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 2x7c_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 0.000 176.600 176.600 -0.001 0.000 0.988 17 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 17 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 18 N N 3.707 122.403 118.700 -0.006 0.000 2.407 18 N HA 0.052 4.825 4.740 0.054 0.000 0.250 18 N C 0.169 175.680 175.510 0.002 0.000 1.236 18 N CA 0.273 53.319 53.050 -0.008 0.000 0.879 18 N CB 0.463 38.938 38.487 -0.019 0.000 1.088 18 N HN 0.560 nan 8.380 nan 0.000 0.450 19 I N 2.150 122.726 120.570 0.009 0.000 2.826 19 I HA -0.195 4.007 4.170 0.054 0.000 0.295 19 I C 1.006 177.140 176.117 0.029 0.000 1.213 19 I CA 0.783 62.101 61.300 0.029 0.000 1.436 19 I CB 0.188 38.204 38.000 0.028 0.000 1.348 19 I HN 0.249 nan 8.210 nan 0.000 0.570 20 Q N 5.000 124.828 119.800 0.046 0.000 2.235 20 Q HA 0.510 4.882 4.340 0.054 0.000 0.250 20 Q C -1.055 174.996 176.000 0.085 0.000 0.909 20 Q CA -0.575 55.262 55.803 0.056 0.000 0.910 20 Q CB 2.364 31.133 28.738 0.051 0.000 1.223 20 Q HN 0.413 nan 8.270 nan 0.000 0.432 21 V N 2.895 122.875 119.914 0.110 0.000 2.531 21 V HA 0.495 4.648 4.120 0.054 0.000 0.301 21 V C -0.452 175.727 176.094 0.141 0.000 1.034 21 V CA -0.809 61.572 62.300 0.134 0.000 0.865 21 V CB 1.643 33.584 31.823 0.197 0.000 0.995 21 V HN 0.611 nan 8.190 nan 0.000 0.424 22 V N 3.127 123.082 119.914 0.068 0.000 2.769 22 V HA 0.866 5.018 4.120 0.054 0.000 0.312 22 V C -0.664 175.379 176.094 -0.084 0.000 1.061 22 V CA -0.728 61.603 62.300 0.051 0.000 0.931 22 V CB 2.045 33.990 31.823 0.205 0.000 1.010 22 V HN 0.475 nan 8.190 nan 0.000 0.433 23 V N 4.200 124.018 119.914 -0.159 0.000 2.513 23 V HA 0.648 4.801 4.120 0.054 0.000 0.299 23 V C 0.037 176.156 176.094 0.041 0.000 1.035 23 V CA -0.607 61.565 62.300 -0.214 0.000 0.889 23 V CB 1.707 33.241 31.823 -0.481 0.000 0.988 23 V HN 1.048 nan 8.190 nan 0.000 0.440 24 R N 3.244 123.770 120.500 0.043 0.000 2.451 24 R HA 0.506 4.879 4.340 0.054 0.000 0.307 24 R C -1.042 175.274 176.300 0.025 0.000 0.965 24 R CA -0.365 55.794 56.100 0.099 0.000 0.865 24 R CB 1.279 31.626 30.300 0.079 0.000 1.174 24 R HN 0.793 nan 8.270 nan 0.000 0.455 25 C N 5.680 124.992 119.300 0.020 0.000 2.435 25 C HA 0.426 4.919 4.460 0.054 0.000 0.375 25 C C 0.571 175.525 174.990 -0.060 0.000 1.281 25 C CA -0.624 58.372 59.018 -0.037 0.000 1.963 25 C CB -0.101 27.609 27.740 -0.050 0.000 2.490 25 C HN 0.964 nan 8.230 nan 0.000 0.557 26 R N 7.067 127.506 120.500 -0.102 0.000 2.582 26 R HA 0.588 4.960 4.340 0.054 0.000 0.271 26 R C -2.514 173.672 176.300 -0.189 0.000 1.078 26 R CA -0.859 55.156 56.100 -0.142 0.000 1.127 26 R CB 0.079 30.284 30.300 -0.158 0.000 1.038 26 R HN 0.526 nan 8.270 nan 0.000 0.500 27 P HA 0.013 nan 4.420 nan 0.000 0.274 27 P C -0.652 176.552 177.300 -0.160 0.000 1.246 27 P CA -0.332 62.665 63.100 -0.172 0.000 0.795 27 P CB 0.408 32.055 31.700 -0.088 0.000 1.006 28 F N 1.180 121.102 119.950 -0.046 0.000 2.629 28 F HA -0.069 4.491 4.527 0.054 0.000 0.369 28 F C 1.822 177.587 175.800 -0.059 0.000 1.125 28 F CA 0.004 57.975 58.000 -0.048 0.000 1.330 28 F CB -0.050 38.925 39.000 -0.041 0.000 1.071 28 F HN 0.405 nan 8.300 nan 0.000 0.595 29 N N 2.462 121.260 118.700 0.163 0.000 2.431 29 N HA 0.124 4.897 4.740 0.054 0.000 0.289 29 N C 0.803 176.337 175.510 0.040 0.000 1.277 29 N CA -0.627 52.457 53.050 0.057 0.000 0.972 29 N CB 0.203 38.702 38.487 0.021 0.000 1.143 29 N HN 0.655 nan 8.380 nan 0.000 0.578 30 L N -1.275 119.954 121.223 0.010 0.000 2.012 30 L HA -0.199 4.174 4.340 0.054 0.000 0.210 30 L C 2.205 179.060 176.870 -0.025 0.000 1.073 30 L CA 2.126 56.962 54.840 -0.006 0.000 0.748 30 L CB -0.815 41.240 42.059 -0.006 0.000 0.891 30 L HN 0.803 nan 8.230 nan 0.000 0.431 31 A N -0.534 122.273 122.820 -0.023 0.000 1.933 31 A HA -0.250 4.102 4.320 0.054 0.000 0.218 31 A C 2.008 179.546 177.584 -0.076 0.000 1.175 31 A CA 1.821 53.834 52.037 -0.039 0.000 0.628 31 A CB -0.444 18.541 19.000 -0.024 0.000 0.814 31 A HN 0.560 nan 8.150 nan 0.000 0.444 32 E N -0.696 119.457 120.200 -0.078 0.000 2.072 32 E HA -0.137 4.245 4.350 0.054 0.000 0.190 32 E C 2.330 178.722 176.600 -0.347 0.000 0.982 32 E CA 0.987 57.266 56.400 -0.202 0.000 0.803 32 E CB -0.112 29.529 29.700 -0.099 0.000 0.755 32 E HN 0.532 nan 8.360 nan 0.000 0.453 33 R N 1.118 121.486 120.500 -0.220 0.000 2.081 33 R HA -0.115 4.257 4.340 0.054 0.000 0.235 33 R C 2.416 178.616 176.300 -0.166 0.000 1.131 33 R CA 1.369 57.350 56.100 -0.199 0.000 0.960 33 R CB -0.157 30.099 30.300 -0.075 0.000 0.856 33 R HN 0.007 nan 8.270 nan 0.000 0.436 34 K N 1.082 121.410 120.400 -0.120 0.000 2.147 34 K HA -0.057 4.295 4.320 0.054 0.000 0.205 34 K C 1.394 177.926 176.600 -0.114 0.000 1.049 34 K CA 1.982 58.212 56.287 -0.094 0.000 0.936 34 K CB -0.052 32.410 32.500 -0.064 0.000 0.722 34 K HN 0.176 nan 8.250 nan 0.000 0.446 35 A N 0.623 123.353 122.820 -0.149 0.000 2.278 35 A HA 0.188 4.540 4.320 0.054 0.000 0.212 35 A C 0.453 177.912 177.584 -0.209 0.000 1.213 35 A CA 0.460 52.406 52.037 -0.151 0.000 0.840 35 A CB -0.201 18.716 19.000 -0.139 0.000 0.866 35 A HN 0.358 nan 8.150 nan 0.000 0.489 36 S N -1.285 114.260 115.700 -0.259 0.000 3.614 36 S HA -0.171 4.332 4.470 0.054 0.000 0.360 36 S C 0.590 174.847 174.600 -0.571 0.000 1.023 36 S CA 0.303 58.289 58.200 -0.355 0.000 1.114 36 S CB -2.056 60.990 63.200 -0.257 0.000 0.907 36 S HN 1.601 nan 8.310 nan 0.000 0.470 37 A N 1.720 124.152 122.820 -0.647 0.000 2.498 37 A HA 0.414 4.766 4.320 0.054 0.000 0.239 37 A C 0.302 177.467 177.584 -0.698 0.000 1.068 37 A CA 0.279 51.884 52.037 -0.720 0.000 0.766 37 A CB 0.193 18.546 19.000 -1.079 0.000 1.003 37 A HN 0.577 nan 8.150 nan 0.000 0.497 38 H N 1.530 120.545 119.070 -0.092 0.000 2.476 38 H HA 0.279 4.867 4.556 0.054 0.000 0.328 38 H C 0.160 175.685 175.328 0.328 0.000 1.073 38 H CA -0.183 55.930 56.048 0.108 0.000 1.229 38 H CB 1.634 31.433 29.762 0.063 0.000 1.432 38 H HN 0.681 nan 8.280 nan 0.000 0.477 39 S N 2.396 118.427 115.700 0.551 0.000 2.549 39 S HA 0.037 4.540 4.470 0.054 0.000 0.283 39 S C 1.595 176.316 174.600 0.202 0.000 1.320 39 S CA -0.653 57.757 58.200 0.351 0.000 1.058 39 S CB -0.089 63.171 63.200 0.100 0.000 0.882 39 S HN 0.636 nan 8.310 nan 0.000 0.498 40 I N 2.944 123.599 120.570 0.142 0.000 3.684 40 I HA 0.383 4.585 4.170 0.054 0.000 0.304 40 I C -0.411 175.745 176.117 0.066 0.000 1.278 40 I CA -0.198 61.160 61.300 0.098 0.000 1.272 40 I CB 0.172 38.227 38.000 0.092 0.000 1.029 40 I HN 0.210 nan 8.210 nan 0.000 0.458 41 V N 2.092 122.029 119.914 0.039 0.000 2.448 41 V HA 0.392 4.545 4.120 0.054 0.000 0.295 41 V C -0.451 175.661 176.094 0.029 0.000 1.025 41 V CA -0.460 61.857 62.300 0.029 0.000 0.859 41 V CB 1.739 33.557 31.823 -0.008 0.000 0.988 41 V HN 0.264 nan 8.190 nan 0.000 0.431 42 E N 3.298 123.526 120.200 0.047 0.000 2.165 42 E HA 0.452 4.834 4.350 0.054 0.000 0.266 42 E C -1.288 175.342 176.600 0.050 0.000 0.889 42 E CA -0.500 55.926 56.400 0.043 0.000 0.756 42 E CB 1.817 31.544 29.700 0.044 0.000 1.131 42 E HN 0.608 nan 8.360 nan 0.000 0.411 43 C N 2.090 121.414 119.300 0.040 0.000 2.350 43 C HA 0.376 4.869 4.460 0.054 0.000 0.348 43 C C 0.028 175.038 174.990 0.034 0.000 1.260 43 C CA -0.547 58.498 59.018 0.044 0.000 1.966 43 C CB 0.374 28.136 27.740 0.036 0.000 2.380 43 C HN 0.694 nan 8.230 nan 0.000 0.535 44 D N 2.607 123.027 120.400 0.033 0.000 2.378 44 D HA 0.310 4.982 4.640 0.054 0.000 0.265 44 D C -1.870 174.429 176.300 -0.001 0.000 1.229 44 D CA -1.677 52.334 54.000 0.018 0.000 0.914 44 D CB 1.242 42.056 40.800 0.024 0.000 1.140 44 D HN 0.138 nan 8.370 nan 0.000 0.516 45 P HA -0.128 nan 4.420 nan 0.000 0.217 45 P C 1.647 178.908 177.300 -0.064 0.000 1.150 45 P CA 0.526 63.576 63.100 -0.083 0.000 0.832 45 P CB 0.528 32.166 31.700 -0.104 0.000 0.787 46 V N 0.274 120.168 119.914 -0.033 0.000 2.255 46 V HA -0.253 3.900 4.120 0.054 0.000 0.247 46 V C 2.227 178.311 176.094 -0.017 0.000 1.051 46 V CA 1.901 64.188 62.300 -0.023 0.000 1.018 46 V CB -1.090 30.727 31.823 -0.010 0.000 0.641 46 V HN 0.105 nan 8.190 nan 0.000 0.445 47 R N -0.244 120.252 120.500 -0.007 0.000 2.307 47 R HA 0.053 4.425 4.340 0.054 0.000 0.199 47 R C 0.571 176.877 176.300 0.010 0.000 1.000 47 R CA 0.040 56.140 56.100 0.001 0.000 1.023 47 R CB -0.155 30.149 30.300 0.007 0.000 0.908 47 R HN 0.485 nan 8.270 nan 0.000 0.473 48 K N 1.265 121.669 120.400 0.005 0.000 3.096 48 K HA -0.222 4.131 4.320 0.054 0.000 0.266 48 K C -0.491 176.170 176.600 0.102 0.000 1.043 48 K CA 0.849 57.155 56.287 0.030 0.000 0.758 48 K CB -1.079 31.438 32.500 0.028 0.000 1.260 48 K HN 0.387 nan 8.250 nan 0.000 0.481 49 E N 0.394 120.653 120.200 0.098 0.000 2.266 49 E HA 0.493 4.876 4.350 0.054 0.000 0.268 49 E C -1.174 175.528 176.600 0.170 0.000 0.879 49 E CA -0.981 55.501 56.400 0.136 0.000 0.762 49 E CB 1.931 31.673 29.700 0.070 0.000 1.199 49 E HN 0.033 nan 8.360 nan 0.000 0.422 50 V N 2.461 122.529 119.914 0.257 0.000 2.604 50 V HA 0.465 4.617 4.120 0.054 0.000 0.305 50 V C -0.492 175.739 176.094 0.229 0.000 1.043 50 V CA -0.638 61.801 62.300 0.231 0.000 0.888 50 V CB 1.725 33.727 31.823 0.297 0.000 0.995 50 V HN 0.630 nan 8.190 nan 0.000 0.429 51 S N 3.690 119.481 115.700 0.152 0.000 2.502 51 S HA 0.811 5.313 4.470 0.054 0.000 0.304 51 S C -1.148 173.524 174.600 0.119 0.000 1.097 51 S CA -0.451 57.822 58.200 0.122 0.000 1.045 51 S CB 1.653 64.892 63.200 0.066 0.000 1.019 51 S HN 0.491 nan 8.310 nan 0.000 0.481 52 V N 5.486 125.479 119.914 0.131 0.000 2.487 52 V HA 0.524 4.676 4.120 0.054 0.000 0.298 52 V C 0.223 176.368 176.094 0.084 0.000 1.028 52 V CA -0.942 61.429 62.300 0.118 0.000 0.860 52 V CB 1.556 33.479 31.823 0.167 0.000 0.991 52 V HN 0.914 nan 8.190 nan 0.000 0.427 53 R N 2.564 123.104 120.500 0.068 0.000 2.296 53 R HA 0.243 4.615 4.340 0.054 0.000 0.323 53 R C 0.879 177.212 176.300 0.055 0.000 1.067 53 R CA 0.635 56.766 56.100 0.053 0.000 0.946 53 R CB 0.788 31.118 30.300 0.050 0.000 0.991 53 R HN 0.932 nan 8.270 nan 0.000 0.448 54 T N 0.369 114.951 114.554 0.046 0.000 3.044 54 T HA 0.378 4.760 4.350 0.054 0.000 0.260 54 T C 0.615 175.336 174.700 0.035 0.000 1.019 54 T CA 0.110 62.238 62.100 0.047 0.000 0.921 54 T CB 0.829 69.724 68.868 0.045 0.000 1.053 54 T HN 0.663 nan 8.240 nan 0.000 0.533 55 G N -1.034 107.783 108.800 0.028 0.000 2.317 55 G HA2 0.462 4.454 3.960 0.054 0.000 0.293 55 G HA3 0.462 4.454 3.960 0.054 0.000 0.293 55 G C 0.384 175.292 174.900 0.015 0.000 1.287 55 G CA 0.006 45.119 45.100 0.020 0.000 0.850 55 G HN 1.065 nan 8.290 nan 0.000 0.515 56 G N -1.539 107.267 108.800 0.009 0.000 2.234 56 G HA2 -0.072 3.920 3.960 0.054 0.000 0.260 56 G HA3 -0.072 3.920 3.960 0.054 0.000 0.260 56 G C 0.637 175.537 174.900 0.001 0.000 0.987 56 G CA 1.061 46.163 45.100 0.004 0.000 0.625 56 G HN 1.756 nan 8.290 nan 0.000 0.532 57 L N -0.705 120.520 121.223 0.004 0.000 2.578 57 L HA 0.467 4.840 4.340 0.054 0.000 0.279 57 L C 0.878 177.742 176.870 -0.011 0.000 1.227 57 L CA 1.116 55.954 54.840 -0.002 0.000 0.900 57 L CB 0.123 42.185 42.059 0.005 0.000 1.144 57 L HN 1.774 nan 8.230 nan 0.000 0.496 58 A N 1.883 124.689 122.820 -0.023 0.000 1.704 58 A HA 0.267 4.619 4.320 0.054 0.000 0.234 58 A C 0.346 177.915 177.584 -0.024 0.000 2.530 58 A CA -0.037 51.984 52.037 -0.027 0.000 2.100 58 A CB -1.482 17.509 19.000 -0.016 0.000 0.366 58 A HN 0.793 nan 8.150 nan 0.000 0.955 59 D N -0.953 119.429 120.400 -0.031 0.000 2.748 59 D HA -0.184 4.489 4.640 0.054 0.000 0.189 59 D C 0.109 176.399 