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 3kxf_1_H DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GYNVSRLNKR EFSLRLESAA PSQTSVYFcA SPGLAGEYEQ DATA SEQUENCE YFGPGTRLTV TEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PEPLKEQPAL NDSRYALSSR LRVSATFWQN DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.869 174.900 -0.052 0.000 0.946 3 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 4 V N 0.872 120.769 119.914 -0.030 0.000 2.483 4 V HA 0.802 4.921 4.120 -0.002 0.000 0.297 4 V C 0.033 176.128 176.094 0.002 0.000 1.027 4 V CA 0.408 62.694 62.300 -0.023 0.000 0.855 4 V CB 1.395 33.200 31.823 -0.031 0.000 0.995 4 V HN 1.520 nan 8.190 nan 0.000 0.424 5 T N 3.598 118.153 114.554 0.002 0.000 2.895 5 T HA 0.690 5.039 4.350 -0.002 0.000 0.283 5 T C -0.614 174.100 174.700 0.022 0.000 1.014 5 T CA -0.577 61.533 62.100 0.017 0.000 1.037 5 T CB 1.777 70.656 68.868 0.017 0.000 1.006 5 T HN 0.894 nan 8.240 nan 0.000 0.468 6 Q N 1.268 121.087 119.800 0.032 0.000 2.289 6 Q HA 0.546 4.885 4.340 -0.002 0.000 0.270 6 Q C -1.447 174.575 176.000 0.035 0.000 1.038 6 Q CA -0.710 55.123 55.803 0.049 0.000 0.812 6 Q CB 2.084 30.855 28.738 0.054 0.000 1.300 6 Q HN 1.035 nan 8.270 nan 0.000 0.427 7 T N 0.815 115.398 114.554 0.049 0.000 2.903 7 T HA 0.714 5.063 4.350 -0.002 0.000 0.299 7 T C -2.700 172.006 174.700 0.010 0.000 1.093 7 T CA -1.628 60.483 62.100 0.019 0.000 1.002 7 T CB 1.802 70.684 68.868 0.024 0.000 1.127 7 T HN 0.376 nan 8.240 nan 0.000 0.488 8 P HA 0.344 nan 4.420 nan 0.000 0.289 8 P C 0.285 177.517 177.300 -0.112 0.000 1.299 8 P CA -0.523 62.557 63.100 -0.034 0.000 0.766 8 P CB 1.266 32.955 31.700 -0.018 0.000 1.226 9 K N -1.464 118.846 120.400 -0.151 0.000 2.284 9 K HA 0.161 4.479 4.320 -0.002 0.000 0.198 9 K C -0.001 176.057 176.600 -0.904 0.000 1.048 9 K CA 0.706 56.731 56.287 -0.437 0.000 0.987 9 K CB 0.168 32.479 32.500 -0.314 0.000 0.800 9 K HN 0.356 nan 8.250 nan 0.000 0.486 10 F N -0.586 119.168 119.950 -0.327 0.000 2.626 10 F HA 0.373 4.899 4.527 -0.002 0.000 0.311 10 F C -0.835 174.879 175.800 -0.142 0.000 1.088 10 F CA -1.021 56.762 58.000 -0.361 0.000 0.949 10 F CB 2.137 40.815 39.000 -0.538 0.000 1.322 10 F HN -0.281 nan 8.300 nan 0.000 0.461 11 Q N 1.262 121.140 119.800 0.129 0.000 2.443 11 Q HA 0.597 4.936 4.340 -0.002 0.000 0.258 11 Q C -2.184 173.929 176.000 0.188 0.000 0.967 11 Q CA -0.503 55.375 55.803 0.125 0.000 0.951 11 Q CB 2.141 30.899 28.738 0.035 0.000 1.459 11 Q HN 0.475 nan 8.270 nan 0.000 0.415 12 V N 3.457 123.458 119.914 0.145 0.000 2.713 12 V HA 0.746 4.864 4.120 -0.002 0.000 0.307 12 V C -0.288 175.864 176.094 0.098 0.000 1.052 12 V CA -0.741 61.630 62.300 0.118 0.000 0.967 12 V CB 1.546 33.420 31.823 0.085 0.000 1.019 12 V HN 0.777 nan 8.190 nan 0.000 0.459 13 L N 2.382 123.666 121.223 0.103 0.000 2.493 13 L HA 0.477 4.816 4.340 -0.002 0.000 0.265 13 L C -0.347 176.583 176.870 0.100 0.000 0.954 13 L CA -0.594 54.296 54.840 0.083 0.000 0.844 13 L CB 2.349 44.441 42.059 0.055 0.000 1.302 13 L HN 0.688 nan 8.230 nan 0.000 0.405 14 K N 1.432 121.886 120.400 0.090 0.000 2.382 14 K HA 0.190 4.509 4.320 -0.002 0.000 0.275 14 K C -0.288 176.351 176.600 0.064 0.000 1.009 14 K CA -0.299 56.040 56.287 0.087 0.000 0.970 14 K CB 0.822 33.367 32.500 0.075 0.000 0.934 14 K HN 0.552 nan 8.250 nan 0.000 0.479 15 T N 2.791 117.383 114.554 0.064 0.000 2.765 15 T HA 0.074 4.423 4.350 -0.002 0.000 0.275 15 T C 1.057 175.772 174.700 0.026 0.000 1.007 15 T CA 1.231 63.358 62.100 0.044 0.000 1.175 15 T CB 0.127 69.020 68.868 0.043 0.000 0.993 15 T HN 0.912 nan 8.240 nan 0.000 0.510 16 G N 2.870 111.677 108.800 0.011 0.000 2.307 16 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.210 16 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.210 16 G C 0.167 175.063 174.900 -0.007 0.000 1.005 16 G CA -0.236 44.864 45.100 -0.000 0.000 0.634 16 G HN 0.667 nan 8.290 nan 0.000 0.496 17 Q N 0.726 120.526 119.800 0.001 0.000 2.584 17 Q HA 0.607 4.946 4.340 -0.002 0.000 0.218 17 Q C 0.240 176.226 176.000 -0.024 0.000 1.079 17 Q CA 0.562 56.362 55.803 -0.005 0.000 1.008 17 Q CB 0.632 29.376 28.738 0.009 0.000 1.267 17 Q HN 0.317 nan 8.270 nan 0.000 0.586 18 S N 0.361 116.044 115.700 -0.029 0.000 2.638 18 S HA 0.746 5.215 4.470 -0.002 0.000 0.298 18 S C -0.682 173.885 174.600 -0.054 0.000 1.111 18 S CA -0.670 57.500 58.200 -0.049 0.000 1.027 18 S CB 1.168 64.340 63.200 -0.047 0.000 1.064 18 S HN 0.525 nan 8.310 nan 0.000 0.525 19 M N 1.190 120.740 119.600 -0.082 0.000 2.790 19 M HA 0.342 4.820 4.480 -0.002 0.000 0.272 19 M C -2.036 174.181 176.300 -0.138 0.000 1.168 19 M CA -0.288 54.955 55.300 -0.095 0.000 0.829 19 M CB 2.143 34.684 32.600 -0.097 0.000 1.675 19 M HN 0.662 nan 8.290 nan 0.000 0.505 20 T N 3.054 117.525 114.554 -0.139 0.000 2.937 20 T HA 0.539 4.888 4.350 -0.002 0.000 0.297 20 T C -0.870 173.724 174.700 -0.177 0.000 0.991 20 T CA -0.544 61.452 62.100 -0.174 0.000 0.990 20 T CB 1.407 70.200 68.868 -0.124 0.000 0.991 20 T HN 0.502 nan 8.240 nan 0.000 0.440 21 L N 3.281 124.337 121.223 -0.278 0.000 2.331 21 L HA 0.418 4.757 4.340 -0.002 0.000 0.278 21 L C 0.587 177.446 176.870 -0.019 0.000 1.106 21 L CA -0.522 54.197 54.840 -0.202 0.000 0.824 21 L CB 0.715 42.499 42.059 -0.458 0.000 1.142 21 L HN 0.456 nan 8.230 nan 0.000 0.443 22 Q N 2.462 122.314 119.800 0.086 0.000 2.282 22 Q HA 0.437 4.776 4.340 -0.002 0.000 0.260 22 Q C -1.162 174.963 176.000 0.208 0.000 0.964 22 Q CA -0.478 55.404 55.803 0.132 0.000 0.880 22 Q CB 2.712 31.489 28.738 0.064 0.000 1.286 22 Q HN 0.660 nan 8.270 nan 0.000 0.445 23 c N 2.011 120.736 118.600 0.207 0.000 2.481 23 c HA 0.878 5.447 4.570 -0.002 0.000 0.324 23 c C -1.103 173.027 174.090 0.068 0.000 1.170 23 c CA -0.148 56.242 56.329 0.101 0.000 1.361 23 c CB 0.312 42.794 42.510 -0.047 0.000 1.977 23 c HN 0.891 nan 8.230 nan 0.000 0.459 24 A N 5.701 128.540 122.820 0.031 0.000 2.414 24 A HA 0.904 5.223 4.320 -0.002 0.000 0.306 24 A C -1.219 176.360 177.584 -0.008 0.000 1.054 24 A CA -0.301 51.749 52.037 0.023 0.000 0.724 24 A CB 1.742 20.758 19.000 0.027 0.000 1.267 24 A HN 0.992 nan 8.150 nan 0.000 0.418 25 Q N 1.464 121.251 119.800 -0.021 0.000 2.315 25 Q HA 0.375 4.714 4.340 -0.002 0.000 0.273 25 Q C -1.795 174.171 176.000 -0.057 0.000 1.053 25 Q CA -0.365 55.403 55.803 -0.059 0.000 0.817 25 Q CB 2.183 30.861 28.738 -0.100 0.000 1.326 25 Q HN 0.743 nan 8.270 nan 0.000 0.423 26 D N 3.155 123.515 120.400 -0.067 0.000 2.538 26 D HA 0.180 4.819 4.640 -0.002 0.000 0.231 26 D C 0.555 176.827 176.300 -0.046 0.000 1.229 26 D CA -0.096 53.880 54.000 -0.040 0.000 0.828 26 D CB 0.064 40.853 40.800 -0.019 0.000 1.035 26 D HN 0.564 nan 8.370 nan 0.000 0.495 27 M N -0.291 119.241 119.600 -0.113 0.000 2.505 27 M HA 0.146 4.625 4.480 -0.002 0.000 0.230 27 M C 0.028 176.373 176.300 0.075 0.000 1.153 27 M CA -0.187 55.059 55.300 -0.089 0.000 0.997 27 M CB -0.397 31.988 32.600 -0.358 0.000 1.606 27 M HN -0.115 nan 8.290 nan 0.000 0.481 28 N N 0.800 119.532 118.700 0.053 0.000 2.725 28 N HA -0.182 4.557 4.740 -0.002 0.000 0.249 28 N C -0.976 174.635 175.510 0.169 0.000 1.103 28 N CA 0.470 53.573 53.050 0.088 0.000 0.707 28 N CB -1.117 37.411 38.487 0.067 0.000 1.043 28 N HN 0.383 nan 8.380 nan 0.000 0.553 29 H N 0.054 119.104 119.070 -0.034 0.000 2.629 29 H HA 0.257 4.811 4.556 -0.002 0.000 0.357 29 H C 1.516 176.798 175.328 -0.076 0.000 1.121 29 H CA -0.273 55.739 56.048 -0.060 0.000 1.406 29 H CB 0.771 30.489 29.762 -0.073 0.000 1.456 29 H HN 0.217 nan 8.280 nan 0.000 0.579 30 N N 0.651 119.340 118.700 -0.017 0.000 2.173 30 N HA -0.063 4.676 4.740 -0.002 0.000 0.184 30 N C 0.022 175.467 175.510 -0.109 0.000 1.025 30 N CA 0.730 53.741 53.050 -0.064 0.000 0.852 30 N CB 0.083 38.523 38.487 -0.078 0.000 0.998 30 N HN 0.296 nan 8.380 nan 0.000 0.427 31 S N 0.593 116.227 115.700 -0.111 0.000 2.554 31 S HA 0.534 5.003 4.470 -0.002 0.000 0.278 31 S C 0.026 174.464 174.600 -0.269 0.000 1.242 31 S CA -0.349 57.718 58.200 -0.222 0.000 1.051 31 S CB 1.502 64.638 63.200 -0.105 0.000 0.986 31 S HN 0.071 nan 8.310 nan 0.000 0.502 32 M N 2.606 121.862 119.600 -0.573 0.000 2.433 32 M HA 0.460 4.938 4.480 -0.002 0.000 0.290 32 M C -1.930 174.022 176.300 -0.580 0.000 1.173 32 M CA -0.472 54.573 55.300 -0.424 0.000 0.905 32 M CB 2.059 34.487 32.600 -0.286 0.000 1.692 32 M HN 