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 1tzc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL DATA SEQUENCE Q 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 Q N 2.890 122.685 119.800 -0.009 0.000 2.045 3 Q HA -0.111 3.993 4.340 -0.393 0.000 0.206 3 Q C 1.705 177.687 176.000 -0.030 0.000 0.991 3 Q CA 2.160 57.956 55.803 -0.012 0.000 0.851 3 Q CB -0.154 28.575 28.738 -0.015 0.000 0.911 3 Q HN 0.835 nan 8.270 nan 0.000 0.418 4 L N 0.211 121.408 121.223 -0.043 0.000 2.017 4 L HA -0.218 3.886 4.340 -0.393 0.000 0.208 4 L C 2.393 179.224 176.870 -0.066 0.000 1.073 4 L CA 0.848 55.631 54.840 -0.095 0.000 0.745 4 L CB -0.279 41.765 42.059 -0.025 0.000 0.894 4 L HN 0.318 nan 8.230 nan 0.000 0.432 5 L N -0.684 120.551 121.223 0.020 0.000 2.046 5 L HA -0.284 3.820 4.340 -0.393 0.000 0.208 5 L C 2.706 179.568 176.870 -0.013 0.000 1.077 5 L CA 1.294 56.156 54.840 0.038 0.000 0.747 5 L CB -0.348 41.710 42.059 -0.002 0.000 0.896 5 L HN 0.418 nan 8.230 nan 0.000 0.432 6 Q N -0.190 119.599 119.800 -0.019 0.000 2.112 6 Q HA -0.263 3.841 4.340 -0.393 0.000 0.206 6 Q C 1.639 177.626 176.000 -0.021 0.000 0.987 6 Q CA 2.026 57.822 55.803 -0.012 0.000 0.858 6 Q CB 0.070 28.815 28.738 0.011 0.000 0.905 6 Q HN 0.528 nan 8.270 nan 0.000 0.420 7 D N -0.782 119.599 120.400 -0.032 0.000 2.084 7 D HA -0.152 4.252 4.640 -0.393 0.000 0.196 7 D C 1.787 177.990 176.300 -0.162 0.000 0.985 7 D CA 1.241 55.249 54.000 0.014 0.000 0.826 7 D CB -0.575 40.251 40.800 0.043 0.000 0.978 7 D HN 0.385 nan 8.370 nan 0.000 0.456 8 Y N 0.965 121.079 120.300 -0.310 0.000 2.165 8 Y HA -0.114 4.200 4.550 -0.393 0.000 0.286 8 Y C 2.502 178.081 175.900 -0.535 0.000 1.155 8 Y CA 0.434 58.051 58.100 -0.805 0.000 1.164 8 Y CB -0.272 37.753 38.460 -0.725 0.000 0.978 8 Y HN -0.076 nan 8.280 nan 0.000 0.513 9 L N -0.095 121.040 121.223 -0.146 0.000 2.362 9 L HA -0.181 3.924 4.340 -0.393 0.000 0.219 9 L C 1.010 177.820 176.870 -0.100 0.000 1.134 9 L CA 0.900 55.673 54.840 -0.111 0.000 0.807 9 L CB -0.280 41.736 42.059 -0.071 0.000 0.927 9 L HN 0.328 nan 8.230 nan 0.000 0.447 10 N N -1.729 116.881 118.700 -0.150 0.000 2.235 10 N HA -0.017 4.487 4.740 -0.393 0.000 0.231 10 N C 0.948 176.241 175.510 -0.361 0.000 1.177 10 N CA -0.089 52.833 53.050 -0.213 0.000 0.874 10 N CB 0.361 38.720 38.487 -0.213 0.000 1.097 10 N HN 0.279 nan 8.380 nan 0.000 0.518 11 W N 2.912 123.951 121.300 -0.436 0.000 2.350 11 W HA -0.124 4.299 4.660 -0.395 0.000 0.289 11 W C 2.150 178.545 176.519 -0.207 0.000 1.215 11 W CA 0.862 57.979 57.345 -0.379 0.000 1.236 11 W CB -0.205 29.192 29.460 -0.104 0.000 1.130 11 W HN 0.266 nan 8.180 nan 0.000 0.541 12 E N -0.651 119.595 120.200 0.077 0.000 2.209 12 E HA -0.203 3.911 4.350 -0.393 0.000 0.196 12 E C 1.157 177.781 176.600 0.040 0.000 0.993 12 E CA 1.209 57.645 56.400 0.059 0.000 0.819 12 E CB -1.100 28.632 29.700 0.053 0.000 0.745 12 E HN 0.325 nan 8.360 nan 0.000 0.477 13 N N 0.067 118.764 118.700 -0.004 0.000 2.461 13 N HA -0.017 4.487 4.740 -0.393 0.000 0.188 13 N C 0.835 176.511 175.510 0.278 0.000 1.134 13 N CA 0.483 53.584 53.050 0.085 0.000 0.878 13 N CB -0.010 38.518 38.487 0.068 0.000 0.972 13 N HN 0.474 nan 8.380 nan 0.000 0.456 14 Y N 0.104 120.426 120.300 0.037 0.000 2.458 14 Y HA 0.318 4.632 4.550 -0.393 0.000 0.256 14 Y C 0.726 176.606 175.900 -0.033 0.000 1.159 14 Y CA -0.728 57.367 58.100 -0.010 0.000 1.261 14 Y CB 0.826 39.249 38.460 -0.061 0.000 1.119 14 Y HN -0.148 nan 8.280 nan 0.000 0.524 15 I N 2.349 122.996 120.570 0.129 0.000 2.618 15 I HA -0.089 3.846 4.170 -0.393 0.000 0.284 15 I C -0.281 175.893 176.117 0.095 0.000 1.146 15 I CA 0.389 61.736 61.300 0.078 0.000 1.425 15 I CB 0.563 38.599 38.000 0.059 0.000 1.383 15 I HN 0.017 nan 8.210 nan 0.000 0.562 16 L N 7.345 128.635 121.223 0.112 0.000 2.312 16 L HA 0.364 4.468 4.340 -0.393 0.000 0.281 16 L C 1.220 178.228 176.870 0.229 0.000 1.070 16 L CA -0.693 54.228 54.840 0.135 0.000 0.805 16 L CB 1.114 43.259 42.059 0.144 0.000 1.174 16 L HN 0.589 nan 8.230 nan 0.000 0.434 17 R N 2.505 123.065 120.500 0.100 0.000 2.223 17 R HA 0.151 4.255 4.340 -0.393 0.000 0.198 17 R C 0.205 176.390 176.300 -0.190 0.000 0.984 17 R CA 0.384 56.528 56.100 0.073 0.000 1.018 17 R CB 0.112 30.424 30.300 0.020 0.000 0.945 17 R HN 0.694 nan 8.270 nan 0.000 0.479 18 R N -1.047 119.217 120.500 -0.394 0.000 2.712 18 R HA 0.480 4.585 4.340 -0.393 0.000 0.272 18 R C -0.996 175.067 176.300 -0.395 0.000 1.032 18 R CA -0.834 54.879 56.100 -0.644 0.000 0.874 18 R CB 1.310 31.433 30.300 -0.296 0.000 1.256 18 R HN -0.133 nan 8.270 nan 0.000 0.468 19 V N -2.208 117.536 119.914 -0.284 0.000 3.040 19 V HA 0.683 4.567 4.120 -0.393 0.000 0.312 19 V C -1.338 174.752 176.094 -0.005 0.000 1.115 19 V CA -0.777 61.501 62.300 -0.037 0.000 0.998 19 V CB 2.428 34.329 31.823 0.130 0.000 1.042 19 V HN 0.853 nan 8.190 nan 0.000 0.433 20 D N 2.354 122.784 120.400 0.049 0.000 2.787 20 D HA 0.717 5.121 4.640 -0.393 0.000 0.246 20 D C -1.356 175.014 176.300 0.117 0.000 1.150 20 D CA 0.222 54.209 54.000 -0.022 0.000 0.864 20 D CB 2.543 43.315 40.800 -0.046 0.000 1.481 20 D HN 0.747 nan 8.370 nan 0.000 0.509 21 F N -0.695 119.237 119.950 -0.031 0.000 2.678 21 F HA 0.507 4.798 4.527 -0.393 0.000 0.308 21 F C -2.920 172.869 175.800 -0.019 0.000 1.118 21 F CA -1.977 56.005 58.000 -0.031 0.000 0.959 21 F CB 0.628 39.608 39.000 -0.034 0.000 1.305 21 F HN -0.070 nan 8.300 nan 0.000 0.443 22 P HA 0.184 nan 4.420 nan 0.000 0.275 22 P C 0.373 177.776 177.300 0.172 0.000 1.227 22 P CA -0.200 62.940 63.100 0.067 0.000 0.781 22 P CB 1.463 33.218 31.700 0.092 0.000 0.906 23 T N -2.333 112.272 114.554 0.085 0.000 3.107 23 T HA 0.154 4.268 4.350 -0.393 0.000 0.249 23 T C 0.683 175.500 174.700 0.194 0.000 1.096 23 T CA 0.050 62.241 62.100 0.151 0.000 1.012 23 T CB -0.330 68.560 68.868 0.037 0.000 0.977 23 T HN 0.563 nan 8.240 nan 0.000 0.527 24 S N 0.425 116.242 115.700 0.195 0.000 2.564 24 S HA 0.771 5.005 4.470 -0.393 0.000 0.274 24 S C -1.135 173.640 174.600 0.292 0.000 1.124 24 S CA -1.078 57.239 58.200 0.195 0.000 0.869 24 S CB 1.908 65.145 63.200 0.061 0.000 1.105 24 S HN 0.684 nan 8.310 nan 0.000 0.472 25 Y N -1.636 118.679 120.300 0.025 0.000 2.750 25 Y HA 0.794 5.108 4.550 -0.393 0.000 0.335 25 Y C -1.967 173.940 175.900 0.011 0.000 1.252 25 Y CA -1.581 56.531 58.100 0.020 0.000 1.064 25 Y CB 0.712 39.189 38.460 0.028 0.000 1.321 25 Y HN 0.522 nan 8.280 nan 0.000 0.451 26 V N 2.643 122.598 119.914 0.068 0.000 2.448 26 V HA 0.707 4.591 4.120 -0.393 0.000 0.295 26 V C -0.838 175.274 176.094 0.030 0.000 1.025 26 V CA -0.609 61.673 62.300 -0.031 0.000 0.859 26 V CB 1.211 33.035 31.823 0.003 0.000 0.988 26 V HN 0.849 nan 8.190 nan 0.000 0.431 27 V N 3.460 123.349 119.914 -0.043 0.000 2.841 27 V HA 0.600 4.484 4.120 -0.393 0.000 0.310 27 V C 0.280 176.361 176.094 -0.022 0.000 1.090 27 V CA -0.343 61.964 62.300 0.011 0.000 0.930 27 V CB 1.770 33.634 31.823 0.068 0.000 1.014 27 V HN 0.994 nan 8.190 nan 0.000 0.425 28 E N 4.013 124.208 120.200 -0.007 0.000 2.403 28 E HA -0.272 3.842 4.350 -0.393 0.000 0.241 28 E C 1.082 177.668 176.600 -0.023 0.000 1.201 28 E CA 0.885 57.275 56.400 -0.017 0.000 0.721 28 E CB -1.477 28.208 29.700 -0.024 0.000 1.245 28 E HN 2.012 nan 8.360 nan 0.000 0.392 29 G N -0.057 108.731 108.800 -0.020 0.000 2.159 29 G HA2 -0.328 3.396 3.960 -0.393 0.000 0.256 29 G HA3 -0.328 3.396 3.960 -0.393 0.000 0.256 29 G C -0.051 174.828 174.900 -0.034 0.000 0.977 29 G CA 0.759 45.845 45.100 -0.022 0.000 0.652 29 G HN 0.387 nan 8.290 nan 0.000 0.531 30 E N -0.526 119.643 120.200 -0.052 0.000 2.238 30 E HA 0.528 4.642 4.350 -0.393 0.000 0.267 30 E C -0.092 176.441 176.600 -0.112 0.000 0.887 30 E CA -1.054 55.304 56.400 -0.071 0.000 0.769 30 E CB 2.732 32.389 29.700 -0.073 0.000 1.187 30 E HN 0.066 nan 8.360 nan 0.000 0.416 31 V N 2.601 122.449 119.914 -0.110 0.000 2.637 31 V HA 0.081 3.965 4.120 -0.393 0.000 0.296 31 V C -0.000 175.961 176.094 -0.221 0.000 1.046 31 V CA -0.078 62.130 62.300 -0.153 0.000 1.066 31 V CB 0.956 32.722 31.823 -0.095 0.000 0.968 31 V HN 0.376 nan 8.190 nan 0.000 0.483 32 V N 6.278 125.952 119.914 -0.400 0.000 2.555 32 V HA 0.556 4.440 4.120 -0.393 0.000 0.302 32 V C -0.036 175.867 176.094 -0.318 0.000 1.038 32 V CA -0.904 61.130 62.300 -0.443 0.000 0.887 32 V CB 1.977 33.320 31.823 -0.799 0.000 0.991 32 V HN 0.822 nan 8.190 nan 0.000 0.434 33 R N 3.932 124.364 120.500 -0.113 0.000 2.494 33 R HA 0.563 4.667 4.340 -0.393 0.000 0.305 33 R C -1.035 175.315 176.300 0.084 0.000 0.959 33 R CA -0.903 55.201 56.100 0.007 0.000 0.864 33 R CB 1.843 32.140 30.300 -0.005 0.000 1.159 33 R HN 0.484 nan 8.270 nan 0.000 0.446 34 I N 3.815 124.486 120.570 0.168 0.000 2.494 34 I HA 0.079 4.013 4.170 -0.393 0.000 0.289 34 I C 0.279 176.446 176.117 0.084 0.000 1.106 34 I CA 0.638 62.041 61.300 0.172 0.000 1.369 34 I CB -0.180 37.982 38.000 0.270 0.000 1.410 34 I HN 0.620 nan 8.210 nan 0.000 0.523 35 E N 3.834 124.053 120.200 0.032 0.000 2.383 35 E HA 0.660 4.774 4.350 -0.393 0.000 0.275 35 E C -0.765 175.759 176.600 -0.127 0.000 0.918 35 E CA -1.054 55.321 56.400 -0.043 0.000 0.764 35 E CB 1.985 31.670 29.700 -0.025 0.000 1.252 35 E HN 0.609 nan 8.360 nan 0.000 0.449 36 A N 2.968 125.622 122.820 -0.277 0.000 2.511 36 A HA 0.367 4.451 4.320 -0.393 0.000 0.242 36 A C -0.284 177.202 177.584 -0.164 0.000 1.069 36 A CA 0.301 52.007 52.037 -0.552 0.000 0.763 36 A CB 0.069 18.669 19.000 -0.666 0.000 1.001 36 A HN 0.431 nan 8.150 nan 0.000 0.498 37 M N 2.613 122.230 119.600 0.028 0.000 2.518 37 M HA 0.312 4.557 4.480 -0.393 0.000 0.300 37 M C -2.058 174.405 176.300 0.271 0.000 1.175 37 M CA -2.015 53.381 55.300 0.161 0.000 0.890 37 M CB 1.393 34.097 32.600 0.174 0.000 1.710 37 M HN 0.298 nan 8.290 nan 0.000 0.453 38 P HA -0.068 nan 4.420 nan 0.000 0.218 38 P C -0.233 177.135 177.300 0.113 0.000 1.148 38 P CA 1.346 64.537 63.100 0.153 0.000 0.822 38 P CB 0.257 32.021 31.700 0.108 0.000 0.784 39 R N -0.328 120.236 120.500 0.107 0.000 2.387 39 R HA 0.487 4.591 4.340 -0.393 0.000 0.314 39 R C -0.915 175.385 176.300 -0.000 0.000 0.958 39 R CA -0.629 55.457 56.100 -0.023 0.000 0.846 39 R CB 0.779 31.052 30.300 -0.044 0.000 1.147 39 R HN -0.076 nan 8.270 nan 0.000 0.447 40 L N 4.466 125.624 121.223 -0.109 0.000 2.294 40 L HA 0.451 4.555 4.340 -0.393 0.000 0.283 40 L C -1.550 175.219 176.870 -0.168 0.000 1.015 40 L CA -0.478 54.361 54.840 -0.002 0.000 0.831 40 L CB 0.485 42.564 42.059 0.033 0.000 1.217 40 L HN 0.526 nan 8.230 nan 0.000 0.420 41 Y N 5.627 125.984 120.300 0.094 0.000 2.313 41 Y HA 0.566 4.881 4.550 -0.393 0.000 0.332 41 Y C 0.129 176.064 175.900 0.057 0.000 1.071 41 Y CA -0.322 57.818 58.100 0.066 0.000 1.169 41 Y CB 1.127 39.628 38.460 0.069 0.000 1.192 41 Y HN 0.399 nan 8.280 nan 0.000 0.487 42 I N 3.502 124.162 120.570 0.150 0.000 2.439 42 I HA 0.333 4.267 4.170 -0.393 0.000 0.285 42 I C -0.481 175.679 176.117 0.073 0.000 1.021 42 I CA -0.636 60.721 61.300 0.096 0.000 1.091 42 I CB 1.539 39.575 38.000 0.060 0.000 1.242 42 I HN 0.590 nan 8.210 nan 0.000 0.439 43 S N 4.280 120.014 115.700 0.057 0.000 2.681 43 S HA 1.005 5.239 4.470 -0.393 0.000 0.299 43 S C -0.120 174.476 174.600 -0.007 0.000 1.113 43 S CA -0.507 57.705 58.200 0.019 0.000 1.013 43 S CB 2.321 65.529 63.200 0.015 0.000 1.076 43 S HN 1.129 nan 8.310 nan 0.000 0.534 44 G N 0.827 109.605 108.800 -0.036 0.000 2.321 44 G HA2 0.369 4.093 3.960 -0.393 0.000 0.339 44 G HA3 0.369 4.093 3.960 -0.393 0.000 0.339 44 G C -1.562 173.301 174.900 -0.063 0.000 1.518 44 G CA -1.035 44.039 45.100 -0.044 0.000 0.994 44 G HN 0.638 nan 8.290 nan 0.000 0.668 45 M N 1.060 120.620 119.600 -0.067 0.000 2.436 45 M HA 0.723 4.967 4.480 -0.393 0.000 0.331 45 M C 1.238 177.511 176.300 -0.046 0.000 1.135 45 M CA 0.322 55.577 55.300 -0.076 0.000 0.987 45 M CB 0.366 32.903 32.600 -0.106 0.000 1.687 45 M HN 2.421 nan 8.290 nan 0.000 0.445 46 G N 2.299 111.075 108.800 -0.041 0.000 2.622 46 G HA2 -0.304 3.421 3.960 -0.393 0.000 0.307 46 G HA3 -0.304 3.421 3.960 -0.393 0.000 0.307 46 G C 0.758 175.653 174.900 -0.007 0.000 1.226 46 G CA 0.546 45.635 45.100 -0.019 0.000 0.997 46 G HN 1.091 nan 8.290 nan 0.000 0.551 47 G N -0.554 108.242 108.800 -0.007 0.000 2.559 47 G HA2 0.192 3.916 3.960 -0.393 0.000 0.216 47 G HA3 0.192 3.916 3.960 -0.393 0.000 0.216 47 G C 1.878 176.778 174.900 0.001 0.000 1.126 47 G CA 2.016 47.114 45.100 -0.003 0.000 0.778 47 G HN 0.931 nan 8.290 nan 0.000 0.543 48 S N -0.099 115.604 115.700 0.005 0.000 2.441 48 S HA 0.094 4.328 4.470 -0.393 0.000 0.224 48 S C 2.452 177.053 174.600 0.002 0.000 1.043 48 S CA 0.552 58.762 58.200 0.017 0.000 0.948 48 S CB 0.031 63.248 63.200 0.028 0.000 0.810 48 S HN 0.441 nan 8.310 nan 0.000 0.504 49 G N 1.163 109.955 108.800 -0.014 0.000 2.471 49 G HA2 -0.132 3.593 3.960 -0.393 0.000 0.219 49 G HA3 -0.132 3.593 3.960 -0.393 0.000 0.219 49 G C 1.431 176.318 174.900 -0.022 0.000 1.125 49 G CA 0.737 45.822 45.100 -0.026 0.000 0.775 49 G HN 0.391 nan 8.290 nan 0.000 0.548 50 V N 0.620 120.530 119.914 -0.007 0.000 2.453 50 V HA -0.203 3.681 4.120 -0.393 0.000 0.252 50 V C 2.857 178.946 176.094 -0.007 0.000 1.068 50 V CA 2.075 64.375 62.300 0.001 0.000 1.070 50 V CB -0.241 31.597 31.823 0.025 0.000 0.664 50 V HN 0.218 nan 8.190 nan 0.000 0.461 51 V N 0.533 120.449 119.914 0.003 0.000 2.295 51 V HA -0.231 3.653 4.120 -0.393 0.000 0.246 51 V C 2.853 178.953 176.094 0.009 0.000 1.049 51 V CA 2.177 64.487 62.300 0.017 0.000 1.024 51 V CB -1.397 30.443 31.823 0.028 0.000 0.648 51 V HN 0.673 nan 8.190 nan 0.000 0.447 52 A N 0.030 122.850 122.820 -0.000 0.000 1.892 52 A HA -0.298 3.786 4.320 -0.393 0.000 0.218 52 A C 1.999 179.556 177.584 -0.044 0.000 1.188 52 A CA 2.296 54.328 52.037 -0.008 0.000 0.631 52 A CB -0.715 18.278 19.000 -0.011 0.000 0.822 52 A HN 0.561 nan 8.150 nan 0.000 0.447 53 D N -0.116 120.247 120.400 -0.062 0.000 2.117 53 D HA -0.086 4.319 4.640 -0.393 0.000 0.198 53 D C 1.972 178.184 176.300 -0.147 0.000 0.982 53 D CA 1.073 55.017 54.000 -0.092 0.000 0.828 53 D CB -0.323 40.433 40.800 -0.072 0.000 0.967 53 D HN 0.470 nan 8.370 nan 0.000 0.464 54 L N 0.334 121.459 121.223 -0.164 0.000 2.109 54 L HA -0.024 4.080 4.340 -0.393 0.000 0.207 54 L C 2.481 179.069 176.870 -0.470 0.000 1.086 54 L CA 0.493 55.119 54.840 -0.356 0.000 0.760 54 L CB -0.186 41.712 42.059 -0.269 0.000 0.910 54 L HN -0.005 nan 8.230 nan 0.000 0.437 55 I N -0.361 120.129 120.570 -0.133 0.000 2.315 55 I HA -0.279 3.655 4.170 -0.393 0.000 0.248 55 I C 2.826 178.850 176.117 -0.156 0.000 1.117 55 I CA 1.032 62.344 61.300 0.021 0.000 1.404 55 I CB -0.316 37.786 38.000 0.170 0.000 1.071 55 I HN 0.260 nan 8.210 nan 0.000 0.419 56 R N 1.157 121.564 120.500 -0.154 0.000 2.083 56 R HA -0.211 3.893 4.340 -0.393 0.000 0.237 56 R C 1.881 178.036 176.300 -0.241 0.000 1.137 56 R CA 2.111 58.108 56.100 -0.172 0.000 0.951 56 R CB -0.169 30.057 30.300 -0.123 0.000 0.851 56 R HN 0.256 nan 8.270 nan 0.000 0.434 57 D N -0.011 120.216 120.400 -0.288 0.000 2.116 57 D HA -0.202 4.202 4.640 -0.393 0.000 0.193 57 D C 1.750 177.867 176.300 -0.305 0.000 0.998 57 D CA 1.562 55.375 54.000 -0.312 0.000 0.836 57 D CB -0.447 40.108 40.800 -0.409 0.000 0.951 57 D HN 0.295 nan 8.370 nan 0.000 0.449 58 F N 1.118 120.908 119.950 -0.265 0.000 2.134 58 F HA -0.205 4.087 4.527 -0.391 0.000 0.299 58 F C 2.753 178.067 175.800 -0.810 0.000 1.097 58 F CA 0.990 58.792 58.000 -0.329 0.000 1.264 58 F CB -0.334 38.466 39.000 -0.333 0.000 1.001 58 F HN -0.016 nan 8.300 nan 0.000 0.479 59 S N 0.642 115.808 115.700 -0.891 0.000 2.399 59 S HA -0.151 4.083 4.470 -0.393 0.000 0.231 59 S C 1.808 176.187 174.600 -0.367 0.000 1.022 59 S CA 1.006 58.667 58.200 -0.898 0.000 0.983 59 S CB -0.830 62.130 63.200 -0.400 0.000 0.803 59 S HN 0.413 nan 8.310 nan 0.000 0.480 60 L N 0.681 121.747 121.223 -0.262 0.000 2.127 60 L HA -0.003 4.101 4.340 -0.393 0.000 0.203 60 L C 3.026 179.783 176.870 -0.190 0.000 1.080 60 L CA 1.417 56.161 54.840 -0.159 0.000 0.768 60 L CB -1.206 40.787 42.059 -0.110 0.000 0.924 60 L HN 0.328 nan 8.230 nan 0.000 0.444 61 T N -1.192 113.201 114.554 -0.268 0.000 2.708 61 T HA -0.203 3.911 4.350 -0.393 0.000 0.266 61 T C 1.077 175.439 174.700 -0.564 0.000 1.037 61 T CA 1.628 63.455 62.100 -0.455 0.000 1.146 61 T CB -0.291 68.232 68.868 -0.576 0.000 0.865 61 T HN 0.402 nan 8.240 nan 0.000 0.435 62 W N 1.560 122.804 121.300 -0.093 0.000 3.316 62 W HA 0.411 4.839 4.660 -0.388 0.000 0.327 62 W C 0.763 177.342 176.519 0.100 0.000 1.232 62 W CA -0.726 56.627 57.345 0.014 0.000 1.805 62 W CB -0.524 28.990 29.460 0.090 0.000 1.090 62 W HN 0.272 nan 8.180 nan 0.000 0.654 63 N N 0.285 119.074 118.700 0.148 0.000 2.738 63 N HA -0.177 4.327 4.740 -0.393 0.000 0.249 63 N C -0.587 175.112 175.510 0.314 0.000 1.047 63 N CA -0.099 53.049 53.050 0.163 0.000 0.707 63 N CB -0.758 37.806 38.487 0.129 0.000 0.937 63 N HN 0.034 nan 8.380 nan 0.000 0.545 64 W N 0.992 122.346 121.300 0.091 0.000 2.158 64 W HA 0.128 4.554 4.660 -0.389 0.000 0.339 64 W C 1.106 177.634 176.519 0.016 0.000 1.294 64 W CA -0.116 57.258 57.345 0.048 0.000 1.231 64 W CB 0.018 29.488 29.460 0.018 0.000 1.143 64 W HN 0.129 nan 8.180 nan 0.000 0.571 65 E N 1.432 121.762 120.200 0.216 0.000 2.325 65 E HA 0.300 4.414 4.350 -0.393 0.000 0.295 65 E C -0.662 175.997 176.600 0.099 0.000 1.461 65 E CA -0.199 56.279 56.400 0.129 0.000 1.698 65 E CB 0.454 30.213 29.700 0.097 0.000 1.496 65 E HN 0.125 nan 8.360 nan 0.000 0.474 66 V N 0.729 120.702 119.914 0.099 0.000 3.023 66 V HA 0.157 4.041 4.120 -0.393 0.000 0.294 66 V C -1.665 174.453 176.094 0.039 0.000 1.324 66 V CA -0.801 61.512 62.300 0.021 0.000 0.979 66 V CB 2.234 33.914 31.823 -0.238 0.000 1.093 66 V HN 0.366 nan 8.190 nan 0.000 0.434 67 E N 4.572 124.773 120.200 0.001 0.000 2.081 67 E HA 0.568 4.682 4.350 -0.393 0.000 0.281 67 E C -1.314 175.230 176.600 -0.094 0.000 0.986 67 E CA -0.456 55.924 56.400 -0.033 0.000 0.796 67 E CB 1.616 31.294 29.700 -0.036 0.000 1.085 67 E HN 0.600 nan 8.360 nan 0.000 0.398 68 V N 6.784 126.651 119.914 -0.078 0.000 2.432 68 V HA 0.329 4.213 4.120 -0.393 0.000 0.275 68 V C 0.197 176.210 176.094 -0.135 0.000 1.043 68 V CA -0.398 61.843 62.300 -0.099 0.000 0.925 68 V CB 1.010 32.809 31.823 -0.040 0.000 0.985 68 V HN 0.645 nan 8.190 nan 0.000 0.466 69 I N 4.164 124.615 120.570 -0.200 0.000 2.418 69 I HA 0.606 4.540 4.170 -0.393 0.000 0.287 69 I C 0.384 176.480 176.117 -0.034 0.000 1.008 69 I CA -0.560 60.651 61.300 -0.148 0.000 1.104 69 I CB 1.802 39.637 38.000 -0.275 0.000 1.264 69 I HN 0.658 nan 8.210 nan 0.000 0.438 70 A N 6.591 129.401 122.820 -0.017 0.000 2.366 70 A HA 0.656 4.740 4.320 -0.393 0.000 0.272 70 A C -0.376 177.225 177.584 0.027 0.000 1.135 70 A CA -0.295 51.741 52.037 -0.002 0.000 0.804 70 A CB 0.605 19.576 19.000 -0.047 0.000 1.064 70 A HN 0.481 nan 8.150 nan 0.000 0.499 71 V N 3.851 123.788 119.914 0.039 0.000 2.376 71 V HA 0.328 4.212 4.120 -0.393 0.000 0.287 71 V C -0.003 176.073 176.094 -0.031 0.000 1.015 71 V CA -0.421 61.895 62.300 0.026 0.000 0.834 71 V CB 1.141 32.999 31.823 0.059 0.000 1.001 71 V HN 0.906 nan 8.190 nan 0.000 0.428 72 K N 3.177 123.542 120.400 -0.058 0.000 3.122 72 K HA 0.504 4.588 4.320 -0.393 0.000 0.193 72 K C -0.990 175.535 176.600 -0.124 0.000 1.141 72 K CA -0.368 55.861 56.287 -0.097 0.000 0.975 72 K CB 0.838 33.278 32.500 -0.100 0.000 1.173 72 K HN 0.680 nan 8.250 nan 0.000 0.546 73 D N -1.335 118.974 120.400 -0.152 0.000 2.639 73 D HA 0.143 4.547 4.640 -0.393 0.000 0.271 73 D C 0.266 176.371 176.300 -0.326 0.000 1.254 73 D CA -0.623 53.264 54.000 -0.189 0.000 0.810 73 D CB 0.684 41.468 40.800 -0.027 0.000 1.351 73 D HN -0.012 nan 8.370 nan 0.000 0.427 74 Y N -0.038 119.911 120.300 -0.585 0.000 2.352 74 Y HA 0.155 4.468 4.550 -0.394 0.000 0.292 74 Y C 0.595 176.089 175.900 -0.676 0.000 1.136 74 Y CA 0.858 58.416 58.100 -0.903 0.000 1.227 74 Y CB -0.005 37.398 38.460 -1.762 0.000 0.991 74 Y HN 0.110 nan 8.280 nan 0.000 0.545 75 F N 0.185 120.178 119.950 0.071 0.000 2.449 75 F HA 0.434 4.725 4.527 -0.394 0.000 0.342 75 F C -0.579 175.114 175.800 -0.178 0.000 1.127 75 F CA -1.296 56.683 58.000 -0.036 0.000 0.975 75 F CB 1.333 40.326 39.000 -0.011 0.000 1.146 75 F HN -0.336 nan 8.300 nan 0.000 0.444 76 L N 4.819 125.881 121.223 -0.268 0.000 2.322 76 L HA 0.508 4.613 4.340 -0.393 0.000 0.281 76 L C 0.256 176.745 176.870 -0.635 0.000 1.014 76 L CA -0.307 54.250 54.840 -0.472 0.000 0.815 76 L CB 1.306 43.006 42.059 -0.597 0.000 1.247 76 L HN 0.468 nan 8.230 nan 0.000 0.421 77 K N 3.874 124.103 120.400 -0.286 0.000 2.358 77 K HA 0.389 4.473 4.320 -0.393 0.000 0.197 77 K C 0.103 176.690 176.600 -0.023 0.000 1.025 77 K CA 0.124 56.341 56.287 -0.116 0.000 1.104 77 K CB 0.516 