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 3b8m_1_C DATA FIRST_RESID 64 DATA SEQUENCE KWTSAAVVTP PEPVQWQELE KTFTKLRVLD LDIKIDRTEA FNLFIKKFQS DATA SEQUENCE VSLLEEYLRS SPYVMDQLXX XXXDELDLHR AIVALSEKMK AVDDNASKKK DATA SEQUENCE DEPSLYTSWT LSFTAPTSEE AQTVLSGYID YISALVVKES IENVRNKLEI DATA SEQUENCE KTQFEKEKLA QDRIKMKNQL DANIQRLNYS LDIANAAGIK KPVYXXXXXX DATA SEQUENCE XDDPDFSISL GADGIERKLE IEKAVTDVAE LNGELRNRQY LVEQLTKANI DATA SEQUENCE NDVNFTPFKY QLSPSLP 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 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K C 0.000 176.257 176.600 -0.571 0.000 0.988 64 K CA 0.000 56.051 56.287 -0.393 0.000 0.838 64 K CB 0.000 32.278 32.500 -0.371 0.000 1.064 65 W N 1.898 123.177 121.300 -0.036 0.000 2.656 65 W HA 0.473 5.134 4.660 0.000 0.000 0.327 65 W C -0.761 175.737 176.519 -0.034 0.000 1.041 65 W CA -0.645 56.688 57.345 -0.020 0.000 1.229 65 W CB 2.138 31.600 29.460 0.003 0.000 1.397 65 W HN -0.234 nan 8.180 nan 0.000 0.479 66 T N 2.160 116.853 114.554 0.231 0.000 2.791 66 T HA 0.299 4.649 4.350 0.000 0.000 0.288 66 T C -0.342 174.455 174.700 0.162 0.000 0.999 66 T CA -0.503 61.678 62.100 0.135 0.000 0.952 66 T CB 1.325 70.241 68.868 0.080 0.000 0.938 66 T HN 0.296 nan 8.240 nan 0.000 0.444 67 S N 2.305 118.108 115.700 0.171 0.000 2.562 67 S HA 0.744 5.214 4.470 0.000 0.000 0.275 67 S C -0.264 174.433 174.600 0.162 0.000 1.281 67 S CA -0.609 57.689 58.200 0.163 0.000 1.045 67 S CB 0.331 63.643 63.200 0.186 0.000 0.962 67 S HN 0.899 nan 8.310 nan 0.000 0.503 68 A N 2.871 125.763 122.820 0.120 0.000 2.393 68 A HA 0.882 5.202 4.320 0.000 0.000 0.306 68 A C -0.561 177.074 177.584 0.084 0.000 1.050 68 A CA -0.522 51.582 52.037 0.113 0.000 0.724 68 A CB 1.476 20.530 19.000 0.092 0.000 1.248 68 A HN 1.229 nan 8.150 nan 0.000 0.424 69 A N 1.047 123.930 122.820 0.106 0.000 2.413 69 A HA 0.755 5.076 4.320 0.000 0.000 0.307 69 A C -1.132 176.536 177.584 0.141 0.000 1.087 69 A CA -0.519 51.574 52.037 0.093 0.000 0.750 69 A CB 1.575 20.651 19.000 0.126 0.000 1.296 69 A HN 1.269 nan 8.150 nan 0.000 0.423 70 V N 2.410 122.425 119.914 0.168 0.000 2.357 70 V HA 0.520 4.640 4.120 0.000 0.000 0.284 70 V C -0.048 176.203 176.094 0.261 0.000 1.018 70 V CA -0.440 61.980 62.300 0.200 0.000 0.841 70 V CB 1.081 33.003 31.823 0.166 0.000 0.991 70 V HN 1.002 nan 8.190 nan 0.000 0.437 71 V N 2.183 122.242 119.914 0.242 0.000 2.667 71 V HA 0.870 4.990 4.120 0.000 0.000 0.308 71 V C -0.168 176.077 176.094 0.253 0.000 1.048 71 V CA -0.168 62.252 62.300 0.200 0.000 0.928 71 V CB 1.939 33.747 31.823 -0.026 0.000 1.004 71 V HN 0.706 nan 8.190 nan 0.000 0.444 72 T N 4.343 118.947 114.554 0.084 0.000 2.906 72 T HA 0.611 4.961 4.350 0.000 0.000 0.295 72 T C -2.887 171.519 174.700 -0.490 0.000 1.061 72 T CA -1.297 60.673 62.100 -0.217 0.000 1.000 72 T CB 2.238 71.011 68.868 -0.158 0.000 1.103 72 T HN 0.693 nan 8.240 nan 0.000 0.486 73 P HA 0.107 nan 4.420 nan 0.000 0.266 73 P C -2.424 174.698 177.300 -0.297 0.000 1.193 73 P CA -0.819 61.900 63.100 -0.634 0.000 0.770 73 P CB -0.232 31.155 31.700 -0.522 0.000 0.836 74 P HA 0.086 nan 4.420 nan 0.000 0.270 74 P C -0.494 176.626 177.300 -0.300 0.000 1.223 74 P CA 0.244 63.210 63.100 -0.224 0.000 0.785 74 P CB 0.794 32.360 31.700 -0.224 0.000 0.923 75 E N 1.693 121.774 120.200 -0.199 0.000 2.222 75 E HA 0.235 4.585 4.350 0.000 0.000 0.267 75 E C -1.693 174.825 176.600 -0.137 0.000 0.963 75 E CA -1.970 54.324 56.400 -0.178 0.000 0.837 75 E CB 0.460 30.091 29.700 -0.115 0.000 1.183 75 E HN 0.257 nan 8.360 nan 0.000 0.403 76 P HA -0.261 nan 4.420 nan 0.000 0.217 76 P C 1.513 178.840 177.300 0.045 0.000 1.158 76 P CA 1.559 64.629 63.100 -0.050 0.000 0.887 76 P CB -0.124 31.549 31.700 -0.045 0.000 0.792 77 V N -1.891 118.034 119.914 0.018 0.000 2.439 77 V HA -0.313 3.807 4.120 0.000 0.000 0.253 77 V C 1.982 178.119 176.094 0.072 0.000 1.074 77 V CA 1.899 64.219 62.300 0.034 0.000 1.076 77 V CB -2.040 29.788 31.823 0.009 0.000 0.664 77 V HN 0.168 nan 8.190 nan 0.000 0.461 78 Q N -1.568 118.301 119.800 0.115 0.000 2.472 78 Q HA -0.004 4.336 4.340 0.000 0.000 0.208 78 Q C 1.809 178.000 176.000 0.318 0.000 0.958 78 Q CA 1.083 56.999 55.803 0.189 0.000 0.932 78 Q CB -0.085 28.780 28.738 0.210 0.000 1.007 78 Q HN 0.852 nan 8.270 nan 0.000 0.508 79 W N 0.205 121.450 121.300 -0.090 0.000 3.278 79 W HA 0.024 4.684 4.660 0.001 0.000 0.308 79 W C 1.553 177.970 176.519 -0.170 0.000 1.253 79 W CA -0.045 57.212 57.345 -0.146 0.000 1.759 79 W CB 0.688 30.080 29.460 -0.113 0.000 1.093 79 W HN 0.265 nan 8.180 nan 0.000 0.648 80 Q N 1.270 121.085 119.800 0.026 0.000 2.061 80 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 80 Q C 1.736 177.647 176.000 -0.148 0.000 0.984 80 Q CA 2.022 57.799 55.803 -0.043 0.000 0.846 80 Q CB -0.384 28.341 28.738 -0.020 0.000 0.902 80 Q HN 0.266 nan 8.270 nan 0.000 0.421 81 E N -0.890 119.205 120.200 -0.175 0.000 2.058 81 E HA -0.204 4.146 4.350 0.000 0.000 0.194 81 E C 1.751 178.122 176.600 -0.383 0.000 0.997 81 E CA 1.185 57.452 56.400 -0.222 0.000 0.801 81 E CB -0.140 29.453 29.700 -0.177 0.000 0.746 81 E HN 0.226 nan 8.360 nan 0.000 0.450 82 L N 0.996 121.869 121.223 -0.583 0.000 2.079 82 L HA -0.194 4.147 4.340 0.000 0.000 0.210 82 L C 2.190 178.369 176.870 -1.152 0.000 1.081 82 L CA 1.715 55.966 54.840 -0.982 0.000 0.752 82 L CB -0.615 40.645 42.059 -1.333 0.000 0.896 82 L HN 0.061 nan 8.230 nan 0.000 0.433 83 E N -0.629 119.200 120.200 -0.618 0.000 2.152 83 E HA -0.152 4.198 4.350 0.000 0.000 0.192 83 E C 2.145 178.585 176.600 -0.268 0.000 0.983 83 E CA 0.891 57.078 56.400 -0.356 0.000 0.818 83 E CB 0.063 29.730 29.700 -0.056 0.000 0.758 83 E HN 0.321 nan 8.360 nan 0.000 0.467 84 K N -0.621 119.626 120.400 -0.255 0.000 2.097 84 K HA -0.100 4.220 4.320 0.000 0.000 0.206 84 K C 2.094 178.592 176.600 -0.170 0.000 1.049 84 K CA 1.560 57.749 56.287 -0.163 0.000 0.933 84 K CB -0.178 32.242 32.500 -0.133 0.000 0.717 84 K HN 0.131 nan 8.250 nan 0.000 0.442 85 T N 1.213 115.590 114.554 -0.296 0.000 2.668 85 T HA -0.099 4.251 4.350 0.000 0.000 0.262 85 T C 1.521 176.187 174.700 -0.057 0.000 1.045 85 T CA 1.263 63.233 62.100 -0.216 0.000 1.152 85 T CB -0.281 68.401 68.868 -0.311 0.000 0.864 85 T HN 0.056 nan 8.240 nan 0.000 0.419 86 F N 1.868 121.777 119.950 -0.068 0.000 2.287 86 F HA -0.081 4.446 4.527 0.000 0.000 0.301 86 F C 2.670 178.452 175.800 -0.029 0.000 1.069 86 F CA 0.488 58.461 58.000 -0.046 0.000 1.372 86 F CB -1.962 37.015 39.000 -0.038 0.000 1.056 86 F HN 0.153 nan 8.300 nan 0.000 0.523 87 T N 0.059 114.680 114.554 0.112 0.000 2.851 87 T HA -0.097 4.253 4.350 0.000 0.000 0.262 87 T C 1.973 176.698 174.700 0.041 0.000 1.043 87 T CA 0.952 63.090 62.100 0.064 0.000 1.140 87 T CB -0.039 68.846 68.868 0.028 0.000 0.872 87 T HN 0.250 nan 8.240 nan 0.000 0.446 88 K N 1.253 121.666 120.400 0.022 0.000 2.097 88 K HA 0.025 4.345 4.320 0.000 0.000 0.206 88 K C 2.184 178.798 176.600 0.022 0.000 1.049 88 K CA 1.035 57.329 56.287 0.013 0.000 0.933 88 K CB -0.428 32.069 32.500 -0.004 0.000 0.717 88 K HN 0.324 nan 8.250 nan 0.000 0.442 89 L N 0.636 121.886 121.223 0.045 0.000 2.109 89 L HA -0.059 4.282 4.340 0.000 0.000 0.207 89 L C 2.785 179.675 176.870 0.035 0.000 1.086 89 L CA 0.784 55.649 54.840 0.042 0.000 0.760 89 L CB -0.416 41.684 42.059 0.068 0.000 0.910 89 L HN 0.170 nan 8.230 nan 0.000 0.437 90 R N 0.296 120.825 120.500 0.048 0.000 2.103 90 R HA -0.167 4.174 4.340 0.000 0.000 0.242 90 R C 2.194 178.509 176.300 0.025 0.000 1.142 90 R CA 1.586 57.707 56.100 0.035 0.000 0.960 90 R CB -0.239 30.087 30.300 0.045 0.000 0.858 90 R HN 0.131 nan 8.270 nan 0.000 0.439 91 V N 1.096 121.025 119.914 0.025 0.000 2.490 91 V HA -0.181 3.939 4.120 0.000 0.000 0.250 91 V C 1.803 177.906 176.094 0.014 0.000 1.061 91 V CA 1.366 63.679 62.300 0.023 0.000 1.064 91 V CB -0.217 31.619 31.823 0.022 0.000 0.670 91 V HN 0.354 nan 8.190 nan 0.000 0.461 92 L N 0.210 121.435 121.223 0.004 0.000 2.672 92 L HA 0.181 4.521 4.340 0.000 0.000 0.236 92 L C 0.795 177.667 176.870 0.003 0.000 1.186 92 L CA 0.354 55.187 54.840 -0.012 0.000 0.977 92 L CB -0.858 41.184 42.059 -0.028 0.000 1.203 92 L HN 0.419 nan 8.230 nan 0.000 0.448 93 D N 0.934 121.342 120.400 0.013 0.000 2.800 93 D HA -0.212 4.428 4.640 0.000 0.000 0.232 93 D C -0.559 175.750 176.300 0.014 0.000 1.137 93 D CA 0.545 54.556 54.000 0.018 0.000 0.718 93 D CB -0.605 40.211 40.800 0.027 0.000 1.084 93 D HN 0.120 nan 8.370 nan 0.000 0.432 94 L N 0.825 122.053 121.223 0.008 0.000 2.427 94 L HA 0.474 4.814 4.340 0.000 0.000 0.264 94 L C -1.342 175.520 176.870 -0.013 0.000 0.989 94 L CA -0.705 54.133 54.840 -0.002 0.000 0.865 94 L CB 1.621 43.682 42.059 0.003 0.000 1.209 94 L HN 0.024 nan 8.230 nan 0.000 0.430 95 D N 5.716 126.097 120.400 -0.030 0.000 2.274 95 