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 3q2d_1_B DATA FIRST_RESID 27 DATA SEQUENCE TDENVIALCH QAKTPVGNTD AIFIYPRFIP IARKTLKEQG TPEIRICTST DATA SEQUENCE NFPHGNDDID IALAETRAAI AYGADSVAVV FPYRALMAGN EQVGFDLVKA DATA SEQUENCE CKEACAAANV LLAVIIETGE LKDEALIRKA SEISIKAGAD NIVTSTGKVA DATA SEQUENCE VGATPESARI MMEVIRDMGV EKTVGFIPVG GVRTAEDAQK YLAIADELFG DATA SEQUENCE ADWADARHYA FGASASLLAS LLKALGH 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.357 174.700 -0.571 0.000 1.109 27 T CA 0.000 61.936 62.100 -0.274 0.000 1.349 27 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 28 D N 0.914 121.169 120.400 -0.241 0.000 2.097 28 D HA 0.003 4.641 4.640 -0.003 0.000 0.195 28 D C 2.481 178.667 176.300 -0.191 0.000 0.989 28 D CA 2.320 56.215 54.000 -0.175 0.000 0.827 28 D CB -0.587 40.223 40.800 0.018 0.000 0.966 28 D HN 0.907 nan 8.370 nan 0.000 0.456 29 E N 0.628 120.749 120.200 -0.131 0.000 2.049 29 E HA -0.293 4.055 4.350 -0.003 0.000 0.198 29 E C 1.949 178.463 176.600 -0.143 0.000 1.007 29 E CA 2.119 58.456 56.400 -0.105 0.000 0.809 29 E CB -1.926 27.735 29.700 -0.063 0.000 0.749 29 E HN 0.567 nan 8.360 nan 0.000 0.450 30 N N -0.101 118.490 118.700 -0.180 0.000 2.396 30 N HA 0.088 4.826 4.740 -0.003 0.000 0.180 30 N C 2.223 177.598 175.510 -0.224 0.000 1.028 30 N CA 1.333 54.278 53.050 -0.175 0.000 0.893 30 N CB -0.328 38.075 38.487 -0.141 0.000 0.967 30 N HN 0.324 nan 8.380 nan 0.000 0.440 31 V N 0.223 119.946 119.914 -0.319 0.000 2.649 31 V HA 0.028 4.146 4.120 -0.003 0.000 0.248 31 V C 2.217 178.165 176.094 -0.242 0.000 1.054 31 V CA 0.695 62.812 62.300 -0.306 0.000 1.073 31 V CB -0.239 31.339 31.823 -0.408 0.000 0.699 31 V HN 0.593 nan 8.190 nan 0.000 0.463 32 I N 0.405 120.831 120.570 -0.240 0.000 2.133 32 I HA -0.214 3.955 4.170 -0.003 0.000 0.238 32 I C 2.703 178.570 176.117 -0.417 0.000 1.074 32 I CA 1.529 62.649 61.300 -0.299 0.000 1.342 32 I CB -0.546 37.326 38.000 -0.213 0.000 1.053 32 I HN 0.276 nan 8.210 nan 0.000 0.404 33 A N 0.615 123.288 122.820 -0.245 0.000 1.917 33 A HA -0.277 4.042 4.320 -0.003 0.000 0.219 33 A C 2.276 179.788 177.584 -0.119 0.000 1.182 33 A CA 1.927 53.882 52.037 -0.136 0.000 0.633 33 A CB -1.042 17.927 19.000 -0.052 0.000 0.819 33 A HN 0.429 nan 8.150 nan 0.000 0.448 34 L N -0.243 120.900 121.223 -0.135 0.000 2.043 34 L HA -0.233 4.106 4.340 -0.003 0.000 0.212 34 L C 2.478 179.290 176.870 -0.097 0.000 1.075 34 L CA 2.411 57.191 54.840 -0.101 0.000 0.752 34 L CB -0.709 41.282 42.059 -0.113 0.000 0.891 34 L HN 0.491 nan 8.230 nan 0.000 0.432 35 C N -0.952 118.247 119.300 -0.168 0.000 2.440 35 C HA -0.127 4.331 4.460 -0.003 0.000 0.278 35 C C 2.598 177.564 174.990 -0.039 0.000 1.295 35 C CA 0.525 59.464 59.018 -0.133 0.000 1.738 35 C CB -1.386 26.238 27.740 -0.194 0.000 1.987 35 C HN 0.631 nan 8.230 nan 0.000 0.492 36 H N 0.558 119.609 119.070 -0.032 0.000 2.326 36 H HA -0.104 4.451 4.556 -0.003 0.000 0.301 36 H C 2.279 177.590 175.328 -0.028 0.000 1.081 36 H CA 1.360 57.392 56.048 -0.027 0.000 1.334 36 H CB -0.857 28.890 29.762 -0.025 0.000 1.385 36 H HN 0.600 nan 8.280 nan 0.000 0.504 37 Q N 0.016 119.867 119.800 0.085 0.000 2.197 37 Q HA -0.127 4.212 4.340 -0.003 0.000 0.207 37 Q C 2.335 178.343 176.000 0.013 0.000 0.984 37 Q CA 1.305 57.126 55.803 0.031 0.000 0.869 37 Q CB -0.068 28.674 28.738 0.005 0.000 0.906 37 Q HN 0.450 nan 8.270 nan 0.000 0.426 38 A N 0.963 123.790 122.820 0.011 0.000 2.014 38 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 38 A C 1.179 178.764 177.584 0.002 0.000 1.163 38 A CA 0.504 52.541 52.037 0.001 0.000 0.652 38 A CB -0.042 18.955 19.000 -0.005 0.000 0.808 38 A HN 0.056 nan 8.150 nan 0.000 0.449 39 K N 1.796 122.206 120.400 0.016 0.000 2.250 39 K HA 0.246 4.564 4.320 -0.003 0.000 0.285 39 K C -0.188 176.404 176.600 -0.013 0.000 1.097 39 K CA 0.235 56.526 56.287 0.006 0.000 0.913 39 K CB 0.136 32.650 32.500 0.023 0.000 1.179 39 K HN 0.429 nan 8.250 nan 0.000 0.462 40 T N 0.612 115.145 114.554 -0.035 0.000 2.938 40 T HA 0.440 4.789 4.350 -0.003 0.000 0.285 40 T C -1.952 172.695 174.700 -0.090 0.000 1.028 40 T CA -1.769 60.293 62.100 -0.063 0.000 1.005 40 T CB 1.425 70.243 68.868 -0.083 0.000 1.157 40 T HN 0.255 nan 8.240 nan 0.000 0.550 41 P HA 0.098 nan 4.420 nan 0.000 0.229 41 P C 1.191 178.384 177.300 -0.179 0.000 1.160 41 P CA 0.311 63.320 63.100 -0.150 0.000 0.777 41 P CB -0.151 31.445 31.700 -0.173 0.000 0.814 42 V N -5.086 114.695 119.914 -0.221 0.000 3.542 42 V HA 0.634 4.753 4.120 -0.003 0.000 0.296 42 V C 0.718 176.767 176.094 -0.075 0.000 1.364 42 V CA 0.257 62.470 62.300 -0.145 0.000 1.118 42 V CB -0.631 31.093 31.823 -0.165 0.000 0.972 42 V HN 0.220 nan 8.190 nan 0.000 0.430 43 G N 0.374 109.136 108.800 -0.064 0.000 2.354 43 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.582 43 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.582 43 G C -1.466 173.414 174.900 -0.034 0.000 1.316 43 G CA -0.576 44.501 45.100 -0.037 0.000 0.995 43 G HN 0.340 nan 8.290 nan 0.000 0.573 44 N N 0.534 119.222 118.700 -0.019 0.000 2.443 44 N HA 0.647 5.385 4.740 -0.003 0.000 0.295 44 N C 0.766 176.272 175.510 -0.007 0.000 1.076 44 N CA 0.253 53.296 53.050 -0.013 0.000 0.919 44 N CB 1.534 40.017 38.487 -0.007 0.000 1.176 44 N HN 1.042 nan 8.380 nan 0.000 0.487 45 T N -2.343 112.208 114.554 -0.004 0.000 2.855 45 T HA -0.018 4.331 4.350 -0.003 0.000 0.314 45 T C 0.916 175.619 174.700 0.006 0.000 1.077 45 T CA -0.193 61.911 62.100 0.006 0.000 1.095 45 T CB 0.699 69.571 68.868 0.007 0.000 0.987 45 T HN 0.474 nan 8.240 nan 0.000 0.546 46 D N 1.070 121.477 120.400 0.012 0.000 2.178 46 D HA 0.178 4.817 4.640 -0.003 0.000 0.202 46 D C 0.610 176.907 176.300 -0.004 0.000 0.974 46 D CA 1.211 55.212 54.000 0.002 0.000 0.841 46 D CB -0.022 40.779 40.800 0.001 0.000 0.953 46 D HN 0.957 nan 8.370 nan 0.000 0.478 47 A N -0.891 121.929 122.820 0.000 0.000 2.588 47 A HA 0.614 4.932 4.320 -0.003 0.000 0.290 47 A C -1.072 176.515 177.584 0.006 0.000 1.136 47 A CA -0.790 51.246 52.037 -0.001 0.000 0.681 47 A CB 0.674 19.672 19.000 -0.002 0.000 1.282 47 A HN 0.243 nan 8.150 nan 0.000 0.421 48 I N -2.793 117.780 120.570 0.006 0.000 3.023 48 I HA 0.911 5.080 4.170 -0.003 0.000 0.312 48 I C -1.051 175.099 176.117 0.055 0.000 1.056 48 I CA -1.012 60.296 61.300 0.013 0.000 1.033 48 I CB 2.171 40.154 38.000 -0.028 0.000 1.233 48 I HN 0.678 nan 8.210 nan 0.000 0.462 49 F N 5.273 125.147 119.950 -0.127 0.000 2.539 49 F HA 0.775 5.301 4.527 -0.002 0.000 0.328 49 F C -1.047 174.618 175.800 -0.226 0.000 1.148 49 F CA -0.561 57.334 58.000 -0.176 0.000 0.940 49 F CB 1.311 40.201 39.000 -0.184 0.000 1.194 49 F HN 0.584 nan 8.300 nan 0.000 0.438 50 I N 1.448 121.544 120.570 -0.789 0.000 3.093 50 I HA 0.491 4.659 4.170 -0.003 0.000 0.308 50 I C -1.697 174.010 176.117 -0.685 0.000 1.303 50 I CA -1.288 59.643 61.300 -0.614 0.000 0.975 50 I CB 1.735 39.596 38.000 -0.232 0.000 1.286 50 I HN 0.383 nan 8.210 nan 0.000 0.459 51 Y N 2.396 122.550 120.300 -0.243 0.000 2.480 51 Y HA 0.239 4.788 4.550 -0.002 0.000 0.338 51 Y C -1.554 174.154 175.900 -0.320 0.000 1.220 51 Y CA -1.136 56.810 58.100 -0.257 0.000 1.430 51 Y CB 0.040 38.446 38.460 -0.089 0.000 1.311 51 Y HN 0.435 nan 8.280 nan 0.000 0.575 52 P HA -0.222 nan 4.420 nan 0.000 0.217 52 P C 1.010 177.720 177.300 -0.983 0.000 1.148 52 P CA 1.894 64.736 63.100 -0.429 0.000 0.828 52 P CB 0.042 31.631 31.700 -0.185 0.000 0.783 53 R N -1.357 118.600 120.500 -0.905 0.000 2.293 53 R HA -0.023 4.316 4.340 -0.003 0.000 0.219 53 R C 1.070 176.841 176.300 -0.882 0.000 1.091 53 R CA 1.141 56.579 56.100 -1.103 0.000 1.004 53 R CB -1.208 28.605 30.300 -0.811 0.000 0.865 53 R HN 0.157 nan 8.270 nan 0.000 0.469 54 F N 0.715 120.452 119.950 -0.354 0.000 2.727 54 F HA 0.322 4.848 4.527 -0.002 0.000 0.302 54 F C 1.700 177.375 175.800 -0.209 0.000 1.097 54 F CA -0.724 57.146 58.000 -0.217 0.000 1.330 54 F CB -0.035 38.877 39.000 -0.145 0.000 1.084 54 F HN -0.129 nan 8.300 nan 0.000 0.578 55 I N 1.026 121.490 120.570 -0.178 0.000 2.163 55 I HA -0.233 3.936 4.170 -0.003 0.000 0.243 55 I C -0.416 175.694 176.117 -0.012 0.000 1.085 55 I CA 1.558 62.803 61.300 -0.091 0.000 1.347 55 I CB -1.405 36.532 38.000 -0.106 0.000 1.044 55 I HN 0.035 nan 8.210 nan 0.000 0.408 56 P HA -0.168 nan 4.420 nan 0.000 0.215 56 P C 1.847 179.168 177.300 0.036 0.000 1.157 56 P CA 1.170 64.300 63.100 0.049 0.000 0.863 56 P CB 0.034 31.783 31.700 0.082 0.000 0.787 57 I N -0.008 120.590 120.570 0.046 0.000 2.226 57 I HA -0.207 3.962 4.170 -0.003 0.000 0.245 57 I C 1.999 178.121 176.117 0.008 0.000 1.100 57 I CA 1.274 62.597 61.300 0.039 0.000 1.374 57 I CB -1.383 36.660 38.000 0.071 0.000 1.057 57 I HN -0.166 nan 8.210 nan 0.000 0.413 58 A N 0.112 122.933 122.820 0.003 0.000 1.873 58 A HA -0.235 4.084 4.320 -0.003 0.000 0.215 58 A C 2.478 180.048 177.584 -0.023 0.000 1.186 58 A CA 1.817 53.835 52.037 -0.032 0.000 0.616 58 A CB -0.692 18.282 19.000 -0.042 0.000 0.823 58 A HN 0.396 nan 8.150 nan 0.000 0.442 59 R N 0.409 120.904 120.500 -0.008 0.000 2.103 59 R HA -0.189 4.150 4.340 -0.003 0.000 0.242 59 R C 2.152 178.453 176.300 0.002 0.000 1.142 59 R CA 2.293 58.392 56.100 -0.002 0.000 0.960 59 R CB -0.445 29.860 30.300 0.007 0.000 0.858 59 R HN 0.604 nan 8.270 nan 0.000 0.439 60 K N -1.077 119.326 120.400 0.006 0.000 2.057 60 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 60 K C 1.586 178.191 176.600 0.008 0.000 1.049 60 K CA 1.978 58.270 56.287 0.010 0.000 0.931 60 K CB -0.150 32.358 32.500 0.014 0.000 0.714 60 K HN 0.232 nan 8.250 nan 0.000 0.440 61 T N 1.848 116.397 114.554 -0.008 0.000 2.788 61 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 61 T C 1.808 176.517 174.700 0.015 0.000 1.044 61 T CA 1.228 63.321 62.100 -0.013 0.000 1.139 61 T CB -0.096 68.716 68.868 -0.092 0.000 0.867 61 T HN 0.156 nan 8.240 nan 0.000 0.454 62 L N 0.807 122.031 121.223 0.000 0.000 2.027 62 L HA -0.064 4.275 4.340 -0.003 0.000 0.206 62 L C 2.749 179.631 176.870 0.021 0.000 1.074 62 L CA 1.364 56.211 54.840 0.012 0.000 0.745 62 L CB -0.516 41.541 42.059 -0.003 0.000 0.898 62 L HN 0.218 nan 8.230 nan 0.000 0.433 63 K N 0.727 121.137 120.400 0.015 0.000 2.026 63 K HA -0.238 4.080 4.320 -0.003 0.000 0.208 63 K C 2.157 178.770 176.600 0.022 0.000 1.048 63 K CA 1.990 58.286 56.287 0.015 0.000 0.929 63 K CB -0.072 32.435 32.500 0.012 0.000 0.713 63 K HN 0.309 nan 8.250 nan 0.000 0.439 64 E N 1.689 121.907 120.200 0.030 0.000 2.110 64 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 64 E C 1.663 178.286 176.600 0.038 0.000 0.988 64 E CA 1.703 58.124 56.400 0.035 0.000 0.804 64 E CB -0.863 28.867 29.700 0.049 0.000 0.745 64 E HN 0.836 nan 8.360 nan 0.000 0.458 65 Q N -1.323 118.511 119.800 0.057 0.000 2.444 65 Q HA 0.312 4.650 4.340 -0.003 0.000 0.206 65 Q C 1.444 177.458 176.000 0.024 0.000 0.948 65 Q CA 0.457 56.289 55.803 0.047 0.000 0.946 65 Q CB 0.012 28.808 28.738 0.097 0.000 1.027 65 Q HN 0.736 nan 8.270 nan 0.000 0.513 66 G N 1.481 110.293 108.800 0.020 0.000 2.198 66 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.257 66 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.257 66 G C 0.207 175.113 174.900 0.010 0.000 1.042 66 G CA 0.575 45.681 45.100 0.011 0.000 0.791 66 G HN 0.623 nan 8.290 nan 0.000 0.502 67 T N -2.085 112.478 114.554 0.015 0.000 3.427 67 T HA 0.645 4.993 4.350 -0.003 0.000 0.306 67 T C -0.995 173.709 174.700 0.006 0.000 1.733 67 T CA -0.837 61.269 62.100 0.010 0.000 1.599 67 T CB 2.040 70.915 68.868 0.013 0.000 0.964 67 T HN 0.104 nan 8.240 nan 0.000 0.701 68 P HA -0.046 nan 4.420 nan 0.000 0.233 68 P C 1.252 178.551 177.300 -0.002 0.000 1.167 68 P CA 0.707 63.809 63.100 0.002 0.000 0.770 68 P CB 0.367 32.068 31.700 0.002 0.000 0.837 69 E N 0.419 120.617 120.200 -0.003 0.000 2.318 69 E HA -0.012 4.337 4.350 -0.003 0.000 0.193 69 E C 0.948 177.543 176.600 -0.008 0.000 0.998 69 E CA -0.051 56.346 56.400 -0.006 0.000 0.859 69 E CB -0.762 28.934 29.700 -0.006 0.000 0.812 69 E HN 0.283 nan 8.360 nan 0.000 0.492 70 I N 3.308 123.874 120.570 -0.006 0.000 2.769 70 I HA -0.042 4.126 4.170 -0.003 0.000 0.285 70 I C 0.894 177.005 176.117 -0.011 0.000 1.173 70 I CA 0.265 61.560 61.300 -0.008 0.000 1.389 70 I CB 0.069 38.066 38.000 -0.006 0.000 1.404 70 I HN -0.094 nan 8.210 nan 0.000 0.544 71 R N 6.217 126.710 120.500 -0.013 0.000 2.649 71 R HA 0.603 4.942 4.340 -0.003 0.000 0.270 71 R C -0.459 175.832 176.300 -0.015 0.000 1.105 71 R CA -0.426 55.665 56.100 -0.015 0.000 1.193 71 R CB 0.844 31.132 30.300 -0.020 0.000 1.120 71 R HN 0.517 nan 8.270 nan 0.000 0.561 72 I N 0.702 121.262 120.570 -0.017 0.000 2.447 72 I HA 0.279 4.448 4.170 -0.003 0.000 0.287 72 I C -0.724 175.379 176.117 -0.023 0.000 1.023 72 I CA -0.666 60.618 61.300 -0.026 0.000 1.083 72 I CB 1.808 39.786 38.000 -0.037 0.000 1.245 72 I HN 0.505 nan 8.210 nan 0.000 0.434 73 C N 3.761 123.059 119.300 -0.004 0.000 2.391 73 C HA 0.816 5.274 4.460 -0.003 0.000 0.339 73 C C 0.663 175.611 174.990 -0.069 0.000 1.205 73 C CA -0.205 58.837 59.018 0.040 0.000 1.937 73 C CB 1.677 29.510 27.740 0.156 0.000 2.341 73 C HN 0.812 nan 8.230 nan 0.000 0.516 74 T N 0.428 114.923 114.554 -0.100 0.000 2.716 74 T HA 0.799 5.147 4.350 -0.003 0.000 0.286 74 T C -0.881 173.681 174.700 -0.229 0.000 1.052 74 T CA -0.212 61.669 62.100 -0.365 0.000 1.024 74 T CB 1.560 70.255 68.868 -0.289 0.000 1.349 74 T HN 0.933 nan 8.240 nan 0.000 0.525 75 S N 0.236 115.709 115.700 -0.378 0.000 2.595 75 S HA 0.864 5.333 4.470 -0.003 0.000 0.281 75 S C -0.567 173.995 174.600 -0.064 0.000 1.117 75 S CA -0.538 57.538 58.200 -0.206 0.000 0.873 75 S CB 1.606 64.403 63.200 -0.671 0.000 1.108 75 S HN 1.137 nan 8.310 nan 0.000 0.477 76 T N -1.709 112.906 114.554 0.102 0.000 2.838 76 T HA 0.613 4.961 4.350 -0.003 0.000 0.292 76 T C -0.055 174.789 174.700 0.240 0.000 1.113 76 T CA -0.632 61.561 62.100 0.156 0.000 1.008 76 T CB 0.870 69.797 68.868 0.100 0.000 1.259 76 T HN 0.823 nan 8.240 nan 0.000 0.520 77 N N -0.598 118.217 118.700 0.191 0.000 2.696 77 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 77 N C -0.978 174.675 175.510 0.237 0.000 1.090 77 N CA 0.630 53.786 53.050 0.176 0.000 0.716 77 N CB -1.467 37.096 38.487 0.127 0.000 1.020 77 N HN 0.670 nan 8.380 nan 0.000 0.548 78 F N 0.106 120.116 119.950 0.101 0.000 2.532 78 F HA 0.609 5.134 4.527 -0.003 0.000 0.321 78 F C -1.493 174.352 175.800 0.074 0.000 1.089 78 F CA -1.724 56.342 58.000 0.110 0.000 0.926 78 F CB 1.564 40.654 39.000 0.150 0.000 1.168 78 F HN -0.114 nan 8.300 nan 0.000 0.459 79 P HA 0.091 nan 4.420 nan 0.000 0.261 79 P C 0.390 177.382 177.300 -0.513 0.000 1.268 79 P CA 0.921 63.324 63.100 -1.162 0.000 0.833 79 P CB 0.039 31.052 31.700 -1.144 0.000 1.231 80 H N -0.042 118.966 119.070 -0.103 0.000 2.512 80 H HA 0.226 4.780 4.556 -0.003 0.000 0.279 80 H C 1.290 176.582 175.328 -0.059 0.000 0.999 80 H CA 0.844 56.865 56.048 -0.045 0.000 1.283 80 H CB -0.316 29.416 29.762 -0.050 0.000 1.421 80 H HN 0.177 nan 8.280 nan 0.000 0.554 81 G N 1.349 110.196 108.800 0.079 0.000 2.272 81 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.280 81 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.280 81 G C -0.509 174.331 174.900 -0.100 0.000 1.067 81 G CA -0.022 45.091 45.100 0.022 0.000 0.902 81 G HN 0.293 nan 8.290 nan 0.000 0.500 82 N N 0.643 119.320 118.700 -0.038 0.000 2.415 82 N HA 0.244 4.983 4.740 -0.003 0.000 0.248 82 N C 1.208 176.666 175.510 -0.087 0.000 1.271 82 N CA 0.271 53.279 53.050 -0.070 0.000 0.913 82 N CB 0.547 39.015 38.487 -0.030 0.000 1.129 82 N HN 0.501 nan 8.380 nan 0.000 0.444 83 D N -1.328 119.014 120.400 -0.097 0.000 2.324 83 D HA -0.089 4.549 4.640 -0.003 0.000 0.235 83 D C -0.338 175.922 176.300 -0.066 0.000 1.095 83 D CA 0.026 53.967 54.000 -0.098 0.000 0.871 83 D CB -0.272 40.468 40.800 -0.100 0.000 0.906 83 D HN 0.267 nan 8.370 nan 0.000 0.522 84 D N 0.920 121.292 120.400 -0.047 0.000 2.365 84 D HA 0.094 4.733 4.640 -0.003 0.000 0.237 84 D C 1.427 177.712 176.300 -0.024 0.000 1.190 84 D CA -0.374 