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 1ya7_1_J DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.073 0.000 1.109 1 T CA 0.000 62.140 62.100 0.066 0.000 1.349 1 T CB 0.000 68.908 68.868 0.066 0.000 0.612 2 T N 2.441 117.030 114.554 0.059 0.000 2.879 2 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 2 T C -0.263 174.457 174.700 0.035 0.000 0.993 2 T CA -0.772 61.361 62.100 0.055 0.000 0.975 2 T CB 1.663 70.564 68.868 0.055 0.000 0.981 2 T HN 0.886 nan 8.240 nan 0.000 0.439 3 T N -0.338 114.234 114.554 0.030 0.000 2.906 3 T HA 0.865 5.215 4.350 -0.000 0.000 0.295 3 T C -1.211 173.484 174.700 -0.008 0.000 1.075 3 T CA -0.845 61.267 62.100 0.019 0.000 1.005 3 T CB 2.040 70.933 68.868 0.042 0.000 1.136 3 T HN 0.554 nan 8.240 nan 0.000 0.498 4 V N 0.408 120.314 119.914 -0.014 0.000 2.969 4 V HA 0.862 4.982 4.120 -0.000 0.000 0.304 4 V C -0.488 175.599 176.094 -0.010 0.000 1.192 4 V CA 0.135 62.408 62.300 -0.045 0.000 0.962 4 V CB 1.931 33.702 31.823 -0.086 0.000 1.045 4 V HN 1.532 nan 8.190 nan 0.000 0.428 5 G N 5.653 114.453 108.800 0.000 0.000 2.662 5 G HA2 0.755 4.714 3.960 -0.000 0.000 0.302 5 G HA3 0.755 4.714 3.960 -0.000 0.000 0.302 5 G C -1.275 173.648 174.900 0.037 0.000 1.389 5 G CA -0.410 44.708 45.100 0.029 0.000 0.998 5 G HN 1.394 nan 8.290 nan 0.000 0.502 6 I N -0.201 120.398 120.570 0.049 0.000 2.730 6 I HA 0.832 5.002 4.170 -0.000 0.000 0.298 6 I C -0.179 175.997 176.117 0.098 0.000 1.089 6 I CA -0.928 60.422 61.300 0.084 0.000 1.041 6 I CB 2.748 40.813 38.000 0.110 0.000 1.235 6 I HN 0.515 nan 8.210 nan 0.000 0.423 7 T N 3.919 118.541 114.554 0.114 0.000 2.867 7 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 7 T C -0.327 174.478 174.700 0.174 0.000 1.000 7 T CA -0.629 61.530 62.100 0.098 0.000 1.042 7 T CB 1.736 70.627 68.868 0.037 0.000 0.973 7 T HN 0.628 nan 8.240 nan 0.000 0.465 8 L N 1.141 122.422 121.223 0.097 0.000 2.211 8 L HA 0.555 4.895 4.340 -0.000 0.000 0.259 8 L C 1.491 178.375 176.870 0.024 0.000 1.031 8 L CA -1.466 53.415 54.840 0.068 0.000 0.877 8 L CB 1.073 43.152 42.059 0.033 0.000 1.457 8 L HN 0.524 nan 8.230 nan 0.000 0.466 9 K N 0.315 120.717 120.400 0.004 0.000 2.049 9 K HA -0.194 4.125 4.320 -0.000 0.000 0.219 9 K C 0.477 177.065 176.600 -0.020 0.000 1.056 9 K CA 2.020 58.301 56.287 -0.010 0.000 0.946 9 K CB -0.097 32.394 32.500 -0.014 0.000 0.723 9 K HN 0.486 nan 8.250 nan 0.000 0.453 10 D N -1.778 118.613 120.400 -0.016 0.000 2.673 10 D HA 0.296 4.936 4.640 -0.000 0.000 0.278 10 D C -1.026 175.268 176.300 -0.010 0.000 1.393 10 D CA 0.104 54.091 54.000 -0.021 0.000 0.805 10 D CB 0.953 41.743 40.800 -0.017 0.000 1.110 10 D HN 0.174 nan 8.370 nan 0.000 0.476 11 A N 0.066 122.885 122.820 -0.002 0.000 2.572 11 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 11 A C -1.044 176.553 177.584 0.022 0.000 1.072 11 A CA -0.538 51.506 52.037 0.012 0.000 0.691 11 A CB 1.945 20.950 19.000 0.009 0.000 1.291 11 A HN -0.068 nan 8.150 nan 0.000 0.404 12 V N 1.905 121.839 119.914 0.032 0.000 2.604 12 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 12 V C -0.596 175.510 176.094 0.021 0.000 1.043 12 V CA -0.248 62.078 62.300 0.043 0.000 0.888 12 V CB 1.535 33.401 31.823 0.072 0.000 0.995 12 V HN 0.701 nan 8.190 nan 0.000 0.429 13 I N 5.296 125.879 120.570 0.022 0.000 2.433 13 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 13 I C -0.409 175.708 176.117 0.000 0.000 1.001 13 I CA -0.337 60.959 61.300 -0.007 0.000 1.119 13 I CB 1.814 39.812 38.000 -0.004 0.000 1.289 13 I HN 0.416 nan 8.210 nan 0.000 0.438 14 M N 5.287 124.874 119.600 -0.021 0.000 2.464 14 M HA 0.817 5.297 4.480 -0.000 0.000 0.308 14 M C -0.802 175.486 176.300 -0.021 0.000 1.127 14 M CA -0.538 54.762 55.300 0.000 0.000 0.913 14 M CB 2.629 35.254 32.600 0.042 0.000 1.689 14 M HN 0.680 nan 8.290 nan 0.000 0.445 15 A N 1.228 124.041 122.820 -0.012 0.000 2.574 15 A HA 0.929 5.249 4.320 -0.000 0.000 0.297 15 A C -0.719 176.858 177.584 -0.011 0.000 1.062 15 A CA -0.607 51.417 52.037 -0.021 0.000 0.686 15 A CB 1.796 20.777 19.000 -0.031 0.000 1.285 15 A HN 0.823 nan 8.150 nan 0.000 0.403 16 T N -1.288 113.257 114.554 -0.016 0.000 2.865 16 T HA 0.772 5.122 4.350 -0.000 0.000 0.294 16 T C -0.226 174.467 174.700 -0.012 0.000 1.119 16 T CA -0.334 61.762 62.100 -0.007 0.000 1.007 16 T CB 1.545 70.410 68.868 -0.005 0.000 1.225 16 T HN 0.955 nan 8.240 nan 0.000 0.515 17 E N 0.688 120.887 120.200 -0.001 0.000 3.029 17 E HA 0.616 4.966 4.350 -0.000 0.000 0.249 17 E C 0.390 176.991 176.600 0.002 0.000 1.089 17 E CA -0.987 55.412 56.400 -0.002 0.000 1.089 17 E CB 0.643 30.346 29.700 0.004 0.000 1.428 17 E HN 0.619 nan 8.360 nan 0.000 0.555 18 R N -1.042 119.464 120.500 0.009 0.000 2.538 18 R HA 0.244 4.584 4.340 -0.000 0.000 0.372 18 R C -0.022 176.301 176.300 0.037 0.000 0.950 18 R CA -0.393 55.715 56.100 0.014 0.000 1.168 18 R CB 0.557 30.858 30.300 0.003 0.000 1.542 18 R HN 0.361 nan 8.270 nan 0.000 0.536 19 R N 1.714 122.238 120.500 0.041 0.000 2.442 19 R HA 0.225 4.565 4.340 -0.000 0.000 0.291 19 R C -0.721 175.621 176.300 0.070 0.000 1.069 19 R CA 0.088 56.221 56.100 0.056 0.000 1.022 19 R CB 0.827 31.154 30.300 0.046 0.000 0.976 19 R HN -0.197 nan 8.270 nan 0.000 0.443 20 V N 5.122 125.091 119.914 0.092 0.000 2.350 20 V HA 0.256 4.376 4.120 -0.000 0.000 0.285 20 V C 0.038 176.175 176.094 0.072 0.000 1.014 20 V CA -0.675 61.687 62.300 0.103 0.000 0.831 20 V CB 1.332 33.258 31.823 0.172 0.000 1.000 20 V HN 1.006 nan 8.190 nan 0.000 0.433 21 T N 2.103 116.692 114.554 0.059 0.000 2.952 21 T HA 0.727 5.077 4.350 -0.000 0.000 0.286 21 T C -0.321 174.396 174.700 0.028 0.000 1.024 21 T CA -0.773 61.357 62.100 0.050 0.000 1.029 21 T CB 2.150 71.061 68.868 0.072 0.000 1.094 21 T HN 0.515 nan 8.240 nan 0.000 0.515 22 M N 2.311 121.925 119.600 0.024 0.000 1.999 22 M HA 0.327 4.807 4.480 -0.000 0.000 0.299 22 M C -0.208 176.148 176.300 0.093 0.000 0.900 22 M CA -0.018 55.296 55.300 0.023 0.000 0.904 22 M CB -0.255 32.312 32.600 -0.056 0.000 1.477 22 M HN 1.121 nan 8.290 nan 0.000 0.403 23 E N 1.537 121.783 120.200 0.077 0.000 3.213 23 E HA -0.311 4.039 4.350 -0.000 0.000 0.374 23 E C 0.101 176.760 176.600 0.098 0.000 1.500 23 E CA 2.193 58.642 56.400 0.082 0.000 1.497 23 E CB -0.656 29.093 29.700 0.080 0.000 1.692 23 E HN 0.826 nan 8.360 nan 0.000 0.494 24 N N 0.019 118.780 118.700 0.101 0.000 2.398 24 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 24 N C -0.283 175.307 175.510 0.133 0.000 1.122 24 N CA 0.205 53.306 53.050 0.085 0.000 0.866 24 N CB 0.021 38.532 38.487 0.040 0.000 0.970 24 N HN 0.072 nan 8.380 nan 0.000 0.462 25 F N 2.079 122.026 119.950 -0.005 0.000 2.438 25 F HA 0.320 4.847 4.527 -0.000 0.000 0.360 25 F C 0.362 176.147 175.800 -0.025 0.000 1.118 25 F CA -1.572 56.418 58.000 -0.017 0.000 1.164 25 F CB -0.045 38.943 39.000 -0.020 0.000 1.131 25 F HN -0.139 nan 8.300 nan 0.000 0.527 26 I N 8.700 129.544 120.570 0.457 0.000 2.357 26 I HA -0.033 4.137 4.170 -0.000 0.000 0.300 26 I C 1.173 177.367 176.117 0.128 0.000 1.159 26 I CA 0.166 61.596 61.300 0.216 0.000 1.339 26 I CB 0.281 38.358 38.000 0.129 0.000 1.458 26 I HN 0.703 nan 8.210 nan 0.000 0.577 27 M N 4.017 123.525 