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 2zgy_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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 L N 5.300 126.525 121.223 0.003 0.000 2.325 2 L HA 0.926 5.516 4.340 0.416 0.000 0.281 2 L C -1.728 175.063 176.870 -0.130 0.000 1.004 2 L CA -0.477 54.297 54.840 -0.110 0.000 0.823 2 L CB 1.904 43.913 42.059 -0.082 0.000 1.236 2 L HN 0.605 nan 8.230 nan 0.000 0.415 3 V N 5.207 124.948 119.914 -0.289 0.000 2.540 3 V HA 0.467 4.837 4.120 0.416 0.000 0.302 3 V C -0.483 175.381 176.094 -0.383 0.000 1.035 3 V CA -0.547 61.639 62.300 -0.191 0.000 0.873 3 V CB 1.478 33.161 31.823 -0.232 0.000 0.992 3 V HN 0.491 nan 8.190 nan 0.000 0.428 4 F N 4.739 124.764 119.950 0.126 0.000 2.411 4 F HA 0.613 5.390 4.527 0.415 0.000 0.350 4 F C 0.310 176.154 175.800 0.072 0.000 1.114 4 F CA -0.381 57.677 58.000 0.097 0.000 1.135 4 F CB 1.021 40.121 39.000 0.167 0.000 1.120 4 F HN 0.243 nan 8.300 nan 0.000 0.495 5 I N 2.998 123.637 120.570 0.114 0.000 2.468 5 I HA 0.161 4.581 4.170 0.416 0.000 0.284 5 I C -0.988 175.185 176.117 0.093 0.000 1.038 5 I CA -0.689 60.651 61.300 0.067 0.000 1.083 5 I CB 1.634 39.593 38.000 -0.067 0.000 1.223 5 I HN 0.400 nan 8.210 nan 0.000 0.443 6 D N 6.970 127.440 120.400 0.116 0.000 2.479 6 D HA 0.076 4.966 4.640 0.416 0.000 0.218 6 D C -0.362 176.001 176.300 0.104 0.000 1.131 6 D CA -0.397 53.663 54.000 0.100 0.000 0.916 6 D CB 0.616 41.467 40.800 0.085 0.000 1.022 6 D HN 0.400 nan 8.370 nan 0.000 0.515 7 D N 2.303 122.783 120.400 0.133 0.000 2.517 7 D HA 0.274 5.164 4.640 0.416 0.000 0.220 7 D C 0.726 177.204 176.300 0.295 0.000 1.158 7 D CA -0.684 53.445 54.000 0.215 0.000 0.992 7 D CB 0.304 41.231 40.800 0.213 0.000 1.058 7 D HN 0.283 nan 8.370 nan 0.000 0.516 8 G N 0.145 109.051 108.800 0.176 0.000 2.537 8 G HA2 0.294 4.504 3.960 0.416 0.000 0.273 8 G HA3 0.294 4.504 3.960 0.416 0.000 0.273 8 G C 0.984 175.831 174.900 -0.088 0.000 1.189 8 G CA -0.464 44.683 45.100 0.080 0.000 0.881 8 G HN 0.349 nan 8.290 nan 0.000 0.535 9 S N -0.774 114.739 115.700 -0.310 0.000 2.603 9 S HA 0.014 4.734 4.470 0.416 0.000 0.220 9 S C 1.529 175.729 174.600 -0.666 0.000 0.967 9 S CA 1.100 58.731 58.200 -0.947 0.000 0.920 9 S CB 0.225 63.006 63.200 -0.697 0.000 0.773 9 S HN 0.430 nan 8.310 nan 0.000 0.529 10 T N 1.795 116.142 114.554 -0.345 0.000 3.087 10 T HA 0.287 4.887 4.350 0.416 0.000 0.237 10 T C 0.175 174.778 174.700 -0.162 0.000 0.990 10 T CA 0.148 62.103 62.100 -0.242 0.000 1.160 10 T CB -0.035 68.731 68.868 -0.171 0.000 0.923 10 T HN 0.316 nan 8.240 nan 0.000 0.442 11 N N 1.029 119.660 118.700 -0.115 0.000 2.225 11 N HA 0.427 5.417 4.740 0.416 0.000 0.298 11 N C -1.454 174.054 175.510 -0.003 0.000 1.076 11 N CA -0.566 52.453 53.050 -0.051 0.000 0.792 11 N CB 1.741 40.179 38.487 -0.081 0.000 1.498 11 N HN 0.061 nan 8.380 nan 0.000 0.474 12 I N 1.719 122.323 120.570 0.057 0.000 2.325 12 I HA 0.251 4.670 4.170 0.416 0.000 0.291 12 I C 0.223 176.358 176.117 0.030 0.000 1.019 12 I CA -0.412 60.944 61.300 0.093 0.000 1.302 12 I CB 0.354 38.438 38.000 0.140 0.000 1.401 12 I HN 0.161 nan 8.210 nan 0.000 0.485 13 K N 6.595 127.021 120.400 0.042 0.000 2.206 13 K HA 0.705 5.274 4.320 0.416 0.000 0.264 13 K C -0.740 175.974 176.600 0.191 0.000 0.967 13 K CA -0.278 56.057 56.287 0.080 0.000 0.844 13 K CB 1.902 34.397 32.500 -0.008 0.000 1.099 13 K HN 0.423 nan 8.250 nan 0.000 0.441 14 L N 1.944 123.344 121.223 0.296 0.000 2.341 14 L HA 0.573 5.163 4.340 0.416 0.000 0.267 14 L C -0.695 176.429 176.870 0.423 0.000 1.009 14 L CA -0.945 54.099 54.840 0.341 0.000 0.819 14 L CB 2.161 44.433 42.059 0.355 0.000 1.323 14 L HN 0.555 nan 8.230 nan 0.000 0.425 15 Q N 1.966 122.029 119.800 0.439 0.000 2.309 15 Q HA 0.502 5.092 4.340 0.416 0.000 0.273 15 Q C -2.078 174.196 176.000 0.456 0.000 1.040 15 Q CA -0.678 55.275 55.803 0.251 0.000 0.834 15 Q CB 2.617 31.350 28.738 -0.008 0.000 1.345 15 Q HN 0.595 nan 8.270 nan 0.000 0.414 16 W N 1.751 123.029 121.300 -0.037 0.000 2.959 16 W HA 0.490 5.398 4.660 0.414 0.000 0.358 16 W C -2.217 174.306 176.519 0.006 0.000 1.228 16 W CA -0.763 56.642 57.345 0.099 0.000 1.183 16 W CB 1.009 30.528 29.460 0.098 0.000 1.467 16 W HN 0.614 nan 8.180 nan 0.000 0.578 17 Q N 1.946 121.835 119.800 0.148 0.000 2.321 17 Q HA 0.305 4.894 4.340 0.416 0.000 0.270 17 Q C -0.191 175.901 176.000 0.152 0.000 1.032 17 Q CA -0.419 55.407 55.803 0.038 0.000 0.784 17 Q CB 2.150 31.053 28.738 0.274 0.000 1.264 17 Q HN 0.626 nan 8.270 nan 0.000 0.448 18 E N 1.211 121.441 120.200 0.050 0.000 4.126 18 E HA 0.162 4.762 4.350 0.416 0.000 0.314 18 E C 0.299 176.960 176.600 0.102 0.000 1.438 18 E CA -0.277 56.208 56.400 0.142 0.000 1.682 18 E CB 0.396 30.156 29.700 0.101 0.000 1.454 18 E HN 0.566 nan 8.360 nan 0.000 0.810 19 S N 0.926 116.676 115.700 0.085 0.000 2.421 19 S HA -0.108 4.612 4.470 0.416 0.000 0.224 19 S C 1.239 175.862 174.600 0.039 0.000 1.035 19 S CA 0.840 59.077 58.200 0.061 0.000 0.953 19 S CB -0.141 63.092 63.200 0.055 0.000 0.810 19 S HN 0.549 nan 8.310 nan 0.000 0.497 20 D N 1.175 121.593 120.400 0.030 0.000 2.371 20 D HA 0.091 4.981 4.640 0.416 0.000 0.234 20 D C 1.214 177.517 176.300 0.005 0.000 1.049 20 D CA 0.850 54.859 54.000 0.015 0.000 0.907 20 D CB -0.801 40.004 40.800 0.009 0.000 0.891 20 D HN 0.417 nan 8.370 nan 0.000 0.531 21 G N -0.689 108.117 108.800 0.010 0.000 2.159 21 G HA2 -0.272 3.938 3.960 0.416 0.000 0.256 21 G HA3 -0.272 3.938 3.960 0.416 0.000 0.256 21 G C 0.376 175.260 174.900 -0.026 0.000 0.977 21 G CA 0.459 45.561 45.100 0.004 0.000 0.652 21 G HN 0.675 nan 8.290 nan 0.000 0.531 22 T N 0.483 115.005 114.554 -0.053 0.000 2.869 22 T HA 0.592 5.192 4.350 0.416 0.000 0.295 22 T C 0.568 175.153 174.700 -0.191 0.000 0.987 22 T CA -0.340 61.696 62.100 -0.108 0.000 1.109 22 T CB 0.302 69.106 68.868 -0.107 0.000 0.932 22 T HN 0.334 nan 8.240 nan 0.000 0.518 23 I N 5.673 126.096 120.570 -0.246 0.000 2.321 23 I HA 0.373 4.792 4.170 0.416 0.000 0.291 23 I C 0.220 176.012 176.117 -0.541 0.000 0.998 23 I CA -0.914 60.146 61.300 -0.401 0.000 1.227 23 I CB 1.192 38.975 38.000 -0.362 0.000 1.368 23 I HN 0.338 nan 8.210 nan 0.000 0.466 24 K N 6.475 126.356 120.400 -0.866 0.000 2.138 24 K HA 0.516 5.086 4.320 0.416 0.000 0.263 24 K C -0.763 175.321 176.600 -0.859 0.000 0.965 24 K CA -0.595 55.083 56.287 -1.015 0.000 0.868 24 K CB 1.837 33.264 32.500 -1.788 0.000 1.083 24 K HN 0.544 nan 8.250 nan 0.000 0.443 25 Q N 1.501 120.993 119.800 -0.513 0.000 2.321 25 Q HA 0.286 4.876 4.340 0.416 0.000 0.270 25 Q C -1.255 174.768 176.000 0.039 0.000 1.032 25 Q CA -0.720 54.889 55.803 -0.322 0.000 0.784 25 Q CB 2.050 30.329 28.738 -0.765 0.000 1.264 25 Q HN 0.507 nan 8.270 nan 0.000 0.448 26 H N 1.801 121.011 119.070 0.233 0.000 2.768 26 H HA 0.671 5.477 4.556 0.416 0.000 0.371 26 H C -1.906 173.620 175.328 0.330 0.000 1.151 26 H CA -0.688 55.540 56.048 0.300 0.000 1.165 26 H CB 1.304 31.290 29.762 0.373 0.000 1.722 26 H HN 0.656 nan 8.280 nan 0.000 0.543 27 I N 2.989 123.353 120.570 -0.342 0.000 2.582 27 I HA 0.505 4.925 4.170 0.416 0.000 0.292 27 I C -1.242 174.593 176.117 -0.470 0.000 1.066 27 I CA -0.269 60.872 61.300 -0.265 0.000 1.053 27 I CB 1.514 39.478 38.000 -0.059 0.000 1.241 27 I HN 0.563 nan 8.210 nan 0.000 0.421 28 S N 8.071 123.638 115.700 -0.222 0.000 2.548 28 S HA 0.652 5.371 4.470 0.416 0.000 0.276 28 S C -2.896 171.764 174.600 0.101 0.000 1.129 28 S CA -1.244 56.927 58.200 -0.049 0.000 0.931 28 S CB 2.032 65.245 63.200 0.023 0.000 1.068 28 S HN 0.435 nan 8.310 nan 0.000 0.480 29 P HA 0.264 nan 4.420 nan 0.000 0.278 29 P C -1.069 176.378 177.300 0.244 0.000 1.258 29 P CA -0.625 62.568 63.100 0.154 0.000 0.811 29 P CB 0.394 32.171 31.700 0.128 0.000 1.063 30 N N 1.031 119.815 118.700 0.140 0.000 2.663 30 N HA 0.160 5.150 4.740 0.416 0.000 0.250 30 N C -1.063 174.495 175.510 0.080 0.000 1.129 30 N CA -0.206 52.992 53.050 0.245 0.000 0.995 30 N CB -0.825 37.585 38.487 -0.128 0.000 1.324 30 N HN 0.276 nan 8.380 nan 0.000 0.512 31 S N 2.198 117.824 115.700 -0.124 0.000 2.461 31 S HA 0.497 5.217 4.470 0.416 0.000 0.216 31 S C -1.010 173.011 174.600 -0.965 0.000 1.201 31 S CA -0.835 57.113 58.200 -0.421 0.000 1.171 31 S CB -0.694 62.239 63.200 -0.445 0.000 1.169 31 S HN 0.177 nan 8.310 nan 0.000 0.456 32 F N 1.647 121.561 119.950 -0.060 0.000 2.603 32 F HA 0.736 5.514 4.527 0.420 0.000 0.317 32 F C 0.076 175.923 175.800 0.078 0.000 1.066 32 F CA -0.876 57.137 58.000 0.021 0.000 0.941 32 F CB 2.087 41.173 39.000 0.142 0.000 1.291 32 F HN 0.567 nan 8.300 nan 0.000 0.472 33 K N 0.194 120.755 120.400 0.268 0.000 2.340 33 K HA 0.657 5.227 4.320 0.416 0.000 0.244 33 K C -0.672 176.087 176.600 0.264 0.000 0.973 33 K CA -1.048 55.360 56.287 0.201 0.000 0.828 33 K CB 1.965 34.518 32.500 0.088 0.000 1.226 33 K HN 0.624 nan 8.250 nan 0.000 0.437 34 R N 1.415 121.994 120.500 0.131 0.000 4.263 34 R HA 0.157 4.747 4.340 0.416 0.000 0.248 34 R C -0.708 175.509 176.300 -0.138 0.000 1.796 34 R CA 0.058 56.115 56.100 -0.073 0.000 1.518 34 R CB -0.193 30.037 30.300 -0.118 0.000 1.342 34 R HN 0.621 nan 8.270 nan 0.000 0.706 35 E N -0.402 119.790 120.200 -0.013 0.000 2.407 35 E HA 0.190 4.790 4.350 0.416 0.000 0.279 35 E C -1.042 175.664 176.600 0.177 0.000 1.012 35 E CA -0.884 55.497 56.400 -0.031 0.000 0.800 35 E CB 1.176 30.871 29.700 -0.009 0.000 1.276 35 E HN -0.016 nan 8.360 nan 0.000 0.452 36 W N 0.950 122.263 121.300 0.022 0.000 2.184 36 W HA 0.490 5.399 4.660 0.416 0.000 0.338 36 W C 0.379 176.910 176.519 0.019 0.000 1.257 36 W CA -0.670 56.697 57.345 0.037 0.000 1.243 36 W CB 0.511 29.976 29.460 0.009 0.000 1.122 36 W HN 0.500 nan 8.180 nan 0.000 0.585 37 A N 1.822 124.788 122.820 0.243 0.000 2.304 37 A HA 0.629 5.199 4.320 0.416 0.000 0.301 37 A C -0.884 176.712 177.584 0.020 0.000 1.132 37 A CA -0.578 51.525 52.037 0.111 0.000 0.819 37 A CB 0.676 19.736 19.000 0.101 0.000 1.094 37 A HN 0.342 nan 8.150 nan 0.000 0.492 38 V N 1.877 121.758 119.914 -0.055 0.000 2.398 38 V HA 0.557 4.927 4.120 0.416 0.000 0.286 38 V C 0.388 176.282 176.094 -0.332 0.000 1.026 38 V CA -0.215 61.952 62.300 -0.222 0.000 0.868 38 V CB 1.410 33.064 31.823 -0.281 0.000 0.982 38 V HN 0.894 nan 8.190 nan 0.000 0.443 39 S N 3.808 119.279 115.700 -0.382 0.000 2.552 39 S HA 0.593 5.312 4.470 0.416 0.000 0.314 39 S C 0.002 174.380 174.600 -0.370 0.000 1.099 39 S CA -0.495 57.529 58.200 -0.294 0.000 1.070 39 S CB 0.704 63.814 63.200 -0.149 0.000 0.998 39 S HN 0.505 nan 8.310 nan 0.000 0.474 40 F N 2.888 122.843 119.950 0.009 0.000 2.749 40 F HA 0.349 5.126 4.527 0.416 0.000 0.300 40 F C 1.641 177.441 175.800 0.000 0.000 1.103 40 F CA 0.002 58.006 58.000 0.005 0.000 1.342 40 F CB 0.599 39.605 39.000 0.011 0.000 1.098 40 F HN 0.689 nan 8.300 nan 0.000 0.586 41 G N -0.704 108.169 108.800 0.122 0.000 3.122 41 G HA2 0.147 4.357 3.960 0.416 0.000 0.180 41 G HA3 0.147 4.357 3.960 0.416 0.000 0.180 41 G C -0.174 174.742 174.900 0.026 0.000 1.279 41 G CA -0.305 44.841 45.100 0.078 0.000 0.987 41 G HN -0.037 nan 8.290 nan 0.000 0.589 42 D N -0.120 120.291 120.400 0.017 0.000 2.342 