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 3km4_1_B DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDXXXXQSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.907 174.900 0.012 0.000 0.946 4 G CA 0.000 45.104 45.100 0.007 0.000 0.502 5 N N -0.584 118.125 118.700 0.015 0.000 2.008 5 N HA 0.184 4.924 4.740 0.001 0.000 0.228 5 N C -0.089 175.436 175.510 0.025 0.000 1.375 5 N CA 0.519 53.581 53.050 0.020 0.000 0.856 5 N CB 0.903 39.400 38.487 0.016 0.000 1.096 5 N HN 0.347 nan 8.380 nan 0.000 0.489 6 T N 1.001 115.570 114.554 0.025 0.000 2.817 6 T HA 0.244 4.594 4.350 0.001 0.000 0.295 6 T C 0.651 175.378 174.700 0.045 0.000 0.958 6 T CA 0.274 62.392 62.100 0.030 0.000 1.157 6 T CB 0.655 69.537 68.868 0.024 0.000 0.898 6 T HN 0.309 nan 8.240 nan 0.000 0.536 7 T N -0.152 114.431 114.554 0.048 0.000 2.870 7 T HA 0.795 5.145 4.350 0.001 0.000 0.277 7 T C -0.283 174.447 174.700 0.051 0.000 1.000 7 T CA -0.934 61.204 62.100 0.062 0.000 0.982 7 T CB 2.002 70.913 68.868 0.071 0.000 1.249 7 T HN 0.507 nan 8.240 nan 0.000 0.589 8 S N -0.230 115.500 115.700 0.050 0.000 2.579 8 S HA 0.543 5.013 4.470 0.001 0.000 0.290 8 S C -1.321 173.289 174.600 0.016 0.000 1.123 8 S CA -0.513 57.706 58.200 0.032 0.000 0.894 8 S CB 0.735 63.953 63.200 0.030 0.000 1.095 8 S HN 1.403 nan 8.310 nan 0.000 0.450 9 S N 2.366 118.071 115.700 0.008 0.000 2.566 9 S HA 0.889 5.359 4.470 0.001 0.000 0.298 9 S C -0.997 173.577 174.600 -0.043 0.000 1.083 9 S CA -0.728 57.462 58.200 -0.016 0.000 0.978 9 S CB 1.677 64.894 63.200 0.028 0.000 1.073 9 S HN 0.733 nan 8.310 nan 0.000 0.491 10 V N 2.596 122.443 119.914 -0.113 0.000 2.444 10 V HA 0.424 4.544 4.120 0.001 0.000 0.294 10 V C -0.513 175.539 176.094 -0.071 0.000 1.022 10 V CA -0.670 61.569 62.300 -0.102 0.000 0.850 10 V CB 1.057 32.745 31.823 -0.226 0.000 0.992 10 V HN 0.880 nan 8.190 nan 0.000 0.426 11 I N 5.448 126.019 120.570 0.003 0.000 2.529 11 I HA 0.210 4.380 4.170 0.001 0.000 0.284 11 I C 0.095 176.230 176.117 0.030 0.000 1.082 11 I CA 0.550 61.870 61.300 0.032 0.000 1.406 11 I CB 0.584 38.613 38.000 0.048 0.000 1.405 11 I HN 0.380 nan 8.210 nan 0.000 0.548 12 L N 5.380 126.627 121.223 0.040 0.000 2.325 12 L HA 0.466 4.807 4.340 0.001 0.000 0.278 12 L C 0.008 176.841 176.870 -0.062 0.000 1.023 12 L CA -0.712 54.144 54.840 0.028 0.000 0.811 12 L CB 1.459 43.601 42.059 0.138 0.000 1.249 12 L HN 0.509 nan 8.230 nan 0.000 0.431 13 T N 1.569 115.953 114.554 -0.283 0.000 2.806 13 T HA 0.146 4.496 4.350 0.001 0.000 0.290 13 T C 0.048 174.460 174.700 -0.479 0.000 0.966 13 T CA -0.368 61.483 62.100 -0.415 0.000 1.060 13 T CB 0.680 69.165 68.868 -0.639 0.000 0.927 13 T HN 0.388 nan 8.240 nan 0.000 0.485 14 N N 2.539 121.042 118.700 -0.328 0.000 2.457 14 N HA 0.104 4.844 4.740 0.001 0.000 0.250 14 N C -1.482 173.852 175.510 -0.294 0.000 0.982 14 N CA -0.641 52.096 53.050 -0.521 0.000 0.941 14 N CB 0.306 38.539 38.487 -0.423 0.000 1.120 14 N HN 0.662 nan 8.380 nan 0.000 0.505 15 Y N 5.751 125.839 120.300 -0.354 0.000 2.454 15 Y HA 0.286 4.837 4.550 0.000 0.000 0.345 15 Y C 0.660 176.459 175.900 -0.169 0.000 0.970 15 Y CA -0.426 57.596 58.100 -0.129 0.000 1.204 15 Y CB 0.255 38.766 38.460 0.084 0.000 1.122 15 Y HN 0.619 nan 8.280 nan 0.000 0.514 16 M N 5.763 125.058 119.600 -0.508 0.000 2.302 16 M HA -0.370 4.110 4.480 0.001 0.000 0.200 16 M C -0.151 175.965 176.300 -0.305 0.000 0.366 16 M CA 1.325 56.315 55.300 -0.517 0.000 0.440 16 M CB -1.246 30.832 32.600 -0.871 0.000 1.475 16 M HN 0.805 nan 8.290 nan 0.000 0.905 17 D N -2.057 118.213 120.400 -0.217 0.000 3.070 17 D HA -0.200 4.441 4.640 0.001 0.000 0.220 17 D C 1.099 177.504 176.300 0.174 0.000 1.176 17 D CA 2.034 56.040 54.000 0.010 0.000 0.924 17 D CB -1.219 39.754 40.800 0.289 0.000 1.124 17 D HN 0.887 nan 8.370 nan 0.000 0.411 18 T N -4.627 109.950 114.554 0.038 0.000 2.993 18 T HA 0.198 4.549 4.350 0.001 0.000 0.260 18 T C 0.532 175.362 174.700 0.216 0.000 0.939 18 T CA -0.202 62.028 62.100 0.217 0.000 0.886 18 T CB 0.912 69.903 68.868 0.205 0.000 1.209 18 T HN 0.078 nan 8.240 nan 0.000 0.518 19 Q N 0.326 120.206 119.800 0.134 0.000 2.321 19 Q HA 0.569 4.910 4.340 0.001 0.000 0.270 19 Q C -2.035 173.965 176.000 -0.001 0.000 1.032 19 Q CA -0.746 55.215 55.803 0.263 0.000 0.784 19 Q CB 2.409 31.450 28.738 0.505 0.000 1.264 19 Q HN 0.460 nan 8.270 nan 0.000 0.448 20 Y N 2.168 122.498 120.300 0.050 0.000 2.338 20 Y HA 0.462 5.012 4.550 0.001 0.000 0.333 20 Y C -0.982 174.987 175.900 0.114 0.000 0.968 20 Y CA -0.987 57.051 58.100 -0.103 0.000 1.123 20 Y CB 1.304 39.449 38.460 -0.526 0.000 1.165 20 Y HN 0.539 nan 8.280 nan 0.000 0.452 21 Y N 0.301 120.730 120.300 0.215 0.000 2.544 21 Y HA 0.960 5.511 4.550 0.001 0.000 0.342 21 Y C -0.442 175.596 175.900 0.231 0.000 1.062 21 Y CA -1.614 56.607 58.100 0.201 0.000 1.023 21 Y CB 1.318 39.862 38.460 0.141 0.000 1.308 21 Y HN 0.639 nan 8.280 nan 0.000 0.457 22 G N 0.733 109.813 108.800 0.467 0.000 3.140 22 G HA2 0.531 4.492 3.960 0.001 0.000 0.271 22 G HA3 0.531 4.492 3.960 0.001 0.000 0.271 22 G C -1.835 173.283 174.900 0.363 0.000 1.370 22 G CA -1.144 44.180 45.100 0.374 0.000 1.014 22 G HN 0.856 nan 8.290 nan 0.000 0.541 23 E N -0.824 119.537 120.200 0.269 0.000 2.179 23 E HA 0.557 4.907 4.350 0.001 0.000 0.275 23 E C -0.487 176.226 176.600 0.189 0.000 0.945 23 E CA -0.758 55.760 56.400 0.198 0.000 0.792 23 E CB 1.482 31.266 29.700 0.140 0.000 1.125 23 E HN 0.536 nan 8.360 nan 0.000 0.397 24 I N 0.046 120.702 120.570 0.142 0.000 2.740 24 I HA 0.770 4.940 4.170 0.001 0.000 0.303 24 I C -0.097 176.090 176.117 0.117 0.000 1.044 24 I CA -1.143 60.221 61.300 0.107 0.000 1.064 24 I CB 2.186 40.200 38.000 0.024 0.000 1.249 24 I HN 0.514 nan 8.210 nan 0.000 0.433 25 G N 5.353 114.206 108.800 0.090 0.000 2.416 25 G HA2 0.703 4.664 3.960 0.001 0.000 0.324 25 G HA3 0.703 4.664 3.960 0.001 0.000 0.324 25 G C -0.867 174.086 174.900 0.088 0.000 1.194 25 G CA -0.695 44.470 45.100 0.109 0.000 0.922 25 G HN 0.599 nan 8.290 nan 0.000 0.467 26 I N 2.152 122.813 120.570 0.152 0.000 2.389 26 I HA 0.650 4.821 4.170 0.001 0.000 0.288 26 I C 0.722 177.007 176.117 0.281 0.000 0.999 26 I CA -0.246 61.096 61.300 0.070 0.000 1.129 26 I CB 1.453 39.310 38.000 -0.237 0.000 1.288 26 I HN 0.951 nan 8.210 nan 0.000 0.444 27 G N 4.467 113.414 108.800 0.245 0.000 2.631 27 G HA2 -0.119 3.841 3.960 0.001 0.000 0.504 27 G HA3 -0.119 3.841 3.960 0.001 0.000 0.504 27 G C -0.650 174.366 174.900 0.194 0.000 1.306 27 G CA -0.889 44.390 45.100 0.299 0.000 0.897 27 G HN 0.573 nan 8.290 nan 0.000 0.520 28 T N 2.803 117.460 114.554 0.171 0.000 2.847 28 T HA 0.682 5.033 4.350 0.001 0.000 0.291 28 T C -2.263 172.490 174.700 0.089 0.000 0.998 28 T CA -0.709 61.459 62.100 0.113 0.000 0.967 28 T CB 2.383 71.311 68.868 0.100 0.000 0.954 28 T HN 0.681 nan 8.240 nan 0.000 0.441 29 P HA 0.209 nan 4.420 nan 0.000 0.271 29 P C -2.736 174.618 177.300 0.090 0.000 1.233 29 P CA -1.593 61.546 63.100 0.064 0.000 0.789 29 P CB -0.599 31.126 31.700 0.041 0.000 0.951 30 P HA 0.013 nan 4.420 nan 0.000 0.260 30 P C -0.414 176.942 177.300 0.094 0.000 1.185 30 P CA 0.804 63.966 63.100 0.104 0.000 0.763 30 P CB 0.089 31.833 31.700 0.073 0.000 0.776 31 Q N 1.517 121.416 119.800 0.164 0.000 2.303 31 Q HA 0.331 4.671 4.340 0.001 0.000 0.257 31 Q C 0.509 176.493 176.000 -0.027 0.000 0.941 31 Q CA -0.453 55.402 55.803 0.086 0.000 0.931 31 Q CB 0.912 29.796 28.738 0.243 0.000 1.215 31 Q HN 0.439 nan 8.270 nan 0.000 0.437 32 T N -0.461 113.941 114.554 -0.253 0.000 2.875 32 T HA 0.664 5.015 4.350 0.001 0.000 0.284 32 T C -0.506 173.858 174.700 -0.561 0.000 0.995 32 T CA -0.445 61.535 62.100 -0.200 0.000 1.060 32 T CB 0.514 69.323 68.868 -0.098 0.000 0.967 32 T HN 0.281 nan 8.240 nan 0.000 0.476 33 F N 0.405 120.345 119.950 -0.016 0.000 2.588 33 F HA 0.549 5.077 4.527 0.000 0.000 0.314 33 F C 0.444 176.231 175.800 -0.022 0.000 1.069 33 F CA -1.261 56.713 58.000 -0.043 0.000 0.931 33 F CB 2.415 41.342 39.000 -0.122 0.000 1.260 33 F HN 0.433 nan 8.300 nan 0.000 0.465 34 K N 2.237 122.730 120.400 0.155 0.000 2.211 34 K HA 0.686 5.007 4.320 0.001 0.000 0.275 34 K C -1.192 175.443 176.600 0.058 0.000 1.024 34 K CA -0.670 55.703 56.287 0.142 0.000 0.887 34 K CB 1.637 34.122 32.500 -0.026 0.000 1.084 34 K HN 0.471 nan 8.250 nan 0.000 0.463 35 V N -0.314 119.609 119.914 0.015 0.000 2.841 35 V HA 0.468 4.588 4.120 0.001 0.000 0.310 35 V C -0.408 175.503 176.094 -0.306 0.000 1.090 35 V CA -1.160 60.970 62.300 -0.283 0.000 0.930 35 V CB 1.698 33.184 31.823 -0.563 0.000 1.014 35 V HN 0.356 nan 8.190 nan 0.000 0.425 36 V N 3.873 123.480 119.914 -0.512 0.000 2.583 36 V HA 0.394 4.514 4.120 0.001 0.000 0.287 36 V C -0.276 175.581 176.094 -0.394 0.000 1.051 36 V CA 0.156 62.228 62.300 -0.380 0.000 1.010 36 V CB 0.911 32.334 31.823 -0.667 0.000 0.988 36 V HN 0.743 nan 8.190 nan 0.000 0.478 37 F N 3.030 122.989 119.950 0.014 0.000 2.335 37 F HA 0.340 4.867 4.527 0.001 0.000 0.365 37 F C 0.303 176.149 175.800 0.076 0.000 1.122 37 F CA -0.503 57.530 58.000 0.054 0.000 1.151 37 F CB 0.842 39.924 39.000 0.137 0.000 1.282 37 F HN 0.443 nan 8.300 nan 0.000 0.513 38 D N 2.005 122.433 120.400 0.046 0.000 2.427 38 D HA 0.121 4.761 4.640 0.001 0.000 0.226 38 D C 1.084 177.368 176.300 -0.027 0.000 1.076 38 D CA -0.335 53.657 54.000 -0.012 0.000 0.849 38 D CB 1.188 41.973 40.800 -0.024 0.000 1.052 38 D HN 0.536 nan 8.370 nan 0.000 0.515 39 T N -0.007 114.456 114.554 -0.152 0.000 3.085 39 T HA 0.064 4.415 4.350 0.001 0.000 0.263 39 T C 1.739 176.532 174.700 0.156 0.000 1.127 39 T CA 0.376 62.394 62.100 -0.137 0.000 1.103 39 T CB 0.052 68.510 68.868 -0.683 0.000 0.921 39 T HN 0.324 nan 8.240 nan 0.000 0.510 40 G N 1.091 109.959 108.800 0.114 0.000 2.920 40 G HA2 0.360 4.320 3.960 0.001 0.000 0.208 40 G HA3 0.360 4.320 3.960 0.001 0.000 0.208 40 G C 0.445 175.461 174.900 0.194 0.000 1.159 40 G CA 0.246 45.449 45.100 0.172 0.000 0.784 40 G HN 0.813 nan 8.290 nan 0.000 0.535 41 S N -2.459 113.358 115.700 0.195 0.000 2.688 41 S HA 0.654 5.124 4.470 0.001 0.000 0.275 41 S C -0.090 174.613 174.600 0.172 0.000 1.175 41 S CA -0.164 58.159 58.200 0.205 0.000 0.818 41 S CB 1.779 65.171 63.200 0.322 0.000 1.157 41 S HN -0.077 nan 8.310 nan 0.000 0.482 42 S N 0.025 115.815 115.700 0.150 0.000 2.817 42 S HA 0.373 4.843 4.470 0.001 0.000 0.262 42 S C -0.519 174.142 174.600 0.101 0.000 1.051 42 S CA -0.399 57.873 58.200 0.120 0.000 1.185 42 S CB -0.230 63.043 63.200 0.120 0.000 1.152 42 S HN 0.699 nan 8.310 nan 0.000 0.653 43 N N 1.118 119.896 118.700 0.129 0.000 2.443 43 N HA 0.508 5.248 4.740 0.001 0.000 0.295 43 N C -0.855 174.734 175.510 0.131 0.000 1.076 43 N CA -0.332 52.802 53.050 0.140 0.000 0.919 43 N CB 1.425 40.016 38.487 0.173 0.000 1.176 43 N HN -0.089 nan 8.380 nan 0.000 0.487 44 V N 3.115 123.081 119.914 0.086 0.000 2.509 44 V HA 0.539 4.659 4.120 0.001 0.000 0.284 44 V C -0.426 175.742 176.094 0.122 0.000 1.047 44 V CA -0.376 61.917 62.300 -0.012 0.000 0.952 44 V CB 0.231 32.027 31.823 -0.045 0.000 0.988 44 V HN 0.668 nan 8.190 nan 0.000 0.469 45 W N 4.753 125.986 121.300 -0.113 0.000 3.213 45 W HA 0.809 5.469 4.660 0.001 0.000 0.318 45 W C -1.754 174.604 176.519 -0.268 0.000 1.248 45 W CA -1.142 56.122 57.345 -0.135 0.000 1.187 45 W CB 1.170 30.566 29.460 -0.107 0.000 1.403 45 W HN 0.561 nan 8.180 nan 0.000 0.556 46 V N -1.735 118.161 119.914 -0.030 0.000 3.114 46 V HA 0.718 4.838 4.120 0.001 0.000 