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 1x88_1_B DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSENXXXXX XXXXXXXXXX XINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEVN 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.590 176.600 -0.017 0.000 0.988 17 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 17 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 18 N N 3.521 122.211 118.700 -0.017 0.000 2.453 18 N HA 0.155 4.895 4.740 -0.001 0.000 0.253 18 N C 0.242 175.750 175.510 -0.004 0.000 1.252 18 N CA 0.088 53.131 53.050 -0.013 0.000 0.917 18 N CB 0.504 38.977 38.487 -0.023 0.000 1.117 18 N HN 0.470 nan 8.380 nan 0.000 0.442 19 I N 1.571 122.145 120.570 0.006 0.000 2.710 19 I HA -0.119 4.051 4.170 -0.001 0.000 0.286 19 I C 0.937 177.070 176.117 0.027 0.000 1.181 19 I CA 0.501 61.817 61.300 0.028 0.000 1.430 19 I CB 0.205 38.229 38.000 0.039 0.000 1.367 19 I HN 0.184 nan 8.210 nan 0.000 0.577 20 Q N 5.075 124.900 119.800 0.041 0.000 2.256 20 Q HA 0.467 4.807 4.340 -0.001 0.000 0.254 20 Q C -1.063 174.984 176.000 0.079 0.000 0.916 20 Q CA -0.592 55.240 55.803 0.048 0.000 0.932 20 Q CB 2.311 31.072 28.738 0.039 0.000 1.207 20 Q HN 0.420 nan 8.270 nan 0.000 0.426 21 V N 3.326 123.302 119.914 0.103 0.000 2.448 21 V HA 0.430 4.550 4.120 -0.001 0.000 0.295 21 V C -0.324 175.849 176.094 0.132 0.000 1.025 21 V CA -0.705 61.677 62.300 0.137 0.000 0.859 21 V CB 1.715 33.669 31.823 0.217 0.000 0.988 21 V HN 0.492 nan 8.190 nan 0.000 0.431 22 V N 5.223 125.174 119.914 0.063 0.000 2.628 22 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 22 V C -0.321 175.721 176.094 -0.085 0.000 1.045 22 V CA -0.648 61.677 62.300 0.042 0.000 0.905 22 V CB 2.303 34.226 31.823 0.167 0.000 0.997 22 V HN 0.597 nan 8.190 nan 0.000 0.436 23 V N 4.667 124.479 119.914 -0.171 0.000 2.555 23 V HA 0.610 4.730 4.120 -0.001 0.000 0.302 23 V C -0.112 175.985 176.094 0.006 0.000 1.038 23 V CA -0.712 61.445 62.300 -0.238 0.000 0.887 23 V CB 1.863 33.361 31.823 -0.542 0.000 0.991 23 V HN 0.856 nan 8.190 nan 0.000 0.434 24 R N 3.198 123.714 120.500 0.026 0.000 2.476 24 R HA 0.548 4.888 4.340 -0.001 0.000 0.305 24 R C -1.194 175.117 176.300 0.018 0.000 0.965 24 R CA -0.344 55.812 56.100 0.094 0.000 0.867 24 R CB 1.411 31.765 30.300 0.089 0.000 1.176 24 R HN 0.792 nan 8.270 nan 0.000 0.447 25 C N 5.671 124.979 119.300 0.013 0.000 2.330 25 C HA 0.507 4.967 4.460 -0.001 0.000 0.344 25 C C 0.470 175.420 174.990 -0.067 0.000 1.273 25 C CA -0.651 58.340 59.018 -0.044 0.000 1.879 25 C CB 0.139 27.846 27.740 -0.055 0.000 2.376 25 C HN 0.987 nan 8.230 nan 0.000 0.534 26 R N 7.060 127.492 120.500 -0.112 0.000 2.528 26 R HA 0.695 5.034 4.340 -0.001 0.000 0.271 26 R C -2.584 173.594 176.300 -0.204 0.000 1.056 26 R CA -0.917 55.092 56.100 -0.152 0.000 1.117 26 R CB 0.331 30.529 30.300 -0.170 0.000 1.085 26 R HN 0.535 nan 8.270 nan 0.000 0.530 27 P HA 0.117 nan 4.420 nan 0.000 0.278 27 P C -0.828 176.370 177.300 -0.169 0.000 1.266 27 P CA -0.525 62.465 63.100 -0.184 0.000 0.807 27 P CB 0.560 32.206 31.700 -0.090 0.000 1.094 28 F N 0.865 120.789 119.950 -0.043 0.000 2.459 28 F HA 0.054 4.580 4.527 -0.001 0.000 0.346 28 F C 1.683 177.451 175.800 -0.054 0.000 1.128 28 F CA -0.056 57.917 58.000 -0.045 0.000 1.268 28 F CB 0.270 39.249 39.000 -0.035 0.000 1.161 28 F HN 0.373 nan 8.300 nan 0.000 0.583 29 N N 1.701 120.505 118.700 0.172 0.000 2.448 29 N HA 0.269 5.009 4.740 -0.001 0.000 0.274 29 N C 0.713 176.252 175.510 0.047 0.000 1.239 29 N CA -0.641 52.446 53.050 0.061 0.000 0.982 29 N CB 0.193 38.696 38.487 0.026 0.000 1.199 29 N HN 0.471 nan 8.380 nan 0.000 0.576 30 L N -3.073 118.160 121.223 0.017 0.000 2.043 30 L HA 0.010 4.350 4.340 -0.001 0.000 0.212 30 L C 2.037 178.897 176.870 -0.016 0.000 1.075 30 L CA 2.259 57.100 54.840 0.002 0.000 0.752 30 L CB -1.494 40.565 42.059 -0.000 0.000 0.891 30 L HN 0.647 nan 8.230 nan 0.000 0.432 31 A N 0.047 122.859 122.820 -0.013 0.000 1.877 31 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 31 A C 2.221 179.768 177.584 -0.061 0.000 1.186 31 A CA 1.854 53.874 52.037 -0.029 0.000 0.620 31 A CB -0.762 18.228 19.000 -0.017 0.000 0.822 31 A HN 0.667 nan 8.150 nan 0.000 0.443 32 E N -0.679 119.487 120.200 -0.056 0.000 2.150 32 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 32 E C 2.271 178.697 176.600 -0.291 0.000 0.985 32 E CA 0.699 57.002 56.400 -0.162 0.000 0.814 32 E CB -0.124 29.549 29.700 -0.046 0.000 0.752 32 E HN 0.362 nan 8.360 nan 0.000 0.466 33 R N 1.087 121.488 120.500 -0.166 0.000 2.066 33 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 33 R C 2.048 178.259 176.300 -0.148 0.000 1.131 33 R CA 0.904 56.911 56.100 -0.156 0.000 0.955 33 R CB -0.362 29.907 30.300 -0.053 0.000 0.851 33 R HN 0.072 nan 8.270 nan 0.000 0.432 34 K N 0.772 121.109 120.400 -0.106 0.000 2.147 34 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 34 K C 1.759 178.292 176.600 -0.111 0.000 1.049 34 K CA 1.269 57.504 56.287 -0.087 0.000 0.936 34 K CB -0.275 32.190 32.500 -0.060 0.000 0.722 34 K HN 0.149 nan 8.250 nan 0.000 0.446 35 A N 0.820 123.551 122.820 -0.147 0.000 2.238 35 A HA 0.082 4.402 4.320 -0.001 0.000 0.208 35 A C 0.322 177.769 177.584 -0.228 0.000 1.177 35 A CA 0.260 52.201 52.037 -0.160 0.000 0.804 35 A CB -0.211 18.697 19.000 -0.153 0.000 0.823 35 A HN 0.195 nan 8.150 nan 0.000 0.482 36 S N -1.430 114.111 115.700 -0.265 0.000 3.706 36 S HA -0.158 4.311 4.470 -0.001 0.000 0.363 36 S C 0.497 174.733 174.600 -0.608 0.000 0.999 36 S CA 0.293 58.285 58.200 -0.347 0.000 1.143 36 S CB -2.258 60.798 63.200 -0.241 0.000 0.902 36 S HN 1.620 nan 8.310 nan 0.000 0.476 37 A N 1.661 124.085 122.820 -0.660 0.000 2.462 37 A HA 0.489 4.809 4.320 -0.001 0.000 0.243 37 A C 0.274 177.391 177.584 -0.778 0.000 1.076 37 A CA 0.083 51.650 52.037 -0.783 0.000 0.773 37 A CB 0.214 18.593 19.000 -1.035 0.000 1.010 37 A HN 0.536 nan 8.150 nan 0.000 0.493 38 H N 1.511 120.490 119.070 -0.151 0.000 2.511 38 H HA 0.307 4.862 4.556 -0.001 0.000 0.328 38 H C 0.159 175.656 175.328 0.280 0.000 1.044 38 H CA -0.240 55.842 56.048 0.056 0.000 1.212 38 H CB 1.602 31.388 29.762 0.039 0.000 1.428 38 H HN 0.663 nan 8.280 nan 0.000 0.483 39 S N 2.533 118.574 115.700 0.568 0.000 2.549 39 S HA 0.068 4.538 4.470 -0.001 0.000 0.283 39 S C 1.520 176.251 174.600 0.218 0.000 1.320 39 S CA -0.604 57.839 58.200 0.406 0.000 1.058 39 S CB -0.075 63.234 63.200 0.181 0.000 0.882 39 S HN 0.650 nan 8.310 nan 0.000 0.498 40 I N 2.661 123.323 120.570 0.154 0.000 3.928 40 I HA 0.437 4.606 4.170 -0.001 0.000 0.335 40 I C -0.633 175.530 176.117 0.075 0.000 1.325 40 I CA -0.363 61.002 61.300 0.108 0.000 1.107 40 I CB 0.346 38.406 38.000 0.101 0.000 1.014 40 I HN 0.213 nan 8.210 nan 0.000 0.400 41 V N 1.921 121.866 119.914 0.051 0.000 2.540 41 V HA 0.437 4.556 4.120 -0.001 0.000 0.302 41 V C -0.485 175.629 176.094 0.034 0.000 1.035 41 V CA -0.448 61.874 62.300 0.037 0.000 0.873 41 V CB 1.881 33.704 31.823 -0.001 0.000 0.992 41 V HN 0.254 nan 8.190 nan 0.000 0.428 42 E N 2.987 123.217 120.200 0.050 0.000 2.191 42 E HA 0.486 4.836 4.350 -0.001 0.000 0.263 42 E C -1.454 175.177 176.600 0.052 0.000 0.881 42 E CA -0.508 55.920 56.400 0.046 0.000 0.757 42 E CB 2.011 31.740 29.700 0.049 0.000 1.147 42 E HN 0.619 nan 8.360 nan 0.000 0.414 43 C N 1.920 121.244 119.300 0.039 0.000 2.355 43 C HA 0.408 4.868 4.460 -0.001 0.000 0.332 43 C C -0.032 174.977 174.990 0.032 0.000 1.255 43 C CA -0.643 58.399 59.018 0.041 0.000 1.792 43 C CB 0.585 28.343 27.740 0.030 0.000 2.300 43 C HN 0.701 nan 8.230 nan 0.000 0.515 44 D N 2.688 123.106 120.400 0.031 0.000 2.378 44 D HA 0.260 4.899 4.640 -0.001 0.000 0.265 44 D C -1.905 174.391 176.300 -0.006 0.000 1.229 44 D CA -1.327 52.683 54.000 0.016 0.000 0.914 44 D CB 1.458 42.272 40.800 0.024 0.000 1.140 44 D HN 0.140 nan 8.370 nan 0.000 0.516 45 P HA -0.172 nan 4.420 nan 0.000 0.216 45 P C 1.712 178.970 177.300 -0.070 0.000 1.153 45 P CA 0.723 63.766 63.100 -0.097 0.000 0.858 45 P CB 0.524 32.157 31.700 -0.112 0.000 0.789 46 V N -0.234 119.658 119.914 -0.036 0.000 2.332 46 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 46 V C 2.152 178.235 176.094 -0.017 0.000 1.055 46 V CA 1.877 64.163 62.300 -0.024 0.000 1.038 46 V CB -1.034 30.782 31.823 -0.010 0.000 0.651 46 V HN 0.115 nan 8.190 nan 0.000 0.450 47 R N -0.391 120.105 120.500 -0.007 0.000 2.310 47 R HA 0.123 4.463 4.340 -0.001 0.000 0.202 47 R C 0.617 176.925 176.300 0.012 0.000 0.933 47 R CA -0.083 56.019 56.100 0.003 0.000 1.054 47 R CB -0.061 30.246 30.300 0.010 0.000 0.985 47 R HN 0.440 nan 8.270 nan 0.000 0.489 48 K N 1.185 121.588 120.400 0.005 0.000 3.035 48 K HA -0.220 4.099 4.320 -0.001 0.000 0.262 48 K C -0.813 175.851 176.600 0.106 0.000 1.024 48 K CA 0.994 57.299 56.287 0.029 0.000 0.748 48 K CB -1.130 31.384 32.500 0.023 0.000 1.247 48 K HN 0.405 nan 8.250 nan 0.000 0.482 49 E N -0.123 120.138 120.200 0.101 0.000 2.277 49 E HA 0.525 4.874 4.350 -0.001 0.000 0.266 49 E C -0.765 175.943 176.600 0.181 0.000 0.901 49 E CA -1.065 55.428 56.400 0.154 0.000 0.782 49 E CB 2.511 32.266 29.700 0.091 0.000 1.228 49 E HN -0.059 nan 8.360 nan 0.000 0.424 50 V N 1.521 121.596 119.914 0.269 0.000 2.483 50 V HA 0.298 4.418 4.120 -0.001 0.000 0.297 50 V C -0.539 175.708 176.094 0.255 0.000 1.027 50 V CA -0.576 61.870 62.300 0.243 0.000 0.855 50 V CB 1.776 33.770 31.823 0.287 0.000 0.995 50 V HN 0.562 nan 8.190 nan 0.000 0.424 51 S N 4.069 119.867 115.700 0.164 0.000 2.473 51 S HA 0.791 5.260 4.470 -0.001 0.000 0.307 51 S C -0.885 173.794 174.600 0.131 0.000 1.094 51 S CA -0.436 57.847 58.200 0.139 0.000 1.070 51 S CB 1.464 64.711 63.200 0.079 0.000 1.019 51 S HN 0.490 nan 8.310 nan 0.000 0.480 52 V N 5.879 125.883 119.914 0.150 0.000 2.448 52 V HA 0.510 4.629 4.120 -0.001 0.000 0.295 52 V C 0.310 176.460 176.094 0.094 0.000 1.025 52 V CA -0.963 61.413 62.300 0.127 0.000 0.859 52 V CB 1.505 33.428 31.823 0.167 0.000 0.988 52 V HN 0.891 nan 8.190 nan 0.000 0.431 53 R N 2.457 123.002 120.500 0.076 0.000 2.351 53 R HA 0.205 4.545 4.340 -0.001 0.000 0.318 53 R C 1.098 177.435 176.300 0.062 0.000 1.055 53 R CA 0.640 56.776 56.100 0.060 0.000 0.968 53 R CB 0.882 31.217 30.300 0.058 0.000 0.974 53 R HN 0.958 nan 8.270 nan 0.000 0.439 54 T N 0.181 114.766 114.554 0.052 0.000 3.014 54 T HA 0.258 4.608 4.350 -0.001 0.000 0.250 54 T C 1.087 175.811 174.700 0.040 0.000 1.060 54 T CA 0.521 62.652 62.100 0.051 0.000 1.040 54 T CB 0.792 69.690 68.868 0.050 0.000 0.971 54 T HN 0.662 nan 8.240 nan 0.000 0.497 55 G N 0.396 109.216 108.800 0.033 0.000 4.073 55 G HA2 0.201 4.161 3.960 -0.001 0.000 0.183 55 G HA3 0.201 4.161 3.960 -0.001 0.000 0.183 55 G C 1.252 176.165 174.900 0.021 0.000 0.873 55 G CA 0.150 45.266 45.100 0.027 0.000 0.937 55 G HN 0.505 nan 8.290 nan 0.000 0.344 56 G N 1.559 110.369 108.800 0.016 0.000 2.780 56 G HA2 0.264 4.224 3.960 -0.001 0.000 0.205 56 G HA3 0.264 4.224 3.960 -0.001 0.000 0.205 56 G C 0.793 175.700 174.900 0.011 0.000 1.158 56 G CA 0.161 45.268 45.100 0.011 0.000 0.812 56 G HN 0.389 nan 8.290 nan 0.000 0.521 57 L N -0.325 120.907 121.223 0.016 0.000 2.637 57 L HA 0.170 4.509 4.340 -0.001 0.000 0.323 57 L C 1.061 177.934 176.870 0.005 0.000 1.289 57 L CA 1.583 56.432 54.840 0.014 0.000 0.847 57 L CB -0.333 41.739 42.059 0.023 0.000 1.070 57 L HN 0.848 nan 8.230 nan 0.000 0.548 58 A N 1.515 124.333 122.820 -0.003 0.000 2.579 58 A HA 0.128 4.448 4.320 -0.001 0.000 0.298 58 A C 0.828 178.404 177.584 -0.013 0.000 1.222 58 A CA 0.392 52.422 52.037 -0.011 0.000 0.676 58 A CB -1.647 17.351 19.000 -0.003 0.000 1.480 58 A HN 1.109 nan 8.150 nan 0.000 0.331 59 D N -0.973 119.414 120.400 -0.021 0.000 2.463 59 D