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 3jts_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SMSRPGRWEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WVEQEGPEYW DRETRNMKAE TQNAPVNLRN LRGYYNQSEA GSHTIQRMYG DATA SEQUENCE cDLGPDGRLL RGYHQSAYDG KDYIALNEDL RSWTAADMAA QNTQRKWEAA DATA SEQUENCE GEAEQHRTYL EGEcLEWLRR YLENGKETLQ RADPPKTHVT HHPVSDQEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGKEQRYTcH VQHEGLREPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.600 174.900 -0.500 0.000 0.946 1 G CA 0.000 44.941 45.100 -0.264 0.000 0.502 2 S N 1.440 116.912 115.700 -0.379 0.000 2.510 2 S HA 0.491 4.966 4.470 0.007 0.000 0.279 2 S C 0.158 174.498 174.600 -0.433 0.000 1.284 2 S CA -0.308 57.710 58.200 -0.303 0.000 1.059 2 S CB 0.009 63.118 63.200 -0.152 0.000 0.901 2 S HN 0.527 nan 8.310 nan 0.000 0.491 3 H N 1.462 120.541 119.070 0.015 0.000 2.797 3 H HA 0.752 5.312 4.556 0.007 0.000 0.362 3 H C -0.251 175.110 175.328 0.055 0.000 1.183 3 H CA -0.628 55.440 56.048 0.034 0.000 1.197 3 H CB 1.757 31.538 29.762 0.031 0.000 1.835 3 H HN 0.720 nan 8.280 nan 0.000 0.567 4 S N 0.476 116.315 115.700 0.232 0.000 2.597 4 S HA 0.431 4.905 4.470 0.007 0.000 0.274 4 S C -1.183 173.538 174.600 0.202 0.000 1.132 4 S CA -1.019 57.288 58.200 0.180 0.000 0.835 4 S CB 2.054 65.335 63.200 0.135 0.000 1.092 4 S HN 0.602 nan 8.310 nan 0.000 0.457 5 M N 2.307 122.027 119.600 0.199 0.000 2.326 5 M HA 0.658 5.143 4.480 0.007 0.000 0.306 5 M C -1.596 174.780 176.300 0.126 0.000 1.054 5 M CA -0.381 55.059 55.300 0.234 0.000 0.922 5 M CB 1.520 34.311 32.600 0.319 0.000 1.632 5 M HN 0.851 nan 8.290 nan 0.000 0.436 6 R N 3.220 123.725 120.500 0.008 0.000 2.808 6 R HA 0.546 4.891 4.340 0.007 0.000 0.272 6 R C -1.996 173.966 176.300 -0.564 0.000 0.995 6 R CA -0.635 55.296 56.100 -0.282 0.000 0.917 6 R CB 1.788 31.841 30.300 -0.411 0.000 1.217 6 R HN 0.707 nan 8.270 nan 0.000 0.471 7 Y N 0.250 120.094 120.300 -0.761 0.000 2.485 7 Y HA 0.523 5.078 4.550 0.007 0.000 0.345 7 Y C -0.454 174.924 175.900 -0.869 0.000 0.998 7 Y CA -0.716 56.997 58.100 -0.645 0.000 1.059 7 Y CB 1.762 39.709 38.460 -0.856 0.000 1.234 7 Y HN 0.348 nan 8.280 nan 0.000 0.461 8 F N 2.784 122.775 119.950 0.068 0.000 2.434 8 F HA 0.396 4.927 4.527 0.007 0.000 0.355 8 F C -1.217 174.765 175.800 0.304 0.000 1.115 8 F CA -1.245 56.803 58.000 0.080 0.000 1.010 8 F CB 0.607 39.627 39.000 0.034 0.000 1.234 8 F HN 0.279 nan 8.300 nan 0.000 0.439 9 Y N 1.400 121.799 120.300 0.165 0.000 2.335 9 Y HA 0.469 5.023 4.550 0.007 0.000 0.339 9 Y C 0.351 176.311 175.900 0.100 0.000 0.987 9 Y CA -1.617 56.550 58.100 0.111 0.000 1.140 9 Y CB 1.754 40.411 38.460 0.329 0.000 1.173 9 Y HN 0.376 nan 8.280 nan 0.000 0.486 10 T N 2.873 117.464 114.554 0.062 0.000 2.912 10 T HA 0.295 4.649 4.350 0.007 0.000 0.326 10 T C -0.164 174.597 174.700 0.103 0.000 1.080 10 T CA -0.526 61.632 62.100 0.096 0.000 1.000 10 T CB 0.369 69.267 68.868 0.049 0.000 1.008 10 T HN 0.429 nan 8.240 nan 0.000 0.473 11 S N 3.757 119.619 115.700 0.270 0.000 2.475 11 S HA 0.560 5.035 4.470 0.007 0.000 0.281 11 S C -0.268 174.460 174.600 0.213 0.000 1.198 11 S CA -0.597 57.798 58.200 0.324 0.000 1.063 11 S CB 0.533 63.956 63.200 0.371 0.000 0.972 11 S HN 0.669 nan 8.310 nan 0.000 0.486 12 M N 4.174 123.882 119.600 0.179 0.000 2.067 12 M HA 0.263 4.748 4.480 0.007 0.000 0.286 12 M C -0.185 176.187 176.300 0.120 0.000 0.922 12 M CA -0.520 54.855 55.300 0.125 0.000 0.937 12 M CB 1.182 33.829 32.600 0.079 0.000 1.550 12 M HN 0.711 nan 8.290 nan 0.000 0.433 13 S N 4.923 120.700 115.700 0.128 0.000 2.572 13 S HA 0.467 4.941 4.470 0.007 0.000 0.279 13 S C -0.344 174.301 174.600 0.074 0.000 1.341 13 S CA -0.313 57.957 58.200 0.116 0.000 1.043 13 S CB 0.774 64.063 63.200 0.148 0.000 0.887 13 S HN 0.828 nan 8.310 nan 0.000 0.516 14 R N 1.865 122.405 120.500 0.067 0.000 2.625 14 R HA 0.354 4.698 4.340 0.007 0.000 0.286 14 R C -3.135 173.184 176.300 0.032 0.000 1.406 14 R CA -1.541 54.581 56.100 0.037 0.000 1.052 14 R CB 1.568 31.889 30.300 0.034 0.000 1.203 14 R HN 0.460 nan 8.270 nan 0.000 0.502 15 P HA 0.073 nan 4.420 nan 0.000 0.271 15 P C 0.732 178.023 177.300 -0.016 0.000 1.218 15 P CA 0.405 63.515 63.100 0.015 0.000 0.780 15 P CB 0.858 32.565 31.700 0.010 0.000 0.901 16 G N 0.768 109.555 108.800 -0.021 0.000 2.179 16 G HA2 -0.271 3.693 3.960 0.007 0.000 0.257 16 G HA3 -0.271 3.693 3.960 0.007 0.000 0.257 16 G C 0.170 174.979 174.900 -0.152 0.000 1.010 16 G CA 0.132 45.185 45.100 -0.078 0.000 0.736 16 G HN 0.699 nan 8.290 nan 0.000 0.513 17 R N -1.315 119.130 120.500 -0.092 0.000 2.514 17 R HA 0.521 4.865 4.340 0.007 0.000 0.296 17 R C 1.204 177.544 176.300 0.067 0.000 1.012 17 R CA -0.662 55.371 56.100 -0.112 0.000 0.897 17 R CB 0.243 30.518 30.300 -0.042 0.000 1.184 17 R HN 0.188 nan 8.270 nan 0.000 0.440 18 W N 1.783 123.091 121.300 0.014 0.000 2.288 18 W HA -0.306 4.360 4.660 0.009 0.000 0.346 18 W C 0.412 176.944 176.519 0.022 0.000 1.402 18 W CA 1.005 58.359 57.345 0.015 0.000 1.311 18 W CB 0.105 29.573 29.460 0.013 0.000 1.100 18 W HN 0.412 nan 8.180 nan 0.000 0.468 19 E N -0.720 119.664 120.200 0.307 0.000 2.263 19 E HA 0.219 4.573 4.350 0.007 0.000 0.264 19 E C -2.029 174.657 176.600 0.143 0.000 0.923 19 E CA -2.114 54.398 56.400 0.188 0.000 0.802 19 E CB 1.837 31.635 29.700 0.163 0.000 1.228 19 E HN -0.296 nan 8.360 nan 0.000 0.417 20 P HA 0.104 nan 4.420 nan 0.000 0.293 20 P C -0.672 176.710 177.300 0.137 0.000 1.298 20 P CA -0.385 62.790 63.100 0.124 0.000 0.757 20 P CB 0.679 32.459 31.700 0.133 0.000 1.262 21 R N 0.440 121.028 120.500 0.145 0.000 2.422 21 R HA 0.364 4.708 4.340 0.007 0.000 0.307 21 R C -1.471 174.955 176.300 0.211 0.000 1.004 21 R CA -0.759 55.430 56.100 0.147 0.000 0.882 21 R CB -0.051 30.299 30.300 0.083 0.000 1.164 21 R HN 0.419 nan 8.270 nan 0.000 0.489 22 F N 5.288 125.300 119.950 0.104 0.000 2.404 22 F HA 0.579 5.109 4.527 0.006 0.000 0.339 22 F C -0.547 175.342 175.800 0.148 0.000 1.105 22 F CA -0.642 57.433 58.000 0.125 0.000 1.087 22 F CB 0.778 39.858 39.000 0.134 0.000 1.143 22 F HN 0.382 nan 8.300 nan 0.000 0.491 23 I N 4.930 125.095 120.570 -0.675 0.000 2.607 23 I HA 0.597 4.772 4.170 0.007 0.000 0.290 23 I C -1.166 174.570 176.117 -0.635 0.000 1.129 23 I CA -0.856 60.170 61.300 -0.456 0.000 1.042 23 I CB 1.973 39.868 38.000 -0.175 0.000 1.242 23 I HN 0.752 nan 8.210 nan 0.000 0.421 24 A N 5.899 128.525 122.820 -0.324 0.000 2.393 24 A HA 0.904 5.228 4.320 0.007 0.000 0.306 24 A C -1.075 176.598 177.584 0.149 0.000 1.050 24 A CA -0.599 51.391 52.037 -0.079 0.000 0.724 24 A CB 1.866 20.751 19.000 -0.192 0.000 1.248 24 A HN 0.565 nan 8.150 nan 0.000 0.424 25 V N -0.195 119.893 119.914 0.291 0.000 2.638 25 V HA 0.918 5.042 4.120 0.007 0.000 0.306 25 V C 0.172 176.433 176.094 0.278 0.000 1.052 25 V CA -0.157 62.282 62.300 0.231 0.000 0.885 25 V CB 1.275 33.243 31.823 0.242 0.000 0.999 25 V HN 1.425 nan 8.190 nan 0.000 0.424 26 G N 2.764 111.470 108.800 -0.158 0.000 2.356 26 G HA2 0.657 4.621 3.960 0.007 0.000 0.322 26 G HA3 0.657 4.621 3.960 0.007 0.000 0.322 26 G C -1.731 172.820 174.900 -0.582 0.000 1.125 26 G CA -0.557 44.123 45.100 -0.700 0.000 0.885 26 G HN 0.664 nan 8.290 nan 0.000 0.467 27 Y N 0.909 121.143 120.300 -0.109 0.000 2.361 27 Y HA 0.396 4.951 4.550 0.007 0.000 0.337 27 Y C -0.123 176.060 175.900 0.472 0.000 0.965 27 Y CA -0.694 57.580 58.100 0.288 0.000 1.091 27 Y CB 2.790 41.428 38.460 0.297 0.000 1.182 27 Y HN 0.344 nan 8.280 nan 0.000 0.450 28 V N 5.382 125.698 119.914 0.670 0.000 2.318 28 V HA 0.228 4.353 4.120 0.007 0.000 0.271 28 V C -0.098 176.240 176.094 0.407 0.000 1.030 28 V CA -0.550 62.006 62.300 0.427 0.000 0.844 28 V CB 0.246 32.210 31.823 0.236 0.000 1.015 28 V HN 0.972 nan 8.190 nan 0.000 0.460 29 D N 3.486 124.088 120.400 0.337 0.000 3.608 29 D HA -0.238 4.406 4.640 0.007 0.000 0.152 29 D C 0.536 177.048 176.300 0.354 0.000 0.971 29 D CA 1.680 55.847 54.000 0.279 0.000 1.072 29 D CB -0.296 40.660 40.800 0.261 0.000 0.507 29 D HN 0.650 nan 8.370 nan 0.000 0.520 30 D N 0.823 121.422 120.400 0.331 0.000 2.370 30 D HA 0.114 4.759 4.640 0.007 0.000 0.230 30 D C -0.194 