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 1dqm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.289 176.300 -0.018 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 2 I N 1.342 121.895 120.570 -0.027 0.000 2.421 2 I HA 0.101 4.271 4.170 0.000 0.000 0.291 2 I C 0.265 176.361 176.117 -0.035 0.000 1.089 2 I CA -0.379 60.904 61.300 -0.029 0.000 1.354 2 I CB 0.744 38.719 38.000 -0.042 0.000 1.413 2 I HN -0.026 nan 8.210 nan 0.000 0.513 3 V N 8.287 128.190 119.914 -0.019 0.000 2.432 3 V HA 0.207 4.327 4.120 0.000 0.000 0.271 3 V C 0.314 176.398 176.094 -0.016 0.000 1.046 3 V CA -0.337 61.956 62.300 -0.012 0.000 0.945 3 V CB 0.998 32.822 31.823 0.001 0.000 0.992 3 V HN 0.471 nan 8.190 nan 0.000 0.471 4 L N 5.126 126.336 121.223 -0.022 0.000 2.262 4 L HA 0.413 4.753 4.340 0.000 0.000 0.288 4 L C 0.268 177.141 176.870 0.005 0.000 1.035 4 L CA -0.131 54.690 54.840 -0.032 0.000 0.820 4 L CB 1.418 43.428 42.059 -0.082 0.000 1.204 4 L HN 0.570 nan 8.230 nan 0.000 0.424 5 T N 3.112 117.678 114.554 0.020 0.000 2.738 5 T HA 0.270 4.620 4.350 0.000 0.000 0.298 5 T C -0.065 174.668 174.700 0.055 0.000 0.962 5 T CA -0.369 61.753 62.100 0.037 0.000 0.972 5 T CB 0.852 69.742 68.868 0.038 0.000 0.928 5 T HN 0.480 nan 8.240 nan 0.000 0.474 6 Q N 1.873 121.709 119.800 0.060 0.000 2.230 6 Q HA 0.630 4.970 4.340 0.000 0.000 0.253 6 Q C -0.385 175.662 176.000 0.078 0.000 0.919 6 Q CA -0.466 55.390 55.803 0.089 0.000 0.908 6 Q CB 1.513 30.306 28.738 0.092 0.000 1.245 6 Q HN 0.596 nan 8.270 nan 0.000 0.437 7 S N 2.178 117.935 115.700 0.096 0.000 2.541 7 S HA 0.622 5.092 4.470 0.000 0.000 0.271 7 S C -2.651 171.988 174.600 0.067 0.000 1.133 7 S CA -1.369 56.871 58.200 0.066 0.000 0.876 7 S CB 1.482 64.715 63.200 0.055 0.000 1.105 7 S HN 0.399 nan 8.310 nan 0.000 0.470 8 P HA 0.350 nan 4.420 nan 0.000 0.279 8 P C 0.513 177.828 177.300 0.026 0.000 1.276 8 P CA -0.302 62.815 63.100 0.029 0.000 0.801 8 P CB 0.649 32.362 31.700 0.021 0.000 1.127 9 A N 0.534 123.359 122.820 0.009 0.000 1.865 9 A HA -0.045 4.275 4.320 0.000 0.000 0.217 9 A C 1.272 178.854 177.584 -0.003 0.000 1.191 9 A CA 2.408 54.442 52.037 -0.005 0.000 0.623 9 A CB -1.356 17.630 19.000 -0.024 0.000 0.826 9 A HN 0.719 nan 8.150 nan 0.000 0.444 10 T N -2.197 112.359 114.554 0.003 0.000 2.916 10 T HA 0.578 4.928 4.350 0.000 0.000 0.298 10 T C -1.172 173.556 174.700 0.046 0.000 1.031 10 T CA -0.603 61.513 62.100 0.025 0.000 0.993 10 T CB 1.088 69.960 68.868 0.006 0.000 1.045 10 T HN 0.207 nan 8.240 nan 0.000 0.454 11 L N 3.579 124.847 121.223 0.075 0.000 2.319 11 L HA 0.542 4.883 4.340 0.000 0.000 0.281 11 L C -0.221 176.729 176.870 0.134 0.000 1.005 11 L CA -0.651 54.236 54.840 0.078 0.000 0.828 11 L CB 1.920 44.006 42.059 0.044 0.000 1.227 11 L HN 0.775 nan 8.230 nan 0.000 0.415 12 S N 3.868 119.653 115.700 0.142 0.000 2.410 12 S HA 0.561 5.031 4.470 0.000 0.000 0.304 12 S C -0.152 174.551 174.600 0.173 0.000 1.095 12 S CA -0.663 57.658 58.200 0.202 0.000 1.089 12 S CB 1.123 64.470 63.200 0.245 0.000 0.968 12 S HN 0.423 nan 8.310 nan 0.000 0.480 13 V N 0.913 120.957 119.914 0.216 0.000 3.155 13 V HA 0.805 4.925 4.120 0.000 0.000 0.313 13 V C -0.300 175.918 176.094 0.206 0.000 1.162 13 V CA -0.882 61.517 62.300 0.166 0.000 1.048 13 V CB 1.754 33.638 31.823 0.103 0.000 1.092 13 V HN 0.557 nan 8.190 nan 0.000 0.447 14 T N 2.195 116.829 114.554 0.134 0.000 2.807 14 T HA 0.574 4.924 4.350 0.000 0.000 0.279 14 T C -2.855 171.915 174.700 0.117 0.000 0.993 14 T CA -1.198 60.977 62.100 0.125 0.000 0.970 14 T CB 1.525 70.427 68.868 0.056 0.000 0.950 14 T HN 0.715 nan 8.240 nan 0.000 0.441 15 P HA 0.145 nan 4.420 nan 0.000 0.261 15 P C 1.058 178.370 177.300 0.020 0.000 1.165 15 P CA 1.290 64.443 63.100 0.090 0.000 0.759 15 P CB 0.186 31.959 31.700 0.122 0.000 0.772 16 G N 2.171 110.955 108.800 -0.027 0.000 2.284 16 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 16 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 16 G C -0.026 174.844 174.900 -0.050 0.000 1.009 16 G CA -0.370 44.707 45.100 -0.039 0.000 0.625 16 G HN 0.509 nan 8.290 nan 0.000 0.501 17 D N 0.938 121.314 120.400 -0.040 0.000 2.382 17 D HA 0.464 5.104 4.640 0.000 0.000 0.240 17 D C 0.106 176.357 176.300 -0.081 0.000 1.146 17 D CA 0.665 54.638 54.000 -0.045 0.000 0.897 17 D CB 1.513 42.301 40.800 -0.020 0.000 1.197 17 D HN 0.139 nan 8.370 nan 0.000 0.432 18 S N 0.646 116.299 115.700 -0.078 0.000 2.429 18 S HA 0.450 4.920 4.470 0.000 0.000 0.302 18 S C -0.609 173.932 174.600 -0.099 0.000 1.115 18 S CA -0.627 57.511 58.200 -0.103 0.000 1.095 18 S CB 0.717 63.863 63.200 -0.089 0.000 0.987 18 S HN 0.250 nan 8.310 nan 0.000 0.474 19 V N 4.319 124.154 119.914 -0.131 0.000 3.074 19 V HA 0.936 5.056 4.120 0.000 0.000 0.314 19 V C -0.874 175.127 176.094 -0.154 0.000 1.117 19 V CA -0.424 61.802 62.300 -0.123 0.000 1.014 19 V CB 2.575 34.325 31.823 -0.120 0.000 1.057 19 V HN 0.999 nan 8.190 nan 0.000 0.438 20 S N 5.067 120.688 115.700 -0.133 0.000 2.541 20 S HA 0.770 5.240 4.470 0.000 0.000 0.280 20 S C -1.304 173.219 174.600 -0.129 0.000 1.112 20 S CA -0.824 57.284 58.200 -0.154 0.000 0.925 20 S CB 1.506 64.639 63.200 -0.112 0.000 1.067 20 S HN 0.758 nan 8.310 nan 0.000 0.479 21 L N 1.687 122.807 121.223 -0.172 0.000 2.329 21 L HA 0.732 5.072 4.340 0.000 0.000 0.279 21 L C 0.187 177.102 176.870 0.074 0.000 1.014 21 L CA -0.854 53.953 54.840 -0.057 0.000 0.814 21 L CB 1.797 43.818 42.059 -0.064 0.000 1.257 21 L HN 0.721 nan 8.230 nan 0.000 0.424 22 S N 1.061 116.856 115.700 0.158 0.000 2.565 22 S HA 0.581 5.051 4.470 0.000 0.000 0.290 22 S C -0.872 173.914 174.600 0.309 0.000 1.150 22 S CA -0.434 57.901 58.200 0.226 0.000 1.058 22 S CB 1.348 64.626 63.200 0.130 0.000 1.032 22 S HN 0.759 nan 8.310 nan 0.000 0.510 23 c N 6.533 125.339 118.600 0.342 0.000 2.522 23 c HA 0.604 5.174 4.570 0.000 0.000 0.344 23 c C -0.833 173.381 174.090 0.206 0.000 1.104 23 c CA -0.695 55.765 56.329 0.218 0.000 1.317 23 c CB 0.316 42.873 42.510 0.078 0.000 1.896 23 c HN 0.905 nan 8.230 nan 0.000 0.443 24 R N 3.551 124.131 120.500 0.133 0.000 2.346 24 R HA 0.711 5.051 4.340 0.000 0.000 0.311 24 R C 0.002 176.348 176.300 0.078 0.000 0.983 24 R CA 0.037 56.217 56.100 0.133 0.000 0.880 24 R CB 1.832 32.190 30.300 0.096 0.000 1.100 24 R HN 0.922 nan 8.270 nan 0.000 0.453 25 A N 1.863 124.742 122.820 0.098 0.000 2.310 25 A HA 0.187 4.507 4.320 0.000 0.000 0.299 25 A C 1.060 178.668 177.584 0.040 0.000 1.147 25 A CA -0.235 51.821 52.037 0.032 0.000 0.818 25 A CB 1.142 20.160 19.000 0.030 0.000 1.096 25 A HN 0.774 nan 8.150 nan 0.000 0.495 26 S N 0.636 116.344 115.700 0.014 0.000 2.515 26 S HA 0.024 4.494 4.470 0.000 0.000 0.231 26 S C 0.654 175.268 174.600 0.024 0.000 0.987 26 S CA 1.171 59.381 58.200 0.018 0.000 0.936 26 S CB -0.307 62.898 63.200 0.007 0.000 0.766 26 S HN 0.744 nan 8.310 nan 0.000 0.528 27 Q N 0.118 119.934 119.800 0.026 0.000 2.418 27 Q HA 0.369 4.709 4.340 0.000 0.000 0.282 27 Q C -1.185 174.844 176.000 0.050 0.000 1.044 27 Q CA -0.607 55.216 55.803 0.033 0.000 0.813 27 Q CB 2.054 30.807 28.738 0.025 0.000 1.428 27 Q HN 0.070 nan 8.270 nan 0.000 0.402 28 S N 1.897 117.632 115.700 0.057 0.000 2.544 28 S HA 0.115 4.585 4.470 0.000 0.000 0.290 28 S C 0.669 175.315 174.600 0.077 0.000 1.276 28 S CA 0.097 58.344 58.200 0.078 0.000 1.075 28 S CB -0.247 62.990 63.200 