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 3jrm_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 0.000 174.745 174.700 0.076 0.000 1.109 1 T CA 0.000 62.139 62.100 0.065 0.000 1.349 1 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2 T N 2.482 117.075 114.554 0.064 0.000 2.881 2 T HA 0.737 5.087 4.350 -0.000 0.000 0.291 2 T C -0.208 174.518 174.700 0.044 0.000 0.990 2 T CA -0.793 61.346 62.100 0.065 0.000 0.976 2 T CB 1.524 70.433 68.868 0.068 0.000 0.970 2 T HN 0.862 nan 8.240 nan 0.000 0.438 3 T N -0.208 114.372 114.554 0.044 0.000 2.907 3 T HA 0.859 5.209 4.350 -0.000 0.000 0.292 3 T C -0.903 173.803 174.700 0.010 0.000 1.043 3 T CA -0.870 61.248 62.100 0.031 0.000 1.003 3 T CB 1.962 70.860 68.868 0.049 0.000 1.084 3 T HN 0.528 nan 8.240 nan 0.000 0.483 4 V N 0.567 120.478 119.914 -0.005 0.000 2.971 4 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 4 V C -0.500 175.588 176.094 -0.010 0.000 1.130 4 V CA -0.024 62.254 62.300 -0.037 0.000 0.964 4 V CB 1.971 33.746 31.823 -0.080 0.000 1.029 4 V HN 1.508 nan 8.190 nan 0.000 0.427 5 G N 5.746 114.543 108.800 -0.004 0.000 2.707 5 G HA2 0.702 4.662 3.960 -0.000 0.000 0.299 5 G HA3 0.702 4.662 3.960 -0.000 0.000 0.299 5 G C -1.217 173.700 174.900 0.028 0.000 1.442 5 G CA -0.375 44.740 45.100 0.025 0.000 1.009 5 G HN 1.347 nan 8.290 nan 0.000 0.515 6 I N -0.144 120.451 120.570 0.041 0.000 2.892 6 I HA 0.923 5.093 4.170 -0.000 0.000 0.306 6 I C -0.145 176.032 176.117 0.101 0.000 1.078 6 I CA -0.985 60.364 61.300 0.081 0.000 1.032 6 I CB 2.832 40.903 38.000 0.118 0.000 1.229 6 I HN 0.477 nan 8.210 nan 0.000 0.435 7 T N 2.788 117.425 114.554 0.138 0.000 2.856 7 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 7 T C -0.490 174.313 174.700 0.171 0.000 1.008 7 T CA -0.651 61.514 62.100 0.109 0.000 0.997 7 T CB 1.752 70.648 68.868 0.047 0.000 0.992 7 T HN 0.662 nan 8.240 nan 0.000 0.454 8 L N 1.126 122.401 121.223 0.086 0.000 2.171 8 L HA 0.562 4.901 4.340 -0.000 0.000 0.253 8 L C 1.753 178.631 176.870 0.013 0.000 1.054 8 L CA -1.388 53.482 54.840 0.051 0.000 0.927 8 L CB 1.143 43.213 42.059 0.018 0.000 1.513 8 L HN 0.623 nan 8.230 nan 0.000 0.471 9 K N 0.007 120.403 120.400 -0.007 0.000 2.032 9 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 9 K C -0.116 176.468 176.600 -0.026 0.000 1.048 9 K CA 1.488 57.764 56.287 -0.017 0.000 0.927 9 K CB 0.075 32.562 32.500 -0.020 0.000 0.712 9 K HN 0.475 nan 8.250 nan 0.000 0.441 10 D N -1.088 119.300 120.400 -0.021 0.000 2.740 10 D HA 0.262 4.902 4.640 -0.000 0.000 0.301 10 D C -0.992 175.300 176.300 -0.013 0.000 1.408 10 D CA 0.088 54.073 54.000 -0.024 0.000 0.808 10 D CB 1.224 42.011 40.800 -0.021 0.000 1.128 10 D HN 0.118 nan 8.370 nan 0.000 0.465 11 A N -0.180 122.636 122.820 -0.006 0.000 2.606 11 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 11 A C -1.301 176.294 177.584 0.019 0.000 1.082 11 A CA -0.557 51.485 52.037 0.008 0.000 0.685 11 A CB 1.856 20.858 19.000 0.004 0.000 1.284 11 A HN -0.071 nan 8.150 nan 0.000 0.408 12 V N 1.248 121.178 119.914 0.028 0.000 2.638 12 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 12 V C -0.917 175.186 176.094 0.016 0.000 1.052 12 V CA -0.163 62.160 62.300 0.039 0.000 0.885 12 V CB 1.545 33.409 31.823 0.067 0.000 0.999 12 V HN 0.701 nan 8.190 nan 0.000 0.424 13 I N 5.306 125.887 120.570 0.017 0.000 2.433 13 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 13 I C -0.238 175.878 176.117 -0.002 0.000 1.001 13 I CA -0.202 61.091 61.300 -0.011 0.000 1.119 13 I CB 1.774 39.770 38.000 -0.008 0.000 1.289 13 I HN 0.422 nan 8.210 nan 0.000 0.438 14 M N 5.384 124.971 119.600 -0.022 0.000 2.395 14 M HA 0.829 5.309 4.480 -0.000 0.000 0.307 14 M C -0.864 175.425 176.300 -0.018 0.000 1.091 14 M CA -0.552 54.749 55.300 0.002 0.000 0.919 14 M CB 2.478 35.103 32.600 0.042 0.000 1.662 14 M HN 0.675 nan 8.290 nan 0.000 0.440 15 A N 1.366 124.180 122.820 -0.009 0.000 2.572 15 A HA 0.965 5.284 4.320 -0.000 0.000 0.295 15 A C -0.677 176.902 177.584 -0.008 0.000 1.072 15 A CA -0.571 51.455 52.037 -0.018 0.000 0.691 15 A CB 1.949 20.932 19.000 -0.028 0.000 1.291 15 A HN 0.833 nan 8.150 nan 0.000 0.404 16 T N -1.441 113.105 114.554 -0.013 0.000 2.812 16 T HA 0.776 5.126 4.350 -0.000 0.000 0.294 16 T C -0.471 174.223 174.700 -0.011 0.000 1.159 16 T CA -0.267 61.830 62.100 -0.005 0.000 1.008 16 T CB 1.554 70.418 68.868 -0.006 0.000 1.289 16 T HN 1.029 nan 8.240 nan 0.000 0.514 17 E N 0.314 120.513 120.200 -0.001 0.000 2.469 17 E HA 0.645 4.995 4.350 -0.000 0.000 0.246 17 E C 0.204 176.803 176.600 -0.003 0.000 0.969 17 E CA -1.097 55.301 56.400 -0.003 0.000 0.881 17 E CB 0.815 30.517 29.700 0.004 0.000 1.320 17 E HN 0.560 nan 8.360 nan 0.000 0.421 18 R N -0.611 119.890 120.500 0.001 0.000 2.572 18 R HA 0.257 4.597 4.340 -0.000 0.000 0.370 18 R C -0.062 176.251 176.300 0.023 0.000 1.005 18 R CA -0.355 55.746 56.100 0.002 0.000 1.146 18 R CB 0.570 30.865 30.300 -0.008 0.000 1.390 18 R HN 0.414 nan 8.270 nan 0.000 0.553 19 R N 1.399 121.917 120.500 0.029 0.000 2.390 19 R HA 0.289 4.629 4.340 -0.000 0.000 0.291 19 R C -0.787 175.543 176.300 0.051 0.000 1.070 19 R CA -0.052 56.073 56.100 0.041 0.000 1.014 19 R CB 0.962 31.283 30.300 0.036 0.000 1.007 19 R HN -0.205 nan 8.270 nan 0.000 0.466 20 V N 4.237 124.191 119.914 0.067 0.000 2.407 20 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 20 V C -0.302 175.812 176.094 0.032 0.000 1.018 20 V CA -0.744 61.599 62.300 0.071 0.000 0.842 20 V CB 1.640 33.542 31.823 0.131 0.000 0.996 20 V HN 1.007 nan 8.190 nan 0.000 0.426 21 T N 2.123 116.689 114.554 0.020 0.000 2.885 21 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 21 T C -0.383 174.308 174.700 -0.015 0.000 1.019 21 T CA -0.664 61.435 62.100 -0.001 0.000 1.010 21 T CB 2.079 70.971 68.868 0.040 0.000 1.022 21 T HN 0.555 nan 8.240 nan 0.000 0.466 22 M N 2.932 122.502 119.600 -0.049 0.000 2.131 22 M HA 0.354 4.834 4.480 -0.000 0.000 0.345 22 M C -0.140 176.201 176.300 0.068 0.000 1.060 22 M CA 0.175 55.468 55.300 -0.013 0.000 1.011 22 M CB -0.469 32.086 32.600 -0.076 0.000 1.328 22 M HN 1.111 nan 8.290 nan 0.000 0.396 23 E N 2.234 122.473 120.200 0.064 0.000 2.973 23 E HA -0.346 4.004 4.350 -0.000 0.000 0.318 23 E C 0.247 176.902 176.600 0.092 0.000 1.406 23 E CA 2.550 58.996 56.400 0.077 0.000 1.522 23 E CB -0.670 29.082 29.700 0.087 0.000 1.856 23 E HN 0.987 nan 8.360 nan 0.000 0.541 24 N N 0.134 118.898 118.700 0.106 0.000 2.467 24 N HA 0.008 4.747 4.740 -0.000 0.000 0.184 24 N C 0.329 175.939 175.510 0.167 0.000 1.106 24 N CA 0.331 53.442 53.050 0.102 0.000 0.892 24 N CB 0.068 38.594 38.487 0.065 0.000 0.969 24 N HN 0.127 nan 8.380 nan 0.000 0.454 25 F N 2.540 122.488 119.950 -0.003 0.000 2.404 25 F HA 0.378 4.905 4.527 -0.000 0.000 0.359 25 F C -0.234 175.552 175.800 -0.022 0.000 1.134 25 F CA -2.392 55.599 58.000 -0.015 0.000 1.160 25 F CB -0.094 38.895 39.000 -0.018 0.000 1.186 25 F HN -0.065 nan 8.300 nan 0.000 0.526 26 I N 8.491 129.279 120.570 0.362 0.000 2.372 26 I HA -0.044 4.126 4.170 -0.000 0.000 0.298 26 I C 1.473 177.568 176.117 -0.037 0.000 1.137 26 I CA 0.247 61.616 61.300 0.116 0.000 1.314 26 I CB 0.371 38.433 38.000 0.104 0.000 1.444 