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 2g1q_1_B DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.506 175.510 -0.006 0.000 1.280 18 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 18 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 19 I N 2.468 123.037 120.570 -0.001 0.000 2.496 19 I HA 0.082 4.253 4.170 0.002 0.000 0.285 19 I C 0.472 176.610 176.117 0.034 0.000 1.080 19 I CA 0.021 61.335 61.300 0.023 0.000 1.404 19 I CB 1.130 39.145 38.000 0.024 0.000 1.403 19 I HN 0.319 nan 8.210 nan 0.000 0.539 20 Q N 5.882 125.714 119.800 0.053 0.000 2.304 20 Q HA 0.327 4.668 4.340 0.002 0.000 0.260 20 Q C -1.494 174.562 176.000 0.095 0.000 0.965 20 Q CA -0.292 55.551 55.803 0.067 0.000 0.898 20 Q CB 1.056 29.833 28.738 0.065 0.000 1.196 20 Q HN 0.476 nan 8.270 nan 0.000 0.402 21 V N 5.816 125.801 119.914 0.119 0.000 2.482 21 V HA 0.382 4.503 4.120 0.002 0.000 0.295 21 V C -0.271 175.907 176.094 0.140 0.000 1.026 21 V CA -0.739 61.649 62.300 0.147 0.000 0.856 21 V CB 1.348 33.304 31.823 0.222 0.000 1.001 21 V HN 0.680 nan 8.190 nan 0.000 0.424 22 V N 3.512 123.457 119.914 0.052 0.000 2.994 22 V HA 0.914 5.035 4.120 0.002 0.000 0.318 22 V C -0.598 175.398 176.094 -0.163 0.000 1.085 22 V CA -0.726 61.571 62.300 -0.005 0.000 0.998 22 V CB 2.244 34.164 31.823 0.160 0.000 1.063 22 V HN 0.455 nan 8.190 nan 0.000 0.447 23 V N 2.867 122.652 119.914 -0.214 0.000 2.656 23 V HA 0.684 4.805 4.120 0.002 0.000 0.307 23 V C -0.205 175.898 176.094 0.015 0.000 1.051 23 V CA -0.648 61.504 62.300 -0.247 0.000 0.893 23 V CB 1.812 33.329 31.823 -0.511 0.000 0.999 23 V HN 1.080 nan 8.190 nan 0.000 0.426 24 R N 2.843 123.368 120.500 0.042 0.000 2.532 24 R HA 0.617 4.958 4.340 0.002 0.000 0.297 24 R C -1.341 174.972 176.300 0.021 0.000 0.984 24 R CA -0.314 55.852 56.100 0.110 0.000 0.884 24 R CB 1.569 31.939 30.300 0.117 0.000 1.182 24 R HN 0.798 nan 8.270 nan 0.000 0.442 25 C N 5.301 124.607 119.300 0.011 0.000 2.341 25 C HA 0.566 5.027 4.460 0.002 0.000 0.338 25 C C 0.343 175.279 174.990 -0.090 0.000 1.257 25 C CA -0.672 58.314 59.018 -0.053 0.000 1.883 25 C CB 0.360 28.064 27.740 -0.061 0.000 2.334 25 C HN 1.000 nan 8.230 nan 0.000 0.524 26 R N 6.681 127.096 120.500 -0.142 0.000 2.543 26 R HA 0.724 5.065 4.340 0.002 0.000 0.268 26 R C -2.574 173.576 176.300 -0.250 0.000 1.067 26 R CA -0.963 55.021 56.100 -0.193 0.000 1.142 26 R CB 0.192 30.368 30.300 -0.206 0.000 1.110 26 R HN 0.538 nan 8.270 nan 0.000 0.549 27 P HA 0.163 nan 4.420 nan 0.000 0.281 27 P C -0.926 176.229 177.300 -0.240 0.000 1.281 27 P CA -0.635 62.321 63.100 -0.240 0.000 0.811 27 P CB 0.584 32.210 31.700 -0.122 0.000 1.154 28 F N 0.637 120.551 119.950 -0.060 0.000 2.443 28 F HA 0.094 4.622 4.527 0.002 0.000 0.353 28 F C 1.755 177.517 175.800 -0.063 0.000 1.101 28 F CA -0.168 57.795 58.000 -0.060 0.000 1.226 28 F CB 0.150 39.118 39.000 -0.053 0.000 1.140 28 F HN 0.347 nan 8.300 nan 0.000 0.557 29 N N 2.601 121.386 118.700 0.142 0.000 2.294 29 N HA -0.007 4.734 4.740 0.002 0.000 0.275 29 N C 0.904 176.443 175.510 0.049 0.000 1.291 29 N CA -0.549 52.533 53.050 0.053 0.000 0.933 29 N CB 0.146 38.646 38.487 0.022 0.000 1.096 29 N HN 0.550 nan 8.380 nan 0.000 0.525 30 L N -1.344 119.891 121.223 0.020 0.000 2.056 30 L HA -0.003 4.338 4.340 0.002 0.000 0.207 30 L C 1.984 178.852 176.870 -0.003 0.000 1.078 30 L CA 2.171 57.017 54.840 0.009 0.000 0.749 30 L CB -1.678 40.384 42.059 0.006 0.000 0.901 30 L HN 0.751 nan 8.230 nan 0.000 0.433 31 A N -0.148 122.671 122.820 -0.002 0.000 1.933 31 A HA -0.223 4.098 4.320 0.002 0.000 0.218 31 A C 2.042 179.603 177.584 -0.038 0.000 1.175 31 A CA 1.683 53.711 52.037 -0.015 0.000 0.628 31 A CB -0.414 18.581 19.000 -0.008 0.000 0.814 31 A HN 0.611 nan 8.150 nan 0.000 0.444 32 E N -1.094 119.087 120.200 -0.033 0.000 2.158 32 E HA -0.095 4.256 4.350 0.002 0.000 0.191 32 E C 2.288 178.762 176.600 -0.210 0.000 0.982 32 E CA 0.391 56.721 56.400 -0.115 0.000 0.823 32 E CB -0.090 29.603 29.700 -0.012 0.000 0.766 32 E HN 0.366 nan 8.360 nan 0.000 0.468 33 R N 1.841 122.277 120.500 -0.108 0.000 2.066 33 R HA -0.109 4.232 4.340 0.002 0.000 0.232 33 R C 2.026 178.267 176.300 -0.097 0.000 1.131 33 R CA 1.487 57.525 56.100 -0.104 0.000 0.955 33 R CB -0.150 30.136 30.300 -0.022 0.000 0.851 33 R HN 0.032 nan 8.270 nan 0.000 0.432 34 K N -0.138 120.222 120.400 -0.067 0.000 2.057 34 K HA -0.040 4.281 4.320 0.002 0.000 0.206 34 K C 1.645 178.203 176.600 -0.071 0.000 1.050 34 K CA 1.368 57.622 56.287 -0.054 0.000 0.935 34 K CB -0.120 32.359 32.500 -0.036 0.000 0.715 34 K HN 0.187 nan 8.250 nan 0.000 0.439 35 A N 0.609 123.374 122.820 -0.092 0.000 2.239 35 A HA -0.001 4.320 4.320 0.002 0.000 0.209 35 A C 0.624 178.124 177.584 -0.140 0.000 1.171 35 A CA 0.864 52.840 52.037 -0.101 0.000 0.768 35 A CB -0.385 18.552 19.000 -0.105 0.000 0.790 35 A HN 0.369 nan 8.150 nan 0.000 0.478 36 S N -1.572 114.029 115.700 -0.166 0.000 3.386 36 S HA -0.075 4.396 4.470 0.002 0.000 0.403 36 S C 0.259 174.691 174.600 -0.280 0.000 0.893 36 S CA 0.249 58.335 58.200 -0.190 0.000 1.336 36 S CB -1.721 61.418 63.200 -0.101 0.000 0.925 36 S HN 1.767 nan 8.310 nan 0.000 0.589 37 A N 3.641 126.144 122.820 -0.529 0.000 2.316 37 A HA 0.653 4.974 4.320 0.002 0.000 0.284 37 A C -0.051 177.126 177.584 -0.679 0.000 1.115 37 A CA -0.251 51.342 52.037 -0.740 0.000 0.812 37 A CB 0.259 18.676 19.000 -0.972 0.000 1.064 37 A HN 1.076 nan 8.150 nan 0.000 0.489 38 H N 0.239 119.193 119.070 -0.193 0.000 2.604 38 H HA 0.560 5.117 4.556 0.002 0.000 0.306 38 H C 0.082 175.527 175.328 0.194 0.000 1.075 38 H CA -0.149 55.892 56.048 -0.011 0.000 1.357 38 H CB 0.879 30.644 29.762 0.006 0.000 1.426 38 H HN 0.353 nan 8.280 nan 0.000 0.470 39 S N 3.356 119.304 115.700 0.413 0.000 2.488 39 S HA 0.077 4.548 4.470 0.002 0.000 0.278 39 S C 1.253 176.007 174.600 0.257 0.000 1.259 39 S CA -0.764 57.694 58.200 0.430 0.000 1.061 39 S CB -0.405 62.981 63.200 0.310 0.000 0.910 39 S HN 0.750 nan 8.310 nan 0.000 0.491 40 I N 3.418 124.119 120.570 0.218 0.000 3.684 40 I HA 0.346 4.517 4.170 0.002 0.000 0.304 40 I C -0.318 175.860 176.117 0.102 0.000 1.278 40 I CA -0.186 61.208 61.300 0.157 0.000 1.272 40 I CB 0.105 38.196 38.000 0.151 0.000 1.029 40 I HN 0.245 nan 8.210 nan 0.000 0.458 41 V N 1.566 121.526 119.914 0.076 0.000 2.513 41 V HA 0.440 4.561 4.120 0.002 0.000 0.299 41 V C -0.439 175.683 176.094 0.048 0.000 1.035 41 V CA -0.474 61.856 62.300 0.050 0.000 0.889 41 V CB 1.831 33.658 31.823 0.008 0.000 0.988 41 V HN 0.236 nan 8.190 nan 0.000 0.440 42 E N 2.260 122.493 120.200 0.055 0.000 2.241 42 E HA 0.483 4.834 4.350 0.002 0.000 0.263 42 E C -1.613 175.019 176.600 0.053 0.000 0.882 42 E CA -0.444 55.987 56.400 0.051 0.000 0.769 42 E CB 1.912 31.643 29.700 0.052 0.000 1.185 42 E HN 0.685 nan 8.360 nan 0.000 0.415 43 C N 2.333 121.659 119.300 0.043 0.000 2.303 43 C HA 0.366 4.827 4.460 0.002 0.000 0.326 43 C C -0.202 174.810 174.990 0.035 0.000 1.285 43 C CA -0.786 58.258 59.018 0.044 0.000 1.675 43 C CB 0.547 28.307 27.740 0.034 0.000 2.289 43 C HN 0.653 nan 8.230 nan 0.000 0.512 44 D N 3.431 123.852 120.400 0.036 0.000 2.479 44 D HA 0.259 4.900 4.640 0.002 0.000 0.247 44 D C -1.705 174.598 176.300 0.005 0.000 1.119 44 D CA -1.525 52.489 54.000 0.023 0.000 0.922 44 D CB 1.419 42.235 40.800 0.027 0.000 1.014 44 D HN 0.209 nan 8.370 nan 0.000 0.510 45 P HA -0.182 nan 4.420 nan 0.000 0.214 45 P C 1.743 179.023 177.300 -0.034 0.000 1.163 45 P CA 1.157 64.230 63.100 -0.045 0.000 0.889 45 P CB 0.213 31.894 31.700 -0.031 0.000 0.790 46 V N -1.720 118.187 119.914 -0.012 0.000 2.343 46 V HA -0.164 3.957 4.120 0.002 0.000 0.247 46 V C 2.004 178.095 176.094 -0.006 0.000 1.051 46 V CA 1.660 63.955 62.300 -0.008 0.000 1.036 46 V CB -1.432 30.391 31.823 0.000 0.000 0.654 46 V HN 0.007 nan 8.190 nan 0.000 0.451 47 R N 0.247 120.747 120.500 0.000 0.000 2.313 47 R HA 0.162 4.503 4.340 0.002 0.000 0.199 47 R C 0.553 176.858 176.300 0.010 0.000 0.958 47 R CA 0.149 56.251 56.100 0.004 0.000 1.047 47 R CB -0.229 30.075 30.300 0.007 0.000 0.955 47 R HN 0.545 nan 8.270 nan 0.000 0.481 48 K N 1.613 122.017 120.400 0.006 0.000 3.148 48 K HA -0.225 4.096 4.320 0.002 0.000 0.267 48 K C -0.605 176.044 176.600 0.081 0.000 0.996 48 K CA 1.251 57.550 56.287 0.020 0.000 0.737 48 K CB -1.242 31.266 32.500 0.014 0.000 1.308 48 K HN 0.572 nan 8.250 nan 0.000 0.470 49 E N -1.523 118.729 120.200 0.087 0.000 2.433 49 E HA 0.693 5.044 4.350 0.002 0.000 0.273 49 E C -1.224 175.472 176.600 0.160 0.000 0.950 49 E CA -1.267 55.218 56.400 0.141 0.000 0.796 49 E CB 2.473 32.217 29.700 0.072 0.000 1.330 49 E HN -0.007 nan 8.360 nan 0.000 0.455 50 V N 0.948 121.001 119.914 0.232 0.000 2.623 50 V HA 0.594 4.715 4.120 0.002 0.000 0.304 50 V C -1.408 174.816 176.094 0.216 0.000 1.054 50 V CA -0.110 62.311 62.300 0.202 0.000 0.882 50 V CB 1.726 33.678 31.823 0.216 0.000 1.002 50 V HN 0.871 nan 8.190 nan 0.000 0.424 51 S N 5.514 121.298 115.700 0.140 0.000 2.503 51 S HA 0.848 5.319 4.470 0.002 0.000 0.301 51 S C -0.766 173.905 174.600 0.118 0.000 1.087 51 S CA -0.625 57.647 58.200 0.121 0.000 1.042 51 S CB 1.703 64.939 63.200 0.059 0.000 1.043 51 S HN 1.622 nan 8.310 nan 0.000 0.489 52 V N 2.546 122.539 119.914 0.131 0.000 2.656 52 V HA 0.616 4.737 4.120 0.002 0.000 0.307 52 V C -0.366 175.781 176.094 0.089 0.000 1.051 52 V CA -1.129 61.239 62.300 0.114 0.000 0.893 52 V CB 1.772 33.676 31.823 0.135 0.000 0.999 52 V HN 1.049 nan 8.190 nan 0.000 0.426 53 R N 3.556 124.102 120.500 0.078 0.000 2.291 53 R HA 0.248 4.589 4.340 0.002 0.000 0.333 53 R C 1.374 177.710 176.300 0.061 0.000 1.082 53 R CA 0.769 56.905 56.100 0.061 0.000 0.948 53 R CB 0.865 31.200 30.300 0.058 0.000 1.009 53 R HN 1.030 nan 8.270 nan 0.000 0.460 54 T N 0.396 114.980 114.554 0.050 0.000 2.896 54 T HA 0.185 4.536 4.350 0.002 0.000 0.263 54 T C 0.941 175.663 174.700 0.036 0.000 1.050 54 T CA 0.631 62.760 62.100 0.048 0.000 1.140 54 T CB 0.293 69.187 68.868 0.042 0.000 0.877 54 T HN 0.562 nan 8.240 nan 0.000 0.457 55 G N -1.058 107.757 108.800 0.024 0.000 2.706 55 G HA2 0.567 4.528 3.960 0.002 0.000 0.307 55 G HA3 0.567 4.528 3.960 0.002 0.000 0.307 55 G C 0.073 174.974 174.900 0.002 0.000 1.307 55 G CA -0.196 44.912 45.100 0.014 0.000 0.790 55 G HN 1.017 nan 8.290 nan 0.000 0.503 56 G N -1.645 107.152 108.800 -0.005 0.000 2.806 56 G HA2 0.239 4.200 3.960 0.002 0.000 0.236 56 G HA3 0.239 4.200 3.960 0.002 0.000 0.236 56 G C -0.401 174.482 174.900 -0.027 0.000 1.387 56 G CA 0.330 45.422 45.100 -0.013 0.000 0.884 56 G HN 1.632 nan 8.290 nan 0.000 0.560 57 L N -0.336 120.869 121.223 -0.031 0.000 2.421 57 L HA 0.853 5.194 4.340 0.002 0.000 0.267 57 L C 2.076 178.925 176.870 -0.036 0.000 1.036 57 L CA 0.728 55.538 54.840 -0.049 0.000 0.829 57 L CB 1.074 43.105 42.059 -0.047 0.000 1.437 57 L HN 1.603 nan 8.230 nan 0.000 0.488 58 A N -0.438 122.357 122.820 -0.041 0.000 2.209 58 A HA -0.067 4.254 4.320 0.002 0.000 0.212 58 A C 1.475 179.052 177.584 -0.011 0.000 1.158 58 A CA 1.363 53.388 52.037 -0.019 0.000 0.742 58 A CB -0.688 18.303 19.000 -0.016 0.000 0.790 58 A HN 0.847 nan 8.150 nan 0.000 0.472 59 D N -0.971 119.420 120.400 -0.015 0.000 2.327 59 D HA 0.075 4.716 4.640 0.002 0.000 0.205 59 D C 0.546 176.840 176.300 -0.009 0.000 0.989 59 D CA 0.715 54.709 54.000 -0.011 0.000 0.873 59 D CB 0.144 40.936 40.800 -0.012 0.000 0.955 59 D HN 0.273 nan 8.370 nan 