0.061 0.000 0.849 28 S HN 0.549 nan 8.310 nan 0.000 0.494 29 I N 0.355 120.992 120.570 0.112 0.000 3.658 29 I HA 0.380 4.550 4.170 0.000 0.000 0.328 29 I C 0.691 176.880 176.117 0.120 0.000 1.567 29 I CA -0.495 60.846 61.300 0.068 0.000 1.078 29 I CB -0.232 37.746 38.000 -0.037 0.000 1.267 29 I HN 0.631 nan 8.210 nan 0.000 0.495 30 S N 3.943 119.737 115.700 0.158 0.000 4.112 30 S HA -0.362 4.108 4.470 0.000 0.000 0.602 30 S C 0.745 175.509 174.600 0.272 0.000 1.939 30 S CA 2.399 60.692 58.200 0.156 0.000 4.230 30 S CB -1.528 61.730 63.200 0.097 0.000 0.245 30 S HN 1.011 nan 8.310 nan 0.000 0.530 31 N N 0.744 119.568 118.700 0.207 0.000 2.338 31 N HA 0.344 5.084 4.740 0.000 0.000 0.251 31 N C -0.535 175.069 175.510 0.156 0.000 1.199 31 N CA -0.173 53.039 53.050 0.271 0.000 0.879 31 N CB -0.334 38.267 38.487 0.189 0.000 1.159 31 N HN 0.486 nan 8.380 nan 0.000 0.514 32 N N 1.347 120.061 118.700 0.023 0.000 3.331 32 N HA 0.129 4.869 4.740 0.000 0.000 0.303 32 N C -1.366 173.838 175.510 -0.511 0.000 1.326 32 N CA -0.228 52.736 53.050 -0.142 0.000 1.207 32 N CB 0.453 38.906 38.487 -0.056 0.000 1.477 32 N HN 0.281 nan 8.380 nan 0.000 0.541 33 L N 1.577 122.367 121.223 -0.722 0.000 2.431 33 L HA 0.474 4.814 4.340 0.000 0.000 0.266 33 L C -1.171 175.135 176.870 -0.940 0.000 0.978 33 L CA -0.515 53.799 54.840 -0.878 0.000 0.822 33 L CB 1.440 42.826 42.059 -1.121 0.000 1.310 33 L HN 0.382 nan 8.230 nan 0.000 0.409 34 H N 2.490 121.266 119.070 -0.490 0.000 2.797 34 H HA 0.375 4.931 4.556 0.000 0.000 0.372 34 H C -1.606 173.428 175.328 -0.490 0.000 1.168 34 H CA -0.394 55.412 56.048 -0.404 0.000 1.163 34 H CB 1.809 31.306 29.762 -0.440 0.000 1.778 34 H HN 0.571 nan 8.280 nan 0.000 0.551 35 W N 1.235 122.454 121.300 -0.135 0.000 2.587 35 W HA 0.436 5.096 4.660 0.000 0.000 0.324 35 W C -0.944 175.446 176.519 -0.215 0.000 1.040 35 W CA -0.471 56.846 57.345 -0.047 0.000 1.222 35 W CB 1.007 30.482 29.460 0.026 0.000 1.381 35 W HN 0.394 nan 8.180 nan 0.000 0.483 36 Y N 1.179 121.696 120.300 0.362 0.000 2.536 36 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 36 Y C -0.077 175.927 175.900 0.173 0.000 1.000 36 Y CA -1.329 56.905 58.100 0.223 0.000 1.051 36 Y CB 2.305 40.881 38.460 0.192 0.000 1.259 36 Y HN 0.305 nan 8.280 nan 0.000 0.468 37 Q N 2.572 122.457 119.800 0.142 0.000 2.353 37 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 37 Q C -1.722 174.236 176.000 -0.071 0.000 1.045 37 Q CA -0.857 54.811 55.803 -0.226 0.000 0.811 37 Q CB 2.167 30.689 28.738 -0.361 0.000 1.305 37 Q HN 0.818 nan 8.270 nan 0.000 0.447 38 Q N 3.424 123.172 119.800 -0.088 0.000 2.274 38 Q HA 0.379 4.719 4.340 0.000 0.000 0.268 38 Q C -1.434 174.548 176.000 -0.031 0.000 1.015 38 Q CA -0.534 55.269 55.803 0.000 0.000 0.775 38 Q CB 1.667 30.463 28.738 0.096 0.000 1.256 38 Q HN 0.533 nan 8.270 nan 0.000 0.442 39 K N 0.972 121.360 120.400 -0.020 0.000 2.106 39 K HA 0.364 4.684 4.320 0.000 0.000 0.246 39 K C -0.131 176.449 176.600 -0.034 0.000 0.987 39 K CA -0.577 55.706 56.287 -0.007 0.000 0.904 39 K CB 1.308 33.825 32.500 0.028 0.000 1.071 39 K HN 0.817 nan 8.250 nan 0.000 0.453 40 S N 1.036 116.681 115.700 -0.092 0.000 2.715 40 S HA -0.121 4.349 4.470 0.000 0.000 0.318 40 S C -0.011 174.408 174.600 -0.302 0.000 1.242 40 S CA 0.208 58.191 58.200 -0.361 0.000 1.044 40 S CB -0.609 62.301 63.200 -0.483 0.000 0.760 40 S HN 0.792 nan 8.310 nan 0.000 0.501 41 H N -1.627 117.456 119.070 0.022 0.000 2.518 41 H HA -0.167 4.389 4.556 0.000 0.000 0.320 41 H C -0.080 175.251 175.328 0.005 0.000 1.041 41 H CA 1.402 57.456 56.048 0.011 0.000 1.129 41 H CB -2.001 27.768 29.762 0.012 0.000 1.453 41 H HN 0.864 nan 8.280 nan 0.000 0.399 42 E N -0.373 119.872 120.200 0.076 0.000 2.336 42 E HA 0.598 4.948 4.350 0.000 0.000 0.267 42 E C -0.419 176.187 176.600 0.010 0.000 0.906 42 E CA -0.974 55.459 56.400 0.053 0.000 0.781 42 E CB 1.799 31.531 29.700 0.052 0.000 1.261 42 E HN 0.264 nan 8.360 nan 0.000 0.436 43 S N 1.884 117.584 115.700 0.000 0.000 2.632 43 S HA 0.379 4.849 4.470 0.000 0.000 0.271 43 S C -2.430 172.153 174.600 -0.028 0.000 1.260 43 S CA -1.148 57.033 58.200 -0.031 0.000 1.010 43 S CB 0.972 64.154 63.200 -0.030 0.000 0.965 43 S HN 0.348 nan 8.310 nan 0.000 0.534 44 P HA 0.101 nan 4.420 nan 0.000 0.264 44 P C -0.601 176.745 177.300 0.078 0.000 1.183 44 P CA 0.124 63.207 63.100 -0.029 0.000 0.763 44 P CB 0.359 31.933 31.700 -0.211 0.000 0.807 45 R N 3.275 123.864 120.500 0.148 0.000 2.480 45 R HA 0.406 4.746 4.340 0.000 0.000 0.306 45 R C -0.940 175.467 176.300 0.177 0.000 0.958 45 R CA -1.100 55.078 56.100 0.131 0.000 0.861 45 R CB 0.678 30.999 30.300 0.035 0.000 1.171 45 R HN 0.323 nan 8.270 nan 0.000 0.445 46 L N 5.418 126.716 121.223 0.124 0.000 2.455 46 L HA 0.128 4.468 4.340 0.000 0.000 0.272 46 L C -0.063 176.721 176.870 -0.144 0.000 1.174 46 L CA 0.700 55.456 54.840 -0.141 0.000 0.869 46 L CB 0.802 42.775 42.059 -0.143 0.000 1.130 46 L HN 0.848 nan 8.230 nan 0.000 0.474 47 L N 4.951 126.065 121.223 -0.182 0.000 2.515 47 L HA 0.329 4.669 4.340 0.000 0.000 0.202 47 L C -0.218 176.620 176.870 -0.052 0.000 1.056 47 L CA -0.050 54.703 54.840 -0.145 0.000 0.847 47 L CB 0.265 42.217 42.059 -0.178 0.000 1.131 47 L HN 0.413 nan 8.230 nan 0.000 0.484 48 I N 0.608 121.186 120.570 0.013 0.000 2.534 48 I HA 0.281 4.451 4.170 0.000 0.000 0.288 48 I C -0.504 175.674 176.117 0.102 0.000 1.077 48 I CA -0.491 60.869 61.300 0.100 0.000 1.051 48 I CB 1.957 40.087 38.000 0.217 0.000 1.234 48 I HN 0.032 nan 8.210 nan 0.000 0.425 49 K N 5.110 125.582 120.400 0.120 0.000 2.172 49 K HA 0.406 4.726 4.320 0.000 0.000 0.276 49 K C -1.115 175.624 176.600 0.232 0.000 1.013 49 K CA -0.554 55.837 56.287 0.173 0.000 0.913 49 K CB 0.686 33.307 32.500 0.203 0.000 1.055 49 K HN 0.326 nan 8.250 nan 0.000 0.461 50 Y N 1.549 121.944 120.300 0.159 0.000 2.915 50 Y HA -0.362 4.188 4.550 0.000 0.000 0.172 50 Y C 1.112 177.026 175.900 0.022 0.000 1.611 50 Y CA 0.709 58.756 58.100 -0.087 0.000 0.967 50 Y CB -2.072 36.410 38.460 0.036 0.000 1.533 50 Y HN 0.945 nan 8.280 nan 0.000 0.340 51 A N 0.377 123.269 122.820 0.120 0.000 3.330 51 A HA -0.414 3.906 4.320 0.000 0.000 0.239 51 A C 1.726 179.482 177.584 0.287 0.000 0.493 51 A CA 3.154 55.385 52.037 0.323 0.000 1.116 51 A CB -1.913 17.321 19.000 0.390 0.000 1.342 51 A HN 1.898 nan 8.150 nan 0.000 0.670 52 S N -2.219 113.606 115.700 0.208 0.000 2.760 52 S HA 0.299 4.769 4.470 0.000 0.000 0.263 52 S C 0.010 174.685 174.600 0.125 0.000 1.007 52 S CA 0.415 58.703 58.200 0.146 0.000 1.358 52 S CB -0.154 63.108 63.200 0.104 0.000 1.228 52 S HN 0.769 nan 8.310 nan 0.000 0.684 53 Q N 2.057 121.951 119.800 0.157 0.000 2.352 53 Q HA 0.476 4.816 4.340 0.000 0.000 0.260 53 Q C -0.164 175.904 176.000 0.113 0.000 0.976 53 Q CA -0.027 55.859 55.803 0.139 0.000 0.881 53 Q CB 1.020 29.874 28.738 0.193 0.000 1.235 53 Q HN 0.362 nan 8.270 nan 0.000 0.419 54 S N 2.094 117.845 115.700 0.086 0.000 2.601 54 S HA 0.394 4.864 4.470 0.000 0.000 0.271 54 S C -0.304 174.333 174.600 0.061 0.000 1.305 54 S CA -0.710 57.532 58.200 0.070 0.000 1.022 54 S CB 0.437 63.673 63.200 0.061 0.000 0.940 54 S HN 0.422 nan 8.310 nan 0.000 0.525 55 I N 3.535 124.133 120.570 0.046 0.000 2.389 55 I HA 0.286 4.456 4.170 0.000 0.000 0.288 55 I C 0.441 176.578 176.117 0.033 0.000 0.999 55 I CA -0.575 60.744 61.300 0.032 0.000 1.129 