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 1bff_1_A DATA FIRST_RESID 26 DATA SEQUENCE KDPKRLYCKN GGFFLRIHPD GRVDGVREKS DPHIKLQLQA EERGVVSIKG DATA SEQUENCE VCANRYLAMK EDGRLLASKC VTDECFFFER LESNNYNTYR SRKYTSWYVA DATA SEQUENCE LKRTGQYKLG SKTGPGQKAI LFLPMSAKS 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.609 176.600 0.015 0.000 0.988 26 K CA 0.000 56.301 56.287 0.023 0.000 0.838 26 K CB 0.000 32.511 32.500 0.018 0.000 1.064 27 D N 4.032 124.438 120.400 0.010 0.000 2.339 27 D HA 0.180 4.822 4.640 0.002 0.000 0.245 27 D C -2.330 173.968 176.300 -0.005 0.000 1.115 27 D CA -1.061 52.939 54.000 -0.000 0.000 0.917 27 D CB 0.349 41.148 40.800 -0.002 0.000 1.192 27 D HN 0.013 nan 8.370 nan 0.000 0.428 28 P HA 0.079 nan 4.420 nan 0.000 0.267 28 P C -0.498 176.788 177.300 -0.025 0.000 1.200 28 P CA 0.100 63.181 63.100 -0.031 0.000 0.772 28 P CB 1.140 32.811 31.700 -0.048 0.000 0.855 29 K N 0.946 121.331 120.400 -0.025 0.000 2.399 29 K HA 0.562 4.883 4.320 0.002 0.000 0.260 29 K C -0.185 176.410 176.600 -0.008 0.000 1.049 29 K CA -0.977 55.307 56.287 -0.005 0.000 0.890 29 K CB 2.223 34.740 32.500 0.029 0.000 1.430 29 K HN 0.525 nan 8.250 nan 0.000 0.459 30 R N 0.614 121.137 120.500 0.038 0.000 2.686 30 R HA 0.458 4.800 4.340 0.002 0.000 0.283 30 R C -1.275 175.197 176.300 0.286 0.000 0.978 30 R CA -0.797 55.353 56.100 0.083 0.000 0.897 30 R CB 0.797 31.036 30.300 -0.102 0.000 1.192 30 R HN 0.386 nan 8.270 nan 0.000 0.457 31 L N 4.185 125.613 121.223 0.341 0.000 2.259 31 L HA 0.313 4.655 4.340 0.002 0.000 0.288 31 L C -0.750 176.484 176.870 0.606 0.000 1.051 31 L CA -1.012 54.068 54.840 0.401 0.000 0.824 31 L CB 0.496 42.602 42.059 0.078 0.000 1.206 31 L HN 0.636 nan 8.230 nan 0.000 0.429 32 Y N 4.204 124.762 120.300 0.431 0.000 2.393 32 Y HA 0.215 4.766 4.550 0.002 0.000 0.338 32 Y C 0.041 175.998 175.900 0.095 0.000 1.029 32 Y CA -0.426 57.682 58.100 0.014 0.000 1.239 32 Y CB 0.993 39.494 38.460 0.068 0.000 1.170 32 Y HN 0.607 nan 8.280 nan 0.000 0.515 33 C N 8.278 127.070 119.300 -0.846 0.000 2.369 33 C HA 0.246 4.708 4.460 0.002 0.000 0.358 33 C C 1.707 176.111 174.990 -0.977 0.000 1.274 33 C CA -0.629 57.857 59.018 -0.886 0.000 1.935 33 C CB -0.205 27.117 27.740 -0.697 0.000 2.431 33 C HN 1.179 nan 8.230 nan 0.000 0.545 34 K N 3.270 123.303 120.400 -0.612 0.000 2.103 34 K HA -0.133 4.188 4.320 0.002 0.000 0.207 34 K C 0.831 177.226 176.600 -0.342 0.000 1.048 34 K CA 1.239 57.300 56.287 -0.376 0.000 0.930 34 K CB -0.146 32.077 32.500 -0.463 0.000 0.716 34 K HN 0.736 nan 8.250 nan 0.000 0.444 35 N N 0.278 118.769 118.700 -0.348 0.000 2.498 35 N HA 0.022 4.764 4.740 0.002 0.000 0.277 35 N C 0.154 175.564 175.510 -0.167 0.000 1.208 35 N CA 1.067 53.993 53.050 -0.206 0.000 1.029 35 N CB 0.085 38.484 38.487 -0.147 0.000 1.403 35 N HN 0.456 nan 8.380 nan 0.000 0.500 36 G N 1.524 110.175 108.800 -0.248 0.000 2.241 36 G HA2 -0.219 3.742 3.960 0.002 0.000 0.244 36 G HA3 -0.219 3.742 3.960 0.002 0.000 0.244 36 G C 0.718 175.199 174.900 -0.698 0.000 0.998 36 G CA 0.120 44.974 45.100 -0.410 0.000 0.621 36 G HN 1.388 nan 8.290 nan 0.000 0.519 37 G N -1.114 107.285 108.800 -0.670 0.000 2.165 37 G HA2 -0.033 3.929 3.960 0.002 0.000 0.226 37 G HA3 -0.033 3.929 3.960 0.002 0.000 0.226 37 G C 0.110 174.510 174.900 -0.833 0.000 1.035 37 G CA 0.341 45.045 45.100 -0.660 0.000 0.744 37 G HN 1.230 nan 8.290 nan 0.000 0.501 38 F N -0.442 119.221 119.950 -0.478 0.000 2.379 38 F HA 0.762 5.290 4.527 0.002 0.000 0.332 38 F C 0.716 176.218 175.800 -0.496 0.000 1.096 38 F CA -1.284 56.511 58.000 -0.343 0.000 1.105 38 F CB 0.724 39.626 39.000 -0.164 0.000 1.189 38 F HN -0.009 nan 8.300 nan 0.000 0.515 39 F N 2.484 122.582 119.950 0.247 0.000 2.404 39 F HA 0.354 4.882 4.527 0.002 0.000 0.345 39 F C 0.072 175.984 175.800 0.187 0.000 1.110 39 F CA -0.832 57.289 58.000 0.202 0.000 1.130 39 F CB 0.921 40.014 39.000 0.157 0.000 1.129 39 F HN 0.171 nan 8.300 nan 0.000 0.500 40 L N 4.971 126.405 121.223 0.351 0.000 2.513 40 L HA 0.187 4.529 4.340 0.002 0.000 0.272 40 L C 0.082 177.030 176.870 0.131 0.000 1.187 40 L CA 0.393 55.355 54.840 0.202 0.000 0.895 40 L CB 0.061 42.155 42.059 0.059 0.000 1.147 40 L HN 0.676 nan 8.230 nan 0.000 0.483 41 R N 5.818 126.371 120.500 0.088 0.000 2.562 41 R HA 0.644 4.985 4.340 0.002 0.000 0.298 41 R C -1.380 174.895 176.300 -0.041 0.000 0.961 41 R CA -0.667 55.438 56.100 0.008 0.000 0.881 41 R CB 1.003 31.288 30.300 -0.024 0.000 1.159 