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 3hqd_1_A 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 AGSENIGRSG AVDKRAREAG NINQSLLTLG 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 0.000 176.574 176.600 -0.043 0.000 0.988 17 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 17 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 18 N N 2.445 121.119 118.700 -0.044 0.000 2.454 18 N HA 0.135 4.869 4.740 -0.010 0.000 0.260 18 N C -0.463 175.018 175.510 -0.048 0.000 1.218 18 N CA -0.053 52.971 53.050 -0.043 0.000 0.904 18 N CB 0.450 38.909 38.487 -0.047 0.000 1.065 18 N HN 0.130 nan 8.380 nan 0.000 0.462 19 I N 2.099 122.644 120.570 -0.043 0.000 2.683 19 I HA -0.106 4.058 4.170 -0.010 0.000 0.286 19 I C 0.888 176.972 176.117 -0.056 0.000 1.175 19 I CA 0.467 61.737 61.300 -0.050 0.000 1.429 19 I CB 0.499 38.474 38.000 -0.041 0.000 1.371 19 I HN 0.475 nan 8.210 nan 0.000 0.569 20 Q N 5.880 125.641 119.800 -0.064 0.000 2.279 20 Q HA 0.402 4.737 4.340 -0.010 0.000 0.256 20 Q C -1.472 174.497 176.000 -0.051 0.000 0.937 20 Q CA -0.449 55.324 55.803 -0.049 0.000 0.933 20 Q CB 1.273 29.981 28.738 -0.051 0.000 1.189 20 Q HN 0.484 nan 8.270 nan 0.000 0.417 21 V N 5.327 125.245 119.914 0.005 0.000 2.531 21 V HA 0.468 4.582 4.120 -0.010 0.000 0.301 21 V C -0.329 175.805 176.094 0.068 0.000 1.034 21 V CA -0.712 61.608 62.300 0.033 0.000 0.865 21 V CB 1.573 33.477 31.823 0.135 0.000 0.995 21 V HN 0.668 nan 8.190 nan 0.000 0.424 22 V N 3.334 123.229 119.914 -0.033 0.000 2.960 22 V HA 0.897 5.011 4.120 -0.010 0.000 0.315 22 V C -0.782 175.190 176.094 -0.203 0.000 1.087 22 V CA -0.732 61.523 62.300 -0.075 0.000 0.982 22 V CB 2.224 34.097 31.823 0.084 0.000 1.039 22 V HN 0.473 nan 8.190 nan 0.000 0.437 23 V N 3.306 123.045 119.914 -0.292 0.000 2.604 23 V HA 0.669 4.783 4.120 -0.010 0.000 0.305 23 V C -0.141 175.946 176.094 -0.012 0.000 1.043 23 V CA -0.649 61.476 62.300 -0.293 0.000 0.888 23 V CB 1.833 33.311 31.823 -0.575 0.000 0.995 23 V HN 1.056 nan 8.190 nan 0.000 0.429 24 R N 3.114 123.639 120.500 0.042 0.000 2.451 24 R HA 0.542 4.876 4.340 -0.010 0.000 0.307 24 R C -1.174 175.148 176.300 0.037 0.000 0.965 24 R CA -0.329 55.851 56.100 0.132 0.000 0.865 24 R CB 1.292 31.674 30.300 0.137 0.000 1.174 24 R HN 0.785 nan 8.270 nan 0.000 0.455 25 C N 6.123 125.443 119.300 0.034 0.000 2.307 25 C HA 0.493 4.947 4.460 -0.010 0.000 0.340 25 C C 0.545 175.524 174.990 -0.019 0.000 1.275 25 C CA -0.654 58.352 59.018 -0.020 0.000 1.811 25 C CB -0.110 27.613 27.740 -0.029 0.000 2.372 25 C HN 0.994 nan 8.230 nan 0.000 0.531 26 R N 5.673 126.137 120.500 -0.060 0.000 2.546 26 R HA 0.708 5.043 4.340 -0.010 0.000 0.266 26 R C -2.764 173.481 176.300 -0.092 0.000 1.086 26 R CA -1.080 54.974 56.100 -0.077 0.000 1.160 26 R CB -0.305 29.928 30.300 -0.112 0.000 1.138 26 R HN 0.390 nan 8.270 nan 0.000 0.567 27 P HA 0.062 nan 4.420 nan 0.000 0.274 27 P C -0.844 176.456 177.300 0.000 0.000 1.246 27 P CA -0.287 62.818 63.100 0.007 0.000 0.795 27 P CB 0.284 31.993 31.700 0.014 0.000 1.006 28 F N 1.040 120.970 119.950 -0.035 0.000 2.553 28 F HA 0.089 4.613 4.527 -0.005 0.000 0.356 28 F C 1.505 177.281 175.800 -0.041 0.000 1.142 28 F CA 0.812 58.792 58.000 -0.033 0.000 1.322 28 F CB -0.063 38.925 39.000 -0.020 0.000 1.126 28 F HN 0.351 nan 8.300 nan 0.000 0.599 29 N N 1.535 120.314 118.700 0.133 0.000 2.518 29 N HA 0.244 4.978 4.740 -0.010 0.000 0.284 29 N C 0.475 176.034 175.510 0.082 0.000 1.230 29 N CA -0.736 52.353 53.050 0.064 0.000 0.941 29 N CB 0.378 38.873 38.487 0.013 0.000 1.219 29 N HN 0.329 nan 8.380 nan 0.000 0.560 30 L N -0.172 121.079 121.223 0.046 0.000 1.990 30 L HA -0.181 4.154 4.340 -0.010 0.000 0.213 30 L C 2.289 179.181 176.870 0.038 0.000 1.072 30 L CA 2.515 57.377 54.840 0.036 0.000 0.755 30 L CB -1.936 40.137 42.059 0.023 0.000 0.889 30 L HN 0.864 nan 8.230 nan 0.000 0.432 31 A N -0.597 122.242 122.820 0.031 0.000 1.948 31 A HA -0.243 4.071 4.320 -0.010 0.000 0.220 31 A C 2.147 179.756 177.584 0.042 0.000 1.177 31 A CA 1.877 53.929 52.037 0.025 0.000 0.636 31 A CB -0.446 18.560 19.000 0.011 0.000 0.815 31 A HN 0.569 nan 8.150 nan 0.000 0.449 32 E N -0.978 119.265 120.200 0.072 0.000 2.107 32 E HA -0.132 4.212 4.350 -0.010 0.000 0.191 32 E C 2.350 179.026 176.600 0.127 0.000 0.982 32 E CA 0.645 57.117 56.400 0.119 0.000 0.809 32 E CB -0.109 29.707 29.700 0.193 0.000 0.756 32 E HN 0.346 nan 8.360 nan 0.000 0.459 33 R N 1.223 121.782 120.500 0.099 0.000 2.062 33 R HA -0.042 4.293 4.340 -0.010 0.000 0.231 33 R C 2.055 178.361 176.300 0.011 0.000 1.136 33 R CA 1.069 57.180 56.100 0.018 0.000 0.948 33 R CB -0.440 29.852 30.300 -0.014 0.000 0.845 33 R HN 0.111 nan 8.270 nan 0.000 0.430 34 K N 0.404 120.815 120.400 0.018 0.000 2.360 34 K HA -0.025 4.289 4.320 -0.010 0.000 0.201 34 K C 1.485 178.094 176.600 0.016 0.000 1.046 34 K CA 1.153 57.447 56.287 0.012 0.000 0.945 34 K CB 0.044 32.551 32.500 0.011 0.000 0.750 34 K HN 0.107 nan 8.250 nan 0.000 0.464 35 A N 0.516 123.352 122.820 0.027 0.000 2.379 35 A HA 0.106 4.420 4.320 -0.010 0.000 0.236 35 A C 0.429 178.036 177.584 0.038 0.000 1.272 35 A CA -0.077 51.978 52.037 0.030 0.000 0.886 35 A CB 0.038 19.057 19.000 0.031 0.000 0.962 35 A HN 0.125 nan 8.150 nan 0.000 0.504 36 S N -1.210 114.510 115.700 0.033 0.000 3.581 36 S HA -0.189 4.275 4.470 -0.010 0.000 0.354 36 S C 0.639 175.286 174.600 0.079 0.000 1.059 36 S CA 0.435 58.658 58.200 0.038 0.000 1.060 36 S CB -2.154 61.066 63.200 0.033 0.000 0.908 36 S HN 1.546 nan 8.310 nan 0.000 0.475 37 A N 0.795 123.670 122.820 0.091 0.000 2.351 37 A HA 0.590 4.905 4.320 -0.010 0.000 0.257 37 A C 0.205 177.894 177.584 0.175 0.000 1.087 37 A CA -0.041 52.063 52.037 0.112 0.000 0.798 37 A CB 0.184 19.252 19.000 0.114 0.000 1.033 37 A HN 0.823 nan 8.150 nan 0.000 0.488 38 H N -0.351 118.813 119.070 0.158 0.000 2.676 38 H HA 0.719 5.273 4.556 -0.003 0.000 0.352 38 H C -0.006 175.508 175.328 0.311 0.000 1.193 38 H CA -0.232 55.912 56.048 0.160 0.000 1.243 38 H CB 1.010 30.820 29.762 0.079 0.000 1.751 38 H HN 0.475 nan 8.280 nan 0.000 0.567 39 S N 0.375 116.353 115.700 0.463 0.000 2.499 39 S HA 0.205 4.669 4.470 -0.010 0.000 0.275 39 S C 0.718 175.468 174.600 0.249 0.000 1.257 39 S CA -0.534 57.928 58.200 0.437 0.000 1.050 39 S CB -0.510 62.991 63.200 0.501 0.000 0.937 39 S HN 0.683 nan 8.310 nan 0.000 0.490 40 I N 2.595 123.220 120.570 0.091 0.000 4.147 40 I HA 0.497 4.661 4.170 -0.010 0.000 0.329 40 I C -0.861 175.293 176.117 0.062 0.000 1.424 40 I CA -0.455 60.897 61.300 0.087 0.000 1.127 40 I CB 0.701 38.716 38.000 0.024 0.000 1.128 40 I HN 0.251 nan 8.210 nan 0.000 0.417 41 V N 1.647 121.590 119.914 0.047 0.000 2.540 41 V HA 0.464 4.578 4.120 -0.010 0.000 0.302 41 V C -0.603 175.526 176.094 0.057 0.000 1.035 41 V CA -0.285 62.036 62.300 0.035 0.000 0.873 41 V CB 1.966 33.776 31.823 -0.022 0.000 0.992 41 V HN 0.262 nan 8.190 nan 0.000 0.428 42 E N 2.975 123.213 120.200 0.063 0.000 2.224 42 E HA 0.520 4.864 4.350 -0.010 0.000 0.265 42 E C -1.456 175.180 176.600 0.061 0.000 0.878 42 E CA -0.457 55.982 56.400 0.064 0.000 0.759 42 E CB 1.948 31.687 29.700 0.065 0.000 1.164 42 E HN 0.654 nan 8.360 nan 0.000 0.414 43 C N 2.048 121.379 119.300 0.052 0.000 2.355 43 C HA 0.452 4.906 4.460 -0.010 0.000 0.332 43 C C -0.300 174.713 174.990 0.039 0.000 1.255 43 C CA -0.691 58.354 59.018 0.045 0.000 1.792 43 C CB 0.613 28.373 27.740 0.034 0.000 2.300 43 C HN 0.686 nan 8.230 nan 0.000 0.515 44 D N 3.383 123.803 120.400 0.034 0.000 2.404 44 D HA 0.254 4.889 4.640 -0.010 0.000 0.267 44 D C -1.391 174.910 176.300 0.003 0.000 1.194 44 D CA -1.679 52.335 54.000 0.024 0.000 0.910 44 D CB 1.423 42.241 40.800 0.030 0.000 1.090 44 D HN 0.219 nan 8.370 nan 0.000 0.511 45 P HA -0.166 nan 4.420 nan 0.000 0.215 45 P C 1.630 178.907 177.300 -0.038 0.000 1.153 45 P CA 0.575 63.639 63.100 -0.061 0.000 0.853 45 P CB 0.565 32.234 31.700 -0.052 0.000 0.788 46 V N 1.300 121.207 119.914 -0.011 0.000 2.219 46 V HA -0.237 3.878 4.120 -0.010 0.000 0.248 46 V C 2.693 178.784 176.094 -0.005 0.000 1.053 46 V CA 2.282 64.579 62.300 -0.005 0.000 1.009 46 V CB -1.379 30.447 31.823 0.005 0.000 0.636 46 V HN 0.080 nan 8.190 nan 0.000 0.445 47 R N -0.294 120.207 120.500 0.002 0.000 2.307 47 R HA 0.064 4.399 4.340 -0.010 0.000 0.199 47 R C 0.563 176.870 176.300 0.011 0.000 1.000 47 R CA 0.111 56.215 56.100 0.006 0.000 1.023 47 R CB -0.103 30.204 30.300 0.011 0.000 0.908 47 R HN 0.508 nan 8.270 nan 0.000 0.473 48 K N 0.960 121.364 120.400 0.005 0.000 3.125 48 K HA -0.192 4.122 4.320 -0.010 0.000 0.268 48 K C -1.045 175.607 176.600 0.086 0.000 1.078 48 K CA 0.861 57.159 56.287 0.018 0.000 0.775 48 K CB -1.322 31.186 32.500 0.014 0.000 1.253 48 K HN 0.389 nan 8.250 nan 0.000 0.486 49 E N -0.007 120.243 120.200 0.083 0.000 2.277 49 E HA 0.568 4.912 4.350 -0.010 0.000 0.266 49 E C -0.707 175.984 176.600 0.151 0.000 0.901 49 E CA -1.163 55.316 56.400 0.132 0.000 0.782 49 E CB 2.618 32.364 29.700 0.076 0.000 1.228 49 E HN -0.036 nan 8.360 nan 0.000 0.424 50 V N 1.709 121.761 119.914 0.230 0.000 2.483 50 V HA 0.328 4.442 4.120 -0.010 0.000 0.297 50 V C -0.669 175.552 176.094 0.212 0.000 1.027 50 V CA -0.616 61.804 62.300 0.200 0.000 0.855 50 V CB 1.841 33.801 31.823 0.227 0.000 0.995 50 V HN 0.593 nan 8.190 nan 0.000 0.424 51 S N 3.353 119.136 115.700 0.139 0.000 2.482 51 S HA 0.766 5.231 4.470 -0.010 0.000 0.303 51 S C -0.541 174.127 174.600 0.113 0.000 1.091 51 S CA -0.580 57.692 58.200 0.120 0.000 1.057 51 S CB 1.989 65.233 63.200 0.073 0.000 1.031 51 S HN 0.463 nan 8.310 nan 0.000 0.485 52 V N 3.640 123.627 119.914 0.122 0.000 2.487 52 V HA 0.420 4.534 4.120 -0.010 0.000 0.298 52 V C -0.092 176.052 176.094 0.082 0.000 1.028 52 V CA -0.909 61.453 62.300 0.103 0.000 0.860 52 V CB 1.571 33.469 31.823 0.126 0.000 0.991 52 V HN 0.753 nan 8.190 nan 0.000 0.427 53 R N 2.303 122.851 120.500 0.080 0.000 2.351 53 R HA 0.267 4.602 4.340 -0.010 0.000 0.318 53 R C 1.117 177.464 176.300 0.078 0.000 1.055 53 R CA 0.388 56.536 56.100 0.081 0.000 0.968 53 R CB 0.640 31.005 30.300 0.109 0.000 0.974 53 R HN 0.939 nan 8.270 nan 0.000 0.439 54 T N -1.429 113.162 114.554 0.063 0.000 3.022 54 T HA 0.043 4.388 4.350 -0.010 0.000 0.250 54 T C 1.933 176.665 174.700 0.053 0.000 1.060 54 T CA 0.293 62.426 62.100 0.056 0.000 1.013 54 T CB 0.535 69.430 68.868 0.045 0.000 0.982 54 T HN 0.578 nan 8.240 nan 0.000 0.508 55 G N 1.918 110.750 108.800 0.053 0.000 2.469 55 G HA2 0.300 4.255 3.960 -0.010 0.000 0.219 55 G HA3 0.300 4.255 3.960 -0.010 0.000 0.219 55 G C 1.039 175.970 174.900 0.052 0.000 1.150 55 G CA 0.522 45.649 45.100 0.046 0.000 0.763 55 G HN 1.280 nan 8.290 nan 0.000 0.561 56 G N -1.434 107.413 108.800 0.078 0.000 2.549 56 G HA2 -0.149 3.806 3.960 -0.010 0.000 0.404 56 G HA3 -0.149 3.806 3.960 -0.010 0.000 0.404 56 G C 0.588 175.533 174.900 0.076 0.000 1.292 56 G CA -0.170 44.980 45.100 0.083 0.000 0.935 56 G HN 0.489 nan 8.290 nan 0.000 0.512 57 L N 0.680 121.942 121.223 0.064 0.000 2.275 57 L HA 0.085 4.419 4.340 -0.010 0.000 0.215 57 L C 3.186 180.057 176.870 0.002 0.000 1.119 57 L CA 1.957 56.810 54.840 0.022 0.000 0.790 57 L CB -0.821 41.254 42.059 0.026 0.000 0.919 57 L HN 0.851 nan 8.230 nan 0.000 0.443 58 A N -0.596 122.233 122.820 0.015 0.000 1.823 58 A HA -0.142 4.172 4.320 -0.010 0.000 0.214 58 A C 1.054 178.641 177.584 0.005 0.000 1.225 58 A CA 0.798 52.839 52.037 0.008 0.000 0.604 58 A CB -0.372 18.636 19.000 0.013 0.000 0.878 58 A HN 0.259 nan 8.150 nan 0.000 0.450 59 D N 0.041 120.449 120.400 0.014 0.000 2.312 59 D HA 0.232 4.866 4.640 -0.010 0.000 0.252 59 D C -0.167 176.143 176.300 0.017 0.000 1.150 59 D CA 0.060 54.068 54.000 0.014 0.000 0.870 59 D CB 0.680 41.491 40.800 0.018 0.000 1.153 59 D HN 0.216 nan 8.370 nan 0.000 0.457 60 K N 1.984 122.388 120.400 0.008 0.000 2.564 60 K HA 0.177 4.491 4.320 -0.010 0.000 0.205 60 K C 0.363 176.972 176.600 0.016 0.000 1.053 60 K CA -0.197 56.094 56.287 0.007 0.000 1.072 60 K CB 0.921 33.407 32.500 -0.024 0.000 0.822 60 K HN 0.168 nan 8.250 nan 0.000 0.497 61 S N 0.077 115.788 115.700 0.017 0.000 2.931 61 S HA 0.062 4.527 4.470 -0.010 0.000 0.251 61 S C 0.478 175.090 174.600 0.018 0.000 1.078 61 S CA -0.216 57.994 58.200 0.016 