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 3dt6_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDSLVQLMHQ DATA SEQUENCE SEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGTN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYL HLSRLGYTPV DATA SEQUENCE CRALHSLLLR LL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.562 176.600 -0.063 0.000 1.382 5 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 5 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 6 N N 2.382 121.039 118.700 -0.071 0.000 2.416 6 N HA 0.160 4.900 4.740 0.000 0.000 0.265 6 N C -1.469 173.949 175.510 -0.153 0.000 1.195 6 N CA -0.967 52.014 53.050 -0.115 0.000 0.943 6 N CB 1.168 39.602 38.487 -0.089 0.000 1.115 6 N HN 0.299 nan 8.380 nan 0.000 0.481 7 P HA -0.124 nan 4.420 nan 0.000 0.222 7 P C 0.761 177.912 177.300 -0.249 0.000 1.147 7 P CA 0.798 63.751 63.100 -0.244 0.000 0.790 7 P CB 0.154 31.668 31.700 -0.310 0.000 0.780 8 A N 0.796 123.406 122.820 -0.349 0.000 2.067 8 A HA -0.069 4.251 4.320 0.000 0.000 0.219 8 A C 2.085 179.646 177.584 -0.038 0.000 1.158 8 A CA 1.799 53.771 52.037 -0.108 0.000 0.661 8 A CB -0.987 17.992 19.000 -0.035 0.000 0.801 8 A HN 0.399 nan 8.150 nan 0.000 0.452 9 S N -1.704 113.965 115.700 -0.052 0.000 2.650 9 S HA 0.262 4.732 4.470 0.000 0.000 0.240 9 S C 0.255 174.855 174.600 -0.001 0.000 1.007 9 S CA -0.321 57.872 58.200 -0.011 0.000 0.984 9 S CB -0.181 63.013 63.200 -0.009 0.000 0.910 9 S HN 0.408 nan 8.310 nan 0.000 0.509 10 K N 3.623 124.015 120.400 -0.014 0.000 2.268 10 K HA 0.344 4.665 4.320 0.000 0.000 0.276 10 K C -2.747 173.880 176.600 0.045 0.000 1.080 10 K CA -2.325 53.968 56.287 0.010 0.000 0.910 10 K CB 0.738 33.231 32.500 -0.013 0.000 1.163 10 K HN 0.110 nan 8.250 nan 0.000 0.465 11 P HA -0.027 nan 4.420 nan 0.000 0.263 11 P C -0.755 176.705 177.300 0.268 0.000 1.195 11 P CA 0.119 63.353 63.100 0.223 0.000 0.762 11 P CB 1.059 32.904 31.700 0.241 0.000 0.799 12 T N 3.714 118.377 114.554 0.181 0.000 3.041 12 T HA 0.490 4.840 4.350 0.000 0.000 0.321 12 T C -3.039 171.416 174.700 -0.409 0.000 1.184 12 T CA -2.009 60.028 62.100 -0.106 0.000 1.050 12 T CB 1.780 70.589 68.868 -0.099 0.000 1.159 12 T HN 0.157 nan 8.240 nan 0.000 0.469 13 P HA 0.381 nan 4.420 nan 0.000 0.276 13 P C -0.536 176.119 177.300 -1.074 0.000 1.261 13 P CA -0.408 61.881 63.100 -1.352 0.000 0.800 13 P CB 0.680 31.346 31.700 -1.724 0.000 1.066 14 V N 0.587 119.369 119.914 -1.887 0.000 2.470 14 V HA 0.262 4.382 4.120 0.000 0.000 0.276 14 V C 1.193 176.772 176.094 -0.858 0.000 1.040 14 V CA 0.231 61.666 62.300 -1.442 0.000 1.008 14 V CB -0.266 30.335 31.823 -2.038 0.000 0.990 14 V HN 0.752 nan 8.190 nan 0.000 0.477 15 Q N 3.016 122.512 119.800 -0.507 0.000 2.313 15 Q HA 0.168 4.508 4.340 0.000 0.000 0.266 15 Q C 0.067 175.918 176.000 -0.248 0.000 0.989 15 Q CA -0.392 55.222 55.803 -0.315 0.000 0.890 15 Q CB 0.357 28.969 28.738 -0.210 0.000 1.200 15 Q HN 0.851 nan 8.270 nan 0.000 0.396 16 D N 2.073 122.370 120.400 -0.171 0.000 2.374 16 D HA 0.218 4.858 4.640 0.000 0.000 0.240 16 D C 0.649 176.900 176.300 -0.082 0.000 1.229 16 D CA 0.112 54.046 54.000 -0.109 0.000 0.895 16 D CB 0.849 41.614 40.800 -0.059 0.000 1.046 16 D HN 0.526 nan 8.370 nan 0.000 0.498 17 V N 0.991 120.857 119.914 -0.080 0.000 3.376 17 V HA 0.203 4.323 4.120 0.000 0.000 0.313 17 V C 1.111 177.179 176.094 -0.043 0.000 1.393 17 V CA 0.220 62.485 62.300 -0.059 0.000 1.125 17 V CB -0.164 31.622 31.823 -0.062 0.000 1.037 17 V HN 0.398 nan 8.190 nan 0.000 0.440 18 Q N 1.276 121.053 119.800 -0.038 0.000 2.462 18 Q HA 0.473 4.813 4.340 0.000 0.000 0.224 18 Q C 1.788 177.777 176.000 -0.018 0.000 0.911 18 Q CA 0.882 56.670 55.803 -0.025 0.000 0.925 18 Q CB 0.823 29.549 28.738 -0.021 0.000 1.063 18 Q HN 0.767 nan 8.270 nan 0.000 0.572 19 G N 1.758 110.547 108.800 -0.017 0.000 2.296 19 G HA2 -0.200 3.760 3.960 0.000 0.000 0.188 19 G HA3 -0.200 3.760 3.960 0.000 0.000 0.188 19 G C 0.391 175.288 174.900 -0.004 0.000 1.000 19 G CA 0.390 45.483 45.100 -0.011 0.000 0.672 19 G HN 0.419 nan 8.290 nan 0.000 0.483 20 D N 0.646 121.045 120.400 -0.002 0.000 2.350 20 D HA 0.368 5.008 4.640 0.000 0.000 0.213 20 D C 1.834 178.139 176.300 0.007 0.000 1.031 20 D CA 0.805 54.806 54.000 0.002 0.000 0.861 20 D CB -0.604 40.196 40.800 0.000 0.000 0.926 20 D HN 1.532 nan 8.370 nan 0.000 0.520 21 G N 1.843 110.650 108.800 0.011 0.000 2.225 21 G HA2 -0.437 3.524 3.960 0.000 0.000 0.267 21 G HA3 -0.437 3.524 3.960 0.000 0.000 0.267 21 G C 1.103 176.017 174.900 0.025 0.000 1.024 21 G CA 0.699 45.813 45.100 0.023 0.000 0.784 21 G HN 0.631 nan 8.290 nan 0.000 0.507 22 R N -1.501 119.015 120.500 0.028 0.000 2.115 22 R HA -0.030 4.310 4.340 0.000 0.000 0.226 22 R C 2.076 178.377 176.300 0.002 0.000 1.100 22 R CA 1.224 57.326 56.100 0.003 0.000 0.980 22 R CB -0.414 29.889 30.300 0.004 0.000 0.875 22 R HN 0.530 nan 8.270 nan 0.000 0.445 23 W N 1.677 122.905 121.300 -0.121 0.000 2.354 23 W HA -0.151 4.509 4.660 0.001 0.000 0.315 23 W C 2.231 178.649 176.519 -0.168 0.000 1.206 23 W CA 1.685 58.946 57.345 -0.140 0.000 1.290 23 W CB -0.179 29.183 29.460 -0.162 0.000 1.152 23 W HN 0.049 nan 8.180 nan 0.000 0.489 24 M N 0.381 120.044 119.600 0.104 0.000 2.213 24 M HA -0.152 4.328 4.480 0.000 0.000 0.263 24 M C 2.119 178.166 176.300 -0.421 0.000 1.062 24 M CA 2.039 57.251 55.300 -0.148 0.000 1.105 24 M CB -0.780 31.792 32.600 -0.046 0.000 1.385 24 M HN -0.126 nan 8.290 nan 0.000 0.417 25 S N 0.205 115.768 115.700 -0.228 0.000 2.356 25 S HA -0.105 4.365 4.470 0.000 0.000 0.223 25 S C 1.839 176.230 174.600 -0.349 0.000 1.032 25 S CA 1.418 59.503 58.200 -0.192 0.000 1.005 25 S CB -0.493 62.644 63.200 -0.105 0.000 0.867 25 S HN 0.521 nan 8.310 nan 0.000 0.449 26 L N 0.508 121.442 121.223 -0.481 0.000 2.017 26 L HA -0.181 4.159 4.340 0.000 0.000 0.208 26 L C 2.536 178.693 176.870 -1.189 0.000 1.073 26 L CA 1.863 56.200 54.840 -0.837 0.000 0.745 26 L CB -0.740 40.861 42.059 -0.764 0.000 0.894 26 L HN 0.400 nan 8.230 nan 0.000 0.432 27 H N -0.249 118.244 119.070 -0.962 0.000 2.319 27 H HA -0.236 4.320 4.556 0.000 0.000 0.297 27 H C 2.217 177.309 175.328 -0.394 0.000 1.097 27 H CA 2.308 57.938 56.048 -0.697 0.000 1.285 27 H CB -0.332 29.057 29.762 -0.621 0.000 1.368 27 H HN 0.411 nan 8.280 nan 0.000 0.495 28 H N -0.758 117.997 119.070 -0.524 0.000 2.387 28 H HA -0.079 4.477 4.556 0.000 0.000 0.299 28 H C 2.560 177.675 175.328 -0.354 0.000 1.090 28 H CA 0.787 56.582 56.048 -0.422 0.000 1.332 28 H CB 0.116 29.746 29.762 -0.221 0.000 1.386 28 H HN 0.279 nan 8.280 nan 0.000 0.516 29 R N 0.488 120.820 120.500 -0.281 0.000 2.073 29 R HA -0.150 4.190 4.340 0.000 0.000 0.234 29 R C 1.580 177.816 176.300 -0.107 0.000 1.134 29 R CA 1.537 57.507 56.100 -0.217 0.000 0.952 29 R CB -0.101 30.028 30.300 -0.285 0.000 0.850 29 R HN 0.160 nan 8.270 nan 0.000 0.433 30 F N 0.317 120.071 119.950 -0.328 0.000 2.102 30 F HA -0.145 4.382 4.527 0.000 0.000 0.298 30 F C 2.410 177.911 175.800 -0.498 0.000 1.105 30 F CA 0.606 58.225 58.000 -0.635 0.000 1.239 30 F CB -1.204 37.062 39.000 -1.224 0.000 0.991 30 F HN -0.160 nan 8.300 nan 0.000 0.474 31 V N 0.599 120.362 119.914 -0.251 0.000 2.250 31 V HA -0.366 3.754 4.120 0.000 0.000 0.250 31 V C 2.704 178.782 176.094 -0.028 0.000 1.060 31 V CA 2.112 