41 R HN 0.762 nan 8.270 nan 0.000 0.450 42 I N 4.692 125.211 120.570 -0.085 0.000 2.420 42 I HA 0.248 4.419 4.170 0.002 0.000 0.282 42 I C -0.623 175.427 176.117 -0.113 0.000 1.019 42 I CA -0.924 60.347 61.300 -0.048 0.000 1.130 42 I CB 1.427 39.404 38.000 -0.037 0.000 1.262 42 I HN 0.694 nan 8.210 nan 0.000 0.454 43 H N 6.839 125.846 119.070 -0.104 0.000 2.615 43 H HA 0.151 4.708 4.556 0.002 0.000 0.363 43 H C -1.486 173.746 175.328 -0.160 0.000 1.148 43 H CA -1.314 54.585 56.048 -0.248 0.000 1.401 43 H CB 0.307 29.955 29.762 -0.190 0.000 1.461 43 H HN 0.343 nan 8.280 nan 0.000 0.588 44 P HA -0.136 nan 4.420 nan 0.000 0.220 44 P C 0.322 177.632 177.300 0.018 0.000 1.148 44 P CA 1.242 64.347 63.100 0.008 0.000 0.803 44 P CB 0.167 31.879 31.700 0.020 0.000 0.782 45 D N -1.815 118.593 120.400 0.014 0.000 2.325 45 D HA 0.178 4.819 4.640 0.002 0.000 0.234 45 D C 1.396 177.700 176.300 0.008 0.000 1.122 45 D CA 0.203 54.205 54.000 0.003 0.000 0.850 45 D CB -0.863 39.926 40.800 -0.020 0.000 0.921 45 D HN 0.216 nan 8.370 nan 0.000 0.513 46 G N 0.171 108.988 108.800 0.027 0.000 2.225 46 G HA2 -0.343 3.619 3.960 0.002 0.000 0.254 46 G HA3 -0.343 3.619 3.960 0.002 0.000 0.254 46 G C 0.419 175.337 174.900 0.030 0.000 0.988 46 G CA -0.130 44.986 45.100 0.027 0.000 0.625 46 G HN 0.464 nan 8.290 nan 0.000 0.527 47 R N -0.119 120.393 120.500 0.021 0.000 2.643 47 R HA 0.489 4.830 4.340 0.002 0.000 0.270 47 R C -0.121 176.284 176.300 0.174 0.000 1.061 47 R CA 0.094 56.197 56.100 0.004 0.000 1.107 47 R CB 1.171 31.346 30.300 -0.209 0.000 0.999 47 R HN 0.117 nan 8.270 nan 0.000 0.460 48 V N 3.076 123.077 119.914 0.146 0.000 2.604 48 V HA 0.341 4.462 4.120 0.002 0.000 0.305 48 V C -0.364 175.870 176.094 0.234 0.000 1.043 48 V CA -0.532 61.871 62.300 0.171 0.000 0.888 48 V CB 1.759 33.585 31.823 0.004 0.000 0.995 48 V HN 1.012 nan 8.190 nan 0.000 0.429 49 D N 2.583 123.119 120.400 0.227 0.000 2.970 49 D HA 0.606 5.247 4.640 0.002 0.000 0.344 49 D C -0.393 175.968 176.300 0.101 0.000 1.365 49 D CA -0.170 53.932 54.000 0.170 0.000 0.910 49 D CB 1.492 42.393 40.800 0.168 0.000 1.445 49 D HN 0.783 nan 8.370 nan 0.000 0.532 50 G N -1.199 107.599 108.800 -0.004 0.000 2.571 50 G HA2 0.683 4.644 3.960 0.002 0.000 0.304 50 G HA3 0.683 4.644 3.960 0.002 0.000 0.304 50 G C -0.773 174.186 174.900 0.098 0.000 1.314 50 G CA -0.487 44.626 45.100 0.022 0.000 0.975 50 G HN 1.127 nan 8.290 nan 0.000 0.485 51 V N -0.911 119.177 119.914 0.291 0.000 3.007 51 V HA 0.597 4.719 4.120 0.002 0.000 0.311 51 V C 0.646 177.007 176.094 0.446 0.000 1.120 51 V CA -1.223 61.288 62.300 0.352 0.000 0.980 51 V CB 2.105 34.067 31.823 0.233 0.000 1.033 51 V HN 0.743 nan 8.190 nan 0.000 0.429 52 R N -0.209 120.502 120.500 0.353 0.000 2.275 52 R HA 0.118 4.460 4.340 0.002 0.000 0.199 52 R C 0.255 176.742 176.300 0.311 0.000 0.989 52 R CA 0.266 56.519 56.100 0.255 0.000 1.016 52 R CB 0.308 30.668 30.300 0.100 0.000 0.918 52 R HN 0.882 nan 8.270 nan 0.000 0.473 53 E N 2.585 122.940 120.200 0.258 0.000 2.029 53 E HA -0.038 4.313 4.350 0.002 0.000 0.276 53 E C 0.407 177.078 176.600 0.117 0.000 1.163 53 E CA 0.092 56.593 56.400 0.168 0.000 0.909 53 E CB 0.502 30.275 29.700 0.122 0.000 1.046 53 E HN 0.157 nan 8.360 nan 0.000 0.406 54 K N 1.581 122.019 120.400 0.064 0.000 2.551 54 K HA 0.000 4.322 4.320 0.002 0.000 0.192 54 K C 0.678 177.181 176.600 -0.160 0.000 1.027 54 K CA 0.801 56.987 56.287 -0.168 0.000 1.059 54 K CB 0.206 32.560 32.500 -0.242 0.000 0.831 54 K HN 0.304 nan 8.250 nan 0.000 0.508 55 S N -0.306 115.352 115.700 -0.070 0.000 2.540 55 S HA -0.030 4.442 4.470 0.002 0.000 0.222 55 S C 0.270 174.833 174.600 -0.062 0.000 1.008 55 S CA -0.535 57.624 58.200 -0.069 0.000 0.939 55 S CB -0.050 63.128 63.200 -0.037 0.000 0.865 55 S HN 0.299 nan 8.310 nan 0.000 0.499 56 D N 4.364 124.740 120.400 -0.039 0.000 2.389 56 D HA 0.089 4.730 4.640 0.002 0.000 0.263 56 D C -1.438 174.812 176.300 -0.084 0.000 1.255 56 D CA -1.403 52.585 54.000 -0.019 0.000 0.914 56 D CB 1.334 42.156 40.800 0.036 0.000 1.116 56 D HN 0.092 nan 8.370 nan 0.000 0.502 57 P HA -0.148 nan 4.420 nan 0.000 0.226 57 P C 0.777 177.845 177.300 -0.386 0.000 1.146 57 P CA 0.988 63.930 63.100 -0.263 0.000 0.773 57 P CB 0.032 31.535 31.700 -0.328 0.000 0.772 58 H N -0.586 118.422 119.070 -0.103 0.000 2.547 58 H HA 0.130 4.688 4.556 0.002 0.000 0.266 58 H C 1.779 177.031 175.328 -0.128 0.000 0.988 58 H CA 0.625 56.589 56.048 -0.139 0.000 1.147 