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 3hpy_1_B DATA FIRST_RESID 2 DATA SEQUENCE AMTGVLRPGH AQVRVLNLEE GIHFYRNVLG LVETGRDDQG RVYFKCWDER DATA SEQUENCE DHSCYIIREA DTAGIDFFGF KVLDKATLEK LDADLQAYGL TTTRIPAGEM DATA SEQUENCE LETGERVRFE LPSGHLIELY AEKTCVGNGI SEVNPAPWNA QREHGIAPIQ DATA SEQUENCE LDHCLLYGPN IAEVQKIFTE VLGFYLVERV LSPDGDSDMG IWLSCSHKVH DATA SEQUENCE DIAFVEYPEK GKLHHCSFLL ESWEQVLRAG DIMSMNEVNV DIGPTRHGVT DATA SEQUENCE RGCTIYAWDP SGNRFETFMG GYHPYPDYEP LSWTYDNF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 M N 2.276 121.905 119.600 0.047 0.000 2.113 3 M HA 0.544 5.026 4.480 0.004 0.000 0.352 3 M C 0.297 176.603 176.300 0.009 0.000 1.170 3 M CA 0.299 55.616 55.300 0.029 0.000 1.053 3 M CB 0.550 33.163 32.600 0.022 0.000 1.601 3 M HN 0.984 nan 8.290 nan 0.000 0.459 4 T N 1.405 115.957 114.554 -0.003 0.000 2.716 4 T HA 0.799 5.152 4.350 0.004 0.000 0.286 4 T C 0.500 175.184 174.700 -0.026 0.000 1.052 4 T CA 0.682 62.777 62.100 -0.008 0.000 1.024 4 T CB 1.410 70.278 68.868 -0.001 0.000 1.349 4 T HN 0.936 nan 8.240 nan 0.000 0.525 5 G N 0.584 109.370 108.800 -0.023 0.000 2.583 5 G HA2 -0.230 3.732 3.960 0.004 0.000 0.292 5 G HA3 -0.230 3.732 3.960 0.004 0.000 0.292 5 G C -0.220 174.653 174.900 -0.046 0.000 1.203 5 G CA 0.068 45.149 45.100 -0.032 0.000 0.987 5 G HN 1.368 nan 8.290 nan 0.000 0.554 6 V N 2.231 122.101 119.914 -0.074 0.000 2.488 6 V HA 0.411 4.534 4.120 0.004 0.000 0.277 6 V C 1.673 177.701 176.094 -0.111 0.000 1.046 6 V CA 0.446 62.700 62.300 -0.077 0.000 0.986 6 V CB 1.170 32.930 31.823 -0.105 0.000 0.989 6 V HN 0.614 nan 8.190 nan 0.000 0.475 7 L N 4.542 125.734 121.223 -0.050 0.000 2.200 7 L HA 0.309 4.652 4.340 0.004 0.000 0.200 7 L C 0.937 177.797 176.870 -0.017 0.000 1.072 7 L CA 0.667 55.478 54.840 -0.049 0.000 0.787 7 L CB 0.017 42.054 42.059 -0.036 0.000 0.957 7 L HN 0.814 nan 8.230 nan 0.000 0.459 8 R N -2.196 118.351 120.500 0.079 0.000 2.765 8 R HA 0.364 4.706 4.340 0.004 0.000 0.277 8 R C -3.076 173.361 176.300 0.228 0.000 1.028 8 R CA -1.614 54.575 56.100 0.148 0.000 0.860 8 R CB 0.017 30.340 30.300 0.039 0.000 1.270 8 R HN -0.369 nan 8.270 nan 0.000 0.484 9 P HA 0.054 nan 4.420 nan 0.000 0.264 9 P C -0.034 177.118 177.300 -0.246 0.000 1.193 9 P CA 0.518 63.487 63.100 -0.218 0.000 0.763 9 P CB 1.011 32.695 31.700 -0.028 0.000 0.810 10 G N 2.269 110.823 108.800 -0.409 0.000 2.641 10 G HA2 0.075 4.037 3.960 0.004 0.000 0.207 10 G HA3 0.075 4.037 3.960 0.004 0.000 0.207 10 G C 0.076 174.918 174.900 -0.097 0.000 1.137 10 G CA 0.348 45.376 45.100 -0.121 0.000 0.824 10 G HN 0.726 nan 8.290 nan 0.000 0.547 11 H N -2.230 116.656 119.070 -0.306 0.000 3.024 11 H HA 0.644 5.201 4.556 0.003 0.000 0.324 11 H C -1.736 173.254 175.328 -0.563 0.000 1.347 11 H CA -0.642 55.225 56.048 -0.303 0.000 1.182 11 H CB 1.252 30.940 29.762 -0.123 0.000 1.889 11 H HN 0.274 nan 8.280 nan 0.000 0.528 12 A N 1.989 124.681 122.820 -0.212 0.000 2.359 12 A HA 0.365 4.687 4.320 0.004 0.000 0.303 12 A C -0.750 176.551 177.584 -0.471 0.000 1.066 12 A CA -0.751 51.132 52.037 -0.256 0.000 0.730 12 A CB 2.112 21.108 19.000 -0.007 0.000 1.211 12 A HN 0.681 nan 8.150 nan 0.000 0.439 13 Q N 2.287 121.694 119.800 -0.654 0.000 2.347 13 Q HA 0.613 4.955 4.340 0.004 0.000 0.262 13 Q C -1.502 174.137 176.000 -0.601 0.000 0.980 13 Q CA -0.351 54.965 55.803 -0.813 0.000 0.867 13 Q CB 1.323 29.280 28.738 -1.302 0.000 1.242 13 Q HN 0.553 nan 8.270 nan 0.000 0.453 14 V N 4.181 123.782 119.914 -0.521 0.000 2.667 14 V HA 0.526 4.649 4.120 0.004 0.000 0.308 14 V C -0.220 175.750 176.094 -0.207 0.000 1.048 14 V CA -0.848 61.267 62.300 -0.308 0.000 0.928 14 V CB 1.995 33.667 31.823 -0.251 0.000 1.004 14 V HN 0.792 nan 8.190 nan 0.000 0.444 15 R N 1.958 122.393 120.500 -0.108 0.000 2.349 15 R HA 0.682 5.024 4.340 0.004 0.000 0.299 15 R C -0.866 175.429 176.300 -0.008 0.000 1.027 15 R CA -0.433 55.633 56.100 -0.058 0.000 0.958 15 R CB 1.702 31.980 30.300 -0.038 0.000 1.047 15 R HN 0.640 nan 8.270 nan 0.000 0.468 16 V N 0.832 120.753 119.914 0.011 0.000 2.680 16 V HA 0.344 4.466 4.120 0.004 0.000 0.309 16 V C 0.746 176.857 176.094 0.028 0.000 1.052 16 V CA -0.934 61.392 62.300 0.042 0.000 0.908 16 V CB 1.734 33.612 31.823 0.091 0.000 1.001 16 V HN 0.743 nan 8.190 nan 0.000 0.431 17 L N 1.632 122.867 121.223 0.020 0.000 2.395 17 L HA 0.286 4.629 4.340 0.004 0.000 0.218 17 L C 1.060 177.943 176.870 0.021 0.000 1.130 17 L CA 1.054 55.901 54.840 0.012 0.000 0.826 17 L CB -0.221 41.837 42.059 -0.002 0.000 0.941 17 L HN 0.938 nan 8.230 nan 0.000 0.451 18 N N -0.118 118.603 118.700 0.035 0.000 2.607 18 N HA 0.124 4.866 4.740 0.004 0.000 0.271 18 N C 0.474 176.029 175.510 0.076 0.000 1.142 18 N CA -0.299 52.779 53.050 0.047 0.000 0.810 18 N CB 1.195 39.706 38.487 0.040 0.000 1.306 18 N HN -0.091 nan 8.380 nan 0.000 0.536 19 L N 3.335 124.604 121.223 0.077 0.000 2.042 19 L HA -0.070 4.272 4.340 0.004 0.000 0.210 19 L C 2.119 179.069 176.870 0.133 0.000 1.076 19 L CA 2.027 56.930 54.840 0.106 0.000 0.749 19 L CB -0.470 41.640 42.059 0.084 0.000 0.893 19 L HN 0.664 nan 8.230 nan 0.000 0.432 20 E N 0.167 120.431 120.200 0.106 0.000 2.023 20 E HA -0.256 4.096 4.350 0.004 0.000 0.196 20 E C 2.112 178.808 176.600 0.159 0.000 1.003 20 E CA 2.064 58.532 56.400 0.113 0.000 0.809 20 E CB -0.244 29.501 29.700 0.075 0.000 0.755 20 E HN 0.632 nan 8.360 nan 0.000 0.449 21 E N -0.894 119.393 120.200 0.145 0.000 2.153 21 E HA -0.127 4.226 4.350 0.004 0.000 0.194 21 E C 2.020 178.739 176.600 0.198 0.000 0.988 21 E CA 0.752 57.260 56.400 0.181 0.000 0.811 21 E CB -0.256 29.511 29.700 0.111 0.000 0.746 21 E HN 0.433 nan 8.360 nan 0.000 0.466 22 G N 1.510 110.428 108.800 0.196 0.000 2.421 22 G HA2 -0.234 3.729 3.960 0.004 0.000 0.216 22 G HA3 -0.234 3.729 3.960 0.004 0.000 0.216 22 G C 1.605 176.741 174.900 0.394 0.000 1.171 22 G CA 0.549 45.819 45.100 0.284 0.000 0.775 22 G HN 0.119 nan 8.290 nan 0.000 0.543 23 I N -0.166 120.624 120.570 0.368 0.000 2.226 23 I HA -0.205 3.967 4.170 0.004 0.000 0.245 23 I C 2.487 178.826 176.117 0.370 0.000 1.100 23 I CA 1.469 63.038 61.300 0.449 0.000 1.374 23 I CB -0.473 37.741 38.000 0.357 0.000 1.057 23 I HN 0.316 nan 8.210 nan 0.000 0.413 24 H N 0.623 119.804 119.070 0.184 0.000 2.290 24 H HA -0.277 4.282 4.556 0.004 0.000 0.298 24 H C 2.335 177.704 175.328 0.069 0.000 1.087 24 H CA 2.128 58.248 56.048 0.119 0.000 1.291 24 H CB -0.088 29.733 29.762 0.098 0.000 1.369 24 H HN 0.300 nan 8.280 nan 0.000 0.492 25 F N 0.694 120.514 119.950 -0.217 0.000 2.134 25 F HA -0.238 4.291 4.527 0.004 0.000 0.299 25 F C 1.753 177.243 175.800 -0.517 0.000 1.097 25 F CA 1.354 59.075 58.000 -0.465 0.000 1.264 25 F CB -0.513 38.176 39.000 -0.519 0.000 1.001 25 F HN 0.152 nan 8.300 nan 0.000 0.479 26 Y N -0.283 119.906 120.300 -0.185 0.000 2.373 26 Y HA -0.063 4.490 4.550 0.005 0.000 0.293 26 Y C 2.488 178.069 175.900 -0.532 0.000 1.129 26 Y CA 1.316 59.092 58.100 -0.540 0.000 1.226 26 Y CB -0.492 37.498 38.460 -0.784 0.000 1.000 26 Y HN -0.002 nan 8.280 nan 0.000 0.549 27 R N 0.255 120.684 120.500 -0.117 0.000 2.140 27 R HA 0.030 4.373 4.340 0.004 0.000 0.213 27 R C 1.308 177.649 176.300 0.069 0.000 1.059 27 R CA 1.614 57.752 56.100 0.063 0.000 1.000 27 R CB -0.258 30.198 30.300 0.260 0.000 0.910 27 R HN 0.369 nan 8.270 nan 0.000 0.455 28 N N -1.223 117.448 118.700 -0.049 0.000 2.436 28 N HA -0.004 4.738 4.740 0.004 0.000 0.178 28 N C 1.253 176.593 175.510 -0.283 0.000 1.026 28 N CA 0.791 53.793 53.050 -0.080 0.000 0.880 28 N CB 0.461 38.907 38.487 -0.069 0.000 1.061 28 N HN -0.073 nan 8.380 nan 0.000 0.434 29 V N 1.449 121.032 119.914 -0.551 0.000 2.278 29 V HA -0.084 4.038 4.120 0.004 0.000 0.238 29 V C 2.091 177.803 176.094 -0.635 0.000 1.039 29 V CA 0.968 62.851 62.300 -0.695 0.000 1.017 29 V CB -0.517 30.556 31.823 -1.250 0.000 0.657 29 V HN 0.187 nan 8.190 nan 0.000 0.462 30 L N 1.662 122.360 121.223 -0.875 0.000 2.141 30 L HA 0.198 4.540 4.340 0.004 0.000 0.209 30 L C 1.540 178.182 176.870 -0.380 0.000 1.094 30 L CA 1.847 56.292 54.840 -0.658 0.000 0.763 30 L CB -1.075 40.477 42.059 -0.845 0.000 0.908 30 L HN 0.646 nan 8.230 nan 0.000 0.437 31 G N -0.284 108.345 108.800 -0.284 0.000 2.256 31 G HA2 -0.226 3.736 3.960 0.004 0.000 0.272 31 G HA3 -0.226 3.736 3.960 0.004 0.000 0.272 31 G C -0.160 174.717 174.900 -0.039 0.000 1.076 31 G CA 0.303 45.371 45.100 -0.052 0.000 0.882 31 G HN 0.239 nan 8.290 nan 0.000 0.497 32 L N -0.241 120.911 121.223 -0.119 0.000 2.399 32 L HA 0.582 4.924 4.340 0.004 0.000 0.266 32 L C 0.949 177.924 176.870 0.175 0.000 1.114 32 L CA -0.933 53.898 54.840 -0.015 0.000 0.804 32 L CB 1.707 43.667 42.059 -0.166 0.000 1.146 32 L HN 0.054 nan 8.230 nan 0.000 0.451 33 V N 2.117 122.168 119.914 0.227 0.000 2.432 33 V HA 0.195 4.317 4.120 0.004 0.000 0.271 33 V C 0.430 176.667 176.094 0.238 0.000 1.046 33 V CA -0.772 61.639 62.300 0.185 0.000 0.945 33 V CB 0.904 32.801 31.823 0.125 0.000 0.992 33 V HN 0.728 nan 8.190 nan 0.000 0.471 34 E N 3.196 123.479 120.200 0.138 0.000 2.316 34 E HA 0.191 4.544 4.350 0.004 0.000 0.275 34 E C 0.695 177.176 176.600 -0.199 0.000 1.029 34 E CA 0.245 56.502 56.400 -0.237 0.000 0.871 34 E CB 1.060 30.606 29.700 -0.258 0.000 1.022 34 E HN 0.880 nan 8.360 nan 0.000 0.418 35 T N 0.550 114.934 114.554 -0.283 0.000 3.043 35 T HA 0.458 4.811 4.350 0.004 0.000 0.272 35 T C 0.372 174.972 174.700 -0.167 0.000 0.990 35 T CA 0.064 62.006 62.100 -0.264 0.000 0.897 35 T CB 0.777 69.303 68.868 -0.570 0.000 1.111 35 T HN 0.524 nan 8.240 nan 0.000 0.529 36 G N 0.727 109.418 108.800 -0.181 0.000 2.340 36 G HA2 0.508 4.471 3.960 0.004 0.000 0.298 36 G HA3 0.508 4.471 3.960 0.004 0.000 0.298 36 G C -2.176 172.621 174.900 -0.171 0.000 1.498 36 G CA -1.229 43.770 45.100 -0.169 0.000 0.847 36 G HN 0.333 nan 8.290 nan 0.000 0.594 37 R N 0.580 120.985 120.500 -0.157 0.000 2.538 37 R HA 0.484 4.826 4.340 0.004 0.000 0.292 37 R C -1.151 175.103 176.300 -0.076 0.000 1.008 