HA -0.244 4.395 4.640 -0.001 0.000 0.165 59 D C 0.322 176.615 176.300 -0.011 0.000 1.471 59 D CA 2.904 56.893 54.000 -0.018 0.000 1.333 59 D CB -0.693 40.098 40.800 -0.015 0.000 1.227 59 D HN 1.488 nan 8.370 nan 0.000 0.427 60 K N -0.607 119.788 120.400 -0.007 0.000 2.466 60 K HA 0.604 4.924 4.320 -0.001 0.000 0.260 60 K C -1.396 175.204 176.600 -0.000 0.000 1.011 60 K CA 0.238 56.523 56.287 -0.004 0.000 0.871 60 K CB 1.847 34.345 32.500 -0.003 0.000 1.404 60 K HN 0.270 nan 8.250 nan 0.000 0.450 61 S N -0.592 115.110 115.700 0.002 0.000 2.727 61 S HA 0.181 4.650 4.470 -0.001 0.000 0.275 61 S C -1.240 173.364 174.600 0.006 0.000 0.995 61 S CA -0.996 57.208 58.200 0.006 0.000 0.893 61 S CB 0.065 63.272 63.200 0.011 0.000 1.135 61 S HN 0.799 nan 8.310 nan 0.000 0.460 62 S N 0.709 116.415 115.700 0.009 0.000 2.651 62 S HA 0.929 5.398 4.470 -0.001 0.000 0.291 62 S C -0.353 174.254 174.600 0.012 0.000 1.141 62 S CA -0.967 57.236 58.200 0.005 0.000 1.027 62 S CB 1.036 64.238 63.200 0.003 0.000 1.043 62 S HN 0.939 nan 8.310 nan 0.000 0.530 63 R N 0.157 120.659 120.500 0.004 0.000 2.764 63 R HA 0.534 4.873 4.340 -0.001 0.000 0.270 63 R C -1.439 174.854 176.300 -0.011 0.000 1.014 63 R CA -0.985 55.123 56.100 0.014 0.000 0.904 63 R CB 1.962 32.273 30.300 0.019 0.000 1.236 63 R HN 0.624 nan 8.270 nan 0.000 0.466 64 K N 1.304 121.707 120.400 0.004 0.000 2.426 64 K HA 0.339 4.659 4.320 -0.001 0.000 0.254 64 K C -0.785 175.754 176.600 -0.101 0.000 0.936 64 K CA -0.564 55.669 56.287 -0.091 0.000 0.801 64 K CB 2.405 34.883 32.500 -0.036 0.000 1.139 64 K HN 0.718 nan 8.250 nan 0.000 0.424 65 T N -0.576 113.817 114.554 -0.268 0.000 2.888 65 T HA 0.600 4.950 4.350 -0.001 0.000 0.284 65 T C -0.805 173.650 174.700 -0.409 0.000 1.017 65 T CA -0.645 61.364 62.100 -0.151 0.000 1.022 65 T CB 0.614 69.436 68.868 -0.076 0.000 1.013 65 T HN 0.352 nan 8.240 nan 0.000 0.465 66 Y N -0.266 120.040 120.300 0.010 0.000 2.524 66 Y HA 0.590 5.140 4.550 -0.001 0.000 0.347 66 Y C 0.320 176.169 175.900 -0.084 0.000 1.005 66 Y CA -1.033 57.018 58.100 -0.082 0.000 1.025 66 Y CB 2.535 41.001 38.460 0.010 0.000 1.275 66 Y HN 0.731 nan 8.280 nan 0.000 0.460 67 T N 3.579 118.086 114.554 -0.078 0.000 2.797 67 T HA 0.677 5.026 4.350 -0.001 0.000 0.279 67 T C -0.959 173.492 174.700 -0.414 0.000 0.991 67 T CA -0.482 61.560 62.100 -0.097 0.000 0.979 67 T CB 0.423 69.267 68.868 -0.040 0.000 0.943 67 T HN 0.337 nan 8.240 nan 0.000 0.444 68 F N 0.176 120.165 119.950 0.064 0.000 2.740 68 F HA 0.415 4.942 4.527 -0.000 0.000 0.357 68 F C 1.473 177.258 175.800 -0.024 0.000 1.141 68 F CA -1.081 56.923 58.000 0.007 0.000 1.044 68 F CB 0.944 39.958 39.000 0.024 0.000 1.430 68 F HN 0.422 nan 8.300 nan 0.000 0.518 69 D N 0.045 120.563 120.400 0.198 0.000 2.183 69 D HA 0.040 4.679 4.640 -0.001 0.000 0.203 69 D C 0.142 176.468 176.300 0.044 0.000 0.969 69 D CA 1.712 55.761 54.000 0.081 0.000 0.842 69 D CB 0.358 41.198 40.800 0.067 0.000 0.957 69 D HN 0.209 nan 8.370 nan 0.000 0.484 70 M N 0.054 119.682 119.600 0.048 0.000 2.413 70 M HA 0.271 4.751 4.480 -0.001 0.000 0.287 70 M C -1.625 174.581 176.300 -0.156 0.000 1.186 70 M CA -0.545 54.686 55.300 -0.115 0.000 0.927 70 M CB 3.740 36.252 32.600 -0.147 0.000 1.715 70 M HN -0.430 nan 8.290 nan 0.000 0.478 71 V N 2.490 122.207 119.914 -0.328 0.000 2.638 71 V HA 0.601 4.720 4.120 -0.001 0.000 0.306 71 V C -1.537 174.296 176.094 -0.435 0.000 1.052 71 V CA -0.514 61.648 62.300 -0.231 0.000 0.885 71 V CB 2.178 33.973 31.823 -0.047 0.000 0.999 71 V HN 0.638 nan 8.190 nan 0.000 0.424 72 F N 2.448 122.396 119.950 -0.003 0.000 2.477 72 F HA 0.750 5.277 4.527 -0.000 0.000 0.335 72 F C 0.890 176.684 175.800 -0.010 0.000 1.130 72 F CA -0.417 57.583 58.000 0.001 0.000 0.948 72 F CB 1.973 40.975 39.000 0.003 0.000 1.154 72 F HN 0.603 nan 8.300 nan 0.000 0.439 73 G N 0.909 109.804 108.800 0.158 0.000 2.563 73 G HA2 0.438 4.398 3.960 -0.001 0.000 0.283 73 G HA3 0.438 4.398 3.960 -0.001 0.000 0.283 73 G C 0.910 175.847 174.900 0.062 0.000 1.309 73 G CA -0.187 44.960 45.100 0.078 0.000 1.022 73 G HN 0.825 nan 8.290 nan 0.000 0.501 74 A N -0.486 122.337 122.820 0.004 0.000 2.032 74 A HA -0.080 4.240 4.320 -0.001 0.000 0.221 74 A C 2.508 180.094 177.584 0.003 0.000 1.165 74 A CA 2.637 54.658 52.037 -0.028 0.000 0.645 74 A CB -0.680 18.275 19.000 -0.075 0.000 0.807 74 A HN 1.251 nan 8.150 nan 0.000 0.453 75 S N -1.017 114.703 115.700 0.032 0.000 2.607 75 S HA 0.037 4.507 4.470 -0.001 0.000 0.224 75 S C 0.659 175.294 174.600 0.057 0.000 0.969 75 S CA 0.568 58.793 58.200 0.041 0.000 0.927 75 S CB -0.835 62.393 63.200 0.047 0.000 0.772 75 S HN 0.361 nan 8.310 nan 0.000 0.533 76 T N 4.189 118.789 114.554 0.077 0.000 2.853 76 T HA 0.223 4.572 4.350 -0.001 0.000 0.298 76 T C 0.136 174.858 174.700 0.037 0.000 0.978 76 T CA -0.050 62.098 62.100 0.079 0.000 1.152 76 T CB 0.403 69.337 68.868 0.111 0.000 0.914 76 T HN 0.194 nan 8.240 nan 0.000 0.539 77 K N 2.743 123.156 120.400 0.022 0.000 2.132 77 K HA 0.300 4.620 4.320 -0.001 0.000 0.241 77 K C 1.553 178.142 176.600 -0.020 0.000 1.000 77 K CA -0.859 55.444 56.287 0.026 0.000 0.911 77 K CB 0.739 33.247 32.500 0.014 0.000 1.093 77 K HN 0.449 nan 8.250 nan 0.000 0.460 78 Q N 0.609 120.399 119.800 -0.017 0.000 2.096 78 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 78 Q C 1.872 177.830 176.000 -0.070 0.000 0.982 78 Q CA 1.394 57.149 55.803 -0.081 0.000 0.850 78 Q CB -0.237 28.410 28.738 -0.152 0.000 0.901 78 Q HN 0.602 nan 8.270 nan 0.000 0.422 79 I N 1.163 121.696 120.570 -0.062 0.000 2.361 79 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 79 I C 1.136 177.257 176.117 0.008 0.000 1.133 79 I CA 1.126 62.409 61.300 -0.029 0.000 1.413 79 I CB 0.034 38.002 38.000 -0.053 0.000 1.073 79 I HN 0.071 nan 8.210 nan 0.000 0.424 80 D N 0.251 120.633 120.400 -0.030 0.000 2.117 80 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 80 D C 2.330 178.546 176.300 -0.140 0.000 0.982 80 D CA 1.288 55.273 54.000 -0.026 0.000 0.828 80 D CB -0.309 40.489 40.800 -0.004 0.000 0.967 80 D HN 0.262 nan 8.370 nan 0.000 0.464 81 V N 0.647 120.375 119.914 -0.310 0.000 2.343 81 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 81 V C 2.240 178.233 176.094 -0.168 0.000 1.051 81 V CA 1.362 63.387 62.300 -0.458 0.000 1.036 81 V CB -0.640 30.945 31.823 -0.397 0.000 0.654 81 V HN 0.157 nan 8.190 nan 0.000 0.451 82 Y N 1.099 121.309 120.300 -0.150 0.000 2.145 82 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 82 Y C 2.751 178.626 175.900 -0.043 0.000 1.145 82 Y CA 1.831 59.880 58.100 -0.086 0.000 1.148 82 Y CB -0.165 38.246 38.460 -0.081 0.000 0.981 82 Y HN 0.073 nan 8.280 nan 0.000 0.507 83 R N -0.866 119.709 120.500 0.126 0.000 2.096 83 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 83 R C 2.359 178.667 176.300 0.014 0.000 1.127 83 R CA 1.716 57.866 56.100 0.083 0.000 0.968 83 R CB -0.341 30.020 30.300 0.102 0.000 0.861 83 R HN 0.213 nan 8.270 nan 0.000 0.440 84 S N -0.687 115.039 115.700 0.045 0.000 2.458 84 S HA 0.031 4.501 4.470 -0.001 0.000 0.223 84 S C 1.775 176.413 174.600 0.063 0.000 1.019 84 S CA 0.469 58.729 58.200 0.100 0.000 0.937 84 S CB 0.555 63.922 63.200 0.279 0.000 0.788 84 S HN 0.051 nan 8.310 nan 0.000 0.511 85 V N 0.382 120.295 119.914 -0.002 0.000 2.743 85 V HA 0.102 4.222 4.120 -0.001 0.000 0.237 85 V C 2.083 178.089 176.094 -0.147 0.000 1.113 85 V CA 0.599 62.882 62.300 -0.027 0.000 1.141 85 V CB -0.304 31.526 31.823 0.012 0.000 0.873 85 V HN 0.258 nan 8.190 nan 0.000 0.486 86 V N -0.671 119.054 119.914 -0.315 0.000 2.346 86 V HA -0.240 3.880 4.120 -0.001 0.000 0.244 86 V C 2.547 178.336 176.094 -0.508 0.000 1.037 86 V CA 1.921 63.939 62.300 -0.470 0.000 1.029 86 V CB -0.669 30.689 31.823 -0.774 0.000 0.663 86 V HN 0.712 nan 8.190 nan 0.000 0.454 87 C N 1.424 120.350 119.300 -0.624 0.000 2.376 87 C HA -0.134 4.326 4.460 -0.001 0.000 0.275 87 C C 0.644 175.543 174.990 -0.152 0.000 1.200 87 C CA 2.134 60.959 59.018 -0.322 0.000 1.756 87 C CB -1.609 26.043 27.740 -0.148 0.000 2.050 87 C HN 0.447 nan 8.230 nan 0.000 0.460 88 P HA -0.060 nan 4.420 nan 0.000 0.215 88 P C 1.545 178.800 177.300 -0.075 0.000 1.153 88 P CA 1.581 64.637 63.100 -0.074 0.000 0.853 88 P CB -0.193 31.472 31.700 -0.058 0.000 0.788 89 I N -1.513 119.000 120.570 -0.095 0.000 2.252 89 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 89 I C 2.185 178.266 176.117 -0.060 0.000 1.102 89 I CA 0.973 62.227 61.300 -0.077 0.000 1.385 89 I CB -0.594 37.358 38.000 -0.080 0.000 1.064 89 I HN -0.069 nan 8.210 nan 0.000 0.414 90 L N 0.782 121.959 121.223 -0.076 0.000 2.083 90 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 90 L C 1.904 178.761 176.870 -0.022 0.000 1.083 90 L CA 1.956 56.773 54.840 -0.039 0.000 0.752 90 L CB -0.803 41.242 42.059 -0.023 0.000 0.899 90 L HN 0.169 nan 8.230 nan 0.000 0.433 91 D N -0.435 119.949 120.400 -0.026 0.000 2.144 91 D HA -0.235 4.405 4.640 -0.001 0.000 0.199 91 D C 2.047 178.357 176.300 0.017 0.000 0.984 91 D CA 1.372 55.367 54.000 -0.009 0.000 0.834 91 D CB 0.112 40.904 40.800 -0.012 0.000 0.955 91 D HN 0.568 nan 8.370 nan 0.000 0.465 92 E N 0.232 120.438 120.200 0.010 0.000 2.106 92 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 92 E C 2.057 178.747 176.600 0.149 0.000 0.984 92 E CA 0.514 56.947 56.400 0.056 0.000 0.806 92 E CB 0.228 29.889 29.700 -0.064 0.000 0.750 92 E HN -0.020 nan 8.360 nan 0.000 0.458 93 V N 1.147 121.100 119.914 0.067 0.000 2.343 93 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 93 V C 2.262 178.371 176.094 0.026 0.000 1.051 93 V CA 1.548 63.881 62.300 0.054 0.000 1.036 93 V CB -0.338 31.491 31.823 0.011 0.000 0.654 93 V HN 0.375 nan 8.190 nan 0.000 0.451 94 I N -0.663 119.910 120.570 0.005 0.000 2.614 94 I HA -0.227 3.943 4.170 -0.001 0.000 0.258 94 I C 2.219 178.329 176.117 -0.011 0.000 1.189 94 I CA 1.371 62.653 61.300 -0.029 0.000 1.462 94 I CB -0.197 37.772 38.000 -0.051 0.000 1.092 94 I HN 0.309 nan 8.210 nan 0.000 0.442 95 M N -0.136 119.492 119.600 0.047 0.000 2.619 95 M HA 0.089 4.569 4.480 -0.001 0.000 0.251 95 M C 1.224 177.475 176.300 -0.082 0.000 1.106 95 M CA 0.847 56.175 55.300 0.047 0.000 1.086 95 M CB 0.162 32.888 32.600 0.211 0.000 1.465 95 M HN 0.429 nan 8.290 nan 0.000 0.506 96 G N 0.166 108.917 108.800 -0.081 0.000 2.173 96 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.174 96 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.174 96 G C -0.572 174.164 174.900 -0.275 0.000 1.025 96 G CA -0.627 44.361 45.100 -0.187 0.000 0.706 96 G HN 0.378 nan 8.290 nan 0.000 0.499 97 Y N -0.023 120.252 120.300 -0.043 0.000 2.631 97 Y HA 0.686 5.236 4.550 -0.001 0.000 0.328 97 Y C 0.557 176.432 175.900 -0.043 0.000 1.118 97 Y CA -1.202 56.876 58.100 -0.037 0.000 1.206 97 Y CB 1.166 39.608 38.460 -0.030 0.000 1.337 97 Y HN 0.092 nan 8.280 nan 0.000 0.515 98 N N 0.268 119.068 118.700 0.167 0.000 2.399 98 N HA 0.520 5.259 4.740 -0.001 0.000 0.295 98 N C -1.531 174.007 175.510 0.048 0.000 1.048 98 N CA -0.198 52.891 53.050 0.065 0.000 0.886 98 N CB 1.575 40.083 38.487 0.034 0.000 1.185 98 N HN 0.470 nan 8.380 nan 0.000 0.487 99 C N 0.264 119.571 119.300 0.013 0.000 2.898 99 C HA 0.715 5.174 4.460 -0.001 0.000 0.304 99 C C -0.076 174.890 174.990 -0.041 0.000 1.237 99 C CA -0.467 58.544 59.018 -0.012 0.000 1.529 99 C CB 2.074 29.804 27.740 -0.016 0.000 2.021 99 C HN 0.622 nan 8.230 nan 0.000 0.474 100 T N 2.246 116.762 114.554 -0.064 0.000 2.916 100 T HA 0.658 5.008 4.350 -0.001 0.000 0.298 100 T C -1.070 173.539 174.700 -0.152 0.000 1.031 100 T CA -0.222 61.785 62.100 -0.156 0.000 0.993 100 T CB 0.971 69.693 68.868 -0.242 0.000 1.045 100 T HN 0.483 nan 8.240 nan 0.000 0.454 101 I N 2.959 