42 D HA 0.089 4.979 4.640 0.416 0.000 0.221 42 D C 0.468 176.760 176.300 -0.013 0.000 1.101 42 D CA -0.064 53.933 54.000 -0.006 0.000 0.837 42 D CB 0.783 41.582 40.800 -0.002 0.000 0.938 42 D HN 0.132 nan 8.370 nan 0.000 0.508 43 K N 2.261 122.659 120.400 -0.003 0.000 2.451 43 K HA -0.020 4.550 4.320 0.416 0.000 0.280 43 K C -0.004 176.578 176.600 -0.031 0.000 1.020 43 K CA -0.185 56.105 56.287 0.005 0.000 1.008 43 K CB 0.627 33.142 32.500 0.026 0.000 0.917 43 K HN -0.215 nan 8.250 nan 0.000 0.478 44 K N 3.838 124.219 120.400 -0.032 0.000 2.276 44 K HA 0.271 4.840 4.320 0.416 0.000 0.283 44 K C -0.775 175.762 176.600 -0.105 0.000 1.044 44 K CA -0.680 55.526 56.287 -0.136 0.000 0.944 44 K CB 0.517 32.918 32.500 -0.164 0.000 1.012 44 K HN 0.485 nan 8.250 nan 0.000 0.472 45 V N 0.850 120.629 119.914 -0.225 0.000 3.001 45 V HA 0.647 5.017 4.120 0.416 0.000 0.314 45 V C -1.164 174.739 176.094 -0.319 0.000 1.099 45 V CA -1.081 61.186 62.300 -0.054 0.000 0.989 45 V CB 1.384 33.194 31.823 -0.022 0.000 1.040 45 V HN 0.588 nan 8.190 nan 0.000 0.434 46 F N 2.045 122.021 119.950 0.043 0.000 2.434 46 F HA 0.598 5.375 4.527 0.417 0.000 0.355 46 F C 0.133 175.778 175.800 -0.259 0.000 1.115 46 F CA -0.684 57.251 58.000 -0.108 0.000 1.010 46 F CB 1.378 40.513 39.000 0.226 0.000 1.234 46 F HN 0.467 nan 8.300 nan 0.000 0.439 47 N N 3.844 122.298 118.700 -0.410 0.000 2.446 47 N HA 0.327 5.317 4.740 0.416 0.000 0.265 47 N C -1.152 174.096 175.510 -0.437 0.000 0.975 47 N CA -0.528 52.258 53.050 -0.440 0.000 0.928 47 N CB 1.350 39.221 38.487 -1.027 0.000 1.160 47 N HN 0.420 nan 8.380 nan 0.000 0.495 48 Y N -0.119 120.407 120.300 0.376 0.000 2.567 48 Y HA 0.550 5.349 4.550 0.415 0.000 0.333 48 Y C 0.668 176.930 175.900 0.605 0.000 1.106 48 Y CA -0.692 57.651 58.100 0.405 0.000 1.157 48 Y CB 1.773 40.435 38.460 0.338 0.000 1.277 48 Y HN 0.164 nan 8.280 nan 0.000 0.490 49 T N 2.798 117.705 114.554 0.589 0.000 2.879 49 T HA 0.586 5.186 4.350 0.416 0.000 0.290 49 T C -1.781 173.105 174.700 0.310 0.000 0.993 49 T CA -0.510 61.854 62.100 0.439 0.000 0.975 49 T CB 1.210 70.296 68.868 0.365 0.000 0.981 49 T HN 0.438 nan 8.240 nan 0.000 0.439 50 L N 3.513 124.915 121.223 0.298 0.000 2.505 50 L HA 0.506 5.096 4.340 0.416 0.000 0.266 50 L C 0.202 177.173 176.870 0.169 0.000 0.954 50 L CA 0.042 54.990 54.840 0.181 0.000 0.852 50 L CB 1.250 43.367 42.059 0.096 0.000 1.282 50 L HN 0.852 nan 8.230 nan 0.000 0.403 51 N N 3.714 122.469 118.700 0.091 0.000 2.714 51 N HA -0.223 4.767 4.740 0.416 0.000 0.250 51 N C 0.822 176.368 175.510 0.060 0.000 1.117 51 N CA 0.782 53.871 53.050 0.065 0.000 0.719 51 N CB -0.607 37.916 38.487 0.060 0.000 1.081 51 N HN 1.248 nan 8.380 nan 0.000 0.557 52 G N -0.755 108.083 108.800 0.062 0.000 2.147 52 G HA2 -0.291 3.918 3.960 0.416 0.000 0.244 52 G HA3 -0.291 3.918 3.960 0.416 0.000 0.244 52 G C -0.325 174.561 174.900 -0.024 0.000 1.005 52 G CA 0.695 45.807 45.100 0.022 0.000 0.713 52 G HN 0.480 nan 8.290 nan 0.000 0.515 53 E N -0.087 120.115 120.200 0.003 0.000 2.244 53 E HA 0.464 5.064 4.350 0.416 0.000 0.266 53 E C 0.074 176.542 176.600 -0.220 0.000 0.914 53 E CA -0.625 55.675 56.400 -0.166 0.000 0.794 53 E CB 1.238 30.816 29.700 -0.203 0.000 1.210 53 E HN 0.538 nan 8.360 nan 0.000 0.414 54 Q N 1.227 120.758 119.800 -0.449 0.000 2.230 54 Q HA 0.505 5.095 4.340 0.416 0.000 0.253 54 Q C -1.003 174.791 176.000 -0.344 0.000 0.919 54 Q CA -0.425 55.153 55.803 -0.375 0.000 0.908 54 Q CB 1.243 29.416 28.738 -0.942 0.000 1.245 54 Q HN 0.421 nan 8.270 nan 0.000 0.437 55 Y N -0.386 120.132 120.300 0.363 0.000 2.588 55 Y HA 0.483 5.282 4.550 0.416 0.000 0.343 55 Y C -0.276 175.990 175.900 0.610 0.000 1.065 55 Y CA -0.762 57.580 58.100 0.403 0.000 1.038 55 Y CB 2.496 41.154 38.460 0.330 0.000 1.297 55 Y HN 0.712 nan 8.280 nan 0.000 0.467 56 S N 0.885 117.017 115.700 0.720 0.000 2.550 56 S HA 0.581 5.301 4.470 0.416 0.000 0.270 56 S C -1.419 173.523 174.600 0.570 0.000 1.145 56 S CA -0.913 57.679 58.200 0.654 0.000 0.852 56 S CB 1.358 64.817 63.200 0.431 0.000 1.119 56 S HN 0.587 nan 8.310 nan 0.000 0.465 57 F N 2.440 122.608 119.950 0.363 0.000 2.538 57 F HA 0.476 5.249 4.527 0.411 0.000 0.371 57 F C 0.002 175.727 175.800 -0.125 0.000 1.087 57 F CA 0.414 58.273 58.000 -0.236 0.000 1.250 57 F CB 0.540 39.294 39.000 -0.411 0.000 1.110 57 F HN 0.762 nan 8.300 nan 0.000 0.570 58 D N 8.651 128.356 120.400 -1.157 0.000 2.469 58 D HA 0.299 5.189 4.640 0.416 0.000 0.251 58 D C -2.001 173.794 176.300 -0.842 0.000 1.173 58 D CA -2.522 51.069 54.000 -0.681 0.000 0.882 58 D CB 1.697 42.297 40.800 -0.333 0.000 1.129 58 D HN 0.249 nan 8.370 nan 0.000 0.549 59 P HA -0.017 nan 4.420 nan 0.000 0.231 59 P C 0.892 178.138 177.300 -0.089 0.000 1.158 59 P CA 0.657 63.644 63.100 -0.188 0.000 0.763 59 P CB -0.057 31.711 31.700 0.112 0.000 0.805 60 I N -3.920 116.575 120.570 -0.125 0.000 3.426 60 I HA 0.289 4.709 4.170 0.416 0.000 0.329 60 I C 0.065 176.125 176.117 -0.095 0.000 1.553 60 I CA -0.928 60.331 61.300 -0.069 0.000 1.019 60 I CB 0.097 38.083 38.000 -0.022 0.000 1.376 60 I HN -0.260 nan 8.210 nan 0.000 0.525 61 S N 1.251 116.857 115.700 -0.157 0.000 2.558 61 S HA 0.287 5.007 4.470 0.416 0.000 0.293 61 S C -2.360 172.188 174.600 -0.088 0.000 1.292 61 S CA -0.653 57.469 58.200 -0.130 0.000 1.063 61 S CB -0.357 62.738 63.200 -0.176 0.000 0.831 61 S HN 0.180 nan 8.310 nan 0.000 0.499 62 P HA 0.177 nan 4.420 nan 0.000 0.268 62 P C -0.054 177.215 177.300 -0.053 0.000 1.204 62 P CA -0.209 62.864 63.100 -0.045 0.000 0.768 62 P CB 0.352 32.036 31.700 -0.026 0.000 0.842 63 D N 1.485 121.852 120.400 -0.054 0.000 2.392 63 D HA -0.025 4.865 4.640 0.416 0.000 0.228 63 D C 1.306 177.577 176.300 -0.049 0.000 1.003 63 D CA 0.497 54.460 54.000 -0.062 0.000 0.917 63 D CB -0.399 40.364 40.800 -0.060 0.000 0.890 63 D HN 0.353 nan 8.370 nan 0.000 0.532 64 A N 0.102 122.901 122.820 -0.035 0.000 2.290 64 A HA 0.004 4.574 4.320 0.416 0.000 0.308 64 A C 1.069 178.640 177.584 -0.023 0.000 1.246 64 A CA 0.108 52.132 52.037 -0.023 0.000 0.929 64 A CB -0.023 18.970 19.000 -0.013 0.000 1.125 64 A HN 0.249 nan 8.150 nan 0.000 0.522 65 V N -2.040 117.868 119.914 -0.010 0.000 5.637 65 V HA -0.204 4.166 4.120 0.416 0.000 0.246 65 V C 0.685 176.769 176.094 -0.017 0.000 0.678 65 V CA 1.010 63.308 62.300 -0.003 0.000 0.578 65 V CB -2.427 29.403 31.823 0.012 0.000 0.235 65 V HN 1.571 nan 8.190 nan 0.000 0.609 66 V N -0.563 119.339 119.914 -0.020 0.000 2.135 66 V HA 0.520 4.890 4.120 0.416 0.000 0.287 66 V C 0.640 176.725 176.094 -0.015 0.000 1.607 66 V CA 0.888 63.170 62.300 -0.029 0.000 1.585 66 V CB 0.442 32.247 31.823 -0.030 0.000 1.470 66 V HN 0.713 nan 8.190 nan 0.000 0.513 67 T N 1.112 115.662 114.554 -0.007 0.000 2.121 67 T HA 0.269 4.869 4.350 0.416 0.000 0.197 67 T C 0.675 175.384 174.700 0.014 0.000 0.822 67 T CA 0.553 62.657 62.100 0.007 0.000 1.195 67 T CB 1.401 70.279 68.868 0.017 0.000 3.009 67 T HN 0.555 nan 8.240 nan 0.000 0.449 68 T N 1.913 116.487 114.554 0.033 0.000 2.775 68 T HA 0.217 4.817 4.350 0.416 0.000 0.281 68 T C 0.424 175.166 174.700 0.070 0.000 0.908 68 T CA 0.269 62.399 62.100 0.051 0.000 1.123 68 T CB -1.290 67.616 68.868 0.064 0.000 0.879 68 T HN 0.503 nan 8.240 nan 0.000 0.547 69 N N 4.250 122.982 118.700 0.053 0.000 2.276 69 N HA 0.282 5.272 4.740 0.416 0.000 0.212 69 N C 1.314 176.904 175.510 0.134 0.000 1.127 69 N CA -0.154 52.936 53.050 0.067 0.000 0.834 69 N CB 0.364 38.818 38.487 -0.054 0.000 1.014 69 N HN 0.593 nan 8.380 nan 0.000 0.491 70 I N 0.366 121.008 120.570 0.120 0.000 2.494 70 I HA -0.033 4.387 4.170 0.416 0.000 0.250 70 I C 2.350 178.552 176.117 0.141 0.000 1.112 70 I CA 0.372 61.742 61.300 0.117 0.000 1.438 70 I CB -0.032 38.038 38.000 0.118 0.000 1.111 70 I HN 0.141 nan 8.210 nan 0.000 0.431 71 A N 0.189 123.114 122.820 0.175 0.000 1.978 71 A HA -0.282 4.288 4.320 0.416 0.000 0.220 71 A C 2.065 179.744 177.584 0.158 0.000 1.170 71 A CA 1.339 53.498 52.037 0.202 0.000 0.636 71 A CB -1.231 17.859 19.000 0.149 0.000 0.810 71 A HN 0.675 nan 8.150 nan 0.000 0.448 72 W N 0.832 122.115 121.300 -0.028 0.000 2.331 72 W HA -0.226 4.686 4.660 0.420 0.000 0.291 72 W C 2.024 178.444 176.519 -0.164 0.000 1.214 72 W CA 1.953 59.256 57.345 -0.072 0.000 1.228 72 W CB 0.010 29.436 29.460 -0.058 0.000 1.135 72 W HN 0.345 nan 8.180 nan 0.000 0.537 73 Q N -0.981 118.699 119.800 -0.201 0.000 2.226 73 Q HA -0.182 4.408 4.340 0.416 0.000 0.204 73 Q C 0.923 176.436 176.000 -0.812 0.000 0.975 73 Q CA 1.458 56.909 55.803 -0.587 0.000 0.866 73 Q CB -0.697 27.608 28.738 -0.722 0.000 0.915 73 Q HN 0.563 nan 8.270 nan 0.000 0.440 74 Y N -0.437 119.708 120.300 -0.258 0.000 2.636 74 Y HA 0.199 5.000 4.550 0.418 0.000 0.260 74 Y C 0.966 176.676 175.900 -0.316 0.000 1.177 74 Y CA -0.561 57.370 58.100 -0.280 0.000 1.209 74 Y CB 0.163 38.523 38.460 -0.167 0.000 1.166 74 Y HN -0.088 nan 8.280 nan 0.000 0.531 75 S N -1.152 114.356 115.700 -0.321 0.000 2.693 75 S HA 0.163 4.883 4.470 0.416 0.000 0.276 75 S C 0.740 175.104 174.600 -0.395 0.000 1.192 75 S CA -0.600 57.423 58.200 -0.294 0.000 0.994 75 S CB 1.284 64.325 63.200 -0.265 0.000 1.012 75 S HN 0.133 nan 8.310 nan 0.000 0.550 76 D N 0.700 120.929 120.400 -0.285 0.000 2.117 76 D HA -0.079 4.811 4.640 0.416 0.000 0.197 76 D C 2.061 178.030 176.300 -0.553 0.000 0.987 76 D CA 1.024 54.819 54.000 -0.341 0.000 0.829 76 D CB -0.670 40.014 40.800 -0.193 0.000 0.961 76 D HN 0.363 nan 8.370 nan 0.000 0.460 77 V N 2.010 121.600 119.914 -0.540 0.000 2.469 77 V HA -0.234 4.136 4.120 0.416 0.000 0.251 77 V C 2.257 178.011 176.094 -0.568 0.000 1.064 77 V CA 1.585 63.560 62.300 -0.542 0.000 1.066 77 V CB -0.683 31.088 31.823 -0.088 0.000 0.667 77 V HN 0.315 nan 8.190 nan 0.000 0.461 78 N N 0.785 118.956 118.700 -0.882 0.000 2.120 78 N HA -0.161 4.829 4.740 0.416 0.000 0.188 78 N C 1.798 176.951 175.510 -0.594 0.000 1.024 78 N CA 1.909 54.279 53.050 -1.134 0.000 0.852 78 N CB -0.025 37.535 38.487 -1.545 0.000 1.003 78 N HN 0.376 nan 8.380 nan 0.000 0.424 79 V N 1.183 120.773 119.914 -0.540 0.000 2.343 79 V HA -0.184 4.186 4.120 0.416 0.000 0.247 79 V C 2.671 178.656 176.094 -0.182 0.000 1.051 79 V CA 1.279 63.416 62.300 -0.272 0.000 1.036 79 V CB -0.541 31.134 31.823 -0.247 0.000 0.654 79 V HN 0.139 nan 8.190 nan 0.000 0.451 80 V N 0.411 120.060 119.914 -0.443 0.000 2.295 80 V HA -0.264 4.106 4.120 0.416 0.000 0.246 80 V C 2.749 178.439 176.094 -0.673 0.000 1.049 80 V CA 2.095 64.004 62.300 -0.652 0.000 1.024 80 V CB -1.188 30.076 31.823 -0.932 0.000 0.648 80 V HN 0.562 nan 8.190 nan 0.000 0.447 81 A N -0.521 121.894 122.820 -0.675 0.000 1.933 81 A HA -0.158 4.412 4.320 0.416 0.000 0.218 81 A C 2.386 179.987 177.584 0.028 0.000 1.175 81 A CA 2.072 53.955 52.037 -0.258 0.000 0.628 81 A CB -0.593 18.512 19.000 0.174 0.000 0.814 81 A HN 0.345 nan 8.150 nan 0.000 0.444 82 V N -0.956 118.934 119.914 -0.040 0.000 2.323 82 V HA -0.230 4.139 4.120 0.416 0.000 0.244 82 V C 2.312 178.315 176.094 -0.152 0.000 1.041 82 V CA 2.302 64.571 62.300 -0.052 0.000 1.025 82 V CB -0.948 30.877 31.823 0.002 0.000 0.656 82 V HN 0.730 nan 8.190 