0.308 46 V C -2.946 173.204 176.094 0.094 0.000 1.168 46 V CA -2.942 59.195 62.300 -0.272 0.000 1.015 46 V CB 1.816 33.036 31.823 -1.004 0.000 1.050 46 V HN 0.318 nan 8.190 nan 0.000 0.433 47 P HA 0.355 nan 4.420 nan 0.000 0.274 47 P C -0.567 176.838 177.300 0.176 0.000 1.231 47 P CA 0.189 63.376 63.100 0.146 0.000 0.790 47 P CB 0.970 32.771 31.700 0.168 0.000 0.951 48 S N 0.228 116.007 115.700 0.132 0.000 2.593 48 S HA 0.266 4.737 4.470 0.001 0.000 0.297 48 S C 1.387 176.098 174.600 0.186 0.000 1.112 48 S CA -0.185 58.123 58.200 0.180 0.000 1.043 48 S CB 0.392 63.638 63.200 0.076 0.000 1.054 48 S HN 0.436 nan 8.310 nan 0.000 0.516 49 S N 3.544 119.354 115.700 0.183 0.000 2.442 49 S HA -0.050 4.420 4.470 0.001 0.000 0.236 49 S C 1.390 176.065 174.600 0.126 0.000 1.007 49 S CA 0.547 58.820 58.200 0.122 0.000 0.965 49 S CB -0.295 62.936 63.200 0.052 0.000 0.773 49 S HN 0.693 nan 8.310 nan 0.000 0.504 50 K N 0.816 121.320 120.400 0.173 0.000 2.283 50 K HA 0.077 4.397 4.320 0.001 0.000 0.202 50 K C 1.010 177.713 176.600 0.172 0.000 1.048 50 K CA 0.178 56.580 56.287 0.192 0.000 0.948 50 K CB -1.377 31.318 32.500 0.324 0.000 0.742 50 K HN 0.529 nan 8.250 nan 0.000 0.458 51 c N 3.483 122.180 118.600 0.162 0.000 2.592 51 c HA 0.040 4.611 4.570 0.001 0.000 0.408 51 c C 1.232 175.437 174.090 0.192 0.000 1.436 51 c CA -0.362 56.075 56.329 0.180 0.000 1.595 51 c CB -1.126 41.474 42.510 0.150 0.000 2.487 51 c HN 0.410 nan 8.230 nan 0.000 0.610 52 S N 4.417 120.247 115.700 0.217 0.000 2.544 52 S HA 0.084 4.554 4.470 0.001 0.000 0.290 52 S C 1.258 175.924 174.600 0.110 0.000 1.276 52 S CA -0.075 58.199 58.200 0.122 0.000 1.075 52 S CB 0.272 63.492 63.200 0.033 0.000 0.849 52 S HN 0.850 nan 8.310 nan 0.000 0.494 53 R N 3.186 123.728 120.500 0.070 0.000 2.341 53 R HA -0.010 4.330 4.340 0.001 0.000 0.213 53 R C 1.906 178.223 176.300 0.028 0.000 1.082 53 R CA 0.836 56.977 56.100 0.069 0.000 1.017 53 R CB -0.447 29.885 30.300 0.053 0.000 0.860 53 R HN 0.764 nan 8.270 nan 0.000 0.473 54 L N -0.458 120.732 121.223 -0.056 0.000 2.127 54 L HA -0.142 4.198 4.340 0.001 0.000 0.211 54 L C -0.105 176.661 176.870 -0.174 0.000 1.089 54 L CA 1.262 56.009 54.840 -0.156 0.000 0.757 54 L CB -0.036 41.855 42.059 -0.279 0.000 0.899 54 L HN 0.058 nan 8.230 nan 0.000 0.434 55 Y N 0.791 121.119 120.300 0.048 0.000 2.584 55 Y HA 0.062 4.612 4.550 0.000 0.000 0.351 55 Y C 1.923 177.870 175.900 0.079 0.000 1.030 55 Y CA 0.043 58.177 58.100 0.056 0.000 1.332 55 Y CB 0.001 38.492 38.460 0.052 0.000 1.148 55 Y HN 0.001 nan 8.280 nan 0.000 0.528 56 T N 1.520 116.195 114.554 0.201 0.000 2.737 56 T HA -0.284 4.066 4.350 0.001 0.000 0.269 56 T C 2.123 176.943 174.700 0.200 0.000 1.040 56 T CA 1.609 63.799 62.100 0.151 0.000 1.142 56 T CB -0.104 68.785 68.868 0.034 0.000 0.861 56 T HN 0.777 nan 8.240 nan 0.000 0.456 57 A N 0.271 123.231 122.820 0.233 0.000 2.070 57 A HA -0.098 4.223 4.320 0.001 0.000 0.220 57 A C 2.480 180.299 177.584 0.392 0.000 1.159 57 A CA 1.199 53.437 52.037 0.334 0.000 0.656 57 A CB -1.053 18.133 19.000 0.309 0.000 0.800 57 A HN 0.653 nan 8.150 nan 0.000 0.453 58 c N -1.685 117.085 118.600 0.283 0.000 2.594 58 c HA 0.147 4.717 4.570 0.001 0.000 0.265 58 c C 2.491 176.701 174.090 0.201 0.000 1.351 58 c CA 0.459 56.929 56.329 0.236 0.000 1.744 58 c CB -0.904 41.737 42.510 0.218 0.000 1.890 58 c HN 0.458 nan 8.230 nan 0.000 0.551 59 V N -0.952 119.093 119.914 0.219 0.000 2.446 59 V HA -0.112 4.008 4.120 0.001 0.000 0.244 59 V C 1.691 177.847 176.094 0.104 0.000 1.039 59 V CA 1.655 64.054 62.300 0.165 0.000 1.045 59 V CB -0.617 31.343 31.823 0.228 0.000 0.681 59 V HN 0.553 nan 8.190 nan 0.000 0.459 60 Y N -1.342 118.919 120.300 -0.066 0.000 2.511 60 Y HA 0.148 4.698 4.550 0.001 0.000 0.279 60 Y C 1.102 176.792 175.900 -0.349 0.000 1.157 60 Y CA -0.048 57.922 58.100 -0.216 0.000 1.300 60 Y CB 0.087 38.379 38.460 -0.281 0.000 1.052 60 Y HN 0.367 nan 8.280 nan 0.000 0.529 61 H N -0.724 118.408 119.070 0.104 0.000 2.567 61 H HA 0.285 4.841 4.556 0.000 0.000 0.345 61 H C -0.247 175.112 175.328 0.052 0.000 1.169 61 H CA -1.277 54.804 56.048 0.054 0.000 1.227 61 H CB 1.047 30.847 29.762 0.063 0.000 1.607 61 H HN -0.236 nan 8.280 nan 0.000 0.534 62 K N 1.608 122.109 120.400 0.169 0.000 2.448 62 K HA 0.142 4.462 4.320 0.001 0.000 0.278 62 K C -1.200 175.568 176.600 0.281 0.000 1.009 62 K CA 0.114 56.451 56.287 0.082 0.000 0.995 62 K CB 0.145 32.543 32.500 -0.169 0.000 0.917 62 K HN 0.412 nan 8.250 nan 0.000 0.481 63 L N 5.040 126.402 121.223 0.232 0.000 2.322 63 L HA 0.421 4.761 4.340 0.001 0.000 0.281 63 L C -0.416 176.721 176.870 0.444 0.000 1.014 63 L CA -1.167 53.873 54.840 0.333 0.000 0.815 63 L CB 1.104 43.277 42.059 0.191 0.000 1.247 63 L HN 0.603 nan 8.230 nan 0.000 0.421 64 F N 3.381 123.570 119.950 0.397 0.000 2.444 64 F HA 0.164 4.691 4.527 0.000 0.000 0.360 64 F C 0.338 176.256 175.800 0.196 0.000 1.106 64 F CA -0.244 57.979 58.000 0.371 0.000 1.170 64 F CB 0.466 39.600 39.000 0.223 0.000 1.113 64 F HN 0.396 nan 8.300 nan 0.000 0.521 65 D N 5.594 125.739 120.400 -0.425 0.000 2.454 65 D HA 0.278 4.919 4.640 0.001 0.000 0.225 65 D C 0.613 176.442 176.300 -0.784 0.000 1.081 65 D CA -0.010 53.742 54.000 -0.413 0.000 0.864 65 D CB 1.738 42.415 40.800 -0.205 0.000 1.040 65 D HN 0.744 nan 8.370 nan 0.000 0.517 66 A N 2.751 125.087 122.820 -0.807 0.000 2.121 66 A HA -0.136 4.185 4.320 0.001 0.000 0.218 66 A C 2.003 179.205 177.584 -0.636 0.000 1.154 66 A CA 1.470 52.948 52.037 -0.932 0.000 0.679 66 A CB -0.153 18.189 19.000 -1.096 0.000 0.795 66 A HN 0.552 nan 8.150 nan 0.000 0.458 67 S N -0.685 114.769 115.700 -0.410 0.000 2.527 67 S HA -0.035 4.435 4.470 0.001 0.000 0.222 67 S C 0.723 175.238 174.600 -0.142 0.000 0.985 67 S CA 0.885 58.950 58.200 -0.224 0.000 0.921 67 S CB -0.212 62.897 63.200 -0.151 0.000 0.772 67 S HN 0.402 nan 8.310 nan 0.000 0.529 68 D N 1.662 121.956 120.400 -0.177 0.000 2.340 68 D HA 0.203 4.844 4.640 0.001 0.000 0.220 68 D C 0.178 176.450 176.300 -0.047 0.000 1.039 68 D CA 0.323 54.261 54.000 -0.102 0.000 0.866 68 D CB 0.422 41.155 40.800 -0.111 0.000 0.913 68 D HN 0.402 nan 8.370 nan 0.000 0.523 69 S N -0.401 115.280 115.700 -0.031 0.000 2.478 69 S HA 0.256 4.726 4.470 0.001 0.000 0.312 69 S C 1.165 175.847 174.600 0.137 0.000 1.094 69 S CA -0.617 57.638 58.200 0.091 0.000 1.081 69 S CB 1.204 64.530 63.200 0.210 0.000 1.007 69 S HN 0.041 nan 8.310 nan 0.000 0.475 70 S N 3.203 118.976 115.700 0.122 0.000 2.522 70 S HA -0.043 4.427 4.470 0.001 0.000 0.227 70 S C 1.323 176.014 174.600 0.153 0.000 0.986 70 S CA 0.784 59.056 58.200 0.122 0.000 0.929 70 S CB -0.349 62.902 63.200 0.085 0.000 0.769 70 S HN 0.764 nan 8.310 nan 0.000 0.529 71 S N -0.473 115.341 115.700 0.191 0.000 2.511 71 S HA 0.207 4.677 4.470 0.001 0.000 0.214 71 S C 0.284 175.026 174.600 0.237 0.000 0.997 71 S CA -0.700 57.611 58.200 0.184 0.000 0.908 71 S CB -0.807 62.490 63.200 0.161 0.000 0.803 71 S HN 0.614 nan 8.310 nan 0.000 0.504 72 Y N 3.855 124.271 120.300 0.194 0.000 2.632 72 Y HA 0.271 4.821 4.550 0.001 0.000 0.329 72 Y C 0.136 176.137 175.900 0.169 0.000 1.174 72 Y CA -0.071 58.172 58.100 0.238 0.000 1.469 72 Y CB 0.352 38.980 38.460 0.280 0.000 1.242 72 Y HN 0.099 nan 8.280 nan 0.000 0.540 73 K N 6.998 127.090 120.400 -0.512 0.000 2.323 73 K HA 0.179 4.499 4.320 0.001 0.000 0.259 73 K C -0.903 175.188 176.600 -0.849 0.000 0.947 73 K CA -0.821 55.157 56.287 -0.515 0.000 0.819 73 K CB 0.565 32.943 32.500 -0.203 0.000 1.109 73 K HN 0.860 nan 8.250 nan 0.000 0.429 74 H N 3.755 122.413 119.070 -0.687 0.000 2.690 74 H HA 0.068 4.624 4.556 0.001 0.000 0.365 74 H C -0.796 174.423 175.328 -0.182 0.000 1.142 74 H CA 0.966 56.800 56.048 -0.357 0.000 1.417 74 H CB 1.334 31.104 29.762 0.013 0.000 1.446 74 H HN 0.904 nan 8.280 nan 0.000 0.599 75 N N 1.587 119.891 118.700 -0.660 0.000 2.919 75 N HA -0.009 4.732 4.740 0.001 0.000 0.263 75 N C 1.032 176.288 175.510 -0.424 0.000 0.913 75 N CA 0.917 53.745 53.050 -0.370 0.000 1.085 75 N CB 0.205 38.560 38.487 -0.220 0.000 1.553 75 N HN 0.824 nan 8.380 nan 0.000 0.932 76 G N 0.972 109.550 108.800 -0.370 0.000 2.176 76 G HA2 -0.241 3.720 3.960 0.001 0.000 0.253 76 G HA3 -0.241 3.720 3.960 0.001 0.000 0.253 76 G C -0.011 174.869 174.900 -0.034 0.000 0.979 76 G CA 0.814 45.779 45.100 -0.224 0.000 0.641 76 G HN 0.503 nan 8.290 nan 0.000 0.530 77 T N 1.526 116.069 114.554 -0.018 0.000 2.923 77 T HA 0.283 4.633 4.350 0.001 0.000 0.304 77 T C 0.564 175.294 174.700 0.050 0.000 1.044 77 T CA 0.671 62.774 62.100 0.005 0.000 1.141 77 T CB 1.329 70.189 68.868 -0.015 0.000 1.023 77 T HN 0.461 nan 8.240 nan 0.000 0.533 78 E N 1.099 121.323 120.200 0.039 0.000 2.404 78 E HA 0.248 4.598 4.350 0.001 0.000 0.261 78 E C -0.918 175.691 176.600 0.016 0.000 1.074 78 E CA -0.464 55.969 56.400 0.054 0.000 0.917 78 E CB 0.540 30.258 29.700 0.030 0.000 0.965 78 E HN 0.402 nan 8.360 nan 0.000 0.433 79 L N 2.608 123.828 121.223 -0.005 0.000 2.436 79 L HA 0.373 4.713 4.340 0.001 0.000 0.268 79 L C -1.240 175.575 176.870 -0.092 0.000 0.974 79 L CA -0.177 54.629 54.840 -0.056 0.000 0.826 79 L CB 2.373 44.384 42.059 -0.080 0.000 1.291 79 L HN 0.388 nan 8.230 nan 0.000 0.406 80 T N 5.904 120.399 114.554 -0.099 0.000 2.841 80 T HA 0.612 4.962 4.350 0.001 0.000 0.285 80 T C -0.733 173.869 174.700 -0.163 0.000 0.991 80 T CA -0.337 61.686 62.100 -0.128 0.000 0.966 80 T CB 1.007 69.820 68.868 -0.090 0.000 0.962 80 T HN 0.406 nan 8.240 nan 0.000 0.438 81 L N 3.302 124.388 121.223 -0.230 0.000 2.305 81 L HA 0.568 4.908 4.340 0.001 0.000 0.284 81 L C 0.476 177.147 176.870 -0.332 0.000 1.013 81 L CA -0.851 53.795 54.840 -0.324 0.000 0.819 81 L CB 1.529 43.348 42.059 -0.399 0.000 1.227 81 L HN 0.339 nan 8.230 nan 0.000 0.417 82 R N 2.961 123.264 120.500 -0.327 0.000 2.215 82 R HA 0.436 4.776 4.340 0.001 0.000 0.336 82 R C -1.201 174.933 176.300 -0.277 0.000 0.996 82 R CA -0.408 55.566 56.100 -0.210 0.000 0.847 82 R CB 1.047 31.282 30.300 -0.108 0.000 1.127 82 R HN 0.407 nan 8.270 nan 0.000 0.465 83 Y N -0.224 120.101 120.300 0.042 0.000 2.618 83 Y HA 0.149 4.699 4.550 0.000 0.000 0.326 83 Y C 1.904 177.822 175.900 0.031 0.000 1.168 83 Y CA -0.517 57.618 58.100 0.058 0.000 1.269 83 Y CB 0.900 39.424 38.460 0.106 0.000 1.388 83 Y HN 0.478 nan 8.280 nan 0.000 0.528 84 S N -0.170 115.652 115.700 0.202 0.000 2.393 84 S HA -0.252 4.218 4.470 0.001 0.000 0.234 84 S C 1.795 176.431 174.600 0.061 0.000 1.064 84 S CA 2.480 60.738 58.200 0.096 0.000 1.088 84 S CB -0.707 62.532 63.200 0.065 0.000 0.939 84 S HN 0.897 nan 8.310 nan 0.000 0.448 85 T N -1.704 112.890 114.554 0.066 0.000 3.088 85 T HA 0.506 4.856 4.350 0.001 0.000 0.259 85 T C 1.002 175.716 174.700 0.024 0.000 1.122 85 T CA 0.671 62.767 62.100 -0.007 0.000 1.095 85 T CB 0.171 68.976 68.868 -0.106 0.000 0.930 85 T HN 0.695 nan 8.240 nan 0.000 0.508 86 G N 0.279 109.132 108.800 0.088 0.000 2.265 86 G HA2 0.181 4.142 3.960 0.001 0.000 0.246 86 G HA3 0.181 4.142 3.960 0.001 0.000 0.246 86 G C -0.936 174.037 174.900 0.122 0.000 1.299 86 G CA -0.497 44.651 45.100 0.080 0.000 1.117 86 G HN 0.357 nan 8.290 nan 0.000 0.485 87 T N 0.715 115.314 114.554 0.075 0.000 2.824 87 T HA 0.654 5.004 4.350 0.001 0.000 0.280 87 T C 0.198 174.888 174.700 -0.017 0.000 0.995 87 T CA 0.260 62.368 62.100 0.013 0.000 1.009 87 T CB 1.361 70.213 68.868 -0.028 0.000 0.955 87 T HN 1.713 nan 8.240 nan 0.000 0.452 88 V N 0.823 120.657 119.914 -0.133 