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 3iky_1_E 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 5.386 126.615 121.223 0.010 0.000 2.305 2 L HA 0.882 5.232 4.340 0.018 0.000 0.284 2 L C -1.441 175.373 176.870 -0.094 0.000 1.013 2 L CA -0.836 53.943 54.840 -0.101 0.000 0.819 2 L CB 1.433 43.438 42.059 -0.089 0.000 1.227 2 L HN 0.689 nan 8.230 nan 0.000 0.417 3 V N 4.654 124.427 119.914 -0.234 0.000 2.495 3 V HA 0.408 4.538 4.120 0.018 0.000 0.298 3 V C -0.489 175.429 176.094 -0.294 0.000 1.031 3 V CA -0.541 61.693 62.300 -0.111 0.000 0.871 3 V CB 1.710 33.451 31.823 -0.136 0.000 0.988 3 V HN 0.433 nan 8.190 nan 0.000 0.432 4 F N 4.791 124.817 119.950 0.126 0.000 2.408 4 F HA 0.637 5.175 4.527 0.017 0.000 0.344 4 F C 0.252 176.087 175.800 0.059 0.000 1.112 4 F CA -0.439 57.610 58.000 0.082 0.000 1.096 4 F CB 1.149 40.234 39.000 0.141 0.000 1.129 4 F HN 0.232 nan 8.300 nan 0.000 0.486 5 I N 2.721 123.355 120.570 0.107 0.000 2.447 5 I HA 0.190 4.371 4.170 0.018 0.000 0.287 5 I C -0.970 175.179 176.117 0.054 0.000 1.023 5 I CA -0.714 60.617 61.300 0.052 0.000 1.083 5 I CB 1.834 39.792 38.000 -0.070 0.000 1.245 5 I HN 0.404 nan 8.210 nan 0.000 0.434 6 D N 6.644 127.086 120.400 0.071 0.000 2.518 6 D HA 0.098 4.748 4.640 0.018 0.000 0.230 6 D C -0.565 175.764 176.300 0.048 0.000 1.138 6 D CA -0.457 53.572 54.000 0.049 0.000 0.964 6 D CB 0.464 41.286 40.800 0.036 0.000 1.011 6 D HN 0.388 nan 8.370 nan 0.000 0.517 7 D N 1.896 122.337 120.400 0.069 0.000 2.522 7 D HA 0.314 4.965 4.640 0.018 0.000 0.218 7 D C 0.827 177.208 176.300 0.134 0.000 1.149 7 D CA -0.712 53.367 54.000 0.133 0.000 0.981 7 D CB 0.524 41.438 40.800 0.191 0.000 1.041 7 D HN 0.279 nan 8.370 nan 0.000 0.518 8 G N 0.195 109.025 108.800 0.051 0.000 2.510 8 G HA2 0.291 4.262 3.960 0.018 0.000 0.280 8 G HA3 0.291 4.262 3.960 0.018 0.000 0.280 8 G C 0.963 175.803 174.900 -0.099 0.000 1.386 8 G CA -0.316 44.781 45.100 -0.005 0.000 1.047 8 G HN 0.319 nan 8.290 nan 0.000 0.527 9 S N -2.099 113.518 115.700 -0.139 0.000 2.561 9 S HA -0.036 4.445 4.470 0.018 0.000 0.225 9 S C 1.614 176.028 174.600 -0.310 0.000 0.977 9 S CA 1.478 59.526 58.200 -0.253 0.000 0.926 9 S CB -0.090 63.016 63.200 -0.157 0.000 0.769 9 S HN 0.918 nan 8.310 nan 0.000 0.533 10 T N -1.436 112.984 114.554 -0.223 0.000 2.986 10 T HA 0.302 4.663 4.350 0.018 0.000 0.264 10 T C 0.094 174.706 174.700 -0.146 0.000 0.964 10 T CA -0.040 61.946 62.100 -0.191 0.000 0.895 10 T CB -0.393 68.395 68.868 -0.133 0.000 1.163 10 T HN 0.724 nan 8.240 nan 0.000 0.517 11 N N -0.213 118.414 118.700 -0.122 0.000 3.465 11 N HA 0.352 5.103 4.740 0.018 0.000 0.244 11 N C -2.306 173.198 175.510 -0.009 0.000 1.454 11 N CA -0.922 52.098 53.050 -0.051 0.000 0.865 11 N CB 0.455 38.908 38.487 -0.057 0.000 1.439 11 N HN -0.025 nan 8.380 nan 0.000 0.480 12 I N 0.616 121.201 120.570 0.025 0.000 2.406 12 I HA 0.379 4.560 4.170 0.018 0.000 0.290 12 I C -0.510 175.611 176.117 0.007 0.000 0.999 12 I CA -0.241 61.086 61.300 0.045 0.000 1.124 12 I CB 1.503 39.560 38.000 0.095 0.000 1.289 12 I HN 0.393 nan 8.210 nan 0.000 0.441 13 K N 6.825 127.239 120.400 0.023 0.000 2.292 13 K HA 0.763 5.094 4.320 0.018 0.000 0.257 13 K C -1.187 175.510 176.600 0.161 0.000 0.940 13 K CA -0.647 55.677 56.287 0.061 0.000 0.811 13 K CB 2.129 34.615 32.500 -0.024 0.000 1.120 13 K HN 0.416 nan 8.250 nan 0.000 0.428 14 L N 1.860 123.243 121.223 0.267 0.000 2.333 14 L HA 0.534 4.885 4.340 0.018 0.000 0.269 14 L C -0.577 176.516 176.870 0.371 0.000 1.010 14 L CA -0.941 54.103 54.840 0.339 0.000 0.818 14 L CB 1.988 44.298 42.059 0.418 0.000 1.306 14 L HN 0.610 nan 8.230 nan 0.000 0.430 15 Q N 1.509 121.542 119.800 0.389 0.000 2.320 15 Q HA 0.505 4.856 4.340 0.018 0.000 0.272 15 Q C -2.130 174.100 176.000 0.383 0.000 1.023 15 Q CA -0.680 55.212 55.803 0.149 0.000 0.855 15 Q CB 2.624 31.344 28.738 -0.030 0.000 1.367 15 Q HN 0.585 nan 8.270 nan 0.000 0.406 16 W N 1.439 122.734 121.300 -0.009 0.000 3.005 16 W HA 0.480 5.150 4.660 0.017 0.000 0.343 16 W C -2.096 174.423 176.519 0.000 0.000 1.243 16 W CA -0.787 56.619 57.345 0.101 0.000 1.186 16 W CB 0.984 30.498 29.460 0.091 0.000 1.453 16 W HN 0.615 nan 8.180 nan 0.000 0.575 17 Q N 2.029 122.010 119.800 0.301 0.000 2.322 17 Q HA 0.275 4.626 4.340 0.018 0.000 0.265 17 Q C -0.091 176.076 176.000 0.278 0.000 0.985 17 Q CA -0.504 55.395 55.803 0.161 0.000 0.849 17 Q CB 1.604 30.518 28.738 0.292 0.000 1.274 17 Q HN 0.414 nan 8.270 nan 0.000 0.449 18 E N 1.331 121.630 120.200 0.165 0.000 2.397 18 E HA 0.058 4.419 4.350 0.018 0.000 0.254 18 E C 0.765 177.448 176.600 0.138 0.000 1.231 18 E CA 0.079 56.602 56.400 0.206 0.000 0.954 18 E CB 0.926 30.711 29.700 0.142 0.000 1.024 18 E HN 0.753 nan 8.360 nan 0.000 0.481 19 S N 1.424 117.195 115.700 0.118 0.000 2.380 19 S HA -0.244 4.237 4.470 0.018 0.000 0.229 19 S C 1.313 175.951 174.600 0.064 0.000 1.050 19 S CA 2.067 60.316 58.200 0.082 0.000 1.100 19 S CB -0.435 62.804 63.200 0.064 0.000 0.984 19 S HN 0.627 nan 8.310 nan 0.000 0.434 20 D N 0.601 121.033 120.400 0.052 0.000 2.087 20 D HA -0.012 4.639 4.640 0.018 0.000 0.218 20 D C 1.536 177.861 176.300 0.041 0.000 0.982 20 D CA 1.660 55.683 54.000 0.037 0.000 0.900 20 D CB -0.688 40.127 40.800 0.025 0.000 1.072 20 D HN 0.552 nan 8.370 nan 0.000 0.459 21 G N -0.774 108.046 108.800 0.032 0.000 3.988 21 G HA2 0.051 4.021 3.960 0.018 0.000 0.195 21 G HA3 0.051 4.021 3.960 0.018 0.000 0.195 21 G C 0.133 175.036 174.900 0.005 0.000 1.060 21 G CA 0.360 45.481 45.100 0.034 0.000 0.847 21 G HN 0.583 nan 8.290 nan 0.000 0.515 22 T N 0.600 115.141 114.554 -0.022 0.000 2.928 22 T HA 0.532 4.893 4.350 0.018 0.000 0.305 22 T C 0.332 174.935 174.700 -0.161 0.000 1.035 22 T CA 0.049 62.100 62.100 -0.081 0.000 1.145 22 T CB 1.628 70.449 68.868 -0.079 0.000 0.963 22 T HN 0.129 nan 8.240 nan 0.000 0.545 23 I N 2.881 123.305 120.570 -0.243 0.000 2.315 23 I HA 0.329 4.510 4.170 0.018 0.000 0.291 23 I C 0.642 176.429 176.117 -0.549 0.000 1.006 23 I CA -0.662 60.382 61.300 -0.425 0.000 1.265 23 I CB 0.971 38.704 38.000 -0.446 0.000 1.387 23 I HN 0.549 nan 8.210 nan 0.000 0.475 24 K N 6.094 125.971 120.400 -0.871 0.000 2.208 24 K HA 0.627 4.957 4.320 0.018 0.000 0.247 24 K C -0.922 175.012 176.600 -1.110 0.000 0.953 24 K CA -0.848 54.834 56.287 -1.008 0.000 0.837 24 K CB 2.203 33.983 32.500 -1.200 0.000 1.131 24 K HN 0.507 nan 8.250 nan 0.000 0.431 25 Q N 0.686 120.055 119.800 -0.719 0.000 2.433 25 Q HA 0.404 4.755 4.340 0.018 0.000 0.279 25 Q C -1.486 174.499 176.000 -0.026 0.000 1.105 25 Q CA -0.972 54.568 55.803 -0.439 0.000 0.815 25 Q CB 2.385 30.661 28.738 -0.771 0.000 1.403 25 Q HN 0.517 nan 8.270 nan 0.000 0.435 26 H N 0.268 119.432 119.070 0.157 0.000 3.079 26 H HA 0.594 5.161 4.556 0.018 0.000 0.356 26 H C -2.121 173.374 175.328 0.278 0.000 1.221 26 H CA -0.537 55.661 56.048 0.250 0.000 1.185 26 H CB 1.221 31.186 29.762 0.339 0.000 1.882 26 H HN 0.646 nan 8.280 nan 0.000 0.543 27 I N 3.294 123.656 120.570 -0.347 0.000 2.545 27 I HA 0.597 4.778 4.170 0.018 0.000 0.292 27 I C -1.254 174.563 176.117 -0.499 0.000 1.040 27 I CA -0.266 60.862 61.300 -0.286 0.000 1.068 27 I CB 1.508 39.440 38.000 -0.113 0.000 1.251 27 I HN 0.550 nan 8.210 nan 0.000 0.424 28 S N 7.689 123.233 115.700 -0.260 0.000 2.569 28 S HA 0.690 5.171 4.470 0.018 0.000 0.280 28 S C -2.814 171.802 174.600 0.027 0.000 1.111 28 S CA -1.379 56.752 58.200 -0.114 0.000 0.887 28 S CB 2.136 65.325 63.200 -0.019 0.000 1.095 28 S HN 0.480 nan 8.310 nan 0.000 0.476 29 P HA 0.284 nan 4.420 nan 0.000 0.274 29 P C -0.627 176.823 177.300 0.251 0.000 1.256 29 P CA -0.247 62.931 63.100 0.130 0.000 0.795 29 P CB 0.363 32.160 31.700 0.162 0.000 1.038 30 N N -1.914 116.898 118.700 0.186 0.000 2.204 30 N HA -0.012 4.739 4.740 0.018 0.000 0.219 30 N C -0.373 175.349 175.510 0.354 0.000 1.151 30 N CA -0.323 52.926 53.050 0.331 0.000 0.867 30 N CB -0.565 37.899 38.487 -0.038 0.000 1.043 30 N HN 0.188 nan 8.380 nan 0.000 0.516 31 S N 0.345 116.068 115.700 0.037 0.000 2.411 31 S HA 0.532 5.012 4.470 0.018 0.000 0.304 31 S C -0.794 173.481 174.600 -0.542 0.000 1.098 31 S CA -0.649 57.450 58.200 -0.167 0.000 1.068 31 S CB -0.824 62.210 63.200 -0.277 0.000 1.032 31 S HN 0.140 nan 8.310 nan 0.000 0.511 32 F N 1.541 121.530 119.950 0.065 0.000 2.576 32 F HA 0.610 5.144 4.527 0.012 0.000 0.313 32 F C 0.122 175.996 175.800 0.124 0.000 1.078 32 F CA -1.007 57.050 58.000 0.095 0.000 0.921 32 F CB 2.252 41.326 39.000 0.123 0.000 1.232 32 F HN 0.549 nan 8.300 nan 0.000 0.459 33 K N 0.354 120.926 120.400 0.286 0.000 2.340 33 K HA 0.624 4.955 4.320 0.018 0.000 0.244 33 K C -0.608 176.168 176.600 0.293 0.000 0.973 33 K CA -1.136 55.289 56.287 0.230 0.000 0.828 33 K CB 2.342 34.905 32.500 0.105 0.000 1.226 33 K HN 0.641 nan 8.250 nan 0.000 0.437 34 R N 1.731 122.352 120.500 0.202 0.000 4.496 34 R HA 0.025 4.376 4.340 0.018 0.000 0.211 34 R C -1.015 175.276 176.300 -0.014 0.000 1.738 34 R CA 0.175 56.292 56.100 0.028 0.000 1.528 34 R CB -0.250 30.059 30.300 0.015 0.000 1.414 34 R HN 0.894 nan 8.270 nan 0.000 0.812 35 E N -0.401 119.832 120.200 0.055 0.000 2.417 35 E HA 0.036 4.396 4.350 0.018 0.000 0.280 35 E C -1.514 175.201 176.600 0.192 0.000 1.112 35 E CA -1.026 55.437 56.400 0.104 0.000 0.863 35 E CB 0.266 30.022 29.700 0.093 0.000 1.346 35 E HN 0.137 nan 8.360 nan 0.000 0.443 36 W N 1.541 122.847 121.300 0.009 0.000 2.311 36 W HA 0.572 5.240 4.660 0.014 0.000 0.310 36 W C -0.776 175.752 176.519 0.016 0.000 1.274 36 W CA -0.071 57.286 57.345 0.020 0.000 1.215 36 W CB 1.391 30.846 29.460 -0.008 0.000 1.227 36 W HN 0.652 nan 8.180 nan 0.000 0.523 37 A N 5.853 128.614 122.820 -0.099 0.000 2.289 37 A HA 0.412 4.742 4.320 0.018 0.000 0.298 37 A C -0.887 176.677 177.584 -0.033 0.000 1.208 37 A CA -0.476 51.535 52.037 -0.042 0.000 0.845 37 A CB 1.200 20.163 19.000 -0.063 0.000 1.125 37 A HN 0.517 nan 8.150 nan 0.000 0.517 38 V N 2.745 122.679 119.914 0.034 0.000 2.644 38 V HA 0.725 4.856 4.120 0.018 0.000 0.295 38 V C 0.233 176.256 176.094 -0.118 0.000 1.053 38 V CA 0.185 62.477 62.300 -0.013 0.000 0.987 38 V CB 1.796 33.567 31.823 -0.087 0.000 1.006 38 V HN 1.068 nan 8.190 nan 0.000 0.472 39 S N 4.178 119.775 115.700 -0.171 0.000 2.547 39 S HA 0.557 5.038 4.470 0.018 0.000 0.281 39 S C -0.377 174.089 174.600 -0.224 0.000 1.118 39 S CA -0.526 57.592 58.200 -0.138 0.000 0.947 39 S CB 1.277 64.449 63.200 -0.047 0.000 1.053 39 S HN 0.590 nan 8.310 nan 0.000 0.482 40 F N 2.897 122.870 119.950 0.038 0.000 2.731 40 F HA 0.333 4.870 4.527 0.017 0.000 0.304 40 F C 1.942 177.757 175.800 0.025 0.000 1.133 40 F CA 0.551 58.570 58.000 0.032 0.000 1.380 40 F CB 0.289 39.305 39.000 0.027 0.000 1.079 40 F HN 0.950 nan 8.300 nan 0.000 0.550 41 G N 0.228 109.099 108.800 0.119 0.000 2.175 41 G HA2 -0.320 3.650 3.960 0.018 0.000 0.244 41 G HA3 -0.320 3.650 3.960 0.018 0.000 0.244 41 G C 1.077 176.025 174.900 0.079 0.000 0.982 41 G CA 0.559 45.705 45.100 0.077 0.000 0.641 41 G HN 0.432 nan 8.290 nan 0.000 0.527 42 D N 0.533 121.000 120.400 0.112 0.000 2.162 42 D HA 0.039 4.690 4.640 0.018 0.000 0.205 