55 I CB 0.883 38.886 38.000 0.004 0.000 1.288 55 I HN 0.532 nan 8.210 nan 0.000 0.444 56 S N 4.194 119.915 115.700 0.034 0.000 2.558 56 S HA 0.321 4.791 4.470 0.000 0.000 0.293 56 S C 1.273 175.892 174.600 0.033 0.000 1.292 56 S CA 0.818 59.039 58.200 0.034 0.000 1.063 56 S CB 0.560 63.779 63.200 0.031 0.000 0.831 56 S HN 1.146 nan 8.310 nan 0.000 0.499 57 G N 1.941 110.764 108.800 0.038 0.000 2.217 57 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 57 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 57 G C 0.036 174.968 174.900 0.052 0.000 0.990 57 G CA -0.348 44.776 45.100 0.040 0.000 0.627 57 G HN 0.582 nan 8.290 nan 0.000 0.522 58 I N 2.498 123.102 120.570 0.055 0.000 2.325 58 I HA 0.335 4.505 4.170 0.000 0.000 0.291 58 I C -1.650 174.563 176.117 0.160 0.000 1.019 58 I CA -2.934 58.414 61.300 0.081 0.000 1.302 58 I CB 0.336 38.353 38.000 0.027 0.000 1.401 58 I HN -0.114 nan 8.210 nan 0.000 0.485 59 P HA 0.002 nan 4.420 nan 0.000 0.264 59 P C 0.941 178.360 177.300 0.198 0.000 1.179 59 P CA 0.162 63.387 63.100 0.208 0.000 0.763 59 P CB 0.464 32.298 31.700 0.223 0.000 0.806 60 S N 3.071 118.817 115.700 0.078 0.000 2.469 60 S HA -0.206 4.264 4.470 0.000 0.000 0.238 60 S C 1.570 176.155 174.600 -0.024 0.000 0.998 60 S CA 0.696 58.919 58.200 0.039 0.000 0.957 60 S CB -0.661 62.546 63.200 0.011 0.000 0.764 60 S HN 0.607 nan 8.310 nan 0.000 0.514 61 R N 0.359 120.781 120.500 -0.130 0.000 2.241 61 R HA 0.026 4.366 4.340 0.000 0.000 0.224 61 R C -0.455 175.628 176.300 -0.362 0.000 1.101 61 R CA 0.556 56.481 56.100 -0.292 0.000 0.995 61 R CB -0.591 29.441 30.300 -0.446 0.000 0.870 61 R HN 0.399 nan 8.270 nan 0.000 0.463 62 F N 1.948 121.861 119.950 -0.061 0.000 2.404 62 F HA 0.314 4.841 4.527 0.000 0.000 0.345 62 F C 0.409 176.159 175.800 -0.083 0.000 1.110 62 F CA -0.231 57.719 58.000 -0.083 0.000 1.130 62 F CB 1.677 40.651 39.000 -0.043 0.000 1.129 62 F HN 0.113 nan 8.300 nan 0.000 0.500 63 S N 1.202 116.936 115.700 0.057 0.000 2.547 63 S HA 0.902 5.372 4.470 0.000 0.000 0.270 63 S C -0.796 173.756 174.600 -0.081 0.000 1.150 63 S CA -0.760 57.439 58.200 -0.003 0.000 0.850 63 S CB 1.609 64.794 63.200 -0.025 0.000 1.118 63 S HN 0.958 nan 8.310 nan 0.000 0.461 64 G N 0.198 108.970 108.800 -0.047 0.000 2.605 64 G HA2 0.849 4.809 3.960 0.000 0.000 0.296 64 G HA3 0.849 4.809 3.960 0.000 0.000 0.296 64 G C -0.800 174.116 174.900 0.026 0.000 1.304 64 G CA -0.414 44.649 45.100 -0.062 0.000 0.941 64 G HN 1.887 nan 8.290 nan 0.000 0.475 65 S N -1.538 114.201 115.700 0.065 0.000 2.595 65 S HA 0.917 5.387 4.470 0.000 0.000 0.270 65 S C -0.248 174.370 174.600 0.029 0.000 1.145 65 S CA 0.270 58.499 58.200 0.047 0.000 0.825 65 S CB 1.498 64.693 63.200 -0.009 0.000 1.107 65 S HN 2.737 nan 8.310 nan 0.000 0.461 66 G N -0.062 108.677 108.800 -0.101 0.000 2.355 66 G HA2 0.485 4.445 3.960 0.000 0.000 0.619 66 G HA3 0.485 4.445 3.960 0.000 0.000 0.619 66 G C -0.640 173.871 174.900 -0.648 0.000 1.337 66 G CA 0.152 45.013 45.100 -0.398 0.000 0.993 66 G HN 2.164 nan 8.290 nan 0.000 0.599 67 S N -1.430 113.651 115.700 -1.031 0.000 2.680 67 S HA 0.731 5.201 4.470 0.000 0.000 0.284 67 S C 0.882 175.230 174.600 -0.419 0.000 1.055 67 S CA 1.354 59.157 58.200 -0.662 0.000 0.849 67 S CB 0.797 63.878 63.200 -0.198 0.000 1.068 67 S HN 3.108 nan 8.310 nan 0.000 0.453 68 G N 2.475 111.263 108.800 -0.020 0.000 4.269 68 G HA2 -0.327 3.633 3.960 0.000 0.000 0.290 68 G HA3 -0.327 3.633 3.960 0.000 0.000 0.290 68 G C 0.993 176.023 174.900 0.216 0.000 1.570 68 G CA 1.406 46.548 45.100 0.071 0.000 1.072 68 G HN 2.063 nan 8.290 nan 0.000 0.681 69 T N -2.371 112.264 114.554 0.136 0.000 2.989 69 T HA 0.429 4.779 4.350 0.000 0.000 0.250 69 T C 0.259 175.128 174.700 0.283 0.000 0.981 69 T CA 1.168 63.404 62.100 0.227 0.000 0.980 69 T CB 0.696 69.629 68.868 0.109 0.000 1.133 69 T HN 0.427 nan 8.240 nan 0.000 0.489 70 D N 1.066 121.496 120.400 0.051 0.000 2.233 70 D HA 0.634 5.274 4.640 0.000 0.000 0.240 70 D C -1.301 174.897 176.300 -0.171 0.000 1.074 70 D CA -0.253 53.783 54.000 0.060 0.000 0.838 70 D CB 0.937 41.738 40.800 0.002 0.000 1.124 70 D HN 0.194 nan 8.370 nan 0.000 0.475 71 F N 0.489 120.512 119.950 0.121 0.000 2.593 71 F HA 0.661 5.188 4.527 0.000 0.000 0.320 71 F C 0.334 176.308 175.800 0.289 0.000 1.060 71 F CA -0.705 57.420 58.000 0.208 0.000 0.940 71 F CB 2.308 41.453 39.000 0.240 0.000 1.268 71 F HN 0.001 nan 8.300 nan 0.000 0.475 72 T N 3.416 118.213 114.554 0.405 0.000 2.993 72 T HA 0.415 4.765 4.350 0.000 0.000 0.312 72 T C -1.869 172.701 174.700 -0.217 0.000 1.115 72 T CA -0.522 61.660 62.100 0.137 0.000 1.027 72 T CB 1.780 70.660 68.868 0.020 0.000 1.116 72 T HN 0.424 nan 8.240 nan 0.000 0.464 73 L N 2.919 123.728 121.223 -0.690 0.000 2.313 73 L HA 0.762 5.102 4.340 0.000 0.000 0.283 73 L C -0.712 175.851 176.870 -0.511 0.000 1.013 73 L CA -0.235 53.985 54.840 -1.033 0.000 0.816 73 L CB 1.289 42.180 42.059 -1.947 0.000 1.236 73 L HN 0.672 nan 8.230 nan 0.000 0.419 74 S N 6.036 121.532 115.700 -0.340 0.000 2.513 74 S HA 0.703 5.173 4.470 0.000 0.000 0.299 74 S C -0.378 174.094 174.600 -0.213 0.000 1.087 74 S CA -0.482 57.576 58.200 -0.235 0.000 1.012 74 S CB 2.042 65.140 63.200 -0.169 0.000 1.044 74 S HN 0.516 nan 8.310 nan 0.000 0.485 75 I N 2.855 123.272 120.570 -0.256 0.000 2.448 75 I HA 0.274 4.444 4.170 0.000 0.000 0.281 75 I C 0.923 176.864 176.117 -0.293 0.000 1.027 75 I CA -0.633 60.447 61.300 -0.367 0.000 1.111 75 I CB 1.492 39.221 38.000 -0.453 0.000 1.236 75 I HN 0.551 nan 8.210 nan 0.000 0.452 76 N N 3.281 121.823 118.700 -0.264 0.000 2.011 76 N HA -0.209 4.532 4.740 0.000 0.000 0.199 76 N C 0.768 176.172 175.510 -0.176 0.000 1.047 76 N CA 1.789 54.727 53.050 -0.188 0.000 0.863 76 N CB 0.239 38.631 38.487 -0.157 0.000 1.056 76 N HN 0.532 nan 8.380 nan 0.000 0.427 77 S N 0.126 115.705 115.700 -0.202 0.000 2.542 77 S HA 0.369 4.839 4.470 0.000 0.000 0.245 77 S C -0.984 173.497 174.600 -0.199 0.000 1.325 77 S CA -0.814 57.289 58.200 -0.162 0.000 1.176 77 S CB -0.098 63.031 63.200 -0.118 0.000 1.045 77 S HN 0.155 nan 8.310 nan 0.000 0.481 78 V N 5.008 124.794 119.914 -0.213 0.000 2.790 78 V HA 0.044 4.164 4.120 0.000 0.000 0.304 78 V C 0.605 176.579 176.094 -0.201 0.000 1.142 78 V CA 0.655 62.799 62.300 -0.261 0.000 1.282 78 V CB 0.093 31.756 31.823 -0.268 0.000 0.877 78 V HN 0.711 nan 8.190 nan 0.000 0.504 79 E N 2.463 122.529 120.200 -0.224 0.000 2.249 79 E HA 0.303 4.653 4.350 0.000 0.000 0.263 79 E C 1.189 177.733 176.600 -0.093 0.000 0.950 79 E CA 0.158 56.495 56.400 -0.105 0.000 0.827 79 E CB 1.606 31.268 29.700 -0.063 0.000 1.220 79 E HN 0.827 nan 8.360 nan 0.000 0.411 80 T N -2.029 112.595 114.554 0.117 0.000 2.881 80 T HA -0.192 4.158 4.350 0.000 0.000 0.270 80 T C 1.221 176.113 174.700 0.320 0.000 1.068 80 T CA 1.538 63.864 62.100 0.377 0.000 1.131 80 T CB -0.119 68.906 68.868 0.261 0.000 0.871 80 T HN 0.614 nan 8.240 nan 0.000 0.479 81 E N 1.021 121.307 120.200 0.143 0.000 2.482 81 E HA -0.084 4.266 4.350 0.000 0.000 0.196 81 E C 0.899 177.575 176.600 0.127 0.000 1.047 81 E CA 0.706 57.191 56.400 0.141 0.000 0.869 81 E CB -0.188 29.577 29.700 0.109 0.000 0.836 81 E HN 0.435 nan 8.360 nan 0.000 0.520 82 D N 0.647 121.049 120.400 0.004 0.000 2.333 82 D HA 0.032 4.672 4.640 0.000 0.000 0.208 82 D C -0.101 176.232 176.300 0.055 0.000 0.984 82 D CA 0.163 