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 1lwu_1_F DATA FIRST_RESID 83 DATA SEQUENCE KTVQKILEEV RILEQIGVSH DAQIQELSEM WRVNQQFVTR LQQQLVDIRQ DATA SEQUENCE TCSRPCQDTT ANKISPITGK DcQQVVDNGG KDSGLYYIKP LKAKQPFLVF DATA SEQUENCE cEIENGNGWT VIQHRHDGSV NFTRDWVSYR EGFGYLAPTL TTEFWLGNEK DATA SEQUENCE IHLLTGQQAY RLRIDLTDWE NTHRYADYGH FKLTPESDEY RLFYSMYLDG DATA SEQUENCE DAGNAFDGFD FGDDPQDKFY TTHLGMLFST PERDNDKYEG ScAEQDGSGW DATA SEQUENCE WMNRcHAGHL NGKYYFGGNY RKTDVEFPYD DGIIWATWHD RWYSLKMTTM DATA SEQUENCE KLLPMGRDLS GHGGQQQ 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 83 K HA 0.000 nan 4.320 nan 0.000 0.191 83 K C 0.000 176.599 176.600 -0.002 0.000 0.988 83 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 83 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 84 T N 1.721 116.275 114.554 -0.001 0.000 2.652 84 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 84 T C 1.868 176.567 174.700 -0.002 0.000 1.039 84 T CA 2.066 64.165 62.100 -0.001 0.000 1.153 84 T CB -0.214 68.654 68.868 -0.001 0.000 0.863 84 T HN 0.125 nan 8.240 nan 0.000 0.428 85 V N 1.850 121.763 119.914 -0.002 0.000 2.380 85 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 85 V C 2.521 178.613 176.094 -0.002 0.000 1.063 85 V CA 1.958 64.257 62.300 -0.002 0.000 1.055 85 V CB -0.750 31.072 31.823 -0.002 0.000 0.657 85 V HN 0.533 nan 8.190 nan 0.000 0.455 86 Q N -0.685 119.113 119.800 -0.002 0.000 2.331 86 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 86 Q C 2.127 178.126 176.000 -0.003 0.000 0.944 86 Q CA 0.736 56.538 55.803 -0.003 0.000 0.892 86 Q CB 0.166 28.903 28.738 -0.002 0.000 0.983 86 Q HN 0.474 nan 8.270 nan 0.000 0.482 87 K N 0.601 120.999 120.400 -0.003 0.000 2.166 87 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 87 K C 1.933 178.530 176.600 -0.004 0.000 1.052 87 K CA 0.457 56.742 56.287 -0.003 0.000 0.969 87 K CB -0.064 32.434 32.500 -0.003 0.000 0.761 87 K HN 0.284 nan 8.250 nan 0.000 0.459 88 I N 1.241 121.809 120.570 -0.003 0.000 2.953 88 I HA -0.256 3.914 4.170 -0.000 0.000 0.271 88 I C 1.750 177.864 176.117 -0.005 0.000 1.286 88 I CA 0.506 61.804 61.300 -0.004 0.000 1.449 88 I CB -0.180 37.818 38.000 -0.003 0.000 1.086 88 I HN -0.013 nan 8.210 nan 0.000 0.483 89 L N 0.150 121.370 121.223 -0.005 0.000 2.194 89 L HA -0.003 4.337 4.340 -0.000 0.000 0.197 89 L C 2.353 179.219 176.870 -0.007 0.000 1.106 89 L CA 1.425 56.262 54.840 -0.006 0.000 0.785 89 L CB -0.606 41.450 42.059 -0.005 0.000 0.960 89 L HN 0.036 nan 8.230 nan 0.000 0.465 90 E N -0.290 119.906 120.200 -0.007 0.000 2.136 90 E HA -0.286 4.064 4.350 -0.000 0.000 0.202 90 E C 1.938 178.532 176.600 -0.010 0.000 1.019 90 E CA 1.554 57.950 56.400 -0.008 0.000 0.819 90 E CB -0.100 29.596 29.700 -0.006 0.000 0.739 90 E HN 0.400 nan 8.360 nan 0.000 0.458 91 E N 0.248 120.443 120.200 -0.009 0.000 2.070 91 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 91 E C 2.313 178.905 176.600 -0.013 0.000 1.004 91 E CA 1.077 57.471 56.400 -0.010 0.000 0.805 91 E CB -0.323 29.373 29.700 -0.007 0.000 0.744 91 E HN 0.183 nan 8.360 nan 0.000 0.451 92 V N 1.249 121.156 119.914 -0.012 0.000 2.626 92 V HA -0.186 3.933 4.120 -0.000 0.000 0.252 92 V C 2.533 178.617 176.094 -0.017 0.000 1.067 92 V CA 1.638 63.930 62.300 -0.013 0.000 1.081 92 V CB -0.560 31.257 31.823 -0.010 0.000 0.686 92 V HN 0.187 nan 8.190 nan 0.000 0.468 93 R N 0.053 120.544 120.500 -0.015 0.000 2.115 93 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 93 R C 2.127 178.414 176.300 -0.022 0.000 1.111 93 R CA 1.445 57.535 56.100 -0.016 0.000 0.976 93 R CB -0.051 30.241 30.300 -0.013 0.000 0.870 93 R HN 0.350 nan 8.270 nan 0.000 0.445 94 I N 0.918 121.474 120.570 -0.024 0.000 2.277 94 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 94 I C 2.254 178.344 176.117 -0.046 0.000 1.094 94 I CA 1.009 62.291 61.300 -0.031 0.000 1.393 94 I CB -1.019 36.966 38.000 -0.026 0.000 1.078 94 I HN 0.268 nan 8.210 nan 0.000 0.417 95 L N 0.470 121.668 121.223 -0.041 0.000 2.261 95 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 95 L C 2.423 179.256 176.870 -0.062 0.000 1.114 95 L CA 1.267 56.076 54.840 -0.052 0.000 0.777 95 L CB -0.393 41.646 42.059 -0.032 0.000 0.910 95 L HN 0.359 nan 8.230 nan 0.000 0.440 96 E N -0.468 119.704 120.200 -0.046 0.000 2.051 96 E HA -0.192 4.158 4.350 -0.000 0.000 0.189 96 E C 2.162 178.729 176.600 -0.055 0.000 0.979 96 E CA 0.693 57.068 56.400 -0.042 0.000 0.803 96 E CB -0.028 29.656 29.700 -0.027 0.000 0.761 96 E HN 0.552 nan 8.360 nan 0.000 0.451 97 Q N 0.425 120.193 119.800 -0.054 0.000 2.096 97 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 97 Q C 2.232 178.177 176.000 -0.091 0.000 0.982 97 Q CA 1.079 56.849 55.803 -0.055 0.000 0.850 97 Q CB -0.058 28.654 28.738 -0.044 0.000 0.901 97 Q HN 0.261 nan 8.270 nan 0.000 0.422 98 I N 0.465 120.952 120.570 -0.138 0.000 2.090 98 I HA -0.165 4.005 4.170 -0.000 0.000 0.236 98 I C 2.468 178.364 176.117 -0.368 0.000 1.064 98 I CA 1.740 62.877 61.300 -0.272 0.000 1.324 98 I CB -1.933 35.877 38.000 -0.318 0.000 1.044 98 I HN 0.274 nan 8.210 nan 0.000 0.399 99 G N 1.152 109.788 108.800 -0.274 0.000 2.606 99 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.221 99 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.221 99 G C 1.867 176.738 174.900 -0.048 0.000 1.152 99 G CA 1.642 46.657 45.100 -0.142 0.000 0.765 99 G HN 0.285 nan 8.290 nan 0.000 0.595 100 V N 0.810 120.695 119.914 -0.048 0.000 2.287 100 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 100 V C 3.133 179.232 176.094 0.008 0.000 1.053 100 V CA 2.428 64.722 62.300 -0.011 0.000 1.027 100 V CB -0.694 31.119 31.823 -0.017 0.000 0.646 100 V HN 0.414 nan 8.190 nan 0.000 0.447 101 S N -1.608 114.082 115.700 -0.015 0.000 2.382 101 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 101 S C 1.765 176.440 174.600 0.125 0.000 1.027 101 S CA 1.444 59.663 58.200 0.030 0.000 0.991 101 S CB -0.491 62.713 63.200 0.007 0.000 0.823 101 S HN 0.731 nan 8.310 nan 0.000 0.469 102 H N 0.709 119.781 119.070 0.003 0.000 2.421 102 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 102 H C 1.444 176.773 175.328 0.002 0.000 1.087 102 H CA 0.980 57.029 56.048 0.002 0.000 1.330 102 H CB 0.053 29.815 29.762 -0.000 0.000 1.388 102 H HN 0.329 nan 8.280 nan 0.000 0.526 103 D N 0.218 120.695 120.400 0.129 0.000 2.269 103 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 103 D C 2.061 178.392 176.300 0.051 0.000 0.963 103 D CA 0.742 54.783 54.000 0.068 0.000 0.864 103 D CB 0.095 40.922 40.800 0.045 0.000 0.936 103 D HN 0.413 nan 8.370 nan 0.000 0.505 104 A N 0.687 123.541 122.820 0.058 0.000 1.887 104 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 104 A C 2.103 179.715 177.584 0.046 0.000 1.198 104 A CA 0.590 52.654 52.037 0.045 0.000 0.628 104 A CB -0.380 18.645 19.000 0.041 0.000 0.847 104 A HN 0.073 nan 8.150 nan 0.000 0.449 105 Q N -0.354 119.482 119.800 0.059 0.000 2.181 105 Q HA -0.111 4.229 4.340 -0.000 0.000 0.205 105 Q C 1.931 177.945 176.000 0.023 0.000 0.980 105 Q CA 1.387 57.217 55.803 0.044 0.000 0.862 105 Q CB -0.316 28.453 28.738 0.052 0.000 0.905 105 Q HN 0.707 nan 8.270 nan 0.000 0.429 106 I N 0.597 121.179 120.570 0.020 0.000 2.286 106 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 106 I C 2.142 178.268 176.117 0.015 0.000 1.115 106 I CA 0.873 62.175 61.300 0.003 0.000 1.392 106 I CB -0.071 37.929 38.000 -0.000 0.000 1.065 106 I HN 0.248 nan 8.210 nan 0.000 0.418 107 Q N 0.160 119.975 119.800 0.026 0.000 2.123 107 Q HA -0.196 4.144 4.340 -0.000 0.000 0.199 107 Q C 1.913 177.939 176.000 0.043 0.000 0.966 107 Q CA 1.123 56.946 55.803 0.033 0.000 0.845 107 Q CB -0.449 28.308 28.738 0.031 0.000 0.907 107 Q HN 0.530 nan 8.270 nan 0.000 0.439 108 E N 0.407 120.632 120.200 0.041 0.000 2.204 108 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 108 E C 1.761 178.396 176.600 0.058 0.000 0.990 108 E CA 0.443 56.870 56.400 0.046 0.000 0.821 108 E CB 0.122 29.846 29.700 0.040 0.000 0.750 108 E HN 0.292 nan 8.360 nan 0.000 0.477 109 L N -0.128 121.128 121.223 0.055 0.000 2.131 109 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 109 L C 2.557 179.500 176.870 0.122 0.000 1.087 109 L CA 0.613 55.496 54.840 0.073 0.000 0.767 109 L CB -0.228 41.853 42.059 0.037 0.000 0.917 109 L HN 0.066 nan 8.230 nan 0.000 0.441 110 S N -0.280 115.478 115.700 0.097 0.000 2.383 110 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 110 S C 1.790 176.505 174.600 0.192 0.000 1.026 110 S CA 1.235 59.521 58.200 0.143 0.000 0.981 110 S CB -0.051 63.194 63.200 0.076 0.000 0.818 110 S HN 0.346 nan 8.310 nan 0.000 0.472 111 E N 1.880 122.155 120.200 0.125 0.000 2.031 111 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 111 E C 1.969 178.638 176.600 0.115 0.000 0.994 111 E CA 1.303 57.765 56.400 0.104 0.000 0.800 111 E CB -0.449 29.292 29.700 0.068 0.000 0.752 111 E HN 0.441 nan 8.360 nan 0.000 0.447 112 M N -1.152 118.520 119.600 0.120 0.000 2.149 112 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 112 M C 1.830 178.218 176.300 0.147 0.000 1.064 112 M CA 1.905 57.274 55.300 0.115 0.000 1.102 112 M CB -0.281 32.384 32.600 0.109 0.000 1.369 112 M HN 0.347 nan 8.290 nan 0.000 0.408 113 W N 0.690 122.004 121.300 0.023 0.000 2.407 113 W HA -0.103 4.557 4.660 0.000 0.000 0.305 113 W C 2.185 178.722 176.519 0.030 0.000 1.196 113 W CA 1.443 58.801 57.345 0.022 0.000 1.311 113 W CB -0.197 29.271 29.460 0.013 0.000 1.135 113 W HN 0.044 nan 8.180 nan 0.000 0.514 114 R N -0.412 120.174 120.500 0.143 0.000 2.081 114 R HA -0.171 4.168 4.340 -0.000 0.000 0.235 114 R C 2.079 178.311 176.300 -0.113 0.000 1.131 114 R CA 1.924 58.012 56.100 -0.020 0.000 0.960 114 R CB -1.063 29.302 30.300 0.109 0.000 0.856 114 R HN 0.112 nan 8.270 nan 0.000 0.436 115 V N 1.580 121.471 119.914 -0.039 0.000 2.255 115 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 115 V C 1.671 177.744 176.094 -0.035 0.000 1.051 115 V CA 2.031 64.315 62.300 -0.027 0.000 1.018 115 V CB -0.547 31.285 31.823 0.015 0.000 0.641 115 V HN 0.349 nan 8.190 nan 0.000 0.445 116 N N -0.116 118.542 118.700 -0.069 0.000 2.043 116 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 116 N C 1.839 177.236 175.510 -0.189 0.000 1.037 116 N CA 1.448 54.451 53.050 -0.078 0.000 0.851 116 N CB -0.481 37.910 38.487 -0.161 0.000 1.027 116 N HN 0.394 nan 8.380 nan 0.000 0.422 117 Q N 0.813 120.332 119.800 -0.468 0.000 2.308 117 Q HA -0.094 4.246 4.340 -0.000 0.000 0.209 117 Q C 1.596 177.463 176.000 -0.221 0.000 0.985 117 Q CA 1.452 56.956 55.803 -0.497 0.000 0.881 117 Q CB -0.087 28.130 28.738 -0.870 0.000 0.917 117 Q HN 0.529 nan 8.270 nan 0.000 0.443 118 Q N -1.939 117.779 119.800 -0.137 0.000 2.163 118 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 118 Q C 1.532 177.542 176.000 0.017 0.000 0.954 118 Q CA 0.708 56.473 55.803 -0.063 0.000 0.851 118 Q CB -0.123 28.575 28.738 -0.067 0.000 0.928 118 Q HN 0.323 nan 8.270 nan 0.000 0.459 119 F N 1.136 121.015 119.950 -0.118 0.000 2.126 119 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 119 F C 1.984 177.734 175.800 -0.084 0.000 1.096 119 F CA 0.899 58.846 58.000 -0.088 0.000 1.255 119 F CB -0.398 38.551 39.000 -0.086 0.000 0.997 119 F HN -0.178 nan 8.300 nan 0.000 0.479 120 V N -0.817 119.170 119.914 0.122 0.000 2.407 120 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 120 V C 2.296 178.408 176.094 