53.608 54.000 -0.030 0.000 0.867 84 D CB 0.692 41.480 40.800 -0.020 0.000 1.050 84 D HN 0.060 nan 8.370 nan 0.000 0.491 85 I N 2.730 123.285 120.570 -0.025 0.000 2.179 85 I HA -0.255 3.914 4.170 -0.003 0.000 0.242 85 I C 1.710 177.821 176.117 -0.010 0.000 1.088 85 I CA 0.742 62.030 61.300 -0.020 0.000 1.357 85 I CB 0.031 38.021 38.000 -0.018 0.000 1.051 85 I HN 0.360 nan 8.210 nan 0.000 0.409 86 D N 1.134 121.530 120.400 -0.008 0.000 2.104 86 D HA -0.171 4.467 4.640 -0.003 0.000 0.194 86 D C 2.291 178.591 176.300 -0.001 0.000 0.994 86 D CA 1.475 55.472 54.000 -0.005 0.000 0.830 86 D CB -0.215 40.582 40.800 -0.006 0.000 0.959 86 D HN 0.351 nan 8.370 nan 0.000 0.452 87 I N 1.283 121.854 120.570 0.002 0.000 2.179 87 I HA -0.264 3.905 4.170 -0.003 0.000 0.242 87 I C 2.560 178.689 176.117 0.020 0.000 1.088 87 I CA 1.101 62.407 61.300 0.010 0.000 1.357 87 I CB -0.303 37.704 38.000 0.012 0.000 1.051 87 I HN -0.074 nan 8.210 nan 0.000 0.409 88 A N 0.550 123.381 122.820 0.018 0.000 1.930 88 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 88 A C 2.228 179.827 177.584 0.026 0.000 1.175 88 A CA 1.373 53.429 52.037 0.030 0.000 0.627 88 A CB -0.645 18.369 19.000 0.022 0.000 0.815 88 A HN 0.401 nan 8.150 nan 0.000 0.443 89 L N -0.503 120.727 121.223 0.012 0.000 2.109 89 L HA 0.087 4.426 4.340 -0.003 0.000 0.207 89 L C 2.550 179.424 176.870 0.007 0.000 1.086 89 L CA 2.028 56.872 54.840 0.007 0.000 0.760 89 L CB -0.681 41.377 42.059 -0.002 0.000 0.910 89 L HN 0.290 nan 8.230 nan 0.000 0.437 90 A N -0.844 121.980 122.820 0.006 0.000 1.969 90 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 90 A C 2.147 179.738 177.584 0.012 0.000 1.169 90 A CA 1.563 53.601 52.037 0.002 0.000 0.635 90 A CB -0.506 18.493 19.000 -0.001 0.000 0.810 90 A HN 0.599 nan 8.150 nan 0.000 0.445 91 E N -0.862 119.355 120.200 0.029 0.000 2.107 91 E HA -0.101 4.248 4.350 -0.003 0.000 0.191 91 E C 1.966 178.597 176.600 0.052 0.000 0.982 91 E CA 1.421 57.851 56.400 0.049 0.000 0.809 91 E CB -0.255 29.486 29.700 0.069 0.000 0.756 91 E HN 0.544 nan 8.360 nan 0.000 0.459 92 T N 0.899 115.478 114.554 0.041 0.000 2.788 92 T HA -0.130 4.218 4.350 -0.003 0.000 0.268 92 T C 1.793 176.506 174.700 0.021 0.000 1.044 92 T CA 1.047 63.167 62.100 0.034 0.000 1.139 92 T CB -0.097 68.787 68.868 0.027 0.000 0.867 92 T HN 0.110 nan 8.240 nan 0.000 0.454 93 R N 0.827 121.331 120.500 0.006 0.000 2.075 93 R HA 0.068 4.406 4.340 -0.003 0.000 0.232 93 R C 2.829 179.112 176.300 -0.029 0.000 1.126 93 R CA 1.191 57.284 56.100 -0.012 0.000 0.963 93 R CB -0.429 29.858 30.300 -0.022 0.000 0.858 93 R HN 0.345 nan 8.270 nan 0.000 0.435 94 A N 1.401 124.201 122.820 -0.033 0.000 1.877 94 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 94 A C 2.396 179.998 177.584 0.029 0.000 1.186 94 A CA 1.736 53.723 52.037 -0.084 0.000 0.620 94 A CB -0.726 18.247 19.000 -0.045 0.000 0.822 94 A HN 0.394 nan 8.150 nan 0.000 0.443 95 A N -0.212 122.690 122.820 0.137 0.000 1.940 95 A HA -0.113 4.205 4.320 -0.003 0.000 0.219 95 A C 2.129 179.790 177.584 0.128 0.000 1.176 95 A CA 1.633 53.787 52.037 0.196 0.000 0.631 95 A CB -0.601 18.452 19.000 0.089 0.000 0.814 95 A HN 0.520 nan 8.150 nan 0.000 0.446 96 I N -0.556 120.046 120.570 0.054 0.000 2.252 96 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 96 I C 2.881 179.009 176.117 0.018 0.000 1.102 96 I CA 1.008 62.325 61.300 0.028 0.000 1.385 96 I CB -0.254 37.749 38.000 0.005 0.000 1.064 96 I HN 0.343 nan 8.210 nan 0.000 0.414 97 A N -0.256 122.547 122.820 -0.028 0.000 2.014 97 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 97 A C 1.979 179.522 177.584 -0.069 0.000 1.163 97 A CA 1.097 53.087 52.037 -0.078 0.000 0.652 97 A CB -0.795 18.115 19.000 -0.150 0.000 0.808 97 A HN 0.406 nan 8.150 nan 0.000 0.449 98 Y N -0.417 119.863 120.300 -0.034 0.000 2.574 98 Y HA 0.177 4.726 4.550 -0.002 0.000 0.294 98 Y C 1.882 177.763 175.900 -0.031 0.000 1.142 98 Y CA 0.631 58.709 58.100 -0.037 0.000 1.314 98 Y CB -0.229 38.201 38.460 -0.049 0.000 0.991 98 Y HN 0.482 nan 8.280 nan 0.000 0.555 99 G N -0.692 108.179 108.800 0.117 0.000 2.141 99 G HA2 -0.079 3.880 3.960 -0.003 0.000 0.195 99 G HA3 -0.079 3.880 3.960 -0.003 0.000 0.195 99 G C 0.126 175.050 174.900 0.040 0.000 1.012 99 G CA -0.253 44.884 45.100 0.061 0.000 0.696 99 G HN 0.588 nan 8.290 nan 0.000 0.508 100 A N -0.037 122.808 122.820 0.042 0.000 2.477 100 A HA 0.542 4.861 4.320 -0.003 0.000 0.246 100 A C 1.237 178.822 177.584 0.002 0.000 1.078 100 A CA 0.683 52.726 52.037 0.010 0.000 0.770 100 A CB 0.352 19.357 19.000 0.008 0.000 1.011 100 A HN 0.246 nan 8.150 nan 0.000 0.494 101 D N 0.152 120.547 120.400 -0.008 0.000 2.277 101 D HA 0.038 4.677 4.640 -0.003 0.000 0.208 101 D C 0.421 176.711 176.300 -0.015 0.000 0.962 101 D CA 1.711 55.703 54.000 -0.013 0.000 0.865 101 D CB 0.323 41.112 40.800 -0.018 0.000 0.939 101 D HN 0.470 nan 8.370 nan 0.000 0.510 102 S N -0.086 115.607 115.700 -0.011 0.000 2.543 102 S HA 0.365 4.834 4.470 -0.003 0.000 0.273 102 S C -1.443 173.160 174.600 0.004 0.000 1.152 102 S CA -0.736 57.458 58.200 -0.009 0.000 0.910 102 S CB 1.559 64.749 63.200 -0.016 0.000 1.105 102 S HN -0.194 nan 8.310 nan 0.000 0.465 103 V N 3.639 123.560 119.914 0.011 0.000 2.384 103 V HA 0.780 4.898 4.120 -0.003 0.000 0.287 103 V C 0.525 176.646 176.094 0.045 0.000 1.020 103 V CA -0.486 61.828 62.300 0.023 0.000 0.850 103 V CB 1.214 33.051 31.823 0.024 0.000 0.987 103 V HN 1.106 nan 8.190 nan 0.000 0.436 104 A N 4.986 127.854 122.820 0.081 0.000 2.316 104 A HA 0.592 4.910 4.320 -0.003 0.000 0.311 104 A C -0.235 177.435 177.584 0.144 0.000 1.339 104 A CA -0.220 51.878 52.037 0.101 0.000 0.960 104 A CB 0.633 19.702 19.000 0.116 0.000 1.152 104 A HN 0.773 nan 8.150 nan 0.000 0.547 105 V N 4.444 124.438 119.914 0.135 0.000 2.649 105 V HA 0.292 4.411 4.120 -0.003 0.000 0.292 105 V C 0.176 176.404 176.094 0.223 0.000 1.055 105 V CA -0.197 62.203 62.300 0.166 0.000 1.023 105 V CB 1.530 33.422 31.823 0.116 0.000 0.992 105 V HN 0.592 nan 8.190 nan 0.000 0.480 106 V N 7.956 128.028 119.914 0.263 0.000 2.427 106 V HA 0.182 4.300 4.120 -0.003 0.000 0.268 106 V C 0.252 176.507 176.094 0.268 0.000 1.046 106 V CA -0.379 62.095 62.300 0.290 0.000 0.970 106 V CB 0.455 32.444 31.823 0.277 0.000 1.001 106 V HN 0.749 nan 8.190 nan 0.000 0.476 107 F N 9.077 129.129 119.950 0.171 0.000 2.635 107 F HA 0.106 4.631 4.527 -0.002 0.000 0.379 107 F C -1.432 174.476 175.800 0.180 0.000 1.094 107 F CA -1.410 56.689 58.000 0.165 0.000 1.300 107 F CB 0.571 39.676 39.000 0.175 0.000 1.035 107 F HN 0.374 nan 8.300 nan 0.000 0.581 108 P HA -0.002 nan 4.420 nan 0.000 0.252 108 P C -0.525 176.686 177.300 -0.149 0.000 1.727 108 P CA 0.199 63.107 63.100 -0.320 0.000 1.134 108 P CB -0.715 30.764 31.700 -0.369 0.000 1.876 109 Y N 2.217 122.603 120.300 0.143 0.000 2.420 109 Y HA 0.158 4.707 4.550 -0.003 0.000 0.292 109 Y C 2.099 178.090 175.900 0.151 0.000 1.119 109 Y CA 0.257 58.526 58.100 0.281 0.000 1.229 109 Y CB -0.860 37.771 38.460 0.285 0.000 1.026 109 Y HN -0.055 nan 8.280 nan 0.000 0.554 110 R N 0.980 121.343 120.500 -0.228 0.000 2.092 110 R HA -0.016 4.323 4.340 -0.003 0.000 0.231 110 R C 2.605 178.890 176.300 -0.024 0.000 1.119 110 R CA 1.044 57.089 56.100 -0.091 0.000 0.970 110 R CB -0.534 29.645 30.300 -0.203 0.000 0.864 110 R HN 0.498 nan 8.270 nan 0.000 0.440 111 A N 1.528 124.311 122.820 -0.062 0.000 1.892 111 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 111 A C 2.072 179.684 177.584 0.046 0.000 1.188 111 A CA 1.405 53.426 52.037 -0.026 0.000 0.631 111 A CB -0.578 18.377 19.000 -0.074 0.000 0.822 111 A HN 0.244 nan 8.150 nan 0.000 0.447 112 L N -0.478 120.817 121.223 0.121 0.000 2.046 112 L HA -0.105 4.234 4.340 -0.003 0.000 0.208 112 L C 2.475 179.432 176.870 0.144 0.000 1.077 112 L CA 2.278 57.234 54.840 0.193 0.000 0.747 112 L CB -0.633 41.651 42.059 0.375 0.000 0.896 112 L HN 0.477 nan 8.230 nan 0.000 0.432 113 M N -0.772 118.915 119.600 0.145 0.000 2.279 113 M HA -0.103 4.375 