0.000 0.835 61 S CB 0.519 63.724 63.200 0.008 0.000 0.798 61 S HN 0.098 nan 8.310 nan 0.000 0.495 62 S N 2.886 118.595 115.700 0.016 0.000 2.673 62 S HA 0.143 4.607 4.470 -0.010 0.000 0.308 62 S C 0.090 174.702 174.600 0.021 0.000 1.246 62 S CA 0.519 58.727 58.200 0.013 0.000 1.077 62 S CB 0.084 63.291 63.200 0.012 0.000 0.814 62 S HN 0.283 nan 8.310 nan 0.000 0.503 63 R N 1.774 122.281 120.500 0.011 0.000 2.854 63 R HA 0.565 4.899 4.340 -0.010 0.000 0.271 63 R C -1.014 175.282 176.300 -0.007 0.000 0.994 63 R CA -1.067 55.043 56.100 0.018 0.000 0.945 63 R CB 1.231 31.544 30.300 0.022 0.000 1.194 63 R HN 0.265 nan 8.270 nan 0.000 0.476 64 K N 0.723 121.127 120.400 0.006 0.000 2.358 64 K HA 0.352 4.666 4.320 -0.010 0.000 0.260 64 K C -1.356 175.219 176.600 -0.042 0.000 0.956 64 K CA -0.147 56.108 56.287 -0.052 0.000 0.834 64 K CB 2.028 34.539 32.500 0.019 0.000 1.102 64 K HN 0.462 nan 8.250 nan 0.000 0.431 65 T N 3.571 118.025 114.554 -0.167 0.000 2.792 65 T HA 0.458 4.803 4.350 -0.010 0.000 0.280 65 T C -1.089 173.459 174.700 -0.254 0.000 0.990 65 T CA -0.479 61.567 62.100 -0.090 0.000 0.960 65 T CB 0.324 69.159 68.868 -0.056 0.000 0.939 65 T HN 0.250 nan 8.240 nan 0.000 0.439 66 Y N 0.791 121.057 120.300 -0.058 0.000 2.509 66 Y HA 0.567 5.111 4.550 -0.010 0.000 0.341 66 Y C 0.811 176.613 175.900 -0.164 0.000 1.038 66 Y CA -0.926 57.043 58.100 -0.218 0.000 1.089 66 Y CB 1.896 40.251 38.460 -0.176 0.000 1.241 66 Y HN 0.458 nan 8.280 nan 0.000 0.468 67 T N 3.591 118.055 114.554 -0.149 0.000 2.807 67 T HA 0.612 4.956 4.350 -0.010 0.000 0.279 67 T C -1.002 173.525 174.700 -0.290 0.000 0.993 67 T CA -0.491 61.561 62.100 -0.080 0.000 0.970 67 T CB 0.291 69.139 68.868 -0.033 0.000 0.950 67 T HN 0.309 nan 8.240 nan 0.000 0.441 68 F N 0.325 120.329 119.950 0.090 0.000 2.740 68 F HA 0.419 4.940 4.527 -0.010 0.000 0.357 68 F C 1.451 177.238 175.800 -0.023 0.000 1.141 68 F CA -1.062 56.961 58.000 0.038 0.000 1.044 68 F CB 0.967 39.978 39.000 0.018 0.000 1.430 68 F HN 0.410 nan 8.300 nan 0.000 0.518 69 D N 0.112 120.621 120.400 0.182 0.000 2.183 69 D HA 0.043 4.677 4.640 -0.010 0.000 0.203 69 D C 0.113 176.410 176.300 -0.005 0.000 0.969 69 D CA 1.702 55.734 54.000 0.052 0.000 0.842 69 D CB 0.311 41.129 40.800 0.029 0.000 0.957 69 D HN 0.241 nan 8.370 nan 0.000 0.484 70 M N -0.067 119.507 119.600 -0.044 0.000 2.465 70 M HA 0.301 4.775 4.480 -0.010 0.000 0.284 70 M C -1.585 174.476 176.300 -0.398 0.000 1.212 70 M CA -0.576 54.565 55.300 -0.264 0.000 0.910 70 M CB 3.828 36.214 32.600 -0.356 0.000 1.725 70 M HN -0.439 nan 8.290 nan 0.000 0.477 71 V N 2.575 122.163 119.914 -0.542 0.000 2.525 71 V HA 0.558 4.673 4.120 -0.010 0.000 0.299 71 V C -1.467 174.294 176.094 -0.555 0.000 1.034 71 V CA -0.509 61.533 62.300 -0.430 0.000 0.863 71 V CB 1.830 33.572 31.823 -0.134 0.000 0.999 71 V HN 0.614 nan 8.190 nan 0.000 0.423 72 F N 2.796 122.737 119.950 -0.014 0.000 2.411 72 F HA 0.749 5.270 4.527 -0.010 0.000 0.352 72 F C 1.002 176.801 175.800 -0.002 0.000 1.123 72 F CA -0.533 57.466 58.000 -0.001 0.000 1.044 72 F CB 1.627 40.626 39.000 -0.001 0.000 1.135 72 F HN 0.570 nan 8.300 nan 0.000 0.461 73 G N 0.867 109.771 108.800 0.173 0.000 2.588 73 G HA2 0.434 4.388 3.960 -0.010 0.000 0.281 73 G HA3 0.434 4.388 3.960 -0.010 0.000 0.281 73 G C 0.885 175.846 174.900 0.101 0.000 1.236 73 G CA -0.253 44.910 45.100 0.106 0.000 0.969 73 G HN 0.840 nan 8.290 nan 0.000 0.504 74 A N -0.397 122.464 122.820 0.068 0.000 2.032 74 A HA -0.086 4.228 4.320 -0.010 0.000 0.221 74 A C 2.477 180.096 177.584 0.058 0.000 1.165 74 A CA 2.600 54.668 52.037 0.052 0.000 0.645 74 A CB -0.609 18.428 19.000 0.061 0.000 0.807 74 A HN 1.243 nan 8.150 nan 0.000 0.453 75 S N -1.178 114.565 115.700 0.072 0.000 2.603 75 S HA 0.055 4.519 4.470 -0.010 0.000 0.220 75 S C 0.658 175.302 174.600 0.074 0.000 0.967 75 S CA 0.479 58.719 58.200 0.067 0.000 0.920 75 S CB -0.810 62.430 63.200 0.067 0.000 0.773 75 S HN 0.350 nan 8.310 nan 0.000 0.529 76 T N 3.625 118.234 114.554 0.092 0.000 2.871 76 T HA 0.221 4.565 4.350 -0.010 0.000 0.296 76 T C 0.029 174.755 174.700 0.044 0.000 0.998 76 T CA 0.240 62.390 62.100 0.084 0.000 1.162 76 T CB 0.314 69.244 68.868 0.103 0.000 0.947 76 T HN 0.191 nan 8.240 nan 0.000 0.536 77 K N 2.635 123.050 120.400 0.026 0.000 2.087 77 K HA 0.288 4.603 4.320 -0.010 0.000 0.255 77 K C 1.559 178.148 176.600 -0.018 0.000 0.988 77 K CA -0.676 55.626 56.287 0.025 0.000 0.915 77 K CB 0.595 33.108 32.500 0.021 0.000 1.043 77 K HN 0.362 nan 8.250 nan 0.000 0.457 78 Q N 0.785 120.579 119.800 -0.009 0.000 2.062 78 Q HA -0.222 4.112 4.340 -0.010 0.000 0.209 78 Q C 1.839 177.805 176.000 -0.057 0.000 0.996 78 Q CA 1.642 57.404 55.803 -0.068 0.000 0.859 78 Q CB -0.508 28.153 28.738 -0.128 0.000 0.920 78 Q HN 0.633 nan 8.270 nan 0.000 0.415 79 I N 1.878 122.426 120.570 -0.037 0.000 2.315 79 I HA -0.279 3.885 4.170 -0.010 0.000 0.251 79 I C 1.404 177.546 176.117 0.041 0.000 1.125 79 I CA 1.618 62.926 61.300 0.013 0.000 1.392 79 I CB -0.223 37.780 38.000 0.004 0.000 1.065 79 I HN 0.104 nan 8.210 nan 0.000 0.424 80 D N -0.149 120.242 120.400 -0.015 0.000 2.117 80 D HA -0.132 4.502 4.640 -0.010 0.000 0.198 80 D C 2.389 178.597 176.300 -0.153 0.000 0.982 80 D CA 1.625 55.606 54.000 -0.032 0.000 0.828 80 D CB -0.351 40.437 40.800 -0.020 0.000 0.967 80 D HN 0.321 nan 8.370 nan 0.000 0.464 81 V N 0.772 120.495 119.914 -0.318 0.000 2.343 81 V HA -0.263 3.851 4.120 -0.010 0.000 0.247 81 V C 2.243 178.226 176.094 -0.185 0.000 1.051 81 V CA 1.388 63.388 62.300 -0.500 0.000 1.036 81 V CB -0.678 30.881 31.823 -0.439 0.000 0.654 81 V HN 0.172 nan 8.190 nan 0.000 0.451 82 Y N 1.166 121.366 120.300 -0.166 0.000 2.133 82 Y HA -0.207 4.337 4.550 -0.010 0.000 0.287 82 Y C 2.810 178.676 175.900 -0.057 0.000 1.134 82 Y CA 1.798 59.840 58.100 -0.098 0.000 1.133 82 Y CB -0.179 38.231 38.460 -0.083 0.000 0.987 82 Y HN 0.032 nan 8.280 nan 0.000 0.502 83 R N -0.366 120.146 120.500 0.020 0.000 2.105 83 R HA -0.144 4.190 4.340 -0.010 0.000 0.239 83 R C 2.303 178.558 176.300 -0.075 0.000 1.135 83 R CA 1.695 57.777 56.100 -0.031 0.000 0.967 83 R CB -0.441 29.899 30.300 0.068 0.000 0.861 83 R HN 0.327 nan 8.270 nan 0.000 0.442 84 S N -0.067 115.621 115.700 -0.019 0.000 2.377 84 S HA -0.029 4.435 4.470 -0.010 0.000 0.223 84 S C 2.069 176.677 174.600 0.015 0.000 1.030 84 S CA 0.889 59.121 58.200 0.054 0.000 0.970 84 S CB 0.126 63.474 63.200 0.246 0.000 0.830 84 S HN 0.057 nan 8.310 nan 0.000 0.473 85 V N 0.984 120.874 119.914 -0.039 0.000 2.521 85 V HA 0.051 4.166 4.120 -0.010 0.000 0.239 85 V C 2.249 178.247 176.094 -0.161 0.000 1.053 85 V CA 0.743 63.009 62.300 -0.057 0.000 1.073 85 V CB -0.497 31.316 31.823 -0.017 0.000 0.746 85 V HN 0.296 nan 8.190 nan 0.000 0.476 86 V N -0.747 118.988 119.914 -0.299 0.000 2.323 86 V HA -0.233 3.882 4.120 -0.010 0.000 0.244 86 V C 2.577 178.399 176.094 -0.453 0.000 1.041 86 V CA 1.923 63.985 62.300 -0.396 0.000 1.025 86 V CB -0.885 30.612 31.823 -0.544 0.000 0.656 86 V HN 0.603 nan 8.190 nan 0.000 0.451 87 C N 0.358 119.282 119.300 -0.626 0.000 2.385 87 C HA -0.125 4.329 4.460 -0.010 0.000 0.275 87 C C 0.643 175.514 174.990 -0.199 0.000 1.207 87 C CA 1.833 60.618 59.018 -0.388 0.000 1.760 87 C CB -1.991 25.575 27.740 -0.291 0.000 2.051 87 C HN 0.481 nan 8.230 nan 0.000 0.467 88 P HA -0.034 nan 4.420 nan 0.000 0.219 88 P C 1.582 178.821 177.300 -0.102 0.000 1.150 88 P CA 1.078 64.114 63.100 -0.107 0.000 0.814 88 P CB -0.181 31.465 31.700 -0.090 0.000 0.787 89 I N -1.002 119.497 120.570 -0.118 0.000 2.233 89 I HA -0.149 4.015 4.170 -0.010 0.000 0.243 89 I C 2.297 178.369 176.117 -0.074 0.000 1.093 89 I CA 1.174 62.418 61.300 -0.094 0.000 1.380 89 I CB -1.320 36.626 38.000 -0.089 0.000 1.067 89 I HN -0.018 nan 8.210 nan 0.000 0.413 90 L N 0.668 121.836 121.223 -0.092 0.000 2.043 90 L HA -0.283 4.052 4.340 -0.010 0.000 0.212 90 L C 2.201 179.035 176.870 -0.060 0.000 1.075 90 L CA 1.693 56.490 54.840 -0.073 0.000 0.752 90 L CB -0.352 41.659 42.059 -0.080 0.000 0.891 90 L HN 0.262 nan 8.230 nan 0.000 0.432 91 D N -0.556 119.810 120.400 -0.057 0.000 2.178 91 D HA -0.195 4.439 4.640 -0.010 0.000 0.202 91 D C 2.023 178.326 176.300 0.005 0.000 0.974 91 D CA 1.176 55.155 54.000 -0.035 0.000 0.841 91 D CB 0.005 40.785 40.800 -0.034 0.000 0.953 91 D HN 0.499 nan 8.370 nan 0.000 0.478 92 E N 0.250 120.458 120.200 0.013 0.000 2.106 92 E HA -0.097 4.248 4.350 -0.010 0.000 0.192 92 E C 2.299 178.998 176.600 0.164 0.000 0.984 92 E CA 0.384 56.845 56.400 0.102 0.000 0.806 92 E CB 0.200 29.880 29.700 -0.034 0.000 0.750 92 E HN 0.054 nan 8.360 nan 0.000 0.458 93 V N 1.552 121.498 119.914 0.053 0.000 2.343 93 V HA -0.243 3.871 4.120 -0.010 0.000 0.247 93 V C 2.133 178.219 176.094 -0.013 0.000 1.051 93 V CA 1.178 63.491 62.300 0.022 0.000 1.036 93 V CB -0.350 31.457 31.823 -0.026 0.000 0.654 93 V HN 0.322 nan 8.190 nan 0.000 0.451 94 I N -0.414 120.136 120.570 -0.033 0.000 2.454 94 I HA -0.226 3.939 4.170 -0.010 0.000 0.254 94 I C 2.256 178.349 176.117 -0.041 0.000 1.156 94 I CA 1.790 63.054 61.300 -0.060 0.000 1.433 94 I CB -0.973 36.984 38.000 -0.073 0.000 1.082 94 I HN 0.357 nan 8.210 nan 0.000 0.432 95 M N -0.349 119.252 119.600 0.002 0.000 2.562 95 M HA 0.068 4.542 4.480 -0.010 0.000 0.257 95 M C 1.406 177.614 176.300 -0.152 0.000 1.099 95 M CA 0.962 56.246 55.300 -0.026 0.000 1.099 95 M CB 0.019 32.679 32.600 0.100 0.000 1.427 95 M HN 0.424 nan 8.290 nan 0.000 0.489 96 G N -0.447 108.280 108.800 -0.121 0.000 2.138 96 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.193 96 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.193 96 G C -0.373 174.400 174.900 -0.210 0.000 0.998 96 G CA -0.675 44.317 45.100 -0.180 0.000 0.668 96 G HN 0.353 nan 8.290 nan 0.000 0.516 97 Y N 0.574 120.841 120.300 -0.055 0.000 2.374 97 Y HA 0.588 5.132 4.550 -0.009 0.000 0.322 97 Y C 0.787 176.656 175.900 -0.052 0.000 1.275 97 Y CA -0.874 57.197 58.100 -0.048 0.000 1.307 97 Y CB 0.770 39.205 38.460 -0.041 0.000 1.282 97 Y HN 0.043 nan 8.280 nan 0.000 0.509 98 N N 0.927 119.718 118.700 0.152 0.000 2.426 98 N HA 0.366 5.100 4.740 -0.010 0.000 0.275 98 N C -1.434 174.111 175.510 0.059 0.000 1.019 98 N CA -0.121 52.966 53.050 0.061 0.000 0.941 98 N CB 1.046 39.552 38.487 0.031 0.000 1.123 98 N HN 0.471 nan 8.380 nan 0.000 0.486 99 C N 0.744 120.064 119.300 0.033 0.000 2.707 99 C HA 0.705 5.160 4.460 -0.010 0.000 0.313 99 C C 0.227 175.234 174.990 0.027 0.000 1.209 99 C CA -0.516 58.513 59.018 0.017 0.000 1.635 99 C CB 1.867 29.607 27.740 0.001 0.000 2.206 99 C HN 0.571 nan 8.230 nan 0.000 0.485 100 T N 2.337 116.912 114.554 0.036 0.000 2.916 100 T HA 0.647 4.991 4.350 -0.010 0.000 0.298 100 T C -1.067 173.676 174.700 0.072 0.000 1.031 100 T CA -0.188 61.960 62.100 0.079 0.000 0.993 100 T CB 0.949 69.893 68.868 0.127 0.000 1.045 100 T HN 0.490 nan 8.240 nan 0.000 0.454 101 I N 4.237 124.867 120.570 0.101 0.000 2.478 101 I HA 0.574 4.738 4.170 -0.010 0.000 0.287 101 I C -1.217 175.006 176.117 0.176 0.000 1.042 101 I CA -1.031 60.302 61.300 0.054 0.000 1.067 101 I CB 1.462 39.479 38.000 0.028 0.000 1.233 101 I HN 0.632 nan 8.210 nan 0.000 0.431 102 F N 4.852 124.826 119.950 0.039 0.000 2.565 102 F HA 0.921 5.442 4.527 -0.010 0.000 0.313 102 F C -0.548 175.301 175.800 0.080 0.000 1.091 102 F CA -1.118 56.916 58.000 0.057 0.000 0.915 102 F CB 1.214 40.239 39.000 0.043 0.000 1.208 102 F HN 0.375 nan 8.300 nan 0.000 0.453 103 A N 3.491 126.520 122.820 0.348 0.000 2.301 103 A HA 0.614 4.929 4.320 -0.010 0.000 0.298 103 A C -1.905 175.921 177.584 0.403 0.000 1.185 103 A CA -0.537 51.655 52.037 0.258 0.000 0.830 103 A CB 0.213 19.317 19.000 0.173 0.000 1.112 103 A HN 1.006 nan 8.150 nan 0.000 0.508 104 Y N 1.497 121.908 120.300 0.185 0.000 2.421 104 Y HA 0.608 5.152 4.550 -0.009 0.000 0.339 104 Y C 0.094 176.052 175.900 0.095 0.000 0.996 104 Y CA 0.431 58.645 58.100 0.189 0.000 1.046 104 Y CB 1.787 40.422 38.460 0.291 0.000 1.226 104 Y HN 1.299 nan 8.280 nan 0.000 0.445 105 G N 4.476 113.033 108.800 -0.404 0.000 2.328 105 G HA2 0.110 4.065 3.960 -0.010 0.000 0.299 105 G HA3 0.110 4.065 3.960 -0.010 0.000 0.299 105 G C -1.951 172.798 174.900 -0.253 0.000 1.435 105 G CA -1.159 43.717 45.100 -0.373 0.000 