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 3lgs_1_C DATA FIRST_RESID 21 DATA SEQUENCE EILRPISSVV FVIAMQAEAL PLVNKFGLSE TTDSPLGKGL PWVLYHGVHK DATA SEQUENCE DLRINVVCPG RDAALGIDSV GTVPASLITF ASIQALKPDI IINAGTCGGF DATA SEQUENCE KVKGANIGDV FLVSDVVFHD RRIPIPMFDL YGVGLRQAFS TPNLLKELNL DATA SEQUENCE KIGRLSTGDS LDMSTQDETL IIANDATLKD MEGAAVAYVA DLLKIPVVFL DATA SEQUENCE KAVTDLVDGD KPTAEEFLQN LTVVTAALEG TATKVINFIN GRNLSDL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.595 176.600 -0.008 0.000 1.382 21 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 21 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 22 I N 1.524 122.089 120.570 -0.008 0.000 2.638 22 I HA 0.818 4.989 4.170 0.001 0.000 0.286 22 I C 0.830 176.941 176.117 -0.009 0.000 1.088 22 I CA -0.553 60.742 61.300 -0.007 0.000 1.397 22 I CB 0.560 38.555 38.000 -0.008 0.000 1.414 22 I HN 0.642 nan 8.210 nan 0.000 0.566 23 L N 4.388 125.607 121.223 -0.007 0.000 2.417 23 L HA 0.764 5.105 4.340 0.001 0.000 0.268 23 L C 0.755 177.618 176.870 -0.011 0.000 1.158 23 L CA -0.110 54.725 54.840 -0.008 0.000 0.819 23 L CB 0.581 42.640 42.059 -0.000 0.000 1.112 23 L HN 1.071 nan 8.230 nan 0.000 0.458 24 R N 2.898 123.389 120.500 -0.016 0.000 2.764 24 R HA 0.658 4.998 4.340 0.001 0.000 0.270 24 R C -2.922 173.364 176.300 -0.024 0.000 1.014 24 R CA -1.560 54.528 56.100 -0.020 0.000 0.904 24 R CB 0.046 30.333 30.300 -0.022 0.000 1.236 24 R HN 0.434 nan 8.270 nan 0.000 0.466 25 P HA 0.140 nan 4.420 nan 0.000 0.265 25 P C -0.094 177.182 177.300 -0.040 0.000 1.187 25 P CA -0.087 62.992 63.100 -0.034 0.000 0.766 25 P CB 0.134 31.811 31.700 -0.038 0.000 0.820 26 I N 1.850 122.392 120.570 -0.046 0.000 2.996 26 I HA -0.200 3.971 4.170 0.001 0.000 0.310 26 I C 1.753 177.838 176.117 -0.053 0.000 1.225 26 I CA 0.972 62.237 61.300 -0.059 0.000 1.442 26 I CB -0.077 37.884 38.000 -0.065 0.000 1.334 26 I HN 0.464 nan 8.210 nan 0.000 0.550 27 S N 2.661 118.329 115.700 -0.054 0.000 2.514 27 S HA 0.110 4.580 4.470 0.001 0.000 0.223 27 S C 0.600 175.174 174.600 -0.043 0.000 1.046 27 S CA -0.072 58.102 58.200 -0.044 0.000 0.914 27 S CB 0.606 63.782 63.200 -0.038 0.000 0.807 27 S HN 0.595 nan 8.310 nan 0.000 0.497 28 S N 0.591 116.256 115.700 -0.058 0.000 2.619 28 S HA 0.681 5.151 4.470 0.001 0.000 0.280 28 S C -1.387 173.160 174.600 -0.089 0.000 1.150 28 S CA -0.476 57.690 58.200 -0.056 0.000 0.978 28 S CB 1.646 64.817 63.200 -0.048 0.000 1.041 28 S HN 0.241 nan 8.310 nan 0.000 0.485 29 V N 4.927 124.788 119.914 -0.090 0.000 2.604 29 V HA 0.620 4.741 4.120 0.001 0.000 0.305 29 V C -0.449 175.569 176.094 -0.127 0.000 1.043 29 V CA -0.665 61.540 62.300 -0.158 0.000 0.888 29 V CB 1.924 33.623 31.823 -0.208 0.000 0.995 29 V HN 0.721 nan 8.190 nan 0.000 0.429 30 V N 4.793 124.601 119.914 -0.176 0.000 2.459 30 V HA 0.500 4.621 4.120 0.001 0.000 0.295 30 V C -0.661 175.314 176.094 -0.199 0.000 1.029 30 V CA -0.482 61.757 62.300 -0.103 0.000 0.874 30 V CB 1.616 33.392 31.823 -0.078 0.000 0.985 30 V HN 0.666 nan 8.190 nan 0.000 0.438 31 F N 3.498 123.424 119.950 -0.041 0.000 2.410 31 F HA 0.490 5.018 4.527 0.001 0.000 0.349 31 F C 0.253 176.036 175.800 -0.029 0.000 1.117 31 F CA -0.469 57.508 58.000 -0.038 0.000 1.104 31 F CB 1.718 40.709 39.000 -0.015 0.000 1.122 31 F HN 0.160 nan 8.300 nan 0.000 0.483 32 V N 6.127 126.112 119.914 0.119 0.000 2.350 32 V HA 0.382 4.503 4.120 0.001 0.000 0.276 32 V C -0.005 176.156 176.094 0.111 0.000 1.028 32 V CA -0.505 61.838 62.300 0.071 0.000 0.860 32 V CB 0.851 32.672 31.823 -0.003 0.000 0.990 32 V HN 0.508 nan 8.190 nan 0.000 0.453 33 I N 3.611 124.243 120.570 0.103 0.000 2.447 33 I HA 0.454 4.624 4.170 0.001 0.000 0.287 33 I C 1.057 177.219 176.117 0.074 0.000 1.023 33 I CA -0.612 60.745 61.300 0.096 0.000 1.083 33 I CB 2.077 40.126 38.000 0.082 0.000 1.245 33 I HN 0.596 nan 8.210 nan 0.000 0.434 34 A N 6.910 129.773 122.820 0.072 0.000 1.968 34 A HA 0.186 4.506 4.320 0.001 0.000 0.217 34 A C 0.925 178.557 177.584 0.080 0.000 1.169 34 A CA 1.018 53.095 52.037 0.067 0.000 0.638 34 A CB 0.030 19.070 19.000 0.068 0.000 0.812 34 A HN 0.682 nan 8.150 nan 0.000 0.446 35 M N -0.793 118.858 119.600 0.085 0.000 2.311 35 M HA 0.232 4.712 4.480 0.001 0.000 0.325 35 M C 0.734 177.078 176.300 0.073 0.000 1.061 35 M CA -0.381 54.970 55.300 0.086 0.000 0.957 35 M CB 1.968 34.625 32.600 0.096 0.000 1.646 35 M HN 0.422 nan 8.290 nan 0.000 0.434 36 Q N 2.687 122.536 119.800 0.081 0.000 2.112 36 Q HA -0.214 4.126 4.340 0.001 0.000 0.206 36 Q C 1.665 177.685 176.000 0.032 0.000 0.987 36 Q CA 2.661 58.514 55.803 0.083 0.000 0.858 36 Q CB 0.088 28.884 28.738 0.097 0.000 0.905 36 Q HN 0.961 nan 8.270 nan 0.000 0.420 37 A N 0.458 123.290 122.820 0.020 0.000 2.015 37 A HA -0.171 4.149 4.320 0.001 0.000 0.219 37 A C 1.704 179.273 177.584 -0.025 0.000 1.163 37 A CA 1.380 53.411 52.037 -0.010 0.000 0.646 37 A CB -0.352 18.639 19.000 -0.015 0.000 0.806 37 A HN 0.563 nan 8.150 nan 0.000 0.448 38 E N -0.204 119.993 120.200 -0.005 0.000 2.106 38 E HA -0.060 4.290 4.350 0.001 0.000 0.192 38 E C 2.248 178.814 176.600 -0.057 0.000 0.984 38 E CA 0.860 57.252 56.400 -0.013 0.000 0.806 38 E CB -0.214 29.503 29.700 0.027 0.000 0.750 38 E HN 0.628 nan 8.360 nan 0.000 0.458 39 A N 1.006 123.789 122.820 -0.062 0.000 1.897 39 A HA -0.085 4.236 4.320 0.001 0.000 0.215 39 A C 2.135 179.577 177.584 -0.236 0.000 1.181 39 A CA 0.603 52.556 52.037 -0.139 0.000 0.620 39 A CB -0.501 18.455 19.000 -0.073 0.000 0.821 39 A HN 0.166 nan 8.150 nan 0.000 0.443 40 L N -0.082 121.025 121.223 -0.194 0.000 2.079 40 L HA -0.097 4.244 4.340 0.001 0.000 0.210 40 L C -0.768 175.991 176.870 -0.185 0.000 1.081 40 L CA 1.653 56.360 54.840 -0.221 0.000 0.752 40 L CB -0.658 41.327 42.059 -0.124 0.000 0.896 40 L HN 0.228 nan 8.230 nan 0.000 0.433 41 P HA -0.177 nan 4.420 nan 0.000 0.218 41 P C 1.866 179.076 177.300 -0.149 0.000 1.149 41 P CA 1.351 64.374 63.100 -0.128 0.000 0.817 41 P CB 0.083 31.722 31.700 -0.102 0.000 0.785 42 L N -1.358 119.760 121.223 -0.175 0.000 2.109 42 L HA -0.124 4.216 4.340 0.001 0.000 0.207 42 L C 2.298 179.108 176.870 -0.099 0.000 1.086 42 L CA 1.114 55.863 54.840 -0.151 0.000 0.760 42 L CB -0.776 41.097 42.059 -0.309 0.000 0.910 42 L HN -0.147 nan 8.230 nan 0.000 0.437 43 V N 0.284 120.071 119.914 -0.212 0.000 2.287 43 V HA -0.310 3.810 4.120 0.001 0.000 0.248 43 V C 2.184 178.218 176.094 -0.101 0.000 1.053 43 V CA 2.008 64.181 62.300 -0.211 0.000 1.027 43 V CB -0.694 30.830 31.823 -0.498 0.000 0.646 43 V HN 0.522 nan 8.190 nan 0.000 0.447 44 N N 0.142 118.767 118.700 -0.125 0.000 2.142 44 N HA -0.162 4.578 4.740 0.001 0.000 0.186 44 N C 1.796 177.229 175.510 -0.128 0.000 1.023 44 N CA 1.342 54.333 53.050 -0.098 0.000 0.852 44 N CB -0.398 38.030 38.487 -0.098 0.000 0.998 44 N HN 0.402 nan 8.380 nan 0.000 0.424 45 K N 0.600 120.881 120.400 -0.199 0.000 2.009 45 K HA 0.005 4.326 4.320 0.001 0.000 0.210 45 K C 1.160 177.452 176.600 -0.513 0.000 1.049 45 K CA 1.327 57.376 56.287 -0.397 0.000 0.929 45 K CB -0.397 31.779 32.500 -0.540 0.000 0.714 45 K HN 0.131 nan 8.250 nan 0.000 0.440 46 F N -0.042 119.843 119.950 -0.109 0.000 2.732 46 F HA 0.269 4.797 4.527 0.001 0.000 0.303 46 F C 1.038 176.835 175.800 -0.005 0.000 1.110 46 F CA 0.239 58.188 58.000 -0.086 0.000 1.355 46 F CB 0.379 39.299 39.000 -0.133 0.000 1.081 46 F HN 0.260 nan 8.300 nan 0.000 0.565 47 G N 1.963 110.812 108.800 0.083 0.000 2.338 47 G HA2 -0.302 3.658 3.960 0.001 0.000 0.296 47 G HA3 -0.302 3.658 3.960 0.001 0.000 0.296 47 G C 0.021 174.996 174.900 0.125 0.000 1.040 47 G CA -0.130 45.019 45.100 0.082 0.000 1.004 47 G HN 0.336 nan 8.290 nan 0.000 0.509 48 L N 0.160 121.465 121.223 0.137 0.000 2.418 48 L HA 0.671 5.011 4.340 0.001 0.000 0.265 48 L C 1.008 178.007 176.870 0.215 0.000 1.143 48 L CA -0.235 54.720 54.840 0.191 0.000 0.809 48 L CB 1.393 43.572 42.059 0.200 0.000 1.124 48 L HN 0.433 nan 8.230 nan 0.000 0.456 49 S N -0.612 115.264 115.700 0.293 0.000 2.607 49 S HA 0.384 4.855 4.470 0.001 0.000 0.303 49 S C -0.683 174.081 174.600 0.273 0.000 1.086 49 S CA -0.999 57.365 58.200 0.274 0.000 0.995 49 S CB 1.957 65.288 63.200 0.219 0.000 1.084 49 S HN 0.636 nan 8.310 nan 0.000 0.507 50 E N 1.459 121.762 120.200 0.171 0.000 2.344 50 E HA 0.227 4.578 4.350 0.001 0.000 0.270 50 E C 0.235 176.737 176.600 -0.163 0.000 1.021 50 E CA -0.369 55.974 56.400 -0.095 0.000 0.887 50 E CB 0.524 30.163 29.700 -0.101 0.000 0.997 50 E HN 0.748 nan 8.360 nan 0.000 0.429 51 T N 1.325 115.640 114.554 -0.398 0.000 2.926 51 T HA 0.068 4.418 4.350 0.001 0.000 