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_I 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 GHG 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 0.000 176.598 176.600 -0.003 0.000 0.988 83 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 83 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 84 T N 0.612 115.164 114.554 -0.003 0.000 3.065 84 T HA 0.114 4.464 4.350 0.000 0.000 0.234 84 T C 1.321 176.019 174.700 -0.004 0.000 1.017 84 T CA 1.289 63.387 62.100 -0.003 0.000 1.292 84 T CB -0.050 68.816 68.868 -0.003 0.000 1.005 84 T HN -0.022 nan 8.240 nan 0.000 0.423 85 V N 2.555 122.467 119.914 -0.004 0.000 3.630 85 V HA 0.038 4.158 4.120 0.000 0.000 0.273 85 V C 2.125 178.217 176.094 -0.004 0.000 1.248 85 V CA 0.682 62.980 62.300 -0.004 0.000 1.170 85 V CB -0.550 31.271 31.823 -0.003 0.000 0.899 85 V HN 0.314 nan 8.190 nan 0.000 0.457 86 Q N 1.018 120.816 119.800 -0.004 0.000 2.137 86 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 86 Q C 2.076 178.073 176.000 -0.004 0.000 0.960 86 Q CA 1.574 57.375 55.803 -0.004 0.000 0.847 86 Q CB -0.014 28.722 28.738 -0.003 0.000 0.915 86 Q HN 0.332 nan 8.270 nan 0.000 0.448 87 K N 0.107 120.505 120.400 -0.005 0.000 2.211 87 K HA 0.158 4.478 4.320 0.000 0.000 0.201 87 K C 1.896 178.492 176.600 -0.007 0.000 1.052 87 K CA 0.510 56.793 56.287 -0.006 0.000 0.973 87 K CB -0.059 32.437 32.500 -0.006 0.000 0.766 87 K HN 0.319 nan 8.250 nan 0.000 0.466 88 I N 1.623 122.189 120.570 -0.006 0.000 3.102 88 I HA -0.203 3.968 4.170 0.000 0.000 0.278 88 I C 1.886 177.999 176.117 -0.007 0.000 1.316 88 I CA 0.665 61.961 61.300 -0.007 0.000 1.425 88 I CB -0.063 37.933 38.000 -0.006 0.000 1.073 88 I HN 0.063 nan 8.210 nan 0.000 0.503 89 L N -0.108 121.111 121.223 -0.006 0.000 2.653 89 L HA 0.095 4.436 4.340 0.000 0.000 0.230 89 L C 2.034 178.901 176.870 -0.006 0.000 1.055 89 L CA 1.134 55.971 54.840 -0.006 0.000 0.880 89 L CB -0.133 41.923 42.059 -0.004 0.000 1.195 89 L HN 0.209 nan 8.230 nan 0.000 0.492 90 E N 0.337 120.534 120.200 -0.006 0.000 2.076 90 E HA -0.176 4.174 4.350 0.000 0.000 0.190 90 E C 1.623 178.218 176.600 -0.009 0.000 0.979 90 E CA 0.835 57.231 56.400 -0.006 0.000 0.807 90 E CB 0.157 29.854 29.700 -0.006 0.000 0.761 90 E HN 0.492 nan 8.360 nan 0.000 0.454 91 E N 0.235 120.429 120.200 -0.010 0.000 2.160 91 E HA -0.182 4.168 4.350 0.000 0.000 0.195 91 E C 2.182 178.773 176.600 -0.015 0.000 0.991 91 E CA 1.216 57.608 56.400 -0.013 0.000 0.810 91 E CB 0.059 29.751 29.700 -0.014 0.000 0.742 91 E HN 0.166 nan 8.360 nan 0.000 0.466 92 V N 1.172 121.079 119.914 -0.012 0.000 2.295 92 V HA -0.268 3.852 4.120 0.000 0.000 0.246 92 V C 2.346 178.433 176.094 -0.012 0.000 1.049 92 V CA 1.741 64.034 62.300 -0.012 0.000 1.024 92 V CB -0.469 31.348 31.823 -0.009 0.000 0.648 92 V HN 0.204 nan 8.190 nan 0.000 0.447 93 R N -0.732 119.762 120.500 -0.009 0.000 2.170 93 R HA -0.167 4.173 4.340 0.000 0.000 0.242 93 R C 2.086 178.380 176.300 -0.010 0.000 1.145 93 R CA 1.340 57.436 56.100 -0.008 0.000 0.984 93 R CB -0.166 30.130 30.300 -0.006 0.000 0.869 93 R HN 0.397 nan 8.270 nan 0.000 0.455 94 I N 0.479 121.041 120.570 -0.013 0.000 2.188 94 I HA -0.210 3.960 4.170 0.000 0.000 0.237 94 I C 2.208 178.310 176.117 -0.026 0.000 1.073 94 I CA 1.263 62.553 61.300 -0.017 0.000 1.359 94 I CB -1.064 36.925 38.000 -0.019 0.000 1.083 94 I HN 0.172 nan 8.210 nan 0.000 0.412 95 L N 0.179 121.383 121.223 -0.032 0.000 2.201 95 L HA -0.146 4.195 4.340 0.000 0.000 0.212 95 L C 2.200 179.051 176.870 -0.033 0.000 1.105 95 L CA 1.067 55.880 54.840 -0.045 0.000 0.775 95 L CB -0.601 41.430 42.059 -0.046 0.000 0.913 95 L HN 0.357 nan 8.230 nan 0.000 0.440 96 E N -0.072 120.116 120.200 -0.020 0.000 2.482 96 E HA -0.183 4.167 4.350 0.000 0.000 0.196 96 E C 2.026 178.622 176.600 -0.006 0.000 1.047 96 E CA 0.264 56.657 56.400 -0.011 0.000 0.869 96 E CB 0.343 30.038 29.700 -0.008 0.000 0.836 96 E HN 0.498 nan 8.360 nan 0.000 0.520 97 Q N -0.128 119.667 119.800 -0.008 0.000 2.499 97 Q HA 0.058 4.398 4.340 0.000 0.000 0.213 97 Q C 2.109 178.111 176.000 0.003 0.000 0.929 97 Q CA 0.008 55.810 55.803 -0.001 0.000 0.904 97 Q CB 0.068 28.805 28.738 -0.002 0.000 1.052 97 Q HN 0.292 nan 8.270 nan 0.000 0.589 98 I N 1.282 121.845 120.570 -0.011 0.000 2.264 98 I HA -0.194 3.976 4.170 0.000 0.000 0.248 98 I C 1.975 178.099 176.117 0.010 0.000 1.111 98 I CA 1.393 62.684 61.300 -0.014 0.000 1.382 98 I CB -0.326 37.631 38.000 -0.071 0.000 1.060 98 I HN 0.431 nan 8.210 nan 0.000 0.418 99 G N -0.430 108.365 108.800 -0.008 0.000 2.708 99 G HA2 -0.086 3.874 3.960 0.000 0.000 0.210 99 G HA3 -0.086 3.874 3.960 0.000 0.000 0.210 99 G C 1.381 176.318 174.900 0.063 0.000 1.141 99 G CA 0.484 45.602 45.100 0.030 0.000 0.788 99 G HN 0.323 nan 8.290 nan 0.000 0.531 100 V N -0.434 119.510 119.914 0.049 0.000 3.523 100 V HA 0.074 4.194 4.120 0.000 0.000 0.255 100 V C 2.546 178.669 176.094 0.049 0.000 1.226 100 V CA 1.331 63.655 62.300 0.040 0.000 1.092 100 V CB 0.821 32.658 31.823 0.023 0.000 0.817 100 V HN 0.415 nan 8.190 nan 0.000 0.458 101 S N -0.524 115.215 115.700 0.065 0.000 2.439 101 S HA -0.114 4.356 4.470 0.000 0.000 0.224 101 S C 1.925 176.585 174.600 0.100 0.000 1.029 101 S CA 0.931 59.171 58.200 0.066 0.000 0.946 101 S CB -0.203 63.035 63.200 0.062 0.000 0.797 101 S HN 0.707 nan 8.310 nan 0.000 0.504 102 H N 0.786 119.853 119.070 -0.004 0.000 2.502 102 H HA 0.221 4.777 4.556 0.000 0.000 0.283 102 H C 1.408 176.730 175.328 -0.009 0.000 1.015 102 H CA 1.441 57.485 56.048 -0.006 0.000 1.298 102 H CB 0.089 29.847 29.762 -0.007 0.000 1.411 102 H HN 0.331 nan 8.280 nan 0.000 0.556 103 D N -1.021 119.430 120.400 0.084 0.000 2.363 103 D HA 0.147 4.787 4.640 0.000 0.000 0.214 103 D C 1.340 177.645 176.300 0.008 0.000 1.093 103 D CA 0.540 54.557 54.000 0.029 0.000 0.837 103 D CB 0.434 41.256 40.800 0.038 0.000 0.948 103 D HN 0.459 nan 8.370 nan 0.000 0.507 104 A N -0.105 122.721 122.820 0.009 0.000 1.993 104 A HA 0.043 4.364 4.320 0.000 0.000 0.207 104 A C 1.974 179.553 177.584 -0.009 0.000 1.224 104 A CA 0.216 52.255 52.037 0.005 0.000 0.749 104 A CB 0.058 19.066 19.000 0.014 0.000 0.884 104 A HN 0.086 nan 8.150 nan 0.000 0.467 105 Q N -0.265 119.519 119.800 -0.026 0.000 2.230 105 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 105 Q C 1.766 177.732 176.000 -0.056 0.000 0.963 105 Q CA 0.968 56.745 55.803 -0.043 0.000 0.866 105 Q CB -0.152 28.544 28.738 -0.071 0.000 0.931 105 Q HN 0.707 nan 8.270 nan 0.000 0.452 106 I N 0.501 121.030 120.570 -0.069 0.000 2.252 106 I HA -0.263 3.907 4.170 0.000 0.000 0.245 106 I C 2.472 178.562 176.117 -0.046 0.000 1.102 106 I CA 1.012 62.268 61.300 -0.073 0.000 1.385 106 I CB -0.080 37.874 38.000 -0.076 0.000 1.064 106 I HN 0.175 nan 8.210 nan 0.000 0.414 107 Q N 1.317 121.101 119.800 -0.026 0.000 2.230 107 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 107 Q C 1.952 177.956 176.000 0.006 0.000 0.963 107 Q CA 1.574 57.373 55.803 -0.008 0.000 0.866 107 Q CB -0.207 28.531 28.738 -0.000 0.000 0.931 107 Q HN 0.497 nan 8.270 nan 0.000 0.452 108 E N -0.645 119.555 120.200 0.001 0.000 2.152 108 E HA -0.130 4.221 4.350 0.000 0.000 0.192 108 E C 1.632 178.247 176.600 0.026 0.000 0.983 108 E CA 0.778 57.186 56.400 0.014 0.000 0.818 108 E CB 0.005 29.708 29.700 0.006 0.000 0.758 108 E HN 0.468 nan 8.360 nan 0.000 0.467 109 L N 0.186 121.415 121.223 0.010 0.000 2.068 109 L HA -0.061 4.280 4.340 0.000 0.000 0.204 109 L C 2.581 179.495 176.870 0.073 0.000 1.076 109 L CA 0.832 55.688 54.840 0.027 0.000 0.753 109 L CB -0.328 41.718 42.059 -0.021 0.000 0.910 109 L HN 0.078 nan 8.230 nan 0.000 0.439 110 S N -0.198 115.517 115.700 0.026 0.000 2.419 110 S HA -0.215 4.255 4.470 0.000 0.000 0.235 110 S C 1.778 176.494 174.600 0.192 0.000 1.019 110 S CA 1.506 59.745 58.200 0.065 0.000 0.982 110 S CB -0.159 63.032 63.200 -0.015 0.000 0.789 110 S HN 0.364 nan 8.310 nan 0.000 0.490 111 E N 1.397 121.674 120.200 0.128 0.000 2.122 111 E HA 0.097 4.447 4.350 0.000 0.000 0.190 111 E C 1.872 178.554 176.600 0.136 0.000 0.977 111 E CA 0.717 57.190 56.400 0.121 0.000 0.820 111 E CB -0.294 29.450 29.700 0.073 0.000 0.770 111 E HN 0.492 nan 8.360 nan 0.000 0.462 112 M N -1.196 118.487 119.600 0.139 0.000 2.254 112 M HA -0.013 4.467 4.480 0.000 0.000 0.265 112 M C 1.698 178.107 176.300 0.181 0.000 1.066 112 M CA 1.403 56.781 55.300 0.130 0.000 1.123 112 M CB -0.157 32.505 32.600 0.104 0.000 1.388 112 M HN 0.334 nan 8.290 nan 0.000 0.425 113 W N 0.688 121.995 121.300 0.012 0.000 2.453 113 W HA -0.040 4.620 4.660 0.000 0.000 0.289 113 W C 2.099 178.631 176.519 0.022 0.000 1.215 113 W CA 1.124 58.475 57.345 0.011 0.000 1.297 113 W CB -0.069 29.392 29.460 0.003 0.000 1.113 113 W HN 0.022 nan 8.180 nan 0.000 0.551 114 R N -0.155 120.527 120.500 0.303 0.000 2.081 114 R HA -0.157 4.184 4.340 0.000 0.000 0.235 114 R C 1.988 178.259 176.300 -0.048 0.000 1.131 114 R CA 1.975 58.127 56.100 0.087 0.000 0.960 114 R CB -0.779 29.643 30.300 0.203 0.000 0.856 114 R HN 0.135 nan 8.270 nan 0.000 0.436 115 V N 1.488 121.415 119.914 0.023 0.000 2.407 115 V HA -0.249 3.871 4.120 0.000 0.000 0.248 115 V C 1.560 177.668 176.094 0.024 0.000 1.055 115 V CA 1.814 64.130 62.300 0.026 0.000 1.049 115 V CB -0.572 31.289 31.823 0.065 0.000 0.662 115 V HN 0.352 nan 8.190 nan 0.000 0.455 116 N N -0.102 118.579 118.700 -0.031 0.000 2.084 116 N HA -0.154 4.586 4.740 0.000 0.000 0.190 116 N C 1.913 177.335 175.510 -0.146 0.000 1.030 116 N CA 1.075 54.087 53.050 -0.063 0.000 0.849 116 N CB -0.360 38.037 38.487 -0.150 0.000 1.012 116 N HN 0.405 nan 8.380 nan 0.000 0.423 117 Q N 0.789 120.375 119.800 -0.356 0.000 2.112 117 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 117 Q C 1.927 177.837 176.000 -0.151 0.000 0.987 117 Q CA 1.392 56.980 55.803 -0.358 0.000 0.858 117 Q CB -0.361 28.053 28.738 -0.539 0.000 0.905 117 Q HN 0.620 nan 8.270 nan 0.000 0.420 118 Q N -0.619 119.124 119.800 -0.096 0.000 2.020 118 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 118 Q C 1.949 177.958 176.000 0.015 0.000 0.982 118 Q CA 1.105 56.882 55.803 -0.044 0.000 0.838 118 Q CB -0.303 28.410 28.738 -0.043 0.000 0.899 118 Q HN 0.210 nan 8.270 nan 0.000 0.423 119 F N 1.030 120.924 119.950 -0.094 0.000 2.043 119 F HA -0.273 4.254 4.527 0.000 0.000 0.297 119 F C 2.297 178.052 175.800 -0.074 0.000 1.121 119 F CA 1.239 59.195 58.000 -0.073 0.000 1.199 119 F CB -0.837 38.122 39.000 -0.069 0.000 0.968 119 F HN -0.100 nan 8.300 nan 0.000 0.478 120 V N -0.664 119.376 119.914 0.210 0.000 2.380 120 V HA -0.348 3.772 4.120 0.000 0.000 0.251 120 V C 2.247 178.374 176.094 0.055 0.000 1.063 120 V CA 2.745 65.092 62.300 0.078 0.000 1.055 120 V CB -0.626 31.174 31.823 -0.037 0.000 0.657 120 V HN 0.535 nan 8.190 nan 0.000 0.455 121 T N -0.124 114.444 114.554 0.022 0.000 2.732 121 T HA -0.171 4.179 4.350 0.000 0.000 0.261 121 T C 1.898 176.601 174.700 0.005 0.000 1.040 121 T CA 1.653 63.753 62.100 -0.001 