0.030 0.000 1.055 120 V CA 2.235 64.545 62.300 0.017 0.000 1.049 120 V CB -1.291 30.494 31.823 -0.064 0.000 0.662 120 V HN 0.346 nan 8.190 nan 0.000 0.455 121 T N -0.246 114.319 114.554 0.017 0.000 2.668 121 T HA -0.222 4.128 4.350 -0.000 0.000 0.262 121 T C 2.059 176.774 174.700 0.025 0.000 1.045 121 T CA 1.838 63.941 62.100 0.006 0.000 1.152 121 T CB -0.285 68.573 68.868 -0.015 0.000 0.864 121 T HN 0.408 nan 8.240 nan 0.000 0.419 122 R N 0.575 121.097 120.500 0.038 0.000 2.117 122 R HA -0.068 4.272 4.340 -0.000 0.000 0.243 122 R C 2.286 178.627 176.300 0.068 0.000 1.143 122 R CA 1.344 57.462 56.100 0.030 0.000 0.968 122 R CB -0.432 29.858 30.300 -0.018 0.000 0.863 122 R HN 0.376 nan 8.270 nan 0.000 0.444 123 L N 0.142 121.439 121.223 0.123 0.000 2.179 123 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 123 L C 2.617 179.512 176.870 0.042 0.000 1.096 123 L CA 0.612 55.509 54.840 0.095 0.000 0.779 123 L CB -0.430 41.682 42.059 0.089 0.000 0.922 123 L HN 0.268 nan 8.230 nan 0.000 0.443 124 Q N 0.332 120.149 119.800 0.030 0.000 2.045 124 Q HA -0.285 4.055 4.340 -0.000 0.000 0.206 124 Q C 2.132 178.139 176.000 0.012 0.000 0.991 124 Q CA 2.091 57.902 55.803 0.013 0.000 0.851 124 Q CB -0.483 28.258 28.738 0.006 0.000 0.911 124 Q HN 0.599 nan 8.270 nan 0.000 0.418 125 Q N 0.415 120.222 119.800 0.012 0.000 2.061 125 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 125 Q C 1.847 177.852 176.000 0.009 0.000 0.984 125 Q CA 1.692 57.499 55.803 0.007 0.000 0.846 125 Q CB -0.223 28.517 28.738 0.003 0.000 0.902 125 Q HN 0.482 nan 8.270 nan 0.000 0.421 126 Q N 0.244 120.054 119.800 0.017 0.000 2.181 126 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 126 Q C 2.248 178.256 176.000 0.013 0.000 0.980 126 Q CA 1.358 57.171 55.803 0.017 0.000 0.862 126 Q CB -0.139 28.617 28.738 0.030 0.000 0.905 126 Q HN 0.357 nan 8.270 nan 0.000 0.429 127 L N 0.551 121.781 121.223 0.013 0.000 2.027 127 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 127 L C 2.283 179.156 176.870 0.005 0.000 1.074 127 L CA 1.606 56.450 54.840 0.008 0.000 0.745 127 L CB -0.696 41.366 42.059 0.005 0.000 0.898 127 L HN 0.193 nan 8.230 nan 0.000 0.433 128 V N -2.732 117.184 119.914 0.004 0.000 2.427 128 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 128 V C 2.117 178.212 176.094 0.002 0.000 1.051 128 V CA 2.066 64.367 62.300 0.002 0.000 1.048 128 V CB -1.079 30.745 31.823 0.001 0.000 0.666 128 V HN 0.403 nan 8.190 nan 0.000 0.456 129 D N 0.355 120.757 120.400 0.002 0.000 2.104 129 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 129 D C 1.865 178.166 176.300 0.002 0.000 0.994 129 D CA 1.948 55.949 54.000 0.002 0.000 0.830 129 D CB -0.275 40.526 40.800 0.002 0.000 0.959 129 D HN 0.545 nan 8.370 nan 0.000 0.452 130 I N 0.554 121.126 120.570 0.003 0.000 2.286 130 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 130 I C 2.007 178.125 176.117 0.001 0.000 1.104 130 I CA 1.203 62.505 61.300 0.003 0.000 1.397 130 I CB -0.087 37.916 38.000 0.005 0.000 1.072 130 I HN -0.139 nan 8.210 nan 0.000 0.417 131 R N -0.163 120.338 120.500 0.001 0.000 2.119 131 R HA -0.243 4.097 4.340 -0.000 0.000 0.246 131 R C 2.257 178.557 176.300 -0.000 0.000 1.146 131 R CA 1.729 57.829 56.100 0.000 0.000 0.962 131 R CB -0.333 29.968 30.300 0.000 0.000 0.863 131 R HN 0.432 nan 8.270 nan 0.000 0.442 132 Q N -0.610 119.190 119.800 -0.001 0.000 2.020 132 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 132 Q C 2.356 178.355 176.000 -0.002 0.000 0.974 132 Q CA 2.199 58.001 55.803 -0.001 0.000 0.829 132 Q CB -0.924 27.813 28.738 -0.002 0.000 0.894 132 Q HN 0.496 nan 8.270 nan 0.000 0.433 133 T N -1.608 112.945 114.554 -0.001 0.000 2.737 133 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 133 T C 1.816 176.515 174.700 -0.001 0.000 1.040 133 T CA 1.511 63.610 62.100 -0.002 0.000 1.142 133 T CB -0.556 68.311 68.868 -0.001 0.000 0.861 133 T HN 0.259 nan 8.240 nan 0.000 0.456 134 C N 1.843 121.142 119.300 -0.001 0.000 2.480 134 C HA 0.493 4.952 4.460 -0.000 0.000 0.317 134 C C 2.629 177.618 174.990 -0.001 0.000 1.300 134 C CA -0.250 58.767 59.018 -0.001 0.000 1.706 134 C CB -1.851 25.888 27.740 -0.000 0.000 1.840 134 C HN 0.575 nan 8.230 nan 0.000 0.596 135 S N 0.392 116.091 115.700 -0.002 0.000 2.503 135 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 135 S C 0.883 175.481 174.600 -0.003 0.000 0.999 135 S CA 0.219 58.417 58.200 -0.002 0.000 0.914 135 S CB 0.076 63.274 63.200 -0.002 0.000 0.782 135 S HN 0.681 nan 8.310 nan 0.000 0.520 136 R N 2.011 122.509 120.500 -0.003 0.000 2.357 136 R HA 0.414 4.754 4.340 -0.000 0.000 0.296 136 R C -2.657 173.641 176.300 -0.003 0.000 1.052 136 R CA -1.365 54.733 56.100 -0.004 0.000 0.988 136 R CB -0.230 30.067 30.300 -0.004 0.000 1.025 136 R HN 0.049 nan 8.270 nan 0.000 0.469 137 P HA 0.140 nan 4.420 nan 0.000 0.277 137 P C -0.305 176.993 177.300 -0.004 0.000 1.240 137 P CA -0.559 62.539 63.100 -0.003 0.000 0.798 137 P CB 0.546 32.245 31.700 -0.003 0.000 0.979 138 C N 1.670 120.968 119.300 -0.003 0.000 2.674 138 C HA 0.003 4.463 4.460 -0.000 0.000 0.405 138 C C 0.759 175.746 174.990 -0.005 0.000 1.285 138 C CA -0.376 58.640 59.018 -0.004 0.000 1.845 138 C CB -0.810 26.928 27.740 -0.003 0.000 2.689 138 C HN 0.450 nan 8.230 nan 0.000 0.643 139 Q N 1.725 121.521 119.800 -0.006 0.000 2.279 139 Q HA 0.172 4.512 4.340 -0.000 0.000 0.256 139 Q C -0.296 175.699 176.000 -0.008 0.000 0.937 139 Q CA 0.116 55.914 55.803 -0.008 0.000 0.933 139 Q CB 1.059 29.791 28.738 -0.010 0.000 1.189 139 Q HN 0.636 nan 8.270 nan 0.000 0.417 140 D N 2.121 122.516 120.400 -0.009 0.000 2.522 140 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 140 D C 1.221 177.513 176.300 -0.014 0.000 1.149 140 D CA -0.058 53.937 54.000 -0.008 0.000 0.981 140 D CB 0.431 41.228 40.800 -0.005 0.000 1.041 140 D HN 0.579 nan 8.370 nan 0.000 0.518 141 T N -0.302 114.243 114.554 -0.015 0.000 2.665 141 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 141 T C 1.833 176.516 174.700 -0.027 0.000 1.035 141 T CA 1.791 63.879 62.100 -0.020 0.000 1.151 141 T CB -0.585 68.272 68.868 -0.018 0.000 0.862 141 T HN 0.236 nan 8.240 nan 0.000 0.438 142 T N 2.206 116.746 114.554 -0.023 0.000 2.635 142 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 142 T C 2.427 177.104 174.700 -0.039 0.000 1.040 142 T CA 1.821 63.903 62.100 -0.029 0.000 1.156 142 T CB -1.030 67.828 68.868 -0.018 0.000 0.863 142 T HN 0.666 nan 8.240 nan 0.000 0.430 143 A N 1.445 124.249 122.820 -0.026 0.000 2.019 143 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 143 A C 2.059 179.623 177.584 -0.033 0.000 1.164 143 A CA 1.898 53.922 52.037 -0.022 0.000 0.644 143 A CB -0.745 18.252 19.000 -0.006 0.000 0.805 143 A HN 0.539 nan 8.150 nan 0.000 0.449 144 N N -0.391 118.287 118.700 -0.037 0.000 2.512 144 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 144 N C 0.951 176.421 175.510 -0.066 0.000 1.073 144 N CA 0.926 53.950 53.050 -0.044 0.000 0.911 144 N CB -0.174 38.292 38.487 -0.035 0.000 0.964 144 N HN 0.457 nan 8.380 nan 0.000 0.447 145 K N -0.047 120.304 120.400 -0.082 0.000 2.493 145 K HA 0.243 4.563 4.320 -0.000 0.000 0.207 145 K C -0.485 176.001 176.600 -0.191 0.000 1.033 145 K CA -0.064 56.151 56.287 -0.121 0.000 1.161 145 K CB 0.619 33.057 32.500 -0.103 0.000 0.873 145 K HN 0.221 nan 8.250 nan 0.000 0.491 146 I N 1.430 121.900 120.570 -0.167 0.000 2.306 146 I HA 0.053 4.223 4.170 -0.000 0.000 0.288 146 I C 0.481 176.462 176.117 -0.227 0.000 1.036 146 I CA -0.442 60.730 61.300 -0.213 0.000 1.221 146 I CB 1.331 39.282 38.000 -0.081 0.000 1.385 146 I HN 0.025 nan 8.210 nan 0.000 0.472 147 S N 7.229 122.663 115.700 -0.444 0.000 2.566 147 S HA 0.139 4.609 4.470 -0.000 0.000 0.280 147 S C -1.505 173.024 174.600 -0.118 0.000 1.343 147 S CA -0.632 57.364 58.200 -0.339 0.000 1.036 147 S CB 0.754 63.603 63.200 -0.586 0.000 0.866 147 S HN 0.420 nan 8.310 nan 0.000 0.526 148 P HA 0.283 nan 4.420 nan 0.000 0.251 148 P C -0.366 176.955 177.300 0.036 0.000 1.223 148 P CA 0.192 63.288 63.100 -0.006 0.000 0.796 148 P CB 0.054 31.741 31.700 -0.022 0.000 1.068 149 I N -0.704 119.923 120.570 0.096 0.000 2.638 149 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 149 I C 0.751 176.961 176.117 0.154 0.000 1.088 149 I CA 0.407 61.783 61.300 0.126 0.000 1.397 149 I CB 0.814 38.919 38.000 0.176 0.000 1.414 149 I HN -0.093 nan 8.210 nan 0.000 0.566 150 T N 1.947 116.537 114.554 0.061 0.000 2.591 150 T HA 0.855 5.205 4.350 -0.000 0.000 0.274 150 T C -0.229 174.452 174.700 -0.031 0.000 0.945 150 T CA -0.626 61.490 62.100 0.028 0.000 1.087 150 T CB 1.921 70.793 68.868 0.007 0.000 1.416 150 T HN 1.018 nan 8.240 nan 0.000 0.514 151 G N -0.268 108.500 108.800 -0.052 0.000 2.350 151 G HA2 0.249 4.209 3.960 -0.000 0.000 0.304 151 G HA3 0.249 4.209 3.960 -0.000 0.000 0.304 151 G C -0.144 174.712 174.900 -0.073 0.000 1.421 151 G CA -0.524 44.538 45.100 -0.063 0.000 0.934 151 G HN 0.541 nan 8.290 nan 0.000 0.632 152 K N -0.341 120.030 120.400 -0.048 0.000 2.127 152 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 152 K C 0.807 177.394 176.600 -0.022 0.000 1.047 152 K CA 2.386 58.658 56.287 -0.025 0.000 0.927 152 K CB -0.174 32.332 32.500 0.011 0.000 0.716 152 K HN 0.780 nan 8.250 nan 0.000 0.450 153 D N -3.325 117.064 120.400 -0.018 0.000 2.838 153 D HA 0.106 4.746 4.640 -0.000 0.000 0.334 153 D C 0.203 176.468 176.300 -0.059 0.000 1.315 153 D CA -0.759 53.238 54.000 -0.006 0.000 0.917 153 D CB 0.082 40.967 40.800 0.141 0.000 1.435 153 D HN -0.174 nan 8.370 nan 0.000 0.517 154 c N -0.839 117.727 118.600 -0.056 0.000 2.419 154 c HA -0.070 4.500 4.570 -0.000 0.000 0.281 154 c C 2.338 176.332 174.090 -0.159 0.000 1.336 154 c CA 1.294 57.539 56.329 -0.139 0.000 1.770 154 c CB -1.034 41.425 42.510 -0.085 0.000 1.929 154 c HN 0.622 nan 8.230 nan 0.000 0.509 155 Q N 1.349 121.086 119.800 -0.105 0.000 1.990 155 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 155 Q C 2.198 178.123 176.000 -0.125 0.000 0.980 155 Q CA 2.052 57.775 55.803 -0.134 0.000 0.832 155 Q CB -0.740 27.918 28.738 -0.133 0.000 0.897 155 Q HN 0.722 nan 8.270 nan 0.000 0.427 156 Q N -0.755 118.987 119.800 -0.096 0.000 2.173 156 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 156 Q C 1.870 177.806 176.000 -0.105 0.000 0.989 156 Q CA 2.002 57.752 55.803 -0.087 0.000 0.872 156 Q CB -0.106 28.593 28.738 -0.064 0.000 0.909 156 Q HN 0.342 nan 8.270 nan 0.000 0.420 157 V N -0.302 119.524 119.914 -0.147 0.000 2.287 157 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 157 V C 2.256 178.237 176.094 -0.188 0.000 1.053 157 V CA 1.709 63.890 62.300 -0.199 0.000 1.027 157 V CB -0.469 31.123 31.823 -0.385 0.000 0.646 157 V HN 0.308 nan 8.190 nan 0.000 0.447 158 V N 0.166 119.964 119.914 -0.193 0.000 2.427 158 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 158 V C 2.030 178.065 176.094 -0.099 0.000 1.051 158 V CA 1.988 64.200 62.300 -0.146 0.000 1.048 158 V CB -0.712 31.028 31.823 -0.138 0.000 0.666 158 V HN 0.563 nan 8.190 nan 0.000 0.456 159 D N 0.011 120.353 120.400 -0.096 0.000 2.378 159 D HA -0.079 4.561 4.640 -0.000 0.000 0.222 159 D C 1.448 177.713 176.300 -0.059 0.000 0.980 159 D CA 0.894 54.850 54.000 -0.074 0.000 0.907 159 D CB -0.389 40.367 40.800 -0.074 0.000 0.899 159 D HN 0.570 nan 8.370 nan 0.000 0.527 160 N N -1.221 117.443 118.700 -0.060 0.000 2.177 160 N HA 