33.002 32.500 -0.024 0.000 0.855 77 K HN 0.675 nan 8.250 nan 0.000 0.531 78 A N 1.397 124.136 122.820 -0.134 0.000 2.477 78 A HA 0.139 4.223 4.320 -0.393 0.000 0.246 78 A C 0.979 178.630 177.584 0.112 0.000 1.078 78 A CA -0.030 51.955 52.037 -0.088 0.000 0.770 78 A CB 0.329 18.954 19.000 -0.624 0.000 1.011 78 A HN 0.203 nan 8.150 nan 0.000 0.494 79 R N 0.290 120.854 120.500 0.107 0.000 2.223 79 R HA 0.087 4.191 4.340 -0.393 0.000 0.198 79 R C -0.568 175.777 176.300 0.074 0.000 0.984 79 R CA 1.133 57.289 56.100 0.093 0.000 1.018 79 R CB 0.174 30.521 30.300 0.077 0.000 0.945 79 R HN 0.985 nan 8.270 nan 0.000 0.479 80 D N -2.313 118.151 120.400 0.106 0.000 2.692 80 D HA 0.574 4.979 4.640 -0.393 0.000 0.303 80 D C -0.002 176.425 176.300 0.211 0.000 1.278 80 D CA -0.298 53.773 54.000 0.119 0.000 0.852 80 D CB 0.955 41.817 40.800 0.102 0.000 1.375 80 D HN 0.018 nan 8.370 nan 0.000 0.453 81 G N -1.489 107.441 108.800 0.217 0.000 2.316 81 G HA2 0.451 4.175 3.960 -0.393 0.000 0.349 81 G HA3 0.451 4.175 3.960 -0.393 0.000 0.349 81 G C -2.203 172.852 174.900 0.259 0.000 1.274 81 G CA -0.492 44.795 45.100 0.312 0.000 1.018 81 G HN 1.027 nan 8.290 nan 0.000 0.486 82 L N -0.444 120.962 121.223 0.305 0.000 2.365 82 L HA 0.940 5.044 4.340 -0.393 0.000 0.273 82 L C -0.813 176.228 176.870 0.285 0.000 1.000 82 L CA -1.049 53.940 54.840 0.248 0.000 0.819 82 L CB 1.660 43.856 42.059 0.228 0.000 1.284 82 L HN 1.040 nan 8.230 nan 0.000 0.418 83 L N 5.827 127.178 121.223 0.212 0.000 2.322 83 L HA 0.633 4.737 4.340 -0.393 0.000 0.281 83 L C -1.080 175.856 176.870 0.110 0.000 1.014 83 L CA -0.055 54.897 54.840 0.188 0.000 0.815 83 L CB 1.314 43.463 42.059 0.149 0.000 1.247 83 L HN 0.576 nan 8.230 nan 0.000 0.421 84 I N 5.287 125.915 120.570 0.097 0.000 2.355 84 I HA 0.564 4.498 4.170 -0.393 0.000 0.288 84 I C -0.148 175.987 176.117 0.030 0.000 0.999 84 I CA -0.558 60.761 61.300 0.033 0.000 1.163 84 I CB 1.664 39.684 38.000 0.035 0.000 1.316 84 I HN 0.777 nan 8.210 nan 0.000 0.454 85 A N 7.088 129.908 122.820 -0.000 0.000 2.258 85 A HA 0.707 4.792 4.320 -0.393 0.000 0.316 85 A C -0.572 177.002 177.584 -0.018 0.000 1.279 85 A CA -0.458 51.578 52.037 -0.001 0.000 0.876 85 A CB 0.788 19.787 19.000 -0.002 0.000 1.170 85 A HN 0.456 nan 8.150 nan 0.000 0.520 86 V N 2.336 122.244 119.914 -0.009 0.000 2.384 86 V HA 0.687 4.571 4.120 -0.393 0.000 0.287 86 V C 0.261 176.352 176.094 -0.004 0.000 1.020 86 V CA -0.262 62.034 62.300 -0.007 0.000 0.850 86 V CB 1.212 33.039 31.823 0.006 0.000 0.987 86 V HN 0.880 nan 8.190 nan 0.000 0.436 87 S N 3.111 118.808 115.700 -0.004 0.000 2.750 87 S HA 0.353 4.587 4.470 -0.393 0.000 0.276 87 S C 0.130 174.744 174.600 0.023 0.000 1.165 87 S CA -0.527 57.681 58.200 0.013 0.000 1.047 87 S CB 0.788 63.983 63.200 -0.009 0.000 1.056 87 S HN 0.709 nan 8.310 nan 0.000 0.481 88 Y N 4.885 125.160 120.300 -0.042 0.000 2.081 88 Y HA -0.224 4.090 4.550 -0.393 0.000 0.280 88 Y C 2.447 178.321 175.900 -0.043 0.000 1.163 88 Y CA 2.971 61.043 58.100 -0.046 0.000 1.135 88 Y CB -0.398 38.035 38.460 -0.045 0.000 0.970 88 Y HN 0.776 nan 8.280 nan 0.000 0.498 89 S N -1.100 114.658 115.700 0.096 0.000 2.406 89 S HA 0.072 4.306 4.470 -0.393 0.000 0.228 89 S C 1.942 176.503 174.600 -0.066 0.000 1.020 89 S CA 0.908 59.112 58.200 0.008 0.000 0.965 89 S CB -0.724 62.528 63.200 0.087 0.000 0.798 89 S HN 1.101 nan 8.310 nan 0.000 0.488 90 G N 1.563 110.334 108.800 -0.048 0.000 2.179 90 G HA2 -0.247 3.477 3.960 -0.393 0.000 0.260 90 G HA3 -0.247 3.477 3.960 -0.393 0.000 0.260 90 G C 0.567 175.452 174.900 -0.024 0.000 0.977 90 G CA 0.368 45.439 45.100 -0.048 0.000 0.641 90 G HN 0.545 nan 8.290 nan 0.000 0.533 91 N N 0.038 118.732 118.700 -0.010 0.000 2.184 91 N HA 0.109 4.613 4.740 -0.393 0.000 0.206 91 N C 0.397 175.906 175.510 -0.001 0.000 1.151 91 N CA 0.545 53.594 53.050 -0.001 0.000 0.878 91 N CB 0.487 38.977 38.487 0.005 0.000 1.014 91 N HN 0.332 nan 8.380 nan 0.000 0.512 92 T N 1.792 116.337 114.554 -0.014 0.000 2.799 92 T HA 0.066 4.180 4.350 -0.393 0.000 0.296 92 T C 1.653 176.317 174.700 -0.060 0.000 0.947 92 T CA -0.183 61.891 62.100 -0.044 0.000 1.141 92 T CB 1.114 69.948 68.868 -0.056 0.000 0.891 92 T HN -0.012 nan 8.240 nan 0.000 0.533 93 I N 3.656 124.182 120.570 -0.073 0.000 2.226 93 I HA -0.092 3.843 4.170 -0.393 0.000 0.245 93 I C 1.997 178.025 176.117 -0.147 0.000 1.100 93 I CA 1.649 62.937 61.300 -0.019 0.000 1.374 93 I CB -0.218 37.811 38.000 0.048 0.000 1.057 93 I HN 0.619 nan 8.210 nan 0.000 0.413 94 E N -0.213 119.692 120.200 -0.492 0.000 2.058 94 E HA -0.206 3.908 4.350 -0.393 0.000 0.194 94 E C 2.134 178.565 176.600 -0.281 0.000 0.997 94 E CA 2.248 58.204 56.400 -0.739 0.000 0.801 94 E CB -0.669 28.542 29.700 -0.815 0.000 0.746 94 E HN 0.463 nan 8.360 nan 0.000 0.450 95 T N 0.958 115.411 114.554 -0.168 0.000 2.821 95 T HA -0.066 4.049 4.350 -0.393 0.000 0.267 95 T C 1.869 176.573 174.700 0.007 0.000 1.046 95 T CA 0.808 62.867 62.100 -0.069 0.000 1.139 95 T CB -0.207 68.626 68.868 -0.058 0.000 0.871 95 T HN 0.055 nan 8.240 nan 0.000 0.454 96 L N -0.545 120.702 121.223 0.039 0.000 2.046 96 L HA -0.091 4.013 4.340 -0.393 0.000 0.208 96 L C 2.423 179.387 176.870 0.158 0.000 1.077 96 L CA 1.381 56.273 54.840 0.087 0.000 0.747 96 L CB -0.673 41.443 42.059 0.095 0.000 0.896 96 L HN 0.205 nan 8.230 nan 0.000 0.432 97 Y N 0.876 121.173 120.300 -0.005 0.000 2.165 97 Y HA -0.301 4.013 4.550 -0.392 0.000 0.286 97 Y C 3.151 179.081 175.900 0.050 0.000 1.155 97 Y CA 1.900 60.021 58.100 0.035 0.000 1.164 97 Y CB -1.126 37.350 38.460 0.027 0.000 0.978 97 Y HN 0.363 nan 8.280 nan 0.000 0.513 98 T N -3.146 111.510 114.554 0.171 0.000 2.788 98 T HA -0.147 3.967 4.350 -0.393 0.000 0.268 98 T C 1.964 176.755 174.700 0.151 0.000 1.044 98 T CA 1.542 63.714 62.100 0.120 0.000 1.139 98 T CB -1.066 67.824 68.868 0.036 0.000 0.867 98 T HN 0.109 nan 8.240 nan 0.000 0.454 99 V N 1.500 121.479 119.914 0.109 0.000 2.453 99 V HA -0.047 3.837 4.120 -0.393 0.000 0.247 99 V C 2.989 179.139 176.094 0.093 0.000 1.048 99 V CA 1.515 63.868 62.300 0.088 0.000 1.049 99 V CB -0.526 31.324 31.823 0.046 0.000 0.672 99 V HN 0.424 nan 8.190 nan 0.000 0.457 100 E N -0.395 119.858 120.200 0.089 0.000 2.077 100 E HA -0.239 3.875 4.350 -0.393 0.000 0.193 100 E C 2.020 178.671 176.600 0.084 0.000 0.989 100 E CA 1.619 58.053 56.400 0.057 0.000 0.800 100 E CB -0.389 29.311 29.700 0.001 0.000 0.746 100 E HN 0.769 nan 8.360 nan 0.000 0.452 101 Y N 1.327 121.641 120.300 0.023 0.000 2.145 101 Y HA -0.231 4.084 4.550 -0.392 0.000 0.286 101 Y C 2.299 178.210 175.900 0.019 0.000 1.145 101 Y CA 1.943 60.061 58.100 0.030 0.000 1.148 101 Y CB -0.368 38.126 38.460 0.057 0.000 0.981 101 Y HN 0.019 nan 8.280 nan 0.000 0.507 102 A N 0.454 123.376 122.820 0.169 0.000 1.908 102 A HA -0.238 3.846 4.320 -0.393 0.000 0.218 102 A C 2.198 179.779 177.584 -0.006 0.000 1.181 102 A CA 2.158 54.240 52.037 0.075 0.000 0.627 102 A CB -0.644 18.436 19.000 0.135 0.000 0.818 102 A HN 0.555 nan 8.150 nan 0.000 0.445 103 K N -0.781 119.633 120.400 0.023 0.000 2.057 103 K HA -0.105 3.980 4.320 -0.393 0.000 0.207 103 K C 2.329 178.902 176.600 -0.045 0.000 1.049 103 K CA 1.440 57.741 56.287 0.023 0.000 0.931 103 K CB -0.183 32.344 32.500 0.046 0.000 0.714 103 K HN 0.379 nan 8.250 nan 0.000 0.440 104 R N 0.201 120.643 120.500 -0.096 0.000 2.092 104 R HA -0.014 4.090 4.340 -0.393 0.000 0.231 104 R C 1.740 177.933 176.300 -0.179 0.000 1.119 104 R CA 0.887 56.907 56.100 -0.134 0.000 0.970 104 R CB 0.056 30.263 30.300 -0.156 0.000 0.864 104 R HN 0.014 nan 8.270 nan 0.000 0.440 105 R N 0.463 120.805 120.500 -0.263 0.000 2.317 105 R HA 0.141 4.246 4.340 -0.393 0.000 0.208 105 R C 0.178 176.403 176.300 -0.126 0.000 0.914 105 R CA -0.014 55.937 56.100 -0.249 0.000 1.060 105 R CB -0.080 29.965 30.300 -0.424 0.000 1.015 105 R HN 0.211 nan 8.270 nan 0.000 0.498 106 R N 0.310 120.756 120.500 -0.090 0.000 3.641 106 R HA -0.159 3.945 4.340 -0.393 0.000 0.286 106 R C -0.427 175.861 176.300 -0.021 0.000 1.153 106 R CA 0.579 56.645 56.100 -0.056 0.000 0.775 106 R CB -2.325 27.938 30.300 -0.062 0.000 1.215 106 R HN 0.199 nan 8.270 nan 0.000 0.474 107 I N 2.989 123.560 120.570 0.001 0.000 2.352 107 I HA 0.168 4.102 4.170 -0.393 0.000 0.290 107 I C -1.403 174.779 176.117 0.108 0.000 1.036 107 I CA -2.104 59.230 61.300 0.057 0.000 1.336 107 I CB 0.733 38.774 38.000 0.070 0.000 1.407 107 I HN -0.185 nan 8.210 nan 0.000 0.497 108 P HA 0.171 nan 4.420 nan 0.000 0.268 108 P C -1.004 176.415 177.300 0.199 0.000 1.205 108 P CA -0.172 63.056 63.100 0.213 0.000 0.771 108 P CB 1.030 32.835 31.700 0.175 0.000 0.858 109 A N 2.663 125.608 122.820 0.207 0.000 2.486 109 A HA 0.610 4.694 4.320 -0.393 0.000 0.300 109 A C -1.196 176.340 177.584 -0.079 0.000 1.048 109 A CA -0.606 51.471 52.037 0.066 0.000 0.696 109 A CB 1.565 20.603 19.000 0.064 0.000 1.278 109 A HN 0.275 nan 8.150 nan 0.000 0.405 110 V N 1.391 121.234 119.914 -0.118 0.000 2.487 110 V HA 0.719 4.603 4.120 -0.393 0.000 0.298 110 V C 0.505 176.492 176.094 -0.179 0.000 1.028 110 V CA -0.292 61.861 62.300 -0.245 0.000 0.860 110 V CB 1.442 33.014 31.823 -0.418 0.000 0.991 110 V HN 1.341 nan 8.190 nan 0.000 0.427 111 A N 5.907 128.621 122.820 -0.176 0.000 2.303 111 A HA 0.907 4.991 4.320 -0.393 0.000 0.317 111 A C -0.633 176.879 177.584 -0.120 0.000 1.149 111 A CA -0.479 51.487 52.037 -0.120 0.000 0.822 111 A CB 0.583 19.522 19.000 -0.102 0.000 1.131 111 A HN 0.780 nan 8.150 nan 0.000 0.493 112 I N 1.367 121.886 120.570 -0.085 0.000 2.447 112 I HA 0.566 4.500 4.170 -0.393 0.000 0.287 112 I C -0.056 176.020 176.117 -0.068 0.000 1.023 112 I CA -0.049 61.208 61.300 -0.071 0.000 1.083 112 I CB 2.235 40.207 38.000 -0.047 0.000 1.245 112 I HN 0.738 nan 8.210 nan 0.000 0.434 113 T N 1.522 116.020 114.554 -0.094 0.000 2.733 113 T HA 0.189 4.303 4.350 -0.393 0.000 0.312 113 T C 0.617 175.191 174.700 -0.210 0.000 1.590 113 T CA 0.150 62.165 62.100 -0.141 0.000 1.005 113 T CB 1.502 70.299 68.868 -0.118 0.000 1.528 113 T HN 0.704 nan 8.240 nan 0.000 0.496 114 T N -0.845 113.500 114.554 -0.349 0.000 3.067 114 T HA 0.569 4.683 4.350 -0.393 0.000 0.257 114 T C 1.272 175.839 174.700 -0.223 0.000 1.105 114 T CA 1.357 63.247 62.100 -0.351 0.000 1.104 114 T CB 0.018 68.533 68.868 -0.589 0.000 0.925 114 T HN 1.359 nan 8.240 nan 0.000 0.498 115 G N -0.001 108.688 108.800 -0.185 0.000 2.419 115 G HA2 0.451 4.176 3.960 -0.393 0.000 0.061 115 G HA3 0.451 4.176 3.960 -0.393 0.000 0.061 115 G C 0.407 175.251 174.900 -0.093 0.000 0.907 115 G CA 0.151 45.180 45.100 -0.119 0.000 1.174 115 G HN 1.239 nan 8.290 nan 0.000 0.468 116 G N -0.106 108.651 108.800 -0.072 0.000 2.601 116 G HA2 -0.198 3.526 3.960 -0.393 0.000 0.261 116 G HA3 -0.198 3.526 3.960 -0.393 0.000 0.261 116 G C 0.899 175.777 174.900 -0.037 0.000 1.289 116 G CA 1.108 46.179 45.100 -0.048 0.000 0.920 116 G HN 1.049 nan 8.290 nan 0.000 0.571 117 R N -0.811 119.675 120.500 -0.024 0.000 2.115 117 R HA 0.035 4.139 4.340 -0.393 0.000 0.230 117 R C 2.729 179.017 176.300 -0.020 0.000 1.111 117 R CA 1.458 57.549 56.100 -0.015 0.000 0.976 117 R CB -0.338 29.961 30.300 -0.001 0.000 0.870 117 R HN 0.397 nan 8.270 nan 0.000 0.445 118 L N 0.801 122.008 121.223 -0.027 0.000 2.083 118 L HA -0.055 4.050 4.340 -0.393 0.000 0.209 118 L C 2.061 178.904 176.870 -0.045 0.000 1.083 118 L CA 1.800 56.620 54.840 -0.033 0.000 0.752 118 L CB -0.531 41.505 42.059 -0.039 0.000 0.899 118 L HN 0.110 nan 8.230 nan 0.000 0.433 119 A N -1.573 121.216 122.820 -0.052 0.000 2.168 119 A HA -0.079 4.005 4.320 -0.393 0.000 0.215 119 A C 1.722 179.280 177.584 -0.043 0.000 1.152 119 A CA 0.863 52.867 52.037 -0.056 0.000 0.716 119 A CB -0.314 18.650 19.000 -0.062 0.000 0.794 119 A HN 0.591 nan 8.150 nan 0.000 0.465 120 Q N -1.069 118.711 119.800 -0.033 0.000 2.198 120 Q HA 0.297 4.402 4.340 -0.393 0.000 0.209 120 Q C 1.028 177.018 176.000 -0.016 0.000 0.848 120 Q CA 0.099 55.888 55.803 -0.023 0.000 0.974 120 Q CB 0.253 28.980 28.738 -0.017 0.000 1.115 120 Q HN 0.720 nan 8.270 nan 0.000 0.494 121 M N -0.819 118.768 119.600 -0.022 0.000 2.561 121 M HA 0.133 4.377 4.480 -0.393 0.000 0.238 121 M C 0.675 176.972 176.300 -0.005 0.000 1.131 121 M CA 0.597 55.890 55.300 -0.011 0.000 1.046 121 M CB 0.349 32.942 32.600 -0.011 0.000 1.532 121 M HN 0.357 nan 8.290 nan 0.000 0.497 122 G N 1.382 110.171 108.800 -0.017 0.000 2.159 122 G HA2 -0.214 3.510 3.960 -0.393 0.000 0.256 122 G HA3 -0.214 3.510 3.960 -0.393 0.000 0.256 122 G C 0.103 174.969 174.900 -0.056 0.000 0.977 122 G CA 0.274 45.375 45.100 0.001 0.000 0.652 122 G HN 0.498 nan 8.290 nan 0.000 0.531 123 V N -2.708 117.101 119.914 -0.175 0.000 2.834 123 V HA 0.884 4.768 4.120 -0.393 0.000 0.313 123 V C -1.990 173.856 176.094 -0.413 0.000 1.060 123 V CA -2.833 59.175 62.300 -0.487 0.000 0.989 123 V CB 1.555 33.157 31.823 -0.370 0.000 1.041 123 V HN 0.010 nan 8.190 nan 0.000 0.459 124 P HA 0.245 nan 4.420 nan 0.000 0.262 124 P C -0.459 176.730 177.300 -0.185 0.000 1.182 124 P CA 0.652 63.614 63.100 -0.229 0.000 0.761 124 P CB 0.211 31.836 31.700 -0.125 0.000 0.795 125 T N 2.474 116.973 114.554 -0.092 0.000 2.881 125 T HA 0.348 4.462 4.350 -0.393 0.000 0.290 125 T C -0.525 174.150 174.700 -0.040 0.000 1.000 125 T CA -0.469 61.576 62.100 -0.092 0.000 0.978 125 T CB 1.088 69.908 68.868 -0.080 0.000 0.997 125 T HN -0.065 nan 8.240 nan 0.000 0.443 126 V N 4.918 124.794 119.914 -0.063 0.000 2.350 126 V HA 0.403 4.287 4.120 -0.393 0.000 0.276 126 V C -0.052 176.015 176.094 -0.045 0.000 1.028 126 V CA -0.873 61.414 62.300 -0.021 0.000 0.860 126 V CB 0.932 32.745 31.823 -0.016 0.000 0.990 126 V HN 0.724 nan 8.190 nan 0.000 0.453 127 I N 6.410 126.955 120.570 -0.041 0.000 2.342 127 I HA 0.378 4.312 4.170 -0.393 0.000 0.291 127 I C 0.229 176.307 176.117 -0.065 0.000 1.010 127 I CA -0.033 61.226 61.300 -0.068 0.000 1.308 127 I CB 1.567 39.528 38.000 -0.066 0.000 1.400 127 I HN 0.505 nan 8.210 nan 0.000 0.488 128 V N 5.597 125.455 119.914 -0.092 0.000 2.881 128 V HA 0.695 4.580 4.120 -0.393 0.000 0.316 128 V C -2.555 173.475 176.094 -0.106 0.000 1.070 128 V CA -2.286 59.967 62.300 -0.078 0.000 0.976 128 V CB 1.259 33.048 31.823 -0.056 0.000 1.038 128 V HN 0.492 nan 8.190 nan 0.000 0.446 129 P HA 0.271 nan 4.420 nan 0.000 0.269 129 P C -0.612 176.608 177.300 -0.133 0.000 1.215 129 P CA -0.137 62.884 63.100 -0.132 0.000 0.780 129 P CB 0.304 31.903 31.700 -0.168 0.000 0.898 130 K N 0.908 121.238 120.400 -0.116 0.000 2.107 130 K HA 0.675 4.759 4.320 -0.393 0.000 0.251 130 K C 0.043 176.587 176.600 -0.095 0.000 1.012 130 K CA -0.488 55.805 56.287 0.010 0.000 0.920 130 K CB 0.695 33.205 32.500 0.017 0.000 1.033 130 K HN 0.522 nan 8.250 nan 0.000 0.478 131 A N 0.118 122.957 122.820 0.031 0.000 2.525 131 A HA 0.339 4.424 4.320 -0.393 0.000 0.291 131 A C 0.553 178.108 177.584 -0.049 0.000 1.268 131 A CA -0.599 51.391 52.037 -0.078 0.000 0.712 131 A CB 1.108 20.047 19.000 -0.100 0.000 1.320 131 A HN 0.535 nan 8.150 nan 0.000 0.456 132 S N -1.105 114.555 115.700 -0.066 0.000 2.423 132 S HA 0.368 4.602 4.470 -0.393 0.000 0.231 132 S C 0.665 175.188 174.600 -0.128 0.000 1.014 132 S CA 1.384 59.542 58.200 -0.070 0.000 0.965 132 S CB -0.281 62.883 63.200 -0.061 0.000 0.785 132 S HN 1.646 nan 8.310 nan 0.000 0.495 133 A N -0.224 122.449 122.820 -0.244 0.000 2.608 133 A HA 0.615 4.699 4.320 -0.393 0.000 0.292 133 A C -2.543 174.691 177.584 -0.583 0.000 1.066 133 A CA -1.101 50.736 52.037 -0.333 0.000 0.676 133 A CB 0.188 19.076 19.000 -0.187 0.000 1.277 133 A HN -0.064 nan 8.150 nan 0.000 0.413 134 P HA -0.247 nan 4.420 nan 0.000 0.216 134 P C 1.519 178.656 177.300 -0.272 0.000 1.154 134 P CA 2.080 64.798 63.100 -0.637 0.000 0.865 134 P CB -0.064 31.469 31.700 -0.279 0.000 0.789 135 R N -0.164 120.250 120.500 -0.142 0.000 2.120 135 R HA 0.000 4.105 4.340 -0.393 0.000 0.234 135 R C 1.966 178.324 176.300 0.096 0.000 1.123 135 R CA 1.695 57.799 56.100 0.007 0.000 0.975 135 R CB -1.475 28.854 30.300 0.049 0.000 0.866 135 R HN 0.055 nan 8.270 nan 0.000 0.446 136 A N 1.072 123.864 122.820 -0.047 0.000 2.206 136 A HA 0.264 4.348 4.320 -0.393 0.000 0.211 136 A C 1.912 179.603 177.584 0.178 0.000 1.158 136 A CA 0.825 52.867 52.037 0.009 0.000 0.761 136 A CB -0.069 18.814 19.000 -0.195 0.000 0.801 136 A HN 0.487 nan 8.150 nan 0.000 0.473 137 A N -0.798 121.996 122.820 -0.043 0.000 2.507 137 A HA 0.446 4.530 4.320 -0.393 0.000 0.270 137 A C 1.458 178.944 177.584 -0.164 0.000 1.318 137 A CA 0.060 52.046 52.037 -0.085 0.000 0.924 137 A CB -0.475 18.487 19.000 -0.064 0.000 1.061 137 A HN 0.440 nan 8.150 nan 0.000 0.516 138 L N 0.831 121.882 121.223 -0.286 0.000 2.012 138 L HA -0.054 4.050 4.340 -0.393 0.000 0.210 138 L C -0.856 175.767 176.870 -0.412 0.000 1.073 138 L CA 2.604 57.236 54.840 -0.346 0.000 0.748 138 L CB -1.012 40.819 42.059 -0.380 0.000 0.891 138 L HN 0.182 nan 8.230 nan 0.000 0.431 139 P HA -0.216 nan 4.420 nan 0.000 0.215 139 P C 1.414 178.631 177.300 -0.137 0.000 1.157 139 P CA 1.792 64.670 63.100 -0.369 0.000 0.868 139 P CB -0.322 31.147 31.700 -0.386 0.000 0.788 140 Q N -0.366 119.377 119.800 -0.096 0.000 2.137 140 Q HA -0.062 4.042 4.340 -0.393 0.000 0.198 140 Q C 2.154 178.149 176.000 -0.008 0.000 0.960 140 Q CA 1.316 57.105 55.803 -0.024 0.000 0.847 140 Q CB -1.369 27.351 28.738 -0.031 0.000 0.915 140 Q HN 0.282 nan 8.270 nan 0.000 0.448 141 L N 0.324 121.535 121.223 -0.019 0.000 2.027 141 L HA -0.160 3.944 4.340 -0.393 0.000 0.206 141 L C 2.534 179.411 176.870 0.013 0.000 1.074 141 L CA 0.852 55.697 54.840 0.008 0.000 0.745 141 L CB -0.512 41.559 42.059 0.019 0.000 0.898 141 L HN 0.178 nan 8.230 nan 0.000 0.433 142 L N -0.244 120.977 121.223 -0.004 0.000 2.044 142 L HA -0.154 3.950 4.340 -0.393 0.000 0.205 142 L C 2.738 179.632 176.870 0.040 0.000 1.075 142 L CA 2.436 57.297 54.840 0.035 0.000 0.747 142 L CB -0.790 41.294 42.059 0.043 0.000 0.903 142 L HN 0.415 nan 8.230 nan 0.000 0.435 143 T N -2.880 111.681 114.554 0.012 0.000 2.867 143 T HA -0.060 4.054 4.350 -0.393 0.000 0.268 143 T C 1.911 176.648 174.700 0.061 0.000 1.057 143 T CA 0.912 63.004 62.100 -0.014 0.000 1.136 143 T CB -0.868 67.999 68.868 -0.001 0.000 0.874 143 T HN 0.365 nan 8.240 nan 0.000 0.466 144 A N 2.102 124.985 122.820 0.105 0.000 1.883 144 A HA 0.256 4.340 4.320 -0.393 0.000 0.217 144 A C 2.845 180.496 177.584 0.112 0.000 1.186 144 A CA 2.039 54.158 52.037 0.137 0.000 0.624 144 A CB -1.460 17.581 19.000 0.067 0.000 0.822 144 A HN 0.762 nan 8.150 nan 0.000 0.444 145 A N -0.548 122.313 122.820 0.069 0.000 1.930 145 A HA 0.028 4.112 4.320 -0.393 0.000 0.217 145 A C 2.166 179.805 177.584 0.092 0.000 1.175 145 A CA 1.375 53.454 52.037 0.069 0.000 0.627 145 A CB -0.552 18.491 19.000 0.072 0.000 0.815 145 A HN 0.469 nan 8.150 nan 0.000 0.443 146 L N -1.322 119.938 121.223 0.062 0.000 2.083 146 L HA -0.183 3.921 4.340 -0.393 0.000 0.209 146 L C 2.618 179.473 176.870 -0.026 0.000 1.083 146 L CA 1.171 56.020 54.840 0.015 0.000 0.752 146 L CB -0.676 41.340 42.059 -0.072 0.000 0.899 146 L HN 0.458 nan 8.230 nan 0.000 0.433 147 H N -0.844 118.265 119.070 0.065 0.000 2.387 147 H HA -0.100 4.221 4.556 -0.392 0.000 0.299 147 H C 2.382 177.791 175.328 0.135 0.000 1.090 147 H CA 1.491 57.585 56.048 0.076 0.000 1.332 147 H CB -0.061 29.749 29.762 0.080 0.000 1.386 147 H HN 0.147 nan 8.280 nan 0.000 0.516 148 V N 0.401 120.467 119.914 0.254 0.000 2.295 148 V HA -0.197 3.687 4.120 -0.393 0.000 0.246 148 V C 2.779 179.008 176.094 0.226 0.000 1.049 148 V CA 1.254 63.695 62.300 0.234 0.000 1.024 148 V CB -0.650 31.174 31.823 0.001 0.000 0.648 148 V HN 0.171 nan 8.190 nan 0.000 0.447 149 V N 0.377 120.393 119.914 0.171 0.000 2.287 149 V HA -0.281 3.603 4.120 -0.393 0.000 0.248 149 V C 2.721 178.888 176.094 0.123 0.000 1.053 149 V CA 2.116 64.519 62.300 0.173 0.000 1.027 149 V CB -1.176 30.672 31.823 0.041 0.000 0.646 149 V HN 0.565 nan 8.190 nan 0.000 0.447 150 A N -0.247 122.602 122.820 0.049 0.000 1.902 150 A HA -0.281 3.803 4.320 -0.393 0.000 0.217 150 A C 2.354 179.974 177.584 0.059 0.000 1.181 150 A CA 2.274 54.317 52.037 0.009 0.000 0.623 150 A CB -0.489 18.519 19.000 0.013 0.000 0.818 150 A HN 0.544 nan 8.150 nan 0.000 0.443 151 K N -0.505 119.966 120.400 0.119 0.000 2.097 151 K HA -0.056 4.029 4.320 -0.393 0.000 0.205 151 K C 1.711 178.349 176.600 0.063 0.000 1.050 151 K CA 1.559 57.899 56.287 0.088 0.000 0.938 151 K CB -0.143 32.431 32.500 0.124 0.000 0.718 151 K HN 0.249 nan 8.250 nan 0.000 0.442 152 V N -0.003 119.973 119.914 0.104 0.000 2.446 152 V HA -0.135 3.749 4.120 -0.393 0.000 0.244 152 V C 1.451 177.423 176.094 -0.204 0.000 1.039 152 V CA 1.312 63.591 62.300 -0.034 0.000 1.045 152 V CB -0.359 31.449 31.823 -0.025 0.000 0.681 152 V HN 0.278 