0.615 nan 8.290 nan 0.000 0.462 33 Y N -0.271 120.039 120.300 0.017 0.000 2.499 33 Y HA 0.506 5.055 4.550 -0.002 0.000 0.347 33 Y C -1.325 174.526 175.900 -0.082 0.000 0.987 33 Y CA -0.598 57.529 58.100 0.044 0.000 1.044 33 Y CB 1.648 40.064 38.460 -0.072 0.000 1.245 33 Y HN 0.632 nan 8.280 nan 0.000 0.461 34 W N 2.880 124.275 121.300 0.158 0.000 2.417 34 W HA 0.585 5.244 4.660 -0.001 0.000 0.315 34 W C -1.382 175.033 176.519 -0.173 0.000 1.045 34 W CA -0.577 56.799 57.345 0.052 0.000 1.221 34 W CB 1.009 30.479 29.460 0.015 0.000 1.309 34 W HN 0.409 nan 8.180 nan 0.000 0.453 35 Y N 2.236 122.853 120.300 0.528 0.000 2.524 35 Y HA 0.587 5.136 4.550 -0.002 0.000 0.344 35 Y C 0.228 176.303 175.900 0.291 0.000 1.012 35 Y CA -1.524 56.786 58.100 0.351 0.000 1.068 35 Y CB 1.788 40.435 38.460 0.312 0.000 1.249 35 Y HN 0.323 nan 8.280 nan 0.000 0.468 36 R N 1.218 121.856 120.500 0.229 0.000 2.670 36 R HA 0.597 4.935 4.340 -0.002 0.000 0.289 36 R C -1.451 174.853 176.300 0.007 0.000 0.965 36 R CA -1.058 54.967 56.100 -0.125 0.000 0.899 36 R CB 2.058 32.093 30.300 -0.443 0.000 1.173 36 R HN 0.726 nan 8.270 nan 0.000 0.456 37 Q N 2.220 121.999 119.800 -0.035 0.000 2.316 37 Q HA 0.308 4.647 4.340 -0.002 0.000 0.264 37 Q C -1.614 174.375 176.000 -0.018 0.000 0.987 37 Q CA -0.665 55.164 55.803 0.043 0.000 0.852 37 Q CB 1.892 30.735 28.738 0.173 0.000 1.287 37 Q HN 0.775 nan 8.270 nan 0.000 0.448 38 D N 5.191 125.594 120.400 0.006 0.000 2.896 38 D HA 0.312 4.950 4.640 -0.002 0.000 0.241 38 D C -2.668 173.646 176.300 0.023 0.000 1.188 38 D CA -1.416 52.590 54.000 0.010 0.000 0.879 38 D CB 1.720 42.527 40.800 0.012 0.000 1.553 38 D HN 0.344 nan 8.370 nan 0.000 0.515 39 P HA 0.019 nan 4.420 nan 0.000 0.252 39 P C 0.862 178.177 177.300 0.025 0.000 1.126 39 P CA 1.203 64.321 63.100 0.029 0.000 0.777 39 P CB -0.050 31.674 31.700 0.040 0.000 0.711 40 G N 3.401 112.211 108.800 0.017 0.000 2.246 40 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.273 40 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.273 40 G C 0.558 175.466 174.900 0.012 0.000 1.055 40 G CA 0.165 45.272 45.100 0.012 0.000 0.851 40 G HN 0.474 nan 8.290 nan 0.000 0.500 41 M N -1.330 118.278 119.600 0.012 0.000 2.114 41 M HA 0.306 4.785 4.480 -0.002 0.000 0.325 41 M C 1.555 177.862 176.300 0.011 0.000 0.946 41 M CA 1.181 56.490 55.300 0.016 0.000 1.137 41 M CB 0.035 32.650 32.600 0.025 0.000 2.041 41 M HN 1.596 nan 8.290 nan 0.000 0.692 42 G N 2.568 111.369 108.800 0.002 0.000 2.598 42 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.244 42 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.244 42 G C -0.511 174.396 174.900 0.011 0.000 1.302 42 G CA -0.596 44.495 45.100 -0.016 0.000 0.903 42 G HN 0.342 nan 8.290 nan 0.000 0.575 43 L N 0.374 121.591 121.223 -0.010 0.000 2.275 43 L HA 0.687 5.026 4.340 -0.002 0.000 0.288 43 L C 0.791 177.759 176.870 0.164 0.000 1.046 43 L CA -0.592 54.285 54.840 0.061 0.000 0.805 43 L CB 1.409 43.406 42.059 -0.104 0.000 1.193 43 L HN 0.523 nan 8.230 nan 0.000 0.426 44 R N 2.448 123.108 120.500 0.268 0.000 2.494 44 R HA 0.482 4.821 4.340 -0.002 0.000 0.305 44 R C -0.972 175.517 176.300 0.315 0.000 0.959 44 R CA -1.096 55.159 56.100 0.258 0.000 0.864 44 R CB 2.469 32.846 30.300 0.129 0.000 1.159 44 R HN 0.356 nan 8.270 nan 0.000 0.446 45 L N 4.347 125.707 121.223 0.228 0.000 2.462 45 L HA 0.044 4.383 4.340 -0.002 0.000 0.272 45 L C 0.733 177.596 176.870 -0.010 0.000 1.166 45 L CA 0.555 55.364 54.840 -0.051 0.000 0.880 45 L CB 0.415 42.451 42.059 -0.038 0.000 1.142 45 L HN 0.705 nan 8.230 nan 0.000 0.473 46 I N 4.572 125.135 120.570 -0.011 0.000 2.364 46 I HA 0.034 4.203 4.170 -0.002 0.000 0.241 46 I C 0.059 176.153 176.117 -0.037 0.000 1.082 46 I CA 0.712 61.995 61.300 -0.028 0.000 1.401 46 I CB -0.520 37.443 38.000 -0.063 0.000 1.126 46 I HN 0.483 nan 8.210 nan 0.000 0.429 47 Y N -1.037 119.383 120.300 0.201 0.000 2.670 47 Y HA 0.461 5.009 4.550 -0.002 0.000 0.334 47 Y C -0.831 175.376 175.900 0.513 0.000 1.185 47 Y CA -1.153 57.135 58.100 0.312 0.000 1.053 47 Y CB 1.947 40.572 38.460 0.275 0.000 1.298 47 Y HN 0.114 nan 8.280 nan 0.000 0.459 48 Y N -1.621 118.920 120.300 0.402 0.000 2.656 48 Y HA 0.705 5.254 4.550 -0.001 0.000 0.334 48 Y C -1.379 174.351 175.900 -0.283 0.000 1.179 48 Y CA -1.243 56.868 58.100 0.018 0.000 1.050 48 Y CB 1.653 39.980 38.460 -0.221 0.000 1.308 48 Y HN 0.411 nan 8.280 nan 0.000 0.456 49 S N 0.999 116.251 115.700 -0.746 0.000 2.530 49 S HA 0.679 5.148 4.470 -0.002 0.000 0.322 49 S C 0.442 174.774 174.600 -0.447 0.000 1.085 49 S CA 0.024 57.793 58.200 -0.718 0.000 1.096 49 S CB 1.154 63.731 63.200 -1.037 0.000 0.988 49 S HN 1.229 nan 8.310 nan 0.000 0.466 50 A N 4.219 126.861 122.820 -0.297 0.000 1.872 50 A HA 0.298 4.617 4.320 -0.002 0.000 0.214 50 A C 1.249 178.745 177.584 -0.147 0.000 1.187 50 A CA 1.340 53.293 52.037 -0.140 0.000 0.614 50 A CB -0.657 18.294 19.000 -0.081 0.000 0.826 50 A HN 1.417 nan 8.150 nan 0.000 0.442 51 S N -1.925 113.680 115.700 -0.158 0.000 2.776 51 S HA 0.423 4.892 4.470 -0.002 0.000 0.292 51 S C -0.713 173.808 174.600 -0.132 0.000 1.187 51 S CA -0.501 57.623 58.200 -0.127 0.000 0.834 51 S CB 0.610 63.761 63.200 -0.081 0.000 1.199 51 S HN 0.342 nan 8.310 nan 0.000 0.514 52 E N -0.073 120.073 120.200 -0.091 0.000 2.498 52 E HA 0.374 4.723 4.350 -0.002 0.000 0.252 52 E C 1.133 177.698 176.600 -0.059 0.000 1.025 52 E CA 1.200 57.558 56.400 -0.069 0.000 0.938 52 E CB -0.388 29.288 29.700 -0.041 0.000 0.947 52 E HN 1.344 nan 8.360 nan 0.000 0.478 53 G N 3.472 112.238 108.800 -0.056 0.000 2.176 53 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.232 53 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.232 53 G C 0.071 174.937 174.900 -0.056 0.000 0.986 53 G CA 0.199 45.274 45.100 -0.042 0.000 0.643 53 G HN 0.581 nan 8.290 nan 0.000 0.522 54 T N 1.544 116.041 114.554 -0.094 0.000 2.779 54 T HA 0.657 5.006 4.350 -0.002 0.000 0.280 54 T C 0.004 174.604 174.700 -0.166 0.000 0.987 54 T CA 0.265 62.294 62.100 -0.118 0.000 0.966 54 T CB 1.989 70.776 68.868 -0.134 0.000 0.933 54 T HN 1.026 nan 8.240 nan 0.000 0.442 55 T N 0.061 114.542 114.554 -0.121 0.000 2.893 55 T HA 0.702 5.050 4.350 -0.002 0.000 0.293 55 T C -1.605 173.026 174.700 -0.115 0.000 1.027 55 T CA -0.918 61.122 62.100 -0.099 0.000 0.988 55 T CB 1.992 70.891 68.868 0.052 0.000 1.043 55 T HN 0.362 nan 8.240 nan 0.000 0.461 56 D N 1.731 121.994 120.400 -0.229 0.000 2.780 56 D HA 0.298 4.937 4.640 -0.002 0.000 0.242 56 D C -0.323 175.954 176.300 -0.037 0.000 1.135 56 D CA -0.725 53.141 54.000 -0.224 0.000 0.859 56 D CB 2.105 42.574 40.800 -0.551 0.000 1.530 56 D HN 0.481 nan 8.370 nan 0.000 0.493 57 K N 1.003 121.384 120.400 -0.031 0.000 2.511 57 K HA 0.172 4.490 4.320 -0.002 0.000 0.280 57 K C 0.824 177.364 176.600 -0.099 0.000 1.008 57 K CA 0.012 56.143 56.287 -0.261 0.000 1.050 57 K CB 0.682 33.098 32.500 -0.139 0.000 0.889 57 K HN 0.510 nan 8.250 nan 0.000 0.484 58 G N 1.940 110.620 108.800 -0.200 0.000 3.152 58 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.157 58 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.157 58 G C 0.782 175.676 174.900 -0.010 0.000 1.786 58 G CA 0.228 45.346 45.100 0.030 0.000 1.055 58 G HN 0.773 nan 8.290 nan 0.000 0.528 59 E N -1.377 118.818 120.200 -0.007 0.000 2.332 59 E HA 0.056 4.405 4.350 -0.002 0.000 0.202 59 E C 0.679 177.285 176.600 0.010 0.000 0.877 59 E CA 0.291 56.699 56.400 0.012 0.000 0.979 59 E CB 0.578 30.301 29.700 0.039 0.000 0.969 59 E HN 0.273 nan 8.360 nan 0.000 0.495 60 V N 0.137 120.056 119.914 0.009 0.000 2.326 60 V HA 0.433 4.552 4.120 -0.002 0.000 0.254 60 V C -2.328 173.825 176.094 0.097 0.000 1.022 60 V CA -1.289 61.049 62.300 0.063 0.000 1.074 60 V CB 0.743 32.627 31.823 0.102 0.000 1.305 60 V HN 0.050 nan 8.190 nan 0.000 0.506 61 P HA 0.134 nan 4.420 nan 0.000 0.255 61 P C 0.110 177.597 177.300 0.312 0.000 1.248 61 P CA 0.205 63.290 63.100 -0.026 0.000 0.807 61 P CB 0.220 31.640 31.700 -0.467 0.000 1.150 62 N N 1.073 119.922 118.700 0.248 0.000 2.497 62 N HA 0.272 5.011 4.740 -0.002 0.000 0.271 62 N C 1.413 176.945 175.510 0.038 0.000 1.142 62 N CA 0.991 54.132 53.050 0.152 0.000 0.965 62 N CB 0.460 38.998 38.487 0.085 0.000 1.077 62 N HN 0.114 nan 8.380 nan 0.000 0.462 63 G N 1.292 110.047 108.800 -0.075 0.000 2.175 63 