119.600 -0.153 0.000 2.123 27 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 27 M C 0.418 176.325 176.300 -0.656 0.000 1.069 27 M CA 1.474 56.450 55.300 -0.540 0.000 1.133 27 M CB -0.101 32.134 32.600 -0.609 0.000 1.356 27 M HN 0.460 nan 8.290 nan 0.000 0.415 28 H N -0.115 118.949 119.070 -0.011 0.000 2.667 28 H HA 0.315 4.871 4.556 -0.000 0.000 0.353 28 H C -0.235 175.103 175.328 0.017 0.000 1.072 28 H CA -0.463 55.587 56.048 0.003 0.000 1.214 28 H CB 1.305 31.063 29.762 -0.007 0.000 1.600 28 H HN 0.133 nan 8.280 nan 0.000 0.527 29 K N 0.882 121.356 120.400 0.124 0.000 2.379 29 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 29 K C 0.646 177.285 176.600 0.064 0.000 1.031 29 K CA 0.233 56.565 56.287 0.076 0.000 1.037 29 K CB 0.953 33.484 32.500 0.053 0.000 0.824 29 K HN 0.356 nan 8.250 nan 0.000 0.516 30 N N 1.167 119.912 118.700 0.075 0.000 2.642 30 N HA 0.088 4.828 4.740 -0.000 0.000 0.308 30 N C -0.676 174.846 175.510 0.019 0.000 1.914 30 N CA -0.092 52.980 53.050 0.037 0.000 0.893 30 N CB 0.925 39.429 38.487 0.029 0.000 1.322 30 N HN 0.085 nan 8.380 nan 0.000 0.490 31 G N 0.650 109.465 108.800 0.026 0.000 2.599 31 G HA2 0.160 4.120 3.960 -0.000 0.000 0.264 31 G HA3 0.160 4.120 3.960 -0.000 0.000 0.264 31 G C -0.488 174.399 174.900 -0.022 0.000 1.200 31 G CA -0.270 44.829 45.100 -0.001 0.000 0.896 31 G HN 0.251 nan 8.290 nan 0.000 0.536 32 K N -0.249 120.133 120.400 -0.031 0.000 2.244 32 K HA 0.431 4.751 4.320 -0.000 0.000 0.260 32 K C -0.047 176.472 176.600 -0.135 0.000 0.951 32 K CA -0.652 55.543 56.287 -0.154 0.000 0.826 32 K CB 1.049 33.393 32.500 -0.261 0.000 1.108 32 K HN 0.420 nan 8.250 nan 0.000 0.433 33 K N 3.080 123.352 120.400 -0.213 0.000 2.517 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.210 33 K C -0.774 175.812 176.600 -0.024 0.000 1.166 33 K CA -0.308 55.984 56.287 0.009 0.000 1.030 33 K CB 0.679 33.207 32.500 0.047 0.000 0.974 33 K HN 0.297 nan 8.250 nan 0.000 0.585 34 L N 0.690 121.684 121.223 -0.382 0.000 2.381 34 L HA 0.568 4.908 4.340 -0.000 0.000 0.274 34 L C -1.743 174.873 176.870 -0.423 0.000 0.988 34 L CA -0.498 54.236 54.840 -0.176 0.000 0.824 34 L CB 0.891 42.908 42.059 -0.069 0.000 1.263 34 L HN -0.117 nan 8.230 nan 0.000 0.410 35 F N 2.487 122.480 119.950 0.072 0.000 2.578 35 F HA 0.466 4.993 4.527 -0.000 0.000 0.311 35 F C -0.183 175.539 175.800 -0.130 0.000 1.094 35 F CA -0.542 57.450 58.000 -0.014 0.000 0.923 35 F CB 2.010 40.985 39.000 -0.041 0.000 1.230 35 F HN 0.505 nan 8.300 nan 0.000 0.450 36 Q N 3.757 123.397 119.800 -0.267 0.000 2.288 36 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 36 Q C 0.287 176.144 176.000 -0.239 0.000 0.957 36 Q CA -0.099 55.293 55.803 -0.685 0.000 0.919 36 Q CB 0.909 28.931 28.738 -1.193 0.000 1.185 36 Q HN 0.874 nan 8.270 nan 0.000 0.408 37 I N -0.551 119.925 120.570 -0.158 0.000 4.181 37 I HA 0.521 4.691 4.170 -0.000 0.000 0.331 37 I C -0.192 175.880 176.117 -0.075 0.000 1.312 37 I CA -0.269 60.981 61.300 -0.082 0.000 1.146 37 I CB 0.719 38.694 38.000 -0.042 0.000 1.074 37 I HN 0.410 nan 8.210 nan 0.000 0.402 38 D N -0.107 120.239 120.400 -0.089 0.000 2.692 38 D HA 0.231 4.871 4.640 -0.000 0.000 0.290 38 D C 0.729 176.975 176.300 -0.091 0.000 1.281 38 D CA 0.027 53.993 54.000 -0.056 0.000 0.804 38 D CB 1.783 42.583 40.800 -0.000 0.000 1.331 38 D HN -0.103 nan 8.370 nan 0.000 0.432 39 T N -0.032 114.458 114.554 -0.106 0.000 2.620 39 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 39 T C 0.940 175.383 174.700 -0.428 0.000 1.044 39 T CA 1.712 63.626 62.100 -0.310 0.000 1.161 39 T CB -0.396 68.233 68.868 -0.397 0.000 0.862 39 T HN 0.418 nan 8.240 nan 0.000 0.438 40 Y N 1.113 121.466 120.300 0.087 0.000 2.734 40 Y HA 0.421 4.971 4.550 -0.000 0.000 0.278 40 Y C 0.156 176.145 175.900 0.147 0.000 1.108 40 Y CA -0.678 57.498 58.100 0.127 0.000 1.211 40 Y CB 0.250 38.772 38.460 0.103 0.000 1.182 40 Y HN -0.001 nan 8.280 nan 0.000 0.547 41 T N -0.039 114.644 114.554 0.216 0.000 2.928 41 T HA 0.666 5.016 4.350 -0.000 0.000 0.296 41 T C 0.171 174.964 174.700 0.154 0.000 1.000 41 T CA -0.809 61.401 62.100 0.183 0.000 0.989 41 T CB 1.704 70.636 68.868 0.105 0.000 1.005 41 T HN 0.395 nan 8.240 nan 0.000 0.442 42 G N 1.629 110.580 108.800 0.251 0.000 2.600 42 G HA2 0.804 4.764 3.960 -0.000 0.000 0.303 42 G HA3 0.804 4.764 3.960 -0.000 0.000 0.303 42 G C -1.408 173.609 174.900 0.195 0.000 1.253 42 G CA -0.799 44.465 45.100 0.274 0.000 0.974 42 G HN 0.703 nan 8.290 nan 0.000 0.483 43 M N 1.353 121.072 119.600 0.198 0.000 2.324 43 M HA 0.467 4.947 4.480 -0.000 0.000 0.288 43 M C -0.326 176.104 176.300 0.216 0.000 1.097 43 M CA -0.617 54.784 55.300 0.167 0.000 0.928 43 M CB 2.317 34.982 32.600 0.108 0.000 1.648 43 M HN 0.733 nan 8.290 nan 0.000 0.460 44 T N 2.665 117.318 114.554 0.165 0.000 2.929 44 T HA 0.795 5.145 4.350 -0.000 0.000 0.284 44 T C -0.322 174.463 174.700 0.141 0.000 1.014 44 T CA -0.806 61.392 62.100 0.164 0.000 1.051 44 T CB 1.126 70.060 68.868 0.109 0.000 1.028 44 T HN 0.671 nan 8.240 nan 0.000 0.485 45 I N -0.508 120.157 120.570 0.158 0.000 2.569 45 I HA 0.923 5.093 4.170 -0.000 0.000 0.296 45 I C -0.547 175.627 176.117 0.094 0.000 1.028 45 I CA -1.462 59.906 61.300 0.113 0.000 1.082 45 I CB 1.778 39.849 38.000 0.118 0.000 1.264 45 I HN 0.980 nan 8.210 nan 0.000 0.429 46 A N 3.622 126.485 122.820 0.071 0.000 2.572 46 A HA 1.004 5.324 4.320 -0.000 0.000 0.295 46 A C -0.005 177.613 177.584 0.057 0.000 1.072 46 A CA -0.071 52.006 52.037 0.066 0.000 0.691 46 A CB 1.132 20.172 19.000 0.067 0.000 1.291 46 A HN 2.047 nan 8.150 nan 0.000 0.404 47 G N -0.687 108.146 108.800 0.055 0.000 2.418 47 G HA2 0.320 4.280 3.960 -0.000 0.000 0.206 47 G HA3 0.320 4.280 3.960 -0.000 0.000 0.206 47 G C -0.727 174.201 174.900 0.046 0.000 1.202 47 G CA -0.164 44.966 45.100 0.050 0.000 1.061 47 G HN 2.028 nan 8.290 nan 0.000 0.563 48 L N 1.378 122.627 121.223 0.043 0.000 2.418 48 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 48 L C 1.877 178.765 176.870 0.031 0.000 1.135 48 L CA 0.653 55.515 54.840 0.036 0.000 0.870 48 L CB 1.147 43.226 42.059 0.034 0.000 1.154 48 L HN 0.739 nan 8.230 nan 0.000 0.462 49 V N 5.416 125.346 119.914 0.027 0.000 2.255 49 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 49 V C 2.212 178.304 176.094 -0.003 0.000 1.051 49 V CA 2.276 64.588 62.300 0.019 0.000 1.018 49 V CB -1.524 30.313 31.823 0.023 0.000 0.641 49 V HN 1.044 nan 8.190 nan 0.000 0.445 50 G N -0.282 108.516 108.800 -0.004 0.000 2.476 50 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 50 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 50 G C 1.254 176.143 174.900 -0.018 0.000 1.164 50 G CA 1.240 46.329 45.100 -0.018 0.000 0.768 50 G HN 0.517 nan 8.290 nan 0.000 0.560 51 D N 0.898 121.313 120.400 0.025 0.000 2.097 51 D HA -0.023 4.617 4.640 -0.000 0.000 0.195 51 D C 2.848 179.155 176.300 0.011 0.000 0.989 51 D CA 1.320 55.386 54.000 0.109 0.000 0.827 51 D CB -0.555 40.358 40.800 0.188 0.000 0.966 51 D HN 0.309 nan 8.370 nan 0.000 0.456 52 A N 0.750 123.553 122.820 -0.028 0.000 1.933 52 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 52 A C 2.124 179.597 177.584 -0.185 0.000 1.175 52 A CA 1.396 53.378 