nan 8.190 nan 0.000 0.459 153 Y N 0.198 120.483 120.300 -0.026 0.000 2.481 153 Y HA 0.435 4.750 4.550 -0.392 0.000 0.258 153 Y C 1.972 177.814 175.900 -0.096 0.000 1.103 153 Y CA 0.519 58.577 58.100 -0.069 0.000 1.287 153 Y CB 0.238 38.623 38.460 -0.124 0.000 1.108 153 Y HN 0.314 nan 8.280 nan 0.000 0.529 154 G N 1.298 110.113 108.800 0.026 0.000 2.160 154 G HA2 -0.312 3.412 3.960 -0.393 0.000 0.251 154 G HA3 -0.312 3.412 3.960 -0.393 0.000 0.251 154 G C 0.081 174.934 174.900 -0.079 0.000 1.008 154 G CA 0.133 45.217 45.100 -0.026 0.000 0.724 154 G HN 0.310 nan 8.290 nan 0.000 0.514 155 I N 0.624 121.105 120.570 -0.149 0.000 2.519 155 I HA 0.188 4.122 4.170 -0.393 0.000 0.287 155 I C 0.484 176.447 176.117 -0.256 0.000 1.047 155 I CA -0.502 60.613 61.300 -0.308 0.000 1.381 155 I CB 0.912 38.499 38.000 -0.689 0.000 1.417 155 I HN 0.080 nan 8.210 nan 0.000 0.540 156 D N 5.731 125.993 120.400 -0.229 0.000 2.359 156 D HA 0.062 4.466 4.640 -0.393 0.000 0.250 156 D C 0.811 176.972 176.300 -0.233 0.000 1.264 156 D CA -0.231 53.654 54.000 -0.191 0.000 0.911 156 D CB 0.959 41.665 40.800 -0.157 0.000 1.056 156 D HN 0.319 nan 8.370 nan 0.000 0.499 157 V N 0.859 120.641 119.914 -0.220 0.000 3.649 157 V HA 0.155 4.039 4.120 -0.393 0.000 0.275 157 V C 0.641 176.582 176.094 -0.255 0.000 1.281 157 V CA -0.224 61.954 62.300 -0.204 0.000 1.143 157 V CB -1.190 30.530 31.823 -0.171 0.000 0.892 157 V HN 0.667 nan 8.190 nan 0.000 0.441 158 K N 0.944 121.195 120.400 -0.248 0.000 3.244 158 K HA -0.129 3.955 4.320 -0.393 0.000 0.270 158 K C -0.117 176.342 176.600 -0.234 0.000 1.016 158 K CA 0.293 56.422 56.287 -0.263 0.000 0.754 158 K CB -1.457 30.827 32.500 -0.360 0.000 1.326 158 K HN 0.450 nan 8.250 nan 0.000 0.465 159 I N 2.255 122.708 120.570 -0.195 0.000 2.741 159 I HA -0.000 3.934 4.170 -0.393 0.000 0.288 159 I C -0.972 175.076 176.117 -0.116 0.000 1.192 159 I CA -1.335 59.865 61.300 -0.166 0.000 1.426 159 I CB -0.530 37.382 38.000 -0.148 0.000 1.367 159 I HN 0.140 nan 8.210 nan 0.000 0.563 160 P HA 0.138 nan 4.420 nan 0.000 0.275 160 P C 0.418 177.697 177.300 -0.035 0.000 1.227 160 P CA -0.255 62.802 63.100 -0.073 0.000 0.781 160 P CB 1.151 32.829 31.700 -0.037 0.000 0.906 161 E N 1.884 122.062 120.200 -0.038 0.000 2.107 161 E HA 0.046 4.160 4.350 -0.393 0.000 0.191 161 E C 0.834 177.436 176.600 0.004 0.000 0.982 161 E CA 0.933 57.324 56.400 -0.014 0.000 0.809 161 E CB -0.072 29.615 29.700 -0.021 0.000 0.756 161 E HN 0.691 nan 8.360 nan 0.000 0.459 162 G N -0.775 108.028 108.800 0.005 0.000 2.782 162 G HA2 0.525 4.249 3.960 -0.393 0.000 0.304 162 G HA3 0.525 4.249 3.960 -0.393 0.000 0.304 162 G C -1.550 173.374 174.900 0.039 0.000 1.315 162 G CA -0.867 44.249 45.100 0.025 0.000 0.791 162 G HN 0.068 nan 8.290 nan 0.000 0.519 163 L N 0.216 121.475 121.223 0.060 0.000 2.323 163 L HA 0.503 4.607 4.340 -0.393 0.000 0.265 163 L C -0.253 176.664 176.870 0.077 0.000 1.012 163 L CA -1.171 53.722 54.840 0.088 0.000 0.820 163 L CB 2.028 44.164 42.059 0.129 0.000 1.334 163 L HN 0.383 nan 8.230 nan 0.000 0.427 164 E N 2.172 122.429 120.200 0.094 0.000 2.398 164 E HA 0.173 4.288 4.350 -0.393 0.000 0.263 164 E C -2.242 174.395 176.600 0.063 0.000 1.046 164 E CA -1.474 54.975 56.400 0.082 0.000 0.908 164 E CB 0.095 29.858 29.700 0.105 0.000 0.963 164 E HN 0.262 nan 8.360 nan 0.000 0.431 165 P HA 0.156 nan 4.420 nan 0.000 0.272 165 P C -2.480 174.828 177.300 0.013 0.000 1.230 165 P CA -1.275 61.840 63.100 0.025 0.000 0.788 165 P CB -0.639 31.074 31.700 0.022 0.000 0.949 166 P HA -0.008 nan 4.420 nan 0.000 0.261 166 P C 0.078 177.366 177.300 -0.019 0.000 1.173 166 P CA 0.517 63.589 63.100 -0.047 0.000 0.760 166 P CB -0.015 31.638 31.700 -0.079 0.000 0.783 167 N N 3.033 121.721 118.700 -0.020 0.000 2.558 167 N HA 0.015 4.520 4.740 -0.393 0.000 0.233 167 N C 0.785 176.297 175.510 0.003 0.000 1.038 167 N CA -0.003 53.055 53.050 0.013 0.000 0.934 167 N CB 0.185 38.698 38.487 0.042 0.000 1.175 167 N HN 0.314 nan 8.380 nan 0.000 0.512 168 E N 2.056 122.277 120.200 0.034 0.000 2.110 168 E HA -0.174 3.940 4.350 -0.393 0.000 0.193 168 E C 1.392 178.094 176.600 0.171 0.000 0.988 168 E CA 1.293 57.746 56.400 0.090 0.000 0.804 168 E CB 0.101 29.880 29.700 0.132 0.000 0.745 168 E HN 0.717 nan 8.360 nan 0.000 0.458 169 A N 1.436 124.333 122.820 0.127 0.000 1.902 169 A HA -0.170 3.914 4.320 -0.393 0.000 0.217 169 A C 2.190 179.849 177.584 0.126 0.000 1.181 169 A CA 1.086 53.204 52.037 0.135 0.000 0.623 169 A CB -0.529 18.532 19.000 0.101 0.000 0.818 169 A HN 0.224 nan 8.150 nan 0.000 0.443 170 L N -0.089 121.188 121.223 0.090 0.000 2.046 170 L HA -0.083 4.021 4.340 -0.393 0.000 0.208 170 L C 2.201 179.056 176.870 -0.026 0.000 1.077 170 L CA 1.724 56.604 54.840 0.067 0.000 0.747 170 L CB -0.467 41.628 42.059 0.059 0.000 0.896 170 L HN 0.419 nan 8.230 nan 0.000 0.432 171 I N -0.918 119.595 120.570 -0.096 0.000 2.226 171 I HA -0.346 3.588 4.170 -0.393 0.000 0.245 171 I C 2.250 178.227 176.117 -0.233 0.000 1.100 171 I CA 1.602 62.763 61.300 -0.231 0.000 1.374 171 I CB -0.372 37.422 38.000 -0.343 0.000 1.057 171 I HN 0.384 nan 8.210 nan 0.000 0.413 172 H N -0.157 118.911 119.070 -0.002 0.000 2.428 172 H HA -0.104 4.216 4.556 -0.393 0.000 0.296 172 H C 2.207 177.561 175.328 0.043 0.000 1.062 172 H CA 1.105 57.163 56.048 0.017 0.000 1.350 172 H CB 0.069 29.839 29.762 0.014 0.000 1.403 172 H HN 0.154 nan 8.280 nan 0.000 0.533 173 K N 0.729 121.217 120.400 0.147 0.000 2.057 173 K HA -0.112 3.972 4.320 -0.393 0.000 0.207 173 K C 1.776 178.454 176.600 0.130 0.000 1.049 173 K CA 0.999 57.376 56.287 0.150 0.000 0.931 173 K CB -0.035 32.592 32.500 0.211 0.000 0.714 173 K HN 0.229 nan 8.250 nan 0.000 0.440 174 L N 0.259 121.528 121.223 0.078 0.000 2.093 174 L HA -0.161 3.943 4.340 -0.393 0.000 0.208 174 L C 2.289 179.279 176.870 0.200 0.000 1.085 174 L CA 0.629 55.550 54.840 0.135 0.000 0.755 174 L CB -0.308 41.775 42.059 0.040 0.000 0.904 174 L HN 0.025 nan 8.230 nan 0.000 0.435 175 V N -0.046 119.941 119.914 0.123 0.000 2.287 175 V HA -0.287 3.597 4.120 -0.393 0.000 0.248 175 V C 2.404 178.568 176.094 0.117 0.000 1.053 175 V CA 1.856 64.236 62.300 0.133 0.000 1.027 175 V CB -0.450 31.416 31.823 0.071 0.000 0.646 175 V HN 0.466 nan 8.190 nan 0.000 0.447 176 E N -0.239 120.020 120.200 0.098 0.000 2.047 176 E HA -0.221 3.893 4.350 -0.393 0.000 0.191 176 E C 2.275 178.890 176.600 0.024 0.000 0.987 176 E CA 1.403 57.842 56.400 0.064 0.000 0.799 176 E CB -0.154 29.585 29.700 0.066 0.000 0.752 176 E HN 0.677 nan 8.360 nan 0.000 0.449 177 E N -0.013 120.197 120.200 0.017 0.000 2.106 177 E HA -0.140 3.974 4.350 -0.393 0.000 0.192 177 E C 1.705 178.140 176.600 -0.275 0.000 0.984 177 E CA 0.716 57.055 56.400 -0.102 0.000 0.806 177 E CB -0.090 29.561 29.700 -0.082 0.000 0.750 177 E HN 0.208 nan 8.360 nan 0.000 0.458 178 F N 1.497 121.300 119.950 -0.246 0.000 2.661 178 F HA -0.033 4.258 4.527 -0.393 0.000 0.298 178 F C 2.335 177.995 175.800 -0.235 0.000 1.137 178 F CA 0.586 58.333 58.000 -0.422 0.000 1.454 178 F CB 0.118 38.465 39.000 -1.088 0.000 1.103 178 F HN -0.063 nan 8.300 nan 0.000 0.577 179 Q N 0.411 120.200 119.800 -0.018 0.000 2.234 179 Q HA -0.189 3.915 4.340 -0.393 0.000 0.206 179 Q C 1.489 177.464 176.000 -0.040 0.000 0.980 179 Q CA 1.142 56.943 55.803 -0.004 0.000 0.869 179 Q CB -0.232 28.512 28.738 0.010 0.000 0.912 179 Q HN 0.461 nan 8.270 nan 0.000 0.436 180 K N 0.390 120.731 120.400 -0.098 0.000 2.444 180 K HA 0.074 4.158 4.320 -0.393 0.000 0.193 180 K C -0.228 176.301 176.600 -0.119 0.000 1.024 180 K CA -0.207 56.020 56.287 -0.101 0.000 1.077 180 K CB 0.338 32.767 32.500 -0.118 0.000 0.833 180 K HN -0.064 nan 8.250 nan 0.000 0.517 181 R N 0.392 120.812 120.500 -0.134 0.000 3.188 181 R HA -0.126 3.978 4.340 -0.393 0.000 0.247 181 R C -2.650 173.552 176.300 -0.164 0.000 0.918 181 R CA 0.271 56.307 56.100 -0.108 0.000 0.629 181 R CB -2.141 28.140 30.300 -0.031 0.000 1.087 181 R HN 0.327 nan 8.270 nan 0.000 0.462 182 P HA 0.066 nan 4.420 nan 0.000 0.272 182 P C -0.402 176.779 177.300 -0.198 0.000 1.240 182 P CA -0.073 62.849 63.100 -0.297 0.000 0.791 182 P CB 0.699 32.090 31.700 -0.515 0.000 0.978 183 T N 2.162 116.651 114.554 -0.109 0.000 2.749 183 T HA 0.362 4.476 4.350 -0.393 0.000 0.295 183 T C 0.535 175.148 174.700 -0.145 0.000 0.936 183 T CA -0.098 61.943 62.100 -0.099 0.000 1.060 183 T CB -0.322 68.546 68.868 0.001 0.000 0.904 183 T HN 0.186 nan 8.240 nan 0.000 0.500 184 I N 4.611 125.085 120.570 -0.159 0.000 2.342 184 I HA 0.304 4.238 4.170 -0.393 0.000 0.291 184 I C -0.045 175.933 176.117 -0.231 0.000 1.010 184 I CA -0.521 60.705 61.300 -0.123 0.000 1.308 184 I CB 0.693 38.668 38.000 -0.041 0.000 1.400 184 I HN 0.322 nan 8.210 nan 0.000 0.488 185 I N 5.723 126.173 120.570 -0.200 0.000 2.404 185 I HA 0.723 4.657 4.170 -0.393 0.000 0.293 185 I C 0.135 176.145 176.117 -0.177 0.000 0.992 185 I CA -0.269 60.869 61.300 -0.271 0.000 1.149 185 I CB 1.513 39.365 38.000 -0.247 0.000 1.315 185 I HN 0.685 nan 8.210 nan 0.000 0.446 186 A N 4.423 127.118 122.820 -0.208 0.000 2.612 186 A HA 0.857 4.941 4.320 -0.393 0.000 0.293 186 A C -0.752 176.698 177.584 -0.224 0.000 1.075 186 A CA -0.500 51.435 52.037 -0.171 0.000 0.680 186 A CB 1.406 20.329 19.000 -0.128 0.000 1.279 186 A HN 0.763 nan 8.150 nan 0.000 0.411 187 A N -0.052 122.617 122.820 -0.252 0.000 2.296 187 A HA 0.547 4.631 4.320 -0.393 0.000 0.264 187 A C 0.963 178.317 177.584 -0.383 0.000 1.097 187 A CA 0.604 52.386 52.037 -0.424 0.000 0.811 187 A CB 0.077 18.726 19.000 -0.585 0.000 1.072 187 A HN 1.108 nan 8.150 nan 0.000 0.495 188 E N 0.377 120.274 120.200 -0.506 0.000 2.160 188 E HA -0.168 3.947 4.350 -0.393 0.000 0.195 188 E C 1.946 178.470 176.600 -0.126 0.000 0.991 188 E CA 2.147 58.407 56.400 -0.235 0.000 0.810 188 E CB -0.273 29.341 29.700 -0.144 0.000 0.742 188 E HN 0.717 nan 8.360 nan 0.000 0.466 189 S N -0.921 114.727 115.700 -0.087 0.000 2.547 189 S HA -0.055 4.179 4.470 -0.393 0.000 0.235 189 S C 1.417 175.957 174.600 -0.100 0.000 0.980 189 S CA 0.842 59.029 58.200 -0.021 0.000 0.941 189 S CB -0.066 63.200 63.200 0.108 0.000 0.763 189 S HN 0.274 nan 8.310 nan 0.000 0.532 190 M N 0.297 119.827 119.600 -0.116 0.000 2.603 190 M HA 0.350 4.594 4.480 -0.393 0.000 0.380 190 M C 1.551 177.807 176.300 -0.074 0.000 1.158 190 M CA -0.289 54.946 55.300 -0.109 0.000 0.921 190 M CB 0.599 