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.244 63 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.244 63 G C -0.681 173.935 174.900 -0.473 0.000 0.982 63 G CA -0.000 44.904 45.100 -0.326 0.000 0.641 63 G HN 0.585 nan 8.290 nan 0.000 0.527 64 Y N 0.120 120.475 120.300 0.092 0.000 2.536 64 Y HA 0.710 5.259 4.550 -0.002 0.000 0.347 64 Y C 0.275 176.190 175.900 0.025 0.000 1.000 64 Y CA -1.037 57.101 58.100 0.063 0.000 1.051 64 Y CB 1.909 40.480 38.460 0.184 0.000 1.259 64 Y HN 0.141 nan 8.280 nan 0.000 0.468 65 N N 0.571 119.227 118.700 -0.073 0.000 2.396 65 N HA 0.691 5.430 4.740 -0.002 0.000 0.275 65 N C -2.066 173.123 175.510 -0.535 0.000 1.218 65 N CA -0.622 52.203 53.050 -0.374 0.000 0.812 65 N CB 2.646 41.019 38.487 -0.190 0.000 1.592 65 N HN 0.472 nan 8.380 nan 0.000 0.480 66 V N -0.708 118.797 119.914 -0.680 0.000 2.823 66 V HA 0.796 4.915 4.120 -0.002 0.000 0.312 66 V C -0.519 175.466 176.094 -0.182 0.000 1.072 66 V CA -0.618 61.401 62.300 -0.468 0.000 0.937 66 V CB 1.426 32.962 31.823 -0.478 0.000 1.013 66 V HN 0.596 nan 8.190 nan 0.000 0.430 67 S N 3.011 118.666 115.700 -0.076 0.000 2.614 67 S HA 0.793 5.262 4.470 -0.002 0.000 0.288 67 S C -0.781 173.922 174.600 0.173 0.000 1.137 67 S CA -0.743 57.475 58.200 0.031 0.000 0.992 67 S CB 1.354 64.539 63.200 -0.025 0.000 1.026 67 S HN 1.223 nan 8.310 nan 0.000 0.486 68 R N 5.208 125.815 120.500 0.179 0.000 2.569 68 R HA 0.700 5.039 4.340 -0.002 0.000 0.293 68 R C -0.640 175.694 176.300 0.056 0.000 1.186 68 R CA -0.352 55.849 56.100 0.167 0.000 0.956 68 R CB 0.358 30.778 30.300 0.200 0.000 1.196 68 R HN 0.866 nan 8.270 nan 0.000 0.444 69 L N 2.001 123.247 121.223 0.037 0.000 7.861 69 L HA -0.137 4.201 4.340 -0.002 0.000 0.053 69 L C -1.355 175.531 176.870 0.026 0.000 2.207 69 L CA 0.374 55.241 54.840 0.045 0.000 1.014 69 L CB -0.390 41.719 42.059 0.084 0.000 3.221 69 L HN 0.821 nan 8.230 nan 0.000 1.306 70 N N 0.258 118.976 118.700 0.030 0.000 3.294 70 N HA 0.261 5.000 4.740 -0.002 0.000 0.355 70 N C 0.013 175.528 175.510 0.009 0.000 1.497 70 N CA -0.114 52.945 53.050 0.015 0.000 0.707 70 N CB 1.117 39.612 38.487 0.015 0.000 1.732 70 N HN 0.458 nan 8.380 nan 0.000 0.640 71 K N -0.057 120.343 120.400 0.001 0.000 2.116 71 K HA 0.131 4.450 4.320 -0.002 0.000 0.203 71 K C 1.957 178.557 176.600 0.001 0.000 1.052 71 K CA 0.639 56.921 56.287 -0.009 0.000 0.952 71 K CB 0.076 32.571 32.500 -0.007 0.000 0.729 71 K HN 0.362 nan 8.250 nan 0.000 0.446 72 R N 0.699 121.207 120.500 0.012 0.000 2.080 72 R HA -0.101 4.237 4.340 -0.002 0.000 0.236 72 R C 0.349 176.670 176.300 0.034 0.000 1.137 72 R CA 1.465 57.575 56.100 0.016 0.000 0.943 72 R CB -0.094 30.217 30.300 0.018 0.000 0.846 72 R HN 0.309 nan 8.270 nan 0.000 0.431 73 E N -0.864 119.373 120.200 0.063 0.000 2.232 73 E HA 0.360 4.709 4.350 -0.002 0.000 0.264 73 E C -1.302 175.431 176.600 0.222 0.000 0.973 73 E CA -0.691 55.777 56.400 0.113 0.000 0.849 73 E CB 1.595 31.353 29.700 0.097 0.000 1.198 73 E HN -0.087 nan 8.360 nan 0.000 0.407 74 F N 0.767 120.752 119.950 0.057 0.000 2.839 74 F HA 0.282 4.808 4.527 -0.002 0.000 0.344 74 F C -1.490 174.505 175.800 0.326 0.000 1.242 74 F CA -0.697 57.374 58.000 0.118 0.000 1.091 74 F CB 1.301 40.326 39.000 0.041 0.000 1.374 74 F HN 0.275 nan 8.300 nan 0.000 0.553 75 S N 5.811 121.521 115.700 0.016 0.000 2.489 75 S HA 0.709 5.178 4.470 -0.002 0.000 0.291 75 S C -1.101 173.230 174.600 -0.448 0.000 1.151 75 S CA -0.566 57.588 58.200 -0.077 0.000 1.082 75 S CB 1.738 64.895 63.200 -0.072 0.000 1.019 75 S HN 0.630 nan 8.310 nan 0.000 0.492 76 L N 3.219 123.984 121.223 -0.763 0.000 2.309 76 L HA 0.657 4.996 4.340 -0.002 0.000 0.282 76 L C -0.287 176.206 176.870 -0.628 0.000 1.036 76 L CA -0.259 53.941 54.840 -1.065 0.000 0.806 76 L CB 1.085 41.939 42.059 -2.010 0.000 1.220 76 L HN 0.634 nan 8.230 nan 0.000 0.429 77 R N 3.646 123.893 120.500 -0.422 0.000 2.534 77 R HA 0.675 5.014 4.340 -0.002 0.000 0.301 77 R C -1.589 174.599 176.300 -0.187 0.000 0.961 77 R CA -0.624 55.313 56.100 -0.272 0.000 0.871 77 R CB 1.185 31.358 30.300 -0.211 0.000 1.170 77 R HN 0.599 nan 8.270 nan 0.000 0.446 78 L N 5.450 126.561 121.223 -0.185 0.000 2.297 78 L HA 0.217 4.555 4.340 -0.002 0.000 0.277 78 L C 1.362 178.151 176.870 -0.135 0.000 1.040 78 L CA 0.000 54.739 54.840 -0.170 0.000 0.867 78 L CB 1.279 43.233 42.059 -0.175 0.000 1.244 78 L HN 0.717 nan 8.230 nan 0.000 0.433 79 E N 0.060 120.187 120.200 -0.121 0.000 2.072 79 E HA -0.084 4.264 4.350 -0.002 0.000 0.191 79 E C 0.401 176.955 176.600 -0.076 0.000 0.985 79 E CA 0.519 56.865 56.400 -0.089 0.000 0.801 79 E CB 0.175 29.830 29.700 -0.075 0.000 0.750 79 E HN 0.352 nan 8.360 nan 0.000 0.452 80 S N 0.150 115.798 115.700 -0.088 0.000 2.756 80 S HA 0.567 5.036 4.470 -0.002 0.000 0.303 80 S C -0.620 173.930 174.600 -0.082 0.000 1.135 80 S CA -0.320 57.839 58.200 -0.069 0.000 1.066 80 S CB 1.035 64.202 63.200 -0.054 0.000 1.008 80 S HN 0.457 nan 8.310 nan 0.000 0.482 81 A N 3.578 126.363 122.820 -0.058 0.000 2.425 81 A HA 0.811 5.130 4.320 -0.002 0.000 0.242 81 A C 0.383 177.952 177.584 -0.025 0.000 1.077 81 A CA 0.076 52.086 52.037 -0.045 0.000 0.781 81 A CB 0.243 19.235 19.000 -0.014 0.000 1.020 81 A HN 1.495 nan 8.150 nan 0.000 0.494 82 A N 2.079 124.894 122.820 -0.009 0.000 2.547 82 A HA 0.699 5.018 4.320 -0.002 0.000 0.297 82 A C -2.344 175.270 177.584 0.050 0.000 1.056 82 A CA -1.210 50.835 52.037 0.012 0.000 0.688 82 A CB 0.811 19.804 19.000 -0.011 0.000 1.282 82 A HN 0.415 nan 8.150 nan 0.000 0.400 83 P HA -0.220 nan 4.420 nan 0.000 0.217 83 P C 1.504 178.861 177.300 0.095 0.000 1.148 83 P CA 2.371 65.526 63.100 0.092 0.000 0.834 83 P CB 0.144 31.894 31.700 0.084 0.000 0.783 84 S N -1.748 113.999 115.700 0.077 0.000 2.555 84 S HA -0.087 4.382 4.470 -0.002 0.000 0.230 84 S C 1.639 176.309 174.600 0.117 0.000 0.978 84 S CA 0.551 58.802 58.200 0.085 0.000 0.934 84 S CB -0.813 62.426 63.200 0.067 0.000 0.766 84 S HN 0.292 nan 8.310 nan 0.000 0.533 85 Q N 0.815 120.694 119.800 0.132 0.000 2.384 85 Q HA 0.129 4.468 4.340 -0.002 0.000 0.207 85 Q C -0.183 175.978 176.000 0.268 0.000 0.904 85 Q CA 0.121 56.063 55.803 0.232 0.000 0.933 85 Q CB 0.020 28.855 28.738 0.161 0.000 1.077 85 Q HN 0.403 nan 8.270 nan 0.000 0.522 86 T N 1.601 116.264 114.554 0.182 0.000 2.738 86 T HA 0.126 4.475 4.350 -0.002 0.000 0.277 86 T C -0.076 174.692 174.700 0.115 0.000 0.981 86 T CA 0.497 62.697 62.100 0.168 0.000 1.211 86 T CB 0.191 69.151 68.868 0.153 0.000 0.932 86 T HN 0.077 nan 8.240 nan 0.000 0.522 87 S N 2.264 118.015 115.700 0.085 0.000 2.669 87 S HA 0.490 4.959 4.470 -0.002 0.000 0.266 87 S C -1.638 172.880 174.600 -0.137 0.000 1.149 87 S CA -0.778 57.368 58.200 -0.090 0.000 0.842 87 S CB 0.935 63.945 63.200 -0.317 0.000 1.160 87 S HN 0.370 nan 8.310 nan 0.000 0.487 88 V N 2.874 122.638 119.914 -0.249 0.000 2.357 88 V HA 0.503 4.622 4.120 -0.002 0.000 0.284 88 V C -1.452 174.428 176.094 -0.357 0.000 1.018 88 V CA -0.374 61.766 62.300 -0.266 0.000 0.841 88 V CB 0.637 32.325 31.823 -0.226 0.000 0.991 88 V HN 0.745 nan 8.190 nan 0.000 0.437 89 Y N 4.635 124.811 120.300 -0.206 0.000 2.320 89 Y HA 0.638 5.187 4.550 -0.002 0.000 0.334 89 Y C -0.233 175.614 175.900 -0.088 0.000 1.055 89 Y CA -0.559 57.543 58.100 0.003 0.000 1.143 89 Y CB 1.232 39.747 38.460 0.091 0.000 1.193 89 Y HN 0.492 nan 8.280 nan 0.000 0.477 90 F N 1.678 121.898 119.950 0.450 0.000 2.495 90 F HA 0.494 5.020 4.527 -0.001 0.000 0.327 90 F C -0.311 175.651 175.800 0.270 0.000 1.103 90 F CA -1.098 57.109 58.000 0.345 0.000 0.949 90 F CB 1.369 40.556 39.000 0.311 0.000 1.142 90 F HN 0.397 nan 8.300 nan 0.000 0.457 91 c N 3.535 122.239 118.600 0.173 0.000 2.303 91 c HA 0.914 5.483 4.570 -0.002 0.000 0.326 91 c C -0.263 173.785 174.090 -0.070 0.000 1.285 91 c CA -0.266 55.870 56.329 -0.322 0.000 1.675 91 c CB -0.940 41.139 42.510 -0.720 0.000 2.289 91 c HN 0.874 nan 8.230 nan 0.000 0.512 92 A N 4.027 126.820 122.820 -0.046 0.000 2.386 92 A HA 0.802 5.121 4.320 -0.002 0.000 0.311 92 A C -0.293 177.282 177.584 -0.014 0.000 1.068 92 A CA -0.260 51.656 52.037 -0.202 0.000 0.743 92 A CB 1.505 20.326 19.000 -0.300 0.000 1.258 92 A HN 0.960 nan 8.150 nan 0.000 0.429 93 S N 3.033 118.670 115.700 -0.104 0.000 2.440 93 S HA 0.454 4.923 4.470 -0.002 0.000 0.142 93 S C -2.982 171.592 174.600 -0.043 0.000 1.578 