64.317 62.300 -0.159 0.000 1.030 31 V CB -1.584 30.097 31.823 -0.236 0.000 0.643 31 V HN 0.372 nan 8.190 nan 0.000 0.445 32 A N -0.367 122.432 122.820 -0.036 0.000 1.940 32 A HA -0.265 4.055 4.320 0.000 0.000 0.219 32 A C 1.994 179.619 177.584 0.068 0.000 1.176 32 A CA 2.057 54.099 52.037 0.008 0.000 0.631 32 A CB -0.639 18.352 19.000 -0.014 0.000 0.814 32 A HN 0.576 nan 8.150 nan 0.000 0.446 33 D N -0.159 120.313 120.400 0.120 0.000 2.097 33 D HA -0.087 4.553 4.640 0.000 0.000 0.195 33 D C 2.292 178.729 176.300 0.229 0.000 0.989 33 D CA 1.647 55.771 54.000 0.207 0.000 0.827 33 D CB -0.438 40.578 40.800 0.360 0.000 0.966 33 D HN 0.364 nan 8.370 nan 0.000 0.456 34 S N 0.161 116.024 115.700 0.272 0.000 2.368 34 S HA -0.163 4.307 4.470 0.000 0.000 0.225 34 S C 1.793 176.520 174.600 0.211 0.000 1.030 34 S CA 0.982 59.343 58.200 0.267 0.000 0.999 34 S CB -0.046 63.315 63.200 0.268 0.000 0.844 34 S HN 0.259 nan 8.310 nan 0.000 0.459 35 K N 1.099 121.607 120.400 0.180 0.000 2.097 35 K HA -0.143 4.177 4.320 0.000 0.000 0.206 35 K C 1.743 178.355 176.600 0.020 0.000 1.049 35 K CA 1.729 58.079 56.287 0.105 0.000 0.933 35 K CB -0.261 32.265 32.500 0.043 0.000 0.717 35 K HN 0.495 nan 8.250 nan 0.000 0.442 36 D N -0.717 119.715 120.400 0.054 0.000 2.392 36 D HA 0.114 4.755 4.640 0.000 0.000 0.206 36 D C 0.840 177.175 176.300 0.058 0.000 1.046 36 D CA 0.872 54.894 54.000 0.037 0.000 0.865 36 D CB 0.098 40.920 40.800 0.038 0.000 0.969 36 D HN 0.388 nan 8.370 nan 0.000 0.509 37 K N 0.053 120.508 120.400 0.090 0.000 2.280 37 K HA 0.756 5.076 4.320 0.000 0.000 0.234 37 K C -0.714 175.937 176.600 0.085 0.000 1.028 37 K CA -0.497 55.844 56.287 0.090 0.000 0.882 37 K CB 0.797 33.365 32.500 0.114 0.000 1.194 37 K HN 0.259 nan 8.250 nan 0.000 0.458 38 E N 2.269 122.510 120.200 0.067 0.000 3.374 38 E HA 0.213 4.563 4.350 0.000 0.000 0.223 38 E C -2.402 174.228 176.600 0.049 0.000 1.210 38 E CA -1.626 54.804 56.400 0.050 0.000 0.987 38 E CB 1.208 30.918 29.700 0.017 0.000 1.322 38 E HN 0.566 nan 8.360 nan 0.000 0.404 39 P HA 0.088 nan 4.420 nan 0.000 0.272 39 P C 0.029 177.375 177.300 0.078 0.000 1.223 39 P CA -0.016 63.139 63.100 0.092 0.000 0.784 39 P CB 1.503 33.243 31.700 0.068 0.000 0.923 40 E N -0.331 119.936 120.200 0.112 0.000 2.364 40 E HA 0.129 4.479 4.350 0.000 0.000 0.196 40 E C -0.160 176.482 176.600 0.069 0.000 0.990 40 E CA 0.273 56.723 56.400 0.083 0.000 0.886 40 E CB 0.519 30.283 29.700 0.108 0.000 0.866 40 E HN 0.201 nan 8.360 nan 0.000 0.493 41 V N 1.336 121.309 119.914 0.099 0.000 2.760 41 V HA 0.303 4.423 4.120 0.000 0.000 0.309 41 V C -0.572 175.591 176.094 0.114 0.000 1.077 41 V CA -0.902 61.448 62.300 0.082 0.000 0.910 41 V CB 2.224 34.129 31.823 0.137 0.000 1.008 41 V HN -0.223 nan 8.190 nan 0.000 0.424 42 V N 4.531 124.451 119.914 0.009 0.000 2.487 42 V HA 0.555 4.675 4.120 0.000 0.000 0.298 42 V C -0.967 175.114 176.094 -0.021 0.000 1.028 42 V CA -0.447 61.828 62.300 -0.042 0.000 0.860 42 V CB 1.669 33.407 31.823 -0.141 0.000 0.991 42 V HN 0.663 nan 8.190 nan 0.000 0.427 43 F N 5.272 125.099 119.950 -0.206 0.000 2.415 43 F HA 0.696 5.223 4.527 0.000 0.000 0.348 43 F C 0.057 175.786 175.800 -0.118 0.000 1.119 43 F CA -0.786 57.155 58.000 -0.098 0.000 1.069 43 F CB 1.439 40.434 39.000 -0.008 0.000 1.124 43 F HN 0.289 nan 8.300 nan 0.000 0.472 44 I N 2.025 122.684 120.570 0.148 0.000 2.722 44 I HA 0.831 5.001 4.170 0.000 0.000 0.295 44 I C -0.340 175.903 176.117 0.210 0.000 1.161 44 I CA 0.013 61.418 61.300 0.175 0.000 1.032 44 I CB 1.897 40.020 38.000 0.206 0.000 1.244 44 I HN 0.684 nan 8.210 nan 0.000 0.421 45 G N 4.945 113.874 108.800 0.216 0.000 2.399 45 G HA2 0.163 4.123 3.960 0.000 0.000 0.256 45 G HA3 0.163 4.123 3.960 0.000 0.000 0.256 45 G C -1.805 173.204 174.900 0.182 0.000 1.236 45 G CA 0.028 45.260 45.100 0.221 0.000 0.914 45 G HN 0.666 nan 8.290 nan 0.000 0.482 46 D N -0.765 119.706 120.400 0.118 0.000 2.475 46 D HA 0.429 5.069 4.640 0.000 0.000 0.286 46 D C 2.087 178.428 176.300 0.068 0.000 1.205 46 D CA 0.885 54.937 54.000 0.086 0.000 1.092 46 D CB -0.163 40.650 40.800 0.021 0.000 1.147 46 D HN 0.796 nan 8.370 nan 0.000 0.575 47 S N -1.092 114.646 115.700 0.064 0.000 2.442 47 S HA -0.144 4.326 4.470 0.000 0.000 0.236 47 S C 2.065 176.718 174.600 0.087 0.000 1.007 47 S CA 0.555 58.819 58.200 0.108 0.000 0.965 47 S CB -0.944 62.375 63.200 0.198 0.000 0.773 47 S HN 0.470 nan 8.310 nan 0.000 0.504 48 L N 0.815 121.986 121.223 -0.087 0.000 2.083 48 L HA -0.075 4.265 4.340 0.000 0.000 0.209 48 L C 2.649 179.621 176.870 0.170 0.000 1.083 48 L CA 1.043 55.778 54.840 -0.175 0.000 0.752 48 L CB -0.666 40.766 42.059 -1.044 0.000 0.899 48 L HN 0.270 nan 8.230 nan 0.000 0.433 49 V N -0.666 119.355 119.914 0.179 0.000 2.283 49 V HA -0.282 3.838 4.120 0.000 0.000 0.243 49 V C 2.406 178.562 176.094 0.103 0.000 1.039 49 V CA 1.757 64.222 62.300 0.275 0.000 1.016 49 V CB -0.573 31.419 31.823 0.282 0.000 0.650 49 V HN 0.499 nan 8.190 nan 0.000 0.449 50 Q N -0.034 119.811 119.800 0.075 0.000 2.045 50 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 50 Q C 2.149 178.157 176.000 0.013 0.000 0.991 50 Q CA 2.128 57.946 55.803 0.024 0.000 0.851 50 Q CB -0.202 28.583 28.738 0.079 0.000 0.911 50 Q HN 0.602 nan 8.270 nan 0.000 0.418 51 L N 0.145 121.423 121.223 0.091 0.000 2.478 51 L HA -0.055 4.285 4.340 0.000 0.000 0.223 51 L C 2.503 179.319 176.870 -0.091 0.000 1.140 51 L CA 0.128 55.022 54.840 0.089 0.000 0.842 51 L CB -0.255 41.954 42.059 0.251 0.000 0.953 51 L HN 0.432 nan 8.230 nan 0.000 0.452 52 M N -0.432 119.083 119.600 -0.141 0.000 2.159 52 M HA -0.269 4.211 4.480 0.000 0.000 0.263 52 M C 2.264 178.474 176.300 -0.150 0.000 1.063 52 M CA 1.754 56.865 55.300 -0.315 0.000 1.110 52 M CB -0.161 32.451 32.600 0.021 0.000 1.374 52 M HN 0.288 nan 8.290 nan 0.000 0.411 53 H N -0.459 118.342 119.070 -0.447 0.000 2.423 53 H HA -0.143 4.413 4.556 0.000 0.000 0.297 53 H C 1.891 177.022 175.328 -0.328 0.000 1.075 53 H CA 1.866 57.468 56.048 -0.744 0.000 1.342 53 H CB 0.151 29.339 29.762 -0.957 0.000 1.395 53 H HN 0.361 nan 8.280 nan 0.000 0.530 54 Q N -0.046 119.634 119.800 -0.200 0.000 2.245 54 Q HA 0.061 4.402 4.340 0.000 0.000 0.201 54 Q C 0.740 176.670 176.000 -0.116 0.000 0.955 54 Q CA 0.515 56.232 55.803 -0.144 0.000 0.870 54 Q CB 0.114 28.822 28.738 -0.049 0.000 0.945 54 Q HN 0.289 nan 8.270 nan 0.000 0.461 55 S N -0.527 115.102 115.700 -0.118 0.000 2.585 55 S HA 0.236 4.707 4.470 0.000 0.000 0.273 55 S C 1.050 175.633 174.600 -0.028 0.000 1.339 55 S CA 0.495 58.652 58.200 -0.071 0.000 1.028 55 S CB 1.050 64.161 63.200 -0.148 0.000 0.906 55 S HN 0.432 nan 8.310 nan 0.000 0.528 56 E N 2.990 123.184 120.200 -0.010 0.000 2.516 56 E HA 0.067 4.417 4.350 0.000 0.000 0.199 56 E C 1.360 177.962 176.600 0.003 0.000 1.069 56 E CA 0.880 57.277 56.400 -0.005 0.000 0.876 56 E CB -0.769 28.923 29.700 -0.013 0.000 0.843 56 E HN 0.801 nan 8.360 nan 0.000 0.530 57 I N -1.064 119.519 120.570 0.023 0.000 2.676 57 I HA -0.130 4.040 4.170 0.000 0.000 0.259 57 I C 2.503 178.634 176.117 0.022 0.000 1.194 57 I CA 0.593 61.894 61.300 0.001 0.000 1.473 57 I CB -0.105 37.926 38.000 0.051 0.000 1.096 57 I HN 0.565 nan 8.210 nan 0.000 0.443 58 W N 2.722 123.994 121.300 -0.047 0.000 2.381 58 W HA -0.270 4.390 4.660 