176.300 -0.016 0.000 0.982 59 D CA 2.760 56.746 54.000 -0.023 0.000 1.017 59 D CB -1.031 39.759 40.800 -0.017 0.000 1.076 59 D HN 1.829 nan 8.370 nan 0.000 0.446 60 K N -1.885 118.506 120.400 -0.014 0.000 2.818 60 K HA 0.552 4.904 4.320 0.054 0.000 0.287 60 K C -1.118 175.478 176.600 -0.006 0.000 1.061 60 K CA -0.264 56.017 56.287 -0.009 0.000 0.858 60 K CB 1.490 33.985 32.500 -0.008 0.000 1.456 60 K HN 0.294 nan 8.250 nan 0.000 0.364 61 S N -0.104 115.594 115.700 -0.004 0.000 2.701 61 S HA 0.396 4.898 4.470 0.054 0.000 0.267 61 S C -1.350 173.250 174.600 -0.000 0.000 1.034 61 S CA -1.034 57.166 58.200 0.000 0.000 0.867 61 S CB 0.901 64.103 63.200 0.003 0.000 1.123 61 S HN 0.669 nan 8.310 nan 0.000 0.470 62 S N 0.404 116.106 115.700 0.003 0.000 2.617 62 S HA 0.804 5.306 4.470 0.054 0.000 0.283 62 S C -0.371 174.232 174.600 0.005 0.000 1.189 62 S CA -0.911 57.288 58.200 -0.001 0.000 1.036 62 S CB 0.844 64.043 63.200 -0.001 0.000 1.014 62 S HN 0.656 nan 8.310 nan 0.000 0.522 63 R N 0.785 121.282 120.500 -0.004 0.000 2.771 63 R HA 0.457 4.830 4.340 0.054 0.000 0.274 63 R C -1.190 175.095 176.300 -0.025 0.000 0.987 63 R CA -0.831 55.271 56.100 0.002 0.000 0.908 63 R CB 2.102 32.406 30.300 0.006 0.000 1.213 63 R HN 0.493 nan 8.270 nan 0.000 0.468 64 K N 1.262 121.654 120.400 -0.014 0.000 2.244 64 K HA 0.319 4.671 4.320 0.054 0.000 0.260 64 K C -0.460 176.054 176.600 -0.142 0.000 0.951 64 K CA -0.472 55.746 56.287 -0.114 0.000 0.826 64 K CB 2.115 34.576 32.500 -0.066 0.000 1.108 64 K HN 0.648 nan 8.250 nan 0.000 0.433 65 T N -0.481 113.887 114.554 -0.310 0.000 2.885 65 T HA 0.583 4.965 4.350 0.054 0.000 0.285 65 T C -0.888 173.522 174.700 -0.484 0.000 1.019 65 T CA -0.663 61.310 62.100 -0.211 0.000 1.010 65 T CB 0.616 69.420 68.868 -0.106 0.000 1.022 65 T HN 0.378 nan 8.240 nan 0.000 0.466 66 Y N -0.287 119.977 120.300 -0.061 0.000 2.492 66 Y HA 0.574 5.156 4.550 0.053 0.000 0.346 66 Y C 0.321 176.106 175.900 -0.191 0.000 0.997 66 Y CA -0.990 56.980 58.100 -0.216 0.000 1.025 66 Y CB 2.630 40.995 38.460 -0.159 0.000 1.263 66 Y HN 0.739 nan 8.280 nan 0.000 0.454 67 T N 3.558 118.028 114.554 -0.141 0.000 2.824 67 T HA 0.673 5.055 4.350 0.054 0.000 0.280 67 T C -0.990 173.490 174.700 -0.367 0.000 0.995 67 T CA -0.484 61.550 62.100 -0.110 0.000 1.009 67 T CB 0.485 69.332 68.868 -0.035 0.000 0.955 67 T HN 0.341 nan 8.240 nan 0.000 0.452 68 F N 0.163 120.175 119.950 0.104 0.000 2.679 68 F HA 0.386 4.944 4.527 0.052 0.000 0.341 68 F C 1.455 177.259 175.800 0.005 0.000 1.095 68 F CA -1.035 56.998 58.000 0.054 0.000 1.004 68 F CB 1.119 40.155 39.000 0.059 0.000 1.388 68 F HN 0.443 nan 8.300 nan 0.000 0.505 69 D N 0.261 120.791 120.400 0.215 0.000 2.144 69 D HA -0.019 4.654 4.640 0.054 0.000 0.200 69 D C 0.188 176.522 176.300 0.056 0.000 0.978 69 D CA 1.822 55.881 54.000 0.099 0.000 0.833 69 D CB 0.237 41.087 40.800 0.084 0.000 0.961 69 D HN 0.253 nan 8.370 nan 0.000 0.470 70 M N -0.416 119.218 119.600 0.057 0.000 2.520 70 M HA 0.337 4.850 4.480 0.054 0.000 0.283 70 M C -1.461 174.755 176.300 -0.140 0.000 1.237 70 M CA -0.669 54.561 55.300 -0.117 0.000 0.885 70 M CB 3.798 36.258 32.600 -0.232 0.000 1.727 70 M HN -0.438 nan 8.290 nan 0.000 0.468 71 V N 1.835 121.561 119.914 -0.312 0.000 2.638 71 V HA 0.584 4.736 4.120 0.054 0.000 0.306 71 V C -1.602 174.260 176.094 -0.387 0.000 1.052 71 V CA -0.538 61.640 62.300 -0.204 0.000 0.885 71 V CB 2.084 33.898 31.823 -0.015 0.000 0.999 71 V HN 0.630 nan 8.190 nan 0.000 0.424 72 F N 2.540 122.496 119.950 0.010 0.000 2.460 72 F HA 0.736 5.295 4.527 0.053 0.000 0.341 72 F C 0.945 176.745 175.800 -0.001 0.000 1.130 72 F CA -0.401 57.605 58.000 0.011 0.000 0.962 72 F CB 1.862 40.869 39.000 0.013 0.000 1.171 72 F HN 0.609 nan 8.300 nan 0.000 0.436 73 G N 0.985 109.879 108.800 0.156 0.000 2.563 73 G HA2 0.413 4.406 3.960 0.054 0.000 0.283 73 G HA3 0.413 4.406 3.960 0.054 0.000 0.283 73 G C 0.983 175.919 174.900 0.060 0.000 1.309 73 G CA -0.165 44.981 45.100 0.078 0.000 1.022 73 G HN 0.822 nan 8.290 nan 0.000 0.501 74 A N -0.459 122.361 122.820 0.001 0.000 1.986 74 A HA -0.112 4.240 4.320 0.054 0.000 0.220 74 A C 2.538 180.122 177.584 -0.001 0.000 1.171 74 A CA 2.811 54.828 52.037 -0.034 0.000 0.640 74 A CB -0.739 18.208 19.000 -0.088 0.000 0.811 74 A HN 1.292 nan 8.150 nan 0.000 0.451 75 S N -1.058 114.660 115.700 0.029 0.000 2.607 75 S HA 0.043 4.545 4.470 0.054 0.000 0.224 75 S C 0.667 175.302 174.600 0.059 0.000 0.969 75 S CA 0.590 58.815 58.200 0.041 0.000 0.927 75 S CB -0.836 62.392 63.200 0.046 0.000 0.772 75 S HN 0.377 nan 8.310 nan 0.000 0.533 76 T N 4.077 118.679 114.554 0.080 0.000 2.853 76 T HA 0.242 4.625 4.350 0.054 0.000 0.298 76 T C 0.085 174.817 174.700 0.054 0.000 0.978 76 T CA -0.087 62.069 62.100 0.092 0.000 1.152 76 T CB 0.459 69.407 68.868 0.133 0.000 0.914 76 T HN 0.171 nan 8.240 nan 0.000 0.539 77 K N 2.660 123.085 120.400 0.042 0.000 2.106 77 K HA 0.302 4.655 4.320 0.054 0.000 0.246 77 K C 1.492 178.091 176.600 -0.002 0.000 0.987 77 K CA -0.861 55.450 56.287 0.040 0.000 0.904 77 K CB 0.884 33.400 32.500 0.027 0.000 1.071 77 K HN 0.456 nan 8.250 nan 0.000 0.453 78 Q N 0.530 120.326 119.800 -0.007 0.000 2.096 78 Q HA -0.164 4.208 4.340 0.054 0.000 0.204 78 Q C 1.830 177.793 176.000 -0.063 0.000 0.982 78 Q CA 1.276 57.032 55.803 -0.077 0.000 0.850 78 Q CB -0.321 28.324 28.738 -0.156 0.000 0.901 78 Q HN 0.514 nan 8.270 nan 0.000 0.422 79 I N 1.967 122.507 120.570 -0.049 0.000 2.264 79 I HA -0.254 3.948 4.170 0.054 0.000 0.248 79 I C 1.294 177.455 176.117 0.073 0.000 1.111 79 I CA 1.532 62.837 61.300 0.009 0.000 1.382 79 I CB -0.266 37.724 38.000 -0.017 0.000 1.060 79 I HN 0.054 nan 8.210 nan 0.000 0.418 80 D N -0.132 120.278 120.400 0.017 0.000 2.117 80 D HA -0.134 4.539 4.640 0.054 0.000 0.198 80 D C 2.414 178.671 176.300 -0.073 0.000 0.982 80 D CA 1.522 55.538 54.000 0.025 0.000 0.828 80 D CB -0.455 40.376 40.800 0.051 0.000 0.967 80 D HN 0.293 nan 8.370 nan 0.000 0.464 81 V N 0.846 120.620 119.914 -0.235 0.000 2.343 81 V HA -0.267 3.885 4.120 0.054 0.000 0.247 81 V C 2.255 178.286 176.094 -0.105 0.000 1.051 81 V CA 1.386 63.454 62.300 -0.386 0.000 1.036 81 V CB -0.661 30.948 31.823 -0.356 0.000 0.654 81 V HN 0.170 nan 8.190 nan 0.000 0.451 82 Y N 1.345 121.565 120.300 -0.132 0.000 2.145 82 Y HA -0.232 4.350 4.550 0.054 0.000 0.286 82 Y C 2.697 178.576 175.900 -0.035 0.000 1.145 82 Y CA 1.879 59.934 58.100 -0.075 0.000 1.148 82 Y CB -0.250 38.171 38.460 -0.066 0.000 0.981 82 Y HN 0.070 nan 8.280 nan 0.000 0.507 83 R N -0.708 119.780 120.500 -0.020 0.000 2.092 83 R HA -0.090 4.282 4.340 0.054 0.000 0.231 83 R C 2.454 178.704 176.300 -0.083 0.000 1.119 83 R CA 1.551 57.587 56.100 -0.106 0.000 0.970 83 R CB -0.283 30.046 30.300 0.048 0.000 0.864 83 R HN 0.234 nan 8.270 nan 0.000 0.440 84 S N -0.642 115.066 115.700 0.014 0.000 2.421 84 S HA 0.018 4.520 4.470 0.054 0.000 0.224 84 S C 1.767 176.411 174.600 0.074 0.000 1.035 84 S CA 0.595 58.855 58.200 0.100 0.000 0.953 84 S CB 0.481 63.874 63.200 0.321 0.000 0.810 84 S HN 0.049 nan 8.310 nan 0.000 0.497 85 V N 0.275 120.206 119.914 0.028 0.000 2.854 85 V HA 0.116 4.269 4.120 0.054 0.000 0.236 85 V C 2.043 178.110 176.094 -0.046 0.000 1.157 85 V CA 0.576 62.892 62.300 0.027 0.000 1.187 85 V CB -0.145 31.707 31.823 0.048 0.000 0.949 85 V HN 0.250 nan 8.190 nan 0.000 0.488 86 V N -0.614 119.238 119.914 -0.102 0.000 2.407 86 V HA -0.232 3.921 4.120 0.054 0.000 0.245 86 V C 2.536 178.510 176.094 -0.201 0.000 1.041 86 V CA 1.922 64.152 62.300 -0.117 0.000 1.040 86 V CB -0.560 31.229 31.823 -0.056 0.000 0.671 86 V HN 0.729 nan 8.190 nan 0.000 0.455 87 C N 1.530 120.611 119.300 -0.365 0.000 2.393 87 C HA -0.102 4.390 4.460 0.054 0.000 0.276 87 C C 0.616 175.501 174.990 -0.175 0.000 1.215 87 C CA 1.961 60.764 59.018 -0.357 0.000 1.743 87 C CB -1.590 25.898 27.740 -0.422 0.000 2.044 87 C HN 0.437 nan 8.230 nan 0.000 0.464 88 P HA -0.051 nan 4.420 nan 0.000 0.216 88 P C 1.570 178.817 177.300 -0.088 0.000 1.153 88 P CA 1.607 64.652 63.100 -0.092 0.000 0.848 88 P CB -0.203 31.456 31.700 -0.069 0.000 0.787 89 I N -1.548 118.974 120.570 -0.081 0.000 2.252 89 I HA -0.200 4.003 4.170 0.054 0.000 0.245 89 I C 2.212 178.292 176.117 -0.060 0.000 1.102 89 I CA 0.878 62.137 61.300 -0.068 0.000 1.385 89 I CB -0.596 37.376 38.000 -0.047 0.000 1.064 89 I HN -0.083 nan 8.210 nan 0.000 0.414 90 L N 0.925 122.110 121.223 -0.064 0.000 2.042 90 L HA -0.256 4.116 4.340 0.054 0.000 0.210 90 L C 1.963 178.803 176.870 -0.050 0.000 1.076 90 L CA 2.013 56.824 54.840 -0.049 0.000 0.749 90 L CB -0.878 41.153 42.059 -0.047 0.000 0.893 90 L HN 0.198 nan 8.230 nan 0.000 0.432 91 D N -0.446 119.917 120.400 -0.062 0.000 2.133 91 D HA -0.265 4.407 4.640 0.054 0.000 0.195 91 D C 2.074 178.358 176.300 -0.026 0.000 0.997 91 D CA 1.584 55.554 54.000 -0.049 0.000 0.840 91 D CB 0.018 40.785 40.800 -0.055 0.000 0.947 91 D HN 0.600 nan 8.370 nan 0.000 0.452 92 E N 0.354 120.527 120.200 -0.045 0.000 2.106 92 E HA -0.120 4.262 4.350 0.054 0.000 0.192 92 E C 2.067 178.714 176.600 0.079 0.000 0.984 92 E CA 0.611 56.990 56.400 -0.035 0.000 0.806 92 E CB 0.141 29.722 29.700 -0.198 0.000 0.750 92 E HN -0.019 nan 8.360 nan 0.000 0.458 93 V N 1.052 120.984 119.914 0.029 0.000 2.332 93 V HA -0.267 3.885 4.120 0.054 0.000 0.248 93 V C 2.287 178.397 176.094 0.026 0.000 1.055 93 V CA 1.732 64.057 62.300 0.041 0.000 1.038 93 V CB -0.366 31.461 31.823 0.006 0.000 0.651 93 V HN 0.375 nan 8.190 nan 0.000 0.450 94 I N -0.905 119.665 120.570 -0.000 0.000 2.676 94 I HA -0.183 4.020 4.170 0.054 0.000 0.259 94 I C 2.191 178.307 176.117 -0.000 0.000 1.194 94 I CA 1.210 62.494 61.300 -0.028 0.000 1.473 94 I CB -0.147 37.815 38.000 -0.063 0.000 1.096 94 I HN 0.271 nan 8.210 nan 0.000 0.443 95 M N -0.009 119.624 119.600 0.055 0.000 2.686 95 M HA 0.070 4.583 4.480 0.054 0.000 0.246 95 M C 1.251 177.574 176.300 0.039 0.000 1.096 95 M CA 0.869 56.220 55.300 0.085 0.000 1.076 95 M CB 0.001 32.727 32.600 0.211 0.000 1.504 95 M HN 0.434 nan 8.290 nan 0.000 0.524 96 G N -0.014 108.801 108.800 0.026 0.000 2.140 96 G HA2 -0.244 3.749 3.960 0.054 0.000 0.211 96 G HA3 -0.244 3.749 3.960 0.054 0.000 0.211 96 G C -0.404 174.446 174.900 -0.082 0.000 1.013 96 G CA -0.549 44.515 45.100 -0.061 0.000 0.705 96 G HN 0.427 nan 8.290 nan 0.000 0.508 97 Y N 0.441 120.715 120.300 -0.043 0.000 2.519 97 Y HA 0.577 5.159 4.550 0.053 0.000 0.324 97 Y C 0.742 176.619 175.900 -0.038 0.000 1.214 97 Y CA -0.276 57.803 58.100 -0.035 0.000 1.260 97 Y CB 1.163 39.607 38.460 -0.027 0.000 1.311 97 Y HN 0.376 nan 8.280 nan 0.000 0.505 98 N N -0.314 118.484 118.700 0.163 0.000 2.361 98 N HA 0.622 5.394 4.740 0.054 0.000 0.302 98 N C -1.739 173.809 175.510 0.063 0.000 1.074 98 N CA -0.536 52.559 53.050 0.075 0.000 0.850 98 N CB 1.457 39.964 38.487 0.033 0.000 1.228 98 N HN 0.447 nan 8.380 nan 0.000 0.491 99 C N 0.214 119.528 119.300 0.025 0.000 2.797 99 C HA 0.795 5.288 4.460 0.054 0.000 0.306 99 C C -0.594 174.382 174.990 -0.023 0.000 1.207 99 C CA -0.439 58.580 59.018 0.002 0.000 1.507 99 C CB 1.877 29.610 27.740 -0.011 0.000 2.028 99 C HN 0.813 nan 8.230 nan 0.000 0.475 100 T N 2.505 117.036 114.554 -0.039 0.000 2.886 100 T HA 0.662 5.044 4.350 0.054 0.000 0.292 100 T C -0.948 173.686 174.700 -0.109 0.000 1.012 100 T CA -0.206 61.818 62.100 -0.127 0.000 0.982 100 T CB 0.926 69.668 68.868 -0.209 0.000 1.018 100 T HN 0.469 nan 8.240 nan 0.000 0.451 101 I N 3.016 123.497 120.570 -0.148 0.000 2.418 101 I HA 0.480 4.682 