52.037 -0.091 0.000 0.628 52 A CB -0.582 18.402 19.000 -0.028 0.000 0.814 52 A HN 0.223 nan 8.150 nan 0.000 0.444 53 Q N -0.524 119.177 119.800 -0.165 0.000 2.084 53 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 53 Q C 2.140 177.969 176.000 -0.285 0.000 0.978 53 Q CA 1.566 57.227 55.803 -0.237 0.000 0.844 53 Q CB -0.388 28.262 28.738 -0.146 0.000 0.898 53 Q HN 0.476 nan 8.270 nan 0.000 0.426 54 V N 1.333 121.083 119.914 -0.273 0.000 2.332 54 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 54 V C 2.192 177.899 176.094 -0.646 0.000 1.055 54 V CA 1.644 63.680 62.300 -0.440 0.000 1.038 54 V CB -0.491 31.101 31.823 -0.385 0.000 0.651 54 V HN 0.355 nan 8.190 nan 0.000 0.450 55 L N -0.732 120.177 121.223 -0.523 0.000 2.093 55 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 55 L C 2.442 179.133 176.870 -0.298 0.000 1.085 55 L CA 0.931 55.493 54.840 -0.463 0.000 0.755 55 L CB -0.604 41.189 42.059 -0.443 0.000 0.904 55 L HN 0.202 nan 8.230 nan 0.000 0.435 56 V N -0.042 119.666 119.914 -0.343 0.000 2.295 56 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 56 V C 2.624 178.566 176.094 -0.254 0.000 1.049 56 V CA 1.796 63.871 62.300 -0.374 0.000 1.024 56 V CB -0.611 30.773 31.823 -0.731 0.000 0.648 56 V HN 0.430 nan 8.190 nan 0.000 0.447 57 R N -1.417 118.947 120.500 -0.226 0.000 2.081 57 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 57 R C 2.371 178.711 176.300 0.066 0.000 1.131 57 R CA 1.642 57.689 56.100 -0.087 0.000 0.960 57 R CB -0.463 29.794 30.300 -0.071 0.000 0.856 57 R HN 0.442 nan 8.270 nan 0.000 0.436 58 Y N 0.547 120.773 120.300 -0.123 0.000 2.128 58 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 58 Y C 2.413 178.250 175.900 -0.104 0.000 1.154 58 Y CA 0.921 58.958 58.100 -0.104 0.000 1.149 58 Y CB -0.401 37.984 38.460 -0.125 0.000 0.976 58 Y HN -0.020 nan 8.280 nan 0.000 0.505 59 M N 0.001 119.626 119.600 0.041 0.000 2.099 59 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 59 M C 2.016 178.296 176.300 -0.033 0.000 1.067 59 M CA 1.432 56.716 55.300 -0.027 0.000 1.124 59 M CB -1.181 31.380 32.600 -0.065 0.000 1.353 59 M HN 0.148 nan 8.290 nan 0.000 0.410 60 K N 0.165 120.540 120.400 -0.042 0.000 2.063 60 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 60 K C 2.111 178.701 176.600 -0.017 0.000 1.048 60 K CA 1.675 57.939 56.287 -0.038 0.000 0.928 60 K CB -0.303 32.169 32.500 -0.048 0.000 0.713 60 K HN 0.314 nan 8.250 nan 0.000 0.442 61 A N 1.357 124.175 122.820 -0.004 0.000 1.873 61 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 61 A C 2.106 179.689 177.584 -0.002 0.000 1.186 61 A CA 1.861 53.898 52.037 -0.000 0.000 0.616 61 A CB -0.452 18.552 19.000 0.007 0.000 0.823 61 A HN 0.319 nan 8.150 nan 0.000 0.442 62 E N 0.366 120.561 120.200 -0.009 0.000 2.106 62 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 62 E C 1.790 178.409 176.600 0.030 0.000 0.984 62 E CA 1.174 57.573 56.400 -0.002 0.000 0.806 62 E CB -0.384 29.298 29.700 -0.030 0.000 0.750 62 E HN 0.573 nan 8.360 nan 0.000 0.458 63 L N 0.308 121.533 121.223 0.002 0.000 2.217 63 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 63 L C 2.605 179.514 176.870 0.065 0.000 1.107 63 L CA 1.476 56.324 54.840 0.013 0.000 0.783 63 L CB -0.558 41.483 42.059 -0.031 0.000 0.919 63 L HN 0.316 nan 8.230 nan 0.000 0.442 64 E N 0.868 121.090 120.200 0.036 0.000 2.046 64 E HA -0.247 4.103 4.350 -0.000 0.000 0.190 64 E C 2.268 178.898 176.600 0.051 0.000 0.982 64 E CA 0.831 57.252 56.400 0.035 0.000 0.800 64 E CB 0.038 29.744 29.700 0.010 0.000 0.756 64 E HN 0.231 nan 8.360 nan 0.000 0.449 65 L N 0.672 121.924 121.223 0.048 0.000 1.990 65 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 65 L C 2.294 179.204 176.870 0.067 0.000 1.072 65 L CA 2.074 56.939 54.840 0.042 0.000 0.755 65 L CB -1.046 41.032 42.059 0.031 0.000 0.889 65 L HN 0.316 nan 8.230 nan 0.000 0.432 66 Y N 0.190 120.477 120.300 -0.022 0.000 2.224 66 Y HA -0.259 4.291 4.550 -0.000 0.000 0.289 66 Y C 2.878 178.773 175.900 -0.008 0.000 1.146 66 Y CA 2.190 60.279 58.100 -0.018 0.000 1.182 66 Y CB -0.267 38.181 38.460 -0.021 0.000 0.983 66 Y HN 0.229 nan 8.280 nan 0.000 0.524 67 R N -0.399 120.223 120.500 0.203 0.000 2.081 67 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 67 R C 1.833 178.145 176.300 0.021 0.000 1.131 67 R CA 1.585 57.760 56.100 0.125 0.000 0.960 67 R CB -0.364 30.003 30.300 0.112 0.000 0.856 67 R HN 0.359 nan 8.270 nan 0.000 0.436 68 L N 1.181 122.407 121.223 0.006 0.000 2.056 68 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 68 L C 2.396 179.232 176.870 -0.056 0.000 1.078 68 L CA 1.708 56.537 54.840 -0.018 0.000 0.749 68 L CB -0.850 41.202 42.059 -0.011 0.000 0.901 68 L HN 0.215 nan 8.230 nan 0.000 0.433 69 Q N -1.235 118.506 119.800 -0.098 0.000 2.083 69 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 69 Q C 2.121 178.007 176.000 -0.190 0.000 0.969 69 Q CA 1.214 56.931 55.803 -0.144 0.000 0.838 69 Q CB 0.004 28.634 28.738 -0.180 0.000 0.900 69 Q HN 0.221 nan 8.270 nan 0.000 0.436 70 R N -0.158 120.176 120.500 -0.277 0.000 2.280 70 R HA 0.162 4.502 4.340 -0.000 0.000 0.195 70 R C 0.063 176.297 176.300 -0.110 0.000 0.935 70 R CA 0.131 56.074 56.100 -0.261 0.000 1.033 70 R CB 0.332 30.347 30.300 -0.474 0.000 0.964 70 R HN 0.064 nan 8.270 nan 0.000 0.489 71 R N -1.081 119.380 120.500 -0.064 0.000 3.863 71 R HA -0.143 4.197 4.340 -0.000 0.000 0.313 71 R C -0.912 175.401 176.300 0.022 0.000 1.202 71 R CA 1.108 57.200 56.100 -0.012 0.000 0.852 71 R CB -2.157 28.134 30.300 -0.014 0.000 1.292 71 R HN 0.210 nan 8.270 nan 0.000 0.519 72 V N -4.104 115.837 119.914 0.045 0.000 3.087 72 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 72 V C -0.093 176.107 176.094 0.177 0.000 1.187 72 V CA -1.427 60.933 62.300 0.101 0.000 0.999 72 V CB 2.347 34.227 31.823 0.094 0.000 1.049 72 V HN 0.162 nan 8.190 nan 0.000 0.431 73 N N 2.367 121.176 118.700 0.183 0.000 2.492 73 N HA 0.362 5.102 4.740 -0.000 0.000 0.260 73 N C -0.027 175.600 175.510 0.196 0.000 1.215 73 N CA -0.151 53.017 53.050 0.198 0.000 0.923 73 N CB 0.653 39.260 38.487 0.200 0.000 1.092 73 N HN 0.935 nan 8.380 nan 0.000 0.448 74 M N 2.998 122.658 119.600 0.100 0.000 2.284 74 M HA 0.079 4.559 4.480 -0.000 0.000 0.351 74 M C -2.167 174.077 176.300 -0.095 0.000 1.443 74 M CA -0.966 54.204 55.300 -0.216 0.000 1.031 74 M CB 0.471 32.678 32.600 -0.654 0.000 1.893 74 M HN 0.330 nan 8.290 nan 0.000 0.456 75 P HA -0.043 nan 4.420 nan 0.000 0.267 75 P C 0.602 177.834 177.300 -0.114 0.000 1.200 75 P CA -0.282 62.789 63.100 -0.048 0.000 0.772 75 P CB 0.329 32.002 31.700 -0.044 0.000 0.855 76 I N 1.914 122.449 120.570 -0.058 0.000 2.208 76 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 76 I C 1.998 177.891 176.117 -0.372 0.000 1.097 76 I CA 1.768 63.020 61.300 -0.079 0.000 1.363 76 I CB -1.323 36.780 38.000 0.172 0.000 1.051 76 I HN 0.560 nan 8.210 nan 0.000 0.413 77 E N 1.031 120.978 120.200 -0.423 0.000 2.153 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 77 E C 2.283 178.600 176.600 -0.473 0.000 0.988 77 E CA 1.231 57.248 56.400 -0.638 0.000 0.811 77 E CB 0.089 29.625 29.700 -0.272 0.000 0.746 77 E HN 0.467 nan 8.360 nan 0.000 0.466 78 A N 0.159 