D HA 0.437 5.077 4.640 0.000 0.000 0.239 95 D C -1.030 175.212 176.300 -0.097 0.000 1.104 95 D CA 0.096 54.068 54.000 -0.048 0.000 0.840 95 D CB 1.283 42.060 40.800 -0.039 0.000 1.100 95 D HN 0.678 nan 8.370 nan 0.000 0.477 96 I N 2.697 123.168 120.570 -0.164 0.000 2.787 96 I HA 0.325 4.495 4.170 0.000 0.000 0.294 96 I C -1.737 173.977 176.117 -0.671 0.000 1.365 96 I CA -0.607 60.518 61.300 -0.292 0.000 1.029 96 I CB 1.864 39.740 38.000 -0.207 0.000 1.313 96 I HN 0.401 nan 8.210 nan 0.000 0.431 97 K N 6.567 126.532 120.400 -0.724 0.000 2.533 97 K HA 0.636 4.956 4.320 0.000 0.000 0.284 97 K C -1.937 174.316 176.600 -0.579 0.000 1.025 97 K CA -0.964 54.684 56.287 -1.066 0.000 0.900 97 K CB 2.317 34.552 32.500 -0.441 0.000 1.519 97 K HN 0.520 nan 8.250 nan 0.000 0.432 98 I N 1.377 121.825 120.570 -0.204 0.000 2.439 98 I HA 0.145 4.315 4.170 0.000 0.000 0.283 98 I C -1.082 175.215 176.117 0.300 0.000 1.023 98 I CA -0.786 60.598 61.300 0.140 0.000 1.100 98 I CB 1.783 39.942 38.000 0.264 0.000 1.238 98 I HN 0.724 nan 8.210 nan 0.000 0.445 99 D N 4.978 125.467 120.400 0.147 0.000 2.450 99 D HA 0.070 4.710 4.640 0.000 0.000 0.247 99 D C 1.389 177.739 176.300 0.084 0.000 1.162 99 D CA 0.236 54.287 54.000 0.085 0.000 0.879 99 D CB 1.034 41.856 40.800 0.036 0.000 1.163 99 D HN 0.380 nan 8.370 nan 0.000 0.472 100 R N 1.766 122.158 120.500 -0.180 0.000 2.117 100 R HA -0.131 4.209 4.340 0.000 0.000 0.243 100 R C 1.680 177.895 176.300 -0.142 0.000 1.143 100 R CA 1.662 57.478 56.100 -0.473 0.000 0.968 100 R CB -0.144 29.656 30.300 -0.833 0.000 0.863 100 R HN 0.506 nan 8.270 nan 0.000 0.444 101 T N 0.194 114.710 114.554 -0.062 0.000 2.942 101 T HA -0.061 4.289 4.350 0.000 0.000 0.265 101 T C 1.393 176.185 174.700 0.154 0.000 1.062 101 T CA 0.945 63.075 62.100 0.050 0.000 1.139 101 T CB 0.035 68.913 68.868 0.017 0.000 0.883 101 T HN 0.338 nan 8.240 nan 0.000 0.468 102 E N 0.925 121.197 120.200 0.120 0.000 2.152 102 E HA 0.040 4.390 4.350 0.000 0.000 0.192 102 E C 2.423 179.132 176.600 0.182 0.000 0.983 102 E CA 0.778 57.258 56.400 0.134 0.000 0.818 102 E CB -0.103 29.658 29.700 0.101 0.000 0.758 102 E HN 0.441 nan 8.360 nan 0.000 0.467 103 A N 0.595 123.568 122.820 0.255 0.000 1.930 103 A HA -0.158 4.162 4.320 0.000 0.000 0.217 103 A C 1.898 179.676 177.584 0.325 0.000 1.175 103 A CA 0.792 53.035 52.037 0.343 0.000 0.627 103 A CB -0.555 18.793 19.000 0.580 0.000 0.815 103 A HN 0.333 nan 8.150 nan 0.000 0.443 104 F N 1.510 121.539 119.950 0.132 0.000 2.051 104 F HA -0.187 4.341 4.527 0.000 0.000 0.296 104 F C 1.941 177.791 175.800 0.083 0.000 1.122 104 F CA 2.132 60.191 58.000 0.098 0.000 1.201 104 F CB -0.741 38.273 39.000 0.023 0.000 0.978 104 F HN 0.323 nan 8.300 nan 0.000 0.472 105 N N 0.159 118.894 118.700 0.059 0.000 2.192 105 N HA -0.231 4.509 4.740 0.000 0.000 0.188 105 N C 1.717 177.147 175.510 -0.133 0.000 1.013 105 N CA 1.159 54.146 53.050 -0.104 0.000 0.863 105 N CB -0.262 38.254 38.487 0.049 0.000 0.990 105 N HN 0.286 nan 8.380 nan 0.000 0.430 106 L N 0.177 121.391 121.223 -0.015 0.000 2.131 106 L HA 0.027 4.367 4.340 0.000 0.000 0.206 106 L C 1.818 178.659 176.870 -0.048 0.000 1.087 106 L CA 1.153 55.987 54.840 -0.009 0.000 0.767 106 L CB -0.723 41.374 42.059 0.063 0.000 0.917 106 L HN 0.056 nan 8.230 nan 0.000 0.441 107 F N 0.295 120.142 119.950 -0.172 0.000 2.043 107 F HA -0.297 4.231 4.527 0.000 0.000 0.297 107 F C 2.248 177.850 175.800 -0.330 0.000 1.121 107 F CA 2.095 59.967 58.000 -0.214 0.000 1.199 107 F CB -0.313 38.572 39.000 -0.192 0.000 0.968 107 F HN 0.037 nan 8.300 nan 0.000 0.478 108 I N 0.788 121.021 120.570 -0.561 0.000 2.208 108 I HA -0.311 3.859 4.170 0.000 0.000 0.245 108 I C 2.445 178.278 176.117 -0.473 0.000 1.097 108 I CA 1.657 62.486 61.300 -0.784 0.000 1.363 108 I CB -1.429 35.841 38.000 -1.217 0.000 1.051 108 I HN 0.314 nan 8.210 nan 0.000 0.413 109 K N 1.444 121.649 120.400 -0.325 0.000 2.026 109 K HA -0.207 4.113 4.320 0.000 0.000 0.208 109 K C 2.143 178.664 176.600 -0.131 0.000 1.048 109 K CA 1.547 57.731 56.287 -0.171 0.000 0.929 109 K CB 0.041 32.476 32.500 -0.108 0.000 0.713 109 K HN 0.220 nan 8.250 nan 0.000 0.439 110 K N -0.272 120.023 120.400 -0.175 0.000 2.057 110 K HA -0.145 4.176 4.320 0.000 0.000 0.206 110 K C 1.997 178.503 176.600 -0.157 0.000 1.050 110 K CA 1.439 57.635 56.287 -0.152 0.000 0.935 110 K CB -0.266 32.127 32.500 -0.179 0.000 0.715 110 K HN 0.130 nan 8.250 nan 0.000 0.439 111 F N 2.413 122.074 119.950 -0.482 0.000 2.120 111 F HA -0.272 4.255 4.527 0.000 0.000 0.300 111 F C 1.950 177.710 175.800 -0.066 0.000 1.095 111 F CA 1.645 59.389 58.000 -0.427 0.000 1.249 111 F CB 0.106 38.696 39.000 -0.683 0.000 0.995 111 F HN 0.060 nan 8.300 nan 0.000 0.480 112 Q N -0.519 119.377 119.800 0.160 0.000 2.444 112 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 112 Q C 0.760 176.804 176.000 0.072 0.000 0.948 112 Q CA 0.260 56.160 55.803 0.162 0.000 0.946 112 Q CB 0.071 28.893 28.738 0.141 0.000 1.027 112 Q HN 0.223 nan 8.270 nan 0.000 0.513 113 S N 0.238 115.961 115.700 0.038 0.000 2.481 113 S HA 0.050 4.520 4.470 0.000 0.000 0.282 113 S C 1.198 175.818 174.600 0.033 0.000 1.243 113 S CA -0.484 57.736 58.200 0.033 0.000 1.078 113 S CB 0.910 64.126 63.200 0.027 0.000 0.916 113 S HN 0.091 nan 8.310 nan 0.000 0.495 114 V N 5.446 125.373 119.914 0.021 0.000 2.427 114 V HA -0.092 4.028 4.120 0.000 0.000 0.248 114 V C 2.579 178.670 176.094 -0.004 0.000 1.051 114 V CA 2.156 64.453 62.300 -0.005 0.000 1.048 114 V CB -0.845 30.978 31.823 -0.000 0.000 0.666 114 V HN 0.915 nan 8.190 nan 0.000 0.456 115 S N -0.226 115.487 115.700 0.022 0.000 2.382 115 S HA -0.082 4.388 4.470 0.000 0.000 0.228 115 S C 1.876 176.513 174.600 0.063 0.000 1.027 115 S CA 1.300 59.520 58.200 0.034 0.000 0.991 115 S CB -0.254 62.971 63.200 0.042 0.000 0.823 115 S HN 0.459 nan 8.310 nan 0.000 0.469 116 L N 0.577 121.859 121.223 0.098 0.000 2.093 116 L HA -0.085 4.255 4.340 0.000 0.000 0.208 116 L C 2.331 179.348 176.870 0.245 0.000 1.085 116 L CA 0.731 55.698 54.840 0.212 0.000 0.755 116 L CB -0.399 41.790 42.059 0.216 0.000 0.904 116 L HN 0.315 nan 8.230 nan 0.000 0.435 117 L N 0.020 121.290 121.223 0.079 0.000 2.017 117 L HA -0.204 4.136 4.340 0.000 0.000 0.208 117 L C 2.330 179.095 176.870 -0.175 0.000 1.073 117 L CA 1.788 56.492 54.840 -0.227 0.000 0.745 117 L CB -0.550 41.226 42.059 -0.471 0.000 0.894 117 L HN 0.195 nan 8.230 nan 0.000 0.432 118 E N -0.498 119.637 120.200 -0.109 0.000 2.058 118 E HA -0.309 4.041 4.350 0.000 0.000 0.194 118 E C 2.106 178.657 176.600 -0.082 0.000 0.997 118 E CA 1.576 57.913 56.400 -0.105 0.000 0.801 118 E CB -0.171 29.483 29.700 -0.075 0.000 0.746 118 E HN 0.630 nan 8.360 nan 0.000 0.450 119 E N -0.112 120.084 120.200 -0.007 0.000 2.085 119 E HA -0.246 4.104 4.350 0.000 0.000 0.194 119 E C 1.936 178.487 176.600 -0.081 0.000 0.994 119 E CA 1.104 57.518 56.400 0.023 0.000 0.801 119 E CB -0.115 29.675 29.700 0.150 0.000 0.743 119 E HN 0.286 nan 8.360 nan 0.000 0.453 120 Y N 1.045 121.139 120.300 -0.343 0.000 2.109 120 Y HA -0.204 4.346 4.550 0.000 0.000 0.285 120 Y C 1.914 177.591 175.900 -0.372 0.000 1.131 120 Y CA 1.705 59.411 58.100 -0.657 0.000 1.121 120 Y CB -0.496 37.409 38.460 -0.925 0.000 0.987 120 Y HN -0.005 nan 8.280 nan 0.000 0.495 121 L N 0.187 121.103 121.223 -0.511 0.000 1.990 121 L HA -0.293 4.047 4.340 0.000 0.000 0.213 121 L C 2.696 179.350 176.870 -0.361 0.000 1.072 121 L CA 2.051 56.603 54.840 -0.479 0.000 0.755 121 L CB -0.664 41.232 42.059 -0.272 0.000 0.889 121 L HN 0.132 nan 8.230 nan 0.000 0.432 122 R N -0.077 120.280 120.500 -0.238 0.000 2.303 122 R HA -0.132 4.208 4.340 0.000 0.000 0.225 122 R C 1.514 177.724 176.300 -0.150 0.000 1.114 122 R CA 1.360 57.368 56.100 -0.152 0.000 1.007 122 R CB 0.027 30.273 30.300 -0.088 0.000 0.861 122 R HN 0.520 nan 8.270 nan 0.000 0.471 123 S N -2.098 113.470 115.700 -0.220 0.000 2.847 123 S HA 0.085 4.556 4.470 0.000 0.000 0.254 123 S C 0.047 174.525 174.600 -0.203 0.000 1.039 123 S CA -0.556 57.550 58.200 -0.156 0.000 1.113 123 S CB 0.837 63.989 63.200 -0.080 0.000 1.092 123 S HN 0.088 nan 8.310 nan 0.000 0.620 124 S N 3.494 118.988 115.700 -0.344 0.000 2.439 124 S HA 0.401 4.871 4.470 0.000 0.000 0.282 124 S C -1.153 173.369 174.600 -0.130 0.000 1.170 124 S CA -1.417 56.605 58.200 -0.296 0.000 1.054 124 S CB 0.986 63.856 63.200 -0.551 0.000 0.956 124 S HN 0.150 nan 8.310 nan 0.000 0.490 125 P HA -0.187 nan 4.420 nan 0.000 0.216 125 P C 1.111 178.411 177.300 -0.000 0.000 1.150 125 P CA 1.254 64.341 63.100 -0.021 0.000 0.843 125 P CB -0.166 31.538 31.700 0.006 0.000 0.787 126 Y N 1.037 121.292 120.300 -0.076 0.000 2.165 126 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 126 Y C 2.153 178.013 175.900 -0.066 0.000 1.155 126 Y CA 1.478 59.546 58.100 -0.054 0.000 1.164 126 Y CB -0.596 37.844 38.460 -0.032 0.000 0.978 126 Y HN -0.288 nan 8.280 nan 0.000 0.513 127 V N -0.217 119.756 119.914 0.097 0.000 2.788 127 V HA -0.227 3.894 4.120 0.000 0.000 0.251 127 V C 2.113 178.162 176.094 -0.074 0.000 1.068 127 V CA 1.221 63.528 62.300 0.012 0.000 1.090 127 V CB -0.362 31.427 31.823 -0.056 0.000 0.710 127 V HN 0.420 nan 8.190 nan 0.000 0.467 128 M N -0.246 119.302 119.600 -0.087 0.000 2.319 128 M HA -0.059 4.422 4.480 0.000 0.000 0.265 128 M C 1.672 177.923 176.300 -0.082 0.000 1.068 128 M CA 1.348 56.599 55.300 -0.081 0.000 1.118 128 M CB -1.082 31.473 32.600 -0.075 0.000 1.395 128 M HN 0.309 nan 8.290 nan 0.000 0.435 129 D N 0.253 120.588 120.400 -0.108 0.000 2.224 129 D HA -0.065 4.575 4.640 0.000 0.000 0.205 129 D C 0.654 176.879 176.300 -0.124 0.000 0.965 129 D CA 0.642 54.573 54.000 -0.114 0.000 0.852 129 D CB 0.056 40.776 40.800 -0.134 0.000 0.947 129 D HN 0.391 nan 8.370 nan 0.000 0.494 130 Q N 0.806 120.515 119.800 -0.153 0.000 3.004 130 Q HA 0.142 4.482 4.340 0.000 0.000 0.256 130 Q C -0.116 175.844 176.000 -0.065 0.000 1.387 130 Q CA 0.037 55.770 55.803 -0.117 0.000 0.962 130 Q CB 0.179 28.839 28.738 -0.130 0.000 1.676 130 Q HN 0.333 nan 8.270 nan 0.000 0.568 138 E N -0.953 119.249 120.200 0.003 0.000 3.706 138 E HA 0.297 4.647 4.350 0.000 0.000 0.266 138 E C 1.122 177.729 176.600 0.012 0.000 1.251 138 E CA -0.148 56.254 56.400 0.004 0.000 1.870 138 E CB 0.377 30.077 29.700 0.000 0.000 1.842 138 E HN 0.174 nan 8.360 nan 0.000 0.862 139 L N 1.462 122.693 121.223 0.014 0.000 2.766 139 L HA 0.341 4.681 4.340 0.000 0.000 0.242 139 L C 0.319 177.212 176.870 0.040 0.000 1.136 139 L CA 0.589 55.442 54.840 0.022 0.000 0.933 139 L CB -0.267 41.792 42.059 0.001 0.000 1.241 139 L HN 0.102 nan 8.230 nan 0.000 0.522 140 D N -0.064 120.354 120.400 0.031 0.000 2.347 140 D HA -0.042 4.598 4.640 0.000 0.000 0.213 140 D C 2.135 178.457 176.300 0.036 0.000 0.985 140 D CA 0.280 54.300 54.000 0.033 0.000 0.879 140 D CB 0.527 41.337 40.800 0.016 0.000 0.919 140 D HN 0.143 nan 8.370 nan 0.000 0.526 141 L N 0.269 121.514 121.223 0.037 0.000 2.012 141 L HA -0.195 4.145 4.340 0.000 0.000 0.210 141 L C 2.151 179.045 176.870 0.039 0.000 1.073 141 L CA 1.992 56.848 54.840 0.026 0.000 0.748 141 L CB -0.723 41.349 42.059 0.022 0.000 0.891 141 L HN 0.074 nan 8.230 nan 0.000 0.431 142 H N -0.459 118.602 119.070 -0.016 0.000 2.352 142 H HA -0.129 4.428 4.556 0.000 0.000 0.299 142 H C 2.335 177.656 175.328 -0.011 0.000 1.097 142 H CA 2.089 58.129 56.048 -0.015 0.000 1.311 142 H CB 0.038 29.793 29.762 -0.012 0.000 1.377 142 H HN 0.308 nan 8.280 nan 0.000 0.504 143 R N -0.214 120.348 120.500 0.104 0.000 2.120 143 R HA -0.070 4.271 4.340 0.000 0.000 0.234 143 R C 2.514 178.803 176.300 -0.018 0.000 1.123 143 R CA 1.002 57.130 56.100 0.046 0.000 0.975 143 R CB -0.164 30.168 30.300 0.054 0.000 0.866 143 R HN 0.394 nan 8.270 nan 0.000 0.446 144 A N 1.117 123.924 122.820 -0.022 0.000 1.897 144 A HA -0.078 4.242 4.320 0.000 0.000 0.215 144 A C 2.006 179.558 177.584 -0.054 0.000 1.181 144 A CA 0.874 52.895 52.037 -0.028 0.000 0.620 144 A CB -0.190 18.800 19.000 -0.017 0.000 0.821 144 A HN 0.047 nan 8.150 nan 0.000 0.443 145 I N 0.109 120.618 120.570 -0.102 0.000 2.142 145 I HA -0.180 3.990 4.170 0.000 0.000 0.240 145 I C 2.560 178.583 176.117 -0.156 0.000 1.078 145 I CA 1.116 62.332 61.300 -0.140 0.000 1.343 145 I CB -1.504 36.381 38.000 -0.191 0.000 1.046 145 I HN 0.123 nan 8.210 nan 0.000 0.405 146 V N 1.569 121.348 119.914 -0.225 0.000 2.250 146 V HA -0.332 3.788 4.120 0.000 0.000 0.250 146 V C 2.797 178.849 176.094 -0.071 0.000 1.060 146 V CA 2.277 64.480 62.300 -0.161 0.000 1.030 146 V CB -1.223 30.514 31.823 -0.143 0.000 0.643 146 V HN 0.510 nan 8.190 nan 0.000 0.445 147 A N -1.008 121.783 122.820 -0.048 0.000 1.968 147 A HA -0.063 4.257 4.320 0.000 0.000 0.217 147 A C 2.203 179.788 177.584 0.002 0.000 1.169 147 A CA 1.362 53.388 52.037 -0.019 0.000 0.638 147 A CB -0.436 18.555 19.000 -0.014 0.000 0.812 147 A HN 0.507 nan 8.150 nan 0.000 0.446 148 L N 0.437 121.667 121.223 0.013 0.000 2.017 148 L HA -0.203 4.137 4.340 0.000 0.000 0.208 148 L C 3.015 179.960 176.870 0.125 0.000 1.073 148 L CA 1.731 56.626 54.840 0.092 0.000 0.745 148 L CB -0.446 41.660 42.059 0.078 0.000 0.894 148 L HN 0.613 nan 8.230 nan 0.000 0.432 149 S N -0.969 114.742 115.700 0.018 0.000 2.442 149 S HA -0.194 4.277 4.470 0.000 0.000 0.236 149 S C 1.552 176.170 174.600 0.030 0.000 1.007 149 S CA 1.015 59.206 58.200 -0.014 0.000 0.965 149 S CB -0.391 62.759 63.200 -0.082 0.000 0.773 149 S HN 0.480 nan 8.310 nan 0.000 0.504 150 E N 0.983 121.203 120.200 0.032 0.000 2.478 150 E HA 0.045 4.396 4.350 0.000 0.000 0.198 150 E C 1.458 178.083 176.600 0.043 0.000 1.046 150 E CA 0.483 56.901 56.400 0.031 0.000 0.870 150 E CB 0.091 29.797 29.700 0.009 0.000 0.818 150 E HN 0.526 nan 8.360 nan 0.000 0.527 151 K N -0.201 120.239 120.400 0.067 0.000 2.374 151 K HA 0.152 4.472 4.320 0.000 0.000 0.196 151 K C 0.345 177.027 176.600 0.137 0.000 1.023 151 K CA 0.082 56.348 56.287 -0.035 0.000 1.103 151 K CB 0.529 32.830 32.500 -0.332 0.000 0.848 151 K HN 0.099 nan 8.250 nan 0.000 0.528 152 M N 1.829 121.629 119.600 0.334 0.000 2.146 152 M HA 0.218 4.699 4.480 0.000 0.000 0.357 152 M C -0.275 176.208 176.300 0.305 0.000 1.261 152 M CA 0.332 55.864 55.300 0.387 0.000 1.106 152 M CB 0.886 33.573 32.600 0.146 0.000 1.612 152 M HN -0.097 nan 8.290 nan 0.000 0.470 153 K N 1.792 122.418 120.400 0.377 0.000 2.477 153 K HA 0.883 5.203 4.320 0.000 0.000 0.255 153 K C -1.294 175.533 176.600 0.378 0.000 0.952 153 K CA -0.887 55.594 56.287 0.324 0.000 0.826 153 K CB 2.640 35.258 32.500 0.197 0.000 1.331 153 K HN 0.686 nan 8.250 nan 0.000 0.437 154 A N 1.307 124.323 122.820 0.328 0.000 2.398 154 A HA 0.697 5.017 4.320 0.000 0.000 0.301 154 A C -1.425 176.355 177.584 0.328 0.000 1.041 154 A CA -0.657 51.563 52.037 0.306 0.000 0.711 154 A CB 1.534 20.691 19.000 0.261 0.000 1.240 154 A HN 0.325 nan 8.150 nan 0.000 0.420 155 V N 2.191 122.215 119.914 0.184 0.000 2.733 155 V HA 0.297 4.417 4.120 0.000 0.000 0.306 155 V C -1.030 174.597 176.094 -0.778 0.000 1.084 155 V CA -0.673 61.485 62.300 -0.237 0.000 0.905 155 V CB 2.087 33.848 31.823 -0.104 0.000 1.010 155 V HN 1.004 nan 8.190 nan 0.000 0.424 156 D N 2.978 122.536 120.400 -1.404 0.000 2.401 156 D HA 0.068 4.709 4.640 0.000 0.000 0.254 156 D C 0.741 176.687 176.300 -0.590 0.000 1.192 156 D CA 0.203 53.349 54.000 -1.425 0.000 0.885 156 D CB 1.463 41.631 40.800 -1.053 0.000 1.147 156 D HN 0.511 nan 8.370 nan 0.000 0.478 157 D N 2.422 122.588 120.400 -0.390 0.000 2.219 157 D HA -0.086 4.554 4.640 0.000 0.000 0.205 157 D C 0.562 176.763 176.300 -0.165 0.000 0.970 157 D CA 0.814 54.701 54.000 -0.189 0.000 0.851 157 D CB 0.187 40.938 40.800 -0.082 0.000 0.943 157 D HN 0.471 nan 8.370 nan 0.000 0.488 158 N N -0.300 118.292 118.700 -0.180 0.000 2.234 158 N HA 0.204 4.945 4.740 0.000 0.000 0.227 158 N C 0.670 176.110 175.510 -0.116 0.000 1.151 158 N CA 0.017 52.991 53.050 -0.128 0.000 0.865 158 N CB 1.432 39.856 38.487 -0.106 0.000 1.066 158 N HN 0.029 nan 8.380 nan 0.000 0.515 159 A N 0.534 123.261 122.820 -0.154 0.000 2.167 159 A HA 0.080 4.400 4.320 0.000 0.000 0.208 159 A C 1.240 178.762 177.584 -0.104 0.000 1.198 159 A CA 0.135 52.100 52.037 -0.121 0.000 0.863 159 A CB 0.091 18.999 19.000 -0.153 0.000 0.904 159 A HN 0.165 nan 8.150 nan 0.000 0.484 160 S N 0.415 116.044 115.700 -0.119 0.000 2.738 160 S HA 0.513 4.984 4.470 0.000 0.000 0.227 160 S C -0.160 174.396 174.600 -0.073 0.000 1.311 160 S CA -0.490 57.657 58.200 -0.088 0.000 1.249 160 S CB -0.194 62.951 63.200 -0.092 0.000 1.030 160 S HN 0.383 nan 8.310 nan 0.000 0.512 161 K N 0.525 120.885 120.400 -0.067 0.000 2.482 161 K HA 0.590 4.910 4.320 0.000 0.000 0.257 161 K C -0.415 176.157 176.600 -0.046 0.000 0.969 161 K CA -0.770 55.482 56.287 -0.058 0.000 0.842 161 K CB 1.383 33.842 32.500 -0.068 0.000 1.359 161 K HN 0.121 nan 8.250 nan 0.000 0.441 162 K N 1.159 121.535 120.400 -0.040 0.000 2.079 162 K HA 0.066 4.387 4.320 0.000 0.000 0.255 162 K C 0.687 177.267 176.600 -0.033 0.000 1.114 162 K CA 0.727 56.995 56.287 -0.032 0.000 1.056 162 K CB -1.070 31.414 32.500 -0.028 0.000 1.176 162 K HN 0.648 nan 8.250 nan 0.000 0.353 163 K N 1.243 121.623 120.400 -0.033 0.000 2.720 163 K HA -0.083 4.237 4.320 0.000 0.000 0.206 163 K C 1.329 177.913 176.600 -0.026 0.000 1.000 163 K CA 1.099 57.367 56.287 -0.032 0.000 1.067 163 K CB -0.808 31.675 32.500 -0.028 0.000 0.861 163 K HN 0.810 nan 8.250 nan 0.000 0.492 164 D N 0.481 120.866 120.400 -0.025 0.000 2.103 164 D HA -0.074 4.566 4.640 0.000 0.000 0.199 164 D C -0.035 176.251 176.300 -0.025 0.000 0.978 164 D CA 0.949 54.936 54.000 -0.022 0.000 0.829 164 D CB 