42 D C 1.144 177.487 176.300 0.072 0.000 0.964 42 D CA 1.444 55.500 54.000 0.093 0.000 0.847 42 D CB -0.025 40.846 40.800 0.117 0.000 0.988 42 D HN 0.722 nan 8.370 nan 0.000 0.480 43 K N 0.102 120.546 120.400 0.073 0.000 2.350 43 K HA 0.489 4.820 4.320 0.018 0.000 0.241 43 K C -0.709 175.917 176.600 0.043 0.000 0.994 43 K CA -1.019 55.308 56.287 0.067 0.000 0.839 43 K CB 2.136 34.686 32.500 0.084 0.000 1.244 43 K HN -0.312 nan 8.250 nan 0.000 0.443 44 K N 1.141 121.576 120.400 0.058 0.000 2.298 44 K HA 0.269 4.600 4.320 0.018 0.000 0.280 44 K C -0.248 176.383 176.600 0.051 0.000 1.032 44 K CA -0.774 55.516 56.287 0.005 0.000 0.958 44 K CB 1.235 33.763 32.500 0.046 0.000 0.978 44 K HN 0.544 nan 8.250 nan 0.000 0.472 45 V N -0.573 119.272 119.914 -0.114 0.000 2.925 45 V HA 0.604 4.734 4.120 0.018 0.000 0.311 45 V C -1.323 174.625 176.094 -0.244 0.000 1.104 45 V CA -1.148 61.146 62.300 -0.010 0.000 0.954 45 V CB 1.283 33.064 31.823 -0.069 0.000 1.022 45 V HN 0.536 nan 8.190 nan 0.000 0.427 46 F N 1.784 121.727 119.950 -0.011 0.000 2.434 46 F HA 0.567 5.105 4.527 0.017 0.000 0.355 46 F C 0.204 175.797 175.800 -0.344 0.000 1.115 46 F CA -0.587 57.319 58.000 -0.157 0.000 1.010 46 F CB 1.347 40.445 39.000 0.163 0.000 1.234 46 F HN 0.587 nan 8.300 nan 0.000 0.439 47 N N 3.201 121.592 118.700 -0.514 0.000 2.444 47 N HA 0.423 5.174 4.740 0.018 0.000 0.262 47 N C -1.366 173.844 175.510 -0.500 0.000 0.974 47 N CA -0.569 52.076 53.050 -0.675 0.000 0.933 47 N CB 1.173 38.715 38.487 -1.574 0.000 1.137 47 N HN 0.398 nan 8.380 nan 0.000 0.498 48 Y N 0.355 120.662 120.300 0.012 0.000 2.528 48 Y HA 0.547 5.106 4.550 0.016 0.000 0.335 48 Y C 0.390 176.403 175.900 0.188 0.000 1.093 48 Y CA -0.750 57.423 58.100 0.121 0.000 1.134 48 Y CB 1.992 40.554 38.460 0.170 0.000 1.253 48 Y HN 0.227 nan 8.280 nan 0.000 0.478 49 T N 2.850 117.615 114.554 0.352 0.000 2.881 49 T HA 0.316 4.677 4.350 0.018 0.000 0.291 49 T C -0.263 174.563 174.700 0.210 0.000 0.990 49 T CA -0.427 61.837 62.100 0.272 0.000 0.976 49 T CB 1.525 70.521 68.868 0.213 0.000 0.970 49 T HN 0.525 nan 8.240 nan 0.000 0.438 50 L N 4.205 125.556 121.223 0.215 0.000 3.076 50 L HA 0.518 4.869 4.340 0.018 0.000 0.173 50 L C 1.504 178.419 176.870 0.075 0.000 1.343 50 L CA 1.112 56.017 54.840 0.109 0.000 0.894 50 L CB -0.370 41.728 42.059 0.064 0.000 1.372 50 L HN 0.471 nan 8.230 nan 0.000 0.565 51 N N -0.991 117.763 118.700 0.091 0.000 2.258 51 N HA 0.203 4.954 4.740 0.018 0.000 0.183 51 N C 1.108 176.651 175.510 0.055 0.000 1.029 51 N CA 1.205 54.286 53.050 0.052 0.000 0.857 51 N CB 0.079 38.590 38.487 0.040 0.000 1.008 51 N HN 0.526 nan 8.380 nan 0.000 0.433 52 G N -0.773 108.071 108.800 0.072 0.000 2.647 52 G HA2 0.031 4.001 3.960 0.018 0.000 0.212 52 G HA3 0.031 4.001 3.960 0.018 0.000 0.212 52 G C -0.135 174.795 174.900 0.050 0.000 1.540 52 G CA -0.312 44.818 45.100 0.050 0.000 0.608 52 G HN -0.066 nan 8.290 nan 0.000 1.094 53 E N 1.297 121.521 120.200 0.040 0.000 2.442 53 E HA 0.271 4.631 4.350 0.018 0.000 0.260 53 E C -0.040 176.515 176.600 -0.075 0.000 1.148 53 E CA 0.480 56.837 56.400 -0.073 0.000 0.976 53 E CB 0.596 30.188 29.700 -0.182 0.000 0.967 53 E HN 0.475 nan 8.360 nan 0.000 0.454 54 Q N 0.198 119.873 119.800 -0.209 0.000 2.297 54 Q HA 0.590 4.941 4.340 0.018 0.000 0.269 54 Q C -1.054 174.738 176.000 -0.346 0.000 1.051 54 Q CA -0.623 55.171 55.803 -0.016 0.000 0.869 54 Q CB 1.509 30.381 28.738 0.224 0.000 1.346 54 Q HN 0.393 nan 8.270 nan 0.000 0.457 55 Y N -0.907 119.529 120.300 0.228 0.000 2.609 55 Y HA 0.479 5.036 4.550 0.011 0.000 0.336 55 Y C -0.635 175.445 175.900 0.301 0.000 1.129 55 Y CA -0.831 57.411 58.100 0.236 0.000 1.040 55 Y CB 2.325 40.903 38.460 0.196 0.000 1.310 55 Y HN 0.703 nan 8.280 nan 0.000 0.460 56 S N 0.579 116.575 115.700 0.494 0.000 2.588 56 S HA 0.647 5.127 4.470 0.018 0.000 0.275 56 S C -1.453 173.425 174.600 0.463 0.000 1.130 56 S CA -0.852 57.599 58.200 0.417 0.000 0.855 56 S CB 1.836 65.110 63.200 0.123 0.000 1.116 56 S HN 0.531 nan 8.310 nan 0.000 0.472 57 F N 2.281 122.370 119.950 0.231 0.000 2.538 57 F HA 0.474 5.016 4.527 0.025 0.000 0.371 57 F C 0.091 175.760 175.800 -0.218 0.000 1.087 57 F CA -0.337 57.485 58.000 -0.297 0.000 1.250 57 F CB 0.559 39.355 39.000 -0.340 0.000 1.110 57 F HN 0.757 nan 8.300 nan 0.000 0.570 58 D N 8.498 128.316 120.400 -0.971 0.000 2.432 58 D HA 0.289 4.939 4.640 0.018 0.000 0.265 58 D C -2.751 172.951 176.300 -0.998 0.000 1.160 58 D CA -2.364 51.211 54.000 -0.709 0.000 0.911 58 D CB 0.612 41.205 40.800 -0.344 0.000 1.052 58 D HN 0.215 nan 8.370 nan 0.000 0.508 59 P HA 0.127 nan 4.420 nan 0.000 0.267 59 P C -0.130 176.957 177.300 -0.355 0.000 1.209 59 P CA -0.101 62.533 63.100 -0.778 0.000 0.763 59 P CB 0.648 32.103 31.700 -0.408 0.000 0.816 60 I N -0.952 119.468 120.570 -0.249 0.000 3.145 60 I HA 0.519 4.700 4.170 0.018 0.000 0.313 60 I C 0.026 176.098 176.117 -0.074 0.000 1.122 60 I CA -1.466 59.750 61.300 -0.140 0.000 0.987 60 I CB 1.954 39.873 38.000 -0.134 0.000 1.236 60 I HN 0.136 nan 8.210 nan 0.000 0.453 61 S N 1.955 117.626 115.700 -0.047 0.000 2.563 61 S HA 0.169 4.650 4.470 0.018 0.000 0.294 61 S C -1.664 172.927 174.600 -0.015 0.000 1.279 61 S CA -0.532 57.656 58.200 -0.020 0.000 1.069 61 S CB 0.161 63.353 63.200 -0.013 0.000 0.828 61 S HN 0.563 nan 8.310 nan 0.000 0.497 62 P HA 0.043 nan 4.420 nan 0.000 0.244 62 P C 0.389 177.697 177.300 0.014 0.000 1.211 62 P CA 0.469 63.577 63.100 0.013 0.000 0.760 62 P CB 0.112 31.832 31.700 0.034 0.000 0.961 63 D N -0.990 119.414 120.400 0.006 0.000 2.417 63 D HA 0.114 4.765 4.640 0.018 0.000 0.207 63 D C 0.823 177.106 176.300 -0.028 0.000 1.075 63 D CA 0.143 54.143 54.000 -0.000 0.000 0.851 63 D CB 0.489 41.300 40.800 0.018 0.000 0.976 63 D HN 0.004 nan 8.370 nan 0.000 0.505 64 A N 0.988 123.788 122.820 -0.033 0.000 2.713 64 A HA 0.361 4.692 4.320 0.018 0.000 0.296 64 A C 0.263 177.814 177.584 -0.055 0.000 1.255 64 A CA -0.297 51.714 52.037 -0.044 0.000 0.955 64 A CB 0.154 19.130 19.000 -0.040 0.000 1.149 64 A HN -0.013 nan 8.150 nan 0.000 0.538 65 V N 1.092 120.971 119.914 -0.059 0.000 2.540 65 V HA 0.035 4.166 4.120 0.018 0.000 0.297 65 V C 0.393 176.436 176.094 -0.084 0.000 1.024 65 V CA 0.320 62.578 62.300 -0.071 0.000 1.105 65 V CB 0.991 32.772 31.823 -0.070 0.000 0.938 65 V HN 0.272 nan 8.190 nan 0.000 0.482 66 V N 4.775 124.632 119.914 -0.096 0.000 2.465 66 V HA 0.248 4.379 4.120 0.018 0.000 0.279 66 V C 0.564 176.566 176.094 -0.153 0.000 1.045 66 V CA -0.389 61.848 62.300 -0.104 0.000 0.938 66 V CB 1.560 33.330 31.823 -0.088 0.000 0.986 66 V HN 0.952 nan 8.190 nan 0.000 0.467 67 T N 4.073 118.543 114.554 -0.140 0.000 2.817 67 T HA 0.385 4.746 4.350 0.018 0.000 0.293 67 T C 0.479 175.058 174.700 -0.201 0.000 0.964 67 T CA -0.279 61.719 62.100 -0.170 0.000 1.085 67 T CB 0.760 69.558 68.868 -0.117 0.000 0.921 67 T HN 0.960 nan 8.240 nan 0.000 0.502 68 T N 1.124 115.488 114.554 -0.316 0.000 2.902 68 T HA 0.525 4.885 4.350 0.018 0.000 0.280 68 T C 0.356 174.971 174.700 -0.142 0.000 0.992 68 T CA -1.147 60.752 62.100 -0.335 0.000 1.015 68 T CB 0.788 69.137 68.868 -0.864 0.000 1.044 68 T HN 0.614 nan 8.240 nan 0.000 0.520 69 N N 0.239 118.930 118.700 -0.015 0.000 2.538 69 N HA 0.345 5.096 4.740 0.018 0.000 0.292 69 N C 0.993 176.572 175.510 0.116 0.000 1.262 69 N CA -0.994 52.087 53.050 0.051 0.000 0.976 69 N CB 0.099 38.628 38.487 0.071 0.000 1.161 69 N HN 0.559 nan 8.380 nan 0.000 0.598 70 I N -0.784 119.851 120.570 0.108 0.000 2.226 70 I HA -0.237 3.944 4.170 0.018 0.000 0.245 70 I C 2.282 178.503 176.117 0.172 0.000 1.100 70 I CA 1.629 63.004 61.300 0.124 0.000 1.374 70 I CB -0.644 37.435 38.000 0.131 0.000 1.057 70 I HN 0.747 nan 8.210 nan 0.000 0.413 71 A N -0.078 122.865 122.820 0.205 0.000 1.978 71 A HA -0.280 4.051 4.320 0.018 0.000 0.220 71 A C 2.077 179.786 177.584 0.208 0.000 1.170 71 A CA 1.386 53.571 52.037 0.246 0.000 0.636 71 A CB -1.219 17.885 19.000 0.174 0.000 0.810 71 A HN 0.675 nan 8.150 nan 0.000 0.448 72 W N 0.844 122.145 121.300 0.002 0.000 2.350 72 W HA -0.211 4.454 4.660 0.009 0.000 0.289 72 W C 2.025 178.472 176.519 -0.121 0.000 1.215 72 W CA 1.901 59.219 57.345 -0.044 0.000 1.236 72 W CB 0.039 29.475 29.460 -0.040 0.000 1.130 72 W HN 0.364 nan 8.180 nan 0.000 0.541 73 Q N -0.984 118.814 119.800 -0.004 0.000 2.439 73 Q HA -0.175 4.176 4.340 0.018 0.000 0.211 73 Q C 0.498 176.134 176.000 -0.606 0.000 0.978 73 Q CA 1.235 56.848 55.803 -0.316 0.000 0.897 73 Q CB -0.493 27.984 28.738 -0.436 0.000 0.956 73 Q HN 0.555 nan 8.270 nan 0.000 0.483 74 Y N -0.815 119.400 120.300 -0.142 0.000 2.612 74 Y HA 0.155 4.714 4.550 0.016 0.000 0.250 74 Y C 1.062 176.801 175.900 -0.267 0.000 1.175 74 Y CA -0.565 57.427 58.100 -0.180 0.000 1.205 74 Y CB 0.365 38.767 38.460 -0.096 0.000 1.201 74 Y HN -0.066 nan 8.280 nan 0.000 0.532 75 S N -1.032 114.490 115.700 -0.298 0.000 2.681 75 S HA 0.158 4.638 4.470 0.018 0.000 0.270 75 S C 0.654 174.959 174.600 -0.492 0.000 1.209 75 S CA -0.498 57.486 58.200 -0.360 0.000 0.988 75 S CB 1.172 64.110 63.200 -0.436 0.000 1.006 75 S HN 0.103 nan 8.310 nan 0.000 0.558 76 D N 0.420 120.567 120.400 -0.423 0.000 2.123 76 D HA -0.035 4.616 4.640 0.018 0.000 0.200 76 D C 2.034 177.893 176.300 -0.736 0.000 0.976 76 D CA 0.796 54.501 54.000 -0.493 0.000 0.831 76 D CB -0.694 39.888 40.800 -0.363 0.000 0.974 76 D HN 0.333 nan 8.370 nan 0.000 0.469 77 V N 1.385 120.832 119.914 -0.778 0.000 2.469 77 V HA -0.260 3.870 4.120 0.018 0.000 0.251 77 V C 2.148 177.695 176.094 -0.913 0.000 1.064 77 V CA 1.682 63.511 62.300 -0.786 0.000 1.066 77 V CB -0.774 30.815 31.823 -0.389 0.000 0.667 77 V HN 0.286 nan 8.190 nan 0.000 0.461 78 N N 0.192 118.155 118.700 -1.228 0.000 2.058 78 N HA -0.168 4.582 4.740 0.018 0.000 0.191 78 N C 1.818 176.918 175.510 -0.683 0.000 1.037 78 N CA 1.600 53.893 53.050 -1.263 0.000 0.848 78 N CB -0.039 37.746 38.487 -1.169 0.000 1.021 78 N HN 0.303 nan 8.380 nan 0.000 0.422 79 V N 0.760 120.252 119.914 -0.703 0.000 2.287 79 V HA -0.203 3.928 4.120 0.018 0.000 0.248 79 V C 2.366 178.263 176.094 -0.329 0.000 1.053 79 V CA 1.324 63.317 62.300 -0.513 0.000 1.027 79 V CB -0.447 31.069 31.823 -0.511 0.000 0.646 79 V HN 0.231 nan 8.190 nan 0.000 0.447 80 V N 0.318 119.896 119.914 -0.559 0.000 2.343 80 V HA -0.249 3.881 4.120 0.018 0.000 0.247 80 V C 2.699 178.295 176.094 -0.829 0.000 1.051 80 V CA 1.961 63.822 62.300 -0.732 0.000 1.036 80 V CB -1.151 30.106 31.823 -0.944 0.000 0.654 80 V HN 0.564 nan 8.190 nan 0.000 0.451 81 A N -0.359 121.946 122.820 -0.859 0.000 1.933 81 A HA -0.140 4.190 4.320 0.018 0.000 0.218 81 A C 2.390 179.897 177.584 -0.128 0.000 1.175 81 A CA 1.999 53.696 52.037 -0.567 0.000 0.628 81 A CB -0.565 18.382 19.000 -0.089 0.000 0.814 81 A HN 0.341 nan 8.150 nan 0.000 0.444 82 V N -0.596 119.242 119.914 -0.127 0.000 2.323 82 V HA -0.211 3.919 4.120 0.018 0.000 0.244 82 V C 2.428 178.423 176.094 -0.165 0.000 1.041 82 V CA 1.921 64.170 62.300 -0.085 0.000 1.025 82 V CB -0.987 30.831 31.823 -0.008 0.000 0.656 82 V HN 0.638 nan 8.190 nan 0.000 0.451 83 H N -0.893 118.090 