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 1elu_1_A DATA FIRST_RESID 13 DATA SEQUENCE QFPGLANKTY FNFGGQGILP TVALEAITAM YGYLQENGPF SIAANQHIQQ DATA SEQUENCE LIAQLRQALA ETFNVDPNTI TITDNVTTGC DIVLWGLDWH QGDEILLTDC DATA SEQUENCE EHPGIIAIVQ AIAARFGITY RFFPVAATLN QGDAAAVLAN HLGPKTRLVI DATA SEQUENCE LSHLLWNTGQ VLPLAEIMAV CRRHQGNYPV RVLVDGAQSA GSLPLDFSRL DATA SEQUENCE EVDYYAFTGH KWFAGPAGVG GLYIHGDCLG EINPTYVGWR SITYGAKGEP DATA SEQUENCE TGWAEGGKRF EVATSAYPQY AGLLAALQLH QRQGTAEERY QAICQRSEFL DATA SEQUENCE WRGLNQLPHV HCLATSAPQA GLVSFTVDSP LGHRAIVQKL EEQRIYLRTI DATA SEQUENCE ADPDCIRACC HYITDEEEIN HLLARLADFG P 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.742 176.000 -0.430 0.000 1.003 13 Q CA 0.000 55.672 55.803 -0.219 0.000 1.022 13 Q CB 0.000 28.576 28.738 -0.271 0.000 1.108 14 F N 3.495 123.426 119.950 -0.032 0.000 2.550 14 F HA 0.358 4.883 4.527 -0.002 0.000 0.348 14 F C -1.470 174.303 175.800 -0.045 0.000 1.219 14 F CA -1.608 56.367 58.000 -0.041 0.000 1.203 14 F CB 1.264 40.236 39.000 -0.046 0.000 1.436 14 F HN -0.150 nan 8.300 nan 0.000 0.541 15 P HA -0.185 nan 4.420 nan 0.000 0.216 15 P C 1.798 179.104 177.300 0.010 0.000 1.150 15 P CA 1.536 64.650 63.100 0.024 0.000 0.843 15 P CB 0.198 31.892 31.700 -0.009 0.000 0.787 16 G N 0.005 108.801 108.800 -0.006 0.000 2.470 16 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.220 16 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.220 16 G C 1.633 176.474 174.900 -0.098 0.000 1.121 16 G CA 0.304 45.354 45.100 -0.084 0.000 0.766 16 G HN 0.256 nan 8.290 nan 0.000 0.553 17 L N 0.381 121.586 121.223 -0.030 0.000 2.093 17 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 17 L C 3.361 180.235 176.870 0.006 0.000 1.085 17 L CA 0.712 55.541 54.840 -0.018 0.000 0.755 17 L CB -0.436 41.636 42.059 0.022 0.000 0.904 17 L HN 0.275 nan 8.230 nan 0.000 0.435 18 A N 0.429 123.256 122.820 0.012 0.000 1.859 18 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 18 A C 1.711 179.308 177.584 0.021 0.000 1.209 18 A CA 2.123 54.169 52.037 0.016 0.000 0.639 18 A CB -0.669 18.340 19.000 0.014 0.000 0.835 18 A HN 0.518 nan 8.150 nan 0.000 0.450 19 N N 0.356 119.070 118.700 0.024 0.000 2.378 19 N HA 0.132 4.871 4.740 -0.002 0.000 0.243 19 N C -0.511 175.049 175.510 0.083 0.000 1.137 19 N CA 0.256 53.330 53.050 0.040 0.000 0.862 19 N CB 0.115 38.622 38.487 0.034 0.000 1.116 19 N HN 0.757 nan 8.380 nan 0.000 0.499 20 K N -1.772 118.691 120.400 0.105 0.000 2.533 20 K HA 0.396 4.715 4.320 -0.002 0.000 0.284 20 K C -1.227 175.501 176.600 0.213 0.000 1.025 20 K CA -0.768 55.649 56.287 0.217 0.000 0.900 20 K CB 1.069 33.742 32.500 0.288 0.000 1.519 20 K HN -0.319 nan 8.250 nan 0.000 0.432 21 T N 1.569 116.321 114.554 0.331 0.000 3.060 21 T HA 0.208 4.556 4.350 -0.002 0.000 0.367 21 T C -1.767 173.144 174.700 0.352 0.000 1.229 21 T CA -0.397 61.883 62.100 0.300 0.000 1.104 21 T CB -0.409 68.715 68.868 0.426 0.000 1.083 21 T HN 0.444 nan 8.240 nan 0.000 0.524 22 Y N 2.056 122.332 120.300 -0.040 0.000 2.326 22 Y HA 0.471 5.019 4.550 -0.002 0.000 0.337 22 Y C -0.341 175.303 175.900 -0.427 0.000 1.023 22 Y CA -0.907 57.102 58.100 -0.152 0.000 1.143 22 Y CB 0.539 38.780 38.460 -0.365 0.000 1.183 22 Y HN 0.611 nan 8.280 nan 0.000 0.485 23 F N 3.566 123.297 119.950 -0.365 0.000 2.815 23 F HA 0.277 4.803 4.527 -0.002 0.000 0.335 23 F C 0.383 175.897 175.800 -0.477 0.000 1.179 23 F CA -0.316 57.572 58.000 -0.187 0.000 1.204 23 F CB 0.312 39.338 39.000 0.043 0.000 1.050 23 F HN 0.466 nan 8.300 nan 0.000 0.510 24 N N -0.193 117.776 118.700 -1.217 0.000 2.389 24 N HA 0.162 4.901 4.740 -0.002 0.000 0.260 24 N C 1.123 176.253 175.510 -0.633 0.000 1.191 24 N CA 0.039 52.578 53.050 -0.853 0.000 0.885 24 N CB -0.186 37.826 38.487 -0.791 0.000 1.162 24 N HN 0.161 nan 8.380 nan 0.000 0.512 25 F N 0.285 120.013 119.950 -0.371 0.000 2.202 25 F HA -0.058 4.468 4.527 -0.002 0.000 0.301 25 F C 2.471 177.863 175.800 -0.679 0.000 1.082 25 F CA 1.128 58.848 58.000 -0.466 0.000 1.313 25 F CB -0.504 37.957 39.000 -0.898 0.000 1.024 25 F HN 0.182 nan 8.300 nan 0.000 0.495 26 G N -0.443 108.124 108.800 -0.389 0.000 2.471 26 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.219 26 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.219 26 G C 1.904 176.791 174.900 -0.022 0.000 1.125 26 G CA 0.785 45.812 45.100 -0.122 0.000 0.775 26 G HN 0.512 nan 8.290 nan 0.000 0.548 27 G N -1.009 107.772 108.800 -0.031 0.000 2.439 27 G HA2 0.284 4.242 3.960 -0.002 0.000 0.212 27 G HA3 0.284 4.242 3.960 -0.002 0.000 0.212 27 G C 0.565 175.493 174.900 0.047 0.000 1.199 27 G CA 0.599 45.728 45.100 0.050 0.000 0.807 27 G HN 0.525 nan 8.290 nan 0.000 0.537 28 Q N -1.012 118.815 119.800 0.044 0.000 2.352 28 Q HA 0.492 4.830 4.340 -0.002 0.000 0.270 28 Q C -0.607 175.445 176.000 0.088 0.000 1.006 28 Q CA -0.598 55.271 55.803 0.109 0.000 0.880 28 Q CB 1.515 30.387 28.738 0.224 0.000 1.392 28 Q HN 0.344 nan 8.270 nan 0.000 0.401 29 G N 2.756 111.619 108.800 0.105 0.000 2.539 29 G HA2 0.413 4.371 3.960 -0.002 0.000 0.258 29 G HA3 0.413 4.371 3.960 -0.002 0.000 0.258 29 G C -0.132 174.823 174.900 0.092 0.000 1.202 29 G CA -0.603 44.605 45.100 0.180 0.000 0.851 29 G HN 0.649 nan 8.290 nan 0.000 0.556 30 I N 0.563 121.155 120.570 0.037 0.000 2.533 30 I HA 0.007 4.176 4.170 -0.002 0.000 0.284 30 I C 0.293 176.544 176.117 0.223 0.000 1.109 30 I CA -0.342 60.935 61.300 -0.038 0.000 1.412 30 I CB 1.082 39.030 38.000 -0.086 0.000 1.396 30 I HN 0.201 nan 8.210 nan 0.000 0.543 31 L N 10.837 132.134 121.223 0.124 0.000 2.361 31 L HA 0.346 4.684 4.340 -0.002 0.000 0.278 31 L C -2.032 174.871 176.870 0.054 0.000 1.113 31 L CA -1.205 53.711 54.840 0.125 0.000 0.849 31 L CB 0.204 42.300 42.059 0.062 0.000 1.155 31 L HN 0.348 nan 8.230 nan 0.000 0.452 32 P HA 0.131 nan 4.420 nan 0.000 0.276 32 P C 0.285 177.431 177.300 -0.256 0.000 1.244 32 P CA -0.323 62.491 63.100 -0.477 0.000 0.801 32 P CB 0.731 31.875 31.700 -0.926 0.000 1.006 33 T N 1.033 115.434 114.554 -0.256 0.000 2.699 33 T HA -0.134 4.214 4.350 -0.002 0.000 0.268 33 T C 1.688 176.319 174.700 -0.116 0.000 1.036 33 T CA 2.332 64.347 62.100 -0.141 0.000 1.147 33 T CB -0.919 67.877 68.868 -0.119 0.000 0.862 33 T HN 0.427 nan 8.240 nan 0.000 0.446 34 V N 0.871 120.693 119.914 -0.152 0.000 2.469 34 V HA -0.081 4.038 4.120 -0.002 0.000 0.251 34 V C 2.628 178.681 176.094 -0.068 0.000 1.064 34 V CA 1.487 63.725 62.300 -0.103 0.000 1.066 34 V CB -1.593 30.157 31.823 -0.121 0.000 0.667 34 V HN 0.460 nan 8.190 nan 0.000 0.461 35 A N 0.596 123.371 122.820 -0.076 0.000 1.872 35 A HA -0.041 4.278 4.320 -0.002 0.000 0.214 35 A C 2.146 179.735 177.584 0.008 0.000 1.187 35 A CA 1.894 53.919 52.037 -0.020 0.000 0.614 35 A CB -0.668 18.332 19.000 0.001 0.000 0.826 35 A HN 0.536 nan 8.150 nan 0.000 0.442 36 L N 0.311 121.533 121.223 -0.002 0.000 2.046 36 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 36 L C 2.189 179.080 176.870 0.034 0.000 1.077 36 L CA 2.287 57.141 54.840 0.024 0.000 0.747 36 L CB -0.666 41.399 42.059 0.011 0.000 0.896 36 L HN 0.528 nan 8.230 nan 0.000 0.432 37 E N -0.621 119.586 120.200 0.011 0.000 2.085 37 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 37 E C 2.161 178.784 176.600 0.038 0.000 0.994 37 E CA 1.181 57.593 56.400 0.021 0.000 0.801 37 E CB -0.312 29.388 29.700 0.000 0.000 0.743 37 E HN 0.647 nan 8.360 nan 0.000 0.453 38 A N 1.058 123.895 122.820 0.028 0.000 1.930 38 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 38 A C 2.158 179.771 177.584 0.049 0.000 1.175 38 A CA 0.995 53.053 52.037 0.035 0.000 0.627 38 A CB -0.515 18.497 19.000 0.020 0.000 0.815 38 A HN 0.124 nan 8.150 nan 0.000 0.443 39 I N -0.516 120.090 120.570 0.059 0.000 2.142 39 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 39 I C 2.631 178.831 176.117 0.138 0.000 1.078 39 I CA 1.852 63.194 61.300 0.070 0.000 1.343 39 I CB -0.674 37.397 38.000 0.117 0.000 1.046 39 I HN 0.246 nan 8.210 nan 0.000 0.405 40 T N 0.760 115.419 114.554 0.176 0.000 2.720 40 T HA -0.188 4.160 4.350 -0.002 0.000 0.268 40 T C 1.997 176.809 174.700 0.187 0.000 1.037 40 T CA 1.489 63.721 62.100 0.220 0.000 1.144 40 T CB -0.364 68.581 68.868 0.127 0.000 0.864 40 T HN 0.488 nan 8.240 nan 0.000 0.444 41 A N 1.286 124.181 122.820 0.125 0.000 1.972 41 A HA -0.021 4.298 4.320 -0.002 0.000 0.219 41 A C 2.287 179.960 177.584 0.148 0.000 1.169 41 A CA 1.178 53.287 52.037 0.121 0.000 0.635 41 A CB -0.522 18.536 19.000 0.097 0.000 0.810 41 A HN 0.282 nan 8.150 nan 0.000 0.446 42 M N -1.688 117.975 119.600 0.106 0.000 2.132 42 M HA -0.067 4.412 4.480 -0.002 0.000 0.263 42 M C 1.972 178.319 176.300 0.077 0.000 1.065 42 M CA 1.314 56.660 55.300 0.077 0.000 1.122 42 M CB -1.174 31.402 32.600 -0.039 0.000 1.365 42 M HN 0.604 nan 8.290 nan 0.000 0.411 43 Y N -0.289 120.081 120.300 0.116 0.000 2.181 43 Y HA -0.165 4.383 4.550 -0.002 0.000 0.288 43 Y C 2.473 178.427 175.900 0.090 0.000 1.146 43 Y CA 1.345 59.504 58.100 0.097 0.000 1.164 43 Y CB -0.853 37.647 38.460 0.065 0.000 0.982 43 Y HN 0.334 nan 8.280 nan 0.000 0.515 44 G N -1.149 107.796 108.800 0.242 0.000 2.418 44 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.217 44 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.217 44 G C 1.458 176.415 174.900 0.095 0.000 1.158 44 G CA 0.996 46.180 45.100 0.140 0.000 0.771 44 G HN 0.461 nan 8.290 nan 0.000 0.545 45 Y N 1.132 121.434 120.300 0.003 0.000 2.145 45 Y HA -0.052 4.496 4.550 -0.002 0.000 0.286 45 Y C 2.613 178.475 175.900 -0.063 0.000 1.145 45 Y CA 1.399 59.448 58.100 -0.085 0.000 1.148 45 Y CB -0.246 38.097 38.460 -0.194 0.000 0.981 45 Y HN 0.109 nan 8.280 nan 0.000 0.507 46 L N 0.015 121.384 121.223 0.243 0.000 2.046 46 L HA -0.264 4.075 4.340 -0.002 0.000 0.208 46 L C 2.656 179.574 176.870 0.079 0.000 1.077 46 L CA 1.963 56.912 54.840 0.182 0.000 0.747 46 L CB -0.676 41.502 42.059 0.199 0.000 0.896 46 L HN 0.330 nan 8.230 nan 0.000 0.432 47 Q N -0.095 119.752 119.800 0.077 0.000 2.079 47 Q HA -0.242 4.096 4.340 -0.002 0.000 0.200 47 Q C 2.205 178.189 176.000 -0.027 0.000 0.974 47 Q CA 1.396 57.224 55.803 0.041 0.000 0.840 47 Q CB 0.038 28.808 28.738 0.052 0.000 0.898 47 Q HN 0.319 nan 8.270 nan 0.000 0.430 48 E N 0.468 120.613 120.200 -0.090 0.000 2.072 48 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 48 E C 0.965 177.445 176.600 -0.199 0.000 0.982 48 E CA 0.992 57.300 56.400 -0.154 0.000 0.803 48 E CB 0.101 29.670 29.700 -0.218 0.000 0.755 48 E HN 0.458 nan 8.360 nan 0.000 0.453 49 N N -0.831 117.696 118.700 -0.288 0.000 2.205 49 N HA 0.109 4.848 4.740 -0.002 0.000 0.201 49 N C 0.697 176.144 175.510 -0.104 0.000 1.128 49 N CA 0.596 53.488 53.050 -0.264 0.000 0.867 49 N CB 1.806 39.969 38.487 -0.539 0.000 0.996 49 N HN 0.131 nan 8.380 nan 0.000 0.503 50 G N 1.407 110.184 108.800 -0.038 0.000 3.535 50 G HA2 0.108 4.067 3.960 -0.002 0.000 0.169 50 G HA3 0.108 4.067 3.960 -0.002 0.000 0.169 50 G C -1.798 173.142 174.900 0.066 0.000 1.241 50 G CA -0.035 45.084 45.100 0.032 0.000 1.334 50 G HN -0.065 nan 8.290 nan 0.000 0.717 51 P HA 0.120 nan 4.420 nan 0.000 0.223 51 P C -0.269 177.129 177.300 0.163 0.000 1.151 51 P CA 0.621 63.807 63.100 0.144 0.000 0.787 51 P CB 0.277 32.078 31.700 0.170 0.000 0.788 52 F N 1.695 121.667 119.950 0.037 0.000 2.403 52 F HA 0.445 4.970 4.527 -0.003 0.000 0.355 52 F C -0.146 175.653 175.800 -0.000 0.000 1.119 52 F CA -0.075 57.935 58.000 0.016 0.000 1.007 52 F CB 1.210 40.209 39.000 -0.001 0.000 1.194 52 F HN -0.078 nan 8.300 nan 0.000 0.443 53 S N 4.307 119.846 115.700 -0.268 0.000 2.643 53 S HA 0.381 4.849 4.470 -0.002 0.000 0.266 53 S C 0.383 174.853 174.600 -0.217 0.000 1.130 53 S CA -0.921 57.206 58.200 -0.122 0.000 0.817 53 S CB 0.634 63.817 63.200 -0.028 0.000 1.107 53 S HN 0.519 nan 8.310 nan 0.000 0.471 54 I N 1.145 121.646 120.570 -0.115 0.000 2.179 54 I HA -0.102 4.067 4.170 -0.002 0.000 0.242 54 I C 2.930 179.004 176.117 -0.072 0.000 1.088 54 I CA 1.837 63.074 61.300 -0.104 0.000 1.357 54 I CB -0.806 37.161 38.000 -0.054 0.000 1.051 54 I HN 0.849 nan 8.210 nan 0.000 0.409 55 A N 0.736 123.539 122.820 -0.028 0.000 1.877 55 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 55 A C 2.536 180.181 177.584 0.102 0.000 1.186 55 A CA 1.971 54.032 52.037 0.039 0.000 0.620 55 A CB -0.926 18.095 19.000 0.035 0.000 0.822 55 A HN 0.429 nan 8.150 nan 0.000 0.443 56 A N 0.047 122.908 122.820 0.070 0.000 1.898 56 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 56 A C 1.941 179.509 177.584 -0.027 0.000 1.181 56 A CA 1.698 53.809 52.037 0.125 0.000 0.620 56 A CB -0.624 18.418 19.000 0.070 0.000 0.819 56 A HN 0.538 nan 8.150 nan 0.000 0.442 57 N N -0.323 118.273 118.700 -0.173 0.000 2.166 57 N HA -0.193 4.545 4.740 -0.002 0.000 0.186 57 N C 1.922 177.345 175.510 -0.145 0.000 1.019 57 N CA 1.599 54.505 53.050 -0.241 0.000 0.856 57 N CB -0.430 37.831 38.487 -0.378 0.000 0.993 57 N HN 0.807 nan 8.380 nan 0.000 0.426 58 Q N 0.022 119.772 119.800 -0.084 0.000 2.079 58 Q HA -0.194 4.144 4.340 -0.002 0.000 0.200 58 Q C 1.901 177.872 176.000 -0.049 0.000 0.974 58 Q CA 1.395 57.168 55.803 -0.051 0.000 0.840 58 Q CB -0.167 28.561 28.738 -0.016 0.000 0.898 58 Q HN 0.449 nan 8.270 nan 0.000 0.430 59 H N 0.143 119.123 119.070 -0.150 0.000 2.387 59 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 59 H C 1.784 176.952 175.328 -0.267 0.000 1.099 59 H CA 2.120 58.007 56.048 -0.269 0.000 1.315 59 H CB -0.065 29.373 29.762 -0.540 0.000 1.380 59 H HN 0.309 nan 8.280 nan 0.000 0.513 60 I N 0.024 120.472 120.570 -0.203 0.000 2.202 60 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 60 I C 2.405 178.370 176.117 -0.253 0.000 1.091 60 I CA 1.377 62.478 61.300 -0.332 0.000 1.368 60 I CB -0.308 37.358 38.000 -0.556 0.000 1.058 60 I HN 0.390 nan 8.210 nan 0.000 0.410 61 Q N 0.286 119.982 119.800 -0.174 0.000 2.084 61 Q HA -0.269 4.070 4.340 -0.002 0.000 0.202 61 Q C 2.261 178.208 176.000 -0.088 0.000 0.978 61 Q CA 1.518 57.268 55.803 -0.088 0.000 0.844 61 Q CB -0.160 28.549 28.738 -0.049 0.000 0.898 61 Q HN 0.577 nan 8.270 nan 0.000 0.426 62 Q N 0.142 119.861 119.800 -0.134 0.000 2.084 62 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 62 Q C 2.163 178.069 176.000 -0.157 0.000 0.978 62 Q CA 1.009 56.729 55.803 -0.139 0.000 0.844 62 Q CB -0.190 28.445 28.738 -0.172 0.000 0.898 62 Q HN 0.268 nan 8.270 nan 0.000 0.426 63 L N 0.857 121.945 121.223 -0.225 0.000 2.017 63 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 63 L C 1.985 178.841 176.870 -0.023 0.000 1.073 63 L CA 1.625 56.367 54.840 -0.162 0.000 0.745 63 L CB -0.395 41.549 42.059 -0.191 0.000 0.894 63 L HN 0.183 nan 8.230 nan 0.000 0.432 64 I N -0.222 120.365 120.570 0.028 0.000 2.163 64 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 64 I C 2.604 178.732 176.117 0.019 0.000 1.085 64 I CA 1.269 62.628 61.300 0.098 0.000 1.347 64 I CB -0.709 37.377 38.000 0.144 0.000 1.044 64 I HN 0.397 nan 8.210 nan 0.000 0.408 65 A N 0.065 122.882 122.820 -0.004 0.000 1.933 65 A HA -0.258 4.060 4.320 -0.002 0.000 0.218 65 A C 2.253 179.823 177.584 -0.022 0.000 1.175 65 A CA 1.584 53.615 52.037 -0.010 0.000 0.628 65 A CB -0.579 18.411 19.000 -0.016 0.000 0.814 65 A HN 0.473 nan 8.150 nan 0.000 0.444 66 Q N -1.263 118.514 119.800 -0.039 0.000 2.079 66 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 66 Q C 2.093 178.067 176.000 -0.044 0.000 0.974 66 Q CA 1.447 57.222 55.803 -0.046 0.000 0.840 66 Q CB -0.278 28.422 28.738 -0.064 0.000 0.898 66 Q HN 0.606 nan 8.270 nan 0.000 0.430 67 L N 0.765 121.964 121.223 -0.040 0.000 2.093 67 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 67 L C 2.287 179.130 176.870 -0.045 0.000 1.085 67 L CA 1.666 56.472 54.840 -0.056 0.000 0.755 67 L CB -0.312 41.697 42.059 -0.084 0.000 0.904 67 L HN 0.031 nan 8.230 nan 0.000 0.435 68 R N -0.996 119.489 120.500 -0.024 0.000 2.096 68 R HA -0.221 4.118 4.340 -0.002 0.000 0.235 68 R C 2.338 178.650 176.300 0.020 0.000 1.127 68 R CA 1.643 57.753 56.100 0.016 0.000 0.968 68 R CB -0.178 30.137 30.300 0.025 0.000 0.861 68 R HN 0.474 nan 8.270 nan 0.000 0.440 69 Q N 0.308 120.105 119.800 -0.005 0.000 2.079 69 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 69 Q C 1.768 177.743 176.000 -0.042 0.000 0.974 69 Q CA 2.059 57.854 55.803 -0.013 0.000 0.840 69 Q CB -0.267 28.459 28.738 -0.021 0.000 0.898 69 Q HN 0.393 nan 8.270 nan 0.000 0.430 70 A N 0.134 122.915 122.820 -0.065 0.000 1.902 70 A HA -0.130 4.188 4.320 -0.002 0.000 0.217 70 A C 1.890 179.370 177.584 -0.173 0.000 1.181 70 A CA 1.419 53.389 52.037 -0.112 0.000 0.623 70 A CB -0.672 18.259 19.000 -0.115 0.000 0.818 70 A HN 0.429 nan 8.150 nan 0.000 0.443 71 L N -0.488 120.657 121.223 -0.130 0.000 2.027 71 L HA -0.098 4.241 4.340 -0.002 0.000 0.206 71 L C 3.015 179.835 176.870 -0.084 0.000 1.074 71 L CA 1.885 56.636 54.840 -0.149 0.000 0.745 71 L CB -1.609 40.514 42.059 0.107 0.000 0.898 71 L HN 0.427 nan 8.230 nan 0.000 0.433 72 A N -0.521 122.318 122.820 0.031 0.000 1.892 72 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 72 A C 2.197 179.759 177.584 -0.036 0.000 1.188 72 A CA 1.912 53.993 52.037 0.074 0.000 0.631 72 A CB -0.564 18.480 19.000 0.072 0.000 0.822 72 A HN 0.529 nan 8.150 nan 0.000 0.447 73 E N -1.072 119.070 120.200 -0.097 0.000 2.150 73 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 73 E C 2.006 178.464 176.600 -0.237 0.000 0.985 73 E CA 1.373 57.694 56.400 -0.132 0.000 0.814 73 E CB -0.303 29.329 29.700 -0.113 0.000 0.752 73 E HN 0.605 nan 8.360 nan 0.000 0.466 74 T N 0.360 114.678 114.554 -0.393 0.000 2.788 74 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 74 T C 1.100 175.341 174.700 -0.766 0.000 1.044 74 T CA 1.087 62.805 62.100 -0.636 0.000 1.139 74 T CB -0.162 68.108 68.868 -0.997 0.000 0.867 74 T HN 0.161 nan 8.240 nan 0.000 0.454 75 F N 0.817 120.530 119.950 -0.396 0.000 2.664 75 F HA 0.355 4.881 4.527 -0.002 0.000 0.303 75 F C 1.046 176.562 175.800 -0.473 0.000 1.092 75 F CA -0.563 57.037 58.000 -0.667 0.000 1.305 75 F CB -0.400 37.988 39.000 -1.019 0.000 1.054 75 F HN 0.115 nan 8.300 nan 0.000 0.565 76 N N 1.632 120.241 118.700 -0.152 0.000 2.727 76 N HA -0.175 4.564 4.740 -0.002 0.000 0.251 76 N C -0.854 174.651 175.510 -0.007 0.000 1.040 76 N CA 0.168 53.170 53.050 -0.079 0.000 0.712 76 N CB -0.629 37.808 38.487 -0.083 0.000 0.912 76 N HN 0.208 nan 8.380 nan 0.000 0.545 77 V N -3.050 116.891 119.914 0.044 0.000 3.156 77 V HA 0.581 4.700 4.120 -0.002 0.000 0.311 77 V C -0.002 176.158 176.094 0.111 0.000 1.208 77 V CA -0.994 61.384 62.300 0.129 0.000 1.063 77 V CB 1.699 33.703 31.823 0.301 0.000 1.098 77 V HN 0.109 nan 8.190 nan 0.000 0.452 78 D N 0.483 120.955 120.400 0.120 0.000 2.302 78 D HA 0.371 5.010 4.640 -0.002 0.000 0.248 78 D C -1.908 174.450 176.300 0.096 0.000 1.094 78 D CA -1.574 52.472 54.000 0.077 0.000 0.897 78 D CB 2.295 43.123 40.800 0.048 0.000 1.200 78 D HN 0.333 nan 8.370 nan 0.000 0.429 79 P HA -0.094 nan 4.420 nan 0.000 0.218 79 P C 0.610 177.954 177.300 0.073 0.000 1.146 79 P CA 1.151 64.296 63.100 0.075 0.000 0.813 79 P CB 0.167 31.893 31.700 0.045 0.000 0.778 80 N N -1.478 117.252 118.700 0.050 0.000 2.443 80 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 80 N C 1.278 176.804 175.510 0.027 0.000 1.037 80 N CA 1.342 54.410 53.050 0.031 0.000 0.896 80 N CB -0.299 38.196 38.487 0.012 0.000 0.959 80 N HN 0.290 nan 8.380 nan 0.000 0.442 81 T N -1.760 112.817 114.554 0.038 0.000 3.129 81 T HA 0.163 4.511 4.350 -0.002 0.000 0.251 81 T C 0.462 175.201 174.700 0.066 0.000 1.117 81 T CA 0.064 62.146 62.100 -0.030 0.000 1.034 81 T CB 0.082 68.894 68.868 -0.092 0.000 0.968 81 T HN -0.075 nan 8.240 nan 0.000 0.526 82 I N 2.402 123.062 120.570 0.151 0.000 2.354 82 I HA 0.375 4.544 4.170 -0.002 0.000 0.292 82 I C -0.166 176.048 176.117 0.160 0.000 0.989 82 I CA -0.465 60.969 61.300 0.222 0.000 1.188 82 I CB 1.229 39.386 38.000 0.262 0.000 1.342 82 I HN 0.070 nan 8.210 nan 0.000 0.457 83 T N 7.162 121.810 114.554 0.156 0.000 2.797 83 T HA 0.605 4.954 4.350 -0.002 0.000 0.279 83 T C 0.214 174.945 174.700 0.051 0.000 0.991 83 T CA -0.349 61.819 62.100 0.114 0.000 0.979 83 T CB 1.530 70.490 68.868 0.154 0.000 0.943 83 T HN 0.240 nan 8.240 nan 0.000 0.444 84 I N 3.534 124.115 120.570 0.018 0.000 2.396 84 I HA 0.411 4.580 4.170 -0.002 0.000 0.292 84 I C 1.093 177.191 176.117 -0.031 0.000 0.999 84 I CA -0.242 61.025 61.300 -0.055 0.000 1.310 84 I CB 1.353 39.244 38.000 -0.181 0.000 1.404 84 I HN 0.751 nan 8.210 nan 0.000 0.496 85 T N -0.159 114.365 114.554 -0.051 0.000 2.645 85 T HA 0.371 4.720 4.350 -0.002 0.000 0.273 85 T C 0.099 174.816 174.700 0.028 0.000 0.960 85 T CA -0.647 61.444 62.100 -0.015 0.000 1.051 85 T CB 1.583 70.409 68.868 -0.069 0.000 1.366 85 T HN 0.405 nan 8.240 nan 0.000 0.536 86 D N 0.437 120.858 120.400 0.035 0.000 2.392 86 D HA 0.235 4.873 4.640 -0.002 0.000 0.206 86 D C 0.196 176.525 176.300 0.049 0.000 1.046 86 D CA 0.428 54.463 54.000 0.059 0.000 0.865 86 D CB 0.057 40.883 40.800 0.042 0.000 0.969 86 D HN 0.716 nan 8.370 nan 0.000 0.509 87 N N -2.407 116.313 118.700 0.032 0.000 3.373 87 N HA 0.045 4.784 4.740 -0.002 0.000 0.275 87 N C 0.244 175.768 175.510 0.023 0.000 1.489 87 N CA -0.650 52.444 53.050 0.072 0.000 0.872 87 N CB 0.883 39.396 38.487 0.043 0.000 1.555 87 N HN -0.299 nan 8.380 nan 0.000 0.500 88 V N -0.042 119.901 119.914 0.049 0.000 2.307 88 V HA -0.189 3.929 4.120 -0.002 0.000 0.245 88 V C 1.997 178.050 176.094 -0.068 0.000 1.045 88 V CA 2.512 64.801 62.300 -0.018 0.000 1.024 88 V CB -1.213 30.597 31.823 -0.021 0.000 0.651 88 V HN 0.855 nan 8.190 nan 0.000 0.449 89 T N -0.190 114.327 114.554 -0.062 0.000 2.665 89 T HA -0.252 4.096 4.350 -0.002 0.000 0.268 89 T C 1.950 176.604 174.700 -0.078 0.000 1.035 89 T CA 2.269 64.325 62.100 -0.074 0.000 1.151 89 T CB -0.513 68.322 68.868 -0.056 0.000 0.862 89 T HN 0.545 nan 8.240 nan 0.000 0.438 90 T N 1.084 115.595 114.554 -0.072 0.000 2.759 90 T HA -0.081 4.268 4.350 -0.002 0.000 0.269 90 T C 2.224 176.852 174.700 -0.120 0.000 1.042 90 T CA 1.345 63.392 62.100 -0.089 0.000 1.140 90 T CB -0.871 67.958 68.868 -0.066 0.000 0.864 90 T HN 0.557 nan 8.240 nan 0.000 0.455 91 G N 0.259 108.979 108.800 -0.134 0.000 2.418 91 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 91 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 91 G C 1.893 176.692 174.900 -0.169 0.000 1.158 91 G CA 1.077 46.078 45.100 -0.166 0.000 0.771 91 G HN 0.552 nan 8.290 nan 0.000 0.545 92 C N 0.404 119.619 119.300 -0.140 0.000 2.429 92 C HA -0.008 4.450 4.460 -0.002 0.000 0.277 92 C C 2.540 177.444 174.990 -0.143 0.000 1.262 92 C CA 0.672 59.603 59.018 -0.146 0.000 1.733 92 C CB -0.580 27.084 27.740 -0.126 0.000 2.010 92 C HN 0.455 nan 8.230 nan 0.000 0.483 93 D N 0.742 121.087 120.400 -0.091 0.000 2.117 93 D HA -0.085 4.554 4.640 -0.002 0.000 0.197 93 D C 1.956 178.262 176.300 0.009 0.000 0.987 93 D CA 1.217 55.231 54.000 0.023 0.000 0.829 93 D CB -0.258 40.542 40.800 -0.000 0.000 0.961 93 D HN 0.478 nan 8.370 nan 0.000 0.460 94 I N 0.637 121.117 120.570 -0.151 0.000 2.163 94 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 94 I C 2.509 178.411 176.117 -0.359 0.000 1.085 94 I CA 0.717 61.853 61.300 -0.273 0.000 1.347 94 I CB -0.115 37.636 38.000 -0.414 0.000 1.044 94 I HN -0.112 nan 8.210 nan 0.000 0.408 95 V N 0.857 120.536 119.914 -0.391 0.000 2.270 95 V HA -0.255 3.863 4.120 -0.002 0.000 0.245 95 V C 2.333 178.199 176.094 -0.380 0.000 1.043 95 V CA 1.672 63.666 62.300 -0.510 0.000 1.014 95 V CB -0.509 30.957 31.823 -0.595 0.000 0.645 95 V HN 0.346 nan 8.190 nan 0.000 0.447 96 L N -1.808 119.263 121.223 -0.253 0.000 2.083 96 L HA -0.185 4.153 4.340 -0.002 0.000 0.209 96 L C 2.331 179.122 176.870 -0.132 0.000 1.083 96 L CA 1.866 56.603 54.840 -0.170 0.000 0.752 96 L CB -0.498 41.379 42.059 -0.303 0.000 0.899 96 L HN 0.398 nan 8.230 nan 0.000 0.433 97 W N -0.560 120.718 121.300 -0.036 0.000 2.770 97 W HA 0.056 4.714 4.660 -0.002 0.000 0.256 97 W C 2.244 178.756 176.519 -0.012 0.000 1.291 97 W CA 0.594 57.971 57.345 0.054 0.000 1.396 97 W CB -0.169 29.297 29.460 0.009 0.000 1.114 97 W HN 0.053 nan 8.180 nan 0.000 0.637 98 G N -0.239 108.564 108.800 0.006 0.000 2.744 98 G HA2 0.081 4.040 3.960 -0.002 0.000 0.211 98 G HA3 0.081 4.040 3.960 -0.002 0.000 0.211 98 G C 0.445 175.174 174.900 -0.285 0.000 1.146 98 G CA -0.290 44.746 45.100 -0.108 0.000 0.787 98 G HN -0.052 nan 8.290 nan 0.000 0.534 99 L N 1.158 122.059 121.223 -0.536 0.000 2.416 99 L HA 0.162 4.500 4.340 -0.002 0.000 0.272 99 L C 0.168 176.421 176.870 -1.028 0.000 1.161 99 L CA -0.527 53.752 54.840 -0.936 0.000 0.845 99 L CB 1.140 42.253 42.059 -1.577 0.000 1.119 99 L HN -0.023 nan 8.230 nan 0.000 0.464 100 D N 3.182 123.122 120.400 -0.766 0.000 2.767 100 D HA 0.044 4.683 4.640 -0.002 0.000 0.231 100 D C -0.366 175.435 176.300 -0.831 0.000 1.105 100 D CA -0.266 53.400 54.000 -0.558 0.000 1.024 100 D CB -0.154 40.481 40.800 -0.275 0.000 1.123 100 D HN 0.131 nan 8.370 nan 0.000 0.470 101 W N 0.819 121.669 121.300 -0.750 0.000 2.274 101 W HA 0.176 4.835 4.660 -0.002 0.000 0.345 101 W C 0.835 177.036 176.519 -0.530 0.000 1.265 101 W CA 0.037 56.950 57.345 -0.721 0.000 1.293 101 W CB 0.313 29.266 29.460 -0.845 0.000 1.175 101 W HN 0.283 nan 8.180 nan 0.000 0.577 102 H N 0.126 119.354 119.070 0.264 0.000 2.768 102 H HA 0.185 4.740 4.556 -0.002 0.000 0.371 102 H C -0.457 175.005 175.328 0.224 0.000 1.151 102 H CA -1.307 54.883 56.048 0.238 0.000 1.165 102 H CB 1.338 31.235 29.762 0.225 0.000 1.722 102 H HN 0.311 nan 8.280 nan 0.000 0.543 103 Q N 0.826 120.815 119.800 0.314 0.000 2.283 103 Q HA 0.075 4.414 4.340 -0.002 0.000 0.301 103 Q C 0.805 176.913 176.000 0.181 0.000 1.063 103 Q CA 1.325 57.249 55.803 0.203 0.000 0.952 103 Q CB 0.522 29.351 28.738 0.153 0.000 1.166 103 Q HN 1.086 nan 8.270 nan 0.000 0.381 104 G N 2.730 111.606 108.800 0.127 0.000 2.199 104 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.254 104 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.254 104 G C -0.243 174.742 174.900 0.141 0.000 0.982 104 G CA 0.029 45.196 45.100 0.111 0.000 0.632 104 G HN 0.640 nan 8.290 nan 0.000 0.529 105 D N 0.885 121.395 120.400 0.183 0.000 2.399 105 D HA 0.465 5.104 4.640 -0.002 0.000 0.241 105 D C 0.536 176.887 176.300 0.085 0.000 1.133 105 D CA 0.469 54.595 54.000 0.210 0.000 0.890 105 D CB 1.004 41.952 40.800 0.246 0.000 1.201 105 D HN 0.602 nan 8.370 nan 0.000 0.432 106 E N 1.339 121.596 120.200 0.094 0.000 2.238 106 E HA 0.486 4.834 4.350 -0.002 0.000 0.267 106 E C -1.051 175.551 176.600 0.003 0.000 0.887 106 E CA -0.656 55.756 56.400 0.020 0.000 0.769 106 E CB 1.104 30.826 29.700 0.037 0.000 1.187 106 E HN 0.329 nan 8.360 nan 0.000 0.416 107 I N 4.973 125.508 120.570 -0.058 0.000 2.406 107 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 107 I C -0.555 175.549 176.117 -0.023 0.000 0.999 107 I