nan 0.000 0.451 83 H N -1.174 117.820 119.070 -0.127 0.000 2.387 83 H HA -0.206 4.600 4.556 0.416 0.000 0.299 83 H C 2.331 177.614 175.328 -0.075 0.000 1.090 83 H CA 2.122 58.094 56.048 -0.126 0.000 1.332 83 H CB -0.082 29.605 29.762 -0.124 0.000 1.386 83 H HN 0.563 nan 8.280 nan 0.000 0.516 84 H N -0.124 118.925 119.070 -0.036 0.000 2.387 84 H HA -0.045 4.759 4.556 0.414 0.000 0.299 84 H C 2.195 177.542 175.328 0.031 0.000 1.090 84 H CA 1.361 57.457 56.048 0.081 0.000 1.332 84 H CB -0.142 29.777 29.762 0.261 0.000 1.386 84 H HN 0.371 nan 8.280 nan 0.000 0.516 85 A N 0.444 123.306 122.820 0.069 0.000 1.902 85 A HA -0.103 4.467 4.320 0.416 0.000 0.217 85 A C 2.491 180.014 177.584 -0.103 0.000 1.181 85 A CA 1.469 53.533 52.037 0.044 0.000 0.623 85 A CB -0.838 18.202 19.000 0.065 0.000 0.818 85 A HN 0.470 nan 8.150 nan 0.000 0.443 86 L N -0.781 120.255 121.223 -0.312 0.000 2.017 86 L HA -0.169 4.421 4.340 0.416 0.000 0.208 86 L C 2.520 179.058 176.870 -0.554 0.000 1.073 86 L CA 1.129 55.529 54.840 -0.734 0.000 0.745 86 L CB -0.504 40.817 42.059 -1.229 0.000 0.894 86 L HN 0.362 nan 8.230 nan 0.000 0.432 87 L N -0.483 120.631 121.223 -0.182 0.000 2.191 87 L HA -0.174 4.416 4.340 0.416 0.000 0.212 87 L C 2.257 179.119 176.870 -0.013 0.000 1.103 87 L CA 1.686 56.609 54.840 0.138 0.000 0.769 87 L CB -0.613 41.602 42.059 0.262 0.000 0.908 87 L HN 0.465 nan 8.230 nan 0.000 0.438 88 T N -5.403 109.026 114.554 -0.208 0.000 3.092 88 T HA 0.055 4.655 4.350 0.416 0.000 0.258 88 T C 1.695 176.185 174.700 -0.349 0.000 1.031 88 T CA 0.343 62.319 62.100 -0.207 0.000 0.925 88 T CB 0.151 68.848 68.868 -0.285 0.000 1.036 88 T HN 0.308 nan 8.240 nan 0.000 0.544 89 S N 0.919 116.335 115.700 -0.474 0.000 2.414 89 S HA 0.372 5.092 4.470 0.416 0.000 0.227 89 S C 2.098 176.503 174.600 -0.325 0.000 1.022 89 S CA 0.805 58.527 58.200 -0.798 0.000 0.958 89 S CB -0.671 62.150 63.200 -0.632 0.000 0.797 89 S HN 1.232 nan 8.310 nan 0.000 0.493 90 G N 0.484 109.195 108.800 -0.148 0.000 2.231 90 G HA2 -0.155 4.055 3.960 0.416 0.000 0.206 90 G HA3 -0.155 4.055 3.960 0.416 0.000 0.206 90 G C -0.033 174.899 174.900 0.053 0.000 0.996 90 G CA -0.059 45.041 45.100 0.001 0.000 0.645 90 G HN 0.477 nan 8.290 nan 0.000 0.498 91 L N 2.812 124.024 121.223 -0.019 0.000 2.464 91 L HA 0.414 5.004 4.340 0.416 0.000 0.264 91 L C -1.090 175.854 176.870 0.123 0.000 1.199 91 L CA -1.540 53.311 54.840 0.018 0.000 0.818 91 L CB 0.459 42.405 42.059 -0.188 0.000 1.102 91 L HN 0.073 nan 8.230 nan 0.000 0.473 92 P HA 0.116 nan 4.420 nan 0.000 0.282 92 P C -0.875 176.153 177.300 -0.454 0.000 1.249 92 P CA -0.429 62.601 63.100 -0.116 0.000 0.806 92 P CB 1.204 32.855 31.700 -0.082 0.000 0.984 93 V N 2.640 122.177 119.914 -0.627 0.000 2.450 93 V HA 0.209 4.579 4.120 0.416 0.000 0.281 93 V C 1.108 176.769 176.094 -0.722 0.000 1.019 93 V CA 0.982 62.596 62.300 -1.143 0.000 1.062 93 V CB -0.681 30.776 31.823 -0.612 0.000 0.979 93 V HN 0.922 nan 8.190 nan 0.000 0.477 94 S N 3.318 118.560 115.700 -0.763 0.000 2.727 94 S HA 0.546 5.266 4.470 0.416 0.000 0.278 94 S C -0.889 173.656 174.600 -0.092 0.000 1.186 94 S CA -1.162 56.876 58.200 -0.270 0.000 0.836 94 S CB 1.574 64.684 63.200 -0.151 0.000 1.186 94 S HN 0.573 nan 8.310 nan 0.000 0.499 95 E N 0.272 120.454 120.200 -0.030 0.000 2.366 95 E HA 0.540 5.140 4.350 0.416 0.000 0.266 95 E C -0.562 176.059 176.600 0.035 0.000 1.051 95 E CA -0.667 55.743 56.400 0.016 0.000 0.884 95 E CB 1.454 31.154 29.700 -0.001 0.000 1.006 95 E HN 0.648 nan 8.360 nan 0.000 0.417 96 V N -0.731 119.201 119.914 0.029 0.000 2.971 96 V HA 0.460 4.830 4.120 0.416 0.000 0.309 96 V C -0.919 175.122 176.094 -0.089 0.000 1.130 96 V CA -1.189 61.097 62.300 -0.024 0.000 0.964 96 V CB 2.256 34.052 31.823 -0.044 0.000 1.029 96 V HN 0.438 nan 8.190 nan 0.000 0.427 97 D N 2.711 123.040 120.400 -0.118 0.000 2.181 97 D HA 0.779 5.668 4.640 0.416 0.000 0.248 97 D C -0.208 175.946 176.300 -0.244 0.000 1.020 97 D CA 0.054 53.962 54.000 -0.152 0.000 0.891 97 D CB 2.291 43.016 40.800 -0.124 0.000 1.187 97 D HN 0.959 nan 8.370 nan 0.000 0.443 98 I N -2.541 117.856 120.570 -0.289 0.000 3.074 98 I HA 0.676 5.096 4.170 0.416 0.000 0.310 98 I C -1.334 174.582 176.117 -0.336 0.000 1.153 98 I CA -1.029 60.046 61.300 -0.375 0.000 0.993 98 I CB 2.283 40.010 38.000 -0.455 0.000 1.237 98 I HN -0.026 nan 8.210 nan 0.000 0.443 99 V N 3.084 122.793 119.914 -0.342 0.000 2.483 99 V HA 0.452 4.822 4.120 0.416 0.000 0.297 99 V C 0.208 176.248 176.094 -0.090 0.000 1.027 99 V CA -0.428 61.770 62.300 -0.168 0.000 0.855 99 V CB 1.165 32.944 31.823 -0.074 0.000 0.995 99 V HN 1.125 nan 8.190 nan 0.000 0.424 100 C N 2.473 121.747 119.300 -0.044 0.000 2.656 100 C HA 1.027 5.737 4.460 0.416 0.000 0.404 100 C C 0.562 175.598 174.990 0.076 0.000 1.423 100 C CA -0.255 58.771 59.018 0.013 0.000 1.784 100 C CB 1.510 29.279 27.740 0.049 0.000 2.093 100 C HN 0.916 nan 8.230 nan 0.000 0.492 101 T N -0.754 113.854 114.554 0.091 0.000 2.924 101 T HA 0.736 5.336 4.350 0.416 0.000 0.291 101 T C -1.020 173.732 174.700 0.086 0.000 1.045 101 T CA -0.626 61.523 62.100 0.082 0.000 1.015 101 T CB 1.197 70.106 68.868 0.068 0.000 1.103 101 T HN 0.805 nan 8.240 nan 0.000 0.496 102 L N 1.742 123.027 121.223 0.103 0.000 2.386 102 L HA 0.510 5.100 4.340 0.416 0.000 0.271 102 L C -2.589 174.345 176.870 0.106 0.000 0.993 102 L CA -2.766 52.137 54.840 0.105 0.000 0.819 102 L CB 2.865 45.035 42.059 0.185 0.000 1.294 102 L HN 0.467 nan 8.230 nan 0.000 0.414 103 P HA 0.027 nan 4.420 nan 0.000 0.266 103 P C 0.915 178.303 177.300 0.148 0.000 1.193 103 P CA 0.029 63.189 63.100 0.099 0.000 0.770 103 P CB 0.676 32.428 31.700 0.087 0.000 0.836 104 L N 1.596 122.916 121.223 0.163 0.000 2.021 104 L HA -0.259 4.331 4.340 0.416 0.000 0.215 104 L C 2.170 179.221 176.870 0.302 0.000 1.074 104 L CA 2.631 57.630 54.840 0.266 0.000 0.760 104 L CB -1.294 40.900 42.059 0.225 0.000 0.889 104 L HN 0.519 nan 8.230 nan 0.000 0.433 105 T N -4.617 110.057 114.554 0.200 0.000 3.160 105 T HA -0.017 4.583 4.350 0.416 0.000 0.257 105 T C 1.483 176.274 174.700 0.152 0.000 1.147 105 T CA 0.416 62.618 62.100 0.169 0.000 1.064 105 T CB 0.074 69.005 68.868 0.105 0.000 0.949 105 T HN 0.238 nan 8.240 nan 0.000 0.526 106 E N 0.033 120.329 120.200 0.161 0.000 2.206 106 E HA 0.141 4.741 4.350 0.416 0.000 0.195 106 E C 1.459 178.127 176.600 0.112 0.000 0.935 106 E CA 0.336 56.825 56.400 0.150 0.000 0.875 106 E CB -0.353 29.448 29.700 0.169 0.000 0.841 106 E HN 0.639 nan 8.360 nan 0.000 0.477 107 Y N 0.036 120.318 120.300 -0.029 0.000 2.293 107 Y HA -0.129 4.671 4.550 0.417 0.000 0.291 107 Y C 0.166 175.854 175.900 -0.353 0.000 1.137 107 Y CA 1.119 59.087 58.100 -0.219 0.000 1.202 107 Y CB 0.293 38.533 38.460 -0.367 0.000 0.990 107 Y HN -0.105 nan 8.280 nan 0.000 0.537 108 Y N 0.881 121.322 120.300 0.234 0.000 2.429 108 Y HA 0.266 5.066 4.550 0.416 0.000 0.342 108 Y C 0.102 176.047 175.900 0.076 0.000 1.004 108 Y CA -1.565 56.626 58.100 0.152 0.000 1.075 108 Y CB 0.815 39.383 38.460 0.181 0.000 1.214 108 Y HN 0.077 nan 8.280 nan 0.000 0.455 109 D N 0.593 121.120 120.400 0.211 0.000 2.478 109 D HA 0.109 4.999 4.640 0.416 0.000 0.269 109 D C 0.948 177.313 176.300 0.108 0.000 1.232 109 D CA -0.773 53.296 54.000 0.114 0.000 1.059 109 D CB 0.447 41.285 40.800 0.065 0.000 1.104 109 D HN 0.647 nan 8.370 nan 0.000 0.566 110 R N -0.727 119.807 120.500 0.057 0.000 2.328 110 R HA -0.008 4.582 4.340 0.416 0.000 0.207 110 R C 0.143 176.460 176.300 0.027 0.000 1.056 110 R CA 0.923 57.042 56.100 0.032 0.000 1.016 110 R CB -0.862 29.443 30.300 0.008 0.000 0.872 110 R HN 0.389 nan 8.270 nan 0.000 0.471 111 N N 0.693 119.419 118.700 0.044 0.000 2.235 111 N HA 0.064 5.053 4.740 0.416 0.000 0.209 111 N C -0.637 174.896 175.510 0.040 0.000 1.122 111 N CA -0.290 52.780 53.050 0.033 0.000 0.845 111 N CB 0.435 38.943 38.487 0.034 0.000 1.004 111 N HN 0.161 nan 8.380 nan 0.000 0.499 112 N N 1.491 120.225 118.700 0.057 0.000 2.735 112 N HA -0.181 4.809 4.740 0.416 0.000 0.248 112 N C -1.067 174.519 175.510 0.126 0.000 1.083 112 N CA 1.048 54.100 53.050 0.003 0.000 0.703 112 N CB -1.200 37.213 38.487 -0.125 0.000 1.005 112 N HN 0.547 nan 8.380 nan 0.000 0.550 113 Q N -0.542 119.416 119.800 0.262 0.000 2.377 113 Q HA 0.482 5.072 4.340 0.416 0.000 0.271 113 Q C -2.558 173.626 176.000 0.307 0.000 1.077 113 Q CA -1.924 54.048 55.803 0.283 0.000 0.820 113 Q CB 1.916 30.734 28.738 0.133 0.000 1.347 113 Q HN -0.061 nan 8.270 nan 0.000 0.444 114 P HA -0.158 nan 4.420 nan 0.000 0.261 114 P C -0.757 176.445 177.300 -0.164 0.000 1.173 114 P CA 0.386 63.408 63.100 -0.131 0.000 0.760 114 P CB 0.349 31.972 31.700 -0.129 0.000 0.783 115 N N 2.748 121.281 118.700 -0.279 0.000 2.602 115 N HA 0.017 5.007 4.740 0.416 0.000 0.238 115 N C 1.080 176.459 175.510 -0.218 0.000 1.084 115 N CA 0.062 53.009 53.050 -0.171 0.000 0.952 115 N CB 0.236 38.653 38.487 -0.117 0.000 1.244 115 N HN 0.312 nan 8.380 nan 0.000 0.512 116 T N 0.272 114.729 114.554 -0.161 0.000 2.759 116 T HA -0.214 4.386 4.350 0.416 0.000 0.269 116 T C 1.378 176.006 174.700 -0.119 0.000 1.042 116 T CA 1.394 63.409 62.100 -0.143 0.000 1.140 116 T CB -0.131 68.682 68.868 -0.092 0.000 0.864 116 T HN 0.623 nan 8.240 nan 0.000 0.455 117 E N 1.462 121.598 120.200 -0.106 0.000 2.058 117 E HA -0.227 4.373 4.350 0.416 0.000 0.194 117 E C 2.097 178.621 176.600 -0.126 0.000 0.997 117 E CA 1.490 57.826 56.400 -0.106 0.000 0.801 117 E CB -0.189 29.451 29.700 -0.100 0.000 0.746 117 E HN 0.460 nan 8.360 nan 0.000 0.450 118 N N 0.485 119.112 118.700 -0.122 0.000 2.188 118 N HA -0.099 4.891 4.740 0.416 0.000 0.184 118 N C 1.972 177.481 175.510 -0.002 0.000 1.018 118 N CA 1.050 54.053 53.050 -0.077 0.000 0.858 118 N CB -0.219 38.280 38.487 0.021 0.000 0.989 118 N HN 0.285 nan 8.380 nan 0.000 0.426 119 I N 1.282 121.793 120.570 -0.098 0.000 2.226 119 I HA -0.212 4.208 4.170 0.416 0.000 0.245 119 I C 2.087 178.191 176.117 -0.022 0.000 1.100 119 I CA 1.084 62.330 61.300 -0.091 0.000 1.374 119 I CB -0.055 37.807 38.000 -0.229 0.000 1.057 119 I HN 0.030 nan 8.210 nan 0.000 0.413 120 E N 0.464 120.636 120.200 -0.046 0.000 2.072 120 E HA -0.214 4.386 4.350 0.416 0.000 0.191 120 E C 2.165 178.756 176.600 -0.015 0.000 0.985 120 E CA 0.886 57.269 56.400 -0.028 0.000 0.801 120 E CB -0.361 29.312 29.700 -0.046 0.000 0.750 120 E HN 0.384 nan 8.360 nan 0.000 0.452 121 R N 1.010 121.485 120.500 -0.042 0.000 2.103 121 R HA -0.209 4.381 4.340 0.416 0.000 0.242 121 R C 2.188 178.524 176.300 0.059 0.000 1.142 121 R CA 1.963 58.026 56.100 -0.062 0.000 0.960 121 R CB -0.008 30.141 30.300 -0.251 0.000 0.858 121 R HN -0.111 nan 8.270 nan 0.000 0.439 122 K N 0.826 121.323 120.400 0.162 0.000 2.057 122 K HA -0.112 4.458 4.320 0.416 0.000 0.206 122 K C 1.741 178.392 176.600 0.085 0.000 1.050 122 K CA 1.775 58.147 56.287 0.140 0.000 0.935 122 K CB 0.056 32.648 32.500 0.154 0.000 0.715 122 K HN 0.134 nan 8.250 nan 0.000 0.439 123 K N -0.366 120.100 120.400 0.111 0.000 2.097 123 K HA -0.027 4.543 4.320 0.416 0.000 0.205 123 K C 2.079 178.745 176.600 0.110 0.000 1.050 123 K CA 1.181 57.557 