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 1duz_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.767 174.900 -0.221 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 2 S N -0.179 115.357 115.700 -0.273 0.000 2.600 2 S HA 0.677 5.147 4.470 -0.000 0.000 0.265 2 S C -0.415 173.809 174.600 -0.626 0.000 1.325 2 S CA -0.284 57.768 58.200 -0.246 0.000 1.002 2 S CB 0.401 63.527 63.200 -0.124 0.000 0.921 2 S HN 0.543 nan 8.310 nan 0.000 0.554 3 H N -0.527 118.543 119.070 0.000 0.000 2.990 3 H HA 0.614 5.169 4.556 -0.000 0.000 0.343 3 H C -0.862 174.455 175.328 -0.019 0.000 1.270 3 H CA -0.711 55.317 56.048 -0.033 0.000 1.118 3 H CB 1.672 31.360 29.762 -0.123 0.000 1.861 3 H HN 0.715 nan 8.280 nan 0.000 0.544 4 S N 0.475 116.259 115.700 0.140 0.000 2.588 4 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 4 S C -0.923 173.760 174.600 0.138 0.000 1.157 4 S CA -0.994 57.278 58.200 0.119 0.000 0.824 4 S CB 2.821 66.081 63.200 0.100 0.000 1.126 4 S HN 0.618 nan 8.310 nan 0.000 0.464 5 M N 1.544 121.239 119.600 0.158 0.000 2.327 5 M HA 0.658 5.138 4.480 -0.000 0.000 0.298 5 M C -1.813 174.566 176.300 0.131 0.000 1.065 5 M CA -0.314 55.097 55.300 0.185 0.000 0.916 5 M CB 1.664 34.410 32.600 0.242 0.000 1.630 5 M HN 0.798 nan 8.290 nan 0.000 0.442 6 R N 3.425 123.927 120.500 0.004 0.000 2.651 6 R HA 0.429 4.769 4.340 -0.000 0.000 0.278 6 R C -2.191 173.775 176.300 -0.556 0.000 1.010 6 R CA -0.596 55.350 56.100 -0.257 0.000 0.896 6 R CB 2.127 32.152 30.300 -0.458 0.000 1.211 6 R HN 0.735 nan 8.270 nan 0.000 0.456 7 Y N 1.606 121.565 120.300 -0.569 0.000 2.377 7 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 7 Y C -0.257 174.960 175.900 -1.139 0.000 1.011 7 Y CA -0.470 57.149 58.100 -0.801 0.000 1.093 7 Y CB 1.436 39.351 38.460 -0.909 0.000 1.201 7 Y HN 0.363 nan 8.280 nan 0.000 0.455 8 F N 3.575 123.136 119.950 -0.649 0.000 2.507 8 F HA 0.603 5.130 4.527 -0.000 0.000 0.325 8 F C -1.147 174.219 175.800 -0.723 0.000 1.116 8 F CA -1.098 56.616 58.000 -0.476 0.000 0.930 8 F CB 1.160 40.017 39.000 -0.239 0.000 1.146 8 F HN 0.203 nan 8.300 nan 0.000 0.447 9 F N 0.574 120.553 119.950 0.048 0.000 2.556 9 F HA 0.652 5.179 4.527 0.000 0.000 0.314 9 F C -0.203 175.497 175.800 -0.167 0.000 1.106 9 F CA -0.881 57.041 58.000 -0.130 0.000 0.911 9 F CB 2.477 41.470 39.000 -0.012 0.000 1.190 9 F HN 0.205 nan 8.300 nan 0.000 0.448 10 T N 1.638 116.147 114.554 -0.075 0.000 2.881 10 T HA 0.526 4.876 4.350 -0.000 0.000 0.291 10 T C -0.788 173.904 174.700 -0.014 0.000 0.990 10 T CA -0.745 61.331 62.100 -0.040 0.000 0.976 10 T CB 1.515 70.356 68.868 -0.044 0.000 0.970 10 T HN 0.474 nan 8.240 nan 0.000 0.438 11 S N 1.950 117.684 115.700 0.057 0.000 2.513 11 S HA 0.778 5.248 4.470 -0.000 0.000 0.299 11 S C -0.687 174.000 174.600 0.146 0.000 1.087 11 S CA -0.683 57.623 58.200 0.175 0.000 1.012 11 S CB 1.535 64.891 63.200 0.260 0.000 1.044 11 S HN 0.514 nan 8.310 nan 0.000 0.485 12 V N 2.970 122.966 119.914 0.137 0.000 2.569 12 V HA 0.439 4.559 4.120 -0.000 0.000 0.301 12 V C 0.058 176.218 176.094 0.110 0.000 1.044 12 V CA -0.935 61.429 62.300 0.106 0.000 0.874 12 V CB 1.848 33.707 31.823 0.060 0.000 1.002 12 V HN 0.984 nan 8.190 nan 0.000 0.424 13 S N 5.027 120.803 115.700 0.126 0.000 2.576 13 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 13 S C 0.023 174.668 174.600 0.075 0.000 1.339 13 S CA -0.604 57.666 58.200 0.117 0.000 1.039 13 S CB 0.712 64.008 63.200 0.160 0.000 0.902 13 S HN 0.723 nan 8.310 nan 0.000 0.516 14 R N 1.493 122.032 120.500 0.065 0.000 2.629 14 R HA 0.298 4.638 4.340 -0.000 0.000 0.277 14 R C -3.036 173.287 176.300 0.040 0.000 1.637 14 R CA -1.602 54.523 56.100 0.042 0.000 1.663 14 R CB 0.760 31.082 30.300 0.037 0.000 1.228 14 R HN 0.456 nan 8.270 nan 0.000 0.632 15 P HA -0.070 nan 4.420 nan 0.000 0.261 15 P C 0.949 178.265 177.300 0.027 0.000 1.183 15 P CA 1.386 64.510 63.100 0.040 0.000 0.761 15 P CB 0.854 32.581 31.700 0.045 0.000 0.785 16 G N 3.918 112.733 108.800 0.025 0.000 2.417 16 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.233 16 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.233 16 G C 0.849 175.759 174.900 0.017 0.000 1.103 16 G CA -0.242 44.869 45.100 0.019 0.000 0.647 16 G HN 0.558 nan 8.290 nan 0.000 0.512 17 R N 1.638 122.150 120.500 0.019 0.000 2.555 17 R HA 0.469 4.809 4.340 -0.000 0.000 0.272 17 R C 1.266 177.579 176.300 0.022 0.000 1.089 17 R CA 0.649 56.759 56.100 0.018 0.000 1.126 17 R CB -0.202 30.107 30.300 0.015 0.000 1.250 17 R HN 1.560 nan 8.270 nan 0.000 0.551 18 G N 1.108 109.923 108.800 0.025 0.000 2.660 18 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.247 18 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.247 18 G C -0.803 174.120 174.900 0.039 0.000 1.328 18 G CA -0.980 44.138 45.100 0.029 0.000 0.884 18 G HN 0.173 nan 8.290 nan 0.000 0.531 19 E N 1.705 121.931 120.200 0.043 0.000 2.437 19 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 19 E C -1.489 175.154 176.600 0.073 0.000 1.030 19 E CA -0.825 55.608 56.400 0.056 0.000 0.934 19 E CB 0.091 29.826 29.700 0.059 0.000 0.943 19 E HN 0.447 nan 8.360 nan 0.000 0.444 20 P HA 0.069 nan 4.420 nan 0.000 0.269 20 P C -0.156 177.229 177.300 0.141 0.000 1.215 20 P CA -0.209 62.958 63.100 0.112 0.000 0.780 20 P CB 0.569 32.347 31.700 0.131 0.000 0.898 21 R N 1.933 122.513 120.500 0.132 0.000 2.438 21 R HA 0.382 4.722 4.340 -0.000 0.000 0.287 21 R C -1.126 175.319 176.300 0.241 0.000 1.077 21 R CA -0.049 56.138 56.100 0.145 0.000 1.034 21 R CB -0.288 30.060 30.300 0.081 0.000 0.993 21 R HN 0.429 nan 8.270 nan 0.000 0.459 22 F N 5.712 125.722 119.950 0.100 0.000 2.518 22 F HA 0.568 5.095 4.527 0.000 0.000 0.323 22 F C -1.427 174.473 175.800 0.167 0.000 1.129 22 F CA -0.941 57.148 58.000 0.149 0.000 0.920 22 F CB 1.110 40.249 39.000 0.231 0.000 1.160 22 F HN 0.410 nan 8.300 nan 0.000 0.440 23 I N 5.580 125.869 120.570 -0.469 0.000 2.466 23 I HA 0.679 4.849 4.170 -0.000 0.000 0.289 23 I C -0.871 174.903 176.117 -0.571 0.000 1.026 23 I CA -0.781 60.287 61.300 -0.386 0.000 1.078 23 I CB 1.942 39.832 38.000 -0.183 0.000 1.249 23 I HN 0.788 nan 8.210 nan 0.000 0.429 24 A N 6.424 129.003 122.820 -0.401 0.000 2.355 24 A HA 0.912 5.232 4.320 -0.000 0.000 0.317 24 A C -0.855 176.622 177.584 -0.178 0.000 1.094 24 A CA -0.567 51.278 52.037 -0.320 0.000 0.764 24 A CB 1.617 20.602 19.000 -0.024 0.000 1.230 24 A HN 0.600 nan 8.150 nan 0.000 0.448 25 V N -0.471 119.324 119.914 -0.198 0.000 2.925 25 V HA 0.969 5.089 4.120 -0.000 0.000 0.311 25 V C 0.019 176.066 176.094 -0.078 0.000 1.104 25 V CA -0.150 62.088 62.300 -0.103 0.000 0.954 25 V CB 1.486 33.304 31.823 -0.009 0.000 1.022 25 V HN 1.478 nan 8.190 nan 0.000 0.427 26 G N 2.001 110.622 108.800 -0.298 0.000 2.461 26 G HA2 0.704 4.664 3.960 -0.000 0.000 0.323 26 G HA3 0.704 4.664 3.960 -0.000 0.000 0.323 26 G C -1.884 172.853 174.900 -0.272 0.000 1.229 26 G CA -0.589 44.170 45.100 -0.568 0.000 0.941 26 G HN 0.660 nan 8.290 nan 0.000 0.477 27 Y N 0.364 120.703 120.300 0.065 0.000 2.536 27 Y HA 0.573 5.123 4.550 -0.000 0.000 0.347 27 Y C -0.092 176.062 175.900 0.423 0.000 1.000 27 Y CA -0.886 57.428 58.100 0.357 0.000 1.051 27 Y CB 2.839 41.480 38.460 0.302 0.000 1.259 27 Y HN 0.376 nan 8.280 nan 0.000 0.468 28 V N 3.779 124.022 119.914 0.550 0.000 2.448 28 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 28 V C -0.324 175.975 176.094 0.342 0.000 1.025 28 V CA -0.791 61.687 62.300 0.297 0.000 0.859 28 V CB 1.147 33.014 31.823 0.074 0.000 0.988 28 V HN 0.970 nan 8.190 nan 0.000 0.431 29 D N 3.163 123.721 120.400 0.264 0.000 3.417 29 D HA -0.241 4.399 4.640 -0.000 0.000 0.163 29 D C 0.536 177.014 176.300 0.296 0.000 1.070 29 D CA 1.764 55.902 54.000 0.230 0.000 1.047 29 D CB -0.258 40.686 40.800 0.239 0.000 0.514 29 D HN 0.732 nan 8.370 nan 0.000 0.532 30 D N 0.532 121.124 120.400 0.320 0.000 2.342 30 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 30 D C -0.124 176.570 176.300 0.658 0.000 1.101 30 D CA 0.447 54.685 54.000 0.396 0.000 0.837 30 D CB 0.124 41.024 40.800 0.165 0.000 0.938 30 D HN 0.076 nan 8.370 nan 0.000 0.508 31 T N 1.256 116.176 114.554 0.610 0.000 2.770 31 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 31 T C 0.165 174.980 174.700 0.191 0.000 0.997 31 T CA -0.516 61.852 62.100 0.446 0.000 0.949 31 T CB 2.219 71.376 68.868 0.481 0.000 0.941 31 T HN -0.007 nan 8.240 nan 0.000 0.457 32 Q N 2.480 122.112 119.800 -0.281 0.000 2.364 32 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 32 Q C -0.098 175.775 176.000 -0.212 0.000 0.999 32 Q CA 0.068 55.419 55.803 -0.754 0.000 0.886 32 Q CB 0.305 28.521 28.738 -0.870 0.000 1.243 32 Q HN 0.821 nan 8.270 nan 0.000 0.415 33 F N 2.123 121.860 119.950 -0.356 0.000 2.834 33 F HA 0.308 4.835 4.527 0.000 0.000 0.332 33 F C -0.560 175.098 175.800 -0.237 0.000 1.056 33 F CA -0.329 57.428 58.000 -0.405 0.000 1.178 33 F CB 0.238 38.862 39.000 -0.626 0.000 1.037 33 F HN 0.203 nan 8.300 nan 0.000 0.580 34 V N 0.535 120.013 119.914 -0.727 0.000 3.159 34 V HA 0.897 5.017 4.120 -0.000 0.000 0.308 34 V C -0.971 174.978 176.094 -0.241 0.000 1.190 34 V CA -1.243 60.845 62.300 -0.353 0.000 1.037 34 V CB 1.986 33.663 31.823 -0.245 0.000 1.060 34 V HN 0.557 nan 8.190 nan 0.000 0.437 35 R N 1.395 121.850 120.500 -0.076 0.000 2.710 35 R HA 0.828 5.168 4.340 -0.000 0.000 0.270 35 R C -2.091 174.276 176.300 0.111 0.000 1.021 35 R CA -0.620 55.457 56.100 -0.039 0.000 0.889 35 R CB 1.908 32.151 30.300 -0.094 0.000 1.243 35 R HN 0.846 nan 8.270 nan 0.000 0.464 36 F N 1.352 121.276 119.950 -0.044 0.000 2.556 36 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 36 F C -1.583 174.212 175.800 -0.008 0.000 1.106 36 F CA -0.718 57.298 