0.248 4.988 4.740 -0.000 0.000 0.218 160 N C 0.970 176.465 175.510 -0.026 0.000 1.182 160 N CA 0.222 53.248 53.050 -0.040 0.000 0.882 160 N CB 1.654 40.119 38.487 -0.037 0.000 1.052 160 N HN 0.126 nan 8.380 nan 0.000 0.519 161 G N 0.261 109.043 108.800 -0.031 0.000 2.336 161 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.194 161 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.194 161 G C 0.444 175.344 174.900 -0.001 0.000 0.999 161 G CA -0.439 44.654 45.100 -0.013 0.000 0.669 161 G HN 0.357 nan 8.290 nan 0.000 0.482 162 G N 0.691 109.479 108.800 -0.021 0.000 2.192 162 G HA2 0.367 4.327 3.960 -0.000 0.000 0.258 162 G HA3 0.367 4.327 3.960 -0.000 0.000 0.258 162 G C 0.690 175.579 174.900 -0.019 0.000 1.185 162 G CA 1.127 46.217 45.100 -0.017 0.000 0.976 162 G HN 0.587 nan 8.290 nan 0.000 0.446 163 K N 1.314 121.738 120.400 0.040 0.000 2.273 163 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 163 K C -0.041 176.576 176.600 0.027 0.000 1.072 163 K CA 0.118 56.416 56.287 0.018 0.000 0.953 163 K CB 0.421 32.931 32.500 0.016 0.000 1.043 163 K HN 0.510 nan 8.250 nan 0.000 0.477 164 D N 1.226 121.662 120.400 0.060 0.000 2.229 164 D HA 0.141 4.781 4.640 -0.000 0.000 0.249 164 D C -0.696 175.643 176.300 0.064 0.000 1.027 164 D CA -0.191 53.836 54.000 0.045 0.000 0.923 164 D CB 1.925 42.737 40.800 0.020 0.000 1.174 164 D HN 0.010 nan 8.370 nan 0.000 0.443 165 S N -0.113 115.596 115.700 0.014 0.000 2.549 165 S HA 0.559 5.029 4.470 -0.000 0.000 0.283 165 S C 0.548 174.996 174.600 -0.253 0.000 1.320 165 S CA -0.154 58.000 58.200 -0.076 0.000 1.058 165 S CB 1.041 64.265 63.200 0.041 0.000 0.882 165 S HN 0.673 nan 8.310 nan 0.000 0.498 166 G N 1.622 110.095 108.800 -0.545 0.000 2.356 166 G HA2 0.339 4.299 3.960 -0.000 0.000 0.281 166 G HA3 0.339 4.299 3.960 -0.000 0.000 0.281 166 G C -1.791 172.750 174.900 -0.598 0.000 1.246 166 G CA -1.017 43.691 45.100 -0.655 0.000 0.889 166 G HN 0.589 nan 8.290 nan 0.000 0.486 167 L N 0.339 121.296 121.223 -0.444 0.000 2.326 167 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 167 L C -0.852 175.775 176.870 -0.406 0.000 1.092 167 L CA -0.534 54.124 54.840 -0.304 0.000 0.810 167 L CB 0.983 42.888 42.059 -0.257 0.000 1.153 167 L HN 0.537 nan 8.230 nan 0.000 0.439 168 Y N 0.636 120.795 120.300 -0.235 0.000 2.597 168 Y HA 0.405 4.955 4.550 -0.000 0.000 0.340 168 Y C -0.874 174.904 175.900 -0.203 0.000 1.097 168 Y CA -0.861 57.148 58.100 -0.152 0.000 1.037 168 Y CB 1.546 39.932 38.460 -0.122 0.000 1.305 168 Y HN 0.228 nan 8.280 nan 0.000 0.463 169 Y N 3.214 123.534 120.300 0.033 0.000 2.320 169 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 169 Y C 0.244 176.057 175.900 -0.144 0.000 1.055 169 Y CA -0.733 57.321 58.100 -0.077 0.000 1.143 169 Y CB 1.174 39.587 38.460 -0.077 0.000 1.193 169 Y HN 0.407 nan 8.280 nan 0.000 0.477 170 I N 0.485 120.931 120.570 -0.207 0.000 2.785 170 I HA 0.650 4.820 4.170 -0.000 0.000 0.302 170 I C -1.307 174.514 176.117 -0.493 0.000 1.069 170 I CA -1.229 59.890 61.300 -0.301 0.000 1.045 170 I CB 2.517 40.322 38.000 -0.325 0.000 1.236 170 I HN 0.510 nan 8.210 nan 0.000 0.429 171 K N 5.739 125.960 120.400 -0.299 0.000 2.626 171 K HA 0.557 4.877 4.320 -0.000 0.000 0.223 171 K C -2.789 173.736 176.600 -0.125 0.000 0.992 171 K CA -1.505 54.640 56.287 -0.237 0.000 1.024 171 K CB 1.492 33.923 32.500 -0.115 0.000 1.225 171 K HN 0.391 nan 8.250 nan 0.000 0.498 172 P HA -0.103 nan 4.420 nan 0.000 0.271 172 P C 0.856 178.166 177.300 0.017 0.000 1.238 172 P CA -0.487 62.617 63.100 0.007 0.000 0.794 172 P CB 0.554 32.304 31.700 0.083 0.000 0.959 173 L N 2.301 123.537 121.223 0.023 0.000 1.929 173 L HA -0.238 4.102 4.340 -0.000 0.000 0.229 173 L C 1.655 178.538 176.870 0.023 0.000 1.086 173 L CA 2.150 57.001 54.840 0.017 0.000 0.798 173 L CB -1.190 40.879 42.059 0.017 0.000 0.898 173 L HN 0.230 nan 8.230 nan 0.000 0.436 174 K N 0.790 121.204 120.400 0.024 0.000 2.574 174 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 174 K C 0.621 177.254 176.600 0.056 0.000 1.035 174 K CA 0.683 56.990 56.287 0.034 0.000 0.982 174 K CB -1.199 31.319 32.500 0.030 0.000 0.795 174 K HN 0.500 nan 8.250 nan 0.000 0.491 175 A N 2.690 125.553 122.820 0.072 0.000 2.545 175 A HA -0.041 4.279 4.320 -0.000 0.000 0.253 175 A C 1.321 178.957 177.584 0.087 0.000 1.074 175 A CA 0.046 52.152 52.037 0.116 0.000 0.760 175 A CB 0.137 19.235 19.000 0.164 0.000 1.005 175 A HN 0.356 nan 8.150 nan 0.000 0.506 176 K N 1.724 122.180 120.400 0.092 0.000 2.243 176 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 176 K C 0.568 177.208 176.600 0.067 0.000 1.051 176 K CA 0.991 57.319 56.287 0.068 0.000 0.970 176 K CB 0.249 32.788 32.500 0.064 0.000 0.755 176 K HN 0.691 nan 8.250 nan 0.000 0.465 177 Q N 1.860 121.722 119.800 0.103 0.000 2.295 177 Q HA 0.270 4.610 4.340 -0.000 0.000 0.259 177 Q C -2.627 173.467 176.000 0.156 0.000 0.966 177 Q CA -2.478 53.386 55.803 0.101 0.000 0.763 177 Q CB 2.162 30.960 28.738 0.100 0.000 1.283 177 Q HN -0.021 nan 8.270 nan 0.000 0.445 178 P HA -0.040 nan 4.420 nan 0.000 0.266 178 P C -1.006 176.415 177.300 0.202 0.000 1.186 178 P CA 0.486 63.596 63.100 0.016 0.000 0.767 178 P CB 0.131 31.821 31.700 -0.016 0.000 0.820 179 F N 0.286 120.333 119.950 0.162 0.000 2.611 179 F HA 0.619 5.146 4.527 -0.000 0.000 0.324 179 F C -0.703 175.009 175.800 -0.146 0.000 1.061 179 F CA -2.030 56.015 58.000 0.075 0.000 0.954 179 F CB 0.456 39.439 39.000 -0.028 0.000 1.301 179 F HN 0.081 nan 8.300 nan 0.000 0.482 180 L N 3.131 124.240 121.223 -0.191 0.000 2.349 180 L HA 0.727 5.067 4.340 -0.000 0.000 0.275 180 L C -0.421 176.375 176.870 -0.124 0.000 1.115 180 L CA -0.308 54.221 54.840 -0.519 0.000 0.820 180 L CB 1.215 42.891 42.059 -0.638 0.000 1.135 180 L HN 0.769 nan 8.230 nan 0.000 0.445 181 V N 1.697 121.537 119.914 -0.123 0.000 3.178 181 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 181 V C -1.074 175.029 176.094 0.016 0.000 1.262 181 V CA -1.008 61.286 62.300 -0.010 0.000 1.030 181 V CB 1.533 33.417 31.823 0.101 0.000 1.074 181 V HN 0.634 nan 8.190 nan 0.000 0.438 182 F N 2.887 122.785 119.950 -0.087 0.000 2.391 182 F HA 0.733 5.259 4.527 -0.000 0.000 0.359 182 F C 0.151 175.986 175.800 0.058 0.000 1.122 182 F CA -0.833 57.153 58.000 -0.023 0.000 1.120 182 F CB 0.373 39.330 39.000 -0.071 0.000 1.142 182 F HN 0.768 nan 8.300 nan 0.000 0.483 183 c N 5.972 124.490 118.600 -0.137 0.000 2.347 183 c HA 0.316 4.886 4.570 -0.000 0.000 0.353 183 c C 0.199 174.278 174.090 -0.019 0.000 1.273 183 c CA -0.713 55.588 56.329 -0.046 0.000 1.861 183 c CB 0.079 42.417 42.510 -0.285 0.000 2.420 183 c HN 0.803 nan 8.230 nan 0.000 0.542 184 E N 3.270 123.632 120.200 0.270 0.000 2.134 184 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 184 E C -1.132 175.614 176.600 0.243 0.000 0.959 184 E CA -0.283 56.314 56.400 0.327 0.000 0.783 184 E CB 0.615 30.522 29.700 0.345 0.000 1.095 184 E HN 0.645 nan 8.360 nan 0.000 0.399 185 I N 4.692 125.346 120.570 0.140 0.000 2.354 185 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 185 I C 0.540 176.721 176.117 0.106 0.000 1.007 185 I CA -0.421 60.933 61.300 0.090 0.000 1.167 185 I CB 1.439 39.438 38.000 -0.001 0.000 1.320 185 I HN 0.604 nan 8.210 nan 0.000 0.458 186 E N 4.596 124.881 120.200 0.141 0.000 3.310 186 E HA 0.234 4.584 4.350 -0.000 0.000 0.428 186 E C 0.144 176.772 176.600 0.046 0.000 0.365 186 E CA -0.628 55.838 56.400 0.110 0.000 2.592 186 E CB 0.360 30.171 29.700 0.185 0.000 2.230 186 E HN 0.502 nan 8.360 nan 0.000 0.451 187 N N 0.981 119.702 118.700 0.035 0.000 3.105 187 N HA 0.043 4.783 4.740 -0.000 0.000 0.309 187 N C 0.116 175.615 175.510 -0.020 0.000 1.291 187 N CA 0.715 53.767 53.050 0.003 0.000 1.153 187 N CB 0.415 38.902 38.487 0.000 0.000 1.447 187 N HN 0.678 nan 8.380 nan 0.000 0.555 188 G N 0.820 109.604 108.800 -0.026 0.000 2.132 188 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 188 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 188 G C -0.384 174.462 174.900 -0.091 0.000 0.989 188 G CA -0.472 44.595 45.100 -0.054 0.000 0.676 188 G HN 0.483 nan 8.290 nan 0.000 0.522 189 N N -0.110 118.532 118.700 -0.096 0.000 2.362 189 N HA 0.578 5.317 4.740 -0.000 0.000 0.298 189 N C 0.315 175.710 175.510 -0.190 0.000 1.048 189 N CA 0.187 53.112 53.050 -0.208 0.000 0.858 189 N CB 1.783 40.070 38.487 -0.334 0.000 1.218 189 N HN 0.384 nan 8.380 nan 0.000 0.488 190 G N 1.168 109.824 108.800 -0.240 0.000 3.058 190 G HA2 0.169 4.129 3.960 -0.000 0.000 0.316 190 G HA3 0.169 4.129 3.960 -0.000 0.000 0.316 190 G C -0.977 173.857 174.900 -0.111 0.000 0.951 190 G CA -0.569 44.437 45.100 -0.158 0.000 1.535 190 G HN 0.523 nan 8.290 nan 0.000 0.500 191 W N 2.032 123.323 121.300 -0.014 0.000 2.485 191 W HA 0.355 5.014 4.660 -0.000 0.000 0.315 191 W C 1.035 177.579 176.519 0.042 0.000 1.304 191 W CA -0.454 56.904 57.345 0.022 0.000 1.345 191 W CB 1.275 30.751 29.460 0.027 0.000 1.368 191 W HN 0.340 nan 8.180 nan 0.000 0.497 192 T N 3.298 118.014 114.554 0.271 0.000 2.811 192 T HA 0.334 4.684 4.350 -0.000 0.000 0.309 192 T C -0.162 174.655 174.700 0.195 0.000 1.005 192 T CA -0.733 61.477 62.100 0.184 0.000 0.955 192 T CB -0.067 68.854 68.868 0.088 0.000 0.970 192 T HN 0.120 nan 8.240 nan 0.000 0.496 193 V N 7.615 127.674 119.914 0.242 0.000 2.540 193 V HA 0.043 4.163 4.120 -0.000 0.000 0.297 193 V C 1.356 177.545 176.094 0.158 0.000 1.024 193 V CA -0.182 62.240 62.300 0.203 0.000 1.105 193 V CB 0.045 32.043 31.823 0.292 0.000 0.938 193 V HN 0.825 nan 8.190 nan 0.000 0.482 194 I N 2.182 122.755 120.570 0.005 0.000 2.810 194 I HA 0.147 4.317 4.170 -0.000 0.000 0.262 194 I C 0.860 176.798 176.117 -0.298 0.000 1.131 194 I CA 1.225 62.427 61.300 -0.164 0.000 1.453 194 I CB -0.014 37.829 38.000 -0.261 0.000 1.161 194 I HN 0.736 nan 8.210 nan 0.000 0.444 195 Q N 0.143 119.765 119.800 -0.296 0.000 2.511 195 Q HA 0.265 4.605 4.340 -0.000 0.000 0.289 195 Q C -1.667 174.064 176.000 -0.449 0.000 1.021 195 Q CA -0.402 55.145 55.803 -0.427 0.000 0.785 195 Q CB 2.988 31.759 28.738 0.056 0.000 1.472 195 Q HN 0.297 nan 8.270 nan 0.000 0.411 196 H N 1.474 120.125 119.070 -0.698 0.000 3.129 196 H HA 0.422 4.978 4.556 -0.000 0.000 0.342 196 H C -1.658 173.522 175.328 -0.247 0.000 1.092 196 H CA -0.362 55.420 56.048 -0.443 0.000 1.310 196 H CB 1.778 31.268 29.762 -0.454 0.000 1.932 196 H HN 0.567 nan 8.280 nan 0.000 0.507 197 R N 1.484 121.607 120.500 -0.629 0.000 2.589 197 R HA 0.305 4.645 4.340 -0.000 0.000 0.293 197 R C -0.275 175.780 176.300 -0.408 0.000 0.963 197 R CA -0.236 55.636 56.100 -0.379 0.000 0.905 197 R CB 0.633 30.733 30.300 -0.332 0.000 1.144 197 R HN 0.838 nan 8.270 nan 0.000 0.459 198 H N -0.489 118.389 119.070 -0.319 0.000 3.710 198 H HA 0.156 4.712 4.556 -0.000 0.000 0.245 198 H C -0.859 174.245 175.328 -0.372 0.000 1.011 198 H CA 0.574 56.489 56.048 -0.221 0.000 1.098 198 H CB 0.866 30.673 29.762 0.074 0.000 1.406 198 H HN 0.724 nan 8.280 nan 0.000 0.657 199 D N -1.607 118.364 120.400 -0.714 0.000 3.181 199 D HA 0.134 4.774 4.640 -0.000 0.000 0.285 199 D C 0.884 176.524 176.300 -1.101 0.000 1.636 199 D CA 0.302 53.761 54.000 -0.902 0.000 0.848 199 D CB -0.684 39.992 40.800 -0.206 0.000 1.521 199 D HN 0.384 nan 8.370 nan 0.000 0.485 200 G N 1.113 108.903 108.800 -1.684 0.000 2.422 200 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.301 200 