56.287 0.148 0.000 0.938 123 K CB -0.186 32.363 32.500 0.082 0.000 0.718 123 K HN 0.224 nan 8.250 nan 0.000 0.442 124 A N 1.634 124.475 122.820 0.035 0.000 1.969 124 A HA -0.198 4.372 4.320 0.416 0.000 0.218 124 A C 1.901 179.462 177.584 -0.039 0.000 1.169 124 A CA 1.636 53.674 52.037 0.003 0.000 0.635 124 A CB -0.575 18.411 19.000 -0.022 0.000 0.810 124 A HN 0.258 nan 8.150 nan 0.000 0.445 125 N N -0.353 118.275 118.700 -0.120 0.000 2.104 125 N HA -0.143 4.847 4.740 0.416 0.000 0.190 125 N C 0.993 176.313 175.510 -0.317 0.000 1.024 125 N CA 1.576 54.459 53.050 -0.279 0.000 0.853 125 N CB -0.554 37.651 38.487 -0.470 0.000 1.008 125 N HN 0.483 nan 8.380 nan 0.000 0.424 126 F N -0.106 119.811 119.950 -0.055 0.000 2.805 126 F HA 0.145 4.922 4.527 0.415 0.000 0.301 126 F C 1.872 177.667 175.800 -0.008 0.000 1.196 126 F CA 0.153 58.124 58.000 -0.048 0.000 1.439 126 F CB 0.156 39.111 39.000 -0.077 0.000 1.117 126 F HN -0.024 nan 8.300 nan 0.000 0.581 127 R N 0.077 120.644 120.500 0.111 0.000 2.280 127 R HA 0.063 4.653 4.340 0.416 0.000 0.195 127 R C 0.464 176.797 176.300 0.055 0.000 0.935 127 R CA -0.038 56.111 56.100 0.082 0.000 1.033 127 R CB 0.097 30.426 30.300 0.048 0.000 0.964 127 R HN 0.112 nan 8.270 nan 0.000 0.489 128 K N 1.830 122.245 120.400 0.026 0.000 2.484 128 K HA -0.030 4.540 4.320 0.416 0.000 0.280 128 K C -0.215 176.406 176.600 0.036 0.000 1.013 128 K CA 0.516 56.807 56.287 0.007 0.000 1.029 128 K CB 0.446 32.921 32.500 -0.042 0.000 0.902 128 K HN -0.273 nan 8.250 nan 0.000 0.481 129 K N 2.496 122.914 120.400 0.029 0.000 2.218 129 K HA 0.335 4.904 4.320 0.416 0.000 0.276 129 K C -0.185 176.421 176.600 0.010 0.000 1.022 129 K CA -0.118 56.186 56.287 0.029 0.000 0.946 129 K CB 0.656 33.176 32.500 0.032 0.000 1.000 129 K HN 0.464 nan 8.250 nan 0.000 0.468 130 I N 1.125 121.674 120.570 -0.036 0.000 2.785 130 I HA 0.475 4.895 4.170 0.416 0.000 0.302 130 I C -0.961 175.162 176.117 0.011 0.000 1.069 130 I CA -0.411 60.858 61.300 -0.051 0.000 1.045 130 I CB 2.094 39.918 38.000 -0.294 0.000 1.236 130 I HN 0.789 nan 8.210 nan 0.000 0.429 131 T N 4.397 119.025 114.554 0.123 0.000 2.900 131 T HA 0.627 5.227 4.350 0.416 0.000 0.295 131 T C -1.259 173.563 174.700 0.203 0.000 1.044 131 T CA -0.705 61.475 62.100 0.134 0.000 0.995 131 T CB 1.884 70.829 68.868 0.127 0.000 1.072 131 T HN 0.415 nan 8.240 nan 0.000 0.473 132 L N 2.165 123.451 121.223 0.105 0.000 2.365 132 L HA 0.662 5.252 4.340 0.416 0.000 0.273 132 L C -1.034 175.756 176.870 -0.134 0.000 1.000 132 L CA -0.659 54.169 54.840 -0.020 0.000 0.819 132 L CB 1.687 43.771 42.059 0.041 0.000 1.284 132 L HN 0.708 nan 8.230 nan 0.000 0.418 133 N N 3.505 122.023 118.700 -0.303 0.000 2.442 133 N HA 0.479 5.469 4.740 0.416 0.000 0.265 133 N C 0.895 176.238 175.510 -0.278 0.000 1.138 133 N CA 0.833 53.677 53.050 -0.343 0.000 0.956 133 N CB 1.165 39.284 38.487 -0.613 0.000 1.067 133 N HN 0.924 nan 8.380 nan 0.000 0.474 134 G N 0.437 109.121 108.800 -0.193 0.000 2.136 134 G HA2 -0.101 4.109 3.960 0.416 0.000 0.242 134 G HA3 -0.101 4.109 3.960 0.416 0.000 0.242 134 G C 0.317 175.138 174.900 -0.132 0.000 0.989 134 G CA 0.101 45.105 45.100 -0.162 0.000 0.682 134 G HN 0.981 nan 8.290 nan 0.000 0.522 135 G N -1.327 107.410 108.800 -0.104 0.000 2.559 135 G HA2 0.545 4.755 3.960 0.416 0.000 0.291 135 G HA3 0.545 4.755 3.960 0.416 0.000 0.291 135 G C -1.624 173.260 174.900 -0.026 0.000 1.424 135 G CA -0.279 44.782 45.100 -0.065 0.000 0.786 135 G HN 0.145 nan 8.290 nan 0.000 0.485 136 D N 0.797 121.187 120.400 -0.016 0.000 2.210 136 D HA 0.504 5.394 4.640 0.416 0.000 0.249 136 D C 0.386 176.714 176.300 0.045 0.000 1.062 136 D CA 0.209 54.204 54.000 -0.009 0.000 0.891 136 D CB 1.902 42.669 40.800 -0.055 0.000 1.186 136 D HN 0.531 nan 8.370 nan 0.000 0.432 137 T N -1.317 113.285 114.554 0.081 0.000 2.918 137 T HA 0.505 5.105 4.350 0.416 0.000 0.286 137 T C 0.217 175.040 174.700 0.206 0.000 1.026 137 T CA -0.779 61.443 62.100 0.203 0.000 1.031 137 T CB 0.674 69.632 68.868 0.149 0.000 1.046 137 T HN 0.035 nan 8.240 nan 0.000 0.479 138 F N 1.279 121.324 119.950 0.158 0.000 2.539 138 F HA 0.362 5.139 4.527 0.417 0.000 0.340 138 F C 1.496 177.386 175.800 0.150 0.000 1.185 138 F CA 0.049 58.109 58.000 0.101 0.000 1.333 138 F CB 0.425 39.445 39.000 0.034 0.000 1.152 138 F HN 0.560 nan 8.300 nan 0.000 0.602 139 T N 3.747 118.452 114.554 0.251 0.000 2.786 139 T HA 0.487 5.087 4.350 0.416 0.000 0.283 139 T C -0.095 174.676 174.700 0.119 0.000 0.992 139 T CA -0.485 61.722 62.100 0.178 0.000 0.954 139 T CB 0.471 69.390 68.868 0.084 0.000 0.934 139 T HN 0.248 nan 8.240 nan 0.000 0.440 140 I N 4.743 125.375 120.570 0.103 0.000 2.337 140 I HA 0.212 4.632 4.170 0.416 0.000 0.291 140 I C 1.061 177.174 176.117 -0.006 0.000 1.046 140 I CA -0.543 60.746 61.300 -0.019 0.000 1.324 140 I CB 0.704 38.650 38.000 -0.089 0.000 1.409 140 I HN 0.467 nan 8.210 nan 0.000 0.494 141 K N 3.916 124.294 120.400 -0.036 0.000 2.890 141 K HA 0.158 4.727 4.320 0.416 0.000 0.187 141 K C -0.040 176.536 176.600 -0.040 0.000 1.103 141 K CA -0.024 56.249 56.287 -0.024 0.000 1.284 141 K CB -0.352 32.133 32.500 -0.025 0.000 1.754 141 K HN 0.439 nan 8.250 nan 0.000 0.471 142 D N 1.050 121.417 120.400 -0.055 0.000 2.350 142 D HA 0.170 5.060 4.640 0.416 0.000 0.249 142 D C -1.192 175.051 176.300 -0.095 0.000 1.119 142 D CA -0.051 53.915 54.000 -0.057 0.000 0.886 142 D CB 0.757 41.526 40.800 -0.051 0.000 1.195 142 D HN -0.120 nan 8.370 nan 0.000 0.437 143 V N 4.839 124.713 119.914 -0.067 0.000 2.407 143 V HA 0.334 4.704 4.120 0.416 0.000 0.291 143 V C 0.100 176.172 176.094 -0.037 0.000 1.018 143 V CA -0.792 61.457 62.300 -0.084 0.000 0.842 143 V CB 1.416 33.227 31.823 -0.020 0.000 0.996 143 V HN 0.475 nan 8.190 nan 0.000 0.426 144 K N 3.201 123.569 120.400 -0.053 0.000 2.156 144 K HA 0.819 5.389 4.320 0.416 0.000 0.254 144 K C -1.231 175.385 176.600 0.028 0.000 0.950 144 K CA -0.777 55.507 56.287 -0.004 0.000 0.849 144 K CB 2.623 35.117 32.500 -0.009 0.000 1.100 144 K HN 0.418 nan 8.250 nan 0.000 0.434 145 V N 3.694 123.657 119.914 0.082 0.000 2.540 145 V HA 0.434 4.803 4.120 0.416 0.000 0.302 145 V C -0.384 175.817 176.094 0.178 0.000 1.035 145 V CA -0.755 61.628 62.300 0.138 0.000 0.873 145 V CB 1.570 33.500 31.823 0.178 0.000 0.992 145 V HN 0.736 nan 8.190 nan 0.000 0.428 146 M N 6.622 126.276 119.600 0.091 0.000 2.598 146 M HA 0.558 5.287 4.480 0.416 0.000 0.317 146 M C -2.689 173.463 176.300 -0.246 0.000 1.179 146 M CA -1.871 53.387 55.300 -0.070 0.000 0.936 146 M CB 3.022 35.595 32.600 -0.044 0.000 1.713 146 M HN 0.368 nan 8.290 nan 0.000 0.460 147 P HA 0.199 nan 4.420 nan 0.000 0.279 147 P C -1.146 176.039 177.300 -0.191 0.000 1.252 147 P CA -0.257 62.472 63.100 -0.619 0.000 0.811 147 P CB 0.713 31.842 31.700 -0.953 0.000 1.035 148 E N 0.109 120.277 120.200 -0.054 0.000 2.421 148 E HA 0.108 4.708 4.350 0.416 0.000 0.253 148 E C 0.892 177.496 176.600 0.007 0.000 1.277 148 E CA -0.118 56.281 56.400 -0.002 0.000 0.968 148 E CB 0.037 29.756 29.700 0.032 0.000 1.040 148 E HN 0.599 nan 8.360 nan 0.000 0.512 149 S N -0.544 115.161 115.700 0.009 0.000 2.260 149 S HA -0.310 4.410 4.470 0.416 0.000 0.243 149 S C 1.392 175.991 174.600 -0.000 0.000 1.065 149 S CA 1.646 59.849 58.200 0.006 0.000 2.199 149 S CB -1.666 61.549 63.200 0.025 0.000 1.307 149 S HN 0.587 nan 8.310 nan 0.000 0.497 150 I N 3.267 123.843 120.570 0.010 0.000 2.151 150 I HA -0.139 4.281 4.170 0.416 0.000 0.243 150 I C -0.577 175.556 176.117 0.026 0.000 1.080 150 I CA 2.084 63.396 61.300 0.019 0.000 1.339 150 I CB -1.510 36.510 38.000 0.034 0.000 1.039 150 I HN 0.396 nan 8.210 nan 0.000 0.409 151 P HA -0.183 nan 4.420 nan 0.000 0.216 151 P C 1.500 178.815 177.300 0.025 0.000 1.150 151 P CA 1.837 64.933 63.100 -0.006 0.000 0.843 151 P CB -0.034 31.645 31.700 -0.035 0.000 0.787 152 A N -0.327 122.496 122.820 0.006 0.000 1.933 152 A HA -0.039 4.531 4.320 0.416 0.000 0.218 152 A C 2.302 179.866 177.584 -0.034 0.000 1.175 152 A CA 1.928 53.960 52.037 -0.008 0.000 0.628 152 A CB -1.645 17.345 19.000 -0.016 0.000 0.814 152 A HN 0.317 nan 8.150 nan 0.000 0.444 153 G N -3.035 105.742 108.800 -0.037 0.000 3.042 153 G HA2 0.084 4.294 3.960 0.416 0.000 0.212 153 G HA3 0.084 4.294 3.960 0.416 0.000 0.212 153 G C 1.143 175.985 174.900 -0.096 0.000 1.166 153 G CA 0.569 45.606 45.100 -0.105 0.000 0.767 153 G HN 0.481 nan 8.290 nan 0.000 0.546 154 Y N 1.567 121.792 120.300 -0.125 0.000 2.165 154 Y HA -0.160 4.639 4.550 0.416 0.000 0.286 154 Y C 2.637 178.457 175.900 -0.132 0.000 1.155 154 Y CA 1.926 59.958 58.100 -0.113 0.000 1.164 154 Y CB 0.200 38.608 38.460 -0.086 0.000 0.978 154 Y HN 0.217 nan 8.280 nan 0.000 0.513 155 E N -0.581 119.521 120.200 -0.163 0.000 2.058 155 E HA -0.198 4.402 4.350 0.416 0.000 0.194 155 E C 2.374 178.777 176.600 -0.330 0.000 0.997 155 E CA 1.714 57.975 56.400 -0.232 0.000 0.801 155 E CB -0.534 29.089 29.700 -0.128 0.000 0.746 155 E HN 0.398 nan 8.360 nan 0.000 0.450 156 V N 1.551 121.239 119.914 -0.377 0.000 2.358 156 V HA -0.219 4.150 4.120 0.416 0.000 0.246 156 V C 2.543 178.393 176.094 -0.406 0.000 1.047 156 V CA 1.176 63.192 62.300 -0.472 0.000 1.035 156 V CB -0.458 30.903 31.823 -0.771 0.000 0.658 156 V HN 0.202 nan 8.190 nan 0.000 0.452 157 L N -0.431 120.564 121.223 -0.380 0.000 2.079 157 L HA -0.277 4.313 4.340 0.416 0.000 0.210 157 L C 2.672 179.334 176.870 -0.347 0.000 1.081 157 L CA 1.640 56.285 54.840 -0.325 0.000 0.752 157 L CB -0.573 41.342 42.059 -0.240 0.000 0.896 157 L HN 0.406 nan 8.230 nan 0.000 0.433 158 Q N -0.492 119.020 119.800 -0.479 0.000 2.170 158 Q HA -0.191 4.399 4.340 0.416 0.000 0.203 158 Q C 1.871 177.729 176.000 -0.237 0.000 0.976 158 Q CA 1.109 56.675 55.803 -0.396 0.000 0.858 158 Q CB 0.030 28.497 28.738 -0.451 0.000 0.907 158 Q HN 0.502 nan 8.270 nan 0.000 0.433 159 E N -0.062 120.002 120.200 -0.228 0.000 2.371 159 E HA -0.013 4.587 4.350 0.416 0.000 0.194 159 E C 0.023 176.545 176.600 -0.130 0.000 1.012 159 E CA 0.194 56.504 56.400 -0.150 0.000 0.860 159 E CB 0.216 29.840 29.700 -0.127 0.000 0.811 159 E HN 0.165 nan 8.360 nan 0.000 0.502 160 L N 2.047 123.160 121.223 -0.183 0.000 2.371 160 L HA 0.106 4.696 4.340 0.416 0.000 0.272 160 L C 0.387 177.208 176.870 -0.081 0.000 1.124 160 L CA -0.144 54.599 54.840 -0.161 0.000 0.816 160 L CB 0.472 42.376 42.059 -0.259 0.000 1.129 160 L HN -0.131 nan 8.230 nan 0.000 0.448 161 D N 0.466 120.850 120.400 -0.027 0.000 2.362 161 D HA 0.028 4.918 4.640 0.416 0.000 0.242 161 D C 0.803 177.098 176.300 -0.008 0.000 1.132 161 D CA -0.012 53.984 54.000 -0.008 0.000 0.907 161 D CB 0.968 41.779 40.800 0.018 0.000 1.195 161 D HN 0.569 nan 8.370 nan 0.000 0.429 162 E N 0.924 121.122 120.200 -0.004 0.000 2.209 162 E HA -0.113 4.487 4.350 0.416 0.000 0.196 162 E C 1.415 178.023 176.600 0.015 0.000 0.993 162 E CA 0.882 57.283 56.400 0.001 0.000 0.819 162 E CB -0.081 29.622 29.700 0.004 0.000 0.745 162 E HN 0.506 nan 8.360 nan 0.000 0.477 163 L N 0.437 121.674 121.223 0.023 0.000 2.509 163 L HA 0.049 4.639 4.340 0.416 0.000 0.222 163 L C 0.312 177.213 176.870 0.051 0.000 1.123 163 L