58.000 0.026 0.000 0.911 36 F CB 2.370 41.456 39.000 0.144 0.000 1.190 36 F HN 0.727 nan 8.300 nan 0.000 0.448 37 D N 2.573 122.584 120.400 -0.648 0.000 2.620 37 D HA 0.200 4.840 4.640 -0.000 0.000 0.252 37 D C 0.518 176.473 176.300 -0.574 0.000 1.207 37 D CA -0.041 53.718 54.000 -0.401 0.000 0.884 37 D CB 2.087 42.736 40.800 -0.252 0.000 1.262 37 D HN 0.518 nan 8.370 nan 0.000 0.552 38 S N 2.678 118.272 115.700 -0.176 0.000 2.400 38 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 38 S C 0.946 175.502 174.600 -0.073 0.000 1.025 38 S CA 0.971 59.165 58.200 -0.010 0.000 0.993 38 S CB -0.021 63.352 63.200 0.287 0.000 0.808 38 S HN 0.446 nan 8.310 nan 0.000 0.478 39 D N 2.196 122.551 120.400 -0.074 0.000 2.349 39 D HA 0.436 5.076 4.640 -0.000 0.000 0.224 39 D C 0.809 177.049 176.300 -0.100 0.000 1.029 39 D CA 0.576 54.539 54.000 -0.061 0.000 0.879 39 D CB -0.083 40.694 40.800 -0.037 0.000 0.906 39 D HN 0.612 nan 8.370 nan 0.000 0.528 40 A N 0.300 123.017 122.820 -0.172 0.000 2.296 40 A HA 0.578 4.898 4.320 -0.000 0.000 0.264 40 A C 1.497 179.003 177.584 -0.130 0.000 1.097 40 A CA 0.220 52.162 52.037 -0.159 0.000 0.811 40 A CB 0.683 19.560 19.000 -0.204 0.000 1.072 40 A HN 0.110 nan 8.150 nan 0.000 0.495 41 A N 0.144 122.906 122.820 -0.096 0.000 1.930 41 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 41 A C 2.334 179.887 177.584 -0.052 0.000 1.176 41 A CA 1.957 53.957 52.037 -0.063 0.000 0.632 41 A CB -1.033 17.937 19.000 -0.049 0.000 0.819 41 A HN 1.621 nan 8.150 nan 0.000 0.445 42 S N -1.393 114.267 115.700 -0.067 0.000 2.423 42 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 42 S C 0.873 175.482 174.600 0.015 0.000 1.014 42 S CA 1.152 59.332 58.200 -0.034 0.000 0.965 42 S CB -0.344 62.827 63.200 -0.048 0.000 0.785 42 S HN 0.521 nan 8.310 nan 0.000 0.495 43 Q N 0.294 120.088 119.800 -0.010 0.000 2.457 43 Q HA -0.161 4.179 4.340 -0.000 0.000 0.283 43 Q C -0.369 175.863 176.000 0.388 0.000 1.234 43 Q CA 1.074 56.964 55.803 0.145 0.000 0.877 43 Q CB -1.539 27.293 28.738 0.157 0.000 1.250 43 Q HN 0.754 nan 8.270 nan 0.000 0.481 44 R N -0.766 119.923 120.500 0.315 0.000 2.867 44 R HA 0.594 4.934 4.340 -0.000 0.000 0.268 44 R C -0.069 176.506 176.300 0.458 0.000 1.014 44 R CA -1.267 55.048 56.100 0.358 0.000 0.946 44 R CB 0.897 31.291 30.300 0.157 0.000 1.208 44 R HN 0.089 nan 8.270 nan 0.000 0.477 45 M N 1.655 121.493 119.600 0.397 0.000 2.228 45 M HA 0.117 4.597 4.480 -0.000 0.000 0.351 45 M C -0.816 175.622 176.300 0.231 0.000 1.233 45 M CA 1.021 56.551 55.300 0.384 0.000 1.129 45 M CB 0.508 33.321 32.600 0.355 0.000 1.604 45 M HN 0.386 nan 8.290 nan 0.000 0.457 46 E N 6.103 126.364 120.200 0.103 0.000 2.256 46 E HA 0.533 4.883 4.350 -0.000 0.000 0.267 46 E C -2.559 173.965 176.600 -0.128 0.000 0.892 46 E CA -2.137 54.160 56.400 -0.172 0.000 0.775 46 E CB 1.357 30.966 29.700 -0.153 0.000 1.207 46 E HN 0.485 nan 8.360 nan 0.000 0.420 47 P HA 0.142 nan 4.420 nan 0.000 0.275 47 P C -0.304 176.907 177.300 -0.148 0.000 1.228 47 P CA -0.295 62.751 63.100 -0.091 0.000 0.786 47 P CB 1.018 32.612 31.700 -0.177 0.000 0.927 48 R N 0.617 121.016 120.500 -0.168 0.000 2.549 48 R HA 0.500 4.840 4.340 -0.000 0.000 0.361 48 R C -0.028 176.131 176.300 -0.234 0.000 0.969 48 R CA -0.253 55.730 56.100 -0.195 0.000 1.158 48 R CB 0.801 30.975 30.300 -0.209 0.000 1.456 48 R HN 0.568 nan 8.270 nan 0.000 0.540 49 A N 0.891 123.505 122.820 -0.343 0.000 2.486 49 A HA 0.623 4.943 4.320 -0.000 0.000 0.300 49 A C -2.300 174.991 177.584 -0.489 0.000 1.048 49 A CA -1.226 50.514 52.037 -0.495 0.000 0.696 49 A CB 1.984 20.416 19.000 -0.947 0.000 1.278 49 A HN -0.199 nan 8.150 nan 0.000 0.405 50 P HA -0.131 nan 4.420 nan 0.000 0.216 50 P C 1.318 178.590 177.300 -0.048 0.000 1.150 50 P CA 1.524 64.556 63.100 -0.113 0.000 0.837 50 P CB -0.068 31.631 31.700 -0.002 0.000 0.786 51 W N -1.437 119.880 121.300 0.029 0.000 2.825 51 W HA 0.124 4.784 4.660 0.000 0.000 0.243 51 W C 0.883 177.423 176.519 0.035 0.000 1.293 51 W CA -0.059 57.300 57.345 0.023 0.000 1.403 51 W CB -0.983 28.474 29.460 -0.004 0.000 1.134 51 W HN -0.058 nan 8.180 nan 0.000 0.666 52 I N 0.931 121.395 120.570 -0.177 0.000 4.070 52 I HA 0.070 4.240 4.170 -0.000 0.000 0.328 52 I C 2.152 178.389 176.117 0.199 0.000 1.298 52 I CA 0.377 61.654 61.300 -0.038 0.000 1.173 52 I CB -0.135 37.729 38.000 -0.227 0.000 1.051 52 I HN -0.186 nan 8.210 nan 0.000 0.409 53 E N 0.244 120.519 120.200 0.125 0.000 2.118 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 53 E C 1.104 177.859 176.600 0.259 0.000 0.992 53 E CA 1.020 57.523 56.400 0.171 0.000 0.804 53 E CB 0.048 29.770 29.700 0.037 0.000 0.741 53 E HN 0.476 nan 8.360 nan 0.000 0.458 54 Q N 0.608 120.531 119.800 0.204 0.000 2.280 54 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 54 Q C 0.060 176.180 176.000 0.200 0.000 0.903 54 Q CA 0.271 56.189 55.803 0.192 0.000 0.948 54 Q CB 0.361 29.178 28.738 0.132 0.000 1.058 54 Q HN 0.209 nan 8.270 nan 0.000 0.493 55 E N 0.816 121.133 120.200 0.195 0.000 2.418 55 E HA 0.130 4.480 4.350 -0.000 0.000 0.261 55 E C 0.378 177.073 176.600 0.159 0.000 1.070 55 E CA 0.224 56.627 56.400 0.005 0.000 0.931 55 E CB 0.731 30.105 29.700 -0.543 0.000 0.954 55 E HN 0.228 nan 8.360 nan 0.000 0.439 56 G N 1.780 110.666 108.800 0.144 0.000 2.563 56 G HA2 0.159 4.119 3.960 -0.000 0.000 0.283 56 G HA3 0.159 4.119 3.960 -0.000 0.000 0.283 56 G C -1.561 173.532 174.900 0.322 0.000 1.309 56 G CA -0.668 44.572 45.100 0.234 0.000 1.022 56 G HN 0.348 nan 8.290 nan 0.000 0.501 57 P HA -0.116 nan 4.420 nan 0.000 0.218 57 P C 1.247 178.689 177.300 0.237 0.000 1.149 57 P CA 1.192 64.482 63.100 0.317 0.000 0.817 57 P CB 0.316 32.141 31.700 0.208 0.000 0.785 58 E N -0.028 120.278 120.200 0.177 0.000 2.085 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 58 E C 2.132 178.786 176.600 0.090 0.000 0.994 58 E CA 1.279 57.755 56.400 0.126 0.000 0.801 58 E CB -1.398 28.378 29.700 0.126 0.000 0.743 58 E HN 0.225 nan 8.360 nan 0.000 0.453 59 Y N -0.770 119.506 120.300 -0.040 0.000 2.114 59 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 59 Y C 1.908 177.661 175.900 -0.245 0.000 1.143 59 Y CA 2.404 60.375 58.100 -0.215 0.000 1.135 59 Y CB -0.603 37.618 38.460 -0.398 0.000 0.980 59 Y HN 0.117 nan 8.280 nan 0.000 0.499 60 W N 0.533 121.942 121.300 0.182 0.000 2.388 60 W HA -0.123 4.537 4.660 -0.000 0.000 0.294 60 W C 2.082 178.598 176.519 -0.005 0.000 1.212 60 W CA 0.862 58.254 57.345 0.079 0.000 1.271 60 W CB -0.294 29.256 29.460 0.152 0.000 1.126 60 W HN 0.049 nan 8.180 nan 0.000 0.535 61 D N -0.489 120.034 120.400 0.205 0.000 2.117 61 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 61 D C 2.402 178.711 176.300 0.015 0.000 0.982 61 D CA 1.733 55.800 54.000 0.111 0.000 0.828 61 D CB -1.056 39.800 40.800 0.093 0.000 0.967 61 D HN 0.206 nan 8.370 nan 0.000 0.464 62 G N 0.899 109.669 108.800 -0.051 0.000 2.402 62 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 62 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 62 G C 1.539 176.335 174.900 -0.173 0.000 1.162 62 G CA 0.400 45.435 45.100 -0.108 0.000 0.777 62 G HN 0.118 nan 8.290 nan 0.000 0.539 63 E N 0.545 120.579 120.200 -0.275 0.000 2.106 63 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 63 E C 2.749 179.264 176.600 -0.141 0.000 0.984 63 E CA 1.125 57.353 56.400 -0.285 0.000 0.806 63 E CB -0.795 28.638 29.700 -0.445 0.000 0.750 63 E HN 0.296 nan 8.360 nan 0.000 0.458 64 T N 1.240 115.772 114.554 -0.038 0.000 2.708 64 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 64 T C 1.944 176.585 174.700 -0.099 0.000 1.037 64 T CA 1.534 63.625 62.100 -0.016 0.000 1.146 64 T CB -0.089 68.832 68.868 0.088 0.000 0.865 64 T HN 0.164 nan 8.240 nan 0.000 0.435 65 R N 1.118 121.575 120.500 -0.072 0.000 2.073 65 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 65 R C 2.287 178.523 176.300 -0.106 0.000 1.134 65 R CA 1.560 57.614 56.100 -0.077 0.000 0.952 65 R CB -0.086 30.183 30.300 -0.051 0.000 0.850 65 R HN 0.315 nan 8.270 nan 0.000 0.433 66 K N -0.122 120.210 120.400 -0.114 0.000 2.057 66 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 66 K C 2.026 178.553 176.600 -0.122 0.000 1.049 66 K CA 1.320 57.556 56.287 -0.086 0.000 0.931 66 K CB -0.227 32.211 32.500 -0.105 0.000 0.714 66 K HN 0.076 nan 8.250 nan 0.000 0.440 67 V N 1.739 121.501 119.914 -0.254 0.000 2.515 67 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 67 V C 1.810 177.670 176.094 -0.389 0.000 1.058 67 V CA 1.724 63.831 62.300 -0.321 0.000 1.064 67 V CB -0.183 31.462 31.823 -0.296 0.000 0.675 67 V HN 0.238 nan 8.190 nan 0.000 0.461 68 K N -0.219 119.931 120.400 -0.416 0.000 2.148 68 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 68 K C 2.203 178.654 176.600 -0.249 0.000 1.050 68 K CA 1.292 57.355 56.287 -0.373 0.000 0.942 68 K CB -0.347 32.020 32.500 -0.222 0.000 0.724 68 K HN 0.544 nan 8.250 nan 0.000 0.446 69 A N 0.717 123.444 122.820 -0.154 0.000 1.898 69 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 69 A C 1.650 179.151 177.584 -0.138 0.000 1.181 69 A CA 1.515 53.483 52.037 -0.116 0.000 0.620 69 A CB -0.708 18.251 19.000 -0.069 0.000 0.819 69 A HN 0.249 nan 8.150 nan 0.000 0.442 70 H N -0.358 118.542 119.070 -0.283 0.000 2.319 70 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 70 H C 2.644 177.700 175.328 -0.453 0.000 1.092 70 H CA 1.657 57.520 56.048 -0.308 0.000 1.302 70 H CB -0.492 29.143 29.762 -0.212 0.000 1.373 70 H HN 0.505 nan 8.280 nan 0.000 0.497 71 S N -0.193 115.045 115.700 -0.770 0.000 2.368 71 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 71 S C 2.082 176.427 174.600 -0.425 0.000 1.044 71 S CA 1.590 59.075 58.200 -1.191 0.000 1.062 71 S CB -0.079 62.566 