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 2zgz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDAVVTTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 5.513 126.724 121.223 -0.021 0.000 2.333 2 L HA 0.939 5.496 4.340 0.361 0.000 0.280 2 L C -1.708 175.073 176.870 -0.149 0.000 1.004 2 L CA -0.474 54.283 54.840 -0.138 0.000 0.820 2 L CB 1.942 43.916 42.059 -0.142 0.000 1.247 2 L HN 0.605 nan 8.230 nan 0.000 0.416 3 V N 5.272 125.012 119.914 -0.290 0.000 2.495 3 V HA 0.463 4.800 4.120 0.361 0.000 0.298 3 V C -0.556 175.333 176.094 -0.342 0.000 1.031 3 V CA -0.477 61.713 62.300 -0.184 0.000 0.871 3 V CB 1.514 33.198 31.823 -0.232 0.000 0.988 3 V HN 0.506 nan 8.190 nan 0.000 0.432 4 F N 4.825 124.843 119.950 0.114 0.000 2.411 4 F HA 0.620 5.363 4.527 0.360 0.000 0.350 4 F C 0.268 176.108 175.800 0.068 0.000 1.114 4 F CA -0.404 57.650 58.000 0.089 0.000 1.135 4 F CB 1.027 40.124 39.000 0.162 0.000 1.120 4 F HN 0.229 nan 8.300 nan 0.000 0.495 5 I N 2.912 123.552 120.570 0.118 0.000 2.439 5 I HA 0.196 4.582 4.170 0.361 0.000 0.285 5 I C -0.948 175.227 176.117 0.097 0.000 1.021 5 I CA -0.706 60.639 61.300 0.076 0.000 1.091 5 I CB 1.751 39.719 38.000 -0.053 0.000 1.242 5 I HN 0.392 nan 8.210 nan 0.000 0.439 6 D N 6.937 127.406 120.400 0.115 0.000 2.499 6 D HA 0.087 4.943 4.640 0.361 0.000 0.225 6 D C -0.504 175.857 176.300 0.103 0.000 1.124 6 D CA -0.450 53.609 54.000 0.097 0.000 0.938 6 D CB 0.580 41.426 40.800 0.077 0.000 1.014 6 D HN 0.408 nan 8.370 nan 0.000 0.517 7 D N 2.149 122.632 120.400 0.139 0.000 2.470 7 D HA 0.284 5.141 4.640 0.361 0.000 0.226 7 D C 0.731 177.208 176.300 0.295 0.000 1.196 7 D CA -0.644 53.490 54.000 0.225 0.000 0.979 7 D CB 0.420 41.365 40.800 0.242 0.000 1.059 7 D HN 0.282 nan 8.370 nan 0.000 0.515 8 G N 0.269 109.165 108.800 0.160 0.000 2.562 8 G HA2 0.291 4.468 3.960 0.361 0.000 0.275 8 G HA3 0.291 4.468 3.960 0.361 0.000 0.275 8 G C 1.007 175.806 174.900 -0.168 0.000 1.196 8 G CA -0.433 44.698 45.100 0.051 0.000 0.908 8 G HN 0.353 nan 8.290 nan 0.000 0.524 9 S N -1.055 114.414 115.700 -0.386 0.000 2.561 9 S HA -0.017 4.669 4.470 0.361 0.000 0.225 9 S C 1.585 175.791 174.600 -0.656 0.000 0.977 9 S CA 1.371 58.995 58.200 -0.960 0.000 0.926 9 S CB 0.077 62.878 63.200 -0.664 0.000 0.769 9 S HN 0.437 nan 8.310 nan 0.000 0.533 10 T N 1.744 116.088 114.554 -0.349 0.000 3.053 10 T HA 0.282 4.849 4.350 0.361 0.000 0.236 10 T C 0.284 174.892 174.700 -0.154 0.000 0.996 10 T CA 0.137 62.096 62.100 -0.234 0.000 1.185 10 T CB -0.083 68.685 68.868 -0.167 0.000 0.892 10 T HN 0.322 nan 8.240 nan 0.000 0.432 11 N N 0.903 119.536 118.700 -0.112 0.000 2.229 11 N HA 0.438 5.395 4.740 0.361 0.000 0.298 11 N C -1.462 174.042 175.510 -0.009 0.000 1.114 11 N CA -0.573 52.447 53.050 -0.049 0.000 0.776 11 N CB 1.820 40.260 38.487 -0.079 0.000 1.501 11 N HN 0.063 nan 8.380 nan 0.000 0.474 12 I N 1.641 122.240 120.570 0.048 0.000 2.331 12 I HA 0.274 4.660 4.170 0.361 0.000 0.292 12 I C 0.227 176.356 176.117 0.021 0.000 0.998 12 I CA -0.426 60.923 61.300 0.082 0.000 1.267 12 I CB 0.507 38.587 38.000 0.133 0.000 1.386 12 I HN 0.176 nan 8.210 nan 0.000 0.476 13 K N 6.449 126.872 120.400 0.037 0.000 2.182 13 K HA 0.744 5.280 4.320 0.361 0.000 0.262 13 K C -0.836 175.875 176.600 0.185 0.000 0.957 13 K CA -0.293 56.039 56.287 0.075 0.000 0.842 13 K CB 1.972 34.465 32.500 -0.011 0.000 1.099 13 K HN 0.422 nan 8.250 nan 0.000 0.438 14 L N 1.860 123.263 121.223 0.300 0.000 2.370 14 L HA 0.570 5.127 4.340 0.361 0.000 0.266 14 L C -0.838 176.296 176.870 0.440 0.000 1.002 14 L CA -0.942 54.109 54.840 0.352 0.000 0.818 14 L CB 2.277 44.550 42.059 0.356 0.000 1.325 14 L HN 0.555 nan 8.230 nan 0.000 0.418 15 Q N 2.152 122.222 119.800 0.450 0.000 2.309 15 Q HA 0.555 5.111 4.340 0.361 0.000 0.273 15 Q C -2.123 174.154 176.000 0.462 0.000 1.040 15 Q CA -0.662 55.283 55.803 0.238 0.000 0.834 15 Q CB 2.598 31.322 28.738 -0.023 0.000 1.345 15 Q HN 0.576 nan 8.270 nan 0.000 0.414 16 W N 1.620 122.900 121.300 -0.033 0.000 3.059 16 W HA 0.472 5.347 4.660 0.358 0.000 0.329 16 W C -2.239 174.299 176.519 0.031 0.000 1.246 16 W CA -0.742 56.676 57.345 0.122 0.000 1.190 16 W CB 0.961 30.488 29.460 0.111 0.000 1.423 16 W HN 0.669 nan 8.180 nan 0.000 0.571 17 Q N 1.845 121.777 119.800 0.220 0.000 2.337 17 Q HA 0.409 4.965 4.340 0.361 0.000 0.266 17 Q C -0.533 175.580 176.000 0.189 0.000 1.023 17 Q CA -0.505 55.336 55.803 0.063 0.000 0.829 17 Q CB 2.134 31.007 28.738 0.225 0.000 1.306 17 Q HN 0.587 nan 8.270 nan 0.000 0.449 18 E N 1.084 121.337 120.200 0.089 0.000 2.254 18 E HA 0.218 4.784 4.350 0.361 0.000 0.261 18 E C 0.485 177.145 176.600 0.101 0.000 1.051 18 E CA -0.415 56.082 56.400 0.161 0.000 0.902 18 E CB 1.229 31.021 29.700 0.153 0.000 1.168 18 E HN 0.658 nan 8.360 nan 0.000 0.423 19 S N 1.517 117.275 115.700 0.097 0.000 2.380 19 S HA -0.187 4.500 4.470 0.361 0.000 0.229 19 S C 1.259 175.886 174.600 0.045 0.000 1.043 19 S CA 1.769 60.009 58.200 0.067 0.000 1.038 19 S CB -0.321 62.914 63.200 0.058 0.000 0.872 19 S HN 0.675 nan 8.310 nan 0.000 0.456 20 D N 0.693 121.116 120.400 0.038 0.000 2.358 20 D HA 0.089 4.945 4.640 0.361 0.000 0.241 20 D C 1.177 177.484 176.300 0.011 0.000 1.094 20 D CA 0.764 54.776 54.000 0.021 0.000 0.907 20 D CB -0.821 39.988 40.800 0.015 0.000 0.893 20 D HN 0.472 nan 8.370 nan 0.000 0.528 21 G N 0.089 108.900 108.800 0.018 0.000 2.155 21 G HA2 -0.285 3.891 3.960 0.361 0.000 0.257 21 G HA3 -0.285 3.891 3.960 0.361 0.000 0.257 21 G C 0.346 175.235 174.900 -0.018 0.000 0.983 21 G CA 0.568 45.675 45.100 0.012 0.000 0.676 21 G HN 0.652 nan 8.290 nan 0.000 0.528 22 T N 0.471 115.000 114.554 -0.042 0.000 2.817 22 T HA 0.605 5.171 4.350 0.361 0.000 0.293 22 T C 0.606 175.192 174.700 -0.190 0.000 0.964 22 T CA -0.563 61.475 62.100 -0.102 0.000 1.085 22 T CB 0.263 69.072 68.868 -0.098 0.000 0.921 22 T HN 0.342 nan 8.240 nan 0.000 0.502 23 I N 6.139 126.559 120.570 -0.250 0.000 2.315 23 I HA 0.378 4.765 4.170 0.361 0.000 0.291 23 I C 0.424 176.197 176.117 -0.574 0.000 1.006 23 I CA -0.773 60.276 61.300 -0.418 0.000 1.265 23 I CB 0.965 38.732 38.000 -0.389 0.000 1.387 23 I HN 0.366 nan 8.210 nan 0.000 0.475 24 K N 6.689 126.530 120.400 -0.932 0.000 2.164 24 K HA 0.542 5.078 4.320 0.361 0.000 0.258 24 K C -0.858 175.163 176.600 -0.964 0.000 0.951 24 K CA -0.763 54.891 56.287 -1.055 0.000 0.844 24 K CB 2.207 33.755 32.500 -1.585 0.000 1.099 24 K HN 0.546 nan 8.250 nan 0.000 0.435 25 Q N 1.557 121.013 119.800 -0.574 0.000 2.330 25 Q HA 0.252 4.809 4.340 0.361 0.000 0.269 25 Q C -1.280 174.731 176.000 0.018 0.000 1.022 25 Q CA -0.679 54.907 55.803 -0.363 0.000 0.796 25 Q CB 1.852 30.101 28.738 -0.815 0.000 1.271 25 Q HN 0.493 nan 8.270 nan 0.000 0.450 26 H N 2.024 121.237 119.070 0.240 0.000 2.690 26 H HA 0.655 5.427 4.556 0.360 0.000 0.368 26 H C -1.807 173.726 175.328 0.341 0.000 1.150 26 H CA -0.736 55.500 56.048 0.314 0.000 1.174 26 H CB 1.221 31.219 29.762 0.392 0.000 1.684 26 H HN 0.639 nan 8.280 nan 0.000 0.538 27 I N 3.120 123.510 120.570 -0.299 0.000 2.533 27 I HA 0.421 4.807 4.170 0.361 0.000 0.290 27 I C -1.190 174.650 176.117 -0.462 0.000 1.056 27 I CA -0.295 60.852 61.300 -0.255 0.000 1.057 27 I CB 1.401 39.365 38.000 -0.059 0.000 1.240 27 I HN 0.567 nan 8.210 nan 0.000 0.423 28 S N 8.629 124.185 115.700 -0.240 0.000 2.619 28 S HA 0.615 5.301 4.470 0.361 0.000 0.280 28 S C -2.814 171.848 174.600 0.103 0.000 1.150 28 S CA -1.355 56.807 58.200 -0.063 0.000 0.978 28 S CB 1.827 65.021 63.200 -0.011 0.000 1.041 28 S HN 0.397 nan 8.310 nan 0.000 0.485 29 P HA 0.177 nan 4.420 nan 0.000 0.272 29 P C -0.937 176.506 177.300 0.239 0.000 1.230 29 P CA -0.405 62.788 63.100 0.156 0.000 0.788 29 P CB 0.293 32.076 31.700 0.140 0.000 0.949 30 N N 1.015 119.800 118.700 0.142 0.000 2.801 30 N HA 0.184 5.141 4.740 0.361 0.000 0.235 30 N C -1.089 174.470 175.510 0.082 0.000 1.069 30 N CA -0.408 52.808 53.050 0.277 0.000 0.946 30 N CB -0.587 37.904 38.487 0.007 0.000 1.212 30 N HN 0.268 nan 8.380 nan 0.000 0.509 31 S N 2.040 117.631 115.700 -0.181 0.000 2.496 31 S HA 0.527 5.213 4.470 0.361 0.000 0.221 31 S C -1.043 173.050 174.600 -0.846 0.000 1.260 31 S CA -0.791 57.158 58.200 -0.417 0.000 1.181 31 S CB -0.662 62.238 63.200 -0.499 0.000 1.136 31 S HN 0.171 nan 8.310 nan 0.000 0.467 32 F N 1.621 121.515 119.950 -0.094 0.000 2.593 32 F HA 0.717 5.463 4.527 0.364 0.000 0.320 32 F C 0.057 175.894 175.800 0.060 0.000 1.060 32 F CA -0.900 57.095 58.000 -0.009 0.000 0.940 32 F CB 2.114 41.174 39.000 0.100 0.000 1.268 32 F HN 0.571 nan 8.300 nan 0.000 0.475 33 K N 0.290 120.857 120.400 0.278 0.000 2.267 33 K HA 0.641 5.178 4.320 0.361 0.000 0.246 33 K C -0.620 176.150 176.600 0.283 0.000 0.954 33 K CA -1.002 55.411 56.287 0.210 0.000 0.824 33 K CB 1.936 34.500 32.500 0.107 0.000 1.167 33 K HN 0.620 nan 8.250 nan 0.000 0.431 34 R N 1.511 122.117 120.500 0.177 0.000 4.464 34 R HA 0.127 4.684 4.340 0.361 0.000 0.229 34 R C -0.703 175.537 176.300 -0.100 0.000 1.916 34 R CA 0.200 56.310 56.100 0.017 0.000 1.601 34 R CB -0.199 30.087 30.300 -0.022 0.000 1.315 34 R HN 0.620 nan 8.270 nan 0.000 0.725 35 E N -0.608 119.597 120.200 0.008 0.000 2.388 35 E HA 0.133 4.700 4.350 0.361 0.000 0.280 35 E C -1.057 175.651 176.600 0.180 0.000 1.019 35 E CA -0.842 55.540 56.400 -0.030 0.000 0.806 35 E CB 1.123 30.812 29.700 -0.018 0.000 1.246 35 E HN -0.005 nan 8.360 nan 0.000 0.443 36 W N 0.975 122.292 121.300 0.028 0.000 2.150 36 W HA 0.457 5.333 4.660 0.360 0.000 0.341 36 W C 0.461 176.994 176.519 0.023 0.000 1.276 36 W CA -0.581 56.790 57.345 0.043 0.000 1.238 36 W CB 0.289 29.756 29.460 0.012 0.000 1.128 36 W HN 0.496 nan 8.180 nan 0.000 0.581 37 A N 1.675 124.642 122.820 0.245 0.000 2.304 37 A HA 0.651 5.187 4.320 0.361 0.000 0.301 37 A C -0.950 176.645 177.584 0.018 0.000 1.132 37 A CA -0.625 51.479 52.037 0.111 0.000 0.819 37 A CB 0.772 19.834 19.000 0.104 0.000 1.094 37 A HN 0.339 nan 8.150 nan 0.000 0.492 38 V N 1.888 121.764 119.914 -0.064 0.000 2.370 38 V HA 0.515 4.851 4.120 0.361 0.000 0.283 38 V C 0.348 176.233 176.094 -0.349 0.000 1.023 38 V CA -0.220 61.933 62.300 -0.244 0.000 0.857 38 V CB 1.244 32.873 31.823 -0.323 0.000 0.985 38 V HN 0.866 nan 8.190 nan 0.000 0.443 39 S N 4.215 119.693 115.700 -0.370 0.000 2.530 39 S HA 0.566 5.253 4.470 0.361 0.000 0.322 39 S C 0.133 174.550 174.600 -0.306 0.000 1.085 39 S CA -0.502 57.536 58.200 -0.269 0.000 1.096 39 S CB 0.507 63.627 63.200 -0.133 0.000 0.988 39 S HN 0.520 nan 8.310 nan 0.000 0.466 40 F N 2.989 122.945 119.950 0.010 0.000 2.776 40 F HA 0.329 5.072 4.527 0.361 0.000 0.300 40 F C 1.668 177.469 175.800 0.001 0.000 1.116 40 F CA -0.037 57.967 58.000 0.006 0.000 1.375 40 F CB 0.542 39.549 39.000 0.012 0.000 1.109 40 F HN 0.680 nan 8.300 nan 0.000 0.585 41 G N -0.657 108.222 108.800 0.130 0.000 3.122 41 G HA2 0.120 4.297 3.960 0.361 0.000 0.180 41 G HA3 0.120 4.297 3.960 0.361 0.000 0.180 41 G C 0.066 174.984 174.900 0.030 0.000 1.279 41 G CA -0.251 44.897 45.100 0.081 0.000 0.987 41 G HN -0.071 nan 8.290 nan 0.000 0.589 42 D N -0.425 119.987 120.400 0.020 0.000 2.333 