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_A DATA FIRST_RESID 64 DATA SEQUENCE KWTSAAVVTP PEPVQWQELE KTFTKLRVLD LDIKIDRTEA FNLFIKKFQS DATA SEQUENCE VSLLEEYLRS SPYVMDQXXX XXXDELDLHR AIVALSEKMK AVDDNASKKK DATA SEQUENCE DEPSLYTSWT LSFTAPTSEE AQTVLSGYID YISALVVKES IENVRNKLEI DATA SEQUENCE KTQFEKEKLA QDRIKMKNQL DANIQRLNYS LDIANAAGIK KPVYXXXXXX DATA SEQUENCE KDDPDFSISL 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 0.000 176.068 176.600 -0.886 0.000 0.988 64 K CA 0.000 55.962 56.287 -0.541 0.000 0.838 64 K CB 0.000 32.230 32.500 -0.450 0.000 1.064 65 W N 2.251 123.522 121.300 -0.048 0.000 2.543 65 W HA 0.393 5.053 4.660 0.000 0.000 0.318 65 W C -0.910 175.582 176.519 -0.046 0.000 1.002 65 W CA -0.607 56.719 57.345 -0.032 0.000 1.302 65 W CB 1.845 31.299 29.460 -0.010 0.000 1.299 65 W HN -0.234 nan 8.180 nan 0.000 0.424 66 T N 2.051 116.697 114.554 0.154 0.000 2.744 66 T HA 0.300 4.650 4.350 -0.000 0.000 0.291 66 T C 0.040 174.827 174.700 0.145 0.000 0.957 66 T CA -0.294 61.863 62.100 0.095 0.000 1.002 66 T CB 1.292 70.191 68.868 0.050 0.000 0.919 66 T HN 0.274 nan 8.240 nan 0.000 0.468 67 S N 2.083 117.879 115.700 0.160 0.000 2.554 67 S HA 0.736 5.206 4.470 -0.000 0.000 0.278 67 S C -0.242 174.450 174.600 0.154 0.000 1.242 67 S CA -0.658 57.636 58.200 0.157 0.000 1.051 67 S CB 0.395 63.702 63.200 0.177 0.000 0.986 67 S HN 0.905 nan 8.310 nan 0.000 0.502 68 A N 2.575 125.462 122.820 0.112 0.000 2.413 68 A HA 0.939 5.259 4.320 -0.000 0.000 0.307 68 A C -0.650 176.975 177.584 0.069 0.000 1.087 68 A CA -0.507 51.592 52.037 0.102 0.000 0.750 68 A CB 1.565 20.615 19.000 0.082 0.000 1.296 68 A HN 1.339 nan 8.150 nan 0.000 0.423 69 A N 0.454 123.322 122.820 0.080 0.000 2.515 69 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 69 A C -1.375 176.266 177.584 0.095 0.000 1.059 69 A CA -0.474 51.597 52.037 0.055 0.000 0.698 69 A CB 1.581 20.628 19.000 0.077 0.000 1.289 69 A HN 1.392 nan 8.150 nan 0.000 0.404 70 V N 2.002 121.988 119.914 0.121 0.000 2.444 70 V HA 0.617 4.737 4.120 -0.000 0.000 0.294 70 V C -0.222 175.999 176.094 0.212 0.000 1.022 70 V CA -0.520 61.876 62.300 0.159 0.000 0.850 70 V CB 1.305 33.212 31.823 0.141 0.000 0.992 70 V HN 1.197 nan 8.190 nan 0.000 0.426 71 V N 1.936 121.977 119.914 0.212 0.000 2.680 71 V HA 1.007 5.127 4.120 -0.000 0.000 0.309 71 V C -0.090 176.199 176.094 0.325 0.000 1.052 71 V CA -0.316 62.101 62.300 0.195 0.000 0.908 71 V CB 1.823 33.574 31.823 -0.120 0.000 1.001 71 V HN 0.937 nan 8.190 nan 0.000 0.431 72 T N 1.376 116.036 114.554 0.177 0.000 2.916 72 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 72 T C -3.094 171.330 174.700 -0.461 0.000 1.055 72 T CA -2.465 59.530 62.100 -0.175 0.000 1.009 72 T CB 1.885 70.699 68.868 -0.090 0.000 1.118 72 T HN 0.614 nan 8.240 nan 0.000 0.497 73 P HA 0.123 nan 4.420 nan 0.000 0.266 73 P C -2.274 174.881 177.300 -0.241 0.000 1.186 73 P CA -0.602 62.136 63.100 -0.604 0.000 0.767 73 P CB -0.381 31.020 31.700 -0.498 0.000 0.820 74 P HA 0.112 nan 4.420 nan 0.000 0.272 74 P C -0.459 176.694 177.300 -0.245 0.000 1.240 74 P CA 0.191 63.196 63.100 -0.158 0.000 0.791 74 P CB 0.922 32.546 31.700 -0.125 0.000 0.978 75 E N 1.203 121.313 120.200 -0.150 0.000 2.222 75 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 75 E C -1.714 174.827 176.600 -0.098 0.000 0.963 75 E CA -2.043 54.273 56.400 -0.139 0.000 0.837 75 E CB 0.777 30.426 29.700 -0.086 0.000 1.183 75 E HN 0.255 nan 8.360 nan 0.000 0.403 76 P HA -0.218 nan 4.420 nan 0.000 0.217 76 P C 1.353 178.692 177.300 0.064 0.000 1.151 76 P CA 1.220 64.304 63.100 -0.026 0.000 0.849 76 P CB -0.002 31.680 31.700 -0.030 0.000 0.787 77 V N -2.548 117.388 119.914 0.038 0.000 2.759 77 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 77 V C 1.780 177.925 176.094 0.086 0.000 1.080 77 V CA 1.485 63.815 62.300 0.050 0.000 1.101 77 V CB -1.700 30.136 31.823 0.021 0.000 0.698 77 V HN 0.162 nan 8.190 nan 0.000 0.477 78 Q N -1.533 118.348 119.800 0.135 0.000 2.444 78 Q HA 0.041 4.381 4.340 -0.000 0.000 0.206 78 Q C 1.428 177.617 176.000 0.314 0.000 0.948 78 Q CA 0.591 56.511 55.803 0.195 0.000 0.946 78 Q CB 0.035 28.907 28.738 0.223 0.000 1.027 78 Q HN 0.871 nan 8.270 nan 0.000 0.513 79 W N 0.424 121.689 121.300 -0.059 0.000 2.846 79 W HA 0.107 4.767 4.660 -0.000 0.000 0.391 79 W C 1.188 177.636 176.519 -0.119 0.000 1.011 79 W CA -0.119 57.167 57.345 -0.099 0.000 1.832 79 W CB 0.989 30.408 29.460 -0.069 0.000 1.151 79 W HN 0.217 nan 8.180 nan 0.000 0.582 80 Q N 0.951 120.770 119.800 0.031 0.000 2.137 80 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 80 Q C 1.633 177.557 176.000 -0.126 0.000 0.960 80 Q CA 1.807 57.596 55.803 -0.023 0.000 0.847 80 Q CB -0.072 28.666 28.738 -0.000 0.000 0.915 80 Q HN 0.275 nan 8.270 nan 0.000 0.448 81 E N -0.483 119.615 120.200 -0.171 0.000 2.072 81 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 81 E C 1.683 178.052 176.600 -0.386 0.000 0.985 81 E CA 0.888 57.154 56.400 -0.222 0.000 0.801 81 E CB -0.047 29.541 29.700 -0.187 0.000 0.750 81 E HN 0.211 nan 8.360 nan 0.000 0.452 82 L N 1.185 122.067 121.223 -0.570 0.000 2.042 82 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 82 L C 2.280 178.535 176.870 -1.026 0.000 1.076 82 L CA 1.757 56.020 54.840 -0.963 0.000 0.749 82 L CB -0.620 40.682 42.059 -1.262 0.000 0.893 82 L HN 0.046 nan 8.230 nan 0.000 0.432 83 E N -0.462 119.454 120.200 -0.473 0.000 2.106 83 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 83 E C 2.179 178.680 176.600 -0.165 0.000 0.984 83 E CA 1.171 57.474 56.400 -0.162 0.000 0.806 83 E CB 0.030 29.748 29.700 0.030 0.000 0.750 83 E HN 0.325 nan 8.360 nan 0.000 0.458 84 K N -0.640 119.643 120.400 -0.195 0.000 2.032 84 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 84 K C 2.236 178.740 176.600 -0.161 0.000 1.048 84 K CA 1.767 57.971 56.287 -0.138 0.000 0.927 84 K CB -0.366 32.057 32.500 -0.128 0.000 0.712 84 K HN 0.137 nan 8.250 nan 0.000 0.441 85 T N 1.151 115.527 114.554 -0.297 0.000 2.708 85 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 85 T C 1.538 176.163 174.700 -0.124 0.000 1.037 85 T CA 1.323 63.266 62.100 -0.263 0.000 1.146 85 T CB -0.288 68.356 68.868 -0.373 0.000 0.865 85 T HN 0.065 nan 8.240 nan 0.000 0.435 86 F N 1.766 121.672 119.950 -0.074 0.000 2.307 86 F HA -0.059 4.468 4.527 0.000 0.000 0.301 86 F C 2.668 178.447 175.800 -0.034 0.000 1.076 86 F CA 0.463 58.432 58.000 -0.052 0.000 1.383 86 F CB -1.782 37.191 39.000 -0.046 0.000 1.055 86 F HN 0.139 nan 8.300 nan 0.000 0.526 87 T N -0.401 114.221 114.554 0.114 0.000 2.896 87 T HA -0.106 4.243 4.350 -0.000 0.000 0.263 87 T C 2.028 176.752 174.700 0.041 0.000 1.050 87 T CA 0.923 63.063 62.100 0.067 0.000 1.140 87 T CB -0.044 68.843 68.868 0.032 0.000 0.877 87 T HN 0.202 nan 8.240 nan 0.000 0.457 88 K N 0.911 121.324 120.400 0.021 0.000 2.032 88 K HA -0.003 4.317 4.320 -0.000 0.000 0.209 88 K C 2.176 178.789 176.600 0.020 0.000 1.048 88 K CA 1.131 57.424 56.287 0.010 0.000 0.927 88 K CB -0.364 32.131 32.500 -0.008 0.000 0.712 88 K HN 0.313 nan 8.250 nan 0.000 0.441 89 L N 0.254 121.503 121.223 0.044 0.000 2.141 89 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 89 L C 2.653 179.543 176.870 0.034 0.000 1.094 89 L CA 0.879 55.745 54.840 0.043 0.000 0.763 89 L CB -0.379 41.725 42.059 0.076 0.000 0.908 89 L HN 0.166 nan 8.230 nan 0.000 0.437 90 R N 0.118 120.646 120.500 0.046 0.000 2.096 90 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 90 R C 2.242 178.556 176.300 0.022 0.000 1.127 90 R CA 1.159 57.277 56.100 0.031 0.000 0.968 90 R CB -0.110 30.214 30.300 0.041 0.000 0.861 90 R HN 0.147 nan 8.270 nan 0.000 0.440 91 V N 1.224 121.152 119.914 0.022 0.000 2.407 91 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 91 V C 1.806 177.907 176.094 0.011 0.000 1.055 91 V CA 1.419 63.731 62.300 0.019 0.000 1.049 91 V CB -0.247 31.587 31.823 0.019 0.000 0.662 91 V HN 0.345 nan 8.190 nan 0.000 0.455 92 L N 0.318 121.541 121.223 0.000 0.000 2.672 92 L HA 0.187 4.527 4.340 -0.000 0.000 0.236 92 L C 0.908 177.777 176.870 -0.001 0.000 1.186 92 L CA 0.444 55.275 54.840 -0.015 0.000 0.977 92 L CB -0.765 41.275 42.059 -0.032 0.000 1.203 92 L HN 0.415 nan 8.230 nan 0.000 0.448 93 D N 0.420 120.825 120.400 0.008 0.000 3.017 93 D HA -0.201 4.438 4.640 -0.000 0.000 0.220 93 D C -0.508 175.795 176.300 0.005 0.000 1.141 93 D CA 0.604 54.610 54.000 0.011 0.000 0.848 93 D CB -0.772 40.040 40.800 0.020 0.000 1.102 93 D HN 0.132 nan 8.370 nan 0.000 0.427 94 L N 0.938 122.162 121.223 0.002 0.000 2.342 94 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 94 L C -1.143 175.717 176.870 -0.017 0.000 0.997 94 L CA -0.646 54.189 54.840 -0.008 0.000 0.838 94 L CB 1.829 43.888 42.059 0.001 0.000 1.224 94 L HN -0.022 nan 8.230 nan 0.000 0.416 95 D N 6.029 126.406 120.400 -0.039 0.000 2.477 95 D HA 0.449 5.089 4.640 -0.000 0.000 0.239 95 D C -0.811 175.424 176.300 -0.108 0.000 1.102 95 D CA -0.003 53.963 54.000 -0.056 0.000 0.901 95 D CB 0.306 41.078 40.800 -0.045 0.000 