0.000 2.555 88 V HA 0.873 4.993 4.120 0.001 0.000 0.302 88 V C -0.193 175.690 176.094 -0.351 0.000 1.038 88 V CA -0.615 61.472 62.300 -0.356 0.000 0.887 88 V CB 1.840 33.197 31.823 -0.775 0.000 0.991 88 V HN 0.767 nan 8.190 nan 0.000 0.434 89 S N 2.273 117.787 115.700 -0.309 0.000 2.568 89 S HA 1.017 5.488 4.470 0.001 0.000 0.302 89 S C 0.324 174.796 174.600 -0.214 0.000 1.082 89 S CA 0.220 58.294 58.200 -0.211 0.000 1.009 89 S CB 1.691 64.824 63.200 -0.111 0.000 1.069 89 S HN 1.621 nan 8.310 nan 0.000 0.500 90 G N 0.994 109.709 108.800 -0.141 0.000 2.474 90 G HA2 0.586 4.546 3.960 0.001 0.000 0.234 90 G HA3 0.586 4.546 3.960 0.001 0.000 0.234 90 G C -1.945 172.965 174.900 0.018 0.000 1.204 90 G CA -0.563 44.463 45.100 -0.123 0.000 0.939 90 G HN 0.786 nan 8.290 nan 0.000 0.491 91 F N -1.163 118.749 119.950 -0.065 0.000 2.662 91 F HA 0.821 5.349 4.527 0.001 0.000 0.312 91 F C -0.775 174.949 175.800 -0.126 0.000 1.113 91 F CA -1.546 56.404 58.000 -0.084 0.000 0.951 91 F CB 1.198 40.156 39.000 -0.069 0.000 1.344 91 F HN 0.428 nan 8.300 nan 0.000 0.462 92 L N 2.291 123.523 121.223 0.015 0.000 2.380 92 L HA 0.538 4.879 4.340 0.001 0.000 0.273 92 L C -0.054 176.717 176.870 -0.165 0.000 1.138 92 L CA 0.026 54.777 54.840 -0.148 0.000 0.832 92 L CB 1.273 43.263 42.059 -0.115 0.000 1.124 92 L HN 0.794 nan 8.230 nan 0.000 0.454 93 S N 1.710 117.126 115.700 -0.475 0.000 2.627 93 S HA 0.500 4.971 4.470 0.001 0.000 0.283 93 S C -1.173 173.008 174.600 -0.700 0.000 1.127 93 S CA -0.665 57.243 58.200 -0.487 0.000 0.863 93 S CB 2.516 65.528 63.200 -0.313 0.000 1.121 93 S HN 0.601 nan 8.310 nan 0.000 0.479 94 Q N 0.920 120.453 119.800 -0.444 0.000 2.394 94 Q HA 0.648 4.988 4.340 0.001 0.000 0.273 94 Q C -2.020 174.001 176.000 0.035 0.000 1.089 94 Q CA -0.493 55.184 55.803 -0.210 0.000 0.812 94 Q CB 1.878 30.528 28.738 -0.146 0.000 1.353 94 Q HN 0.681 nan 8.270 nan 0.000 0.438 95 D N 1.395 121.939 120.400 0.241 0.000 2.769 95 D HA 0.257 4.897 4.640 0.001 0.000 0.309 95 D C -1.157 175.263 176.300 0.200 0.000 1.315 95 D CA -0.447 53.728 54.000 0.292 0.000 0.780 95 D CB 1.308 42.408 40.800 0.499 0.000 1.312 95 D HN 0.547 nan 8.370 nan 0.000 0.437 96 I N 2.038 122.703 120.570 0.159 0.000 2.395 96 I HA 0.350 4.520 4.170 0.001 0.000 0.289 96 I C 0.292 176.443 176.117 0.057 0.000 1.023 96 I CA -0.200 61.158 61.300 0.097 0.000 1.350 96 I CB 0.461 38.519 38.000 0.097 0.000 1.409 96 I HN 0.268 nan 8.210 nan 0.000 0.507 97 I N 5.215 125.794 120.570 0.016 0.000 2.436 97 I HA 0.247 4.417 4.170 0.001 0.000 0.289 97 I C -0.061 176.060 176.117 0.008 0.000 1.010 97 I CA -0.494 60.787 61.300 -0.031 0.000 1.098 97 I CB 2.130 40.067 38.000 -0.106 0.000 1.266 97 I HN 0.475 nan 8.210 nan 0.000 0.434 98 T N 5.658 120.226 114.554 0.023 0.000 2.744 98 T HA 0.448 4.799 4.350 0.001 0.000 0.291 98 T C -0.099 174.632 174.700 0.053 0.000 0.957 98 T CA -0.474 61.651 62.100 0.040 0.000 1.002 98 T CB 1.301 70.198 68.868 0.049 0.000 0.919 98 T HN 0.271 nan 8.240 nan 0.000 0.468 99 V N 3.027 122.977 119.914 0.060 0.000 2.376 99 V HA 0.726 4.847 4.120 0.001 0.000 0.287 99 V C 1.012 177.138 176.094 0.053 0.000 1.015 99 V CA -0.410 61.944 62.300 0.090 0.000 0.834 99 V CB 0.427 32.322 31.823 0.119 0.000 1.001 99 V HN 1.233 nan 8.190 nan 0.000 0.428 100 G N 4.559 113.386 108.800 0.045 0.000 2.581 100 G HA2 -0.168 3.792 3.960 0.001 0.000 0.291 100 G HA3 -0.168 3.792 3.960 0.001 0.000 0.291 100 G C 1.012 175.931 174.900 0.032 0.000 1.277 100 G CA 0.363 45.479 45.100 0.027 0.000 0.959 100 G HN 1.584 nan 8.290 nan 0.000 0.554 101 G N -0.379 108.438 108.800 0.027 0.000 2.708 101 G HA2 0.317 4.277 3.960 0.001 0.000 0.210 101 G HA3 0.317 4.277 3.960 0.001 0.000 0.210 101 G C 0.738 175.654 174.900 0.028 0.000 1.141 101 G CA 0.868 45.985 45.100 0.028 0.000 0.788 101 G HN 0.716 nan 8.290 nan 0.000 0.531 102 I N 0.799 121.386 120.570 0.029 0.000 2.392 102 I HA 0.283 4.454 4.170 0.001 0.000 0.295 102 I C -0.377 175.757 176.117 0.028 0.000 0.985 102 I CA -0.380 60.936 61.300 0.026 0.000 1.221 102 I CB 2.110 40.126 38.000 0.026 0.000 1.366 102 I HN -0.186 nan 8.210 nan 0.000 0.467 103 T N 5.507 120.076 114.554 0.024 0.000 2.829 103 T HA 0.562 4.912 4.350 0.001 0.000 0.280 103 T C -0.839 173.873 174.700 0.020 0.000 0.999 103 T CA -0.526 61.590 62.100 0.027 0.000 0.983 103 T CB 2.235 71.122 68.868 0.031 0.000 0.968 103 T HN 0.328 nan 8.240 nan 0.000 0.446 104 V N 2.667 122.594 119.914 0.022 0.000 2.932 104 V HA 0.544 4.665 4.120 0.001 0.000 0.307 104 V C -0.611 175.500 176.094 0.029 0.000 1.147 104 V CA -0.573 61.737 62.300 0.017 0.000 0.951 104 V CB 2.594 34.421 31.823 0.006 0.000 1.031 104 V HN 0.961 nan 8.190 nan 0.000 0.426 105 T N 5.297 119.869 114.554 0.031 0.000 2.737 105 T HA 0.482 4.832 4.350 0.001 0.000 0.296 105 T C -0.566 174.161 174.700 0.046 0.000 0.922 105 T CA 0.193 62.319 62.100 0.044 0.000 1.079 105 T CB 0.780 69.668 68.868 0.034 0.000 0.892 105 T HN 0.680 nan 8.240 nan 0.000 0.514 106 Q N 3.228 123.076 119.800 0.081 0.000 2.305 106 Q HA 0.549 4.889 4.340 0.001 0.000 0.271 106 Q C -1.020 175.070 176.000 0.150 0.000 1.046 106 Q CA -0.537 55.325 55.803 0.100 0.000 0.798 106 Q CB 1.771 30.567 28.738 0.096 0.000 1.286 106 Q HN 0.693 nan 8.270 nan 0.000 0.435 107 M N 5.044 124.681 119.600 0.061 0.000 2.185 107 M HA 0.572 5.053 4.480 0.001 0.000 0.357 107 M C -1.329 174.997 176.300 0.044 0.000 1.260 107 M CA -0.198 55.085 55.300 -0.029 0.000 1.124 107 M CB 0.256 32.815 32.600 -0.069 0.000 1.600 107 M HN 0.626 nan 8.290 nan 0.000 0.467 108 F N 2.162 122.048 119.950 -0.107 0.000 2.664 108 F HA 0.926 5.454 4.527 0.000 0.000 0.317 108 F C -0.312 175.411 175.800 -0.129 0.000 1.108 108 F CA -1.324 56.601 58.000 -0.125 0.000 0.957 108 F CB 0.712 39.585 39.000 -0.212 0.000 1.365 108 F HN 0.504 nan 8.300 nan 0.000 0.475 109 G N 0.453 109.310 108.800 0.096 0.000 2.338 109 G HA2 0.461 4.422 3.960 0.001 0.000 0.298 109 G HA3 0.461 4.422 3.960 0.001 0.000 0.298 109 G C -1.328 173.565 174.900 -0.010 0.000 1.140 109 G CA -0.594 44.475 45.100 -0.052 0.000 0.860 109 G HN 0.690 nan 8.290 nan 0.000 0.470 110 E N 1.542 121.531 120.200 -0.351 0.000 2.046 110 E HA 0.263 4.613 4.350 0.001 0.000 0.279 110 E C -0.474 175.867 176.600 -0.431 0.000 0.989 110 E CA -0.344 55.835 56.400 -0.368 0.000 0.798 110 E CB 1.899 31.160 29.700 -0.733 0.000 1.086 110 E HN 0.165 nan 8.360 nan 0.000 0.399 111 V N 3.104 122.899 119.914 -0.198 0.000 2.509 111 V HA 0.108 4.229 4.120 0.001 0.000 0.284 111 V C 1.050 177.025 176.094 -0.198 0.000 1.047 111 V CA 0.003 62.133 62.300 -0.283 0.000 0.952 111 V CB 1.521 33.067 31.823 -0.461 0.000 0.988 111 V HN 0.815 nan 8.190 nan 0.000 0.469 112 T N 0.263 114.713 114.554 -0.173 0.000 3.145 112 T HA 0.317 4.667 4.350 0.001 0.000 0.281 112 T C 0.090 174.723 174.700 -0.111 0.000 1.003 112 T CA -0.213 61.865 62.100 -0.036 0.000 0.901 112 T CB 0.018 68.953 68.868 0.112 0.000 1.112 112 T HN 0.653 nan 8.240 nan 0.000 0.535 113 E N 1.090 121.065 120.200 -0.375 0.000 2.317 113 E HA 0.497 4.848 4.350 0.001 0.000 0.270 113 E C -1.624 174.483 176.600 -0.822 0.000 0.899 113 E CA -0.598 55.361 56.400 -0.734 0.000 0.814 113 E CB 1.330 30.840 29.700 -0.316 0.000 1.296 113 E HN 0.273 nan 8.360 nan 0.000 0.404 114 M N 5.544 124.470 119.600 -1.124 0.000 1.988 114 M HA 0.308 4.789 4.480 0.001 0.000 0.243 114 M C -2.618 173.549 176.300 -0.221 0.000 0.897 114 M CA -1.782 53.176 55.300 -0.571 0.000 0.935 114 M CB 1.886 34.215 32.600 -0.451 0.000 1.956 114 M HN 0.204 nan 8.290 nan 0.000 0.389 115 P HA 0.079 nan 4.420 nan 0.000 0.266 115 P C 0.328 177.745 177.300 0.194 0.000 1.195 115 P CA 0.190 63.382 63.100 0.153 0.000 0.768 115 P CB 0.829 32.605 31.700 0.127 0.000 0.838 116 A N 3.669 126.579 122.820 0.151 0.000 1.902 116 A HA -0.115 4.205 4.320 0.001 0.000 0.217 116 A C 0.987 178.577 177.584 0.010 0.000 1.181 116 A CA 1.216 53.307 52.037 0.089 0.000 0.623 116 A CB -0.908 18.126 19.000 0.057 0.000 0.818 116 A HN 0.539 nan 8.150 nan 0.000 0.443 117 L N 1.096 122.314 121.223 -0.008 0.000 2.259 117 L HA 0.413 4.753 4.340 0.001 0.000 0.288 117 L C -1.805 174.997 176.870 -0.113 0.000 1.051 117 L CA -1.567 53.225 54.840 -0.080 0.000 0.824 117 L CB 1.357 43.382 42.059 -0.056 0.000 1.206 117 L HN 0.042 nan 8.230 nan 0.000 0.429 118 P HA 0.081 nan 4.420 nan 0.000 0.277 118 P C 0.990 178.009 177.300 -0.468 0.000 1.260 118 P CA 0.375 63.217 63.100 -0.431 0.000 0.878 118 P CB 0.307 31.645 31.700 -0.602 0.000 1.319 119 F N -0.181 119.729 119.950 -0.067 0.000 2.502 119 F HA 0.063 4.591 4.527 0.001 0.000 0.298 119 F C 2.239 178.031 175.800 -0.014 0.000 1.111 119 F CA 0.883 58.830 58.000 -0.089 0.000 1.445 119 F CB -0.719 38.227 39.000 -0.089 0.000 1.081 119 F HN -0.186 nan 8.300 nan 0.000 0.558 120 M N -0.382 119.255 119.600 0.063 0.000 2.619 120 M HA 0.010 4.491 4.480 0.001 0.000 0.251 120 M C 1.595 177.829 176.300 -0.111 0.000 1.106 120 M CA 1.031 56.317 55.300 -0.022 0.000 1.086 120 M CB -0.987 31.567 32.600 -0.076 0.000 1.465 120 M HN 0.209 nan 8.290 nan 0.000 0.506 121 L N -0.808 120.328 121.223 -0.145 0.000 2.567 121 L HA 0.219 4.559 4.340 0.001 0.000 0.225 121 L C 0.954 177.678 176.870 -0.243 0.000 1.119 121 L CA -0.387 54.346 54.840 -0.180 0.000 0.871 121 L CB -0.435 41.515 42.059 -0.183 0.000 1.036 121 L HN 0.049 nan 8.230 nan 0.000 0.459 122 A N 0.082 122.706 122.820 -0.325 0.000 2.274 122 A HA 0.304 4.624 4.320 0.001 0.000 0.309 122 A C 0.921 178.175 177.584 -0.551 0.000 1.226 122 A CA -0.465 51.146 52.037 -0.709 0.000 0.853 122 A CB 0.615 18.821 19.000 -1.323 0.000 1.146 122 A HN 0.070 nan 8.150 nan 0.000 0.518 123 E N 1.467 121.293 120.200 -0.623 0.000 2.274 123 E HA -0.028 4.322 4.350 0.001 0.000 0.194 123 E C 0.127 176.363 176.600 -0.607 0.000 0.996 123 E CA 0.599 56.658 56.400 -0.569 0.000 0.840 123 E CB -0.188 29.139 29.700 -0.621 0.000 0.772 123 E HN 0.741 nan 8.360 nan 0.000 0.491 124 F N 0.159 119.794 119.950 -0.524 0.000 2.370 124 F HA 0.308 4.835 4.527 0.001 0.000 0.324 124 F C 1.009 176.685 175.800 -0.207 0.000 1.116 124 F CA -0.936 56.744 58.000 -0.534 0.000 1.123 124 F CB 0.627 39.374 39.000 -0.421 0.000 1.238 124 F HN -0.344 nan 8.300 nan 0.000 0.536 125 D N 0.859 121.279 120.400 0.033 0.000 2.201 125 D HA 0.200 4.841 4.640 0.001 0.000 0.209 125 D C 0.945 177.137 176.300 -0.180 0.000 0.961 125 D CA 1.244 55.239 54.000 -0.009 0.000 0.861 125 D CB 0.197 41.133 40.800 0.226 0.000 0.997 125 D HN 0.754 nan 8.370 nan 0.000 0.486 126 G N -0.470 108.164 108.800 -0.276 0.000 2.911 126 G HA2 0.521 4.481 3.960 0.001 0.000 0.299 126 G HA3 0.521 4.481 3.960 0.001 0.000 0.299 126 G C -1.614 172.687 174.900 -0.998 0.000 1.283 126 G CA -0.329 44.173 45.100 -0.996 0.000 0.805 126 G HN -0.033 nan 8.290 nan 0.000 0.548 127 V N -0.185 118.895 119.914 -1.391 0.000 2.686 127 V HA 0.520 4.640 4.120 0.001 0.000 0.306 127 V C -0.680 175.002 176.094 -0.687 0.000 1.065 127 V CA -0.639 61.116 62.300 -0.909 0.000 0.894 127 V CB 1.883 33.292 31.823 -0.690 0.000 1.004 127 V HN 0.541 nan 8.190 nan 0.000 0.424 128 V N 3.581 123.145 119.914 -0.584 0.000 2.294 128 V HA 0.477 4.597 4.120 0.001 0.000 0.272 128 V C 0.991 176.960 176.094 -0.210 0.000 1.027 128 V CA -0.382 61.670 62.300 -0.413 0.000 0.823 128 V CB 1.341 32.817 31.823 -0.578 0.000 1.030 128 V HN 1.021 nan 8.190 nan 0.000 0.457 129 G N 5.729 114.479 108.800 -0.082 0.000 2.248 129 G HA2 0.189 4.149 3.960 0.001 0.000 0.260 129 G HA3 0.189 4.149 3.960 0.001 0.000 0.260 