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 1zlw_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.034 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 V N 1.118 121.035 119.914 0.004 0.000 2.788 2 V HA 0.067 4.169 4.120 -0.030 0.000 0.307 2 V C -0.364 175.757 176.094 0.045 0.000 1.069 2 V CA 1.068 63.368 62.300 0.001 0.000 1.173 2 V CB 0.598 32.264 31.823 -0.261 0.000 0.925 2 V HN 0.503 nan 8.190 nan 0.000 0.492 3 Q N 3.426 123.328 119.800 0.171 0.000 2.352 3 Q HA 0.602 4.924 4.340 -0.030 0.000 0.270 3 Q C -1.984 174.124 176.000 0.179 0.000 1.006 3 Q CA -0.728 55.159 55.803 0.139 0.000 0.880 3 Q CB 2.304 31.100 28.738 0.097 0.000 1.392 3 Q HN 0.537 nan 8.270 nan 0.000 0.401 4 L N 1.107 122.405 121.223 0.126 0.000 2.354 4 L HA 0.829 5.151 4.340 -0.030 0.000 0.264 4 L C -1.123 175.792 176.870 0.075 0.000 1.008 4 L CA -0.914 53.977 54.840 0.084 0.000 0.819 4 L CB 2.106 44.198 42.059 0.056 0.000 1.339 4 L HN 0.394 nan 8.230 nan 0.000 0.420 5 V N 1.065 121.013 119.914 0.056 0.000 2.668 5 V HA 0.605 4.707 4.120 -0.030 0.000 0.304 5 V C -0.961 175.183 176.094 0.084 0.000 1.071 5 V CA -0.226 62.119 62.300 0.075 0.000 0.894 5 V CB 2.013 33.876 31.823 0.068 0.000 1.008 5 V HN 0.823 nan 8.190 nan 0.000 0.425 6 E N 3.566 123.832 120.200 0.110 0.000 2.283 6 E HA 0.779 5.111 4.350 -0.030 0.000 0.271 6 E C -0.437 176.237 176.600 0.124 0.000 1.031 6 E CA -0.098 56.400 56.400 0.164 0.000 0.868 6 E CB 1.795 31.643 29.700 0.246 0.000 1.094 6 E HN 0.930 nan 8.360 nan 0.000 0.401 7 S N 0.141 115.913 115.700 0.119 0.000 2.550 7 S HA 0.678 5.131 4.470 -0.030 0.000 0.270 7 S C 0.392 175.009 174.600 0.029 0.000 1.145 7 S CA -0.087 58.149 58.200 0.060 0.000 0.852 7 S CB 1.561 64.786 63.200 0.041 0.000 1.119 7 S HN 0.916 nan 8.310 nan 0.000 0.465 8 G N 1.007 109.805 108.800 -0.003 0.000 2.231 8 G HA2 0.026 3.968 3.960 -0.030 0.000 0.206 8 G HA3 0.026 3.968 3.960 -0.030 0.000 0.206 8 G C 0.892 175.753 174.900 -0.064 0.000 0.996 8 G CA 0.141 45.216 45.100 -0.041 0.000 0.645 8 G HN 1.641 nan 8.290 nan 0.000 0.498 9 G N -0.129 108.645 108.800 -0.042 0.000 2.846 9 G HA2 0.568 4.511 3.960 -0.030 0.000 0.257 9 G HA3 0.568 4.511 3.960 -0.030 0.000 0.257 9 G C 0.875 175.747 174.900 -0.048 0.000 1.253 9 G CA 1.537 46.608 45.100 -0.047 0.000 0.918 9 G HN 1.803 nan 8.290 nan 0.000 0.597 10 G N -1.716 107.060 108.800 -0.040 0.000 2.512 10 G HA2 0.392 4.334 3.960 -0.030 0.000 0.181 10 G HA3 0.392 4.334 3.960 -0.030 0.000 0.181 10 G C -1.640 173.243 174.900 -0.030 0.000 1.173 10 G CA -0.494 44.584 45.100 -0.036 0.000 0.988 10 G HN 0.998 nan 8.290 nan 0.000 0.485 11 L N 0.644 121.842 121.223 -0.041 0.000 2.385 11 L HA 0.764 5.086 4.340 -0.030 0.000 0.273 11 L C -0.825 176.013 176.870 -0.052 0.000 0.990 11 L CA -0.904 53.912 54.840 -0.040 0.000 0.821 11 L CB 2.127 44.157 42.059 -0.049 0.000 1.279 11 L HN 0.555 nan 8.230 nan 0.000 0.412 12 V N 2.130 122.019 119.914 -0.040 0.000 2.925 12 V HA 0.471 4.574 4.120 -0.030 0.000 0.311 12 V C -0.602 175.480 176.094 -0.020 0.000 1.104 12 V CA -1.213 61.067 62.300 -0.034 0.000 0.954 12 V CB 1.983 33.791 31.823 -0.025 0.000 1.022 12 V HN 0.572 nan 8.190 nan 0.000 0.427 13 K N 1.943 122.337 120.400 -0.010 0.000 2.185 13 K HA 0.696 4.999 4.320 -0.030 0.000 0.271 13 K C 0.419 177.071 176.600 0.087 0.000 1.013 13 K CA 0.055 56.366 56.287 0.040 0.000 0.943 13 K CB 1.082 33.627 32.500 0.075 0.000 0.998 13 K HN 1.013 nan 8.250 nan 0.000 0.468 14 A N 1.367 124.241 122.820 0.089 0.000 2.565 14 A HA 0.343 4.645 4.320 -0.030 0.000 0.237 14 A C 1.333 178.973 177.584 0.093 0.000 1.053 14 A CA 0.902 52.988 52.037 0.082 0.000 0.755 14 A CB -0.872 18.172 19.000 0.073 0.000 0.980 14 A HN 0.931 nan 8.150 nan 0.000 0.506 15 G N 1.373 110.215 108.800 0.070 0.000 2.225 15 G HA2 -0.038 3.904 3.960 -0.030 0.000 0.254 15 G HA3 -0.038 3.904 3.960 -0.030 0.000 0.254 15 G C 1.061 175.997 174.900 0.060 0.000 0.988 15 G CA 0.633 45.769 45.100 0.059 0.000 0.625 15 G HN 1.992 nan 8.290 nan 0.000 0.527 16 G N -0.336 108.508 108.800 0.073 0.000 2.653 16 G HA2 0.543 4.485 3.960 -0.030 0.000 0.265 16 G HA3 0.543 4.485 3.960 -0.030 0.000 0.265 16 G C -0.000 174.906 174.900 0.011 0.000 1.237 16 G CA 0.795 45.930 45.100 0.059 0.000 0.946 16 G HN 0.941 nan 8.290 nan 0.000 0.522 17 S N -1.227 114.465 115.700 -0.013 0.000 2.513 17 S HA 0.656 5.108 4.470 -0.030 0.000 0.299 17 S C -1.166 173.375 174.600 -0.099 0.000 1.087 17 S CA -0.365 57.796 58.200 -0.065 0.000 1.012 17 S CB 1.712 64.876 63.200 -0.060 0.000 1.044 17 S HN 0.616 nan 8.310 nan 0.000 0.485 18 L N 3.183 124.303 121.223 -0.171 0.000 2.513 18 L HA 0.648 4.971 4.340 -0.030 0.000 0.261 18 L C -1.973 174.726 176.870 -0.285 0.000 0.945 18 L CA -0.307 54.412 54.840 -0.201 0.000 0.848 18 L CB 1.418 43.352 42.059 -0.210 0.000 1.334 18 L HN 0.691 nan 8.230 nan 0.000 0.407 19 I N 5.314 125.743 120.570 -0.235 0.000 2.436 19 I HA 0.464 4.617 4.170 -0.030 0.000 0.289 19 I C -0.821 175.168 176.117 -0.213 0.000 1.010 19 I CA -0.686 60.470 61.300 -0.239 0.000 1.098 19 I CB 1.694 39.606 38.000 -0.147 0.000 1.266 19 I HN 0.415 nan 8.210 nan 0.000 0.434 20 L N 4.969 126.011 121.223 -0.301 0.000 2.334 20 L HA 0.623 4.946 4.340 -0.030 0.000 0.272 20 L C 0.287 177.134 176.870 -0.039 0.000 1.020 20 L CA -0.347 54.346 54.840 -0.245 0.000 0.812 20 L CB 2.139 43.862 42.059 -0.559 0.000 1.264 20 L HN 0.782 nan 8.230 nan 0.000 0.439 21 S N 0.298 116.049 115.700 0.085 0.000 2.745 21 S HA 0.774 5.226 4.470 -0.030 0.000 0.306 21 S C -0.902 173.828 174.600 0.216 0.000 1.137 21 S CA -0.793 57.453 58.200 0.076 0.000 0.900 21 S CB 2.179 65.300 63.200 -0.131 0.000 1.176 21 S HN 0.839 nan 8.310 nan 0.000 0.520 22 c N 0.216 118.872 118.600 0.093 0.000 3.113 22 c HA 0.842 5.394 4.570 -0.030 0.000 0.376 22 c C -0.134 174.018 174.090 0.103 0.000 1.077 22 c CA 0.540 56.917 56.329 0.080 0.000 1.253 22 c CB 0.554 43.008 42.510 -0.092 0.000 1.637 22 c HN 1.539 nan 8.230 nan 0.000 0.535 23 G N 2.821 111.671 108.800 0.084 0.000 2.619 23 G HA2 0.854 4.796 3.960 -0.030 0.000 0.296 23 G HA3 0.854 4.796 3.960 -0.030 0.000 0.296 23 G C -0.883 173.951 174.900 -0.110 0.000 1.334 23 G CA 0.039 45.142 45.100 0.006 0.000 0.934 23 G HN 2.038 nan 8.290 nan 0.000 0.476 24 V N -1.815 117.947 119.914 -0.253 0.000 3.046 24 V HA 0.961 5.063 4.120 -0.030 0.000 0.316 24 V C -0.284 175.696 176.094 -0.190 0.000 1.104 24 V CA -0.817 61.339 62.300 -0.240 0.000 1.006 24 V CB 1.793 33.266 31.823 -0.583 0.000 1.058 24 V HN 0.774 nan 8.190 nan 0.000 0.440 25 S N 2.069 117.745 115.700 -0.039 0.000 2.536 25 S HA 0.602 5.055 4.470 -0.030 0.000 0.287 25 S C -0.217 174.476 174.600 0.154 0.000 1.101 25 S CA -0.392 57.811 58.200 0.004 0.000 0.950 25 S CB 1.212 64.431 63.200 0.032 0.000 1.056 25 S HN 1.080 nan 8.310 nan 0.000 0.481 26 N N 0.738 119.492 118.700 