0.000 0.000 0.321 58 W C 2.778 179.273 176.519 -0.041 0.000 1.196 58 W CA 2.286 59.650 57.345 0.031 0.000 1.304 58 W CB -0.220 29.193 29.460 -0.079 0.000 1.166 58 W HN 0.042 nan 8.180 nan 0.000 0.473 59 R N 1.111 121.664 120.500 0.088 0.000 2.377 59 R HA -0.150 4.190 4.340 0.000 0.000 0.207 59 R C 1.669 177.893 176.300 -0.127 0.000 1.075 59 R CA 1.890 57.979 56.100 -0.018 0.000 1.035 59 R CB -0.967 29.352 30.300 0.032 0.000 0.857 59 R HN 0.637 nan 8.270 nan 0.000 0.475 60 E N -0.685 119.406 120.200 -0.180 0.000 2.134 60 E HA 0.182 4.532 4.350 0.000 0.000 0.194 60 E C 1.674 178.059 176.600 -0.358 0.000 0.937 60 E CA 0.285 56.550 56.400 -0.224 0.000 0.874 60 E CB 0.269 29.852 29.700 -0.194 0.000 0.853 60 E HN 0.475 nan 8.360 nan 0.000 0.471 61 L N -0.336 120.552 121.223 -0.558 0.000 2.463 61 L HA 0.167 4.507 4.340 0.000 0.000 0.219 61 L C 1.280 177.666 176.870 -0.808 0.000 1.088 61 L CA 0.141 54.472 54.840 -0.847 0.000 0.849 61 L CB 0.248 41.539 42.059 -1.281 0.000 1.012 61 L HN 0.149 nan 8.230 nan 0.000 0.468 62 F N -1.454 118.207 119.950 -0.482 0.000 2.619 62 F HA 0.159 4.687 4.527 0.000 0.000 0.281 62 F C 2.520 177.846 175.800 -0.790 0.000 1.065 62 F CA 0.076 57.615 58.000 -0.769 0.000 1.304 62 F CB -0.522 37.570 39.000 -1.512 0.000 1.059 62 F HN -0.217 nan 8.300 nan 0.000 0.648 63 S N 1.218 116.536 115.700 -0.637 0.000 2.370 63 S HA -0.136 4.334 4.470 0.000 0.000 0.226 63 S C -0.590 173.848 174.600 -0.271 0.000 1.033 63 S CA 1.651 59.650 58.200 -0.335 0.000 1.011 63 S CB -1.320 61.780 63.200 -0.166 0.000 0.852 63 S HN 0.208 nan 8.310 nan 0.000 0.457 64 P HA 0.010 nan 4.420 nan 0.000 0.225 64 P C 0.785 177.849 177.300 -0.392 0.000 1.148 64 P CA 0.787 63.712 63.100 -0.291 0.000 0.779 64 P CB -0.128 31.462 31.700 -0.183 0.000 0.780 65 L N -2.579 118.489 121.223 -0.258 0.000 2.599 65 L HA 0.058 4.399 4.340 0.000 0.000 0.230 65 L C -0.020 176.825 176.870 -0.040 0.000 1.141 65 L CA 0.010 54.776 54.840 -0.123 0.000 0.877 65 L CB -0.991 41.074 42.059 0.009 0.000 1.009 65 L HN 0.184 nan 8.230 nan 0.000 0.447 66 H N -0.590 118.492 119.070 0.020 0.000 3.025 66 H HA -0.054 4.503 4.556 0.000 0.000 0.350 66 H C -0.095 175.277 175.328 0.073 0.000 1.201 66 H CA 0.497 56.572 56.048 0.045 0.000 1.164 66 H CB -1.288 28.496 29.762 0.038 0.000 1.593 66 H HN 0.429 nan 8.280 nan 0.000 0.420 67 A N 2.409 125.324 122.820 0.158 0.000 2.454 67 A HA 0.819 5.139 4.320 0.000 0.000 0.302 67 A C -0.249 177.468 177.584 0.222 0.000 1.079 67 A CA -0.782 51.377 52.037 0.203 0.000 0.731 67 A CB 1.886 21.006 19.000 0.199 0.000 1.299 67 A HN 0.252 nan 8.150 nan 0.000 0.413 68 L N 1.823 123.089 121.223 0.073 0.000 2.346 68 L HA 0.468 4.808 4.340 0.000 0.000 0.276 68 L C -0.262 176.363 176.870 -0.407 0.000 1.006 68 L CA -0.837 53.876 54.840 -0.211 0.000 0.817 68 L CB 1.900 43.666 42.059 -0.488 0.000 1.272 68 L HN 0.760 nan 8.230 nan 0.000 0.421 69 N N 2.478 120.837 118.700 -0.569 0.000 2.469 69 N HA 0.272 5.012 4.740 0.000 0.000 0.253 69 N C -0.940 174.206 175.510 -0.607 0.000 0.970 69 N CA -0.326 52.341 53.050 -0.638 0.000 0.940 69 N CB 0.982 38.826 38.487 -1.070 0.000 1.128 69 N HN 0.343 nan 8.380 nan 0.000 0.503 70 F N 1.175 120.761 119.950 -0.607 0.000 2.923 70 F HA 0.377 4.904 4.527 0.000 0.000 0.314 70 F C 1.426 176.970 175.800 -0.426 0.000 1.196 70 F CA -1.128 56.204 58.000 -1.112 0.000 1.320 70 F CB 0.122 38.670 39.000 -0.754 0.000 0.953 70 F HN 0.322 nan 8.300 nan 0.000 0.505 71 G N 1.039 109.799 108.800 -0.066 0.000 2.432 71 G HA2 0.520 4.480 3.960 0.000 0.000 0.257 71 G HA3 0.520 4.480 3.960 0.000 0.000 0.257 71 G C -0.456 174.556 174.900 0.185 0.000 1.238 71 G CA -0.170 44.985 45.100 0.093 0.000 0.838 71 G HN 0.220 nan 8.290 nan 0.000 0.547 72 I N 1.406 122.098 120.570 0.203 0.000 2.534 72 I HA 0.303 4.473 4.170 0.000 0.000 0.288 72 I C 0.844 177.068 176.117 0.178 0.000 1.077 72 I CA -0.943 60.472 61.300 0.193 0.000 1.051 72 I CB 2.127 40.230 38.000 0.170 0.000 1.234 72 I HN 0.622 nan 8.210 nan 0.000 0.425 73 G N 3.074 111.963 108.800 0.148 0.000 2.353 73 G HA2 0.379 4.339 3.960 0.000 0.000 0.239 73 G HA3 0.379 4.339 3.960 0.000 0.000 0.239 73 G C 0.974 175.961 174.900 0.145 0.000 1.295 73 G CA 0.729 45.913 45.100 0.140 0.000 0.884 73 G HN 1.183 nan 8.290 nan 0.000 0.537 74 G N 2.010 110.885 108.800 0.125 0.000 2.199 74 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 74 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 74 G C 0.264 175.224 174.900 0.100 0.000 0.982 74 G CA 0.342 45.499 45.100 0.095 0.000 0.632 74 G HN 0.831 nan 8.290 nan 0.000 0.529 75 D N 1.107 121.607 120.400 0.168 0.000 2.414 75 D HA 0.582 5.223 4.640 0.000 0.000 0.242 75 D C 0.748 177.212 176.300 0.273 0.000 1.129 75 D CA 0.651 54.814 54.000 0.271 0.000 0.885 75 D CB 1.128 42.139 40.800 0.351 0.000 1.198 75 D HN 0.191 nan 8.370 nan 0.000 0.437 76 S N -0.591 115.389 115.700 0.467 0.000 2.767 76 S HA 0.257 4.727 4.470 0.000 0.000 0.300 76 S C 1.619 176.289 174.600 0.117 0.000 1.123 76 S CA -0.415 57.885 58.200 0.166 0.000 0.992 76 S CB 1.370 64.570 63.200 0.001 0.000 1.138 76 S HN 0.641 nan 8.310 nan 0.000 0.550 77 T N 0.408 114.997 114.554 0.059 0.000 2.720 77 T HA -0.217 4.134 4.350 0.000 0.000 0.268 77 T C 1.813 176.548 174.700 0.059 0.000 1.037 77 T CA 1.552 63.700 62.100 0.081 0.000 1.144 77 T CB -0.577 68.336 68.868 0.076 0.000 0.864 77 T HN 0.679 nan 8.240 nan 0.000 0.444 78 Q N 1.411 121.180 119.800 -0.051 0.000 2.226 78 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 78 Q C 1.839 177.845 176.000 0.010 0.000 0.975 78 Q CA 1.958 57.720 55.803 -0.068 0.000 0.866 78 Q CB -0.857 27.785 28.738 -0.159 0.000 0.915 78 Q HN 0.826 nan 8.270 nan 0.000 0.440 79 H N 0.243 119.413 119.070 0.167 0.000 2.372 79 H HA 0.028 4.584 4.556 0.000 0.000 0.301 79 H C 2.349 177.922 175.328 0.408 0.000 1.065 79 H CA 1.145 57.345 56.048 0.254 0.000 1.364 79 H CB 0.280 30.164 29.762 0.202 0.000 1.406 79 H HN 0.014 nan 8.280 nan 0.000 0.521 80 V N 0.926 121.088 119.914 0.413 0.000 2.343 80 V HA -0.231 3.889 4.120 0.000 0.000 0.247 80 V C 2.363 178.623 176.094 0.277 0.000 1.051 80 V CA 1.532 64.031 62.300 0.332 0.000 1.036 80 V CB -0.502 31.472 31.823 0.252 0.000 0.654 80 V HN 0.262 nan 8.190 nan 0.000 0.451 81 L N -0.703 120.659 121.223 0.231 0.000 2.012 81 L HA -0.189 4.151 4.340 0.000 0.000 0.210 81 L C 2.067 179.056 176.870 0.200 0.000 1.073 81 L CA 2.234 57.180 54.840 0.176 0.000 0.748 81 L CB -0.757 41.383 42.059 0.135 0.000 0.891 81 L HN 0.528 nan 8.230 nan 0.000 0.431 82 W N 0.591 121.957 121.300 0.109 0.000 2.355 82 W HA -0.201 4.459 4.660 0.000 0.000 0.309 82 W C 2.694 179.264 176.519 0.085 0.000 1.206 82 W CA 2.024 59.429 57.345 0.101 0.000 1.284 82 W CB -0.105 29.433 29.460 0.130 0.000 1.145 82 W HN 0.019 nan 8.180 nan 0.000 0.502 83 R N -0.096 120.648 120.500 0.406 0.000 2.091 83 R HA -0.191 4.150 4.340 0.000 0.000 0.238 83 R C 2.210 178.544 176.300 0.056 0.000 1.136 83 R CA 1.953 58.154 56.100 0.168 0.000 0.959 83 R CB -1.074 29.394 30.300 0.280 0.000 0.856 83 R HN 0.318 nan 8.270 nan 0.000 0.437 84 L N 0.662 121.942 121.223 0.094 0.000 2.131 84 L HA -0.165 4.175 4.340 0.000 0.000 0.210 84 L C 1.900 178.757 176.870 -0.020 0.000 1.092 84 L CA 1.362 56.243 54.840 0.068 0.000 0.759 84 L CB -0.267 41.849 42.059 0.094 0.000 0.903 84 L HN 0.244 