CA -0.839 60.425 61.300 -0.060 0.000 1.124 107 I CB 1.351 39.239 38.000 -0.187 0.000 1.289 107 I HN 0.444 nan 8.210 nan 0.000 0.441 108 L N 7.086 128.319 121.223 0.017 0.000 2.307 108 L HA 0.573 4.912 4.340 -0.002 0.000 0.284 108 L C -1.048 175.940 176.870 0.197 0.000 1.023 108 L CA -0.805 54.095 54.840 0.099 0.000 0.810 108 L CB 1.440 43.525 42.059 0.044 0.000 1.231 108 L HN 0.358 nan 8.230 nan 0.000 0.423 109 L N 1.418 122.737 121.223 0.159 0.000 2.388 109 L HA 0.568 4.907 4.340 -0.002 0.000 0.264 109 L C 0.509 177.310 176.870 -0.115 0.000 0.998 109 L CA -0.528 54.348 54.840 0.061 0.000 0.817 109 L CB 1.799 43.827 42.059 -0.052 0.000 1.338 109 L HN 0.603 nan 8.230 nan 0.000 0.414 110 T N -2.939 111.347 114.554 -0.446 0.000 2.748 110 T HA 0.155 4.503 4.350 -0.002 0.000 0.304 110 T C 0.636 175.227 174.700 -0.181 0.000 1.041 110 T CA -0.001 61.613 62.100 -0.810 0.000 1.033 110 T CB 0.471 68.958 68.868 -0.634 0.000 0.995 110 T HN 0.777 nan 8.240 nan 0.000 0.536 111 D N -1.101 119.168 120.400 -0.219 0.000 2.325 111 D HA 0.068 4.706 4.640 -0.002 0.000 0.234 111 D C 0.588 176.825 176.300 -0.105 0.000 1.122 111 D CA -0.379 53.533 54.000 -0.147 0.000 0.850 111 D CB -1.018 39.686 40.800 -0.160 0.000 0.921 111 D HN 0.456 nan 8.370 nan 0.000 0.513 112 C N 0.941 120.217 119.300 -0.039 0.000 2.969 112 C HA 0.270 4.729 4.460 -0.002 0.000 0.260 112 C C 0.194 175.321 174.990 0.228 0.000 1.618 112 C CA -0.655 58.416 59.018 0.088 0.000 1.774 112 C CB -0.651 27.125 27.740 0.060 0.000 3.063 112 C HN 0.129 nan 8.230 nan 0.000 0.506 113 E N 0.624 120.903 120.200 0.132 0.000 2.283 113 E HA 0.224 4.573 4.350 -0.002 0.000 0.267 113 E C -0.015 176.602 176.600 0.028 0.000 1.045 113 E CA -0.139 56.316 56.400 0.092 0.000 0.884 113 E CB 0.414 30.150 29.700 0.060 0.000 1.106 113 E HN 0.485 nan 8.360 nan 0.000 0.408 114 H N 1.818 120.731 119.070 -0.263 0.000 2.815 114 H HA -0.005 4.549 4.556 -0.002 0.000 0.350 114 H C -1.399 173.816 175.328 -0.189 0.000 1.080 114 H CA -1.056 54.735 56.048 -0.429 0.000 1.433 114 H CB 0.811 30.217 29.762 -0.594 0.000 1.432 114 H HN 0.160 nan 8.280 nan 0.000 0.592 115 P HA -0.131 nan 4.420 nan 0.000 0.218 115 P C 1.476 178.758 177.300 -0.030 0.000 1.148 115 P CA 1.391 64.459 63.100 -0.054 0.000 0.822 115 P CB 0.107 31.782 31.700 -0.043 0.000 0.784 116 G N -0.331 108.458 108.800 -0.019 0.000 2.408 116 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G C 1.319 176.193 174.900 -0.042 0.000 1.150 116 G CA 0.450 45.540 45.100 -0.017 0.000 0.776 116 G HN 0.131 nan 8.290 nan 0.000 0.542 117 I N 1.128 121.667 120.570 -0.052 0.000 2.353 117 I HA 0.013 4.182 4.170 -0.002 0.000 0.248 117 I C 2.733 178.780 176.117 -0.116 0.000 1.119 117 I CA 0.237 61.486 61.300 -0.086 0.000 1.417 117 I CB -1.012 36.939 38.000 -0.082 0.000 1.078 117 I HN 0.169 nan 8.210 nan 0.000 0.421 118 I N 1.008 121.529 120.570 -0.083 0.000 2.286 118 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 118 I C 2.670 178.682 176.117 -0.175 0.000 1.115 118 I CA 1.294 62.523 61.300 -0.119 0.000 1.392 118 I CB -0.417 37.598 38.000 0.025 0.000 1.065 118 I HN 0.125 nan 8.210 nan 0.000 0.418 119 A N 1.157 123.918 122.820 -0.097 0.000 1.902 119 A HA -0.169 4.149 4.320 -0.002 0.000 0.217 119 A C 2.267 179.791 177.584 -0.100 0.000 1.181 119 A CA 1.464 53.456 52.037 -0.076 0.000 0.623 119 A CB -0.776 18.210 19.000 -0.023 0.000 0.818 119 A HN 0.396 nan 8.150 nan 0.000 0.443 120 I N -0.416 120.087 120.570 -0.111 0.000 2.226 120 I HA -0.219 3.949 4.170 -0.002 0.000 0.245 120 I C 2.292 178.230 176.117 -0.297 0.000 1.100 120 I CA 1.139 62.362 61.300 -0.129 0.000 1.374 120 I CB -0.495 37.422 38.000 -0.138 0.000 1.057 120 I HN 0.136 nan 8.210 nan 0.000 0.413 121 V N 0.649 120.343 119.914 -0.367 0.000 2.392 121 V HA -0.311 3.807 4.120 -0.002 0.000 0.249 121 V C 2.448 178.231 176.094 -0.519 0.000 1.059 121 V CA 1.915 63.902 62.300 -0.522 0.000 1.051 121 V CB -0.780 30.654 31.823 -0.648 0.000 0.658 121 V HN 0.509 nan 8.190 nan 0.000 0.455 122 Q N -0.364 119.180 119.800 -0.426 0.000 2.123 122 Q HA -0.080 4.259 4.340 -0.002 0.000 0.199 122 Q C 2.416 178.342 176.000 -0.124 0.000 0.966 122 Q CA 1.495 57.158 55.803 -0.233 0.000 0.845 122 Q CB -0.349 28.319 28.738 -0.117 0.000 0.907 122 Q HN 0.677 nan 8.270 nan 0.000 0.439 123 A N 1.072 123.820 122.820 -0.120 0.000 1.930 123 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 123 A C 1.997 179.495 177.584 -0.143 0.000 1.175 123 A CA 0.950 52.981 52.037 -0.010 0.000 0.627 123 A CB -0.329 18.777 19.000 0.177 0.000 0.815 123 A HN 0.208 nan 8.150 nan 0.000 0.443 124 I N 0.083 120.398 120.570 -0.425 0.000 2.202 124 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 124 I C 2.955 178.911 176.117 -0.267 0.000 1.091 124 I CA 1.395 62.375 61.300 -0.534 0.000 1.368 124 I CB -1.656 35.839 38.000 -0.842 0.000 1.058 124 I HN 0.355 nan 8.210 nan 0.000 0.410 125 A N 0.980 123.645 122.820 -0.259 0.000 1.908 125 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 125 A C 2.550 180.106 177.584 -0.046 0.000 1.181 125 A CA 2.166 54.128 52.037 -0.126 0.000 0.627 125 A CB -0.761 18.244 19.000 0.009 0.000 0.818 125 A HN 0.429 nan 8.150 nan 0.000 0.445 126 A N -0.954 121.846 122.820 -0.033 0.000 1.930 126 A HA -0.063 4.255 4.320 -0.002 0.000 0.217 126 A C 2.206 179.777 177.584 -0.021 0.000 1.175 126 A CA 1.891 53.925 52.037 -0.004 0.000 0.627 126 A CB -0.327 18.684 19.000 0.018 0.000 0.815 126 A HN 0.425 nan 8.150 nan 0.000 0.443 127 R N -1.566 118.904 120.500 -0.050 0.000 2.080 127 R HA 0.136 4.475 4.340 -0.002 0.000 0.222 127 R C 0.901 177.010 176.300 -0.318 0.000 1.107 127 R CA 1.398 57.392 56.100 -0.176 0.000 0.980 127 R CB -0.362 29.826 30.300 -0.186 0.000 0.879 127 R HN 0.506 nan 8.270 nan 0.000 0.439 128 F N -1.315 118.608 119.950 -0.044 0.000 2.678 128 F HA 0.353 4.879 4.527 -0.002 0.000 0.305 128 F C 1.229 177.023 175.800 -0.010 0.000 1.090 128 F CA 0.292 58.288 58.000 -0.005 0.000 1.272 128 F CB 0.887 39.875 39.000 -0.020 0.000 1.060 128 F HN 0.192 nan 8.300 nan 0.000 0.576 129 G N 2.043 110.901 108.800 0.097 0.000 2.198 129 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.257 129 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.257 129 G C 0.157 175.081 174.900 0.040 0.000 1.042 129 G CA 0.393 45.530 45.100 0.061 0.000 0.791 129 G HN 0.410 nan 8.290 nan 0.000 0.502 130 I N -1.575 118.976 120.570 -0.031 0.000 3.110 130 I HA 0.934 5.102 4.170 -0.002 0.000 0.314 130 I C 0.619 176.687 176.117 -0.082 0.000 1.020 130 I CA -0.380 60.861 61.300 -0.099 0.000 1.169 130 I CB 1.253 39.033 38.000 -0.368 0.000 1.437 130 I HN 0.369 nan 8.210 nan 0.000 0.595 131 T N 0.212 114.719 114.554 -0.079 0.000 2.924 131 T HA 0.766 5.115 4.350 -0.002 0.000 0.291 131 T C -0.975 173.693 174.700 -0.053 0.000 1.045 131 T CA -0.621 61.432 62.100 -0.078 0.000 1.015 131 T CB 1.471 70.287 68.868 -0.086 0.000 1.103 131 T HN 0.909 nan 8.240 nan 0.000 0.496 132 Y N -0.932 119.254 120.300 -0.190 0.000 2.504 132 Y HA 0.852 5.401 4.550 -0.002 0.000 0.344 132 Y C -0.843 174.903 175.900 -0.258 0.000 1.023 132 Y CA -1.400 56.547 58.100 -0.254 0.000 1.020 132 Y CB 1.682 39.932 38.460 -0.349 0.000 1.282 132 Y HN 0.808 nan 8.280 nan 0.000 0.454 133 R N 2.703 123.104 120.500 -0.164 0.000 2.686 133 R HA 0.568 4.906 4.340 -0.002 0.000 0.283 133 R C -1.786 174.450 176.300 -0.107 0.000 0.978 133 R CA -0.857 55.160 56.100 -0.138 0.000 0.897 133 R CB 2.152 32.459 30.300 0.013 0.000 1.192 133 R HN 0.674 nan 8.270 nan 0.000 0.457 134 F N 2.520 122.568 119.950 0.163 0.000 2.377 134 F HA 0.449 4.975 4.527 -0.002 0.000 0.328 134 F C 0.115 176.007 175.800 0.153 0.000 1.094 134 F CA -0.462 57.613 58.000 0.126 0.000 1.093 134 F CB 0.862 39.892 39.000 0.050 0.000 1.214 134 F HN 0.340 nan 8.300 nan 0.000 0.518 135 F N 1.047 121.024 119.950 0.044 0.000 2.540 135 F HA 0.635 5.161 4.527 -0.002 0.000 0.317 135 F C -3.116 172.612 175.800 -0.120 0.000 1.104 135 F CA -3.742 54.074 58.000 -0.307 0.000 0.913 135 F CB 0.922 39.490 39.000 -0.719 0.000 1.170 135 F HN 0.080 nan 8.300 nan 0.000 0.450 136 P HA 0.111 nan 4.420 nan 0.000 0.276 136 P C 0.247 177.527 177.300 -0.033 0.000 1.264 136 P CA -0.051 63.028 63.100 -0.036 0.000 0.769 136 P CB 1.723 33.448 31.700 0.041 0.000 0.840 137 V N 0.821 120.675 119.914 -0.099 0.000 3.539 137 V HA 0.233 4.352 4.120 -0.002 0.000 0.262 137 V C 2.095 178.169 176.094 -0.033 0.000 1.381 137 V CA 1.015 63.286 62.300 -0.049 0.000 1.060 137 V CB -0.702 31.063 31.823 -0.096 0.000 0.842 137 V HN 0.327 nan 8.190 nan 0.000 0.445 138 A N 1.690 124.479 122.820 -0.052 0.000 1.917 138 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 138 A C 2.311 179.882 177.584 -0.021 0.000 1.182 138 A CA 2.678 54.690 52.037 -0.043 0.000 0.633 138 A CB -1.041 17.923 19.000 -0.060 0.000 0.819 138 A HN 1.250 nan 8.150 nan 0.000 0.448 139 A N -0.551 122.262 122.820 -0.011 0.000 2.248 139 A HA 0.095 4.413 4.320 -0.002 0.000 0.210 139 A C 1.930 179.523 177.584 0.015 0.000 1.174 139 A CA 1.814 53.853 52.037 0.004 0.000 0.750 139 A CB -1.020 17.987 19.000 0.011 0.000 0.780 139 A HN 0.826 nan 8.150 nan 0.000 0.478 140 T N -3.295 111.270 114.554 0.017 0.000 3.122 140 T HA 0.162 4.511 4.350 -0.002 0.000 0.250 140 T C 1.400 176.112 174.700 0.020 0.000 1.067 140 T CA 0.452 62.568 62.100 0.026 0.000 0.966 140 T CB -0.291 68.600 68.868 0.039 0.000 1.002 140 T HN 0.145 nan 8.240 nan 0.000 0.542 141 L N 2.062 123.293 121.223 0.013 0.000 2.013 141 L HA -0.022 4.317 4.340 -0.002 0.000 0.212 141 L C 1.606 178.484 176.870 0.013 0.000 1.073 141 L CA 1.890 56.736 54.840 0.010 0.000 0.753 141 L CB -0.494 41.570 42.059 0.008 0.000 0.890 141 L HN 0.266 nan 8.230 nan 0.000 0.432 142 N N -1.298 117.416 118.700 0.022 0.000 2.294 142 N HA 0.078 4.817 4.740 -0.002 0.000 0.186 142 N C -0.044 175.482 175.510 0.026 0.000 1.107 142 N CA 0.406 53.473 53.050 0.028 0.000 0.884 142 N CB 0.452 38.965 38.487 0.043 0.000 1.030 142 N HN 0.670 nan 8.380 nan 0.000 0.482 143 Q N -1.339 118.476 119.800 0.025 0.000 2.626 143 Q HA 0.581 4.920 4.340 -0.002 0.000 0.300 143 Q C -0.057 175.961 176.000 0.028 0.000 0.988 143 Q CA -0.741 55.077 55.803 0.026 0.000 0.761 143 Q CB 1.894 30.647 28.738 0.026 0.000 1.494 143 Q HN -0.009 nan 8.270 nan 0.000 0.439 144 G N 0.614 109.432 108.800 0.030 0.000 2.693 144 G HA2 -0.050 3.908 3.960 -0.002 0.000 0.226 144 G HA3 -0.050 3.908 3.960 -0.002 0.000 0.226 144 G C -1.398 173.525 174.900 0.038 0.000 1.354 144 G CA 0.008 45.130 45.100 0.036 0.000 0.873 144 G HN 0.959 nan 8.290 nan 0.000 0.562 145 D N -0.722 119.706 120.400 0.047 0.000 2.763 145 D HA 0.625 5.264 4.640 -0.002 0.000 0.235 145 D C 0.942 177.281 176.300 0.066 0.000 1.334 145 D CA 0.559 54.588 54.000 0.048 0.000 0.950 145 D CB 1.179 42.003 40.800 0.040 0.000 1.433 145 D HN 1.030 nan 8.370 nan 0.000 0.580 146 A N 3.242 126.107 122.820 0.075 0.000 1.969 146 A HA 0.086 4.405 4.320 -0.002 0.000 0.218 146 A C 2.023 179.677 177.584 0.117 0.000 1.169 146 A CA 1.837 53.943 52.037 0.116 0.000 0.635 146 A CB -0.283 18.787 19.000 0.116 0.000 0.810 146 A HN 0.616 nan 8.150 nan 0.000 0.445 147 A N -0.057 122.804 122.820 0.069 0.000 1.898 147 A HA 0.190 4.508 4.320 -0.002 0.000 0.216 147 A C 2.475 180.069 177.584 0.016 0.000 1.181 147 A CA 1.911 53.967 52.037 0.033 0.000 0.620 147 A CB -0.931 18.081 19.000 0.021 0.000 0.819 147 A HN 1.011 nan 8.150 nan 0.000 0.442 148 A N -0.656 122.185 122.820 0.035 0.000 1.969 148 A HA 0.059 4.377 4.320 -0.002 0.000 0.218 148 A C 2.185 179.803 177.584 0.057 0.000 1.169 148 A CA 1.599 53.657 52.037 0.036 0.000 0.635 148 A CB -0.769 18.255 19.000 0.040 0.000 0.810 148 A HN 0.351 nan 8.150 nan 0.000 0.445 149 V N -0.201 119.766 119.914 0.088 0.000 2.343 149 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 149 V C 2.482 178.627 176.094 0.086 0.000 1.051 149 V CA 1.915 64.303 62.300 0.148 0.000 1.036 149 V CB -0.710 31.223 31.823 0.185 0.000 0.654 149 V HN 0.623 nan 8.190 nan 0.000 0.451 150 L N 1.191 122.354 121.223 -0.100 0.000 2.017 150 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 150 L C 2.465 179.218 176.870 -0.194 0.000 1.073 150 L CA 2.405 56.988 54.840 -0.428 0.000 0.745 150 L CB -1.075 40.701 42.059 -0.472 0.000 0.894 150 L HN 0.210 nan 8.230 nan 0.000 0.432 151 A N -0.703 122.067 122.820 -0.085 0.000 1.986 151 A HA -0.305 4.014 4.320 -0.002 0.000 0.220 151 A C 2.243 179.823 177.584 -0.008 0.000 1.171 151 A CA 2.042 54.054 52.037 -0.042 0.000 0.640 151 A CB -1.110 17.887 19.000 -0.005 0.000 0.811 151 A HN 0.732 nan 8.150 nan 0.000 0.451 152 N N -2.065 116.663 118.700 0.047 0.000 2.461 152 N HA -0.080 4.659 4.740 -0.002 0.000 0.188 152 N C 0.731 176.185 175.510 -0.093 0.000 1.134 152 N CA 0.396 53.454 53.050 0.013 0.000 0.878 152 N CB 0.047 38.558 38.487 0.040 0.000 0.972 152 N HN 0.663 nan 8.380 nan 0.000 0.456 153 H N -0.902 118.099 119.070 -0.115 0.000 3.046 153 H HA 0.296 4.850 4.556 -0.002 0.000 0.262 153 H C -0.061 175.173 175.328 -0.158 0.000 1.044 153 H CA -0.296 55.681 56.048 -0.119 0.000 1.209 153 H CB 0.587 30.263 29.762 -0.144 0.000 1.507 153 H HN 0.006 nan 8.280 nan 0.000 0.507 154 L N 0.984 122.137 121.223 -0.118 0.000 2.485 154 L HA 0.273 4.611 4.340 -0.002 0.000 0.275 154 L C 1.081 177.895 176.870 -0.093 0.000 1.207 154 L CA 0.361 55.043 54.840 -0.264 0.000 0.855 154 L CB 0.564 42.275 42.059 -0.581 0.000 1.114 154 L HN 0.337 nan 8.230 nan 0.000 0.485 155 G N 1.652 110.429 108.800 -0.039 0.000 3.022 155 G HA2 0.488 4.446 