129 G C 0.673 175.577 174.900 0.006 0.000 1.214 129 G CA -0.288 44.821 45.100 0.014 0.000 0.979 129 G HN 0.569 nan 8.290 nan 0.000 0.454 130 M N 2.971 122.569 119.600 -0.002 0.000 2.383 130 M HA 0.168 4.649 4.480 0.001 0.000 0.247 130 M C 1.414 177.835 176.300 0.203 0.000 1.117 130 M CA -0.452 54.799 55.300 -0.081 0.000 0.995 130 M CB 0.049 32.421 32.600 -0.381 0.000 1.480 130 M HN 0.494 nan 8.290 nan 0.000 0.485 131 G N 0.089 109.035 108.800 0.242 0.000 2.588 131 G HA2 0.455 4.416 3.960 0.001 0.000 0.278 131 G HA3 0.455 4.416 3.960 0.001 0.000 0.278 131 G C -0.708 174.268 174.900 0.126 0.000 1.307 131 G CA -0.526 44.760 45.100 0.310 0.000 1.016 131 G HN 0.177 nan 8.290 nan 0.000 0.503 132 F N -1.292 118.663 119.950 0.009 0.000 2.380 132 F HA 0.332 4.859 4.527 0.000 0.000 0.321 132 F C 1.642 177.446 175.800 0.006 0.000 1.103 132 F CA -0.509 57.476 58.000 -0.026 0.000 1.067 132 F CB 1.683 40.595 39.000 -0.148 0.000 1.265 132 F HN 0.301 nan 8.300 nan 0.000 0.517 133 I N 0.849 121.545 120.570 0.209 0.000 2.423 133 I HA -0.259 3.912 4.170 0.001 0.000 0.254 133 I C 1.788 177.961 176.117 0.093 0.000 1.151 133 I CA 1.396 62.768 61.300 0.120 0.000 1.421 133 I CB -0.072 37.981 38.000 0.089 0.000 1.079 133 I HN 0.692 nan 8.210 nan 0.000 0.431 134 E N 0.711 120.969 120.200 0.097 0.000 2.130 134 E HA -0.298 4.052 4.350 0.001 0.000 0.196 134 E C 1.778 178.398 176.600 0.032 0.000 0.998 134 E CA 1.660 58.079 56.400 0.032 0.000 0.806 134 E CB -0.107 29.574 29.700 -0.031 0.000 0.738 134 E HN 0.692 nan 8.360 nan 0.000 0.459 135 Q N -0.521 119.320 119.800 0.069 0.000 2.319 135 Q HA 0.382 4.722 4.340 0.001 0.000 0.202 135 Q C -0.048 175.984 176.000 0.053 0.000 0.896 135 Q CA 0.143 55.980 55.803 0.056 0.000 0.942 135 Q CB 0.892 29.681 28.738 0.085 0.000 1.083 135 Q HN 0.073 nan 8.270 nan 0.000 0.510 136 A N 1.424 124.279 122.820 0.057 0.000 2.388 136 A HA 0.362 4.683 4.320 0.001 0.000 0.257 136 A C -0.175 177.418 177.584 0.015 0.000 1.095 136 A CA -0.478 51.586 52.037 0.045 0.000 0.791 136 A CB 0.337 19.369 19.000 0.053 0.000 1.029 136 A HN 0.212 nan 8.150 nan 0.000 0.489 137 I N 1.563 122.133 120.570 0.000 0.000 2.472 137 I HA 0.346 4.516 4.170 0.001 0.000 0.290 137 I C 1.520 177.626 176.117 -0.018 0.000 1.016 137 I CA 1.301 62.587 61.300 -0.023 0.000 1.348 137 I CB 0.354 38.321 38.000 -0.055 0.000 1.417 137 I HN 1.123 nan 8.210 nan 0.000 0.521 138 G N 6.143 114.930 108.800 -0.021 0.000 2.203 138 G HA2 -0.368 3.592 3.960 0.001 0.000 0.263 138 G HA3 -0.368 3.592 3.960 0.001 0.000 0.263 138 G C 0.960 175.853 174.900 -0.012 0.000 1.012 138 G CA 0.805 45.893 45.100 -0.019 0.000 0.749 138 G HN 1.011 nan 8.290 nan 0.000 0.512 139 R N -3.471 117.026 120.500 -0.005 0.000 3.913 139 R HA -0.231 4.110 4.340 0.001 0.000 0.308 139 R C 0.366 176.671 176.300 0.007 0.000 1.225 139 R CA 1.054 57.156 56.100 0.003 0.000 0.869 139 R CB -2.744 27.556 30.300 0.001 0.000 1.266 139 R HN 1.047 nan 8.270 nan 0.000 0.534 140 V N 2.139 122.056 119.914 0.005 0.000 2.617 140 V HA -0.006 4.115 4.120 0.001 0.000 0.304 140 V C 1.176 177.283 176.094 0.021 0.000 1.040 140 V CA 1.022 63.326 62.300 0.007 0.000 1.149 140 V CB 1.101 32.926 31.823 0.005 0.000 0.914 140 V HN 0.341 nan 8.190 nan 0.000 0.487 141 T N 8.572 123.138 114.554 0.019 0.000 2.829 141 T HA 0.145 4.495 4.350 0.001 0.000 0.293 141 T C -2.162 172.561 174.700 0.038 0.000 0.970 141 T CA -0.409 61.708 62.100 0.028 0.000 1.168 141 T CB 0.417 69.295 68.868 0.018 0.000 0.911 141 T HN 0.531 nan 8.240 nan 0.000 0.535 142 P HA 0.239 nan 4.420 nan 0.000 0.275 142 P C 1.243 178.580 177.300 0.062 0.000 1.228 142 P CA -0.560 62.577 63.100 0.063 0.000 0.786 142 P CB 0.602 32.351 31.700 0.082 0.000 0.927 143 I N 1.713 122.317 120.570 0.058 0.000 2.185 143 I HA -0.330 3.840 4.170 0.001 0.000 0.246 143 I C 1.776 177.943 176.117 0.083 0.000 1.088 143 I CA 1.742 63.075 61.300 0.055 0.000 1.347 143 I CB -0.189 37.837 38.000 0.044 0.000 1.041 143 I HN 0.245 nan 8.210 nan 0.000 0.415 144 F N 1.801 121.720 119.950 -0.051 0.000 2.216 144 F HA -0.247 4.281 4.527 0.001 0.000 0.300 144 F C 2.006 177.808 175.800 0.003 0.000 1.085 144 F CA 1.889 59.862 58.000 -0.045 0.000 1.326 144 F CB -0.432 38.521 39.000 -0.079 0.000 1.027 144 F HN 0.197 nan 8.300 nan 0.000 0.497 145 D N -0.297 120.117 120.400 0.022 0.000 2.117 145 D HA -0.180 4.460 4.640 0.001 0.000 0.197 145 D C 1.877 178.125 176.300 -0.086 0.000 0.987 145 D CA 1.539 55.514 54.000 -0.041 0.000 0.829 145 D CB -0.722 40.091 40.800 0.021 0.000 0.961 145 D HN 0.382 nan 8.370 nan 0.000 0.460 146 N N 0.059 118.727 118.700 -0.053 0.000 2.104 146 N HA -0.087 4.654 4.740 0.001 0.000 0.190 146 N C 1.842 177.293 175.510 -0.098 0.000 1.024 146 N CA 0.625 53.644 53.050 -0.053 0.000 0.853 146 N CB -0.012 38.464 38.487 -0.017 0.000 1.008 146 N HN 0.148 nan 8.380 nan 0.000 0.424 147 I N 0.565 121.038 120.570 -0.161 0.000 2.353 147 I HA -0.191 3.980 4.170 0.001 0.000 0.248 147 I C 1.816 177.768 176.117 -0.274 0.000 1.119 147 I CA 0.824 62.002 61.300 -0.204 0.000 1.417 147 I CB -0.151 37.709 38.000 -0.234 0.000 1.078 147 I HN 0.148 nan 8.210 nan 0.000 0.421 148 I N 0.310 120.650 120.570 -0.384 0.000 2.179 148 I HA -0.285 3.885 4.170 0.001 0.000 0.242 148 I C 2.509 178.540 176.117 -0.144 0.000 1.088 148 I CA 1.312 62.434 61.300 -0.297 0.000 1.357 148 I CB -0.294 37.546 38.000 -0.268 0.000 1.051 148 I HN 0.115 nan 8.210 nan 0.000 0.409 149 S N 0.025 115.660 115.700 -0.109 0.000 2.440 149 S HA -0.233 4.237 4.470 0.001 0.000 0.238 149 S C 1.796 176.365 174.600 -0.052 0.000 1.010 149 S CA 1.107 59.270 58.200 -0.062 0.000 0.972 149 S CB -0.311 62.862 63.200 -0.045 0.000 0.774 149 S HN 0.518 nan 8.310 nan 0.000 0.501 150 Q N -0.089 119.673 119.800 -0.063 0.000 2.432 150 Q HA 0.150 4.490 4.340 0.001 0.000 0.205 150 Q C 1.475 177.455 176.000 -0.034 0.000 0.945 150 Q CA 0.350 56.127 55.803 -0.042 0.000 0.924 150 Q CB -0.035 28.679 28.738 -0.041 0.000 1.016 150 Q HN 0.634 nan 8.270 nan 0.000 0.503 151 G N 1.042 109.817 108.800 -0.042 0.000 2.179 151 G HA2 -0.300 3.660 3.960 0.001 0.000 0.257 151 G HA3 -0.300 3.660 3.960 0.001 0.000 0.257 151 G C 0.794 175.682 174.900 -0.021 0.000 1.010 151 G CA 0.612 45.695 45.100 -0.028 0.000 0.736 151 G HN 0.399 nan 8.290 nan 0.000 0.513 152 V N -2.734 117.164 119.914 -0.027 0.000 3.307 152 V HA 0.493 4.614 4.120 0.001 0.000 0.253 152 V C 1.555 177.648 176.094 -0.002 0.000 1.149 152 V CA 0.427 62.720 62.300 -0.012 0.000 1.112 152 V CB -0.116 31.702 31.823 -0.009 0.000 0.777 152 V HN 0.344 nan 8.190 nan 0.000 0.464 153 L N 1.406 122.624 121.223 -0.008 0.000 2.397 153 L HA 0.257 4.597 4.340 0.001 0.000 0.271 153 L C 1.778 178.666 176.870 0.031 0.000 1.148 153 L CA 0.093 54.946 54.840 0.021 0.000 0.825 153 L CB 0.832 42.906 42.059 0.024 0.000 1.117 153 L HN 0.152 nan 8.230 nan 0.000 0.456 154 K N 1.449 121.876 120.400 0.045 0.000 2.001 154 K HA -0.108 4.212 4.320 0.001 0.000 0.214 154 K C 0.158 176.783 176.600 0.042 0.000 1.050 154 K CA 1.358 57.669 56.287 0.041 0.000 0.934 154 K CB 0.323 32.851 32.500 0.047 0.000 0.718 154 K HN 0.527 nan 8.250 nan 0.000 0.443 155 E N 0.622 120.859 120.200 0.061 0.000 2.312 155 E HA 0.121 4.471 4.350 0.001 0.000 0.267 155 E C -1.247 175.422 176.600 0.115 0.000 0.894 155 E CA -0.511 55.926 56.400 0.062 0.000 0.773 155 E CB 1.696 31.421 29.700 0.041 0.000 1.241 155 E HN 0.104 nan 8.360 nan 0.000 0.432 156 D N 1.594 122.067 120.400 0.122 0.000 2.934 156 D HA 0.122 4.763 4.640 0.001 0.000 0.237 156 D C 0.090 176.614 176.300 0.374 0.000 1.158 156 D CA 0.277 54.408 54.000 0.217 0.000 0.971 156 D CB -0.183 40.707 40.800 0.151 0.000 1.123 156 D HN 0.181 nan 8.370 nan 0.000 0.467 157 V N -1.678 118.451 119.914 0.358 0.000 3.141 157 V HA 0.897 5.018 4.120 0.001 0.000 0.312 157 V C -0.771 175.474 176.094 0.252 0.000 1.157 157 V CA -1.132 61.280 62.300 0.187 0.000 1.041 157 V CB 2.236 34.054 31.823 -0.008 0.000 1.071 157 V HN 0.031 nan 8.190 nan 0.000 0.441 158 F N -0.015 119.886 119.950 -0.082 0.000 2.662 158 F HA 0.986 5.514 4.527 0.000 0.000 0.312 158 F C -0.429 175.367 175.800 -0.007 0.000 1.113 158 F CA -0.231 57.696 58.000 -0.121 0.000 0.951 158 F CB 1.485 40.253 39.000 -0.388 0.000 1.344 158 F HN 0.959 nan 8.300 nan 0.000 0.462 159 S N 0.257 116.063 115.700 0.176 0.000 2.579 159 S HA 0.803 5.274 4.470 0.001 0.000 0.272 159 S C -1.823 172.750 174.600 -0.045 0.000 1.141 159 S CA -0.768 57.509 58.200 0.128 0.000 0.843 159 S CB 1.805 65.129 63.200 0.206 0.000 1.122 159 S HN 0.670 nan 8.310 nan 0.000 0.468 160 F N 1.502 121.219 119.950 -0.388 0.000 2.529 160 F HA 0.583 5.111 4.527 0.001 0.000 0.320 160 F C -0.945 174.409 175.800 -0.743 0.000 1.118 160 F CA -0.724 56.999 58.000 -0.463 0.000 0.915 160 F CB 1.942 40.671 39.000 -0.452 0.000 1.161 160 F HN 0.787 nan 8.300 nan 0.000 0.445 161 Y N 4.449 124.510 120.300 -0.398 0.000 2.328 161 Y HA 0.518 5.069 4.550 0.001 0.000 0.336 161 Y C -1.958 173.943 175.900 0.001 0.000 0.960 161 Y CA -1.442 56.539 58.100 -0.198 0.000 1.134 161 Y CB 0.615 39.067 38.460 -0.013 0.000 1.166 161 Y HN 0.399 nan 8.280 nan 0.000 0.464 162 Y N 5.073 125.011 120.300 -0.605 0.000 2.334 162 Y HA 0.309 4.860 4.550 0.001 0.000 0.336 162 Y C 0.289 175.703 175.900 -0.810 0.000 0.960 162 Y CA -1.506 56.137 58.100 -0.762 0.000 1.164 162 Y CB 0.937 38.887 38.460 -0.849 0.000 1.155 162 Y HN 0.666 nan 8.280 nan 0.000 0.478 163 N N 2.331 120.726 118.700 -0.507 0.000 2.424 163 N HA 0.203 4.944 4.740 0.001 0.000 0.257 163 N C -0.114 175.448 175.510 0.088 0.000 1.250 163 N CA -0.309 52.607 53.050 -0.224 0.000 0.946 163 N CB 0.732 39.185 38.487 -0.055 0.000 1.175 163 N HN 0.438 nan 8.380 nan 0.000 0.477 164 R N 1.197 121.745 120.500 0.080 0.000 2.410 164 R HA 0.135 4.475 4.340 0.001 0.000 0.288 164 R C -0.243 176.099 176.300 0.070 0.000 1.051 164 R CA -0.479 55.682 56.100 0.102 0.000 1.021 164 R CB 0.389 30.735 30.300 0.078 0.000 1.032 164 R HN 0.646 nan 8.270 nan 0.000 0.481 171 S N -0.338 115.420 115.700 0.096 0.000 2.497 171 S HA 0.152 4.622 4.470 0.001 0.000 0.218 171 S C 0.254 174.906 174.600 0.086 0.000 1.023 171 S CA -0.038 58.208 58.200 0.077 0.000 0.913 171 S CB 0.308 63.544 63.200 0.060 0.000 0.800 171 S HN 0.409 nan 8.310 nan 0.000 0.505 172 L N 2.907 124.207 121.223 0.128 0.000 2.418 172 L HA 0.510 4.851 4.340 0.001 0.000 0.274 172 L C 1.342 178.293 176.870 0.135 0.000 1.135 172 L CA 0.386 55.311 54.840 0.141 0.000 0.870 172 L CB 0.634 42.810 42.059 0.195 0.000 1.154 172 L HN 0.194 nan 8.230 nan 0.000 0.462 173 G N 3.260 112.106 108.800 0.077 0.000 2.443 173 G HA2 0.365 4.326 3.960 0.001 0.000 0.219 173 G HA3 0.365 4.326 3.960 0.001 0.000 0.219 173 G C 0.586 175.556 174.900 0.118 0.000 1.131 173 G CA 0.650 45.779 45.100 0.047 0.000 0.775 173 G HN 1.158 nan 8.290 nan 0.000 0.547 174 G N -1.956 106.918 108.800 0.123 0.000 2.324 174 G HA2 0.484 4.445 3.960 0.001 0.000 0.293 174 G HA3 0.484 4.445 3.960 0.001 0.000 0.293 174 G C -1.885 173.130 174.900 0.192 0.000 1.297 174 G CA -0.101 45.072 45.100 0.122 0.000 0.853 174 G HN 0.596 nan 8.290 nan 0.000 0.535 175 Q N -0.975 118.930 119.800 0.176 0.000 2.468 175 Q HA 0.584 4.925 4.340 0.001 0.000 0.263 175 Q C -2.008 173.925 176.000 -0.111 0.000 0.979 175 Q CA -0.758 55.087 55.803 0.069 0.000 0.932 175 Q CB 2.109 30.948 28.738 0.167 0.000 1.462 175 Q HN 1.143 nan 8.270 nan 0.000 0.403 176 I N 3.602 123.977 120.570 -0.324 0.000 2.404 176 I HA 0.682 4.852 4.170 0.001 0.000 0.293 176 I C -1.411 