42 D HA 0.028 4.884 4.640 0.361 0.000 0.208 42 D C 0.783 177.076 176.300 -0.012 0.000 0.984 42 D CA 0.242 54.241 54.000 -0.002 0.000 0.873 42 D CB 0.326 41.128 40.800 0.003 0.000 0.935 42 D HN 0.112 nan 8.370 nan 0.000 0.521 43 K N 2.564 122.966 120.400 0.004 0.000 2.473 43 K HA -0.100 4.436 4.320 0.361 0.000 0.277 43 K C 0.070 176.654 176.600 -0.026 0.000 1.052 43 K CA 0.151 56.444 56.287 0.010 0.000 1.114 43 K CB 0.258 32.778 32.500 0.033 0.000 0.869 43 K HN -0.171 nan 8.250 nan 0.000 0.481 44 K N 3.794 124.170 120.400 -0.039 0.000 2.322 44 K HA 0.214 4.750 4.320 0.361 0.000 0.283 44 K C -0.692 175.834 176.600 -0.124 0.000 1.042 44 K CA -0.603 55.597 56.287 -0.146 0.000 0.958 44 K CB 0.477 32.855 32.500 -0.202 0.000 0.984 44 K HN 0.468 nan 8.250 nan 0.000 0.473 45 V N 1.089 120.864 119.914 -0.232 0.000 2.914 45 V HA 0.609 4.946 4.120 0.361 0.000 0.314 45 V C -1.129 174.791 176.094 -0.290 0.000 1.084 45 V CA -1.054 61.202 62.300 -0.073 0.000 0.963 45 V CB 1.319 33.124 31.823 -0.030 0.000 1.025 45 V HN 0.576 nan 8.190 nan 0.000 0.432 46 F N 2.689 122.663 119.950 0.040 0.000 2.366 46 F HA 0.578 5.322 4.527 0.361 0.000 0.366 46 F C 0.287 175.944 175.800 -0.240 0.000 1.096 46 F CA -0.649 57.282 58.000 -0.116 0.000 1.060 46 F CB 1.200 40.304 39.000 0.174 0.000 1.282 46 F HN 0.486 nan 8.300 nan 0.000 0.450 47 N N 3.803 122.292 118.700 -0.352 0.000 2.424 47 N HA 0.330 5.286 4.740 0.361 0.000 0.271 47 N C -1.122 174.149 175.510 -0.399 0.000 0.985 47 N CA -0.483 52.348 53.050 -0.365 0.000 0.921 47 N CB 1.464 39.400 38.487 -0.918 0.000 1.149 47 N HN 0.405 nan 8.380 nan 0.000 0.492 48 Y N -0.231 120.268 120.300 0.333 0.000 2.587 48 Y HA 0.516 5.281 4.550 0.359 0.000 0.337 48 Y C 0.562 176.803 175.900 0.568 0.000 1.065 48 Y CA -0.744 57.575 58.100 0.364 0.000 1.126 48 Y CB 1.777 40.433 38.460 0.327 0.000 1.279 48 Y HN 0.178 nan 8.280 nan 0.000 0.489 49 T N 2.982 117.881 114.554 0.575 0.000 2.881 49 T HA 0.564 5.131 4.350 0.361 0.000 0.291 49 T C -1.724 173.168 174.700 0.320 0.000 0.990 49 T CA -0.454 61.914 62.100 0.446 0.000 0.976 49 T CB 0.973 70.068 68.868 0.379 0.000 0.970 49 T HN 0.432 nan 8.240 nan 0.000 0.438 50 L N 3.967 125.385 121.223 0.325 0.000 2.476 50 L HA 0.596 5.153 4.340 0.361 0.000 0.269 50 L C 0.193 177.179 176.870 0.194 0.000 0.965 50 L CA -0.041 54.929 54.840 0.216 0.000 0.845 50 L CB 1.486 43.635 42.059 0.150 0.000 1.259 50 L HN 0.705 nan 8.230 nan 0.000 0.403 51 N N 3.819 122.582 118.700 0.105 0.000 2.754 51 N HA -0.200 4.756 4.740 0.361 0.000 0.248 51 N C 0.901 176.449 175.510 0.063 0.000 1.093 51 N CA 1.513 54.606 53.050 0.073 0.000 0.699 51 N CB -0.693 37.836 38.487 0.070 0.000 1.016 51 N HN 1.402 nan 8.380 nan 0.000 0.552 52 G N -1.332 107.504 108.800 0.060 0.000 2.245 52 G HA2 -0.332 3.844 3.960 0.361 0.000 0.264 52 G HA3 -0.332 3.844 3.960 0.361 0.000 0.264 52 G C -0.073 174.809 174.900 -0.030 0.000 0.985 52 G CA 0.951 46.062 45.100 0.019 0.000 0.625 52 G HN 0.571 nan 8.290 nan 0.000 0.536 53 E N 0.886 121.075 120.200 -0.018 0.000 2.318 53 E HA 0.467 5.034 4.350 0.361 0.000 0.265 53 E C 0.463 176.878 176.600 -0.309 0.000 1.069 53 E CA -0.238 56.038 56.400 -0.207 0.000 0.893 53 E CB 0.633 30.184 29.700 -0.249 0.000 1.076 53 E HN 0.617 nan 8.360 nan 0.000 0.414 54 Q N 1.306 120.771 119.800 -0.558 0.000 2.256 54 Q HA 0.473 5.030 4.340 0.361 0.000 0.257 54 Q C -0.983 174.714 176.000 -0.506 0.000 0.936 54 Q CA -0.465 55.056 55.803 -0.469 0.000 0.903 54 Q CB 1.212 29.406 28.738 -0.906 0.000 1.263 54 Q HN 0.410 nan 8.270 nan 0.000 0.440 55 Y N -0.350 120.160 120.300 0.350 0.000 2.588 55 Y HA 0.472 5.238 4.550 0.361 0.000 0.343 55 Y C -0.267 176.003 175.900 0.617 0.000 1.065 55 Y CA -0.787 57.550 58.100 0.395 0.000 1.038 55 Y CB 2.472 41.110 38.460 0.298 0.000 1.297 55 Y HN 0.685 nan 8.280 nan 0.000 0.467 56 S N 0.937 117.077 115.700 0.733 0.000 2.537 56 S HA 0.578 5.265 4.470 0.361 0.000 0.270 56 S C -1.434 173.519 174.600 0.588 0.000 1.142 56 S CA -0.880 57.717 58.200 0.661 0.000 0.870 56 S CB 1.262 64.731 63.200 0.447 0.000 1.112 56 S HN 0.584 nan 8.310 nan 0.000 0.466 57 F N 2.463 122.635 119.950 0.369 0.000 2.538 57 F HA 0.491 5.231 4.527 0.355 0.000 0.371 57 F C 0.020 175.750 175.800 -0.115 0.000 1.087 57 F CA 0.482 58.350 58.000 -0.220 0.000 1.250 57 F CB 0.576 39.289 39.000 -0.478 0.000 1.110 57 F HN 0.788 nan 8.300 nan 0.000 0.570 58 D N 8.445 128.212 120.400 -1.056 0.000 2.469 58 D HA 0.307 5.163 4.640 0.361 0.000 0.251 58 D C -2.020 173.812 176.300 -0.780 0.000 1.173 58 D CA -2.402 51.228 54.000 -0.615 0.000 0.882 58 D CB 1.728 42.354 40.800 -0.291 0.000 1.129 58 D HN 0.233 nan 8.370 nan 0.000 0.549 59 P HA -0.019 nan 4.420 nan 0.000 0.230 59 P C 0.904 178.148 177.300 -0.093 0.000 1.158 59 P CA 0.657 63.657 63.100 -0.167 0.000 0.769 59 P CB -0.009 31.768 31.700 0.128 0.000 0.807 60 I N -3.644 116.855 120.570 -0.119 0.000 3.426 60 I HA 0.293 4.680 4.170 0.361 0.000 0.329 60 I C 0.005 176.067 176.117 -0.093 0.000 1.553 60 I CA -0.886 60.371 61.300 -0.071 0.000 1.019 60 I CB 0.144 38.132 38.000 -0.020 0.000 1.376 60 I HN -0.250 nan 8.210 nan 0.000 0.525 61 S N 1.290 116.900 115.700 -0.150 0.000 2.560 61 S HA 0.356 5.043 4.470 0.361 0.000 0.284 61 S C -2.413 172.134 174.600 -0.087 0.000 1.327 61 S CA -0.740 57.386 58.200 -0.122 0.000 1.055 61 S CB -0.146 62.954 63.200 -0.167 0.000 0.868 61 S HN 0.179 nan 8.310 nan 0.000 0.506 62 P HA 0.181 nan 4.420 nan 0.000 0.271 62 P C -0.198 177.071 177.300 -0.052 0.000 1.216 62 P CA -0.256 62.818 63.100 -0.044 0.000 0.776 62 P CB 0.338 32.023 31.700 -0.024 0.000 0.881 63 D N 1.515 121.882 120.400 -0.056 0.000 2.332 63 D HA 0.051 4.908 4.640 0.361 0.000 0.244 63 D C 1.147 177.419 176.300 -0.047 0.000 1.136 63 D CA 0.296 54.258 54.000 -0.063 0.000 0.884 63 D CB -0.252 40.508 40.800 -0.066 0.000 0.906 63 D HN 0.336 nan 8.370 nan 0.000 0.520 64 A N 0.007 122.807 122.820 -0.033 0.000 2.297 64 A HA 0.115 4.651 4.320 0.361 0.000 0.279 64 A C 1.177 178.750 177.584 -0.018 0.000 1.219 64 A CA -0.121 51.904 52.037 -0.020 0.000 0.827 64 A CB 0.229 19.224 19.000 -0.008 0.000 1.129 64 A HN 0.257 nan 8.150 nan 0.000 0.511 65 V N -2.134 117.776 119.914 -0.006 0.000 5.691 65 V HA -0.217 4.119 4.120 0.361 0.000 0.288 65 V C 0.886 176.973 176.094 -0.013 0.000 0.615 65 V CA 0.987 63.287 62.300 0.001 0.000 0.619 65 V CB -2.628 29.205 31.823 0.016 0.000 0.296 65 V HN 1.659 nan 8.190 nan 0.000 0.834 66 V N -0.748 119.156 119.914 -0.017 0.000 3.351 66 V HA 0.220 4.557 4.120 0.361 0.000 0.364 66 V C 1.294 177.381 176.094 -0.013 0.000 1.219 66 V CA 0.803 63.088 62.300 -0.025 0.000 1.382 66 V CB -0.681 31.126 31.823 -0.025 0.000 1.203 66 V HN 0.870 nan 8.190 nan 0.000 0.448 67 T N -2.470 112.083 114.554 -0.002 0.000 3.405 67 T HA 0.219 4.785 4.350 0.361 0.000 0.282 67 T C 0.755 175.466 174.700 0.017 0.000 1.198 67 T CA 0.538 62.644 62.100 0.010 0.000 0.959 67 T CB 0.253 69.132 68.868 0.019 0.000 2.368 67 T HN 0.378 nan 8.240 nan 0.000 0.519 68 T N 1.154 115.729 114.554 0.034 0.000 2.754 68 T HA 0.163 4.730 4.350 0.361 0.000 0.282 68 T C 0.509 175.251 174.700 0.071 0.000 0.923 68 T CA -0.011 62.119 62.100 0.051 0.000 1.164 68 T CB -1.452 67.452 68.868 0.060 0.000 0.873 68 T HN 0.539 nan 8.240 nan 0.000 0.537 69 N N 4.014 122.750 118.700 0.060 0.000 2.236 69 N HA 0.220 5.177 4.740 0.361 0.000 0.196 69 N C 1.467 177.069 175.510 0.153 0.000 1.114 69 N CA -0.097 53.000 53.050 0.079 0.000 0.859 69 N CB 0.372 38.833 38.487 -0.044 0.000 0.982 69 N HN 0.591 nan 8.380 nan 0.000 0.493 70 I N 0.944 121.590 120.570 0.127 0.000 2.286 70 I HA -0.126 4.260 4.170 0.361 0.000 0.245 70 I C 2.425 178.638 176.117 0.160 0.000 1.104 70 I CA 0.660 62.038 61.300 0.130 0.000 1.397 70 I CB -0.136 37.935 38.000 0.118 0.000 1.072 70 I HN 0.114 nan 8.210 nan 0.000 0.417 71 A N -0.063 122.868 122.820 0.184 0.000 2.070 71 A HA -0.256 4.280 4.320 0.361 0.000 0.220 71 A C 2.042 179.725 177.584 0.164 0.000 1.159 71 A CA 0.951 53.117 52.037 0.216 0.000 0.656 71 A CB -1.121 17.972 19.000 0.154 0.000 0.800 71 A HN 0.688 nan 8.150 nan 0.000 0.453 72 W N 0.854 122.140 121.300 -0.023 0.000 2.350 72 W HA -0.219 4.660 4.660 0.364 0.000 0.289 72 W C 1.968 178.390 176.519 -0.163 0.000 1.215 72 W CA 1.895 59.197 57.345 -0.072 0.000 1.236 72 W CB -0.002 29.420 29.460 -0.063 0.000 1.130 72 W HN 0.348 nan 8.180 nan 0.000 0.541 73 Q N -0.758 118.913 119.800 -0.215 0.000 2.234 73 Q HA -0.209 4.347 4.340 0.361 0.000 0.206 73 Q C 0.961 176.453 176.000 -0.847 0.000 0.980 73 Q CA 1.589 57.026 55.803 -0.611 0.000 0.869 73 Q CB -0.756 27.554 28.738 -0.713 0.000 0.912 73 Q HN 0.583 nan 8.270 nan 0.000 0.436 74 Y N -0.475 119.650 120.300 -0.291 0.000 2.636 74 Y HA 0.195 4.963 4.550 0.362 0.000 0.260 74 Y C 0.974 176.676 175.900 -0.331 0.000 1.177 74 Y CA -0.514 57.406 58.100 -0.299 0.000 1.209 74 Y CB 0.197 38.551 38.460 -0.176 0.000 1.166 74 Y HN -0.083 nan 8.280 nan 0.000 0.531 75 S N -1.134 114.358 115.700 -0.346 0.000 2.669 75 S HA 0.141 4.828 4.470 0.361 0.000 0.270 75 S C 0.654 175.008 174.600 -0.410 0.000 1.225 75 S CA -0.515 57.494 58.200 -0.320 0.000 0.991 75 S CB 1.246 64.255 63.200 -0.319 0.000 0.987 75 S HN 0.132 nan 8.310 nan 0.000 0.552 76 D N 0.624 120.843 120.400 -0.302 0.000 2.117 76 D HA -0.062 4.795 4.640 0.361 0.000 0.198 76 D C 2.005 177.963 176.300 -0.570 0.000 0.982 76 D CA 1.015 54.807 54.000 -0.348 0.000 0.828 76 D CB -0.663 40.022 40.800 -0.193 0.000 0.967 76 D HN 0.367 nan 8.370 nan 0.000 0.464 77 V N 1.722 121.281 119.914 -0.591 0.000 2.392 77 V HA -0.245 4.091 4.120 0.361 0.000 0.249 77 V C 2.238 177.985 176.094 -0.578 0.000 1.059 77 V CA 1.648 63.589 62.300 -0.599 0.000 1.051 77 V CB -0.703 31.015 31.823 -0.175 0.000 0.658 77 V HN 0.331 nan 8.190 nan 0.000 0.455 78 N N 0.828 119.023 118.700 -0.842 0.000 2.069 78 N HA -0.165 4.792 4.740 0.361 0.000 0.191 78 N C 1.810 176.971 175.510 -0.583 0.000 1.031 78 N CA 1.954 54.356 53.050 -1.080 0.000 0.852 78 N CB -0.065 37.496 38.487 -1.544 0.000 1.018 78 N HN 0.371 nan 8.380 nan 0.000 0.423 79 V N 1.167 120.757 119.914 -0.539 0.000 2.295 79 V HA -0.186 4.150 4.120 0.361 0.000 0.246 79 V C 2.668 178.671 176.094 -0.153 0.000 1.049 79 V CA 1.283 63.423 62.300 -0.267 0.000 1.024 79 V CB -0.504 31.180 31.823 -0.232 0.000 0.648 79 V HN 0.140 nan 8.190 nan 0.000 0.447 80 V N 0.350 120.017 119.914 -0.412 0.000 2.295 80 V HA -0.274 4.063 4.120 0.361 0.000 0.246 80 V C 2.746 178.468 176.094 -0.621 0.000 1.049 80 V CA 2.100 64.034 62.300 -0.610 0.000 1.024 80 V CB -1.210 30.073 31.823 -0.899 0.000 0.648 80 V HN 0.563 nan 8.190 nan 0.000 0.447 81 A N -0.349 122.090 122.820 -0.636 0.000 1.908 81 A HA -0.181 4.356 4.320 0.361 0.000 0.218 81 A C 2.396 180.025 177.584 0.076 0.000 1.181 81 A CA 2.234 54.157 52.037 -0.190 0.000 0.627 81 A CB -0.700 18.414 19.000 0.190 0.000 0.818 81 A HN 0.347 nan 8.150 nan 0.000 0.445 82 V N -0.822 119.093 119.914 0.002 0.000 2.307 82 V HA -0.264 4.072 4.120 0.361 0.000 0.245 82 V C 2.338 178.363 176.094 -0.115 0.000 1.045 82 V CA 2.416 64.706 62.300 -0.017 0.000 1.024 82 V CB -1.036 30.809 31.823 0.038 0.000 0.651 82 V HN 0.733 nan 8.190 