54.195 54.000 0.053 0.000 0.873 82 D CB -0.139 40.622 40.800 -0.066 0.000 0.935 82 D HN 0.144 nan 8.370 nan 0.000 0.521 83 F N 0.985 121.049 119.950 0.190 0.000 2.578 83 F HA 0.369 4.896 4.527 0.000 0.000 0.376 83 F C 1.660 177.548 175.800 0.146 0.000 1.085 83 F CA 0.583 58.689 58.000 0.176 0.000 1.260 83 F CB 0.792 39.855 39.000 0.106 0.000 1.095 83 F HN -0.054 nan 8.300 nan 0.000 0.573 84 G N 2.731 111.722 108.800 0.319 0.000 2.404 84 G HA2 0.264 4.224 3.960 0.000 0.000 0.253 84 G HA3 0.264 4.224 3.960 0.000 0.000 0.253 84 G C -1.601 173.335 174.900 0.061 0.000 1.253 84 G CA -1.124 44.052 45.100 0.126 0.000 0.917 84 G HN 0.212 nan 8.290 nan 0.000 0.480 85 M N 0.173 119.704 119.600 -0.114 0.000 2.423 85 M HA 0.643 5.123 4.480 0.000 0.000 0.335 85 M C -1.435 174.599 176.300 -0.442 0.000 1.177 85 M CA -0.702 54.479 55.300 -0.199 0.000 1.038 85 M CB 1.047 33.550 32.600 -0.161 0.000 1.641 85 M HN 0.500 nan 8.290 nan 0.000 0.455 86 Y N 2.009 122.163 120.300 -0.243 0.000 2.346 86 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 86 Y C -1.001 174.815 175.900 -0.140 0.000 0.985 86 Y CA -0.513 57.587 58.100 0.001 0.000 1.112 86 Y CB 1.512 40.062 38.460 0.150 0.000 1.170 86 Y HN 0.457 nan 8.280 nan 0.000 0.447 87 F N 1.971 122.130 119.950 0.349 0.000 2.546 87 F HA 0.668 5.195 4.527 0.000 0.000 0.320 87 F C -0.059 175.801 175.800 0.101 0.000 1.076 87 F CA -1.341 56.796 58.000 0.228 0.000 0.928 87 F CB 1.233 40.347 39.000 0.191 0.000 1.189 87 F HN 0.482 nan 8.300 nan 0.000 0.465 88 c N 0.915 119.500 118.600 -0.026 0.000 2.365 88 c HA 0.792 5.362 4.570 0.000 0.000 0.349 88 c C -0.576 173.385 174.090 -0.215 0.000 1.191 88 c CA -0.742 55.257 56.329 -0.551 0.000 2.114 88 c CB 1.356 43.253 42.510 -1.021 0.000 2.367 88 c HN 0.867 nan 8.230 nan 0.000 0.530 89 Q N 1.476 121.075 119.800 -0.335 0.000 2.304 89 Q HA 0.270 4.610 4.340 0.000 0.000 0.270 89 Q C -1.318 174.412 176.000 -0.451 0.000 1.035 89 Q CA -0.096 55.461 55.803 -0.410 0.000 0.781 89 Q CB 1.914 30.444 28.738 -0.346 0.000 1.261 89 Q HN 0.913 nan 8.270 nan 0.000 0.444 90 Q N 2.278 121.801 119.800 -0.461 0.000 2.296 90 Q HA 0.219 4.559 4.340 0.000 0.000 0.257 90 Q C -0.610 175.115 176.000 -0.459 0.000 0.942 90 Q CA 0.255 55.817 55.803 -0.402 0.000 0.939 90 Q CB 1.056 29.621 28.738 -0.287 0.000 1.198 90 Q HN 0.743 nan 8.270 nan 0.000 0.429 91 S N 2.471 117.872 115.700 -0.498 0.000 2.749 91 S HA 0.101 4.571 4.470 0.000 0.000 0.246 91 S C 0.676 175.080 174.600 -0.327 0.000 1.023 91 S CA -0.455 57.214 58.200 -0.886 0.000 1.012 91 S CB 0.098 62.852 63.200 -0.744 0.000 0.942 91 S HN 0.688 nan 8.310 nan 0.000 0.531 92 N N 2.083 120.701 118.700 -0.136 0.000 2.220 92 N HA 0.039 4.779 4.740 0.000 0.000 0.182 92 N C 0.645 176.229 175.510 0.124 0.000 1.023 92 N CA 0.876 53.932 53.050 0.011 0.000 0.856 92 N CB 0.294 38.770 38.487 -0.019 0.000 0.997 92 N HN 0.474 nan 8.380 nan 0.000 0.429 93 S N -1.275 114.509 115.700 0.140 0.000 2.739 93 S HA 0.389 4.859 4.470 0.000 0.000 0.306 93 S C -1.493 173.327 174.600 0.366 0.000 1.115 93 S CA -0.800 57.527 58.200 0.212 0.000 0.985 93 S CB 1.083 64.351 63.200 0.114 0.000 1.133 93 S HN 0.314 nan 8.310 nan 0.000 0.541 94 W N 3.327 124.688 121.300 0.102 0.000 2.666 94 W HA 0.504 5.164 4.660 0.000 0.000 0.334 94 W C -2.612 173.914 176.519 0.012 0.000 1.051 94 W CA -2.081 55.290 57.345 0.043 0.000 1.224 94 W CB 1.601 31.040 29.460 -0.036 0.000 1.405 94 W HN 0.615 nan 8.180 nan 0.000 0.513 95 P HA 0.149 nan 4.420 nan 0.000 0.278 95 P C -0.694 176.231 177.300 -0.624 0.000 1.238 95 P CA 0.078 62.328 63.100 -1.417 0.000 0.794 95 P CB 1.216 32.258 31.700 -1.097 0.000 0.955 96 Y N 0.740 120.546 120.300 -0.823 0.000 2.652 96 Y HA 0.134 4.684 4.550 0.000 0.000 0.344 96 Y C 1.479 177.113 175.900 -0.443 0.000 1.254 96 Y CA -0.095 57.732 58.100 -0.456 0.000 1.480 96 Y CB 0.537 38.765 38.460 -0.387 0.000 1.345 96 Y HN 0.433 nan 8.280 nan 0.000 0.617 97 T N -0.541 113.859 114.554 -0.257 0.000 2.900 97 T HA 0.621 4.971 4.350 0.000 0.000 0.303 97 T C -1.137 173.336 174.700 -0.380 0.000 1.142 97 T CA -0.988 60.971 62.100 -0.234 0.000 1.007 97 T CB 1.465 70.258 68.868 -0.125 0.000 1.156 97 T HN 0.294 nan 8.240 nan 0.000 0.490 98 F N 0.240 120.131 119.950 -0.098 0.000 2.523 98 F HA 0.734 5.261 4.527 0.000 0.000 0.329 98 F C 1.235 177.021 175.800 -0.025 0.000 1.061 98 F CA -0.554 57.400 58.000 -0.076 0.000 0.967 98 F CB 1.552 40.483 39.000 -0.114 0.000 1.218 98 F HN 1.015 nan 8.300 nan 0.000 0.480 99 G N -0.099 108.829 108.800 0.212 0.000 2.580 99 G HA2 0.387 4.347 3.960 0.000 0.000 0.278 99 G HA3 0.387 4.347 3.960 0.000 0.000 0.278 99 G C 0.964 176.007 174.900 0.239 0.000 1.212 99 G CA -0.297 44.889 45.100 0.143 0.000 0.939 99 G HN 0.925 nan 8.290 nan 0.000 0.513 100 G N -1.357 107.532 108.800 0.148 0.000 2.559 100 G HA2 0.442 4.402 3.960 0.000 0.000 0.216 100 G HA3 0.442 4.402 3.960 0.000 0.000 0.216 100 G C 1.035 176.009 174.900 0.123 0.000 1.126 100 G CA 1.008 46.194 45.100 0.143 0.000 0.778 100 G HN 1.994 nan 8.290 nan 0.000 0.543 101 G N -1.840 106.982 108.800 0.038 0.000 2.721 101 G HA2 0.092 4.052 3.960 0.000 0.000 0.686 101 G HA3 0.092 4.052 3.960 0.000 0.000 0.686 101 G C -0.517 174.262 174.900 -0.203 0.000 1.236 101 G CA -0.313 44.559 45.100 -0.380 0.000 0.786 101 G HN 0.580 nan 8.290 nan 0.000 0.616 102 T N 2.006 116.461 114.554 -0.164 0.000 2.812 102 T HA 0.539 4.889 4.350 0.000 0.000 0.282 102 T C 0.282 174.994 174.700 0.020 0.000 0.990 102 T CA -0.558 61.535 62.100 -0.011 0.000 0.960 102 T CB 1.565 70.485 68.868 0.087 0.000 0.948 102 T HN 0.724 nan 8.240 nan 0.000 0.438 103 K N 3.979 124.397 120.400 0.030 0.000 2.248 103 K HA 0.363 4.683 4.320 0.000 0.000 0.281 103 K C -0.685 176.013 176.600 0.163 0.000 1.054 103 K CA -0.746 55.593 56.287 0.087 0.000 0.903 103 K CB 0.511 33.043 32.500 0.054 0.000 1.077 103 K HN 0.342 nan 8.250 nan 0.000 0.474 104 L N 6.107 127.489 121.223 0.264 0.000 2.255 104 L HA 0.282 4.622 4.340 0.000 0.000 0.289 104 L C -0.542 176.583 176.870 0.425 0.000 1.046 104 L CA 0.039 55.047 54.840 0.280 0.000 0.816 104 L CB 0.585 42.804 42.059 0.267 0.000 1.197 104 L HN 0.890 nan 8.230 nan 0.000 0.427 105 E N 4.236 124.675 120.200 0.399 0.000 2.281 105 E HA 0.525 4.875 4.350 0.000 0.000 0.262 105 E C -0.493 176.301 176.600 0.324 0.000 0.933 105 E CA -1.022 55.598 56.400 0.367 0.000 0.809 105 E CB 2.250 32.113 29.700 0.271 0.000 1.242 105 E HN 0.496 nan 8.360 nan 0.000 0.418 106 I N -0.327 120.121 120.570 -0.204 0.000 2.395 106 I HA 0.291 4.461 4.170 0.000 0.000 0.289 106 I C -0.245 175.830 176.117 -0.070 0.000 1.023 106 I CA -0.285 60.823 61.300 -0.319 0.000 1.350 106 I CB 1.040 38.468 38.000 -0.954 0.000 1.409 106 I HN 0.561 nan 8.210 nan 0.000 0.507 107 K N 7.260 127.672 120.400 0.019 0.000 2.298 107 K HA 0.488 4.808 4.320 0.000 0.000 0.280 107 K C -0.379 176.065 176.600 -0.260 0.000 1.032 107 K CA -0.499 55.779 56.287 -0.015 0.000 0.958 107 K CB 0.622 33.171 32.500 0.082 0.000 0.978 107 K HN 0.950 nan 8.250 nan 0.000 0.472 108 R N 1.510 121.642 120.500 -0.614 0.000 2.831 108 R HA 0.580 4.920 4.340 0.000 0.000 0.266 108 R C -1.374 174.664 176.300 -0.436 0.000 1.051 108 R CA -1.038 54.740 56.100 -0.536 0.000 0.943 108 R CB 0.727 30.663 30.300 -0.606 0.000 1.228 108 R HN 0.474 nan 8.270 nan 0.000 0.467 109 A N 1.294 123.985 122.820 -0.214 0.000 2.511 109 A HA 0.150 4.470 4.320 