176.535 176.300 0.715 0.000 1.143 30 D CA 0.511 54.777 54.000 0.443 0.000 0.834 30 D CB 0.067 40.948 40.800 0.134 0.000 0.944 30 D HN 0.043 nan 8.370 nan 0.000 0.504 31 T N 0.981 115.918 114.554 0.639 0.000 2.772 31 T HA 0.158 4.512 4.350 0.007 0.000 0.288 31 T C 0.033 174.840 174.700 0.178 0.000 0.994 31 T CA -0.543 61.837 62.100 0.467 0.000 0.951 31 T CB 2.291 71.473 68.868 0.524 0.000 0.933 31 T HN -0.009 nan 8.240 nan 0.000 0.447 32 Q N 2.638 122.270 119.800 -0.280 0.000 2.332 32 Q HA 0.287 4.631 4.340 0.007 0.000 0.263 32 Q C -0.103 175.768 176.000 -0.215 0.000 0.979 32 Q CA 0.019 55.401 55.803 -0.703 0.000 0.885 32 Q CB 0.322 28.596 28.738 -0.773 0.000 1.218 32 Q HN 0.821 nan 8.270 nan 0.000 0.405 33 F N 2.090 121.832 119.950 -0.346 0.000 2.815 33 F HA 0.294 4.825 4.527 0.008 0.000 0.328 33 F C -0.405 175.262 175.800 -0.221 0.000 0.982 33 F CA -0.369 57.387 58.000 -0.406 0.000 1.154 33 F CB 0.178 38.787 39.000 -0.653 0.000 0.980 33 F HN 0.225 nan 8.300 nan 0.000 0.603 34 V N -0.354 119.161 119.914 -0.665 0.000 3.074 34 V HA 0.784 4.909 4.120 0.007 0.000 0.314 34 V C -0.848 175.160 176.094 -0.142 0.000 1.117 34 V CA -0.964 61.194 62.300 -0.235 0.000 1.014 34 V CB 1.985 33.736 31.823 -0.120 0.000 1.057 34 V HN 0.461 nan 8.190 nan 0.000 0.438 35 R N 1.627 122.144 120.500 0.028 0.000 2.561 35 R HA 0.530 4.874 4.340 0.007 0.000 0.266 35 R C -2.789 173.605 176.300 0.156 0.000 1.091 35 R CA -0.380 55.747 56.100 0.045 0.000 0.927 35 R CB 2.283 32.566 30.300 -0.029 0.000 1.240 35 R HN 0.932 nan 8.270 nan 0.000 0.449 36 F N 3.349 123.296 119.950 -0.006 0.000 2.557 36 F HA 0.410 4.941 4.527 0.007 0.000 0.316 36 F C -1.342 174.442 175.800 -0.026 0.000 1.141 36 F CA -0.647 57.359 58.000 0.009 0.000 0.922 36 F CB 1.755 40.790 39.000 0.058 0.000 1.194 36 F HN 0.407 nan 8.300 nan 0.000 0.443 37 D N 3.267 123.240 120.400 -0.712 0.000 2.469 37 D HA 0.148 4.793 4.640 0.007 0.000 0.251 37 D C 0.813 176.763 176.300 -0.584 0.000 1.173 37 D CA 0.151 53.880 54.000 -0.451 0.000 0.882 37 D CB 1.959 42.607 40.800 -0.252 0.000 1.129 37 D HN 0.616 nan 8.370 nan 0.000 0.549 38 S N 2.641 118.180 115.700 -0.267 0.000 2.423 38 S HA -0.230 4.245 4.470 0.007 0.000 0.238 38 S C 1.079 175.634 174.600 -0.075 0.000 1.028 38 S CA 1.157 59.329 58.200 -0.047 0.000 1.000 38 S CB 0.106 63.449 63.200 0.238 0.000 0.797 38 S HN 0.378 nan 8.310 nan 0.000 0.487 39 D N 2.233 122.581 120.400 -0.087 0.000 2.183 39 D HA 0.367 5.011 4.640 0.007 0.000 0.205 39 D C 1.236 177.482 176.300 -0.090 0.000 0.962 39 D CA 0.914 54.881 54.000 -0.055 0.000 0.849 39 D CB -0.688 40.090 40.800 -0.036 0.000 0.978 39 D HN 0.627 nan 8.370 nan 0.000 0.488 40 A N 0.519 123.247 122.820 -0.154 0.000 2.521 40 A HA 0.304 4.628 4.320 0.007 0.000 0.237 40 A C 1.526 179.037 177.584 -0.120 0.000 1.087 40 A CA 0.681 52.630 52.037 -0.146 0.000 0.777 40 A CB 0.195 19.076 19.000 -0.198 0.000 1.035 40 A HN 0.184 nan 8.150 nan 0.000 0.510 41 A N 0.296 123.061 122.820 -0.090 0.000 2.016 41 A HA 0.076 4.401 4.320 0.007 0.000 0.217 41 A C 2.389 179.935 177.584 -0.064 0.000 1.162 41 A CA 1.806 53.805 52.037 -0.063 0.000 0.662 41 A CB -0.808 18.163 19.000 -0.049 0.000 0.812 41 A HN 1.201 nan 8.150 nan 0.000 0.450 42 S N -1.316 114.331 115.700 -0.088 0.000 2.368 42 S HA -0.202 4.272 4.470 0.007 0.000 0.225 42 S C 1.113 175.692 174.600 -0.036 0.000 1.030 42 S CA 1.591 59.749 58.200 -0.070 0.000 0.999 42 S CB -0.291 62.856 63.200 -0.088 0.000 0.844 42 S HN 0.528 nan 8.310 nan 0.000 0.459 43 Q N -0.146 119.608 119.800 -0.077 0.000 2.468 43 Q HA -0.165 4.179 4.340 0.007 0.000 0.256 43 Q C -0.386 175.755 176.000 0.234 0.000 0.984 43 Q CA 1.172 56.995 55.803 0.033 0.000 1.110 43 Q CB -1.409 27.367 28.738 0.063 0.000 1.527 43 Q HN 0.698 nan 8.270 nan 0.000 0.535 44 R N -0.959 119.657 120.500 0.194 0.000 2.855 44 R HA 0.602 4.947 4.340 0.007 0.000 0.266 44 R C -0.080 176.470 176.300 0.417 0.000 1.034 44 R CA -1.305 54.981 56.100 0.310 0.000 0.944 44 R CB 0.653 31.041 30.300 0.147 0.000 1.219 44 R HN 0.047 nan 8.270 nan 0.000 0.474 45 M N 1.870 121.727 119.600 0.429 0.000 2.228 45 M HA 0.091 4.575 4.480 0.007 0.000 0.351 45 M C -0.746 175.729 176.300 0.292 0.000 1.233 45 M CA 1.043 56.608 55.300 0.441 0.000 1.129 45 M CB 0.421 33.302 32.600 0.468 0.000 1.604 45 M HN 0.367 nan 8.290 nan 0.000 0.457 46 E N 6.323 126.633 120.200 0.183 0.000 2.256 46 E HA 0.499 4.853 4.350 0.007 0.000 0.267 46 E C -2.567 174.035 176.600 0.003 0.000 0.892 46 E CA -2.207 54.146 56.400 -0.079 0.000 0.775 46 E CB 1.086 30.730 29.700 -0.094 0.000 1.207 46 E HN 0.473 nan 8.360 nan 0.000 0.420 47 P HA 0.093 nan 4.420 nan 0.000 0.268 47 P C -0.115 177.138 177.300 -0.079 0.000 1.204 47 P CA -0.188 62.919 63.100 0.012 0.000 0.768 47 P CB 0.954 32.590 31.700 -0.107 0.000 0.842 48 R N 1.310 121.747 120.500 -0.106 0.000 2.509 48 R HA 0.506 4.850 4.340 0.007 0.000 0.297 48 R C -0.003 176.169 176.300 -0.214 0.000 0.951 48 R CA -0.370 55.637 56.100 -0.155 0.000 1.103 48 R CB 0.220 30.414 30.300 -0.177 0.000 1.283 48 R HN 0.588 nan 8.270 nan 0.000 0.534 49 A N -0.369 122.255 122.820 -0.327 0.000 2.549 49 A HA 0.616 4.940 4.320 0.007 0.000 0.297 49 A C -2.353 174.932 177.584 -0.499 0.000 1.061 49 A CA -1.308 50.419 52.037 -0.516 0.000 0.690 49 A CB 1.592 19.984 19.000 -1.013 0.000 1.287 49 A HN -0.101 nan 8.150 nan 0.000 0.402 50 P HA -0.126 nan 4.420 nan 0.000 0.216 50 P C 1.298 178.546 177.300 -0.086 0.000 1.153 50 P CA 1.557 64.573 63.100 -0.140 0.000 0.848 50 P CB -0.104 31.582 31.700 -0.023 0.000 0.787 51 W N -0.942 120.369 121.300 0.018 0.000 2.848 51 W HA 0.074 4.739 4.660 0.007 0.000 0.241 51 W C 0.208 176.731 176.519 0.007 0.000 1.289 51 W CA 0.217 57.568 57.345 0.010 0.000 1.396 51 W CB -1.284 28.170 29.460 -0.010 0.000 1.138 51 W HN -0.164 nan 8.180 nan 0.000 0.677 52 V N 0.711 120.536 119.914 -0.149 0.000 3.379 52 V HA -0.062 4.062 4.120 0.007 0.000 0.249 52 V C 1.987 178.187 176.094 0.177 0.000 1.184 52 V CA 0.858 63.119 62.300 -0.066 0.000 1.106 52 V CB -0.296 31.413 31.823 -0.190 0.000 0.826 52 V HN 0.027 nan 8.190 nan 0.000 0.465 53 E N 0.653 120.943 120.200 0.151 0.000 2.338 53 E HA -0.186 4.168 4.350 0.007 0.000 0.197 53 E C 1.989 178.722 176.600 0.222 0.000 1.007 53 E CA 0.693 57.217 56.400 0.207 0.000 0.849 53 E CB -0.060 29.667 29.700 0.046 0.000 0.774 53 E HN 0.562 nan 8.360 nan 0.000 0.506 54 Q N 0.791 120.691 119.800 0.167 0.000 2.224 54 Q HA -0.038 4.306 4.340 0.007 0.000 0.203 54 Q C 0.563 176.649 176.000 0.143 0.000 0.970 54 Q CA 0.739 56.627 55.803 0.142 0.000 0.865 54 Q CB -0.080 28.735 28.738 0.130 0.000 0.922 54 Q HN 0.264 nan 8.270 nan 0.000 0.445 55 E N 1.075 121.333 120.200 0.098 0.000 2.437 55 E HA 0.114 4.468 4.350 0.007 0.000 0.263 55 E C 0.367 177.074 176.600 0.178 0.000 1.030 55 E CA 0.290 56.660 56.400 -0.051 0.000 0.934 55 E CB 0.237 29.467 29.700 -0.784 0.000 0.943 55 E HN 0.192 nan 8.360 nan 0.000 0.444 56 G N 2.588 111.491 108.800 0.171 0.000 2.572 56 G HA2 0.151 4.115 3.960 0.007 0.000 0.261 56 G HA3 0.151 4.115 3.960 0.007 0.000 0.261 56 G C -1.392 173.722 174.900 0.356 0.000 1.197 56 G CA -0.939 44.307 45.100 0.242 0.000 0.870 56 G HN 0.317 nan 8.290 nan 0.000 0.548 57 P HA -0.140 nan 4.420 nan 0.000 0.217 57 P C 1.132 178.612 177.300 0.300 0.000 1.148 57 P CA 1.050 64.358 63.100 0.348 0.000 0.828 57 P CB 0.433 32.262 31.700 0.214 0.000 0.783 58 E N -1.170 119.170 120.200 0.234 0.000 2.268 58 E HA -0.166 4.189 4.350 0.007 0.000 0.195 58 E C 1.941 178.651 176.600 0.183 0.000 0.995 58 E CA 0.577 57.087 56.400 0.183 0.000 0.836 58 E CB -0.955 28.837 29.700 0.154 0.000 0.763 58 E HN 0.296 nan 8.360 nan 0.000 0.491 59 Y N -1.311 119.024 120.300 0.059 0.000 2.153 59 Y HA -0.167 4.387 4.550 0.007 0.000 0.289 59 Y C 1.472 177.277 175.900 -0.158 0.000 1.127 59 Y CA 1.827 59.868 58.100 -0.098 0.000 1.131 59 Y CB -0.406 37.886 38.460 -0.280 0.000 0.995 59 Y HN 0.069 nan 8.280 nan 0.000 0.505 60 W N 0.824 122.255 121.300 0.218 0.000 2.467 60 W HA -0.079 4.585 4.660 0.007 0.000 0.275 60 W C 1.882 178.411 176.519 0.015 0.000 1.239 60 W CA 0.833 58.237 57.345 0.098 0.000 1.266 60 W CB -0.225 29.346 29.460 0.184 0.000 1.112 60 W