0.307 51 T C 0.935 175.550 174.700 -0.142 0.000 1.059 51 T CA 0.036 61.905 62.100 -0.385 0.000 1.122 51 T CB 1.286 69.858 68.868 -0.494 0.000 0.972 51 T HN 0.555 nan 8.240 nan 0.000 0.545 52 T N -2.180 112.351 114.554 -0.038 0.000 3.040 52 T HA 0.154 4.504 4.350 0.001 0.000 0.266 52 T C 0.728 175.426 174.700 -0.004 0.000 1.005 52 T CA 0.016 62.107 62.100 -0.014 0.000 0.906 52 T CB 0.031 68.908 68.868 0.015 0.000 1.082 52 T HN 0.745 nan 8.240 nan 0.000 0.531 53 D N 1.075 121.479 120.400 0.007 0.000 2.358 53 D HA 0.134 4.774 4.640 0.001 0.000 0.224 53 D C 0.036 176.339 176.300 0.005 0.000 1.123 53 D CA -0.381 53.629 54.000 0.016 0.000 0.833 53 D CB -0.516 40.309 40.800 0.042 0.000 0.946 53 D HN 0.154 nan 8.370 nan 0.000 0.505 54 S N 1.432 117.124 115.700 -0.012 0.000 3.292 54 S HA -0.123 4.348 4.470 0.001 0.000 0.360 54 S C -1.688 172.918 174.600 0.011 0.000 0.930 54 S CA 0.346 58.539 58.200 -0.011 0.000 1.317 54 S CB -0.762 62.423 63.200 -0.026 0.000 0.920 54 S HN 0.396 nan 8.310 nan 0.000 0.540 55 P HA 0.053 nan 4.420 nan 0.000 0.225 55 P C 1.065 178.402 177.300 0.061 0.000 1.156 55 P CA 0.629 63.753 63.100 0.039 0.000 0.787 55 P CB 0.127 31.852 31.700 0.042 0.000 0.802 56 L N -2.523 118.760 121.223 0.099 0.000 2.567 56 L HA 0.409 4.750 4.340 0.001 0.000 0.225 56 L C 0.828 177.776 176.870 0.130 0.000 1.119 56 L CA 0.097 55.044 54.840 0.179 0.000 0.871 56 L CB -0.413 41.874 42.059 0.380 0.000 1.036 56 L HN 0.016 nan 8.230 nan 0.000 0.459 57 G N 0.685 109.506 108.800 0.035 0.000 2.306 57 G HA2 0.014 3.975 3.960 0.001 0.000 0.340 57 G HA3 0.014 3.975 3.960 0.001 0.000 0.340 57 G C -1.548 173.298 174.900 -0.089 0.000 1.630 57 G CA -0.995 44.082 45.100 -0.039 0.000 0.937 57 G HN -0.088 nan 8.290 nan 0.000 0.693 58 K N 0.360 120.713 120.400 -0.080 0.000 2.218 58 K HA 0.623 4.943 4.320 0.001 0.000 0.276 58 K C 1.306 177.833 176.600 -0.121 0.000 1.022 58 K CA 1.261 57.499 56.287 -0.081 0.000 0.946 58 K CB 1.053 33.522 32.500 -0.051 0.000 1.000 58 K HN 2.294 nan 8.250 nan 0.000 0.468 59 G N 2.460 111.189 108.800 -0.118 0.000 2.137 59 G HA2 -0.227 3.733 3.960 0.001 0.000 0.237 59 G HA3 -0.227 3.733 3.960 0.001 0.000 0.237 59 G C -0.438 174.349 174.900 -0.189 0.000 1.002 59 G CA 0.279 45.303 45.100 -0.127 0.000 0.702 59 G HN 0.422 nan 8.290 nan 0.000 0.515 60 L N 0.132 121.200 121.223 -0.259 0.000 2.334 60 L HA 0.558 4.899 4.340 0.001 0.000 0.272 60 L C -0.397 176.305 176.870 -0.280 0.000 1.020 60 L CA -2.042 52.544 54.840 -0.424 0.000 0.812 60 L CB 1.592 43.146 42.059 -0.841 0.000 1.264 60 L HN -0.045 nan 8.230 nan 0.000 0.439 61 P HA -0.029 nan 4.420 nan 0.000 0.241 61 P C -0.470 176.905 177.300 0.125 0.000 1.191 61 P CA 0.154 63.235 63.100 -0.031 0.000 0.771 61 P CB 0.163 31.887 31.700 0.040 0.000 0.929 62 W N 1.079 122.374 121.300 -0.007 0.000 2.181 62 W HA 0.200 4.860 4.660 0.000 0.000 0.335 62 W C 0.167 176.652 176.519 -0.057 0.000 1.310 62 W CA -0.719 56.618 57.345 -0.013 0.000 1.226 62 W CB -0.018 29.441 29.460 -0.000 0.000 1.155 62 W HN -0.338 nan 8.180 nan 0.000 0.565 63 V N 5.605 125.609 119.914 0.151 0.000 2.417 63 V HA 0.361 4.481 4.120 0.001 0.000 0.291 63 V C -0.242 175.750 176.094 -0.170 0.000 1.024 63 V CA -0.990 61.266 62.300 -0.074 0.000 0.861 63 V CB 1.578 33.341 31.823 -0.099 0.000 0.985 63 V HN 0.260 nan 8.190 nan 0.000 0.436 64 L N 5.916 126.940 121.223 -0.332 0.000 2.346 64 L HA 0.661 5.001 4.340 0.001 0.000 0.276 64 L C -1.319 175.229 176.870 -0.536 0.000 1.006 64 L CA -0.590 54.083 54.840 -0.278 0.000 0.817 64 L CB 1.703 43.667 42.059 -0.159 0.000 1.272 64 L HN 0.610 nan 8.230 nan 0.000 0.421 65 Y N 3.227 123.496 120.300 -0.053 0.000 2.391 65 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 65 Y C -0.112 175.802 175.900 0.023 0.000 0.965 65 Y CA -0.938 57.135 58.100 -0.044 0.000 1.067 65 Y CB 1.490 39.962 38.460 0.020 0.000 1.199 65 Y HN 0.638 nan 8.280 nan 0.000 0.450 66 H N 0.090 119.266 119.070 0.177 0.000 2.622 66 H HA 0.955 5.511 4.556 0.000 0.000 0.363 66 H C -0.360 175.041 175.328 0.122 0.000 1.151 66 H CA -2.314 53.810 56.048 0.126 0.000 1.184 66 H CB 1.758 31.567 29.762 0.079 0.000 1.643 66 H HN 0.844 nan 8.280 nan 0.000 0.531 67 G N -0.165 108.775 108.800 0.233 0.000 2.600 67 G HA2 0.503 4.463 3.960 0.001 0.000 0.293 67 G HA3 0.503 4.463 3.960 0.001 0.000 0.293 67 G C -1.855 173.105 174.900 0.100 0.000 1.408 67 G CA -0.741 44.443 45.100 0.141 0.000 0.782 67 G HN 0.603 nan 8.290 nan 0.000 0.482 68 V N 0.431 120.401 119.914 0.093 0.000 2.487 68 V HA 0.559 4.680 4.120 0.001 0.000 0.298 68 V C -1.038 175.147 176.094 0.151 0.000 1.028 68 V CA -0.683 61.667 62.300 0.083 0.000 0.860 68 V CB 1.585 33.428 31.823 0.033 0.000 0.991 68 V HN 0.917 nan 8.190 nan 0.000 0.427 69 H N 4.812 123.902 119.070 0.032 0.000 2.762 69 H HA 0.641 5.197 4.556 0.001 0.000 0.310 69 H C 0.278 175.627 175.328 0.035 0.000 1.004 69 H CA 0.721 56.808 56.048 0.066 0.000 1.267 69 H CB 0.835 30.632 29.762 0.057 0.000 1.437 69 H HN 0.975 nan 8.280 nan 0.000 0.498 70 K N 2.675 122.890 120.400 -0.307 0.000 1.795 70 K HA -0.268 4.052 4.320 0.001 0.000 0.138 70 K C 0.780 177.318 176.600 -0.104 0.000 1.027 70 K CA 2.040 58.185 56.287 -0.237 0.000 0.303 70 K CB -2.043 30.264 32.500 -0.322 0.000 0.699 70 K HN 0.747 nan 8.250 nan 0.000 0.789 71 D N 0.732 121.084 120.400 -0.080 0.000 2.336 71 D HA 0.422 5.062 4.640 0.001 0.000 0.228 71 D C -0.355 175.926 176.300 -0.031 0.000 1.120 71 D CA 0.197 54.168 54.000 -0.048 0.000 0.839 71 D CB 0.077 40.849 40.800 -0.046 0.000 0.932 71 D HN 0.327 nan 8.370 nan 0.000 0.509 72 L N 0.836 122.049 121.223 -0.017 0.000 2.406 72 L HA 0.302 4.642 4.340 0.001 0.000 0.272 72 L C -0.423 176.453 176.870 0.010 0.000 0.980 72 L CA -0.890 53.947 54.840 -0.005 0.000 0.831 72 L CB 2.093 44.156 42.059 0.007 0.000 1.253 72 L HN -0.290 nan 8.230 nan 0.000 0.406 73 R N 4.347 124.847 120.500 0.001 0.000 2.298 73 R HA 0.619 4.959 4.340 0.001 0.000 0.310 73 R C -1.239 175.076 176.300 0.026 0.000 1.068 73 R CA 0.156 56.266 56.100 0.017 0.000 0.957 73 R CB 0.204 30.509 30.300 0.009 0.000 1.003 73 R HN 0.579 nan 8.270 nan 0.000 0.454 74 I N 4.455 125.061 120.570 0.060 0.000 2.406 74 I HA 0.356 4.527 4.170 0.001 0.000 0.290 74 I C -0.375 175.829 176.117 0.145 0.000 0.999 74 I CA -0.677 60.674 61.300 0.086 0.000 1.124 74 I CB 1.818 39.854 38.000 0.060 0.000 1.289 74 I HN 0.524 nan 8.210 nan 0.000 0.441 75 N N 5.777 124.565 118.700 0.147 0.000 2.354 75 N HA 0.468 5.209 4.740 0.001 0.000 0.287 75 N C -1.159 174.478 175.510 0.212 0.000 1.016 75 N CA -0.422 52.727 53.050 0.165 0.000 0.871 75 N CB 3.040 41.590 38.487 0.105 0.000 1.299 75 N HN 0.162 nan 8.380 nan 0.000 0.482 76 V N 2.064 122.123 119.914 0.240 0.000 2.409 76 V HA 0.359 4.479 4.120 0.001 0.000 0.291 76 V C -0.088 176.152 176.094 0.244 0.000 1.020 76 V CA -0.786 61.677 62.300 0.271 0.000 0.848 76 V CB 1.928 33.886 31.823 0.225 0.000 0.990 76 V HN 0.347 nan 8.190 nan 0.000 0.430 77 V N 5.766 125.780 119.914 0.165 0.000 2.495 77 V HA 0.646 4.766 4.120 0.001 0.000 0.298 77 V C -0.455 175.684 176.094 0.074 0.000 1.031 77 V CA -0.104 62.248 62.300 0.088 0.000 0.871 77 V CB 1.564 33.392 31.823 0.007 0.000 0.988 77 V HN 1.047 nan 8.190 nan 0.000 0.432 78 C N 7.579 126.924 119.300 0.075 0.000 2.561 78 C HA 0.543 5.003 4.460 0.001 0.000 0.319 78 C C -1.431 173.570 174.990 0.018 0.000 1.198 78 C CA -0.952 58.108 59.018 0.070 0.000 1.665 78 C CB 2.313 30.144 27.740 0.151 0.000 2.258 78 C HN 0.781 nan 8.230 nan 0.000 0.493 79 P HA 0.126 nan 4.420 nan 0.000 0.242 79 P C 0.628 178.071 177.300 0.237 0.000 1.197 79 P CA 1.351 64.442 63.100 -0.014 0.000 0.765 79 P CB 0.009 31.703 31.700 -0.009 0.000 0.936 80 G N 0.578 109.487 108.800 0.182 0.000 2.787 80 G HA2 -0.225 3.736 3.960 0.001 0.000 0.685 80 G HA3 -0.225 3.736 3.960 0.001 0.000 0.685 80 G C -0.825 174.160 174.900 0.141 0.000 1.437 80 G CA -0.844 44.363 45.100 0.178 0.000 0.872 80 G HN 0.292 nan 8.290 nan 0.000 0.566 81 R N 0.127 120.692 120.500 0.109 0.000 2.539 81 R HA 0.404 4.744 4.340 0.001 0.000 0.275 81 R C 0.489 176.839 176.300 0.083 0.000 1.077 81 R CA 0.032 56.184 56.100 0.088 0.000 1.097 81 R CB 0.502 30.843 30.300 0.070 0.000 1.018 81 R HN 0.730 nan 8.270 nan 0.000 0.483 82 D N 1.366 121.810 120.400 0.074 0.000 2.425 82 D HA 0.067 4.707 4.640 0.001 0.000 0.247 82 D C 0.826 177.155 176.300 0.048 0.000 1.147 82 D CA 0.438 54.478 54.000 0.066 0.000 0.879 82 D CB 1.202 42.038 40.800 0.060 0.000 1.179 82 D HN 0.530 nan 8.370 nan 0.000 0.456 83 A N 4.127 126.970 122.820 0.039 0.000 1.873 83 A HA -0.150 4.170 4.320 0.001 0.000 0.218 