0.000 0.515 60 K N -0.043 120.351 120.400 -0.011 0.000 2.582 60 K HA 0.326 4.647 4.320 0.002 0.000 0.259 60 K C -1.810 174.784 176.600 -0.009 0.000 0.973 60 K CA -0.458 55.824 56.287 -0.009 0.000 0.880 60 K CB 1.019 33.513 32.500 -0.009 0.000 1.310 60 K HN 0.081 nan 8.250 nan 0.000 0.443 61 S N 0.957 116.653 115.700 -0.006 0.000 2.656 61 S HA 0.549 5.020 4.470 0.002 0.000 0.273 61 S C -1.266 173.332 174.600 -0.003 0.000 1.168 61 S CA -0.775 57.422 58.200 -0.004 0.000 0.817 61 S CB 1.794 64.993 63.200 -0.001 0.000 1.146 61 S HN 0.383 nan 8.310 nan 0.000 0.475 62 S N -0.527 115.173 115.700 0.000 0.000 2.638 62 S HA 0.861 5.332 4.470 0.002 0.000 0.298 62 S C -0.745 173.858 174.600 0.005 0.000 1.111 62 S CA -0.706 57.493 58.200 -0.002 0.000 1.027 62 S CB 0.792 63.992 63.200 -0.000 0.000 1.064 62 S HN 0.742 nan 8.310 nan 0.000 0.525 63 R N 1.012 121.511 120.500 -0.003 0.000 2.733 63 R HA 0.479 4.820 4.340 0.002 0.000 0.272 63 R C -1.592 174.694 176.300 -0.023 0.000 1.029 63 R CA -0.964 55.139 56.100 0.005 0.000 0.888 63 R CB 1.776 32.080 30.300 0.007 0.000 1.251 63 R HN 0.495 nan 8.270 nan 0.000 0.464 64 K N 0.857 121.250 120.400 -0.011 0.000 2.471 64 K HA 0.415 4.736 4.320 0.002 0.000 0.252 64 K C -1.329 175.178 176.600 -0.156 0.000 0.938 64 K CA -0.512 55.703 56.287 -0.120 0.000 0.796 64 K CB 2.611 35.096 32.500 -0.025 0.000 1.161 64 K HN 0.440 nan 8.250 nan 0.000 0.425 65 T N 2.273 116.614 114.554 -0.355 0.000 2.829 65 T HA 0.527 4.878 4.350 0.002 0.000 0.280 65 T C -1.209 173.190 174.700 -0.502 0.000 0.999 65 T CA -0.553 61.407 62.100 -0.233 0.000 0.983 65 T CB 0.491 69.283 68.868 -0.128 0.000 0.968 65 T HN 0.276 nan 8.240 nan 0.000 0.446 66 Y N 0.222 120.469 120.300 -0.089 0.000 2.512 66 Y HA 0.540 5.091 4.550 0.002 0.000 0.348 66 Y C 0.496 176.256 175.900 -0.232 0.000 0.990 66 Y CA -1.073 56.864 58.100 -0.273 0.000 1.033 66 Y CB 1.864 40.165 38.460 -0.265 0.000 1.259 66 Y HN 0.466 nan 8.280 nan 0.000 0.461 67 T N 3.519 117.948 114.554 -0.208 0.000 2.824 67 T HA 0.681 5.032 4.350 0.002 0.000 0.280 67 T C -1.034 173.444 174.700 -0.369 0.000 0.995 67 T CA -0.484 61.536 62.100 -0.132 0.000 1.009 67 T CB 0.343 69.181 68.868 -0.051 0.000 0.955 67 T HN 0.336 nan 8.240 nan 0.000 0.452 68 F N 0.157 120.163 119.950 0.093 0.000 2.640 68 F HA 0.366 4.894 4.527 0.002 0.000 0.324 68 F C 1.382 177.184 175.800 0.004 0.000 1.077 68 F CA -1.117 56.917 58.000 0.057 0.000 0.965 68 F CB 1.291 40.321 39.000 0.049 0.000 1.351 68 F HN 0.468 nan 8.300 nan 0.000 0.487 69 D N 0.536 121.056 120.400 0.200 0.000 2.178 69 D HA -0.070 4.571 4.640 0.002 0.000 0.201 69 D C 0.210 176.529 176.300 0.031 0.000 0.980 69 D CA 1.835 55.885 54.000 0.084 0.000 0.842 69 D CB 0.253 41.095 40.800 0.071 0.000 0.948 69 D HN 0.286 nan 8.370 nan 0.000 0.472 70 M N -0.306 119.300 119.600 0.011 0.000 2.465 70 M HA 0.286 4.767 4.480 0.002 0.000 0.284 70 M C -1.635 174.498 176.300 -0.277 0.000 1.212 70 M CA -0.537 54.648 55.300 -0.192 0.000 0.910 70 M CB 3.843 36.274 32.600 -0.282 0.000 1.725 70 M HN -0.417 nan 8.290 nan 0.000 0.477 71 V N 2.057 121.701 119.914 -0.451 0.000 2.760 71 V HA 0.594 4.715 4.120 0.002 0.000 0.309 71 V C -1.636 174.156 176.094 -0.503 0.000 1.077 71 V CA -0.590 61.510 62.300 -0.333 0.000 0.910 71 V CB 2.250 34.028 31.823 -0.075 0.000 1.008 71 V HN 0.646 nan 8.190 nan 0.000 0.424 72 F N 2.548 122.500 119.950 0.002 0.000 2.434 72 F HA 0.703 5.231 4.527 0.002 0.000 0.355 72 F C 0.965 176.760 175.800 -0.009 0.000 1.115 72 F CA -0.514 57.488 58.000 0.004 0.000 1.010 72 F CB 1.650 40.653 39.000 0.005 0.000 1.234 72 F HN 0.613 nan 8.300 nan 0.000 0.439 73 G N 0.972 109.861 108.800 0.148 0.000 2.653 73 G HA2 0.369 4.330 3.960 0.002 0.000 0.265 73 G HA3 0.369 4.330 3.960 0.002 0.000 0.265 73 G C 0.958 175.891 174.900 0.056 0.000 1.237 73 G CA -0.122 45.022 45.100 0.073 0.000 0.946 73 G HN 0.806 nan 8.290 nan 0.000 0.522 74 A N -0.625 122.192 122.820 -0.005 0.000 2.178 74 A HA 0.055 4.376 4.320 0.002 0.000 0.218 74 A C 2.051 179.631 177.584 -0.008 0.000 1.157 74 A CA 1.712 53.724 52.037 -0.043 0.000 0.689 74 A CB -0.397 18.538 19.000 -0.107 0.000 0.787 74 A HN 0.892 nan 8.150 nan 0.000 0.465 75 S N 0.173 115.888 115.700 0.026 0.000 2.768 75 S HA 0.261 4.732 4.470 0.002 0.000 0.246 75 S C 0.078 174.716 174.600 0.064 0.000 1.006 75 S CA -0.156 58.068 58.200 0.040 0.000 1.075 75 S CB -0.399 62.828 63.200 0.045 0.000 0.786 75 S HN 0.306 nan 8.310 nan 0.000 0.468 76 T N 2.131 116.725 114.554 0.067 0.000 2.829 76 T HA 0.543 4.894 4.350 0.002 0.000 0.280 76 T C -0.275 174.448 174.700 0.037 0.000 0.999 76 T CA -0.794 61.351 62.100 0.076 0.000 0.983 76 T CB 1.495 70.437 68.868 0.123 0.000 0.968 76 T HN 0.015 nan 8.240 nan 0.000 0.446 77 K N 1.701 122.116 120.400 0.024 0.000 2.106 77 K HA 0.410 4.731 4.320 0.002 0.000 0.246 77 K C 1.536 178.127 176.600 -0.016 0.000 0.987 77 K CA -0.821 55.480 56.287 0.023 0.000 0.904 77 K CB 0.582 33.090 32.500 0.012 0.000 1.071 77 K HN 0.358 nan 8.250 nan 0.000 0.453 78 Q N 0.504 120.296 119.800 -0.012 0.000 2.030 78 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 78 Q C 1.784 177.749 176.000 -0.057 0.000 0.986 78 Q CA 1.408 57.170 55.803 -0.068 0.000 0.843 78 Q CB -0.437 28.219 28.738 -0.136 0.000 0.904 78 Q HN 0.574 nan 8.270 nan 0.000 0.420 79 I N 2.053 122.593 120.570 -0.051 0.000 2.315 79 I HA -0.259 3.912 4.170 0.002 0.000 0.251 79 I C 1.224 177.356 176.117 0.025 0.000 1.125 79 I CA 1.584 62.876 61.300 -0.014 0.000 1.392 79 I CB -0.251 37.725 38.000 -0.040 0.000 1.065 79 I HN 0.078 nan 8.210 nan 0.000 0.424 80 D N -0.392 120.000 120.400 -0.012 0.000 2.162 80 D HA -0.078 4.563 4.640 0.002 0.000 0.203 80 D C 2.406 178.646 176.300 -0.100 0.000 0.967 80 D CA 1.187 55.185 54.000 -0.004 0.000 0.840 80 D CB -0.264 40.551 40.800 0.026 0.000 0.972 80 D HN 0.303 nan 8.370 nan 0.000 0.482 81 V N 0.795 120.558 119.914 -0.251 0.000 2.307 81 V HA -0.259 3.862 4.120 0.002 0.000 0.245 81 V C 2.249 178.246 176.094 -0.163 0.000 1.045 81 V CA 1.346 63.383 62.300 -0.438 0.000 1.024 81 V CB -0.609 30.979 31.823 -0.392 0.000 0.651 81 V HN 0.155 nan 8.190 nan 0.000 0.449 82 Y N 1.094 121.310 120.300 -0.141 0.000 2.145 82 Y HA -0.227 4.324 4.550 0.002 0.000 0.286 82 Y C 2.739 178.618 175.900 -0.035 0.000 1.145 82 Y CA 1.828 59.881 58.100 -0.079 0.000 1.148 82 Y CB -0.151 38.264 38.460 -0.076 0.000 0.981 82 Y HN 0.079 nan 8.280 nan 0.000 0.507 83 R N -0.542 119.988 120.500 0.051 0.000 2.073 83 R HA -0.149 4.192 4.340 0.002 0.000 0.234 83 R C 2.440 178.725 176.300 -0.025 0.000 1.134 83 R CA 1.791 57.901 56.100 0.018 0.000 0.952 83 R CB -0.440 29.907 30.300 0.079 0.000 0.850 83 R HN 0.260 nan 8.270 nan 0.000 0.433 84 S N -0.162 115.558 115.700 0.032 0.000 2.345 84 S HA -0.060 4.411 4.470 0.002 0.000 0.219 84 S C 2.056 176.698 174.600 0.071 0.000 1.031 84 S CA 1.221 59.489 58.200 0.114 0.000 0.984 84 S CB 0.049 63.462 63.200 0.355 0.000 0.874 84 S HN 0.072 nan 8.310 nan 0.000 0.451 85 V N 1.107 121.039 119.914 0.029 0.000 2.436 85 V HA 0.030 4.151 4.120 0.002 0.000 0.240 85 V C 2.248 178.274 176.094 -0.114 0.000 1.040 85 V CA 0.851 63.154 62.300 0.004 0.000 1.052 85 V CB -0.673 31.179 31.823 0.048 0.000 0.707 85 V HN 0.317 nan 8.190 nan 0.000 0.469 86 V N -0.986 118.765 119.914 -0.273 0.000 2.407 86 V HA -0.227 3.894 4.120 0.002 0.000 0.245 86 V C 2.550 178.359 176.094 -0.475 0.000 1.041 86 V CA 1.650 63.705 62.300 -0.409 0.000 1.040 86 V CB -0.908 30.540 31.823 -0.625 0.000 0.671 86 V HN 0.667 nan 8.190 nan 0.000 0.455 87 C N 1.867 120.803 119.300 -0.608 0.000 2.363 87 C HA -0.140 4.321 4.460 0.002 0.000 0.274 87 C C 1.007 175.906 174.990 -0.151 0.000 1.183 87 C CA 2.428 61.239 59.018 -0.346 0.000 1.771 87 C CB -1.528 26.094 27.740 -0.197 0.000 2.059 87 C HN 0.520 nan 8.230 nan 0.000 0.455 88 P HA -0.050 nan 4.420 nan 0.000 0.217 88 P C 1.659 178.935 177.300 -0.039 0.000 1.151 88 P CA 1.594 64.663 63.100 -0.050 0.000 0.828 88 P CB -0.325 31.356 31.700 -0.030 0.000 0.788 89 I N -0.706 119.831 120.570 -0.055 0.000 2.208 89 I HA -0.236 3.935 4.170 0.002 0.000 0.245 89 I C 2.511 178.615 176.117 -0.022 0.000 1.097 89 I CA 1.012 62.295 61.300 -0.029 0.000 1.363 89 I CB -0.644 37.335 38.000 -0.035 0.000 1.051 89 I HN -0.080 nan 8.210 nan 0.000 0.413 90 L N 0.832 122.026 121.223 -0.048 0.000 2.046 90 L HA -0.240 4.101 4.340 0.002 0.000 0.208 90 L C 1.968 178.825 176.870 -0.021 0.000 1.077 90 L CA 2.007 56.832 54.840 -0.026 0.000 0.747 90 L CB -0.812 41.240 42.059 -0.011 0.000 0.896 90 L HN 0.184 nan 8.230 nan 0.000 0.432 91 D N -0.504 119.884 120.400 -0.020 0.000 2.144 91 D HA -0.242 4.399 4.640 0.002 0.000 0.199 91 D C 2.054 178.361 176.300 0.012 0.000 0.984 91 D CA 1.410 55.403 54.000 -0.011 0.000 0.834 91 D CB 0.065 40.862 40.800 -0.005 0.000 0.955 91 D HN 0.572 nan 8.370 nan 0.000 0.465 92 E N 0.240 120.464 120.200 0.041 0.000 2.150 92 E HA -0.106 4.245 4.350 0.002 0.000 0.193 92 E C 1.989 178.653 176.600 0.106 0.000 0.985 92 E CA 0.476 56.949 56.400 0.121 0.000 0.814 92 E CB 0.265 30.039 29.700 0.123 0.000 0.752 92 E HN -0.001 nan 8.360 nan 0.000 0.466 93 V N 0.938 120.873 119.914 0.034 0.000 2.379 93 V HA -0.212 3.909 4.120 0.002 0.000 0.245 93 V C 2.237 178.288 176.094 -0.072 0.000 1.044 93 V CA 1.393 63.688 62.300 -0.008 0.000 1.036 93 V CB -0.330 31.485 31.823 -0.015 0.000 0.664 93 V HN 0.355 nan 8.190 nan 0.000 0.453 94 I N -0.361 120.165 120.570 -0.073 0.000 2.567 94 I HA -0.248 3.923 4.170 0.002 0.000 0.257 94 I C 2.115 178.159 176.117 -0.122 0.000 1.184 94 I CA 1.577 62.813 61.300 -0.106 0.000 1.451 94 I CB -0.202 37.736 38.000 -0.104 0.000 1.089 94 I HN 0.308 nan 8.210 nan 0.000 0.441 95 M N -0.265 119.256 119.600 -0.130 0.000 2.561 95 M HA 0.177 4.658 4.480 0.002 0.000 0.238 95 M C 1.306 177.344 176.300 -0.437 0.000 1.131 95 M CA 0.653 55.832 55.300 -0.202 0.000 1.046 95 M CB 0.454 32.988 32.600 -0.111 0.000 1.532 95 M HN 0.400 nan 8.290 nan 0.000 0.497 96 G N -0.256 108.308 108.800 -0.393 0.000 2.163 96 G HA2 -0.217 3.744 3.960 0.002 0.000 0.213 96 G HA3 -0.217 3.744 3.960 0.002 0.000 0.213 96 G C -0.443 174.160 174.900 -0.495 0.000 0.991 96 G CA -0.625 44.208 45.100 -0.444 0.000 0.653 96 G HN 0.370 nan 8.290 nan 0.000 0.518 97 Y N 0.851 121.129 120.300 -0.037 0.000 2.419 97 Y HA 0.627 5.178 4.550 0.002 0.000 0.328 97 Y C 0.655 176.534 175.900 -0.035 0.000 1.162 97 Y CA -1.658 56.423 58.100 -0.032 0.000 1.174 97 Y CB 0.766 39.212 38.460 -0.024 0.000 1.228 97 Y HN 0.018 nan 8.280 nan 0.000 0.473 98 N N 0.782 119.568 118.700 0.144 0.000 2.518 98 N HA 0.438 5.180 4.740 0.002 0.000 0.283 98 N C -1.141 174.403 175.510 0.057 0.000 1.119 98 N CA -0.018 53.069 53.050 0.060 0.000 0.983 98 N CB 1.252 39.759 38.487 0.034 0.000 1.139 98 N HN 0.505 nan 8.380 nan 0.000 0.465 99 C N 0.061 119.378 119.300 0.028 0.000 2.994 99 C HA 0.691 5.153 4.460 0.002 0.000 0.304 99 C C -0.146 174.833 174.990 -0.018 0.000 1.273 99 C CA -0.500 58.527 59.018 0.016 0.000 1.537 99 C CB 2.100 29.852 27.740 0.021 0.000 2.001 99 C HN 0.628 nan 8.230 nan 0.000 0.471 100 T N 1.975 116.510 114.554 -0.033 0.000 3.032 100 T HA 0.597 4.948 4.350 0.002 0.000 0.312 100 T C -1.132 173.505 174.700 -0.104 0.000 1.078 100 T CA -0.178 61.846 62.100 -0.126 0.000 1.028 100 T CB 0.918 69.655 68.868 -0.218 0.000 1.091 100 T HN 0.472 nan 8.240 nan 0.000 0.457 101 I N 3.212 123.694 120.570 -0.146 0.000 2.410 101 I HA 0.481 4.652 4.170 0.002 0.000 0.286 