CA -0.099 54.760 54.840 0.033 0.000 0.856 163 L CB 0.096 42.172 42.059 0.029 0.000 0.985 163 L HN 0.044 nan 8.230 nan 0.000 0.456 164 D N 0.101 120.536 120.400 0.059 0.000 2.411 164 D HA 0.384 5.274 4.640 0.416 0.000 0.251 164 D C 0.067 176.422 176.300 0.091 0.000 1.201 164 D CA 0.227 54.290 54.000 0.105 0.000 0.996 164 D CB 1.424 42.309 40.800 0.142 0.000 1.101 164 D HN 0.021 nan 8.370 nan 0.000 0.504 165 S N -0.306 115.485 115.700 0.152 0.000 2.542 165 S HA 0.471 5.191 4.470 0.416 0.000 0.276 165 S C -1.413 173.293 174.600 0.177 0.000 1.148 165 S CA -1.013 57.261 58.200 0.125 0.000 0.886 165 S CB 1.087 64.371 63.200 0.140 0.000 1.109 165 S HN 0.282 nan 8.310 nan 0.000 0.458 166 L N 2.380 123.648 121.223 0.076 0.000 2.295 166 L HA 0.759 5.349 4.340 0.416 0.000 0.285 166 L C -1.037 175.834 176.870 0.002 0.000 1.035 166 L CA -0.813 54.060 54.840 0.054 0.000 0.806 166 L CB 1.316 43.339 42.059 -0.061 0.000 1.214 166 L HN 0.840 nan 8.230 nan 0.000 0.426 167 L N 6.569 127.748 121.223 -0.072 0.000 2.257 167 L HA 0.550 5.139 4.340 0.416 0.000 0.290 167 L C -0.845 175.876 176.870 -0.248 0.000 1.044 167 L CA 0.178 54.855 54.840 -0.271 0.000 0.810 167 L CB 0.645 42.319 42.059 -0.642 0.000 1.193 167 L HN 0.538 nan 8.230 nan 0.000 0.425 168 I N 6.746 127.188 120.570 -0.214 0.000 2.330 168 I HA 0.351 4.771 4.170 0.416 0.000 0.289 168 I C -0.506 175.500 176.117 -0.185 0.000 1.001 168 I CA -0.314 60.887 61.300 -0.165 0.000 1.193 168 I CB 1.171 39.111 38.000 -0.100 0.000 1.345 168 I HN 0.489 nan 8.210 nan 0.000 0.461 169 I N 5.467 125.930 120.570 -0.178 0.000 2.328 169 I HA 0.225 4.645 4.170 0.416 0.000 0.287 169 I C -0.647 175.417 176.117 -0.089 0.000 1.012 169 I CA -0.309 60.898 61.300 -0.154 0.000 1.195 169 I CB 1.388 39.289 38.000 -0.165 0.000 1.350 169 I HN 0.501 nan 8.210 nan 0.000 0.464 170 D N 7.244 127.608 120.400 -0.060 0.000 2.414 170 D HA 0.342 5.232 4.640 0.416 0.000 0.232 170 D C -1.229 175.056 176.300 -0.025 0.000 1.070 170 D CA -0.455 53.524 54.000 -0.035 0.000 0.839 170 D CB 1.367 42.157 40.800 -0.018 0.000 1.079 170 D HN 0.220 nan 8.370 nan 0.000 0.521 171 L N 4.644 125.850 121.223 -0.028 0.000 2.262 171 L HA 0.758 5.348 4.340 0.416 0.000 0.288 171 L C 0.293 177.145 176.870 -0.031 0.000 1.035 171 L CA -0.125 54.700 54.840 -0.025 0.000 0.820 171 L CB 0.922 42.966 42.059 -0.025 0.000 1.204 171 L HN 0.440 nan 8.230 nan 0.000 0.424 172 G N 2.545 111.327 108.800 -0.029 0.000 2.671 172 G HA2 0.434 4.644 3.960 0.416 0.000 0.275 172 G HA3 0.434 4.644 3.960 0.416 0.000 0.275 172 G C 0.687 175.556 174.900 -0.052 0.000 1.368 172 G CA -0.216 44.858 45.100 -0.042 0.000 1.044 172 G HN 0.760 nan 8.290 nan 0.000 0.543 173 G N -1.419 107.340 108.800 -0.070 0.000 2.422 173 G HA2 0.032 4.242 3.960 0.416 0.000 0.218 173 G HA3 0.032 4.242 3.960 0.416 0.000 0.218 173 G C 1.345 176.203 174.900 -0.070 0.000 1.146 173 G CA 2.203 47.255 45.100 -0.081 0.000 0.769 173 G HN 1.131 nan 8.290 nan 0.000 0.547 174 T N -3.121 111.396 114.554 -0.063 0.000 3.087 174 T HA 0.335 4.934 4.350 0.416 0.000 0.283 174 T C 0.556 175.242 174.700 -0.022 0.000 0.956 174 T CA 0.710 62.781 62.100 -0.048 0.000 0.894 174 T CB 0.600 69.431 68.868 -0.063 0.000 1.160 174 T HN 0.471 nan 8.240 nan 0.000 0.532 175 T N 0.262 114.808 114.554 -0.014 0.000 2.864 175 T HA 0.754 5.353 4.350 0.416 0.000 0.299 175 T C -1.772 172.936 174.700 0.013 0.000 1.166 175 T CA -0.948 61.158 62.100 0.011 0.000 1.007 175 T CB 2.151 71.033 68.868 0.024 0.000 1.219 175 T HN 0.224 nan 8.240 nan 0.000 0.506 176 L N 1.411 122.655 121.223 0.035 0.000 2.406 176 L HA 0.714 5.304 4.340 0.416 0.000 0.270 176 L C -1.936 174.975 176.870 0.068 0.000 0.982 176 L CA -0.288 54.570 54.840 0.031 0.000 0.843 176 L CB 1.434 43.505 42.059 0.021 0.000 1.225 176 L HN 0.714 nan 8.230 nan 0.000 0.412 177 D N 5.811 126.244 120.400 0.056 0.000 2.375 177 D HA 0.611 5.501 4.640 0.416 0.000 0.247 177 D C -0.574 175.759 176.300 0.055 0.000 1.061 177 D CA 0.185 54.240 54.000 0.093 0.000 0.834 177 D CB 2.455 43.306 40.800 0.084 0.000 1.247 177 D HN 0.451 nan 8.370 nan 0.000 0.489 178 I N 1.063 121.694 120.570 0.103 0.000 2.545 178 I HA 0.414 4.834 4.170 0.416 0.000 0.292 178 I C -0.070 176.096 176.117 0.081 0.000 1.040 178 I CA -0.705 60.577 61.300 -0.031 0.000 1.068 178 I CB 1.993 39.850 38.000 -0.237 0.000 1.251 178 I HN 0.312 nan 8.210 nan 0.000 0.424 179 S N 4.646 120.329 115.700 -0.030 0.000 2.595 179 S HA 0.589 5.309 4.470 0.416 0.000 0.281 179 S C -1.123 173.494 174.600 0.028 0.000 1.117 179 S CA -0.770 57.489 58.200 0.097 0.000 0.873 179 S CB 2.463 65.700 63.200 0.062 0.000 1.108 179 S HN 0.680 nan 8.310 nan 0.000 0.477 180 Q N 1.535 121.437 119.800 0.170 0.000 2.309 180 Q HA 0.653 5.243 4.340 0.416 0.000 0.270 180 Q C -1.980 174.077 176.000 0.095 0.000 1.023 180 Q CA -0.670 55.218 55.803 0.143 0.000 0.758 180 Q CB 1.759 30.699 28.738 0.336 0.000 1.247 180 Q HN 0.710 nan 8.270 nan 0.000 0.455 181 V N 4.376 124.320 119.914 0.049 0.000 2.604 181 V HA 0.450 4.820 4.120 0.416 0.000 0.305 181 V C -0.097 176.012 176.094 0.024 0.000 1.043 181 V CA -0.994 61.321 62.300 0.024 0.000 0.888 181 V CB 1.846 33.670 31.823 0.001 0.000 0.995 181 V HN 0.869 nan 8.190 nan 0.000 0.429 182 M N 2.539 122.153 119.600 0.023 0.000 2.240 182 M HA 0.297 5.027 4.480 0.416 0.000 0.333 182 M C 1.036 177.329 176.300 -0.012 0.000 1.110 182 M CA 0.054 55.366 55.300 0.019 0.000 1.173 182 M CB 0.236 32.850 32.600 0.022 0.000 1.458 182 M HN 0.834 nan 8.290 nan 0.000 0.458 183 G N 1.656 110.441 108.800 -0.025 0.000 2.464 183 G HA2 0.017 4.227 3.960 0.416 0.000 0.231 183 G HA3 0.017 4.227 3.960 0.416 0.000 0.231 183 G C 0.320 175.185 174.900 -0.058 0.000 1.267 183 G CA -0.333 44.727 45.100 -0.067 0.000 0.863 183 G HN 0.858 nan 8.290 nan 0.000 0.559 184 K N -0.402 119.939 120.400 -0.099 0.000 3.088 184 K HA -0.195 4.375 4.320 0.416 0.000 0.273 184 K C 0.441 177.032 176.600 -0.015 0.000 1.111 184 K CA 0.447 56.685 56.287 -0.082 0.000 0.803 184 K CB -1.101 31.367 32.500 -0.054 0.000 1.226 184 K HN 0.533 nan 8.250 nan 0.000 0.485 185 L N -0.880 120.341 121.223 -0.004 0.000 3.739 185 L HA -0.254 4.336 4.340 0.416 0.000 0.442 185 L C 1.161 178.057 176.870 0.042 0.000 1.241 185 L CA 1.617 56.487 54.840 0.051 0.000 0.819 185 L CB -2.201 39.941 42.059 0.138 0.000 1.679 185 L HN 0.462 nan 8.230 nan 0.000 0.889 186 S N -1.855 113.858 115.700 0.021 0.000 2.671 186 S HA 0.601 5.321 4.470 0.416 0.000 0.220 186 S C 0.904 175.517 174.600 0.023 0.000 0.951 186 S CA 0.206 58.420 58.200 0.023 0.000 0.932 186 S CB 0.542 63.751 63.200 0.015 0.000 0.777 186 S HN 1.271 nan 8.310 nan 0.000 0.508 187 G N 0.488 109.300 108.800 0.020 0.000 2.352 187 G HA2 0.309 4.519 3.960 0.416 0.000 0.303 187 G HA3 0.309 4.519 3.960 0.416 0.000 0.303 187 G C -1.433 173.465 174.900 -0.005 0.000 1.593 187 G CA -1.195 43.911 45.100 0.010 0.000 0.963 187 G HN 0.257 nan 8.290 nan 0.000 0.685 188 I N 1.909 122.458 120.570 -0.036 0.000 2.304 188 I HA 0.305 4.725 4.170 0.416 0.000 0.291 188 I C 1.479 177.582 176.117 -0.024 0.000 1.018 188 I CA -0.316 60.947 61.300 -0.063 0.000 1.260 188 I CB 1.813 39.698 38.000 -0.192 0.000 1.390 188 I HN 0.583 nan 8.210 nan 0.000 0.475 189 S N 5.858 121.572 115.700 0.023 0.000 2.406 189 S HA 0.083 4.803 4.470 0.416 0.000 0.224 189 S C 0.556 175.177 174.600 0.035 0.000 1.030 189 S CA 0.856 59.082 58.200 0.043 0.000 0.958 189 S CB 0.230 63.483 63.200 0.088 0.000 0.811 189 S HN 0.692 nan 8.310 nan 0.000 0.489 190 K N -0.371 120.074 120.400 0.076 0.000 2.598 190 K HA 0.491 5.061 4.320 0.416 0.000 0.271 190 K C -2.197 174.508 176.600 0.176 0.000 0.947 190 K CA -0.583 55.734 56.287 0.050 0.000 0.854 190 K CB 1.217 33.655 32.500 -0.103 0.000 1.401 190 K HN 0.238 nan 8.250 nan 0.000 0.415 191 I N 3.214 123.857 120.570 0.122 0.000 2.533 191 I HA 0.350 4.770 4.170 0.416 0.000 0.290 191 I C -1.519 174.738 176.117 0.233 0.000 1.056 191 I CA -0.851 60.568 61.300 0.197 0.000 1.057 191 I CB 2.014 40.072 38.000 0.096 0.000 1.240 191 I HN 0.616 nan 8.210 nan 0.000 0.423 192 Y N 5.009 125.458 120.300 0.248 0.000 2.373 192 Y HA 0.611 5.410 4.550 0.416 0.000 0.327 192 Y C 0.127 176.120 175.900 0.155 0.000 1.036 192 Y CA -0.658 57.559 58.100 0.193 0.000 1.265 192 Y CB 1.568 40.213 38.460 0.307 0.000 1.108 192 Y HN 0.589 nan 8.280 nan 0.000 0.471 193 G N 3.182 112.078 108.800 0.160 0.000 2.400 193 G HA2 0.386 4.596 3.960 0.416 0.000 0.301 193 G HA3 0.386 4.596 3.960 0.416 0.000 0.301 193 G C -1.568 173.440 174.900 0.180 0.000 1.154 193 G CA -0.309 44.891 45.100 0.165 0.000 0.852 193 G HN 0.537 nan 8.290 nan 0.000 0.511 194 D N 0.140 120.654 120.400 0.189 0.000 2.479 194 D HA 0.217 5.106 4.640 0.416 0.000 0.246 194 D C 0.823 177.183 176.300 0.100 0.000 1.336 194 D CA -0.557 53.548 54.000 0.176 0.000 0.967 194 D CB 1.411 42.352 40.800 0.235 0.000 1.275 194 D HN 0.259 nan 8.370 nan 0.000 0.577 195 S N 1.176 116.920 115.700 0.072 0.000 2.597 195 S HA 0.012 4.732 4.470 0.416 0.000 0.224 195 S C 1.382 176.003 174.600 0.035 0.000 0.955 195 S CA 0.277 58.505 58.200 0.047 0.000 0.933 195 S CB -0.128 63.097 63.200 0.041 0.000 0.788 195 S HN 0.283 nan 8.310 nan 0.000 0.488 196 S N 0.921 116.647 115.700 0.044 0.000 2.501 196 S HA 0.392 5.112 4.470 0.416 0.000 0.220 196 S C 0.339 174.950 174.600 0.019 0.000 0.997 196 S CA -0.341 57.878 58.200 0.031 0.000 0.919 196 S CB -0.399 62.825 63.200 0.039 0.000 0.778 196 S HN 0.529 nan 8.310 nan 0.000 0.523 197 L N -0.184 121.049 121.223 0.018 0.000 2.465 197 L HA 0.766 5.356 4.340 0.416 0.000 0.257 197 L C 0.047 176.915 176.870 -0.003 0.000 0.988 197 L CA -0.512 54.331 54.840 0.004 0.000 0.827 197 L CB 2.253 44.314 42.059 0.005 0.000 1.397 197 L HN 0.299 nan 8.230 nan 0.000 0.410 198 G N 0.044 108.835 108.800 -0.015 0.000 2.682 198 G HA2 0.444 4.654 3.960 0.416 0.000 0.303 198 G HA3 0.444 4.654 3.960 0.416 0.000 0.303 198 G C 0.207 175.088 174.900 -0.031 0.000 1.341 198 G CA -0.395 44.691 45.100 -0.025 0.000 0.784 198 G HN 0.230 nan 8.290 nan 0.000 0.497 199 V N 1.181 121.071 119.914 -0.040 0.000 2.490 199 V HA -0.172 4.198 4.120 0.416 0.000 0.250 199 V C 3.178 179.244 176.094 -0.047 0.000 1.061 199 V CA 2.803 65.077 62.300 -0.043 0.000 1.064 199 V CB -0.448 31.344 31.823 -0.053 0.000 0.670 199 V HN 0.915 nan 8.190 nan 0.000 0.461 200 S N 0.267 115.935 115.700 -0.053 0.000 2.465 200 S HA -0.221 4.499 4.470 0.416 0.000 0.241 200 S C 1.877 176.452 174.600 -0.042 0.000 1.000 200 S CA 1.692 59.858 58.200 -0.056 0.000 0.964 200 S CB -0.613 62.549 63.200 -0.063 0.000 0.763 200 S HN 0.482 nan 8.310 nan 0.000 0.512 201 L N 1.556 122.759 121.223 -0.033 0.000 2.046 201 L HA 0.021 4.611 4.340 0.416 0.000 0.208 201 L C 2.432 179.287 176.870 -0.024 0.000 1.077 201 L CA 1.485 56.310 54.840 -0.025 0.000 0.747 201 L CB -0.496 41.551 42.059 -0.019 0.000 0.896 201 L HN 0.245 nan 8.230 nan 0.000 0.432 202 V N -1.272 118.627 119.914 -0.026 0.000 2.379 202 V HA -0.215 4.155 4.120 0.416 0.000 0.245 202 V C 2.427 178.506 176.094 -0.024 0.000 1.044 202 V CA 1.996 64.283 62.300 -0.022 0.000 1.036 202 V CB -1.034 30.775 31.823 -0.023 0.000 0.664 202 V HN 0.491 nan 8.190 