nan 0.000 0.449 83 H N -1.128 117.892 119.070 -0.083 0.000 2.353 83 H HA -0.201 4.571 4.556 0.360 0.000 0.300 83 H C 2.347 177.664 175.328 -0.019 0.000 1.090 83 H CA 2.108 58.112 56.048 -0.074 0.000 1.327 83 H CB -0.139 29.586 29.762 -0.062 0.000 1.383 83 H HN 0.567 nan 8.280 nan 0.000 0.508 84 H N -0.004 119.076 119.070 0.016 0.000 2.387 84 H HA -0.059 4.712 4.556 0.359 0.000 0.299 84 H C 2.164 177.519 175.328 0.046 0.000 1.090 84 H CA 1.332 57.447 56.048 0.111 0.000 1.332 84 H CB -0.151 29.782 29.762 0.286 0.000 1.386 84 H HN 0.378 nan 8.280 nan 0.000 0.516 85 A N 0.442 123.297 122.820 0.059 0.000 1.902 85 A HA -0.097 4.439 4.320 0.361 0.000 0.217 85 A C 2.487 180.021 177.584 -0.083 0.000 1.181 85 A CA 1.474 53.528 52.037 0.029 0.000 0.623 85 A CB -0.830 18.203 19.000 0.055 0.000 0.818 85 A HN 0.472 nan 8.150 nan 0.000 0.443 86 L N -0.725 120.329 121.223 -0.281 0.000 2.083 86 L HA -0.160 4.396 4.340 0.361 0.000 0.209 86 L C 2.452 179.057 176.870 -0.441 0.000 1.083 86 L CA 0.975 55.412 54.840 -0.672 0.000 0.752 86 L CB -0.497 40.819 42.059 -1.238 0.000 0.899 86 L HN 0.360 nan 8.230 nan 0.000 0.433 87 L N -0.584 120.587 121.223 -0.087 0.000 2.201 87 L HA -0.132 4.425 4.340 0.361 0.000 0.212 87 L C 2.249 179.115 176.870 -0.006 0.000 1.105 87 L CA 1.552 56.494 54.840 0.170 0.000 0.775 87 L CB -0.621 41.587 42.059 0.249 0.000 0.913 87 L HN 0.422 nan 8.230 nan 0.000 0.440 88 T N -5.222 109.219 114.554 -0.189 0.000 3.105 88 T HA 0.056 4.623 4.350 0.361 0.000 0.253 88 T C 1.675 176.175 174.700 -0.334 0.000 1.047 88 T CA 0.354 62.342 62.100 -0.186 0.000 0.944 88 T CB 0.140 68.856 68.868 -0.254 0.000 1.016 88 T HN 0.295 nan 8.240 nan 0.000 0.544 89 S N 0.688 116.124 115.700 -0.440 0.000 2.446 89 S HA 0.410 5.097 4.470 0.361 0.000 0.225 89 S C 2.091 176.518 174.600 -0.288 0.000 1.016 89 S CA 0.757 58.520 58.200 -0.728 0.000 0.943 89 S CB -0.565 62.300 63.200 -0.559 0.000 0.786 89 S HN 1.151 nan 8.310 nan 0.000 0.508 90 G N 0.773 109.492 108.800 -0.135 0.000 2.278 90 G HA2 -0.171 4.006 3.960 0.361 0.000 0.210 90 G HA3 -0.171 4.006 3.960 0.361 0.000 0.210 90 G C 0.014 174.937 174.900 0.037 0.000 1.000 90 G CA -0.094 45.004 45.100 -0.003 0.000 0.635 90 G HN 0.482 nan 8.290 nan 0.000 0.495 91 L N 3.226 124.428 121.223 -0.034 0.000 2.483 91 L HA 0.324 4.881 4.340 0.361 0.000 0.275 91 L C -1.094 175.856 176.870 0.133 0.000 1.220 91 L CA -1.227 53.614 54.840 0.002 0.000 0.833 91 L CB 0.198 42.136 42.059 -0.202 0.000 1.102 91 L HN 0.137 nan 8.230 nan 0.000 0.490 92 P HA 0.111 nan 4.420 nan 0.000 0.279 92 P C -0.620 176.455 177.300 -0.375 0.000 1.239 92 P CA -0.411 62.638 63.100 -0.086 0.000 0.789 92 P CB 1.142 32.803 31.700 -0.064 0.000 0.933 93 V N 3.011 122.550 119.914 -0.625 0.000 2.644 93 V HA 0.209 4.545 4.120 0.361 0.000 0.305 93 V C 1.123 176.780 176.094 -0.728 0.000 1.053 93 V CA 1.297 62.875 62.300 -1.202 0.000 1.186 93 V CB -0.438 31.004 31.823 -0.635 0.000 0.895 93 V HN 1.039 nan 8.190 nan 0.000 0.490 94 S N 2.705 117.970 115.700 -0.726 0.000 2.660 94 S HA 0.385 5.072 4.470 0.361 0.000 0.264 94 S C -1.091 173.487 174.600 -0.037 0.000 1.131 94 S CA -1.152 56.909 58.200 -0.232 0.000 0.846 94 S CB 1.138 64.264 63.200 -0.124 0.000 1.151 94 S HN 0.593 nan 8.310 nan 0.000 0.486 95 E N 0.212 120.412 120.200 0.001 0.000 2.343 95 E HA 0.577 5.144 4.350 0.361 0.000 0.269 95 E C -0.536 176.094 176.600 0.050 0.000 1.047 95 E CA -0.601 55.821 56.400 0.036 0.000 0.874 95 E CB 1.519 31.225 29.700 0.009 0.000 1.033 95 E HN 0.765 nan 8.360 nan 0.000 0.409 96 V N -0.741 119.191 119.914 0.030 0.000 3.012 96 V HA 0.448 4.784 4.120 0.361 0.000 0.307 96 V C -1.122 174.915 176.094 -0.095 0.000 1.166 96 V CA -1.183 61.100 62.300 -0.029 0.000 0.974 96 V CB 2.275 34.067 31.823 -0.051 0.000 1.040 96 V HN 0.450 nan 8.190 nan 0.000 0.428 97 D N 2.810 123.133 120.400 -0.127 0.000 2.181 97 D HA 0.788 5.645 4.640 0.361 0.000 0.248 97 D C -0.208 175.937 176.300 -0.258 0.000 1.020 97 D CA 0.064 53.965 54.000 -0.164 0.000 0.891 97 D CB 2.365 43.084 40.800 -0.135 0.000 1.187 97 D HN 0.967 nan 8.370 nan 0.000 0.443 98 I N -2.605 117.784 120.570 -0.303 0.000 3.074 98 I HA 0.681 5.067 4.170 0.361 0.000 0.310 98 I C -1.322 174.585 176.117 -0.349 0.000 1.153 98 I CA -1.046 60.021 61.300 -0.387 0.000 0.993 98 I CB 2.313 40.037 38.000 -0.459 0.000 1.237 98 I HN -0.025 nan 8.210 nan 0.000 0.443 99 V N 2.896 122.600 119.914 -0.351 0.000 2.482 99 V HA 0.440 4.776 4.120 0.361 0.000 0.295 99 V C 0.196 176.233 176.094 -0.096 0.000 1.026 99 V CA -0.439 61.753 62.300 -0.181 0.000 0.856 99 V CB 1.156 32.918 31.823 -0.100 0.000 1.001 99 V HN 1.133 nan 8.190 nan 0.000 0.424 100 C N 2.389 121.658 119.300 -0.052 0.000 2.656 100 C HA 1.031 5.707 4.460 0.361 0.000 0.404 100 C C 0.604 175.634 174.990 0.068 0.000 1.423 100 C CA -0.215 58.810 59.018 0.012 0.000 1.784 100 C CB 1.491 29.270 27.740 0.065 0.000 2.093 100 C HN 0.926 nan 8.230 nan 0.000 0.492 101 T N -0.897 113.707 114.554 0.084 0.000 2.924 101 T HA 0.736 5.303 4.350 0.361 0.000 0.291 101 T C -1.068 173.673 174.700 0.069 0.000 1.045 101 T CA -0.639 61.501 62.100 0.067 0.000 1.015 101 T CB 1.230 70.131 68.868 0.055 0.000 1.103 101 T HN 0.822 nan 8.240 nan 0.000 0.496 102 L N 1.772 123.039 121.223 0.073 0.000 2.410 102 L HA 0.499 5.055 4.340 0.361 0.000 0.270 102 L C -2.615 174.307 176.870 0.085 0.000 0.983 102 L CA -2.680 52.210 54.840 0.082 0.000 0.822 102 L CB 2.937 45.100 42.059 0.174 0.000 1.285 102 L HN 0.493 nan 8.230 nan 0.000 0.409 103 P HA 0.031 nan 4.420 nan 0.000 0.267 103 P C 0.929 178.312 177.300 0.139 0.000 1.201 103 P CA -0.015 63.140 63.100 0.092 0.000 0.775 103 P CB 0.721 32.472 31.700 0.084 0.000 0.854 104 L N 1.250 122.567 121.223 0.157 0.000 2.013 104 L HA -0.231 4.325 4.340 0.361 0.000 0.212 104 L C 2.155 179.201 176.870 0.293 0.000 1.073 104 L CA 2.567 57.562 54.840 0.258 0.000 0.753 104 L CB -1.246 40.949 42.059 0.227 0.000 0.890 104 L HN 0.521 nan 8.230 nan 0.000 0.432 105 T N -4.612 110.060 114.554 0.196 0.000 3.160 105 T HA -0.017 4.549 4.350 0.361 0.000 0.257 105 T C 1.474 176.266 174.700 0.153 0.000 1.147 105 T CA 0.407 62.607 62.100 0.167 0.000 1.064 105 T CB 0.077 69.008 68.868 0.106 0.000 0.949 105 T HN 0.230 nan 8.240 nan 0.000 0.526 106 E N 0.049 120.346 120.200 0.162 0.000 2.206 106 E HA 0.141 4.707 4.350 0.361 0.000 0.195 106 E C 1.459 178.127 176.600 0.115 0.000 0.935 106 E CA 0.346 56.836 56.400 0.151 0.000 0.875 106 E CB -0.366 29.435 29.700 0.169 0.000 0.841 106 E HN 0.637 nan 8.360 nan 0.000 0.477 107 Y N 0.065 120.346 120.300 -0.032 0.000 2.293 107 Y HA -0.125 4.641 4.550 0.361 0.000 0.291 107 Y C 0.127 175.829 175.900 -0.331 0.000 1.137 107 Y CA 1.094 59.061 58.100 -0.221 0.000 1.202 107 Y CB 0.294 38.524 38.460 -0.383 0.000 0.990 107 Y HN -0.109 nan 8.280 nan 0.000 0.537 108 Y N 0.697 121.122 120.300 0.208 0.000 2.429 108 Y HA 0.285 5.051 4.550 0.360 0.000 0.342 108 Y C 0.032 175.972 175.900 0.065 0.000 1.004 108 Y CA -1.584 56.593 58.100 0.129 0.000 1.075 108 Y CB 0.870 39.434 38.460 0.174 0.000 1.214 108 Y HN 0.060 nan 8.280 nan 0.000 0.455 109 D N 0.265 120.785 120.400 0.200 0.000 2.478 109 D HA 0.134 4.991 4.640 0.361 0.000 0.269 109 D C 0.926 177.286 176.300 0.100 0.000 1.232 109 D CA -0.820 53.245 54.000 0.107 0.000 1.059 109 D CB 0.482 41.318 40.800 0.060 0.000 1.104 109 D HN 0.637 nan 8.370 nan 0.000 0.566 110 R N -0.652 119.879 120.500 0.052 0.000 2.377 110 R HA -0.029 4.528 4.340 0.361 0.000 0.207 110 R C 0.158 176.470 176.300 0.020 0.000 1.075 110 R CA 0.964 57.080 56.100 0.026 0.000 1.035 110 R CB -0.884 29.418 30.300 0.004 0.000 0.857 110 R HN 0.403 nan 8.270 nan 0.000 0.475 111 N N 0.611 119.333 118.700 0.036 0.000 2.230 111 N HA 0.055 5.011 4.740 0.361 0.000 0.202 111 N C -0.621 174.905 175.510 0.026 0.000 1.119 111 N CA -0.275 52.790 53.050 0.025 0.000 0.851 111 N CB 0.407 38.911 38.487 0.028 0.000 0.990 111 N HN 0.167 nan 8.380 nan 0.000 0.497 112 N N 1.637 120.361 118.700 0.039 0.000 2.758 112 N HA -0.171 4.785 4.740 0.361 0.000 0.248 112 N C -1.147 174.406 175.510 0.072 0.000 1.076 112 N CA 1.017 54.048 53.050 -0.032 0.000 0.696 112 N CB -1.228 37.176 38.487 -0.138 0.000 0.979 112 N HN 0.537 nan 8.380 nan 0.000 0.550 113 Q N -0.569 119.373 119.800 0.237 0.000 2.375 113 Q HA 0.455 5.011 4.340 0.361 0.000 0.271 113 Q C -2.620 173.560 176.000 0.300 0.000 1.074 113 Q CA -1.905 54.057 55.803 0.265 0.000 0.808 113 Q CB 2.070 30.881 28.738 0.121 0.000 1.327 113 Q HN -0.069 nan 8.270 nan 0.000 0.441 114 P HA -0.155 nan 4.420 nan 0.000 0.258 114 P C -0.613 176.580 177.300 -0.177 0.000 1.172 114 P CA 0.387 63.392 63.100 -0.159 0.000 0.762 114 P CB 0.300 31.900 31.700 -0.167 0.000 0.764 115 N N 3.127 121.663 118.700 -0.274 0.000 2.663 115 N HA -0.003 4.954 4.740 0.361 0.000 0.250 115 N C 1.081 176.466 175.510 -0.208 0.000 1.129 115 N CA 0.138 53.089 53.050 -0.165 0.000 0.995 115 N CB 0.160 38.582 38.487 -0.108 0.000 1.324 115 N HN 0.313 nan 8.380 nan 0.000 0.512 116 T N -0.086 114.371 114.554 -0.162 0.000 2.778 116 T HA -0.221 4.345 4.350 0.361 0.000 0.269 116 T C 1.377 176.012 174.700 -0.109 0.000 1.050 116 T CA 1.321 63.337 62.100 -0.140 0.000 1.137 116 T CB -0.108 68.705 68.868 -0.091 0.000 0.860 116 T HN 0.585 nan 8.240 nan 0.000 0.468 117 E N 1.256 121.399 120.200 -0.096 0.000 2.051 117 E HA -0.203 4.364 4.350 0.361 0.000 0.192 117 E C 2.131 178.669 176.600 -0.104 0.000 0.991 117 E CA 1.284 57.628 56.400 -0.092 0.000 0.799 117 E CB -0.126 29.520 29.700 -0.091 0.000 0.748 117 E HN 0.462 nan 8.360 nan 0.000 0.449 118 N N 0.520 119.161 118.700 -0.098 0.000 2.188 118 N HA -0.117 4.840 4.740 0.361 0.000 0.184 118 N C 1.980 177.510 175.510 0.033 0.000 1.018 118 N CA 0.988 54.014 53.050 -0.039 0.000 0.858 118 N CB -0.203 38.306 38.487 0.036 0.000 0.989 118 N HN 0.281 nan 8.380 nan 0.000 0.426 119 I N 1.361 121.888 120.570 -0.071 0.000 2.226 119 I HA -0.201 4.185 4.170 0.361 0.000 0.245 119 I C 2.033 178.149 176.117 -0.001 0.000 1.100 119 I CA 1.057 62.320 61.300 -0.061 0.000 1.374 119 I CB -0.100 37.783 38.000 -0.195 0.000 1.057 119 I HN 0.016 nan 8.210 nan 0.000 0.413 120 E N 0.541 120.724 120.200 -0.028 0.000 2.106 120 E HA -0.210 4.357 4.350 0.361 0.000 0.192 120 E C 2.168 178.769 176.600 0.001 0.000 0.984 120 E CA 0.874 57.266 56.400 -0.014 0.000 0.806 120 E CB -0.370 29.309 29.700 -0.034 0.000 0.750 120 E HN 0.406 nan 8.360 nan 0.000 0.458 121 R N 0.970 121.461 120.500 -0.014 0.000 2.120 121 R HA -0.164 4.393 4.340 0.361 0.000 0.234 121 R C 2.127 178.483 176.300 0.093 0.000 1.123 121 R CA 1.591 57.676 56.100 -0.025 0.000 0.975 121 R CB 0.063 30.252 30.300 -0.186 0.000 0.866 121 R HN -0.119 nan 8.270 nan 0.000 0.446 122 K N 0.895 121.398 120.400 0.171 0.000 2.057 122 K HA -0.085 4.452 4.320 0.361 0.000 0.206 122 K C 1.670 178.326 176.600 0.092 0.000 1.050 122 K CA 1.624 57.990 56.287 0.132 0.000 0.935 122 K CB 0.109 32.685 32.500 0.128 0.000 0.715 122 K HN 0.095 nan 8.250 nan 0.000 0.439 123 K N -0.276 120.191 120.400 0.111 0.000 2.057 123 K HA -0.016 4.520 4.320 0.361 0.000 0.206 123 K C 2.107 178.771 176.600 0.107 0.000 1.050 123 K CA 1.146 57.517 56.287 