HN 0.083 nan 8.180 nan 0.000 0.576 61 D N -0.140 120.392 120.400 0.221 0.000 2.144 61 D HA -0.156 4.489 4.640 0.007 0.000 0.200 61 D C 2.052 178.375 176.300 0.038 0.000 0.978 61 D CA 1.183 55.258 54.000 0.126 0.000 0.833 61 D CB -0.353 40.516 40.800 0.115 0.000 0.961 61 D HN 0.165 nan 8.370 nan 0.000 0.470 62 R N 0.480 120.964 120.500 -0.027 0.000 2.200 62 R HA -0.042 4.303 4.340 0.007 0.000 0.208 62 R C 1.462 177.665 176.300 -0.160 0.000 1.033 62 R CA 0.786 56.836 56.100 -0.083 0.000 1.000 62 R CB 0.309 30.563 30.300 -0.077 0.000 0.906 62 R HN 0.016 nan 8.270 nan 0.000 0.462 63 E N -0.242 119.822 120.200 -0.227 0.000 2.102 63 E HA -0.037 4.317 4.350 0.007 0.000 0.190 63 E C 1.831 178.370 176.600 -0.102 0.000 0.971 63 E CA 1.297 57.565 56.400 -0.220 0.000 0.821 63 E CB -0.288 29.233 29.700 -0.298 0.000 0.777 63 E HN 0.233 nan 8.360 nan 0.000 0.460 64 T N 1.793 116.349 114.554 0.004 0.000 2.803 64 T HA -0.117 4.238 4.350 0.007 0.000 0.269 64 T C 1.906 176.562 174.700 -0.073 0.000 1.052 64 T CA 1.038 63.149 62.100 0.019 0.000 1.136 64 T CB -0.034 68.908 68.868 0.123 0.000 0.864 64 T HN 0.111 nan 8.240 nan 0.000 0.467 65 R N 0.992 121.451 120.500 -0.068 0.000 2.062 65 R HA -0.000 4.344 4.340 0.007 0.000 0.229 65 R C 2.351 178.566 176.300 -0.141 0.000 1.128 65 R CA 1.274 57.323 56.100 -0.085 0.000 0.960 65 R CB -0.333 29.935 30.300 -0.054 0.000 0.855 65 R HN 0.293 nan 8.270 nan 0.000 0.432 66 N N 0.190 118.798 118.700 -0.153 0.000 2.258 66 N HA -0.147 4.597 4.740 0.007 0.000 0.187 66 N C 1.592 176.938 175.510 -0.274 0.000 1.012 66 N CA 1.307 54.251 53.050 -0.177 0.000 0.870 66 N CB -0.036 38.360 38.487 -0.152 0.000 0.977 66 N HN 0.163 nan 8.380 nan 0.000 0.434 67 M N 0.588 119.962 119.600 -0.375 0.000 2.115 67 M HA 0.024 4.508 4.480 0.007 0.000 0.261 67 M C 1.806 177.748 176.300 -0.597 0.000 1.079 67 M CA 1.109 56.008 55.300 -0.668 0.000 1.143 67 M CB -1.040 30.828 32.600 -1.220 0.000 1.332 67 M HN 0.005 nan 8.290 nan 0.000 0.421 68 K N 0.689 120.857 120.400 -0.387 0.000 2.107 68 K HA -0.195 4.129 4.320 0.007 0.000 0.211 68 K C 2.081 178.550 176.600 -0.217 0.000 1.049 68 K CA 1.867 58.033 56.287 -0.202 0.000 0.927 68 K CB -0.458 31.988 32.500 -0.090 0.000 0.714 68 K HN 0.356 nan 8.250 nan 0.000 0.452 69 A N 1.678 124.360 122.820 -0.229 0.000 1.873 69 A HA -0.239 4.085 4.320 0.007 0.000 0.218 69 A C 2.013 179.439 177.584 -0.264 0.000 1.193 69 A CA 1.710 53.628 52.037 -0.199 0.000 0.629 69 A CB -0.400 18.499 19.000 -0.169 0.000 0.826 69 A HN 0.217 nan 8.150 nan 0.000 0.447 70 E N -0.408 119.535 120.200 -0.430 0.000 2.110 70 E HA -0.137 4.218 4.350 0.007 0.000 0.193 70 E C 2.177 178.413 176.600 -0.607 0.000 0.988 70 E CA 1.746 57.767 56.400 -0.632 0.000 0.804 70 E CB -0.830 28.123 29.700 -1.244 0.000 0.745 70 E HN 0.669 nan 8.360 nan 0.000 0.458 71 T N 2.111 116.352 114.554 -0.521 0.000 2.788 71 T HA -0.147 4.207 4.350 0.007 0.000 0.268 71 T C 1.760 176.388 174.700 -0.120 0.000 1.044 71 T CA 1.089 63.050 62.100 -0.232 0.000 1.139 71 T CB -0.052 68.786 68.868 -0.049 0.000 0.867 71 T HN 0.109 nan 8.240 nan 0.000 0.454 72 Q N 1.347 121.072 119.800 -0.126 0.000 2.123 72 Q HA 0.057 4.401 4.340 0.007 0.000 0.199 72 Q C 1.856 177.815 176.000 -0.067 0.000 0.966 72 Q CA 0.917 56.675 55.803 -0.074 0.000 0.845 72 Q CB -0.503 28.193 28.738 -0.070 0.000 0.907 72 Q HN 0.485 nan 8.270 nan 0.000 0.439 73 N N 0.719 119.359 118.700 -0.100 0.000 2.463 73 N HA 0.064 4.808 4.740 0.007 0.000 0.181 73 N C 1.452 176.940 175.510 -0.036 0.000 1.078 73 N CA 0.765 53.777 53.050 -0.063 0.000 0.902 73 N CB -0.019 38.427 38.487 -0.068 0.000 0.970 73 N HN 0.218 nan 8.380 nan 0.000 0.451 74 A N 2.683 125.470 122.820 -0.055 0.000 1.841 74 A HA -0.087 4.238 4.320 0.007 0.000 0.216 74 A C -0.151 177.460 177.584 0.045 0.000 1.199 74 A CA 1.419 53.464 52.037 0.015 0.000 0.621 74 A CB -1.560 17.463 19.000 0.038 0.000 0.835 74 A HN 0.193 nan 8.150 nan 0.000 0.445 75 P HA -0.149 nan 4.420 nan 0.000 0.215 75 P C 1.586 178.899 177.300 0.022 0.000 1.157 75 P CA 2.105 65.230 63.100 0.042 0.000 0.874 75 P CB -0.410 31.309 31.700 0.033 0.000 0.790 76 V N 0.392 120.311 119.914 0.007 0.000 2.407 76 V HA -0.187 3.937 4.120 0.007 0.000 0.248 76 V C 2.510 178.595 176.094 -0.015 0.000 1.055 76 V CA 1.905 64.201 62.300 -0.008 0.000 1.049 76 V CB -1.505 30.313 31.823 -0.007 0.000 0.662 76 V HN 0.087 nan 8.190 nan 0.000 0.455 77 N N 0.602 119.308 118.700 0.011 0.000 2.080 77 N HA -0.063 4.682 4.740 0.007 0.000 0.189 77 N C 1.857 177.356 175.510 -0.019 0.000 1.036 77 N CA 1.470 54.532 53.050 0.019 0.000 0.846 77 N CB -0.457 38.074 38.487 0.073 0.000 1.015 77 N HN 0.387 nan 8.380 nan 0.000 0.423 78 L N 0.934 122.175 121.223 0.029 0.000 2.013 78 L HA -0.127 4.218 4.340 0.007 0.000 0.212 78 L C 2.565 179.416 176.870 -0.032 0.000 1.073 78 L CA 1.120 55.988 54.840 0.046 0.000 0.753 78 L CB -0.424 41.706 42.059 0.117 0.000 0.890 78 L HN 0.144 nan 8.230 nan 0.000 0.432 79 R N 0.579 121.058 120.500 -0.036 0.000 2.159 79 R HA -0.158 4.186 4.340 0.007 0.000 0.237 79 R C 1.737 177.925 176.300 -0.186 0.000 1.131 79 R CA 1.560 57.617 56.100 -0.072 0.000 0.982 79 R CB -0.504 29.770 30.300 -0.044 0.000 0.868 79 R HN 0.599 nan 8.270 nan 0.000 0.453 80 N N -0.422 118.124 118.700 -0.257 0.000 2.173 80 N HA -0.109 4.636 4.740 0.007 0.000 0.184 80 N C 1.674 176.601 175.510 -0.972 0.000 1.025 80 N CA 0.698 53.434 53.050 -0.523 0.000 0.852 80 N CB 0.019 38.291 38.487 -0.358 0.000 0.998 80 N HN 0.013 nan 8.380 nan 0.000 0.427 81 L N 1.271 122.116 121.223 -0.631 0.000 2.141 81 L HA -0.030 4.314 4.340 0.007 0.000 0.209 81 L C 2.291 178.966 176.870 -0.325 0.000 1.094 81 L CA 1.047 55.560 54.840 -0.545 0.000 0.763 81 L CB -0.365 41.291 42.059 -0.673 0.000 0.908 81 L HN 0.096 nan 8.230 nan 0.000 0.437 82 R N -0.352 120.008 120.500 -0.233 0.000 2.241 82 R HA -0.124 4.220 4.340 0.007 0.000 0.224 82 R C 1.984 178.224 176.300 -0.100 0.000 1.101 82 R CA 1.170 57.210 56.100 -0.100 0.000 0.995 82 R CB -0.239 30.030 30.300 -0.052 0.000 0.870 82 R HN 0.455 nan 8.270 nan 0.000 0.463 83 G N -1.103 107.548 108.800 -0.249 0.000 2.545 83 G HA2 -0.152 3.812 3.960 0.007 0.000 0.212 83 G HA3 -0.152 3.812 3.960 0.007 0.000 0.212 83 G C 0.668 175.480 174.900 -0.147 0.000 1.144 83 G CA -0.138 44.836 45.100 -0.210 0.000 0.813 83 G HN 0.254 nan 8.290 nan 0.000 0.531 84 Y N -0.339 119.846 120.300 -0.191 0.000 2.497 84 Y HA 0.100 4.654 4.550 0.008 0.000 0.292 84 Y C 1.431 177.121 175.900 -0.351 0.000 1.137 84 Y CA -0.153 57.752 58.100 -0.325 0.000 1.285 84 Y CB -0.274 37.878 38.460 -0.513 0.000 0.991 84 Y HN 0.284 nan 8.280 nan 0.000 0.556 85 Y N -0.702 119.642 120.300 0.074 0.000 2.557 85 Y HA 0.226 4.780 4.550 0.007 0.000 0.247 85 Y C 0.276 176.197 175.900 0.035 0.000 1.164 85 Y CA -1.074 57.062 58.100 0.059 0.000 1.218 85 Y CB -0.289 38.206 38.460 0.059 0.000 1.210 85 Y HN 0.001 nan 8.280 nan 0.000 0.529 86 N N 1.766 120.544 118.700 0.129 0.000 2.725 86 N HA -0.224 4.520 4.740 0.007 0.000 0.251 86 N C -0.809 174.757 175.510 0.094 0.000 1.031 86 N CA 0.825 53.927 53.050 0.086 0.000 0.720 86 N CB -1.222 37.313 38.487 0.081 0.000 0.930 86 N HN 0.557 nan 8.380 nan 0.000 0.543 87 Q N -0.147 119.707 119.800 0.090 0.000 2.274 87 Q HA 0.499 4.843 4.340 0.007 0.000 0.260 87 Q C 0.511 176.566 176.000 0.090 0.000 0.974 87 Q CA -0.696 55.165 55.803 0.097 0.000 0.876 87 Q CB 1.403 30.186 28.738 0.075 0.000 1.297 87 Q HN 0.385 nan 8.270 nan 0.000 0.446 88 S N 0.984 116.748 115.700 0.107 0.000 2.634 88 S HA 0.103 4.577 4.470 0.007 0.000 0.261 88 S C 0.339 175.007 174.600 0.113 0.000 1.271 88 S CA -0.494 57.760 58.200 0.089 0.000 0.985 88 S CB 0.673 63.916 63.200 0.071 0.000 0.968 88 S HN 0.597 nan 8.310 nan 0.000 0.568 89 E N 0.495 120.744 120.200 0.083 0.000 2.318 89 E HA 0.253 4.607 4.350 0.007 0.000 0.193 89 E C 2.034 178.674 176.600 0.067 0.000 0.998 89 E CA 0.821 57.272 56.400 0.084 0.000 0.859 89 E CB -0.797 28.939 29.700 0.060 0.000 0.812 89 E HN 0.710 nan 8.360 nan 0.000 0.492 90 A N 1.231 124.081 122.820 0.050 0.000 1.986 90 A HA -0.036 4.288 4.320 0.007 0.000 0.220 90 A C 1.554 179.141 177.584 0.004 0.000 1.171 90 A CA 1.541 53.592 52.037 0.023 