101 I C -0.942 175.129 176.117 -0.077 0.000 1.009 101 I CA -0.734 60.547 61.300 -0.033 0.000 1.111 101 I CB 1.217 39.220 38.000 0.006 0.000 1.262 101 I HN 0.495 nan 8.210 nan 0.000 0.443 102 F N 4.154 124.154 119.950 0.083 0.000 2.399 102 F HA 0.695 5.223 4.527 0.002 0.000 0.328 102 F C 0.588 176.451 175.800 0.106 0.000 1.084 102 F CA -0.575 57.488 58.000 0.105 0.000 1.053 102 F CB 1.611 40.691 39.000 0.133 0.000 1.209 102 F HN 0.405 nan 8.300 nan 0.000 0.502 103 A N 2.987 125.995 122.820 0.314 0.000 2.291 103 A HA 0.556 4.877 4.320 0.002 0.000 0.311 103 A C -1.962 175.748 177.584 0.210 0.000 1.224 103 A CA -0.478 51.681 52.037 0.202 0.000 0.821 103 A CB 0.155 19.226 19.000 0.118 0.000 1.172 103 A HN 0.703 nan 8.150 nan 0.000 0.494 104 Y N 1.984 122.317 120.300 0.054 0.000 2.393 104 Y HA 0.653 5.204 4.550 0.002 0.000 0.341 104 Y C 0.361 176.219 175.900 -0.069 0.000 0.988 104 Y CA 0.494 58.577 58.100 -0.027 0.000 1.078 104 Y CB 1.899 40.315 38.460 -0.074 0.000 1.203 104 Y HN 1.240 nan 8.280 nan 0.000 0.453 105 G N 4.358 112.809 108.800 -0.582 0.000 2.339 105 G HA2 0.226 4.187 3.960 0.002 0.000 0.302 105 G HA3 0.226 4.187 3.960 0.002 0.000 0.302 105 G C -1.970 172.721 174.900 -0.347 0.000 1.425 105 G CA -0.954 43.946 45.100 -0.334 0.000 0.899 105 G HN 0.860 nan 8.290 nan 0.000 0.619 106 Q N -0.477 119.195 119.800 -0.213 0.000 2.368 106 Q HA 0.593 4.934 4.340 0.002 0.000 0.237 106 Q C 0.036 175.958 176.000 -0.130 0.000 0.987 106 Q CA -0.106 55.593 55.803 -0.172 0.000 0.896 106 Q CB 0.504 29.176 28.738 -0.110 0.000 1.241 106 Q HN 0.394 nan 8.270 nan 0.000 0.485 107 T N 1.281 115.766 114.554 -0.114 0.000 2.908 107 T HA 0.303 4.654 4.350 0.002 0.000 0.301 107 T C 1.037 175.699 174.700 -0.063 0.000 1.019 107 T CA 0.986 63.035 62.100 -0.084 0.000 1.152 107 T CB 0.082 68.907 68.868 -0.071 0.000 0.966 107 T HN 1.010 nan 8.240 nan 0.000 0.540 108 G N 2.390 111.159 108.800 -0.052 0.000 2.176 108 G HA2 -0.299 3.662 3.960 0.002 0.000 0.232 108 G HA3 -0.299 3.662 3.960 0.002 0.000 0.232 108 G C 0.808 175.673 174.900 -0.057 0.000 0.986 108 G CA 0.538 45.611 45.100 -0.045 0.000 0.643 108 G HN 1.048 nan 8.290 nan 0.000 0.522 109 T N -2.404 112.114 114.554 -0.061 0.000 3.069 109 T HA 0.501 4.852 4.350 0.002 0.000 0.252 109 T C 1.883 176.550 174.700 -0.056 0.000 1.053 109 T CA 1.401 63.460 62.100 -0.068 0.000 0.964 109 T CB 0.723 69.551 68.868 -0.067 0.000 1.005 109 T HN 2.134 nan 8.240 nan 0.000 0.532 110 G N 1.435 110.221 108.800 -0.024 0.000 2.148 110 G HA2 -0.197 3.764 3.960 0.002 0.000 0.157 110 G HA3 -0.197 3.764 3.960 0.002 0.000 0.157 110 G C 0.715 175.667 174.900 0.086 0.000 1.012 110 G CA 0.132 45.258 45.100 0.043 0.000 0.677 110 G HN 0.461 nan 8.290 nan 0.000 0.506 111 K N -0.227 120.196 120.400 0.038 0.000 2.009 111 K HA -0.077 4.244 4.320 0.002 0.000 0.210 111 K C 2.508 179.141 176.600 0.055 0.000 1.049 111 K CA 1.983 58.292 56.287 0.037 0.000 0.929 111 K CB -0.262 32.237 32.500 -0.002 0.000 0.714 111 K HN 0.334 nan 8.250 nan 0.000 0.440 112 T N 0.790 115.378 114.554 0.056 0.000 2.904 112 T HA -0.092 4.260 4.350 0.002 0.000 0.267 112 T C 1.438 176.179 174.700 0.068 0.000 1.059 112 T CA 0.729 62.858 62.100 0.049 0.000 1.137 112 T CB -0.242 68.651 68.868 0.042 0.000 0.879 112 T HN 0.160 nan 8.240 nan 0.000 0.467 113 F N 2.266 122.200 119.950 -0.026 0.000 2.102 113 F HA -0.140 4.388 4.527 0.002 0.000 0.298 113 F C 2.415 178.195 175.800 -0.034 0.000 1.105 113 F CA 1.296 59.279 58.000 -0.028 0.000 1.239 113 F CB -0.688 38.293 39.000 -0.032 0.000 0.991 113 F HN 0.042 nan 8.300 nan 0.000 0.474 114 T N 0.909 115.538 114.554 0.124 0.000 2.701 114 T HA -0.170 4.181 4.350 0.002 0.000 0.263 114 T C 1.993 176.659 174.700 -0.056 0.000 1.040 114 T CA 1.700 63.814 62.100 0.023 0.000 1.147 114 T CB -0.189 68.719 68.868 0.067 0.000 0.865 114 T HN 0.121 nan 8.240 nan 0.000 0.426 115 M N 0.975 120.558 119.600 -0.029 0.000 2.200 115 M HA 0.074 4.555 4.480 0.002 0.000 0.265 115 M C 1.899 178.140 176.300 -0.099 0.000 1.066 115 M CA 1.460 56.733 55.300 -0.045 0.000 1.127 115 M CB -0.846 31.746 32.600 -0.013 0.000 1.379 115 M HN 0.392 nan 8.290 nan 0.000 0.420 116 E N -0.907 119.225 120.200 -0.113 0.000 2.288 116 E HA 0.386 4.737 4.350 0.002 0.000 0.200 116 E C 0.937 177.424 176.600 -0.187 0.000 0.880 116 E CA 0.396 56.714 56.400 -0.138 0.000 0.971 116 E CB 0.501 30.146 29.700 -0.091 0.000 0.954 116 E HN 0.434 nan 8.360 nan 0.000 0.489 117 G N 1.327 109.961 108.800 -0.278 0.000 2.660 117 G HA2 -0.181 3.780 3.960 0.002 0.000 0.247 117 G HA3 -0.181 3.780 3.960 0.002 0.000 0.247 117 G C -0.769 173.966 174.900 -0.276 0.000 1.328 117 G CA -0.306 44.504 45.100 -0.484 0.000 0.884 117 G HN 0.152 nan 8.290 nan 0.000 0.531 118 E N -0.725 119.323 120.200 -0.253 0.000 2.446 118 E HA 0.682 5.033 4.350 0.002 0.000 0.267 118 E C -0.509 176.082 176.600 -0.015 0.000 0.955 118 E CA -1.224 55.148 56.400 -0.048 0.000 0.842 118 E CB 1.243 30.990 29.700 0.078 0.000 1.504 118 E HN 0.410 nan 8.360 nan 0.000 0.438 119 R N 0.385 120.912 120.500 0.045 0.000 2.532 119 R HA 0.474 4.815 4.340 0.002 0.000 0.295 119 R C -0.580 175.766 176.300 0.077 0.000 0.968 119 R CA -0.686 55.451 56.100 0.063 0.000 0.916 119 R CB 1.532 31.887 30.300 0.092 0.000 1.124 119 R HN 0.362 nan 8.270 nan 0.000 0.463 120 S N 4.077 119.833 115.700 0.093 0.000 2.548 120 S HA 0.268 4.739 4.470 0.002 0.000 0.277 120 S C -1.891 172.784 174.600 0.125 0.000 1.315 120 S CA -0.883 57.395 58.200 0.129 0.000 1.050 120 S CB 0.694 64.024 63.200 0.217 0.000 0.918 120 S HN 0.390 nan 8.310 nan 0.000 0.497 121 P HA -0.016 nan 4.420 nan 0.000 0.269 121 P C -0.096 177.238 177.300 0.056 0.000 1.211 121 P CA 0.049 63.191 63.100 0.071 0.000 0.781 121 P CB 0.232 31.967 31.700 0.058 0.000 0.877 122 N N 0.317 119.040 118.700 0.039 0.000 2.714 122 N HA -0.193 4.548 4.740 0.002 0.000 0.250 122 N C -0.373 175.144 175.510 0.012 0.000 1.117 122 N CA 1.423 54.485 53.050 0.019 0.000 0.719 122 N CB -1.346 37.144 38.487 0.005 0.000 1.081 122 N HN 0.647 nan 8.380 nan 0.000 0.557 123 E N -1.089 119.131 120.200 0.033 0.000 2.328 123 E HA -0.294 4.057 4.350 0.002 0.000 0.233 123 E C 0.736 177.330 176.600 -0.010 0.000 1.219 123 E CA 0.908 57.325 56.400 0.029 0.000 0.717 123 E CB -0.984 28.726 29.700 0.016 0.000 1.210 123 E HN 0.610 nan 8.360 nan 0.000 0.381 124 E N -0.685 119.504 120.200 -0.019 0.000 2.204 124 E HA -0.127 4.224 4.350 0.002 0.000 0.194 124 E C 0.007 176.371 176.600 -0.394 0.000 0.989 124 E CA 1.016 57.288 56.400 -0.215 0.000 0.824 124 E CB 0.324 29.877 29.700 -0.245 0.000 0.756 124 E HN 0.354 nan 8.360 nan 0.000 0.477 125 Y N -1.182 119.095 120.300 -0.037 0.000 2.638 125 Y HA 0.245 4.796 4.550 0.002 0.000 0.339 125 Y C 0.177 176.031 175.900 -0.077 0.000 1.084 125 Y CA -1.177 56.884 58.100 -0.064 0.000 1.068 125 Y CB 1.311 39.724 38.460 -0.078 0.000 1.294 125 Y HN -0.244 nan 8.280 nan 0.000 0.480 126 T N -1.757 112.838 114.554 0.068 0.000 2.899 126 T HA 0.061 4.412 4.350 0.002 0.000 0.284 126 T C 1.074 175.712 174.700 -0.103 0.000 1.004 126 T CA -0.751 61.319 62.100 -0.051 0.000 1.043 126 T CB 0.691 69.480 68.868 -0.132 0.000 1.013 126 T HN 0.943 nan 8.240 nan 0.000 0.518 127 W N 2.629 123.791 121.300 -0.230 0.000 2.305 127 W HA -0.242 4.419 4.660 0.002 0.000 0.308 127 W C 1.110 177.534 176.519 -0.159 0.000 1.226 127 W CA 1.865 59.085 57.345 -0.208 0.000 1.253 127 W CB -0.964 28.307 29.460 -0.314 0.000 1.146 127 W HN 0.940 nan 8.180 nan 0.000 0.507 128 E N 0.613 120.030 120.200 -1.305 0.000 2.515 128 E HA -0.127 4.224 4.350 0.002 0.000 0.201 128 E C 1.152 177.298 176.600 -0.758 0.000 1.071 128 E CA 1.302 56.887 56.400 -1.359 0.000 0.880 128 E CB -0.338 28.455 29.700 -1.511 0.000 0.828 128 E HN 0.518 nan 8.360 nan 0.000 0.540 129 E N 0.474 120.391 120.200 -0.471 0.000 2.572 129 E HA 0.036 4.387 4.350 0.002 0.000 0.220 129 E C -0.294 176.062 176.600 -0.406 0.000 0.945 129 E CA -0.324 55.872 56.400 -0.341 0.000 1.070 129 E CB 0.469 30.077 29.700 -0.153 0.000 1.090 129 E HN 0.101 nan 8.360 nan 0.000 0.506 130 D N 2.162 122.343 120.400 -0.364 0.000 2.434 130 D HA 0.001 4.642 4.640 0.002 0.000 0.252 130 D C -1.669 174.364 176.300 -0.446 0.000 1.185 130 D CA -1.739 51.978 54.000 -0.470 0.000 0.886 130 D CB 1.328 42.015 40.800 -0.189 0.000 1.148 130 D HN -0.107 nan 8.370 nan 0.000 0.483 131 P HA -0.072 nan 4.420 nan 0.000 0.221 131 P C 1.254 178.425 177.300 -0.215 0.000 1.145 131 P CA 0.820 63.718 63.100 -0.337 0.000 0.795 131 P CB 0.244 31.757 31.700 -0.312 0.000 0.775 132 L N -2.192 118.911 121.223 -0.200 0.000 2.558 132 L HA 0.165 4.507 4.340 0.002 0.000 0.225 132 L C 1.164 177.851 176.870 -0.305 0.000 1.128 132 L CA -0.491 54.237 54.840 -0.186 0.000 0.868 132 L CB -0.740 41.277 42.059 -0.069 0.000 1.006 132 L HN -0.115 nan 8.230 nan 0.000 0.454 133 A N 0.559 123.239 122.820 -0.234 0.000 2.520 133 A HA 0.419 4.740 4.320 0.002 0.000 0.235 133 A C 0.760 178.190 177.584 -0.256 0.000 1.065 133 A CA 0.575 52.493 52.037 -0.199 0.000 0.764 133 A CB 0.032 18.951 19.000 -0.135 0.000 1.002 133 A HN 0.275 nan 8.150 nan 0.000 0.502 134 G N -0.196 108.463 108.800 -0.236 0.000 2.671 134 G HA2 0.453 4.414 3.960 0.002 0.000 0.275 134 G HA3 0.453 4.414 3.960 0.002 0.000 0.275 134 G C 0.917 175.746 174.900 -0.119 0.000 1.368 134 G CA -0.377 44.590 45.100 -0.221 0.000 1.044 134 G HN 0.631 nan 8.290 nan 0.000 0.543 135 I N -0.194 120.340 120.570 -0.060 0.000 2.151 135 I HA -0.226 3.945 4.170 0.002 0.000 0.243 135 I C 2.613 178.730 176.117 0.000 0.000 1.080 135 I CA 1.206 62.532 61.300 0.043 0.000 1.339 135 I CB -0.259 37.765 38.000 0.041 0.000 1.039 135 I HN 0.367 nan 8.210 nan 0.000 0.409 136 I N 0.934 121.437 120.570 -0.112 0.000 2.113 136 I HA -0.199 3.972 4.170 0.002 0.000 0.238 136 I C -0.181 175.862 176.117 -0.123 0.000 1.070 136 I CA 1.610 62.775 61.300 -0.225 0.000 1.332 136 I CB -1.922 35.781 38.000 -0.496 0.000 1.044 136 I HN 0.188 nan 8.210 nan 0.000 0.402 137 P HA -0.160 nan 4.420 nan 0.000 0.217 137 P C 1.463 178.870 177.300 0.178 0.000 1.150 137 P CA 1.627 64.800 63.100 0.123 0.000 0.832 137 P CB -0.192 31.622 31.700 0.190 0.000 0.787 138 R N -0.503 119.978 120.500 -0.032 0.000 2.081 138 R HA -0.054 4.287 4.340 0.002 0.000 0.235 138 R C 2.521 178.737 176.300 -0.140 0.000 1.131 138 R CA 1.962 57.913 56.100 -0.248 0.000 0.960 138 R CB -1.306 28.600 30.300 -0.658 0.000 0.856 138 R HN 0.206 nan 8.270 nan 0.000 0.436 139 T N 1.712 116.295 114.554 0.049 0.000 2.708 139 T HA -0.101 4.250 4.350 0.002 0.000 0.266 139 T C 1.899 176.697 174.700 0.162 0.000 1.037 139 T CA 1.109 63.327 62.100 0.198 0.000 1.146 139 T CB -0.176 68.805 68.868 0.189 0.000 0.865 139 T HN 0.121 nan 8.240 nan 0.000 0.435 140 L N 0.281 121.616 121.223 0.187 0.000 2.046 140 L HA -0.148 4.193 4.340 0.002 0.000 0.208 140 L C 2.731 179.844 176.870 0.405 0.000 1.077 140 L CA 1.516 56.519 54.840 0.271 0.000 0.747 140 L CB -0.719 41.527 42.059 0.312 0.000 0.896 140 L HN 0.412 nan 8.230 nan 0.000 0.432 141 H N 0.089 119.359 119.070 0.333 0.000 2.421 141 H HA -0.134 4.423 4.556 0.002 0.000 0.298 141 H C 2.114 177.553 175.328 0.184 0.000 1.087 141 H CA 1.321 57.553 56.048 0.307 0.000 1.330 141 H CB 0.361 30.181 29.762 0.098 0.000 1.388 141 H HN 0.349 nan 8.280 nan 0.000 0.526 142 Q N 0.481 120.419 119.800 0.230 0.000 2.172 142 Q HA -0.032 4.309 4.340 0.002 0.000 0.200 142 Q C 2.805 178.826 176.000 0.034 0.000 0.964 142 Q CA 0.512 56.401 55.803 