122.790 122.820 -0.314 0.000 1.969 78 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 78 A C 2.309 179.713 177.584 -0.300 0.000 1.169 78 A CA 1.078 52.954 52.037 -0.268 0.000 0.635 78 A CB -0.348 18.505 19.000 -0.245 0.000 0.810 78 A HN 0.205 nan 8.150 nan 0.000 0.445 79 V N -0.145 119.578 119.914 -0.318 0.000 2.307 79 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 79 V C 3.053 178.982 176.094 -0.275 0.000 1.045 79 V CA 1.897 64.036 62.300 -0.268 0.000 1.024 79 V CB -1.235 30.468 31.823 -0.200 0.000 0.651 79 V HN 0.588 nan 8.190 nan 0.000 0.449 80 A N -0.197 122.374 122.820 -0.416 0.000 1.902 80 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 80 A C 2.394 179.812 177.584 -0.276 0.000 1.181 80 A CA 2.491 54.281 52.037 -0.413 0.000 0.623 80 A CB -0.981 17.513 19.000 -0.843 0.000 0.818 80 A HN 0.505 nan 8.150 nan 0.000 0.443 81 T N 0.130 114.515 114.554 -0.282 0.000 2.746 81 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 81 T C 1.825 176.447 174.700 -0.131 0.000 1.039 81 T CA 1.426 63.422 62.100 -0.174 0.000 1.142 81 T CB -0.381 68.392 68.868 -0.158 0.000 0.866 81 T HN 0.306 nan 8.240 nan 0.000 0.444 82 L N 1.139 122.273 121.223 -0.150 0.000 1.989 82 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 82 L C 2.213 179.027 176.870 -0.093 0.000 1.071 82 L CA 1.670 56.440 54.840 -0.116 0.000 0.749 82 L CB -0.898 41.077 42.059 -0.140 0.000 0.890 82 L HN 0.240 nan 8.230 nan 0.000 0.431 83 L N -1.156 120.003 121.223 -0.107 0.000 2.012 83 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 83 L C 2.509 179.344 176.870 -0.060 0.000 1.073 83 L CA 1.555 56.343 54.840 -0.087 0.000 0.748 83 L CB -0.709 41.294 42.059 -0.094 0.000 0.891 83 L HN 0.280 nan 8.230 nan 0.000 0.431 84 S N -0.039 115.623 115.700 -0.063 0.000 2.359 84 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 84 S C 1.740 176.324 174.600 -0.027 0.000 1.039 84 S CA 1.670 59.846 58.200 -0.040 0.000 1.042 84 S CB -0.434 62.738 63.200 -0.046 0.000 0.915 84 S HN 0.457 nan 8.310 nan 0.000 0.439 85 N N 1.137 119.818 118.700 -0.033 0.000 2.084 85 N HA 0.014 4.754 4.740 -0.000 0.000 0.190 85 N C 1.750 177.261 175.510 0.001 0.000 1.030 85 N CA 1.137 54.175 53.050 -0.018 0.000 0.849 85 N CB -0.432 38.041 38.487 -0.024 0.000 1.012 85 N HN 0.404 nan 8.380 nan 0.000 0.423 86 M N 0.568 120.170 119.600 0.003 0.000 2.065 86 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 86 M C 2.093 178.453 176.300 0.099 0.000 1.069 86 M CA 1.427 56.754 55.300 0.045 0.000 1.110 86 M CB -0.395 32.219 32.600 0.023 0.000 1.328 86 M HN 0.067 nan 8.290 nan 0.000 0.405 87 L N -0.506 120.761 121.223 0.073 0.000 2.056 87 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 87 L C 2.402 179.308 176.870 0.060 0.000 1.078 87 L CA 1.092 56.005 54.840 0.121 0.000 0.749 87 L CB -1.079 41.022 42.059 0.071 0.000 0.901 87 L HN 0.510 nan 8.230 nan 0.000 0.433 88 N N 0.365 119.073 118.700 0.014 0.000 2.188 88 N HA -0.211 4.529 4.740 -0.000 0.000 0.184 88 N C 1.854 177.345 175.510 -0.032 0.000 1.018 88 N CA 1.196 54.230 53.050 -0.027 0.000 0.858 88 N CB 0.116 38.584 38.487 -0.031 0.000 0.989 88 N HN 0.456 nan 8.380 nan 0.000 0.426 89 Q N 0.024 119.828 119.800 0.006 0.000 2.170 89 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 89 Q C 1.501 177.509 176.000 0.014 0.000 0.976 89 Q CA 1.387 57.199 55.803 0.015 0.000 0.858 89 Q CB 0.179 28.937 28.738 0.034 0.000 0.907 89 Q HN 0.381 nan 8.270 nan 0.000 0.433 90 V N -2.455 117.471 119.914 0.020 0.000 3.099 90 V HA 0.193 4.313 4.120 -0.000 0.000 0.356 90 V C 1.323 177.382 176.094 -0.058 0.000 1.364 90 V CA -0.157 62.139 62.300 -0.008 0.000 1.229 90 V CB 0.065 31.873 31.823 -0.025 0.000 1.227 90 V HN 0.147 nan 8.190 nan 0.000 0.493 91 K N 0.560 120.883 120.400 -0.128 0.000 2.107 91 K HA -0.236 4.084 4.320 -0.000 0.000 0.211 91 K C 1.526 177.941 176.600 -0.310 0.000 1.049 91 K CA 2.689 58.810 56.287 -0.277 0.000 0.927 91 K CB -0.272 31.926 32.500 -0.503 0.000 0.714 91 K HN 0.725 nan 8.250 nan 0.000 0.452 92 Y N -1.150 119.144 120.300 -0.009 0.000 2.510 92 Y HA 0.144 4.694 4.550 -0.000 0.000 0.273 92 Y C 0.924 176.805 175.900 -0.031 0.000 1.119 92 Y CA -0.051 58.040 58.100 -0.015 0.000 1.286 92 Y CB 0.521 38.975 38.460 -0.011 0.000 1.061 92 Y HN -0.079 nan 8.280 nan 0.000 0.542 93 M N 2.474 122.103 119.600 0.049 0.000 2.854 93 M HA 0.271 4.751 4.480 -0.000 0.000 0.203 93 M C -2.791 173.435 176.300 -0.123 0.000 1.069 93 M CA -1.505 53.779 55.300 -0.027 0.000 0.803 93 M CB 0.827 33.408 32.600 -0.032 0.000 1.380 93 M HN -0.166 nan 8.290 nan 0.000 0.494 94 P HA 0.185 nan 4.420 nan 0.000 0.278 94 P C -1.265 175.929 177.300 -0.177 0.000 1.258 94 P CA -0.228 62.809 63.100 -0.106 0.000 0.811 94 P CB 0.601 32.283 31.700 -0.029 0.000 1.063 95 Y N 0.359 120.649 120.300 -0.015 0.000 2.436 95 Y HA 0.191 4.741 4.550 -0.000 0.000 0.336 95 Y C 1.531 177.421 175.900 -0.017 0.000 1.049 95 Y CA 0.015 58.101 58.100 -0.022 0.000 1.294 95 Y CB 0.134 38.575 38.460 -0.031 0.000 1.179 95 Y HN 0.106 nan 8.280 nan 0.000 0.520 96 M N 5.983 125.651 119.600 0.112 0.000 3.586 96 M HA 0.247 4.727 4.480 -0.000 0.000 0.225 96 M C -0.840 175.503 176.300 0.072 0.000 1.428 96 M CA -0.225 55.115 55.300 0.068 0.000 1.613 96 M CB -0.494 32.129 32.600 0.039 0.000 1.063 96 M HN 0.480 nan 8.290 nan 0.000 0.593 97 V N -1.508 118.453 119.914 0.078 0.000 3.130 97 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 97 V C -1.129 174.994 176.094 0.049 0.000 1.158 97 V CA -0.899 61.436 62.300 0.059 0.000 1.029 97 V CB 2.347 34.196 31.823 0.045 0.000 1.057 97 V HN 0.483 nan 8.190 nan 0.000 0.436 98 Q N 1.787 121.615 119.800 0.047 0.000 2.330 98 Q HA 0.748 5.088 4.340 -0.000 0.000 0.269 98 Q C -1.583 174.447 176.000 0.050 0.000 1.022 98 Q CA -0.582 55.252 55.803 0.050 0.000 0.796 98 Q CB 2.464 31.237 28.738 0.060 0.000 1.271 98 Q HN 0.776 nan 8.270 nan 0.000 0.450 99 L N 3.199 124.450 121.223 0.048 0.000 2.362 99 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 99 L C -0.828 176.086 176.870 0.074 0.000 1.002 99 L CA -0.890 53.980 54.840 0.050 0.000 0.818 99 L CB 1.567 43.638 42.059 0.020 0.000 1.298 99 L HN 0.389 nan 8.230 nan 0.000 0.420 100 L N 2.999 124.274 121.223 0.087 0.000 2.322 100 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 100 L C -0.725 176.217 176.870 0.120 0.000 1.014 100 L CA -0.853 54.052 54.840 0.108 0.000 0.815 100 L CB 2.213 44.331 42.059 0.098 0.000 1.247 100 L HN 0.261 nan 8.230 nan 0.000 0.421 101 V N 1.803 121.809 119.914 0.154 0.000 2.448 101 V HA 0.757 4.877 4.120 -0.000 0.000 0.295 101 V C 0.303 176.529 176.094 0.221 0.000 1.025 101 V CA -0.391 62.003 62.300 0.157 0.000 0.859 101 V CB 1.740 33.624 31.823 0.102 0.000 0.988 101 V HN 0.893 nan 8.190 nan 0.000 0.431 102 G N 2.151 111.070 108.800 0.199 0.000 2.591 102 G HA2 0.846 4.806 3.960 -0.000 0.000 0.306 102 G HA3 0.846 4.806 3.960 -0.000 0.000 0.306 102 G C -0.411 174.621 174.900 0.221 0.000 1.334 102 G CA -0.128 45.096 45.100 0.208 0.000 0.981 102 G HN 1.204 nan 8.290 nan 0.000 0.491 103 G N -0.233 108.707 108.800 0.233 0.000 2.342 103 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 103 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 103 G C -1.815 173.212 