0.090 0.000 2.776 26 N HA -0.175 4.548 4.740 -0.030 0.000 0.250 26 N C -0.582 175.106 175.510 0.296 0.000 1.112 26 N CA 1.642 54.779 53.050 0.145 0.000 0.733 26 N CB -1.814 36.746 38.487 0.122 0.000 1.097 26 N HN 0.718 nan 8.380 nan 0.000 0.558 27 F N -2.920 117.006 119.950 -0.041 0.000 2.799 27 F HA 0.654 5.163 4.527 -0.030 0.000 0.316 27 F C -1.076 174.704 175.800 -0.035 0.000 1.155 27 F CA -1.377 56.610 58.000 -0.023 0.000 0.916 27 F CB 0.893 39.883 39.000 -0.017 0.000 1.294 27 F HN -0.338 nan 8.300 nan 0.000 0.447 28 R N 2.538 122.990 120.500 -0.081 0.000 2.474 28 R HA 0.462 4.784 4.340 -0.030 0.000 0.295 28 R C 0.964 177.197 176.300 -0.112 0.000 0.980 28 R CA -0.410 55.569 56.100 -0.201 0.000 0.934 28 R CB 1.567 31.836 30.300 -0.050 0.000 1.101 28 R HN 1.011 nan 8.270 nan 0.000 0.469 29 I N -1.027 119.414 120.570 -0.215 0.000 2.928 29 I HA -0.124 4.029 4.170 -0.030 0.000 0.266 29 I C 1.241 177.427 176.117 0.116 0.000 1.234 29 I CA 0.734 62.037 61.300 0.004 0.000 1.483 29 I CB -0.170 37.763 38.000 -0.111 0.000 1.097 29 I HN 0.297 nan 8.210 nan 0.000 0.455 30 S N 2.558 118.281 115.700 0.039 0.000 2.392 30 S HA -0.212 4.240 4.470 -0.030 0.000 0.232 30 S C 2.187 176.788 174.600 0.002 0.000 1.041 30 S CA 1.465 59.677 58.200 0.020 0.000 1.026 30 S CB -0.762 62.438 63.200 -0.001 0.000 0.845 30 S HN 0.685 nan 8.310 nan 0.000 0.465 31 A N 1.174 123.970 122.820 -0.040 0.000 2.167 31 A HA 0.121 4.423 4.320 -0.030 0.000 0.214 31 A C 0.428 177.822 177.584 -0.317 0.000 1.151 31 A CA 0.454 52.361 52.037 -0.216 0.000 0.735 31 A CB -0.334 18.456 19.000 -0.350 0.000 0.802 31 A HN 0.623 nan 8.150 nan 0.000 0.467 32 H N -1.224 117.863 119.070 0.027 0.000 2.492 32 H HA 0.436 4.975 4.556 -0.029 0.000 0.345 32 H C -0.167 175.150 175.328 -0.018 0.000 1.136 32 H CA -0.365 55.685 56.048 0.004 0.000 1.202 32 H CB 1.084 30.857 29.762 0.019 0.000 1.524 32 H HN -0.002 nan 8.280 nan 0.000 0.506 33 T N 4.493 119.095 114.554 0.079 0.000 2.916 33 T HA 0.153 4.485 4.350 -0.030 0.000 0.303 33 T C 0.148 174.823 174.700 -0.042 0.000 1.025 33 T CA -0.090 62.027 62.100 0.028 0.000 1.142 33 T CB 0.047 68.930 68.868 0.025 0.000 0.947 33 T HN 0.279 nan 8.240 nan 0.000 0.544 34 M N 3.692 123.251 119.600 -0.068 0.000 2.528 34 M HA 0.465 4.927 4.480 -0.030 0.000 0.321 34 M C -0.057 176.114 176.300 -0.215 0.000 1.153 34 M CA -0.694 54.494 55.300 -0.187 0.000 0.951 34 M CB 1.882 34.388 32.600 -0.157 0.000 1.705 34 M HN 0.519 nan 8.290 nan 0.000 0.451 35 N N 0.783 119.246 118.700 -0.396 0.000 2.284 35 N HA 0.501 5.223 4.740 -0.030 0.000 0.289 35 N C -1.928 173.380 175.510 -0.338 0.000 1.179 35 N CA -0.377 52.505 53.050 -0.280 0.000 0.774 35 N CB 2.378 40.569 38.487 -0.493 0.000 1.548 35 N HN 0.581 nan 8.380 nan 0.000 0.473 36 W N 0.894 122.198 121.300 0.007 0.000 2.600 36 W HA 0.561 5.203 4.660 -0.030 0.000 0.325 36 W C -0.495 176.117 176.519 0.156 0.000 1.034 36 W CA -0.556 56.847 57.345 0.095 0.000 1.226 36 W CB 1.476 31.005 29.460 0.115 0.000 1.379 36 W HN -0.007 nan 8.180 nan 0.000 0.466 37 V N 4.106 124.331 119.914 0.518 0.000 2.864 37 V HA 0.641 4.744 4.120 -0.030 0.000 0.314 37 V C -0.198 176.215 176.094 0.531 0.000 1.073 37 V CA -1.330 61.274 62.300 0.506 0.000 0.956 37 V CB 2.008 34.175 31.823 0.574 0.000 1.023 37 V HN 0.576 nan 8.190 nan 0.000 0.435 38 R N 2.453 123.144 120.500 0.318 0.000 2.807 38 R HA 0.825 5.147 4.340 -0.030 0.000 0.276 38 R C -0.818 175.591 176.300 0.181 0.000 0.979 38 R CA -1.022 55.126 56.100 0.080 0.000 0.928 38 R CB 2.293 32.305 30.300 -0.480 0.000 1.191 38 R HN 0.638 nan 8.270 nan 0.000 0.471 39 R N 2.138 122.738 120.500 0.167 0.000 2.360 39 R HA 0.301 4.623 4.340 -0.030 0.000 0.318 39 R C -0.416 175.917 176.300 0.054 0.000 0.950 39 R CA -0.738 55.465 56.100 0.172 0.000 0.837 39 R CB 1.665 32.149 30.300 0.307 0.000 1.165 39 R HN 0.653 nan 8.270 nan 0.000 0.458 40 V N 2.892 122.832 119.914 0.044 0.000 2.834 40 V HA 0.407 4.509 4.120 -0.030 0.000 0.301 40 V C -1.586 174.528 176.094 0.033 0.000 1.066 40 V CA -1.552 60.764 62.300 0.026 0.000 1.052 40 V CB 1.069 32.911 31.823 0.031 0.000 1.021 40 V HN 0.731 nan 8.190 nan 0.000 0.480 41 P HA -0.155 nan 4.420 nan 0.000 0.217 41 P C 1.627 178.943 177.300 0.027 0.000 1.151 41 P CA 2.212 65.329 63.100 0.028 0.000 0.849 41 P CB -0.238 31.478 31.700 0.027 0.000 0.787 42 G N -0.860 107.956 108.800 0.026 0.000 2.516 42 G HA2 -0.061 3.881 3.960 -0.030 0.000 0.221 42 G HA3 -0.061 3.881 3.960 -0.030 0.000 0.221 42 G C 1.347 176.260 174.900 0.022 0.000 1.107 42 G CA 1.263 46.377 45.100 0.023 0.000 0.747 42 G HN 0.542 nan 8.290 nan 0.000 0.567 43 G N -1.801 107.016 108.800 0.028 0.000 2.238 43 G HA2 0.017 3.960 3.960 -0.030 0.000 0.217 43 G HA3 0.017 3.960 3.960 -0.030 0.000 0.217 43 G C 0.757 175.672 174.900 0.025 0.000 0.996 43 G CA 0.269 45.384 45.100 0.025 0.000 0.632 43 G HN 1.204 nan 8.290 nan 0.000 0.503 44 G N -0.072 108.746 108.800 0.030 0.000 2.504 44 G HA2 0.644 4.586 3.960 -0.030 0.000 0.288 44 G HA3 0.644 4.586 3.960 -0.030 0.000 0.288 44 G C 0.194 175.128 174.900 0.057 0.000 1.182 44 G CA -0.573 44.547 45.100 0.034 0.000 0.894 44 G HN 0.618 nan 8.290 nan 0.000 0.521 45 L N -0.285 120.977 121.223 0.065 0.000 2.375 45 L HA 0.585 4.907 4.340 -0.030 0.000 0.268 45 L C 0.144 177.098 176.870 0.141 0.000 1.058 45 L CA -0.515 54.395 54.840 0.116 0.000 0.803 45 L CB 1.644 43.778 42.059 0.125 0.000 1.212 45 L HN 0.485 nan 8.230 nan 0.000 0.451 46 E N 0.880 121.195 120.200 0.193 0.000 2.432 46 E HA 0.102 4.434 4.350 -0.030 0.000 0.272 46 E C -1.573 175.202 176.600 0.292 0.000 0.937 46 E CA -0.568 55.953 56.400 0.201 0.000 0.812 46 E CB 1.261 31.037 29.700 0.127 0.000 1.377 46 E HN 0.439 nan 8.360 nan 0.000 0.399 47 W N 5.293 126.695 121.300 0.171 0.000 2.295 47 W HA 0.037 4.680 4.660 -0.028 0.000 0.335 47 W C -0.236 176.428 176.519 0.242 0.000 1.351 47 W CA 0.379 57.861 57.345 0.228 0.000 1.273 47 W CB 0.656 30.227 29.460 0.185 0.000 1.214 47 W HN 0.339 nan 8.180 nan 0.000 0.563 48 V N 4.780 124.421 119.914 -0.454 0.000 2.743 48 V HA 0.497 4.600 4.120 -0.030 0.000 0.237 48 V C 0.819 176.429 176.094 -0.807 0.000 1.113 48 V CA 0.899 62.988 62.300 -0.353 0.000 1.141 48 V CB -0.668 31.268 31.823 0.188 0.000 0.873 48 V HN 0.786 nan 8.190 nan 0.000 0.486 49 A N -0.229 122.074 122.820 -0.862 0.000 2.586 49 A HA 0.759 5.062 4.320 -0.030 0.000 0.291 49 A C -0.819 176.736 177.584 -0.049 0.000 1.062 49 A CA 0.268 52.000 52.037 -0.509 0.000 0.666 49 A CB 1.631 20.627 19.000 -0.007 0.000 1.281 49 A HN 0.638 nan 8.150 nan 0.000 0.421 50 S N 0.469 116.197 115.700 0.047 0.000 2.533 50 S HA 0.786 5.239 4.470 -0.030 0.000 0.271 50 S C -0.838 173.790 174.600 0.047 0.000 1.143 50 S CA -0.373 57.944 58.200 0.194 0.000 0.891 50 S CB 1.118 64.599 63.200 0.470 0.000 1.105 50 S HN 1.607 nan 8.310 nan 0.000 0.468 