0.000 1.145 121 T CB -0.336 68.517 68.868 -0.025 0.000 0.866 121 T HN 0.572 nan 8.240 nan 0.000 0.427 122 R N 0.407 120.903 120.500 -0.008 0.000 2.261 122 R HA -0.064 4.276 4.340 0.000 0.000 0.236 122 R C 1.956 178.255 176.300 -0.003 0.000 1.141 122 R CA 1.102 57.177 56.100 -0.041 0.000 1.001 122 R CB -0.289 29.934 30.300 -0.128 0.000 0.866 122 R HN 0.271 nan 8.270 nan 0.000 0.468 123 L N -0.026 121.237 121.223 0.067 0.000 2.408 123 L HA 0.105 4.445 4.340 0.000 0.000 0.215 123 L C 2.060 178.960 176.870 0.049 0.000 1.081 123 L CA 1.047 55.945 54.840 0.097 0.000 0.840 123 L CB 0.193 42.370 42.059 0.197 0.000 1.002 123 L HN 0.135 nan 8.230 nan 0.000 0.468 124 Q N -1.003 118.816 119.800 0.031 0.000 2.435 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.207 124 Q C 1.964 177.967 176.000 0.006 0.000 0.956 124 Q CA 1.168 56.979 55.803 0.013 0.000 0.917 124 Q CB -0.008 28.732 28.738 0.004 0.000 0.997 124 Q HN 0.454 nan 8.270 nan 0.000 0.497 125 Q N -0.353 119.449 119.800 0.004 0.000 2.226 125 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 125 Q C 1.678 177.677 176.000 -0.001 0.000 0.945 125 Q CA 0.970 56.771 55.803 -0.003 0.000 0.861 125 Q CB 0.118 28.849 28.738 -0.010 0.000 0.953 125 Q HN 0.533 nan 8.270 nan 0.000 0.490 126 Q N 0.660 120.462 119.800 0.003 0.000 2.197 126 Q HA -0.146 4.194 4.340 0.000 0.000 0.207 126 Q C 2.227 178.231 176.000 0.007 0.000 0.984 126 Q CA 1.185 56.991 55.803 0.005 0.000 0.869 126 Q CB -0.058 28.688 28.738 0.013 0.000 0.906 126 Q HN 0.344 nan 8.270 nan 0.000 0.426 127 L N 0.075 121.304 121.223 0.009 0.000 1.973 127 L HA -0.174 4.166 4.340 0.000 0.000 0.208 127 L C 2.154 179.026 176.870 0.003 0.000 1.073 127 L CA 1.118 55.962 54.840 0.007 0.000 0.746 127 L CB -0.302 41.761 42.059 0.007 0.000 0.891 127 L HN 0.092 nan 8.230 nan 0.000 0.433 128 V N 0.394 120.308 119.914 0.001 0.000 2.546 128 V HA -0.329 3.791 4.120 0.000 0.000 0.254 128 V C 2.027 178.120 176.094 -0.002 0.000 1.076 128 V CA 1.946 64.245 62.300 -0.001 0.000 1.087 128 V CB -0.744 31.078 31.823 -0.003 0.000 0.674 128 V HN 0.520 nan 8.190 nan 0.000 0.470 129 D N -0.473 119.926 120.400 -0.002 0.000 2.113 129 D HA -0.058 4.583 4.640 0.000 0.000 0.206 129 D C 1.926 178.225 176.300 -0.002 0.000 0.979 129 D CA 0.897 54.895 54.000 -0.003 0.000 0.862 129 D CB -0.396 40.401 40.800 -0.005 0.000 1.013 129 D HN 0.316 nan 8.370 nan 0.000 0.455 130 I N 1.169 121.739 120.570 -0.000 0.000 2.300 130 I HA -0.257 3.913 4.170 0.000 0.000 0.252 130 I C 2.179 178.296 176.117 -0.000 0.000 1.119 130 I CA 1.287 62.587 61.300 0.000 0.000 1.384 130 I CB -0.166 37.836 38.000 0.003 0.000 1.062 130 I HN -0.083 nan 8.210 nan 0.000 0.426 131 R N -0.420 120.080 120.500 -0.000 0.000 2.096 131 R HA -0.236 4.104 4.340 0.000 0.000 0.235 131 R C 2.295 178.594 176.300 -0.002 0.000 1.127 131 R CA 1.636 57.736 56.100 -0.001 0.000 0.968 131 R CB -0.224 30.076 30.300 -0.000 0.000 0.861 131 R HN 0.410 nan 8.270 nan 0.000 0.440 132 Q N -0.383 119.415 119.800 -0.002 0.000 2.033 132 Q HA -0.099 4.242 4.340 0.000 0.000 0.196 132 Q C 2.055 178.053 176.000 -0.003 0.000 0.970 132 Q CA 2.331 58.132 55.803 -0.003 0.000 0.828 132 Q CB -0.562 28.173 28.738 -0.004 0.000 0.895 132 Q HN 0.360 nan 8.270 nan 0.000 0.440 133 T N -1.717 112.835 114.554 -0.003 0.000 2.803 133 T HA -0.147 4.203 4.350 0.000 0.000 0.269 133 T C 1.438 176.136 174.700 -0.003 0.000 1.052 133 T CA 1.575 63.673 62.100 -0.004 0.000 1.136 133 T CB -0.638 68.228 68.868 -0.003 0.000 0.864 133 T HN 0.388 nan 8.240 nan 0.000 0.467 134 C N 1.761 121.060 119.300 -0.002 0.000 2.525 134 C HA 0.483 4.943 4.460 0.000 0.000 0.313 134 C C 2.659 177.648 174.990 -0.002 0.000 1.311 134 C CA -0.280 58.737 59.018 -0.002 0.000 1.725 134 C CB -1.712 26.027 27.740 -0.001 0.000 1.926 134 C HN 0.567 nan 8.230 nan 0.000 0.595 135 S N 1.133 116.831 115.700 -0.003 0.000 2.458 135 S HA -0.006 4.464 4.470 0.000 0.000 0.223 135 S C 1.016 175.614 174.600 -0.003 0.000 1.019 135 S CA 0.140 58.338 58.200 -0.003 0.000 0.937 135 S CB -0.004 63.194 63.200 -0.003 0.000 0.788 135 S HN 0.831 nan 8.310 nan 0.000 0.511 136 R N 2.547 123.044 120.500 -0.004 0.000 2.537 136 R HA 0.387 4.728 4.340 0.000 0.000 0.280 136 R C -2.954 173.343 176.300 -0.004 0.000 1.058 136 R CA -0.930 55.167 56.100 -0.004 0.000 1.057 136 R CB -0.985 29.312 30.300 -0.005 0.000 0.973 136 R HN -0.060 nan 8.270 nan 0.000 0.438 137 P HA 0.209 nan 4.420 nan 0.000 0.276 137 P C -0.380 176.917 177.300 -0.004 0.000 1.261 137 P CA -0.774 62.324 63.100 -0.003 0.000 0.800 137 P CB 0.558 32.256 31.700 -0.003 0.000 1.066 138 C N 0.861 120.159 119.300 -0.003 0.000 2.702 138 C HA 0.067 4.527 4.460 0.000 0.000 0.411 138 C C 0.657 175.644 174.990 -0.005 0.000 1.286 138 C CA -0.390 58.626 59.018 -0.004 0.000 1.979 138 C CB -0.781 26.957 27.740 -0.003 0.000 2.728 138 C HN 0.420 nan 8.230 nan 0.000 0.652 139 Q N 1.743 121.539 119.800 -0.007 0.000 2.279 139 Q HA 0.169 4.509 4.340 0.000 0.000 0.256 139 Q C -0.368 175.627 176.000 -0.009 0.000 0.937 139 Q CA 0.147 55.945 55.803 -0.009 0.000 0.933 139 Q CB 1.030 29.761 28.738 -0.011 0.000 1.189 139 Q HN 0.629 nan 8.270 nan 0.000 0.417 140 D N 2.128 122.522 120.400 -0.009 0.000 2.522 140 D HA 0.015 4.655 4.640 0.000 0.000 0.218 140 D C 1.204 177.496 176.300 -0.015 0.000 1.149 140 D CA -0.069 53.926 54.000 -0.009 0.000 0.981 140 D CB 0.466 41.262 40.800 -0.006 0.000 1.041 140 D HN 0.571 nan 8.370 nan 0.000 0.518 141 T N -0.245 114.300 114.554 -0.016 0.000 2.665 141 T HA -0.236 4.114 4.350 0.000 0.000 0.268 141 T C 1.828 176.511 174.700 -0.028 0.000 1.035 141 T CA 1.733 63.820 62.100 -0.022 0.000 1.151 141 T CB -0.561 68.295 68.868 -0.019 0.000 0.862 141 T HN 0.238 nan 8.240 nan 0.000 0.438 142 T N 2.237 116.776 114.554 -0.024 0.000 2.635 142 T HA -0.036 4.315 4.350 0.000 0.000 0.267 142 T C 2.437 177.113 174.700 -0.040 0.000 1.040 142 T CA 1.807 63.888 62.100 -0.031 0.000 1.156 142 T CB -1.037 67.819 68.868 -0.020 0.000 0.863 142 T HN 0.657 nan 8.240 nan 0.000 0.430 143 A N 1.503 124.307 122.820 -0.027 0.000 2.019 143 A HA -0.131 4.189 4.320 0.000 0.000 0.219 143 A C 2.061 179.624 177.584 -0.034 0.000 1.164 143 A CA 1.954 53.977 52.037 -0.023 0.000 0.644 143 A CB -0.770 18.225 19.000 -0.008 0.000 0.805 143 A HN 0.542 nan 8.150 nan 0.000 0.449 144 N N -0.435 118.242 118.700 -0.038 0.000 2.512 144 N HA -0.053 4.687 4.740 0.000 0.000 0.183 144 N C 0.972 176.442 175.510 -0.068 0.000 1.073 144 N CA 0.944 53.968 53.050 -0.045 0.000 0.911 144 N CB -0.176 38.290 38.487 -0.036 0.000 0.964 144 N HN 0.469 nan 8.380 nan 0.000 0.447 145 K N -0.092 120.259 120.400 -0.083 0.000 2.493 145 K HA 0.243 4.563 4.320 0.000 0.000 0.207 145 K C -0.458 176.026 176.600 -0.192 0.000 1.033 145 K CA -0.072 56.142 56.287 -0.122 0.000 1.161 145 K CB 0.648 33.086 32.500 -0.104 0.000 0.873 145 K HN 0.219 nan 8.250 nan 0.000 0.491 146 I N 1.545 122.014 120.570 -0.168 0.000 2.291 146 I HA 0.046 4.216 4.170 0.000 0.000 0.290 146 I C 0.518 176.497 176.117 -0.230 0.000 1.050 146 I CA -0.403 60.769 61.300 -0.214 0.000 1.245 146 I CB 1.231 39.182 38.000 -0.082 0.000 1.405 146 I HN 0.029 nan 8.210 nan 0.000 0.478 147 S N 7.292 122.723 115.700 -0.448 0.000 2.566 147 S HA 0.130 4.600 4.470 0.000 0.000 0.280 147 S C -1.490 173.036 174.600 -0.124 0.000 1.343 147 S CA -0.615 57.378 58.200 -0.346 0.000 1.036 147 S CB 0.754 63.592 63.200 -0.602 0.000 0.866 147 S HN 0.422 nan 8.310 nan 0.000 0.526 148 P HA 0.288 nan 4.420 nan 0.000 0.251 148 P C -0.350 176.971 177.300 0.035 0.000 1.223 148 P CA 0.172 63.267 63.100 -0.008 0.000 0.796 148 P CB 0.062 31.747 31.700 -0.024 0.000 1.068 149 I N -0.646 119.979 120.570 0.092 0.000 2.638 149 I HA 0.111 4.281 4.170 0.000 0.000 0.286 149 I C 0.750 176.959 176.117 0.152 0.000 1.088 149 I CA 0.469 61.844 61.300 0.124 0.000 1.397 149 I CB 0.744 38.849 38.000 0.175 0.000 1.414 149 I HN -0.085 nan 8.210 nan 0.000 0.566 150 T N 2.010 116.600 114.554 0.061 0.000 2.591 150 T HA 0.856 5.206 4.350 0.000 0.000 0.274 150 T C -0.207 174.474 174.700 -0.031 0.000 0.945 150 T CA -0.613 61.503 62.100 0.027 0.000 1.087 150 T CB 1.925 70.797 68.868 0.006 0.000 1.416 150 T HN 1.013 nan 8.240 nan 0.000 0.514 151 G N -0.278 108.490 108.800 -0.052 0.000 2.350 151 G HA2 0.252 4.212 3.960 0.000 0.000 0.304 151 G HA3 0.252 4.212 3.960 0.000 0.000 0.304 151 G C -0.152 174.705 174.900 -0.071 0.000 1.421 151 G CA -0.532 44.531 45.100 -0.062 0.000 0.934 151 G HN 0.535 nan 8.290 nan 0.000 0.632 152 K N -0.338 120.033 120.400 -0.047 0.000 2.113 152 K HA -0.014 4.306 4.320 0.000 0.000 0.208 152 K C 0.790 177.376 176.600 -0.022 0.000 1.047 152 K CA 2.371 58.643 56.287 -0.024 0.000 0.928 152 K CB -0.174 32.334 32.500 0.013 0.000 0.716 152 K HN 0.774 nan 8.250 nan 0.000 0.446 153 D N -3.288 117.101 120.400 -0.019 0.000 2.838 153 D HA 0.106 4.746 4.640 0.000 0.000 0.334 153 D C 0.187 176.450 176.300 -0.062 0.000 1.315 153 D CA -0.765 53.229 54.000 -0.010 0.000 0.917 153 D CB 0.088 40.968 40.800 0.134 0.000 1.435 153 D HN -0.174 nan 8.370 nan 0.000 0.517 154 c N -0.820 117.743 118.600 -0.062 0.000 2.419 154 c HA -0.068 4.502 4.570 0.000 0.000 0.281 154 c C 2.321 176.315 174.090 -0.160 0.000 1.336 154 c CA 1.264 57.506 56.329 -0.144 0.000 1.770 154 c CB -1.043 41.412 42.510 -0.092 0.000 1.929 154 c HN 0.612 nan 8.230 nan 0.000 0.509 155 Q N 1.317 121.055 119.800 -0.104 0.000 1.990 155 Q HA -0.199 4.142 4.340 0.000 0.000 0.200 155 Q C 2.203 178.130 176.000 -0.122 0.000 0.980 155 Q CA 1.982 57.707 55.803 -0.130 0.000 0.832 155 Q CB -0.727 27.935 28.738 -0.128 0.000 0.897 155 Q HN 0.720 nan 8.270 nan 0.000 0.427 156 Q N -0.726 119.018 119.800 -0.094 0.000 2.173 156 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 156 Q C 1.869 177.807 176.000 -0.103 0.000 0.989 156 Q CA 1.973 57.725 55.803 -0.085 0.000 0.872 156 Q CB -0.097 28.603 28.738 -0.063 0.000 0.909 156 Q HN 0.338 nan 8.270 nan 0.000 0.420 157 V N -0.280 119.548 119.914 -0.144 0.000 2.287 157 V HA -0.276 3.844 4.120 0.000 0.000 0.248 157 V C 2.255 178.239 176.094 -0.184 0.000 1.053 157 V CA 1.712 63.896 62.300 -0.194 0.000 1.027 157 V CB -0.464 31.132 31.823 -0.380 0.000 0.646 157 V HN 0.308 nan 8.190 nan 0.000 0.447 158 V N 0.141 119.941 119.914 -0.189 0.000 2.427 158 V HA -0.216 3.904 4.120 0.000 0.000 0.248 158 V C 2.035 178.072 176.094 -0.096 0.000 1.051 158 V CA 1.982 64.197 62.300 -0.142 0.000 1.048 158 V CB -0.707 31.035 31.823 -0.135 0.000 0.666 158 V HN 0.563 nan 8.190 nan 0.000 0.456 159 D N 0.012 120.356 120.400 -0.093 0.000 2.378 159 D HA -0.080 4.561 4.640 0.000 0.000 0.222 159 D C 1.465 177.731 176.300 -0.056 0.000 0.980 159 D CA 0.904 54.861 54.000 -0.071 0.000 0.907 159 D CB -0.380 40.377 40.800 -0.071 0.000 0.899 159 D HN 0.569 nan 8.370 nan 0.000 0.527 160 N N -1.239 117.427 118.700 -0.058 0.000 2.177 160 N HA 0.249 4.989 4.740 0.000 0.000 0.218 160 N C 0.979 176.475 175.510 -0.024 0.000 1.182 160 N CA 0.227 53.254 53.050 -0.038 0.000 0.882 160 N CB 1.654 