0.865 105 G HN 0.812 nan 8.290 nan 0.000 0.601 106 Q N 0.033 119.715 119.800 -0.197 0.000 2.369 106 Q HA 0.322 4.656 4.340 -0.010 0.000 0.295 106 Q C 0.821 176.773 176.000 -0.079 0.000 1.075 106 Q CA 0.684 56.412 55.803 -0.126 0.000 0.941 106 Q CB 0.385 29.064 28.738 -0.099 0.000 1.260 106 Q HN 0.794 nan 8.270 nan 0.000 0.417 107 T N 2.169 116.689 114.554 -0.057 0.000 2.933 107 T HA 0.221 4.566 4.350 -0.010 0.000 0.306 107 T C 1.043 175.726 174.700 -0.028 0.000 1.045 107 T CA 1.249 63.331 62.100 -0.031 0.000 1.143 107 T CB -0.369 68.482 68.868 -0.027 0.000 1.003 107 T HN 1.023 nan 8.240 nan 0.000 0.540 108 G N 3.085 111.881 108.800 -0.007 0.000 2.179 108 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.260 108 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.260 108 G C 0.838 175.726 174.900 -0.021 0.000 0.977 108 G CA 1.029 46.125 45.100 -0.007 0.000 0.641 108 G HN 1.415 nan 8.290 nan 0.000 0.533 109 T N -2.220 112.320 114.554 -0.025 0.000 3.107 109 T HA 0.472 4.816 4.350 -0.010 0.000 0.249 109 T C 1.975 176.668 174.700 -0.011 0.000 1.096 109 T CA 1.418 63.495 62.100 -0.039 0.000 1.012 109 T CB 0.565 69.398 68.868 -0.058 0.000 0.977 109 T HN 2.132 nan 8.240 nan 0.000 0.527 110 G N 1.271 110.092 108.800 0.035 0.000 2.164 110 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.154 110 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.154 110 G C 0.725 175.713 174.900 0.147 0.000 1.014 110 G CA 0.077 45.239 45.100 0.105 0.000 0.683 110 G HN 0.463 nan 8.290 nan 0.000 0.500 111 K N -0.161 120.305 120.400 0.110 0.000 2.026 111 K HA -0.038 4.276 4.320 -0.010 0.000 0.208 111 K C 2.507 179.179 176.600 0.119 0.000 1.048 111 K CA 1.869 58.225 56.287 0.114 0.000 0.929 111 K CB -0.252 32.315 32.500 0.112 0.000 0.713 111 K HN 0.283 nan 8.250 nan 0.000 0.439 112 T N 0.925 115.555 114.554 0.127 0.000 2.857 112 T HA -0.098 4.246 4.350 -0.010 0.000 0.266 112 T C 1.456 176.216 174.700 0.101 0.000 1.048 112 T CA 0.837 63.002 62.100 0.109 0.000 1.139 112 T CB -0.281 68.656 68.868 0.115 0.000 0.874 112 T HN 0.156 nan 8.240 nan 0.000 0.455 113 F N 2.099 122.060 119.950 0.019 0.000 2.126 113 F HA -0.160 4.362 4.527 -0.008 0.000 0.299 113 F C 2.388 178.186 175.800 -0.003 0.000 1.096 113 F CA 1.295 59.297 58.000 0.003 0.000 1.255 113 F CB -0.649 38.350 39.000 -0.002 0.000 0.997 113 F HN 0.063 nan 8.300 nan 0.000 0.479 114 T N 0.568 115.162 114.554 0.066 0.000 2.770 114 T HA -0.125 4.219 4.350 -0.010 0.000 0.263 114 T C 1.979 176.635 174.700 -0.072 0.000 1.039 114 T CA 1.521 63.608 62.100 -0.020 0.000 1.142 114 T CB -0.079 68.824 68.868 0.057 0.000 0.868 114 T HN 0.108 nan 8.240 nan 0.000 0.435 115 M N 0.631 120.218 119.600 -0.021 0.000 2.193 115 M HA 0.134 4.608 4.480 -0.010 0.000 0.265 115 M C 2.194 178.449 176.300 -0.076 0.000 1.071 115 M CA 1.415 56.703 55.300 -0.020 0.000 1.140 115 M CB -0.845 31.777 32.600 0.037 0.000 1.369 115 M HN 0.175 nan 8.290 nan 0.000 0.423 116 E N -0.546 119.603 120.200 -0.084 0.000 2.256 116 E HA 0.321 4.665 4.350 -0.010 0.000 0.198 116 E C 0.822 177.344 176.600 -0.130 0.000 0.908 116 E CA 0.985 57.332 56.400 -0.089 0.000 0.915 116 E CB 0.316 30.000 29.700 -0.026 0.000 0.890 116 E HN 0.425 nan 8.360 nan 0.000 0.484 117 G N 0.049 108.697 108.800 -0.253 0.000 2.681 117 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.220 117 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.220 117 G C -0.349 174.406 174.900 -0.242 0.000 1.353 117 G CA 0.017 44.825 45.100 -0.488 0.000 0.872 117 G HN 0.293 nan 8.290 nan 0.000 0.557 118 E N -0.904 119.161 120.200 -0.225 0.000 2.447 118 E HA 0.719 5.063 4.350 -0.010 0.000 0.258 118 E C -0.386 176.141 176.600 -0.122 0.000 0.916 118 E CA -1.139 55.200 56.400 -0.101 0.000 0.846 118 E CB 1.115 30.820 29.700 0.009 0.000 1.517 118 E HN 0.411 nan 8.360 nan 0.000 0.418 119 R N 0.407 120.819 120.500 -0.146 0.000 2.494 119 R HA 0.473 4.807 4.340 -0.010 0.000 0.305 119 R C -0.826 175.422 176.300 -0.086 0.000 0.959 119 R CA -0.624 55.373 56.100 -0.171 0.000 0.864 119 R CB 1.733 31.862 30.300 -0.284 0.000 1.159 119 R HN 0.401 nan 8.270 nan 0.000 0.446 120 S N 3.530 119.203 115.700 -0.044 0.000 2.579 120 S HA 0.222 4.686 4.470 -0.010 0.000 0.275 120 S C -2.004 172.625 174.600 0.047 0.000 1.345 120 S CA -0.697 57.522 58.200 0.032 0.000 1.031 120 S CB 0.361 63.628 63.200 0.112 0.000 0.892 120 S HN 0.308 nan 8.310 nan 0.000 0.529 121 P HA 0.167 nan 4.420 nan 0.000 0.270 121 P C -0.224 177.087 177.300 0.018 0.000 1.223 121 P CA -0.046 63.065 63.100 0.018 0.000 0.785 121 P CB 0.059 31.770 31.700 0.018 0.000 0.923 122 N N 0.582 119.276 118.700 -0.010 0.000 2.708 122 N HA -0.242 4.492 4.740 -0.010 0.000 0.249 122 N C -0.557 174.934 175.510 -0.031 0.000 1.097 122 N CA 0.849 53.885 53.050 -0.023 0.000 0.710 122 N CB -1.820 36.653 38.487 -0.023 0.000 1.032 122 N HN 0.588 nan 8.380 nan 0.000 0.551 123 E N -1.663 118.523 120.200 -0.024 0.000 2.494 123 E HA -0.361 3.983 4.350 -0.010 0.000 0.249 123 E C 0.731 177.305 176.600 -0.045 0.000 1.184 123 E CA 0.890 57.274 56.400 -0.026 0.000 0.727 123 E CB -0.775 28.900 29.700 -0.041 0.000 1.281 123 E HN 0.714 nan 8.360 nan 0.000 0.405 124 E N -0.511 119.654 120.200 -0.059 0.000 2.401 124 E HA -0.137 4.208 4.350 -0.010 0.000 0.199 124 E C -0.235 176.038 176.600 -0.544 0.000 1.023 124 E CA 0.874 57.096 56.400 -0.297 0.000 0.859 124 E CB 0.284 29.772 29.700 -0.353 0.000 0.780 124 E HN 0.352 nan 8.360 nan 0.000 0.523 125 Y N -1.252 119.032 120.300 -0.027 0.000 2.597 125 Y HA 0.203 4.747 4.550 -0.010 0.000 0.340 125 Y C 0.181 176.069 175.900 -0.021 0.000 1.097 125 Y CA -1.188 56.901 58.100 -0.017 0.000 1.037 125 Y CB 1.415 39.868 38.460 -0.012 0.000 1.305 125 Y HN -0.225 nan 8.280 nan 0.000 0.463 126 T N -2.801 111.856 114.554 0.171 0.000 2.899 126 T HA 0.048 4.392 4.350 -0.010 0.000 0.284 126 T C 0.670 175.466 174.700 0.159 0.000 1.004 126 T CA -0.577 61.595 62.100 0.120 0.000 1.043 126 T CB 0.887 69.814 68.868 0.099 0.000 1.013 126 T HN 0.754 nan 8.240 nan 0.000 0.518 127 W N 1.989 123.234 121.300 -0.091 0.000 2.290 127 W HA -0.192 4.462 4.660 -0.010 0.000 0.323 127 W C 1.827 178.230 176.519 -0.194 0.000 1.260 127 W CA 2.213 59.421 57.345 -0.227 0.000 1.266 127 W CB -0.978 28.156 29.460 -0.543 0.000 1.149 127 W HN 0.960 nan 8.180 nan 0.000 0.482 128 E N -0.477 119.778 120.200 0.092 0.000 2.153 128 E HA -0.202 4.143 4.350 -0.010 0.000 0.194 128 E C 1.775 178.354 176.600 -0.034 0.000 0.988 128 E CA 1.661 58.024 56.400 -0.063 0.000 0.811 128 E CB -0.742 28.731 29.700 -0.379 0.000 0.746 128 E HN 0.204 nan 8.360 nan 0.000 0.466 129 E N 1.029 121.244 120.200 0.025 0.000 2.216 129 E HA -0.052 4.292 4.350 -0.010 0.000 0.192 129 E C 0.205 176.793 176.600 -0.020 0.000 0.988 129 E CA 0.345 56.786 56.400 0.067 0.000 0.834 129 E CB -0.249 29.556 29.700 0.176 0.000 0.772 129 E HN 0.259 nan 8.360 nan 0.000 0.479 130 D N 2.101 122.466 120.400 -0.059 0.000 2.531 130 D HA -0.055 4.579 4.640 -0.010 0.000 0.239 130 D C -1.364 174.732 176.300 -0.340 0.000 1.144 130 D CA -1.044 52.771 54.000 -0.308 0.000 0.869 130 D CB 1.306 42.037 40.800 -0.114 0.000 1.160 130 D HN -0.039 nan 8.370 nan 0.000 0.484 131 P HA -0.060 nan 4.420 nan 0.000 0.229 131 P C 1.368 178.558 177.300 -0.183 0.000 1.160 131 P CA 0.533 63.458 63.100 -0.292 0.000 0.777 131 P CB 0.383 31.899 31.700 -0.307 0.000 0.814 132 L N -1.187 119.922 121.223 -0.190 0.000 2.567 132 L HA 0.238 4.572 4.340 -0.010 0.000 0.225 132 L C 1.328 178.049 176.870 -0.248 0.000 1.119 132 L CA -0.357 54.399 54.840 -0.140 0.000 0.871 132 L CB -0.506 41.518 42.059 -0.058 0.000 1.036 132 L HN -0.144 nan 8.230 nan 0.000 0.459 133 A N 0.679 123.397 122.820 -0.171 0.000 2.498 133 A HA 0.429 4.743 4.320 -0.010 0.000 0.239 133 A C 0.808 178.248 177.584 -0.239 0.000 1.068 133 A CA 0.486 52.451 52.037 -0.120 0.000 0.766 133 A CB 0.044 19.004 19.000 -0.068 0.000 1.003 133 A HN 0.269 nan 8.150 nan 0.000 0.497 134 G N 0.132 108.790 108.800 -0.236 0.000 2.510 134 G HA2 0.423 4.377 3.960 -0.010 0.000 0.280 134 G HA3 0.423 4.377 3.960 -0.010 0.000 0.280 134 G C 0.940 175.732 174.900 -0.179 0.000 1.386 134 G CA -0.384 44.567 45.100 -0.248 0.000 1.047 134 G HN 0.647 nan 8.290 nan 0.000 0.527 135 I N -0.286 120.224 120.570 -0.100 0.000 2.226 135 I HA -0.151 4.013 4.170 -0.010 0.000 0.245 135 I C 2.582 178.681 176.117 -0.031 0.000 1.100 135 I CA 1.005 62.310 61.300 0.009 0.000 1.374 135 I CB -0.196 37.829 38.000 0.042 0.000 1.057 135 I HN 0.372 nan 8.210 nan 0.000 0.413 136 I N 1.204 121.702 120.570 -0.120 0.000 2.113 136 I HA -0.177 3.988 4.170 -0.010 0.000 0.238 136 I C -0.247 175.697 176.117 -0.289 0.000 1.070 136 I CA 1.403 62.583 61.300 -0.200 0.000 1.332 136 I CB -2.006 35.791 38.000 -0.338 0.000 1.044 136 I HN 0.162 nan 8.210 nan 0.000 0.402 137 P HA -0.180 nan 4.420 nan 0.000 0.216 137 P C 1.449 178.551 177.300 -0.331 0.000 1.150 137 P CA 1.694 64.349 63.100 -0.742 0.000 0.837 137 P CB -0.194 30.639 31.700 -1.445 0.000 0.786 138 R N -0.608 119.709 120.500 -0.304 0.000 2.075 138 R HA -0.033 4.301 4.340 -0.010 0.000 0.232 138 R C 2.507 178.726 176.300 -0.135 0.000 1.126 138 R CA 1.843 57.751 56.100 -0.321 0.000 0.963 138 R CB -1.248 28.568 30.300 -0.807 0.000 0.858 138 R HN 0.203 nan 8.270 nan 0.000 0.435 139 T N 1.731 116.293 114.554 0.013 0.000 2.746 139 T HA -0.067 4.277 4.350 -0.010 0.000 0.267 139 T C 1.868 176.604 174.700 0.060 0.000 1.039 139 T CA 0.998 63.179 62.100 0.134 0.000 1.142 139 T CB -0.126 68.831 68.868 0.148 0.000 0.866 139 T HN 0.126 nan 8.240 nan 0.000 0.444 140 L N 0.123 121.384 121.223 0.064 0.000 2.083 140 L HA -0.124 4.210 4.340 -0.010 0.000 0.209 140 L C 2.600 179.553 176.870 0.139 0.000 1.083 140 L CA 1.476 56.368 54.840 0.088 0.000 0.752 140 L CB -0.710 41.425 42.059 0.128 0.000 0.899 140 L HN 0.484 nan 8.230 nan 0.000 0.433 141 H N -0.191 118.889 119.070 0.017 0.000 2.299 141 H HA -0.203 4.347 4.556 -0.010 0.000 0.302 141 H C 2.347 177.712 175.328 0.062 0.000 1.078 141 H CA 1.585 57.650 56.048 0.027 0.000 1.323 141 H CB 0.376 30.154 29.762 0.026 0.000 1.381 141 H HN 0.192 nan 8.280 nan 0.000 0.498 142 Q N 0.668 120.378 119.800 -0.149 0.000 2.124 142 Q HA -0.103 4.231 4.340 -0.010 0.000 0.202 142 Q C 2.404 178.318 176.000 -0.143 0.000 0.977 142 Q CA 1.100 56.791 55.803 -0.187 0.000 0.850 142 Q CB -0.230 28.524 28.738 0.027 0.000 0.901 142 Q HN 0.499 nan 8.270 nan 0.000 0.429 143 I N -0.140 120.335 120.570 -0.157 0.000 2.151 143 I HA -0.289 3.875 4.170 -0.010 0.000 0.243 143 I C 1.800 177.656 176.117 -0.436 0.000 1.080 143 I CA 1.590 62.697 61.300 -0.322 0.000 1.339 143 I CB -1.054 36.671 38.000 -0.457 0.000 1.039 143 I HN 0.210 nan 8.210 nan 0.000 0.409 144 F N 1.087 120.945 119.950 -0.154 0.000 2.146 144 F HA -0.135 4.386 4.527 -0.010 0.000 0.298 144 F C 2.583 178.299 175.800 -0.141 0.000 1.096 144 F CA 0.942 58.852 58.000 -0.150 0.000 1.275 144 F CB -0.658 38.325 39.000 -0.027 0.000 1.008 144 F HN 0.085 nan 8.300 nan 0.000 0.480 145 E N 0.894 121.106 120.200 0.021 0.000 2.033 145 E HA -0.230 4.115 4.350 -0.010 0.000 0.199 145 E C 2.116 178.682 176.600 -0.058 0.000 1.011 145 E CA 1.504 57.884 56.400 -0.034 0.000 0.815 145 E CB -0.504 29.111 29.700 -0.141 0.000 0.755 145 E HN 0.422 nan 8.360 nan 0.000 0.451 146 K N 0.396 120.730 120.400 -0.110 0.000 2.097 146 K HA -0.057 4.257 4.320 -0.010 0.000 0.206 146 K C 2.430 178.939 176.600 -0.153 0.000 1.049 146 K CA 0.749 56.969 56.287 -0.113 0.000 0.933 146 K CB -0.169 32.259 32.500 -0.120 0.000 0.717 146 K HN 0.070 nan 8.250 nan 0.000 0.442 147 L N 0.461 121.510 121.223 -0.290 0.000 2.056 147 L HA -0.166 4.168 4.340 -0.010 0.000 0.207 147 L C 2.376 179.133 176.870 -0.188 0.000 1.078 147 L CA 1.235 55.789 54.840 -0.478 0.000 0.749 147 L CB -0.603 40.685 42.059 -1.285 0.000 0.901 147 L HN 0.201 nan 8.230 nan 0.000 0.433 148 T N -1.111 113.431 114.554 -0.020 0.000 2.777 148 T HA -0.166 4.178 4.350 -0.010 0.000 0.266 148 T C 1.430 176.193 174.700 0.104 0.000 1.040 148 T CA 1.338 63.552 62.100 0.189 0.000 1.141 148 T CB -0.186 68.802 68.868 0.200 0.000 0.868 148 T HN 0.261 nan 8.240 nan 0.000 0.444 149 D N 0.944 121.368 120.400 0.039 0.000 2.178 149 D HA -0.070 4.564 4.640 -0.010 0.000 0.202 149 D C 2.146 178.461 176.300 0.026 0.000 0.974 149 D CA 