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.301 200 G C 0.921 175.781 174.900 -0.066 0.000 0.981 200 G CA 1.052 45.774 45.100 -0.631 0.000 0.994 200 G HN 0.969 nan 8.290 nan 0.000 0.514 201 S N -2.595 113.077 115.700 -0.047 0.000 2.540 201 S HA 0.485 4.955 4.470 -0.000 0.000 0.218 201 S C 0.445 175.101 174.600 0.093 0.000 0.977 201 S CA 0.405 58.639 58.200 0.057 0.000 0.918 201 S CB 1.071 64.292 63.200 0.035 0.000 0.806 201 S HN 0.690 nan 8.310 nan 0.000 0.496 202 V N 3.342 123.347 119.914 0.152 0.000 2.407 202 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 202 V C -0.388 175.815 176.094 0.181 0.000 1.018 202 V CA -1.069 61.338 62.300 0.179 0.000 0.842 202 V CB 1.345 33.316 31.823 0.247 0.000 0.996 202 V HN 0.372 nan 8.190 nan 0.000 0.426 203 N N 3.299 122.036 118.700 0.062 0.000 2.434 203 N HA 0.098 4.838 4.740 -0.000 0.000 0.268 203 N C 0.177 175.641 175.510 -0.078 0.000 1.256 203 N CA 0.288 53.359 53.050 0.034 0.000 0.914 203 N CB 0.455 38.926 38.487 -0.026 0.000 1.088 203 N HN 0.549 nan 8.380 nan 0.000 0.478 204 F N 0.882 120.801 119.950 -0.051 0.000 2.732 204 F HA 0.113 4.640 4.527 -0.000 0.000 0.303 204 F C 1.066 176.832 175.800 -0.057 0.000 1.110 204 F CA 0.100 58.075 58.000 -0.043 0.000 1.355 204 F CB 0.242 39.302 39.000 0.100 0.000 1.081 204 F HN 0.253 nan 8.300 nan 0.000 0.565 205 T N 3.489 118.058 114.554 0.025 0.000 3.455 205 T HA 0.246 4.596 4.350 -0.000 0.000 0.286 205 T C 0.297 174.958 174.700 -0.066 0.000 1.157 205 T CA -0.274 61.842 62.100 0.026 0.000 1.090 205 T CB -0.308 68.564 68.868 0.008 0.000 1.112 205 T HN -0.129 nan 8.240 nan 0.000 0.779 206 R N 2.381 122.869 120.500 -0.021 0.000 2.854 206 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 206 R C 0.244 176.641 176.300 0.161 0.000 0.996 206 R CA -1.097 54.920 56.100 -0.137 0.000 0.961 206 R CB 0.946 30.808 30.300 -0.730 0.000 1.182 206 R HN 0.600 nan 8.270 nan 0.000 0.479 207 D N -0.113 120.356 120.400 0.116 0.000 2.380 207 D HA -0.078 4.562 4.640 -0.000 0.000 0.254 207 D C 0.688 177.217 176.300 0.381 0.000 1.288 207 D CA -0.532 53.602 54.000 0.223 0.000 1.008 207 D CB 0.992 41.890 40.800 0.164 0.000 1.099 207 D HN 0.460 nan 8.370 nan 0.000 0.537 208 W N 0.499 121.917 121.300 0.197 0.000 2.352 208 W HA -0.261 4.399 4.660 -0.000 0.000 0.322 208 W C 2.137 178.813 176.519 0.261 0.000 1.208 208 W CA 2.324 59.817 57.345 0.247 0.000 1.286 208 W CB -0.561 28.997 29.460 0.164 0.000 1.167 208 W HN 0.276 nan 8.180 nan 0.000 0.469 209 V N 0.829 120.953 119.914 0.350 0.000 2.370 209 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 209 V C 2.389 178.547 176.094 0.106 0.000 1.068 209 V CA 3.212 65.628 62.300 0.193 0.000 1.061 209 V CB -1.135 30.810 31.823 0.203 0.000 0.656 209 V HN 0.281 nan 8.190 nan 0.000 0.455 210 S N -1.337 114.442 115.700 0.132 0.000 2.382 210 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 210 S C 1.794 176.515 174.600 0.200 0.000 1.027 210 S CA 1.806 60.068 58.200 0.103 0.000 0.991 210 S CB -0.592 62.593 63.200 -0.025 0.000 0.823 210 S HN 0.815 nan 8.310 nan 0.000 0.469 211 Y N 1.875 122.261 120.300 0.144 0.000 2.373 211 Y HA 0.055 4.605 4.550 -0.000 0.000 0.293 211 Y C 2.476 178.338 175.900 -0.063 0.000 1.129 211 Y CA 1.447 59.639 58.100 0.153 0.000 1.226 211 Y CB -0.081 38.375 38.460 -0.007 0.000 1.000 211 Y HN 0.376 nan 8.280 nan 0.000 0.549 212 R N -0.291 120.146 120.500 -0.104 0.000 2.161 212 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 212 R C 1.319 177.538 176.300 -0.135 0.000 1.055 212 R CA 1.240 57.212 56.100 -0.213 0.000 0.996 212 R CB -0.089 30.116 30.300 -0.158 0.000 0.901 212 R HN 0.089 nan 8.270 nan 0.000 0.456 213 E N 0.694 120.859 120.200 -0.058 0.000 2.140 213 E HA 0.177 4.526 4.350 -0.000 0.000 0.191 213 E C 0.765 177.290 176.600 -0.126 0.000 0.973 213 E CA 1.110 57.466 56.400 -0.073 0.000 0.829 213 E CB 0.465 30.156 29.700 -0.016 0.000 0.781 213 E HN 0.525 nan 8.360 nan 0.000 0.466 214 G N 0.732 109.486 108.800 -0.077 0.000 2.515 214 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 214 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 214 G C -0.729 174.101 174.900 -0.116 0.000 1.274 214 G CA -0.498 44.477 45.100 -0.209 0.000 0.874 214 G HN 0.160 nan 8.290 nan 0.000 0.631 215 F N -2.012 117.851 119.950 -0.145 0.000 2.858 215 F HA 0.903 5.430 4.527 -0.000 0.000 0.319 215 F C 0.662 176.352 175.800 -0.183 0.000 1.166 215 F CA -0.027 57.837 58.000 -0.227 0.000 0.899 215 F CB 0.757 39.576 39.000 -0.302 0.000 1.332 215 F HN 2.569 nan 8.300 nan 0.000 0.461 216 G N -0.131 108.673 108.800 0.007 0.000 2.610 216 G HA2 0.118 4.078 3.960 -0.000 0.000 0.304 216 G HA3 0.118 4.078 3.960 -0.000 0.000 0.304 216 G C -2.205 172.565 174.900 -0.216 0.000 1.309 216 G CA -0.699 44.441 45.100 0.067 0.000 0.906 216 G HN 1.186 nan 8.290 nan 0.000 0.521 217 Y N -1.018 119.336 120.300 0.090 0.000 2.499 217 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 217 Y C 0.803 176.609 175.900 -0.157 0.000 0.987 217 Y CA -0.968 57.115 58.100 -0.028 0.000 1.044 217 Y CB 1.998 40.459 38.460 0.001 0.000 1.245 217 Y HN 0.583 nan 8.280 nan 0.000 0.461 218 L N 2.158 123.305 121.223 -0.127 0.000 2.332 218 L HA 0.986 5.326 4.340 -0.000 0.000 0.269 218 L C -0.225 176.602 176.870 -0.072 0.000 1.016 218 L CA -0.830 53.849 54.840 -0.269 0.000 0.809 218 L CB 1.820 43.675 42.059 -0.339 0.000 1.280 218 L HN 0.817 nan 8.230 nan 0.000 0.447 219 A N 1.310 124.119 122.820 -0.019 0.000 2.536 219 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 219 A C -2.600 175.047 177.584 0.105 0.000 1.119 219 A CA -0.787 51.264 52.037 0.022 0.000 0.654 219 A CB 0.846 19.846 19.000 -0.000 0.000 1.291 219 A HN 0.475 nan 8.150 nan 0.000 0.439 220 P HA 0.054 nan 4.420 nan 0.000 0.245 220 P C 0.893 178.319 177.300 0.211 0.000 1.212 220 P CA 1.890 65.024 63.100 0.056 0.000 0.774 220 P CB 0.274 31.966 31.700 -0.013 0.000 0.999 221 T N -5.447 109.253 114.554 0.243 0.000 3.058 221 T HA 0.221 4.571 4.350 -0.000 0.000 0.278 221 T C 0.520 175.182 174.700 -0.065 0.000 0.974 221 T CA -0.418 61.806 62.100 0.207 0.000 0.893 221 T CB -0.488 68.407 68.868 0.044 0.000 1.138 221 T HN -0.129 nan 8.240 nan 0.000 0.529 222 L N 2.282 123.290 121.223 -0.358 0.000 3.550 222 L HA -0.134 4.206 4.340 -0.000 0.000 0.523 222 L C 0.443 176.850 176.870 -0.770 0.000 1.312 222 L CA 1.394 55.694 54.840 -0.899 0.000 0.864 222 L CB -1.853 39.313 42.059 -1.487 0.000 1.592 222 L HN 0.731 nan 8.230 nan 0.000 0.859 223 T N -3.152 111.022 114.554 -0.633 0.000 3.541 223 T HA 0.436 4.786 4.350 -0.000 0.000 0.309 223 T C 0.293 174.566 174.700 -0.712 0.000 0.973 223 T CA 0.292 61.759 62.100 -1.054 0.000 0.993 223 T CB 0.409 68.962 68.868 -0.525 0.000 1.206 223 T HN 0.657 nan 8.240 nan 0.000 0.489 224 T N 0.975 115.334 114.554 -0.325 0.000 2.907 224 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 224 T C -1.352 173.517 174.700 0.282 0.000 1.043 224 T CA -0.515 61.591 62.100 0.011 0.000 1.003 224 T CB 1.925 70.833 68.868 0.066 0.000 1.084 224 T HN 0.339 nan 8.240 nan 0.000 0.483 225 E N 2.434 122.848 120.200 0.355 0.000 2.248 225 E HA 0.688 5.038 4.350 -0.000 0.000 0.272 225 E C -0.827 176.105 176.600 0.552 0.000 1.008 225 E CA -0.650 56.006 56.400 0.427 0.000 0.856 225 E CB 1.360 31.298 29.700 0.398 0.000 1.120 225 E HN 0.596 nan 8.360 nan 0.000 0.397 226 F N -1.684 118.470 119.950 0.340 0.000 2.944 226 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 226 F C -2.181 173.692 175.800 0.123 0.000 1.151 226 F CA -1.306 56.740 58.000 0.077 0.000 0.883 226 F CB 1.156 40.124 39.000 -0.053 0.000 1.341 226 F HN 0.563 nan 8.300 nan 0.000 0.456 227 W N 4.487 125.545 121.300 -0.404 0.000 2.604 227 W HA 0.361 5.021 4.660 -0.000 0.000 0.302 227 W C -0.124 176.165 176.519 -0.383 0.000 1.013 227 W CA -0.873 56.185 57.345 -0.478 0.000 1.338 227 W CB 1.800 30.686 29.460 -0.956 0.000 1.233 227 W HN 0.899 nan 8.180 nan 0.000 0.390 228 L N 4.916 125.894 121.223 -0.408 0.000 2.030 228 L HA -0.007 4.333 4.340 -0.000 0.000 0.222 228 L C 0.855 177.405 176.870 -0.534 0.000 1.082 228 L CA 3.171 57.783 54.840 -0.380 0.000 0.785 228 L CB -0.698 41.159 42.059 -0.336 0.000 0.895 228 L HN 0.636 nan 8.230 nan 0.000 0.439 229 G N -2.422 105.938 108.800 -0.734 0.000 2.326 229 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.299 229 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.299 229 G C -0.035 174.571 174.900 -0.490 0.000 1.643 229 G CA -0.019 44.801 45.100 -0.466 0.000 0.916 229 G HN 0.245 nan 8.290 nan 0.000 0.700 230 N N -0.055 118.398 118.700 -0.411 0.000 2.120 230 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 230 N C 1.975 176.987 175.510 -0.829 0.000 1.024 230 N CA 1.454 54.044 53.050 -0.767 0.000 0.852 230 N CB 0.105 37.803 38.487 -1.316 0.000 1.003 230 N HN 0.597 nan 8.380 nan 0.000 0.424 231 E N 1.831 121.695 120.200 -0.559 0.000 2.051 231 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 231 E C 1.523 178.034 176.600 -0.148 0.000 0.991 231 E CA 1.515 57.792 56.400 -0.204 0.000 0.799 231 E CB 0.095 29.772 29.700 -0.038 0.000 0.748 231 E HN 0.249 nan 8.360 nan 0.000 0.449 232 K N 0.137 120.351 120.400 -0.310 0.000 2.002 232 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 232 K C 2.362 178.848 176.600 -0.191 0.000 1.048 232 K CA 1.687 57.754 56.287 -0.367 0.000 0.930 232 K CB -0.418 31.521 32.500 -0.935 0.000 0.714 232 K HN 0.179 nan 8.250 nan 0.000 0.438 233 I N 1.001 121.422 120.570 -0.249 0.000 2.236 233 I HA -0.345 3.825 4.170 -0.000 0.000 0.249 233 I C 2.695 178.796 176.117 -0.026 0.000 1.102 233 I CA 1.587 62.804 61.300 -0.140 0.000 1.365 233 I CB -0.458 37.444 38.000 -0.162 0.000 1.051 233 I HN 0.300 nan 8.210 nan 0.000 0.420 234 H N 1.368 120.364 119.070 -0.123 0.000 2.270 234 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 234 H C 2.132 177.473 175.328 0.023 0.000 1.077 234 H CA 1.847 57.885 56.048 -0.015 0.000 1.294 234 H CB -0.428 29.368 29.762 0.058 0.000 1.371 234 H HN 0.163 nan 8.280 nan 0.000 0.491 235 L N -0.515 120.609 121.223 -0.166 0.000 2.013 235 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 235 L C 2.583 179.406 176.870 -0.079 0.000 1.073 235 L CA 1.260 56.006 54.840 -0.158 0.000 0.753 235 L CB -0.614 41.455 42.059 0.016 0.000 0.890 235 L HN 0.311 nan 8.230 nan 0.000 0.432 236 L N -0.093 121.111 121.223 -0.031 0.000 1.989 236 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 236 L C 2.763 179.541 176.870 -0.155 0.000 1.071 236 L CA 2.701 57.496 54.840 -0.075 0.000 0.749 236 L CB -1.030 40.962 42.059 -0.112 0.000 0.890 236 L HN 0.500 nan 8.230 nan 0.000 0.431 237 T N -3.933 110.543 114.554 -0.131 0.000 2.904 237 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 237 T C 1.827 176.620 174.700 0.155 0.000 1.059 237 T CA 0.704 62.824 62.100 0.034 0.000 1.137 237 T CB -1.217 67.710 68.868 0.099 0.000 0.879 237 T HN 0.385 nan 8.240 nan 0.000 0.467 238 G N 0.453 109.254 108.800 0.001 0.000 2.848 238 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.208 238 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.208 238 G C 1.377 176.297 174.900 0.033 0.000 1.152 238 G CA 0.390 45.479 45.100 -0.018 0.000 0.789 238 G HN 0.630 nan 8.290 nan 0.000 0.531 239 Q N -1.120 118.740 119.800 0.100 0.000 2.163 239 Q HA 0.124 4.464 4.340 -0.000 0.000 0.198 239 Q C 1.294 177.372 176.000 0.130 0.000 0.954 239 Q CA 0.719 56.591 55.803 0.115 0.000 0.851 239 Q CB 0.118 28.944 28.738 