93 S CA -1.000 57.230 58.200 0.051 0.000 1.260 93 S CB 0.492 63.708 63.200 0.028 0.000 1.407 93 S HN 0.562 nan 8.310 nan 0.000 0.392 94 P HA 0.367 nan 4.420 nan 0.000 0.271 94 P C 0.370 177.168 177.300 -0.837 0.000 1.216 94 P CA 0.213 62.916 63.100 -0.662 0.000 0.771 94 P CB 1.076 32.555 31.700 -0.368 0.000 0.864 95 G N 1.381 109.257 108.800 -1.539 0.000 3.107 95 G HA2 0.452 4.411 3.960 -0.002 0.000 0.232 95 G HA3 0.452 4.411 3.960 -0.002 0.000 0.232 95 G C 0.472 175.144 174.900 -0.381 0.000 1.339 95 G CA -0.755 43.878 45.100 -0.777 0.000 1.033 95 G HN 0.367 nan 8.290 nan 0.000 0.567 96 L N 0.021 121.155 121.223 -0.148 0.000 2.298 96 L HA 0.291 4.630 4.340 -0.002 0.000 0.209 96 L C 2.003 178.881 176.870 0.015 0.000 1.084 96 L CA 0.832 55.638 54.840 -0.057 0.000 0.816 96 L CB 0.196 42.222 42.059 -0.055 0.000 0.967 96 L HN 0.455 nan 8.230 nan 0.000 0.460 97 A N 0.050 122.884 122.820 0.022 0.000 3.094 97 A HA 0.468 4.787 4.320 -0.002 0.000 0.288 97 A C 1.424 178.880 177.584 -0.212 0.000 1.519 97 A CA 0.175 52.102 52.037 -0.183 0.000 1.227 97 A CB -0.439 18.258 19.000 -0.504 0.000 1.175 97 A HN 0.316 nan 8.150 nan 0.000 0.568 98 G N 1.166 109.986 108.800 0.033 0.000 2.418 98 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 98 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 98 G C 1.227 176.020 174.900 -0.179 0.000 1.158 98 G CA 0.943 46.032 45.100 -0.019 0.000 0.771 98 G HN 0.737 nan 8.290 nan 0.000 0.545 99 E N 0.720 120.874 120.200 -0.077 0.000 2.455 99 E HA -0.155 4.194 4.350 -0.002 0.000 0.202 99 E C 0.755 177.429 176.600 0.124 0.000 1.045 99 E CA 0.764 57.184 56.400 0.033 0.000 0.872 99 E CB -0.553 29.217 29.700 0.117 0.000 0.792 99 E HN 0.803 nan 8.360 nan 0.000 0.542 100 Y N -1.563 118.697 120.300 -0.068 0.000 2.810 100 Y HA 0.613 5.161 4.550 -0.003 0.000 0.244 100 Y C -0.576 175.251 175.900 -0.120 0.000 1.092 100 Y CA -1.055 57.000 58.100 -0.075 0.000 1.130 100 Y CB -0.118 38.321 38.460 -0.035 0.000 1.219 100 Y HN -0.186 nan 8.280 nan 0.000 0.616 101 E N 1.080 121.063 120.200 -0.362 0.000 2.343 101 E HA 0.275 4.624 4.350 -0.002 0.000 0.278 101 E C -1.680 174.506 176.600 -0.690 0.000 0.910 101 E CA -1.181 54.929 56.400 -0.482 0.000 0.757 101 E CB 2.172 31.533 29.700 -0.566 0.000 1.218 101 E HN 0.099 nan 8.360 nan 0.000 0.435 102 Q N 2.043 121.587 119.800 -0.427 0.000 2.349 102 Q HA 0.189 4.528 4.340 -0.002 0.000 0.254 102 Q C -1.249 174.615 176.000 -0.227 0.000 0.980 102 Q CA 0.360 55.992 55.803 -0.285 0.000 0.924 102 Q CB 0.305 28.985 28.738 -0.097 0.000 1.209 102 Q HN 0.640 nan 8.270 nan 0.000 0.445 103 Y N 3.695 123.999 120.300 0.006 0.000 2.571 103 Y HA 0.345 4.893 4.550 -0.003 0.000 0.275 103 Y C -0.626 175.032 175.900 -0.403 0.000 1.179 103 Y CA -0.537 57.470 58.100 -0.156 0.000 1.242 103 Y CB 0.547 38.902 38.460 -0.174 0.000 1.126 103 Y HN 0.409 nan 8.280 nan 0.000 0.524 104 F N -0.454 119.534 119.950 0.064 0.000 2.569 104 F HA 0.567 5.093 4.527 -0.003 0.000 0.312 104 F C 0.709 176.554 175.800 0.076 0.000 1.109 104 F CA -1.468 56.561 58.000 0.049 0.000 0.919 104 F CB 1.302 40.264 39.000 -0.063 0.000 1.211 104 F HN -0.087 nan 8.300 nan 0.000 0.446 105 G N 1.878 110.858 108.800 0.299 0.000 2.636 105 G HA2 0.318 4.277 3.960 -0.002 0.000 0.246 105 G HA3 0.318 4.277 3.960 -0.002 0.000 0.246 105 G C -2.051 173.039 174.900 0.317 0.000 1.216 105 G CA -1.037 44.199 45.100 0.227 0.000 0.854 105 G HN 0.463 nan 8.290 nan 0.000 0.572 106 P HA 0.137 nan 4.420 nan 0.000 0.230 106 P C 0.869 178.217 177.300 0.080 0.000 1.158 106 P CA 1.306 64.490 63.100 0.141 0.000 0.769 106 P CB 0.072 31.795 31.700 0.039 0.000 0.807 107 G N -0.202 108.565 108.800 -0.054 0.000 2.777 107 G HA2 0.004 3.963 3.960 -0.002 0.000 0.686 107 G HA3 0.004 3.963 3.960 -0.002 0.000 0.686 107 G C -0.333 174.295 174.900 -0.453 0.000 1.177 107 G CA -0.459 44.299 45.100 -0.570 0.000 0.775 107 G HN 0.295 nan 8.290 nan 0.000 0.613 108 T N 0.146 114.461 114.554 -0.398 0.000 2.772 108 T HA 0.682 5.031 4.350 -0.002 0.000 0.288 108 T C 0.348 174.820 174.700 -0.381 0.000 0.994 108 T CA -0.837 61.041 62.100 -0.369 0.000 0.951 108 T CB 1.626 70.395 68.868 -0.165 0.000 0.933 108 T HN 0.703 nan 8.240 nan 0.000 0.447 109 R N 2.743 122.854 120.500 -0.648 0.000 2.401 109 R HA 0.445 4.784 4.340 -0.002 0.000 0.299 109 R C -0.736 175.357 176.300 -0.344 0.000 1.064 109 R CA -0.397 55.375 56.100 -0.546 0.000 1.000 109 R CB 0.759 30.572 30.300 -0.812 0.000 0.973 109 R HN 0.739 nan 8.270 nan 0.000 0.438 110 L N 1.919 123.104 121.223 -0.064 0.000 2.401 110 L HA 0.446 4.785 4.340 -0.002 0.000 0.266 110 L C -1.024 175.980 176.870 0.224 0.000 0.991 110 L CA -0.260 54.653 54.840 0.122 0.000 0.818 110 L CB 2.657 44.829 42.059 0.189 0.000 1.321 110 L HN 0.494 nan 8.230 nan 0.000 0.413 111 T N 3.337 118.043 114.554 0.254 0.000 2.949 111 T HA 0.421 4.769 4.350 -0.002 0.000 0.300 111 T C -1.012 173.780 174.700 0.153 0.000 0.988 111 T CA -0.335 61.870 62.100 0.175 0.000 0.993 111 T CB 1.655 70.538 68.868 0.024 0.000 0.984 111 T HN 0.229 nan 8.240 nan 0.000 0.442 112 V N 3.523 123.534 119.914 0.161 0.000 2.370 112 V HA 0.643 4.762 4.120 -0.002 0.000 0.279 112 V C 0.591 176.799 176.094 0.189 0.000 1.029 112 V CA -0.374 62.015 62.300 0.148 0.000 0.870 112 V CB 1.444 33.336 31.823 0.114 0.000 0.984 112 V HN 0.931 nan 8.190 nan 0.000 0.451 113 T N 2.352 117.027 114.554 0.201 0.000 2.942 113 T HA 0.393 4.741 4.350 -0.002 0.000 0.289 113 T C 0.762 175.546 174.700 0.141 0.000 1.044 113 T CA -0.318 61.924 62.100 0.237 0.000 1.023 113 T CB 2.126 71.222 68.868 0.380 0.000 1.123 113 T HN 0.778 nan 8.240 nan 0.000 0.512 114 E N 1.113 121.374 120.200 0.101 0.000 2.006 114 E HA 0.038 4.387 4.350 -0.002 0.000 0.192 114 E C 0.222 176.858 176.600 0.061 0.000 0.993 114 E CA 1.322 57.758 56.400 0.060 0.000 0.808 114 E CB 0.176 29.892 29.700 0.028 0.000 0.764 114 E HN 0.612 nan 8.360 nan 0.000 0.449 115 D N -1.424 119.015 120.400 0.065 0.000 2.433 115 D HA 0.160 4.799 4.640 -0.002 0.000 0.236 115 D C 0.447 176.818 176.300 0.119 0.000 1.026 115 D CA -0.419 53.624 54.000 0.071 0.000 0.884 115 D CB 1.467 42.293 40.800 0.043 0.000 1.384 115 D HN 0.074 nan 8.370 nan 0.000 0.477 116 L N 2.319 123.625 121.223 0.138 0.000 2.599 116 L HA -0.055 4.284 4.340 -0.002 0.000 0.230 116 L C 1.974 179.012 176.870 0.281 0.000 1.141 116 L CA 0.527 55.492 54.840 0.209 0.000 0.877 116 L CB -0.027 42.163 42.059 0.218 0.000 1.009 116 L HN 0.305 nan 8.230 nan 0.000 0.447 117 K N -0.995 119.515 120.400 0.182 0.000 2.486 117 K HA -0.073 4.246 4.320 -0.002 0.000 0.194 117 K C 1.081 177.737 176.600 0.093 0.000 1.033 117 K CA 1.094 57.476 56.287 0.158 0.000 1.004 117 K CB -0.309 32.190 32.500 -0.002 0.000 0.798 117 K HN 0.247 nan 8.250 nan 0.000 0.495 118 N N 0.205 118.980 118.700 0.126 0.000 2.467 118 N HA 0.027 4.765 4.740 -0.002 0.000 0.184 118 N C -0.839 174.846 175.510 0.291 0.000 1.106 118 N CA -0.070 53.069 53.050 0.149 0.000 0.892 118 N CB 0.409 38.858 38.487 -0.065 0.000 0.969 118 N HN -0.054 nan 8.380 nan 0.000 0.454 119 V N 1.823 121.867 119.914 0.217 0.000 2.508 119 V HA 0.122 4.241 4.120 -0.002 0.000 0.281 119 V C -0.505 175.538 176.094 -0.085 0.000 1.041 119 V CA 0.350 62.816 62.300 0.276 0.000 1.016 119 V CB -0.182 31.750 31.823 0.181 0.000 0.984 119 V HN 0.042 nan 8.190 nan 0.000 0.478 120 F N 6.301 126.406 119.950 0.259 0.000 2.547 120 F HA 0.552 5.077 4.527 -0.002 0.000 0.316 120 F C -2.227 173.425 175.800 -0.246 0.000 1.121 120 F CA -2.271 55.760 58.000 0.051 0.000 0.911 120 F CB 2.698 41.759 39.000 0.101 0.000 1.179 120 F HN 0.322 nan 8.300 nan 0.000 0.443 121 P HA 0.260 nan 4.420 nan 0.000 0.276 121 P C -2.813 174.222 177.300 -0.441 0.000 1.252 121 P CA -1.839 60.542 63.100 -1.198 0.000 0.802 121 P CB 0.570 31.782 31.700 -0.813 0.000 1.035 122 P HA 0.281 nan 4.420 nan 0.000 0.277 122 P C -0.610 176.653 177.300 -0.062 0.000 1.240 122 P CA -0.158 62.899 63.100 -0.072 0.000 0.798 122 P CB 0.849 32.403 31.700 -0.243 0.000 0.979 123 E N 0.355 120.573 120.200 0.031 0.000 2.156 123 E HA 0.372 4.720 4.350 -0.002 0.000 0.279 123 E C -0.804 175.806 176.600 0.016 0.000 0.965 123 E CA -0.862 55.545 56.400 0.011 0.000 0.789 123 E CB 1.267 30.987 29.700 0.033 0.000 1.098 123 E HN 0.154 nan 8.360 nan 0.000 0.397 124 V N 2.428 122.327 119.914 -0.024 0.000 2.357 124 V HA 0.644 4.763 4.120 -0.002 0.000 0.284 124 V