0.143 0.000 0.855 142 Q CB -0.054 28.784 28.738 0.166 0.000 0.918 142 Q HN 0.568 nan 8.270 nan 0.000 0.444 143 I N 0.090 120.641 120.570 -0.032 0.000 2.194 143 I HA -0.288 3.883 4.170 0.002 0.000 0.246 143 I C 1.763 177.649 176.117 -0.386 0.000 1.093 143 I CA 1.365 62.511 61.300 -0.258 0.000 1.355 143 I CB -0.352 37.424 38.000 -0.374 0.000 1.046 143 I HN 0.068 nan 8.210 nan 0.000 0.413 144 F N 0.603 120.529 119.950 -0.041 0.000 2.325 144 F HA -0.133 4.395 4.527 0.001 0.000 0.299 144 F C 2.477 178.252 175.800 -0.042 0.000 1.090 144 F CA 1.003 59.014 58.000 0.019 0.000 1.392 144 F CB -0.384 38.659 39.000 0.072 0.000 1.053 144 F HN 0.019 nan 8.300 nan 0.000 0.521 145 E N 0.748 120.986 120.200 0.062 0.000 2.051 145 E HA -0.099 4.252 4.350 0.002 0.000 0.189 145 E C 2.031 178.632 176.600 0.002 0.000 0.979 145 E CA 1.261 57.679 56.400 0.029 0.000 0.803 145 E CB -0.071 29.649 29.700 0.034 0.000 0.761 145 E HN 0.163 nan 8.360 nan 0.000 0.451 146 K N -0.287 120.089 120.400 -0.040 0.000 2.057 146 K HA -0.031 4.290 4.320 0.002 0.000 0.207 146 K C 1.357 177.889 176.600 -0.113 0.000 1.049 146 K CA 1.082 57.329 56.287 -0.067 0.000 0.931 146 K CB -0.044 32.407 32.500 -0.082 0.000 0.714 146 K HN 0.183 nan 8.250 nan 0.000 0.440 147 L N 0.693 121.780 121.223 -0.227 0.000 2.728 147 L HA 0.052 4.393 4.340 0.002 0.000 0.235 147 L C 1.874 178.729 176.870 -0.026 0.000 1.197 147 L CA -0.092 54.581 54.840 -0.277 0.000 0.992 147 L CB 0.098 41.649 42.059 -0.845 0.000 1.263 147 L HN 0.146 nan 8.230 nan 0.000 0.484 148 T N 0.958 115.542 114.554 0.050 0.000 2.759 148 T HA -0.168 4.183 4.350 0.002 0.000 0.269 148 T C 0.794 175.577 174.700 0.138 0.000 1.042 148 T CA 2.158 64.345 62.100 0.145 0.000 1.140 148 T CB -0.006 68.921 68.868 0.099 0.000 0.864 148 T HN 0.670 nan 8.240 nan 0.000 0.455 149 D N -0.472 119.982 120.400 0.089 0.000 3.285 149 D HA 0.048 4.689 4.640 0.002 0.000 0.314 149 D C 0.334 176.666 176.300 0.053 0.000 1.601 149 D CA -0.362 53.685 54.000 0.078 0.000 0.772 149 D CB -1.471 39.366 40.800 0.062 0.000 1.312 149 D HN 0.400 nan 8.370 nan 0.000 0.550 150 N N 1.171 119.897 118.700 0.044 0.000 2.461 150 N HA 0.136 4.877 4.740 0.002 0.000 0.188 150 N C 1.501 177.029 175.510 0.031 0.000 1.134 150 N CA 0.789 53.853 53.050 0.024 0.000 0.878 150 N CB 0.022 38.509 38.487 -0.001 0.000 0.972 150 N HN 0.469 nan 8.380 nan 0.000 0.456 151 G N -0.374 108.457 108.800 0.052 0.000 2.141 151 G HA2 -0.230 3.731 3.960 0.002 0.000 0.231 151 G HA3 -0.230 3.731 3.960 0.002 0.000 0.231 151 G C -0.089 174.846 174.900 0.059 0.000 0.984 151 G CA 0.403 45.533 45.100 0.051 0.000 0.660 151 G HN 0.849 nan 8.290 nan 0.000 0.525 152 T N -1.478 113.126 114.554 0.082 0.000 2.809 152 T HA 0.642 4.993 4.350 0.002 0.000 0.284 152 T C -0.251 174.568 174.700 0.198 0.000 0.992 152 T CA -0.674 61.484 62.100 0.097 0.000 0.957 152 T CB 2.382 71.281 68.868 0.051 0.000 0.942 152 T HN 0.092 nan 8.240 nan 0.000 0.439 153 E N 2.856 123.155 120.200 0.164 0.000 2.383 153 E HA 0.489 4.840 4.350 0.002 0.000 0.264 153 E C -0.349 176.412 176.600 0.268 0.000 1.050 153 E CA -0.059 56.443 56.400 0.170 0.000 0.896 153 E CB 0.759 30.502 29.700 0.072 0.000 0.982 153 E HN 0.763 nan 8.360 nan 0.000 0.424 154 F N -1.689 118.279 119.950 0.031 0.000 2.693 154 F HA 0.511 5.039 4.527 0.001 0.000 0.309 154 F C -1.058 174.765 175.800 0.037 0.000 1.129 154 F CA -1.033 56.981 58.000 0.024 0.000 0.948 154 F CB 1.120 40.112 39.000 -0.014 0.000 1.315 154 F HN 0.217 nan 8.300 nan 0.000 0.447 155 S N 1.378 117.141 115.700 0.106 0.000 2.538 155 S HA 0.836 5.307 4.470 0.002 0.000 0.288 155 S C -1.717 172.976 174.600 0.154 0.000 1.108 155 S CA -0.704 57.498 58.200 0.004 0.000 0.971 155 S CB 1.599 64.780 63.200 -0.031 0.000 1.041 155 S HN 0.858 nan 8.310 nan 0.000 0.483 156 V N 3.274 123.258 119.914 0.117 0.000 2.384 156 V HA 0.518 4.639 4.120 0.002 0.000 0.287 156 V C -0.312 175.823 176.094 0.068 0.000 1.020 156 V CA -0.573 61.794 62.300 0.112 0.000 0.850 156 V CB 1.254 33.127 31.823 0.083 0.000 0.987 156 V HN 0.905 nan 8.190 nan 0.000 0.436 157 K N 3.882 124.322 120.400 0.067 0.000 2.292 157 K HA 0.760 5.081 4.320 0.002 0.000 0.257 157 K C -0.823 175.785 176.600 0.013 0.000 0.940 157 K CA -0.690 55.612 56.287 0.025 0.000 0.811 157 K CB 2.531 35.047 32.500 0.026 0.000 1.120 157 K HN 0.598 nan 8.250 nan 0.000 0.428 158 V N -0.845 119.051 119.914 -0.030 0.000 2.715 158 V HA 0.800 4.921 4.120 0.002 0.000 0.310 158 V C -0.497 175.450 176.094 -0.244 0.000 1.054 158 V CA -0.588 61.633 62.300 -0.132 0.000 0.928 158 V CB 1.679 33.440 31.823 -0.104 0.000 1.007 158 V HN 0.861 nan 8.190 nan 0.000 0.437 159 S N 3.952 119.421 115.700 -0.385 0.000 2.546 159 S HA 0.800 5.271 4.470 0.002 0.000 0.274 159 S C -1.324 173.000 174.600 -0.459 0.000 1.121 159 S CA -0.720 57.290 58.200 -0.316 0.000 0.887 159 S CB 1.826 64.932 63.200 -0.157 0.000 1.094 159 S HN 1.467 nan 8.310 nan 0.000 0.474 160 L N 2.860 123.903 121.223 -0.299 0.000 2.401 160 L HA 0.649 4.990 4.340 0.002 0.000 0.263 160 L C -1.365 175.490 176.870 -0.024 0.000 1.004 160 L CA -0.849 53.875 54.840 -0.194 0.000 0.881 160 L CB 0.954 42.933 42.059 -0.133 0.000 1.219 160 L HN 0.849 nan 8.230 nan 0.000 0.441 161 L N 4.358 125.588 121.223 0.011 0.000 2.282 161 L HA 0.608 4.949 4.340 0.002 0.000 0.288 161 L C -0.470 176.483 176.870 0.139 0.000 1.033 161 L CA 0.354 55.237 54.840 0.073 0.000 0.807 161 L CB 1.053 43.138 42.059 0.044 0.000 1.209 161 L HN 0.627 nan 8.230 nan 0.000 0.423 162 E N 5.614 125.946 120.200 0.220 0.000 2.299 162 E HA 0.553 4.904 4.350 0.002 0.000 0.265 162 E C -1.201 175.617 176.600 0.363 0.000 0.911 162 E CA -0.805 55.762 56.400 0.279 0.000 0.789 162 E CB 2.687 32.577 29.700 0.317 0.000 1.246 162 E HN 0.521 nan 8.360 nan 0.000 0.427 163 I N 1.933 122.706 120.570 0.338 0.000 2.436 163 I HA 0.354 4.525 4.170 0.002 0.000 0.289 163 I C -1.351 175.003 176.117 0.394 0.000 1.010 163 I CA -0.941 60.577 61.300 0.363 0.000 1.098 163 I CB 1.179 39.344 38.000 0.275 0.000 1.266 163 I HN 0.498 nan 8.210 nan 0.000 0.434 164 Y N 6.211 126.724 120.300 0.356 0.000 2.396 164 Y HA 0.282 4.833 4.550 0.002 0.000 0.332 164 Y C 0.453 176.515 175.900 0.270 0.000 1.034 164 Y CA -0.808 57.446 58.100 0.257 0.000 1.057 164 Y CB 1.300 39.924 38.460 0.273 0.000 1.220 164 Y HN 0.723 nan 8.280 nan 0.000 0.440 165 N N 3.781 122.275 118.700 -0.342 0.000 2.727 165 N HA -0.228 4.513 4.740 0.002 0.000 0.249 165 N C -0.349 175.172 175.510 0.018 0.000 1.048 165 N CA 1.647 54.588 53.050 -0.182 0.000 0.714 165 N CB -0.549 37.864 38.487 -0.123 0.000 0.959 165 N HN 0.796 nan 8.380 nan 0.000 0.544 166 E N -2.503 117.724 120.200 0.046 0.000 2.971 166 E HA -0.244 4.107 4.350 0.002 0.000 0.278 166 E C -0.761 175.864 176.600 0.041 0.000 1.009 166 E CA 1.336 57.764 56.400 0.048 0.000 0.862 166 E CB -1.071 28.639 29.700 0.016 0.000 1.436 166 E HN 0.702 nan 8.360 nan 0.000 0.434 167 E N -0.210 120.047 120.200 0.094 0.000 2.227 167 E HA 0.545 4.896 4.350 0.002 0.000 0.268 167 E C 0.568 177.082 176.600 -0.142 0.000 0.907 167 E CA -0.810 55.558 56.400 -0.054 0.000 0.786 167 E CB 1.488 31.154 29.700 -0.056 0.000 1.191 167 E HN 0.041 nan 8.360 nan 0.000 0.411 168 L N 1.717 122.727 121.223 -0.354 0.000 2.334 168 L HA 0.565 4.906 4.340 0.002 0.000 0.275 168 L C -0.406 176.103 176.870 -0.602 0.000 1.036 168 L CA -0.599 54.084 54.840 -0.262 0.000 0.807 168 L CB 0.447 42.426 42.059 -0.134 0.000 1.231 168 L HN 0.369 nan 8.230 nan 0.000 0.438 169 F N -0.568 119.436 119.950 0.091 0.000 2.626 169 F HA 0.375 4.903 4.527 0.002 0.000 0.311 169 F C -0.404 175.427 175.800 0.053 0.000 1.088 169 F CA -0.911 57.132 58.000 0.072 0.000 0.949 169 F CB 1.723 40.781 39.000 0.096 0.000 1.322 169 F HN 0.309 nan 8.300 nan 0.000 0.461 170 D N 1.906 122.435 120.400 0.216 0.000 2.381 170 D HA 0.294 4.935 4.640 0.002 0.000 0.235 170 D C -0.286 176.072 176.300 0.096 0.000 1.068 170 D CA -0.144 53.922 54.000 0.110 0.000 0.832 170 D CB 1.454 42.288 40.800 0.056 0.000 1.101 170 D HN 0.359 nan 8.370 nan 0.000 0.515 171 L N 4.399 125.667 121.223 0.075 0.000 2.685 171 L HA 0.232 4.573 4.340 0.002 0.000 0.233 171 L C 1.078 177.955 176.870 0.011 0.000 1.173 171 L CA 0.326 55.193 54.840 0.045 0.000 0.961 171 L CB -0.109 41.994 42.059 0.074 0.000 1.217 171 L HN 0.544 nan 8.230 nan 0.000 0.478 172 L N -1.214 120.005 121.223 -0.007 0.000 3.174 172 L HA 0.193 4.534 4.340 0.002 0.000 0.283 172 L C 0.563 177.419 176.870 -0.023 0.000 1.187 172 L CA -0.086 54.738 54.840 -0.027 0.000 1.018 172 L CB 0.600 42.621 42.059 -0.064 0.000 1.433 172 L HN 0.125 nan 8.230 nan 0.000 0.593 173 N N 2.749 121.442 118.700 -0.011 0.000 2.402 173 N HA 0.072 4.813 4.740 0.002 0.000 0.259 173 N C -1.460 174.045 175.510 -0.008 0.000 1.167 173 N CA -1.464 51.581 53.050 -0.008 0.000 0.949 173 N CB 0.916 39.405 38.487 0.003 0.000 1.212 173 N HN 0.009 nan 8.380 nan 0.000 0.493 174 P HA 0.013 nan 4.420 nan 0.000 0.237 174 P C -0.197 177.097 177.300 -0.010 0.000 1.178 174 P CA 0.482 63.573 63.100 -0.015 0.000 0.766 174 P CB 0.395 32.085 31.700 -0.016 0.000 0.876 175 S N -0.711 114.985 115.700 -0.006 0.000 2.552 175 S HA 0.301 4.772 4.470 0.002 0.000 0.246 175 S C 0.377 174.977 174.600 -0.000 0.000 1.019 175 S CA -0.142 58.056 58.200 -0.004 0.000 1.045 175 S CB -0.372 62.826 63.200 -0.003 0.000 0.784 175 S HN 0.161 nan 8.310 nan 0.000 0.453 176 S N 0.431 116.131 115.700 0.000 0.000 2.611 176 S HA 0.301 4.772 4.470 0.002 0.000 0.270 176 S C -2.143 172.460 174.600 0.005 0.000 1.131 176 S CA -0.798 57.406 58.200 0.006 0.000 0.826 176 S CB 1.320 64.528 63.200 0.014 0.000 1.095 176 S HN 0.303 nan 8.310 nan 0.000 0.461 177 D N 0.446 120.852 120.400 0.010 0.000 2.312 177 D HA 0.408 5.049 4.640 0.002 0.000 0.248 177 D C 1.676 177.991 176.300 0.025 0.000 1.086 177 D CA 0.090 54.093 54.000 0.004 0.000 0.948 177 D CB 1.455 42.257 40.800 0.003 0.000 1.162 177 D HN 0.405 nan 8.370 nan 0.000 0.446 178 V N 0.548 120.459 119.914 -0.004 0.000 2.515 178 V HA -0.144 3.977 4.120 0.002 0.000 0.250 178 V C 1.765 177.936 176.094 0.128 0.000 1.058 178 V CA 1.796 64.101 62.300 0.008 0.000 1.064 178 V CB -1.210 30.520 31.823 -0.155 0.000 0.675 178 V HN 0.582 nan 8.190 nan 0.000 0.461 179 S N 0.056 115.803 115.700 0.079 0.000 2.547 179 S HA -0.062 4.409 4.470 0.002 0.000 0.235 179 S C 0.868 175.604 174.600 0.227 0.000 0.980 179 S CA 0.728 59.032 58.200 0.172 0.000 0.941 179 S CB -0.769 62.471 63.200 0.067 0.000 0.763 179 S HN 0.687 nan 8.310 nan 0.000 0.532 180 E N 2.371 122.670 120.200 0.165 0.000 2.081 180 E HA 0.209 4.560 4.350 0.002 0.000 0.270 180 E C -0.298 176.303 176.600 0.001 0.000 1.180 180 E CA 0.006 56.453 56.400 0.078 0.000 0.926 180 E CB 0.181 29.912 29.700 0.052 0.000 1.035 180 E HN 0.369 nan 8.360 nan 0.000 0.418 181 R N 4.014 124.452 120.500 -0.102 0.000 2.316 181 R HA 0.211 4.552 4.340 0.002 0.000 0.314 181 R C 0.003 176.185 176.300 -0.197 0.000 1.069 181 R CA -0.228 55.679 56.100 -0.321 0.000 0.959 181 R CB 0.426 30.571 30.300 -0.258 0.000 0.987 181 R HN 0.449 nan 8.270 nan 0.000 0.446 182 L N 2.569 123.662 121.223 -0.217 0.000 2.468 182 L HA 0.213 4.554 4.340 0.002 0.000 0.254 182 L C 0.552 177.350 176.870 -0.120 0.000 1.171 182 L CA -0.481 54.293 54.840 -0.110 0.000 0.809 182 L CB 0.501 42.515 42.059 -0.074 0.000 1.155 182 L HN 0.453 nan 8.230 nan 0.000 0.473 183 Q N 1.255 121.012 119.800 -0.071 0.000 2.306 183 Q HA 0.591 4.932 4.340 0.002 0.000 0.265 