123.410 120.570 -0.199 0.000 2.447 101 I HA 0.479 4.648 4.170 -0.001 0.000 0.287 101 I C -1.121 174.918 176.117 -0.129 0.000 1.023 101 I CA -0.749 60.499 61.300 -0.087 0.000 1.083 101 I CB 1.449 39.431 38.000 -0.028 0.000 1.245 101 I HN 0.484 nan 8.210 nan 0.000 0.434 102 F N 4.043 124.038 119.950 0.076 0.000 2.425 102 F HA 0.711 5.238 4.527 -0.000 0.000 0.331 102 F C 0.539 176.403 175.800 0.106 0.000 1.085 102 F CA -0.572 57.490 58.000 0.103 0.000 1.028 102 F CB 1.805 40.882 39.000 0.128 0.000 1.177 102 F HN 0.408 nan 8.300 nan 0.000 0.487 103 A N 3.155 126.171 122.820 0.328 0.000 2.304 103 A HA 0.624 4.944 4.320 -0.001 0.000 0.314 103 A C -2.011 175.716 177.584 0.238 0.000 1.187 103 A CA -0.514 51.652 52.037 0.215 0.000 0.810 103 A CB 0.350 19.428 19.000 0.130 0.000 1.183 103 A HN 0.709 nan 8.150 nan 0.000 0.487 104 Y N 1.713 122.049 120.300 0.060 0.000 2.477 104 Y HA 0.667 5.217 4.550 -0.001 0.000 0.347 104 Y C 0.189 176.053 175.900 -0.060 0.000 0.981 104 Y CA 0.345 58.435 58.100 -0.016 0.000 1.033 104 Y CB 2.056 40.484 38.460 -0.052 0.000 1.245 104 Y HN 1.409 nan 8.280 nan 0.000 0.455 105 G N 4.185 112.595 108.800 -0.650 0.000 2.352 105 G HA2 0.128 4.087 3.960 -0.001 0.000 0.302 105 G HA3 0.128 4.087 3.960 -0.001 0.000 0.302 105 G C -1.954 172.723 174.900 -0.372 0.000 1.370 105 G CA -1.020 43.847 45.100 -0.388 0.000 0.918 105 G HN 0.823 nan 8.290 nan 0.000 0.610 106 Q N -0.002 119.660 119.800 -0.230 0.000 2.392 106 Q HA 0.433 4.773 4.340 -0.001 0.000 0.262 106 Q C 0.243 176.164 176.000 -0.131 0.000 1.003 106 Q CA 0.253 55.952 55.803 -0.174 0.000 0.888 106 Q CB 0.364 29.037 28.738 -0.109 0.000 1.260 106 Q HN 0.504 nan 8.270 nan 0.000 0.435 107 T N 2.659 117.144 114.554 -0.114 0.000 2.908 107 T HA 0.275 4.624 4.350 -0.001 0.000 0.301 107 T C 0.886 175.551 174.700 -0.057 0.000 1.019 107 T CA 1.034 63.086 62.100 -0.081 0.000 1.152 107 T CB 0.174 69.001 68.868 -0.068 0.000 0.966 107 T HN 0.970 nan 8.240 nan 0.000 0.540 108 G N 2.453 111.227 108.800 -0.044 0.000 2.175 108 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 108 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 108 G C 0.858 175.731 174.900 -0.045 0.000 0.982 108 G CA 0.557 45.636 45.100 -0.035 0.000 0.641 108 G HN 0.973 nan 8.290 nan 0.000 0.527 109 T N -2.411 112.113 114.554 -0.050 0.000 3.060 109 T HA 0.483 4.833 4.350 -0.001 0.000 0.249 109 T C 1.961 176.636 174.700 -0.042 0.000 1.079 109 T CA 1.479 63.545 62.100 -0.056 0.000 1.013 109 T CB 0.730 69.562 68.868 -0.060 0.000 0.975 109 T HN 2.116 nan 8.240 nan 0.000 0.518 110 G N 1.336 110.131 108.800 -0.008 0.000 2.151 110 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.140 110 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.140 110 G C 0.674 175.637 174.900 0.106 0.000 1.020 110 G CA 0.094 45.232 45.100 0.062 0.000 0.688 110 G HN 0.450 nan 8.290 nan 0.000 0.500 111 K N -0.202 120.231 120.400 0.054 0.000 2.002 111 K HA -0.049 4.271 4.320 -0.001 0.000 0.209 111 K C 2.521 179.162 176.600 0.069 0.000 1.048 111 K CA 1.898 58.217 56.287 0.053 0.000 0.930 111 K CB -0.265 32.245 32.500 0.016 0.000 0.714 111 K HN 0.285 nan 8.250 nan 0.000 0.438 112 T N 1.058 115.654 114.554 0.071 0.000 2.821 112 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 112 T C 1.480 176.226 174.700 0.077 0.000 1.046 112 T CA 0.942 63.080 62.100 0.064 0.000 1.139 112 T CB -0.308 68.597 68.868 0.062 0.000 0.871 112 T HN 0.170 nan 8.240 nan 0.000 0.454 113 F N 2.073 122.016 119.950 -0.011 0.000 2.126 113 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 113 F C 2.387 178.175 175.800 -0.020 0.000 1.096 113 F CA 1.343 59.334 58.000 -0.014 0.000 1.255 113 F CB -0.616 38.373 39.000 -0.018 0.000 0.997 113 F HN 0.061 nan 8.300 nan 0.000 0.479 114 T N 0.612 115.220 114.554 0.089 0.000 2.770 114 T HA -0.120 4.230 4.350 -0.001 0.000 0.263 114 T C 1.976 176.635 174.700 -0.069 0.000 1.039 114 T CA 1.498 63.594 62.100 -0.007 0.000 1.142 114 T CB -0.104 68.800 68.868 0.060 0.000 0.868 114 T HN 0.116 nan 8.240 nan 0.000 0.435 115 M N 0.971 120.553 119.600 -0.031 0.000 2.254 115 M HA 0.107 4.586 4.480 -0.001 0.000 0.265 115 M C 1.816 178.064 176.300 -0.088 0.000 1.066 115 M CA 1.398 56.674 55.300 -0.040 0.000 1.123 115 M CB -0.766 31.834 32.600 0.001 0.000 1.388 115 M HN 0.365 nan 8.290 nan 0.000 0.425 116 E N -0.788 119.352 120.200 -0.101 0.000 2.306 116 E HA 0.362 4.712 4.350 -0.001 0.000 0.201 116 E C 0.913 177.415 176.600 -0.163 0.000 0.874 116 E CA 0.369 56.698 56.400 -0.118 0.000 0.972 116 E CB 0.581 30.240 29.700 -0.068 0.000 0.957 116 E HN 0.441 nan 8.360 nan 0.000 0.492 117 G N 1.531 110.175 108.800 -0.259 0.000 2.725 117 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 117 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 117 G C -0.672 174.106 174.900 -0.202 0.000 1.357 117 G CA -0.177 44.660 45.100 -0.439 0.000 0.866 117 G HN 0.180 nan 8.290 nan 0.000 0.548 118 E N -0.788 119.320 120.200 -0.153 0.000 2.446 118 E HA 0.682 5.032 4.350 -0.001 0.000 0.269 118 E C -0.572 176.049 176.600 0.035 0.000 0.977 118 E CA -1.264 55.145 56.400 0.015 0.000 0.854 118 E CB 1.157 30.929 29.700 0.120 0.000 1.545 118 E HN 0.419 nan 8.360 nan 0.000 0.448 119 R N 0.493 121.043 120.500 0.083 0.000 2.474 119 R HA 0.460 4.800 4.340 -0.001 0.000 0.295 119 R C -0.480 175.882 176.300 0.104 0.000 0.980 119 R CA -0.663 55.494 56.100 0.094 0.000 0.934 119 R CB 1.344 31.717 30.300 0.122 0.000 1.101 119 R HN 0.403 nan 8.270 nan 0.000 0.469 120 S N 3.609 119.382 115.700 0.122 0.000 2.572 120 S HA 0.218 4.687 4.470 -0.001 0.000 0.279 120 S C -1.993 172.683 174.600 0.128 0.000 1.341 120 S CA -0.745 57.546 58.200 0.152 0.000 1.043 120 S CB 0.422 63.786 63.200 0.273 0.000 0.887 120 S HN 0.316 nan 8.310 nan 0.000 0.516 121 P HA 0.161 nan 4.420 nan 0.000 0.269 121 P C 0.228 177.560 177.300 0.053 0.000 1.217 121 P CA 0.098 63.240 63.100 0.071 0.000 0.783 121 P CB 0.197 31.932 31.700 0.058 0.000 0.898 122 N N 0.997 119.719 118.700 0.038 0.000 2.725 122 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 122 N C -0.595 174.919 175.510 0.008 0.000 1.103 122 N CA 1.263 54.324 53.050 0.018 0.000 0.707 122 N CB -1.741 36.748 38.487 0.004 0.000 1.043 122 N HN 0.619 nan 8.380 nan 0.000 0.553 123 E N -1.651 118.566 120.200 0.028 0.000 2.403 123 E HA -0.353 3.997 4.350 -0.001 0.000 0.241 123 E C 0.706 177.289 176.600 -0.028 0.000 1.201 123 E CA 0.904 57.317 56.400 0.021 0.000 0.721 123 E CB -1.017 28.692 29.700 0.016 0.000 1.245 123 E HN 0.789 nan 8.360 nan 0.000 0.392 124 E N -0.487 119.682 120.200 -0.050 0.000 2.110 124 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 124 E C 0.127 176.475 176.600 -0.420 0.000 0.988 124 E CA 1.120 57.373 56.400 -0.245 0.000 0.804 124 E CB 0.268 29.796 29.700 -0.286 0.000 0.745 124 E HN 0.385 nan 8.360 nan 0.000 0.458 125 Y N -0.508 119.771 120.300 -0.035 0.000 2.602 125 Y HA 0.258 4.808 4.550 -0.000 0.000 0.342 125 Y C 0.332 176.185 175.900 -0.079 0.000 1.029 125 Y CA -0.922 57.139 58.100 -0.064 0.000 1.080 125 Y CB 1.643 40.055 38.460 -0.079 0.000 1.284 125 Y HN -0.171 nan 8.280 nan 0.000 0.485 126 T N -1.889 112.701 114.554 0.061 0.000 2.849 126 T HA 0.029 4.378 4.350 -0.001 0.000 0.284 126 T C 1.037 175.662 174.700 -0.125 0.000 1.004 126 T CA -0.727 61.339 62.100 -0.057 0.000 1.021 126 T CB 0.631 69.416 68.868 -0.138 0.000 1.013 126 T HN 0.939 nan 8.240 nan 0.000 0.527 127 W N 1.458 122.576 121.300 -0.302 0.000 2.350 127 W HA -0.111 4.548 4.660 -0.001 0.000 0.289 127 W C 0.731 177.098 176.519 -0.253 0.000 1.215 127 W CA 1.312 58.428 57.345 -0.382 0.000 1.236 127 W CB -0.994 27.988 29.460 -0.796 0.000 1.130 127 W HN 0.729 nan 8.180 nan 0.000 0.541 128 E N 1.390 120.863 120.200 -1.212 0.000 2.268 128 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 128 E C 1.591 177.758 176.600 -0.722 0.000 0.995 128 E CA 1.915 57.568 56.400 -1.244 0.000 0.836 128 E CB -0.482 28.509 29.700 -1.182 0.000 0.763 128 E HN 0.705 nan 8.360 nan 0.000 0.491 129 E N 0.299 120.223 120.200 -0.460 0.000 2.660 129 E HA 0.074 4.424 4.350 -0.001 0.000 0.216 129 E C -0.263 176.103 176.600 -0.391 0.000 0.986 129 E CA -0.314 55.878 56.400 -0.346 0.000 1.037 129 E CB 0.240 29.823 29.700 -0.196 0.000 1.041 129 E HN -0.077 nan 8.360 nan 0.000 0.480 130 D N 3.412 123.605 120.400 -0.345 0.000 2.401 130 D HA 0.022 4.662 4.640 -0.001 0.000 0.254 130 D C -1.071 174.960 176.300 -0.447 0.000 1.192 130 D CA -1.956 51.789 54.000 -0.426 0.000 0.885 130 D CB 1.534 42.242 40.800 -0.153 0.000 1.147 130 D HN 0.020 nan 8.370 nan 0.000 0.478 131 P HA -0.100 nan 4.420 nan 0.000 0.225 131 P C 1.363 178.532 177.300 -0.218 0.000 1.148 131 P CA 0.638 63.521 63.100 -0.361 0.000 0.779 131 P CB 0.374 31.864 31.700 -0.349 0.000 0.780 132 L N -1.327 119.783 121.223 -0.187 0.000 2.592 132 L HA 0.212 4.552 4.340 -0.001 0.000 0.227 132 L C 1.319 178.025 176.870 -0.272 0.000 1.127 132 L CA -0.434 54.313 54.840 -0.154 0.000 0.884 132 L CB -0.549 41.501 42.059 -0.015 0.000 1.065 132 L HN -0.136 nan 8.230 nan 0.000 0.457 133 A N 0.509 123.201 122.820 -0.214 0.000 2.498 133 A HA 0.445 4.764 4.320 -0.001 0.000 0.239 133 A C 0.761 178.201 177.584 -0.241 0.000 1.068 133 A CA 0.532 52.462 52.037 -0.179 0.000 0.766 133 A CB 0.116 19.045 19.000 -0.118 0.000 1.003 133 A HN 0.279 nan 8.150 nan 0.000 0.497 134 G N -0.060 108.607 108.800 -0.221 0.000 2.702 134 G HA2 0.445 4.404 3.960 -0.001 0.000 0.254 134 G HA3 0.445 4.404 3.960 -0.001 0.000 0.254 134 G C 0.950 175.794 174.900 -0.093 0.000 1.380 134 G CA -0.327 44.645 45.100 -0.214 0.000 1.042 134 G HN 0.618 nan 8.290 nan 0.000 0.557 135 I N -0.146 120.395 120.570 -0.049 0.000 2.163 135 I HA -0.197 3.973 4.170 -0.001 0.000 0.243 135 I C 2.681 178.809 176.117 0.019 0.000 1.085 135 I CA 1.197 62.524 61.300 0.046 0.000 1.347 135 I CB -0.288 37.721 38.000 0.015 0.000 1.044 135 I HN 0.349 nan 8.210 nan 0.000 0.408 136 I N 1.026 121.536 120.570 -0.100 0.000 2.099 136 I HA -0.216 3.954 4.170 -0.001 0.000 0.239 136 I C -0.216 175.835 176.117 -0.110 0.000 1.066 136 I CA 1.711 62.878 61.300 -0.220 0.000 1.324 136 I CB -1.880 35.816 38.000 -0.506 0.000 1.037 136 I HN 0.201 nan 8.210 nan 0.000 0.401 137 P HA -0.147 nan 4.420 nan 0.000 0.217 137 P C 1.476 178.904 177.300 0.214 0.000 1.150 137 P CA 1.581 64.759 63.100 0.130 0.000 0.832 137 P CB -0.175 31.636 31.700 0.184 0.000 0.787 138 R N -0.538 119.984 120.500 0.037 0.000 2.081 138 R HA -0.046 4.294 4.340 -0.001 0.000 0.235 138 R C 2.482 178.775 176.300 -0.012 0.000 1.131 138 R CA 1.889 57.897 56.100 -0.153 0.000 0.960 138 R CB -1.164 28.838 30.300 -0.496 0.000 0.856 138 R HN 0.205 nan 8.270 nan 0.000 0.436 139 T N 1.568 116.232 114.554 0.185 0.000 2.708 139 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 139 T C 1.885 176.709 174.700 0.206 0.000 1.037 139 T CA 1.028 63.288 62.100 0.267 0.000 1.146 139 T CB -0.140 68.849 68.868 0.202 0.000 0.865 139 T HN 0.113 nan 8.240 nan 0.000 0.435 140 L N 0.267 121.622 121.223 0.221 0.000 2.046 140 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 140 L C 2.714 179.845 176.870 0.435 0.000 1.077 140 L CA 1.448 56.467 54.840 0.298 0.000 0.747 140 L CB -0.678 41.574 42.059 0.321 0.000 0.896 140 L HN 0.412 nan 8.230 nan 0.000 0.432 141 H N 0.111 119.395 119.070 0.357 0.000 2.353 141 H HA -0.150 4.406 4.556 -0.001 0.000 0.300 141 H C 2.139 177.585 175.328 0.196 0.000 1.090 141 H CA 1.468 57.705 56.048 0.315 0.000 1.327 141 H CB 0.312 30.132 29.762 0.097 0.000 1.383 141 H HN 0.322 nan 8.280 nan 0.000 0.508 142 Q N 0.527 120.477 119.800 0.250 0.000 2.167 142 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 142 Q C 2.769 178.800 176.000 0.050 0.000 0.970 142 Q CA 0.601 56.497 55.803 0.154 0.000 0.855 