3.960 -0.002 0.000 0.284 155 G HA3 0.488 4.446 3.960 -0.002 0.000 0.284 155 G C -2.287 172.745 174.900 0.220 0.000 1.375 155 G CA -0.493 44.669 45.100 0.102 0.000 0.902 155 G HN 0.408 nan 8.290 nan 0.000 0.538 156 P HA 0.015 nan 4.420 nan 0.000 0.219 156 P C 0.785 178.169 177.300 0.139 0.000 1.150 156 P CA 1.075 64.246 63.100 0.119 0.000 0.814 156 P CB 0.396 32.125 31.700 0.049 0.000 0.787 157 K N -0.697 119.796 120.400 0.154 0.000 2.397 157 K HA 0.160 4.479 4.320 -0.002 0.000 0.202 157 K C 0.201 176.967 176.600 0.276 0.000 1.022 157 K CA -0.004 56.420 56.287 0.229 0.000 1.141 157 K CB 0.106 32.713 32.500 0.177 0.000 0.857 157 K HN 0.009 nan 8.250 nan 0.000 0.514 158 T N 1.281 115.958 114.554 0.206 0.000 2.799 158 T HA 0.094 4.443 4.350 -0.002 0.000 0.296 158 T C 0.863 175.672 174.700 0.182 0.000 0.947 158 T CA 0.164 62.338 62.100 0.122 0.000 1.141 158 T CB 1.321 70.175 68.868 -0.024 0.000 0.891 158 T HN 0.262 nan 8.240 nan 0.000 0.533 159 R N 2.218 122.777 120.500 0.098 0.000 2.383 159 R HA 0.396 4.735 4.340 -0.002 0.000 0.205 159 R C -0.359 175.936 176.300 -0.009 0.000 0.875 159 R CA -0.062 56.026 56.100 -0.020 0.000 1.039 159 R CB 0.403 30.476 30.300 -0.378 0.000 1.267 159 R HN 0.454 nan 8.270 nan 0.000 0.635 160 L N 0.963 122.220 121.223 0.056 0.000 2.455 160 L HA 0.500 4.839 4.340 -0.002 0.000 0.264 160 L C -1.678 175.219 176.870 0.044 0.000 0.968 160 L CA -0.794 54.086 54.840 0.066 0.000 0.827 160 L CB 2.492 44.647 42.059 0.161 0.000 1.317 160 L HN -0.246 nan 8.230 nan 0.000 0.407 161 V N 5.574 125.509 119.914 0.035 0.000 2.495 161 V HA 0.561 4.679 4.120 -0.002 0.000 0.298 161 V C -0.231 175.904 176.094 0.069 0.000 1.031 161 V CA -0.427 61.906 62.300 0.055 0.000 0.871 161 V CB 1.792 33.628 31.823 0.021 0.000 0.988 161 V HN 0.582 nan 8.190 nan 0.000 0.432 162 I N 6.348 126.970 120.570 0.086 0.000 2.406 162 I HA 0.652 4.821 4.170 -0.002 0.000 0.290 162 I C -0.878 175.266 176.117 0.045 0.000 0.999 162 I CA -0.645 60.672 61.300 0.029 0.000 1.124 162 I CB 1.689 39.673 38.000 -0.027 0.000 1.289 162 I HN 0.538 nan 8.210 nan 0.000 0.441 163 L N 2.676 123.903 121.223 0.007 0.000 2.465 163 L HA 0.662 5.001 4.340 -0.002 0.000 0.257 163 L C -0.744 176.108 176.870 -0.030 0.000 0.988 163 L CA -0.507 54.334 54.840 0.001 0.000 0.827 163 L CB 2.000 44.092 42.059 0.054 0.000 1.397 163 L HN 0.271 nan 8.230 nan 0.000 0.410 164 S N -0.430 115.273 115.700 0.005 0.000 2.457 164 S HA 0.300 4.769 4.470 -0.002 0.000 0.289 164 S C 0.707 175.359 174.600 0.087 0.000 1.163 164 S CA -0.191 58.025 58.200 0.026 0.000 1.078 164 S CB 0.431 63.682 63.200 0.085 0.000 0.987 164 S HN 0.916 nan 8.310 nan 0.000 0.482 165 H N 2.041 121.078 119.070 -0.056 0.000 2.319 165 H HA -0.020 4.535 4.556 -0.002 0.000 0.299 165 H C 0.402 175.739 175.328 0.015 0.000 1.092 165 H CA 0.974 57.017 56.048 -0.008 0.000 1.302 165 H CB 0.135 29.920 29.762 0.038 0.000 1.373 165 H HN 0.320 nan 8.280 nan 0.000 0.497 166 L N 2.004 123.279 121.223 0.086 0.000 2.319 166 L HA 0.277 4.615 4.340 -0.002 0.000 0.281 166 L C -1.229 175.701 176.870 0.101 0.000 1.005 166 L CA -0.409 54.437 54.840 0.010 0.000 0.828 166 L CB 1.188 43.184 42.059 -0.105 0.000 1.227 166 L HN 0.094 nan 8.230 nan 0.000 0.415 167 L N 5.617 126.907 121.223 0.111 0.000 2.462 167 L HA 0.033 4.372 4.340 -0.002 0.000 0.272 167 L C 1.021 178.032 176.870 0.236 0.000 1.166 167 L CA -0.132 54.819 54.840 0.184 0.000 0.880 167 L CB 0.394 42.513 42.059 0.100 0.000 1.142 167 L HN 0.866 nan 8.230 nan 0.000 0.473 168 W N 4.018 125.366 121.300 0.080 0.000 2.595 168 W HA -0.096 4.563 4.660 -0.002 0.000 0.257 168 W C 1.167 177.729 176.519 0.072 0.000 1.267 168 W CA 0.881 58.298 57.345 0.120 0.000 1.300 168 W CB -0.992 28.611 29.460 0.237 0.000 1.120 168 W HN 0.830 nan 8.180 nan 0.000 0.618 169 N N 0.805 119.166 118.700 -0.564 0.000 2.436 169 N HA -0.078 4.661 4.740 -0.002 0.000 0.178 169 N C 1.655 176.971 175.510 -0.322 0.000 1.026 169 N CA 1.525 54.148 53.050 -0.710 0.000 0.880 169 N CB -0.779 37.189 38.487 -0.865 0.000 1.061 169 N HN 0.006 nan 8.380 nan 0.000 0.434 170 T N -4.643 109.806 114.554 -0.175 0.000 3.014 170 T HA 0.394 4.742 4.350 -0.002 0.000 0.250 170 T C 1.553 176.231 174.700 -0.037 0.000 1.060 170 T CA 0.454 62.497 62.100 -0.094 0.000 1.040 170 T CB 0.354 69.183 68.868 -0.065 0.000 0.971 170 T HN 0.420 nan 8.240 nan 0.000 0.497 171 G N 1.332 110.123 108.800 -0.014 0.000 2.159 171 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.256 171 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.256 171 G C -0.140 174.753 174.900 -0.011 0.000 0.977 171 G CA 0.251 45.353 45.100 0.004 0.000 0.652 171 G HN 0.925 nan 8.290 nan 0.000 0.531 172 Q N 0.262 120.059 119.800 -0.004 0.000 2.314 172 Q HA 0.496 4.835 4.340 -0.002 0.000 0.258 172 Q C -0.021 175.983 176.000 0.007 0.000 0.954 172 Q CA -0.415 55.386 55.803 -0.003 0.000 0.890 172 Q CB 1.041 29.783 28.738 0.007 0.000 1.210 172 Q HN 0.222 nan 8.270 nan 0.000 0.410 173 V N 6.283 126.197 119.914 -0.001 0.000 2.348 173 V HA 0.185 4.304 4.120 -0.002 0.000 0.270 173 V C 0.336 176.475 176.094 0.075 0.000 1.037 173 V CA -0.393 61.913 62.300 0.010 0.000 0.872 173 V CB 0.685 32.486 31.823 -0.037 0.000 1.002 173 V HN 0.777 nan 8.190 nan 0.000 0.464 174 L N 7.777 129.081 121.223 0.136 0.000 2.483 174 L HA 0.239 4.578 4.340 -0.002 0.000 0.275 174 L C -1.557 175.391 176.870 0.130 0.000 1.220 174 L CA -1.237 53.677 54.840 0.123 0.000 0.833 174 L CB 0.621 42.751 42.059 0.119 0.000 1.102 174 L HN 0.458 nan 8.230 nan 0.000 0.490 175 P HA 0.017 nan 4.420 nan 0.000 0.244 175 P C 0.608 177.924 177.300 0.027 0.000 1.769 175 P CA -0.266 62.869 63.100 0.058 0.000 1.102 175 P CB 0.746 32.471 31.700 0.043 0.000 1.937 176 L N 3.728 124.952 121.223 0.000 0.000 2.013 176 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 176 L C 2.471 179.297 176.870 -0.074 0.000 1.073 176 L CA 2.429 57.205 54.840 -0.106 0.000 0.753 176 L CB -1.298 40.549 42.059 -0.354 0.000 0.890 176 L HN 0.259 nan 8.230 nan 0.000 0.432 177 A N -0.744 122.051 122.820 -0.042 0.000 1.865 177 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 177 A C 2.124 179.693 177.584 -0.026 0.000 1.191 177 A CA 1.998 54.015 52.037 -0.033 0.000 0.623 177 A CB -0.795 18.197 19.000 -0.013 0.000 0.826 177 A HN 0.564 nan 8.150 nan 0.000 0.444 178 E N -0.156 120.037 120.200 -0.011 0.000 2.118 178 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 178 E C 1.775 178.368 176.600 -0.012 0.000 0.992 178 E CA 1.240 57.636 56.400 -0.006 0.000 0.804 178 E CB -0.298 29.406 29.700 0.006 0.000 0.741 178 E HN 0.708 nan 8.360 nan 0.000 0.458 179 I N 0.102 120.662 120.570 -0.015 0.000 2.315 179 I HA -0.224 3.944 4.170 -0.002 0.000 0.248 179 I C 1.967 178.060 176.117 -0.040 0.000 1.117 179 I CA 0.597 61.885 61.300 -0.021 0.000 1.404 179 I CB -0.115 37.882 38.000 -0.005 0.000 1.071 179 I HN 0.203 nan 8.210 nan 0.000 0.419 180 M N 0.360 119.931 119.600 -0.049 0.000 2.086 180 M HA -0.149 4.330 4.480 -0.002 0.000 0.261 180 M C 2.656 178.929 176.300 -0.045 0.000 1.067 180 M CA 1.901 57.165 55.300 -0.060 0.000 1.116 180 M CB -1.369 31.185 32.600 -0.076 0.000 1.348 180 M HN 0.264 nan 8.290 nan 0.000 0.407 181 A N 0.002 122.802 122.820 -0.034 0.000 1.883 181 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 181 A C 2.467 180.043 177.584 -0.013 0.000 1.186 181 A CA 1.997 54.020 52.037 -0.023 0.000 0.624 181 A CB -1.119 17.871 19.000 -0.016 0.000 0.822 181 A HN 0.287 nan 8.150 nan 0.000 0.444 182 V N -0.884 119.020 119.914 -0.016 0.000 2.287 182 V HA -0.359 3.760 4.120 -0.002 0.000 0.248 182 V C 2.671 178.761 176.094 -0.007 0.000 1.053 182 V CA 2.246 64.538 62.300 -0.013 0.000 1.027 182 V CB -0.973 30.830 31.823 -0.032 0.000 0.646 182 V HN 0.731 nan 8.190 nan 0.000 0.447 183 C N -0.548 118.734 119.300 -0.029 0.000 2.440 183 C HA -0.074 4.385 4.460 -0.002 0.000 0.278 183 C C 2.787 177.793 174.990 0.027 0.000 1.295 183 C CA 0.650 59.654 59.018 -0.023 0.000 1.738 183 C CB -1.164 26.547 27.740 -0.049 0.000 1.987 183 C HN 0.501 nan 8.230 nan 0.000 0.492 184 R N 0.152 120.655 120.500 0.004 0.000 2.193 184 R HA 0.022 4.361 4.340 -0.002 0.000 0.213 184 R C 2.239 178.552 176.300 0.021 0.000 1.055 184 R CA 0.595 56.697 56.100 0.004 0.000 0.995 184 R CB -0.196 30.089 30.300 -0.025 0.000 0.893 184 R HN 0.555 nan 8.270 nan 0.000 0.459 185 R N -0.201 120.318 120.500 0.031 0.000 2.200 185 R HA 0.010 4.349 4.340 -0.002 0.000 0.208 185 R C 0.653 176.982 176.300 0.048 0.000 1.033 185 R CA 0.095 56.211 56.100 0.027 0.000 1.000 185 R CB -0.045 30.267 30.300 0.021 0.000 0.906 185 R HN 0.273 nan 8.270 nan 0.000 0.462 186 H N 1.898 120.956 119.070 -0.020 0.000 3.004 186 H HA -0.018 4.536 4.556 -0.002 0.000 0.316 186 H C -0.500 174.823 175.328 -0.010 0.000 1.014 186 H CA 0.433 56.471 56.048 -0.015 0.000 1.454 186 H CB 0.706 30.460 29.762 -0.014 0.000 1.472 186 H HN -0.055 nan 8.280 nan 0.000 0.571 187 Q N 4.243 123.759 119.800 -0.474 0.000 2.398 187 Q HA 0.357 4.696 4.340 -0.002 0.000 0.251 187 Q C 0.098 175.801 176.000 -0.495 0.000 0.999 187 Q CA -0.473 55.128 55.803 -0.336 0.000 0.874 187 Q CB 1.711 30.323 28.738 -0.211 0.000 1.215 187 Q HN 0.902 nan 8.270 nan 0.000 0.470 188 G N 1.510 110.153 108.800 -0.261 0.000 2.870 188 G HA2 0.237 4.196 3.960 -0.002 0.000 0.299 188 G HA3 0.237 4.196 3.960 -0.002 0.000 0.299 188 G C 0.308 175.160 174.900 -0.079 0.000 1.324 188 G CA -0.580 44.444 45.100 -0.125 0.000 0.808 188 G HN 0.359 nan 8.290 nan 0.000 0.535 189 N N -1.075 117.561 118.700 -0.106 0.000 2.381 189 N HA 0.042 4.780 4.740 -0.002 0.000 0.182 189 N C -0.455 174.780 175.510 -0.458 0.000 1.025 189 N CA 0.932 53.786 53.050 -0.326 0.000 0.888 189 N CB -0.151 38.048 38.487 -0.480 0.000 0.965 189 N HN 0.460 nan 8.380 nan 0.000 0.438 190 Y N -0.282 120.052 120.300 0.057 0.000 2.512 190 Y HA 0.392 4.940 4.550 -0.002 0.000 0.348 190 Y C -2.172 173.757 175.900 0.048 0.000 0.990 190 Y CA -2.484 55.644 58.100 0.047 0.000 1.033 190 Y CB 2.031 40.521 38.460 0.051 0.000 1.259 190 Y HN -0.146 nan 8.280 nan 0.000 0.461 191 P HA 0.092 nan 4.420 nan 0.000 0.276 191 P C -0.595 176.770 177.300 0.109 0.000 1.264 191 P CA -0.039 63.128 63.100 0.111 0.000 0.769 191 P CB 1.018 32.754 31.700 0.060 0.000 0.840 192 V N 5.933 125.912 119.914 0.109 0.000 2.529 192 V HA 0.084 4.203 4.120 -0.002 0.000 0.292 192 V C 1.265 177.365 176.094 0.009 0.000 1.028 192 V CA 0.182 62.519 62.300 0.062 0.000 1.074 192 V CB -0.300 31.544 31.823 0.035 0.000 0.958 192 V HN 0.489 nan 8.190 nan 0.000 0.481 193 R N 3.296 123.800 120.500 0.007 0.000 2.787 193 R HA 0.771 5.110 4.340 -0.002 0.000 0.271 193 R C -1.295 175.022 176.300 0.028 0.000 0.993 193 R CA -0.780 55.320 56.100 -0.000 0.000 0.993 193 R CB 2.294 32.634 30.300 0.067 0.000 1.155 193 R HN 0.462 nan 8.270 nan 0.000 0.486 194 V N 2.948 122.866 119.914 0.008 0.000 2.531 194 V HA 0.270 4.389 4.120 -0.002 0.000 0.301 194 V C -0.800 175.350 176.094 0.094 0.000 1.034 194 V CA -0.920 61.396 62.300 0.027 0.000 0.865 194 V CB 1.849 33.652 31.823 -0.034 0.000 0.995 194 V HN 0.473 nan 8.190 nan 0.000 0.424 195 L N 7.183 128.470 121.223 0.107 0.000 2.265 195 L HA 0.658 4.996 4.340 -0.002 0.000 0.289 195 L C -0.423 176.420 176.870 -0.044 0.000 1.033 195 L CA 0.161 55.060 54.840 0.098 0.000 0.814 195 L CB 1.466 43.540 42.059 0.024 0.000 1.203 195 L HN 0.432 nan 8.230 nan 0.000 0.423 196 V N 4.534 124.363 119.914 -0.141 0.000 2.407 196 V HA 0.302 4.421 4.120 -0.002 0.000 0.278 196 V C -0.204 175.662 176.094 -0.380 0.000 1.037 196 V CA -0.667 61.432 62.300 -0.334 0.000 0.900 196 V CB 1.326 32.750 31.823 -0.666 0.000 0.983 196 V HN 0.739 nan 8.190 nan 0.000 0.459 197 D N 4.148 124.396 120.400 -0.253 0.000 2.365 197 D HA 0.265 4.904 4.640 -0.002 0.000 0.237 197 D C 0.776 176.965 176.300 -0.185 0.000 1.190 197 D CA -0.148 53.743 54.000 -0.181 0.000 0.867 197 D CB 1.612 42.340 40.800 -0.120 0.000 1.050 197 D HN 0.676 nan 8.370 nan 0.000 0.491 198 G N 2.741 111.453 108.800 -0.146 0.000 3.702 198 G HA2 0.334 4.293 3.960 -0.002 0.000 0.288 198 G HA3 0.334 4.293 3.960 -0.002 0.000 0.288 198 G C 1.154 176.176 174.900 0.204 0.000 1.193 198 G CA 0.280 45.423 45.100 0.073 0.000 0.952 198 G HN 0.548 nan 8.290 nan 0.000 0.544 199 A N 0.373 123.253 122.820 0.100 0.000 1.908 199 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 199 A C 2.323 180.022 177.584 0.192 0.000 1.181 199 A CA 1.364 53.467 52.037 0.110 0.000 0.627 199 A CB -0.034 18.946 19.000 -0.033 0.000 0.818 199 A HN 0.358 nan 8.150 nan 0.000 0.445 200 Q N -0.392 119.506 119.800 0.163 0.000 2.297 200 Q HA -0.019 4.320 4.340 -0.002 0.000 0.203 200 Q C 2.422 178.320 176.000 -0.171 0.000 0.931 200 Q CA 1.406 57.308 55.803 0.165 0.000 0.885 200 Q CB -0.374 28.471 28.738 0.178 0.000 0.991 200 Q HN 0.814 nan 8.270 nan 0.000 0.498 201 S N 0.972 116.627 115.700 -0.075 0.000 2.371 201 S HA 0.107 4.576 4.470 -0.002 0.000 0.224 201 S C 1.240 175.758 174.600 -0.137 0.000 1.029 201 S CA 0.411 58.513 58.200 -0.164 0.000 0.978 201 S CB -0.368 62.813 63.200 -0.031 0.000 0.833 201 S HN 0.279 nan 8.310 nan 0.000 0.466 202 A N 1.138 123.992 122.820 0.058 0.000 2.488 202 A HA 0.524 4.842 4.320 -0.002 0.000 0.249 202 A C 1.498 178.724 177.584 -0.596 0.000 1.083 202 A CA 0.191 52.214 52.037 -0.024 0.000 0.768 202 A CB -1.001 18.197 19.000 0.329 0.000 1.017 202 A HN 1.624 nan 8.150 nan 0.000 0.496 203 G N 1.126 109.430 108.800 -0.827 0.000 2.195 203 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.246 