4.480 -0.003 0.000 0.264 113 M C 1.922 178.265 176.300 0.072 0.000 1.062 113 M CA 1.531 56.898 55.300 0.110 0.000 1.099 113 M CB -0.588 32.088 32.600 0.127 0.000 1.394 113 M HN 0.385 nan 8.290 nan 0.000 0.426 114 A N 0.000 122.854 122.820 0.056 0.000 2.259 114 A HA 0.411 4.729 4.320 -0.003 0.000 0.208 114 A C 1.735 179.341 177.584 0.036 0.000 1.201 114 A CA 0.738 52.797 52.037 0.036 0.000 0.824 114 A CB -0.889 18.122 19.000 0.017 0.000 0.838 114 A HN 0.677 nan 8.150 nan 0.000 0.485 115 G N -0.602 108.228 108.800 0.051 0.000 2.175 115 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.244 115 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.244 115 G C 0.143 175.071 174.900 0.047 0.000 0.982 115 G CA 0.163 45.291 45.100 0.047 0.000 0.641 115 G HN 0.593 nan 8.290 nan 0.000 0.527 116 N N 1.235 119.963 118.700 0.047 0.000 2.521 116 N HA 0.350 5.089 4.740 -0.003 0.000 0.236 116 N C 1.198 176.751 175.510 0.073 0.000 1.067 116 N CA 0.008 53.084 53.050 0.042 0.000 0.939 116 N CB 0.521 39.019 38.487 0.018 0.000 1.201 116 N HN 0.547 nan 8.380 nan 0.000 0.511 117 E N 1.479 121.732 120.200 0.088 0.000 2.216 117 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 117 E C 0.905 177.590 176.600 0.142 0.000 0.988 117 E CA 0.561 57.043 56.400 0.138 0.000 0.834 117 E CB 0.345 30.109 29.700 0.106 0.000 0.772 117 E HN 0.542 nan 8.360 nan 0.000 0.479 118 Q N 1.007 120.858 119.800 0.086 0.000 2.046 118 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 118 Q C 2.129 178.204 176.000 0.124 0.000 0.975 118 Q CA 1.073 56.932 55.803 0.093 0.000 0.836 118 Q CB -0.442 28.322 28.738 0.043 0.000 0.896 118 Q HN 0.149 nan 8.270 nan 0.000 0.428 119 V N 0.014 119.956 119.914 0.048 0.000 2.332 119 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 119 V C 1.948 178.000 176.094 -0.070 0.000 1.055 119 V CA 2.444 64.740 62.300 -0.007 0.000 1.038 119 V CB -1.011 30.782 31.823 -0.049 0.000 0.651 119 V HN 0.608 nan 8.190 nan 0.000 0.450 120 G N -1.486 107.222 108.800 -0.154 0.000 2.422 120 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.218 120 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.218 120 G C 1.538 176.456 174.900 0.030 0.000 1.146 120 G CA 1.058 45.903 45.100 -0.425 0.000 0.769 120 G HN 0.582 nan 8.290 nan 0.000 0.547 121 F N 1.890 121.880 119.950 0.066 0.000 2.113 121 F HA -0.043 4.483 4.527 -0.002 0.000 0.297 121 F C 2.226 178.058 175.800 0.054 0.000 1.103 121 F CA 1.889 59.954 58.000 0.108 0.000 1.248 121 F CB -0.030 39.026 39.000 0.093 0.000 0.999 121 F HN 0.067 nan 8.300 nan 0.000 0.475 122 D N 0.570 121.075 120.400 0.176 0.000 2.144 122 D HA -0.179 4.460 4.640 -0.003 0.000 0.199 122 D C 2.340 178.607 176.300 -0.055 0.000 0.984 122 D CA 1.304 55.343 54.000 0.065 0.000 0.834 122 D CB -0.494 40.374 40.800 0.114 0.000 0.955 122 D HN 0.407 nan 8.370 nan 0.000 0.465 123 L N 0.225 121.409 121.223 -0.065 0.000 2.068 123 L HA -0.111 4.227 4.340 -0.003 0.000 0.204 123 L C 2.219 179.049 176.870 -0.068 0.000 1.076 123 L CA 0.686 55.483 54.840 -0.070 0.000 0.753 123 L CB -0.072 41.926 42.059 -0.101 0.000 0.910 123 L HN -0.148 nan 8.230 nan 0.000 0.439 124 V N 0.490 120.362 119.914 -0.070 0.000 2.287 124 V HA -0.357 3.762 4.120 -0.003 0.000 0.248 124 V C 2.599 178.623 176.094 -0.117 0.000 1.053 124 V CA 2.262 64.534 62.300 -0.046 0.000 1.027 124 V CB -0.651 31.182 31.823 0.017 0.000 0.646 124 V HN 0.469 nan 8.190 nan 0.000 0.447 125 K N -0.160 120.091 120.400 -0.248 0.000 2.063 125 K HA -0.224 4.095 4.320 -0.003 0.000 0.208 125 K C 2.192 178.720 176.600 -0.119 0.000 1.048 125 K CA 1.691 57.826 56.287 -0.253 0.000 0.928 125 K CB -0.323 31.950 32.500 -0.378 0.000 0.713 125 K HN 0.466 nan 8.250 nan 0.000 0.442 126 A N 0.425 123.192 122.820 -0.087 0.000 1.898 126 A HA -0.155 4.164 4.320 -0.003 0.000 0.216 126 A C 2.373 179.939 177.584 -0.031 0.000 1.181 126 A CA 1.579 53.589 52.037 -0.044 0.000 0.620 126 A CB -0.761 18.222 19.000 -0.029 0.000 0.819 126 A HN 0.541 nan 8.150 nan 0.000 0.442 127 C N -0.791 118.493 119.300 -0.027 0.000 2.450 127 C HA 0.026 4.485 4.460 -0.003 0.000 0.279 127 C C 2.618 177.601 174.990 -0.013 0.000 1.335 127 C CA 1.198 60.210 59.018 -0.010 0.000 1.749 127 C CB -0.771 26.974 27.740 0.007 0.000 1.963 127 C HN 0.699 nan 8.230 nan 0.000 0.501 128 K N 2.244 122.628 120.400 -0.026 0.000 2.032 128 K HA -0.132 4.186 4.320 -0.003 0.000 0.209 128 K C 1.983 178.570 176.600 -0.022 0.000 1.048 128 K CA 2.188 58.459 56.287 -0.026 0.000 0.927 128 K CB -0.559 31.918 32.500 -0.039 0.000 0.712 128 K HN 0.440 nan 8.250 nan 0.000 0.441 129 E N -0.193 119.991 120.200 -0.027 0.000 2.049 129 E HA -0.245 4.104 4.350 -0.003 0.000 0.198 129 E C 2.133 178.726 176.600 -0.012 0.000 1.007 129 E CA 1.331 57.721 56.400 -0.017 0.000 0.809 129 E CB -1.128 28.563 29.700 -0.016 0.000 0.749 129 E HN 0.614 nan 8.360 nan 0.000 0.450 130 A N 0.288 123.101 122.820 -0.012 0.000 1.865 130 A HA -0.237 4.082 4.320 -0.003 0.000 0.217 130 A C 2.592 180.171 177.584 -0.008 0.000 1.191 130 A CA 1.827 53.858 52.037 -0.009 0.000 0.623 130 A CB -1.275 17.721 19.000 -0.007 0.000 0.826 130 A HN 0.576 nan 8.150 nan 0.000 0.444 131 C N -1.053 118.243 119.300 -0.006 0.000 2.413 131 C HA 0.000 4.459 4.460 -0.003 0.000 0.276 131 C C 3.347 178.332 174.990 -0.009 0.000 1.236 131 C CA 0.906 59.920 59.018 -0.006 0.000 1.735 131 C CB -1.459 26.279 27.740 -0.005 0.000 2.031 131 C HN 0.706 nan 8.230 nan 0.000 0.474 132 A N 0.539 123.353 122.820 -0.010 0.000 1.902 132 A HA 0.040 4.359 4.320 -0.003 0.000 0.217 132 A C 2.382 179.961 177.584 -0.008 0.000 1.181 132 A CA 2.120 54.151 52.037 -0.010 0.000 0.623 132 A CB -0.998 17.997 19.000 -0.009 0.000 0.818 132 A HN 0.609 nan 8.150 nan 0.000 0.443 133 A N -0.559 122.257 122.820 -0.007 0.000 2.024 133 A HA 0.168 4.487 4.320 -0.003 0.000 0.220 133 A C 2.081 179.660 177.584 -0.008 0.000 1.164 133 A CA 1.940 53.972 52.037 -0.007 0.000 0.643 133 A CB -0.623 18.373 19.000 -0.007 0.000 0.806 133 A HN 1.194 nan 8.150 nan 0.000 0.451 134 A N -1.005 121.810 122.820 -0.008 0.000 2.423 134 A HA 0.325 4.644 4.320 -0.003 0.000 0.246 134 A C 0.513 178.092 177.584 -0.009 0.000 1.278 134 A CA 0.145 52.177 52.037 -0.008 0.000 0.903 134 A CB -0.320 18.676 19.000 -0.008 0.000 0.997 134 A HN 0.455 nan 8.150 nan 0.000 0.510 135 N N -0.544 118.150 118.700 -0.010 0.000 2.716 135 N HA -0.133 4.605 4.740 -0.003 0.000 0.250 135 N C -0.547 174.955 175.510 -0.015 0.000 1.033 135 N CA 1.141 54.183 53.050 -0.012 0.000 0.727 135 N CB -1.491 36.989 38.487 -0.012 0.000 0.950 135 N HN 0.276 nan 8.380 nan 0.000 0.541 136 V N 1.036 120.942 119.914 -0.013 0.000 2.459 136 V HA 0.380 4.499 4.120 -0.003 0.000 0.295 136 V C 0.953 177.036 176.094 -0.018 0.000 1.029 136 V CA -0.807 61.485 62.300 -0.014 0.000 0.874 136 V CB 2.197 34.017 31.823 -0.006 0.000 0.985 136 V HN 0.135 nan 8.190 nan 0.000 0.438 137 L N 4.572 125.780 121.223 -0.026 0.000 2.439 137 L HA 0.351 4.689 4.340 -0.003 0.000 0.269 137 L C -0.321 176.537 176.870 -0.021 0.000 1.179 137 L CA -0.232 54.588 54.840 -0.033 0.000 0.828 137 L CB 0.952 42.979 42.059 -0.054 0.000 1.106 137 L HN 0.489 nan 8.230 nan 0.000 0.467 138 L N 3.455 124.668 121.223 -0.017 0.000 2.294 138 L HA 0.603 4.941 4.340 -0.003 0.000 0.283 138 L C -0.020 176.848 176.870 -0.002 0.000 1.015 138 L CA 0.022 54.861 54.840 -0.002 0.000 0.831 138 L CB 1.194 43.256 42.059 0.004 0.000 1.217 138 L HN 0.628 nan 8.230 nan 0.000 0.420 139 A N 4.604 127.426 122.820 0.003 0.000 2.304 139 A HA 0.766 5.085 4.320 -0.003 0.000 0.301 139 A C -0.913 176.696 177.584 0.040 0.000 1.132 139 A CA -0.514 51.522 52.037 -0.002 0.000 0.819 139 A CB 1.199 20.179 19.000 -0.033 0.000 1.094 139 A HN 0.519 nan 8.150 nan 0.000 0.492 140 V N 3.518 123.461 119.914 0.049 0.000 2.376 140 V HA 0.262 4.380 4.120 -0.003 0.000 0.287 140 V C -0.373 175.778 176.094 0.094 0.000 1.015 140 V CA -0.081 62.283 62.300 0.108 0.000 0.834 140 V CB 1.085 32.989 31.823 0.136 0.000 1.001 140 V HN 0.731 nan 8.190 nan 0.000 0.428 141 I N 6.139 126.792 120.570 