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 2vol_1_B DATA FIRST_RESID 7 DATA SEQUENCE HMVHITLDRN TANSWLIISK DRRQVRMGDT HQNVSDNKER FSNYPMVLGA DATA SEQUENCE QRFSSGKMYW EVDVTQKEAW DLGVCRDSVQ RKGQFSLSPE NGFWTIWLWQ DATA SEQUENCE KSYEAGTSPQ TTLHIQVPPC QIGIFVDYEA GVVSFYNITD HGSLIYTFSE DATA SEQUENCE CVFAGPLRPF FNVGFNYSGG NAAPLKLCPL 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.471 175.328 0.239 0.000 0.993 7 H CA 0.000 56.138 56.048 0.151 0.000 1.023 7 H CB 0.000 29.883 29.762 0.201 0.000 1.292 8 M N 2.020 121.804 119.600 0.307 0.000 2.250 8 M HA 0.203 4.681 4.480 -0.004 0.000 0.337 8 M C -0.520 175.944 176.300 0.272 0.000 1.161 8 M CA 0.670 56.193 55.300 0.372 0.000 1.088 8 M CB 0.295 33.086 32.600 0.318 0.000 1.639 8 M HN -0.018 nan 8.290 nan 0.000 0.447 9 V N 3.854 123.935 119.914 0.279 0.000 2.925 9 V HA 0.275 4.392 4.120 -0.004 0.000 0.311 9 V C -0.664 175.556 176.094 0.210 0.000 1.104 9 V CA -0.868 61.566 62.300 0.225 0.000 0.954 9 V CB 1.852 33.789 31.823 0.190 0.000 1.022 9 V HN 0.742 nan 8.190 nan 0.000 0.427 10 H N 5.106 124.237 119.070 0.102 0.000 2.787 10 H HA 0.391 4.944 4.556 -0.004 0.000 0.275 10 H C -0.929 174.416 175.328 0.029 0.000 1.183 10 H CA -0.460 55.629 56.048 0.068 0.000 1.290 10 H CB 0.654 30.448 29.762 0.053 0.000 1.438 10 H HN 0.351 nan 8.280 nan 0.000 0.487 11 I N 4.843 125.282 120.570 -0.218 0.000 2.428 11 I HA 0.080 4.247 4.170 -0.004 0.000 0.289 11 I C 0.956 176.952 176.117 -0.202 0.000 1.019 11 I CA -0.206 60.977 61.300 -0.194 0.000 1.351 11 I CB 1.336 39.156 38.000 -0.300 0.000 1.412 11 I HN 0.518 nan 8.210 nan 0.000 0.513 12 T N 4.067 118.556 114.554 -0.109 0.000 2.906 12 T HA 0.628 4.975 4.350 -0.004 0.000 0.295 12 T C -0.443 174.204 174.700 -0.089 0.000 1.061 12 T CA -0.898 61.147 62.100 -0.092 0.000 1.000 12 T CB 1.884 70.743 68.868 -0.015 0.000 1.103 12 T HN 0.092 nan 8.240 nan 0.000 0.486 13 L N 2.332 123.487 121.223 -0.115 0.000 2.395 13 L HA 0.456 4.794 4.340 -0.004 0.000 0.269 13 L C 0.444 177.288 176.870 -0.042 0.000 1.133 13 L CA -0.036 54.744 54.840 -0.101 0.000 0.812 13 L CB 0.578 42.540 42.059 -0.161 0.000 1.125 13 L HN 0.870 nan 8.230 nan 0.000 0.452 14 D N 2.299 122.696 120.400 -0.004 0.000 2.467 14 D HA 0.177 4.814 4.640 -0.004 0.000 0.220 14 D C 1.195 177.507 176.300 0.019 0.000 1.103 14 D CA -0.317 53.687 54.000 0.007 0.000 0.886 14 D CB 0.526 41.336 40.800 0.016 0.000 1.025 14 D HN 0.374 nan 8.370 nan 0.000 0.514 15 R N 2.334 122.835 120.500 0.002 0.000 2.174 15 R HA -0.206 4.132 4.340 -0.004 0.000 0.253 15 R C 1.033 177.346 176.300 0.021 0.000 1.165 15 R CA 1.230 57.334 56.100 0.006 0.000 0.984 15 R CB -0.020 30.277 30.300 -0.005 0.000 0.873 15 R HN 0.394 nan 8.270 nan 0.000 0.456 16 N N -0.469 118.243 118.700 0.020 0.000 2.459 16 N HA -0.082 4.655 4.740 -0.004 0.000 0.181 16 N C 1.521 177.051 175.510 0.034 0.000 1.046 16 N CA 1.547 54.609 53.050 0.019 0.000 0.904 16 N CB 0.006 38.496 38.487 0.006 0.000 0.964 16 N HN 0.396 nan 8.380 nan 0.000 0.444 17 T N -3.104 111.488 114.554 0.063 0.000 3.065 17 T HA 0.368 4.716 4.350 -0.004 0.000 0.252 17 T C 0.772 175.600 174.700 0.214 0.000 1.099 17 T CA -0.286 61.881 62.100 0.111 0.000 1.063 17 T CB 0.044 69.013 68.868 0.169 0.000 0.948 17 T HN 0.095 nan 8.240 nan 0.000 0.506 18 A N 2.765 125.675 122.820 0.151 0.000 2.488 18 A HA 0.306 4.623 4.320 -0.004 0.000 0.249 18 A C 0.678 178.357 177.584 0.159 0.000 1.083 18 A CA -0.585 51.541 52.037 0.149 0.000 0.768 18 A CB -0.244 18.793 19.000 0.062 0.000 1.017 18 A HN 0.566 nan 8.150 nan 0.000 0.496 19 N N 1.901 120.717 118.700 0.193 0.000 2.232 19 N HA -0.109 4.628 4.740 -0.004 0.000 0.251 19 N C 1.104 176.681 175.510 0.112 0.000 1.242 19 N CA 0.918 54.071 53.050 0.173 0.000 0.837 19 N CB 0.547 39.114 38.487 0.134 0.000 1.079 19 N HN 0.689 nan 8.380 nan 0.000 0.461 20 S N 2.483 118.229 115.700 0.078 0.000 2.607 20 S HA -0.001 4.466 4.470 -0.004 0.000 0.224 20 S C 0.859 175.296 174.600 -0.272 0.000 0.969 20 S CA -0.188 57.920 58.200 -0.154 0.000 0.927 20 S CB -0.311 62.664 63.200 -0.374 0.000 0.772 20 S HN 0.690 nan 8.310 nan 0.000 0.533 21 W N 1.637 122.833 121.300 -0.175 0.000 3.197 21 W HA 0.483 5.143 4.660 -0.000 0.000 0.274 21 W C 0.323 176.797 176.519 -0.075 0.000 1.297 21 W CA -0.730 56.550 57.345 -0.110 0.000 1.662 21 W CB -0.121 29.316 29.460 -0.039 0.000 1.106 21 W HN 0.179 nan 8.180 nan 0.000 0.663 22 L N 1.168 122.451 121.223 0.099 0.000 2.357 22 L HA 0.393 4.730 4.340 -0.004 0.000 0.273 22 L C 0.037 176.910 176.870 0.006 0.000 1.080 22 L CA -0.692 54.175 54.840 0.045 0.000 0.803 22 L CB 1.085 43.153 42.059 0.016 0.000 1.174 22 L HN -0.293 nan 8.230 nan 0.000 0.443 23 I N 3.958 124.528 120.570 -0.000 0.000 2.390 23 I HA 0.373 4.540 4.170 -0.004 0.000 0.283 23 I C -0.389 175.712 176.117 -0.027 0.000 1.016 23 I CA -0.202 61.091 61.300 -0.012 0.000 1.151 23 I CB 1.275 39.275 38.000 -0.001 0.000 1.293 23 I HN 0.403 nan 8.210 nan 0.000 0.458 24 I N 5.026 125.576 120.570 -0.034 0.000 2.359 24 I HA 0.231 4.398 4.170 -0.004 0.000 0.294 24 I C 0.982 177.075 176.117 -0.040 0.000 0.987 24 I CA -0.358 60.912 61.300 -0.050 0.000 1.225 24 I CB 1.944 39.911 38.000 -0.053 0.000 1.366 24 I HN 0.640 nan 8.210 nan 0.000 0.466 25 S N 5.097 120.770 115.700 -0.045 0.000 2.598 25 S HA -0.004 4.464 4.470 -0.004 0.000 0.256 25 S C 1.097 175.682 174.600 -0.026 0.000 1.350 25 S CA -0.213 57.968 58.200 -0.031 0.000 0.984 25 S CB 0.809 63.990 63.200 -0.031 0.000 0.930 25 S HN 0.819 nan 8.310 nan 0.000 0.577 26 K N 0.502 120.892 120.400 -0.016 0.000 2.103 26 K HA -0.136 4.181 4.320 -0.004 0.000 0.204 26 K C 1.270 177.865 176.600 -0.008 0.000 1.052 26 K CA 1.631 57.911 56.287 -0.011 0.000 0.945 26 K CB -0.491 32.005 32.500 -0.006 0.000 0.722 26 K HN 0.816 nan 8.250 nan 0.000 0.443 27 D N 0.300 120.697 120.400 -0.006 0.000 2.363 27 D HA -0.112 4.525 4.640 -0.004 0.000 0.226 27 D C -0.095 176.202 176.300 -0.004 0.000 1.020 27 D CA 0.253 54.257 54.000 0.006 0.000 0.892 27 D CB -0.201 40.610 40.800 0.019 0.000 0.900 27 D HN 0.245 nan 8.370 nan 0.000 0.531 28 R N -0.807 119.676 120.500 -0.028 0.000 3.758 28 R HA -0.176 4.161 4.340 -0.004 0.000 0.299 28 R C 0.555 176.800 176.300 -0.091 0.000 1.182 28 R CA 0.723 56.790 56.100 -0.056 0.000 0.809 28 R CB -1.430 28.844 30.300 -0.043 0.000 1.249 28 R HN 0.238 nan 8.270 nan 0.000 0.497 29 R N 0.277 120.727 120.500 -0.083 0.000 2.334 29 R HA 0.148 4.486 4.340 -0.004 0.000 0.212 29 R C 0.300 176.522 176.300 -0.131 0.000 0.897 29 R CA 0.473 56.504 56.100 -0.115 0.000 1.056 29 R CB 0.574 30.829 30.300 -0.074 0.000 1.046 29 R HN 0.416 nan 8.270 nan 0.000 0.513 30 Q N -0.095 119.636 119.800 -0.115 0.000 2.451 30 Q HA 0.568 4.906 4.340 -0.004 0.000 0.281 30 Q C -1.529 174.397 176.000 -0.123 0.000 1.099 30 Q CA -0.732 55.002 55.803 -0.115 0.000 0.806 30 Q CB 3.531 32.228 28.738 -0.067 0.000 1.419 30 Q HN -0.133 nan 8.270 nan 0.000 0.427 31 V N 1.396 121.235 119.914 -0.124 0.000 2.891 31 V HA 0.739 4.857 4.120 -0.004 0.000 0.304 31 V C -1.827 174.228 176.094 -0.064 0.000 1.171 31 V CA -0.447 61.790 62.300 -0.104 0.000 0.943 31 V CB 2.116 33.846 31.823 -0.155 0.000 1.037 31 V HN 0.856 nan 8.190 nan 0.000 0.427 32 R N 4.525 125.004 120.500 -0.036 0.000 2.808 32 R HA 0.760 5.098 4.340 -0.004 0.000 0.272 32 R C -1.120 175.182 176.300 0.004 0.000 0.995 32 R CA -1.047 55.046 56.100 -0.012 0.000 0.917 32 R CB 1.879 32.180 30.300 0.002 0.000 1.217 32 R HN 0.658 nan 8.270 nan 0.000 0.471 33 M N 1.988 121.596 119.600 0.013 0.000 2.146 33 M HA 0.358 4.836 4.480 -0.004 0.000 0.352 33 M C -0.325 176.032 176.300 0.094 0.000 1.343 33 M CA -0.062 55.260 55.300 0.037 0.000 1.115 33 M CB 1.180 33.774 32.600 -0.010 0.000 1.657 33 M HN 0.791 nan 8.290 nan 0.000 0.471 34 G N 3.155 112.048 108.800 0.155 0.000 2.476 34 G HA2 0.249 4.207 3.960 -0.004 0.000 0.286 34 G HA3 0.249 4.207 3.960 -0.004 0.000 0.286 34 G C 0.079 175.171 174.900 0.320 0.000 1.177 34 G CA -0.665 44.541 45.100 0.177 0.000 0.870 34 G HN 0.796 nan 8.290 nan 0.000 0.528 35 D N -1.035 119.515 120.400 0.250 0.000 2.312 35 D HA 0.003 4.640 4.640 -0.004 0.000 0.211 35 D C 1.149 177.719 176.300 0.450 0.000 0.964 35 D CA 1.200 55.390 54.000 0.317 0.000 0.877 35 D CB 0.445 41.359 40.800 0.189 0.000 0.924 35 D HN 0.352 nan 8.370 nan 0.000 0.515 36 T N -1.027 113.647 114.554 0.199 0.000 2.903 36 T HA 0.083 4.430 4.350 -0.004 0.000 0.299 36 T C -0.644 173.458 174.700 -0.997 0.000 1.093 36 T CA -0.758 61.184 62.100 -0.264 0.000 1.002 36 T CB 1.622 70.421 68.868 -0.114 0.000 1.127 36 T HN -0.004 nan 8.240 nan 0.000 0.488 37 H N 2.352 120.253 119.070 -1.947 0.000 3.134 37 H HA -0.011 4.544 4.556 -0.001 0.000 0.326 37 H C 0.411 175.348 175.328 -0.652 0.000 1.017 37 H CA 1.054 56.211 56.048 -1.485 0.000 1.359 37 H CB 1.154 30.395 29.762 -0.869 0.000 1.300 37 H HN 0.713 nan 8.280 nan 0.000 0.596 38 Q N 3.482 122.924 119.800 -0.597 0.000 2.217 38 Q HA 0.047 4.384 4.340 -0.004 0.000 0.217 38 Q C -0.100 175.846 176.000 -0.090 0.000 0.844 38 Q CA 0.385 56.031 55.803 -0.262 0.000 0.957 38 Q CB 0.044 28.638 28.738 -0.239 0.000 1.127 38 Q HN 0.931 nan 8.270 nan 0.000 0.503 39 N N -1.176 117.572 118.700 0.080 0.000 2.791 39 N HA -0.166 4.572 4.740 -0.004 0.000 0.250 39 N C -1.624 173.905 175.510 0.032 0.000 1.082 39 N CA 0.449 53.550 53.050 0.086 0.000 0.680 39 N CB -0.782 37.718 38.487 0.023 0.000 0.918 39 N HN 0.159 nan 8.380 nan 0.000 0.555 40 V N 0.415 120.355 119.914 0.044 0.000 3.130 40 V HA 0.783 4.900 4.120 -0.004 0.000 0.310 40 V C -0.254 175.873 176.094 0.054 0.000 1.158 40 V CA 0.118 62.433 62.300 0.025 0.000 1.029 40 V CB 2.150 33.972 31.823 -0.003 0.000 1.057 40 V HN 0.418 nan 8.190 nan 0.000 0.436 41 S N 3.243 118.966 115.700 0.038 0.000 2.545 41 S HA 0.414 4.882 4.470 -0.004 0.000 0.275 41 S C -0.344 174.285 174.600 0.048 0.000 1.299 41 S CA -0.605 57.621 58.200 0.043 0.000 1.048 41 S CB 0.804 64.019 63.200 0.025 0.000 0.938 41 S HN 0.952 nan 8.310 nan 0.000 0.496 42 D N 1.170 121.608 120.400 0.063 0.000 2.358 42 D HA 0.297 4.934 4.640 -0.004 0.000 0.244 42 D C -0.086 176.235 176.300 0.035 0.000 1.163 42 D CA -0.440 53.595 54.000 0.058 0.000 0.945 42 D CB 0.351 41.200 40.800 0.081 0.000 1.152 42 D HN 0.802 nan 8.370 nan 0.000 0.451 43 N N -2.259 116.457 118.700 0.027 0.000 3.039 43 N HA 0.167 4.905 4.740 -0.004 0.000 0.257 43 N C 0.066 175.576 175.510 0.000 0.000 1.497 43 N CA -0.978 52.078 53.050 0.010 0.000 0.861 43 N CB 1.347 39.837 38.487 0.004 0.000 1.479 43 N HN 0.316 nan 8.380 nan 0.000 0.547 44 K N -0.869 119.523 120.400 -0.014 0.000 2.432 44 K HA 0.077 4.394 4.320 -0.004 0.000 0.196 44 K C 0.363 176.922 176.600 -0.067 0.000 1.038 44 K CA 0.929 57.198 56.287 -0.029 0.000 0.986 44 K CB -0.032 32.452 32.500 -0.027 0.000 0.782 44 K HN 0.569 nan 8.250 nan 0.000 0.485 45 E N 1.308 121.465 120.200 -0.071 0.000 2.299 45 E HA -0.038 4.310 4.350 -0.004 0.000 0.193 45 E C 0.459 176.953 176.600 -0.176 0.000 0.998 45 E CA -0.036 56.291 56.400 -0.122 0.000 0.851 45 E CB 0.232 29.890 29.700 -0.070 0.000 0.795 45 E HN 0.196 nan 8.360 nan 0.000 0.492 46 R N 0.993 121.447 120.500 -0.077 0.000 2.234 46 R HA 0.118 4.456 4.340 -0.004 0.000 0.324 46 R C -0.913 175.405 176.300 0.030 0.000 1.054 46 R CA -0.326 55.781 56.100 0.011 0.000 0.912 46 R CB 0.237 30.569 30.300 0.055 0.000 1.030 46 R HN -0.193 nan 8.270 nan 0.000 0.455 47 F N 2.970 123.007 119.950 0.146 0.000 2.578 47 F HA -0.057 4.466 4.527 -0.005 0.000 0.381 47 F C 1.786 177.662 175.800 0.127 0.000 1.069 47 F CA 0.613 58.730 58.000 0.194 0.000 1.231 47 F CB 1.208 40.369 39.000 0.269 0.000 1.086 47 F HN 0.717 nan 8.300 nan 0.000 0.564 48 S N 0.930 116.796 115.700 0.278 0.000 2.427 48 S HA -0.051 4.417 4.470 -0.004 0.000 0.224 48 S C 1.250 175.875 174.600 0.041 0.000 1.047 48 S CA 0.592 58.880 58.200 0.147 0.000 0.953 48 S CB -0.096 63.170 63.200 0.110 0.000 0.824 48 S HN 0.633 nan 8.310 nan 0.000 0.502 49 N N 0.076 118.685 118.700 -0.153 0.000 2.282 49 N HA 0.327 5.064 4.740 -0.004 0.000 0.185 49 N C -0.921 174.255 175.510 -0.558 0.000 1.099 49 N CA 0.150 52.918 53.050 -0.471 0.000 0.878 49 N CB 0.314 38.264 38.487 -0.894 0.000 0.993 49 N HN 0.551 nan 8.380 nan 0.000 0.481 50 Y N -1.311 118.987 120.300 -0.003 0.000 2.581 50 Y HA 0.437 4.985 4.550 -0.003 0.000 0.345 50 Y C -2.308 173.396 175.900 -0.327 0.000 1.036 50 Y CA -2.663 55.270 58.100 -0.279 0.000 1.042 50 Y CB 1.760 40.033 38.460 -0.312 0.000 1.289 50 Y HN -0.222 nan 8.280 nan 0.000 0.471 51 P HA 0.132 nan 4.420 nan 0.000 0.232 51 P C -0.895 176.276 