40.120 38.487 -0.035 0.000 1.052 160 N HN 0.127 nan 8.380 nan 0.000 0.519 161 G N 0.231 109.014 108.800 -0.028 0.000 2.336 161 G HA2 -0.193 3.768 3.960 0.000 0.000 0.194 161 G HA3 -0.193 3.768 3.960 0.000 0.000 0.194 161 G C 0.442 175.344 174.900 0.003 0.000 0.999 161 G CA -0.441 44.654 45.100 -0.010 0.000 0.669 161 G HN 0.354 nan 8.290 nan 0.000 0.482 162 G N 0.703 109.494 108.800 -0.016 0.000 2.192 162 G HA2 0.368 4.328 3.960 0.000 0.000 0.258 162 G HA3 0.368 4.328 3.960 0.000 0.000 0.258 162 G C 0.690 175.582 174.900 -0.012 0.000 1.185 162 G CA 1.120 46.215 45.100 -0.008 0.000 0.976 162 G HN 0.582 nan 8.290 nan 0.000 0.446 163 K N 1.317 121.744 120.400 0.045 0.000 2.273 163 K HA 0.068 4.388 4.320 0.000 0.000 0.206 163 K C -0.036 176.582 176.600 0.031 0.000 1.072 163 K CA 0.122 56.422 56.287 0.021 0.000 0.953 163 K CB 0.424 32.935 32.500 0.018 0.000 1.043 163 K HN 0.512 nan 8.250 nan 0.000 0.477 164 D N 1.174 121.612 120.400 0.063 0.000 2.229 164 D HA 0.144 4.784 4.640 0.000 0.000 0.249 164 D C -0.698 175.642 176.300 0.067 0.000 1.027 164 D CA -0.204 53.825 54.000 0.048 0.000 0.923 164 D CB 1.928 42.741 40.800 0.022 0.000 1.174 164 D HN 0.005 nan 8.370 nan 0.000 0.443 165 S N -0.167 115.545 115.700 0.019 0.000 2.549 165 S HA 0.569 5.039 4.470 0.000 0.000 0.279 165 S C 0.535 174.991 174.600 -0.240 0.000 1.321 165 S CA -0.173 57.987 58.200 -0.066 0.000 1.054 165 S CB 1.064 64.295 63.200 0.051 0.000 0.899 165 S HN 0.672 nan 8.310 nan 0.000 0.497 166 G N 1.596 110.075 108.800 -0.535 0.000 2.356 166 G HA2 0.329 4.290 3.960 0.000 0.000 0.281 166 G HA3 0.329 4.290 3.960 0.000 0.000 0.281 166 G C -1.773 172.777 174.900 -0.583 0.000 1.246 166 G CA -1.032 43.679 45.100 -0.648 0.000 0.889 166 G HN 0.591 nan 8.290 nan 0.000 0.486 167 L N 0.286 121.248 121.223 -0.434 0.000 2.350 167 L HA 0.697 5.037 4.340 0.000 0.000 0.275 167 L C -0.803 175.832 176.870 -0.392 0.000 1.099 167 L CA -0.491 54.171 54.840 -0.297 0.000 0.808 167 L CB 0.907 42.811 42.059 -0.258 0.000 1.149 167 L HN 0.542 nan 8.230 nan 0.000 0.442 168 Y N 0.595 120.753 120.300 -0.237 0.000 2.609 168 Y HA 0.403 4.953 4.550 0.000 0.000 0.336 168 Y C -0.896 174.882 175.900 -0.202 0.000 1.129 168 Y CA -0.855 57.154 58.100 -0.153 0.000 1.040 168 Y CB 1.537 39.922 38.460 -0.124 0.000 1.310 168 Y HN 0.225 nan 8.280 nan 0.000 0.460 169 Y N 3.187 123.506 120.300 0.031 0.000 2.320 169 Y HA 0.646 5.197 4.550 0.000 0.000 0.334 169 Y C 0.221 176.033 175.900 -0.146 0.000 1.055 169 Y CA -0.761 57.290 58.100 -0.081 0.000 1.143 169 Y CB 1.220 39.632 38.460 -0.078 0.000 1.193 169 Y HN 0.407 nan 8.280 nan 0.000 0.477 170 I N 0.434 120.882 120.570 -0.203 0.000 2.785 170 I HA 0.654 4.825 4.170 0.000 0.000 0.302 170 I C -1.308 174.517 176.117 -0.488 0.000 1.069 170 I CA -1.230 59.890 61.300 -0.301 0.000 1.045 170 I CB 2.524 40.328 38.000 -0.326 0.000 1.236 170 I HN 0.509 nan 8.210 nan 0.000 0.429 171 K N 5.669 125.893 120.400 -0.293 0.000 2.626 171 K HA 0.555 4.875 4.320 0.000 0.000 0.223 171 K C -2.791 173.738 176.600 -0.119 0.000 0.992 171 K CA -1.499 54.650 56.287 -0.230 0.000 1.024 171 K CB 1.502 33.935 32.500 -0.112 0.000 1.225 171 K HN 0.389 nan 8.250 nan 0.000 0.498 172 P HA -0.103 nan 4.420 nan 0.000 0.271 172 P C 0.853 178.165 177.300 0.020 0.000 1.238 172 P CA -0.491 62.616 63.100 0.011 0.000 0.794 172 P CB 0.553 32.305 31.700 0.086 0.000 0.959 173 L N 2.225 123.463 121.223 0.025 0.000 1.929 173 L HA -0.237 4.103 4.340 0.000 0.000 0.229 173 L C 1.665 178.549 176.870 0.024 0.000 1.086 173 L CA 2.148 56.999 54.840 0.019 0.000 0.798 173 L CB -1.200 40.869 42.059 0.018 0.000 0.898 173 L HN 0.230 nan 8.230 nan 0.000 0.436 174 K N 0.796 121.211 120.400 0.024 0.000 2.574 174 K HA 0.116 4.436 4.320 0.000 0.000 0.193 174 K C 0.630 177.263 176.600 0.056 0.000 1.035 174 K CA 0.682 56.990 56.287 0.034 0.000 0.982 174 K CB -1.217 31.301 32.500 0.029 0.000 0.795 174 K HN 0.503 nan 8.250 nan 0.000 0.491 175 A N 2.690 125.553 122.820 0.072 0.000 2.548 175 A HA -0.048 4.273 4.320 0.000 0.000 0.247 175 A C 1.325 178.962 177.584 0.087 0.000 1.067 175 A CA 0.084 52.191 52.037 0.117 0.000 0.757 175 A CB 0.150 19.250 19.000 0.166 0.000 0.996 175 A HN 0.359 nan 8.150 nan 0.000 0.504 176 K N 1.653 122.109 120.400 0.093 0.000 2.243 176 K HA 0.005 4.325 4.320 0.000 0.000 0.201 176 K C 0.556 177.197 176.600 0.068 0.000 1.051 176 K CA 0.942 57.270 56.287 0.069 0.000 0.970 176 K CB 0.270 32.808 32.500 0.063 0.000 0.755 176 K HN 0.693 nan 8.250 nan 0.000 0.465 177 Q N 1.878 121.741 119.800 0.104 0.000 2.295 177 Q HA 0.272 4.612 4.340 0.000 0.000 0.259 177 Q C -2.638 173.458 176.000 0.159 0.000 0.966 177 Q CA -2.439 53.425 55.803 0.102 0.000 0.763 177 Q CB 2.206 31.004 28.738 0.100 0.000 1.283 177 Q HN -0.022 nan 8.270 nan 0.000 0.445 178 P HA -0.032 nan 4.420 nan 0.000 0.266 178 P C -1.013 176.413 177.300 0.210 0.000 1.186 178 P CA 0.471 63.585 63.100 0.022 0.000 0.767 178 P CB 0.131 31.820 31.700 -0.018 0.000 0.820 179 F N 0.376 120.428 119.950 0.170 0.000 2.611 179 F HA 0.623 5.150 4.527 0.000 0.000 0.324 179 F C -0.727 174.989 175.800 -0.139 0.000 1.061 179 F CA -2.028 56.023 58.000 0.085 0.000 0.954 179 F CB 0.448 39.434 39.000 -0.023 0.000 1.301 179 F HN 0.079 nan 8.300 nan 0.000 0.482 180 L N 3.126 124.233 121.223 -0.192 0.000 2.349 180 L HA 0.731 5.072 4.340 0.000 0.000 0.275 180 L C -0.428 176.362 176.870 -0.133 0.000 1.115 180 L CA -0.344 54.181 54.840 -0.526 0.000 0.820 180 L CB 1.202 42.870 42.059 -0.650 0.000 1.135 180 L HN 0.768 nan 8.230 nan 0.000 0.445 181 V N 1.749 121.586 119.914 -0.129 0.000 3.147 181 V HA 0.526 4.647 4.120 0.000 0.000 0.306 181 V C -1.073 175.025 176.094 0.006 0.000 1.209 181 V CA -1.006 61.284 62.300 -0.016 0.000 1.023 181 V CB 1.563 33.441 31.823 0.091 0.000 1.059 181 V HN 0.630 nan 8.190 nan 0.000 0.435 182 F N 2.817 122.714 119.950 -0.088 0.000 2.391 182 F HA 0.733 5.261 4.527 0.000 0.000 0.359 182 F C 0.148 175.981 175.800 0.056 0.000 1.122 182 F CA -0.833 57.152 58.000 -0.025 0.000 1.120 182 F CB 0.378 39.334 39.000 -0.073 0.000 1.142 182 F HN 0.768 nan 8.300 nan 0.000 0.483 183 c N 5.923 124.427 118.600 -0.161 0.000 2.347 183 c HA 0.321 4.891 4.570 0.000 0.000 0.353 183 c C 0.194 174.267 174.090 -0.028 0.000 1.273 183 c CA -0.710 55.582 56.329 -0.062 0.000 1.861 183 c CB 0.129 42.457 42.510 -0.303 0.000 2.420 183 c HN 0.803 nan 8.230 nan 0.000 0.542 184 E N 3.166 123.525 120.200 0.264 0.000 2.134 184 E HA 0.534 4.885 4.350 0.000 0.000 0.278 184 E C -1.150 175.596 176.600 0.243 0.000 0.959 184 E CA -0.280 56.316 56.400 0.327 0.000 0.783 184 E CB 0.625 30.532 29.700 0.346 0.000 1.095 184 E HN 0.640 nan 8.360 nan 0.000 0.399 185 I N 4.628 125.284 120.570 0.142 0.000 2.382 185 I HA 0.228 4.398 4.170 0.000 0.000 0.286 185 I C 0.520 176.702 176.117 0.108 0.000 1.002 185 I CA -0.414 60.941 61.300 0.092 0.000 1.135 185 I CB 1.483 39.484 38.000 0.000 0.000 1.288 185 I HN 0.606 nan 8.210 nan 0.000 0.448 186 E N 4.563 124.849 120.200 0.142 0.000 3.310 186 E HA 0.239 4.590 4.350 0.000 0.000 0.428 186 E C 0.131 176.759 176.600 0.048 0.000 0.365 186 E CA -0.632 55.835 56.400 0.111 0.000 2.592 186 E CB 0.364 30.176 29.700 0.186 0.000 2.230 186 E HN 0.501 nan 8.360 nan 0.000 0.451 187 N N 0.976 119.699 118.700 0.037 0.000 3.105 187 N HA 0.044 4.784 4.740 0.000 0.000 0.309 187 N C 0.123 175.624 175.510 -0.014 0.000 1.291 187 N CA 0.724 53.778 53.050 0.006 0.000 1.153 187 N CB 0.437 38.926 38.487 0.003 0.000 1.447 187 N HN 0.679 nan 8.380 nan 0.000 0.555 188 G N 0.792 109.579 108.800 -0.021 0.000 2.141 188 G HA2 -0.247 3.713 3.960 0.000 0.000 0.231 188 G HA3 -0.247 3.713 3.960 0.000 0.000 0.231 188 G C -0.368 174.481 174.900 -0.084 0.000 0.984 188 G CA -0.482 44.590 45.100 -0.047 0.000 0.660 188 G HN 0.481 nan 8.290 nan 0.000 0.525 189 N N -0.096 118.550 118.700 -0.091 0.000 2.362 189 N HA 0.578 5.318 4.740 0.000 0.000 0.298 189 N C 0.314 175.711 175.510 -0.188 0.000 1.048 189 N CA 0.195 53.124 53.050 -0.202 0.000 0.858 189 N CB 1.779 40.071 38.487 -0.326 0.000 1.218 189 N HN 0.384 nan 8.380 nan 0.000 0.488 190 G N 1.144 109.800 108.800 -0.240 0.000 3.058 190 G HA2 0.170 4.130 3.960 0.000 0.000 0.316 190 G HA3 0.170 4.130 3.960 0.000 0.000 0.316 190 G C -0.978 173.853 174.900 -0.115 0.000 0.951 190 G CA -0.575 44.429 45.100 -0.160 0.000 1.535 190 G HN 0.523 nan 8.290 nan 0.000 0.500 191 W N 2.022 123.313 121.300 -0.014 0.000 2.485 191 W HA 0.351 5.011 4.660 0.000 0.000 0.315 191 W C 1.038 177.580 176.519 0.039 0.000 1.304 191 W CA -0.436 56.922 57.345 0.022 0.000 1.345 191 W CB 1.258 30.734 29.460 0.027 0.000 1.368 191 W HN 0.338 nan 8.180 nan 0.000 0.497 192 T N 3.298 118.014 114.554 0.269 0.000 2.811 192 T HA 0.336 4.686 4.350 0.000 0.000 0.309 192 T C -0.181 174.632 174.700 0.190 0.000 1.005 192 T CA -0.733 61.474 62.100 0.179 0.000 0.955 192 T CB -0.071 68.845 68.868 0.079 0.000 0.970 192 T HN 0.117 nan 8.240 nan 0.000 0.496 193 V N 7.574 127.632 119.914 0.240 0.000 2.540 193 V HA 0.045 4.165 4.120 0.000 0.000 0.297 193 V C 1.346 177.535 176.094 0.158 0.000 1.024 193 V CA -0.170 62.252 62.300 0.204 0.000 1.105 193 V CB 0.071 32.075 31.823 0.301 0.000 0.938 193 V HN 0.825 nan 8.190 nan 0.000 0.482 194 I N 2.243 122.813 120.570 -0.000 0.000 2.810 194 I HA 0.148 4.318 4.170 0.000 0.000 0.262 194 I C 0.852 176.776 176.117 -0.321 0.000 1.131 194 I CA 1.218 62.414 61.300 -0.174 0.000 1.453 194 I CB -0.016 37.822 38.000 -0.270 0.000 1.161 194 I HN 0.734 nan 8.210 nan 0.000 0.444 195 Q N 0.163 119.775 119.800 -0.313 0.000 2.511 195 Q HA 0.262 4.603 4.340 0.000 0.000 0.289 195 Q C -1.676 174.047 176.000 -0.461 0.000 1.021 195 Q CA -0.403 55.135 55.803 -0.443 0.000 0.785 195 Q CB 2.973 31.741 28.738 0.051 0.000 1.472 195 Q HN 0.295 nan 8.270 nan 0.000 0.411 196 H N 1.490 120.140 119.070 -0.700 0.000 3.129 196 H HA 0.420 4.976 4.556 0.000 0.000 0.342 196 H C -1.663 173.518 175.328 -0.244 0.000 1.092 196 H CA -0.360 55.422 56.048 -0.444 0.000 1.310 196 H CB 1.756 31.248 29.762 -0.451 0.000 1.932 196 H HN 0.570 nan 8.280 nan 0.000 0.507 197 R N 1.530 121.645 120.500 -0.643 0.000 2.589 197 R HA 0.302 4.642 4.340 0.000 0.000 0.293 197 R C -0.255 175.811 176.300 -0.390 0.000 0.963 197 R CA -0.230 55.644 56.100 -0.377 0.000 0.905 197 R CB 0.607 30.709 30.300 -0.329 0.000 1.144 197 R HN 0.831 nan 8.270 nan 0.000 0.459 198 H N -0.441 118.453 119.070 -0.293 0.000 3.710 198 H HA 0.160 4.716 4.556 0.000 0.000 0.245 198 H C -0.836 174.274 175.328 -0.363 0.000 1.011 198 H CA 0.564 56.495 56.048 -0.196 0.000 1.098 198 H CB 0.880 30.698 29.762 0.093 0.000 1.406 198 H HN 0.727 nan 8.280 nan 0.000 0.657 199 D N -1.669 118.299 120.400 -0.719 0.000 3.181 199 D HA 0.134 4.774 4.640 0.000 0.000 0.285 199 D C 0.878 176.503 176.300 -1.126 0.000 1.636 199 D CA 0.305 53.754 54.000 -0.918 0.000 0.848 199 D CB -0.677 39.996 40.800 -0.212 0.000 1.521 199 D HN 0.379 nan 8.370 nan 0.000 0.485 200 G N 1.116 108.894 108.800 -1.704 0.000 2.422 