0.000 0.640 90 A CB -0.827 18.185 19.000 0.019 0.000 0.811 90 A HN 0.239 nan 8.150 nan 0.000 0.451 91 G N -0.357 108.448 108.800 0.007 0.000 2.379 91 G HA2 0.473 4.438 3.960 0.007 0.000 0.327 91 G HA3 0.473 4.438 3.960 0.007 0.000 0.327 91 G C -0.016 174.791 174.900 -0.155 0.000 1.145 91 G CA 0.360 45.407 45.100 -0.089 0.000 0.905 91 G HN 0.602 nan 8.290 nan 0.000 0.466 92 S N 1.417 116.990 115.700 -0.212 0.000 2.601 92 S HA 0.547 5.021 4.470 0.007 0.000 0.271 92 S C -0.292 174.060 174.600 -0.413 0.000 1.305 92 S CA -0.616 57.483 58.200 -0.169 0.000 1.022 92 S CB 1.149 64.296 63.200 -0.088 0.000 0.940 92 S HN 0.659 nan 8.310 nan 0.000 0.525 93 H N -0.075 118.996 119.070 0.001 0.000 2.894 93 H HA 0.562 5.120 4.556 0.004 0.000 0.368 93 H C -0.748 174.560 175.328 -0.034 0.000 1.181 93 H CA -0.665 55.345 56.048 -0.063 0.000 1.146 93 H CB 2.176 31.934 29.762 -0.007 0.000 1.839 93 H HN 0.695 nan 8.280 nan 0.000 0.557 94 T N 2.350 116.904 114.554 -0.001 0.000 2.848 94 T HA 0.471 4.825 4.350 0.007 0.000 0.285 94 T C 0.247 175.012 174.700 0.107 0.000 0.995 94 T CA -0.606 61.521 62.100 0.045 0.000 0.970 94 T CB 0.999 69.867 68.868 0.000 0.000 0.976 94 T HN 0.294 nan 8.240 nan 0.000 0.441 95 I N 3.210 123.910 120.570 0.217 0.000 2.382 95 I HA 0.335 4.509 4.170 0.007 0.000 0.285 95 I C 0.024 176.298 176.117 0.262 0.000 1.007 95 I CA -0.699 60.770 61.300 0.282 0.000 1.142 95 I CB 1.639 39.817 38.000 0.297 0.000 1.289 95 I HN 0.430 nan 8.210 nan 0.000 0.453 96 Q N 5.674 125.623 119.800 0.249 0.000 2.235 96 Q HA 0.673 5.018 4.340 0.007 0.000 0.256 96 Q C -0.653 175.517 176.000 0.284 0.000 0.951 96 Q CA -0.819 55.133 55.803 0.248 0.000 0.890 96 Q CB 2.916 31.772 28.738 0.197 0.000 1.279 96 Q HN 0.463 nan 8.270 nan 0.000 0.444 97 R N 1.941 122.610 120.500 0.282 0.000 2.584 97 R HA 0.512 4.856 4.340 0.007 0.000 0.276 97 R C -1.826 174.516 176.300 0.071 0.000 1.046 97 R CA -0.449 55.801 56.100 0.250 0.000 0.906 97 R CB 1.547 32.053 30.300 0.344 0.000 1.215 97 R HN 0.557 nan 8.270 nan 0.000 0.449 98 M N 5.570 125.164 119.600 -0.009 0.000 2.238 98 M HA 0.292 4.776 4.480 0.007 0.000 0.278 98 M C -2.094 174.061 176.300 -0.241 0.000 1.040 98 M CA -0.547 54.582 55.300 -0.285 0.000 0.969 98 M CB 1.647 34.079 32.600 -0.280 0.000 1.694 98 M HN 0.728 nan 8.290 nan 0.000 0.472 99 Y N 2.158 122.208 120.300 -0.417 0.000 2.669 99 Y HA 0.994 5.548 4.550 0.007 0.000 0.335 99 Y C -0.210 175.608 175.900 -0.137 0.000 1.116 99 Y CA -0.366 57.506 58.100 -0.380 0.000 1.081 99 Y CB 1.280 39.167 38.460 -0.955 0.000 1.297 99 Y HN 0.949 nan 8.280 nan 0.000 0.484 100 G N -0.865 108.096 108.800 0.267 0.000 2.356 100 G HA2 0.431 4.395 3.960 0.007 0.000 0.288 100 G HA3 0.431 4.395 3.960 0.007 0.000 0.288 100 G C -1.777 173.306 174.900 0.305 0.000 1.302 100 G CA -0.550 44.711 45.100 0.270 0.000 0.887 100 G HN 1.720 nan 8.290 nan 0.000 0.521 101 c N -0.770 117.976 118.600 0.243 0.000 2.782 101 c HA 0.812 5.387 4.570 0.007 0.000 0.328 101 c C -1.440 172.753 174.090 0.173 0.000 1.145 101 c CA -1.373 55.075 56.329 0.197 0.000 1.358 101 c CB 1.606 44.188 42.510 0.121 0.000 1.841 101 c HN 0.746 nan 8.230 nan 0.000 0.477 102 D N 2.423 122.919 120.400 0.161 0.000 2.303 102 D HA 0.443 5.087 4.640 0.007 0.000 0.236 102 D C -0.449 175.904 176.300 0.088 0.000 1.068 102 D CA -0.106 53.973 54.000 0.132 0.000 0.830 102 D CB 1.997 42.883 40.800 0.143 0.000 1.109 102 D HN 0.619 nan 8.370 nan 0.000 0.496 103 L N 2.482 123.760 121.223 0.092 0.000 2.313 103 L HA 0.417 4.761 4.340 0.007 0.000 0.282 103 L C 0.703 177.603 176.870 0.048 0.000 1.092 103 L CA 0.027 54.909 54.840 0.069 0.000 0.831 103 L CB 0.629 42.743 42.059 0.092 0.000 1.159 103 L HN 0.410 nan 8.230 nan 0.000 0.442 104 G N 5.178 113.994 108.800 0.027 0.000 2.616 104 G HA2 0.360 4.324 3.960 0.007 0.000 0.268 104 G HA3 0.360 4.324 3.960 0.007 0.000 0.268 104 G C -1.920 172.985 174.900 0.009 0.000 1.213 104 G CA -0.797 44.309 45.100 0.011 0.000 0.926 104 G HN 0.625 nan 8.290 nan 0.000 0.523 105 P HA -0.047 nan 4.420 nan 0.000 0.214 105 P C 0.536 177.836 177.300 -0.000 0.000 1.163 105 P CA 1.106 64.204 63.100 -0.003 0.000 0.883 105 P CB -0.075 31.619 31.700 -0.010 0.000 0.788 106 D N -0.106 120.292 120.400 -0.004 0.000 2.372 106 D HA 0.057 4.702 4.640 0.007 0.000 0.243 106 D C 0.653 176.951 176.300 -0.003 0.000 1.121 106 D CA -0.279 53.717 54.000 -0.005 0.000 0.898 106 D CB 0.125 40.919 40.800 -0.009 0.000 1.202 106 D HN -0.027 nan 8.370 nan 0.000 0.428 107 G N 2.017 110.813 108.800 -0.007 0.000 2.661 107 G HA2 0.301 4.266 3.960 0.007 0.000 0.292 107 G HA3 0.301 4.266 3.960 0.007 0.000 0.292 107 G C 0.102 174.994 174.900 -0.013 0.000 0.781 107 G CA -0.320 44.774 45.100 -0.009 0.000 1.860 107 G HN 0.488 nan 8.290 nan 0.000 0.512 108 R N 0.376 120.872 120.500 -0.008 0.000 2.753 108 R HA 0.132 4.476 4.340 0.007 0.000 0.272 108 R C -1.398 174.899 176.300 -0.004 0.000 1.034 108 R CA -1.126 54.967 56.100 -0.011 0.000 0.869 108 R CB 0.933 31.224 30.300 -0.014 0.000 1.264 108 R HN 0.323 nan 8.270 nan 0.000 0.481 109 L N 2.945 124.163 121.223 -0.008 0.000 2.530 109 L HA 0.047 4.391 4.340 0.007 0.000 0.273 109 L C 0.508 177.376 176.870 -0.004 0.000 1.141 109 L CA 0.393 55.231 54.840 -0.002 0.000 0.905 109 L CB 0.458 42.511 42.059 -0.010 0.000 1.202 109 L HN 0.671 nan 8.230 nan 0.000 0.473 110 L N 4.959 126.187 121.223 0.008 0.000 2.049 110 L HA 0.235 4.579 4.340 0.007 0.000 0.203 110 L C 0.931 177.792 176.870 -0.014 0.000 1.074 110 L CA 1.155 55.996 54.840 0.003 0.000 0.749 110 L CB -0.216 41.854 42.059 0.018 0.000 0.907 110 L HN 0.813 nan 8.230 nan 0.000 0.439 111 R N -1.701 118.793 120.500 -0.009 0.000 2.643 111 R HA 0.521 4.866 4.340 0.007 0.000 0.269 111 R C -1.120 175.117 176.300 -0.106 0.000 1.037 111 R CA -0.203 55.840 56.100 -0.095 0.000 0.894 111 R CB 1.294 31.497 30.300 -0.161 0.000 1.238 111 R HN 0.206 nan 8.270 nan 0.000 0.459 112 G N 1.530 110.203 108.800 -0.211 0.000 2.473 112 G HA2 0.623 4.587 3.960 0.007 0.000 0.321 112 G HA3 0.623 4.587 3.960 0.007 0.000 0.321 112 G C -1.788 172.903 174.900 -0.349 0.000 1.200 112 G CA -0.315 44.719 45.100 -0.111 0.000 0.963 112 G HN 0.373 nan 8.290 nan 0.000 0.483 113 Y N -0.636 119.715 120.300 0.085 0.000 2.512 113 Y HA 0.583 5.138 4.550 0.007 0.000 0.348 113 Y C -0.091 175.881 175.900 0.119 0.000 0.990 113 Y CA -0.840 57.308 58.100 0.081 0.000 1.033 113 Y CB 2.816 41.292 38.460 0.027 0.000 1.259 113 Y HN 0.531 nan 8.280 nan 0.000 0.461 114 H N 2.172 121.390 119.070 0.246 0.000 2.838 114 H HA 0.227 4.787 4.556 0.007 0.000 0.234 114 H C -1.553 173.965 175.328 0.317 0.000 1.397 114 H CA -0.414 55.760 56.048 0.210 0.000 1.470 114 H CB 0.593 30.378 29.762 0.039 0.000 1.974 114 H HN 0.843 nan 8.280 nan 0.000 0.625 115 Q N 0.843 120.886 119.800 0.406 0.000 2.348 115 Q HA 0.726 5.070 4.340 0.007 0.000 0.271 115 Q C -0.517 175.712 176.000 0.382 0.000 1.067 115 Q CA -1.068 54.975 55.803 0.401 0.000 0.839 115 Q CB 2.810 31.733 28.738 0.308 0.000 1.354 115 Q HN 0.254 nan 8.270 nan 0.000 0.447 116 S N 0.366 116.316 115.700 0.417 0.000 2.542 116 S HA 0.849 5.324 4.470 0.007 0.000 0.293 116 S C -1.322 173.505 174.600 0.377 0.000 1.089 116 S CA -0.889 57.553 58.200 0.403 0.000 0.961 116 S CB 1.863 65.359 63.200 0.493 0.000 1.062 116 S HN 0.679 nan 8.310 nan 0.000 0.483 117 A N 1.710 124.726 122.820 0.327 0.000 2.356 117 A HA 0.714 5.038 4.320 0.007 0.000 0.310 117 A C -1.839 175.930 177.584 0.309 0.000 1.075 117 A CA -0.524 51.696 52.037 0.305 0.000 0.746 117 A CB 0.858 19.989 19.000 0.219 0.000 1.221 117 A HN 0.769 nan 8.150 nan 0.000 0.443 118 Y N 2.048 122.447 120.300 0.166 0.000 2.334 118 Y HA 0.404 4.958 4.550 0.005 0.000 0.336 118 Y C -0.049 175.900 175.900 0.082 0.000 0.960 118 Y CA -0.602 57.544 58.100 0.077 0.000 1.164 118 Y CB 0.802 39.251 38.460 -0.020 0.000 1.155 118 Y HN 0.899 nan 8.280 nan 0.000 0.478 119 D N 4.453 124.622 120.400 -0.385 0.000 2.837 119 D HA -0.195 4.449 4.640 0.007 0.000 0.230 119 D C 1.116 177.354 176.300 -0.103 0.000 1.152 119 D CA 1.881 55.695 54.000 -0.309 0.000 0.736 119 D CB -1.183 39.352 40.800 -0.442 0.000 1.084 119 D HN 1.164 nan 8.370 nan 0.000 0.429 120 G N -0.830 