1.026 95 D HN 0.522 nan 8.370 nan 0.000 0.515 96 I N -0.587 119.880 120.570 -0.172 0.000 2.769 96 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 96 I C -1.056 174.637 176.117 -0.707 0.000 1.128 96 I CA -1.140 59.978 61.300 -0.304 0.000 1.031 96 I CB 2.211 40.077 38.000 -0.223 0.000 1.235 96 I HN -0.057 nan 8.210 nan 0.000 0.423 97 K N 4.505 124.477 120.400 -0.713 0.000 2.395 97 K HA 0.750 5.070 4.320 -0.000 0.000 0.245 97 K C -1.273 174.984 176.600 -0.573 0.000 1.017 97 K CA -0.832 54.826 56.287 -1.048 0.000 0.852 97 K CB 2.431 34.687 32.500 -0.407 0.000 1.311 97 K HN 0.612 nan 8.250 nan 0.000 0.452 98 I N 1.630 122.090 120.570 -0.183 0.000 2.330 98 I HA 0.125 4.295 4.170 -0.000 0.000 0.286 98 I C -0.572 175.745 176.117 0.333 0.000 1.025 98 I CA -0.741 60.662 61.300 0.173 0.000 1.197 98 I CB 1.140 39.300 38.000 0.265 0.000 1.358 98 I HN 0.622 nan 8.210 nan 0.000 0.467 99 D N 5.173 125.663 120.400 0.150 0.000 2.493 99 D HA -0.005 4.635 4.640 -0.000 0.000 0.240 99 D C 1.281 177.618 176.300 0.061 0.000 1.142 99 D CA 0.543 54.589 54.000 0.077 0.000 0.872 99 D CB 1.010 41.828 40.800 0.030 0.000 1.173 99 D HN 0.397 nan 8.370 nan 0.000 0.467 100 R N 1.625 121.998 120.500 -0.212 0.000 2.115 100 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 100 R C 1.709 177.891 176.300 -0.198 0.000 1.111 100 R CA 1.190 56.972 56.100 -0.531 0.000 0.976 100 R CB 0.106 29.879 30.300 -0.878 0.000 0.870 100 R HN 0.452 nan 8.270 nan 0.000 0.445 101 T N 0.093 114.595 114.554 -0.087 0.000 3.043 101 T HA -0.016 4.333 4.350 -0.000 0.000 0.263 101 T C 1.294 176.071 174.700 0.128 0.000 1.094 101 T CA 0.753 62.865 62.100 0.020 0.000 1.127 101 T CB 0.143 69.007 68.868 -0.006 0.000 0.905 101 T HN 0.296 nan 8.240 nan 0.000 0.490 102 E N 0.803 121.066 120.200 0.106 0.000 2.158 102 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 102 E C 2.376 179.080 176.600 0.172 0.000 0.982 102 E CA 0.585 57.060 56.400 0.125 0.000 0.823 102 E CB -0.017 29.741 29.700 0.096 0.000 0.766 102 E HN 0.423 nan 8.360 nan 0.000 0.468 103 A N 0.554 123.516 122.820 0.237 0.000 1.968 103 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 103 A C 1.859 179.623 177.584 0.300 0.000 1.169 103 A CA 0.644 52.875 52.037 0.324 0.000 0.638 103 A CB -0.507 18.822 19.000 0.549 0.000 0.812 103 A HN 0.332 nan 8.150 nan 0.000 0.446 104 F N 1.474 121.495 119.950 0.117 0.000 2.084 104 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 104 F C 1.934 177.780 175.800 0.076 0.000 1.111 104 F CA 2.135 60.185 58.000 0.085 0.000 1.224 104 F CB -0.527 38.481 39.000 0.014 0.000 0.991 104 F HN 0.313 nan 8.300 nan 0.000 0.471 105 N N 0.224 119.017 118.700 0.156 0.000 2.205 105 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 105 N C 1.694 177.156 175.510 -0.081 0.000 1.015 105 N CA 1.131 54.175 53.050 -0.011 0.000 0.862 105 N CB -0.260 38.274 38.487 0.080 0.000 0.986 105 N HN 0.260 nan 8.380 nan 0.000 0.429 106 L N 0.198 121.429 121.223 0.014 0.000 2.156 106 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 106 L C 1.762 178.616 176.870 -0.028 0.000 1.095 106 L CA 1.242 56.089 54.840 0.011 0.000 0.770 106 L CB -0.634 41.469 42.059 0.074 0.000 0.914 106 L HN 0.108 nan 8.230 nan 0.000 0.439 107 F N -0.432 119.414 119.950 -0.173 0.000 2.102 107 F HA -0.221 4.306 4.527 0.000 0.000 0.298 107 F C 2.165 177.778 175.800 -0.312 0.000 1.105 107 F CA 1.591 59.462 58.000 -0.214 0.000 1.239 107 F CB -0.097 38.773 39.000 -0.216 0.000 0.991 107 F HN 0.012 nan 8.300 nan 0.000 0.474 108 I N 0.946 121.262 120.570 -0.424 0.000 2.142 108 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 108 I C 2.437 178.315 176.117 -0.398 0.000 1.078 108 I CA 1.583 62.499 61.300 -0.640 0.000 1.343 108 I CB -1.400 35.993 38.000 -1.012 0.000 1.046 108 I HN 0.228 nan 8.210 nan 0.000 0.405 109 K N 1.236 121.475 120.400 -0.270 0.000 2.044 109 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 109 K C 2.173 178.705 176.600 -0.114 0.000 1.049 109 K CA 1.710 57.913 56.287 -0.139 0.000 0.927 109 K CB 0.006 32.456 32.500 -0.082 0.000 0.713 109 K HN 0.174 nan 8.250 nan 0.000 0.443 110 K N -0.343 119.960 120.400 -0.163 0.000 2.057 110 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 110 K C 2.038 178.542 176.600 -0.160 0.000 1.049 110 K CA 1.598 57.794 56.287 -0.153 0.000 0.931 110 K CB -0.287 32.103 32.500 -0.184 0.000 0.714 110 K HN 0.170 nan 8.250 nan 0.000 0.440 111 F N 2.467 122.131 119.950 -0.477 0.000 2.120 111 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 111 F C 1.921 177.679 175.800 -0.069 0.000 1.095 111 F CA 1.599 59.341 58.000 -0.430 0.000 1.249 111 F CB 0.070 38.649 39.000 -0.701 0.000 0.995 111 F HN 0.065 nan 8.300 nan 0.000 0.480 112 Q N -0.272 119.624 119.800 0.160 0.000 2.482 112 Q HA -0.011 4.329 4.340 -0.000 0.000 0.209 112 Q C 0.658 176.697 176.000 0.065 0.000 0.961 112 Q CA 0.290 56.188 55.803 0.158 0.000 0.945 112 Q CB -0.066 28.754 28.738 0.137 0.000 1.012 112 Q HN 0.227 nan 8.270 nan 0.000 0.515 113 S N 0.126 115.845 115.700 0.032 0.000 2.455 113 S HA 0.105 4.575 4.470 -0.000 0.000 0.278 113 S C 1.156 175.769 174.600 0.023 0.000 1.216 113 S CA -0.550 57.667 58.200 0.028 0.000 1.055 113 S CB 1.037 64.251 63.200 0.024 0.000 0.939 113 S HN 0.073 nan 8.310 nan 0.000 0.494 114 V N 5.443 125.364 119.914 0.013 0.000 2.427 114 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 114 V C 2.583 178.672 176.094 -0.009 0.000 1.051 114 V CA 2.158 64.450 62.300 -0.013 0.000 1.048 114 V CB -0.937 30.883 31.823 -0.005 0.000 0.666 114 V HN 0.905 nan 8.190 nan 0.000 0.456 115 S N -0.047 115.664 115.700 0.019 0.000 2.399 115 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 115 S C 1.870 176.504 174.600 0.055 0.000 1.022 115 S CA 1.370 59.589 58.200 0.032 0.000 0.983 115 S CB -0.287 62.936 63.200 0.039 0.000 0.803 115 S HN 0.465 nan 8.310 nan 0.000 0.480 116 L N 0.466 121.741 121.223 0.087 0.000 2.109 116 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 116 L C 2.314 179.304 176.870 0.200 0.000 1.086 116 L CA 0.616 55.572 54.840 0.193 0.000 0.760 116 L CB -0.399 41.786 42.059 0.210 0.000 0.910 116 L HN 0.306 nan 8.230 nan 0.000 0.437 117 L N 0.055 121.306 121.223 0.048 0.000 2.027 117 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 117 L C 2.338 179.087 176.870 -0.202 0.000 1.074 117 L CA 1.776 56.474 54.840 -0.236 0.000 0.745 117 L CB -0.466 41.316 42.059 -0.462 0.000 0.898 117 L HN 0.187 nan 8.230 nan 0.000 0.433 118 E N -0.520 119.606 120.200 -0.123 0.000 2.085 118 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 118 E C 2.069 178.610 176.600 -0.098 0.000 0.994 118 E CA 1.468 57.802 56.400 -0.110 0.000 0.801 118 E CB -0.191 29.473 29.700 -0.059 0.000 0.743 118 E HN 0.649 nan 8.360 nan 0.000 0.453 119 E N 0.193 120.371 120.200 -0.038 0.000 2.077 119 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 119 E C 2.013 178.532 176.600 -0.134 0.000 0.989 119 E CA 0.983 57.372 56.400 -0.018 0.000 0.800 119 E CB -0.147 29.613 29.700 0.100 0.000 0.746 119 E HN 0.281 nan 8.360 nan 0.000 0.452 120 Y N 1.334 121.394 120.300 -0.401 0.000 2.128 120 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 120 Y C 1.888 177.566 175.900 -0.371 0.000 1.154 120 Y CA 1.737 59.418 58.100 -0.698 0.000 1.149 120 Y CB -0.441 37.501 38.460 -0.863 0.000 0.976 120 Y HN 0.021 nan 8.280 nan 0.000 0.505 121 L N -0.110 120.781 121.223 -0.554 0.000 1.970 121 L HA -0.260 4.079 4.340 -0.000 0.000 0.212 121 L C 2.689 179.335 176.870 -0.372 0.000 1.071 121 L CA 1.939 56.474 54.840 -0.510 0.000 0.751 121 L CB -0.686 41.199 42.059 -0.292 0.000 0.889 121 L HN 0.053 nan 8.230 nan 0.000 0.432 122 R N -0.054 120.303 120.500 -0.239 0.000 2.139 122 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 122 R C 2.368 178.576 176.300 -0.154 0.000 1.145 122 R CA 1.723 57.732 56.100 -0.152 0.000 0.976 122 R CB -0.344 29.904 30.300 -0.087 0.000 0.866 122 R HN 0.499 nan 8.270 nan 0.000 0.449 123 S N -0.968 114.610 115.700 -0.204 0.000 2.575 123 S HA 0.050 4.520 4.470 -0.000 0.000 0.215 123 S C 0.648 175.138 174.600 -0.183 0.000 0.966 123 S CA -0.342 57.773 58.200 -0.143 0.000 0.911 123 S CB 0.524 63.675 63.200 -0.082 0.000 0.780 123 S HN 0.063 nan 8.310 nan 0.000 0.514 124 S N 3.126 118.641 115.700 -0.309 0.000 2.410 124 S HA 0.413 4.883 4.470 -0.000 0.000 0.304 124 S C -1.298 173.233 174.600 -0.114 0.000 1.095 124 S CA -1.729 56.307 58.200 -0.274 0.000 1.089 124 S CB 1.149 64.029 63.200 -0.533 0.000 0.968 124 S HN 0.175 nan 8.310 nan 0.000 0.480 125 P HA -0.184 nan 4.420 nan 0.000 0.215 125 P C 1.143 178.451 177.300 0.013 0.000 1.153 125 P CA 1.172 64.267 63.100 -0.009 0.000 0.853 125 P CB -0.153 31.558 31.700 0.019 0.000 0.788 126 Y N 1.293 121.561 120.300 -0.054 0.000 2.114 126 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 126 Y C 2.251 178.124 175.900 -0.045 0.000 1.165 126 Y CA 1.634 59.714 58.100 -0.033 0.000 1.148 126 Y CB -0.920 37.535 38.460 -0.009 0.000 0.972 126 Y HN -0.293 nan 8.280 nan 0.000 0.504 127 V N 0.248 120.214 119.914 0.086 0.000 