51 I N 1.790 122.395 120.570 0.058 0.000 3.522 51 I HA 0.683 4.835 4.170 -0.030 0.000 0.292 51 I C -0.141 176.019 176.117 0.072 0.000 1.147 51 I CA -0.815 60.516 61.300 0.050 0.000 1.032 51 I CB 2.242 40.279 38.000 0.062 0.000 1.337 51 I HN 0.970 nan 8.210 nan 0.000 0.496 52 T N -0.695 113.891 114.554 0.054 0.000 2.928 52 T HA 0.346 4.678 4.350 -0.030 0.000 0.284 52 T C 0.318 175.044 174.700 0.044 0.000 1.008 52 T CA -0.005 62.118 62.100 0.039 0.000 1.057 52 T CB 1.374 70.251 68.868 0.016 0.000 1.018 52 T HN 0.700 nan 8.240 nan 0.000 0.493 53 S N 0.679 116.402 115.700 0.039 0.000 3.319 53 S HA -0.252 4.200 4.470 -0.030 0.000 0.319 53 S C 1.008 175.641 174.600 0.056 0.000 1.236 53 S CA 0.804 59.030 58.200 0.042 0.000 0.964 53 S CB -2.401 60.821 63.200 0.036 0.000 1.040 53 S HN 1.425 nan 8.310 nan 0.000 0.620 54 S N -1.611 114.127 115.700 0.065 0.000 3.473 54 S HA -0.270 4.182 4.470 -0.030 0.000 0.339 54 S C 1.248 175.898 174.600 0.083 0.000 1.148 54 S CA 1.205 59.448 58.200 0.072 0.000 0.969 54 S CB -2.073 61.168 63.200 0.068 0.000 0.936 54 S HN 0.822 nan 8.310 nan 0.000 0.530 55 T N -0.478 114.136 114.554 0.100 0.000 2.803 55 T HA -0.060 4.272 4.350 -0.030 0.000 0.269 55 T C 0.291 175.119 174.700 0.214 0.000 1.052 55 T CA 1.790 63.968 62.100 0.131 0.000 1.136 55 T CB -0.089 68.853 68.868 0.122 0.000 0.864 55 T HN 0.664 nan 8.240 nan 0.000 0.467 56 Y N 0.565 120.891 120.300 0.045 0.000 2.442 56 Y HA 0.484 5.017 4.550 -0.029 0.000 0.330 56 Y C -1.157 174.768 175.900 0.041 0.000 1.100 56 Y CA -1.475 56.654 58.100 0.048 0.000 1.034 56 Y CB 1.184 39.669 38.460 0.042 0.000 1.285 56 Y HN -0.173 nan 8.280 nan 0.000 0.440 57 R N 3.498 123.608 120.500 -0.649 0.000 2.740 57 R HA 0.548 4.871 4.340 -0.030 0.000 0.282 57 R C -1.753 174.100 176.300 -0.745 0.000 0.969 57 R CA -1.039 54.761 56.100 -0.501 0.000 0.918 57 R CB 2.008 32.149 30.300 -0.265 0.000 1.175 57 R HN 0.606 nan 8.270 nan 0.000 0.464 58 D N 0.651 120.696 120.400 -0.591 0.000 2.661 58 D HA 0.419 5.041 4.640 -0.030 0.000 0.228 58 D C -1.619 174.401 176.300 -0.468 0.000 1.183 58 D CA -0.407 53.444 54.000 -0.248 0.000 0.844 58 D CB 1.533 42.525 40.800 0.320 0.000 1.555 58 D HN 0.322 nan 8.370 nan 0.000 0.453 59 Y N -0.104 120.311 120.300 0.191 0.000 2.513 59 Y HA 0.595 5.127 4.550 -0.030 0.000 0.340 59 Y C 0.384 176.243 175.900 -0.068 0.000 1.055 59 Y CA -1.327 56.686 58.100 -0.144 0.000 1.020 59 Y CB 1.875 40.293 38.460 -0.070 0.000 1.301 59 Y HN 0.415 nan 8.280 nan 0.000 0.453 60 A N 1.662 124.366 122.820 -0.193 0.000 2.520 60 A HA 0.037 4.339 4.320 -0.030 0.000 0.235 60 A C 0.897 178.526 177.584 0.075 0.000 1.065 60 A CA 0.074 52.167 52.037 0.093 0.000 0.764 60 A CB 0.137 19.141 19.000 0.007 0.000 1.002 60 A HN 0.918 nan 8.150 nan 0.000 0.502 61 D N 2.028 122.496 120.400 0.112 0.000 2.106 61 D HA -0.201 4.422 4.640 -0.030 0.000 0.191 61 D C 2.262 178.547 176.300 -0.026 0.000 0.997 61 D CA 2.075 56.107 54.000 0.053 0.000 0.834 61 D CB -0.453 40.386 40.800 0.064 0.000 0.956 61 D HN 0.721 nan 8.370 nan 0.000 0.448 62 A N 0.619 123.418 122.820 -0.036 0.000 1.997 62 A HA -0.202 4.101 4.320 -0.030 0.000 0.221 62 A C 2.352 179.807 177.584 -0.214 0.000 1.172 62 A CA 2.473 54.456 52.037 -0.090 0.000 0.645 62 A CB -0.530 18.431 19.000 -0.065 0.000 0.813 62 A HN 0.303 nan 8.150 nan 0.000 0.454 63 V N -3.806 115.919 119.914 -0.316 0.000 3.643 63 V HA 0.283 4.386 4.120 -0.030 0.000 0.280 63 V C 0.707 176.550 176.094 -0.420 0.000 1.351 63 V CA 0.201 62.124 62.300 -0.627 0.000 1.073 63 V CB -0.696 30.390 31.823 -1.229 0.000 0.863 63 V HN 0.332 nan 8.190 nan 0.000 0.436 64 K N 1.073 121.337 120.400 -0.227 0.000 2.559 64 K HA 0.333 4.636 4.320 -0.030 0.000 0.279 64 K C 1.433 177.916 176.600 -0.195 0.000 0.967 64 K CA 1.528 57.698 56.287 -0.196 0.000 1.000 64 K CB 0.151 32.617 32.500 -0.056 0.000 0.890 64 K HN 0.722 nan 8.250 nan 0.000 0.501 65 G N 2.728 111.400 108.800 -0.213 0.000 2.267 65 G HA2 -0.332 3.611 3.960 -0.030 0.000 0.257 65 G HA3 -0.332 3.611 3.960 -0.030 0.000 0.257 65 G C 0.891 175.723 174.900 -0.114 0.000 0.998 65 G CA 0.650 45.665 45.100 -0.141 0.000 0.620 65 G HN 0.700 nan 8.290 nan 0.000 0.529 66 R N -1.578 118.857 120.500 -0.108 0.000 2.435 66 R HA 0.399 4.721 4.340 -0.030 0.000 0.221 66 R C -0.214 176.236 176.300 0.250 0.000 0.885 66 R CA 0.067 56.191 56.100 0.040 0.000 1.018 66 R CB 0.634 30.956 30.300 0.037 0.000 1.259 66 R HN 0.252 nan 8.270 nan 0.000 0.597 67 F N 0.180 119.973 119.950 -0.261 0.000 2.546 67 F HA 0.466 4.976 4.527 -0.028 0.000 0.320 67 F C -0.008 175.604 175.800 -0.314 0.000 1.076 67 F CA -1.006 56.850 58.000 -0.240 0.000 0.928 67 F CB 2.318 41.215 39.000 -0.171 0.000 1.189 67 F HN -0.350 nan 8.300 nan 0.000 0.465 68 T N 2.071 116.637 114.554 0.020 0.000 2.928 68 T HA 0.427 4.759 4.350 -0.030 0.000 0.296 68 T C -1.313 173.522 174.700 0.225 0.000 1.000 68 T CA -0.520 61.653 62.100 0.121 0.000 0.989 68 T CB 1.874 70.759 68.868 0.029 0.000 1.005 68 T HN 0.443 nan 8.240 nan 0.000 0.442 69 V N 3.254 123.418 119.914 0.417 0.000 2.481 69 V HA 0.817 4.919 4.120 -0.030 0.000 0.286 69 V C -0.376 175.866 176.094 0.247 0.000 1.042 69 V CA 0.209 62.690 62.300 0.301 0.000 0.928 69 V CB 1.582 33.569 31.823 0.272 0.000 0.986 69 V HN 0.917 nan 8.190 nan 0.000 0.462 70 S N 5.698 121.564 115.700 0.278 0.000 2.632 70 S HA 0.806 5.259 4.470 -0.030 0.000 0.289 70 S C -0.912 173.867 174.600 0.298 0.000 1.115 70 S CA -0.875 57.476 58.200 0.252 0.000 0.889 70 S CB 1.871 65.210 63.200 0.230 0.000 1.116 70 S HN 1.030 nan 8.310 nan 0.000 0.486 71 R N 0.632 121.275 120.500 0.239 0.000 2.740 71 R HA 0.713 5.036 4.340 -0.030 0.000 0.273 71 R C -2.311 174.105 176.300 0.192 0.000 0.998 71 R CA -0.760 55.454 56.100 0.190 0.000 0.900 71 R CB 1.543 31.909 30.300 0.110 0.000 1.223 71 R HN 0.482 nan 8.270 nan 0.000 0.466 72 D N 1.368 121.870 120.400 0.169 0.000 2.346 72 D HA 0.186 4.809 4.640 -0.030 0.000 0.255 72 D C -0.465 175.875 176.300 0.066 0.000 1.276 72 D CA -0.470 53.630 54.000 0.167 0.000 0.941 72 D CB 1.279 42.263 40.800 0.306 0.000 1.199 72 D HN 0.551 nan 8.370 nan 0.000 0.537 73 D N 2.350 122.772 120.400 0.037 0.000 2.224 73 D HA -0.059 4.563 4.640 -0.030 0.000 0.205 73 D C 1.928 178.208 176.300 -0.033 0.000 0.965 73 D CA 0.490 54.483 54.000 -0.011 0.000 0.852 73 D CB 0.654 41.455 40.800 0.001 0.000 0.947 73 D HN 0.426 nan 8.370 nan 0.000 0.494 74 L N 0.630 121.853 121.223 -0.001 0.000 2.291 74 L HA -0.055 4.267 4.340 -0.030 0.000 0.214 74 L C 1.682 178.532 176.870 -0.034 0.000 1.120 74 L CA 1.024 55.859 54.840 -0.009 0.000 0.799 74 L CB 0.178 42.248 42.059 0.019 0.000 0.925 74 L HN -0.132 nan 8.230 nan 0.000 0.446 75 E N -1.250 118.923 120.200 -0.044 0.000 2.630 75 E HA 0.063 4.396 4.350 -0.030 0.000 0.218 75 E C -0.689 175.615 176.600 -0.493 0.000 0.977 75 E CA 