174.900 0.212 0.000 1.313 103 G CA -0.744 44.497 45.100 0.235 0.000 0.830 103 G HN 0.633 nan 8.290 nan 0.000 0.506 104 I N 1.906 122.592 120.570 0.194 0.000 2.418 104 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 104 I C -0.128 176.027 176.117 0.065 0.000 1.008 104 I CA -0.530 60.822 61.300 0.086 0.000 1.104 104 I CB 1.303 39.300 38.000 -0.006 0.000 1.264 104 I HN 0.841 nan 8.210 nan 0.000 0.438 105 D N 3.314 123.780 120.400 0.110 0.000 2.931 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.241 105 D C 1.326 177.627 176.300 0.001 0.000 1.494 105 D CA 0.614 54.651 54.000 0.061 0.000 1.260 105 D CB -0.268 40.609 40.800 0.128 0.000 0.953 105 D HN 0.434 nan 8.370 nan 0.000 0.240 106 T N -2.442 112.148 114.554 0.060 0.000 3.107 106 T HA 0.630 4.979 4.350 -0.000 0.000 0.249 106 T C 0.566 175.262 174.700 -0.006 0.000 1.096 106 T CA 0.090 62.202 62.100 0.021 0.000 1.012 106 T CB -0.051 68.844 68.868 0.046 0.000 0.977 106 T HN 0.569 nan 8.240 nan 0.000 0.527 107 A N 1.348 124.149 122.820 -0.031 0.000 2.608 107 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 107 A C -3.290 174.074 177.584 -0.366 0.000 1.066 107 A CA -1.777 50.152 52.037 -0.179 0.000 0.676 107 A CB 0.898 19.781 19.000 -0.195 0.000 1.277 107 A HN 0.044 nan 8.150 nan 0.000 0.413 108 P HA 0.474 nan 4.420 nan 0.000 0.275 108 P C -1.121 175.878 177.300 -0.502 0.000 1.227 108 P CA 0.387 63.327 63.100 -0.266 0.000 0.781 108 P CB 0.428 32.058 31.700 -0.117 0.000 0.906 109 H N -0.055 119.054 119.070 0.066 0.000 2.894 109 H HA 0.427 4.983 4.556 -0.000 0.000 0.367 109 H C -0.998 174.352 175.328 0.037 0.000 1.144 109 H CA -0.763 55.302 56.048 0.029 0.000 1.180 109 H CB 1.970 31.844 29.762 0.187 0.000 1.758 109 H HN 0.072 nan 8.280 nan 0.000 0.541 110 V N 3.678 123.599 119.914 0.011 0.000 2.487 110 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 110 V C -0.767 175.228 176.094 -0.165 0.000 1.028 110 V CA -0.574 61.740 62.300 0.023 0.000 0.860 110 V CB 1.206 33.033 31.823 0.007 0.000 0.991 110 V HN 0.467 nan 8.190 nan 0.000 0.427 111 F N 2.119 122.104 119.950 0.057 0.000 2.508 111 F HA 0.617 5.144 4.527 -0.000 0.000 0.325 111 F C 0.489 176.307 175.800 0.030 0.000 1.090 111 F CA -0.409 57.610 58.000 0.031 0.000 0.945 111 F CB 2.252 41.258 39.000 0.010 0.000 1.156 111 F HN 0.397 nan 8.300 nan 0.000 0.463 112 S N 3.541 119.355 115.700 0.190 0.000 2.456 112 S HA 0.793 5.263 4.470 -0.000 0.000 0.316 112 S C -0.974 173.697 174.600 0.118 0.000 1.089 112 S CA -0.386 57.892 58.200 0.130 0.000 1.101 112 S CB 0.133 63.389 63.200 0.094 0.000 0.995 112 S HN 0.427 nan 8.310 nan 0.000 0.468 113 I N 4.558 125.181 120.570 0.089 0.000 2.436 113 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 113 I C -0.297 175.845 176.117 0.042 0.000 1.010 113 I CA -0.644 60.690 61.300 0.057 0.000 1.098 113 I CB 2.074 40.092 38.000 0.030 0.000 1.266 113 I HN 0.650 nan 8.210 nan 0.000 0.434 114 D N 4.774 125.194 120.400 0.034 0.000 2.478 114 D HA 0.523 5.163 4.640 -0.000 0.000 0.263 114 D C 0.981 177.297 176.300 0.028 0.000 1.153 114 D CA -0.657 53.361 54.000 0.031 0.000 1.038 114 D CB 0.962 41.777 40.800 0.025 0.000 1.120 114 D HN 0.458 nan 8.370 nan 0.000 0.564 115 A N -0.606 122.232 122.820 0.030 0.000 2.121 115 A HA 0.243 4.562 4.320 -0.000 0.000 0.218 115 A C 1.825 179.422 177.584 0.021 0.000 1.154 115 A CA 1.297 53.359 52.037 0.042 0.000 0.679 115 A CB -0.938 18.087 19.000 0.040 0.000 0.795 115 A HN 0.644 nan 8.150 nan 0.000 0.458 116 A N -1.830 120.987 122.820 -0.004 0.000 2.345 116 A HA 0.458 4.778 4.320 -0.000 0.000 0.225 116 A C 1.584 179.154 177.584 -0.024 0.000 1.243 116 A CA 0.932 52.947 52.037 -0.037 0.000 0.875 116 A CB -0.735 18.233 19.000 -0.055 0.000 0.929 116 A HN 1.737 nan 8.150 nan 0.000 0.502 117 G N -1.134 107.665 108.800 -0.002 0.000 2.143 117 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.248 117 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.248 117 G C 0.647 175.545 174.900 -0.004 0.000 0.991 117 G CA 0.182 45.280 45.100 -0.004 0.000 0.689 117 G HN 1.409 nan 8.290 nan 0.000 0.522 118 G N -0.310 108.491 108.800 0.002 0.000 2.380 118 G HA2 0.553 4.513 3.960 -0.000 0.000 0.262 118 G HA3 0.553 4.513 3.960 -0.000 0.000 0.262 118 G C 0.034 174.952 174.900 0.029 0.000 1.243 118 G CA 0.907 46.013 45.100 0.011 0.000 0.865 118 G HN 1.225 nan 8.290 nan 0.000 0.513 119 S N 1.050 116.776 115.700 0.044 0.000 2.594 119 S HA 0.634 5.104 4.470 -0.000 0.000 0.296 119 S C -0.764 173.917 174.600 0.135 0.000 1.124 119 S CA -0.584 57.670 58.200 0.090 0.000 1.011 119 S CB 1.391 64.628 63.200 0.061 0.000 1.016 119 S HN 0.597 nan 8.310 nan 0.000 0.485 120 V N 4.397 124.405 119.914 0.157 0.000 2.686 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 120 V C -0.081 176.028 176.094 0.025 0.000 1.065 120 V CA -0.918 61.441 62.300 0.098 0.000 0.894 120 V CB 1.763 33.600 31.823 0.023 0.000 1.004 120 V HN 0.932 nan 8.190 nan 0.000 0.424 121 E N 2.865 122.970 120.200 -0.159 0.000 2.338 121 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 121 E C -1.101 175.316 176.600 -0.305 0.000 1.029 121 E CA -0.099 55.956 56.400 -0.576 0.000 0.872 121 E CB 0.953 30.185 29.700 -0.780 0.000 1.015 121 E HN 0.755 nan 8.360 nan 0.000 0.417 122 D N 2.389 122.613 120.400 -0.294 0.000 2.559 122 D HA 0.196 4.836 4.640 -0.000 0.000 0.250 122 D C 1.071 177.234 176.300 -0.228 0.000 1.135 122 D CA -0.518 53.342 54.000 -0.234 0.000 0.955 122 D CB 1.255 41.929 40.800 -0.210 0.000 1.442 122 D HN 0.477 nan 8.370 nan 0.000 0.471 123 I N -0.086 120.319 120.570 -0.274 0.000 2.315 123 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 123 I C 0.492 176.492 176.117 -0.194 0.000 1.117 123 I CA 0.893 62.063 61.300 -0.217 0.000 1.404 123 I CB -0.379 37.481 38.000 -0.233 0.000 1.071 123 I HN 0.305 nan 8.210 nan 0.000 0.419 124 Y N -0.311 119.854 120.300 -0.226 0.000 2.638 124 Y HA 0.865 5.414 4.550 -0.000 0.000 0.335 124 Y C -0.960 174.871 175.900 -0.116 0.000 1.155 124 Y CA -1.964 56.002 58.100 -0.223 0.000 1.046 124 Y CB 0.814 39.031 38.460 -0.404 0.000 1.303 124 Y HN -0.058 nan 8.280 nan 0.000 0.460 125 A N 0.889 123.794 122.820 0.142 0.000 2.608 125 A HA 0.775 5.095 4.320 -0.000 0.000 0.292 125 A C -1.520 176.015 177.584 -0.082 0.000 1.066 125 A CA -0.182 51.909 52.037 0.089 0.000 0.676 125 A CB 1.483 20.540 19.000 0.096 0.000 1.277 125 A HN 1.270 nan 8.150 nan 0.000 0.413 126 S N -0.500 115.097 115.700 -0.172 0.000 2.549 126 S HA 0.896 5.366 4.470 -0.000 0.000 0.280 126 S C -0.366 174.264 174.600 0.051 0.000 1.109 126 S CA 0.366 58.471 58.200 -0.158 0.000 0.905 126 S CB 1.639 64.585 63.200 -0.423 0.000 1.081 126 S HN 1.998 nan 8.310 nan 0.000 0.477 127 T N 0.044 114.632 114.554 0.055 0.000 2.887 127 T HA 0.927 5.277 4.350 -0.000 0.000 0.292 127 T C 0.349 175.097 174.700 0.080 0.000 1.087 127 T CA -0.047 62.106 62.100 0.089 0.000 1.009 127 T CB 0.836 69.752 68.868 0.081 0.000 1.203 127 T HN 2.004 nan 8.240 nan 0.000 0.518 128 G N 0.603 109.454 108.800 0.084 0.000 2.661 128 G HA2 0.030 3.990 3.960 -0.000 0.000 0.685 128 G HA3 0.030 3.990 3.960 -0.000 0.000 0.685 128 G C 0.677 175.633 174.900 0.093 0.000 1.298 128 G CA 0.395 45.545 45.100 0.082 0.000 0.855 128 G HN 1.875 