119.070 -0.145 0.000 2.387 83 H HA -0.181 4.385 4.556 0.017 0.000 0.299 83 H C 2.352 177.632 175.328 -0.079 0.000 1.099 83 H CA 1.960 57.931 56.048 -0.129 0.000 1.315 83 H CB -0.277 29.412 29.762 -0.121 0.000 1.380 83 H HN 0.532 nan 8.280 nan 0.000 0.513 84 H N 0.585 119.615 119.070 -0.067 0.000 2.389 84 H HA -0.040 4.529 4.556 0.022 0.000 0.299 84 H C 2.095 177.414 175.328 -0.016 0.000 1.081 84 H CA 1.162 57.225 56.048 0.025 0.000 1.345 84 H CB 0.243 30.069 29.762 0.105 0.000 1.393 84 H HN 0.343 nan 8.280 nan 0.000 0.520 85 A N 1.223 124.071 122.820 0.046 0.000 1.902 85 A HA -0.094 4.237 4.320 0.018 0.000 0.217 85 A C 2.804 180.343 177.584 -0.076 0.000 1.181 85 A CA 1.090 53.161 52.037 0.055 0.000 0.623 85 A CB -0.834 18.213 19.000 0.080 0.000 0.818 85 A HN 0.400 nan 8.150 nan 0.000 0.443 86 L N -0.659 120.390 121.223 -0.290 0.000 2.042 86 L HA -0.197 4.154 4.340 0.018 0.000 0.210 86 L C 2.500 179.099 176.870 -0.452 0.000 1.076 86 L CA 1.183 55.610 54.840 -0.688 0.000 0.749 86 L CB -0.583 40.679 42.059 -1.327 0.000 0.893 86 L HN 0.362 nan 8.230 nan 0.000 0.432 87 L N -0.550 120.589 121.223 -0.140 0.000 2.191 87 L HA -0.157 4.194 4.340 0.018 0.000 0.212 87 L C 2.357 179.223 176.870 -0.008 0.000 1.103 87 L CA 1.668 56.580 54.840 0.119 0.000 0.769 87 L CB -0.702 41.475 42.059 0.197 0.000 0.908 87 L HN 0.461 nan 8.230 nan 0.000 0.438 88 T N -5.345 109.116 114.554 -0.156 0.000 3.069 88 T HA 0.044 4.405 4.350 0.018 0.000 0.252 88 T C 1.822 176.330 174.700 -0.319 0.000 1.053 88 T CA 0.375 62.389 62.100 -0.143 0.000 0.964 88 T CB 0.120 68.892 68.868 -0.160 0.000 1.005 88 T HN 0.319 nan 8.240 nan 0.000 0.532 89 S N 1.355 116.777 115.700 -0.463 0.000 2.383 89 S HA 0.306 4.787 4.470 0.018 0.000 0.227 89 S C 2.144 176.549 174.600 -0.325 0.000 1.026 89 S CA 1.108 58.848 58.200 -0.767 0.000 0.981 89 S CB -0.833 62.056 63.200 -0.518 0.000 0.818 89 S HN 1.223 nan 8.310 nan 0.000 0.472 90 G N 0.526 109.229 108.800 -0.162 0.000 2.380 90 G HA2 -0.135 3.836 3.960 0.018 0.000 0.197 90 G HA3 -0.135 3.836 3.960 0.018 0.000 0.197 90 G C 0.003 174.898 174.900 -0.009 0.000 1.001 90 G CA -0.130 44.955 45.100 -0.026 0.000 0.668 90 G HN 0.475 nan 8.290 nan 0.000 0.483 91 L N 3.168 124.321 121.223 -0.118 0.000 2.483 91 L HA 0.320 4.671 4.340 0.018 0.000 0.275 91 L C -1.117 175.787 176.870 0.057 0.000 1.220 91 L CA -1.152 53.623 54.840 -0.108 0.000 0.833 91 L CB 0.281 42.153 42.059 -0.312 0.000 1.102 91 L HN 0.124 nan 8.230 nan 0.000 0.490 92 P HA 0.129 nan 4.420 nan 0.000 0.284 92 P C -0.688 176.391 177.300 -0.368 0.000 1.253 92 P CA -0.428 62.606 63.100 -0.110 0.000 0.800 92 P CB 1.209 32.856 31.700 -0.088 0.000 0.961 93 V N 2.882 122.455 119.914 -0.568 0.000 2.617 93 V HA 0.265 4.396 4.120 0.018 0.000 0.304 93 V C 1.112 176.762 176.094 -0.740 0.000 1.040 93 V CA 1.244 62.860 62.300 -1.140 0.000 1.149 93 V CB -0.219 31.235 31.823 -0.616 0.000 0.914 93 V HN 1.050 nan 8.190 nan 0.000 0.487 94 S N 2.885 118.101 115.700 -0.806 0.000 2.654 94 S HA 0.361 4.842 4.470 0.018 0.000 0.267 94 S C -1.109 173.421 174.600 -0.117 0.000 1.151 94 S CA -1.129 56.888 58.200 -0.305 0.000 0.873 94 S CB 1.047 64.135 63.200 -0.187 0.000 1.181 94 S HN 0.586 nan 8.310 nan 0.000 0.489 95 E N 0.314 120.493 120.200 -0.035 0.000 2.331 95 E HA 0.570 4.930 4.350 0.018 0.000 0.272 95 E C -0.503 176.126 176.600 0.048 0.000 1.036 95 E CA -0.610 55.806 56.400 0.026 0.000 0.864 95 E CB 1.529 31.233 29.700 0.006 0.000 1.035 95 E HN 0.772 nan 8.360 nan 0.000 0.408 96 V N -0.639 119.311 119.914 0.059 0.000 3.012 96 V HA 0.449 4.580 4.120 0.018 0.000 0.307 96 V C -1.041 175.024 176.094 -0.049 0.000 1.166 96 V CA -1.175 61.132 62.300 0.012 0.000 0.974 96 V CB 2.288 34.126 31.823 0.024 0.000 1.040 96 V HN 0.464 nan 8.190 nan 0.000 0.428 97 D N 3.025 123.372 120.400 -0.088 0.000 2.181 97 D HA 0.767 5.417 4.640 0.018 0.000 0.248 97 D C -0.211 175.960 176.300 -0.214 0.000 1.020 97 D CA 0.091 54.013 54.000 -0.129 0.000 0.891 97 D CB 2.491 43.224 40.800 -0.112 0.000 1.187 97 D HN 0.935 nan 8.370 nan 0.000 0.443 98 I N -2.552 117.862 120.570 -0.260 0.000 3.174 98 I HA 0.684 4.865 4.170 0.018 0.000 0.313 98 I C -1.292 174.615 176.117 -0.350 0.000 1.155 98 I CA -1.022 60.069 61.300 -0.347 0.000 0.977 98 I CB 2.312 40.079 38.000 -0.389 0.000 1.248 98 I HN -0.021 nan 8.210 nan 0.000 0.453 99 V N 2.633 122.328 119.914 -0.364 0.000 2.525 99 V HA 0.482 4.613 4.120 0.018 0.000 0.299 99 V C 0.073 176.061 176.094 -0.176 0.000 1.034 99 V CA -0.391 61.767 62.300 -0.237 0.000 0.863 99 V CB 1.223 32.942 31.823 -0.174 0.000 0.999 99 V HN 1.148 nan 8.190 nan 0.000 0.423 100 C N 2.199 121.397 119.300 -0.171 0.000 2.967 100 C HA 1.038 5.509 4.460 0.018 0.000 0.372 100 C C 0.510 175.481 174.990 -0.031 0.000 1.455 100 C CA -0.260 58.678 59.018 -0.133 0.000 1.638 100 C CB 1.552 29.134 27.740 -0.262 0.000 2.096 100 C HN 0.917 nan 8.230 nan 0.000 0.466 101 T N -1.023 113.535 114.554 0.006 0.000 2.916 101 T HA 0.774 5.135 4.350 0.018 0.000 0.292 101 T C -1.052 173.680 174.700 0.054 0.000 1.064 101 T CA -0.645 61.473 62.100 0.031 0.000 1.011 101 T CB 1.239 70.121 68.868 0.022 0.000 1.152 101 T HN 0.818 nan 8.240 nan 0.000 0.510 102 L N 1.180 122.452 121.223 0.082 0.000 2.422 102 L HA 0.532 4.882 4.340 0.018 0.000 0.264 102 L C -2.636 174.295 176.870 0.101 0.000 0.984 102 L CA -2.729 52.166 54.840 0.091 0.000 0.819 102 L CB 2.972 45.133 42.059 0.170 0.000 1.330 102 L HN 0.475 nan 8.230 nan 0.000 0.410 103 P HA 0.015 nan 4.420 nan 0.000 0.268 103 P C 0.923 178.313 177.300 0.149 0.000 1.208 103 P CA -0.073 63.083 63.100 0.093 0.000 0.777 103 P CB 0.729 32.476 31.700 0.078 0.000 0.875 104 L N 1.654 122.969 121.223 0.152 0.000 2.021 104 L HA -0.230 4.120 4.340 0.018 0.000 0.215 104 L C 1.905 178.950 176.870 0.292 0.000 1.074 104 L CA 2.820 57.806 54.840 0.242 0.000 0.760 104 L CB -1.040 41.130 42.059 0.185 0.000 0.889 104 L HN 0.515 nan 8.230 nan 0.000 0.433 105 T N -4.767 109.898 114.554 0.186 0.000 3.160 105 T HA -0.022 4.339 4.350 0.018 0.000 0.257 105 T C 1.448 176.237 174.700 0.149 0.000 1.147 105 T CA 0.287 62.481 62.100 0.156 0.000 1.064 105 T CB 0.121 69.035 68.868 0.076 0.000 0.949 105 T HN 0.257 nan 8.240 nan 0.000 0.526 106 E N 0.094 120.392 120.200 0.164 0.000 2.201 106 E HA 0.132 4.493 4.350 0.018 0.000 0.193 106 E C 1.453 178.123 176.600 0.116 0.000 0.957 106 E CA 0.333 56.824 56.400 0.152 0.000 0.858 106 E CB -0.306 29.497 29.700 0.173 0.000 0.816 106 E HN 0.635 nan 8.360 nan 0.000 0.475 107 Y N 0.111 120.413 120.300 0.003 0.000 2.242 107 Y HA -0.141 4.419 4.550 0.017 0.000 0.291 107 Y C 0.223 175.944 175.900 -0.298 0.000 1.137 107 Y CA 1.150 59.147 58.100 -0.173 0.000 1.181 107 Y CB 0.246 38.536 38.460 -0.283 0.000 0.989 107 Y HN -0.114 nan 8.280 nan 0.000 0.527 108 Y N 0.704 121.122 120.300 0.198 0.000 2.446 108 Y HA 0.305 4.865 4.550 0.017 0.000 0.338 108 Y C 0.022 175.955 175.900 0.055 0.000 1.055 108 Y CA -1.389 56.784 58.100 0.122 0.000 1.101 108 Y CB 0.852 39.415 38.460 0.171 0.000 1.221 108 Y HN 0.077 nan 8.280 nan 0.000 0.460 109 D N -0.397 120.116 120.400 0.189 0.000 2.437 109 D HA 0.270 4.920 4.640 0.018 0.000 0.259 109 D C 0.396 176.751 176.300 0.093 0.000 1.118 109 D CA -0.798 53.263 54.000 0.100 0.000 1.017 109 D CB 0.737 41.566 40.800 0.048 0.000 1.120 109 D HN 0.468 nan 8.370 nan 0.000 0.541 110 R N -0.661 119.865 120.500 0.045 0.000 2.397 110 R HA -0.069 4.281 4.340 0.018 0.000 0.213 110 R C 0.916 177.226 176.300 0.018 0.000 1.102 110 R CA 0.613 56.724 56.100 0.018 0.000 1.040 110 R CB -0.613 29.686 30.300 -0.001 0.000 0.844 110 R HN 0.531 nan 8.270 nan 0.000 0.478 111 N N 0.717 119.439 118.700 0.037 0.000 2.203 111 N HA -0.017 4.734 4.740 0.018 0.000 0.207 111 N C -0.489 175.049 175.510 0.047 0.000 1.130 111 N CA -0.115 52.954 53.050 0.032 0.000 0.861 111 N CB 0.309 38.815 38.487 0.032 0.000 1.005 111 N HN 0.109 nan 8.380 nan 0.000 0.507 112 N N 1.109 119.850 118.700 0.068 0.000 2.741 112 N HA -0.147 4.604 4.740 0.018 0.000 0.250 112 N C -1.097 174.514 175.510 0.170 0.000 1.115 112 N CA 0.950 54.037 53.050 0.063 0.000 0.724 112 N CB -0.929 37.547 38.487 -0.019 0.000 1.090 112 N HN 0.527 nan 8.380 nan 0.000 0.558 113 Q N 0.057 119.992 119.800 0.225 0.000 2.306 113 Q HA 0.457 4.808 4.340 0.018 0.000 0.265 113 Q C -2.335 173.816 176.000 0.253 0.000 1.022 113 Q CA -1.599 54.343 55.803 0.231 0.000 0.853 113 Q CB 1.716 30.519 28.738 0.109 0.000 1.327 113 Q HN 0.049 nan 8.270 nan 0.000 0.449 114 P HA -0.060 nan 4.420 nan 0.000 0.267 114 P C -0.395 176.784 177.300 -0.201 0.000 1.209 114 P CA 0.238 63.224 63.100 -0.192 0.000 0.763 114 P CB 0.218 31.777 31.700 -0.236 0.000 0.816 115 N N 2.620 121.159 118.700 -0.267 0.000 2.549 115 N HA 0.017 4.768 4.740 0.018 0.000 0.267 115 N C 0.940 176.324 175.510 -0.209 0.000 1.182 115 N CA -0.213 52.735 53.050 -0.169 0.000 1.019 115 N CB 0.070 38.491 38.487 -0.111 0.000 1.380 115 N HN 0.242 nan 8.380 nan 0.000 0.505 116 T N 1.878 116.337 114.554 -0.159 0.000 2.699 116 T HA -0.272 4.089 4.350 0.018 0.000 0.268 116 T C 1.500 176.137 174.700 -0.106 0.000 1.036 116 T CA 1.419 63.438 62.100 -0.134 0.000 1.147 116 T CB -0.170 68.647 68.868 -0.085 0.000 0.862 116 T HN 0.676 nan 8.240 nan 0.000 0.446 117 E N 0.928 121.074 120.200 -0.090 0.000 2.058 117 E HA -0.234 4.126 4.350 0.018 0.000 0.194 117 E C 2.101 178.648 176.600 -0.089 0.000 0.997 117 E CA 1.397 57.748 56.400 -0.083 0.000 0.801 117 E CB -0.075 29.576 29.700 -0.081 0.000 0.746 117 E HN 0.342 nan 8.360 nan 0.000 0.450 118 N N 0.585 119.234 118.700 -0.085 0.000 2.106 118 N HA -0.128 4.623 4.740 0.018 0.000 0.188 118 N C 2.064 177.609 175.510 0.058 0.000 1.029 118 N CA 1.244 54.281 53.050 -0.022 0.000 0.848 118 N CB -0.315 38.202 38.487 0.049 0.000 1.007 118 N HN 0.290 nan 8.380 nan 0.000 0.423 119 I N 1.549 122.087 120.570 -0.053 0.000 2.163 119 I HA -0.235 3.945 4.170 0.018 0.000 0.243 119 I C 2.035 178.157 176.117 0.009 0.000 1.085 119 I CA 1.176 62.442 61.300 -0.057 0.000 1.347 119 I CB -0.177 37.697 38.000 -0.210 0.000 1.044 119 I HN 0.080 nan 8.210 nan 0.000 0.408 120 E N 0.480 120.669 120.200 -0.018 0.000 2.110 120 E HA -0.226 4.134 4.350 0.018 0.000 0.193 120 E C 2.162 178.777 176.600 0.025 0.000 0.988 120 E CA 0.934 57.333 56.400 -0.002 0.000 0.804 120 E CB -0.397 29.288 29.700 -0.025 0.000 0.745 120 E HN 0.441 nan 8.360 nan 0.000 0.458 121 R N 0.895 121.407 120.500 0.019 0.000 2.096 121 R HA -0.117 4.234 4.340 0.018 0.000 0.235 121 R C 2.254 178.646 176.300 0.155 0.000 1.127 121 R CA 1.115 57.230 56.100 0.024 0.000 0.968 121 R CB 0.106 30.340 30.300 -0.109 0.000 0.861 121 R HN -0.115 nan 8.270 nan 0.000 0.440 122 K N 1.208 121.756 120.400 0.247 0.000 2.026 122 K HA -0.139 4.191 4.320 0.018 0.000 0.208 122 K C 1.835 178.584 176.600 0.248 0.000 1.048 122 K CA 1.635 58.079 56.287 0.262 0.000 0.929 122 K CB -0.042 32.584 32.500 0.211 0.000 0.713 122 K HN 0.209 nan 8.250 nan 0.000 0.439 123 K N 0.010 120.516 120.400 0.177 0.000 2.057 123 K HA -0.099 4.232 4.320 0.018 0.000 0.207 123 K C 2.152 178.849 176.600 0.162 0.000 1.049 123 K CA 1.333 57.721 56.287 0.169 0.000 0.931 123 K CB -0.185 32.360 32.500 0.075 0.000 0.714 123 K HN 0.130 nan 8.250 nan 0.000 0.440 124 A N 1.846 124.720 122.820 0.090 0.000 1.972 124 A HA -0.227 4.103 4.320 0.018 0.000 0.219 124 A C 1.925 179.518 177.584 0.015 0.000 1.169 124 A CA 1.778 53.843 52.037 0.045 0.000 0.635 124 A CB -0.636 18.373 19.000 0.014 0.000 0.810 124 A HN 0.276 nan 8.150 nan 0.000 0.446 125 N N -0.493 118.196 118.700 -0.019 0.000 2.094 125 N HA -0.147 4.603 4.740 0.018 0.000 0.191 125 N C 0.874 176.189 175.510 -0.326 0.000 1.023 125 N CA 1.561 54.487 53.050 -0.208 0.000 0.857 125 N CB -0.505 37.789 38.487 -0.322 0.000 1.013 125 N HN 0.446 nan 8.380 nan 0.000 0.426 126 F N -0.447 119.474 119.950 -0.048 0.000 2.795 126 F HA 0.196 4.735 4.527 0.019 0.000 0.303 126 F C 1.640 177.438 175.800 -0.003 0.000 1.186 126 F CA 0.021 57.996 58.000 -0.042 0.000 1.415 126 F CB 0.218 39.173 39.000 -0.075 0.000 1.106 126 F HN -0.112 nan 8.300 nan 0.000 0.558 127 R N 0.575 121.128 120.500 0.089 0.000 2.210 127 R HA 0.074 4.425 4.340 0.018 0.000 0.203 127 R C 0.401 176.724 176.300 0.039 0.000 1.010 127 R CA 0.203 56.344 56.100 0.068 0.000 1.008 127 R CB -0.203 30.122 30.300 0.041 0.000 0.923 127 R HN 0.072 nan 8.270 nan 0.000 0.469 128 K N 2.399 122.800 120.400 0.000 0.000 2.484 128 K HA -0.028 4.302 4.320 0.018 0.000 0.280 128 K C -0.205 176.400 176.600 0.009 0.000 1.013 128 K CA 0.492 56.770 56.287 -0.015 0.000 1.029 128 K CB 0.346 32.807 32.500 -0.065 0.000 0.902 128 K HN 0.085 nan 8.250 nan 0.000 0.481 129 K N 3.545 123.949 120.400 0.006 0.000 2.249 129 K HA 0.326 4.657 4.320 0.018 0.000 0.280 129 K C -0.308 176.275 176.600 -0.029 0.000 1.033 129 K CA -0.369 55.919 56.287 0.002 0.000 0.946 129 K CB 1.045 33.553 32.500 0.013 0.000 1.005 129 K HN 0.523 nan 8.250 nan 0.000 0.469 130 I N 1.675 122.193 120.570 -0.087 0.000 2.608 130 I HA 0.267 4.447 4.170 0.018 0.000 0.295 130 I C -0.862 175.241 176.117 -0.024 0.000 1.049 130 I CA -0.396 60.843 61.300 -0.103 0.000 1.063 130 I CB 2.405 40.190 38.000 -0.359 0.000 1.248 130 I HN 0.982 nan 8.210 nan 0.000 0.424 131 T N 4.636 119.236 114.554 0.077 0.000 2.907 131 T HA 0.653 5.014 4.350 0.018 0.000 0.292 131 T C -1.101 173.687 174.700 0.146 0.000 1.043 131 T CA -0.743 61.413 62.100 0.094 0.000 1.003 131 T CB 1.934 70.851 68.868 0.082 0.000 1.084 131 T HN 0.441 nan 8.240 nan 0.000 0.483 132 L N 2.041 123.307 121.223 0.073 0.000 2.362 132 L HA 0.657 5.008 4.340 0.018 0.000 0.275 132 L C -0.480 176.348 176.870 -0.070 0.000 0.998 132 L CA -0.624 54.178 54.840 -0.063 0.000 0.820 132 L CB 1.739 43.767 42.059 -0.052 0.000 1.270 132 L HN 0.870 nan 8.230 nan 0.000 0.415 133 N N 3.377 121.998 118.700 -0.132 0.000 2.475 133 N HA 0.446 5.196 4.740 0.018 0.000 0.267 133 N C 0.929 176.386 175.510 -0.089 0.000 1.169 133 N CA 1.403 54.425 53.050 -0.046 0.000 0.947 133 N CB 0.743 39.220 38.487 -0.018 0.000 1.061 133 N HN 0.947 nan 8.380 nan 0.000 0.466 134 G N 1.321 110.098 108.800 -0.037 0.000 2.157 134 G HA2 -0.051 3.920 3.960 0.018 0.000 0.248 134 G HA3 -0.051 3.920 3.960 0.018 0.000 0.248 134 G C 0.288 175.151 174.900 -0.061 0.000 0.979 134 G CA 0.055 45.123 45.100 -0.054 0.000 0.650 134 G HN 1.067 nan 8.290 nan 0.000 0.529 135 G N -0.802 107.969 108.800 -0.048 0.000 2.506 135 G HA2 0.642 4.612 3.960 0.018 0.000 0.292 135 G HA3 0.642 4.612 3.960 0.018 0.000 0.292 135 G C -1.196 173.697 174.900 -0.011 0.000 1.425 135 G CA 0.465 45.544 45.100 -0.035 0.000 0.788 135 G HN 0.816 nan 8.290 nan 0.000 0.490 136 D N -1.103 119.292 120.400 -0.009 0.000 2.387 136 D HA 0.674 5.324 4.640 0.018 0.000 0.255 136 D C 0.327 176.649 176.300 0.037 0.000 1.081 136 D CA -0.073 53.927 54.000 0.000 0.000 0.994 136 D CB 1.526 42.307 40.800 -0.031 0.000 1.127 136 D HN 0.687 nan 8.370 nan 0.000 0.513 137 T N -2.923 111.663 114.554 0.055 0.000 2.930 137 T HA 0.558 4.918 4.350 0.018 0.000 0.290 137 T C 0.096 174.881 174.700 0.141 0.000 1.052 137 T CA -0.872 61.322 62.100 0.156 0.000 1.017 137 T CB 0.505 69.459 68.868 0.143 0.000 1.137 137 T HN 0.214 nan 8.240 nan 0.000 0.511 138 F N 1.177 121.206 119.950 0.132 0.000 2.535 138 F HA 0.408 4.946 4.527 0.018 0.000 0.332 138 F C 1.432 177.324 175.800 0.152 0.000 1.208 138 F CA 0.085 58.152 58.000 0.112 0.000 1.330 138 F CB 0.456 39.514 39.000 0.096 0.000 1.167 138 F HN 0.563 nan 8.300 nan 0.000 0.597 139 T N 3.420 118.133 114.554 0.265 0.000 2.815 139 T HA 0.481 4.841 4.350 0.018 0.000 0.289 139 T C -0.170 174.630 174.700 0.167 0.000 1.000 139 T CA -0.482 61.734 62.100 0.192 0.000 0.958 139 T CB 0.511 69.432 68.868 0.087 0.000 0.944 139 T HN 0.250 nan 8.240 nan 0.000 0.442 140 I N 4.458 125.131 120.570 0.171 0.000 2.352 140 I HA 0.230 4.411 4.170 0.018 0.000 0.290 140 I C 0.990 177.135 176.117 0.048 0.000 1.036 140 I CA -0.526 60.816 61.300 0.070 0.000 1.336 140 I CB 0.876 38.909 38.000 0.054 0.000 1.407 140 I HN 0.458 nan 8.210 nan 0.000 0.497 141 K N 3.855 124.259 120.400 0.007 0.000 2.878 141 K HA 0.154 4.485 4.320 0.018 0.000 0.204 141 K C -0.049 176.540 176.600 -0.018 0.000 1.093 141 K CA 0.191 56.478 56.287 0.001 0.000 1.250 141 K CB -0.359 32.138 32.500 -0.006 0.000 1.692 141 K HN 0.485 nan 8.250 nan 0.000 0.470 142 D N 0.928 121.303 120.400 -0.042 0.000 2.304 142 D HA 0.232 4.883 4.640 0.018 0.000 0.250 142 D C -1.197 175.047 176.300 -0.094 0.000 1.107 142 D CA -0.187 53.781 54.000 -0.053 0.000 0.885 142 D CB 0.920 41.688 40.800 -0.053 0.000 1.192 142 D HN -0.156 nan 8.370 nan 0.000 0.436 143 V N 4.307 124.171 119.914 -0.084 0.000 2.444 143 V HA 0.400 4.530 4.120 0.018 0.000 0.294 143 V C 0.015 176.053 176.094 -0.094 0.000 1.022 143 V CA -0.809 61.413 62.300 -0.132 0.000 0.850 143 V CB 1.588 33.343 31.823 -0.114 0.000 0.992 143 V HN 0.498 nan 8.190 nan 0.000 0.426 144 K N 2.892 123.223 120.400 -0.116 0.000 2.281 144 K HA 0.876 5.206 4.320 0.018 0.000 0.242 144 K C -1.389 175.185 176.600 -0.043 0.000 0.971 144 K CA -0.819 55.433 56.287 -0.057 0.000 0.834 144 K CB 2.705 35.174 32.500 -0.051 0.000 1.181 144 K HN 0.429 nan 8.250 nan 0.000 0.435 145 V N 2.597 122.531 119.914 0.034 0.000 2.680 145 V HA 0.507 4.637 4.120 0.018 0.000 0.309 145 V C -0.506 175.673 176.094 0.143 0.000 1.052 145 V CA -0.839 61.516 62.300 0.091 0.000 0.908 145 V CB 1.736 33.649 31.823 0.151 0.000 1.001 145 V HN 0.721 nan 8.190 nan 0.000 0.431 146 M N 5.477 125.096 119.600 0.032 0.000 2.591 146 M HA 0.529 5.019 4.480 0.018 0.000 0.306 146 M C -2.830 173.273 176.300 -0.327 0.000 1.190 146 M CA -1.803 53.389 55.300 -0.181 0.000 0.889 146 M CB 3.245 35.782 32.600 -0.106 0.000 1.728 146 M HN 0.369 nan 8.290 nan 0.000 0.458 147 P HA 0.123 nan 4.420 nan 0.000 0.274 147 P C -0.424 176.791 177.300 -0.142 0.000 1.237 147 P CA 0.032 62.864 63.100 -0.446 0.000 0.793 147 P CB 1.107 32.510 31.700 -0.495 0.000 0.977 148 E N 0.638 120.820 120.200 -0.031 0.000 1.998 148 E HA -0.155 4.206 4.350 0.018 0.000 0.196 148 E C 2.041 178.635 176.600 -0.010 0.000 1.003 148 E CA 1.608 58.004 56.400 -0.007 0.000 0.829 148 E CB -0.567 29.145 29.700 0.019 0.000 0.777 148 E HN 0.436 nan 8.360 nan 0.000 0.460 149 S N 0.338 116.041 115.700 0.005 0.000 2.368 149 S HA -0.127 4.353 4.470 0.018 0.000 0.225 149 S C 2.086 176.677 174.600 -0.015 0.000 1.030 149 S CA 0.848 59.044 58.200 -0.006 0.000 0.999 149 S CB -0.338 62.861 63.200 -0.001 0.000 0.844 149 S HN 0.198 nan 8.310 nan 0.000 0.459 150 I N 2.134 122.698 120.570 -0.010 0.000 2.248 150 I HA -0.153 4.028 4.170 0.018 0.000 0.248 150 I C -0.917 175.194 176.117 -0.010 0.000 1.107 150 I CA 1.228 62.521 61.300 -0.012 0.000 1.373 150 I CB -1.385 36.617 38.000 0.002 0.000 1.055 150 I HN 0.322 nan 8.210 nan 0.000 0.418 151 P HA -0.129 nan 4.420 nan 0.000 0.220 151 P C 1.400 178.709 177.300 0.015 0.000 1.148 151 P CA 1.431 64.516 63.100 -0.025 0.000 0.803 151 P CB -0.015 31.651 31.700 -0.058 0.000 0.782 152 A N -0.332 122.487 122.820 -0.002 0.000 2.125 152 A HA 0.010 4.341 4.320 0.018 0.000 0.219 152 A C 2.045 179.622 177.584 -0.012 0.000 1.156 152 A CA 1.685 53.720 52.037 -0.004 0.000 0.671 152 A CB -1.396 17.593 19.000 -0.018 0.000 0.794 152 A HN 0.315 nan 8.150 nan 0.000 0.459 153 G N -3.010 105.783 108.800 -0.013 0.000 3.393 153 G HA2 0.206 4.177 3.960 0.018 0.000 0.255 153 G HA3 0.206 4.177 3.960 0.018 0.000 0.255 153 G C 0.901 175.774 174.900 -0.044 0.000 1.097 153 G CA 0.375 45.439 45.100 -0.059 0.000 0.780 153 G HN 0.406 nan 8.290 nan 0.000 0.540 154 Y N 1.477 121.709 120.300 -0.113 0.000 2.181 154 Y HA -0.119 4.442 4.550 0.018 0.000 0.288 154 Y C 2.450 178.275 175.900 -0.126 0.000 1.146 154 Y CA 1.976 60.009 58.100 -0.111 0.000 1.164 154 Y CB 0.068 38.473 38.460 -0.092 0.000 0.982 154 Y HN 0.362 nan 8.280 nan 0.000 0.515 155 E N -0.896 119.189 120.200 -0.192 0.000 2.097 155 E HA -0.219 4.142 4.350 0.018 0.000 0.196 155 E C 2.228 178.627 176.600 -0.335 0.000 1.000 155 E CA 1.820 58.057 56.400 -0.271 0.000 0.804 155 E CB -0.264 29.361 29.700 -0.126 0.000 0.740 155 E HN 0.337 nan 8.360 nan 0.000 0.454 156 V N 1.107 120.815 119.914 -0.343 0.000 2.323 156 V HA -0.227 3.904 4.120 0.018 0.000 0.244 156 V C 2.299 178.120 176.094 -0.456 0.000 1.041 156 V CA 1.285 63.290 62.300 -0.492 0.000 1.025 156 V CB -0.388 30.991 31.823 -0.740 0.000 0.656 156 V HN 0.254 nan 8.190 nan 0.000 0.451 157 L N -0.392 120.603 121.223 -0.380 0.000 2.043 157 L HA -0.305 4.046 4.340 0.018 0.000 0.212 157 L C 2.710 179.383 176.870 -0.329 0.000 1.075 157 L CA 1.791 56.448 54.840 -0.304 0.000 0.752 157 L CB -0.679 41.278 42.059 -0.170 0.000 0.891 157 L HN 0.387 nan 8.230 nan 0.000 0.432 158 Q N -0.039 119.470 119.800 -0.485 0.000 2.217 158 Q HA -0.250 4.101 4.340 0.018 0.000 0.209 158 Q C 1.505 177.351 176.000 -0.256 0.000 0.988 158 Q CA 1.920 57.459 55.803 -0.440 0.000 0.878 158 Q CB -0.109 28.286 28.738 -0.572 0.000 0.909 158 Q HN 0.677 nan 8.270 nan 0.000 0.424 159 E N -0.534 119.523 120.200 -0.239 0.000 2.463 159 E HA 0.089 4.449 4.350 0.018 0.000 0.193 159 E C -0.244 176.275 176.600 -0.135 0.000 1.041 159 E CA -0.211 56.097 56.400 -0.153 0.000 0.879 159 E CB 0.362 29.993 29.700 -0.115 0.000 0.997 159 E HN 0.066 nan 8.360 nan 0.000 0.478 160 L N 1.469 122.579 121.223 -0.189 0.000 2.416 160 L HA 0.272 4.622 4.340 0.018 0.000 0.262 160 L C 0.038 176.834 176.870 -0.122 0.000 1.093 160 L CA -0.330 54.390 54.840 -0.201 0.000 0.801 160 L CB 0.973 42.835 42.059 -0.329 0.000 1.191 160 L HN -0.151 nan 8.230 nan 0.000 0.459 161 D N -0.315 120.032 120.400 -0.089 0.000 2.302 161 D HA 0.126 4.776 4.640 0.018 0.000 0.248 161 D C 0.826 177.104 176.300 -0.035 0.000 1.094 161 D CA 0.031 54.008 54.000 -0.038 0.000 0.897 161 D CB 0.931 41.731 40.800 0.000 0.000 1.200 161 D HN 0.504 nan 8.370 nan 0.000 0.429 162 E N 1.356 121.545 120.200 -0.018 0.000 2.267 162 E HA -0.164 4.197 4.350 0.018 0.000 0.197 162 E C 1.452 178.056 176.600 0.007 0.000 0.998 162 E CA 0.693 57.090 56.400 -0.006 0.000 0.830 162 E CB 0.075 29.777 29.700 0.004 0.000 0.751 162 E HN 0.537 nan 8.360 nan 0.000 0.491 163 L N 0.872 122.103 121.223 0.013 0.000 2.492 163 L HA 0.009 4.360 4.340 0.018 0.000 0.223 163 L C 0.527 177.422 176.870 0.042 0.000 1.132 163 L CA -0.046 54.811 54.840 