0.202 40.991 40.800 -0.020 0.000 0.981 164 D HN 0.572 nan 8.370 nan 0.000 0.464 165 E N 0.545 120.726 120.200 -0.031 0.000 2.042 165 E HA 0.307 4.657 4.350 0.000 0.000 0.260 165 E C -2.337 174.234 176.600 -0.048 0.000 0.975 165 E CA -1.786 54.593 56.400 -0.036 0.000 0.799 165 E CB 1.380 31.058 29.700 -0.037 0.000 1.131 165 E HN 0.154 nan 8.360 nan 0.000 0.423 166 P HA -0.009 nan 4.420 nan 0.000 0.267 166 P C -0.347 176.907 177.300 -0.078 0.000 1.209 166 P CA -0.094 62.974 63.100 -0.053 0.000 0.763 166 P CB 1.076 32.755 31.700 -0.036 0.000 0.816 167 S N 2.358 117.989 115.700 -0.114 0.000 2.584 167 S HA 0.032 4.503 4.470 0.000 0.000 0.270 167 S C 1.285 175.769 174.600 -0.194 0.000 1.346 167 S CA -0.516 57.570 58.200 -0.189 0.000 1.018 167 S CB 0.088 63.120 63.200 -0.279 0.000 0.899 167 S HN 0.340 nan 8.310 nan 0.000 0.542 168 L N 2.935 124.009 121.223 -0.249 0.000 2.191 168 L HA 0.122 4.462 4.340 0.000 0.000 0.212 168 L C -0.025 176.831 176.870 -0.024 0.000 1.103 168 L CA 1.567 56.337 54.840 -0.118 0.000 0.769 168 L CB -0.805 41.234 42.059 -0.033 0.000 0.908 168 L HN 0.798 nan 8.230 nan 0.000 0.438 169 Y N -5.249 115.034 120.300 -0.028 0.000 2.552 169 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 169 Y C -0.015 175.864 175.900 -0.036 0.000 1.094 169 Y CA -1.819 56.254 58.100 -0.046 0.000 1.028 169 Y CB -0.178 38.247 38.460 -0.059 0.000 1.321 169 Y HN -0.370 nan 8.280 nan 0.000 0.456 170 T N 3.088 117.711 114.554 0.116 0.000 2.940 170 T HA 0.468 4.818 4.350 0.000 0.000 0.309 170 T C -0.136 174.690 174.700 0.211 0.000 1.056 170 T CA 0.568 62.734 62.100 0.111 0.000 1.137 170 T CB 0.148 69.053 68.868 0.061 0.000 0.976 170 T HN 0.893 nan 8.240 nan 0.000 0.547 171 S N 1.460 117.319 115.700 0.265 0.000 2.535 171 S HA 0.616 5.086 4.470 0.000 0.000 0.272 171 S C -2.030 172.827 174.600 0.429 0.000 1.149 171 S CA -1.166 57.246 58.200 0.354 0.000 0.888 171 S CB 0.924 64.326 63.200 0.337 0.000 1.110 171 S HN 0.638 nan 8.310 nan 0.000 0.463 172 W N 1.122 122.560 121.300 0.230 0.000 2.761 172 W HA 0.643 5.303 4.660 0.001 0.000 0.340 172 W C -0.200 176.371 176.519 0.086 0.000 1.072 172 W CA -0.424 57.010 57.345 0.148 0.000 1.215 172 W CB 2.205 31.747 29.460 0.136 0.000 1.420 172 W HN 0.666 nan 8.180 nan 0.000 0.519 173 T N 4.476 119.161 114.554 0.218 0.000 2.749 173 T HA 0.598 4.948 4.350 0.000 0.000 0.287 173 T C -0.342 174.445 174.700 0.145 0.000 0.970 173 T CA -0.448 61.742 62.100 0.150 0.000 0.980 173 T CB 0.068 68.987 68.868 0.085 0.000 0.924 173 T HN 0.067 nan 8.240 nan 0.000 0.456 174 L N 3.390 124.679 121.223 0.110 0.000 2.334 174 L HA 0.792 5.132 4.340 0.000 0.000 0.276 174 L C 0.223 177.202 176.870 0.181 0.000 1.014 174 L CA -0.821 54.063 54.840 0.073 0.000 0.815 174 L CB 1.774 43.769 42.059 -0.106 0.000 1.268 174 L HN 0.692 nan 8.230 nan 0.000 0.428 175 S N 1.502 117.362 115.700 0.266 0.000 2.533 175 S HA 0.719 5.190 4.470 0.000 0.000 0.271 175 S C -1.297 173.526 174.600 0.373 0.000 1.143 175 S CA -0.699 57.660 58.200 0.264 0.000 0.891 175 S CB 2.186 65.490 63.200 0.174 0.000 1.105 175 S HN 0.423 nan 8.310 nan 0.000 0.468 176 F N 1.369 121.414 119.950 0.158 0.000 2.556 176 F HA 0.701 5.228 4.527 0.000 0.000 0.314 176 F C -0.574 175.294 175.800 0.113 0.000 1.106 176 F CA -0.094 57.984 58.000 0.130 0.000 0.911 176 F CB 2.349 41.425 39.000 0.126 0.000 1.190 176 F HN 0.714 nan 8.300 nan 0.000 0.448 177 T N 5.040 119.145 114.554 -0.749 0.000 2.797 177 T HA 0.854 5.204 4.350 0.000 0.000 0.279 177 T C -0.819 173.488 174.700 -0.655 0.000 0.991 177 T CA -0.321 61.484 62.100 -0.492 0.000 0.979 177 T CB 1.098 69.812 68.868 -0.256 0.000 0.943 177 T HN 0.828 nan 8.240 nan 0.000 0.444 178 A N 4.567 127.252 122.820 -0.224 0.000 2.566 178 A HA 0.788 5.109 4.320 0.000 0.000 0.292 178 A C -2.297 175.351 177.584 0.106 0.000 1.112 178 A CA -1.604 50.396 52.037 -0.061 0.000 0.707 178 A CB 0.913 19.979 19.000 0.110 0.000 1.302 178 A HN 0.482 nan 8.150 nan 0.000 0.409 179 P HA -0.052 nan 4.420 nan 0.000 0.216 179 P C 0.474 177.988 177.300 0.356 0.000 1.150 179 P CA 1.696 64.900 63.100 0.173 0.000 0.843 179 P CB 0.039 31.806 31.700 0.111 0.000 0.787 180 T N -2.206 112.525 114.554 0.294 0.000 2.925 180 T HA 0.258 4.608 4.350 0.000 0.000 0.285 180 T C 1.260 176.004 174.700 0.073 0.000 1.021 180 T CA -0.236 61.982 62.100 0.195 0.000 1.042 180 T CB 1.581 70.507 68.868 0.096 0.000 1.037 180 T HN -0.047 nan 8.240 nan 0.000 0.481 181 S N 0.646 116.088 115.700 -0.431 0.000 2.368 181 S HA -0.153 4.317 4.470 0.000 0.000 0.224 181 S C 1.709 176.235 174.600 -0.123 0.000 1.029 181 S CA 1.228 59.184 58.200 -0.406 0.000 0.988 181 S CB -0.447 62.230 63.200 -0.871 0.000 0.838 181 S HN 0.779 nan 8.310 nan 0.000 0.462 182 E N 0.975 121.110 120.200 -0.108 0.000 2.106 182 E HA -0.184 4.166 4.350 0.000 0.000 0.192 182 E C 2.181 178.816 176.600 0.057 0.000 0.984 182 E CA 1.098 57.485 56.400 -0.022 0.000 0.806 182 E CB -0.273 29.419 29.700 -0.014 0.000 0.750 182 E HN 0.820 nan 8.360 nan 0.000 0.458 183 E N 0.252 120.533 120.200 0.135 0.000 2.077 183 E HA -0.214 4.136 4.350 0.000 0.000 0.193 183 E C 1.951 178.693 176.600 0.236 0.000 0.989 183 E CA 1.036 57.581 56.400 0.242 0.000 0.800 183 E CB -0.142 29.749 29.700 0.319 0.000 0.746 183 E HN 0.292 nan 8.360 nan 0.000 0.452 184 A N 1.266 124.239 122.820 0.256 0.000 1.883 184 A HA -0.274 4.046 4.320 0.000 0.000 0.217 184 A C 2.204 179.964 177.584 0.293 0.000 1.186 184 A CA 1.821 54.078 52.037 0.368 0.000 0.624 184 A CB -0.769 18.384 19.000 0.254 0.000 0.822 184 A HN 0.411 nan 8.150 nan 0.000 0.444 185 Q N -1.068 118.819 119.800 0.146 0.000 2.061 185 Q HA -0.171 4.170 4.340 0.000 0.000 0.204 185 Q C 2.152 178.174 176.000 0.037 0.000 0.984 185 Q CA 2.202 58.055 55.803 0.082 0.000 0.846 185 Q CB -0.276 28.477 28.738 0.026 0.000 0.902 185 Q HN 0.681 nan 8.270 nan 0.000 0.421 186 T N 0.087 114.622 114.554 -0.032 0.000 2.821 186 T HA -0.089 4.261 4.350 0.000 0.000 0.267 186 T C 1.870 176.483 174.700 -0.145 0.000 1.046 186 T CA 1.214 63.218 62.100 -0.160 0.000 1.139 186 T CB -0.113 68.499 68.868 -0.427 0.000 0.871 186 T HN 0.072 nan 8.240 nan 0.000 0.454 187 V N 1.306 121.157 119.914 -0.105 0.000 2.379 187 V HA -0.030 4.091 4.120 0.000 0.000 0.245 187 V C 2.326 178.337 176.094 -0.138 0.000 1.044 187 V CA 1.058 63.272 62.300 -0.143 0.000 1.036 187 V CB -0.502 31.106 31.823 -0.359 0.000 0.664 187 V HN 0.328 nan 8.190 nan 0.000 0.453 188 L N -0.112 121.085 121.223 -0.044 0.000 2.141 188 L HA -0.083 4.257 4.340 0.000 0.000 0.209 188 L C 2.489 179.433 176.870 0.123 0.000 1.094 188 L CA 2.299 57.193 54.840 0.089 0.000 0.763 188 L CB -0.547 41.652 42.059 0.233 0.000 0.908 188 L HN 0.301 nan 8.230 nan 0.000 0.437 189 S N -1.072 114.676 115.700 0.080 0.000 2.414 189 S HA 0.004 4.474 4.470 0.000 0.000 0.227 189 S C 1.903 176.552 174.600 0.081 0.000 1.022 189 S CA 0.823 59.084 58.200 0.102 0.000 0.958 189 S CB -0.456 62.782 63.200 0.063 0.000 0.797 189 S HN 0.612 nan 8.310 nan 0.000 0.493 190 G N -0.639 108.177 108.800 0.028 0.000 2.426 190 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 190 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 190 G C 1.262 175.974 174.900 -0.313 0.000 1.156 190 G CA 0.532 45.639 45.100 0.011 0.000 0.802 190 G HN 0.552 nan 8.290 nan 0.000 0.534 191 Y N 1.378 121.277 120.300 -0.668 0.000 2.181 191 Y HA -0.002 4.549 4.550 0.000 0.000 0.288 191 Y C 2.489 178.226 175.900 -0.272 0.000 1.146 191 Y CA 0.777 58.338 58.100 -0.899 0.000 1.164 191 Y CB -0.259 37.788 38.460 -0.689 0.000 0.982 191 Y HN 0.172 nan 8.280 nan 0.000 0.515 192 I N -0.116 120.415 120.570 -0.065 0.000 2.179 192 I HA -0.332 3.838 4.170 0.000 0.000 0.242 192 I C 2.005 178.223 176.117 0.168 0.000 1.088 192 I CA 1.710 63.090 61.300 0.133 0.000 1.357 192 I CB -0.404 37.780 38.000 0.306 0.000 1.051 192 I HN 0.131 nan 8.210 nan 0.000 0.409 193 D N -0.041 120.433 120.400 0.123 0.000 2.123 193 D HA -0.253 4.387 4.640 0.000 0.000 0.196 193 D C 1.896 178.243 176.300 0.077 0.000 0.992 193 D CA 1.420 55.491 54.000 0.118 0.000 0.833 193 D CB -0.447 40.416 40.800 0.104 0.000 0.954 193 D HN 0.385 nan 8.370 nan 0.000 0.455 194 Y N 1.232 121.443 120.300 -0.149 0.000 2.145 194 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 194 Y C 2.113 177.914 175.900 -0.164 0.000 1.145 194 Y CA 1.267 59.277 58.100 -0.150 0.000 1.148 194 Y CB -0.203 38.102 38.460 -0.259 0.000 0.981 194 Y HN -0.143 nan 8.280 nan 0.000 0.507 195 I N -0.015 120.440 120.570 -0.192 0.000 2.127 195 I HA -0.335 3.835 4.170 0.000 0.000 0.241 195 I C 2.495 178.577 176.117 -0.058 0.000 1.075 195 I CA 1.821 62.956 61.300 -0.275 0.000 1.334 195 I CB -1.666 36.034 38.000 -0.500 0.000 1.040 195 I HN 0.238 nan 8.210 nan 0.000 0.405 196 S N 1.103 116.897 115.700 0.158 0.000 2.380 196 S HA -0.258 4.213 4.470 0.000 0.000 0.229 