0.138 0.000 2.337 141 I HA 0.247 4.416 4.170 -0.003 0.000 0.291 141 I C 1.310 177.525 176.117 0.163 0.000 1.046 141 I CA 0.033 61.403 61.300 0.117 0.000 1.324 141 I CB 1.176 39.276 38.000 0.167 0.000 1.409 141 I HN 0.727 nan 8.210 nan 0.000 0.494 142 I N 1.836 122.444 120.570 0.062 0.000 3.783 142 I HA 0.271 4.439 4.170 -0.003 0.000 0.310 142 I C 0.413 176.496 176.117 -0.057 0.000 1.274 142 I CA 0.012 61.335 61.300 0.038 0.000 1.294 142 I CB 0.009 37.931 38.000 -0.131 0.000 1.051 142 I HN 0.580 nan 8.210 nan 0.000 0.435 143 E N 2.382 122.505 120.200 -0.128 0.000 2.313 143 E HA -0.183 4.165 4.350 -0.003 0.000 0.190 143 E C 0.957 177.379 176.600 -0.298 0.000 1.406 143 E CA 0.764 56.974 56.400 -0.316 0.000 0.668 143 E CB -1.285 27.949 29.700 -0.776 0.000 1.135 143 E HN 0.766 nan 8.360 nan 0.000 0.375 144 T N -2.235 112.236 114.554 -0.138 0.000 2.951 144 T HA -0.021 4.328 4.350 -0.003 0.000 0.268 144 T C 1.849 176.505 174.700 -0.073 0.000 1.073 144 T CA 0.797 62.849 62.100 -0.080 0.000 1.134 144 T CB 0.034 68.895 68.868 -0.012 0.000 0.884 144 T HN 0.430 nan 8.240 nan 0.000 0.479 145 G N 0.626 109.378 108.800 -0.080 0.000 2.708 145 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.210 145 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.210 145 G C 1.475 176.335 174.900 -0.066 0.000 1.141 145 G CA 0.202 45.271 45.100 -0.051 0.000 0.788 145 G HN 0.445 nan 8.290 nan 0.000 0.531 146 E N -0.446 119.672 120.200 -0.137 0.000 2.367 146 E HA 0.171 4.520 4.350 -0.003 0.000 0.204 146 E C 2.552 179.134 176.600 -0.030 0.000 0.840 146 E CA -0.209 56.133 56.400 -0.097 0.000 1.051 146 E CB -0.121 29.464 29.700 -0.192 0.000 1.051 146 E HN 0.365 nan 8.360 nan 0.000 0.509 147 L N 1.101 122.283 121.223 -0.069 0.000 2.131 147 L HA -0.171 4.168 4.340 -0.003 0.000 0.210 147 L C 1.498 178.379 176.870 0.017 0.000 1.092 147 L CA 1.219 56.067 54.840 0.013 0.000 0.759 147 L CB -0.300 41.757 42.059 -0.004 0.000 0.903 147 L HN 0.114 nan 8.230 nan 0.000 0.435 148 K N -1.252 119.146 120.400 -0.002 0.000 10.660 148 K HA -0.340 3.979 4.320 -0.003 0.000 0.523 148 K C 0.734 177.339 176.600 0.008 0.000 0.379 148 K CA 2.278 58.569 56.287 0.007 0.000 1.947 148 K CB -1.556 30.954 32.500 0.018 0.000 0.758 148 K HN 0.432 nan 8.250 nan 0.000 1.189 149 D N 0.867 121.276 120.400 0.014 0.000 2.414 149 D HA 0.036 4.675 4.640 -0.003 0.000 0.242 149 D C 1.186 177.488 176.300 0.004 0.000 1.129 149 D CA 0.855 54.862 54.000 0.011 0.000 0.885 149 D CB 1.487 42.297 40.800 0.018 0.000 1.198 149 D HN 0.359 nan 8.370 nan 0.000 0.437 150 E N 2.125 122.324 120.200 -0.002 0.000 2.086 150 E HA -0.279 4.070 4.350 -0.003 0.000 0.200 150 E C 2.089 178.684 176.600 -0.008 0.000 1.012 150 E CA 1.694 58.089 56.400 -0.009 0.000 0.812 150 E CB -0.277 29.415 29.700 -0.014 0.000 0.743 150 E HN 0.610 nan 8.360 nan 0.000 0.453 151 A N 0.342 123.161 122.820 -0.001 0.000 2.014 151 A HA -0.031 4.288 4.320 -0.003 0.000 0.218 151 A C 2.126 179.714 177.584 0.007 0.000 1.163 151 A CA 0.650 52.688 52.037 0.002 0.000 0.652 151 A CB -0.316 18.688 19.000 0.006 0.000 0.808 151 A HN 0.320 nan 8.150 nan 0.000 0.449 152 L N -0.707 120.524 121.223 0.014 0.000 2.131 152 L HA -0.070 4.269 4.340 -0.003 0.000 0.206 152 L C 2.379 179.249 176.870 -0.001 0.000 1.087 152 L CA 0.776 55.631 54.840 0.025 0.000 0.767 152 L CB -0.345 41.740 42.059 0.044 0.000 0.917 152 L HN 0.370 nan 8.230 nan 0.000 0.441 153 I N -0.356 120.207 120.570 -0.011 0.000 2.142 153 I HA -0.323 3.846 4.170 -0.003 0.000 0.240 153 I C 2.753 178.845 176.117 -0.041 0.000 1.078 153 I CA 1.363 62.645 61.300 -0.030 0.000 1.343 153 I CB -0.264 37.724 38.000 -0.020 0.000 1.046 153 I HN 0.212 nan 8.210 nan 0.000 0.405 154 R N 0.603 121.086 120.500 -0.029 0.000 2.083 154 R HA -0.242 4.096 4.340 -0.003 0.000 0.237 154 R C 2.325 178.607 176.300 -0.030 0.000 1.137 154 R CA 1.643 57.727 56.100 -0.028 0.000 0.951 154 R CB -0.402 29.887 30.300 -0.019 0.000 0.851 154 R HN 0.136 nan 8.270 nan 0.000 0.434 155 K N 0.876 121.265 120.400 -0.018 0.000 2.020 155 K HA -0.167 4.151 4.320 -0.003 0.000 0.212 155 K C 1.981 178.550 176.600 -0.053 0.000 1.050 155 K CA 1.902 58.187 56.287 -0.004 0.000 0.929 155 K CB -0.454 32.062 32.500 0.026 0.000 0.714 155 K HN 0.196 nan 8.250 nan 0.000 0.443 156 A N -0.076 122.662 122.820 -0.138 0.000 1.908 156 A HA -0.165 4.154 4.320 -0.003 0.000 0.218 156 A C 2.238 179.563 177.584 -0.432 0.000 1.181 156 A CA 2.280 54.040 52.037 -0.461 0.000 0.627 156 A CB -0.909 17.792 19.000 -0.499 0.000 0.818 156 A HN 0.399 nan 8.150 nan 0.000 0.445 157 S N -0.632 114.943 115.700 -0.209 0.000 2.370 157 S HA -0.202 4.266 4.470 -0.003 0.000 0.226 157 S C 1.963 176.535 174.600 -0.047 0.000 1.033 157 S CA 1.510 59.648 58.200 -0.105 0.000 1.011 157 S CB -0.266 62.910 63.200 -0.039 0.000 0.852 157 S HN 0.773 nan 8.310 nan 0.000 0.457 158 E N 0.949 121.133 120.200 -0.027 0.000 2.051 158 E HA -0.067 4.281 4.350 -0.003 0.000 0.189 158 E C 2.033 178.680 176.600 0.079 0.000 0.979 158 E CA 0.692 57.110 56.400 0.029 0.000 0.803 158 E CB -0.188 29.529 29.700 0.029 0.000 0.761 158 E HN 0.452 nan 8.360 nan 0.000 0.451 159 I N 1.202 121.828 120.570 0.095 0.000 2.113 159 I HA -0.344 3.824 4.170 -0.003 0.000 0.242 159 I C 2.611 178.872 176.117 0.241 0.000 1.064 159 I CA 1.449 62.894 61.300 0.241 0.000 1.320 159 I CB -0.326 37.869 38.000 0.326 0.000 1.028 159 I HN 0.095 nan 8.210 nan 0.000 0.406 160 S N 0.716 116.483 115.700 0.112 0.000 2.365 160 S HA -0.189 4.279 4.470 -0.003 0.000 0.225 160 S C 1.993 176.641 174.600 0.081 0.000 1.039 160 S CA 1.575 59.839 58.200 0.107 0.000 1.033 160 S CB -0.451 62.752 63.200 0.005 0.000 0.887 160 S HN 0.319 nan 8.310 nan 0.000 0.447 161 I N 1.291 121.904 120.570 0.071 0.000 2.142 161 I HA -0.228 3.941 4.170 -0.003 0.000 0.240 161 I C 2.423 178.599 176.117 0.097 0.000 1.078 161 I CA 1.327 62.672 61.300 0.075 0.000 1.343 161 I CB -0.278 37.766 38.000 0.073 0.000 1.046 161 I HN 0.200 nan 8.210 nan 0.000 0.405 162 K N 0.642 121.132 120.400 0.150 0.000 2.152 162 K HA -0.154 4.165 4.320 -0.003 0.000 0.206 162 K C 1.871 178.600 176.600 0.216 0.000 1.048 162 K CA 1.499 57.919 56.287 0.221 0.000 0.933 162 K CB -0.226 32.464 32.500 0.316 0.000 0.721 162 K HN 0.352 nan 8.250 nan 0.000 0.447 163 A N -0.125 122.736 122.820 0.069 0.000 2.251 163 A HA 0.218 4.537 4.320 -0.003 0.000 0.209 163 A C 1.240 178.713 177.584 -0.185 0.000 1.187 163 A CA 0.804 52.632 52.037 -0.348 0.000 0.823 163 A CB 0.008 18.701 19.000 -0.511 0.000 0.846 163 A HN 0.406 nan 8.150 nan 0.000 0.486 164 G N -2.102 106.672 108.800 -0.043 0.000 2.159 164 G HA2 0.202 4.161 3.960 -0.003 0.000 0.170 164 G HA3 0.202 4.161 3.960 -0.003 0.000 0.170 164 G C 0.392 175.291 174.900 -0.001 0.000 1.007 164 G CA -0.026 45.063 45.100 -0.018 0.000 0.672 164 G HN 1.511 nan 8.290 nan 0.000 0.507 165 A N 0.242 123.071 122.820 0.015 0.000 2.587 165 A HA 0.418 4.737 4.320 -0.003 0.000 0.235 165 A C 1.224 178.818 177.584 0.017 0.000 1.044 165 A CA 1.288 53.339 52.037 0.024 0.000 0.754 165 A CB 0.267 19.292 19.000 0.041 0.000 0.968 165 A HN 0.262 nan 8.150 nan 0.000 0.509 166 D N 0.555 120.955 120.400 -0.001 0.000 2.277 166 D HA 0.045 4.683 4.640 -0.003 0.000 0.209 166 D C -0.033 176.249 176.300 -0.030 0.000 0.970 166 D CA 0.865 54.852 54.000 -0.021 0.000 0.874 166 D CB 0.191 40.964 40.800 -0.045 0.000 0.982 166 D HN 0.561 nan 8.370 nan 0.000 0.504 167 N N 0.235 118.921 118.700 -0.024 0.000 2.284 167 N HA 0.400 5.138 4.740 -0.003 0.000 0.289 167 N C -0.647 174.865 175.510 0.003 0.000 1.179 167 N CA -0.535 52.499 53.050 -0.027 0.000 0.774 167 N CB 2.982 41.414 38.487 -0.092 0.000 1.548 167 N HN -0.029 nan 8.380 nan 0.000 0.473 168 I N -1.886 118.705 120.570 0.035 0.000 2.646 168 I HA 0.780 4.949 4.170 -0.003 0.000 0.299 168 I C -0.844 175.257 176.117 -0.026 0.000 1.036 168 I CA -0.885 60.439 61.300 0.041 0.000 1.074 168 I CB 1.966 40.025 38.000 0.097 0.000 1.258 168 I HN -0.002 nan 8.210 nan 0.000 0.430 169 V N 3.405 123.284 119.914 -0.059 0.000 2.760 169 V