174.536 176.117 -0.284 0.000 0.992 176 I CA -0.890 60.063 61.300 -0.579 0.000 1.149 176 I CB 1.485 38.823 38.000 -1.103 0.000 1.315 176 I HN 0.509 nan 8.210 nan 0.000 0.446 177 V N 7.910 127.745 119.914 -0.132 0.000 2.435 177 V HA 0.391 4.511 4.120 0.001 0.000 0.290 177 V C -0.031 176.080 176.094 0.028 0.000 1.030 177 V CA -0.641 61.661 62.300 0.003 0.000 0.881 177 V CB 1.492 33.395 31.823 0.134 0.000 0.983 177 V HN 0.562 nan 8.190 nan 0.000 0.445 178 L N 4.376 125.627 121.223 0.047 0.000 2.272 178 L HA 0.683 5.024 4.340 0.001 0.000 0.289 178 L C 1.148 178.133 176.870 0.192 0.000 1.032 178 L CA 0.196 55.132 54.840 0.160 0.000 0.810 178 L CB 1.160 43.307 42.059 0.148 0.000 1.205 178 L HN 0.971 nan 8.230 nan 0.000 0.422 179 G N 2.115 111.076 108.800 0.268 0.000 2.176 179 G HA2 -0.036 3.924 3.960 0.001 0.000 0.232 179 G HA3 -0.036 3.924 3.960 0.001 0.000 0.232 179 G C 0.214 175.199 174.900 0.142 0.000 0.986 179 G CA -0.177 45.041 45.100 0.196 0.000 0.643 179 G HN 1.197 nan 8.290 nan 0.000 0.522 180 G N -1.699 107.186 108.800 0.142 0.000 2.335 180 G HA2 0.670 4.630 3.960 0.001 0.000 0.291 180 G HA3 0.670 4.630 3.960 0.001 0.000 0.291 180 G C -1.072 173.928 174.900 0.166 0.000 1.261 180 G CA 0.641 45.813 45.100 0.120 0.000 0.871 180 G HN 1.190 nan 8.290 nan 0.000 0.491 181 S N -0.204 115.626 115.700 0.216 0.000 2.548 181 S HA 0.591 5.062 4.470 0.001 0.000 0.286 181 S C -1.670 173.150 174.600 0.367 0.000 1.098 181 S CA -0.535 57.894 58.200 0.382 0.000 0.930 181 S CB 2.035 65.489 63.200 0.423 0.000 1.070 181 S HN 0.629 nan 8.310 nan 0.000 0.480 182 D N 2.755 123.393 120.400 0.398 0.000 2.359 182 D HA 0.317 4.957 4.640 0.001 0.000 0.230 182 D C -1.463 174.795 176.300 -0.069 0.000 1.118 182 D CA -2.169 51.937 54.000 0.177 0.000 0.844 182 D CB 1.380 42.314 40.800 0.223 0.000 1.059 182 D HN 0.100 nan 8.370 nan 0.000 0.493 183 P HA -0.168 nan 4.420 nan 0.000 0.222 183 P C 1.169 178.065 177.300 -0.672 0.000 1.147 183 P CA 0.730 63.356 63.100 -0.791 0.000 0.790 183 P CB 0.353 31.788 31.700 -0.441 0.000 0.780 184 Q N -0.541 118.933 119.800 -0.543 0.000 2.364 184 Q HA -0.168 4.172 4.340 0.001 0.000 0.209 184 Q C 1.168 176.719 176.000 -0.748 0.000 0.977 184 Q CA 1.292 56.717 55.803 -0.630 0.000 0.885 184 Q CB -0.271 28.046 28.738 -0.701 0.000 0.941 184 Q HN 0.360 nan 8.270 nan 0.000 0.464 185 H N -1.487 117.361 119.070 -0.370 0.000 2.923 185 H HA 0.181 4.737 4.556 0.001 0.000 0.268 185 H C -0.858 174.368 175.328 -0.170 0.000 1.148 185 H CA 0.102 55.942 56.048 -0.347 0.000 1.146 185 H CB 0.231 29.721 29.762 -0.453 0.000 1.607 185 H HN 0.297 nan 8.280 nan 0.000 0.566 186 Y N -0.339 119.775 120.300 -0.310 0.000 2.644 186 Y HA 0.580 5.130 4.550 0.001 0.000 0.338 186 Y C -0.658 175.089 175.900 -0.255 0.000 1.119 186 Y CA -1.487 56.437 58.100 -0.294 0.000 1.060 186 Y CB 1.316 39.429 38.460 -0.578 0.000 1.294 186 Y HN -0.010 nan 8.280 nan 0.000 0.472 187 E N 0.908 121.074 120.200 -0.058 0.000 2.336 187 E HA 0.654 5.004 4.350 0.001 0.000 0.267 187 E C 0.295 176.883 176.600 -0.021 0.000 0.906 187 E CA -0.933 55.396 56.400 -0.119 0.000 0.781 187 E CB 2.078 31.725 29.700 -0.088 0.000 1.261 187 E HN 1.387 nan 8.360 nan 0.000 0.436 188 G N 1.804 110.578 108.800 -0.043 0.000 2.578 188 G HA2 -0.331 3.630 3.960 0.001 0.000 0.284 188 G HA3 -0.331 3.630 3.960 0.001 0.000 0.284 188 G C -0.660 174.263 174.900 0.039 0.000 1.283 188 G CA 0.260 45.357 45.100 -0.006 0.000 0.944 188 G HN 0.788 nan 8.290 nan 0.000 0.558 189 N N -0.947 117.765 118.700 0.020 0.000 2.472 189 N HA 0.605 5.346 4.740 0.001 0.000 0.289 189 N C -0.306 175.157 175.510 -0.078 0.000 1.156 189 N CA -0.717 52.356 53.050 0.038 0.000 0.940 189 N CB 0.902 39.448 38.487 0.098 0.000 1.200 189 N HN 0.364 nan 8.380 nan 0.000 0.511 190 F N 0.657 120.531 119.950 -0.127 0.000 2.506 190 F HA 0.041 4.568 4.527 0.000 0.000 0.351 190 F C 1.097 176.715 175.800 -0.303 0.000 1.136 190 F CA 0.216 57.993 58.000 -0.371 0.000 1.298 190 F CB 0.408 38.915 39.000 -0.822 0.000 1.145 190 F HN 0.353 nan 8.300 nan 0.000 0.593 191 H N 3.911 122.902 119.070 -0.132 0.000 2.541 191 H HA 0.270 4.827 4.556 0.001 0.000 0.316 191 H C -1.477 173.736 175.328 -0.192 0.000 1.043 191 H CA -0.778 55.233 56.048 -0.062 0.000 1.232 191 H CB 0.545 30.371 29.762 0.107 0.000 1.406 191 H HN 0.499 nan 8.280 nan 0.000 0.469 192 Y N 4.957 125.150 120.300 -0.178 0.000 2.342 192 Y HA 0.367 4.918 4.550 0.001 0.000 0.334 192 Y C 0.134 175.825 175.900 -0.347 0.000 1.067 192 Y CA -0.620 57.324 58.100 -0.259 0.000 1.128 192 Y CB 1.255 39.634 38.460 -0.134 0.000 1.200 192 Y HN 0.486 nan 8.280 nan 0.000 0.464 193 I N 3.125 123.592 120.570 -0.172 0.000 2.533 193 I HA 0.257 4.427 4.170 0.001 0.000 0.290 193 I C -0.596 175.477 176.117 -0.074 0.000 1.056 193 I CA -1.067 60.140 61.300 -0.156 0.000 1.057 193 I CB 1.614 39.489 38.000 -0.207 0.000 1.240 193 I HN 0.547 nan 8.210 nan 0.000 0.423 194 N N 5.245 123.926 118.700 -0.031 0.000 2.441 194 N HA 0.250 4.990 4.740 0.001 0.000 0.251 194 N C -0.394 175.110 175.510 -0.010 0.000 1.242 194 N CA 0.008 53.049 53.050 -0.015 0.000 0.898 194 N CB 0.871 39.353 38.487 -0.008 0.000 1.100 194 N HN 0.409 nan 8.380 nan 0.000 0.443 195 L N 2.554 123.778 121.223 0.002 0.000 2.467 195 L HA 0.096 4.436 4.340 0.001 0.000 0.270 195 L C 2.106 178.955 176.870 -0.034 0.000 1.205 195 L CA -0.324 54.513 54.840 -0.006 0.000 0.828 195 L CB 0.405 42.443 42.059 -0.035 0.000 1.101 195 L HN 0.514 nan 8.230 nan 0.000 0.479 196 I N 0.750 121.299 120.570 -0.036 0.000 2.099 196 I HA -0.223 3.948 4.170 0.001 0.000 0.239 196 I C 0.859 176.929 176.117 -0.080 0.000 1.066 196 I CA 1.694 62.968 61.300 -0.044 0.000 1.324 196 I CB -0.190 37.791 38.000 -0.031 0.000 1.037 196 I HN 0.681 nan 8.210 nan 0.000 0.401 197 K N -0.896 119.424 120.400 -0.133 0.000 2.480 197 K HA 0.450 4.771 4.320 0.001 0.000 0.258 197 K C -0.494 175.910 176.600 -0.325 0.000 0.990 197 K CA -0.765 55.411 56.287 -0.185 0.000 0.857 197 K CB 1.395 33.792 32.500 -0.170 0.000 1.384 197 K HN -0.250 nan 8.250 nan 0.000 0.446 198 T N -0.878 113.465 114.554 -0.352 0.000 2.802 198 T HA 0.358 4.708 4.350 0.001 0.000 0.305 198 T C 1.111 175.305 174.700 -0.842 0.000 1.053 198 T CA 1.618 63.335 62.100 -0.639 0.000 1.058 198 T CB 0.008 68.665 68.868 -0.353 0.000 0.988 198 T HN 0.950 nan 8.240 nan 0.000 0.539 199 G N 0.534 108.367 108.800 -1.612 0.000 2.238 199 G HA2 -0.121 3.839 3.960 0.001 0.000 0.217 199 G HA3 -0.121 3.839 3.960 0.001 0.000 0.217 199 G C 0.081 174.487 174.900 -0.824 0.000 0.996 199 G CA 0.107 44.630 45.100 -0.963 0.000 0.632 199 G HN 1.346 nan 8.290 nan 0.000 0.503 200 V N 0.107 119.408 119.914 -1.022 0.000 2.817 200 V HA 0.649 4.770 4.120 0.001 0.000 0.303 200 V C -1.212 174.796 176.094 -0.144 0.000 1.151 200 V CA -1.037 61.069 62.300 -0.323 0.000 0.929 200 V CB 1.271 33.019 31.823 -0.125 0.000 1.030 200 V HN 0.410 nan 8.190 nan 0.000 0.427 201 W N 5.679 127.142 121.300 0.271 0.000 1.664 201 W HA 0.521 5.181 4.660 0.000 0.000 0.428 201 W C 0.417 177.021 176.519 0.142 0.000 0.726 201 W CA -0.069 57.448 57.345 0.287 0.000 1.774 201 W CB 0.290 29.961 29.460 0.351 0.000 1.801 201 W HN 0.614 nan 8.180 nan 0.000 0.243 202 Q N 3.126 123.066 119.800 0.233 0.000 2.331 202 Q HA 0.593 4.933 4.340 0.001 0.000 0.272 202 Q C -0.653 175.392 176.000 0.075 0.000 1.062 202 Q CA -0.760 55.121 55.803 0.130 0.000 0.806 202 Q CB 1.974 30.760 28.738 0.079 0.000 1.312 202 Q HN 0.450 nan 8.270 nan 0.000 0.431 203 I N -0.685 119.917 120.570 0.053 0.000 3.002 203 I HA 0.573 4.743 4.170 0.001 0.000 0.310 203 I C -0.819 175.312 176.117 0.023 0.000 1.087 203 I CA -1.286 60.028 61.300 0.023 0.000 1.017 203 I CB 2.078 40.077 38.000 -0.003 0.000 1.226 203 I HN 0.592 nan 8.210 nan 0.000 0.443 204 Q N 2.923 122.736 119.800 0.022 0.000 2.352 204 Q HA 0.444 4.784 4.340 0.001 0.000 0.260 204 Q C -0.904 175.117 176.000 0.035 0.000 0.976 204 Q CA 0.050 55.874 55.803 0.035 0.000 0.881 204 Q CB 1.211 29.972 28.738 0.039 0.000 1.235 204 Q HN 0.751 nan 8.270 nan 0.000 0.419 205 M N 3.288 122.913 119.600 0.042 0.000 2.465 205 M HA 0.419 4.899 4.480 0.001 0.000 0.316 205 M C -1.130 175.209 176.300 0.064 0.000 1.121 205 M CA -0.264 55.058 55.300 0.037 0.000 0.934 205 M CB 1.493 34.075 32.600 -0.030 0.000 1.692 205 M HN 0.627 nan 8.290 nan 0.000 0.444 206 K N 2.866 123.334 120.400 0.113 0.000 2.896 206 K HA 0.537 4.858 4.320 0.001 0.000 0.210 206 K C -0.712 175.890 176.600 0.005 0.000 1.116 206 K CA -0.319 56.014 56.287 0.077 0.000 1.050 206 K CB 1.105 33.672 32.500 0.111 0.000 0.812 206 K HN 0.929 nan 8.250 nan 0.000 0.462 207 G N 0.039 108.838 108.800 -0.003 0.000 2.307 207 G HA2 0.032 3.993 3.960 0.001 0.000 0.348 207 G HA3 0.032 3.993 3.960 0.001 0.000 0.348 207 G C -1.674 173.147 174.900 -0.131 0.000 1.603 207 G CA -1.028 44.034 45.100 -0.063 0.000 0.961 207 G HN -0.046 nan 8.290 nan 0.000 0.686 208 V N 1.251 121.036 119.914 -0.215 0.000 2.443 208 V HA 0.731 4.852 4.120 0.001 0.000 0.293 208 V C 0.255 176.180 176.094 -0.283 0.000 1.021 208 V CA -0.634 61.419 62.300 -0.411 0.000 0.848 208 V CB 1.604 33.085 31.823 -0.571 0.000 0.998 208 V HN 0.919 nan 8.190 nan 0.000 0.424 209 S N 3.369 118.889 115.700 -0.300 0.000 2.537 209 S HA 0.760 5.230 4.470 0.001 0.000 0.301 209 S C -0.465 174.020 174.600 -0.192 0.000 1.092 209 S CA -0.602 57.487 58.200 -0.185 0.000 1.048 209 S CB 2.089 65.215 63.200 -0.124 0.000 1.053 209 S HN 0.448 nan 8.310 nan 0.000 0.501 210 V N 2.799 122.640 119.914 -0.121 0.000 2.444 210 V HA 0.661 4.781 4.120 0.001 0.000 0.294 210 V C 1.065 177.130 176.094 -0.049 0.000 1.022 210 V CA 0.212 62.457 62.300 -0.091 0.000 0.850 210 V CB 0.570 32.349 31.823 -0.074 0.000 0.992 210 V HN 1.202 nan 8.190 nan 0.000 0.426 211 G N 5.164 113.948 108.800 -0.027 0.000 2.685 211 G HA2 -0.350 3.611 3.960 0.001 0.000 0.329 211 G HA3 -0.350 3.611 3.960 0.001 0.000 0.329 211 G C 0.975 175.859 174.900 -0.025 0.000 1.271 211 G CA 0.940 46.032 45.100 -0.014 0.000 1.003 211 G HN 1.574 nan 8.290 nan 0.000 0.549 212 S N -1.077 114.610 115.700 -0.021 0.000 2.582 212 S HA 0.591 5.061 4.470 0.001 0.000 0.234 212 S C 0.563 175.145 174.600 -0.030 0.000 0.961 212 S CA 1.037 59.223 58.200 -0.023 0.000 0.953 212 S CB 0.714 63.904 63.200 -0.016 0.000 0.800 212 S HN 1.182 nan 8.310 nan 0.000 0.471 213 S N 2.708 118.386 115.700 -0.036 0.000 2.461 213 S HA 0.415 4.886 4.470 0.001 0.000 0.322 213 S C -0.151 174.417 174.600 -0.053 0.000 1.063 213 S CA -0.445 57.733 58.200 -0.037 0.000 1.120 213 S CB 0.210 63.393 63.200 -0.029 0.000 0.968 213 S HN 0.492 nan 8.310 nan 0.000 0.467 214 T N 5.572 120.092 114.554 -0.056 0.000 2.853 214 T HA 0.134 4.485 4.350 0.001 0.000 0.298 214 T C 1.000 175.670 174.700 -0.049 0.000 0.978 214 T CA -0.074 61.986 62.100 -0.067 0.000 1.152 214 T CB 0.839 69.663 68.868 -0.072 0.000 0.914 214 T HN 0.630 nan 8.240 nan 0.000 0.539 215 L N 3.526 124.719 121.223 -0.050 0.000 2.766 215 L HA 0.550 4.890 4.340 0.001 0.000 0.241 215 L C -0.465 176.408 176.870 0.004 0.000 1.080 215 L CA 0.790 55.615 54.840 -0.024 0.000 0.909 215 L CB 0.413 42.453 42.059 -0.031 0.000 1.277 215 L HN 0.534 nan 8.230 nan 0.000 0.510 216 L N -1.883 119.344 121.223 0.006 0.000 2.359 216 L HA 0.337 4.677 4.340 0.001 0.000 0.256 216 L C 0.357 177.256 176.870 0.049 0.000 1.026 216 L CA -0.768 54.112 54.840 0.068 0.000 0.828 216 L CB 1.862 44.026 42.059 0.175 0.000 1.406 216 L HN -0.030 nan 8.230 nan 0.000 0.413 217 c N 0.299 118.962 118.600 0.104 0.000 