0.031 56.338 56.400 -0.155 0.000 1.038 75 E CB 0.485 30.207 29.700 0.037 0.000 1.051 75 E HN 0.298 nan 8.360 nan 0.000 0.487 76 D N 0.552 120.729 120.400 -0.371 0.000 2.828 76 D HA -0.188 4.434 4.640 -0.030 0.000 0.241 76 D C -0.682 175.217 176.300 -0.669 0.000 1.142 76 D CA 0.902 54.625 54.000 -0.461 0.000 0.755 76 D CB -1.594 38.913 40.800 -0.489 0.000 1.014 76 D HN 0.183 nan 8.370 nan 0.000 0.420 77 F N -0.658 119.208 119.950 -0.140 0.000 2.561 77 F HA 0.611 5.121 4.527 -0.027 0.000 0.321 77 F C 0.641 176.291 175.800 -0.250 0.000 1.065 77 F CA -1.031 56.827 58.000 -0.236 0.000 0.934 77 F CB 1.983 40.811 39.000 -0.288 0.000 1.215 77 F HN -0.234 nan 8.300 nan 0.000 0.471 78 V N 1.913 121.767 119.914 -0.101 0.000 2.735 78 V HA 0.425 4.527 4.120 -0.030 0.000 0.310 78 V C -1.300 174.768 176.094 -0.044 0.000 1.061 78 V CA -1.077 61.191 62.300 -0.053 0.000 0.913 78 V CB 2.118 33.908 31.823 -0.056 0.000 1.005 78 V HN 0.533 nan 8.190 nan 0.000 0.428 79 Y N 3.574 124.086 120.300 0.353 0.000 2.509 79 Y HA 0.777 5.309 4.550 -0.031 0.000 0.341 79 Y C -0.370 175.648 175.900 0.196 0.000 1.038 79 Y CA -0.952 57.298 58.100 0.250 0.000 1.089 79 Y CB 1.967 40.474 38.460 0.079 0.000 1.241 79 Y HN 0.474 nan 8.280 nan 0.000 0.468 80 L N 2.901 124.060 121.223 -0.107 0.000 2.404 80 L HA 0.460 4.782 4.340 -0.030 0.000 0.272 80 L C -0.892 175.702 176.870 -0.460 0.000 0.980 80 L CA -0.441 54.086 54.840 -0.522 0.000 0.836 80 L CB 1.402 42.563 42.059 -1.497 0.000 1.238 80 L HN 0.674 nan 8.230 nan 0.000 0.408 81 Q N 4.345 123.957 119.800 -0.314 0.000 2.249 81 Q HA 0.763 5.085 4.340 -0.030 0.000 0.226 81 Q C -1.017 174.652 176.000 -0.550 0.000 0.983 81 Q CA -0.442 55.163 55.803 -0.330 0.000 0.930 81 Q CB 1.868 30.495 28.738 -0.184 0.000 1.193 81 Q HN 0.639 nan 8.270 nan 0.000 0.508 82 M N 0.392 120.035 119.600 0.072 0.000 2.569 82 M HA 0.350 4.812 4.480 -0.030 0.000 0.287 82 M C -1.589 174.760 176.300 0.082 0.000 1.130 82 M CA -0.407 54.953 55.300 0.100 0.000 0.885 82 M CB 2.515 35.155 32.600 0.068 0.000 1.759 82 M HN 0.499 nan 8.290 nan 0.000 0.515 83 R N 0.499 121.055 120.500 0.093 0.000 2.807 83 R HA 0.576 4.898 4.340 -0.030 0.000 0.276 83 R C 0.605 176.950 176.300 0.075 0.000 0.979 83 R CA -0.850 55.291 56.100 0.069 0.000 0.928 83 R CB 2.156 32.487 30.300 0.053 0.000 1.191 83 R HN 0.493 nan 8.270 nan 0.000 0.471 84 V N 2.107 122.057 119.914 0.060 0.000 2.317 84 V HA -0.309 3.793 4.120 -0.030 0.000 0.251 84 V C 2.263 178.396 176.094 0.066 0.000 1.065 84 V CA 2.348 64.683 62.300 0.058 0.000 1.049 84 V CB -0.514 31.335 31.823 0.045 0.000 0.651 84 V HN 0.837 nan 8.190 nan 0.000 0.450 85 E N -0.354 119.882 120.200 0.060 0.000 2.409 85 E HA -0.230 4.102 4.350 -0.030 0.000 0.198 85 E C 1.229 177.885 176.600 0.092 0.000 1.024 85 E CA 1.191 57.627 56.400 0.061 0.000 0.861 85 E CB -0.543 29.182 29.700 0.042 0.000 0.788 85 E HN 0.585 nan 8.360 nan 0.000 0.521 86 D N 1.517 121.998 120.400 0.134 0.000 2.378 86 D HA -0.033 4.589 4.640 -0.030 0.000 0.222 86 D C 0.003 176.466 176.300 0.272 0.000 0.980 86 D CA 0.592 54.741 54.000 0.248 0.000 0.907 86 D CB -0.208 40.779 40.800 0.311 0.000 0.899 86 D HN 0.083 nan 8.370 nan 0.000 0.527 87 T N 1.323 115.975 114.554 0.163 0.000 2.817 87 T HA 0.439 4.771 4.350 -0.030 0.000 0.295 87 T C 0.237 174.989 174.700 0.086 0.000 0.958 87 T CA 0.043 62.223 62.100 0.135 0.000 1.157 87 T CB 0.816 69.733 68.868 0.081 0.000 0.898 87 T HN 0.167 nan 8.240 nan 0.000 0.536 88 A N 3.720 126.583 122.820 0.073 0.000 2.522 88 A HA 0.551 4.854 4.320 -0.030 0.000 0.291 88 A C -1.195 176.348 177.584 -0.070 0.000 1.039 88 A CA -0.990 51.009 52.037 -0.064 0.000 0.643 88 A CB 0.567 19.418 19.000 -0.248 0.000 1.310 88 A HN 0.712 nan 8.150 nan 0.000 0.436 89 I N 1.166 121.673 120.570 -0.106 0.000 2.416 89 I HA 0.282 4.435 4.170 -0.030 0.000 0.288 89 I C -0.902 175.005 176.117 -0.350 0.000 1.051 89 I CA 0.072 61.272 61.300 -0.167 0.000 1.375 89 I CB 0.394 38.254 38.000 -0.233 0.000 1.407 89 I HN 0.532 nan 8.210 nan 0.000 0.516 90 Y N 5.968 126.169 120.300 -0.165 0.000 2.326 90 Y HA 0.419 4.952 4.550 -0.029 0.000 0.337 90 Y C -0.540 175.348 175.900 -0.021 0.000 1.023 90 Y CA -0.271 57.839 58.100 0.016 0.000 1.143 90 Y CB 0.792 39.303 38.460 0.086 0.000 1.183 90 Y HN 0.328 nan 8.280 nan 0.000 0.485 91 Y N 1.682 122.286 120.300 0.506 0.000 2.409 91 Y HA 0.516 5.049 4.550 -0.027 0.000 0.339 91 Y C 0.040 176.048 175.900 0.180 0.000 1.033 91 Y CA -1.528 56.808 58.100 0.393 0.000 1.094 91 Y CB 1.094 39.851 38.460 0.495 0.000 1.210 91 Y HN 0.623 nan 8.280 nan 0.000 0.456 92 c N 0.880 119.417 118.600 -0.105 0.000 2.350 92 c HA 0.995 5.547 4.570 -0.030 0.000 0.348 92 c C 0.252 174.108 174.090 -0.391 0.000 1.260 92 c CA -0.736 55.212 56.329 -0.635 0.000 1.966 92 c CB -0.230 41.605 42.510 -1.125 0.000 2.380 92 c HN 0.989 nan 8.230 nan 0.000 0.535 93 A N 3.077 125.533 122.820 -0.607 0.000 2.485 93 A HA 0.954 5.256 4.320 -0.030 0.000 0.292 93 A C -0.666 176.452 177.584 -0.776 0.000 1.147 93 A CA -0.847 50.688 52.037 -0.836 0.000 0.750 93 A CB 1.401 19.512 19.000 -1.483 0.000 1.331 93 A HN 1.047 nan 8.150 nan 0.000 0.419 94 R N 1.019 121.098 120.500 -0.702 0.000 2.532 94 R HA 0.433 4.756 4.340 -0.030 0.000 0.297 94 R C -1.203 174.850 176.300 -0.411 0.000 0.984 94 R CA -0.524 55.282 56.100 -0.490 0.000 0.884 94 R CB 1.261 31.300 30.300 -0.434 0.000 1.182 94 R HN 0.698 nan 8.270 nan 0.000 0.442 95 K N 2.134 122.368 120.400 -0.276 0.000 2.322 95 K HA 0.395 4.697 4.320 -0.030 0.000 0.283 95 K C -0.296 176.356 176.600 0.087 0.000 1.042 95 K CA 0.239 56.492 56.287 -0.056 0.000 0.958 95 K CB 1.533 34.035 32.500 0.004 0.000 0.984 95 K HN 0.849 nan 8.250 nan 0.000 0.473 96 G N 0.342 109.195 108.800 0.088 0.000 2.506 96 G HA2 0.489 4.431 3.960 -0.030 0.000 0.292 96 G HA3 0.489 4.431 3.960 -0.030 0.000 0.292 96 G C -1.443 173.495 174.900 0.064 0.000 1.425 96 G CA -0.474 44.698 45.100 0.119 0.000 0.788 96 G HN 0.630 nan 8.290 nan 0.000 0.490 97 S N -1.392 114.340 115.700 0.052 0.000 2.656 97 S HA 0.464 4.917 4.470 -0.030 0.000 0.265 97 S C -0.066 174.545 174.600 0.018 0.000 1.132 97 S CA 0.218 58.434 58.200 0.027 0.000 0.819 97 S CB 1.048 64.262 63.200 0.024 0.000 1.119 97 S HN 0.393 nan 8.310 nan 0.000 0.476 98 D N 1.125 121.531 120.400 0.008 0.000 2.120 98 D HA -0.055 4.567 4.640 -0.030 0.000 0.191 98 D C 1.422 177.724 176.300 0.003 0.000 0.994 98 D CA 1.740 55.742 54.000 0.004 0.000 0.838 98 D CB -0.199 40.602 40.800 0.001 0.000 0.976 98 D HN 0.559 nan 8.370 nan 0.000 0.447 99 R N -0.716 119.784 120.500 0.000 0.000 2.466 99 R HA 0.172 4.495 4.340 -0.030 0.000 0.279 99 R C -0.380 175.916 176.300 -0.007 0.000 0.976 99 R CA -0.382 55.715 56.100 -0.005 0.000 1.081 99 R CB 0.106 30.402 30.300 -0.006 0.000 1.215 99 R HN 0.010 nan 8.270 nan 0.000 0.546 100 F N 2.201 122.159 