nan 8.290 nan 0.000 0.560 129 S N -0.997 114.761 115.700 0.097 0.000 2.419 129 S HA 0.046 4.516 4.470 -0.000 0.000 0.235 129 S C 2.360 177.067 174.600 0.178 0.000 1.019 129 S CA 2.051 60.321 58.200 0.116 0.000 0.982 129 S CB -0.237 63.032 63.200 0.115 0.000 0.789 129 S HN 2.156 nan 8.310 nan 0.000 0.490 130 G N 1.369 110.286 108.800 0.195 0.000 2.920 130 G HA2 0.077 4.037 3.960 -0.000 0.000 0.208 130 G HA3 0.077 4.037 3.960 -0.000 0.000 0.208 130 G C 1.475 176.538 174.900 0.271 0.000 1.159 130 G CA 0.536 45.827 45.100 0.318 0.000 0.784 130 G HN 0.701 nan 8.290 nan 0.000 0.535 131 S N 1.709 117.498 115.700 0.148 0.000 2.382 131 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 131 S C 0.214 174.909 174.600 0.158 0.000 1.027 131 S CA 1.202 59.475 58.200 0.121 0.000 0.991 131 S CB -1.054 62.239 63.200 0.155 0.000 0.823 131 S HN 0.274 nan 8.310 nan 0.000 0.469 132 P HA -0.031 nan 4.420 nan 0.000 0.215 132 P C 0.997 178.224 177.300 -0.121 0.000 1.153 132 P CA 1.023 64.070 63.100 -0.088 0.000 0.853 132 P CB -0.290 31.176 31.700 -0.391 0.000 0.788 133 F N -0.807 119.194 119.950 0.086 0.000 2.134 133 F HA -0.149 4.377 4.527 -0.000 0.000 0.299 133 F C 2.429 178.246 175.800 0.029 0.000 1.097 133 F CA 0.987 59.017 58.000 0.050 0.000 1.264 133 F CB -1.878 37.139 39.000 0.028 0.000 1.001 133 F HN -0.261 nan 8.300 nan 0.000 0.479 134 V N -0.972 119.040 119.914 0.162 0.000 2.295 134 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 134 V C 2.134 178.188 176.094 -0.068 0.000 1.049 134 V CA 1.806 64.104 62.300 -0.003 0.000 1.024 134 V CB -0.885 30.879 31.823 -0.098 0.000 0.648 134 V HN 0.254 nan 8.190 nan 0.000 0.447 135 Y N 1.371 121.681 120.300 0.017 0.000 2.193 135 Y HA -0.190 4.360 4.550 -0.000 0.000 0.285 135 Y C 2.498 178.408 175.900 0.016 0.000 1.166 135 Y CA 1.628 59.743 58.100 0.026 0.000 1.181 135 Y CB -1.202 37.281 38.460 0.038 0.000 0.976 135 Y HN 0.273 nan 8.280 nan 0.000 0.520 136 G N -0.516 108.382 108.800 0.164 0.000 2.459 136 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 136 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 136 G C 1.851 176.793 174.900 0.071 0.000 1.183 136 G CA 1.593 46.758 45.100 0.107 0.000 0.776 136 G HN 0.283 nan 8.290 nan 0.000 0.552 137 V N 1.194 121.136 119.914 0.047 0.000 2.255 137 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 137 V C 2.962 179.037 176.094 -0.032 0.000 1.051 137 V CA 1.803 64.108 62.300 0.008 0.000 1.018 137 V CB -0.573 31.247 31.823 -0.005 0.000 0.641 137 V HN 0.361 nan 8.190 nan 0.000 0.445 138 L N -0.629 120.526 121.223 -0.114 0.000 2.046 138 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 138 L C 2.730 179.542 176.870 -0.096 0.000 1.077 138 L CA 1.377 56.056 54.840 -0.269 0.000 0.747 138 L CB -0.760 40.819 42.059 -0.801 0.000 0.896 138 L HN 0.307 nan 8.230 nan 0.000 0.432 139 E N -0.201 120.030 120.200 0.051 0.000 2.077 139 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 139 E C 2.408 179.075 176.600 0.112 0.000 0.989 139 E CA 1.564 58.057 56.400 0.156 0.000 0.800 139 E CB -0.146 29.649 29.700 0.159 0.000 0.746 139 E HN 0.312 nan 8.360 nan 0.000 0.452 140 S N -0.247 115.495 115.700 0.071 0.000 2.406 140 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 140 S C 1.633 176.260 174.600 0.046 0.000 1.020 140 S CA 1.120 59.353 58.200 0.054 0.000 0.965 140 S CB 0.180 63.404 63.200 0.041 0.000 0.798 140 S HN 0.206 nan 8.310 nan 0.000 0.488 141 Q N -1.565 118.259 119.800 0.040 0.000 2.245 141 Q HA 0.239 4.579 4.340 -0.000 0.000 0.250 141 Q C -0.609 175.403 176.000 0.020 0.000 0.830 141 Q CA -0.324 55.490 55.803 0.018 0.000 0.950 141 Q CB 0.559 29.296 28.738 -0.002 0.000 1.124 141 Q HN 0.621 nan 8.270 nan 0.000 0.502 142 Y N 1.553 121.806 120.300 -0.079 0.000 2.526 142 Y HA 0.201 4.751 4.550 -0.000 0.000 0.330 142 Y C -0.403 175.498 175.900 0.001 0.000 1.156 142 Y CA 0.284 58.337 58.100 -0.079 0.000 1.419 142 Y CB 0.925 39.282 38.460 -0.172 0.000 1.250 142 Y HN -0.197 nan 8.280 nan 0.000 0.540 143 S N 4.330 119.558 115.700 -0.787 0.000 2.538 143 S HA 0.252 4.722 4.470 -0.000 0.000 0.288 143 S C 0.463 174.504 174.600 -0.931 0.000 1.108 143 S CA -0.710 57.123 58.200 -0.612 0.000 0.971 143 S CB 1.407 64.438 63.200 -0.283 0.000 1.041 143 S HN 0.926 nan 8.310 nan 0.000 0.483 144 E N 2.360 122.274 120.200 -0.477 0.000 2.265 144 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 144 E C 1.131 177.644 176.600 -0.146 0.000 0.996 144 E CA 0.965 57.250 56.400 -0.191 0.000 0.832 144 E CB 0.120 29.849 29.700 0.049 0.000 0.756 144 E HN 0.574 nan 8.360 nan 0.000 0.491 145 K N -0.169 120.139 120.400 -0.152 0.000 2.432 145 K HA 0.045 4.365 4.320 -0.000 0.000 0.196 145 K C 0.578 177.112 176.600 -0.111 0.000 1.038 145 K CA 0.063 56.289 56.287 -0.101 0.000 0.986 145 K CB 0.076 32.529 32.500 -0.078 0.000 0.782 145 K HN 0.155 nan 8.250 nan 0.000 0.485 146 M N 1.966 121.465 119.600 -0.168 0.000 2.252 146 M HA -0.061 4.419 4.480 -0.000 0.000 0.329 146 M C 0.907 177.158 176.300 -0.082 0.000 1.101 146 M CA 0.472 55.691 55.300 -0.134 0.000 1.117 146 M CB 0.365 32.858 32.600 -0.177 0.000 1.563 146 M HN 0.142 nan 8.290 nan 0.000 0.445 147 T N -0.655 113.863 114.554 -0.060 0.000 2.788 147 T HA 0.251 4.600 4.350 -0.000 0.000 0.280 147 T C 1.135 175.815 174.700 -0.034 0.000 0.984 147 T CA -1.144 60.932 62.100 -0.040 0.000 0.972 147 T CB 0.818 69.666 68.868 -0.033 0.000 1.039 147 T HN 0.429 nan 8.240 nan 0.000 0.530 148 V N 1.316 121.216 119.914 -0.024 0.000 2.287 148 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 148 V C 2.616 178.696 176.094 -0.024 0.000 1.053 148 V CA 2.255 64.543 62.300 -0.020 0.000 1.027 148 V CB -0.830 30.983 31.823 -0.017 0.000 0.646 148 V HN 0.899 nan 8.190 nan 0.000 0.447 149 D N -0.209 120.177 120.400 -0.025 0.000 2.133 149 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 149 D C 2.150 178.433 176.300 -0.028 0.000 0.997 149 D CA 1.614 55.598 54.000 -0.025 0.000 0.840 149 D CB -0.146 40.640 40.800 -0.023 0.000 0.947 149 D HN 0.609 nan 8.370 nan 0.000 0.452 150 E N 0.210 120.390 120.200 -0.033 0.000 2.150 150 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 150 E C 2.219 178.796 176.600 -0.038 0.000 0.985 150 E CA 0.807 57.183 56.400 -0.040 0.000 0.814 150 E CB -0.136 29.532 29.700 -0.053 0.000 0.752 150 E HN 0.259 nan 8.360 nan 0.000 0.466 151 G N 0.900 109.681 108.800 -0.032 0.000 2.394 151 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 151 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 151 G C 1.748 176.640 174.900 -0.014 0.000 1.165 151 G CA 0.434 45.526 45.100 -0.013 0.000 0.784 151 G HN 0.098 nan 8.290 nan 0.000 0.535 152 V N 1.441 121.342 119.914 -0.022 0.000 2.332 152 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 152 V C 2.594 178.672 176.094 -0.027 0.000 1.055 152 V CA 2.270 64.554 62.300 -0.027 0.000 1.038 152 V CB -0.387 31.417 31.823 -0.031 0.000 0.651 152 V HN 0.261 nan 8.190 nan 0.000 0.450 153 D N -0.350 120.034 120.400 -0.027 0.000 2.097 153 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 153 D C 1.976 178.260 176.300 -0.027 0.000 0.989 153 D CA 1.177 55.161 54.000 -0.026 0.000 0.827 153 D CB -0.374 40.411 40.800 -0.026 0.000 0.966 153 D HN 0.337 nan 8.370 