33.135 32.600 -0.107 0.000 1.417 190 M HN 0.238 nan 8.290 nan 0.000 0.523 191 R N 1.133 121.598 120.500 -0.059 0.000 2.096 191 R HA -0.145 3.959 4.340 -0.393 0.000 0.240 191 R C 1.906 178.268 176.300 0.103 0.000 1.139 191 R CA 2.329 58.449 56.100 0.032 0.000 0.952 191 R CB -0.354 29.956 30.300 0.018 0.000 0.854 191 R HN 0.483 nan 8.270 nan 0.000 0.436 192 G N 0.064 108.867 108.800 0.005 0.000 2.418 192 G HA2 -0.204 3.521 3.960 -0.393 0.000 0.217 192 G HA3 -0.204 3.521 3.960 -0.393 0.000 0.217 192 G C 1.450 176.377 174.900 0.045 0.000 1.158 192 G CA 0.893 45.997 45.100 0.007 0.000 0.771 192 G HN 0.244 nan 8.290 nan 0.000 0.545 193 V N 1.629 121.549 119.914 0.010 0.000 2.287 193 V HA -0.160 3.724 4.120 -0.393 0.000 0.248 193 V C 3.328 179.484 176.094 0.103 0.000 1.053 193 V CA 2.101 64.442 62.300 0.069 0.000 1.027 193 V CB -0.976 30.872 31.823 0.041 0.000 0.646 193 V HN 0.482 nan 8.190 nan 0.000 0.447 194 A N -1.147 121.706 122.820 0.055 0.000 1.877 194 A HA -0.228 3.856 4.320 -0.393 0.000 0.216 194 A C 2.095 179.656 177.584 -0.038 0.000 1.186 194 A CA 1.906 53.943 52.037 -0.001 0.000 0.620 194 A CB -0.824 18.119 19.000 -0.095 0.000 0.822 194 A HN 0.557 nan 8.150 nan 0.000 0.443 195 Y N -0.533 119.768 120.300 0.003 0.000 2.224 195 Y HA -0.192 4.121 4.550 -0.395 0.000 0.289 195 Y C 2.617 178.530 175.900 0.020 0.000 1.146 195 Y CA 1.880 59.983 58.100 0.005 0.000 1.182 195 Y CB -0.157 38.294 38.460 -0.016 0.000 0.983 195 Y HN 0.319 nan 8.280 nan 0.000 0.524 196 R N 0.408 121.000 120.500 0.154 0.000 2.081 196 R HA -0.124 3.980 4.340 -0.393 0.000 0.235 196 R C 1.954 178.286 176.300 0.053 0.000 1.131 196 R CA 1.660 57.819 56.100 0.100 0.000 0.960 196 R CB -1.093 29.266 30.300 0.098 0.000 0.856 196 R HN 0.197 nan 8.270 nan 0.000 0.436 197 V N 1.380 121.330 119.914 0.060 0.000 2.295 197 V HA -0.252 3.632 4.120 -0.393 0.000 0.246 197 V C 2.469 178.605 176.094 0.070 0.000 1.049 197 V CA 2.257 64.574 62.300 0.029 0.000 1.024 197 V CB -0.624 31.260 31.823 0.100 0.000 0.648 197 V HN 0.443 nan 8.190 nan 0.000 0.447 198 K N 0.270 120.717 120.400 0.078 0.000 2.032 198 K HA -0.249 3.835 4.320 -0.393 0.000 0.209 198 K C 1.996 178.655 176.600 0.098 0.000 1.048 198 K CA 2.055 58.401 56.287 0.099 0.000 0.927 198 K CB -0.226 32.279 32.500 0.007 0.000 0.712 198 K HN 0.439 nan 8.250 nan 0.000 0.441 199 N N 1.004 119.747 118.700 0.073 0.000 2.244 199 N HA -0.123 4.381 4.740 -0.393 0.000 0.183 199 N C 1.552 177.060 175.510 -0.003 0.000 1.016 199 N CA 0.943 54.026 53.050 0.055 0.000 0.866 199 N CB -0.114 38.416 38.487 0.071 0.000 0.980 199 N HN 0.295 nan 8.380 nan 0.000 0.430 200 E N 0.098 120.255 120.200 -0.071 0.000 2.072 200 E HA -0.062 4.053 4.350 -0.393 0.000 0.191 200 E C 1.762 178.161 176.600 -0.334 0.000 0.985 200 E CA 0.629 56.895 56.400 -0.223 0.000 0.801 200 E CB -0.320 29.153 29.700 -0.378 0.000 0.750 200 E HN 0.402 nan 8.360 nan 0.000 0.452 201 F N 1.692 121.525 119.950 -0.195 0.000 2.259 201 F HA -0.096 4.196 4.527 -0.392 0.000 0.298 201 F C 2.185 177.945 175.800 -0.066 0.000 1.088 201 F CA 0.613 58.510 58.000 -0.172 0.000 1.358 201 F CB -0.160 38.693 39.000 -0.246 0.000 1.040 201 F HN -0.015 nan 8.300 nan 0.000 0.505 202 N N 0.491 119.254 118.700 0.104 0.000 2.058 202 N HA -0.165 4.339 4.740 -0.393 0.000 0.191 202 N C 1.739 177.265 175.510 0.028 0.000 1.037 202 N CA 1.613 54.705 53.050 0.070 0.000 0.848 202 N CB -0.500 38.023 38.487 0.060 0.000 1.021 202 N HN 0.393 nan 8.380 nan 0.000 0.422 203 E N 0.071 120.268 120.200 -0.004 0.000 2.076 203 E HA 0.023 4.137 4.350 -0.393 0.000 0.190 203 E C 1.267 177.850 176.600 -0.030 0.000 0.979 203 E CA 0.534 56.926 56.400 -0.014 0.000 0.807 203 E CB 0.064 29.754 29.700 -0.018 0.000 0.761 203 E HN 0.328 nan 8.360 nan 0.000 0.454 204 N N 0.605 119.263 118.700 -0.069 0.000 2.278 204 N HA -0.011 4.493 4.740 -0.393 0.000 0.181 204 N C 1.487 176.961 175.510 -0.061 0.000 1.023 204 N CA 1.176 54.176 53.050 -0.083 0.000 0.862 204 N CB -0.042 38.349 38.487 -0.159 0.000 1.003 204 N HN 0.045 nan 8.380 nan 0.000 0.431 205 A N 0.326 123.116 122.820 -0.050 0.000 2.195 205 A HA 0.174 4.258 4.320 -0.393 0.000 0.210 205 A C 0.301 177.919 177.584 0.056 0.000 1.165 205 A CA 0.168 52.221 52.037 0.026 0.000 0.806 205 A CB 0.072 19.151 19.000 0.132 0.000 0.847 205 A HN 0.131 nan 8.150 nan 0.000 0.482 206 K N -0.938 119.490 120.400 0.046 0.000 3.117 206 K HA -0.174 3.910 4.320 -0.393 0.000 0.269 206 K C -0.111 176.527 176.600 0.064 0.000 1.098 206 K CA 1.246 57.560 56.287 0.046 0.000 0.785 206 K CB -2.401 30.117 32.500 0.030 0.000 1.242 206 K HN 0.893 nan 8.250 nan 0.000 0.491 207 I N -4.017 116.610 120.570 0.095 0.000 3.170 207 I HA 0.553 4.488 4.170 -0.393 0.000 0.312 207 I C -0.142 176.034 176.117 0.099 0.000 1.085 207 I CA -0.896 60.462 61.300 0.097 0.000 0.999 207 I CB 2.335 40.408 38.000 0.121 0.000 1.233 207 I HN 0.077 nan 8.210 nan 0.000 0.467 208 E N 3.058 123.306 120.200 0.079 0.000 2.795 208 E HA 0.469 4.583 4.350 -0.393 0.000 0.226 208 E C -2.586 174.049 176.600 0.059 0.000 1.088 208 E CA -1.999 54.442 56.400 0.068 0.000 0.812 208 E CB 0.922 30.651 29.700 0.049 0.000 1.328 208 E HN 0.492 nan 8.360 nan 0.000 0.410 209 P HA 0.211 nan 4.420 nan 0.000 0.289 209 P C -0.685 176.629 177.300 0.024 0.000 1.299 209 P CA -0.402 62.731 63.100 0.054 0.000 0.766 209 P CB 0.945 32.743 31.700 0.163 0.000 1.226 210 S N -2.277 113.410 115.700 -0.021 0.000 2.685 210 S HA 0.715 4.950 4.470 -0.393 0.000 0.282 210 S C -1.054 173.448 174.600 -0.164 0.000 1.159 210 S CA -0.727 57.432 58.200 -0.068 0.000 0.833 210 S CB 0.985 64.157 63.200 -0.047 0.000 1.151 210 S HN 0.170 nan 8.310 nan 0.000 0.485 211 V N 1.167 120.922 119.914 -0.266 0.000 2.709 211 V HA 0.632 4.516 4.120 -0.393 0.000 0.308 211 V C -1.053 174.809 176.094 -0.387 0.000 1.062 211 V CA -0.492 61.558 62.300 -0.417 0.000 0.901 211 V CB 1.807 33.136 31.823 -0.824 0.000 1.003 211 V HN 0.914 nan 8.190 nan 0.000 0.425 212 E N 4.149 124.069 120.200 -0.467 0.000 2.234 212 E HA 0.530 4.644 4.350 -0.393 0.000 0.266 212 E C -1.366 174.989 176.600 -0.408 0.000 0.877 212 E CA -0.648 55.451 56.400 -0.502 0.000 0.758 212 E CB 2.848 31.956 29.700 -0.987 0.000 1.170 212 E HN 0.361 nan 8.360 nan 0.000 0.415 213 I N 3.562 123.981 120.570 -0.253 0.000 2.377 213 I HA 0.346 4.280 4.170 -0.393 0.000 0.293 213 I C 0.376 176.364 176.117 -0.215 0.000 0.987 213 I CA -0.646 60.533 61.300 -0.201 0.000 1.185 213 I CB 0.949 38.896 38.000 -0.087 0.000 1.341 213 I HN 0.346 nan 8.210 nan 0.000 0.455 214 L N 7.531 128.588 121.223 -0.276 0.000 2.379 214 L HA 0.371 4.476 4.340 -0.393 0.000 0.269 214 L C -1.294 175.411 176.870 -0.274 0.000 1.084 214 L CA -1.329 53.320 54.840 -0.319 0.000 0.802 214 L CB 1.052 42.864 42.059 -0.410 0.000 1.175 214 L HN 0.376 nan 8.230 nan 0.000 0.448 215 P HA -0.068 nan 4.420 nan 0.000 0.245 215 P C 0.880 178.200 177.300 0.033 0.000 1.206 215 P CA 0.398 63.431 63.100 -0.112 0.000 0.781 215 P CB 0.403 32.141 31.700 0.064 0.000 0.994 216 E N 2.077 122.308 120.200 0.052 0.000 2.097 216 E HA -0.185 3.929 4.350 -0.393 0.000 0.196 216 E C 1.954 178.672 176.600 0.196 0.000 1.000 216 E CA 1.797 58.292 56.400 0.159 0.000 0.804 216 E CB -1.218 28.520 29.700 0.063 0.000 0.740 216 E HN 0.142 nan 8.360 nan 0.000 0.454 217 A N -0.449 122.413 122.820 0.070 0.000 2.172 217 A HA -0.145 3.939 4.320 -0.393 0.000 0.216 217 A C 1.576 179.381 177.584 0.369 0.000 1.154 217 A CA 1.319 53.467 52.037 0.185 0.000 0.701 217 A CB -0.929 18.063 19.000 -0.013 0.000 0.789 217 A HN 0.524 nan 8.150 nan 0.000 0.465 218 H N -1.906 117.224 119.070 0.100 0.000 2.563 218 H HA 0.012 4.253 4.556 -0.526 0.000 0.272 218 H C 0.687 175.819 175.328 -0.327 0.000 1.005 218 H CA 0.470 56.457 56.048 -0.103 0.000 1.171 218 H CB 0.164 29.788 29.762 -0.229 0.000 1.351 218 H HN 0.626 nan 8.280 nan 0.000 0.602 219 H N -0.563 118.629 119.070 0.205 0.000 2.672 219 H HA 0.091 4.756 4.556 0.182 0.000 0.277 219 H C 0.334 175.723 175.328 0.102 0.000 1.074 219 H CA 0.341 56.461 56.048 0.121 0.000 1.173 219 H CB 0.695 30.514 29.762 0.095 0.000 1.558 219 H HN 0.623 nan 8.280 nan 0.000 0.539 220 N N -1.495 117.324 118.700 0.198 0.000 2.626 220 N HA -0.151 4.353 4.740 -0.393 0.000 0.339 220 N C 1.271 176.868 175.510 0.145 0.000 0.610 220 N CA -0.179 52.963 53.050 0.154 0.000 1.434 220 N CB -0.319 38.266 38.487 0.163 0.000 1.551 220 N HN 0.084 nan 8.380 nan 0.000 1.653 221 W N 1.943 123.265 121.300 0.037 0.000 2.305 221 W HA -0.028 4.360 4.660 -0.453 0.000 0.308 221 W C 1.734 178.262 176.519 0.015 0.000 1.226 221 W CA 1.851 59.210 57.345 0.022 0.000 1.253 221 W CB -0.444 29.027 29.460 0.019 0.000 1.146 221 W HN 0.260 nan 8.180 nan 0.000 0.507 222 I N 1.419 121.856 120.570 -0.221 0.000 2.335 222 I HA -0.299 3.636 4.170 -0.393 0.000 0.251 222 I C 2.272 178.106 176.117 -0.473 0.000 1.129 222 I CA 1.961 62.913 61.300 -0.580 0.000 1.402 222 I CB -0.518 37.382 38.000 -0.166 0.000 1.069 222 I HN -0.023 nan 8.210 nan 0.000 0.424 223 E N 0.081 120.121 120.200 -0.267 0.000 2.204 223 E HA -0.062 4.052 4.350 -0.393 0.000 0.194 223 E C 1.989 178.461 176.600 -0.215 0.000 0.989 223 E CA 1.209 57.492 56.400 -0.195 0.000 0.824 223 E CB -0.379 29.260 29.700 -0.101 0.000 0.756 223 E HN 0.604 nan 8.360 nan 0.000 0.477 224 G N 0.501 109.142 108.800 -0.266 0.000 3.159 224 G HA2 -0.036 3.688 3.960 -0.393 0.000 0.232 224 G HA3 -0.036 3.688 3.960 -0.393 0.000 0.232 224 G C 0.469 175.196 174.900 -0.289 0.000 1.116 224 G CA -0.123 44.851 45.100 -0.211 0.000 0.767 224 G HN 0.096 nan 8.290 nan 0.000 0.547 225 S N 0.374 115.749 115.700 -0.541 0.000 2.546 225 S HA 0.132 4.366 4.470 -0.393 0.000 0.290 225 S C 0.995 175.457 174.600 -0.229 0.000 1.262 225 S CA 0.383 58.261 58.200 -0.538 0.000 1.083 225 S CB 0.580 63.234 63.200 -0.910 0.000 0.859 225 S HN 0.536 nan 8.310 nan 0.000 0.495 226 E N 3.315 123.459 120.200 -0.094 0.000 2.535 226 E HA 0.152 4.266 4.350 -0.393 0.000 0.216 226 E C 0.212 176.802 176.600 -0.017 0.000 0.845 226 E CA -0.307 56.060 56.400 -0.055 0.000 1.306 226 E CB 0.352 30.027 29.700 -0.040 0.000 1.291 226 E HN 0.517 nan 8.360 nan 0.000 0.635 227 R N 1.617 122.132 120.500 0.025 0.000 2.577 227 R HA 0.532 4.636 4.340 -0.393 0.000 0.269 227 R C 0.062 176.374 176.300 0.020 0.000 1.084 227 R CA -0.186 55.927 56.100 0.021 0.000 1.163 227 R CB 0.556 30.878 30.300 0.037 0.000 1.100 227 R HN 0.028 nan 8.270 nan 0.000 0.547 