196 S C 2.194 176.726 174.600 -0.114 0.000 1.043 196 S CA 1.671 59.925 58.200 0.090 0.000 1.038 196 S CB -0.498 62.732 63.200 0.051 0.000 0.872 196 S HN 0.599 nan 8.310 nan 0.000 0.456 197 A N 1.050 123.788 122.820 -0.136 0.000 1.933 197 A HA -0.014 4.306 4.320 0.000 0.000 0.218 197 A C 2.126 179.590 177.584 -0.200 0.000 1.175 197 A CA 1.166 53.098 52.037 -0.175 0.000 0.628 197 A CB -0.637 18.277 19.000 -0.143 0.000 0.814 197 A HN 0.469 nan 8.150 nan 0.000 0.444 198 L N -0.659 120.418 121.223 -0.243 0.000 2.027 198 L HA -0.142 4.198 4.340 0.000 0.000 0.206 198 L C 2.525 179.320 176.870 -0.126 0.000 1.074 198 L CA 1.087 55.799 54.840 -0.214 0.000 0.745 198 L CB -0.658 41.231 42.059 -0.283 0.000 0.898 198 L HN 0.238 nan 8.230 nan 0.000 0.433 199 V N -0.638 119.221 119.914 -0.092 0.000 2.332 199 V HA -0.257 3.863 4.120 0.000 0.000 0.248 199 V C 2.448 178.496 176.094 -0.078 0.000 1.055 199 V CA 1.562 63.846 62.300 -0.028 0.000 1.038 199 V CB -0.443 31.418 31.823 0.064 0.000 0.651 199 V HN 0.204 nan 8.190 nan 0.000 0.450 200 V N -0.023 119.734 119.914 -0.261 0.000 2.343 200 V HA -0.297 3.823 4.120 0.000 0.000 0.247 200 V C 2.446 178.484 176.094 -0.093 0.000 1.051 200 V CA 2.473 64.550 62.300 -0.372 0.000 1.036 200 V CB -0.646 30.859 31.823 -0.529 0.000 0.654 200 V HN 0.584 nan 8.190 nan 0.000 0.451 201 K N 0.106 120.449 120.400 -0.095 0.000 2.001 201 K HA -0.227 4.093 4.320 0.000 0.000 0.208 201 K C 2.268 178.861 176.600 -0.012 0.000 1.048 201 K CA 1.927 58.183 56.287 -0.051 0.000 0.932 201 K CB -0.188 32.270 32.500 -0.071 0.000 0.715 201 K HN 0.525 nan 8.250 nan 0.000 0.437 202 E N -0.034 120.158 120.200 -0.012 0.000 2.150 202 E HA -0.120 4.230 4.350 0.000 0.000 0.193 202 E C 1.716 178.343 176.600 0.045 0.000 0.985 202 E CA 0.965 57.371 56.400 0.009 0.000 0.814 202 E CB 0.146 29.845 29.700 -0.001 0.000 0.752 202 E HN 0.241 nan 8.360 nan 0.000 0.466 203 S N 0.674 116.425 115.700 0.086 0.000 2.345 203 S HA -0.100 4.370 4.470 0.000 0.000 0.220 203 S C 1.832 176.501 174.600 0.115 0.000 1.031 203 S CA 0.775 59.059 58.200 0.140 0.000 0.996 203 S CB -0.081 63.291 63.200 0.287 0.000 0.882 203 S HN 0.311 nan 8.310 nan 0.000 0.445 204 I N 1.844 122.483 120.570 0.115 0.000 2.567 204 I HA -0.098 4.072 4.170 0.000 0.000 0.257 204 I C 2.357 178.502 176.117 0.046 0.000 1.184 204 I CA 1.187 62.533 61.300 0.076 0.000 1.451 204 I CB -1.143 36.892 38.000 0.059 0.000 1.089 204 I HN 0.422 nan 8.210 nan 0.000 0.441 205 E N 0.873 121.095 120.200 0.037 0.000 2.158 205 E HA -0.148 4.202 4.350 0.000 0.000 0.191 205 E C 1.840 178.454 176.600 0.024 0.000 0.982 205 E CA 0.557 56.971 56.400 0.023 0.000 0.823 205 E CB 0.104 29.812 29.700 0.013 0.000 0.766 205 E HN 0.568 nan 8.360 nan 0.000 0.468 206 N N -0.351 118.368 118.700 0.031 0.000 2.120 206 N HA -0.159 4.581 4.740 0.000 0.000 0.188 206 N C 1.858 177.380 175.510 0.020 0.000 1.024 206 N CA 1.137 54.201 53.050 0.023 0.000 0.852 206 N CB 0.176 38.679 38.487 0.027 0.000 1.003 206 N HN -0.027 nan 8.380 nan 0.000 0.424 207 V N 1.429 121.365 119.914 0.038 0.000 2.307 207 V HA -0.193 3.928 4.120 0.000 0.000 0.245 207 V C 2.182 178.294 176.094 0.031 0.000 1.045 207 V CA 1.563 63.890 62.300 0.044 0.000 1.024 207 V CB -0.452 31.429 31.823 0.096 0.000 0.651 207 V HN 0.277 nan 8.190 nan 0.000 0.449 208 R N 0.204 120.720 120.500 0.027 0.000 2.105 208 R HA -0.158 4.182 4.340 0.000 0.000 0.239 208 R C 2.217 178.525 176.300 0.012 0.000 1.135 208 R CA 1.615 57.726 56.100 0.017 0.000 0.967 208 R CB -0.482 29.826 30.300 0.013 0.000 0.861 208 R HN 0.528 nan 8.270 nan 0.000 0.442 209 N N 1.004 119.711 118.700 0.011 0.000 2.120 209 N HA -0.144 4.597 4.740 0.000 0.000 0.188 209 N C 1.486 176.999 175.510 0.004 0.000 1.024 209 N CA 1.351 54.405 53.050 0.007 0.000 0.852 209 N CB -0.109 38.382 38.487 0.005 0.000 1.003 209 N HN 0.202 nan 8.380 nan 0.000 0.424 210 K N 0.300 120.700 120.400 0.000 0.000 2.097 210 K HA -0.058 4.262 4.320 0.000 0.000 0.206 210 K C 1.849 178.450 176.600 0.001 0.000 1.049 210 K CA 0.506 56.788 56.287 -0.008 0.000 0.933 210 K CB -0.192 32.295 32.500 -0.021 0.000 0.717 210 K HN 0.033 nan 8.250 nan 0.000 0.442 211 L N 1.639 122.867 121.223 0.008 0.000 2.093 211 L HA -0.135 4.205 4.340 0.000 0.000 0.208 211 L C 2.083 178.963 176.870 0.015 0.000 1.085 211 L CA 1.767 56.614 54.840 0.012 0.000 0.755 211 L CB -0.337 41.729 42.059 0.012 0.000 0.904 211 L HN 0.183 nan 8.230 nan 0.000 0.435 212 E N -0.451 119.757 120.200 0.014 0.000 2.051 212 E HA -0.227 4.123 4.350 0.000 0.000 0.192 212 E C 2.144 178.762 176.600 0.029 0.000 0.991 212 E CA 1.513 57.923 56.400 0.018 0.000 0.799 212 E CB -0.019 29.690 29.700 0.014 0.000 0.748 212 E HN 0.467 nan 8.360 nan 0.000 0.449 213 I N 1.350 121.935 120.570 0.026 0.000 2.286 213 I HA -0.232 3.938 4.170 0.000 0.000 0.248 213 I C 2.424 178.584 176.117 0.071 0.000 1.115 213 I CA 1.136 62.459 61.300 0.038 0.000 1.392 213 I CB -1.024 36.980 38.000 0.007 0.000 1.065 213 I HN 0.094 nan 8.210 nan 0.000 0.418 214 K N 0.804 121.236 120.400 0.054 0.000 2.057 214 K HA -0.111 4.209 4.320 0.000 0.000 0.207 214 K C 2.057 178.726 176.600 0.116 0.000 1.049 214 K CA 1.507 57.845 56.287 0.086 0.000 0.931 214 K CB -0.331 32.197 32.500 0.047 0.000 0.714 214 K HN 0.267 nan 8.250 nan 0.000 0.440 215 T N 1.203 115.797 114.554 0.066 0.000 2.777 215 T HA -0.130 4.221 4.350 0.000 0.000 0.266 215 T C 1.844 176.576 174.700 0.052 0.000 1.040 215 T CA 1.136 63.262 62.100 0.043 0.000 1.141 215 T CB -0.025 68.854 68.868 0.018 0.000 0.868 215 T HN 0.346 nan 8.240 nan 0.000 0.444 216 Q N -0.255 119.587 119.800 0.070 0.000 2.030 216 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 216 Q C 2.134 178.188 176.000 0.091 0.000 0.986 216 Q CA 1.513 57.356 55.803 0.067 0.000 0.843 216 Q CB -0.300 28.482 28.738 0.073 0.000 0.904 216 Q HN 0.488 nan 8.270 nan 0.000 0.420 217 F N 1.906 121.851 119.950 -0.007 0.000 2.025 217 F HA -0.275 4.252 4.527 0.000 0.000 0.297 217 F C 2.225 178.021 175.800 -0.006 0.000 1.132 217 F CA 1.985 59.981 58.000 -0.006 0.000 1.191 217 F CB -0.341 38.654 39.000 -0.007 0.000 0.963 217 F HN 0.123 nan 8.300 nan 0.000 0.481 218 E N 0.573 120.744 120.200 -0.048 0.000 2.085 218 E HA -0.276 4.074 4.350 0.000 0.000 0.194 218 E C 2.227 178.718 176.600 -0.180 0.000 0.994 218 E CA 1.585 57.889 56.400 -0.161 0.000 0.801 218 E CB -0.625 29.070 29.700 -0.008 0.000 0.743 218 E HN 0.519 nan 8.360 nan 0.000 0.453 219 K N 1.084 121.424 120.400 -0.101 0.000 2.026 219 K HA -0.171 4.149 4.320 0.000 0.000 0.208 219 K C 1.972 178.506 176.600 -0.110 0.000 1.048 219 K CA 1.577 57.815 56.287 -0.081 0.000 0.929 219 K CB -0.028 32.447 32.500 -0.041 0.000 0.713 219 K HN 0.017 nan 8.250 nan 0.000 0.439 220 E N 0.062 120.184 120.200 -0.129 0.000 2.150 220 E HA -0.189 4.161 4.350 0.000 0.000 0.193 220 E C 1.894 178.379 176.600 -0.191 0.000 0.985 220 E CA 0.994 57.319 56.400 -0.127 0.000 0.814 220 E CB 0.130 29.780 29.700 -0.083 0.000 0.752 220 E HN 0.139 nan 8.360 nan 0.000 0.466 221 K N 0.823 121.018 120.400 -0.343 0.000 2.031 221 K HA -0.112 4.208 4.320 0.000 0.000 0.205 221 K C 1.924 178.401 176.600 -0.205 0.000 1.049 221 K CA 0.520 56.586 56.287 -0.368 0.000 0.939 221 K CB -0.349 31.738 32.500 -0.688 0.000 0.717 221 K HN 0.014 nan 8.250 nan 0.000 0.438 222 L N 0.741 121.859 121.223 -0.175 0.000 2.013 222 L HA -0.115 4.225 4.340 0.000 0.000 0.212 222 L C 2.069 178.894 176.870 -0.075 0.000 1.073 222 L CA 2.376 57.155 54.840 -0.101 0.000 0.753 222 L CB -1.110 40.903 42.059 -0.076 0.000 0.890 222 L HN 0.245 nan 8.230 nan 0.000 0.432 223 A N -1.280 121.495 122.820 -0.076 0.000 1.933 223 A HA -0.269 4.051 4.320 0.000 0.000 0.218 223 A C 2.320 179.875 177.584 -0.048 0.000 1.175 223 A CA 1.733 53.739 52.037 -0.052 0.000 0.628 223 A CB -0.679 18.294 19.000 -0.045 0.000 0.814 223 A HN 0.696 nan 8.150 nan 0.000 0.444 224 Q N -0.508 119.254 119.800 -0.062 0.000 2.079 224 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 224 Q C 1.189 177.164 176.000 -0.042 0.000 0.974 224 Q CA 1.726 57.499 55.803 -0.050 0.000 0.840 224 Q CB -0.198 28.504 28.738 -0.060 0.000 0.898 224 Q HN 0.552 nan 8.270 nan 0.000 0.430 225 D N 0.252 120.621 120.400 -0.052 0.000 2.144 225 D HA -0.133 4.507 4.640 0.000 0.000 0.199 225 D C 1.969 178.253 176.300 -0.026 0.000 0.984 225 D CA 0.998 54.975 54.000 -0.038 0.000 0.834 225 D CB -0.054 40.720 40.800 -0.043 0.000 0.955 225 D HN 0.266 nan 8.370 nan 0.000 0.465 226 R N -0.021 120.463 120.500 -0.027 0.000 2.096 226 R HA -0.013 4.328 4.340 0.000 0.000 0.235 226 R C 2.468 178.759 176.300 -0.015 0.000 1.127 226 R CA 0.643 56.731 56.100 -0.019 0.000 0.968 226 R CB -0.185 30.103 30.300 -0.018 0.000 0.861 226 R HN 0.235 nan 8.270 nan 0.000 0.440 227 I N 0.940 121.499 120.570 -0.017 0.000 2.252 227 I HA -0.253 3.917 4.170 0.000 0.000 0.245 