200 G HA2 -0.299 3.661 3.960 0.000 0.000 0.301 200 G HA3 -0.299 3.661 3.960 0.000 0.000 0.301 200 G C 0.914 175.775 174.900 -0.064 0.000 0.981 200 G CA 1.043 45.768 45.100 -0.625 0.000 0.994 200 G HN 0.957 nan 8.290 nan 0.000 0.514 201 S N -2.615 113.057 115.700 -0.046 0.000 2.540 201 S HA 0.484 4.954 4.470 0.000 0.000 0.218 201 S C 0.446 175.104 174.600 0.095 0.000 0.977 201 S CA 0.410 58.645 58.200 0.058 0.000 0.918 201 S CB 1.090 64.311 63.200 0.036 0.000 0.806 201 S HN 0.696 nan 8.310 nan 0.000 0.496 202 V N 3.392 123.399 119.914 0.154 0.000 2.376 202 V HA 0.396 4.516 4.120 0.000 0.000 0.287 202 V C -0.376 175.829 176.094 0.185 0.000 1.015 202 V CA -1.071 61.339 62.300 0.182 0.000 0.834 202 V CB 1.329 33.302 31.823 0.250 0.000 1.001 202 V HN 0.375 nan 8.190 nan 0.000 0.428 203 N N 3.316 122.057 118.700 0.068 0.000 2.434 203 N HA 0.089 4.829 4.740 0.000 0.000 0.268 203 N C 0.175 175.646 175.510 -0.065 0.000 1.256 203 N CA 0.308 53.383 53.050 0.041 0.000 0.914 203 N CB 0.449 38.924 38.487 -0.020 0.000 1.088 203 N HN 0.547 nan 8.380 nan 0.000 0.478 204 F N 0.902 120.827 119.950 -0.042 0.000 2.732 204 F HA 0.115 4.642 4.527 0.000 0.000 0.303 204 F C 1.074 176.847 175.800 -0.044 0.000 1.110 204 F CA 0.095 58.078 58.000 -0.029 0.000 1.355 204 F CB 0.248 39.311 39.000 0.106 0.000 1.081 204 F HN 0.257 nan 8.300 nan 0.000 0.565 205 T N 3.478 118.052 114.554 0.033 0.000 3.455 205 T HA 0.242 4.592 4.350 0.000 0.000 0.286 205 T C 0.304 174.970 174.700 -0.056 0.000 1.157 205 T CA -0.265 61.856 62.100 0.034 0.000 1.090 205 T CB -0.327 68.549 68.868 0.014 0.000 1.112 205 T HN -0.130 nan 8.240 nan 0.000 0.779 206 R N 2.373 122.868 120.500 -0.008 0.000 2.854 206 R HA 0.412 4.752 4.340 0.000 0.000 0.271 206 R C 0.261 176.660 176.300 0.166 0.000 0.996 206 R CA -1.090 54.932 56.100 -0.129 0.000 0.961 206 R CB 0.944 30.808 30.300 -0.725 0.000 1.182 206 R HN 0.592 nan 8.270 nan 0.000 0.479 207 D N -0.104 120.366 120.400 0.117 0.000 2.380 207 D HA -0.080 4.560 4.640 0.000 0.000 0.254 207 D C 0.681 177.206 176.300 0.376 0.000 1.288 207 D CA -0.524 53.609 54.000 0.222 0.000 1.008 207 D CB 0.976 41.873 40.800 0.162 0.000 1.099 207 D HN 0.460 nan 8.370 nan 0.000 0.537 208 W N 0.464 121.879 121.300 0.191 0.000 2.352 208 W HA -0.253 4.407 4.660 0.000 0.000 0.322 208 W C 2.139 178.810 176.519 0.253 0.000 1.208 208 W CA 2.279 59.767 57.345 0.239 0.000 1.286 208 W CB -0.551 29.004 29.460 0.158 0.000 1.167 208 W HN 0.273 nan 8.180 nan 0.000 0.469 209 V N 0.851 120.969 119.914 0.339 0.000 2.370 209 V HA -0.311 3.809 4.120 0.000 0.000 0.252 209 V C 2.401 178.555 176.094 0.100 0.000 1.068 209 V CA 3.233 65.644 62.300 0.186 0.000 1.061 209 V CB -1.172 30.770 31.823 0.199 0.000 0.656 209 V HN 0.279 nan 8.190 nan 0.000 0.455 210 S N -1.288 114.487 115.700 0.125 0.000 2.382 210 S HA -0.188 4.283 4.470 0.000 0.000 0.228 210 S C 1.805 176.524 174.600 0.198 0.000 1.027 210 S CA 1.877 60.135 58.200 0.095 0.000 0.991 210 S CB -0.607 62.571 63.200 -0.037 0.000 0.823 210 S HN 0.817 nan 8.310 nan 0.000 0.469 211 Y N 1.829 122.213 120.300 0.139 0.000 2.395 211 Y HA 0.076 4.626 4.550 0.000 0.000 0.293 211 Y C 2.468 178.330 175.900 -0.063 0.000 1.123 211 Y CA 1.378 59.572 58.100 0.156 0.000 1.227 211 Y CB -0.065 38.383 38.460 -0.020 0.000 1.012 211 Y HN 0.384 nan 8.280 nan 0.000 0.552 212 R N -0.349 120.091 120.500 -0.100 0.000 2.161 212 R HA -0.025 4.315 4.340 0.000 0.000 0.213 212 R C 1.306 177.528 176.300 -0.131 0.000 1.055 212 R CA 1.188 57.163 56.100 -0.207 0.000 0.996 212 R CB -0.083 30.124 30.300 -0.154 0.000 0.901 212 R HN 0.083 nan 8.270 nan 0.000 0.456 213 E N 0.728 120.896 120.200 -0.054 0.000 2.140 213 E HA 0.177 4.528 4.350 0.000 0.000 0.191 213 E C 0.759 177.288 176.600 -0.118 0.000 0.973 213 E CA 1.119 57.478 56.400 -0.069 0.000 0.829 213 E CB 0.460 30.152 29.700 -0.014 0.000 0.781 213 E HN 0.522 nan 8.360 nan 0.000 0.466 214 G N 0.733 109.496 108.800 -0.061 0.000 2.515 214 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 214 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 214 G C -0.743 174.105 174.900 -0.086 0.000 1.274 214 G CA -0.501 44.486 45.100 -0.188 0.000 0.874 214 G HN 0.157 nan 8.290 nan 0.000 0.631 215 F N -1.918 117.947 119.950 -0.141 0.000 2.858 215 F HA 0.906 5.433 4.527 0.000 0.000 0.319 215 F C 0.653 176.346 175.800 -0.180 0.000 1.166 215 F CA -0.064 57.802 58.000 -0.222 0.000 0.899 215 F CB 0.801 39.622 39.000 -0.298 0.000 1.332 215 F HN 2.561 nan 8.300 nan 0.000 0.461 216 G N -0.123 108.679 108.800 0.002 0.000 2.610 216 G HA2 0.113 4.074 3.960 0.000 0.000 0.304 216 G HA3 0.113 4.074 3.960 0.000 0.000 0.304 216 G C -2.210 172.555 174.900 -0.226 0.000 1.309 216 G CA -0.731 44.404 45.100 0.058 0.000 0.906 216 G HN 1.172 nan 8.290 nan 0.000 0.521 217 Y N -1.006 119.347 120.300 0.088 0.000 2.485 217 Y HA 0.744 5.294 4.550 0.000 0.000 0.345 217 Y C 0.830 176.631 175.900 -0.166 0.000 0.998 217 Y CA -0.975 57.108 58.100 -0.030 0.000 1.059 217 Y CB 1.981 40.440 38.460 -0.001 0.000 1.234 217 Y HN 0.580 nan 8.280 nan 0.000 0.461 218 L N 2.172 123.314 121.223 -0.135 0.000 2.332 218 L HA 0.980 5.320 4.340 0.000 0.000 0.269 218 L C -0.208 176.614 176.870 -0.080 0.000 1.016 218 L CA -0.819 53.852 54.840 -0.282 0.000 0.809 218 L CB 1.814 43.667 42.059 -0.344 0.000 1.280 218 L HN 0.826 nan 8.230 nan 0.000 0.447 219 A N 1.397 124.200 122.820 -0.028 0.000 2.536 219 A HA 0.620 4.940 4.320 0.000 0.000 0.293 219 A C -2.599 175.044 177.584 0.099 0.000 1.119 219 A CA -0.770 51.276 52.037 0.016 0.000 0.654 219 A CB 0.824 19.821 19.000 -0.005 0.000 1.291 219 A HN 0.474 nan 8.150 nan 0.000 0.439 220 P HA 0.050 nan 4.420 nan 0.000 0.241 220 P C 0.922 178.348 177.300 0.211 0.000 1.191 220 P CA 1.928 65.061 63.100 0.054 0.000 0.771 220 P CB 0.281 31.973 31.700 -0.013 0.000 0.929 221 T N -5.463 109.234 114.554 0.238 0.000 3.016 221 T HA 0.227 4.577 4.350 0.000 0.000 0.271 221 T C 0.525 175.177 174.700 -0.080 0.000 0.968 221 T CA -0.406 61.814 62.100 0.200 0.000 0.891 221 T CB -0.450 68.440 68.868 0.038 0.000 1.149 221 T HN -0.131 nan 8.240 nan 0.000 0.524 222 L N 2.264 123.264 121.223 -0.371 0.000 3.468 222 L HA -0.129 4.211 4.340 0.000 0.000 0.537 222 L C 0.431 176.829 176.870 -0.787 0.000 1.321 222 L CA 1.362 55.659 54.840 -0.905 0.000 0.899 222 L CB -1.883 39.287 42.059 -1.482 0.000 1.635 222 L HN 0.731 nan 8.230 nan 0.000 0.856 223 T N -3.134 111.029 114.554 -0.650 0.000 3.541 223 T HA 0.447 4.797 4.350 0.000 0.000 0.309 223 T C 0.280 174.553 174.700 -0.711 0.000 0.973 223 T CA 0.290 61.744 62.100 -1.076 0.000 0.993 223 T CB 0.417 68.956 68.868 -0.548 0.000 1.206 223 T HN 0.661 nan 8.240 nan 0.000 0.489 224 T N 0.953 115.308 114.554 -0.332 0.000 2.907 224 T HA 0.535 4.885 4.350 0.000 0.000 0.292 224 T C -1.374 173.496 174.700 0.283 0.000 1.043 224 T CA -0.514 61.591 62.100 0.008 0.000 1.003 224 T CB 1.929 70.835 68.868 0.062 0.000 1.084 224 T HN 0.344 nan 8.240 nan 0.000 0.483 225 E N 2.455 122.870 120.200 0.359 0.000 2.242 225 E HA 0.685 5.036 4.350 0.000 0.000 0.275 225 E C -0.841 176.092 176.600 0.554 0.000 1.002 225 E CA -0.653 56.007 56.400 0.433 0.000 0.841 225 E CB 1.359 31.299 29.700 0.400 0.000 1.109 225 E HN 0.591 nan 8.360 nan 0.000 0.394 226 F N -1.631 118.516 119.950 0.329 0.000 2.944 226 F HA 0.438 4.965 4.527 0.000 0.000 0.324 226 F C -2.162 173.703 175.800 0.109 0.000 1.151 226 F CA -1.316 56.724 58.000 0.067 0.000 0.883 226 F CB 1.161 40.126 39.000 -0.058 0.000 1.341 226 F HN 0.562 nan 8.300 nan 0.000 0.456 227 W N 4.502 125.538 121.300 -0.441 0.000 2.563 227 W HA 0.364 5.024 4.660 0.000 0.000 0.301 227 W C -0.100 176.183 176.519 -0.393 0.000 1.006 227 W CA -0.876 56.164 57.345 -0.508 0.000 1.382 227 W CB 1.804 30.657 29.460 -1.012 0.000 1.262 227 W HN 0.893 nan 8.180 nan 0.000 0.403 228 L N 4.942 125.913 121.223 -0.419 0.000 2.030 228 L HA -0.010 4.331 4.340 0.000 0.000 0.222 228 L C 0.856 177.408 176.870 -0.530 0.000 1.082 228 L CA 3.172 57.787 54.840 -0.374 0.000 0.785 228 L CB -0.723 41.136 42.059 -0.333 0.000 0.895 228 L HN 0.634 nan 8.230 nan 0.000 0.439 229 G N -2.490 105.864 108.800 -0.744 0.000 2.326 229 G HA2 -0.103 3.858 3.960 0.000 0.000 0.299 229 G HA3 -0.103 3.858 3.960 0.000 0.000 0.299 229 G C -0.040 174.566 174.900 -0.490 0.000 1.643 229 G CA -0.020 44.801 45.100 -0.466 0.000 0.916 229 G HN 0.248 nan 8.290 nan 0.000 0.700 230 N N -0.097 118.360 118.700 -0.405 0.000 2.120 230 N HA -0.157 4.583 4.740 0.000 0.000 0.188 230 N C 1.965 176.976 175.510 -0.832 0.000 1.024 230 N CA 1.412 54.005 53.050 -0.761 0.000 0.852 230 N CB 0.113 37.819 38.487 -1.302 0.000 1.003 230 N HN 0.591 nan 8.380 nan 0.000 0.424 231 E N 1.856 121.725 120.200 -0.552 0.000 2.051 231 E HA -0.147 4.203 4.350 0.000 0.000 0.192 231 E C 1.515 178.027 176.600 -0.146 0.000 0.991 231 E CA 1.501 57.780 56.400 -0.201 0.000 0.799 231 E CB 0.101 29.782 29.700 -0.033 0.000 0.748 231 E HN 0.244 nan 8.360 nan 0.000 0.449 232 K N 0.130 120.345 120.400 -0.309 0.000 2.002 232 K HA -0.090 4.231 4.320 0.000 0.000 0.209 232 K C 2.357 178.844 176.600 -0.188 0.000 1.048 232 K CA 1.665 57.731 56.287 -0.367 0.000 0.930 232 K CB -0.400 31.545 32.500 -0.924 0.000 0.714 232 K HN 0.178 nan 8.250 nan 0.000 0.438 233 I N 0.991 121.413 120.570 -0.245 0.000 2.236 233 I HA -0.343 3.827 4.170 0.000 0.000 0.249 233 I C 2.689 178.796 176.117 -0.016 0.000 1.102 233 I CA 1.571 62.790 61.300 -0.135 0.000 1.365 233 I CB -0.449 37.457 38.000 -0.158 0.000 1.051 233 I HN 0.298 nan 8.210 nan 0.000 0.420 234 H N 1.366 120.365 119.070 -0.117 0.000 2.293 234 H HA -0.139 4.417 4.556 0.000 0.000 0.300 234 H C 2.129 177.475 175.328 0.029 0.000 1.082 234 H CA 1.835 57.878 56.048 -0.008 0.000 1.308 234 H CB -0.426 29.375 29.762 0.065 0.000 1.375 234 H HN 0.165 nan 8.280 nan 0.000 0.495 235 L N -0.519 120.611 121.223 -0.156 0.000 2.013 235 L HA -0.188 4.152 4.340 0.000 0.000 0.212 235 L C 2.577 179.403 176.870 -0.073 0.000 1.073 235 L CA 1.250 55.998 54.840 -0.153 0.000 0.753 235 L CB -0.600 41.468 42.059 0.016 0.000 0.890 235 L HN 0.311 nan 8.230 nan 0.000 0.432 236 L N -0.111 121.096 121.223 -0.027 0.000 1.989 236 L HA -0.209 4.131 4.340 0.000 0.000 0.211 236 L C 2.765 179.550 176.870 -0.142 0.000 1.071 236 L CA 2.689 57.487 54.840 -0.070 0.000 0.749 236 L CB -1.019 40.976 42.059 -0.107 0.000 0.890 236 L HN 0.495 nan 8.230 nan 0.000 0.431 237 T N -3.941 110.546 114.554 -0.112 0.000 2.904 237 T HA -0.015 4.335 4.350 0.000 0.000 0.267 237 T C 1.811 176.614 174.700 0.172 0.000 1.059 237 T CA 0.701 62.836 62.100 0.059 0.000 1.137 237 T CB -1.198 67.744 68.868 0.123 0.000 0.879 237 T HN 0.384 nan 8.240 nan 0.000 0.467 238 G N 0.458 109.267 108.800 0.015 0.000 2.848 238 G HA2 -0.013 3.947 3.960 0.000 0.000 0.208 238 G HA3 -0.013 3.947 3.960 0.000 0.000 0.208 238 G C 1.356 176.278 174.900 0.037 0.000 1.152 238 G CA 0.363 45.457 45.100 -0.010 0.000 0.789 238 G HN 0.632 nan 8.290 nan 0.000 0.531 239 Q N -1.145 118.720 119.800 