4.170 0.054 0.000 0.287 101 I C -0.993 175.062 176.117 -0.104 0.000 1.008 101 I CA -0.780 60.493 61.300 -0.044 0.000 1.104 101 I CB 1.390 39.392 38.000 0.003 0.000 1.264 101 I HN 0.492 nan 8.210 nan 0.000 0.438 102 F N 4.063 124.061 119.950 0.080 0.000 2.425 102 F HA 0.699 5.261 4.527 0.059 0.000 0.331 102 F C 0.596 176.459 175.800 0.105 0.000 1.085 102 F CA -0.539 57.523 58.000 0.105 0.000 1.028 102 F CB 1.653 40.730 39.000 0.129 0.000 1.177 102 F HN 0.410 nan 8.300 nan 0.000 0.487 103 A N 3.079 126.088 122.820 0.314 0.000 2.318 103 A HA 0.656 5.009 4.320 0.054 0.000 0.324 103 A C -2.001 175.728 177.584 0.241 0.000 1.170 103 A CA -0.531 51.639 52.037 0.221 0.000 0.810 103 A CB 0.579 19.654 19.000 0.124 0.000 1.198 103 A HN 0.739 nan 8.150 nan 0.000 0.484 104 Y N 1.314 121.651 120.300 0.061 0.000 2.457 104 Y HA 0.633 5.215 4.550 0.053 0.000 0.343 104 Y C 0.107 175.975 175.900 -0.053 0.000 0.994 104 Y CA 0.413 58.508 58.100 -0.008 0.000 1.031 104 Y CB 1.968 40.406 38.460 -0.037 0.000 1.246 104 Y HN 1.471 nan 8.280 nan 0.000 0.449 105 G N 4.169 112.569 108.800 -0.667 0.000 2.336 105 G HA2 0.102 4.095 3.960 0.054 0.000 0.300 105 G HA3 0.102 4.095 3.960 0.054 0.000 0.300 105 G C -1.964 172.705 174.900 -0.385 0.000 1.375 105 G CA -1.136 43.711 45.100 -0.421 0.000 0.885 105 G HN 0.786 nan 8.290 nan 0.000 0.599 106 Q N 0.111 119.765 119.800 -0.243 0.000 2.361 106 Q HA 0.378 4.750 4.340 0.054 0.000 0.276 106 Q C 0.417 176.334 176.000 -0.138 0.000 1.022 106 Q CA 0.257 55.952 55.803 -0.181 0.000 0.898 106 Q CB 0.255 28.924 28.738 -0.114 0.000 1.246 106 Q HN 0.558 nan 8.270 nan 0.000 0.410 107 T N 3.103 117.583 114.554 -0.123 0.000 2.849 107 T HA 0.176 4.559 4.350 0.054 0.000 0.289 107 T C 0.932 175.596 174.700 -0.060 0.000 1.010 107 T CA 1.103 63.153 62.100 -0.084 0.000 1.161 107 T CB 0.008 68.834 68.868 -0.071 0.000 0.989 107 T HN 0.966 nan 8.240 nan 0.000 0.523 108 G N 2.487 111.260 108.800 -0.046 0.000 2.179 108 G HA2 -0.292 3.701 3.960 0.054 0.000 0.220 108 G HA3 -0.292 3.701 3.960 0.054 0.000 0.220 108 G C 0.850 175.723 174.900 -0.044 0.000 0.990 108 G CA 0.561 45.639 45.100 -0.037 0.000 0.646 108 G HN 0.999 nan 8.290 nan 0.000 0.517 109 T N -2.367 112.157 114.554 -0.049 0.000 3.022 109 T HA 0.489 4.872 4.350 0.054 0.000 0.250 109 T C 1.934 176.611 174.700 -0.039 0.000 1.060 109 T CA 1.496 63.564 62.100 -0.054 0.000 1.013 109 T CB 0.803 69.635 68.868 -0.061 0.000 0.982 109 T HN 2.117 nan 8.240 nan 0.000 0.508 110 G N 1.431 110.227 108.800 -0.006 0.000 2.147 110 G HA2 -0.171 3.821 3.960 0.054 0.000 0.128 110 G HA3 -0.171 3.821 3.960 0.054 0.000 0.128 110 G C 0.641 175.605 174.900 0.105 0.000 1.026 110 G CA 0.105 45.245 45.100 0.067 0.000 0.693 110 G HN 0.440 nan 8.290 nan 0.000 0.499 111 K N -0.255 120.175 120.400 0.050 0.000 2.009 111 K HA -0.090 4.263 4.320 0.054 0.000 0.210 111 K C 2.552 179.188 176.600 0.061 0.000 1.049 111 K CA 2.033 58.349 56.287 0.047 0.000 0.929 111 K CB -0.295 32.212 32.500 0.013 0.000 0.714 111 K HN 0.306 nan 8.250 nan 0.000 0.440 112 T N 1.047 115.638 114.554 0.062 0.000 2.777 112 T HA -0.131 4.251 4.350 0.054 0.000 0.266 112 T C 1.503 176.243 174.700 0.066 0.000 1.040 112 T CA 1.039 63.172 62.100 0.055 0.000 1.141 112 T CB -0.343 68.558 68.868 0.055 0.000 0.868 112 T HN 0.168 nan 8.240 nan 0.000 0.444 113 F N 2.163 122.103 119.950 -0.017 0.000 2.095 113 F HA -0.201 4.357 4.527 0.053 0.000 0.298 113 F C 2.446 178.229 175.800 -0.029 0.000 1.104 113 F CA 1.520 59.508 58.000 -0.021 0.000 1.232 113 F CB -0.782 38.204 39.000 -0.023 0.000 0.987 113 F HN 0.074 nan 8.300 nan 0.000 0.475 114 T N 0.603 115.205 114.554 0.080 0.000 2.674 114 T HA -0.196 4.186 4.350 0.054 0.000 0.265 114 T C 2.032 176.678 174.700 -0.091 0.000 1.039 114 T CA 1.610 63.697 62.100 -0.021 0.000 1.150 114 T CB -0.239 68.653 68.868 0.041 0.000 0.864 114 T HN 0.126 nan 8.240 nan 0.000 0.427 115 M N 0.868 120.438 119.600 -0.049 0.000 2.200 115 M HA 0.058 4.570 4.480 0.054 0.000 0.265 115 M C 1.962 178.195 176.300 -0.112 0.000 1.066 115 M CA 1.547 56.813 55.300 -0.058 0.000 1.127 115 M CB -0.700 31.890 32.600 -0.016 0.000 1.379 115 M HN 0.353 nan 8.290 nan 0.000 0.420 116 E N -1.405 118.723 120.200 -0.121 0.000 2.256 116 E HA 0.314 4.696 4.350 0.054 0.000 0.198 116 E C 1.009 177.498 176.600 -0.185 0.000 0.908 116 E CA 0.393 56.710 56.400 -0.138 0.000 0.915 116 E CB 0.422 30.071 29.700 -0.084 0.000 0.890 116 E HN 0.470 nan 8.360 nan 0.000 0.484 117 G N 1.584 110.210 108.800 -0.290 0.000 2.698 117 G HA2 -0.262 3.730 3.960 0.054 0.000 0.233 117 G HA3 -0.262 3.730 3.960 0.054 0.000 0.233 117 G C -0.467 174.308 174.900 -0.208 0.000 1.352 117 G CA -0.023 44.797 45.100 -0.467 0.000 0.879 117 G HN 0.209 nan 8.290 nan 0.000 0.567 118 E N -0.730 119.377 120.200 -0.155 0.000 2.456 118 E HA 0.584 4.966 4.350 0.054 0.000 0.276 118 E C -0.455 176.168 176.600 0.038 0.000 0.981 118 E CA -1.218 55.195 56.400 0.021 0.000 0.814 118 E CB 1.277 31.065 29.700 0.146 0.000 1.382 118 E HN 0.446 nan 8.360 nan 0.000 0.459 119 R N 0.482 121.031 120.500 0.083 0.000 2.428 119 R HA 0.417 4.790 4.340 0.054 0.000 0.294 119 R C -0.446 175.917 176.300 0.106 0.000 1.000 119 R CA -0.580 55.576 56.100 0.094 0.000 0.960 119 R CB 1.207 31.576 30.300 0.115 0.000 1.076 119 R HN 0.375 nan 8.270 nan 0.000 0.475 120 S N 4.253 120.029 115.700 0.127 0.000 2.549 120 S HA 0.160 4.663 4.470 0.054 0.000 0.283 120 S C -1.832 172.841 174.600 0.122 0.000 1.320 120 S CA -0.717 57.579 58.200 0.160 0.000 1.058 120 S CB 0.320 63.704 63.200 0.308 0.000 0.882 120 S HN 0.363 nan 8.310 nan 0.000 0.498 121 P HA 0.174 nan 4.420 nan 0.000 0.270 121 P C 0.156 177.480 177.300 0.040 0.000 1.223 121 P CA -0.081 63.057 63.100 0.062 0.000 0.785 121 P CB 0.129 31.859 31.700 0.050 0.000 0.923 122 N N 0.663 119.380 118.700 0.028 0.000 2.776 122 N HA -0.211 4.562 4.740 0.054 0.000 0.250 122 N C -0.321 175.186 175.510 -0.006 0.000 1.112 122 N CA 1.323 54.377 53.050 0.008 0.000 0.733 122 N CB -1.803 36.681 38.487 -0.004 0.000 1.097 122 N HN 0.646 nan 8.380 nan 0.000 0.558 123 E N -1.688 118.519 120.200 0.011 0.000 2.722 123 E HA -0.349 4.034 4.350 0.054 0.000 0.265 123 E C 0.638 177.208 176.600 -0.051 0.000 1.081 123 E CA 0.919 57.319 56.400 0.001 0.000 0.781 123 E CB -1.078 28.622 29.700 -0.001 0.000 1.372 123 E HN 0.749 nan 8.360 nan 0.000 0.423 124 E N -0.685 119.463 120.200 -0.086 0.000 2.118 124 E HA -0.153 4.229 4.350 0.054 0.000 0.195 124 E C 0.079 176.400 176.600 -0.466 0.000 0.992 124 E CA 1.215 57.441 56.400 -0.289 0.000 0.804 124 E CB 0.244 29.733 29.700 -0.351 0.000 0.741 124 E HN 0.340 nan 8.360 nan 0.000 0.458 125 Y N -0.678 119.596 120.300 -0.044 0.000 2.570 125 Y HA 0.195 4.778 4.550 0.054 0.000 0.345 125 Y C 0.446 176.290 175.900 -0.093 0.000 1.014 125 Y CA -0.996 57.059 58.100 -0.075 0.000 1.063 125 Y CB 1.692 40.100 38.460 -0.087 0.000 1.272 125 Y HN -0.165 nan 8.280 nan 0.000 0.477 126 T N -1.624 112.953 114.554 0.039 0.000 2.813 126 T HA -0.031 4.351 4.350 0.054 0.000 0.297 126 T C 1.094 175.711 174.700 -0.139 0.000 1.036 126 T CA -0.567 61.485 62.100 -0.080 0.000 1.044 126 T CB 0.542 69.301 68.868 -0.182 0.000 0.993 126 T HN 0.940 nan 8.240 nan 0.000 0.535 127 W N 1.057 122.166 121.300 -0.319 0.000 2.425 127 W HA -0.037 4.656 4.660 0.054 0.000 0.277 127 W C 1.133 177.473 176.519 -0.299 0.000 1.231 127 W CA 1.002 58.110 57.345 -0.395 0.000 1.248 127 W CB -0.803 28.202 29.460 -0.758 0.000 1.117 127 W HN 0.787 nan 8.180 nan 0.000 0.568 128 E N 0.879 120.344 120.200 -1.224 0.000 2.204 128 E HA -0.159 4.224 4.350 0.054 0.000 0.194 128 E C 1.447 177.564 176.600 -0.804 0.000 0.989 128 E CA 1.354 56.913 56.400 -1.402 0.000 0.824 128 E CB -0.154 28.759 29.700 -1.313 0.000 0.756 128 E HN 0.512 nan 8.360 nan 0.000 0.477 129 E N 0.441 120.337 120.200 -0.506 0.000 2.526 129 E HA 0.009 4.391 4.350 0.054 0.000 0.208 129 E C -0.114 176.233 176.600 -0.422 0.000 0.997 129 E CA -0.232 55.950 56.400 -0.363 0.000 0.961 129 E CB 0.518 30.109 29.700 -0.181 0.000 1.030 129 E HN 0.036 nan 8.360 nan 0.000 0.483 130 D N 1.916 122.096 120.400 -0.367 0.000 2.401 130 D HA 0.001 4.673 4.640 0.054 0.000 0.254 130 D C -1.676 174.349 176.300 -0.459 0.000 1.192 130 D CA -1.804 51.929 54.000 -0.445 0.000 0.885 130 D CB 1.375 42.081 40.800 -0.158 0.000 1.147 130 D HN -0.083 nan 8.370 nan 0.000 0.478 131 P HA -0.040 nan 4.420 nan 0.000 0.225 131 P C 1.181 178.352 177.300 -0.214 0.000 1.148 131 P CA 0.720 63.607 63.100 -0.354 0.000 0.779 131 P CB 0.204 31.713 31.700 -0.319 0.000 0.780 132 L N -1.881 119.235 121.223 -0.179 0.000 2.591 132 L HA 0.222 4.595 4.340 0.054 0.000 0.228 132 L C 1.114 177.823 176.870 -0.268 0.000 1.133 132 L CA -0.543 54.212 54.840 -0.143 0.000 0.880 132 L CB -0.679 41.384 42.059 0.006 0.000 1.033 132 L HN -0.139 nan 8.230 nan 0.000 0.450 133 A N 0.601 123.289 122.820 -0.220 0.000 2.540 133 A HA 0.442 4.794 4.320 0.054 0.000 0.239 133 A C 0.809 178.237 177.584 -0.261 0.000 1.061 133 A CA 0.578 52.499 52.037 -0.194 0.000 0.758 133 A CB 0.100 19.021 19.000 -0.133 0.000 0.991 133 A HN 0.297 nan 8.150 nan 0.000 0.502 134 G N 0.171 108.821 108.800 -0.250 0.000 2.782 134 G HA2 0.440 4.433 3.960 0.054 0.000 0.201 134 G HA3 0.440 4.433 3.960 0.054 0.000 0.201 134 G C 0.914 175.731 174.900 -0.139 0.000 1.374 134 G CA -0.219 44.733 45.100 -0.246 0.000 1.039 134 G HN 0.595 nan 8.290 nan 0.000 0.576 135 I N -0.099 120.407 120.570 -0.108 0.000 2.202 135 I HA -0.100 4.102 4.170 0.054 0.000 0.242 135 I C 2.674 178.757 176.117 -0.057 0.000 1.091 135 I CA 0.919 62.194 61.300 -0.042 0.000 1.368 135 I CB -0.204 37.776 38.000 -0.033 0.000 1.058 135 I HN 0.320 nan 8.210 nan 0.000 0.410 136 I N 1.152 121.632 120.570 -0.149 0.000 2.099 136 I HA -0.206 3.996 4.170 0.054 0.000 0.239 136 I C -0.303 175.730 176.117 -0.140 0.000 1.066 136 I CA 1.661 62.801 61.300 -0.266 0.000 1.324 136 I CB -1.788 35.868 38.000 -0.575 0.000 1.037 136 I HN 0.190 nan 8.210 nan 0.000 0.401 137 P HA -0.131 nan 4.420 nan 0.000 0.217 137 P C 1.476 178.911 177.300 0.225 0.000 1.151 137 P CA 1.522 64.689 63.100 0.112 0.000 0.828 137 P CB -0.162 31.639 31.700 0.168 0.000 0.788 138 R N -0.447 120.098 120.500 0.075 0.000 2.081 138 R HA -0.066 4.306 4.340 0.054 0.000 0.235 138 R C 2.477 178.879 176.300 0.170 0.000 1.131 138 R CA 2.013 58.116 56.100 0.004 0.000 0.960 138 R CB -1.305 28.855 30.300 -0.233 0.000 0.856 138 R HN 0.198 nan 8.270 nan 0.000 0.436 139 T N 1.635 116.296 114.554 0.178 0.000 2.684 139 T HA -0.114 4.268 4.350 0.054 0.000 0.267 139 T C 1.890 176.702 174.700 0.185 0.000 1.036 139 T CA 1.191 63.399 62.100 0.180 0.000 1.148 139 T CB -0.166 68.761 68.868 0.100 0.000 0.863 139 T HN 0.126 nan 8.240 nan 0.000 0.436 140 L N 0.013 121.369 121.223 0.222 0.000 2.056 140 L HA -0.106 4.266 4.340 0.054 0.000 0.207 140 L C 2.668 179.824 176.870 0.478 0.000 1.078 140 L CA 1.376 56.407 54.840 0.320 0.000 0.749 140 L CB -0.700 41.564 42.059 0.341 0.000 0.901 140 L HN 0.426 nan 8.230 nan 0.000 0.433 141 H N 0.161 119.474 119.070 0.405 0.000 2.352 141 H HA -0.172 4.416 4.556 0.054 0.000 0.299 141 H C 2.108 177.581 175.328 0.242 0.000 1.097 141 H CA 1.613 57.869 56.048 0.346 0.000 1.311 141 H CB 0.387 30.218 29.762 0.116 0.000 1.377 141 H HN 0.343 nan 8.280 nan 0.000 0.504 142 Q N 0.453 120.356 119.800 0.173 0.000 2.172 142 Q HA -0.039 4.333 4.340 0.054 0.000 0.200 142 Q C 2.745 178.741 176.000 -0.007 0.000 0.964 142 Q CA 0.518 56.376 55.803 0.092 0.000 0.855 142 Q CB -0.102 28.779 28.738 0.238 0.000 0.918 142 Q HN 0.580 nan 8.270 nan 