177.300 -0.215 0.000 1.738 51 P CA 0.651 63.569 63.100 -0.303 0.000 0.948 51 P CB -0.291 31.137 31.700 -0.453 0.000 1.943 52 M N -0.032 119.459 119.600 -0.182 0.000 2.644 52 M HA 0.609 5.087 4.480 -0.004 0.000 0.316 52 M C -0.359 175.867 176.300 -0.122 0.000 1.200 52 M CA -0.956 54.129 55.300 -0.358 0.000 0.944 52 M CB 2.756 34.870 32.600 -0.810 0.000 1.691 52 M HN -0.197 nan 8.290 nan 0.000 0.471 53 V N 2.911 122.761 119.914 -0.105 0.000 3.077 53 V HA 0.573 4.691 4.120 -0.004 0.000 0.299 53 V C -1.733 174.517 176.094 0.260 0.000 1.276 53 V CA -0.686 61.708 62.300 0.156 0.000 0.993 53 V CB 2.373 34.230 31.823 0.056 0.000 1.076 53 V HN 0.784 nan 8.190 nan 0.000 0.434 54 L N 4.440 125.875 121.223 0.353 0.000 2.358 54 L HA 0.824 5.161 4.340 -0.004 0.000 0.268 54 L C 0.947 177.967 176.870 0.251 0.000 1.032 54 L CA -0.375 54.668 54.840 0.340 0.000 0.805 54 L CB 1.334 43.580 42.059 0.310 0.000 1.253 54 L HN 0.757 nan 8.230 nan 0.000 0.452 55 G N -0.569 108.370 108.800 0.232 0.000 2.448 55 G HA2 0.428 4.385 3.960 -0.004 0.000 0.285 55 G HA3 0.428 4.385 3.960 -0.004 0.000 0.285 55 G C 0.667 175.553 174.900 -0.024 0.000 1.176 55 G CA 0.121 45.283 45.100 0.102 0.000 0.852 55 G HN 0.832 nan 8.290 nan 0.000 0.530 56 A N 0.978 123.765 122.820 -0.055 0.000 1.930 56 A HA 0.072 4.390 4.320 -0.004 0.000 0.217 56 A C 1.524 179.027 177.584 -0.134 0.000 1.175 56 A CA 0.928 52.923 52.037 -0.070 0.000 0.627 56 A CB -0.327 18.646 19.000 -0.044 0.000 0.815 56 A HN 0.598 nan 8.150 nan 0.000 0.443 57 Q N -0.038 119.646 119.800 -0.193 0.000 2.421 57 Q HA 0.459 4.797 4.340 -0.004 0.000 0.255 57 Q C -0.315 175.321 176.000 -0.607 0.000 1.013 57 Q CA 0.790 56.405 55.803 -0.313 0.000 0.895 57 Q CB 0.429 29.032 28.738 -0.225 0.000 1.271 57 Q HN 0.488 nan 8.270 nan 0.000 0.460 58 R N 1.539 121.670 120.500 -0.615 0.000 2.575 58 R HA 0.583 4.921 4.340 -0.004 0.000 0.293 58 R C -1.115 174.864 176.300 -0.535 0.000 0.983 58 R CA -0.489 55.249 56.100 -0.603 0.000 0.887 58 R CB 1.336 31.473 30.300 -0.272 0.000 1.184 58 R HN 0.490 nan 8.270 nan 0.000 0.445 59 F N -0.136 119.773 119.950 -0.067 0.000 2.540 59 F HA 0.404 4.928 4.527 -0.004 0.000 0.317 59 F C 0.675 176.373 175.800 -0.171 0.000 1.104 59 F CA -0.901 57.039 58.000 -0.100 0.000 0.913 59 F CB 2.456 41.418 39.000 -0.064 0.000 1.170 59 F HN 0.365 nan 8.300 nan 0.000 0.450 60 S N 0.605 116.212 115.700 -0.155 0.000 2.819 60 S HA 0.297 4.765 4.470 -0.004 0.000 0.249 60 S C -0.328 173.656 174.600 -1.027 0.000 1.030 60 S CA -0.193 57.633 58.200 -0.624 0.000 1.052 60 S CB 0.248 63.252 63.200 -0.326 0.000 1.017 60 S HN 0.708 nan 8.310 nan 0.000 0.576 61 S N -0.426 114.914 115.700 -0.600 0.000 2.636 61 S HA 0.815 5.282 4.470 -0.004 0.000 0.266 61 S C -0.039 174.488 174.600 -0.121 0.000 1.147 61 S CA -0.356 57.616 58.200 -0.380 0.000 0.815 61 S CB 0.808 63.873 63.200 -0.224 0.000 1.119 61 S HN 1.148 nan 8.310 nan 0.000 0.470 62 G N 0.603 109.369 108.800 -0.057 0.000 2.741 62 G HA2 0.017 3.975 3.960 -0.004 0.000 0.222 62 G HA3 0.017 3.975 3.960 -0.004 0.000 0.222 62 G C -1.301 173.498 174.900 -0.168 0.000 1.364 62 G CA -0.346 44.699 45.100 -0.092 0.000 0.866 62 G HN 0.875 nan 8.290 nan 0.000 0.555 63 K N -0.497 119.739 120.400 -0.272 0.000 2.376 63 K HA 0.681 4.998 4.320 -0.004 0.000 0.257 63 K C -0.591 175.821 176.600 -0.313 0.000 0.939 63 K CA -0.666 55.353 56.287 -0.447 0.000 0.809 63 K CB 1.636 33.718 32.500 -0.698 0.000 1.121 63 K HN 0.399 nan 8.250 nan 0.000 0.425 64 M N 2.534 121.940 119.600 -0.323 0.000 2.457 64 M HA 0.383 4.861 4.480 -0.004 0.000 0.300 64 M C -1.502 174.887 176.300 0.149 0.000 1.141 64 M CA -0.667 54.548 55.300 -0.140 0.000 0.901 64 M CB 1.710 33.963 32.600 -0.578 0.000 1.687 64 M HN 0.524 nan 8.290 nan 0.000 0.449 65 Y N 2.401 122.840 120.300 0.232 0.000 2.433 65 Y HA 0.714 5.262 4.550 -0.004 0.000 0.337 65 Y C -2.122 173.995 175.900 0.363 0.000 1.026 65 Y CA -0.841 57.398 58.100 0.231 0.000 1.037 65 Y CB 1.277 39.901 38.460 0.274 0.000 1.245 65 Y HN 0.841 nan 8.280 nan 0.000 0.443 66 W N 3.792 124.714 121.300 -0.631 0.000 3.062 66 W HA 0.808 5.465 4.660 -0.004 0.000 0.336 66 W C -1.930 174.239 176.519 -0.584 0.000 1.224 66 W CA -1.011 56.044 57.345 -0.484 0.000 1.159 66 W CB 1.071 30.455 29.460 -0.126 0.000 1.454 66 W HN 0.513 nan 8.180 nan 0.000 0.569 67 E N 0.814 120.941 120.200 -0.120 0.000 2.244 67 E HA 0.634 4.982 4.350 -0.004 0.000 0.266 67 E C -1.367 175.286 176.600 0.088 0.000 0.914 67 E CA -1.367 54.980 56.400 -0.088 0.000 0.794 67 E CB 2.834 32.519 29.700 -0.024 0.000 1.210 67 E HN 0.324 nan 8.360 nan 0.000 0.414 68 V N 1.065 121.006 119.914 0.046 0.000 2.577 68 V HA 0.194 4.312 4.120 -0.004 0.000 0.303 68 V C -0.563 175.507 176.094 -0.039 0.000 1.042 68 V CA -1.037 61.295 62.300 0.054 0.000 0.872 68 V CB 1.860 33.756 31.823 0.122 0.000 0.998 68 V HN 0.685 nan 8.190 nan 0.000 0.423 69 D N 2.990 123.370 120.400 -0.033 0.000 2.312 69 D HA 0.301 4.938 4.640 -0.004 0.000 0.252 69 D C 0.524 176.763 176.300 -0.102 0.000 1.150 69 D CA 0.091 54.061 54.000 -0.050 0.000 0.870 69 D CB 2.079 42.868 40.800 -0.018 0.000 1.153 69 D HN 0.583 nan 8.370 nan 0.000 0.457 70 V N 0.715 120.555 119.914 -0.124 0.000 3.166 70 V HA 0.213 4.330 4.120 -0.004 0.000 0.332 70 V C 0.562 176.667 176.094 0.017 0.000 1.434 70 V CA -0.551 61.649 62.300 -0.167 0.000 1.121 70 V CB -0.205 31.301 31.823 -0.528 0.000 1.062 70 V HN 0.383 nan 8.190 nan 0.000 0.489 71 T N 2.657 117.225 114.554 0.022 0.000 2.750 71 T HA 0.124 4.472 4.350 -0.004 0.000 0.277 71 T C 0.765 175.510 174.700 0.075 0.000 0.996 71 T CA 1.810 63.943 62.100 0.055 0.000 1.195 71 T CB 0.203 69.093 68.868 0.036 0.000 0.963 71 T HN 0.817 nan 8.240 nan 0.000 0.516 72 Q N 0.741 120.600 119.800 0.099 0.000 2.360 72 Q HA -0.162 4.176 4.340 -0.004 0.000 0.192 72 Q C -0.233 175.834 176.000 0.111 0.000 0.615 72 Q CA 1.440 57.297 55.803 0.090 0.000 1.355 72 Q CB -1.139 27.635 28.738 0.060 0.000 1.324 72 Q HN 0.774 nan 8.270 nan 0.000 0.885 73 K N 0.334 120.839 120.400 0.174 0.000 2.218 73 K HA 0.238 4.556 4.320 -0.004 0.000 0.276 73 K C 0.445 177.166 176.600 0.201 0.000 1.022 73 K CA 0.093 56.510 56.287 0.217 0.000 0.946 73 K CB 0.556 33.268 32.500 0.353 0.000 1.000 73 K HN 0.203 nan 8.250 nan 0.000 0.468 74 E N 0.400 