203 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.246 203 G C 1.057 175.761 174.900 -0.326 0.000 0.984 203 G CA 1.237 45.771 45.100 -0.942 0.000 0.633 203 G HN 2.085 nan 8.290 nan 0.000 0.525 204 S N -1.018 114.439 115.700 -0.405 0.000 3.039 204 S HA 0.525 4.994 4.470 -0.002 0.000 0.251 204 S C 0.924 175.365 174.600 -0.266 0.000 1.064 204 S CA 0.252 58.192 58.200 -0.433 0.000 0.822 204 S CB 0.232 62.755 63.200 -1.128 0.000 0.802 204 S HN 0.517 nan 8.310 nan 0.000 0.519 205 L N 2.985 123.997 121.223 -0.351 0.000 2.395 205 L HA 0.498 4.836 4.340 -0.002 0.000 0.269 205 L C -2.732 173.949 176.870 -0.316 0.000 1.133 205 L CA -2.184 52.400 54.840 -0.428 0.000 0.812 205 L CB 0.266 42.052 42.059 -0.455 0.000 1.125 205 L HN 0.099 nan 8.230 nan 0.000 0.452 206 P HA 0.292 nan 4.420 nan 0.000 0.282 206 P C -1.043 176.157 177.300 -0.167 0.000 1.274 206 P CA 0.036 63.003 63.100 -0.222 0.000 0.770 206 P CB 0.617 32.184 31.700 -0.222 0.000 0.867 207 L N 3.579 124.723 121.223 -0.131 0.000 2.356 207 L HA 0.526 4.865 4.340 -0.002 0.000 0.277 207 L C -0.240 176.501 176.870 -0.215 0.000 0.996 207 L CA -0.437 54.340 54.840 -0.104 0.000 0.822 207 L CB 2.104 44.120 42.059 -0.073 0.000 1.256 207 L HN 0.266 nan 8.230 nan 0.000 0.413 208 D N 2.976 123.295 120.400 -0.134 0.000 2.402 208 D HA 0.232 4.871 4.640 -0.002 0.000 0.252 208 D C 0.069 176.390 176.300 0.036 0.000 1.294 208 D CA -0.361 53.559 54.000 -0.132 0.000 0.948 208 D CB 0.852 41.611 40.800 -0.068 0.000 1.202 208 D HN 0.348 nan 8.370 nan 0.000 0.561 209 F N 1.565 121.408 119.950 -0.179 0.000 2.795 209 F HA 0.017 4.543 4.527 -0.002 0.000 0.303 209 F C 1.991 177.725 175.800 -0.110 0.000 1.186 209 F CA -0.318 57.525 58.000 -0.263 0.000 1.415 209 F CB 0.417 39.029 39.000 -0.646 0.000 1.106 209 F HN 0.215 nan 8.300 nan 0.000 0.558 210 S N 0.136 115.897 115.700 0.102 0.000 2.412 210 S HA -0.041 4.427 4.470 -0.002 0.000 0.223 210 S C 2.555 177.195 174.600 0.066 0.000 1.048 210 S CA 0.883 59.134 58.200 0.084 0.000 0.954 210 S CB -0.114 63.114 63.200 0.046 0.000 0.840 210 S HN 0.483 nan 8.310 nan 0.000 0.503 211 R N 0.623 121.151 120.500 0.047 0.000 2.075 211 R HA 0.314 4.652 4.340 -0.002 0.000 0.226 211 R C 0.925 177.245 176.300 0.033 0.000 1.114 211 R CA 0.896 57.014 56.100 0.031 0.000 0.972 211 R CB -1.178 29.130 30.300 0.014 0.000 0.869 211 R HN 0.350 nan 8.270 nan 0.000 0.437 212 L N 1.730 122.986 121.223 0.055 0.000 2.264 212 L HA 0.572 4.911 4.340 -0.002 0.000 0.289 212 L C 0.049 176.919 176.870 0.000 0.000 1.044 212 L CA -0.624 54.236 54.840 0.033 0.000 0.807 212 L CB 1.124 43.227 42.059 0.074 0.000 1.192 212 L HN 0.464 nan 8.230 nan 0.000 0.425 213 E N 5.517 125.693 120.200 -0.039 0.000 2.105 213 E HA 0.556 4.905 4.350 -0.002 0.000 0.285 213 E C -0.573 175.943 176.600 -0.140 0.000 1.055 213 E CA 0.105 56.464 56.400 -0.068 0.000 0.843 213 E CB 0.699 30.355 29.700 -0.074 0.000 1.067 213 E HN 1.017 nan 8.360 nan 0.000 0.398 214 V N -0.734 119.072 119.914 -0.180 0.000 3.001 214 V HA 0.637 4.756 4.120 -0.002 0.000 0.314 214 V C -0.162 175.853 176.094 -0.133 0.000 1.099 214 V CA -0.720 61.447 62.300 -0.222 0.000 0.989 214 V CB 2.359 33.927 31.823 -0.425 0.000 1.040 214 V HN 0.534 nan 8.190 nan 0.000 0.434 215 D N 0.986 121.243 120.400 -0.239 0.000 2.232 215 D HA 0.163 4.802 4.640 -0.002 0.000 0.220 215 D C -0.379 175.548 176.300 -0.622 0.000 0.982 215 D CA 1.945 55.633 54.000 -0.520 0.000 0.892 215 D CB 0.049 40.396 40.800 -0.754 0.000 1.040 215 D HN 0.712 nan 8.370 nan 0.000 0.463 216 Y N -1.108 119.214 120.300 0.035 0.000 2.373 216 Y HA 0.417 4.966 4.550 -0.002 0.000 0.336 216 Y C -1.128 174.836 175.900 0.106 0.000 0.979 216 Y CA -1.104 57.022 58.100 0.042 0.000 1.080 216 Y CB 1.673 40.094 38.460 -0.065 0.000 1.190 216 Y HN -0.157 nan 8.280 nan 0.000 0.446 217 Y N 2.311 122.732 120.300 0.202 0.000 2.349 217 Y HA 0.735 5.284 4.550 -0.002 0.000 0.324 217 Y C -0.599 175.444 175.900 0.238 0.000 1.005 217 Y CA -0.919 57.260 58.100 0.131 0.000 1.240 217 Y CB 0.972 39.400 38.460 -0.053 0.000 1.117 217 Y HN 0.790 nan 8.280 nan 0.000 0.463 218 A N 6.100 129.019 122.820 0.166 0.000 2.310 218 A HA 0.766 5.085 4.320 -0.002 0.000 0.299 218 A C -1.194 176.515 177.584 0.209 0.000 1.147 218 A CA -0.189 51.885 52.037 0.063 0.000 0.818 218 A CB 0.065 19.028 19.000 -0.062 0.000 1.096 218 A HN 0.751 nan 8.150 nan 0.000 0.495 219 F N -0.618 119.464 119.950 0.220 0.000 2.789 219 F HA 0.871 5.396 4.527 -0.002 0.000 0.319 219 F C -0.406 175.558 175.800 0.273 0.000 1.168 219 F CA -0.639 57.532 58.000 0.284 0.000 0.934 219 F CB 1.319 40.595 39.000 0.459 0.000 1.375 219 F HN 0.571 nan 8.300 nan 0.000 0.480 220 T N -1.345 113.549 114.554 0.566 0.000 2.883 220 T HA 0.560 4.908 4.350 -0.002 0.000 0.296 220 T C 0.386 175.497 174.700 0.685 0.000 1.117 220 T CA -0.114 62.271 62.100 0.474 0.000 1.006 220 T CB 1.526 70.620 68.868 0.377 0.000 1.191 220 T HN 1.111 nan 8.240 nan 0.000 0.508 221 G N 0.481 109.629 108.800 0.580 0.000 2.887 221 G HA2 0.040 3.999 3.960 -0.002 0.000 0.211 221 G HA3 0.040 3.999 3.960 -0.002 0.000 0.211 221 G C 1.077 176.289 174.900 0.521 0.000 1.152 221 G CA 0.271 45.731 45.100 0.601 0.000 0.769 221 G HN 0.902 nan 8.290 nan 0.000 0.541 222 H N -0.164 119.098 119.070 0.319 0.000 2.539 222 H HA 0.336 4.890 4.556 -0.002 0.000 0.267 222 H C 1.035 176.491 175.328 0.212 0.000 0.982 222 H CA 0.288 56.482 56.048 0.243 0.000 1.146 222 H CB 0.266 30.131 29.762 0.171 0.000 1.382 222 H HN 0.232 nan 8.280 nan 0.000 0.577 223 K N 0.063 120.424 120.400 -0.064 0.000 4.259 223 K HA 0.113 4.432 4.320 -0.002 0.000 0.182 223 K C 1.350 177.931 176.600 -0.031 0.000 1.151 223 K CA -0.055 56.142 56.287 -0.149 0.000 1.809 223 K CB -0.128 32.264 32.500 -0.180 0.000 2.506 223 K HN 0.101 nan 8.250 nan 0.000 0.516 224 W N 0.845 122.151 121.300 0.011 0.000 2.421 224 W HA -0.022 4.636 4.660 -0.002 0.000 0.270 224 W C 1.762 178.340 176.519 0.100 0.000 1.233 224 W CA 0.786 58.106 57.345 -0.042 0.000 1.226 224 W CB -0.298 28.975 29.460 -0.312 0.000 1.121 224 W HN 0.208 nan 8.180 nan 0.000 0.579 225 F N -0.083 120.090 119.950 0.371 0.000 2.558 225 F HA 0.150 4.676 4.527 -0.002 0.000 0.298 225 F C 1.991 178.133 175.800 0.571 0.000 1.119 225 F CA 0.615 58.845 58.000 0.383 0.000 1.451 225 F CB -0.345 38.846 39.000 0.318 0.000 1.091 225 F HN -0.091 nan 8.300 nan 0.000 0.563 226 A N 0.770 123.945 122.820 0.591 0.000 2.860 226 A HA -0.152 4.167 4.320 -0.002 0.000 0.267 226 A C 0.896 178.713 177.584 0.389 0.000 1.421 226 A CA 0.412 52.744 52.037 0.492 0.000 0.831 226 A CB -2.202 17.173 19.000 0.625 0.000 1.041 226 A HN 0.497 nan 8.150 nan 0.000 0.623 227 G N -0.645 108.384 108.800 0.382 0.000 2.557 227 G HA2 0.627 4.586 3.960 -0.002 0.000 0.292 227 G HA3 0.627 4.586 3.960 -0.002 0.000 0.292 227 G C -1.933 173.124 174.900 0.261 0.000 1.237 227 G CA -0.825 44.446 45.100 0.286 0.000 0.978 227 G HN 0.420 nan 8.290 nan 0.000 0.498 228 P HA 0.318 nan 4.420 nan 0.000 0.277 228 P C -0.096 177.303 177.300 0.165 0.000 1.240 228 P CA -0.110 63.089 63.100 0.165 0.000 0.798 228 P CB 1.052 32.830 31.700 0.129 0.000 0.979 229 A N 1.401 124.275 122.820 0.090 0.000 2.540 229 A HA 0.397 4.715 4.320 -0.002 0.000 0.239 229 A C 1.411 178.976 177.584 -0.033 0.000 1.061 229 A CA 0.960 52.951 52.037 -0.077 0.000 0.758 229 A CB -1.489 17.448 19.000 -0.105 0.000 0.991 229 A HN 0.898 nan 8.150 nan 0.000 0.502 230 G N 0.364 109.119 108.800 -0.075 0.000 2.184 230 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.206 230 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.206 230 G C -0.082 174.881 174.900 0.105 0.000 0.995 230 G CA 0.001 45.109 45.100 0.014 0.000 0.651 230 G HN 1.669 nan 8.290 nan 0.000 0.511 231 V N 0.029 120.030 119.914 0.145 0.000 2.686 231 V HA 0.931 5.049 4.120 -0.002 0.000 0.306 231 V C 0.578 176.782 176.094 0.184 0.000 1.065 231 V CA 0.127 62.529 62.300 0.171 0.000 0.894 231 V CB 1.459 33.400 31.823 0.196 0.000 1.004 231 V HN 1.168 nan 8.190 nan 0.000 0.424 232 G N 1.799 110.668 108.800 0.114 0.000 2.782 232 G HA2 0.911 4.870 3.960 -0.002 0.000 0.304 232 G HA3 0.911 4.870 3.960 -0.002 0.000 0.304 232 G C -0.573 174.286 174.900 -0.068 0.000 1.315 232 G CA -0.146 45.022 45.100 0.114 0.000 0.791 232 G HN 1.212 nan 8.290 nan 0.000 0.519 233 G N -1.777 106.701 108.800 -0.537 0.000 2.608 233 G HA2 0.673 4.631 3.960 -0.002 0.000 0.291 233 G HA3 0.673 4.631 3.960 -0.002 0.000 0.291 233 G C -2.318 171.830 174.900 -1.253 0.000 1.425 233 G CA -0.417 44.240 45.100 -0.737 0.000 0.787 233 G HN 1.434 nan 8.290 nan 0.000 0.484 234 L N -0.102 120.834 121.223 -0.477 0.000 2.464 234 L HA 0.789 5.128 4.340 -0.002 0.000 0.266 234 L C -1.768 175.246 176.870 0.239 0.000 0.965 234 L CA -1.022 53.725 54.840 -0.155 0.000 0.833 234 L CB 2.043 44.027 42.059 -0.125 0.000 1.296 234 L HN 0.741 nan 8.230 nan 0.000 0.405 235 Y N 5.541 126.021 120.300 0.301 0.000 2.341 235 Y HA 0.808 5.357 4.550 -0.002 0.000 0.337 235 Y C -1.162 174.861 175.900 0.204 0.000 1.014 235 Y CA -0.802 57.477 58.100 0.298 0.000 1.111 235 Y CB 1.223 39.908 38.460 0.375 0.000 1.194 235 Y HN 0.558 nan 8.280 nan 0.000 0.462 236 I N 6.377 126.567 120.570 -0.634 0.000 2.478 236 I HA 0.173 4.342 4.170 -0.002 0.000 0.287 236 I C -0.752 174.882 176.117 -0.805 0.000 1.042 236 I CA -0.978 60.057 61.300 -0.443 0.000 1.067 236 I CB 1.490 39.464 38.000 -0.044 0.000 1.233 236 I HN 0.737 nan 8.210 nan 0.000 0.431 237 H N 4.251 122.913 119.070 -0.681 0.000 2.972 237 H HA 0.031 4.586 4.556 -0.002 0.000 0.343 237 H C 1.425 176.637 175.328 -0.193 0.000 1.054 237 H CA 1.293 57.138 56.048 -0.338 0.000 1.412 237 H CB 1.388 31.079 29.762 -0.119 0.000 1.385 237 H HN 0.760 nan 8.280 nan 0.000 0.600 238 G N 3.262 111.729 108.800 -0.556 0.000 2.507 238 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.221 238 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.221 238 G C 0.968 175.858 174.900 -0.018 0.000 1.119 238 G CA 1.090 46.046 45.100 -0.240 0.000 0.751 238 G HN 0.735 nan 8.290 nan 0.000 0.574 239 D N -0.812 119.718 120.400 0.216 0.000 2.349 239 D HA 0.048 4.687 4.640 -0.002 0.000 0.215 239 D C 1.840 178.202 176.300 0.103 0.000 1.016 239 D CA 0.214 54.326 54.000 0.187 0.000 0.870 239 D CB 0.103 41.035 40.800 0.220 0.000 0.917 239 D HN 0.349 nan 8.370 nan 0.000 0.524 240 C N 0.141 119.493 119.300 0.086 0.000 2.926 240 C HA 0.198 4.657 4.460 -0.002 0.000 0.272 240 C C 2.366 177.425 174.990 0.115 0.000 1.249 240 C CA -0.592 58.459 59.018 0.054 0.000 1.691 240 C CB -0.651 27.036 27.740 -0.089 0.000 1.983 240 C HN 0.237 nan 8.230 nan 0.000 0.615 241 L N 2.603 123.877 121.223 0.085 0.000 2.043 241 L HA -0.030 4.309 4.340 -0.002 0.000 0.212 241 L C 2.334 179.269 176.870 0.108 0.000 1.075 241 L CA 2.519 57.425 54.840 0.111 0.000 0.752 241 L CB -1.121 40.978 42.059 0.066 0.000 0.891 241 L HN 0.339 nan 8.230 nan 0.000 0.432 242 G N -1.523 107.321 108.800 0.073 0.000 2.559 242 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 242 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 242 G C 1.298 176.225 174.900 0.044 0.000 1.126 242 G CA 0.691 45.828 45.100 0.061 0.000 0.778 242 G HN 0.599 nan 8.290 nan 0.000 0.543 243 E N -0.430 119.789 120.200 0.032 0.000 2.442 243 E HA 0.102 4.451 4.350 -0.002 0.000 0.195 243 E C 0.036 176.580 176.600 -0.094 0.000 1.030 243 E CA -0.086 56.294 56.400 -0.033 0.000 0.869 243 E CB 0.458 30.139 29.700 -0.032 0.000 0.857 243 E HN 0.272 nan 8.360 nan 0.000 0.505 244 I N 2.718 123.269 120.570 -0.032 0.000 2.337 244 I HA 0.157 4.326 4.170 -0.002 0.000 0.285 244 I C -0.180 175.973 176.117 0.060 0.000 1.041 244 I CA -0.547 60.697 61.300 -0.092 0.000 1.199 244 I CB 0.243 38.127 38.000 -0.194 0.000 1.370 244 I HN -0.042 nan 8.210 nan 0.000 0.470 245 N N 7.858 126.559 118.700 0.002 0.000 2.520 245 N HA 0.264 5.003 4.740 -0.002 0.000 0.273 245 N C -2.380 173.167 175.510 0.062 0.000 1.155 245 N CA -1.118 51.958 53.050 0.043 0.000 0.967 245 N CB 1.054 39.578 38.487 0.061 0.000 1.092 245 N HN 0.194 nan 8.380 nan 0.000 0.457 246 P HA 0.145 nan 4.420 nan 0.000 0.271 246 P C 0.105 177.399 177.300 -0.010 0.000 1.216 246 P CA 0.073 63.087 63.100 -0.144 0.000 0.776 246 P CB 1.004 32.105 31.700 -0.997 0.000 0.881 247 T N 0.284 114.882 114.554 0.074 0.000 3.518 247 T HA 0.120 4.468 4.350 -0.002 0.000 0.211 247 T C 0.041 174.872 174.700 0.219 0.000 0.940 247 T CA 0.029 62.213 62.100 0.140 0.000 1.307 247 T CB -0.621 68.321 68.868 0.123 0.000 1.392 247 T HN 0.248 nan 8.240 nan 0.000 0.382 248 Y N 3.139 123.414 120.300 -0.041 0.000 2.480 248 Y HA 0.423 4.972 4.550 -0.002 0.000 0.341 248 Y C 0.318 176.206 175.900 -0.019 0.000 1.031 248 Y CA -0.903 57.172 58.100 -0.042 0.000 1.295 248 Y CB 0.389 38.813 38.460 -0.060 0.000 1.162 248 Y HN 0.106 nan 8.280 nan 0.000 0.523 249 V N 0.851 120.832 119.914 0.112 0.000 3.156 249 V HA 1.075 5.193 4.120 -0.002 0.000 0.310 249 V C -0.245 175.884 176.094 0.058 0.000 1.234 249 V CA -0.309 62.039 62.300 0.080 0.000 1.065 249 V CB 1.660 33.571 31.823 0.147 0.000 1.088 249 V HN 0.794 nan 8.190 nan 0.000 0.451 250 G N -1.058 107.778 108.800 0.060 0.000 2.435 250 G HA2 0.235 4.193 3.960 -0.002 0.000 0.296 250 G HA3 0.235 4.193 3.960 -0.002 0.000 0.296 250 G C -0.195 174.772 174.900 0.111 0.000 1.240 250 G CA 0.069 45.208 45.100 0.065 0.000 0.872 250 G HN 1.454 nan 8.290 nan 0.000 0.480 251 W N 0.283 121.682 121.300 0.166 0.000 2.421 251 W HA 0.009 4.668 4.660 -0.001 0.000 0.270 251 W C 1.304 