nan 0.000 0.456 154 L N 1.109 122.316 121.223 -0.027 0.000 1.990 154 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 154 L C 2.422 179.271 176.870 -0.035 0.000 1.072 154 L CA 1.728 56.551 54.840 -0.028 0.000 0.755 154 L CB -0.834 41.214 42.059 -0.019 0.000 0.889 154 L HN 0.090 nan 8.230 nan 0.000 0.432 155 V N -2.560 117.333 119.914 -0.034 0.000 2.515 155 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 155 V C 2.403 178.475 176.094 -0.037 0.000 1.058 155 V CA 1.825 64.100 62.300 -0.043 0.000 1.064 155 V CB -0.884 30.916 31.823 -0.038 0.000 0.675 155 V HN 0.463 nan 8.190 nan 0.000 0.461 156 I N -0.176 120.375 120.570 -0.031 0.000 2.202 156 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 156 I C 3.104 179.206 176.117 -0.026 0.000 1.091 156 I CA 1.616 62.899 61.300 -0.028 0.000 1.368 156 I CB -0.438 37.546 38.000 -0.026 0.000 1.058 156 I HN 0.188 nan 8.210 nan 0.000 0.410 157 R N 0.726 121.210 120.500 -0.026 0.000 2.083 157 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 157 R C 2.392 178.680 176.300 -0.020 0.000 1.137 157 R CA 1.774 57.861 56.100 -0.022 0.000 0.951 157 R CB -0.651 29.637 30.300 -0.021 0.000 0.851 157 R HN 0.396 nan 8.270 nan 0.000 0.434 158 A N 1.393 124.197 122.820 -0.027 0.000 1.877 158 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 158 A C 2.154 179.732 177.584 -0.011 0.000 1.186 158 A CA 1.178 53.199 52.037 -0.026 0.000 0.620 158 A CB -0.386 18.576 19.000 -0.063 0.000 0.822 158 A HN 0.131 nan 8.150 nan 0.000 0.443 159 I N -0.114 120.444 120.570 -0.020 0.000 2.394 159 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 159 I C 2.449 178.555 176.117 -0.018 0.000 1.136 159 I CA 1.414 62.707 61.300 -0.012 0.000 1.425 159 I CB -1.236 36.754 38.000 -0.017 0.000 1.079 159 I HN 0.218 nan 8.210 nan 0.000 0.425 160 S N 1.142 116.828 115.700 -0.024 0.000 2.368 160 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 160 S C 2.289 176.862 174.600 -0.046 0.000 1.029 160 S CA 1.297 59.478 58.200 -0.032 0.000 0.988 160 S CB -0.175 63.008 63.200 -0.028 0.000 0.838 160 S HN 0.535 nan 8.310 nan 0.000 0.462 161 A N 1.626 124.425 122.820 -0.035 0.000 1.902 161 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 161 A C 2.349 179.865 177.584 -0.114 0.000 1.181 161 A CA 1.733 53.741 52.037 -0.047 0.000 0.623 161 A CB -1.109 17.893 19.000 0.004 0.000 0.818 161 A HN 0.508 nan 8.150 nan 0.000 0.443 162 A N -0.069 122.719 122.820 -0.053 0.000 1.883 162 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 162 A C 2.080 179.548 177.584 -0.194 0.000 1.186 162 A CA 1.937 53.922 52.037 -0.087 0.000 0.624 162 A CB -0.516 18.545 19.000 0.101 0.000 0.822 162 A HN 0.537 nan 8.150 nan 0.000 0.444 163 K N -0.715 119.622 120.400 -0.105 0.000 2.160 163 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 163 K C 2.142 178.661 176.600 -0.135 0.000 1.047 163 K CA 1.423 57.653 56.287 -0.094 0.000 0.930 163 K CB -0.078 32.389 32.500 -0.054 0.000 0.720 163 K HN 0.408 nan 8.250 nan 0.000 0.450 164 Q N -0.192 119.506 119.800 -0.171 0.000 2.311 164 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 164 Q C 1.432 177.287 176.000 -0.241 0.000 0.954 164 Q CA 1.016 56.719 55.803 -0.166 0.000 0.885 164 Q CB 0.466 29.123 28.738 -0.135 0.000 0.963 164 Q HN 0.169 nan 8.270 nan 0.000 0.471 165 R N -0.231 119.999 120.500 -0.450 0.000 2.487 165 R HA 0.145 4.485 4.340 -0.000 0.000 0.272 165 R C -0.396 175.563 176.300 -0.569 0.000 0.928 165 R CA 0.054 55.780 56.100 -0.624 0.000 1.077 165 R CB 0.715 30.328 30.300 -1.145 0.000 1.265 165 R HN 0.045 nan 8.270 nan 0.000 0.537 166 D N 0.386 120.540 120.400 -0.410 0.000 2.462 166 D HA 0.068 4.708 4.640 -0.000 0.000 0.245 166 D C 0.804 177.079 176.300 -0.041 0.000 1.122 166 D CA -0.190 53.746 54.000 -0.107 0.000 0.864 166 D CB 1.375 42.205 40.800 0.050 0.000 1.098 166 D HN -0.051 nan 8.370 nan 0.000 0.541 167 S N 2.285 117.981 115.700 -0.006 0.000 2.515 167 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 167 S C 1.657 176.273 174.600 0.027 0.000 0.987 167 S CA 0.496 58.698 58.200 0.003 0.000 0.936 167 S CB 0.042 63.248 63.200 0.010 0.000 0.766 167 S HN 0.408 nan 8.310 nan 0.000 0.528 168 A N 0.563 123.410 122.820 0.046 0.000 2.275 168 A HA 0.507 4.827 4.320 -0.000 0.000 0.212 168 A C 0.881 178.496 177.584 0.052 0.000 1.201 168 A CA -0.250 51.821 52.037 0.056 0.000 0.843 168 A CB -0.023 19.019 19.000 0.069 0.000 0.873 168 A HN 0.405 nan 8.150 nan 0.000 0.492 169 S N -0.758 114.965 115.700 0.038 0.000 2.501 169 S HA 0.737 5.207 4.470 -0.000 0.000 0.301 169 S C 0.144 174.750 174.600 0.010 0.000 1.096 169 S CA 0.066 58.283 58.200 0.028 0.000 1.063 169 S CB 1.685 64.901 63.200 0.026 0.000 1.042 169 S HN 0.976 nan 8.310 nan 0.000 0.494 170 G N 0.226 109.033 108.800 0.012 0.000 2.349 170 G HA2 0.625 4.585 3.960 -0.000 0.000 0.294 170 G HA3 0.625 4.585 3.960 -0.000 0.000 0.294 170 G C -0.314 174.591 174.900 0.009 0.000 1.380 170 G CA 0.310 45.413 45.100 0.005 0.000 0.811 170 G HN 1.386 nan 8.290 nan 0.000 0.519 171 G N -1.204 107.599 108.800 0.005 0.000 2.760 171 G HA2 0.299 4.259 3.960 -0.000 0.000 0.246 171 G HA3 0.299 4.259 3.960 -0.000 0.000 0.246 171 G C 0.182 175.080 174.900 -0.003 0.000 1.359 171 G CA 0.516 45.620 45.100 0.006 0.000 0.861 171 G HN 2.115 nan 8.290 nan 0.000 0.541 172 M N 0.018 119.616 119.600 -0.005 0.000 2.249 172 M HA 0.534 5.014 4.480 -0.000 0.000 0.340 172 M C 0.603 176.893 176.300 -0.017 0.000 1.166 172 M CA 0.082 55.375 55.300 -0.012 0.000 1.115 172 M CB 0.061 32.654 32.600 -0.013 0.000 1.606 172 M HN 0.436 nan 8.290 nan 0.000 0.448 173 I N 4.718 125.277 120.570 -0.020 0.000 2.352 173 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 173 I C -0.391 175.707 176.117 -0.031 0.000 1.036 173 I CA -0.346 60.940 61.300 -0.024 0.000 1.336 173 I CB 0.443 38.428 38.000 -0.024 0.000 1.407 173 I HN 0.563 nan 8.210 nan 0.000 0.497 174 D N 6.418 126.796 120.400 -0.038 0.000 2.177 174 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 174 D C -0.529 175.742 176.300 -0.049 0.000 1.063 174 D CA -0.082 53.889 54.000 -0.048 0.000 0.867 174 D CB 2.299 43.061 40.800 -0.064 0.000 1.168 174 D HN 0.053 nan 8.370 nan 0.000 0.445 175 V N 0.790 120.669 119.914 -0.059 0.000 2.760 175 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 175 V C -0.366 175.656 176.094 -0.119 0.000 1.077 175 V CA -0.861 61.395 62.300 -0.073 0.000 0.910 175 V CB 1.862 33.648 31.823 -0.062 0.000 1.008 175 V HN 0.703 nan 8.190 nan 0.000 0.424 176 A N 3.563 126.278 122.820 -0.176 0.000 2.435 176 A HA 0.953 5.273 4.320 -0.000 0.000 0.304 176 A C -1.235 176.177 177.584 -0.288 0.000 1.064 176 A CA -0.632 51.193 52.037 -0.354 0.000 0.727 176 A CB 2.084 20.651 19.000 -0.722 0.000 1.284 176 A HN 0.725 nan 8.150 nan 0.000 0.415 177 V N 2.539 122.282 119.914 -0.284 0.000 2.495 177 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 177 V C -0.529 175.474 176.094 -0.152 0.000 1.031 177 V CA -0.252 61.953 62.300 -0.158 0.000 0.871 177 V CB 1.492 33.261 31.823 -0.090 0.000 0.988 177 V HN 0.713 nan 8.190 nan 0.000 0.432 178 I N 4.403 124.942 120.570 -0.052 0.000 2.389 178 I HA 0.662 4.832 4.170 -0.000 0.000 0.288 178 I C 0.025 176.196 176.117 0.091 0.000 0.999 178 I CA -0.233 