0.000 0.444 143 I N 0.041 120.590 120.570 -0.035 0.000 2.163 143 I HA -0.289 3.913 4.170 0.054 0.000 0.243 143 I C 1.841 177.740 176.117 -0.363 0.000 1.085 143 I CA 1.355 62.513 61.300 -0.236 0.000 1.347 143 I CB -0.338 37.475 38.000 -0.311 0.000 1.044 143 I HN 0.052 nan 8.210 nan 0.000 0.408 144 F N 0.657 120.590 119.950 -0.029 0.000 2.186 144 F HA -0.180 4.380 4.527 0.054 0.000 0.299 144 F C 2.547 178.300 175.800 -0.079 0.000 1.090 144 F CA 1.329 59.342 58.000 0.020 0.000 1.307 144 F CB -0.562 38.509 39.000 0.118 0.000 1.019 144 F HN 0.003 nan 8.300 nan 0.000 0.489 145 E N 0.710 120.904 120.200 -0.010 0.000 2.051 145 E HA -0.178 4.205 4.350 0.054 0.000 0.192 145 E C 2.052 178.619 176.600 -0.056 0.000 0.991 145 E CA 1.513 57.871 56.400 -0.069 0.000 0.799 145 E CB -0.092 29.526 29.700 -0.135 0.000 0.748 145 E HN 0.224 nan 8.360 nan 0.000 0.449 146 K N -0.534 119.807 120.400 -0.099 0.000 2.062 146 K HA 0.002 4.355 4.320 0.054 0.000 0.205 146 K C 2.014 178.510 176.600 -0.174 0.000 1.051 146 K CA 1.100 57.317 56.287 -0.117 0.000 0.941 146 K CB 0.009 32.432 32.500 -0.127 0.000 0.719 146 K HN 0.192 nan 8.250 nan 0.000 0.440 147 L N 0.354 121.374 121.223 -0.339 0.000 2.416 147 L HA 0.040 4.413 4.340 0.054 0.000 0.216 147 L C 0.633 177.383 176.870 -0.199 0.000 1.098 147 L CA 0.184 54.727 54.840 -0.494 0.000 0.840 147 L CB -0.001 41.280 42.059 -1.296 0.000 0.981 147 L HN -0.035 nan 8.230 nan 0.000 0.462 148 T N 1.543 116.093 114.554 -0.007 0.000 2.769 148 T HA -0.018 4.364 4.350 0.054 0.000 0.293 148 T C 0.288 175.079 174.700 0.151 0.000 0.931 148 T CA 0.147 62.401 62.100 0.256 0.000 1.139 148 T CB 0.093 69.140 68.868 0.299 0.000 0.881 148 T HN 0.250 nan 8.240 nan 0.000 0.532 149 D N 2.937 123.441 120.400 0.174 0.000 2.723 149 D HA -0.168 4.504 4.640 0.054 0.000 0.236 149 D C 0.280 176.621 176.300 0.068 0.000 1.138 149 D CA 0.423 54.488 54.000 0.108 0.000 0.676 149 D CB -0.576 40.275 40.800 0.086 0.000 1.069 149 D HN 0.594 nan 8.370 nan 0.000 0.430 150 N N -0.618 118.117 118.700 0.058 0.000 2.338 150 N HA 0.250 5.022 4.740 0.054 0.000 0.251 150 N C 1.337 176.862 175.510 0.026 0.000 1.199 150 N CA 0.727 53.791 53.050 0.024 0.000 0.879 150 N CB 1.085 39.566 38.487 -0.011 0.000 1.159 150 N HN 0.455 nan 8.380 nan 0.000 0.514 151 G N 0.417 109.245 108.800 0.046 0.000 2.175 151 G HA2 -0.230 3.762 3.960 0.054 0.000 0.244 151 G HA3 -0.230 3.762 3.960 0.054 0.000 0.244 151 G C 0.095 175.031 174.900 0.059 0.000 0.982 151 G CA 0.236 45.362 45.100 0.043 0.000 0.641 151 G HN 0.307 nan 8.290 nan 0.000 0.527 152 T N 1.353 115.957 114.554 0.083 0.000 2.770 152 T HA 0.544 4.927 4.350 0.054 0.000 0.283 152 T C -0.270 174.584 174.700 0.256 0.000 0.988 152 T CA -0.474 61.699 62.100 0.122 0.000 0.957 152 T CB 1.978 70.877 68.868 0.052 0.000 0.930 152 T HN 0.342 nan 8.240 nan 0.000 0.443 153 E N 2.832 123.157 120.200 0.208 0.000 2.259 153 E HA 0.530 4.912 4.350 0.054 0.000 0.281 153 E C -0.620 176.151 176.600 0.284 0.000 1.037 153 E CA -0.467 56.053 56.400 0.199 0.000 0.854 153 E CB 0.680 30.438 29.700 0.097 0.000 1.051 153 E HN 0.637 nan 8.360 nan 0.000 0.409 154 F N -0.468 119.509 119.950 0.044 0.000 2.668 154 F HA 0.649 5.208 4.527 0.054 0.000 0.309 154 F C -0.942 174.889 175.800 0.051 0.000 1.117 154 F CA -1.067 56.955 58.000 0.037 0.000 0.951 154 F CB 1.330 40.327 39.000 -0.006 0.000 1.323 154 F HN 0.258 nan 8.300 nan 0.000 0.451 155 S N 0.966 116.701 115.700 0.059 0.000 2.536 155 S HA 0.856 5.359 4.470 0.054 0.000 0.287 155 S C -1.644 173.029 174.600 0.122 0.000 1.101 155 S CA -0.759 57.429 58.200 -0.019 0.000 0.950 155 S CB 1.632 64.811 63.200 -0.035 0.000 1.056 155 S HN 0.797 nan 8.310 nan 0.000 0.481 156 V N 2.459 122.426 119.914 0.088 0.000 2.495 156 V HA 0.564 4.716 4.120 0.054 0.000 0.298 156 V C -0.346 175.791 176.094 0.071 0.000 1.031 156 V CA -0.621 61.742 62.300 0.106 0.000 0.871 156 V CB 1.612 33.495 31.823 0.100 0.000 0.988 156 V HN 0.913 nan 8.190 nan 0.000 0.432 157 K N 3.151 123.593 120.400 0.069 0.000 2.324 157 K HA 0.803 5.155 4.320 0.054 0.000 0.253 157 K C -1.012 175.598 176.600 0.018 0.000 0.932 157 K CA -0.697 55.606 56.287 0.027 0.000 0.799 157 K CB 2.554 35.069 32.500 0.025 0.000 1.154 157 K HN 0.613 nan 8.250 nan 0.000 0.425 158 V N -1.074 118.822 119.914 -0.029 0.000 2.864 158 V HA 0.817 4.969 4.120 0.054 0.000 0.314 158 V C -0.514 175.436 176.094 -0.241 0.000 1.073 158 V CA -0.596 61.618 62.300 -0.143 0.000 0.956 158 V CB 1.652 33.405 31.823 -0.116 0.000 1.023 158 V HN 0.893 nan 8.190 nan 0.000 0.435 159 S N 3.394 118.860 115.700 -0.390 0.000 2.618 159 S HA 0.881 5.384 4.470 0.054 0.000 0.277 159 S C -1.421 172.892 174.600 -0.478 0.000 1.138 159 S CA -0.789 57.213 58.200 -0.330 0.000 0.844 159 S CB 1.924 65.025 63.200 -0.166 0.000 1.127 159 S HN 1.648 nan 8.310 nan 0.000 0.474 160 L N 1.839 122.897 121.223 -0.275 0.000 2.457 160 L HA 0.733 5.105 4.340 0.054 0.000 0.266 160 L C -1.773 175.089 176.870 -0.014 0.000 0.979 160 L CA -0.608 54.130 54.840 -0.169 0.000 0.857 160 L CB 1.373 43.375 42.059 -0.095 0.000 1.213 160 L HN 0.881 nan 8.230 nan 0.000 0.418 161 L N 4.291 125.529 121.223 0.026 0.000 2.322 161 L HA 0.696 5.068 4.340 0.054 0.000 0.281 161 L C -0.823 176.134 176.870 0.145 0.000 1.014 161 L CA 0.211 55.098 54.840 0.079 0.000 0.815 161 L CB 1.677 43.764 42.059 0.046 0.000 1.247 161 L HN 0.673 nan 8.230 nan 0.000 0.421 162 E N 5.499 125.834 120.200 0.226 0.000 2.288 162 E HA 0.531 4.913 4.350 0.054 0.000 0.268 162 E C -1.318 175.507 176.600 0.374 0.000 0.885 162 E CA -0.690 55.887 56.400 0.295 0.000 0.767 162 E CB 2.791 32.702 29.700 0.352 0.000 1.220 162 E HN 0.503 nan 8.360 nan 0.000 0.427 163 I N 2.347 123.123 120.570 0.343 0.000 2.418 163 I HA 0.330 4.533 4.170 0.054 0.000 0.287 163 I C -1.315 175.036 176.117 0.390 0.000 1.008 163 I CA -0.903 60.608 61.300 0.353 0.000 1.104 163 I CB 1.082 39.242 38.000 0.266 0.000 1.264 163 I HN 0.492 nan 8.210 nan 0.000 0.438 164 Y N 6.587 127.093 120.300 0.345 0.000 2.386 164 Y HA 0.276 4.861 4.550 0.058 0.000 0.334 164 Y C 0.637 176.689 175.900 0.252 0.000 1.002 164 Y CA -0.720 57.518 58.100 0.231 0.000 1.068 164 Y CB 1.361 39.971 38.460 0.250 0.000 1.203 164 Y HN 0.735 nan 8.280 nan 0.000 0.443 165 N N 4.651 123.168 118.700 -0.305 0.000 2.727 165 N HA -0.237 4.535 4.740 0.054 0.000 0.249 165 N C -0.605 174.927 175.510 0.037 0.000 1.048 165 N CA 0.969 53.926 53.050 -0.154 0.000 0.714 165 N CB -0.259 38.186 38.487 -0.071 0.000 0.959 165 N HN 0.915 nan 8.380 nan 0.000 0.544 166 E N -1.995 118.242 120.200 0.062 0.000 2.883 166 E HA -0.232 4.150 4.350 0.054 0.000 0.271 166 E C -0.601 176.033 176.600 0.057 0.000 1.049 166 E CA 1.499 57.935 56.400 0.061 0.000 0.817 166 E CB -1.348 28.368 29.700 0.026 0.000 1.407 166 E HN 0.746 nan 8.360 nan 0.000 0.434 167 E N -0.242 120.030 120.200 0.120 0.000 2.249 167 E HA 0.677 5.059 4.350 0.054 0.000 0.263 167 E C 0.308 176.834 176.600 -0.124 0.000 0.950 167 E CA -0.889 55.495 56.400 -0.027 0.000 0.827 167 E CB 1.495 31.188 29.700 -0.012 0.000 1.220 167 E HN -0.019 nan 8.360 nan 0.000 0.411 168 L N 1.707 122.675 121.223 -0.426 0.000 2.346 168 L HA 0.563 4.935 4.340 0.054 0.000 0.276 168 L C -1.018 175.462 176.870 -0.650 0.000 1.006 168 L CA -0.723 53.934 54.840 -0.303 0.000 0.817 168 L CB 0.796 42.765 42.059 -0.150 0.000 1.272 168 L HN 0.441 nan 8.230 nan 0.000 0.421 169 F N 0.286 120.294 119.950 0.098 0.000 2.565 169 F HA 0.326 4.885 4.527 0.053 0.000 0.313 169 F C -0.156 175.681 175.800 0.060 0.000 1.091 169 F CA -0.805 57.243 58.000 0.080 0.000 0.915 169 F CB 1.994 41.063 39.000 0.114 0.000 1.208 169 F HN 0.335 nan 8.300 nan 0.000 0.453 170 D N 3.170 123.684 120.400 0.191 0.000 2.373 170 D HA 0.237 4.910 4.640 0.054 0.000 0.227 170 D C 0.048 176.407 176.300 0.098 0.000 1.091 170 D CA -0.141 53.922 54.000 0.105 0.000 0.840 170 D CB 1.255 42.086 40.800 0.052 0.000 1.060 170 D HN 0.382 nan 8.370 nan 0.000 0.502 171 L N 3.981 125.253 121.223 0.082 0.000 2.607 171 L HA 0.172 4.545 4.340 0.054 0.000 0.228 171 L C 1.506 178.388 176.870 0.021 0.000 1.123 171 L CA 0.340 55.215 54.840 0.058 0.000 0.890 171 L CB -0.108 42.005 42.059 0.089 0.000 1.103 171 L HN 0.553 nan 8.230 nan 0.000 0.468 172 L N -0.983 120.240 121.223 0.000 0.000 2.575 172 L HA 0.136 4.509 4.340 0.054 0.000 0.228 172 L C 0.914 177.774 176.870 -0.016 0.000 1.075 172 L CA -0.096 54.733 54.840 -0.018 0.000 0.867 172 L CB 0.159 42.187 42.059 -0.051 0.000 1.097 172 L HN 0.196 nan 8.230 nan 0.000 0.485 173 N N 2.347 121.042 118.700 -0.009 0.000 2.416 173 N HA 0.010 4.782 4.740 0.054 0.000 0.271 173 N C -1.883 173.623 175.510 -0.006 0.000 1.245 173 N CA -1.365 51.682 53.050 -0.006 0.000 0.940 173 N CB 1.178 39.666 38.487 0.001 0.000 1.175 173 N HN -0.055 nan 8.380 nan 0.000 0.483 174 P HA -0.010 nan 4.420 nan 0.000 0.237 174 P C 0.494 177.789 177.300 -0.009 0.000 1.178 174 P CA 0.696 63.789 63.100 -0.012 0.000 0.766 174 P CB 0.357 32.050 31.700 -0.012 0.000 0.876 175 S N -2.165 113.532 115.700 -0.005 0.000 2.663 175 S HA 0.295 4.798 4.470 0.054 0.000 0.243 175 S C 0.225 174.825 174.600 0.000 0.000 1.009 175 S CA -0.346 57.852 58.200 -0.003 0.000 0.988 175 S CB -0.447 62.752 63.200 -0.001 0.000 0.896 175 S HN -0.032 nan 8.310 nan 0.000 0.502 176 S N 0.807 116.508 115.700 0.002 0.000 2.547 176 S HA 0.428 4.930 4.470 0.054 0.000 0.281 176 S C -1.487 173.119 174.600 0.009 0.000 1.118 176 S CA -0.519 57.687 58.200 0.009 0.000 0.947 176 S CB 1.501 64.711 63.200 0.016 0.000 1.053 176 S HN 0.359 nan 8.310 nan 0.000 0.482 177 D N 3.064 123.471 120.400 0.012 0.000 2.472 177 D HA 0.035 4.707 4.640 0.054 0.000 0.248 177 D C 1.522 177.842 176.300 0.034 0.000 1.174 177 D CA 0.292 54.298 54.000 0.011 0.000 0.883 177 D CB 1.097 41.905 40.800 0.013 0.000 1.149 177 D HN 0.292 nan 8.370 nan 0.000 0.488 178 V N 3.872 123.790 119.914 0.007 0.000 2.250 178 V HA -0.357 3.795 4.120 0.054 0.000 0.253 178 V C 2.277 178.443 176.094 0.120 0.000 1.065 178 V CA 2.877 65.185 62.300 0.013 0.000 1.039 178 V CB -0.567 31.180 31.823 -0.126 0.000 0.647 178 V HN 0.822 nan 8.190 nan 0.000 0.446 179 S N -0.952 114.786 115.700 0.063 0.000 2.571 179 S HA -0.110 4.392 4.470 0.054 0.000 0.245 179 S C 0.625 175.338 174.600 0.187 0.000 0.976 179 S CA 0.640 58.924 58.200 0.139 0.000 0.954 179 S CB -0.705 62.523 63.200 0.046 0.000 0.756 179 S HN 0.786 nan 8.310 nan 0.000 0.535 180 E N 1.482 121.771 120.200 0.148 0.000 2.152 180 E HA 0.351 4.734 4.350 0.054 0.000 0.285 180 E C -0.334 176.287 176.600 0.036 0.000 1.043 180 E CA -0.490 55.959 56.400 0.082 0.000 0.839 180 E CB 0.610 30.339 29.700 0.049 0.000 1.069 180 E HN 0.299 nan 8.360 nan 0.000 0.399 181 R N 2.179 122.635 120.500 -0.074 0.000 2.490 181 R HA 0.335 4.708 4.340 0.054 0.000 0.278 181 R C -0.169 176.026 176.300 -0.176 0.000 1.069 181 R CA -0.221 55.705 56.100 -0.290 0.000 1.080 181 R CB 0.511 30.641 30.300 -0.284 0.000 1.030 181 R HN 0.396 nan 8.270 nan 0.000 0.491 182 L N 1.815 122.917 121.223 -0.203 0.000 2.416 182 L HA 0.398 4.770 4.340 0.054 0.000 0.262 182 L C 0.129 176.930 176.870 -0.115 0.000 1.093 182 L CA -0.785 53.994 54.840 -0.101 0.000 0.801 182 L CB 1.093 43.111 42.059 -0.069 0.000 1.191 182 L HN 0.428 nan 8.230 nan 0.000 0.459 183 Q N 1.553 121.312 119.800 -0.068 0.000 2.306 183 Q HA 0.589 4.961 4.340 0.054 0.000 0.265 183 Q C -0.842 175.050 176.000 -0.181 0.000 1.022 183 Q CA -0.493 55.202 55.803 -0.181 0.000 0.853 183 Q CB 2.938 31.538 28.738 -0.230 0.000 1.327 183 Q HN 0.500 nan 8.270 nan 0.000 0.449 184 M N 2.290 121.692 