2.427 127 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 127 V C 2.217 178.259 176.094 -0.088 0.000 1.051 127 V CA 1.796 64.097 62.300 0.000 0.000 1.048 127 V CB -0.552 31.238 31.823 -0.054 0.000 0.666 127 V HN 0.457 nan 8.190 nan 0.000 0.456 128 M N -0.293 119.253 119.600 -0.090 0.000 2.549 128 M HA -0.077 4.402 4.480 -0.000 0.000 0.260 128 M C 1.655 177.901 176.300 -0.090 0.000 1.076 128 M CA 0.969 56.220 55.300 -0.082 0.000 1.090 128 M CB -1.156 31.403 32.600 -0.069 0.000 1.418 128 M HN 0.367 nan 8.290 nan 0.000 0.486 129 D N 0.684 121.005 120.400 -0.132 0.000 2.097 129 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 129 D C 1.300 177.530 176.300 -0.116 0.000 0.989 129 D CA 0.923 54.839 54.000 -0.139 0.000 0.827 129 D CB -0.035 40.637 40.800 -0.213 0.000 0.966 129 D HN 0.418 nan 8.370 nan 0.000 0.456 138 E N -0.901 119.301 120.200 0.002 0.000 3.387 138 E HA 0.451 4.801 4.350 -0.000 0.000 0.200 138 E C 1.088 177.695 176.600 0.011 0.000 1.248 138 E CA -0.159 56.243 56.400 0.003 0.000 1.240 138 E CB 0.996 30.697 29.700 0.001 0.000 2.409 138 E HN 0.241 nan 8.360 nan 0.000 0.533 139 L N 1.582 122.815 121.223 0.016 0.000 3.016 139 L HA 0.203 4.543 4.340 -0.000 0.000 0.267 139 L C 0.672 177.572 176.870 0.051 0.000 1.182 139 L CA -0.051 54.807 54.840 0.030 0.000 0.997 139 L CB 0.605 42.670 42.059 0.011 0.000 1.354 139 L HN 0.071 nan 8.230 nan 0.000 0.569 140 D N 0.439 120.859 120.400 0.034 0.000 2.347 140 D HA -0.077 4.563 4.640 -0.000 0.000 0.215 140 D C 2.113 178.430 176.300 0.029 0.000 0.976 140 D CA 0.519 54.538 54.000 0.032 0.000 0.884 140 D CB 0.644 41.452 40.800 0.014 0.000 0.915 140 D HN 0.320 nan 8.370 nan 0.000 0.526 141 L N 0.649 121.891 121.223 0.031 0.000 1.971 141 L HA -0.291 4.048 4.340 -0.000 0.000 0.215 141 L C 2.534 179.423 176.870 0.031 0.000 1.072 141 L CA 1.721 56.574 54.840 0.020 0.000 0.758 141 L CB -0.368 41.704 42.059 0.021 0.000 0.889 141 L HN 0.116 nan 8.230 nan 0.000 0.433 142 H N 0.079 119.137 119.070 -0.020 0.000 2.289 142 H HA -0.223 4.332 4.556 -0.000 0.000 0.294 142 H C 2.387 177.706 175.328 -0.016 0.000 1.095 142 H CA 2.301 58.338 56.048 -0.019 0.000 1.256 142 H CB 0.021 29.774 29.762 -0.015 0.000 1.359 142 H HN 0.188 nan 8.280 nan 0.000 0.487 143 R N -0.110 120.392 120.500 0.003 0.000 2.091 143 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 143 R C 2.589 178.841 176.300 -0.081 0.000 1.136 143 R CA 1.042 57.114 56.100 -0.047 0.000 0.959 143 R CB -0.556 29.756 30.300 0.021 0.000 0.856 143 R HN 0.455 nan 8.270 nan 0.000 0.437 144 A N 1.529 124.317 122.820 -0.054 0.000 1.933 144 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 144 A C 2.111 179.653 177.584 -0.070 0.000 1.175 144 A CA 1.104 53.113 52.037 -0.046 0.000 0.628 144 A CB -0.288 18.695 19.000 -0.028 0.000 0.814 144 A HN 0.063 nan 8.150 nan 0.000 0.444 145 I N -0.106 120.393 120.570 -0.118 0.000 2.163 145 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 145 I C 2.561 178.577 176.117 -0.169 0.000 1.081 145 I CA 1.051 62.265 61.300 -0.145 0.000 1.353 145 I CB -1.466 36.429 38.000 -0.175 0.000 1.054 145 I HN 0.136 nan 8.210 nan 0.000 0.407 146 V N 1.489 121.242 119.914 -0.268 0.000 2.380 146 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 146 V C 2.763 178.798 176.094 -0.098 0.000 1.063 146 V CA 1.960 64.135 62.300 -0.208 0.000 1.055 146 V CB -1.237 30.443 31.823 -0.239 0.000 0.657 146 V HN 0.489 nan 8.190 nan 0.000 0.455 147 A N -0.833 121.942 122.820 -0.076 0.000 1.897 147 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 147 A C 2.221 179.804 177.584 -0.000 0.000 1.181 147 A CA 1.339 53.356 52.037 -0.033 0.000 0.620 147 A CB -0.416 18.568 19.000 -0.027 0.000 0.821 147 A HN 0.465 nan 8.150 nan 0.000 0.443 148 L N 0.484 121.716 121.223 0.015 0.000 2.046 148 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 148 L C 2.974 179.927 176.870 0.139 0.000 1.077 148 L CA 1.715 56.621 54.840 0.110 0.000 0.747 148 L CB -0.376 41.748 42.059 0.108 0.000 0.896 148 L HN 0.638 nan 8.230 nan 0.000 0.432 149 S N -1.089 114.619 115.700 0.013 0.000 2.474 149 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 149 S C 1.472 176.084 174.600 0.021 0.000 0.997 149 S CA 0.869 59.050 58.200 -0.031 0.000 0.949 149 S CB -0.297 62.842 63.200 -0.102 0.000 0.766 149 S HN 0.464 nan 8.310 nan 0.000 0.517 150 E N 0.759 120.981 120.200 0.037 0.000 2.511 150 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 150 E C 1.163 177.804 176.600 0.069 0.000 1.066 150 E CA 0.386 56.809 56.400 0.039 0.000 0.871 150 E CB 0.113 29.821 29.700 0.014 0.000 0.863 150 E HN 0.624 nan 8.360 nan 0.000 0.520 151 K N -0.211 120.270 120.400 0.135 0.000 2.387 151 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 151 K C -0.010 176.807 176.600 0.361 0.000 1.030 151 K CA -0.166 56.192 56.287 0.119 0.000 1.099 151 K CB 0.706 33.119 32.500 -0.144 0.000 0.863 151 K HN -0.001 nan 8.250 nan 0.000 0.529 152 M N 2.078 121.895 119.600 0.361 0.000 2.120 152 M HA 0.223 4.703 4.480 -0.000 0.000 0.354 152 M C -0.525 175.953 176.300 0.297 0.000 1.287 152 M CA 0.331 55.826 55.300 0.326 0.000 1.103 152 M CB 0.686 33.294 32.600 0.012 0.000 1.623 152 M HN -0.061 nan 8.290 nan 0.000 0.471 153 K N 1.845 122.464 120.400 0.365 0.000 2.385 153 K HA 0.867 5.187 4.320 -0.000 0.000 0.248 153 K C -1.050 175.773 176.600 0.372 0.000 0.955 153 K CA -0.768 55.708 56.287 0.315 0.000 0.816 153 K CB 2.427 35.047 32.500 0.199 0.000 1.250 153 K HN 0.684 nan 8.250 nan 0.000 0.434 154 A N 1.315 124.338 122.820 0.339 0.000 2.359 154 A HA 0.642 4.962 4.320 -0.000 0.000 0.303 154 A C -0.979 176.813 177.584 0.346 0.000 1.066 154 A CA -0.759 51.467 52.037 0.317 0.000 0.730 154 A CB 0.999 20.166 19.000 0.277 0.000 1.211 154 A HN 0.524 nan 8.150 nan 0.000 0.439 155 V N 0.184 120.218 119.914 0.200 0.000 2.588 155 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 155 V C -0.631 175.073 176.094 -0.650 0.000 1.042 155 V CA -0.841 61.365 62.300 -0.156 0.000 0.877 155 V CB 1.725 33.488 31.823 -0.101 0.000 0.996 155 V HN 0.806 nan 8.190 nan 0.000 0.425 156 D N 3.067 122.601 120.400 -1.443 0.000 2.425 156 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 156 D C 0.656 176.551 176.300 -0.676 0.000 1.147 156 D CA 0.223 53.236 54.000 -1.645 0.000 0.879 156 D CB 1.667 41.658 40.800 -1.348 0.000 1.179 156 D HN 0.686 nan 8.370 nan 0.000 0.456 157 D N 2.353 122.476 120.400 -0.461 0.000 2.347 157 D HA -0.055 4.585 4.640 -0.000 0.000 0.215 157 D C 0.471 176.648 176.300 -0.205 0.000 0.976 157 D CA 0.566 54.424 54.000 -0.236 0.000 0.884 157 D CB 0.211 40.933 40.800 -0.130 0.000 0.915 157 D HN 0.443 nan 8.370 nan 0.000 0.526 158 N N -0.153 118.407 118.700 -0.233 0.000 2.204 158 N HA 0.155 4.895 4.740 -0.000 0.000 0.219 158 N C 1.202 176.625 175.510 -0.146 0.000 1.151 158 N CA 0.001 52.953 53.050 -0.164 0.000 0.867 158 N CB 1.040 39.443 38.487 -0.139 0.000 1.043 158 N HN 0.018 nan 8.380 nan 0.000 0.516 159 A N 1.437 124.147 122.820 -0.185 0.000 1.854 159 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 159 A C 1.319 178.842 177.584 -0.102 0.000 1.192 159 A CA 0.695 52.649 52.037 -0.139 0.000 0.611 159 A CB -0.633 18.266 19.000 -0.170 0.000 0.832 159 A HN 0.307 nan 8.150 nan 0.000 0.442 160 S N 0.832 116.467 115.700 -0.109 0.000 2.510 160 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 160 S C 0.071 174.628 174.600 -0.073 0.000 1.284 160 S CA 0.172 58.325 58.200 -0.079 0.000 1.059 160 S CB 0.538 63.693 63.200 -0.075 0.000 0.901 160 S HN 0.799 nan 8.310 nan 0.000 0.491 161 K N 1.798 122.164 120.400 -0.056 0.000 6.281 161 K HA -0.180 4.140 4.320 -0.000 0.000 0.629 161 K C -0.846 175.721 176.600 -0.055 0.000 1.517 161 K CA 0.538 56.794 56.287 -0.051 0.000 1.607 161 K CB -0.939 31.529 32.500 -0.053 0.000 1.837 161 K HN 0.855 nan 8.250 nan 0.000 0.354 162 K N 1.946 122.320 120.400 -0.045 0.000 3.013 162 K HA 0.267 4.587 4.320 -0.000 0.000 0.321 162 K C 1.207 177.783 176.600 -0.039 0.000 1.004 162 K CA 0.687 56.949 56.287 -0.042 0.000 1.441 162 K CB -0.175 32.306 32.500 -0.032 0.000 1.653 162 K HN 0.721 nan 8.250 nan 0.000 0.661 163 K N 0.957 121.340 120.400 -0.029 0.000 2.332 163 K HA 0.030 4.350 4.320 -0.000 0.000 0.246 163 K C 0.655 177.240 176.600 -0.025 0.000 1.066 163 K CA 0.707 56.979 56.287 -0.025 0.000 0.898 163 K CB -0.649 31.841 32.500 -0.017 0.000 1.192 163 K HN 0.805 nan 8.250 nan 0.000 0.509 164 D N -1.578 118.809 120.400 -0.021 0.000 2.394 164 D HA -0.153 4.487 4.640 -0.000 0.000 0.169 164 D C -0.241 176.044 176.300 -0.024 0.000 1.214 164 D CA 2.231 56.219 54.000 -0.020 0.000 1.131 164 D CB -0.750 40.039 40.800 -0.017 0.000 1.157 164 D HN 0.681 nan 8.370 nan 0.000 0.455 165 E N 1.326 121.507 120.200 -0.031 0.000 2.400 165 E HA 0.263 4.613 4.350 -0.000 0.000 0.232 165 E C -2.142 174.429 176.600 -0.048 0.000 0.988 165 E CA -1.482 54.895 56.400 -0.038 0.000 0.823 165 E CB 1.119 30.794 29.700 -0.042 0.000 1.246 165 E HN 0.361 nan 8.360 nan 0.000 0.441 166 P HA -0.093 nan 4.420 nan 0.000 0.270 166 P C -0.261 176.994 177.300 -0.075 0.000 1.216 166 P CA 0.083 63.154 63.100 -0.048 0.000 0.788 166 P CB 0.535 32.215 31.700 -0.035 0.000 0.883 167 S N 0.588 116.236 115.700 -0.086 0.000 2.448 167 S HA 0.183 4.653 4.470 -0.000 0.000 0.320 167 S C 1.010 175.538 174.600 -0.120 0.000 1.071 167 S CA -0.788 57.328 58.200 -0.141 0.000 1.113 167 S CB 0.553 63.673 63.200 -0.132 0.000 0.972 167 S HN 0.340 nan 8.310 nan 0.000 0.465 168 L N 3.208 124.346 121.223 -0.141 0.000 2.021 168 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 168 L C 0.272 177.183 176.870 0.068 0.000 1.074 168 L CA 1.791 56.612 54.840 -0.032 0.000 0.760 168 L CB -0.463 41.594 42.059 -0.002 0.000 0.889 168 L HN 0.912 nan 8.230 nan 0.000 0.433 169 Y N -4.584 115.695 120.300 -0.035 0.000 2.553 169 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 169 Y C 0.218 176.092 175.900 -0.044 0.000 1.019 169 Y CA -1.496 56.572 58.100 -0.052 0.000 1.032 169 Y CB 0.035 38.459 38.460 -0.059 0.000 1.284 169 Y HN -0.316 nan 8.280 nan 0.000 0.466 170 T N 1.916 116.524 114.554 0.090 0.000 2.698 170 T HA 0.501 4.850 4.350 -0.000 0.000 0.295 170 T C -0.366 174.425 174.700 0.152 0.000 1.007 170 T CA 0.409 62.546 62.100 0.061 0.000 0.980 170 T CB 0.467 69.336 68.868 0.002 0.000 1.036 170 T HN 1.124 nan 8.240 nan 0.000 0.526 171 S N -0.546 115.312 115.700 0.262 0.000 2.744 171 S HA 0.315 4.785 4.470 -0.000 0.000 0.310 171 S C -2.394 172.437 174.600 0.386 0.000 0.896 171 S CA -1.075 57.322 58.200 0.328 0.000 0.807 171 S CB -0.214 63.133 63.200 0.245 0.000 1.007 171 S HN 0.620 nan 8.310 nan 0.000 0.483 172 W N 1.580 123.002 121.300 0.202 0.000 2.864 172 W HA 0.686 5.346 4.660 -0.000 0.000 0.343 172 W C -0.341 176.214 176.519 0.060 0.000 1.109 172 W CA -0.421 56.997 57.345 0.122 0.000 1.192 172 W CB 2.288 31.814 29.460 0.111 0.000 1.426 172 W HN 0.689 nan 8.180 nan 0.000 0.529 173 T N 3.963 118.644 114.554 0.211 0.000 2.756 173 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 173 T C -0.355 174.418 174.700 0.122 0.000 0.985 173 T CA -0.533 61.647 62.100 0.134 0.000 0.955 173 T CB 0.117 69.028 68.868 0.073 0.000 0.930 173 T HN 0.047 nan 8.240 nan 0.000 0.451 174 L N 3.337 124.603 121.223 0.071 0.000 2.325 174 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 174 L C 0.324 177.292 176.870 0.163 0.000 1.023 174 L CA -0.701 54.151 54.840 0.019 0.000 0.811 174 L CB 1.561 43.519 42.059 -0.169 0.000 1.249 174 L HN 0.741 nan 8.230 nan 0.000 0.431 175 S N 1.383 117.245 115.700 0.269 0.000 2.550 175 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 175 S C -1.273 173.569 174.600 0.404 0.000 1.145 175 S CA -0.748 57.620 58.200 0.279 0.000 0.852 175 S CB 2.318 65.629 63.200 0.185 0.000 1.119 175 S HN 0.377 nan 8.310 nan 0.000 0.465 176 F N 1.175 121.220 119.950 0.159 0.000 2.561 176 F HA 0.666 5.193 4.527 -0.000 0.000 0.313 176 F C -0.669 175.199 175.800 0.113 0.000 1.126 176 F CA -0.210 57.868 58.000 0.130 0.000 0.918 176 F CB 2.250 41.327 39.000 0.128 0.000 1.199 176 F HN 0.732 nan 8.300 nan 0.000 0.444 177 T N 5.162 119.393 114.554 -0.538 0.000 2.794 177 T HA 0.847 5.197 4.350 -0.000 0.000 0.280 177 T C -0.544 173.770 174.700 -0.643 0.000 0.987 177 T CA -0.375 61.478 62.100 -0.411 0.000 0.993 177 T CB 1.147 69.868 68.868 -0.246 0.000 0.939 177 T HN 0.785 nan 8.240 nan 0.000 0.449 178 A N 4.459 127.121 122.820 -0.263 0.000 2.527 178 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 178 A C -2.134 175.491 177.584 0.069 0.000 1.117 178 A CA -1.870 50.091 52.037 -0.127 0.000 0.723 178 A CB 0.889 19.899 19.000 0.017 0.000 1.313 178 A HN 0.475 nan 8.150 nan 0.000 0.411 179 P HA -0.131 nan 4.420 nan 0.000 0.217 179 P C 0.740 178.255 177.300 0.358 0.000 1.162 179 P CA 2.468 65.663 63.100 0.157 0.000 0.901 179 P CB -0.107 31.656 31.700 0.105 0.000 0.793 180 T N -5.234 109.486 114.554 0.277 0.000 2.950 180 T HA 0.402 4.751 4.350 -0.000 0.000 0.288 180 T C 1.113 175.846 174.700 0.055 0.000 1.035 180 T CA -0.427 61.776 62.100 0.171 0.000 1.028 180 T CB 1.635 70.539 68.868 0.059 0.000 1.109 180 T HN -0.154 nan 8.240 nan 0.000 0.514 181 S N -0.125 115.373 115.700 -0.337 0.000 2.343 181 S HA -0.160 4.310 4.470 -0.000 0.000 0.219 181 S C 1.793 176.355 174.600 -0.064 0.000 1.033 181 S CA 1.586 59.616 58.200 -0.284 0.000 1.014 181 S CB -0.679 62.188 63.200 -0.555 0.000 0.915 181 S HN 0.758 nan 8.310 nan 0.000 0.435 182 E N 0.524 120.689 120.200 -0.057 0.000 2.065 182 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 182 E C 2.222 178.881 176.600 0.098 0.000 1.016 182 E CA 1.579 57.993 56.400 0.023 0.000 0.818 182 E CB -0.308 29.420 29.700 0.048 0.000 0.749 182 E HN 0.665 nan 8.360 nan 0.000 0.453 183 E N 0.074 120.380 120.200 0.176 0.000 2.058 183 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 183 E C 2.029 178.797 176.600 0.280 0.000 0.997 183 E CA 1.085 57.660 56.400 0.291 0.000 0.801 183 E CB -0.090 29.801 29.700 0.318 0.000 0.746 183 E HN 0.226 nan 8.360 nan 0.000 0.450 184 A N 0.791 123.770 122.820 0.265 0.000 1.972 184 A HA -0.247 4.072 4.320 -0.000 0.000 0.219 184 A C 2.070 179.828 177.584 0.290 0.000 1.169 184 A CA 1.750 54.000 52.037 0.355 0.000 0.635 184 A CB -0.488 18.646 19.000 0.223 0.000 0.810 184 A HN 0.392 nan 8.150 nan 0.000 0.446 185 Q N -0.993 118.898 119.800 0.152 0.000 2.163 185 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 185 Q C 1.824 177.849 176.000 0.042 0.000 0.954 185 Q CA 1.598 57.456 55.803 0.093 0.000 0.851 185 Q CB -0.073 28.690 28.738 0.042 0.000 0.928 185 Q HN 0.604 nan 8.270 nan 0.000 0.459 186 T N 0.117 114.651 114.554 -0.033 0.000 2.867 186 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 186 T C 1.746 176.371 174.700 -0.126 0.000 1.057 186 T CA 1.170 63.167 62.100 -0.172 0.000 1.136 186 T CB 0.038 68.604 68.868 -0.503 0.000 0.874 186 T HN 0.088 nan 8.240 nan 0.000 0.466 187 V N 0.890 120.780 119.914 -0.039 0.000 2.788 187 V HA 0.068 4.188 4.120 -0.000 0.000 0.251 187 V C 2.193 178.257 176.094 -0.050 0.000 1.068 187 V CA 0.653 62.931 62.300 -0.037 0.000 1.090 187 V CB -0.404 31.349 31.823 -0.117 0.000 0.710 187 V HN 0.281 nan 8.190 nan 0.000 0.467 188 L N -0.086 121.177 121.223 0.067 0.000 2.068 188 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 188 L C 2.520 179.479 176.870 0.149 0.000 1.076 188 L CA 1.875 56.805 54.840 0.149 0.000 0.753 188 L CB -0.593 41.607 42.059 0.236 0.000 0.910 188 L HN 0.219 nan 8.230 nan 0.000 0.439 189 S N -0.146 115.621 115.700 0.112 0.000 2.353 189 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 189 S C 1.924 176.573 174.600 0.082 0.000 1.035 189 S CA 1.241 59.514 58.200 0.121 0.000 1.025 189 S CB -1.123 62.128 63.200 0.085 0.000 0.902 189 S HN 0.678 nan 8.310 nan 0.000 0.440 190 G N 0.371 109.198 108.800 0.046 0.000 2.491 190 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 190 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 190 G C 1.321 176.038 174.900 -0.305 0.000 1.180 190 G CA 1.297 46.419 45.100 0.038 0.000 0.774 190 G HN 0.524 nan 8.290 nan 0.000 0.562 191 Y N 1.305 121.200 120.300 -0.675 0.000 2.181 191 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 191 Y C 2.634 178.345 175.900 -0.315 0.000 1.146 191 Y CA 0.968 58.482 58.100 -0.975 0.000 1.164 191 Y CB -0.365 37.681 38.460 -0.690 0.000 0.982 191 Y HN 0.213 nan 8.280 nan 0.000 0.515 192 I N 0.044 120.566 120.570 -0.081 0.000 2.127 192 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 192 I C 2.039 178.234 176.117 0.131 0.000 1.075 192 I CA 1.888 63.258 61.300 0.118 0.000 1.334 192 I CB -0.444 37.753 38.000 0.328 0.000 1.040 192 I HN 0.146 nan 8.210 nan 0.000 0.405 193 D N -0.254 120.209 120.400 0.106 0.000 2.182 193 D HA -0.241 4.398 4.640 -0.000 0.000 0.201 193 D C 1.834 178.156 176.300 0.036 0.000 0.986 193 D CA 1.315 55.370 54.000 0.091 0.000 0.847 193 D CB -0.383 40.469 40.800 0.087 0.000 0.942 193 D HN 0.428 nan 8.370 nan 0.000 0.467 194 Y N 1.472 121.666 120.300 -0.177 0.000 2.089 194 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 194 Y C 2.162 177.946 175.900 -0.194 0.000 1.139 194 Y CA 1.317 59.309 58.100 -0.180 0.000 1.123 194 Y CB -0.244 38.041 38.460 -0.293 0.000 0.980 194 Y HN -0.177 nan 8.280 nan 0.000 0.493 195 I N 0.130 120.535 120.570 -0.275 0.000 2.208 195 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 195 I C 2.765 178.796 176.117 -0.143 0.000 1.097 195 I CA 1.945 63.027 61.300 -0.364 0.000 1.363 195 I CB -1.797 35.856 38.000 -0.579 0.000 1.051 195 I HN 0.413 nan 8.210 nan 0.000 0.413 196 S N 1.105 116.844 115.700 0.065 0.000 2.359 196 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 196 S C 2.283 176.813 174.600 -0.117 0.000 1.035 196 S CA 1.646 59.915 58.200 0.115 0.000 1.018 196 S CB -0.236 63.042 63.200 0.130 0.000 0.876 196 S HN 0.461 nan 8.310 nan 0.000 0.448 197 A N 1.215 123.938 122.820 -0.161 0.000 1.940 197 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 197 A C 2.135 179.590 177.584 -0.216 0.000 1.176 197 A CA 1.517 53.434 52.037 -0.200 0.000 0.631 197 A CB -0.786 18.113 19.000 -0.168 0.000 0.814 197 A HN 0.533 nan 