26 I HN 0.669 nan 8.210 nan 0.000 0.541 27 M N 4.310 123.700 119.600 -0.350 0.000 2.287 27 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 27 M C 0.202 176.056 176.300 -0.744 0.000 1.079 27 M CA 1.147 56.031 55.300 -0.694 0.000 1.146 27 M CB 0.154 32.228 32.600 -0.875 0.000 1.374 27 M HN 0.517 nan 8.290 nan 0.000 0.435 28 H N -0.194 118.831 119.070 -0.076 0.000 2.782 28 H HA 0.268 4.824 4.556 -0.000 0.000 0.347 28 H C -0.274 175.046 175.328 -0.014 0.000 1.038 28 H CA -0.344 55.682 56.048 -0.036 0.000 1.255 28 H CB 1.249 30.988 29.762 -0.039 0.000 1.623 28 H HN 0.052 nan 8.280 nan 0.000 0.525 29 K N 0.967 121.427 120.400 0.101 0.000 2.379 29 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 29 K C 0.084 176.714 176.600 0.050 0.000 1.031 29 K CA 0.354 56.677 56.287 0.061 0.000 1.037 29 K CB 0.612 33.137 32.500 0.041 0.000 0.824 29 K HN 0.298 nan 8.250 nan 0.000 0.516 30 N N 1.297 120.031 118.700 0.057 0.000 2.703 30 N HA 0.116 4.856 4.740 -0.000 0.000 0.283 30 N C -0.512 174.998 175.510 -0.000 0.000 1.851 30 N CA -0.109 52.952 53.050 0.019 0.000 0.826 30 N CB 1.520 40.013 38.487 0.010 0.000 1.239 30 N HN 0.101 nan 8.380 nan 0.000 0.495 31 G N 0.221 109.022 108.800 0.003 0.000 2.580 31 G HA2 0.269 4.229 3.960 -0.000 0.000 0.278 31 G HA3 0.269 4.229 3.960 -0.000 0.000 0.278 31 G C -0.235 174.641 174.900 -0.041 0.000 1.212 31 G CA -0.250 44.836 45.100 -0.024 0.000 0.939 31 G HN 0.121 nan 8.290 nan 0.000 0.513 32 K N -0.228 120.143 120.400 -0.050 0.000 2.244 32 K HA 0.369 4.689 4.320 -0.000 0.000 0.260 32 K C 0.040 176.549 176.600 -0.153 0.000 0.951 32 K CA -0.581 55.602 56.287 -0.174 0.000 0.826 32 K CB 1.104 33.437 32.500 -0.279 0.000 1.108 32 K HN 0.446 nan 8.250 nan 0.000 0.433 33 K N 2.868 123.144 120.400 -0.207 0.000 2.438 33 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 33 K C -0.469 176.096 176.600 -0.059 0.000 1.081 33 K CA -0.302 55.975 56.287 -0.017 0.000 1.053 33 K CB 0.625 33.144 32.500 0.031 0.000 0.908 33 K HN 0.254 nan 8.250 nan 0.000 0.556 34 L N 0.857 121.858 121.223 -0.371 0.000 2.356 34 L HA 0.543 4.883 4.340 -0.000 0.000 0.277 34 L C -1.633 174.975 176.870 -0.437 0.000 0.996 34 L CA -0.517 54.214 54.840 -0.183 0.000 0.822 34 L CB 0.843 42.858 42.059 -0.073 0.000 1.256 34 L HN -0.125 nan 8.230 nan 0.000 0.413 35 F N 2.544 122.533 119.950 0.066 0.000 2.578 35 F HA 0.462 4.989 4.527 -0.000 0.000 0.311 35 F C -0.126 175.590 175.800 -0.140 0.000 1.094 35 F CA -0.568 57.420 58.000 -0.021 0.000 0.923 35 F CB 1.941 40.912 39.000 -0.049 0.000 1.230 35 F HN 0.463 nan 8.300 nan 0.000 0.450 36 Q N 3.549 123.195 119.800 -0.257 0.000 2.286 36 Q HA 0.426 4.766 4.340 -0.000 0.000 0.257 36 Q C 0.275 176.129 176.000 -0.243 0.000 0.941 36 Q CA -0.077 55.311 55.803 -0.692 0.000 0.912 36 Q CB 0.933 28.987 28.738 -1.140 0.000 1.192 36 Q HN 0.865 nan 8.270 nan 0.000 0.410 37 I N -0.712 119.756 120.570 -0.170 0.000 4.240 37 I HA 0.548 4.718 4.170 -0.000 0.000 0.331 37 I C -0.404 175.666 176.117 -0.078 0.000 1.381 37 I CA -0.347 60.899 61.300 -0.091 0.000 1.136 37 I CB 0.820 38.789 38.000 -0.052 0.000 1.137 37 I HN 0.385 nan 8.210 nan 0.000 0.411 38 D N -0.173 120.170 120.400 -0.095 0.000 2.792 38 D HA 0.230 4.870 4.640 -0.000 0.000 0.335 38 D C 0.661 176.898 176.300 -0.105 0.000 1.353 38 D CA 0.067 54.031 54.000 -0.060 0.000 0.839 38 D CB 1.645 42.445 40.800 0.000 0.000 1.396 38 D HN -0.119 nan 8.370 nan 0.000 0.479 39 T N -0.250 114.226 114.554 -0.130 0.000 2.684 39 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 39 T C 0.875 175.279 174.700 -0.493 0.000 1.036 39 T CA 1.563 63.440 62.100 -0.372 0.000 1.148 39 T CB -0.299 68.254 68.868 -0.524 0.000 0.863 39 T HN 0.382 nan 8.240 nan 0.000 0.436 40 Y N 1.362 121.716 120.300 0.090 0.000 2.736 40 Y HA 0.428 4.977 4.550 -0.000 0.000 0.293 40 Y C 0.148 176.134 175.900 0.143 0.000 1.062 40 Y CA -0.753 57.423 58.100 0.127 0.000 1.247 40 Y CB 0.081 38.601 38.460 0.101 0.000 1.200 40 Y HN -0.009 nan 8.280 nan 0.000 0.552 41 T N -0.144 114.534 114.554 0.207 0.000 2.921 41 T HA 0.715 5.065 4.350 -0.000 0.000 0.297 41 T C 0.144 174.936 174.700 0.154 0.000 1.013 41 T CA -0.844 61.363 62.100 0.178 0.000 0.990 41 T CB 1.888 70.817 68.868 0.102 0.000 1.023 41 T HN 0.390 nan 8.240 nan 0.000 0.447 42 G N 1.500 110.443 108.800 0.238 0.000 2.533 42 G HA2 0.761 4.721 3.960 -0.000 0.000 0.304 42 G HA3 0.761 4.721 3.960 -0.000 0.000 0.304 42 G C -1.464 173.551 174.900 0.192 0.000 1.263 42 G CA -0.752 44.510 45.100 0.269 0.000 0.964 42 G HN 0.700 nan 8.290 nan 0.000 0.479 43 M N 1.558 121.273 119.600 0.193 0.000 2.386 43 M HA 0.505 4.985 4.480 -0.000 0.000 0.293 43 M C -0.300 176.128 176.300 0.212 0.000 1.120 43 M CA -0.643 54.754 55.300 0.162 0.000 0.909 43 M CB 2.417 35.075 32.600 0.098 0.000 1.661 43 M HN 0.710 nan 8.290 nan 0.000 0.452 44 T N 2.783 117.434 114.554 0.161 0.000 2.895 44 T HA 0.791 5.141 4.350 -0.000 0.000 0.283 44 T C -0.431 174.352 174.700 0.139 0.000 1.014 44 T CA -0.808 61.387 62.100 0.159 0.000 1.037 44 T CB 1.154 70.086 68.868 0.107 0.000 1.006 44 T HN 0.665 nan 8.240 nan 0.000 0.468 45 I N -0.171 120.493 120.570 0.156 0.000 2.509 45 I HA 0.919 5.089 4.170 -0.000 0.000 0.293 45 I C -0.512 175.660 176.117 0.092 0.000 1.020 45 I CA -1.443 59.923 61.300 0.111 0.000 1.088 45 I CB 1.731 39.803 38.000 0.120 0.000 1.267 45 I HN 0.958 nan 8.210 nan 0.000 0.430 46 A N 3.753 126.615 122.820 0.069 0.000 2.515 46 A HA 1.033 5.353 4.320 -0.000 0.000 0.296 46 A C 0.079 177.696 177.584 0.054 0.000 1.094 46 A CA -0.149 51.927 52.037 0.064 0.000 0.718 46 A CB 1.172 20.211 19.000 0.066 0.000 1.307 46 A HN 1.999 nan 8.150 nan 0.000 0.408 47 G N -0.851 107.980 108.800 0.052 0.000 2.416 47 G HA2 0.287 4.247 3.960 -0.000 0.000 0.203 47 G HA3 0.287 4.247 3.960 -0.000 0.000 0.203 47 G C -0.602 174.324 174.900 0.043 0.000 1.227 47 G CA -0.180 44.948 45.100 0.047 0.000 1.041 47 G HN 1.956 nan 8.290 nan 0.000 0.546 48 L N 0.995 122.243 121.223 0.041 0.000 2.477 48 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 48 L C 1.863 178.751 176.870 0.029 0.000 1.157 48 L CA 0.535 55.396 54.840 0.034 0.000 0.889 48 L CB 1.278 43.358 42.059 0.034 0.000 1.158 48 L HN 0.695 nan 8.230 nan 0.000 0.473 49 V N 5.285 125.213 119.914 0.024 0.000 2.295 49 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 49 V C 2.160 178.253 176.094 -0.002 0.000 1.049 49 V CA 2.207 64.517 62.300 0.017 0.000 1.024 49 V CB -1.366 30.468 31.823 0.017 0.000 0.648 49 V HN 1.068 nan 8.190 nan 0.000 0.447 50 G N -0.252 108.546 108.800 -0.002 0.000 2.459 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 50 G C 1.260 176.151 174.900 -0.014 0.000 1.183 50 G CA 1.185 46.277 45.100 -0.014 0.000 0.776 50 G HN 0.496 nan 8.290 nan 0.000 0.552 51 D N 0.947 121.364 120.400 0.029 0.000 2.104 51 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 51 D C 2.843 179.145 176.300 0.004 0.000 0.994 51 D CA 1.355 55.419 54.000 0.107 0.000 0.830 51 D CB -0.565 40.346 40.800 0.184 0.000 0.959 51 D HN 0.305 nan 8.370 nan 0.000 0.452 52 A N 0.732 123.535 122.820 -0.028 0.000 1.902 52 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 52 A C 2.135 179.610 177.584 -0.182 0.000 1.181 52 A CA 1.574 53.558 52.037 -0.088 0.000 0.623 52 A CB -0.624 18.360 19.000 -0.027 0.000 0.818 52 A HN 0.243 nan 8.150 nan 0.000 0.443 53 Q N -0.570 119.135 119.800 -0.158 0.000 2.079 53 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 53 Q C 2.176 178.007 176.000 -0.282 0.000 0.974 53 Q CA 1.473 57.142 55.803 -0.223 0.000 0.840 53 Q CB -0.365 28.294 28.738 -0.131 0.000 0.898 53 Q HN 0.488 nan 8.270 nan 0.000 0.430 54 V N 1.465 121.216 119.914 -0.271 0.000 2.255 54 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 54 V C 2.247 177.946 176.094 -0.659 0.000 1.051 54 V CA 1.697 63.731 62.300 -0.444 0.000 1.018 54 V CB -0.563 31.031 31.823 -0.382 0.000 0.641 54 V HN 0.370 nan 8.190 nan 0.000 0.445 55 L N -0.558 120.343 121.223 -0.536 0.000 2.083 55 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 55 L C 2.467 179.132 176.870 -0.341 0.000 1.083 55 L CA 1.125 55.669 54.840 -0.493 0.000 0.752 55 L CB -0.594 41.188 42.059 -0.462 0.000 0.899 55 L HN 0.225 nan 8.230 nan 0.000 0.433 56 V N -0.137 119.552 119.914 -0.375 0.000 2.287 56 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 56 V C 2.618 178.540 176.094 -0.288 0.000 1.053 56 V CA 1.788 63.840 62.300 -0.412 0.000 1.027 56 V CB -0.619 30.727 31.823 -0.796 0.000 0.646 56 V HN 0.438 nan 8.190 nan 0.000 0.447 57 R N -1.204 119.139 120.500 -0.263 0.000 2.081 57 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 57 R C 2.358 178.684 176.300 0.042 0.000 1.131 57 R CA 1.907 57.935 56.100 -0.121 0.000 0.960 57 R CB -0.551 29.684 30.300 -0.108 0.000 0.856 57 R HN 0.572 nan 8.270 nan 0.000 0.436 58 Y N 0.158 120.384 120.300 -0.122 0.000 2.128 58 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 58 Y C 2.658 178.495 175.900 -0.104 0.000 1.154 58 Y CA 0.322 58.361 58.100 -0.102 0.000 1.149 58 Y CB -0.113 38.278 38.460 -0.114 0.000 0.976 58 Y HN 0.023 nan 8.280 nan 0.000 0.505 59 M N 0.394 120.018 119.600 0.040 0.000 2.117 59 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 59 M C 1.899 178.180 176.300 -0.032 0.000 1.065 59 M CA 1.505 56.790 55.300 -0.026 0.000 1.114 59 M CB -1.004 31.554 32.600 -0.071 0.000 1.361 59 M HN 0.179 nan 8.290 nan 0.000 0.408 60 K N 0.078 120.452 120.400 -0.043 0.000 2.032 60 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 60 K C 2.122 178.713 176.600 -0.015 0.000 1.048 60 K CA 1.667 57.930 56.287 -0.039 0.000 0.927 60 K CB -0.283 32.186 32.500 -0.051 0.000 0.712 60 K HN 0.309 nan 8.250 nan 0.000 0.441 61 A N 1.497 124.319 122.820 0.003 0.000 1.858 61 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 61 A C 2.127 179.713 177.584 0.003 0.000 1.190 61 A CA 1.528 53.569 52.037 0.006 0.000 0.617 61 A CB -0.436 18.574 19.000 0.016 0.000 0.827 61 A HN 0.183 nan 8.150 nan 0.000 0.443 62 E N 0.053 120.252 120.200 -0.002 0.000 2.150 62 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 62 E C 1.993 178.610 176.600 0.028 0.000 0.985 62 E CA 0.876 57.276 56.400 0.000 0.000 0.814 62 E CB -0.257 29.428 29.700 -0.025 0.000 0.752 62 E HN 0.649 nan 8.360 nan 0.000 0.466 63 L N -0.001 121.225 121.223 0.005 0.000 2.131 63 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 63 L C 2.559 179.467 176.870 0.062 0.000 1.087 63 L CA 0.832 55.682 54.840 0.017 0.000 0.767 63 L CB -0.373 41.669 42.059 -0.028 0.000 0.917 63 L HN 0.147 nan 8.230 nan 0.000 0.441 64 E N 0.733 120.953 120.200 0.033 0.000 2.051 64 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 64 E C 2.226 178.854 176.600 0.048 0.000 0.991 64 E CA 1.203 57.622 56.400 0.031 0.000 0.799 64 E CB 0.030 29.735 29.700 0.008 0.000 0.748 64 E HN 0.218 nan 8.360 nan 0.000 0.449 65 L N 0.385 121.636 121.223 0.048 0.000 1.989 65 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 65 L C 2.222 179.131 176.870 0.066 0.000 1.071 65 L CA 2.002 56.866 54.840 0.041 0.000 0.749 65 L CB -1.065 41.011 42.059 0.029 0.000 0.890 65 L HN 0.293 nan 8.230 nan 0.000 0.431 66 Y N 0.369 120.658 120.300 -0.020 0.000 2.151 66 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 66 Y C 2.949 178.845 175.900 -0.007 0.000 1.166 66 Y CA 2.452 60.543 58.100 -0.016 0.000 1.163 66 Y CB -0.212 38.237 38.460 -0.018 0.000 0.974 66 Y HN 0.243 nan 8.280 nan 0.000 0.511 67 R N -0.005 120.612 120.500 0.194 0.000 2.096 67 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 67 R C 2.097 178.413 176.300 0.027 0.000 1.127 67 R CA 1.778 57.953 56.100 0.125 0.000 0.968 67 R CB -0.395 29.972 30.300 0.112 0.000 0.861 67 R HN 0.457 nan 8.270 nan 0.000 0.440 68 L N 0.232 121.461 121.223 0.010 0.000 2.056 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 68 L C 2.543 179.385 176.870 -0.047 0.000 1.078 68 L CA 1.369 56.202 54.840 -0.013 0.000 0.749 68 L CB -0.410 41.644 42.059 -0.008 0.000 0.901 68 L HN 0.292 nan 8.230 nan 0.000 0.433 69 Q N -0.374 119.376 119.800 -0.083 0.000 2.172 69 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 69 Q C 2.152 178.051 176.000 -0.168 0.000 0.964 69 Q CA 1.209 56.936 55.803 -0.126 0.000 0.855 69 Q CB 0.108 28.747 28.738 -0.164 0.000 0.918 69 Q HN 0.270 nan 8.270 nan 0.000 0.444 70 R N -0.359 120.007 120.500 -0.224 0.000 2.254 70 R HA 0.177 4.517 4.340 -0.000 0.000 0.193 70 R C 0.126 176.374 176.300 -0.087 0.000 0.929 70 R CA 0.204 56.174 56.100 -0.217 0.000 1.038 70 R CB 0.432 30.504 30.300 -0.380 0.000 1.009 70 R HN 0.085 nan 8.270 nan 0.000 0.512 71 R N -1.160 119.313 120.500 -0.045 0.000 3.953 71 R HA -0.142 4.198 4.340 -0.000 0.000 0.340 71 R C -0.551 175.768 176.300 0.032 0.000 1.195 71 R CA 0.982 57.082 56.100 -0.000 0.000 0.929 71 R CB -2.734 27.563 30.300 -0.005 0.000 1.402 71 R HN 0.228 nan 8.270 nan 0.000 0.540 72 V N -3.087 116.859 119.914 0.054 0.000 3.007 72 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 72 V C -0.018 176.183 176.094 0.178 0.000 1.120 72 V CA -1.294 61.069 62.300 0.105 0.000 0.980 72 V CB 2.270 34.150 31.823 0.096 0.000 1.033 72 V HN 0.185 nan 8.190 nan 0.000 0.429 73 N N 2.618 121.425 118.700 0.179 0.000 2.479 73 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 73 N C -0.042 175.574 175.510 0.177 0.000 1.232 73 N CA -0.156 53.008 53.050 0.190 0.000 0.920 73 N CB 0.592 39.198 38.487 0.198 0.000 1.105 73 N HN 0.923 nan 8.380 nan 0.000 0.444 74 M N 2.609 122.249 119.600 0.065 0.000 2.269 74 M HA 0.094 4.574 4.480 -0.000 0.000 0.350 74 M C -2.165 174.078 176.300 -0.095 0.000 1.429 74 M CA -1.036 54.129 55.300 -0.225 0.000 1.063 74 M CB 0.496 32.756 32.600 -0.568 0.000 1.841 74 M HN 0.317 nan 8.290 nan 0.000 0.455 75 P HA -0.069 nan 4.420 nan 0.000 0.266 75 P C 0.558 177.794 177.300 -0.108 0.000 1.193 75 P CA -0.208 62.863 63.100 -0.049 0.000 0.770 75 P CB 0.356 32.024 31.700 -0.052 0.000 0.836 76 I N 1.979 122.519 120.570 -0.051 0.000 2.226 76 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 76 I C 2.026 177.952 176.117 -0.318 0.000 1.100 76 I CA 1.675 62.939 61.300 -0.061 0.000 1.374 76 I CB -1.322 36.775 38.000 0.162 0.000 1.057 76 I HN 0.560 nan 8.210 nan 0.000 0.413 77 E N 1.036 121.015 120.200 -0.368 0.000 2.160 77 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 77 E C 2.264 178.581 176.600 -0.471 0.000 0.991 77 E CA 1.265 57.298 56.400 -0.610 0.000 0.810 77 E CB 0.109 29.669 29.700 -0.234 0.000 0.742 77 E HN 0.460 nan 8.360 nan 