61.098 61.300 0.051 0.000 1.129 178 I CB 2.122 40.204 38.000 0.137 0.000 1.288 178 I HN 0.772 nan 8.210 nan 0.000 0.444 179 T N 1.070 115.707 114.554 0.138 0.000 2.896 179 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 179 T C 0.487 175.300 174.700 0.189 0.000 1.108 179 T CA -0.864 61.304 62.100 0.114 0.000 1.004 179 T CB 2.610 71.517 68.868 0.065 0.000 1.159 179 T HN 0.510 nan 8.240 nan 0.000 0.499 180 R N 0.932 121.464 120.500 0.053 0.000 2.073 180 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 180 R C 2.306 178.685 176.300 0.130 0.000 1.134 180 R CA 1.899 57.974 56.100 -0.041 0.000 0.952 180 R CB -0.479 29.746 30.300 -0.126 0.000 0.850 180 R HN 0.775 nan 8.270 nan 0.000 0.433 181 K N -0.412 120.042 120.400 0.091 0.000 2.026 181 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 181 K C 0.651 177.323 176.600 0.119 0.000 1.048 181 K CA 1.959 58.300 56.287 0.090 0.000 0.929 181 K CB 0.056 32.587 32.500 0.050 0.000 0.713 181 K HN 0.215 nan 8.250 nan 0.000 0.439 182 D N -0.678 119.794 120.400 0.120 0.000 2.379 182 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 182 D C 0.882 177.248 176.300 0.109 0.000 1.065 182 D CA 0.812 54.869 54.000 0.094 0.000 0.848 182 D CB 0.881 41.715 40.800 0.055 0.000 0.949 182 D HN 0.460 nan 8.370 nan 0.000 0.509 183 G N 1.264 110.184 108.800 0.200 0.000 2.642 183 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.231 183 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.231 183 G C -0.584 174.404 174.900 0.148 0.000 1.338 183 G CA -0.439 44.734 45.100 0.121 0.000 0.883 183 G HN 0.263 nan 8.290 nan 0.000 0.570 184 Y N 0.330 120.611 120.300 -0.032 0.000 2.436 184 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 184 Y C 0.366 176.263 175.900 -0.006 0.000 1.049 184 Y CA -0.203 57.899 58.100 0.002 0.000 1.294 184 Y CB 0.787 39.238 38.460 -0.016 0.000 1.179 184 Y HN 0.536 nan 8.280 nan 0.000 0.520 185 V N 7.575 127.371 119.914 -0.197 0.000 2.376 185 V HA 0.171 4.291 4.120 -0.000 0.000 0.287 185 V C -0.596 175.346 176.094 -0.253 0.000 1.015 185 V CA -0.932 61.300 62.300 -0.112 0.000 0.834 185 V CB 1.377 33.168 31.823 -0.054 0.000 1.001 185 V HN 0.725 nan 8.190 nan 0.000 0.428 186 Q N 5.347 125.082 119.800 -0.108 0.000 2.307 186 Q HA 0.396 4.736 4.340 -0.000 0.000 0.261 186 Q C -0.684 175.283 176.000 -0.056 0.000 1.051 186 Q CA -0.030 55.724 55.803 -0.083 0.000 0.911 186 Q CB 0.713 29.491 28.738 0.067 0.000 1.227 186 Q HN 0.702 nan 8.270 nan 0.000 0.418 187 L N 6.701 127.879 121.223 -0.076 0.000 2.453 187 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 187 L C -1.813 175.037 176.870 -0.034 0.000 1.182 187 L CA -1.902 52.907 54.840 -0.051 0.000 0.858 187 L CB 0.083 42.109 42.059 -0.056 0.000 1.120 187 L HN 0.631 nan 8.230 nan 0.000 0.474 188 P HA 0.033 nan 4.420 nan 0.000 0.268 188 P C 0.755 178.043 177.300 -0.020 0.000 1.204 188 P CA -0.045 63.045 63.100 -0.017 0.000 0.768 188 P CB 0.625 32.317 31.700 -0.013 0.000 0.842 189 T N 1.579 116.122 114.554 -0.018 0.000 2.685 189 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 189 T C 1.321 176.011 174.700 -0.016 0.000 1.034 189 T CA 2.290 64.379 62.100 -0.018 0.000 1.149 189 T CB -0.889 67.970 68.868 -0.015 0.000 0.860 189 T HN 0.717 nan 8.240 nan 0.000 0.449 190 D N 0.585 120.977 120.400 -0.013 0.000 2.117 190 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 190 D C 2.099 178.391 176.300 -0.014 0.000 0.987 190 D CA 1.343 55.336 54.000 -0.012 0.000 0.829 190 D CB -0.482 40.312 40.800 -0.009 0.000 0.961 190 D HN 0.463 nan 8.370 nan 0.000 0.460 191 Q N -0.134 119.657 119.800 -0.015 0.000 2.084 191 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 191 Q C 2.252 178.240 176.000 -0.020 0.000 0.978 191 Q CA 1.416 57.208 55.803 -0.017 0.000 0.844 191 Q CB -0.110 28.616 28.738 -0.019 0.000 0.898 191 Q HN 0.489 nan 8.270 nan 0.000 0.426 192 I N 0.439 120.996 120.570 -0.022 0.000 2.252 192 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 192 I C 2.163 178.268 176.117 -0.020 0.000 1.102 192 I CA 1.227 62.513 61.300 -0.023 0.000 1.385 192 I CB -0.206 37.779 38.000 -0.026 0.000 1.064 192 I HN 0.251 nan 8.210 nan 0.000 0.414 193 E N 0.212 120.402 120.200 -0.017 0.000 2.118 193 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 193 E C 2.287 178.878 176.600 -0.014 0.000 0.992 193 E CA 1.650 58.041 56.400 -0.015 0.000 0.804 193 E CB -0.080 29.613 29.700 -0.013 0.000 0.741 193 E HN 0.351 nan 8.360 nan 0.000 0.458 194 S N 0.215 115.907 115.700 -0.014 0.000 2.383 194 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 194 S C 1.844 176.435 174.600 -0.015 0.000 1.026 194 S CA 0.854 59.046 58.200 -0.013 0.000 0.981 194 S CB -0.025 63.167 63.200 -0.013 0.000 0.818 194 S HN 0.165 nan 8.310 nan 0.000 0.472 195 R N 0.113 120.603 120.500 -0.017 0.000 2.115 195 R HA 0.116 4.456 4.340 -0.000 0.000 0.226 195 R C 2.223 178.513 176.300 -0.018 0.000 1.100 195 R CA 1.330 57.419 56.100 -0.018 0.000 0.980 195 R CB -0.480 29.808 30.300 -0.020 0.000 0.875 195 R HN 0.486 nan 8.270 nan 0.000 0.445 196 I N 0.255 120.815 120.570 -0.017 0.000 2.252 196 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 196 I C 2.744 178.852 176.117 -0.015 0.000 1.102 196 I CA 1.083 62.373 61.300 -0.017 0.000 1.385 196 I CB -0.164 37.825 38.000 -0.017 0.000 1.064 196 I HN 0.075 nan 8.210 nan 0.000 0.414 197 R N 1.289 121.780 120.500 -0.014 0.000 2.070 197 R HA -0.220 4.120 4.340 -0.000 0.000 0.232 197 R C 2.398 178.690 176.300 -0.012 0.000 1.138 197 R CA 1.851 57.943 56.100 -0.012 0.000 0.936 197 R CB -0.197 30.096 30.300 -0.011 0.000 0.839 197 R HN 0.168 nan 8.270 nan 0.000 0.429 198 K N 0.560 120.952 120.400 -0.013 0.000 2.001 198 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 198 K C 1.890 178.483 176.600 -0.013 0.000 1.050 198 K CA 1.910 58.190 56.287 -0.013 0.000 0.934 198 K CB -0.307 32.185 32.500 -0.013 0.000 0.718 198 K HN 0.227 nan 8.250 nan 0.000 0.443 199 L N -0.008 121.206 121.223 -0.015 0.000 2.549 199 L HA -0.002 4.338 4.340 -0.000 0.000 0.229 199 L C 1.070 177.931 176.870 -0.014 0.000 1.158 199 L CA 0.789 55.620 54.840 -0.015 0.000 0.842 199 L CB -0.217 41.832 42.059 -0.017 0.000 0.952 199 L HN 0.749 nan 8.230 nan 0.000 0.452 200 G N -0.262 108.530 108.800 -0.013 0.000 2.165 200 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 200 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 200 G C -0.042 174.850 174.900 -0.014 0.000 1.035 200 G CA -0.087 45.006 45.100 -0.013 0.000 0.744 200 G HN 0.207 nan 8.290 nan 0.000 0.501 201 L N -0.257 120.957 121.223 -0.015 0.000 2.585 201 L HA 0.851 5.191 4.340 -0.000 0.000 0.260 201 L C 0.683 177.543 176.870 -0.017 0.000 1.085 201 L CA -1.636 53.194 54.840 -0.017 0.000 0.913 201 L CB 0.853 42.900 42.059 -0.019 0.000 1.638 201 L HN 0.232 nan 8.230 nan 0.000 0.531 202 I N 0.343 120.901 120.570 -0.020 0.000 2.533 202 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 202 I C -0.457 175.647 176.117 -0.020 0.000 1.056 202 I CA -1.055 60.233 61.300 -0.020 0.000 1.057 202 I CB 1.185 39.172 38.000 -0.022 0.000 1.240 202 I HN 0.734 nan 8.210 nan 0.000 0.423 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 203 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502