0.028 0.000 0.850 163 L CB -0.032 42.045 42.059 0.030 0.000 0.966 163 L HN -0.051 nan 8.230 nan 0.000 0.454 164 D N -0.179 120.238 120.400 0.029 0.000 2.358 164 D HA 0.140 4.791 4.640 0.018 0.000 0.244 164 D C -0.034 176.295 176.300 0.048 0.000 1.163 164 D CA 0.288 54.317 54.000 0.049 0.000 0.945 164 D CB 1.495 42.254 40.800 -0.069 0.000 1.152 164 D HN -0.213 nan 8.370 nan 0.000 0.451 165 S N 0.759 116.533 115.700 0.123 0.000 2.707 165 S HA 0.415 4.895 4.470 0.018 0.000 0.303 165 S C -1.292 173.419 174.600 0.186 0.000 1.132 165 S CA -0.778 57.505 58.200 0.138 0.000 1.046 165 S CB 0.347 63.652 63.200 0.174 0.000 1.004 165 S HN 0.287 nan 8.310 nan 0.000 0.483 166 L N 6.071 127.348 121.223 0.090 0.000 2.275 166 L HA 0.581 4.932 4.340 0.018 0.000 0.288 166 L C -0.781 176.112 176.870 0.038 0.000 1.046 166 L CA -0.376 54.510 54.840 0.076 0.000 0.805 166 L CB 1.140 43.176 42.059 -0.038 0.000 1.193 166 L HN 0.679 nan 8.230 nan 0.000 0.426 167 L N 7.322 128.547 121.223 0.003 0.000 2.270 167 L HA 0.402 4.753 4.340 0.018 0.000 0.286 167 L C -0.645 176.101 176.870 -0.208 0.000 1.059 167 L CA -0.266 54.453 54.840 -0.201 0.000 0.839 167 L CB 0.590 42.336 42.059 -0.522 0.000 1.221 167 L HN 0.648 nan 8.230 nan 0.000 0.431 168 I N 6.169 126.622 120.570 -0.195 0.000 2.301 168 I HA 0.271 4.452 4.170 0.018 0.000 0.292 168 I C 0.032 176.023 176.117 -0.211 0.000 1.046 168 I CA -0.222 60.977 61.300 -0.169 0.000 1.282 168 I CB 1.109 39.041 38.000 -0.114 0.000 1.409 168 I HN 0.425 nan 8.210 nan 0.000 0.484 169 I N 5.702 126.151 120.570 -0.202 0.000 2.328 169 I HA 0.218 4.398 4.170 0.018 0.000 0.287 169 I C -0.472 175.568 176.117 -0.128 0.000 1.012 169 I CA -0.247 60.936 61.300 -0.194 0.000 1.195 169 I CB 1.147 39.028 38.000 -0.199 0.000 1.350 169 I HN 0.482 nan 8.210 nan 0.000 0.464 170 D N 7.380 127.721 120.400 -0.100 0.000 2.464 170 D HA 0.280 4.931 4.640 0.018 0.000 0.243 170 D C -1.182 175.089 176.300 -0.049 0.000 1.104 170 D CA -0.485 53.475 54.000 -0.066 0.000 0.883 170 D CB 1.281 42.051 40.800 -0.050 0.000 1.050 170 D HN 0.216 nan 8.370 nan 0.000 0.524 171 L N 3.980 125.174 121.223 -0.049 0.000 2.257 171 L HA 0.736 5.086 4.340 0.018 0.000 0.290 171 L C 0.371 177.222 176.870 -0.032 0.000 1.044 171 L CA -0.035 54.783 54.840 -0.037 0.000 0.810 171 L CB 1.160 43.195 42.059 -0.039 0.000 1.193 171 L HN 0.361 nan 8.230 nan 0.000 0.425 172 G N 2.553 111.337 108.800 -0.025 0.000 2.795 172 G HA2 0.450 4.420 3.960 0.018 0.000 0.267 172 G HA3 0.450 4.420 3.960 0.018 0.000 0.267 172 G C 0.646 175.529 174.900 -0.028 0.000 1.362 172 G CA -0.227 44.856 45.100 -0.028 0.000 1.048 172 G HN 0.784 nan 8.290 nan 0.000 0.547 173 G N -1.167 107.613 108.800 -0.033 0.000 2.418 173 G HA2 -0.012 3.959 3.960 0.018 0.000 0.217 173 G HA3 -0.012 3.959 3.960 0.018 0.000 0.217 173 G C 1.425 176.307 174.900 -0.029 0.000 1.158 173 G CA 2.370 47.449 45.100 -0.035 0.000 0.771 173 G HN 1.189 nan 8.290 nan 0.000 0.545 174 T N -3.018 111.521 114.554 -0.026 0.000 3.058 174 T HA 0.339 4.700 4.350 0.018 0.000 0.278 174 T C 0.628 175.325 174.700 -0.005 0.000 0.974 174 T CA 0.748 62.837 62.100 -0.018 0.000 0.893 174 T CB 0.528 69.382 68.868 -0.023 0.000 1.138 174 T HN 0.516 nan 8.240 nan 0.000 0.529 175 T N 0.267 114.819 114.554 -0.003 0.000 2.883 175 T HA 0.761 5.122 4.350 0.018 0.000 0.296 175 T C -1.631 173.078 174.700 0.015 0.000 1.117 175 T CA -0.950 61.158 62.100 0.013 0.000 1.006 175 T CB 2.133 71.011 68.868 0.017 0.000 1.191 175 T HN 0.204 nan 8.240 nan 0.000 0.508 176 L N 1.286 122.532 121.223 0.038 0.000 2.406 176 L HA 0.707 5.058 4.340 0.018 0.000 0.272 176 L C -1.798 175.114 176.870 0.070 0.000 0.980 176 L CA -0.310 54.550 54.840 0.035 0.000 0.831 176 L CB 1.664 43.743 42.059 0.034 0.000 1.253 176 L HN 0.717 nan 8.230 nan 0.000 0.406 177 D N 6.091 126.512 120.400 0.036 0.000 2.408 177 D HA 0.566 5.217 4.640 0.018 0.000 0.243 177 D C -0.676 175.622 176.300 -0.002 0.000 1.075 177 D CA 0.227 54.259 54.000 0.054 0.000 0.832 177 D CB 2.133 42.955 40.800 0.037 0.000 1.162 177 D HN 0.465 nan 8.370 nan 0.000 0.515 178 I N 1.385 121.970 120.570 0.025 0.000 2.545 178 I HA 0.390 4.571 4.170 0.018 0.000 0.292 178 I C -0.319 175.758 176.117 -0.066 0.000 1.040 178 I CA -0.636 60.568 61.300 -0.161 0.000 1.068 178 I CB 1.970 39.720 38.000 -0.416 0.000 1.251 178 I HN 0.273 nan 8.210 nan 0.000 0.424 179 S N 4.274 119.880 115.700 -0.156 0.000 2.533 179 S HA 0.432 4.913 4.470 0.018 0.000 0.271 179 S C -1.145 173.440 174.600 -0.024 0.000 1.143 179 S CA -0.891 57.312 58.200 0.003 0.000 0.891 179 S CB 2.006 65.200 63.200 -0.010 0.000 1.105 179 S HN 0.662 nan 8.310 nan 0.000 0.468 180 Q N 2.078 121.962 119.800 0.141 0.000 2.347 180 Q HA 0.639 4.990 4.340 0.018 0.000 0.262 180 Q C -1.581 174.465 176.000 0.076 0.000 0.980 180 Q CA -0.630 55.254 55.803 0.134 0.000 0.867 180 Q CB 1.120 30.045 28.738 0.310 0.000 1.242 180 Q HN 0.695 nan 8.270 nan 0.000 0.453 181 V N 4.718 124.658 119.914 0.042 0.000 2.495 181 V HA 0.393 4.524 4.120 0.018 0.000 0.298 181 V C 0.023 176.134 176.094 0.028 0.000 1.031 181 V CA -1.040 61.275 62.300 0.025 0.000 0.871 181 V CB 1.673 33.499 31.823 0.005 0.000 0.988 181 V HN 0.886 nan 8.190 nan 0.000 0.432 182 M N 2.673 122.292 119.600 0.032 0.000 2.248 182 M HA 0.252 4.743 4.480 0.018 0.000 0.337 182 M C 1.081 177.380 176.300 -0.002 0.000 1.121 182 M CA 0.178 55.493 55.300 0.025 0.000 1.155 182 M CB 0.229 32.849 32.600 0.033 0.000 1.514 182 M HN 0.863 nan 8.290 nan 0.000 0.452 183 G N 1.985 110.769 108.800 -0.027 0.000 2.368 183 G HA2 0.008 3.979 3.960 0.018 0.000 0.233 183 G HA3 0.008 3.979 3.960 0.018 0.000 0.233 183 G C 0.453 175.327 174.900 -0.042 0.000 1.267 183 G CA -0.234 44.825 45.100 -0.068 0.000 0.873 183 G HN 0.881 nan 8.290 nan 0.000 0.539 184 K N -0.152 120.207 120.400 -0.068 0.000 3.341 184 K HA -0.190 4.141 4.320 0.018 0.000 0.305 184 K C 0.831 177.470 176.600 0.066 0.000 1.270 184 K CA 0.674 56.943 56.287 -0.030 0.000 0.897 184 K CB -1.412 31.076 32.500 -0.019 0.000 1.264 184 K HN 0.671 nan 8.250 nan 0.000 0.468 185 L N 0.163 121.422 121.223 0.060 0.000 3.713 185 L HA -0.253 4.098 4.340 0.018 0.000 0.499 185 L C 0.787 177.700 176.870 0.071 0.000 1.281 185 L CA 0.801 55.695 54.840 0.089 0.000 0.796 185 L CB -0.976 41.181 42.059 0.163 0.000 1.535 185 L HN 0.512 nan 8.230 nan 0.000 0.851 186 S N -1.449 114.281 115.700 0.050 0.000 2.577 186 S HA 0.571 5.052 4.470 0.018 0.000 0.219 186 S C 0.697 175.329 174.600 0.052 0.000 0.962 186 S CA 0.283 58.511 58.200 0.047 0.000 0.921 186 S CB 1.225 64.445 63.200 0.033 0.000 0.789 186 S HN 1.091 nan 8.310 nan 0.000 0.497 187 G N 0.256 109.091 108.800 0.059 0.000 2.328 187 G HA2 0.434 4.405 3.960 0.018 0.000 0.299 187 G HA3 0.434 4.405 3.960 0.018 0.000 0.299 187 G C -2.219 172.716 174.900 0.059 0.000 1.435 187 G CA -0.953 44.188 45.100 0.068 0.000 0.865 187 G HN 0.163 nan 8.290 nan 0.000 0.601 188 I N 0.795 121.398 120.570 0.056 0.000 2.465 188 I HA 0.504 4.685 4.170 0.018 0.000 0.291 188 I C 1.209 177.326 176.117 0.000 0.000 1.014 188 I CA -0.228 61.072 61.300 -0.001 0.000 1.093 188 I CB 2.191 40.130 38.000 -0.103 0.000 1.267 188 I HN 0.690 nan 8.210 nan 0.000 0.431 189 S N 3.854 119.561 115.700 0.012 0.000 2.499 189 S HA 0.327 4.808 4.470 0.018 0.000 0.225 189 S C 0.520 175.123 174.600 0.004 0.000 1.050 189 S CA -0.038 58.177 58.200 0.026 0.000 0.928 189 S CB 0.332 63.569 63.200 0.062 0.000 0.803 189 S HN 0.566 nan 8.310 nan 0.000 0.506 190 K N -0.344 120.069 120.400 0.022 0.000 2.572 190 K HA 0.583 4.914 4.320 0.018 0.000 0.263 190 K C -2.455 174.217 176.600 0.120 0.000 0.932 190 K CA -0.686 55.604 56.287 0.006 0.000 0.838 190 K CB 1.578 34.012 32.500 -0.111 0.000 1.366 190 K HN 0.117 nan 8.250 nan 0.000 0.425 191 I N 3.001 123.608 120.570 0.063 0.000 2.689 191 I HA 0.508 4.688 4.170 0.018 0.000 0.299 191 I C -1.551 174.739 176.117 0.287 0.000 1.059 191 I CA -0.498 60.885 61.300 0.139 0.000 1.055 191 I CB 1.911 39.870 38.000 -0.069 0.000 1.243 191 I HN 0.627 nan 8.210 nan 0.000 0.425 192 Y N 3.477 123.926 120.300 0.248 0.000 2.399 192 Y HA 0.681 5.242 4.550 0.018 0.000 0.327 192 Y C -0.510 175.473 175.900 0.139 0.000 1.111 192 Y CA -0.671 57.562 58.100 0.223 0.000 1.047 192 Y CB 2.004 40.710 38.460 0.411 0.000 1.259 192 Y HN 0.607 nan 8.280 nan 0.000 0.434 193 G N 3.821 112.610 108.800 -0.018 0.000 2.617 193 G HA2 0.432 4.403 3.960 0.018 0.000 0.306 193 G HA3 0.432 4.403 3.960 0.018 0.000 0.306 193 G C -2.240 172.702 174.900 0.070 0.000 1.360 193 G CA -0.554 44.610 45.100 0.106 0.000 0.983 193 G HN 0.470 nan 8.290 nan 0.000 0.496 194 D N 0.983 121.499 120.400 0.194 0.000 2.549 194 D HA 0.303 4.954 4.640 0.018 0.000 0.251 194 D C 1.173 177.527 176.300 0.090 0.000 1.153 194 D CA -0.519 53.583 54.000 0.169 0.000 0.861 194 D CB 1.909 42.865 40.800 0.261 0.000 1.207 194 D HN 0.260 nan 8.370 nan 0.000 0.543 195 S N 1.162 116.896 115.700 0.057 0.000 2.593 195 S HA -0.018 4.463 4.470 0.018 0.000 0.217 195 S C 1.087 175.706 174.600 0.030 0.000 0.966 195 S CA 0.134 58.356 58.200 0.038 0.000 0.914 195 S CB -0.160 63.057 63.200 0.029 0.000 0.776 195 S HN 0.293 nan 8.310 nan 0.000 0.523 196 S N 0.370 116.093 115.700 0.038 0.000 2.663 196 S HA 0.464 4.945 4.470 0.018 0.000 0.243 196 S C -0.165 174.450 174.600 0.026 0.000 1.009 196 S CA -0.658 57.559 58.200 0.028 0.000 0.988 196 S CB -0.131 63.087 63.200 0.029 0.000 0.896 196 S HN 0.471 nan 8.310 nan 0.000 0.502 197 L N 1.589 122.831 121.223 0.030 0.000 2.372 197 L HA 0.788 5.138 4.340 0.018 0.000 0.274 197 L C -0.100 176.775 176.870 0.009 0.000 0.988 197 L CA -0.194 54.658 54.840 0.021 0.000 0.833 197 L CB 1.420 43.497 42.059 0.030 0.000 1.236 197 L HN 0.479 nan 8.230 nan 0.000 0.410 198 G N 2.002 110.801 108.800 -0.002 0.000 2.548 198 G HA2 0.315 4.285 3.960 0.018 0.000 0.301 198 G HA3 0.315 4.285 3.960 0.018 0.000 0.301 198 G C 0.210 175.101 174.900 -0.015 0.000 1.349 198 G CA -0.412 44.682 45.100 -0.010 0.000 0.792 198 G HN 0.202 nan 8.290 nan 0.000 0.481 199 V N 1.133 121.035 119.914 -0.020 0.000 2.568 199 V HA -0.187 3.944 4.120 0.018 0.000 0.253 199 V C 3.166 179.248 176.094 -0.021 0.000 1.072 199 V CA 2.841 65.128 62.300 -0.021 0.000 1.084 199 V CB -0.576 31.231 31.823 -0.026 0.000 0.676 199 V HN 0.955 nan 8.190 nan 0.000 0.469 200 S N 0.351 116.038 115.700 -0.023 0.000 2.420 200 S HA -0.257 4.224 4.470 0.018 0.000 0.237 200 S C 1.971 176.561 174.600 -0.016 0.000 1.023 200 S CA 1.871 60.057 58.200 -0.023 0.000 0.991 200 S CB -0.755 62.430 63.200 -0.025 0.000 0.792 200 S HN 0.608 nan 8.310 nan 0.000 0.488 201 L N 0.993 122.209 121.223 -0.012 0.000 2.042 201 L HA -0.070 4.280 4.340 0.018 0.000 0.210 201 L C 2.333 179.198 176.870 -0.007 0.000 1.076 201 L CA 1.510 56.346 54.840 -0.008 0.000 0.749 201 L CB -0.263 41.793 42.059 -0.006 0.000 0.893 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 V N -1.059 118.849 119.914 -0.009 0.000 2.446 202 V HA -0.189 3.942 4.120 0.018 0.000 0.244 202 V C 2.478 178.569 176.094 -0.006 0.000 1.039 202 V CA 1.928 64.224 62.300 -0.006 0.000 1.045 202 V CB -0.403 31.415 31.823 -0.008 0.000 0.681 202 V HN 0.456 nan 