0.000 0.466 78 A N 0.155 122.789 122.820 -0.310 0.000 1.930 78 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 78 A C 2.330 179.735 177.584 -0.299 0.000 1.175 78 A CA 1.124 53.001 52.037 -0.267 0.000 0.627 78 A CB -0.400 18.450 19.000 -0.249 0.000 0.815 78 A HN 0.207 nan 8.150 nan 0.000 0.443 79 V N -0.077 119.650 119.914 -0.312 0.000 2.343 79 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 79 V C 3.036 178.963 176.094 -0.278 0.000 1.051 79 V CA 1.925 64.067 62.300 -0.263 0.000 1.036 79 V CB -1.223 30.481 31.823 -0.197 0.000 0.654 79 V HN 0.594 nan 8.190 nan 0.000 0.451 80 A N -0.202 122.359 122.820 -0.433 0.000 1.930 80 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 80 A C 2.386 179.787 177.584 -0.304 0.000 1.175 80 A CA 2.361 54.128 52.037 -0.450 0.000 0.627 80 A CB -0.885 17.529 19.000 -0.978 0.000 0.815 80 A HN 0.509 nan 8.150 nan 0.000 0.443 81 T N 0.064 114.436 114.554 -0.303 0.000 2.821 81 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 81 T C 1.814 176.434 174.700 -0.134 0.000 1.046 81 T CA 1.366 63.356 62.100 -0.184 0.000 1.139 81 T CB -0.317 68.453 68.868 -0.162 0.000 0.871 81 T HN 0.307 nan 8.240 nan 0.000 0.454 82 L N 1.029 122.162 121.223 -0.150 0.000 1.994 82 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 82 L C 2.182 178.997 176.870 -0.092 0.000 1.071 82 L CA 1.607 56.379 54.840 -0.112 0.000 0.745 82 L CB -0.766 41.215 42.059 -0.131 0.000 0.892 82 L HN 0.215 nan 8.230 nan 0.000 0.431 83 L N -1.300 119.858 121.223 -0.109 0.000 2.042 83 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 83 L C 2.699 179.532 176.870 -0.061 0.000 1.076 83 L CA 1.481 56.267 54.840 -0.090 0.000 0.749 83 L CB -0.701 41.298 42.059 -0.099 0.000 0.893 83 L HN 0.348 nan 8.230 nan 0.000 0.432 84 S N -0.013 115.647 115.700 -0.067 0.000 2.359 84 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 84 S C 1.849 176.433 174.600 -0.026 0.000 1.038 84 S CA 1.862 60.036 58.200 -0.042 0.000 1.051 84 S CB -0.235 62.933 63.200 -0.052 0.000 0.944 84 S HN 0.460 nan 8.310 nan 0.000 0.433 85 N N 0.787 119.468 118.700 -0.031 0.000 2.120 85 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 85 N C 1.841 177.355 175.510 0.007 0.000 1.024 85 N CA 1.365 54.406 53.050 -0.015 0.000 0.852 85 N CB -0.459 38.015 38.487 -0.021 0.000 1.003 85 N HN 0.479 nan 8.380 nan 0.000 0.424 86 M N 0.035 119.641 119.600 0.010 0.000 2.086 86 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 86 M C 1.711 178.083 176.300 0.121 0.000 1.067 86 M CA 1.279 56.615 55.300 0.059 0.000 1.116 86 M CB -0.220 32.403 32.600 0.037 0.000 1.348 86 M HN 0.030 nan 8.290 nan 0.000 0.407 87 L N 0.301 121.577 121.223 0.089 0.000 2.072 87 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 87 L C 2.212 179.126 176.870 0.074 0.000 1.079 87 L CA 1.615 56.541 54.840 0.144 0.000 0.752 87 L CB -1.280 40.827 42.059 0.079 0.000 0.906 87 L HN 0.420 nan 8.230 nan 0.000 0.436 88 N N -0.375 118.338 118.700 0.022 0.000 2.188 88 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 88 N C 1.845 177.342 175.510 -0.022 0.000 1.018 88 N CA 0.984 54.021 53.050 -0.021 0.000 0.858 88 N CB 0.160 38.632 38.487 -0.026 0.000 0.989 88 N HN 0.426 nan 8.380 nan 0.000 0.426 89 Q N 0.030 119.838 119.800 0.013 0.000 2.152 89 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 89 Q C 1.341 177.350 176.000 0.016 0.000 0.985 89 Q CA 1.611 57.426 55.803 0.020 0.000 0.863 89 Q CB 0.144 28.906 28.738 0.039 0.000 0.904 89 Q HN 0.398 nan 8.270 nan 0.000 0.422 90 V N -1.771 118.155 119.914 0.019 0.000 2.933 90 V HA 0.168 4.288 4.120 -0.000 0.000 0.374 90 V C 1.086 177.145 176.094 -0.058 0.000 1.321 90 V CA -0.100 62.191 62.300 -0.014 0.000 1.290 90 V CB -0.054 31.741 31.823 -0.047 0.000 1.346 90 V HN 0.251 nan 8.190 nan 0.000 0.560 91 K N -0.048 120.276 120.400 -0.127 0.000 2.147 91 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 91 K C 1.463 177.897 176.600 -0.276 0.000 1.049 91 K CA 1.958 58.100 56.287 -0.241 0.000 0.936 91 K CB -0.552 31.715 32.500 -0.389 0.000 0.722 91 K HN 0.567 nan 8.250 nan 0.000 0.446 92 Y N 0.329 120.623 120.300 -0.010 0.000 2.544 92 Y HA 0.197 4.747 4.550 -0.000 0.000 0.286 92 Y C 1.067 176.949 175.900 -0.030 0.000 1.141 92 Y CA 0.015 58.106 58.100 -0.015 0.000 1.299 92 Y CB 0.393 38.846 38.460 -0.012 0.000 1.030 92 Y HN -0.032 nan 8.280 nan 0.000 0.543 93 M N 1.504 121.134 119.600 0.049 0.000 3.053 93 M HA 0.244 4.724 4.480 -0.000 0.000 0.293 93 M C -2.738 173.496 176.300 -0.110 0.000 1.470 93 M CA -1.603 53.685 55.300 -0.020 0.000 0.582 93 M CB 1.195 33.778 32.600 -0.028 0.000 1.435 93 M HN -0.192 nan 8.290 nan 0.000 0.451 94 P HA 0.117 nan 4.420 nan 0.000 0.276 94 P C -1.199 176.021 177.300 -0.133 0.000 1.244 94 P CA -0.115 62.931 63.100 -0.091 0.000 0.801 94 P CB 0.553 32.239 31.700 -0.024 0.000 1.006 95 Y N 0.635 120.928 120.300 -0.012 0.000 2.587 95 Y HA 0.141 4.691 4.550 -0.000 0.000 0.344 95 Y C 1.529 177.420 175.900 -0.015 0.000 1.061 95 Y CA 0.070 58.159 58.100 -0.018 0.000 1.370 95 Y CB -0.065 38.380 38.460 -0.025 0.000 1.163 95 Y HN 0.112 nan 8.280 nan 0.000 0.527 96 M N 6.121 125.788 119.600 0.113 0.000 3.436 96 M HA 0.238 4.718 4.480 -0.000 0.000 0.240 96 M C -0.823 175.520 176.300 0.071 0.000 1.469 96 M CA -0.185 55.156 55.300 0.069 0.000 1.622 96 M CB -0.474 32.150 32.600 0.041 0.000 1.098 96 M HN 0.462 nan 8.290 nan 0.000 0.568 97 V N -1.054 118.905 119.914 0.075 0.000 3.159 97 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 97 V C -1.147 174.975 176.094 0.046 0.000 1.190 97 V CA -0.966 61.367 62.300 0.056 0.000 1.037 97 V CB 2.328 34.175 31.823 0.041 0.000 1.060 97 V HN 0.500 nan 8.190 nan 0.000 0.437 98 Q N 1.734 121.560 119.800 0.045 0.000 2.330 98 Q HA 0.743 5.083 4.340 -0.000 0.000 0.269 98 Q C -1.578 174.450 176.000 0.047 0.000 1.022 98 Q CA -0.567 55.265 55.803 0.048 0.000 0.796 98 Q CB 2.546 31.318 28.738 0.058 0.000 1.271 98 Q HN 0.751 nan 8.270 nan 0.000 0.450 99 L N 3.266 124.516 121.223 0.044 0.000 2.346 99 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 99 L C -0.800 176.113 176.870 0.071 0.000 1.006 99 L CA -0.754 54.113 54.840 0.045 0.000 0.817 99 L CB 1.503 43.569 42.059 0.011 0.000 1.272 99 L HN 0.390 nan 8.230 nan 0.000 0.421 100 L N 3.518 124.792 121.223 0.085 0.000 2.307 100 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 100 L C -0.717 176.222 176.870 0.116 0.000 1.023 100 L CA -0.821 54.083 54.840 0.107 0.000 0.810 100 L CB 2.217 44.335 42.059 0.099 0.000 1.231 100 L HN 0.280 nan 8.230 nan 0.000 0.423 101 V N 2.175 122.178 119.914 0.148 0.000 2.444 101 V HA 0.716 4.835 4.120 -0.000 0.000 0.294 101 V C 0.278 176.501 176.094 0.216 0.000 1.022 101 V CA -0.398 61.992 62.300 0.151 0.000 0.850 101 V CB 1.666 33.548 31.823 0.098 0.000 0.992 101 V HN 0.887 nan 8.190 nan 0.000 0.426 102 G N 2.355 111.271 108.800 0.194 0.000 2.571 102 G HA2 0.861 4.821 3.960 -0.000 0.000 0.304 102 G HA3 0.861 4.821 3.960 -0.000 0.000 0.304 102 G C -0.419 174.611 174.900 0.215 0.000 1.314 102 G CA -0.182 45.043 45.100 0.207 0.000 0.975 102 G HN 1.169 nan 8.290 nan 0.000 0.485 103 G N -0.354 108.584 108.800 0.229 0.000 2.430 103 G HA2 0.471 4.431 3.960 -0.000 0.000 0.300 103 G HA3 0.471 4.431 3.960 -0.000 