107.959 108.800 -0.017 0.000 2.238 120 G HA2 -0.300 3.664 3.960 0.007 0.000 0.217 120 G HA3 -0.300 3.664 3.960 0.007 0.000 0.217 120 G C 0.308 175.245 174.900 0.062 0.000 0.996 120 G CA 0.459 45.572 45.100 0.021 0.000 0.632 120 G HN 0.606 nan 8.290 nan 0.000 0.503 121 K N 0.919 121.375 120.400 0.094 0.000 2.328 121 K HA 0.483 4.807 4.320 0.007 0.000 0.246 121 K C -0.869 175.848 176.600 0.194 0.000 0.955 121 K CA -0.856 55.505 56.287 0.124 0.000 0.817 121 K CB 1.058 33.622 32.500 0.107 0.000 1.208 121 K HN -0.006 nan 8.250 nan 0.000 0.432 122 D N 2.778 123.287 120.400 0.181 0.000 2.586 122 D HA -0.111 4.534 4.640 0.007 0.000 0.234 122 D C -0.014 176.451 176.300 0.276 0.000 1.132 122 D CA 0.817 54.947 54.000 0.215 0.000 0.860 122 D CB 0.463 41.360 40.800 0.163 0.000 1.159 122 D HN 0.516 nan 8.370 nan 0.000 0.490 123 Y N 2.983 123.391 120.300 0.180 0.000 2.472 123 Y HA 0.247 4.801 4.550 0.007 0.000 0.288 123 Y C 0.031 175.990 175.900 0.098 0.000 1.154 123 Y CA 0.062 58.258 58.100 0.162 0.000 1.238 123 Y CB 0.648 39.229 38.460 0.202 0.000 1.287 123 Y HN 0.376 nan 8.280 nan 0.000 0.524 124 I N 0.411 121.090 120.570 0.183 0.000 2.842 124 I HA 0.695 4.870 4.170 0.007 0.000 0.297 124 I C -1.796 174.537 176.117 0.360 0.000 1.380 124 I CA -0.920 60.445 61.300 0.108 0.000 1.018 124 I CB 1.782 39.710 38.000 -0.120 0.000 1.311 124 I HN 0.185 nan 8.210 nan 0.000 0.439 125 A N 5.496 128.582 122.820 0.442 0.000 2.594 125 A HA 0.738 5.063 4.320 0.007 0.000 0.295 125 A C -2.204 175.665 177.584 0.474 0.000 1.071 125 A CA -0.569 51.753 52.037 0.475 0.000 0.685 125 A CB 1.363 20.544 19.000 0.302 0.000 1.285 125 A HN 0.862 nan 8.150 nan 0.000 0.405 126 L N 2.249 123.638 121.223 0.276 0.000 2.278 126 L HA 0.345 4.689 4.340 0.007 0.000 0.287 126 L C 0.132 176.951 176.870 -0.086 0.000 1.072 126 L CA -0.291 54.452 54.840 -0.161 0.000 0.819 126 L CB 0.110 41.990 42.059 -0.298 0.000 1.176 126 L HN 0.704 nan 8.230 nan 0.000 0.435 127 N N 3.451 122.079 118.700 -0.121 0.000 2.267 127 N HA -0.065 4.679 4.740 0.007 0.000 0.226 127 N C 0.823 176.266 175.510 -0.112 0.000 1.314 127 N CA 0.062 53.064 53.050 -0.080 0.000 0.887 127 N CB 0.408 38.854 38.487 -0.068 0.000 1.120 127 N HN 0.670 nan 8.380 nan 0.000 0.440 128 E N 0.216 120.359 120.200 -0.095 0.000 2.058 128 E HA -0.226 4.129 4.350 0.007 0.000 0.194 128 E C 0.668 177.208 176.600 -0.100 0.000 0.997 128 E CA 1.517 57.850 56.400 -0.112 0.000 0.801 128 E CB -0.077 29.568 29.700 -0.091 0.000 0.746 128 E HN 0.602 nan 8.360 nan 0.000 0.450 129 D N 0.130 120.478 120.400 -0.086 0.000 2.384 129 D HA -0.169 4.476 4.640 0.007 0.000 0.222 129 D C 0.976 177.220 176.300 -0.094 0.000 0.976 129 D CA 0.467 54.421 54.000 -0.077 0.000 0.915 129 D CB -0.377 40.385 40.800 -0.063 0.000 0.896 129 D HN 0.273 nan 8.370 nan 0.000 0.523 130 L N -2.104 119.042 121.223 -0.128 0.000 4.429 130 L HA -0.338 4.006 4.340 0.007 0.000 0.422 130 L C 1.352 178.109 176.870 -0.188 0.000 1.149 130 L CA 1.022 55.770 54.840 -0.152 0.000 0.972 130 L CB -1.472 40.538 42.059 -0.082 0.000 2.059 130 L HN 0.215 nan 8.230 nan 0.000 0.870 131 R N -0.875 119.516 120.500 -0.182 0.000 2.257 131 R HA 0.214 4.558 4.340 0.007 0.000 0.195 131 R C 0.856 177.036 176.300 -0.201 0.000 0.921 131 R CA 0.806 56.812 56.100 -0.156 0.000 1.069 131 R CB 0.484 30.733 30.300 -0.085 0.000 1.115 131 R HN 0.419 nan 8.270 nan 0.000 0.571 132 S N -0.395 115.175 115.700 -0.217 0.000 2.621 132 S HA 0.489 4.963 4.470 0.007 0.000 0.302 132 S C -1.033 173.415 174.600 -0.252 0.000 1.093 132 S CA -0.923 57.187 58.200 -0.151 0.000 1.017 132 S CB 1.267 64.441 63.200 -0.043 0.000 1.077 132 S HN 0.159 nan 8.310 nan 0.000 0.517 133 W N 0.225 121.550 121.300 0.042 0.000 2.627 133 W HA 0.565 5.230 4.660 0.009 0.000 0.339 133 W C -0.232 176.297 176.519 0.015 0.000 1.058 133 W CA -0.505 56.870 57.345 0.050 0.000 1.223 133 W CB 2.046 31.535 29.460 0.048 0.000 1.389 133 W HN 0.491 nan 8.180 nan 0.000 0.541 134 T N 2.688 117.424 114.554 0.303 0.000 2.864 134 T HA 0.589 4.944 4.350 0.007 0.000 0.310 134 T C -0.502 174.267 174.700 0.115 0.000 1.040 134 T CA -0.433 61.763 62.100 0.159 0.000 0.977 134 T CB 0.484 69.421 68.868 0.115 0.000 0.976 134 T HN 0.454 nan 8.240 nan 0.000 0.459 135 A N 2.188 125.017 122.820 0.015 0.000 2.292 135 A HA 0.769 5.093 4.320 0.007 0.000 0.319 135 A C 1.220 178.763 177.584 -0.068 0.000 1.206 135 A CA -0.598 51.377 52.037 -0.103 0.000 0.835 135 A CB 0.678 19.532 19.000 -0.242 0.000 1.164 135 A HN 0.914 nan 8.150 nan 0.000 0.505 136 A N 1.673 124.462 122.820 -0.052 0.000 2.123 136 A HA 0.248 4.572 4.320 0.007 0.000 0.214 136 A C 0.711 178.287 177.584 -0.014 0.000 1.152 136 A CA 1.338 53.374 52.037 -0.002 0.000 0.728 136 A CB -0.170 18.859 19.000 0.047 0.000 0.814 136 A HN 0.800 nan 8.150 nan 0.000 0.464 137 D N -2.660 117.696 120.400 -0.074 0.000 2.450 137 D HA 0.514 5.158 4.640 0.007 0.000 0.238 137 D C 0.978 177.200 176.300 -0.130 0.000 1.020 137 D CA -0.593 53.379 54.000 -0.048 0.000 1.010 137 D CB 0.954 41.780 40.800 0.045 0.000 1.342 137 D HN -0.034 nan 8.370 nan 0.000 0.530 138 M N 0.566 120.107 119.600 -0.097 0.000 2.357 138 M HA 0.093 4.578 4.480 0.007 0.000 0.266 138 M C 1.764 177.917 176.300 -0.245 0.000 1.095 138 M CA 0.623 55.836 55.300 -0.145 0.000 1.156 138 M CB -0.081 32.465 32.600 -0.090 0.000 1.365 138 M HN 0.512 nan 8.290 nan 0.000 0.447 139 A N 0.446 123.110 122.820 -0.261 0.000 2.070 139 A HA 0.024 4.348 4.320 0.007 0.000 0.220 139 A C 2.230 179.484 177.584 -0.549 0.000 1.159 139 A CA 1.688 53.460 52.037 -0.441 0.000 0.656 139 A CB -0.608 18.039 19.000 -0.589 0.000 0.800 139 A HN 0.484 nan 8.150 nan 0.000 0.453 140 A N -0.896 121.587 122.820 -0.562 0.000 2.067 140 A HA -0.061 4.263 4.320 0.007 0.000 0.217 140 A C 1.902 179.096 177.584 -0.650 0.000 1.156 140 A CA 1.090 52.579 52.037 -0.913 0.000 0.683 140 A CB -0.338 17.981 19.000 -1.134 0.000 0.808 140 A HN 0.613 nan 8.150 nan 0.000 0.455 141 Q N -0.050 119.472 119.800 -0.463 0.000 2.515 141 Q HA -0.012 4.332 4.340 0.007 0.000 0.212 141 Q C 0.699 176.460 176.000 -0.398 0.000 0.970 141 Q CA 0.442 56.028 55.803 -0.362 0.000 0.941 141 Q CB 0.017 28.610 28.738 -0.243 0.000 0.998 141 Q HN 0.573 nan 8.270 nan 0.000 0.518 142 N N -1.064 117.318 118.700 -0.531 0.000 2.325 142 N HA 0.013 4.757 4.740 0.007 0.000 0.182 142 N C 0.934 176.087 175.510 -0.596 0.000 1.088 142 N CA 0.650 53.350 53.050 -0.582 0.000 0.879 142 N CB 0.651 38.632 38.487 -0.844 0.000 0.983 142 N HN 0.074 nan 8.380 nan 0.000 0.471 143 T N 0.266 114.425 114.554 -0.657 0.000 3.033 143 T HA -0.004 4.350 4.350 0.007 0.000 0.248 143 T C 1.812 175.926 174.700 -0.977 0.000 1.040 143 T CA 0.283 61.918 62.100 -0.775 0.000 1.133 143 T CB 0.524 68.899 68.868 -0.821 0.000 0.895 143 T HN 0.190 nan 8.240 nan 0.000 0.465 144 Q N 1.886 121.196 119.800 -0.818 0.000 2.002 144 Q HA -0.232 4.113 4.340 0.007 0.000 0.204 144 Q C 2.452 178.222 176.000 -0.383 0.000 0.988 144 Q CA 1.798 57.189 55.803 -0.686 0.000 0.843 144 Q CB -0.118 28.358 28.738 -0.437 0.000 0.908 144 Q HN 0.555 nan 8.270 nan 0.000 0.420 145 R N 0.151 120.487 120.500 -0.273 0.000 2.127 145 R HA -0.147 4.198 4.340 0.007 0.000 0.238 145 R C 2.149 178.387 176.300 -0.103 0.000 1.134 145 R CA 1.524 57.537 56.100 -0.145 0.000 0.975 145 R CB -0.394 29.827 30.300 -0.132 0.000 0.865 145 R HN 0.164 nan 8.270 nan 0.000 0.447 146 K N 0.408 120.715 120.400 -0.154 0.000 1.978 146 K HA -0.142 4.182 4.320 0.007 0.000 0.214 146 K C 1.926 178.598 176.600 0.120 0.000 1.049 146 K CA 1.801 58.071 56.287 -0.029 0.000 0.939 146 K CB -0.223 32.251 32.500 -0.043 0.000 0.721 146 K HN 0.258 nan 8.250 nan 0.000 0.441 147 W N 1.810 122.990 121.300 -0.200 0.000 2.421 147 W HA -0.094 4.570 4.660 0.008 0.000 0.270 147 W C 1.762 178.253 176.519 -0.045 0.000 1.233 147 W CA 0.641 57.876 57.345 -0.183 0.000 1.226 147 W CB -0.720 28.480 29.460 -0.433 0.000 1.121 147 W HN 0.316 nan 8.180 nan 0.000 0.579 148 E N -0.029 120.272 120.200 0.168 0.000 2.046 148 E HA -0.091 4.263 4.350 0.007 0.000 0.190 148 E C 2.418 179.081 176.600 0.106 0.000 0.982 148 E CA 1.386 57.892 56.400 0.176 0.000 0.800 148 E CB -0.486 29.291 29.700 0.130 0.000 0.756 148 E