8.190 nan 0.000 0.459 203 T N 0.872 115.419 114.554 -0.011 0.000 2.746 203 T HA -0.185 4.175 4.350 0.018 0.000 0.267 203 T C 2.134 176.828 174.700 -0.011 0.000 1.039 203 T CA 2.018 64.111 62.100 -0.012 0.000 1.142 203 T CB -0.320 68.533 68.868 -0.025 0.000 0.866 203 T HN 0.712 nan 8.240 nan 0.000 0.444 204 S N 1.833 117.526 115.700 -0.012 0.000 2.402 204 S HA 0.070 4.550 4.470 0.018 0.000 0.229 204 S C 2.414 177.012 174.600 -0.004 0.000 1.021 204 S CA 0.827 59.020 58.200 -0.010 0.000 0.974 204 S CB -0.551 62.642 63.200 -0.011 0.000 0.800 204 S HN 0.492 nan 8.310 nan 0.000 0.484 205 A N 1.353 124.172 122.820 -0.002 0.000 1.969 205 A HA 0.108 4.439 4.320 0.018 0.000 0.218 205 A C 2.358 179.946 177.584 0.006 0.000 1.169 205 A CA 1.497 53.535 52.037 0.002 0.000 0.635 205 A CB -0.911 18.090 19.000 0.003 0.000 0.810 205 A HN 0.439 nan 8.150 nan 0.000 0.445 206 V N -0.096 119.822 119.914 0.007 0.000 2.323 206 V HA -0.213 3.917 4.120 0.018 0.000 0.244 206 V C 2.397 178.499 176.094 0.013 0.000 1.041 206 V CA 2.192 64.500 62.300 0.014 0.000 1.025 206 V CB -0.604 31.230 31.823 0.020 0.000 0.656 206 V HN 0.529 nan 8.190 nan 0.000 0.451 207 K N -0.028 120.376 120.400 0.007 0.000 2.063 207 K HA -0.214 4.116 4.320 0.018 0.000 0.208 207 K C 1.873 178.475 176.600 0.005 0.000 1.048 207 K CA 1.839 58.129 56.287 0.005 0.000 0.928 207 K CB -0.291 32.206 32.500 -0.005 0.000 0.713 207 K HN 0.446 nan 8.250 nan 0.000 0.442 208 D N 0.383 120.785 120.400 0.003 0.000 2.144 208 D HA -0.099 4.552 4.640 0.018 0.000 0.200 208 D C 1.710 178.014 176.300 0.006 0.000 0.978 208 D CA 1.132 55.134 54.000 0.003 0.000 0.833 208 D CB -0.076 40.726 40.800 0.002 0.000 0.961 208 D HN 0.217 nan 8.370 nan 0.000 0.470 209 A N -0.026 122.799 122.820 0.008 0.000 2.119 209 A HA 0.030 4.360 4.320 0.018 0.000 0.217 209 A C 2.093 179.684 177.584 0.011 0.000 1.153 209 A CA 0.523 52.566 52.037 0.010 0.000 0.692 209 A CB -0.242 18.765 19.000 0.012 0.000 0.799 209 A HN 0.201 nan 8.150 nan 0.000 0.458 210 L N -1.430 119.800 121.223 0.013 0.000 2.664 210 L HA 0.087 4.438 4.340 0.018 0.000 0.233 210 L C 0.632 177.508 176.870 0.010 0.000 1.113 210 L CA 0.496 55.344 54.840 0.013 0.000 0.896 210 L CB 0.237 42.307 42.059 0.019 0.000 1.163 210 L HN 0.317 nan 8.230 nan 0.000 0.497 211 S N 0.278 115.983 115.700 0.008 0.000 3.586 211 S HA -0.150 4.331 4.470 0.018 0.000 0.309 211 S C 0.283 174.887 174.600 0.006 0.000 1.195 211 S CA 0.026 58.229 58.200 0.006 0.000 0.895 211 S CB -1.742 61.462 63.200 0.005 0.000 0.983 211 S HN 0.115 nan 8.310 nan 0.000 0.563 212 L N 1.632 122.860 121.223 0.008 0.000 2.514 212 L HA 0.494 4.844 4.340 0.018 0.000 0.280 212 L C 1.145 178.017 176.870 0.004 0.000 1.223 212 L CA 1.143 55.988 54.840 0.008 0.000 0.864 212 L CB -0.473 41.593 42.059 0.011 0.000 1.118 212 L HN 0.501 nan 8.230 nan 0.000 0.494 213 A N 4.425 127.248 122.820 0.004 0.000 2.409 213 A HA 0.174 4.505 4.320 0.018 0.000 0.246 213 A C 1.279 178.860 177.584 -0.005 0.000 1.099 213 A CA 0.016 52.054 52.037 0.001 0.000 0.789 213 A CB 0.090 19.092 19.000 0.004 0.000 1.053 213 A HN 0.792 nan 8.150 nan 0.000 0.503 214 R N -0.387 120.108 120.500 -0.008 0.000 2.307 214 R HA -0.009 4.342 4.340 0.018 0.000 0.199 214 R C 0.609 176.896 176.300 -0.022 0.000 1.000 214 R CA 0.817 56.907 56.100 -0.016 0.000 1.023 214 R CB -0.736 29.555 30.300 -0.015 0.000 0.908 214 R HN 0.906 nan 8.270 nan 0.000 0.473 215 T N -0.647 113.899 114.554 -0.013 0.000 2.906 215 T HA -0.044 4.316 4.350 0.018 0.000 0.320 215 T C 1.005 175.687 174.700 -0.030 0.000 1.088 215 T CA -0.264 61.828 62.100 -0.012 0.000 1.120 215 T CB 1.128 70.000 68.868 0.007 0.000 1.000 215 T HN -0.010 nan 8.240 nan 0.000 0.550 216 K N 1.708 122.082 120.400 -0.043 0.000 2.362 216 K HA 0.055 4.386 4.320 0.018 0.000 0.200 216 K C 2.235 178.788 176.600 -0.079 0.000 1.046 216 K CA 1.485 57.703 56.287 -0.115 0.000 0.952 216 K CB -0.894 31.538 32.500 -0.113 0.000 0.753 216 K HN 0.812 nan 8.250 nan 0.000 0.466 217 G N -0.202 108.625 108.800 0.045 0.000 2.422 217 G HA2 -0.260 3.711 3.960 0.018 0.000 0.218 217 G HA3 -0.260 3.711 3.960 0.018 0.000 0.218 217 G C 1.516 176.479 174.900 0.105 0.000 1.146 217 G CA 0.953 46.135 45.100 0.137 0.000 0.769 217 G HN 0.497 nan 8.290 nan 0.000 0.547 218 S N 0.253 115.975 115.700 0.037 0.000 2.436 218 S HA 0.012 4.493 4.470 0.018 0.000 0.228 218 S C 2.360 176.966 174.600 0.009 0.000 1.014 218 S CA 1.355 59.573 58.200 0.030 0.000 0.950 218 S CB -0.124 63.082 63.200 0.010 0.000 0.784 218 S HN 0.191 nan 8.310 nan 0.000 0.504 219 S N 0.950 116.613 115.700 -0.062 0.000 2.383 219 S HA 0.015 4.495 4.470 0.018 0.000 0.227 219 S C 1.480 176.019 174.600 -0.101 0.000 1.026 219 S CA 1.128 59.248 58.200 -0.135 0.000 0.981 219 S CB -0.524 62.512 63.200 -0.274 0.000 0.818 219 S HN 0.614 nan 8.310 nan 0.000 0.472 220 Y N 1.423 121.735 120.300 0.020 0.000 2.242 220 Y HA 0.071 4.633 4.550 0.020 0.000 0.291 220 Y C 2.159 178.090 175.900 0.051 0.000 1.137 220 Y CA 0.097 58.215 58.100 0.030 0.000 1.181 220 Y CB -0.604 37.874 38.460 0.031 0.000 0.989 220 Y HN 0.176 nan 8.280 nan 0.000 0.527 221 L N -0.742 120.605 121.223 0.206 0.000 2.017 221 L HA -0.235 4.115 4.340 0.018 0.000 0.208 221 L C 2.428 179.377 176.870 0.132 0.000 1.073 221 L CA 1.619 56.552 54.840 0.156 0.000 0.745 221 L CB -0.582 41.541 42.059 0.106 0.000 0.894 221 L HN 0.267 nan 8.230 nan 0.000 0.432 222 A N -0.377 122.495 122.820 0.086 0.000 1.902 222 A HA -0.249 4.082 4.320 0.018 0.000 0.217 222 A C 1.810 179.432 177.584 0.064 0.000 1.181 222 A CA 1.917 53.991 52.037 0.060 0.000 0.623 222 A CB -0.605 18.409 19.000 0.023 0.000 0.818 222 A HN 0.477 nan 8.150 nan 0.000 0.443 223 D N 0.334 120.776 120.400 0.070 0.000 2.123 223 D HA -0.131 4.520 4.640 0.018 0.000 0.196 223 D C 1.384 177.724 176.300 0.068 0.000 0.992 223 D CA 1.424 55.461 54.000 0.062 0.000 0.833 223 D CB -0.387 40.471 40.800 0.096 0.000 0.954 223 D HN 0.390 nan 8.370 nan 0.000 0.455 224 D N 0.220 120.701 120.400 0.136 0.000 2.117 224 D HA -0.067 4.583 4.640 0.018 0.000 0.197 224 D C 2.333 178.741 176.300 0.180 0.000 0.987 224 D CA 0.347 54.456 54.000 0.181 0.000 0.829 224 D CB -0.190 40.807 40.800 0.328 0.000 0.961 224 D HN 0.268 nan 8.370 nan 0.000 0.460 225 I N 0.804 121.488 120.570 0.189 0.000 2.286 225 I HA -0.235 3.945 4.170 0.018 0.000 0.248 225 I C 2.389 178.556 176.117 0.082 0.000 1.115 225 I CA 0.718 62.121 61.300 0.173 0.000 1.392 225 I CB -0.100 37.980 38.000 0.134 0.000 1.065 225 I HN -0.023 nan 8.210 nan 0.000 0.418 226 I N 0.509 121.100 120.570 0.035 0.000 2.202 226 I HA -0.277 3.903 4.170 0.018 0.000 0.242 226 I C 2.489 178.566 176.117 -0.065 0.000 1.091 226 I CA 1.527 62.823 61.300 -0.007 0.000 1.368 226 I CB -0.252 37.742 38.000 -0.011 0.000 1.058 226 I HN 0.120 nan 8.210 nan 0.000 0.410 227 I N 0.274 120.766 120.570 -0.131 0.000 2.194 227 I HA -0.330 3.851 4.170 0.018 0.000 0.246 227 I C 1.762 177.625 176.117 -0.423 0.000 1.093 227 I CA 1.477 62.598 61.300 -0.298 0.000 1.355 227 I CB -0.449 37.288 38.000 -0.439 0.000 1.046 227 I HN 0.346 nan 8.210 nan 0.000 0.413 228 H N 1.123 120.062 119.070 -0.218 0.000 2.507 228 H HA 0.134 4.701 4.556 0.018 0.000 0.294 228 H C 1.670 176.942 175.328 -0.093 0.000 1.064 228 H CA -0.037 55.849 56.048 -0.270 0.000 1.138 228 H CB -0.018 29.301 29.762 -0.738 0.000 1.515 228 H HN 0.459 nan 8.280 nan 0.000 0.547 229 R N 1.214 121.727 120.500 0.021 0.000 2.133 229 R HA -0.158 4.192 4.340 0.018 0.000 0.247 229 R C 1.038 177.366 176.300 0.047 0.000 1.151 229 R CA 1.397 57.522 56.100 0.043 0.000 0.971 229 R CB -0.311 29.997 30.300 0.015 0.000 0.866 229 R HN 0.135 nan 8.270 nan 0.000 0.447 230 K N 0.439 120.857 120.400 0.031 0.000 2.459 230 K HA 0.016 4.346 4.320 0.018 0.000 0.193 230 K C 0.079 176.710 176.600 0.051 0.000 1.030 230 K CA 0.374 56.680 56.287 0.032 0.000 1.026 230 K CB 0.216 32.724 32.500 0.014 0.000 0.809 230 K HN 0.133 nan 8.250 nan 0.000 0.504 231 D N 1.262 121.711 120.400 0.082 0.000 2.485 231 D HA 0.023 4.674 4.640 0.018 0.000 0.229 231 D C 0.264 176.638 176.300 0.122 0.000 1.101 231 D CA -0.103 53.958 54.000 0.102 0.000 0.906 231 D CB 0.226 41.103 40.800 0.129 0.000 1.019 231 D HN 0.004 nan 8.370 nan 0.000 0.516 232 N N 3.546 122.296 118.700 0.082 0.000 2.205 232 N HA -0.232 4.519 4.740 0.018 0.000 0.186 232 N C 1.246 176.796 175.510 0.067 0.000 1.015 232 N CA 0.768 53.861 53.050 0.072 0.000 0.862 232 N CB 0.218 38.731 38.487 0.045 0.000 0.986 232 N HN 0.354 nan 8.380 nan 0.000 0.429 233 N N -0.150 118.589 118.700 0.065 0.000 2.216 233 N HA -0.174 4.577 4.740 0.018 0.000 0.183 233 N C 1.695 177.224 175.510 0.031 0.000 1.017 233 N CA 0.886 53.959 53.050 0.038 0.000 0.861 233 N CB -0.428 38.078 38.487 0.031 0.000 0.986 233 N HN 0.320 nan 8.380 nan 0.000 0.428 234 Y N 0.842 121.114 120.300 -0.047 0.000 2.181 234 Y HA -0.125 4.435 4.550 0.017 0.000 0.288 234 Y C 1.808 177.671 175.900 -0.062 0.000 1.146 234 Y CA 1.586 59.626 58.100 -0.101 0.000 1.164 234 Y CB -0.231 38.119 38.460 -0.183 0.000 0.982 234 Y HN 0.078 nan 8.280 nan 0.000 0.515 235 L N 0.093 121.395 121.223 0.132 0.000 1.994 235 L HA -0.250 4.101 4.340 0.018 0.000 0.208 235 L C 2.483 179.332 176.870 -0.035 0.000 1.071 235 L CA 1.823 56.705 54.840 0.070 0.000 0.745 235 L CB -0.702 41.426 42.059 0.116 0.000 0.892 235 L HN 0.099 nan 8.230 nan 0.000 0.431 236 K N -0.227 120.159 120.400 -0.022 0.000 2.089 236 K HA -0.293 4.037 4.320 0.018 0.000 0.210 236 K C 2.227 178.781 176.600 -0.077 0.000 1.048 236 K CA 1.762 58.028 56.287 -0.036 0.000 0.926 236 K CB -0.172 32.314 32.500 -0.023 0.000 0.714 236 K HN 0.152 nan 8.250 nan 0.000 0.448 237 Q N 0.366 120.088 119.800 -0.129 0.000 2.124 237 Q HA -0.134 4.217 4.340 0.018 0.000 0.202 237 Q C 1.928 177.806 176.000 -0.203 0.000 0.977 237 Q CA 1.538 57.234 55.803 -0.177 0.000 0.850 237 Q CB 0.072 28.657 28.738 -0.254 0.000 0.901 237 Q HN 0.078 nan 8.270 nan 0.000 0.429 238 R N -0.427 119.925 120.500 -0.246 0.000 2.046 238 R HA 0.241 4.592 4.340 0.018 0.000 0.223 238 R C -0.015 176.234 176.300 -0.085 0.000 1.179 238 R CA 0.727 56.711 56.100 -0.194 0.000 0.952 238 R CB 0.018 30.189 30.300 -0.215 0.000 0.843 238 R HN 0.133 nan 8.270 nan 0.000 0.439 239 I N 1.780 122.321 120.570 -0.049 0.000 2.363 239 I HA 0.082 4.263 4.170 0.018 0.000 0.292 239 I C -0.163 175.939 176.117 -0.025 0.000 1.075 239 I CA 0.138 61.426 61.300 -0.019 0.000 1.333 239 I CB 0.639 38.642 38.000 0.005 0.000 1.415 239 I HN 0.265 nan 8.210 nan 0.000 0.502 240 N N 6.645 125.331 118.700 -0.024 0.000 2.807 240 N HA 0.087 4.837 4.740 0.018 0.000 0.259 240 N C -1.148 174.354 175.510 -0.013 0.000 1.149 240 N CA -0.004 53.032 53.050 -0.023 0.000 1.042 240 N CB 0.182 38.654 38.487 -0.025 0.000 1.367 240 N HN 0.582 nan 8.380 nan 0.000 0.516 241 D N 1.653 122.048 120.400 -0.010 0.000 2.141 241 D HA -0.046 4.605 4.640 0.018 0.000 0.146 241 D C 0.389 176.689 176.300 -0.001 0.000 1.035 241 D CA -0.292 53.705 54.000 -0.005 0.000 0.976 241 D CB 0.822 41.621 40.800 -0.002 0.000 3.523 241 D HN 0.265 nan 8.370 nan 0.000 0.515 242 E N 1.807 122.007 120.200 -0.001 0.000 2.153 242 E HA -0.100 4.261 4.350 