37 R CA -0.888 55.183 56.100 -0.048 0.000 0.896 37 R CB 2.210 32.495 30.300 -0.025 0.000 1.187 37 R HN 0.781 nan 8.270 nan 0.000 0.440 38 D N 0.241 120.647 120.400 0.011 0.000 2.478 38 D HA 0.108 4.750 4.640 0.004 0.000 0.263 38 D C 0.225 176.536 176.300 0.017 0.000 1.153 38 D CA -0.633 53.362 54.000 -0.008 0.000 1.038 38 D CB 0.715 41.550 40.800 0.058 0.000 1.120 38 D HN 0.273 nan 8.370 nan 0.000 0.564 39 D N -0.773 119.630 120.400 0.006 0.000 2.263 39 D HA -0.147 4.496 4.640 0.004 0.000 0.208 39 D C 1.530 177.843 176.300 0.022 0.000 0.971 39 D CA 1.011 55.016 54.000 0.008 0.000 0.867 39 D CB -0.078 40.722 40.800 0.000 0.000 0.929 39 D HN 0.517 nan 8.370 nan 0.000 0.492 40 Q N -0.439 119.383 119.800 0.037 0.000 2.436 40 Q HA 0.125 4.468 4.340 0.004 0.000 0.209 40 Q C 1.217 177.241 176.000 0.039 0.000 0.965 40 Q CA 0.754 56.579 55.803 0.038 0.000 0.910 40 Q CB 0.383 29.149 28.738 0.046 0.000 0.980 40 Q HN 0.352 nan 8.270 nan 0.000 0.491 41 G N 1.056 109.885 108.800 0.048 0.000 2.144 41 G HA2 -0.254 3.709 3.960 0.004 0.000 0.218 41 G HA3 -0.254 3.709 3.960 0.004 0.000 0.218 41 G C -0.263 174.674 174.900 0.060 0.000 0.988 41 G CA -0.344 44.784 45.100 0.047 0.000 0.659 41 G HN 0.183 nan 8.290 nan 0.000 0.522 42 R N -0.387 120.164 120.500 0.085 0.000 2.441 42 R HA 0.601 4.943 4.340 0.004 0.000 0.284 42 R C 0.073 176.467 176.300 0.157 0.000 1.070 42 R CA -0.437 55.705 56.100 0.070 0.000 1.047 42 R CB 1.674 31.981 30.300 0.012 0.000 1.016 42 R HN 0.093 nan 8.270 nan 0.000 0.477 43 V N 3.620 123.590 119.914 0.093 0.000 2.459 43 V HA 0.299 4.422 4.120 0.004 0.000 0.295 43 V C -0.939 175.169 176.094 0.024 0.000 1.029 43 V CA -0.779 61.570 62.300 0.081 0.000 0.874 43 V CB 1.063 32.898 31.823 0.020 0.000 0.985 43 V HN 0.535 nan 8.190 nan 0.000 0.438 44 Y N 4.241 124.348 120.300 -0.322 0.000 2.342 44 Y HA 0.725 5.276 4.550 0.002 0.000 0.334 44 Y C -0.238 175.353 175.900 -0.514 0.000 1.067 44 Y CA -1.231 56.712 58.100 -0.261 0.000 1.128 44 Y CB 1.204 39.602 38.460 -0.102 0.000 1.200 44 Y HN 0.479 nan 8.280 nan 0.000 0.464 45 F N 1.482 121.487 119.950 0.092 0.000 2.620 45 F HA 0.690 5.220 4.527 0.004 0.000 0.320 45 F C -0.552 175.283 175.800 0.058 0.000 1.069 45 F CA -1.257 56.780 58.000 0.061 0.000 0.953 45 F CB 2.403 41.452 39.000 0.081 0.000 1.322 45 F HN 0.310 nan 8.300 nan 0.000 0.479 46 K N -0.137 120.416 120.400 0.255 0.000 2.532 46 K HA 0.702 5.025 4.320 0.004 0.000 0.265 46 K C -1.826 174.871 176.600 0.161 0.000 0.948 46 K CA -0.773 55.615 56.287 0.168 0.000 0.842 46 K CB 1.470 34.013 32.500 0.072 0.000 1.392 46 K HN 0.603 nan 8.250 nan 0.000 0.436 47 C N 2.565 121.940 119.300 0.125 0.000 2.652 47 C HA 0.146 4.608 4.460 0.004 0.000 0.412 47 C C 2.004 177.022 174.990 0.045 0.000 1.294 47 C CA -0.563 58.501 59.018 0.077 0.000 2.127 47 C CB -0.405 27.343 27.740 0.014 0.000 2.691 47 C HN 1.104 nan 8.230 nan 0.000 0.615 48 W N 1.475 122.810 121.300 0.058 0.000 2.342 48 W HA -0.128 4.535 4.660 0.004 0.000 0.297 48 W C 1.034 177.592 176.519 0.065 0.000 1.213 48 W CA 1.816 59.194 57.345 0.054 0.000 1.251 48 W CB -0.803 28.688 29.460 0.051 0.000 1.136 48 W HN 0.648 nan 8.180 nan 0.000 0.526 49 D N 0.851 120.621 120.400 -1.050 0.000 2.355 49 D HA -0.009 4.634 4.640 0.004 0.000 0.218 49 D C 0.319 176.401 176.300 -0.364 0.000 1.004 49 D CA 0.388 53.799 54.000 -0.982 0.000 0.880 49 D CB -0.028 39.829 40.800 -1.571 0.000 0.911 49 D HN 0.268 nan 8.370 nan 0.000 0.528 50 E N -0.476 119.591 120.200 -0.221 0.000 2.369 50 E HA 0.239 4.592 4.350 0.004 0.000 0.255 50 E C 1.137 177.728 176.600 -0.015 0.000 1.172 50 E CA -0.223 56.127 56.400 -0.083 0.000 0.932 50 E CB 1.102 30.787 29.700 -0.025 0.000 1.040 50 E HN 0.051 nan 8.360 nan 0.000 0.454 51 R N 0.400 120.912 120.500 0.019 0.000 2.250 51 R HA 0.083 4.426 4.340 0.004 0.000 0.194 51 R C -0.286 176.059 176.300 0.075 0.000 0.927 51 R CA -0.050 56.078 56.100 0.047 0.000 1.052 51 R CB 0.378 30.705 30.300 0.045 0.000 1.055 51 R HN 0.459 nan 8.270 nan 0.000 0.537 52 D N 0.299 120.755 120.400 0.092 0.000 2.344 52 D HA -0.020 4.622 4.640 0.004 0.000 0.244 52 D C 0.996 177.384 176.300 0.146 0.000 1.134 52 D CA 0.082 54.164 54.000 0.138 0.000 0.930 52 D CB 0.607 41.512 40.800 0.175 0.000 1.175 52 D HN 0.059 nan 8.370 nan 0.000 0.437 53 H N 0.577 119.696 119.070 0.082 0.000 2.390 53 H HA -0.140 4.420 4.556 0.006 0.000 0.298 53 H C -0.078 175.314 175.328 0.107 0.000 1.106 53 H CA 1.405 57.495 56.048 0.071 0.000 1.297 53 H CB 0.462 30.247 29.762 0.038 0.000 1.375 53 H HN 0.341 nan 8.280 nan 0.000 0.509 54 S N -1.860 113.943 115.700 0.171 0.000 2.550 54 S HA 0.375 4.847 4.470 0.004 0.000 0.270 54 S C 0.337 175.044 174.600 0.179 0.000 1.145 54 S CA -0.317 57.974 58.200 0.151 0.000 0.852 54 S CB 1.417 64.787 63.200 0.283 0.000 1.119 54 S HN 0.430 nan 8.310 nan 0.000 0.465 55 C N -0.508 118.899 119.300 0.179 0.000 4.304 55 C HA 0.560 5.022 4.460 0.004 0.000 0.455 55 C C -0.646 174.471 174.990 0.211 0.000 1.625 55 C CA -0.333 58.793 59.018 0.180 0.000 2.132 55 C CB -1.181 26.651 27.740 0.152 0.000 3.225 55 C HN 0.849 nan 8.230 nan 0.000 0.669 56 Y N 1.533 121.869 120.300 0.060 0.000 2.331 56 Y HA 0.772 5.325 4.550 0.005 0.000 0.326 56 Y C -1.146 174.732 175.900 -0.036 0.000 1.020 56 Y CA -1.152 56.956 58.100 0.013 0.000 1.136 56 Y CB 1.030 39.547 38.460 0.096 0.000 1.157 56 Y HN 0.223 nan 8.280 nan 0.000 0.444 57 I N 6.874 127.153 120.570 -0.486 0.000 2.509 57 I HA 0.502 4.675 4.170 0.004 0.000 0.293 57 I C -0.693 175.111 176.117 -0.521 0.000 1.020 57 I CA -0.715 60.298 61.300 -0.478 0.000 1.088 57 I CB 1.820 39.400 38.000 -0.700 0.000 1.267 57 I HN 0.477 nan 8.210 nan 0.000 0.430 58 I N 2.781 123.186 120.570 -0.276 0.000 2.474 58 I HA 0.752 4.925 4.170 0.004 0.000 0.294 58 I C -0.509 175.542 176.117 -0.110 0.000 1.005 58 I CA -0.745 60.441 61.300 -0.190 0.000 1.113 58 I CB 1.789 39.781 38.000 -0.013 0.000 1.289 58 I HN 0.614 nan 8.210 nan 0.000 0.436 59 R N 4.798 125.236 120.500 -0.103 0.000 2.502 59 R HA 0.318 4.660 4.340 0.004 0.000 0.300 59 R C -0.824 175.464 176.300 -0.020 0.000 0.984 59 R CA -0.513 55.553 56.100 -0.056 0.000 0.882 59 R CB 1.766 32.016 30.300 -0.083 0.000 1.180 59 R HN 0.917 nan 8.270 nan 0.000 0.444 60 E N 3.564 123.770 120.200 0.009 0.000 2.414 60 E HA 0.411 4.764 4.350 0.004 0.000 0.263 60 E C -1.064 175.541 176.600 0.008 0.000 1.000 60 E CA -0.161 56.250 56.400 0.018 0.000 0.914 60 E CB 1.278 30.995 29.700 0.029 0.000 0.948 60 E HN 0.665 nan 8.360 nan 0.000 0.444 61 A N 2.850 125.675 122.820 0.007 0.000 2.581 61 A HA 0.337 4.659 4.320 0.004 0.000 0.290 61 A C -0.336 177.251 177.584 0.005 0.000 1.119 61 A CA -0.640 51.400 52.037 0.004 0.000 0.670 61 A CB 1.313 20.312 19.000 -0.002 0.000 1.280 61 A HN 0.616 nan 8.150 nan 0.000 0.425 62 D N 0.236 120.639 120.400 0.004 0.000 2.347 62 D HA 0.169 4.812 4.640 0.004 0.000 0.213 62 D C 0.085 176.385 176.300 -0.000 0.000 0.985 62 D CA 1.540 55.542 54.000 0.003 0.000 0.879 62 D CB 0.284 41.086 40.800 0.004 0.000 0.919 62 D HN 0.491 nan 8.370 nan 0.000 0.526 63 T N -0.260 114.294 114.554 0.000 0.000 2.909 63 T HA 0.700 5.052 4.350 0.004 0.000 0.299 63 T C -0.158 174.540 174.700 -0.003 0.000 1.073 63 T CA -0.834 61.265 62.100 -0.002 0.000 0.999 63 T CB 2.363 71.232 68.868 0.002 0.000 1.098 63 T HN -0.039 nan 8.240 nan 0.000 0.477 64 A N 1.258 124.075 122.820 -0.005 0.000 2.250 64 A HA 0.992 5.314 4.320 0.004 0.000 0.283 64 A C 0.905 178.489 177.584 -0.000 0.000 1.206 64 A CA 0.355 52.391 52.037 -0.001 0.000 0.840 64 A CB -0.289 18.711 19.000 0.000 0.000 1.220 64 A HN 1.834 nan 8.150 nan 0.000 0.505 65 G N -1.873 106.929 108.800 0.003 0.000 2.343 65 G HA2 0.255 4.218 3.960 0.004 0.000 0.562 65 G HA3 0.255 4.218 3.960 0.004 0.000 0.562 65 G C -0.890 173.999 174.900 -0.019 0.000 1.269 65 G CA -0.230 44.870 45.100 0.001 0.000 1.011 65 G HN 1.480 nan 8.290 nan 0.000 0.498 66 I N 0.688 121.253 120.570 -0.008 0.000 2.378 66 I HA 0.428 4.600 4.170 0.004 0.000 0.291 66 I C 0.522 176.620 176.117 -0.031 0.000 0.992 66 I CA -1.051 60.224 61.300 -0.041 0.000 1.154 66 I CB 1.319 39.316 38.000 -0.005 0.000 1.315 66 I HN 0.599 nan 8.210 nan 0.000 0.448 67 D N 6.992 127.306 120.400 -0.144 0.000 2.085 67 D HA 0.028 4.671 4.640 0.004 0.000 0.199 67 D C -0.264 176.082 176.300 0.076 0.000 0.981 67 D CA 1.891 55.842 54.000 -0.082 0.000 0.834 67 D CB 0.153 40.809 40.800 -0.240 0.000 0.992 67 D HN 0.426 nan 8.370 nan 0.000 0.457 68 F N -2.393 117.586 119.950 0.049 0.000 2.741 68 F HA 0.567 5.100 4.527 0.009 0.000 0.313 68 F C -1.607 174.277 175.800 0.139 0.000 1.153 68 F CA -1.723 56.331 58.000 0.090 0.000 0.931 68 F CB 1.128 40.165 39.000 0.062 0.000 1.335 68 F HN -0.247 nan 8.300 nan 0.000 0.460 69 F N 1.048 121.139 119.950 0.236 0.000 2.536 69 F HA 0.790 5.320 4.527 0.004 0.000 0.322 69 F C -0.198 175.604 175.800 0.003 0.000 1.144 69 F CA -0.694 57.328 58.000 0.036 0.000 0.924 69 F CB 1.806 40.752 39.000 -0.090 0.000 1.181 69 F HN 0.915 nan 8.300 nan 0.000 0.438 70 G N 4.769 113.245 108.800 -0.540 0.000 2.416 70 G HA2 0.584 4.546 3.960 0.004 0.000 0.329 70 G HA3 0.584 4.546 3.960 0.004 0.000 0.329 70 G C -1.902 172.598 174.900 -0.667 0.000 1.173 70 G CA -0.440 44.370 45.100 -0.482 0.000 0.929 70 G HN 0.456 nan 8.290 nan 0.000 0.475 71 F N 0.216 120.085 119.950 -0.135 0.000 2.508 71 F HA 0.509 5.038 4.527 0.002 0.000 0.325 71 F C 0.582 176.125 175.800 -0.429 0.000 1.090 71 F CA -0.794 57.126 58.000 -0.132 0.000 0.945 71 F CB 2.677 41.742 39.000 0.108 0.000 1.156 71 F HN 0.302 nan 8.300 nan 0.000 0.463 72 K N 2.555 122.735 120.400 -0.367 0.000 2.143 72 K HA 0.689 5.011 4.320 0.004 0.000 0.272 72 K C -0.930 175.517 176.600 -0.256 0.000 1.001 72 K CA -0.622 55.241 56.287 -0.708 0.000 0.915 72 K CB 1.231 33.402 32.500 -0.549 0.000 1.047 72 K HN 0.556 nan 8.250 nan 0.000 0.458 73 V N 1.890 121.671 119.914 -0.221 0.000 3.096 73 V HA 0.302 4.424 4.120 0.004 0.000 0.319 73 V C 1.072 177.133 176.094 -0.055 0.000 1.103 73 V CA -0.934 