nan 0.000 0.453 203 T N -0.419 114.114 114.554 -0.034 0.000 2.720 203 T HA -0.230 4.370 4.350 0.416 0.000 0.268 203 T C 2.166 176.845 174.700 -0.034 0.000 1.037 203 T CA 2.037 64.114 62.100 -0.039 0.000 1.144 203 T CB -0.326 68.506 68.868 -0.059 0.000 0.864 203 T HN 0.478 nan 8.240 nan 0.000 0.444 204 S N 0.690 116.370 115.700 -0.033 0.000 2.368 204 S HA -0.076 4.643 4.470 0.416 0.000 0.225 204 S C 2.401 176.990 174.600 -0.018 0.000 1.030 204 S CA 1.310 59.493 58.200 -0.028 0.000 0.999 204 S CB -0.548 62.636 63.200 -0.027 0.000 0.844 204 S HN 0.526 nan 8.310 nan 0.000 0.459 205 A N 0.819 123.630 122.820 -0.015 0.000 1.883 205 A HA -0.047 4.523 4.320 0.416 0.000 0.217 205 A C 2.336 179.917 177.584 -0.005 0.000 1.186 205 A CA 1.914 53.946 52.037 -0.009 0.000 0.624 205 A CB -1.136 17.860 19.000 -0.008 0.000 0.822 205 A HN 0.447 nan 8.150 nan 0.000 0.444 206 V N 0.267 120.178 119.914 -0.005 0.000 2.287 206 V HA -0.287 4.083 4.120 0.416 0.000 0.248 206 V C 2.421 178.517 176.094 0.002 0.000 1.053 206 V CA 2.388 64.689 62.300 0.003 0.000 1.027 206 V CB -0.672 31.155 31.823 0.005 0.000 0.646 206 V HN 0.551 nan 8.190 nan 0.000 0.447 207 K N -0.291 120.106 120.400 -0.006 0.000 2.211 207 K HA -0.207 4.363 4.320 0.416 0.000 0.203 207 K C 1.846 178.444 176.600 -0.003 0.000 1.050 207 K CA 1.659 57.942 56.287 -0.006 0.000 0.945 207 K CB -0.203 32.288 32.500 -0.016 0.000 0.732 207 K HN 0.569 nan 8.250 nan 0.000 0.451 208 D N 0.661 121.058 120.400 -0.004 0.000 2.137 208 D HA -0.061 4.829 4.640 0.416 0.000 0.202 208 D C 1.842 178.143 176.300 0.002 0.000 0.970 208 D CA 1.056 55.054 54.000 -0.002 0.000 0.837 208 D CB 0.116 40.914 40.800 -0.004 0.000 0.981 208 D HN 0.124 nan 8.370 nan 0.000 0.475 209 A N 0.202 123.024 122.820 0.003 0.000 1.883 209 A HA -0.076 4.494 4.320 0.416 0.000 0.217 209 A C 2.103 179.692 177.584 0.009 0.000 1.186 209 A CA 1.122 53.163 52.037 0.007 0.000 0.624 209 A CB -0.754 18.251 19.000 0.009 0.000 0.822 209 A HN 0.388 nan 8.150 nan 0.000 0.444 210 L N -0.070 121.159 121.223 0.010 0.000 2.611 210 L HA 0.095 4.685 4.340 0.416 0.000 0.229 210 L C 0.354 177.230 176.870 0.010 0.000 1.137 210 L CA 0.183 55.031 54.840 0.013 0.000 0.901 210 L CB -0.146 41.924 42.059 0.018 0.000 1.098 210 L HN 0.292 nan 8.230 nan 0.000 0.456 211 S N 0.966 116.670 115.700 0.007 0.000 3.550 211 S HA -0.165 4.555 4.470 0.416 0.000 0.372 211 S C 0.301 174.905 174.600 0.006 0.000 0.966 211 S CA 0.420 58.623 58.200 0.005 0.000 1.229 211 S CB -1.936 61.267 63.200 0.005 0.000 0.917 211 S HN 0.312 nan 8.310 nan 0.000 0.496 212 L N 0.326 121.551 121.223 0.005 0.000 2.421 212 L HA 0.661 5.250 4.340 0.416 0.000 0.263 212 L C 0.998 177.869 176.870 0.001 0.000 1.122 212 L CA -0.657 54.187 54.840 0.006 0.000 0.804 212 L CB 0.472 42.536 42.059 0.007 0.000 1.150 212 L HN 0.417 nan 8.230 nan 0.000 0.457 213 A N 1.775 124.596 122.820 0.003 0.000 2.498 213 A HA 0.174 4.744 4.320 0.416 0.000 0.239 213 A C 0.298 177.875 177.584 -0.012 0.000 1.068 213 A CA -0.271 51.765 52.037 -0.002 0.000 0.766 213 A CB 0.045 19.046 19.000 0.002 0.000 1.003 213 A HN 0.633 nan 8.150 nan 0.000 0.497 214 R N 1.904 122.394 120.500 -0.016 0.000 4.496 214 R HA 0.189 4.778 4.340 0.416 0.000 0.211 214 R C 0.223 176.502 176.300 -0.035 0.000 1.738 214 R CA 0.566 56.650 56.100 -0.027 0.000 1.528 214 R CB -1.344 28.942 30.300 -0.023 0.000 1.414 214 R HN 0.914 nan 8.270 nan 0.000 0.812 215 T N -4.137 110.393 114.554 -0.040 0.000 2.838 215 T HA 0.297 4.897 4.350 0.416 0.000 0.292 215 T C 0.973 175.629 174.700 -0.073 0.000 1.113 215 T CA -0.913 61.156 62.100 -0.052 0.000 1.008 215 T CB 1.987 70.834 68.868 -0.036 0.000 1.259 215 T HN -0.044 nan 8.240 nan 0.000 0.520 216 K N 0.642 120.987 120.400 -0.091 0.000 2.147 216 K HA 0.119 4.689 4.320 0.416 0.000 0.205 216 K C 2.224 178.773 176.600 -0.085 0.000 1.049 216 K CA 2.037 58.248 56.287 -0.126 0.000 0.936 216 K CB -1.169 31.255 32.500 -0.128 0.000 0.722 216 K HN 0.764 nan 8.250 nan 0.000 0.446 217 G N -0.361 108.440 108.800 0.003 0.000 2.505 217 G HA2 -0.302 3.908 3.960 0.416 0.000 0.220 217 G HA3 -0.302 3.908 3.960 0.416 0.000 0.220 217 G C 1.375 176.335 174.900 0.100 0.000 1.145 217 G CA 1.425 46.582 45.100 0.095 0.000 0.761 217 G HN 0.499 nan 8.290 nan 0.000 0.571 218 S N 0.595 116.303 115.700 0.013 0.000 2.575 218 S HA 0.102 4.821 4.470 0.416 0.000 0.215 218 S C 2.208 176.769 174.600 -0.065 0.000 0.966 218 S CA 0.937 59.143 58.200 0.010 0.000 0.911 218 S CB 0.114 63.315 63.200 0.002 0.000 0.780 218 S HN 0.542 nan 8.310 nan 0.000 0.514 219 S N 1.163 116.735 115.700 -0.214 0.000 2.382 219 S HA -0.149 4.571 4.470 0.416 0.000 0.228 219 S C 1.546 175.938 174.600 -0.347 0.000 1.027 219 S CA 0.716 58.714 58.200 -0.338 0.000 0.991 219 S CB -1.012 61.883 63.200 -0.508 0.000 0.823 219 S HN 0.565 nan 8.310 nan 0.000 0.469 220 Y N 1.760 122.077 120.300 0.030 0.000 2.145 220 Y HA 0.078 4.858 4.550 0.384 0.000 0.286 220 Y C 2.497 178.435 175.900 0.063 0.000 1.145 220 Y CA 0.711 58.840 58.100 0.047 0.000 1.148 220 Y CB -0.852 37.641 38.460 0.055 0.000 0.981 220 Y HN 0.239 nan 8.280 nan 0.000 0.507 221 L N -0.337 120.995 121.223 0.181 0.000 2.012 221 L HA -0.236 4.354 4.340 0.416 0.000 0.210 221 L C 2.469 179.402 176.870 0.104 0.000 1.073 221 L CA 1.665 56.591 54.840 0.144 0.000 0.748 221 L CB -0.560 41.563 42.059 0.107 0.000 0.891 221 L HN 0.278 nan 8.230 nan 0.000 0.431 222 A N -0.357 122.491 122.820 0.046 0.000 1.902 222 A HA -0.243 4.327 4.320 0.416 0.000 0.217 222 A C 1.903 179.501 177.584 0.023 0.000 1.181 222 A CA 1.906 53.956 52.037 0.022 0.000 0.623 222 A CB -0.674 18.314 19.000 -0.020 0.000 0.818 222 A HN 0.536 nan 8.150 nan 0.000 0.443 223 D N 0.108 120.514 120.400 0.009 0.000 2.144 223 D HA -0.126 4.764 4.640 0.416 0.000 0.199 223 D C 1.259 177.583 176.300 0.040 0.000 0.984 223 D CA 1.350 55.353 54.000 0.005 0.000 0.834 223 D CB -0.375 40.421 40.800 -0.007 0.000 0.955 223 D HN 0.355 nan 8.370 nan 0.000 0.465 224 D N 0.627 121.097 120.400 0.116 0.000 2.117 224 D HA -0.082 4.808 4.640 0.416 0.000 0.197 224 D C 2.322 178.741 176.300 0.199 0.000 0.987 224 D CA 0.361 54.480 54.000 0.199 0.000 0.829 224 D CB -0.242 40.756 40.800 0.329 0.000 0.961 224 D HN 0.270 nan 8.370 nan 0.000 0.460 225 I N 0.611 121.287 120.570 0.175 0.000 2.226 225 I HA -0.240 4.180 4.170 0.416 0.000 0.245 225 I C 2.372 178.533 176.117 0.075 0.000 1.100 225 I CA 0.722 62.115 61.300 0.154 0.000 1.374 225 I CB -0.118 37.951 38.000 0.116 0.000 1.057 225 I HN -0.014 nan 8.210 nan 0.000 0.413 226 I N 0.585 121.173 120.570 0.029 0.000 2.163 226 I HA -0.295 4.124 4.170 0.416 0.000 0.240 226 I C 2.482 178.562 176.117 -0.062 0.000 1.081 226 I CA 1.652 62.944 61.300 -0.012 0.000 1.353 226 I CB -0.255 37.731 38.000 -0.023 0.000 1.054 226 I HN 0.115 nan 8.210 nan 0.000 0.407 227 I N 0.095 120.592 120.570 -0.121 0.000 2.208 227 I HA -0.312 4.108 4.170 0.416 0.000 0.245 227 I C 1.470 177.357 176.117 -0.384 0.000 1.097 227 I CA 1.681 62.819 61.300 -0.269 0.000 1.363 227 I CB -0.436 37.335 38.000 -0.382 0.000 1.051 227 I HN 0.294 nan 8.210 nan 0.000 0.413 228 H N -0.031 118.907 119.070 -0.219 0.000 2.537 228 H HA 0.118 4.886 4.556 0.353 0.000 0.295 228 H C 1.621 176.893 175.328 -0.093 0.000 1.054 228 H CA -0.245 55.645 56.048 -0.263 0.000 1.156 228 H CB -0.015 29.333 29.762 -0.690 0.000 1.468 228 H HN 0.262 nan 8.280 nan 0.000 0.551 229 R N 0.948 121.460 120.500 0.020 0.000 2.200 229 R HA -0.113 4.477 4.340 0.416 0.000 0.234 229 R C 0.600 176.924 176.300 0.040 0.000 1.127 229 R CA 1.301 57.424 56.100 0.038 0.000 0.989 229 R CB -0.230 30.077 30.300 0.012 0.000 0.869 229 R HN 0.205 nan 8.270 nan 0.000 0.459 230 K N 0.597 121.014 120.400 0.028 0.000 2.437 230 K HA 0.082 4.652 4.320 0.416 0.000 0.205 230 K C -0.337 176.293 176.600 0.051 0.000 1.026 230 K CA -0.046 56.258 56.287 0.029 0.000 1.153 230 K CB 0.510 33.016 32.500 0.009 0.000 0.863 230 K HN 0.067 nan 8.250 nan 0.000 0.502 231 D N 1.063 121.514 120.400 0.085 0.000 2.404 231 D HA 0.115 5.005 4.640 0.416 0.000 0.267 231 D C 0.244 176.622 176.300 0.130 0.000 1.194 231 D CA -0.189 53.877 54.000 0.111 0.000 0.910 231 D CB 0.306 41.198 40.800 0.152 0.000 1.090 231 D HN 0.001 nan 8.370 nan 0.000 0.511 232 N N 2.410 121.163 118.700 0.087 0.000 2.137 232 N HA -0.194 4.796 4.740 0.416 0.000 0.190 232 N C 1.123 176.676 175.510 0.071 0.000 1.017 232 N CA 1.012 54.105 53.050 0.073 0.000 0.859 232 N CB -0.067 38.448 38.487 0.046 0.000 1.002 232 N HN 0.550 nan 8.380 nan 0.000 0.428 233 N N 0.227 118.969 118.700 0.071 0.000 2.069 233 N HA -0.207 4.783 4.740 0.416 0.000 0.191 233 N C 1.818 177.355 175.510 0.045 0.000 1.031 233 N CA 1.073 54.153 53.050 0.049 0.000 0.852 233 N CB -0.267 38.252 38.487 0.052 0.000 1.018 233 N HN 0.312 nan 8.380 nan 0.000 0.423 234 Y N 1.568 121.846 120.300 -0.037 0.000 2.220 234 Y HA -0.046 4.570 4.550 0.110 0.000 0.291 234 Y C 1.965 177.822 175.900 -0.070 0.000 1.129 234 Y CA 1.064 59.105 58.100 -0.099 0.000 1.161 234 Y CB -0.102 38.237 38.460 -0.202 0.000 0.997 234 Y HN -0.012 nan 8.280 nan 0.000 0.522 235 L N 0.242 121.595 121.223 0.217 0.000 2.083 235 L HA -0.213 4.377 4.340 0.416 0.000 0.209 235 L C 2.460 179.339 176.870 0.015 0.000 1.083 235 L CA 1.534 56.462 54.840 0.147 0.000 0.752 235 L CB -0.603 41.540 42.059 0.140 0.000 0.899 235 L HN 0.098 nan 8.230 nan 0.000 0.433 236 K N 0.109 120.509 120.400 -0.000 0.000 2.074 236 K HA -0.216 4.354 4.320 0.416 0.000 0.209 236 K C 2.162 178.722 176.600 -0.066 0.000 1.048 236 K CA 1.625 57.898 56.287 -0.024 0.000 0.926 236 K CB -0.090 32.400 32.500 -0.016 0.000 0.713 236 K HN 0.246 nan 8.250 nan 0.000 0.444 237 Q N -0.704 119.017 119.800 -0.132 0.000 2.212 237 Q HA -0.012 4.578 4.340 0.416 0.000 0.199 237 Q C 2.182 178.064 176.000 -0.198 0.000 0.950 237 Q CA 0.981 56.681 55.803 -0.171 0.000 0.863 237 Q CB -0.067 28.534 28.738 -0.228 0.000 0.944 237 Q HN 0.210 nan 8.270 nan 0.000 0.465 238 R N 0.376 120.720 120.500 -0.259 0.000 2.066 238 R HA 0.052 4.642 4.340 0.416 0.000 0.224 238 R C 0.680 176.945 176.300 -0.058 0.000 1.122 238 R CA 0.255 56.239 56.100 -0.193 0.000 0.974 238 R CB -0.014 30.160 30.300 -0.209 0.000 0.871 238 R HN 0.029 nan 8.270 nan 0.000 0.435 239 I N 4.161 124.719 120.570 -0.021 0.000 2.845 239 I HA -0.152 4.268 4.170 0.416 0.000 0.290 239 I C -0.243 175.872 176.117 -0.003 0.000 1.202 239 I CA 0.470 61.775 61.300 0.009 0.000 1.406 239 I CB -0.708 37.303 38.000 0.019 0.000 1.383 239 I HN 0.473 nan 8.210 nan 0.000 0.549 240 N N 4.905 123.609 118.700 0.007 0.000 2.705 240 N HA -0.248 4.742 4.740 0.416 0.000 0.278 240 N C 0.649 176.158 175.510 -0.002 0.000 1.190 240 N CA 1.091 54.143 53.050 0.004 0.000 1.052 240 N CB -0.654 37.839 38.487 0.011 0.000 1.183 240 N HN 0.702 nan 8.380 nan 0.000 0.567 241 D N -1.768 118.626 120.400 -0.010 0.000 3.624 241 D HA -0.370 4.520 4.640 0.416 0.000 0.198 241 D C 0.168 176.463 176.300 -0.008 0.000 1.553 241 D CA 2.301 56.293 54.000 -0.012 0.000 2.254 241 D CB -1.109 39.686 40.800 -0.009 0.000 1.308 241 D HN 0.784 nan 8.370 nan 0.000 0.404 242 E N -0.010 120.189 120.200 -0.002 0.000 2.718 242 E HA 0.091 4.691 4.350 