119.950 0.015 0.000 2.490 100 F HA 0.026 4.535 4.527 -0.030 0.000 0.357 100 F C 1.130 176.968 175.800 0.063 0.000 1.166 100 F CA -1.172 56.781 58.000 -0.079 0.000 1.116 100 F CB 0.239 39.103 39.000 -0.225 0.000 1.171 100 F HN 0.153 nan 8.300 nan 0.000 0.576 101 D N 1.229 121.709 120.400 0.132 0.000 2.395 101 D HA 0.353 4.975 4.640 -0.030 0.000 0.213 101 D C -0.117 176.235 176.300 0.087 0.000 1.110 101 D CA 0.039 54.118 54.000 0.133 0.000 0.835 101 D CB 0.337 41.164 40.800 0.045 0.000 0.965 101 D HN 0.311 nan 8.370 nan 0.000 0.505 102 A N -0.149 122.690 122.820 0.032 0.000 2.540 102 A HA 0.568 4.871 4.320 -0.030 0.000 0.297 102 A C -2.098 175.516 177.584 0.050 0.000 1.056 102 A CA -0.948 51.138 52.037 0.082 0.000 0.700 102 A CB 0.906 19.810 19.000 -0.160 0.000 1.280 102 A HN 0.087 nan 8.150 nan 0.000 0.398 103 W N 1.000 122.279 121.300 -0.036 0.000 2.864 103 W HA 0.659 5.301 4.660 -0.031 0.000 0.343 103 W C 0.636 177.187 176.519 0.054 0.000 1.109 103 W CA -0.222 57.129 57.345 0.010 0.000 1.192 103 W CB 1.706 31.175 29.460 0.016 0.000 1.426 103 W HN 1.087 nan 8.180 nan 0.000 0.529 104 G N 1.100 110.106 108.800 0.342 0.000 2.580 104 G HA2 0.400 4.342 3.960 -0.030 0.000 0.278 104 G HA3 0.400 4.342 3.960 -0.030 0.000 0.278 104 G C -1.954 173.169 174.900 0.373 0.000 1.212 104 G CA -0.997 44.266 45.100 0.271 0.000 0.939 104 G HN 0.257 nan 8.290 nan 0.000 0.513 105 P HA 0.152 nan 4.420 nan 0.000 0.219 105 P C 0.748 178.179 177.300 0.219 0.000 1.150 105 P CA 1.454 64.688 63.100 0.224 0.000 0.814 105 P CB 0.174 31.953 31.700 0.132 0.000 0.787 106 G N -1.887 106.984 108.800 0.119 0.000 2.770 106 G HA2 0.070 4.012 3.960 -0.030 0.000 0.686 106 G HA3 0.070 4.012 3.960 -0.030 0.000 0.686 106 G C -0.939 173.919 174.900 -0.069 0.000 1.180 106 G CA -0.558 44.426 45.100 -0.193 0.000 0.767 106 G HN 0.213 nan 8.290 nan 0.000 0.646 107 T N 0.285 114.817 114.554 -0.036 0.000 2.829 107 T HA 0.598 4.930 4.350 -0.030 0.000 0.280 107 T C 0.181 174.909 174.700 0.047 0.000 0.999 107 T CA -0.316 61.803 62.100 0.032 0.000 0.983 107 T CB 1.412 70.328 68.868 0.080 0.000 0.968 107 T HN 1.233 nan 8.240 nan 0.000 0.446 108 V N 6.206 126.140 119.914 0.034 0.000 2.389 108 V HA 0.340 4.442 4.120 -0.030 0.000 0.264 108 V C 0.228 176.363 176.094 0.069 0.000 1.049 108 V CA -0.466 61.864 62.300 0.051 0.000 0.932 108 V CB 0.898 32.737 31.823 0.026 0.000 1.011 108 V HN 0.716 nan 8.190 nan 0.000 0.475 109 V N 4.789 124.791 119.914 0.147 0.000 2.472 109 V HA 0.682 4.784 4.120 -0.030 0.000 0.290 109 V C 0.298 176.461 176.094 0.115 0.000 1.037 109 V CA -0.148 62.219 62.300 0.111 0.000 0.908 109 V CB 2.009 33.906 31.823 0.123 0.000 0.985 109 V HN 0.967 nan 8.190 nan 0.000 0.454 110 T N 3.504 118.095 114.554 0.060 0.000 2.971 110 T HA 0.647 4.979 4.350 -0.030 0.000 0.304 110 T C -1.499 173.221 174.700 0.034 0.000 1.038 110 T CA -0.444 61.688 62.100 0.053 0.000 1.007 110 T CB 1.650 70.538 68.868 0.033 0.000 1.055 110 T HN 0.335 nan 8.240 nan 0.000 0.451 111 V N 5.087 125.027 119.914 0.044 0.000 2.376 111 V HA 0.588 4.690 4.120 -0.030 0.000 0.287 111 V C 0.432 176.546 176.094 0.033 0.000 1.015 111 V CA -0.730 61.593 62.300 0.039 0.000 0.834 111 V CB 1.611 33.472 31.823 0.064 0.000 1.001 111 V HN 1.130 nan 8.190 nan 0.000 0.428 112 S N 5.607 121.318 115.700 0.019 0.000 2.586 112 S HA 0.482 4.934 4.470 -0.030 0.000 0.274 112 S C -1.899 172.722 174.600 0.036 0.000 1.281 112 S CA -1.221 56.989 58.200 0.018 0.000 1.035 112 S CB 1.661 64.858 63.200 -0.006 0.000 0.962 112 S HN 0.507 nan 8.310 nan 0.000 0.512 113 P HA 0.188 nan 4.420 nan 0.000 0.227 113 P C 0.111 177.448 177.300 0.061 0.000 1.161 113 P CA 0.517 63.645 63.100 0.047 0.000 0.788 113 P CB -0.067 31.656 31.700 0.039 0.000 0.822 114 A N 0.700 123.562 122.820 0.069 0.000 2.539 114 A HA 0.271 4.574 4.320 -0.030 0.000 0.306 114 A C 1.580 179.261 177.584 0.162 0.000 1.392 114 A CA 0.088 52.186 52.037 0.102 0.000 1.060 114 A CB -0.534 18.525 19.000 0.099 0.000 1.134 114 A HN 0.182 nan 8.150 nan 0.000 0.542 115 S N 2.014 117.809 115.700 0.159 0.000 2.469 115 S HA 0.004 4.457 4.470 -0.030 0.000 0.238 115 S C 0.855 175.642 174.600 0.312 0.000 0.998 115 S CA 1.249 59.577 58.200 0.213 0.000 0.957 115 S CB -0.609 62.657 63.200 0.109 0.000 0.764 115 S HN 1.344 nan 8.310 nan 0.000 0.514 116 T N -1.992 112.735 114.554 0.288 0.000 2.762 116 T HA 0.648 4.980 4.350 -0.030 0.000 0.301 116 T C -1.484 173.433 174.700 0.361 0.000 1.299 116 T CA -1.021 61.253 62.100 0.290 0.000 1.005 116 T CB 2.140 71.055 68.868 0.078 0.000 1.377 116 T HN 0.268 nan 8.240 nan 0.000 0.504 117 K N 0.131 120.776 120.400 0.409 0.000 2.575 117 K HA 0.533 4.835 4.320 -0.030 0.000 0.255 117 K C -0.013 176.784 176.600 0.328 0.000 0.953 117 K CA -0.573 55.903 56.287 0.316 0.000 0.840 117 K CB 1.604 34.269 32.500 0.275 0.000 1.303 117 K HN 1.113 nan 8.250 nan 0.000 0.438 118 G N 3.847 112.801 108.800 0.257 0.000 2.544 118 G HA2 0.320 4.263 3.960 -0.030 0.000 0.242 118 G HA3 0.320 4.263 3.960 -0.030 0.000 0.242 118 G C -2.375 172.572 174.900 0.077 0.000 1.247 118 G CA -0.834 44.388 45.100 0.203 0.000 0.840 118 G HN 0.434 nan 8.290 nan 0.000 0.578 119 P HA 0.275 nan 4.420 nan 0.000 0.278 119 P C -0.239 176.999 177.300 -0.103 0.000 1.258 119 P CA -0.493 62.586 63.100 -0.036 0.000 0.811 119 P CB 1.374 32.966 31.700 -0.179 0.000 1.063 120 S N -0.324 115.272 115.700 -0.173 0.000 2.610 120 S HA 0.427 4.880 4.470 -0.030 0.000 0.273 120 S C -0.134 174.130 174.600 -0.559 0.000 1.274 120 S CA -0.508 57.455 58.200 -0.396 0.000 1.023 120 S CB 0.557 63.414 63.200 -0.571 0.000 0.962 120 S HN 0.226 nan 8.310 nan 0.000 0.523 121 V N 3.318 122.865 119.914 -0.612 0.000 2.483 121 V HA 0.516 4.618 4.120 -0.030 0.000 0.297 121 V C -1.390 174.450 176.094 -0.424 0.000 1.027 121 V CA -0.616 61.404 62.300 -0.468 0.000 0.855 121 V CB 0.858 32.541 31.823 -0.233 0.000 0.995 121 V HN 0.699 nan 8.190 nan 0.000 0.424 122 F N 5.827 125.790 119.950 0.021 0.000 2.508 122 F HA 0.705 5.213 4.527 -0.033 0.000 0.325 122 F C -2.239 173.586 175.800 0.042 0.000 1.090 122 F CA -3.152 54.865 58.000 0.029 0.000 0.945 122 F CB 1.908 40.926 39.000 0.030 0.000 1.156 122 F HN 0.260 nan 8.300 nan 0.000 0.463 123 P HA 0.301 nan 4.420 nan 0.000 0.284 123 P C -0.973 176.423 177.300 0.160 0.000 1.253 123 P CA -0.283 62.923 63.100 0.178 0.000 0.800 123 P CB 1.423 33.213 31.700 0.151 0.000 0.961 124 L N 2.340 123.655 121.223 0.154 0.000 2.255 124 L HA 0.462 4.784 4.340 -0.030 0.000 0.289 124 L C 0.845 177.766 176.870 0.084 0.000 1.046 124 L CA -0.829 54.076 54.840 0.110 0.000 0.816 124 L CB 0.907 43.030 42.059 0.107 0.000 1.197 124 L HN 0.386 nan 8.230 nan 0.000 0.427 125 A N 6.533 129.390 122.820 0.062 0.000 2.362 125 A HA 0.511 4.814 4.320 -0.030 0.000 0.276 125 A C -2.067 175.533 177.584 0.026 0.000 1.153 125 A