183 Q C -0.937 174.913 176.000 -0.250 0.000 1.022 183 Q CA -0.547 55.142 55.803 -0.190 0.000 0.853 183 Q CB 3.006 31.672 28.738 -0.121 0.000 1.327 183 Q HN 0.496 nan 8.270 nan 0.000 0.449 184 M N 2.444 121.744 119.600 -0.500 0.000 2.321 184 M HA 0.577 5.058 4.480 0.002 0.000 0.315 184 M C -1.966 173.967 176.300 -0.612 0.000 1.052 184 M CA -0.498 54.592 55.300 -0.349 0.000 0.936 184 M CB 1.075 33.562 32.600 -0.188 0.000 1.639 184 M HN 0.603 nan 8.290 nan 0.000 0.433 185 F N 0.959 120.904 119.950 -0.007 0.000 2.588 185 F HA 0.427 4.955 4.527 0.002 0.000 0.314 185 F C -0.458 175.340 175.800 -0.003 0.000 1.069 185 F CA -0.921 57.077 58.000 -0.004 0.000 0.931 185 F CB 1.361 40.358 39.000 -0.005 0.000 1.260 185 F HN 0.474 nan 8.300 nan 0.000 0.465 186 D N 0.893 121.400 120.400 0.178 0.000 2.425 186 D HA 0.049 4.690 4.640 0.002 0.000 0.247 186 D C -0.489 175.867 176.300 0.093 0.000 1.147 186 D CA 0.221 54.281 54.000 0.099 0.000 0.879 186 D CB 0.484 41.327 40.800 0.072 0.000 1.179 186 D HN 0.309 nan 8.370 nan 0.000 0.456 187 D N 2.895 123.331 120.400 0.060 0.000 2.346 187 D HA 0.053 4.694 4.640 0.002 0.000 0.260 187 D C -1.685 174.631 176.300 0.026 0.000 1.252 187 D CA -1.961 52.063 54.000 0.041 0.000 0.895 187 D CB 1.211 42.027 40.800 0.027 0.000 1.097 187 D HN 0.086 nan 8.370 nan 0.000 0.489 188 P HA -0.161 nan 4.420 nan 0.000 0.216 188 P C 1.254 178.559 177.300 0.008 0.000 1.150 188 P CA 1.201 64.308 63.100 0.012 0.000 0.843 188 P CB 0.327 32.028 31.700 0.001 0.000 0.787 189 R N -0.102 120.402 120.500 0.006 0.000 2.107 189 R HA -0.041 4.300 4.340 0.002 0.000 0.223 189 R C 0.873 177.176 176.300 0.005 0.000 1.138 189 R CA 1.280 57.383 56.100 0.005 0.000 0.900 189 R CB -1.114 29.189 30.300 0.005 0.000 0.814 189 R HN 0.354 nan 8.270 nan 0.000 0.437 190 N N 1.724 120.427 118.700 0.005 0.000 2.437 190 N HA 0.078 4.819 4.740 0.002 0.000 0.259 190 N C -0.246 175.263 175.510 -0.002 0.000 0.983 190 N CA -0.200 52.850 53.050 0.000 0.000 0.937 190 N CB 2.081 40.566 38.487 -0.003 0.000 1.122 190 N HN -0.038 nan 8.380 nan 0.000 0.499 191 K N 1.850 122.249 120.400 -0.002 0.000 2.442 191 K HA -0.116 4.205 4.320 0.002 0.000 0.198 191 K C 2.046 178.631 176.600 -0.024 0.000 1.044 191 K CA 0.922 57.208 56.287 -0.003 0.000 0.948 191 K CB 0.102 32.604 32.500 0.004 0.000 0.762 191 K HN 0.637 nan 8.250 nan 0.000 0.472 192 R N -1.285 119.193 120.500 -0.037 0.000 2.115 192 R HA 0.032 4.373 4.340 0.002 0.000 0.230 192 R C 1.095 177.351 176.300 -0.074 0.000 1.111 192 R CA 1.179 57.235 56.100 -0.072 0.000 0.976 192 R CB -0.332 29.932 30.300 -0.059 0.000 0.870 192 R HN 0.100 nan 8.270 nan 0.000 0.445 193 G N 0.372 109.149 108.800 -0.038 0.000 2.753 193 G HA2 0.535 4.496 3.960 0.002 0.000 0.285 193 G HA3 0.535 4.496 3.960 0.002 0.000 0.285 193 G C -1.418 173.479 174.900 -0.005 0.000 1.344 193 G CA -0.524 44.561 45.100 -0.025 0.000 1.050 193 G HN 0.050 nan 8.290 nan 0.000 0.532 194 V N -0.777 119.142 119.914 0.008 0.000 3.114 194 V HA 0.636 4.757 4.120 0.002 0.000 0.308 194 V C -1.169 174.954 176.094 0.048 0.000 1.168 194 V CA -0.940 61.378 62.300 0.031 0.000 1.015 194 V CB 2.130 33.964 31.823 0.019 0.000 1.050 194 V HN 0.591 nan 8.190 nan 0.000 0.433 195 I N 5.250 125.874 120.570 0.089 0.000 2.378 195 I HA 0.491 4.662 4.170 0.002 0.000 0.291 195 I C -0.831 175.375 176.117 0.149 0.000 0.992 195 I CA -0.482 60.882 61.300 0.105 0.000 1.154 195 I CB 1.818 39.883 38.000 0.109 0.000 1.315 195 I HN 0.436 nan 8.210 nan 0.000 0.448 196 I N 6.853 127.484 120.570 0.102 0.000 2.371 196 I HA 0.217 4.389 4.170 0.002 0.000 0.282 196 I C 0.249 176.430 176.117 0.106 0.000 1.031 196 I CA -0.507 60.849 61.300 0.093 0.000 1.180 196 I CB 0.914 38.937 38.000 0.038 0.000 1.336 196 I HN 0.464 nan 8.210 nan 0.000 0.467 197 K N 5.310 125.822 120.400 0.186 0.000 2.416 197 K HA 0.306 4.627 4.320 0.002 0.000 0.283 197 K C 1.113 177.764 176.600 0.085 0.000 1.037 197 K CA 0.987 57.364 56.287 0.150 0.000 0.995 197 K CB 0.412 33.067 32.500 0.259 0.000 0.938 197 K HN 0.884 nan 8.250 nan 0.000 0.475 198 G N 3.017 111.846 108.800 0.049 0.000 2.213 198 G HA2 -0.248 3.713 3.960 0.002 0.000 0.236 198 G HA3 -0.248 3.713 3.960 0.002 0.000 0.236 198 G C -0.278 174.633 174.900 0.018 0.000 0.991 198 G CA 0.019 45.137 45.100 0.029 0.000 0.629 198 G HN 0.568 nan 8.290 nan 0.000 0.517 199 L N 1.807 123.041 121.223 0.019 0.000 2.462 199 L HA 0.699 5.040 4.340 0.002 0.000 0.272 199 L C 0.477 177.345 176.870 -0.003 0.000 1.166 199 L CA -0.657 54.187 54.840 0.008 0.000 0.880 199 L CB 0.892 42.956 42.059 0.008 0.000 1.142 199 L HN 0.316 nan 8.230 nan 0.000 0.473 200 E N 3.975 124.168 120.200 -0.012 0.000 2.331 200 E HA 0.276 4.627 4.350 0.002 0.000 0.272 200 E C -1.093 175.484 176.600 -0.039 0.000 1.036 200 E CA 0.108 56.496 56.400 -0.021 0.000 0.864 200 E CB 0.662 30.350 29.700 -0.020 0.000 1.035 200 E HN 0.615 nan 8.360 nan 0.000 0.408 201 E N 4.015 124.194 120.200 -0.036 0.000 2.235 201 E HA 0.300 4.652 4.350 0.002 0.000 0.252 201 E C -0.522 176.053 176.600 -0.043 0.000 0.886 201 E CA -0.335 56.038 56.400 -0.046 0.000 0.767 201 E CB 1.153 30.835 29.700 -0.030 0.000 1.205 201 E HN 0.484 nan 8.360 nan 0.000 0.421 202 I N 2.283 122.821 120.570 -0.053 0.000 2.395 202 I HA 0.128 4.299 4.170 0.002 0.000 0.289 202 I C 0.374 176.460 176.117 -0.052 0.000 1.023 202 I CA -0.237 61.039 61.300 -0.039 0.000 1.350 202 I CB 1.259 39.240 38.000 -0.031 0.000 1.409 202 I HN 0.310 nan 8.210 nan 0.000 0.507 203 T N 6.039 120.539 114.554 -0.090 0.000 2.780 203 T HA 0.245 4.596 4.350 0.002 0.000 0.294 203 T C 0.020 174.552 174.700 -0.279 0.000 0.949 203 T CA -0.389 61.584 62.100 -0.212 0.000 1.074 203 T CB 0.977 69.627 68.868 -0.362 0.000 0.910 203 T HN 0.218 nan 8.240 nan 0.000 0.501 204 V N 5.726 125.576 119.914 -0.107 0.000 2.334 204 V HA 0.152 4.273 4.120 0.002 0.000 0.267 204 V C 1.206 177.348 176.094 0.080 0.000 1.040 204 V CA -0.565 61.774 62.300 0.064 0.000 0.866 204 V CB 0.250 32.267 31.823 0.324 0.000 1.019 204 V HN 0.944 nan 8.190 nan 0.000 0.468 205 H N 3.792 122.924 119.070 0.103 0.000 2.428 205 H HA 0.081 4.638 4.556 0.002 0.000 0.296 205 H C 0.716 176.010 175.328 -0.056 0.000 1.062 205 H CA 1.127 57.201 56.048 0.043 0.000 1.350 205 H CB 0.535 30.288 29.762 -0.015 0.000 1.403 205 H HN 0.767 nan 8.280 nan 0.000 0.533 206 N N -0.257 118.310 118.700 -0.222 0.000 2.927 206 N HA 0.008 4.749 4.740 0.002 0.000 0.248 206 N C 0.442 175.365 175.510 -0.977 0.000 1.443 206 N CA -0.610 52.018 53.050 -0.704 0.000 0.870 206 N CB 1.702 40.033 38.487 -0.259 0.000 1.444 206 N HN -0.031 nan 8.380 nan 0.000 0.519 207 K N -0.471 119.317 120.400 -1.020 0.000 2.281 207 K HA -0.110 4.211 4.320 0.002 0.000 0.203 207 K C 0.009 176.642 176.600 0.054 0.000 1.046 207 K CA 1.364 57.413 56.287 -0.397 0.000 0.938 207 K CB -0.217 32.160 32.500 -0.205 0.000 0.737 207 K HN 0.430 nan 8.250 nan 0.000 0.458 208 D N 1.357 121.752 120.400 -0.007 0.000 2.349 208 D HA -0.032 4.609 4.640 0.002 0.000 0.224 208 D C 0.964 177.310 176.300 0.076 0.000 1.029 208 D CA 0.596 54.667 54.000 0.118 0.000 0.879 208 D CB 0.344 41.185 40.800 0.068 0.000 0.906 208 D HN 0.483 nan 8.370 nan 0.000 0.528 209 E N -0.104 120.104 120.200 0.013 0.000 2.431 209 E HA 0.001 4.352 4.350 0.002 0.000 0.200 209 E C 2.131 178.723 176.600 -0.013 0.000 0.995 209 E CA -0.089 56.321 56.400 0.017 0.000 0.915 209 E CB 0.790 30.517 29.700 0.046 0.000 0.930 209 E HN -0.017 nan 8.360 nan 0.000 0.496 210 V N 1.141 121.042 119.914 -0.022 0.000 2.231 210 V HA -0.320 3.801 4.120 0.002 0.000 0.248 210 V C 2.093 177.996 176.094 -0.319 0.000 1.054 210 V CA 2.072 64.313 62.300 -0.098 0.000 1.015 210 V CB -0.627 31.172 31.823 -0.041 0.000 0.638 210 V HN 0.340 nan 8.190 nan 0.000 0.444 211 Y N 0.657 120.508 120.300 -0.748 0.000 2.114 211 Y HA -0.300 4.251 4.550 0.002 0.000 0.282 211 Y C 2.737 178.427 175.900 -0.350 0.000 1.165 211 Y CA 2.135 59.757 58.100 -0.796 0.000 1.148 211 Y CB -0.437 37.425 38.460 -0.997 0.000 0.972 211 Y HN 0.291 nan 8.280 nan 0.000 0.504 212 Q N -0.336 119.315 119.800 -0.248 0.000 2.124 212 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 212 Q C 2.342 178.219 176.000 -0.205 0.000 0.977 212 Q CA 1.973 57.646 55.803 -0.217 0.000 0.850 212 Q CB -0.224 28.470 28.738 -0.073 0.000 0.901 212 Q HN 0.576 nan 8.270 nan 0.000 0.429 213 I N 0.449 120.931 120.570 -0.147 0.000 2.226 213 I HA -0.304 3.867 4.170 0.002 0.000 0.245 213 I C 2.139 178.200 176.117 -0.093 0.000 1.100 213 I CA 1.019 62.272 61.300 -0.079 0.000 1.374 213 I CB -0.251 37.745 38.000 -0.008 0.000 1.057 213 I HN 0.221 nan 8.210 nan 0.000 0.413 214 L N 0.184 121.308 121.223 -0.165 0.000 2.046 214 L HA -0.208 4.133 4.340 0.002 0.000 0.208 214 L C 2.515 179.247 176.870 -0.230 0.000 1.077 214 L CA 1.344 56.090 54.840 -0.157 0.000 0.747 214 L CB -0.647 41.270 42.059 -0.237 0.000 0.896 214 L HN 0.273 nan 8.230 nan 0.000 0.432 215 E N 0.251 120.209 120.200 -0.404 0.000 2.049 215 E HA -0.236 4.115 4.350 0.002 0.000 0.198 215 E C 2.196 178.680 176.600 -0.193 0.000 1.007 215 E CA 1.264 57.437 56.400 -0.378 0.000 0.809 215 E CB 0.197 29.607 29.700 -0.484 0.000 0.749 215 E HN 0.276 nan 8.360 nan 0.000 0.450 216 K N -0.361 119.949 120.400 -0.150 0.000 2.057 216 K HA -0.103 4.218 4.320 0.002 0.000 0.207 216 K C 2.135 178.696 176.600 -0.065 0.000 1.049 216 K CA 1.186 57.419 56.287 -0.090 0.000 0.931 216 K CB -0.946 31.513 32.500 -0.069 0.000 0.714 216 K HN 0.238 nan 8.250 nan 0.000 0.440 217 G N 1.530 110.301 108.800 -0.049 0.000 2.459 217 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 217 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 217 G C 1.776 176.665 174.900 -0.019 0.000 1.183 217 G CA 1.596 46.691 45.100 -0.007 0.000 0.776 217 G HN 0.387 nan 8.290 nan 0.000 0.552 218 A N 1.290 124.084 122.820 -0.044 0.000 1.892 218 A HA 0.105 4.426 4.320 0.002 0.000 0.218 218 A C 2.863 180.418 177.584 -0.048 0.000 1.188 218 A CA 2.745 54.756 52.037 -0.043 0.000 0.631 218 A CB -0.999 17.959 19.000 -0.069 0.000 0.822 218 A HN 0.958 nan 8.150 nan 0.000 0.447 219 A N -0.275 122.508 122.820 -0.061 0.000 1.883 219 A HA -0.200 4.121 4.320 0.002 0.000 0.217 219 A C 2.125 179.667 177.584 -0.069 0.000 1.186 219 A CA 1.899 53.900 52.037 -0.061 0.000 0.624 219 A CB -0.444 18.519 19.000 -0.061 0.000 0.822 219 A HN 0.472 nan 8.150 nan 0.000 0.444 220 K N -0.605 119.755 120.400 -0.067 0.000 2.057 220 K HA -0.115 4.206 4.320 0.002 0.000 0.207 220 K C 2.140 178.662 176.600 -0.130 0.000 1.049 220 K CA 0.999 57.233 56.287 -0.088 0.000 0.931 220 K CB -0.360 32.102 32.500 -0.062 0.000 0.714 220 K HN 0.364 nan 8.250 nan 0.000 0.440 221 R N 0.545 120.994 120.500 -0.085 0.000 2.096 221 R HA -0.099 4.242 4.340 0.002 0.000 0.240 221 R C 2.337 178.558 176.300 -0.131 0.000 1.139 221 R CA 1.625 57.678 56.100 -0.078 0.000 0.952 221 R CB -1.018 29.293 30.300 0.018 0.000 0.854 221 R HN 0.268 nan 8.270 nan 0.000 0.436 222 T N 0.368 114.866 114.554 -0.093 0.000 2.720 222 T HA -0.169 4.182 4.350 0.002 0.000 0.268 222 T C 1.978 176.595 174.700 -0.138 0.000 1.037 222 T CA 2.174 64.220 62.100 -0.091 0.000 1.144 222 T CB -0.397 68.433 68.868 -0.063 0.000 0.864 222 T HN 0.566 nan 8.240 nan 0.000 0.444 223 T N 0.877 115.335 114.554 -0.161 0.000 2.857 223 T HA 0.095 4.446 4.350 0.002 0.000 0.266 223 T C 2.262 176.788 174.700 -0.290 0.000 1.048 223 T CA 1.207 63.199 62.100 -0.180 0.000 1.139 223 T CB -0.536 68.244 68.868 -0.146 