0.107 0.000 2.212 239 Q HA 0.146 4.486 4.340 0.000 0.000 0.199 239 Q C 1.248 177.324 176.000 0.127 0.000 0.950 239 Q CA 0.671 56.544 55.803 0.117 0.000 0.863 239 Q CB 0.136 28.964 28.738 0.150 0.000 0.944 239 Q HN 0.521 nan 8.270 nan 0.000 0.465 240 Q N -1.720 118.201 119.800 0.202 0.000 2.983 240 Q HA 0.646 4.986 4.340 0.000 0.000 0.366 240 Q C -1.815 174.225 176.000 0.066 0.000 0.772 240 Q CA -0.519 55.301 55.803 0.028 0.000 0.857 240 Q CB 1.759 30.360 28.738 -0.228 0.000 1.286 240 Q HN 0.156 nan 8.270 nan 0.000 0.489 241 A N 0.747 123.509 122.820 -0.097 0.000 2.273 241 A HA 0.665 4.985 4.320 0.000 0.000 0.315 241 A C -1.766 175.711 177.584 -0.178 0.000 1.256 241 A CA -0.113 51.938 52.037 0.024 0.000 0.851 241 A CB 0.023 19.064 19.000 0.070 0.000 1.172 241 A HN 0.477 nan 8.150 nan 0.000 0.508 242 Y N 0.818 121.179 120.300 0.101 0.000 2.409 242 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 242 Y C 0.739 176.712 175.900 0.123 0.000 1.033 242 Y CA -0.505 57.653 58.100 0.098 0.000 1.094 242 Y CB 1.623 40.186 38.460 0.172 0.000 1.210 242 Y HN 0.702 nan 8.280 nan 0.000 0.456 243 R N 4.024 124.651 120.500 0.213 0.000 2.198 243 R HA 0.403 4.743 4.340 0.000 0.000 0.339 243 R C -1.448 175.024 176.300 0.286 0.000 1.020 243 R CA -0.793 55.420 56.100 0.190 0.000 0.864 243 R CB 0.349 30.697 30.300 0.080 0.000 1.105 243 R HN 0.743 nan 8.270 nan 0.000 0.463 244 L N 4.309 125.682 121.223 0.251 0.000 2.349 244 L HA 0.414 4.754 4.340 0.000 0.000 0.275 244 L C -0.561 176.384 176.870 0.125 0.000 1.115 244 L CA 0.154 55.029 54.840 0.059 0.000 0.820 244 L CB 0.934 42.777 42.059 -0.360 0.000 1.135 244 L HN 0.670 nan 8.230 nan 0.000 0.445 245 R N 5.224 125.757 120.500 0.054 0.000 2.599 245 R HA 0.699 5.039 4.340 0.000 0.000 0.295 245 R C -1.614 174.584 176.300 -0.171 0.000 0.963 245 R CA -0.647 55.420 56.100 -0.054 0.000 0.883 245 R CB 1.217 31.345 30.300 -0.286 0.000 1.171 245 R HN 0.812 nan 8.270 nan 0.000 0.450 246 I N 3.621 124.088 120.570 -0.172 0.000 2.418 246 I HA 0.282 4.452 4.170 0.000 0.000 0.287 246 I C -0.925 175.024 176.117 -0.280 0.000 1.008 246 I CA -0.845 60.282 61.300 -0.288 0.000 1.104 246 I CB 2.047 39.756 38.000 -0.486 0.000 1.264 246 I HN 0.479 nan 8.210 nan 0.000 0.438 247 D N 7.675 127.913 120.400 -0.271 0.000 2.414 247 D HA 0.412 5.052 4.640 0.000 0.000 0.232 247 D C -0.478 175.678 176.300 -0.240 0.000 1.070 247 D CA -0.364 53.503 54.000 -0.221 0.000 0.839 247 D CB 2.154 42.838 40.800 -0.193 0.000 1.079 247 D HN 0.089 nan 8.370 nan 0.000 0.521 248 L N 1.323 122.393 121.223 -0.253 0.000 2.358 248 L HA 0.617 4.957 4.340 0.000 0.000 0.268 248 L C 0.683 177.469 176.870 -0.139 0.000 1.032 248 L CA -0.415 54.307 54.840 -0.197 0.000 0.805 248 L CB 1.228 43.227 42.059 -0.100 0.000 1.253 248 L HN 0.210 nan 8.230 nan 0.000 0.452 249 T N 0.179 114.650 114.554 -0.138 0.000 3.071 249 T HA 0.367 4.717 4.350 0.000 0.000 0.311 249 T C -0.797 173.733 174.700 -0.284 0.000 1.042 249 T CA -0.863 61.094 62.100 -0.239 0.000 1.028 249 T CB 1.913 70.526 68.868 -0.424 0.000 1.068 249 T HN 0.668 nan 8.240 nan 0.000 0.451 250 D N 0.519 120.850 120.400 -0.116 0.000 2.387 250 D HA 0.258 4.899 4.640 0.000 0.000 0.251 250 D C 0.551 176.682 176.300 -0.282 0.000 1.141 250 D CA -0.885 52.986 54.000 -0.214 0.000 0.987 250 D CB 0.664 41.474 40.800 0.017 0.000 1.116 250 D HN 0.536 nan 8.370 nan 0.000 0.491 251 W N -0.878 120.387 121.300 -0.058 0.000 2.525 251 W HA 0.039 4.699 4.660 0.000 0.000 0.259 251 W C 1.802 178.326 176.519 0.008 0.000 1.253 251 W CA 0.401 57.726 57.345 -0.034 0.000 1.262 251 W CB -0.319 29.139 29.460 -0.005 0.000 1.122 251 W HN 0.611 nan 8.180 nan 0.000 0.607 252 E N 0.862 121.175 120.200 0.189 0.000 2.489 252 E HA -0.101 4.250 4.350 0.000 0.000 0.193 252 E C 0.285 176.923 176.600 0.064 0.000 1.057 252 E CA 0.372 56.847 56.400 0.125 0.000 0.866 252 E CB -0.405 29.359 29.700 0.107 0.000 0.916 252 E HN 0.145 nan 8.360 nan 0.000 0.500 253 N N 0.377 119.068 118.700 -0.016 0.000 2.771 253 N HA -0.127 4.614 4.740 0.000 0.000 0.249 253 N C -1.735 173.697 175.510 -0.130 0.000 1.069 253 N CA 1.043 54.024 53.050 -0.115 0.000 0.688 253 N CB -1.306 37.179 38.487 -0.003 0.000 0.928 253 N HN 0.025 nan 8.380 nan 0.000 0.551 254 T N 1.312 115.814 114.554 -0.087 0.000 2.824 254 T HA 0.378 4.728 4.350 0.000 0.000 0.280 254 T C -0.636 173.988 174.700 -0.126 0.000 0.995 254 T CA -0.327 61.815 62.100 0.070 0.000 1.009 254 T CB 0.730 69.808 68.868 0.349 0.000 0.955 254 T HN 0.293 nan 8.240 nan 0.000 0.452 255 H N 1.955 121.033 119.070 0.014 0.000 2.725 255 H HA 0.483 5.039 4.556 0.000 0.000 0.283 255 H C 0.248 175.452 175.328 -0.206 0.000 1.110 255 H CA -0.549 55.438 56.048 -0.102 0.000 1.289 255 H CB 0.510 30.221 29.762 -0.084 0.000 1.400 255 H HN 0.224 nan 8.280 nan 0.000 0.493 256 R N 1.780 122.046 120.500 -0.389 0.000 2.758 256 R HA 0.495 4.836 4.340 0.000 0.000 0.265 256 R C -0.981 175.164 176.300 -0.259 0.000 1.016 256 R CA -1.154 54.682 56.100 -0.439 0.000 1.040 256 R CB 1.760 31.450 30.300 -1.017 0.000 1.152 256 R HN 0.606 nan 8.270 nan 0.000 0.503 257 Y N -1.990 118.120 120.300 -0.315 0.000 2.615 257 Y HA 0.811 5.361 4.550 0.000 0.000 0.341 257 Y C -1.762 174.028 175.900 -0.182 0.000 1.089 257 Y CA -1.397 56.543 58.100 -0.267 0.000 1.049 257 Y CB 1.509 39.825 38.460 -0.239 0.000 1.296 257 Y HN 0.670 nan 8.280 nan 0.000 0.470 258 A N 1.902 124.564 122.820 -0.264 0.000 2.414 258 A HA 0.750 5.070 4.320 0.000 0.000 0.306 258 A C -1.916 175.553 177.584 -0.192 0.000 1.054 258 A CA -0.627 51.239 52.037 -0.286 0.000 0.724 258 A CB 1.389 20.469 19.000 0.133 0.000 1.267 258 A HN 0.749 nan 8.150 nan 0.000 0.418 259 D N -0.166 119.930 120.400 -0.507 0.000 2.575 259 D HA 0.663 5.304 4.640 0.000 0.000 0.236 259 D C -1.644 174.322 176.300 -0.557 0.000 1.075 259 D CA 0.339 54.180 54.000 -0.266 0.000 0.860 259 D CB 1.366 42.100 40.800 -0.109 0.000 1.475 259 D HN 0.391 nan 8.370 nan 0.000 0.474 260 Y N -0.250 120.023 120.300 -0.045 0.000 2.396 260 Y HA 0.541 5.091 4.550 0.000 0.000 0.332 260 Y C 0.711 176.700 175.900 0.148 0.000 1.034 260 Y CA -1.068 57.042 58.100 0.017 0.000 1.057 260 Y CB 2.311 40.737 38.460 -0.057 0.000 1.220 260 Y HN 0.427 nan 8.280 nan 0.000 0.440 261 G N 0.870 109.836 108.800 0.277 0.000 2.504 261 G HA2 0.316 4.276 3.960 0.000 0.000 0.288 261 G HA3 0.316 4.276 3.960 0.000 0.000 0.288 261 G C -0.192 174.906 174.900 0.331 0.000 1.182 261 G CA -0.336 44.876 45.100 0.185 0.000 0.894 261 G HN 0.976 nan 8.290 nan 0.000 0.521 262 H N -1.373 117.886 119.070 0.315 0.000 2.781 262 H HA -0.208 4.348 4.556 0.000 0.000 0.301 262 H C 0.426 176.021 175.328 0.444 0.000 1.124 262 H CA 1.044 57.303 56.048 0.352 0.000 1.154 262 H CB -1.559 28.410 29.762 0.345 0.000 1.355 262 H HN 0.447 nan 8.280 nan 0.000 0.385 263 F N 2.392 122.569 119.950 0.378 0.000 2.629 263 F HA 0.261 4.788 4.527 0.000 0.000 0.369 263 F C 0.786 176.786 175.800 0.334 0.000 1.125 263 F CA 1.092 59.298 58.000 0.344 0.000 1.330 263 F CB 0.503 39.652 39.000 0.249 0.000 1.071 263 F HN 0.352 nan 8.300 nan 0.000 0.595 264 K N 4.598 124.562 120.400 -0.726 0.000 2.809 264 K HA 0.630 4.950 4.320 0.000 0.000 0.293 264 K C -2.443 173.914 176.600 -0.405 0.000 1.061 264 K CA -1.065 55.013 56.287 -0.349 0.000 0.837 264 K CB 0.834 33.358 32.500 0.040 0.000 1.524 264 K HN 0.600 nan 8.250 nan 0.000 0.370 265 L N 1.434 122.630 121.223 -0.045 0.000 2.401 265 L HA 0.546 4.886 4.340 0.000 0.000 0.266 265 L C -0.272 176.744 176.870 0.243 0.000 0.991 265 L CA -1.116 53.794 54.840 0.116 0.000 0.818 265 L CB 2.445 44.642 42.059 0.229 0.000 1.321 265 L HN 0.996 nan 8.230 nan 0.000 0.413 266 T N -0.458 114.190 114.554 0.155 0.000 2.860 266 T HA 0.329 4.679 4.350 0.000 0.000 0.299 266 T C -2.400 172.165 174.700 -0.225 0.000 1.045 266 T CA -1.441 60.681 62.100 0.037 0.000 1.071 266 T CB 0.744 69.626 68.868 0.023 0.000 0.985 266 T HN 0.341 nan 8.240 nan 0.000 0.537 267 P HA 0.096 nan 4.420 nan 0.000 0.270 267 P C 0.703 177.744 177.300 -0.433 0.000 1.223 267 P CA -0.272 62.402 63.100 -0.709 0.000 0.785 267 P CB 0.667 32.203 31.700 -0.273 0.000 0.923 268 E N 1.207 121.068 120.200 -0.565 0.000 2.301 268 E HA -0.216 4.134 4.350 0.000 0.000 0.202 268 E C 1.467 177.904 176.600 -0.272 0.000 1.017 268 E CA 1.605 57.581 56.400 -0.706 0.000 0.831 268 E CB -0.248 29.259 29.700 -0.322 0.000 0.742 268 E HN 0.343 nan 8.360 nan 0.000 0.491 269 S N 0.661 116.261 115.700 -0.168 0.000 2.359 269 S HA -0.218 4.252 4.470 0.000 0.000 0.223 269 S C 1.354 175.899 174.600 -0.091 0.000 1.039 269 S CA 1.593 59.737 58.200 -0.092 0.000 1.042 269 S CB -0.256 62.912 63.200 -0.053 0.000 0.915 269 S HN 0.411 nan 8.310 nan 0.000 0.439 270 D N 1.296 121.641 120.400 -0.091 0.000 2.889 270 D HA 0.204 4.844 4.640 0.000 0.000 0.243 270 D C 0.040 176.326 176.300 -0.023 0.000 1.270 270 D CA -0.104 53.868 54.000 -0.045 0.000 0.838 270 D CB -0.377 40.410 40.800 -0.021 0.000 1.040 270 D HN -0.003 nan 8.370 nan 0.000 0.480 271 E N -0.424 119.737 120.200 -0.065 0.000 3.611 271 E HA -0.315 4.035 4.350 0.000 0.000 0.238 271 E C -0.650 175.941 176.600 -0.014 0.000 1.468 271 E CA 0.887 57.318 56.400 0.052 0.000 2.235 271 E CB -1.119 28.685 29.700 0.173 0.000 2.090 271 E HN 0.397 nan 8.360 nan 0.000 0.483 272 Y N 0.573 121.120 120.300 0.411 0.000 2.638 272 Y HA 0.271 4.821 4.550 0.000 0.000 0.367 272 Y C 1.043 177.229 175.900 0.475 0.000 1.001 272 Y CA -0.311 57.955 58.100 0.276 0.000 1.133 272 Y CB 0.488 38.987 38.460 0.064 0.000 1.199 272 Y HN 0.173 nan 8.280 nan 0.000 0.642 273 R N 1.393 122.161 120.500 0.447 0.000 2.640 273 R HA 0.108 4.448 4.340 0.000 0.000 0.270 273 R C -0.391 176.059 176.300 0.250 0.000 1.024 273 R CA -0.298 56.029 56.100 0.377 0.000 1.085 273 R CB 0.443 30.858 30.300 0.191 0.000 0.963 273 R HN 0.476 nan 8.270 nan 0.000 0.426 274 L N 4.873 126.079 121.223 -0.029 0.000 2.418 274 L HA 0.484 4.824 4.340 0.000 0.000 0.265 274 L C -1.052 175.676 176.870 -0.236 0.000 1.143 274 L CA 0.248 54.766 54.840 -0.537 0.000 0.809 274 L CB 0.911 42.259 42.059 -1.184 0.000 1.124 274 L HN 0.616 nan 8.230 nan 0.000 0.456 275 F N 4.924 124.598 119.950 -0.460 0.000 2.690 275 F HA 0.578 5.105 4.527 0.000 0.000 0.311 275 F C -1.832 173.860 175.800 -0.179 0.000 1.111 275 F CA -0.623 57.164 58.000 -0.354 0.000 1.003 275 F CB 1.010 39.877 39.000 -0.223 0.000 1.283 275 F HN 0.591 nan 8.300 nan 0.000 0.442 276 Y N 1.356 121.085 120.300 -0.951 0.000 2.689 276 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 276 Y C 0.104 175.626 175.900 -0.630 0.000 1.208 276 Y CA -0.521 57.336 58.100 -0.406 0.000 1.055 276 Y CB 0.590 39.102 38.460 0.087 0.000 1.304 276 Y HN 0.442 nan 8.280 nan 0.000 0.455 277 S N 1.368 117.130 115.700 0.104 0.000 2.348 277 S HA 0.243 4.713 4.470 0.000 0.000 0.219 277 S C 0.393 175.126 174.600 0.222 0.000 1.033 277 S CA 1.292 59.545 58.200 0.089 0.000 0.974 277 S CB -0.109 63.292 63.200 0.335 0.000 0.868 277 S HN 0.858 nan 8.310 nan 0.000 0.459 278 M N -1.827 118.040 