142 Q CB -0.134 28.715 28.738 0.185 0.000 0.911 142 Q HN 0.587 nan 8.270 nan 0.000 0.438 143 I N -0.208 120.367 120.570 0.008 0.000 2.179 143 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 143 I C 1.804 177.734 176.117 -0.311 0.000 1.088 143 I CA 1.212 62.397 61.300 -0.192 0.000 1.357 143 I CB -0.296 37.537 38.000 -0.279 0.000 1.051 143 I HN 0.058 nan 8.210 nan 0.000 0.409 144 F N 0.829 120.769 119.950 -0.017 0.000 2.146 144 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 144 F C 2.565 178.328 175.800 -0.061 0.000 1.096 144 F CA 1.410 59.428 58.000 0.029 0.000 1.275 144 F CB -0.551 38.501 39.000 0.087 0.000 1.008 144 F HN 0.008 nan 8.300 nan 0.000 0.480 145 E N 0.686 120.917 120.200 0.052 0.000 2.077 145 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 145 E C 1.935 178.530 176.600 -0.010 0.000 0.989 145 E CA 1.514 57.913 56.400 -0.002 0.000 0.800 145 E CB -0.079 29.616 29.700 -0.008 0.000 0.746 145 E HN 0.272 nan 8.360 nan 0.000 0.452 146 K N -0.507 119.861 120.400 -0.053 0.000 2.167 146 K HA 0.030 4.350 4.320 -0.001 0.000 0.203 146 K C 1.992 178.501 176.600 -0.152 0.000 1.052 146 K CA 0.924 57.162 56.287 -0.082 0.000 0.956 146 K CB 0.120 32.572 32.500 -0.079 0.000 0.735 146 K HN 0.196 nan 8.250 nan 0.000 0.451 147 L N 0.573 121.609 121.223 -0.312 0.000 2.408 147 L HA 0.059 4.399 4.340 -0.001 0.000 0.215 147 L C 0.639 177.403 176.870 -0.177 0.000 1.081 147 L CA 0.124 54.681 54.840 -0.471 0.000 0.840 147 L CB -0.116 41.181 42.059 -1.269 0.000 1.002 147 L HN -0.028 nan 8.230 nan 0.000 0.468 148 T N 0.882 115.457 114.554 0.035 0.000 2.902 148 T HA 0.005 4.355 4.350 -0.001 0.000 0.301 148 T C 0.022 174.816 174.700 0.157 0.000 1.012 148 T CA 0.116 62.387 62.100 0.285 0.000 1.151 148 T CB 0.392 69.446 68.868 0.310 0.000 0.946 148 T HN 0.250 nan 8.240 nan 0.000 0.542 149 D N 2.546 123.047 120.400 0.169 0.000 2.751 149 D HA -0.140 4.500 4.640 -0.001 0.000 0.233 149 D C 0.221 176.564 176.300 0.071 0.000 1.149 149 D CA 0.603 54.665 54.000 0.104 0.000 0.682 149 D CB -0.855 39.993 40.800 0.080 0.000 1.068 149 D HN 0.469 nan 8.370 nan 0.000 0.429 150 N N -0.600 118.140 118.700 0.067 0.000 2.365 150 N HA 0.370 5.110 4.740 -0.001 0.000 0.257 150 N C 1.193 176.723 175.510 0.034 0.000 1.287 150 N CA 0.519 53.589 53.050 0.035 0.000 0.882 150 N CB 1.146 39.637 38.487 0.006 0.000 1.250 150 N HN 0.357 nan 8.380 nan 0.000 0.507 151 G N 0.549 109.381 108.800 0.053 0.000 2.143 151 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.249 151 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.249 151 G C -0.058 174.878 174.900 0.060 0.000 0.981 151 G CA 0.382 45.511 45.100 0.049 0.000 0.665 151 G HN 0.282 nan 8.290 nan 0.000 0.528 152 T N 0.979 115.586 114.554 0.088 0.000 2.840 152 T HA 0.507 4.857 4.350 -0.001 0.000 0.287 152 T C -0.290 174.562 174.700 0.252 0.000 0.991 152 T CA -0.532 61.638 62.100 0.117 0.000 0.964 152 T CB 1.746 70.641 68.868 0.045 0.000 0.954 152 T HN 0.344 nan 8.240 nan 0.000 0.438 153 E N 3.082 123.403 120.200 0.202 0.000 2.229 153 E HA 0.548 4.898 4.350 -0.001 0.000 0.283 153 E C -0.603 176.166 176.600 0.282 0.000 1.030 153 E CA -0.480 56.037 56.400 0.195 0.000 0.836 153 E CB 0.779 30.535 29.700 0.093 0.000 1.068 153 E HN 0.629 nan 8.360 nan 0.000 0.401 154 F N -0.528 119.445 119.950 0.038 0.000 2.668 154 F HA 0.647 5.174 4.527 -0.001 0.000 0.309 154 F C -0.962 174.864 175.800 0.044 0.000 1.117 154 F CA -1.067 56.952 58.000 0.031 0.000 0.951 154 F CB 1.388 40.383 39.000 -0.008 0.000 1.323 154 F HN 0.271 nan 8.300 nan 0.000 0.451 155 S N 1.064 116.800 115.700 0.061 0.000 2.536 155 S HA 0.854 5.324 4.470 -0.001 0.000 0.287 155 S C -1.688 172.976 174.600 0.107 0.000 1.101 155 S CA -0.725 57.460 58.200 -0.025 0.000 0.950 155 S CB 1.612 64.809 63.200 -0.004 0.000 1.056 155 S HN 0.810 nan 8.310 nan 0.000 0.481 156 V N 2.598 122.548 119.914 0.060 0.000 2.495 156 V HA 0.603 4.723 4.120 -0.001 0.000 0.298 156 V C -0.376 175.751 176.094 0.056 0.000 1.031 156 V CA -0.589 61.755 62.300 0.074 0.000 0.871 156 V CB 1.670 33.518 31.823 0.041 0.000 0.988 156 V HN 0.931 nan 8.190 nan 0.000 0.432 157 K N 3.083 123.515 120.400 0.054 0.000 2.427 157 K HA 0.826 5.145 4.320 -0.001 0.000 0.252 157 K C -1.212 175.389 176.600 0.002 0.000 0.931 157 K CA -0.692 55.609 56.287 0.023 0.000 0.793 157 K CB 2.706 35.223 32.500 0.029 0.000 1.211 157 K HN 0.606 nan 8.250 nan 0.000 0.426 158 V N -1.364 118.525 119.914 -0.042 0.000 2.962 158 V HA 0.834 4.954 4.120 -0.001 0.000 0.313 158 V C -0.683 175.257 176.094 -0.257 0.000 1.099 158 V CA -0.687 61.513 62.300 -0.167 0.000 0.971 158 V CB 1.763 33.495 31.823 -0.151 0.000 1.028 158 V HN 0.890 nan 8.190 nan 0.000 0.430 159 S N 2.839 118.285 115.700 -0.424 0.000 2.556 159 S HA 0.847 5.317 4.470 -0.001 0.000 0.271 159 S C -1.439 172.884 174.600 -0.461 0.000 1.135 159 S CA -0.726 57.282 58.200 -0.321 0.000 0.858 159 S CB 1.885 64.986 63.200 -0.166 0.000 1.114 159 S HN 1.672 nan 8.310 nan 0.000 0.468 160 L N 2.290 123.358 121.223 -0.258 0.000 2.427 160 L HA 0.680 5.020 4.340 -0.001 0.000 0.264 160 L C -1.609 175.261 176.870 0.001 0.000 0.989 160 L CA -0.700 54.055 54.840 -0.142 0.000 0.865 160 L CB 1.234 43.262 42.059 -0.052 0.000 1.209 160 L HN 0.858 nan 8.230 nan 0.000 0.430 161 L N 4.366 125.607 121.223 0.030 0.000 2.282 161 L HA 0.624 4.964 4.340 -0.001 0.000 0.288 161 L C -0.578 176.382 176.870 0.151 0.000 1.033 161 L CA 0.315 55.205 54.840 0.083 0.000 0.807 161 L CB 1.238 43.327 42.059 0.050 0.000 1.209 161 L HN 0.645 nan 8.230 nan 0.000 0.423 162 E N 5.672 126.010 120.200 0.230 0.000 2.256 162 E HA 0.522 4.871 4.350 -0.001 0.000 0.267 162 E C -1.217 175.605 176.600 0.371 0.000 0.892 162 E CA -0.709 55.869 56.400 0.296 0.000 0.775 162 E CB 2.671 32.583 29.700 0.353 0.000 1.207 162 E HN 0.512 nan 8.360 nan 0.000 0.420 163 I N 2.339 123.111 120.570 0.336 0.000 2.406 163 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 163 I C -1.274 175.075 176.117 0.386 0.000 0.999 163 I CA -0.931 60.578 61.300 0.348 0.000 1.124 163 I CB 1.070 39.230 38.000 0.267 0.000 1.289 163 I HN 0.496 nan 8.210 nan 0.000 0.441 164 Y N 6.599 127.102 120.300 0.338 0.000 2.361 164 Y HA 0.256 4.806 4.550 -0.000 0.000 0.328 164 Y C 0.565 176.614 175.900 0.248 0.000 1.044 164 Y CA -0.809 57.430 58.100 0.233 0.000 1.085 164 Y CB 1.300 39.912 38.460 0.253 0.000 1.194 164 Y HN 0.752 nan 8.280 nan 0.000 0.438 165 N N 4.543 123.075 118.700 -0.280 0.000 2.735 165 N HA -0.236 4.504 4.740 -0.001 0.000 0.248 165 N C -0.583 174.953 175.510 0.044 0.000 1.083 165 N CA 1.045 54.013 53.050 -0.136 0.000 0.703 165 N CB -0.268 38.190 38.487 -0.048 0.000 1.005 165 N HN 0.922 nan 8.380 nan 0.000 0.550 166 E N -1.882 118.357 120.200 0.065 0.000 2.971 166 E HA -0.213 4.137 4.350 -0.001 0.000 0.278 166 E C -0.720 175.910 176.600 0.050 0.000 1.009 166 E CA 1.379 57.815 56.400 0.059 0.000 0.862 166 E CB -1.376 28.339 29.700 0.025 0.000 1.436 166 E HN 0.743 nan 8.360 nan 0.000 0.434 167 E N -0.188 120.076 120.200 0.107 0.000 2.221 167 E HA 0.603 4.953 4.350 -0.001 0.000 0.268 167 E C 0.234 176.731 176.600 -0.171 0.000 0.933 167 E CA -0.816 55.555 56.400 -0.047 0.000 0.809 167 E CB 1.500 31.203 29.700 0.005 0.000 1.190 167 E HN -0.007 nan 8.360 nan 0.000 0.406 168 L N 2.412 123.377 121.223 -0.430 0.000 2.317 168 L HA 0.547 4.886 4.340 -0.001 0.000 0.281 168 L C -0.846 175.610 176.870 -0.690 0.000 1.024 168 L CA -0.632 54.005 54.840 -0.339 0.000 0.810 168 L CB 0.498 42.459 42.059 -0.163 0.000 1.240 168 L HN 0.427 nan 8.230 nan 0.000 0.427 169 F N 0.185 120.196 119.950 0.102 0.000 2.576 169 F HA 0.320 4.847 4.527 -0.001 0.000 0.313 169 F C -0.157 175.682 175.800 0.065 0.000 1.078 169 F CA -0.903 57.147 58.000 0.083 0.000 0.921 169 F CB 1.837 40.903 39.000 0.109 0.000 1.232 169 F HN 0.326 nan 8.300 nan 0.000 0.459 170 D N 2.858 123.381 120.400 0.205 0.000 2.412 170 D HA 0.230 4.870 4.640 -0.001 0.000 0.224 170 D C 0.182 176.546 176.300 0.107 0.000 1.093 170 D CA -0.152 53.916 54.000 0.113 0.000 0.850 170 D CB 1.144 41.980 40.800 0.060 0.000 1.046 170 D HN 0.377 nan 8.370 nan 0.000 0.507 171 L N 3.849 125.130 121.223 0.096 0.000 2.591 171 L HA 0.130 4.470 4.340 -0.001 0.000 0.228 171 L C 1.564 178.452 176.870 0.030 0.000 1.133 171 L CA 0.437 55.317 54.840 0.066 0.000 0.880 171 L CB -0.200 41.914 42.059 0.092 0.000 1.033 171 L HN 0.558 nan 8.230 nan 0.000 0.450 172 L N -1.221 120.010 121.223 0.013 0.000 2.575 172 L HA 0.129 4.469 4.340 -0.001 0.000 0.228 172 L C 1.052 177.918 176.870 -0.005 0.000 1.075 172 L CA -0.124 54.712 54.840 -0.006 0.000 0.867 172 L CB 0.090 42.127 42.059 -0.036 0.000 1.097 172 L HN 0.190 nan 8.230 nan 0.000 0.485 173 N N 2.291 120.993 118.700 0.003 0.000 2.418 173 N HA -0.027 4.712 4.740 -0.001 0.000 0.277 173 N C -1.821 173.690 175.510 0.001 0.000 1.317 173 N CA -0.810 52.243 53.050 0.004 0.000 0.922 173 N CB 1.364 39.860 38.487 0.014 0.000 1.194 173 N HN -0.024 nan 8.380 nan 0.000 0.485 174 P HA -0.051 nan 4.420 nan 0.000 0.222 174 P C 0.533 177.830 177.300 -0.005 0.000 1.147 174 P CA 1.012 64.108 63.100 -0.007 0.000 0.790 174 P CB 0.222 31.918 31.700 -0.006 0.000 0.780 175 S N -3.132 112.567 115.700 -0.000 0.000 2.574 175 S HA 0.329 4.799 4.470 -0.001 0.000 0.242 175 S C 0.449 175.052 174.600 0.005 0.000 0.982 175 S CA -0.420 57.780 58.200 0.001 0.000 0.977 175 S CB -0.421 62.780 63.200 0.002 0.000 0.814 175 S HN -0.070 nan 8.310 nan 0.000 0.464 176 S N 0.824 116.528 115.700 0.007 0.000 2.568 176 S HA 0.578 5.048 4.470 -0.001 0.000 0.293 176 S C -1.491 173.118 174.600 0.014 0.000 1.089 176 S CA -0.522 57.688 58.200 0.016 0.000 0.945 176 S CB 1.801 65.017 63.200 0.027 0.000 1.077 176 S HN 0.458 nan 8.310 nan 0.000 0.485 177 D N 1.537 121.949 120.400 0.021 0.000 2.217 177 D HA 0.369 5.008 4.640 -0.001 0.000 0.248 177 D C 1.026 177.349 176.300 0.038 0.000 1.008 177 D CA -0.609 53.398 54.000 0.012 0.000 0.914 177 D CB 1.411 42.215 40.800 0.008 0.000 1.182 177 D HN 0.223 nan 8.370 nan 0.000 0.451 178 V N 1.983 121.896 119.914 -0.002 0.000 3.078 178 V HA -0.144 3.976 4.120 -0.001 0.000 0.265 178 V C 2.003 178.153 176.094 0.092 0.000 1.122 178 V CA 1.849 64.144 62.300 -0.008 0.000 1.141 178 V CB -0.898 30.803 31.823 -0.204 0.000 0.735 178 V HN 0.689 nan 8.190 nan 0.000 0.498 179 S N -1.365 114.382 115.700 0.078 0.000 2.527 179 S HA 0.024 4.494 4.470 -0.001 0.000 0.222 179 S C 0.920 175.616 174.600 0.160 0.000 0.985 179 S CA 0.165 58.435 58.200 0.117 0.000 0.921 179 S CB -0.049 63.182 63.200 0.051 0.000 0.772 179 S HN 0.492 nan 8.310 nan 0.000 0.529 180 E N 2.399 122.684 120.200 0.142 0.000 2.105 180 E HA 0.318 4.668 4.350 -0.001 0.000 0.285 180 E C -0.546 176.093 176.600 0.066 0.000 1.055 180 E CA -0.064 56.390 56.400 0.090 0.000 0.843 180 E CB 0.749 30.485 29.700 0.061 0.000 1.067 180 E HN 0.472 nan 8.360 nan 0.000 0.398 181 R N 2.804 123.279 120.500 -0.042 0.000 2.500 181 R HA 0.492 4.831 4.340 -0.001 0.000 0.277 181 R C 0.133 176.333 176.300 -0.167 0.000 1.026 181 R CA -0.611 55.330 56.100 -0.265 0.000 1.058 181 R CB 1.058 31.172 30.300 -0.311 0.000 1.078 181 R HN 0.329 nan 8.270 nan 0.000 0.509 182 L N 1.539 122.638 121.223 -0.207 0.000 2.375 182 L HA 0.364 4.704 4.340 -0.001 0.000 0.268 182 L C 0.121 176.924 176.870 -0.113 0.000 1.058 182 L CA -0.786 53.994 54.840 -0.100 0.000 0.803 182 L CB 1.198 43.216 42.059 -0.068 0.000 1.212 182 L HN 0.403 nan 8.230 nan 0.000 0.451 183 Q N 1.901 121.667 119.800 -0.057 0.000 2.274 183 Q HA 0.540 4.880 4.340 -0.001 0.000 0.260 183 Q C -0.910 174.965 176.000 -0.209 0.000 0.974 183 Q CA -0.500 55.197 55.803 -0.177 0.000 0.876 183 Q CB 3.000 31.648 28.738 -0.151 0.000 1.297 183 Q HN 0.511 nan 8.270 nan 0.000 0.446 184 M N 2.669 