120.654 120.200 0.090 0.000 2.476 74 E HA 0.132 4.479 4.350 -0.004 0.000 0.199 74 E C -0.422 176.098 176.600 -0.134 0.000 1.021 74 E CA -0.245 56.137 56.400 -0.031 0.000 0.907 74 E CB 1.018 30.662 29.700 -0.093 0.000 0.974 74 E HN 0.528 nan 8.360 nan 0.000 0.489 75 A N 1.840 124.634 122.820 -0.044 0.000 2.488 75 A HA 0.613 4.931 4.320 -0.004 0.000 0.295 75 A C -1.773 175.850 177.584 0.065 0.000 1.045 75 A CA -0.880 51.090 52.037 -0.111 0.000 0.703 75 A CB 0.995 19.980 19.000 -0.025 0.000 1.271 75 A HN 0.265 nan 8.150 nan 0.000 0.400 76 W N 0.846 122.219 121.300 0.123 0.000 3.059 76 W HA 0.614 5.271 4.660 -0.005 0.000 0.329 76 W C -1.986 174.623 176.519 0.148 0.000 1.246 76 W CA -0.799 56.606 57.345 0.100 0.000 1.190 76 W CB 0.588 30.125 29.460 0.127 0.000 1.423 76 W HN 0.553 nan 8.180 nan 0.000 0.571 77 D N 1.565 122.248 120.400 0.471 0.000 2.457 77 D HA 0.782 5.420 4.640 -0.004 0.000 0.240 77 D C -0.721 175.924 176.300 0.575 0.000 1.041 77 D CA -0.552 53.765 54.000 0.529 0.000 0.861 77 D CB 2.837 43.845 40.800 0.346 0.000 1.394 77 D HN 0.265 nan 8.370 nan 0.000 0.473 78 L N 0.563 122.167 121.223 0.634 0.000 2.455 78 L HA 0.767 5.105 4.340 -0.004 0.000 0.264 78 L C 0.506 177.746 176.870 0.617 0.000 0.968 78 L CA -0.514 54.623 54.840 0.493 0.000 0.827 78 L CB 2.396 44.692 42.059 0.395 0.000 1.317 78 L HN 0.663 nan 8.230 nan 0.000 0.407 79 G N 1.542 110.708 108.800 0.610 0.000 2.593 79 G HA2 0.486 4.443 3.960 -0.004 0.000 0.103 79 G HA3 0.486 4.443 3.960 -0.004 0.000 0.103 79 G C -1.399 173.834 174.900 0.555 0.000 1.103 79 G CA 0.277 45.796 45.100 0.698 0.000 1.109 79 G HN 0.698 nan 8.290 nan 0.000 0.516 80 V N -1.892 118.344 119.914 0.537 0.000 3.130 80 V HA 0.887 5.004 4.120 -0.004 0.000 0.310 80 V C 0.149 176.515 176.094 0.454 0.000 1.158 80 V CA -0.355 62.239 62.300 0.490 0.000 1.029 80 V CB 0.888 32.947 31.823 0.393 0.000 1.057 80 V HN 2.209 nan 8.190 nan 0.000 0.436 81 C N 0.803 120.296 119.300 0.322 0.000 3.332 81 C HA 0.748 5.206 4.460 -0.004 0.000 0.329 81 C C -0.281 174.773 174.990 0.106 0.000 1.434 81 C CA -0.954 58.141 59.018 0.129 0.000 1.314 81 C CB 1.554 29.106 27.740 -0.314 0.000 1.664 81 C HN 1.183 nan 8.230 nan 0.000 0.457 82 R N 0.800 121.303 120.500 0.006 0.000 2.643 82 R HA 0.174 4.512 4.340 -0.004 0.000 0.270 82 R C 0.727 176.993 176.300 -0.058 0.000 1.061 82 R CA 0.250 56.365 56.100 0.025 0.000 1.107 82 R CB 0.483 30.787 30.300 0.008 0.000 0.999 82 R HN 0.913 nan 8.270 nan 0.000 0.460 83 D N 0.803 121.185 120.400 -0.029 0.000 2.182 83 D HA -0.141 4.496 4.640 -0.004 0.000 0.201 83 D C 1.249 177.504 176.300 -0.075 0.000 0.986 83 D CA 1.718 55.688 54.000 -0.050 0.000 0.847 83 D CB 0.223 40.995 40.800 -0.047 0.000 0.942 83 D HN 0.534 nan 8.370 nan 0.000 0.467 84 S N -0.411 115.242 115.700 -0.079 0.000 2.593 84 S HA 0.074 4.541 4.470 -0.004 0.000 0.217 84 S C 0.895 175.404 174.600 -0.152 0.000 0.966 84 S CA -0.011 58.133 58.200 -0.094 0.000 0.914 84 S CB -0.856 62.310 63.200 -0.058 0.000 0.776 84 S HN 0.209 nan 8.310 nan 0.000 0.523 85 V N 0.193 119.965 119.914 -0.237 0.000 3.061 85 V HA 0.142 4.259 4.120 -0.004 0.000 0.306 85 V C 0.361 176.299 176.094 -0.260 0.000 1.118 85 V CA -0.664 61.430 62.300 -0.344 0.000 1.231 85 V CB -0.039 31.382 31.823 -0.670 0.000 0.956 85 V HN 0.585 nan 8.190 nan 0.000 0.499 86 Q N 2.705 122.337 119.800 -0.279 0.000 2.361 86 Q HA 0.134 4.472 4.340 -0.004 0.000 0.276 86 Q C 0.572 176.401 176.000 -0.284 0.000 1.022 86 Q CA -0.215 55.438 55.803 -0.250 0.000 0.898 86 Q CB 0.591 29.183 28.738 -0.243 0.000 1.246 86 Q HN 0.830 nan 8.270 nan 0.000 0.410 87 R N 1.987 122.385 120.500 -0.171 0.000 2.257 87 R HA 0.219 4.556 4.340 -0.004 0.000 0.195 87 R C -0.180 176.234 176.300 0.190 0.000 0.921 87 R CA 0.335 56.314 56.100 -0.201 0.000 1.069 87 R CB 0.304 30.357 30.300 -0.411 0.000 1.115 87 R HN 0.418 nan 8.270 nan 0.000 0.571 88 K N 0.949 121.447 120.400 0.164 0.000 2.156 88 K HA 0.542 4.860 4.320 -0.004 0.000 0.254 88 K C 0.648 177.390 176.600 0.237 0.000 0.950 88 K CA 0.132 56.526 56.287 0.178 0.000 0.849 88 K CB 1.667 34.221 32.500 0.089 0.000 1.100 88 K HN 0.253 nan 8.250 nan 0.000 0.434 89 G N 1.611 110.502 108.800 0.152 0.000 2.584 89 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.229 89 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.229 89 G C -1.081 173.883 174.900 0.108 0.000 1.320 89 G CA -0.589 44.577 45.100 0.111 0.000 0.891 89 G HN 0.509 nan 8.290 nan 0.000 0.573 90 Q N -0.184 119.686 119.800 0.117 0.000 2.256 90 Q HA 0.695 5.033 4.340 -0.004 0.000 0.257 90 Q C -0.327 175.799 176.000 0.211 0.000 0.936 90 Q CA -0.297 55.556 55.803 0.084 0.000 0.903 90 Q CB 1.577 30.349 28.738 0.057 0.000 1.263 90 Q HN 0.864 nan 8.270 nan 0.000 0.440 91 F N -2.225 117.866 119.950 0.235 0.000 2.693 91 F HA 0.649 5.173 4.527 -0.004 0.000 0.309 91 F C -0.966 174.801 175.800 -0.055 0.000 1.129 91 F CA -1.107 56.954 58.000 0.101 0.000 0.948 91 F CB 1.252 40.345 39.000 0.155 0.000 1.315 91 F HN 0.228 nan 8.300 nan 0.000 0.447 92 S N 1.597 117.361 115.700 0.107 0.000 2.525 92 S HA 0.621 5.089 4.470 -0.004 0.000 0.290 92 S C -0.503 174.051 174.600 -0.076 0.000 1.152 92 S CA -0.868 57.274 58.200 -0.097 0.000 1.072 92 S CB 1.230 64.381 63.200 -0.081 0.000 1.027 92 S HN 0.601 nan 8.310 nan 0.000 0.500 93 L N 3.724 124.750 121.223 -0.329 0.000 2.456 93 L HA 0.343 4.680 4.340 -0.004 0.000 0.277 93 L C 0.437 177.254 176.870 -0.089 0.000 1.124 93 L CA -0.148 54.411 54.840 -0.468 0.000 0.880 93 L CB -0.490 41.255 42.059 -0.523 0.000 1.192 93 L HN 0.669 nan 8.230 nan 0.000 0.463 94 S N 2.111 117.800 115.700 -0.017 0.000 2.570 94 S HA 0.527 4.995 4.470 -0.004 0.000 0.270 94 S C -2.472 172.035 174.600 -0.155 0.000 1.149 94 S CA -1.288 56.904 58.200 -0.015 0.000 0.837 94 S CB 2.389 65.601 63.200 0.019 0.000 1.124 94 S HN 0.161 nan 8.310 nan 0.000 0.465 95 P HA -0.087 nan 4.420 nan 0.000 0.216 95 P C 0.919 178.077 177.300 -0.237 0.000 1.150 95 P CA 1.483 64.292 63.100 -0.485 0.000 0.837 95 P CB -0.049 31.610 31.700 -0.068 0.000 0.786 96 E N -0.563 119.598 120.200 -0.064 0.000 2.114 96 E HA -0.206 4.142 4.350 -0.004 0.000 0.199 96 E C 1.430 178.008 176.600 -0.037 0.000 1.008 96 E CA 1.333 57.723 56.400 -0.016 0.000 0.810 96 E CB -0.896 28.813 29.700 0.015 