8.150 nan 0.000 0.446 198 L N -0.555 120.511 121.223 -0.261 0.000 2.083 198 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 198 L C 2.594 179.385 176.870 -0.132 0.000 1.083 198 L CA 1.341 56.045 54.840 -0.227 0.000 0.752 198 L CB -0.859 41.019 42.059 -0.302 0.000 0.899 198 L HN 0.223 nan 8.230 nan 0.000 0.433 199 V N -1.537 118.314 119.914 -0.104 0.000 2.307 199 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 199 V C 2.470 178.533 176.094 -0.053 0.000 1.045 199 V CA 1.268 63.552 62.300 -0.027 0.000 1.024 199 V CB -0.319 31.541 31.823 0.062 0.000 0.651 199 V HN 0.198 nan 8.190 nan 0.000 0.449 200 V N 0.596 120.368 119.914 -0.237 0.000 2.255 200 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 200 V C 2.462 178.518 176.094 -0.065 0.000 1.051 200 V CA 2.653 64.757 62.300 -0.328 0.000 1.018 200 V CB -0.786 30.687 31.823 -0.582 0.000 0.641 200 V HN 0.670 nan 8.190 nan 0.000 0.445 201 K N 0.202 120.550 120.400 -0.086 0.000 2.032 201 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 201 K C 2.070 178.668 176.600 -0.002 0.000 1.048 201 K CA 2.203 58.464 56.287 -0.043 0.000 0.927 201 K CB -0.279 32.181 32.500 -0.067 0.000 0.712 201 K HN 0.543 nan 8.250 nan 0.000 0.441 202 E N 0.086 120.286 120.200 -0.000 0.000 2.106 202 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 202 E C 2.101 178.737 176.600 0.061 0.000 0.984 202 E CA 1.181 57.594 56.400 0.022 0.000 0.806 202 E CB 0.105 29.813 29.700 0.014 0.000 0.750 202 E HN 0.331 nan 8.360 nan 0.000 0.458 203 S N 0.777 116.544 115.700 0.110 0.000 2.383 203 S HA -0.116 4.353 4.470 -0.000 0.000 0.227 203 S C 1.940 176.616 174.600 0.127 0.000 1.026 203 S CA 0.639 58.936 58.200 0.162 0.000 0.981 203 S CB -0.056 63.336 63.200 0.320 0.000 0.818 203 S HN 0.105 nan 8.310 nan 0.000 0.472 204 I N 1.835 122.477 120.570 0.120 0.000 2.252 204 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 204 I C 2.398 178.545 176.117 0.050 0.000 1.102 204 I CA 1.148 62.492 61.300 0.074 0.000 1.385 204 I CB -0.446 37.587 38.000 0.054 0.000 1.064 204 I HN 0.288 nan 8.210 nan 0.000 0.414 205 E N 0.544 120.769 120.200 0.041 0.000 2.049 205 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 205 E C 1.993 178.611 176.600 0.031 0.000 1.007 205 E CA 1.890 58.306 56.400 0.027 0.000 0.809 205 E CB -0.161 29.550 29.700 0.019 0.000 0.749 205 E HN 0.592 nan 8.360 nan 0.000 0.450 206 N N -0.531 118.192 118.700 0.039 0.000 2.069 206 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 206 N C 1.913 177.442 175.510 0.032 0.000 1.031 206 N CA 1.303 54.373 53.050 0.033 0.000 0.852 206 N CB 0.027 38.537 38.487 0.039 0.000 1.018 206 N HN -0.011 nan 8.380 nan 0.000 0.423 207 V N 1.570 121.514 119.914 0.051 0.000 2.255 207 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 207 V C 2.205 178.325 176.094 0.043 0.000 1.051 207 V CA 1.655 63.993 62.300 0.063 0.000 1.018 207 V CB -0.495 31.402 31.823 0.125 0.000 0.641 207 V HN 0.299 nan 8.190 nan 0.000 0.445 208 R N 0.123 120.644 120.500 0.035 0.000 2.105 208 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 208 R C 2.169 178.480 176.300 0.018 0.000 1.135 208 R CA 1.746 57.859 56.100 0.022 0.000 0.967 208 R CB -0.525 29.785 30.300 0.016 0.000 0.861 208 R HN 0.521 nan 8.270 nan 0.000 0.442 209 N N 0.859 119.569 118.700 0.018 0.000 2.142 209 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 209 N C 1.452 176.968 175.510 0.010 0.000 1.023 209 N CA 1.253 54.311 53.050 0.013 0.000 0.852 209 N CB -0.091 38.403 38.487 0.012 0.000 0.998 209 N HN 0.188 nan 8.380 nan 0.000 0.424 210 K N 0.139 120.544 120.400 0.008 0.000 2.097 210 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 210 K C 1.774 178.377 176.600 0.005 0.000 1.049 210 K CA 0.575 56.861 56.287 -0.002 0.000 0.933 210 K CB -0.188 32.304 32.500 -0.012 0.000 0.717 210 K HN 0.046 nan 8.250 nan 0.000 0.442 211 L N 1.710 122.941 121.223 0.013 0.000 2.056 211 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 211 L C 2.136 179.017 176.870 0.018 0.000 1.078 211 L CA 1.821 56.670 54.840 0.016 0.000 0.749 211 L CB -0.507 41.562 42.059 0.017 0.000 0.901 211 L HN 0.179 nan 8.230 nan 0.000 0.433 212 E N -0.576 119.634 120.200 0.017 0.000 2.058 212 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 212 E C 2.130 178.749 176.600 0.032 0.000 0.997 212 E CA 1.802 58.214 56.400 0.020 0.000 0.801 212 E CB -0.044 29.666 29.700 0.017 0.000 0.746 212 E HN 0.462 nan 8.360 nan 0.000 0.450 213 I N 1.174 121.763 120.570 0.031 0.000 2.202 213 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 213 I C 2.419 178.582 176.117 0.077 0.000 1.091 213 I CA 1.216 62.544 61.300 0.046 0.000 1.368 213 I CB -1.230 36.780 38.000 0.017 0.000 1.058 213 I HN 0.110 nan 8.210 nan 0.000 0.410 214 K N 1.338 121.770 120.400 0.053 0.000 2.032 214 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 214 K C 2.019 178.688 176.600 0.115 0.000 1.048 214 K CA 2.235 58.569 56.287 0.078 0.000 0.927 214 K CB -0.702 31.820 32.500 0.037 0.000 0.712 214 K HN 0.278 nan 8.250 nan 0.000 0.441 215 T N 0.723 115.317 114.554 0.067 0.000 2.708 215 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 215 T C 1.765 176.498 174.700 0.054 0.000 1.037 215 T CA 1.533 63.661 62.100 0.047 0.000 1.146 215 T CB -0.305 68.577 68.868 0.022 0.000 0.865 215 T HN 0.441 nan 8.240 nan 0.000 0.435 216 Q N -0.205 119.635 119.800 0.066 0.000 2.077 216 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 216 Q C 2.102 178.147 176.000 0.075 0.000 0.989 216 Q CA 1.603 57.443 55.803 0.060 0.000 0.853 216 Q CB -0.315 28.465 28.738 0.069 0.000 0.907 216 Q HN 0.534 nan 8.270 nan 0.000 0.418 217 F N 1.441 121.387 119.950 -0.007 0.000 2.075 217 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 217 F C 2.171 177.967 175.800 -0.006 0.000 1.113 217 F CA 1.755 59.752 58.000 -0.006 0.000 1.218 217 F CB -0.140 38.857 39.000 -0.006 0.000 0.984 217 F HN 0.096 nan 8.300 nan 0.000 0.472 218 E N 0.648 120.861 120.200 0.023 0.000 2.077 218 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 218 E C 2.209 178.728 176.600 -0.135 0.000 0.989 218 E CA 1.323 57.676 56.400 -0.078 0.000 0.800 218 E CB -0.584 29.140 29.700 0.040 0.000 0.746 218 E HN 0.491 nan 8.360 nan 0.000 0.452 219 K N 1.136 121.488 120.400 -0.080 0.000 2.032 219 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 219 K C 2.000 178.538 176.600 -0.104 0.000 1.048 219 K CA 1.596 57.842 56.287 -0.069 0.000 0.927 219 K CB -0.000 32.478 32.500 -0.036 0.000 0.712 219 K HN 0.000 nan 8.250 nan 0.000 0.441 220 E N 0.214 120.330 120.200 -0.140 0.000 2.047 220 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 220 E C 2.067 178.537 176.600 -0.217 0.000 0.987 220 E CA 0.926 57.234 56.400 -0.154 0.000 0.799 220 E CB 0.190 29.813 29.700 -0.129 0.000 0.752 220 E HN 0.127 nan 8.360 nan 0.000 0.449 221 K N 0.543 120.717 120.400 -0.377 0.000 2.103 221 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 221 K C 2.161 178.647 176.600 -0.190 0.000 1.048 221 K CA 0.627 56.698 56.287 -0.361 0.000 0.930 221 K CB -0.337 31.820 32.500 -0.572 0.000 0.716 221 K HN 0.128 nan 8.250 nan 0.000 0.444 222 L N 0.933 122.066 121.223 -0.150 0.000 2.046 222 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 222 L C 2.185 179.014 176.870 -0.068 0.000 1.077 222 L CA 2.002 56.791 54.840 -0.084 0.000 0.747 222 L CB -0.829 41.193 42.059 -0.061 0.000 0.896 222 L HN 0.117 nan 8.230 nan 0.000 0.432 223 A N -1.189 121.587 122.820 -0.073 0.000 1.908 223 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 223 A C 2.332 179.886 177.584 -0.050 0.000 1.181 223 A CA 1.974 53.979 52.037 -0.053 0.000 0.627 223 A CB -0.700 18.269 19.000 -0.051 0.000 0.818 223 A HN 0.656 nan 8.150 nan 0.000 0.445 224 Q N -0.718 119.042 119.800 -0.067 0.000 2.046 224 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 224 Q C 1.405 177.378 176.000 -0.045 0.000 0.975 224 Q CA 1.699 57.468 55.803 -0.056 0.000 0.836 224 Q CB -0.162 28.530 28.738 -0.075 0.000 0.896 224 Q HN 0.606 nan 8.270 nan 0.000 0.428 225 D N 0.009 120.378 120.400 -0.051 0.000 2.123 225 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 225 D C 1.981 178.266 176.300 -0.025 0.000 0.992 225 D CA 1.084 55.063 54.000 -0.035 0.000 0.833 225 D CB -0.113 40.666 40.800 -0.036 0.000 0.954 225 D HN 0.245 nan 8.370 nan 0.000 0.455 226 R N 0.160 120.645 120.500 -0.026 0.000 2.083 226 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 226 R C 2.552 178.842 176.300 -0.016 0.000 1.137 226 R CA 0.790 56.879 56.100 -0.018 0.000 0.951 226 R CB -0.384 29.906 30.300 -0.018 0.000 0.851 226 R HN 0.244 nan 8.270 nan 0.000 0.434 227 I N 1.035 121.594 120.570 -0.019 0.000 2.315 227 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 227 I C 2.140 178.249 176.117 -0.013 0.000 1.117 227 I CA 1.339 62.630 61.300 -0.015 0.000 1.404 227 I CB -0.101 37.889 38.000 -0.016 0.000 1.071 227 I HN 0.096 nan 8.210 nan 0.000 0.419 228 K N 0.170 120.562 120.400 -0.015 0.000 2.147 228 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 228 K C 2.052 178.647 176.600 -0.008 