122.036 119.600 -0.389 0.000 2.336 184 M HA 0.570 5.050 4.480 -0.001 0.000 0.342 184 M C -1.841 174.162 176.300 -0.496 0.000 1.128 184 M CA -0.396 54.755 55.300 -0.250 0.000 1.016 184 M CB 0.850 33.364 32.600 -0.144 0.000 1.665 184 M HN 0.577 nan 8.290 nan 0.000 0.445 185 F N 1.012 120.957 119.950 -0.008 0.000 2.599 185 F HA 0.445 4.971 4.527 -0.001 0.000 0.311 185 F C -0.230 175.567 175.800 -0.005 0.000 1.076 185 F CA -0.910 57.087 58.000 -0.005 0.000 0.937 185 F CB 1.359 40.355 39.000 -0.006 0.000 1.282 185 F HN 0.458 nan 8.300 nan 0.000 0.460 186 D N 1.015 121.530 120.400 0.191 0.000 2.382 186 D HA 0.005 4.645 4.640 -0.001 0.000 0.245 186 D C -0.644 175.714 176.300 0.096 0.000 1.120 186 D CA 0.165 54.227 54.000 0.104 0.000 0.890 186 D CB 1.043 41.888 40.800 0.074 0.000 1.201 186 D HN 0.416 nan 8.370 nan 0.000 0.433 187 D N 2.224 122.658 120.400 0.057 0.000 2.339 187 D HA 0.061 4.701 4.640 -0.001 0.000 0.256 187 D C -1.644 174.669 176.300 0.021 0.000 1.214 187 D CA -1.745 52.275 54.000 0.035 0.000 0.877 187 D CB 1.507 42.319 40.800 0.020 0.000 1.111 187 D HN -0.013 nan 8.370 nan 0.000 0.478 188 P HA -0.103 nan 4.420 nan 0.000 0.218 188 P C 1.069 178.371 177.300 0.002 0.000 1.146 188 P CA 1.092 64.195 63.100 0.006 0.000 0.813 188 P CB 0.398 32.093 31.700 -0.007 0.000 0.778 189 R N -1.064 119.436 120.500 0.000 0.000 2.048 189 R HA 0.047 4.386 4.340 -0.001 0.000 0.224 189 R C 1.237 177.536 176.300 -0.002 0.000 1.163 189 R CA 0.559 56.657 56.100 -0.002 0.000 0.956 189 R CB -0.769 29.529 30.300 -0.004 0.000 0.849 189 R HN 0.195 nan 8.270 nan 0.000 0.435 190 N N 1.443 120.142 118.700 -0.002 0.000 2.419 190 N HA 0.030 4.770 4.740 -0.001 0.000 0.264 190 N C 0.324 175.830 175.510 -0.007 0.000 1.031 190 N CA -0.174 52.871 53.050 -0.007 0.000 0.951 190 N CB 0.913 39.393 38.487 -0.012 0.000 1.101 190 N HN 0.078 nan 8.380 nan 0.000 0.488 191 K N 2.255 122.650 120.400 -0.009 0.000 2.057 191 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 191 K C 1.049 177.638 176.600 -0.019 0.000 1.049 191 K CA 1.200 57.484 56.287 -0.006 0.000 0.931 191 K CB 0.016 32.514 32.500 -0.004 0.000 0.714 191 K HN 0.643 nan 8.250 nan 0.000 0.440 192 R N 0.503 120.978 120.500 -0.042 0.000 2.721 192 R HA 0.225 4.564 4.340 -0.001 0.000 0.296 192 R C 0.195 176.448 176.300 -0.079 0.000 1.174 192 R CA -0.285 55.765 56.100 -0.083 0.000 1.129 192 R CB 0.525 30.742 30.300 -0.137 0.000 1.316 192 R HN -0.023 nan 8.270 nan 0.000 0.571 193 G N 0.364 109.141 108.800 -0.039 0.000 2.685 193 G HA2 0.598 4.558 3.960 -0.001 0.000 0.298 193 G HA3 0.598 4.558 3.960 -0.001 0.000 0.298 193 G C -0.856 174.043 174.900 -0.000 0.000 1.277 193 G CA -0.448 44.638 45.100 -0.025 0.000 0.986 193 G HN 0.171 nan 8.290 nan 0.000 0.487 194 V N -2.584 117.337 119.914 0.012 0.000 3.159 194 V HA 0.756 4.876 4.120 -0.001 0.000 0.308 194 V C -1.225 174.901 176.094 0.054 0.000 1.190 194 V CA -1.234 61.089 62.300 0.039 0.000 1.037 194 V CB 2.083 33.923 31.823 0.029 0.000 1.060 194 V HN 0.599 nan 8.190 nan 0.000 0.437 195 I N 3.246 123.876 120.570 0.101 0.000 2.418 195 I HA 0.471 4.641 4.170 -0.001 0.000 0.287 195 I C -0.753 175.456 176.117 0.155 0.000 1.008 195 I CA -0.591 60.776 61.300 0.111 0.000 1.104 195 I CB 1.816 39.883 38.000 0.111 0.000 1.264 195 I HN 0.522 nan 8.210 nan 0.000 0.438 196 I N 6.003 126.631 120.570 0.097 0.000 2.313 196 I HA 0.190 4.359 4.170 -0.001 0.000 0.286 196 I C 0.710 176.886 176.117 0.098 0.000 1.091 196 I CA -0.605 60.746 61.300 0.085 0.000 1.216 196 I CB 0.220 38.242 38.000 0.038 0.000 1.434 196 I HN 0.497 nan 8.210 nan 0.000 0.487 197 K N 4.564 125.070 120.400 0.176 0.000 2.436 197 K HA 0.260 4.580 4.320 -0.001 0.000 0.282 197 K C 1.160 177.810 176.600 0.082 0.000 1.044 197 K CA 1.042 57.413 56.287 0.140 0.000 1.028 197 K CB 0.323 32.972 32.500 0.248 0.000 0.919 197 K HN 0.875 nan 8.250 nan 0.000 0.474 198 G N 3.165 111.993 108.800 0.046 0.000 2.213 198 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.236 198 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.236 198 G C -0.199 174.713 174.900 0.020 0.000 0.991 198 G CA 0.016 45.133 45.100 0.029 0.000 0.629 198 G HN 0.590 nan 8.290 nan 0.000 0.517 199 L N 2.478 123.713 121.223 0.020 0.000 2.513 199 L HA 0.456 4.796 4.340 -0.001 0.000 0.272 199 L C 0.472 177.342 176.870 -0.000 0.000 1.187 199 L CA -0.016 54.829 54.840 0.009 0.000 0.895 199 L CB 0.327 42.390 42.059 0.007 0.000 1.147 199 L HN 0.271 nan 8.230 nan 0.000 0.483 200 E N 4.996 125.193 120.200 -0.006 0.000 2.227 200 E HA 0.211 4.560 4.350 -0.001 0.000 0.282 200 E C -0.798 175.784 176.600 -0.031 0.000 1.015 200 E CA -0.338 56.054 56.400 -0.013 0.000 0.823 200 E CB 0.957 30.651 29.700 -0.008 0.000 1.081 200 E HN 0.586 nan 8.360 nan 0.000 0.396 201 E N 2.879 123.062 120.200 -0.028 0.000 2.113 201 E HA 0.275 4.625 4.350 -0.001 0.000 0.273 201 E C -0.369 176.212 176.600 -0.032 0.000 0.924 201 E CA -0.646 55.731 56.400 -0.039 0.000 0.764 201 E CB 1.251 30.936 29.700 -0.024 0.000 1.104 201 E HN 0.241 nan 8.360 nan 0.000 0.406 202 I N 2.751 123.296 120.570 -0.041 0.000 2.342 202 I HA 0.125 4.294 4.170 -0.001 0.000 0.291 202 I C 0.619 176.717 176.117 -0.031 0.000 1.010 202 I CA -0.377 60.909 61.300 -0.024 0.000 1.308 202 I CB 1.052 39.044 38.000 -0.014 0.000 1.400 202 I HN 0.371 nan 8.210 nan 0.000 0.488 203 T N 6.137 120.653 114.554 -0.063 0.000 2.794 203 T HA 0.300 4.650 4.350 -0.001 0.000 0.296 203 T C 0.308 174.887 174.700 -0.201 0.000 0.949 203 T CA -0.253 61.744 62.100 -0.172 0.000 1.101 203 T CB 0.896 69.567 68.868 -0.327 0.000 0.905 203 T HN 0.281 nan 8.240 nan 0.000 0.516 204 V N 5.435 125.304 119.914 -0.076 0.000 2.288 204 V HA 0.162 4.282 4.120 -0.001 0.000 0.266 204 V C 0.683 176.840 176.094 0.106 0.000 1.048 204 V CA -0.522 61.836 62.300 0.095 0.000 0.842 204 V CB 0.169 32.185 31.823 0.323 0.000 1.064 204 V HN 0.928 nan 8.190 nan 0.000 0.472 205 H N 2.855 121.988 119.070 0.105 0.000 2.421 205 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 205 H C 0.879 176.207 175.328 -0.000 0.000 1.087 205 H CA 1.546 57.624 56.048 0.050 0.000 1.330 205 H CB 0.099 29.858 29.762 -0.006 0.000 1.388 205 H HN 0.833 nan 8.280 nan 0.000 0.526 206 N N -1.773 116.852 118.700 -0.125 0.000 3.046 206 N HA 0.048 4.788 4.740 -0.001 0.000 0.243 206 N C 0.133 175.019 175.510 -1.039 0.000 1.452 206 N CA -0.806 51.879 53.050 -0.608 0.000 0.882 206 N CB 1.084 39.439 38.487 -0.221 0.000 1.425 206 N HN 0.046 nan 8.380 nan 0.000 0.517 207 K N -1.254 118.423 120.400 -1.205 0.000 2.281 207 K HA -0.113 4.207 4.320 -0.001 0.000 0.203 207 K C -0.246 176.333 176.600 -0.035 0.000 1.046 207 K CA 1.478 57.422 56.287 -0.571 0.000 0.938 207 K CB -0.260 32.092 32.500 -0.246 0.000 0.737 207 K HN 0.460 nan 8.250 nan 0.000 0.458 208 D N 1.326 121.690 120.400 -0.060 0.000 2.352 208 D HA -0.029 4.611 4.640 -0.001 0.000 0.232 208 D C 0.665 177.003 176.300 0.063 0.000 1.055 208 D CA 0.611 54.661 54.000 0.084 0.000 0.891 208 D CB 0.361 41.190 40.800 0.048 0.000 0.897 208 D HN 0.508 nan 8.370 nan 0.000 0.529 209 E N -0.430 119.773 120.200 0.005 0.000 2.511 209 E HA 0.039 4.388 4.350 -0.001 0.000 0.209 209 E C 1.904 178.506 176.600 0.003 0.000 0.986 209 E CA -0.064 56.349 56.400 0.022 0.000 0.974 209 E CB 1.033 30.767 29.700 0.057 0.000 1.030 209 E HN 0.008 nan 8.360 nan 0.000 0.490 210 V N 0.975 120.881 119.914 -0.013 0.000 2.237 210 V HA -0.304 3.815 4.120 -0.001 0.000 0.245 210 V C 2.034 177.962 176.094 -0.277 0.000 1.046 210 V CA 1.945 64.194 62.300 -0.086 0.000 1.007 210 V CB -0.595 31.188 31.823 -0.067 0.000 0.638 210 V HN 0.353 nan 8.190 nan 0.000 0.445 211 Y N 0.254 120.110 120.300 -0.740 0.000 2.165 211 Y HA -0.354 4.196 4.550 -0.001 0.000 0.286 211 Y C 2.887 178.585 175.900 -0.336 0.000 1.155 211 Y CA 2.245 59.880 58.100 -0.775 0.000 1.164 211 Y CB -0.013 37.807 38.460 -1.066 0.000 0.978 211 Y HN 0.273 nan 8.280 nan 0.000 0.513 212 Q N 0.291 119.962 119.800 -0.214 0.000 2.135 212 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 212 Q C 2.099 177.993 176.000 -0.177 0.000 0.981 212 Q CA 2.109 57.798 55.803 -0.190 0.000 0.856 212 Q CB -0.227 28.471 28.738 -0.068 0.000 0.902 212 Q HN 0.645 nan 8.270 nan 0.000 0.425 213 I N 0.271 120.768 120.570 -0.122 0.000 2.252 213 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 213 I C 2.111 178.187 176.117 -0.069 0.000 1.102 213 I CA 0.873 62.138 61.300 -0.057 0.000 1.385 213 I CB -0.202 37.806 38.000 0.013 0.000 1.064 213 I HN 0.273 nan 8.210 nan 0.000 0.414 214 L N 0.257 121.400 121.223 -0.132 0.000 2.093 214 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 214 L C 2.456 179.198 176.870 -0.213 0.000 1.085 214 L CA 1.434 56.198 54.840 -0.127 0.000 0.755 214 L CB -0.650 41.293 42.059 -0.195 0.000 0.904 214 L HN 0.269 nan 8.230 nan 0.000 0.435 215 E N 0.136 120.101 120.200 -0.390 0.000 2.110 215 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 215 E C 2.071 178.561 176.600 -0.183 0.000 0.988 215 E CA 0.976 57.161 56.400 -0.359 0.000 0.804 215 E CB 0.028 29.445 29.700 -0.471 0.000 0.745 215 E HN 0.173 nan 8.360 nan 0.000 0.458 216 K N 0.723 121.038 120.400 -0.141 0.000 2.057 216 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 216 K C 1.976 178.543 176.600 -0.054 0.000 1.049 216 K CA 1.536 57.774 56.287 -0.082 0.000 0.931 216 K CB -0.744 31.721 32.500 -0.059 0.000 0.714 216 K HN 0.169 nan 8.250 nan 0.000 0.440 217 G N -0.251 108.529 108.800 -0.033 0.000 2.422 217 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 217 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 217 G C 1.605 176.501 174.900 -0.007 0.000 1.146 217 G CA 0.965 46.068 45.100 0.005 0.000 0.769 217 G HN 0.428 nan 8.290 nan 0.000 0.547 218 A N 1.153 123.953 122.820 -0.033 0.000 1.902 218 A HA 0.298 4.618 4.320 -0.001 0.000 0.217 218 A C 2.805 180.363 177.584 -0.044 0.000 1.181 218 A CA 2.162 54.179 52.037 -0.033 0.000 0.623 218 A CB -0.734 18.231 19.000 -0.057 0.000 0.818 218 A HN 0.733 nan 8.150 nan 0.000 0.443 219 A N -0.349 122.436 122.820 -0.059 0.000 1.902 219 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 219 A C 2.133 179.676 177.584 -0.068 0.000 1.181 219 A CA 1.947 53.947 52.037 -0.060 0.000 0.623 219 A CB -0.425 18.538 19.000 -0.061 0.000 0.818 219 A HN 0.521 nan 8.150 nan 0.000 0.443 220 K N -0.589 119.771 120.400 -0.065 0.000 2.148 220 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 220 K C 2.233 178.753 176.600 -0.134 0.000 1.050 220 K CA 1.020 57.256 56.287 -0.084 0.000 0.942 220 K CB -0.122 32.344 32.500 -0.056 0.000 0.724 220 K HN 0.407 nan 8.250 nan 0.000 0.446 221 R N -0.437 120.003 120.500 -0.100 0.000 2.115 221 R HA -0.068 4.271 4.340 -0.001 0.000 0.230 221 R C 2.053 178.248 176.300 -0.175 0.000 1.111 221 R CA 1.615 57.637 56.100 -0.130 0.000 0.976 221 R CB -0.174 30.130 30.300 0.007 0.000 0.870 221 R HN 0.209 nan 8.270 nan 0.000 0.445 222 T N -0.083 114.401 114.554 -0.117 0.000 2.788 222 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 222 T C 1.991 176.597 174.700 -0.157 0.000 1.044 222 T CA 1.918 63.953 62.100 -0.107 0.000 1.139 222 T CB -0.307 68.518 68.868 -0.071 0.000 0.867 222 T HN 0.518 nan 8.240 nan 0.000 0.454 223 T N 0.842 115.290 114.554 -0.176 0.000 2.821 223 T HA 0.090 4.440 4.350 -0.001 0.000 0.267 223 T C 2.264 176.781 174.700 -0.306 0.000 1.046 223 T CA 1.040 63.024 62.100 -0.193 0.000 1.139 223 T CB -0.521 68.253 68.868 -0.157 0.000 0.871 223 T HN 0.309 nan 8.240 nan 0.000 0.454 224 A N 1.892 124.431 122.820 -0.468 0.000 1.902 224 A HA 0.341 4.661 4.320 -0.001 0.000 0.217 224 A C 2.830 179.963 177.584 -0.751 0.000 1.181 224 A CA 1.833 53.373 52.037 -0.828 0.000 0.623 224 A CB -1.399 16.728 19.000 -1.454 0.000 0.818 224 A HN 0.789 nan 8.150 