177.982 176.519 0.265 0.000 1.233 251 W CA 0.819 58.312 57.345 0.247 0.000 1.226 251 W CB -0.303 29.319 29.460 0.270 0.000 1.121 251 W HN 0.369 nan 8.180 nan 0.000 0.579 252 R N 0.721 121.054 120.500 -0.280 0.000 2.299 252 R HA 0.017 4.355 4.340 -0.002 0.000 0.197 252 R C 2.142 178.440 176.300 -0.003 0.000 0.971 252 R CA 1.052 57.032 56.100 -0.200 0.000 1.030 252 R CB 0.008 30.015 30.300 -0.489 0.000 0.932 252 R HN 0.052 nan 8.270 nan 0.000 0.477 253 S N 0.661 116.383 115.700 0.036 0.000 2.503 253 S HA 0.118 4.586 4.470 -0.002 0.000 0.217 253 S C 0.992 175.721 174.600 0.215 0.000 0.999 253 S CA 0.065 58.318 58.200 0.090 0.000 0.914 253 S CB 0.016 63.293 63.200 0.128 0.000 0.782 253 S HN 0.292 nan 8.310 nan 0.000 0.520 254 I N 0.117 120.762 120.570 0.124 0.000 2.982 254 I HA 0.640 4.808 4.170 -0.002 0.000 0.312 254 I C -0.138 175.903 176.117 -0.128 0.000 1.041 254 I CA -1.070 60.207 61.300 -0.038 0.000 1.053 254 I CB 1.649 39.479 38.000 -0.284 0.000 1.248 254 I HN -0.092 nan 8.210 nan 0.000 0.471 255 T N -0.314 114.134 114.554 -0.178 0.000 2.943 255 T HA 0.588 4.937 4.350 -0.002 0.000 0.284 255 T C -0.929 173.631 174.700 -0.234 0.000 1.015 255 T CA -0.425 61.640 62.100 -0.059 0.000 1.042 255 T CB 1.119 69.978 68.868 -0.015 0.000 1.055 255 T HN 0.490 nan 8.240 nan 0.000 0.500 256 Y N -0.468 119.848 120.300 0.028 0.000 2.468 256 Y HA 0.664 5.214 4.550 -0.001 0.000 0.342 256 Y C 0.920 176.824 175.900 0.007 0.000 1.021 256 Y CA -0.716 57.397 58.100 0.021 0.000 1.079 256 Y CB 2.019 40.503 38.460 0.040 0.000 1.226 256 Y HN 1.109 nan 8.280 nan 0.000 0.460 257 G N 0.098 108.988 108.800 0.151 0.000 2.568 257 G HA2 0.460 4.419 3.960 -0.002 0.000 0.293 257 G HA3 0.460 4.419 3.960 -0.002 0.000 0.293 257 G C 0.752 175.703 174.900 0.085 0.000 1.347 257 G CA -0.341 44.808 45.100 0.081 0.000 1.039 257 G HN 0.827 nan 8.290 nan 0.000 0.523 258 A N -0.443 122.406 122.820 0.049 0.000 1.927 258 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 258 A C 1.903 179.509 177.584 0.038 0.000 1.185 258 A CA 1.911 53.969 52.037 0.037 0.000 0.639 258 A CB -0.336 18.678 19.000 0.023 0.000 0.820 258 A HN 0.530 nan 8.150 nan 0.000 0.451 259 K N -1.586 118.839 120.400 0.043 0.000 2.493 259 K HA 0.359 4.678 4.320 -0.002 0.000 0.207 259 K C 0.813 177.451 176.600 0.063 0.000 1.033 259 K CA 0.373 56.683 56.287 0.040 0.000 1.161 259 K CB 0.085 32.602 32.500 0.029 0.000 0.873 259 K HN 0.651 nan 8.250 nan 0.000 0.491 260 G N 2.240 111.100 108.800 0.100 0.000 2.162 260 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 260 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 260 G C -0.029 175.030 174.900 0.265 0.000 0.976 260 G CA 0.457 45.661 45.100 0.174 0.000 0.655 260 G HN 0.477 nan 8.290 nan 0.000 0.533 261 E N 0.802 121.092 120.200 0.150 0.000 2.349 261 E HA 0.505 4.853 4.350 -0.002 0.000 0.265 261 E C -2.760 173.837 176.600 -0.006 0.000 1.064 261 E CA -2.164 54.282 56.400 0.076 0.000 0.886 261 E CB 0.938 30.653 29.700 0.026 0.000 1.036 261 E HN 0.152 nan 8.360 nan 0.000 0.413 262 P HA 0.089 nan 4.420 nan 0.000 0.271 262 P C 0.124 177.300 177.300 -0.207 0.000 1.216 262 P CA 0.108 63.054 63.100 -0.257 0.000 0.771 262 P CB 0.656 32.213 31.700 -0.240 0.000 0.864 263 T N -0.695 113.719 114.554 -0.234 0.000 3.004 263 T HA 0.546 4.895 4.350 -0.002 0.000 0.266 263 T C 0.598 175.157 174.700 -0.235 0.000 0.986 263 T CA 0.171 62.163 62.100 -0.179 0.000 0.902 263 T CB 0.031 68.841 68.868 -0.097 0.000 1.118 263 T HN 0.577 nan 8.240 nan 0.000 0.522 264 G N -0.228 108.373 108.800 -0.331 0.000 2.317 264 G HA2 0.409 4.368 3.960 -0.002 0.000 0.293 264 G HA3 0.409 4.368 3.960 -0.002 0.000 0.293 264 G C -2.113 172.548 174.900 -0.399 0.000 1.287 264 G CA -1.310 43.540 45.100 -0.416 0.000 0.850 264 G HN 0.258 nan 8.290 nan 0.000 0.515 265 W N 1.014 122.262 121.300 -0.086 0.000 2.316 265 W HA 0.608 5.266 4.660 -0.002 0.000 0.321 265 W C 0.829 177.286 176.519 -0.104 0.000 1.203 265 W CA -0.117 57.160 57.345 -0.113 0.000 1.214 265 W CB 1.556 30.933 29.460 -0.138 0.000 1.169 265 W HN 0.777 nan 8.180 nan 0.000 0.561 266 A N 2.129 125.064 122.820 0.192 0.000 2.448 266 A HA 0.015 4.334 4.320 -0.002 0.000 0.239 266 A C 0.252 177.858 177.584 0.036 0.000 1.080 266 A CA -0.245 51.843 52.037 0.085 0.000 0.779 266 A CB 0.145 19.184 19.000 0.066 0.000 1.026 266 A HN 0.705 nan 8.150 nan 0.000 0.499 267 E N 0.440 120.656 120.200 0.026 0.000 2.413 267 E HA 0.358 4.706 4.350 -0.002 0.000 0.263 267 E C 1.273 177.855 176.600 -0.029 0.000 1.015 267 E CA 0.638 57.042 56.400 0.007 0.000 0.916 267 E CB 0.155 29.867 29.700 0.019 0.000 0.947 267 E HN 1.359 nan 8.360 nan 0.000 0.440 268 G N 3.434 112.211 108.800 -0.039 0.000 2.632 268 G HA2 -0.417 3.541 3.960 -0.002 0.000 0.322 268 G HA3 -0.417 3.541 3.960 -0.002 0.000 0.322 268 G C 0.952 175.788 174.900 -0.106 0.000 1.326 268 G CA 0.300 45.370 45.100 -0.049 0.000 0.986 268 G HN 0.901 nan 8.290 nan 0.000 0.541 269 G N -0.375 108.413 108.800 -0.020 0.000 2.501 269 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.220 269 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.220 269 G C 1.623 176.495 174.900 -0.047 0.000 1.114 269 G CA 1.646 46.770 45.100 0.040 0.000 0.757 269 G HN 0.788 nan 8.290 nan 0.000 0.559 270 K N 0.505 120.860 120.400 -0.076 0.000 2.211 270 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 270 K C 2.573 179.075 176.600 -0.165 0.000 1.047 270 K CA 1.146 57.392 56.287 -0.067 0.000 0.935 270 K CB -0.145 32.345 32.500 -0.017 0.000 0.728 270 K HN 0.468 nan 8.250 nan 0.000 0.452 271 R N 0.283 120.556 120.500 -0.379 0.000 2.241 271 R HA -0.114 4.224 4.340 -0.002 0.000 0.224 271 R C 1.023 176.912 176.300 -0.684 0.000 1.101 271 R CA 1.337 57.092 56.100 -0.575 0.000 0.995 271 R CB -0.378 29.385 30.300 -0.894 0.000 0.870 271 R HN 0.198 nan 8.270 nan 0.000 0.463 272 F N 1.121 120.980 119.950 -0.152 0.000 2.695 272 F HA 0.310 4.836 4.527 -0.002 0.000 0.303 272 F C 0.208 175.955 175.800 -0.088 0.000 1.091 272 F CA -0.736 57.177 58.000 -0.146 0.000 1.300 272 F CB 0.435 39.355 39.000 -0.133 0.000 1.071 272 F HN -0.054 nan 8.300 nan 0.000 0.578 273 E N 0.367 120.586 120.200 0.031 0.000 2.266 273 E HA 0.279 4.628 4.350 -0.002 0.000 0.277 273 E C 0.302 176.868 176.600 -0.057 0.000 1.018 273 E CA -0.386 56.019 56.400 0.007 0.000 0.840 273 E CB 2.566 32.267 29.700 0.003 0.000 1.082 273 E HN -0.057 nan 8.360 nan 0.000 0.395 274 V N 1.135 121.002 119.914 -0.079 0.000 2.543 274 V HA 0.288 4.407 4.120 -0.002 0.000 0.232 274 V C 0.525 176.395 176.094 -0.375 0.000 1.087 274 V CA 1.305 63.526 62.300 -0.133 0.000 1.113 274 V CB -0.124 31.684 31.823 -0.026 0.000 0.779 274 V HN 0.803 nan 8.190 nan 0.000 0.495 275 A N -0.996 121.601 122.820 -0.372 0.000 4.431 275 A HA 0.556 4.875 4.320 -0.002 0.000 0.247 275 A C -0.120 177.357 177.584 -0.179 0.000 0.974 275 A CA 0.019 51.706 52.037 -0.584 0.000 0.633 275 A CB 0.061 18.986 19.000 -0.125 0.000 1.698 275 A HN 0.175 nan 8.150 nan 0.000 0.843 276 T N 1.879 116.580 114.554 0.245 0.000 2.908 276 T HA 0.472 4.821 4.350 -0.002 0.000 0.301 276 T C 0.201 174.838 174.700 -0.105 0.000 1.019 276 T CA 0.777 63.019 62.100 0.237 0.000 1.152 276 T CB 0.071 69.118 68.868 0.298 0.000 0.966 276 T HN 0.591 nan 8.240 nan 0.000 0.540 277 S N 0.933 116.340 115.700 -0.489 0.000 2.709 277 S HA 0.660 5.128 4.470 -0.002 0.000 0.302 277 S C 0.127 174.176 174.600 -0.918 0.000 1.127 277 S CA -0.910 56.971 58.200 -0.532 0.000 0.905 277 S CB 1.552 64.568 63.200 -0.306 0.000 1.151 277 S HN 0.809 nan 8.310 nan 0.000 0.510 278 A N 0.989 123.479 122.820 -0.550 0.000 3.030 278 A HA 0.290 4.609 4.320 -0.002 0.000 0.273 278 A C 0.396 177.636 177.584 -0.573 0.000 1.841 278 A CA -0.036 51.742 52.037 -0.431 0.000 1.479 278 A CB -1.356 17.551 19.000 -0.155 0.000 1.048 278 A HN 0.828 nan 8.150 nan 0.000 0.612 279 Y N 1.085 121.098 120.300 -0.477 0.000 2.151 279 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 279 Y C -0.325 175.377 175.900 -0.329 0.000 1.166 279 Y CA 1.826 59.591 58.100 -0.558 0.000 1.163 279 Y CB -1.351 36.917 38.460 -0.320 0.000 0.974 279 Y HN 0.453 nan 8.280 nan 0.000 0.511 280 P HA -0.177 nan 4.420 nan 0.000 0.218 280 P C 1.105 178.363 177.300 -0.070 0.000 1.148 280 P CA 1.614 64.563 63.100 -0.252 0.000 0.822 280 P CB -0.003 31.240 31.700 -0.763 0.000 0.784 281 Q N -1.952 117.831 119.800 -0.028 0.000 2.224 281 Q HA -0.131 4.208 4.340 -0.002 0.000 0.203 281 Q C 1.969 178.114 176.000 0.241 0.000 0.970 281 Q CA 1.428 57.293 55.803 0.103 0.000 0.865 281 Q CB -0.977 27.829 28.738 0.112 0.000 0.922 281 Q HN 0.480 nan 8.270 nan 0.000 0.445 282 Y N -0.716 119.610 120.300 0.043 0.000 2.181 282 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 282 Y C 2.249 178.163 175.900 0.023 0.000 1.146 282 Y CA 0.167 58.299 58.100 0.053 0.000 1.164 282 Y CB -0.098 38.410 38.460 0.079 0.000 0.982 282 Y HN 0.204 nan 8.280 nan 0.000 0.515 283 A N 0.408 123.330 122.820 0.170 0.000 1.972 283 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 283 A C 2.421 180.042 177.584 0.061 0.000 1.169 283 A CA 1.608 53.689 52.037 0.072 0.000 0.635 283 A CB -1.299 17.720 19.000 0.031 0.000 0.810 283 A HN 0.487 nan 8.150 nan 0.000 0.446 284 G N -0.153 108.696 108.800 0.082 0.000 2.404 284 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.215 284 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.215 284 G C 1.468 176.415 174.900 0.078 0.000 1.174 284 G CA 1.133 46.278 45.100 0.073 0.000 0.780 284 G HN 0.484 nan 8.290 nan 0.000 0.537 285 L N 0.311 121.597 121.223 0.104 0.000 2.046 285 L HA 0.074 4.413 4.340 -0.002 0.000 0.208 285 L C 2.526 179.413 176.870 0.028 0.000 1.077 285 L CA 1.572 56.467 54.840 0.093 0.000 0.747 285 L CB -0.694 41.425 42.059 0.099 0.000 0.896 285 L HN 0.188 nan 8.230 nan 0.000 0.432 286 L N 0.213 121.444 121.223 0.013 0.000 2.013 286 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 286 L C 2.505 179.357 176.870 -0.030 0.000 1.073 286 L CA 2.289 57.114 54.840 -0.025 0.000 0.753 286 L CB -1.269 40.779 42.059 -0.018 0.000 0.890 286 L HN 0.305 nan 8.230 nan 0.000 0.432 287 A N -0.646 122.164 122.820 -0.017 0.000 1.933 287 A HA -0.080 4.238 4.320 -0.002 0.000 0.218 287 A C 2.442 179.989 177.584 -0.061 0.000 1.175 287 A CA 1.885 53.900 52.037 -0.037 0.000 0.628 287 A CB -1.159 17.822 19.000 -0.031 0.000 0.814 287 A HN 0.616 nan 8.150 nan 0.000 0.444 288 A N -0.285 122.514 122.820 -0.035 0.000 1.898 288 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 288 A C 2.156 179.707 177.584 -0.055 0.000 1.181 288 A CA 1.386 53.388 52.037 -0.059 0.000 0.620 288 A CB -0.585 18.469 19.000 0.089 0.000 0.819 288 A HN 0.462 nan 8.150 nan 0.000 0.442 289 L N -0.766 120.464 121.223 0.011 0.000 2.042 289 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 289 L C 2.880 179.753 176.870 0.004 0.000 1.076 289 L CA 1.710 56.561 54.840 0.018 0.000 0.749 289 L CB -0.591 41.379 42.059 -0.149 0.000 0.893 289 L HN 0.488 nan 8.230 nan 0.000 0.432 290 Q N -0.563 119.212 119.800 -0.042 0.000 2.167 290 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 290 Q C 2.205 178.182 176.000 -0.038 0.000 0.970 290 Q CA 1.161 56.939 55.803 -0.040 0.000 0.855 290 Q CB -0.200 28.509 28.738 -0.048 0.000 0.911 290 Q HN 0.349 nan 8.270 nan 0.000 0.438 291 L N -0.076 121.093 121.223 -0.089 0.000 2.046 291 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 291 L C 1.796 178.656 176.870 -0.016 0.000 1.077 291 L CA 1.964 56.741 54.840 -0.105 0.000 0.747 291 L CB -0.399 41.527 42.059 -0.221 0.000 0.896 291 L HN 0.192 nan 8.230 nan 0.000 0.432 292 H N -1.037 118.124 119.070 0.151 0.000 2.321 292 H HA -0.140 4.414 4.556 -0.002 0.000 0.300 292 H C 2.186 177.538 175.328 0.041 0.000 1.087 292 H CA 1.736 57.885 56.048 0.169 0.000 1.319 292 H CB 0.000 29.911 29.762 0.248 0.000 1.379 292 H HN 0.485 nan 8.280 nan 0.000 0.501 293 Q N 0.413 120.293 119.800 0.134 0.000 2.226 293 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 293 Q C 2.088 178.093 176.000 0.009 0.000 0.975 293 Q CA 0.882 56.707 55.803 0.037 0.000 0.866 293 Q CB 0.011 28.749 28.738 -0.001 0.000 0.915 293 Q HN 0.508 nan 8.270 nan 0.000 0.440 294 R N 0.141 120.651 120.500 0.016 0.000 2.148 294 R HA -0.063 4.276 4.340 -0.002 0.000 0.223 294 R C 2.065 178.369 176.300 0.005 0.000 1.088 294 R CA 0.627 56.730 56.100 0.004 0.000 0.985 294 R CB 0.099 30.400 30.300 0.001 0.000 0.880 294 R HN 0.249 nan 8.270 nan 0.000 0.451 295 Q N -0.180 119.630 119.800 0.018 0.000 2.230 295 Q HA 0.080 4.418 4.340 -0.002 0.000 0.202 295 Q C 0.966 176.920 176.000 -0.076 0.000 0.963 295 Q CA 1.070 56.867 55.803 -0.011 0.000 0.866 295 Q CB 0.477 29.206 28.738 -0.014 0.000 0.931 295 Q HN 0.412 nan 8.270 nan 0.000 0.452 296 G N -0.319 108.432 108.800 -0.081 0.000 2.337 296 G HA2 0.117 4.075 3.960 -0.002 0.000 0.298 296 G HA3 0.117 4.075 3.960 -0.002 0.000 0.298 296 G C -0.803 174.049 174.900 -0.081 0.000 1.335 296 G CA -0.388 44.660 45.100 -0.086 0.000 0.875 296 G HN 0.070 nan 8.290 nan 0.000 0.579 297 T N -1.268 113.245 114.554 -0.068 0.000 2.813 297 T HA 0.556 4.905 4.350 -0.002 0.000 0.297 297 T C 1.941 176.601 174.700 -0.066 0.000 1.036 297 T CA 1.020 63.084 62.100 -0.060 0.000 1.044 297 T CB 1.371 70.210 68.868 -0.048 0.000 0.993 297 T HN 2.067 nan 8.240 nan 0.000 0.535 298 A N 0.842 123.625 122.820 -0.061 0.000 1.948 298 A HA -0.134 4.185 4.320 -0.002 0.000 0.220 298 A C 2.373 179.946 177.584 -0.019 0.000 1.177 298 A CA 1.634 53.637 52.037 -0.056 0.000 