0.000 1.049 228 K CA 1.364 57.645 56.287 -0.011 0.000 0.936 228 K CB -0.040 32.453 32.500 -0.012 0.000 0.722 228 K HN 0.322 nan 8.250 nan 0.000 0.446 229 M N -0.223 119.372 119.600 -0.009 0.000 2.357 229 M HA -0.051 4.429 4.480 -0.000 0.000 0.266 229 M C 2.089 178.385 176.300 -0.007 0.000 1.095 229 M CA 0.951 56.246 55.300 -0.007 0.000 1.156 229 M CB 0.014 32.609 32.600 -0.007 0.000 1.365 229 M HN -0.110 nan 8.290 nan 0.000 0.447 230 K N 1.268 121.664 120.400 -0.008 0.000 2.063 230 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 230 K C 1.542 178.138 176.600 -0.007 0.000 1.048 230 K CA 1.744 58.026 56.287 -0.008 0.000 0.928 230 K CB -0.133 32.362 32.500 -0.008 0.000 0.713 230 K HN 0.161 nan 8.250 nan 0.000 0.442 231 N N 0.447 119.143 118.700 -0.006 0.000 2.069 231 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 231 N C 1.729 177.237 175.510 -0.003 0.000 1.031 231 N CA 1.425 54.473 53.050 -0.004 0.000 0.852 231 N CB -0.489 37.996 38.487 -0.003 0.000 1.018 231 N HN 0.286 nan 8.380 nan 0.000 0.423 232 Q N 0.606 120.404 119.800 -0.003 0.000 2.124 232 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 232 Q C 1.893 177.891 176.000 -0.003 0.000 0.977 232 Q CA 0.908 56.710 55.803 -0.002 0.000 0.850 232 Q CB -0.490 28.246 28.738 -0.003 0.000 0.901 232 Q HN 0.373 nan 8.270 nan 0.000 0.429 233 L N 0.094 121.315 121.223 -0.005 0.000 2.156 233 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 233 L C 1.268 178.133 176.870 -0.008 0.000 1.095 233 L CA 1.906 56.742 54.840 -0.006 0.000 0.770 233 L CB -0.508 41.547 42.059 -0.007 0.000 0.914 233 L HN 0.117 nan 8.230 nan 0.000 0.439 234 D N 0.091 120.486 120.400 -0.008 0.000 2.117 234 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 234 D C 2.240 178.533 176.300 -0.012 0.000 0.982 234 D CA 1.415 55.408 54.000 -0.012 0.000 0.828 234 D CB -0.173 40.621 40.800 -0.011 0.000 0.967 234 D HN 0.475 nan 8.370 nan 0.000 0.464 235 A N 1.549 124.368 122.820 -0.002 0.000 1.917 235 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 235 A C 1.968 179.557 177.584 0.009 0.000 1.182 235 A CA 1.625 53.667 52.037 0.008 0.000 0.633 235 A CB -0.545 18.463 19.000 0.013 0.000 0.819 235 A HN 0.135 nan 8.150 nan 0.000 0.448 236 N N -0.083 118.619 118.700 0.003 0.000 2.188 236 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 236 N C 1.566 177.075 175.510 -0.002 0.000 1.018 236 N CA 1.365 54.419 53.050 0.007 0.000 0.858 236 N CB -0.482 38.007 38.487 0.003 0.000 0.989 236 N HN 0.578 nan 8.380 nan 0.000 0.426 237 I N 1.201 121.758 120.570 -0.020 0.000 2.179 237 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 237 I C 2.351 178.417 176.117 -0.085 0.000 1.088 237 I CA 1.001 62.276 61.300 -0.041 0.000 1.357 237 I CB -0.102 37.873 38.000 -0.042 0.000 1.051 237 I HN 0.073 nan 8.210 nan 0.000 0.409 238 Q N 0.226 119.965 119.800 -0.101 0.000 2.061 238 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 238 Q C 2.316 178.169 176.000 -0.245 0.000 0.984 238 Q CA 1.629 57.299 55.803 -0.220 0.000 0.846 238 Q CB -0.514 28.143 28.738 -0.134 0.000 0.902 238 Q HN 0.463 nan 8.270 nan 0.000 0.421 239 R N 0.044 120.551 120.500 0.013 0.000 2.096 239 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 239 R C 2.205 178.624 176.300 0.198 0.000 1.127 239 R CA 0.853 57.095 56.100 0.238 0.000 0.968 239 R CB -0.185 30.226 30.300 0.184 0.000 0.861 239 R HN 0.136 nan 8.270 nan 0.000 0.440 240 L N 1.341 122.599 121.223 0.057 0.000 2.156 240 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 240 L C 1.696 178.565 176.870 -0.001 0.000 1.095 240 L CA 1.622 56.488 54.840 0.044 0.000 0.770 240 L CB -0.792 41.273 42.059 0.009 0.000 0.914 240 L HN 0.195 nan 8.230 nan 0.000 0.439 241 N N -1.098 117.539 118.700 -0.105 0.000 2.104 241 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 241 N C 1.815 177.276 175.510 -0.081 0.000 1.024 241 N CA 1.535 54.491 53.050 -0.156 0.000 0.853 241 N CB -0.165 38.129 38.487 -0.323 0.000 1.008 241 N HN 0.341 nan 8.380 nan 0.000 0.424 242 Y N 1.290 121.558 120.300 -0.054 0.000 2.242 242 Y HA 0.045 4.595 4.550 -0.000 0.000 0.291 242 Y C 2.734 178.519 175.900 -0.191 0.000 1.137 242 Y CA 0.295 58.269 58.100 -0.210 0.000 1.181 242 Y CB -0.848 37.351 38.460 -0.436 0.000 0.989 242 Y HN -0.021 nan 8.280 nan 0.000 0.527 243 S N 0.148 115.935 115.700 0.145 0.000 2.387 243 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 243 S C 2.076 176.709 174.600 0.055 0.000 1.035 243 S CA 1.363 59.645 58.200 0.136 0.000 1.014 243 S CB -0.627 62.669 63.200 0.159 0.000 0.836 243 S HN 0.351 nan 8.310 nan 0.000 0.466 244 L N 1.980 123.225 121.223 0.037 0.000 2.056 244 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 244 L C 1.506 178.379 176.870 0.006 0.000 1.078 244 L CA 1.865 56.714 54.840 0.015 0.000 0.749 244 L CB -0.791 41.270 42.059 0.003 0.000 0.901 244 L HN 0.059 nan 8.230 nan 0.000 0.433 245 D N -0.278 120.127 120.400 0.008 0.000 2.117 245 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 245 D C 2.312 178.595 176.300 -0.029 0.000 0.982 245 D CA 1.823 55.819 54.000 -0.007 0.000 0.828 245 D CB -0.105 40.696 40.800 0.002 0.000 0.967 245 D HN 0.423 nan 8.370 nan 0.000 0.464 246 I N 1.220 121.762 120.570 -0.046 0.000 2.142 246 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 246 I C 2.519 178.628 176.117 -0.013 0.000 1.078 246 I CA 1.161 62.435 61.300 -0.043 0.000 1.343 246 I CB -0.323 37.647 38.000 -0.051 0.000 1.046 246 I HN -0.083 nan 8.210 nan 0.000 0.405 247 A N 1.015 123.835 122.820 0.000 0.000 1.908 247 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 247 A C 2.117 179.696 177.584 -0.008 0.000 1.181 247 A CA 2.127 54.164 52.037 -0.001 0.000 0.627 247 A CB -0.780 18.221 19.000 0.002 0.000 0.818 247 A HN 0.437 nan 8.150 nan 0.000 0.445 248 N N 0.310 119.005 118.700 -0.008 0.000 2.069 248 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 248 N C 1.932 177.436 175.510 -0.011 0.000 1.031 248 N CA 1.677 54.721 53.050 -0.009 0.000 0.852 248 N CB -0.609 37.873 38.487 -0.008 0.000 1.018 248 N HN 0.475 nan 8.380 nan 0.000 0.423 249 A N 0.733 123.544 122.820 -0.015 0.000 1.933 249 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 249 A C 2.164 179.740 177.584 -0.012 0.000 1.175 249 A CA 1.885 53.911 52.037 -0.017 0.000 0.628 249 A CB -0.623 18.362 19.000 -0.025 0.000 0.814 249 A HN 0.329 nan 8.150 nan 0.000 0.444 250 A N -1.903 120.911 122.820 -0.011 0.000 2.208 250 A HA 0.407 4.727 4.320 -0.000 0.000 0.209 250 A C 1.780 179.360 177.584 -0.007 0.000 1.161 250 A CA 1.198 53.230 52.037 -0.007 0.000 0.782 250 A CB -0.924 18.073 19.000 -0.004 0.000 0.816 250 A HN 1.922 nan 8.150 nan 0.000 0.477 251 G N -0.690 108.105 108.800 -0.008 0.000 2.147 251 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 251 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 251 G C 0.044 174.938 174.900 -0.011 0.000 1.005 251 G CA 0.291 45.386 45.100 -0.007 0.000 0.713 251 G HN 0.502 nan 8.290 nan 0.000 0.515 252 I N 0.571 121.131 120.570 -0.017 0.000 2.281 252 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 252 I C 1.413 177.512 176.117 -0.030 0.000 1.085 252 I CA -0.390 60.892 61.300 -0.029 0.000 1.257 252 I CB 0.856 38.835 38.000 -0.035 0.000 1.430 252 I HN 0.031 nan 8.210 nan 0.000 0.489 253 K N 4.524 124.907 120.400 -0.028 0.000 2.240 253 K HA 0.191 4.511 4.320 -0.000 0.000 0.202 253 K C 0.515 177.096 176.600 -0.031 0.000 1.053 253 K CA 0.431 56.705 56.287 -0.021 0.000 0.973 253 K CB 0.334 32.830 32.500 -0.008 0.000 0.924 253 K HN 0.410 nan 8.250 nan 0.000 0.477 254 K N 1.558 121.933 120.400 -0.042 0.000 2.090 254 K HA 0.235 4.555 4.320 -0.000 0.000 0.249 254 K C -2.598 173.896 176.600 -0.176 0.000 0.995 254 K CA -2.046 54.203 56.287 -0.063 0.000 0.914 254 K CB 0.515 33.014 32.500 -0.003 0.000 1.057 254 K HN -0.166 nan 8.250 nan 0.000 0.462 255 P HA -0.054 nan 4.420 nan 0.000 0.268 255 P C -0.632 176.271 177.300 -0.661 0.000 1.208 255 P CA -0.226 62.650 63.100 -0.375 0.000 0.777 255 P CB 0.423 31.921 31.700 -0.336 0.000 0.875 256 V N 3.575 123.236 119.914 -0.422 0.000 2.637 256 V HA 0.042 4.162 4.120 -0.000 0.000 0.296 256 V C 0.127 175.979 176.094 -0.403 0.000 1.046 256 V CA 0.709 62.803 62.300 -0.344 0.000 1.066 256 V CB -0.739 30.999 31.823 -0.142 0.000 0.968 256 V HN 0.431 nan 8.190 nan 0.000 0.483 265 D N 2.322 122.725 120.400 0.004 0.000 2.378 265 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 265 D C -0.784 175.523 176.300 0.011 0.000 1.180 265 D CA 0.624 54.628 54.000 0.008 0.000 0.895 265 D CB 0.487 41.291 40.800 0.005 0.000 1.192 265 D HN 0.242 nan 8.370 nan 0.000 0.438 266 D N 1.411 121.825 120.400 0.024 0.000 2.390 266 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 266 D C -1.591 174.707 176.300 -0.004 0.000 1.144 266 D CA -1.228 52.789 54.000 0.028 0.000 0.880 266 D CB 1.452 42.298 40.800 0.077 0.000 1.182 266 D HN 0.178 nan 8.370 nan 0.000 0.451 267 P HA -0.001 nan 4.420 nan 0.000 0.231 267 P C 0.324 177.541 177.300 -0.138 0.000 1.168 267 P CA 0.611 63.673 63.100 -0.063 0.000 0.779 267 P