61.315 62.300 -0.085 0.000 1.016 73 V CB 1.329 33.126 31.823 -0.042 0.000 1.090 73 V HN 0.895 nan 8.190 nan 0.000 0.449 74 L N 1.307 122.513 121.223 -0.028 0.000 1.990 74 L HA 0.069 4.411 4.340 0.004 0.000 0.213 74 L C 0.670 177.542 176.870 0.003 0.000 1.072 74 L CA 2.790 57.623 54.840 -0.011 0.000 0.755 74 L CB -0.763 41.293 42.059 -0.005 0.000 0.889 74 L HN 1.210 nan 8.230 nan 0.000 0.432 75 D N -4.965 115.439 120.400 0.007 0.000 2.692 75 D HA 0.172 4.814 4.640 0.004 0.000 0.303 75 D C 0.351 176.665 176.300 0.024 0.000 1.278 75 D CA -0.586 53.426 54.000 0.019 0.000 0.852 75 D CB 0.413 41.223 40.800 0.018 0.000 1.375 75 D HN -0.155 nan 8.370 nan 0.000 0.453 76 K N -0.288 120.131 120.400 0.031 0.000 2.097 76 K HA -0.017 4.305 4.320 0.004 0.000 0.206 76 K C 1.919 178.533 176.600 0.024 0.000 1.049 76 K CA 1.507 57.813 56.287 0.033 0.000 0.933 76 K CB -0.350 32.170 32.500 0.033 0.000 0.717 76 K HN 0.439 nan 8.250 nan 0.000 0.442 77 A N 1.054 123.885 122.820 0.018 0.000 1.972 77 A HA -0.142 4.180 4.320 0.004 0.000 0.219 77 A C 2.177 179.766 177.584 0.008 0.000 1.169 77 A CA 1.891 53.935 52.037 0.012 0.000 0.635 77 A CB -0.812 18.194 19.000 0.010 0.000 0.810 77 A HN 0.243 nan 8.150 nan 0.000 0.446 78 T N -0.053 114.506 114.554 0.007 0.000 2.812 78 T HA -0.081 4.272 4.350 0.004 0.000 0.264 78 T C 1.836 176.537 174.700 0.002 0.000 1.042 78 T CA 1.336 63.436 62.100 0.001 0.000 1.140 78 T CB -0.331 68.536 68.868 -0.002 0.000 0.870 78 T HN 0.327 nan 8.240 nan 0.000 0.445 79 L N 1.734 122.965 121.223 0.013 0.000 2.012 79 L HA -0.078 4.265 4.340 0.004 0.000 0.210 79 L C 2.311 179.190 176.870 0.016 0.000 1.073 79 L CA 1.846 56.700 54.840 0.023 0.000 0.748 79 L CB -0.631 41.455 42.059 0.045 0.000 0.891 79 L HN 0.070 nan 8.230 nan 0.000 0.431 80 E N -0.117 120.092 120.200 0.014 0.000 2.077 80 E HA -0.264 4.088 4.350 0.004 0.000 0.193 80 E C 2.208 178.805 176.600 -0.004 0.000 0.989 80 E CA 1.235 57.641 56.400 0.008 0.000 0.800 80 E CB -0.247 29.459 29.700 0.010 0.000 0.746 80 E HN 0.402 nan 8.360 nan 0.000 0.452 81 K N 0.714 121.110 120.400 -0.007 0.000 2.057 81 K HA -0.121 4.201 4.320 0.004 0.000 0.207 81 K C 2.027 178.608 176.600 -0.032 0.000 1.049 81 K CA 0.644 56.922 56.287 -0.015 0.000 0.931 81 K CB -0.312 32.181 32.500 -0.012 0.000 0.714 81 K HN -0.031 nan 8.250 nan 0.000 0.440 82 L N 1.330 122.530 121.223 -0.038 0.000 2.046 82 L HA -0.146 4.197 4.340 0.004 0.000 0.208 82 L C 2.023 178.830 176.870 -0.105 0.000 1.077 82 L CA 1.892 56.688 54.840 -0.074 0.000 0.747 82 L CB -0.997 41.026 42.059 -0.061 0.000 0.896 82 L HN 0.356 nan 8.230 nan 0.000 0.432 83 D N -0.461 119.899 120.400 -0.066 0.000 2.104 83 D HA -0.189 4.453 4.640 0.004 0.000 0.194 83 D C 2.104 178.363 176.300 -0.068 0.000 0.994 83 D CA 1.475 55.435 54.000 -0.067 0.000 0.830 83 D CB 0.198 40.987 40.800 -0.018 0.000 0.959 83 D HN 0.266 nan 8.370 nan 0.000 0.452 84 A N 0.345 123.138 122.820 -0.045 0.000 1.930 84 A HA -0.139 4.184 4.320 0.004 0.000 0.217 84 A C 1.920 179.481 177.584 -0.038 0.000 1.175 84 A CA 1.684 53.701 52.037 -0.033 0.000 0.627 84 A CB -0.369 18.619 19.000 -0.019 0.000 0.815 84 A HN 0.162 nan 8.150 nan 0.000 0.443 85 D N 0.045 120.411 120.400 -0.056 0.000 2.183 85 D HA -0.064 4.578 4.640 0.004 0.000 0.203 85 D C 1.906 178.167 176.300 -0.065 0.000 0.969 85 D CA 0.784 54.754 54.000 -0.050 0.000 0.842 85 D CB -0.262 40.496 40.800 -0.070 0.000 0.957 85 D HN 0.447 nan 8.370 nan 0.000 0.484 86 L N 0.469 121.601 121.223 -0.151 0.000 2.056 86 L HA -0.177 4.165 4.340 0.004 0.000 0.207 86 L C 2.521 179.350 176.870 -0.068 0.000 1.078 86 L CA 1.166 55.874 54.840 -0.220 0.000 0.749 86 L CB -0.269 41.526 42.059 -0.441 0.000 0.901 86 L HN -0.019 nan 8.230 nan 0.000 0.433 87 Q N -0.550 119.218 119.800 -0.054 0.000 2.083 87 Q HA -0.118 4.224 4.340 0.004 0.000 0.198 87 Q C 2.442 178.445 176.000 0.004 0.000 0.969 87 Q CA 1.316 57.109 55.803 -0.016 0.000 0.838 87 Q CB -0.219 28.508 28.738 -0.018 0.000 0.900 87 Q HN 0.539 nan 8.270 nan 0.000 0.436 88 A N 0.218 123.043 122.820 0.009 0.000 1.972 88 A HA -0.218 4.105 4.320 0.004 0.000 0.219 88 A C 1.829 179.430 177.584 0.028 0.000 1.169 88 A CA 1.190 53.234 52.037 0.012 0.000 0.635 88 A CB -0.724 18.285 19.000 0.014 0.000 0.810 88 A HN 0.505 nan 8.150 nan 0.000 0.446 89 Y N -0.245 120.012 120.300 -0.071 0.000 2.352 89 Y HA 0.185 4.736 4.550 0.002 0.000 0.292 89 Y C 1.657 177.523 175.900 -0.055 0.000 1.136 89 Y CA 1.367 59.426 58.100 -0.068 0.000 1.227 89 Y CB 0.040 38.440 38.460 -0.099 0.000 0.991 89 Y HN 0.462 nan 8.280 nan 0.000 0.545 90 G N -0.500 108.290 108.800 -0.017 0.000 2.227 90 G HA2 -0.166 3.796 3.960 0.004 0.000 0.168 90 G HA3 -0.166 3.796 3.960 0.004 0.000 0.168 90 G C -0.321 174.593 174.900 0.023 0.000 1.006 90 G CA -0.049 45.015 45.100 -0.060 0.000 0.684 90 G HN 0.208 nan 8.290 nan 0.000 0.489 91 L N 2.343 123.612 121.223 0.078 0.000 2.334 91 L HA 0.594 4.936 4.340 0.004 0.000 0.277 91 L C 1.139 178.032 176.870 0.039 0.000 1.075 91 L CA -0.381 54.501 54.840 0.071 0.000 0.804 91 L CB 1.544 43.629 42.059 0.042 0.000 1.174 91 L HN 0.300 nan 8.230 nan 0.000 0.438 92 T N -1.248 113.345 114.554 0.065 0.000 2.832 92 T HA 0.330 4.682 4.350 0.004 0.000 0.296 92 T C 0.055 174.807 174.700 0.088 0.000 0.968 92 T CA -0.579 61.557 62.100 0.060 0.000 1.107 92 T CB 0.915 69.819 68.868 0.061 0.000 0.916 92 T HN 0.496 nan 8.240 nan 0.000 0.517 93 T N 3.182 117.774 114.554 0.063 0.000 2.823 93 T HA 0.564 4.916 4.350 0.004 0.000 0.279 93 T C -0.130 174.614 174.700 0.074 0.000 0.998 93 T CA -0.513 61.638 62.100 0.086 0.000 0.994 93 T CB 1.589 70.479 68.868 0.037 0.000 0.960 93 T HN 0.766 nan 8.240 nan 0.000 0.448 94 T N 2.770 117.378 114.554 0.090 0.000 2.856 94 T HA 0.565 4.917 4.350 0.004 0.000 0.283 94 T C -0.371 174.359 174.700 0.049 0.000 1.008 94 T CA -0.743 61.391 62.100 0.056 0.000 0.997 94 T CB 1.387 70.281 68.868 0.045 0.000 0.992 94 T HN 0.259 nan 8.240 nan 0.000 0.454 95 R N 2.940 123.459 120.500 0.031 0.000 2.295 95 R HA 0.460 4.803 4.340 0.004 0.000 0.324 95 R C -0.804 175.500 176.300 0.008 0.000 0.968 95 R CA -0.815 55.301 56.100 0.027 0.000 0.837 95 R CB 0.065 30.381 30.300 0.025 0.000 1.133 95 R HN 0.450 nan 8.270 nan 0.000 0.450 96 I N 7.193 127.762 120.570 -0.002 0.000 2.315 96 I HA 0.327 4.499 4.170 0.004 0.000 0.291 96 I C -1.947 174.163 176.117 -0.012 0.000 1.006 96 I CA -2.851 58.434 61.300 -0.026 0.000 1.265 96 I CB 1.122 39.079 38.000 -0.071 0.000 1.387 96 I HN 0.483 nan 8.210 nan 0.000 0.475 97 P HA 0.086 nan 4.420 nan 0.000 0.269 97 P C -0.340 176.953 177.300 -0.012 0.000 1.209 97 P CA -0.305 62.791 63.100 -0.007 0.000 0.776 97 P CB 0.776 32.471 31.700 -0.008 0.000 0.876 98 A N 1.927 124.743 122.820 -0.007 0.000 2.462 98 A HA 0.448 4.771 4.320 0.004 0.000 0.243 98 A C 1.520 179.089 177.584 -0.026 0.000 1.076 98 A CA 0.758 52.787 52.037 -0.014 0.000 0.773 98 A CB -1.248 17.748 19.000 -0.006 0.000 1.010 98 A HN 0.875 nan 8.150 nan 0.000 0.493 99 G N 0.308 109.083 108.800 -0.040 0.000 2.268 99 G HA2 -0.281 3.681 3.960 0.004 0.000 0.240 99 G HA3 -0.281 3.681 3.960 0.004 0.000 0.240 99 G C 1.102 175.980 174.900 -0.036 0.000 1.010 99 G CA 0.792 45.863 45.100 -0.047 0.000 0.618 99 G HN 0.813 nan 8.290 nan 0.000 0.516 100 E N 0.272 120.456 120.200 -0.026 0.000 2.171 100 E HA -0.021 4.331 4.350 0.004 0.000 0.197 100 E C 1.127 177.735 176.600 0.013 0.000 0.997 100 E CA 0.922 57.314 56.400 -0.012 0.000 0.810 100 E CB -0.078 29.608 29.700 -0.023 0.000 0.738 100 E HN 0.609 nan 8.360 nan 0.000 0.467 101 M N 0.952 120.555 119.600 0.006 0.000 2.311 101 M HA 0.262 4.744 4.480 0.004 0.000 0.325 101 M C -0.505 175.817 176.300 0.037 0.000 1.061 101 M CA -0.672 54.682 55.300 0.089 0.000 0.957 101 M CB 1.970 34.571 32.600 0.001 0.000 1.646 101 M HN -0.137 nan 8.290 nan 0.000 0.434 102 L N 4.682 125.905 121.223 -0.001 0.000 2.615 102 L HA -0.091 4.252 4.340 0.004 0.000 0.284 102 L C 0.748 177.396 176.870 -0.371 0.000 1.237 102 L CA 0.257 54.903 54.840 -0.324 0.000 0.905 102 L CB -0.009 41.591 42.059 -0.765 0.000 1.149 102 L HN 0.780 nan 8.230 nan 0.000 0.499 103 E N 0.379 120.352 120.200 -0.378 0.000 2.660 103 E HA -0.191 4.161 4.350 0.004 0.000 0.260 103 E C -0.262 176.220 176.600 -0.197 0.000 1.122 103 E CA 1.031 57.215 56.400 -0.359 0.000 0.755 103 E CB -1.736 27.526 29.700 -0.729 0.000 1.345 103 E HN 0.753 nan 8.360 nan 0.000 0.421 104 T N -0.471 113.997 114.554 -0.143 0.000 2.848 104 T HA 0.579 4.931 4.350 0.004 0.000 0.285 104 T C 0.703 175.355 174.700 -0.080 0.000 0.995 104 T CA -0.196 61.825 62.100 -0.130 0.000 0.970 104 T CB 2.131 70.889 68.868 -0.184 0.000 0.976 104 T HN 0.215 nan 8.240 nan 0.000 0.441 105 G N 1.409 110.189 108.800 -0.033 0.000 2.570 105 G HA2 0.425 4.388 3.960 0.004 0.000 0.276 105 G HA3 0.425 4.388 3.960 0.004 0.000 0.276 105 G C -0.029 174.883 174.900 0.020 0.000 1.346 105 G CA -0.708 44.401 45.100 0.015 0.000 1.034 105 G HN 0.863 nan 8.290 nan 0.000 0.512 106 E N -1.036 119.189 120.200 0.042 0.000 2.392 106 E HA 0.444 4.796 4.350 0.004 0.000 0.259 106 E C -0.435 176.218 176.600 0.087 0.000 1.108 106 E CA -0.108 56.317 56.400 0.042 0.000 0.916 106 E CB 0.772 30.494 29.700 0.036 0.000 0.989 106 E HN 0.378 nan 8.360 nan 0.000 0.432 107 R N 1.021 121.564 120.500 0.071 0.000 2.807 107 R HA 0.450 4.793 4.340 0.004 0.000 0.276 107 R C -1.302 175.056 176.300 0.096 0.000 0.979 107 R CA -1.038 55.133 56.100 0.118 0.000 0.928 107 R CB 2.287 32.645 30.300 0.096 0.000 1.191 107 R HN 0.341 nan 8.270 nan 0.000 0.471 108 V N 2.772 122.771 119.914 0.142 0.000 2.333 108 V HA 0.348 4.471 4.120 0.004 0.000 0.274 108 V C 0.069 176.299 176.094 0.227 0.000 1.028 108 V CA -0.407 61.987 62.300 0.156 0.000 0.851 108 V CB 0.992 32.906 31.823 0.152 0.000 1.000 108 V HN 0.557 nan 8.190 nan 0.000 0.456 109 R N 5.252 125.855 120.500 0.172 0.000 2.532 109 R HA 0.773 5.116 4.340 0.004 0.000 0.295 109 R C -1.270 175.198 176.300 0.280 0.000 0.968 109 R CA -0.421 55.758 56.100 0.133 0.000 