63.200 -0.925 0.000 0.931 71 S HN 0.394 nan 8.310 nan 0.000 0.440 72 Q N 0.382 120.013 119.800 -0.282 0.000 2.119 72 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 72 Q C 2.586 178.498 176.000 -0.146 0.000 0.972 72 Q CA 1.921 57.628 55.803 -0.161 0.000 0.847 72 Q CB -1.421 27.241 28.738 -0.127 0.000 0.903 72 Q HN 0.928 nan 8.270 nan 0.000 0.433 73 T N -2.769 111.664 114.554 -0.201 0.000 2.867 73 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 73 T C 1.550 176.134 174.700 -0.194 0.000 1.057 73 T CA 1.500 63.475 62.100 -0.209 0.000 1.136 73 T CB -0.423 68.279 68.868 -0.277 0.000 0.874 73 T HN 0.357 nan 8.240 nan 0.000 0.466 74 H N 0.494 119.522 119.070 -0.069 0.000 2.457 74 H HA 0.191 4.747 4.556 -0.000 0.000 0.294 74 H C 2.603 177.942 175.328 0.018 0.000 1.064 74 H CA 1.348 57.412 56.048 0.027 0.000 1.330 74 H CB -0.020 29.804 29.762 0.103 0.000 1.395 74 H HN 0.300 nan 8.280 nan 0.000 0.541 75 R N 0.197 120.736 120.500 0.064 0.000 2.075 75 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 75 R C 1.830 178.132 176.300 0.004 0.000 1.126 75 R CA 1.150 57.276 56.100 0.043 0.000 0.963 75 R CB -0.133 30.173 30.300 0.009 0.000 0.858 75 R HN 0.128 nan 8.270 nan 0.000 0.435 76 V N 1.442 121.335 119.914 -0.034 0.000 2.358 76 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 76 V C 1.610 177.652 176.094 -0.087 0.000 1.047 76 V CA 2.001 64.263 62.300 -0.063 0.000 1.035 76 V CB -0.491 31.286 31.823 -0.077 0.000 0.658 76 V HN 0.362 nan 8.190 nan 0.000 0.452 77 D N 0.277 120.632 120.400 -0.074 0.000 2.158 77 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 77 D C 2.082 178.298 176.300 -0.140 0.000 0.995 77 D CA 1.283 55.218 54.000 -0.108 0.000 0.846 77 D CB -0.236 40.551 40.800 -0.022 0.000 0.941 77 D HN 0.351 nan 8.370 nan 0.000 0.456 78 L N 0.308 121.509 121.223 -0.036 0.000 2.201 78 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 78 L C 2.505 179.314 176.870 -0.101 0.000 1.105 78 L CA 1.110 55.936 54.840 -0.023 0.000 0.775 78 L CB -0.410 41.704 42.059 0.092 0.000 0.913 78 L HN 0.074 nan 8.230 nan 0.000 0.440 79 G N -0.872 107.865 108.800 -0.104 0.000 2.394 79 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 79 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 79 G C 1.556 176.320 174.900 -0.227 0.000 1.176 79 G CA 1.096 46.121 45.100 -0.124 0.000 0.786 79 G HN 0.250 nan 8.290 nan 0.000 0.533 80 T N 1.607 115.975 114.554 -0.310 0.000 2.720 80 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 80 T C 2.432 176.654 174.700 -0.797 0.000 1.037 80 T CA 1.093 62.874 62.100 -0.532 0.000 1.144 80 T CB -0.252 68.296 68.868 -0.533 0.000 0.864 80 T HN 0.127 nan 8.240 nan 0.000 0.444 81 L N 0.241 121.078 121.223 -0.643 0.000 2.046 81 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 81 L C 2.888 179.599 176.870 -0.264 0.000 1.077 81 L CA 1.340 55.811 54.840 -0.615 0.000 0.747 81 L CB -0.453 40.982 42.059 -1.040 0.000 0.896 81 L HN 0.137 nan 8.230 nan 0.000 0.432 82 R N -0.028 120.337 120.500 -0.224 0.000 2.096 82 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 82 R C 2.212 178.488 176.300 -0.041 0.000 1.139 82 R CA 1.709 57.747 56.100 -0.103 0.000 0.952 82 R CB -0.529 29.708 30.300 -0.106 0.000 0.854 82 R HN 0.446 nan 8.270 nan 0.000 0.436 83 G N -0.973 107.755 108.800 -0.119 0.000 2.403 83 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 83 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 83 G C 0.908 175.814 174.900 0.009 0.000 1.154 83 G CA 0.333 45.392 45.100 -0.068 0.000 0.784 83 G HN 0.272 nan 8.290 nan 0.000 0.538 84 Y N -0.143 120.072 120.300 -0.142 0.000 2.224 84 Y HA -0.011 4.539 4.550 -0.000 0.000 0.289 84 Y C 2.025 177.735 175.900 -0.317 0.000 1.146 84 Y CA 0.061 57.997 58.100 -0.274 0.000 1.182 84 Y CB -0.640 37.551 38.460 -0.448 0.000 0.983 84 Y HN 0.311 nan 8.280 nan 0.000 0.524 85 Y N -0.426 119.951 120.300 0.128 0.000 2.457 85 Y HA 0.123 4.673 4.550 -0.000 0.000 0.263 85 Y C 0.854 176.794 175.900 0.067 0.000 1.164 85 Y CA -0.205 57.959 58.100 0.107 0.000 1.274 85 Y CB -0.413 38.133 38.460 0.144 0.000 1.097 85 Y HN 0.082 nan 8.280 nan 0.000 0.523 86 N N 1.599 120.383 118.700 0.140 0.000 2.696 86 N HA -0.239 4.501 4.740 -0.000 0.000 0.256 86 N C -0.837 174.735 175.510 0.104 0.000 1.031 86 N CA 0.452 53.557 53.050 0.091 0.000 0.730 86 N CB -0.755 37.777 38.487 0.074 0.000 0.894 86 N HN 0.482 nan 8.380 nan 0.000 0.544 87 Q N -0.155 119.702 119.800 0.096 0.000 2.205 87 Q HA 0.436 4.776 4.340 -0.000 0.000 0.249 87 Q C 0.035 176.082 176.000 0.078 0.000 0.948 87 Q CA -0.709 55.149 55.803 0.092 0.000 0.895 87 Q CB 1.432 30.196 28.738 0.043 0.000 1.249 87 Q HN 0.392 nan 8.270 nan 0.000 0.458 88 S N 0.393 116.157 115.700 0.106 0.000 2.572 88 S HA -0.062 4.408 4.470 -0.000 0.000 0.279 88 S C 0.922 175.584 174.600 0.103 0.000 1.341 88 S CA -0.172 58.083 58.200 0.091 0.000 1.043 88 S CB 0.766 64.018 63.200 0.086 0.000 0.887 88 S HN 0.732 nan 8.310 nan 0.000 0.516 89 E N 3.466 123.708 120.200 0.069 0.000 2.401 89 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 89 E C 1.495 178.142 176.600 0.079 0.000 1.023 89 E CA 1.487 57.926 56.400 0.065 0.000 0.859 89 E CB -0.324 29.401 29.700 0.041 0.000 0.780 89 E HN 0.679 nan 8.360 nan 0.000 0.523 90 A N -0.117 122.750 122.820 0.079 0.000 2.095 90 A HA 0.338 4.658 4.320 -0.000 0.000 0.212 90 A C 1.392 179.008 177.584 0.055 0.000 1.162 90 A CA 0.483 52.557 52.037 0.061 0.000 0.753 90 A CB -0.202 18.822 19.000 0.040 0.000 0.840 90 A HN 0.278 nan 8.150 nan 0.000 0.468 91 G N -0.379 108.472 108.800 0.086 0.000 2.476 91 G HA2 0.415 4.375 3.960 -0.000 0.000 0.286 91 G HA3 0.415 4.375 3.960 -0.000 0.000 0.286 91 G C -0.018 174.834 174.900 -0.080 0.000 1.177 91 G CA 0.386 45.465 45.100 -0.034 0.000 0.870 91 G HN 0.320 nan 8.290 nan 0.000 0.528 92 S N -0.065 115.518 115.700 -0.195 0.000 2.525 92 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 92 S C -0.431 173.962 174.600 -0.345 0.000 1.234 92 S CA -0.594 57.535 58.200 -0.118 0.000 1.058 92 S CB 0.404 63.557 63.200 -0.079 0.000 0.983 92 S HN 0.613 nan 8.310 nan 0.000 0.495 93 H N 1.034 120.114 119.070 0.017 0.000 2.834 93 H HA 0.575 5.131 4.556 -0.000 0.000 0.369 93 H C -0.468 174.875 175.328 0.024 0.000 1.174 93 H CA -0.575 55.460 56.048 -0.021 0.000 1.165 93 H CB 1.986 31.773 29.762 0.042 0.000 1.820 93 H HN 0.557 nan 8.280 nan 0.000 0.558 94 T N 1.572 116.182 114.554 0.094 0.000 2.824 94 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 94 T C -0.807 174.016 174.700 0.205 0.000 0.993 94 T CA -0.674 61.491 62.100 0.108 0.000 0.967 94 T CB 1.146 70.029 68.868 0.026 0.000 0.960 94 T HN 0.185 nan 8.240 nan 0.000 0.441 95 V N 3.786 123.850 119.914 0.249 0.000 2.495 95 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 95 V C -0.403 175.813 176.094 0.203 0.000 1.031 95 V CA -0.686 61.807 62.300 0.322 0.000 0.871 95 V CB 1.835 33.894 31.823 0.394 0.000 0.988 95 V HN 0.828 nan 8.190 nan 0.000 0.432 96 Q N 3.414 123.344 119.800 0.216 0.000 2.387 96 Q HA 0.726 5.066 4.340 -0.000 0.000 0.273 96 Q C -0.775 175.295 176.000 0.117 0.000 1.089 96 Q CA -0.815 55.072 55.803 0.140 0.000 0.824 96 Q CB 3.223 32.043 28.738 0.137 0.000 1.367 96 Q HN 0.670 nan 8.270 nan 0.000 0.443 97 R N 1.996 122.551 120.500 0.090 0.000 2.651 97 R HA 0.597 4.937 4.340 -0.000 0.000 0.278 97 R C -1.800 174.624 176.300 0.206 0.000 1.010 97 R CA -0.573 55.484 56.100 -0.073 0.000 0.896 97 R CB 1.745 31.855 30.300 -0.316 0.000 1.211 97 R HN 0.622 nan 8.270 nan 0.000 0.456 98 M N 4.762 124.441 119.600 0.132 0.000 2.446 98 M HA 0.399 4.879 4.480 -0.000 0.000 0.294 98 M C -2.104 174.326 176.300 0.217 0.000 1.158 98 M CA -0.657 54.678 55.300 0.060 0.000 0.899 98 M CB 2.001 34.589 32.600 -0.019 0.000 1.687 98 M HN 0.735 nan 8.290 nan 0.000 0.455 99 Y N 1.243 121.656 120.300 0.189 0.000 2.581 99 Y HA 0.905 5.455 4.550 -0.000 0.000 0.337 99 Y C -0.591 175.522 175.900 0.354 0.000 1.108 99 Y CA -0.396 57.909 58.100 0.342 0.000 1.033 99 Y CB 1.157 39.900 38.460 0.472 0.000 1.318 99 Y HN 0.969 nan 8.280 nan 0.000 0.459 100 G N -0.365 108.868 108.800 0.721 0.000 2.333 100 G HA2 0.478 4.438 3.960 -0.000 0.000 0.288 100 G HA3 0.478 4.438 3.960 -0.000 0.000 0.288 100 G C -1.572 173.660 174.900 0.554 0.000 1.286 100 G CA -0.393 45.062 45.100 0.593 0.000 0.865 100 G HN 1.683 nan 8.290 nan 0.000 0.506 101 c N -0.988 117.859 118.600 0.411 0.000 2.994 101 c HA 0.924 5.494 4.570 -0.000 0.000 0.304 101 c C -1.367 172.850 174.090 0.211 0.000 1.273 101 c CA -1.129 55.393 56.329 0.321 0.000 1.537 101 c CB 1.702 44.419 42.510 0.346 0.000 2.001 101 c HN 0.753 nan 8.230 nan 0.000 0.471 102 D N 0.718 121.154 120.400 0.061 0.000 2.342 102 D HA 0.721 5.361 4.640 -0.000 0.000 0.243 102 D C -0.253 176.011 176.300 -0.060 0.000 1.019 102 D CA -0.093 53.926 54.000 0.032 0.000 0.864 102 D CB 2.145 42.961 40.800 0.026 0.000 1.315 102 D HN 0.999 nan 8.370 nan 0.000 0.468 103 V N -1.797 118.126 119.914 0.015 0.000 3.040 103 V HA 0.996 5.116 4.120 -0.000 0.000 0.312 103 V C 0.382 176.526 176.094 0.083 0.000 1.115 103 V CA -0.714 61.619 62.300 0.055 0.000 0.998 103 V CB 1.593 33.482 31.823 0.110 0.000 1.042 103 V HN 0.530 nan 8.190 nan 0.000 0.433 104 G N 0.405 109.273 108.800 0.113 0.000 2.736 104 G HA2 0.430 4.390 3.960 -0.000 0.000 0.229 104 G HA3 0.430 4.390 3.960 -0.000 0.000 0.229 104 G C 0.712 175.735 174.900 0.205 0.000 1.380 104 G CA 0.163 45.324 45.100 0.102 0.000 1.040 104 G HN 0.909 nan 8.290 nan 0.000 0.568 105 S N 0.422 116.207 115.700 0.142 0.000 2.440 105 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 105 S C 1.550 176.261 174.600 0.186 0.000 1.010 105 S CA 1.715 60.025 58.200 0.184 0.000 0.972 105 S CB -0.226 63.018 63.200 0.074 0.000 0.774 105 S HN 