83 A C 2.131 179.728 177.584 0.021 0.000 1.193 83 A CA 2.241 54.292 52.037 0.023 0.000 0.629 83 A CB -1.161 17.846 19.000 0.011 0.000 0.826 83 A HN 0.708 nan 8.150 nan 0.000 0.447 84 A N -1.073 121.761 122.820 0.022 0.000 1.855 84 A HA 0.100 4.421 4.320 0.001 0.000 0.215 84 A C 2.128 179.725 177.584 0.022 0.000 1.191 84 A CA 1.636 53.685 52.037 0.019 0.000 0.613 84 A CB -0.429 18.583 19.000 0.019 0.000 0.829 84 A HN 0.466 nan 8.150 nan 0.000 0.442 85 L N -2.902 118.337 121.223 0.028 0.000 2.537 85 L HA 0.327 4.667 4.340 0.001 0.000 0.224 85 L C 1.845 178.734 176.870 0.032 0.000 1.065 85 L CA 0.652 55.510 54.840 0.029 0.000 0.860 85 L CB 0.164 42.242 42.059 0.031 0.000 1.086 85 L HN 0.576 nan 8.230 nan 0.000 0.482 86 G N 1.022 109.844 108.800 0.037 0.000 2.213 86 G HA2 -0.266 3.694 3.960 0.001 0.000 0.236 86 G HA3 -0.266 3.694 3.960 0.001 0.000 0.236 86 G C 0.343 175.270 174.900 0.046 0.000 0.991 86 G CA 0.235 45.358 45.100 0.039 0.000 0.629 86 G HN 0.274 nan 8.290 nan 0.000 0.517 87 I N -0.357 120.243 120.570 0.050 0.000 3.079 87 I HA 0.595 4.765 4.170 0.001 0.000 0.295 87 I C 0.208 176.366 176.117 0.069 0.000 1.094 87 I CA -1.646 59.690 61.300 0.059 0.000 1.295 87 I CB 0.311 38.348 38.000 0.062 0.000 1.443 87 I HN -0.015 nan 8.210 nan 0.000 0.607 88 D N 2.108 122.555 120.400 0.078 0.000 2.443 88 D HA 0.019 4.659 4.640 0.001 0.000 0.239 88 D C -0.211 176.140 176.300 0.085 0.000 1.136 88 D CA 0.325 54.377 54.000 0.086 0.000 0.879 88 D CB 0.671 41.528 40.800 0.094 0.000 1.195 88 D HN 0.583 nan 8.370 nan 0.000 0.443 89 S N 1.308 117.063 115.700 0.091 0.000 4.139 89 S HA 0.161 4.632 4.470 0.001 0.000 0.215 89 S C 0.694 175.338 174.600 0.073 0.000 1.390 89 S CA -0.764 57.490 58.200 0.090 0.000 0.885 89 S CB -0.389 62.883 63.200 0.121 0.000 1.560 89 S HN 0.320 nan 8.310 nan 0.000 0.449 90 V N 0.180 120.132 119.914 0.064 0.000 3.319 90 V HA 0.914 5.035 4.120 0.001 0.000 0.303 90 V C 0.793 176.911 176.094 0.041 0.000 1.094 90 V CA 0.114 62.444 62.300 0.051 0.000 1.106 90 V CB -0.264 31.585 31.823 0.044 0.000 1.099 90 V HN 0.857 nan 8.190 nan 0.000 0.476 91 G N 1.683 110.502 108.800 0.032 0.000 2.612 91 G HA2 0.007 3.967 3.960 0.001 0.000 0.686 91 G HA3 0.007 3.967 3.960 0.001 0.000 0.686 91 G C 0.331 175.256 174.900 0.042 0.000 1.274 91 G CA 0.397 45.516 45.100 0.031 0.000 0.849 91 G HN 2.099 nan 8.290 nan 0.000 0.595 92 T N -2.438 112.148 114.554 0.054 0.000 2.821 92 T HA -0.029 4.321 4.350 0.001 0.000 0.267 92 T C 2.378 177.120 174.700 0.070 0.000 1.046 92 T CA 2.576 64.725 62.100 0.082 0.000 1.139 92 T CB -0.277 68.675 68.868 0.140 0.000 0.871 92 T HN 1.088 nan 8.240 nan 0.000 0.454 93 V N 3.114 123.060 119.914 0.053 0.000 2.237 93 V HA -0.055 4.065 4.120 0.001 0.000 0.245 93 V C -0.135 175.991 176.094 0.054 0.000 1.046 93 V CA 1.952 64.282 62.300 0.051 0.000 1.007 93 V CB -1.345 30.505 31.823 0.045 0.000 0.638 93 V HN 0.397 nan 8.190 nan 0.000 0.445 94 P HA -0.112 nan 4.420 nan 0.000 0.217 94 P C 1.603 178.858 177.300 -0.074 0.000 1.150 94 P CA 1.847 64.963 63.100 0.028 0.000 0.832 94 P CB -0.160 31.577 31.700 0.061 0.000 0.787 95 A N -0.585 122.219 122.820 -0.027 0.000 1.933 95 A HA -0.175 4.145 4.320 0.001 0.000 0.218 95 A C 2.323 179.893 177.584 -0.024 0.000 1.175 95 A CA 2.185 54.202 52.037 -0.033 0.000 0.628 95 A CB -1.490 17.524 19.000 0.024 0.000 0.814 95 A HN 0.142 nan 8.150 nan 0.000 0.444 96 S N -0.166 115.550 115.700 0.027 0.000 2.371 96 S HA -0.031 4.439 4.470 0.001 0.000 0.224 96 S C 1.830 176.465 174.600 0.059 0.000 1.029 96 S CA 1.234 59.482 58.200 0.080 0.000 0.978 96 S CB -0.456 62.816 63.200 0.120 0.000 0.833 96 S HN 0.503 nan 8.310 nan 0.000 0.466 97 L N 1.907 123.132 121.223 0.003 0.000 1.989 97 L HA -0.160 4.180 4.340 0.001 0.000 0.211 97 L C 2.493 179.220 176.870 -0.237 0.000 1.071 97 L CA 1.574 56.410 54.840 -0.006 0.000 0.749 97 L CB -0.844 41.269 42.059 0.090 0.000 0.890 97 L HN 0.419 nan 8.230 nan 0.000 0.431 98 I N -3.275 116.960 120.570 -0.559 0.000 2.315 98 I HA -0.189 3.981 4.170 0.001 0.000 0.248 98 I C 2.374 178.343 176.117 -0.248 0.000 1.117 98 I CA 1.563 62.458 61.300 -0.676 0.000 1.404 98 I CB -0.993 36.560 38.000 -0.745 0.000 1.071 98 I HN 0.132 nan 8.210 nan 0.000 0.419 99 T N 1.616 116.098 114.554 -0.120 0.000 2.684 99 T HA -0.208 4.142 4.350 0.001 0.000 0.267 99 T C 1.601 176.310 174.700 0.015 0.000 1.036 99 T CA 2.184 64.262 62.100 -0.037 0.000 1.148 99 T CB -0.635 68.240 68.868 0.013 0.000 0.863 99 T HN 0.487 nan 8.240 nan 0.000 0.436 100 F N 2.101 122.017 119.950 -0.056 0.000 2.095 100 F HA -0.056 4.471 4.527 0.001 0.000 0.298 100 F C 2.435 178.237 175.800 0.002 0.000 1.104 100 F CA 1.221 59.215 58.000 -0.010 0.000 1.232 100 F CB -0.555 38.462 39.000 0.029 0.000 0.987 100 F HN 0.143 nan 8.300 nan 0.000 0.475 101 A N -0.773 122.091 122.820 0.072 0.000 1.929 101 A HA -0.077 4.243 4.320 0.001 0.000 0.216 101 A C 2.292 179.853 177.584 -0.039 0.000 1.176 101 A CA 1.595 53.664 52.037 0.052 0.000 0.628 101 A CB -1.114 18.068 19.000 0.304 0.000 0.816 101 A HN 0.415 nan 8.150 nan 0.000 0.444 102 S N 0.179 115.846 115.700 -0.055 0.000 2.368 102 S HA -0.120 4.351 4.470 0.001 0.000 0.225 102 S C 1.803 176.350 174.600 -0.088 0.000 1.030 102 S CA 1.460 59.628 58.200 -0.053 0.000 0.999 102 S CB -0.507 62.658 63.200 -0.059 0.000 0.844 102 S HN 0.537 nan 8.310 nan 0.000 0.459 103 I N 1.686 122.176 120.570 -0.133 0.000 2.127 103 I HA -0.266 3.904 4.170 0.001 0.000 0.241 103 I C 2.774 178.787 176.117 -0.175 0.000 1.075 103 I CA 1.417 62.624 61.300 -0.156 0.000 1.334 103 I CB -0.416 37.480 38.000 -0.174 0.000 1.040 103 I HN 0.338 nan 8.210 nan 0.000 0.405 104 Q N 0.239 119.885 119.800 -0.257 0.000 2.119 104 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 104 Q C 2.341 178.269 176.000 -0.120 0.000 0.972 104 Q CA 1.650 57.315 55.803 -0.231 0.000 0.847 104 Q CB -0.140 28.388 28.738 -0.351 0.000 0.903 104 Q HN 0.590 nan 8.270 nan 0.000 0.433 105 A N 0.334 123.104 122.820 -0.083 0.000 1.911 105 A HA 0.024 4.344 4.320 0.001 0.000 0.212 105 A C 1.836 179.406 177.584 -0.023 0.000 1.189 105 A CA 0.583 52.601 52.037 -0.031 0.000 0.639 105 A CB -0.120 18.883 19.000 0.006 0.000 0.839 105 A HN 0.237 nan 8.150 nan 0.000 0.449 106 L N -1.455 119.750 121.223 -0.030 0.000 2.554 106 L HA 0.156 4.496 4.340 0.001 0.000 0.225 106 L C 0.003 176.851 176.870 -0.036 0.000 1.104 106 L CA 0.008 54.837 54.840 -0.017 0.000 0.866 106 L CB -0.197 41.859 42.059 -0.005 0.000 1.047 106 L HN 0.237 nan 8.230 nan 0.000 0.468 107 K N 0.360 120.725 120.400 -0.058 0.000 3.451 107 K HA -0.152 4.169 4.320 0.001 0.000 0.273 107 K C -2.216 174.342 176.600 -0.070 0.000 0.944 107 K CA -0.208 56.039 56.287 -0.067 0.000 0.734 107 K CB -1.527 30.941 32.500 -0.054 0.000 1.437 107 K HN 0.272 nan 8.250 nan 0.000 0.454 108 P HA 0.029 nan 4.420 nan 0.000 0.271 108 P C 0.064 177.292 177.300 -0.120 0.000 1.218 108 P CA -0.105 62.935 63.100 -0.099 0.000 0.780 108 P CB 0.697 32.327 31.700 -0.116 0.000 0.901 109 D N 0.893 121.216 120.400 -0.127 0.000 2.224 109 D HA 0.059 4.700 4.640 0.001 0.000 0.205 109 D C 0.841 177.011 176.300 -0.218 0.000 0.965 109 D CA 1.257 55.166 54.000 -0.152 0.000 0.852 109 D CB 0.461 41.182 40.800 -0.132 0.000 0.947 109 D HN 0.348 nan 8.370 nan 0.000 0.494 110 I N 0.028 120.462 120.570 -0.226 0.000 2.908 110 I HA 0.161 4.331 4.170 0.001 0.000 0.300 110 I C -1.844 174.110 176.117 -0.271 0.000 1.385 110 I CA -0.753 60.376 61.300 -0.286 0.000 1.004 110 I CB 2.454 40.270 38.000 -0.307 0.000 1.309 110 I HN -0.356 nan 8.210 nan 0.000 0.449 111 I N 7.010 127.405 120.570 -0.291 0.000 2.441 111 I HA 0.447 4.617 4.170 0.001 0.000 0.295 111 I C -0.500 175.385 176.117 -0.386 0.000 0.994 111 I CA -0.518 60.598 61.300 -0.306 0.000 1.144 111 I CB 1.613 39.460 38.000 -0.255 0.000 1.314 111 I HN 0.395 nan 8.210 nan 0.000 0.445 112 I N 5.463 125.750 120.570 -0.471 0.000 2.355 112 I HA 0.254 4.425 4.170 0.001 0.000 0.288 112 I C 0.370 176.337 176.117 -0.250 0.000 0.999 112 I CA -0.315 60.708 61.300 -0.462 0.000 1.163 112 I CB 1.240 38.798 38.000 -0.736 0.000 1.316 112 I HN 0.550 nan 8.210 nan 0.000 0.454 113 N N 6.189 124.745 118.700 -0.241 0.000 2.437 113 N HA 0.514 5.255 4.740 0.001 0.000 0.243 113 N C -0.862 174.715 175.510 0.112 0.000 1.041 113 N CA -0.255 52.765 53.050 -0.049 0.000 0.940 113 N CB 0.937 39.374 38.487 -0.083 0.000 1.133 113 N HN 0.712 nan 8.380 nan 0.000 0.506 114 A N 2.821 125.759 122.820 0.197 0.000 2.303 114 A HA 0.797 5.117 4.320 0.001 0.000 0.320 114 A C 0.117 177.794 177.584 0.156 0.000 1.192 114 A CA -0.445 51.719 52.037 0.211 