0.000 0.739 96 E HN 0.264 nan 8.360 nan 0.000 0.456 97 N N -0.608 118.074 118.700 -0.030 0.000 2.398 97 N HA 0.085 4.822 4.740 -0.004 0.000 0.188 97 N C 0.300 175.707 175.510 -0.171 0.000 1.122 97 N CA 0.906 53.962 53.050 0.010 0.000 0.866 97 N CB 0.969 39.568 38.487 0.186 0.000 0.970 97 N HN 0.269 nan 8.380 nan 0.000 0.462 98 G N 0.267 108.846 108.800 -0.368 0.000 2.248 98 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.263 98 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.263 98 G C -0.540 173.701 174.900 -1.098 0.000 1.082 98 G CA -0.273 44.403 45.100 -0.706 0.000 0.863 98 G HN 0.251 nan 8.290 nan 0.000 0.495 99 F N -1.011 118.318 119.950 -1.036 0.000 2.565 99 F HA 0.699 5.223 4.527 -0.005 0.000 0.313 99 F C -0.101 175.075 175.800 -1.040 0.000 1.091 99 F CA -1.291 56.234 58.000 -0.791 0.000 0.915 99 F CB 1.585 40.243 39.000 -0.571 0.000 1.208 99 F HN 0.103 nan 8.300 nan 0.000 0.453 100 W N 3.050 124.325 121.300 -0.042 0.000 2.413 100 W HA 0.460 5.117 4.660 -0.004 0.000 0.308 100 W C -0.670 175.798 176.519 -0.085 0.000 0.997 100 W CA -0.814 56.178 57.345 -0.588 0.000 1.447 100 W CB 1.895 31.002 29.460 -0.589 0.000 1.263 100 W HN 0.489 nan 8.180 nan 0.000 0.416 101 T N 0.657 115.317 114.554 0.176 0.000 2.896 101 T HA 0.805 5.152 4.350 -0.004 0.000 0.297 101 T C -0.482 174.251 174.700 0.055 0.000 1.108 101 T CA -0.726 61.567 62.100 0.321 0.000 1.004 101 T CB 2.562 71.642 68.868 0.355 0.000 1.159 101 T HN 0.322 nan 8.240 nan 0.000 0.499 102 I N -1.387 119.081 120.570 -0.170 0.000 3.067 102 I HA 1.048 5.215 4.170 -0.004 0.000 0.312 102 I C -1.598 174.658 176.117 0.232 0.000 1.073 102 I CA -1.548 59.602 61.300 -0.250 0.000 1.016 102 I CB 2.182 39.868 38.000 -0.523 0.000 1.227 102 I HN 1.022 nan 8.210 nan 0.000 0.456 103 W N 2.869 124.120 121.300 -0.083 0.000 3.025 103 W HA 0.720 5.378 4.660 -0.003 0.000 0.343 103 W C -2.589 173.558 176.519 -0.620 0.000 1.246 103 W CA -1.182 55.987 57.345 -0.293 0.000 1.178 103 W CB 0.624 29.966 29.460 -0.197 0.000 1.463 103 W HN 0.576 nan 8.180 nan 0.000 0.578 104 L N 3.219 123.961 121.223 -0.801 0.000 2.333 104 L HA 0.699 5.036 4.340 -0.004 0.000 0.280 104 L C -1.495 175.206 176.870 -0.282 0.000 1.004 104 L CA -1.224 53.112 54.840 -0.839 0.000 0.820 104 L CB 1.299 42.493 42.059 -1.441 0.000 1.247 104 L HN 0.732 nan 8.230 nan 0.000 0.416 105 W N 7.187 128.292 121.300 -0.325 0.000 3.423 105 W HA 0.257 4.913 4.660 -0.006 0.000 0.330 105 W C -1.032 175.373 176.519 -0.191 0.000 1.102 105 W CA -0.502 56.718 57.345 -0.209 0.000 1.261 105 W CB 1.282 30.684 29.460 -0.098 0.000 1.283 105 W HN 0.761 nan 8.180 nan 0.000 0.447 106 Q N 4.509 123.785 119.800 -0.873 0.000 2.439 106 Q HA -0.305 4.033 4.340 -0.004 0.000 0.325 106 Q C 0.539 176.330 176.000 -0.349 0.000 1.372 106 Q CA 1.538 56.947 55.803 -0.657 0.000 0.909 106 Q CB -0.717 27.567 28.738 -0.757 0.000 1.167 106 Q HN 0.637 nan 8.270 nan 0.000 0.418 107 K N -2.730 117.465 120.400 -0.342 0.000 3.472 107 K HA -0.161 4.157 4.320 -0.004 0.000 0.315 107 K C -0.808 175.614 176.600 -0.297 0.000 1.320 107 K CA 1.516 57.632 56.287 -0.285 0.000 0.962 107 K CB -1.360 31.033 32.500 -0.178 0.000 1.251 107 K HN 0.429 nan 8.250 nan 0.000 0.443 108 S N 0.087 115.609 115.700 -0.296 0.000 2.482 108 S HA 0.580 5.048 4.470 -0.004 0.000 0.303 108 S C -0.702 173.673 174.600 -0.374 0.000 1.091 108 S CA -0.835 57.216 58.200 -0.248 0.000 1.057 108 S CB 0.665 63.814 63.200 -0.086 0.000 1.031 108 S HN 0.173 nan 8.310 nan 0.000 0.485 109 Y N 2.017 122.238 120.300 -0.132 0.000 2.316 109 Y HA 0.426 4.973 4.550 -0.004 0.000 0.331 109 Y C 0.975 176.671 175.900 -0.340 0.000 1.083 109 Y CA -0.253 57.716 58.100 -0.218 0.000 1.206 109 Y CB 0.658 39.035 38.460 -0.138 0.000 1.195 109 Y HN 0.479 nan 8.280 nan 0.000 0.497 110 E N 1.378 121.302 120.200 -0.460 0.000 2.340 110 E HA 0.656 5.003 4.350 -0.004 0.000 0.273 110 E C -1.186 174.804 176.600 -1.017 0.000 0.891 110 E CA -1.115 54.830 56.400 -0.759 0.000 0.757 110 E CB 2.463 31.589 29.700 -0.957 0.000 1.231 110 E HN 0.602 nan 8.360 nan 0.000 0.439 111 A N 0.751 122.997 122.820 -0.957 0.000 2.310 111 A HA 0.590 4.907 4.320 -0.004 0.000 0.299 111 A C 0.699 177.711 177.584 -0.953 0.000 1.147 111 A CA -0.094 51.309 52.037 -1.056 0.000 0.818 111 A CB 0.507 18.460 19.000 -1.745 0.000 1.096 111 A HN 0.578 nan 8.150 nan 0.000 0.495 112 G N 2.183 110.618 108.800 -0.609 0.000 3.213 112 G HA2 0.407 4.364 3.960 -0.004 0.000 0.263 112 G HA3 0.407 4.364 3.960 -0.004 0.000 0.263 112 G C 0.517 175.440 174.900 0.038 0.000 0.829 112 G CA 0.477 45.410 45.100 -0.277 0.000 1.983 112 G HN 0.983 nan 8.290 nan 0.000 0.616 113 T N -1.548 112.943 114.554 -0.105 0.000 2.862 113 T HA 0.649 4.996 4.350 -0.004 0.000 0.276 113 T C 0.425 175.130 174.700 0.009 0.000 0.974 113 T CA -0.471 61.639 62.100 0.017 0.000 0.966 113 T CB 1.710 70.533 68.868 -0.075 0.000 1.072 113 T HN 0.461 nan 8.240 nan 0.000 0.538 114 S N 0.886 116.605 115.700 0.031 0.000 2.596 114 S HA 0.611 5.078 4.470 -0.004 0.000 0.318 114 S C -2.236 172.371 174.600 0.011 0.000 1.097 114 S CA -1.065 57.147 58.200 0.021 0.000 1.080 114 S CB 0.406 63.623 63.200 0.030 0.000 0.991 114 S HN 0.846 nan 8.310 nan 0.000 0.471 115 P HA 0.246 nan 4.420 nan 0.000 0.286 115 P C -0.577 176.697 177.300 -0.043 0.000 1.293 115 P CA -0.661 62.432 63.100 -0.011 0.000 0.770 115 P CB 0.380 32.072 31.700 -0.014 0.000 1.206 116 Q N -0.772 118.991 119.800 -0.061 0.000 2.306 116 Q HA 0.361 4.699 4.340 -0.004 0.000 0.241 116 Q C -0.867 175.007 176.000 -0.210 0.000 0.948 116 Q CA -0.338 55.362 55.803 -0.171 0.000 0.886 116 Q CB 0.176 28.814 28.738 -0.167 0.000 1.227 116 Q HN 0.269 nan 8.270 nan 0.000 0.457 117 T N 2.124 116.479 114.554 -0.332 0.000 2.779 117 T HA 0.266 4.614 4.350 -0.004 0.000 0.280 117 T C -0.497 174.012 174.700 -0.319 0.000 0.987 117 T CA -0.528 61.409 62.100 -0.272 0.000 0.966 117 T CB 1.423 70.140 68.868 -0.252 0.000 0.933 117 T HN 0.537 nan 8.240 nan 0.000 0.442 118 T N 4.591 119.006 114.554 -0.232 0.000 2.851 118 T HA 0.306 4.654 4.350 -0.004 0.000 0.298 118 T C -0.034 174.480 174.700 -0.310 0.000 0.977 118 T CA -0.513 61.427 62.100 -0.266 0.000 1.126 118 T CB 0.164 68.888 68.868 -0.239 0.000 0.916 118 T HN 0.116 nan 8.240 nan 0.000 0.529 119 L N 3.789 