0.000 0.000 0.242 109 A C -0.543 177.066 177.584 0.041 0.000 1.069 109 A CA -0.062 51.943 52.037 -0.054 0.000 0.763 109 A CB -0.236 18.750 19.000 -0.024 0.000 1.001 109 A HN 0.655 nan 8.150 nan 0.000 0.498 110 D N 0.785 121.299 120.400 0.189 0.000 2.472 110 D HA 0.396 5.036 4.640 0.000 0.000 0.237 110 D C 0.221 176.683 176.300 0.271 0.000 1.141 110 D CA 1.475 55.685 54.000 0.350 0.000 0.875 110 D CB 0.841 41.807 40.800 0.277 0.000 1.192 110 D HN 0.735 nan 8.370 nan 0.000 0.450 111 A N 1.116 124.147 122.820 0.352 0.000 2.393 111 A HA 0.684 5.004 4.320 0.000 0.000 0.306 111 A C -0.408 177.313 177.584 0.228 0.000 1.050 111 A CA -0.722 51.457 52.037 0.237 0.000 0.724 111 A CB 1.533 20.646 19.000 0.187 0.000 1.248 111 A HN 0.544 nan 8.150 nan 0.000 0.424 112 A N 3.690 126.602 122.820 0.154 0.000 2.388 112 A HA 0.711 5.031 4.320 0.000 0.000 0.257 112 A C -2.266 175.351 177.584 0.054 0.000 1.095 112 A CA -1.330 50.761 52.037 0.091 0.000 0.791 112 A CB -0.215 18.836 19.000 0.086 0.000 1.029 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.216 nan 4.420 nan 0.000 0.279 113 P C -0.532 176.789 177.300 0.034 0.000 1.239 113 P CA -0.016 63.104 63.100 0.034 0.000 0.789 113 P CB 0.927 32.505 31.700 -0.203 0.000 0.933 114 T N 2.221 116.825 114.554 0.084 0.000 2.743 114 T HA 0.301 4.651 4.350 0.000 0.000 0.293 114 T C 0.173 174.920 174.700 0.078 0.000 0.945 114 T CA -0.251 61.889 62.100 0.066 0.000 1.030 114 T CB 0.304 69.216 68.868 0.073 0.000 0.912 114 T HN 0.106 nan 8.240 nan 0.000 0.483 115 V N 3.440 123.380 119.914 0.043 0.000 2.483 115 V HA 0.662 4.782 4.120 0.000 0.000 0.295 115 V C 0.078 176.204 176.094 0.053 0.000 1.035 115 V CA -0.682 61.642 62.300 0.040 0.000 0.896 115 V CB 1.819 33.622 31.823 -0.035 0.000 0.986 115 V HN 0.923 nan 8.190 nan 0.000 0.447 116 S N 4.254 120.020 115.700 0.110 0.000 2.541 116 S HA 0.702 5.172 4.470 0.000 0.000 0.280 116 S C -0.787 173.810 174.600 -0.005 0.000 1.112 116 S CA -0.434 57.796 58.200 0.050 0.000 0.925 116 S CB 2.040 65.389 63.200 0.248 0.000 1.067 116 S HN 0.710 nan 8.310 nan 0.000 0.479 117 I N 2.386 122.808 120.570 -0.247 0.000 2.569 117 I HA 0.682 4.852 4.170 0.000 0.000 0.296 117 I C -1.970 173.885 176.117 -0.437 0.000 1.028 117 I CA -1.056 60.185 61.300 -0.099 0.000 1.082 117 I CB 1.043 39.098 38.000 0.092 0.000 1.264 117 I HN 0.579 nan 8.210 nan 0.000 0.429 118 F N 7.505 127.518 119.950 0.105 0.000 2.539 118 F HA 0.544 5.071 4.527 0.000 0.000 0.318 118 F C -2.242 173.500 175.800 -0.097 0.000 1.135 118 F CA -2.031 55.950 58.000 -0.032 0.000 0.915 118 F CB 1.621 40.608 39.000 -0.021 0.000 1.176 118 F HN 0.246 nan 8.300 nan 0.000 0.440 119 P HA 0.262 nan 4.420 nan 0.000 0.274 119 P C -2.714 174.470 177.300 -0.193 0.000 1.246 119 P CA -1.614 61.272 63.100 -0.357 0.000 0.795 119 P CB 0.276 31.486 31.700 -0.817 0.000 1.006 120 P HA 0.013 nan 4.420 nan 0.000 0.268 120 P C 0.243 177.435 177.300 -0.181 0.000 1.208 120 P CA 0.305 63.232 63.100 -0.288 0.000 0.777 120 P CB 0.100 31.494 31.700 -0.510 0.000 0.875 121 S N 0.147 115.772 115.700 -0.125 0.000 2.632 121 S HA 0.144 4.614 4.470 0.000 0.000 0.267 121 S C 1.425 175.983 174.600 -0.071 0.000 1.276 121 S CA 0.137 58.289 58.200 -0.079 0.000 0.998 121 S CB 0.544 63.708 63.200 -0.059 0.000 0.953 121 S HN 0.487 nan 8.310 nan 0.000 0.547 122 S N 0.971 116.645 115.700 -0.043 0.000 2.382 122 S HA -0.177 4.293 4.470 0.000 0.000 0.228 122 S C 1.374 175.957 174.600 -0.028 0.000 1.027 122 S CA 1.217 59.401 58.200 -0.026 0.000 0.991 122 S CB -0.846 62.347 63.200 -0.012 0.000 0.823 122 S HN 0.803 nan 8.310 nan 0.000 0.469 123 E N 1.568 121.750 120.200 -0.031 0.000 2.051 123 E HA -0.175 4.175 4.350 0.000 0.000 0.192 123 E C 2.301 178.880 176.600 -0.035 0.000 0.991 123 E CA 1.472 57.855 56.400 -0.028 0.000 0.799 123 E CB -0.351 29.333 29.700 -0.027 0.000 0.748 123 E HN 0.773 nan 8.360 nan 0.000 0.449 124 Q N 0.492 120.261 119.800 -0.052 0.000 2.084 124 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 124 Q C 2.156 178.121 176.000 -0.059 0.000 0.978 124 Q CA 1.140 56.906 55.803 -0.061 0.000 0.844 124 Q CB -0.098 28.588 28.738 -0.088 0.000 0.898 124 Q HN 0.300 nan 8.270 nan 0.000 0.426 125 L N 0.155 121.340 121.223 -0.064 0.000 2.042 125 L HA -0.211 4.129 4.340 0.000 0.000 0.210 125 L C 2.476 179.338 176.870 -0.012 0.000 1.076 125 L CA 1.687 56.503 54.840 -0.040 0.000 0.749 125 L CB -0.713 41.332 42.059 -0.023 0.000 0.893 125 L HN 0.308 nan 8.230 nan 0.000 0.432 126 T N -0.936 113.611 114.554 -0.013 0.000 2.833 126 T HA -0.152 4.198 4.350 0.000 0.000 0.269 126 T C 1.920 176.616 174.700 -0.007 0.000 1.054 126 T CA 1.570 63.667 62.100 -0.005 0.000 1.135 126 T CB -0.213 68.651 68.868 -0.006 0.000 0.869 126 T HN 0.521 nan 8.240 nan 0.000 0.466 127 S N 0.269 115.960 115.700 -0.015 0.000 2.603 127 S HA 0.334 4.804 4.470 0.000 0.000 0.220 127 S C 1.722 176.314 174.600 -0.013 0.000 0.967 127 S CA 0.582 58.773 58.200 -0.015 0.000 0.920 127 S CB -0.316 62.872 63.200 -0.021 0.000 0.773 127 S HN 0.713 nan 8.310 nan 0.000 0.529 128 G N -0.443 108.351 108.800 -0.009 0.000 2.141 128 G HA2 -0.046 3.914 3.960 0.000 0.000 0.242 128 G HA3 -0.046 3.914 3.960 0.000 0.000 0.242 128 G C 0.285 175.179 174.900 -0.011 0.000 0.982 128 G CA -0.236 44.863 45.100 -0.002 0.000 0.662 128 G HN 1.158 nan 8.290 nan 0.000 0.527 129 G N -1.137 107.642 108.800 -0.034 0.000 2.511 129 G HA2 0.876 4.836 3.960 0.000 0.000 0.318 129 G HA3 0.876 4.836 3.960 0.000 0.000 0.318 129 G C -0.327 174.507 174.900 -0.109 0.000 1.210 129 G CA -0.160 44.906 45.100 -0.058 0.000 0.969 129 G HN 1.692 nan 8.290 nan 0.000 0.484 130 A N 0.677 123.406 122.820 -0.152 0.000 2.872 130 A HA 0.639 4.959 4.320 0.000 0.000 0.305 130 A C -0.222 177.179 177.584 -0.306 0.000 1.171 130 A CA -0.419 51.430 52.037 -0.313 0.000 0.782 130 A CB 0.673 19.436 19.000 -0.396 0.000 1.329 130 A HN 0.636 nan 8.150 nan 0.000 0.432 131 S N 0.924 116.466 115.700 -0.263 0.000 2.452 131 S HA 0.483 4.953 4.470 0.000 0.000 0.284 131 S C 0.101 174.561 174.600 -0.233 0.000 1.171 131 S CA -0.370 57.692 58.200 -0.229 0.000 1.064 131 S CB 1.163 64.264 63.200 -0.165 0.000 0.967 131 S HN 0.579 nan 8.310 nan 0.000 0.484 132 V N 4.857 124.618 119.914 -0.256 0.000 2.350 132 V HA 0.366 4.486 4.120 0.000 0.000 0.276 132 V C 0.004 176.087 176.094 -0.017 0.000 1.028 132 V CA -0.645 61.593 62.300 -0.103 0.000 0.860 132 V CB 1.099 32.863 31.823 -0.098 0.000 0.990 132 V HN 0.635 nan 8.190 nan 0.000 0.453 133 V N 3.927 123.914 119.914 0.122 0.000 2.532 133 V HA 0.478 4.598 4.120 0.000 0.000 0.295 133 V C -0.056 176.147 176.094 0.182 0.000 1.041 133 V CA -0.461 61.873 62.300 0.056 0.000 0.926 133 V CB 1.782 33.485 31.823 -0.200 0.000 0.992 133 V HN 0.987 nan 8.190 nan 0.000 0.457 134 c N 5.708 124.335 118.600 0.045 0.000 2.397 134 c HA 0.730 5.300 4.570 0.000 0.000 0.325 134 c C -0.942 173.049 174.090 -0.165 0.000 1.201 134 c CA -0.667 55.658 56.329 -0.006 0.000 1.377 134 c CB 0.026 42.508 42.510 -0.047 0.000 2.038 134 c HN 0.690 nan 8.230 nan 0.000 0.457 135 F N 5.811 125.869 119.950 0.181 0.000 2.436 135 F HA 0.710 5.237 4.527 -0.000 0.000 0.340 135 F C -0.126 175.718 175.800 0.074 0.000 1.113 135 F CA -0.861 57.214 58.000 0.125 0.000 1.022 135 F CB 1.461 40.563 39.000 0.170 0.000 1.128 135 F HN 0.264 nan 8.300 nan 0.000 0.466 136 L N 4.881 126.258 121.223 0.256 0.000 2.388 136 L HA 0.429 