0.636 298 A CB -0.964 17.986 19.000 -0.083 0.000 0.815 298 A HN 0.906 nan 8.150 nan 0.000 0.449 299 E N 0.018 120.209 120.200 -0.015 0.000 2.077 299 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 299 E C 1.982 178.615 176.600 0.055 0.000 0.989 299 E CA 1.503 57.927 56.400 0.040 0.000 0.800 299 E CB -0.302 29.407 29.700 0.014 0.000 0.746 299 E HN 0.798 nan 8.360 nan 0.000 0.452 300 E N -0.078 120.116 120.200 -0.009 0.000 2.106 300 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 300 E C 2.294 178.857 176.600 -0.063 0.000 0.984 300 E CA 0.630 57.008 56.400 -0.036 0.000 0.806 300 E CB -0.058 29.606 29.700 -0.060 0.000 0.750 300 E HN 0.115 nan 8.360 nan 0.000 0.458 301 R N -0.033 120.410 120.500 -0.095 0.000 2.075 301 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 301 R C 2.307 178.618 176.300 0.019 0.000 1.126 301 R CA 1.331 57.344 56.100 -0.144 0.000 0.963 301 R CB -0.382 29.765 30.300 -0.255 0.000 0.858 301 R HN 0.284 nan 8.270 nan 0.000 0.435 302 Y N 1.738 121.992 120.300 -0.077 0.000 2.165 302 Y HA -0.280 4.269 4.550 -0.002 0.000 0.286 302 Y C 2.296 178.162 175.900 -0.056 0.000 1.155 302 Y CA 1.401 59.453 58.100 -0.081 0.000 1.164 302 Y CB 0.117 38.514 38.460 -0.106 0.000 0.978 302 Y HN 0.009 nan 8.280 nan 0.000 0.513 303 Q N 0.289 119.973 119.800 -0.192 0.000 2.167 303 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 303 Q C 2.497 178.390 176.000 -0.179 0.000 0.970 303 Q CA 1.295 56.947 55.803 -0.252 0.000 0.855 303 Q CB -0.645 28.036 28.738 -0.095 0.000 0.911 303 Q HN 0.667 nan 8.270 nan 0.000 0.438 304 A N 0.700 123.466 122.820 -0.090 0.000 1.897 304 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 304 A C 2.182 179.764 177.584 -0.003 0.000 1.181 304 A CA 0.834 52.859 52.037 -0.019 0.000 0.620 304 A CB -0.579 18.446 19.000 0.041 0.000 0.821 304 A HN 0.285 nan 8.150 nan 0.000 0.443 305 I N -0.473 120.094 120.570 -0.005 0.000 2.163 305 I HA -0.350 3.818 4.170 -0.002 0.000 0.243 305 I C 2.451 178.517 176.117 -0.086 0.000 1.085 305 I CA 1.266 62.568 61.300 0.004 0.000 1.347 305 I CB -0.427 37.564 38.000 -0.016 0.000 1.044 305 I HN 0.375 nan 8.210 nan 0.000 0.408 306 C N -0.099 119.048 119.300 -0.255 0.000 2.435 306 C HA -0.162 4.296 4.460 -0.002 0.000 0.279 306 C C 2.831 177.758 174.990 -0.105 0.000 1.321 306 C CA 0.757 59.625 59.018 -0.250 0.000 1.752 306 C CB -1.034 26.431 27.740 -0.459 0.000 1.959 306 C HN 0.542 nan 8.230 nan 0.000 0.500 307 Q N 0.650 120.404 119.800 -0.076 0.000 2.061 307 Q HA -0.191 4.147 4.340 -0.002 0.000 0.204 307 Q C 2.460 178.509 176.000 0.081 0.000 0.984 307 Q CA 1.506 57.309 55.803 0.001 0.000 0.846 307 Q CB -0.048 28.683 28.738 -0.012 0.000 0.902 307 Q HN 0.585 nan 8.270 nan 0.000 0.421 308 R N 0.160 120.705 120.500 0.075 0.000 2.075 308 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 308 R C 2.580 179.018 176.300 0.229 0.000 1.126 308 R CA 1.540 57.730 56.100 0.149 0.000 0.963 308 R CB -1.004 29.372 30.300 0.127 0.000 0.858 308 R HN 0.408 nan 8.270 nan 0.000 0.435 309 S N 0.896 116.690 115.700 0.157 0.000 2.402 309 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 309 S C 1.968 176.675 174.600 0.179 0.000 1.021 309 S CA 1.301 59.599 58.200 0.162 0.000 0.974 309 S CB -0.128 63.118 63.200 0.077 0.000 0.800 309 S HN 0.454 nan 8.310 nan 0.000 0.484 310 E N 0.088 120.372 120.200 0.140 0.000 2.152 310 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 310 E C 1.750 178.528 176.600 0.296 0.000 0.983 310 E CA 0.760 57.274 56.400 0.189 0.000 0.818 310 E CB -0.274 29.483 29.700 0.095 0.000 0.758 310 E HN 0.621 nan 8.360 nan 0.000 0.467 311 F N 1.018 121.045 119.950 0.129 0.000 2.134 311 F HA -0.192 4.334 4.527 -0.002 0.000 0.299 311 F C 2.009 177.871 175.800 0.103 0.000 1.097 311 F CA 1.294 59.358 58.000 0.107 0.000 1.264 311 F CB -0.182 38.870 39.000 0.086 0.000 1.001 311 F HN 0.155 nan 8.300 nan 0.000 0.479 312 L N -0.273 121.119 121.223 0.283 0.000 2.027 312 L HA -0.160 4.179 4.340 -0.002 0.000 0.206 312 L C 2.118 179.010 176.870 0.036 0.000 1.074 312 L CA 2.122 57.040 54.840 0.130 0.000 0.745 312 L CB -1.471 40.690 42.059 0.170 0.000 0.898 312 L HN 0.444 nan 8.230 nan 0.000 0.433 313 W N 0.911 122.172 121.300 -0.065 0.000 2.338 313 W HA -0.214 4.445 4.660 -0.002 0.000 0.304 313 W C 2.652 179.094 176.519 -0.127 0.000 1.212 313 W CA 2.234 59.528 57.345 -0.085 0.000 1.264 313 W CB -0.139 29.303 29.460 -0.031 0.000 1.142 313 W HN 0.054 nan 8.180 nan 0.000 0.512 314 R N -0.414 120.064 120.500 -0.036 0.000 2.073 314 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 314 R C 2.572 178.652 176.300 -0.367 0.000 1.134 314 R CA 1.549 57.481 56.100 -0.280 0.000 0.952 314 R CB -1.298 28.916 30.300 -0.143 0.000 0.850 314 R HN 0.379 nan 8.270 nan 0.000 0.433 315 G N 1.094 109.678 108.800 -0.360 0.000 2.418 315 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 315 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 315 G C 1.442 176.142 174.900 -0.334 0.000 1.158 315 G CA 0.471 45.360 45.100 -0.352 0.000 0.771 315 G HN 0.133 nan 8.290 nan 0.000 0.545 316 L N 0.507 121.511 121.223 -0.366 0.000 2.093 316 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 316 L C 2.615 179.235 176.870 -0.417 0.000 1.085 316 L CA 0.691 55.278 54.840 -0.422 0.000 0.755 316 L CB -0.389 41.379 42.059 -0.484 0.000 0.904 316 L HN 0.126 nan 8.230 nan 0.000 0.435 317 N N -0.314 118.089 118.700 -0.496 0.000 2.223 317 N HA -0.170 4.569 4.740 -0.002 0.000 0.185 317 N C 1.823 177.137 175.510 -0.328 0.000 1.016 317 N CA 0.941 53.709 53.050 -0.468 0.000 0.863 317 N CB -0.155 37.953 38.487 -0.631 0.000 0.983 317 N HN 0.363 nan 8.380 nan 0.000 0.429 318 Q N 0.328 119.945 119.800 -0.304 0.000 2.297 318 Q HA 0.085 4.424 4.340 -0.002 0.000 0.204 318 Q C 0.404 176.271 176.000 -0.221 0.000 0.962 318 Q CA 0.259 55.921 55.803 -0.235 0.000 0.879 318 Q CB 0.013 28.623 28.738 -0.214 0.000 0.947 318 Q HN 0.424 nan 8.270 nan 0.000 0.462 319 L N 3.734 124.807 121.223 -0.250 0.000 2.319 319 L HA 0.080 4.418 4.340 -0.002 0.000 0.280 319 L C -1.030 175.666 176.870 -0.291 0.000 1.099 319 L CA -1.232 53.462 54.840 -0.243 0.000 0.828 319 L CB 0.497 42.414 42.059 -0.235 0.000 1.150 319 L HN -0.044 nan 8.230 nan 0.000 0.442 320 P HA -0.158 nan 4.420 nan 0.000 0.220 320 P C 0.673 177.644 177.300 -0.549 0.000 1.148 320 P CA 1.508 64.329 63.100 -0.465 0.000 0.803 320 P CB 0.136 31.483 31.700 -0.588 0.000 0.782 321 H N -1.698 117.282 119.070 -0.150 0.000 2.542 321 H HA 0.285 4.840 4.556 -0.002 0.000 0.283 321 H C 0.149 175.237 175.328 -0.399 0.000 1.059 321 H CA -0.577 55.364 56.048 -0.177 0.000 1.162 321 H CB 0.364 30.108 29.762 -0.030 0.000 1.539 321 H HN -0.090 nan 8.280 nan 0.000 0.543 322 V N 0.963 120.584 119.914 -0.489 0.000 2.581 322 V HA 0.249 4.368 4.120 -0.002 0.000 0.303 322 V C -0.557 175.113 176.094 -0.707 0.000 1.041 322 V CA -0.821 61.217 62.300 -0.437 0.000 0.907 322 V CB 1.502 33.124 31.823 -0.335 0.000 0.994 322 V HN 0.453 nan 8.190 nan 0.000 0.442 323 H N 1.672 120.781 119.070 0.064 0.000 2.970 323 H HA 0.395 4.950 4.556 -0.002 0.000 0.315 323 H C -0.566 174.815 175.328 0.087 0.000 0.992 323 H CA -0.599 55.468 56.048 0.033 0.000 1.363 323 H CB 1.080 30.868 29.762 0.043 0.000 1.532 323 H HN 0.691 nan 8.280 nan 0.000 0.514 324 C N 3.780 123.151 119.300 0.118 0.000 2.662 324 C HA 0.014 4.473 4.460 -0.002 0.000 0.420 324 C C 2.211 177.327 174.990 0.209 0.000 1.314 324 C CA -0.307 58.825 59.018 0.190 0.000 1.963 324 C CB -0.307 27.515 27.740 0.137 0.000 2.686 324 C HN 0.895 nan 8.230 nan 0.000 0.609 325 L N 2.264 123.603 121.223 0.195 0.000 2.093 325 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 325 L C 1.606 178.569 176.870 0.154 0.000 1.085 325 L CA 1.051 55.967 54.840 0.128 0.000 0.755 325 L CB -0.774 41.322 42.059 0.061 0.000 0.904 325 L HN 0.820 nan 8.230 nan 0.000 0.435 326 A N 0.153 123.111 122.820 0.230 0.000 2.366 326 A HA 0.335 4.654 4.320 -0.002 0.000 0.272 326 A C 1.103 178.931 177.584 0.406 0.000 1.135 326 A CA -0.020 52.148 52.037 0.219 0.000 0.804 326 A CB 0.283 19.330 19.000 0.078 0.000 1.064 326 A HN 0.364 nan 8.150 nan 0.000 0.499 327 T N -0.628 114.089 114.554 0.271 0.000 3.107 327 T HA 0.265 4.614 4.350 -0.002 0.000 0.249 327 T C 0.668 175.627 174.700 0.432 0.000 1.096 327 T CA 0.549 62.855 62.100 0.343 0.000 1.012 327 T CB -0.086 68.888 68.868 0.176 0.000 0.977 327 T HN 0.381 nan 8.240 nan 0.000 0.527 328 S N 0.610 116.419 115.700 0.182 0.000 2.634 328 S HA 0.769 5.238 4.470 -0.002 0.000 0.296 328 S C -0.047 174.058 174.600 -0.824 0.000 1.104 328 S CA -0.847 57.297 58.200 -0.094 0.000 0.920 328 S CB 1.560 64.715 63.200 -0.076 0.000 1.111 328 S HN 0.638 nan 8.310 nan 0.000 0.493 329 A N 2.431 124.611 122.820 -1.066 0.000 2.587 329 A HA 0.351 4.670 4.320 -0.002 0.000 0.233 329 A C -2.454 174.643 177.584 -0.813 0.000 1.049 329 A CA -0.387 50.867 52.037 -1.305 0.000 0.754 329 A CB -0.994 17.647 19.000 -0.598 0.000 0.977 329 A HN 0.472 nan 8.150 nan 0.000 0.509 330 P HA 0.069 nan 4.420 nan 0.000 0.266 330 P C 0.141 177.297 177.300 -0.240 0.000 1.195 330 P CA 0.175 63.045 63.100 -0.382 0.000 0.768 330 P CB 0.387 31.940 31.700 -0.245 0.000 0.838 331 Q N 0.907 120.618 119.800 -0.149 0.000 2.425 331 Q HA 0.255 4.594 4.340 -0.002 0.000 0.204 331 Q C 0.603 176.602 176.000 -0.002 0.000 0.933 331 Q CA 0.293 56.056 55.803 -0.066 0.000 0.939 331 Q CB 0.266 28.981 28.738 -0.038 0.000 1.044 331 Q HN 0.552 nan 8.270 nan 0.000 0.513 332 A N -0.714 122.067 122.820 -0.065 0.000 3.742 332 A HA 0.607 4.926 4.320 -0.002 0.000 0.282 332 A C 0.529 178.036 177.584 -0.127 0.000 1.117 332 A CA -0.036 51.957 52.037 -0.073 0.000 0.624 332 A CB -0.259 18.661 19.000 -0.133 0.000 1.548 332 A HN 0.065 nan 8.150 nan 0.000 0.723 333 G N -0.349 108.330 108.800 -0.201 0.000 3.042 333 G HA2 0.421 4.380 3.960 -0.002 0.000 0.212 333 G HA3 0.421 4.380 3.960 -0.002 0.000 0.212 333 G C 0.190 175.196 174.900 0.176 0.000 1.166 333 G CA 0.093 45.184 45.100 -0.015 0.000 0.767 333 G HN 0.374 nan 8.290 nan 0.000 0.546 334 L N 1.413 122.700 121.223 0.105 0.000 2.292 334 L HA 0.469 4.807 4.340 -0.002 0.000 0.284 334 L C -0.728 176.215 176.870 0.121 0.000 1.065 334 L CA -0.638 54.301 54.840 0.166 0.000 0.806 334 L CB 2.028 44.166 42.059 0.132 0.000 1.175 334 L HN -0.214 nan 8.230 nan 0.000 0.431 335 V N 2.257 122.271 119.914 0.167 0.000 2.419 335 V HA 0.289 4.408 4.120 -0.002 0.000 0.287 335 V C -0.130 176.100 176.094 0.228 0.000 1.017 335 V CA -0.409 62.012 62.300 0.202 0.000 0.844 335 V CB 1.526 33.497 31.823 0.247 0.000 1.011 335 V HN 0.779 nan 8.190 nan 0.000 0.429 336 S N 5.316 121.106 115.700 0.150 0.000 2.565 336 S HA 0.942 5.411 4.470 -0.002 0.000 0.290 336 S C -0.599 174.076 174.600 0.126 0.000 1.150 336 S CA -0.459 57.748 58.200 0.011 0.000 1.058 336 S CB 1.318 64.457 63.200 -0.101 0.000 1.032 336 S HN 0.729 nan 8.310 nan 0.000 0.510 337 F N -1.288 118.597 119.950 -0.109 0.000 2.741 337 F HA 0.738 5.264 4.527 -0.002 0.000 0.311 337 F C -0.454 175.234 175.800 -0.186 0.000 1.149 337 F CA -1.109 56.832 58.000 -0.098 0.000 0.930 337 F CB 0.774 39.722 39.000 -0.087 0.000 1.312 337 F HN 0.530 nan 8.300 nan 0.000 0.450 338 T N -0.579 114.032 114.554 0.095 0.000 2.950 338 T HA 0.851 5.200 4.350 -0.002 0.000 0.288 338 T C -1.278 173.598 174.700 0.293 0.000 1.035 338 T CA -0.854 61.290 62.100 0.073 0.000 1.028 338 T CB 1.790 70.789 68.868 0.217 0.000 1.109 338 T HN 0.790 nan 8.240 nan 0.000 0.514 339 V N 1.623 121.784 119.914 0.413 0.000 2.531 339 V HA 0.404 4.523 4.120 -0.002 0.000 0.301 339 V C -0.686 175.510 176.094 0.170 0.000 1.034 339 V CA -0.897 61.543 62.300 0.234 0.000 0.865 339 V CB 1.685 33.603 31.823 0.158 0.000 0.995 339 V HN 1.049 nan 8.190 nan 0.000 0.424 340 D N 3.325 123.820 120.400 0.159 0.000 2.402 340 D HA 0.457 5.096 4.640 -0.002 0.000 0.235 340 D C -0.210 176.117 176.300 0.045 0.000 1.226 340 D CA 0.768 54.847 54.000 0.131 0.000 0.918 340 D CB 0.766 41.705 40.800 0.232 0.000 1.043 340 D HN 0.653 nan 8.370 nan 0.000 0.506 341 S N 3.139 118.838 115.700 -0.001 0.000 2.547 341 S HA 0.492 4.960 4.470 -0.002 0.000 0.270 341 S C -2.273 172.302 174.600 -0.042 0.000 1.150 341 S CA -1.020 57.174 58.200 -0.009 0.000 0.850 341 S CB 1.478 64.698 63.200 0.033 0.000 1.118 341 S HN 0.120 nan 8.310 nan 0.000 0.461 342 P HA 0.191 nan 4.420 nan 0.000 0.233 342 P C 1.208 178.481 177.300 -0.045 0.000 1.167 342 P CA 0.415 63.494 63.100 -0.036 0.000 0.770 342 P CB 0.082 31.770 31.700 -0.020 0.000 0.837 343 L N -1.827 119.373 121.223 -0.037 0.000 2.056 343 L HA 0.069 4.408 4.340 -0.002 0.000 0.207 343 L C 1.072 177.879 176.870 -0.105 0.000 1.078 343 L CA 0.981 55.792 54.840 -0.048 0.000 0.749 343 L CB -1.199 40.853 42.059 -0.010 0.000 0.901 343 L HN 0.109 nan 8.230 nan 0.000 0.433 344 G N -1.550 107.139 108.800 -0.186 0.000 2.788 344 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.686 344 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.686 344 G C -0.090 174.671 174.900 -0.232 0.000 1.147 344 G CA -0.217 44.733 45.100 -0.250 0.000 0.755 344 G HN 0.371 nan 8.290 nan 0.000 0.634 345 H N 0.678 119.665 119.070 -0.138 0.000 2.387 345 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 345 H C 2.687 177.921 175.328 -0.158 0.000 1.099 345 H CA 1.644 57.585 56.048 -0.179 0.000 1.315 345 H CB 0.258 29.908 29.762 -0.187 0.000 1.380 345 H HN 0.478 nan 8.280 nan 0.000 0.513 346 R N 1.047 121.541 120.500 -0.010 0.000 2.073 346 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 