0.000 0.300 103 G C -1.727 173.299 174.900 0.209 0.000 1.330 103 G CA -0.755 44.483 45.100 0.230 0.000 0.813 103 G HN 0.620 nan 8.290 nan 0.000 0.487 104 I N 1.809 122.493 120.570 0.190 0.000 2.406 104 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 104 I C -0.197 175.961 176.117 0.069 0.000 0.999 104 I CA -0.546 60.807 61.300 0.089 0.000 1.124 104 I CB 1.299 39.289 38.000 -0.016 0.000 1.289 104 I HN 0.836 nan 8.210 nan 0.000 0.441 105 D N 3.129 123.592 120.400 0.105 0.000 3.305 105 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 105 D C 1.438 177.743 176.300 0.008 0.000 1.187 105 D CA 0.501 54.537 54.000 0.060 0.000 1.276 105 D CB -0.448 40.426 40.800 0.124 0.000 0.924 105 D HN 0.457 nan 8.370 nan 0.000 0.189 106 T N -2.447 112.141 114.554 0.057 0.000 3.035 106 T HA 0.446 4.796 4.350 -0.000 0.000 0.268 106 T C 0.715 175.415 174.700 0.001 0.000 1.109 106 T CA 0.464 62.579 62.100 0.025 0.000 1.119 106 T CB -0.340 68.555 68.868 0.045 0.000 0.900 106 T HN 0.601 nan 8.240 nan 0.000 0.503 107 A N 1.107 123.922 122.820 -0.009 0.000 2.602 107 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 107 A C -3.198 174.209 177.584 -0.296 0.000 1.114 107 A CA -2.044 49.902 52.037 -0.152 0.000 0.683 107 A CB 0.936 19.821 19.000 -0.191 0.000 1.281 107 A HN 0.126 nan 8.150 nan 0.000 0.416 108 P HA 0.529 nan 4.420 nan 0.000 0.277 108 P C -1.156 175.827 177.300 -0.529 0.000 1.240 108 P CA 0.244 63.192 63.100 -0.254 0.000 0.798 108 P CB 0.507 32.136 31.700 -0.119 0.000 0.979 109 H N -0.726 118.381 119.070 0.062 0.000 3.038 109 H HA 0.438 4.994 4.556 -0.000 0.000 0.362 109 H C -1.234 174.124 175.328 0.050 0.000 1.167 109 H CA -0.614 55.455 56.048 0.035 0.000 1.197 109 H CB 1.805 31.670 29.762 0.172 0.000 1.840 109 H HN 0.072 nan 8.280 nan 0.000 0.540 110 V N 3.417 123.358 119.914 0.046 0.000 2.638 110 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 110 V C -0.938 175.079 176.094 -0.128 0.000 1.052 110 V CA -0.573 61.758 62.300 0.050 0.000 0.885 110 V CB 1.737 33.572 31.823 0.021 0.000 0.999 110 V HN 0.487 nan 8.190 nan 0.000 0.424 111 F N 1.946 121.929 119.950 0.055 0.000 2.563 111 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 111 F C 0.363 176.181 175.800 0.030 0.000 1.076 111 F CA -0.462 57.556 58.000 0.030 0.000 0.921 111 F CB 2.375 41.381 39.000 0.009 0.000 1.209 111 F HN 0.387 nan 8.300 nan 0.000 0.462 112 S N 3.194 119.016 115.700 0.203 0.000 2.498 112 S HA 0.797 5.267 4.470 -0.000 0.000 0.317 112 S C -1.036 173.638 174.600 0.124 0.000 1.090 112 S CA -0.377 57.904 58.200 0.136 0.000 1.089 112 S CB 0.220 63.480 63.200 0.099 0.000 0.997 112 S HN 0.415 nan 8.310 nan 0.000 0.470 113 I N 4.401 125.027 120.570 0.092 0.000 2.474 113 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 113 I C -0.142 176.000 176.117 0.043 0.000 1.005 113 I CA -0.631 60.704 61.300 0.058 0.000 1.113 113 I CB 2.060 40.077 38.000 0.028 0.000 1.289 113 I HN 0.668 nan 8.210 nan 0.000 0.436 114 D N 4.384 124.804 120.400 0.033 0.000 2.549 114 D HA 0.530 5.170 4.640 -0.000 0.000 0.270 114 D C 0.810 177.126 176.300 0.026 0.000 1.181 114 D CA -0.681 53.336 54.000 0.029 0.000 1.070 114 D CB 0.882 41.695 40.800 0.022 0.000 1.154 114 D HN 0.470 nan 8.370 nan 0.000 0.602 115 A N -0.844 121.993 122.820 0.028 0.000 2.168 115 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 115 A C 1.727 179.323 177.584 0.021 0.000 1.152 115 A CA 1.211 53.272 52.037 0.040 0.000 0.716 115 A CB -0.889 18.135 19.000 0.040 0.000 0.794 115 A HN 0.636 nan 8.150 nan 0.000 0.465 116 A N -1.988 120.829 122.820 -0.005 0.000 2.387 116 A HA 0.469 4.789 4.320 -0.000 0.000 0.234 116 A C 1.565 179.134 177.584 -0.025 0.000 1.253 116 A CA 0.934 52.949 52.037 -0.037 0.000 0.894 116 A CB -0.605 18.361 19.000 -0.057 0.000 0.963 116 A HN 1.699 nan 8.150 nan 0.000 0.508 117 G N -1.279 107.519 108.800 -0.002 0.000 2.157 117 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.248 117 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.248 117 G C 0.694 175.592 174.900 -0.002 0.000 0.979 117 G CA 0.117 45.215 45.100 -0.003 0.000 0.650 117 G HN 1.444 nan 8.290 nan 0.000 0.529 118 G N 0.102 108.904 108.800 0.003 0.000 2.354 118 G HA2 0.533 4.493 3.960 -0.000 0.000 0.266 118 G HA3 0.533 4.493 3.960 -0.000 0.000 0.266 118 G C 0.105 175.024 174.900 0.031 0.000 1.242 118 G CA 1.047 46.154 45.100 0.012 0.000 0.923 118 G HN 1.262 nan 8.290 nan 0.000 0.476 119 S N 1.495 117.223 115.700 0.048 0.000 2.519 119 S HA 0.657 5.127 4.470 -0.000 0.000 0.309 119 S C -0.586 174.099 174.600 0.143 0.000 1.100 119 S CA -0.611 57.649 58.200 0.101 0.000 1.059 119 S CB 1.393 64.638 63.200 0.075 0.000 1.008 119 S HN 0.538 nan 8.310 nan 0.000 0.478 120 V N 4.464 124.472 119.914 0.155 0.000 2.709 120 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 120 V C -0.013 176.087 176.094 0.010 0.000 1.062 120 V CA -0.903 61.451 62.300 0.090 0.000 0.901 120 V CB 1.770 33.605 31.823 0.020 0.000 1.003 120 V HN 0.946 nan 8.190 nan 0.000 0.425 121 E N 2.609 122.700 120.200 -0.181 0.000 2.319 121 E HA 0.448 4.798 4.350 -0.000 0.000 0.268 121 E C -1.278 175.138 176.600 -0.307 0.000 1.050 121 E CA -0.270 55.781 56.400 -0.582 0.000 0.878 121 E CB 1.212 30.413 29.700 -0.831 0.000 1.066 121 E HN 0.777 nan 8.360 nan 0.000 0.406 122 D N 1.811 122.030 120.400 -0.301 0.000 2.648 122 D HA 0.085 4.725 4.640 -0.000 0.000 0.244 122 D C 0.728 176.899 176.300 -0.215 0.000 1.244 122 D CA -0.476 53.388 54.000 -0.227 0.000 0.772 122 D CB 1.150 41.833 40.800 -0.195 0.000 1.379 122 D HN 0.532 nan 8.370 nan 0.000 0.428 123 I N -0.669 119.749 120.570 -0.252 0.000 2.546 123 I HA 0.088 4.258 4.170 -0.000 0.000 0.255 123 I C 0.160 176.173 176.117 -0.173 0.000 1.163 123 I CA 0.735 61.924 61.300 -0.185 0.000 1.457 123 I CB -0.190 37.724 38.000 -0.143 0.000 1.092 123 I HN 0.289 nan 8.210 nan 0.000 0.434 124 Y N -0.004 120.149 120.300 -0.245 0.000 2.625 124 Y HA 0.882 5.432 4.550 -0.000 0.000 0.338 124 Y C -0.954 174.854 175.900 -0.154 0.000 1.123 124 Y CA -1.528 56.421 58.100 -0.252 0.000 1.046 124 Y CB 0.713 38.906 38.460 -0.446 0.000 1.299 124 Y HN 0.070 nan 8.280 nan 0.000 0.464 125 A N 1.006 123.881 122.820 0.092 0.000 2.605 125 A HA 0.749 5.069 4.320 -0.000 0.000 0.294 125 A C -1.521 176.029 177.584 -0.056 0.000 1.062 125 A CA -0.188 51.893 52.037 0.073 0.000 0.682 125 A CB 1.497 20.554 19.000 0.094 0.000 1.278 125 A HN 1.214 nan 8.150 nan 0.000 0.410 126 S N -0.351 115.306 115.700 -0.072 0.000 2.569 126 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 126 S C -0.395 174.292 174.600 0.144 0.000 1.111 126 S CA 0.367 58.531 58.200 -0.060 0.000 0.887 126 S CB 1.679 64.708 63.200 -0.286 0.000 1.095 126 S HN 2.054 nan 8.310 nan 0.000 0.476 127 T N -0.096 114.518 114.554 0.101 0.000 2.883 127 T HA 0.895 5.245 4.350 -0.000 0.000 0.296 127 T C 0.269 175.027 174.700 0.096 0.000 1.117 127 T CA 0.010 62.178 62.100 0.114 0.000 1.006 127 T CB 0.806 69.731 68.868 0.094 0.000 1.191 127 T HN 2.022 nan 8.240 nan 0.000 0.508 128 G N 0.805 109.659 108.800 0.090 0.000 2.661 128 G HA2 0.028 3.988 3.960 -0.000 0.000 0.685 128 G HA3 0.028 3.988 3.960 -0.000 0.000 0.685 128 G C 0.702 175.657 174.900 0.092 0.000 1.298 128 G CA 0.405 45.555 