0.139 0.000 0.935 123 K CB -0.202 32.345 32.500 0.079 0.000 0.715 123 K HN 0.207 nan 8.250 nan 0.000 0.439 124 A N 1.831 124.678 122.820 0.044 0.000 1.933 124 A HA -0.233 4.303 4.320 0.361 0.000 0.218 124 A C 1.933 179.510 177.584 -0.012 0.000 1.175 124 A CA 1.882 53.928 52.037 0.016 0.000 0.628 124 A CB -0.678 18.317 19.000 -0.009 0.000 0.814 124 A HN 0.288 nan 8.150 nan 0.000 0.444 125 N N -0.671 117.983 118.700 -0.076 0.000 2.149 125 N HA -0.136 4.821 4.740 0.361 0.000 0.188 125 N C 1.015 176.380 175.510 -0.241 0.000 1.019 125 N CA 1.525 54.449 53.050 -0.209 0.000 0.857 125 N CB -0.532 37.740 38.487 -0.358 0.000 0.997 125 N HN 0.495 nan 8.380 nan 0.000 0.426 126 F N -0.271 119.650 119.950 -0.049 0.000 2.816 126 F HA 0.175 4.918 4.527 0.360 0.000 0.302 126 F C 1.806 177.605 175.800 -0.001 0.000 1.178 126 F CA 0.059 58.033 58.000 -0.043 0.000 1.421 126 F CB 0.227 39.182 39.000 -0.074 0.000 1.114 126 F HN -0.024 nan 8.300 nan 0.000 0.573 127 R N 0.067 120.645 120.500 0.130 0.000 2.312 127 R HA 0.067 4.624 4.340 0.361 0.000 0.205 127 R C 0.328 176.668 176.300 0.068 0.000 0.904 127 R CA -0.009 56.147 56.100 0.094 0.000 1.052 127 R CB 0.117 30.452 30.300 0.058 0.000 1.014 127 R HN 0.097 nan 8.270 nan 0.000 0.503 128 K N 2.250 122.678 120.400 0.046 0.000 2.436 128 K HA 0.016 4.553 4.320 0.361 0.000 0.282 128 K C -0.315 176.314 176.600 0.049 0.000 1.044 128 K CA 0.499 56.801 56.287 0.024 0.000 1.028 128 K CB 0.571 33.060 32.500 -0.018 0.000 0.919 128 K HN -0.048 nan 8.250 nan 0.000 0.474 129 K N 2.951 123.376 120.400 0.040 0.000 2.350 129 K HA 0.205 4.741 4.320 0.361 0.000 0.279 129 K C 0.027 176.635 176.600 0.013 0.000 1.027 129 K CA -0.019 56.289 56.287 0.034 0.000 0.969 129 K CB 0.672 33.194 32.500 0.036 0.000 0.954 129 K HN 0.503 nan 8.250 nan 0.000 0.474 130 I N 1.220 121.764 120.570 -0.043 0.000 2.785 130 I HA 0.340 4.727 4.170 0.361 0.000 0.302 130 I C -0.744 175.379 176.117 0.010 0.000 1.069 130 I CA -0.389 60.879 61.300 -0.052 0.000 1.045 130 I CB 2.239 40.066 38.000 -0.289 0.000 1.236 130 I HN 0.802 nan 8.210 nan 0.000 0.429 131 T N 4.197 118.822 114.554 0.119 0.000 2.906 131 T HA 0.635 5.202 4.350 0.361 0.000 0.295 131 T C -1.207 173.601 174.700 0.180 0.000 1.061 131 T CA -0.723 61.451 62.100 0.123 0.000 1.000 131 T CB 1.897 70.831 68.868 0.110 0.000 1.103 131 T HN 0.458 nan 8.240 nan 0.000 0.486 132 L N 2.058 123.329 121.223 0.079 0.000 2.381 132 L HA 0.606 5.163 4.340 0.361 0.000 0.274 132 L C -1.113 175.668 176.870 -0.149 0.000 0.988 132 L CA -0.652 54.156 54.840 -0.053 0.000 0.824 132 L CB 1.734 43.797 42.059 0.008 0.000 1.263 132 L HN 0.682 nan 8.230 nan 0.000 0.410 133 N N 3.912 122.432 118.700 -0.300 0.000 2.452 133 N HA 0.420 5.376 4.740 0.361 0.000 0.266 133 N C 0.974 176.323 175.510 -0.268 0.000 1.175 133 N CA 0.879 53.733 53.050 -0.327 0.000 0.945 133 N CB 1.115 39.267 38.487 -0.559 0.000 1.063 133 N HN 0.946 nan 8.380 nan 0.000 0.472 134 G N 0.434 109.121 108.800 -0.188 0.000 2.136 134 G HA2 -0.112 4.064 3.960 0.361 0.000 0.242 134 G HA3 -0.112 4.064 3.960 0.361 0.000 0.242 134 G C 0.317 175.137 174.900 -0.135 0.000 0.989 134 G CA 0.109 45.113 45.100 -0.160 0.000 0.682 134 G HN 0.984 nan 8.290 nan 0.000 0.522 135 G N -1.378 107.357 108.800 -0.109 0.000 2.559 135 G HA2 0.556 4.733 3.960 0.361 0.000 0.291 135 G HA3 0.556 4.733 3.960 0.361 0.000 0.291 135 G C -1.606 173.274 174.900 -0.034 0.000 1.424 135 G CA -0.240 44.818 45.100 -0.070 0.000 0.786 135 G HN 0.143 nan 8.290 nan 0.000 0.485 136 D N 0.425 120.810 120.400 -0.025 0.000 2.229 136 D HA 0.567 5.424 4.640 0.361 0.000 0.249 136 D C 0.335 176.652 176.300 0.030 0.000 1.027 136 D CA 0.118 54.106 54.000 -0.020 0.000 0.923 136 D CB 1.954 42.712 40.800 -0.069 0.000 1.174 136 D HN 0.551 nan 8.370 nan 0.000 0.443 137 T N -1.774 112.815 114.554 0.059 0.000 2.932 137 T HA 0.553 5.120 4.350 0.361 0.000 0.289 137 T C 0.107 174.907 174.700 0.166 0.000 1.039 137 T CA -0.763 61.448 62.100 0.184 0.000 1.024 137 T CB 0.693 69.650 68.868 0.149 0.000 1.090 137 T HN 0.049 nan 8.240 nan 0.000 0.496 138 F N 1.028 121.082 119.950 0.173 0.000 2.440 138 F HA 0.416 5.160 4.527 0.361 0.000 0.323 138 F C 1.422 177.311 175.800 0.149 0.000 1.192 138 F CA -0.183 57.882 58.000 0.109 0.000 1.252 138 F CB 0.571 39.597 39.000 0.044 0.000 1.214 138 F HN 0.544 nan 8.300 nan 0.000 0.578 139 T N 3.423 118.131 114.554 0.256 0.000 2.809 139 T HA 0.457 5.024 4.350 0.361 0.000 0.296 139 T C -0.071 174.700 174.700 0.120 0.000 1.015 139 T CA -0.458 61.746 62.100 0.174 0.000 0.954 139 T CB 0.163 69.081 68.868 0.084 0.000 0.950 139 T HN 0.244 nan 8.240 nan 0.000 0.450 140 I N 4.514 125.149 120.570 0.109 0.000 2.379 140 I HA 0.177 4.564 4.170 0.361 0.000 0.290 140 I C 1.073 177.188 176.117 -0.003 0.000 1.063 140 I CA -0.428 60.863 61.300 -0.016 0.000 1.351 140 I CB 0.699 38.647 38.000 -0.087 0.000 1.410 140 I HN 0.439 nan 8.210 nan 0.000 0.505 141 K N 3.996 124.375 120.400 -0.034 0.000 2.530 141 K HA 0.135 4.672 4.320 0.361 0.000 0.218 141 K C -0.019 176.558 176.600 -0.038 0.000 1.064 141 K CA 0.199 56.473 56.287 -0.022 0.000 1.084 141 K CB -0.356 32.131 32.500 -0.022 0.000 1.392 141 K HN 0.498 nan 8.250 nan 0.000 0.465 142 D N 1.132 121.497 120.400 -0.057 0.000 2.308 142 D HA 0.192 5.048 4.640 0.361 0.000 0.251 142 D C -1.159 175.082 176.300 -0.099 0.000 1.127 142 D CA -0.131 53.833 54.000 -0.060 0.000 0.876 142 D CB 0.839 41.605 40.800 -0.057 0.000 1.176 142 D HN -0.166 nan 8.370 nan 0.000 0.446 143 V N 4.769 124.641 119.914 -0.071 0.000 2.409 143 V HA 0.365 4.701 4.120 0.361 0.000 0.291 143 V C 0.151 176.219 176.094 -0.043 0.000 1.020 143 V CA -0.793 61.455 62.300 -0.087 0.000 0.848 143 V CB 1.463 33.276 31.823 -0.017 0.000 0.990 143 V HN 0.490 nan 8.190 nan 0.000 0.430 144 K N 3.035 123.397 120.400 -0.062 0.000 2.203 144 K HA 0.827 5.364 4.320 0.361 0.000 0.251 144 K C -1.364 175.248 176.600 0.020 0.000 0.944 144 K CA -0.768 55.511 56.287 -0.014 0.000 0.829 144 K CB 2.609 35.094 32.500 -0.026 0.000 1.125 144 K HN 0.433 nan 8.250 nan 0.000 0.430 145 V N 3.754 123.713 119.914 0.075 0.000 2.487 145 V HA 0.437 4.773 4.120 0.361 0.000 0.298 145 V C -0.401 175.783 176.094 0.150 0.000 1.028 145 V CA -0.743 61.633 62.300 0.128 0.000 0.860 145 V CB 1.586 33.518 31.823 0.181 0.000 0.991 145 V HN 0.743 nan 8.190 nan 0.000 0.427 146 M N 6.817 126.446 119.600 0.048 0.000 2.598 146 M HA 0.556 5.252 4.480 0.361 0.000 0.317 146 M C -2.691 173.422 176.300 -0.312 0.000 1.179 146 M CA -1.851 53.374 55.300 -0.125 0.000 0.936 146 M CB 3.078 35.641 32.600 -0.063 0.000 1.713 146 M HN 0.368 nan 8.290 nan 0.000 0.460 147 P HA 0.214 nan 4.420 nan 0.000 0.278 147 P C -1.162 176.016 177.300 -0.204 0.000 1.258 147 P CA -0.285 62.432 63.100 -0.637 0.000 0.811 147 P CB 0.793 31.910 31.700 -0.973 0.000 1.063 148 E N 0.124 120.283 120.200 -0.068 0.000 2.376 148 E HA 0.145 4.711 4.350 0.361 0.000 0.254 148 E C 0.736 177.340 176.600 0.006 0.000 1.213 148 E CA -0.351 56.044 56.400 -0.010 0.000 0.945 148 E CB 0.028 29.743 29.700 0.024 0.000 1.057 148 E HN 0.425 nan 8.360 nan 0.000 0.479 149 S N -0.888 114.817 115.700 0.008 0.000 1.694 149 S HA -0.315 4.372 4.470 0.361 0.000 0.236 149 S C 1.472 176.073 174.600 0.002 0.000 0.821 149 S CA 1.777 59.979 58.200 0.004 0.000 1.530 149 S CB -1.409 61.801 63.200 0.017 0.000 1.703 149 S HN 0.618 nan 8.310 nan 0.000 0.517 150 I N 2.874 123.453 120.570 0.016 0.000 2.194 150 I HA -0.174 4.213 4.170 0.361 0.000 0.246 150 I C -0.800 175.340 176.117 0.039 0.000 1.093 150 I CA 1.993 63.311 61.300 0.029 0.000 1.355 150 I CB -1.431 36.599 38.000 0.049 0.000 1.046 150 I HN 0.356 nan 8.210 nan 0.000 0.413 151 P HA -0.147 nan 4.420 nan 0.000 0.218 151 P C 1.497 178.818 177.300 0.035 0.000 1.149 151 P CA 1.689 64.792 63.100 0.005 0.000 0.817 151 P CB -0.005 31.675 31.700 -0.033 0.000 0.785 152 A N -0.243 122.584 122.820 0.012 0.000 1.930 152 A HA -0.015 4.522 4.320 0.361 0.000 0.217 152 A C 2.234 179.800 177.584 -0.029 0.000 1.175 152 A CA 1.857 53.893 52.037 -0.003 0.000 0.627 152 A CB -1.610 17.383 19.000 -0.012 0.000 0.815 152 A HN 0.305 nan 8.150 nan 0.000 0.443 153 G N -2.952 105.826 108.800 -0.035 0.000 3.189 153 G HA2 0.135 4.311 3.960 0.361 0.000 0.225 153 G HA3 0.135 4.311 3.960 0.361 0.000 0.225 153 G C 1.031 175.872 174.900 -0.098 0.000 1.159 153 G CA 0.470 45.507 45.100 -0.107 0.000 0.763 153 G HN 0.468 nan 8.290 nan 0.000 0.549 154 Y N 1.448 121.675 120.300 -0.122 0.000 2.181 154 Y HA -0.138 4.628 4.550 0.360 0.000 0.288 154 Y C 2.578 178.400 175.900 -0.130 0.000 1.146 154 Y CA 1.778 59.812 58.100 -0.110 0.000 1.164 154 Y CB 0.232 38.642 38.460 -0.083 0.000 0.982 154 Y HN 0.191 nan 8.280 nan 0.000 0.515 155 E N -0.296 119.797 120.200 -0.179 0.000 2.023 155 E HA -0.203 4.364 4.350 0.361 0.000 0.196 155 E C 2.446 178.840 176.600 -0.343 0.000 1.003 155 E CA 1.707 57.963 56.400 -0.241 0.000 0.809 155 E CB -0.874 28.747 29.700 -0.132 0.000 0.755 155 E HN 0.381 nan 8.360 nan 0.000 0.449 156 V N 1.699 121.379 119.914 -0.390 0.000 2.392 156 V HA -0.246 4.091 4.120 0.361 0.000 0.249 156 V C 2.564 178.404 176.094 -0.424 0.000 1.059 156 V CA 1.402 63.403 62.300 -0.498 0.000 1.051 156 V CB -0.516 30.817 31.823 -0.816 0.000 0.658 156 V HN 0.210 nan 8.190 nan 0.000 0.455 157 L N -0.663 120.320 121.223 -0.400 0.000 2.191 157 L HA -0.218 4.338 4.340 0.361 0.000 0.212 157 L C 2.611 179.267 176.870 -0.356 0.000 1.103 157 L CA 1.392 56.025 54.840 -0.345 0.000 0.769 157 L CB -0.521 41.373 42.059 -0.275 0.000 0.908 157 L HN 0.398 nan 8.230 nan 0.000 0.438 158 Q N -0.495 119.024 119.800 -0.469 0.000 2.224 158 Q HA -0.162 4.394 4.340 0.361 0.000 0.203 158 Q C 1.832 177.696 176.000 -0.228 0.000 0.970 158 Q CA 0.890 56.466 55.803 -0.378 0.000 0.865 158 Q CB 0.121 28.608 28.738 -0.418 0.000 0.922 158 Q HN 0.446 nan 8.270 nan 0.000 0.445 159 E N -0.023 120.042 120.200 -0.225 0.000 2.318 159 E HA -0.004 4.563 4.350 0.361 0.000 0.193 159 E C 0.085 176.604 176.600 -0.135 0.000 0.998 159 E CA 0.200 56.509 56.400 -0.151 0.000 0.859 159 E CB 0.204 29.823 29.700 -0.135 0.000 0.812 159 E HN 0.163 nan 8.360 nan 0.000 0.492 160 L N 2.087 123.195 121.223 -0.192 0.000 2.417 160 L HA 0.080 4.637 4.340 0.361 0.000 0.268 160 L C 0.412 177.232 176.870 -0.083 0.000 1.158 160 L CA -0.004 54.736 54.840 -0.167 0.000 0.819 160 L CB 0.385 42.287 42.059 -0.263 0.000 1.112 160 L HN -0.132 nan 8.230 nan 0.000 0.458 161 D N 0.499 120.882 120.400 -0.028 0.000 2.362 161 D HA 0.038 4.895 4.640 0.361 0.000 0.242 161 D C 0.860 177.156 176.300 -0.006 0.000 1.132 161 D CA -0.052 53.944 54.000 -0.008 0.000 0.907 161 D CB 0.977 41.788 40.800 0.018 0.000 1.195 161 D HN 0.562 nan 8.370 nan 0.000 0.429 162 E N 1.024 121.221 120.200 -0.004 0.000 2.171 162 E HA -0.162 4.404 4.350 0.361 0.000 0.197 162 E C 1.625 178.234 176.600 0.016 0.000 0.997 162 E CA 1.071 57.472 56.400 0.002 0.000 0.810 162 E CB -0.109 29.594 29.700 0.005 0.000 0.738 162 E HN 0.523 nan 8.360 nan 0.000 0.467 163 L N 0.541 121.778 121.223 0.024 0.000 2.240 163 L HA -0.025 4.531 4.340 0.361 0.000 0.211 163 L C 0.659 177.561 176.870 0.054 0.000 1.106 163 L CA 0.229 