CA -1.214 50.853 52.037 0.050 0.000 0.813 125 A CB -0.256 18.769 19.000 0.042 0.000 1.081 125 A HN 0.472 nan 8.150 nan 0.000 0.507 126 P HA 0.008 nan 4.420 nan 0.000 0.261 126 P C 0.151 177.454 177.300 0.005 0.000 1.203 126 P CA 0.291 63.389 63.100 -0.004 0.000 0.767 126 P CB 0.491 32.186 31.700 -0.008 0.000 0.785 127 S N 2.920 118.620 115.700 -0.000 0.000 2.546 127 S HA 0.007 4.459 4.470 -0.030 0.000 0.290 127 S C 1.623 176.225 174.600 0.003 0.000 1.290 127 S CA 0.091 58.292 58.200 0.002 0.000 1.069 127 S CB -0.006 63.193 63.200 -0.002 0.000 0.846 127 S HN 0.490 nan 8.310 nan 0.000 0.495 128 S N 3.422 119.126 115.700 0.007 0.000 2.500 128 S HA -0.066 4.386 4.470 -0.030 0.000 0.239 128 S C 0.450 175.053 174.600 0.005 0.000 0.989 128 S CA 0.560 58.765 58.200 0.008 0.000 0.951 128 S CB -0.582 62.623 63.200 0.010 0.000 0.759 128 S HN 0.854 nan 8.310 nan 0.000 0.523 129 K N 0.968 121.369 120.400 0.003 0.000 2.323 129 K HA 0.668 4.970 4.320 -0.030 0.000 0.259 129 K C -0.731 175.868 176.600 -0.001 0.000 0.947 129 K CA -0.390 55.898 56.287 0.001 0.000 0.819 129 K CB 1.882 34.382 32.500 0.001 0.000 1.109 129 K HN 0.233 nan 8.250 nan 0.000 0.429 134 S N 0.702 116.402 115.700 -0.000 0.000 4.150 134 S HA -0.254 4.198 4.470 -0.030 0.000 0.551 134 S C 1.531 176.132 174.600 0.001 0.000 1.874 134 S CA 3.152 61.352 58.200 -0.000 0.000 4.241 134 S CB -1.656 61.543 63.200 -0.001 0.000 0.292 134 S HN 1.585 nan 8.310 nan 0.000 0.469 135 G N 0.104 108.904 108.800 0.000 0.000 2.780 135 G HA2 0.490 4.432 3.960 -0.030 0.000 0.198 135 G HA3 0.490 4.432 3.960 -0.030 0.000 0.198 135 G C 1.244 176.144 174.900 -0.000 0.000 1.067 135 G CA 0.770 45.870 45.100 0.002 0.000 0.765 135 G HN 1.444 nan 8.290 nan 0.000 0.581 136 G N 0.344 109.142 108.800 -0.003 0.000 2.710 136 G HA2 -0.063 3.879 3.960 -0.030 0.000 1.014 136 G HA3 -0.063 3.879 3.960 -0.030 0.000 1.014 136 G C 0.013 174.906 174.900 -0.012 0.000 1.220 136 G CA 1.031 46.127 45.100 -0.007 0.000 0.825 136 G HN 0.571 nan 8.290 nan 0.000 0.779 137 T N 0.346 114.890 114.554 -0.017 0.000 2.824 137 T HA 0.657 4.989 4.350 -0.030 0.000 0.282 137 T C 0.213 174.892 174.700 -0.035 0.000 0.993 137 T CA 0.398 62.480 62.100 -0.030 0.000 0.967 137 T CB 1.628 70.475 68.868 -0.035 0.000 0.960 137 T HN 1.058 nan 8.240 nan 0.000 0.441 138 A N 2.248 125.039 122.820 -0.050 0.000 2.330 138 A HA 0.976 5.278 4.320 -0.030 0.000 0.329 138 A C -0.404 177.119 177.584 -0.103 0.000 1.135 138 A CA -0.827 51.175 52.037 -0.059 0.000 0.817 138 A CB 1.094 20.067 19.000 -0.046 0.000 1.269 138 A HN 1.033 nan 8.150 nan 0.000 0.469 139 A N 0.336 123.098 122.820 -0.097 0.000 2.374 139 A HA 0.840 5.142 4.320 -0.030 0.000 0.317 139 A C -0.751 176.756 177.584 -0.129 0.000 1.094 139 A CA -0.391 51.568 52.037 -0.130 0.000 0.765 139 A CB 0.877 19.831 19.000 -0.076 0.000 1.268 139 A HN 2.107 nan 8.150 nan 0.000 0.438 140 L N -1.160 119.949 121.223 -0.189 0.000 2.600 140 L HA 1.075 5.398 4.340 -0.030 0.000 0.257 140 L C -0.091 176.713 176.870 -0.110 0.000 1.048 140 L CA 0.059 54.819 54.840 -0.134 0.000 0.869 140 L CB 1.369 43.324 42.059 -0.174 0.000 1.482 140 L HN 1.523 nan 8.230 nan 0.000 0.408 141 G N -1.399 107.455 108.800 0.090 0.000 2.490 141 G HA2 0.545 4.487 3.960 -0.030 0.000 0.308 141 G HA3 0.545 4.487 3.960 -0.030 0.000 0.308 141 G C -2.052 173.096 174.900 0.413 0.000 1.286 141 G CA -0.341 44.955 45.100 0.326 0.000 0.825 141 G HN 0.794 nan 8.290 nan 0.000 0.479 142 c N -0.102 118.723 118.600 0.375 0.000 2.396 142 c HA 0.679 5.231 4.570 -0.030 0.000 0.321 142 c C -0.311 173.863 174.090 0.141 0.000 1.233 142 c CA -0.572 55.865 56.329 0.180 0.000 1.440 142 c CB 0.459 42.970 42.510 0.001 0.000 2.110 142 c HN 0.723 nan 8.230 nan 0.000 0.473 143 L N 5.179 126.478 121.223 0.127 0.000 2.290 143 L HA 0.594 4.917 4.340 -0.030 0.000 0.284 143 L C -0.336 176.551 176.870 0.029 0.000 1.078 143 L CA 0.325 55.238 54.840 0.122 0.000 0.815 143 L CB 1.188 43.375 42.059 0.213 0.000 1.162 143 L HN 0.522 nan 8.230 nan 0.000 0.435 144 V N 5.804 125.743 119.914 0.042 0.000 2.257 144 V HA 0.391 4.493 4.120 -0.030 0.000 0.269 144 V C 0.121 176.286 176.094 0.118 0.000 1.040 144 V CA -0.753 61.540 62.300 -0.013 0.000 0.813 144 V CB 0.512 32.300 31.823 -0.059 0.000 1.065 144 V HN 0.724 nan 8.190 nan 0.000 0.457 145 K N 2.618 123.034 120.400 0.026 0.000 2.123 145 K HA 0.447 4.749 4.320 -0.030 0.000 0.259 145 K C -0.546 176.130 176.600 0.126 0.000 0.960 145 K CA -0.415 55.936 56.287 0.107 0.000 0.872 145 K CB 0.810 33.389 32.500 0.133 0.000 1.079 145 K HN 0.604 nan 8.250 nan 0.000 0.440 146 D N 2.033 122.500 120.400 0.112 0.000 2.872 146 D HA -0.199 4.423 4.640 -0.030 0.000 0.248 146 D C -1.427 174.957 176.300 0.140 0.000 1.104 146 D CA 1.218 55.259 54.000 0.068 0.000 0.784 146 D CB -1.322 39.518 40.800 0.067 0.000 1.036 146 D HN 0.524 nan 8.370 nan 0.000 0.426 147 Y N -1.282 119.049 120.300 0.051 0.000 2.609 147 Y HA 0.822 5.359 4.550 -0.021 0.000 0.342 147 Y C -1.173 174.866 175.900 0.232 0.000 1.058 147 Y CA -1.812 56.292 58.100 0.007 0.000 1.055 147 Y CB 1.685 39.967 38.460 -0.297 0.000 1.292 147 Y HN -0.008 nan 8.280 nan 0.000 0.476 148 F N 3.180 123.239 119.950 0.181 0.000 2.652 148 F HA 0.694 5.204 4.527 -0.027 0.000 0.320 148 F C -3.310 172.691 175.800 0.335 0.000 1.115 148 F CA -1.872 56.268 58.000 0.234 0.000 1.053 148 F CB 2.140 41.246 39.000 0.178 0.000 1.297 148 F HN 0.449 nan 8.300 nan 0.000 0.471 149 P HA 0.309 nan 4.420 nan 0.000 0.321 149 P C -1.026 176.124 177.300 -0.249 0.000 1.304 149 P CA -0.248 62.455 63.100 -0.661 0.000 0.759 149 P CB 1.231 32.480 31.700 -0.751 0.000 1.385 150 E N -0.098 119.802 120.200 -0.500 0.000 2.392 150 E HA 0.235 4.567 4.350 -0.030 0.000 0.259 150 E C -1.854 174.688 176.600 -0.097 0.000 1.108 150 E CA -1.128 55.123 56.400 -0.249 0.000 0.916 150 E CB -0.602 28.877 29.700 -0.367 0.000 0.989 150 E HN 0.410 nan 8.360 nan 0.000 0.432 151 P HA 0.276 nan 4.420 nan 0.000 0.284 151 P C -0.824 176.508 177.300 0.052 0.000 1.287 151 P CA -0.568 62.538 63.100 0.010 0.000 0.824 151 P CB 0.838 32.525 31.700 -0.022 0.000 1.180 152 V N -1.051 118.821 119.914 -0.071 0.000 3.166 152 V HA 0.647 4.750 4.120 -0.030 0.000 0.317 152 V C -0.297 175.730 176.094 -0.111 0.000 1.136 152 V CA -0.289 61.885 62.300 -0.210 0.000 1.035 152 V CB 2.260 33.740 31.823 -0.572 0.000 1.110 152 V HN 0.607 nan 8.190 nan 0.000 0.450 153 T N 1.068 115.550 114.554 -0.120 0.000 2.952 153 T HA 0.704 5.036 4.350 -0.030 0.000 0.305 153 T C -1.177 173.458 174.700 -0.108 0.000 1.064 153 T CA -0.189 61.861 62.100 -0.084 0.000 1.008 153 T CB 1.617 70.440 68.868 -0.074 0.000 1.078 153 T HN 0.432 nan 8.240 nan 0.000 0.459 163 S N -0.048 115.685 115.700 0.055 0.000 3.477 163 S HA -0.182 4.270 4.470 -0.030 0.000 0.357 163 S C 1.382 176.003 174.600 0.036 0.000 1.083 163 