0.147 0.000 0.928 239 Q HN 0.528 nan 8.270 nan 0.000 0.459 240 Q N -1.760 118.166 119.800 0.210 0.000 2.983 240 Q HA 0.651 4.990 4.340 -0.000 0.000 0.366 240 Q C -1.807 174.239 176.000 0.078 0.000 0.772 240 Q CA -0.518 55.308 55.803 0.039 0.000 0.857 240 Q CB 1.778 30.385 28.738 -0.218 0.000 1.286 240 Q HN 0.158 nan 8.270 nan 0.000 0.489 241 A N 0.734 123.503 122.820 -0.085 0.000 2.273 241 A HA 0.666 4.986 4.320 -0.000 0.000 0.315 241 A C -1.774 175.708 177.584 -0.169 0.000 1.256 241 A CA -0.121 51.934 52.037 0.031 0.000 0.851 241 A CB 0.039 19.080 19.000 0.070 0.000 1.172 241 A HN 0.478 nan 8.150 nan 0.000 0.508 242 Y N 0.796 121.155 120.300 0.099 0.000 2.446 242 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 242 Y C 0.723 176.698 175.900 0.124 0.000 1.055 242 Y CA -0.518 57.640 58.100 0.097 0.000 1.101 242 Y CB 1.639 40.201 38.460 0.170 0.000 1.221 242 Y HN 0.704 nan 8.280 nan 0.000 0.460 243 R N 3.958 124.586 120.500 0.213 0.000 2.198 243 R HA 0.412 4.751 4.340 -0.000 0.000 0.339 243 R C -1.461 175.008 176.300 0.281 0.000 1.020 243 R CA -0.799 55.413 56.100 0.187 0.000 0.864 243 R CB 0.376 30.723 30.300 0.077 0.000 1.105 243 R HN 0.740 nan 8.270 nan 0.000 0.463 244 L N 4.295 125.666 121.223 0.246 0.000 2.349 244 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 244 L C -0.567 176.378 176.870 0.124 0.000 1.115 244 L CA 0.158 55.031 54.840 0.054 0.000 0.820 244 L CB 0.943 42.787 42.059 -0.359 0.000 1.135 244 L HN 0.672 nan 8.230 nan 0.000 0.445 245 R N 5.211 125.745 120.500 0.057 0.000 2.621 245 R HA 0.697 5.037 4.340 -0.000 0.000 0.292 245 R C -1.610 174.589 176.300 -0.168 0.000 0.969 245 R CA -0.641 55.430 56.100 -0.049 0.000 0.887 245 R CB 1.207 31.340 30.300 -0.278 0.000 1.180 245 R HN 0.808 nan 8.270 nan 0.000 0.450 246 I N 3.635 124.103 120.570 -0.170 0.000 2.389 246 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 246 I C -0.907 175.045 176.117 -0.275 0.000 0.999 246 I CA -0.845 60.283 61.300 -0.286 0.000 1.129 246 I CB 2.037 39.746 38.000 -0.484 0.000 1.288 246 I HN 0.473 nan 8.210 nan 0.000 0.444 247 D N 7.672 127.912 120.400 -0.266 0.000 2.414 247 D HA 0.418 5.058 4.640 -0.000 0.000 0.232 247 D C -0.494 175.665 176.300 -0.236 0.000 1.070 247 D CA -0.367 53.503 54.000 -0.217 0.000 0.839 247 D CB 2.201 42.888 40.800 -0.189 0.000 1.079 247 D HN 0.089 nan 8.370 nan 0.000 0.521 248 L N 1.322 122.397 121.223 -0.247 0.000 2.358 248 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 248 L C 0.667 177.460 176.870 -0.129 0.000 1.032 248 L CA -0.432 54.294 54.840 -0.190 0.000 0.805 248 L CB 1.252 43.257 42.059 -0.091 0.000 1.253 248 L HN 0.212 nan 8.230 nan 0.000 0.452 249 T N 0.212 114.685 114.554 -0.134 0.000 3.071 249 T HA 0.369 4.719 4.350 -0.000 0.000 0.311 249 T C -0.780 173.749 174.700 -0.286 0.000 1.042 249 T CA -0.857 61.102 62.100 -0.235 0.000 1.028 249 T CB 1.897 70.512 68.868 -0.421 0.000 1.068 249 T HN 0.669 nan 8.240 nan 0.000 0.451 250 D N 0.536 120.864 120.400 -0.120 0.000 2.387 250 D HA 0.249 4.889 4.640 -0.000 0.000 0.251 250 D C 0.550 176.681 176.300 -0.281 0.000 1.141 250 D CA -0.882 52.984 54.000 -0.223 0.000 0.987 250 D CB 0.663 41.466 40.800 0.005 0.000 1.116 250 D HN 0.536 nan 8.370 nan 0.000 0.491 251 W N -0.880 120.380 121.300 -0.066 0.000 2.525 251 W HA 0.040 4.700 4.660 -0.000 0.000 0.259 251 W C 1.802 178.325 176.519 0.007 0.000 1.253 251 W CA 0.396 57.718 57.345 -0.038 0.000 1.262 251 W CB -0.322 29.132 29.460 -0.011 0.000 1.122 251 W HN 0.612 nan 8.180 nan 0.000 0.607 252 E N 0.857 121.170 120.200 0.188 0.000 2.489 252 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 252 E C 0.285 176.924 176.600 0.065 0.000 1.057 252 E CA 0.374 56.849 56.400 0.125 0.000 0.866 252 E CB -0.394 29.370 29.700 0.107 0.000 0.916 252 E HN 0.147 nan 8.360 nan 0.000 0.500 253 N N 0.369 119.060 118.700 -0.015 0.000 2.771 253 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 253 N C -1.738 173.693 175.510 -0.132 0.000 1.069 253 N CA 1.036 54.017 53.050 -0.116 0.000 0.688 253 N CB -1.304 37.181 38.487 -0.003 0.000 0.928 253 N HN 0.023 nan 8.380 nan 0.000 0.551 254 T N 1.330 115.832 114.554 -0.087 0.000 2.824 254 T HA 0.371 4.721 4.350 -0.000 0.000 0.280 254 T C -0.635 173.993 174.700 -0.119 0.000 0.995 254 T CA -0.325 61.818 62.100 0.073 0.000 1.009 254 T CB 0.717 69.797 68.868 0.355 0.000 0.955 254 T HN 0.292 nan 8.240 nan 0.000 0.452 255 H N 1.999 121.080 119.070 0.018 0.000 2.725 255 H HA 0.484 5.040 4.556 -0.000 0.000 0.283 255 H C 0.275 175.481 175.328 -0.203 0.000 1.110 255 H CA -0.547 55.443 56.048 -0.097 0.000 1.289 255 H CB 0.505 30.218 29.762 -0.082 0.000 1.400 255 H HN 0.227 nan 8.280 nan 0.000 0.493 256 R N 1.761 122.030 120.500 -0.383 0.000 2.758 256 R HA 0.498 4.838 4.340 -0.000 0.000 0.265 256 R C -0.979 175.171 176.300 -0.249 0.000 1.016 256 R CA -1.156 54.685 56.100 -0.431 0.000 1.040 256 R CB 1.746 31.442 30.300 -1.008 0.000 1.152 256 R HN 0.606 nan 8.270 nan 0.000 0.503 257 Y N -2.044 118.068 120.300 -0.313 0.000 2.615 257 Y HA 0.809 5.359 4.550 -0.000 0.000 0.341 257 Y C -1.777 174.016 175.900 -0.180 0.000 1.089 257 Y CA -1.397 56.545 58.100 -0.264 0.000 1.049 257 Y CB 1.495 39.813 38.460 -0.237 0.000 1.296 257 Y HN 0.671 nan 8.280 nan 0.000 0.470 258 A N 1.891 124.555 122.820 -0.260 0.000 2.449 258 A HA 0.751 5.071 4.320 -0.000 0.000 0.302 258 A C -1.915 175.559 177.584 -0.183 0.000 1.048 258 A CA -0.627 51.242 52.037 -0.280 0.000 0.708 258 A CB 1.395 20.476 19.000 0.136 0.000 1.274 258 A HN 0.747 nan 8.150 nan 0.000 0.410 259 D N -0.169 119.933 120.400 -0.497 0.000 2.575 259 D HA 0.663 5.303 4.640 -0.000 0.000 0.236 259 D C -1.636 174.336 176.300 -0.546 0.000 1.075 259 D CA 0.339 54.185 54.000 -0.256 0.000 0.860 259 D CB 1.362 42.096 40.800 -0.110 0.000 1.475 259 D HN 0.394 nan 8.370 nan 0.000 0.474 260 Y N -0.269 120.000 120.300 -0.051 0.000 2.396 260 Y HA 0.544 5.093 4.550 -0.000 0.000 0.332 260 Y C 0.711 176.698 175.900 0.145 0.000 1.034 260 Y CA -1.065 57.043 58.100 0.013 0.000 1.057 260 Y CB 2.327 40.752 38.460 -0.059 0.000 1.220 260 Y HN 0.424 nan 8.280 nan 0.000 0.440 261 G N 0.856 109.821 108.800 0.275 0.000 2.504 261 G HA2 0.329 4.289 3.960 -0.000 0.000 0.288 261 G HA3 0.329 4.289 3.960 -0.000 0.000 0.288 261 G C -0.213 174.886 174.900 0.331 0.000 1.182 261 G CA -0.333 44.878 45.100 0.186 0.000 0.894 261 G HN 0.978 nan 8.290 nan 0.000 0.521 262 H N -1.373 117.888 119.070 0.319 0.000 2.822 262 H HA -0.208 4.348 4.556 -0.000 0.000 0.295 262 H C 0.426 176.025 175.328 0.452 0.000 1.151 262 H CA 1.037 57.299 56.048 0.356 0.000 1.151 262 H CB -1.566 28.406 29.762 0.350 0.000 1.343 262 H HN 0.454 nan 8.280 nan 0.000 0.382 263 F N 2.446 122.624 119.950 0.379 0.000 2.629 263 F HA 0.263 4.790 4.527 -0.000 0.000 0.369 263 F C 0.783 176.782 175.800 0.331 0.000 1.125 263 F CA 1.100 59.307 58.000 0.346 0.000 1.330 263 F CB 0.503 39.653 39.000 0.250 0.000 1.071 263 F HN 0.347 nan 8.300 nan 0.000 0.595 264 K N 4.598 124.559 120.400 -0.732 0.000 2.809 264 K HA 0.637 4.957 4.320 -0.000 0.000 0.293 264 K C -2.429 173.916 176.600 -0.425 0.000 1.061 264 K CA -1.073 54.991 56.287 -0.372 0.000 0.837 264 K CB 0.864 33.380 32.500 0.028 0.000 1.524 264 K HN 0.601 nan 8.250 nan 0.000 0.370 265 L N 1.423 122.609 121.223 -0.061 0.000 2.401 265 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 265 L C -0.265 176.752 176.870 0.245 0.000 0.991 265 L CA -1.111 53.794 54.840 0.109 0.000 0.818 265 L CB 2.441 44.633 42.059 0.221 0.000 1.321 265 L HN 0.994 nan 8.230 nan 0.000 0.413 266 T N -0.449 114.199 114.554 0.157 0.000 2.860 266 T HA 0.326 4.676 4.350 -0.000 0.000 0.299 266 T C -2.396 172.172 174.700 -0.219 0.000 1.045 266 T CA -1.414 60.711 62.100 0.043 0.000 1.071 266 T CB 0.708 69.590 68.868 0.024 0.000 0.985 266 T HN 0.341 nan 8.240 nan 0.000 0.537 267 P HA 0.104 nan 4.420 nan 0.000 0.272 267 P C 0.698 177.736 177.300 -0.437 0.000 1.230 267 P CA -0.292 62.377 63.100 -0.719 0.000 0.788 267 P CB 0.664 32.193 31.700 -0.285 0.000 0.949 268 E N 1.101 120.969 120.200 -0.553 0.000 2.284 268 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 268 E C 1.481 177.916 176.600 -0.276 0.000 1.008 268 E CA 1.595 57.576 56.400 -0.698 0.000 0.829 268 E CB -0.254 29.262 29.700 -0.306 0.000 0.744 268 E HN 0.338 nan 8.360 nan 0.000 0.491 269 S N 0.673 116.271 115.700 -0.171 0.000 2.359 269 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 269 S C 1.353 175.897 174.600 -0.093 0.000 1.039 269 S CA 1.595 59.739 58.200 -0.095 0.000 1.042 269 S CB -0.266 62.900 63.200 -0.056 0.000 0.915 269 S HN 0.408 nan 8.310 nan 0.000 0.439 270 D N 1.329 121.673 120.400 -0.093 0.000 2.889 270 D HA 0.203 4.843 4.640 -0.000 0.000 0.243 270 D C 0.039 176.323 176.300 -0.026 0.000 1.270 270 D CA -0.100 53.872 54.000 -0.047 0.000 0.838 270 D CB -0.387 40.400 40.800 -0.022 0.000 1.040 270 D HN -0.000 nan 8.370 nan 0.000 0.480 271 E N -0.420 119.738 120.200 -0.069 0.000 3.611 271 E HA -0.315 4.035 4.350 -0.000 0.000 0.238 271 E C -0.653 175.937 176.600 -0.018 0.000 1.468 271 E CA 0.890 57.319 56.400 0.049 0.000 2.235 271 E CB -1.110 28.693 29.700 0.173 0.000 2.090 271 E HN 0.397 nan 8.360 nan 0.000 0.483 272 Y N 0.558 121.107 120.300 0.415 0.000 2.638 272 Y HA 0.270 4.820 4.550 -0.000 0.000 0.367 272 Y C 1.043 177.227 175.900 0.473 0.000 1.001 272 Y CA -0.311 57.954 58.100 0.275 0.000 1.133 272 Y CB 0.497 38.987 38.460 0.051 0.000 1.199 272 Y HN 0.172 nan 8.280 nan 0.000 0.642 273 R N 1.417 122.185 120.500 0.447 0.000 2.640 273 R HA 0.115 4.455 4.340 -0.000 0.000 0.270 273 R C -0.410 176.037 176.300 0.245 0.000 1.024 273 R CA -0.308 56.018 56.100 0.377 0.000 1.085 273 R CB 0.451 30.866 30.300 0.191 0.000 0.963 273 R HN 0.479 nan 8.270 nan 0.000 0.426 274 L N 4.864 126.067 121.223 -0.033 0.000 2.395 274 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 274 L C -1.072 175.659 176.870 -0.231 0.000 1.133 274 L CA 0.233 54.753 54.840 -0.534 0.000 0.812 274 L CB 0.920 42.270 42.059 -1.182 0.000 1.125 274 L HN 0.614 nan 8.230 nan 0.000 0.452 275 F N 4.972 124.651 119.950 -0.452 0.000 2.672 275 F HA 0.586 5.113 4.527 -0.000 0.000 0.311 275 F C -1.818 173.885 175.800 -0.161 0.000 1.113 275 F CA -0.612 57.182 58.000 -0.345 0.000 0.996 275 F CB 1.056 39.925 39.000 -0.218 0.000 1.286 275 F HN 0.591 nan 8.300 nan 0.000 0.441 276 Y N 1.360 121.116 120.300 -0.907 0.000 2.656 276 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 276 Y C 0.097 175.626 175.900 -0.618 0.000 1.179 276 Y CA -0.517 57.352 58.100 -0.384 0.000 1.050 276 Y CB 0.588 39.112 38.460 0.107 0.000 1.308 276 Y HN 0.443 nan 8.280 nan 0.000 0.456 277 S N 1.427 117.191 115.700 0.107 0.000 2.348 277 S HA 0.239 4.709 4.470 -0.000 0.000 0.219 277 S C 0.399 175.132 174.600 0.221 0.000 1.033 277 S CA 1.297 59.548 58.200 0.086 0.000 0.974 277 S CB -0.107 63.296 63.200 0.338 0.000 0.868 277 S HN 0.861 nan 8.310 nan 0.000 0.459 278 M N -1.822 118.042 119.600 0.441 0.000 3.012 278 M HA 0.471 4.951 4.480 -0.000 0.000 0.272 278 M C -1.791 174.684 176.300 0.291 0.000 1.187 278 M CA -1.046 54.506 55.300 0.421 0.000 0.813 278 M CB 1.136 33.885 32.600 0.248 0.000 1.626 278 M HN -0.012 nan 8.290 nan 0.000 0.507 279 Y N 2.577 122.878 120.300 0.002 0.000 2.624 279 Y HA 0.278 4.828 4.550 -0.000 0.000 0.354 279 Y C 0.375 176.151 175.900 -0.206 0.000 1.051 279 Y CA -0.219 57.636 58.100 -0.409 0.000 1.377 279 