0.916 109 R CB 1.523 31.809 30.300 -0.022 0.000 1.124 109 R HN 0.646 nan 8.270 nan 0.000 0.463 110 F N -0.637 119.342 119.950 0.049 0.000 2.668 110 F HA 0.451 4.979 4.527 0.002 0.000 0.309 110 F C -1.239 174.609 175.800 0.081 0.000 1.117 110 F CA -1.181 56.847 58.000 0.048 0.000 0.951 110 F CB 1.435 40.450 39.000 0.025 0.000 1.323 110 F HN 0.416 nan 8.300 nan 0.000 0.451 111 E N 2.459 122.777 120.200 0.197 0.000 2.166 111 E HA 0.525 4.877 4.350 0.004 0.000 0.275 111 E C -1.328 175.383 176.600 0.185 0.000 0.941 111 E CA -0.736 55.735 56.400 0.118 0.000 0.784 111 E CB 1.508 31.268 29.700 0.100 0.000 1.115 111 E HN 0.750 nan 8.360 nan 0.000 0.399 112 L N 5.383 126.701 121.223 0.158 0.000 2.439 112 L HA 0.240 4.582 4.340 0.004 0.000 0.261 112 L C -1.610 175.331 176.870 0.118 0.000 1.153 112 L CA -1.831 53.114 54.840 0.175 0.000 0.808 112 L CB 0.558 42.740 42.059 0.204 0.000 1.126 112 L HN 0.552 nan 8.230 nan 0.000 0.460 113 P HA -0.136 nan 4.420 nan 0.000 0.221 113 P C 1.233 178.562 177.300 0.047 0.000 1.145 113 P CA 0.923 64.059 63.100 0.060 0.000 0.795 113 P CB 0.164 31.892 31.700 0.046 0.000 0.775 114 S N -2.297 113.446 115.700 0.071 0.000 2.562 114 S HA 0.225 4.697 4.470 0.004 0.000 0.221 114 S C 1.739 176.314 174.600 -0.041 0.000 0.975 114 S CA 0.655 58.915 58.200 0.100 0.000 0.918 114 S CB -1.021 62.348 63.200 0.282 0.000 0.772 114 S HN 0.282 nan 8.310 nan 0.000 0.531 115 G N 0.500 109.275 108.800 -0.042 0.000 2.234 115 G HA2 -0.216 3.747 3.960 0.004 0.000 0.235 115 G HA3 -0.216 3.747 3.960 0.004 0.000 0.235 115 G C -0.119 174.685 174.900 -0.161 0.000 0.997 115 G CA 0.034 45.055 45.100 -0.132 0.000 0.623 115 G HN 0.718 nan 8.290 nan 0.000 0.514 116 H N 0.083 119.235 119.070 0.137 0.000 2.562 116 H HA 0.649 5.207 4.556 0.003 0.000 0.352 116 H C 0.662 176.049 175.328 0.099 0.000 1.125 116 H CA -0.272 55.858 56.048 0.137 0.000 1.379 116 H CB 1.014 30.890 29.762 0.190 0.000 1.464 116 H HN 0.222 nan 8.280 nan 0.000 0.563 117 L N 3.744 125.096 121.223 0.216 0.000 2.276 117 L HA 0.265 4.608 4.340 0.004 0.000 0.286 117 L C -0.469 176.447 176.870 0.076 0.000 1.061 117 L CA -0.413 54.490 54.840 0.105 0.000 0.807 117 L CB 0.541 42.693 42.059 0.154 0.000 1.177 117 L HN 0.433 nan 8.230 nan 0.000 0.429 118 I N 2.840 123.260 120.570 -0.249 0.000 2.603 118 I HA 0.457 4.629 4.170 0.004 0.000 0.300 118 I C -0.103 175.811 176.117 -0.338 0.000 1.017 118 I CA -0.547 60.590 61.300 -0.273 0.000 1.098 118 I CB 2.012 39.697 38.000 -0.526 0.000 1.279 118 I HN 0.642 nan 8.210 nan 0.000 0.437 119 E N 4.045 124.259 120.200 0.022 0.000 2.312 119 E HA 0.669 5.021 4.350 0.004 0.000 0.267 119 E C -1.584 175.173 176.600 0.261 0.000 0.894 119 E CA -0.896 55.572 56.400 0.114 0.000 0.773 119 E CB 3.068 32.819 29.700 0.084 0.000 1.241 119 E HN 0.133 nan 8.360 nan 0.000 0.432 120 L N 2.251 123.642 121.223 0.280 0.000 2.408 120 L HA 0.511 4.853 4.340 0.004 0.000 0.268 120 L C -1.152 175.866 176.870 0.247 0.000 0.986 120 L CA -0.879 54.102 54.840 0.235 0.000 0.820 120 L CB 1.006 43.196 42.059 0.219 0.000 1.303 120 L HN 0.553 nan 8.230 nan 0.000 0.411 121 Y N 0.336 120.697 120.300 0.101 0.000 2.625 121 Y HA 0.808 5.359 4.550 0.002 0.000 0.338 121 Y C -0.229 175.717 175.900 0.076 0.000 1.123 121 Y CA -0.851 57.299 58.100 0.084 0.000 1.046 121 Y CB 1.554 40.072 38.460 0.097 0.000 1.299 121 Y HN 0.436 nan 8.280 nan 0.000 0.464 122 A N 0.149 123.096 122.820 0.212 0.000 2.390 122 A HA 0.361 4.683 4.320 0.004 0.000 0.225 122 A C -0.259 177.445 177.584 0.200 0.000 1.232 122 A CA -0.107 51.993 52.037 0.104 0.000 0.964 122 A CB 0.128 19.169 19.000 0.068 0.000 1.064 122 A HN 0.672 nan 8.150 nan 0.000 0.525 123 E N 0.354 120.748 120.200 0.323 0.000 2.234 123 E HA 0.554 4.906 4.350 0.004 0.000 0.266 123 E C -1.231 175.509 176.600 0.233 0.000 0.877 123 E CA -0.573 55.964 56.400 0.229 0.000 0.758 123 E CB 2.089 31.864 29.700 0.126 0.000 1.170 123 E HN 0.258 nan 8.360 nan 0.000 0.415 124 K N 1.964 122.478 120.400 0.188 0.000 2.587 124 K HA 0.144 4.467 4.320 0.004 0.000 0.256 124 K C -1.152 175.516 176.600 0.114 0.000 0.974 124 K CA -0.326 56.032 56.287 0.118 0.000 0.855 124 K CB 1.584 34.190 32.500 0.176 0.000 1.292 124 K HN 0.434 nan 8.250 nan 0.000 0.444 125 T N 2.413 117.001 114.554 0.057 0.000 2.891 125 T HA -0.116 4.237 4.350 0.004 0.000 0.296 125 T C 0.255 175.020 174.700 0.108 0.000 1.025 125 T CA 0.197 62.333 62.100 0.059 0.000 1.149 125 T CB -0.066 68.806 68.868 0.006 0.000 1.007 125 T HN 0.584 nan 8.240 nan 0.000 0.528 126 C N 5.740 125.093 119.300 0.089 0.000 2.373 126 C HA 0.464 4.927 4.460 0.004 0.000 0.354 126 C C 1.659 176.701 174.990 0.086 0.000 1.249 126 C CA -0.416 58.656 59.018 0.090 0.000 1.784 126 C CB -1.574 26.209 27.740 0.071 0.000 2.408 126 C HN 0.851 nan 8.230 nan 0.000 0.542 127 V N 4.700 124.672 119.914 0.097 0.000 3.643 127 V HA 0.605 4.727 4.120 0.004 0.000 0.280 127 V C 1.098 177.234 176.094 0.070 0.000 1.351 127 V CA 0.841 63.192 62.300 0.085 0.000 1.073 127 V CB -1.127 30.755 31.823 0.099 0.000 0.863 127 V HN 1.844 nan 8.190 nan 0.000 0.436 128 G N 2.302 111.143 108.800 0.069 0.000 2.660 128 G HA2 -0.219 3.744 3.960 0.004 0.000 0.247 128 G HA3 -0.219 3.744 3.960 0.004 0.000 0.247 128 G C -0.090 174.858 174.900 0.081 0.000 1.328 128 G CA -0.013 45.128 45.100 0.069 0.000 0.884 128 G HN 1.142 nan 8.290 nan 0.000 0.531 129 N N -0.249 118.512 118.700 0.102 0.000 2.338 129 N HA 0.416 5.159 4.740 0.004 0.000 0.251 129 N C 1.445 177.092 175.510 0.228 0.000 1.199 129 N CA 0.431 53.576 53.050 0.158 0.000 0.879 129 N CB 1.012 39.583 38.487 0.139 0.000 1.159 129 N HN 2.304 nan 8.380 nan 0.000 0.514 130 G N 0.902 109.794 108.800 0.153 0.000 2.245 130 G HA2 -0.305 3.658 3.960 0.004 0.000 0.264 130 G HA3 -0.305 3.658 3.960 0.004 0.000 0.264 130 G C 0.019 174.983 174.900 0.107 0.000 0.985 130 G CA 0.486 45.664 45.100 0.129 0.000 0.625 130 G HN 0.413 nan 8.290 nan 0.000 0.536 131 I N 1.261 121.907 120.570 0.127 0.000 2.498 131 I HA 0.502 4.675 4.170 0.004 0.000 0.301 131 I C 1.074 177.230 176.117 0.066 0.000 0.984 131 I CA -0.561 60.795 61.300 0.093 0.000 1.204 131 I CB 1.822 39.900 38.000 0.131 0.000 1.362 131 I HN 0.159 nan 8.210 nan 0.000 0.471 132 S N 2.851 118.575 115.700 0.040 0.000 2.576 132 S HA -0.048 4.424 4.470 0.004 0.000 0.272 132 S C 1.004 175.626 174.600 0.036 0.000 1.352 132 S CA 0.020 58.239 58.200 0.032 0.000 1.021 132 S CB 0.703 63.913 63.200 0.016 0.000 0.887 132 S HN 0.746 nan 8.310 nan 0.000 0.542 133 E N 1.711 121.930 120.200 0.032 0.000 2.435 133 E HA 0.124 4.477 4.350 0.004 0.000 0.195 133 E C 0.119 176.735 176.600 0.027 0.000 1.029 133 E CA 0.128 56.548 56.400 0.033 0.000 0.865 133 E CB 0.400 30.119 29.700 0.031 0.000 0.833 133 E HN 0.376 nan 8.360 nan 0.000 0.510 134 V N 1.468 121.395 119.914 0.021 0.000 2.448 134 V HA 0.232 4.354 4.120 0.004 0.000 0.295 134 V C -1.002 175.098 176.094 0.011 0.000 1.025 134 V CA -0.750 61.559 62.300 0.015 0.000 0.859 134 V CB 1.251 33.081 31.823 0.012 0.000 0.988 134 V HN 0.394 nan 8.190 nan 0.000 0.431 135 N N 4.344 123.050 118.700 0.011 0.000 2.725 135 N HA -0.109 4.633 4.740 0.004 0.000 0.251 135 N C -2.203 173.308 175.510 0.002 0.000 1.031 135 N CA 0.984 54.037 53.050 0.005 0.000 0.720 135 N CB -1.205 37.281 38.487 -0.002 0.000 0.930 135 N HN 0.747 nan 8.380 nan 0.000 0.543 136 P HA 0.271 nan 4.420 nan 0.000 0.271 136 P C -0.146 177.158 177.300 0.006 0.000 1.216 136 P CA -0.092 63.020 63.100 0.019 0.000 0.776 136 P CB 0.859 32.585 31.700 0.044 0.000 0.881 137 A N 5.282 128.091 122.820 -0.019 0.000 2.304 137 A HA 0.422 4.744 4.320 0.004 0.000 0.271 137 A C -0.873 176.701 177.584 -0.016 0.000 1.091 137 A CA -1.250 50.742 52.037 -0.076 0.000 0.812 137 A CB -0.491 18.403 19.000 -0.177 0.000 1.056 137 A HN 0.466 nan 8.150 nan 0.000 0.489 138 P HA -0.025 nan 4.420 nan 0.000 0.218 138 P C -0.023 177.492 177.300 0.358 0.000 1.149 138 P CA 1.386 64.585 63.100 0.165 0.000 0.817 138 P CB 0.025 31.858 31.700 0.221 0.000 0.785 139 W N -0.236 121.108 121.300 0.073 0.000 2.926 139 W HA 0.364 5.026 4.660 0.004 0.000 0.361 139 W C -1.371 175.073 176.519 -0.125 0.000 1.195 139 W CA -0.661 56.658 57.345 -0.043 0.000 1.177 139 W CB -0.150 29.232 29.460 -0.130 0.000 1.453 139 W HN -0.116 nan 8.180 nan 0.000 0.571 140 N N -0.494 118.220 118.700 0.024 0.000 3.278 140 N HA 0.457 5.200 4.740 0.004 0.000 0.307 140 N C 0.604 176.167 175.510 0.089 0.000 1.551 140 N CA -0.029 52.985 53.050 -0.060 0.000 0.794 140 N CB 1.018 39.457 38.487 -0.080 0.000 1.770 140 N HN 0.511 nan 8.380 nan 0.000 0.612 141 A N 0.056 122.894 122.820 0.030 0.000 2.032 141 A HA -0.209 4.113 4.320 0.004 0.000 0.221 141 A C 1.978 179.533 177.584 -0.048 0.000 1.165 141 A CA 1.611 53.671 52.037 0.039 0.000 0.645 141 A CB -0.898 18.118 19.000 0.027 0.000 0.807 141 A HN 0.715 nan 8.150 nan 0.000 0.453 142 Q N -1.053 118.664 119.800 -0.139 0.000 2.181 142 Q HA -0.198 4.144 4.340 0.004 0.000 0.205 142 Q C 2.245 177.995 176.000 -0.417 0.000 0.980 142 Q CA 1.408 57.091 55.803 -0.200 0.000 0.862 142 Q CB -0.231 28.416 28.738 -0.152 0.000 0.905 142 Q HN 0.734 nan 8.270 nan 0.000 0.429 143 R N 1.117 121.182 120.500 -0.725 0.000 2.200 143 R HA -0.145 4.198 4.340 0.004 0.000 0.234 143 R C 0.744 176.829 176.300 -0.358 0.000 1.127 143 R CA 1.135 56.748 56.100 -0.813 0.000 0.989 143 R CB 0.226 30.080 30.300 -0.744 0.000 0.869 143 R HN 0.314 nan 8.270 nan 0.000 0.459 144 E N -1.297 118.768 120.200 -0.225 0.000 2.548 144 E HA -0.025 4.327 4.350 0.004 0.000 0.206 144 E C -0.685 175.862 176.600 -0.088 0.000 1.005 144 E CA -0.149 56.158 56.400 -0.155 0.000 0.951 144 E CB 0.472 30.088 29.700 -0.139 0.000 1.035 144 E HN 0.357 nan 8.360 nan 0.000 0.470 145 H N 0.883 119.872 119.070 -0.135 0.000 2.820 145 H HA 0.329 4.887 4.556 0.004 0.000 0.278 145 H C 0.805 176.069 175.328 -0.107 0.000 1.142 145 H CA 0.721 56.710 56.048 -0.097 0.000 1.346 145 H CB 0.035 29.755 29.762 -0.069 0.000 1.438 145 H HN 0.289 nan 8.280 nan 0.000 0.473 146 