124.848 121.223 -0.274 0.000 2.343 119 L HA 0.321 4.658 4.340 -0.004 0.000 0.275 119 L C 0.491 177.223 176.870 -0.231 0.000 1.056 119 L CA -0.428 54.300 54.840 -0.186 0.000 0.804 119 L CB 0.857 42.853 42.059 -0.105 0.000 1.203 119 L HN 0.648 nan 8.230 nan 0.000 0.440 120 H N 5.106 124.182 119.070 0.010 0.000 2.700 120 H HA 0.394 4.947 4.556 -0.004 0.000 0.269 120 H C -0.621 174.707 175.328 -0.000 0.000 1.222 120 H CA -0.189 55.868 56.048 0.015 0.000 1.254 120 H CB 0.834 30.602 29.762 0.009 0.000 1.413 120 H HN 0.370 nan 8.280 nan 0.000 0.507 121 I N 2.581 123.195 120.570 0.073 0.000 2.355 121 I HA 0.015 4.183 4.170 -0.004 0.000 0.288 121 I C 1.294 177.428 176.117 0.028 0.000 0.999 121 I CA -0.337 60.958 61.300 -0.008 0.000 1.163 121 I CB 2.249 40.120 38.000 -0.215 0.000 1.316 121 I HN 0.398 nan 8.210 nan 0.000 0.454 122 Q N 4.428 124.246 119.800 0.029 0.000 2.020 122 Q HA 0.025 4.363 4.340 -0.004 0.000 0.198 122 Q C 0.101 176.117 176.000 0.027 0.000 0.974 122 Q CA 1.317 57.142 55.803 0.036 0.000 0.829 122 Q CB 0.396 29.153 28.738 0.032 0.000 0.894 122 Q HN 0.546 nan 8.270 nan 0.000 0.433 123 V N 2.738 122.654 119.914 0.004 0.000 2.328 123 V HA 0.330 4.447 4.120 -0.004 0.000 0.278 123 V C -2.336 173.758 176.094 0.000 0.000 1.021 123 V CA -1.937 60.365 62.300 0.005 0.000 0.838 123 V CB 1.105 32.915 31.823 -0.021 0.000 0.999 123 V HN 0.195 nan 8.190 nan 0.000 0.447 124 P HA 0.092 nan 4.420 nan 0.000 0.260 124 P C -2.437 174.909 177.300 0.076 0.000 1.185 124 P CA -0.506 62.651 63.100 0.096 0.000 0.763 124 P CB -0.092 31.730 31.700 0.204 0.000 0.776 125 P HA 0.071 nan 4.420 nan 0.000 0.276 125 P C 0.011 177.383 177.300 0.119 0.000 1.230 125 P CA 0.022 63.160 63.100 0.063 0.000 0.776 125 P CB 0.752 32.474 31.700 0.036 0.000 0.888 126 C N 1.751 121.092 119.300 0.068 0.000 2.674 126 C HA 0.108 4.566 4.460 -0.004 0.000 0.276 126 C C 0.832 175.827 174.990 0.009 0.000 1.300 126 C CA 0.461 59.512 59.018 0.056 0.000 1.732 126 C CB -0.517 27.251 27.740 0.046 0.000 2.076 126 C HN 0.557 nan 8.230 nan 0.000 0.548 127 Q N -0.070 119.731 119.800 0.003 0.000 2.331 127 Q HA 0.675 5.013 4.340 -0.004 0.000 0.272 127 Q C -1.474 174.523 176.000 -0.006 0.000 1.062 127 Q CA -0.189 55.605 55.803 -0.016 0.000 0.806 127 Q CB 2.329 31.076 28.738 0.014 0.000 1.312 127 Q HN 0.314 nan 8.270 nan 0.000 0.431 128 I N 0.658 121.206 120.570 -0.037 0.000 2.530 128 I HA 0.586 4.754 4.170 -0.004 0.000 0.297 128 I C 0.122 176.243 176.117 0.006 0.000 1.011 128 I CA -0.864 60.447 61.300 0.018 0.000 1.107 128 I CB 2.187 40.186 38.000 -0.002 0.000 1.285 128 I HN 0.707 nan 8.210 nan 0.000 0.436 129 G N 5.814 114.661 108.800 0.077 0.000 2.368 129 G HA2 0.714 4.672 3.960 -0.004 0.000 0.320 129 G HA3 0.714 4.672 3.960 -0.004 0.000 0.320 129 G C -1.039 173.813 174.900 -0.081 0.000 1.158 129 G CA -0.262 44.820 45.100 -0.031 0.000 0.912 129 G HN 0.334 nan 8.290 nan 0.000 0.456 130 I N 2.003 122.196 120.570 -0.628 0.000 2.389 130 I HA 0.413 4.580 4.170 -0.004 0.000 0.288 130 I C -0.927 174.787 176.117 -0.671 0.000 0.999 130 I CA -0.726 60.084 61.300 -0.815 0.000 1.129 130 I CB 1.824 39.076 38.000 -1.246 0.000 1.288 130 I HN 0.390 nan 8.210 nan 0.000 0.444 131 F N 7.436 127.158 119.950 -0.380 0.000 2.467 131 F HA 0.776 5.301 4.527 -0.004 0.000 0.336 131 F C -1.010 174.684 175.800 -0.175 0.000 1.123 131 F CA -0.892 57.068 58.000 -0.066 0.000 0.964 131 F CB 1.346 40.486 39.000 0.234 0.000 1.136 131 F HN 0.107 nan 8.300 nan 0.000 0.447 132 V N 5.439 124.929 119.914 -0.706 0.000 2.531 132 V HA 0.294 4.412 4.120 -0.004 0.000 0.301 132 V C -1.127 174.440 176.094 -0.877 0.000 1.034 132 V CA -0.765 61.169 62.300 -0.610 0.000 0.865 132 V CB 1.676 33.287 31.823 -0.353 0.000 0.995 132 V HN 0.655 nan 8.190 nan 0.000 0.424 133 D N 2.802 122.798 120.400 -0.672 0.000 2.472 133 D HA 0.191 4.828 4.640 -0.004 0.000 0.234 133 D C 0.448 176.681 176.300 -0.111 0.000 1.088 133 D CA -0.398 53.341 54.000 -0.436 0.000 0.882 133 D CB 1.014 41.652 40.800 -0.269 0.000 1.037 133 D HN 0.519 nan 8.370 nan 0.000 0.520 134 Y N 3.329 123.528 120.300 -0.168 0.000 2.128 134 Y HA -0.227 4.321 4.550 -0.005 0.000 0.284 134 Y C 1.739 177.701 175.900 0.103 0.000 1.154 134 Y CA 1.902 60.005 58.100 0.006 0.000 1.149 134 Y CB 0.372 38.780 38.460 -0.086 0.000 0.976 134 Y HN 0.401 nan 8.280 nan 0.000 0.505 135 E N -0.473 119.876 120.200 0.248 0.000 2.107 135 E HA -0.055 4.293 4.350 -0.004 0.000 0.191 135 E C 2.167 178.806 176.600 0.066 0.000 0.982 135 E CA 1.038 57.547 56.400 0.181 0.000 0.809 135 E CB -0.416 29.348 29.700 0.107 0.000 0.756 135 E HN 0.471 nan 8.360 nan 0.000 0.459 136 A N -0.161 122.676 122.820 0.028 0.000 2.168 136 A HA 0.177 4.494 4.320 -0.004 0.000 0.215 136 A C 1.659 179.200 177.584 -0.071 0.000 1.152 136 A CA 0.984 53.017 52.037 -0.007 0.000 0.716 136 A CB -0.710 18.299 19.000 0.015 0.000 0.794 136 A HN 0.304 nan 8.150 nan 0.000 0.465 137 G N -1.352 107.372 108.800 -0.126 0.000 2.272 137 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.280 137 G HA3 -0.105 3.852 3.960 -0.004 0.000 0.280 137 G C -0.144 174.573 174.900 -0.305 0.000 1.067 137 G CA 0.291 45.155 45.100 -0.393 0.000 0.902 137 G HN 0.940 nan 8.290 nan 0.000 0.500 138 V N -0.455 119.404 119.914 -0.092 0.000 2.656 138 V HA 0.727 4.844 4.120 -0.004 0.000 0.307 138 V C 0.039 176.155 176.094 0.036 0.000 1.051 138 V CA -0.829 61.470 62.300 -0.001 0.000 0.893 138 V CB 2.317 34.178 31.823 0.063 0.000 0.999 138 V HN 0.392 nan 8.190 nan 0.000 0.426 139 V N 3.401 123.388 119.914 0.121 0.000 2.577 139 V HA 0.650 4.768 4.120 -0.004 0.000 0.303 139 V C -0.196 176.012 176.094 0.189 0.000 1.042 139 V CA -0.216 62.134 62.300 0.083 0.000 0.872 139 V CB 2.069 33.950 31.823 0.097 0.000 0.998 139 V HN 0.885 nan 8.190 nan 0.000 0.423 140 S N 3.559 119.267 115.700 0.013 0.000 2.599 140 S HA 0.886 5.353 4.470 -0.004 0.000 0.294 140 S C -1.323 173.068 174.600 -0.348 0.000 1.094 140 S CA -0.411 57.792 58.200 0.005 0.000 0.931 140 S CB 1.746 65.025 63.200 0.132 0.000 1.093 140 S HN 0.452 nan 8.310 nan 0.000 0.488 141 F N 1.195 120.994 119.950 -0.251 0.000 2.556 141 F HA 0.577 5.102 4.527 -0.005 0.000 0.314 141 F C -1.012 174.542 175.800 -0.411 0.000 1.106 141 F CA -0.652 57.272 58.000 -0.126 0.000 0.911 141 F CB 1.327 