0.000 0.821 114 A CB 1.374 20.542 19.000 0.279 0.000 1.188 114 A HN 0.738 nan 8.150 nan 0.000 0.492 115 G N 0.212 109.098 108.800 0.143 0.000 2.548 115 G HA2 0.636 4.596 3.960 0.001 0.000 0.301 115 G HA3 0.636 4.596 3.960 0.001 0.000 0.301 115 G C -0.447 174.525 174.900 0.119 0.000 1.349 115 G CA 0.190 45.363 45.100 0.121 0.000 0.792 115 G HN 1.181 nan 8.290 nan 0.000 0.481 116 T N -2.533 112.097 114.554 0.127 0.000 2.902 116 T HA 0.693 5.044 4.350 0.001 0.000 0.280 116 T C 0.381 175.135 174.700 0.091 0.000 0.992 116 T CA 0.023 62.206 62.100 0.139 0.000 1.015 116 T CB 1.007 70.014 68.868 0.232 0.000 1.044 116 T HN 2.017 nan 8.240 nan 0.000 0.520 117 C N -0.857 118.481 119.300 0.063 0.000 3.321 117 C HA 0.934 5.394 4.460 0.001 0.000 0.329 117 C C 0.472 175.435 174.990 -0.044 0.000 1.394 117 C CA -0.688 58.322 59.018 -0.014 0.000 1.291 117 C CB 0.871 28.591 27.740 -0.032 0.000 1.606 117 C HN 1.295 nan 8.230 nan 0.000 0.463 118 G N -0.165 108.566 108.800 -0.116 0.000 2.425 118 G HA2 0.682 4.642 3.960 0.001 0.000 0.302 118 G HA3 0.682 4.642 3.960 0.001 0.000 0.302 118 G C -0.031 174.726 174.900 -0.239 0.000 1.159 118 G CA 0.109 45.100 45.100 -0.182 0.000 0.865 118 G HN 1.683 nan 8.290 nan 0.000 0.515 119 G N -1.033 107.598 108.800 -0.281 0.000 2.569 119 G HA2 0.603 4.563 3.960 0.001 0.000 0.300 119 G HA3 0.603 4.563 3.960 0.001 0.000 0.300 119 G C -1.446 173.218 174.900 -0.394 0.000 1.269 119 G CA -0.808 44.132 45.100 -0.266 0.000 0.959 119 G HN 0.400 nan 8.290 nan 0.000 0.478 120 F N 0.842 120.730 119.950 -0.103 0.000 2.388 120 F HA 0.286 4.814 4.527 0.001 0.000 0.358 120 F C 1.763 177.548 175.800 -0.024 0.000 1.122 120 F CA -0.903 57.060 58.000 -0.061 0.000 1.056 120 F CB 2.322 41.279 39.000 -0.071 0.000 1.155 120 F HN 0.639 nan 8.300 nan 0.000 0.461 121 K N 0.925 121.393 120.400 0.113 0.000 2.209 121 K HA -0.097 4.224 4.320 0.001 0.000 0.204 121 K C 1.657 178.320 176.600 0.104 0.000 1.048 121 K CA 1.319 57.662 56.287 0.094 0.000 0.940 121 K CB -0.389 32.145 32.500 0.055 0.000 0.729 121 K HN 0.517 nan 8.250 nan 0.000 0.451 122 V N 1.633 121.621 119.914 0.123 0.000 2.720 122 V HA -0.129 3.991 4.120 0.001 0.000 0.256 122 V C 1.222 177.359 176.094 0.072 0.000 1.082 122 V CA 1.595 63.944 62.300 0.083 0.000 1.101 122 V CB -0.310 31.552 31.823 0.064 0.000 0.693 122 V HN 0.312 nan 8.190 nan 0.000 0.479 123 K N -0.392 120.072 120.400 0.106 0.000 2.358 123 K HA 0.345 4.665 4.320 0.001 0.000 0.197 123 K C 1.314 177.993 176.600 0.131 0.000 1.025 123 K CA 0.733 57.072 56.287 0.088 0.000 1.104 123 K CB 0.432 32.974 32.500 0.070 0.000 0.855 123 K HN 0.588 nan 8.250 nan 0.000 0.531 124 G N 0.950 109.831 108.800 0.136 0.000 2.176 124 G HA2 -0.262 3.698 3.960 0.001 0.000 0.232 124 G HA3 -0.262 3.698 3.960 0.001 0.000 0.232 124 G C 0.246 175.283 174.900 0.230 0.000 0.986 124 G CA 0.080 45.273 45.100 0.154 0.000 0.643 124 G HN 0.453 nan 8.290 nan 0.000 0.522 125 A N 0.230 123.194 122.820 0.241 0.000 2.409 125 A HA 0.647 4.967 4.320 0.001 0.000 0.262 125 A C 0.281 177.968 177.584 0.172 0.000 1.113 125 A CA -0.034 52.173 52.037 0.283 0.000 0.790 125 A CB 0.302 19.353 19.000 0.084 0.000 1.046 125 A HN 0.349 nan 8.150 nan 0.000 0.496 126 N N 1.243 120.053 118.700 0.184 0.000 2.335 126 N HA 0.399 5.139 4.740 0.001 0.000 0.304 126 N C -0.520 175.048 175.510 0.097 0.000 1.135 126 N CA -0.507 52.605 53.050 0.103 0.000 0.817 126 N CB 1.434 39.966 38.487 0.074 0.000 1.294 126 N HN 0.595 nan 8.380 nan 0.000 0.497 127 I N 0.931 121.536 120.570 0.057 0.000 2.752 127 I HA -0.023 4.148 4.170 0.001 0.000 0.289 127 I C 1.563 177.712 176.117 0.053 0.000 1.197 127 I CA 0.971 62.300 61.300 0.049 0.000 1.432 127 I CB -0.015 38.002 38.000 0.028 0.000 1.359 127 I HN 0.894 nan 8.210 nan 0.000 0.571 128 G N 4.011 112.847 108.800 0.061 0.000 2.234 128 G HA2 -0.222 3.738 3.960 0.001 0.000 0.235 128 G HA3 -0.222 3.738 3.960 0.001 0.000 0.235 128 G C 0.071 175.012 174.900 0.067 0.000 0.997 128 G CA -0.379 44.753 45.100 0.052 0.000 0.623 128 G HN 0.592 nan 8.290 nan 0.000 0.514 129 D N 0.501 120.962 120.400 0.102 0.000 2.455 129 D HA 0.410 5.050 4.640 0.001 0.000 0.241 129 D C 0.435 176.839 176.300 0.174 0.000 1.138 129 D CA 0.393 54.461 54.000 0.114 0.000 0.877 129 D CB 1.622 42.544 40.800 0.204 0.000 1.187 129 D HN 0.220 nan 8.370 nan 0.000 0.451 130 V N 4.243 124.211 119.914 0.091 0.000 2.304 130 V HA 0.223 4.343 4.120 0.001 0.000 0.278 130 V C -0.035 176.124 176.094 0.108 0.000 1.018 130 V CA -0.744 61.636 62.300 0.134 0.000 0.814 130 V CB 0.037 31.908 31.823 0.080 0.000 1.021 130 V HN 0.299 nan 8.190 nan 0.000 0.440 131 F N 3.882 123.858 119.950 0.043 0.000 2.382 131 F HA 0.460 4.988 4.527 0.001 0.000 0.331 131 F C 0.176 176.009 175.800 0.055 0.000 1.121 131 F CA -0.512 57.513 58.000 0.041 0.000 1.183 131 F CB 1.259 40.282 39.000 0.039 0.000 1.207 131 F HN 0.302 nan 8.300 nan 0.000 0.555 132 L N 3.996 125.334 121.223 0.192 0.000 2.259 132 L HA 0.414 4.755 4.340 0.001 0.000 0.288 132 L C -0.731 176.263 176.870 0.206 0.000 1.051 132 L CA -0.318 54.621 54.840 0.165 0.000 0.824 132 L CB 0.414 42.516 42.059 0.072 0.000 1.206 132 L HN 0.290 nan 8.230 nan 0.000 0.429 133 V N 4.817 124.860 119.914 0.216 0.000 2.585 133 V HA 0.076 4.197 4.120 0.001 0.000 0.296 133 V C 1.336 177.500 176.094 0.116 0.000 1.035 133 V CA 0.815 63.193 62.300 0.130 0.000 1.084 133 V CB 0.950 32.777 31.823 0.008 0.000 0.953 133 V HN 1.027 nan 8.190 nan 0.000 0.483 134 S N 2.516 118.253 115.700 0.062 0.000 2.404 134 S HA 0.073 4.543 4.470 0.001 0.000 0.223 134 S C 0.337 174.949 174.600 0.019 0.000 1.040 134 S CA 0.405 58.634 58.200 0.049 0.000 0.957 134 S CB 0.038 63.260 63.200 0.035 0.000 0.826 134 S HN 0.926 nan 8.310 nan 0.000 0.491 135 D N -0.783 119.592 120.400 -0.042 0.000 2.599 135 D HA 0.624 5.264 4.640 0.001 0.000 0.252 135 D C -1.488 174.705 176.300 -0.179 0.000 1.232 135 D CA -0.839 53.113 54.000 -0.079 0.000 0.819 135 D CB 1.603 42.382 40.800 -0.035 0.000 1.401 135 D HN 0.098 nan 8.370 nan 0.000 0.429 136 V N -0.143 119.647 119.914 -0.206 0.000 2.876 136 V HA 0.826 4.947 4.120 0.001 0.000 0.312 136 V C -0.912 175.055 176.094 -0.212 0.000 1.085 136 V CA -0.448 61.676 62.300 -0.294 0.000 0.945 136 V CB 1.727 33.240 31.823 -0.516 0.000 1.017 136 V HN 0.945 nan 8.190 nan 0.000 0.428 137 V N 2.414 122.191 119.914 -0.228 0.000 3.130 137 V HA 0.715 4.835 4.120 0.001 0.000 0.310 137 V C -1.166 174.765 176.094 -0.272 0.000 1.158 137 V CA -1.008 61.199 62.300 -0.155 0.000 1.029 137 V CB 1.964 33.767 31.823 -0.034 0.000 1.057 137 V HN 0.665 nan 8.190 nan 0.000 0.436 138 F N 1.278 121.169 119.950 -0.098 0.000 2.422 138 F HA 0.638 5.166 4.527 0.001 0.000 0.333 138 F C 1.124 176.858 175.800 -0.110 0.000 1.095 138 F CA -0.116 57.782 58.000 -0.170 0.000 1.038 138 F CB 1.544 40.427 39.000 -0.196 0.000 1.156 138 F HN 0.901 nan 8.300 nan 0.000 0.483 139 H N -2.024 117.126 119.070 0.133 0.000 2.705 139 H HA 0.176 4.732 4.556 0.001 0.000 0.269 139 H C 0.195 175.561 175.328 0.063 0.000 0.998 139 H CA 0.094 56.183 56.048 0.069 0.000 1.193 139 H CB -0.005 29.776 29.762 0.032 0.000 1.485 139 H HN 0.458 nan 8.280 nan 0.000 0.521 140 D N 0.828 121.174 120.400 -0.091 0.000 2.538 140 D HA 0.074 4.715 4.640 0.001 0.000 0.231 140 D C -0.038 176.218 176.300 -0.074 0.000 1.229 140 D CA -0.549 53.423 54.000 -0.046 0.000 0.828 140 D CB -0.026 40.730 40.800 -0.074 0.000 1.035 140 D HN 0.284 nan 8.370 nan 0.000 0.495 141 R N 0.748 121.192 120.500 -0.093 0.000 2.477 141 R HA 0.406 4.747 4.340 0.001 0.000 0.285 141 R C -0.407 175.852 176.300 -0.068 0.000 1.415 141 R CA -0.491 55.520 56.100 -0.148 0.000 1.446 141 R CB 0.919 31.017 30.300 -0.337 0.000 1.110 141 R HN -0.140 nan 8.270 nan 0.000 0.590 142 R N 2.674 123.155 120.500 -0.033 0.000 2.205 142 R HA 0.310 4.651 4.340 0.001 0.000 0.342 142 R C -0.292 176.004 176.300 -0.007 0.000 1.058 142 R CA -0.096 56.001 56.100 -0.005 0.000 0.904 142 R CB 0.609 30.910 30.300 0.002 0.000 1.089 142 R HN 0.385 nan 8.270 nan 0.000 0.471 143 I N 5.028 125.612 120.570 0.023 0.000 2.428 143 I HA 0.230 4.400 4.170 0.001 0.000 0.279 143 I C -1.866 174.275 176.117 0.041 0.000 1.040 143 I CA -2.148 59.160 61.300 0.015 0.000 1.171 143 I CB 1.767 39.799 38.000 0.052 0.000 1.312 143 I HN 0.301 nan 8.210 nan 0.000 0.470 144 P HA 0.304 nan 4.420 nan 0.000 0.218 144 P C -0.392 176.926 177.300 0.030 0.000 1.793 144 P CA 0.311 63.425 63.100 0.023 0.000 0.941 144 P CB -0.138 31.565 31.700 0.005 0.000 1.919 145 I N 1.176 121.790 120.570 0.074 0.000 2.582 145 I HA 0.369 4.539 4.170 0.001 0.000 0.292 145 I C -2.526 