0.702 nan 8.310 nan 0.000 0.501 106 D N -1.436 119.053 120.400 0.149 0.000 2.325 106 D HA -0.004 4.636 4.640 -0.000 0.000 0.225 106 D C -0.195 176.242 176.300 0.228 0.000 1.096 106 D CA -0.290 53.748 54.000 0.063 0.000 0.844 106 D CB -0.535 40.292 40.800 0.044 0.000 0.925 106 D HN 0.309 nan 8.370 nan 0.000 0.513 107 W N 0.488 121.824 121.300 0.059 0.000 3.904 107 W HA -0.257 4.404 4.660 0.000 0.000 0.312 107 W C -0.191 176.362 176.519 0.057 0.000 1.159 107 W CA -0.431 56.947 57.345 0.055 0.000 0.704 107 W CB -2.578 26.889 29.460 0.013 0.000 2.209 107 W HN 0.097 nan 8.180 nan 0.000 1.468 108 R N -0.021 120.634 120.500 0.258 0.000 2.486 108 R HA 0.476 4.816 4.340 -0.000 0.000 0.286 108 R C 0.336 176.760 176.300 0.206 0.000 0.999 108 R CA -1.080 55.142 56.100 0.204 0.000 0.993 108 R CB 0.414 30.805 30.300 0.152 0.000 1.084 108 R HN -0.145 nan 8.270 nan 0.000 0.487 109 F N 2.624 122.607 119.950 0.054 0.000 2.623 109 F HA -0.152 4.375 4.527 -0.000 0.000 0.386 109 F C 0.313 176.132 175.800 0.030 0.000 1.068 109 F CA 0.586 58.608 58.000 0.036 0.000 1.265 109 F CB 0.457 39.465 39.000 0.014 0.000 1.026 109 F HN 0.365 nan 8.300 nan 0.000 0.568 110 L N 4.874 125.715 121.223 -0.637 0.000 2.663 110 L HA 0.419 4.759 4.340 -0.000 0.000 0.218 110 L C 0.179 176.515 176.870 -0.890 0.000 1.043 110 L CA 0.683 55.226 54.840 -0.495 0.000 0.876 110 L CB -0.344 41.556 42.059 -0.264 0.000 1.263 110 L HN 0.703 nan 8.230 nan 0.000 0.486 111 R N -1.938 117.766 120.500 -1.327 0.000 2.690 111 R HA 0.563 4.903 4.340 -0.000 0.000 0.269 111 R C -1.195 174.598 176.300 -0.845 0.000 1.037 111 R CA -0.223 55.270 56.100 -1.013 0.000 0.877 111 R CB 1.716 31.705 30.300 -0.519 0.000 1.255 111 R HN 0.115 nan 8.270 nan 0.000 0.467 112 G N 1.317 109.863 108.800 -0.423 0.000 2.563 112 G HA2 0.668 4.628 3.960 -0.000 0.000 0.302 112 G HA3 0.668 4.628 3.960 -0.000 0.000 0.302 112 G C -1.923 172.744 174.900 -0.388 0.000 1.301 112 G CA -0.312 44.749 45.100 -0.066 0.000 0.965 112 G HN 0.340 nan 8.290 nan 0.000 0.480 113 Y N -0.773 119.699 120.300 0.287 0.000 2.553 113 Y HA 0.667 5.217 4.550 -0.000 0.000 0.347 113 Y C -0.319 175.835 175.900 0.423 0.000 1.019 113 Y CA -0.986 57.288 58.100 0.289 0.000 1.032 113 Y CB 2.934 41.528 38.460 0.224 0.000 1.284 113 Y HN 0.802 nan 8.280 nan 0.000 0.466 114 H N 1.679 121.045 119.070 0.493 0.000 3.243 114 H HA 0.366 4.922 4.556 -0.000 0.000 0.330 114 H C -1.643 174.045 175.328 0.600 0.000 1.269 114 H CA -0.475 55.884 56.048 0.518 0.000 1.632 114 H CB 0.734 30.738 29.762 0.404 0.000 1.982 114 H HN 0.704 nan 8.280 nan 0.000 0.536 115 Q N 3.248 123.222 119.800 0.291 0.000 2.501 115 Q HA 0.445 4.785 4.340 -0.000 0.000 0.288 115 Q C -1.690 174.545 176.000 0.391 0.000 1.051 115 Q CA -1.147 54.918 55.803 0.436 0.000 0.788 115 Q CB 2.506 31.486 28.738 0.404 0.000 1.469 115 Q HN 0.377 nan 8.270 nan 0.000 0.416 116 Y N -0.624 119.881 120.300 0.340 0.000 2.605 116 Y HA 0.824 5.374 4.550 0.000 0.000 0.343 116 Y C -0.722 175.390 175.900 0.353 0.000 1.036 116 Y CA -0.544 57.770 58.100 0.356 0.000 1.065 116 Y CB 2.852 41.574 38.460 0.436 0.000 1.288 116 Y HN 0.927 nan 8.280 nan 0.000 0.481 117 A N 1.247 124.356 122.820 0.481 0.000 2.475 117 A HA 0.694 5.014 4.320 -0.000 0.000 0.301 117 A C -2.528 175.286 177.584 0.383 0.000 1.059 117 A CA -0.635 51.634 52.037 0.386 0.000 0.710 117 A CB 1.277 20.430 19.000 0.255 0.000 1.288 117 A HN 0.584 nan 8.150 nan 0.000 0.408 118 Y N 1.437 121.832 120.300 0.158 0.000 2.338 118 Y HA 0.428 4.977 4.550 -0.000 0.000 0.333 118 Y C -0.237 175.684 175.900 0.036 0.000 0.968 118 Y CA -1.127 56.999 58.100 0.043 0.000 1.123 118 Y CB 1.088 39.489 38.460 -0.099 0.000 1.165 118 Y HN 0.890 nan 8.280 nan 0.000 0.452 119 D N 4.544 124.747 120.400 -0.328 0.000 2.708 119 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 119 D C 1.142 177.367 176.300 -0.125 0.000 1.146 119 D CA 1.826 55.649 54.000 -0.295 0.000 0.662 119 D CB -1.116 39.401 40.800 -0.472 0.000 1.059 119 D HN 1.258 nan 8.370 nan 0.000 0.428 120 G N -0.007 108.775 108.800 -0.030 0.000 2.148 120 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.254 120 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.254 120 G C 0.214 175.141 174.900 0.045 0.000 0.981 120 G CA 1.052 46.160 45.100 0.013 0.000 0.670 120 G HN 0.753 nan 8.290 nan 0.000 0.528 121 K N 0.185 120.629 120.400 0.074 0.000 2.316 121 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 121 K C -0.796 175.921 176.600 0.195 0.000 0.934 121 K CA -1.136 55.216 56.287 0.108 0.000 0.802 121 K CB 1.979 34.528 32.500 0.082 0.000 1.171 121 K HN -0.074 nan 8.250 nan 0.000 0.426 122 D N 2.058 122.571 120.400 0.187 0.000 2.571 122 D HA -0.108 4.532 4.640 -0.000 0.000 0.231 122 D C -0.274 176.208 176.300 0.304 0.000 1.133 122 D CA 0.752 54.893 54.000 0.235 0.000 0.862 122 D CB 0.432 41.340 40.800 0.180 0.000 1.179 122 D HN 0.638 nan 8.370 nan 0.000 0.474 123 Y N 2.982 123.413 120.300 0.220 0.000 2.583 123 Y HA 0.356 4.905 4.550 -0.000 0.000 0.270 123 Y C 0.173 176.155 175.900 0.135 0.000 1.113 123 Y CA 0.091 58.308 58.100 0.196 0.000 1.307 123 Y CB 0.692 39.297 38.460 0.242 0.000 1.369 123 Y HN 0.408 nan 8.280 nan 0.000 0.506 124 I N 0.849 121.542 120.570 0.204 0.000 2.802 124 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 124 I C -1.823 174.553 176.117 0.431 0.000 1.176 124 I CA -1.016 60.356 61.300 0.120 0.000 1.025 124 I CB 2.093 39.948 38.000 -0.241 0.000 1.243 124 I HN 0.186 nan 8.210 nan 0.000 0.424 125 A N 6.155 129.278 122.820 0.505 0.000 2.520 125 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 125 A C -1.776 176.197 177.584 0.649 0.000 1.051 125 A CA -0.516 51.880 52.037 0.598 0.000 0.690 125 A CB 1.653 20.891 19.000 0.396 0.000 1.281 125 A HN 0.654 nan 8.150 nan 0.000 0.402 126 L N 1.666 123.224 121.223 0.558 0.000 2.380 126 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 126 L C 0.374 177.247 176.870 0.006 0.000 1.138 126 L CA 0.429 55.258 54.840 -0.018 0.000 0.832 126 L CB 0.282 42.252 42.059 -0.148 0.000 1.124 126 L HN 0.711 nan 8.230 nan 0.000 0.454 127 K N 2.983 123.318 120.400 -0.108 0.000 2.102 127 K HA 0.084 4.404 4.320 -0.000 0.000 0.244 127 K C 0.803 177.369 176.600 -0.056 0.000 1.021 127 K CA -0.088 56.180 56.287 -0.031 0.000 0.913 127 K CB 0.602 33.084 32.500 -0.028 0.000 1.062 127 K HN 0.713 nan 8.250 nan 0.000 0.485 128 E N 1.226 121.408 120.200 -0.029 0.000 2.171 128 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 128 E C 1.013 177.596 176.600 -0.027 0.000 0.997 128 E CA 1.955 58.329 56.400 -0.043 0.000 0.810 128 E CB 0.041 29.724 29.700 -0.027 0.000 0.738 128 E HN 0.621 nan 8.360 nan 0.000 0.467 129 D N 0.297 120.675 120.400 -0.036 0.000 2.378 129 D HA -0.162 4.478 4.640 -0.000 0.000 0.227 129 D C 0.981 177.248 176.300 -0.055 0.000 1.012 129 D CA 0.400 54.382 54.000 -0.030 0.000 0.905 129 D CB -0.358 40.424 40.800 -0.030 0.000 0.895 129 D HN 0.441 nan 8.370 nan 0.000 0.532 130 L N -1.662 119.504 121.223 -0.095 0.000 4.001 130 L HA -0.296 4.044 4.340 -0.000 0.000 0.413 130 L C 1.006 177.763 176.870 -0.188 0.000 1.185 130 L CA 0.585 55.341 54.840 -0.140 0.000 0.963 130 L CB -1.613 40.408 42.059 -0.063 0.000 1.976 130 L HN 0.177 nan 8.230 nan 0.000 0.939 131 R N -1.249 119.128 120.500 -0.205 0.000 2.544 131 R HA 0.213 4.553 4.340 -0.000 0.000 0.303 131 R C 0.455 176.616 176.300 -0.232 0.000 0.939 131 R CA 0.727 56.724 56.100 -0.172 0.000 1.102 131 R CB 1.090 31.347 30.300 -0.073 0.000 1.440 131 R HN 0.464 nan 8.270 nan 0.000 0.532 132 S N -1.243 114.252 115.700 -0.341 0.000 2.651 132 S HA 0.596 5.066 4.470 -0.000 0.000 0.279 132 S C -1.395 172.937 174.600 -0.446 0.000 1.148 132 S CA -0.972 57.053 58.200 -0.292 0.000 0.837 132 S CB 1.396 64.559 63.200 -0.061 0.000 1.138 132 S HN 0.180 nan 8.310 nan 0.000 0.478 133 W N 0.139 121.495 121.300 0.093 0.000 2.761 133 W HA 0.605 5.265 4.660 0.000 0.000 0.340 133 W C -0.598 175.954 176.519 0.054 0.000 1.072 133 W CA -0.609 56.798 57.345 0.104 0.000 1.215 133 W CB 2.110 31.633 29.460 0.104 0.000 1.420 133 W HN 0.553 nan 8.180 nan 0.000 0.519 134 T N 2.636 117.392 114.554 0.338 0.000 2.770 134 T HA 0.644 4.994 4.350 -0.000 0.000 0.297 134 T C -0.446 174.323 174.700 0.114 0.000 0.997 134 T CA -0.402 61.807 62.100 0.181 0.000 0.949 134 T CB 0.571 69.534 68.868 0.159 0.000 0.941 134 T HN 0.477 nan 8.240 nan 0.000 0.457 135 A N 2.038 124.861 122.820 0.006 0.000 2.330 135 A HA 0.804 5.124 4.320 -0.000 0.000 0.313 135 A C 0.870 178.392 177.584 -0.104 0.000 1.124 135 A CA -0.697 51.251 52.037 -0.148 0.000 0.774 135 A CB 1.030 19.871 19.000 -0.266 0.000 1.198 135 A HN 0.877 nan 8.150 nan 0.000 0.465 136 A N 1.738 124.497 122.820 -0.101 0.000 2.085 136 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 136 A C 0.649 178.209 177.584 -0.039 0.000 1.191 136 A CA 0.488 52.504 52.037 -0.035 0.000 0.799 136 A CB 0.068 19.081 19.000 0.021 0.000 0.877 136 A HN 0.702 nan 8.150 nan 0.000 0.473 137 D N -1.231 119.125 120.400 -0.074 0.000 2.340 137 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 137 D C 0.839 177.049 176.300 -0.150 0.000 1.080 137 D CA -0.298 53.676 54.000 -0.042 0.000 0.971 137 D CB 1.370 42.206 40.800 0.060 0.000 1.137 137 D HN 0.061 nan 8.370 nan 0.000 0.475 138 M N 1.518 121.037 119.600 -0.136 0.000 2.175 138 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 138 M C 1.671 177.772 176.300 -0.332 0.000 1.063 138 M CA 1.344 56.530 55.300 -0.189 0.000 1.119 138 M CB -0.486 32.030 32.600 -0.140 0.000 1.377 138 M HN 0.513 nan 8.290 nan 0.000 0.415 139 A N -0.226 122.371 122.820 -0.372 0.000 1.858 139 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 139 A C 2.381 179.634 177.584 -0.553 0.000 1.190 139 A CA 2.162 53.854 52.037 -0.575 0.000 0.617 139 A CB -1.524 17.119 19.000 -0.596 0.000 0.827 139 A HN 0.589 nan 8.150 nan 0.000 0.443 140 A N -0.729 121.787 122.820 -0.507 0.000 1.917 140 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 140 A C 2.114 179.272 177.584 -0.710 0.000 1.182 140 A CA 1.974 53.496 52.037 -0.858 0.000 0.633 140 A CB -0.684 17.900 19.000 -0.693 0.000 0.819 140 A HN 0.686 nan 8.150 nan 0.000 0.448 141 Q N -1.266 118.194 119.800 -0.567 0.000 2.167 141 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 141 Q C 2.149 177.553 176.000 -0.993 0.000 0.970 141 Q CA 1.712 57.110 55.803 -0.675 0.000 0.855 141 Q CB -0.321 28.155 28.738 -0.436 0.000 0.911 141 Q HN 0.704 nan 8.270 nan 0.000 0.438 142 T N 0.207 114.313 114.554 -0.747 0.000 2.746 142 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 142 T C 1.899 176.235 174.700 -0.607 0.000 1.039 142 T CA 1.717 63.432 62.100 -0.642 0.000 1.142 142 T CB -0.347 68.105 68.868 -0.694 0.000 0.866 142 T HN 0.328 nan 8.240 nan 0.000 0.444 143 T N 1.628 115.769 114.554 -0.689 0.000 2.708 143 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 143 T C 1.959 176.030 174.700 -1.048 0.000 1.037 143 T CA 1.269 62.877 62.100 -0.819 0.000 1.146 143 T CB -0.190 68.126 68.868 -0.920 0.000 0.865 143 T HN 0.407 nan 8.240 nan 0.000 0.435 144 K N 0.165 120.003 120.400 -0.938 0.000 2.044 144 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 144 K C 2.222 178.564 176.600 -0.431 0.000 1.049 144 K CA 1.659 57.500 56.287 -0.742 0.000 0.927 144 K CB -0.181 32.020 32.500 -0.498 0.000 0.713 144 K HN 0.393 nan 8.250 nan 0.000 0.443 145 H N 0.738 119.633 119.070 -0.291 0.000 2.352 145 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 145 H C 2.035 177.275 175.328 -0.146 0.000 1.097 145 H CA 1.326 57.270 56.048 -0.173 0.000 1.311 145 H CB -0.153 29.514 29.762 -0.159 0.000 1.377 145 H HN 0.257 nan 8.280 nan 0.000 0.504 146 K N -0.229 120.103 120.400 -0.113 0.000 2.032 146 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 146 K C 2.073 178.726 176.600 0.087 0.000 1.048 146 K CA 1.304 57.570 56.287 -0.036 0.000 0.927 146 K CB -0.127 32.331 32.500 -0.070 0.000 0.712 146 K HN 0.293 nan 8.250 nan 0.000 0.441 147 W N 1.595 122.745 121.300 -0.250 0.000 2.465 147 W HA -0.050 4.610 4.660 -0.000 0.000 0.268 147 W C 1.702 178.135 176.519 -0.143 0.000 1.242 147 W CA 0.420 57.598 57.345 -0.278 0.000 1.248 147 W CB -0.635 28.459 29.460 -0.610 0.000 1.118 147 W HN 0.256 nan 8.180 nan 0.000 0.587 148 E N 0.008 120.269 120.200 0.103 0.000 2.046 148 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 148 E C 2.398 178.899 176.600 -0.164 0.000 0.982 148 E CA 1.323 57.756 56.400 0.056 0.000 0.800 148 E CB -0.360 29.397 29.700 0.095 0.000 0.756 148 E HN 0.080 nan 8.360 nan 0.000 0.449 149 A N 1.271 124.034 122.820 -0.096 0.000 1.933 149 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 149 A C 2.240 179.736 177.584 -0.146 0.000 1.175 149 A CA 1.661 53.631 52.037 -0.112 0.000 0.628 149 A CB -0.430 18.558 19.000 -0.020 0.000 0.814 149 A HN 0.271 nan 8.150 nan 0.000 0.444 150 A N -2.130 120.644 122.820 -0.077 0.000 2.251 150 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 150 A C 0.591 178.183 177.584 0.013 0.000 1.187 150 A CA 0.433 52.466 52.037 -0.006 0.000 0.823 150 A CB -0.587 18.425 19.000 0.020 0.000 0.846 150 A HN 0.612 nan 8.150 nan 0.000 0.486 151 H N -1.731 117.389 119.070 0.084 0.000 2.770 151 H HA -0.137 4.419 4.556 -0.000 0.000 0.309 151 H C 1.148 176.508 175.328 0.053 0.000 1.206 151 H CA 0.628 56.723 56.048 0.079 0.000 1.147 151 H CB -2.015 27.770 29.762 0.038 0.000 1.422 151 H HN 0.302 nan 8.280 nan 0.000 0.420 152 V N -0.128 119.837 119.914 0.084 0.000 2.379 152 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 152 V C 2.639 178.795 176.094 0.103 0.000 1.044 152 V CA 1.977 64.264 62.300 -0.022 0.000 1.036 152 V CB -0.566 31.074 31.823 -0.305 0.000 0.664 152 V HN 0.695 nan 8.190 nan 0.000 0.453 153 A N 0.148 123.163 122.820 0.325 0.000 1.908 153 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 153 A C 2.106 179.697 177.584 0.011 0.000 1.181 153 A CA 2.190 54.301 52.037 0.122 0.000 0.627 153 A CB -0.503 18.468 19.000 -0.047 0.000 0.818 153 A HN 0.580 nan 8.150 nan 0.000 0.445 154 E N -0.514 119.723 120.200 0.062 0.000 2.051 154 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 154 E C 2.212 178.812 176.600 0.000 0.000 0.991 154 E CA 1.521 57.940 56.400 0.031 0.000 0.799 154 E CB -0.281 29.460 29.700 0.068 0.000 0.748 154 E HN 0.750 nan 8.360 nan 0.000 0.449 155 Q N 0.005 119.802 119.800 -0.004 0.000 2.096 155 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 155 Q C 2.129 178.099 176.000 -0.049 0.000 0.982 155 Q CA 1.111 56.891 55.803 -0.038 0.000 0.850 155 Q CB -0.064 28.628 28.738 -0.076 0.000 0.901 155 Q HN 0.305 nan 8.270 nan 0.000 0.422 156 L N -0.159 121.015 121.223 -0.081 0.000 2.056 156 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 156 L C 2.688 179.573 176.870 0.025 0.000 1.078 156 L CA 1.178 55.977 54.840 -0.070 0.000 0.749 156 L CB -0.496 41.470 42.059 -0.155 0.000 0.901 156 L HN 0.239 nan 8.230 nan 0.000 0.433 157 R N 0.735 121.222 120.500 -0.021 0.000 2.096 157 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 157 R C 2.265 178.534 176.300 -0.051 0.000 1.139 157 R CA 1.798 57.872 56.100 -0.044 0.000 0.952 157 R CB -0.356 29.901 30.300 -0.071 0.000 0.854 157 R HN 0.333 nan 8.270 nan 0.000 0.436 158 A N 0.203 123.011 122.820 -0.020 0.000 1.908 158 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 158 A C 2.065 179.662 177.584 0.022 0.000 1.181 158 A CA 1.575 53.603 52.037 -0.015 0.000 0.627 158 A CB -0.954 18.051 19.000 0.009 0.000 0.818 158 A HN 0.688 nan 8.150 nan 0.000 0.445 159 Y N 0.401 120.674 120.300 -0.046 0.000 2.133 159 Y HA -0.117 4.434 4.550 0.000 0.000 0.287 159 Y C 1.991 177.914 175.900 0.039 0.000 1.134 159 Y CA 1.916 60.014 58.100 -0.003 0.000 1.133 159 Y CB -0.357 38.083 38.460 -0.033 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.502 160 L N 0.082 121.350 121.223 0.074 0.000 2.083 160 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 160 L C 2.118 178.940 176.870 -0.080 0.000 1.083 160 L CA 1.837 56.714 54.840 0.062 0.000 0.752 160 L CB -0.469 41.740 42.059 0.250 0.000 0.899 160 L HN 0.309 nan 8.230 nan 0.000 0.433 161 E N -0.751 119.244 120.200 -0.341 0.000 2.400 161 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 161 E C 1.652 178.077 176.600 -0.293 0.000 1.012 161 E CA 0.434 56.440 56.400 -0.657 0.000 0.875 161 E CB 0.333 29.592 29.700 -0.736 0.000 0.859 161 E HN 0.524 nan 8.360 nan 0.000 0.498 162 G N 0.453 109.138 108.800 -0.192 0.000 2.583 162 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.214 162 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.214 162 G C 1.337 176.189 174.900 -0.080 0.000 2.072 162 G CA 0.396 45.431 45.100 -0.109 0.000 0.745 162 G HN 0.028 nan 8.290 nan 0.000 0.762 163 T N 0.619 115.128 114.554 -0.075 0.000 2.653 163 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 163 T C 2.312 176.993 174.700 -0.032 0.000 1.035 163 T CA 1.743 63.855 62.100 0.021 0.000 1.154 163 T CB -0.829 68.037 68.868 -0.003 0.000 0.862 163 T HN 0.400 nan 8.240 nan 0.000 0.441 164 c N 1.168 119.523 118.600 -0.408 0.000 2.413 164 c HA -0.069 4.501 4.570 -0.000 0.000 0.276 164 c C 2.789 176.893 174.090 0.023 0.000 1.248 164 c CA 0.738 56.935 56.329 -0.221 0.000 1.742 164 c CB -1.310 41.017 42.510 -0.306 0.000 2.017 164 c HN 0.412 nan 8.230 nan 0.000 0.481 165 V N 0.550 120.476 119.914 0.021 0.000 2.358 165 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 165 V C 2.452 178.532 176.094 -0.025 0.000 1.047 165 V CA 2.270 64.598 62.300 0.047 0.000 1.035 165 V CB -0.793 31.091 31.823 0.102 0.000 0.658 165 V HN 0.591 nan 8.190 nan 0.000 0.452 166 E N -0.952 119.228 120.200 -0.033 0.000 2.033 166 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 166 E C 2.037 178.460 176.600 -0.295 0.000 1.011 166 E CA 2.240 58.560 56.400 -0.135 0.000 0.815 166 E CB -0.236 29.407 29.700 -0.094 0.000 0.755 166 E HN 0.719 nan 8.360 nan 0.000 0.451 167 W N 0.473 121.624 121.300 -0.248 0.000 2.436 167 W HA -0.088 4.572 4.660 0.000 0.000 0.284 167 W C 2.139 178.225 176.519 -0.721 0.000 1.225 167 W CA 0.105 57.147 57.345 -0.505 0.000 1.271 167 W CB -0.480 28.756 29.460 -0.374 0.000 1.114 167 W HN 0.156 nan 8.180 nan 0.000 0.559 168 L N 1.368 122.490 121.223 -0.168 0.000 1.989 168 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 168 L C 2.344 178.980 176.870 -0.390 0.000 1.071 168 L CA 1.947 56.690 54.840 -0.163 0.000 0.749 168 L CB -0.967 41.044 42.059 -0.079 0.000 0.890 168 L HN -0.050 nan 8.230 nan 0.000 0.431 169 R N -0.535 119.716 120.500 -0.415 0.000 2.105 169 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 169 R C 2.393 178.441 176.300 -0.420 0.000 1.135 169 R CA 1.719 57.507 56.100 -0.520 0.000 0.967 169 R CB -0.628 29.562 30.300 -0.184 0.000 0.861 169 R HN 0.499 nan 8.270 nan 0.000 0.442 170 R N 0.297 120.549 120.500 -0.413 0.000 2.073 170 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 170 R C 1.779 177.934 176.300 -0.242 0.000 1.120 170 R CA 1.281 57.164 56.100 -0.361 0.000 0.967 170 R CB -0.220 29.747 30.300 -0.555 0.000 0.862 170 R HN 0.138 nan 8.270 nan 0.000 0.436 171 Y N 1.350 121.488 120.300 -0.271 0.000 2.181 171 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 171 Y C 2.241 177.753 175.900 -0.646 0.000 1.146 171 Y CA 0.860 58.718 58.100 -0.403 0.000 1.164 171 Y CB -0.721 37.479 38.460 -0.433 0.000 0.982 171 Y HN 0.025 nan 8.280 nan 0.000 0.515 172 L N -0.432 120.502 121.223 -0.482 0.000 2.079 172 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 172 L C 2.449 179.123 176.870 -0.326 0.000 1.081 