nan 8.230 nan 0.000 0.435 85 E N -0.572 119.566 120.200 -0.105 0.000 2.442 85 E HA -0.003 4.347 4.350 0.000 0.000 0.195 85 E C 0.522 176.955 176.600 -0.279 0.000 1.030 85 E CA 0.146 56.446 56.400 -0.167 0.000 0.869 85 E CB 0.172 29.767 29.700 -0.175 0.000 0.857 85 E HN 0.443 nan 8.360 nan 0.000 0.505 86 N N -0.080 118.379 118.700 -0.401 0.000 2.467 86 N HA 0.114 4.854 4.740 0.000 0.000 0.278 86 N C 0.348 175.807 175.510 -0.085 0.000 1.306 86 N CA 0.382 53.173 53.050 -0.432 0.000 0.905 86 N CB 1.665 39.452 38.487 -1.166 0.000 1.236 86 N HN 0.239 nan 8.380 nan 0.000 0.509 87 G N 0.770 109.544 108.800 -0.044 0.000 2.545 87 G HA2 -0.196 3.764 3.960 0.000 0.000 0.195 87 G HA3 -0.196 3.764 3.960 0.000 0.000 0.195 87 G C 0.733 175.631 174.900 -0.003 0.000 1.009 87 G CA -0.383 44.706 45.100 -0.017 0.000 0.703 87 G HN 0.328 nan 8.290 nan 0.000 0.479 88 E N 0.014 120.238 120.200 0.040 0.000 2.427 88 E HA 0.252 4.602 4.350 0.000 0.000 0.196 88 E C 1.821 178.522 176.600 0.168 0.000 1.028 88 E CA 0.375 56.795 56.400 0.032 0.000 0.864 88 E CB 0.094 29.783 29.700 -0.019 0.000 0.813 88 E HN 0.514 nan 8.360 nan 0.000 0.514 89 L N 1.022 122.303 121.223 0.097 0.000 2.728 89 L HA 0.126 4.466 4.340 0.000 0.000 0.238 89 L C 0.220 177.101 176.870 0.018 0.000 1.143 89 L CA -0.088 54.804 54.840 0.086 0.000 0.937 89 L CB 0.351 42.445 42.059 0.058 0.000 1.225 89 L HN -0.054 nan 8.230 nan 0.000 0.507 90 E N -0.313 119.867 120.200 -0.035 0.000 2.313 90 E HA 0.156 4.506 4.350 0.000 0.000 0.272 90 E C 0.204 176.722 176.600 -0.137 0.000 1.038 90 E CA -0.344 55.931 56.400 -0.208 0.000 0.863 90 E CB 0.454 29.941 29.700 -0.355 0.000 1.060 90 E HN 0.138 nan 8.360 nan 0.000 0.402 91 H N -1.149 117.945 119.070 0.040 0.000 3.080 91 H HA -0.202 4.354 4.556 0.000 0.000 0.254 91 H C 0.373 175.729 175.328 0.047 0.000 1.179 91 H CA 1.195 57.266 56.048 0.038 0.000 1.144 91 H CB -2.168 27.616 29.762 0.035 0.000 1.261 91 H HN 0.538 nan 8.280 nan 0.000 0.333 92 I N -5.039 115.598 120.570 0.112 0.000 3.042 92 I HA 0.862 5.032 4.170 0.000 0.000 0.310 92 I C 0.438 176.592 176.117 0.061 0.000 1.117 92 I CA -0.937 60.421 61.300 0.097 0.000 1.003 92 I CB 2.222 40.290 38.000 0.113 0.000 1.228 92 I HN 0.024 nan 8.210 nan 0.000 0.443 93 R N 2.740 123.271 120.500 0.052 0.000 2.655 93 R HA 0.534 4.874 4.340 0.000 0.000 0.261 93 R C -3.131 173.188 176.300 0.032 0.000 1.624 93 R CA -1.282 54.840 56.100 0.036 0.000 1.655 93 R CB -0.959 29.358 30.300 0.029 0.000 1.356 93 R HN 0.699 nan 8.270 nan 0.000 0.684 94 P HA 0.226 nan 4.420 nan 0.000 0.272 94 P C 0.606 177.917 177.300 0.019 0.000 1.230 94 P CA 0.465 63.581 63.100 0.028 0.000 0.788 94 P CB 1.355 33.069 31.700 0.023 0.000 0.949 95 K N 1.800 122.209 120.400 0.016 0.000 2.262 95 K HA 0.161 4.481 4.320 0.000 0.000 0.200 95 K C 1.099 177.701 176.600 0.003 0.000 1.049 95 K CA 0.896 57.190 56.287 0.012 0.000 0.979 95 K CB -0.174 32.333 32.500 0.012 0.000 0.773 95 K HN 0.581 nan 8.250 nan 0.000 0.474 96 I N 0.405 120.967 120.570 -0.013 0.000 2.656 96 I HA 0.373 4.543 4.170 0.000 0.000 0.292 96 I C -1.361 174.708 176.117 -0.079 0.000 1.144 96 I CA -1.468 59.805 61.300 -0.046 0.000 1.038 96 I CB 2.821 40.775 38.000 -0.075 0.000 1.244 96 I HN -0.161 nan 8.210 nan 0.000 0.420 97 V N 6.202 126.062 119.914 -0.090 0.000 2.409 97 V HA 0.401 4.521 4.120 0.000 0.000 0.291 97 V C -0.139 175.848 176.094 -0.178 0.000 1.020 97 V CA -0.725 61.506 62.300 -0.115 0.000 0.848 97 V CB 2.097 33.895 31.823 -0.043 0.000 0.990 97 V HN 0.404 nan 8.190 nan 0.000 0.430 98 V N 5.789 125.518 119.914 -0.308 0.000 2.439 98 V HA 0.491 4.611 4.120 0.000 0.000 0.282 98 V C -0.113 175.893 176.094 -0.146 0.000 1.039 98 V CA -0.428 61.661 62.300 -0.351 0.000 0.913 98 V CB 1.841 33.192 31.823 -0.787 0.000 0.983 98 V HN 0.615 nan 8.190 nan 0.000 0.460 99 V N 4.384 124.260 119.914 -0.064 0.000 2.448 99 V HA 0.516 4.636 4.120 0.000 0.000 0.295 99 V C -1.099 175.101 176.094 0.177 0.000 1.025 99 V CA -0.543 61.799 62.300 0.070 0.000 0.859 99 V CB 2.004 33.865 31.823 0.063 0.000 0.988 99 V HN 0.899 nan 8.190 nan 0.000 0.431 100 W N 5.781 127.111 121.300 0.049 0.000 2.642 100 W HA 0.747 5.407 4.660 0.000 0.000 0.304 100 W C -1.617 174.954 176.519 0.087 0.000 1.023 100 W CA -0.849 56.536 57.345 0.066 0.000 1.290 100 W CB 1.491 31.000 29.460 0.081 0.000 1.190 100 W HN 0.465 nan 8.180 nan 0.000 0.374 101 V N 4.505 124.613 119.914 0.324 0.000 3.225 101 V HA 0.791 4.911 4.120 0.000 0.000 0.293 101 V C 0.085 176.261 176.094 0.137 0.000 1.405 101 V CA 0.162 62.558 62.300 0.160 0.000 1.038 101 V CB 1.801 33.725 31.823 0.168 0.000 1.123 101 V HN 0.955 nan 8.190 nan 0.000 0.447 102 G N 2.620 111.456 108.800 0.061 0.000 2.624 102 G HA2 -0.200 3.760 3.960 0.000 0.000 0.190 102 G HA3 -0.200 3.760 3.960 0.000 0.000 0.190 102 G C 0.915 175.793 174.900 -0.037 0.000 1.008 102 G CA 0.935 46.057 45.100 0.037 0.000 0.731 102 G HN 1.357 nan 8.290 nan 0.000 0.478 103 T N 0.795 115.312 114.554 -0.061 0.000 3.035 103 T HA 0.036 4.386 4.350 0.000 0.000 0.268 103 T C 1.838 176.391 174.700 -0.245 0.000 1.109 103 T CA 1.711 63.744 62.100 -0.111 0.000 1.119 103 T CB -0.292 68.513 68.868 -0.105 0.000 0.900 103 T HN 0.277 nan 8.240 nan 0.000 0.503 104 N N 1.719 120.270 118.700 -0.248 0.000 2.336 104 N HA 0.098 4.838 4.740 0.000 0.000 0.189 104 N C 0.168 175.338 175.510 -0.566 0.000 1.113 104 N CA 0.102 52.926 53.050 -0.376 0.000 0.858 104 N CB -0.201 38.231 38.487 -0.092 0.000 0.970 104 N HN 0.337 nan 8.380 nan 0.000 0.471 105 N N 1.558 119.985 118.700 -0.454 0.000 3.105 105 N HA -0.028 4.712 4.740 0.000 0.000 0.309 105 N C -0.596 174.596 175.510 -0.531 0.000 1.291 105 N CA 0.162 52.942 53.050 -0.451 0.000 1.153 105 N CB -0.387 37.984 38.487 -0.193 0.000 1.447 105 N HN 0.166 nan 8.380 nan 0.000 0.555 106 H N -0.090 118.844 119.070 -0.226 0.000 2.964 106 H HA 0.161 4.717 4.556 0.000 0.000 0.328 106 H C 1.593 176.806 175.328 -0.191 0.000 1.030 106 H CA 1.002 56.957 56.048 -0.154 0.000 1.445 106 H CB 0.591 30.295 29.762 -0.097 0.000 1.449 106 H HN 0.544 nan 8.280 nan 0.000 0.581 107 G N 2.559 111.378 108.800 0.032 0.000 2.194 107 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 107 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 107 G C -0.024 174.991 174.900 0.192 0.000 0.987 107 G CA -0.113 45.030 45.100 0.072 0.000 0.635 107 G HN 0.787 nan 8.290 nan 0.000 0.520 108 H N 1.290 120.364 119.070 0.007 0.000 2.457 108 H HA 0.531 5.087 4.556 0.000 0.000 0.335 108 H C 0.883 176.209 175.328 -0.003 0.000 1.115 108 H CA -0.330 55.713 56.048 -0.008 0.000 1.219 108 H CB 1.374 31.120 29.762 -0.026 0.000 1.471 108 H HN 0.338 nan 8.280 nan 0.000 0.491 109 T N -0.536 114.088 114.554 0.115 0.000 2.766 109 T HA 0.194 4.544 4.350 0.000 0.000 0.295 109 T C 1.587 176.322 174.700 0.058 0.000 1.024 109 T CA -0.283 61.856 62.100 0.065 0.000 1.018 109 T CB 1.169 70.058 68.868 0.035 0.000 1.002 109 T HN 0.707 nan 8.240 nan 0.000 0.532 110 A N 0.768 123.612 122.820 0.040 0.000 1.940 110 A HA -0.093 4.227 4.320 0.000 0.000 0.219 110 A C 2.209 179.809 177.584 0.025 0.000 1.176 110 A CA 1.850 53.907 52.037 0.034 0.000 0.631 110 A CB -1.093 17.923 19.000 0.026 0.000 0.814 110 A HN 0.911 nan 8.150 nan 0.000 0.446 111 E N 0.111 120.320 120.200 0.016 0.000 2.077 111 E HA -0.197 4.153 4.350 