58 H CB -0.037 29.591 29.762 -0.223 0.000 1.365 58 H HN 0.335 nan 8.280 nan 0.000 0.589 59 I N -1.565 118.981 120.570 -0.041 0.000 3.860 59 I HA 0.159 4.330 4.170 0.002 0.000 0.319 59 I C 0.024 176.097 176.117 -0.073 0.000 1.279 59 I CA -0.133 61.150 61.300 -0.028 0.000 1.220 59 I CB 0.141 38.135 38.000 -0.009 0.000 1.027 59 I HN -0.226 nan 8.210 nan 0.000 0.428 60 K N 2.873 123.206 120.400 -0.112 0.000 2.339 60 K HA 0.569 4.890 4.320 0.002 0.000 0.286 60 K C -0.851 175.689 176.600 -0.099 0.000 1.050 60 K CA -0.007 56.215 56.287 -0.110 0.000 0.956 60 K CB 1.172 33.599 32.500 -0.122 0.000 0.990 60 K HN 0.267 nan 8.250 nan 0.000 0.475 61 L N 2.422 123.593 121.223 -0.086 0.000 2.354 61 L HA 0.400 4.742 4.340 0.002 0.000 0.269 61 L C -0.452 176.367 176.870 -0.085 0.000 1.005 61 L CA -0.998 53.782 54.840 -0.100 0.000 0.819 61 L CB 1.987 43.978 42.059 -0.114 0.000 1.311 61 L HN 0.525 nan 8.230 nan 0.000 0.423 62 Q N 2.158 121.899 119.800 -0.098 0.000 2.400 62 Q HA 0.476 4.818 4.340 0.002 0.000 0.255 62 Q C -1.511 174.463 176.000 -0.042 0.000 1.008 62 Q CA -0.719 55.047 55.803 -0.061 0.000 0.841 62 Q CB 1.295 29.998 28.738 -0.058 0.000 1.220 62 Q HN 0.452 nan 8.270 nan 0.000 0.474 63 L N 4.172 125.386 121.223 -0.014 0.000 2.261 63 L HA 0.267 4.608 4.340 0.002 0.000 0.289 63 L C -0.337 176.572 176.870 0.065 0.000 1.059 63 L CA 0.248 55.097 54.840 0.014 0.000 0.816 63 L CB 1.159 43.234 42.059 0.027 0.000 1.191 63 L HN 0.536 nan 8.230 nan 0.000 0.431 64 Q N 2.610 122.469 119.800 0.097 0.000 2.290 64 Q HA 0.601 4.943 4.340 0.002 0.000 0.259 64 Q C -0.002 176.087 176.000 0.150 0.000 0.941 64 Q CA -0.696 55.178 55.803 0.119 0.000 0.912 64 Q CB 1.751 30.573 28.738 0.140 0.000 1.244 64 Q HN 0.710 nan 8.270 nan 0.000 0.441 65 A N 3.411 126.309 122.820 0.130 0.000 2.770 65 A HA -0.004 4.317 4.320 0.002 0.000 0.292 65 A C 0.601 178.268 177.584 0.137 0.000 1.604 65 A CA -0.116 52.003 52.037 0.136 0.000 1.271 65 A CB -0.104 18.958 19.000 0.105 0.000 1.075 65 A HN 0.716 nan 8.150 nan 0.000 0.573 66 E N 1.063 121.371 120.200 0.180 0.000 2.482 66 E HA -0.013 4.338 4.350 0.002 0.000 0.196 66 E C 0.480 177.122 176.600 0.070 0.000 1.047 66 E CA 0.734 57.227 56.400 0.155 0.000 0.869 66 E CB 0.190 30.062 29.700 0.287 0.000 0.836 66 E HN 0.923 nan 8.360 nan 0.000 0.520 67 E N -0.069 120.182 120.200 0.083 0.000 2.377 67 E HA 0.049 4.400 4.350 0.002 0.000 0.277 67 E C -1.208 175.442 176.600 0.084 0.000 1.190 67 E CA -0.720 55.713 56.400 0.053 0.000 0.917 67 E CB 0.715 30.422 29.700 0.010 0.000 1.296 67 E HN -0.034 nan 8.360 nan 0.000 0.417 68 R N 1.133 121.673 120.500 0.066 0.000 2.473 68 R HA 0.287 4.629 4.340 0.002 0.000 0.315 68 R C 0.852 177.219 176.300 0.112 0.000 0.972 68 R CA 1.820 57.965 56.100 0.075 0.000 1.047 68 R CB -0.392 29.936 30.300 0.046 0.000 0.932 68 R HN 0.825 nan 8.270 nan 0.000 0.411 69 G N 2.337 111.220 108.800 0.137 0.000 2.179 69 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 69 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 69 G C -0.299 174.798 174.900 0.329 0.000 0.977 69 G CA 0.204 45.422 45.100 0.197 0.000 0.641 69 G HN 0.577 nan 8.290 nan 0.000 0.533 70 V N 0.865 120.939 119.914 0.267 0.000 2.531 70 V HA 0.768 4.890 4.120 0.002 0.000 0.301 70 V C 0.374 176.628 176.094 0.267 0.000 1.034 70 V CA -0.352 62.110 62.300 0.271 0.000 0.865 70 V CB 1.783 33.717 31.823 0.186 0.000 0.995 70 V HN 1.207 nan 8.190 nan 0.000 0.424 71 V N 1.664 121.768 119.914 0.318 0.000 2.914 71 V HA 0.965 5.087 4.120 0.002 0.000 0.314 71 V C -0.115 176.168 176.094 0.314 0.000 1.084 71 V CA -0.583 61.896 62.300 0.298 0.000 0.963 71 V CB 2.197 34.180 31.823 0.266 0.000 1.025 71 V HN 0.956 nan 8.190 nan 0.000 0.432 72 S N 3.302 119.134 115.700 0.220 0.000 2.509 72 S HA 0.812 5.284 4.470 0.002 0.000 0.297 72 S C -0.602 174.069 174.600 0.119 0.000 1.118 72 S CA -0.697 57.567 58.200 0.106 0.000 1.074 72 S CB 1.215 64.423 63.200 0.012 0.000 1.038 72 S HN 0.794 nan 8.310 nan 0.000 0.498 73 I N 2.452 123.066 120.570 0.072 0.000 2.355 73 I HA 0.433 4.604 4.170 0.002 0.000 0.288 73 I C 0.091 176.140 176.117 -0.114 0.000 0.999 73 I CA -0.460 60.785 61.300 -0.091 0.000 1.163 73 I CB 1.379 39.199 38.000 -0.299 0.000 1.316 73 I HN 0.546 nan 8.210 nan 0.000 0.454 74 K N 4.689 124.970 120.400 -0.198 0.000 2.244 74 K HA 0.533 4.854 4.320 0.002 0.000 0.260 74 K C -0.172 176.265 176.600 -0.273 0.000 0.951 74 K CA -0.552 55.495 56.287 -0.400 0.000 0.826 74 K CB 2.042 34.241 