Y CB 0.561 38.845 38.460 -0.293 0.000 1.168 279 Y HN 0.643 nan 8.280 nan 0.000 0.525 280 L N 4.073 125.087 121.223 -0.349 0.000 2.141 280 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 280 L C 0.526 177.297 176.870 -0.165 0.000 1.094 280 L CA 1.824 56.568 54.840 -0.160 0.000 0.763 280 L CB -1.002 40.994 42.059 -0.105 0.000 0.908 280 L HN 0.813 nan 8.230 nan 0.000 0.437 281 D N -3.032 117.077 120.400 -0.485 0.000 2.926 281 D HA 0.408 5.048 4.640 -0.000 0.000 0.321 281 D C -0.921 175.013 176.300 -0.611 0.000 1.325 281 D CA 0.482 54.331 54.000 -0.252 0.000 0.735 281 D CB 0.401 41.178 40.800 -0.038 0.000 1.291 281 D HN 0.171 nan 8.370 nan 0.000 0.445 282 G N 0.454 109.007 108.800 -0.411 0.000 2.653 282 G HA2 0.274 4.234 3.960 -0.000 0.000 0.656 282 G HA3 0.274 4.234 3.960 -0.000 0.000 0.656 282 G C -0.554 174.106 174.900 -0.400 0.000 1.419 282 G CA 0.080 44.626 45.100 -0.922 0.000 0.862 282 G HN 0.713 nan 8.290 nan 0.000 0.639 283 D N 0.333 120.424 120.400 -0.516 0.000 2.434 283 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 283 D C 1.328 177.470 176.300 -0.264 0.000 1.166 283 D CA 0.537 54.401 54.000 -0.226 0.000 0.830 283 D CB 0.710 41.431 40.800 -0.132 0.000 0.960 283 D HN 0.860 nan 8.370 nan 0.000 0.497 284 A N -0.053 122.641 122.820 -0.210 0.000 2.287 284 A HA 0.581 4.901 4.320 -0.000 0.000 0.214 284 A C 1.153 178.867 177.584 0.216 0.000 1.228 284 A CA 0.402 52.374 52.037 -0.107 0.000 0.939 284 A CB 0.293 19.227 19.000 -0.110 0.000 0.992 284 A HN 0.567 nan 8.150 nan 0.000 0.502 285 G N 0.182 109.097 108.800 0.192 0.000 2.895 285 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 285 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 285 G C -0.507 174.451 174.900 0.097 0.000 1.108 285 G CA -0.181 44.954 45.100 0.059 0.000 0.761 285 G HN 0.504 nan 8.290 nan 0.000 0.611 286 N N 1.396 119.915 118.700 -0.301 0.000 2.671 286 N HA 0.322 5.062 4.740 -0.000 0.000 0.274 286 N C 1.526 176.966 175.510 -0.117 0.000 1.188 286 N CA 0.665 53.648 53.050 -0.112 0.000 1.065 286 N CB 0.414 38.604 38.487 -0.495 0.000 1.415 286 N HN 1.045 nan 8.380 nan 0.000 0.511 287 A N 2.873 125.361 122.820 -0.552 0.000 2.168 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 287 A C 1.350 178.769 177.584 -0.276 0.000 1.152 287 A CA 0.410 51.928 52.037 -0.864 0.000 0.716 287 A CB -0.307 17.390 19.000 -2.172 0.000 0.794 287 A HN 0.507 nan 8.150 nan 0.000 0.465 288 F N 0.456 120.391 119.950 -0.025 0.000 2.187 288 F HA -0.027 4.500 4.527 -0.000 0.000 0.295 288 F C 1.729 177.752 175.800 0.371 0.000 1.091 288 F CA 0.716 58.856 58.000 0.232 0.000 1.308 288 F CB -0.415 38.572 39.000 -0.022 0.000 1.030 288 F HN 0.252 nan 8.300 nan 0.000 0.487 289 D N -0.240 120.479 120.400 0.532 0.000 2.371 289 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 289 D C 1.211 177.657 176.300 0.243 0.000 0.986 289 D CA 1.185 55.410 54.000 0.376 0.000 0.899 289 D CB 0.106 41.093 40.800 0.312 0.000 0.902 289 D HN 0.322 nan 8.370 nan 0.000 0.530 290 G N 0.358 109.297 108.800 0.232 0.000 2.459 290 G HA2 0.029 3.989 3.960 -0.000 0.000 0.685 290 G HA3 0.029 3.989 3.960 -0.000 0.000 0.685 290 G C -1.662 173.302 174.900 0.108 0.000 1.303 290 G CA -0.943 44.250 45.100 0.155 0.000 0.907 290 G HN 0.078 nan 8.290 nan 0.000 0.632 291 F N 1.065 120.899 119.950 -0.194 0.000 2.588 291 F HA 0.576 5.103 4.527 -0.000 0.000 0.318 291 F C -0.578 174.837 175.800 -0.640 0.000 1.155 291 F CA -0.964 56.791 58.000 -0.408 0.000 0.967 291 F CB 2.119 40.806 39.000 -0.520 0.000 1.236 291 F HN 0.652 nan 8.300 nan 0.000 0.455 292 D N 3.970 123.655 120.400 -1.192 0.000 2.390 292 D HA 0.145 4.784 4.640 -0.000 0.000 0.249 292 D C 0.089 175.715 176.300 -1.124 0.000 1.144 292 D CA 0.525 53.989 54.000 -0.894 0.000 0.880 292 D CB 0.545 40.993 40.800 -0.585 0.000 1.182 292 D HN 0.406 nan 8.370 nan 0.000 0.451 293 F N 0.985 120.784 119.950 -0.252 0.000 2.712 293 F HA 0.265 4.792 4.527 -0.000 0.000 0.297 293 F C 2.238 178.007 175.800 -0.052 0.000 1.114 293 F CA 0.331 58.286 58.000 -0.076 0.000 1.305 293 F CB 0.241 39.276 39.000 0.058 0.000 1.086 293 F HN 0.630 nan 8.300 nan 0.000 0.599 294 G N 0.388 109.228 108.800 0.066 0.000 2.199 294 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.254 294 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.254 294 G C 0.836 175.772 174.900 0.060 0.000 0.982 294 G CA 0.764 45.883 45.100 0.032 0.000 0.632 294 G HN 0.342 nan 8.290 nan 0.000 0.529 295 D N 0.288 120.757 120.400 0.116 0.000 2.194 295 D HA 0.324 4.964 4.640 -0.000 0.000 0.204 295 D C 0.941 177.268 176.300 0.046 0.000 0.964 295 D CA 1.432 55.484 54.000 0.087 0.000 0.846 295 D CB 0.199 41.065 40.800 0.111 0.000 0.962 295 D HN 0.538 nan 8.370 nan 0.000 0.490 296 D N -3.021 117.395 120.400 0.026 0.000 2.592 296 D HA 0.264 4.904 4.640 -0.000 0.000 0.263 296 D C -1.984 174.262 176.300 -0.090 0.000 1.132 296 D CA -1.620 52.352 54.000 -0.046 0.000 0.996 296 D CB 1.913 42.654 40.800 -0.099 0.000 1.442 296 D HN -0.324 nan 8.370 nan 0.000 0.486 297 P HA 0.048 nan 4.420 nan 0.000 0.221 297 P C -0.508 176.695 177.300 -0.162 0.000 1.155 297 P CA 0.858 63.882 63.100 -0.127 0.000 0.812 297 P CB 0.326 31.958 31.700 -0.112 0.000 0.801 298 Q N -0.597 119.028 119.800 -0.292 0.000 2.404 298 Q HA 0.148 4.488 4.340 -0.000 0.000 0.368 298 Q C 0.487 176.374 176.000 -0.188 0.000 0.939 298 Q CA -0.017 55.638 55.803 -0.248 0.000 1.099 298 Q CB -0.392 28.172 28.738 -0.290 0.000 1.284 298 Q HN 0.095 nan 8.270 nan 0.000 0.421 299 D N 1.198 121.551 120.400 -0.079 0.000 2.078 299 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 299 D C 1.329 177.692 176.300 0.104 0.000 0.990 299 D CA 1.063 55.111 54.000 0.080 0.000 0.827 299 D CB 0.273 41.110 40.800 0.060 0.000 0.975 299 D HN 0.284 nan 8.370 nan 0.000 0.451 300 K N -0.465 119.940 120.400 0.009 0.000 2.360 300 K HA -0.146 4.173 4.320 -0.000 0.000 0.201 300 K C 1.724 178.428 176.600 0.173 0.000 1.046 300 K CA 0.494 56.804 56.287 0.039 0.000 0.940 300 K CB -0.025 32.469 32.500 -0.010 0.000 0.748 300 K HN 0.070 nan 8.250 nan 0.000 0.465 301 F N -0.847 119.157 119.950 0.090 0.000 2.505 301 F HA 0.032 4.559 4.527 -0.000 0.000 0.289 301 F C 1.081 177.058 175.800 0.295 0.000 1.101 301 F CA 0.290 58.388 58.000 0.162 0.000 1.446 301 F CB 0.200 39.293 39.000 0.155 0.000 1.123 301 F HN -0.061 nan 8.300 nan 0.000 0.564 302 Y N 0.692 121.011 120.300 0.031 0.000 2.578 302 Y HA 0.087 4.637 4.550 -0.000 0.000 0.297 302 Y C 1.785 177.651 175.900 -0.057 0.000 1.176 302 Y CA 0.785 58.864 58.100 -0.036 0.000 1.315 302 Y CB -0.948 37.582 38.460 0.117 0.000 1.031 302 Y HN 0.205 nan 8.280 nan 0.000 0.524 303 T N -5.006 109.616 114.554 0.112 0.000 3.337 303 T HA 0.129 4.479 4.350 -0.000 0.000 0.299 303 T C 0.269 174.947 174.700 -0.036 0.000 0.998 303 T CA -0.286 61.846 62.100 0.054 0.000 0.948 303 T CB -0.328 68.705 68.868 0.274 0.000 1.170 303 T HN -0.010 nan 8.240 nan 0.000 0.508 304 T N 0.984 115.493 114.554 -0.076 0.000 2.743 304 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 304 T C 0.657 175.320 174.700 -0.061 0.000 0.945 304 T CA -0.157 61.955 62.100 0.021 0.000 1.030 304 T CB 0.577 69.460 68.868 0.025 0.000 0.912 304 T HN 0.415 nan 8.240 nan 0.000 0.483 305 H N 3.339 122.529 119.070 0.200 0.000 2.497 305 H HA 0.286 4.842 4.556 -0.000 0.000 0.282 305 H C 0.735 176.036 175.328 -0.044 0.000 1.003 305 H CA -0.124 56.003 56.048 0.132 0.000 1.307 305 H CB 0.044 29.924 29.762 0.196 0.000 1.437 305 H HN 0.378 nan 8.280 nan 0.000 0.544 306 L N 1.048 122.322 121.223 0.085 0.000 2.593 306 L HA 0.088 4.428 4.340 -0.000 0.000 0.287 306 L C 1.425 178.217 176.870 -0.130 0.000 1.243 306 L CA 1.370 56.103 54.840 -0.180 0.000 0.890 306 L CB -0.132 41.746 42.059 -0.301 0.000 1.134 306 L HN 0.593 nan 8.230 nan 0.000 0.502 307 G N 3.335 112.045 108.800 -0.149 0.000 2.245 307 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 307 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 307 G C 0.512 175.432 174.900 0.035 0.000 0.985 307 G CA 0.389 45.474 45.100 -0.026 0.000 0.625 307 G HN 0.575 nan 8.290 nan 0.000 0.536 308 M N 0.589 120.218 119.600 0.048 0.000 2.239 308 M HA 0.408 4.888 4.480 -0.000 0.000 0.348 308 M C 0.909 177.390 176.300 0.302 0.000 1.239 308 M CA -0.391 54.996 55.300 0.146 0.000 1.114 308 M CB 0.332 33.046 32.600 0.191 0.000 1.641 308 M HN 0.088 nan 8.290 nan 0.000 0.453 309 L N 2.541 123.920 121.223 0.260 0.000 2.475 309 L HA 0.303 4.642 4.340 -0.000 0.000 0.253 309 L C -0.190 176.923 176.870 0.406 0.000 1.198 309 L CA 0.184 55.223 54.840 0.333 0.000 0.814 309 L CB -0.126 42.046 42.059 0.188 0.000 1.134 309 L HN 0.444 nan 8.230 nan 0.000 0.478 310 F N 0.140 120.251 119.950 0.268 0.000 2.404 310 F HA 0.468 4.995 4.527 -0.000 0.000 0.345 310 F C 0.220 176.141 175.800 0.201 0.000 1.110 310 F CA 0.227 58.242 58.000 0.024 0.000 1.130 310 F CB 0.922 39.909 39.000 -0.021 0.000 1.129 310 F HN 0.379 nan 8.300 nan 0.000 0.500 311 S N 2.370 117.789 115.700 -0.468 0.000 2.568 311 S HA 0.731 5.201 4.470 -0.000 0.000 0.293 311 S C -0.573 173.816 174.600 -0.351 0.000 1.089 311 S CA -0.706 57.379 58.200 -0.192 0.000 0.945 311 S CB 1.949 65.055 63.200 -0.156 0.000 1.077 311 S HN 0.780 nan 8.310 nan 0.000 0.485 312 T N -1.139 113.386 114.554 -0.049 0.000 2.883 312 T HA 0.547 4.896 4.350 -0.000 0.000 0.296 312 T C -2.627 172.070 174.700 -0.004 0.000 1.117 312 T CA -2.118 59.954 62.100 -0.047 0.000 1.006 312 T CB 1.238 70.217 68.868 0.186 0.000 1.191 312 T HN 0.140 nan 8.240 nan 0.000 0.508 313 P HA -0.211 nan 4.420 nan 0.000 0.220 313 P C 1.083 178.392 177.300 0.014 0.000 1.155 313 P CA 1.569 64.669 63.100 -0.001 0.000 0.880 313 P CB 0.123 31.835 31.700 0.019 0.000 0.790 314 E N -1.138 119.090 120.200 0.047 0.000 2.499 314 E HA 0.060 4.410 4.350 -0.000 0.000 0.199 314 E C 0.167 176.773 176.600 0.009 0.000 1.016 314 E CA -0.090 56.330 56.400 0.033 0.000 0.933 314 E CB -0.023 29.708 29.700 0.052 0.000 1.050 314 E HN 0.117 nan 8.360 nan 0.000 0.462 315 R N 1.324 121.824 120.500 0.000 0.000 2.797 315 R HA 0.113 4.453 4.340 -0.000 0.000 0.274 315 R C -1.380 174.881 176.300 -0.066 0.000 1.652 315 R CA -0.337 55.722 56.100 -0.069 0.000 1.175 315 R CB 0.426 30.645 30.300 -0.136 0.000 1.283 315 R HN -0.089 nan 8.270 nan 0.000 0.513 316 D N 2.100 122.462 120.400 -0.063 0.000 2.338 316 D HA 0.060 4.700 4.640 -0.000 0.000 0.255 316 D C -0.364 175.902 176.300 -0.055 0.000 1.237 316 D CA 0.389 54.358 54.000 -0.052 0.000 0.883 316 D CB 0.724 41.508 40.800 -0.028 0.000 1.087 316 D HN 0.643 nan 8.370 nan 0.000 0.485 317 N N 2.685 121.357 118.700 -0.047 0.000 2.241 317 N HA 0.041 4.781 4.740 -0.000 0.000 0.238 317 N C -0.793 174.715 175.510 -0.005 0.000 1.244 317 N CA -0.553 52.480 53.050 -0.028 0.000 0.880 317 N CB 0.685 39.165 38.487 -0.012 0.000 1.179 317 N HN 0.473 nan 8.380 nan 0.000 0.513 318 D N -0.253 120.138 120.400 -0.015 0.000 2.451 318 D HA 0.154 4.794 4.640 -0.000 0.000 0.259 318 D C 0.026 176.326 176.300 0.001 0.000 1.201 318 D CA -0.299 53.695 54.000 -0.011 0.000 1.028 318 D CB 0.695 41.471 40.800 -0.040 0.000 1.095 318 D HN -0.293 nan 8.370 nan 0.000 0.539 319 K N 0.322 120.712 120.400 -0.018 0.000 2.778 319 K HA 0.215 4.535 4.320 -0.000 0.000 0.238 319 K C -1.264 175.331 176.600 -0.008 0.000 1.233 319 K CA -0.543 55.724 56.287 -0.033 0.000 1.195 319 K CB -0.708 31.739 32.500 -0.089 0.000 1.743 319 K HN 0.541 nan 8.250 nan 