G N 3.628 112.311 108.800 -0.195 0.000 2.645 146 G HA2 -0.335 3.628 3.960 0.004 0.000 0.246 146 G HA3 -0.335 3.628 3.960 0.004 0.000 0.246 146 G C 1.053 175.881 174.900 -0.121 0.000 1.322 146 G CA 0.040 45.041 45.100 -0.164 0.000 0.898 146 G HN 0.653 nan 8.290 nan 0.000 0.573 147 I N 1.223 121.709 120.570 -0.140 0.000 2.208 147 I HA 0.074 4.246 4.170 0.004 0.000 0.245 147 I C 2.373 178.472 176.117 -0.030 0.000 1.097 147 I CA 2.052 63.294 61.300 -0.096 0.000 1.363 147 I CB -0.614 37.322 38.000 -0.107 0.000 1.051 147 I HN 2.178 nan 8.210 nan 0.000 0.413 148 A N 0.116 122.934 122.820 -0.002 0.000 2.648 148 A HA -0.123 4.199 4.320 0.004 0.000 0.297 148 A C -1.848 175.898 177.584 0.271 0.000 1.467 148 A CA -0.099 52.028 52.037 0.150 0.000 0.731 148 A CB -2.333 16.727 19.000 0.101 0.000 1.085 148 A HN 0.319 nan 8.150 nan 0.000 0.437 149 P HA 0.190 nan 4.420 nan 0.000 0.269 149 P C 1.060 178.412 177.300 0.088 0.000 1.217 149 P CA -0.021 63.161 63.100 0.137 0.000 0.783 149 P CB 0.671 32.458 31.700 0.146 0.000 0.898 150 I N -0.415 120.147 120.570 -0.012 0.000 2.703 150 I HA -0.060 4.113 4.170 0.004 0.000 0.259 150 I C 1.148 177.146 176.117 -0.199 0.000 1.151 150 I CA 1.014 62.151 61.300 -0.271 0.000 1.470 150 I CB 0.119 37.990 38.000 -0.214 0.000 1.112 150 I HN 0.513 nan 8.210 nan 0.000 0.437 151 Q N 0.068 119.855 119.800 -0.023 0.000 2.578 151 Q HA 0.338 4.681 4.340 0.004 0.000 0.284 151 Q C -1.313 174.725 176.000 0.064 0.000 0.960 151 Q CA -0.914 54.894 55.803 0.009 0.000 0.809 151 Q CB 1.948 30.667 28.738 -0.032 0.000 1.462 151 Q HN -0.025 nan 8.270 nan 0.000 0.392 152 L N 1.879 123.100 121.223 -0.003 0.000 2.315 152 L HA 0.259 4.602 4.340 0.004 0.000 0.283 152 L C 0.011 176.829 176.870 -0.087 0.000 1.089 152 L CA 0.780 55.498 54.840 -0.204 0.000 0.833 152 L CB 0.818 42.775 42.059 -0.170 0.000 1.170 152 L HN 0.930 nan 8.230 nan 0.000 0.442 153 D N 2.447 122.806 120.400 -0.069 0.000 2.216 153 D HA 0.037 4.680 4.640 0.004 0.000 0.208 153 D C 0.230 176.620 176.300 0.151 0.000 0.960 153 D CA 1.416 55.487 54.000 0.119 0.000 0.861 153 D CB 0.291 41.342 40.800 0.418 0.000 0.985 153 D HN 0.821 nan 8.370 nan 0.000 0.493 154 H N -2.718 116.300 119.070 -0.086 0.000 2.848 154 H HA 0.294 4.852 4.556 0.004 0.000 0.257 154 H C -1.250 173.923 175.328 -0.257 0.000 1.477 154 H CA -0.563 55.394 56.048 -0.151 0.000 1.143 154 H CB 0.072 29.618 29.762 -0.359 0.000 1.820 154 H HN 0.208 nan 8.280 nan 0.000 0.594 155 C N 0.575 119.648 119.300 -0.377 0.000 3.285 155 C HA 0.763 5.225 4.460 0.004 0.000 0.325 155 C C -1.118 173.498 174.990 -0.624 0.000 1.304 155 C CA -0.958 57.677 59.018 -0.638 0.000 1.319 155 C CB 1.323 28.526 27.740 -0.895 0.000 1.640 155 C HN 0.870 nan 8.230 nan 0.000 0.477 156 L N 2.324 123.095 121.223 -0.752 0.000 2.325 156 L HA 0.744 5.086 4.340 0.004 0.000 0.281 156 L C -1.550 174.973 176.870 -0.580 0.000 1.004 156 L CA -0.531 53.923 54.840 -0.643 0.000 0.823 156 L CB 1.407 43.173 42.059 -0.488 0.000 1.236 156 L HN 0.721 nan 8.230 nan 0.000 0.415 157 L N 4.988 125.768 121.223 -0.738 0.000 2.334 157 L HA 0.457 4.799 4.340 0.004 0.000 0.276 157 L C -0.901 175.933 176.870 -0.060 0.000 1.014 157 L CA -0.292 54.167 54.840 -0.634 0.000 0.815 157 L CB 1.465 42.740 42.059 -1.308 0.000 1.268 157 L HN 0.325 nan 8.230 nan 0.000 0.428 158 Y N 1.512 121.783 120.300 -0.048 0.000 2.342 158 Y HA 0.720 5.272 4.550 0.004 0.000 0.338 158 Y C 0.674 176.821 175.900 0.411 0.000 0.965 158 Y CA -1.036 57.129 58.100 0.109 0.000 1.159 158 Y CB 1.701 40.086 38.460 -0.125 0.000 1.157 158 Y HN 0.593 nan 8.280 nan 0.000 0.486 159 G N 4.202 113.301 108.800 0.498 0.000 2.690 159 G HA2 0.405 4.367 3.960 0.004 0.000 0.291 159 G HA3 0.405 4.367 3.960 0.004 0.000 0.291 159 G C -2.536 172.491 174.900 0.211 0.000 1.403 159 G CA -1.480 43.853 45.100 0.388 0.000 0.864 159 G HN 0.218 nan 8.290 nan 0.000 0.480 160 P HA -0.036 nan 4.420 nan 0.000 0.217 160 P C 0.185 177.501 177.300 0.027 0.000 1.154 160 P CA 0.705 63.837 63.100 0.054 0.000 0.841 160 P CB 0.445 32.161 31.700 0.026 0.000 0.788 161 N N 0.599 119.313 118.700 0.023 0.000 3.170 161 N HA 0.139 4.881 4.740 0.004 0.000 0.305 161 N C 1.065 176.556 175.510 -0.032 0.000 1.499 161 N CA -0.340 52.710 53.050 0.000 0.000 1.110 161 N CB 0.377 38.868 38.487 0.007 0.000 1.390 161 N HN 0.024 nan 8.380 nan 0.000 0.508 162 I N 0.268 120.813 120.570 -0.041 0.000 2.454 162 I HA -0.178 3.995 4.170 0.004 0.000 0.254 162 I C 2.282 178.343 176.117 -0.093 0.000 1.156 162 I CA 0.661 61.900 61.300 -0.101 0.000 1.433 162 I CB -1.178 36.788 38.000 -0.057 0.000 1.082 162 I HN 0.204 nan 8.210 nan 0.000 0.432 163 A N 0.674 123.470 122.820 -0.041 0.000 1.877 163 A HA -0.235 4.087 4.320 0.004 0.000 0.216 163 A C 2.400 179.979 177.584 -0.009 0.000 1.186 163 A CA 1.809 53.836 52.037 -0.017 0.000 0.620 163 A CB -0.622 18.377 19.000 -0.000 0.000 0.822 163 A HN 0.460 nan 8.150 nan 0.000 0.443 164 E N -0.461 119.737 120.200 -0.003 0.000 2.152 164 E HA -0.074 4.278 4.350 0.004 0.000 0.192 164 E C 1.785 178.390 176.600 0.008 0.000 0.983 164 E CA 0.946 57.365 56.400 0.032 0.000 0.818 164 E CB -0.053 29.675 29.700 0.047 0.000 0.758 164 E HN 0.300 nan 8.360 nan 0.000 0.467 165 V N 1.102 120.971 119.914 -0.076 0.000 2.343 165 V HA -0.282 3.840 4.120 0.004 0.000 0.247 165 V C 2.505 178.541 176.094 -0.097 0.000 1.051 165 V CA 2.162 64.366 62.300 -0.160 0.000 1.036 165 V CB -0.553 30.974 31.823 -0.494 0.000 0.654 165 V HN 0.383 nan 8.190 nan 0.000 0.451 166 Q N -0.233 119.501 119.800 -0.111 0.000 2.084 166 Q HA -0.236 4.107 4.340 0.004 0.000 0.202 166 Q C 2.364 178.378 176.000 0.023 0.000 0.978 166 Q CA 1.509 57.287 55.803 -0.040 0.000 0.844 166 Q CB 0.016 28.742 28.738 -0.019 0.000 0.898 166 Q HN 0.501 nan 8.270 nan 0.000 0.426 167 K N 0.504 120.917 120.400 0.021 0.000 2.020 167 K HA -0.174 4.148 4.320 0.004 0.000 0.212 167 K C 2.122 178.665 176.600 -0.096 0.000 1.050 167 K CA 1.443 57.750 56.287 0.035 0.000 0.929 167 K CB -0.650 31.928 32.500 0.129 0.000 0.714 167 K HN 0.365 nan 8.250 nan 0.000 0.443 168 I N 0.102 120.551 120.570 -0.201 0.000 2.151 168 I HA -0.286 3.886 4.170 0.004 0.000 0.243 168 I C 2.360 178.246 176.117 -0.384 0.000 1.080 168 I CA 1.477 62.486 61.300 -0.486 0.000 1.339 168 I CB -0.383 37.391 38.000 -0.376 0.000 1.039 168 I HN -0.041 nan 8.210 nan 0.000 0.409 169 F N 0.868 120.653 119.950 -0.275 0.000 2.186 169 F HA -0.205 4.325 4.527 0.006 0.000 0.299 169 F C 2.903 178.660 175.800 -0.071 0.000 1.090 169 F CA 1.911 59.728 58.000 -0.305 0.000 1.307 169 F CB -0.702 37.988 39.000 -0.517 0.000 1.019 169 F HN 0.194 nan 8.300 nan 0.000 0.489 170 T N -3.155 111.477 114.554 0.130 0.000 2.976 170 T HA -0.021 4.331 4.350 0.004 0.000 0.257 170 T C 1.614 176.364 174.700 0.084 0.000 1.051 170 T CA 0.935 63.133 62.100 0.164 0.000 1.141 170 T CB -0.312 68.652 68.868 0.159 0.000 0.881 170 T HN 0.277 nan 8.240 nan 0.000 0.461 171 E N 0.490 120.689 120.200 -0.002 0.000 2.318 171 E HA 0.109 4.462 4.350 0.004 0.000 0.193 171 E C 1.853 178.399 176.600 -0.089 0.000 0.998 171 E CA 0.429 56.816 56.400 -0.020 0.000 0.859 171 E CB 0.365 30.073 29.700 0.014 0.000 0.812 171 E HN 0.412 nan 8.360 nan 0.000 0.492 172 V N 0.004 119.799 119.914 -0.199 0.000 3.013 172 V HA -0.028 4.095 4.120 0.004 0.000 0.238 172 V C 1.312 177.315 176.094 -0.151 0.000 1.161 172 V CA 0.346 62.508 62.300 -0.231 0.000 1.170 172 V CB 0.282 31.834 31.823 -0.452 0.000 0.917 172 V HN 0.146 nan 8.190 nan 0.000 0.478 173 L N 1.237 122.382 121.223 -0.130 0.000 2.592 173 L HA 0.444 4.786 4.340 0.004 0.000 0.227 173 L C 1.725 178.710 176.870 0.191 0.000 1.127 173 L CA 1.174 56.020 54.840 0.010 0.000 0.884 173 L CB -1.076 40.945 42.059 -0.063 0.000 1.065 173 L HN 0.568 nan 8.230 nan 0.000 0.457 174 G N -0.864 108.034 108.800 0.165 0.000 2.198 174 G HA2 -0.315 3.647 3.960 0.004 0.000 0.257 174 G HA3 -0.315 3.647 3.960 0.004 0.000 0.257 174 G C 0.196 175.228 174.900 0.220 0.000 1.042 174 G CA 0.054 45.243 45.100 0.149 0.000 0.791 174 G HN 0.170 nan 8.290 nan 0.000 0.502 175 F N -0.480 119.540 119.950 0.117 0.000 2.403 175 F HA 0.820 5.349 4.527 0.003 0.000 0.326 175 F C 0.678 176.631 175.800 0.254 0.000 1.099 175 F CA -0.696 57.399 58.000 0.158 0.000 1.036 175 F CB 0.920 40.010 39.000 0.150 0.000 1.336 175 F HN 0.342 nan 8.300 nan 0.000 0.497 176 Y N -1.618 118.863 120.300 0.301 0.000 2.609 176 Y HA 0.598 5.150 4.550 0.004 0.000 0.336 176 Y C -1.760 174.268 175.900 0.212 0.000 1.129 176 Y CA -1.643 56.583 58.100 0.209 0.000 1.040 176 Y CB 0.677 39.230 38.460 0.155 0.000 1.310 176 Y HN 0.432 nan 8.280 nan 0.000 0.460 177 L N 3.044 124.442 121.223 0.292 0.000 2.360 177 L HA 0.236 4.578 4.340 0.004 0.000 0.276 177 L C 0.204 177.228 176.870 0.257 0.000 1.121 177 L CA -0.267 54.699 54.840 0.211 0.000 0.845 177 L CB 1.325 43.513 42.059 0.216 0.000 1.143 177 L HN 0.910 nan 8.230 nan 0.000 0.452 178 V N 3.034 123.052 119.914 0.174 0.000 2.690 178 V HA 0.179 4.301 4.120 0.004 0.000 0.240 178 V C 0.510 176.765 176.094 0.270 0.000 1.078 178 V CA 0.663 63.109 62.300 0.243 0.000 1.102 178 V CB 0.163 32.067 31.823 0.134 0.000 0.800 178 V HN 0.733 nan 8.190 nan 0.000 0.479 179 E N -0.039 120.312 120.200 0.251 0.000 2.413 179 E HA 0.619 4.971 4.350 0.004 0.000 0.277 179 E C -1.163 175.653 176.600 0.359 0.000 0.958 179 E CA -0.784 55.760 56.400 0.240 0.000 0.779 179 E CB 3.017 32.750 29.700 0.056 0.000 1.278 179 E HN 0.350 nan 8.360 nan 0.000 0.456 180 R N -0.711 119.997 120.500 0.346 0.000 2.764 180 R HA 0.703 5.045 4.340 0.004 0.000 0.270 180 R C -1.564 174.981 176.300 0.407 0.000 1.014 180 R CA -0.810 55.536 56.100 0.410 0.000 0.904 180 R CB 1.224 31.692 30.300 0.279 0.000 1.236 180 R HN 0.218 nan 8.270 nan 0.000 0.466 181 V N 2.585 122.750 119.914 0.419 0.000 2.407 181 V HA 0.275 4.397 4.120 0.004 0.000 0.291 181 V C -0.196 176.062 176.094 0.272 0.000 1.018 181 V CA -0.964 61.568 62.300 0.387 0.000 0.842 181 V CB 1.337 33.408 31.823 0.414 0.000 0.996 181 V HN 0.518 nan 