45.100 0.084 0.000 0.855 128 G HN 1.930 nan 8.290 nan 0.000 0.560 129 S N -1.031 114.725 115.700 0.093 0.000 2.419 129 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 129 S C 2.333 177.031 174.600 0.163 0.000 1.019 129 S CA 2.072 60.336 58.200 0.107 0.000 0.982 129 S CB -0.237 63.028 63.200 0.109 0.000 0.789 129 S HN 2.156 nan 8.310 nan 0.000 0.490 130 G N 1.280 110.196 108.800 0.194 0.000 2.985 130 G HA2 0.109 4.069 3.960 -0.000 0.000 0.209 130 G HA3 0.109 4.069 3.960 -0.000 0.000 0.209 130 G C 1.432 176.496 174.900 0.274 0.000 1.165 130 G CA 0.479 45.778 45.100 0.333 0.000 0.776 130 G HN 0.694 nan 8.290 nan 0.000 0.541 131 S N 1.487 117.280 115.700 0.156 0.000 2.399 131 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 131 S C 0.060 174.780 174.600 0.202 0.000 1.022 131 S CA 0.940 59.242 58.200 0.170 0.000 0.983 131 S CB -0.863 62.467 63.200 0.217 0.000 0.803 131 S HN 0.263 nan 8.310 nan 0.000 0.480 132 P HA 0.042 nan 4.420 nan 0.000 0.218 132 P C 0.836 178.054 177.300 -0.136 0.000 1.149 132 P CA 0.829 63.859 63.100 -0.117 0.000 0.817 132 P CB -0.217 31.246 31.700 -0.395 0.000 0.785 133 F N -1.048 118.959 119.950 0.095 0.000 2.146 133 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 133 F C 2.346 178.170 175.800 0.040 0.000 1.096 133 F CA 0.911 58.946 58.000 0.058 0.000 1.275 133 F CB -1.760 37.261 39.000 0.034 0.000 1.008 133 F HN -0.277 nan 8.300 nan 0.000 0.480 134 V N -1.040 118.981 119.914 0.178 0.000 2.343 134 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 134 V C 2.081 178.141 176.094 -0.056 0.000 1.051 134 V CA 1.753 64.062 62.300 0.015 0.000 1.036 134 V CB -0.867 30.911 31.823 -0.075 0.000 0.654 134 V HN 0.275 nan 8.190 nan 0.000 0.451 135 Y N 1.284 121.591 120.300 0.011 0.000 2.274 135 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 135 Y C 2.449 178.355 175.900 0.010 0.000 1.145 135 Y CA 1.494 59.604 58.100 0.017 0.000 1.203 135 Y CB -1.008 37.470 38.460 0.030 0.000 0.984 135 Y HN 0.270 nan 8.280 nan 0.000 0.533 136 G N -0.530 108.362 108.800 0.153 0.000 2.480 136 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 136 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 136 G C 1.823 176.761 174.900 0.063 0.000 1.200 136 G CA 1.532 46.694 45.100 0.104 0.000 0.782 136 G HN 0.257 nan 8.290 nan 0.000 0.554 137 V N 1.171 121.108 119.914 0.039 0.000 2.287 137 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 137 V C 2.959 179.024 176.094 -0.048 0.000 1.053 137 V CA 1.708 64.008 62.300 0.000 0.000 1.027 137 V CB -0.569 31.248 31.823 -0.010 0.000 0.646 137 V HN 0.342 nan 8.190 nan 0.000 0.447 138 L N -0.619 120.521 121.223 -0.139 0.000 2.046 138 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 138 L C 2.763 179.551 176.870 -0.138 0.000 1.077 138 L CA 1.408 56.065 54.840 -0.305 0.000 0.747 138 L CB -0.751 40.809 42.059 -0.833 0.000 0.896 138 L HN 0.316 nan 8.230 nan 0.000 0.432 139 E N -0.240 119.969 120.200 0.015 0.000 2.085 139 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 139 E C 2.382 179.042 176.600 0.100 0.000 0.994 139 E CA 1.708 58.190 56.400 0.138 0.000 0.801 139 E CB -0.158 29.634 29.700 0.153 0.000 0.743 139 E HN 0.318 nan 8.360 nan 0.000 0.453 140 S N -0.268 115.468 115.700 0.061 0.000 2.414 140 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 140 S C 1.610 176.235 174.600 0.042 0.000 1.022 140 S CA 0.961 59.191 58.200 0.050 0.000 0.958 140 S CB 0.176 63.398 63.200 0.037 0.000 0.797 140 S HN 0.208 nan 8.310 nan 0.000 0.493 141 Q N -1.268 118.552 119.800 0.032 0.000 2.185 141 Q HA 0.229 4.569 4.340 -0.000 0.000 0.234 141 Q C -0.675 175.339 176.000 0.024 0.000 0.819 141 Q CA -0.301 55.512 55.803 0.016 0.000 0.961 141 Q CB 0.694 29.429 28.738 -0.005 0.000 1.140 141 Q HN 0.661 nan 8.270 nan 0.000 0.492 142 Y N 1.118 121.368 120.300 -0.083 0.000 2.335 142 Y HA 0.322 4.872 4.550 -0.000 0.000 0.331 142 Y C -0.497 175.400 175.900 -0.004 0.000 1.094 142 Y CA -0.028 58.022 58.100 -0.083 0.000 1.253 142 Y CB 1.173 39.520 38.460 -0.189 0.000 1.203 142 Y HN -0.220 nan 8.280 nan 0.000 0.508 143 S N 4.144 119.428 115.700 -0.693 0.000 2.513 143 S HA 0.248 4.718 4.470 -0.000 0.000 0.299 143 S C 0.564 174.612 174.600 -0.921 0.000 1.087 143 S CA -0.686 57.169 58.200 -0.575 0.000 1.012 143 S CB 1.377 64.416 63.200 -0.267 0.000 1.044 143 S HN 0.954 nan 8.310 nan 0.000 0.485 144 E N 2.339 122.257 120.200 -0.470 0.000 2.160 144 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 144 E C 0.938 177.439 176.600 -0.165 0.000 0.991 144 E CA 1.161 57.442 56.400 -0.197 0.000 0.810 144 E CB 0.077 29.785 29.700 0.013 0.000 0.742 144 E HN 0.528 nan 8.360 nan 0.000 0.466 145 K N -0.105 120.197 120.400 -0.163 0.000 2.505 145 K HA 0.101 4.421 4.320 -0.000 0.000 0.192 145 K C 0.243 176.769 176.600 -0.122 0.000 1.025 145 K CA -0.124 56.097 56.287 -0.109 0.000 1.086 145 K CB 0.170 32.622 32.500 -0.079 0.000 0.840 145 K HN 0.104 nan 8.250 nan 0.000 0.514 146 M N 1.410 120.901 119.600 -0.182 0.000 2.248 146 M HA -0.031 4.449 4.480 -0.000 0.000 0.337 146 M C 0.813 177.058 176.300 -0.092 0.000 1.121 146 M CA 0.273 55.485 55.300 -0.147 0.000 1.155 146 M CB 0.717 33.199 32.600 -0.197 0.000 1.514 146 M HN 0.116 nan 8.290 nan 0.000 0.452 147 T N -0.626 113.887 114.554 -0.068 0.000 2.849 147 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 147 T C 1.076 175.752 174.700 -0.041 0.000 1.004 147 T CA -1.121 60.951 62.100 -0.047 0.000 1.021 147 T CB 0.883 69.728 68.868 -0.038 0.000 1.013 147 T HN 0.427 nan 8.240 nan 0.000 0.527 148 V N 1.384 121.280 119.914 -0.029 0.000 2.392 148 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 148 V C 2.547 178.624 176.094 -0.027 0.000 1.059 148 V CA 2.165 64.450 62.300 -0.024 0.000 1.051 148 V CB -0.749 31.062 31.823 -0.020 0.000 0.658 148 V HN 0.912 nan 8.190 nan 0.000 0.455 149 D N -0.420 119.963 120.400 -0.028 0.000 2.144 149 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 149 D C 2.145 178.426 176.300 -0.031 0.000 0.984 149 D CA 1.327 55.310 54.000 -0.028 0.000 0.834 149 D CB 0.009 40.794 40.800 -0.025 0.000 0.955 149 D HN 0.601 nan 8.370 nan 0.000 0.465 150 E N 0.521 120.698 120.200 -0.037 0.000 2.072 150 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 150 E C 2.233 178.807 176.600 -0.043 0.000 0.985 150 E CA 0.776 57.150 56.400 -0.044 0.000 0.801 150 E CB -0.176 29.489 29.700 -0.057 0.000 0.750 150 E HN 0.215 nan 8.360 nan 0.000 0.452 151 G N 1.232 110.008 108.800 -0.039 0.000 2.459 151 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 151 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 151 G C 1.768 176.657 174.900 -0.019 0.000 1.183 151 G CA 0.981 46.069 45.100 -0.021 0.000 0.776 151 G HN 0.132 nan 8.290 nan 0.000 0.552 152 V N 1.386 121.285 119.914 -0.025 0.000 2.324 152 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 152 V C 2.584 178.661 176.094 -0.028 0.000 1.060 152 V CA 2.285 64.568 62.300 -0.029 0.000 1.042 152 V CB -0.469 31.335 31.823 -0.032 0.000 0.650 152 V HN 0.267 nan 8.190 nan 0.000 0.450 153 D N -0.345 120.038 120.400 -0.028 0.000 2.117 153 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 153 D C 1.935 178.218 176.300 -0.028 0.000 0.987 153 D CA 1.070 55.053 54.000 -0.027 0.000 