HN 0.086 nan 8.360 nan 0.000 0.449 149 A N 1.286 124.146 122.820 0.068 0.000 1.933 149 A HA -0.080 4.245 4.320 0.007 0.000 0.218 149 A C 2.216 179.826 177.584 0.044 0.000 1.175 149 A CA 1.630 53.694 52.037 0.044 0.000 0.628 149 A CB -0.431 18.585 19.000 0.027 0.000 0.814 149 A HN 0.263 nan 8.150 nan 0.000 0.444 150 A N -1.200 121.657 122.820 0.062 0.000 2.278 150 A HA 0.438 4.763 4.320 0.007 0.000 0.212 150 A C 1.567 179.153 177.584 0.002 0.000 1.213 150 A CA 0.889 52.943 52.037 0.029 0.000 0.840 150 A CB -1.217 17.803 19.000 0.034 0.000 0.866 150 A HN 1.810 nan 8.150 nan 0.000 0.489 151 G N 0.258 109.079 108.800 0.036 0.000 2.395 151 G HA2 -0.287 3.678 3.960 0.007 0.000 0.300 151 G HA3 -0.287 3.678 3.960 0.007 0.000 0.300 151 G C 0.628 175.496 174.900 -0.054 0.000 0.998 151 G CA 0.688 45.799 45.100 0.017 0.000 1.046 151 G HN 0.587 nan 8.290 nan 0.000 0.513 152 E N -0.026 120.148 120.200 -0.044 0.000 2.047 152 E HA -0.137 4.218 4.350 0.007 0.000 0.191 152 E C 2.936 179.286 176.600 -0.417 0.000 0.987 152 E CA 1.219 57.438 56.400 -0.302 0.000 0.799 152 E CB -0.424 29.103 29.700 -0.288 0.000 0.752 152 E HN 0.769 nan 8.360 nan 0.000 0.449 153 A N 1.481 124.322 122.820 0.036 0.000 1.958 153 A HA -0.272 4.053 4.320 0.007 0.000 0.221 153 A C 1.986 179.475 177.584 -0.159 0.000 1.178 153 A CA 2.019 53.995 52.037 -0.102 0.000 0.642 153 A CB -0.451 18.477 19.000 -0.119 0.000 0.816 153 A HN 0.129 nan 8.150 nan 0.000 0.453 154 E N -1.105 119.023 120.200 -0.121 0.000 2.072 154 E HA -0.125 4.229 4.350 0.007 0.000 0.190 154 E C 2.160 178.699 176.600 -0.101 0.000 0.982 154 E CA 1.239 57.587 56.400 -0.086 0.000 0.803 154 E CB -0.292 29.375 29.700 -0.054 0.000 0.755 154 E HN 0.638 nan 8.360 nan 0.000 0.453 155 Q N -0.212 119.469 119.800 -0.199 0.000 2.152 155 Q HA -0.184 4.161 4.340 0.007 0.000 0.206 155 Q C 1.427 177.390 176.000 -0.062 0.000 0.985 155 Q CA 1.836 57.530 55.803 -0.183 0.000 0.863 155 Q CB -0.139 28.412 28.738 -0.312 0.000 0.904 155 Q HN 0.609 nan 8.270 nan 0.000 0.422 156 H N -1.782 117.267 119.070 -0.036 0.000 2.384 156 H HA 0.113 4.673 4.556 0.007 0.000 0.300 156 H C 1.971 177.368 175.328 0.116 0.000 1.057 156 H CA 0.457 56.526 56.048 0.036 0.000 1.370 156 H CB 0.097 29.812 29.762 -0.079 0.000 1.417 156 H HN 0.029 nan 8.280 nan 0.000 0.527 157 R N 0.899 121.482 120.500 0.139 0.000 2.103 157 R HA -0.164 4.180 4.340 0.007 0.000 0.242 157 R C 2.297 178.645 176.300 0.081 0.000 1.142 157 R CA 1.936 58.082 56.100 0.076 0.000 0.960 157 R CB -0.616 29.687 30.300 0.004 0.000 0.858 157 R HN 0.303 nan 8.270 nan 0.000 0.439 158 T N -0.617 113.986 114.554 0.082 0.000 2.867 158 T HA -0.185 4.169 4.350 0.007 0.000 0.268 158 T C 1.670 176.444 174.700 0.122 0.000 1.057 158 T CA 1.356 63.500 62.100 0.074 0.000 1.136 158 T CB -0.313 68.588 68.868 0.054 0.000 0.874 158 T HN 0.464 nan 8.240 nan 0.000 0.466 159 Y N 1.135 121.476 120.300 0.069 0.000 2.206 159 Y HA 0.193 4.748 4.550 0.008 0.000 0.292 159 Y C 1.978 177.950 175.900 0.120 0.000 1.123 159 Y CA 1.119 59.280 58.100 0.101 0.000 1.142 159 Y CB -0.419 38.112 38.460 0.118 0.000 1.006 159 Y HN 0.170 nan 8.280 nan 0.000 0.518 160 L N 0.196 121.464 121.223 0.075 0.000 2.083 160 L HA -0.184 4.160 4.340 0.007 0.000 0.209 160 L C 1.907 178.742 176.870 -0.060 0.000 1.083 160 L CA 1.751 56.585 54.840 -0.011 0.000 0.752 160 L CB -0.470 41.674 42.059 0.142 0.000 0.899 160 L HN 0.300 nan 8.230 nan 0.000 0.433 161 E N -0.846 119.337 120.200 -0.028 0.000 2.489 161 E HA 0.024 4.379 4.350 0.007 0.000 0.193 161 E C 1.618 178.185 176.600 -0.056 0.000 1.057 161 E CA 0.451 56.831 56.400 -0.033 0.000 0.866 161 E CB 0.438 30.129 29.700 -0.015 0.000 0.916 161 E HN 0.539 nan 8.360 nan 0.000 0.500 162 G N 0.721 109.469 108.800 -0.087 0.000 2.645 162 G HA2 -0.060 3.905 3.960 0.007 0.000 0.210 162 G HA3 -0.060 3.905 3.960 0.007 0.000 0.210 162 G C 1.223 176.037 174.900 -0.143 0.000 1.304 162 G CA -0.039 45.004 45.100 -0.094 0.000 0.556 162 G HN 0.078 nan 8.290 nan 0.000 1.003 163 E N -0.547 119.547 120.200 -0.177 0.000 2.175 163 E HA 0.026 4.381 4.350 0.007 0.000 0.195 163 E C 2.317 178.827 176.600 -0.151 0.000 0.934 163 E CA 0.681 56.998 56.400 -0.138 0.000 0.870 163 E CB 0.085 29.846 29.700 0.101 0.000 0.838 163 E HN 0.290 nan 8.360 nan 0.000 0.474 164 c N 0.661 119.028 118.600 -0.389 0.000 2.432 164 c HA -0.048 4.526 4.570 0.007 0.000 0.277 164 c C 2.374 176.451 174.090 -0.022 0.000 1.249 164 c CA 0.542 56.743 56.329 -0.213 0.000 1.725 164 c CB -0.956 41.282 42.510 -0.453 0.000 2.028 164 c HN 0.448 nan 8.230 nan 0.000 0.477 165 L N 1.126 122.298 121.223 -0.085 0.000 2.275 165 L HA -0.018 4.327 4.340 0.007 0.000 0.215 165 L C 2.498 179.317 176.870 -0.086 0.000 1.119 165 L CA 1.720 56.529 54.840 -0.051 0.000 0.790 165 L CB -1.235 40.789 42.059 -0.059 0.000 0.919 165 L HN 0.521 nan 8.230 nan 0.000 0.443 166 E N -2.099 118.009 120.200 -0.154 0.000 2.051 166 E HA -0.215 4.140 4.350 0.007 0.000 0.189 166 E C 2.174 178.591 176.600 -0.305 0.000 0.979 166 E CA 1.115 57.359 56.400 -0.259 0.000 0.803 166 E CB -0.239 29.227 29.700 -0.390 0.000 0.761 166 E HN 0.473 nan 8.360 nan 0.000 0.451 167 W N 1.095 122.270 121.300 -0.208 0.000 2.335 167 W HA -0.200 4.465 4.660 0.008 0.000 0.311 167 W C 2.296 178.436 176.519 -0.630 0.000 1.213 167 W CA 0.051 57.130 57.345 -0.443 0.000 1.274 167 W CB -0.392 28.958 29.460 -0.183 0.000 1.148 167 W HN 0.131 nan 8.180 nan 0.000 0.498 168 L N 1.073 122.289 121.223 -0.012 0.000 1.990 168 L HA -0.212 4.132 4.340 0.007 0.000 0.213 168 L C 2.390 179.198 176.870 -0.103 0.000 1.072 168 L CA 1.973 56.816 54.840 0.006 0.000 0.755 168 L CB -0.834 41.267 42.059 0.070 0.000 0.889 168 L HN -0.060 nan 8.230 nan 0.000 0.432 169 R N -1.040 119.388 120.500 -0.121 0.000 2.120 169 R HA -0.160 4.184 4.340 0.007 0.000 0.234 169 R C 2.467 178.672 176.300 -0.158 0.000 1.123 169 R CA 1.460 57.482 56.100 -0.130 0.000 0.975 169 R CB -0.331 29.901 30.300 -0.114 0.000 0.866 169 R HN 0.431 nan 8.270 nan 0.000 0.446 170 R N -0.023 120.352 120.500 -0.209 0.000 2.062 170 R HA -0.150 4.195 4.340 0.007 0.000 0.229 170 R C 1.721 177.963 176.300 -0.097 0.000 1.128 170 R CA 1.438 57.431 56.100 -0.179 0.000 0.960 170 R CB -0.191 29.974 30.300 -0.224 0.000 0.855 170 R HN 0.149 nan 8.270 nan 0.000 0.432 171 Y N 1.163 121.421 120.300 -0.070 0.000 2.145 171 Y HA -0.160 4.394 4.550 0.007 0.000 0.286 171 Y C 2.254 177.847 175.900 -0.512 0.000 1.145 171 Y CA 0.912 58.848 58.100 -0.273 0.000 1.148 171 Y CB -0.850 37.398 38.460 -0.352 0.000 0.981 171 Y HN 0.024 nan 8.280 nan 0.000 0.507 172 L N -0.268 120.795 121.223 -0.266 0.000 2.043 172 L HA -0.251 4.094 4.340 0.007 0.000 0.212 172 L C 2.533 179.238 176.870 -0.275 0.000 1.075 172 L CA 1.935 56.562 54.840 -0.354 0.000 0.752 172 L CB -0.496 41.350 42.059 -0.355 0.000 0.891 172 L HN 0.152 nan 8.230 nan 0.000 0.432 173 E N 0.452 120.542 120.200 -0.183 0.000 2.047 173 E HA -0.189 4.165 4.350 0.007 0.000 0.191 173 E C 1.934 178.470 176.600 -0.106 0.000 0.987 173 E CA 1.444 57.771 56.400 -0.123 0.000 0.799 173 E CB -0.088 29.561 29.700 -0.085 0.000 0.752 173 E HN 0.325 nan 8.360 nan 0.000 0.449 174 N N -0.306 118.345 118.700 -0.082 0.000 2.244 174 N HA -0.055 4.689 4.740 0.007 0.000 0.183 174 N C 1.230 176.706 175.510 -0.057 0.000 1.016 174 N CA 1.426 54.471 53.050 -0.008 0.000 0.866 174 N CB -0.316 38.242 38.487 0.120 0.000 0.980 174 N HN 0.277 nan 8.380 nan 0.000 0.430 175 G N 0.123 108.728 108.800 -0.325 0.000 3.605 175 G HA2 0.033 3.997 3.960 0.007 0.000 0.277 175 G HA3 0.033 3.997 3.960 0.007 0.000 0.277 175 G C 1.185 175.866 174.900 -0.365 0.000 1.093 175 G CA -0.363 44.423 45.100 -0.522 0.000 0.821 175 G HN 0.157 nan 8.290 nan 0.000 0.532 176 K N 0.746 121.014 120.400 -0.219 0.000 2.032 176 K HA -0.233 4.092 4.320 0.007 0.000 0.218 176 K C 2.106 178.654 176.600 -0.086 0.000 1.054 176 K CA 1.988 58.189 56.287 -0.143 0.000 0.941 176 K CB -0.006 32.442 32.500 -0.087 0.000 0.720 176 K HN 0.214 nan 8.250 nan 0.000 0.449 177 E N -0.614 119.555 120.200 -0.051 0.000 2.233 177 E HA -0.209 4.146 4.350 0.007 0.000 0.199 177 E C 1.852 178.443 176.600 -0.015 0.000 1.004 177 E CA 2.093 58.484 56.400 -0.015 