172 L CA 1.786 56.279 54.840 -0.579 0.000 0.752 172 L CB -0.404 41.065 42.059 -0.983 0.000 0.896 172 L HN 0.145 nan 8.230 nan 0.000 0.433 173 E N 0.533 120.615 120.200 -0.196 0.000 2.076 173 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 173 E C 1.829 178.387 176.600 -0.071 0.000 0.979 173 E CA 1.309 57.692 56.400 -0.028 0.000 0.807 173 E CB -0.073 29.656 29.700 0.049 0.000 0.761 173 E HN 0.414 nan 8.360 nan 0.000 0.454 174 N N -0.759 117.886 118.700 -0.091 0.000 2.120 174 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 174 N C 1.230 176.708 175.510 -0.054 0.000 1.024 174 N CA 0.968 54.008 53.050 -0.016 0.000 0.852 174 N CB -0.149 38.391 38.487 0.089 0.000 1.003 174 N HN 0.172 nan 8.380 nan 0.000 0.424 175 G N 0.828 109.430 108.800 -0.331 0.000 3.440 175 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.263 175 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.263 175 G C 0.970 175.668 174.900 -0.338 0.000 1.236 175 G CA -0.342 44.442 45.100 -0.527 0.000 0.927 175 G HN 0.164 nan 8.290 nan 0.000 0.530 176 K N 0.720 121.019 120.400 -0.169 0.000 2.077 176 K HA -0.217 4.103 4.320 -0.000 0.000 0.213 176 K C 2.047 178.625 176.600 -0.037 0.000 1.051 176 K CA 1.831 58.074 56.287 -0.074 0.000 0.929 176 K CB -0.050 32.443 32.500 -0.012 0.000 0.715 176 K HN 0.443 nan 8.250 nan 0.000 0.451 177 E N -0.827 119.360 120.200 -0.021 0.000 2.204 177 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 177 E C 1.720 178.314 176.600 -0.011 0.000 0.990 177 E CA 1.503 57.904 56.400 0.003 0.000 0.821 177 E CB 0.101 29.812 29.700 0.019 0.000 0.750 177 E HN 0.377 nan 8.360 nan 0.000 0.477 178 T N 0.638 115.166 114.554 -0.044 0.000 2.914 178 T HA 0.065 4.415 4.350 -0.000 0.000 0.240 178 T C 1.894 176.525 174.700 -0.114 0.000 1.025 178 T CA 0.224 62.270 62.100 -0.090 0.000 1.198 178 T CB -0.163 68.707 68.868 0.004 0.000 0.892 178 T HN 0.019 nan 8.240 nan 0.000 0.417 179 L N 0.951 122.097 121.223 -0.129 0.000 2.191 179 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 179 L C 2.189 179.147 176.870 0.146 0.000 1.103 179 L CA 1.319 56.143 54.840 -0.027 0.000 0.769 179 L CB -0.412 41.465 42.059 -0.303 0.000 0.908 179 L HN 0.314 nan 8.230 nan 0.000 0.438 180 Q N -0.138 119.720 119.800 0.098 0.000 2.198 180 Q HA 0.104 4.444 4.340 -0.000 0.000 0.209 180 Q C 0.257 176.376 176.000 0.198 0.000 0.848 180 Q CA -0.258 55.655 55.803 0.184 0.000 0.974 180 Q CB 0.563 29.383 28.738 0.137 0.000 1.115 180 Q HN 0.464 nan 8.270 nan 0.000 0.494 181 R N 0.132 120.754 120.500 0.203 0.000 2.553 181 R HA 0.484 4.824 4.340 -0.000 0.000 0.263 181 R C -0.257 176.221 176.300 0.296 0.000 1.066 181 R CA -0.287 55.929 56.100 0.194 0.000 1.135 181 R CB 0.924 31.302 30.300 0.130 0.000 1.148 181 R HN -0.143 nan 8.270 nan 0.000 0.558 182 T N -0.242 114.463 114.554 0.251 0.000 2.890 182 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 182 T C -1.379 173.496 174.700 0.292 0.000 0.993 182 T CA -0.971 61.314 62.100 0.308 0.000 0.979 182 T CB 1.247 70.250 68.868 0.225 0.000 0.967 182 T HN 0.577 nan 8.240 nan 0.000 0.441 183 D N 3.772 124.387 120.400 0.359 0.000 2.392 183 D HA 0.526 5.166 4.640 -0.000 0.000 0.228 183 D C 0.509 176.934 176.300 0.208 0.000 1.074 183 D CA -0.162 53.988 54.000 0.249 0.000 0.838 183 D CB 1.562 42.504 40.800 0.237 0.000 1.067 183 D HN 0.907 nan 8.370 nan 0.000 0.511 184 A N 4.159 127.068 122.820 0.148 0.000 2.466 184 A HA 0.385 4.705 4.320 -0.000 0.000 0.238 184 A C -2.070 175.517 177.584 0.005 0.000 1.074 184 A CA -0.820 51.247 52.037 0.051 0.000 0.774 184 A CB -0.194 18.857 19.000 0.084 0.000 1.015 184 A HN 0.317 nan 8.150 nan 0.000 0.498 185 P HA 0.180 nan 4.420 nan 0.000 0.271 185 P C -0.857 176.498 177.300 0.091 0.000 1.216 185 P CA -0.043 63.088 63.100 0.052 0.000 0.776 185 P CB 0.493 32.131 31.700 -0.104 0.000 0.881 186 K N 1.565 122.057 120.400 0.154 0.000 2.227 186 K HA 0.366 4.686 4.320 -0.000 0.000 0.280 186 K C 0.469 177.182 176.600 0.189 0.000 1.041 186 K CA -0.269 56.101 56.287 0.138 0.000 0.905 186 K CB 0.679 33.255 32.500 0.126 0.000 1.068 186 K HN 0.520 nan 8.250 nan 0.000 0.470 187 T N 0.390 115.040 114.554 0.161 0.000 2.885 187 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 187 T C -0.466 174.391 174.700 0.262 0.000 1.019 187 T CA -0.854 61.359 62.100 0.188 0.000 1.010 187 T CB 1.479 70.399 68.868 0.087 0.000 1.022 187 T HN 0.789 nan 8.240 nan 0.000 0.466 188 H N 0.670 119.860 119.070 0.200 0.000 2.981 188 H HA 0.573 5.129 4.556 -0.000 0.000 0.327 188 H C -1.897 173.633 175.328 0.336 0.000 1.342 188 H CA -1.294 54.873 56.048 0.198 0.000 1.123 188 H CB 1.297 31.131 29.762 0.121 0.000 1.851 188 H HN 0.660 nan 8.280 nan 0.000 0.531 189 M N 0.944 120.775 119.600 0.385 0.000 2.662 189 M HA 0.450 4.930 4.480 -0.000 0.000 0.310 189 M C -0.746 175.936 176.300 0.638 0.000 1.204 189 M CA -0.588 54.997 55.300 0.474 0.000 0.891 189 M CB 2.653 35.631 32.600 0.630 0.000 1.732 189 M HN 0.647 nan 8.290 nan 0.000 0.467 190 T N 0.276 115.123 114.554 0.489 0.000 2.893 190 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 190 T C -1.486 173.236 174.700 0.037 0.000 1.028 190 T CA -0.542 61.776 62.100 0.363 0.000 0.995 190 T CB 1.284 70.349 68.868 0.329 0.000 1.051 190 T HN 0.506 nan 8.240 nan 0.000 0.470 191 H N 2.252 121.188 119.070 -0.224 0.000 2.658 191 H HA 0.324 4.880 4.556 0.000 0.000 0.337 191 H C -1.524 173.716 175.328 -0.148 0.000 1.009 191 H CA -0.349 55.408 56.048 -0.486 0.000 1.231 191 H CB 1.015 30.133 29.762 -1.074 0.000 1.508 191 H HN 0.650 nan 8.280 nan 0.000 0.517 192 H N 3.668 122.488 119.070 -0.416 0.000 2.924 192 H HA 0.410 4.966 4.556 -0.000 0.000 0.333 192 H C -1.187 173.977 175.328 -0.273 0.000 0.979 192 H CA -0.501 55.424 56.048 -0.206 0.000 1.326 192 H CB 1.346 31.016 29.762 -0.153 0.000 1.600 192 H HN 0.781 nan 8.280 nan 0.000 0.520 193 A N 4.458 127.003 122.820 -0.458 0.000 2.524 193 A HA 0.157 4.477 4.320 -0.000 0.000 0.250 193 A C 0.706 178.014 177.584 -0.459 0.000 1.078 193 A CA -0.158 51.659 52.037 -0.366 0.000 0.761 193 A CB 0.343 19.212 19.000 -0.218 0.000 1.012 193 A HN 0.572 nan 8.150 nan 0.000 0.500 194 V N 2.551 122.298 119.914 -0.279 0.000 3.650 194 V HA 0.162 4.282 4.120 -0.000 0.000 0.271 194 V C 0.872 176.891 176.094 -0.126 0.000 1.281 194 V CA 1.572 63.764 62.300 -0.179 0.000 1.120 194 V CB -1.052 30.682 31.823 -0.148 0.000 0.856 194 V HN 1.292 nan 8.190 nan 0.000 0.443 195 S N -1.327 114.305 115.700 -0.113 0.000 2.636 195 S HA 0.048 4.518 4.470 -0.000 0.000 0.266 195 S C 0.188 174.809 174.600 0.034 0.000 1.116 195 S CA 0.030 58.224 58.200 -0.009 0.000 0.893 195 S CB 0.547 63.786 63.200 0.064 0.000 1.171 195 S HN 0.196 nan 8.310 nan 0.000 0.482 196 D N 0.570 121.042 120.400 0.120 0.000 2.312 196 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 196 D C 1.165 177.557 176.300 0.153 0.000 0.964 196 D CA 1.642 55.696 54.000 0.090 0.000 0.877 196 D CB -0.577 40.250 40.800 0.045 0.000 0.924 196 D HN 0.830 nan 8.370 nan 0.000 0.515 197 H N -1.164 117.882 119.070 -0.041 0.000 2.986 197 H HA 0.387 4.943 4.556 -0.000 0.000 0.267 197 H C -0.092 175.204 175.328 -0.054 0.000 1.072 197 H CA -0.323 55.703 56.048 -0.037 0.000 1.202 197 H CB 0.412 30.157 29.762 -0.028 0.000 1.535 197 H HN 0.062 nan 8.280 nan 0.000 0.522 198 E N 0.570 120.600 120.200 -0.282 0.000 2.369 198 E HA 0.756 5.106 4.350 -0.000 0.000 0.270 198 E C -1.114 175.328 176.600 -0.264 0.000 0.909 198 E CA -1.236 54.980 56.400 -0.307 0.000 0.775 198 E CB 2.914 32.366 29.700 -0.414 0.000 1.270 198 E HN 0.290 nan 8.360 nan 0.000 0.445 199 A N 0.809 123.433 122.820 -0.326 0.000 2.572 199 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 199 A C -0.833 176.441 177.584 -0.517 0.000 1.072 199 A CA -0.674 51.093 52.037 -0.450 0.000 0.691 199 A CB 1.827 20.455 19.000 -0.619 0.000 1.291 199 A HN 0.402 nan 8.150 nan 0.000 0.404 200 T N 2.009 116.273 114.554 -0.483 0.000 2.806 200 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 200 T C -0.323 174.051 174.700 -0.543 0.000 0.966 200 T CA 0.066 61.904 62.100 -0.437 0.000 1.060 200 T CB 0.234 68.941 68.868 -0.269 0.000 0.927 200 T HN 0.415 nan 8.240 nan 0.000 0.485 201 L N 3.652 124.531 121.223 -0.573 0.000 2.296 201 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 201 L C 0.300 177.048 176.870 -0.203 0.000 1.023 201 L CA -0.723 53.842 54.840 -0.459 0.000 0.812 201 L CB 1.437 43.108 42.059 -0.647 0.000 1.223 201 L HN 0.443 nan 8.230 nan 0.000 0.421 202 R N 2.914 123.437 120.500 0.040 0.000 2.534 202 R HA 0.503 4.843 4.340 -0.000 0.000 0.301 202 R C -1.510 174.938 176.300 0.247 0.000 0.961 202 R CA -0.454 55.696 56.100 0.083 0.000 0.871 202 R CB 1.852 31.983 30.300 -0.282 0.000 1.170 202 R HN 0.682 nan 8.270 nan 0.000 0.446 203 c N 5.844 124.584 118.600 0.233 0.000 2.322 203 c HA 0.623 5.193 4.570 -0.000 0.000 0.324 203 c C -1.217 172.806 174.090 -0.112 0.000 1.284 203 c CA -0.589 55.762 56.329 0.037 0.000 1.606 203 c CB -0.179 42.140 42.510 -0.318 0.000 2.251 203 c HN 0.903 nan 8.230 nan 0.000 0.502 204 W N 4.069 125.307 121.300 -0.103 0.000 2.573 204 W HA 0.643 5.303 4.660 -0.000 0.000 0.326 204 W C -0.105 176.433 176.519 0.031 0.000 1.049 204 W CA -0.369 56.955 57.345 -0.035 0.000 1.220 204 W CB 1.657 30.939 29.460 -0.297 0.000 1.373 204 W HN 0.931 nan 8.180 nan 0.000 0.507 205 A N 4.416 127.484 122.820 0.413 0.000 2.335 205 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 205 A C -1.399 176.553 177.584 0.613 0.000 1.118 205 A CA -0.550 51.696 52.037 0.348 0.000 0.757 205 A CB 0.677 19.730 19.000 0.088 0.000 1.188 205 A HN 0.702 nan 8.150 nan 0.000 0.460 206 L N 1.306 122.836 121.223 0.511 0.000 2.333 206 L HA 0.487 4.827 4.340 -0.000 0.000 0.263 206 L C 0.726 177.767 176.870 0.286 