119.600 0.446 0.000 3.012 278 M HA 0.463 4.943 4.480 0.000 0.000 0.272 278 M C -1.800 174.687 176.300 0.312 0.000 1.187 278 M CA -1.045 54.513 55.300 0.431 0.000 0.813 278 M CB 1.101 33.854 32.600 0.255 0.000 1.626 278 M HN -0.017 nan 8.290 nan 0.000 0.507 279 Y N 2.555 122.870 120.300 0.025 0.000 2.584 279 Y HA 0.282 4.832 4.550 0.000 0.000 0.351 279 Y C 0.360 176.145 175.900 -0.192 0.000 1.030 279 Y CA -0.216 57.652 58.100 -0.386 0.000 1.332 279 Y CB 0.576 38.872 38.460 -0.273 0.000 1.148 279 Y HN 0.643 nan 8.280 nan 0.000 0.528 280 L N 4.106 125.121 121.223 -0.346 0.000 2.141 280 L HA -0.020 4.320 4.340 0.000 0.000 0.209 280 L C 0.502 177.276 176.870 -0.160 0.000 1.094 280 L CA 1.799 56.546 54.840 -0.154 0.000 0.763 280 L CB -0.990 41.009 42.059 -0.100 0.000 0.908 280 L HN 0.814 nan 8.230 nan 0.000 0.437 281 D N -3.003 117.107 120.400 -0.482 0.000 2.926 281 D HA 0.411 5.051 4.640 0.000 0.000 0.321 281 D C -0.939 174.998 176.300 -0.605 0.000 1.325 281 D CA 0.474 54.325 54.000 -0.249 0.000 0.735 281 D CB 0.451 41.231 40.800 -0.032 0.000 1.291 281 D HN 0.162 nan 8.370 nan 0.000 0.445 282 G N 0.514 109.071 108.800 -0.405 0.000 2.801 282 G HA2 0.277 4.237 3.960 0.000 0.000 0.648 282 G HA3 0.277 4.237 3.960 0.000 0.000 0.648 282 G C -0.574 174.087 174.900 -0.398 0.000 1.415 282 G CA 0.065 44.618 45.100 -0.910 0.000 0.887 282 G HN 0.699 nan 8.290 nan 0.000 0.627 283 D N 0.390 120.479 120.400 -0.519 0.000 2.434 283 D HA 0.367 5.008 4.640 0.000 0.000 0.232 283 D C 1.319 177.461 176.300 -0.264 0.000 1.166 283 D CA 0.518 54.382 54.000 -0.227 0.000 0.830 283 D CB 0.724 41.444 40.800 -0.133 0.000 0.960 283 D HN 0.849 nan 8.370 nan 0.000 0.497 284 A N -0.086 122.608 122.820 -0.210 0.000 2.287 284 A HA 0.583 4.903 4.320 0.000 0.000 0.214 284 A C 1.142 178.857 177.584 0.219 0.000 1.228 284 A CA 0.393 52.365 52.037 -0.108 0.000 0.939 284 A CB 0.317 19.244 19.000 -0.123 0.000 0.992 284 A HN 0.569 nan 8.150 nan 0.000 0.502 285 G N 0.170 109.087 108.800 0.194 0.000 2.785 285 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 285 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 285 G C -0.509 174.451 174.900 0.099 0.000 1.155 285 G CA -0.185 44.949 45.100 0.057 0.000 0.760 285 G HN 0.496 nan 8.290 nan 0.000 0.624 286 N N 1.357 119.870 118.700 -0.312 0.000 2.819 286 N HA 0.322 5.063 4.740 0.000 0.000 0.284 286 N C 1.526 176.966 175.510 -0.117 0.000 1.196 286 N CA 0.667 53.646 53.050 -0.118 0.000 1.114 286 N CB 0.395 38.581 38.487 -0.501 0.000 1.437 286 N HN 1.047 nan 8.380 nan 0.000 0.518 287 A N 2.775 125.264 122.820 -0.551 0.000 2.209 287 A HA 0.004 4.324 4.320 0.000 0.000 0.212 287 A C 1.332 178.753 177.584 -0.271 0.000 1.158 287 A CA 0.400 51.923 52.037 -0.858 0.000 0.742 287 A CB -0.302 17.399 19.000 -2.165 0.000 0.790 287 A HN 0.502 nan 8.150 nan 0.000 0.472 288 F N 0.409 120.352 119.950 -0.011 0.000 2.187 288 F HA -0.019 4.508 4.527 0.000 0.000 0.295 288 F C 1.724 177.748 175.800 0.372 0.000 1.091 288 F CA 0.676 58.820 58.000 0.241 0.000 1.308 288 F CB -0.411 38.580 39.000 -0.014 0.000 1.030 288 F HN 0.249 nan 8.300 nan 0.000 0.487 289 D N -0.201 120.520 120.400 0.535 0.000 2.371 289 D HA 0.181 4.821 4.640 0.000 0.000 0.221 289 D C 1.210 177.655 176.300 0.242 0.000 0.986 289 D CA 1.197 55.422 54.000 0.375 0.000 0.899 289 D CB 0.086 41.074 40.800 0.312 0.000 0.902 289 D HN 0.325 nan 8.370 nan 0.000 0.530 290 G N 0.333 109.271 108.800 0.231 0.000 2.459 290 G HA2 0.030 3.990 3.960 0.000 0.000 0.685 290 G HA3 0.030 3.990 3.960 0.000 0.000 0.685 290 G C -1.663 173.302 174.900 0.107 0.000 1.303 290 G CA -0.938 44.254 45.100 0.153 0.000 0.907 290 G HN 0.079 nan 8.290 nan 0.000 0.632 291 F N 1.044 120.876 119.950 -0.196 0.000 2.588 291 F HA 0.582 5.109 4.527 0.000 0.000 0.318 291 F C -0.591 174.826 175.800 -0.638 0.000 1.155 291 F CA -0.971 56.784 58.000 -0.408 0.000 0.967 291 F CB 2.137 40.826 39.000 -0.519 0.000 1.236 291 F HN 0.649 nan 8.300 nan 0.000 0.455 292 D N 3.935 123.606 120.400 -1.215 0.000 2.390 292 D HA 0.153 4.793 4.640 0.000 0.000 0.249 292 D C 0.078 175.694 176.300 -1.141 0.000 1.144 292 D CA 0.507 53.962 54.000 -0.908 0.000 0.880 292 D CB 0.556 41.001 40.800 -0.592 0.000 1.182 292 D HN 0.406 nan 8.370 nan 0.000 0.451 293 F N 0.946 120.742 119.950 -0.257 0.000 2.712 293 F HA 0.265 4.792 4.527 0.000 0.000 0.297 293 F C 2.231 178.000 175.800 -0.052 0.000 1.114 293 F CA 0.326 58.280 58.000 -0.077 0.000 1.305 293 F CB 0.242 39.277 39.000 0.058 0.000 1.086 293 F HN 0.628 nan 8.300 nan 0.000 0.599 294 G N 0.391 109.231 108.800 0.066 0.000 2.199 294 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 294 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 294 G C 0.833 175.769 174.900 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 0.286 120.755 120.400 0.116 0.000 2.194 295 D HA 0.326 4.966 4.640 0.000 0.000 0.204 295 D C 0.939 177.266 176.300 0.046 0.000 0.964 295 D CA 1.417 55.469 54.000 0.087 0.000 0.846 295 D CB 0.204 41.070 40.800 0.110 0.000 0.962 295 D HN 0.536 nan 8.370 nan 0.000 0.490 296 D N -2.994 117.421 120.400 0.025 0.000 2.592 296 D HA 0.266 4.906 4.640 0.000 0.000 0.263 296 D C -1.983 174.262 176.300 -0.091 0.000 1.132 296 D CA -1.632 52.340 54.000 -0.047 0.000 0.996 296 D CB 1.919 42.660 40.800 -0.099 0.000 1.442 296 D HN -0.324 nan 8.370 nan 0.000 0.486 297 P HA 0.050 nan 4.420 nan 0.000 0.221 297 P C -0.517 176.686 177.300 -0.162 0.000 1.155 297 P CA 0.851 63.875 63.100 -0.128 0.000 0.812 297 P CB 0.328 31.960 31.700 -0.112 0.000 0.801 298 Q N -0.587 119.038 119.800 -0.293 0.000 2.404 298 Q HA 0.148 4.488 4.340 0.000 0.000 0.368 298 Q C 0.477 176.365 176.000 -0.187 0.000 0.939 298 Q CA -0.017 55.638 55.803 -0.246 0.000 1.099 298 Q CB -0.385 28.181 28.738 -0.287 0.000 1.284 298 Q HN 0.094 nan 8.270 nan 0.000 0.421 299 D N 1.190 121.544 120.400 -0.078 0.000 2.077 299 D HA -0.172 4.468 4.640 0.000 0.000 0.196 299 D C 1.333 177.694 176.300 0.102 0.000 0.986 299 D CA 1.061 55.108 54.000 0.078 0.000 0.829 299 D CB 0.272 41.105 40.800 0.056 0.000 0.983 299 D HN 0.284 nan 8.370 nan 0.000 0.453 300 K N -0.461 119.943 120.400 0.007 0.000 2.360 300 K HA -0.148 4.172 4.320 0.000 0.000 0.201 300 K C 1.734 178.437 176.600 0.171 0.000 1.046 300 K CA 0.502 56.811 56.287 0.036 0.000 0.940 300 K CB -0.029 32.464 32.500 -0.012 0.000 0.748 300 K HN 0.068 nan 8.250 nan 0.000 0.465 301 F N -0.829 119.174 119.950 0.088 0.000 2.505 301 F HA 0.029 4.557 4.527 0.000 0.000 0.289 301 F C 1.092 177.069 175.800 0.294 0.000 1.101 301 F CA 0.312 58.409 58.000 0.161 0.000 1.446 301 F CB 0.194 39.287 39.000 0.155 0.000 1.123 301 F HN -0.060 nan 8.300 nan 0.000 0.564 302 Y N 0.665 120.979 120.300 0.022 0.000 2.529 302 Y HA 0.088 4.639 4.550 0.000 0.000 0.290 302 Y C 1.781 177.644 175.900 -0.062 0.000 1.177 302 Y CA 0.787 58.861 58.100 -0.044 0.000 1.305 302 Y CB -0.948 37.579 38.460 0.112 0.000 1.047 302 Y HN 0.200 nan 8.280 nan 0.000 0.522 303 T N -4.904 109.716 114.554 0.110 0.000 3.393 303 T HA 0.134 4.484 4.350 0.000 0.000 0.298 303 T C 0.258 174.935 174.700 -0.039 0.000 1.004 303 T CA -0.295 61.836 62.100 0.051 0.000 0.956 303 T CB -0.314 68.716 68.868 0.270 0.000 1.182 303 T HN -0.011 nan 8.240 nan 0.000 0.497 304 T N 0.949 115.454 114.554 -0.081 0.000 2.743 304 T HA 0.338 4.689 4.350 0.000 0.000 0.293 304 T C 0.646 175.305 174.700 -0.067 0.000 0.945 304 T CA -0.177 61.932 62.100 0.016 0.000 1.030 304 T CB 0.584 69.467 68.868 0.024 0.000 0.912 304 T HN 0.417 nan 8.240 nan 0.000 0.483 305 H N 3.339 122.527 119.070 0.197 0.000 2.465 305 H HA 0.287 4.843 4.556 0.000 0.000 0.289 305 H C 0.742 176.044 175.328 -0.043 0.000 1.022 305 H CA -0.119 56.009 56.048 0.133 0.000 1.340 305 H CB 0.049 29.932 29.762 0.202 0.000 1.437 305 H HN 0.378 nan 8.280 nan 0.000 0.539 306 L N 1.047 122.318 121.223 0.081 0.000 2.593 306 L HA 0.085 4.425 4.340 0.000 0.000 0.287 306 L C 1.425 178.215 176.870 -0.132 0.000 1.243 306 L CA 1.377 56.106 54.840 -0.185 0.000 0.890 306 L CB -0.131 41.744 42.059 -0.308 0.000 1.134 306 L HN 0.593 nan 8.230 nan 0.000 0.502 307 G N 3.329 112.039 108.800 -0.150 0.000 2.245 307 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 307 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 307 G C 0.508 175.429 174.900 0.035 0.000 0.985 307 G CA 0.381 45.465 45.100 -0.026 0.000 0.625 307 G HN 0.576 nan 8.290 nan 0.000 0.536 308 M N 0.630 120.259 119.600 0.049 0.000 2.239 308 M HA 0.412 4.892 4.480 0.000 0.000 0.348 308 M C 0.904 177.386 176.300 0.303 0.000 1.239 308 M CA -0.391 54.997 55.300 0.147 0.000 1.114 308 M CB 0.342 33.058 32.600 0.193 0.000 1.641 308 M HN 0.090 nan 8.290 nan 0.000 0.453 309 L N 2.567 123.945 121.223 0.258 0.000 2.475 309 L HA 0.304 4.644 4.340 0.000 0.000 0.253 309 L C -0.193 176.911 176.870 0.390 0.000 1.198 309 L CA 0.188 55.225 54.840 0.328 0.000 0.814 309 L CB -0.126 42.044 42.059 0.185 0.000 1.134 309 L HN 0.446 nan 8.230 nan 0.000 0.478 310 F N 0.113 120.217 119.950 0.257 0.000 2.404 310 F HA 0.476 5.003 4.527 0.000 0.000 0.345 310 F C 0.215 176.131 175.800 0.194 0.000 1.110 310 F CA 0.229 58.237 58.000 0.013 0.000 1.130 310 F CB 0.944 39.926 39.000 -0.031 0.000 1.129 310 F HN 0.379 nan 8.300 nan 0.000 0.500 311 S N 2.337 117.751 115.700 -0.476 0.000 2.568 311 S HA 0.733 5.204 4.470 0.000 0.000 0.293 311 S C -0.583 173.813 174.600 -0.340 0.000 1.089 311 S CA -0.706 57.380 58.200 -0.190 0.000 0.945 311 S CB 1.960 65.066 63.200 -0.158 0.000 1.077 311 S HN 0.780 nan 8.310 nan 0.000 0.485 312 T N -1.167 113.361 114.554 -0.043 0.000 2.883 312 T HA 0.547 4.897 4.350 0.000 0.000 0.296 312 T C -2.630 172.068 174.700 -0.003 0.000 1.117 312 T CA -2.102 59.972 62.100 -0.042 0.000 1.006 312 T CB 1.240 70.219 68.868 0.185 0.000 1.191 312 T HN 0.141 nan 8.240 nan 0.000 0.508 313 P HA -0.216 nan 4.420 nan 0.000 0.222 313 P C 1.090 178.398 177.300 0.014 0.000 1.155 313 P CA 1.608 64.708 63.100 0.000 0.000 0.890 313 P CB 0.125 31.838 31.700 0.021 0.000 0.790 314 E N -1.157 119.071 120.200 0.046 0.000 2.499 314 E HA 0.058 4.408 4.350 0.000 0.000 0.199 314 E C 0.177 176.782 176.600 0.007 0.000 1.016 314 E CA -0.074 56.346 56.400 0.033 0.000 0.933 314 E CB -0.028 29.703 29.700 0.051 0.000 1.050 314 E HN 0.119 nan 8.360 nan 0.000 0.462 315 R N 1.321 121.820 120.500 -0.001 0.000 2.797 315 R HA 0.115 4.455 4.340 0.000 0.000 0.274 315 R C -1.396 174.864 176.300 -0.067 0.000 1.652 315 R CA -0.340 55.718 56.100 -0.071 0.000 1.175 315 R CB 0.441 30.658 30.300 -0.138 0.000 1.283 315 R HN -0.089 nan 8.270 nan 0.000 0.513 316 D N 2.150 122.511 120.400 -0.064 0.000 2.338 316 D HA 0.065 4.705 4.640 0.000 0.000 0.255 316 D C -0.377 175.889 176.300 -0.057 0.000 1.237 316 D CA 0.358 54.326 54.000 -0.053 0.000 0.883 316 D CB 0.738 41.520 40.800 -0.029 0.000 1.087 316 D HN 0.644 nan 8.370 nan 0.000 0.485 317 N N 2.707 121.378 118.700 -0.049 0.000 2.241 317 N HA 0.045 4.785 4.740 0.000 0.000 0.238 317 N C -0.818 174.688 175.510 -0.008 0.000 1.244 