0.829 153 D CB -0.326 40.458 40.800 -0.027 0.000 0.961 153 D HN 0.354 nan 8.370 nan 0.000 0.460 154 L N 0.888 122.094 121.223 -0.029 0.000 2.017 154 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 154 L C 2.359 179.207 176.870 -0.037 0.000 1.073 154 L CA 1.474 56.296 54.840 -0.031 0.000 0.745 154 L CB -0.694 41.351 42.059 -0.024 0.000 0.894 154 L HN 0.080 nan 8.230 nan 0.000 0.432 155 V N -2.667 117.226 119.914 -0.035 0.000 2.427 155 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 155 V C 2.421 178.494 176.094 -0.036 0.000 1.051 155 V CA 1.801 64.076 62.300 -0.042 0.000 1.048 155 V CB -0.944 30.857 31.823 -0.038 0.000 0.666 155 V HN 0.426 nan 8.190 nan 0.000 0.456 156 I N 0.047 120.598 120.570 -0.031 0.000 2.286 156 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 156 I C 3.103 179.205 176.117 -0.025 0.000 1.115 156 I CA 1.743 63.026 61.300 -0.027 0.000 1.392 156 I CB -0.403 37.582 38.000 -0.026 0.000 1.065 156 I HN 0.225 nan 8.210 nan 0.000 0.418 157 R N 0.717 121.202 120.500 -0.026 0.000 2.070 157 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 157 R C 2.487 178.775 176.300 -0.021 0.000 1.137 157 R CA 1.556 57.643 56.100 -0.023 0.000 0.945 157 R CB -0.667 29.620 30.300 -0.022 0.000 0.845 157 R HN 0.355 nan 8.270 nan 0.000 0.430 158 A N 1.575 124.379 122.820 -0.028 0.000 1.873 158 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 158 A C 2.221 179.801 177.584 -0.007 0.000 1.193 158 A CA 1.574 53.596 52.037 -0.024 0.000 0.629 158 A CB -0.659 18.303 19.000 -0.063 0.000 0.826 158 A HN 0.222 nan 8.150 nan 0.000 0.447 159 I N -0.288 120.272 120.570 -0.015 0.000 2.394 159 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 159 I C 2.575 178.685 176.117 -0.013 0.000 1.136 159 I CA 1.272 62.568 61.300 -0.006 0.000 1.425 159 I CB -0.172 37.821 38.000 -0.011 0.000 1.079 159 I HN 0.230 nan 8.210 nan 0.000 0.425 160 S N 0.698 116.386 115.700 -0.021 0.000 2.383 160 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 160 S C 2.272 176.846 174.600 -0.044 0.000 1.026 160 S CA 1.235 59.417 58.200 -0.030 0.000 0.981 160 S CB -0.287 62.897 63.200 -0.027 0.000 0.818 160 S HN 0.540 nan 8.310 nan 0.000 0.472 161 A N 1.782 124.581 122.820 -0.035 0.000 1.877 161 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 161 A C 2.387 179.898 177.584 -0.121 0.000 1.186 161 A CA 1.741 53.747 52.037 -0.052 0.000 0.620 161 A CB -1.214 17.789 19.000 0.005 0.000 0.822 161 A HN 0.511 nan 8.150 nan 0.000 0.443 162 A N -0.160 122.633 122.820 -0.044 0.000 1.908 162 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 162 A C 2.094 179.590 177.584 -0.146 0.000 1.181 162 A CA 1.981 53.987 52.037 -0.051 0.000 0.627 162 A CB -0.500 18.571 19.000 0.118 0.000 0.818 162 A HN 0.556 nan 8.150 nan 0.000 0.445 163 K N -0.655 119.695 120.400 -0.083 0.000 2.103 163 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 163 K C 2.156 178.683 176.600 -0.120 0.000 1.048 163 K CA 1.387 57.628 56.287 -0.076 0.000 0.930 163 K CB -0.108 32.365 32.500 -0.045 0.000 0.716 163 K HN 0.417 nan 8.250 nan 0.000 0.444 164 Q N -0.011 119.696 119.800 -0.155 0.000 2.291 164 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 164 Q C 1.320 177.178 176.000 -0.236 0.000 0.970 164 Q CA 1.071 56.778 55.803 -0.160 0.000 0.876 164 Q CB 0.384 29.041 28.738 -0.135 0.000 0.935 164 Q HN 0.208 nan 8.270 nan 0.000 0.455 165 R N -0.253 119.992 120.500 -0.425 0.000 2.531 165 R HA 0.156 4.496 4.340 -0.000 0.000 0.316 165 R C -0.442 175.573 176.300 -0.474 0.000 0.955 165 R CA 0.014 55.763 56.100 -0.587 0.000 1.120 165 R CB 0.804 30.412 30.300 -1.152 0.000 1.361 165 R HN 0.042 nan 8.270 nan 0.000 0.534 166 D N 0.311 120.537 120.400 -0.290 0.000 2.505 166 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 166 D C 0.815 177.109 176.300 -0.010 0.000 1.164 166 D CA -0.251 53.735 54.000 -0.023 0.000 0.870 166 D CB 1.553 42.429 40.800 0.127 0.000 1.160 166 D HN -0.058 nan 8.370 nan 0.000 0.549 167 S N 2.356 118.066 115.700 0.017 0.000 2.522 167 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 167 S C 1.756 176.376 174.600 0.035 0.000 0.986 167 S CA 0.465 58.675 58.200 0.016 0.000 0.929 167 S CB 0.058 63.271 63.200 0.022 0.000 0.769 167 S HN 0.420 nan 8.310 nan 0.000 0.529 168 A N 0.862 123.712 122.820 0.052 0.000 2.208 168 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 168 A C 0.999 178.614 177.584 0.052 0.000 1.161 168 A CA -0.011 52.060 52.037 0.057 0.000 0.782 168 A CB -0.165 18.876 19.000 0.068 0.000 0.816 168 A HN 0.438 nan 8.150 nan 0.000 0.477 169 S N -1.004 114.721 115.700 0.043 0.000 2.509 169 S HA 0.730 5.200 4.470 -0.000 0.000 0.297 169 S C 0.110 174.718 174.600 0.014 0.000 1.118 169 S CA 0.016 58.236 58.200 0.033 0.000 1.074 169 S CB 1.729 64.952 63.200 0.038 0.000 1.038 169 S HN 1.014 nan 8.310 nan 0.000 0.498 170 G N -0.096 108.712 108.800 0.014 0.000 2.328 170 G HA2 0.626 4.586 3.960 -0.000 0.000 0.295 170 G HA3 0.626 4.586 3.960 -0.000 0.000 0.295 170 G C -0.385 174.520 174.900 0.008 0.000 1.413 170 G CA 0.310 45.414 45.100 0.006 0.000 0.817 170 G HN 1.423 nan 8.290 nan 0.000 0.546 171 G N -1.076 107.727 108.800 0.004 0.000 2.631 171 G HA2 0.362 4.322 3.960 -0.000 0.000 0.504 171 G HA3 0.362 4.322 3.960 -0.000 0.000 0.504 171 G C -0.029 174.869 174.900 -0.004 0.000 1.306 171 G CA 0.025 45.127 45.100 0.004 0.000 0.897 171 G HN 1.524 nan 8.290 nan 0.000 0.520 172 M N 0.330 119.926 119.600 -0.006 0.000 2.248 172 M HA 0.371 4.851 4.480 -0.000 0.000 0.345 172 M C 0.972 177.262 176.300 -0.017 0.000 1.243 172 M CA -0.461 54.832 55.300 -0.013 0.000 1.090 172 M CB -0.274 32.317 32.600 -0.014 0.000 1.683 172 M HN 0.411 nan 8.290 nan 0.000 0.450 173 I N 3.236 123.794 120.570 -0.019 0.000 2.519 173 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 173 I C 0.354 176.454 176.117 -0.029 0.000 1.047 173 I CA 0.013 61.299 61.300 -0.022 0.000 1.381 173 I CB 0.652 38.639 38.000 -0.022 0.000 1.417 173 I HN 0.445 nan 8.210 nan 0.000 0.540 174 D N 5.807 126.187 120.400 -0.034 0.000 2.549 174 D HA 0.448 5.088 4.640 -0.000 0.000 0.251 174 D C -1.334 174.939 176.300 -0.045 0.000 1.153 174 D CA -0.186 53.788 54.000 -0.043 0.000 0.861 174 D CB 2.104 42.872 40.800 -0.054 0.000 1.207 174 D HN 0.097 nan 8.370 nan 0.000 0.543 175 V N 1.764 121.646 119.914 -0.053 0.000 2.656 175 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 175 V C -0.127 175.902 176.094 -0.109 0.000 1.051 175 V CA -0.842 61.418 62.300 -0.067 0.000 0.893 175 V CB 1.634 33.422 31.823 -0.058 0.000 0.999 175 V HN 0.691 nan 8.190 nan 0.000 0.426 176 A N 3.857 126.580 122.820 -0.161 0.000 2.371 176 A HA 0.909 5.229 4.320 -0.000 0.000 0.311 176 A C -1.049 176.364 177.584 -0.286 0.000 1.068 176 A CA -0.583 51.248 52.037 -0.343 0.000 0.744 176 A CB 1.819 20.444 19.000 -0.624 0.000 1.239 176 A HN 0.686 nan 8.150 nan 0.000 0.435 177 V N 3.166 122.911 119.914 -0.281 0.000 2.495 177 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 177 V C -0.451 175.547 176.094 -0.160 0.000 1.031 177 V CA -0.232 61.971 62.300 -0.161 0.000 0.871 177 V CB 1.453 33.220 31.823 -0.093 0.000 0.988 177 V HN 0.726 nan 8.190 nan 0.000 0.432 178 I N 4.657 125.191 120.570 -0.061 0.000 2.411 178 I HA 0.545 4.715 