0.517 54.534 54.000 0.028 0.000 0.841 149 D CB -0.405 40.398 40.800 0.004 0.000 0.953 149 D HN 0.322 nan 8.370 nan 0.000 0.478 150 N N 0.117 118.824 118.700 0.012 0.000 2.142 150 N HA -0.152 4.582 4.740 -0.010 0.000 0.186 150 N C 1.477 177.019 175.510 0.052 0.000 1.023 150 N CA 2.014 55.074 53.050 0.016 0.000 0.852 150 N CB 0.351 38.830 38.487 -0.014 0.000 0.998 150 N HN 0.268 nan 8.380 nan 0.000 0.424 151 G N -0.289 108.570 108.800 0.099 0.000 2.232 151 G HA2 -0.251 3.704 3.960 -0.010 0.000 0.226 151 G HA3 -0.251 3.704 3.960 -0.010 0.000 0.226 151 G C 0.369 175.351 174.900 0.137 0.000 0.996 151 G CA 0.735 45.902 45.100 0.112 0.000 0.626 151 G HN 0.654 nan 8.290 nan 0.000 0.509 152 T N 0.414 115.060 114.554 0.153 0.000 2.791 152 T HA 0.355 4.699 4.350 -0.010 0.000 0.323 152 T C 0.460 175.302 174.700 0.236 0.000 1.082 152 T CA 0.940 63.137 62.100 0.162 0.000 1.084 152 T CB 0.821 69.774 68.868 0.141 0.000 0.992 152 T HN 0.493 nan 8.240 nan 0.000 0.547 153 E N 2.199 122.487 120.200 0.147 0.000 2.152 153 E HA 0.461 4.805 4.350 -0.010 0.000 0.285 153 E C -0.793 175.898 176.600 0.152 0.000 1.043 153 E CA -0.735 55.706 56.400 0.069 0.000 0.839 153 E CB 0.186 29.901 29.700 0.025 0.000 1.069 153 E HN 0.494 nan 8.360 nan 0.000 0.399 154 F N 1.552 121.536 119.950 0.056 0.000 2.603 154 F HA 0.691 5.213 4.527 -0.009 0.000 0.317 154 F C -0.871 174.975 175.800 0.076 0.000 1.066 154 F CA -1.182 56.855 58.000 0.060 0.000 0.941 154 F CB 1.792 40.817 39.000 0.041 0.000 1.291 154 F HN 0.208 nan 8.300 nan 0.000 0.472 155 S N 1.416 117.307 115.700 0.318 0.000 2.538 155 S HA 0.802 5.266 4.470 -0.010 0.000 0.288 155 S C -1.744 173.001 174.600 0.242 0.000 1.108 155 S CA -0.513 57.806 58.200 0.197 0.000 0.971 155 S CB 1.542 64.787 63.200 0.074 0.000 1.041 155 S HN 0.687 nan 8.310 nan 0.000 0.483 156 V N 4.968 124.997 119.914 0.192 0.000 2.495 156 V HA 0.606 4.720 4.120 -0.010 0.000 0.298 156 V C -0.186 175.938 176.094 0.050 0.000 1.031 156 V CA -0.738 61.627 62.300 0.108 0.000 0.871 156 V CB 1.665 33.538 31.823 0.083 0.000 0.988 156 V HN 0.837 nan 8.190 nan 0.000 0.432 157 K N 3.462 123.877 120.400 0.024 0.000 2.397 157 K HA 0.816 5.130 4.320 -0.010 0.000 0.253 157 K C -1.144 175.424 176.600 -0.055 0.000 0.932 157 K CA -0.554 55.732 56.287 -0.002 0.000 0.795 157 K CB 2.243 34.753 32.500 0.016 0.000 1.159 157 K HN 0.643 nan 8.250 nan 0.000 0.424 158 V N -0.167 119.707 119.914 -0.068 0.000 3.001 158 V HA 0.855 4.969 4.120 -0.010 0.000 0.314 158 V C -0.882 175.105 176.094 -0.179 0.000 1.099 158 V CA -0.585 61.598 62.300 -0.196 0.000 0.989 158 V CB 1.612 33.361 31.823 -0.123 0.000 1.040 158 V HN 0.872 nan 8.190 nan 0.000 0.434 159 S N 2.905 118.408 115.700 -0.328 0.000 2.537 159 S HA 0.856 5.320 4.470 -0.010 0.000 0.270 159 S C -1.487 173.015 174.600 -0.164 0.000 1.142 159 S CA -0.703 57.401 58.200 -0.161 0.000 0.870 159 S CB 1.776 64.911 63.200 -0.107 0.000 1.112 159 S HN 1.874 nan 8.310 nan 0.000 0.466 160 L N 2.570 123.817 121.223 0.039 0.000 2.470 160 L HA 0.860 5.194 4.340 -0.010 0.000 0.268 160 L C -1.841 175.107 176.870 0.131 0.000 0.964 160 L CA -0.489 54.451 54.840 0.167 0.000 0.839 160 L CB 1.621 43.885 42.059 0.340 0.000 1.276 160 L HN 1.023 nan 8.230 nan 0.000 0.403 161 L N 1.847 123.145 121.223 0.125 0.000 2.359 161 L HA 0.945 5.280 4.340 -0.010 0.000 0.256 161 L C -0.984 175.969 176.870 0.140 0.000 1.026 161 L CA -0.523 54.388 54.840 0.117 0.000 0.828 161 L CB 1.993 44.093 42.059 0.069 0.000 1.406 161 L HN 0.718 nan 8.230 nan 0.000 0.413 162 E N 0.896 121.192 120.200 0.161 0.000 2.288 162 E HA 0.689 5.034 4.350 -0.010 0.000 0.268 162 E C -1.409 175.305 176.600 0.190 0.000 0.885 162 E CA -0.856 55.654 56.400 0.182 0.000 0.767 162 E CB 2.552 32.368 29.700 0.193 0.000 1.220 162 E HN 0.668 nan 8.360 nan 0.000 0.427 163 I N 3.194 123.874 120.570 0.184 0.000 2.306 163 I HA 0.212 4.377 4.170 -0.010 0.000 0.288 163 I C -1.243 174.981 176.117 0.178 0.000 1.036 163 I CA -0.880 60.513 61.300 0.156 0.000 1.221 163 I CB 0.420 38.528 38.000 0.180 0.000 1.385 163 I HN 0.530 nan 8.210 nan 0.000 0.472 164 Y N 6.850 127.213 120.300 0.106 0.000 2.356 164 Y HA 0.300 4.845 4.550 -0.010 0.000 0.334 164 Y C 0.572 176.533 175.900 0.102 0.000 0.958 164 Y CA -0.897 57.274 58.100 0.119 0.000 1.196 164 Y CB 0.651 39.266 38.460 0.258 0.000 1.137 164 Y HN 0.626 nan 8.280 nan 0.000 0.485 165 N N 5.592 124.057 118.700 -0.391 0.000 2.705 165 N HA -0.232 4.502 4.740 -0.010 0.000 0.255 165 N C -0.733 174.720 175.510 -0.095 0.000 1.008 165 N CA 0.712 53.584 53.050 -0.296 0.000 0.742 165 N CB -0.326 37.911 38.487 -0.417 0.000 0.906 165 N HN 0.726 nan 8.380 nan 0.000 0.541 166 E N -2.003 118.164 120.200 -0.054 0.000 2.722 166 E HA -0.220 4.124 4.350 -0.010 0.000 0.265 166 E C -0.416 176.149 176.600 -0.057 0.000 1.081 166 E CA 1.406 57.785 56.400 -0.034 0.000 0.781 166 E CB -0.637 29.041 29.700 -0.036 0.000 1.372 166 E HN 0.598 nan 8.360 nan 0.000 0.423 167 E N -0.421 119.741 120.200 -0.064 0.000 2.312 167 E HA 0.539 4.884 4.350 -0.010 0.000 0.267 167 E C 0.287 176.671 176.600 -0.361 0.000 0.894 167 E CA -0.838 55.425 56.400 -0.227 0.000 0.773 167 E CB 1.551 31.112 29.700 -0.233 0.000 1.241 167 E HN 0.015 nan 8.360 nan 0.000 0.432 168 L N 2.133 123.035 121.223 -0.535 0.000 2.296 168 L HA 0.529 4.863 4.340 -0.010 0.000 0.286 168 L C -0.645 175.832 176.870 -0.656 0.000 1.023 168 L CA -0.584 54.009 54.840 -0.412 0.000 0.812 168 L CB 0.536 42.458 42.059 -0.227 0.000 1.223 168 L HN 0.352 nan 8.230 nan 0.000 0.421 169 F N 0.801 120.778 119.950 0.046 0.000 2.539 169 F HA 0.252 4.774 4.527 -0.010 0.000 0.318 169 F C 0.232 176.052 175.800 0.033 0.000 1.135 169 F CA -0.936 57.083 58.000 0.031 0.000 0.915 169 F CB 1.775 40.786 39.000 0.020 0.000 1.176 169 F HN 0.391 nan 8.300 nan 0.000 0.440 170 D N 3.427 123.946 120.400 0.197 0.000 2.390 170 D HA 0.130 4.765 4.640 -0.010 0.000 0.249 170 D C 0.490 176.871 176.300 0.133 0.000 1.144 170 D CA 0.391 54.469 54.000 0.130 0.000 0.880 170 D CB 1.168 42.026 40.800 0.096 0.000 1.182 170 D HN 0.594 nan 8.370 nan 0.000 0.451 171 L N 3.348 124.644 121.223 0.122 0.000 2.585 171 L HA 0.112 4.446 4.340 -0.010 0.000 0.226 171 L C 1.665 178.596 176.870 0.101 0.000 1.113 171 L CA 0.074 54.979 54.840 0.109 0.000 0.876 171 L CB 0.231 42.363 42.059 0.122 0.000 1.072 171 L HN 0.394 nan 8.230 nan 0.000 0.468 172 L N -1.203 120.081 121.223 0.102 0.000 2.664 172 L HA 0.140 4.475 4.340 -0.010 0.000 0.233 172 L C 0.831 177.747 176.870 0.076 0.000 1.113 172 L CA -0.178 54.720 54.840 0.097 0.000 0.896 172 L CB -0.080 42.044 42.059 0.108 0.000 1.163 172 L HN 0.197 nan 8.230 nan 0.000 0.497 173 N N 2.903 121.645 118.700 0.070 0.000 2.440 173 N HA 0.002 4.736 4.740 -0.010 0.000 0.265 173 N C -1.477 174.064 175.510 0.051 0.000 1.239 173 N CA -0.674 52.411 53.050 0.058 0.000 0.909 173 N CB 1.368 39.891 38.487 0.060 0.000 1.066 173 N HN 0.043 nan 8.380 nan 0.000 0.474 174 P HA -0.026 nan 4.420 nan 0.000 0.240 174 P C 0.549 177.868 177.300 0.032 0.000 1.190 174 P CA 0.049 63.173 63.100 0.040 0.000 0.781 174 P CB 0.276 32.001 31.700 0.042 0.000 0.931 175 S N 0.070 115.789 115.700 0.032 0.000 2.560 175 S HA 0.004 4.469 4.470 -0.010 0.000 0.276 175 S C 1.489 176.101 174.600 0.020 0.000 1.350 175 S CA 0.154 58.370 58.200 0.026 0.000 1.024 175 S CB 0.251 63.468 63.200 0.029 0.000 0.864 175 S HN 0.103 nan 8.310 nan 0.000 0.536 176 S N 1.518 117.227 115.700 0.015 0.000 2.501 176 S HA 0.078 4.543 4.470 -0.010 0.000 0.220 176 S C 0.167 174.770 174.600 0.005 0.000 0.997 176 S CA -0.107 58.098 58.200 0.009 0.000 0.919 176 S CB -0.415 62.789 63.200 0.007 0.000 0.778 176 S HN 0.799 nan 8.310 nan 0.000 0.523 177 D N 2.261 122.668 120.400 0.011 0.000 2.400 177 D HA 0.096 4.731 4.640 -0.010 0.000 0.238 177 D C 0.557 176.860 176.300 0.005 0.000 1.157 177 D CA 0.163 54.169 54.000 0.010 0.000 0.889 177 D CB 0.952 41.763 40.800 0.019 0.000 1.199 177 D HN 0.282 nan 8.370 nan 0.000 0.436 178 V N -0.252 119.660 119.914 -0.002 0.000 2.872 178 V HA 0.106 4.221 4.120 -0.010 0.000 0.307 178 V C 0.307 176.404 176.094 0.006 0.000 1.072 178 V CA -0.419 61.869 62.300 -0.020 0.000 1.148 178 V CB 0.689 32.495 31.823 -0.028 0.000 0.954 178 V HN 0.395 nan 8.190 nan 0.000 0.490 179 S N 3.937 119.631 115.700 -0.010 0.000 2.549 179 S HA 0.278 4.743 4.470 -0.010 0.000 0.279 179 S C -0.009 174.706 174.600 0.191 0.000 1.321 179 S CA -0.457 57.791 58.200 0.081 0.000 1.054 179 S CB 0.172 63.421 63.200 0.082 0.000 0.899 179 S HN 0.912 nan 8.310 nan 0.000 0.497 180 E N 1.586 121.923 120.200 0.227 0.000 2.250 180 E HA 0.275 4.619 4.350 -0.010 0.000 0.269 180 E C -0.460 176.289 176.600 0.247 0.000 1.018 180 E CA -0.818 55.720 56.400 0.231 0.000 0.873 180 E CB 0.991 30.762 29.700 0.119 0.000 1.134 180 E HN 0.424 nan 8.360 nan 0.000 0.403 181 R N 1.581 122.162 120.500 0.135 0.000 2.404 181 R HA 0.128 4.462 4.340 -0.010 0.000 0.315 181 R C -0.199 176.010 176.300 -0.152 0.000 1.032 181 R CA -0.049 55.934 56.100 -0.195 0.000 0.992 181 R CB 0.045 30.259 30.300 -0.142 0.000 0.959 181 R HN 0.266 nan 8.270 nan 0.000 0.428 182 L N 3.386 124.480 121.223 -0.216 0.000 2.397 182 L HA 0.120 4.455 4.340 -0.010 0.000 0.271 182 L C 0.575 177.333 176.870 -0.186 0.000 1.148 182 L CA -0.397 54.361 54.840 -0.136 0.000 0.825 182 L CB 0.660 42.654 42.059 -0.108 0.000 1.117 182 L HN 0.367 nan 8.230 nan 0.000 0.456 183 Q N 2.997 122.686 119.800 -0.185 0.000 2.222 183 Q HA 0.471 4.806 4.340 -0.010 0.000 0.252 183 Q C -0.633 175.046 176.000 -0.534 0.000 0.926 183 Q CA -0.259 55.327 55.803 -0.363 0.000 0.899 183 Q CB 2.435 30.961 28.738 -0.353 0.000 1.250 183 Q HN 0.561 nan 8.270 nan 0.000 0.441 184 M N 2.483 121.682 119.600 -0.668 0.000 2.364 184 M HA 0.590 5.065 4.480 -0.010 0.000 0.334 184 M C -1.690 174.152 176.300 -0.764 0.000 1.107 184 M CA -0.274 54.703 55.300 -0.539 0.000 0.988 184 M CB 0.977 33.411 32.600 -0.277 0.000 1.673 184 M HN 0.513 nan 8.290 nan 0.000 0.441 185 F N 1.007 120.944 119.950 -0.022 0.000 2.603 185 F HA 0.448 4.969 4.527 -0.009 0.000 0.317 185 F C -0.208 175.579 175.800 -0.022 0.000 1.066 185 F CA -1.081 56.907 58.000 -0.019 0.000 0.941 185 F CB 1.390 40.380 39.000 -0.015 0.000 1.291 185 F HN 0.466 nan 8.300 nan 0.000 0.472 186 D N 0.763 121.273 120.400 0.184 0.000 2.399 186 D HA -0.018 4.616 4.640 -0.010 0.000 0.241 186 D C -0.564 175.783 176.300 0.079 0.000 1.133 186 D CA 0.166 54.216 54.000 0.084 0.000 0.890 186 D CB 0.781 41.615 40.800 0.056 0.000 1.201 186 D HN 0.399 nan 8.370 nan 0.000 0.432 187 D N 1.443 121.867 120.400 0.040 0.000 2.358 187 D HA 0.053 4.687 4.640 -0.010 0.000 0.258 187 D C -1.634 174.677 176.300 0.017 0.000 1.223 187 D CA -1.756 52.263 54.000 0.031 0.000 0.886 187 D CB 1.447 42.255 40.800 0.014 0.000 1.120 187 D HN -0.032 nan 8.370 nan 0.000 0.482 188 P HA -0.139 nan 4.420 nan 0.000 0.214 188 P C 0.747 178.046 177.300 -0.002 0.000 1.163 188 P CA 1.289 64.389 63.100 -0.001 0.000 0.889 188 P CB 0.072 31.764 31.700 -0.012 0.000 0.790 189 R N -0.471 120.029 120.500 -0.000 0.000 2.788 189 R HA 0.203 4.537 4.340 -0.010 0.000 0.264 189 R C -0.466 175.832 176.300 -0.003 0.000 1.267 189 R CA 0.175 56.274 56.100 -0.001 0.000 1.213 189 R CB -1.087 29.213 30.300 0.001 0.000 1.256 189 R HN 0.106 nan 8.270 nan 0.000 0.556 190 N N 1.123 119.821 118.700 -0.003 0.000 4.101 190 N HA -0.033 4.701 4.740 -0.010 0.000 0.182 190 N C -0.234 175.271 175.510 -0.009 0.000 1.306 190 N CA -0.401 52.645 53.050 -0.008 0.000 0.883 190 N CB 0.904 39.385 38.487 -0.010 0.000 1.686 190 N HN 0.254 nan 8.380 nan 0.000 0.801 191 K N 1.002 121.396 120.400 -0.010 0.000 2.574 191 K HA 0.047 4.361 4.320 -0.010 0.000 0.193 191 K C 0.082 176.666 176.600 -0.026 0.000 1.035 191 K CA 0.595 56.875 56.287 -0.012 0.000 0.982 191 K CB 0.172 32.668 32.500 -0.007 0.000 0.795 191 K HN 0.322 nan 8.250 nan 0.000 0.491 192 R N 1.054 121.536 120.500 -0.030 0.000 3.194 192 R HA 0.269 4.603 4.340 -0.010 0.000 0.306 192 R C -0.580 175.690 176.300 -0.049 0.000 1.347 192 R CA -0.297 55.775 56.100 -0.046 0.000 1.540 192 R CB 1.404 31.682 30.300 -0.037 0.000 1.352 192 R HN 0.416 nan 8.270 nan 0.000 0.621 193 G N -0.332 108.438 108.800 -0.051 0.000 2.313 193 G HA2 0.270 4.224 3.960 -0.010 0.000 0.296 193 G HA3 0.270 4.224 3.960 -0.010 