S CA 1.938 60.153 58.200 0.024 0.000 1.042 163 S CB -1.205 62.002 63.200 0.011 0.000 0.911 163 S HN 1.161 nan 8.310 nan 0.000 0.490 164 G N -0.634 108.206 108.800 0.066 0.000 2.195 164 G HA2 -0.155 3.787 3.960 -0.030 0.000 0.246 164 G HA3 -0.155 3.787 3.960 -0.030 0.000 0.246 164 G C 0.567 175.507 174.900 0.068 0.000 0.984 164 G CA 0.559 45.698 45.100 0.065 0.000 0.633 164 G HN 1.728 nan 8.290 nan 0.000 0.525 165 A N -0.648 122.214 122.820 0.071 0.000 2.291 165 A HA 0.674 4.977 4.320 -0.030 0.000 0.220 165 A C 0.540 178.175 177.584 0.085 0.000 1.262 165 A CA 1.218 53.293 52.037 0.063 0.000 0.867 165 A CB 0.034 19.061 19.000 0.046 0.000 0.888 165 A HN 1.396 nan 8.150 nan 0.000 0.487 166 L N -0.487 120.811 121.223 0.124 0.000 2.504 166 L HA 0.493 4.815 4.340 -0.030 0.000 0.265 166 L C 0.541 177.477 176.870 0.110 0.000 0.975 166 L CA 0.717 55.630 54.840 0.121 0.000 0.864 166 L CB 1.567 43.736 42.059 0.183 0.000 1.212 166 L HN 0.215 nan 8.230 nan 0.000 0.416 167 T N -0.953 113.629 114.554 0.047 0.000 3.010 167 T HA 0.229 4.561 4.350 -0.030 0.000 0.252 167 T C 0.704 175.386 174.700 -0.030 0.000 0.963 167 T CA 0.437 62.555 62.100 0.029 0.000 0.952 167 T CB -0.050 68.839 68.868 0.036 0.000 1.182 167 T HN 0.423 nan 8.240 nan 0.000 0.495 168 S N 1.547 117.224 115.700 -0.039 0.000 2.558 168 S HA 0.493 4.946 4.470 -0.030 0.000 0.293 168 S C 0.993 175.512 174.600 -0.135 0.000 1.292 168 S CA 0.814 58.974 58.200 -0.067 0.000 1.063 168 S CB -0.435 62.735 63.200 -0.048 0.000 0.831 168 S HN 1.309 nan 8.310 nan 0.000 0.499 172 H N 1.504 120.546 119.070 -0.047 0.000 2.529 172 H HA 0.615 5.153 4.556 -0.029 0.000 0.348 172 H C -0.694 174.588 175.328 -0.076 0.000 1.079 172 H CA -0.576 55.379 56.048 -0.156 0.000 1.198 172 H CB 2.299 31.818 29.762 -0.405 0.000 1.521 172 H HN 0.541 nan 8.280 nan 0.000 0.514 173 T N 3.996 118.573 114.554 0.039 0.000 2.767 173 T HA 0.300 4.632 4.350 -0.030 0.000 0.284 173 T C 0.165 174.849 174.700 -0.027 0.000 0.973 173 T CA -0.475 61.694 62.100 0.114 0.000 0.996 173 T CB 0.114 69.055 68.868 0.122 0.000 0.927 173 T HN 0.196 nan 8.240 nan 0.000 0.456 174 F N 3.529 123.549 119.950 0.117 0.000 2.371 174 F HA 0.391 4.900 4.527 -0.029 0.000 0.329 174 F C -1.634 174.217 175.800 0.085 0.000 1.107 174 F CA -2.343 55.711 58.000 0.090 0.000 1.137 174 F CB 0.058 39.110 39.000 0.087 0.000 1.214 174 F HN 0.343 nan 8.300 nan 0.000 0.536 175 P HA 0.052 nan 4.420 nan 0.000 0.264 175 P C -0.786 176.640 177.300 0.210 0.000 1.179 175 P CA -0.022 63.183 63.100 0.175 0.000 0.763 175 P CB 0.332 32.116 31.700 0.140 0.000 0.806 176 A N 2.837 125.776 122.820 0.199 0.000 2.346 176 A HA 0.396 4.698 4.320 -0.030 0.000 0.252 176 A C -0.248 177.449 177.584 0.189 0.000 1.089 176 A CA -0.100 52.077 52.037 0.233 0.000 0.797 176 A CB 0.316 19.492 19.000 0.294 0.000 1.047 176 A HN 0.391 nan 8.150 nan 0.000 0.494 177 V N 1.394 121.394 119.914 0.144 0.000 2.656 177 V HA 0.349 4.451 4.120 -0.030 0.000 0.307 177 V C -0.732 175.340 176.094 -0.036 0.000 1.051 177 V CA -0.543 61.795 62.300 0.063 0.000 0.893 177 V CB 1.635 33.478 31.823 0.033 0.000 0.999 177 V HN 0.822 nan 8.190 nan 0.000 0.426 178 L N 6.030 127.181 121.223 -0.121 0.000 2.283 178 L HA 0.440 4.762 4.340 -0.030 0.000 0.287 178 L C 0.301 177.022 176.870 -0.249 0.000 1.073 178 L CA 0.557 55.174 54.840 -0.371 0.000 0.822 178 L CB 0.725 42.569 42.059 -0.358 0.000 1.186 178 L HN 0.694 nan 8.230 nan 0.000 0.436 179 Q N 2.677 122.322 119.800 -0.258 0.000 2.312 179 Q HA 0.380 4.702 4.340 -0.030 0.000 0.236 179 Q C 0.528 176.433 176.000 -0.158 0.000 0.965 179 Q CA -0.369 55.338 55.803 -0.159 0.000 0.894 179 Q CB 0.742 29.405 28.738 -0.126 0.000 1.225 179 Q HN 0.840 nan 8.270 nan 0.000 0.478 183 G N 1.562 110.245 108.800 -0.195 0.000 2.189 183 G HA2 -0.223 3.719 3.960 -0.030 0.000 0.267 183 G HA3 -0.223 3.719 3.960 -0.030 0.000 0.267 183 G C -0.133 174.575 174.900 -0.319 0.000 0.975 183 G CA 0.636 45.581 45.100 -0.258 0.000 0.644 183 G HN 0.569 nan 8.290 nan 0.000 0.537 184 L N 0.171 121.234 121.223 -0.265 0.000 2.325 184 L HA 0.607 4.929 4.340 -0.030 0.000 0.279 184 L C 1.069 177.703 176.870 -0.392 0.000 1.054 184 L CA -1.652 53.055 54.840 -0.221 0.000 0.804 184 L CB 0.203 42.205 42.059 -0.096 0.000 1.200 184 L HN 0.139 nan 8.230 nan 0.000 0.436 185 Y N 0.844 120.932 120.300 -0.352 0.000 2.158 185 Y HA 0.360 4.902 4.550 -0.014 0.000 0.365 185 Y C 1.066 176.635 175.900 -0.552 0.000 1.301 185 Y CA 0.394 58.168 58.100 -0.543 0.000 1.735 185 Y CB 0.597 38.488 38.460 -0.948 0.000 1.509 185 Y HN 0.639 nan 8.280 nan 0.000 0.657 186 S N 0.394 116.004 115.700 -0.150 0.000 2.697 186 S HA 0.496 4.949 4.470 -0.030 0.000 0.313 186 S C -1.993 172.737 174.600 0.218 0.000 0.954 186 S CA -0.849 57.422 58.200 0.117 0.000 0.831 186 S CB -0.182 63.052 63.200 0.056 0.000 1.030 186 S HN 0.734 nan 8.310 nan 0.000 0.466 187 L N 1.879 123.283 121.223 0.302 0.000 2.389 187 L HA 1.090 5.412 4.340 -0.030 0.000 0.249 187 L C -0.594 176.387 176.870 0.186 0.000 1.083 187 L CA -0.494 54.490 54.840 0.241 0.000 0.876 187 L CB 1.313 43.542 42.059 0.283 0.000 1.489 187 L HN 0.776 nan 8.230 nan 0.000 0.412 188 S N -0.826 114.996 115.700 0.204 0.000 2.569 188 S HA 0.851 5.304 4.470 -0.030 0.000 0.280 188 S C -0.821 173.985 174.600 0.344 0.000 1.111 188 S CA -0.394 57.927 58.200 0.200 0.000 0.887 188 S CB 1.390 64.644 63.200 0.089 0.000 1.095 188 S HN 1.057 nan 8.310 nan 0.000 0.476 189 S N 0.845 116.744 115.700 0.332 0.000 2.532 189 S HA 0.766 5.218 4.470 -0.030 0.000 0.299 189 S C -0.627 174.268 174.600 0.491 0.000 1.105 189 S CA -0.419 58.044 58.200 0.439 0.000 1.018 189 S CB 0.744 64.185 63.200 0.402 0.000 1.021 189 S HN 1.682 nan 8.310 nan 0.000 0.483 190 V N 2.313 122.461 119.914 0.389 0.000 3.001 190 V HA 1.008 5.110 4.120 -0.030 0.000 0.314 190 V C -0.767 175.242 176.094 -0.141 0.000 1.099 190 V CA -0.701 61.692 62.300 0.154 0.000 0.989 190 V CB 1.529 33.470 31.823 0.197 0.000 1.040 190 V HN 0.747 nan 8.190 nan 0.000 0.434 191 V N 2.415 122.083 119.914 -0.411 0.000 2.851 191 V HA 0.792 4.895 4.120 -0.030 0.000 0.307 191 V C -0.164 175.662 176.094 -0.446 0.000 1.129 191 V CA 0.483 62.440 62.300 -0.573 0.000 0.932 191 V CB 2.648 33.857 31.823 -1.023 0.000 1.024 191 V HN 1.418 nan 8.190 nan 0.000 0.426 192 T N 4.027 118.375 114.554 -0.344 0.000 2.829 192 T HA 0.832 5.164 4.350 -0.030 0.000 0.282 192 T C -0.354 174.202 174.700 -0.240 0.000 0.990 192 T CA -0.290 61.662 62.100 -0.247 0.000 1.028 192 T CB 1.385 70.162 68.868 -0.151 0.000 0.951 192 T HN 1.504 nan 8.240 nan 0.000 0.460 193 V N -1.086 118.703 119.914 -0.209 0.000 3.181 193 V HA 0.842 4.944 4.120 -0.030 0.000 0.308 193 V C -3.205 172.847 176.094 -0.071 0.000 1.214 193 V CA -3.270 58.942 62.300 -0.146 0.000 1.053 193 V CB 1.472 33.168 31.823 -0.212 0.000 1.069 193 V HN 