0.000 0.819 177 E CB -0.108 29.596 29.700 0.006 0.000 0.738 177 E HN 0.701 nan 8.360 nan 0.000 0.478 178 T N -3.078 111.452 114.554 -0.040 0.000 3.056 178 T HA 0.159 4.514 4.350 0.007 0.000 0.243 178 T C 1.843 176.493 174.700 -0.083 0.000 0.995 178 T CA -0.188 61.881 62.100 -0.051 0.000 1.091 178 T CB -0.369 68.495 68.868 -0.006 0.000 0.990 178 T HN 0.039 nan 8.240 nan 0.000 0.464 179 L N 0.821 121.970 121.223 -0.123 0.000 2.027 179 L HA 0.052 4.396 4.340 0.007 0.000 0.206 179 L C 2.685 179.598 176.870 0.071 0.000 1.074 179 L CA 1.497 56.289 54.840 -0.080 0.000 0.745 179 L CB -0.425 41.435 42.059 -0.332 0.000 0.898 179 L HN 0.358 nan 8.230 nan 0.000 0.433 180 Q N -0.445 119.360 119.800 0.008 0.000 2.280 180 Q HA 0.056 4.401 4.340 0.007 0.000 0.202 180 Q C 0.360 176.436 176.000 0.126 0.000 0.903 180 Q CA -0.115 55.744 55.803 0.093 0.000 0.948 180 Q CB 0.379 29.127 28.738 0.016 0.000 1.058 180 Q HN 0.263 nan 8.270 nan 0.000 0.493 181 R N 0.881 121.455 120.500 0.123 0.000 2.349 181 R HA 0.483 4.828 4.340 0.007 0.000 0.299 181 R C -1.148 175.304 176.300 0.253 0.000 1.027 181 R CA -0.093 56.090 56.100 0.138 0.000 0.958 181 R CB 0.896 31.243 30.300 0.079 0.000 1.047 181 R HN 0.004 nan 8.270 nan 0.000 0.468 182 A N 4.560 127.525 122.820 0.242 0.000 2.277 182 A HA 0.243 4.567 4.320 0.007 0.000 0.318 182 A C -1.194 176.587 177.584 0.328 0.000 1.339 182 A CA -0.841 51.397 52.037 0.335 0.000 0.875 182 A CB 0.644 19.782 19.000 0.230 0.000 1.158 182 A HN 0.724 nan 8.150 nan 0.000 0.514 183 D N 5.343 125.975 120.400 0.386 0.000 2.338 183 D HA 0.269 4.913 4.640 0.007 0.000 0.255 183 D C -2.151 174.304 176.300 0.258 0.000 1.237 183 D CA -1.048 53.117 54.000 0.275 0.000 0.883 183 D CB 0.950 41.895 40.800 0.241 0.000 1.087 183 D HN 0.340 nan 8.370 nan 0.000 0.485 184 P HA 0.106 nan 4.420 nan 0.000 0.269 184 P C -2.588 174.751 177.300 0.065 0.000 1.215 184 P CA -1.215 61.958 63.100 0.123 0.000 0.780 184 P CB 0.021 31.793 31.700 0.121 0.000 0.898 185 P HA 0.200 nan 4.420 nan 0.000 0.286 185 P C -0.451 176.927 177.300 0.129 0.000 1.269 185 P CA -0.159 63.016 63.100 0.124 0.000 0.787 185 P CB 0.800 32.508 31.700 0.014 0.000 0.920 186 K N 2.033 122.532 120.400 0.165 0.000 2.249 186 K HA 0.382 4.706 4.320 0.007 0.000 0.280 186 K C 0.776 177.502 176.600 0.211 0.000 1.033 186 K CA -0.169 56.210 56.287 0.153 0.000 0.946 186 K CB 0.522 33.100 32.500 0.130 0.000 1.005 186 K HN 0.510 nan 8.250 nan 0.000 0.469 187 T N -0.431 114.240 114.554 0.196 0.000 2.924 187 T HA 0.527 4.882 4.350 0.007 0.000 0.291 187 T C -0.605 174.289 174.700 0.323 0.000 1.045 187 T CA -0.920 61.318 62.100 0.231 0.000 1.015 187 T CB 1.644 70.585 68.868 0.121 0.000 1.103 187 T HN 0.875 nan 8.240 nan 0.000 0.496 188 H N -1.585 117.610 119.070 0.208 0.000 2.969 188 H HA 0.523 5.083 4.556 0.007 0.000 0.304 188 H C -2.312 173.204 175.328 0.314 0.000 1.400 188 H CA -0.870 55.302 56.048 0.207 0.000 1.182 188 H CB 0.851 30.704 29.762 0.153 0.000 1.865 188 H HN 0.593 nan 8.280 nan 0.000 0.512 189 V N 2.413 122.510 119.914 0.306 0.000 2.409 189 V HA 0.357 4.482 4.120 0.007 0.000 0.291 189 V C 0.699 177.043 176.094 0.416 0.000 1.020 189 V CA -0.126 62.372 62.300 0.330 0.000 0.848 189 V CB 1.351 33.431 31.823 0.427 0.000 0.990 189 V HN 0.994 nan 8.190 nan 0.000 0.430 190 T N 0.970 115.719 114.554 0.325 0.000 2.902 190 T HA 0.532 4.886 4.350 0.007 0.000 0.280 190 T C -0.504 174.148 174.700 -0.079 0.000 0.992 190 T CA -0.541 61.671 62.100 0.187 0.000 1.015 190 T CB 1.581 70.561 68.868 0.187 0.000 1.044 190 T HN 0.798 nan 8.240 nan 0.000 0.520 191 H N 0.734 119.505 119.070 -0.498 0.000 3.017 191 H HA 0.243 4.803 4.556 0.008 0.000 0.340 191 H C -1.613 173.280 175.328 -0.725 0.000 1.014 191 H CA -0.575 55.019 56.048 -0.756 0.000 1.341 191 H CB 1.099 29.968 29.762 -1.489 0.000 1.739 191 H HN 0.767 nan 8.280 nan 0.000 0.506 192 H N 5.564 124.207 119.070 -0.712 0.000 2.860 192 H HA 0.244 4.805 4.556 0.008 0.000 0.312 192 H C -2.553 172.432 175.328 -0.572 0.000 0.995 192 H CA -1.782 53.969 56.048 -0.494 0.000 1.311 192 H CB 1.924 31.518 29.762 -0.279 0.000 1.478 192 H HN 0.442 nan 8.280 nan 0.000 0.508 193 P HA -0.066 nan 4.420 nan 0.000 0.266 193 P C 0.714 177.920 177.300 -0.156 0.000 1.193 193 P CA 0.139 63.086 63.100 -0.256 0.000 0.770 193 P CB 1.429 33.061 31.700 -0.114 0.000 0.836 194 V N 0.127 119.959 119.914 -0.137 0.000 3.090 194 V HA 0.101 4.226 4.120 0.007 0.000 0.237 194 V C 0.746 176.796 176.094 -0.072 0.000 1.209 194 V CA 1.215 63.453 62.300 -0.103 0.000 1.209 194 V CB 0.298 32.053 31.823 -0.113 0.000 0.971 194 V HN 0.735 nan 8.190 nan 0.000 0.477 195 S N -1.595 114.065 115.700 -0.067 0.000 2.656 195 S HA 0.380 4.854 4.470 0.007 0.000 0.273 195 S C -0.232 174.348 174.600 -0.034 0.000 1.168 195 S CA -0.456 57.719 58.200 -0.043 0.000 0.817 195 S CB 1.623 64.800 63.200 -0.038 0.000 1.146 195 S HN 0.039 nan 8.310 nan 0.000 0.475 196 D N 0.275 120.664 120.400 -0.017 0.000 2.311 196 D HA -0.051 4.593 4.640 0.007 0.000 0.212 196 D C 1.474 177.771 176.300 -0.006 0.000 0.972 196 D CA 1.342 55.339 54.000 -0.005 0.000 0.887 196 D CB -0.063 40.739 40.800 0.002 0.000 0.915 196 D HN 0.494 nan 8.370 nan 0.000 0.497 197 Q N -0.154 119.636 119.800 -0.017 0.000 2.226 197 Q HA 0.141 4.485 4.340 0.007 0.000 0.199 197 Q C 0.204 176.185 176.000 -0.032 0.000 0.945 197 Q CA 0.717 56.510 55.803 -0.017 0.000 0.861 197 Q CB 0.620 29.347 28.738 -0.018 0.000 0.953 197 Q HN 0.240 nan 8.270 nan 0.000 0.490 198 E N -1.305 118.861 120.200 -0.057 0.000 2.281 198 E HA 0.755 5.109 4.350 0.007 0.000 0.262 198 E C -1.489 175.028 176.600 -0.137 0.000 0.933 198 E CA -0.871 55.473 56.400 -0.094 0.000 0.809 198 E CB 2.106 31.746 29.700 -0.099 0.000 1.242 198 E HN 0.138 nan 8.360 nan 0.000 0.418 199 A N 0.776 123.475 122.820 -0.202 0.000 2.549 199 A HA 0.572 4.896 4.320 0.007 0.000 0.297 199 A C -1.005 176.355 177.584 -0.374 0.000 1.061 199 A CA -0.696 51.149 52.037 -0.320 0.000 0.690 199 A CB 1.896 20.691 19.000 -0.341 0.000 1.287 199 A HN 0.421 nan 8.150 nan 0.000 0.402 200 T N 2.303 116.607 114.554 -0.418 0.000 2.749 200 T HA 0.522 4.876 4.350 0.007 0.000 0.287 200 T C -0.365 174.090 174.700 -0.407 0.000 0.970 200 T CA 0.031 61.916 62.100 -0.358 0.000 0.980 200 T CB 0.088 68.816 68.868 -0.233 0.000 0.924 200 T HN 0.410 nan 8.240 nan 0.000 0.456 201 L N 4.014 124.983 121.223 -0.424 0.000 2.265 201 L HA 0.532 4.877 4.340 0.007 0.000 0.289 201 L C 0.508 177.319 176.870 -0.098 0.000 1.033 201 L CA -0.663 53.982 54.840 -0.326 0.000 0.814 201 L CB 1.007 42.719 42.059 -0.577 0.000 1.203 201 L HN 0.397 nan 8.230 nan 0.000 0.423 202 R N 3.093 123.596 120.500 0.006 0.000 2.246 202 R HA 0.349 4.693 4.340 0.007 0.000 0.332 202 R C -0.952 175.386 176.300 0.063 0.000 0.974 202 R CA -0.426 55.655 56.100 -0.032 0.000 0.837 202 R CB 1.236 31.322 30.300 -0.356 0.000 1.145 202 R HN 0.681 nan 8.270 nan 0.000 0.467 203 c N 6.589 125.296 118.600 0.178 0.000 2.394 203 c HA 0.454 5.028 4.570 0.007 0.000 0.362 203 c C -0.797 173.229 174.090 -0.108 0.000 1.268 203 c CA -0.592 55.751 56.329 0.022 0.000 1.828 203 c CB -0.682 41.706 42.510 -0.203 0.000 2.442 203 c HN 0.897 nan 8.230 nan 0.000 0.549 204 W N 4.522 125.772 121.300 -0.083 0.000 2.478 204 W HA 0.601 5.266 4.660 0.007 0.000 0.318 204 W C -0.059 176.494 176.519 0.057 0.000 1.062 204 W CA -0.430 56.889 57.345 -0.043 0.000 1.210 204 W CB 1.478 30.704 29.460 -0.389 0.000 1.325 204 W HN 0.909 nan 8.180 nan 0.000 0.496 205 A N 4.927 128.018 122.820 0.452 0.000 2.335 205 A HA 0.875 5.199 4.320 0.007 0.000 0.304 205 A C -1.384 176.544 177.584 0.573 0.000 1.118 205 A CA -0.546 51.742 52.037 0.417 0.000 0.757 205 A CB 0.580 19.731 19.000 0.252 0.000 1.188 205 A HN 0.683 nan 8.150 nan 0.000 0.460 206 L N 1.189 122.676 121.223 0.439 0.000 2.333 206 L HA 0.765 5.110 4.340 0.007 0.000 0.263 206 L C 1.220 178.194 176.870 0.174 0.000 1.014 206 L CA -0.229 54.779 54.840 0.278 0.000 0.820 206 L CB 2.048 44.235 42.059 0.213 0.000 1.352 206 L HN 1.233 nan 8.230 nan 0.000 0.421 207 G N 1.194 109.997 108.800 0.005 0.000 2.179 207 G HA2 -0.304 3.660 3.960 0.007 0.000 0.257 207 G HA3 -0.304 3.660 3.960 0.007 0.000 0.257 