0.000 0.296 193 G C -1.399 173.483 174.900 -0.031 0.000 1.356 193 G CA -0.442 44.631 45.100 -0.045 0.000 0.833 193 G HN 0.133 nan 8.290 nan 0.000 0.552 194 V N -2.365 117.535 119.914 -0.024 0.000 3.141 194 V HA 0.905 5.019 4.120 -0.010 0.000 0.312 194 V C -0.407 175.693 176.094 0.010 0.000 1.157 194 V CA -1.306 60.990 62.300 -0.007 0.000 1.041 194 V CB 1.988 33.791 31.823 -0.032 0.000 1.071 194 V HN 0.888 nan 8.190 nan 0.000 0.441 195 I N 2.348 122.942 120.570 0.040 0.000 2.466 195 I HA 0.453 4.617 4.170 -0.010 0.000 0.289 195 I C -1.152 174.990 176.117 0.041 0.000 1.026 195 I CA -0.608 60.727 61.300 0.059 0.000 1.078 195 I CB 2.105 40.173 38.000 0.112 0.000 1.249 195 I HN 0.451 nan 8.210 nan 0.000 0.429 196 I N 6.355 126.933 120.570 0.013 0.000 2.307 196 I HA 0.222 4.386 4.170 -0.010 0.000 0.287 196 I C 0.383 176.515 176.117 0.024 0.000 1.054 196 I CA -0.539 60.748 61.300 -0.021 0.000 1.218 196 I CB 0.678 38.658 38.000 -0.033 0.000 1.398 196 I HN 0.574 nan 8.210 nan 0.000 0.475 197 K N 4.615 125.052 120.400 0.060 0.000 2.416 197 K HA 0.305 4.620 4.320 -0.010 0.000 0.283 197 K C 1.149 177.785 176.600 0.060 0.000 1.037 197 K CA 0.972 57.325 56.287 0.109 0.000 0.995 197 K CB 0.440 33.082 32.500 0.236 0.000 0.938 197 K HN 0.888 nan 8.250 nan 0.000 0.475 198 G N 3.130 111.963 108.800 0.055 0.000 2.217 198 G HA2 -0.269 3.686 3.960 -0.010 0.000 0.246 198 G HA3 -0.269 3.686 3.960 -0.010 0.000 0.246 198 G C -0.118 174.803 174.900 0.036 0.000 0.990 198 G CA 0.115 45.242 45.100 0.044 0.000 0.627 198 G HN 0.601 nan 8.290 nan 0.000 0.522 199 L N 2.324 123.564 121.223 0.028 0.000 2.499 199 L HA 0.430 4.764 4.340 -0.010 0.000 0.273 199 L C 0.588 177.473 176.870 0.025 0.000 1.195 199 L CA -0.149 54.705 54.840 0.024 0.000 0.882 199 L CB 0.392 42.458 42.059 0.011 0.000 1.133 199 L HN 0.234 nan 8.230 nan 0.000 0.483 200 E N 5.206 125.425 120.200 0.031 0.000 2.324 200 E HA 0.098 4.442 4.350 -0.010 0.000 0.271 200 E C -0.713 175.897 176.600 0.016 0.000 1.028 200 E CA 0.177 56.594 56.400 0.029 0.000 0.890 200 E CB 0.547 30.272 29.700 0.041 0.000 1.004 200 E HN 0.564 nan 8.360 nan 0.000 0.431 201 E N 3.596 123.802 120.200 0.010 0.000 2.255 201 E HA 0.284 4.628 4.350 -0.010 0.000 0.245 201 E C -0.318 176.284 176.600 0.003 0.000 0.909 201 E CA -0.296 56.101 56.400 -0.004 0.000 0.747 201 E CB 0.969 30.666 29.700 -0.005 0.000 1.215 201 E HN 0.361 nan 8.360 nan 0.000 0.424 202 I N 2.381 122.957 120.570 0.010 0.000 2.352 202 I HA 0.093 4.258 4.170 -0.010 0.000 0.290 202 I C 0.614 176.734 176.117 0.006 0.000 1.036 202 I CA -0.247 61.066 61.300 0.022 0.000 1.336 202 I CB 0.873 38.903 38.000 0.049 0.000 1.407 202 I HN 0.233 nan 8.210 nan 0.000 0.497 203 T N 6.733 121.279 114.554 -0.015 0.000 2.888 203 T HA 0.292 4.636 4.350 -0.010 0.000 0.301 203 T C 0.050 174.673 174.700 -0.129 0.000 1.001 203 T CA -0.336 61.717 62.100 -0.078 0.000 1.147 203 T CB 0.641 69.450 68.868 -0.099 0.000 0.931 203 T HN 0.467 nan 8.240 nan 0.000 0.541 204 V N 1.551 121.385 119.914 -0.134 0.000 2.735 204 V HA 0.527 4.641 4.120 -0.010 0.000 0.310 204 V C -0.202 175.803 176.094 -0.149 0.000 1.061 204 V CA -0.839 61.419 62.300 -0.070 0.000 0.913 204 V CB 1.729 33.640 31.823 0.147 0.000 1.005 204 V HN 0.889 nan 8.190 nan 0.000 0.428 205 H N 2.358 121.470 119.070 0.069 0.000 2.648 205 H HA 0.377 4.927 4.556 -0.010 0.000 0.265 205 H C 0.359 175.448 175.328 -0.399 0.000 0.961 205 H CA 0.631 56.676 56.048 -0.005 0.000 1.185 205 H CB 0.384 30.123 29.762 -0.037 0.000 1.449 205 H HN 0.946 nan 8.280 nan 0.000 0.523 206 N N -1.391 116.898 118.700 -0.684 0.000 3.227 206 N HA 0.028 4.762 4.740 -0.010 0.000 0.241 206 N C 0.323 175.281 175.510 -0.920 0.000 1.480 206 N CA -0.847 51.440 53.050 -1.272 0.000 0.886 206 N CB 1.154 39.327 38.487 -0.523 0.000 1.406 206 N HN 0.006 nan 8.380 nan 0.000 0.514 207 K N -0.589 119.385 120.400 -0.710 0.000 2.103 207 K HA -0.153 4.161 4.320 -0.010 0.000 0.207 207 K C -0.012 176.265 176.600 -0.538 0.000 1.048 207 K CA 2.136 58.103 56.287 -0.534 0.000 0.930 207 K CB -0.473 31.695 32.500 -0.553 0.000 0.716 207 K HN 0.524 nan 8.250 nan 0.000 0.444 208 D N 1.315 121.541 120.400 -0.291 0.000 2.123 208 D HA -0.146 4.488 4.640 -0.010 0.000 0.196 208 D C 1.805 178.108 176.300 0.004 0.000 0.992 208 D CA 1.522 55.478 54.000 -0.075 0.000 0.833 208 D CB -0.010 40.771 40.800 -0.031 0.000 0.954 208 D HN 0.405 nan 8.370 nan 0.000 0.455 209 E N 0.057 120.235 120.200 -0.037 0.000 2.077 209 E HA -0.141 4.204 4.350 -0.010 0.000 0.193 209 E C 2.189 178.843 176.600 0.090 0.000 0.989 209 E CA 0.821 57.244 56.400 0.039 0.000 0.800 209 E CB 0.139 29.863 29.700 0.041 0.000 0.746 209 E HN 0.145 nan 8.360 nan 0.000 0.452 210 V N 0.535 120.489 119.914 0.067 0.000 2.358 210 V HA -0.242 3.873 4.120 -0.010 0.000 0.246 210 V C 2.029 178.279 176.094 0.260 0.000 1.047 210 V CA 1.456 63.856 62.300 0.166 0.000 1.035 210 V CB -0.727 31.213 31.823 0.195 0.000 0.658 210 V HN 0.248 nan 8.190 nan 0.000 0.452 211 Y N 0.820 121.185 120.300 0.109 0.000 2.207 211 Y HA -0.244 4.300 4.550 -0.009 0.000 0.287 211 Y C 2.757 178.818 175.900 0.268 0.000 1.156 211 Y CA 1.466 59.676 58.100 0.183 0.000 1.182 211 Y CB -0.959 37.661 38.460 0.267 0.000 0.979 211 Y HN 0.352 nan 8.280 nan 0.000 0.521 212 Q N 0.100 120.104 119.800 0.340 0.000 2.050 212 Q HA -0.172 4.162 4.340 -0.010 0.000 0.202 212 Q C 2.232 178.352 176.000 0.200 0.000 0.980 212 Q CA 1.770 57.709 55.803 0.227 0.000 0.840 212 Q CB -0.255 28.575 28.738 0.154 0.000 0.898 212 Q HN 0.482 nan 8.270 nan 0.000 0.424 213 I N 0.487 121.177 120.570 0.200 0.000 2.202 213 I HA -0.282 3.882 4.170 -0.010 0.000 0.242 213 I C 2.367 178.607 176.117 0.204 0.000 1.091 213 I CA 0.563 61.973 61.300 0.183 0.000 1.368 213 I CB -0.257 37.854 38.000 0.184 0.000 1.058 213 I HN 0.286 nan 8.210 nan 0.000 0.410 214 L N 1.463 122.828 121.223 0.237 0.000 2.017 214 L HA -0.248 4.087 4.340 -0.010 0.000 0.208 214 L C 2.619 179.614 176.870 0.209 0.000 1.073 214 L CA 2.174 57.123 54.840 0.181 0.000 0.745 214 L CB -0.773 41.324 42.059 0.063 0.000 0.894 214 L HN 0.424 nan 8.230 nan 0.000 0.432 215 E N -0.834 119.551 120.200 0.308 0.000 2.150 215 E HA -0.259 4.086 4.350 -0.010 0.000 0.193 215 E C 2.009 178.669 176.600 0.101 0.000 0.985 215 E CA 1.314 57.841 56.400 0.212 0.000 0.814 215 E CB -0.377 29.372 29.700 0.082 0.000 0.752 215 E HN 0.535 nan 8.360 nan 0.000 0.466 216 K N 0.505 120.969 120.400 0.106 0.000 2.103 216 K HA -0.010 4.304 4.320 -0.010 0.000 0.204 216 K C 2.265 178.911 176.600 0.077 0.000 1.052 216 K CA 0.998 57.329 56.287 0.072 0.000 0.945 216 K CB -0.156 32.388 32.500 0.074 0.000 0.722 216 K HN 0.296 nan 8.250 nan 0.000 0.443 217 G N 1.197 110.062 108.800 0.108 0.000 2.414 217 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.215 217 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.215 217 G C 1.615 176.572 174.900 0.095 0.000 1.188 217 G CA 0.868 46.036 45.100 0.113 0.000 0.783 217 G HN 0.331 nan 8.290 nan 0.000 0.537 218 A N 1.024 123.897 122.820 0.088 0.000 1.969 218 A HA 0.327 4.641 4.320 -0.010 0.000 0.218 218 A C 2.742 180.356 177.584 0.049 0.000 1.169 218 A CA 2.020 54.098 52.037 0.067 0.000 0.635 218 A CB -0.598 18.439 19.000 0.061 0.000 0.810 218 A HN 0.742 nan 8.150 nan 0.000 0.445 219 A N 0.910 123.754 122.820 0.040 0.000 1.933 219 A HA -0.146 4.168 4.320 -0.010 0.000 0.218 219 A C 1.965 179.558 177.584 0.015 0.000 1.175 219 A CA 1.821 53.867 52.037 0.016 0.000 0.628 219 A CB -0.415 18.588 19.000 0.004 0.000 0.814 219 A HN 0.697 nan 8.150 nan 0.000 0.444 220 K N -1.105 119.308 120.400 0.021 0.000 2.404 220 K HA 0.131 4.445 4.320 -0.010 0.000 0.194 220 K C 0.946 177.547 176.600 0.001 0.000 1.023 220 K CA -0.428 55.860 56.287 0.003 0.000 1.094 220 K CB 0.138 32.638 32.500 -0.001 0.000 0.841 220 K HN 0.124 nan 8.250 nan 0.000 0.523 221 R N 2.747 123.264 120.500 0.029 0.000 2.480 221 R HA 0.007 4.341 4.340 -0.010 0.000 0.303 221 R C -0.886 175.425 176.300 0.019 0.000 0.985 221 R CA 0.587 56.712 56.100 0.042 0.000 1.051 221 R CB -0.081 30.260 30.300 0.069 0.000 0.935 221 R HN 0.169 nan 8.270 nan 0.000 0.410 222 T N 4.666 119.214 114.554 -0.010 0.000 2.778 222 T HA 0.016 4.360 4.350 -0.010 0.000 0.282 222 T C -0.101 174.617 174.700 0.031 0.000 0.983 222 T CA 0.724 62.802 62.100 -0.037 0.000 1.193 222 T CB 0.064 68.863 68.868 -0.115 0.000 0.938 222 T HN 0.471 nan 8.240 nan 0.000 0.523 223 T N 2.585 117.157 114.554 0.029 0.000 2.886 223 T HA 0.725 5.069 4.350 -0.010 0.000 0.292 223 T C -0.412 174.316 174.700 0.047 0.000 1.012 223 T CA -0.713 61.423 62.100 0.060 0.000 0.982 223 T CB 1.873 70.793 68.868 0.086 0.000 1.018 223 T HN 0.786 nan 8.240 nan 0.000 0.451 224 A N 1.651 124.495 122.820 0.040 0.000 2.593 224 A HA 0.955 5.269 4.320 -0.010 0.000 0.290 224 A C -0.953 176.617 177.584 -0.024 0.000 1.126 224 A CA -0.919 51.126 52.037 0.013 0.000 0.695 224 A CB 1.115 20.126 19.000 0.019 0.000 1.290 224 A HN 1.103 nan 8.150 nan 0.000 0.414 225 A N 0.338 123.126 122.820 -0.054 0.000 2.310 225 A HA 0.794 5.108 4.320 -0.010 0.000 0.299 225 A C 0.340 177.878 177.584 -0.077 0.000 1.147 225 A CA 0.388 52.361 52.037 -0.108 0.000 0.818 225 A CB 0.120 19.042 19.000 -0.129 0.000 1.096 225 A HN 2.184 nan 8.150 nan 0.000 0.495 226 T N -0.343 114.157 114.554 -0.090 0.000 2.883 226 T HA 0.479 4.823 4.350 -0.010 0.000 0.301 226 T C 0.716 175.372 174.700 -0.074 0.000 1.158 226 T CA -0.710 61.352 62.100 -0.063 0.000 1.007 226 T CB 0.555 69.396 68.868 -0.045 0.000 1.186 226 T HN 0.368 nan 8.240 nan 0.000 0.499 227 L N 0.826 122.016 121.223 -0.055 0.000 2.261 227 L HA -0.079 4.255 4.340 -0.010 0.000 0.216 227 L C 2.452 179.292 176.870 -0.051 0.000 1.114 227 L CA 1.042 55.851 54.840 -0.051 0.000 0.777 227 L CB -0.540 41.497 42.059 -0.036 0.000 0.910 227 L HN 0.623 nan 8.230 nan 0.000 0.440 228 M N -1.379 118.191 119.600 -0.049 0.000 2.394 228 M HA 0.078 4.553 4.480 -0.010 0.000 0.266 228 M C 0.405 176.674 176.300 -0.052 0.000 1.098 228 M CA 0.750 56.024 55.300 -0.044 0.000 1.149 228 M CB -0.605 31.973 32.600 -0.037 0.000 1.369 228 M HN 0.151 nan 8.290 nan 0.000 0.450 229 N N -0.153 118.504 118.700 -0.071 0.000 2.542 229 N HA 0.388 5.123 4.740 -0.010 0.000 0.288 229 N C -0.102 175.296 175.510 -0.188 0.000 1.115 229 N CA 0.129 53.125 53.050 -0.089 0.000 0.924 229 N CB 1.399 39.867 38.487 -0.031 0.000 1.526 229 N HN -0.005 nan 8.380 nan 0.000 0.515 230 A N 2.759 125.356 122.820 -0.372 0.000 2.067 230 A HA -0.040 4.274 4.320 -0.010 0.000 0.219 230 A C -0.051 177.025 177.584 -0.847 0.000 1.158 230 A CA 1.250 52.886 52.037 -0.669 0.000 0.661 230 A CB -0.354 18.074 19.000 -0.954 0.000 0.801 230 A HN 0.607 nan 8.150 nan 0.000 0.452 231 Y N -0.302 120.003 120.300 0.009 0.000 2.617 231 Y HA 0.419 4.963 4.550 -0.010 0.000 0.328 231 Y C 0.763 176.675 175.900 0.021 0.000 0.946 231 Y CA -0.990 57.119 58.100 0.015 0.000 1.241 231 Y CB -0.262 38.211 38.460 0.021 0.000 1.226 231 Y HN 0.100 nan 8.280 nan 0.000 0.582 232 S N 0.812 116.539 115.700 0.046 0.000 2.531 232 S HA 0.247 4.712 4.470 -0.010 0.000 0.279 232 S C 0.447 175.084 174.600 0.062 0.000 1.305 232 S CA -0.288 57.939 58.200 0.045 0.000 1.058 232 S CB 0.403 63.605 63.200 0.004 0.000 0.899 232 S HN 0.377 nan 8.310 nan 0.000 0.493 233 S N 4.588 120.327 115.700 0.066 0.000 2.505 233 S HA 0.251 4.715 4.470 -0.010 0.000 0.276 233 S C 0.943 175.571 174.600 0.046 0.000 1.274 233 S CA -0.628 57.612 58.200 0.067 0.000 1.053 233 S CB 0.443 63.688 63.200 0.075 0.000 0.919 233 S HN 0.612 nan 8.310 nan 0.000 0.490 234 R N 1.671 122.216 120.500 0.075 0.000 2.388 234 R HA 0.185 4.519 4.340 -0.010 0.000 0.247 234 R C 0.174 176.545 176.300 0.118 0.000 0.931 234 R CA -0.005 56.157 56.100 0.103 0.000 1.082 234 R CB -0.418 30.004 30.300 0.204 0.000 1.135 234 R HN 0.738 nan 8.270 nan 0.000 0.525 235 S N -1.027 114.698 115.700 0.041 0.000 2.615 235 S HA 0.375 4.839 4.470 -0.010 0.000 0.269 235 S C -0.984 173.567 174.600 -0.083 0.000 1.161 235 S CA -1.019 57.170 58.200 -0.019 0.000 0.817 235 S CB 1.748 65.067 63.200 0.198 0.000 1.131 235 S HN 0.150 nan 8.310 nan 0.000 0.467 236 H N 0.967 120.096 119.070 0.099 0.000 2.562 236 H HA 0.602 5.152 4.556 -0.010 0.000 0.314 236 H C -0.216 175.166 175.328 0.090 0.000 1.079 236 H CA -0.194 55.897 56.048 