0.000 0.418 320 Y N 1.213 121.437 120.300 -0.126 0.000 2.390 320 Y HA 0.019 4.569 4.550 -0.000 0.000 0.324 320 Y C 1.129 176.983 175.900 -0.077 0.000 1.151 320 Y CA -1.032 56.991 58.100 -0.128 0.000 1.053 320 Y CB 1.258 39.633 38.460 -0.142 0.000 1.277 320 Y HN 0.311 nan 8.280 nan 0.000 0.432 321 E N 2.587 122.665 120.200 -0.203 0.000 2.164 321 E HA -0.166 4.184 4.350 -0.000 0.000 0.206 321 E C 0.774 177.431 176.600 0.095 0.000 1.032 321 E CA 1.654 57.995 56.400 -0.099 0.000 0.832 321 E CB -0.442 29.135 29.700 -0.206 0.000 0.742 321 E HN 0.713 nan 8.360 nan 0.000 0.460 322 G N 0.175 109.207 108.800 0.387 0.000 2.583 322 G HA2 0.295 4.255 3.960 -0.000 0.000 0.280 322 G HA3 0.295 4.255 3.960 -0.000 0.000 0.280 322 G C -0.948 174.105 174.900 0.254 0.000 1.376 322 G CA -0.104 45.235 45.100 0.399 0.000 1.043 322 G HN 0.154 nan 8.290 nan 0.000 0.538 323 S N -1.300 114.429 115.700 0.047 0.000 2.528 323 S HA 0.247 4.717 4.470 -0.000 0.000 0.303 323 S C 1.106 175.567 174.600 -0.232 0.000 1.123 323 S CA -0.821 57.333 58.200 -0.077 0.000 1.138 323 S CB -0.191 62.981 63.200 -0.046 0.000 0.984 323 S HN 0.529 nan 8.310 nan 0.000 0.474 324 c N 3.486 121.867 118.600 -0.365 0.000 2.410 324 c HA -0.062 4.508 4.570 -0.000 0.000 0.281 324 c C 2.832 176.756 174.090 -0.278 0.000 1.318 324 c CA 1.107 57.173 56.329 -0.438 0.000 1.776 324 c CB -1.582 40.660 42.510 -0.448 0.000 1.942 324 c HN 0.957 nan 8.230 nan 0.000 0.508 325 A N 0.266 122.963 122.820 -0.206 0.000 1.898 325 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 325 A C 2.144 179.647 177.584 -0.136 0.000 1.181 325 A CA 1.856 53.796 52.037 -0.161 0.000 0.620 325 A CB -0.591 18.317 19.000 -0.154 0.000 0.819 325 A HN 0.710 nan 8.150 nan 0.000 0.442 326 E N -0.640 119.480 120.200 -0.133 0.000 2.216 326 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 326 E C 2.066 178.552 176.600 -0.190 0.000 0.988 326 E CA 0.748 57.082 56.400 -0.110 0.000 0.834 326 E CB -0.103 29.561 29.700 -0.060 0.000 0.772 326 E HN 0.750 nan 8.360 nan 0.000 0.479 327 Q N 0.262 119.877 119.800 -0.308 0.000 2.016 327 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 327 Q C 1.592 177.176 176.000 -0.694 0.000 0.978 327 Q CA 1.493 56.907 55.803 -0.647 0.000 0.833 327 Q CB 0.122 28.451 28.738 -0.682 0.000 0.895 327 Q HN 0.320 nan 8.270 nan 0.000 0.427 328 D N -0.709 119.461 120.400 -0.384 0.000 2.317 328 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 328 D C 0.450 176.681 176.300 -0.114 0.000 0.966 328 D CA 0.969 54.857 54.000 -0.186 0.000 0.876 328 D CB 0.164 40.996 40.800 0.053 0.000 0.927 328 D HN 0.404 nan 8.370 nan 0.000 0.519 329 G N 1.666 110.396 108.800 -0.117 0.000 2.392 329 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.290 329 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.290 329 G C -0.189 174.709 174.900 -0.004 0.000 1.032 329 G CA 0.537 45.603 45.100 -0.057 0.000 1.269 329 G HN 0.584 nan 8.290 nan 0.000 0.511 330 S N -1.232 114.475 115.700 0.012 0.000 2.574 330 S HA 0.595 5.065 4.470 -0.000 0.000 0.331 330 S C 0.307 174.869 174.600 -0.065 0.000 0.901 330 S CA 0.276 58.517 58.200 0.068 0.000 0.834 330 S CB 0.540 63.773 63.200 0.054 0.000 1.102 330 S HN 2.045 nan 8.310 nan 0.000 0.473 331 G N 2.953 111.538 108.800 -0.359 0.000 2.464 331 G HA2 0.363 4.323 3.960 -0.000 0.000 0.231 331 G HA3 0.363 4.323 3.960 -0.000 0.000 0.231 331 G C -0.287 174.094 174.900 -0.865 0.000 1.267 331 G CA 0.300 44.872 45.100 -0.880 0.000 0.863 331 G HN 1.263 nan 8.290 nan 0.000 0.559 332 W N 1.932 122.251 121.300 -1.636 0.000 3.073 332 W HA 0.175 4.835 4.660 -0.000 0.000 0.347 332 W C -1.465 174.387 176.519 -1.111 0.000 1.059 332 W CA -1.413 55.168 57.345 -1.272 0.000 1.075 332 W CB 0.426 29.719 29.460 -0.278 0.000 1.467 332 W HN 0.512 nan 8.180 nan 0.000 0.555 333 W N 5.186 126.170 121.300 -0.526 0.000 2.351 333 W HA 0.216 4.876 4.660 -0.000 0.000 0.421 333 W C 0.058 176.698 176.519 0.202 0.000 1.000 333 W CA -0.143 57.133 57.345 -0.114 0.000 1.610 333 W CB -0.229 29.180 29.460 -0.084 0.000 1.700 333 W HN -0.134 nan 8.180 nan 0.000 0.351 334 M N 2.044 121.758 119.600 0.189 0.000 2.277 334 M HA 0.117 4.597 4.480 -0.000 0.000 0.350 334 M C 0.550 176.873 176.300 0.039 0.000 1.180 334 M CA -0.138 55.233 55.300 0.119 0.000 1.103 334 M CB 1.219 33.794 32.600 -0.041 0.000 1.577 334 M HN 0.299 nan 8.290 nan 0.000 0.459 335 N N 1.502 120.178 118.700 -0.041 0.000 2.297 335 N HA 0.280 5.020 4.740 -0.000 0.000 0.173 335 N C -0.005 175.421 175.510 -0.141 0.000 1.566 335 N CA -0.212 52.768 53.050 -0.116 0.000 1.092 335 N CB 0.847 39.215 38.487 -0.198 0.000 1.459 335 N HN 0.397 nan 8.380 nan 0.000 0.310 336 R N 0.616 120.998 120.500 -0.197 0.000 3.732 336 R HA 0.295 4.635 4.340 -0.000 0.000 0.258 336 R C -0.298 175.925 176.300 -0.128 0.000 1.661 336 R CA 0.033 56.032 56.100 -0.168 0.000 1.424 336 R CB -1.936 28.094 30.300 -0.449 0.000 1.308 336 R HN 0.608 nan 8.270 nan 0.000 0.634 337 c N -1.659 116.808 118.600 -0.222 0.000 2.764 337 c HA -0.231 4.339 4.570 -0.000 0.000 0.155 337 c C -0.527 173.428 174.090 -0.226 0.000 1.151 337 c CA 0.885 56.994 56.329 -0.368 0.000 1.121 337 c CB -1.184 40.965 42.510 -0.602 0.000 3.217 337 c HN 0.858 nan 8.230 nan 0.000 0.995 338 H N -1.390 117.653 119.070 -0.045 0.000 3.024 338 H HA 0.682 5.238 4.556 -0.000 0.000 0.324 338 H C -0.391 175.094 175.328 0.262 0.000 1.347 338 H CA 0.102 56.216 56.048 0.110 0.000 1.182 338 H CB 0.885 30.718 29.762 0.118 0.000 1.889 338 H HN 1.152 nan 8.280 nan 0.000 0.528 339 A N 0.960 124.203 122.820 0.706 0.000 2.312 339 A HA 0.626 4.946 4.320 -0.000 0.000 0.215 339 A C 0.800 178.540 177.584 0.260 0.000 1.256 339 A CA 0.468 52.815 52.037 0.517 0.000 0.966 339 A CB 0.174 19.398 19.000 0.374 0.000 1.053 339 A HN 1.188 nan 8.150 nan 0.000 0.510 340 G N -0.564 108.476 108.800 0.401 0.000 2.753 340 G HA2 0.512 4.472 3.960 -0.000 0.000 0.282 340 G HA3 0.512 4.472 3.960 -0.000 0.000 0.282 340 G C -1.466 173.555 174.900 0.202 0.000 1.512 340 G CA -0.151 45.087 45.100 0.230 0.000 1.076 340 G HN 0.320 nan 8.290 nan 0.000 0.545 341 H N 3.731 122.633 119.070 -0.281 0.000 2.991 341 H HA 0.283 4.839 4.556 -0.000 0.000 0.304 341 H C 0.190 174.992 175.328 -0.877 0.000 1.040 341 H CA -0.756 54.663 56.048 -1.048 0.000 1.410 341 H CB 1.402 30.495 29.762 -1.114 0.000 1.529 341 H HN 0.348 nan 8.280 nan 0.000 0.509 342 L N 3.316 123.857 121.223 -1.136 0.000 2.607 342 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 342 L C 0.849 177.364 176.870 -0.591 0.000 1.123 342 L CA 0.115 54.622 54.840 -0.555 0.000 0.890 342 L CB 0.029 42.049 42.059 -0.065 0.000 1.103 342 L HN 0.512 nan 8.230 nan 0.000 0.468 343 N N 0.443 118.626 118.700 -0.860 0.000 2.214 343 N HA 0.113 4.853 4.740 -0.000 0.000 0.214 343 N C 0.837 175.872 175.510 -0.790 0.000 1.132 343 N CA 0.085 52.765 53.050 -0.617 0.000 0.856 343 N CB 0.580 39.033 38.487 -0.056 0.000 1.020 343 N HN 0.160 nan 8.380 nan 0.000 0.509 344 G N 0.391 108.516 108.800 -1.125 0.000 2.667 344 G HA2 0.058 4.018 3.960 -0.000 0.000 0.250 344 G HA3 0.058 4.018 3.960 -0.000 0.000 0.250 344 G C 0.119 174.728 174.900 -0.485 0.000 1.212 344 G CA -0.423 44.176 45.100 -0.836 0.000 0.874 344 G HN 0.056 nan 8.290 nan 0.000 0.561 345 K N -0.234 119.928 120.400 -0.397 0.000 2.451 345 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 345 K C -0.860 175.414 176.600 -0.544 0.000 1.020 345 K CA 0.093 56.124 56.287 -0.427 0.000 1.008 345 K CB 0.825 33.005 32.500 -0.533 0.000 0.917 345 K HN 0.481 nan 8.250 nan 0.000 0.478 346 Y N 3.863 123.889 120.300 -0.457 0.000 2.613 346 Y HA 0.032 4.582 4.550 -0.000 0.000 0.354 346 Y C -0.877 174.846 175.900 -0.294 0.000 1.063 346 Y CA -0.260 57.630 58.100 -0.351 0.000 1.384 346 Y CB -0.147 38.163 38.460 -0.250 0.000 1.199 346 Y HN 0.341 nan 8.280 nan 0.000 0.517 347 Y N 5.698 125.845 120.300 -0.255 0.000 2.365 347 Y HA 0.211 4.761 4.550 -0.000 0.000 0.340 347 Y C -0.055 175.743 175.900 -0.171 0.000 1.016 347 Y CA -0.613 57.429 58.100 -0.096 0.000 1.196 347 Y CB 0.014 38.352 38.460 -0.203 0.000 1.167 347 Y HN 0.417 nan 8.280 nan 0.000 0.509 348 F N 1.404 121.339 119.950 -0.026 0.000 2.472 348 F HA 0.445 4.972 4.527 -0.000 0.000 0.312 348 F C 1.250 176.590 175.800 -0.767 0.000 1.256 348 F CA 0.279 58.127 58.000 -0.253 0.000 1.275 348 F CB -0.144 38.862 39.000 0.010 0.000 1.228 348 F HN 0.682 nan 8.300 nan 0.000 0.567 349 G N -0.022 108.141 108.800 -1.062 0.000 2.880 349 G HA2 0.064 4.024 3.960 -0.000 0.000 0.617 349 G HA3 0.064 4.024 3.960 -0.000 0.000 0.617 349 G C 0.731 174.809 174.900 -1.370 0.000 1.493 349 G CA -0.455 44.100 45.100 -0.909 0.000 0.916 349 G HN 1.229 nan 8.290 nan 0.000 0.553 350 G N 0.915 109.311 108.800 -0.673 0.000 2.955 350 G HA2 0.061 4.020 3.960 -0.000 0.000 0.210 350 G HA3 0.061 4.020 3.960 -0.000 0.000 0.210 350 G C 0.744 175.563 174.900 -0.136 0.000 1.364 350 G CA 1.798 46.718 45.100 -0.300 0.000 0.788 350 G HN 2.017 nan 8.290 nan 0.000 0.715 351 N N -0.778 117.977 118.700 0.092 0.000 2.249 351 N HA 0.342 5.082 4.740 -0.000 0.000 0.296 351 N C -0.689 174.912 175.510 0.151 0.000 1.051 351 N CA -0.856 52.355 53.050 0.270 0.000 0.815 351 N CB 1.583 40.364 38.487 0.491 0.000 1.487 351 N HN 0.458 nan 8.380 nan 0.000 0.475 352 Y N 0.448 120.704 120.300 -0.073 0.000 2.296 352 Y HA 0.605 5.155 4.550 -0.000 0.000 0.343 352 Y C -0.029 175.855 175.900 -0.027 0.000 1.292 352 Y CA -0.576 57.403 58.100 -0.203 0.000 1.490 352 Y CB 0.433 38.443 38.460 -0.749 0.000 1.359 352 Y HN 0.422 nan 8.280 nan 0.000 0.599 353 R N 0.206 120.580 120.500 -0.211 0.000 2.869 353 R HA 0.296 4.636 4.340 -0.000 0.000 0.263 353 R C -0.294 175.834 176.300 -0.288 0.000 1.066 353 R CA -0.937 54.963 56.100 -0.333 0.000 0.960 353 R CB 1.684 31.838 30.300 -0.243 0.000 1.221 353 R HN 0.917 nan 8.270 nan 0.000 0.474 354 K N -0.455 119.665 120.400 -0.467 0.000 2.493 354 K HA 0.218 4.538 4.320 -0.000 0.000 0.207 354 K C -0.272 176.214 176.600 -0.189 0.000 1.033 354 K CA -0.208 55.913 56.287 -0.277 0.000 1.161 354 K CB 0.173 32.389 32.500 -0.474 0.000 0.873 354 K HN 0.256 nan 8.250 nan 0.000 0.491 355 T N 3.294 117.743 114.554 -0.174 0.000 2.933 355 T HA -0.084 4.266 4.350 -0.000 0.000 0.306 355 T C -0.068 174.583 174.700 -0.082 0.000 1.045 355 T CA 0.530 62.555 62.100 -0.126 0.000 1.143 355 T CB 0.058 68.865 68.868 -0.101 0.000 1.003 355 T HN 0.439 nan 8.240 nan 0.000 0.540 356 D N 0.252 120.604 120.400 -0.080 0.000 2.705 356 D HA -0.143 4.496 4.640 -0.000 0.000 0.240 356 D C 0.001 176.261 176.300 -0.067 0.000 1.137 356 D CA 0.132 54.092 54.000 -0.067 0.000 0.677 356 D CB -1.559 39.207 40.800 -0.057 0.000 1.049 356 D HN 0.460 nan 8.370 nan 0.000 0.427 357 V N 0.944 120.818 119.914 -0.067 0.000 2.969 357 V HA -0.236 3.884 4.120 -0.000 0.000 0.276 357 V C 1.829 177.885 176.094 -0.064 0.000 0.993 357 V CA 1.381 63.655 62.300 -0.044 0.000 1.180 357 V CB -0.379 31.417 31.823 -0.045 0.000 0.804 357 V HN 0.299 nan 8.190 nan 0.000 0.445 358 E N 4.920 125.062 120.200 -0.096 0.000 2.340 358 E HA 0.298 4.648 4.350 -0.000 0.000 0.194 358 E C 0.241 176.613 176.600 -0.380 0.000 0.996 358 E CA 0.613 56.806 56.400 -0.345 0.000 0.869 358 E CB 0.410 29.757 29.700 -0.589 0.000 0.835 358 E HN 0.845 nan 8.360 nan 0.000 0.493 359 F N -3.666 116.234 119.950 -0.082 0.000 3.008 359 F HA 0.117 4.644 4.527 -0.000 0.000 0.337 359 F C -2.586 173.155 175.800 -0.098 0.000 1.105 359 