227 I C 2.140 178.251 176.117 -0.010 0.000 1.102 227 I CA 1.315 62.607 61.300 -0.013 0.000 1.385 227 I CB -0.117 37.875 38.000 -0.013 0.000 1.064 227 I HN 0.087 nan 8.210 nan 0.000 0.414 228 K N 0.221 120.614 120.400 -0.012 0.000 2.074 228 K HA -0.212 4.108 4.320 0.000 0.000 0.209 228 K C 2.131 178.727 176.600 -0.006 0.000 1.048 228 K CA 1.558 57.840 56.287 -0.008 0.000 0.926 228 K CB -0.169 32.326 32.500 -0.009 0.000 0.713 228 K HN 0.311 nan 8.250 nan 0.000 0.444 229 M N 0.524 120.119 119.600 -0.008 0.000 2.319 229 M HA -0.114 4.366 4.480 0.000 0.000 0.265 229 M C 2.207 178.504 176.300 -0.005 0.000 1.068 229 M CA 1.056 56.352 55.300 -0.006 0.000 1.118 229 M CB -0.123 32.473 32.600 -0.007 0.000 1.395 229 M HN 0.072 nan 8.290 nan 0.000 0.435 230 K N 0.844 121.240 120.400 -0.006 0.000 2.002 230 K HA -0.148 4.172 4.320 0.000 0.000 0.209 230 K C 1.523 178.121 176.600 -0.004 0.000 1.048 230 K CA 1.351 57.635 56.287 -0.005 0.000 0.930 230 K CB -0.221 32.275 32.500 -0.006 0.000 0.714 230 K HN 0.296 nan 8.250 nan 0.000 0.438 231 N N 1.215 119.913 118.700 -0.003 0.000 2.061 231 N HA -0.195 4.545 4.740 0.000 0.000 0.193 231 N C 1.808 177.318 175.510 0.001 0.000 1.030 231 N CA 1.074 54.124 53.050 -0.000 0.000 0.856 231 N CB -0.398 38.089 38.487 0.001 0.000 1.023 231 N HN 0.222 nan 8.380 nan 0.000 0.424 232 Q N 0.537 120.337 119.800 0.000 0.000 2.096 232 Q HA -0.082 4.259 4.340 0.000 0.000 0.204 232 Q C 2.120 178.120 176.000 0.001 0.000 0.982 232 Q CA 0.761 56.565 55.803 0.001 0.000 0.850 232 Q CB -0.658 28.079 28.738 -0.001 0.000 0.901 232 Q HN 0.302 nan 8.270 nan 0.000 0.422 233 L N 1.288 122.510 121.223 -0.001 0.000 2.017 233 L HA -0.180 4.160 4.340 0.000 0.000 0.208 233 L C 1.556 178.424 176.870 -0.003 0.000 1.073 233 L CA 1.972 56.810 54.840 -0.002 0.000 0.745 233 L CB -0.795 41.262 42.059 -0.004 0.000 0.894 233 L HN 0.098 nan 8.230 nan 0.000 0.432 234 D N -0.211 120.187 120.400 -0.003 0.000 2.104 234 D HA -0.192 4.448 4.640 0.000 0.000 0.194 234 D C 2.197 178.496 176.300 -0.001 0.000 0.994 234 D CA 1.696 55.693 54.000 -0.005 0.000 0.830 234 D CB -0.309 40.489 40.800 -0.003 0.000 0.959 234 D HN 0.472 nan 8.370 nan 0.000 0.452 235 A N 1.117 123.942 122.820 0.007 0.000 1.902 235 A HA -0.208 4.112 4.320 0.000 0.000 0.217 235 A C 1.950 179.547 177.584 0.022 0.000 1.181 235 A CA 1.487 53.535 52.037 0.019 0.000 0.623 235 A CB -0.507 18.506 19.000 0.021 0.000 0.818 235 A HN 0.140 nan 8.150 nan 0.000 0.443 236 N N 0.150 118.857 118.700 0.012 0.000 2.166 236 N HA -0.111 4.630 4.740 0.000 0.000 0.186 236 N C 1.598 177.113 175.510 0.009 0.000 1.019 236 N CA 1.445 54.504 53.050 0.014 0.000 0.856 236 N CB -0.466 38.026 38.487 0.007 0.000 0.993 236 N HN 0.592 nan 8.380 nan 0.000 0.426 237 I N 1.226 121.791 120.570 -0.007 0.000 2.179 237 I HA -0.254 3.916 4.170 0.000 0.000 0.242 237 I C 2.257 178.336 176.117 -0.063 0.000 1.088 237 I CA 0.943 62.227 61.300 -0.028 0.000 1.357 237 I CB -0.141 37.840 38.000 -0.032 0.000 1.051 237 I HN 0.046 nan 8.210 nan 0.000 0.409 238 Q N 0.303 120.059 119.800 -0.074 0.000 2.112 238 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 238 Q C 2.236 178.150 176.000 -0.143 0.000 0.987 238 Q CA 1.636 57.337 55.803 -0.169 0.000 0.858 238 Q CB -0.608 28.093 28.738 -0.063 0.000 0.905 238 Q HN 0.476 nan 8.270 nan 0.000 0.420 239 R N -0.117 120.423 120.500 0.066 0.000 2.115 239 R HA -0.096 4.245 4.340 0.000 0.000 0.230 239 R C 2.104 178.533 176.300 0.215 0.000 1.111 239 R CA 0.555 56.808 56.100 0.255 0.000 0.976 239 R CB -0.075 30.323 30.300 0.164 0.000 0.870 239 R HN 0.143 nan 8.270 nan 0.000 0.445 240 L N 1.400 122.666 121.223 0.070 0.000 2.072 240 L HA -0.087 4.253 4.340 0.000 0.000 0.205 240 L C 1.745 178.619 176.870 0.007 0.000 1.079 240 L CA 1.617 56.487 54.840 0.050 0.000 0.752 240 L CB -0.908 41.160 42.059 0.015 0.000 0.906 240 L HN 0.182 nan 8.230 nan 0.000 0.436 241 N N -0.843 117.800 118.700 -0.095 0.000 2.061 241 N HA -0.280 4.460 4.740 0.000 0.000 0.193 241 N C 1.970 177.404 175.510 -0.127 0.000 1.030 241 N CA 2.038 54.984 53.050 -0.173 0.000 0.856 241 N CB -0.323 37.957 38.487 -0.345 0.000 1.023 241 N HN 0.500 nan 8.380 nan 0.000 0.424 242 Y N 0.873 121.162 120.300 -0.019 0.000 2.200 242 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 242 Y C 2.852 178.658 175.900 -0.157 0.000 1.137 242 Y CA 0.571 58.573 58.100 -0.164 0.000 1.163 242 Y CB -0.169 38.084 38.460 -0.345 0.000 0.988 242 Y HN 0.022 nan 8.280 nan 0.000 0.518 243 S N 0.545 116.348 115.700 0.171 0.000 2.365 243 S HA -0.243 4.227 4.470 0.000 0.000 0.225 243 S C 1.971 176.607 174.600 0.060 0.000 1.039 243 S CA 1.621 59.909 58.200 0.146 0.000 1.033 243 S CB -0.703 62.598 63.200 0.169 0.000 0.887 243 S HN 0.329 nan 8.310 nan 0.000 0.447 244 L N 2.289 123.535 121.223 0.038 0.000 2.042 244 L HA -0.169 4.172 4.340 0.000 0.000 0.210 244 L C 1.510 178.383 176.870 0.006 0.000 1.076 244 L CA 1.968 56.817 54.840 0.014 0.000 0.749 244 L CB -0.917 41.142 42.059 0.001 0.000 0.893 244 L HN 0.118 nan 8.230 nan 0.000 0.432 245 D N -0.356 120.048 120.400 0.007 0.000 2.117 245 D HA -0.170 4.470 4.640 0.000 0.000 0.197 245 D C 2.325 178.612 176.300 -0.021 0.000 0.987 245 D CA 1.913 55.911 54.000 -0.003 0.000 0.829 245 D CB -0.160 40.650 40.800 0.015 0.000 0.961 245 D HN 0.455 nan 8.370 nan 0.000 0.460 246 I N 0.921 121.469 120.570 -0.035 0.000 2.315 246 I HA -0.196 3.974 4.170 0.000 0.000 0.248 246 I C 2.433 178.543 176.117 -0.011 0.000 1.117 246 I CA 0.795 62.072 61.300 -0.039 0.000 1.404 246 I CB -0.201 37.768 38.000 -0.051 0.000 1.071 246 I HN -0.080 nan 8.210 nan 0.000 0.419 247 A N 1.141 123.962 122.820 0.002 0.000 1.877 247 A HA -0.222 4.098 4.320 0.000 0.000 0.216 247 A C 2.106 179.687 177.584 -0.006 0.000 1.186 247 A CA 1.907 53.945 52.037 0.002 0.000 0.620 247 A CB -0.680 18.323 19.000 0.006 0.000 0.822 247 A HN 0.395 nan 8.150 nan 0.000 0.443 248 N N 0.408 119.104 118.700 -0.006 0.000 2.084 248 N HA -0.137 4.603 4.740 0.000 0.000 0.190 248 N C 1.947 177.451 175.510 -0.010 0.000 1.030 248 N CA 1.661 54.707 53.050 -0.007 0.000 0.849 248 N CB -0.629 37.854 38.487 -0.007 0.000 1.012 248 N HN 0.460 nan 8.380 nan 0.000 0.423 249 A N 0.805 123.617 122.820 -0.014 0.000 1.940 249 A HA -0.013 4.307 4.320 0.000 0.000 0.219 249 A C 2.149 179.725 177.584 -0.013 0.000 1.176 249 A CA 1.976 54.004 52.037 -0.016 0.000 0.631 249 A CB -0.636 18.349 19.000 -0.024 0.000 0.814 249 A HN 0.339 nan 8.150 nan 0.000 0.446 250 A N -1.833 120.980 122.820 -0.011 0.000 2.238 250 A HA 0.415 4.736 4.320 0.000 0.000 0.208 250 A C 1.754 179.332 177.584 -0.010 0.000 1.177 250 A CA 1.146 53.178 52.037 -0.009 0.000 0.804 250 A CB -0.980 18.016 19.000 -0.007 0.000 0.823 250 A HN 1.930 nan 8.150 nan 0.000 0.482 251 G N -0.361 108.433 108.800 -0.010 0.000 2.198 251 G HA2 -0.198 3.763 3.960 0.000 0.000 0.260 251 G HA3 -0.198 3.763 3.960 0.000 0.000 0.260 251 G C -0.044 174.848 174.900 -0.014 0.000 1.025 251 G CA 0.260 45.354 45.100 -0.010 0.000 0.769 251 G HN 0.342 nan 8.290 nan 0.000 0.507 252 I N 0.495 121.055 120.570 -0.018 0.000 2.256 252 I HA 0.242 4.412 4.170 0.000 0.000 0.294 252 I C 1.289 177.390 176.117 -0.026 0.000 1.127 252 I CA -0.038 61.244 61.300 -0.030 0.000 1.247 252 I CB 0.607 38.586 38.000 -0.034 0.000 1.460 252 I HN 0.172 nan 8.210 nan 0.000 0.511 253 K N 3.475 123.861 120.400 -0.022 0.000 2.099 253 K HA 0.101 4.422 4.320 0.000 0.000 0.203 253 K C 0.629 177.221 176.600 -0.014 0.000 1.047 253 K CA 0.701 56.981 56.287 -0.012 0.000 0.963 253 K CB 0.434 32.933 32.500 -0.002 0.000 0.759 253 K HN 0.349 nan 8.250 nan 0.000 0.451 254 K N 1.045 121.430 120.400 -0.025 0.000 2.095 254 K HA 0.253 4.573 4.320 0.000 0.000 0.252 254 K C -2.623 173.900 176.600 -0.128 0.000 0.977 254 K CA -2.296 53.977 56.287 -0.024 0.000 0.900 254 K CB 1.067 33.590 32.500 0.037 0.000 1.060 254 K HN -0.205 nan 8.250 nan 0.000 0.449 255 P HA -0.104 nan 4.420 nan 0.000 0.269 255 P C -0.967 175.927 177.300 -0.676 0.000 1.217 255 P CA -0.293 62.640 63.100 -0.278 0.000 0.783 255 P CB 0.469 32.100 31.700 -0.116 0.000 0.898 256 V N 3.762 123.387 119.914 -0.483 0.000 2.383 256 V HA 0.314 4.434 4.120 0.000 0.000 0.275 256 V C -0.877 174.961 176.094 -0.426 0.000 1.036 256 V CA -0.277 61.727 62.300 -0.493 0.000 0.889 256 V CB -0.528 31.167 31.823 -0.212 0.000 0.985 256 V HN 0.265 nan 8.190 nan 0.000 0.459 266 D N 1.708 122.122 120.400 0.023 0.000 2.390 266 D HA 0.138 4.778 4.640 0.000 0.000 0.249 266 D C -1.281 175.016 176.300 -0.005 0.000 1.144 266 D CA -1.228 52.789 54.000 0.028 0.000 0.880 266 D CB 1.591 42.439 40.800 0.080 0.000 1.182 266 D HN 0.159 nan 8.370 nan 0.000 0.451 267 P HA -0.020 nan 4.420 nan 0.000 0.233 267 P C 0.257 177.478 177.300 -0.133 0.000 1.167 267 P CA 0.699 63.762 63.100 -0.061 0.000 0.770 267 P CB 0.731 32.400 31.700 -0.051 