0.072 0.000 1.349 236 H CB 1.489 31.269 29.762 0.031 0.000 1.432 236 H HN 0.621 nan 8.280 nan 0.000 0.479 237 S N 2.689 118.515 115.700 0.210 0.000 2.480 237 S HA 0.394 4.858 4.470 -0.010 0.000 0.286 237 S C -0.371 174.332 174.600 0.172 0.000 1.180 237 S CA -0.695 57.610 58.200 0.176 0.000 1.075 237 S CB 0.252 63.545 63.200 0.155 0.000 0.996 237 S HN 0.363 nan 8.310 nan 0.000 0.487 238 V N 6.421 126.434 119.914 0.165 0.000 2.380 238 V HA 0.416 4.531 4.120 -0.010 0.000 0.286 238 V C -0.847 175.356 176.094 0.181 0.000 1.015 238 V CA -0.684 61.703 62.300 0.146 0.000 0.834 238 V CB 0.729 32.600 31.823 0.081 0.000 1.009 238 V HN 0.867 nan 8.190 nan 0.000 0.428 239 F N 3.979 123.962 119.950 0.055 0.000 2.385 239 F HA 0.654 5.175 4.527 -0.009 0.000 0.360 239 F C 0.438 176.260 175.800 0.037 0.000 1.122 239 F CA 0.158 58.187 58.000 0.048 0.000 1.090 239 F CB 1.249 40.278 39.000 0.048 0.000 1.150 239 F HN 0.424 nan 8.300 nan 0.000 0.472 240 S N 4.929 120.325 115.700 -0.505 0.000 2.473 240 S HA 0.644 5.109 4.470 -0.010 0.000 0.307 240 S C -0.946 173.366 174.600 -0.480 0.000 1.094 240 S CA -0.736 57.252 58.200 -0.353 0.000 1.070 240 S CB 1.808 64.902 63.200 -0.177 0.000 1.019 240 S HN 0.404 nan 8.310 nan 0.000 0.480 241 V N 3.334 123.078 119.914 -0.283 0.000 2.378 241 V HA 0.449 4.564 4.120 -0.010 0.000 0.288 241 V C -0.063 175.961 176.094 -0.117 0.000 1.016 241 V CA -0.510 61.669 62.300 -0.202 0.000 0.840 241 V CB 1.564 33.325 31.823 -0.104 0.000 0.994 241 V HN 0.889 nan 8.190 nan 0.000 0.431 242 T N 6.690 121.192 114.554 -0.087 0.000 2.771 242 T HA 0.666 5.011 4.350 -0.010 0.000 0.281 242 T C -0.254 174.440 174.700 -0.011 0.000 0.982 242 T CA -0.101 61.970 62.100 -0.048 0.000 0.978 242 T CB 0.828 69.692 68.868 -0.007 0.000 0.930 242 T HN 0.413 nan 8.240 nan 0.000 0.447 243 I N 3.396 123.937 120.570 -0.048 0.000 2.382 243 I HA 0.296 4.461 4.170 -0.010 0.000 0.286 243 I C -0.396 175.705 176.117 -0.025 0.000 1.002 243 I CA -0.847 60.447 61.300 -0.011 0.000 1.135 243 I CB 1.132 39.084 38.000 -0.080 0.000 1.288 243 I HN 0.592 nan 8.210 nan 0.000 0.448 244 H N 6.844 125.931 119.070 0.027 0.000 2.604 244 H HA 0.541 5.092 4.556 -0.010 0.000 0.306 244 H C -0.540 174.830 175.328 0.070 0.000 1.075 244 H CA 0.139 56.207 56.048 0.032 0.000 1.357 244 H CB 0.963 30.742 29.762 0.029 0.000 1.426 244 H HN 0.426 nan 8.280 nan 0.000 0.470 245 M N 3.109 122.773 119.600 0.108 0.000 2.326 245 M HA 0.346 4.820 4.480 -0.010 0.000 0.306 245 M C -0.609 175.739 176.300 0.080 0.000 1.054 245 M CA -0.681 54.685 55.300 0.110 0.000 0.922 245 M CB 2.207 34.839 32.600 0.053 0.000 1.632 245 M HN 0.344 nan 8.290 nan 0.000 0.436 246 K N 4.016 124.469 120.400 0.088 0.000 2.541 246 K HA 0.442 4.756 4.320 -0.010 0.000 0.250 246 K C -1.651 174.980 176.600 0.052 0.000 0.950 246 K CA -0.155 56.167 56.287 0.058 0.000 0.805 246 K CB 2.040 34.572 32.500 0.054 0.000 1.166 246 K HN 0.927 nan 8.250 nan 0.000 0.430 247 E N 1.719 121.941 120.200 0.035 0.000 2.392 247 E HA 0.475 4.819 4.350 -0.010 0.000 0.269 247 E C -1.296 175.316 176.600 0.020 0.000 0.924 247 E CA -0.865 55.554 56.400 0.032 0.000 0.784 247 E CB 1.913 31.632 29.700 0.032 0.000 1.292 247 E HN 0.239 nan 8.360 nan 0.000 0.447 248 T N 1.726 116.291 114.554 0.018 0.000 2.809 248 T HA 0.325 4.669 4.350 -0.010 0.000 0.284 248 T C -0.159 174.547 174.700 0.011 0.000 0.992 248 T CA -0.597 61.510 62.100 0.012 0.000 0.957 248 T CB 1.215 70.090 68.868 0.011 0.000 0.942 248 T HN 0.640 nan 8.240 nan 0.000 0.439 249 T N 0.595 115.154 114.554 0.007 0.000 2.766 249 T HA 0.262 4.606 4.350 -0.010 0.000 0.295 249 T C 1.465 176.169 174.700 0.006 0.000 1.024 249 T CA -0.633 61.470 62.100 0.006 0.000 1.018 249 T CB 0.341 69.210 68.868 0.003 0.000 1.002 249 T HN 0.310 nan 8.240 nan 0.000 0.532 250 I N 0.291 120.864 120.570 0.006 0.000 2.850 250 I HA -0.026 4.138 4.170 -0.010 0.000 0.266 250 I C 0.921 177.040 176.117 0.004 0.000 1.257 250 I CA 1.186 62.489 61.300 0.005 0.000 1.465 250 I CB -0.491 37.513 38.000 0.005 0.000 1.091 250 I HN 0.570 nan 8.210 nan 0.000 0.467 251 D N 0.598 121.000 120.400 0.003 0.000 2.358 251 D HA 0.243 4.878 4.640 -0.010 0.000 0.224 251 D C 1.681 177.982 176.300 0.002 0.000 1.123 251 D CA 0.797 54.798 54.000 0.002 0.000 0.833 251 D CB -0.051 40.749 40.800 0.001 0.000 0.946 251 D HN 0.374 nan 8.370 nan 0.000 0.505 252 G N 1.710 110.512 108.800 0.003 0.000 2.166 252 G HA2 -0.340 3.614 3.960 -0.010 0.000 0.260 252 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.260 252 G C 0.271 175.172 174.900 0.002 0.000 0.986 252 G CA 0.362 45.463 45.100 0.003 0.000 0.683 252 G HN 0.441 nan 8.290 nan 0.000 0.527 253 E N 0.596 120.797 120.200 0.001 0.000 2.229 253 E HA 0.413 4.757 4.350 -0.010 0.000 0.283 253 E C 0.071 176.672 176.600 0.001 0.000 1.030 253 E CA -0.534 55.866 56.400 0.000 0.000 0.836 253 E CB 0.371 30.070 29.700 -0.002 0.000 1.068 253 E HN 0.408 nan 8.360 nan 0.000 0.401 254 E N 5.592 125.793 120.200 0.002 0.000 2.115 254 E HA 0.229 4.573 4.350 -0.010 0.000 0.282 254 E C -1.143 175.458 176.600 0.002 0.000 0.987 254 E CA -0.765 55.638 56.400 0.004 0.000 0.797 254 E CB 0.466 30.169 29.700 0.006 0.000 1.086 254 E HN 0.428 nan 8.360 nan 0.000 0.397 255 L N 2.189 123.412 121.223 0.001 0.000 2.322 255 L HA 0.638 4.973 4.340 -0.010 0.000 0.281 255 L C -1.055 175.814 176.870 -0.001 0.000 1.014 255 L CA -0.983 53.854 54.840 -0.005 0.000 0.815 255 L CB 1.757 43.808 42.059 -0.013 0.000 1.247 255 L HN 0.119 nan 8.230 nan 0.000 0.421 256 V N 3.466 123.377 119.914 -0.005 0.000 2.378 256 V HA 0.600 4.714 4.120 -0.010 0.000 0.288 256 V C -0.122 175.956 176.094 -0.026 0.000 1.016 256 V CA -0.463 61.837 62.300 0.002 0.000 0.840 256 V CB 1.264 33.097 31.823 0.017 0.000 0.994 256 V HN 0.973 nan 8.190 nan 0.000 0.431 257 K N 5.194 125.571 120.400 -0.039 0.000 2.443 257 K HA 0.849 5.164 4.320 -0.010 0.000 0.251 257 K C -1.466 175.064 176.600 -0.117 0.000 0.972 257 K CA -0.926 55.311 56.287 -0.083 0.000 0.833 257 K CB 2.927 35.370 32.500 -0.095 0.000 1.317 257 K HN 0.429 nan 8.250 nan 0.000 0.441 258 I N 1.176 121.646 120.570 -0.166 0.000 2.466 258 I HA 0.386 4.550 4.170 -0.010 0.000 0.289 258 I C -0.226 175.787 176.117 -0.173 0.000 1.026 258 I CA -0.869 60.283 61.300 -0.247 0.000 1.078 258 I CB 2.207 39.993 38.000 -0.357 0.000 1.249 258 I HN 0.891 nan 8.210 nan 0.000 0.429 259 G N 4.582 113.293 108.800 -0.147 0.000 2.420 259 G HA2 0.676 4.630 3.960 -0.010 0.000 0.331 259 G HA3 0.676 4.630 3.960 -0.010 0.000 0.331 259 G C -1.317 173.531 174.900 -0.088 0.000 1.168 259 G CA -0.497 44.547 45.100 -0.094 0.000 0.936 259 G HN 0.561 nan 8.290 nan 0.000 0.479 260 K N 0.641 121.010 120.400 -0.053 0.000 2.525 260 K HA 0.560 4.875 4.320 -0.010 0.000 0.254 260 K C -2.060 174.525 176.600 -0.026 0.000 0.934 260 K CA -0.808 55.449 56.287 -0.051 0.000 0.802 260 K CB 2.328 34.797 32.500 -0.051 0.000 1.295 260 K HN 0.359 nan 8.250 nan 0.000 0.433 261 L N 3.429 124.634 121.223 -0.030 0.000 2.376 261 L HA 0.489 4.823 4.340 -0.010 0.000 0.275 261 L C -1.712 175.165 176.870 0.011 0.000 0.987 261 L CA -0.144 54.695 54.840 -0.001 0.000 0.828 261 L CB 1.605 43.669 42.059 0.008 0.000 1.249 261 L HN 0.651 nan 8.230 nan 0.000 0.409 262 N N 5.797 124.520 118.700 0.039 0.000 2.444 262 N HA 0.563 5.298 4.740 -0.010 0.000 0.262 262 N C -1.315 174.268 175.510 0.121 0.000 0.974 262 N CA -0.448 52.640 53.050 0.063 0.000 0.933 262 N CB 1.347 39.866 38.487 0.053 0.000 1.137 262 N HN 0.486 nan 8.380 nan 0.000 0.498 263 L N 2.953 124.284 121.223 0.181 0.000 2.277 263 L HA 0.484 4.818 4.340 -0.010 0.000 0.284 263 L C -0.753 176.240 176.870 0.206 0.000 1.028 263 L CA -0.921 54.039 54.840 0.199 0.000 0.835 263 L CB 0.965 43.168 42.059 0.239 0.000 1.215 263 L HN 0.222 nan 8.230 nan 0.000 0.425 264 V N 1.704 121.738 119.914 0.200 0.000 2.417 264 V HA 0.256 4.371 4.120 -0.010 0.000 0.291 264 V C -0.443 175.775 176.094 0.206 0.000 1.024 264 V CA -0.475 61.939 62.300 0.191 0.000 0.861 264 V CB 1.974 33.893 31.823 0.160 0.000 0.985 264 V HN 0.575 nan 8.190 nan 0.000 0.436 265 D N 5.062 125.568 120.400 0.177 0.000 2.473 265 D HA 0.389 5.023 4.640 -0.010 0.000 0.226 265 D C -0.121 176.299 176.300 0.200 0.000 1.089 265 D CA -0.222 53.882 54.000 0.174 0.000 0.883 265 D CB 0.576 41.458 40.800 0.136 0.000 1.029 265 D HN 0.385 nan 8.370 nan 0.000 0.517 266 L N 1.722 123.081 121.223 0.227 0.000 2.464 266 L HA 0.464 4.799 4.340 -0.010 0.000 0.264 266 L C 1.236 178.292 176.870 0.309 0.000 1.199 266 L CA -0.824 54.205 54.840 0.315 0.000 0.818 266 L CB 0.667 42.859 42.059 0.222 0.000 1.102 266 L HN 0.347 nan 8.230 nan 0.000 0.473 267 A N 0.922 123.987 122.820 0.408 0.000 2.296 267 A HA 0.650 4.964 4.320 -0.010 0.000 0.264 267 A C 0.233 177.895 177.584 0.130 0.000 1.097 267 A CA 0.228 52.328 52.037 0.104 0.000 0.811 267 A CB 0.459 19.360 19.000 -0.164 0.000 1.072 267 A HN 0.783 nan 8.150 nan 0.000 0.495 268 G N -0.818 108.006 108.800 0.041 0.000 2.498 268 G HA2 0.484 4.439 3.960 -0.010 0.000 0.312 268 G HA3 0.484 4.439 3.960 -0.010 0.000 0.312 268 G C -0.102 174.775 174.900 -0.037 0.000 1.230 268 G CA 0.050 45.144 45.100 -0.010 0.000 0.968 268 G HN 1.009 nan 8.290 nan 0.000 0.481 269 S N -0.589 115.060 115.700 -0.086 0.000 2.593 269 S HA 0.085 4.549 4.470 -0.010 0.000 0.300 269 S C 0.076 174.643 174.600 -0.055 0.000 1.267 269 S CA 0.432 58.588 58.200 -0.074 0.000 1.065 269 S CB 0.312 63.446 63.200 -0.110 0.000 0.807 269 S HN 0.583 nan 8.310 nan 0.000 0.499 270 E N 3.589 123.765 120.200 -0.040 0.000 2.260 270 E HA 0.193 4.537 4.350 -0.010 0.000 0.266 270 E C -1.245 175.338 176.600 -0.028 0.000 0.887 270 E CA -0.726 55.654 56.400 -0.034 0.000 0.777 270 E CB 0.762 30.444 29.700 -0.031 0.000 1.205 270 E HN 0.652 nan 8.360 nan 0.000 0.414 271 N N 5.876 124.561 118.700 -0.025 0.000 2.437 271 N HA 0.084 4.818 4.740 -0.010 0.000 0.243 271 N C 1.126 176.625 175.510 -0.019 0.000 1.041 271 N CA -0.220 52.818 53.050 -0.019 0.000 0.940 271 N CB 0.665 39.142 38.487 -0.016 0.000 1.133 271 N HN 0.738 nan 8.380 nan 0.000 0.506 272 I N 1.398 121.957 120.570 -0.018 0.000 2.756 272 I HA 0.063 4.227 4.170 -0.010 0.000 0.262 272 I C 1.644 177.752 176.117 -0.015 0.000 1.225 272 I CA 0.836 62.126 61.300 -0.017 0.000 1.472 272 I CB -0.238 37.752 38.000 -0.017 0.000 1.094 272 I HN 0.379 nan 8.210 nan 0.000 0.454 273 G N 1.450 110.243 108.800 -0.012 0.000 2.422 273 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.218 273 G HA3 -0.149 3.805 3.960 -0.010 0.000 0.218 273 G C 1.878 176.771 174.900 -0.011 0.000 1.146 273 G CA 0.450 45.544 45.100 -0.010 0.000 0.769 273 G HN 0.413 nan 8.290 nan 0.000 0.547 274 R N 0.330 120.821 120.500 -0.014 0.000 2.105 274 R HA 0.048 4.382 4.340 -0.010 0.000 0.214 274 R C 2.973 179.261 176.300 -0.020 0.000 1.091 274 R CA 1.108 57.198 56.100 -0.016 0.000 1.007 274 R CB -0.229 30.061 30.300 -0.017 0.000 0.912 274 R HN 0.455 nan 8.270 nan 0.000 0.450 275 S N -0.141 115.545 115.700 -0.022 0.000 2.481 275 S HA 0.000 4.465 4.470 -0.010 0.000 0.231 275 S C 1.597 176.182 174.600 -0.025 0.000 0.996 275 S CA 0.742 58.926 58.200 -0.026 0.000 0.942 275 S CB 0.043 63.227 63.200 -0.027 0.000 0.768 275 S HN 0.511 nan 8.310 nan 0.000 0.520 276 G N 1.225 110.013 108.800 -0.020 0.000 2.180 276 G HA2 -0.182 3.773 3.960 -0.010 0.000 0.263 276 G HA3 -0.182 3.773 3.960 -0.010 0.000 0.263 276 G C 0.302 175.192 174.900 -0.018 0.000 0.989 276 G CA 0.213 45.302 45.100 -0.018 0.000 0.692 276 G HN 1.463 nan 8.290 nan 0.000 0.526 277 A N -0.679 122.130 122.820 -0.018 0.000 2.566 277 A HA 0.522 4.836 4.320 -0.010 0.000 0.245 277 A C 0.709 178.286 177.584 -0.013 0.000 1.056 277 A CA 0.939 52.966 52.037 -0.017 0.000 0.757 277 A CB 0.538 19.528 19.000 -0.018 0.000 0.979 277 A HN 1.205 nan 8.150 nan 0.000 0.508 278 V N 3.112 123.020 119.914 -0.010 0.000 2.881 278 V HA 0.336 4.450 4.120 -0.010 0.000 0.316 278 V C 0.977 177.068 176.094 -0.004 0.000 1.070 278 V CA 0.229 62.525 62.300 -0.007 0.000 0.976 278 V CB 1.613 33.432 31.823 -0.007 0.000 1.038 278 V HN 1.198 nan 8.190 nan 0.000 0.446 279 D N 1.611 122.009 120.400 -0.003 0.000 2.210 279 D HA -0.442 4.193 4.640 -0.010 0.000 0.613 279 D C 1.647 177.948 176.300 0.003 0.000 0.583 279 D CA 2.401 56.401 54.000 -0.000 0.000 1.621 279 D CB -0.544 