55.089 54.840 0.035 0.000 0.793 163 L CB -0.227 41.851 42.059 0.031 0.000 0.927 163 L HN 0.085 nan 8.230 nan 0.000 0.446 164 D N 0.484 120.924 120.400 0.066 0.000 2.371 164 D HA 0.253 5.109 4.640 0.361 0.000 0.242 164 D C 0.186 176.547 176.300 0.102 0.000 1.218 164 D CA 0.361 54.432 54.000 0.119 0.000 0.945 164 D CB 1.369 42.270 40.800 0.169 0.000 1.137 164 D HN 0.057 nan 8.370 nan 0.000 0.464 165 S N -0.079 115.720 115.700 0.165 0.000 2.543 165 S HA 0.434 5.121 4.470 0.361 0.000 0.271 165 S C -1.117 173.594 174.600 0.185 0.000 1.148 165 S CA -1.016 57.266 58.200 0.136 0.000 0.914 165 S CB 1.361 64.651 63.200 0.150 0.000 1.096 165 S HN 0.277 nan 8.310 nan 0.000 0.471 166 L N 2.855 124.127 121.223 0.081 0.000 2.289 166 L HA 0.713 5.269 4.340 0.361 0.000 0.285 166 L C -0.919 175.960 176.870 0.015 0.000 1.049 166 L CA -0.770 54.105 54.840 0.058 0.000 0.804 166 L CB 1.175 43.194 42.059 -0.066 0.000 1.195 166 L HN 0.833 nan 8.230 nan 0.000 0.428 167 L N 6.811 128.008 121.223 -0.043 0.000 2.257 167 L HA 0.529 5.085 4.340 0.361 0.000 0.290 167 L C -0.770 175.956 176.870 -0.240 0.000 1.044 167 L CA 0.204 54.901 54.840 -0.237 0.000 0.810 167 L CB 0.467 42.173 42.059 -0.588 0.000 1.193 167 L HN 0.536 nan 8.230 nan 0.000 0.425 168 I N 6.652 127.097 120.570 -0.208 0.000 2.339 168 I HA 0.356 4.742 4.170 0.361 0.000 0.290 168 I C -0.441 175.557 176.117 -0.198 0.000 0.994 168 I CA -0.328 60.869 61.300 -0.172 0.000 1.191 168 I CB 1.121 39.060 38.000 -0.101 0.000 1.343 168 I HN 0.476 nan 8.210 nan 0.000 0.458 169 I N 5.375 125.830 120.570 -0.192 0.000 2.355 169 I HA 0.260 4.647 4.170 0.361 0.000 0.288 169 I C -0.741 175.314 176.117 -0.104 0.000 0.999 169 I CA -0.340 60.857 61.300 -0.171 0.000 1.163 169 I CB 1.544 39.433 38.000 -0.184 0.000 1.316 169 I HN 0.505 nan 8.210 nan 0.000 0.454 170 D N 7.167 127.523 120.400 -0.074 0.000 2.453 170 D HA 0.339 5.195 4.640 0.361 0.000 0.238 170 D C -1.314 174.964 176.300 -0.036 0.000 1.088 170 D CA -0.461 53.512 54.000 -0.046 0.000 0.854 170 D CB 1.414 42.197 40.800 -0.028 0.000 1.076 170 D HN 0.220 nan 8.370 nan 0.000 0.533 171 L N 4.470 125.671 121.223 -0.038 0.000 2.262 171 L HA 0.774 5.331 4.340 0.361 0.000 0.288 171 L C 0.324 177.171 176.870 -0.038 0.000 1.035 171 L CA -0.051 54.768 54.840 -0.035 0.000 0.820 171 L CB 0.926 42.963 42.059 -0.036 0.000 1.204 171 L HN 0.447 nan 8.230 nan 0.000 0.424 172 G N 2.580 111.359 108.800 -0.036 0.000 2.795 172 G HA2 0.446 4.623 3.960 0.361 0.000 0.267 172 G HA3 0.446 4.623 3.960 0.361 0.000 0.267 172 G C 0.667 175.533 174.900 -0.056 0.000 1.362 172 G CA -0.209 44.862 45.100 -0.048 0.000 1.048 172 G HN 0.763 nan 8.290 nan 0.000 0.547 173 G N -1.246 107.510 108.800 -0.074 0.000 2.418 173 G HA2 0.039 4.215 3.960 0.361 0.000 0.217 173 G HA3 0.039 4.215 3.960 0.361 0.000 0.217 173 G C 1.279 176.135 174.900 -0.074 0.000 1.158 173 G CA 2.208 47.258 45.100 -0.084 0.000 0.771 173 G HN 1.231 nan 8.290 nan 0.000 0.545 174 T N -2.636 111.877 114.554 -0.069 0.000 3.262 174 T HA 0.375 4.942 4.350 0.361 0.000 0.300 174 T C 0.323 175.007 174.700 -0.027 0.000 0.959 174 T CA 0.548 62.616 62.100 -0.053 0.000 0.936 174 T CB 0.442 69.269 68.868 -0.068 0.000 1.169 174 T HN 0.479 nan 8.240 nan 0.000 0.532 175 T N 0.209 114.751 114.554 -0.021 0.000 2.883 175 T HA 0.755 5.322 4.350 0.361 0.000 0.301 175 T C -1.625 173.079 174.700 0.005 0.000 1.158 175 T CA -0.949 61.153 62.100 0.004 0.000 1.007 175 T CB 2.241 71.117 68.868 0.014 0.000 1.186 175 T HN 0.222 nan 8.240 nan 0.000 0.499 176 L N 1.640 122.879 121.223 0.026 0.000 2.471 176 L HA 0.638 5.195 4.340 0.361 0.000 0.263 176 L C -1.959 174.944 176.870 0.054 0.000 0.985 176 L CA -0.303 54.548 54.840 0.018 0.000 0.868 176 L CB 1.321 43.383 42.059 0.006 0.000 1.203 176 L HN 0.709 nan 8.230 nan 0.000 0.429 177 D N 5.673 126.100 120.400 0.044 0.000 2.256 177 D HA 0.611 5.468 4.640 0.361 0.000 0.246 177 D C -0.468 175.852 176.300 0.034 0.000 1.042 177 D CA 0.192 54.242 54.000 0.083 0.000 0.841 177 D CB 2.524 43.374 40.800 0.084 0.000 1.223 177 D HN 0.431 nan 8.370 nan 0.000 0.470 178 I N 1.145 121.759 120.570 0.073 0.000 2.498 178 I HA 0.357 4.744 4.170 0.361 0.000 0.290 178 I C -0.134 176.012 176.117 0.049 0.000 1.032 178 I CA -0.648 60.599 61.300 -0.087 0.000 1.073 178 I CB 1.877 39.673 38.000 -0.341 0.000 1.251 178 I HN 0.312 nan 8.210 nan 0.000 0.426 179 S N 4.777 120.451 115.700 -0.043 0.000 2.595 179 S HA 0.630 5.316 4.470 0.361 0.000 0.281 179 S C -1.086 173.546 174.600 0.052 0.000 1.117 179 S CA -0.787 57.482 58.200 0.115 0.000 0.873 179 S CB 2.472 65.720 63.200 0.080 0.000 1.108 179 S HN 0.676 nan 8.310 nan 0.000 0.477 180 Q N 1.364 121.274 119.800 0.183 0.000 2.292 180 Q HA 0.653 5.210 4.340 0.361 0.000 0.270 180 Q C -2.067 173.992 176.000 0.097 0.000 1.024 180 Q CA -0.703 55.190 55.803 0.149 0.000 0.768 180 Q CB 1.808 30.741 28.738 0.325 0.000 1.250 180 Q HN 0.701 nan 8.270 nan 0.000 0.447 181 V N 4.517 124.462 119.914 0.053 0.000 2.540 181 V HA 0.426 4.762 4.120 0.361 0.000 0.302 181 V C 0.005 176.114 176.094 0.025 0.000 1.035 181 V CA -1.007 61.309 62.300 0.027 0.000 0.873 181 V CB 1.734 33.561 31.823 0.005 0.000 0.992 181 V HN 0.893 nan 8.190 nan 0.000 0.428 182 M N 2.594 122.209 119.600 0.025 0.000 2.250 182 M HA 0.237 4.933 4.480 0.361 0.000 0.325 182 M C 1.080 177.374 176.300 -0.011 0.000 1.084 182 M CA 0.234 55.546 55.300 0.020 0.000 1.161 182 M CB -0.008 32.605 32.600 0.022 0.000 1.481 182 M HN 0.831 nan 8.290 nan 0.000 0.449 183 G N 1.604 110.390 108.800 -0.023 0.000 2.391 183 G HA2 0.066 4.243 3.960 0.361 0.000 0.234 183 G HA3 0.066 4.243 3.960 0.361 0.000 0.234 183 G C 0.292 175.154 174.900 -0.063 0.000 1.284 183 G CA -0.395 44.664 45.100 -0.068 0.000 0.873 183 G HN 0.845 nan 8.290 nan 0.000 0.549 184 K N -0.240 120.096 120.400 -0.106 0.000 3.088 184 K HA -0.193 4.343 4.320 0.361 0.000 0.273 184 K C 0.290 176.876 176.600 -0.023 0.000 1.111 184 K CA 0.427 56.660 56.287 -0.090 0.000 0.803 184 K CB -1.274 31.192 32.500 -0.058 0.000 1.226 184 K HN 0.537 nan 8.250 nan 0.000 0.485 185 L N -0.866 120.351 121.223 -0.011 0.000 3.762 185 L HA -0.258 4.299 4.340 0.361 0.000 0.460 185 L C 0.973 177.864 176.870 0.036 0.000 1.255 185 L CA 1.380 56.245 54.840 0.041 0.000 0.783 185 L CB -2.052 40.077 42.059 0.117 0.000 1.600 185 L HN 0.308 nan 8.230 nan 0.000 0.862 186 S N -0.803 114.908 115.700 0.017 0.000 2.562 186 S HA 0.519 5.206 4.470 0.361 0.000 0.221 186 S C 1.026 175.639 174.600 0.021 0.000 0.975 186 S CA 0.540 58.751 58.200 0.019 0.000 0.918 186 S CB 0.426 63.634 63.200 0.012 0.000 0.772 186 S HN 1.023 nan 8.310 nan 0.000 0.531 187 G N 0.600 109.411 108.800 0.019 0.000 2.352 187 G HA2 0.269 4.445 3.960 0.361 0.000 0.305 187 G HA3 0.269 4.445 3.960 0.361 0.000 0.305 187 G C -1.555 173.343 174.900 -0.004 0.000 1.537 187 G CA -1.142 43.964 45.100 0.010 0.000 0.959 187 G HN 0.158 nan 8.290 nan 0.000 0.668 188 I N 1.790 122.339 120.570 -0.035 0.000 2.304 188 I HA 0.292 4.679 4.170 0.361 0.000 0.291 188 I C 1.467 177.567 176.117 -0.028 0.000 1.018 188 I CA -0.323 60.941 61.300 -0.059 0.000 1.260 188 I CB 1.759 39.650 38.000 -0.183 0.000 1.390 188 I HN 0.567 nan 8.210 nan 0.000 0.475 189 S N 5.741 121.452 115.700 0.017 0.000 2.388 189 S HA 0.066 4.753 4.470 0.361 0.000 0.223 189 S C 0.566 175.181 174.600 0.025 0.000 1.034 189 S CA 0.952 59.174 58.200 0.035 0.000 0.963 189 S CB 0.222 63.471 63.200 0.081 0.000 0.827 189 S HN 0.694 nan 8.310 nan 0.000 0.481 190 K N -0.341 120.097 120.400 0.064 0.000 2.598 190 K HA 0.464 5.001 4.320 0.361 0.000 0.271 190 K C -2.216 174.487 176.600 0.171 0.000 0.947 190 K CA -0.558 55.755 56.287 0.043 0.000 0.854 190 K CB 1.137 33.571 32.500 -0.111 0.000 1.401 190 K HN 0.227 nan 8.250 nan 0.000 0.415 191 I N 3.196 123.841 120.570 0.124 0.000 2.533 191 I HA 0.339 4.726 4.170 0.361 0.000 0.290 191 I C -1.547 174.714 176.117 0.240 0.000 1.056 191 I CA -0.823 60.599 61.300 0.204 0.000 1.057 191 I CB 2.076 40.137 38.000 0.102 0.000 1.240 191 I HN 0.613 nan 8.210 nan 0.000 0.423 192 Y N 4.992 125.446 120.300 0.257 0.000 2.373 192 Y HA 0.612 5.378 4.550 0.361 0.000 0.327 192 Y C 0.098 176.091 175.900 0.155 0.000 1.036 192 Y CA -0.673 57.554 58.100 0.211 0.000 1.265 192 Y CB 1.609 40.281 38.460 0.353 0.000 1.108 192 Y HN 0.589 nan 8.280 nan 0.000 0.471 193 G N 3.258 112.180 108.800 0.203 0.000 2.367 193 G HA2 0.380 4.556 3.960 0.361 0.000 0.314 193 G HA3 0.380 4.556 3.960 0.361 0.000 0.314 193 G C -1.617 173.405 174.900 0.204 0.000 1.130 193 G CA -0.338 44.877 45.100 0.192 0.000 0.864 193 G HN 0.532 nan 8.290 nan 0.000 0.486 194 D N 0.457 120.975 120.400 0.196 0.000 2.476 194 D HA 0.247 5.104 4.640 0.361 0.000 0.251 194 D C 0.807 177.164 176.300 0.095 0.000 1.291 194 D CA -0.610 53.492 54.000 0.170 0.000 0.939 194 D CB 1.387 42.311 40.800 0.207 0.000 1.221 194 D HN 0.246 nan 8.370 nan 0.000 0.567 195 S N 1.131 116.874 115.700 0.072 0.000 2.622 195 S HA 0.044 4.731 4.470 0.361 0.000 0.236 195 S C 1.255 175.875 174.600 0.033 0.000 0.956 195 S CA 0.085 58.312 58.200 0.046 0.000 0.971 195 S CB -0.156 63.069 63.200 0.043 0.000 0.782 195 S HN 0.276 nan 8.310 nan 0.000 0.468 196 S N 0.669 116.393 115.700 0.040 0.000 2.503 196 S HA 0.427 5.113 4.470 0.361 0.000 0.215 196 S C 0.287 174.896 174.600 0.016 0.000 1.003 196 S CA -0.464 57.753 58.200 0.028 0.000 0.910 196 S CB -0.242 62.980 63.200 0.037 0.000 0.790 196 S HN 0.502 nan 8.310 nan 0.000 0.514 197 L N 0.489 121.721 121.223 0.015 0.000 2.388 197 L HA 0.797 5.354 4.340 0.361 0.000 0.264 197 L C 0.084 176.949 176.870 -0.008 0.000 0.998 197 L CA -0.483 54.357 54.840 0.001 0.000 0.817 197 L CB 2.210 44.269 42.059 0.001 0.000 1.338 197 L HN 0.379 nan 8.230 nan 0.000 0.414 198 G N 0.299 109.087 108.800 -0.020 0.000 2.550 198 G HA2 0.382 4.559 3.960 0.361 0.000 0.293 198 G HA3 0.382 4.559 3.960 0.361 0.000 0.293 198 G C 0.131 175.009 174.900 -0.036 0.000 1.402 198 G CA -0.462 44.620 45.100 -0.030 0.000 0.784 198 G HN 0.236 nan 8.290 nan 0.000 0.482 199 V N 1.093 120.981 119.914 -0.044 0.000 2.469 199 V HA -0.191 4.146 4.120 0.361 0.000 0.251 199 V C 3.184 179.250 176.094 -0.047 0.000 1.064 199 V CA 2.928 65.201 62.300 -0.046 0.000 1.066 199 V CB -0.518 31.274 31.823 -0.053 0.000 0.667 199 V HN 0.982 nan 8.190 nan 0.000 0.461 200 S N 0.315 115.983 115.700 -0.054 0.000 2.440 200 S HA -0.247 4.439 4.470 0.361 0.000 0.240 200 S C 1.895 176.469 174.600 -0.043 0.000 1.014 200 S CA 1.771 59.938 58.200 -0.056 0.000 0.980 200 S CB -0.645 62.517 63.200 -0.063 0.000 0.775 200 S HN 0.468 nan 8.310 nan 0.000 0.499 201 L N 1.793 122.995 121.223 -0.035 0.000 2.012 201 L HA -0.013 4.544 4.340 0.361 0.000 0.210 201 L C 2.458 179.313 176.870 -0.025 0.000 1.073 201 L CA 1.641 56.465 54.840 -0.027 0.000 0.748 201 L CB -0.618 41.428 42.059 -0.023 0.000 0.891 201 L HN 0.265 nan 8.230 nan 0.000 0.431 202 V N -1.294 118.604 119.914 -0.027 0.000 2.453 202 V HA -0.198 4.138 4.120 0.361 0.000 0.247 202 V C 2.381 178.461 176.094 -0.023 0.000 1.048 202 V CA 1.896 64.183 62.300 -0.023 0.000 1.049 202 V CB -1.114 30.695 31.823 -0.023 0.000 0.672 202 V HN 0.515 nan 8.190 nan 0.000 