nan 0.000 0.443 225 A N -1.021 121.504 122.820 -0.491 0.000 1.972 225 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 225 A C 2.256 179.740 177.584 -0.166 0.000 1.169 225 A CA 2.207 54.114 52.037 -0.216 0.000 0.635 225 A CB -1.088 17.863 19.000 -0.082 0.000 0.810 225 A HN 0.435 nan 8.150 nan 0.000 0.446 226 T N 0.166 114.614 114.554 -0.178 0.000 2.857 226 T HA -0.012 4.338 4.350 -0.001 0.000 0.266 226 T C 1.648 176.266 174.700 -0.135 0.000 1.048 226 T CA 1.068 63.093 62.100 -0.126 0.000 1.139 226 T CB -0.121 68.680 68.868 -0.111 0.000 0.874 226 T HN 0.220 nan 8.240 nan 0.000 0.455 227 L N -0.317 120.785 121.223 -0.200 0.000 2.209 227 L HA 0.340 4.680 4.340 -0.001 0.000 0.207 227 L C 0.800 177.550 176.870 -0.199 0.000 1.094 227 L CA 1.085 55.812 54.840 -0.188 0.000 0.790 227 L CB -0.680 41.245 42.059 -0.223 0.000 0.932 227 L HN 0.352 nan 8.230 nan 0.000 0.447 228 M N 0.444 119.869 119.600 -0.292 0.000 2.243 228 M HA 0.274 4.754 4.480 -0.001 0.000 0.324 228 M C -0.409 175.814 176.300 -0.129 0.000 1.031 228 M CA -0.565 54.539 55.300 -0.326 0.000 0.949 228 M CB 1.782 33.870 32.600 -0.853 0.000 1.615 228 M HN -0.055 nan 8.290 nan 0.000 0.430 229 N N 2.294 121.022 118.700 0.046 0.000 2.454 229 N HA 0.166 4.906 4.740 -0.001 0.000 0.260 229 N C 0.533 176.156 175.510 0.187 0.000 1.218 229 N CA 0.502 53.620 53.050 0.113 0.000 0.904 229 N CB 0.669 39.233 38.487 0.128 0.000 1.065 229 N HN 0.950 nan 8.380 nan 0.000 0.462 230 A N 1.518 124.408 122.820 0.117 0.000 2.704 230 A HA -0.294 4.026 4.320 -0.001 0.000 0.299 230 A C 1.185 178.866 177.584 0.161 0.000 1.507 230 A CA 1.048 53.151 52.037 0.109 0.000 0.776 230 A CB -2.492 16.554 19.000 0.078 0.000 1.027 230 A HN 0.824 nan 8.150 nan 0.000 0.475 231 Y N 1.428 121.739 120.300 0.018 0.000 2.114 231 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 231 Y C 2.627 178.543 175.900 0.027 0.000 1.165 231 Y CA 3.188 61.278 58.100 -0.018 0.000 1.148 231 Y CB -0.282 38.040 38.460 -0.229 0.000 0.972 231 Y HN 0.948 nan 8.280 nan 0.000 0.504 232 S N -1.804 113.944 115.700 0.080 0.000 2.442 232 S HA -0.153 4.317 4.470 -0.001 0.000 0.236 232 S C 1.866 176.424 174.600 -0.070 0.000 1.007 232 S CA 1.423 59.628 58.200 0.008 0.000 0.965 232 S CB -0.507 62.728 63.200 0.058 0.000 0.773 232 S HN 0.402 nan 8.310 nan 0.000 0.504 233 S N 1.181 116.843 115.700 -0.063 0.000 2.475 233 S HA 0.265 4.735 4.470 -0.001 0.000 0.224 233 S C 1.815 176.325 174.600 -0.150 0.000 1.042 233 S CA -0.148 57.998 58.200 -0.090 0.000 0.935 233 S CB 0.008 63.175 63.200 -0.053 0.000 0.801 233 S HN 0.521 nan 8.310 nan 0.000 0.509 234 R N 1.672 122.090 120.500 -0.137 0.000 2.265 234 R HA 0.200 4.540 4.340 -0.001 0.000 0.194 234 R C 0.726 176.819 176.300 -0.345 0.000 0.931 234 R CA 0.196 56.169 56.100 -0.211 0.000 1.032 234 R CB 0.190 30.406 30.300 -0.140 0.000 0.980 234 R HN 0.359 nan 8.270 nan 0.000 0.497 235 S N 0.364 115.858 115.700 -0.343 0.000 2.652 235 S HA 0.234 4.703 4.470 -0.001 0.000 0.270 235 S C -0.257 174.101 174.600 -0.402 0.000 1.243 235 S CA -0.673 57.302 58.200 -0.374 0.000 0.999 235 S CB 1.099 63.859 63.200 -0.734 0.000 0.973 235 S HN 0.125 nan 8.310 nan 0.000 0.544 236 H N 0.758 119.814 119.070 -0.022 0.000 2.495 236 H HA 0.581 5.136 4.556 -0.001 0.000 0.348 236 H C -0.466 174.905 175.328 0.072 0.000 1.113 236 H CA -0.528 55.543 56.048 0.039 0.000 1.195 236 H CB 1.829 31.637 29.762 0.078 0.000 1.521 236 H HN 0.842 nan 8.280 nan 0.000 0.509 237 S N 1.557 117.375 115.700 0.197 0.000 2.500 237 S HA 0.535 5.005 4.470 -0.001 0.000 0.301 237 S C -0.537 174.167 174.600 0.173 0.000 1.092 237 S CA -0.815 57.492 58.200 0.178 0.000 1.030 237 S CB 1.785 65.081 63.200 0.159 0.000 1.031 237 S HN 0.262 nan 8.310 nan 0.000 0.483 238 V N 3.766 123.771 119.914 0.151 0.000 2.349 238 V HA 0.447 4.567 4.120 -0.001 0.000 0.284 238 V C -1.129 175.034 176.094 0.115 0.000 1.014 238 V CA -0.560 61.808 62.300 0.113 0.000 0.826 238 V CB 0.581 32.445 31.823 0.068 0.000 1.009 238 V HN 0.903 nan 8.190 nan 0.000 0.431 239 F N 4.051 124.013 119.950 0.019 0.000 2.391 239 F HA 0.615 5.142 4.527 -0.001 0.000 0.359 239 F C 0.552 176.353 175.800 0.003 0.000 1.122 239 F CA 0.116 58.128 58.000 0.019 0.000 1.120 239 F CB 1.211 40.223 39.000 0.021 0.000 1.142 239 F HN 0.429 nan 8.300 nan 0.000 0.483 240 S N 4.610 120.216 115.700 -0.157 0.000 2.472 240 S HA 0.730 5.200 4.470 -0.001 0.000 0.303 240 S C -0.956 173.614 174.600 -0.050 0.000 1.099 240 S CA -0.725 57.450 58.200 -0.041 0.000 1.077 240 S CB 1.819 64.978 63.200 -0.068 0.000 1.031 240 S HN 0.388 nan 8.310 nan 0.000 0.487 241 V N 2.937 122.893 119.914 0.069 0.000 2.487 241 V HA 0.552 4.672 4.120 -0.001 0.000 0.298 241 V C -0.238 175.868 176.094 0.020 0.000 1.028 241 V CA -0.560 61.788 62.300 0.081 0.000 0.860 241 V CB 1.930 33.851 31.823 0.164 0.000 0.991 241 V HN 0.906 nan 8.190 nan 0.000 0.427 242 T N 6.145 120.700 114.554 0.001 0.000 2.824 242 T HA 0.700 5.050 4.350 -0.001 0.000 0.282 242 T C -0.445 174.230 174.700 -0.041 0.000 0.993 242 T CA -0.205 61.870 62.100 -0.043 0.000 0.967 242 T CB 1.168 70.014 68.868 -0.038 0.000 0.960 242 T HN 0.422 nan 8.240 nan 0.000 0.441 243 I N 3.319 123.826 120.570 -0.106 0.000 2.418 243 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 243 I C -0.161 175.866 176.117 -0.150 0.000 1.008 243 I CA -0.908 60.359 61.300 -0.054 0.000 1.104 243 I CB 1.308 39.281 38.000 -0.045 0.000 1.264 243 I HN 0.492 nan 8.210 nan 0.000 0.438 244 H N 7.519 126.618 119.070 0.049 0.000 2.519 244 H HA 0.586 5.142 4.556 -0.001 0.000 0.316 244 H C -0.728 174.648 175.328 0.079 0.000 1.065 244 H CA -0.312 55.759 56.048 0.038 0.000 1.264 244 H CB 1.784 31.558 29.762 0.021 0.000 1.413 244 H HN 0.436 nan 8.280 nan 0.000 0.465 245 M N 2.461 122.140 119.600 0.131 0.000 2.530 245 M HA 0.323 4.803 4.480 -0.001 0.000 0.307 245 M C -0.338 176.017 176.300 0.092 0.000 1.161 245 M CA -0.630 54.744 55.300 0.124 0.000 0.903 245 M CB 3.025 35.658 32.600 0.055 0.000 1.711 245 M HN 0.293 nan 8.290 nan 0.000 0.451 246 K N 2.932 123.390 120.400 0.097 0.000 2.664 246 K HA 0.285 4.604 4.320 -0.001 0.000 0.234 246 K C -1.287 175.350 176.600 0.062 0.000 0.980 246 K CA -0.331 55.995 56.287 0.065 0.000 0.996 246 K CB 1.111 33.648 32.500 0.061 0.000 1.190 246 K HN 0.757 nan 8.250 nan 0.000 0.479 247 E N 1.853 122.078 120.200 0.041 0.000 2.216 247 E HA 0.282 4.631 4.350 -0.001 0.000 0.279 247 E C -1.002 175.614 176.600 0.027 0.000 0.997 247 E CA -0.846 55.574 56.400 0.034 0.000 0.817 247 E CB 1.681 31.391 29.700 0.017 0.000 1.096 247 E HN 0.132 nan 8.360 nan 0.000 0.393 248 T N 3.046 117.617 114.554 0.029 0.000 2.842 248 T HA 0.214 4.563 4.350 -0.001 0.000 0.308 248 T C 0.015 174.727 174.700 0.019 0.000 1.041 248 T CA -0.704 61.410 62.100 0.023 0.000 0.964 248 T CB 0.898 69.781 68.868 0.026 0.000 0.972 248 T HN 0.675 nan 8.240 nan 0.000 0.460 249 T N 0.640 115.202 114.554 0.014 0.000 2.734 249 T HA 0.147 4.497 4.350 -0.001 0.000 0.314 249 T C 1.869 176.577 174.700 0.012 0.000 1.057 249 T CA -0.600 61.507 62.100 0.011 0.000 1.047 249 T CB 0.125 68.998 68.868 0.008 0.000 0.991 249 T HN 0.627 nan 8.240 nan 0.000 0.540 250 I N -2.001 118.576 120.570 0.011 0.000 3.083 250 I HA 0.036 4.206 4.170 -0.001 0.000 0.273 250 I C 0.689 176.812 176.117 0.010 0.000 1.297 250 I CA 0.996 62.303 61.300 0.011 0.000 1.452 250 I CB -0.401 37.605 38.000 0.010 0.000 1.078 250 I HN 0.367 nan 8.210 nan 0.000 0.484 251 D N 1.502 121.907 120.400 0.009 0.000 2.349 251 D HA 0.182 4.822 4.640 -0.001 0.000 0.214 251 D C 1.760 178.065 176.300 0.008 0.000 1.063 251 D CA 0.968 54.973 54.000 0.008 0.000 0.847 251 D CB 0.826 41.630 40.800 0.007 0.000 0.933 251 D HN 0.591 nan 8.370 nan 0.000 0.513 252 G N 1.743 110.549 108.800 0.010 0.000 2.176 252 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.253 252 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.253 252 G C 0.237 175.143 174.900 0.009 0.000 0.979 252 G CA 0.151 45.257 45.100 0.010 0.000 0.641 252 G HN 0.413 nan 8.290 nan 0.000 0.530 253 E N 0.932 121.137 120.200 0.009 0.000 2.289 253 E HA 0.451 4.800 4.350 -0.001 0.000 0.278 253 E C -0.069 176.537 176.600 0.009 0.000 1.032 253 E CA -0.414 55.990 56.400 0.007 0.000 0.854 253 E CB 0.384 30.087 29.700 0.005 0.000 1.046 253 E HN 0.472 nan 8.360 nan 0.000 0.409 254 E N 4.356 124.561 120.200 0.009 0.000 2.174 254 E HA 0.307 4.657 4.350 -0.001 0.000 0.282 254 E C -0.783 175.822 176.600 0.008 0.000 0.992 254 E CA -0.476 55.931 56.400 0.011 0.000 0.803 254 E CB 1.301 31.009 29.700 0.013 0.000 1.090 254 E HN 0.436 nan 8.360 nan 0.000 0.396 255 L N 3.250 124.478 121.223 0.008 0.000 2.343 255 L HA 0.404 4.744 4.340 -0.001 0.000 0.278 255 L C -0.634 176.239 176.870 0.005 0.000 0.996 255 L CA -1.029 53.812 54.840 0.001 0.000 0.831 255 L CB 1.624 43.680 42.059 -0.005 0.000 1.232 255 L HN 0.244 nan 8.230 nan 0.000 0.413 256 V N 3.814 123.730 119.914 0.003 0.000 2.432 256 V HA 0.418 4.538 4.120 -0.001 0.000 0.275 256 V C 0.045 176.134 176.094 -0.008 0.000 1.043 256 V CA -0.425 61.882 62.300 0.012 0.000 0.925 256 V CB 1.413 33.247 31.823 0.019 0.000 0.985 256 V HN 0.702 nan 8.190 nan 0.000 0.466 257 K N 5.150 125.546 120.400 -0.007 0.000 2.477 257 K HA 0.741 5.061 4.320 -0.001 0.000 0.255 257 K C -1.468 175.096 176.600 -0.060 0.000 0.952 257 K CA -0.756 55.502 56.287 -0.048 0.000 0.826 257 K CB 2.960 35.422 32.500 -0.063 0.000 1.331 257 K HN 0.442 nan 8.250 nan 0.000 0.437 258 I N 1.127 121.628 120.570 -0.114 0.000 2.512 258 I HA 0.402 4.572 4.170 -0.001 0.000 0.287 258 I C -0.354 175.662 176.117 -0.168 0.000 1.069 258 I CA -0.704 60.477 61.300 -0.199 0.000 1.056 258 I CB 2.229 40.101 38.000 -0.212 0.000 1.229 258 I HN 0.727 nan 8.210 nan 0.000 0.429 259 G N 4.683 113.385 108.800 -0.163 0.000 2.482 259 G HA2 0.684 4.644 3.960 -0.001 0.000 0.317 259 G HA3 0.684 4.644 3.960 -0.001 0.000 0.317 259 G C -1.567 173.280 174.900 -0.088 0.000 1.241 259 G CA -0.535 44.509 45.100 -0.093 0.000 0.967 259 G HN 0.523 nan 8.290 nan 0.000 0.482 260 K N 0.706 121.079 120.400 -0.045 0.000 2.464 260 K HA 0.657 4.977 4.320 -0.001 0.000 0.253 260 K C -1.966 174.628 176.600 -0.009 0.000 0.933 260 K CA -0.825 55.441 56.287 -0.034 0.000 0.801 260 K CB 2.364 34.840 32.500 -0.040 0.000 1.271 260 K HN 0.368 nan 8.250 nan 0.000 0.430 261 L N 3.191 124.416 121.223 0.003 0.000 2.409 261 L HA 0.486 4.826 4.340 -0.001 0.000 0.272 261 L C -1.737 175.146 176.870 0.022 0.000 0.980 261 L CA -0.124 54.722 54.840 0.010 0.000 0.826 261 L CB 1.817 43.892 42.059 0.026 0.000 1.268 261 L HN 0.698 nan 8.230 nan 0.000 0.407 262 N N 5.556 124.244 118.700 -0.020 0.000 2.424 262 N HA 0.620 5.360 4.740 -0.001 0.000 0.271 262 N C -1.400 174.077 175.510 -0.055 0.000 0.985 262 N CA -0.529 52.501 53.050 -0.033 0.000 0.921 262 N CB 1.481 39.905 38.487 -0.104 0.000 1.149 262 N HN 0.479 nan 8.380 nan 0.000 0.492 263 L N 2.952 124.196 121.223 0.034 0.000 2.318 263 L HA 0.493 4.833 4.340 -0.001 0.000 0.277 263 L C -0.850 176.041 176.870 0.035 0.000 1.008 263 L CA -0.931 53.920 54.840 0.019 0.000 0.846 263 L CB 1.225 43.318 42.059 0.056 0.000 1.220 263 L HN 0.219 nan 8.230 nan 0.000 0.423 264 V N 1.493 121.383 119.914 -0.040 0.000 2.398 264 V HA 0.291 4.411 4.120 -0.001 0.000 0.286 264 V C -0.374 175.806 176.094 0.145 0.000 1.026 264 V CA -0.506 61.819 62.300 0.042 0.000 0.868 264 V CB 1.937 33.724 31.823 -0.061 0.000 0.982 264 V HN 0.572 nan 8.190 nan 0.000 0.443 265 D N 5.104 125.597 120.400 0.155 0.000 2.454 265 D HA 0.396 5.036 4.640 -0.001 0.000 0.225 265 D C -0.185 176.214 176.300 0.164 0.000 1.081 265 D CA -0.208 53.873 54.000 0.135 0.000 0.864 265 D CB 0.924 41.777 40.800 0.088 0.000 1.040 265 D HN 0.383 nan 8.370 nan 0.000 0.517 266 