0.449 40.401 40.800 0.083 0.000 0.967 251 D HN 0.413 nan 8.370 nan 0.000 0.464 252 A N 1.088 123.989 122.820 0.136 0.000 1.883 252 A HA -0.169 4.151 4.320 0.001 0.000 0.217 252 A C 2.394 180.044 177.584 0.111 0.000 1.186 252 A CA 1.050 53.182 52.037 0.159 0.000 0.624 252 A CB -0.780 18.401 19.000 0.301 0.000 0.822 252 A HN 0.196 nan 8.150 nan 0.000 0.444 253 I N -1.000 119.646 120.570 0.127 0.000 2.226 253 I HA -0.262 3.908 4.170 0.001 0.000 0.245 253 I C 2.761 178.986 176.117 0.181 0.000 1.100 253 I CA 1.281 62.708 61.300 0.212 0.000 1.374 253 I CB -0.382 37.727 38.000 0.181 0.000 1.057 253 I HN 0.310 nan 8.210 nan 0.000 0.413 254 R N 0.512 121.073 120.500 0.102 0.000 2.105 254 R HA -0.232 4.108 4.340 0.001 0.000 0.239 254 R C 2.199 178.530 176.300 0.052 0.000 1.135 254 R CA 1.739 57.884 56.100 0.075 0.000 0.967 254 R CB -0.353 29.975 30.300 0.046 0.000 0.861 254 R HN 0.459 nan 8.270 nan 0.000 0.442 255 E N 0.651 120.870 120.200 0.032 0.000 2.072 255 E HA -0.154 4.196 4.350 0.001 0.000 0.190 255 E C 1.500 178.058 176.600 -0.069 0.000 0.982 255 E CA 0.917 57.313 56.400 -0.006 0.000 0.803 255 E CB 0.289 29.990 29.700 0.002 0.000 0.755 255 E HN 0.191 nan 8.360 nan 0.000 0.453 256 E N -0.493 119.625 120.200 -0.137 0.000 2.299 256 E HA -0.039 4.311 4.350 0.001 0.000 0.193 256 E C -0.112 176.122 176.600 -0.610 0.000 0.998 256 E CA 0.477 56.635 56.400 -0.404 0.000 0.851 256 E CB 0.269 29.623 29.700 -0.576 0.000 0.795 256 E HN 0.243 nan 8.360 nan 0.000 0.492 257 F N 1.786 121.730 119.950 -0.009 0.000 2.542 257 F HA 0.278 4.805 4.527 0.001 0.000 0.323 257 F C -2.108 173.677 175.800 -0.024 0.000 1.411 257 F CA -2.428 55.557 58.000 -0.024 0.000 1.124 257 F CB 0.895 39.874 39.000 -0.035 0.000 1.331 257 F HN -0.195 nan 8.300 nan 0.000 0.560 258 P HA 0.238 nan 4.420 nan 0.000 0.277 258 P C -2.206 175.126 177.300 0.054 0.000 1.240 258 P CA -0.985 62.149 63.100 0.057 0.000 0.798 258 P CB 0.768 32.480 31.700 0.021 0.000 0.979 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.111 63.100 0.019 0.000 0.800 259 P CB 0.000 31.704 31.700 0.007 0.000 0.726