HA 0.282 4.400 4.120 -0.003 0.000 0.309 169 V C 1.035 177.075 176.094 -0.091 0.000 1.077 169 V CA 0.060 62.250 62.300 -0.183 0.000 0.910 169 V CB 1.870 33.590 31.823 -0.172 0.000 1.008 169 V HN 1.004 nan 8.190 nan 0.000 0.424 170 T N 0.705 115.187 114.554 -0.120 0.000 2.737 170 T HA 0.016 4.365 4.350 -0.003 0.000 0.265 170 T C 0.673 175.348 174.700 -0.041 0.000 1.038 170 T CA 1.281 63.377 62.100 -0.007 0.000 1.144 170 T CB 0.040 68.943 68.868 0.057 0.000 0.866 170 T HN 0.644 nan 8.240 nan 0.000 0.434 171 S N -0.040 115.622 115.700 -0.063 0.000 2.638 171 S HA 0.501 4.969 4.470 -0.003 0.000 0.274 171 S C 0.812 175.407 174.600 -0.009 0.000 1.157 171 S CA -0.287 57.884 58.200 -0.048 0.000 0.826 171 S CB 1.754 64.927 63.200 -0.045 0.000 1.139 171 S HN 0.542 nan 8.310 nan 0.000 0.474 172 T N -1.961 112.605 114.554 0.020 0.000 3.081 172 T HA 0.355 4.704 4.350 -0.003 0.000 0.255 172 T C 1.487 176.277 174.700 0.150 0.000 1.113 172 T CA 0.840 63.029 62.100 0.149 0.000 1.082 172 T CB -0.424 68.362 68.868 -0.137 0.000 0.939 172 T HN 1.805 nan 8.240 nan 0.000 0.506 173 G N 1.684 110.509 108.800 0.042 0.000 2.162 173 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.260 173 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.260 173 G C 0.820 175.753 174.900 0.054 0.000 0.976 173 G CA 0.408 45.538 45.100 0.050 0.000 0.655 173 G HN 0.498 nan 8.290 nan 0.000 0.533 174 K N -0.275 120.128 120.400 0.004 0.000 2.374 174 K HA 0.418 4.737 4.320 -0.003 0.000 0.202 174 K C 1.236 177.820 176.600 -0.025 0.000 1.040 174 K CA 0.925 57.199 56.287 -0.022 0.000 1.085 174 K CB 0.693 33.113 32.500 -0.133 0.000 0.873 174 K HN 0.860 nan 8.250 nan 0.000 0.539 175 V N -3.770 116.133 119.914 -0.018 0.000 3.240 175 V HA 0.659 4.777 4.120 -0.003 0.000 0.306 175 V C 1.326 177.425 176.094 0.008 0.000 1.227 175 V CA -0.381 61.920 62.300 0.000 0.000 1.047 175 V CB 1.031 32.851 31.823 -0.005 0.000 1.203 175 V HN -0.131 nan 8.190 nan 0.000 0.471 176 A N -0.407 122.421 122.820 0.015 0.000 1.929 176 A HA 0.315 4.633 4.320 -0.003 0.000 0.216 176 A C 0.961 178.554 177.584 0.014 0.000 1.176 176 A CA 1.415 53.462 52.037 0.018 0.000 0.628 176 A CB -0.414 18.600 19.000 0.023 0.000 0.816 176 A HN 0.910 nan 8.150 nan 0.000 0.444 177 V N -0.521 119.397 119.914 0.006 0.000 2.448 177 V HA 0.594 4.713 4.120 -0.003 0.000 0.295 177 V C 0.905 177.001 176.094 0.003 0.000 1.025 177 V CA -0.352 61.955 62.300 0.011 0.000 0.859 177 V CB 1.033 32.864 31.823 0.012 0.000 0.988 177 V HN 0.449 nan 8.190 nan 0.000 0.431 178 G N 2.645 111.455 108.800 0.017 0.000 2.714 178 G HA2 0.614 4.572 3.960 -0.003 0.000 0.197 178 G HA3 0.614 4.572 3.960 -0.003 0.000 0.197 178 G C 0.264 175.194 174.900 0.050 0.000 1.449 178 G CA -0.087 45.023 45.100 0.016 0.000 1.065 178 G HN 1.059 nan 8.290 nan 0.000 0.575 179 A N -0.502 122.364 122.820 0.076 0.000 2.531 179 A HA 0.528 4.847 4.320 -0.003 0.000 0.236 179 A C 0.788 178.527 177.584 0.258 0.000 1.062 179 A CA 0.946 53.092 52.037 0.181 0.000 0.760 179 A CB -0.399 18.731 19.000 0.217 0.000 0.995 179 A HN 1.445 nan 8.150 nan 0.000 0.501 180 T N -0.561 114.153 114.554 0.267 0.000 2.916 180 T HA 0.645 4.994 4.350 -0.003 0.000 0.292 180 T C -2.456 172.315 174.700 0.119 0.000 1.064 180 T CA -1.660 60.575 62.100 0.224 0.000 1.011 180 T CB 1.740 70.669 68.868 0.102 0.000 1.152 180 T HN 0.201 nan 8.240 nan 0.000 0.510 181 P HA -0.026 nan 4.420 nan 0.000 0.218 181 P C 1.365 178.554 177.300 -0.185 0.000 1.149 181 P CA 0.849 63.718 63.100 -0.386 0.000 0.817 181 P CB 0.193 31.693 31.700 -0.333 0.000 0.785 182 E N 0.269 120.418 120.200 -0.086 0.000 2.028 182 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 182 E C 2.074 178.648 176.600 -0.043 0.000 0.988 182 E CA 2.069 58.432 56.400 -0.062 0.000 0.799 182 E CB -0.943 28.736 29.700 -0.034 0.000 0.755 182 E HN 0.169 nan 8.360 nan 0.000 0.447 183 S N 0.279 115.981 115.700 0.004 0.000 2.383 183 S HA -0.170 4.298 4.470 -0.003 0.000 0.229 183 S C 2.252 176.868 174.600 0.027 0.000 1.030 183 S CA 1.372 59.589 58.200 0.028 0.000 1.002 183 S CB -0.769 62.468 63.200 0.062 0.000 0.829 183 S HN 0.394 nan 8.310 nan 0.000 0.467 184 A N 2.851 125.707 122.820 0.060 0.000 1.883 184 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 184 A C 2.363 179.766 177.584 -0.301 0.000 1.186 184 A CA 1.698 53.700 52.037 -0.057 0.000 0.624 184 A CB -0.894 18.187 19.000 0.135 0.000 0.822 184 A HN 0.634 nan 8.150 nan 0.000 0.444 185 R N -0.157 120.224 120.500 -0.200 0.000 2.083 185 R HA -0.127 4.211 4.340 -0.003 0.000 0.237 185 R C 1.980 178.167 176.300 -0.187 0.000 1.137 185 R CA 1.979 57.958 56.100 -0.203 0.000 0.951 185 R CB -0.481 29.724 30.300 -0.159 0.000 0.851 185 R HN 0.522 nan 8.270 nan 0.000 0.434 186 I N 0.688 121.178 120.570 -0.134 0.000 2.208 186 I HA -0.326 3.842 4.170 -0.003 0.000 0.245 186 I C 2.580 178.630 176.117 -0.112 0.000 1.097 186 I CA 1.567 62.805 61.300 -0.103 0.000 1.363 186 I CB -0.150 37.812 38.000 -0.062 0.000 1.051 186 I HN 0.290 nan 8.210 nan 0.000 0.413 187 M N -0.719 118.799 119.600 -0.136 0.000 2.132 187 M HA -0.205 4.273 4.480 -0.003 0.000 0.263 187 M C 2.432 178.637 176.300 -0.158 0.000 1.065 187 M CA 1.809 57.044 55.300 -0.109 0.000 1.122 187 M CB -0.243 32.351 32.600 -0.010 0.000 1.365 187 M HN 0.204 nan 8.290 nan 0.000 0.411 188 M N -0.347 119.054 119.600 -0.331 0.000 2.213 188 M HA -0.215 4.263 4.480 -0.003 0.000 0.263 188 M C 1.767 178.009 176.300 -0.096 0.000 1.062 188 M CA 1.589 56.776 55.300 -0.188 0.000 1.105 188 M CB -0.307 32.143 32.600 -0.249 0.000 1.385 188 M HN 0.244 nan 8.290 nan 0.000 0.417 189 E N -0.589 119.518 120.200 -0.156 0.000 2.152 189 E HA -0.135 4.214 4.350 -0.003 0.000 0.192 189 E C 1.983 178.541 176.600 -0.071 0.000 0.983 189 E CA 1.030 57.341 56.400 -0.148 0.000 0.818 189 E CB 0.058 29.671 29.700 -0.145 0.000 0.758 189 E HN 0.336 nan 8.360 nan 0.000 0.467 190 V N 1.561 121.451 119.914 -0.040 0.000 2.261 190 V HA -0.275 3.844 4.120 -0.003 0.000 0.246 190 V C 2.278 178.394 176.094 0.037 0.000 1.047 190 V CA 1.540 63.837 62.300 -0.004 0.000 1.015 190 V CB -0.441 31.381 31.823 -0.002 0.000 0.642 190 V HN 0.253 nan 8.190 nan 0.000 0.446 191 I N -0.359 120.257 120.570 0.077 0.000 2.145 191 I HA -0.340 3.829 4.170 -0.003 0.000 0.244 191 I C 2.773 178.987 176.117 0.161 0.000 1.075 191 I CA 2.087 63.467 61.300 0.133 0.000 1.332 191 I CB -0.513 37.595 38.000 0.181 0.000 1.033 191 I HN 0.244 nan 8.210 nan 0.000 0.410 192 R N 0.970 121.585 120.500 0.193 0.000 2.088 192 R HA -0.232 4.106 4.340 -0.003 0.000 0.232 192 R C 2.007 178.326 176.300 0.032 0.000 1.136 192 R CA 2.510 58.672 56.100 0.104 0.000 0.926 192 R CB -0.407 29.785 30.300 -0.179 0.000 0.837 192 R HN 0.277 nan 8.270 nan 0.000 0.429 193 D N 0.070 120.465 120.400 -0.008 0.000 2.172 193 D HA -0.213 4.426 4.640 -0.003 0.000 0.196 193 D C 1.796 178.104 176.300 0.012 0.000 0.999 193 D CA 1.603 55.596 54.000 -0.012 0.000 0.856 193 D CB -0.086 40.702 40.800 -0.021 0.000 0.934 193 D HN 0.349 nan 8.370 nan 0.000 0.453 194 M N -1.354 118.266 119.600 0.033 0.000 2.541 194 M HA 0.133 4.611 4.480 -0.003 0.000 0.252 194 M C 0.950 177.279 176.300 0.048 0.000 1.125 194 M CA 0.556 55.880 55.300 0.041 0.000 1.091 194 M CB 0.671 33.301 32.600 0.050 0.000 1.420 194 M HN 0.100 nan 8.290 nan 0.000 0.486 195 G N 1.319 110.153 108.800 0.057 0.000 2.225 195 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.264 195 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.264 195 G C 0.283 175.224 174.900 0.068 0.000 1.060 195 G CA 0.297 45.433 45.100 0.059 0.000 0.833 195 G HN 0.560 nan 8.290 nan 0.000 0.498 196 V N -2.233 117.730 119.914 0.082 0.000 3.176 196 V HA 0.387 4.506 4.120 -0.003 0.000 0.332 196 V C 1.884 178.048 176.094 0.117 0.000 1.414 196 V CA 0.913 63.268 62.300 0.092 0.000 1.133 196 V CB 0.672 32.551 31.823 0.093 0.000 1.088 196 V HN 0.449 nan 8.190 nan 0.000 0.473 197 E N 1.961 122.210 120.200 0.080 0.000 2.209 197 E HA -0.279 4.069 4.350 -0.003 0.000 0.196 197 E C 1.573 178.329 176.600 0.260 0.000 