C -0.273 175.792 176.094 -0.047 0.000 1.018 124 V CA -0.697 61.581 62.300 -0.037 0.000 0.841 124 V CB 1.261 33.033 31.823 -0.086 0.000 0.991 124 V HN 0.733 nan 8.190 nan 0.000 0.437 125 A N 4.560 127.358 122.820 -0.036 0.000 2.356 125 A HA 0.853 5.172 4.320 -0.002 0.000 0.310 125 A C -0.857 176.629 177.584 -0.164 0.000 1.075 125 A CA -0.585 51.361 52.037 -0.151 0.000 0.746 125 A CB 1.829 20.677 19.000 -0.255 0.000 1.221 125 A HN 0.594 nan 8.150 nan 0.000 0.443 126 V N 2.617 122.417 119.914 -0.191 0.000 2.439 126 V HA 0.425 4.544 4.120 -0.002 0.000 0.282 126 V C -0.914 175.056 176.094 -0.206 0.000 1.039 126 V CA -0.021 62.258 62.300 -0.035 0.000 0.913 126 V CB 0.757 32.639 31.823 0.099 0.000 0.983 126 V HN 0.686 nan 8.190 nan 0.000 0.460 127 F N 2.850 122.857 119.950 0.094 0.000 2.420 127 F HA 0.467 4.993 4.527 -0.002 0.000 0.342 127 F C 0.702 176.486 175.800 -0.027 0.000 1.113 127 F CA -0.610 57.415 58.000 0.041 0.000 1.059 127 F CB 1.169 40.185 39.000 0.026 0.000 1.128 127 F HN 0.464 nan 8.300 nan 0.000 0.475 128 E N 3.907 124.166 120.200 0.098 0.000 2.343 128 E HA 0.288 4.637 4.350 -0.002 0.000 0.269 128 E C -2.158 174.326 176.600 -0.194 0.000 1.047 128 E CA -1.809 54.532 56.400 -0.098 0.000 0.874 128 E CB 0.446 30.206 29.700 0.099 0.000 1.033 128 E HN 0.293 nan 8.360 nan 0.000 0.409 129 P HA -0.046 nan 4.420 nan 0.000 0.270 129 P C -0.886 176.301 177.300 -0.188 0.000 1.227 129 P CA -0.115 62.725 63.100 -0.433 0.000 0.788 129 P CB 0.543 31.753 31.700 -0.816 0.000 0.926 130 S N -1.070 114.562 115.700 -0.114 0.000 2.651 130 S HA 0.214 4.683 4.470 -0.002 0.000 0.291 130 S C 1.111 175.716 174.600 0.009 0.000 1.141 130 S CA -0.671 57.514 58.200 -0.026 0.000 1.027 130 S CB 1.481 64.666 63.200 -0.023 0.000 1.043 130 S HN 0.607 nan 8.310 nan 0.000 0.530 131 E N 1.415 121.640 120.200 0.042 0.000 2.070 131 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 131 E C 2.038 178.665 176.600 0.044 0.000 1.004 131 E CA 1.490 57.925 56.400 0.057 0.000 0.805 131 E CB -0.575 29.157 29.700 0.054 0.000 0.744 131 E HN 0.827 nan 8.360 nan 0.000 0.451 132 A N 1.474 124.308 122.820 0.023 0.000 1.865 132 A HA -0.262 4.056 4.320 -0.002 0.000 0.217 132 A C 2.155 179.766 177.584 0.045 0.000 1.191 132 A CA 1.840 53.887 52.037 0.016 0.000 0.623 132 A CB -0.739 18.249 19.000 -0.020 0.000 0.826 132 A HN 0.485 nan 8.150 nan 0.000 0.444 133 E N -0.303 119.911 120.200 0.024 0.000 2.051 133 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 133 E C 1.966 178.591 176.600 0.043 0.000 0.991 133 E CA 1.360 57.779 56.400 0.032 0.000 0.799 133 E CB -0.210 29.473 29.700 -0.027 0.000 0.748 133 E HN 0.675 nan 8.360 nan 0.000 0.449 134 I N 1.036 121.623 120.570 0.029 0.000 2.286 134 I HA -0.247 3.921 4.170 -0.002 0.000 0.248 134 I C 2.649 178.808 176.117 0.069 0.000 1.115 134 I CA 1.414 62.745 61.300 0.051 0.000 1.392 134 I CB -0.234 37.820 38.000 0.090 0.000 1.065 134 I HN 0.148 nan 8.210 nan 0.000 0.418 135 S N -1.098 114.650 115.700 0.080 0.000 2.478 135 S HA -0.150 4.319 4.470 -0.002 0.000 0.222 135 S C 1.912 176.574 174.600 0.105 0.000 1.008 135 S CA 0.522 58.771 58.200 0.082 0.000 0.928 135 S CB -0.341 62.905 63.200 0.077 0.000 0.781 135 S HN 0.493 nan 8.310 nan 0.000 0.518 136 H N 2.166 121.240 119.070 0.007 0.000 2.384 136 H HA 0.124 4.679 4.556 -0.002 0.000 0.300 136 H C 2.160 177.488 175.328 -0.001 0.000 1.057 136 H CA 2.141 58.190 56.048 0.002 0.000 1.370 136 H CB -0.122 29.637 29.762 -0.004 0.000 1.417 136 H HN 0.593 nan 8.280 nan 0.000 0.527 137 T N -3.263 111.269 114.554 -0.036 0.000 2.985 137 T HA 0.095 4.444 4.350 -0.002 0.000 0.254 137 T C 0.365 175.037 174.700 -0.046 0.000 1.021 137 T CA 0.055 62.099 62.100 -0.094 0.000 0.957 137 T CB 0.329 69.174 68.868 -0.039 0.000 1.047 137 T HN 0.232 nan 8.240 nan 0.000 0.511 138 Q N 0.759 120.554 119.800 -0.007 0.000 2.494 138 Q HA -0.116 4.223 4.340 -0.002 0.000 0.272 138 Q C -0.656 175.357 176.000 0.021 0.000 1.145 138 Q CA 1.045 56.858 55.803 0.016 0.000 0.943 138 Q CB -1.633 27.111 28.738 0.009 0.000 1.338 138 Q HN 0.655 nan 8.270 nan 0.000 0.492 139 K N -0.882 119.523 120.400 0.008 0.000 2.482 139 K HA 0.853 5.172 4.320 -0.002 0.000 0.257 139 K C -0.751 175.822 176.600 -0.045 0.000 0.969 139 K CA -0.344 55.937 56.287 -0.009 0.000 0.842 139 K CB 2.393 34.873 32.500 -0.034 0.000 1.359 139 K HN 0.046 nan 8.250 nan 0.000 0.441 140 A N 1.108 123.872 122.820 -0.094 0.000 2.353 140 A HA 0.558 4.877 4.320 -0.002 0.000 0.299 140 A C -0.846 176.555 177.584 -0.304 0.000 1.089 140 A CA -0.576 51.309 52.037 -0.254 0.000 0.736 140 A CB 1.008 19.777 19.000 -0.385 0.000 1.195 140 A HN 0.502 nan 8.150 nan 0.000 0.447 141 T N 3.204 117.572 114.554 -0.310 0.000 2.771 141 T HA 0.549 4.898 4.350 -0.002 0.000 0.281 141 T C -0.288 174.209 174.700 -0.338 0.000 0.982 141 T CA -0.108 61.824 62.100 -0.281 0.000 0.978 141 T CB 0.569 69.332 68.868 -0.175 0.000 0.930 141 T HN 0.418 nan 8.240 nan 0.000 0.447 142 L N 3.272 124.276 121.223 -0.365 0.000 2.307 142 L HA 0.623 4.962 4.340 -0.002 0.000 0.282 142 L C -0.257 176.591 176.870 -0.036 0.000 1.051 142 L CA -0.713 53.969 54.840 -0.263 0.000 0.804 142 L CB 1.428 43.269 42.059 -0.364 0.000 1.197 142 L HN 0.366 nan 8.230 nan 0.000 0.431 143 V N 1.523 121.535 119.914 0.163 0.000 2.495 143 V HA 0.376 4.494 4.120 -0.002 0.000 0.298 143 V C -0.480 175.905 176.094 0.485 0.000 1.031 143 V CA -0.685 61.785 62.300 0.284 0.000 0.871 143 V CB 1.794 33.698 31.823 0.136 0.000 0.988 143 V HN 0.887 nan 8.190 nan 0.000 0.432 144 c N 6.334 125.221 118.600 0.478 0.000 2.355 144 c HA 0.834 5.402 4.570 -0.002 0.000 0.332 144 c C -0.608 173.622 174.090 0.234 0.000 1.255 144 c CA -0.437 56.061 56.329 0.282 0.000 1.792 144 c CB 0.461 42.938 42.510 -0.056 0.000 2.300 144 c HN 0.818 nan 8.230 nan 0.000 0.515 145 L N 5.534 126.903 121.223 0.242 0.000 2.415 145 L HA 0.599 4.938 4.340 -0.002 0.000 0.268 145 L C 0.193 177.162 176.870 0.165 0.000 0.984 145 L CA 0.174 55.154 54.840 0.234 0.000 0.853 145 L CB 1.299 43.578 42.059 0.367 0.000 1.215 145 L HN 0.872 nan 8.230 nan 0.000 0.419 146 A N 2.692 125.598 122.820 0.143 0.000 2.269 146 A HA 0.745 5.064 4.320 -0.002 0.000 0.302 146 A C 0.102 177.881 177.584 0.325 0.000 1.266 146 A CA -0.112 52.010 52.037 0.142 0.000 0.894 146 A CB 0.067 19.072 19.000 0.007 0.000 1.147 146 A HN 0.624 nan 8.150 nan 0.000 0.537 147 T N -0.959 113.766 114.554 0.283 0.000 2.916 147 T HA 0.676 5.025 4.350 -0.002 0.000 0.292 147 T C 0.590 175.442 174.700 0.253 0.000 1.064 147 T CA -0.147 62.111 62.100 0.262 0.000 1.011 147 T CB 1.404 70.357 68.868 0.142 0.000 1.152 147 T HN 2.244 nan 8.240 nan 0.000 0.510 148 G N 1.414 110.279 108.800 0.108 0.000 2.350 148 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.298 148 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.298 148 G C -0.322 174.664 174.900 0.143 0.000 1.037 148 G CA 0.358 45.459 45.100 0.002 0.000 1.074 148 G HN 1.416 nan 8.290 nan 0.000 0.511 149 F N -1.086 118.947 119.950 0.139 0.000 2.551 149 F HA 0.849 5.374 4.527 -0.002 0.000 0.316 149 F C -0.697 175.398 175.800 0.491 0.000 1.089 149 F CA -2.798 55.359 58.000 0.262 0.000 0.915 149 F CB 1.618 40.737 39.000 0.199 0.000 1.186 149 F HN 0.223 nan 8.300 nan 0.000 0.456 150 Y N 4.487 125.130 120.300 0.571 0.000 2.399 150 Y HA 0.558 5.107 4.550 -0.002 0.000 0.327 150 Y C -2.976 173.220 175.900 0.494 0.000 1.111 150 Y CA -2.139 56.257 58.100 0.493 0.000 1.047 150 Y CB 2.626 41.304 38.460 0.362 0.000 1.259 150 Y HN 0.549 nan 8.280 nan 0.000 0.434 151 P HA 0.141 nan 4.420 nan 0.000 0.293 151 P C -0.627 176.554 177.300 -0.198 0.000 1.304 151 P CA -0.095 62.557 63.100 -0.746 0.000 0.767 151 P CB 0.946 31.959 31.700 -1.145 0.000 1.247 152 D N -1.877 118.310 120.400 -0.355 0.000 2.676 152 D HA 0.003 4.642 4.640 -0.002 0.000 0.239 152 D C -0.314 176.146 176.300 0.268 0.000 1.213 152 D CA -0.030 53.942 54.000 -0.046 0.000 0.835 152 D CB -1.324 39.051 40.800 -0.708 0.000 1.009 152 D HN 0.205 nan 8.370 nan 0.000 0.479 153 H N 0.460 119.540 119.070 0.017 0.000 2.821 153 H HA 0.438 4.993 4.556 -0.002 0.000 0.262 153 H C 0.306 175.502 175.328 -0.221 0.000 1.402 153 H CA -1.061 54.919 56.048 -0.114 0.000 1.293 153 H CB -0.006 29.620 29.762 -0.227 0.000 1.533 153 H HN 0.127 nan 8.280 nan 0.000 0.528 154 V N 0.048 119.974 119.914 0.019 0.000 3.114 154 V HA 0.661 4.780 4.120 -0.002 0.000 0.308 154 V C -0.314 175.795 176.094 0.026 0.000 1.168 154 V CA -1.120 61.148 62.300 -0.054 0.000 1.015 154 V CB 3.262 34.947 31.823 -0.229 0.000 1.050 154 V HN 0.416 nan 8.190 nan 0.000 0.433 155 E N 1.933 122.139 120.200 0.011 0.000 2.265 155 E HA 0.558 4.907 4.350 -0.002 0.000 0.262 155 E C -1.451 175.155 176.600 0.010 0.000 0.889 155 E CA -0.422 56.014 56.400 0.060 0.000 0.789 155 E CB 2.512 32.291 29.700 0.131 0.000 1.221 155 E HN 0.798 nan 8.360 nan 0.000 0.414 156 L N 3.456 124.681 121.223 0.003 0.000 2.276 156 L HA 0.476 4.815 4.340 -0.002 0.000 0.286 156 L C -0.894 175.943 176.870 -0.056 0.000 1.024 156 L CA -0.214 54.591 54.840 -0.059 0.000 0.826 156 L CB 0.675 42.685 42.059 -0.082 0.000 1.211 156 L HN 0.538 nan 8.230 nan 0.000 0.422 157 S N 2.461 118.126 115.700 -0.058 0.000 2.500 157 S HA 0.550 5.019 4.470 -0.002 0.000 0.301 157 S C -1.167 173.368 174.600 -0.109 0.000 1.092 157 S CA -0.772 57.388 58.200 -0.067 0.000 1.030 157 S CB 0.924 64.155 63.200 0.052 0.000 1.031 157 S HN 0.551 nan 8.310 nan 0.000 0.483 158 W N 1.468 122.668 121.300 -0.167 0.000 2.381 158 W HA 0.616 5.275 4.660 -0.002 0.000 0.329 158 W C -0.994 175.356 176.519 -0.282 0.000 1.157 158 W CA -0.231 57.065 57.345 -0.082 0.000 1.240 158 W CB 1.037 30.449 29.460 -0.080 0.000 1.199 158 W HN 0.688 nan 8.180 nan 0.000 0.579 159 W N 2.994 124.423 121.300 0.215 0.000 2.587 159 W HA 0.521 5.180 4.660 -0.001 0.000 0.324 159 W C -1.324 175.236 176.519 0.069 0.000 1.008 159 W CA -0.837 56.564 57.345 0.094 0.000 1.265 159 W CB 0.963 30.442 29.460 0.032 0.000 1.328 159 W HN -0.187 nan 8.180 nan 0.000 0.432 160 V N 5.002 125.026 119.914 0.184 0.000 2.347 160 V HA 0.212 4.331 4.120 -0.002 0.000 0.280 160 V C 0.146 176.274 176.094 0.057 0.000 1.021 160 V CA -0.917 61.413 62.300 0.050 0.000 0.847 160 V CB 1.055 32.919 31.823 0.068 0.000 0.990 160 V HN 0.680 nan 8.190 nan 0.000 0.444 161 N N 4.372 123.074 118.700 0.002 0.000 2.740 161 N HA -0.214 4.525 4.740 -0.002 0.000 0.248 161 N C 1.185 176.778 175.510 0.138 0.000 1.062 161 N CA 1.468 54.553 53.050 0.059 0.000 0.704 161 N CB -1.173 37.323 38.487 0.015 0.000 0.968 161 N HN 1.458 nan 8.380 nan 0.000 0.547 162 G N -1.513 107.424 108.800 0.228 0.000 2.179 162 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 162 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 162 G C -0.030 175.145 174.900 0.457 0.000 0.977 162 G CA 0.866 46.125 45.100 0.266 0.000 0.641 162 G HN 0.515 nan 8.290 nan 0.000 0.533 163 K N 0.708 121.330 120.400 0.370 0.000 2.292 163 K HA 0.414 4.733 4.320 -0.002 0.000 0.257 163 K C -0.132 176.444 176.600 -0.041 0.000 0.940 163 K CA -0.693 55.743 56.287 0.248 0.000 0.811 163 K CB 2.042 34.613 32.500 0.117 0.000 1.120 163 K HN 0.308 nan 8.250 nan 0.000 0.428 164 E N 2.978 122.812 120.200 -0.611 0.000 2.351 164 E HA 0.045 4.394 4.350 -0.002 0.000 0.266 164 E C -0.401 175.861 176.600 -0.564 0.000 1.031 164 E CA -0.513 55.187 56.400 -1.166 0.000 0.911 164 E CB 0.567 29.333 29.700 -1.557 0.000 0.986 164 E HN 0.339 nan 8.360 nan 0.000 0.446 165 V N 2.932 122.550 119.914 -0.492 0.000 2.612 165 V HA 0.342 4.460 4.120 -0.002 0.000 0.301 165 V C 0.313 176.112 176.094 -0.493 0.000 1.046 165 V CA -0.390 61.728 62.300 -0.302 0.000 0.946 165 V CB 1.644 33.385 31.823 -0.138 0.000 1.003 165 V HN 0.833 nan 8.190 nan 0.000 0.459 166 H N 1.122 120.145 119.070 -0.078 0.000 3.440 166 H HA 0.278 4.833 4.556 -0.002 0.000 0.259 166 H C 0.902 176.201 175.328 -0.048 0.000 1.120 166 H CA 0.509 56.527 56.048 -0.050 0.000 1.191 166 H CB 1.247 30.977 29.762 -0.053 0.000 1.537 166 H HN 0.709 nan 8.280 nan 0.000 0.547 167 S N -0.004 115.709 115.700 0.022 0.000 2.554 167 S HA 0.415 4.883 4.470 -0.002 0.000 0.278 167 S C 1.238 175.793 174.600 -0.076 0.000 1.242 167 S CA 0.513 58.698 58.200 -0.025 0.000 1.051 167 S CB 0.873 64.048 63.200 -0.041 0.000 0.986 167 S HN 0.640 nan 8.310 nan 0.000 0.502 168 G N 2.289 111.044 108.800 -0.075 0.000 2.179 168 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.257 168 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.257 168 G C -0.070 174.749 174.900 -0.136 0.000 1.010 168 G CA 0.366 45.401 45.100 -0.107 0.000 0.736 168 G HN 1.068 nan 8.290 nan 0.000 0.513 169 V N -0.926 118.938 119.914 -0.083 0.000 2.667 169 V HA 0.806 4.925 4.120 -0.002 0.000 0.308 169 V C 0.332 176.441 176.094 0.024 0.000 1.048 169 V CA -0.642 61.624 62.300 -0.055 0.000 0.928 169 V CB 2.139 33.967 31.823 0.008 0.000 1.004 169 V HN 0.529 nan 8.190 nan 0.000 0.444 170 C N 2.228 121.577 119.300 0.082 0.000 2.891 170 C HA 0.786 5.245 4.460 -0.002 0.000 0.342 170 C C -0.351 174.728 174.990 0.148 0.000 1.126 170 C CA -0.039 59.031 59.018 0.088 0.000 1.322 170 C CB 1.620 29.390 27.740 0.050 0.000 1.763 170 C HN 1.028 nan 8.230 nan 0.000 0.491 171 T N 3.358 117.985 114.554 0.121 0.000 3.032 171 T HA 0.300 4.649 4.350 -0.002 0.000 0.312 171 T C -1.313 173.446 174.700 0.099 0.000 1.078 171 T CA -0.542 61.634 62.100 0.126 0.000 1.028 171 T CB 1.363 70.306 68.868 0.125 0.000 1.091 171 T HN 0.658 nan 8.240 nan 0.000 0.457 172 D N 3.516 123.976 120.400 0.101 0.000 2.601 172 D HA 0.025 4.664 4.640 -0.002 0.000 0.229 172 D C -1.196 175.155 176.300 0.085 0.000 1.140 172 D CA -1.053 53.001 54.000 0.090 0.000 0.862 172 D CB 0.509 41.370 40.800 0.102 0.000 1.192 172 D HN 0.217 nan 8.370 nan 0.000 0.480 173 P HA -0.080 nan 4.420 nan 0.000 0.215 173 P C -0.100 177.245 177.300 0.075 0.000 1.157 173 P CA 1.232 64.371 63.100 0.065 0.000 0.868 173 P CB 0.403 32.134 31.700 0.052 0.000 0.788 174 E N -2.485 117.766 120.200 0.084 0.000 2.392 174 E HA 0.346 4.695 4.350 -0.002 0.000 0.279 174 E C -2.641 174.031 176.600 0.119 0.000 0.964 174 E CA -2.263 54.193 56.400 0.094 0.000 0.777 174 E CB 1.253 30.999 29.700 0.077 0.000 1.249 174 E HN -0.189 nan 8.360 nan 0.000 0.449 175 P HA -0.103 nan 4.420 nan 0.000 0.271 175 P C -1.201 176.219 177.300 0.200 0.000 1.197 175 P CA 0.106 63.325 63.100 0.198 0.000 0.777 175 P CB 0.365 32.157 31.700 0.154 0.000 0.827 176 L N 2.403 123.736 121.223 0.182 0.000 2.305 176 L HA 0.287 4.626 4.340 -0.002 0.000 0.284 176 L C 0.188 177.103 176.870 0.075 0.000 1.013 176 L CA -0.310 54.601 54.840 0.120 0.000 0.819 176 L CB 0.960 43.065 42.059 0.077 0.000 1.227 176 L HN 0.159 nan 8.230 nan 0.000 0.417 177 K N 4.189 124.607 120.400 0.030 0.000 2.412 177 K HA 0.061 4.379 4.320 -0.002 0.000 0.284 177 K C 0.594 177.121 176.600 -0.122 0.000 1.046 177 K CA 0.028 56.236 56.287 -0.133 0.000 0.999 177 K CB 0.869 33.295 32.500 -0.124 0.000 0.941 177 K HN 0.688 nan 8.250 nan 0.000 0.474 178 E N 1.938 122.031 120.200 -0.177 0.000 2.006 178 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 178 E C 0.002 176.533 176.600 -0.116 0.000 0.993 178 E CA 1.072 57.395 56.400 -0.129 0.000 0.808 178 E CB 0.224 29.837 29.700 -0.146 0.000 0.764 178 E HN 0.457 nan 8.360 nan 0.000 0.449 179 Q N 0.564 120.277 119.800 -0.146 0.000 2.506 179 Q HA 0.173 4.512 4.340 -0.002 0.000 0.242 179 Q C -2.123 173.810 176.000 -0.112 0.000 1.060 179 Q CA -1.688 54.047 55.803 -0.114 0.000 0.826 179 Q CB 1.287 29.957 28.738 -0.113 0.000 1.169 179 Q HN 0.141 nan 8.270 nan 0.000 0.521 180 P HA -0.041 nan 4.420 nan 0.000 0.229 180 P C 0.984 178.255 177.300 -0.049 0.000 1.160 180 P CA 0.735 63.794 63.100 -0.067 0.000 0.777 180 P CB 0.394 32.071 31.700 -0.040 0.000 0.814 181 A N 0.109 122.901 122.820 -0.047 0.000 1.873 181 A HA -0.052 4.267 4.320 -0.002 0.000 0.215 181 A C 1.155 178.718 177.584 -0.036 0.000 1.186 181 A CA 0.750 52.767 52.037 -0.034 0.000 0.616 181 A CB -1.409 17.572 19.000 -0.031 0.000 0.823 181 A HN 0.146 nan 8.150 nan 0.000 0.442 182 L N 0.185 121.375 121.223 -0.055 0.000 2.416 182 L HA 0.166 4.504 4.340 -0.002 0.000 0.272 182 L C 0.572 177.411 176.870 -0.052 0.000 1.161 182 L CA -0.338 54.466 54.840 -0.059 0.000 0.845 182 L CB 0.014 42.021 42.059 -0.087 0.000 1.119 182 L HN 0.179 nan 8.230 nan 0.000 0.464 183 N N 0.935 119.622 118.700 -0.022 0.000 2.515 183 N HA -0.091 4.647 4.740 -0.002 0.000 0.185 183 N C 0.030 175.570 175.510 0.051 0.000 1.109 183 N CA 0.528 53.592 53.050 0.022 0.000 0.903 183 N CB 0.109 38.622 38.487 0.043 0.000 0.969 183 N HN 0.698 nan 8.380 nan 0.000 0.450 184 D N -1.447 118.928 120.400 -0.042 0.000 2.891 184 D HA 0.067 4.706 4.640 -0.002 0.000 0.332 184 D C -0.443 175.645 176.300 -0.353 