0.457 203 T N -0.485 114.050 114.554 -0.032 0.000 2.777 203 T HA -0.200 4.367 4.350 0.361 0.000 0.266 203 T C 2.138 176.819 174.700 -0.032 0.000 1.040 203 T CA 1.891 63.970 62.100 -0.036 0.000 1.141 203 T CB -0.300 68.535 68.868 -0.054 0.000 0.868 203 T HN 0.489 nan 8.240 nan 0.000 0.444 204 S N 0.911 116.591 115.700 -0.033 0.000 2.383 204 S HA -0.019 4.667 4.470 0.361 0.000 0.227 204 S C 2.392 176.981 174.600 -0.019 0.000 1.026 204 S CA 1.179 59.362 58.200 -0.028 0.000 0.981 204 S CB -0.519 62.664 63.200 -0.028 0.000 0.818 204 S HN 0.508 nan 8.310 nan 0.000 0.472 205 A N 0.769 123.579 122.820 -0.016 0.000 1.902 205 A HA -0.008 4.529 4.320 0.361 0.000 0.217 205 A C 2.318 179.899 177.584 -0.006 0.000 1.181 205 A CA 1.795 53.826 52.037 -0.010 0.000 0.623 205 A CB -0.999 17.996 19.000 -0.009 0.000 0.818 205 A HN 0.453 nan 8.150 nan 0.000 0.443 206 V N 0.169 120.079 119.914 -0.005 0.000 2.358 206 V HA -0.241 4.096 4.120 0.361 0.000 0.246 206 V C 2.364 178.459 176.094 0.002 0.000 1.047 206 V CA 2.229 64.531 62.300 0.002 0.000 1.035 206 V CB -0.628 31.198 31.823 0.006 0.000 0.658 206 V HN 0.532 nan 8.190 nan 0.000 0.452 207 K N -0.180 120.216 120.400 -0.006 0.000 2.209 207 K HA -0.214 4.323 4.320 0.361 0.000 0.204 207 K C 1.818 178.415 176.600 -0.004 0.000 1.048 207 K CA 1.691 57.973 56.287 -0.007 0.000 0.940 207 K CB -0.170 32.319 32.500 -0.018 0.000 0.729 207 K HN 0.558 nan 8.250 nan 0.000 0.451 208 D N 0.599 120.996 120.400 -0.005 0.000 2.120 208 D HA -0.051 4.805 4.640 0.361 0.000 0.202 208 D C 1.819 178.120 176.300 0.001 0.000 0.972 208 D CA 1.103 55.101 54.000 -0.003 0.000 0.837 208 D CB 0.058 40.855 40.800 -0.004 0.000 0.989 208 D HN 0.105 nan 8.370 nan 0.000 0.469 209 A N 0.020 122.842 122.820 0.003 0.000 1.978 209 A HA -0.074 4.462 4.320 0.361 0.000 0.220 209 A C 2.091 179.681 177.584 0.009 0.000 1.170 209 A CA 1.072 53.112 52.037 0.006 0.000 0.636 209 A CB -0.575 18.430 19.000 0.008 0.000 0.810 209 A HN 0.424 nan 8.150 nan 0.000 0.448 210 L N -1.005 120.224 121.223 0.009 0.000 2.693 210 L HA 0.121 4.678 4.340 0.361 0.000 0.235 210 L C 0.235 177.110 176.870 0.009 0.000 1.127 210 L CA 0.075 54.921 54.840 0.011 0.000 0.914 210 L CB 0.088 42.157 42.059 0.017 0.000 1.193 210 L HN 0.245 nan 8.230 nan 0.000 0.502 211 S N 1.581 117.284 115.700 0.005 0.000 3.484 211 S HA -0.145 4.541 4.470 0.361 0.000 0.384 211 S C 0.008 174.611 174.600 0.004 0.000 0.932 211 S CA 0.429 58.631 58.200 0.004 0.000 1.293 211 S CB -1.587 61.616 63.200 0.004 0.000 0.919 211 S HN 0.265 nan 8.310 nan 0.000 0.540 212 L N 0.474 121.698 121.223 0.003 0.000 2.344 212 L HA 0.761 5.318 4.340 0.361 0.000 0.272 212 L C 0.811 177.679 176.870 -0.003 0.000 1.035 212 L CA -0.930 53.912 54.840 0.003 0.000 0.807 212 L CB 1.036 43.098 42.059 0.005 0.000 1.237 212 L HN 0.427 nan 8.230 nan 0.000 0.442 213 A N 1.884 124.703 122.820 -0.001 0.000 2.548 213 A HA 0.124 4.661 4.320 0.361 0.000 0.247 213 A C 0.412 177.986 177.584 -0.017 0.000 1.067 213 A CA -0.236 51.797 52.037 -0.006 0.000 0.757 213 A CB -0.093 18.906 19.000 -0.002 0.000 0.996 213 A HN 0.633 nan 8.150 nan 0.000 0.504 214 R N 2.665 123.153 120.500 -0.020 0.000 4.559 214 R HA 0.075 4.631 4.340 0.361 0.000 0.177 214 R C 0.279 176.554 176.300 -0.041 0.000 1.875 214 R CA 0.770 56.852 56.100 -0.031 0.000 1.509 214 R CB -1.504 28.781 30.300 -0.026 0.000 1.395 214 R HN 0.900 nan 8.270 nan 0.000 0.830 215 T N -4.183 110.341 114.554 -0.050 0.000 2.812 215 T HA 0.260 4.826 4.350 0.361 0.000 0.294 215 T C 0.908 175.551 174.700 -0.096 0.000 1.159 215 T CA -0.996 61.065 62.100 -0.065 0.000 1.008 215 T CB 1.875 70.715 68.868 -0.047 0.000 1.289 215 T HN -0.039 nan 8.240 nan 0.000 0.514 216 K N 0.588 120.916 120.400 -0.121 0.000 2.209 216 K HA 0.124 4.661 4.320 0.361 0.000 0.204 216 K C 2.205 178.705 176.600 -0.168 0.000 1.048 216 K CA 2.035 58.215 56.287 -0.178 0.000 0.940 216 K CB -1.149 31.242 32.500 -0.182 0.000 0.729 216 K HN 0.756 nan 8.250 nan 0.000 0.451 217 G N -0.447 108.322 108.800 -0.052 0.000 2.469 217 G HA2 -0.279 3.897 3.960 0.361 0.000 0.220 217 G HA3 -0.279 3.897 3.960 0.361 0.000 0.220 217 G C 1.379 176.306 174.900 0.046 0.000 1.136 217 G CA 1.305 46.433 45.100 0.047 0.000 0.759 217 G HN 0.496 nan 8.290 nan 0.000 0.562 218 S N 0.533 116.219 115.700 -0.024 0.000 2.575 218 S HA 0.094 4.780 4.470 0.361 0.000 0.215 218 S C 2.215 176.769 174.600 -0.075 0.000 0.966 218 S CA 0.913 59.106 58.200 -0.012 0.000 0.911 218 S CB 0.133 63.327 63.200 -0.009 0.000 0.780 218 S HN 0.513 nan 8.310 nan 0.000 0.514 219 S N 1.170 116.735 115.700 -0.225 0.000 2.382 219 S HA -0.141 4.545 4.470 0.361 0.000 0.228 219 S C 1.552 175.985 174.600 -0.278 0.000 1.027 219 S CA 0.700 58.715 58.200 -0.309 0.000 0.991 219 S CB -1.011 61.905 63.200 -0.473 0.000 0.823 219 S HN 0.566 nan 8.310 nan 0.000 0.469 220 Y N 1.645 121.961 120.300 0.028 0.000 2.200 220 Y HA 0.121 4.873 4.550 0.336 0.000 0.290 220 Y C 2.473 178.409 175.900 0.060 0.000 1.137 220 Y CA 0.491 58.618 58.100 0.045 0.000 1.163 220 Y CB -0.792 37.700 38.460 0.053 0.000 0.988 220 Y HN 0.226 nan 8.280 nan 0.000 0.518 221 L N -0.373 120.957 121.223 0.179 0.000 1.994 221 L HA -0.249 4.308 4.340 0.361 0.000 0.208 221 L C 2.520 179.453 176.870 0.104 0.000 1.071 221 L CA 1.649 56.571 54.840 0.137 0.000 0.745 221 L CB -0.663 41.454 42.059 0.097 0.000 0.892 221 L HN 0.301 nan 8.230 nan 0.000 0.431 222 A N -0.243 122.608 122.820 0.051 0.000 1.883 222 A HA -0.280 4.257 4.320 0.361 0.000 0.217 222 A C 1.891 179.498 177.584 0.039 0.000 1.186 222 A CA 2.115 54.169 52.037 0.029 0.000 0.624 222 A CB -0.763 18.229 19.000 -0.013 0.000 0.822 222 A HN 0.535 nan 8.150 nan 0.000 0.444 223 D N 0.025 120.446 120.400 0.035 0.000 2.117 223 D HA -0.128 4.728 4.640 0.361 0.000 0.197 223 D C 1.307 177.653 176.300 0.076 0.000 0.987 223 D CA 1.402 55.424 54.000 0.038 0.000 0.829 223 D CB -0.407 40.416 40.800 0.038 0.000 0.961 223 D HN 0.386 nan 8.370 nan 0.000 0.460 224 D N 0.463 120.953 120.400 0.151 0.000 2.144 224 D HA -0.072 4.784 4.640 0.361 0.000 0.199 224 D C 2.320 178.758 176.300 0.231 0.000 0.984 224 D CA 0.326 54.471 54.000 0.241 0.000 0.834 224 D CB -0.111 40.886 40.800 0.327 0.000 0.955 224 D HN 0.301 nan 8.370 nan 0.000 0.465 225 I N 0.574 121.248 120.570 0.173 0.000 2.202 225 I HA -0.211 4.175 4.170 0.361 0.000 0.242 225 I C 2.403 178.564 176.117 0.074 0.000 1.091 225 I CA 0.696 62.083 61.300 0.144 0.000 1.368 225 I CB -0.114 37.951 38.000 0.108 0.000 1.058 225 I HN -0.051 nan 8.210 nan 0.000 0.410 226 I N 0.704 121.296 120.570 0.036 0.000 2.179 226 I HA -0.297 4.090 4.170 0.361 0.000 0.242 226 I C 2.520 178.606 176.117 -0.052 0.000 1.088 226 I CA 1.629 62.926 61.300 -0.005 0.000 1.357 226 I CB -0.263 37.727 38.000 -0.016 0.000 1.051 226 I HN 0.134 nan 8.210 nan 0.000 0.409 227 I N 0.202 120.716 120.570 -0.094 0.000 2.163 227 I HA -0.314 4.073 4.170 0.361 0.000 0.243 227 I C 1.447 177.335 176.117 -0.381 0.000 1.085 227 I CA 1.698 62.850 61.300 -0.246 0.000 1.347 227 I CB -0.443 37.356 38.000 -0.335 0.000 1.044 227 I HN 0.316 nan 8.210 nan 0.000 0.408 228 H N 0.124 119.051 119.070 -0.238 0.000 2.568 228 H HA 0.108 4.858 4.556 0.323 0.000 0.302 228 H C 1.572 176.830 175.328 -0.118 0.000 1.065 228 H CA -0.224 55.649 56.048 -0.292 0.000 1.140 228 H CB -0.120 29.183 29.762 -0.764 0.000 1.474 228 H HN 0.277 nan 8.280 nan 0.000 0.545 229 R N 0.719 121.220 120.500 0.001 0.000 2.159 229 R HA -0.116 4.441 4.340 0.361 0.000 0.237 229 R C 0.851 177.169 176.300 0.030 0.000 1.131 229 R CA 1.352 57.467 56.100 0.026 0.000 0.982 229 R CB -0.180 30.123 30.300 0.004 0.000 0.868 229 R HN 0.220 nan 8.270 nan 0.000 0.453 230 K N 0.361 120.770 120.400 0.015 0.000 2.379 230 K HA 0.036 4.573 4.320 0.361 0.000 0.194 230 K C 0.028 176.653 176.600 0.043 0.000 1.031 230 K CA 0.214 56.513 56.287 0.019 0.000 1.037 230 K CB 0.343 32.843 32.500 -0.000 0.000 0.824 230 K HN 0.113 nan 8.250 nan 0.000 0.516 231 D N 1.206 121.650 120.400 0.073 0.000 2.467 231 D HA 0.082 4.939 4.640 0.361 0.000 0.220 231 D C 0.177 176.556 176.300 0.133 0.000 1.103 231 D CA -0.099 53.965 54.000 0.107 0.000 0.886 231 D CB 0.516 41.406 40.800 0.150 0.000 1.025 231 D HN 0.007 nan 8.370 nan 0.000 0.514 232 N N 3.377 122.131 118.700 0.091 0.000 2.069 232 N HA -0.176 4.780 4.740 0.361 0.000 0.191 232 N C 1.166 176.726 175.510 0.084 0.000 1.031 232 N CA 0.960 54.057 53.050 0.079 0.000 0.852 232 N CB -0.181 38.336 38.487 0.050 0.000 1.018 232 N HN 0.578 nan 8.380 nan 0.000 0.423 233 N N 0.242 118.989 118.700 0.079 0.000 2.091 233 N HA -0.236 4.721 4.740 0.361 0.000 0.193 233 N C 1.790 177.336 175.510 0.058 0.000 1.021 233 N CA 1.235 54.320 53.050 0.059 0.000 0.862 233 N CB -0.293 38.230 38.487 0.060 0.000 1.018 233 N HN 0.336 nan 8.380 nan 0.000 0.429 234 Y N 1.678 121.968 120.300 -0.017 0.000 2.184 234 Y HA -0.057 4.539 4.550 0.075 0.000 0.290 234 Y C 2.073 177.938 175.900 -0.058 0.000 1.129 234 Y CA 1.098 59.157 58.100 -0.069 0.000 1.144 234 Y CB -0.170 38.218 38.460 -0.120 0.000 0.995 234 Y HN -0.019 nan 8.280 nan 0.000 0.513 235 L N 0.186 121.561 121.223 0.254 0.000 2.042 235 L HA -0.250 4.307 4.340 0.361 0.000 0.210 235 L C 2.450 179.336 176.870 0.027 0.000 1.076 235 L CA 1.679 56.619 54.840 0.166 0.000 0.749 235 L CB -0.621 41.526 42.059 0.146 0.000 0.893 235 L HN 0.130 nan 8.230 nan 0.000 0.432 236 K N -0.024 120.381 120.400 0.009 0.000 2.063 236 K HA -0.196 4.340 4.320 0.361 0.000 0.208 236 K C 2.206 178.769 176.600 -0.062 0.000 1.048 236 K CA 1.438 57.714 56.287 -0.018 0.000 0.928 236 K CB -0.026 32.467 32.500 -0.011 0.000 0.713 236 K HN 0.242 nan 8.250 nan 0.000 0.442 237 Q N -0.673 119.052 119.800 -0.126 0.000 2.269 237 Q HA -0.026 4.530 4.340 0.361 0.000 0.201 237 Q C 2.056 177.928 176.000 -0.214 0.000 0.946 237 Q CA 0.893 56.591 55.803 -0.174 0.000 0.877 237 Q CB -0.006 28.593 28.738 -0.232 0.000 0.963 237 Q HN 0.144 nan 8.270 nan 0.000 0.472 238 R N 0.641 120.985 120.500 -0.260 0.000 2.052 238 R HA 0.066 4.623 4.340 0.361 0.000 0.224 238 R C 0.250 176.514 176.300 -0.060 0.000 1.149 238 R CA 0.321 56.300 56.100 -0.201 0.000 0.962 238 R CB -0.289 29.905 30.300 -0.177 0.000 0.856 238 R HN 0.036 nan 8.270 nan 0.000 0.433 239 I N 2.584 123.144 120.570 -0.016 0.000 2.752 239 I HA -0.135 4.251 4.170 0.361 0.000 0.286 239 I C 0.806 176.918 176.117 -0.008 0.000 1.180 239 I CA 0.397 61.702 61.300 0.007 0.000 1.404 239 I CB 0.252 38.266 38.000 0.022 0.000 1.389 239 I HN 0.421 nan 8.210 nan 0.000 0.549 240 N N 4.601 123.299 118.700 -0.002 0.000 2.212 240 N HA -0.298 4.658 4.740 0.361 0.000 0.181 240 N C 0.376 175.880 175.510 -0.009 0.000 0.861 240 N CA 2.378 55.425 53.050 -0.005 0.000 0.898 240 N CB -0.290 38.199 38.487 0.003 0.000 1.038 240 N HN 0.733 nan 8.380 nan 0.000 0.875 241 D N -3.117 117.281 120.400 -0.004 0.000 3.914 241 D HA -0.019 4.837 4.640 0.361 0.000 0.368 241 D C -0.607 175.693 176.300 0.000 0.000 1.605 241 D CA 0.112 54.109 54.000 -0.005 0.000 0.896 241 D CB -0.482 40.315 40.800 -0.006 0.000 1.465 241 D HN 0.376 nan 8.370 nan 0.000 0.553 242 E N 0.306 120.506 120.200 0.000 0.000 3.680 242 E HA -0.295 4.272 4.350 0.361 