4.769 4.340 0.000 0.000 0.267 136 L C -0.646 176.426 176.870 0.336 0.000 0.995 136 L CA -0.419 54.511 54.840 0.150 0.000 0.864 136 L CB 0.657 42.678 42.059 -0.064 0.000 1.216 136 L HN 0.433 nan 8.230 nan 0.000 0.430 137 N N 1.803 120.674 118.700 0.285 0.000 2.430 137 N HA 0.367 5.107 4.740 0.000 0.000 0.298 137 N C -0.318 175.348 175.510 0.259 0.000 1.130 137 N CA -0.889 52.321 53.050 0.267 0.000 0.894 137 N CB 1.166 39.733 38.487 0.132 0.000 1.209 137 N HN 0.404 nan 8.380 nan 0.000 0.503 138 N N -0.246 118.541 118.700 0.146 0.000 2.642 138 N HA -0.217 4.523 4.740 0.000 0.000 0.269 138 N C -1.340 174.259 175.510 0.149 0.000 1.073 138 N CA 0.683 53.773 53.050 0.066 0.000 0.748 138 N CB -1.454 37.062 38.487 0.049 0.000 0.894 138 N HN 0.473 nan 8.380 nan 0.000 0.548 139 F N -1.675 118.325 119.950 0.084 0.000 2.598 139 F HA 0.862 5.390 4.527 0.000 0.000 0.327 139 F C -0.486 175.462 175.800 0.246 0.000 1.057 139 F CA -1.496 56.524 58.000 0.034 0.000 0.957 139 F CB 1.448 40.306 39.000 -0.237 0.000 1.278 139 F HN 0.032 nan 8.300 nan 0.000 0.484 140 Y N 2.048 122.559 120.300 0.352 0.000 2.474 140 Y HA 0.484 5.034 4.550 -0.000 0.000 0.326 140 Y C -3.020 173.217 175.900 0.562 0.000 1.160 140 Y CA -2.259 56.086 58.100 0.407 0.000 1.056 140 Y CB 2.316 40.900 38.460 0.206 0.000 1.330 140 Y HN 0.546 nan 8.280 nan 0.000 0.447 141 P HA 0.095 nan 4.420 nan 0.000 0.277 141 P C -0.086 177.274 177.300 0.100 0.000 1.276 141 P CA -0.080 62.652 63.100 -0.614 0.000 0.788 141 P CB 1.294 32.682 31.700 -0.521 0.000 1.114 142 K N -0.403 119.864 120.400 -0.222 0.000 2.211 142 K HA -0.065 4.255 4.320 0.000 0.000 0.203 142 K C 0.109 176.804 176.600 0.158 0.000 1.050 142 K CA 0.776 56.922 56.287 -0.235 0.000 0.945 142 K CB -0.288 31.585 32.500 -1.046 0.000 0.732 142 K HN 0.409 nan 8.250 nan 0.000 0.451 143 D N 1.584 122.002 120.400 0.030 0.000 2.451 143 D HA 0.007 4.647 4.640 0.000 0.000 0.254 143 D C -0.180 176.221 176.300 0.169 0.000 1.204 143 D CA 0.832 54.855 54.000 0.037 0.000 0.896 143 D CB 0.674 41.440 40.800 -0.058 0.000 1.136 143 D HN 0.246 nan 8.370 nan 0.000 0.499 144 I N 1.822 122.497 120.570 0.176 0.000 2.908 144 I HA 0.187 4.357 4.170 0.000 0.000 0.300 144 I C -1.688 174.488 176.117 0.098 0.000 1.385 144 I CA -0.791 60.589 61.300 0.133 0.000 1.004 144 I CB 2.578 40.566 38.000 -0.020 0.000 1.309 144 I HN 0.096 nan 8.210 nan 0.000 0.449 145 N N 4.820 123.539 118.700 0.032 0.000 2.354 145 N HA 0.612 5.353 4.740 0.000 0.000 0.287 145 N C -1.955 173.538 175.510 -0.029 0.000 1.016 145 N CA -0.417 52.650 53.050 0.027 0.000 0.871 145 N CB 2.251 40.746 38.487 0.014 0.000 1.299 145 N HN 0.388 nan 8.380 nan 0.000 0.482 146 V N 3.716 123.615 119.914 -0.025 0.000 2.495 146 V HA 0.642 4.762 4.120 0.000 0.000 0.298 146 V C -1.070 174.971 176.094 -0.089 0.000 1.031 146 V CA -0.587 61.646 62.300 -0.111 0.000 0.871 146 V CB 1.147 32.882 31.823 -0.148 0.000 0.988 146 V HN 0.841 nan 8.190 nan 0.000 0.432 147 K N 5.191 125.490 120.400 -0.167 0.000 2.375 147 K HA 0.571 4.891 4.320 0.000 0.000 0.249 147 K C -1.823 174.653 176.600 -0.206 0.000 0.942 147 K CA -0.785 55.449 56.287 -0.088 0.000 0.806 147 K CB 1.819 34.292 32.500 -0.045 0.000 1.227 147 K HN 0.580 nan 8.250 nan 0.000 0.430 148 W N 2.147 123.430 121.300 -0.029 0.000 2.520 148 W HA 0.454 5.115 4.660 0.000 0.000 0.323 148 W C -0.497 175.989 176.519 -0.055 0.000 1.062 148 W CA -0.523 56.803 57.345 -0.032 0.000 1.215 148 W CB 2.036 31.487 29.460 -0.016 0.000 1.340 148 W HN 0.377 nan 8.180 nan 0.000 0.516 149 K N 3.935 124.438 120.400 0.172 0.000 2.443 149 K HA 0.556 4.877 4.320 0.000 0.000 0.252 149 K C -1.095 175.471 176.600 -0.057 0.000 0.933 149 K CA -0.815 55.487 56.287 0.025 0.000 0.792 149 K CB 2.171 34.647 32.500 -0.040 0.000 1.185 149 K HN 0.351 nan 8.250 nan 0.000 0.425 150 I N 2.941 123.405 120.570 -0.177 0.000 2.382 150 I HA 0.111 4.281 4.170 0.000 0.000 0.285 150 I C -0.467 175.445 176.117 -0.342 0.000 1.007 150 I CA -0.416 60.627 61.300 -0.428 0.000 1.142 150 I CB 1.371 39.027 38.000 -0.575 0.000 1.289 150 I HN 0.679 nan 8.210 nan 0.000 0.453 151 D N 5.597 125.798 120.400 -0.332 0.000 2.708 151 D HA -0.196 4.444 4.640 0.000 0.000 0.236 151 D C 1.182 177.408 176.300 -0.124 0.000 1.146 151 D CA 1.522 55.410 54.000 -0.186 0.000 0.662 151 D CB -0.755 39.979 40.800 -0.109 0.000 1.059 151 D HN 1.152 nan 8.370 nan 0.000 0.428 152 G N -1.247 107.480 108.800 -0.121 0.000 2.234 152 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 152 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 152 G C 0.382 175.241 174.900 -0.068 0.000 0.987 152 G CA 0.595 45.646 45.100 -0.081 0.000 0.625 152 G HN 0.591 nan 8.290 nan 0.000 0.532 153 S N 0.625 116.277 115.700 -0.080 0.000 2.442 153 S HA 0.505 4.975 4.470 0.000 0.000 0.297 153 S C 0.062 174.633 174.600 -0.049 0.000 1.131 153 S CA -0.495 57.670 58.200 -0.059 0.000 1.092 153 S CB 2.060 65.225 63.200 -0.058 0.000 0.998 153 S HN 0.500 nan 8.310 nan 0.000 0.478 154 E N 1.721 121.908 120.200 -0.022 0.000 2.414 154 E HA 0.069 4.420 4.350 0.000 0.000 0.263 154 E C -0.043 176.565 176.600 0.014 0.000 1.000 154 E CA -0.094 56.311 56.400 0.008 0.000 0.914 154 E CB 0.466 30.174 29.700 0.013 0.000 0.948 154 E HN 0.392 nan 8.360 nan 0.000 0.444 155 R N 2.581 123.113 120.500 0.054 0.000 2.439 155 R HA 0.099 4.439 4.340 0.000 0.000 0.310 155 R C 0.251 176.595 176.300 0.073 0.000 0.955 155 R CA -0.133 55.989 56.100 0.037 0.000 0.853 155 R CB 0.864 31.171 30.300 0.011 0.000 1.171 155 R HN 0.679 nan 8.270 nan 0.000 0.449 156 Q N 2.193 122.019 119.800 0.042 0.000 2.402 156 Q HA 0.139 4.479 4.340 0.000 0.000 0.231 156 Q C 0.022 176.034 176.000 0.021 0.000 0.888 156 Q CA -0.221 55.612 55.803 0.051 0.000 0.938 156 Q CB 0.150 28.916 28.738 0.046 0.000 1.086 156 Q HN 0.498 nan 8.270 nan 0.000 0.543 157 N N 0.612 119.312 118.700 -0.000 0.000 2.514 157 N HA 0.208 4.948 4.740 0.000 0.000 0.277 157 N C 0.340 175.822 175.510 -0.046 0.000 1.126 157 N CA 1.287 54.329 53.050 -0.013 0.000 0.978 157 N CB 1.095 39.578 38.487 -0.007 0.000 1.106 157 N HN 0.484 nan 8.380 nan 0.000 0.461 158 G N 1.653 110.423 108.800 -0.051 0.000 2.175 158 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 158 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 158 G C -0.303 174.516 174.900 -0.136 0.000 0.982 158 G CA 0.175 45.223 45.100 -0.088 0.000 0.641 158 G HN 0.551 nan 8.290 nan 0.000 0.527 159 V N 1.383 121.234 119.914 -0.105 0.000 2.407 159 V HA 0.734 4.854 4.120 0.000 0.000 0.278 159 V C 0.002 176.079 176.094 -0.028 0.000 1.037 159 V CA -0.697 61.540 62.300 -0.105 0.000 0.900 159 V CB 1.600 33.411 31.823 -0.020 0.000 0.983 159 V HN 0.222 nan 8.190 nan 0.000 0.459 160 L N 5.545 126.746 121.223 -0.036 0.000 2.381 160 L HA 0.615 4.955 4.340 0.000 0.000 0.274 160 L C -0.183 176.678 176.870 -0.015 0.000 0.988 160 L CA -0.263 54.575 54.840 -0.004 0.000 0.824 160 L CB 1.936 43.985 42.059 -0.017 0.000 1.263 160 L HN 0.590 nan 8.230 nan 0.000 0.410 161 N N 1.375 120.067 118.700 -0.013 0.000 2.384 161 N HA 0.654 5.394 4.740 0.000 0.000 0.301 161 N C -1.070 174.344 175.510 -0.159 0.000 1.133 161 N CA -0.458 52.475 53.050 -0.195 0.000 0.853 161 N CB 2.287 40.542 38.487 -0.387 0.000 1.241 161 N HN 0.423 nan 8.380 nan 0.000 0.502 162 S N 0.466 115.964 115.700 -0.337 0.000 2.566 162 S HA 0.528 4.998 4.470 0.000 0.000 0.273 162 S C -1.833 172.716 