173.696 176.117 0.175 0.000 1.066 145 I CA -3.257 58.112 61.300 0.115 0.000 1.053 145 I CB 2.826 40.901 38.000 0.124 0.000 1.241 145 I HN -0.213 nan 8.210 nan 0.000 0.421 146 P HA 0.163 nan 4.420 nan 0.000 0.268 146 P C 0.392 177.758 177.300 0.110 0.000 1.208 146 P CA 0.115 63.276 63.100 0.102 0.000 0.777 146 P CB 0.415 32.154 31.700 0.064 0.000 0.875 147 M N -0.806 118.830 119.600 0.060 0.000 2.832 147 M HA -0.260 4.220 4.480 0.001 0.000 0.151 147 M C 1.544 177.846 176.300 0.004 0.000 0.691 147 M CA 1.914 57.204 55.300 -0.017 0.000 0.581 147 M CB -2.646 29.878 32.600 -0.125 0.000 2.120 147 M HN 0.302 nan 8.290 nan 0.000 0.260 148 F N 2.156 122.136 119.950 0.049 0.000 2.154 148 F HA -0.265 4.263 4.527 0.001 0.000 0.301 148 F C 2.302 178.183 175.800 0.136 0.000 1.087 148 F CA 2.283 60.338 58.000 0.092 0.000 1.274 148 F CB -0.559 38.462 39.000 0.035 0.000 1.009 148 F HN 0.584 nan 8.300 nan 0.000 0.485 149 D N 0.573 121.130 120.400 0.261 0.000 2.097 149 D HA -0.212 4.428 4.640 0.001 0.000 0.195 149 D C 2.039 178.415 176.300 0.127 0.000 0.989 149 D CA 1.554 55.650 54.000 0.160 0.000 0.827 149 D CB -1.090 39.774 40.800 0.107 0.000 0.966 149 D HN 0.304 nan 8.370 nan 0.000 0.456 150 L N -0.936 120.359 121.223 0.120 0.000 2.056 150 L HA -0.140 4.201 4.340 0.001 0.000 0.207 150 L C 2.709 179.645 176.870 0.110 0.000 1.078 150 L CA 1.196 56.094 54.840 0.096 0.000 0.749 150 L CB -0.689 41.418 42.059 0.080 0.000 0.901 150 L HN 0.023 nan 8.230 nan 0.000 0.433 151 Y N 1.151 121.468 120.300 0.029 0.000 2.097 151 Y HA -0.233 4.318 4.550 0.001 0.000 0.282 151 Y C 2.348 178.251 175.900 0.005 0.000 1.152 151 Y CA 1.638 59.749 58.100 0.019 0.000 1.136 151 Y CB -0.841 37.605 38.460 -0.022 0.000 0.975 151 Y HN 0.064 nan 8.280 nan 0.000 0.498 152 G N 0.021 108.765 108.800 -0.094 0.000 2.491 152 G HA2 -0.306 3.654 3.960 0.001 0.000 0.218 152 G HA3 -0.306 3.654 3.960 0.001 0.000 0.218 152 G C 1.722 176.511 174.900 -0.185 0.000 1.180 152 G CA 1.939 46.901 45.100 -0.230 0.000 0.774 152 G HN 0.406 nan 8.290 nan 0.000 0.562 153 V N 1.502 121.406 119.914 -0.017 0.000 2.392 153 V HA 0.071 4.192 4.120 0.001 0.000 0.249 153 V C 2.328 178.521 176.094 0.165 0.000 1.059 153 V CA 1.422 63.770 62.300 0.079 0.000 1.051 153 V CB -1.299 30.563 31.823 0.064 0.000 0.658 153 V HN 0.964 nan 8.190 nan 0.000 0.455 154 G N 0.995 109.844 108.800 0.081 0.000 2.366 154 G HA2 -0.274 3.686 3.960 0.001 0.000 0.299 154 G HA3 -0.274 3.686 3.960 0.001 0.000 0.299 154 G C -0.093 174.878 174.900 0.118 0.000 1.020 154 G CA 0.549 45.729 45.100 0.134 0.000 1.026 154 G HN 0.586 nan 8.290 nan 0.000 0.512 155 L N 0.024 121.289 121.223 0.069 0.000 2.584 155 L HA 0.566 4.906 4.340 0.001 0.000 0.272 155 L C 0.596 177.490 176.870 0.041 0.000 1.195 155 L CA 0.430 55.288 54.840 0.029 0.000 0.920 155 L CB 0.217 42.290 42.059 0.023 0.000 1.173 155 L HN 0.382 nan 8.230 nan 0.000 0.489 156 R N 3.677 124.187 120.500 0.017 0.000 2.621 156 R HA 0.401 4.742 4.340 0.001 0.000 0.284 156 R C -1.136 175.184 176.300 0.033 0.000 0.998 156 R CA -0.918 55.209 56.100 0.046 0.000 0.895 156 R CB 1.748 32.100 30.300 0.086 0.000 1.195 156 R HN 0.575 nan 8.270 nan 0.000 0.450 157 Q N 1.384 121.219 119.800 0.059 0.000 2.286 157 Q HA 0.328 4.669 4.340 0.001 0.000 0.257 157 Q C -0.162 175.922 176.000 0.140 0.000 0.941 157 Q CA -0.234 55.608 55.803 0.066 0.000 0.912 157 Q CB 1.693 30.459 28.738 0.047 0.000 1.192 157 Q HN 0.675 nan 8.270 nan 0.000 0.410 158 A N 2.680 125.609 122.820 0.180 0.000 2.406 158 A HA 0.188 4.508 4.320 0.001 0.000 0.243 158 A C -0.200 177.520 177.584 0.227 0.000 1.082 158 A CA -0.398 51.830 52.037 0.318 0.000 0.786 158 A CB 0.053 19.300 19.000 0.412 0.000 1.029 158 A HN 0.655 nan 8.150 nan 0.000 0.495 159 F N 1.861 121.863 119.950 0.086 0.000 2.629 159 F HA 0.134 4.662 4.527 0.001 0.000 0.377 159 F C 1.171 176.996 175.800 0.043 0.000 1.101 159 F CA 0.953 58.977 58.000 0.040 0.000 1.301 159 F CB 0.503 39.505 39.000 0.002 0.000 1.062 159 F HN 0.431 nan 8.300 nan 0.000 0.583 160 S N 3.318 118.635 115.700 -0.639 0.000 2.465 160 S HA 0.208 4.678 4.470 0.001 0.000 0.280 160 S C 0.216 174.617 174.600 -0.332 0.000 1.232 160 S CA 0.087 58.034 58.200 -0.421 0.000 1.066 160 S CB -0.382 62.563 63.200 -0.426 0.000 0.929 160 S HN 0.772 nan 8.310 nan 0.000 0.494 161 T N 3.550 118.053 114.554 -0.085 0.000 3.514 161 T HA 0.382 4.732 4.350 0.001 0.000 0.259 161 T C -1.876 172.820 174.700 -0.007 0.000 1.466 161 T CA -1.311 60.798 62.100 0.015 0.000 1.562 161 T CB 1.043 69.965 68.868 0.090 0.000 0.924 161 T HN 0.341 nan 8.240 nan 0.000 0.678 162 P HA -0.090 nan 4.420 nan 0.000 0.216 162 P C 1.180 178.477 177.300 -0.005 0.000 1.153 162 P CA 1.100 64.190 63.100 -0.017 0.000 0.848 162 P CB 0.214 31.905 31.700 -0.016 0.000 0.787 163 N N 0.228 118.963 118.700 0.057 0.000 2.142 163 N HA -0.100 4.640 4.740 0.001 0.000 0.186 163 N C 2.021 177.475 175.510 -0.094 0.000 1.023 163 N CA 0.612 53.734 53.050 0.120 0.000 0.852 163 N CB -1.179 37.499 38.487 0.318 0.000 0.998 163 N HN 0.173 nan 8.380 nan 0.000 0.424 164 L N 0.577 121.608 121.223 -0.320 0.000 2.013 164 L HA -0.170 4.171 4.340 0.001 0.000 0.212 164 L C 2.162 178.754 176.870 -0.464 0.000 1.073 164 L CA 1.217 55.532 54.840 -0.874 0.000 0.753 164 L CB -0.251 41.544 42.059 -0.439 0.000 0.890 164 L HN 0.082 nan 8.230 nan 0.000 0.432 165 L N 0.124 121.213 121.223 -0.223 0.000 2.056 165 L HA -0.218 4.122 4.340 0.001 0.000 0.207 165 L C 2.452 179.248 176.870 -0.124 0.000 1.078 165 L CA 1.837 56.593 54.840 -0.140 0.000 0.749 165 L CB -0.684 41.329 42.059 -0.077 0.000 0.901 165 L HN 0.175 nan 8.230 nan 0.000 0.433 166 K N -0.663 119.677 120.400 -0.100 0.000 2.097 166 K HA -0.229 4.091 4.320 0.001 0.000 0.206 166 K C 2.012 178.572 176.600 -0.067 0.000 1.049 166 K CA 1.572 57.822 56.287 -0.060 0.000 0.933 166 K CB -0.059 32.430 32.500 -0.018 0.000 0.717 166 K HN 0.376 nan 8.250 nan 0.000 0.442 167 E N 0.874 121.000 120.200 -0.124 0.000 2.051 167 E HA -0.090 4.261 4.350 0.001 0.000 0.189 167 E C 1.644 178.179 176.600 -0.108 0.000 0.979 167 E CA 0.995 57.338 56.400 -0.095 0.000 0.803 167 E CB -0.015 29.616 29.700 -0.115 0.000 0.761 167 E HN 0.070 nan 8.360 nan 0.000 0.451 168 L N 1.099 122.215 121.223 -0.179 0.000 2.270 168 L HA 0.155 4.495 4.340 0.001 0.000 0.210 168 L C 0.975 177.789 176.870 -0.094 0.000 1.104 168 L CA 0.992 55.756 54.840 -0.127 0.000 0.804 168 L CB -0.383 41.584 42.059 -0.154 0.000 0.937 168 L HN 0.360 nan 8.230 nan 0.000 0.450 169 N N 0.515 119.155 118.700 -0.100 0.000 2.754 169 N HA -0.198 4.543 4.740 0.001 0.000 0.248 169 N C -0.465 174.979 175.510 -0.110 0.000 1.093 169 N CA -0.192 52.805 53.050 -0.088 0.000 0.699 169 N CB -0.868 37.579 38.487 -0.067 0.000 1.016 169 N HN 0.203 nan 8.380 nan 0.000 0.552 170 L N 1.248 122.400 121.223 -0.120 0.000 2.380 170 L HA 0.222 4.563 4.340 0.001 0.000 0.273 170 L C 1.138 177.871 176.870 -0.228 0.000 1.138 170 L CA -0.082 54.663 54.840 -0.159 0.000 0.832 170 L CB 0.535 42.530 42.059 -0.106 0.000 1.124 170 L HN 0.041 nan 8.230 nan 0.000 0.454 171 K N 3.690 123.834 120.400 -0.428 0.000 2.440 171 K HA 0.244 4.565 4.320 0.001 0.000 0.270 171 K C -0.243 176.110 176.600 -0.411 0.000 0.980 171 K CA 0.193 56.114 56.287 -0.610 0.000 0.953 171 K CB 0.566 32.298 32.500 -1.281 0.000 0.925 171 K HN 0.515 nan 8.250 nan 0.000 0.497 172 I N -2.863 117.672 120.570 -0.060 0.000 2.892 172 I HA 0.844 5.014 4.170 0.001 0.000 0.306 172 I C -0.107 176.239 176.117 0.382 0.000 1.078 172 I CA -0.780 60.645 61.300 0.209 0.000 1.032 172 I CB 2.459 40.511 38.000 0.086 0.000 1.229 172 I HN 0.706 nan 8.210 nan 0.000 0.435 173 G N 2.589 111.559 108.800 0.283 0.000 2.316 173 G HA2 0.263 4.224 3.960 0.001 0.000 0.296 173 G HA3 0.263 4.224 3.960 0.001 0.000 0.296 173 G C -1.930 172.984 174.900 0.023 0.000 1.399 173 G CA -1.175 44.005 45.100 0.134 0.000 0.833 173 G HN 0.940 nan 8.290 nan 0.000 0.565 174 R N -0.378 120.102 120.500 -0.033 0.000 2.438 174 R HA 0.565 4.905 4.340 0.001 0.000 0.287 174 R C -0.563 175.668 176.300 -0.115 0.000 1.077 174 R CA -0.536 55.519 56.100 -0.075 0.000 1.034 174 R CB 0.791 31.049 30.300 -0.070 0.000 0.993 174 R HN 0.510 nan 8.270 nan 0.000 0.459 175 L N 2.788 123.914 121.223 -0.161 0.000 2.307 175 L HA 0.367 4.707 4.340 0.001 0.000 0.282 175 L C -0.802 175.979 176.870 -0.148 0.000 1.051 175 L CA 0.395 55.129 54.840 -0.176 0.000 0.804 175 L CB 1.916 43.818 42.059 -0.262 0.000 1.197 175 L HN 0.603 nan 8.230 nan 0.000 0.431 176 S N 2.569 118.232 115.700 -0.062 0.000 2.596 176 S HA 0.657 5.128 4.470 0.001 0.000 0.318 176 S C -0.546 