0.000 1.369 184 D CA -0.277 53.633 54.000 -0.149 0.000 0.827 184 D CB -0.325 40.301 40.800 -0.290 0.000 1.141 184 D HN -0.163 nan 8.370 nan 0.000 0.464 185 S N 0.511 116.073 115.700 -0.230 0.000 2.568 185 S HA 0.160 4.629 4.470 -0.002 0.000 0.282 185 S C 0.522 174.894 174.600 -0.381 0.000 1.338 185 S CA -0.424 57.592 58.200 -0.307 0.000 1.045 185 S CB 0.740 63.754 63.200 -0.311 0.000 0.873 185 S HN 0.210 nan 8.310 nan 0.000 0.516 186 R N 1.853 122.171 120.500 -0.304 0.000 2.594 186 R HA 0.279 4.618 4.340 -0.002 0.000 0.272 186 R C -0.865 175.166 176.300 -0.448 0.000 1.074 186 R CA 0.041 56.005 56.100 -0.226 0.000 1.105 186 R CB 0.352 30.526 30.300 -0.211 0.000 1.008 186 R HN 0.591 nan 8.270 nan 0.000 0.472 187 Y N -0.124 119.901 120.300 -0.458 0.000 2.488 187 Y HA 0.601 5.150 4.550 -0.002 0.000 0.325 187 Y C 0.266 175.719 175.900 -0.745 0.000 1.204 187 Y CA -0.825 56.890 58.100 -0.643 0.000 1.229 187 Y CB 1.808 39.795 38.460 -0.789 0.000 1.274 187 Y HN 0.582 nan 8.280 nan 0.000 0.493 188 A N 2.000 124.739 122.820 -0.135 0.000 2.422 188 A HA 0.758 5.077 4.320 -0.002 0.000 0.302 188 A C -2.151 175.590 177.584 0.261 0.000 1.041 188 A CA -0.588 51.515 52.037 0.110 0.000 0.708 188 A CB 1.345 20.387 19.000 0.072 0.000 1.257 188 A HN 0.648 nan 8.150 nan 0.000 0.414 189 L N 2.198 123.657 121.223 0.393 0.000 2.436 189 L HA 0.790 5.129 4.340 -0.002 0.000 0.268 189 L C -0.032 176.960 176.870 0.203 0.000 0.974 189 L CA 0.172 55.192 54.840 0.300 0.000 0.826 189 L CB 2.252 44.529 42.059 0.363 0.000 1.291 189 L HN 0.935 nan 8.230 nan 0.000 0.406 190 S N 2.664 118.457 115.700 0.155 0.000 2.607 190 S HA 0.935 5.404 4.470 -0.002 0.000 0.303 190 S C -0.632 174.056 174.600 0.147 0.000 1.086 190 S CA -0.490 57.794 58.200 0.139 0.000 0.995 190 S CB 1.859 65.124 63.200 0.108 0.000 1.084 190 S HN 0.829 nan 8.310 nan 0.000 0.507 191 S N 0.130 115.946 115.700 0.193 0.000 2.556 191 S HA 0.776 5.245 4.470 -0.002 0.000 0.271 191 S C -1.800 173.029 174.600 0.382 0.000 1.135 191 S CA -0.882 57.490 58.200 0.286 0.000 0.858 191 S CB 1.157 64.544 63.200 0.311 0.000 1.114 191 S HN 0.831 nan 8.310 nan 0.000 0.468 192 R N 1.312 122.005 120.500 0.322 0.000 2.628 192 R HA 0.728 5.066 4.340 -0.002 0.000 0.288 192 R C -1.596 174.628 176.300 -0.126 0.000 0.980 192 R CA -0.659 55.519 56.100 0.129 0.000 0.891 192 R CB 1.552 31.867 30.300 0.024 0.000 1.188 192 R HN 0.436 nan 8.270 nan 0.000 0.450 193 L N 1.382 122.289 121.223 -0.527 0.000 2.349 193 L HA 0.563 4.902 4.340 -0.002 0.000 0.278 193 L C -0.978 175.608 176.870 -0.473 0.000 0.996 193 L CA -0.406 53.971 54.840 -0.771 0.000 0.825 193 L CB 1.523 42.623 42.059 -1.599 0.000 1.243 193 L HN 0.615 nan 8.230 nan 0.000 0.412 194 R N 4.736 125.051 120.500 -0.308 0.000 2.310 194 R HA 0.729 5.068 4.340 -0.002 0.000 0.324 194 R C -0.865 175.332 176.300 -0.171 0.000 0.955 194 R CA -0.568 55.399 56.100 -0.222 0.000 0.830 194 R CB 1.177 31.384 30.300 -0.155 0.000 1.154 194 R HN 0.667 nan 8.270 nan 0.000 0.458 195 V N 0.861 120.697 119.914 -0.129 0.000 3.267 195 V HA 0.618 4.737 4.120 -0.002 0.000 0.317 195 V C 0.312 176.415 176.094 0.015 0.000 1.131 195 V CA -0.917 61.367 62.300 -0.027 0.000 1.031 195 V CB 1.503 33.452 31.823 0.210 0.000 1.159 195 V HN 0.828 nan 8.190 nan 0.000 0.454 196 S N 0.186 115.932 115.700 0.076 0.000 2.632 196 S HA 0.598 5.067 4.470 -0.002 0.000 0.267 196 S C 1.203 175.925 174.600 0.202 0.000 1.276 196 S CA 0.017 58.280 58.200 0.105 0.000 0.998 196 S CB 1.134 64.392 63.200 0.097 0.000 0.953 196 S HN 1.697 nan 8.310 nan 0.000 0.547 197 A N 1.593 124.508 122.820 0.160 0.000 1.902 197 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 197 A C 2.462 180.191 177.584 0.241 0.000 1.181 197 A CA 2.118 54.277 52.037 0.203 0.000 0.623 197 A CB -2.055 17.027 19.000 0.136 0.000 0.818 197 A HN 1.189 nan 8.150 nan 0.000 0.443 198 T N -3.084 111.588 114.554 0.196 0.000 2.746 198 T HA -0.194 4.155 4.350 -0.002 0.000 0.267 198 T C 1.769 176.601 174.700 0.221 0.000 1.039 198 T CA 1.519 63.722 62.100 0.172 0.000 1.142 198 T CB -0.647 68.305 68.868 0.141 0.000 0.866 198 T HN 0.319 nan 8.240 nan 0.000 0.444 199 F N 1.021 121.059 119.950 0.147 0.000 2.046 199 F HA -0.069 4.457 4.527 -0.002 0.000 0.297 199 F C 2.500 178.480 175.800 0.301 0.000 1.123 199 F CA 1.894 60.015 58.000 0.201 0.000 1.199 199 F CB -0.374 38.755 39.000 0.215 0.000 0.972 199 F HN 0.300 nan 8.300 nan 0.000 0.474 200 W N 1.358 122.812 121.300 0.256 0.000 2.350 200 W HA -0.252 4.407 4.660 -0.002 0.000 0.289 200 W C 1.750 178.303 176.519 0.057 0.000 1.215 200 W CA 1.683 59.076 57.345 0.080 0.000 1.236 200 W CB -0.533 28.899 29.460 -0.047 0.000 1.130 200 W HN 0.240 nan 8.180 nan 0.000 0.541 201 Q N 0.204 119.931 119.800 -0.123 0.000 2.369 201 Q HA -0.128 4.211 4.340 -0.002 0.000 0.206 201 Q C 0.639 176.508 176.000 -0.220 0.000 0.963 201 Q CA 0.436 56.089 55.803 -0.250 0.000 0.894 201 Q CB -0.337 28.380 28.738 -0.035 0.000 0.965 201 Q HN -0.003 nan 8.270 nan 0.000 0.475 202 N N 1.586 120.187 118.700 -0.166 0.000 2.399 202 N HA 0.009 4.748 4.740 -0.002 0.000 0.259 202 N C -1.975 173.449 175.510 -0.143 0.000 1.160 202 N CA -1.733 51.230 53.050 -0.146 0.000 0.946 202 N CB 1.022 39.406 38.487 -0.171 0.000 1.156 202 N HN -0.037 nan 8.380 nan 0.000 0.489 203 P HA -0.038 nan 4.420 nan 0.000 0.237 203 P C 0.894 178.254 177.300 0.100 0.000 1.178 203 P CA 0.489 63.579 63.100 -0.016 0.000 0.766 203 P CB 0.482 32.158 31.700 -0.040 0.000 0.876 204 R N -0.276 120.238 120.500 0.022 0.000 2.115 204 R HA 0.039 4.377 4.340 -0.002 0.000 0.230 204 R C 0.557 176.862 176.300 0.009 0.000 1.111 204 R CA 0.570 56.696 56.100 0.042 0.000 0.976 204 R CB -0.802 29.483 30.300 -0.024 0.000 0.870 204 R HN 0.275 nan 8.270 nan 0.000 0.445 205 N N 1.736 120.349 118.700 -0.145 0.000 2.475 205 N HA -0.060 4.678 4.740 -0.002 0.000 0.267 205 N C -0.411 174.825 175.510 -0.456 0.000 1.169 205 N CA 0.460 53.255 53.050 -0.425 0.000 0.947 205 N CB 0.409 38.450 38.487 -0.743 0.000 1.061 205 N HN 0.200 nan 8.380 nan 0.000 0.466 206 H N 3.393 122.021 119.070 -0.737 0.000 2.551 206 H HA 0.291 4.845 4.556 -0.002 0.000 0.321 206 H C -1.082 173.832 175.328 -0.691 0.000 1.028 206 H CA -0.508 55.045 56.048 -0.825 0.000 1.215 206 H CB 0.348 29.651 29.762 -0.766 0.000 1.414 206 H HN 0.287 nan 8.280 nan 0.000 0.480 207 F N 4.219 123.839 119.950 -0.551 0.000 2.458 207 F HA 0.476 5.002 4.527 -0.002 0.000 0.336 207 F C 0.386 176.015 175.800 -0.285 0.000 1.114 207 F CA -0.801 57.077 58.000 -0.203 0.000 0.987 207 F CB 1.608 40.654 39.000 0.076 0.000 1.130 207 F HN 0.392 nan 8.300 nan 0.000 0.458 208 R N 2.052 122.636 120.500 0.139 0.000 2.533 208 R HA 0.571 4.910 4.340 -0.002 0.000 0.288 208 R C -1.904 174.478 176.300 0.137 0.000 1.039 208 R CA -0.489 55.644 56.100 0.054 0.000 0.909 208 R CB 1.640 31.885 30.300 -0.092 0.000 1.195 208 R HN 0.892 nan 8.270 nan 0.000 0.438 209 c N 4.361 122.857 118.600 -0.172 0.000 2.273 209 c HA 0.419 4.988 4.570 -0.002 0.000 0.328 209 c C -0.307 173.609 174.090 -0.289 0.000 1.275 209 c CA -0.201 55.764 56.329 -0.607 0.000 1.704 209 c CB 0.778 42.705 42.510 -0.972 0.000 2.326 209 c HN 0.882 nan 8.230 nan 0.000 0.517 210 Q N 4.813 124.505 119.800 -0.180 0.000 2.322 210 Q HA 0.672 5.011 4.340 -0.002 0.000 0.265 210 Q C -1.646 174.289 176.000 -0.108 0.000 0.985 210 Q CA -0.456 55.293 55.803 -0.090 0.000 0.849 210 Q CB 1.620 30.368 28.738 0.017 0.000 1.274 210 Q HN 0.677 nan 8.270 nan 0.000 0.449 211 V N 4.036 123.872 119.914 -0.130 0.000 2.378 211 V HA 0.220 4.338 4.120 -0.002 0.000 0.288 211 V C -0.507 175.511 176.094 -0.126 0.000 1.016 211 V CA -0.762 61.456 62.300 -0.136 0.000 0.840 211 V CB 1.429 33.145 31.823 -0.179 0.000 0.994 211 V HN 0.770 nan 8.190 nan 0.000 0.431 212 Q N 4.230 123.958 119.800 -0.120 0.000 2.294 212 Q HA 0.422 4.761 4.340 -0.002 0.000 0.257 212 Q C -1.370 174.471 176.000 -0.265 0.000 0.955 212 Q CA 0.008 55.691 55.803 -0.200 0.000 0.936 212 Q CB 1.003 29.638 28.738 -0.171 0.000 1.188 212 Q HN 0.588 nan 8.270 nan 0.000 0.420 213 F N 4.758 124.425 119.950 -0.471 0.000 2.458 213 F HA 0.499 5.025 4.527 -0.002 0.000 0.336 213 F C -1.582 173.884 175.800 -0.557 0.000 1.114 213 F CA -0.807 56.946 58.000 -0.412 0.000 0.987 213 F CB 0.958 39.796 39.000 -0.270 0.000 1.130 213 F HN 0.545 nan 8.300 nan 0.000 0.458 214 Y N 4.768 124.433 120.300 -1.058 0.000 