228 A N 1.178 123.985 122.820 -0.022 0.000 2.520 228 A HA 0.218 4.302 4.320 -0.393 0.000 0.235 228 A C -0.213 177.351 177.584 -0.032 0.000 1.065 228 A CA -0.103 51.909 52.037 -0.041 0.000 0.764 228 A CB 0.320 19.267 19.000 -0.089 0.000 1.002 228 A HN 0.367 nan 8.150 nan 0.000 0.502 229 V N 2.525 122.430 119.914 -0.014 0.000 2.555 229 V HA 0.443 4.327 4.120 -0.393 0.000 0.302 229 V C -0.363 175.709 176.094 -0.037 0.000 1.038 229 V CA -0.482 61.823 62.300 0.009 0.000 0.887 229 V CB 1.785 33.671 31.823 0.104 0.000 0.991 229 V HN 0.632 nan 8.190 nan 0.000 0.434 230 V N 4.122 124.006 119.914 -0.050 0.000 2.350 230 V HA 0.741 4.625 4.120 -0.393 0.000 0.285 230 V C 0.276 176.409 176.094 0.066 0.000 1.014 230 V CA -0.447 61.876 62.300 0.037 0.000 0.831 230 V CB 1.522 33.347 31.823 0.003 0.000 1.000 230 V HN 0.984 nan 8.190 nan 0.000 0.433 231 A N 6.620 129.484 122.820 0.073 0.000 2.317 231 A HA 0.911 4.996 4.320 -0.393 0.000 0.327 231 A C -0.758 176.868 177.584 0.071 0.000 1.178 231 A CA -0.505 51.549 52.037 0.029 0.000 0.817 231 A CB 0.784 19.781 19.000 -0.006 0.000 1.189 231 A HN 0.788 nan 8.150 nan 0.000 0.489 232 L N 1.509 122.747 121.223 0.025 0.000 2.334 232 L HA 0.774 4.878 4.340 -0.393 0.000 0.276 232 L C 0.434 177.266 176.870 -0.063 0.000 1.014 232 L CA -0.404 54.435 54.840 -0.001 0.000 0.815 232 L CB 2.075 44.119 42.059 -0.025 0.000 1.268 232 L HN 0.807 nan 8.230 nan 0.000 0.428 233 T N 0.204 114.707 114.554 -0.086 0.000 2.681 233 T HA 0.643 4.758 4.350 -0.393 0.000 0.296 233 T C -1.552 173.071 174.700 -0.127 0.000 1.157 233 T CA -0.386 61.656 62.100 -0.096 0.000 1.025 233 T CB 2.079 70.902 68.868 -0.076 0.000 1.441 233 T HN 0.618 nan 8.240 nan 0.000 0.504 234 S N 0.110 115.733 115.700 -0.129 0.000 2.543 234 S HA 0.558 4.792 4.470 -0.393 0.000 0.274 234 S C -2.382 172.088 174.600 -0.218 0.000 1.149 234 S CA -1.085 57.010 58.200 -0.175 0.000 0.866 234 S CB 2.007 65.121 63.200 -0.143 0.000 1.111 234 S HN 0.518 nan 8.310 nan 0.000 0.457 235 P HA 0.008 nan 4.420 nan 0.000 0.226 235 P C 0.482 177.567 177.300 -0.359 0.000 1.153 235 P CA 1.142 64.027 63.100 -0.358 0.000 0.777 235 P CB -0.247 31.191 31.700 -0.437 0.000 0.794 236 H N -0.605 118.359 119.070 -0.176 0.000 2.595 236 H HA 0.188 4.508 4.556 -0.393 0.000 0.265 236 H C 1.470 176.568 175.328 -0.382 0.000 0.953 236 H CA -0.491 55.363 56.048 -0.324 0.000 1.197 236 H CB -0.070 29.407 29.762 -0.475 0.000 1.438 236 H HN 0.196 nan 8.280 nan 0.000 0.531 237 I N -0.681 119.786 120.570 -0.172 0.000 2.886 237 I HA 0.343 4.278 4.170 -0.393 0.000 0.299 237 I C -2.445 173.587 176.117 -0.142 0.000 1.044 237 I CA -2.605 58.599 61.300 -0.160 0.000 1.310 237 I CB 0.616 38.577 38.000 -0.065 0.000 1.441 237 I HN -0.272 nan 8.210 nan 0.000 0.578 238 P HA -0.004 nan 4.420 nan 0.000 0.265 238 P C -0.234 176.989 177.300 -0.129 0.000 1.187 238 P CA -0.031 62.944 63.100 -0.208 0.000 0.766 238 P CB 0.541 32.000 31.700 -0.402 0.000 0.820 239 K N 2.355 122.697 120.400 -0.097 0.000 2.113 239 K HA -0.247 3.837 4.320 -0.393 0.000 0.208 239 K C 1.300 177.883 176.600 -0.028 0.000 1.047 239 K CA 1.986 58.241 56.287 -0.053 0.000 0.928 239 K CB -0.660 31.815 32.500 -0.042 0.000 0.716 239 K HN 0.234 nan 8.250 nan 0.000 0.446 240 E N 0.415 120.585 120.200 -0.050 0.000 2.110 240 E HA -0.158 3.956 4.350 -0.393 0.000 0.193 240 E C 1.944 178.609 176.600 0.108 0.000 0.988 240 E CA 1.693 58.096 56.400 0.005 0.000 0.804 240 E CB -0.237 29.445 29.700 -0.029 0.000 0.745 240 E HN 0.591 nan 8.360 nan 0.000 0.458 241 H N -0.124 118.921 119.070 -0.042 0.000 2.363 241 H HA -0.040 4.279 4.556 -0.394 0.000 0.301 241 H C 2.084 177.380 175.328 -0.053 0.000 1.074 241 H CA 0.911 56.926 56.048 -0.056 0.000 1.354 241 H CB 0.161 29.876 29.762 -0.079 0.000 1.397 241 H HN 0.189 nan 8.280 nan 0.000 0.516 242 Q N 0.777 120.620 119.800 0.072 0.000 2.096 242 Q HA -0.177 3.927 4.340 -0.393 0.000 0.204 242 Q C 2.010 178.021 176.000 0.019 0.000 0.982 242 Q CA 1.473 57.283 55.803 0.012 0.000 0.850 242 Q CB 0.009 28.734 28.738 -0.020 0.000 0.901 242 Q HN 0.594 nan 8.270 nan 0.000 0.422 243 E N 0.096 120.316 120.200 0.033 0.000 2.106 243 E HA -0.132 3.982 4.350 -0.393 0.000 0.192 243 E C 2.114 178.757 176.600 0.072 0.000 0.984 243 E CA 0.443 56.866 56.400 0.039 0.000 0.806 243 E CB 0.095 29.817 29.700 0.037 0.000 0.750 243 E HN 0.171 nan 8.360 nan 0.000 0.458 244 R N 0.464 121.020 120.500 0.093 0.000 2.081 244 R HA -0.097 4.007 4.340 -0.393 0.000 0.235 244 R C 2.371 178.749 176.300 0.130 0.000 1.131 244 R CA 0.845 57.033 56.100 0.147 0.000 0.960 244 R CB -0.694 29.628 30.300 0.036 0.000 0.856 244 R HN 0.143 nan 8.270 nan 0.000 0.436 245 V N 1.486 121.423 119.914 0.038 0.000 2.307 245 V HA -0.234 3.650 4.120 -0.393 0.000 0.245 245 V C 2.587 178.707 176.094 0.044 0.000 1.045 245 V CA 1.826 64.138 62.300 0.019 0.000 1.024 245 V CB -0.513 31.294 31.823 -0.027 0.000 0.651 245 V HN 0.321 nan 8.190 nan 0.000 0.449 246 K N 0.600 121.017 120.400 0.028 0.000 2.032 246 K HA -0.212 3.872 4.320 -0.393 0.000 0.209 246 K C 2.147 178.764 176.600 0.029 0.000 1.048 246 K CA 1.772 58.068 56.287 0.015 0.000 0.927 246 K CB -0.400 32.102 32.500 0.003 0.000 0.712 246 K HN 0.412 nan 8.250 nan 0.000 0.441 247 A N 0.437 123.288 122.820 0.052 0.000 2.019 247 A HA -0.129 3.955 4.320 -0.393 0.000 0.219 247 A C 2.095 179.696 177.584 0.029 0.000 1.164 247 A CA 2.084 54.136 52.037 0.026 0.000 0.644 247 A CB -0.836 18.173 19.000 0.016 0.000 0.805 247 A HN 0.480 nan 8.150 nan 0.000 0.449 248 T N -0.450 114.182 114.554 0.131 0.000 2.701 248 T HA -0.103 4.011 4.350 -0.393 0.000 0.263 248 T C 1.847 176.606 174.700 0.099 0.000 1.040 248 T CA 1.603 63.818 62.100 0.191 0.000 1.147 248 T CB -0.415 68.641 68.868 0.313 0.000 0.865 248 T HN 0.161 nan 8.240 nan 0.000 0.426 249 V N 1.668 121.620 119.914 0.064 0.000 2.626 249 V HA -0.127 3.757 4.120 -0.393 0.000 0.252 249 V C 2.398 178.492 176.094 0.000 0.000 1.067 249 V CA 1.459 63.775 62.300 0.026 0.000 1.081 249 V CB -0.667 31.156 31.823 -0.000 0.000 0.686 249 V HN 0.552 nan 8.190 nan 0.000 0.468 250 E N -0.211 119.985 120.200 -0.006 0.000 2.204 250 E HA -0.159 3.955 4.350 -0.393 0.000 0.195 250 E C 2.033 178.611 176.600 -0.035 0.000 0.990 250 E CA 1.276 57.661 56.400 -0.023 0.000 0.821 250 E CB -0.034 29.650 29.700 -0.027 0.000 0.750 250 E HN 0.596 nan 8.360 nan 0.000 0.477 251 I N -0.367 120.179 120.570 -0.040 0.000 2.810 251 I HA -0.090 3.844 4.170 -0.393 0.000 0.262 251 I C 1.875 177.954 176.117 -0.065 0.000 1.131 251 I CA 0.445 61.706 61.300 -0.065 0.000 1.453 251 I CB 0.584 38.525 38.000 -0.099 0.000 1.161 251 I HN -0.000 nan 8.210 nan 0.000 0.444 252 V N -1.995 117.895 119.914 -0.041 0.000 3.477 252 V HA 0.605 4.489 4.120 -0.393 0.000 0.297 252 V C 0.895 176.983 176.094 -0.011 0.000 1.433 252 V CA 0.049 62.321 62.300 -0.046 0.000 1.052 252 V CB -0.699 31.077 31.823 -0.077 0.000 0.895 252 V HN 0.468 nan 8.190 nan 0.000 0.438 253 G N 0.261 109.058 108.800 -0.006 0.000 2.645 253 G HA2 0.337 4.061 3.960 -0.393 0.000 0.246 253 G HA3 0.337 4.061 3.960 -0.393 0.000 0.246 253 G C 0.536 175.438 174.900 0.003 0.000 1.322 253 G CA -0.025 45.069 45.100 -0.010 0.000 0.898 253 G HN 2.570 nan 8.290 nan 0.000 0.573 254 G N -2.754 106.036 108.800 -0.016 0.000 2.515 254 G HA2 0.463 4.187 3.960 -0.393 0.000 0.686 254 G HA3 0.463 4.187 3.960 -0.393 0.000 0.686 254 G C -0.232 174.632 174.900 -0.060 0.000 1.274 254 G CA 0.488 45.575 45.100 -0.022 0.000 0.874 254 G HN 2.018 nan 8.290 nan 0.000 0.631 255 S N -0.752 114.900 115.700 -0.081 0.000 2.586 255 S HA 0.678 4.912 4.470 -0.393 0.000 0.274 255 S C 0.278 174.711 174.600 -0.277 0.000 1.281 255 S CA -0.188 57.891 58.200 -0.202 0.000 1.035 255 S CB 1.443 64.523 63.200 -0.200 0.000 0.962 255 S HN 0.885 nan 8.310 nan 0.000 0.512 256 I N 2.428 122.742 120.570 -0.426 0.000 2.465 256 I HA 0.486 4.421 4.170 -0.393 0.000 0.291 256 I C -1.818 173.968 176.117 -0.553 0.000 1.014 256 I CA -0.834 60.267 61.300 -0.333 0.000 1.093 256 I CB 0.898 38.796 38.000 -0.170 0.000 1.267 256 I HN 0.589 nan 8.210 nan 0.000 0.431 257 Y N 6.072 126.370 120.300 -0.003 0.000 2.350 257 Y HA 0.679 4.993 4.550 -0.394 0.000 0.338 257 Y C 0.275 176.110 175.900 -0.108 0.000 0.961 257 Y CA -0.816 57.281 58.100 -0.006 0.000 1.100 257 Y CB 1.949 40.463 38.460 0.090 0.000 1.179 257 Y HN 0.577 nan 8.280 nan 0.000 0.454 258 A N 2.989 125.820 122.820 0.019 0.000 2.309 258 A HA 0.767 4.851 4.320 -0.393 0.000 0.298 258 A C -0.943 176.545 177.584 -0.159 0.000 1.165 258 A CA -0.546 51.442 52.037 -0.082 0.000 0.821 258 A CB 0.502 19.462 19.000 -0.067 0.000 1.102 258 A HN 0.535 nan 8.150 nan 0.000 0.500 259 V N 2.683 122.456 119.914 -0.235 0.000 2.540 259 V HA 0.263 4.147 4.120 -0.393 0.000 0.302 259 V C -0.100 175.934 176.094 -0.100 0.000 1.035 259 V CA -0.688 61.452 62.300 -0.266 0.000 0.873 259 V CB 1.699 33.237 31.823 -0.476 0.000 0.992 259 V HN 0.990 nan 8.190 nan 0.000 0.428 260 E N 4.628 124.827 120.200 -0.001 0.000 2.257 260 E HA 0.211 4.325 4.350 -0.393 0.000 0.278 260 E C -0.088 176.555 176.600 0.071 0.000 1.049 260 E CA -0.308 56.128 56.400 0.060 0.000 0.876 260 E CB 0.736 30.466 29.700 0.049 0.000 1.035 260 E HN 0.450 nan 8.360 nan 0.000 0.419 261 M N 3.520 123.280 119.600 0.266 0.000 2.854 261 M HA 0.078 4.323 4.480 -0.393 0.000 0.251 261 M C -0.589 176.077 176.300 0.610 0.000 1.301 261 M CA 0.008 55.506 55.300 0.331 0.000 1.059 261 M CB -1.394 31.322 32.600 0.193 0.000 1.419 261 M HN 0.444 nan 8.290 nan 0.000 0.467 262 H N -2.693 116.664 119.070 0.479 0.000 2.559 262 H HA 0.498 4.819 4.556 -0.391 0.000 0.343 262 H C -2.235 173.185 175.328 0.153 0.000 1.209 262 H CA -2.662 53.487 56.048 0.169 0.000 1.287 262 H CB -0.903 28.805 29.762 -0.089 0.000 1.650 262 H HN -0.181 nan 8.280 nan 0.000 0.567 263 P HA -0.207 nan 4.420 nan 0.000 0.216 263 P C 1.435 178.866 177.300 0.220 0.000 1.153 263 P CA 2.161 65.341 63.100 0.133 0.000 0.858 263 P CB 0.250 31.877 31.700 -0.122 0.000 0.789 264 K N -0.397 120.074 120.400 0.118 0.000 2.032 264 K HA -0.116 3.968 4.320 -0.393 0.000 0.209 264 K C 2.222 178.997 176.600 0.293 0.000 1.048 264 K CA 1.963 58.316 56.287 0.110 0.000 0.927 264 K CB -1.085 31.351 32.500 -0.106 0.000 0.712 264 K HN 0.084 nan 8.250 nan 0.000 0.441 265 G N 0.298 109.430 108.800 0.552 0.000 2.408 265 G HA2 -0.171 3.553 3.960 -0.393 0.000 0.217 265 G HA3 -0.171 3.553 3.960 -0.393 0.000 0.217 