317 N CA -0.556 52.475 53.050 -0.030 0.000 0.880 317 N CB 0.681 39.158 38.487 -0.016 0.000 1.179 317 N HN 0.472 nan 8.380 nan 0.000 0.513 318 D N -0.292 120.098 120.400 -0.017 0.000 2.466 318 D HA 0.161 4.801 4.640 0.000 0.000 0.262 318 D C 0.029 176.328 176.300 -0.001 0.000 1.177 318 D CA -0.318 53.674 54.000 -0.013 0.000 1.035 318 D CB 0.700 41.475 40.800 -0.042 0.000 1.105 318 D HN -0.295 nan 8.370 nan 0.000 0.551 319 K N 0.296 120.685 120.400 -0.019 0.000 2.778 319 K HA 0.215 4.535 4.320 0.000 0.000 0.238 319 K C -1.264 175.330 176.600 -0.010 0.000 1.233 319 K CA -0.543 55.723 56.287 -0.035 0.000 1.195 319 K CB -0.741 31.704 32.500 -0.091 0.000 1.743 319 K HN 0.538 nan 8.250 nan 0.000 0.418 320 Y N 1.196 121.420 120.300 -0.127 0.000 2.390 320 Y HA 0.022 4.572 4.550 0.000 0.000 0.324 320 Y C 1.128 176.981 175.900 -0.078 0.000 1.151 320 Y CA -1.051 56.972 58.100 -0.129 0.000 1.053 320 Y CB 1.260 39.633 38.460 -0.143 0.000 1.277 320 Y HN 0.308 nan 8.280 nan 0.000 0.432 321 E N 2.584 122.668 120.200 -0.193 0.000 2.164 321 E HA -0.168 4.183 4.350 0.000 0.000 0.206 321 E C 0.776 177.438 176.600 0.103 0.000 1.032 321 E CA 1.657 58.003 56.400 -0.090 0.000 0.832 321 E CB -0.444 29.136 29.700 -0.199 0.000 0.742 321 E HN 0.714 nan 8.360 nan 0.000 0.460 322 G N 0.179 109.220 108.800 0.401 0.000 2.606 322 G HA2 0.294 4.255 3.960 0.000 0.000 0.262 322 G HA3 0.294 4.255 3.960 0.000 0.000 0.262 322 G C -0.945 174.101 174.900 0.243 0.000 1.394 322 G CA -0.098 45.239 45.100 0.395 0.000 1.044 322 G HN 0.156 nan 8.290 nan 0.000 0.553 323 S N -1.314 114.409 115.700 0.038 0.000 2.528 323 S HA 0.249 4.719 4.470 0.000 0.000 0.303 323 S C 1.096 175.553 174.600 -0.238 0.000 1.123 323 S CA -0.821 57.329 58.200 -0.083 0.000 1.138 323 S CB -0.173 62.998 63.200 -0.050 0.000 0.984 323 S HN 0.528 nan 8.310 nan 0.000 0.474 324 c N 3.500 121.878 118.600 -0.371 0.000 2.419 324 c HA -0.056 4.514 4.570 0.000 0.000 0.281 324 c C 2.832 176.752 174.090 -0.282 0.000 1.336 324 c CA 1.093 57.157 56.329 -0.443 0.000 1.770 324 c CB -1.585 40.654 42.510 -0.452 0.000 1.929 324 c HN 0.957 nan 8.230 nan 0.000 0.509 325 A N 0.290 122.985 122.820 -0.209 0.000 1.898 325 A HA -0.224 4.096 4.320 0.000 0.000 0.216 325 A C 2.146 179.648 177.584 -0.136 0.000 1.181 325 A CA 1.853 53.792 52.037 -0.163 0.000 0.620 325 A CB -0.592 18.315 19.000 -0.154 0.000 0.819 325 A HN 0.710 nan 8.150 nan 0.000 0.442 326 E N -0.636 119.484 120.200 -0.134 0.000 2.216 326 E HA -0.159 4.191 4.350 0.000 0.000 0.192 326 E C 2.062 178.549 176.600 -0.189 0.000 0.988 326 E CA 0.749 57.083 56.400 -0.109 0.000 0.834 326 E CB -0.104 29.560 29.700 -0.060 0.000 0.772 326 E HN 0.751 nan 8.360 nan 0.000 0.479 327 Q N 0.261 119.876 119.800 -0.308 0.000 2.016 327 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 327 Q C 1.586 177.169 176.000 -0.696 0.000 0.978 327 Q CA 1.490 56.906 55.803 -0.646 0.000 0.833 327 Q CB 0.123 28.450 28.738 -0.686 0.000 0.895 327 Q HN 0.320 nan 8.270 nan 0.000 0.427 328 D N -0.710 119.457 120.400 -0.388 0.000 2.317 328 D HA 0.011 4.651 4.640 0.000 0.000 0.211 328 D C 0.442 176.675 176.300 -0.111 0.000 0.966 328 D CA 0.959 54.845 54.000 -0.189 0.000 0.876 328 D CB 0.169 40.993 40.800 0.039 0.000 0.927 328 D HN 0.404 nan 8.370 nan 0.000 0.519 329 G N 1.679 110.410 108.800 -0.115 0.000 2.392 329 G HA2 -0.132 3.828 3.960 0.000 0.000 0.290 329 G HA3 -0.132 3.828 3.960 0.000 0.000 0.290 329 G C -0.183 174.719 174.900 0.004 0.000 1.032 329 G CA 0.544 45.612 45.100 -0.052 0.000 1.269 329 G HN 0.587 nan 8.290 nan 0.000 0.511 330 S N -1.212 114.500 115.700 0.020 0.000 2.484 330 S HA 0.589 5.059 4.470 0.000 0.000 0.330 330 S C 0.303 174.872 174.600 -0.051 0.000 0.882 330 S CA 0.287 58.534 58.200 0.079 0.000 0.851 330 S CB 0.522 63.762 63.200 0.067 0.000 1.146 330 S HN 2.051 nan 8.310 nan 0.000 0.466 331 G N 3.047 111.639 108.800 -0.347 0.000 2.368 331 G HA2 0.361 4.321 3.960 0.000 0.000 0.233 331 G HA3 0.361 4.321 3.960 0.000 0.000 0.233 331 G C -0.281 174.106 174.900 -0.855 0.000 1.267 331 G CA 0.302 44.884 45.100 -0.863 0.000 0.873 331 G HN 1.247 nan 8.290 nan 0.000 0.539 332 W N 2.094 122.421 121.300 -1.623 0.000 3.027 332 W HA 0.190 4.850 4.660 0.000 0.000 0.363 332 W C -1.466 174.367 176.519 -1.144 0.000 1.029 332 W CA -1.420 55.155 57.345 -1.284 0.000 1.062 332 W CB 0.466 29.763 29.460 -0.272 0.000 1.483 332 W HN 0.506 nan 8.180 nan 0.000 0.553 333 W N 5.159 126.128 121.300 -0.553 0.000 2.351 333 W HA 0.221 4.881 4.660 0.000 0.000 0.421 333 W C 0.048 176.683 176.519 0.194 0.000 1.000 333 W CA -0.152 57.115 57.345 -0.130 0.000 1.610 333 W CB -0.205 29.199 29.460 -0.093 0.000 1.700 333 W HN -0.137 nan 8.180 nan 0.000 0.351 334 M N 2.053 121.760 119.600 0.179 0.000 2.277 334 M HA 0.118 4.598 4.480 0.000 0.000 0.350 334 M C 0.551 176.874 176.300 0.039 0.000 1.180 334 M CA -0.124 55.246 55.300 0.117 0.000 1.103 334 M CB 1.254 33.828 32.600 -0.043 0.000 1.577 334 M HN 0.299 nan 8.290 nan 0.000 0.459 335 N N 1.506 120.182 118.700 -0.040 0.000 2.297 335 N HA 0.278 5.018 4.740 0.000 0.000 0.173 335 N C -0.008 175.417 175.510 -0.142 0.000 1.566 335 N CA -0.207 52.773 53.050 -0.117 0.000 1.092 335 N CB 0.843 39.210 38.487 -0.200 0.000 1.459 335 N HN 0.395 nan 8.380 nan 0.000 0.310 336 R N 0.628 121.008 120.500 -0.200 0.000 3.732 336 R HA 0.293 4.634 4.340 0.000 0.000 0.258 336 R C -0.292 175.932 176.300 -0.126 0.000 1.661 336 R CA 0.034 56.032 56.100 -0.170 0.000 1.424 336 R CB -1.947 28.078 30.300 -0.457 0.000 1.308 336 R HN 0.608 nan 8.270 nan 0.000 0.634 337 c N -1.654 116.815 118.600 -0.219 0.000 2.764 337 c HA -0.232 4.339 4.570 0.000 0.000 0.155 337 c C -0.514 173.442 174.090 -0.222 0.000 1.151 337 c CA 0.891 57.000 56.329 -0.367 0.000 1.121 337 c CB -1.186 40.963 42.510 -0.601 0.000 3.217 337 c HN 0.860 nan 8.230 nan 0.000 0.995 338 H N -1.396 117.649 119.070 -0.042 0.000 3.024 338 H HA 0.682 5.239 4.556 0.000 0.000 0.324 338 H C -0.391 175.097 175.328 0.267 0.000 1.347 338 H CA 0.095 56.213 56.048 0.117 0.000 1.182 338 H CB 0.894 30.731 29.762 0.126 0.000 1.889 338 H HN 1.151 nan 8.280 nan 0.000 0.528 339 A N 0.947 124.191 122.820 0.708 0.000 2.312 339 A HA 0.625 4.946 4.320 0.000 0.000 0.215 339 A C 0.790 178.533 177.584 0.265 0.000 1.256 339 A CA 0.462 52.810 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 1.185 nan 8.150 nan 0.000 0.510 340 G N -0.556 108.489 108.800 0.408 0.000 2.753 340 G HA2 0.513 4.473 3.960 0.000 0.000 0.282 340 G HA3 0.513 4.473 3.960 0.000 0.000 0.282 340 G C -1.465 173.546 174.900 0.185 0.000 1.512 340 G CA -0.149 45.084 45.100 0.223 0.000 1.076 340 G HN 0.319 nan 8.290 nan 0.000 0.545 341 H N 3.728 122.621 119.070 -0.295 0.000 2.970 341 H HA 0.284 4.841 4.556 0.000 0.000 0.315 341 H C 0.158 174.958 175.328 -0.880 0.000 0.992 341 H CA -0.753 54.662 56.048 -1.056 0.000 1.363 341 H CB 1.428 30.524 29.762 -1.110 0.000 1.532 341 H HN 0.349 nan 8.280 nan 0.000 0.514 342 L N 3.311 123.838 121.223 -1.161 0.000 2.607 342 L HA 0.112 4.452 4.340 0.000 0.000 0.228 342 L C 0.879 177.381 176.870 -0.613 0.000 1.123 342 L CA 0.104 54.597 54.840 -0.578 0.000 0.890 342 L CB 0.035 42.034 42.059 -0.099 0.000 1.103 342 L HN 0.508 nan 8.230 nan 0.000 0.468 343 N N 0.481 118.652 118.700 -0.882 0.000 2.230 343 N HA 0.106 4.846 4.740 0.000 0.000 0.202 343 N C 0.862 175.893 175.510 -0.799 0.000 1.119 343 N CA 0.094 52.767 53.050 -0.627 0.000 0.851 343 N CB 0.525 38.979 38.487 -0.054 0.000 0.990 343 N HN 0.164 nan 8.380 nan 0.000 0.497 344 G N 0.401 108.515 108.800 -1.143 0.000 2.667 344 G HA2 0.049 4.009 3.960 0.000 0.000 0.250 344 G HA3 0.049 4.009 3.960 0.000 0.000 0.250 344 G C 0.109 174.720 174.900 -0.482 0.000 1.212 344 G CA -0.420 44.182 45.100 -0.829 0.000 0.874 344 G HN 0.061 nan 8.290 nan 0.000 0.561 345 K N -0.219 119.945 120.400 -0.393 0.000 2.451 345 K HA -0.036 4.284 4.320 0.000 0.000 0.280 345 K C -0.861 175.409 176.600 -0.551 0.000 1.020 345 K CA 0.099 56.130 56.287 -0.426 0.000 1.008 345 K CB 0.812 32.995 32.500 -0.529 0.000 0.917 345 K HN 0.480 nan 8.250 nan 0.000 0.478 346 Y N 3.901 123.927 120.300 -0.457 0.000 2.613 346 Y HA 0.037 4.588 4.550 0.000 0.000 0.354 346 Y C -0.888 174.840 175.900 -0.286 0.000 1.063 346 Y CA -0.292 57.599 58.100 -0.348 0.000 1.384 346 Y CB -0.138 38.175 38.460 -0.245 0.000 1.199 346 Y HN 0.341 nan 8.280 nan 0.000 0.517 347 Y N 5.729 125.884 120.300 -0.241 0.000 2.365 347 Y HA 0.213 4.763 4.550 0.000 0.000 0.340 347 Y C -0.077 175.727 175.900 -0.159 0.000 1.016 347 Y CA -0.610 57.438 58.100 -0.087 0.000 1.196 347 Y CB 0.005 38.344 38.460 -0.202 0.000 1.167 347 Y HN 0.416 nan 8.280 nan 0.000 0.509 348 F N 1.400 121.340 119.950 -0.018 0.000 2.426 348 F HA 0.455 4.983 4.527 0.000 0.000 0.309 348 F C 1.234 176.576 175.800 -0.763 0.000 1.246 348 F CA 0.230 58.081 58.000 -0.248 0.000 1.229 348 F CB -0.121 38.888 39.000 0.015 0.000 1.255 348 F HN 0.680 nan 8.300 nan 0.000 0.558 349 G N 0.001 108.159 108.800 -1.071 0.000 2.846 349 G HA2 0.072 4.032 3.960 0.000 0.000 0.660 349 G HA3 0.072 4.032 3.960 0.000 0.000 0.660 349 G C 0.722 174.797 174.900 -1.374 0.000 1.464 349 G CA -0.465 44.090 45.100 -0.909 0.000 0.891 349 G HN 1.224 nan 8.290 nan 0.000 0.552 350 G N 0.910 109.306 108.800 -0.673 0.000 2.955 350 G HA2 0.068 4.028 3.960 0.000 0.000 0.210 350 G HA3 0.068 4.028 3.960 0.000 0.000 0.210 350 G C 0.743 175.569 174.900 -0.123 0.000 1.364 350 G CA 1.791 46.712 45.100 -0.297 0.000 0.788 350 G HN 2.010 nan 8.290 nan 0.000 0.715 351 N N -0.761 117.998 118.700 0.099 0.000 2.249 351 N HA 0.342 5.082 4.740 0.000 0.000 0.296 351 N C -0.685 174.918 175.510 0.155 0.000 1.051 351 N CA -0.856 52.360 53.050 0.277 0.000 0.815 351 N CB 1.593 40.376 38.487 0.493 0.000 1.487 351 N HN 0.456 nan 8.380 nan 0.000 0.475 352 Y N 0.433 120.692 120.300 -0.069 0.000 2.296 352 Y HA 0.604 5.154 4.550 0.000 0.000 0.343 352 Y C -0.025 175.861 175.900 -0.022 0.000 1.292 352 Y CA -0.581 57.399 58.100 -0.200 0.000 1.490 352 Y CB 0.424 38.436 38.460 -0.747 0.000 1.359 352 Y HN 0.423 nan 8.280 nan 0.000 0.599 353 R N 0.185 120.554 120.500 -0.218 0.000 2.869 353 R HA 0.294 4.634 4.340 0.000 0.000 0.263 353 R C -0.287 175.839 176.300 -0.290 0.000 1.066 353 R CA -0.932 54.967 56.100 -0.335 0.000 0.960 353 R CB 1.686 31.838 30.300 -0.246 0.000 1.221 353 R HN 0.916 nan 8.270 nan 0.000 0.474 354 K N -0.458 119.661 120.400 -0.468 0.000 2.493 354 K HA 0.216 4.536 4.320 0.000 0.000 0.207 354 K C -0.267 176.219 176.600 -0.191 0.000 1.033 354 K CA -0.205 55.916 56.287 -0.278 0.000 1.161 354 K CB 0.168 32.382 32.500 -0.477 0.000 0.873 354 K HN 0.257 nan 8.250 nan 0.000 0.491 355 T N 3.296 117.744 114.554 -0.176 0.000 2.933 355 T HA -0.085 4.265 4.350 0.000 0.000 0.306 355 T C -0.072 174.578 174.700 -0.083 0.000 1.045 355 T CA 0.528 62.551 62.100 -0.127 0.000 1.143 355 T CB 0.059 68.865 68.868 -0.102 0.000 1.003 355 T HN 0.439 nan 8.240 nan 0.000 0.540 356 D N 0.248 120.599 120.400 -0.081 0.000 2.705 