0.000 1.014 206 L CA -0.548 54.524 54.840 0.386 0.000 0.820 206 L CB 2.191 44.417 42.059 0.278 0.000 1.352 206 L HN 1.132 nan 8.230 nan 0.000 0.421 207 S N 0.200 115.952 115.700 0.087 0.000 3.427 207 S HA -0.250 4.220 4.470 -0.000 0.000 0.373 207 S C -0.410 174.262 174.600 0.121 0.000 0.973 207 S CA 0.862 59.081 58.200 0.031 0.000 1.218 207 S CB -2.596 60.629 63.200 0.042 0.000 0.912 207 S HN 0.507 nan 8.310 nan 0.000 0.483 208 F N -1.727 118.287 119.950 0.108 0.000 2.483 208 F HA 0.900 5.427 4.527 -0.000 0.000 0.329 208 F C -0.322 175.677 175.800 0.332 0.000 1.064 208 F CA -1.948 56.091 58.000 0.065 0.000 0.986 208 F CB 0.757 39.619 39.000 -0.231 0.000 1.218 208 F HN 0.162 nan 8.300 nan 0.000 0.484 209 Y N 2.783 123.365 120.300 0.470 0.000 2.482 209 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 209 Y C -2.888 173.330 175.900 0.530 0.000 1.091 209 Y CA -2.382 56.019 58.100 0.502 0.000 1.027 209 Y CB 2.380 41.032 38.460 0.321 0.000 1.306 209 Y HN 0.553 nan 8.280 nan 0.000 0.446 210 P HA 0.171 nan 4.420 nan 0.000 0.286 210 P C -0.156 177.124 177.300 -0.034 0.000 1.293 210 P CA 0.433 63.140 63.100 -0.655 0.000 0.770 210 P CB 0.963 32.343 31.700 -0.533 0.000 1.206 211 A N -0.900 121.707 122.820 -0.356 0.000 2.067 211 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 211 A C 1.208 178.801 177.584 0.014 0.000 1.158 211 A CA 0.743 52.538 52.037 -0.402 0.000 0.661 211 A CB -1.034 17.255 19.000 -1.185 0.000 0.801 211 A HN 0.673 nan 8.150 nan 0.000 0.452 212 E N -0.166 119.982 120.200 -0.086 0.000 2.376 212 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 212 E C -0.747 175.822 176.600 -0.051 0.000 1.009 212 E CA 0.061 56.405 56.400 -0.093 0.000 0.902 212 E CB 0.210 29.816 29.700 -0.158 0.000 0.972 212 E HN 0.455 nan 8.360 nan 0.000 0.439 213 I N 2.553 123.081 120.570 -0.070 0.000 2.882 213 I HA 0.219 4.389 4.170 -0.000 0.000 0.298 213 I C -1.533 174.517 176.117 -0.112 0.000 1.462 213 I CA -0.361 60.868 61.300 -0.118 0.000 1.000 213 I CB 2.450 40.223 38.000 -0.378 0.000 1.340 213 I HN 0.422 nan 8.210 nan 0.000 0.462 214 T N 6.567 121.056 114.554 -0.107 0.000 2.812 214 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 214 T C -1.256 173.391 174.700 -0.088 0.000 0.990 214 T CA -0.314 61.737 62.100 -0.082 0.000 0.960 214 T CB 1.361 70.192 68.868 -0.061 0.000 0.948 214 T HN 0.374 nan 8.240 nan 0.000 0.438 215 L N 4.459 125.634 121.223 -0.081 0.000 2.439 215 L HA 0.771 5.111 4.340 -0.000 0.000 0.270 215 L C -0.239 176.595 176.870 -0.060 0.000 0.972 215 L CA 0.058 54.844 54.840 -0.091 0.000 0.836 215 L CB 1.605 43.603 42.059 -0.102 0.000 1.255 215 L HN 0.875 nan 8.230 nan 0.000 0.404 216 T N -0.324 114.192 114.554 -0.064 0.000 2.816 216 T HA 0.641 4.991 4.350 -0.000 0.000 0.299 216 T C -1.218 173.483 174.700 0.001 0.000 1.230 216 T CA -0.714 61.395 62.100 0.014 0.000 1.007 216 T CB 0.996 69.885 68.868 0.036 0.000 1.289 216 T HN 0.470 nan 8.240 nan 0.000 0.508 217 W N 0.337 121.716 121.300 0.131 0.000 2.689 217 W HA 0.678 5.338 4.660 0.000 0.000 0.340 217 W C -0.163 176.459 176.519 0.171 0.000 1.060 217 W CA -0.575 56.889 57.345 0.198 0.000 1.218 217 W CB 2.204 31.776 29.460 0.187 0.000 1.410 217 W HN 0.709 nan 8.180 nan 0.000 0.528 218 Q N 1.967 122.102 119.800 0.558 0.000 2.397 218 Q HA 0.513 4.853 4.340 -0.000 0.000 0.275 218 Q C -0.967 175.154 176.000 0.200 0.000 1.090 218 Q CA -1.325 54.649 55.803 0.285 0.000 0.809 218 Q CB 3.176 32.013 28.738 0.165 0.000 1.362 218 Q HN 0.369 nan 8.270 nan 0.000 0.431 219 R N 1.573 122.046 120.500 -0.045 0.000 2.409 219 R HA 0.194 4.534 4.340 -0.000 0.000 0.313 219 R C -1.093 175.105 176.300 -0.169 0.000 0.953 219 R CA -0.154 55.726 56.100 -0.365 0.000 0.849 219 R CB 0.639 30.596 30.300 -0.573 0.000 1.171 219 R HN 0.657 nan 8.270 nan 0.000 0.458 220 D N 3.435 123.764 120.400 -0.118 0.000 2.837 220 D HA -0.178 4.462 4.640 -0.000 0.000 0.230 220 D C 0.743 177.039 176.300 -0.008 0.000 1.152 220 D CA 1.992 55.966 54.000 -0.044 0.000 0.736 220 D CB -1.057 39.707 40.800 -0.061 0.000 1.084 220 D HN 1.064 nan 8.370 nan 0.000 0.429 221 G N -1.321 107.495 108.800 0.027 0.000 2.168 221 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 221 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 221 G C 0.070 174.959 174.900 -0.018 0.000 0.977 221 G CA 0.665 45.779 45.100 0.024 0.000 0.659 221 G HN 0.422 nan 8.290 nan 0.000 0.533 222 E N 0.549 120.738 120.200 -0.020 0.000 2.227 222 E HA 0.406 4.756 4.350 -0.000 0.000 0.268 222 E C -0.133 176.462 176.600 -0.007 0.000 0.990 222 E CA -0.936 55.450 56.400 -0.023 0.000 0.856 222 E CB 0.966 30.651 29.700 -0.026 0.000 1.159 222 E HN 0.192 nan 8.360 nan 0.000 0.401 223 D N 1.197 121.593 120.400 -0.007 0.000 2.583 223 D HA -0.125 4.515 4.640 -0.000 0.000 0.232 223 D C -0.052 176.272 176.300 0.040 0.000 1.128 223 D CA 0.793 54.800 54.000 0.012 0.000 0.859 223 D CB 0.534 41.335 40.800 0.002 0.000 1.169 223 D HN 0.125 nan 8.370 nan 0.000 0.481 224 Q N 2.507 122.355 119.800 0.081 0.000 2.084 224 Q HA 0.075 4.415 4.340 -0.000 0.000 0.230 224 Q C 1.200 177.258 176.000 0.097 0.000 0.806 224 Q CA -0.089 55.778 55.803 0.107 0.000 1.083 224 Q CB 0.572 29.426 28.738 0.194 0.000 1.208 224 Q HN 0.516 nan 8.270 nan 0.000 0.462 225 T N 1.222 115.817 114.554 0.068 0.000 2.635 225 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 225 T C 1.673 176.398 174.700 0.041 0.000 1.040 225 T CA 1.653 63.785 62.100 0.053 0.000 1.156 225 T CB 0.119 69.003 68.868 0.028 0.000 0.863 225 T HN 0.369 nan 8.240 nan 0.000 0.430 226 Q N 0.437 120.255 119.800 0.030 0.000 2.291 226 Q HA -0.096 4.244 4.340 -0.000 0.000 0.205 226 Q C 0.997 177.010 176.000 0.021 0.000 0.970 226 Q CA 1.286 57.101 55.803 0.020 0.000 0.876 226 Q CB -0.056 28.690 28.738 0.013 0.000 0.935 226 Q HN 0.645 nan 8.270 nan 0.000 0.455 227 D N -0.919 119.501 120.400 0.033 0.000 2.368 227 D HA 0.038 4.678 4.640 -0.000 0.000 0.218 227 D C -0.465 175.847 176.300 0.021 0.000 1.112 227 D CA 0.172 54.186 54.000 0.022 0.000 0.834 227 D CB 0.663 41.482 40.800 0.032 0.000 0.953 227 D HN -0.113 nan 8.370 nan 0.000 0.505 228 T N 0.603 115.187 114.554 0.051 0.000 2.794 228 T HA 0.245 4.595 4.350 -0.000 0.000 0.280 228 T C -0.451 174.288 174.700 0.064 0.000 0.987 228 T CA -0.739 61.412 62.100 0.084 0.000 0.993 228 T CB 2.029 70.999 68.868 0.170 0.000 0.939 228 T HN 0.042 nan 8.240 nan 0.000 0.449 229 E N 3.125 123.376 120.200 0.086 0.000 2.115 229 E HA 0.436 4.786 4.350 -0.000 0.000 0.282 229 E C -1.268 175.334 176.600 0.002 0.000 0.987 229 E CA -0.752 55.681 56.400 0.056 0.000 0.797 229 E CB 0.531 30.307 29.700 0.126 0.000 1.086 229 E HN 0.312 nan 8.360 nan 0.000 0.397 230 L N 6.747 127.897 121.223 -0.121 0.000 2.319 230 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 230 L C -0.880 175.760 176.870 -0.385 0.000 1.005 230 L CA -0.844 53.868 54.840 -0.213 0.000 0.828 230 L CB 1.482 43.485 42.059 -0.093 0.000 1.227 230 L HN 0.459 nan 8.230 nan 0.000 0.415 231 V N 1.481 120.978 119.914 -0.695 0.000 2.904 231 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 231 V C 0.393 176.283 176.094 -0.341 0.000 1.067 231 V CA -0.880 61.049 62.300 -0.619 0.000 1.044 231 V CB 1.133 32.392 31.823 -0.941 0.000 1.050 231 V HN 0.874 nan 8.190 nan 0.000 0.475 232 E N 1.162 121.227 120.200 -0.224 0.000 2.442 232 E HA 0.112 4.462 4.350 -0.000 0.000 0.262 232 E C -0.002 176.554 176.600 -0.072 0.000 1.004 232 E CA -0.041 56.285 56.400 -0.123 0.000 0.928 232 E CB 0.505 30.152 29.700 -0.088 0.000 0.937 232 E HN 0.900 nan 8.360 nan 0.000 0.446 233 T N 4.730 119.279 114.554 -0.009 0.000 2.928 233 T HA 0.089 4.439 4.350 -0.000 0.000 0.305 233 T C -0.090 174.687 174.700 0.129 0.000 1.035 233 T CA 0.253 62.416 62.100 0.105 0.000 1.145 233 T CB 0.143 69.086 68.868 0.124 0.000 0.963 233 T HN 0.431 nan 8.240 nan 0.000 0.545 234 R N 3.289 123.910 120.500 0.200 0.000 2.725 234 R HA 0.567 4.907 4.340 -0.000 0.000 0.277 234 R C -3.252 173.173 176.300 0.207 0.000 0.987 234 R CA -2.429 53.779 56.100 0.179 0.000 0.901 234 R CB 1.499 31.858 30.300 0.098 0.000 1.207 234 R HN 0.276 nan 8.270 nan 0.000 0.463 235 P HA 0.078 nan 4.420 nan 0.000 0.276 235 P C 0.027 177.215 177.300 -0.186 0.000 1.243 235 P CA -0.122 62.860 63.100 -0.196 0.000 0.768 235 P CB 1.712 33.374 31.700 -0.064 0.000 0.856 236 A N 3.470 126.108 122.820 -0.304 0.000 2.066 236 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 236 A C 1.704 179.202 177.584 -0.143 0.000 1.157 236 A CA 1.510 53.445 52.037 -0.171 0.000 0.670 236 A CB -1.148 17.745 19.000 -0.177 0.000 0.804 236 A HN 0.690 nan 8.150 nan 0.000 0.453 237 G N -0.197 108.489 108.800 -0.189 0.000 2.238 237 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 237 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 237 G C 0.371 175.197 174.900 -0.123 0.000 0.996 237 G CA 0.731 45.756 45.100 -0.124 0.000 0.632 237 G HN 0.817 nan 8.290 nan 0.000 0.503 238 D N 0.108 120.419 120.400 -0.149 0.000 2.462 238 D HA 0.448 5.088 4.640 -0.000 0.000 0.221 238 D C 1.625 177.841 176.300 -0.140 0.000 1.173 238 D CA 0.467 54.396 54.000 -0.119 0.000 0.831 238 D CB -0.233 40.509 40.800 -0.097 0.000 1.001 238 D HN 1.597 nan 8.370 nan 0.000 0.499 239 G N 0.046 108.729 108.800 -0.195 0.000 2.176 239 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 239 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 239 G C 0.482 175.248 174.900 -0.223 0.000 0.986 239 G CA 0.442 45.438 45.100 -0.173 0.000 0.643 239 G HN 0.822 nan 8.290 nan 0.000 0.522 240 T N -1.886 112.458 114.554 -0.350 0.000 2.919 240 T HA 0.839 5.189 4.350 -0.000 0.000 0.282 240 T C -0.322 173.864 174.700 -0.857 0.000 1.020 240 T CA -0.875 61.026 62.100 -0.332 0.000 0.994 240 T CB 2.375 71.141 68.868 -0.169 