265 G C 1.472 176.599 174.900 0.378 0.000 1.150 265 G CA 0.774 46.157 45.100 0.471 0.000 0.776 265 G HN 0.211 nan 8.290 nan 0.000 0.542 266 V N 0.793 120.952 119.914 0.408 0.000 2.323 266 V HA -0.051 3.833 4.120 -0.393 0.000 0.244 266 V C 2.886 179.208 176.094 0.379 0.000 1.041 266 V CA 1.230 63.758 62.300 0.379 0.000 1.025 266 V CB -0.361 31.703 31.823 0.401 0.000 0.656 266 V HN 0.321 nan 8.190 nan 0.000 0.451 267 L N -0.303 121.129 121.223 0.348 0.000 2.083 267 L HA -0.147 3.958 4.340 -0.393 0.000 0.209 267 L C 2.592 179.709 176.870 0.411 0.000 1.083 267 L CA 1.509 56.566 54.840 0.362 0.000 0.752 267 L CB -0.517 41.692 42.059 0.249 0.000 0.899 267 L HN 0.317 nan 8.230 nan 0.000 0.433 268 S N -0.386 115.507 115.700 0.322 0.000 2.355 268 S HA -0.169 4.065 4.470 -0.393 0.000 0.222 268 S C 1.774 176.503 174.600 0.216 0.000 1.031 268 S CA 1.161 59.510 58.200 0.248 0.000 0.993 268 S CB -0.353 62.980 63.200 0.221 0.000 0.859 268 S HN 0.373 nan 8.310 nan 0.000 0.453 269 F N 2.260 122.283 119.950 0.123 0.000 2.102 269 F HA -0.037 4.254 4.527 -0.393 0.000 0.298 269 F C 1.781 177.595 175.800 0.023 0.000 1.105 269 F CA 1.283 59.320 58.000 0.062 0.000 1.239 269 F CB -0.197 38.849 39.000 0.078 0.000 0.991 269 F HN 0.070 nan 8.300 nan 0.000 0.474 270 L N 0.092 121.375 121.223 0.100 0.000 2.275 270 L HA -0.140 3.964 4.340 -0.393 0.000 0.215 270 L C 2.652 179.414 176.870 -0.180 0.000 1.119 270 L CA 0.744 55.570 54.840 -0.023 0.000 0.790 270 L CB -0.693 41.527 42.059 0.268 0.000 0.919 270 L HN 0.145 nan 8.230 nan 0.000 0.443 271 R N 0.567 120.984 120.500 -0.138 0.000 2.075 271 R HA -0.162 3.942 4.340 -0.393 0.000 0.232 271 R C 1.610 177.548 176.300 -0.604 0.000 1.126 271 R CA 1.744 57.496 56.100 -0.579 0.000 0.963 271 R CB -0.192 29.939 30.300 -0.283 0.000 0.858 271 R HN 0.327 nan 8.270 nan 0.000 0.435 272 D N 0.127 120.273 120.400 -0.424 0.000 2.117 272 D HA -0.123 4.282 4.640 -0.393 0.000 0.197 272 D C 1.985 177.944 176.300 -0.569 0.000 0.987 272 D CA 1.007 54.747 54.000 -0.434 0.000 0.829 272 D CB -0.160 40.450 40.800 -0.317 0.000 0.961 272 D HN 0.063 nan 8.370 nan 0.000 0.460 273 V N 1.066 120.575 119.914 -0.676 0.000 2.343 273 V HA -0.179 3.705 4.120 -0.393 0.000 0.247 273 V C 2.561 178.176 176.094 -0.798 0.000 1.051 273 V CA 2.046 63.934 62.300 -0.687 0.000 1.036 273 V CB -1.040 30.384 31.823 -0.665 0.000 0.654 273 V HN 0.239 nan 8.190 nan 0.000 0.451 274 G N 0.056 108.303 108.800 -0.921 0.000 2.491 274 G HA2 -0.262 3.462 3.960 -0.393 0.000 0.218 274 G HA3 -0.262 3.462 3.960 -0.393 0.000 0.218 274 G C 1.571 175.694 174.900 -1.295 0.000 1.180 274 G CA 1.293 45.551 45.100 -1.403 0.000 0.774 274 G HN 0.494 nan 8.290 nan 0.000 0.562 275 I N 1.452 121.391 120.570 -1.051 0.000 2.226 275 I HA -0.177 3.757 4.170 -0.393 0.000 0.245 275 I C 3.308 179.126 176.117 -0.498 0.000 1.100 275 I CA 0.965 61.874 61.300 -0.650 0.000 1.374 275 I CB -0.259 37.455 38.000 -0.478 0.000 1.057 275 I HN 0.251 nan 8.210 nan 0.000 0.413 276 A N 0.874 123.393 122.820 -0.502 0.000 1.908 276 A HA -0.248 3.836 4.320 -0.393 0.000 0.218 276 A C 2.516 179.877 177.584 -0.372 0.000 1.181 276 A CA 2.358 54.183 52.037 -0.353 0.000 0.627 276 A CB -0.895 17.963 19.000 -0.236 0.000 0.818 276 A HN 0.542 nan 8.150 nan 0.000 0.445 277 S N -0.534 114.712 115.700 -0.757 0.000 2.402 277 S HA -0.096 4.139 4.470 -0.393 0.000 0.229 277 S C 1.717 176.081 174.600 -0.393 0.000 1.021 277 S CA 1.364 59.040 58.200 -0.874 0.000 0.974 277 S CB -0.796 61.610 63.200 -1.322 0.000 0.800 277 S HN 0.245 nan 8.310 nan 0.000 0.484 278 V N 2.171 121.876 119.914 -0.348 0.000 2.427 278 V HA -0.094 3.790 4.120 -0.393 0.000 0.248 278 V C 2.666 178.684 176.094 -0.127 0.000 1.051 278 V CA 1.855 64.043 62.300 -0.185 0.000 1.048 278 V CB -0.650 31.089 31.823 -0.140 0.000 0.666 278 V HN 0.489 nan 8.190 nan 0.000 0.456 279 K N -0.342 119.969 120.400 -0.148 0.000 2.097 279 K HA -0.154 3.930 4.320 -0.393 0.000 0.205 279 K C 2.086 178.668 176.600 -0.030 0.000 1.050 279 K CA 1.226 57.462 56.287 -0.085 0.000 0.938 279 K CB -0.319 32.110 32.500 -0.118 0.000 0.718 279 K HN 0.255 nan 8.250 nan 0.000 0.442 280 L N 1.143 122.358 121.223 -0.012 0.000 2.093 280 L HA -0.081 4.023 4.340 -0.393 0.000 0.208 280 L C 2.167 179.057 176.870 0.034 0.000 1.085 280 L CA 1.614 56.488 54.840 0.057 0.000 0.755 280 L CB -0.703 41.460 42.059 0.173 0.000 0.904 280 L HN 0.104 nan 8.230 nan 0.000 0.435 281 A N -0.670 122.149 122.820 -0.002 0.000 1.908 281 A HA -0.261 3.823 4.320 -0.393 0.000 0.218 281 A C 2.169 179.754 177.584 0.002 0.000 1.181 281 A CA 1.993 54.029 52.037 -0.002 0.000 0.627 281 A CB -0.656 18.328 19.000 -0.027 0.000 0.818 281 A HN 0.610 nan 8.150 nan 0.000 0.445 282 E N -0.474 119.722 120.200 -0.006 0.000 2.077 282 E HA -0.164 3.950 4.350 -0.393 0.000 0.193 282 E C 1.893 178.499 176.600 0.010 0.000 0.989 282 E CA 1.268 57.667 56.400 -0.000 0.000 0.800 282 E CB -0.312 29.384 29.700 -0.005 0.000 0.746 282 E HN 0.708 nan 8.360 nan 0.000 0.452 283 I N 0.828 121.409 120.570 0.018 0.000 2.226 283 I HA -0.274 3.661 4.170 -0.393 0.000 0.245 283 I C 2.311 178.443 176.117 0.025 0.000 1.100 283 I CA 1.197 62.513 61.300 0.026 0.000 1.374 283 I CB -0.149 37.873 38.000 0.037 0.000 1.057 283 I HN 0.012 nan 8.210 nan 0.000 0.413 284 R N 0.668 121.184 120.500 0.027 0.000 2.276 284 R HA 0.071 4.175 4.340 -0.393 0.000 0.203 284 R C 1.261 177.572 176.300 0.019 0.000 1.017 284 R CA 0.713 56.829 56.100 0.026 0.000 1.010 284 R CB -0.068 30.253 30.300 0.034 0.000 0.900 284 R HN 0.505 nan 8.270 nan 0.000 0.469 285 G N 1.429 110.238 108.800 0.015 0.000 2.182 285 G HA2 -0.242 3.483 3.960 -0.393 0.000 0.248 285 G HA3 -0.242 3.483 3.960 -0.393 0.000 0.248 285 G C 0.017 174.923 174.900 0.009 0.000 1.042 285 G CA 0.293 45.399 45.100 0.011 0.000 0.775 285 G HN 0.289 nan 8.290 nan 0.000 0.501 286 V N -2.872 117.047 119.914 0.009 0.000 2.769 286 V HA 0.805 4.690 4.120 -0.393 0.000 0.312 286 V C 0.323 176.418 176.094 0.000 0.000 1.061 286 V CA -1.649 60.655 62.300 0.006 0.000 0.931 286 V CB 2.063 33.892 31.823 0.010 0.000 1.010 286 V HN 0.292 nan 8.190 nan 0.000 0.433 287 N N 5.157 123.857 118.700 -0.001 0.000 2.431 287 N HA 0.262 4.767 4.740 -0.393 0.000 0.265 287 N C -1.365 174.140 175.510 -0.009 0.000 1.184 287 N CA -1.533 51.515 53.050 -0.005 0.000 0.943 287 N CB 1.608 40.093 38.487 -0.003 0.000 1.080 287 N HN 0.635 nan 8.380 nan 0.000 0.477 288 P HA -0.109 nan 4.420 nan 0.000 0.220 288 P C 1.459 178.748 177.300 -0.018 0.000 1.152 288 P CA 0.378 63.466 63.100 -0.021 0.000 0.812 288 P CB 0.536 32.219 31.700 -0.027 0.000 0.792 289 L N 0.081 121.294 121.223 -0.017 0.000 2.095 289 L HA 0.247 4.352 4.340 -0.393 0.000 0.204 289 L C 1.152 178.010 176.870 -0.021 0.000 1.080 289 L CA 0.672 55.498 54.840 -0.023 0.000 0.759 289 L CB -1.442 40.602 42.059 -0.025 0.000 0.914 289 L HN -0.186 nan 8.230 nan 0.000 0.439 290 A N -0.472 122.340 122.820 -0.014 0.000 2.488 290 A HA 0.406 4.490 4.320 -0.393 0.000 0.249 290 A C 0.340 177.919 177.584 -0.008 0.000 1.083 290 A CA 0.504 52.535 52.037 -0.010 0.000 0.768 290 A CB -0.557 18.441 19.000 -0.005 0.000 1.017 290 A HN 0.507 nan 8.150 nan 0.000 0.496 291 T N 1.254 115.803 114.554 -0.008 0.000 3.410 291 T HA 0.461 4.575 4.350 -0.393 0.000 0.328 291 T C -1.966 172.733 174.700 -0.001 0.000 1.567 291 T CA -1.149 60.948 62.100 -0.005 0.000 1.626 291 T CB 1.008 69.871 68.868 -0.009 0.000 0.939 291 T HN 0.441 nan 8.240 nan 0.000 0.656 292 P HA -0.102 nan 4.420 nan 0.000 0.217 292 P C 1.421 178.724 177.300 0.006 0.000 1.150 292 P CA 0.923 64.025 63.100 0.004 0.000 0.832 292 P CB 0.324 32.027 31.700 0.005 0.000 0.787 293 R N -0.535 119.969 120.500 0.007 0.000 2.073 293 R HA 0.035 4.139 4.340 -0.393 0.000 0.229 293 R C 2.659 178.963 176.300 0.007 0.000 1.120 293 R CA 0.990 57.095 56.100 0.009 0.000 0.967 293 R CB -0.811 29.496 30.300 0.011 0.000 0.862 293 R HN 0.199 nan 8.270 nan 0.000 0.436 294 I N 1.229 121.801 120.570 0.004 0.000 2.208 294 I HA -0.293 3.641 4.170 -0.393 0.000 0.245 294 I C 1.471 177.588 176.117 0.000 0.000 1.097 294 I CA 1.362 62.662 61.300 0.000 0.000 1.363 294 I CB -0.290 37.708 38.000 -0.004 0.000 1.051 294 I HN 0.117 nan 8.210 nan 0.000 0.413 295 D N 0.926 121.327 120.400 0.001 0.000 2.144 295 D HA -0.116 4.289 4.640 -0.393 0.000 0.200 295 D C 2.245 178.549 176.300 0.006 0.000 0.978 295 D CA 1.449 55.451 54.000 0.003 0.000 0.833 295 D CB -0.227 40.576 40.800 0.004 0.000 0.961 295 D HN 0.339 nan 8.370 nan 0.000 0.470 296 A N 0.420 123.244 122.820 0.007 0.000 1.933 296 A HA -0.099 3.985 4.320 -0.393 0.000 0.218 296 A C 2.300 179.891 177.584 0.011 0.000 1.175 296 A CA 0.848 52.891 52.037 0.010 0.000 0.628 296 A CB -0.702 18.304 19.000 0.010 0.000 0.814 296 A HN 0.204 nan 8.150 nan 0.000 0.444 297 L N -0.894 120.335 121.223 0.010 0.000 2.093 297 L HA -0.160 3.944 4.340 -0.393 0.000 0.208 297 L C 2.528 179.405 176.870 0.012 0.000 1.085 297 L CA 1.479 56.326 54.840 0.012 0.000 0.755 297 L CB -0.328 41.737 42.059 0.010 0.000 0.904 297 L HN 0.323 nan 8.230 nan 0.000 0.435 298 K N -0.252 120.153 120.400 0.007 0.000 2.097 298 K HA -0.147 3.937 4.320 -0.393 0.000 0.206 298 K C 2.230 178.840 176.600 0.015 0.000 1.049 298 K CA 1.164 57.455 56.287 0.007 0.000 0.933 298 K CB -0.088 32.414 32.500 0.003 0.000 0.717 298 K HN 0.224 nan 8.250 nan 0.000 0.442 299 R N 0.386 120.895 120.500 0.015 0.000 2.148 299 R HA -0.054 4.050 4.340 -0.393 0.000 0.227 299 R C 2.070 178.382 176.300 0.021 0.000 1.103 299 R CA 1.115 57.225 56.100 0.017 0.000 0.983 299 R CB -0.001 30.308 30.300 0.015 0.000 0.874 299 R HN 0.135 nan 8.270 nan 0.000 0.451 300 R N -0.279 120.234 120.500 0.022 0.000 2.246 300 R HA 0.112 4.216 4.340 -0.393 0.000 0.199 300 R C 1.394 177.714 176.300 0.034 0.000 0.984 300 R CA 0.579 56.694 56.100 0.025 0.000 1.015 300 R CB 0.355 30.668 30.300 0.023 0.000 0.930 300 R HN 0.152 nan 8.270 nan 0.000 0.475 301 L N -0.475 120.772 121.223 0.039 0.000 2.858 301 L HA 0.272 4.376 4.340 -0.393 0.000 0.251 301 L C -0.107 176.813 176.870 0.084 0.000 1.149 301 L CA -0.231 54.644 54.840 0.058 0.000 0.955 301 L CB 0.512 42.608 42.059 0.062 0.000 1.289 301 L HN 0.094 nan 8.230 nan 0.000 0.542 302 Q N 0.000 119.847 119.800 0.078 0.000 2.315 302 Q HA 0.000 4.104 4.340 -0.393 0.000 0.214 302 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 302 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481