L N 1.721 123.068 121.223 0.207 0.000 2.466 266 L HA 0.419 4.759 4.340 -0.001 0.000 0.257 266 L C 1.224 178.093 176.870 -0.002 0.000 1.189 266 L CA -0.863 54.131 54.840 0.257 0.000 0.813 266 L CB 0.614 42.846 42.059 0.287 0.000 1.118 266 L HN 0.343 nan 8.230 nan 0.000 0.471 267 A N 0.999 123.695 122.820 -0.206 0.000 2.466 267 A HA 0.403 4.723 4.320 -0.001 0.000 0.238 267 A C 0.645 178.081 177.584 -0.246 0.000 1.074 267 A CA 0.119 51.931 52.037 -0.376 0.000 0.774 267 A CB -0.091 18.520 19.000 -0.648 0.000 1.015 267 A HN 0.817 nan 8.150 nan 0.000 0.498 268 G N 0.251 108.916 108.800 -0.225 0.000 2.353 268 G HA2 0.321 4.280 3.960 -0.001 0.000 0.239 268 G HA3 0.321 4.280 3.960 -0.001 0.000 0.239 268 G C 0.993 175.733 174.900 -0.266 0.000 1.295 268 G CA 0.368 45.330 45.100 -0.231 0.000 0.884 268 G HN 1.461 nan 8.290 nan 0.000 0.537 269 S N 0.762 116.233 115.700 -0.381 0.000 2.603 269 S HA 0.015 4.484 4.470 -0.001 0.000 0.220 269 S C 0.927 175.413 174.600 -0.190 0.000 0.967 269 S CA 0.187 58.162 58.200 -0.376 0.000 0.920 269 S CB -0.141 62.627 63.200 -0.719 0.000 0.773 269 S HN 0.799 nan 8.310 nan 0.000 0.529 270 E N 2.273 122.383 120.200 -0.149 0.000 2.415 270 E HA 0.082 4.432 4.350 -0.001 0.000 0.262 270 E C -0.546 176.020 176.600 -0.057 0.000 1.038 270 E CA -0.164 56.185 56.400 -0.085 0.000 0.921 270 E CB 0.263 29.920 29.700 -0.072 0.000 0.950 270 E HN 0.475 nan 8.360 nan 0.000 0.438 289 N N 3.800 122.486 118.700 -0.023 0.000 2.699 289 N HA 0.226 4.965 4.740 -0.001 0.000 0.232 289 N C 0.993 176.528 175.510 0.041 0.000 1.027 289 N CA -0.273 52.777 53.050 -0.000 0.000 0.920 289 N CB 0.922 39.415 38.487 0.009 0.000 1.148 289 N HN 0.500 nan 8.380 nan 0.000 0.509 290 Q N 1.173 120.989 119.800 0.028 0.000 2.135 290 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 290 Q C 1.247 177.268 176.000 0.034 0.000 0.981 290 Q CA 1.837 57.657 55.803 0.028 0.000 0.856 290 Q CB -0.058 28.690 28.738 0.017 0.000 0.902 290 Q HN 0.522 nan 8.270 nan 0.000 0.425 291 S N -0.423 115.304 115.700 0.045 0.000 2.368 291 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 291 S C 1.565 176.148 174.600 -0.028 0.000 1.029 291 S CA 0.946 59.123 58.200 -0.038 0.000 0.988 291 S CB -0.322 62.760 63.200 -0.197 0.000 0.838 291 S HN 0.389 nan 8.310 nan 0.000 0.462 292 L N 1.741 123.030 121.223 0.110 0.000 2.056 292 L HA 0.077 4.416 4.340 -0.001 0.000 0.207 292 L C 1.935 178.870 176.870 0.108 0.000 1.078 292 L CA 1.482 56.411 54.840 0.148 0.000 0.749 292 L CB -0.623 41.549 42.059 0.189 0.000 0.901 292 L HN 0.277 nan 8.230 nan 0.000 0.433 293 L N -1.359 119.912 121.223 0.080 0.000 2.046 293 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 293 L C 2.289 179.192 176.870 0.055 0.000 1.077 293 L CA 1.845 56.726 54.840 0.068 0.000 0.747 293 L CB -0.971 41.115 42.059 0.045 0.000 0.896 293 L HN 0.259 nan 8.230 nan 0.000 0.432 294 T N -0.023 114.552 114.554 0.035 0.000 2.821 294 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 294 T C 1.808 176.512 174.700 0.007 0.000 1.046 294 T CA 1.003 63.112 62.100 0.015 0.000 1.139 294 T CB -0.209 68.666 68.868 0.012 0.000 0.871 294 T HN 0.116 nan 8.240 nan 0.000 0.454 295 L N 1.745 122.982 121.223 0.023 0.000 2.042 295 L HA 0.036 4.376 4.340 -0.001 0.000 0.210 295 L C 2.515 179.402 176.870 0.028 0.000 1.076 295 L CA 2.078 56.928 54.840 0.017 0.000 0.749 295 L CB -1.183 40.894 42.059 0.031 0.000 0.893 295 L HN 0.281 nan 8.230 nan 0.000 0.432 296 G N -1.054 107.813 108.800 0.112 0.000 2.422 296 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 296 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 296 G C 1.746 176.624 174.900 -0.036 0.000 1.146 296 G CA 0.740 45.897 45.100 0.095 0.000 0.769 296 G HN 0.416 nan 8.290 nan 0.000 0.547 297 R N -0.380 120.109 120.500 -0.019 0.000 2.115 297 R HA 0.076 4.416 4.340 -0.001 0.000 0.226 297 R C 2.592 178.832 176.300 -0.100 0.000 1.100 297 R CA 0.676 56.747 56.100 -0.048 0.000 0.980 297 R CB -0.316 29.970 30.300 -0.025 0.000 0.875 297 R HN 0.278 nan 8.270 nan 0.000 0.445 298 V N 1.252 121.091 119.914 -0.125 0.000 2.307 298 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 298 V C 2.184 178.168 176.094 -0.184 0.000 1.045 298 V CA 1.657 63.830 62.300 -0.212 0.000 1.024 298 V CB -0.297 31.401 31.823 -0.208 0.000 0.651 298 V HN 0.258 nan 8.190 nan 0.000 0.449 299 I N -0.100 120.370 120.570 -0.167 0.000 2.208 299 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 299 I C 2.539 178.550 176.117 -0.176 0.000 1.097 299 I CA 1.921 63.104 61.300 -0.194 0.000 1.363 299 I CB -0.665 37.146 38.000 -0.315 0.000 1.051 299 I HN 0.322 nan 8.210 nan 0.000 0.413 300 T N 0.740 115.195 114.554 -0.165 0.000 2.708 300 T HA -0.178 4.172 4.350 -0.001 0.000 0.266 300 T C 2.049 176.690 174.700 -0.098 0.000 1.037 300 T CA 1.547 63.573 62.100 -0.124 0.000 1.146 300 T CB -0.335 68.476 68.868 -0.094 0.000 0.865 300 T HN 0.492 nan 8.240 nan 0.000 0.435 301 A N 0.931 123.689 122.820 -0.104 0.000 1.933 301 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 301 A C 2.295 179.824 177.584 -0.092 0.000 1.175 301 A CA 1.177 53.158 52.037 -0.093 0.000 0.628 301 A CB -0.767 18.161 19.000 -0.120 0.000 0.814 301 A HN 0.478 nan 8.150 nan 0.000 0.444 302 L N -0.775 120.383 121.223 -0.108 0.000 2.072 302 L HA -0.117 4.223 4.340 -0.001 0.000 0.205 302 L C 2.459 179.293 176.870 -0.060 0.000 1.079 302 L CA 0.900 55.694 54.840 -0.076 0.000 0.752 302 L CB -0.407 41.611 42.059 -0.068 0.000 0.906 302 L HN 0.238 nan 8.230 nan 0.000 0.436 303 V N -0.360 119.510 119.914 -0.074 0.000 2.548 303 V HA -0.201 3.919 4.120 -0.001 0.000 0.249 303 V C 1.915 177.980 176.094 -0.049 0.000 1.055 303 V CA 1.512 63.773 62.300 -0.064 0.000 1.065 303 V CB -0.432 31.343 31.823 -0.081 0.000 0.681 303 V HN 0.461 nan 8.190 nan 0.000 0.462 304 E N -0.408 119.763 120.200 -0.049 0.000 2.489 304 E HA 0.126 4.476 4.350 -0.001 0.000 0.193 304 E C 0.334 176.917 176.600 -0.029 0.000 1.057 304 E CA -0.270 56.109 56.400 -0.036 0.000 0.866 304 E CB 0.079 29.758 29.700 -0.035 0.000 0.916 304 E HN 0.426 nan 8.360 nan 0.000 0.500 305 R N 0.974 121.455 120.500 -0.032 0.000 3.416 305 R HA -0.119 4.220 4.340 -0.001 0.000 0.263 305 R C -0.622 175.669 176.300 -0.017 0.000 1.053 305 R CA 0.525 56.611 56.100 -0.022 0.000 0.705 305 R CB -2.485 27.806 30.300 -0.015 0.000 1.124 305 R HN 0.054 nan 8.270 nan 0.000 0.444 306 T N 1.486 116.027 114.554 -0.022 0.000 2.901 306 T HA 0.095 4.445 4.350 -0.001 0.000 0.301 306 T C -0.399 174.303 174.700 0.003 0.000 1.012 306 T CA -1.158 60.938 62.100 -0.007 0.000 1.135 306 T CB 1.088 69.953 68.868 -0.006 0.000 0.936 306 T HN 0.157 nan 8.240 nan 0.000 0.539 307 P HA -0.201 nan 4.420 nan 0.000 0.216 307 P C 0.392 177.725 177.300 0.055 0.000 1.154 307 P CA 1.352 64.475 63.100 0.037 0.000 0.865 307 P CB 0.050 31.777 31.700 0.046 0.000 0.789 308 H N 0.273 119.328 119.070 -0.024 0.000 2.488 308 H HA 0.359 4.915 4.556 -0.001 0.000 0.322 308 H C -1.130 174.149 175.328 -0.081 0.000 1.078 308 H CA -0.564 55.465 56.048 -0.031 0.000 1.260 308 H CB 1.075 30.823 29.762 -0.023 0.000 1.425 308 H HN -0.242 nan 8.280 nan 0.000 0.471 309 V N 8.829 128.434 119.914 -0.515 0.000 2.357 309 V HA 0.186 4.306 4.120 -0.001 0.000 0.284 309 V C -1.709 173.979 176.094 -0.676 0.000 1.018 309 V CA -1.511 60.467 62.300 -0.536 0.000 0.841 309 V CB 1.633 33.041 31.823 -0.691 0.000 0.991 309 V HN 0.751 nan 8.190 nan 0.000 0.437 310 P HA -0.010 nan 4.420 nan 0.000 0.277 310 P C 0.460 177.699 177.300 -0.101 0.000 1.617 310 P CA 0.145 63.190 63.100 -0.092 0.000 0.829 310 P CB -0.137 31.585 31.700 0.036 0.000 1.774 311 Y N 1.023 121.286 120.300 -0.061 0.000 2.151 311 Y HA -0.175 4.375 4.550 -0.001 0.000 0.284 311 Y C 2.557 178.452 175.900 -0.009 0.000 1.166 311 Y CA 1.520 59.600 58.100 -0.033 0.000 1.163 311 Y CB -0.990 37.444 38.460 -0.043 0.000 0.974 311 Y HN 0.061 nan 8.280 nan 0.000 0.511 312 R N 0.412 121.012 120.500 0.168 0.000 2.328 312 R HA -0.111 4.228 4.340 -0.001 0.000 0.207 312 R C 1.430 177.775 176.300 0.074 0.000 1.056 312 R CA 0.782 56.946 56.100 0.106 0.000 1.016 312 R CB -0.253 30.106 30.300 0.098 0.000 0.872 312 R HN 0.526 nan 8.270 nan 0.000 0.471 313 E N 0.378 120.620 120.200 0.070 0.000 2.511 313 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 313 E C 0.058 176.678 176.600 0.033 0.000 1.066 313 E CA 0.364 56.792 56.400 0.047 0.000 0.871 313 E CB 0.319 30.046 29.700 0.044 0.000 0.863 313 E HN 0.180 nan 8.360 nan 0.000 0.520 314 S N -1.306 114.415 115.700 0.035 0.000 2.547 314 S HA 0.276 4.746 4.470 -0.001 0.000 0.270 314 S C 0.218 174.830 174.600 0.020 0.000 1.150 314 S CA -0.997 57.215 58.200 0.020 0.000 0.850 314 S CB 1.871 65.076 63.200 0.009 0.000 1.118 314 S HN -0.116 nan 8.310 nan 0.000 0.461 315 K N 0.153 120.558 120.400 0.007 0.000 2.097 315 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 315 K C 1.800 178.407 176.600 0.011 0.000 1.050 315 K CA 1.233 57.523 56.287 0.006 0.000 0.938 315 K CB -0.481 32.020 32.500 0.002 0.000 0.718 315 K HN 0.503 nan 8.250 nan 0.000 0.442 316 L N 1.664 122.879 121.223 -0.014 0.000 2.017 316 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 316 L C 2.362 179.260 176.870 0.046 0.000 1.073 316 L CA 2.222 57.049 54.840 -0.021 0.000 0.745 316 L CB -0.944 41.011 42.059 -0.174 0.000 0.894 316 L HN 0.283 nan 8.230 nan 0.000 0.432 317 T N -3.620 110.969 114.554 0.058 0.000 2.995 317 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 317 T C 2.004 176.791 174.700 0.145 0.000 1.091 317 T CA 0.896 63.079 62.100 0.138 0.000 1.128 317 T CB -0.398 68.561 68.868 0.151 0.000 0.891 317 T HN 0.363 nan 8.240 nan 0.000 0.492 318 R N 0.359 120.910 120.500 0.084 0.000 2.075 318 R HA 0.274 4.614 4.340 -0.001 0.000 0.226 318 R C 2.447 178.755 176.300 0.013 0.000 1.114 318 R CA 1.126 57.254 56.100 0.046 0.000 0.972 318 R CB -0.368 29.951 30.300 0.033 0.000 0.869 318 R HN 0.403 nan 8.270 nan 0.000 0.437 319 I N 0.778 121.364 120.570 0.026 0.000 2.315 319 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 319 I C 1.433 177.564 176.117 0.022 0.000 1.117 319 I CA 1.260 62.573 61.300 0.020 0.000 1.404 319 I CB 0.066 38.084 38.000 0.029 0.000 1.071 319 I HN 0.116 nan 8.210 nan 0.000 0.419 320 L N 0.355 121.613 121.223 0.058 0.000 2.872 320 L HA 0.127 4.467 4.340 -0.001 0.000 0.245 320 L C 1.949 178.861 176.870 0.070 0.000 1.211 320 L CA -0.037 54.855 54.840 0.085 0.000 1.013 320 L CB -0.140 42.037 42.059 0.197 0.000 1.326 320 L HN 0.257 nan 8.230 nan 0.000 0.525 321 Q N 0.993 120.771 119.800 -0.037 0.000 2.112 321 Q HA -0.299 4.041 4.340 -0.001 0.000 0.206 321 Q C 1.501 177.367 176.000 -0.223 0.000 0.987 321 Q CA 2.347 57.995 55.803 -0.258 0.000 0.858 321 Q CB 0.123 28.558 28.738 -0.504 0.000 0.905 321 Q HN 0.460 nan 8.270 nan 0.000 0.420 322 D N -1.011 119.317 120.400 -0.121 0.000 2.348 322 D HA -0.031 4.609 4.640 -0.001 0.000 0.216 322 D C 1.157 177.460 176.300 0.005 0.000 0.970 322 D CA 0.843 54.801 54.000 -0.069 0.000 0.889 322 D CB 0.096 40.866 40.800 -0.050 0.000 0.912 322 D HN 0.165 nan 8.370 nan 0.000 0.524 323 S N -0.903 114.831 115.700 0.056 0.000 2.528 323 S HA 0.170 4.639 4.470 -0.001 0.000 0.219 323 S C 0.632 175.344 174.600 0.186 0.000 0.985 323 S CA -0.002 58.272 58.200 0.122 0.000 0.914 323 S CB 0.362 63.655 63.200 0.155 0.000 0.776 323 S HN 0.231 nan 8.310 nan 0.000 0.526 324 L N 1.458 122.786 121.223 0.174 0.000 2.387 324 L HA 0.514 4.854 4.340 -0.001 0.000 0.259 324 L C 0.941 177.931 176.870 0.200 0.000 1.050 324 L CA -0.504 54.457 54.840 0.202 0.000 0.922 324 L CB 0.669 42.895 42.059 0.279 0.000 1.280 324 L HN 0.274 nan 8.230 nan 0.000 0.449 325 G N 1.246 110.119 108.800 0.121 0.000 2.141 325 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.242 