4.356 217 c HA -0.161 4.409 4.570 0.001 0.000 0.296 217 c C 1.820 175.928 174.090 0.030 0.000 1.424 217 c CA 0.979 57.365 56.329 0.094 0.000 2.000 217 c CB -1.940 40.626 42.510 0.095 0.000 1.262 217 c HN 1.045 nan 8.230 nan 0.000 0.789 218 E N 0.423 120.633 120.200 0.017 0.000 2.085 218 E HA -0.154 4.196 4.350 0.001 0.000 0.194 218 E C 1.378 177.974 176.600 -0.008 0.000 0.994 218 E CA 1.966 58.360 56.400 -0.011 0.000 0.801 218 E CB 0.019 29.713 29.700 -0.009 0.000 0.743 218 E HN 0.776 nan 8.360 nan 0.000 0.453 219 D N -0.833 119.574 120.400 0.012 0.000 2.328 219 D HA 0.178 4.818 4.640 0.001 0.000 0.221 219 D C 0.237 176.552 176.300 0.026 0.000 1.072 219 D CA 0.764 54.773 54.000 0.014 0.000 0.850 219 D CB 0.775 41.586 40.800 0.018 0.000 0.922 219 D HN 0.221 nan 8.370 nan 0.000 0.516 220 G N 0.267 109.089 108.800 0.037 0.000 2.640 220 G HA2 0.106 4.067 3.960 0.001 0.000 0.686 220 G HA3 0.106 4.067 3.960 0.001 0.000 0.686 220 G C -0.234 174.713 174.900 0.080 0.000 1.229 220 G CA -0.822 44.309 45.100 0.052 0.000 0.796 220 G HN 0.465 nan 8.290 nan 0.000 0.654 221 c N 0.353 119.013 118.600 0.100 0.000 3.293 221 c HA 0.906 5.476 4.570 0.001 0.000 0.362 221 c C -0.266 173.911 174.090 0.145 0.000 1.539 221 c CA -1.340 55.081 56.329 0.154 0.000 1.201 221 c CB 0.896 43.570 42.510 0.273 0.000 1.770 221 c HN 1.121 nan 8.230 nan 0.000 0.440 222 L N 1.443 122.780 121.223 0.190 0.000 2.334 222 L HA 0.766 5.106 4.340 0.001 0.000 0.272 222 L C 0.192 177.184 176.870 0.205 0.000 1.020 222 L CA -0.537 54.392 54.840 0.149 0.000 0.812 222 L CB 1.664 43.788 42.059 0.109 0.000 1.264 222 L HN 1.052 nan 8.230 nan 0.000 0.439 223 A N 2.889 125.778 122.820 0.114 0.000 2.363 223 A HA 0.550 4.871 4.320 0.001 0.000 0.296 223 A C -1.023 176.600 177.584 0.065 0.000 1.237 223 A CA -0.458 51.624 52.037 0.076 0.000 0.773 223 A CB 1.054 20.004 19.000 -0.084 0.000 1.153 223 A HN 0.527 nan 8.150 nan 0.000 0.473 224 L N 3.700 124.982 121.223 0.098 0.000 2.360 224 L HA 0.414 4.754 4.340 0.001 0.000 0.276 224 L C -0.280 176.647 176.870 0.095 0.000 1.121 224 L CA 0.336 55.248 54.840 0.120 0.000 0.845 224 L CB 1.142 43.277 42.059 0.126 0.000 1.143 224 L HN 0.416 nan 8.230 nan 0.000 0.452 225 V N 5.151 125.160 119.914 0.159 0.000 2.339 225 V HA 0.276 4.396 4.120 0.001 0.000 0.261 225 V C -0.262 175.945 176.094 0.188 0.000 1.058 225 V CA -0.444 61.943 62.300 0.145 0.000 0.897 225 V CB 0.657 32.577 31.823 0.161 0.000 1.052 225 V HN 0.709 nan 8.190 nan 0.000 0.480 226 D N 3.681 124.135 120.400 0.090 0.000 2.438 226 D HA 0.163 4.804 4.640 0.001 0.000 0.257 226 D C 1.343 177.641 176.300 -0.002 0.000 1.148 226 D CA -0.118 53.915 54.000 0.054 0.000 0.902 226 D CB 1.837 42.689 40.800 0.087 0.000 1.062 226 D HN 0.587 nan 8.370 nan 0.000 0.518 227 T N -0.402 114.051 114.554 -0.167 0.000 3.007 227 T HA 0.003 4.353 4.350 0.001 0.000 0.270 227 T C 1.707 176.443 174.700 0.059 0.000 1.107 227 T CA 0.789 62.755 62.100 -0.223 0.000 1.118 227 T CB 0.082 68.385 68.868 -0.943 0.000 0.889 227 T HN 0.283 nan 8.240 nan 0.000 0.506 228 G N 0.778 109.593 108.800 0.025 0.000 2.880 228 G HA2 0.463 4.424 3.960 0.001 0.000 0.209 228 G HA3 0.463 4.424 3.960 0.001 0.000 0.209 228 G C 0.566 175.512 174.900 0.076 0.000 1.157 228 G CA 0.018 45.145 45.100 0.045 0.000 0.779 228 G HN 0.813 nan 8.290 nan 0.000 0.539 229 A N 0.448 123.331 122.820 0.106 0.000 2.362 229 A HA 0.595 4.915 4.320 0.001 0.000 0.276 229 A C 1.463 179.160 177.584 0.189 0.000 1.153 229 A CA 0.089 52.201 52.037 0.125 0.000 0.813 229 A CB 0.731 19.809 19.000 0.130 0.000 1.081 229 A HN 0.142 nan 8.150 nan 0.000 0.507 230 S N 1.392 117.195 115.700 0.172 0.000 2.355 230 S HA -0.001 4.469 4.470 0.001 0.000 0.222 230 S C 0.474 175.359 174.600 0.474 0.000 1.031 230 S CA 1.127 59.489 58.200 0.270 0.000 0.993 230 S CB -0.345 62.934 63.200 0.132 0.000 0.859 230 S HN 0.710 nan 8.310 nan 0.000 0.453 231 Y N 0.219 120.654 120.300 0.225 0.000 2.565 231 Y HA 0.538 5.088 4.550 0.000 0.000 0.325 231 Y C 0.478 176.493 175.900 0.191 0.000 1.221 231 Y CA -2.721 55.514 58.100 0.225 0.000 1.316 231 Y CB -0.135 38.475 38.460 0.250 0.000 1.404 231 Y HN -0.017 nan 8.280 nan 0.000 0.527 232 I N 1.465 122.256 120.570 0.369 0.000 2.496 232 I HA 0.162 4.332 4.170 0.001 0.000 0.285 232 I C 0.161 176.479 176.117 0.335 0.000 1.080 232 I CA 0.173 61.642 61.300 0.283 0.000 1.404 232 I CB 0.573 38.715 38.000 0.236 0.000 1.403 232 I HN 0.545 nan 8.210 nan 0.000 0.539 233 S N 4.324 120.190 115.700 0.276 0.000 2.607 233 S HA 0.921 5.391 4.470 0.001 0.000 0.303 233 S C -0.378 174.261 174.600 0.064 0.000 1.086 233 S CA -0.659 57.662 58.200 0.201 0.000 0.995 233 S CB 2.133 65.415 63.200 0.137 0.000 1.084 233 S HN 0.789 nan 8.310 nan 0.000 0.507 234 G N 0.482 109.126 108.800 -0.259 0.000 2.733 234 G HA2 0.602 4.563 3.960 0.001 0.000 0.288 234 G HA3 0.602 4.563 3.960 0.001 0.000 0.288 234 G C -0.392 174.181 174.900 -0.545 0.000 1.373 234 G CA -0.515 43.985 45.100 -0.999 0.000 0.895 234 G HN 1.364 nan 8.290 nan 0.000 0.479 235 S N -0.525 114.827 115.700 -0.580 0.000 2.563 235 S HA 0.102 4.572 4.470 0.001 0.000 0.284 235 S C 1.531 176.024 174.600 -0.178 0.000 1.331 235 S CA 0.859 58.894 58.200 -0.274 0.000 1.047 235 S CB 0.872 63.940 63.200 -0.219 0.000 0.859 235 S HN 0.586 nan 8.310 nan 0.000 0.514 236 T N 2.973 117.487 114.554 -0.065 0.000 2.653 236 T HA -0.205 4.145 4.350 0.001 0.000 0.268 236 T C 2.218 176.915 174.700 -0.006 0.000 1.035 236 T CA 2.323 64.427 62.100 0.006 0.000 1.154 236 T CB -1.003 67.884 68.868 0.032 0.000 0.862 236 T HN 0.964 nan 8.240 nan 0.000 0.441 237 S N 1.138 116.822 115.700 -0.026 0.000 2.382 237 S HA -0.077 4.393 4.470 0.001 0.000 0.228 237 S C 2.338 176.926 174.600 -0.020 0.000 1.027 237 S CA 1.302 59.497 58.200 -0.009 0.000 0.991 237 S CB -0.510 62.688 63.200 -0.003 0.000 0.823 237 S HN 0.388 nan 8.310 nan 0.000 0.469 238 S N 1.684 117.340 115.700 -0.074 0.000 2.387 238 S HA 0.133 4.603 4.470 0.001 0.000 0.226 238 S C 1.785 176.361 174.600 -0.040 0.000 1.026 238 S CA 0.853 59.031 58.200 -0.038 0.000 0.972 238 S CB -0.353 62.753 63.200 -0.156 0.000 0.814 238 S HN 0.377 nan 8.310 nan 0.000 0.477 239 I N 2.118 122.614 120.570 -0.124 0.000 2.315 239 I HA -0.090 4.080 4.170 0.001 0.000 0.248 239 I C 2.300 178.339 176.117 -0.129 0.000 1.117 239 I CA 1.183 62.411 61.300 -0.119 0.000 1.404 239 I CB -1.378 36.570 38.000 -0.086 0.000 1.071 239 I HN 0.377 nan 8.210 nan 0.000 0.419 240 E N 0.755 120.941 120.200 -0.023 0.000 2.085 240 E HA -0.269 4.081 4.350 0.001 0.000 0.194 240 E C 2.186 178.782 176.600 -0.008 0.000 0.994 240 E CA 1.319 57.734 56.400 0.026 0.000 0.801 240 E CB -0.085 29.656 29.700 0.068 0.000 0.743 240 E HN 0.403 nan 8.360 nan 0.000 0.453 241 K N 0.786 121.185 120.400 -0.002 0.000 2.057 241 K HA -0.165 4.156 4.320 0.001 0.000 0.206 241 K C 2.265 178.857 176.600 -0.014 0.000 1.050 241 K CA 0.700 56.990 56.287 0.006 0.000 0.935 241 K CB -0.087 32.428 32.500 0.026 0.000 0.715 241 K HN 0.002 nan 8.250 nan 0.000 0.439 242 L N 1.112 122.324 121.223 -0.020 0.000 2.012 242 L HA -0.184 4.157 4.340 0.001 0.000 0.210 242 L C 2.144 178.947 176.870 -0.112 0.000 1.073 242 L CA 1.700 56.512 54.840 -0.048 0.000 0.748 242 L CB -0.321 41.733 42.059 -0.009 0.000 0.891 242 L HN 0.271 nan 8.230 nan 0.000 0.431 243 M N -0.836 118.643 119.600 -0.201 0.000 2.229 243 M HA -0.188 4.292 4.480 0.001 0.000 0.264 243 M C 2.160 178.419 176.300 -0.069 0.000 1.063 243 M CA 1.504 56.661 55.300 -0.238 0.000 1.114 243 M CB -1.243 31.006 32.600 -0.585 0.000 1.387 243 M HN 0.488 nan 8.290 nan 0.000 0.420 244 E N 0.728 120.910 120.200 -0.030 0.000 2.031 244 E HA -0.170 4.180 4.350 0.001 0.000 0.193 244 E C 2.015 178.616 176.600 0.002 0.000 0.994 244 E CA 1.504 57.907 56.400 0.007 0.000 0.800 244 E CB 0.027 29.736 29.700 0.014 0.000 0.752 244 E HN 0.405 nan 8.360 nan 0.000 0.447 245 A N 1.102 123.916 122.820 -0.010 0.000 1.997 245 A HA -0.173 4.147 4.320 0.001 0.000 0.221 245 A C 2.141 179.726 177.584 0.001 0.000 1.172 245 A CA 1.411 53.442 52.037 -0.009 0.000 0.645 245 A CB -0.559 18.428 19.000 -0.022 0.000 0.813 245 A HN 0.374 nan 8.150 nan 0.000 0.454 246 L N -1.672 119.550 121.223 -0.003 0.000 2.567 246 L HA 0.202 4.542 4.340 0.001 0.000 0.225 246 L C 1.682 178.578 176.870 0.043 0.000 1.119 246 L CA 0.435 55.291 54.840 0.028 0.000 0.871 246 L CB -0.319 41.754 42.059 0.023 0.000 1.036 246 L HN 0.575 nan 8.230 nan 0.000 0.459 247 G N 0.895 109.716 108.800 0.036 0.000 2.168 247 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 247 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 247 G C 0.405 175.346 174.900 0.068 0.000 0.997 247 G CA 0.291 45.420 45.100 0.048 0.000 0.708 247 G HN 0.512 nan 8.290 nan 0.000 0.520 248 A N -0.656 122.213 122.820 0.081 0.000 2.322 248 A HA 0.726 5.046 4.320 0.001 0.000 0.269 248 A C 0.414 178.115 177.584 0.196 0.000 1.094 248 A CA -0.037 52.082 52.037 0.137 0.000 0.807 248 A CB 0.710 19.793 19.000 0.139 0.000 1.047 248 A HN 0.168 nan 8.150 nan 0.000 0.487 249 K N 1.253 121.766 120.400 0.189 0.000 2.221 249 K HA 0.332 4.652 4.320 0.001 0.000 0.258 249 K C -0.464 176.169 176.600 0.055 0.000 0.944 249 K CA -0.563 55.801 56.287 0.129 0.000 0.823 249 K CB 1.827 34.364 32.500 0.062 0.000 1.113 249 K HN 0.739 nan 8.250 nan 0.000 0.431 250 K N 2.811 123.148 120.400 -0.106 0.000 2.218 250 K HA 0.226 4.546 4.320 0.001 0.000 0.276 250 K C -0.172 176.289 176.600 -0.232 0.000 1.022 250 K CA -0.125 55.882 56.287 -0.468 0.000 0.946 250 K CB 0.725 32.930 32.500 -0.492 0.000 1.000 250 K HN 0.468 nan 8.250 nan 0.000 0.468 251 R N 2.319 122.685 120.500 -0.223 0.000 3.084 251 R HA 0.222 4.562 4.340 0.001 0.000 0.234 251 R C 0.856 177.061 176.300 -0.158 0.000 1.433 251 R CA -0.948 55.068 56.100 -0.141 0.000 1.053 251 R CB -0.003 30.248 30.300 -0.081 0.000 1.449 251 R HN 0.438 nan 8.270 nan 0.000 0.505 252 L N 0.193 121.260 121.223 -0.262 0.000 2.083 252 L HA -0.025 4.315 4.340 0.001 0.000 0.209 252 L C 0.874 177.581 176.870 -0.272 0.000 1.083 252 L CA 2.027 56.621 54.840 -0.410 0.000 0.752 252 L CB -0.018 41.575 42.059 -0.776 0.000 0.899 252 L HN 0.528 nan 8.230 nan 0.000 0.433 253 F N -1.179 118.808 119.950 0.062 0.000 2.746 253 F HA 0.309 4.837 4.527 0.002 0.000 0.320 253 F C 0.080 176.036 175.800 0.260 0.000 1.097 253 F CA -1.011 57.049 58.000 0.099 0.000 1.195 253 F CB -0.084 38.956 39.000 0.067 0.000 1.056 253 F HN 0.192 nan 8.300 nan 0.000 0.562 254 D N -2.217 118.410 120.400 0.379 0.000 2.665 254 D HA 0.209 4.849 4.640 0.001 0.000 0.287 254 D C -1.525 174.776 176.300 0.001 0.000 1.266 254 D CA -0.573 53.643 54.000 0.360 0.000 0.830 254 D CB 1.136 42.163 40.800 0.379 0.000 1.356 254 D HN -0.169 nan 8.370 nan 0.000 0.437 255 Y N -0.552 119.747 120.300 -0.000 0.000 2.360 255 Y HA 0.532 5.083 4.550 0.001 0.000 0.337 255 Y C 0.294 176.216 175.900 0.038 0.000 1.039 255 Y CA -0.617 57.464 58.100 -0.032 0.000 1.109 255 Y CB 2.100 40.495 38.460 -0.109 0.000 1.201 255 Y HN 0.459 nan 8.280 nan 0.000 0.458 256 V N 1.668 121.699 119.914 0.196 0.000 2.962 256 V HA 0.931 5.051 4.120 0.001 0.000 0.313 256 V C -0.801 175.366 176.094 0.122 0.000 1.099 256 V CA -1.118 61.266 62.300 0.141 0.000 0.971 256 V CB 1.239 33.121 31.823 0.098 0.000 1.028 256 V HN 0.601 nan 8.190 nan 0.000 0.430 257 V N -0.026 119.946 119.914 0.096 0.000 3.019 257 V HA 0.663 4.783 4.120 0.001 0.000 0.317 257 V C -0.043 176.083 176.094 0.053 0.000 1.094 257 V CA -1.185 61.159 62.300 0.074 