0.000 1.180 240 T HN 0.419 nan 8.240 nan 0.000 0.566 241 F N -0.248 119.407 119.950 -0.492 0.000 2.611 241 F HA 0.633 5.160 4.527 -0.000 0.000 0.324 241 F C 0.207 175.395 175.800 -1.020 0.000 1.061 241 F CA -0.869 56.696 58.000 -0.726 0.000 0.954 241 F CB 2.496 41.020 39.000 -0.794 0.000 1.301 241 F HN 0.611 nan 8.300 nan 0.000 0.482 242 Q N 1.017 120.661 119.800 -0.260 0.000 2.421 242 Q HA 0.651 4.991 4.340 -0.000 0.000 0.280 242 Q C -1.509 174.736 176.000 0.409 0.000 1.085 242 Q CA -1.315 54.593 55.803 0.174 0.000 0.807 242 Q CB 3.794 32.691 28.738 0.266 0.000 1.405 242 Q HN 0.507 nan 8.270 nan 0.000 0.419 243 K N 1.406 122.119 120.400 0.521 0.000 2.578 243 K HA 0.474 4.794 4.320 -0.000 0.000 0.269 243 K C -2.020 174.671 176.600 0.151 0.000 0.941 243 K CA -0.601 55.833 56.287 0.244 0.000 0.847 243 K CB 1.862 34.513 32.500 0.251 0.000 1.397 243 K HN 0.745 nan 8.250 nan 0.000 0.422 244 W N 1.225 122.417 121.300 -0.180 0.000 3.033 244 W HA 0.820 5.480 4.660 -0.000 0.000 0.336 244 W C -1.810 174.562 176.519 -0.245 0.000 1.173 244 W CA -1.085 56.006 57.345 -0.423 0.000 1.185 244 W CB 1.291 30.060 29.460 -1.152 0.000 1.425 244 W HN 0.666 nan 8.180 nan 0.000 0.536 245 A N 1.470 124.466 122.820 0.293 0.000 2.386 245 A HA 0.935 5.255 4.320 -0.000 0.000 0.311 245 A C -1.296 176.679 177.584 0.653 0.000 1.068 245 A CA -0.541 51.717 52.037 0.368 0.000 0.743 245 A CB 1.454 20.601 19.000 0.246 0.000 1.258 245 A HN 1.338 nan 8.150 nan 0.000 0.429 246 A N 0.826 123.961 122.820 0.526 0.000 2.498 246 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 246 A C -0.574 176.931 177.584 -0.132 0.000 1.075 246 A CA -0.115 52.053 52.037 0.219 0.000 0.714 246 A CB 1.459 20.470 19.000 0.018 0.000 1.299 246 A HN 2.229 nan 8.150 nan 0.000 0.407 247 V N -1.104 118.473 119.914 -0.562 0.000 2.962 247 V HA 0.847 4.967 4.120 -0.000 0.000 0.313 247 V C -0.629 175.120 176.094 -0.575 0.000 1.099 247 V CA -0.869 61.082 62.300 -0.582 0.000 0.971 247 V CB 1.445 32.755 31.823 -0.856 0.000 1.028 247 V HN 0.740 nan 8.190 nan 0.000 0.430 248 V N 3.359 123.025 119.914 -0.414 0.000 2.370 248 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 248 V C 0.012 175.854 176.094 -0.420 0.000 1.029 248 V CA -0.347 61.726 62.300 -0.378 0.000 0.870 248 V CB 1.313 32.988 31.823 -0.247 0.000 0.984 248 V HN 0.746 nan 8.190 nan 0.000 0.451 249 V N 7.895 127.513 119.914 -0.494 0.000 2.459 249 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 249 V C -2.352 173.601 176.094 -0.235 0.000 1.029 249 V CA -2.168 59.854 62.300 -0.463 0.000 0.874 249 V CB 2.240 33.638 31.823 -0.708 0.000 0.985 249 V HN 0.718 nan 8.190 nan 0.000 0.438 250 P HA 0.129 nan 4.420 nan 0.000 0.271 250 P C -0.180 177.111 177.300 -0.015 0.000 1.226 250 P CA -0.110 62.964 63.100 -0.043 0.000 0.765 250 P CB 0.358 32.072 31.700 0.023 0.000 0.835 251 S N 2.490 118.181 115.700 -0.016 0.000 2.563 251 S HA 0.281 4.751 4.470 -0.000 0.000 0.294 251 S C 1.445 176.074 174.600 0.049 0.000 1.279 251 S CA 0.384 58.595 58.200 0.018 0.000 1.069 251 S CB -0.543 62.674 63.200 0.029 0.000 0.828 251 S HN 0.953 nan 8.310 nan 0.000 0.497 252 G N 2.731 111.571 108.800 0.065 0.000 2.232 252 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 252 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 252 G C 0.410 175.368 174.900 0.095 0.000 0.996 252 G CA 0.194 45.339 45.100 0.074 0.000 0.626 252 G HN 0.691 nan 8.290 nan 0.000 0.509 253 Q N -0.060 119.808 119.800 0.115 0.000 2.198 253 Q HA 0.333 4.673 4.340 -0.000 0.000 0.209 253 Q C 1.676 177.833 176.000 0.262 0.000 0.848 253 Q CA 0.201 56.106 55.803 0.170 0.000 0.974 253 Q CB 0.360 29.220 28.738 0.203 0.000 1.115 253 Q HN 0.544 nan 8.270 nan 0.000 0.494 254 E N 1.824 122.146 120.200 0.203 0.000 2.086 254 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 254 E C 1.974 178.780 176.600 0.344 0.000 1.012 254 E CA 1.741 58.286 56.400 0.242 0.000 0.812 254 E CB -0.081 29.747 29.700 0.214 0.000 0.743 254 E HN 0.395 nan 8.360 nan 0.000 0.453 255 Q N 0.707 120.670 119.800 0.272 0.000 2.368 255 Q HA -0.173 4.167 4.340 -0.000 0.000 0.210 255 Q C 1.511 177.632 176.000 0.202 0.000 0.982 255 Q CA 1.316 57.258 55.803 0.232 0.000 0.884 255 Q CB -0.248 28.587 28.738 0.161 0.000 0.933 255 Q HN 0.310 nan 8.270 nan 0.000 0.460 256 R N -0.636 119.976 120.500 0.186 0.000 2.275 256 R HA 0.101 4.441 4.340 -0.000 0.000 0.199 256 R C -0.017 176.273 176.300 -0.015 0.000 0.989 256 R CA 0.222 56.342 56.100 0.032 0.000 1.016 256 R CB 0.129 30.356 30.300 -0.122 0.000 0.918 256 R HN 0.215 nan 8.270 nan 0.000 0.473 257 Y N 0.479 120.886 120.300 0.178 0.000 2.334 257 Y HA 0.226 4.776 4.550 -0.000 0.000 0.328 257 Y C 0.608 176.775 175.900 0.444 0.000 1.130 257 Y CA -0.481 57.789 58.100 0.283 0.000 1.163 257 Y CB 1.783 40.331 38.460 0.146 0.000 1.207 257 Y HN -0.117 nan 8.280 nan 0.000 0.471 258 T N -1.043 113.915 114.554 0.672 0.000 2.912 258 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 258 T C -1.149 173.658 174.700 0.179 0.000 1.052 258 T CA -0.881 61.441 62.100 0.371 0.000 0.996 258 T CB 1.006 69.984 68.868 0.184 0.000 1.070 258 T HN 0.783 nan 8.240 nan 0.000 0.465 259 c N 3.966 122.311 118.600 -0.425 0.000 2.319 259 c HA 0.619 5.189 4.570 -0.000 0.000 0.335 259 c C -0.303 173.436 174.090 -0.585 0.000 1.274 259 c CA -0.280 55.545 56.329 -0.840 0.000 1.806 259 c CB -0.805 41.003 42.510 -1.170 0.000 2.329 259 c HN 0.990 nan 8.230 nan 0.000 0.524 260 H N 3.813 122.715 119.070 -0.280 0.000 2.495 260 H HA 0.630 5.186 4.556 -0.000 0.000 0.348 260 H C -0.904 174.331 175.328 -0.154 0.000 1.113 260 H CA -0.398 55.557 56.048 -0.155 0.000 1.195 260 H CB 1.982 31.692 29.762 -0.086 0.000 1.521 260 H HN 0.521 nan 8.280 nan 0.000 0.509 261 V N 3.426 123.317 119.914 -0.038 0.000 2.623 261 V HA 0.236 4.356 4.120 -0.000 0.000 0.304 261 V C -0.534 175.542 176.094 -0.029 0.000 1.054 261 V CA -0.855 61.406 62.300 -0.064 0.000 0.882 261 V CB 2.135 33.901 31.823 -0.095 0.000 1.002 261 V HN 0.727 nan 8.190 nan 0.000 0.424 262 Q N 2.955 122.734 119.800 -0.034 0.000 2.353 262 Q HA 0.761 5.101 4.340 -0.000 0.000 0.268 262 Q C -1.334 174.666 176.000 -0.001 0.000 1.045 262 Q CA -0.802 54.991 55.803 -0.016 0.000 0.811 262 Q CB 3.113 31.832 28.738 -0.032 0.000 1.305 262 Q HN 0.889 nan 8.270 nan 0.000 0.447 263 H N -0.349 118.665 119.070 -0.093 0.000 3.068 263 H HA 0.045 4.601 4.556 -0.000 0.000 0.342 263 H C -0.062 175.239 175.328 -0.045 0.000 1.284 263 H CA -0.343 55.645 56.048 -0.101 0.000 1.181 263 H CB 1.716 31.398 29.762 -0.132 0.000 1.898 263 H HN 0.762 nan 8.280 nan 0.000 0.540 264 E N 2.090 121.932 120.200 -0.596 0.000 2.160 264 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 264 E C 1.506 178.104 176.600 -0.003 0.000 0.991 264 E CA 1.580 57.824 56.400 -0.259 0.000 0.810 264 E CB -0.346 29.174 29.700 -0.301 0.000 0.742 264 E HN 0.764 nan 8.360 nan 0.000 0.466 265 G N 0.218 109.181 108.800 0.272 0.000 2.744 265 G HA2 0.026 3.986 3.960 -0.000 0.000 0.211 265 G HA3 0.026 3.986 3.960 -0.000 0.000 0.211 265 G C 0.381 175.384 174.900 0.171 0.000 1.143 265 G CA -0.129 45.139 45.100 0.279 0.000 0.788 265 G HN 0.092 nan 8.290 nan 0.000 0.534 266 L N 1.680 122.988 121.223 0.143 0.000 2.265 266 L HA 0.284 4.624 4.340 -0.000 0.000 0.289 266 L C -0.814 176.085 176.870 0.049 0.000 1.033 266 L CA -1.870 53.020 54.840 0.083 0.000 0.814 266 L CB 2.006 44.106 42.059 0.070 0.000 1.203 266 L HN -0.060 nan 8.230 nan 0.000 0.423 267 P HA -0.152 nan 4.420 nan 0.000 0.214 267 P C -0.129 177.183 177.300 0.019 0.000 1.163 267 P CA 1.384 64.500 63.100 0.027 0.000 0.889 267 P CB 0.306 32.022 31.700 0.026 0.000 0.790 268 K N -0.105 120.306 120.400 0.020 0.000 2.207 268 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 268 K C -2.585 174.025 176.600 0.017 0.000 0.941 268 K CA -2.461 53.835 56.287 0.016 0.000 0.825 268 K CB 0.965 33.473 32.500 0.014 0.000 1.119 268 K HN -0.073 nan 8.250 nan 0.000 0.430 269 P HA 0.049 nan 4.420 nan 0.000 0.269 269 P C -0.864 176.442 177.300 0.009 0.000 1.209 269 P CA -0.136 62.975 63.100 0.019 0.000 0.776 269 P CB 0.490 32.210 31.700 0.033 0.000 0.876 270 L N 1.632 122.847 121.223 -0.013 0.000 2.343 270 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 270 L C 0.383 177.182 176.870 -0.120 0.000 1.056 270 L CA -0.127 54.683 54.840 -0.049 0.000 0.804 270 L CB 1.103 43.128 42.059 -0.057 0.000 1.203 270 L HN 0.274 nan 8.230 nan 0.000 0.440 271 T N 3.577 118.036 114.554 -0.159 0.000 2.906 271 T HA 0.589 4.939 4.350 -0.000 0.000 0.302 271 T C -0.434 174.139 174.700 -0.212 0.000 1.002 271 T CA -0.442 61.465 62.100 -0.321 0.000 0.988 271 T CB 0.866 69.605 68.868 -0.215 0.000 0.972 271 T HN 0.254 nan 8.240 nan 0.000 0.447 272 L N 2.658 123.735 121.223 -0.243 0.000 2.330 272 L HA 0.770 5.109 4.340 -0.000 0.000 0.271 272 L C 0.142 177.005 176.870 -0.012 0.000 1.013 272 L CA -1.116 53.663 54.840 -0.101 0.000 0.816 272 L CB 1.983 43.987 42.059 -0.093 0.000 1.287 272 L HN 0.365 nan 8.230 nan 0.000 0.435 273 R N 1.401 121.956 120.500 0.092 0.000 2.548 273 R HA 0.202 4.542 4.340 -0.000 0.000 0.280 273 R C -1.586 174.877 176.300 0.272 0.000 1.061 273 R CA -0.617 55.614 56.100 0.218 0.000 0.915 273 R CB 1.958 32.349 30.300 0.152 0.000 1.210 273 R HN 0.723 nan 8.270 nan 0.000 0.442 274 W N 6.723 128.148 121.300 0.208 0.000 2.446 274 W HA 0.114 4.775 4.660 0.001 0.000 0.316 274 W C -0.737 175.851 176.519 0.116 0.000 1.376 274 W CA 0.711 58.160 57.345 0.172 0.000 1.300 274 W CB 0.447 30.036 29.460 0.214 0.000 1.351 274 W HN 0.803 nan 8.180 nan 0.000 0.530 275 E N 0.000 120.051 120.200 -0.248 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.322 56.400 -0.129 0.000 0.976 275 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440