40.374 39.000 0.078 0.000 1.190 141 F HN 0.443 nan 8.300 nan 0.000 0.448 142 Y N 0.956 121.391 120.300 0.226 0.000 2.446 142 Y HA 0.339 4.886 4.550 -0.004 0.000 0.345 142 Y C -0.010 175.959 175.900 0.114 0.000 0.984 142 Y CA -1.194 56.993 58.100 0.145 0.000 1.058 142 Y CB 1.587 40.123 38.460 0.127 0.000 1.220 142 Y HN 0.431 nan 8.280 nan 0.000 0.455 143 N N 3.319 122.144 118.700 0.209 0.000 2.602 143 N HA 0.188 4.925 4.740 -0.004 0.000 0.238 143 N C 0.571 176.143 175.510 0.104 0.000 1.084 143 N CA 0.326 53.443 53.050 0.112 0.000 0.952 143 N CB 0.241 38.755 38.487 0.045 0.000 1.244 143 N HN 0.787 nan 8.380 nan 0.000 0.512 144 I N 1.130 121.763 120.570 0.105 0.000 2.315 144 I HA -0.232 3.936 4.170 -0.004 0.000 0.248 144 I C 1.858 177.993 176.117 0.029 0.000 1.117 144 I CA 0.859 62.210 61.300 0.085 0.000 1.404 144 I CB -0.144 37.914 38.000 0.096 0.000 1.071 144 I HN 0.392 nan 8.210 nan 0.000 0.419 145 T N -0.427 114.131 114.554 0.008 0.000 2.699 145 T HA -0.250 4.098 4.350 -0.004 0.000 0.268 145 T C 1.088 175.713 174.700 -0.125 0.000 1.036 145 T CA 1.652 63.732 62.100 -0.033 0.000 1.147 145 T CB -0.323 68.536 68.868 -0.016 0.000 0.862 145 T HN 0.242 nan 8.240 nan 0.000 0.446 146 D N -0.024 120.303 120.400 -0.122 0.000 3.139 146 D HA 0.161 4.799 4.640 -0.004 0.000 0.268 146 D C -0.216 175.970 176.300 -0.190 0.000 1.322 146 D CA -0.600 53.257 54.000 -0.238 0.000 0.940 146 D CB -1.084 39.654 40.800 -0.104 0.000 1.050 146 D HN 0.512 nan 8.370 nan 0.000 0.503 147 H N -0.502 118.590 119.070 0.037 0.000 2.884 147 H HA -0.217 4.336 4.556 -0.004 0.000 0.289 147 H C 1.265 176.612 175.328 0.031 0.000 1.142 147 H CA 0.538 56.601 56.048 0.025 0.000 1.158 147 H CB -1.418 28.353 29.762 0.015 0.000 1.325 147 H HN 0.469 nan 8.280 nan 0.000 0.366 148 G N 0.073 108.943 108.800 0.117 0.000 2.176 148 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.252 148 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.252 148 G C 0.455 175.480 174.900 0.209 0.000 1.024 148 G CA 0.547 45.727 45.100 0.134 0.000 0.755 148 G HN 1.188 nan 8.290 nan 0.000 0.507 149 S N -0.914 114.891 115.700 0.175 0.000 2.584 149 S HA 0.527 4.995 4.470 -0.004 0.000 0.270 149 S C 0.628 175.351 174.600 0.206 0.000 1.346 149 S CA -0.294 58.010 58.200 0.173 0.000 1.018 149 S CB 1.870 65.133 63.200 0.105 0.000 0.899 149 S HN 1.518 nan 8.310 nan 0.000 0.542 150 L N 2.369 123.681 121.223 0.149 0.000 2.513 150 L HA 0.271 4.608 4.340 -0.004 0.000 0.272 150 L C 0.630 177.484 176.870 -0.027 0.000 1.187 150 L CA 0.382 55.215 54.840 -0.011 0.000 0.895 150 L CB -0.337 41.706 42.059 -0.027 0.000 1.147 150 L HN 0.843 nan 8.230 nan 0.000 0.483 151 I N 4.734 125.267 120.570 -0.060 0.000 2.556 151 I HA 0.082 4.249 4.170 -0.004 0.000 0.251 151 I C -0.415 175.774 176.117 0.121 0.000 1.105 151 I CA 0.263 61.589 61.300 0.042 0.000 1.436 151 I CB 0.067 38.120 38.000 0.090 0.000 1.139 151 I HN 0.609 nan 8.210 nan 0.000 0.438 152 Y N -0.390 119.900 120.300 -0.017 0.000 2.522 152 Y HA 0.303 4.850 4.550 -0.004 0.000 0.326 152 Y C -1.331 174.643 175.900 0.124 0.000 1.198 152 Y CA -0.870 57.238 58.100 0.014 0.000 1.112 152 Y CB 1.724 40.154 38.460 -0.049 0.000 1.342 152 Y HN -0.306 nan 8.280 nan 0.000 0.460 153 T N 6.591 120.803 114.554 -0.569 0.000 2.965 153 T HA 0.425 4.772 4.350 -0.004 0.000 0.306 153 T C -1.269 173.246 174.700 -0.308 0.000 0.991 153 T CA -0.389 61.594 62.100 -0.194 0.000 1.001 153 T CB 0.004 68.781 68.868 -0.151 0.000 0.984 153 T HN 0.343 nan 8.240 nan 0.000 0.446 154 F N 3.352 123.366 119.950 0.106 0.000 2.467 154 F HA 0.435 4.959 4.527 -0.004 0.000 0.362 154 F C 1.361 177.190 175.800 0.048 0.000 1.090 154 F CA -0.181 57.932 58.000 0.188 0.000 1.202 154 F CB 0.730 39.987 39.000 0.429 0.000 1.113 154 F HN 0.497 nan 8.300 nan 0.000 0.541 155 S N 1.516 117.314 115.700 0.164 0.000 2.715 155 S HA 0.466 4.933 4.470 -0.004 0.000 0.307 155 S C -0.387 174.225 174.600 0.021 0.000 1.119 155 S CA -0.844 57.389 58.200 0.054 0.000 0.937 155 S CB 1.697 64.902 63.200 0.009 0.000 1.150 155 S HN 0.727 nan 8.310 nan 0.000 0.521 156 E N -1.760 118.404 120.200 -0.061 0.000 2.360 156 E HA -0.207 4.140 4.350 -0.004 0.000 0.238 156 E C -0.652 175.842 176.600 -0.177 0.000 1.186 156 E CA 0.532 56.869 56.400 -0.104 0.000 0.719 156 E CB -3.122 26.554 29.700 -0.039 0.000 1.236 156 E HN 0.560 nan 8.360 nan 0.000 0.386 157 C N 0.292 119.342 119.300 -0.417 0.000 2.604 157 C HA 0.352 4.809 4.460 -0.004 0.000 0.396 157 C C 1.290 175.841 174.990 -0.733 0.000 1.282 157 C CA -0.646 57.991 59.018 -0.635 0.000 2.292 157 C CB 1.015 27.814 27.740 -1.567 0.000 2.633 157 C HN 0.405 nan 8.230 nan 0.000 0.620 158 V N 3.945 123.635 119.914 -0.372 0.000 2.220 158 V HA 0.157 4.274 4.120 -0.004 0.000 0.265 158 V C 0.310 176.365 176.094 -0.066 0.000 1.078 158 V CA -0.004 62.179 62.300 -0.195 0.000 0.872 158 V CB -0.340 31.494 31.823 0.017 0.000 1.121 158 V HN 0.787 nan 8.190 nan 0.000 0.460 159 F N 2.827 122.641 119.950 -0.227 0.000 2.186 159 F HA 0.056 4.581 4.527 -0.004 0.000 0.299 159 F C 2.142 177.969 175.800 0.044 0.000 1.090 159 F CA 0.792 58.644 58.000 -0.246 0.000 1.307 159 F CB -0.562 38.092 39.000 -0.577 0.000 1.019 159 F HN 0.601 nan 8.300 nan 0.000 0.489 160 A N -0.207 122.743 122.820 0.217 0.000 2.826 160 A HA 0.134 4.451 4.320 -0.004 0.000 0.274 160 A C 0.887 178.579 177.584 0.179 0.000 1.443 160 A CA 1.089 53.230 52.037 0.174 0.000 0.833 160 A CB -1.825 17.264 19.000 0.148 0.000 1.023 160 A HN 1.325 nan 8.150 nan 0.000 0.600 161 G N -3.162 105.784 108.800 0.243 0.000 2.343 161 G HA2 0.487 4.444 3.960 -0.004 0.000 0.289 161 G HA3 0.487 4.444 3.960 -0.004 0.000 0.289 161 G C -3.438 171.595 174.900 0.221 0.000 1.295 161 G CA -0.044 45.168 45.100 0.187 0.000 0.869 161 G HN 0.518 nan 8.290 nan 0.000 0.522 162 P HA 0.399 nan 4.420 nan 0.000 0.264 162 P C -0.124 177.202 177.300 0.043 0.000 1.193 162 P CA 0.045 63.170 63.100 0.043 0.000 0.763 162 P CB 0.425 32.107 31.700 -0.030 0.000 0.810 163 L N 4.242 125.487 121.223 0.037 0.000 2.360 163 L HA 0.567 4.904 4.340 -0.004 0.000 0.271 163 L C 0.910 177.671 176.870 -0.182 0.000 1.057 163 L CA -0.712 54.123 54.840 -0.007 0.000 0.803 163 L CB 0.821 42.879 42.059 -0.001 0.000 1.207 163 L HN 0.220 nan 8.230 nan 0.000 0.445 164 R N 1.251 