325 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.242 325 G C 0.375 175.315 174.900 0.067 0.000 0.982 325 G CA -0.022 45.138 45.100 0.101 0.000 0.662 325 G HN 0.780 nan 8.290 nan 0.000 0.527 326 G N -1.004 107.822 108.800 0.043 0.000 2.890 326 G HA2 0.586 4.546 3.960 -0.001 0.000 0.189 326 G HA3 0.586 4.546 3.960 -0.001 0.000 0.189 326 G C 0.645 175.555 174.900 0.016 0.000 1.342 326 G CA -0.418 44.687 45.100 0.008 0.000 1.026 326 G HN 0.315 nan 8.290 nan 0.000 0.579 327 R N -0.502 120.005 120.500 0.012 0.000 2.391 327 R HA 0.208 4.548 4.340 -0.001 0.000 0.249 327 R C -0.105 176.218 176.300 0.039 0.000 0.957 327 R CA 0.074 56.191 56.100 0.028 0.000 1.093 327 R CB 0.219 30.537 30.300 0.031 0.000 1.156 327 R HN 0.227 nan 8.270 nan 0.000 0.526 328 T N 0.982 115.553 114.554 0.028 0.000 2.867 328 T HA 0.215 4.564 4.350 -0.001 0.000 0.282 328 T C -0.225 174.485 174.700 0.017 0.000 1.000 328 T CA -0.616 61.501 62.100 0.028 0.000 1.042 328 T CB 1.935 70.816 68.868 0.021 0.000 0.973 328 T HN 0.138 nan 8.240 nan 0.000 0.465 329 R N 2.319 122.817 120.500 -0.003 0.000 2.248 329 R HA 0.339 4.679 4.340 -0.001 0.000 0.328 329 R C -0.768 175.535 176.300 0.005 0.000 1.067 329 R CA -0.029 56.058 56.100 -0.022 0.000 0.924 329 R CB 0.095 30.352 30.300 -0.071 0.000 1.013 329 R HN 0.564 nan 8.270 nan 0.000 0.454 330 T N 2.524 117.100 114.554 0.037 0.000 2.856 330 T HA 0.411 4.761 4.350 -0.001 0.000 0.283 330 T C -0.896 173.862 174.700 0.097 0.000 1.008 330 T CA -0.540 61.611 62.100 0.084 0.000 0.997 330 T CB 1.827 70.797 68.868 0.171 0.000 0.992 330 T HN 0.519 nan 8.240 nan 0.000 0.454 331 S N 1.778 117.549 115.700 0.119 0.000 2.548 331 S HA 0.694 5.164 4.470 -0.001 0.000 0.286 331 S C -0.851 173.872 174.600 0.205 0.000 1.098 331 S CA -0.734 57.539 58.200 0.121 0.000 0.930 331 S CB 1.147 64.388 63.200 0.069 0.000 1.070 331 S HN 0.559 nan 8.310 nan 0.000 0.480 332 I N 2.343 123.023 120.570 0.182 0.000 2.466 332 I HA 0.452 4.622 4.170 -0.001 0.000 0.289 332 I C -1.068 175.137 176.117 0.146 0.000 1.026 332 I CA -0.535 60.893 61.300 0.214 0.000 1.078 332 I CB 1.558 39.651 38.000 0.155 0.000 1.249 332 I HN 0.466 nan 8.210 nan 0.000 0.429 333 I N 5.865 126.529 120.570 0.157 0.000 2.330 333 I HA 0.420 4.590 4.170 -0.001 0.000 0.286 333 I C 0.329 176.510 176.117 0.107 0.000 1.025 333 I CA -0.383 60.981 61.300 0.107 0.000 1.197 333 I CB 1.419 39.475 38.000 0.094 0.000 1.358 333 I HN 0.583 nan 8.210 nan 0.000 0.467 334 A N 4.948 127.794 122.820 0.044 0.000 2.276 334 A HA 0.593 4.913 4.320 -0.001 0.000 0.300 334 A C 0.352 177.937 177.584 0.001 0.000 1.235 334 A CA -0.408 51.662 52.037 0.056 0.000 0.867 334 A CB 0.234 19.219 19.000 -0.025 0.000 1.137 334 A HN 0.699 nan 8.150 nan 0.000 0.527 335 T N 0.972 115.541 114.554 0.025 0.000 2.837 335 T HA 0.684 5.034 4.350 -0.001 0.000 0.285 335 T C -0.005 174.674 174.700 -0.035 0.000 0.984 335 T CA -0.430 61.665 62.100 -0.008 0.000 1.049 335 T CB 0.538 69.407 68.868 0.001 0.000 0.947 335 T HN 0.920 nan 8.240 nan 0.000 0.472 336 I N -0.990 119.550 120.570 -0.050 0.000 3.145 336 I HA 0.830 5.000 4.170 -0.001 0.000 0.313 336 I C -0.454 175.618 176.117 -0.075 0.000 1.122 336 I CA -1.212 60.053 61.300 -0.060 0.000 0.987 336 I CB 2.276 40.238 38.000 -0.063 0.000 1.236 336 I HN 0.667 nan 8.210 nan 0.000 0.453 337 S N 1.898 117.554 115.700 -0.073 0.000 2.549 337 S HA 0.636 5.106 4.470 -0.001 0.000 0.297 337 S C -2.007 172.523 174.600 -0.117 0.000 1.115 337 S CA -1.583 56.559 58.200 -0.097 0.000 1.059 337 S CB 1.571 64.737 63.200 -0.056 0.000 1.046 337 S HN 0.687 nan 8.310 nan 0.000 0.506 338 P HA 0.248 nan 4.420 nan 0.000 0.261 338 P C 0.036 177.291 177.300 -0.075 0.000 1.268 338 P CA 0.014 62.952 63.100 -0.269 0.000 0.833 338 P CB -0.030 31.282 31.700 -0.646 0.000 1.231 339 A N 1.073 123.918 122.820 0.043 0.000 2.401 339 A HA 0.311 4.631 4.320 -0.001 0.000 0.259 339 A C 1.684 179.352 177.584 0.140 0.000 1.103 339 A CA 0.168 52.349 52.037 0.241 0.000 0.789 339 A CB 0.216 19.355 19.000 0.231 0.000 1.035 339 A HN 0.198 nan 8.150 nan 0.000 0.491 340 S N 2.459 118.250 115.700 0.152 0.000 2.419 340 S HA -0.194 4.276 4.470 -0.001 0.000 0.235 340 S C 1.633 176.275 174.600 0.070 0.000 1.019 340 S CA 1.409 59.670 58.200 0.101 0.000 0.982 340 S CB -0.558 62.701 63.200 0.098 0.000 0.789 340 S HN 0.837 nan 8.310 nan 0.000 0.490 341 L N 2.287 123.550 121.223 0.066 0.000 2.191 341 L HA 0.082 4.422 4.340 -0.001 0.000 0.212 341 L C 1.056 177.947 176.870 0.035 0.000 1.103 341 L CA 1.530 56.396 54.840 0.044 0.000 0.769 341 L CB -0.636 41.446 42.059 0.039 0.000 0.908 341 L HN 0.257 nan 8.230 nan 0.000 0.438 342 N N -0.594 118.129 118.700 0.038 0.000 2.276 342 N HA 0.002 4.741 4.740 -0.001 0.000 0.212 342 N C 1.533 177.058 175.510 0.024 0.000 1.127 342 N CA 0.156 53.220 53.050 0.022 0.000 0.834 342 N CB 0.304 38.798 38.487 0.010 0.000 1.014 342 N HN 0.251 nan 8.380 nan 0.000 0.491 343 L N 1.840 123.085 121.223 0.036 0.000 1.978 343 L HA -0.223 4.116 4.340 -0.001 0.000 0.218 343 L C 1.954 178.848 176.870 0.039 0.000 1.075 343 L CA 2.037 56.902 54.840 0.042 0.000 0.767 343 L CB -0.395 41.694 42.059 0.049 0.000 0.890 343 L HN 0.027 nan 8.230 nan 0.000 0.434 344 E N -0.242 119.979 120.200 0.035 0.000 2.085 344 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 344 E C 2.141 178.759 176.600 0.030 0.000 0.994 344 E CA 1.450 57.871 56.400 0.035 0.000 0.801 344 E CB -0.381 29.337 29.700 0.029 0.000 0.743 344 E HN 0.619 nan 8.360 nan 0.000 0.453 345 E N 0.146 120.356 120.200 0.017 0.000 2.152 345 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 345 E C 2.128 178.732 176.600 0.006 0.000 0.983 345 E CA 0.761 57.164 56.400 0.006 0.000 0.818 345 E CB -0.352 29.339 29.700 -0.015 0.000 0.758 345 E HN 0.212 nan 8.360 nan 0.000 0.467 346 T N 1.873 116.431 114.554 0.006 0.000 2.708 346 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 346 T C 2.100 176.796 174.700 -0.007 0.000 1.037 346 T CA 0.746 62.843 62.100 -0.005 0.000 1.146 346 T CB -0.185 68.683 68.868 0.000 0.000 0.865 346 T HN 0.090 nan 8.240 nan 0.000 0.435 347 L N 0.737 121.973 121.223 0.022 0.000 2.083 347 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 347 L C 2.868 179.758 176.870 0.034 0.000 1.083 347 L CA 1.052 55.913 54.840 0.035 0.000 0.752 347 L CB -0.614 41.501 42.059 0.093 0.000 0.899 347 L HN 0.286 nan 8.230 nan 0.000 0.433 348 S N -0.762 114.971 115.700 0.056 0.000 2.368 348 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 348 S C 1.998 176.674 174.600 0.126 0.000 1.030 348 S CA 2.084 60.338 58.200 0.091 0.000 0.999 348 S CB -0.171 63.076 63.200 0.078 0.000 0.844 348 S HN 0.422 nan 8.310 nan 0.000 0.459 349 T N 2.735 117.349 114.554 0.100 0.000 2.708 349 T HA 0.033 4.382 4.350 -0.001 0.000 0.266 349 T C 1.747 176.506 174.700 0.099 0.000 1.037 349 T CA 1.473 63.672 62.100 0.164 0.000 1.146 349 T CB -0.395 68.537 68.868 0.106 0.000 0.865 349 T HN 0.322 nan 8.240 nan 0.000 0.435 350 L N 0.755 121.952 121.223 -0.043 0.000 2.046 350 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 350 L C 2.905 179.753 176.870 -0.036 0.000 1.077 350 L CA 1.105 55.852 54.840 -0.155 0.000 0.747 350 L CB -0.515 41.146 42.059 -0.663 0.000 0.896 350 L HN 0.157 nan 8.230 nan 0.000 0.432 351 E N -0.459 119.735 120.200 -0.010 0.000 2.077 351 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 351 E C 2.017 178.725 176.600 0.181 0.000 0.989 351 E CA 1.408 57.895 56.400 0.145 0.000 0.800 351 E CB -0.386 29.405 29.700 0.151 0.000 0.746 351 E HN 0.478 nan 8.360 nan 0.000 0.452 352 Y N 1.322 121.635 120.300 0.022 0.000 2.145 352 Y HA -0.183 4.367 4.550 -0.001 0.000 0.286 352 Y C 2.288 178.131 175.900 -0.094 0.000 1.145 352 Y CA 1.691 59.751 58.100 -0.067 0.000 1.148 352 Y CB -0.389 37.981 38.460 -0.151 0.000 0.981 352 Y HN 0.009 nan 8.280 nan 0.000 0.507 353 A N -0.697 122.262 122.820 0.232 0.000 1.930 353 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 353 A C 2.269 180.032 177.584 0.299 0.000 1.175 353 A CA 1.719 53.881 52.037 0.208 0.000 0.627 353 A CB -1.254 17.850 19.000 0.174 0.000 0.815 353 A HN 0.709 nan 8.150 nan 0.000 0.443 354 H N -0.262 118.980 119.070 0.287 0.000 2.387 354 H HA -0.066 4.490 4.556 -0.001 0.000 0.299 354 H C 2.255 177.584 175.328 0.001 0.000 1.090 354 H CA 1.747 57.856 56.048 0.102 0.000 1.332 354 H CB -0.066 29.724 29.762 0.047 0.000 1.386 354 H HN 0.528 nan 8.280 nan 0.000 0.516 355 R N 0.213 120.765 120.500 0.086 0.000 2.092 355 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 355 R C 2.381 178.611 176.300 -0.117 0.000 1.119 355 R CA 1.016 57.099 56.100 -0.028 0.000 0.970 355 R CB -0.182 30.060 30.300 -0.096 0.000 0.864 355 R HN 0.269 nan 8.270 nan 0.000 0.440 356 A N 1.120 123.848 122.820 -0.154 0.000 2.125 356 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 356 A C 1.742 179.273 177.584 -0.089 0.000 1.156 356 A CA 1.237 53.182 52.037 -0.153 0.000 0.671 356 A CB -0.256 18.647 19.000 -0.161 0.000 0.794 356 A HN 0.343 nan 8.150 nan 0.000 0.459 357 K N -0.157 120.187 120.400 -0.093 0.000 2.211 357 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 357 K C 0.746 177.295 176.600 -0.086 0.000 1.047 357 K CA 1.515 57.744 56.287 -0.096 0.000 0.935 357 K CB -0.228 32.155 32.500 -0.196 0.000 0.728 357 K HN 0.517 nan 8.250 nan 0.000 0.452 358 N N 0.482 119.129 118.700 -0.088 0.000 2.449 358 N HA 0.081 4.821 4.740 -0.001 0.000 0.191 358 N C -0.219 175.262 175.510 -0.050 0.000 1.161 358 N CA 0.290 53.300 53.050 -0.066 0.000 0.863 358 N CB 0.147 38.597 38.487 -0.061 0.000 0.980 358 N HN 0.100 nan 8.380 nan 0.000 0.458 359 I N 1.388 121.930 120.570 -0.048 0.000 2.416 359 I HA 0.059 4.229 4.170 -0.001 0.000 0.288 359 I C -0.198 175.911 176.117 -0.012 0.000 1.051 359 I CA -0.431 60.851 61.300 -0.030 0.000 1.375 359 I CB 0.802 38.785 38.000 -0.028 0.000 1.407 359 I HN 0.040 nan 8.210 nan 0.000 0.516 360 L N 7.592 128.812 121.223 -0.006 0.000 2.282 360 L HA 0.505 4.845 4.340 -0.001 0.000 0.288 360 L C -0.818 176.059 176.870 0.012 0.000 1.033 360 L CA -0.020 54.819 54.840 -0.001 0.000 0.807 360 L CB 0.931 42.988 42.059 -0.004 0.000 1.209 360 L HN 0.604 nan 8.230 nan 0.000 0.423 361 N N 3.727 122.433 118.700 0.011 0.000 2.402 361 N HA 0.513 5.253 4.740 -0.001 0.000 0.294 361 N C -1.045 174.468 175.510 0.006 0.000 1.203 361 N CA -0.539 52.521 53.050 0.017 0.000 0.838 361 N CB 1.491 39.991 38.487 0.022 0.000 1.306 361 N HN 0.371 nan 8.380 nan 0.000 0.510 362 K N 0.855 121.261 120.400 0.010 0.000 2.753 362 K HA 0.352 4.672 4.320 -0.001 0.000 0.185 362 K C -2.661 173.951 176.600 0.020 0.000 1.071 362 K CA -1.359 54.934 56.287 0.010 0.000 0.999 362 K CB 1.430 33.939 32.500 0.015 0.000 1.244 362 K HN 0.324 nan 8.250 nan 0.000 0.594 363 P HA -0.087 nan 4.420 nan 0.000 0.264 363 P C -0.840 176.535 177.300 0.124 0.000 1.183 363 P CA 0.468 63.577 63.100 0.015 0.000 0.763 363 P CB 0.540 32.159 31.700 -0.135 0.000 0.807 364 E N 1.897 122.257 120.200 0.267 0.000 2.343 364 E HA 0.325 4.675 4.350 -0.001 0.000 0.278 364 E C -0.796 175.930 176.600 0.210 0.000 0.910 364 E CA -1.085 55.493 56.400 0.296 0.000 0.757 364 E CB 1.707 31.478 29.700 0.117 0.000 1.218 364 E HN 0.211 nan 8.360 nan 0.000 0.435 365 V N 2.035 121.877 119.914 -0.120 0.000 2.901 365 V HA 0.165 4.285 4.120 -0.001 0.000 0.307 365 V C 0.485 176.460 176.094 -0.199 0.000 1.084 365 V CA -0.433 61.559 62.300 -0.512 0.000 1.184 365 V CB 0.378 31.875 31.823 -0.543 0.000 0.941 365 V HN 0.627 nan 8.190 nan 0.000 0.493 366 N N 0.000 118.588 118.700 -0.187 0.000 1.763 366 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 366 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 366 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667