0.000 0.000 0.193 111 E C 2.219 178.821 176.600 0.003 0.000 0.989 111 E CA 1.653 58.056 56.400 0.005 0.000 0.800 111 E CB -0.359 29.340 29.700 -0.001 0.000 0.746 111 E HN 0.774 nan 8.360 nan 0.000 0.452 112 Q N -0.075 119.727 119.800 0.004 0.000 2.084 112 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 112 Q C 2.277 178.283 176.000 0.010 0.000 0.978 112 Q CA 1.461 57.253 55.803 -0.018 0.000 0.844 112 Q CB -0.102 28.603 28.738 -0.055 0.000 0.898 112 Q HN 0.170 nan 8.270 nan 0.000 0.426 113 V N 0.735 120.681 119.914 0.053 0.000 2.343 113 V HA -0.269 3.851 4.120 0.000 0.000 0.247 113 V C 2.207 178.331 176.094 0.050 0.000 1.051 113 V CA 2.180 64.523 62.300 0.071 0.000 1.036 113 V CB -0.942 30.922 31.823 0.069 0.000 0.654 113 V HN 0.438 nan 8.190 nan 0.000 0.451 114 T N 0.507 115.081 114.554 0.034 0.000 2.684 114 T HA -0.159 4.191 4.350 0.000 0.000 0.267 114 T C 1.926 176.637 174.700 0.018 0.000 1.036 114 T CA 1.678 63.792 62.100 0.022 0.000 1.148 114 T CB -0.726 68.144 68.868 0.002 0.000 0.863 114 T HN 0.632 nan 8.240 nan 0.000 0.436 115 G N 0.858 109.664 108.800 0.009 0.000 2.422 115 G HA2 -0.050 3.910 3.960 0.000 0.000 0.218 115 G HA3 -0.050 3.910 3.960 0.000 0.000 0.218 115 G C 1.719 176.627 174.900 0.013 0.000 1.146 115 G CA 0.963 46.065 45.100 0.004 0.000 0.769 115 G HN 0.573 nan 8.290 nan 0.000 0.547 116 G N 1.121 109.933 108.800 0.020 0.000 2.446 116 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 116 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 116 G C 1.770 176.700 174.900 0.050 0.000 1.168 116 G CA 0.880 46.001 45.100 0.035 0.000 0.771 116 G HN 0.446 nan 8.290 nan 0.000 0.551 117 I N 0.248 120.852 120.570 0.056 0.000 2.252 117 I HA -0.128 4.042 4.170 0.000 0.000 0.245 117 I C 2.798 178.941 176.117 0.043 0.000 1.102 117 I CA 1.183 62.522 61.300 0.065 0.000 1.385 117 I CB -0.124 37.925 38.000 0.081 0.000 1.064 117 I HN 0.109 nan 8.210 nan 0.000 0.414 118 K N 0.833 121.251 120.400 0.030 0.000 2.097 118 K HA -0.110 4.210 4.320 0.000 0.000 0.206 118 K C 2.249 178.866 176.600 0.030 0.000 1.049 118 K CA 1.364 57.665 56.287 0.023 0.000 0.933 118 K CB -0.246 32.266 32.500 0.020 0.000 0.717 118 K HN 0.303 nan 8.250 nan 0.000 0.442 119 A N 1.317 124.156 122.820 0.031 0.000 1.933 119 A HA -0.150 4.170 4.320 0.000 0.000 0.218 119 A C 2.081 179.689 177.584 0.041 0.000 1.175 119 A CA 1.290 53.347 52.037 0.034 0.000 0.628 119 A CB -0.535 18.484 19.000 0.032 0.000 0.814 119 A HN 0.176 nan 8.150 nan 0.000 0.444 120 I N -0.589 120.009 120.570 0.048 0.000 2.252 120 I HA -0.183 3.987 4.170 0.000 0.000 0.245 120 I C 2.316 178.456 176.117 0.038 0.000 1.102 120 I CA 0.979 62.312 61.300 0.055 0.000 1.385 120 I CB -0.303 37.741 38.000 0.074 0.000 1.064 120 I HN 0.146 nan 8.210 nan 0.000 0.414 121 V N 0.563 120.488 119.914 0.019 0.000 2.343 121 V HA -0.310 3.810 4.120 0.000 0.000 0.247 121 V C 2.473 178.583 176.094 0.026 0.000 1.051 121 V CA 2.070 64.362 62.300 -0.013 0.000 1.036 121 V CB -0.722 31.053 31.823 -0.081 0.000 0.654 121 V HN 0.438 nan 8.190 nan 0.000 0.451 122 Q N -0.071 119.757 119.800 0.047 0.000 2.084 122 Q HA -0.180 4.161 4.340 0.000 0.000 0.202 122 Q C 2.105 178.132 176.000 0.045 0.000 0.978 122 Q CA 1.772 57.611 55.803 0.061 0.000 0.844 122 Q CB -0.570 28.199 28.738 0.052 0.000 0.898 122 Q HN 0.509 nan 8.270 nan 0.000 0.426 123 L N -0.245 121.000 121.223 0.037 0.000 2.017 123 L HA -0.121 4.219 4.340 0.000 0.000 0.208 123 L C 2.086 178.974 176.870 0.030 0.000 1.073 123 L CA 1.624 56.482 54.840 0.031 0.000 0.745 123 L CB -0.926 41.153 42.059 0.033 0.000 0.894 123 L HN 0.246 nan 8.230 nan 0.000 0.432 124 V N 0.965 120.899 119.914 0.033 0.000 2.332 124 V HA -0.285 3.835 4.120 0.000 0.000 0.248 124 V C 2.372 178.485 176.094 0.031 0.000 1.055 124 V CA 1.828 64.146 62.300 0.030 0.000 1.038 124 V CB -0.895 30.942 31.823 0.024 0.000 0.651 124 V HN 0.506 nan 8.190 nan 0.000 0.450 125 N N 0.028 118.754 118.700 0.042 0.000 2.223 125 N HA -0.148 4.592 4.740 0.000 0.000 0.185 125 N C 1.820 177.351 175.510 0.035 0.000 1.016 125 N CA 1.300 54.383 53.050 0.054 0.000 0.863 125 N CB -0.140 38.405 38.487 0.097 0.000 0.983 125 N HN 0.635 nan 8.380 nan 0.000 0.429 126 E N 0.034 120.251 120.200 0.028 0.000 2.060 126 E HA -0.048 4.303 4.350 0.000 0.000 0.189 126 E C 1.919 178.526 176.600 0.011 0.000 0.974 126 E CA 0.558 56.968 56.400 0.017 0.000 0.808 126 E CB 0.066 29.774 29.700 0.014 0.000 0.768 126 E HN 0.060 nan 8.360 nan 0.000 0.453 127 R N 0.569 121.076 120.500 0.011 0.000 2.153 127 R HA -0.000 4.340 4.340 0.000 0.000 0.218 127 R C 0.461 176.766 176.300 0.009 0.000 1.072 127 R CA 1.065 57.168 56.100 0.005 0.000 0.990 127 R CB 0.533 30.834 30.300 0.003 0.000 0.889 127 R HN -0.032 nan 8.270 nan 0.000 0.452 128 Q N -0.136 119.674 119.800 0.017 0.000 3.048 128 Q HA 0.215 4.555 4.340 0.000 0.000 0.337 128 Q C -2.177 173.836 176.000 0.021 0.000 0.845 128 Q CA -1.554 54.260 55.803 0.019 0.000 0.942 128 Q CB 1.802 30.554 28.738 0.024 0.000 1.454 128 Q HN 0.245 nan 8.270 nan 0.000 0.392 129 P HA -0.223 nan 4.420 nan 0.000 0.219 129 P C 1.184 178.497 177.300 0.023 0.000 1.146 129 P CA 1.324 64.437 63.100 0.022 0.000 0.808 129 P CB 0.347 32.056 31.700 0.015 0.000 0.779 130 Q N 0.520 120.332 119.800 0.020 0.000 2.436 130 Q HA 0.033 4.373 4.340 0.000 0.000 0.209 130 Q C 0.748 176.762 176.000 0.024 0.000 0.965 130 Q CA 0.591 56.406 55.803 0.020 0.000 0.910 130 Q CB -1.037 27.711 28.738 0.017 0.000 0.980 130 Q HN 0.115 nan 8.270 nan 0.000 0.491 131 A N 1.113 123.947 122.820 0.023 0.000 2.363 131 A HA 0.636 4.957 4.320 0.000 0.000 0.270 131 A C 0.245 177.845 177.584 0.026 0.000 1.121 131 A CA 0.133 52.182 52.037 0.020 0.000 0.800 131 A CB 0.280 19.288 19.000 0.013 0.000 1.052 131 A HN 0.590 nan 8.150 nan 0.000 0.493 132 R N 1.024 121.543 120.500 0.033 0.000 2.490 132 R HA 0.581 4.921 4.340 0.000 0.000 0.278 132 R C -0.541 175.769 176.300 0.018 0.000 1.069 132 R CA -0.133 56.000 56.100 0.056 0.000 1.080 132 R CB 0.236 30.613 30.300 0.127 0.000 1.030 132 R HN 0.996 nan 8.270 nan 0.000 0.491 133 V N 2.364 122.267 119.914 -0.018 0.000 2.448 133 V HA 0.491 4.612 4.120 0.000 0.000 0.295 133 V C -0.423 175.646 176.094 -0.042 0.000 1.025 133 V CA -0.961 61.304 62.300 -0.058 0.000 0.859 133 V CB 1.861 33.623 31.823 -0.101 0.000 0.988 133 V HN 0.653 nan 8.190 nan 0.000 0.431 134 V N 5.690 125.567 119.914 -0.062 0.000 2.384 134 V HA 0.443 4.563 4.120 0.000 0.000 0.287 134 V C -0.183 175.842 176.094 -0.116 0.000 1.020 134 V CA -0.524 61.731 62.300 -0.076 0.000 0.850 134 V CB 1.907 33.643 31.823 -0.145 0.000 0.987 134 V HN 0.624 nan 8.190 nan 0.000 0.436 135 V N 6.738 126.602 119.914 -0.084 0.000 2.370 135 V HA 0.424 4.544 4.120 0.000 0.000 0.283 135 V C -0.135 175.820 176.094 -0.232 0.000 1.023 135 V CA -0.587 61.677 62.300 -0.061 0.000 0.857 135 V CB 1.463 33.341 31.823 0.092 0.000 0.985 135 V HN 0.594 nan 8.190 nan 0.000 0.443 136 L N 4.053 125.053 121.223 -0.373 0.000 2.371 136 L HA 0.585 4.925 4.340 0.000 0.000 0.272 136 L C 1.155 177.816 176.870 -0.349 0.000 1.124 136 L CA 0.715 55.138 54.840 -0.696 0.000 0.816 136 L CB 0.790 41.934 42.059 -1.524 0.000 1.129 136 L HN 0.745 nan 8.230 nan 0.000 0.448 137 G N 2.870 111.427 108.800 -0.405 0.000 2.527 137 G HA2 0.370 4.330 3.960 0.000 0.000 0.248 137 G HA3 0.370 