32.500 -0.501 0.000 1.108 74 K HN 0.783 nan 8.250 nan 0.000 0.433 75 G N 2.612 111.260 108.800 -0.252 0.000 2.338 75 G HA2 0.186 4.147 3.960 0.002 0.000 0.295 75 G HA3 0.186 4.147 3.960 0.002 0.000 0.295 75 G C 1.015 175.826 174.900 -0.148 0.000 1.132 75 G CA -0.562 44.449 45.100 -0.148 0.000 0.922 75 G HN 0.452 nan 8.290 nan 0.000 0.427 76 V N 2.460 122.295 119.914 -0.132 0.000 2.233 76 V HA -0.272 3.849 4.120 0.002 0.000 0.247 76 V C 2.902 178.933 176.094 -0.105 0.000 1.050 76 V CA 2.370 64.597 62.300 -0.121 0.000 1.010 76 V CB -0.652 31.104 31.823 -0.112 0.000 0.637 76 V HN 0.850 nan 8.190 nan 0.000 0.444 77 C N 0.042 119.264 119.300 -0.129 0.000 2.446 77 C HA -0.033 4.428 4.460 0.002 0.000 0.277 77 C C 3.038 178.038 174.990 0.017 0.000 1.275 77 C CA 0.573 59.519 59.018 -0.120 0.000 1.727 77 C CB -1.427 26.082 27.740 -0.385 0.000 2.010 77 C HN 0.650 nan 8.230 nan 0.000 0.486 78 A N 0.457 123.322 122.820 0.076 0.000 2.015 78 A HA -0.090 4.231 4.320 0.002 0.000 0.219 78 A C 1.275 178.858 177.584 -0.001 0.000 1.163 78 A CA 1.576 53.664 52.037 0.085 0.000 0.646 78 A CB -0.660 18.387 19.000 0.080 0.000 0.806 78 A HN 0.666 nan 8.150 nan 0.000 0.448 79 N N -1.508 117.155 118.700 -0.063 0.000 2.725 79 N HA -0.151 4.591 4.740 0.002 0.000 0.249 79 N C -0.454 174.990 175.510 -0.110 0.000 1.103 79 N CA 0.958 53.952 53.050 -0.093 0.000 0.707 79 N CB -0.850 37.620 38.487 -0.028 0.000 1.043 79 N HN 0.586 nan 8.380 nan 0.000 0.553 80 R N -0.023 120.376 120.500 -0.168 0.000 2.807 80 R HA 0.375 4.716 4.340 0.002 0.000 0.276 80 R C -0.925 175.197 176.300 -0.297 0.000 0.979 80 R CA -0.550 55.481 56.100 -0.115 0.000 0.928 80 R CB 0.899 31.183 30.300 -0.027 0.000 1.191 80 R HN 0.095 nan 8.270 nan 0.000 0.471 81 Y N 1.104 121.385 120.300 -0.032 0.000 2.330 81 Y HA 0.228 4.779 4.550 0.002 0.000 0.336 81 Y C 0.539 176.416 175.900 -0.039 0.000 1.036 81 Y CA -0.912 57.158 58.100 -0.051 0.000 1.125 81 Y CB 0.946 39.356 38.460 -0.084 0.000 1.194 81 Y HN 0.353 nan 8.280 nan 0.000 0.469 82 L N 3.425 124.687 121.223 0.064 0.000 2.525 82 L HA 0.445 4.787 4.340 0.002 0.000 0.278 82 L C -0.109 176.880 176.870 0.199 0.000 1.218 82 L CA 0.313 55.173 54.840 0.034 0.000 0.878 82 L CB -0.326 41.650 42.059 -0.139 0.000 1.127 82 L HN 0.754 nan 8.230 nan 0.000 0.492 83 A N 6.372 129.298 122.820 0.176 0.000 2.572 83 A HA 0.722 5.043 4.320 0.002 0.000 0.295 83 A C -1.104 176.618 177.584 0.231 0.000 1.072 83 A CA -0.669 51.502 52.037 0.224 0.000 0.691 83 A CB 1.377 20.434 19.000 0.096 0.000 1.291 83 A HN 0.761 nan 8.150 nan 0.000 0.404 84 M N 2.214 121.973 119.600 0.264 0.000 2.190 84 M HA 0.409 4.891 4.480 0.002 0.000 0.312 84 M C -0.999 175.469 176.300 0.280 0.000 0.990 84 M CA -0.723 54.745 55.300 0.280 0.000 0.927 84 M CB 1.349 34.215 32.600 0.445 0.000 1.571 84 M HN 0.629 nan 8.290 nan 0.000 0.427 85 K N 2.917 123.370 120.400 0.088 0.000 2.098 85 K HA 0.172 4.494 4.320 0.002 0.000 0.257 85 K C 0.765 177.112 176.600 -0.422 0.000 0.999 85 K CA -0.276 55.976 56.287 -0.058 0.000 0.924 85 K CB 0.636 33.120 32.500 -0.028 0.000 1.028 85 K HN 0.780 nan 8.250 nan 0.000 0.466 86 E N 0.524 120.367 120.200 -0.594 0.000 2.331 86 E HA -0.217 4.134 4.350 0.002 0.000 0.199 86 E C -0.027 176.511 176.600 -0.103 0.000 1.008 86 E CA 1.544 57.536 56.400 -0.680 0.000 0.843 86 E CB -0.071 29.496 29.700 -0.222 0.000 0.761 86 E HN 0.546 nan 8.360 nan 0.000 0.507 87 D N -0.704 119.662 120.400 -0.057 0.000 2.340 87 D HA 0.144 4.785 4.640 0.002 0.000 0.217 87 D C 1.306 177.509 176.300 -0.161 0.000 1.081 87 D CA 0.425 54.413 54.000 -0.020 0.000 0.842 87 D CB 0.697 41.486 40.800 -0.018 0.000 0.934 87 D HN 0.331 nan 8.370 nan 0.000 0.511 88 G N 0.295 108.968 108.800 -0.213 0.000 2.218 88 G HA2 -0.263 3.698 3.960 0.002 0.000 0.216 88 G HA3 -0.263 3.698 3.960 0.002 0.000 0.216 88 G C 0.307 175.145 174.900 -0.102 0.000 0.994 88 G CA -0.445 44.418 45.100 -0.395 0.000 0.637 88 G HN 0.366 nan 8.290 nan 0.000 0.505 89 R N -0.052 120.427 120.500 -0.035 0.000 2.537 89 R HA 0.462 4.803 4.340 0.002 0.000 0.280 89 R C -0.464 175.752 176.300 -0.140 0.000 1.058 89 R CA -0.256 55.847 56.100 0.005 0.000 1.057 89 R CB 0.533 30.854 30.300 0.034 0.000 0.973 89 R HN 0.136 nan 8.270 nan 0.000 0.438 90 L N 5.571 126.493 121.223 -0.502 0.000 2.287 90 L HA 0.470 4.811 4.340 0.002 0.000 0.287 90 L C -1.206 175.443 176.870 -0.370 0.000 1.022 90 L CA -0.351 54.156 54.840 -0.556 0.000 0.814 90 L CB 1.340 42.696 42.059 -1.172 0.000 1.217 