0.416 0.000 0.263 242 E C -0.301 176.300 176.600 0.002 0.000 1.434 242 E CA 0.152 56.552 56.400 0.000 0.000 1.106 242 E CB 0.159 29.861 29.700 0.003 0.000 1.029 242 E HN 0.413 nan 8.360 nan 0.000 0.631 243 N N 0.749 119.451 118.700 0.004 0.000 2.757 243 N HA 0.111 5.101 4.740 0.416 0.000 0.296 243 N C -0.786 174.730 175.510 0.009 0.000 1.874 243 N CA -0.015 53.039 53.050 0.007 0.000 0.885 243 N CB 0.620 39.110 38.487 0.005 0.000 1.242 243 N HN 0.238 nan 8.380 nan 0.000 0.488 244 K N 0.408 120.815 120.400 0.011 0.000 2.437 244 K HA 0.225 4.795 4.320 0.416 0.000 0.198 244 K C 1.474 178.084 176.600 0.017 0.000 1.024 244 K CA -0.018 56.276 56.287 0.013 0.000 1.148 244 K CB 0.448 32.955 32.500 0.013 0.000 0.860 244 K HN 0.354 nan 8.250 nan 0.000 0.515 245 I N 0.803 121.384 120.570 0.019 0.000 2.236 245 I HA -0.363 4.056 4.170 0.416 0.000 0.249 245 I C 2.376 178.507 176.117 0.023 0.000 1.102 245 I CA 1.190 62.506 61.300 0.026 0.000 1.365 245 I CB -0.305 37.710 38.000 0.026 0.000 1.051 245 I HN 0.188 nan 8.210 nan 0.000 0.420 246 S N 0.601 116.311 115.700 0.017 0.000 2.355 246 S HA -0.122 4.598 4.470 0.416 0.000 0.222 246 S C 2.058 176.667 174.600 0.014 0.000 1.031 246 S CA 1.230 59.439 58.200 0.015 0.000 0.993 246 S CB -0.192 63.014 63.200 0.011 0.000 0.859 246 S HN 0.515 nan 8.310 nan 0.000 0.453 247 I N 0.615 121.193 120.570 0.013 0.000 2.493 247 I HA -0.045 4.375 4.170 0.416 0.000 0.254 247 I C 2.067 178.192 176.117 0.013 0.000 1.160 247 I CA 1.056 62.362 61.300 0.011 0.000 1.445 247 I CB -0.136 37.870 38.000 0.010 0.000 1.086 247 I HN 0.240 nan 8.210 nan 0.000 0.433 248 V N 0.570 120.495 119.914 0.017 0.000 2.407 248 V HA -0.202 4.168 4.120 0.416 0.000 0.245 248 V C 2.382 178.488 176.094 0.019 0.000 1.041 248 V CA 2.543 64.854 62.300 0.019 0.000 1.040 248 V CB -0.330 31.510 31.823 0.028 0.000 0.671 248 V HN 0.516 nan 8.190 nan 0.000 0.455 249 T N -0.055 114.512 114.554 0.022 0.000 2.759 249 T HA -0.224 4.376 4.350 0.416 0.000 0.269 249 T C 1.723 176.431 174.700 0.013 0.000 1.042 249 T CA 2.099 64.211 62.100 0.020 0.000 1.140 249 T CB -0.187 68.694 68.868 0.022 0.000 0.864 249 T HN 0.711 nan 8.240 nan 0.000 0.455 250 E N 0.532 120.739 120.200 0.011 0.000 2.028 250 E HA -0.096 4.504 4.350 0.416 0.000 0.191 250 E C 2.421 179.025 176.600 0.006 0.000 0.988 250 E CA 1.011 57.415 56.400 0.008 0.000 0.799 250 E CB -0.213 29.491 29.700 0.007 0.000 0.755 250 E HN 0.456 nan 8.360 nan 0.000 0.447 251 A N 0.830 123.653 122.820 0.006 0.000 1.933 251 A HA -0.195 4.375 4.320 0.416 0.000 0.218 251 A C 2.214 179.799 177.584 0.002 0.000 1.175 251 A CA 1.615 53.654 52.037 0.003 0.000 0.628 251 A CB -0.499 18.504 19.000 0.004 0.000 0.814 251 A HN 0.305 nan 8.150 nan 0.000 0.444 252 M N -0.460 119.142 119.600 0.004 0.000 2.067 252 M HA -0.206 4.524 4.480 0.416 0.000 0.260 252 M C 1.955 178.254 176.300 -0.001 0.000 1.069 252 M CA 1.996 57.297 55.300 0.002 0.000 1.117 252 M CB -0.813 31.790 32.600 0.006 0.000 1.334 252 M HN 0.564 nan 8.290 nan 0.000 0.407 253 N N -0.138 118.563 118.700 0.001 0.000 2.137 253 N HA -0.238 4.752 4.740 0.416 0.000 0.190 253 N C 1.663 177.171 175.510 -0.003 0.000 1.017 253 N CA 1.364 54.414 53.050 -0.000 0.000 0.859 253 N CB -0.204 38.284 38.487 0.002 0.000 1.002 253 N HN 0.438 nan 8.380 nan 0.000 0.428 254 E N 1.161 121.360 120.200 -0.002 0.000 2.047 254 E HA -0.153 4.447 4.350 0.416 0.000 0.191 254 E C 2.017 178.613 176.600 -0.006 0.000 0.987 254 E CA 1.095 57.493 56.400 -0.004 0.000 0.799 254 E CB -0.045 29.654 29.700 -0.002 0.000 0.752 254 E HN 0.355 nan 8.360 nan 0.000 0.449 255 A N 1.049 123.865 122.820 -0.007 0.000 1.898 255 A HA -0.109 4.461 4.320 0.416 0.000 0.216 255 A C 2.230 179.807 177.584 -0.012 0.000 1.181 255 A CA 1.099 53.130 52.037 -0.010 0.000 0.620 255 A CB -0.642 18.352 19.000 -0.011 0.000 0.819 255 A HN 0.334 nan 8.150 nan 0.000 0.442 256 L N -1.378 119.839 121.223 -0.011 0.000 2.083 256 L HA -0.151 4.439 4.340 0.416 0.000 0.209 256 L C 2.788 179.650 176.870 -0.013 0.000 1.083 256 L CA 1.444 56.277 54.840 -0.012 0.000 0.752 256 L CB -0.424 41.629 42.059 -0.010 0.000 0.899 256 L HN 0.368 nan 8.230 nan 0.000 0.433 257 R N 0.159 120.652 120.500 -0.012 0.000 2.096 257 R HA -0.175 4.415 4.340 0.416 0.000 0.235 257 R C 2.390 178.679 176.300 -0.020 0.000 1.127 257 R CA 1.297 57.388 56.100 -0.015 0.000 0.968 257 R CB -0.021 30.273 30.300 -0.011 0.000 0.861 257 R HN 0.209 nan 8.270 nan 0.000 0.440 258 K N 0.458 120.848 120.400 -0.016 0.000 2.025 258 K HA -0.117 4.453 4.320 0.416 0.000 0.207 258 K C 2.017 178.605 176.600 -0.020 0.000 1.049 258 K CA 1.169 57.446 56.287 -0.016 0.000 0.933 258 K CB -0.038 32.455 32.500 -0.012 0.000 0.714 258 K HN 0.140 nan 8.250 nan 0.000 0.438 259 L N 0.908 122.120 121.223 -0.019 0.000 2.012 259 L HA -0.212 4.378 4.340 0.416 0.000 0.210 259 L C 2.314 179.167 176.870 -0.029 0.000 1.073 259 L CA 1.541 56.369 54.840 -0.021 0.000 0.748 259 L CB -0.411 41.637 42.059 -0.019 0.000 0.891 259 L HN 0.280 nan 8.230 nan 0.000 0.431 260 E N -0.560 119.621 120.200 -0.030 0.000 2.077 260 E HA -0.236 4.364 4.350 0.416 0.000 0.193 260 E C 2.298 178.858 176.600 -0.066 0.000 0.989 260 E CA 0.898 57.272 56.400 -0.042 0.000 0.800 260 E CB -0.036 29.643 29.700 -0.036 0.000 0.746 260 E HN 0.448 nan 8.360 nan 0.000 0.452 261 Q N 0.380 120.144 119.800 -0.059 0.000 2.119 261 Q HA -0.131 4.459 4.340 0.416 0.000 0.201 261 Q C 2.150 178.114 176.000 -0.060 0.000 0.972 261 Q CA 0.996 56.758 55.803 -0.068 0.000 0.847 261 Q CB -0.220 28.489 28.738 -0.048 0.000 0.903 261 Q HN 0.038 nan 8.270 nan 0.000 0.433 262 R N 0.671 121.144 120.500 -0.045 0.000 2.066 262 R HA -0.070 4.520 4.340 0.416 0.000 0.232 262 R C 2.141 178.404 176.300 -0.063 0.000 1.131 262 R CA 1.318 57.393 56.100 -0.042 0.000 0.955 262 R CB -0.835 29.451 30.300 -0.023 0.000 0.851 262 R HN 0.086 nan 8.270 nan 0.000 0.432 263 V N 1.087 120.964 119.914 -0.062 0.000 2.343 263 V HA -0.234 4.136 4.120 0.416 0.000 0.247 263 V C 2.400 178.444 176.094 -0.083 0.000 1.051 263 V CA 1.938 64.192 62.300 -0.076 0.000 1.036 263 V CB -0.528 31.259 31.823 -0.060 0.000 0.654 263 V HN 0.284 nan 8.190 nan 0.000 0.451 264 L N 0.291 121.461 121.223 -0.088 0.000 2.083 264 L HA -0.178 4.412 4.340 0.416 0.000 0.209 264 L C 2.551 179.381 176.870 -0.068 0.000 1.083 264 L CA 1.834 56.616 54.840 -0.096 0.000 0.752 264 L CB -0.817 41.125 42.059 -0.196 0.000 0.899 264 L HN 0.490 nan 8.230 nan 0.000 0.433 265 N N -0.117 118.541 118.700 -0.071 0.000 2.084 265 N HA -0.169 4.821 4.740 0.416 0.000 0.190 265 N C 1.631 177.099 175.510 -0.071 0.000 1.030 265 N CA 2.039 55.056 53.050 -0.055 0.000 0.849 265 N CB 0.120 38.578 38.487 -0.049 0.000 1.012 265 N HN 0.239 nan 8.380 nan 0.000 0.423 266 T N 1.972 116.450 114.554 -0.126 0.000 2.821 266 T HA 0.017 4.617 4.350 0.416 0.000 0.267 266 T C 2.024 176.707 174.700 -0.029 0.000 1.046 266 T CA 0.374 62.337 62.100 -0.228 0.000 1.139 266 T CB -0.083 68.570 68.868 -0.359 0.000 0.871 266 T HN 0.194 nan 8.240 nan 0.000 0.454 267 L N 1.387 122.601 121.223 -0.015 0.000 2.127 267 L HA -0.136 4.454 4.340 0.416 0.000 0.211 267 L C 2.281 179.271 176.870 0.200 0.000 1.089 267 L CA 0.945 55.819 54.840 0.058 0.000 0.757 267 L CB -0.591 41.471 42.059 0.005 0.000 0.899 267 L HN 0.253 nan 8.230 nan 0.000 0.434 268 N N -0.150 118.622 118.700 0.119 0.000 2.519 268 N HA -0.140 4.850 4.740 0.416 0.000 0.186 268 N C 1.461 177.047 175.510 0.126 0.000 1.062 268 N CA 0.749 53.871 53.050 0.120 0.000 0.910 268 N CB -0.017 38.506 38.487 0.060 0.000 0.958 268 N HN 0.380 nan 8.380 nan 0.000 0.445 269 E N -0.420 119.864 120.200 0.139 0.000 2.435 269 E HA 0.058 4.658 4.350 0.416 0.000 0.195 269 E C -0.159 176.424 176.600 -0.029 0.000 1.029 269 E CA 0.225 56.642 56.400 0.027 0.000 0.865 269 E CB 0.096 29.752 29.700 -0.074 0.000 0.833 269 E HN 0.222 nan 8.360 nan 0.000 0.510 270 F N 0.517 120.526 119.950 0.099 0.000 2.470 270 F HA 0.347 5.124 4.527 0.418 0.000 0.329 270 F C 0.662 176.622 175.800 0.265 0.000 1.072 270 F CA -0.826 57.282 58.000 0.180 0.000 0.989 270 F CB 1.657 40.757 39.000 0.166 0.000 1.193 270 F HN -0.302 nan 8.300 nan 0.000 0.481 271 S N -0.600 115.345 115.700 0.407 0.000 2.570 271 S HA 0.637 5.357 4.470 0.416 0.000 0.270 271 S C 0.012 174.663 174.600 0.085 0.000 1.149 271 S CA -0.412 57.888 58.200 0.166 0.000 0.837 271 S CB 1.436 64.681 63.200 0.075 0.000 1.124 271 S HN 1.669 nan 8.310 nan 0.000 0.465 272 G N 0.331 109.051 108.800 -0.134 0.000 2.184 272 G HA2 -0.240 3.970 3.960 0.416 0.000 0.264 272 G HA3 -0.240 3.970 3.960 0.416 0.000 0.264 272 G C -0.089 174.781 174.900 -0.049 0.000 0.975 272 G CA 0.593 45.642 45.100 -0.086 0.000 0.642 272 G HN 1.741 nan 8.290 nan 0.000 0.536 273 Y N -0.046 120.313 120.300 0.099 0.000 2.336 273 Y HA 0.557 5.358 4.550 0.417 0.000 0.331 273 Y C 1.456 177.411 175.900 0.092 0.000 1.211 273 Y CA -0.038 58.124 58.100 0.103 0.000 1.346 273 Y CB 0.673 39.189 38.460 0.094 0.000 1.271 273 Y HN 0.227 nan 8.280 nan 0.000 0.538 274 T N -2.538 112.181 114.554 0.274 0.000 2.971 274 T HA 0.284 4.884 4.350 0.416 0.000 0.252 274 T C -0.344 174.380 174.700 0.039 0.000 1.022 274 T CA 0.208 62.393 62.100 0.142 0.000 0.980 274 T CB -0.357 68.617 68.868 0.178 0.000 1.044 274 T HN 0.747 nan 8.240 nan 0.000 0.501 275 H N -0.408 118.796 119.070 0.224 0.000 2.895 275 H HA 0.788 5.594 4.556 0.416 0.000 0.373 275 H C -1.355 174.066 175.328 0.155 0.000 1.174 275 H CA -0.791 55.387 56.048 0.218 0.000 1.144 275 H CB 2.204 32.133 29.762 0.279 0.000 1.793 275 H HN 0.035 nan 8.280 nan 0.000 0.551 276 V N 2.557 122.578 119.914 0.179 0.000 2.709 276 V HA 0.429 4.799 4.120 0.416 0.000 0.308 276 V C -0.617 175.328 176.094 -0.249 0.000 1.062 276 V CA -0.698 61.538 62.300 -0.106 0.000 0.901 276 V CB 2.081 33.802 31.823 -0.170 0.000 1.003 276 V HN 0.746 nan 8.190 nan 0.000 0.425 277 M N 4.554 124.009 119.600 -0.241 0.000 2.393 277 M HA 0.759 5.489 4.480 0.416 0.000 0.299 277 M C -2.120 174.038 176.300 -0.237 0.000 1.103 277 M CA -0.527 54.644 55.300 -0.216 0.000 0.910 277 M CB 2.148 34.694 32.600 -0.092 0.000 1.659 277 M HN 0.443 nan 8.290 nan 0.000 0.445 278 V N 6.305 126.096 119.914 -0.205 0.000 2.448 278 V HA 0.602 4.972 4.120 0.416 0.000 0.295 278 V C -0.139 175.926 176.094 -0.049 0.000 1.025 278 V CA -0.530 61.707 62.300 -0.105 0.000 0.859 278 V CB 1.325 33.132 31.823 -0.026 0.000 0.988 278 V HN 0.879 nan 8.190 nan 0.000 0.431 279 I N 1.440 121.984 120.570 -0.044 0.000 3.457 279 I HA 1.091 5.511 4.170 0.416 0.000 0.307 279 I C 0.279 176.380 176.117 -0.027 0.000 1.138 279 I CA -0.726 60.557 61.300 -0.027 0.000 0.974 279 I CB 2.194 40.177 38.000 -0.028 0.000 1.324 279 I HN 0.972 nan 8.210 nan 0.000 0.485 280 G N 0.095 108.878 108.800 -0.028 0.000 2.746 280 G HA2 -0.025 4.185 3.960 0.416 0.000 0.685 280 G HA3 -0.025 4.185 3.960 0.416 0.000 0.685 280 G C 0.426 175.297 174.900 -0.049 0.000 1.350 280 G CA -0.242 44.833 45.100 -0.041 0.000 0.837 280 G HN 1.485 nan 8.290 nan 0.000 0.564 281 G N -0.418 108.341 108.800 -0.069 0.000 2.448 281 G HA2 0.275 4.485 3.960 0.416 0.000 0.219 281 G HA3 0.275 4.485 3.960 0.416 0.000 0.219 281 G C 1.612 