0.000 0.837 268 D N -0.916 119.356 120.400 -0.214 0.000 2.615 268 D HA 0.092 4.732 4.640 0.000 0.000 0.259 268 D C 0.061 175.906 176.300 -0.757 0.000 0.999 268 D CA 0.715 54.389 54.000 -0.543 0.000 0.938 268 D CB 0.152 40.502 40.800 -0.750 0.000 1.121 268 D HN 0.213 nan 8.370 nan 0.000 0.487 269 F N 1.341 121.307 119.950 0.026 0.000 2.532 269 F HA 0.260 4.787 4.527 0.000 0.000 0.365 269 F C 0.288 176.102 175.800 0.024 0.000 1.112 269 F CA -0.840 57.184 58.000 0.040 0.000 1.082 269 F CB 1.711 40.746 39.000 0.058 0.000 1.319 269 F HN -0.315 nan 8.300 nan 0.000 0.457 270 S N 2.888 118.660 115.700 0.121 0.000 2.562 270 S HA 0.399 4.869 4.470 0.000 0.000 0.281 270 S C 0.774 175.424 174.600 0.083 0.000 1.333 270 S CA -0.245 58.000 58.200 0.075 0.000 1.052 270 S CB 0.353 63.575 63.200 0.038 0.000 0.884 270 S HN 0.653 nan 8.310 nan 0.000 0.506 271 I N 1.433 122.036 120.570 0.055 0.000 4.442 271 I HA 0.234 4.404 4.170 0.000 0.000 0.331 271 I C 1.343 177.462 176.117 0.004 0.000 1.364 271 I CA -0.306 61.016 61.300 0.037 0.000 1.207 271 I CB 0.113 38.136 38.000 0.038 0.000 1.298 271 I HN 0.495 nan 8.210 nan 0.000 0.463 272 S N 1.973 117.671 115.700 -0.003 0.000 2.400 272 S HA -0.181 4.289 4.470 0.000 0.000 0.232 272 S C 1.863 176.437 174.600 -0.044 0.000 1.025 272 S CA 1.509 59.691 58.200 -0.030 0.000 0.993 272 S CB -0.574 62.612 63.200 -0.022 0.000 0.808 272 S HN 0.539 nan 8.310 nan 0.000 0.478 273 L N 2.112 123.324 121.223 -0.019 0.000 2.191 273 L HA 0.208 4.548 4.340 0.000 0.000 0.212 273 L C 1.018 177.873 176.870 -0.025 0.000 1.103 273 L CA 1.437 56.268 54.840 -0.014 0.000 0.769 273 L CB -1.440 40.622 42.059 0.005 0.000 0.908 273 L HN 0.586 nan 8.230 nan 0.000 0.438 274 G N -2.792 105.992 108.800 -0.026 0.000 2.705 274 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 274 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 274 G C 0.588 175.483 174.900 -0.009 0.000 1.285 274 G CA -0.169 44.914 45.100 -0.029 0.000 0.800 274 G HN 0.718 nan 8.290 nan 0.000 0.611 275 A N 0.174 122.989 122.820 -0.007 0.000 1.933 275 A HA 0.002 4.322 4.320 0.000 0.000 0.218 275 A C 2.072 179.657 177.584 0.002 0.000 1.175 275 A CA 2.518 54.555 52.037 -0.000 0.000 0.628 275 A CB -0.357 18.642 19.000 -0.002 0.000 0.814 275 A HN 0.777 nan 8.150 nan 0.000 0.444 276 D N -0.293 120.110 120.400 0.004 0.000 2.117 276 D HA -0.090 4.551 4.640 0.000 0.000 0.197 276 D C 2.081 178.387 176.300 0.010 0.000 0.987 276 D CA 1.539 55.544 54.000 0.008 0.000 0.829 276 D CB -0.669 40.140 40.800 0.014 0.000 0.961 276 D HN 0.441 nan 8.370 nan 0.000 0.460 277 G N 0.775 109.582 108.800 0.011 0.000 2.394 277 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 277 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 277 G C 1.827 176.733 174.900 0.010 0.000 1.176 277 G CA 0.193 45.301 45.100 0.013 0.000 0.786 277 G HN 0.247 nan 8.290 nan 0.000 0.533 278 I N 0.449 121.024 120.570 0.009 0.000 2.264 278 I HA -0.161 4.009 4.170 0.000 0.000 0.248 278 I C 2.643 178.763 176.117 0.005 0.000 1.111 278 I CA 1.246 62.552 61.300 0.010 0.000 1.382 278 I CB -0.195 37.813 38.000 0.014 0.000 1.060 278 I HN 0.252 nan 8.210 nan 0.000 0.418 279 E N 0.670 120.872 120.200 0.003 0.000 2.058 279 E HA -0.302 4.049 4.350 0.000 0.000 0.194 279 E C 2.267 178.866 176.600 -0.001 0.000 0.997 279 E CA 1.375 57.774 56.400 -0.001 0.000 0.801 279 E CB 0.053 29.752 29.700 -0.000 0.000 0.746 279 E HN 0.194 nan 8.360 nan 0.000 0.450 280 R N 1.087 121.588 120.500 0.003 0.000 2.073 280 R HA -0.074 4.266 4.340 0.000 0.000 0.229 280 R C 2.133 178.435 176.300 0.002 0.000 1.120 280 R CA 1.639 57.741 56.100 0.002 0.000 0.967 280 R CB -0.150 30.153 30.300 0.005 0.000 0.862 280 R HN -0.044 nan 8.270 nan 0.000 0.436 281 K N -0.079 120.323 120.400 0.004 0.000 2.063 281 K HA -0.184 4.136 4.320 0.000 0.000 0.208 281 K C 1.892 178.492 176.600 0.000 0.000 1.048 281 K CA 1.690 57.980 56.287 0.004 0.000 0.928 281 K CB -0.291 32.214 32.500 0.008 0.000 0.713 281 K HN 0.188 nan 8.250 nan 0.000 0.442 282 L N 1.884 123.105 121.223 -0.002 0.000 2.012 282 L HA -0.188 4.152 4.340 0.000 0.000 0.210 282 L C 2.119 178.983 176.870 -0.011 0.000 1.073 282 L CA 1.937 56.772 54.840 -0.009 0.000 0.748 282 L CB -0.574 41.477 42.059 -0.015 0.000 0.891 282 L HN 0.268 nan 8.230 nan 0.000 0.431 283 E N -0.472 119.722 120.200 -0.009 0.000 2.086 283 E HA -0.279 4.071 4.350 0.000 0.000 0.200 283 E C 2.180 178.776 176.600 -0.007 0.000 1.012 283 E CA 2.264 58.659 56.400 -0.009 0.000 0.812 283 E CB -0.250 29.447 29.700 -0.006 0.000 0.743 283 E HN 0.617 nan 8.360 nan 0.000 0.453 284 I N 0.632 121.199 120.570 -0.005 0.000 2.142 284 I HA -0.259 3.911 4.170 0.000 0.000 0.240 284 I C 2.304 178.418 176.117 -0.005 0.000 1.078 284 I CA 1.283 62.581 61.300 -0.004 0.000 1.343 284 I CB -0.246 37.753 38.000 -0.001 0.000 1.046 284 I HN 0.137 nan 8.210 nan 0.000 0.405 285 E N 0.706 120.903 120.200 -0.005 0.000 2.160 285 E HA -0.249 4.101 4.350 0.000 0.000 0.195 285 E C 1.992 178.587 176.600 -0.009 0.000 0.991 285 E CA 1.083 57.480 56.400 -0.006 0.000 0.810 285 E CB -0.023 29.674 29.700 -0.006 0.000 0.742 285 E HN 0.401 nan 8.360 nan 0.000 0.466 286 K N -0.307 120.086 120.400 -0.012 0.000 2.432 286 K HA 0.015 4.335 4.320 0.000 0.000 0.196 286 K C 1.520 178.113 176.600 -0.011 0.000 1.038 286 K CA 0.665 56.944 56.287 -0.014 0.000 0.986 286 K CB 0.319 32.808 32.500 -0.017 0.000 0.782 286 K HN 0.012 nan 8.250 nan 0.000 0.485 287 A N 0.512 123.327 122.820 -0.008 0.000 2.303 287 A HA 0.114 4.434 4.320 0.000 0.000 0.217 287 A C 0.488 178.069 177.584 -0.006 0.000 1.205 287 A CA -0.250 51.782 52.037 -0.007 0.000 0.875 287 A CB 0.520 19.516 19.000 -0.006 0.000 0.910 287 A HN -0.008 nan 8.150 nan 0.000 0.501 288 V N 1.464 121.375 119.914 -0.006 0.000 2.475 288 V HA -0.012 4.108 4.120 0.000 0.000 0.292 288 V C 1.538 177.629 176.094 -0.005 0.000 1.003 288 V CA 1.276 63.573 62.300 -0.005 0.000 1.120 288 V CB 0.494 32.314 31.823 -0.005 0.000 0.937 288 V HN 0.534 nan 8.190 nan 0.000 0.476 289 T N 2.726 117.277 114.554 -0.005 0.000 3.010 289 T HA 0.019 4.370 4.350 0.000 0.000 0.252 289 T C 0.537 175.235 174.700 -0.004 0.000 1.047 289 T CA 0.523 62.620 62.100 -0.005 0.000 1.140 289 T CB 0.056 68.921 68.868 -0.004 0.000 0.885 289 T HN 0.736 nan 8.240 nan 0.000 0.464 290 D N 1.182 121.580 120.400 -0.004 0.000 2.408 290 D HA 0.248 4.888 4.640 0.000 0.000 0.243 290 D C 1.259 177.557 176.300 -0.004 0.000 1.075 290 D CA -0.532 53.465 54.000 -0.004 0.000 0.832 290 D CB 1.867 42.665 40.800 -0.003 0.000 1.162 290 D HN 0.061 nan 8.370 nan 0.000 0.515 291 V N 2.276 122.187 119.914 -0.004 0.000 3.141 291 V HA 0.071 4.191 4.120 0.000 0.000 0.265 291 V C 1.645 177.737 176.094 -0.003 0.000 1.126 291 V CA 1.452 63.749 62.300 -0.004 0.000 1.141 291 V CB -0.796 31.024 31.823 -0.005 0.000 0.743 291 V HN 0.496 nan 8.190 nan 0.000 0.492 292 A N 0.260 123.079 122.820 -0.003 0.000 2.132 292 A HA 0.013 4.333 4.320 0.000 0.000 0.213 292 A C 2.229 179.812 177.584 -0.002 0.000 1.154 292 A CA 0.905 52.941 52.037 -0.001 0.000 0.753 292 A CB -0.356 18.645 19.000 0.001 0.000 0.826 292 A HN 0.637 nan 8.150 nan 0.000 0.469 293 E N 0.205 120.403 120.200 -0.003 0.000 2.085 293 E HA -0.166 4.185 4.350 0.000 0.000 0.194 293 E C 1.309 177.907 176.600 -0.004 0.000 0.994 293 E CA 1.163 57.561 56.400 -0.003 0.000 0.801 293 E CB -0.128 29.570 29.700 -0.003 0.000 0.743 293 E HN 0.611 nan 8.360 nan 0.000 0.453 294 L N 0.520 121.741 121.223 -0.003 0.000 2.640 294 L HA 0.170 4.510 4.340 0.000 0.000 0.230 294 L C 0.785 177.653 176.870 -0.003 0.000 1.123 294 L CA -0.220 54.618 54.840 -0.003 0.000 0.900 294 L CB 0.310 42.368 42.059 -0.002 0.000 1.146 294 L HN 0.015 nan 8.230 nan 0.000 0.484 295 N N 0.032 118.730 118.700 -0.002 0.000 2.524 295 N HA 0.149 4.889 4.740 0.000 0.000 0.261 295 N C 0.844 176.354 175.510 -0.000 0.000 0.998 295 N CA 0.108 53.158 53.050 -0.001 0.000 0.915 295 N CB 2.086 40.573 38.487 -0.001 0.000 1.187 295 N HN 0.056 nan 8.380 nan 0.000 0.507 296 G N 2.843 111.642 108.800 -0.001 0.000 2.491 296 G HA2 -0.289 3.672 3.960 0.000 0.000 0.218 296 G HA3 -0.289 3.672 3.960 0.000 0.000 0.218 296 G C 1.065 175.969 174.900 0.006 0.000 1.180 296 G CA 0.987 46.087 45.100 -0.001 0.000 0.774 296 G HN 0.629 nan 8.290 nan 0.000 0.562 297 E N -0.173 120.032 120.200 0.008 0.000 2.097 297 E HA -0.124 4.226 4.350 0.000 0.000 0.196 297 E C 2.373 178.983 176.600 0.017 0.000 1.000 297 E CA 0.787 57.195 56.400 0.014 0.000 0.804 297 E CB -0.261 29.446 29.700 0.012 0.000 0.740 297 E HN 0.317 nan 8.360 nan 0.000 0.454 298 L N 0.474 121.703 121.223 0.010 0.000 2.156 298 L HA -0.053 4.288 4.340 0.000 0.000 0.208 298 L C 2.010 178.891 176.870 0.018 0.000 1.095 298 L CA 1.466 56.312 54.840 0.009 0.000 0.770 298 L CB -0.192 41.868 42.059 0.002 0.000 0.914 298 L HN -0.001 