4.170 -0.000 0.000 0.284 178 I C 0.017 176.185 176.117 0.084 0.000 1.012 178 I CA -0.181 61.144 61.300 0.042 0.000 1.119 178 I CB 1.994 40.065 38.000 0.119 0.000 1.261 178 I HN 0.758 nan 8.210 nan 0.000 0.448 179 T N 1.028 115.654 114.554 0.121 0.000 2.907 179 T HA 0.440 4.789 4.350 -0.000 0.000 0.292 179 T C 0.616 175.410 174.700 0.158 0.000 1.043 179 T CA -0.869 61.290 62.100 0.098 0.000 1.003 179 T CB 2.619 71.521 68.868 0.056 0.000 1.084 179 T HN 0.520 nan 8.240 nan 0.000 0.483 180 R N 1.010 121.531 120.500 0.036 0.000 2.091 180 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 180 R C 2.274 178.631 176.300 0.095 0.000 1.136 180 R CA 1.701 57.767 56.100 -0.056 0.000 0.959 180 R CB -0.392 29.838 30.300 -0.117 0.000 0.856 180 R HN 0.710 nan 8.270 nan 0.000 0.437 181 K N -0.164 120.281 120.400 0.076 0.000 2.002 181 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 181 K C 0.438 177.105 176.600 0.112 0.000 1.048 181 K CA 1.986 58.321 56.287 0.079 0.000 0.930 181 K CB 0.019 32.546 32.500 0.045 0.000 0.714 181 K HN 0.313 nan 8.250 nan 0.000 0.438 182 D N -0.762 119.708 120.400 0.115 0.000 2.433 182 D HA 0.120 4.760 4.640 -0.000 0.000 0.211 182 D C 0.906 177.277 176.300 0.119 0.000 1.114 182 D CA 0.612 54.670 54.000 0.097 0.000 0.837 182 D CB 0.927 41.760 40.800 0.055 0.000 0.984 182 D HN 0.422 nan 8.370 nan 0.000 0.505 183 G N 1.743 110.674 108.800 0.220 0.000 2.598 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 183 G C -0.514 174.479 174.900 0.156 0.000 1.302 183 G CA -0.422 44.785 45.100 0.179 0.000 0.903 183 G HN 0.312 nan 8.290 nan 0.000 0.575 184 Y N 0.865 121.154 120.300 -0.019 0.000 2.539 184 Y HA 0.504 5.054 4.550 -0.000 0.000 0.352 184 Y C 0.461 176.359 175.900 -0.004 0.000 1.004 184 Y CA -0.342 57.761 58.100 0.004 0.000 1.278 184 Y CB 0.463 38.912 38.460 -0.018 0.000 1.136 184 Y HN 0.498 nan 8.280 nan 0.000 0.528 185 V N 7.150 126.984 119.914 -0.134 0.000 2.384 185 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 185 V C -0.281 175.682 176.094 -0.218 0.000 1.020 185 V CA -1.010 61.242 62.300 -0.080 0.000 0.850 185 V CB 1.474 33.270 31.823 -0.045 0.000 0.987 185 V HN 0.658 nan 8.190 nan 0.000 0.436 186 Q N 4.392 124.142 119.800 -0.082 0.000 2.314 186 Q HA 0.416 4.756 4.340 -0.000 0.000 0.257 186 Q C -0.571 175.397 176.000 -0.055 0.000 0.975 186 Q CA -0.470 55.285 55.803 -0.080 0.000 0.933 186 Q CB 0.881 29.652 28.738 0.054 0.000 1.195 186 Q HN 0.661 nan 8.270 nan 0.000 0.426 187 L N 6.065 127.243 121.223 -0.074 0.000 2.514 187 L HA 0.112 4.452 4.340 -0.000 0.000 0.280 187 L C -1.907 174.945 176.870 -0.031 0.000 1.223 187 L CA -1.414 53.397 54.840 -0.049 0.000 0.864 187 L CB -0.243 41.785 42.059 -0.051 0.000 1.118 187 L HN 0.511 nan 8.230 nan 0.000 0.494 188 P HA 0.146 nan 4.420 nan 0.000 0.274 188 P C 0.524 177.813 177.300 -0.018 0.000 1.237 188 P CA -0.429 62.661 63.100 -0.016 0.000 0.793 188 P CB 0.633 32.326 31.700 -0.012 0.000 0.977 189 T N 0.018 114.563 114.554 -0.016 0.000 2.746 189 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 189 T C 0.889 175.581 174.700 -0.014 0.000 1.039 189 T CA 2.010 64.100 62.100 -0.016 0.000 1.142 189 T CB -0.929 67.931 68.868 -0.014 0.000 0.866 189 T HN 0.545 nan 8.240 nan 0.000 0.444 190 D N 1.558 121.951 120.400 -0.012 0.000 2.126 190 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 190 D C 2.024 178.317 176.300 -0.013 0.000 1.001 190 D CA 1.345 55.338 54.000 -0.011 0.000 0.841 190 D CB -0.729 40.066 40.800 -0.009 0.000 0.949 190 D HN 0.445 nan 8.370 nan 0.000 0.446 191 Q N -0.125 119.666 119.800 -0.015 0.000 2.079 191 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 191 Q C 2.337 178.326 176.000 -0.019 0.000 0.974 191 Q CA 0.808 56.601 55.803 -0.017 0.000 0.840 191 Q CB -0.090 28.637 28.738 -0.018 0.000 0.898 191 Q HN 0.341 nan 8.270 nan 0.000 0.430 192 I N 0.573 121.131 120.570 -0.021 0.000 2.142 192 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 192 I C 2.222 178.328 176.117 -0.019 0.000 1.078 192 I CA 1.390 62.677 61.300 -0.022 0.000 1.343 192 I CB -0.249 37.736 38.000 -0.025 0.000 1.046 192 I HN 0.266 nan 8.210 nan 0.000 0.405 193 E N 0.264 120.454 120.200 -0.017 0.000 2.070 193 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 193 E C 2.270 178.862 176.600 -0.014 0.000 1.004 193 E CA 1.866 58.257 56.400 -0.014 0.000 0.805 193 E CB -0.148 29.545 29.700 -0.012 0.000 0.744 193 E HN 0.392 nan 8.360 nan 0.000 0.451 194 S N 0.511 116.203 115.700 -0.014 0.000 2.365 194 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 194 S C 1.887 176.478 174.600 -0.014 0.000 1.039 194 S CA 1.371 59.564 58.200 -0.013 0.000 1.033 194 S CB -0.151 63.042 63.200 -0.013 0.000 0.887 194 S HN 0.192 nan 8.310 nan 0.000 0.447 195 R N 0.213 120.704 120.500 -0.016 0.000 2.115 195 R HA 0.085 4.425 4.340 -0.000 0.000 0.230 195 R C 2.360 178.650 176.300 -0.017 0.000 1.111 195 R CA 1.369 57.459 56.100 -0.017 0.000 0.976 195 R CB -0.577 29.711 30.300 -0.020 0.000 0.870 195 R HN 0.499 nan 8.270 nan 0.000 0.445 196 I N 0.650 121.210 120.570 -0.017 0.000 2.226 196 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 196 I C 2.655 178.763 176.117 -0.015 0.000 1.100 196 I CA 1.419 62.709 61.300 -0.017 0.000 1.374 196 I CB -0.217 37.773 38.000 -0.016 0.000 1.057 196 I HN 0.138 nan 8.210 nan 0.000 0.413 197 R N 0.700 121.192 120.500 -0.014 0.000 2.070 197 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 197 R C 2.411 178.704 176.300 -0.012 0.000 1.138 197 R CA 1.572 57.665 56.100 -0.012 0.000 0.936 197 R CB -0.341 29.952 30.300 -0.011 0.000 0.839 197 R HN 0.233 nan 8.270 nan 0.000 0.429 198 K N 0.975 121.367 120.400 -0.013 0.000 2.113 198 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 198 K C 1.799 178.391 176.600 -0.013 0.000 1.047 198 K CA 1.398 57.678 56.287 -0.013 0.000 0.928 198 K CB -0.057 32.435 32.500 -0.013 0.000 0.716 198 K HN 0.163 nan 8.250 nan 0.000 0.446 199 L N -0.083 121.131 121.223 -0.014 0.000 2.492 199 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 199 L C 0.679 177.541 176.870 -0.014 0.000 1.132 199 L CA 0.386 55.217 54.840 -0.015 0.000 0.850 199 L CB 0.064 42.113 42.059 -0.017 0.000 0.966 199 L HN 0.442 nan 8.230 nan 0.000 0.454 200 G N 0.976 109.768 108.800 -0.013 0.000 2.531 200 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.283 200 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.283 200 G C -0.491 174.400 174.900 -0.014 0.000 1.068 200 G CA 0.006 45.099 45.100 -0.012 0.000 1.273 200 G HN 0.187 nan 8.290 nan 0.000 0.532 201 L N -0.235 120.979 121.223 -0.015 0.000 2.532 201 L HA 0.791 5.131 4.340 -0.000 0.000 0.245 201 L C 1.053 177.913 176.870 -0.017 0.000 1.319 201 L CA -1.457 53.373 54.840 -0.017 0.000 1.365 201 L CB 1.091 43.139 42.059 -0.018 0.000 1.736 201 L HN 0.308 nan 8.230 nan 0.000 0.517 202 I N -1.679 118.880 120.570 -0.019 0.000 4.133 202 I HA 0.266 4.436 4.170 -0.000 0.000 0.249 202 I C -0.048 176.059 176.117 -0.017 0.000 1.015 202 I CA -1.075 60.214 61.300 -0.018 0.000 1.470 202 I CB 0.657 38.646 38.000 -0.019 0.000 1.230 202 I HN 0.315 nan 8.210 nan 0.000 0.396 203 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 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502