0.993 197 E CA 1.600 58.030 56.400 0.051 0.000 0.819 197 E CB -0.259 29.216 29.700 -0.375 0.000 0.745 197 E HN 0.675 nan 8.360 nan 0.000 0.477 198 K N 0.361 120.860 120.400 0.164 0.000 2.097 198 K HA -0.037 4.282 4.320 -0.003 0.000 0.205 198 K C 1.869 178.659 176.600 0.316 0.000 1.050 198 K CA 1.815 58.208 56.287 0.176 0.000 0.938 198 K CB 0.050 32.616 32.500 0.109 0.000 0.718 198 K HN 0.372 nan 8.250 nan 0.000 0.442 199 T N -2.820 111.864 114.554 0.218 0.000 3.044 199 T HA 0.246 4.595 4.350 -0.003 0.000 0.260 199 T C 0.102 174.868 174.700 0.111 0.000 1.019 199 T CA -0.502 61.683 62.100 0.142 0.000 0.921 199 T CB 0.519 69.440 68.868 0.088 0.000 1.053 199 T HN -0.220 nan 8.240 nan 0.000 0.533 200 V N 1.112 121.141 119.914 0.192 0.000 2.612 200 V HA 0.765 4.884 4.120 -0.003 0.000 0.301 200 V C 0.484 176.736 176.094 0.264 0.000 1.059 200 V CA -0.843 61.550 62.300 0.157 0.000 0.886 200 V CB 1.533 33.447 31.823 0.151 0.000 1.007 200 V HN 0.514 nan 8.190 nan 0.000 0.426 201 G N 2.432 111.296 108.800 0.106 0.000 2.613 201 G HA2 0.761 4.719 3.960 -0.003 0.000 0.303 201 G HA3 0.761 4.719 3.960 -0.003 0.000 0.303 201 G C -1.603 173.415 174.900 0.198 0.000 1.312 201 G CA -0.482 44.686 45.100 0.113 0.000 1.036 201 G HN 0.503 nan 8.290 nan 0.000 0.513 202 F N -0.859 119.074 119.950 -0.029 0.000 2.576 202 F HA 0.776 5.302 4.527 -0.002 0.000 0.313 202 F C -1.027 174.526 175.800 -0.412 0.000 1.078 202 F CA -1.635 56.290 58.000 -0.126 0.000 0.921 202 F CB 1.930 40.934 39.000 0.006 0.000 1.232 202 F HN 0.259 nan 8.300 nan 0.000 0.459 203 I N 6.394 126.054 120.570 -1.518 0.000 2.529 203 I HA 0.302 4.471 4.170 -0.003 0.000 0.284 203 I C -2.664 172.665 176.117 -1.314 0.000 1.088 203 I CA -1.844 58.693 61.300 -1.271 0.000 1.062 203 I CB 2.477 40.091 38.000 -0.642 0.000 1.218 203 I HN 0.328 nan 8.210 nan 0.000 0.442 204 P HA 0.197 nan 4.420 nan 0.000 0.282 204 P C -0.662 176.469 177.300 -0.280 0.000 1.262 204 P CA -0.228 62.626 63.100 -0.411 0.000 0.773 204 P CB 1.626 33.272 31.700 -0.089 0.000 0.879 205 V N 4.027 123.819 119.914 -0.204 0.000 2.398 205 V HA 0.656 4.775 4.120 -0.003 0.000 0.286 205 V C 0.874 176.919 176.094 -0.081 0.000 1.026 205 V CA 0.596 62.803 62.300 -0.156 0.000 0.868 205 V CB 0.485 32.200 31.823 -0.180 0.000 0.982 205 V HN 1.071 nan 8.190 nan 0.000 0.443 206 G N 3.933 112.693 108.800 -0.067 0.000 2.828 206 G HA2 0.311 4.270 3.960 -0.003 0.000 0.463 206 G HA3 0.311 4.270 3.960 -0.003 0.000 0.463 206 G C 0.882 175.756 174.900 -0.044 0.000 1.394 206 G CA -0.106 44.972 45.100 -0.038 0.000 0.862 206 G HN 2.147 nan 8.290 nan 0.000 0.540 207 G N -2.898 105.896 108.800 -0.010 0.000 2.328 207 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.256 207 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.256 207 G C 0.655 175.513 174.900 -0.069 0.000 1.014 207 G CA 1.306 46.419 45.100 0.021 0.000 0.620 207 G HN 2.085 nan 8.290 nan 0.000 0.530 208 V N 0.917 120.730 119.914 -0.168 0.000 2.277 208 V HA 0.569 4.687 4.120 -0.003 0.000 0.269 208 V C 1.143 177.157 176.094 -0.133 0.000 1.036 208 V CA 0.021 62.188 62.300 -0.222 0.000 0.821 208 V CB 1.055 32.704 31.823 -0.291 0.000 1.052 208 V HN 0.304 nan 8.190 nan 0.000 0.462 209 R N 1.757 122.211 120.500 -0.076 0.000 2.195 209 R HA 0.169 4.508 4.340 -0.003 0.000 0.197 209 R C 0.990 177.252 176.300 -0.063 0.000 0.990 209 R CA 0.802 56.869 56.100 -0.054 0.000 1.048 209 R CB 0.575 30.864 30.300 -0.018 0.000 0.997 209 R HN 0.798 nan 8.270 nan 0.000 0.502 210 T N -4.343 110.174 114.554 -0.063 0.000 2.916 210 T HA 0.607 4.955 4.350 -0.003 0.000 0.292 210 T C 1.068 175.718 174.700 -0.084 0.000 1.055 210 T CA -0.408 61.658 62.100 -0.057 0.000 1.009 210 T CB 1.929 70.785 68.868 -0.020 0.000 1.118 210 T HN -0.028 nan 8.240 nan 0.000 0.497 211 A N 1.047 123.822 122.820 -0.075 0.000 1.903 211 A HA -0.182 4.137 4.320 -0.003 0.000 0.219 211 A C 2.004 179.565 177.584 -0.039 0.000 1.191 211 A CA 2.395 54.388 52.037 -0.074 0.000 0.638 211 A CB -1.206 17.767 19.000 -0.044 0.000 0.823 211 A HN 0.938 nan 8.150 nan 0.000 0.451 212 E N 0.419 120.614 120.200 -0.009 0.000 2.077 212 E HA -0.147 4.202 4.350 -0.003 0.000 0.193 212 E C 1.631 178.266 176.600 0.059 0.000 0.989 212 E CA 1.324 57.738 56.400 0.023 0.000 0.800 212 E CB -0.361 29.355 29.700 0.026 0.000 0.746 212 E HN 0.598 nan 8.360 nan 0.000 0.452 213 D N 0.188 120.624 120.400 0.060 0.000 2.149 213 D HA -0.159 4.479 4.640 -0.003 0.000 0.198 213 D C 1.756 178.174 176.300 0.196 0.000 0.990 213 D CA 1.590 55.679 54.000 0.148 0.000 0.839 213 D CB -0.293 40.555 40.800 0.081 0.000 0.948 213 D HN 0.246 nan 8.370 nan 0.000 0.460 214 A N 0.478 123.297 122.820 -0.002 0.000 1.930 214 A HA -0.155 4.164 4.320 -0.003 0.000 0.215 214 A C 2.119 179.803 177.584 0.166 0.000 1.176 214 A CA 1.302 53.282 52.037 -0.094 0.000 0.632 214 A CB -0.519 18.149 19.000 -0.554 0.000 0.819 214 A HN 0.220 nan 8.150 nan 0.000 0.445 215 Q N -0.130 119.727 119.800 0.095 0.000 2.084 215 Q HA -0.232 4.107 4.340 -0.003 0.000 0.202 215 Q C 2.290 178.383 176.000 0.155 0.000 0.978 215 Q CA 2.481 58.348 55.803 0.107 0.000 0.844 215 Q CB -0.327 28.446 28.738 0.058 0.000 0.898 215 Q HN 0.582 nan 8.270 nan 0.000 0.426 216 K N 0.010 120.522 120.400 0.187 0.000 2.057 216 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 216 K C 1.684 178.416 176.600 0.220 0.000 1.050 216 K CA 1.650 58.038 56.287 0.168 0.000 0.935 216 K CB -1.341 31.248 32.500 0.149 0.000 0.715 216 K HN 0.489 nan 8.250 nan 0.000 0.439 217 Y N 0.461 120.892 120.300 0.218 0.000 2.293 217 Y HA 0.027 4.575 4.550 -0.002 0.000 0.291 217 Y C 2.295 178.344 175.900 0.249 0.000 1.137 217 Y CA 1.063 59.349 58.100 0.310 0.000 1.202 217 Y CB -0.071 38.700 38.460 0.519 0.000 0.990 217 Y HN 0.063 nan 8.280 nan 0.000 0.537 218 L N -0.980 120.442 121.223 0.332 0.000 2.046 218 L HA -0.243 4.096 4.340 -0.003 0.000 0.208 218 L C 2.659 179.572 176.870 0.071 0.000 1.077 218 L CA 1.038 55.912 54.840 0.056 0.000 0.747 218 L CB -0.667 41.433 42.059 0.068 0.000 0.896 218 L HN 0.228 nan 8.230 nan 0.000 0.432 219 A N 0.202 123.076 122.820 0.090 0.000 1.972 219 A HA -0.186 4.133 4.320 -0.003 0.000 0.219 219 A C 2.173 179.774 177.584 0.028 0.000 1.169 219 A CA 1.347 53.413 52.037 0.049 0.000 0.635 219 A CB -0.634 18.387 19.000 0.036 0.000 0.810 219 A HN 0.376 nan 8.150 nan 0.000 0.446 220 I N -0.209 120.382 120.570 0.035 0.000 2.127 220 I HA -0.343 3.825 4.170 -0.003 0.000 0.241 220 I C 3.010 179.135 176.117 0.013 0.000 1.075 220 I CA 1.331 62.627 61.300 -0.007 0.000 1.334 220 I CB -0.528 37.453 38.000 -0.032 0.000 1.040 220 I HN 0.371 nan 8.210 nan 0.000 0.405 221 A N 0.715 123.626 122.820 0.151 0.000 1.902 221 A HA -0.243 4.076 4.320 -0.003 0.000 0.217 221 A C 1.919 179.619 177.584 0.192 0.000 1.181 221 A CA 2.207 54.411 52.037 0.278 0.000 0.623 221 A CB -0.665 18.673 19.000 0.563 0.000 0.818 221 A HN 0.394 nan 8.150 nan 0.000 0.443 222 D N -0.606 119.872 120.400 0.130 0.000 2.117 222 D HA -0.103 4.536 4.640 -0.003 0.000 0.197 222 D C 2.033 178.339 176.300 0.010 0.000 0.987 222 D CA 1.541 55.596 54.000 0.093 0.000 0.829 222 D CB -0.699 40.142 40.800 0.068 0.000 0.961 222 D HN 0.554 nan 8.370 nan 0.000 0.460 223 E N 0.672 120.849 120.200 -0.037 0.000 2.038 223 E HA -0.151 4.198 4.350 -0.003 0.000 0.195 223 E C 2.380 178.863 176.600 -0.195 0.000 1.000 223 E CA 0.817 57.159 56.400 -0.097 0.000 0.803 223 E CB -0.812 28.827 29.700 -0.101 0.000 0.750 223 E HN 0.425 nan 8.360 nan 0.000 0.448 224 L N -1.761 119.269 121.223 -0.322 0.000 2.056 224 L HA 0.036 4.374 4.340 -0.003 0.000 0.207 224 L C 2.257 178.638 176.870 -0.816 0.000 1.078 224 L CA 1.664 56.098 54.840 -0.677 0.000 0.749 224 L CB -0.197 41.236 42.059 -1.042 0.000 0.901 224 L HN 0.331 nan 8.230 nan 0.000 0.433 225 F N -1.002 118.797 119.950 -0.252 0.000 2.706 225 F HA 0.415 4.940 4.527 -0.002 0.000 0.313 225 F C 1.012 176.743 175.800 -0.114 0.000 1.096 225 F CA 0.108 57.926 58.000 -0.303 0.000 1.219 225 F CB 0.408 38.994 39.000 -0.689 0.000 1.051 225 F HN 0.021 nan 