119.600 -0.330 0.000 2.364 184 M HA 0.628 5.141 4.480 0.054 0.000 0.334 184 M C -1.857 174.196 176.300 -0.412 0.000 1.107 184 M CA -0.374 54.810 55.300 -0.194 0.000 0.988 184 M CB 0.953 33.488 32.600 -0.108 0.000 1.673 184 M HN 0.590 nan 8.290 nan 0.000 0.441 185 F N 0.597 120.542 119.950 -0.008 0.000 2.620 185 F HA 0.475 5.035 4.527 0.056 0.000 0.320 185 F C -0.146 175.651 175.800 -0.004 0.000 1.069 185 F CA -0.802 57.195 58.000 -0.005 0.000 0.953 185 F CB 1.248 40.244 39.000 -0.006 0.000 1.322 185 F HN 0.500 nan 8.300 nan 0.000 0.479 186 D N 0.815 121.332 120.400 0.195 0.000 2.414 186 D HA 0.006 4.679 4.640 0.054 0.000 0.242 186 D C -0.744 175.611 176.300 0.092 0.000 1.129 186 D CA 0.317 54.383 54.000 0.109 0.000 0.885 186 D CB 0.921 41.766 40.800 0.075 0.000 1.198 186 D HN 0.384 nan 8.370 nan 0.000 0.437 187 D N 1.910 122.341 120.400 0.052 0.000 2.339 187 D HA 0.131 4.803 4.640 0.054 0.000 0.241 187 D C -1.770 174.538 176.300 0.013 0.000 1.183 187 D CA -2.062 51.954 54.000 0.026 0.000 0.859 187 D CB 1.529 42.339 40.800 0.016 0.000 1.067 187 D HN -0.042 nan 8.370 nan 0.000 0.484 188 P HA -0.049 nan 4.420 nan 0.000 0.222 188 P C 1.085 178.384 177.300 -0.002 0.000 1.147 188 P CA 0.855 63.956 63.100 0.001 0.000 0.790 188 P CB 0.411 32.105 31.700 -0.009 0.000 0.780 189 R N -0.475 120.022 120.500 -0.005 0.000 2.064 189 R HA 0.006 4.379 4.340 0.054 0.000 0.228 189 R C 0.376 176.673 176.300 -0.005 0.000 1.144 189 R CA 0.945 57.042 56.100 -0.006 0.000 0.932 189 R CB -0.800 29.495 30.300 -0.007 0.000 0.833 189 R HN 0.232 nan 8.270 nan 0.000 0.429 190 N N 2.635 121.332 118.700 -0.006 0.000 2.462 190 N HA -0.004 4.768 4.740 0.054 0.000 0.242 190 N C 0.593 176.098 175.510 -0.008 0.000 1.010 190 N CA -0.071 52.973 53.050 -0.010 0.000 0.939 190 N CB 1.391 39.870 38.487 -0.014 0.000 1.127 190 N HN 0.197 nan 8.380 nan 0.000 0.509 191 K N 2.156 122.552 120.400 -0.007 0.000 2.281 191 K HA -0.132 4.220 4.320 0.054 0.000 0.203 191 K C 0.558 177.152 176.600 -0.011 0.000 1.046 191 K CA 1.204 57.490 56.287 -0.002 0.000 0.938 191 K CB 0.129 32.631 32.500 0.003 0.000 0.737 191 K HN 0.318 nan 8.250 nan 0.000 0.458 192 R N 0.724 121.204 120.500 -0.033 0.000 2.468 192 R HA 0.210 4.583 4.340 0.054 0.000 0.280 192 R C 0.605 176.864 176.300 -0.069 0.000 0.963 192 R CA 0.051 56.110 56.100 -0.068 0.000 1.083 192 R CB 1.016 31.244 30.300 -0.120 0.000 1.200 192 R HN 0.282 nan 8.270 nan 0.000 0.541 193 G N 0.069 108.848 108.800 -0.035 0.000 2.521 193 G HA2 0.506 4.498 3.960 0.054 0.000 0.323 193 G HA3 0.506 4.498 3.960 0.054 0.000 0.323 193 G C -0.605 174.295 174.900 0.001 0.000 1.211 193 G CA -0.377 44.710 45.100 -0.022 0.000 0.979 193 G HN 0.030 nan 8.290 nan 0.000 0.490 194 V N -2.235 117.686 119.914 0.013 0.000 3.007 194 V HA 0.696 4.849 4.120 0.054 0.000 0.311 194 V C -0.833 175.293 176.094 0.053 0.000 1.120 194 V CA -1.286 61.038 62.300 0.040 0.000 0.980 194 V CB 2.025 33.869 31.823 0.035 0.000 1.033 194 V HN 0.550 nan 8.190 nan 0.000 0.429 195 I N 4.145 124.773 120.570 0.096 0.000 2.354 195 I HA 0.468 4.671 4.170 0.054 0.000 0.292 195 I C -0.387 175.819 176.117 0.149 0.000 0.989 195 I CA -0.658 60.703 61.300 0.103 0.000 1.188 195 I CB 1.625 39.680 38.000 0.092 0.000 1.342 195 I HN 0.512 nan 8.210 nan 0.000 0.457 196 I N 5.795 126.421 120.570 0.094 0.000 2.307 196 I HA 0.232 4.434 4.170 0.054 0.000 0.287 196 I C 0.552 176.725 176.117 0.094 0.000 1.054 196 I CA -0.639 60.712 61.300 0.084 0.000 1.218 196 I CB 0.548 38.570 38.000 0.037 0.000 1.398 196 I HN 0.537 nan 8.210 nan 0.000 0.475 197 K N 4.806 125.302 120.400 0.160 0.000 2.379 197 K HA 0.347 4.699 4.320 0.054 0.000 0.284 197 K C 1.095 177.740 176.600 0.074 0.000 1.044 197 K CA 0.751 57.119 56.287 0.135 0.000 0.974 197 K CB 0.532 33.181 32.500 0.249 0.000 0.962 197 K HN 0.885 nan 8.250 nan 0.000 0.474 198 G N 3.159 111.984 108.800 0.042 0.000 2.176 198 G HA2 -0.260 3.733 3.960 0.054 0.000 0.253 198 G HA3 -0.260 3.733 3.960 0.054 0.000 0.253 198 G C -0.196 174.713 174.900 0.014 0.000 0.979 198 G CA 0.131 45.245 45.100 0.024 0.000 0.641 198 G HN 0.583 nan 8.290 nan 0.000 0.530 199 L N 2.049 123.281 121.223 0.014 0.000 2.477 199 L HA 0.470 4.842 4.340 0.054 0.000 0.272 199 L C 0.542 177.408 176.870 -0.007 0.000 1.157 199 L CA -0.030 54.812 54.840 0.003 0.000 0.889 199 L CB 0.307 42.367 42.059 0.002 0.000 1.158 199 L HN 0.276 nan 8.230 nan 0.000 0.473 200 E N 4.704 124.897 120.200 -0.013 0.000 2.283 200 E HA 0.210 4.593 4.350 0.054 0.000 0.278 200 E C -0.802 175.775 176.600 -0.039 0.000 1.027 200 E CA -0.329 56.059 56.400 -0.020 0.000 0.843 200 E CB 0.856 30.547 29.700 -0.015 0.000 1.062 200 E HN 0.597 nan 8.360 nan 0.000 0.401 201 E N 3.095 123.273 120.200 -0.036 0.000 2.129 201 E HA 0.295 4.678 4.350 0.054 0.000 0.268 201 E C -0.440 176.135 176.600 -0.043 0.000 0.900 201 E CA -0.636 55.735 56.400 -0.048 0.000 0.755 201 E CB 1.355 31.035 29.700 -0.033 0.000 1.117 201 E HN 0.251 nan 8.360 nan 0.000 0.410 202 I N 2.787 123.326 120.570 -0.052 0.000 2.331 202 I HA 0.131 4.333 4.170 0.054 0.000 0.292 202 I C 0.566 176.650 176.117 -0.054 0.000 0.998 202 I CA -0.467 60.809 61.300 -0.040 0.000 1.267 202 I CB 1.031 39.014 38.000 -0.030 0.000 1.386 202 I HN 0.383 nan 8.210 nan 0.000 0.476 203 T N 6.063 120.558 114.554 -0.098 0.000 2.870 203 T HA 0.246 4.629 4.350 0.054 0.000 0.300 203 T C 0.389 174.933 174.700 -0.260 0.000 0.989 203 T CA -0.205 61.764 62.100 -0.218 0.000 1.139 203 T CB 0.834 69.464 68.868 -0.397 0.000 0.920 203 T HN 0.290 nan 8.240 nan 0.000 0.537 204 V N 5.068 124.914 119.914 -0.113 0.000 2.304 204 V HA 0.167 4.319 4.120 0.054 0.000 0.269 204 V C 0.675 176.813 176.094 0.073 0.000 1.036 204 V CA -0.492 61.839 62.300 0.052 0.000 0.840 204 V CB 0.270 32.273 31.823 0.299 0.000 1.036 204 V HN 0.930 nan 8.190 nan 0.000 0.466 205 H N 3.020 122.146 119.070 0.094 0.000 2.428 205 H HA 0.024 4.613 4.556 0.055 0.000 0.296 205 H C 0.886 176.228 175.328 0.023 0.000 1.062 205 H CA 1.508 57.587 56.048 0.053 0.000 1.350 205 H CB 0.215 29.977 29.762 -0.001 0.000 1.403 205 H HN 0.842 nan 8.280 nan 0.000 0.533 206 N N -1.783 116.845 118.700 -0.119 0.000 3.116 206 N HA 0.033 4.805 4.740 0.054 0.000 0.244 206 N C 0.092 175.008 175.510 -0.990 0.000 1.485 206 N CA -0.805 51.901 53.050 -0.572 0.000 0.884 206 N CB 1.002 39.384 38.487 -0.175 0.000 1.415 206 N HN 0.025 nan 8.380 nan 0.000 0.524 207 K N -1.128 118.669 120.400 -1.005 0.000 2.280 207 K HA -0.159 4.194 4.320 0.054 0.000 0.202 207 K C 0.314 176.916 176.600 0.004 0.000 1.047 207 K CA 1.873 57.876 56.287 -0.473 0.000 0.942 207 K CB -0.218 32.243 32.500 -0.064 0.000 0.739 207 K HN 0.587 nan 8.250 nan 0.000 0.457 208 D N 1.291 121.679 120.400 -0.020 0.000 2.378 208 D HA -0.091 4.581 4.640 0.054 0.000 0.222 208 D C 1.082 177.425 176.300 0.071 0.000 0.980 208 D CA 0.749 54.804 54.000 0.092 0.000 0.907 208 D CB 0.225 41.057 40.800 0.053 0.000 0.899 208 D HN 0.419 nan 8.370 nan 0.000 0.527 209 E N -1.011 119.193 120.200 0.008 0.000 2.472 209 E HA 0.023 4.405 4.350 0.054 0.000 0.196 209 E C 1.855 178.454 176.600 -0.001 0.000 1.033 209 E CA -0.124 56.288 56.400 0.021 0.000 0.886 209 E CB 0.791 30.521 29.700 0.050 0.000 0.944 209 E HN 0.168 nan 8.360 nan 0.000 0.492 210 V N 0.709 120.612 119.914 -0.017 0.000 2.270 210 V HA -0.283 3.869 4.120 0.054 0.000 0.245 210 V C 1.962 177.893 176.094 -0.272 0.000 1.043 210 V CA 1.806 64.049 62.300 -0.095 0.000 1.014 210 V CB -0.505 31.267 31.823 -0.086 0.000 0.645 210 V HN 0.362 nan 8.190 nan 0.000 0.447 211 Y N 0.128 120.054 120.300 -0.623 0.000 2.181 211 Y HA -0.274 4.309 4.550 0.054 0.000 0.288 211 Y C 2.907 178.613 175.900 -0.323 0.000 1.146 211 Y CA 1.993 59.659 58.100 -0.723 0.000 1.164 211 Y CB -0.035 37.873 38.460 -0.919 0.000 0.982 211 Y HN 0.200 nan 8.280 nan 0.000 0.515 212 Q N 0.878 120.548 119.800 -0.216 0.000 2.112 212 Q HA -0.239 4.133 4.340 0.054 0.000 0.206 212 Q C 2.151 178.039 176.000 -0.188 0.000 0.987 212 Q CA 2.326 58.020 55.803 -0.182 0.000 0.858 212 Q CB -0.430 28.270 28.738 -0.064 0.000 0.905 212 Q HN 0.695 nan 8.270 nan 0.000 0.420 213 I N 0.485 120.972 120.570 -0.137 0.000 2.202 213 I HA -0.316 3.887 4.170 0.054 0.000 0.242 213 I C 2.438 178.502 176.117 -0.089 0.000 1.091 213 I CA 0.794 62.050 61.300 -0.074 0.000 1.368 213 I CB -0.334 37.663 38.000 -0.005 0.000 1.058 213 I HN 0.161 nan 8.210 nan 0.000 0.410 214 L N 0.282 121.414 121.223 -0.152 0.000 2.012 214 L HA -0.237 4.136 4.340 0.054 0.000 0.210 214 L C 2.516 179.234 176.870 -0.255 0.000 1.073 214 L CA 1.616 56.354 54.840 -0.170 0.000 0.748 214 L CB -0.848 41.059 42.059 -0.253 0.000 0.891 214 L HN 0.291 nan 8.230 nan 0.000 0.431 215 E N 0.281 120.217 120.200 -0.440 0.000 2.097 215 E HA -0.258 4.124 4.350 0.054 0.000 0.196 215 E C 2.257 178.746 176.600 -0.186 0.000 1.000 215 E CA 1.314 57.495 56.400 -0.366 0.000 0.804 215 E CB -0.054 29.382 29.700 -0.440 0.000 0.740 215 E HN 0.383 nan 8.360 nan 0.000 0.454 216 K N -0.018 120.295 120.400 -0.146 0.000 2.057 216 K HA -0.124 4.228 4.320 0.054 0.000 0.207 216 K C 2.273 178.836 176.600 -0.061 0.000 1.049 216 K CA 1.100 57.336 56.287 -0.086 0.000 0.931 216 K CB -0.350 32.111 32.500 -0.065 0.000 0.714 216 K HN 0.176 nan 8.250 nan 0.000 0.440 217 G N 1.072 109.845 108.800 -0.044 0.000 2.476 217 G HA2 -0.324 3.669 3.960 0.054 0.000 0.218 217 G HA3 -0.324 3.669 3.960 0.054 0.000 0.218 217 G C 1.584 176.474 174.900 -0.017 0.000 1.164 217 G CA 1.233 46.330 45.100 -0.005 0.000 0.768 217 G HN 0.398 nan 8.290 nan 0.000 0.560 218 A N 1.118 123.912 122.820 -0.044 0.000 1.908 218 A HA 0.204 4.557 4.320 0.054 0.000 0.218 218 A C 2.843 180.397 177.584 -0.049 0.000 1.181 218 A CA 2.465 54.476 52.037 -0.042 0.000 0.627 218 A CB -0.840 18.120 19.000 -0.066 0.000 0.818 218 A HN 0.891 nan 8.150 nan 0.000 0.445 219 A N -0.256 122.527 122.820 -0.062 0.000 1.877 219 A HA -0.169 4.183 4.320 0.054 0.000 0.216 219 A C 2.131 179.673 177.584 -0.070 0.000 1.186 219 A CA 1.803 53.803 52.037 -0.062 0.000 0.620 219 A CB -0.423 18.540 19.000 -0.062 0.000 0.822 219 A HN 0.540 nan 8.150 nan 0.000 0.443 220 K N -0.743 119.617 120.400 -0.067 0.000 2.097 220 K HA -0.064 4.289 4.320 0.054 0.000 0.205 220 K C 2.264 178.784 176.600 -0.135 0.000 1.050 220 K CA 1.060 57.296 56.287 -0.085 0.000 0.938 220 K CB -0.168 32.298 32.500 -0.057 0.000 0.718 220 K HN 0.374 nan 8.250 nan 0.000 0.442 221 R N 0.374 120.814 120.500 -0.100 0.000 2.096 221 R HA -0.094 4.279 4.340 0.054 0.000 0.235 221 R C 2.290 178.493 176.300 -0.162 0.000 1.127 221 R CA 1.641 57.668 56.100 -0.122 0.000 0.968 221 R CB -0.483 29.822 30.300 0.007 0.000 0.861 221 R HN 0.208 nan 8.270 nan 0.000 0.440 222 T N -0.115 114.373 114.554 -0.109 0.000 2.665 222 T HA -0.238 4.145 4.350 0.054 0.000 0.268 222 T C 1.932 176.538 174.700 -0.156 0.000 1.035 222 T CA 2.163 64.200 62.100 -0.105 0.000 1.151 222 T CB -0.506 68.319 68.868 -0.072 0.000 0.862 222 T HN 0.400 nan 8.240 nan 0.000 0.438 223 T N 1.211 115.661 114.554 -0.173 0.000 2.821 223 T HA 0.005 4.387 4.350 0.054 0.000 0.267 223 T C 2.186 176.703 174.700 -0.305 0.000 1.046 223 T CA 1.502 63.486 62.100 -0.193 0.000 1.139 223 T CB -0.529 68.242 68.868 -0.162 0.000 0.871 223 T HN 0.367 nan 8.240 nan 0.000 0.454 224 A N 1.121 123.663 122.820 -0.463 0.000 1.902 224 A HA 0.252 4.605 4.320 0.054 0.000 0.217 224 A C 2.772 179.910 177.584 -0.743 0.000 1.181 224 A CA 2.006 53.545 52.037 -0.830 0.000 0.623 224 A CB -1.361 16.751 19.000 -1.480 0.000 0.818 224 A HN 0.740 nan 8.150 nan 0.000 0.443 225 A N -1.051 121.479 