40.257 40.800 0.003 0.000 0.176 279 D HN 0.600 nan 8.370 nan 0.000 0.189 280 K N 0.001 120.408 120.400 0.013 0.000 2.034 280 K HA -0.235 4.079 4.320 -0.010 0.000 0.214 280 K C 2.462 179.077 176.600 0.024 0.000 1.051 280 K CA 1.741 58.044 56.287 0.028 0.000 0.931 280 K CB -0.000 32.525 32.500 0.042 0.000 0.715 280 K HN 0.146 nan 8.250 nan 0.000 0.446 281 R N -0.136 120.374 120.500 0.016 0.000 2.096 281 R HA -0.084 4.251 4.340 -0.010 0.000 0.235 281 R C 2.226 178.520 176.300 -0.010 0.000 1.127 281 R CA 1.346 57.451 56.100 0.009 0.000 0.968 281 R CB -0.770 29.530 30.300 0.001 0.000 0.861 281 R HN 0.341 nan 8.270 nan 0.000 0.440 282 A N 0.701 123.513 122.820 -0.013 0.000 1.969 282 A HA -0.110 4.205 4.320 -0.010 0.000 0.218 282 A C 2.279 179.844 177.584 -0.032 0.000 1.169 282 A CA 1.051 53.076 52.037 -0.021 0.000 0.635 282 A CB -0.350 18.640 19.000 -0.015 0.000 0.810 282 A HN 0.178 nan 8.150 nan 0.000 0.445 283 R N -0.250 120.231 120.500 -0.032 0.000 2.081 283 R HA -0.134 4.201 4.340 -0.010 0.000 0.235 283 R C 2.074 178.316 176.300 -0.096 0.000 1.131 283 R CA 1.711 57.780 56.100 -0.051 0.000 0.960 283 R CB -0.190 30.087 30.300 -0.038 0.000 0.856 283 R HN 0.707 nan 8.270 nan 0.000 0.436 284 E N -0.239 119.898 120.200 -0.104 0.000 2.051 284 E HA -0.180 4.165 4.350 -0.010 0.000 0.192 284 E C 1.964 178.491 176.600 -0.121 0.000 0.991 284 E CA 1.203 57.503 56.400 -0.166 0.000 0.799 284 E CB -0.142 29.504 29.700 -0.090 0.000 0.748 284 E HN 0.378 nan 8.360 nan 0.000 0.449 285 A N 1.314 124.090 122.820 -0.072 0.000 1.940 285 A HA -0.133 4.181 4.320 -0.010 0.000 0.219 285 A C 2.421 179.973 177.584 -0.054 0.000 1.176 285 A CA 1.783 53.787 52.037 -0.056 0.000 0.631 285 A CB -1.243 17.735 19.000 -0.038 0.000 0.814 285 A HN 0.365 nan 8.150 nan 0.000 0.446 286 G N -0.062 108.705 108.800 -0.055 0.000 2.446 286 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.217 286 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.217 286 G C 1.494 176.362 174.900 -0.052 0.000 1.168 286 G CA 1.003 46.075 45.100 -0.046 0.000 0.771 286 G HN 0.572 nan 8.290 nan 0.000 0.551 287 N N 0.514 119.165 118.700 -0.081 0.000 2.142 287 N HA -0.038 4.696 4.740 -0.010 0.000 0.186 287 N C 2.322 177.799 175.510 -0.056 0.000 1.023 287 N CA 0.915 53.915 53.050 -0.083 0.000 0.852 287 N CB -0.112 38.287 38.487 -0.147 0.000 0.998 287 N HN 0.325 nan 8.380 nan 0.000 0.424 288 I N 1.800 122.320 120.570 -0.083 0.000 2.127 288 I HA -0.273 3.891 4.170 -0.010 0.000 0.241 288 I C 1.840 177.969 176.117 0.021 0.000 1.075 288 I CA 1.032 62.300 61.300 -0.054 0.000 1.334 288 I CB -0.324 37.622 38.000 -0.090 0.000 1.040 288 I HN 0.095 nan 8.210 nan 0.000 0.405 289 N N 0.401 119.096 118.700 -0.008 0.000 2.166 289 N HA -0.238 4.496 4.740 -0.010 0.000 0.186 289 N C 1.842 177.352 175.510 -0.001 0.000 1.019 289 N CA 1.198 54.245 53.050 -0.005 0.000 0.856 289 N CB -0.361 38.115 38.487 -0.018 0.000 0.993 289 N HN 0.348 nan 8.380 nan 0.000 0.426 290 Q N 1.196 120.994 119.800 -0.004 0.000 2.083 290 Q HA -0.028 4.306 4.340 -0.010 0.000 0.198 290 Q C 1.971 177.975 176.000 0.006 0.000 0.969 290 Q CA 1.713 57.513 55.803 -0.005 0.000 0.838 290 Q CB -0.412 28.318 28.738 -0.012 0.000 0.900 290 Q HN 0.427 nan 8.270 nan 0.000 0.436 291 S N -0.354 115.369 115.700 0.038 0.000 2.383 291 S HA -0.106 4.358 4.470 -0.010 0.000 0.227 291 S C 1.977 176.589 174.600 0.020 0.000 1.026 291 S CA 1.191 59.425 58.200 0.057 0.000 0.981 291 S CB -0.629 62.685 63.200 0.191 0.000 0.818 291 S HN 0.432 nan 8.310 nan 0.000 0.472 292 L N 0.753 122.007 121.223 0.051 0.000 2.141 292 L HA 0.079 4.414 4.340 -0.010 0.000 0.209 292 L C 2.644 179.499 176.870 -0.025 0.000 1.094 292 L CA 0.973 55.836 54.840 0.039 0.000 0.763 292 L CB -0.547 41.565 42.059 0.087 0.000 0.908 292 L HN 0.335 nan 8.230 nan 0.000 0.437 293 L N -0.558 120.641 121.223 -0.041 0.000 2.017 293 L HA -0.204 4.130 4.340 -0.010 0.000 0.208 293 L C 2.518 179.347 176.870 -0.068 0.000 1.073 293 L CA 1.611 56.405 54.840 -0.077 0.000 0.745 293 L CB -0.320 41.713 42.059 -0.044 0.000 0.894 293 L HN 0.164 nan 8.230 nan 0.000 0.432 294 T N 0.428 114.956 114.554 -0.044 0.000 2.803 294 T HA -0.213 4.132 4.350 -0.010 0.000 0.269 294 T C 1.710 176.375 174.700 -0.058 0.000 1.052 294 T CA 1.665 63.740 62.100 -0.042 0.000 1.136 294 T CB -0.295 68.554 68.868 -0.031 0.000 0.864 294 T HN 0.279 nan 8.240 nan 0.000 0.467 295 L N 1.364 122.543 121.223 -0.073 0.000 2.056 295 L HA 0.170 4.504 4.340 -0.010 0.000 0.207 295 L C 2.523 179.348 176.870 -0.075 0.000 1.078 295 L CA 1.899 56.685 54.840 -0.091 0.000 0.749 295 L CB -1.172 40.810 42.059 -0.128 0.000 0.901 295 L HN 0.255 nan 8.230 nan 0.000 0.433 296 G N -0.766 107.962 108.800 -0.119 0.000 2.422 296 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.218 296 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.218 296 G C 1.729 176.687 174.900 0.096 0.000 1.146 296 G CA 0.688 45.710 45.100 -0.130 0.000 0.769 296 G HN 0.407 nan 8.290 nan 0.000 0.547 297 R N -0.271 120.243 120.500 0.023 0.000 2.092 297 R HA 0.043 4.378 4.340 -0.010 0.000 0.231 297 R C 2.602 178.895 176.300 -0.012 0.000 1.119 297 R CA 0.827 56.947 56.100 0.034 0.000 0.970 297 R CB -0.434 29.865 30.300 -0.001 0.000 0.864 297 R HN 0.281 nan 8.270 nan 0.000 0.440 298 V N 1.488 121.367 119.914 -0.058 0.000 2.295 298 V HA -0.242 3.873 4.120 -0.010 0.000 0.246 298 V C 2.270 178.325 176.094 -0.064 0.000 1.049 298 V CA 1.705 63.922 62.300 -0.139 0.000 1.024 298 V CB -0.347 31.389 31.823 -0.146 0.000 0.648 298 V HN 0.260 nan 8.190 nan 0.000 0.447 299 I N 0.034 120.613 120.570 0.015 0.000 2.127 299 I HA -0.281 3.884 4.170 -0.010 0.000 0.241 299 I C 2.561 178.710 176.117 0.053 0.000 1.075 299 I CA 2.145 63.480 61.300 0.058 0.000 1.334 299 I CB -0.692 37.382 38.000 0.123 0.000 1.040 299 I HN 0.339 nan 8.210 nan 0.000 0.405 300 T N 0.779 115.386 114.554 0.089 0.000 2.759 300 T HA -0.171 4.173 4.350 -0.010 0.000 0.269 300 T C 1.990 176.699 174.700 0.015 0.000 1.042 300 T CA 1.389 63.524 62.100 0.059 0.000 1.140 300 T CB -0.360 68.568 68.868 0.101 0.000 0.864 300 T HN 0.494 nan 8.240 nan 0.000 0.455 301 A N 1.088 123.903 122.820 -0.007 0.000 1.933 301 A HA 0.045 4.360 4.320 -0.010 0.000 0.218 301 A C 2.285 179.847 177.584 -0.037 0.000 1.175 301 A CA 1.122 53.138 52.037 -0.035 0.000 0.628 301 A CB -0.741 18.212 19.000 -0.078 0.000 0.814 301 A HN 0.477 nan 8.150 nan 0.000 0.444 302 L N -0.791 120.412 121.223 -0.033 0.000 2.072 302 L HA -0.107 4.228 4.340 -0.010 0.000 0.205 302 L C 2.439 179.305 176.870 -0.006 0.000 1.079 302 L CA 0.786 55.618 54.840 -0.013 0.000 0.752 302 L CB -0.422 41.643 42.059 0.011 0.000 0.906 302 L HN 0.220 nan 8.230 nan 0.000 0.436 303 V N -0.648 119.263 119.914 -0.006 0.000 2.515 303 V HA -0.173 3.942 4.120 -0.010 0.000 0.250 303 V C 2.124 178.210 176.094 -0.014 0.000 1.058 303 V CA 1.338 63.631 62.300 -0.011 0.000 1.064 303 V CB -0.390 31.425 31.823 -0.013 0.000 0.675 303 V HN 0.396 nan 8.190 nan 0.000 0.461 304 E N 0.021 120.213 120.200 -0.013 0.000 2.502 304 E HA 0.028 4.373 4.350 -0.010 0.000 0.194 304 E C 0.549 177.138 176.600 -0.019 0.000 1.062 304 E CA -0.100 56.292 56.400 -0.014 0.000 0.867 304 E CB 0.013 29.706 29.700 -0.011 0.000 0.888 304 E HN 0.441 nan 8.360 nan 0.000 0.510 305 R N -0.160 120.328 120.500 -0.020 0.000 3.641 305 R HA -0.121 4.214 4.340 -0.010 0.000 0.286 305 R C -0.087 176.192 176.300 -0.036 0.000 1.153 305 R CA 0.601 56.687 56.100 -0.023 0.000 0.775 305 R CB -3.363 26.924 30.300 -0.021 0.000 1.215 305 R HN 0.066 nan 8.270 nan 0.000 0.474 306 T N 1.791 116.322 114.554 -0.039 0.000 2.932 306 T HA 0.150 4.494 4.350 -0.010 0.000 0.312 306 T C -0.704 173.939 174.700 -0.095 0.000 1.071 306 T CA -0.726 61.342 62.100 -0.054 0.000 1.128 306 T CB 0.880 69.727 68.868 -0.035 0.000 0.984 306 T HN 0.065 nan 8.240 nan 0.000 0.549 307 P HA -0.058 nan 4.420 nan 0.000 0.216 307 P C 0.164 177.219 177.300 -0.410 0.000 1.150 307 P CA 1.282 64.182 63.100 -0.333 0.000 0.837 307 P CB 0.181 31.587 31.700 -0.491 0.000 0.786 308 H N -1.743 117.316 119.070 -0.018 0.000 2.572 308 H HA 0.430 4.980 4.556 -0.010 0.000 0.359 308 H C -0.703 174.576 175.328 -0.081 0.000 1.134 308 H CA -0.843 55.188 56.048 -0.029 0.000 1.187 308 H CB 1.875 31.624 29.762 -0.021 0.000 1.597 308 H HN -0.296 nan 8.280 nan 0.000 0.524 309 V N 4.815 124.721 119.914 -0.013 0.000 2.378 309 V HA 0.181 4.295 4.120 -0.010 0.000 0.288 309 V C -1.762 174.149 176.094 -0.306 0.000 1.016 309 V CA -1.495 60.635 62.300 -0.283 0.000 0.840 309 V CB 1.938 33.404 31.823 -0.594 0.000 0.994 309 V HN 0.660 nan 8.190 nan 0.000 0.431 310 P HA 0.079 nan 4.420 nan 0.000 0.237 310 P C 0.350 177.591 177.300 -0.097 0.000 1.723 310 P CA -0.047 62.978 63.100 -0.125 0.000 0.882 310 P CB -0.075 31.579 31.700 -0.077 0.000 1.810 311 Y N 1.335 121.634 120.300 -0.002 0.000 2.097 311 Y HA -0.196 4.348 4.550 -0.010 0.000 0.282 311 Y C 2.497 178.381 175.900 -0.026 0.000 1.152 311 Y CA 1.436 59.526 58.100 -0.017 0.000 1.136 311 Y CB -0.833 37.620 38.460 -0.012 0.000 0.975 311 Y HN 0.049 nan 8.280 nan 0.000 0.498 312 R N 0.837 121.433 120.500 0.159 0.000 2.303 312 R HA -0.152 4.183 4.340 -0.010 0.000 0.225 312 R C 1.418 177.735 176.300 0.028 0.000 1.114 312 R CA 0.870 57.013 56.100 0.070 0.000 1.007 312 R CB -0.690 29.641 30.300 0.053 0.000 0.861 312 R HN 0.578 nan 8.270 nan 0.000 0.471 313 E N 0.501 120.713 120.200 0.019 0.000 2.516 313 E HA -0.009 4.336 4.350 -0.010 0.000 0.199 313 E C 0.004 176.601 176.600 -0.005 0.000 1.069 313 E CA 0.149 56.549 56.400 -0.001 0.000 0.876 313 E CB 0.240 29.933 29.700 -0.012 0.000 0.843 313 E HN 0.003 nan 8.360 nan 0.000 0.530 314 S N -0.814 114.886 115.700 -0.000 0.000 2.535 314 S HA 0.154 4.619 4.470 -0.010 0.000 0.272 314 S C 0.253 174.845 174.600 -0.013 0.000 1.149 314 S CA -0.842 57.353 58.200 -0.008 0.000 0.888 314 S CB 1.082 64.275 63.200 -0.012 0.000 1.110 314 S HN -0.144 nan 8.310 nan 0.000 0.463 315 K N 2.014 122.402 120.400 -0.020 0.000 2.147 315 K HA -0.069 4.245 4.320 -0.010 0.000 0.205 315 K C 1.779 178.356 176.600 -0.038 0.000 1.049 315 K CA 0.952 57.219 56.287 -0.033 0.000 0.936 315 K CB -0.540 31.938 32.500 -0.038 0.000 0.722 315 K HN 0.557 nan 8.250 nan 0.000 0.446 316 L N 1.752 122.950 121.223 -0.043 0.000 1.994 316 L HA -0.170 4.164 4.340 -0.010 0.000 0.208 316 L C 2.211 179.010 176.870 -0.118 0.000 1.071 316 L CA 2.348 57.118 54.840 -0.118 0.000 0.745 316 L CB -1.156 40.758 42.059 -0.241 0.000 0.892 316 L HN 0.303 nan 8.230 nan 0.000 0.431 317 T N -3.592 110.924 114.554 -0.064 0.000 3.055 317 T HA -0.066 4.278 4.350 -0.010 0.000 0.265 317 T C 1.959 176.690 174.700 0.050 0.000 1.111 317 T CA 0.783 62.892 62.100 0.015 0.000 1.118 317 T CB -0.364 68.550 68.868 0.077 0.000 0.909 317 T HN 0.351 nan 8.240 nan 0.000 0.501 318 R N 0.486 120.988 120.500 0.004 0.000 2.062 318 R HA 0.260 4.595 4.340 -0.010 0.000 0.229 318 R C 2.399 178.655 176.300 -0.073 0.000 1.128 318 R CA 1.170 57.252 56.100 -0.030 0.000 0.960 318 R CB -0.459 29.823 30.300 -0.031 0.000 0.855 318 R HN 0.356 nan 8.270 nan 0.000 0.432 319 I N 0.854 121.384 120.570 -0.066 0.000 2.226 319 I HA -0.253 3.912 4.170 -0.010 0.000 0.245 319 I C 1.728 177.799 176.117 -0.076 0.000 1.100 319 I CA 1.283 62.541 61.300 -0.069 0.000 1.374 319 I CB 0.005 37.969 38.000 -0.061 0.000 1.057 319 I HN 0.142 nan 8.210 nan 0.000 0.413 320 L N 0.148 121.319 121.223 -0.085 0.000 2.612 320 L HA -0.025 4.310 4.340 -0.010 0.000 0.230 320 L C 2.222 179.055 176.870 -0.062 0.000 1.140 320 L CA 0.132 54.927 54.840 -0.075 0.000 0.896 320 L CB -0.382 41.593 42.059 -0.140 0.000 1.065 320 L HN 0.341 nan 8.230 nan 0.000 0.447 321 Q N 0.887 120.596 119.800 -0.153 0.000 2.045 321 Q HA -0.311 4.023 4.340 -0.010 0.000 0.206 321 Q C 1.658 177.467 176.000 -0.317 0.000 0.991 321 Q CA 2.510 58.054 55.803 -0.433 0.000 0.851 321 Q CB 0.063 28.403 28.738 -0.663 0.000 0.911 321 Q HN 0.411 nan 8.270 nan 0.000 0.418 322 D N -0.977 119.308 120.400 -0.191 0.000 2.219 322 D HA -0.064 4.570 4.640 -0.010 0.000 0.205 322 D C 1.634 177.915 176.300 -0.033 0.000 0.970 322 D CA 1.112 55.047 54.000 -0.107 0.000 0.851 322 D CB 0.003 40.759 40.800 -0.073 0.000 0.943 322 D HN 0.147 nan 8.370 nan 0.000 0.488 323 S N -0.829 114.868 115.700 -0.005 0.000 2.453 