4.330 3.960 0.000 0.000 0.248 137 G C -0.200 174.917 174.900 0.362 0.000 1.231 137 G CA -0.710 44.446 45.100 0.092 0.000 0.838 137 G HN 0.493 nan 8.290 nan 0.000 0.570 138 L N 1.132 122.584 121.223 0.381 0.000 2.416 138 L HA 0.183 4.523 4.340 0.000 0.000 0.272 138 L C 0.627 177.665 176.870 0.281 0.000 1.161 138 L CA -0.289 54.757 54.840 0.343 0.000 0.845 138 L CB 0.493 42.674 42.059 0.203 0.000 1.119 138 L HN 0.256 nan 8.230 nan 0.000 0.464 139 L N 4.752 126.126 121.223 0.253 0.000 2.439 139 L HA 0.364 4.704 4.340 0.000 0.000 0.261 139 L C -1.770 175.173 176.870 0.122 0.000 1.153 139 L CA -1.796 53.175 54.840 0.218 0.000 0.808 139 L CB 0.589 42.774 42.059 0.210 0.000 1.126 139 L HN 0.433 nan 8.230 nan 0.000 0.460 140 P HA 0.234 nan 4.420 nan 0.000 0.273 140 P C -1.381 175.934 177.300 0.024 0.000 1.250 140 P CA -0.364 62.785 63.100 0.082 0.000 0.793 140 P CB 0.799 32.562 31.700 0.105 0.000 1.011 141 R N -1.610 118.894 120.500 0.007 0.000 2.716 141 R HA 0.716 5.057 4.340 0.000 0.000 0.271 141 R C -0.719 175.579 176.300 -0.004 0.000 1.028 141 R CA -0.736 55.352 56.100 -0.020 0.000 0.883 141 R CB 0.706 30.979 30.300 -0.044 0.000 1.250 141 R HN 0.754 nan 8.270 nan 0.000 0.465 142 G N 0.578 109.387 108.800 0.015 0.000 2.719 142 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 142 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 142 G C 0.025 174.854 174.900 -0.119 0.000 1.201 142 G CA 0.139 45.218 45.100 -0.035 0.000 0.768 142 G HN 0.847 nan 8.290 nan 0.000 0.629 143 Q N 0.046 119.600 119.800 -0.410 0.000 2.167 143 Q HA 0.144 4.484 4.340 0.000 0.000 0.202 143 Q C 1.333 177.177 176.000 -0.260 0.000 0.970 143 Q CA 2.418 57.850 55.803 -0.618 0.000 0.855 143 Q CB 0.003 28.062 28.738 -1.133 0.000 0.911 143 Q HN 1.675 nan 8.270 nan 0.000 0.438 144 H N -0.216 118.741 119.070 -0.187 0.000 2.797 144 H HA 0.531 5.087 4.556 0.000 0.000 0.362 144 H C -2.768 172.523 175.328 -0.061 0.000 1.183 144 H CA -2.590 53.398 56.048 -0.100 0.000 1.197 144 H CB 0.426 30.132 29.762 -0.094 0.000 1.835 144 H HN 0.039 nan 8.280 nan 0.000 0.567 145 P HA 0.168 nan 4.420 nan 0.000 0.265 145 P C -0.674 176.614 177.300 -0.021 0.000 1.187 145 P CA 0.866 63.956 63.100 -0.017 0.000 0.766 145 P CB 0.323 32.019 31.700 -0.006 0.000 0.820 146 N N 1.158 119.851 118.700 -0.012 0.000 2.927 146 N HA 0.362 5.102 4.740 0.000 0.000 0.248 146 N C -2.769 172.742 175.510 0.002 0.000 1.443 146 N CA -1.629 51.414 53.050 -0.011 0.000 0.870 146 N CB 0.216 38.691 38.487 -0.021 0.000 1.444 146 N HN -0.069 nan 8.380 nan 0.000 0.519 147 P HA -0.014 nan 4.420 nan 0.000 0.219 147 P C 0.832 178.146 177.300 0.024 0.000 1.146 147 P CA 0.904 64.012 63.100 0.014 0.000 0.808 147 P CB 0.220 31.928 31.700 0.013 0.000 0.779 148 L N -1.379 119.860 121.223 0.026 0.000 2.217 148 L HA -0.069 4.271 4.340 0.000 0.000 0.211 148 L C 2.533 179.424 176.870 0.035 0.000 1.107 148 L CA 1.118 55.981 54.840 0.039 0.000 0.783 148 L CB -0.491 41.600 42.059 0.052 0.000 0.919 148 L HN -0.061 nan 8.230 nan 0.000 0.442 149 R N 0.145 120.662 120.500 0.028 0.000 2.073 149 R HA -0.177 4.163 4.340 0.000 0.000 0.234 149 R C 2.222 178.545 176.300 0.039 0.000 1.134 149 R CA 1.390 57.510 56.100 0.034 0.000 0.952 149 R CB -0.151 30.165 30.300 0.027 0.000 0.850 149 R HN 0.206 nan 8.270 nan 0.000 0.433 150 E N 0.628 120.847 120.200 0.031 0.000 2.077 150 E HA -0.168 4.182 4.350 0.000 0.000 0.193 150 E C 1.735 178.355 176.600 0.033 0.000 0.989 150 E CA 1.163 57.581 56.400 0.030 0.000 0.800 150 E CB -0.076 29.637 29.700 0.023 0.000 0.746 150 E HN 0.170 nan 8.360 nan 0.000 0.452 151 K N 0.409 120.829 120.400 0.034 0.000 2.020 151 K HA -0.201 4.119 4.320 0.000 0.000 0.212 151 K C 1.633 178.259 176.600 0.043 0.000 1.050 151 K CA 1.652 57.960 56.287 0.036 0.000 0.929 151 K CB -0.061 32.462 32.500 0.037 0.000 0.714 151 K HN 0.029 nan 8.250 nan 0.000 0.443 152 N N 0.098 118.829 118.700 0.051 0.000 2.188 152 N HA -0.139 4.601 4.740 0.000 0.000 0.184 152 N C 2.082 177.644 175.510 0.086 0.000 1.018 152 N CA 1.717 54.809 53.050 0.071 0.000 0.858 152 N CB -0.504 38.028 38.487 0.076 0.000 0.989 152 N HN 0.309 nan 8.380 nan 0.000 0.426 153 R N 1.176 121.720 120.500 0.073 0.000 2.073 153 R HA -0.038 4.302 4.340 0.000 0.000 0.234 153 R C 2.481 178.811 176.300 0.049 0.000 1.134 153 R CA 2.181 58.323 56.100 0.071 0.000 0.952 153 R CB -1.807 28.527 30.300 0.057 0.000 0.850 153 R HN 0.466 nan 8.270 nan 0.000 0.433 154 R N 0.370 120.891 120.500 0.036 0.000 2.081 154 R HA 0.040 4.380 4.340 0.000 0.000 0.235 154 R C 2.722 179.028 176.300 0.011 0.000 1.131 154 R CA 1.705 57.816 56.100 0.018 0.000 0.960 154 R CB -1.568 28.743 30.300 0.018 0.000 0.856 154 R HN 0.423 nan 8.270 nan 0.000 0.436 155 V N 2.084 122.016 119.914 0.030 0.000 2.287 155 V HA -0.328 3.793 4.120 0.000 0.000 0.248 155 V C 2.013 178.114 176.094 0.012 0.000 1.053 155 V CA 2.152 64.471 62.300 0.032 0.000 1.027 155 V CB -0.588 31.273 31.823 0.064 0.000 0.646 155 V HN 0.609 nan 8.190 nan 0.000 0.447 156 N N 0.404 119.135 118.700 0.053 0.000 2.149 156 N HA -0.172 4.568 4.740 0.000 0.000 0.188 156 N C 1.988 177.380 175.510 -0.198 0.000 1.019 156 N CA 1.818 54.889 53.050 0.036 0.000 0.857 156 N CB -0.414 38.209 38.487 0.227 0.000 0.997 156 N HN 0.746 nan 8.380 nan 0.000 0.426 157 E N 1.356 121.495 120.200 -0.103 0.000 2.072 157 E HA 0.004 4.354 4.350 0.000 0.000 0.190 157 E C 2.286 178.791 176.600 -0.158 0.000 0.982 157 E CA 0.788 57.113 56.400 -0.125 0.000 0.803 157 E CB -0.760 28.909 29.700 -0.053 0.000 0.755 157 E HN 0.302 nan 8.360 nan 0.000 0.453 158 L N 0.124 121.277 121.223 -0.116 0.000 2.072 158 L HA -0.102 4.238 4.340 0.000 0.000 0.205 158 L C 2.790 179.574 176.870 -0.144 0.000 1.079 158 L CA 0.913 55.694 54.840 -0.099 0.000 0.752 158 L CB -0.306 41.722 42.059 -0.053 0.000 0.906 158 L HN 0.249 nan 8.230 nan 0.000 0.436 159 V N -0.065 119.734 119.914 -0.191 0.000 2.295 159 V HA -0.297 3.823 4.120 0.000 0.000 0.246 159 V C 2.682 178.532 176.094 -0.407 0.000 1.049 159 V CA 1.876 64.039 62.300 -0.228 0.000 1.024 159 V CB -0.672 31.063 31.823 -0.147 0.000 0.648 159 V HN 0.446 nan 8.190 nan 0.000 0.447 160 R N 0.298 120.341 120.500 -0.762 0.000 2.096 160 R HA -0.215 4.125 4.340 0.000 0.000 0.240 160 R C 2.290 178.414 176.300 -0.292 0.000 1.139 160 R CA 1.913 57.557 56.100 -0.759 0.000 0.952 160 R CB -0.503 29.327 30.300 -0.783 0.000 0.854 160 R HN 0.490 nan 8.270 nan 0.000 0.436 161 A N 0.455 123.147 122.820 -0.213 0.000 1.933 161 A HA -0.090 4.230 4.320 0.000 0.000 0.218 161 A C 2.306 179.844 177.584 -0.077 0.000 1.175 161 A CA 1.656 53.626 52.037 -0.111 0.000 0.628 161 A CB -0.637 18.312 19.000 -0.086 0.000 0.814 161 A HN 0.565 nan 8.150 nan 0.000 0.444 162 A N -1.018 121.751 122.820 -0.086 0.000 1.930 162 A HA 0.110 4.430 4.320 0.000 0.000 0.217 162 A C 1.771 179.352 177.584 -0.005 0.000 1.175 162 A CA 1.477 53.492 52.037 -0.037 0.000 0.627 162 A CB -0.312 18.668 19.000 -0.034 0.000 0.815 162 A HN 0.387 nan 8.150 nan 0.000 0.443 163 L N -0.858 120.345 121.223 -0.035 0.000 2.567 163 L HA 0.241 4.581 4.340 0.000 0.000 0.225 163 L C 2.638 179.526 176.870 0.029 0.000 1.119 163 L CA 0.873 55.712 54.840 -0.002 0.000 0.871 163 L CB -0.869 41.169 42.059 -0.035 0.000 1.036 163 L HN 0.353 nan 8.230 nan 0.000 0.459 164 A N 0.219 123.043 122.820 0.006 