356 D HA -0.144 4.496 4.640 0.000 0.000 0.240 356 D C -0.000 176.259 176.300 -0.068 0.000 1.137 356 D CA 0.131 54.090 54.000 -0.068 0.000 0.677 356 D CB -1.551 39.215 40.800 -0.058 0.000 1.049 356 D HN 0.459 nan 8.370 nan 0.000 0.427 357 V N 0.952 120.824 119.914 -0.068 0.000 2.969 357 V HA -0.236 3.884 4.120 0.000 0.000 0.276 357 V C 1.830 177.886 176.094 -0.065 0.000 0.993 357 V CA 1.378 63.651 62.300 -0.045 0.000 1.180 357 V CB -0.387 31.408 31.823 -0.046 0.000 0.804 357 V HN 0.301 nan 8.190 nan 0.000 0.445 358 E N 4.909 125.050 120.200 -0.099 0.000 2.318 358 E HA 0.296 4.647 4.350 0.000 0.000 0.193 358 E C 0.242 176.611 176.600 -0.384 0.000 0.998 358 E CA 0.614 56.805 56.400 -0.349 0.000 0.859 358 E CB 0.405 29.749 29.700 -0.594 0.000 0.812 358 E HN 0.846 nan 8.360 nan 0.000 0.492 359 F N -3.697 116.203 119.950 -0.083 0.000 3.008 359 F HA 0.113 4.640 4.527 0.000 0.000 0.337 359 F C -2.587 173.156 175.800 -0.096 0.000 1.105 359 F CA -1.775 56.132 58.000 -0.155 0.000 0.866 359 F CB 0.053 38.852 39.000 -0.336 0.000 1.571 359 F HN -0.296 nan 8.300 nan 0.000 0.448 360 P HA -0.082 nan 4.420 nan 0.000 0.201 360 P C -0.359 177.080 177.300 0.232 0.000 0.995 360 P CA 1.273 64.475 63.100 0.170 0.000 0.866 360 P CB -0.072 31.711 31.700 0.139 0.000 0.652 361 Y N 0.745 121.033 120.300 -0.019 0.000 2.643 361 Y HA -0.140 4.410 4.550 0.000 0.000 0.062 361 Y C 0.128 176.112 175.900 0.140 0.000 1.809 361 Y CA -0.046 58.010 58.100 -0.074 0.000 1.309 361 Y CB -1.200 37.037 38.460 -0.371 0.000 1.957 361 Y HN 0.400 nan 8.280 nan 0.000 0.277 362 D N 2.031 122.537 120.400 0.177 0.000 3.008 362 D HA 0.097 4.737 4.640 0.000 0.000 0.312 362 D C 0.622 177.048 176.300 0.210 0.000 1.361 362 D CA 0.191 54.218 54.000 0.045 0.000 0.858 362 D CB 0.040 40.438 40.800 -0.670 0.000 1.098 362 D HN 0.589 nan 8.370 nan 0.000 0.482 363 D N 0.782 121.313 120.400 0.218 0.000 2.133 363 D HA -0.161 4.479 4.640 0.000 0.000 0.195 363 D C 1.551 177.822 176.300 -0.049 0.000 0.997 363 D CA 1.082 55.139 54.000 0.096 0.000 0.840 363 D CB -0.968 39.851 40.800 0.031 0.000 0.947 363 D HN 0.313 nan 8.370 nan 0.000 0.452 364 G N 0.271 108.997 108.800 -0.123 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 0.169 174.896 174.900 -0.289 0.000 1.264 364 G CA -0.257 44.647 45.100 -0.327 0.000 0.876 364 G HN 0.398 nan 8.290 nan 0.000 0.610 365 I N 1.419 121.798 120.570 -0.319 0.000 2.349 365 I HA 0.136 4.306 4.170 0.000 0.000 0.302 365 I C 0.170 176.229 176.117 -0.098 0.000 1.180 365 I CA -0.020 61.093 61.300 -0.312 0.000 1.405 365 I CB -0.742 37.040 38.000 -0.363 0.000 1.474 365 I HN 0.309 nan 8.210 nan 0.000 0.632 366 I N 2.271 122.848 120.570 0.012 0.000 2.957 366 I HA 0.548 4.719 4.170 0.000 0.000 0.310 366 I C -0.781 175.555 176.117 0.366 0.000 1.063 366 I CA -0.946 60.556 61.300 0.335 0.000 1.033 366 I CB 1.753 39.850 38.000 0.162 0.000 1.230 366 I HN 0.465 nan 8.210 nan 0.000 0.447 367 W N 3.861 125.159 121.300 -0.004 0.000 1.851 367 W HA 0.469 5.130 4.660 0.000 0.000 0.303 367 W C 0.673 176.966 176.519 -0.375 0.000 0.969 367 W CA -0.151 57.170 57.345 -0.040 0.000 1.537 367 W CB 1.793 31.404 29.460 0.250 0.000 1.682 367 W HN 1.042 nan 8.180 nan 0.000 0.367 368 A N 1.380 123.897 122.820 -0.503 0.000 1.913 368 A HA -0.445 3.876 4.320 0.000 0.000 0.236 368 A C 1.917 178.886 177.584 -1.025 0.000 1.760 368 A CA 3.579 55.172 52.037 -0.741 0.000 0.740 368 A CB -1.526 17.063 19.000 -0.685 0.000 0.847 368 A HN 0.768 nan 8.150 nan 0.000 0.508 369 T N -6.574 107.400 114.554 -0.967 0.000 3.309 369 T HA -0.063 4.287 4.350 0.000 0.000 0.265 369 T C 0.571 175.253 174.700 -0.030 0.000 1.194 369 T CA 1.577 63.326 62.100 -0.585 0.000 1.037 369 T CB -0.342 68.306 68.868 -0.367 0.000 0.917 369 T HN 0.837 nan 8.240 nan 0.000 0.558 370 W N 2.109 123.318 121.300 -0.152 0.000 1.479 370 W HA 0.252 4.912 4.660 0.000 0.000 0.224 370 W C -0.619 176.120 176.519 0.366 0.000 0.799 370 W CA -0.443 57.007 57.345 0.176 0.000 1.149 370 W CB 0.364 30.048 29.460 0.374 0.000 0.935 370 W HN 0.622 nan 8.180 nan 0.000 0.454 371 H N 0.066 119.106 119.070 -0.050 0.000 2.917 371 H HA 0.113 4.669 4.556 0.000 0.000 0.272 371 H C -0.497 174.854 175.328 0.039 0.000 1.228 371 H CA -0.425 55.576 56.048 -0.079 0.000 1.614 371 H CB -0.628 29.132 29.762 -0.003 0.000 1.959 371 H HN 0.046 nan 8.280 nan 0.000 0.500 372 D N 2.313 122.761 120.400 0.081 0.000 2.429 372 D HA -0.082 4.559 4.640 0.000 0.000 0.233 372 D C 1.110 177.478 176.300 0.113 0.000 1.202 372 D CA -0.072 54.016 54.000 0.146 0.000 0.879 372 D CB 1.328 42.269 40.800 0.235 0.000 1.212 372 D HN 0.747 nan 8.370 nan 0.000 0.465 373 R N 0.262 120.777 120.500 0.025 0.000 2.366 373 R HA -0.019 4.321 4.340 0.000 0.000 0.201 373 R C 0.009 176.086 176.300 -0.370 0.000 1.057 373 R CA 0.130 56.104 56.100 -0.210 0.000 1.086 373 R CB -0.247 29.759 30.300 -0.490 0.000 0.914 373 R HN 0.517 nan 8.270 nan 0.000 0.476 374 W N 0.431 121.766 121.300 0.058 0.000 1.894 374 W HA 0.205 4.866 4.660 0.000 0.000 0.342 374 W C -1.037 175.525 176.519 0.071 0.000 0.861 374 W CA -0.996 56.199 57.345 -0.251 0.000 2.584 374 W CB 0.435 29.655 29.460 -0.400 0.000 1.373 374 W HN 0.036 nan 8.180 nan 0.000 0.599 375 Y N 1.156 121.673 120.300 0.362 0.000 2.541 375 Y HA 0.333 4.883 4.550 0.000 0.000 0.350 375 Y C -0.215 175.875 175.900 0.318 0.000 1.075 375 Y CA -0.949 57.339 58.100 0.313 0.000 1.302 375 Y CB 0.395 38.981 38.460 0.211 0.000 1.094 375 Y HN -0.200 nan 8.280 nan 0.000 0.579 376 S N 5.798 121.562 115.700 0.106 0.000 2.510 376 S HA 0.402 4.872 4.470 0.000 0.000 0.279 376 S C 0.128 174.534 174.600 -0.323 0.000 1.284 376 S CA -0.392 57.731 58.200 -0.127 0.000 1.059 376 S CB -0.041 63.080 63.200 -0.131 0.000 0.901 376 S HN 0.670 nan 8.310 nan 0.000 0.491 377 L N 4.812 125.771 121.223 -0.440 0.000 2.476 377 L HA 0.213 4.554 4.340 0.000 0.000 0.264 377 L C 1.721 178.178 176.870 -0.688 0.000 1.224 377 L CA -0.055 54.444 54.840 -0.568 0.000 0.821 377 L CB 0.310 42.102 42.059 -0.444 0.000 1.101 377 L HN 0.746 nan 8.230 nan 0.000 0.488 378 K N 0.992 120.747 120.400 -1.074 0.000 2.078 378 K HA 0.157 4.477 4.320 0.000 0.000 0.203 378 K C 0.398 176.601 176.600 -0.663 0.000 1.043 378 K CA 0.738 56.175 56.287 -1.416 0.000 0.960 378 K CB 0.350 31.725 32.500 -1.875 0.000 0.761 378 K HN 0.480 nan 8.250 nan 0.000 0.448 379 M N -0.056 119.215 119.600 -0.548 0.000 2.716 379 M HA 0.314 4.794 4.480 0.000 0.000 0.307 379 M C -1.154 174.908 176.300 -0.396 0.000 1.223 379 M CA -0.716 54.334 55.300 -0.416 0.000 0.871 379 M CB 2.665 35.072 32.600 -0.321 0.000 1.739 379 M HN -0.072 nan 8.290 nan 0.000 0.475 380 T N 0.094 114.351 114.554 -0.495 0.000 2.957 380 T HA 0.520 4.870 4.350 0.000 0.000 0.336 380 T C -1.539 172.891 174.700 -0.450 0.000 1.462 380 T CA -0.718 61.134 62.100 -0.413 0.000 1.073 380 T CB 2.039 70.689 68.868 -0.362 0.000 1.319 380 T HN 0.815 nan 8.240 nan 0.000 0.485 381 T N 1.930 116.326 114.554 -0.263 0.000 3.291 381 T HA 0.591 4.941 4.350 0.000 0.000 0.344 381 T C -1.706 172.896 174.700 -0.164 0.000 1.293 381 T CA -0.645 61.364 62.100 -0.152 0.000 1.108 381 T CB 0.937 69.803 68.868 -0.004 0.000 1.231 381 T HN 0.530 nan 8.240 nan 0.000 0.474 382 M N 5.988 125.511 119.600 -0.129 0.000 2.023 382 M HA 0.406 4.886 4.480 0.000 0.000 0.325 382 M C -0.059 176.165 176.300 -0.127 0.000 0.963 382 M CA -0.850 54.369 55.300 -0.135 0.000 0.928 382 M CB 1.343 33.903 32.600 -0.068 0.000 1.429 382 M HN 0.526 nan 8.290 nan 0.000 0.404 383 K N 2.411 122.740 120.400 -0.117 0.000 2.118 383 K HA 0.765 5.085 4.320 0.000 0.000 0.254 383 K C -1.440 175.276 176.600 0.195 0.000 0.961 383 K CA -0.876 55.432 56.287 0.034 0.000 0.876 383 K CB 2.116 34.606 32.500 -0.016 0.000 1.077 383 K HN 0.345 nan 8.250 nan 0.000 0.440 384 L N 2.117 123.515 121.223 0.292 0.000 2.346 384 L HA 0.562 4.902 4.340 0.000 0.000 0.274 384 L C -0.697 176.389 176.870 0.361 0.000 1.007 384 L CA -0.791 54.222 54.840 0.289 0.000 0.818 384 L CB 1.487 43.566 42.059 0.035 0.000 1.284 384 L HN 0.730 nan 8.230 nan 0.000 0.424 385 L N 3.970 125.343 121.223 0.250 0.000 2.455 385 L HA 0.599 4.939 4.340 0.000 0.000 0.264 385 L C -2.507 174.307 176.870 -0.094 0.000 0.968 385 L CA -1.731 53.004 54.840 -0.174 0.000 0.827 385 L CB 3.068 44.461 42.059 -1.110 0.000 1.317 385 L HN 0.376 nan 8.230 nan 0.000 0.407 386 P HA 0.017 nan 4.420 nan 0.000 0.260 386 P C 0.407 177.504 177.300 -0.338 0.000 1.185 386 P CA 0.121 62.906 63.100 -0.525 0.000 0.763 386 P CB 0.572 32.020 31.700 -0.420 0.000 0.776 387 M N 4.482 123.895 119.600 -0.313 0.000 2.143 387 M HA -0.121 4.359 4.480 0.000 0.000 0.258 387 M C 1.381 177.573 176.300 -0.179 0.000 1.071 387 M CA 1.827 56.993 55.300 -0.223 0.000 1.088 387 M CB -1.145 31.290 32.600 -0.275 0.000 1.360 387 M HN 0.395 nan 8.290 nan 0.000 0.404 388 G N 1.978 110.667 108.800 -0.184 0.000 3.197 388 G HA2 0.285 4.245 3.960 0.000 0.000 0.257 388 G HA3 0.285 4.245 3.960 0.000 0.000 0.257 388 G C -0.057 174.758 174.900 -0.142 0.000 0.835 388 G CA -0.241 44.777 45.100 -0.137 0.000 2.001 388 G HN 0.281 nan 8.290 nan 0.000 0.625 389 R N -0.077 120.341 120.500 -0.136 0.000 2.756 389 R HA 0.404 4.744 4.340 0.000 0.000 0.273 389 R C -0.689 175.556 176.300 -0.091 0.000 1.030 389 R CA -0.726 55.294 56.100 -0.133 0.000 0.887 389 R CB 0.879 31.056 30.300 -0.204 0.000 1.274 389 R HN 0.318 nan 8.270 nan 0.000 0.461 390 D N -0.478 119.882 120.400 -0.067 0.000 4.259 390 D HA -0.224 4.416 4.640 0.000 0.000 0.290 390 D C -0.625 175.715 176.300 0.067 0.000 2.199 390 D CA 0.308 54.304 54.000 -0.007 0.000 1.194 390 D CB -0.078 40.717 40.800 -0.010 0.000 1.003 390 D HN 0.344 nan 8.370 nan 0.000 1.204 391 L N 1.810 123.113 121.223 0.133 0.000 2.752 391 L HA 0.106 4.446 4.340 0.000 0.000 0.251 391 L C 1.664 178.633 176.870 0.164 0.000 1.436 391 L CA 1.335 56.375 54.840 0.333 0.000 1.181 391 L CB -0.676 41.507 42.059 0.206 0.000 1.414 391 L HN 0.385 nan 8.230 nan 0.000 0.448 392 S N 1.185 116.867 115.700 -0.029 0.000 2.398 392 S HA 0.100 4.570 4.470 0.000 0.000 0.220 392 S C 1.589 176.026 174.600 -0.271 0.000 1.046 392 S CA 0.533 58.664 58.200 -0.115 0.000 0.953 392 S CB -0.126 63.015 63.200 -0.099 0.000 0.856 392 S HN 0.599 nan 8.310 nan 0.000 0.506 393 G N 1.017 109.464 108.800 -0.589 0.000 3.352 393 G HA2 0.132 4.092 3.960 0.000 0.000 0.236 393 G HA3 0.132 4.092 3.960 0.000 0.000 0.236 393 G C 0.100 174.553 174.900 -0.745 0.000 1.324 393 G CA -0.015 44.728 45.100 -0.595 0.000 1.404 393 G HN 0.699 nan 8.290 nan 0.000 0.542 394 H N -1.185 117.887 119.070 0.004 0.000 3.234 394 H HA 0.191 4.748 4.556 0.000 0.000 0.253 394 H C 1.160 176.495 175.328 0.013 0.000 1.171 394 H CA -0.385 55.667 56.048 0.007 0.000 0.990 394 H CB -0.173 29.592 29.762 0.005 0.000 2.344 394 H HN 0.275 nan 8.280 nan 0.000 0.713 395 G N 0.000 108.829 108.800 0.048 0.000 5.446 395 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 395 G CA 0.000 45.128 45.100 0.047 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925