121.699 120.500 -0.088 0.000 2.686 164 R HA 0.463 4.801 4.340 -0.004 0.000 0.283 164 R C -2.726 173.591 176.300 0.028 0.000 0.978 164 R CA -2.311 53.688 56.100 -0.168 0.000 0.897 164 R CB 1.701 31.977 30.300 -0.040 0.000 1.192 164 R HN 0.224 nan 8.270 nan 0.000 0.457 165 P HA 0.081 nan 4.420 nan 0.000 0.268 165 P C -0.886 176.409 177.300 -0.007 0.000 1.205 165 P CA 0.083 63.151 63.100 -0.053 0.000 0.771 165 P CB 0.288 31.695 31.700 -0.490 0.000 0.858 166 F N 4.421 124.208 119.950 -0.271 0.000 2.547 166 F HA 0.667 5.192 4.527 -0.004 0.000 0.316 166 F C -1.730 173.819 175.800 -0.419 0.000 1.121 166 F CA -0.918 57.018 58.000 -0.107 0.000 0.911 166 F CB 1.018 40.123 39.000 0.175 0.000 1.179 166 F HN 0.148 nan 8.300 nan 0.000 0.443 167 F N 4.013 123.454 119.950 -0.849 0.000 2.578 167 F HA 0.385 4.909 4.527 -0.004 0.000 0.311 167 F C -0.729 174.582 175.800 -0.815 0.000 1.094 167 F CA -1.010 56.668 58.000 -0.537 0.000 0.923 167 F CB 1.783 40.661 39.000 -0.204 0.000 1.230 167 F HN 0.438 nan 8.300 nan 0.000 0.450 168 N N 1.319 119.862 118.700 -0.261 0.000 2.442 168 N HA 0.352 5.090 4.740 -0.004 0.000 0.274 168 N C 0.086 175.593 175.510 -0.005 0.000 1.002 168 N CA -0.488 52.449 53.050 -0.189 0.000 0.910 168 N CB 2.072 40.462 38.487 -0.162 0.000 1.244 168 N HN 0.412 nan 8.380 nan 0.000 0.492 169 V N 1.783 121.660 119.914 -0.062 0.000 2.809 169 V HA 0.236 4.353 4.120 -0.004 0.000 0.256 169 V C 1.207 177.295 176.094 -0.009 0.000 1.080 169 V CA 1.039 63.335 62.300 -0.007 0.000 1.102 169 V CB -1.543 30.247 31.823 -0.055 0.000 0.705 169 V HN 0.953 nan 8.190 nan 0.000 0.475 170 G N -0.310 108.409 108.800 -0.136 0.000 2.785 170 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.686 170 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.686 170 G C -0.600 174.131 174.900 -0.281 0.000 1.155 170 G CA -0.872 44.141 45.100 -0.144 0.000 0.760 170 G HN 0.105 nan 8.290 nan 0.000 0.624 171 F N 0.598 120.447 119.950 -0.168 0.000 2.539 171 F HA 0.390 4.914 4.527 -0.006 0.000 0.340 171 F C 1.390 177.015 175.800 -0.292 0.000 1.185 171 F CA 0.616 58.382 58.000 -0.389 0.000 1.333 171 F CB 0.785 39.381 39.000 -0.674 0.000 1.152 171 F HN 0.537 nan 8.300 nan 0.000 0.602 172 N N 0.106 118.734 118.700 -0.121 0.000 2.610 172 N HA 0.117 4.855 4.740 -0.004 0.000 0.307 172 N C 0.199 175.742 175.510 0.055 0.000 1.813 172 N CA -0.071 52.966 53.050 -0.022 0.000 0.901 172 N CB -0.326 38.172 38.487 0.018 0.000 1.354 172 N HN 0.369 nan 8.380 nan 0.000 0.491 173 Y N -0.395 119.946 120.300 0.068 0.000 2.421 173 Y HA -0.039 4.508 4.550 -0.005 0.000 0.292 173 Y C 2.456 178.352 175.900 -0.007 0.000 1.136 173 Y CA 0.911 59.015 58.100 0.008 0.000 1.255 173 Y CB -0.473 37.958 38.460 -0.047 0.000 0.991 173 Y HN 0.355 nan 8.280 nan 0.000 0.552 174 S N -1.984 113.796 115.700 0.133 0.000 2.458 174 S HA 0.252 4.719 4.470 -0.004 0.000 0.223 174 S C 2.091 176.714 174.600 0.038 0.000 1.019 174 S CA 0.686 58.918 58.200 0.052 0.000 0.937 174 S CB -0.161 63.036 63.200 -0.006 0.000 0.788 174 S HN 0.525 nan 8.310 nan 0.000 0.511 175 G N 0.524 109.353 108.800 0.047 0.000 2.217 175 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.246 175 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.246 175 G C 0.821 175.735 174.900 0.022 0.000 0.990 175 G CA 0.056 45.179 45.100 0.038 0.000 0.627 175 G HN 1.176 nan 8.290 nan 0.000 0.522 176 G N -0.258 108.546 108.800 0.007 0.000 3.189 176 G HA2 0.382 4.340 3.960 -0.004 0.000 0.225 176 G HA3 0.382 4.340 3.960 -0.004 0.000 0.225 176 G C 0.502 175.405 174.900 0.005 0.000 1.159 176 G CA 0.897 45.996 45.100 -0.002 0.000 0.763 176 G HN 0.566 nan 8.290 nan 0.000 0.549 177 N N -0.041 118.668 118.700 0.014 0.000 2.571 177 N HA 0.351 5.089 4.740 -0.004 0.000 0.298 177 N C 1.455 176.987 175.510 0.038 0.000 1.671 177 N CA 0.268 53.336 53.050 0.029 0.000 0.900 177 N CB 0.456 38.951 38.487 0.015 0.000 1.365 177 N HN 0.005 nan 8.380 nan 0.000 0.493 178 A N -0.285 122.558 122.820 0.038 0.000 2.016 178 A HA 0.430 4.747 4.320 -0.004 0.000 0.217 178 A C 1.269 178.875 177.584 0.037 0.000 1.162 178 A CA 0.677 52.737 52.037 0.038 0.000 0.662 178 A CB -0.366 18.657 19.000 0.039 0.000 0.812 178 A HN 0.433 nan 8.150 nan 0.000 0.450 179 A N 1.052 123.898 122.820 0.043 0.000 2.466 179 A HA 0.482 4.799 4.320 -0.004 0.000 0.238 179 A C -2.063 175.541 177.584 0.034 0.000 1.074 179 A CA -0.835 51.225 52.037 0.039 0.000 0.774 179 A CB -0.194 18.835 19.000 0.049 0.000 1.015 179 A HN 0.349 nan 8.150 nan 0.000 0.498 180 P HA 0.337 nan 4.420 nan 0.000 0.278 180 P C -0.819 176.473 177.300 -0.013 0.000 1.258 180 P CA -0.404 62.694 63.100 -0.004 0.000 0.811 180 P CB 0.725 32.415 31.700 -0.018 0.000 1.063 181 L N 1.913 123.114 121.223 -0.036 0.000 2.319 181 L HA 0.259 4.596 4.340 -0.004 0.000 0.280 181 L C 0.900 177.717 176.870 -0.089 0.000 1.099 181 L CA 0.022 54.824 54.840 -0.062 0.000 0.828 181 L CB 0.015 42.032 42.059 -0.071 0.000 1.150 181 L HN 0.256 nan 8.230 nan 0.000 0.442 182 K N 5.179 125.540 120.400 -0.065 0.000 2.292 182 K HA 0.529 4.847 4.320 -0.004 0.000 0.257 182 K C -1.060 175.513 176.600 -0.044 0.000 0.940 182 K CA -0.769 55.481 56.287 -0.063 0.000 0.811 182 K CB 2.227 34.706 32.500 -0.034 0.000 1.120 182 K HN 0.397 nan 8.250 nan 0.000 0.428 183 L N 2.958 124.139 121.223 -0.070 0.000 2.361 183 L HA 0.168 4.505 4.340 -0.004 0.000 0.278 183 L C -0.193 176.666 176.870 -0.019 0.000 1.113 183 L CA -0.587 54.233 54.840 -0.034 0.000 0.849 183 L CB 0.474 42.469 42.059 -0.106 0.000 1.155 183 L HN 0.682 nan 8.230 nan 0.000 0.452 184 C N 4.453 123.767 119.300 0.023 0.000 2.405 184 C HA 0.339 4.796 4.460 -0.004 0.000 0.365 184 C C -1.815 173.203 174.990 0.047 0.000 1.233 184 C CA -1.420 57.619 59.018 0.033 0.000 2.230 184 C CB 0.352 28.121 27.740 0.048 0.000 2.443 184 C HN 0.566 nan 8.230 nan 0.000 0.556 185 P HA -0.024 nan 4.420 nan 0.000 0.255 185 P C -0.351 177.014 177.300 0.108 0.000 1.141 185 P CA 0.445 63.598 63.100 0.088 0.000 0.767 185 P CB -0.109 31.634 31.700 0.071 0.000 0.726 186 L N 0.000 121.308 121.223 0.142 0.000 2.949 186 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 186 L CA 0.000 54.934 54.840 0.157 0.000 0.813 186 L CB 0.000 42.175 42.059 0.193 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502