0.000 1.000 257 V CB 1.518 33.385 31.823 0.072 0.000 1.060 257 V HN 0.998 nan 8.190 nan 0.000 0.443 258 K N 0.709 121.136 120.400 0.045 0.000 2.382 258 K HA 0.201 4.521 4.320 0.001 0.000 0.275 258 K C 0.814 177.432 176.600 0.031 0.000 1.009 258 K CA 0.011 56.319 56.287 0.035 0.000 0.970 258 K CB 0.595 33.116 32.500 0.035 0.000 0.934 258 K HN 0.816 nan 8.250 nan 0.000 0.479 259 c N 2.068 120.679 118.600 0.018 0.000 2.422 259 c HA -0.120 4.450 4.570 0.001 0.000 0.279 259 c C 2.316 176.434 174.090 0.048 0.000 1.305 259 c CA 0.920 57.244 56.329 -0.007 0.000 1.757 259 c CB -1.225 41.254 42.510 -0.052 0.000 1.962 259 c HN 0.951 nan 8.230 nan 0.000 0.499 260 N N 1.433 120.178 118.700 0.074 0.000 2.381 260 N HA -0.143 4.597 4.740 0.001 0.000 0.182 260 N C 1.181 176.741 175.510 0.084 0.000 1.025 260 N CA 1.229 54.343 53.050 0.106 0.000 0.888 260 N CB -0.600 37.933 38.487 0.076 0.000 0.965 260 N HN 0.617 nan 8.380 nan 0.000 0.438 261 E N 0.145 120.382 120.200 0.060 0.000 2.299 261 E HA 0.062 4.412 4.350 0.001 0.000 0.193 261 E C 1.931 178.558 176.600 0.045 0.000 0.998 261 E CA 0.413 56.842 56.400 0.048 0.000 0.851 261 E CB -0.214 29.512 29.700 0.043 0.000 0.795 261 E HN 0.509 nan 8.360 nan 0.000 0.492 262 G N 2.682 111.508 108.800 0.043 0.000 2.681 262 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 262 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 262 G C -0.848 174.053 174.900 0.000 0.000 1.210 262 G CA 1.087 46.194 45.100 0.012 0.000 0.783 262 G HN 0.263 nan 8.290 nan 0.000 0.609 263 P HA -0.015 nan 4.420 nan 0.000 0.219 263 P C 1.703 179.000 177.300 -0.004 0.000 1.146 263 P CA 2.025 65.141 63.100 0.026 0.000 0.808 263 P CB -0.173 31.551 31.700 0.040 0.000 0.779 264 T N -4.532 110.027 114.554 0.008 0.000 3.176 264 T HA 0.266 4.616 4.350 0.001 0.000 0.263 264 T C 0.505 175.216 174.700 0.018 0.000 1.021 264 T CA -0.312 61.792 62.100 0.007 0.000 0.905 264 T CB -0.885 67.989 68.868 0.010 0.000 1.057 264 T HN -0.107 nan 8.240 nan 0.000 0.558 265 L N 2.657 123.891 121.223 0.019 0.000 2.483 265 L HA 0.301 4.642 4.340 0.001 0.000 0.275 265 L C -1.562 175.352 176.870 0.074 0.000 1.220 265 L CA -1.838 53.039 54.840 0.061 0.000 0.833 265 L CB -0.026 42.092 42.059 0.098 0.000 1.102 265 L HN 0.125 nan 8.230 nan 0.000 0.490 266 P HA 0.086 nan 4.420 nan 0.000 0.274 266 P C -1.102 176.286 177.300 0.146 0.000 1.246 266 P CA -0.542 62.607 63.100 0.082 0.000 0.795 266 P CB 0.536 32.267 31.700 0.051 0.000 1.006 267 D N 0.332 120.793 120.400 0.102 0.000 2.382 267 D HA 0.224 4.864 4.640 0.001 0.000 0.240 267 D C 0.333 176.677 176.300 0.073 0.000 1.146 267 D CA 0.416 54.497 54.000 0.135 0.000 0.897 267 D CB 0.266 41.107 40.800 0.069 0.000 1.197 267 D HN 0.230 nan 8.370 nan 0.000 0.432 268 I N 0.894 121.498 120.570 0.056 0.000 2.404 268 I HA 0.228 4.398 4.170 0.001 0.000 0.293 268 I C -0.038 175.950 176.117 -0.214 0.000 0.992 268 I CA -0.403 60.785 61.300 -0.188 0.000 1.149 268 I CB 1.462 39.249 38.000 -0.356 0.000 1.315 268 I HN 0.040 nan 8.210 nan 0.000 0.446 269 S N 5.229 120.700 115.700 -0.381 0.000 2.526 269 S HA 0.645 5.116 4.470 0.001 0.000 0.293 269 S C -0.900 173.379 174.600 -0.536 0.000 1.092 269 S CA -0.507 57.536 58.200 -0.262 0.000 0.980 269 S CB 1.325 64.476 63.200 -0.082 0.000 1.048 269 S HN 0.258 nan 8.310 nan 0.000 0.483 270 F N 2.261 122.229 119.950 0.030 0.000 2.426 270 F HA 0.320 4.848 4.527 0.000 0.000 0.348 270 F C 0.638 176.463 175.800 0.042 0.000 1.124 270 F CA -0.627 57.342 58.000 -0.052 0.000 1.008 270 F CB 0.986 39.920 39.000 -0.110 0.000 1.139 270 F HN 0.567 nan 8.300 nan 0.000 0.452 271 H N 5.806 124.913 119.070 0.061 0.000 2.690 271 H HA 0.515 5.071 4.556 0.001 0.000 0.289 271 H C -1.286 174.099 175.328 0.095 0.000 1.089 271 H CA -0.177 55.921 56.048 0.083 0.000 1.299 271 H CB 0.476 30.249 29.762 0.017 0.000 1.405 271 H HN 0.609 nan 8.280 nan 0.000 0.463 272 L N 3.113 124.329 121.223 -0.012 0.000 2.409 272 L HA 0.278 4.618 4.340 0.001 0.000 0.272 272 L C 0.940 177.895 176.870 0.142 0.000 0.980 272 L CA -0.667 54.189 54.840 0.027 0.000 0.826 272 L CB 2.139 44.114 42.059 -0.141 0.000 1.268 272 L HN 0.858 nan 8.230 nan 0.000 0.407 273 G N 1.769 110.648 108.800 0.132 0.000 2.356 273 G HA2 -0.071 3.889 3.960 0.001 0.000 0.296 273 G HA3 -0.071 3.889 3.960 0.001 0.000 0.296 273 G C 0.979 176.033 174.900 0.257 0.000 1.022 273 G CA 0.770 45.994 45.100 0.207 0.000 0.961 273 G HN 1.484 nan 8.290 nan 0.000 0.510 274 G N -1.645 107.211 108.800 0.093 0.000 2.189 274 G HA2 -0.291 3.669 3.960 0.001 0.000 0.267 274 G HA3 -0.291 3.669 3.960 0.001 0.000 0.267 274 G C 0.369 175.140 174.900 -0.216 0.000 0.975 274 G CA 1.425 46.540 45.100 0.026 0.000 0.644 274 G HN 1.112 nan 8.290 nan 0.000 0.537 275 K N -0.121 120.087 120.400 -0.320 0.000 2.400 275 K HA 0.531 4.851 4.320 0.001 0.000 0.246 275 K C -0.678 175.737 176.600 -0.308 0.000 0.995 275 K CA -0.948 55.154 56.287 -0.309 0.000 0.840 275 K CB 1.739 34.020 32.500 -0.365 0.000 1.293 275 K HN 0.089 nan 8.250 nan 0.000 0.445 276 E N 1.738 121.807 120.200 -0.218 0.000 2.146 276 E HA 0.151 4.501 4.350 0.001 0.000 0.282 276 E C -1.105 175.410 176.600 -0.142 0.000 0.989 276 E CA -0.247 56.112 56.400 -0.070 0.000 0.799 276 E CB 0.789 30.485 29.700 -0.006 0.000 1.088 276 E HN 0.402 nan 8.360 nan 0.000 0.397 277 Y N 1.469 121.743 120.300 -0.044 0.000 2.434 277 Y HA 0.149 4.699 4.550 0.001 0.000 0.341 277 Y C 0.431 176.449 175.900 0.196 0.000 0.965 277 Y CA -0.264 57.784 58.100 -0.087 0.000 1.205 277 Y CB 1.290 39.601 38.460 -0.248 0.000 1.121 277 Y HN 0.181 nan 8.280 nan 0.000 0.507 278 T N 5.369 120.097 114.554 0.290 0.000 2.824 278 T HA 0.521 4.871 4.350 0.001 0.000 0.280 278 T C -0.733 174.137 174.700 0.283 0.000 0.995 278 T CA -0.625 61.622 62.100 0.245 0.000 1.009 278 T CB 0.813 69.747 68.868 0.109 0.000 0.955 278 T HN 0.194 nan 8.240 nan 0.000 0.452 279 L N 3.608 125.002 121.223 0.286 0.000 2.313 279 L HA 0.460 4.800 4.340 0.001 0.000 0.283 279 L C 1.123 178.148 176.870 0.259 0.000 1.013 279 L CA -0.505 54.491 54.840 0.260 0.000 0.816 279 L CB 1.598 43.891 42.059 0.390 0.000 1.236 279 L HN 0.827 nan 8.230 nan 0.000 0.419 280 T N -1.443 113.183 114.554 0.120 0.000 2.754 280 T HA 0.180 4.531 4.350 0.001 0.000 0.286 280 T C 1.368 175.978 174.700 -0.150 0.000 0.997 280 T CA 0.024 62.150 62.100 0.044 0.000 0.982 280 T CB 0.849 69.702 68.868 -0.025 0.000 1.027 280 T HN 0.627 nan 8.240 nan 0.000 0.529 281 S N 0.265 115.750 115.700 -0.359 0.000 2.423 281 S HA -0.027 4.443 4.470 0.001 0.000 0.231 281 S C 2.370 176.633 174.600 -0.562 0.000 1.014 281 S CA 0.584 58.240 58.200 -0.906 0.000 0.965 281 S CB -1.164 61.723 63.200 -0.522 0.000 0.785 281 S HN 1.032 nan 8.310 nan 0.000 0.495 282 A N 2.274 124.936 122.820 -0.263 0.000 1.978 282 A HA -0.125 4.195 4.320 0.001 0.000 0.220 282 A C 1.914 179.400 177.584 -0.163 0.000 1.170 282 A CA 1.687 53.632 52.037 -0.153 0.000 0.636 282 A CB -0.653 18.306 19.000 -0.070 0.000 0.810 282 A HN 0.564 nan 8.150 nan 0.000 0.448 283 D N -1.732 118.571 120.400 -0.162 0.000 2.249 283 D HA -0.044 4.596 4.640 0.001 0.000 0.205 283 D C 1.347 177.597 176.300 -0.084 0.000 0.962 283 D CA 1.598 55.542 54.000 -0.093 0.000 0.860 283 D CB -0.154 40.634 40.800 -0.019 0.000 0.955 283 D HN 0.841 nan 8.370 nan 0.000 0.505 284 Y N -1.162 119.063 120.300 -0.126 0.000 2.453 284 Y HA 0.420 4.970 4.550 0.000 0.000 0.247 284 Y C 0.122 175.853 175.900 -0.282 0.000 1.124 284 Y CA -0.563 57.422 58.100 -0.193 0.000 1.243 284 Y CB 0.125 38.542 38.460 -0.072 0.000 1.213 284 Y HN -0.365 nan 8.280 nan 0.000 0.523 285 V N 2.422 122.105 119.914 -0.386 0.000 2.394 285 V HA 0.205 4.325 4.120 0.001 0.000 0.282 285 V C -0.776 175.187 176.094 -0.219 0.000 1.031 285 V CA -0.746 61.401 62.300 -0.255 0.000 0.881 285 V CB 0.609 32.296 31.823 -0.226 0.000 0.982 285 V HN 0.097 nan 8.190 nan 0.000 0.451 286 F N 3.876 123.784 119.950 -0.071 0.000 2.494 286 F HA 0.230 4.758 4.527 0.000 0.000 0.351 286 F C 1.283 177.009 175.800 -0.122 0.000 1.205 286 F CA -0.184 57.772 58.000 -0.073 0.000 1.125 286 F CB 0.230 39.203 39.000 -0.045 0.000 1.268 286 F HN 0.452 nan 8.300 nan 0.000 0.593 287 Q N 3.241 123.027 119.800 -0.023 0.000 3.026 287 Q HA 0.001 4.341 4.340 0.001 0.000 0.258 287 Q C 1.062 176.919 176.000 -0.239 0.000 1.388 287 Q CA 0.115 55.764 55.803 -0.256 0.000 1.000 287 Q CB 0.155 28.616 28.738 -0.462 0.000 1.634 287 Q HN 0.668 nan 8.270 nan 0.000 0.571 288 E N 0.309 120.430 120.200 -0.131 0.000 2.268 288 E HA -0.056 4.294 4.350 0.001 0.000 0.195 288 E C 0.397 176.912 176.600 -0.142 0.000 0.995 288 E CA 0.364 56.703 56.400 -0.102 0.000 0.836 288 E CB 0.464 30.125 29.700 -0.066 0.000 0.763 288 E HN 0.325 nan 8.360 nan 0.000 0.491 289 S N -2.175 113.380 115.700 -0.242 0.000 2.596 289 S HA 0.312 4.783 4.470 0.001 0.000 0.270 289 S C -1.201 173.155 174.600 -0.406 0.000 1.155 289 S CA -0.780 57.299 58.200 -0.201 0.000 0.827 289 S CB 0.268 63.423 63.200 -0.075 0.000 1.130 289 S HN 0.094 nan 8.310 nan 0.000 0.467 290 Y N 1.122 121.428 120.300 0.010 0.000 2.636 290 Y HA 0.420 4.971 4.550 0.001 0.000 0.260 290 Y C 1.225 177.130 175.900 0.007 0.000 1.177 290 Y CA -0.255 57.848 58.100 0.006 0.000 1.209 290 Y CB 0.572 39.031 38.460 -0.000 0.000 1.166 290 Y HN 0.544 nan 8.280 nan 0.000 0.531 291 S N 0.574 116.321 115.700 0.078 0.000 2.549 291 S HA 0.047 4.517 4.470 0.001 0.000 0.279 291 S C 1.477 176.104 174.600 0.045 0.000 1.321 291 S CA 0.148 58.384 58.200 0.059 0.000 1.054 291 S CB 0.687 63.910 63.200 0.038 0.000 0.899 291 S HN 0.482 nan 8.310 nan 0.000 0.497 292 S N 3.969 119.695 115.700 0.044 0.000 2.507 292 S HA 0.041 4.511 4.470 0.001 0.000 0.235 292 S C 1.125 175.741 174.600 0.027 0.000 0.988 292 S CA 0.518 58.739 58.200 0.035 0.000 0.944 292 S CB -0.263 62.956 63.200 0.032 0.000 0.762 292 S HN 0.791 nan 8.310 nan 0.000 0.526 293 K N 0.612 121.027 120.400 0.024 0.000 2.444 293 K HA 0.218 4.538 4.320 0.001 0.000 0.193 293 K C -0.102 176.508 176.600 0.016 0.000 1.024 293 K CA 0.291 56.589 56.287 0.019 0.000 1.077 293 K CB 0.250 32.760 32.500 0.017 0.000 0.833 293 K HN 0.237 nan 8.250 nan 0.000 0.517 294 K N 0.827 121.236 120.400 0.016 0.000 2.385 294 K HA 0.421 4.741 4.320 0.001 0.000 0.248 294 K C -0.747 175.860 176.600 0.013 0.000 0.955 294 K CA -0.678 55.615 56.287 0.010 0.000 0.816 294 K CB 2.251 34.750 32.500 -0.000 0.000 1.250 294 K HN -0.083 nan 8.250 nan 0.000 0.434 295 L N 1.138 122.371 121.223 0.017 0.000 2.322 295 L HA 0.462 4.802 4.340 0.001 0.000 0.281 295 L C -0.623 176.265 176.870 0.031 0.000 1.014 295 L CA -0.916 53.941 54.840 0.028 0.000 0.815 295 L CB 1.759 43.839 42.059 0.035 0.000 1.247 295 L HN 0.490 nan 8.230 nan 0.000 0.421 296 c N 1.331 119.954 118.600 0.038 0.000 2.322 296 c HA 0.436 5.007 4.570 0.001 0.000 0.324 296 c C 0.654 174.807 174.090 0.105 0.000 1.284 296 c CA -0.568 55.789 56.329 0.048 0.000 1.606 296 c CB 1.368 43.878 42.510 0.000 0.000 2.251 296 c HN 0.724 nan 8.230 nan 0.000 0.502 297 T N 4.939 119.593 114.554 0.166 0.000 2.870 297 T HA 0.282 4.633 4.350 0.001 0.000 0.300 297 T C -0.028 174.809 174.700 0.229 0.000 0.989 297 T CA -0.179 62.063 62.100 0.237 0.000 1.139 297 T CB 0.162 69.214 68.868 0.307 0.000 0.920 297 T HN 0.280 nan 8.240 nan 0.000 0.537 298 L N 2.596 123.905 121.223 0.144 0.000 2.349 298 L HA 0.437 4.777 4.340 0.001 0.000 0.275 298 L C 1.011 177.738 176.870 -0.237 0.000 1.115 298 L CA -0.136 54.718 54.840 0.023 0.000 0.820 298 L CB 0.485 42.606 42.059 0.103 