8.190 nan 0.000 0.426 182 L N 3.887 125.262 121.223 0.253 0.000 2.476 182 L HA 0.356 4.699 4.340 0.004 0.000 0.264 182 L C 0.935 177.914 176.870 0.181 0.000 1.224 182 L CA 0.808 55.757 54.840 0.181 0.000 0.821 182 L CB 0.838 42.989 42.059 0.154 0.000 1.101 182 L HN 0.878 nan 8.230 nan 0.000 0.488 183 S N -0.092 115.648 115.700 0.067 0.000 2.608 183 S HA 0.561 5.034 4.470 0.004 0.000 0.291 183 S C -2.570 171.940 174.600 -0.150 0.000 1.146 183 S CA -1.720 56.434 58.200 -0.077 0.000 1.043 183 S CB 1.058 64.199 63.200 -0.098 0.000 1.037 183 S HN 0.408 nan 8.310 nan 0.000 0.520 184 P HA -0.043 nan 4.420 nan 0.000 0.170 184 P C 0.004 177.236 177.300 -0.113 0.000 0.837 184 P CA 0.998 63.921 63.100 -0.295 0.000 1.279 184 P CB -0.693 30.746 31.700 -0.435 0.000 1.424 185 D N 2.169 122.550 120.400 -0.032 0.000 2.901 185 D HA -0.208 4.434 4.640 0.004 0.000 0.226 185 D C 1.088 177.374 176.300 -0.024 0.000 1.175 185 D CA 1.704 55.699 54.000 -0.009 0.000 0.720 185 D CB -1.056 39.746 40.800 0.004 0.000 1.069 185 D HN 0.473 nan 8.370 nan 0.000 0.418 186 G N -0.005 108.767 108.800 -0.046 0.000 3.690 186 G HA2 0.149 4.112 3.960 0.004 0.000 0.283 186 G HA3 0.149 4.112 3.960 0.004 0.000 0.283 186 G C -0.025 174.856 174.900 -0.032 0.000 1.057 186 G CA -0.160 44.911 45.100 -0.047 0.000 0.821 186 G HN 0.228 nan 8.290 nan 0.000 0.526 187 D N 1.755 122.147 120.400 -0.014 0.000 7.621 187 D HA -0.058 4.584 4.640 0.004 0.000 0.167 187 D C 0.624 176.931 176.300 0.011 0.000 1.247 187 D CA 1.174 55.179 54.000 0.009 0.000 0.865 187 D CB -0.272 40.538 40.800 0.017 0.000 1.601 187 D HN 0.450 nan 8.370 nan 0.000 0.904 188 S N 0.754 116.460 115.700 0.011 0.000 2.588 188 S HA 0.495 4.967 4.470 0.004 0.000 0.275 188 S C -1.001 173.618 174.600 0.031 0.000 1.130 188 S CA -1.314 56.894 58.200 0.014 0.000 0.855 188 S CB 2.137 65.333 63.200 -0.006 0.000 1.116 188 S HN 0.008 nan 8.310 nan 0.000 0.472 189 D N 2.015 122.440 120.400 0.042 0.000 2.317 189 D HA 0.241 4.883 4.640 0.004 0.000 0.252 189 D C 0.690 177.015 176.300 0.040 0.000 1.174 189 D CA -0.349 53.692 54.000 0.068 0.000 0.866 189 D CB 1.012 41.862 40.800 0.084 0.000 1.127 189 D HN 0.391 nan 8.370 nan 0.000 0.467 190 M N 0.904 120.536 119.600 0.053 0.000 2.447 190 M HA 0.125 4.608 4.480 0.004 0.000 0.264 190 M C 0.894 177.172 176.300 -0.037 0.000 1.095 190 M CA 0.596 55.898 55.300 0.004 0.000 1.125 190 M CB 0.118 32.735 32.600 0.029 0.000 1.389 190 M HN 0.360 nan 8.290 nan 0.000 0.459 191 G N 1.324 110.147 108.800 0.039 0.000 2.753 191 G HA2 0.625 4.588 3.960 0.004 0.000 0.295 191 G HA3 0.625 4.588 3.960 0.004 0.000 0.295 191 G C -1.160 173.783 174.900 0.072 0.000 1.437 191 G CA -0.603 44.471 45.100 -0.045 0.000 1.094 191 G HN 0.268 nan 8.290 nan 0.000 0.540 192 I N -1.918 118.522 120.570 -0.218 0.000 2.646 192 I HA 0.723 4.895 4.170 0.004 0.000 0.299 192 I C -1.103 174.851 176.117 -0.272 0.000 1.036 192 I CA -1.464 59.839 61.300 0.004 0.000 1.074 192 I CB 2.648 40.655 38.000 0.012 0.000 1.258 192 I HN 0.415 nan 8.210 nan 0.000 0.430 193 W N 6.237 127.500 121.300 -0.061 0.000 2.424 193 W HA 0.587 5.249 4.660 0.005 0.000 0.318 193 W C -1.356 175.120 176.519 -0.072 0.000 1.016 193 W CA -0.595 56.674 57.345 -0.128 0.000 1.268 193 W CB 2.036 31.341 29.460 -0.259 0.000 1.297 193 W HN 0.327 nan 8.180 nan 0.000 0.428 194 L N 2.782 124.038 121.223 0.055 0.000 2.325 194 L HA 0.538 4.880 4.340 0.004 0.000 0.278 194 L C 0.337 177.278 176.870 0.120 0.000 1.023 194 L CA -0.544 54.332 54.840 0.061 0.000 0.811 194 L CB 1.827 43.891 42.059 0.009 0.000 1.249 194 L HN 0.157 nan 8.230 nan 0.000 0.431 195 S N 0.426 116.058 115.700 -0.113 0.000 2.526 195 S HA 0.438 4.910 4.470 0.004 0.000 0.293 195 S C 0.046 174.424 174.600 -0.369 0.000 1.092 195 S CA -0.759 57.291 58.200 -0.251 0.000 0.980 195 S CB 1.302 64.216 63.200 -0.477 0.000 1.048 195 S HN 0.789 nan 8.310 nan 0.000 0.483 196 C N 2.580 121.558 119.300 -0.537 0.000 2.742 196 C HA 0.752 5.214 4.460 0.004 0.000 0.283 196 C C 0.715 175.532 174.990 -0.289 0.000 1.451 196 C CA 0.002 58.578 59.018 -0.736 0.000 1.785 196 C CB -2.391 24.405 27.740 -1.573 0.000 2.664 196 C HN 0.760 nan 8.230 nan 0.000 0.544 197 S N -0.436 115.192 115.700 -0.120 0.000 3.725 197 S HA 0.369 4.841 4.470 0.004 0.000 0.307 197 S C 0.097 174.680 174.600 -0.028 0.000 1.149 197 S CA 0.116 58.258 58.200 -0.097 0.000 1.207 197 S CB -0.109 62.953 63.200 -0.230 0.000 1.611 197 S HN 0.644 nan 8.310 nan 0.000 0.592 198 H N 0.367 119.356 119.070 -0.136 0.000 2.486 198 H HA 0.525 5.083 4.556 0.004 0.000 0.284 198 H C -0.467 174.753 175.328 -0.180 0.000 1.103 198 H CA -0.601 55.253 56.048 -0.324 0.000 1.089 198 H CB -0.143 29.130 29.762 -0.816 0.000 1.603 198 H HN 0.291 nan 8.280 nan 0.000 0.557 199 K N 1.214 121.507 120.400 -0.177 0.000 2.126 199 K HA 0.134 4.457 4.320 0.004 0.000 0.257 199 K C 1.607 178.140 176.600 -0.111 0.000 1.007 199 K CA 0.041 56.255 56.287 -0.121 0.000 0.928 199 K CB 2.383 34.812 32.500 -0.119 0.000 1.013 199 K HN -0.008 nan 8.250 nan 0.000 0.473 200 V N -0.754 119.077 119.914 -0.137 0.000 2.392 200 V HA -0.176 3.947 4.120 0.004 0.000 0.249 200 V C 0.707 176.823 176.094 0.038 0.000 1.059 200 V CA 1.157 63.336 62.300 -0.201 0.000 1.051 200 V CB -1.321 30.325 31.823 -0.295 0.000 0.658 200 V HN 0.943 nan 8.190 nan 0.000 0.455 201 H N -2.547 116.423 119.070 -0.166 0.000 3.094 201 H HA 0.418 4.977 4.556 0.004 0.000 0.335 201 H C -0.960 174.326 175.328 -0.070 0.000 1.254 201 H CA -0.614 55.361 56.048 -0.123 0.000 1.240 201 H CB 0.806 30.515 29.762 -0.089 0.000 1.936 201 H HN 0.094 nan 8.280 nan 0.000 0.536 202 D N 1.480 121.887 120.400 0.012 0.000 2.417 202 D HA 0.277 4.919 4.640 0.004 0.000 0.207 202 D C 0.483 176.914 176.300 0.218 0.000 1.075 202 D CA 0.475 54.560 54.000 0.143 0.000 0.851 202 D CB 1.694 42.685 40.800 0.318 0.000 0.976 202 D HN 0.457 nan 8.370 nan 0.000 0.505 203 I N -0.243 120.372 120.570 0.075 0.000 2.836 203 I HA 0.450 4.623 4.170 0.004 0.000 0.298 203 I C -2.216 173.710 176.117 -0.318 0.000 1.600 203 I CA -0.597 60.605 61.300 -0.164 0.000 0.972 203 I CB 2.025 39.936 38.000 -0.148 0.000 1.385 203 I HN -0.152 nan 8.210 nan 0.000 0.520 204 A N 4.318 126.745 122.820 -0.655 0.000 2.594 204 A HA 0.866 5.189 4.320 0.004 0.000 0.295 204 A C -2.116 174.823 177.584 -1.074 0.000 1.071 204 A CA -0.312 51.230 52.037 -0.826 0.000 0.685 204 A CB 1.333 19.626 19.000 -1.178 0.000 1.285 204 A HN 0.462 nan 8.150 nan 0.000 0.405 205 F N 0.301 119.847 119.950 -0.673 0.000 2.563 205 F HA 0.680 5.209 4.527 0.003 0.000 0.316 205 F C -0.048 175.455 175.800 -0.494 0.000 1.076 205 F CA -0.732 56.981 58.000 -0.478 0.000 0.921 205 F CB 2.577 41.368 39.000 -0.348 0.000 1.209 205 F HN 0.359 nan 8.300 nan 0.000 0.462 206 V N 1.369 121.136 119.914 -0.245 0.000 2.656 206 V HA 0.351 4.474 4.120 0.004 0.000 0.307 206 V C -0.569 175.348 176.094 -0.295 0.000 1.051 206 V CA -0.980 61.076 62.300 -0.407 0.000 0.893 206 V CB 1.906 33.255 31.823 -0.791 0.000 0.999 206 V HN 0.680 nan 8.190 nan 0.000 0.426 207 E N 3.440 123.530 120.200 -0.183 0.000 2.415 207 E HA 0.226 4.579 4.350 0.004 0.000 0.263 207 E C -1.575 175.024 176.600 -0.001 0.000 0.995 207 E CA 0.577 56.940 56.400 -0.061 0.000 0.915 207 E CB 0.331 30.002 29.700 -0.048 0.000 0.951 207 E HN 0.502 nan 8.360 nan 0.000 0.449 208 Y N 4.596 124.846 120.300 -0.085 0.000 2.480 208 Y HA 0.267 4.819 4.550 0.004 0.000 0.329 208 Y C -2.300 173.623 175.900 0.037 0.000 1.127 208 Y CA -2.100 55.990 58.100 -0.017 0.000 1.037 208 Y CB 2.135 40.633 38.460 0.064 0.000 1.320 208 Y HN 0.477 nan 8.280 nan 0.000 0.446 209 P HA -0.120 nan 4.420 nan 0.000 0.215 209 P C -0.808 176.414 177.300 -0.131 0.000 1.153 209 P CA 1.548 64.507 63.100 -0.235 0.000 0.853 209 P CB 0.333 31.853 31.700 -0.301 0.000 0.788 210 E N 0.600 120.716 120.200 -0.141 0.000 2.229 210 E HA 0.141 4.493 4.350 0.004 0.000 0.283 210 E C 0.127 176.836 176.600 0.181 0.000 1.030 210 E CA -0.604 55.835 56.400 0.066 0.000 0.836 210 E CB 0.518 30.305 29.700 0.144 0.000 1.068 210 E HN 0.257 nan 8.360 nan 0.000 0.401 211 K N 0.826 121.269 120.400 0.073 0.000 2.126 211 K HA 0.499 4.822 4.320 0.004 0.000 0.257 211 K C 0.851 177.403 176.600 -0.079 0.000 1.007 211 K CA -0.260 56.026 56.287 -0.002 0.000 0.928 211 K CB 0.780 33.252 32.500 -0.046 0.000 1.013 211 K HN 0.587 nan 8.250 nan 0.000 0.473 212 G N 0.178 108.731 108.800 -0.412 0.000 2.184 212 G HA2 -0.228 3.735 3.960 0.004 0.000 0.264 212 G HA3 -0.228 3.735 3.960 0.004 0.000 0.264 212 G C -0.336 174.597 174.900 0.056 0.000 0.975 212 G CA 0.018 44.874 45.100 -0.407 0.000 0.642 212 G HN 0.490 nan 8.290 nan 0.000 0.536 213 K N 0.461 121.000 120.400 0.233 0.000 2.350 213 K HA 0.388 4.711 4.320 0.004 0.000 0.279 213 K C 0.363 177.073 176.600 0.183 0.000 1.027 213 K CA -0.522 55.891 56.287 0.210 0.000 0.969 213 K CB 1.336 33.937 32.500 0.170 0.000 0.954 213 K HN 0.304 nan 8.250 nan 0.000 0.474 214 L N 3.873 125.098 121.223 0.003 0.000 2.272 214 L HA 0.164 4.506 4.340 0.004 0.000 0.289 214 L C 0.836 177.568 176.870 -0.230 0.000 1.032 214 L CA -0.135 54.644 54.840 -0.102 0.000 0.810 214 L CB 1.028 43.053 42.059 -0.058 0.000 1.205 214 L HN 0.757 nan 8.230 nan 0.000 0.422 215 H N 5.196 124.028 119.070 -0.397 0.000 2.355 215 H HA 0.151 4.709 4.556 0.004 0.000 0.303 215 H C -0.193 175.022 175.328 -0.189 0.000 1.061 215 H CA 1.487 57.270 56.048 -0.441 0.000 1.368 215 H CB 0.372 29.844 29.762 -0.483 0.000 1.412 215 H HN 0.760 nan 8.280 nan 0.000 0.523 216 H N -3.206 115.741 119.070 -0.205 0.000 2.984 216 H HA 0.198 4.757 4.556 0.005 0.000 0.298 216 H C -1.489 173.773 175.328 -0.110 0.000 1.378 216 H CA -0.842 55.106 56.048 -0.167 0.000 1.241 216 H CB -0.195 29.404 29.762 -0.271 0.000 1.894 216 H HN 0.181 nan 8.280 nan 0.000 0.511 217 C N 1.209 120.550 119.300 0.069 0.000 2.366 217 C HA 0.687 5.150 4.460 0.004 0.000 0.345 217 C C 0.618 175.593 174.990 -0.025 0.000 1.209 217 C CA -0.154 58.837 59.018 -0.046 0.000 2.050 217 C CB 1.275 29.122 