nan 8.230 nan 0.000 0.439 299 R N -0.747 119.764 120.500 0.018 0.000 2.073 299 R HA -0.137 4.203 4.340 0.000 0.000 0.234 299 R C 1.910 178.245 176.300 0.058 0.000 1.134 299 R CA 1.446 57.561 56.100 0.025 0.000 0.952 299 R CB -0.499 29.805 30.300 0.005 0.000 0.850 299 R HN 0.403 nan 8.270 nan 0.000 0.433 300 N N 0.736 119.470 118.700 0.058 0.000 2.188 300 N HA -0.110 4.630 4.740 0.000 0.000 0.184 300 N C 1.708 177.298 175.510 0.134 0.000 1.018 300 N CA 1.088 54.206 53.050 0.112 0.000 0.858 300 N CB -0.179 38.355 38.487 0.080 0.000 0.989 300 N HN 0.241 nan 8.380 nan 0.000 0.426 301 R N 0.441 120.984 120.500 0.071 0.000 2.096 301 R HA -0.122 4.219 4.340 0.000 0.000 0.235 301 R C 2.041 178.366 176.300 0.041 0.000 1.127 301 R CA 1.050 57.176 56.100 0.043 0.000 0.968 301 R CB -0.202 30.104 30.300 0.010 0.000 0.861 301 R HN 0.210 nan 8.270 nan 0.000 0.440 302 Q N 0.388 120.221 119.800 0.056 0.000 2.119 302 Q HA -0.202 4.138 4.340 0.000 0.000 0.201 302 Q C 1.744 177.800 176.000 0.093 0.000 0.972 302 Q CA 1.525 57.360 55.803 0.053 0.000 0.847 302 Q CB -0.426 28.341 28.738 0.049 0.000 0.903 302 Q HN 0.394 nan 8.270 nan 0.000 0.433 303 Y N 0.121 120.418 120.300 -0.005 0.000 2.114 303 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 303 Y C 1.857 177.757 175.900 0.000 0.000 1.143 303 Y CA 1.768 59.866 58.100 -0.002 0.000 1.135 303 Y CB -0.757 37.703 38.460 -0.001 0.000 0.980 303 Y HN 0.287 nan 8.280 nan 0.000 0.499 304 L N -0.295 120.867 121.223 -0.101 0.000 2.042 304 L HA -0.178 4.162 4.340 0.000 0.000 0.210 304 L C 2.287 179.065 176.870 -0.154 0.000 1.076 304 L CA 1.859 56.587 54.840 -0.186 0.000 0.749 304 L CB -1.122 40.910 42.059 -0.045 0.000 0.893 304 L HN 0.181 nan 8.230 nan 0.000 0.432 305 V N -0.333 119.532 119.914 -0.081 0.000 2.295 305 V HA -0.295 3.826 4.120 0.000 0.000 0.246 305 V C 2.503 178.551 176.094 -0.076 0.000 1.049 305 V CA 2.007 64.270 62.300 -0.062 0.000 1.024 305 V CB -0.702 31.098 31.823 -0.037 0.000 0.648 305 V HN 0.496 nan 8.190 nan 0.000 0.447 306 E N -0.349 119.803 120.200 -0.079 0.000 2.070 306 E HA -0.275 4.075 4.350 0.000 0.000 0.197 306 E C 2.412 178.939 176.600 -0.122 0.000 1.004 306 E CA 1.468 57.825 56.400 -0.072 0.000 0.805 306 E CB -0.182 29.503 29.700 -0.025 0.000 0.744 306 E HN 0.518 nan 8.360 nan 0.000 0.451 307 Q N 0.189 119.843 119.800 -0.245 0.000 2.124 307 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 307 Q C 2.355 178.272 176.000 -0.138 0.000 0.977 307 Q CA 1.041 56.696 55.803 -0.247 0.000 0.850 307 Q CB -0.226 28.252 28.738 -0.433 0.000 0.901 307 Q HN 0.373 nan 8.270 nan 0.000 0.429 308 L N 0.004 121.158 121.223 -0.115 0.000 2.056 308 L HA -0.144 4.196 4.340 0.000 0.000 0.207 308 L C 2.304 179.149 176.870 -0.042 0.000 1.078 308 L CA 1.357 56.160 54.840 -0.062 0.000 0.749 308 L CB -0.580 41.454 42.059 -0.041 0.000 0.901 308 L HN 0.182 nan 8.230 nan 0.000 0.433 309 T N -0.841 113.688 114.554 -0.043 0.000 2.788 309 T HA -0.208 4.142 4.350 0.000 0.000 0.268 309 T C 1.924 176.608 174.700 -0.027 0.000 1.044 309 T CA 1.159 63.243 62.100 -0.028 0.000 1.139 309 T CB -0.080 68.774 68.868 -0.023 0.000 0.867 309 T HN 0.186 nan 8.240 nan 0.000 0.454 310 K N 1.114 121.492 120.400 -0.037 0.000 2.103 310 K HA 0.090 4.410 4.320 0.000 0.000 0.207 310 K C 1.047 177.632 176.600 -0.026 0.000 1.048 310 K CA 0.677 56.946 56.287 -0.030 0.000 0.930 310 K CB -0.156 32.322 32.500 -0.037 0.000 0.716 310 K HN 0.334 nan 8.250 nan 0.000 0.444 311 A N 1.820 124.621 122.820 -0.031 0.000 2.407 311 A HA 0.221 4.541 4.320 0.000 0.000 0.248 311 A C -0.281 177.293 177.584 -0.016 0.000 1.082 311 A CA -0.317 51.706 52.037 -0.024 0.000 0.785 311 A CB 0.022 19.007 19.000 -0.026 0.000 1.020 311 A HN 0.560 nan 8.150 nan 0.000 0.489 312 N N -0.370 118.322 118.700 -0.014 0.000 2.571 312 N HA 0.655 5.395 4.740 0.000 0.000 0.273 312 N C -1.345 174.158 175.510 -0.012 0.000 1.340 312 N CA -0.830 52.213 53.050 -0.011 0.000 0.789 312 N CB 1.164 39.644 38.487 -0.011 0.000 1.514 312 N HN 0.261 nan 8.380 nan 0.000 0.499 313 I N 1.388 121.951 120.570 -0.010 0.000 2.362 313 I HA 0.340 4.510 4.170 0.000 0.000 0.289 313 I C -0.326 175.778 176.117 -0.021 0.000 0.994 313 I CA -0.685 60.606 61.300 -0.015 0.000 1.158 313 I CB 0.662 38.662 38.000 -0.001 0.000 1.315 313 I HN 0.605 nan 8.210 nan 0.000 0.451 314 N N 4.584 123.263 118.700 -0.035 0.000 2.381 314 N HA 0.024 4.764 4.740 0.000 0.000 0.241 314 N C -0.071 175.420 175.510 -0.032 0.000 1.279 314 N CA 0.025 53.054 53.050 -0.036 0.000 0.896 314 N CB 0.846 39.304 38.487 -0.048 0.000 1.118 314 N HN 0.395 nan 8.380 nan 0.000 0.438 315 D N 0.953 121.337 120.400 -0.027 0.000 2.498 315 D HA 0.046 4.686 4.640 0.000 0.000 0.229 315 D C -0.223 176.061 176.300 -0.027 0.000 1.188 315 D CA 0.079 54.066 54.000 -0.023 0.000 1.028 315 D CB 0.266 41.052 40.800 -0.023 0.000 1.087 315 D HN 0.078 nan 8.370 nan 0.000 0.510 316 V N 2.882 122.781 119.914 -0.025 0.000 2.508 316 V HA -0.012 4.108 4.120 0.000 0.000 0.281 316 V C 0.735 176.852 176.094 0.039 0.000 1.041 316 V CA -0.395 61.889 62.300 -0.026 0.000 1.016 316 V CB 0.982 32.750 31.823 -0.092 0.000 0.984 316 V HN 0.323 nan 8.190 nan 0.000 0.478 317 N N 4.205 122.908 118.700 0.004 0.000 2.479 317 N HA 0.680 5.420 4.740 0.000 0.000 0.285 317 N C -0.809 174.735 175.510 0.057 0.000 1.075 317 N CA -0.327 52.704 53.050 -0.031 0.000 0.967 317 N CB 0.855 39.298 38.487 -0.073 0.000 1.137 317 N HN 0.519 nan 8.380 nan 0.000 0.472 318 F N -1.539 118.287 119.950 -0.206 0.000 2.711 318 F HA 0.610 5.137 4.527 0.000 0.000 0.313 318 F C -1.080 174.593 175.800 -0.211 0.000 1.141 318 F CA -1.044 56.816 58.000 -0.233 0.000 0.941 318 F CB 0.985 39.744 39.000 -0.402 0.000 1.349 318 F HN 0.110 nan 8.300 nan 0.000 0.464 319 T N 1.710 116.188 114.554 -0.126 0.000 2.779 319 T HA 0.401 4.752 4.350 0.000 0.000 0.280 319 T C -2.479 172.101 174.700 -0.200 0.000 0.987 319 T CA -1.388 60.459 62.100 -0.423 0.000 0.966 319 T CB 1.718 70.189 68.868 -0.661 0.000 0.933 319 T HN 0.491 nan 8.240 nan 0.000 0.442 320 P HA 0.240 nan 4.420 nan 0.000 0.253 320 P C -0.666 176.684 177.300 0.083 0.000 1.508 320 P CA -0.115 63.089 63.100 0.174 0.000 0.883 320 P CB -0.650 31.186 31.700 0.228 0.000 1.519 321 F N -2.665 117.204 119.950 -0.134 0.000 2.877 321 F HA 0.796 5.323 4.527 0.000 0.000 0.319 321 F C -1.411 174.258 175.800 -0.219 0.000 1.174 321 F CA -1.789 56.106 58.000 -0.175 0.000 0.903 321 F CB 0.885 39.651 39.000 -0.390 0.000 1.357 321 F HN -0.380 nan 8.300 nan 0.000 0.472 322 K N 0.416 120.871 120.400 0.093 0.000 2.507 322 K HA 0.461 4.781 4.320 0.000 0.000 0.251 322 K C -2.284 174.409 176.600 0.155 0.000 0.943 322 K CA -0.486 55.803 56.287 0.004 0.000 0.794 322 K CB 1.143 33.609 32.500 -0.057 0.000 1.188 322 K HN 0.716 nan 8.250 nan 0.000 0.428 323 Y N 3.809 124.244 120.300 0.226 0.000 2.465 323 Y HA -0.005 4.545 4.550 0.000 0.000 0.331 323 Y C 1.409 177.346 175.900 0.062 0.000 1.102 323 Y CA -0.254 57.943 58.100 0.163 0.000 1.358 323 Y CB 1.230 39.785 38.460 0.159 0.000 1.213 323 Y HN 0.606 nan 8.280 nan 0.000 0.525 324 Q N 2.252 122.192 119.800 0.232 0.000 2.163 324 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 324 Q C -0.397 175.670 176.000 0.112 0.000 0.954 324 Q CA 0.692 56.564 55.803 0.115 0.000 0.851 324 Q CB 0.373 29.162 28.738 0.085 0.000 0.928 324 Q HN 0.518 nan 8.270 nan 0.000 0.459 325 L N 1.254 122.554 121.223 0.129 0.000 2.404 325 L HA 0.272 4.612 4.340 0.000 0.000 0.272 325 L C -0.460 176.324 176.870 -0.144 0.000 0.980 325 L CA -0.456 54.397 54.840 0.022 0.000 0.836 325 L CB 1.736 43.816 42.059 0.035 0.000 1.238 325 L HN -0.015 nan 8.230 nan 0.000 0.408 326 S N 5.052 120.509 115.700 -0.405 0.000 2.603 326 S HA 0.580 5.050 4.470 0.000 0.000 0.268 326 S C -2.482 171.857 174.600 -0.434 0.000 1.317 326 S CA -1.079 56.537 58.200 -0.973 0.000 1.012 326 S CB 0.335 63.044 63.200 -0.818 0.000 0.926 326 S HN 0.585 nan 8.310 nan 0.000 0.539 327 P HA 0.045 nan 4.420 nan 0.000 0.258 327 P C 0.034 177.297 177.300 -0.061 0.000 1.172 327 P CA 0.219 63.260 63.100 -0.097 0.000 0.762 327 P CB -0.024 31.667 31.700 -0.014 0.000 0.764 328 S N 3.489 119.180 115.700 -0.015 0.000 2.610 328 S HA 0.372 4.842 4.470 0.000 0.000 0.273 328 S C -0.043 174.562 174.600 0.008 0.000 1.274 328 S CA -0.931 57.265 58.200 -0.007 0.000 1.023 328 S CB 0.795 64.004 63.200 0.014 0.000 0.962 328 S HN 0.324 nan 8.310 nan 0.000 0.523 329 L N 3.739 124.955 121.223 -0.011 0.000 2.268 329 L HA 0.459 4.800 4.340 0.000 0.000 0.289 329 L C -1.922 174.930 176.870 -0.030 0.000 1.064 329 L CA -1.595 53.228 54.840 -0.030 0.000 0.824 329 L CB 0.066 42.095 42.059 -0.050 0.000 1.202 329 L HN 0.626 nan 8.230 nan 0.000 0.433 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.129 63.100 0.049 0.000 0.800 330 P CB 0.000 31.817 31.700 0.195 0.000 0.726