174.600 -0.085 0.000 1.157 162 S CA -0.750 57.435 58.200 -0.026 0.000 0.938 162 S CB 0.615 63.844 63.200 0.048 0.000 1.087 162 S HN 0.424 nan 8.310 nan 0.000 0.474 163 W N 3.099 124.474 121.300 0.125 0.000 2.689 163 W HA 0.398 5.058 4.660 -0.000 0.000 0.340 163 W C 0.549 177.146 176.519 0.129 0.000 1.060 163 W CA -0.831 56.601 57.345 0.145 0.000 1.218 163 W CB 1.882 31.413 29.460 0.120 0.000 1.410 163 W HN 0.764 nan 8.180 nan 0.000 0.528 164 T N -1.353 113.416 114.554 0.359 0.000 2.847 164 T HA 0.203 4.553 4.350 0.000 0.000 0.279 164 T C 0.020 174.882 174.700 0.269 0.000 0.984 164 T CA -0.690 61.552 62.100 0.237 0.000 0.988 164 T CB 1.457 70.411 68.868 0.144 0.000 1.040 164 T HN 0.162 nan 8.240 nan 0.000 0.528 165 D N 0.707 121.209 120.400 0.170 0.000 2.360 165 D HA 0.093 4.733 4.640 0.000 0.000 0.242 165 D C 0.387 176.706 176.300 0.033 0.000 1.184 165 D CA -0.172 53.918 54.000 0.149 0.000 0.930 165 D CB 0.536 41.380 40.800 0.074 0.000 1.161 165 D HN 0.701 nan 8.370 nan 0.000 0.447 166 Q N 1.069 120.813 119.800 -0.094 0.000 2.263 166 Q HA -0.078 4.262 4.340 0.000 0.000 0.289 166 Q C -0.639 175.172 176.000 -0.316 0.000 1.061 166 Q CA -0.027 55.412 55.803 -0.606 0.000 0.927 166 Q CB 0.397 28.798 28.738 -0.561 0.000 1.154 166 Q HN 0.260 nan 8.270 nan 0.000 0.378 167 D N 1.747 121.955 120.400 -0.320 0.000 2.487 167 D HA -0.069 4.571 4.640 0.000 0.000 0.243 167 D C 0.813 177.014 176.300 -0.166 0.000 1.154 167 D CA 0.646 54.536 54.000 -0.183 0.000 0.876 167 D CB 0.780 41.484 40.800 -0.160 0.000 1.161 167 D HN 0.608 nan 8.370 nan 0.000 0.478 168 S N 2.596 118.233 115.700 -0.106 0.000 2.595 168 S HA -0.102 4.368 4.470 0.000 0.000 0.235 168 S C 1.367 175.913 174.600 -0.089 0.000 0.974 168 S CA 0.532 58.678 58.200 -0.089 0.000 0.942 168 S CB 0.117 63.294 63.200 -0.039 0.000 0.766 168 S HN 0.352 nan 8.310 nan 0.000 0.536 169 K N 1.877 122.219 120.400 -0.096 0.000 2.324 169 K HA 0.154 4.474 4.320 0.000 0.000 0.222 169 K C 0.935 177.474 176.600 -0.102 0.000 1.107 169 K CA 1.177 57.414 56.287 -0.083 0.000 0.873 169 K CB -0.204 32.259 32.500 -0.062 0.000 1.270 169 K HN 0.426 nan 8.250 nan 0.000 0.456 170 D N -0.460 119.874 120.400 -0.109 0.000 2.342 170 D HA 0.114 4.754 4.640 0.000 0.000 0.221 170 D C -0.448 175.754 176.300 -0.163 0.000 1.101 170 D CA 0.160 54.090 54.000 -0.116 0.000 0.837 170 D CB 0.194 40.943 40.800 -0.085 0.000 0.938 170 D HN 0.068 nan 8.370 nan 0.000 0.508 171 S N -1.006 114.570 115.700 -0.205 0.000 3.319 171 S HA -0.226 4.244 4.470 0.000 0.000 0.319 171 S C 0.755 175.180 174.600 -0.293 0.000 1.236 171 S CA 1.281 59.315 58.200 -0.277 0.000 0.964 171 S CB -2.432 60.586 63.200 -0.304 0.000 1.040 171 S HN 0.865 nan 8.310 nan 0.000 0.620 172 T N -1.524 112.880 114.554 -0.249 0.000 2.849 172 T HA 0.708 5.058 4.350 0.000 0.000 0.276 172 T C -0.265 174.164 174.700 -0.452 0.000 0.971 172 T CA -0.538 61.435 62.100 -0.211 0.000 0.949 172 T CB 0.861 69.670 68.868 -0.099 0.000 1.093 172 T HN 0.154 nan 8.240 nan 0.000 0.545 173 Y N -0.896 119.199 120.300 -0.341 0.000 2.562 173 Y HA 0.669 5.219 4.550 -0.000 0.000 0.343 173 Y C 0.445 175.937 175.900 -0.680 0.000 1.025 173 Y CA -0.805 57.003 58.100 -0.487 0.000 1.082 173 Y CB 2.705 40.782 38.460 -0.638 0.000 1.264 173 Y HN 0.795 nan 8.280 nan 0.000 0.478 174 S N 2.518 118.164 115.700 -0.090 0.000 2.595 174 S HA 0.780 5.250 4.470 0.000 0.000 0.281 174 S C -1.253 173.529 174.600 0.303 0.000 1.117 174 S CA -0.912 57.369 58.200 0.135 0.000 0.873 174 S CB 1.876 65.140 63.200 0.107 0.000 1.108 174 S HN 0.645 nan 8.310 nan 0.000 0.477 175 M N 0.979 120.795 119.600 0.360 0.000 2.520 175 M HA 0.739 5.219 4.480 0.000 0.000 0.283 175 M C -1.645 174.688 176.300 0.055 0.000 1.237 175 M CA -0.388 54.940 55.300 0.046 0.000 0.885 175 M CB 2.165 34.620 32.600 -0.242 0.000 1.727 175 M HN 0.515 nan 8.290 nan 0.000 0.468 176 S N 1.568 117.220 115.700 -0.080 0.000 2.519 176 S HA 0.671 5.141 4.470 0.000 0.000 0.309 176 S C -1.475 173.039 174.600 -0.143 0.000 1.100 176 S CA -0.452 57.739 58.200 -0.015 0.000 1.059 176 S CB 1.674 64.933 63.200 0.099 0.000 1.008 176 S HN 0.766 nan 8.310 nan 0.000 0.478 177 S N 3.357 119.010 115.700 -0.077 0.000 2.519 177 S HA 0.706 5.176 4.470 0.000 0.000 0.309 177 S C -0.994 173.707 174.600 0.169 0.000 1.100 177 S CA -0.360 57.876 58.200 0.059 0.000 1.059 177 S CB 1.083 64.389 63.200 0.177 0.000 1.008 177 S HN 0.727 nan 8.310 nan 0.000 0.478 178 T N 5.152 119.731 114.554 0.041 0.000 2.812 178 T HA 0.435 4.785 4.350 0.000 0.000 0.282 178 T C -1.039 173.468 174.700 -0.321 0.000 0.990 178 T CA -0.448 61.590 62.100 -0.104 0.000 0.960 178 T CB 1.134 69.932 68.868 -0.117 0.000 0.948 178 T HN 0.540 nan 8.240 nan 0.000 0.438 179 L N 3.986 124.803 121.223 -0.677 0.000 2.265 179 L HA 0.570 4.910 4.340 0.000 0.000 0.289 179 L C -0.278 176.329 176.870 -0.440 0.000 1.033 179 L CA 0.160 54.524 54.840 -0.793 0.000 0.814 179 L CB 0.782 41.973 42.059 -1.447 0.000 1.203 179 L HN 0.558 nan 8.230 nan 0.000 0.423 180 T N 6.838 121.226 114.554 -0.276 0.000 2.743 180 T HA 0.605 4.955 4.350 0.000 0.000 0.292 180 T C -0.052 174.574 174.700 -0.124 0.000 0.972 180 T CA -0.228 61.763 62.100 -0.182 0.000 0.967 180 T CB 0.476 69.267 68.868 -0.128 0.000 0.926 180 T HN 0.472 nan 8.240 nan 0.000 0.459 181 L N 2.173 123.338 121.223 -0.097 0.000 2.256 181 L HA 0.674 5.014 4.340 0.000 0.000 0.261 181 L C 0.899 177.766 176.870 -0.004 0.000 1.022 181 L CA -1.285 53.547 54.840 -0.014 0.000 0.828 181 L CB 1.987 44.092 42.059 0.077 0.000 1.374 181 L HN 0.593 nan 8.230 nan 0.000 0.436 182 T N -3.411 111.167 114.554 0.041 0.000 2.918 182 T HA 0.180 4.530 4.350 0.000 0.000 0.283 182 T C 0.730 175.481 174.700 0.086 0.000 1.001 182 T CA -0.700 61.423 62.100 0.037 0.000 1.041 182 T CB 1.707 70.599 68.868 0.039 0.000 1.028 182 T HN 0.683 nan 8.240 nan 0.000 0.511 183 K N 0.288 120.730 120.400 0.069 0.000 2.097 183 K HA -0.214 4.106 4.320 0.000 0.000 0.206 183 K C 1.652 178.342 176.600 0.149 0.000 1.049 183 K CA 1.751 58.114 56.287 0.125 0.000 0.933 183 K CB -0.369 32.177 32.500 0.076 0.000 0.717 183 K HN 0.734 nan 8.250 nan 0.000 0.442 184 D N 1.129 121.585 120.400 0.093 0.000 2.106 184 D HA -0.193 4.447 4.640 0.000 0.000 0.191 184 D C 1.578 177.930 176.300 0.087 0.000 0.997 184 D CA 1.570 55.612 54.000 0.070 0.000 0.834 184 D CB 0.013 40.840 40.800 0.046 0.000 0.956 184 D HN 0.359 nan 8.370 nan 0.000 0.448 185 E N -1.318 118.954 120.200 0.120 0.000 2.107 185 E HA -0.173 4.177 4.350 0.000 0.000 0.191 185 E C 2.075 178.843 176.600 0.279 0.000 0.982 185 E CA 0.417 56.916 56.400 0.165 0.000 0.809 185 E CB -0.266 29.538 29.700 0.173 0.000 0.756 185 E HN 0.422 nan 8.360 nan 0.000 0.459 186 Y N 2.317 122.715 120.300 0.163 0.000 2.224 186 Y HA -0.165 4.385 4.550 0.000 0.000 0.289 186 Y C 1.516 177.564 175.900 0.247 0.000 1.146 186 Y CA 1.487 59.719 58.100 0.219 0.000 1.182 186 Y CB 0.104 38.593 38.460 0.048 0.000 0.983 186 Y HN -0.058 nan 8.280 nan 0.000 0.524 187 E N 0.020 120.247 120.200 0.045 0.000 2.494 187 E HA -0.015 4.335 4.350 0.000 0.000 0.193 187 E C 1.156 177.706 176.600 -0.084 0.000 1.074 187 E CA 0.057 56.419 56.400 -0.063 0.000 0.867 187 E CB 0.012 29.734 29.700 0.036 0.000 0.924 187 E HN 0.515 nan 8.360 nan 0.000 0.502 188 R N 0.307 120.733 120.500 -0.124 0.000 2.468 188 R HA 0.164 4.504 4.340 0.000 0.000 0.280 188 R C 0.072 176.053 176.300 -0.532 0.000 0.963 188 R CA 0.074 55.998 56.100 -0.294 0.000 1.083 188 R CB 0.508 30.606 30.300 -0.336 0.000 1.200 188 R HN 0.113 nan 8.270 nan 0.000 0.541 189 H N -1.551 117.470 119.070 -0.082 0.000 2.946 189 H HA 0.160 4.716 4.556 0.000 0.000 0.365 189 H C -0.110 175.122 175.328 -0.161 0.000 1.197 189 H CA -0.710 55.242 56.048 -0.161 0.000 1.131 189 H CB 2.168 31.762 29.762 -0.279 0.000 1.849 189 H HN -0.138 nan 8.280 nan 0.000 0.555 190 N N 0.286 118.943 118.700 -0.071 0.000 2.607 190 N HA -0.081 4.659 4.740 0.000 0.000 0.207 190 N C 0.019 175.482 175.510 -0.077 0.000 1.040 190 N CA 0.552 53.575 53.050 -0.046 0.000 0.947 190 N CB 0.451 38.915 38.487 -0.038 0.000 1.293 190 N HN 0.469 nan 8.380 nan 0.000 0.446 191 S N -0.702 114.866 115.700 -0.221 0.000 2.508 191 S HA 0.452 4.922 4.470 0.000 0.000 0.284 191 S C -1.231 173.055 174.600 -0.522 0.000 1.192 191 S CA -0.618 57.435 58.200 -0.245 0.000 1.070 191 S CB 0.700 63.801 63.200 -0.165 0.000 1.004 191 S HN 0.217 nan 8.310 nan 0.000 0.493 192 Y N 0.865 120.903 120.300 -0.437 0.000 2.391 192 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 192 Y C 0.371 176.095 175.900 -0.294 0.000 0.965 192 Y CA -0.602 57.276 58.100 -0.370 0.000 1.067 192 Y CB 2.657 40.788 38.460 -0.548 0.000 1.199 192 Y HN 0.732 nan 8.280 nan 0.000 0.450 193 T N 2.189 116.757 114.554 0.023 0.000 2.886 193 T HA 0.331 4.681 4.350 0.000 0.000 0.292 193 T C -1.415 173.132 174.700 -0.255 0.000 1.012 193 T CA -0.570 61.482 62.100 -0.081 0.000 0.982 193 T CB 1.284 70.090 68.868 -0.103 0.000 1.018 193 T HN 0.731 nan 8.240 nan 0.000 0.451 194 c N 3.624 121.963 118.600 -0.436 0.000 2.281 194 c HA 0.643 5.213 4.570 0.000 0.000 0.323 194 c C -0.110 173.715 174.090 -0.442 0.000 1.270 194 c CA -0.434 55.415 56.329 -0.800 0.000 1.559 194 c CB -0.774 41.276 42.510 -0.767 0.000 2.239 194 c HN 1.010 nan 8.230 nan 0.000 0.488 195 E N 4.106 124.063 120.200 -0.405 0.000 2.185 195 E HA 0.664 5.014 4.350 0.000 0.000 0.261 195 E C -0.783 175.686 176.600 -0.217 0.000 0.879 195 E CA -0.251 56.005 56.400 -0.241 0.000 0.756 195 E CB 1.566 31.164 29.700 -0.169 0.000 1.152 195 E HN 0.886 nan 8.360 nan 0.000 0.416 196 A N 3.458 126.172 122.820 -0.176 0.000 2.330 196 A HA 0.596 4.916 4.320 0.000 0.000 0.327 196 A C -0.553 176.976 177.584 -0.093 0.000 1.155 196 A CA -0.524 51.421 52.037 -0.153 0.000 0.803 196 A CB 1.728 20.616 19.000 -0.187 0.000 1.208 196 A HN 0.535 nan 8.150 nan 0.000 0.477 197 T N 2.854 117.370 114.554 -0.064 0.000 2.809 197 T HA 0.480 4.830 4.350 0.000 0.000 0.284 197 T C -0.823 173.895 174.700 0.030 0.000 0.992 197 T CA -0.124 61.964 62.100 -0.020 0.000 0.957 197 T CB 0.268 69.121 68.868 -0.025 0.000 0.942 197 T HN 0.698 nan 8.240 nan 0.000 0.439 198 H N 2.274 121.299 119.070 -0.074 0.000 2.768 198 H HA 0.258 4.814 4.556 -0.000 0.000 0.371 198 H C 0.891 176.210 175.328 -0.014 0.000 1.151 198 H CA -0.812 55.200 56.048 -0.059 0.000 1.165 198 H CB 1.825 31.537 29.762 -0.083 0.000 1.722 198 H HN 0.610 nan 8.280 nan 0.000 0.543 199 K N 0.815 120.931 120.400 -0.473 0.000 2.286 199 K HA -0.156 4.164 4.320 0.000 0.000 0.203 199 K C 1.339 177.876 176.600 -0.105 0.000 1.045 199 K CA 2.252 58.380 56.287 -0.265 0.000 0.935 199 K CB -0.354 31.971 32.500 -0.292 0.000 0.737 199 K HN 0.544 nan 8.250 nan 0.000 0.460 200 T N -2.522 112.034 114.554 0.003 0.000 2.897 200 T HA -0.113 4.237 4.350 0.000 0.000 0.271 200 T C 0.879 175.628 174.700 0.082 0.000 1.084 200 T CA 0.814 62.995 62.100 0.134 0.000 1.123 200 T CB -0.201 68.841 68.868 0.291 0.000 0.865 200 T HN 0.288 nan 8.240 nan 0.000 0.496 201 S N -0.321 115.413 115.700 0.057 0.000 2.552 201 S HA 0.442 4.912 4.470 0.000 0.000 0.272 201 S C 0.657 175.265 174.600 0.015 0.000 1.150 201 S CA -0.120 58.100 58.200 0.034 0.000 0.849 201 S CB 1.452 64.676 63.200 0.040 0.000 1.113 201 S HN 0.361 nan 8.310 nan 0.000 0.458 202 T N 0.164 114.721 114.554 0.006 0.000 3.129 202 T HA 0.213 4.563 4.350 0.000 0.000 0.251 202 T C 0.637 175.335 174.700 -0.004 0.000 1.117 202 T CA 0.445 62.543 62.100 -0.003 0.000 1.034 202 T CB -0.533 68.333 68.868 -0.004 0.000 0.968 202 T HN 0.786 nan 8.240 nan 0.000 0.526 203 S N 1.882 117.582 115.700 0.000 0.000 2.422 203 S HA 0.586 5.056 4.470 0.000 0.000 0.308 203 S C -3.012 171.583 174.600 -0.009 0.000 1.097 203 S CA -1.656 56.541 58.200 -0.005 0.000 1.099 203 S CB 1.046 64.244 63.200 -0.003 0.000 0.976 203 S HN 0.039 nan 8.310 nan 0.000 0.471 204 P HA 0.206 nan 4.420 nan 0.000 0.267 204 P C -0.631 176.646 177.300 -0.039 0.000 1.200 204 P CA -0.198 62.882 63.100 -0.034 0.000 0.772 204 P CB 0.333 32.006 31.700 -0.045 0.000 0.855 205 I N 2.346 122.886 120.570 -0.051 0.000 2.342 205 I HA 0.199 4.369 4.170 0.000 0.000 0.291 205 I C -0.215 175.854 176.117 -0.080 0.000 1.010 205 I CA -0.505 60.762 61.300 -0.055 0.000 1.308 205 I CB 0.979 38.945 38.000 -0.058 0.000 1.400 205 I HN -0.028 nan 8.210 nan 0.000 0.488 206 V N 7.034 126.906 119.914 -0.070 0.000 2.487 206 V HA 0.466 4.586 4.120 0.000 0.000 0.298 206 V C -0.175 175.874 176.094 -0.075 0.000 1.028 206 V CA -0.806 61.443 62.300 -0.086 0.000 0.860 206 V CB 1.706 33.487 31.823 -0.071 0.000 0.991 206 V HN 0.541 nan 8.190 nan 0.000 0.427 207 K N 3.281 123.622 120.400 -0.097 0.000 2.426 207 K HA 0.795 5.115 4.320 0.000 0.000 0.254 207 K C -0.461 176.111 176.600 -0.047 0.000 0.936 207 K CA -0.273 55.977 56.287 -0.063 0.000 0.801 207 K CB 2.266 34.724 32.500 -0.071 0.000 1.139 207 K HN 0.934 nan 8.250 nan 0.000 0.424 208 S N 1.328 117.035 115.700 0.013 0.000 2.656 208 S HA 0.855 5.325 4.470 0.000 0.000 0.273 208 S C -1.009 173.689 174.600 0.163 0.000 1.168 208 S CA -0.871 57.343 58.200 0.024 0.000 0.817 208 S CB 1.443 64.615 63.200 -0.047 0.000 1.146 208 S HN 0.486 nan 8.310 nan 0.000 0.475 209 F N -1.163 118.842 119.950 0.092 0.000 2.713 209 F HA 0.754 5.281 4.527 0.000 0.000 0.311 209 F C -1.853 174.035 175.800 0.147 0.000 1.141 209 F CA -1.003 57.054 58.000 0.094 0.000 0.939 209 F CB 0.891 39.940 39.000 0.083 0.000 1.325 209 F HN 0.537 nan 8.300 nan 0.000 0.453 210 N N 1.774 120.683 118.700 0.347 0.000 2.342 210 N HA 0.386 5.126 4.740 0.000 0.000 0.293 210 N C -0.828 174.902 175.510 0.367 0.000 1.026 210 N CA -0.779 52.410 53.050 0.232 0.000 0.857 210 N CB 2.309 40.869 38.487 0.120 0.000 1.256 210 N HN 0.615 nan 8.380 nan 0.000 0.484 211 R N 1.470 122.172 120.500 0.336 0.000 2.678 211 R HA -0.072 4.268 4.340 0.000 0.000 0.264 211 R C 0.744 177.150 176.300 0.176 0.000 0.995 211 R CA 0.335 56.608 56.100 0.288 0.000 1.098 211 R CB 0.181 30.556 30.300 0.126 0.000 0.949 211 R HN 0.656 nan 8.270 nan 0.000 0.422 212 N N -0.322 118.472 118.700 0.157 0.000 2.633 212 N HA -0.319 4.421 4.740 0.000 0.000 0.228 212 N C 0.257 175.817 175.510 0.083 0.000 0.811 212 N CA 2.354 55.464 53.050 0.099 0.000 1.896 212 N CB -0.907 37.624 38.487 0.072 0.000 0.893 212 N HN 0.835 nan 8.380 nan 0.000 0.567 213 E N 1.295 121.553 120.200 0.097 0.000 2.602 213 E HA 0.594 4.944 4.350 0.000 0.000 0.255 213 E C 0.633 177.287 176.600 0.091 0.000 1.268 213 E CA -0.274 56.173 56.400 0.078 0.000 1.007 213 E CB 1.725 31.468 29.700 0.072 0.000 1.208 213 E HN 0.589 nan 8.360 nan 0.000 0.584 214 C N 0.000 119.344 119.300 0.073 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.059 59.018 0.068 0.000 1.963 214 C CB 0.000 27.762 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568