27.740 0.178 0.000 2.359 217 C HN 0.674 nan 8.230 nan 0.000 0.527 218 S N 1.362 116.833 115.700 -0.383 0.000 2.513 218 S HA 0.834 5.306 4.470 0.004 0.000 0.299 218 S C -1.360 172.992 174.600 -0.413 0.000 1.087 218 S CA -0.387 57.649 58.200 -0.273 0.000 1.012 218 S CB 0.438 63.188 63.200 -0.749 0.000 1.044 218 S HN 0.477 nan 8.310 nan 0.000 0.485 219 F N 3.117 123.179 119.950 0.187 0.000 2.495 219 F HA 0.542 5.071 4.527 0.004 0.000 0.327 219 F C -0.145 175.770 175.800 0.193 0.000 1.103 219 F CA -0.971 57.119 58.000 0.150 0.000 0.949 219 F CB 1.520 40.570 39.000 0.082 0.000 1.142 219 F HN 0.436 nan 8.300 nan 0.000 0.457 220 L N 3.980 125.331 121.223 0.214 0.000 2.349 220 L HA 0.532 4.874 4.340 0.004 0.000 0.275 220 L C -1.139 175.719 176.870 -0.021 0.000 1.115 220 L CA -0.077 54.740 54.840 -0.037 0.000 0.820 220 L CB 0.356 42.358 42.059 -0.096 0.000 1.135 220 L HN 0.480 nan 8.230 nan 0.000 0.445 221 L N 3.561 124.724 121.223 -0.100 0.000 2.313 221 L HA 0.459 4.801 4.340 0.004 0.000 0.268 221 L C 1.319 178.164 176.870 -0.042 0.000 1.010 221 L CA -0.079 54.749 54.840 -0.020 0.000 0.814 221 L CB 1.514 43.578 42.059 0.008 0.000 1.304 221 L HN 0.666 nan 8.230 nan 0.000 0.441 222 E N 0.069 120.273 120.200 0.007 0.000 2.047 222 E HA -0.032 4.321 4.350 0.004 0.000 0.191 222 E C 0.115 176.727 176.600 0.020 0.000 0.987 222 E CA 1.235 57.645 56.400 0.016 0.000 0.799 222 E CB 0.123 29.840 29.700 0.028 0.000 0.752 222 E HN 0.638 nan 8.360 nan 0.000 0.449 223 S N -2.167 113.552 115.700 0.031 0.000 2.656 223 S HA 0.117 4.589 4.470 0.004 0.000 0.273 223 S C 0.100 174.787 174.600 0.145 0.000 1.168 223 S CA -0.868 57.383 58.200 0.084 0.000 0.817 223 S CB 0.334 63.578 63.200 0.074 0.000 1.146 223 S HN 0.417 nan 8.310 nan 0.000 0.475 224 W N 1.083 122.368 121.300 -0.025 0.000 2.342 224 W HA -0.138 4.524 4.660 0.004 0.000 0.297 224 W C 1.338 177.840 176.519 -0.030 0.000 1.213 224 W CA 2.035 59.366 57.345 -0.024 0.000 1.251 224 W CB -0.068 29.382 29.460 -0.016 0.000 1.136 224 W HN 0.933 nan 8.180 nan 0.000 0.526 225 E N -0.306 119.859 120.200 -0.059 0.000 2.208 225 E HA -0.235 4.117 4.350 0.004 0.000 0.193 225 E C 2.218 178.695 176.600 -0.204 0.000 0.988 225 E CA 0.788 57.062 56.400 -0.211 0.000 0.828 225 E CB -0.059 29.581 29.700 -0.100 0.000 0.763 225 E HN 0.174 nan 8.360 nan 0.000 0.478 226 Q N 0.016 119.744 119.800 -0.120 0.000 2.167 226 Q HA -0.096 4.246 4.340 0.004 0.000 0.202 226 Q C 2.288 178.208 176.000 -0.133 0.000 0.970 226 Q CA 0.734 56.473 55.803 -0.107 0.000 0.855 226 Q CB -0.186 28.521 28.738 -0.052 0.000 0.911 226 Q HN 0.207 nan 8.270 nan 0.000 0.438 227 V N 1.160 120.978 119.914 -0.160 0.000 2.343 227 V HA -0.245 3.877 4.120 0.004 0.000 0.247 227 V C 2.306 178.213 176.094 -0.312 0.000 1.051 227 V CA 1.553 63.738 62.300 -0.192 0.000 1.036 227 V CB -0.752 30.969 31.823 -0.170 0.000 0.654 227 V HN 0.261 nan 8.190 nan 0.000 0.451 228 L N 0.485 121.427 121.223 -0.468 0.000 2.017 228 L HA -0.146 4.196 4.340 0.004 0.000 0.208 228 L C 2.523 179.246 176.870 -0.244 0.000 1.073 228 L CA 2.072 56.667 54.840 -0.408 0.000 0.745 228 L CB -0.883 40.900 42.059 -0.459 0.000 0.894 228 L HN 0.183 nan 8.230 nan 0.000 0.432 229 R N -0.604 119.771 120.500 -0.208 0.000 2.091 229 R HA -0.159 4.183 4.340 0.004 0.000 0.238 229 R C 2.164 178.386 176.300 -0.131 0.000 1.136 229 R CA 1.414 57.421 56.100 -0.154 0.000 0.959 229 R CB -0.403 29.812 30.300 -0.142 0.000 0.856 229 R HN 0.549 nan 8.270 nan 0.000 0.437 230 A N 0.083 122.830 122.820 -0.122 0.000 1.933 230 A HA -0.094 4.229 4.320 0.004 0.000 0.218 230 A C 2.306 179.839 177.584 -0.084 0.000 1.175 230 A CA 1.754 53.740 52.037 -0.085 0.000 0.628 230 A CB -1.111 17.862 19.000 -0.045 0.000 0.814 230 A HN 0.575 nan 8.150 nan 0.000 0.444 231 G N -0.438 108.294 108.800 -0.114 0.000 2.422 231 G HA2 -0.214 3.749 3.960 0.004 0.000 0.218 231 G HA3 -0.214 3.749 3.960 0.004 0.000 0.218 231 G C 1.159 176.005 174.900 -0.090 0.000 1.146 231 G CA 1.185 46.222 45.100 -0.105 0.000 0.769 231 G HN 0.450 nan 8.290 nan 0.000 0.547 232 D N 0.642 120.980 120.400 -0.103 0.000 2.097 232 D HA -0.049 4.593 4.640 0.004 0.000 0.197 232 D C 2.553 178.806 176.300 -0.079 0.000 0.984 232 D CA 0.458 54.405 54.000 -0.089 0.000 0.826 232 D CB -0.175 40.566 40.800 -0.098 0.000 0.973 232 D HN 0.351 nan 8.370 nan 0.000 0.460 233 I N 0.405 120.921 120.570 -0.090 0.000 2.286 233 I HA -0.236 3.936 4.170 0.004 0.000 0.248 233 I C 2.437 178.505 176.117 -0.081 0.000 1.115 233 I CA 0.711 61.952 61.300 -0.098 0.000 1.392 233 I CB -0.137 37.788 38.000 -0.124 0.000 1.065 233 I HN -0.023 nan 8.210 nan 0.000 0.418 234 M N -0.447 119.121 119.600 -0.054 0.000 2.117 234 M HA -0.216 4.267 4.480 0.004 0.000 0.262 234 M C 2.590 178.889 176.300 -0.002 0.000 1.065 234 M CA 1.751 57.047 55.300 -0.006 0.000 1.114 234 M CB -0.428 32.183 32.600 0.019 0.000 1.361 234 M HN 0.181 nan 8.290 nan 0.000 0.408 235 S N 0.362 116.049 115.700 -0.021 0.000 2.368 235 S HA -0.123 4.350 4.470 0.004 0.000 0.225 235 S C 1.853 176.441 174.600 -0.019 0.000 1.030 235 S CA 1.298 59.488 58.200 -0.017 0.000 0.999 235 S CB -0.128 63.055 63.200 -0.029 0.000 0.844 235 S HN 0.377 nan 8.310 nan 0.000 0.459 236 M N 0.847 120.425 119.600 -0.035 0.000 2.358 236 M HA -0.036 4.447 4.480 0.004 0.000 0.264 236 M C 0.756 177.038 176.300 -0.030 0.000 1.064 236 M CA 1.218 56.496 55.300 -0.037 0.000 1.093 236 M CB -0.324 32.243 32.600 -0.055 0.000 1.401 236 M HN 0.279 nan 8.290 nan 0.000 0.440 237 N N 0.071 118.754 118.700 -0.029 0.000 2.238 237 N HA 0.040 4.782 4.740 0.004 0.000 0.222 237 N C -0.719 174.806 175.510 0.024 0.000 1.133 237 N CA -0.056 52.983 53.050 -0.018 0.000 0.854 237 N CB 0.434 38.882 38.487 -0.064 0.000 1.041 237 N HN 0.079 nan 8.380 nan 0.000 0.510 238 E N -0.945 119.270 120.200 0.025 0.000 2.539 238 E HA -0.186 4.167 4.350 0.004 0.000 0.253 238 E C -0.702 175.939 176.600 0.068 0.000 1.145 238 E CA 0.376 56.799 56.400 0.038 0.000 0.738 238 E CB -1.955 27.764 29.700 0.032 0.000 1.308 238 E HN 0.132 nan 8.360 nan 0.000 0.409 239 V N 1.389 121.360 119.914 0.096 0.000 2.508 239 V HA 0.020 4.143 4.120 0.004 0.000 0.281 239 V C 1.005 177.179 176.094 0.133 0.000 1.041 239 V CA 0.062 62.459 62.300 0.162 0.000 1.016 239 V CB 0.717 32.688 31.823 0.248 0.000 0.984 239 V HN 0.198 nan 8.190 nan 0.000 0.478 240 N N 3.450 122.247 118.700 0.162 0.000 2.452 240 N HA 0.257 4.999 4.740 0.004 0.000 0.266 240 N C -0.690 174.960 175.510 0.234 0.000 1.175 240 N CA -0.401 52.780 53.050 0.219 0.000 0.945 240 N CB 1.070 39.720 38.487 0.272 0.000 1.063 240 N HN 0.449 nan 8.380 nan 0.000 0.472 241 V N 2.326 122.317 119.914 0.127 0.000 2.427 241 V HA 0.032 4.154 4.120 0.004 0.000 0.286 241 V C 0.952 177.004 176.094 -0.070 0.000 1.034 241 V CA -0.482 61.792 62.300 -0.042 0.000 0.893 241 V CB 1.582 33.375 31.823 -0.051 0.000 0.982 241 V HN 0.695 nan 8.190 nan 0.000 0.452 242 D N 3.116 123.248 120.400 -0.446 0.000 2.087 242 D HA -0.019 4.624 4.640 0.004 0.000 0.201 242 D C 0.340 176.560 176.300 -0.133 0.000 0.980 242 D CA 1.254 54.962 54.000 -0.486 0.000 0.849 242 D CB 0.336 40.566 40.800 -0.949 0.000 1.001 242 D HN 0.406 nan 8.370 nan 0.000 0.452 243 I N 0.824 121.301 120.570 -0.154 0.000 2.439 243 I HA 0.477 4.649 4.170 0.004 0.000 0.285 243 I C 0.477 176.494 176.117 -0.166 0.000 1.021 243 I CA -0.708 60.513 61.300 -0.133 0.000 1.091 243 I CB 1.171 39.068 38.000 -0.171 0.000 1.242 243 I HN 0.083 nan 8.210 nan 0.000 0.439 244 G N 7.791 116.523 108.800 -0.112 0.000 2.855 244 G HA2 0.144 4.106 3.960 0.004 0.000 0.248 244 G HA3 0.144 4.106 3.960 0.004 0.000 0.248 244 G C -2.409 172.426 174.900 -0.110 0.000 1.243 244 G CA -0.664 44.377 45.100 -0.098 0.000 0.881 244 G HN 0.590 nan 8.290 nan 0.000 0.598 245 P HA 0.171 nan 4.420 nan 0.000 0.267 245 P C -0.103 177.264 177.300 0.111 0.000 1.209 245 P CA 0.511 63.600 63.100 -0.019 0.000 0.763 245 P CB 1.219 32.843 31.700 -0.126 0.000 0.816 246 T N 1.706 116.323 114.554 0.105 0.000 2.653 246 T HA 0.472 4.824 4.350 0.004 0.000 0.306 246 T C -1.467 173.163 174.700 -0.118 0.000 1.426 246 T CA -0.766 61.345 62.100 0.020 0.000 1.008 246 T CB 1.271 70.066 68.868 -0.122 0.000 1.692 246 T HN 0.455 nan 8.240 nan 0.000 0.483 247 R N 0.987 121.359 120.500 -0.214 0.000 2.514 247 R HA 0.565 4.907 4.340 0.004 0.000 0.301 247 R C -0.926 175.221 176.300 -0.256 0.000 0.962 247 R CA -0.458 55.501 56.100 -0.235 0.000 0.882 247 R CB 0.574 30.740 30.300 -0.223 0.000 1.143 247 R HN 0.653 nan 8.270 nan 0.000 0.452 248 H N 2.620 121.559 119.070 -0.217 0.000 2.502 248 H HA 0.190 4.748 4.556 0.004 0.000 0.327 248 H C 0.802 175.936 175.328 -0.324 0.000 1.099 248 H CA 0.472 56.322 56.048 -0.330 0.000 1.323 248 H CB 2.098 31.643 29.762 -0.363 0.000 1.450 248 H HN 0.983 nan 8.280 nan 0.000 0.502 249 G N 3.049 111.658 108.800 -0.318 0.000 2.403 249 G HA2 -0.097 3.865 3.960 0.004 0.000 0.216 249 G HA3 -0.097 3.865 3.960 0.004 0.000 0.216 249 G C 0.475 175.197 174.900 -0.297 0.000 1.154 249 G CA 0.117 45.073 45.100 -0.240 0.000 0.784 249 G HN 0.391 nan 8.290 nan 0.000 0.538 250 V N 1.372 120.754 119.914 -0.886 0.000 2.555 250 V HA 0.360 4.483 4.120 0.004 0.000 0.286 250 V C 1.344 177.093 176.094 -0.575 0.000 1.044 250 V CA 1.027 62.800 62.300 -0.878 0.000 1.026 250 V CB 0.680 31.582 31.823 -1.535 0.000 0.981 250 V HN 0.569 nan 8.190 nan 0.000 0.480 251 T N 2.701 117.057 114.554 -0.330 0.000 8.650 251 T HA -0.302 4.051 4.350 0.004 0.000 0.321 251 T C 1.229 175.898 174.700 -0.051 0.000 2.013 251 T CA 1.285 63.212 62.100 -0.288 0.000 3.192 251 T CB -0.861 67.719 68.868 -0.480 0.000 2.061 251 T HN 0.877 nan 8.240 nan 0.000 1.035 252 R N -0.103 120.405 120.500 0.014 0.000 4.023 252 R HA -0.164 4.179 4.340 0.004 0.000 0.368 252 R C 0.801 177.147 176.300 0.078 0.000 1.187 252 R CA 0.973 57.118 56.100 0.075 0.000 1.089 252 R CB -2.089 28.312 30.300 0.168 0.000 1.574 252 R HN 0.785 nan 8.270 nan 0.000 0.564 253 G N 0.284 109.166 108.800 0.138 0.000 2.432 253 G HA2 0.351 