F CA -1.778 56.129 58.000 -0.155 0.000 0.866 359 F CB 0.058 38.858 39.000 -0.334 0.000 1.571 359 F HN -0.296 nan 8.300 nan 0.000 0.448 360 P HA -0.081 nan 4.420 nan 0.000 0.201 360 P C -0.363 177.072 177.300 0.224 0.000 0.995 360 P CA 1.266 64.464 63.100 0.164 0.000 0.866 360 P CB -0.073 31.707 31.700 0.133 0.000 0.652 361 Y N 0.744 121.032 120.300 -0.019 0.000 2.643 361 Y HA -0.140 4.410 4.550 -0.000 0.000 0.062 361 Y C 0.120 176.105 175.900 0.140 0.000 1.809 361 Y CA -0.046 58.010 58.100 -0.073 0.000 1.309 361 Y CB -1.200 37.039 38.460 -0.367 0.000 1.957 361 Y HN 0.400 nan 8.280 nan 0.000 0.277 362 D N 2.038 122.545 120.400 0.179 0.000 3.008 362 D HA 0.099 4.739 4.640 -0.000 0.000 0.312 362 D C 0.611 177.035 176.300 0.207 0.000 1.361 362 D CA 0.181 54.209 54.000 0.046 0.000 0.858 362 D CB 0.044 40.447 40.800 -0.663 0.000 1.098 362 D HN 0.589 nan 8.370 nan 0.000 0.482 363 D N 0.758 121.287 120.400 0.215 0.000 2.133 363 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 363 D C 1.553 177.820 176.300 -0.056 0.000 0.997 363 D CA 1.062 55.118 54.000 0.093 0.000 0.840 363 D CB -0.952 39.864 40.800 0.027 0.000 0.947 363 D HN 0.313 nan 8.370 nan 0.000 0.452 364 G N 0.274 109.001 108.800 -0.122 0.000 3.365 364 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.238 364 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.238 364 G C 0.165 174.894 174.900 -0.286 0.000 1.264 364 G CA -0.267 44.642 45.100 -0.317 0.000 0.876 364 G HN 0.396 nan 8.290 nan 0.000 0.610 365 I N 1.412 121.796 120.570 -0.310 0.000 2.357 365 I HA 0.137 4.307 4.170 -0.000 0.000 0.300 365 I C 0.162 176.225 176.117 -0.090 0.000 1.159 365 I CA -0.032 61.085 61.300 -0.305 0.000 1.339 365 I CB -0.723 37.065 38.000 -0.355 0.000 1.458 365 I HN 0.310 nan 8.210 nan 0.000 0.577 366 I N 2.349 122.929 120.570 0.016 0.000 2.957 366 I HA 0.551 4.721 4.170 -0.000 0.000 0.310 366 I C -0.799 175.538 176.117 0.366 0.000 1.063 366 I CA -0.975 60.526 61.300 0.335 0.000 1.033 366 I CB 1.755 39.851 38.000 0.161 0.000 1.230 366 I HN 0.471 nan 8.210 nan 0.000 0.447 367 W N 3.870 125.166 121.300 -0.008 0.000 1.851 367 W HA 0.471 5.131 4.660 -0.000 0.000 0.303 367 W C 0.659 176.952 176.519 -0.378 0.000 0.969 367 W CA -0.153 57.167 57.345 -0.042 0.000 1.537 367 W CB 1.806 31.414 29.460 0.246 0.000 1.682 367 W HN 1.044 nan 8.180 nan 0.000 0.367 368 A N 1.415 123.935 122.820 -0.499 0.000 1.913 368 A HA -0.443 3.877 4.320 -0.000 0.000 0.236 368 A C 1.920 178.891 177.584 -1.022 0.000 1.760 368 A CA 3.582 55.175 52.037 -0.740 0.000 0.740 368 A CB -1.520 17.072 19.000 -0.681 0.000 0.847 368 A HN 0.771 nan 8.150 nan 0.000 0.508 369 T N -6.573 107.402 114.554 -0.964 0.000 3.202 369 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 369 T C 0.579 175.265 174.700 -0.023 0.000 1.183 369 T CA 1.573 63.326 62.100 -0.579 0.000 1.055 369 T CB -0.336 68.315 68.868 -0.361 0.000 0.898 369 T HN 0.832 nan 8.240 nan 0.000 0.555 370 W N 2.146 123.360 121.300 -0.144 0.000 1.479 370 W HA 0.253 4.913 4.660 -0.000 0.000 0.224 370 W C -0.611 176.132 176.519 0.373 0.000 0.799 370 W CA -0.458 56.997 57.345 0.183 0.000 1.149 370 W CB 0.359 30.046 29.460 0.379 0.000 0.935 370 W HN 0.620 nan 8.180 nan 0.000 0.454 371 H N 0.036 119.078 119.070 -0.046 0.000 2.917 371 H HA 0.113 4.669 4.556 -0.000 0.000 0.272 371 H C -0.508 174.842 175.328 0.037 0.000 1.228 371 H CA -0.429 55.572 56.048 -0.078 0.000 1.614 371 H CB -0.618 29.140 29.762 -0.006 0.000 1.959 371 H HN 0.045 nan 8.280 nan 0.000 0.500 372 D N 2.248 122.697 120.400 0.081 0.000 2.474 372 D HA -0.078 4.562 4.640 -0.000 0.000 0.232 372 D C 1.111 177.477 176.300 0.111 0.000 1.177 372 D CA -0.092 53.995 54.000 0.145 0.000 0.876 372 D CB 1.332 42.270 40.800 0.231 0.000 1.208 372 D HN 0.745 nan 8.370 nan 0.000 0.464 373 R N 0.299 120.811 120.500 0.021 0.000 2.366 373 R HA -0.022 4.317 4.340 -0.000 0.000 0.201 373 R C -0.007 176.057 176.300 -0.393 0.000 1.057 373 R CA 0.135 56.103 56.100 -0.219 0.000 1.086 373 R CB -0.254 29.746 30.300 -0.500 0.000 0.914 373 R HN 0.519 nan 8.270 nan 0.000 0.476 374 W N 0.420 121.747 121.300 0.046 0.000 1.894 374 W HA 0.205 4.865 4.660 -0.000 0.000 0.342 374 W C -1.043 175.509 176.519 0.055 0.000 0.861 374 W CA -1.001 56.184 57.345 -0.267 0.000 2.584 374 W CB 0.431 29.649 29.460 -0.403 0.000 1.373 374 W HN 0.037 nan 8.180 nan 0.000 0.599 375 Y N 1.160 121.668 120.300 0.348 0.000 2.541 375 Y HA 0.332 4.882 4.550 -0.000 0.000 0.350 375 Y C -0.220 175.870 175.900 0.315 0.000 1.075 375 Y CA -0.941 57.342 58.100 0.305 0.000 1.302 375 Y CB 0.396 38.980 38.460 0.206 0.000 1.094 375 Y HN -0.196 nan 8.280 nan 0.000 0.579 376 S N 5.866 121.634 115.700 0.114 0.000 2.510 376 S HA 0.394 4.864 4.470 -0.000 0.000 0.279 376 S C 0.134 174.548 174.600 -0.310 0.000 1.284 376 S CA -0.393 57.736 58.200 -0.117 0.000 1.059 376 S CB -0.073 63.056 63.200 -0.119 0.000 0.901 376 S HN 0.670 nan 8.310 nan 0.000 0.491 377 L N 4.844 125.808 121.223 -0.432 0.000 2.479 377 L HA 0.201 4.541 4.340 -0.000 0.000 0.270 377 L C 1.727 178.187 176.870 -0.683 0.000 1.236 377 L CA -0.046 54.456 54.840 -0.563 0.000 0.823 377 L CB 0.304 42.099 42.059 -0.440 0.000 1.098 377 L HN 0.743 nan 8.230 nan 0.000 0.500 378 K N 1.020 120.774 120.400 -1.077 0.000 2.078 378 K HA 0.156 4.476 4.320 -0.000 0.000 0.203 378 K C 0.392 176.592 176.600 -0.666 0.000 1.043 378 K CA 0.748 56.183 56.287 -1.421 0.000 0.960 378 K CB 0.351 31.721 32.500 -1.882 0.000 0.761 378 K HN 0.482 nan 8.250 nan 0.000 0.448 379 M N -0.078 119.192 119.600 -0.551 0.000 2.716 379 M HA 0.312 4.792 4.480 -0.000 0.000 0.307 379 M C -1.163 174.899 176.300 -0.397 0.000 1.223 379 M CA -0.719 54.327 55.300 -0.423 0.000 0.871 379 M CB 2.674 35.075 32.600 -0.332 0.000 1.739 379 M HN -0.081 nan 8.290 nan 0.000 0.475 380 T N 0.127 114.384 114.554 -0.495 0.000 2.957 380 T HA 0.526 4.876 4.350 -0.000 0.000 0.336 380 T C -1.530 172.911 174.700 -0.432 0.000 1.462 380 T CA -0.707 61.149 62.100 -0.406 0.000 1.073 380 T CB 2.046 70.701 68.868 -0.355 0.000 1.319 380 T HN 0.813 nan 8.240 nan 0.000 0.485 381 T N 1.978 116.382 114.554 -0.250 0.000 3.291 381 T HA 0.600 4.950 4.350 -0.000 0.000 0.344 381 T C -1.710 172.895 174.700 -0.159 0.000 1.293 381 T CA -0.646 61.369 62.100 -0.141 0.000 1.108 381 T CB 0.962 69.834 68.868 0.007 0.000 1.231 381 T HN 0.528 nan 8.240 nan 0.000 0.474 382 M N 5.962 125.488 119.600 -0.124 0.000 2.027 382 M HA 0.402 4.881 4.480 -0.000 0.000 0.329 382 M C -0.079 176.147 176.300 -0.122 0.000 0.971 382 M CA -0.855 54.366 55.300 -0.132 0.000 0.933 382 M CB 1.368 33.928 32.600 -0.066 0.000 1.392 382 M HN 0.524 nan 8.290 nan 0.000 0.394 383 K N 2.352 122.684 120.400 -0.114 0.000 2.118 383 K HA 0.763 5.083 4.320 -0.000 0.000 0.254 383 K C -1.415 175.305 176.600 0.201 0.000 0.961 383 K CA -0.865 55.444 56.287 0.038 0.000 0.876 383 K CB 2.099 34.587 32.500 -0.019 0.000 1.077 383 K HN 0.343 nan 8.250 nan 0.000 0.440 384 L N 2.134 123.536 121.223 0.298 0.000 2.346 384 L HA 0.560 4.900 4.340 -0.000 0.000 0.274 384 L C -0.704 176.385 176.870 0.366 0.000 1.007 384 L CA -0.781 54.237 54.840 0.296 0.000 0.818 384 L CB 1.502 43.590 42.059 0.048 0.000 1.284 384 L HN 0.728 nan 8.230 nan 0.000 0.424 385 L N 3.977 125.352 121.223 0.253 0.000 2.455 385 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 385 L C -2.507 174.297 176.870 -0.110 0.000 0.968 385 L CA -1.734 52.999 54.840 -0.179 0.000 0.827 385 L CB 3.074 44.470 42.059 -1.104 0.000 1.317 385 L HN 0.376 nan 8.230 nan 0.000 0.407 386 P HA 0.024 nan 4.420 nan 0.000 0.261 386 P C 0.396 177.489 177.300 -0.345 0.000 1.183 386 P CA 0.103 62.879 63.100 -0.539 0.000 0.761 386 P CB 0.589 32.032 31.700 -0.429 0.000 0.785 387 M N 4.478 123.888 119.600 -0.317 0.000 2.143 387 M HA -0.121 4.359 4.480 -0.000 0.000 0.258 387 M C 1.375 177.567 176.300 -0.180 0.000 1.071 387 M CA 1.837 57.003 55.300 -0.224 0.000 1.088 387 M CB -1.162 31.276 32.600 -0.271 0.000 1.360 387 M HN 0.396 nan 8.290 nan 0.000 0.404 388 G N 2.063 110.753 108.800 -0.184 0.000 3.003 388 G HA2 0.285 4.245 3.960 -0.000 0.000 0.266 388 G HA3 0.285 4.245 3.960 -0.000 0.000 0.266 388 G C -0.118 174.696 174.900 -0.142 0.000 0.755 388 G CA -0.239 44.781 45.100 -0.134 0.000 2.061 388 G HN 0.275 nan 8.290 nan 0.000 0.599 389 R N -0.086 120.330 120.500 -0.140 0.000 2.741 389 R HA 0.406 4.746 4.340 -0.000 0.000 0.274 389 R C -0.548 175.687 176.300 -0.108 0.000 1.029 389 R CA -0.565 55.449 56.100 -0.143 0.000 0.880 389 R CB 0.896 31.065 30.300 -0.217 0.000 1.264 389 R HN 0.445 nan 8.270 nan 0.000 0.465 390 D N 0.005 120.348 120.400 -0.094 0.000 4.658 390 D HA -0.227 4.413 4.640 -0.000 0.000 0.304 390 D C -0.964 175.319 176.300 -0.028 0.000 2.363 390 D CA 1.385 55.352 54.000 -0.055 0.000 1.179 390 D CB -0.054 40.720 40.800 -0.044 0.000 1.091 390 D HN 0.575 nan 8.370 nan 0.000 1.274 391 L N -2.197 119.021 121.223 -0.008 0.000 0.588 391 L HA -0.141 4.199 4.340 -0.000 0.000 0.356 391 L C 0.293 177.170 176.870 0.010 0.000 1.005 391 L CA 0.759 55.603 54.840 0.008 0.000 1.223 391 L CB -1.248 40.817 42.059 0.010 0.000 0.021 391 L HN 0.780 nan 8.230 nan 0.000 0.093 392 S N -0.092 115.624 115.700 0.026 0.000 2.851 392 S HA 1.026 5.495 4.470 -0.000 0.000 0.317 392 S C -0.145 174.495 174.600 0.066 0.000 1.144 392 S CA -0.219 58.003 58.200 0.038 0.000 0.862 392 S CB 2.578 65.798 63.200 0.033 0.000 1.259 392 S HN 1.704 nan 8.310 nan 0.000 0.564 393 G N 1.015 109.876 108.800 0.102 0.000 2.299 393 G HA2 0.446 4.406 3.960 -0.000 0.000 0.312 393 G HA3 0.446 4.406 3.960 -0.000 0.000 0.312 393 G C -1.382 173.620 174.900 0.170 0.000 1.654 393 G CA -0.841 44.338 45.100 0.132 0.000 0.912 393 G HN 1.224 nan 8.290 nan 0.000 0.667 394 H N 0.720 119.792 119.070 0.003 0.000 2.530 394 H HA 0.736 5.292 4.556 -0.000 0.000 0.246 394 H C 0.247 175.577 175.328 0.004 0.000 1.346 394 H CA -1.001 55.048 56.048 0.003 0.000 1.424 394 H CB 0.786 30.550 29.762 0.003 0.000 1.445 394 H HN 1.669 nan 8.280 nan 0.000 0.511 395 G N -0.657 108.109 108.800 -0.056 0.000 2.339 395 G HA2 0.420 4.380 3.960 -0.000 0.000 0.302 395 G HA3 0.420 4.380 3.960 -0.000 0.000 0.302 395 G C -0.509 174.361 174.900 -0.049 0.000 1.425 395 G CA -0.065 44.986 45.100 -0.080 0.000 0.899 395 G HN 0.899 nan 8.290 nan 0.000 0.619 396 G N -1.303 107.474 108.800 -0.038 0.000 3.249 396 G HA2 0.391 4.351 3.960 -0.000 0.000 0.124 396 G HA3 0.391 4.351 3.960 -0.000 0.000 0.124 396 G C -0.013 174.876 174.900 -0.018 0.000 1.128 396 G CA 0.394 45.480 45.100 -0.024 0.000 1.461 396 G HN 0.797 nan 8.290 nan 0.000 0.683 397 Q N 0.287 120.080 119.800 -0.011 0.000 2.681 397 Q HA 0.252 4.592 4.340 -0.000 0.000 0.286 397 Q C -0.185 175.809 176.000 -0.009 0.000 1.231 397 Q CA 1.057 56.855 55.803 -0.008 0.000 1.043 397 Q CB 0.356 29.091 28.738 -0.005 0.000 1.336 397 Q HN 0.648 nan 8.270 nan 0.000 0.516 398 Q N 0.130 119.926 119.800 -0.006 0.000 2.507 398 Q HA 0.186 4.526 4.340 -0.000 0.000 0.242 398 Q C -1.587 174.411 176.000 -0.003 0.000 0.911 398 Q CA 0.002 55.801 55.803 -0.006 0.000 1.019 398 Q CB 0.850 29.584 28.738 -0.007 0.000 1.523 398 Q HN 0.617 nan 8.270 nan 0.000 0.459 399 Q N 0.000 119.799 119.800 -0.003 0.000 2.315 399 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 399 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 399 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 399 Q HN 0.000 nan 8.270 nan 0.000 0.481