0.000 1.135 298 L HN 0.805 nan 8.230 nan 0.000 0.445 299 A N 6.145 128.661 122.820 -0.507 0.000 3.019 299 A HA 0.526 4.846 4.320 0.001 0.000 0.262 299 A C 0.146 177.388 177.584 -0.571 0.000 1.509 299 A CA 0.096 51.535 52.037 -0.997 0.000 1.159 299 A CB -1.146 17.332 19.000 -0.870 0.000 1.042 299 A HN 0.564 nan 8.150 nan 0.000 0.641 300 I N -0.433 119.954 120.570 -0.305 0.000 2.692 300 I HA 0.406 4.577 4.170 0.001 0.000 0.293 300 I C -0.639 175.702 176.117 0.373 0.000 1.200 300 I CA -0.629 60.752 61.300 0.134 0.000 1.036 300 I CB 2.212 40.238 38.000 0.043 0.000 1.258 300 I HN 0.371 nan 8.210 nan 0.000 0.421 301 H N 2.649 121.964 119.070 0.407 0.000 2.928 301 H HA 0.700 5.256 4.556 0.000 0.000 0.285 301 H C -1.299 174.160 175.328 0.219 0.000 1.438 301 H CA -0.515 55.768 56.048 0.392 0.000 1.176 301 H CB 2.301 32.350 29.762 0.479 0.000 1.864 301 H HN 0.676 nan 8.280 nan 0.000 0.567 302 A N 1.331 124.536 122.820 0.641 0.000 2.327 302 A HA 0.580 4.901 4.320 0.001 0.000 0.283 302 A C -0.398 177.264 177.584 0.130 0.000 1.127 302 A CA -0.336 51.865 52.037 0.273 0.000 0.810 302 A CB 0.117 19.297 19.000 0.300 0.000 1.066 302 A HN 0.574 nan 8.150 nan 0.000 0.492 303 M N 2.764 122.385 119.600 0.034 0.000 2.221 303 M HA 0.226 4.706 4.480 0.001 0.000 0.259 303 M C -1.925 174.361 176.300 -0.022 0.000 1.001 303 M CA -0.370 54.934 55.300 0.007 0.000 1.009 303 M CB 1.505 34.118 32.600 0.022 0.000 1.939 303 M HN 0.659 nan 8.290 nan 0.000 0.477 304 D N 6.552 126.942 120.400 -0.016 0.000 2.352 304 D HA 0.315 4.955 4.640 0.001 0.000 0.245 304 D C -0.341 175.954 176.300 -0.008 0.000 1.224 304 D CA 0.312 54.298 54.000 -0.024 0.000 0.879 304 D CB 0.856 41.646 40.800 -0.016 0.000 1.057 304 D HN 0.584 nan 8.370 nan 0.000 0.491 305 I N 4.119 124.684 120.570 -0.008 0.000 2.342 305 I HA 0.180 4.350 4.170 0.001 0.000 0.291 305 I C -2.076 174.046 176.117 0.009 0.000 1.010 305 I CA -1.904 59.403 61.300 0.012 0.000 1.308 305 I CB 1.220 39.235 38.000 0.025 0.000 1.400 305 I HN -0.025 nan 8.210 nan 0.000 0.488 306 P HA 0.225 nan 4.420 nan 0.000 0.276 306 P C -2.475 174.829 177.300 0.007 0.000 1.244 306 P CA -1.396 61.708 63.100 0.007 0.000 0.801 306 P CB -0.186 31.517 31.700 0.005 0.000 1.006 307 P HA -0.009 nan 4.420 nan 0.000 0.267 307 P C -1.690 175.609 177.300 -0.001 0.000 1.201 307 P CA -0.587 62.513 63.100 0.001 0.000 0.775 307 P CB -0.611 31.089 31.700 -0.001 0.000 0.854 308 P HA -0.053 nan 4.420 nan 0.000 0.225 308 P C 1.333 178.631 177.300 -0.002 0.000 1.156 308 P CA 1.233 64.329 63.100 -0.007 0.000 0.787 308 P CB -0.311 31.380 31.700 -0.016 0.000 0.802 309 T N -1.083 113.474 114.554 0.005 0.000 2.777 309 T HA 0.065 4.415 4.350 0.001 0.000 0.266 309 T C 1.242 175.956 174.700 0.025 0.000 1.040 309 T CA 1.523 63.633 62.100 0.015 0.000 1.141 309 T CB -0.597 68.288 68.868 0.029 0.000 0.868 309 T HN 0.225 nan 8.240 nan 0.000 0.444 310 G N 0.977 109.790 108.800 0.021 0.000 2.753 310 G HA2 0.557 4.518 3.960 0.001 0.000 0.285 310 G HA3 0.557 4.518 3.960 0.001 0.000 0.285 310 G C -2.785 172.123 174.900 0.013 0.000 1.344 310 G CA -1.505 43.607 45.100 0.020 0.000 1.050 310 G HN 0.031 nan 8.290 nan 0.000 0.532 311 P HA 0.253 nan 4.420 nan 0.000 0.265 311 P C -0.227 177.083 177.300 0.017 0.000 1.187 311 P CA 0.557 63.653 63.100 -0.006 0.000 0.766 311 P CB 1.019 32.713 31.700 -0.010 0.000 0.820 312 T N 1.752 116.306 114.554 0.000 0.000 2.957 312 T HA 0.408 4.758 4.350 0.001 0.000 0.336 312 T C -1.387 173.340 174.700 0.045 0.000 1.462 312 T CA -0.668 61.480 62.100 0.081 0.000 1.073 312 T CB 0.165 69.089 68.868 0.093 0.000 1.319 312 T HN 0.098 nan 8.240 nan 0.000 0.485 313 W N 2.061 123.379 121.300 0.029 0.000 2.034 313 W HA 0.605 5.266 4.660 0.001 0.000 0.357 313 W C 0.510 177.026 176.519 -0.005 0.000 1.326 313 W CA -0.075 57.283 57.345 0.022 0.000 1.318 313 W CB 0.385 29.854 29.460 0.016 0.000 1.193 313 W HN 0.851 nan 8.180 nan 0.000 0.620 314 A N 1.958 124.914 122.820 0.227 0.000 2.411 314 A HA 0.597 4.917 4.320 0.001 0.000 0.285 314 A C -1.346 176.278 177.584 0.066 0.000 1.129 314 A CA -0.810 51.299 52.037 0.120 0.000 0.736 314 A CB 0.227 19.293 19.000 0.110 0.000 1.186 314 A HN 0.595 nan 8.150 nan 0.000 0.445 315 L N 3.828 125.005 121.223 -0.078 0.000 2.363 315 L HA 0.441 4.782 4.340 0.001 0.000 0.286 315 L C 1.119 177.985 176.870 -0.007 0.000 1.106 315 L CA -0.094 54.610 54.840 -0.228 0.000 0.859 315 L CB 0.451 42.055 42.059 -0.758 0.000 1.223 315 L HN 0.850 nan 8.230 nan 0.000 0.446 316 G N 1.350 110.217 108.800 0.112 0.000 2.849 316 G HA2 0.443 4.403 3.960 0.001 0.000 0.174 316 G HA3 0.443 4.403 3.960 0.001 0.000 0.174 316 G C 0.968 176.021 174.900 0.255 0.000 1.370 316 G CA 0.214 45.423 45.100 0.183 0.000 1.040 316 G HN 0.563 nan 8.290 nan 0.000 0.582 317 A N -1.141 121.869 122.820 0.317 0.000 2.024 317 A HA -0.011 4.310 4.320 0.001 0.000 0.220 317 A C 2.378 180.130 177.584 0.281 0.000 1.164 317 A CA 2.609 54.861 52.037 0.357 0.000 0.643 317 A CB -1.056 18.130 19.000 0.309 0.000 0.806 317 A HN 0.502 nan 8.150 nan 0.000 0.451 318 T N -1.165 113.548 114.554 0.265 0.000 2.746 318 T HA -0.124 4.226 4.350 0.001 0.000 0.267 318 T C 1.589 176.394 174.700 0.175 0.000 1.039 318 T CA 1.589 63.798 62.100 0.181 0.000 1.142 318 T CB -0.330 68.631 68.868 0.155 0.000 0.866 318 T HN 0.513 nan 8.240 nan 0.000 0.444 319 F N 1.123 121.106 119.950 0.055 0.000 2.149 319 F HA 0.164 4.691 4.527 0.000 0.000 0.294 319 F C 1.944 177.791 175.800 0.077 0.000 1.095 319 F CA 0.723 58.746 58.000 0.039 0.000 1.276 319 F CB -0.230 38.708 39.000 -0.103 0.000 1.023 319 F HN 0.037 nan 8.300 nan 0.000 0.480 320 I N 0.017 120.729 120.570 0.237 0.000 2.286 320 I HA -0.274 3.897 4.170 0.001 0.000 0.248 320 I C 2.431 178.548 176.117 0.001 0.000 1.115 320 I CA 1.047 62.410 61.300 0.105 0.000 1.392 320 I CB -0.521 37.447 38.000 -0.053 0.000 1.065 320 I HN 0.051 nan 8.210 nan 0.000 0.418 321 R N 0.789 121.305 120.500 0.026 0.000 2.133 321 R HA -0.257 4.083 4.340 0.001 0.000 0.247 321 R C 2.296 178.528 176.300 -0.114 0.000 1.151 321 R CA 1.785 57.872 56.100 -0.022 0.000 0.971 321 R CB -0.271 30.040 30.300 0.018 0.000 0.866 321 R HN 0.350 nan 8.270 nan 0.000 0.447 322 K N -0.411 119.813 120.400 -0.293 0.000 2.166 322 K HA 0.003 4.324 4.320 0.001 0.000 0.201 322 K C -0.393 175.760 176.600 -0.745 0.000 1.052 322 K CA 0.589 56.508 56.287 -0.615 0.000 0.969 322 K CB 0.414 32.315 32.500 -0.998 0.000 0.761 322 K HN -0.072 nan 8.250 nan 0.000 0.459 323 F N 1.067 120.908 119.950 -0.183 0.000 2.359 323 F HA 0.224 4.751 4.527 0.000 0.000 0.369 323 F C -0.576 175.303 175.800 0.132 0.000 1.084 323 F CA -1.313 56.646 58.000 -0.067 0.000 1.096 323 F CB 0.235 39.051 39.000 -0.307 0.000 1.335 323 F HN -0.075 nan 8.300 nan 0.000 0.457 324 Y N 2.539 122.973 120.300 0.223 0.000 2.969 324 Y HA 0.075 4.626 4.550 0.001 0.000 0.339 324 Y C 0.221 176.282 175.900 0.267 0.000 1.272 324 Y CA 0.825 59.065 58.100 0.232 0.000 1.577 324 Y CB 0.334 38.917 38.460 0.205 0.000 1.234 324 Y HN 0.550 nan 8.280 nan 0.000 0.590 325 T N 7.153 121.720 114.554 0.023 0.000 2.848 325 T HA 0.220 4.571 4.350 0.001 0.000 0.285 325 T C -1.204 173.352 174.700 -0.240 0.000 0.995 325 T CA -0.856 61.228 62.100 -0.026 0.000 0.970 325 T CB 1.252 70.018 68.868 -0.171 0.000 0.976 325 T HN 0.630 nan 8.240 nan 0.000 0.441 326 E N 2.370 122.343 120.200 -0.378 0.000 2.171 326 E HA 0.481 4.832 4.350 0.001 0.000 0.271 326 E C -1.293 174.775 176.600 -0.888 0.000 0.916 326 E CA -0.698 55.403 56.400 -0.499 0.000 0.774 326 E CB 0.786 30.115 29.700 -0.618 0.000 1.128 326 E HN 0.436 nan 8.360 nan 0.000 0.403 327 F N 3.024 122.449 119.950 -0.875 0.000 2.388 327 F HA 0.226 4.753 4.527 0.000 0.000 0.358 327 F C 0.185 175.492 175.800 -0.821 0.000 1.122 327 F CA -0.777 56.426 58.000 -1.329 0.000 1.056 327 F CB 1.180 38.605 39.000 -2.623 0.000 1.155 327 F HN 0.293 nan 8.300 nan 0.000 0.461 328 D N 3.386 123.714 120.400 -0.120 0.000 2.453 328 D HA 0.262 4.902 4.640 0.001 0.000 0.238 328 D C 0.816 177.294 176.300 0.296 0.000 1.088 328 D CA -0.409 53.616 54.000 0.042 0.000 0.854 328 D CB 0.954 41.699 40.800 -0.092 0.000 1.076 328 D HN 0.327 nan 8.370 nan 0.000 0.533 329 R N 2.574 123.275 120.500 0.334 0.000 2.127 329 R HA 0.064 4.404 4.340 0.001 0.000 0.217 329 R C 1.889 178.302 176.300 0.187 0.000 1.074 329 R CA 0.119 56.415 56.100 0.326 0.000 0.991 329 R CB -0.150 30.390 30.300 0.400 0.000 0.895 329 R HN 0.441 nan 8.270 nan 0.000 0.450 330 R N 1.474 122.055 120.500 0.134 0.000 2.080 330 R HA -0.089 4.252 4.340 0.001 0.000 0.236 330 R C 0.730 177.051 176.300 0.035 0.000 1.137 330 R CA 1.830 57.969 56.100 0.065 0.000 0.943 330 R CB -0.200 30.119 30.300 0.032 0.000 0.846 330 R HN 0.283 nan 8.270 nan 0.000 0.431 331 N N 0.458 119.164 118.700 0.010 0.000 2.280 331 N HA 0.034 4.775 4.740 0.001 0.000 0.192 331 N C -0.580 174.938 175.510 0.014 0.000 1.109 331 N CA -0.103 52.934 53.050 -0.021 0.000 0.855 331 N CB 0.223 38.647 38.487 -0.105 0.000 0.974 331 N HN 0.155 nan 8.380 nan 0.000 0.482 332 N N 1.496 120.245 118.700 0.082 0.000 2.696 332 N HA -0.179 4.561 4.740 0.001 0.000 0.256 332 N C -0.905 174.658 175.510 0.088 0.000 1.031 332 N CA 0.933 54.043 53.050 0.100 0.000 0.730 332 N CB -0.752 37.754 38.487 0.031 0.000 0.894 332 N HN 0.606 nan 8.380 nan 0.000 0.544 333 R N -1.259 119.322 120.500 0.135 0.000 2.781 333 R HA 0.761 5.101 4.340 0.001 0.000 0.269 333 R C -0.984 175.343 176.300 0.045 0.000 1.025 333 R CA -0.898 55.242 56.100 0.067 0.000 0.914 333 R CB 1.319 31.608 30.300 -0.018 0.000 1.236 333 R HN 0.024 nan 8.270 nan 0.000 0.465 334 I N 0.321 120.816 120.570 -0.125 0.000 2.509 334 I HA 0.525 4.696 4.170 0.001 0.000 0.293 334 I C -0.184 175.620 176.117 -0.523 0.000 1.020 334 I CA -0.887 60.137 61.300 -0.459 0.000 1.088 334 I CB 2.475 40.084 38.000 -0.653 0.000 1.267 334 I HN 0.867 nan 8.210 nan 0.000 0.430 335 G N 4.797 113.231 108.800 -0.611 0.000 2.452 335 G HA2 0.741 4.702 3.960 0.001 0.000 0.324 335 G HA3 0.741 4.702 3.960 0.001 0.000 0.324 335 G C -1.434 173.188 174.900 -0.463 0.000 1.214 335 G CA -0.249 44.466 45.100 -0.642 0.000 0.947 335 G HN 0.267 nan 8.290 nan 0.000 0.478 336 F N 0.493 120.479 119.950 0.060 0.000 2.532 336 F HA 0.779 5.306 4.527 0.001 0.000 0.321 336 F C 0.460 176.288 175.800 0.047 0.000 1.089 336 F CA -0.958 57.131 58.000 0.147 0.000 0.926 336 F CB 2.616 41.694 39.000 0.131 0.000 1.168 336 F HN 0.679 nan 8.300 nan 0.000 0.459 337 A N 2.850 125.711 122.820 0.068 0.000 2.475 337 A HA 0.716 5.037 4.320 0.001 0.000 0.301 337 A C -1.178 176.487 177.584 0.135 0.000 1.059 337 A CA -0.816 51.084 52.037 -0.228 0.000 0.710 337 A CB 1.283 19.592 19.000 -1.152 0.000 1.288 337 A HN 0.758 nan 8.150 nan 0.000 0.408 338 L N 2.117 123.421 121.223 0.134 0.000 2.534 338 L HA 0.234 4.574 4.340 0.001 0.000 0.271 338 L C 1.154 178.083 176.870 0.097 0.000 1.178 338 L CA -0.093 54.811 54.840 0.106 0.000 0.907 338 L CB 0.419 42.496 42.059 0.030 0.000 1.164 338 L HN 0.909 nan 8.230 nan 0.000 0.482 339 A N 6.470 129.354 122.820 0.107 0.000 2.406 339 A HA 0.509 4.830 4.320 0.001 0.000 0.243 339 A C 0.287 177.953 177.584 0.135 0.000 1.082 339 A CA -0.116 52.059 52.037 0.230 0.000 0.786 339 A CB 0.487 19.661 19.000 0.291 0.000 1.029 339 A HN 0.944 nan 8.150 nan 0.000 0.495 340 R N 0.000 120.601 120.500 0.168 0.000 2.786 340 R HA 0.000 4.340 4.340 0.001 0.000 0.208 340 R CA 0.000 56.159 56.100 0.098 0.000 0.921 340 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535