4.313 3.960 0.004 0.000 0.257 253 G HA3 0.351 4.313 3.960 0.004 0.000 0.257 253 G C 0.094 175.136 174.900 0.237 0.000 1.238 253 G CA -0.311 44.980 45.100 0.319 0.000 0.838 253 G HN 0.247 nan 8.290 nan 0.000 0.547 254 C N 1.639 121.067 119.300 0.212 0.000 2.265 254 C HA 0.742 5.204 4.460 0.004 0.000 0.332 254 C C 0.925 176.077 174.990 0.271 0.000 1.248 254 C CA -0.476 58.618 59.018 0.127 0.000 1.727 254 C CB -0.145 27.636 27.740 0.067 0.000 2.348 254 C HN 0.850 nan 8.230 nan 0.000 0.519 255 T N 2.815 117.413 114.554 0.073 0.000 2.716 255 T HA 0.796 5.149 4.350 0.004 0.000 0.286 255 T C -1.427 173.207 174.700 -0.110 0.000 1.052 255 T CA -0.415 61.718 62.100 0.055 0.000 1.024 255 T CB 0.947 69.815 68.868 -0.000 0.000 1.349 255 T HN 0.539 nan 8.240 nan 0.000 0.525 256 I N 2.130 122.636 120.570 -0.107 0.000 2.571 256 I HA 0.388 4.560 4.170 0.004 0.000 0.289 256 I C -1.462 174.555 176.117 -0.167 0.000 1.115 256 I CA -0.927 60.269 61.300 -0.174 0.000 1.045 256 I CB 1.939 39.869 38.000 -0.116 0.000 1.238 256 I HN 0.537 nan 8.210 nan 0.000 0.424 257 Y N 4.397 124.466 120.300 -0.385 0.000 2.330 257 Y HA 0.797 5.350 4.550 0.004 0.000 0.336 257 Y C 0.380 175.839 175.900 -0.736 0.000 1.036 257 Y CA -1.219 56.530 58.100 -0.585 0.000 1.125 257 Y CB 1.769 39.892 38.460 -0.562 0.000 1.194 257 Y HN 0.614 nan 8.280 nan 0.000 0.469 258 A N 3.391 125.702 122.820 -0.848 0.000 2.594 258 A HA 0.771 5.093 4.320 0.004 0.000 0.291 258 A C -1.896 175.205 177.584 -0.804 0.000 1.105 258 A CA -0.804 50.752 52.037 -0.803 0.000 0.694 258 A CB 1.502 20.144 19.000 -0.596 0.000 1.291 258 A HN 0.670 nan 8.150 nan 0.000 0.410 259 W N 1.484 122.697 121.300 -0.145 0.000 2.606 259 W HA 0.406 5.068 4.660 0.003 0.000 0.332 259 W C -0.647 175.832 176.519 -0.067 0.000 1.052 259 W CA -0.412 56.897 57.345 -0.060 0.000 1.223 259 W CB 1.839 31.238 29.460 -0.102 0.000 1.383 259 W HN 0.965 nan 8.180 nan 0.000 0.524 260 D N 1.579 122.038 120.400 0.099 0.000 2.383 260 D HA 0.203 4.845 4.640 0.004 0.000 0.248 260 D C -1.767 174.289 176.300 -0.406 0.000 1.170 260 D CA -1.651 51.989 54.000 -0.600 0.000 0.977 260 D CB 0.746 41.215 40.800 -0.552 0.000 1.120 260 D HN -0.053 nan 8.370 nan 0.000 0.481 261 P HA -0.142 nan 4.420 nan 0.000 0.216 261 P C 1.125 178.342 177.300 -0.139 0.000 1.154 261 P CA 1.569 64.512 63.100 -0.262 0.000 0.865 261 P CB 0.065 31.636 31.700 -0.216 0.000 0.789 262 S N -2.281 113.358 115.700 -0.102 0.000 2.522 262 S HA 0.190 4.663 4.470 0.004 0.000 0.227 262 S C 1.605 176.176 174.600 -0.049 0.000 0.986 262 S CA 1.020 59.193 58.200 -0.045 0.000 0.929 262 S CB -0.645 62.558 63.200 0.004 0.000 0.769 262 S HN 0.404 nan 8.310 nan 0.000 0.529 263 G N 1.470 110.241 108.800 -0.048 0.000 2.184 263 G HA2 -0.206 3.757 3.960 0.004 0.000 0.206 263 G HA3 -0.206 3.757 3.960 0.004 0.000 0.206 263 G C -0.290 174.677 174.900 0.111 0.000 0.995 263 G CA -0.543 44.518 45.100 -0.064 0.000 0.651 263 G HN 0.521 nan 8.290 nan 0.000 0.511 264 N N 0.581 119.378 118.700 0.161 0.000 2.497 264 N HA 0.441 5.183 4.740 0.004 0.000 0.271 264 N C 0.364 176.080 175.510 0.344 0.000 1.142 264 N CA -0.308 52.877 53.050 0.225 0.000 0.965 264 N CB 0.669 39.298 38.487 0.236 0.000 1.077 264 N HN 0.398 nan 8.380 nan 0.000 0.462 265 R N 2.808 123.445 120.500 0.228 0.000 2.357 265 R HA 0.335 4.678 4.340 0.004 0.000 0.296 265 R C -1.082 175.276 176.300 0.097 0.000 1.052 265 R CA -0.343 55.715 56.100 -0.070 0.000 0.988 265 R CB 0.362 30.393 30.300 -0.449 0.000 1.025 265 R HN 0.590 nan 8.270 nan 0.000 0.469 266 F N 0.124 120.046 119.950 -0.048 0.000 2.620 266 F HA 0.564 5.093 4.527 0.004 0.000 0.320 266 F C -1.107 174.738 175.800 0.074 0.000 1.069 266 F CA -1.150 56.933 58.000 0.139 0.000 0.953 266 F CB 1.425 40.603 39.000 0.297 0.000 1.322 266 F HN 0.499 nan 8.300 nan 0.000 0.479 267 E N 0.627 120.995 120.200 0.280 0.000 2.266 267 E HA 0.546 4.898 4.350 0.004 0.000 0.268 267 E C -1.701 175.162 176.600 0.439 0.000 0.879 267 E CA -0.982 55.541 56.400 0.205 0.000 0.762 267 E CB 2.251 32.078 29.700 0.211 0.000 1.199 267 E HN 0.874 nan 8.360 nan 0.000 0.422 268 T N 1.902 116.657 114.554 0.333 0.000 2.892 268 T HA 0.593 4.945 4.350 0.004 0.000 0.311 268 T C -0.638 174.287 174.700 0.374 0.000 1.033 268 T CA -0.722 61.600 62.100 0.370 0.000 0.991 268 T CB -0.012 69.002 68.868 0.243 0.000 0.981 268 T HN 0.390 nan 8.240 nan 0.000 0.457 269 F N 2.265 122.320 119.950 0.176 0.000 2.726 269 F HA 0.969 5.498 4.527 0.004 0.000 0.324 269 F C -1.484 174.414 175.800 0.164 0.000 1.140 269 F CA -2.112 55.988 58.000 0.167 0.000 0.964 269 F CB 1.668 40.792 39.000 0.206 0.000 1.399 269 F HN 0.752 nan 8.300 nan 0.000 0.491 270 M N 0.749 120.114 119.600 -0.390 0.000 2.682 270 M HA 0.917 5.400 4.480 0.004 0.000 0.272 270 M C -0.413 175.810 176.300 -0.128 0.000 1.232 270 M CA -0.081 54.942 55.300 -0.461 0.000 0.849 270 M CB 1.489 34.007 32.600 -0.137 0.000 1.695 270 M HN 2.233 nan 8.290 nan 0.000 0.481 271 G N -0.588 108.155 108.800 -0.094 0.000 2.582 271 G HA2 0.554 4.516 3.960 0.004 0.000 0.222 271 G HA3 0.554 4.516 3.960 0.004 0.000 0.222 271 G C 0.050 174.986 174.900 0.059 0.000 1.311 271 G CA -0.027 45.088 45.100 0.026 0.000 0.915 271 G HN 3.098 nan 8.290 nan 0.000 0.528 272 G N -2.423 106.398 108.800 0.034 0.000 2.640 272 G HA2 0.575 4.538 3.960 0.004 0.000 0.686 272 G HA3 0.575 4.538 3.960 0.004 0.000 0.686 272 G C -0.147 174.627 174.900 -0.210 0.000 1.229 272 G CA 0.271 45.332 45.100 -0.065 0.000 0.796 272 G HN 2.282 nan 8.290 nan 0.000 0.654 273 Y N -0.195 120.022 120.300 -0.139 0.000 2.330 273 Y HA 0.774 5.326 4.550 0.004 0.000 0.387 273 Y C 0.940 176.557 175.900 -0.472 0.000 1.365 273 Y CA -0.511 57.456 58.100 -0.222 0.000 1.828 273 Y CB 0.642 39.118 38.460 0.026 0.000 1.696 273 Y HN 0.582 nan 8.280 nan 0.000 0.616 274 H N 1.047 120.364 119.070 0.411 0.000 2.541 274 H HA 0.305 4.863 4.556 0.004 0.000 0.246 274 H C -2.713 172.770 175.328 0.258 0.000 1.341 274 H CA -1.827 54.358 56.048 0.229 0.000 1.469 274 H CB 0.500 30.378 29.762 0.193 0.000 1.472 274 H HN 0.481 nan 8.280 nan 0.000 0.503 275 P HA 0.181 nan 4.420 nan 0.000 0.276 275 P C -0.756 176.421 177.300 -0.205 0.000 1.244 275 P CA -0.149 63.126 63.100 0.291 0.000 0.801 275 P CB 1.518 33.532 31.700 0.524 0.000 1.006 276 Y N -0.687 119.269 120.300 -0.573 0.000 2.581 276 Y HA 0.283 4.836 4.550 0.004 0.000 0.345 276 Y C -1.381 174.132 175.900 -0.645 0.000 1.036 276 Y CA -1.995 55.823 58.100 -0.470 0.000 1.042 276 Y CB 1.390 39.474 38.460 -0.627 0.000 1.289 276 Y HN 0.203 nan 8.280 nan 0.000 0.471 277 P HA -0.231 nan 4.420 nan 0.000 0.218 277 P C 0.733 177.776 177.300 -0.430 0.000 1.152 277 P CA 2.262 64.819 63.100 -0.906 0.000 0.857 277 P CB 0.183 31.656 31.700 -0.378 0.000 0.787 278 D N -2.745 117.562 120.400 -0.155 0.000 2.363 278 D HA -0.127 4.515 4.640 0.004 0.000 0.226 278 D C 0.319 176.775 176.300 0.260 0.000 1.020 278 D CA 0.083 54.109 54.000 0.042 0.000 0.892 278 D CB -0.661 40.184 40.800 0.074 0.000 0.900 278 D HN 0.273 nan 8.370 nan 0.000 0.531 279 Y N 0.867 121.175 120.300 0.013 0.000 2.307 279 Y HA 0.190 4.743 4.550 0.004 0.000 0.324 279 Y C 1.270 177.240 175.900 0.116 0.000 1.238 279 Y CA -1.037 57.123 58.100 0.099 0.000 1.280 279 Y CB 1.038 39.619 38.460 0.202 0.000 1.248 279 Y HN -0.235 nan 8.280 nan 0.000 0.508 280 E N 3.779 124.115 120.200 0.227 0.000 2.277 280 E HA 0.217 4.570 4.350 0.004 0.000 0.274 280 E C -2.284 174.436 176.600 0.201 0.000 1.022 280 E CA -1.778 54.723 56.400 0.168 0.000 0.853 280 E CB 0.940 30.687 29.700 0.079 0.000 1.086 280 E HN 0.378 nan 8.360 nan 0.000 0.397 281 P HA 0.196 nan 4.420 nan 0.000 0.274 281 P C -0.324 177.057 177.300 0.135 0.000 1.231 281 P CA -0.196 63.031 63.100 0.212 0.000 0.790 281 P CB 0.861 32.690 31.700 0.216 0.000 0.951 282 L N 0.978 122.286 121.223 0.141 0.000 2.379 282 L HA 0.402 4.745 4.340 0.004 0.000 0.269 282 L C 0.768 177.690 176.870 0.087 0.000 1.084 282 L CA -0.367 54.506 54.840 0.055 0.000 0.802 282 L CB 1.147 43.235 42.059 0.047 0.000 1.175 282 L HN 0.403 nan 8.230 nan 0.000 0.448 283 S N -0.277 115.404 115.700 -0.032 0.000 2.599 283 S HA 0.625 5.098 4.470 0.004 0.000 0.294 283 S C -1.666 172.844 174.600 -0.150 0.000 1.094 283 S CA -0.600 57.621 58.200 0.035 0.000 0.931 283 S CB 1.608 64.825 63.200 0.029 0.000 1.093 283 S HN 0.377 nan 8.310 nan 0.000 0.488 284 W N 1.457 122.782 121.300 0.040 0.000 2.839 284 W HA 0.416 5.078 4.660 0.004 0.000 0.334 284 W C 0.130 176.707 176.519 0.097 0.000 1.064 284 W CA -0.654 56.719 57.345 0.048 0.000 1.236 284 W CB 1.128 30.611 29.460 0.039 0.000 1.405 284 W HN 0.676 nan 8.180 nan 0.000 0.478 285 T N -0.579 114.119 114.554 0.240 0.000 2.919 285 T HA -0.036 4.316 4.350 0.004 0.000 0.302 285 T C 0.693 175.573 174.700 0.300 0.000 1.031 285 T CA -0.204 62.028 62.100 0.219 0.000 1.127 285 T CB 0.867 69.818 68.868 0.138 0.000 0.952 285 T HN 0.473 nan 8.240 nan 0.000 0.540 286 Y N 2.919 123.308 120.300 0.149 0.000 2.114 286 Y HA -0.274 4.278 4.550 0.004 0.000 0.282 286 Y C 2.023 178.016 175.900 0.155 0.000 1.165 286 Y CA 2.566 60.736 58.100 0.118 0.000 1.148 286 Y CB -0.626 37.861 38.460 0.045 0.000 0.972 286 Y HN 0.909 nan 8.280 nan 0.000 0.504 287 D N -1.308 119.223 120.400 0.218 0.000 2.218 287 D HA -0.196 4.446 4.640 0.004 0.000 0.204 287 D C 1.379 177.742 176.300 0.106 0.000 0.976 287 D CA 1.403 55.482 54.000 0.131 0.000 0.853 287 D CB -0.653 40.241 40.800 0.157 0.000 0.939 287 D HN 0.299 nan 8.370 nan 0.000 0.481 288 N N -1.213 117.587 118.700 0.167 0.000 2.276 288 N HA 0.095 4.838 4.740 0.004 0.000 0.212 288 N C -0.540 175.125 175.510 0.258 0.000 1.127 288 N CA -0.512 52.660 53.050 0.204 0.000 0.834 288 N CB -0.255 38.377 38.487 0.241 0.000 1.014 288 N HN 0.170 nan 8.380 nan 0.000 0.491 289 F N 0.000 119.942 119.950 -0.013 0.000 2.286 289 F HA 0.000 4.529 4.527 0.004 0.000 0.279 289 F CA 0.000 57.949 58.000 -0.084 0.000 1.383 289 F CB 0.000 38.889 39.000 -0.184 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574