90 L HN 0.452 nan 8.230 nan 0.000 0.420 91 L N 2.680 123.817 121.223 -0.144 0.000 2.568 91 L HA 1.022 5.363 4.340 0.002 0.000 0.257 91 L C -0.931 175.931 176.870 -0.014 0.000 1.024 91 L CA -0.956 53.849 54.840 -0.059 0.000 0.854 91 L CB 1.700 43.749 42.059 -0.016 0.000 1.460 91 L HN 0.476 nan 8.230 nan 0.000 0.409 92 A N 0.782 123.606 122.820 0.007 0.000 2.287 92 A HA 0.804 5.125 4.320 0.002 0.000 0.317 92 A C -0.112 177.500 177.584 0.046 0.000 1.220 92 A CA 0.061 52.114 52.037 0.026 0.000 0.835 92 A CB 0.717 19.722 19.000 0.009 0.000 1.180 92 A HN 1.099 nan 8.150 nan 0.000 0.500 93 S N 2.261 118.008 115.700 0.078 0.000 2.565 93 S HA 0.384 4.855 4.470 0.002 0.000 0.290 93 S C 0.569 175.249 174.600 0.133 0.000 1.150 93 S CA -0.606 57.644 58.200 0.083 0.000 1.058 93 S CB 1.371 64.607 63.200 0.060 0.000 1.032 93 S HN 0.629 nan 8.310 nan 0.000 0.510 94 K N 0.509 120.968 120.400 0.099 0.000 2.148 94 K HA 0.013 4.335 4.320 0.002 0.000 0.204 94 K C 0.443 177.132 176.600 0.148 0.000 1.050 94 K CA 0.998 57.358 56.287 0.122 0.000 0.942 94 K CB -0.518 32.026 32.500 0.075 0.000 0.724 94 K HN 0.833 nan 8.250 nan 0.000 0.446 95 C N 0.783 120.128 119.300 0.076 0.000 2.330 95 C HA 0.466 4.928 4.460 0.002 0.000 0.344 95 C C 0.641 175.566 174.990 -0.109 0.000 1.273 95 C CA -1.680 57.339 59.018 0.001 0.000 1.879 95 C CB 0.452 28.186 27.740 -0.010 0.000 2.376 95 C HN -0.101 nan 8.230 nan 0.000 0.534 96 V N 4.092 123.822 119.914 -0.307 0.000 2.572 96 V HA 0.530 4.651 4.120 0.002 0.000 0.291 96 V C 0.916 176.862 176.094 -0.247 0.000 1.039 96 V CA 1.145 63.127 62.300 -0.530 0.000 1.055 96 V CB 0.983 32.298 31.823 -0.846 0.000 0.969 96 V HN 1.216 nan 8.190 nan 0.000 0.482 97 T N 0.589 115.010 114.554 -0.223 0.000 2.754 97 T HA 0.259 4.610 4.350 0.002 0.000 0.296 97 T C 0.676 175.359 174.700 -0.028 0.000 1.205 97 T CA -0.046 62.010 62.100 -0.072 0.000 1.009 97 T CB 1.691 70.538 68.868 -0.035 0.000 1.368 97 T HN 0.653 nan 8.240 nan 0.000 0.509 98 D N -0.438 120.024 120.400 0.103 0.000 2.371 98 D HA -0.075 4.567 4.640 0.002 0.000 0.221 98 D C 0.819 177.124 176.300 0.008 0.000 0.986 98 D CA 0.647 54.769 54.000 0.202 0.000 0.899 98 D CB 0.086 40.924 40.800 0.063 0.000 0.902 98 D HN 0.758 nan 8.370 nan 0.000 0.530 99 E N -0.692 119.455 120.200 -0.088 0.000 2.465 99 E HA 0.075 4.426 4.350 0.002 0.000 0.191 99 E C 0.892 177.314 176.600 -0.296 0.000 1.053 99 E CA -0.215 56.105 56.400 -0.132 0.000 0.869 99 E CB 0.338 30.073 29.700 0.059 0.000 0.977 99 E HN 0.335 nan 8.360 nan 0.000 0.483 100 C N 0.627 119.654 119.300 -0.455 0.000 2.673 100 C HA 0.239 4.700 4.460 0.002 0.000 0.274 100 C C 0.233 174.584 174.990 -1.066 0.000 1.276 100 C CA -0.503 58.125 59.018 -0.651 0.000 1.701 100 C CB -1.438 25.977 27.740 -0.541 0.000 1.836 100 C HN 0.126 nan 8.230 nan 0.000 0.596 101 F N 0.393 119.966 119.950 -0.629 0.000 2.443 101 F HA 0.673 5.201 4.527 0.002 0.000 0.335 101 F C -0.159 175.057 175.800 -0.973 0.000 1.104 101 F CA -0.933 56.733 58.000 -0.556 0.000 1.013 101 F CB 0.702 39.480 39.000 -0.369 0.000 1.136 101 F HN -0.059 nan 8.300 nan 0.000 0.470 102 F N 1.493 121.415 119.950 -0.048 0.000 2.599 102 F HA 0.548 5.076 4.527 0.002 0.000 0.311 102 F C -0.944 174.766 175.800 -0.150 0.000 1.076 102 F CA -1.235 56.672 58.000 -0.154 0.000 0.937 102 F CB 1.313 40.352 39.000 0.065 0.000 1.282 102 F HN 0.100 nan 8.300 nan 0.000 0.460 103 F N 1.140 121.268 119.950 0.296 0.000 2.420 103 F HA 0.300 4.829 4.527 0.004 0.000 0.352 103 F C 0.411 176.330 175.800 0.198 0.000 1.108 103 F CA -1.054 57.063 58.000 0.195 0.000 1.162 103 F CB 0.906 39.969 39.000 0.105 0.000 1.118 103 F HN 0.418 nan 8.300 nan 0.000 0.510 104 E N 4.501 124.924 120.200 0.372 0.000 2.174 104 E HA 0.379 4.730 4.350 0.002 0.000 0.282 104 E C -0.691 175.961 176.600 0.087 0.000 0.992 104 E CA -0.727 55.755 56.400 0.137 0.000 0.803 104 E CB 0.958 30.790 29.700 0.220 0.000 1.090 104 E HN 0.705 nan 8.360 nan 0.000 0.396 105 R N 4.868 125.364 120.500 -0.006 0.000 2.628 105 R HA 0.294 4.635 4.340 0.002 0.000 0.288 105 R C -1.609 174.702 176.300 0.018 0.000 0.980 105 R CA -0.876 55.248 56.100 0.041 0.000 0.891 105 R CB 1.079 31.431 30.300 0.086 0.000 1.188 105 R HN 0.516 nan 8.270 nan 0.000 0.450 106 L N 4.404 125.649 121.223 0.036 0.000 2.312 106 L HA 0.266 4.607 4.340 0.002 0.000 0.287 106 L C -0.228 176.676 176.870 0.057 0.000 1.091 106 L CA 0.087 54.954 54.840 0.044 0.000 0.846 106 L CB 0.592 42.673 42.059 0.038 0.000 1.219 106 L