0.000 0.874 223 T HN 0.300 nan 8.240 nan 0.000 0.455 224 A N 2.122 124.679 122.820 -0.438 0.000 1.892 224 A HA 0.170 4.492 4.320 0.002 0.000 0.218 224 A C 2.907 180.063 177.584 -0.713 0.000 1.188 224 A CA 2.463 54.006 52.037 -0.823 0.000 0.631 224 A CB -1.614 16.554 19.000 -1.386 0.000 0.822 224 A HN 0.893 nan 8.150 nan 0.000 0.447 225 A N -1.186 121.376 122.820 -0.429 0.000 1.883 225 A HA -0.144 4.178 4.320 0.002 0.000 0.217 225 A C 2.321 179.809 177.584 -0.160 0.000 1.186 225 A CA 2.499 54.431 52.037 -0.174 0.000 0.624 225 A CB -1.442 17.521 19.000 -0.061 0.000 0.822 225 A HN 0.461 nan 8.150 nan 0.000 0.444 226 T N -0.012 114.443 114.554 -0.165 0.000 2.684 226 T HA -0.131 4.220 4.350 0.002 0.000 0.267 226 T C 1.666 176.286 174.700 -0.133 0.000 1.036 226 T CA 1.789 63.815 62.100 -0.122 0.000 1.148 226 T CB -0.293 68.509 68.868 -0.110 0.000 0.863 226 T HN 0.252 nan 8.240 nan 0.000 0.436 227 L N -0.630 120.475 121.223 -0.196 0.000 2.270 227 L HA 0.296 4.637 4.340 0.002 0.000 0.210 227 L C 0.802 177.557 176.870 -0.193 0.000 1.104 227 L CA 1.083 55.815 54.840 -0.180 0.000 0.804 227 L CB -0.294 41.645 42.059 -0.199 0.000 0.937 227 L HN 0.237 nan 8.230 nan 0.000 0.450 228 M N -0.119 119.309 119.600 -0.286 0.000 2.243 228 M HA 0.294 4.776 4.480 0.002 0.000 0.324 228 M C -0.631 175.597 176.300 -0.121 0.000 1.031 228 M CA -0.662 54.457 55.300 -0.301 0.000 0.949 228 M CB 1.483 33.606 32.600 -0.795 0.000 1.615 228 M HN -0.098 nan 8.290 nan 0.000 0.430 229 N N 2.443 121.165 118.700 0.036 0.000 2.411 229 N HA 0.136 4.877 4.740 0.002 0.000 0.261 229 N C 0.575 176.181 175.510 0.159 0.000 1.248 229 N CA 0.600 53.708 53.050 0.097 0.000 0.885 229 N CB 0.509 39.068 38.487 0.120 0.000 1.062 229 N HN 0.953 nan 8.380 nan 0.000 0.471 230 A N 1.514 124.393 122.820 0.098 0.000 2.748 230 A HA -0.301 4.020 4.320 0.002 0.000 0.297 230 A C 1.229 178.892 177.584 0.132 0.000 1.508 230 A CA 1.122 53.215 52.037 0.093 0.000 0.799 230 A CB -2.509 16.534 19.000 0.071 0.000 1.011 230 A HN 0.825 nan 8.150 nan 0.000 0.500 231 Y N 1.496 121.778 120.300 -0.029 0.000 2.069 231 Y HA -0.323 4.228 4.550 0.002 0.000 0.278 231 Y C 2.651 178.541 175.900 -0.016 0.000 1.175 231 Y CA 3.352 61.398 58.100 -0.091 0.000 1.134 231 Y CB -0.331 37.955 38.460 -0.290 0.000 0.965 231 Y HN 0.958 nan 8.280 nan 0.000 0.498 232 S N -1.699 114.012 115.700 0.019 0.000 2.419 232 S HA -0.170 4.301 4.470 0.002 0.000 0.233 232 S C 1.910 176.442 174.600 -0.113 0.000 1.016 232 S CA 1.473 59.642 58.200 -0.051 0.000 0.974 232 S CB -0.569 62.648 63.200 0.029 0.000 0.786 232 S HN 0.414 nan 8.310 nan 0.000 0.492 233 S N 1.212 116.859 115.700 -0.087 0.000 2.456 233 S HA 0.247 4.718 4.470 0.002 0.000 0.224 233 S C 1.639 176.147 174.600 -0.155 0.000 1.035 233 S CA -0.104 58.034 58.200 -0.104 0.000 0.940 233 S CB -0.007 63.156 63.200 -0.063 0.000 0.799 233 S HN 0.530 nan 8.310 nan 0.000 0.508 234 R N 1.665 122.087 120.500 -0.130 0.000 2.393 234 R HA 0.218 4.559 4.340 0.002 0.000 0.244 234 R C 0.131 176.269 176.300 -0.271 0.000 0.920 234 R CA 0.001 55.995 56.100 -0.177 0.000 1.076 234 R CB 0.402 30.646 30.300 -0.093 0.000 1.119 234 R HN 0.332 nan 8.270 nan 0.000 0.524 235 S N 0.052 115.556 115.700 -0.327 0.000 2.593 235 S HA 0.366 4.837 4.470 0.002 0.000 0.297 235 S C -0.445 173.936 174.600 -0.366 0.000 1.112 235 S CA -0.852 57.143 58.200 -0.341 0.000 1.043 235 S CB 1.651 64.438 63.200 -0.688 0.000 1.054 235 S HN 0.124 nan 8.310 nan 0.000 0.516 236 H N 1.528 120.585 119.070 -0.022 0.000 2.459 236 H HA 0.550 5.107 4.556 0.002 0.000 0.332 236 H C -0.324 175.039 175.328 0.058 0.000 1.094 236 H CA -0.462 55.603 56.048 0.029 0.000 1.224 236 H CB 1.689 31.493 29.762 0.070 0.000 1.449 236 H HN 0.832 nan 8.280 nan 0.000 0.484 237 S N 1.929 117.731 115.700 0.170 0.000 2.478 237 S HA 0.430 4.901 4.470 0.002 0.000 0.312 237 S C -0.330 174.363 174.600 0.154 0.000 1.094 237 S CA -0.843 57.451 58.200 0.157 0.000 1.081 237 S CB 1.608 64.890 63.200 0.136 0.000 1.007 237 S HN 0.269 nan 8.310 nan 0.000 0.475 238 V N 4.423 124.420 119.914 0.138 0.000 2.275 238 V HA 0.380 4.501 4.120 0.002 0.000 0.272 238 V C -0.998 175.166 176.094 0.117 0.000 1.028 238 V CA -0.543 61.819 62.300 0.103 0.000 0.810 238 V CB 0.044 31.903 31.823 0.060 0.000 1.043 238 V HN 0.900 nan 8.190 nan 0.000 0.453 239 F N 4.372 124.330 119.950 0.012 0.000 2.375 239 F HA 0.528 5.056 4.527 0.002 0.000 0.362 239 F C 0.741 176.542 175.800 0.001 0.000 1.129 239 F CA 0.011 58.020 58.000 0.014 0.000 1.154 239 F CB 0.787 39.796 39.000 0.015 0.000 1.205 239 F HN 0.420 nan 8.300 nan 0.000 0.513 240 S N 4.451 120.143 115.700 -0.013 0.000 2.608 240 S HA 0.686 5.157 4.470 0.002 0.000 0.291 240 S C -0.876 173.751 174.600 0.044 0.000 1.146 240 S CA -0.782 57.442 58.200 0.040 0.000 1.043 240 S CB 2.009 65.195 63.200 -0.024 0.000 1.037 240 S HN 0.541 nan 8.310 nan 0.000 0.520 241 V N 2.802 122.776 119.914 0.100 0.000 2.524 241 V HA 0.559 4.680 4.120 0.002 0.000 0.297 241 V C -0.934 175.190 176.094 0.049 0.000 1.035 241 V CA -0.145 62.215 62.300 0.101 0.000 0.867 241 V CB 1.581 33.509 31.823 0.175 0.000 1.004 241 V HN 0.912 nan 8.190 nan 0.000 0.426 242 T N 8.395 122.973 114.554 0.041 0.000 2.794 242 T HA 0.620 4.971 4.350 0.002 0.000 0.280 242 T C -0.204 174.527 174.700 0.051 0.000 0.987 242 T CA -0.103 62.011 62.100 0.025 0.000 0.993 242 T CB 1.084 69.982 68.868 0.050 0.000 0.939 242 T HN 0.573 nan 8.240 nan 0.000 0.449 243 I N 3.567 124.134 120.570 -0.005 0.000 2.428 243 I HA 0.240 4.411 4.170 0.002 0.000 0.279 243 I C -0.328 175.797 176.117 0.013 0.000 1.040 243 I CA -0.799 60.523 61.300 0.037 0.000 1.171 243 I CB 0.531 38.514 38.000 -0.028 0.000 1.312 243 I HN 0.609 nan 8.210 nan 0.000 0.470 244 H N 6.604 125.700 119.070 0.043 0.000 2.819 244 H HA 0.441 4.998 4.556 0.002 0.000 0.303 244 H C -0.299 175.071 175.328 0.070 0.000 1.058 244 H CA 0.570 56.638 56.048 0.034 0.000 1.471 244 H CB 0.661 30.436 29.762 0.022 0.000 1.480 244 H HN 0.443 nan 8.280 nan 0.000 0.517 245 M N 2.823 122.490 119.600 0.111 0.000 2.535 245 M HA 0.367 4.848 4.480 0.002 0.000 0.314 245 M C -0.534 175.812 176.300 0.076 0.000 1.153 245 M CA -0.730 54.635 55.300 0.109 0.000 0.924 245 M CB 2.380 35.006 32.600 0.043 0.000 1.710 245 M HN 0.384 nan 8.290 nan 0.000 0.451 246 K N 3.376 123.826 120.400 0.084 0.000 2.601 246 K HA 0.337 4.658 4.320 0.002 0.000 0.249 246 K C -1.637 174.994 176.600 0.052 0.000 0.966 246 K CA -0.278 56.043 56.287 0.056 0.000 0.827 246 K CB 1.687 34.220 32.500 0.054 0.000 1.178 246 K HN 0.878 nan 8.250 nan 0.000 0.437 247 E N 2.006 122.226 120.200 0.033 0.000 2.244 247 E HA 0.409 4.760 4.350 0.002 0.000 0.266 247 E C -0.958 175.655 176.600 0.022 0.000 0.914 247 E CA -0.923 55.495 56.400 0.030 0.000 0.794 247 E CB 1.851 31.562 29.700 0.019 0.000 1.210 247 E HN 0.496 nan 8.360 nan 0.000 0.414 248 T N -0.764 113.803 114.554 0.021 0.000 2.812 248 T HA 0.343 4.694 4.350 0.002 0.000 0.282 248 T C 0.457 175.165 174.700 0.014 0.000 0.990 248 T CA -0.574 61.536 62.100 0.016 0.000 0.960 248 T CB 1.254 70.132 68.868 0.017 0.000 0.948 248 T HN 0.622 nan 8.240 nan 0.000 0.438 249 T N 1.230 115.790 114.554 0.011 0.000 2.640 249 T HA 0.205 4.556 4.350 0.002 0.000 0.316 249 T C 1.372 176.078 174.700 0.009 0.000 1.036 249 T CA -0.571 61.535 62.100 0.009 0.000 1.009 249 T CB 0.145 69.018 68.868 0.007 0.000 1.017 249 T HN 0.692 nan 8.240 nan 0.000 0.530 250 I N -0.262 120.313 120.570 0.009 0.000 2.830 250 I HA -0.054 4.117 4.170 0.002 0.000 0.263 250 I C 0.894 177.015 176.117 0.008 0.000 1.230 250 I CA 1.187 62.492 61.300 0.008 0.000 1.480 250 I CB -0.126 37.879 38.000 0.008 0.000 1.095 250 I HN 0.533 nan 8.210 nan 0.000 0.455 251 D N 0.617 121.021 120.400 0.007 0.000 2.340 251 D HA 0.187 4.828 4.640 0.002 0.000 0.217 251 D C 1.543 177.847 176.300 0.007 0.000 1.081 251 D CA 0.906 54.910 54.000 0.006 0.000 0.842 251 D CB 0.591 41.395 40.800 0.006 0.000 0.934 251 D HN 0.479 nan 8.370 nan 0.000 0.511 252 G N 1.325 110.130 108.800 0.008 0.000 2.225 252 G HA2 -0.314 3.647 3.960 0.002 0.000 0.254 252 G HA3 -0.314 3.647 3.960 0.002 0.000 0.254 252 G C 0.400 175.305 174.900 0.008 0.000 0.988 252 G CA 0.261 45.366 45.100 0.008 0.000 0.625 252 G HN 0.430 nan 8.290 nan 0.000 0.527 253 E N 1.084 121.288 120.200 0.008 0.000 2.398 253 E HA 0.356 4.707 4.350 0.002 0.000 0.263 253 E C -0.140 176.466 176.600 0.009 0.000 1.046 253 E CA 0.049 56.453 56.400 0.007 0.000 0.908 253 E CB 0.230 29.933 29.700 0.006 0.000 0.963 253 E HN 0.509 nan 8.360 nan 0.000 0.431 254 E N 3.591 123.796 120.200 0.009 0.000 2.176 254 E HA 0.296 4.647 4.350 0.002 0.000 0.267 254 E C -0.865 175.740 176.600 0.009 0.000 0.893 254 E CA -0.531 55.876 56.400 0.011 0.000 0.761 254 E CB 1.418 31.126 29.700 0.013 0.000 1.133 254 E HN 0.399 nan 8.360 nan 0.000 0.409 255 L N 3.618 124.846 121.223 0.008 0.000 2.280 255 L HA 0.420 4.761 4.340 0.002 0.000 0.287 255 L C 0.005 176.876 176.870 0.002 0.000 1.023 255 L CA -1.065 53.775 54.840 0.001 0.000 0.819 255 L CB 0.981 43.037 42.059 -0.005 0.000 1.212 255 L HN 0.310 nan 8.230 nan 0.000 0.420 256 V N 1.496 121.410 119.914 -0.001 0.000 2.732 256 V HA 0.774 4.895 4.120 0.002 0.000 0.310 256 V C -0.514 175.565 176.094 -0.026 0.000 1.053 256 V CA -0.648 61.653 62.300 0.003 0.000 0.957 256 V CB 1.717 33.551 31.823 0.020 0.000 1.018 256 V HN 0.887 nan 8.190 nan 0.000 0.452 257 K N 3.510 123.887 120.400 -0.039 0.000 2.543 257 K HA 0.674 4.995 4.320 0.002 0.000 0.255 257 K C -1.846 174.682 176.600 -0.120 0.000 0.934 257 K CA -0.781 55.452 56.287 -0.091 0.000 0.810 257 K CB 2.378 34.812 32.500 -0.111 0.000 1.315 257 K HN 0.680 nan 8.250 nan 0.000 0.433 258 I N 1.649 122.118 120.570 -0.168 0.000 2.389 258 I HA 0.432 4.604 4.170 0.002 0.000 0.288 258 I C -0.099 175.901 176.117 -0.195 0.000 0.999 258 I CA -0.820 60.331 61.300 -0.248 0.000 1.129 258 I CB 2.165 39.969 38.000 -0.327 0.000 1.288 258 I HN 0.867 nan 8.210 nan 0.000 0.444 259 G N 5.085 113.782 108.800 -0.170 0.000 2.530 259 G HA2 0.572 4.533 3.960 0.002 0.000 0.316 259 G HA3 0.572 4.533 3.960 0.002 0.000 0.316 259 G C -1.324 173.526 174.900 -0.083 0.000 1.298 259 G CA -0.541 44.489 45.100 -0.116 0.000 0.948 259 G HN 0.533 nan 8.290 nan 0.000 0.486 260 K N 1.835 122.206 120.400 -0.049 0.000 2.397 260 K HA 0.589 4.910 4.320 0.002 0.000 0.253 260 K C -1.665 174.932 176.600 -0.004 0.000 0.932 260 K CA -0.863 55.408 56.287 -0.026 0.000 0.795 260 K CB 2.029 34.512 32.500 -0.028 0.000 1.159 260 K HN 0.338 nan 8.250 nan 0.000 0.424 261 L N 4.082 125.312 121.223 0.011 0.000 2.319 261 L HA 0.452 4.793 4.340 0.002 0.000 0.281 261 L C -1.598 175.290 176.870 0.031 0.000 1.005 261 L CA -0.161 54.690 54.840 0.019 0.000 0.828 261 L CB 1.233 43.310 42.059 0.031 0.000 1.227 261 L HN 0.609 nan 8.230 nan 0.000 0.415 262 N N 5.596 124.291 118.700 -0.008 0.000 2.419 262 N HA 0.588 5.329 4.740 0.002 0.000 0.277 262 N C -1.286 174.197 175.510 -0.046 0.000 1.006 262 N CA -0.376 52.661 53.050 -0.022 0.000 0.923 262 N CB 1.373 39.806 38.487 -0.090 0.000 1.140 262 N HN 0.512 nan 8.380 nan 0.000 0.488 263 L N 2.606 123.847 121.223 0.029 0.000 2.301 263 L HA 0.452 4.793 4.340 0.002 0.000 0.278 263 L C -0.866 176.012 176.870 0.013 0.000 1.022 263 L CA -0.926 53.920 54.840 0.010 0.000 0.854 263 L CB 0.904 42.987 42.059 0.040 0.000 1.226 263 L HN 0.249 nan 8.230 nan 0.000 0.429 264 V N 1.526 121.396 119.914 -0.074 0.000 2.350 264 V HA 