122.820 -0.483 0.000 1.969 225 A HA -0.041 4.311 4.320 0.054 0.000 0.218 225 A C 2.250 179.733 177.584 -0.168 0.000 1.169 225 A CA 2.146 54.055 52.037 -0.214 0.000 0.635 225 A CB -1.099 17.855 19.000 -0.077 0.000 0.810 225 A HN 0.444 nan 8.150 nan 0.000 0.445 226 T N -0.058 114.387 114.554 -0.182 0.000 2.777 226 T HA -0.106 4.277 4.350 0.054 0.000 0.266 226 T C 1.751 176.365 174.700 -0.143 0.000 1.040 226 T CA 1.511 63.531 62.100 -0.133 0.000 1.141 226 T CB -0.242 68.557 68.868 -0.114 0.000 0.868 226 T HN 0.302 nan 8.240 nan 0.000 0.444 227 L N -0.467 120.630 121.223 -0.210 0.000 2.270 227 L HA 0.425 4.798 4.340 0.054 0.000 0.210 227 L C 0.414 177.161 176.870 -0.206 0.000 1.104 227 L CA 1.268 55.992 54.840 -0.195 0.000 0.804 227 L CB -0.408 41.514 42.059 -0.229 0.000 0.937 227 L HN 0.210 nan 8.230 nan 0.000 0.450 228 M N 0.637 120.060 119.600 -0.294 0.000 2.321 228 M HA 0.310 4.823 4.480 0.054 0.000 0.315 228 M C -0.671 175.542 176.300 -0.144 0.000 1.052 228 M CA -0.613 54.486 55.300 -0.336 0.000 0.936 228 M CB 1.548 33.635 32.600 -0.856 0.000 1.639 228 M HN -0.088 nan 8.290 nan 0.000 0.433 229 N N 2.142 120.861 118.700 0.031 0.000 2.454 229 N HA 0.223 4.996 4.740 0.054 0.000 0.260 229 N C 0.483 176.096 175.510 0.171 0.000 1.218 229 N CA 0.488 53.598 53.050 0.100 0.000 0.904 229 N CB 0.754 39.313 38.487 0.119 0.000 1.065 229 N HN 0.939 nan 8.380 nan 0.000 0.462 230 A N 1.327 124.213 122.820 0.109 0.000 2.704 230 A HA -0.291 4.062 4.320 0.054 0.000 0.299 230 A C 1.145 178.817 177.584 0.146 0.000 1.507 230 A CA 1.063 53.162 52.037 0.103 0.000 0.776 230 A CB -2.524 16.520 19.000 0.074 0.000 1.027 230 A HN 0.829 nan 8.150 nan 0.000 0.475 231 Y N 1.358 121.657 120.300 -0.002 0.000 2.165 231 Y HA -0.260 4.323 4.550 0.056 0.000 0.286 231 Y C 2.594 178.500 175.900 0.010 0.000 1.155 231 Y CA 3.044 61.115 58.100 -0.048 0.000 1.164 231 Y CB -0.225 38.085 38.460 -0.249 0.000 0.978 231 Y HN 0.934 nan 8.280 nan 0.000 0.513 232 S N -1.871 113.870 115.700 0.069 0.000 2.447 232 S HA -0.132 4.371 4.470 0.054 0.000 0.233 232 S C 1.898 176.451 174.600 -0.079 0.000 1.006 232 S CA 1.310 59.510 58.200 -0.000 0.000 0.957 232 S CB -0.464 62.769 63.200 0.055 0.000 0.773 232 S HN 0.383 nan 8.310 nan 0.000 0.507 233 S N 1.226 116.885 115.700 -0.068 0.000 2.456 233 S HA 0.259 4.762 4.470 0.054 0.000 0.224 233 S C 1.817 176.328 174.600 -0.148 0.000 1.035 233 S CA -0.042 58.105 58.200 -0.089 0.000 0.940 233 S CB -0.011 63.158 63.200 -0.051 0.000 0.799 233 S HN 0.532 nan 8.310 nan 0.000 0.508 234 R N 1.489 121.907 120.500 -0.138 0.000 2.308 234 R HA 0.205 4.577 4.340 0.054 0.000 0.202 234 R C 0.451 176.565 176.300 -0.310 0.000 0.898 234 R CA 0.095 56.080 56.100 -0.191 0.000 1.046 234 R CB 0.336 30.573 30.300 -0.106 0.000 1.026 234 R HN 0.332 nan 8.270 nan 0.000 0.512 235 S N 0.322 115.817 115.700 -0.341 0.000 2.616 235 S HA 0.293 4.796 4.470 0.054 0.000 0.277 235 S C -0.311 174.074 174.600 -0.360 0.000 1.234 235 S CA -0.784 57.200 58.200 -0.360 0.000 1.028 235 S CB 1.274 64.014 63.200 -0.765 0.000 0.988 235 S HN 0.117 nan 8.310 nan 0.000 0.522 236 H N 1.051 120.111 119.070 -0.017 0.000 2.457 236 H HA 0.579 5.168 4.556 0.055 0.000 0.335 236 H C -0.268 175.101 175.328 0.068 0.000 1.115 236 H CA -0.521 55.551 56.048 0.040 0.000 1.219 236 H CB 1.762 31.573 29.762 0.082 0.000 1.471 236 H HN 0.840 nan 8.280 nan 0.000 0.491 237 S N 1.502 117.318 115.700 0.192 0.000 2.500 237 S HA 0.511 5.013 4.470 0.054 0.000 0.301 237 S C -0.488 174.210 174.600 0.163 0.000 1.092 237 S CA -0.837 57.466 58.200 0.173 0.000 1.030 237 S CB 1.794 65.087 63.200 0.156 0.000 1.031 237 S HN 0.277 nan 8.310 nan 0.000 0.483 238 V N 3.674 123.671 119.914 0.139 0.000 2.326 238 V HA 0.426 4.578 4.120 0.054 0.000 0.281 238 V C -1.116 175.041 176.094 0.104 0.000 1.015 238 V CA -0.549 61.811 62.300 0.100 0.000 0.823 238 V CB 0.491 32.347 31.823 0.055 0.000 1.009 238 V HN 0.902 nan 8.190 nan 0.000 0.436 239 F N 3.987 123.944 119.950 0.012 0.000 2.371 239 F HA 0.559 5.118 4.527 0.053 0.000 0.363 239 F C 0.646 176.446 175.800 -0.000 0.000 1.122 239 F CA 0.179 58.186 58.000 0.013 0.000 1.129 239 F CB 1.103 40.111 39.000 0.013 0.000 1.173 239 F HN 0.423 nan 8.300 nan 0.000 0.489 240 S N 4.640 120.268 115.700 -0.120 0.000 2.454 240 S HA 0.694 5.196 4.470 0.054 0.000 0.306 240 S C -0.883 173.711 174.600 -0.009 0.000 1.100 240 S CA -0.720 57.471 58.200 -0.015 0.000 1.087 240 S CB 1.697 64.865 63.200 -0.054 0.000 1.019 240 S HN 0.369 nan 8.310 nan 0.000 0.480 241 V N 3.072 123.048 119.914 0.103 0.000 2.448 241 V HA 0.562 4.715 4.120 0.054 0.000 0.295 241 V C -0.158 175.970 176.094 0.056 0.000 1.025 241 V CA -0.605 61.761 62.300 0.111 0.000 0.859 241 V CB 1.835 33.761 31.823 0.171 0.000 0.988 241 V HN 0.887 nan 8.190 nan 0.000 0.431 242 T N 5.996 120.580 114.554 0.051 0.000 2.812 242 T HA 0.684 5.066 4.350 0.054 0.000 0.282 242 T C -0.417 174.322 174.700 0.065 0.000 0.990 242 T CA -0.175 61.949 62.100 0.039 0.000 0.960 242 T CB 1.126 70.028 68.868 0.057 0.000 0.948 242 T HN 0.428 nan 8.240 nan 0.000 0.438 243 I N 3.517 124.092 120.570 0.009 0.000 2.382 243 I HA 0.319 4.522 4.170 0.054 0.000 0.286 243 I C 0.093 176.194 176.117 -0.027 0.000 1.002 243 I CA -0.846 60.479 61.300 0.041 0.000 1.135 243 I CB 1.043 39.043 38.000 -0.000 0.000 1.288 243 I HN 0.510 nan 8.210 nan 0.000 0.448 244 H N 7.612 126.716 119.070 0.055 0.000 2.552 244 H HA 0.561 5.149 4.556 0.054 0.000 0.311 244 H C -0.699 174.682 175.328 0.089 0.000 1.071 244 H CA -0.387 55.691 56.048 0.050 0.000 1.307 244 H CB 1.746 31.527 29.762 0.032 0.000 1.416 244 H HN 0.416 nan 8.280 nan 0.000 0.464 245 M N 2.729 122.414 119.600 0.141 0.000 2.395 245 M HA 0.249 4.761 4.480 0.054 0.000 0.307 245 M C -0.455 175.904 176.300 0.098 0.000 1.091 245 M CA -0.598 54.781 55.300 0.132 0.000 0.919 245 M CB 2.905 35.542 32.600 0.061 0.000 1.662 245 M HN 0.342 nan 8.290 nan 0.000 0.440 246 K N 2.796 123.259 120.400 0.105 0.000 2.521 246 K HA 0.293 4.646 4.320 0.054 0.000 0.248 246 K C -1.086 175.554 176.600 0.067 0.000 0.978 246 K CA -0.358 55.972 56.287 0.071 0.000 0.947 246 K CB 1.173 33.713 32.500 0.066 0.000 1.165 246 K HN 0.707 nan 8.250 nan 0.000 0.445 247 E N 2.957 123.184 120.200 0.045 0.000 2.259 247 E HA 0.147 4.529 4.350 0.054 0.000 0.281 247 E C -1.050 175.568 176.600 0.030 0.000 1.027 247 E CA -0.434 55.987 56.400 0.036 0.000 0.838 247 E CB 1.040 30.750 29.700 0.018 0.000 1.066 247 E HN 0.453 nan 8.360 nan 0.000 0.401 248 T N 4.121 118.694 114.554 0.032 0.000 2.756 248 T HA 0.196 4.579 4.350 0.054 0.000 0.290 248 T C 0.085 174.797 174.700 0.020 0.000 0.985 248 T CA -0.682 61.432 62.100 0.025 0.000 0.955 248 T CB 1.079 69.963 68.868 0.027 0.000 0.930 248 T HN 0.619 nan 8.240 nan 0.000 0.451 249 T N 0.333 114.895 114.554 0.014 0.000 2.766 249 T HA 0.255 4.638 4.350 0.054 0.000 0.295 249 T C 1.863 176.570 174.700 0.012 0.000 1.024 249 T CA -0.815 61.291 62.100 0.011 0.000 1.018 249 T CB 0.165 69.037 68.868 0.008 0.000 1.002 249 T HN 0.625 nan 8.240 nan 0.000 0.532 250 I N -1.805 118.771 120.570 0.010 0.000 2.850 250 I HA -0.010 4.193 4.170 0.054 0.000 0.266 250 I C 0.653 176.776 176.117 0.009 0.000 1.257 250 I CA 1.166 62.472 61.300 0.010 0.000 1.465 250 I CB -0.392 37.614 38.000 0.009 0.000 1.091 250 I HN 0.406 nan 8.210 nan 0.000 0.467 251 D N 1.370 121.775 120.400 0.008 0.000 2.369 251 D HA 0.187 4.859 4.640 0.054 0.000 0.211 251 D C 1.647 177.952 176.300 0.008 0.000 1.077 251 D CA 0.911 54.915 54.000 0.007 0.000 0.842 251 D CB 0.914 41.717 40.800 0.006 0.000 0.947 251 D HN 0.603 nan 8.370 nan 0.000 0.509 252 G N 2.170 110.975 108.800 0.009 0.000 2.141 252 G HA2 -0.266 3.727 3.960 0.054 0.000 0.231 252 G HA3 -0.266 3.727 3.960 0.054 0.000 0.231 252 G C 0.156 175.062 174.900 0.010 0.000 0.984 252 G CA 0.109 45.215 45.100 0.010 0.000 0.660 252 G HN 0.403 nan 8.290 nan 0.000 0.525 253 E N 0.887 121.092 120.200 0.009 0.000 2.313 253 E HA 0.472 4.854 4.350 0.054 0.000 0.276 253 E C -0.062 176.544 176.600 0.010 0.000 1.031 253 E CA -0.536 55.868 56.400 0.008 0.000 0.857 253 E CB 0.424 30.128 29.700 0.005 0.000 1.040 253 E HN 0.399 nan 8.360 nan 0.000 0.408 254 E N 4.847 125.053 120.200 0.010 0.000 2.109 254 E HA 0.254 4.637 4.350 0.054 0.000 0.278 254 E C -0.677 175.929 176.600 0.011 0.000 0.954 254 E CA -0.481 55.927 56.400 0.014 0.000 0.779 254 E CB 1.212 30.922 29.700 0.016 0.000 1.093 254 E HN 0.470 nan 8.360 nan 0.000 0.401 255 L N 3.148 124.378 121.223 0.012 0.000 2.298 255 L HA 0.383 4.755 4.340 0.054 0.000 0.284 255 L C -0.390 176.486 176.870 0.010 0.000 1.013 255 L CA -1.008 53.835 54.840 0.005 0.000 0.824 255 L CB 1.515 43.574 42.059 0.001 0.000 1.221 255 L HN 0.208 nan 8.230 nan 0.000 0.418 256 V N 4.044 123.962 119.914 0.007 0.000 2.407 256 V HA 0.421 4.574 4.120 0.054 0.000 0.278 256 V C 0.027 176.117 176.094 -0.007 0.000 1.037 256 V CA -0.507 61.802 62.300 0.014 0.000 0.900 256 V CB 1.494 33.331 31.823 0.023 0.000 0.983 256 V HN 0.695 nan 8.190 nan 0.000 0.459 257 K N 5.097 125.490 120.400 -0.012 0.000 2.477 257 K HA 0.725 5.078 4.320 0.054 0.000 0.255 257 K C -1.459 175.091 176.600 -0.084 0.000 0.952 257 K CA -0.732 55.526 56.287 -0.049 0.000 0.826 257 K CB 2.961 35.435 32.500 -0.044 0.000 1.331 257 K HN 0.455 nan 8.250 nan 0.000 0.437 258 I N 1.218 121.707 120.570 -0.135 0.000 2.447 258 I HA 0.378 4.581 4.170 0.054 0.000 0.287 258 I C -0.154 175.867 176.117 -0.159 0.000 1.023 258 I CA -0.658 60.497 61.300 -0.242 0.000 1.083 258 I CB 2.156 39.968 38.000 -0.312 0.000 1.245 258 I HN 0.686 nan 8.210 nan 0.000 0.434 259 G N 4.882 113.602 108.800 -0.134 0.000 2.452 259 G HA2 0.628 4.620 3.960 0.054 0.000 0.324 259 G HA3 0.628 4.620 3.960 0.054 0.000 0.324 259 G C -1.382 173.487 174.900 -0.052 0.000 1.214 259 G CA -0.525 44.539 45.100 -0.060 0.000 0.947 259 G HN 0.515 nan 8.290 nan 0.000 0.478 260 K N 1.296 121.685 120.400 -0.019 0.000 2.443 260 K HA 0.613 4.965 4.320 0.054 0.000 0.252 260 K C -1.823 174.782 176.600 0.008 0.000 0.933 260 K CA -0.829 55.453 56.287 -0.009 0.000 0.792 260 K CB 2.168 34.659 32.500 -0.016 0.000 1.185 260 K HN 0.346 nan 8.250 nan 0.000 0.425 261 L N 3.636 124.872 121.223 0.020 0.000 2.381 261 L HA 0.467 4.839 4.340 0.054 0.000 0.274 261 L C -1.602 175.287 176.870 0.032 0.000 0.988 261 L CA -0.137 54.717 54.840 0.022 0.000 0.824 261 L CB 1.648 43.727 42.059 0.033 0.000 1.263 261 L HN 0.650 nan 8.230 nan 0.000 0.410 262 N N 5.616 124.311 118.700 -0.009 0.000 2.419 262 N HA 0.627 5.399 4.740 0.054 0.000 0.277 262 N C -1.368 174.112 175.510 -0.050 0.000 1.006 262 N CA -0.492 52.542 53.050 -0.026 0.000 0.923 262 N CB 1.406 39.833 38.487 -0.100 0.000 1.140 262 N HN 0.488 nan 8.380 nan 0.000 0.488 263 L N 2.879 124.118 121.223 0.027 0.000 2.345 263 L HA 0.480 4.853 4.340 0.054 0.000 0.274 263 L C -1.014 175.872 176.870 0.028 0.000 0.999 263 L CA -0.892 53.955 54.840 0.013 0.000 0.849 263 L CB 1.325 43.410 42.059 0.043 0.000 1.220 263 L HN 0.241 nan 8.230 nan 0.000 0.422 264 V N 1.485 121.371 119.914 -0.047 0.000 2.384 264 V HA 0.290 4.443 4.120 0.054 0.000 0.287 264 V C -0.446 175.721 176.094 0.121 0.000 1.020 264 V CA -0.478 61.828 62.300 0.009 0.000 0.850 264 V CB 1.960 33.681 31.823 -0.170 0.000 0.987 264 V HN 0.570 nan 8.190 nan 0.000 0.436 265 D N 5.366 125.850 120.400 0.140 0.000 2.454 265 D HA 0.376 5.049 4.640 0.054 0.000 0.225 265 D C -0.130 176.263 176.300 0.155 0.000 1.081 265 D CA -0.243 53.834 54.000 0.128 0.000 0.864 265 D CB 0.863 41.712 40.800 0.081 0.000 1.040 265 D HN 0.375 nan 