CB 0.640 32.308 31.700 -0.053 0.000 0.844 268 D N -0.889 119.380 120.400 -0.219 0.000 2.323 268 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 268 D C 0.077 175.886 176.300 -0.819 0.000 0.973 268 D CA 0.798 54.461 54.000 -0.563 0.000 0.890 268 D CB 0.137 40.498 40.800 -0.732 0.000 1.011 268 D HN 0.237 nan 8.370 nan 0.000 0.499 269 F N 1.066 121.032 119.950 0.026 0.000 2.646 269 F HA 0.220 4.747 4.527 -0.000 0.000 0.364 269 F C 0.257 176.070 175.800 0.022 0.000 1.137 269 F CA -0.845 57.178 58.000 0.038 0.000 1.085 269 F CB 1.711 40.745 39.000 0.056 0.000 1.331 269 F HN -0.338 nan 8.300 nan 0.000 0.472 270 S N 3.659 119.429 115.700 0.117 0.000 2.549 270 S HA 0.348 4.818 4.470 -0.000 0.000 0.286 270 S C 0.793 175.441 174.600 0.079 0.000 1.314 270 S CA -0.177 58.066 58.200 0.072 0.000 1.062 270 S CB 0.295 63.516 63.200 0.035 0.000 0.865 270 S HN 0.698 nan 8.310 nan 0.000 0.498 271 I N 1.778 122.378 120.570 0.050 0.000 4.390 271 I HA 0.219 4.389 4.170 -0.000 0.000 0.334 271 I C 1.199 177.313 176.117 -0.004 0.000 1.379 271 I CA -0.044 61.274 61.300 0.031 0.000 1.197 271 I CB -0.116 37.905 38.000 0.036 0.000 1.396 271 I HN 0.577 nan 8.210 nan 0.000 0.511 272 S N 1.413 117.107 115.700 -0.011 0.000 2.447 272 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 272 S C 1.844 176.404 174.600 -0.066 0.000 1.006 272 S CA 0.864 59.040 58.200 -0.041 0.000 0.957 272 S CB -0.477 62.705 63.200 -0.031 0.000 0.773 272 S HN 0.493 nan 8.310 nan 0.000 0.507 273 L N 2.331 123.530 121.223 -0.041 0.000 2.191 273 L HA 0.225 4.565 4.340 -0.000 0.000 0.212 273 L C 1.159 177.993 176.870 -0.060 0.000 1.103 273 L CA 1.504 56.318 54.840 -0.045 0.000 0.769 273 L CB -1.492 40.556 42.059 -0.018 0.000 0.908 273 L HN 0.723 nan 8.230 nan 0.000 0.438 274 G N -3.236 105.533 108.800 -0.052 0.000 2.705 274 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 274 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 274 G C 0.628 175.512 174.900 -0.025 0.000 1.285 274 G CA -0.149 44.921 45.100 -0.050 0.000 0.800 274 G HN 0.652 nan 8.290 nan 0.000 0.611 275 A N 0.292 123.101 122.820 -0.019 0.000 1.908 275 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 275 A C 2.108 179.687 177.584 -0.008 0.000 1.181 275 A CA 2.597 54.628 52.037 -0.010 0.000 0.627 275 A CB -0.458 18.537 19.000 -0.008 0.000 0.818 275 A HN 0.817 nan 8.150 nan 0.000 0.445 276 D N -0.354 120.040 120.400 -0.009 0.000 2.123 276 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 276 D C 2.023 178.321 176.300 -0.004 0.000 0.992 276 D CA 1.615 55.612 54.000 -0.004 0.000 0.833 276 D CB -0.700 40.099 40.800 -0.001 0.000 0.954 276 D HN 0.462 nan 8.370 nan 0.000 0.455 277 G N 0.345 109.141 108.800 -0.008 0.000 2.408 277 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 277 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 277 G C 1.819 176.717 174.900 -0.003 0.000 1.156 277 G CA 0.076 45.173 45.100 -0.005 0.000 0.793 277 G HN 0.241 nan 8.290 nan 0.000 0.535 278 I N 0.431 120.998 120.570 -0.004 0.000 2.179 278 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 278 I C 2.681 178.797 176.117 -0.002 0.000 1.088 278 I CA 1.216 62.516 61.300 0.001 0.000 1.357 278 I CB -0.241 37.763 38.000 0.005 0.000 1.051 278 I HN 0.204 nan 8.210 nan 0.000 0.409 279 E N 0.455 120.653 120.200 -0.004 0.000 2.065 279 E HA -0.322 4.028 4.350 -0.000 0.000 0.201 279 E C 2.268 178.865 176.600 -0.005 0.000 1.016 279 E CA 1.633 58.030 56.400 -0.005 0.000 0.818 279 E CB -0.049 29.648 29.700 -0.005 0.000 0.749 279 E HN 0.156 nan 8.360 nan 0.000 0.453 280 R N 1.121 121.619 120.500 -0.003 0.000 2.081 280 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 280 R C 2.009 178.307 176.300 -0.003 0.000 1.131 280 R CA 1.660 57.759 56.100 -0.002 0.000 0.960 280 R CB -0.199 30.101 30.300 0.000 0.000 0.856 280 R HN -0.016 nan 8.270 nan 0.000 0.436 281 K N -0.355 120.044 120.400 -0.002 0.000 2.152 281 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 281 K C 1.787 178.385 176.600 -0.004 0.000 1.048 281 K CA 1.400 57.686 56.287 -0.001 0.000 0.933 281 K CB -0.189 32.312 32.500 0.001 0.000 0.721 281 K HN 0.138 nan 8.250 nan 0.000 0.447 282 L N 1.772 122.991 121.223 -0.007 0.000 2.044 282 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 282 L C 1.651 178.513 176.870 -0.014 0.000 1.075 282 L CA 1.747 56.580 54.840 -0.013 0.000 0.747 282 L CB -0.330 41.719 42.059 -0.017 0.000 0.903 282 L HN 0.175 nan 8.230 nan 0.000 0.435 283 E N -0.284 119.909 120.200 -0.011 0.000 2.085 283 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 283 E C 2.265 178.860 176.600 -0.009 0.000 0.994 283 E CA 1.747 58.141 56.400 -0.010 0.000 0.801 283 E CB -0.330 29.366 29.700 -0.008 0.000 0.743 283 E HN 0.543 nan 8.360 nan 0.000 0.453 284 I N 1.520 122.086 120.570 -0.007 0.000 2.163 284 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 284 I C 2.342 178.455 176.117 -0.007 0.000 1.085 284 I CA 1.367 62.664 61.300 -0.006 0.000 1.347 284 I CB -0.311 37.687 38.000 -0.004 0.000 1.044 284 I HN 0.112 nan 8.210 nan 0.000 0.408 285 E N 0.718 120.913 120.200 -0.008 0.000 2.152 285 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 285 E C 2.043 178.636 176.600 -0.012 0.000 0.983 285 E CA 0.830 57.224 56.400 -0.009 0.000 0.818 285 E CB -0.046 29.648 29.700 -0.009 0.000 0.758 285 E HN 0.475 nan 8.360 nan 0.000 0.467 286 K N 0.367 120.758 120.400 -0.014 0.000 2.288 286 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 286 K C 1.661 178.254 176.600 -0.012 0.000 1.048 286 K CA 0.706 56.984 56.287 -0.016 0.000 0.956 286 K CB 0.198 32.687 32.500 -0.019 0.000 0.746 286 K HN -0.023 nan 8.250 nan 0.000 0.461 287 A N 0.980 123.794 122.820 -0.010 0.000 2.307 287 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 287 A C 0.405 177.984 177.584 -0.007 0.000 1.228 287 A CA -0.142 51.890 52.037 -0.008 0.000 0.857 287 A CB 0.318 19.314 19.000 -0.007 0.000 0.897 287 A HN -0.036 nan 8.150 nan 0.000 0.495 288 V N 0.317 120.226 119.914 -0.008 0.000 2.461 288 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 288 V C 1.150 177.240 176.094 -0.007 0.000 1.047 288 V CA 0.567 62.863 62.300 -0.007 0.000 0.955 288 V CB 1.180 32.999 31.823 -0.007 0.000 0.988 288 V HN 0.540 nan 8.190 nan 0.000 0.471 289 T N 2.050 116.601 114.554 -0.006 0.000 3.286 289 T HA 0.081 4.430 4.350 -0.000 0.000 0.237 289 T C 0.348 175.045 174.700 -0.005 0.000 0.969 289 T CA 0.114 62.210 62.100 -0.006 0.000 1.298 289 T CB 0.121 68.986 68.868 -0.005 0.000 1.053 289 T HN 0.694 nan 8.240 nan 0.000 0.402 290 D N 2.690 123.087 120.400 -0.004 0.000 2.316 290 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 290 D C 1.510 177.807 176.300 -0.004 0.000 1.171 290 D CA -0.357 53.641 54.000 -0.004 0.000 0.856 290 D CB 1.560 42.359 40.800 -0.002 0.000 1.090 290 D HN 0.149 nan 8.370 nan 0.000 0.476 291 V N 2.760 122.671 119.914 -0.005 0.000 2.867 291 V HA -0.071 4.049 4.120 -0.000 0.000 0.260 291 V C 1.855 177.947 176.094 -0.003 0.000 1.099 291 V CA 1.552 63.849 62.300 -0.004 0.000 1.122 291 V CB -1.001 30.819 31.823 -0.006 0.000 0.708 291 V HN 0.512 nan 8.190 nan 0.000 0.490 292 A N -0.005 122.814 122.820 -0.002 0.000 2.119 292 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 292 A C 2.222 179.806 177.584 -0.001 0.000 1.153 292 A CA 1.173 53.210 52.037 0.000 0.000 0.692 292 A CB -0.489 18.513 19.000 0.003 0.000 0.799 292 A HN 0.660 nan 8.150 nan 0.000 0.458 293 E N 0.122 120.321 120.200 -0.002 0.000 2.070 293 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 293 E C 1.154 177.752 176.600 -0.004 0.000 1.004 293 E CA 1.398 57.796 56.400 -0.003 0.000 0.805 293 E CB -0.131 29.567 29.700 -0.004 0.000 0.744 293 E HN 0.660 nan 8.360 nan 0.000 0.451 294 L N 0.347 121.568 121.223 -0.003 0.000 2.667 294 L HA 0.192 4.532 4.340 -0.000 0.000 0.232 294 L C 0.561 177.430 176.870 -0.002 0.000 1.138 294 L CA -0.325 54.513 54.840 -0.003 0.000 0.921 294 L CB 0.251 42.309 42.059 -0.003 0.000 1.180 294 L HN -0.048 nan 8.230 nan 0.000 0.487 295 N N 0.450 119.149 118.700 -0.001 0.000 2.569 295 N HA 0.220 4.960 4.740 -0.000 0.000 0.254 295 N C 0.871 176.382 175.510 0.002 0.000 1.004 295 N CA -0.138 52.913 53.050 0.000 0.000 0.904 295 N CB 1.925 40.413 38.487 0.001 0.000 1.165 295 N HN 0.053 nan 8.380 nan 0.000 0.513 296 G N 1.955 110.756 108.800 0.001 0.000 2.443 296 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 296 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 296 G C 1.053 175.958 174.900 0.009 0.000 1.131 296 G CA 0.528 45.628 45.100 0.001 0.000 0.775 296 G HN 0.621 nan 8.290 nan 0.000 0.547 297 E N -0.628 119.579 120.200 0.012 0.000 2.150 297 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 297 E C 2.295 178.908 176.600 0.022 0.000 0.985 297 E CA 0.302 56.713 56.400 0.019 0.000 0.814 297 E CB -0.035 29.674 29.700 0.015 0.000 0.752 297 E HN 0.268 nan 8.360 nan 0.000 0.466 298 L N 0.522 121.754 121.223 0.015 0.000 2.131 298 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 298 L C 2.046 178.931 176.870 0.026 0.000 1.087 298 