0.215 4.336 4.120 0.002 0.000 0.276 264 V C -0.177 175.978 176.094 0.101 0.000 1.028 264 V CA -0.469 61.826 62.300 -0.009 0.000 0.860 264 V CB 1.633 33.364 31.823 -0.152 0.000 0.990 264 V HN 0.573 nan 8.190 nan 0.000 0.453 265 D N 5.632 126.102 120.400 0.117 0.000 2.428 265 D HA 0.350 4.991 4.640 0.002 0.000 0.221 265 D C -0.070 176.307 176.300 0.130 0.000 1.123 265 D CA -0.168 53.894 54.000 0.105 0.000 0.869 265 D CB 0.801 41.639 40.800 0.063 0.000 1.032 265 D HN 0.380 nan 8.370 nan 0.000 0.506 266 L N 1.815 123.140 121.223 0.170 0.000 2.466 266 L HA 0.415 4.756 4.340 0.002 0.000 0.257 266 L C 1.212 178.042 176.870 -0.066 0.000 1.189 266 L CA -0.890 54.076 54.840 0.209 0.000 0.813 266 L CB 0.585 42.806 42.059 0.270 0.000 1.118 266 L HN 0.357 nan 8.230 nan 0.000 0.471 267 A N 0.719 123.350 122.820 -0.314 0.000 2.425 267 A HA 0.436 4.757 4.320 0.002 0.000 0.242 267 A C 0.578 177.994 177.584 -0.280 0.000 1.077 267 A CA 0.078 51.861 52.037 -0.424 0.000 0.781 267 A CB -0.009 18.574 19.000 -0.695 0.000 1.020 267 A HN 0.805 nan 8.150 nan 0.000 0.494 268 G N 0.270 108.925 108.800 -0.242 0.000 2.305 268 G HA2 0.313 4.274 3.960 0.002 0.000 0.243 268 G HA3 0.313 4.274 3.960 0.002 0.000 0.243 268 G C 1.054 175.788 174.900 -0.277 0.000 1.288 268 G CA 0.397 45.351 45.100 -0.243 0.000 0.901 268 G HN 1.464 nan 8.290 nan 0.000 0.516 269 S N 1.043 116.498 115.700 -0.408 0.000 2.555 269 S HA -0.054 4.417 4.470 0.002 0.000 0.230 269 S C 1.001 175.488 174.600 -0.187 0.000 0.978 269 S CA 0.598 58.553 58.200 -0.408 0.000 0.934 269 S CB -0.164 62.582 63.200 -0.756 0.000 0.766 269 S HN 0.784 nan 8.310 nan 0.000 0.533 270 E N 3.064 123.175 120.200 -0.148 0.000 2.360 270 E HA 0.238 4.589 4.350 0.002 0.000 0.269 270 E C -0.137 176.430 176.600 -0.056 0.000 1.022 270 E CA -0.228 56.123 56.400 -0.081 0.000 0.887 270 E CB 0.235 29.893 29.700 -0.070 0.000 0.990 270 E HN 0.800 nan 8.360 nan 0.000 0.426 288 I N -1.053 119.502 120.570 -0.025 0.000 2.359 288 I HA 0.490 4.661 4.170 0.002 0.000 0.294 288 I C -0.882 175.218 176.117 -0.028 0.000 0.987 288 I CA -0.308 60.981 61.300 -0.018 0.000 1.225 288 I CB 1.312 39.308 38.000 -0.006 0.000 1.366 288 I HN 0.424 nan 8.210 nan 0.000 0.466 289 N N 4.245 122.939 118.700 -0.011 0.000 2.609 289 N HA 0.094 4.835 4.740 0.002 0.000 0.234 289 N C 0.856 176.392 175.510 0.044 0.000 1.001 289 N CA -0.439 52.616 53.050 0.009 0.000 0.926 289 N CB 0.943 39.445 38.487 0.026 0.000 1.130 289 N HN 0.718 nan 8.380 nan 0.000 0.510 290 Q N 1.324 121.140 119.800 0.027 0.000 2.152 290 Q HA -0.133 4.208 4.340 0.002 0.000 0.206 290 Q C 1.236 177.255 176.000 0.031 0.000 0.985 290 Q CA 1.825 57.644 55.803 0.026 0.000 0.863 290 Q CB -0.084 28.663 28.738 0.014 0.000 0.904 290 Q HN 0.546 nan 8.270 nan 0.000 0.422 291 S N -0.603 115.121 115.700 0.040 0.000 2.387 291 S HA -0.054 4.418 4.470 0.002 0.000 0.226 291 S C 1.545 176.126 174.600 -0.031 0.000 1.026 291 S CA 0.865 59.041 58.200 -0.039 0.000 0.972 291 S CB -0.254 62.837 63.200 -0.181 0.000 0.814 291 S HN 0.395 nan 8.310 nan 0.000 0.477 292 L N 1.205 122.492 121.223 0.107 0.000 2.044 292 L HA 0.063 4.404 4.340 0.002 0.000 0.205 292 L C 1.923 178.859 176.870 0.109 0.000 1.075 292 L CA 1.331 56.261 54.840 0.151 0.000 0.747 292 L CB -0.642 41.528 42.059 0.184 0.000 0.903 292 L HN 0.179 nan 8.230 nan 0.000 0.435 293 L N -0.574 120.698 121.223 0.081 0.000 2.013 293 L HA -0.252 4.089 4.340 0.002 0.000 0.212 293 L C 2.502 179.404 176.870 0.053 0.000 1.073 293 L CA 2.369 57.249 54.840 0.067 0.000 0.753 293 L CB -1.460 40.626 42.059 0.044 0.000 0.890 293 L HN 0.324 nan 8.230 nan 0.000 0.432 294 T N -0.720 113.854 114.554 0.033 0.000 2.821 294 T HA -0.170 4.181 4.350 0.002 0.000 0.267 294 T C 1.836 176.540 174.700 0.007 0.000 1.046 294 T CA 1.156 63.263 62.100 0.011 0.000 1.139 294 T CB -0.313 68.559 68.868 0.005 0.000 0.871 294 T HN 0.171 nan 8.240 nan 0.000 0.454 295 L N 1.593 122.836 121.223 0.033 0.000 2.042 295 L HA 0.047 4.388 4.340 0.002 0.000 0.210 295 L C 2.500 179.400 176.870 0.051 0.000 1.076 295 L CA 2.001 56.865 54.840 0.039 0.000 0.749 295 L CB -1.133 40.969 42.059 0.072 0.000 0.893 295 L HN 0.282 nan 8.230 nan 0.000 0.432 296 G N -1.122 107.752 108.800 0.123 0.000 2.408 296 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 296 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 296 G C 1.740 176.621 174.900 -0.033 0.000 1.150 296 G CA 0.663 45.828 45.100 0.108 0.000 0.776 296 G HN 0.394 nan 8.290 nan 0.000 0.542 297 R N -0.316 120.169 120.500 -0.025 0.000 2.115 297 R HA 0.067 4.408 4.340 0.002 0.000 0.230 297 R C 2.592 178.817 176.300 -0.124 0.000 1.111 297 R CA 0.699 56.760 56.100 -0.065 0.000 0.976 297 R CB -0.340 29.933 30.300 -0.046 0.000 0.870 297 R HN 0.274 nan 8.270 nan 0.000 0.445 298 V N 1.165 120.995 119.914 -0.140 0.000 2.307 298 V HA -0.223 3.898 4.120 0.002 0.000 0.245 298 V C 2.168 178.144 176.094 -0.197 0.000 1.045 298 V CA 1.715 63.884 62.300 -0.219 0.000 1.024 298 V CB -0.300 31.413 31.823 -0.184 0.000 0.651 298 V HN 0.264 nan 8.190 nan 0.000 0.449 299 I N -0.230 120.233 120.570 -0.178 0.000 2.286 299 I HA -0.244 3.927 4.170 0.002 0.000 0.248 299 I C 2.520 178.515 176.117 -0.204 0.000 1.115 299 I CA 1.746 62.919 61.300 -0.213 0.000 1.392 299 I CB -0.568 37.239 38.000 -0.322 0.000 1.065 299 I HN 0.334 nan 8.210 nan 0.000 0.418 300 T N 0.723 115.164 114.554 -0.188 0.000 2.674 300 T HA -0.178 4.173 4.350 0.002 0.000 0.265 300 T C 2.096 176.720 174.700 -0.127 0.000 1.039 300 T CA 1.571 63.582 62.100 -0.149 0.000 1.150 300 T CB -0.354 68.446 68.868 -0.113 0.000 0.864 300 T HN 0.483 nan 8.240 nan 0.000 0.427 301 A N 1.215 123.952 122.820 -0.138 0.000 1.917 301 A HA -0.086 4.235 4.320 0.002 0.000 0.219 301 A C 2.206 179.713 177.584 -0.128 0.000 1.182 301 A CA 1.374 53.329 52.037 -0.136 0.000 0.633 301 A CB -0.846 18.038 19.000 -0.195 0.000 0.819 301 A HN 0.344 nan 8.150 nan 0.000 0.448 302 L N -0.582 120.555 121.223 -0.143 0.000 2.056 302 L HA -0.104 4.237 4.340 0.002 0.000 0.207 302 L C 2.599 179.416 176.870 -0.088 0.000 1.078 302 L CA 1.477 56.252 54.840 -0.107 0.000 0.749 302 L CB -0.803 41.197 42.059 -0.099 0.000 0.901 302 L HN 0.221 nan 8.230 nan 0.000 0.433 303 V N -0.842 119.010 119.914 -0.103 0.000 2.453 303 V HA -0.184 3.937 4.120 0.002 0.000 0.247 303 V C 1.891 177.940 176.094 -0.075 0.000 1.048 303 V CA 1.186 63.429 62.300 -0.095 0.000 1.049 303 V CB -0.471 31.281 31.823 -0.119 0.000 0.672 303 V HN 0.468 nan 8.190 nan 0.000 0.457 304 E N -0.092 120.064 120.200 -0.073 0.000 2.476 304 E HA 0.040 4.391 4.350 0.002 0.000 0.191 304 E C 0.371 176.944 176.600 -0.046 0.000 1.064 304 E CA -0.287 56.080 56.400 -0.055 0.000 0.866 304 E CB 0.140 29.809 29.700 -0.052 0.000 0.952 304 E HN 0.303 nan 8.360 nan 0.000 0.492 305 R N 0.036 120.507 120.500 -0.050 0.000 3.932 305 R HA -0.170 4.171 4.340 0.002 0.000 0.318 305 R C 0.382 176.664 176.300 -0.030 0.000 1.219 305 R CA 1.409 57.486 56.100 -0.038 0.000 0.889 305 R CB -3.331 26.952 30.300 -0.029 0.000 1.309 305 R HN 0.348 nan 8.270 nan 0.000 0.537 306 T N 1.011 115.544 114.554 -0.035 0.000 2.940 306 T HA 0.203 4.554 4.350 0.002 0.000 0.309 306 T C -0.109 174.584 174.700 -0.011 0.000 1.056 306 T CA -0.826 61.262 62.100 -0.019 0.000 1.137 306 T CB 1.169 70.025 68.868 -0.020 0.000 0.976 306 T HN 0.096 nan 8.240 nan 0.000 0.547 307 P HA -0.152 nan 4.420 nan 0.000 0.216 307 P C 0.371 177.712 177.300 0.069 0.000 1.150 307 P CA 1.306 64.427 63.100 0.036 0.000 0.843 307 P CB -0.141 31.584 31.700 0.041 0.000 0.787 308 H N -0.051 118.995 119.070 -0.039 0.000 2.489 308 H HA 0.432 4.989 4.556 0.002 0.000 0.322 308 H C -1.019 174.244 175.328 -0.108 0.000 1.091 308 H CA -0.686 55.331 56.048 -0.051 0.000 1.291 308 H CB 0.743 30.482 29.762 -0.038 0.000 1.436 308 H HN -0.305 nan 8.280 nan 0.000 0.480 309 V N 8.381 127.870 119.914 -0.710 0.000 2.409 309 V HA 0.261 4.382 4.120 0.002 0.000 0.291 309 V C -1.892 173.636 176.094 -0.944 0.000 1.020 309 V CA -1.535 60.303 62.300 -0.769 0.000 0.848 309 V CB 1.780 33.062 31.823 -0.900 0.000 0.990 309 V HN 0.864 nan 8.190 nan 0.000 0.430 310 P HA 0.057 nan 4.420 nan 0.000 0.246 310 P C 0.519 177.710 177.300 -0.183 0.000 1.686 310 P CA -0.062 62.825 63.100 -0.355 0.000 0.867 310 P CB -0.122 31.482 31.700 -0.161 0.000 1.733 311 Y N 1.268 121.500 120.300 -0.113 0.000 2.102 311 Y HA -0.219 4.333 4.550 0.002 0.000 0.280 311 Y C 2.470 178.355 175.900 -0.025 0.000 1.178 311 Y CA 1.636 59.704 58.100 -0.053 0.000 1.146 311 Y CB -1.176 37.259 38.460 -0.041 0.000 0.968 311 Y HN 0.080 nan 8.280 nan 0.000 0.504 312 R N 0.325 120.923 120.500 0.162 0.000 2.328 312 R HA -0.107 4.234 4.340 0.002 0.000 0.207 312 R C 1.471 177.809 176.300 0.063 0.000 1.056 312 R CA 0.835 56.996 56.100 0.102 0.000 1.016 312 R CB -0.278 30.083 30.300 0.102 0.000 0.872 312 R HN 0.513 nan 8.270 nan 0.000 0.471 313 E N 0.485 120.715 120.200 0.051 0.000 2.511 313 E HA -0.031 4.321 4.350 0.002 0.000 0.196 313 E C -0.041 176.573 176.600 0.023 0.000 1.066 313 E CA 0.318 56.737 56.400 0.032 0.000 0.871 313 E CB 0.338 30.052 29.700 0.023 0.000 0.863 313 E HN 0.207 nan 8.360 nan 0.000 0.520 314 S N -1.395 114.320 115.700 0.026 0.000 2.565 314 S HA 0.265 4.736 4.470 0.002 0.000 0.269 314 S C 0.398 175.005 174.600 0.012 0.000 1.153 314 S CA -1.013 57.195 58.200 0.013 0.000 0.835 314 S CB 1.744 64.946 63.200 0.003 0.000 1.122 314 S HN -0.219 nan 8.310 nan 0.000 0.462 315 K N 0.359 120.759 120.400 0.000 0.000 2.026 315 K HA -0.037 4.284 4.320 0.002 0.000 0.208 315 K C 1.874 178.476 176.600 0.003 0.000 1.048 315 K CA 1.286 57.572 56.287 -0.002 0.000 0.929 315 K CB -0.874 31.626 32.500 0.000 0.000 0.713 315 K HN 0.554 nan 8.250 nan 0.000 0.439 316 L N 1.836 123.047 121.223 -0.020 0.000 1.970 316 L HA -0.209 4.132 4.340 0.002 0.000 0.212 316 L C 2.369 179.262 176.870 0.038 0.000 1.071 316 L CA 2.616 57.440 54.840 -0.027 0.000 0.751 316 L CB -1.320 40.639 42.059 -0.168 0.000 0.889 316 L HN 0.397 nan 8.230 nan 0.000 0.432 317 T N -3.280 111.306 114.554 0.052 0.000 2.962 317 T HA -0.167 4.184 4.350 0.002 0.000 0.270 317 T C 2.009 176.783 174.700 0.123 0.000 1.088 317 T CA 1.265 63.441 62.100 0.127 0.000 1.127 317 T CB -0.436 68.520 68.868 0.147 0.000 0.883 317 T HN 0.357 nan 8.240 nan 0.000 0.493 318 R N 0.479 121.022 120.500 0.071 0.000 2.062 318 R HA 0.268 4.609 4.340 0.002 0.000 0.229 318 R C 2.520 178.821 176.300 0.001 0.000 1.128 318 R CA 1.247 57.366 56.100 0.032 0.000 0.960 318 R CB -0.443 29.871 30.300 0.024 0.000 0.855 318 R HN 0.386 nan 8.270 nan 0.000 0.432 319 I N 0.707 121.286 120.570 0.015 0.000 2.226 319 I HA -0.252 3.919 4.170 0.002 0.000 0.245 319 I C 1.475 177.599 176.117 0.011 0.000 1.100 319 I CA 1.311 62.617 61.300 0.011 0.000 1.374 319 I CB -0.010 38.002 38.000 0.019 0.000 1.057 319 I HN 0.148 nan 8.210 nan 0.000 0.413 320 L N 0.239 121.487 121.223 0.042 0.000 2.741 320 L HA 0.088 4.429 4.340 0.002 0.000 0.237 320 L C 2.047 178.948 176.870 0.053 0.000 1.178 320 L CA -0.027 54.854 54.840 0.069 0.000 0.973 320 L CB -0.236 41.926 42.059 0.172 0.000 1.255 320 L HN 0.282 nan 8.230 nan 0.000 0.498 321 Q N 1.079 120.848 119.800 -0.053 0.000 2.118 321 Q HA -0.321 4.020 4.340 0.002 0.000 0.211 321 Q C 1.598 177.461 176.000 -0.227 0.000 0.998 321 Q CA 2.507 58.142 55.803 -0.280 0.000 0.872 321 Q CB 0.053 28.501 28.738 -0.484 0.000 0.925 321 Q HN 0.422 nan 8.270 nan 0.000 0.414 322 D N -0.909 119.413 