HN 0.616 nan 8.230 nan 0.000 0.439 107 E N 1.788 122.037 120.200 0.081 0.000 2.410 107 E HA 0.013 4.364 4.350 0.002 0.000 0.255 107 E C 1.300 177.947 176.600 0.078 0.000 1.194 107 E CA 0.670 57.121 56.400 0.086 0.000 0.955 107 E CB 0.760 30.526 29.700 0.110 0.000 0.988 107 E HN 0.719 nan 8.360 nan 0.000 0.461 108 S N 1.023 116.764 115.700 0.068 0.000 2.419 108 S HA -0.210 4.261 4.470 0.002 0.000 0.233 108 S C 1.035 175.678 174.600 0.073 0.000 1.016 108 S CA 1.426 59.660 58.200 0.057 0.000 0.974 108 S CB -0.314 62.911 63.200 0.043 0.000 0.786 108 S HN 0.527 nan 8.310 nan 0.000 0.492 109 N N 1.479 120.248 118.700 0.115 0.000 2.461 109 N HA 0.065 4.806 4.740 0.002 0.000 0.188 109 N C 0.007 175.621 175.510 0.173 0.000 1.134 109 N CA 0.501 53.652 53.050 0.168 0.000 0.878 109 N CB -0.808 37.819 38.487 0.234 0.000 0.972 109 N HN 0.343 nan 8.380 nan 0.000 0.456 110 N N -1.986 116.775 118.700 0.101 0.000 2.882 110 N HA -0.190 4.551 4.740 0.002 0.000 0.249 110 N C -1.436 173.995 175.510 -0.132 0.000 1.079 110 N CA 0.585 53.625 53.050 -0.016 0.000 0.800 110 N CB -1.778 36.662 38.487 -0.078 0.000 1.124 110 N HN 0.448 nan 8.380 nan 0.000 0.557 111 Y N 0.466 120.798 120.300 0.055 0.000 2.453 111 Y HA 0.508 5.059 4.550 0.001 0.000 0.326 111 Y C 1.053 176.995 175.900 0.070 0.000 1.186 111 Y CA -0.657 57.493 58.100 0.083 0.000 1.200 111 Y CB 0.944 39.449 38.460 0.075 0.000 1.247 111 Y HN -0.074 nan 8.280 nan 0.000 0.482 112 N N -0.168 118.689 118.700 0.261 0.000 2.489 112 N HA 0.535 5.277 4.740 0.002 0.000 0.284 112 N C -0.855 174.700 175.510 0.076 0.000 1.158 112 N CA -0.589 52.511 53.050 0.084 0.000 0.965 112 N CB 1.358 39.856 38.487 0.019 0.000 1.195 112 N HN 0.603 nan 8.380 nan 0.000 0.506 113 T N -2.131 112.333 114.554 -0.151 0.000 2.906 113 T HA 0.575 4.927 4.350 0.002 0.000 0.295 113 T C -1.517 172.989 174.700 -0.323 0.000 1.061 113 T CA -0.647 61.459 62.100 0.010 0.000 1.000 113 T CB 0.697 69.710 68.868 0.242 0.000 1.103 113 T HN 0.291 nan 8.240 nan 0.000 0.486 114 Y N 0.566 121.116 120.300 0.416 0.000 2.363 114 Y HA 0.581 5.133 4.550 0.003 0.000 0.325 114 Y C 0.412 176.513 175.900 0.336 0.000 0.984 114 Y CA -0.953 57.304 58.100 0.262 0.000 1.248 114 Y CB 1.596 40.017 38.460 -0.064 0.000 1.116 114 Y HN 0.668 nan 8.280 nan 0.000 0.470 115 R N 1.545 122.276 120.500 0.385 0.000 2.460 115 R HA 0.509 4.851 4.340 0.002 0.000 0.303 115 R C -0.110 176.297 176.300 0.178 0.000 0.968 115 R CA -0.600 55.571 56.100 0.119 0.000 0.889 115 R CB 1.242 31.530 30.300 -0.020 0.000 1.123 115 R HN 0.612 nan 8.270 nan 0.000 0.455 116 S N 2.840 118.635 115.700 0.159 0.000 2.515 116 S HA 0.009 4.480 4.470 0.002 0.000 0.285 116 S C 1.197 175.590 174.600 -0.345 0.000 1.265 116 S CA -0.054 58.116 58.200 -0.049 0.000 1.079 116 S CB 0.650 63.931 63.200 0.135 0.000 0.877 116 S HN 0.770 nan 8.310 nan 0.000 0.493 117 R N 3.667 123.769 120.500 -0.663 0.000 2.148 117 R HA -0.034 4.308 4.340 0.002 0.000 0.227 117 R C 2.076 178.139 176.300 -0.395 0.000 1.103 117 R CA 1.294 56.963 56.100 -0.718 0.000 0.983 117 R CB -0.021 29.821 30.300 -0.763 0.000 0.874 117 R HN 0.681 nan 8.270 nan 0.000 0.451 118 K N -0.571 119.534 120.400 -0.491 0.000 2.056 118 K HA -0.043 4.279 4.320 0.002 0.000 0.205 118 K C 0.041 176.232 176.600 -0.683 0.000 1.035 118 K CA 0.738 56.627 56.287 -0.664 0.000 0.955 118 K CB 0.191 32.032 32.500 -1.098 0.000 0.769 118 K HN 0.073 nan 8.250 nan 0.000 0.447 119 Y N 1.950 122.099 120.300 -0.252 0.000 2.826 119 Y HA 0.039 4.591 4.550 0.002 0.000 0.371 119 Y C 1.282 176.915 175.900 -0.444 0.000 1.252 119 Y CA -0.147 57.661 58.100 -0.487 0.000 1.813 119 Y CB -0.727 37.427 38.460 -0.510 0.000 1.913 119 Y HN 0.225 nan 8.280 nan 0.000 0.447 120 T N -3.260 111.155 114.554 -0.232 0.000 2.883 120 T HA -0.292 4.059 4.350 0.002 0.000 0.266 120 T C 1.433 176.091 174.700 -0.069 0.000 1.103 120 T CA 1.928 63.974 62.100 -0.090 0.000 1.125 120 T CB -0.419 68.447 68.868 -0.002 0.000 0.819 120 T HN 0.505 nan 8.240 nan 0.000 0.536 121 S N -2.055 113.562 115.700 -0.137 0.000 2.539 121 S HA 0.311 4.782 4.470 0.002 0.000 0.221 121 S C -0.337 174.462 174.600 0.332 0.000 0.987 121 S CA -1.061 57.180 58.200 0.068 0.000 0.929 121 S CB -0.089 63.190 63.200 0.133 0.000 0.832 121 S HN 0.520 nan 8.310 nan 0.000 0.492 122 W N 1.759 123.057 121.300 -0.004 0.000 2.433 122 W HA 0.644 5.305 4.660 0.002 0.000 0.315 122 W C -0.633 175.856 176.519 -0.050 0.000 1.087 122 W CA -2.084 55.303 57.345 0.070 0.000 