L CA 1.443 56.292 54.840 0.015 0.000 0.767 298 L CB -0.279 41.784 42.059 0.007 0.000 0.917 298 L HN -0.020 nan 8.230 nan 0.000 0.441 299 R N -0.553 119.961 120.500 0.023 0.000 2.091 299 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 299 R C 1.729 178.068 176.300 0.065 0.000 1.136 299 R CA 1.444 57.562 56.100 0.030 0.000 0.959 299 R CB -0.459 29.845 30.300 0.007 0.000 0.856 299 R HN 0.403 nan 8.270 nan 0.000 0.437 300 N N 0.366 119.105 118.700 0.065 0.000 2.409 300 N HA -0.043 4.696 4.740 -0.000 0.000 0.179 300 N C 1.529 177.122 175.510 0.139 0.000 1.032 300 N CA 0.763 53.885 53.050 0.119 0.000 0.898 300 N CB 0.003 38.540 38.487 0.082 0.000 0.971 300 N HN 0.222 nan 8.380 nan 0.000 0.441 301 R N 0.186 120.734 120.500 0.080 0.000 2.119 301 R HA -0.023 4.317 4.340 -0.000 0.000 0.222 301 R C 1.894 178.223 176.300 0.050 0.000 1.088 301 R CA 0.640 56.772 56.100 0.054 0.000 0.984 301 R CB 0.003 30.317 30.300 0.025 0.000 0.884 301 R HN 0.160 nan 8.270 nan 0.000 0.447 302 Q N 0.365 120.205 119.800 0.065 0.000 2.046 302 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 302 Q C 1.775 177.833 176.000 0.096 0.000 0.975 302 Q CA 1.610 57.449 55.803 0.060 0.000 0.836 302 Q CB -0.505 28.268 28.738 0.059 0.000 0.896 302 Q HN 0.322 nan 8.270 nan 0.000 0.428 303 Y N 0.228 120.527 120.300 -0.001 0.000 2.151 303 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 303 Y C 1.862 177.764 175.900 0.004 0.000 1.166 303 Y CA 1.794 59.895 58.100 0.002 0.000 1.163 303 Y CB -0.661 37.800 38.460 0.002 0.000 0.974 303 Y HN 0.314 nan 8.280 nan 0.000 0.511 304 L N -0.540 120.629 121.223 -0.090 0.000 2.012 304 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 304 L C 2.357 179.137 176.870 -0.150 0.000 1.073 304 L CA 1.852 56.585 54.840 -0.177 0.000 0.748 304 L CB -1.061 40.975 42.059 -0.039 0.000 0.891 304 L HN 0.135 nan 8.230 nan 0.000 0.431 305 V N -0.238 119.632 119.914 -0.073 0.000 2.407 305 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 305 V C 2.480 178.533 176.094 -0.067 0.000 1.055 305 V CA 1.984 64.252 62.300 -0.053 0.000 1.049 305 V CB -0.695 31.111 31.823 -0.028 0.000 0.662 305 V HN 0.517 nan 8.190 nan 0.000 0.455 306 E N -0.442 119.713 120.200 -0.075 0.000 2.058 306 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 306 E C 2.411 178.942 176.600 -0.115 0.000 0.997 306 E CA 1.339 57.699 56.400 -0.066 0.000 0.801 306 E CB -0.193 29.497 29.700 -0.017 0.000 0.746 306 E HN 0.528 nan 8.360 nan 0.000 0.450 307 Q N 0.385 120.046 119.800 -0.232 0.000 2.084 307 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 307 Q C 2.415 178.340 176.000 -0.126 0.000 0.978 307 Q CA 1.059 56.727 55.803 -0.226 0.000 0.844 307 Q CB -0.280 28.226 28.738 -0.388 0.000 0.898 307 Q HN 0.361 nan 8.270 nan 0.000 0.426 308 L N 0.024 121.184 121.223 -0.105 0.000 2.046 308 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 308 L C 2.374 179.221 176.870 -0.039 0.000 1.077 308 L CA 1.376 56.183 54.840 -0.056 0.000 0.747 308 L CB -0.637 41.402 42.059 -0.034 0.000 0.896 308 L HN 0.163 nan 8.230 nan 0.000 0.432 309 T N -0.677 113.853 114.554 -0.041 0.000 2.867 309 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 309 T C 1.767 176.452 174.700 -0.025 0.000 1.057 309 T CA 1.136 63.221 62.100 -0.026 0.000 1.136 309 T CB -0.033 68.821 68.868 -0.023 0.000 0.874 309 T HN 0.283 nan 8.240 nan 0.000 0.466 310 K N 0.712 121.091 120.400 -0.034 0.000 2.426 310 K HA 0.347 4.667 4.320 -0.000 0.000 0.193 310 K C 0.762 177.347 176.600 -0.026 0.000 1.028 310 K CA -0.204 56.067 56.287 -0.027 0.000 1.047 310 K CB 0.345 32.827 32.500 -0.029 0.000 0.821 310 K HN 0.211 nan 8.250 nan 0.000 0.513 311 A N 2.630 125.432 122.820 -0.030 0.000 2.354 311 A HA 0.299 4.619 4.320 -0.000 0.000 0.269 311 A C -0.189 177.384 177.584 -0.018 0.000 1.109 311 A CA -0.454 51.568 52.037 -0.025 0.000 0.800 311 A CB 0.071 19.055 19.000 -0.027 0.000 1.045 311 A HN 0.465 nan 8.150 nan 0.000 0.489 312 N N -0.216 118.473 118.700 -0.018 0.000 2.416 312 N HA 0.615 5.355 4.740 -0.000 0.000 0.276 312 N C -1.493 174.005 175.510 -0.021 0.000 1.261 312 N CA -0.775 52.265 53.050 -0.016 0.000 0.790 312 N CB 1.204 39.682 38.487 -0.015 0.000 1.554 312 N HN 0.372 nan 8.380 nan 0.000 0.481 313 I N 1.448 122.007 120.570 -0.019 0.000 2.312 313 I HA 0.285 4.454 4.170 -0.000 0.000 0.290 313 I C -0.338 175.757 176.117 -0.037 0.000 1.008 313 I CA -0.849 60.433 61.300 -0.030 0.000 1.226 313 I CB 0.778 38.769 38.000 -0.015 0.000 1.371 313 I HN 0.488 nan 8.210 nan 0.000 0.468 314 N N 5.338 124.006 118.700 -0.053 0.000 2.482 314 N HA 0.063 4.803 4.740 -0.000 0.000 0.260 314 N C -0.407 175.074 175.510 -0.048 0.000 1.236 314 N CA -0.245 52.775 53.050 -0.049 0.000 0.938 314 N CB 0.730 39.183 38.487 -0.056 0.000 1.128 314 N HN 0.462 nan 8.380 nan 0.000 0.448 315 D N 1.055 121.433 120.400 -0.036 0.000 2.356 315 D HA 0.020 4.659 4.640 -0.000 0.000 0.272 315 D C -0.176 176.101 176.300 -0.038 0.000 1.337 315 D CA 0.440 54.421 54.000 -0.031 0.000 0.970 315 D CB 0.487 41.270 40.800 -0.028 0.000 1.092 315 D HN 0.047 nan 8.370 nan 0.000 0.516 316 V N 3.659 123.552 119.914 -0.035 0.000 2.547 316 V HA 0.205 4.325 4.120 -0.000 0.000 0.299 316 V C 0.578 176.693 176.094 0.035 0.000 1.040 316 V CA -0.859 61.416 62.300 -0.041 0.000 0.913 316 V CB 2.107 33.858 31.823 -0.121 0.000 0.992 316 V HN 0.431 nan 8.190 nan 0.000 0.449 317 N N 3.200 121.908 118.700 0.013 0.000 2.362 317 N HA 0.669 5.409 4.740 -0.000 0.000 0.298 317 N C -1.312 174.239 175.510 0.067 0.000 1.048 317 N CA -0.183 52.861 53.050 -0.011 0.000 0.858 317 N CB 2.133 40.581 38.487 -0.065 0.000 1.218 317 N HN 0.623 nan 8.380 nan 0.000 0.488 318 F N -1.199 118.630 119.950 -0.202 0.000 2.711 318 F HA 0.517 5.044 4.527 -0.000 0.000 0.313 318 F C -0.942 174.743 175.800 -0.192 0.000 1.141 318 F CA -0.931 56.937 58.000 -0.220 0.000 0.941 318 F CB 0.993 39.763 39.000 -0.384 0.000 1.349 318 F HN 0.026 nan 8.300 nan 0.000 0.464 319 T N 1.669 116.140 114.554 -0.138 0.000 2.794 319 T HA 0.395 4.744 4.350 -0.000 0.000 0.280 319 T C -2.404 172.206 174.700 -0.150 0.000 0.987 319 T CA -1.407 60.453 62.100 -0.401 0.000 0.993 319 T CB 1.581 70.065 68.868 -0.640 0.000 0.939 319 T HN 0.498 nan 8.240 nan 0.000 0.449 320 P HA 0.243 nan 4.420 nan 0.000 0.249 320 P C -0.683 176.659 177.300 0.069 0.000 1.544 320 P CA -0.135 63.058 63.100 0.154 0.000 0.932 320 P CB -0.628 31.181 31.700 0.182 0.000 1.524 321 F N -2.742 117.143 119.950 -0.109 0.000 2.773 321 F HA 0.755 5.282 4.527 0.000 0.000 0.314 321 F C -1.354 174.345 175.800 -0.168 0.000 1.160 321 F CA -1.968 55.965 58.000 -0.112 0.000 0.920 321 F CB 0.865 39.666 39.000 -0.332 0.000 1.323 321 F HN -0.416 nan 8.300 nan 0.000 0.457 322 K N 0.966 121.474 120.400 0.180 0.000 2.292 322 K HA 0.482 4.802 4.320 -0.000 0.000 0.257 322 K C -1.972 174.792 176.600 0.273 0.000 0.940 322 K CA -0.474 55.875 56.287 0.104 0.000 0.811 322 K CB 0.944 33.450 32.500 0.010 0.000 1.120 322 K HN 0.720 nan 8.250 nan 0.000 0.428 323 Y N 3.327 123.806 120.300 0.300 0.000 2.425 323 Y HA -0.003 4.547 4.550 -0.000 0.000 0.331 323 Y C 1.423 177.376 175.900 0.088 0.000 1.157 323 Y CA -0.219 57.998 58.100 0.195 0.000 1.372 323 Y CB 1.273 39.842 38.460 0.182 0.000 1.253 323 Y HN 0.624 nan 8.280 nan 0.000 0.536 324 Q N 1.933 121.886 119.800 0.256 0.000 2.287 324 Q HA 0.074 4.414 4.340 -0.000 0.000 0.201 324 Q C -0.553 175.511 176.000 0.107 0.000 0.946 324 Q CA 0.489 56.371 55.803 0.132 0.000 0.868 324 Q CB 0.448 29.252 28.738 0.108 0.000 0.967 324 Q HN 0.502 nan 8.270 nan 0.000 0.516 325 L N 1.697 122.982 121.223 0.104 0.000 2.343 325 L HA 0.317 4.656 4.340 -0.000 0.000 0.278 325 L C -0.472 176.302 176.870 -0.160 0.000 0.996 325 L CA -0.497 54.344 54.840 0.001 0.000 0.831 325 L CB 1.641 43.711 42.059 0.019 0.000 1.232 325 L HN 0.007 nan 8.230 nan 0.000 0.413 326 S N 4.601 120.062 115.700 -0.397 0.000 2.601 326 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 326 S C -2.557 171.780 174.600 -0.438 0.000 1.305 326 S CA -1.246 56.371 58.200 -0.971 0.000 1.022 326 S CB 0.508 63.179 63.200 -0.882 0.000 0.940 326 S HN 0.567 nan 8.310 nan 0.000 0.525 327 P HA 0.072 nan 4.420 nan 0.000 0.258 327 P C 0.145 177.412 177.300 -0.055 0.000 1.172 327 P CA 0.164 63.204 63.100 -0.099 0.000 0.762 327 P CB 0.116 31.808 31.700 -0.013 0.000 0.764 328 S N 3.612 119.306 115.700 -0.010 0.000 2.634 328 S HA 0.362 4.832 4.470 -0.000 0.000 0.261 328 S C -0.135 174.475 174.600 0.017 0.000 1.271 328 S CA -0.652 57.549 58.200 0.001 0.000 0.985 328 S CB 0.386 63.599 63.200 0.022 0.000 0.968 328 S HN 0.325 nan 8.310 nan 0.000 0.568 329 L N 2.369 123.596 121.223 0.007 0.000 2.324 329 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 329 L C -2.136 174.734 176.870 0.001 0.000 1.012 329 L CA -1.874 52.963 54.840 -0.005 0.000 0.859 329 L CB 0.494 42.537 42.059 -0.027 0.000 1.224 329 L HN 0.647 nan 8.230 nan 0.000 0.429 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.164 63.100 0.107 0.000 0.800 330 P CB 0.000 31.847 31.700 0.246 0.000 0.726