120.400 -0.129 0.000 2.309 322 D HA -0.061 4.580 4.640 0.002 0.000 0.212 322 D C 1.023 177.326 176.300 0.005 0.000 0.968 322 D CA 0.931 54.889 54.000 -0.069 0.000 0.882 322 D CB -0.019 40.754 40.800 -0.044 0.000 0.918 322 D HN 0.160 nan 8.370 nan 0.000 0.503 323 S N -0.986 114.748 115.700 0.056 0.000 2.575 323 S HA 0.210 4.681 4.470 0.002 0.000 0.215 323 S C 0.486 175.206 174.600 0.199 0.000 0.966 323 S CA -0.137 58.146 58.200 0.139 0.000 0.911 323 S CB 0.363 63.671 63.200 0.180 0.000 0.780 323 S HN 0.224 nan 8.310 nan 0.000 0.514 324 L N 1.153 122.475 121.223 0.166 0.000 2.462 324 L HA 0.474 4.815 4.340 0.002 0.000 0.255 324 L C 0.741 177.725 176.870 0.190 0.000 1.076 324 L CA -0.563 54.388 54.840 0.186 0.000 0.920 324 L CB 0.934 43.142 42.059 0.248 0.000 1.214 324 L HN 0.240 nan 8.230 nan 0.000 0.472 325 G N 1.156 110.021 108.800 0.109 0.000 2.149 325 G HA2 -0.179 3.783 3.960 0.002 0.000 0.235 325 G HA3 -0.179 3.783 3.960 0.002 0.000 0.235 325 G C 0.286 175.231 174.900 0.075 0.000 1.018 325 G CA 0.073 45.227 45.100 0.090 0.000 0.728 325 G HN 0.802 nan 8.290 nan 0.000 0.508 326 G N -1.245 107.583 108.800 0.048 0.000 3.122 326 G HA2 0.611 4.572 3.960 0.002 0.000 0.180 326 G HA3 0.611 4.572 3.960 0.002 0.000 0.180 326 G C 0.634 175.539 174.900 0.007 0.000 1.279 326 G CA -0.480 44.627 45.100 0.012 0.000 0.987 326 G HN 0.270 nan 8.290 nan 0.000 0.589 327 R N -0.345 120.155 120.500 -0.001 0.000 2.356 327 R HA 0.192 4.534 4.340 0.002 0.000 0.234 327 R C -0.097 176.205 176.300 0.002 0.000 0.929 327 R CA 0.110 56.208 56.100 -0.003 0.000 1.084 327 R CB 0.222 30.524 30.300 0.003 0.000 1.105 327 R HN 0.235 nan 8.270 nan 0.000 0.515 328 T N 1.138 115.700 114.554 0.012 0.000 2.829 328 T HA 0.191 4.542 4.350 0.002 0.000 0.282 328 T C -0.051 174.661 174.700 0.021 0.000 0.990 328 T CA -0.551 61.562 62.100 0.022 0.000 1.028 328 T CB 1.979 70.864 68.868 0.028 0.000 0.951 328 T HN 0.099 nan 8.240 nan 0.000 0.460 329 R N 2.487 122.995 120.500 0.014 0.000 2.370 329 R HA 0.260 4.601 4.340 0.002 0.000 0.309 329 R C -0.731 175.593 176.300 0.041 0.000 1.059 329 R CA 0.173 56.279 56.100 0.011 0.000 0.981 329 R CB 0.090 30.388 30.300 -0.004 0.000 0.972 329 R HN 0.579 nan 8.270 nan 0.000 0.437 330 T N 2.295 116.889 114.554 0.067 0.000 2.856 330 T HA 0.313 4.664 4.350 0.002 0.000 0.283 330 T C -0.990 173.788 174.700 0.130 0.000 1.008 330 T CA -0.535 61.639 62.100 0.125 0.000 0.997 330 T CB 1.750 70.740 68.868 0.202 0.000 0.992 330 T HN 0.495 nan 8.240 nan 0.000 0.454 331 S N 2.155 117.954 115.700 0.165 0.000 2.571 331 S HA 0.712 5.183 4.470 0.002 0.000 0.284 331 S C -1.179 173.560 174.600 0.232 0.000 1.128 331 S CA -0.734 57.558 58.200 0.153 0.000 0.970 331 S CB 0.469 63.729 63.200 0.100 0.000 1.039 331 S HN 0.591 nan 8.310 nan 0.000 0.485 332 I N 4.867 125.556 120.570 0.199 0.000 2.378 332 I HA 0.463 4.634 4.170 0.002 0.000 0.291 332 I C -0.645 175.564 176.117 0.153 0.000 0.992 332 I CA -0.626 60.805 61.300 0.218 0.000 1.154 332 I CB 1.679 39.761 38.000 0.137 0.000 1.315 332 I HN 0.558 nan 8.210 nan 0.000 0.448 333 I N 6.185 126.855 120.570 0.166 0.000 2.306 333 I HA 0.377 4.548 4.170 0.002 0.000 0.288 333 I C 0.380 176.562 176.117 0.109 0.000 1.036 333 I CA -0.304 61.069 61.300 0.120 0.000 1.221 333 I CB 1.236 39.303 38.000 0.113 0.000 1.385 333 I HN 0.588 nan 8.210 nan 0.000 0.472 334 A N 5.061 127.905 122.820 0.040 0.000 2.276 334 A HA 0.602 4.923 4.320 0.002 0.000 0.300 334 A C 0.323 177.907 177.584 -0.000 0.000 1.235 334 A CA -0.402 51.660 52.037 0.042 0.000 0.867 334 A CB 0.313 19.281 19.000 -0.053 0.000 1.137 334 A HN 0.691 nan 8.150 nan 0.000 0.527 335 T N 0.776 115.345 114.554 0.025 0.000 2.867 335 T HA 0.721 5.072 4.350 0.002 0.000 0.282 335 T C -0.037 174.645 174.700 -0.031 0.000 1.000 335 T CA -0.448 61.647 62.100 -0.007 0.000 1.042 335 T CB 0.667 69.534 68.868 -0.002 0.000 0.973 335 T HN 0.969 nan 8.240 nan 0.000 0.465 336 I N -1.190 119.353 120.570 -0.047 0.000 3.174 336 I HA 0.813 4.984 4.170 0.002 0.000 0.313 336 I C -0.476 175.595 176.117 -0.075 0.000 1.155 336 I CA -1.227 60.041 61.300 -0.054 0.000 0.977 336 I CB 2.186 40.156 38.000 -0.049 0.000 1.248 336 I HN 0.681 nan 8.210 nan 0.000 0.453 337 S N 1.769 117.425 115.700 -0.073 0.000 2.565 337 S HA 0.634 5.105 4.470 0.002 0.000 0.290 337 S C -1.993 172.536 174.600 -0.117 0.000 1.150 337 S CA -1.564 56.575 58.200 -0.101 0.000 1.058 337 S CB 1.516 64.678 63.200 -0.063 0.000 1.032 337 S HN 0.693 nan 8.310 nan 0.000 0.510 338 P HA 0.269 nan 4.420 nan 0.000 0.261 338 P C -0.052 177.214 177.300 -0.056 0.000 1.268 338 P CA 0.005 62.946 63.100 -0.265 0.000 0.833 338 P CB 0.072 31.348 31.700 -0.707 0.000 1.231 339 A N 0.956 123.799 122.820 0.038 0.000 2.363 339 A HA 0.367 4.689 4.320 0.002 0.000 0.270 339 A C 1.600 179.254 177.584 0.116 0.000 1.121 339 A CA 0.057 52.206 52.037 0.186 0.000 0.800 339 A CB 0.379 19.477 19.000 0.163 0.000 1.052 339 A HN 0.160 nan 8.150 nan 0.000 0.493 340 S N 2.279 118.060 115.700 0.134 0.000 2.442 340 S HA -0.170 4.301 4.470 0.002 0.000 0.236 340 S C 1.581 176.238 174.600 0.095 0.000 1.007 340 S CA 1.311 59.597 58.200 0.143 0.000 0.965 340 S CB -0.521 62.828 63.200 0.248 0.000 0.773 340 S HN 0.899 nan 8.310 nan 0.000 0.504 341 L N 2.151 123.417 121.223 0.072 0.000 2.265 341 L HA 0.135 4.476 4.340 0.002 0.000 0.215 341 L C 0.958 177.851 176.870 0.039 0.000 1.117 341 L CA 1.504 56.373 54.840 0.049 0.000 0.782 341 L CB -0.936 41.144 42.059 0.035 0.000 0.914 341 L HN 0.316 nan 8.230 nan 0.000 0.441 342 N N -1.234 117.489 118.700 0.039 0.000 2.279 342 N HA 0.036 4.777 4.740 0.002 0.000 0.226 342 N C 1.266 176.795 175.510 0.031 0.000 1.126 342 N CA -0.045 53.020 53.050 0.024 0.000 0.846 342 N CB 0.293 38.785 38.487 0.009 0.000 1.050 342 N HN 0.213 nan 8.380 nan 0.000 0.502 343 L N 1.607 122.858 121.223 0.046 0.000 1.956 343 L HA -0.221 4.120 4.340 0.002 0.000 0.216 343 L C 2.273 179.170 176.870 0.046 0.000 1.073 343 L CA 1.963 56.834 54.840 0.052 0.000 0.762 343 L CB -0.545 41.551 42.059 0.061 0.000 0.889 343 L HN 0.228 nan 8.230 nan 0.000 0.433 344 E N -0.967 119.257 120.200 0.041 0.000 2.086 344 E HA -0.276 4.075 4.350 0.002 0.000 0.200 344 E C 1.973 178.595 176.600 0.036 0.000 1.012 344 E CA 1.749 58.173 56.400 0.040 0.000 0.812 344 E CB -0.107 29.613 29.700 0.033 0.000 0.743 344 E HN 0.580 nan 8.360 nan 0.000 0.453 345 E N -0.257 119.957 120.200 0.023 0.000 2.107 345 E HA -0.104 4.247 4.350 0.002 0.000 0.191 345 E C 2.212 178.822 176.600 0.016 0.000 0.982 345 E CA 1.225 57.634 56.400 0.014 0.000 0.809 345 E CB -0.321 29.374 29.700 -0.007 0.000 0.756 345 E HN 0.297 nan 8.360 nan 0.000 0.459 346 T N 2.025 116.587 114.554 0.015 0.000 2.720 346 T HA -0.105 4.246 4.350 0.002 0.000 0.268 346 T C 2.116 176.820 174.700 0.007 0.000 1.037 346 T CA 0.873 62.978 62.100 0.008 0.000 1.144 346 T CB -0.191 68.686 68.868 0.016 0.000 0.864 346 T HN 0.084 nan 8.240 nan 0.000 0.444 347 L N 0.583 121.825 121.223 0.031 0.000 2.027 347 L HA -0.088 4.253 4.340 0.002 0.000 0.206 347 L C 2.884 179.769 176.870 0.026 0.000 1.074 347 L CA 1.159 56.021 54.840 0.037 0.000 0.745 347 L CB -0.711 41.401 42.059 0.088 0.000 0.898 347 L HN 0.271 nan 8.230 nan 0.000 0.433 348 S N -0.747 114.986 115.700 0.055 0.000 2.374 348 S HA -0.230 4.241 4.470 0.002 0.000 0.227 348 S C 2.017 176.686 174.600 0.114 0.000 1.037 348 S CA 2.222 60.474 58.200 0.086 0.000 1.024 348 S CB -0.237 63.013 63.200 0.082 0.000 0.861 348 S HN 0.421 nan 8.310 nan 0.000 0.456 349 T N 2.693 117.305 114.554 0.097 0.000 2.708 349 T HA -0.016 4.335 4.350 0.002 0.000 0.266 349 T C 1.690 176.431 174.700 0.068 0.000 1.037 349 T CA 1.340 63.528 62.100 0.146 0.000 1.146 349 T CB -0.358 68.580 68.868 0.116 0.000 0.865 349 T HN 0.190 nan 8.240 nan 0.000 0.435 350 L N 1.093 122.280 121.223 -0.060 0.000 2.042 350 L HA -0.035 4.306 4.340 0.002 0.000 0.210 350 L C 2.532 179.310 176.870 -0.154 0.000 1.076 350 L CA 1.673 56.398 54.840 -0.191 0.000 0.749 350 L CB -1.396 40.286 42.059 -0.629 0.000 0.893 350 L HN 0.204 nan 8.230 nan 0.000 0.432 351 E N -1.277 118.843 120.200 -0.133 0.000 2.058 351 E HA -0.269 4.082 4.350 0.002 0.000 0.194 351 E C 2.211 178.882 176.600 0.118 0.000 0.997 351 E CA 1.245 57.670 56.400 0.042 0.000 0.801 351 E CB -0.372 29.386 29.700 0.096 0.000 0.746 351 E HN 0.458 nan 8.360 nan 0.000 0.450 352 Y N 0.243 120.523 120.300 -0.033 0.000 2.145 352 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 352 Y C 2.055 177.873 175.900 -0.137 0.000 1.145 352 Y CA 1.853 59.881 58.100 -0.120 0.000 1.148 352 Y CB -0.683 37.638 38.460 -0.231 0.000 0.981 352 Y HN 0.084 nan 8.280 nan 0.000 0.507 353 A N -0.923 122.011 122.820 0.190 0.000 1.933 353 A HA -0.261 4.060 4.320 0.002 0.000 0.218 353 A C 2.026 179.796 177.584 0.310 0.000 1.175 353 A CA 2.026 54.180 52.037 0.195 0.000 0.628 353 A CB -1.251 17.834 19.000 0.141 0.000 0.814 353 A HN 0.717 nan 8.150 nan 0.000 0.444 354 H N -0.287 118.923 119.070 0.233 0.000 2.357 354 H HA -0.018 4.539 4.556 0.002 0.000 0.301 354 H C 2.272 177.586 175.328 -0.024 0.000 1.082 354 H CA 1.947 58.031 56.048 0.059 0.000 1.342 354 H CB -0.063 29.703 29.762 0.006 0.000 1.389 354 H HN 0.444 nan 8.280 nan 0.000 0.511 355 R N -0.185 120.303 120.500 -0.021 0.000 2.091 355 R HA -0.109 4.232 4.340 0.002 0.000 0.238 355 R C 2.477 178.659 176.300 -0.196 0.000 1.136 355 R CA 1.056 57.076 56.100 -0.133 0.000 0.959 355 R CB -0.375 29.819 30.300 -0.176 0.000 0.856 355 R HN 0.366 nan 8.270 nan 0.000 0.437 356 A N 1.670 124.365 122.820 -0.209 0.000 2.076 356 A HA -0.170 4.151 4.320 0.002 0.000 0.220 356 A C 1.756 179.267 177.584 -0.121 0.000 1.160 356 A CA 1.217 53.140 52.037 -0.189 0.000 0.653 356 A CB -0.267 18.625 19.000 -0.180 0.000 0.801 356 A HN 0.182 nan 8.150 nan 0.000 0.455 357 K N 0.211 120.534 120.400 -0.128 0.000 2.113 357 K HA -0.155 4.166 4.320 0.002 0.000 0.208 357 K C 1.057 177.586 176.600 -0.118 0.000 1.047 357 K CA 1.324 57.538 56.287 -0.121 0.000 0.928 357 K CB -0.383 31.980 32.500 -0.228 0.000 0.716 357 K HN 0.485 nan 8.250 nan 0.000 0.446 358 N N 1.106 119.722 118.700 -0.140 0.000 2.520 358 N HA -0.036 4.705 4.740 0.002 0.000 0.185 358 N C 0.693 176.155 175.510 -0.081 0.000 1.068 358 N CA 0.474 53.458 53.050 -0.108 0.000 0.911 358 N CB -0.092 38.328 38.487 -0.112 0.000 0.961 358 N HN 0.235 nan 8.380 nan 0.000 0.446 359 I N 2.338 122.861 120.570 -0.079 0.000 2.618 359 I HA -0.043 4.128 4.170 0.002 0.000 0.284 359 I C -0.404 175.693 176.117 -0.033 0.000 1.146 359 I CA -0.414 60.852 61.300 -0.056 0.000 1.425 359 I CB 0.321 38.289 38.000 -0.054 0.000 1.383 359 I HN -0.142 nan 8.210 nan 0.000 0.562 360 L N 4.561 125.770 121.223 -0.024 0.000 2.333 360 L HA 0.617 4.958 4.340 0.002 0.000 0.280 360 L C -0.592 176.275 176.870 -0.004 0.000 1.004 360 L CA -0.858 53.972 54.840 -0.017 0.000 0.820 360 L CB 0.361 42.407 42.059 -0.021 0.000 1.247 360 L HN 0.388 nan 8.230 nan 0.000 0.416 361 N N 1.493 120.191 118.700 -0.003 0.000 2.604 361 N HA 0.585 5.326 4.740 0.002 0.000 0.297 361 N C -0.494 175.008 175.510 -0.013 0.000 1.266 361 N CA -0.687 52.364 53.050 0.002 0.000 0.961 361 N CB 0.474 38.966 38.487 0.009 0.000 1.166 361 N HN 0.446 nan 8.380 nan 0.000 0.601 362 K N 0.000 120.390 120.400 -0.017 0.000 2.780 362 K HA 0.000 4.321 4.320 0.002 0.000 0.191 362 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 362 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543