8.300 nan 0.000 0.568 226 G N 0.667 109.520 108.800 0.088 0.000 2.719 226 G HA2 0.116 4.074 3.960 -0.003 0.000 0.686 226 G HA3 0.116 4.074 3.960 -0.003 0.000 0.686 226 G C 0.640 175.636 174.900 0.161 0.000 1.201 226 G CA -0.562 44.598 45.100 0.100 0.000 0.768 226 G HN 0.452 nan 8.290 nan 0.000 0.629 227 A N 0.225 123.112 122.820 0.112 0.000 2.125 227 A HA 0.098 4.417 4.320 -0.003 0.000 0.219 227 A C 1.816 179.478 177.584 0.129 0.000 1.156 227 A CA 2.187 54.292 52.037 0.113 0.000 0.671 227 A CB -0.159 18.882 19.000 0.069 0.000 0.794 227 A HN 0.713 nan 8.150 nan 0.000 0.459 228 D N -2.115 118.367 120.400 0.137 0.000 2.349 228 D HA -0.072 4.567 4.640 -0.003 0.000 0.215 228 D C 1.359 177.747 176.300 0.146 0.000 1.016 228 D CA 0.241 54.309 54.000 0.114 0.000 0.870 228 D CB -0.208 40.641 40.800 0.081 0.000 0.917 228 D HN 0.781 nan 8.370 nan 0.000 0.524 229 W N 2.417 123.714 121.300 -0.006 0.000 2.381 229 W HA 0.009 4.667 4.660 -0.002 0.000 0.301 229 W C 1.417 177.909 176.519 -0.045 0.000 1.205 229 W CA 1.150 58.443 57.345 -0.087 0.000 1.285 229 W CB 0.013 29.426 29.460 -0.078 0.000 1.133 229 W HN -0.131 nan 8.180 nan 0.000 0.521 230 A N 2.064 124.973 122.820 0.148 0.000 2.958 230 A HA 0.127 4.446 4.320 -0.003 0.000 0.247 230 A C -0.206 177.335 177.584 -0.072 0.000 1.679 230 A CA 0.352 52.377 52.037 -0.019 0.000 1.345 230 A CB -1.948 17.109 19.000 0.096 0.000 1.013 230 A HN 0.367 nan 8.150 nan 0.000 0.641 231 D N -0.376 119.946 120.400 -0.129 0.000 2.384 231 D HA 0.370 5.008 4.640 -0.003 0.000 0.244 231 D C 1.290 177.550 176.300 -0.066 0.000 1.251 231 D CA 0.011 53.974 54.000 -0.061 0.000 0.961 231 D CB 0.512 41.289 40.800 -0.038 0.000 1.116 231 D HN 0.094 nan 8.370 nan 0.000 0.484 232 A N 0.329 123.122 122.820 -0.046 0.000 1.958 232 A HA -0.313 4.005 4.320 -0.003 0.000 0.221 232 A C 2.100 179.612 177.584 -0.119 0.000 1.178 232 A CA 2.541 54.545 52.037 -0.054 0.000 0.642 232 A CB -0.844 18.133 19.000 -0.040 0.000 0.816 232 A HN 0.557 nan 8.150 nan 0.000 0.453 233 R N -0.904 119.489 120.500 -0.178 0.000 2.148 233 R HA -0.101 4.237 4.340 -0.003 0.000 0.227 233 R C 1.196 177.179 176.300 -0.528 0.000 1.103 233 R CA 2.105 58.001 56.100 -0.340 0.000 0.983 233 R CB -0.626 29.424 30.300 -0.416 0.000 0.874 233 R HN 0.716 nan 8.270 nan 0.000 0.451 234 H N -3.188 115.651 119.070 -0.384 0.000 2.986 234 H HA 0.288 4.843 4.556 -0.002 0.000 0.267 234 H C -1.050 173.977 175.328 -0.502 0.000 1.072 234 H CA 0.110 55.766 56.048 -0.655 0.000 1.202 234 H CB 0.662 29.565 29.762 -1.432 0.000 1.535 234 H HN 0.067 nan 8.280 nan 0.000 0.522 235 Y N 0.477 120.592 120.300 -0.308 0.000 2.482 235 Y HA 0.604 5.153 4.550 -0.002 0.000 0.334 235 Y C -1.609 174.146 175.900 -0.241 0.000 1.091 235 Y CA -1.030 56.945 58.100 -0.208 0.000 1.027 235 Y CB 1.451 39.829 38.460 -0.137 0.000 1.306 235 Y HN 0.026 nan 8.280 nan 0.000 0.446 236 A N 4.406 127.005 122.820 -0.369 0.000 2.549 236 A HA 0.719 5.038 4.320 -0.003 0.000 0.297 236 A C -2.256 175.104 177.584 -0.374 0.000 1.061 236 A CA -0.597 51.313 52.037 -0.211 0.000 0.690 236 A CB 0.852 19.727 19.000 -0.209 0.000 1.287 236 A HN 0.600 nan 8.150 nan 0.000 0.402 237 F N 1.470 121.417 119.950 -0.005 0.000 2.371 237 F HA 0.483 5.008 4.527 -0.003 0.000 0.363 237 F C 1.249 176.963 175.800 -0.143 0.000 1.122 237 F CA 0.014 57.974 58.000 -0.067 0.000 1.129 237 F CB 1.878 40.874 39.000 -0.006 0.000 1.173 237 F HN 0.685 nan 8.300 nan 0.000 0.489 238 G N 2.862 111.616 108.800 -0.077 0.000 2.448 238 G HA2 0.592 4.551 3.960 -0.003 0.000 0.309 238 G HA3 0.592 4.551 3.960 -0.003 0.000 0.309 238 G C -0.642 174.198 174.900 -0.100 0.000 1.027 238 G CA -0.113 44.887 45.100 -0.167 0.000 1.104 238 G HN 0.849 nan 8.290 nan 0.000 0.428 239 A N 2.100 124.890 122.820 -0.050 0.000 2.588 239 A HA 0.916 5.235 4.320 -0.003 0.000 0.290 239 A C 0.262 177.832 177.584 -0.023 0.000 1.136 239 A CA 0.033 52.048 52.037 -0.036 0.000 0.681 239 A CB 1.107 20.087 19.000 -0.034 0.000 1.282 239 A HN 1.382 nan 8.150 nan 0.000 0.421 240 S N -0.511 115.177 115.700 -0.020 0.000 2.589 240 S HA 0.681 5.150 4.470 -0.003 0.000 0.272 240 S C 1.449 176.036 174.600 -0.021 0.000 1.096 240 S CA 0.283 58.476 58.200 -0.013 0.000 0.985 240 S CB 0.347 63.544 63.200 -0.004 0.000 1.278 240 S HN 2.031 nan 8.310 nan 0.000 0.528 241 A N 1.028 123.838 122.820 -0.017 0.000 2.015 241 A HA 0.015 4.333 4.320 -0.003 0.000 0.219 241 A C 2.295 179.866 177.584 -0.022 0.000 1.163 241 A CA 1.871 53.897 52.037 -0.018 0.000 0.646 241 A CB -1.591 17.402 19.000 -0.013 0.000 0.806 241 A HN 0.969 nan 8.150 nan 0.000 0.448 242 S N 0.047 115.734 115.700 -0.023 0.000 2.355 242 S HA -0.143 4.326 4.470 -0.003 0.000 0.222 242 S C 1.852 176.427 174.600 -0.041 0.000 1.031 242 S CA 1.303 59.487 58.200 -0.026 0.000 0.993 242 S CB -0.776 62.412 63.200 -0.020 0.000 0.859 242 S HN 0.470 nan 8.310 nan 0.000 0.453 243 L N 1.347 122.535 121.223 -0.058 0.000 2.042 243 L HA 0.061 4.400 4.340 -0.003 0.000 0.210 243 L C 2.296 179.114 176.870 -0.087 0.000 1.076 243 L CA 1.504 56.289 54.840 -0.091 0.000 0.749 243 L CB -0.953 41.028 42.059 -0.131 0.000 0.893 243 L HN 0.374 nan 8.230 nan 0.000 0.432 244 L N -0.021 121.163 121.223 -0.064 0.000 2.012 244 L HA -0.137 4.202 4.340 -0.003 0.000 0.210 244 L C 2.543 179.388 176.870 -0.042 0.000 1.073 244 L CA 2.186 56.993 54.840 -0.054 0.000 0.748 244 L CB -1.105 40.932 42.059 -0.036 0.000 0.891 244 L HN 0.302 nan 8.230 nan 0.000 0.431 245 A N -1.580 121.222 122.820 -0.030 0.000 1.908 245 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 245 A C 2.550 180.124 177.584 -0.015 0.000 1.181 245 A CA 2.179 54.207 52.037 -0.015 0.000 0.627 245 A CB -1.203 17.791 19.000 -0.010 0.000 0.818 245 A HN 0.563 nan 8.150 nan 0.000 0.445 246 S N -0.701 114.981 115.700 -0.030 0.000 2.406 246 S HA -0.029 4.439 4.470 -0.003 0.000 0.228 246 S C 1.916 176.493 174.600 -0.037 0.000 1.020 246 S CA 1.116 59.297 58.200 -0.031 0.000 0.965 246 S CB -0.515 62.661 63.200 -0.041 0.000 0.798 246 S HN 0.480 nan 8.310 nan 0.000 0.488 247 L N 0.895 122.084 121.223 -0.057 0.000 2.046 247 L HA -0.075 4.264 4.340 -0.003 0.000 0.208 247 L C 2.425 179.284 176.870 -0.017 0.000 1.077 247 L CA 1.147 55.954 54.840 -0.055 0.000 0.747 247 L CB -0.564 41.446 42.059 -0.081 0.000 0.896 247 L HN 0.336 nan 8.230 nan 0.000 0.432 248 L N 0.139 121.357 121.223 -0.009 0.000 2.109 248 L HA -0.182 4.157 4.340 -0.003 0.000 0.207 248 L C 3.236 180.157 176.870 0.086 0.000 1.086 248 L CA 1.473 56.329 54.840 0.027 0.000 0.760 248 L CB -0.824 41.241 42.059 0.011 0.000 0.910 248 L HN 0.234 nan 8.230 nan 0.000 0.437 249 K N 0.477 120.905 120.400 0.046 0.000 2.097 249 K HA -0.023 4.296 4.320 -0.003 0.000 0.205 249 K C 2.212 178.829 176.600 0.030 0.000 1.050 249 K CA 1.314 57.624 56.287 0.038 0.000 0.938 249 K CB -1.223 31.286 32.500 0.015 0.000 0.718 249 K HN 0.399 nan 8.250 nan 0.000 0.442 250 A N 0.773 123.605 122.820 0.020 0.000 1.986 250 A HA 0.011 4.329 4.320 -0.003 0.000 0.220 250 A C 2.168 179.773 177.584 0.036 0.000 1.171 250 A CA 1.583 53.630 52.037 0.016 0.000 0.640 250 A CB -0.310 18.691 19.000 0.002 0.000 0.811 250 A HN 0.459 nan 8.150 nan 0.000 0.451 251 L N -1.359 119.910 121.223 0.076 0.000 2.629 251 L HA 0.318 4.657 4.340 -0.003 0.000 0.230 251 L C 1.328 178.292 176.870 0.156 0.000 1.151 251 L CA 0.440 55.356 54.840 0.126 0.000 0.924 251 L CB -0.043 42.100 42.059 0.140 0.000 1.137 251 L HN 0.534 nan 8.230 nan 0.000 0.457 252 G N -0.475 108.352 108.800 0.045 0.000 2.140 252 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.211 252 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.211 252 G C -0.167 174.504 174.900 -0.382 0.000 1.013 252 G CA -0.258 44.751 45.100 -0.151 0.000 0.705 252 G HN 0.504 nan 8.290 nan 0.000 0.508 253 H N 0.000 119.064 119.070 -0.010 0.000 2.539 253 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 253 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 253 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 253 H HN 0.000 nan 8.280 nan 0.000 0.496