0.000 1.884 164 A HA -0.200 4.121 4.320 0.000 0.000 0.219 164 A C 2.160 179.764 177.584 0.033 0.000 1.197 164 A CA 2.043 54.090 52.037 0.017 0.000 0.637 164 A CB -1.194 17.804 19.000 -0.004 0.000 0.827 164 A HN 0.410 nan 8.150 nan 0.000 0.450 165 G N -2.773 106.046 108.800 0.033 0.000 3.233 165 G HA2 0.158 4.119 3.960 0.000 0.000 0.227 165 G HA3 0.158 4.119 3.960 0.000 0.000 0.227 165 G C 0.388 175.308 174.900 0.034 0.000 1.175 165 G CA 0.123 45.237 45.100 0.024 0.000 0.781 165 G HN 0.573 nan 8.290 nan 0.000 0.542 166 H N 1.590 120.632 119.070 -0.047 0.000 2.724 166 H HA 0.282 4.838 4.556 0.000 0.000 0.278 166 H C -1.745 173.519 175.328 -0.107 0.000 1.159 166 H CA -2.114 53.894 56.048 -0.066 0.000 1.254 166 H CB 2.120 31.841 29.762 -0.068 0.000 1.412 166 H HN 0.062 nan 8.280 nan 0.000 0.488 167 P HA 0.007 nan 4.420 nan 0.000 0.245 167 P C 1.127 178.404 177.300 -0.038 0.000 1.212 167 P CA 0.420 63.530 63.100 0.016 0.000 0.774 167 P CB 0.191 31.903 31.700 0.020 0.000 0.999 168 R N -0.507 120.005 120.500 0.020 0.000 2.437 168 R HA 0.633 4.973 4.340 0.000 0.000 0.257 168 R C 1.122 177.234 176.300 -0.314 0.000 0.927 168 R CA 0.567 56.622 56.100 -0.075 0.000 1.078 168 R CB -0.442 29.899 30.300 0.069 0.000 1.161 168 R HN 0.324 nan 8.270 nan 0.000 0.529 169 A N 1.642 124.215 122.820 -0.412 0.000 2.303 169 A HA 0.675 4.995 4.320 0.000 0.000 0.320 169 A C -1.154 176.114 177.584 -0.527 0.000 1.192 169 A CA -0.609 51.108 52.037 -0.534 0.000 0.821 169 A CB 0.363 18.863 19.000 -0.833 0.000 1.188 169 A HN 0.512 nan 8.150 nan 0.000 0.492 170 H N 2.140 121.180 119.070 -0.050 0.000 2.539 170 H HA 0.283 4.839 4.556 0.000 0.000 0.332 170 H C -1.549 173.787 175.328 0.013 0.000 1.031 170 H CA -0.400 55.642 56.048 -0.011 0.000 1.206 170 H CB 1.486 31.221 29.762 -0.046 0.000 1.446 170 H HN 0.630 nan 8.280 nan 0.000 0.496 171 F N 4.622 124.579 119.950 0.011 0.000 2.424 171 F HA 0.260 4.787 4.527 0.000 0.000 0.356 171 F C -0.809 174.978 175.800 -0.023 0.000 1.110 171 F CA -0.860 57.127 58.000 -0.021 0.000 1.161 171 F CB 0.445 39.433 39.000 -0.021 0.000 1.115 171 F HN 0.342 nan 8.300 nan 0.000 0.507 172 L N 7.234 127.991 121.223 -0.777 0.000 2.343 172 L HA 0.380 4.720 4.340 0.000 0.000 0.278 172 L C -1.086 175.278 176.870 -0.844 0.000 0.996 172 L CA -0.385 54.094 54.840 -0.600 0.000 0.831 172 L CB 1.028 42.851 42.059 -0.393 0.000 1.232 172 L HN 0.542 nan 8.230 nan 0.000 0.413 173 D N 4.364 124.425 120.400 -0.564 0.000 2.393 173 D HA 0.297 4.937 4.640 0.000 0.000 0.232 173 D C 0.541 176.717 176.300 -0.207 0.000 1.192 173 D CA 0.175 53.978 54.000 -0.329 0.000 0.882 173 D CB 1.715 42.480 40.800 -0.060 0.000 1.038 173 D HN 0.716 nan 8.370 nan 0.000 0.499 174 A N 3.758 126.452 122.820 -0.210 0.000 2.278 174 A HA 0.025 4.345 4.320 0.000 0.000 0.212 174 A C 0.774 178.333 177.584 -0.042 0.000 1.213 174 A CA -0.282 51.679 52.037 -0.127 0.000 0.840 174 A CB -0.035 18.856 19.000 -0.183 0.000 0.866 174 A HN 0.449 nan 8.150 nan 0.000 0.489 175 D N 1.010 121.384 120.400 -0.042 0.000 2.336 175 D HA 0.209 4.849 4.640 0.000 0.000 0.249 175 D C -1.243 174.901 176.300 -0.259 0.000 1.213 175 D CA -1.855 52.071 54.000 -0.123 0.000 0.870 175 D CB 1.196 41.997 40.800 0.001 0.000 1.076 175 D HN 0.141 nan 8.370 nan 0.000 0.483 176 P HA 0.157 nan 4.420 nan 0.000 0.245 176 P C 0.396 177.517 177.300 -0.298 0.000 1.212 176 P CA 0.293 63.190 63.100 -0.339 0.000 0.774 176 P CB 0.413 31.907 31.700 -0.343 0.000 0.999 177 G N -0.464 108.112 108.800 -0.373 0.000 2.338 177 G HA2 -0.185 3.775 3.960 0.000 0.000 0.115 177 G HA3 -0.185 3.775 3.960 0.000 0.000 0.115 177 G C 0.243 175.072 174.900 -0.118 0.000 1.053 177 G CA -0.417 44.586 45.100 -0.162 0.000 0.733 177 G HN -0.027 nan 8.290 nan 0.000 0.482 178 F N 0.392 120.339 119.950 -0.004 0.000 2.154 178 F HA 0.001 4.528 4.527 0.000 0.000 0.301 178 F C 1.995 177.643 175.800 -0.253 0.000 1.087 178 F CA 1.112 59.056 58.000 -0.092 0.000 1.274 178 F CB -0.390 38.579 39.000 -0.053 0.000 1.009 178 F HN 0.161 nan 8.300 nan 0.000 0.485 179 V N 2.332 122.263 119.914 0.028 0.000 2.415 179 V HA 0.015 4.135 4.120 0.000 0.000 0.267 179 V C 0.330 176.419 176.094 -0.009 0.000 1.042 179 V CA -0.648 61.628 62.300 -0.040 0.000 1.000 179 V CB -0.442 31.397 31.823 0.027 0.000 1.015 179 V HN 0.116 nan 8.190 nan 0.000 0.478 180 H N 2.725 121.852 119.070 0.094 0.000 2.660 180 H HA 0.194 4.751 4.556 0.000 0.000 0.374 180 H C 1.556 176.915 175.328 0.052 0.000 1.291 180 H CA -0.286 55.805 56.048 0.072 0.000 1.437 180 H CB 0.635 30.445 29.762 0.079 0.000 1.509 180 H HN 0.583 nan 8.280 nan 0.000 0.614 181 S N 0.256 116.068 115.700 0.186 0.000 2.420 181 S HA -0.175 4.295 4.470 0.000 0.000 0.237 181 S C 1.133 175.785 174.600 0.086 0.000 1.023 181 S CA 1.616 59.877 58.200 0.102 0.000 0.991 181 S CB -0.175 63.066 63.200 0.070 0.000 0.792 181 S HN 0.718 nan 8.310 nan 0.000 0.488 182 D N 0.036 120.500 120.400 0.106 0.000 2.328 182 D HA 0.229 4.869 4.640 0.000 0.000 0.221 182 D C 1.169 177.509 176.300 0.066 0.000 1.072 182 D CA 0.612 54.658 54.000 0.076 0.000 0.850 182 D CB -0.623 40.222 40.800 0.075 0.000 0.922 182 D HN 0.374 nan 8.370 nan 0.000 0.516 183 G N 0.273 109.116 108.800 0.072 0.000 2.159 183 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 183 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 183 G C 0.400 175.316 174.900 0.026 0.000 0.977 183 G CA 0.589 45.714 45.100 0.041 0.000 0.652 183 G HN 0.819 nan 8.290 nan 0.000 0.531 184 T N -1.304 113.282 114.554 0.054 0.000 2.925 184 T HA 0.776 5.126 4.350 0.000 0.000 0.285 184 T C 0.132 174.819 174.700 -0.022 0.000 1.021 184 T CA -0.926 61.193 62.100 0.031 0.000 1.042 184 T CB 2.414 71.332 68.868 0.084 0.000 1.037 184 T HN 0.471 nan 8.240 nan 0.000 0.481 185 I N 1.984 122.546 120.570 -0.012 0.000 2.441 185 I HA 0.363 4.533 4.170 0.000 0.000 0.295 185 I C 0.570 176.783 176.117 0.159 0.000 0.994 185 I CA -0.901 60.392 61.300 -0.012 0.000 1.144 185 I CB 2.043 40.071 38.000 0.045 0.000 1.314 185 I HN 0.729 nan 8.210 nan 0.000 0.445 186 S N 4.557 120.350 115.700 0.154 0.000 2.545 186 S HA 0.071 4.541 4.470 0.000 0.000 0.275 186 S C 1.398 176.088 174.600 0.150 0.000 1.299 186 S CA -0.528 57.827 58.200 0.259 0.000 1.048 186 S CB 0.379 63.794 63.200 0.357 0.000 0.938 186 S HN 0.741 nan 8.310 nan 0.000 0.496 187 H N 4.603 123.668 119.070 -0.007 0.000 2.543 187 H HA -0.070 4.486 4.556 0.000 0.000 0.286 187 H C 0.955 176.190 175.328 -0.156 0.000 1.037 187 H CA 1.525 57.439 56.048 -0.224 0.000 1.250 187 H CB -0.435 29.163 29.762 -0.274 0.000 1.373 187 H HN 0.773 nan 8.280 nan 0.000 0.580 188 H N 0.758 119.590 119.070 -0.396 0.000 2.462 188 H HA -0.039 4.517 4.556 0.000 0.000 0.292 188 H C 1.207 176.475 175.328 -0.101 0.000 1.049 188 H CA 1.164 57.038 56.048 -0.290 0.000 1.334 188 H CB 0.284 29.948 29.762 -0.165 0.000 1.404 188 H HN 0.503 nan 8.280 nan 0.000 0.544 189 D N -0.087 120.329 120.400 0.027 0.000 2.259 189 D HA 0.063 4.703 4.640 0.000 0.000 0.216 189 D C 0.458 176.602 176.300 -0.258 0.000 0.961 189 D CA 0.613 54.571 54.000 -0.069 0.000 0.878 189 D CB 0.653 41.415 40.800 -0.063 0.000 1.009 189 D HN 0.226 nan 8.370 nan 0.000 0.490 190 M N 0.984 120.417 119.600 -0.278 0.000 2.067 190 M HA 0.169 4.649 4.480 0.000 0.000 0.286 190 M C -0.070 175.987 176.300 -0.405 0.000 0.922 