0.638 nan 8.190 nan 0.000 0.441 194 P HA 0.368 nan 4.420 nan 0.000 0.272 194 P C 0.474 177.781 177.300 0.010 0.000 1.223 194 P CA 0.065 63.163 63.100 -0.002 0.000 0.784 194 P CB 0.953 32.661 31.700 0.014 0.000 0.923 195 S N 0.740 116.443 115.700 0.005 0.000 2.377 195 S HA -0.123 4.329 4.470 -0.030 0.000 0.223 195 S C 1.956 176.571 174.600 0.025 0.000 1.030 195 S CA 1.410 59.617 58.200 0.012 0.000 0.970 195 S CB -1.031 62.171 63.200 0.003 0.000 0.830 195 S HN 0.677 nan 8.310 nan 0.000 0.473 196 S N 2.976 118.688 115.700 0.020 0.000 2.389 196 S HA -0.224 4.228 4.470 -0.030 0.000 0.231 196 S C 1.964 176.584 174.600 0.033 0.000 1.052 196 S CA 1.678 59.891 58.200 0.022 0.000 1.053 196 S CB -1.087 62.122 63.200 0.015 0.000 0.886 196 S HN 0.636 nan 8.310 nan 0.000 0.456 197 S N 1.820 117.550 115.700 0.050 0.000 2.500 197 S HA 0.087 4.539 4.470 -0.030 0.000 0.239 197 S C 1.748 176.405 174.600 0.095 0.000 0.989 197 S CA 0.669 58.911 58.200 0.070 0.000 0.951 197 S CB -0.818 62.455 63.200 0.120 0.000 0.759 197 S HN 0.571 nan 8.310 nan 0.000 0.523 198 L N 0.881 122.166 121.223 0.102 0.000 2.017 198 L HA 0.008 4.330 4.340 -0.030 0.000 0.208 198 L C 2.952 179.869 176.870 0.078 0.000 1.073 198 L CA 1.388 56.303 54.840 0.126 0.000 0.745 198 L CB -1.429 40.683 42.059 0.088 0.000 0.894 198 L HN 0.547 nan 8.230 nan 0.000 0.432 199 G N -0.819 108.008 108.800 0.044 0.000 2.637 199 G HA2 -0.165 3.778 3.960 -0.030 0.000 0.215 199 G HA3 -0.165 3.778 3.960 -0.030 0.000 0.215 199 G C 0.775 175.678 174.900 0.004 0.000 1.289 199 G CA 0.731 45.845 45.100 0.024 0.000 0.816 199 G HN 0.280 nan 8.290 nan 0.000 0.580 206 Y N 0.755 121.124 120.300 0.115 0.000 2.333 206 Y HA 0.688 5.221 4.550 -0.029 0.000 0.324 206 Y C -0.258 175.797 175.900 0.258 0.000 1.033 206 Y CA -1.159 57.067 58.100 0.210 0.000 1.224 206 Y CB 1.384 39.962 38.460 0.196 0.000 1.120 206 Y HN 0.739 nan 8.280 nan 0.000 0.457 207 I N 3.686 124.472 120.570 0.361 0.000 2.441 207 I HA 0.548 4.701 4.170 -0.030 0.000 0.295 207 I C -0.346 175.766 176.117 -0.008 0.000 0.994 207 I CA -0.776 60.618 61.300 0.157 0.000 1.144 207 I CB 1.338 39.374 38.000 0.060 0.000 1.314 207 I HN 0.690 nan 8.210 nan 0.000 0.445 208 c N 3.895 122.301 118.600 -0.324 0.000 2.493 208 c HA 0.626 5.178 4.570 -0.030 0.000 0.326 208 c C -0.758 173.050 174.090 -0.471 0.000 1.200 208 c CA -0.708 55.129 56.329 -0.819 0.000 1.739 208 c CB 0.738 42.251 42.510 -1.661 0.000 2.300 208 c HN 0.894 nan 8.230 nan 0.000 0.500 209 N N 2.617 121.041 118.700 -0.460 0.000 2.626 209 N HA 0.498 5.221 4.740 -0.030 0.000 0.249 209 N C -1.312 174.057 175.510 -0.235 0.000 1.021 209 N CA -0.438 52.455 53.050 -0.262 0.000 0.886 209 N CB 1.852 40.228 38.487 -0.185 0.000 1.149 209 N HN 0.600 nan 8.380 nan 0.000 0.517 210 V N 2.143 121.935 119.914 -0.204 0.000 2.328 210 V HA 0.315 4.418 4.120 -0.030 0.000 0.278 210 V C -0.233 175.776 176.094 -0.141 0.000 1.021 210 V CA -0.742 61.443 62.300 -0.191 0.000 0.838 210 V CB 0.861 32.560 31.823 -0.207 0.000 0.999 210 V HN 0.632 nan 8.190 nan 0.000 0.447 211 N N 2.809 121.436 118.700 -0.122 0.000 2.417 211 N HA 0.267 4.990 4.740 -0.030 0.000 0.274 211 N C -0.961 174.514 175.510 -0.057 0.000 0.987 211 N CA -0.442 52.557 53.050 -0.085 0.000 0.912 211 N CB 1.178 39.618 38.487 -0.078 0.000 1.177 211 N HN 0.745 nan 8.380 nan 0.000 0.490 212 H N 2.515 121.487 119.070 -0.163 0.000 2.572 212 H HA 0.251 4.790 4.556 -0.028 0.000 0.248 212 H C 1.029 176.289 175.328 -0.114 0.000 1.397 212 H CA -0.317 55.630 56.048 -0.169 0.000 1.319 212 H CB 0.468 30.116 29.762 -0.189 0.000 1.452 212 H HN 0.541 nan 8.280 nan 0.000 0.535 213 K N 3.470 123.734 120.400 -0.227 0.000 2.089 213 K HA -0.116 4.186 4.320 -0.030 0.000 0.210 213 K C -0.916 175.490 176.600 -0.324 0.000 1.048 213 K CA 1.973 58.123 56.287 -0.228 0.000 0.926 213 K CB -0.384 32.025 32.500 -0.152 0.000 0.714 213 K HN 0.471 nan 8.250 nan 0.000 0.448 214 P HA -0.163 nan 4.420 nan 0.000 0.215 214 P C 1.121 178.186 177.300 -0.392 0.000 1.157 214 P CA 1.855 64.685 63.100 -0.449 0.000 0.868 214 P CB -0.023 31.362 31.700 -0.524 0.000 0.788 215 S N -2.574 112.789 115.700 -0.563 0.000 2.593 215 S HA 0.017 4.469 4.470 -0.030 0.000 0.217 215 S C 0.847 175.378 174.600 -0.115 0.000 0.966 215 S CA -0.052 58.035 58.200 -0.188 0.000 0.914 215 S CB -1.106 62.122 63.200 0.047 0.000 0.776 215 S HN 0.021 nan 8.310 nan 0.000 0.523 216 N N 1.401 120.005 118.700 -0.160 0.000 2.738 216 N HA -0.114 4.609 4.740 -0.030 0.000 0.249 216 N C -1.158 174.319 175.510 -0.055 0.000 1.047 216 N CA 1.231 54.223 53.050 -0.096 0.000 0.707 216 N CB -1.672 36.774 38.487 -0.069 0.000 0.937 216 N HN 0.525 nan 8.380 nan 0.000 0.545 217 T N 1.098 115.628 114.554 -0.040 0.000 2.797 217 T HA 0.476 4.808 4.350 -0.030 0.000 0.279 217 T C 0.266 174.951 174.700 -0.025 0.000 0.991 217 T CA -0.450 61.646 62.100 -0.007 0.000 0.979 217 T CB 1.940 70.834 68.868 0.043 0.000 0.943 217 T HN 0.031 nan 8.240 nan 0.000 0.444 218 K N 1.932 122.308 120.400 -0.040 0.000 2.324 218 K HA 0.797 5.099 4.320 -0.030 0.000 0.253 218 K C -1.269 175.293 176.600 -0.063 0.000 0.932 218 K CA -0.771 55.481 56.287 -0.058 0.000 0.799 218 K CB 2.420 34.887 32.500 -0.054 0.000 1.154 218 K HN 0.271 nan 8.250 nan 0.000 0.425 219 V N 1.863 121.725 119.914 -0.086 0.000 2.925 219 V HA 0.363 4.465 4.120 -0.030 0.000 0.311 219 V C -1.245 174.787 176.094 -0.104 0.000 1.104 219 V CA -0.934 61.313 62.300 -0.088 0.000 0.954 219 V CB 2.360 34.120 31.823 -0.105 0.000 1.022 219 V HN 0.759 nan 8.190 nan 0.000 0.427 220 D N 2.689 123.039 120.400 -0.082 0.000 2.505 220 D HA 0.558 5.180 4.640 -0.030 0.000 0.249 220 D C -0.788 175.474 176.300 -0.063 0.000 1.082 220 D CA -0.556 53.392 54.000 -0.086 0.000 0.839 220 D CB 2.816 43.580 40.800 -0.060 0.000 1.317 220 D HN 0.390 nan 8.370 nan 0.000 0.497 221 K N 1.516 121.874 120.400 -0.071 0.000 2.471 221 K HA 0.264 4.566 4.320 -0.030 0.000 0.252 221 K C -0.449 176.167 176.600 0.027 0.000 0.938 221 K CA -0.715 55.561 56.287 -0.019 0.000 0.796 221 K CB 2.217 34.704 32.500 -0.021 0.000 1.161 221 K HN 0.164 nan 8.250 nan 0.000 0.425 226 E N 4.080 124.361 120.200 0.135 0.000 2.429 226 E HA 0.748 5.080 4.350 -0.030 0.000 0.276 226 E C -3.175 173.473 176.600 0.081 0.000 0.953 226 E CA -2.369 54.099 56.400 0.113 0.000 0.787 226 E CB 2.549 32.303 29.700 0.090 0.000 1.307 226 E HN 0.401 nan 8.360 nan 0.000 0.458 227 P HA 0.141 nan 4.420 nan 0.000 0.265 227 P C -0.227 177.096 177.300 0.038 0.000 1.222 227 P CA 0.192 63.321 63.100 0.047 0.000 0.767 227 P CB 0.261 31.985 31.700 0.040 0.000 0.801 228 K N 0.000 120.420 120.400 0.033 0.000 2.780 228 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 228 K CA 0.000 56.302 56.287 0.025 0.000 0.838 228 K CB 0.000 32.512 32.500 0.020 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543