2.328 214 Y HA 0.632 5.181 4.550 -0.002 0.000 0.337 214 Y C 0.553 175.855 175.900 -0.997 0.000 0.966 214 Y CA -0.109 57.512 58.100 -0.797 0.000 1.136 214 Y CB 1.611 39.637 38.460 -0.723 0.000 1.170 214 Y HN 0.769 nan 8.280 nan 0.000 0.470 215 G N 1.707 110.297 108.800 -0.351 0.000 3.481 215 G HA2 0.348 4.307 3.960 -0.002 0.000 0.180 215 G HA3 0.348 4.307 3.960 -0.002 0.000 0.180 215 G C -1.339 173.571 174.900 0.017 0.000 1.345 215 G CA -0.550 44.480 45.100 -0.115 0.000 1.104 215 G HN 0.240 nan 8.290 nan 0.000 0.749 216 L N 1.673 122.919 121.223 0.038 0.000 2.357 216 L HA 0.624 4.962 4.340 -0.002 0.000 0.273 216 L C 1.102 177.979 176.870 0.011 0.000 1.080 216 L CA -0.072 54.779 54.840 0.018 0.000 0.803 216 L CB 1.646 43.690 42.059 -0.025 0.000 1.174 216 L HN 0.684 nan 8.230 nan 0.000 0.443 217 S N 0.712 116.425 115.700 0.023 0.000 2.702 217 S HA 0.438 4.906 4.470 -0.002 0.000 0.272 217 S C 0.465 175.076 174.600 0.018 0.000 1.068 217 S CA -0.401 57.811 58.200 0.020 0.000 0.964 217 S CB 0.534 63.753 63.200 0.032 0.000 1.307 217 S HN 0.455 nan 8.310 nan 0.000 0.567 218 E N 0.549 120.761 120.200 0.020 0.000 2.394 218 E HA 0.376 4.724 4.350 -0.002 0.000 0.191 218 E C -0.429 176.188 176.600 0.027 0.000 1.044 218 E CA -0.039 56.374 56.400 0.022 0.000 0.939 218 E CB -0.439 29.271 29.700 0.016 0.000 1.089 218 E HN 0.464 nan 8.360 nan 0.000 0.456 219 N N 0.761 119.480 118.700 0.032 0.000 2.321 219 N HA 0.099 4.838 4.740 -0.002 0.000 0.242 219 N C -1.168 174.369 175.510 0.046 0.000 1.141 219 N CA 0.046 53.117 53.050 0.034 0.000 0.864 219 N CB 0.543 39.048 38.487 0.030 0.000 1.100 219 N HN 0.004 nan 8.380 nan 0.000 0.510 220 D N -0.113 120.320 120.400 0.055 0.000 2.732 220 D HA 0.289 4.928 4.640 -0.002 0.000 0.229 220 D C -0.329 176.032 176.300 0.102 0.000 1.152 220 D CA -0.288 53.761 54.000 0.081 0.000 0.854 220 D CB 2.010 42.862 40.800 0.086 0.000 1.590 220 D HN 0.032 nan 8.370 nan 0.000 0.468 221 E N 0.559 120.839 120.200 0.133 0.000 2.281 221 E HA 0.526 4.874 4.350 -0.002 0.000 0.262 221 E C -0.790 175.977 176.600 0.278 0.000 0.933 221 E CA -0.986 55.507 56.400 0.154 0.000 0.809 221 E CB 2.873 32.627 29.700 0.090 0.000 1.242 221 E HN 0.320 nan 8.360 nan 0.000 0.418 222 W N 2.381 123.678 121.300 -0.005 0.000 2.957 222 W HA 0.132 4.791 4.660 -0.002 0.000 0.327 222 W C -1.102 175.410 176.519 -0.012 0.000 1.039 222 W CA -0.540 56.797 57.345 -0.012 0.000 1.257 222 W CB 1.629 31.080 29.460 -0.016 0.000 1.238 222 W HN 0.579 nan 8.180 nan 0.000 0.406 223 T N 1.586 115.909 114.554 -0.386 0.000 3.350 223 T HA 0.344 4.693 4.350 -0.002 0.000 0.246 223 T C -0.284 174.137 174.700 -0.465 0.000 1.284 223 T CA -0.293 61.626 62.100 -0.302 0.000 1.329 223 T CB 0.661 69.429 68.868 -0.168 0.000 1.033 223 T HN 0.292 nan 8.240 nan 0.000 0.632 224 Q N 0.414 119.780 119.800 -0.724 0.000 2.416 224 Q HA 0.445 4.783 4.340 -0.002 0.000 0.279 224 Q C -0.048 175.879 176.000 -0.122 0.000 1.101 224 Q CA -0.938 54.562 55.803 -0.503 0.000 0.830 224 Q CB 1.548 29.819 28.738 -0.778 0.000 1.402 224 Q HN 0.092 nan 8.270 nan 0.000 0.445 225 D N 0.583 120.964 120.400 -0.032 0.000 2.144 225 D HA -0.080 4.558 4.640 -0.002 0.000 0.200 225 D C 0.502 176.878 176.300 0.126 0.000 0.978 225 D CA 0.919 54.946 54.000 0.046 0.000 0.833 225 D CB 0.268 41.085 40.800 0.028 0.000 0.961 225 D HN 0.455 nan 8.370 nan 0.000 0.470 226 R N 0.732 121.347 120.500 0.192 0.000 2.707 226 R HA 0.521 4.860 4.340 -0.002 0.000 0.270 226 R C 0.153 176.667 176.300 0.356 0.000 1.083 226 R CA -0.548 55.696 56.100 0.239 0.000 1.182 226 R CB 0.500 30.948 30.300 0.248 0.000 1.084 226 R HN -0.152 nan 8.270 nan 0.000 0.528 227 A N 1.401 124.315 122.820 0.157 0.000 2.351 227 A HA 0.131 4.450 4.320 -0.002 0.000 0.257 227 A C -0.085 177.305 177.584 -0.324 0.000 1.087 227 A CA -0.538 51.516 52.037 0.028 0.000 0.798 227 A CB 0.279 19.257 19.000 -0.036 0.000 1.033 227 A HN 0.759 nan 8.150 nan 0.000 0.488 228 K N 1.902 121.959 120.400 -0.572 0.000 2.430 228 K HA 0.124 4.443 4.320 -0.002 0.000 0.280 228 K C -2.163 174.013 176.600 -0.707 0.000 1.063 228 K CA -1.102 54.518 56.287 -1.112 0.000 1.071 228 K CB 0.274 32.460 32.500 -0.523 0.000 0.899 228 K HN 0.319 nan 8.250 nan 0.000 0.473 229 P HA 0.011 nan 4.420 nan 0.000 0.220 229 P C -0.132 177.079 177.300 -0.149 0.000 1.806 229 P CA -0.384 62.466 63.100 -0.417 0.000 0.976 229 P CB -0.136 31.310 31.700 -0.423 0.000 1.952 230 V N -1.001 118.830 119.914 -0.140 0.000 3.546 230 V HA 0.311 4.430 4.120 -0.002 0.000 0.296 230 V C 0.578 176.715 176.094 0.072 0.000 1.082 230 V CA -0.200 62.077 62.300 -0.039 0.000 1.086 230 V CB -0.585 31.196 31.823 -0.070 0.000 1.174 230 V HN 0.129 nan 8.190 nan 0.000 0.464 231 T N 3.741 118.303 114.554 0.013 0.000 2.853 231 T HA 0.410 4.759 4.350 -0.002 0.000 0.298 231 T C -0.049 174.613 174.700 -0.063 0.000 0.978 231 T CA 0.229 62.297 62.100 -0.052 0.000 1.152 231 T CB -0.344 68.452 68.868 -0.121 0.000 0.914 231 T HN 1.012 nan 8.240 nan 0.000 0.539 232 Q N 2.303 122.063 119.800 -0.068 0.000 2.575 232 Q HA 0.548 4.887 4.340 -0.002 0.000 0.290 232 Q C -1.761 174.168 176.000 -0.118 0.000 0.963 232 Q CA -1.026 54.725 55.803 -0.087 0.000 0.783 232 Q CB 1.279 29.976 28.738 -0.069 0.000 1.467 232 Q HN 0.502 nan 8.270 nan 0.000 0.402 233 I N 1.764 122.260 120.570 -0.123 0.000 2.355 233 I HA 0.368 4.537 4.170 -0.002 0.000 0.288 233 I C -0.846 175.201 176.117 -0.118 0.000 0.999 233 I CA -1.080 60.142 61.300 -0.130 0.000 1.163 233 I CB 1.911 39.827 38.000 -0.140 0.000 1.316 233 I HN 0.379 nan 8.210 nan 0.000 0.454 234 V N 5.430 125.272 119.914 -0.120 0.000 2.370 234 V HA 0.394 4.513 4.120 -0.002 0.000 0.283 234 V C 0.123 176.150 176.094 -0.113 0.000 1.023 234 V CA -0.320 61.912 62.300 -0.114 0.000 0.857 234 V CB 1.335 33.082 31.823 -0.127 0.000 0.985 234 V HN 0.702 nan 8.190 nan 0.000 0.443 235 S N 2.979 118.621 115.700 -0.097 0.000 2.537 235 S HA 0.895 5.364 4.470 -0.002 0.000 0.301 235 S C -0.051 174.506 174.600 -0.072 0.000 1.092 235 S CA -0.424 57.719 58.200 -0.096 0.000 1.048 235 S CB 1.902 65.048 63.200 -0.090 0.000 1.053 235 S HN 1.060 nan 8.310 nan 0.000 0.501 236 A N 2.111 124.882 122.820 -0.082 0.000 2.401 236 A HA 0.848 5.166 4.320 -0.002 0.000 0.310 236 A C -0.672 176.898 177.584 -0.024 0.000 1.075 236 A CA -0.755 51.253 52.037 -0.049 0.000 0.746 236 A CB 1.220 20.178 19.000 -0.070 0.000 1.277 236 A HN 0.861 nan 8.150 nan 0.000 0.425 237 E N 0.096 120.313 120.200 0.029 0.000 2.433 237 E HA 0.806 5.154 4.350 -0.002 0.000 0.278 237 E C -0.948 175.725 176.600 0.121 0.000 0.976 237 E CA -0.953 55.461 56.400 0.024 0.000 0.793 237 E CB 2.064 31.742 29.700 -0.037 0.000 1.311 237 E HN 1.437 nan 8.360 nan 0.000 0.460 238 A N 0.994 123.885 122.820 0.119 0.000 2.574 238 A HA 0.512 4.831 4.320 -0.002 0.000 0.297 238 A C -1.768 176.005 177.584 0.315 0.000 1.062 238 A CA -0.809 51.416 52.037 0.313 0.000 0.686 238 A CB 1.167 20.380 19.000 0.355 0.000 1.285 238 A HN 0.581 nan 8.150 nan 0.000 0.403 239 W N 1.207 122.668 121.300 0.268 0.000 2.436 239 W HA 0.505 5.164 4.660 -0.002 0.000 0.347 239 W C 0.936 177.477 176.519 0.037 0.000 1.136 239 W CA 0.087 57.563 57.345 0.219 0.000 1.286 239 W CB 1.743 31.268 29.460 0.108 0.000 1.253 239 W HN 1.122 nan 8.180 nan 0.000 0.617 240 G N 1.746 110.657 108.800 0.184 0.000 2.690 240 G HA2 0.276 4.234 3.960 -0.002 0.000 0.239 240 G HA3 0.276 4.234 3.960 -0.002 0.000 0.239 240 G C -0.797 173.798 174.900 -0.508 0.000 1.233 240 G CA -0.182 44.696 45.100 -0.370 0.000 0.847 240 G HN 0.481 nan 8.290 nan 0.000 0.588 241 R N -0.330 119.637 120.500 -0.889 0.000 2.561 241 R HA 0.474 4.813 4.340 -0.002 0.000 0.266 241 R C -0.380 175.672 176.300 -0.413 0.000 1.091 241 R CA -0.568 55.219 56.100 -0.522 0.000 0.927 241 R CB 1.565 31.610 30.300 -0.425 0.000 1.240 241 R HN 0.658 nan 8.270 nan 0.000 0.449 242 A N 3.703 126.414 122.820 -0.182 0.000 3.202 242 A HA 0.249 4.568 4.320 -0.002 0.000 0.258 242 A C -0.256 177.322 177.584 -0.010 0.000 1.572 242 A CA -0.017 51.971 52.037 -0.081 0.000 1.241 242 A CB -0.476 18.494 19.000 -0.050 0.000 1.127 242 A HN 0.861 nan 8.150 nan 0.000 0.648 243 D N 0.000 120.419 120.400 0.031 0.000 6.856 243 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 243 D CA 0.000 54.060 54.000 0.100 0.000 0.868 243 D CB 0.000 40.873 40.800 0.121 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683