323 S HA 0.049 4.513 4.470 -0.010 0.000 0.231 323 S C 0.782 175.439 174.600 0.095 0.000 1.005 323 S CA 0.326 58.559 58.200 0.056 0.000 0.949 323 S CB 0.111 63.368 63.200 0.096 0.000 0.774 323 S HN 0.271 nan 8.310 nan 0.000 0.510 324 L N 1.221 122.505 121.223 0.103 0.000 2.435 324 L HA 0.513 4.847 4.340 -0.010 0.000 0.253 324 L C 0.972 177.951 176.870 0.182 0.000 1.087 324 L CA -0.386 54.553 54.840 0.165 0.000 0.950 324 L CB 0.714 42.914 42.059 0.234 0.000 1.304 324 L HN 0.289 nan 8.230 nan 0.000 0.453 325 G N 1.045 109.912 108.800 0.111 0.000 2.159 325 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.227 325 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.227 325 G C 0.342 175.282 174.900 0.067 0.000 0.986 325 G CA -0.174 44.988 45.100 0.102 0.000 0.651 325 G HN 0.766 nan 8.290 nan 0.000 0.523 326 G N -0.862 107.960 108.800 0.036 0.000 2.890 326 G HA2 0.574 4.528 3.960 -0.010 0.000 0.189 326 G HA3 0.574 4.528 3.960 -0.010 0.000 0.189 326 G C 0.462 175.369 174.900 0.012 0.000 1.342 326 G CA -0.588 44.516 45.100 0.006 0.000 1.026 326 G HN 0.289 nan 8.290 nan 0.000 0.579 327 R N 0.064 120.569 120.500 0.008 0.000 2.978 327 R HA 0.256 4.590 4.340 -0.010 0.000 0.298 327 R C -0.430 175.894 176.300 0.040 0.000 1.296 327 R CA 0.082 56.198 56.100 0.026 0.000 1.181 327 R CB 0.057 30.372 30.300 0.025 0.000 1.348 327 R HN 0.216 nan 8.270 nan 0.000 0.585 328 T N 0.453 115.022 114.554 0.025 0.000 2.863 328 T HA 0.271 4.615 4.350 -0.010 0.000 0.285 328 T C -0.504 174.197 174.700 0.002 0.000 1.009 328 T CA -0.718 61.398 62.100 0.027 0.000 0.989 328 T CB 2.086 70.968 68.868 0.022 0.000 1.004 328 T HN 0.070 nan 8.240 nan 0.000 0.455 329 R N 2.073 122.559 120.500 -0.024 0.000 2.248 329 R HA 0.445 4.780 4.340 -0.010 0.000 0.328 329 R C -0.611 175.663 176.300 -0.045 0.000 1.067 329 R CA 0.119 56.170 56.100 -0.081 0.000 0.924 329 R CB -0.207 29.991 30.300 -0.169 0.000 1.013 329 R HN 0.583 nan 8.270 nan 0.000 0.454 330 T N 2.741 117.272 114.554 -0.039 0.000 2.829 330 T HA 0.514 4.858 4.350 -0.010 0.000 0.280 330 T C -0.879 173.773 174.700 -0.081 0.000 0.999 330 T CA -0.588 61.494 62.100 -0.030 0.000 0.983 330 T CB 1.608 70.488 68.868 0.020 0.000 0.968 330 T HN 0.492 nan 8.240 nan 0.000 0.446 331 S N 2.126 117.757 115.700 -0.115 0.000 2.521 331 S HA 0.636 5.100 4.470 -0.010 0.000 0.295 331 S C -0.638 173.777 174.600 -0.308 0.000 1.098 331 S CA -0.681 57.424 58.200 -0.157 0.000 0.999 331 S CB 0.843 63.984 63.200 -0.099 0.000 1.034 331 S HN 0.536 nan 8.310 nan 0.000 0.483 332 I N 3.205 123.566 120.570 -0.348 0.000 2.404 332 I HA 0.467 4.631 4.170 -0.010 0.000 0.293 332 I C -0.804 175.176 176.117 -0.229 0.000 0.992 332 I CA -0.625 60.364 61.300 -0.518 0.000 1.149 332 I CB 1.478 39.128 38.000 -0.582 0.000 1.315 332 I HN 0.465 nan 8.210 nan 0.000 0.446 333 I N 5.860 126.335 120.570 -0.159 0.000 2.359 333 I HA 0.394 4.559 4.170 -0.010 0.000 0.284 333 I C 0.276 176.404 176.117 0.019 0.000 1.018 333 I CA -0.445 60.836 61.300 -0.032 0.000 1.173 333 I CB 1.413 39.419 38.000 0.011 0.000 1.326 333 I HN 0.570 nan 8.210 nan 0.000 0.462 334 A N 4.833 127.646 122.820 -0.012 0.000 2.276 334 A HA 0.592 4.906 4.320 -0.010 0.000 0.300 334 A C 0.389 177.960 177.584 -0.022 0.000 1.235 334 A CA -0.362 51.696 52.037 0.034 0.000 0.867 334 A CB 0.203 19.183 19.000 -0.033 0.000 1.137 334 A HN 0.702 nan 8.150 nan 0.000 0.527 335 T N 0.987 115.541 114.554 -0.001 0.000 2.795 335 T HA 0.678 5.022 4.350 -0.010 0.000 0.282 335 T C -0.114 174.551 174.700 -0.059 0.000 0.980 335 T CA -0.442 61.647 62.100 -0.018 0.000 1.012 335 T CB 0.461 69.335 68.868 0.011 0.000 0.936 335 T HN 0.921 nan 8.240 nan 0.000 0.457 336 I N -0.738 119.791 120.570 -0.069 0.000 2.934 336 I HA 0.812 4.976 4.170 -0.010 0.000 0.306 336 I C -0.368 175.685 176.117 -0.107 0.000 1.110 336 I CA -1.181 60.065 61.300 -0.090 0.000 1.019 336 I CB 2.334 40.277 38.000 -0.094 0.000 1.227 336 I HN 0.648 nan 8.210 nan 0.000 0.434 337 S N 2.711 118.332 115.700 -0.132 0.000 2.578 337 S HA 0.603 5.067 4.470 -0.010 0.000 0.283 337 S C -1.811 172.637 174.600 -0.253 0.000 1.195 337 S CA -1.551 56.534 58.200 -0.193 0.000 1.050 337 S CB 1.354 64.450 63.200 -0.174 0.000 1.012 337 S HN 0.700 nan 8.310 nan 0.000 0.511 338 P HA 0.215 nan 4.420 nan 0.000 0.251 338 P C 0.169 177.168 177.300 -0.503 0.000 1.223 338 P CA 0.065 62.880 63.100 -0.476 0.000 0.796 338 P CB -0.103 31.203 31.700 -0.657 0.000 1.068 339 A N 1.189 123.698 122.820 -0.518 0.000 2.477 339 A HA 0.241 4.555 4.320 -0.010 0.000 0.246 339 A C 1.697 179.173 177.584 -0.180 0.000 1.078 339 A CA 0.324 52.203 52.037 -0.263 0.000 0.770 339 A CB 0.055 18.962 19.000 -0.154 0.000 1.011 339 A HN 0.236 nan 8.150 nan 0.000 0.494 340 S N 2.313 117.872 115.700 -0.235 0.000 2.442 340 S HA -0.146 4.319 4.470 -0.010 0.000 0.236 340 S C 1.466 175.974 174.600 -0.154 0.000 1.007 340 S CA 1.454 59.460 58.200 -0.323 0.000 0.965 340 S CB -0.715 61.966 63.200 -0.864 0.000 0.773 340 S HN 0.623 nan 8.310 nan 0.000 0.504 341 L N 1.203 122.363 121.223 -0.106 0.000 2.191 341 L HA 0.011 4.345 4.340 -0.010 0.000 0.212 341 L C 0.972 177.812 176.870 -0.050 0.000 1.103 341 L CA 0.832 55.639 54.840 -0.054 0.000 0.769 341 L CB -0.604 41.435 42.059 -0.034 0.000 0.908 341 L HN 0.374 nan 8.230 nan 0.000 0.438 342 N N 0.093 118.752 118.700 -0.068 0.000 2.538 342 N HA 0.084 4.818 4.740 -0.010 0.000 0.291 342 N C 1.186 176.670 175.510 -0.043 0.000 1.323 342 N CA -0.099 52.917 53.050 -0.056 0.000 0.934 342 N CB 1.157 39.600 38.487 -0.073 0.000 1.255 342 N HN 0.119 nan 8.380 nan 0.000 0.509 343 L N 1.353 122.558 121.223 -0.030 0.000 1.970 343 L HA -0.127 4.207 4.340 -0.010 0.000 0.212 343 L C 2.009 178.886 176.870 0.012 0.000 1.071 343 L CA 2.078 56.915 54.840 -0.005 0.000 0.751 343 L CB -0.225 41.839 42.059 0.008 0.000 0.889 343 L HN 0.038 nan 8.230 nan 0.000 0.432 344 E N -0.012 120.197 120.200 0.015 0.000 2.058 344 E HA -0.239 4.105 4.350 -0.010 0.000 0.194 344 E C 2.108 178.723 176.600 0.025 0.000 0.997 344 E CA 1.591 58.007 56.400 0.028 0.000 0.801 344 E CB -0.274 29.441 29.700 0.025 0.000 0.746 344 E HN 0.601 nan 8.360 nan 0.000 0.450 345 E N -0.068 120.132 120.200 0.001 0.000 2.077 345 E HA -0.093 4.251 4.350 -0.010 0.000 0.193 345 E C 2.150 178.738 176.600 -0.020 0.000 0.989 345 E CA 1.440 57.831 56.400 -0.015 0.000 0.800 345 E CB -0.494 29.183 29.700 -0.039 0.000 0.746 345 E HN 0.139 nan 8.360 nan 0.000 0.452 346 T N 0.869 115.409 114.554 -0.024 0.000 2.737 346 T HA -0.059 4.285 4.350 -0.010 0.000 0.265 346 T C 1.827 176.522 174.700 -0.008 0.000 1.038 346 T CA 0.807 62.888 62.100 -0.032 0.000 1.144 346 T CB -0.239 68.607 68.868 -0.037 0.000 0.866 346 T HN 0.059 nan 8.240 nan 0.000 0.434 347 L N 0.832 122.075 121.223 0.033 0.000 2.046 347 L HA -0.114 4.221 4.340 -0.010 0.000 0.208 347 L C 2.877 179.799 176.870 0.086 0.000 1.077 347 L CA 1.154 56.038 54.840 0.074 0.000 0.747 347 L CB -0.636 41.493 42.059 0.117 0.000 0.896 347 L HN 0.302 nan 8.230 nan 0.000 0.432 348 S N -0.763 115.001 115.700 0.107 0.000 2.356 348 S HA -0.204 4.260 4.470 -0.010 0.000 0.223 348 S C 1.998 176.751 174.600 0.256 0.000 1.032 348 S CA 2.119 60.440 58.200 0.201 0.000 1.005 348 S CB -0.195 63.095 63.200 0.150 0.000 0.867 348 S HN 0.416 nan 8.310 nan 0.000 0.449 349 T N 2.831 117.454 114.554 0.114 0.000 2.708 349 T HA 0.018 4.362 4.350 -0.010 0.000 0.266 349 T C 1.757 176.565 174.700 0.179 0.000 1.037 349 T CA 1.604 63.780 62.100 0.127 0.000 1.146 349 T CB -0.440 68.398 68.868 -0.050 0.000 0.865 349 T HN 0.340 nan 8.240 nan 0.000 0.435 350 L N 0.598 121.811 121.223 -0.016 0.000 2.083 350 L HA -0.082 4.252 4.340 -0.010 0.000 0.209 350 L C 2.772 179.536 176.870 -0.177 0.000 1.083 350 L CA 1.225 55.952 54.840 -0.189 0.000 0.752 350 L CB -0.506 41.186 42.059 -0.611 0.000 0.899 350 L HN 0.222 nan 8.230 nan 0.000 0.433 351 E N 0.095 120.249 120.200 -0.076 0.000 2.031 351 E HA -0.235 4.109 4.350 -0.010 0.000 0.193 351 E C 2.081 178.722 176.600 0.068 0.000 0.994 351 E CA 1.791 58.236 56.400 0.075 0.000 0.800 351 E CB -0.336 29.407 29.700 0.073 0.000 0.752 351 E HN 0.401 nan 8.360 nan 0.000 0.447 352 Y N -0.103 120.309 120.300 0.186 0.000 2.242 352 Y HA -0.015 4.529 4.550 -0.010 0.000 0.291 352 Y C 2.247 178.224 175.900 0.128 0.000 1.137 352 Y CA 1.153 59.349 58.100 0.160 0.000 1.181 352 Y CB -0.489 38.087 38.460 0.193 0.000 0.989 352 Y HN 0.179 nan 8.280 nan 0.000 0.527 353 A N -0.850 122.170 122.820 0.333 0.000 1.930 353 A HA -0.231 4.083 4.320 -0.010 0.000 0.217 353 A C 2.132 179.924 177.584 0.347 0.000 1.175 353 A CA 1.759 53.959 52.037 0.271 0.000 0.627 353 A CB -0.951 18.211 19.000 0.269 0.000 0.815 353 A HN 0.593 nan 8.150 nan 0.000 0.443 354 H N -0.109 119.128 119.070 0.278 0.000 2.357 354 H HA -0.025 4.525 4.556 -0.009 0.000 0.301 354 H C 2.260 177.608 175.328 0.032 0.000 1.082 354 H CA 1.601 57.707 56.048 0.097 0.000 1.342 354 H CB -0.009 29.779 29.762 0.043 0.000 1.389 354 H HN 0.454 nan 8.280 nan 0.000 0.511 355 R N 0.196 120.739 120.500 0.071 0.000 2.105 355 R HA -0.091 4.243 4.340 -0.010 0.000 0.239 355 R C 2.553 178.831 176.300 -0.036 0.000 1.135 355 R CA 1.000 57.092 56.100 -0.013 0.000 0.967 355 R CB -0.286 30.001 30.300 -0.023 0.000 0.861 355 R HN 0.277 nan 8.270 nan 0.000 0.442 356 A N 1.544 124.369 122.820 0.008 0.000 2.024 356 A HA -0.199 4.115 4.320 -0.010 0.000 0.220 356 A C 1.855 179.415 177.584 -0.040 0.000 1.164 356 A CA 1.358 53.395 52.037 -0.001 0.000 0.643 356 A CB -0.289 18.712 19.000 0.002 0.000 0.806 356 A HN 0.232 nan 8.150 nan 0.000 0.451 357 K N -0.071 120.280 120.400 -0.083 0.000 2.152 357 K HA -0.116 4.198 4.320 -0.010 0.000 0.206 357 K C 0.981 177.514 176.600 -0.112 0.000 1.048 357 K CA 1.298 57.516 56.287 -0.114 0.000 0.933 357 K CB -0.165 32.202 32.500 -0.222 0.000 0.721 357 K HN 0.460 nan 8.250 nan 0.000 0.447 358 N N 0.716 119.345 118.700 -0.118 0.000 2.461 358 N HA 0.011 4.745 4.740 -0.010 0.000 0.188 358 N C 0.292 175.774 175.510 -0.046 0.000 1.134 358 N CA 0.500 53.499 53.050 -0.085 0.000 0.878 358 N CB 0.196 38.632 38.487 -0.085 0.000 0.972 358 N HN 0.177 nan 8.380 nan 0.000 0.456 359 I N 1.712 122.263 120.570 -0.032 0.000 2.471 359 I HA 0.009 4.174 4.170 -0.010 0.000 0.286 359 I C -0.012 176.099 176.117 -0.009 0.000 1.079 359 I CA -0.466 60.830 61.300 -0.007 0.000 1.398 359 I CB 0.732 38.742 38.000 0.016 0.000 1.403 359 I HN -0.131 nan 8.210 nan 0.000 0.530 360 L N 8.171 129.393 121.223 -0.002 0.000 2.275 360 L HA 0.420 4.755 4.340 -0.010 0.000 0.288 360 L C -0.369 176.505 176.870 0.006 0.000 1.046 360 L CA 0.098 54.935 54.840 -0.005 0.000 0.805 360 L CB 0.604 42.659 42.059 -0.007 0.000 1.193 360 L HN 0.497 nan 8.230 nan 0.000 0.426 361 N N 3.310 122.009 118.700 -0.002 0.000 2.459 361 N HA 0.505 5.239 4.740 -0.010 0.000 0.288 361 N C -0.925 174.584 175.510 -0.001 0.000 1.186 361 N CA -0.587 52.465 53.050 0.004 0.000 0.917 361 N CB 1.352 39.838 38.487 -0.002 0.000 1.219 361 N HN 0.295 nan 8.380 nan 0.000 0.525 362 K N 1.231 121.637 120.400 0.010 0.000 2.800 362 K HA 0.375 4.689 4.320 -0.010 0.000 0.185 362 K C -2.590 174.033 176.600 0.038 0.000 1.082 362 K CA -1.525 54.773 56.287 0.018 0.000 0.978 362 K CB 0.730 33.242 32.500 0.021 0.000 1.364 362 K HN 0.368 nan 8.250 nan 0.000 0.592 363 P HA -0.040 nan 4.420 nan 0.000 0.267 363 P C -0.487 176.966 177.300 0.255 0.000 1.200 363 P CA 0.316 63.474 63.100 0.097 0.000 0.772 363 P CB 0.512 32.155 31.700 -0.095 0.000 0.855 364 E N 0.140 120.545 120.200 0.341 0.000 2.363 364 E HA 0.384 4.728 4.350 -0.010 0.000 0.281 364 E C -1.341 175.214 176.600 -0.074 0.000 0.953 364 E CA -1.034 55.475 56.400 0.182 0.000 0.778 364 E CB 0.824 30.563 29.700 0.064 0.000 1.220 364 E HN -0.044 nan 8.360 nan 0.000 0.431 365 V N 2.684 122.357 119.914 -0.403 0.000 2.999 365 V HA 0.037 4.152 4.120 -0.010 0.000 0.307 365 V C 0.569 176.527 176.094 -0.226 0.000 1.084 365 V CA -0.132 61.866 62.300 -0.502 0.000 1.155 365 V CB 0.350 31.889 31.823 -0.473 0.000 0.975 365 V HN 0.684 nan 8.190 nan 0.000 0.490 366 N N 0.000 118.584 118.700 -0.193 0.000 1.763 366 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 366 N CA 0.000 52.975 53.050 -0.124 0.000 0.885 366 N CB 0.000 38.417 38.487 -0.117 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667