0.018 0.000 0.194 242 E C 1.287 177.890 176.600 0.005 0.000 0.988 242 E CA 0.810 57.212 56.400 0.003 0.000 0.811 242 E CB 0.173 29.874 29.700 0.002 0.000 0.746 242 E HN 0.485 nan 8.360 nan 0.000 0.466 243 N N 0.690 119.393 118.700 0.004 0.000 2.171 243 N HA -0.085 4.665 4.740 0.018 0.000 0.184 243 N C 1.661 177.176 175.510 0.008 0.000 1.021 243 N CA 0.603 53.657 53.050 0.006 0.000 0.854 243 N CB 0.015 38.505 38.487 0.004 0.000 0.994 243 N HN 0.041 nan 8.380 nan 0.000 0.426 244 K N 1.356 121.760 120.400 0.007 0.000 2.057 244 K HA -0.017 4.314 4.320 0.018 0.000 0.207 244 K C 2.034 178.642 176.600 0.014 0.000 1.049 244 K CA 0.425 56.718 56.287 0.010 0.000 0.931 244 K CB -0.367 32.138 32.500 0.008 0.000 0.714 244 K HN 0.156 nan 8.250 nan 0.000 0.440 245 I N 1.139 121.718 120.570 0.015 0.000 2.127 245 I HA -0.258 3.923 4.170 0.018 0.000 0.241 245 I C 2.186 178.316 176.117 0.022 0.000 1.075 245 I CA 1.322 62.635 61.300 0.022 0.000 1.334 245 I CB -1.391 36.621 38.000 0.021 0.000 1.040 245 I HN 0.035 nan 8.210 nan 0.000 0.405 246 S N 0.914 116.624 115.700 0.017 0.000 2.370 246 S HA -0.140 4.340 4.470 0.018 0.000 0.226 246 S C 2.106 176.715 174.600 0.015 0.000 1.033 246 S CA 1.287 59.496 58.200 0.015 0.000 1.011 246 S CB -0.333 62.874 63.200 0.011 0.000 0.852 246 S HN 0.347 nan 8.310 nan 0.000 0.457 247 I N 1.128 121.707 120.570 0.014 0.000 2.142 247 I HA -0.155 4.026 4.170 0.018 0.000 0.240 247 I C 2.163 178.289 176.117 0.016 0.000 1.078 247 I CA 1.021 62.328 61.300 0.013 0.000 1.343 247 I CB -0.492 37.515 38.000 0.011 0.000 1.046 247 I HN 0.155 nan 8.210 nan 0.000 0.405 248 V N 0.075 120.001 119.914 0.020 0.000 2.407 248 V HA -0.268 3.863 4.120 0.018 0.000 0.248 248 V C 2.447 178.556 176.094 0.025 0.000 1.055 248 V CA 2.288 64.602 62.300 0.024 0.000 1.049 248 V CB -1.119 30.723 31.823 0.031 0.000 0.662 248 V HN 0.455 nan 8.190 nan 0.000 0.455 249 T N 0.912 115.481 114.554 0.026 0.000 2.708 249 T HA -0.222 4.139 4.350 0.018 0.000 0.266 249 T C 1.826 176.537 174.700 0.019 0.000 1.037 249 T CA 1.988 64.103 62.100 0.026 0.000 1.146 249 T CB -0.259 68.625 68.868 0.026 0.000 0.865 249 T HN 0.890 nan 8.240 nan 0.000 0.435 250 E N 1.170 121.379 120.200 0.015 0.000 2.208 250 E HA 0.100 4.460 4.350 0.018 0.000 0.193 250 E C 2.311 178.917 176.600 0.011 0.000 0.988 250 E CA 0.829 57.236 56.400 0.012 0.000 0.828 250 E CB -0.257 29.449 29.700 0.010 0.000 0.763 250 E HN 0.447 nan 8.360 nan 0.000 0.478 251 A N 1.798 124.625 122.820 0.012 0.000 1.898 251 A HA -0.102 4.229 4.320 0.018 0.000 0.216 251 A C 2.277 179.867 177.584 0.009 0.000 1.181 251 A CA 1.499 53.542 52.037 0.010 0.000 0.620 251 A CB -0.569 18.437 19.000 0.011 0.000 0.819 251 A HN 0.400 nan 8.150 nan 0.000 0.442 252 M N 0.071 119.679 119.600 0.012 0.000 2.086 252 M HA -0.211 4.279 4.480 0.018 0.000 0.261 252 M C 1.778 178.082 176.300 0.008 0.000 1.067 252 M CA 2.232 57.539 55.300 0.011 0.000 1.116 252 M CB -0.467 32.143 32.600 0.017 0.000 1.348 252 M HN 0.578 nan 8.290 nan 0.000 0.407 253 N N -0.503 118.202 118.700 0.009 0.000 2.166 253 N HA -0.225 4.525 4.740 0.018 0.000 0.186 253 N C 1.624 177.137 175.510 0.005 0.000 1.019 253 N CA 1.357 54.410 53.050 0.006 0.000 0.856 253 N CB -0.110 38.382 38.487 0.008 0.000 0.993 253 N HN 0.380 nan 8.380 nan 0.000 0.426 254 E N 1.536 121.739 120.200 0.005 0.000 2.072 254 E HA -0.044 4.316 4.350 0.018 0.000 0.191 254 E C 1.848 178.449 176.600 0.003 0.000 0.985 254 E CA 1.270 57.673 56.400 0.004 0.000 0.801 254 E CB -0.233 29.470 29.700 0.005 0.000 0.750 254 E HN 0.304 nan 8.360 nan 0.000 0.452 255 A N 0.583 123.405 122.820 0.002 0.000 1.933 255 A HA -0.106 4.225 4.320 0.018 0.000 0.218 255 A C 2.330 179.913 177.584 -0.002 0.000 1.175 255 A CA 1.400 53.437 52.037 0.000 0.000 0.628 255 A CB -0.747 18.253 19.000 0.000 0.000 0.814 255 A HN 0.357 nan 8.150 nan 0.000 0.444 256 L N -1.047 120.175 121.223 -0.002 0.000 2.093 256 L HA -0.190 4.160 4.340 0.018 0.000 0.208 256 L C 2.874 179.741 176.870 -0.006 0.000 1.085 256 L CA 1.380 56.217 54.840 -0.005 0.000 0.755 256 L CB -0.407 41.649 42.059 -0.005 0.000 0.904 256 L HN 0.370 nan 8.230 nan 0.000 0.435 257 R N 0.128 120.626 120.500 -0.003 0.000 2.073 257 R HA -0.166 4.185 4.340 0.018 0.000 0.234 257 R C 2.285 178.583 176.300 -0.004 0.000 1.134 257 R CA 1.332 57.431 56.100 -0.002 0.000 0.952 257 R CB -0.304 29.997 30.300 0.001 0.000 0.850 257 R HN 0.293 nan 8.270 nan 0.000 0.433 258 K N 0.807 121.205 120.400 -0.003 0.000 2.103 258 K HA -0.126 4.205 4.320 0.018 0.000 0.207 258 K C 2.157 178.752 176.600 -0.009 0.000 1.048 258 K CA 1.022 57.307 56.287 -0.003 0.000 0.930 258 K CB -0.214 32.285 32.500 -0.000 0.000 0.716 258 K HN 0.175 nan 8.250 nan 0.000 0.444 259 L N 1.469 122.686 121.223 -0.011 0.000 1.976 259 L HA -0.256 4.095 4.340 0.018 0.000 0.209 259 L C 2.131 178.985 176.870 -0.026 0.000 1.071 259 L CA 1.735 56.565 54.840 -0.016 0.000 0.746 259 L CB -0.259 41.790 42.059 -0.016 0.000 0.890 259 L HN 0.276 nan 8.230 nan 0.000 0.432 260 E N -0.672 119.513 120.200 -0.025 0.000 2.070 260 E HA -0.351 4.009 4.350 0.018 0.000 0.197 260 E C 2.061 178.632 176.600 -0.048 0.000 1.004 260 E CA 1.770 58.149 56.400 -0.035 0.000 0.805 260 E CB -0.088 29.600 29.700 -0.021 0.000 0.744 260 E HN 0.431 nan 8.360 nan 0.000 0.451 261 Q N 0.913 120.694 119.800 -0.031 0.000 2.050 261 Q HA -0.141 4.209 4.340 0.018 0.000 0.202 261 Q C 1.986 177.960 176.000 -0.042 0.000 0.980 261 Q CA 1.634 57.420 55.803 -0.029 0.000 0.840 261 Q CB 0.032 28.765 28.738 -0.009 0.000 0.898 261 Q HN 0.114 nan 8.270 nan 0.000 0.424 262 R N -0.978 119.502 120.500 -0.034 0.000 2.096 262 R HA -0.085 4.266 4.340 0.018 0.000 0.235 262 R C 2.233 178.494 176.300 -0.065 0.000 1.127 262 R CA 1.381 57.461 56.100 -0.034 0.000 0.968 262 R CB -0.284 30.006 30.300 -0.015 0.000 0.861 262 R HN 0.171 nan 8.270 nan 0.000 0.440 263 V N 1.378 121.243 119.914 -0.081 0.000 2.379 263 V HA -0.191 3.939 4.120 0.018 0.000 0.245 263 V C 2.290 178.279 176.094 -0.174 0.000 1.044 263 V CA 1.493 63.722 62.300 -0.118 0.000 1.036 263 V CB -0.373 31.387 31.823 -0.104 0.000 0.664 263 V HN 0.277 nan 8.190 nan 0.000 0.453 264 L N 0.264 121.368 121.223 -0.198 0.000 2.046 264 L HA -0.156 4.194 4.340 0.018 0.000 0.208 264 L C 2.464 179.196 176.870 -0.230 0.000 1.077 264 L CA 1.411 56.044 54.840 -0.345 0.000 0.747 264 L CB -0.816 41.003 42.059 -0.400 0.000 0.896 264 L HN 0.388 nan 8.230 nan 0.000 0.432 265 N N -0.451 118.178 118.700 -0.119 0.000 2.205 265 N HA -0.146 4.604 4.740 0.018 0.000 0.186 265 N C 1.797 177.265 175.510 -0.069 0.000 1.015 265 N CA 1.768 54.786 53.050 -0.053 0.000 0.862 265 N CB -0.487 37.985 38.487 -0.025 0.000 0.986 265 N HN 0.307 nan 8.380 nan 0.000 0.429 266 T N 1.451 115.921 114.554 -0.141 0.000 2.896 266 T HA 0.114 4.475 4.350 0.018 0.000 0.263 266 T C 2.077 176.699 174.700 -0.131 0.000 1.050 266 T CA 0.301 62.249 62.100 -0.254 0.000 1.140 266 T CB -0.083 68.525 68.868 -0.433 0.000 0.877 266 T HN 0.132 nan 8.240 nan 0.000 0.457 267 L N 1.212 122.357 121.223 -0.130 0.000 2.191 267 L HA -0.082 4.269 4.340 0.018 0.000 0.212 267 L C 2.142 179.104 176.870 0.153 0.000 1.103 267 L CA 1.127 55.936 54.840 -0.052 0.000 0.769 267 L CB -0.720 41.236 42.059 -0.173 0.000 0.908 267 L HN 0.365 nan 8.230 nan 0.000 0.438 268 N N -0.260 118.504 118.700 0.107 0.000 2.519 268 N HA -0.166 4.585 4.740 0.018 0.000 0.186 268 N C 1.298 176.901 175.510 0.155 0.000 1.062 268 N CA 0.467 53.619 53.050 0.171 0.000 0.910 268 N CB 0.114 38.677 38.487 0.126 0.000 0.958 268 N HN 0.427 nan 8.380 nan 0.000 0.445 269 E N -0.567 119.724 120.200 0.151 0.000 2.447 269 E HA 0.034 4.394 4.350 0.018 0.000 0.195 269 E C -0.446 176.152 176.600 -0.003 0.000 1.028 269 E CA 0.163 56.598 56.400 0.059 0.000 0.876 269 E CB 0.360 30.059 29.700 -0.003 0.000 0.885 269 E HN 0.181 nan 8.360 nan 0.000 0.500 270 F N 0.072 120.073 119.950 0.084 0.000 2.440 270 F HA 0.448 4.986 4.527 0.017 0.000 0.328 270 F C 0.407 176.382 175.800 0.291 0.000 1.070 270 F CA -0.591 57.502 58.000 0.156 0.000 1.011 270 F CB 1.948 40.999 39.000 0.083 0.000 1.226 270 F HN -0.337 nan 8.300 nan 0.000 0.491 271 S N -0.458 115.520 115.700 0.463 0.000 2.565 271 S HA 0.510 4.990 4.470 0.018 0.000 0.274 271 S C -0.013 174.689 174.600 0.171 0.000 1.144 271 S CA -0.010 58.345 58.200 0.257 0.000 0.849 271 S CB 1.256 64.523 63.200 0.112 0.000 1.103 271 S HN 1.478 nan 8.310 nan 0.000 0.455 272 G N 1.375 110.147 108.800 -0.046 0.000 2.194 272 G HA2 -0.203 3.768 3.960 0.018 0.000 0.236 272 G HA3 -0.203 3.768 3.960 0.018 0.000 0.236 272 G C -0.120 174.804 174.900 0.039 0.000 0.987 272 G CA 0.464 45.561 45.100 -0.005 0.000 0.635 272 G HN 1.617 nan 8.290 nan 0.000 0.520 273 Y N 0.683 121.054 120.300 0.119 0.000 2.379 273 Y HA 0.553 5.114 4.550 0.019 0.000 0.337 273 Y C 1.465 177.442 175.900 0.129 0.000 1.238 273 Y CA 0.127 58.305 58.100 0.131 0.000 1.405 273 Y CB 0.628 39.167 38.460 0.132 0.000 1.310 273 Y HN 0.263 nan 8.280 nan 0.000 0.569 274 T N -2.672 112.073 114.554 0.317 0.000 2.969 274 T HA 0.276 4.637 4.350 0.018 0.000 0.250 274 T C -0.293 174.507 174.700 0.167 0.000 1.021 274 T CA 0.249 62.481 62.100 0.221 0.000 1.003 274 T CB -0.329 68.719 68.868 0.299 0.000 1.040 274 T HN 0.725 nan 8.240 nan 0.000 0.492 275 H N -0.321 118.902 119.070 0.256 0.000 2.821 275 H HA 0.813 5.379 4.556 0.018 0.000 0.373 275 H C -1.210 174.279 175.328 0.268 0.000 1.165 275 H CA -0.852 55.366 56.048 0.283 0.000 1.154 275 H CB 2.114 32.054 29.762 0.298 0.000 1.765 275 H HN 0.048 nan 8.280 nan 0.000 0.549 276 V N 2.372 122.509 119.914 0.371 0.000 2.789 276 V HA 0.452 4.583 4.120 0.018 0.000 0.311 276 V C -0.568 175.543 176.094 0.028 0.000 1.073 276 V CA -0.778 61.623 62.300 0.167 0.000 0.921 276 V CB 2.087 34.052 31.823 0.236 0.000 1.009 276 V HN 0.769 nan 8.190 nan 0.000 0.426 277 M N 4.522 124.055 119.600 -0.112 0.000 2.326 277 M HA 0.752 5.242 4.480 0.018 0.000 0.292 277 M C -2.224 173.928 176.300 -0.247 0.000 1.081 277 M CA -0.441 54.750 55.300 -0.180 0.000 0.919 277 M CB 2.070 34.615 32.600 -0.091 0.000 1.634 277 M HN 0.422 nan 8.290 nan 0.000 0.451 278 V N 6.591 126.320 119.914 -0.307 0.000 2.409 278 V HA 0.652 4.782 4.120 0.018 0.000 0.291 278 V C -0.198 175.818 176.094 -0.131 0.000 1.020 278 V CA -0.479 61.703 62.300 -0.198 0.000 0.848 278 V CB 1.306 33.030 31.823 -0.165 0.000 0.990 278 V HN 0.902 nan 8.190 nan 0.000 0.430 279 I N 1.304 121.816 120.570 -0.096 0.000 3.467 279 I HA 1.090 5.271 4.170 0.018 0.000 0.314 279 I C 0.190 176.274 176.117 -0.055 0.000 1.177 279 I CA -0.866 60.393 61.300 -0.068 0.000 0.943 279 I CB 2.208 40.170 38.000 -0.064 0.000 1.338 279 I HN 0.982 nan 8.210 nan 0.000 0.482 280 G N 0.054 108.827 108.800 -0.045 0.000 2.662 280 G HA2 0.054 4.024 3.960 0.018 0.000 0.686 280 G HA3 0.054 4.024 3.960 0.018 0.000 0.686 280 G C 0.394 175.273 174.900 -0.036 0.000 1.271 280 G CA -0.293 44.783 45.100 -0.040 0.000 0.816 280 G HN 1.495 nan 8.290 nan 0.000 0.608 281 G N -0.465 108.314 108.800 -0.035 0.000 2.479 281 G HA2 0.289 4.260 3.960 0.018 0.000 0.220 281 G HA3 0.289 4.260 3.960 0.018 0.000 0.220 281 G C 1.536 176.418 174.900 -0.030 0.000 1.115 281 G CA 1.627 46.708 45.100 -0.032 0.000 0.757 281 G HN 1.898 nan 8.290 nan 0.000 0.560 282 G N -0.156 108.626 108.800 -0.031 0.000 3.284 282 G HA2 0.395 4.366 3.960 0.018 0.000 0.236 282 G HA3 0.395 4.366 3.960 0.018 0.000 0.236 282 G C 1.533 176.417 174.900 -0.027 0.000 1.158 282 G CA 0.992 46.075 45.100 -0.029 0.000 0.774 282 G HN 0.466 nan 8.290 nan 0.000 0.545 283 A N 1.039 123.842 122.820 -0.028 0.000 1.908 283 A HA -0.077 4.254 4.320 0.018 0.000 0.218 283 A C 2.099 179.679 177.584 -0.006 0.000 1.181 283 A CA 2.050 54.073 52.037 -0.023 0.000 0.627 283 A CB -0.216 18.765 19.000 -0.031 0.000 0.818 283 A HN 0.321 nan 8.150 nan 0.000 0.445 284 E N 0.036 120.229 120.200 -0.011 0.000 2.153 284 E HA -0.098 4.263 4.350 0.018 0.000 0.194 284 E C 1.818 178.415 176.600 -0.006 0.000 0.988 284 E CA 0.915 57.311 56.400 -0.007 0.000 0.811 284 E CB -0.335 29.349 29.700 -0.026 0.000 0.746 284 E HN 0.660 nan 8.360 nan 0.000 0.466 285 L N 0.117 121.332 121.223 -0.014 0.000 2.291 285 L HA -0.024 4.326 4.340 0.018 0.000 0.214 285 L C 1.973 178.840 176.870 -0.006 0.000 1.120 285 L CA 0.837 55.669 54.840 -0.013 0.000 0.799 285 L CB -0.390 41.658 42.059 -0.019 0.000 0.925 285 L HN 0.263 nan 8.230 nan 0.000 0.446 286 I N -6.384 114.187 120.570 0.001 0.000 4.240 286 I HA 0.070 4.251 4.170 0.018 0.000 0.331 286 I C 2.334 178.476 176.117 0.042 0.000 1.381 286 I CA -0.328 60.975 61.300 0.006 0.000 1.136 286 I CB -0.189 37.803 38.000 -0.014 0.000 1.137 286 I HN 0.034 nan 8.210 nan 0.000 0.411 287 C N 2.402 121.743 119.300 0.069 0.000 2.367 287 C HA -0.249 4.222 4.460 0.018 0.000 0.276 287 C C 2.529 177.588 174.990 0.114 0.000 1.195 287 C CA 2.429 61.542 59.018 0.158 0.000 1.756 287 C CB -0.761 27.064 27.740 0.142 0.000 2.046 287 C HN 0.627 nan 8.230 nan 0.000 0.453 288 D N 0.394 120.815 120.400 0.034 0.000 2.097 288 D HA -0.085 4.566 4.640 0.018 0.000 0.195 288 D C 2.436 178.724 176.300 -0.020 0.000 0.989 288 D CA 1.774 55.761 54.000 -0.022 0.000 0.827 288 D CB -0.654 40.134 40.800 -0.021 0.000 0.966 288 D HN 0.676 nan 8.370 nan 0.000 0.456 289 A N 1.120 123.943 122.820 0.005 0.000 1.933 289 A HA -0.139 4.191 4.320 0.018 0.000 0.218 289 A C 2.517 180.125 177.584 0.039 0.000 1.175 289 A CA 1.972 54.018 52.037 0.015 0.000 0.628 289 A CB -0.737 18.264 19.000 0.002 0.000 0.814 289 A HN 0.255 nan 8.150 nan 0.000 0.444 290 V N -1.965 117.979 119.914 0.049 0.000 2.488 290 V HA -0.109 4.021 4.120 0.018 0.000 0.246 290 V C 2.137 178.288 176.094 0.095 0.000 1.046 290 V CA 2.305 64.659 62.300 0.091 0.000 1.053 290 V CB -0.797 31.104 31.823 0.130 0.000 0.679 290 V HN 0.500 nan 8.190 nan 0.000 0.458 291 K N 0.788 121.153 120.400 -0.058 0.000 2.057 291 K HA -0.214 4.116 4.320 0.018 0.000 0.207 291 K C 2.409 178.916 176.600 -0.154 0.000 1.049 291 K CA 2.005 58.092 56.287 -0.333 0.000 0.931 291 K CB -0.224 31.870 32.500 -0.678 0.000 0.714 291 K HN 0.594 nan 8.250 nan 0.000 0.440 292 K N -0.328 120.026 120.400 -0.077 0.000 2.057 292 K HA -0.204 4.127 4.320 0.018 0.000 0.206 292 K C 2.247 178.859 176.600 0.020 0.000 1.050 292 K CA 1.342 57.607 56.287 -0.037 0.000 0.935 292 K CB -0.214 32.275 32.500 -0.018 0.000 0.715 292 K HN 0.294 nan 8.250 nan 0.000 0.439 293 H N 0.305 119.363 119.070 -0.020 0.000 2.395 293 H HA -0.062 4.505 4.556 0.018 0.000 0.299 293 H C 1.652 177.006 175.328 0.042 0.000 1.070 293 H CA 1.935 57.990 56.048 0.012 0.000 1.356 293 H CB 0.172 29.946 29.762 0.021 0.000 1.401 293 H HN 0.443 nan 8.280 nan 0.000 0.524 294 T N -1.693 112.984 114.554 0.206 0.000 3.054 294 T HA -0.007 4.354 4.350 0.018 0.000 0.259 294 T C 0.923 175.670 174.700 0.078 0.000 1.092 294 T CA 0.440 62.669 62.100 0.215 0.000 1.121 294 T CB -0.075 68.992 68.868 0.331 0.000 0.912 294 T HN 0.434 nan 8.240 nan 0.000 0.489 295 Q N 0.315 120.119 119.800 0.006 0.000 2.457 295 Q HA -0.149 4.202 4.340 0.018 0.000 0.283 295 Q C -0.266 175.712 176.000 -0.036 0.000 1.234 295 Q CA 0.264 56.042 55.803 -0.042 0.000 0.877 295 Q CB -2.089 26.616 28.738 -0.054 0.000 1.250 295 Q HN 0.743 nan 8.270 nan 0.000 0.481 296 I N 1.166 121.726 120.570 -0.015 0.000 2.532 296 I HA 0.199 4.379 4.170 0.018 0.000 0.292 296 I C 1.022 177.101 176.117 -0.063 0.000 1.014 296 I CA -0.685 60.616 61.300 0.001 0.000 1.340 296 I CB 0.601 38.676 38.000 0.126 0.000 1.422 296 I HN 0.165 nan 8.210 nan 0.000 0.528 297 R N 4.885 125.347 120.500 -0.063 0.000 2.641 297 R HA 0.101 4.451 4.340 0.018 0.000 0.269 297 R C 0.232 176.483 176.300 -0.083 0.000 1.074 297 R CA -0.602 55.450 56.100 -0.081 0.000 1.133 297 R CB 0.410 30.666 30.300 -0.073 0.000 1.029 297 R HN 0.604 nan 8.270 nan 0.000 0.488 298 D N 1.660 122.002 120.400 -0.097 0.000 2.133 298 D HA -0.222 4.429 4.640 0.018 0.000 0.195 298 D C 1.455 177.681 176.300 -0.124 0.000 0.997 298 D CA 2.287 56.232 54.000 -0.091 0.000 0.840 298 D CB 0.088 40.838 40.800 -0.083 0.000 0.947 298 D HN 0.804 nan 8.370 nan 0.000 0.452 299 E N 0.266 120.396 120.200 -0.117 0.000 2.516 299 E HA -0.088 4.272 4.350 0.018 0.000 0.199 299 E C 1.421 177.902 176.600 -0.197 0.000 1.069 299 E CA 0.462 56.779 56.400 -0.138 0.000 0.876 299 E CB 0.130 29.801 29.700 -0.048 0.000 0.843 299 E HN -0.026 nan 8.360 nan 0.000 0.530 300 R N -0.335 120.050 120.500 -0.192 0.000 2.472 300 R HA 0.304 4.655 4.340 0.018 0.000 0.279 300 R C -1.200 175.043 176.300 -0.094 0.000 0.953 300 R CA -0.151 55.880 56.100 -0.115 0.000 1.088 300 R CB 0.342 30.531 30.300 -0.185 0.000 1.197 300 R HN 0.113 nan 8.270 nan 0.000 0.536 301 F N 0.383 120.001 119.950 -0.553 0.000 2.467 301 F HA 0.512 5.050 4.527 0.018 0.000 0.336 301 F C -1.178 174.242 175.800 -0.633 0.000 1.123 301 F CA -1.406 56.376 58.000 -0.364 0.000 0.964 301 F CB 0.837 39.721 39.000 -0.193 0.000 1.136 301 F HN -0.206 nan 8.300 nan 0.000 0.447 302 F N 4.023 123.726 119.950 -0.411 0.000 2.551 302 F HA 0.550 5.088 4.527 0.018 0.000 0.316 302 F C -0.389 175.176 175.800 -0.392 0.000 1.089 302 F CA -0.998 56.837 58.000 -0.275 0.000 0.915 302 F CB 2.143 41.050 39.000 -0.156 0.000 1.186 302 F HN 0.215 nan 8.300 nan 0.000 0.456 303 K N 1.103 121.487 120.400 -0.027 0.000 2.920 303 K HA 0.166 4.496 4.320 0.018 0.000 0.175 303 K C 0.057 176.660 176.600 0.005 0.000 1.099 303 K CA -0.110 56.146 56.287 -0.052 0.000 0.939 303 K CB 1.056 33.544 32.500 -0.021 0.000 1.148 303 K HN 0.783 nan 8.250 nan 0.000 0.613 304 T N -2.413 112.146 114.554 0.008 0.000 3.380 304 T HA 0.052 4.412 4.350 0.018 0.000 0.250 304 T C 0.500 175.197 174.700 -0.006 0.000 1.082 304 T CA -0.337 61.768 62.100 0.009 0.000 0.968 304 T CB -0.544 68.320 68.868 -0.007 0.000 1.027 304 T HN 0.094 nan 8.240 nan 0.000 0.575 305 N N 2.265 120.958 118.700 -0.012 0.000 2.447 305 N HA 0.190 4.940 4.740 0.018 0.000 0.263 305 N C 0.764 176.272 175.510 -0.003 0.000 1.226 305 N CA 0.260 53.303 53.050 -0.013 0.000 0.906 305 N CB 0.486 38.962 38.487 -0.018 0.000 1.060 305 N HN 0.577 nan 8.380 nan 0.000 0.468 306 N N 0.152 118.853 118.700 0.001 0.000 2.631 306 N HA 0.083 4.834 4.740 0.018 0.000 0.255 306 N C -0.718 174.803 175.510 0.019 0.000 1.037 306 N CA 0.008 53.064 53.050 0.010 0.000 0.919 306 N CB 0.322 38.816 38.487 0.013 0.000 1.708 306 N HN 0.523 nan 8.380 nan 0.000 0.530 307 S N -0.844 114.872 115.700 0.027 0.000 2.703 307 S HA 0.069 4.550 4.470 0.018 0.000 0.273 307 S C 0.186 174.790 174.600 0.006 0.000 1.178 307 S CA -0.622 57.602 58.200 0.040 0.000 0.838 307 S CB 1.088 64.353 63.200 0.110 0.000 1.178 307 S HN 0.293 nan 8.310 nan 0.000 0.494 308 Q N -0.299 119.471 119.800 -0.050 0.000 2.364 308 Q HA -0.038 4.313 4.340 0.018 0.000 0.207 308 Q C 0.539 176.378 176.000 -0.268 0.000 0.970 308 Q CA 1.386 57.073 55.803 -0.194 0.000 0.888 308 Q CB -0.807 27.739 28.738 -0.319 0.000 0.951 308 Q HN 0.795 nan 8.270 nan 0.000 0.469 309 Y N 1.381 121.664 120.300 -0.029 0.000 2.490 309 Y HA 0.050 4.612 4.550 0.019 0.000 0.281 309 Y C 1.179 177.060 175.900 -0.032 0.000 1.174 309 Y CA -0.069 58.011 58.100 -0.033 0.000 1.295 309 Y CB 0.245 38.675 38.460 -0.051 0.000 1.062 309 Y HN 0.103 nan 8.280 nan 0.000 0.522 310 D N 0.616 121.061 120.400 0.076 0.000 2.126 310 D HA -0.249 4.401 4.640 0.018 0.000 0.190 310 D C 2.238 178.557 176.300 0.030 0.000 1.001 310 D CA 1.249 55.274 54.000 0.041 0.000 0.841 310 D CB -0.331 40.475 40.800 0.010 0.000 0.949 310 D HN 0.329 nan 8.370 nan 0.000 0.446 311 L N 0.369 121.601 121.223 0.015 0.000 1.970 311 L HA -0.168 4.182 4.340 0.018 0.000 0.212 311 L C 2.491 179.379 176.870 0.030 0.000 1.071 311 L CA 1.259 56.105 54.840 0.010 0.000 0.751 311 L CB -0.421 41.636 42.059 -0.003 0.000 0.889 311 L HN -0.040 nan 8.230 nan 0.000 0.432 312 V N 0.365 120.315 119.914 0.061 0.000 2.490 312 V HA -0.302 3.829 4.120 0.018 0.000 0.250 312 V C 2.223 178.354 176.094 0.061 0.000 1.061 312 V CA 2.333 64.692 62.300 0.099 0.000 1.064 312 V CB -0.499 31.420 31.823 0.161 0.000 0.670 312 V HN 0.637 nan 8.190 nan 0.000 0.461 313 N N 0.550 119.282 118.700 0.052 0.000 2.142 313 N HA -0.054 4.697 4.740 0.018 0.000 0.186 313 N C 1.841 177.360 175.510 0.016 0.000 1.023 313 N CA 1.884 54.944 53.050 0.016 0.000 0.852 313 N CB -0.697 37.801 38.487 0.020 0.000 0.998 313 N HN 0.453 nan 8.380 nan 0.000 0.424 314 G N 0.198 109.003 108.800 0.009 0.000 2.422 314 G HA2 -0.221 3.749 3.960 0.018 0.000 0.218 314 G HA3 -0.221 3.749 3.960 0.018 0.000 0.218 314 G C 1.515 176.340 174.900 -0.125 0.000 1.146 314 G CA 0.816 45.912 45.100 -0.007 0.000 0.769 314 G HN 0.316 nan 8.290 nan 0.000 0.547 315 M N -0.931 118.603 119.600 -0.110 0.000 2.117 315 M HA -0.014 4.477 4.480 0.018 0.000 0.262 315 M C 2.337 178.332 176.300 -0.508 0.000 1.065 315 M CA 1.291 56.508 55.300 -0.139 0.000 1.114 315 M CB -0.373 32.277 32.600 0.084 0.000 1.361 315 M HN 0.332 nan 8.290 nan 0.000 0.408 316 Y N 1.315 121.097 120.300 -0.864 0.000 2.145 316 Y HA -0.209 4.352 4.550 0.018 0.000 0.286 316 Y C 1.867 177.325 175.900 -0.736 0.000 1.145 316 Y CA 1.672 58.932 58.100 -1.400 0.000 1.148 316 Y CB -0.367 37.646 38.460 -0.746 0.000 0.981 316 Y HN 0.077 nan 8.280 nan 0.000 0.507 317 L N -0.359 120.629 121.223 -0.392 0.000 2.079 317 L HA -0.244 4.106 4.340 0.018 0.000 0.210 317 L C 2.385 179.033 176.870 -0.370 0.000 1.081 317 L CA 1.480 56.158 54.840 -0.271 0.000 0.752 317 L CB -0.584 41.520 42.059 0.076 0.000 0.896 317 L HN 0.299 nan 8.230 nan 0.000 0.433 318 I N -0.483 119.750 120.570 -0.561 0.000 2.286 318 I HA -0.126 4.055 4.170 0.018 0.000 0.245 318 I C 2.043 177.976 176.117 -0.308 0.000 1.104 318 I CA 1.543 62.469 61.300 -0.624 0.000 1.397 318 I CB -0.425 37.203 38.000 -0.621 0.000 1.072 318 I HN 0.268 nan 8.210 nan 0.000 0.417 319 G N -0.348 108.324 108.800 -0.214 0.000 3.441 319 G HA2 0.071 4.041 3.960 0.018 0.000 0.263 319 G HA3 0.071 4.041 3.960 0.018 0.000 0.263 319 G C 0.370 175.371 174.900 0.169 0.000 1.014 319 G CA -0.392 44.732 45.100 0.040 0.000 0.833 319 G HN 0.297 nan 8.290 nan 0.000 0.514 320 N N 0.000 118.576 118.700 -0.207 0.000 1.763 320 N HA 0.000 4.751 4.740 0.018 0.000 0.220 320 N CA 0.000 52.901 53.050 -0.248 0.000 0.885 320 N CB 0.000 37.949 38.487 -0.896 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667