190 M CA -0.723 54.337 55.300 -0.400 0.000 0.937 190 M CB 2.101 34.446 32.600 -0.425 0.000 1.550 190 M HN -0.065 nan 8.290 nan 0.000 0.433 191 Y N 0.852 121.020 120.300 -0.220 0.000 2.333 191 Y HA -0.117 4.434 4.550 0.000 0.000 0.290 191 Y C 1.021 176.699 175.900 -0.370 0.000 1.144 191 Y CA 1.428 59.399 58.100 -0.215 0.000 1.228 191 Y CB -0.560 37.843 38.460 -0.094 0.000 0.985 191 Y HN 0.644 nan 8.280 nan 0.000 0.542 192 D N -2.582 117.472 120.400 -0.577 0.000 2.571 192 D HA 0.002 4.642 4.640 0.000 0.000 0.239 192 D C -0.410 175.654 176.300 -0.393 0.000 1.267 192 D CA -0.898 52.851 54.000 -0.418 0.000 0.823 192 D CB -1.187 39.559 40.800 -0.091 0.000 1.056 192 D HN 0.414 nan 8.370 nan 0.000 0.494 193 Y N -0.848 119.347 120.300 -0.175 0.000 4.177 193 Y HA -0.260 4.290 4.550 0.000 0.000 0.227 193 Y C 0.745 176.505 175.900 -0.233 0.000 1.154 193 Y CA 0.724 58.719 58.100 -0.174 0.000 1.887 193 Y CB -1.950 36.450 38.460 -0.100 0.000 1.594 193 Y HN 0.362 nan 8.280 nan 0.000 0.668 194 L N -1.906 119.140 121.223 -0.294 0.000 2.186 194 L HA 0.394 4.734 4.340 0.000 0.000 0.182 194 L C 0.487 177.017 176.870 -0.566 0.000 1.190 194 L CA 0.524 55.127 54.840 -0.395 0.000 1.051 194 L CB 0.260 42.062 42.059 -0.429 0.000 2.162 194 L HN 0.139 nan 8.230 nan 0.000 0.494 195 H N 1.155 119.920 119.070 -0.507 0.000 2.525 195 H HA 0.549 5.105 4.556 0.000 0.000 0.339 195 H C -0.583 174.353 175.328 -0.654 0.000 1.109 195 H CA -0.330 55.387 56.048 -0.552 0.000 1.352 195 H CB 0.711 30.147 29.762 -0.544 0.000 1.461 195 H HN 0.109 nan 8.280 nan 0.000 0.533 196 L N 2.635 123.604 121.223 -0.423 0.000 2.349 196 L HA 0.155 4.495 4.340 0.000 0.000 0.275 196 L C 0.678 177.483 176.870 -0.108 0.000 1.115 196 L CA -0.517 54.023 54.840 -0.499 0.000 0.820 196 L CB 0.747 42.193 42.059 -1.021 0.000 1.135 196 L HN 0.748 nan 8.230 nan 0.000 0.445 197 S N 2.284 118.000 115.700 0.027 0.000 2.634 197 S HA 0.317 4.787 4.470 0.000 0.000 0.261 197 S C 1.499 176.254 174.600 0.259 0.000 1.271 197 S CA -0.039 58.304 58.200 0.238 0.000 0.985 197 S CB 1.136 64.440 63.200 0.172 0.000 0.968 197 S HN 0.697 nan 8.310 nan 0.000 0.568 198 R N -0.072 120.581 120.500 0.254 0.000 2.103 198 R HA -0.094 4.247 4.340 0.000 0.000 0.242 198 R C 2.293 178.730 176.300 0.228 0.000 1.142 198 R CA 2.033 58.283 56.100 0.250 0.000 0.960 198 R CB -2.003 28.384 30.300 0.146 0.000 0.858 198 R HN 0.791 nan 8.270 nan 0.000 0.439 199 L N 0.092 121.415 121.223 0.166 0.000 2.093 199 L HA 0.144 4.484 4.340 0.000 0.000 0.208 199 L C 2.595 179.583 176.870 0.196 0.000 1.085 199 L CA 2.275 57.206 54.840 0.152 0.000 0.755 199 L CB -0.809 41.318 42.059 0.112 0.000 0.904 199 L HN 0.364 nan 8.230 nan 0.000 0.435 200 G N -2.047 106.849 108.800 0.160 0.000 2.421 200 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 200 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 200 G C 1.278 176.329 174.900 0.251 0.000 1.143 200 G CA 0.599 45.792 45.100 0.156 0.000 0.784 200 G HN 0.439 nan 8.290 nan 0.000 0.541 201 Y N 1.719 122.152 120.300 0.221 0.000 2.314 201 Y HA -0.045 4.506 4.550 0.000 0.000 0.293 201 Y C 3.176 179.222 175.900 0.242 0.000 1.129 201 Y CA 1.245 59.499 58.100 0.257 0.000 1.201 201 Y CB -0.543 38.053 38.460 0.225 0.000 0.999 201 Y HN 0.134 nan 8.280 nan 0.000 0.541 202 T N 1.610 116.369 114.554 0.343 0.000 2.570 202 T HA -0.183 4.167 4.350 0.000 0.000 0.266 202 T C -0.264 174.553 174.700 0.195 0.000 1.071 202 T CA 2.218 64.450 62.100 0.220 0.000 1.172 202 T CB -1.463 67.495 68.868 0.149 0.000 0.864 202 T HN 0.283 nan 8.240 nan 0.000 0.421 203 P HA 0.052 nan 4.420 nan 0.000 0.219 203 P C 1.666 179.057 177.300 0.152 0.000 1.150 203 P CA 0.683 63.859 63.100 0.128 0.000 0.814 203 P CB -0.218 31.527 31.700 0.076 0.000 0.787 204 V N 0.730 120.797 119.914 0.255 0.000 2.237 204 V HA -0.251 3.870 4.120 0.000 0.000 0.245 204 V C 2.900 179.164 176.094 0.283 0.000 1.046 204 V CA 2.284 64.753 62.300 0.282 0.000 1.007 204 V CB -1.496 30.605 31.823 0.464 0.000 0.638 204 V HN 0.173 nan 8.190 nan 0.000 0.445 205 C N -0.692 118.842 119.300 0.390 0.000 2.435 205 C HA -0.093 4.367 4.460 0.000 0.000 0.279 205 C C 2.872 178.049 174.990 0.312 0.000 1.321 205 C CA 0.972 60.272 59.018 0.471 0.000 1.752 205 C CB -1.188 26.848 27.740 0.493 0.000 1.959 205 C HN 0.529 nan 8.230 nan 0.000 0.500 206 R N 1.327 121.930 120.500 0.173 0.000 2.073 206 R HA -0.086 4.254 4.340 0.000 0.000 0.234 206 R C 2.276 178.646 176.300 0.116 0.000 1.134 206 R CA 1.765 57.919 56.100 0.090 0.000 0.952 206 R CB -0.426 29.905 30.300 0.052 0.000 0.850 206 R HN 0.470 nan 8.270 nan 0.000 0.433 207 A N 0.546 123.425 122.820 0.097 0.000 1.902 207 A HA -0.152 4.168 4.320 0.000 0.000 0.217 207 A C 2.005 179.622 177.584 0.055 0.000 1.181 207 A CA 1.345 53.410 52.037 0.047 0.000 0.623 207 A CB -0.666 18.335 19.000 0.002 0.000 0.818 207 A HN 0.366 nan 8.150 nan 0.000 0.443 208 L N -0.675 120.617 121.223 0.116 0.000 2.017 208 L HA -0.182 4.158 4.340 0.000 0.000 0.208 208 L C 2.399 179.402 176.870 0.222 0.000 1.073 208 L CA 2.675 57.589 54.840 0.122 0.000 0.745 208 L CB -0.886 41.274 42.059 0.168 0.000 0.894 208 L HN 0.641 nan 8.230 nan 0.000 0.432 209 H N -1.039 118.180 119.070 0.248 0.000 2.352 209 H HA -0.141 4.415 4.556 0.000 0.000 0.299 209 H C 2.025 177.371 175.328 0.029 0.000 1.097 209 H CA 1.806 57.936 56.048 0.138 0.000 1.311 209 H CB 0.233 29.930 29.762 -0.109 0.000 1.377 209 H HN 0.438 nan 8.280 nan 0.000 0.504 210 S N 0.716 116.453 115.700 0.062 0.000 2.356 210 S HA -0.140 4.330 4.470 0.000 0.000 0.223 210 S C 2.256 176.803 174.600 -0.087 0.000 1.032 210 S CA 1.102 59.291 58.200 -0.019 0.000 1.005 210 S CB -0.409 62.802 63.200 0.018 0.000 0.867 210 S HN 0.307 nan 8.310 nan 0.000 0.449 211 L N 1.472 122.649 121.223 -0.076 0.000 2.017 211 L HA -0.016 4.324 4.340 0.000 0.000 0.208 211 L C 1.920 178.702 176.870 -0.147 0.000 1.073 211 L CA 1.520 56.288 54.840 -0.121 0.000 0.745 211 L CB -0.718 41.263 42.059 -0.130 0.000 0.894 211 L HN 0.166 nan 8.230 nan 0.000 0.432 212 L N -0.836 120.311 121.223 -0.126 0.000 2.079 212 L HA -0.211 4.129 4.340 0.000 0.000 0.210 212 L C 2.439 179.212 176.870 -0.162 0.000 1.081 212 L CA 1.443 56.206 54.840 -0.128 0.000 0.752 212 L CB -1.280 40.746 42.059 -0.055 0.000 0.896 212 L HN 0.300 nan 8.230 nan 0.000 0.433 213 L N -0.370 120.713 121.223 -0.232 0.000 2.056 213 L HA -0.225 4.115 4.340 0.000 0.000 0.207 213 L C 3.030 179.818 176.870 -0.136 0.000 1.078 213 L CA 2.147 56.855 54.840 -0.219 0.000 0.749 213 L CB -1.091 40.796 42.059 -0.287 0.000 0.901 213 L HN 0.303 nan 8.230 nan 0.000 0.433 214 R N 0.176 120.599 120.500 -0.128 0.000 2.082 214 R HA -0.168 4.172 4.340 0.000 0.000 0.234 214 R C 2.235 178.470 176.300 -0.109 0.000 1.136 214 R CA 1.970 58.006 56.100 -0.107 0.000 0.935 214 R CB -1.530 28.703 30.300 -0.112 0.000 0.842 214 R HN 0.491 nan 8.270 nan 0.000 0.430 215 L N -0.176 120.963 121.223 -0.141 0.000 2.083 215 L HA -0.018 4.322 4.340 0.000 0.000 0.209 215 L C 1.268 178.093 176.870 -0.076 0.000 1.083 215 L CA 0.340 55.102 54.840 -0.131 0.000 0.752 215 L CB -0.639 41.314 42.059 -0.176 0.000 0.899 215 L HN 0.245 nan 8.230 nan 0.000 0.433 216 L N 0.000 121.178 121.223 -0.075 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 216 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502