8.370 nan 0.000 0.517 266 L N 1.841 123.186 121.223 0.204 0.000 2.464 266 L HA 0.378 4.751 4.340 0.054 0.000 0.264 266 L C 1.268 178.135 176.870 -0.005 0.000 1.199 266 L CA -0.833 54.162 54.840 0.259 0.000 0.818 266 L CB 0.519 42.762 42.059 0.307 0.000 1.102 266 L HN 0.397 nan 8.230 nan 0.000 0.473 267 A N 1.252 123.927 122.820 -0.243 0.000 2.507 267 A HA 0.329 4.681 4.320 0.054 0.000 0.235 267 A C 0.719 178.153 177.584 -0.249 0.000 1.070 267 A CA 0.161 51.967 52.037 -0.386 0.000 0.768 267 A CB -0.213 18.392 19.000 -0.658 0.000 1.011 267 A HN 0.834 nan 8.150 nan 0.000 0.502 268 G N 0.534 109.198 108.800 -0.227 0.000 2.305 268 G HA2 0.311 4.303 3.960 0.054 0.000 0.243 268 G HA3 0.311 4.303 3.960 0.054 0.000 0.243 268 G C 1.041 175.780 174.900 -0.267 0.000 1.288 268 G CA 0.365 45.327 45.100 -0.230 0.000 0.901 268 G HN 1.489 nan 8.290 nan 0.000 0.516 269 S N 1.031 116.496 115.700 -0.392 0.000 2.561 269 S HA -0.024 4.479 4.470 0.054 0.000 0.225 269 S C 0.964 175.440 174.600 -0.206 0.000 0.977 269 S CA 0.395 58.351 58.200 -0.407 0.000 0.926 269 S CB -0.168 62.562 63.200 -0.784 0.000 0.769 269 S HN 0.795 nan 8.310 nan 0.000 0.533 270 E N 2.354 122.457 120.200 -0.162 0.000 2.398 270 E HA 0.111 4.493 4.350 0.054 0.000 0.263 270 E C -0.164 176.398 176.600 -0.063 0.000 1.046 270 E CA -0.447 55.895 56.400 -0.096 0.000 0.908 270 E CB 0.323 29.975 29.700 -0.080 0.000 0.963 270 E HN 0.418 nan 8.360 nan 0.000 0.431 289 N N 3.808 122.494 118.700 -0.023 0.000 2.589 289 N HA 0.233 5.005 4.740 0.054 0.000 0.232 289 N C 0.976 176.511 175.510 0.043 0.000 1.015 289 N CA -0.261 52.787 53.050 -0.003 0.000 0.931 289 N CB 0.950 39.437 38.487 0.000 0.000 1.150 289 N HN 0.510 nan 8.380 nan 0.000 0.512 290 Q N 1.488 121.307 119.800 0.031 0.000 2.124 290 Q HA -0.082 4.291 4.340 0.054 0.000 0.202 290 Q C 1.198 177.224 176.000 0.043 0.000 0.977 290 Q CA 1.764 57.586 55.803 0.032 0.000 0.850 290 Q CB -0.017 28.732 28.738 0.020 0.000 0.901 290 Q HN 0.535 nan 8.270 nan 0.000 0.429 291 S N -0.281 115.456 115.700 0.063 0.000 2.371 291 S HA -0.067 4.436 4.470 0.054 0.000 0.224 291 S C 1.564 176.170 174.600 0.011 0.000 1.029 291 S CA 0.920 59.115 58.200 -0.009 0.000 0.978 291 S CB -0.340 62.767 63.200 -0.156 0.000 0.833 291 S HN 0.405 nan 8.310 nan 0.000 0.466 292 L N 1.884 123.204 121.223 0.161 0.000 2.046 292 L HA 0.042 4.414 4.340 0.054 0.000 0.208 292 L C 1.933 178.878 176.870 0.124 0.000 1.077 292 L CA 1.541 56.495 54.840 0.190 0.000 0.747 292 L CB -0.665 41.520 42.059 0.210 0.000 0.896 292 L HN 0.279 nan 8.230 nan 0.000 0.432 293 L N -1.354 119.921 121.223 0.088 0.000 2.042 293 L HA -0.235 4.138 4.340 0.054 0.000 0.210 293 L C 2.283 179.186 176.870 0.054 0.000 1.076 293 L CA 1.844 56.726 54.840 0.070 0.000 0.749 293 L CB -0.986 41.101 42.059 0.046 0.000 0.893 293 L HN 0.269 nan 8.230 nan 0.000 0.432 294 T N -0.069 114.506 114.554 0.034 0.000 2.857 294 T HA -0.143 4.240 4.350 0.054 0.000 0.266 294 T C 1.818 176.514 174.700 -0.006 0.000 1.048 294 T CA 0.952 63.055 62.100 0.006 0.000 1.139 294 T CB -0.201 68.668 68.868 0.003 0.000 0.874 294 T HN 0.124 nan 8.240 nan 0.000 0.455 295 L N 1.754 122.989 121.223 0.020 0.000 2.043 295 L HA 0.001 4.373 4.340 0.054 0.000 0.212 295 L C 2.506 179.384 176.870 0.012 0.000 1.075 295 L CA 2.122 56.970 54.840 0.013 0.000 0.752 295 L CB -1.143 40.941 42.059 0.043 0.000 0.891 295 L HN 0.284 nan 8.230 nan 0.000 0.432 296 G N -1.046 107.815 108.800 0.101 0.000 2.422 296 G HA2 -0.245 3.747 3.960 0.054 0.000 0.218 296 G HA3 -0.245 3.747 3.960 0.054 0.000 0.218 296 G C 1.735 176.605 174.900 -0.050 0.000 1.146 296 G CA 0.810 45.966 45.100 0.094 0.000 0.769 296 G HN 0.430 nan 8.290 nan 0.000 0.547 297 R N -0.353 120.125 120.500 -0.036 0.000 2.090 297 R HA 0.085 4.457 4.340 0.054 0.000 0.228 297 R C 2.625 178.842 176.300 -0.138 0.000 1.110 297 R CA 0.706 56.763 56.100 -0.071 0.000 0.973 297 R CB -0.431 29.841 30.300 -0.046 0.000 0.869 297 R HN 0.260 nan 8.270 nan 0.000 0.440 298 V N 1.510 121.321 119.914 -0.172 0.000 2.295 298 V HA -0.254 3.898 4.120 0.054 0.000 0.246 298 V C 2.227 178.182 176.094 -0.232 0.000 1.049 298 V CA 1.775 63.911 62.300 -0.273 0.000 1.024 298 V CB -0.351 31.303 31.823 -0.283 0.000 0.648 298 V HN 0.271 nan 8.190 nan 0.000 0.447 299 I N -0.213 120.234 120.570 -0.205 0.000 2.208 299 I HA -0.264 3.938 4.170 0.054 0.000 0.245 299 I C 2.542 178.535 176.117 -0.207 0.000 1.097 299 I CA 1.949 63.109 61.300 -0.233 0.000 1.363 299 I CB -0.641 37.145 38.000 -0.356 0.000 1.051 299 I HN 0.334 nan 8.210 nan 0.000 0.413 300 T N 0.754 115.195 114.554 -0.189 0.000 2.684 300 T HA -0.199 4.183 4.350 0.054 0.000 0.267 300 T C 2.058 176.686 174.700 -0.119 0.000 1.036 300 T CA 1.570 63.585 62.100 -0.141 0.000 1.148 300 T CB -0.382 68.423 68.868 -0.106 0.000 0.863 300 T HN 0.494 nan 8.240 nan 0.000 0.436 301 A N 1.080 123.819 122.820 -0.135 0.000 1.908 301 A HA -0.024 4.329 4.320 0.054 0.000 0.218 301 A C 2.321 179.834 177.584 -0.119 0.000 1.181 301 A CA 1.315 53.275 52.037 -0.129 0.000 0.627 301 A CB -0.868 18.020 19.000 -0.186 0.000 0.818 301 A HN 0.481 nan 8.150 nan 0.000 0.445 302 L N -0.774 120.366 121.223 -0.137 0.000 2.027 302 L HA -0.139 4.233 4.340 0.054 0.000 0.206 302 L C 2.480 179.304 176.870 -0.077 0.000 1.074 302 L CA 1.047 55.829 54.840 -0.098 0.000 0.745 302 L CB -0.486 41.519 42.059 -0.090 0.000 0.898 302 L HN 0.239 nan 8.230 nan 0.000 0.433 303 V N -0.416 119.442 119.914 -0.092 0.000 2.548 303 V HA -0.206 3.946 4.120 0.054 0.000 0.249 303 V C 1.927 177.986 176.094 -0.059 0.000 1.055 303 V CA 1.527 63.779 62.300 -0.079 0.000 1.065 303 V CB -0.397 31.367 31.823 -0.099 0.000 0.681 303 V HN 0.449 nan 8.190 nan 0.000 0.462 304 E N -0.518 119.646 120.200 -0.059 0.000 2.479 304 E HA 0.144 4.527 4.350 0.054 0.000 0.193 304 E C 0.296 176.876 176.600 -0.033 0.000 1.049 304 E CA -0.269 56.106 56.400 -0.042 0.000 0.870 304 E CB 0.141 29.817 29.700 -0.040 0.000 0.944 304 E HN 0.426 nan 8.360 nan 0.000 0.492 305 R N 0.843 121.320 120.500 -0.037 0.000 3.336 305 R HA -0.117 4.256 4.340 0.054 0.000 0.260 305 R C -0.754 175.534 176.300 -0.019 0.000 1.032 305 R CA 0.595 56.679 56.100 -0.026 0.000 0.693 305 R CB -2.553 27.736 30.300 -0.018 0.000 1.134 305 R HN 0.035 nan 8.270 nan 0.000 0.433 306 T N 1.076 115.613 114.554 -0.028 0.000 2.884 306 T HA 0.142 4.524 4.350 0.054 0.000 0.298 306 T C -0.619 174.079 174.700 -0.002 0.000 0.998 306 T CA -1.319 60.773 62.100 -0.013 0.000 1.124 306 T CB 1.095 69.953 68.868 -0.017 0.000 0.931 306 T HN 0.081 nan 8.240 nan 0.000 0.531 307 P HA -0.144 nan 4.420 nan 0.000 0.215 307 P C 0.365 177.708 177.300 0.071 0.000 1.153 307 P CA 1.274 64.400 63.100 0.044 0.000 0.853 307 P CB -0.050 31.681 31.700 0.051 0.000 0.788 308 H N 0.356 119.417 119.070 -0.014 0.000 2.668 308 H HA 0.369 4.908 4.556 -0.030 0.000 0.303 308 H C -0.941 174.350 175.328 -0.061 0.000 1.074 308 H CA -0.518 55.519 56.048 -0.018 0.000 1.406 308 H CB 0.166 29.919 29.762 -0.015 0.000 1.442 308 H HN -0.295 nan 8.280 nan 0.000 0.482 309 V N 8.959 128.516 119.914 -0.594 0.000 2.384 309 V HA 0.264 4.416 4.120 0.054 0.000 0.287 309 V C -1.890 173.697 176.094 -0.844 0.000 1.020 309 V CA -1.551 60.359 62.300 -0.650 0.000 0.850 309 V CB 1.806 33.272 31.823 -0.596 0.000 0.987 309 V HN 0.861 nan 8.190 nan 0.000 0.436 310 P HA 0.151 nan 4.420 nan 0.000 0.220 310 P C 0.374 177.552 177.300 -0.203 0.000 1.778 310 P CA -0.228 62.655 63.100 -0.363 0.000 0.912 310 P CB -0.116 31.500 31.700 -0.140 0.000 1.861 311 Y N 0.943 121.178 120.300 -0.108 0.000 2.139 311 Y HA -0.194 4.406 4.550 0.084 0.000 0.282 311 Y C 2.498 178.388 175.900 -0.018 0.000 1.179 311 Y CA 1.547 59.618 58.100 -0.048 0.000 1.161 311 Y CB -0.944 37.494 38.460 -0.036 0.000 0.970 311 Y HN 0.074 nan 8.280 nan 0.000 0.511 312 R N 0.368 120.967 120.500 0.166 0.000 2.280 312 R HA -0.091 4.281 4.340 0.054 0.000 0.207 312 R C 1.382 177.727 176.300 0.074 0.000 1.043 312 R CA 0.801 56.968 56.100 0.113 0.000 1.006 312 R CB -0.209 30.156 30.300 0.110 0.000 0.885 312 R HN 0.535 nan 8.270 nan 0.000 0.467 313 E N 0.288 120.525 120.200 0.062 0.000 2.511 313 E HA -0.034 4.349 4.350 0.054 0.000 0.196 313 E C 0.177 176.795 176.600 0.030 0.000 1.066 313 E CA 0.327 56.752 56.400 0.042 0.000 0.871 313 E CB 0.347 30.069 29.700 0.037 0.000 0.863 313 E HN 0.167 nan 8.360 nan 0.000 0.520 314 S N -1.103 114.617 115.700 0.032 0.000 2.607 314 S HA 0.306 4.809 4.470 0.054 0.000 0.273 314 S C 0.271 174.884 174.600 0.020 0.000 1.148 314 S CA -0.997 57.215 58.200 0.020 0.000 0.833 314 S CB 2.017 65.222 63.200 0.009 0.000 1.130 314 S HN -0.120 nan 8.310 nan 0.000 0.470 315 K N -0.015 120.391 120.400 0.009 0.000 2.057 315 K HA -0.019 4.333 4.320 0.054 0.000 0.206 315 K C 1.844 178.450 176.600 0.010 0.000 1.050 315 K CA 1.270 57.562 56.287 0.008 0.000 0.935 315 K CB -0.527 31.976 32.500 0.004 0.000 0.715 315 K HN 0.480 nan 8.250 nan 0.000 0.439 316 L N 1.668 122.879 121.223 -0.021 0.000 1.990 316 L HA -0.220 4.152 4.340 0.054 0.000 0.213 316 L C 2.401 179.296 176.870 0.041 0.000 1.072 316 L CA 2.356 57.176 54.840 -0.034 0.000 0.755 316 L CB -0.995 40.947 42.059 -0.196 0.000 0.889 316 L HN 0.337 nan 8.230 nan 0.000 0.432 317 T N -3.627 110.961 114.554 0.057 0.000 2.995 317 T HA -0.106 4.276 4.350 0.054 0.000 0.269 317 T C 1.980 176.775 174.700 0.159 0.000 1.091 317 T CA 0.884 63.068 62.100 0.140 0.000 1.128 317 T CB -0.410 68.539 68.868 0.135 0.000 0.891 317 T HN 0.374 nan 8.240 nan 0.000 0.492 318 R N 0.430 120.986 120.500 0.092 0.000 2.073 318 R HA 0.250 4.622 4.340 0.054 0.000 0.229 318 R C 2.439 178.753 176.300 0.024 0.000 1.120 318 R CA 1.247 57.378 56.100 0.053 0.000 0.967 318 R CB -0.432 29.891 30.300 0.038 0.000 0.862 318 R HN 0.396 nan 8.270 nan 0.000 0.436 319 I N 0.705 121.294 120.570 0.033 0.000 2.315 319 I HA -0.229 3.974 4.170 0.054 0.000 0.248 319 I C 1.514 177.647 176.117 0.027 0.000 1.117 319 I CA 1.280 62.595 61.300 0.025 0.000 1.404 319 I CB 0.088 38.106 38.000 0.029 0.000 1.071 319 I HN 0.123 nan 8.210 nan 0.000 0.419 320 L N 0.125 121.386 121.223 0.063 0.000 2.872 320 L HA 0.129 4.502 4.340 0.054 0.000 0.245 320 L C 1.932 178.860 176.870 0.096 0.000 1.211 320 L CA -0.033 54.861 54.840 0.091 0.000 1.013 320 L CB -0.045 42.122 42.059 0.181 0.000 1.326 320 L HN 0.245 nan 8.230 nan 0.000 0.525 321 Q N 0.941 120.744 119.800 0.005 0.000 2.133 321 Q HA -0.306 4.066 4.340 0.054 0.000 0.208 321 Q C 1.459 177.361 176.000 -0.163 0.000 0.991 321 Q CA 2.411 58.101 55.803 -0.187 0.000 0.867 321 Q CB 0.128 28.605 28.738 -0.436 0.000 0.911 321 Q HN 0.456 nan 8.270 nan 0.000 0.417 322 D N -1.064 119.284 120.400 -0.087 0.000 2.312 322 D HA -0.025 4.648 4.640 0.054 0.000 0.211 322 D C 1.177 177.494 176.300 0.029 0.000 0.964 322 D CA 0.814 54.788 54.000 -0.044 0.000 0.877 322 D CB 0.114 40.892 40.800 -0.035 0.000 0.924 322 D HN 0.161 nan 8.370 nan 0.000 0.515 323 S N -0.826 114.921 115.700 0.078 0.000 2.562 323 S HA 0.151 4.654 4.470 0.054 0.000 0.221 323 S C 0.600 175.322 174.600 0.204 0.000 0.975 323 S CA 0.068 58.354 58.200 0.145 0.000 0.918 323 S CB 0.332 63.638 63.200 0.177 0.000 0.772 323 S HN 0.226 nan 8.310 nan 0.000 0.531 324 L N 1.353 122.691 121.223 0.192 0.000 2.384 324 L HA 0.508 4.881 4.340 0.054 0.000 0.261 324 L C 0.934 177.927 176.870 0.205 0.000 1.024 324 L CA -0.529 54.435 54.840 0.207 0.000 0.899 324 L CB 0.828 43.047 42.059 0.266 0.000 1.243 324 L HN 0.254 nan 8.230 nan 0.000 0.449 325 G N 1.452 110.326 108.800 0.124 0.000 2.143 325 G HA2 -0.215 3.777 3.960 0.054 0.000 