0.000 0.309 242 E C -0.839 175.763 176.600 0.004 0.000 0.793 242 E CA 1.381 57.782 56.400 0.003 0.000 1.083 242 E CB -1.416 28.286 29.700 0.004 0.000 1.548 242 E HN 0.600 nan 8.360 nan 0.000 0.456 243 N N 0.144 118.847 118.700 0.004 0.000 2.686 243 N HA -0.243 4.713 4.740 0.361 0.000 0.261 243 N C 0.006 175.523 175.510 0.010 0.000 1.001 243 N CA 0.799 53.853 53.050 0.008 0.000 0.764 243 N CB -0.380 38.111 38.487 0.006 0.000 0.898 243 N HN 0.373 nan 8.380 nan 0.000 0.544 244 K N 0.223 120.630 120.400 0.012 0.000 2.525 244 K HA 0.036 4.573 4.320 0.361 0.000 0.192 244 K C 1.641 178.251 176.600 0.017 0.000 1.029 244 K CA 0.198 56.493 56.287 0.013 0.000 1.029 244 K CB 0.126 32.633 32.500 0.013 0.000 0.814 244 K HN 0.472 nan 8.250 nan 0.000 0.503 245 I N 0.707 121.289 120.570 0.020 0.000 2.300 245 I HA -0.387 4.000 4.170 0.361 0.000 0.252 245 I C 1.949 178.080 176.117 0.023 0.000 1.119 245 I CA 1.177 62.493 61.300 0.027 0.000 1.384 245 I CB -0.365 37.652 38.000 0.029 0.000 1.062 245 I HN 0.123 nan 8.210 nan 0.000 0.426 246 S N 0.762 116.472 115.700 0.017 0.000 2.345 246 S HA -0.143 4.543 4.470 0.361 0.000 0.220 246 S C 2.069 176.677 174.600 0.013 0.000 1.031 246 S CA 1.432 59.641 58.200 0.014 0.000 0.996 246 S CB -0.320 62.886 63.200 0.011 0.000 0.882 246 S HN 0.513 nan 8.310 nan 0.000 0.445 247 I N 2.488 123.065 120.570 0.012 0.000 2.226 247 I HA -0.165 4.222 4.170 0.361 0.000 0.245 247 I C 2.232 178.356 176.117 0.012 0.000 1.100 247 I CA 1.491 62.797 61.300 0.010 0.000 1.374 247 I CB -0.220 37.786 38.000 0.009 0.000 1.057 247 I HN 0.269 nan 8.210 nan 0.000 0.413 248 V N -1.360 118.564 119.914 0.016 0.000 2.307 248 V HA -0.204 4.133 4.120 0.361 0.000 0.245 248 V C 2.361 178.466 176.094 0.018 0.000 1.045 248 V CA 2.307 64.618 62.300 0.018 0.000 1.024 248 V CB -1.918 29.921 31.823 0.026 0.000 0.651 248 V HN 0.429 nan 8.190 nan 0.000 0.449 249 T N 0.105 114.671 114.554 0.020 0.000 2.881 249 T HA -0.177 4.390 4.350 0.361 0.000 0.270 249 T C 1.779 176.486 174.700 0.011 0.000 1.068 249 T CA 1.968 64.079 62.100 0.018 0.000 1.131 249 T CB -0.281 68.600 68.868 0.021 0.000 0.871 249 T HN 0.786 nan 8.240 nan 0.000 0.479 250 E N 0.533 120.739 120.200 0.010 0.000 2.076 250 E HA 0.013 4.579 4.350 0.361 0.000 0.190 250 E C 2.377 178.980 176.600 0.004 0.000 0.979 250 E CA 0.737 57.141 56.400 0.007 0.000 0.807 250 E CB -0.127 29.577 29.700 0.006 0.000 0.761 250 E HN 0.465 nan 8.360 nan 0.000 0.454 251 A N 0.916 123.739 122.820 0.005 0.000 1.873 251 A HA -0.144 4.393 4.320 0.361 0.000 0.215 251 A C 2.199 179.783 177.584 0.000 0.000 1.186 251 A CA 1.316 53.355 52.037 0.002 0.000 0.616 251 A CB -0.456 18.546 19.000 0.003 0.000 0.823 251 A HN 0.257 nan 8.150 nan 0.000 0.442 252 M N -0.104 119.497 119.600 0.002 0.000 2.065 252 M HA -0.193 4.503 4.480 0.361 0.000 0.259 252 M C 1.804 178.101 176.300 -0.004 0.000 1.069 252 M CA 1.611 56.911 55.300 -0.001 0.000 1.110 252 M CB -0.706 31.896 32.600 0.003 0.000 1.328 252 M HN 0.409 nan 8.290 nan 0.000 0.405 253 N N 0.257 118.956 118.700 -0.002 0.000 2.205 253 N HA -0.190 4.767 4.740 0.361 0.000 0.186 253 N C 1.514 177.020 175.510 -0.007 0.000 1.015 253 N CA 1.257 54.304 53.050 -0.004 0.000 0.862 253 N CB -0.400 38.087 38.487 -0.001 0.000 0.986 253 N HN 0.501 nan 8.380 nan 0.000 0.429 254 E N 0.802 120.999 120.200 -0.005 0.000 2.017 254 E HA -0.114 4.453 4.350 0.361 0.000 0.193 254 E C 1.905 178.499 176.600 -0.010 0.000 0.997 254 E CA 1.187 57.583 56.400 -0.007 0.000 0.804 254 E CB -0.061 29.637 29.700 -0.005 0.000 0.757 254 E HN 0.284 nan 8.360 nan 0.000 0.448 255 A N 1.156 123.970 122.820 -0.011 0.000 1.883 255 A HA -0.200 4.337 4.320 0.361 0.000 0.217 255 A C 2.273 179.846 177.584 -0.018 0.000 1.186 255 A CA 1.547 53.576 52.037 -0.014 0.000 0.624 255 A CB -0.893 18.098 19.000 -0.014 0.000 0.822 255 A HN 0.341 nan 8.150 nan 0.000 0.444 256 L N -1.411 119.802 121.223 -0.017 0.000 2.042 256 L HA -0.208 4.349 4.340 0.361 0.000 0.210 256 L C 2.811 179.666 176.870 -0.024 0.000 1.076 256 L CA 1.849 56.676 54.840 -0.021 0.000 0.749 256 L CB -0.464 41.584 42.059 -0.018 0.000 0.893 256 L HN 0.417 nan 8.230 nan 0.000 0.432 257 R N 0.462 120.949 120.500 -0.021 0.000 2.120 257 R HA -0.214 4.342 4.340 0.361 0.000 0.234 257 R C 2.354 178.637 176.300 -0.029 0.000 1.123 257 R CA 1.581 57.666 56.100 -0.024 0.000 0.975 257 R CB -0.039 30.251 30.300 -0.017 0.000 0.866 257 R HN 0.216 nan 8.270 nan 0.000 0.446 258 K N 0.202 120.587 120.400 -0.024 0.000 2.155 258 K HA -0.060 4.476 4.320 0.361 0.000 0.203 258 K C 1.925 178.507 176.600 -0.030 0.000 1.052 258 K CA 0.851 57.124 56.287 -0.024 0.000 0.948 258 K CB 0.049 32.539 32.500 -0.017 0.000 0.728 258 K HN 0.165 nan 8.250 nan 0.000 0.448 259 L N 0.964 122.169 121.223 -0.031 0.000 2.046 259 L HA -0.173 4.384 4.340 0.361 0.000 0.208 259 L C 2.222 179.064 176.870 -0.048 0.000 1.077 259 L CA 1.472 56.291 54.840 -0.035 0.000 0.747 259 L CB -0.367 41.672 42.059 -0.032 0.000 0.896 259 L HN 0.287 nan 8.230 nan 0.000 0.432 260 E N -0.538 119.630 120.200 -0.054 0.000 2.077 260 E HA -0.234 4.332 4.350 0.361 0.000 0.193 260 E C 2.267 178.808 176.600 -0.099 0.000 0.989 260 E CA 0.830 57.183 56.400 -0.079 0.000 0.800 260 E CB -0.065 29.586 29.700 -0.082 0.000 0.746 260 E HN 0.439 nan 8.360 nan 0.000 0.452 261 Q N 0.576 120.329 119.800 -0.078 0.000 2.084 261 Q HA -0.162 4.395 4.340 0.361 0.000 0.202 261 Q C 2.209 178.170 176.000 -0.065 0.000 0.978 261 Q CA 1.191 56.949 55.803 -0.074 0.000 0.844 261 Q CB -0.287 28.423 28.738 -0.047 0.000 0.898 261 Q HN 0.047 nan 8.270 nan 0.000 0.426 262 R N 0.583 121.050 120.500 -0.054 0.000 2.073 262 R HA -0.093 4.464 4.340 0.361 0.000 0.234 262 R C 2.169 178.424 176.300 -0.075 0.000 1.134 262 R CA 1.490 57.560 56.100 -0.050 0.000 0.952 262 R CB -0.841 29.439 30.300 -0.034 0.000 0.850 262 R HN 0.103 nan 8.270 nan 0.000 0.433 263 V N 1.021 120.886 119.914 -0.081 0.000 2.295 263 V HA -0.238 4.099 4.120 0.361 0.000 0.246 263 V C 2.412 178.444 176.094 -0.104 0.000 1.049 263 V CA 2.012 64.252 62.300 -0.099 0.000 1.024 263 V CB -0.554 31.216 31.823 -0.088 0.000 0.648 263 V HN 0.287 nan 8.190 nan 0.000 0.447 264 L N 0.426 121.585 121.223 -0.107 0.000 2.083 264 L HA -0.179 4.378 4.340 0.361 0.000 0.209 264 L C 2.575 179.413 176.870 -0.053 0.000 1.083 264 L CA 1.809 56.589 54.840 -0.101 0.000 0.752 264 L CB -0.805 41.137 42.059 -0.195 0.000 0.899 264 L HN 0.459 nan 8.230 nan 0.000 0.433 265 N N -0.160 118.504 118.700 -0.059 0.000 2.142 265 N HA -0.153 4.803 4.740 0.361 0.000 0.186 265 N C 1.662 177.139 175.510 -0.055 0.000 1.023 265 N CA 1.971 54.998 53.050 -0.038 0.000 0.852 265 N CB 0.103 38.569 38.487 -0.035 0.000 0.998 265 N HN 0.240 nan 8.380 nan 0.000 0.424 266 T N 1.757 116.239 114.554 -0.119 0.000 2.857 266 T HA 0.038 4.604 4.350 0.361 0.000 0.266 266 T C 2.070 176.750 174.700 -0.034 0.000 1.048 266 T CA 0.285 62.249 62.100 -0.226 0.000 1.139 266 T CB -0.088 68.555 68.868 -0.376 0.000 0.874 266 T HN 0.159 nan 8.240 nan 0.000 0.455 267 L N 1.340 122.545 121.223 -0.029 0.000 2.129 267 L HA -0.165 4.391 4.340 0.361 0.000 0.212 267 L C 2.146 179.139 176.870 0.204 0.000 1.087 267 L CA 1.358 56.221 54.840 0.039 0.000 0.757 267 L CB -0.675 41.381 42.059 -0.006 0.000 0.896 267 L HN 0.411 nan 8.230 nan 0.000 0.434 268 N N -0.667 118.111 118.700 0.131 0.000 2.519 268 N HA -0.165 4.791 4.740 0.361 0.000 0.186 268 N C 1.162 176.759 175.510 0.144 0.000 1.062 268 N CA 0.335 53.465 53.050 0.133 0.000 0.910 268 N CB 0.107 38.640 38.487 0.077 0.000 0.958 268 N HN 0.346 nan 8.380 nan 0.000 0.445 269 E N -0.013 120.293 120.200 0.177 0.000 2.442 269 E HA 0.059 4.626 4.350 0.361 0.000 0.195 269 E C -0.246 176.339 176.600 -0.026 0.000 1.030 269 E CA 0.416 56.853 56.400 0.062 0.000 0.869 269 E CB 0.222 29.919 29.700 -0.006 0.000 0.857 269 E HN 0.234 nan 8.360 nan 0.000 0.505 270 F N 0.641 120.653 119.950 0.103 0.000 2.483 270 F HA 0.396 5.140 4.527 0.362 0.000 0.329 270 F C 0.641 176.601 175.800 0.267 0.000 1.064 270 F CA -0.857 57.248 58.000 0.175 0.000 0.986 270 F CB 1.589 40.671 39.000 0.136 0.000 1.218 270 F HN -0.300 nan 8.300 nan 0.000 0.484 271 S N -1.062 114.900 115.700 0.437 0.000 2.552 271 S HA 0.581 5.268 4.470 0.361 0.000 0.272 271 S C -0.105 174.564 174.600 0.115 0.000 1.150 271 S CA -0.503 57.819 58.200 0.204 0.000 0.849 271 S CB 1.275 64.532 63.200 0.094 0.000 1.113 271 S HN 1.703 nan 8.310 nan 0.000 0.458 272 G N 0.363 109.096 108.800 -0.111 0.000 2.179 272 G HA2 -0.235 3.941 3.960 0.361 0.000 0.260 272 G HA3 -0.235 3.941 3.960 0.361 0.000 0.260 272 G C -0.106 174.777 174.900 -0.027 0.000 0.977 272 G CA 0.527 45.585 45.100 -0.070 0.000 0.641 272 G HN 1.801 nan 8.290 nan 0.000 0.533 273 Y N 0.108 120.468 120.300 0.100 0.000 2.397 273 Y HA 0.537 5.304 4.550 0.362 0.000 0.335 273 Y C 1.469 177.424 175.900 0.091 0.000 1.213 273 Y CA -0.095 58.070 58.100 0.107 0.000 1.391 273 Y CB 0.593 39.117 38.460 0.107 0.000 1.293 273 Y HN 0.233 nan 8.280 nan 0.000 0.557 274 T N -2.231 112.476 114.554 0.256 0.000 3.001 274 T HA 0.277 4.844 4.350 0.361 0.000 0.251 274 T C -0.334 174.339 174.700 -0.046 0.000 1.040 274 T CA 0.227 62.384 62.100 0.095 0.000 0.985 274 T CB -0.434 68.510 68.868 0.125 0.000 1.011 274 T HN 0.760 nan 8.240 nan 0.000 0.509 275 H N -0.445 118.769 119.070 0.239 0.000 2.961 275 H HA 0.764 5.536 4.556 0.360 0.000 0.371 275 H C -1.344 174.093 175.328 0.182 0.000 1.190 275 H CA -0.812 55.380 56.048 0.240 0.000 1.138 275 H CB 2.166 32.086 29.762 0.263 0.000 1.816 275 H HN 0.037 nan 8.280 nan 0.000 0.551 276 V N 2.390 122.433 119.914 0.214 0.000 2.789 276 V HA 0.461 4.797 4.120 0.361 0.000 0.311 276 V C -0.561 175.384 176.094 -0.250 0.000 1.073 276 V CA -0.718 61.529 62.300 -0.089 0.000 0.921 276 V CB 2.055 33.782 31.823 -0.159 0.000 1.009 276 V HN 0.755 nan 8.190 nan 0.000 0.426 277 M N 4.380 123.820 119.600 -0.266 0.000 2.386 277 M HA 0.762 5.458 4.480 0.361 0.000 0.293 277 M C -2.143 174.004 176.300 -0.255 0.000 1.120 277 M CA -0.501 54.661 55.300 -0.229 0.000 0.909 277 M CB 2.171 34.708 32.600 -0.106 0.000 1.661 277 M HN 0.453 nan 8.290 nan 0.000 0.452 278 V N 6.285 126.065 119.914 -0.222 0.000 2.409 278 V HA 0.612 4.948 4.120 0.361 0.000 0.291 278 V C -0.187 175.871 176.094 -0.060 0.000 1.020 278 V CA -0.554 61.672 62.300 -0.123 0.000 0.848 278 V CB 1.297 33.087 31.823 -0.056 0.000 0.990 278 V HN 0.881 nan 8.190 nan 0.000 0.430 279 I N 1.303 121.841 120.570 -0.053 0.000 3.457 279 I HA 1.095 5.482 4.170 0.361 0.000 0.307 279 I C 0.260 176.358 176.117 -0.032 0.000 1.138 279 I CA -0.797 60.483 61.300 -0.032 0.000 0.974 279 I CB 2.271 40.252 38.000 -0.032 0.000 1.324 279 I HN 0.981 nan 8.210 nan 0.000 0.485 280 G N 0.268 109.050 108.800 -0.030 0.000 2.699 280 G HA2 -0.004 4.172 3.960 0.361 0.000 0.686 280 G HA3 -0.004 4.172 3.960 0.361 0.000 0.686 280 G C 0.418 175.289 174.900 -0.048 0.000 1.301 280 G CA -0.291 44.784 45.100 -0.042 0.000 0.816 280 G HN 1.472 nan 8.290 nan 0.000 0.595 281 G N -0.367 108.394 108.800 -0.066 0.000 2.462 281 G HA2 0.248 4.424 3.960 0.361 0.000 0.220 281 G HA3 0.248 4.424 3.960 0.361 0.000 0.220 281 G C 1.643 176.512 