174.136 174.600 0.137 0.000 1.097 176 S CA -0.434 57.794 58.200 0.048 0.000 1.080 176 S CB 0.644 63.923 63.200 0.132 0.000 0.991 176 S HN 0.793 nan 8.310 nan 0.000 0.471 177 T N 3.468 117.969 114.554 -0.090 0.000 2.902 177 T HA 0.828 5.179 4.350 0.001 0.000 0.283 177 T C 0.195 174.625 174.700 -0.449 0.000 1.009 177 T CA -0.485 61.483 62.100 -0.221 0.000 1.051 177 T CB 1.503 70.104 68.868 -0.446 0.000 0.999 177 T HN 0.869 nan 8.240 nan 0.000 0.474 178 G N 0.412 109.039 108.800 -0.289 0.000 2.547 178 G HA2 0.368 4.329 3.960 0.001 0.000 0.291 178 G HA3 0.368 4.329 3.960 0.001 0.000 0.291 178 G C -0.552 174.314 174.900 -0.058 0.000 1.471 178 G CA -0.636 44.279 45.100 -0.309 0.000 0.798 178 G HN 0.572 nan 8.290 nan 0.000 0.504 179 D N 0.043 120.428 120.400 -0.024 0.000 2.328 179 D HA 0.112 4.752 4.640 0.001 0.000 0.226 179 D C 0.451 176.755 176.300 0.006 0.000 1.066 179 D CA 0.670 54.671 54.000 0.001 0.000 0.861 179 D CB 0.498 41.301 40.800 0.004 0.000 0.912 179 D HN 0.130 nan 8.370 nan 0.000 0.521 180 S N 0.775 116.492 115.700 0.027 0.000 2.454 180 S HA 0.151 4.621 4.470 0.001 0.000 0.306 180 S C 0.809 175.412 174.600 0.005 0.000 1.100 180 S CA -0.652 57.561 58.200 0.022 0.000 1.087 180 S CB 2.478 65.702 63.200 0.041 0.000 1.019 180 S HN 0.052 nan 8.310 nan 0.000 0.480 181 L N 3.185 124.379 121.223 -0.049 0.000 2.093 181 L HA 0.032 4.372 4.340 0.001 0.000 0.208 181 L C 0.823 177.639 176.870 -0.090 0.000 1.085 181 L CA 1.701 56.471 54.840 -0.117 0.000 0.755 181 L CB -0.548 41.408 42.059 -0.171 0.000 0.904 181 L HN 0.759 nan 8.230 nan 0.000 0.435 182 D N -0.583 119.790 120.400 -0.046 0.000 2.440 182 D HA 0.194 4.835 4.640 0.001 0.000 0.269 182 D C -0.092 176.198 176.300 -0.017 0.000 1.249 182 D CA -0.365 53.614 54.000 -0.034 0.000 1.055 182 D CB 0.449 41.238 40.800 -0.018 0.000 1.104 182 D HN 0.176 nan 8.370 nan 0.000 0.561 183 M N 0.651 120.241 119.600 -0.016 0.000 2.165 183 M HA 0.277 4.757 4.480 0.001 0.000 0.283 183 M C -0.883 175.419 176.300 0.004 0.000 0.978 183 M CA -0.460 54.834 55.300 -0.010 0.000 0.948 183 M CB 1.529 34.110 32.600 -0.032 0.000 1.599 183 M HN 0.613 nan 8.290 nan 0.000 0.450 184 S N 2.217 117.928 115.700 0.019 0.000 2.624 184 S HA 0.299 4.769 4.470 0.001 0.000 0.263 184 S C 1.127 175.736 174.600 0.015 0.000 1.287 184 S CA 0.235 58.447 58.200 0.018 0.000 0.990 184 S CB 0.999 64.214 63.200 0.026 0.000 0.950 184 S HN 0.824 nan 8.310 nan 0.000 0.561 185 T N -1.502 113.059 114.554 0.012 0.000 2.821 185 T HA -0.161 4.190 4.350 0.001 0.000 0.267 185 T C 1.750 176.456 174.700 0.010 0.000 1.046 185 T CA 1.448 63.553 62.100 0.009 0.000 1.139 185 T CB -0.614 68.258 68.868 0.006 0.000 0.871 185 T HN 0.627 nan 8.240 nan 0.000 0.454 186 Q N 1.673 121.483 119.800 0.016 0.000 2.084 186 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 186 Q C 1.810 177.831 176.000 0.036 0.000 0.978 186 Q CA 1.867 57.684 55.803 0.023 0.000 0.844 186 Q CB -0.571 28.182 28.738 0.025 0.000 0.898 186 Q HN 0.529 nan 8.270 nan 0.000 0.426 187 D N 0.153 120.583 120.400 0.049 0.000 2.104 187 D HA -0.210 4.431 4.640 0.001 0.000 0.194 187 D C 1.627 177.913 176.300 -0.024 0.000 0.994 187 D CA 1.537 55.576 54.000 0.065 0.000 0.830 187 D CB -0.310 40.536 40.800 0.077 0.000 0.959 187 D HN 0.550 nan 8.370 nan 0.000 0.452 188 E N 0.150 120.334 120.200 -0.026 0.000 2.077 188 E HA -0.157 4.193 4.350 0.001 0.000 0.193 188 E C 1.775 178.346 176.600 -0.047 0.000 0.989 188 E CA 1.448 57.828 56.400 -0.034 0.000 0.800 188 E CB 0.085 29.785 29.700 0.000 0.000 0.746 188 E HN 0.101 nan 8.360 nan 0.000 0.452 189 T N 1.457 115.996 114.554 -0.025 0.000 2.699 189 T HA -0.180 4.170 4.350 0.001 0.000 0.268 189 T C 1.827 176.510 174.700 -0.029 0.000 1.036 189 T CA 1.388 63.473 62.100 -0.025 0.000 1.147 189 T CB -0.165 68.698 68.868 -0.009 0.000 0.862 189 T HN 0.180 nan 8.240 nan 0.000 0.446 190 L N -0.245 120.972 121.223 -0.010 0.000 2.179 190 L HA 0.092 4.432 4.340 0.001 0.000 0.208 190 L C 2.394 179.250 176.870 -0.025 0.000 1.096 190 L CA 0.794 55.638 54.840 0.006 0.000 0.779 190 L CB -0.442 41.654 42.059 0.061 0.000 0.922 190 L HN 0.259 nan 8.230 nan 0.000 0.443 191 I N 0.006 120.533 120.570 -0.072 0.000 2.202 191 I HA -0.306 3.864 4.170 0.001 0.000 0.242 191 I C 2.413 178.396 176.117 -0.223 0.000 1.091 191 I CA 1.480 62.689 61.300 -0.152 0.000 1.368 191 I CB -0.155 37.721 38.000 -0.207 0.000 1.058 191 I HN 0.138 nan 8.210 nan 0.000 0.410 192 I N 0.826 121.269 120.570 -0.212 0.000 2.163 192 I HA -0.328 3.842 4.170 0.001 0.000 0.243 192 I C 2.687 178.716 176.117 -0.147 0.000 1.085 192 I CA 1.654 62.826 61.300 -0.214 0.000 1.347 192 I CB -0.434 37.477 38.000 -0.148 0.000 1.044 192 I HN 0.202 nan 8.210 nan 0.000 0.408 193 A N 0.184 122.946 122.820 -0.096 0.000 2.016 193 A HA -0.103 4.217 4.320 0.001 0.000 0.217 193 A C 1.897 179.445 177.584 -0.060 0.000 1.162 193 A CA 1.210 53.209 52.037 -0.064 0.000 0.662 193 A CB -0.428 18.549 19.000 -0.037 0.000 0.812 193 A HN 0.385 nan 8.150 nan 0.000 0.450 194 N N -0.165 118.496 118.700 -0.065 0.000 2.515 194 N HA -0.044 4.696 4.740 0.001 0.000 0.185 194 N C -0.122 175.338 175.510 -0.084 0.000 1.109 194 N CA 1.061 54.078 53.050 -0.056 0.000 0.903 194 N CB -0.097 38.370 38.487 -0.033 0.000 0.969 194 N HN 0.477 nan 8.380 nan 0.000 0.450 195 D N -0.765 119.561 120.400 -0.123 0.000 2.800 195 D HA -0.177 4.463 4.640 0.001 0.000 0.232 195 D C -0.345 175.867 176.300 -0.147 0.000 1.137 195 D CA 0.648 54.565 54.000 -0.138 0.000 0.718 195 D CB -1.163 39.585 40.800 -0.086 0.000 1.084 195 D HN 0.360 nan 8.370 nan 0.000 0.432 196 A N -0.895 121.814 122.820 -0.184 0.000 2.407 196 A HA 0.484 4.804 4.320 0.001 0.000 0.248 196 A C 1.565 179.049 177.584 -0.167 0.000 1.082 196 A CA 0.730 52.677 52.037 -0.150 0.000 0.785 196 A CB 0.653 19.588 19.000 -0.109 0.000 1.020 196 A HN 0.267 nan 8.150 nan 0.000 0.489 197 T N 1.263 115.766 114.554 -0.086 0.000 3.039 197 T HA 0.251 4.601 4.350 0.001 0.000 0.250 197 T C 0.386 175.093 174.700 0.012 0.000 1.052 197 T CA 0.685 62.758 62.100 -0.045 0.000 1.125 197 T CB -0.246 68.544 68.868 -0.131 0.000 0.908 197 T HN 0.457 nan 8.240 nan 0.000 0.473 198 L N 1.009 122.182 121.223 -0.083 0.000 2.354 198 L HA 0.609 4.950 4.340 0.001 0.000 0.269 198 L C -0.478 176.383 176.870 -0.015 0.000 1.005 198 L CA -1.040 53.726 54.840 -0.124 0.000 0.819 198 L CB 2.205 44.107 42.059 -0.261 0.000 1.311 198 L HN -0.159 nan 8.230 nan 0.000 0.423 199 K N 2.046 122.423 120.400 -0.039 0.000 2.463 199 K HA 0.411 4.731 4.320 0.001 0.000 0.255 199 K C -1.683 174.897 176.600 -0.033 0.000 0.942 199 K CA -0.470 55.813 56.287 -0.008 0.000 0.814 199 K CB 1.636 34.111 32.500 -0.043 0.000 1.122 199 K HN 0.764 nan 8.250 nan 0.000 0.425 200 D N 3.269 123.670 120.400 0.002 0.000 2.837 200 D HA 0.238 4.878 4.640 0.001 0.000 0.294 200 D C 0.076 176.370 176.300 -0.008 0.000 1.158 200 D CA -0.553 53.433 54.000 -0.023 0.000 1.073 200 D CB 0.879 41.663 40.800 -0.027 0.000 1.419 200 D HN 0.531 nan 8.370 nan 0.000 0.584 201 M N -0.863 118.723 119.600 -0.024 0.000 2.414 201 M HA 0.285 4.766 4.480 0.001 0.000 0.357 201 M C -0.183 176.114 176.300 -0.005 0.000 1.059 201 M CA 0.095 55.384 55.300 -0.018 0.000 0.959 201 M CB 0.938 33.522 32.600 -0.027 0.000 1.522 201 M HN 0.313 nan 8.290 nan 0.000 0.551 202 E N -0.852 119.342 120.200 -0.010 0.000 2.652 202 E HA 0.180 4.530 4.350 0.001 0.000 0.197 202 E C 1.762 178.366 176.600 0.006 0.000 0.936 202 E CA 0.551 56.963 56.400 0.020 0.000 1.638 202 E CB -0.269 29.462 29.700 0.051 0.000 1.884 202 E HN 0.311 nan 8.360 nan 0.000 1.005 203 G N 1.577 110.366 108.800 -0.018 0.000 2.574 203 G HA2 -0.362 3.598 3.960 0.001 0.000 0.220 203 G HA3 -0.362 3.598 3.960 0.001 0.000 0.220 203 G C 1.595 176.439 174.900 -0.094 0.000 1.173 203 G CA 1.576 46.680 45.100 0.007 0.000 0.772 203 G HN 0.368 nan 8.290 nan 0.000 0.585 204 A N 0.447 123.015 122.820 -0.420 0.000 2.121 204 A HA 0.444 4.765 4.320 0.001 0.000 0.218 204 A C 2.665 180.067 177.584 -0.303 0.000 1.154 204 A CA 1.969 53.614 52.037 -0.653 0.000 0.679 204 A CB -0.392 17.662 19.000 -1.576 0.000 0.795 204 A HN 0.798 nan 8.150 nan 0.000 0.458 205 A N -0.544 122.237 122.820 -0.064 0.000 1.878 205 A HA 0.137 4.457 4.320 0.001 0.000 0.213 205 A C 2.125 179.862 177.584 0.255 0.000 1.192 205 A CA 1.286 53.488 52.037 0.276 0.000 0.619 205 A CB -0.827 18.325 19.000 0.254 0.000 0.837 205 A HN 0.322 nan 8.150 nan 0.000 0.446 206 V N 0.416 120.443 119.914 0.189 0.000 2.282 206 V HA -0.329 3.791 4.120 0.001 0.000 0.249 206 V C 3.047 179.263 176.094 0.202 0.000 1.057 206 V CA 2.194 64.599 62.300 