0.248 325 G HA3 -0.215 3.777 3.960 0.054 0.000 0.248 325 G C 0.388 175.337 174.900 0.082 0.000 0.991 325 G CA 0.149 45.311 45.100 0.104 0.000 0.689 325 G HN 0.805 nan 8.290 nan 0.000 0.522 326 G N -1.191 107.647 108.800 0.062 0.000 3.008 326 G HA2 0.588 4.580 3.960 0.054 0.000 0.181 326 G HA3 0.588 4.580 3.960 0.054 0.000 0.181 326 G C 0.571 175.490 174.900 0.031 0.000 1.309 326 G CA -0.498 44.616 45.100 0.023 0.000 1.009 326 G HN 0.295 nan 8.290 nan 0.000 0.584 327 R N -0.414 120.099 120.500 0.022 0.000 2.449 327 R HA 0.237 4.609 4.340 0.054 0.000 0.262 327 R C -0.215 176.121 176.300 0.060 0.000 1.006 327 R CA 0.124 56.247 56.100 0.038 0.000 1.104 327 R CB 0.193 30.508 30.300 0.025 0.000 1.206 327 R HN 0.220 nan 8.270 nan 0.000 0.538 328 T N 0.609 115.196 114.554 0.055 0.000 2.823 328 T HA 0.234 4.616 4.350 0.054 0.000 0.279 328 T C -0.374 174.358 174.700 0.053 0.000 0.998 328 T CA -0.662 61.473 62.100 0.058 0.000 0.994 328 T CB 1.990 70.884 68.868 0.043 0.000 0.960 328 T HN 0.148 nan 8.240 nan 0.000 0.448 329 R N 2.318 122.838 120.500 0.034 0.000 2.316 329 R HA 0.324 4.697 4.340 0.054 0.000 0.314 329 R C -0.746 175.570 176.300 0.027 0.000 1.069 329 R CA 0.124 56.227 56.100 0.005 0.000 0.959 329 R CB 0.153 30.416 30.300 -0.062 0.000 0.987 329 R HN 0.547 nan 8.270 nan 0.000 0.446 330 T N 2.723 117.311 114.554 0.057 0.000 2.829 330 T HA 0.370 4.752 4.350 0.054 0.000 0.280 330 T C -0.936 173.833 174.700 0.115 0.000 0.999 330 T CA -0.506 61.661 62.100 0.111 0.000 0.983 330 T CB 1.782 70.763 68.868 0.189 0.000 0.968 330 T HN 0.529 nan 8.240 nan 0.000 0.446 331 S N 2.147 117.931 115.700 0.140 0.000 2.536 331 S HA 0.699 5.202 4.470 0.054 0.000 0.298 331 S C -0.661 174.080 174.600 0.236 0.000 1.083 331 S CA -0.755 57.532 58.200 0.144 0.000 0.995 331 S CB 1.137 64.396 63.200 0.098 0.000 1.058 331 S HN 0.551 nan 8.310 nan 0.000 0.488 332 I N 2.170 122.855 120.570 0.191 0.000 2.465 332 I HA 0.452 4.655 4.170 0.054 0.000 0.291 332 I C -1.001 175.205 176.117 0.149 0.000 1.014 332 I CA -0.579 60.847 61.300 0.210 0.000 1.093 332 I CB 1.513 39.586 38.000 0.123 0.000 1.267 332 I HN 0.456 nan 8.210 nan 0.000 0.431 333 I N 5.798 126.465 120.570 0.162 0.000 2.330 333 I HA 0.436 4.639 4.170 0.054 0.000 0.286 333 I C 0.256 176.437 176.117 0.106 0.000 1.025 333 I CA -0.347 61.021 61.300 0.112 0.000 1.197 333 I CB 1.374 39.432 38.000 0.096 0.000 1.358 333 I HN 0.583 nan 8.210 nan 0.000 0.467 334 A N 4.861 127.706 122.820 0.041 0.000 2.274 334 A HA 0.661 5.014 4.320 0.054 0.000 0.309 334 A C 0.258 177.843 177.584 0.001 0.000 1.226 334 A CA -0.432 51.638 52.037 0.055 0.000 0.853 334 A CB 0.391 19.382 19.000 -0.016 0.000 1.146 334 A HN 0.688 nan 8.150 nan 0.000 0.518 335 T N 0.906 115.471 114.554 0.019 0.000 2.829 335 T HA 0.694 5.077 4.350 0.054 0.000 0.282 335 T C 0.008 174.686 174.700 -0.037 0.000 0.990 335 T CA -0.443 61.651 62.100 -0.010 0.000 1.028 335 T CB 0.674 69.541 68.868 -0.002 0.000 0.951 335 T HN 0.926 nan 8.240 nan 0.000 0.460 336 I N -1.099 119.443 120.570 -0.047 0.000 3.145 336 I HA 0.828 5.031 4.170 0.054 0.000 0.313 336 I C -0.461 175.616 176.117 -0.067 0.000 1.122 336 I CA -1.180 60.087 61.300 -0.055 0.000 0.987 336 I CB 2.309 40.276 38.000 -0.055 0.000 1.236 336 I HN 0.662 nan 8.210 nan 0.000 0.453 337 S N 2.088 117.749 115.700 -0.065 0.000 2.565 337 S HA 0.608 5.110 4.470 0.054 0.000 0.290 337 S C -1.855 172.682 174.600 -0.106 0.000 1.150 337 S CA -1.615 56.535 58.200 -0.084 0.000 1.058 337 S CB 1.432 64.605 63.200 -0.045 0.000 1.032 337 S HN 0.681 nan 8.310 nan 0.000 0.510 338 P HA 0.207 nan 4.420 nan 0.000 0.240 338 P C 0.112 177.363 177.300 -0.080 0.000 1.190 338 P CA 0.117 63.049 63.100 -0.280 0.000 0.781 338 P CB -0.097 31.146 31.700 -0.763 0.000 0.931 339 A N 0.976 123.826 122.820 0.050 0.000 2.401 339 A HA 0.312 4.664 4.320 0.054 0.000 0.259 339 A C 1.684 179.352 177.584 0.139 0.000 1.103 339 A CA 0.189 52.368 52.037 0.236 0.000 0.789 339 A CB 0.181 19.313 19.000 0.220 0.000 1.035 339 A HN 0.196 nan 8.150 nan 0.000 0.491 340 S N 2.373 118.164 115.700 0.152 0.000 2.419 340 S HA -0.195 4.307 4.470 0.054 0.000 0.235 340 S C 1.629 176.272 174.600 0.072 0.000 1.019 340 S CA 1.415 59.676 58.200 0.101 0.000 0.982 340 S CB -0.589 62.670 63.200 0.098 0.000 0.789 340 S HN 0.789 nan 8.310 nan 0.000 0.490 341 L N 2.135 123.400 121.223 0.069 0.000 2.187 341 L HA 0.038 4.411 4.340 0.054 0.000 0.213 341 L C 1.117 178.009 176.870 0.036 0.000 1.100 341 L CA 1.531 56.399 54.840 0.046 0.000 0.765 341 L CB -0.532 41.552 42.059 0.042 0.000 0.904 341 L HN 0.269 nan 8.230 nan 0.000 0.437 342 N N -0.989 117.734 118.700 0.039 0.000 2.235 342 N HA 0.011 4.784 4.740 0.054 0.000 0.209 342 N C 1.516 177.041 175.510 0.025 0.000 1.122 342 N CA 0.110 53.174 53.050 0.022 0.000 0.845 342 N CB 0.354 38.848 38.487 0.012 0.000 1.004 342 N HN 0.219 nan 8.380 nan 0.000 0.499 343 L N 1.710 122.955 121.223 0.037 0.000 1.991 343 L HA -0.229 4.144 4.340 0.054 0.000 0.221 343 L C 1.909 178.802 176.870 0.039 0.000 1.079 343 L CA 2.045 56.911 54.840 0.042 0.000 0.778 343 L CB -0.281 41.807 42.059 0.048 0.000 0.893 343 L HN 0.009 nan 8.230 nan 0.000 0.437 344 E N -0.478 119.743 120.200 0.034 0.000 2.106 344 E HA -0.157 4.225 4.350 0.054 0.000 0.192 344 E C 2.203 178.820 176.600 0.030 0.000 0.984 344 E CA 0.947 57.368 56.400 0.035 0.000 0.806 344 E CB -0.222 29.496 29.700 0.031 0.000 0.750 344 E HN 0.579 nan 8.360 nan 0.000 0.458 345 E N 0.085 120.294 120.200 0.015 0.000 2.107 345 E HA -0.058 4.325 4.350 0.054 0.000 0.191 345 E C 2.096 178.699 176.600 0.004 0.000 0.982 345 E CA 0.792 57.193 56.400 0.002 0.000 0.809 345 E CB -0.387 29.300 29.700 -0.020 0.000 0.756 345 E HN 0.186 nan 8.360 nan 0.000 0.459 346 T N 2.021 116.578 114.554 0.005 0.000 2.684 346 T HA -0.113 4.270 4.350 0.054 0.000 0.267 346 T C 2.101 176.802 174.700 0.001 0.000 1.036 346 T CA 0.938 63.038 62.100 -0.001 0.000 1.148 346 T CB -0.255 68.617 68.868 0.006 0.000 0.863 346 T HN 0.098 nan 8.240 nan 0.000 0.436 347 L N 0.603 121.845 121.223 0.031 0.000 2.046 347 L HA -0.117 4.255 4.340 0.054 0.000 0.208 347 L C 2.908 179.802 176.870 0.041 0.000 1.077 347 L CA 1.010 55.880 54.840 0.049 0.000 0.747 347 L CB -0.651 41.469 42.059 0.101 0.000 0.896 347 L HN 0.231 nan 8.230 nan 0.000 0.432 348 S N -0.753 114.981 115.700 0.057 0.000 2.359 348 S HA -0.193 4.309 4.470 0.054 0.000 0.224 348 S C 2.017 176.689 174.600 0.121 0.000 1.035 348 S CA 1.929 60.182 58.200 0.087 0.000 1.018 348 S CB -0.258 62.985 63.200 0.072 0.000 0.876 348 S HN 0.448 nan 8.310 nan 0.000 0.448 349 T N 2.696 117.307 114.554 0.095 0.000 2.684 349 T HA -0.016 4.366 4.350 0.054 0.000 0.267 349 T C 1.749 176.510 174.700 0.101 0.000 1.036 349 T CA 1.110 63.305 62.100 0.159 0.000 1.148 349 T CB -0.421 68.501 68.868 0.089 0.000 0.863 349 T HN 0.251 nan 8.240 nan 0.000 0.436 350 L N 0.672 121.871 121.223 -0.040 0.000 2.093 350 L HA -0.065 4.308 4.340 0.054 0.000 0.208 350 L C 2.893 179.719 176.870 -0.074 0.000 1.085 350 L CA 1.077 55.818 54.840 -0.166 0.000 0.755 350 L CB -0.470 41.215 42.059 -0.623 0.000 0.904 350 L HN 0.177 nan 8.230 nan 0.000 0.435 351 E N -0.543 119.640 120.200 -0.029 0.000 2.072 351 E HA -0.248 4.135 4.350 0.054 0.000 0.191 351 E C 2.026 178.734 176.600 0.180 0.000 0.985 351 E CA 1.340 57.819 56.400 0.132 0.000 0.801 351 E CB -0.342 29.450 29.700 0.154 0.000 0.750 351 E HN 0.485 nan 8.360 nan 0.000 0.452 352 Y N 1.434 121.744 120.300 0.017 0.000 2.145 352 Y HA -0.209 4.372 4.550 0.052 0.000 0.286 352 Y C 2.339 178.180 175.900 -0.099 0.000 1.145 352 Y CA 1.810 59.866 58.100 -0.073 0.000 1.148 352 Y CB -0.266 38.095 38.460 -0.164 0.000 0.981 352 Y HN 0.017 nan 8.280 nan 0.000 0.507 353 A N -0.860 122.092 122.820 0.220 0.000 1.930 353 A HA -0.222 4.131 4.320 0.054 0.000 0.217 353 A C 2.235 179.994 177.584 0.293 0.000 1.175 353 A CA 1.669 53.814 52.037 0.181 0.000 0.627 353 A CB -1.210 17.866 19.000 0.128 0.000 0.815 353 A HN 0.710 nan 8.150 nan 0.000 0.443 354 H N -0.138 119.111 119.070 0.298 0.000 2.421 354 H HA -0.006 4.582 4.556 0.053 0.000 0.298 354 H C 2.221 177.558 175.328 0.015 0.000 1.087 354 H CA 1.558 57.688 56.048 0.137 0.000 1.330 354 H CB 0.029 29.821 29.762 0.050 0.000 1.388 354 H HN 0.457 nan 8.280 nan 0.000 0.526 355 R N -0.056 120.471 120.500 0.046 0.000 2.092 355 R HA -0.020 4.353 4.340 0.054 0.000 0.231 355 R C 2.526 178.736 176.300 -0.151 0.000 1.119 355 R CA 0.882 56.942 56.100 -0.067 0.000 0.970 355 R CB -0.147 30.086 30.300 -0.111 0.000 0.864 355 R HN 0.235 nan 8.270 nan 0.000 0.440 356 A N 1.501 124.210 122.820 -0.185 0.000 2.070 356 A HA -0.181 4.171 4.320 0.054 0.000 0.220 356 A C 1.705 179.220 177.584 -0.115 0.000 1.159 356 A CA 1.250 53.173 52.037 -0.189 0.000 0.656 356 A CB -0.261 18.610 19.000 -0.215 0.000 0.800 356 A HN 0.233 nan 8.150 nan 0.000 0.453 357 K N -0.227 120.105 120.400 -0.113 0.000 2.211 357 K HA -0.154 4.198 4.320 0.054 0.000 0.204 357 K C 0.749 177.288 176.600 -0.101 0.000 1.047 357 K CA 1.582 57.804 56.287 -0.108 0.000 0.935 357 K CB -0.272 32.105 32.500 -0.205 0.000 0.728 357 K HN 0.617 nan 8.250 nan 0.000 0.452 358 N N 0.424 119.059 118.700 -0.110 0.000 2.370 358 N HA 0.106 4.878 4.740 0.054 0.000 0.198 358 N C -0.389 175.082 175.510 -0.064 0.000 1.156 358 N CA -0.017 52.983 53.050 -0.083 0.000 0.839 358 N CB 0.213 38.651 38.487 -0.081 0.000 0.989 358 N HN 0.060 nan 8.380 nan 0.000 0.468 359 I N 1.226 121.758 120.570 -0.063 0.000 2.441 359 I HA 0.049 4.251 4.170 0.054 0.000 0.287 359 I C -0.207 175.899 176.117 -0.019 0.000 1.049 359 I CA -0.267 61.007 61.300 -0.043 0.000 1.381 359 I CB 0.842 38.815 38.000 -0.046 0.000 1.409 359 I HN 0.015 nan 8.210 nan 0.000 0.523 360 L N 7.086 128.304 121.223 -0.008 0.000 2.272 360 L HA 0.446 4.819 4.340 0.054 0.000 0.289 360 L C -0.511 176.370 176.870 0.019 0.000 1.032 360 L CA -0.127 54.715 54.840 0.003 0.000 0.810 360 L CB 0.871 42.931 42.059 0.000 0.000 1.205 360 L HN 0.628 nan 8.230 nan 0.000 0.422 361 N N 3.617 122.331 118.700 0.024 0.000 2.432 361 N HA 0.476 5.248 4.740 0.054 0.000 0.292 361 N C -0.765 174.763 175.510 0.031 0.000 1.193 361 N CA -0.506 52.565 53.050 0.035 0.000 0.878 361 N CB 1.520 40.033 38.487 0.043 0.000 1.252 361 N HN 0.291 nan 8.380 nan 0.000 0.520 362 K N 1.332 121.755 120.400 0.038 0.000 2.679 362 K HA 0.319 4.671 4.320 0.054 0.000 0.188 362 K C -2.575 174.064 176.600 0.065 0.000 1.055 362 K CA -1.345 54.967 56.287 0.043 0.000 1.006 362 K CB 1.505 34.026 32.500 0.035 0.000 1.317 362 K HN 0.412 nan 8.250 nan 0.000 0.584 363 P HA -0.006 nan 4.420 nan 0.000 0.271 363 P C -0.741 176.716 177.300 0.261 0.000 1.218 363 P CA 0.108 63.300 63.100 0.155 0.000 0.780 363 P CB 0.699 32.451 31.700 0.087 0.000 0.901 364 E N -0.147 120.227 120.200 0.289 0.000 2.390 364 E HA 0.433 4.816 4.350 0.054 0.000 0.280 364 E C -0.710 175.714 176.600 -0.293 0.000 0.992 364 E CA -1.246 55.199 56.400 0.075 0.000 0.790 364 E CB 0.938 30.644 29.700 0.009 0.000 1.248 364 E HN 0.178 nan 8.360 nan 0.000 0.447 365 V N 0.754 120.281 119.914 -0.645 0.000 2.999 365 V HA 0.222 4.374 4.120 0.054 0.000 0.307 365 V C 0.213 176.135 176.094 -0.287 0.000 1.084 365 V CA -0.508 61.400 62.300 -0.653 0.000 1.155 365 V CB 0.377 31.868 31.823 -0.552 0.000 0.975 365 V HN 0.706 nan 8.190 nan 0.000 0.490 366 N N 0.000 118.567 118.700 -0.222 0.000 1.763 366 N HA 0.000 4.772 4.740 0.054 0.000 0.220 366 N CA 0.000 52.971 53.050 -0.131 0.000 0.885 366 N CB 0.000 38.421 38.487 -0.111 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667