174.900 -0.051 0.000 1.121 281 G CA 1.708 46.767 45.100 -0.068 0.000 0.758 281 G HN 1.917 nan 8.290 nan 0.000 0.559 282 G N 0.025 108.798 108.800 -0.045 0.000 3.141 282 G HA2 0.355 4.531 3.960 0.361 0.000 0.218 282 G HA3 0.355 4.531 3.960 0.361 0.000 0.218 282 G C 1.674 176.558 174.900 -0.026 0.000 1.170 282 G CA 1.055 46.133 45.100 -0.037 0.000 0.769 282 G HN 0.511 nan 8.290 nan 0.000 0.546 283 A N 2.187 124.994 122.820 -0.021 0.000 1.903 283 A HA -0.207 4.330 4.320 0.361 0.000 0.219 283 A C 2.166 179.757 177.584 0.010 0.000 1.191 283 A CA 2.159 54.194 52.037 -0.004 0.000 0.638 283 A CB -0.467 18.534 19.000 0.002 0.000 0.823 283 A HN 0.602 nan 8.150 nan 0.000 0.451 284 E N 0.113 120.312 120.200 -0.001 0.000 2.204 284 E HA -0.120 4.447 4.350 0.361 0.000 0.195 284 E C 1.658 178.253 176.600 -0.009 0.000 0.990 284 E CA 1.259 57.657 56.400 -0.002 0.000 0.821 284 E CB -0.501 29.186 29.700 -0.022 0.000 0.750 284 E HN 0.629 nan 8.360 nan 0.000 0.477 285 L N 0.889 122.103 121.223 -0.016 0.000 2.395 285 L HA 0.068 4.625 4.340 0.361 0.000 0.218 285 L C 2.325 179.186 176.870 -0.014 0.000 1.130 285 L CA 0.813 55.641 54.840 -0.020 0.000 0.826 285 L CB -0.435 41.609 42.059 -0.026 0.000 0.941 285 L HN 0.396 nan 8.230 nan 0.000 0.451 286 I N -5.445 115.123 120.570 -0.004 0.000 4.442 286 I HA 0.041 4.427 4.170 0.361 0.000 0.331 286 I C 2.366 178.504 176.117 0.035 0.000 1.364 286 I CA -0.245 61.055 61.300 -0.000 0.000 1.207 286 I CB -0.336 37.656 38.000 -0.014 0.000 1.298 286 I HN 0.123 nan 8.210 nan 0.000 0.463 287 C N 0.509 119.846 119.300 0.062 0.000 2.413 287 C HA -0.122 4.555 4.460 0.361 0.000 0.276 287 C C 2.254 177.283 174.990 0.064 0.000 1.236 287 C CA 1.377 60.480 59.018 0.141 0.000 1.735 287 C CB -1.129 26.709 27.740 0.164 0.000 2.031 287 C HN 0.522 nan 8.230 nan 0.000 0.474 288 D N 1.997 122.399 120.400 0.003 0.000 2.087 288 D HA -0.103 4.754 4.640 0.361 0.000 0.192 288 D C 2.590 178.881 176.300 -0.014 0.000 0.993 288 D CA 2.273 56.249 54.000 -0.040 0.000 0.828 288 D CB -0.704 40.080 40.800 -0.028 0.000 0.968 288 D HN 0.653 nan 8.370 nan 0.000 0.448 289 A N 0.938 123.765 122.820 0.011 0.000 1.883 289 A HA -0.176 4.360 4.320 0.361 0.000 0.217 289 A C 2.642 180.272 177.584 0.077 0.000 1.186 289 A CA 1.703 53.758 52.037 0.030 0.000 0.624 289 A CB -0.929 18.037 19.000 -0.058 0.000 0.822 289 A HN 0.156 nan 8.150 nan 0.000 0.444 290 V N 0.161 120.114 119.914 0.066 0.000 2.287 290 V HA -0.300 4.037 4.120 0.361 0.000 0.248 290 V C 2.568 178.755 176.094 0.155 0.000 1.053 290 V CA 2.510 64.890 62.300 0.132 0.000 1.027 290 V CB -0.668 31.273 31.823 0.197 0.000 0.646 290 V HN 0.693 nan 8.190 nan 0.000 0.447 291 K N 0.192 120.569 120.400 -0.037 0.000 2.097 291 K HA -0.230 4.306 4.320 0.361 0.000 0.206 291 K C 2.306 178.819 176.600 -0.145 0.000 1.049 291 K CA 1.724 57.786 56.287 -0.374 0.000 0.933 291 K CB -0.154 31.789 32.500 -0.928 0.000 0.717 291 K HN 0.393 nan 8.250 nan 0.000 0.442 292 K N -0.237 120.136 120.400 -0.045 0.000 2.097 292 K HA -0.157 4.380 4.320 0.361 0.000 0.206 292 K C 0.740 177.313 176.600 -0.045 0.000 1.049 292 K CA 1.555 57.827 56.287 -0.024 0.000 0.933 292 K CB -0.011 32.522 32.500 0.055 0.000 0.717 292 K HN 0.273 nan 8.250 nan 0.000 0.442 293 H N 0.063 119.129 119.070 -0.007 0.000 2.537 293 H HA 0.119 4.891 4.556 0.361 0.000 0.295 293 H C -0.607 174.762 175.328 0.069 0.000 1.054 293 H CA 0.363 56.426 56.048 0.025 0.000 1.156 293 H CB 0.331 30.109 29.762 0.026 0.000 1.468 293 H HN 0.185 nan 8.280 nan 0.000 0.551 294 T N -2.461 112.181 114.554 0.147 0.000 2.907 294 T HA 0.347 4.913 4.350 0.361 0.000 0.292 294 T C 0.091 174.851 174.700 0.099 0.000 1.043 294 T CA -1.197 61.020 62.100 0.195 0.000 1.003 294 T CB 2.059 71.117 68.868 0.315 0.000 1.084 294 T HN 0.162 nan 8.240 nan 0.000 0.483 295 Q N 1.823 121.669 119.800 0.077 0.000 3.135 295 Q HA 0.379 4.936 4.340 0.361 0.000 0.344 295 Q C -0.655 175.355 176.000 0.017 0.000 1.321 295 Q CA -0.460 55.349 55.803 0.010 0.000 1.050 295 Q CB -0.046 28.673 28.738 -0.033 0.000 1.498 295 Q HN 0.487 nan 8.270 nan 0.000 0.503 296 I N 1.859 122.462 120.570 0.055 0.000 2.499 296 I HA 0.289 4.676 4.170 0.361 0.000 0.288 296 I C 0.327 176.455 176.117 0.019 0.000 1.048 296 I CA -0.959 60.377 61.300 0.060 0.000 1.062 296 I CB 1.529 39.642 38.000 0.188 0.000 1.238 296 I HN 0.447 nan 8.210 nan 0.000 0.426 297 R N 3.713 124.199 120.500 -0.024 0.000 2.734 297 R HA 0.163 4.719 4.340 0.361 0.000 0.266 297 R C 0.180 176.455 176.300 -0.042 0.000 1.044 297 R CA -0.489 55.586 56.100 -0.043 0.000 1.128 297 R CB 0.797 31.067 30.300 -0.050 0.000 1.010 297 R HN 0.444 nan 8.270 nan 0.000 0.461 298 D N 2.228 122.590 120.400 -0.063 0.000 2.149 298 D HA -0.212 4.645 4.640 0.361 0.000 0.194 298 D C 1.315 177.553 176.300 -0.102 0.000 1.001 298 D CA 1.847 55.803 54.000 -0.073 0.000 0.849 298 D CB -0.124 40.629 40.800 -0.077 0.000 0.939 298 D HN 0.637 nan 8.370 nan 0.000 0.449 299 E N 0.279 120.421 120.200 -0.095 0.000 2.171 299 E HA -0.125 4.442 4.350 0.361 0.000 0.197 299 E C 1.535 178.011 176.600 -0.208 0.000 0.997 299 E CA 0.852 57.185 56.400 -0.111 0.000 0.810 299 E CB -0.127 29.549 29.700 -0.040 0.000 0.738 299 E HN 0.287 nan 8.360 nan 0.000 0.467 300 R N -0.796 119.599 120.500 -0.175 0.000 2.507 300 R HA 0.218 4.775 4.340 0.361 0.000 0.298 300 R C -0.555 175.621 176.300 -0.206 0.000 0.999 300 R CA -0.306 55.707 56.100 -0.146 0.000 1.082 300 R CB 0.242 30.438 30.300 -0.174 0.000 1.246 300 R HN 0.033 nan 8.270 nan 0.000 0.553 301 F N 0.949 120.585 119.950 -0.524 0.000 2.426 301 F HA 0.412 5.154 4.527 0.359 0.000 0.348 301 F C -0.922 174.562 175.800 -0.526 0.000 1.124 301 F CA -1.113 56.697 58.000 -0.317 0.000 1.008 301 F CB 0.683 39.584 39.000 -0.165 0.000 1.139 301 F HN -0.212 nan 8.300 nan 0.000 0.452 302 F N 5.479 125.240 119.950 -0.315 0.000 2.469 302 F HA 0.606 5.348 4.527 0.359 0.000 0.332 302 F C -0.257 175.430 175.800 -0.189 0.000 1.103 302 F CA -0.913 56.998 58.000 -0.149 0.000 0.979 302 F CB 1.834 40.767 39.000 -0.112 0.000 1.137 302 F HN 0.282 nan 8.300 nan 0.000 0.463 303 K N 1.704 122.188 120.400 0.141 0.000 2.580 303 K HA 0.299 4.835 4.320 0.361 0.000 0.258 303 K C -1.027 175.635 176.600 0.103 0.000 0.936 303 K CA -0.360 55.988 56.287 0.102 0.000 0.852 303 K CB 1.886 34.480 32.500 0.155 0.000 1.329 303 K HN 0.851 nan 8.250 nan 0.000 0.430 304 T N 0.158 114.757 114.554 0.075 0.000 2.880 304 T HA 0.389 4.955 4.350 0.361 0.000 0.279 304 T C 0.392 175.122 174.700 0.051 0.000 0.990 304 T CA -0.448 61.690 62.100 0.064 0.000 0.938 304 T CB 0.798 69.699 68.868 0.055 0.000 1.206 304 T HN 0.569 nan 8.240 nan 0.000 0.573 305 N N 0.162 118.886 118.700 0.041 0.000 2.401 305 N HA 0.299 5.256 4.740 0.361 0.000 0.264 305 N C -0.112 175.421 175.510 0.039 0.000 1.238 305 N CA -0.269 52.800 53.050 0.030 0.000 0.889 305 N CB 0.122 38.620 38.487 0.019 0.000 1.196 305 N HN 0.696 nan 8.380 nan 0.000 0.511 306 N N -0.533 118.202 118.700 0.058 0.000 2.475 306 N HA 0.100 5.056 4.740 0.361 0.000 0.272 306 N C 0.091 175.670 175.510 0.115 0.000 1.482 306 N CA 0.069 53.183 53.050 0.107 0.000 0.863 306 N CB 0.334 38.881 38.487 0.099 0.000 1.400 306 N HN -0.069 nan 8.380 nan 0.000 0.489 307 S N 0.857 116.591 115.700 0.057 0.000 2.400 307 S HA -0.293 4.394 4.470 0.361 0.000 0.234 307 S C 1.888 176.488 174.600 -0.000 0.000 1.049 307 S CA 1.698 59.914 58.200 0.028 0.000 1.039 307 S CB -0.188 63.016 63.200 0.007 0.000 0.856 307 S HN 0.672 nan 8.310 nan 0.000 0.465 308 Q N -0.521 119.251 119.800 -0.047 0.000 2.291 308 Q HA -0.090 4.467 4.340 0.361 0.000 0.206 308 Q C 1.078 176.944 176.000 -0.223 0.000 0.976 308 Q CA 1.413 57.114 55.803 -0.170 0.000 0.875 308 Q CB -0.449 28.117 28.738 -0.285 0.000 0.927 308 Q HN 0.680 nan 8.270 nan 0.000 0.450 309 Y N 0.668 120.962 120.300 -0.010 0.000 2.449 309 Y HA 0.088 4.851 4.550 0.355 0.000 0.254 309 Y C 1.087 176.979 175.900 -0.013 0.000 1.140 309 Y CA -0.256 57.837 58.100 -0.011 0.000 1.272 309 Y CB 0.587 39.032 38.460 -0.025 0.000 1.114 309 Y HN 0.100 nan 8.280 nan 0.000 0.525 310 D N 0.524 120.993 120.400 0.114 0.000 2.133 310 D HA -0.217 4.639 4.640 0.361 0.000 0.192 310 D C 2.076 178.406 176.300 0.049 0.000 1.001 310 D CA 1.345 55.383 54.000 0.063 0.000 0.844 310 D CB -0.280 40.537 40.800 0.029 0.000 0.944 310 D HN 0.250 nan 8.370 nan 0.000 0.447 311 L N 0.165 121.414 121.223 0.043 0.000 2.005 311 L HA -0.069 4.487 4.340 0.361 0.000 0.207 311 L C 2.221 179.126 176.870 0.060 0.000 1.072 311 L CA 1.380 56.242 54.840 0.037 0.000 0.744 311 L CB -0.785 41.290 42.059 0.026 0.000 0.895 311 L HN -0.000 nan 8.230 nan 0.000 0.433 312 V N 0.472 120.445 119.914 0.098 0.000 2.594 312 V HA -0.268 4.069 4.120 0.361 0.000 0.253 312 V C 2.391 178.542 176.094 0.095 0.000 1.069 312 V CA 2.126 64.508 62.300 0.137 0.000 1.082 312 V CB -0.789 31.155 31.823 0.202 0.000 0.680 312 V HN 0.776 nan 8.190 nan 0.000 0.469 313 N N -0.051 118.693 118.700 0.074 0.000 2.171 313 N HA -0.099 4.858 4.740 0.361 0.000 0.184 313 N C 1.889 177.418 175.510 0.031 0.000 1.021 313 N CA 1.405 54.474 53.050 0.031 0.000 0.854 313 N CB -0.260 38.238 38.487 0.018 0.000 0.994 313 N HN 0.530 nan 8.380 nan 0.000 0.426 314 G N 1.245 110.055 108.800 0.016 0.000 2.422 314 G HA2 -0.201 3.975 3.960 0.361 0.000 0.218 314 G HA3 -0.201 3.975 3.960 0.361 0.000 0.218 314 G C 1.621 176.478 174.900 -0.071 0.000 1.146 314 G CA 0.518 45.614 45.100 -0.005 0.000 0.769 314 G HN 0.275 nan 8.290 nan 0.000 0.547 315 M N -0.901 118.659 119.600 -0.067 0.000 2.117 315 M HA -0.002 4.695 4.480 0.361 0.000 0.262 315 M C 2.346 178.351 176.300 -0.492 0.000 1.065 315 M CA 1.385 56.623 55.300 -0.103 0.000 1.114 315 M CB -0.449 32.215 32.600 0.107 0.000 1.361 315 M HN 0.327 nan 8.290 nan 0.000 0.408 316 Y N 1.498 121.297 120.300 -0.834 0.000 2.070 316 Y HA -0.219 4.549 4.550 0.364 0.000 0.280 316 Y C 1.901 177.381 175.900 -0.700 0.000 1.148 316 Y CA 1.735 59.041 58.100 -1.323 0.000 1.125 316 Y CB -0.502 37.567 38.460 -0.651 0.000 0.975 316 Y HN 0.060 nan 8.280 nan 0.000 0.492 317 L N -0.128 120.874 121.223 -0.368 0.000 2.349 317 L HA -0.235 4.321 4.340 0.361 0.000 0.220 317 L C 2.125 178.823 176.870 -0.288 0.000 1.130 317 L CA 1.190 55.847 54.840 -0.305 0.000 0.791 317 L CB -0.464 41.553 42.059 -0.071 0.000 0.918 317 L HN 0.408 nan 8.230 nan 0.000 0.444 318 I N -1.184 119.197 120.570 -0.315 0.000 2.685 318 I HA -0.003 4.384 4.170 0.361 0.000 0.251 318 I C 2.338 178.333 176.117 -0.204 0.000 1.102 318 I CA 1.024 62.166 61.300 -0.264 0.000 1.442 318 I CB -0.362 37.447 38.000 -0.318 0.000 1.194 318 I HN 0.145 nan 8.210 nan 0.000 0.448 319 G N 0.100 108.797 108.800 -0.172 0.000 2.939 319 G HA2 -0.045 4.132 3.960 0.361 0.000 0.210 319 G HA3 -0.045 4.132 3.960 0.361 0.000 0.210 319 G C 0.474 175.514 174.900 0.233 0.000 1.160 319 G CA -0.058 45.116 45.100 0.123 0.000 0.770 319 G HN 0.208 nan 8.290 nan 0.000 0.543 320 N N 0.000 118.628 118.700 -0.120 0.000 1.763 320 N HA 0.000 4.956 4.740 0.361 0.000 0.220 320 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 320 N CB 0.000 38.097 38.487 -0.650 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667