346 R C 2.386 178.664 176.300 -0.036 0.000 1.134 346 R CA 1.197 57.283 56.100 -0.024 0.000 0.952 346 R CB -0.269 30.019 30.300 -0.020 0.000 0.850 346 R HN 0.337 nan 8.270 nan 0.000 0.433 347 A N 1.100 123.892 122.820 -0.048 0.000 1.930 347 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 347 A C 2.178 179.729 177.584 -0.056 0.000 1.175 347 A CA 1.197 53.212 52.037 -0.036 0.000 0.627 347 A CB -0.406 18.576 19.000 -0.029 0.000 0.815 347 A HN 0.357 nan 8.150 nan 0.000 0.443 348 I N -0.556 119.926 120.570 -0.148 0.000 2.252 348 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 348 I C 2.282 178.305 176.117 -0.156 0.000 1.102 348 I CA 0.979 62.096 61.300 -0.305 0.000 1.385 348 I CB -0.278 37.385 38.000 -0.560 0.000 1.064 348 I HN 0.139 nan 8.210 nan 0.000 0.414 349 V N 0.590 120.441 119.914 -0.106 0.000 2.407 349 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 349 V C 2.461 178.535 176.094 -0.034 0.000 1.055 349 V CA 2.014 64.275 62.300 -0.065 0.000 1.049 349 V CB -0.643 31.143 31.823 -0.061 0.000 0.662 349 V HN 0.524 nan 8.190 nan 0.000 0.455 350 Q N 0.090 119.878 119.800 -0.019 0.000 2.119 350 Q HA -0.266 4.073 4.340 -0.002 0.000 0.201 350 Q C 2.248 178.254 176.000 0.010 0.000 0.972 350 Q CA 1.828 57.630 55.803 -0.001 0.000 0.847 350 Q CB -0.056 28.687 28.738 0.009 0.000 0.903 350 Q HN 0.479 nan 8.270 nan 0.000 0.433 351 K N 0.434 120.859 120.400 0.041 0.000 2.097 351 K HA -0.077 4.241 4.320 -0.002 0.000 0.205 351 K C 1.865 178.513 176.600 0.079 0.000 1.050 351 K CA 1.185 57.529 56.287 0.094 0.000 0.938 351 K CB -0.289 32.341 32.500 0.217 0.000 0.718 351 K HN 0.289 nan 8.250 nan 0.000 0.442 352 L N 0.305 121.566 121.223 0.063 0.000 2.046 352 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 352 L C 2.506 179.318 176.870 -0.096 0.000 1.077 352 L CA 1.721 56.574 54.840 0.022 0.000 0.747 352 L CB -0.429 41.641 42.059 0.018 0.000 0.896 352 L HN 0.388 nan 8.230 nan 0.000 0.432 353 E N 0.089 120.203 120.200 -0.144 0.000 2.150 353 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 353 E C 1.955 178.442 176.600 -0.188 0.000 0.985 353 E CA 0.835 57.054 56.400 -0.303 0.000 0.814 353 E CB 0.176 29.771 29.700 -0.174 0.000 0.752 353 E HN 0.322 nan 8.360 nan 0.000 0.466 354 E N 0.410 120.572 120.200 -0.064 0.000 2.267 354 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 354 E C 1.378 177.974 176.600 -0.006 0.000 0.998 354 E CA 0.988 57.380 56.400 -0.013 0.000 0.830 354 E CB 0.003 29.712 29.700 0.014 0.000 0.751 354 E HN 0.508 nan 8.360 nan 0.000 0.491 355 Q N -0.203 119.585 119.800 -0.020 0.000 2.246 355 Q HA 0.181 4.520 4.340 -0.002 0.000 0.202 355 Q C -0.356 175.659 176.000 0.025 0.000 0.883 355 Q CA -0.218 55.601 55.803 0.026 0.000 0.952 355 Q CB 0.383 29.148 28.738 0.044 0.000 1.078 355 Q HN 0.110 nan 8.270 nan 0.000 0.493 356 R N 0.265 120.708 120.500 -0.094 0.000 3.525 356 R HA -0.180 4.159 4.340 -0.002 0.000 0.276 356 R C -0.836 175.389 176.300 -0.125 0.000 1.116 356 R CA 0.558 56.582 56.100 -0.126 0.000 0.745 356 R CB -2.207 28.196 30.300 0.172 0.000 1.185 356 R HN 0.287 nan 8.270 nan 0.000 0.454 357 I N 0.918 121.328 120.570 -0.267 0.000 2.362 357 I HA 0.257 4.426 4.170 -0.002 0.000 0.289 357 I C -0.209 175.771 176.117 -0.230 0.000 0.994 357 I CA -0.757 60.534 61.300 -0.016 0.000 1.158 357 I CB 0.996 39.044 38.000 0.081 0.000 1.315 357 I HN -0.056 nan 8.210 nan 0.000 0.451 358 Y N 7.088 127.490 120.300 0.171 0.000 2.402 358 Y HA 0.574 5.123 4.550 -0.002 0.000 0.332 358 Y C -0.340 175.548 175.900 -0.020 0.000 0.960 358 Y CA -0.591 57.537 58.100 0.047 0.000 1.228 358 Y CB 0.971 39.431 38.460 0.001 0.000 1.120 358 Y HN 0.386 nan 8.280 nan 0.000 0.491 359 L N 3.040 124.315 121.223 0.087 0.000 2.194 359 L HA 0.716 5.055 4.340 -0.002 0.000 0.248 359 L C -0.628 176.239 176.870 -0.004 0.000 1.071 359 L CA -1.239 53.622 54.840 0.034 0.000 0.901 359 L CB 1.959 44.029 42.059 0.018 0.000 1.497 359 L HN 0.588 nan 8.230 nan 0.000 0.442 360 R N -1.625 118.848 120.500 -0.045 0.000 2.725 360 R HA 0.762 5.100 4.340 -0.002 0.000 0.277 360 R C -1.419 174.809 176.300 -0.119 0.000 0.987 360 R CA -0.553 55.520 56.100 -0.046 0.000 0.901 360 R CB 1.467 31.769 30.300 0.003 0.000 1.207 360 R HN 0.456 nan 8.270 nan 0.000 0.463 361 T N 3.278 117.775 114.554 -0.094 0.000 2.897 361 T HA 0.348 4.697 4.350 -0.002 0.000 0.294 361 T C 0.107 174.710 174.700 -0.162 0.000 1.004 361 T CA -0.300 61.717 62.100 -0.138 0.000 1.106 361 T CB 0.524 69.349 68.868 -0.072 0.000 0.949 361 T HN 0.304 nan 8.240 nan 0.000 0.520 362 I N 2.209 122.634 120.570 -0.243 0.000 2.404 362 I HA 0.355 4.523 4.170 -0.002 0.000 0.293 362 I C 1.116 177.092 176.117 -0.235 0.000 0.992 362 I CA -0.814 60.289 61.300 -0.328 0.000 1.149 362 I CB 1.258 38.992 38.000 -0.442 0.000 1.315 362 I HN 0.775 nan 8.210 nan 0.000 0.446 363 A N 4.486 127.185 122.820 -0.203 0.000 1.930 363 A HA -0.040 4.278 4.320 -0.002 0.000 0.215 363 A C 0.482 177.991 177.584 -0.125 0.000 1.176 363 A CA 1.146 53.115 52.037 -0.114 0.000 0.632 363 A CB -0.095 18.875 19.000 -0.050 0.000 0.819 363 A HN 0.720 nan 8.150 nan 0.000 0.445 364 D N -0.942 119.349 120.400 -0.182 0.000 2.616 364 D HA 0.397 5.035 4.640 -0.002 0.000 0.238 364 D C -2.965 173.207 176.300 -0.213 0.000 1.354 364 D CA -1.548 52.358 54.000 -0.157 0.000 0.970 364 D CB 2.028 42.761 40.800 -0.112 0.000 1.369 364 D HN 0.029 nan 8.370 nan 0.000 0.585 365 P HA 0.154 nan 4.420 nan 0.000 0.272 365 P C -0.327 176.889 177.300 -0.140 0.000 1.240 365 P CA -0.400 62.622 63.100 -0.131 0.000 0.791 365 P CB 0.654 32.291 31.700 -0.105 0.000 0.978 366 D N 0.737 121.092 120.400 -0.075 0.000 2.346 366 D HA 0.167 4.806 4.640 -0.002 0.000 0.267 366 D C -0.137 176.151 176.300 -0.021 0.000 1.320 366 D CA 0.056 54.046 54.000 -0.016 0.000 0.951 366 D CB -0.829 39.995 40.800 0.039 0.000 1.079 366 D HN 0.515 nan 8.370 nan 0.000 0.509 367 C N 2.299 121.458 119.300 -0.235 0.000 3.266 367 C HA 0.686 5.145 4.460 -0.002 0.000 0.369 367 C C -0.808 173.731 174.990 -0.752 0.000 1.580 367 C CA -1.074 57.554 59.018 -0.650 0.000 1.165 367 C CB 0.292 27.766 27.740 -0.443 0.000 1.835 367 C HN 0.452 nan 8.230 nan 0.000 0.433 368 I N 1.328 121.312 120.570 -0.978 0.000 2.509 368 I HA 0.623 4.792 4.170 -0.002 0.000 0.293 368 I C -0.134 175.479 176.117 -0.840 0.000 1.020 368 I CA -0.445 60.320 61.300 -0.892 0.000 1.088 368 I CB 1.669 39.009 38.000 -1.101 0.000 1.267 368 I HN 0.729 nan 8.210 nan 0.000 0.430 369 R N 4.411 124.644 120.500 -0.446 0.000 2.534 369 R HA 0.825 5.164 4.340 -0.002 0.000 0.301 369 R C -1.357 174.919 176.300 -0.040 0.000 0.961 369 R CA -0.480 55.493 56.100 -0.212 0.000 0.871 369 R CB 1.901 32.118 30.300 -0.138 0.000 1.170 369 R HN 0.785 nan 8.270 nan 0.000 0.446 370 A N 3.308 126.189 122.820 0.103 0.000 2.350 370 A HA 0.590 4.908 4.320 -0.002 0.000 0.324 370 A C -1.022 176.732 177.584 0.284 0.000 1.118 370 A CA -0.627 51.516 52.037 0.177 0.000 0.783 370 A CB 1.148 20.191 19.000 0.072 0.000 1.236 370 A HN 0.813 nan 8.150 nan 0.000 0.457 371 C N 1.476 121.021 119.300 0.407 0.000 2.319 371 C HA 0.579 5.037 4.460 -0.002 0.000 0.323 371 C C -0.009 175.373 174.990 0.653 0.000 1.277 371 C CA -0.763 58.559 59.018 0.507 0.000 1.517 371 C CB -0.411 27.548 27.740 0.365 0.000 2.206 371 C HN 0.797 nan 8.230 nan 0.000 0.486 372 C N 2.811 122.444 119.300 0.555 0.000 2.303 372 C HA 0.539 4.998 4.460 -0.002 0.000 0.326 372 C C 0.305 175.432 174.990 0.228 0.000 1.285 372 C CA -0.266 58.991 59.018 0.399 0.000 1.675 372 C CB -0.666 27.293 27.740 0.365 0.000 2.289 372 C HN 0.985 nan 8.230 nan 0.000 0.512 373 H N 0.057 118.955 119.070 -0.287 0.000 2.630 373 H HA 0.335 4.889 4.556 -0.002 0.000 0.343 373 H C 0.647 175.816 175.328 -0.265 0.000 1.232 373 H CA -0.746 55.058 56.048 -0.407 0.000 1.294 373 H CB 0.953 29.905 29.762 -1.351 0.000 1.746 373 H HN 0.763 nan 8.280 nan 0.000 0.593 374 Y N 0.579 120.976 120.300 0.161 0.000 2.497 374 Y HA -0.039 4.509 4.550 -0.002 0.000 0.292 374 Y C 1.480 177.299 175.900 -0.136 0.000 1.137 374 Y CA 0.979 59.070 58.100 -0.015 0.000 1.285 374 Y CB -0.618 37.846 38.460 0.006 0.000 0.991 374 Y HN 0.473 nan 8.280 nan 0.000 0.556 375 I N -1.593 118.556 120.570 -0.701 0.000 3.684 375 I HA 0.191 4.360 4.170 -0.002 0.000 0.304 375 I C 0.228 176.175 176.117 -0.283 0.000 1.278 375 I CA -0.104 60.878 61.300 -0.530 0.000 1.272 375 I CB -0.487 36.984 38.000 -0.882 0.000 1.029 375 I HN -0.049 nan 8.210 nan 0.000 0.458 376 T N 3.035 117.451 114.554 -0.230 0.000 2.919 376 T HA 0.220 4.569 4.350 -0.002 0.000 0.302 376 T C -0.154 174.522 174.700 -0.041 0.000 1.031 376 T CA -0.101 61.936 62.100 -0.104 0.000 1.127 376 T CB 0.830 69.674 68.868 -0.041 0.000 0.952 376 T HN 0.530 nan 8.240 nan 0.000 0.540 377 D N 0.744 121.136 120.400 -0.014 0.000 2.497 377 D HA 0.298 4.936 4.640 -0.002 0.000 0.243 377 D C 0.771 177.071 176.300 -0.001 0.000 1.039 377 D CA -0.907 53.081 54.000 -0.019 0.000 1.052 377 D CB 0.691 41.479 40.800 -0.021 0.000 1.344 377 D HN 0.398 nan 8.370 nan 0.000 0.553 378 E N -0.569 119.569 120.200 -0.105 0.000 2.110 378 E HA -0.223 4.125 4.350 -0.002 0.000 0.193 378 E C 1.504 178.145 176.600 0.068 0.000 0.988 378 E CA 1.321 57.626 56.400 -0.159 0.000 0.804 378 E CB 0.089 29.536 29.700 -0.422 0.000 0.745 378 E HN 0.716 nan 8.360 nan 0.000 0.458 379 E N 1.162 121.402 120.200 0.066 0.000 2.077 379 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 379 E C 1.667 178.384 176.600 0.195 0.000 0.989 379 E CA 1.365 57.835 56.400 0.116 0.000 0.800 379 E CB 0.057 29.797 29.700 0.067 0.000 0.746 379 E HN 0.266 nan 8.360 nan 0.000 0.452 380 E N 0.434 120.751 120.200 0.195 0.000 2.051 380 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 380 E C 2.247 179.152 176.600 0.509 0.000 0.991 380 E CA 1.469 58.051 56.400 0.302 0.000 0.799 380 E CB -0.148 29.646 29.700 0.156 0.000 0.748 380 E HN 0.412 nan 8.360 nan 0.000 0.449 381 I N 1.632 122.504 120.570 0.504 0.000 2.226 381 I HA -0.265 3.903 4.170 -0.002 0.000 0.245 381 I C 1.972 178.280 176.117 0.318 0.000 1.100 381 I CA 0.776 62.374 61.300 0.497 0.000 1.374 381 I CB -0.293 38.023 38.000 0.526 0.000 1.057 381 I HN 0.094 nan 8.210 nan 0.000 0.413 382 N N -0.126 118.769 118.700 0.324 0.000 2.244 382 N HA -0.224 4.515 4.740 -0.002 0.000 0.183 382 N C 1.827 177.451 175.510 0.190 0.000 1.016 382 N CA 1.240 54.428 53.050 0.231 0.000 0.866 382 N CB -0.469 38.159 38.487 0.236 0.000 0.980 382 N HN 0.438 nan 8.380 nan 0.000 0.430 383 H N 0.710 119.869 119.070 0.149 0.000 2.363 383 H HA 0.018 4.573 4.556 -0.002 0.000 0.301 383 H C 1.945 177.340 175.328 0.111 0.000 1.074 383 H CA 0.930 57.052 56.048 0.124 0.000 1.354 383 H CB -0.334 29.515 29.762 0.144 0.000 1.397 383 H HN 0.085 nan 8.280 nan 0.000 0.516 384 L N 0.155 121.436 121.223 0.096 0.000 2.017 384 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 384 L C 2.023 178.831 176.870 -0.104 0.000 1.073 384 L CA 1.576 56.397 54.840 -0.031 0.000 0.745 384 L CB -0.870 41.130 42.059 -0.098 0.000 0.894 384 L HN 0.372 nan 8.230 nan 0.000 0.432 385 L N -0.337 120.837 121.223 -0.081 0.000 2.042 385 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 385 L C 2.749 179.562 176.870 -0.095 0.000 1.076 385 L CA 1.313 56.085 54.840 -0.113 0.000 0.749 385 L CB -1.092 40.911 42.059 -0.093 0.000 0.893 385 L HN 0.419 nan 8.230 nan 0.000 0.432 386 A N 0.116 122.889 122.820 -0.079 0.000 1.883 386 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 386 A C 2.354 179.868 177.584 -0.116 0.000 1.186 386 A CA 1.609 53.596 52.037 -0.083 0.000 0.624 386 A CB -0.399 18.568 19.000 -0.055 0.000 0.822 386 A HN 0.297 nan 8.150 nan 0.000 0.444 387 R N -0.338 120.064 120.500 -0.163 0.000 2.115 387 R HA 0.092 4.430 4.340 -0.002 0.000 0.226 387 R C 1.988 178.272 176.300 -0.027 0.000 1.100 387 R CA 0.897 56.918 56.100 -0.132 0.000 0.980 387 R CB -1.178 29.035 30.300 -0.146 0.000 0.875 387 R HN 0.571 nan 8.270 nan 0.000 0.445 388 L N 0.741 121.991 121.223 0.045 0.000 2.201 388 L HA -0.028 4.311 4.340 -0.002 0.000 0.212 388 L C 2.401 179.355 176.870 0.141 0.000 1.105 388 L CA 0.951 55.918 54.840 0.211 0.000 0.775 388 L CB -0.554 41.526 42.059 0.034 0.000 0.913 388 L HN 0.129 nan 8.230 nan 0.000 0.440 389 A N -0.375 122.440 122.820 -0.008 0.000 2.076 389 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 389 A C 1.787 179.350 177.584 -0.035 0.000 1.160 389 A CA 1.770 53.792 52.037 -0.026 0.000 0.653 389 A CB -0.376 18.587 19.000 -0.060 0.000 0.801 389 A HN 0.387 nan 8.150 nan 0.000 0.455 390 D N -1.170 119.137 120.400 -0.154 0.000 2.323 390 D HA 0.063 4.702 4.640 -0.002 0.000 0.209 390 D C -0.137 175.988 176.300 -0.291 0.000 0.973 390 D CA 0.297 54.136 54.000 -0.268 0.000 0.874 390 D CB -0.083 40.472 40.800 -0.407 0.000 0.930 390 D HN 0.476 nan 8.370 nan 0.000 0.521 391 F N 0.753 120.700 119.950 -0.005 0.000 2.443 391 F HA 0.465 4.990 4.527 -0.002 0.000 0.353 391 F C 1.356 177.134 175.800 -0.036 0.000 1.101 391 F CA -0.055 57.936 58.000 -0.015 0.000 1.226 391 F CB 1.540 40.544 39.000 0.007 0.000 1.140 391 F HN -0.231 nan 8.300 nan 0.000 0.557 392 G N 2.704 111.525 108.800 0.036 0.000 2.646 392 G HA2 0.565 4.524 3.960 -0.002 0.000 0.291 392 G HA3 0.565 4.524 3.960 -0.002 0.000 0.291 392 G C -3.209 171.541 174.900 -0.249 0.000 1.445 392 G CA -1.241 43.674 45.100 -0.307 0.000 0.814 392 G HN 0.323 nan 8.290 nan 0.000 0.495 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 393 P CB 0.000 31.634 31.700 -0.111 0.000 0.726