1.205 122 W CB -0.069 29.481 29.460 0.150 0.000 1.288 122 W HN 0.062 nan 8.180 nan 0.000 0.504 123 Y N 0.405 120.955 120.300 0.417 0.000 2.509 123 Y HA 0.457 5.008 4.550 0.001 0.000 0.341 123 Y C 0.345 176.424 175.900 0.300 0.000 1.038 123 Y CA -1.316 56.997 58.100 0.355 0.000 1.089 123 Y CB 1.064 39.699 38.460 0.292 0.000 1.241 123 Y HN -0.075 nan 8.280 nan 0.000 0.468 124 V N 2.640 122.826 119.914 0.453 0.000 2.572 124 V HA 0.555 4.676 4.120 0.002 0.000 0.291 124 V C 0.105 176.501 176.094 0.504 0.000 1.039 124 V CA 0.213 62.673 62.300 0.267 0.000 1.055 124 V CB 0.089 31.879 31.823 -0.055 0.000 0.969 124 V HN 0.843 nan 8.190 nan 0.000 0.482 125 A N 5.681 128.753 122.820 0.419 0.000 2.608 125 A HA 0.855 5.176 4.320 0.002 0.000 0.292 125 A C -1.530 176.215 177.584 0.268 0.000 1.066 125 A CA -0.606 51.655 52.037 0.375 0.000 0.676 125 A CB 1.403 20.533 19.000 0.216 0.000 1.277 125 A HN 0.647 nan 8.150 nan 0.000 0.413 126 L N 1.265 122.554 121.223 0.110 0.000 2.386 126 L HA 0.468 4.809 4.340 0.002 0.000 0.271 126 L C -0.084 176.767 176.870 -0.032 0.000 0.993 126 L CA -0.784 54.080 54.840 0.041 0.000 0.819 126 L CB 2.336 44.401 42.059 0.010 0.000 1.294 126 L HN 0.791 nan 8.230 nan 0.000 0.414 127 K N 1.426 121.783 120.400 -0.072 0.000 2.219 127 K HA 0.245 4.566 4.320 0.002 0.000 0.258 127 K C 0.685 177.276 176.600 -0.016 0.000 1.008 127 K CA -0.493 55.753 56.287 -0.067 0.000 0.928 127 K CB 0.885 33.322 32.500 -0.105 0.000 0.983 127 K HN 0.465 nan 8.250 nan 0.000 0.484 128 R N 0.224 120.753 120.500 0.048 0.000 2.303 128 R HA -0.109 4.232 4.340 0.002 0.000 0.225 128 R C 1.751 178.199 176.300 0.246 0.000 1.114 128 R CA 1.600 57.810 56.100 0.183 0.000 1.007 128 R CB -0.447 29.895 30.300 0.069 0.000 0.861 128 R HN 0.738 nan 8.270 nan 0.000 0.471 129 T N -3.712 110.851 114.554 0.016 0.000 3.129 129 T HA 0.202 4.553 4.350 0.002 0.000 0.251 129 T C 1.466 175.972 174.700 -0.324 0.000 1.117 129 T CA 0.395 62.465 62.100 -0.049 0.000 1.034 129 T CB 0.661 69.474 68.868 -0.093 0.000 0.968 129 T HN 0.364 nan 8.240 nan 0.000 0.526 130 G N 0.607 108.855 108.800 -0.920 0.000 2.176 130 G HA2 -0.222 3.739 3.960 0.002 0.000 0.253 130 G HA3 -0.222 3.739 3.960 0.002 0.000 0.253 130 G C 0.023 174.553 174.900 -0.617 0.000 0.979 130 G CA -0.057 44.140 45.100 -1.504 0.000 0.641 130 G HN 0.606 nan 8.290 nan 0.000 0.530 131 Q N -0.261 119.308 119.800 -0.385 0.000 2.256 131 Q HA 0.541 4.882 4.340 0.002 0.000 0.232 131 Q C 0.529 176.414 176.000 -0.192 0.000 0.965 131 Q CA -0.602 55.044 55.803 -0.261 0.000 0.908 131 Q CB 0.668 29.237 28.738 -0.282 0.000 1.209 131 Q HN 0.683 nan 8.270 nan 0.000 0.489 132 Y N -1.269 118.970 120.300 -0.102 0.000 2.300 132 Y HA 0.420 4.971 4.550 0.002 0.000 0.328 132 Y C 0.023 175.891 175.900 -0.054 0.000 1.270 132 Y CA -0.821 57.245 58.100 -0.057 0.000 1.352 132 Y CB 0.584 39.034 38.460 -0.016 0.000 1.286 132 Y HN 0.351 nan 8.280 nan 0.000 0.536 133 K N 4.064 124.597 120.400 0.221 0.000 2.183 133 K HA 0.357 4.678 4.320 0.002 0.000 0.274 133 K C -0.836 175.900 176.600 0.227 0.000 1.009 133 K CA -0.633 55.709 56.287 0.091 0.000 0.888 133 K CB 0.664 33.182 32.500 0.029 0.000 1.078 133 K HN 0.961 nan 8.250 nan 0.000 0.459 134 L N 3.797 125.060 121.223 0.067 0.000 2.559 134 L HA -0.086 4.255 4.340 0.002 0.000 0.282 134 L C 1.814 178.629 176.870 -0.092 0.000 1.232 134 L CA 0.350 55.221 54.840 0.051 0.000 0.885 134 L CB 0.547 42.561 42.059 -0.074 0.000 1.131 134 L HN 1.065 nan 8.230 nan 0.000 0.498 135 G N 1.260 109.928 108.800 -0.220 0.000 2.476 135 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 135 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 135 G C 1.490 175.844 174.900 -0.910 0.000 1.164 135 G CA 0.993 45.840 45.100 -0.421 0.000 0.768 135 G HN 0.760 nan 8.290 nan 0.000 0.560 136 S N -0.049 114.923 115.700 -1.213 0.000 2.547 136 S HA 0.058 4.529 4.470 0.002 0.000 0.235 136 S C 1.674 176.093 174.600 -0.301 0.000 0.980 136 S CA 1.144 58.808 58.200 -0.893 0.000 0.941 136 S CB 0.009 62.858 63.200 -0.585 0.000 0.763 136 S HN 0.513 nan 8.310 nan 0.000 0.532 137 K N 1.618 121.892 120.400 -0.210 0.000 2.358 137 K HA 0.117 4.438 4.320 0.002 0.000 0.200 137 K C 0.487 177.084 176.600 -0.005 0.000 1.030 137 K CA 0.269 56.512 56.287 -0.073 0.000 1.097 137 K CB 0.668 33.127 32.500 -0.068 0.000 0.862 137 K HN 0.564 nan 8.250 nan 0.000 0.534 138 T N -1.309 113.264 114.554 0.032 0.000 2.918 138 T HA 0.682 5.033 4.350 0.002 0.000 0.283 138 T C 0.432 