0.175 0.000 1.032 206 V CB -1.381 30.537 31.823 0.159 0.000 0.645 206 V HN 0.597 nan 8.190 nan 0.000 0.447 207 A N -1.093 121.907 122.820 0.299 0.000 1.933 207 A HA -0.267 4.053 4.320 0.001 0.000 0.218 207 A C 2.159 179.880 177.584 0.227 0.000 1.175 207 A CA 2.064 54.282 52.037 0.302 0.000 0.628 207 A CB -0.770 18.437 19.000 0.345 0.000 0.814 207 A HN 0.671 nan 8.150 nan 0.000 0.444 208 Y N 0.661 121.050 120.300 0.148 0.000 2.145 208 Y HA -0.192 4.358 4.550 0.001 0.000 0.286 208 Y C 2.291 178.270 175.900 0.132 0.000 1.145 208 Y CA 2.061 60.251 58.100 0.150 0.000 1.148 208 Y CB -0.307 38.269 38.460 0.192 0.000 0.981 208 Y HN 0.070 nan 8.280 nan 0.000 0.507 209 V N 0.481 120.490 119.914 0.159 0.000 2.307 209 V HA -0.294 3.826 4.120 0.001 0.000 0.245 209 V C 2.713 178.811 176.094 0.008 0.000 1.045 209 V CA 1.759 64.105 62.300 0.077 0.000 1.024 209 V CB -1.641 30.293 31.823 0.186 0.000 0.651 209 V HN 0.559 nan 8.190 nan 0.000 0.449 210 A N 0.082 122.915 122.820 0.022 0.000 1.908 210 A HA -0.322 3.999 4.320 0.001 0.000 0.218 210 A C 2.078 179.645 177.584 -0.027 0.000 1.181 210 A CA 2.260 54.287 52.037 -0.016 0.000 0.627 210 A CB -0.722 18.264 19.000 -0.022 0.000 0.818 210 A HN 0.575 nan 8.150 nan 0.000 0.445 211 D N -0.483 119.903 120.400 -0.023 0.000 2.097 211 D HA -0.134 4.507 4.640 0.001 0.000 0.195 211 D C 1.743 177.993 176.300 -0.084 0.000 0.989 211 D CA 1.111 55.090 54.000 -0.036 0.000 0.827 211 D CB -0.276 40.510 40.800 -0.023 0.000 0.966 211 D HN 0.185 nan 8.370 nan 0.000 0.456 212 L N -0.013 121.107 121.223 -0.172 0.000 2.043 212 L HA -0.076 4.265 4.340 0.001 0.000 0.212 212 L C 2.027 178.864 176.870 -0.054 0.000 1.075 212 L CA 1.387 56.136 54.840 -0.151 0.000 0.752 212 L CB -0.427 41.502 42.059 -0.216 0.000 0.891 212 L HN 0.177 nan 8.230 nan 0.000 0.432 213 L N -0.761 120.437 121.223 -0.042 0.000 2.700 213 L HA 0.117 4.458 4.340 0.001 0.000 0.234 213 L C 0.299 177.140 176.870 -0.049 0.000 1.156 213 L CA -0.211 54.606 54.840 -0.039 0.000 0.946 213 L CB -0.012 42.012 42.059 -0.058 0.000 1.216 213 L HN 0.075 nan 8.230 nan 0.000 0.493 214 K N 1.105 121.480 120.400 -0.041 0.000 3.257 214 K HA -0.155 4.165 4.320 0.001 0.000 0.270 214 K C -0.514 176.051 176.600 -0.058 0.000 0.984 214 K CA 0.735 57.001 56.287 -0.034 0.000 0.739 214 K CB -1.783 30.703 32.500 -0.023 0.000 1.351 214 K HN 0.228 nan 8.250 nan 0.000 0.463 215 I N 0.796 121.321 120.570 -0.075 0.000 2.378 215 I HA 0.232 4.402 4.170 0.001 0.000 0.291 215 I C -1.976 174.055 176.117 -0.144 0.000 0.992 215 I CA -2.577 58.650 61.300 -0.122 0.000 1.154 215 I CB 1.325 39.249 38.000 -0.128 0.000 1.315 215 I HN -0.200 nan 8.210 nan 0.000 0.448 216 P HA -0.001 nan 4.420 nan 0.000 0.260 216 P C -0.460 176.679 177.300 -0.269 0.000 1.172 216 P CA 0.370 63.245 63.100 -0.375 0.000 0.760 216 P CB 0.645 31.780 31.700 -0.942 0.000 0.773 217 V N 5.447 125.282 119.914 -0.132 0.000 2.656 217 V HA 0.645 4.765 4.120 0.001 0.000 0.307 217 V C -0.505 175.455 176.094 -0.225 0.000 1.051 217 V CA -0.731 61.418 62.300 -0.253 0.000 0.893 217 V CB 2.267 33.902 31.823 -0.313 0.000 0.999 217 V HN 0.376 nan 8.190 nan 0.000 0.426 218 V N 3.449 123.132 119.914 -0.386 0.000 3.001 218 V HA 0.782 4.902 4.120 0.001 0.000 0.314 218 V C -1.288 174.526 176.094 -0.467 0.000 1.099 218 V CA -0.884 61.281 62.300 -0.226 0.000 0.989 218 V CB 2.042 33.855 31.823 -0.017 0.000 1.040 218 V HN 0.699 nan 8.190 nan 0.000 0.434 219 F N 1.799 121.774 119.950 0.042 0.000 2.539 219 F HA 0.743 5.271 4.527 0.001 0.000 0.318 219 F C -0.386 175.460 175.800 0.077 0.000 1.135 219 F CA -0.692 57.338 58.000 0.050 0.000 0.915 219 F CB 2.034 41.057 39.000 0.039 0.000 1.176 219 F HN 0.329 nan 8.300 nan 0.000 0.440 220 L N 5.031 126.399 121.223 0.242 0.000 2.316 220 L HA 0.520 4.860 4.340 0.001 0.000 0.280 220 L C -0.677 176.315 176.870 0.203 0.000 1.006 220 L CA -0.716 54.248 54.840 0.207 0.000 0.836 220 L CB 1.141 43.310 42.059 0.183 0.000 1.221 220 L HN 0.425 nan 8.230 nan 0.000 0.418 221 K N 3.389 123.913 120.400 0.206 0.000 2.450 221 K HA 0.659 4.979 4.320 0.001 0.000 0.257 221 K C -0.658 176.049 176.600 0.178 0.000 0.953 221 K CA -0.372 56.014 56.287 0.165 0.000 0.844 221 K CB 2.473 35.040 32.500 0.112 0.000 1.103 221 K HN 0.548 nan 8.250 nan 0.000 0.429 222 A N 2.851 125.757 122.820 0.143 0.000 2.276 222 A HA 0.456 4.777 4.320 0.001 0.000 0.316 222 A C -0.134 177.519 177.584 0.116 0.000 1.229 222 A CA -0.701 51.420 52.037 0.139 0.000 0.851 222 A CB 0.640 19.705 19.000 0.107 0.000 1.165 222 A HN 0.388 nan 8.150 nan 0.000 0.513 223 V N 3.653 123.641 119.914 0.124 0.000 2.405 223 V HA 0.170 4.291 4.120 0.001 0.000 0.264 223 V C 1.460 177.598 176.094 0.073 0.000 1.048 223 V CA 0.835 63.183 62.300 0.080 0.000 0.966 223 V CB 0.314 32.191 31.823 0.090 0.000 1.015 223 V HN 1.086 nan 8.190 nan 0.000 0.477 224 T N -0.225 114.379 114.554 0.084 0.000 3.037 224 T HA 0.145 4.495 4.350 0.001 0.000 0.252 224 T C 0.285 175.034 174.700 0.081 0.000 1.073 224 T CA 0.254 62.418 62.100 0.106 0.000 1.091 224 T CB 0.098 69.106 68.868 0.233 0.000 0.935 224 T HN 0.785 nan 8.240 nan 0.000 0.488 225 D N 0.525 120.949 120.400 0.040 0.000 2.717 225 D HA 0.256 4.896 4.640 0.001 0.000 0.223 225 D C -1.248 175.004 176.300 -0.079 0.000 1.240 225 D CA -0.802 53.199 54.000 0.000 0.000 0.801 225 D CB 1.467 42.285 40.800 0.030 0.000 1.556 225 D HN 0.156 nan 8.370 nan 0.000 0.462 226 L N 1.824 122.994 121.223 -0.089 0.000 2.261 226 L HA 0.205 4.545 4.340 0.001 0.000 0.289 226 L C 1.608 178.348 176.870 -0.216 0.000 1.059 226 L CA -0.819 53.931 54.840 -0.150 0.000 0.816 226 L CB 1.639 43.650 42.059 -0.079 0.000 1.191 226 L HN 0.304 nan 8.230 nan 0.000 0.431 227 V N 1.451 121.111 119.914 -0.423 0.000 2.594 227 V HA -0.192 3.929 4.120 0.001 0.000 0.253 227 V C 1.401 177.338 176.094 -0.261 0.000 1.069 227 V CA 1.892 63.916 62.300 -0.460 0.000 1.082 227 V CB -0.581 30.702 31.823 -0.901 0.000 0.680 227 V HN 0.977 nan 8.190 nan 0.000 0.469 228 D N -0.665 119.619 120.400 -0.193 0.000 2.501 228 D HA 0.229 4.869 4.640 0.001 0.000 0.226 228 D C 0.756 177.053 176.300 -0.006 0.000 1.198 228 D CA 0.392 54.393 54.000 0.000 0.000 0.830 228 D CB 0.130 41.034 40.800 0.172 0.000 1.014 228 D HN 0.291 nan 8.370 nan 0.000 0.496 229 G N 0.636 109.411 108.800 -0.041 0.000 2.606 229 G HA2 0.317 4.278 3.960 0.001 0.000 0.262 229 G HA3 0.317 4.278 3.960 0.001 0.000 0.262 229 G C 0.315 175.205 174.900 -0.016 0.000 1.394 229 G CA -0.163 44.924 45.100 -0.021 0.000 1.044 229 G HN 0.131 nan 8.290 nan 0.000 0.553 230 D N -1.337 119.057 120.400 -0.011 0.000 2.398 230 D HA 0.090 4.731 4.640 0.001 0.000 0.210 230 D C 0.307 176.603 176.300 -0.006 0.000 1.094 230 D CA 0.078 54.075 54.000 -0.006 0.000 0.839 230 D CB 0.298 41.098 40.800 -0.001 0.000 0.963 230 D HN 0.165 nan 8.370 nan 0.000 0.506 231 K N 1.308 121.702 120.400 -0.010 0.000 2.159 231 K HA 0.434 4.755 4.320 0.001 0.000 0.266 231 K C -2.568 174.028 176.600 -0.006 0.000 0.975 231 K CA -1.811 54.474 56.287 -0.005 0.000 0.865 231 K CB 1.415 33.914 32.500 -0.001 0.000 1.087 231 K HN -0.094 nan 8.250 nan 0.000 0.446 232 P HA -0.026 nan 4.420 nan 0.000 0.265 232 P C 0.342 177.648 177.300 0.011 0.000 1.193 232 P CA 0.191 63.293 63.100 0.003 0.000 0.765 232 P CB 0.605 32.311 31.700 0.010 0.000 0.823 233 T N 2.214 116.767 114.554 -0.001 0.000 2.622 233 T HA -0.230 4.120 4.350 0.001 0.000 0.266 233 T C 1.765 176.501 174.700 0.060 0.000 1.047 233 T CA 2.047 64.146 62.100 -0.002 0.000 1.159 233 T CB -0.659 68.180 68.868 -0.048 0.000 0.863 233 T HN 0.478 nan 8.240 nan 0.000 0.422 234 A N 1.151 124.009 122.820 0.064 0.000 1.908 234 A HA -0.175 4.145 4.320 0.001 0.000 0.218 234 A C 2.224 179.915 177.584 0.178 0.000 1.181 234 A CA 2.133 54.257 52.037 0.146 0.000 0.627 234 A CB -0.734 18.323 19.000 0.096 0.000 0.818 234 A HN 0.667 nan 8.150 nan 0.000 0.445 235 E N -0.368 119.888 120.200 0.093 0.000 2.058 235 E HA -0.279 4.072 4.350 0.001 0.000 0.194 235 E C 2.039 178.672 176.600 0.055 0.000 0.997 235 E CA 1.560 57.995 56.400 0.059 0.000 0.801 235 E CB -0.195 29.525 29.700 0.033 0.000 0.746 235 E HN 0.754 nan 8.360 nan 0.000 0.450 236 E N -0.578 119.662 120.200 0.066 0.000 2.106 236 E HA -0.199 4.151 4.350 0.001 0.000 0.192 236 E C 1.886 178.536 176.600 0.083 0.000 0.984 236 E CA 1.075 57.507 56.400 0.054 0.000 0.806 236 E CB -0.291 29.433 29.700 0.039 0.000 0.750 236 E HN 0.356 nan 8.360 nan 0.000 0.458 237 F N 1.106 121.042 119.950 -0.023 0.000 2.102 237 F HA -0.148 4.380 4.527 0.001 0.000 0.298 237 F C 1.705 177.498 175.800 -0.011 0.000 1.105 237 F CA 1.454 59.443 58.000 -0.019 0.000 1.239 237 F CB -0.277 38.711 39.000 -0.020 0.000 0.991 237 F HN -0.001 nan 8.300 nan 0.000 0.474 238 L N 0.120 121.192 121.223 -0.252 0.000 2.141 238 L HA -0.181 4.159 4.340 0.001 0.000 0.209 238 L C 2.661 179.404 176.870 -0.212 0.000 1.094 238 L CA 1.552 56.183 54.840 -0.348 0.000 0.763 238 L CB -0.894 41.082 42.059 -0.138 0.000 0.908 238 L HN 0.317 nan 8.230 nan 0.000 0.437 239 Q N 0.208 119.942 119.800 -0.110 0.000 2.167 239 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 239 Q C 1.352 177.304 176.000 -0.080 0.000 0.970 239 Q CA 1.254 57.014 55.803 -0.072 0.000 0.855 239 Q CB 0.208 28.926 28.738 -0.033 0.000 0.911 239 Q HN 0.502 nan 8.270 nan 0.000 0.438 240 N N 0.125 118.770 118.700 -0.092 0.000 2.236 240 N HA -0.021 4.719 4.740 0.001 0.000 0.196 240 N C 1.416 176.867 175.510 -0.098 0.000 1.114 240 N CA 0.027 53.037 53.050 -0.067 0.000 0.859 240 N CB 0.350 38.824 38.487 -0.021 0.000 0.982 240 N HN 0.188 nan 8.380 nan 0.000 0.493 241 L N 1.347 122.453 121.223 -0.195 0.000 2.042 241 L HA -0.103 4.237 4.340 0.001 0.000 0.210 241 L C 1.885 178.681 176.870 -0.123 0.000 1.076 241 L CA 1.833 56.536 54.840 -0.228 0.000 0.749 241 L CB -1.007 40.798 42.059 -0.425 0.000 0.893 241 L HN 0.012 nan 8.230 nan 0.000 0.432 242 T N -1.302 113.188 114.554 -0.107 0.000 2.668 242 T HA -0.135 4.215 4.350 0.001 0.000 0.262 242 T C 1.945 176.615 174.700 -0.051 0.000 1.045 242 T CA 1.666 63.722 62.100 -0.072 0.000 1.152 242 T CB -0.430 68.399 68.868 -0.065 0.000 0.864 242 T HN 0.178 nan 8.240 nan 0.000 0.419 243 V N 1.420 121.308 119.914 -0.044 0.000 2.343 243 V HA -0.136 3.985 4.120 0.001 0.000 0.247 243 V C 2.664 178.747 176.094 -0.019 0.000 1.051 243 V CA 1.348 63.630 62.300 -0.029 0.000 1.036 243 V CB -0.643 31.166 31.823 -0.024 0.000 0.654 243 V HN 0.307 nan 8.190 nan 0.000 0.451 244 V N -0.407 119.498 119.914 -0.015 0.000 2.515 244 V HA -0.219 3.902 4.120 0.001 0.000 0.250 244 V C 2.512 178.612 176.094 0.009 0.000 1.058 244 V CA 2.294 64.597 62.300 0.007 0.000 1.064 244 V CB -0.867 30.969 31.823 0.022 0.000 0.675 244 V HN 0.605 nan 8.190 nan 0.000 0.461 245 T N 0.597 115.146 114.554 -0.008 0.000 2.746 245 T HA -0.176 4.174 4.350 0.001 0.000 0.267 245 T C 2.115 176.805 174.700 -0.017 0.000 1.039 245 T CA 1.661 63.755 62.100 -0.010 0.000 1.142 245 T CB -0.386 68.466 68.868 -0.027 0.000 0.866 245 T HN 0.578 nan 8.240 nan 0.000 0.444 246 A N 1.569 124.375 122.820 -0.024 0.000 1.883 246 A HA 0.073 4.393 4.320 0.001 0.000 0.217 246 A C 2.675 180.250 177.584 -0.015 0.000 1.186 246 A CA 2.002 54.023 52.037 -0.028 0.000 0.624 246 A CB -1.228 17.754 19.000 -0.030 0.000 0.822 246 A HN 0.514 nan 8.150 nan 0.000 0.444 247 A N -0.520 122.298 122.820 -0.003 0.000 1.908 247 A HA -0.109 4.211 4.320 0.001 0.000 0.218 247 A C 2.156 179.753 177.584 0.020 0.000 1.181 247 A CA 1.888 53.931 52.037 0.009 0.000 0.627 247 A CB -0.677 18.334 19.000 0.018 0.000 0.818 247 A HN 0.791 nan 8.150 nan 0.000 0.445 248 L N 0.045 121.283 121.223 0.026 0.000 2.046 248 L HA -0.166 4.174 4.340 0.001 0.000 0.208 248 L C 2.351 179.236 176.870 0.024 0.000 1.077 248 L CA 2.688 57.552 54.840 0.040 0.000 0.747 248 L CB -0.579 41.508 42.059 0.046 0.000 0.896 248 L HN 0.558 nan 8.230 nan 0.000 0.432 249 E N -0.226 119.969 120.200 -0.008 0.000 2.077 249 E HA -0.180 4.171 4.350 0.001 0.000 0.193 249 E C 2.044 178.645 176.600 0.002 0.000 0.989 249 E CA 1.305 57.689 56.400 -0.027 0.000 0.800 249 E CB -0.484 29.180 29.700 -0.060 0.000 0.746 249 E HN 0.586 nan 8.360 nan 0.000 0.452 250 G N 0.254 109.055 108.800 0.001 0.000 2.459 250 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 250 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 250 G C 1.714 176.639 174.900 0.041 0.000 1.183 250 G CA 1.619 46.725 45.100 0.010 0.000 0.776 250 G HN 0.336 nan 8.290 nan 0.000 0.552 251 T N 1.572 116.155 114.554 0.048 0.000 2.777 251 T HA 0.066 4.416 4.350 0.001 0.000 0.266 251 T C 2.824 177.589 174.700 0.108 0.000 1.040 251 T CA 1.501 63.639 62.100 0.065 0.000 1.141 251 T CB -0.389 68.514 68.868 0.058 0.000 0.868 251 T HN 0.382 nan 8.240 nan 0.000 0.444 252 A N 1.447 124.344 122.820 0.128 0.000 1.877 252 A HA -0.148 4.173 4.320 0.001 0.000 0.216 252 A C 2.552 180.282 177.584 0.243 0.000 1.186 252 A CA 2.190 54.353 52.037 0.209 0.000 0.620 252 A CB -1.412 17.668 19.000 0.133 0.000 0.822 252 A HN 0.462 nan 8.150 nan 0.000 0.443 253 T N 0.226 114.917 114.554 0.229 0.000 2.624 253 T HA -0.216 4.135 4.350 0.001 0.000 0.268 253 T C 1.910 176.781 174.700 0.285 0.000 1.041 253 T CA 2.006 64.319 62.100 0.356 0.000 1.159 253 T CB -0.296 68.672 68.868 0.167 0.000 0.863 253 T HN 0.571 nan 8.240 nan 0.000 0.434 254 K N 0.366 120.876 120.400 0.183 0.000 2.147 254 K HA -0.019 4.302 4.320 0.001 0.000 0.205 254 K C 2.319 179.030 176.600 0.186 0.000 1.049 254 K CA 0.736 57.122 56.287 0.164 0.000 0.936 254 K CB -0.342 32.220 32.500 0.102 0.000 0.722 254 K HN 0.167 nan 8.250 nan 0.000 0.446 255 V N 1.511 121.526 119.914 0.169 0.000 2.295 255 V HA -0.245 3.875 4.120 0.001 0.000 0.246 255 V C 2.104 178.314 176.094 0.194 0.000 1.049 255 V CA 1.656 64.056 62.300 0.167 0.000 1.024 255 V CB -0.315 31.590 31.823 0.136 0.000 0.648 255 V HN 0.210 nan 8.190 nan 0.000 0.447 256 I N 0.547 121.214 120.570 0.163 0.000 2.286 256 I HA -0.200 3.971 4.170 0.001 0.000 0.248 256 I C 2.234 178.425 176.117 0.122 0.000 1.115 256 I CA 1.347 62.687 61.300 0.066 0.000 1.392 256 I CB -0.504 37.400 38.000 -0.161 0.000 1.065 256 I HN 0.311 nan 8.210 nan 0.000 0.418 257 N N 0.025 118.848 118.700 0.205 0.000 2.188 257 N HA -0.169 4.571 4.740 0.001 0.000 0.184 257 N C 1.785 177.412 175.510 0.196 0.000 1.018 257 N CA 1.154 54.346 53.050 0.237 0.000 0.858 257 N CB -0.381 38.262 38.487 0.261 0.000 0.989 257 N HN 0.289 nan 8.380 nan 0.000 0.426 258 F N 1.710 121.707 119.950 0.078 0.000 2.084 258 F HA 0.035 4.563 4.527 0.001 0.000 0.296 258 F C 2.190 178.014 175.800 0.040 0.000 1.111 258 F CA 0.923 58.956 58.000 0.055 0.000 1.224 258 F CB -0.323 38.707 39.000 0.050 0.000 0.991 258 F HN -0.105 nan 8.300 nan 0.000 0.471 259 I N 0.373 121.047 120.570 0.174 0.000 2.194 259 I HA -0.352 3.818 4.170 0.001 0.000 0.246 259 I C 0.567 176.657 176.117 -0.045 0.000 1.093 259 I CA 1.110 62.441 61.300 0.052 0.000 1.355 259 I CB -0.866 37.168 38.000 0.056 0.000 1.046 259 I HN 0.133 nan 8.210 nan 0.000 0.413 260 N N 1.069 119.760 118.700 -0.016 0.000 2.315 260 N HA 0.016 4.756 4.740 0.001 0.000 0.270 260 N C 0.760 176.225 175.510 -0.075 0.000 1.329 260 N CA 1.372 54.407 53.050 -0.026 0.000 0.860 260 N CB 0.356 38.855 38.487 0.020 0.000 1.095 260 N HN 0.444 nan 8.380 nan 0.000 0.487 261 G N 2.442 111.201 108.800 -0.068 0.000 2.176 261 G HA2 -0.283 3.678 3.960 0.001 0.000 0.253 261 G HA3 -0.283 3.678 3.960 0.001 0.000 0.253 261 G C 0.142 174.991 174.900 -0.085 0.000 0.979 261 G CA 0.023 45.079 45.100 -0.074 0.000 0.641 261 G HN 0.650 nan 8.290 nan 0.000 0.530 262 R N 0.341 120.782 120.500 -0.099 0.000 2.474 262 R HA 0.511 4.852 4.340 0.001 0.000 0.295 262 R C -0.104 176.171 176.300 -0.043 0.000 0.980 262 R CA -0.797 55.249 56.100 -0.089 0.000 0.934 262 R CB 0.557 30.774 30.300 -0.139 0.000 1.101 262 R HN 0.225 nan 8.270 nan 0.000 0.469 263 N N 1.119 119.807 118.700 -0.021 0.000 2.399 263 N HA 0.056 4.796 4.740 0.001 0.000 0.250 263 N C 1.184 176.718 175.510 0.040 0.000 1.272 263 N CA -0.191 52.859 53.050 0.001 0.000 0.928 263 N CB 0.495 38.986 38.487 0.008 0.000 1.158 263 N HN 0.454 nan 8.380 nan 0.000 0.463 264 L N -0.162 121.092 121.223 0.051 0.000 2.081 264 L HA -0.235 4.106 4.340 0.001 0.000 0.212 264 L C 2.280 179.308 176.870 0.263 0.000 1.080 264 L CA 1.298 56.224 54.840 0.144 0.000 0.754 264 L CB -0.460 41.647 42.059 0.079 0.000 0.893 264 L HN 0.619 nan 8.230 nan 0.000 0.433 265 S N -0.578 115.217 115.700 0.159 0.000 2.419 265 S HA -0.201 4.269 4.470 0.001 0.000 0.233 265 S C 1.406 176.058 174.600 0.086 0.000 1.016 265 S CA 1.675 59.944 58.200 0.114 0.000 0.974 265 S CB -0.182 63.059 63.200 0.068 0.000 0.786 265 S HN 0.410 nan 8.310 nan 0.000 0.492 266 D N -0.095 120.354 120.400 0.082 0.000 2.350 266 D HA 0.467 5.108 4.640 0.001 0.000 0.213 266 D C -0.092 176.286 176.300 0.130 0.000 1.031 266 D CA 0.174 54.215 54.000 0.068 0.000 0.861 266 D CB 0.387 41.194 40.800 0.011 0.000 0.926 266 D HN 0.259 nan 8.370 nan 0.000 0.520 267 L N 0.000 121.334 121.223 0.185 0.000 2.949 267 L HA 0.000 4.340 4.340 0.001 0.000 0.249 267 L CA 0.000 55.009 54.840 0.282 0.000 0.813 267 L CB 0.000 42.292 42.059 0.388 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502