176.480 174.900 -0.053 0.000 1.127 281 G CA 1.611 46.667 45.100 -0.073 0.000 0.766 281 G HN 1.917 nan 8.290 nan 0.000 0.552 282 G N 0.075 108.848 108.800 -0.044 0.000 3.233 282 G HA2 0.376 4.586 3.960 0.416 0.000 0.227 282 G HA3 0.376 4.586 3.960 0.416 0.000 0.227 282 G C 1.574 176.461 174.900 -0.022 0.000 1.175 282 G CA 1.004 46.083 45.100 -0.035 0.000 0.781 282 G HN 0.500 nan 8.290 nan 0.000 0.542 283 A N 1.994 124.805 122.820 -0.016 0.000 1.917 283 A HA -0.141 4.429 4.320 0.416 0.000 0.219 283 A C 2.149 179.743 177.584 0.017 0.000 1.182 283 A CA 2.045 54.084 52.037 0.003 0.000 0.633 283 A CB -0.344 18.661 19.000 0.009 0.000 0.819 283 A HN 0.555 nan 8.150 nan 0.000 0.448 284 E N 0.272 120.475 120.200 0.005 0.000 2.338 284 E HA -0.074 4.526 4.350 0.416 0.000 0.197 284 E C 1.536 178.134 176.600 -0.003 0.000 1.007 284 E CA 1.145 57.547 56.400 0.003 0.000 0.849 284 E CB -0.480 29.210 29.700 -0.017 0.000 0.774 284 E HN 0.622 nan 8.360 nan 0.000 0.506 285 L N 0.617 121.835 121.223 -0.009 0.000 2.341 285 L HA 0.112 4.702 4.340 0.416 0.000 0.214 285 L C 2.245 179.114 176.870 -0.002 0.000 1.115 285 L CA 0.813 55.647 54.840 -0.011 0.000 0.820 285 L CB -0.391 41.657 42.059 -0.019 0.000 0.944 285 L HN 0.371 nan 8.230 nan 0.000 0.452 286 I N -5.281 115.295 120.570 0.010 0.000 4.439 286 I HA 0.029 4.449 4.170 0.416 0.000 0.331 286 I C 2.491 178.639 176.117 0.051 0.000 1.345 286 I CA -0.192 61.120 61.300 0.019 0.000 1.193 286 I CB -0.341 37.663 38.000 0.007 0.000 1.221 286 I HN 0.130 nan 8.210 nan 0.000 0.429 287 C N 0.698 120.042 119.300 0.073 0.000 2.401 287 C HA -0.137 4.573 4.460 0.416 0.000 0.276 287 C C 2.250 177.270 174.990 0.050 0.000 1.233 287 C CA 1.373 60.476 59.018 0.142 0.000 1.753 287 C CB -1.148 26.694 27.740 0.170 0.000 2.029 287 C HN 0.513 nan 8.230 nan 0.000 0.478 288 D N 1.906 122.305 120.400 -0.002 0.000 2.097 288 D HA -0.051 4.839 4.640 0.416 0.000 0.195 288 D C 2.579 178.869 176.300 -0.015 0.000 0.989 288 D CA 2.162 56.131 54.000 -0.051 0.000 0.827 288 D CB -0.645 40.134 40.800 -0.036 0.000 0.966 288 D HN 0.664 nan 8.370 nan 0.000 0.456 289 A N 0.804 123.649 122.820 0.042 0.000 1.902 289 A HA -0.144 4.426 4.320 0.416 0.000 0.217 289 A C 2.584 180.275 177.584 0.177 0.000 1.181 289 A CA 1.319 53.431 52.037 0.126 0.000 0.623 289 A CB -0.793 18.246 19.000 0.065 0.000 0.818 289 A HN 0.145 nan 8.150 nan 0.000 0.443 290 V N 0.107 120.090 119.914 0.114 0.000 2.295 290 V HA -0.279 4.091 4.120 0.416 0.000 0.246 290 V C 2.546 178.718 176.094 0.131 0.000 1.049 290 V CA 2.439 64.833 62.300 0.156 0.000 1.024 290 V CB -0.639 31.312 31.823 0.213 0.000 0.648 290 V HN 0.665 nan 8.190 nan 0.000 0.447 291 K N 0.180 120.526 120.400 -0.089 0.000 2.057 291 K HA -0.243 4.327 4.320 0.416 0.000 0.207 291 K C 2.312 178.792 176.600 -0.200 0.000 1.049 291 K CA 1.828 57.868 56.287 -0.410 0.000 0.931 291 K CB -0.166 31.795 32.500 -0.899 0.000 0.714 291 K HN 0.345 nan 8.250 nan 0.000 0.440 292 K N -0.260 120.050 120.400 -0.151 0.000 2.063 292 K HA -0.174 4.396 4.320 0.416 0.000 0.208 292 K C 0.904 177.319 176.600 -0.309 0.000 1.048 292 K CA 1.761 57.918 56.287 -0.216 0.000 0.928 292 K CB -0.029 32.346 32.500 -0.209 0.000 0.713 292 K HN 0.313 nan 8.250 nan 0.000 0.442 293 H N -0.392 118.670 119.070 -0.014 0.000 2.519 293 H HA 0.114 4.919 4.556 0.416 0.000 0.289 293 H C -0.541 174.823 175.328 0.060 0.000 1.040 293 H CA 0.281 56.340 56.048 0.019 0.000 1.165 293 H CB 0.435 30.209 29.762 0.021 0.000 1.462 293 H HN 0.160 nan 8.280 nan 0.000 0.555 294 T N -1.927 112.701 114.554 0.123 0.000 2.924 294 T HA 0.369 4.968 4.350 0.416 0.000 0.291 294 T C 0.122 174.876 174.700 0.091 0.000 1.045 294 T CA -1.231 60.977 62.100 0.180 0.000 1.015 294 T CB 2.022 71.058 68.868 0.279 0.000 1.103 294 T HN 0.178 nan 8.240 nan 0.000 0.496 295 Q N 1.566 121.415 119.800 0.081 0.000 3.035 295 Q HA 0.444 5.034 4.340 0.416 0.000 0.354 295 Q C -0.688 175.325 176.000 0.021 0.000 1.247 295 Q CA -0.456 55.357 55.803 0.017 0.000 1.068 295 Q CB 0.011 28.741 28.738 -0.013 0.000 1.424 295 Q HN 0.471 nan 8.270 nan 0.000 0.486 296 I N 1.950 122.550 120.570 0.050 0.000 2.466 296 I HA 0.317 4.737 4.170 0.416 0.000 0.289 296 I C 0.363 176.485 176.117 0.008 0.000 1.026 296 I CA -1.026 60.304 61.300 0.050 0.000 1.078 296 I CB 1.563 39.661 38.000 0.165 0.000 1.249 296 I HN 0.510 nan 8.210 nan 0.000 0.429 297 R N 3.854 124.333 120.500 -0.036 0.000 2.679 297 R HA 0.132 4.722 4.340 0.416 0.000 0.268 297 R C 0.212 176.480 176.300 -0.054 0.000 1.044 297 R CA -0.353 55.715 56.100 -0.053 0.000 1.105 297 R CB 0.773 31.036 30.300 -0.063 0.000 0.989 297 R HN 0.455 nan 8.270 nan 0.000 0.447 298 D N 2.363 122.722 120.400 -0.068 0.000 2.157 298 D HA -0.218 4.672 4.640 0.416 0.000 0.191 298 D C 1.315 177.553 176.300 -0.104 0.000 1.004 298 D CA 1.931 55.886 54.000 -0.075 0.000 0.854 298 D CB -0.135 40.618 40.800 -0.078 0.000 0.936 298 D HN 0.664 nan 8.370 nan 0.000 0.446 299 E N 0.162 120.300 120.200 -0.104 0.000 2.219 299 E HA -0.128 4.472 4.350 0.416 0.000 0.198 299 E C 1.542 177.998 176.600 -0.239 0.000 0.998 299 E CA 0.822 57.147 56.400 -0.125 0.000 0.818 299 E CB -0.100 29.568 29.700 -0.053 0.000 0.741 299 E HN 0.304 nan 8.360 nan 0.000 0.477 300 R N -0.802 119.559 120.500 -0.232 0.000 2.468 300 R HA 0.207 4.797 4.340 0.416 0.000 0.280 300 R C -0.480 175.604 176.300 -0.359 0.000 0.963 300 R CA -0.282 55.663 56.100 -0.258 0.000 1.083 300 R CB 0.262 30.389 30.300 -0.289 0.000 1.200 300 R HN 0.037 nan 8.270 nan 0.000 0.541 301 F N 1.019 120.605 119.950 -0.607 0.000 2.426 301 F HA 0.404 5.179 4.527 0.414 0.000 0.348 301 F C -0.950 174.500 175.800 -0.584 0.000 1.124 301 F CA -1.094 56.671 58.000 -0.392 0.000 1.008 301 F CB 0.681 39.559 39.000 -0.203 0.000 1.139 301 F HN -0.206 nan 8.300 nan 0.000 0.452 302 F N 5.774 125.491 119.950 -0.388 0.000 2.467 302 F HA 0.541 5.317 4.527 0.415 0.000 0.336 302 F C -0.246 175.434 175.800 -0.199 0.000 1.123 302 F CA -0.838 57.057 58.000 -0.176 0.000 0.964 302 F CB 1.719 40.638 39.000 -0.135 0.000 1.136 302 F HN 0.276 nan 8.300 nan 0.000 0.447 303 K N 2.200 122.688 120.400 0.147 0.000 2.565 303 K HA 0.365 4.934 4.320 0.416 0.000 0.251 303 K C -0.747 175.922 176.600 0.115 0.000 0.956 303 K CA -0.396 55.963 56.287 0.119 0.000 0.809 303 K CB 2.002 34.616 32.500 0.190 0.000 1.267 303 K HN 0.821 nan 8.250 nan 0.000 0.438 304 T N 0.118 114.723 114.554 0.084 0.000 2.880 304 T HA 0.341 4.940 4.350 0.416 0.000 0.279 304 T C 0.443 175.178 174.700 0.058 0.000 0.990 304 T CA -0.459 61.683 62.100 0.071 0.000 0.938 304 T CB 0.706 69.610 68.868 0.060 0.000 1.206 304 T HN 0.592 nan 8.240 nan 0.000 0.573 305 N N 0.111 118.839 118.700 0.047 0.000 2.338 305 N HA 0.290 5.279 4.740 0.416 0.000 0.251 305 N C -0.041 175.495 175.510 0.044 0.000 1.199 305 N CA -0.254 52.817 53.050 0.036 0.000 0.879 305 N CB 0.118 38.621 38.487 0.026 0.000 1.159 305 N HN 0.693 nan 8.380 nan 0.000 0.514 306 N N -0.437 118.300 118.700 0.063 0.000 2.545 306 N HA 0.093 5.083 4.740 0.416 0.000 0.283 306 N C 0.075 175.659 175.510 0.122 0.000 1.596 306 N CA 0.055 53.172 53.050 0.111 0.000 0.862 306 N CB 0.325 38.876 38.487 0.107 0.000 1.422 306 N HN -0.068 nan 8.380 nan 0.000 0.489 307 S N 0.805 116.541 115.700 0.060 0.000 2.400 307 S HA -0.291 4.429 4.470 0.416 0.000 0.234 307 S C 1.895 176.490 174.600 -0.008 0.000 1.049 307 S CA 1.688 59.905 58.200 0.028 0.000 1.039 307 S CB -0.194 63.012 63.200 0.009 0.000 0.856 307 S HN 0.685 nan 8.310 nan 0.000 0.465 308 Q N -0.457 119.305 119.800 -0.064 0.000 2.364 308 Q HA -0.085 4.505 4.340 0.416 0.000 0.207 308 Q C 0.902 176.739 176.000 -0.272 0.000 0.970 308 Q CA 1.342 57.026 55.803 -0.198 0.000 0.888 308 Q CB -0.405 28.142 28.738 -0.318 0.000 0.951 308 Q HN 0.687 nan 8.270 nan 0.000 0.469 309 Y N 0.558 120.855 120.300 -0.006 0.000 2.458 309 Y HA 0.125 4.922 4.550 0.411 0.000 0.256 309 Y C 0.973 176.868 175.900 -0.009 0.000 1.159 309 Y CA -0.393 57.703 58.100 -0.006 0.000 1.261 309 Y CB 0.656 39.105 38.460 -0.018 0.000 1.119 309 Y HN 0.106 nan 8.280 nan 0.000 0.524 310 D N 0.397 120.862 120.400 0.108 0.000 2.123 310 D HA -0.182 4.708 4.640 0.416 0.000 0.196 310 D C 2.097 178.427 176.300 0.050 0.000 0.992 310 D CA 1.136 55.174 54.000 0.064 0.000 0.833 310 D CB -0.189 40.628 40.800 0.028 0.000 0.954 310 D HN 0.264 nan 8.370 nan 0.000 0.455 311 L N 0.329 121.578 121.223 0.042 0.000 2.005 311 L HA -0.071 4.519 4.340 0.416 0.000 0.207 311 L C 2.237 179.145 176.870 0.062 0.000 1.072 311 L CA 1.382 56.245 54.840 0.037 0.000 0.744 311 L CB -0.835 41.240 42.059 0.027 0.000 0.895 311 L HN -0.039 nan 8.230 nan 0.000 0.433 312 V N 0.582 120.557 119.914 0.101 0.000 2.594 312 V HA -0.287 4.083 4.120 0.416 0.000 0.253 312 V C 2.427 178.579 176.094 0.098 0.000 1.069 312 V CA 2.169 64.555 62.300 0.142 0.000 1.082 312 V CB -0.792 31.157 31.823 0.210 0.000 0.680 312 V HN 0.778 nan 8.190 nan 0.000 0.469 313 N N -0.160 118.586 118.700 0.076 0.000 2.171 313 N HA -0.100 4.890 4.740 0.416 0.000 0.184 313 N C 1.890 177.419 175.510 0.032 0.000 1.021 313 N CA 1.391 54.463 53.050 0.036 0.000 0.854 313 N CB -0.249 38.253 38.487 0.025 0.000 0.994 313 N HN 0.525 nan 8.380 nan 0.000 0.426 314 G N 1.261 110.071 108.800 0.017 0.000 2.422 314 G HA2 -0.204 4.006 3.960 0.416 0.000 0.218 314 G HA3 -0.204 4.006 3.960 0.416 0.000 0.218 314 G C 1.619 176.479 174.900 -0.067 0.000 1.146 314 G CA 0.505 45.602 45.100 -0.005 0.000 0.769 314 G HN 0.268 nan 8.290 nan 0.000 0.547 315 M N -0.858 118.703 119.600 -0.065 0.000 2.117 315 M HA -0.023 4.707 4.480 0.416 0.000 0.262 315 M C 2.361 178.361 176.300 -0.501 0.000 1.065 315 M CA 1.470 56.707 55.300 -0.106 0.000 1.114 315 M CB -0.408 32.253 32.600 0.101 0.000 1.361 315 M HN 0.364 nan 8.290 nan 0.000 0.408 316 Y N 1.073 120.844 120.300 -0.882 0.000 2.181 316 Y HA -0.172 4.630 4.550 0.419 0.000 0.288 316 Y C 1.834 177.307 175.900 -0.712 0.000 1.146 316 Y CA 1.554 58.779 58.100 -1.457 0.000 1.164 316 Y CB -0.288 37.723 38.460 -0.748 0.000 0.982 316 Y HN 0.074 nan 8.280 nan 0.000 0.515 317 L N -0.324 120.671 121.223 -0.380 0.000 2.191 317 L HA -0.206 4.384 4.340 0.416 0.000 0.212 317 L C 2.291 178.990 176.870 -0.286 0.000 1.103 317 L CA 1.170 55.825 54.840 -0.308 0.000 0.769 317 L CB -0.391 41.618 42.059 -0.083 0.000 0.908 317 L HN 0.341 nan 8.230 nan 0.000 0.438 318 I N -0.770 119.630 120.570 -0.283 0.000 2.296 318 I HA -0.093 4.327 4.170 0.416 0.000 0.242 318 I C 2.326 178.325 176.117 -0.196 0.000 1.087 318 I CA 1.376 62.531 61.300 -0.241 0.000 1.393 318 I CB -0.465 37.362 38.000 -0.288 0.000 1.093 318 I HN 0.199 nan 8.210 nan 0.000 0.421 319 G N -0.238 108.458 108.800 -0.174 0.000 2.939 319 G HA2 -0.040 4.169 3.960 0.416 0.000 0.210 319 G HA3 -0.040 4.169 3.960 0.416 0.000 0.210 319 G C 0.454 175.462 174.900 0.181 0.000 1.160 319 G CA -0.059 45.093 45.100 0.087 0.000 0.770 319 G HN 0.204 nan 8.290 nan 0.000 0.543 320 N N 0.000 118.629 118.700 -0.119 0.000 1.763 320 N HA 0.000 4.990 4.740 0.416 0.000 0.220 320 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 320 N CB 0.000 38.189 38.487 -0.496 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667