175.278 174.700 0.244 0.000 1.001 138 T CA -0.578 61.609 62.100 0.144 0.000 1.041 138 T CB 1.919 70.947 68.868 0.268 0.000 1.028 138 T HN 0.167 nan 8.240 nan 0.000 0.511 139 G N 0.979 109.882 108.800 0.171 0.000 2.368 139 G HA2 0.545 4.507 3.960 0.002 0.000 0.293 139 G HA3 0.545 4.507 3.960 0.002 0.000 0.293 139 G C -3.467 171.406 174.900 -0.046 0.000 1.467 139 G CA -1.195 44.012 45.100 0.178 0.000 0.804 139 G HN 0.662 nan 8.290 nan 0.000 0.535 140 P HA 0.406 nan 4.420 nan 0.000 0.268 140 P C 1.040 178.306 177.300 -0.057 0.000 1.205 140 P CA 1.563 64.620 63.100 -0.072 0.000 0.771 140 P CB 1.253 32.982 31.700 0.048 0.000 0.858 141 G N 1.393 110.140 108.800 -0.089 0.000 2.259 141 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 141 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 141 G C 0.021 174.866 174.900 -0.092 0.000 1.001 141 G CA -0.407 44.653 45.100 -0.067 0.000 0.627 141 G HN 0.569 nan 8.290 nan 0.000 0.501 142 Q N 0.346 120.076 119.800 -0.118 0.000 2.299 142 Q HA 0.588 4.930 4.340 0.002 0.000 0.246 142 Q C 1.122 177.022 176.000 -0.166 0.000 0.935 142 Q CA -0.201 55.529 55.803 -0.122 0.000 0.887 142 Q CB 1.241 29.917 28.738 -0.102 0.000 1.223 142 Q HN 0.307 nan 8.270 nan 0.000 0.439 143 K N 1.074 121.376 120.400 -0.163 0.000 2.097 143 K HA -0.128 4.194 4.320 0.002 0.000 0.205 143 K C 1.882 178.335 176.600 -0.246 0.000 1.050 143 K CA 1.121 57.277 56.287 -0.217 0.000 0.938 143 K CB -0.124 32.261 32.500 -0.192 0.000 0.718 143 K HN 0.711 nan 8.250 nan 0.000 0.442 144 A N 1.796 124.506 122.820 -0.183 0.000 2.093 144 A HA -0.186 4.135 4.320 0.002 0.000 0.222 144 A C 2.023 179.482 177.584 -0.209 0.000 1.162 144 A CA 1.691 53.626 52.037 -0.170 0.000 0.655 144 A CB -0.904 18.047 19.000 -0.081 0.000 0.805 144 A HN 0.548 nan 8.150 nan 0.000 0.461 145 I N -3.717 116.735 120.570 -0.197 0.000 3.783 145 I HA 0.293 4.464 4.170 0.002 0.000 0.310 145 I C 0.020 176.067 176.117 -0.118 0.000 1.274 145 I CA -0.175 61.063 61.300 -0.103 0.000 1.294 145 I CB -0.049 37.804 38.000 -0.244 0.000 1.051 145 I HN 0.008 nan 8.210 nan 0.000 0.435 146 L N 2.293 123.339 121.223 -0.295 0.000 2.290 146 L HA 0.422 4.764 4.340 0.002 0.000 0.284 146 L C -0.981 175.736 176.870 -0.255 0.000 1.078 146 L CA -0.091 54.625 54.840 -0.207 0.000 0.815 146 L CB 0.583 42.391 42.059 -0.417 0.000 1.162 146 L HN 0.027 nan 8.230 nan 0.000 0.435 147 F N 3.549 123.660 119.950 0.267 0.000 2.603 147 F HA 0.594 5.122 4.527 0.002 0.000 0.317 147 F C -0.454 175.635 175.800 0.481 0.000 1.066 147 F CA -0.856 57.353 58.000 0.347 0.000 0.941 147 F CB 1.969 41.188 39.000 0.366 0.000 1.291 147 F HN 0.141 nan 8.300 nan 0.000 0.472 148 L N 4.642 126.280 121.223 0.691 0.000 2.415 148 L HA 0.641 4.982 4.340 0.002 0.000 0.268 148 L C -2.818 174.302 176.870 0.415 0.000 0.984 148 L CA -2.147 52.968 54.840 0.457 0.000 0.853 148 L CB 1.444 43.777 42.059 0.457 0.000 1.215 148 L HN 0.163 nan 8.230 nan 0.000 0.419 149 P HA 0.441 nan 4.420 nan 0.000 0.275 149 P C -1.053 176.357 177.300 0.183 0.000 1.227 149 P CA -0.083 63.169 63.100 0.253 0.000 0.781 149 P CB 0.960 32.781 31.700 0.202 0.000 0.906 150 M N 1.218 120.925 119.600 0.177 0.000 2.593 150 M HA 0.580 5.061 4.480 0.002 0.000 0.290 150 M C -0.103 176.235 176.300 0.063 0.000 1.244 150 M CA -0.283 55.084 55.300 0.111 0.000 0.857 150 M CB 2.258 34.936 32.600 0.131 0.000 1.738 150 M HN 0.341 nan 8.290 nan 0.000 0.461 151 S N -0.168 115.550 115.700 0.030 0.000 4.159 151 S HA 0.402 4.873 4.470 0.002 0.000 0.637 151 S C -1.505 173.098 174.600 0.005 0.000 1.303 151 S CA -0.561 57.641 58.200 0.005 0.000 1.609 151 S CB -0.921 62.267 63.200 -0.020 0.000 0.328 151 S HN 2.126 nan 8.310 nan 0.000 1.573 152 A N -0.017 122.801 122.820 -0.004 0.000 2.437 152 A HA 0.572 4.894 4.320 0.002 0.000 0.606 152 A C -0.964 176.613 177.584 -0.013 0.000 0.363 152 A CA 0.418 52.453 52.037 -0.003 0.000 0.286 152 A CB -0.455 18.546 19.000 0.002 0.000 3.420 152 A HN 1.563 nan 8.150 nan 0.000 0.498 153 K N -0.511 119.881 120.400 -0.013 0.000 4.586 153 K HA 0.405 4.726 4.320 0.002 0.000 0.588 153 K C 0.041 176.629 176.600 -0.020 0.000 1.138 153 K CA 0.306 56.582 56.287 -0.018 0.000 0.957 153 K CB 0.033 32.519 32.500 -0.024 0.000 1.322 153 K HN 2.194 nan 8.250 nan 0.000 0.567 154 S N 0.000 115.689 115.700 -0.019 0.000 2.498 154 S HA 0.000 4.471 4.470 0.002 0.000 0.327 154 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 154 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517