207 G C -0.164 174.775 174.900 0.065 0.000 1.010 207 G CA 0.620 45.724 45.100 0.007 0.000 0.736 207 G HN 0.550 nan 8.290 nan 0.000 0.513 208 F N -1.017 118.990 119.950 0.096 0.000 2.377 208 F HA 0.832 5.364 4.527 0.007 0.000 0.328 208 F C -0.203 175.773 175.800 0.294 0.000 1.094 208 F CA -2.713 55.284 58.000 -0.005 0.000 1.093 208 F CB 0.974 39.737 39.000 -0.396 0.000 1.214 208 F HN 0.210 nan 8.300 nan 0.000 0.518 209 Y N 3.688 124.267 120.300 0.465 0.000 2.480 209 Y HA 0.470 5.024 4.550 0.007 0.000 0.329 209 Y C -2.929 173.300 175.900 0.550 0.000 1.127 209 Y CA -2.453 55.959 58.100 0.519 0.000 1.037 209 Y CB 2.198 40.876 38.460 0.363 0.000 1.320 209 Y HN 0.531 nan 8.280 nan 0.000 0.446 210 P HA 0.220 nan 4.420 nan 0.000 0.297 210 P C -0.118 177.131 177.300 -0.084 0.000 1.303 210 P CA 0.454 63.096 63.100 -0.763 0.000 0.753 210 P CB 0.864 32.164 31.700 -0.666 0.000 1.281 211 A N -1.298 121.259 122.820 -0.439 0.000 2.066 211 A HA -0.077 4.247 4.320 0.007 0.000 0.218 211 A C 1.138 178.726 177.584 0.006 0.000 1.157 211 A CA 0.845 52.676 52.037 -0.343 0.000 0.670 211 A CB -1.124 17.286 19.000 -0.983 0.000 0.804 211 A HN 0.534 nan 8.150 nan 0.000 0.453 212 E N 0.083 120.220 120.200 -0.105 0.000 2.498 212 E HA 0.339 4.694 4.350 0.007 0.000 0.252 212 E C -0.648 175.894 176.600 -0.097 0.000 1.025 212 E CA 0.517 56.845 56.400 -0.120 0.000 0.938 212 E CB -0.214 29.381 29.700 -0.175 0.000 0.947 212 E HN 0.427 nan 8.360 nan 0.000 0.478 213 I N 3.035 123.525 120.570 -0.134 0.000 2.918 213 I HA 0.350 4.524 4.170 0.007 0.000 0.301 213 I C -1.284 174.736 176.117 -0.162 0.000 1.312 213 I CA -0.332 60.844 61.300 -0.207 0.000 1.007 213 I CB 2.358 40.007 38.000 -0.585 0.000 1.281 213 I HN 0.353 nan 8.210 nan 0.000 0.440 214 T N 6.853 121.321 114.554 -0.143 0.000 2.847 214 T HA 0.575 4.929 4.350 0.007 0.000 0.291 214 T C -0.858 173.778 174.700 -0.106 0.000 0.998 214 T CA -0.367 61.670 62.100 -0.106 0.000 0.967 214 T CB 0.827 69.648 68.868 -0.078 0.000 0.954 214 T HN 0.270 nan 8.240 nan 0.000 0.441 215 L N 3.001 124.162 121.223 -0.103 0.000 2.329 215 L HA 0.769 5.114 4.340 0.007 0.000 0.279 215 L C 0.175 176.989 176.870 -0.093 0.000 1.014 215 L CA -0.747 54.023 54.840 -0.116 0.000 0.814 215 L CB 1.855 43.840 42.059 -0.123 0.000 1.257 215 L HN 0.522 nan 8.230 nan 0.000 0.424 216 T N -0.009 114.474 114.554 -0.117 0.000 2.909 216 T HA 0.446 4.800 4.350 0.007 0.000 0.299 216 T C -1.424 173.221 174.700 -0.091 0.000 1.073 216 T CA -0.569 61.505 62.100 -0.044 0.000 0.999 216 T CB 1.453 70.305 68.868 -0.026 0.000 1.098 216 T HN 0.343 nan 8.240 nan 0.000 0.477 217 W N 1.726 123.096 121.300 0.116 0.000 2.520 217 W HA 0.593 5.258 4.660 0.007 0.000 0.323 217 W C 0.146 176.765 176.519 0.166 0.000 1.062 217 W CA -0.553 56.897 57.345 0.175 0.000 1.215 217 W CB 1.246 30.800 29.460 0.156 0.000 1.340 217 W HN 0.374 nan 8.180 nan 0.000 0.516 218 Q N 2.273 122.375 119.800 0.504 0.000 2.321 218 Q HA 0.366 4.711 4.340 0.007 0.000 0.270 218 Q C -0.429 175.728 176.000 0.262 0.000 1.032 218 Q CA -1.180 54.802 55.803 0.297 0.000 0.784 218 Q CB 2.517 31.361 28.738 0.175 0.000 1.264 218 Q HN 0.295 nan 8.270 nan 0.000 0.448 219 R N 2.069 122.636 120.500 0.113 0.000 2.738 219 R HA 0.199 4.543 4.340 0.007 0.000 0.280 219 R C -1.376 174.892 176.300 -0.052 0.000 1.456 219 R CA -0.332 55.709 56.100 -0.099 0.000 1.612 219 R CB -0.087 29.975 30.300 -0.398 0.000 1.286 219 R HN 0.544 nan 8.270 nan 0.000 0.660 220 D N 0.862 121.260 120.400 -0.004 0.000 2.662 220 D HA 0.232 4.877 4.640 0.007 0.000 0.237 220 D C 1.175 177.464 176.300 -0.019 0.000 1.154 220 D CA 2.224 56.222 54.000 -0.003 0.000 0.861 220 D CB 0.812 41.617 40.800 0.007 0.000 1.146 220 D HN 0.714 nan 8.370 nan 0.000 0.518 221 G N 1.572 110.364 108.800 -0.012 0.000 3.006 221 G HA2 -0.144 3.821 3.960 0.007 0.000 0.195 221 G HA3 -0.144 3.821 3.960 0.007 0.000 0.195 221 G C 0.042 174.940 174.900 -0.003 0.000 1.034 221 G CA -0.403 44.688 45.100 -0.014 0.000 0.807 221 G HN 0.497 nan 8.290 nan 0.000 0.469 222 E N 0.436 120.639 120.200 0.005 0.000 2.390 222 E HA 0.520 4.875 4.350 0.007 0.000 0.277 222 E C -1.948 174.676 176.600 0.040 0.000 0.939 222 E CA -0.671 55.743 56.400 0.024 0.000 0.769 222 E CB 1.994 31.715 29.700 0.035 0.000 1.251 222 E HN 0.159 nan 8.360 nan 0.000 0.450 223 D N 1.866 122.289 120.400 0.039 0.000 2.336 223 D HA 0.097 4.741 4.640 0.007 0.000 0.249 223 D C 0.370 176.709 176.300 0.065 0.000 1.213 223 D CA 0.019 54.045 54.000 0.044 0.000 0.870 223 D CB 0.837 41.654 40.800 0.028 0.000 1.076 223 D HN 0.189 nan 8.370 nan 0.000 0.483 224 Q N 1.926 121.782 119.800 0.093 0.000 2.331 224 Q HA -0.056 4.289 4.340 0.007 0.000 0.203 224 Q C 1.866 177.926 176.000 0.100 0.000 0.944 224 Q CA 0.909 56.787 55.803 0.125 0.000 0.892 224 Q CB -0.210 28.659 28.738 0.217 0.000 0.983 224 Q HN 0.761 nan 8.270 nan 0.000 0.482 225 T N -1.548 113.051 114.554 0.075 0.000 2.996 225 T HA -0.182 4.172 4.350 0.007 0.000 0.271 225 T C 1.591 176.317 174.700 0.043 0.000 1.126 225 T CA 1.280 63.414 62.100 0.057 0.000 1.103 225 T CB 0.029 68.917 68.868 0.033 0.000 0.870 225 T HN 0.245 nan 8.240 nan 0.000 0.528 226 Q N 0.329 120.152 119.800 0.039 0.000 2.352 226 Q HA 0.069 4.413 4.340 0.007 0.000 0.212 226 Q C 0.128 176.142 176.000 0.024 0.000 0.888 226 Q CA 0.475 56.293 55.803 0.025 0.000 0.934 226 Q CB 0.392 29.142 28.738 0.019 0.000 1.093 226 Q HN 0.523 nan 8.270 nan 0.000 0.523 227 D N 0.051 120.470 120.400 0.032 0.000 2.623 227 D HA 0.120 4.764 4.640 0.007 0.000 0.252 227 D C -1.143 175.171 176.300 0.022 0.000 1.294 227 D CA 0.116 54.126 54.000 0.016 0.000 0.824 227 D CB 1.233 42.035 40.800 0.003 0.000 1.070 227 D HN -0.092 nan 8.370 nan 0.000 0.487 228 T N 0.744 115.332 114.554 0.056 0.000 2.770 228 T HA 0.178 4.532 4.350 0.007 0.000 0.297 228 T C -0.205 174.540 174.700 0.075 0.000 0.997 228 T CA -0.601 61.559 62.100 0.101 0.000 0.949 228 T CB 1.491 70.462 68.868 0.170 0.000 0.941 228 T HN 0.038 nan 8.240 nan 0.000 0.457 229 E N 4.397 124.649 120.200 0.087 0.000 2.223 229 E HA 0.303 4.657 4.350 0.007 0.000 0.282 229 E C -0.947 175.657 176.600 0.006 0.000 1.046 229 E CA -0.346 56.092 56.400 0.063 0.000 0.857 229 E CB 0.486 30.260 29.700 0.124 0.000 1.055 229 E HN 0.530 nan 8.360 nan 0.000 0.409 230 L N 5.471 126.614 121.223 -0.134 0.000 2.341 230 L HA 0.368 4.712 4.340 0.007 0.000 0.278 230 L C -0.104 176.476 176.870 -0.483 0.000 1.005 230 L CA -1.125 53.538 54.840 -0.295 0.000 0.818 230 L CB 1.753 43.711 42.059 -0.168 0.000 1.259 230 L HN 0.440 nan 8.230 nan 0.000 0.418 231 V N -0.306 119.081 119.914 -0.878 0.000 3.083 231 V HA 0.342 4.466 4.120 0.007 0.000 0.306 231 V C 0.205 176.064 176.094 -0.392 0.000 1.077 231 V CA -0.888 60.976 62.300 -0.726 0.000 1.073 231 V CB 1.168 32.328 31.823 -1.105 0.000 1.081 231 V HN 0.826 nan 8.190 nan 0.000 0.474 232 E N 0.699 120.757 120.200 -0.236 0.000 2.384 232 E HA 0.131 4.485 4.350 0.007 0.000 0.266 232 E C -0.196 176.363 176.600 -0.069 0.000 1.012 232 E CA -0.333 55.995 56.400 -0.120 0.000 0.901 232 E CB 0.613 30.271 29.700 -0.069 0.000 0.967 232 E HN 0.848 nan 8.360 nan 0.000 0.435 233 T N 5.563 120.113 114.554 -0.006 0.000 2.822 233 T HA -0.011 4.343 4.350 0.007 0.000 0.288 233 T C 0.111 174.902 174.700 0.152 0.000 0.991 233 T CA 0.337 62.504 62.100 0.111 0.000 1.176 233 T CB -0.122 68.829 68.868 0.137 0.000 0.951 233 T HN 0.413 nan 8.240 nan 0.000 0.526 234 R N 4.270 124.883 120.500 0.189 0.000 2.732 234 R HA 0.568 4.913 4.340 0.007 0.000 0.278 234 R C -3.101 173.308 176.300 0.182 0.000 0.976 234 R CA -2.528 53.675 56.100 0.172 0.000 0.963 234 R CB 1.270 31.642 30.300 0.119 0.000 1.150 234 R HN 0.242 nan 8.270 nan 0.000 0.478 235 P HA 0.092 nan 4.420 nan 0.000 0.282 235 P C 0.087 177.280 177.300 -0.179 0.000 1.274 235 P CA -0.085 62.888 63.100 -0.211 0.000 0.770 235 P CB 1.664 33.279 31.700 -0.142 0.000 0.867 236 A N 4.126 126.793 122.820 -0.255 0.000 1.972 236 A HA 0.111 4.435 4.320 0.007 0.000 0.219 236 A C 1.786 179.289 177.584 -0.134 0.000 1.169 236 A CA 1.852 53.799 52.037 -0.149 0.000 0.635 236 A CB -1.398 17.511 19.000 -0.152 0.000 0.810 236 A HN 0.676 nan 8.150 nan 0.000 0.446 237 G N -0.541 108.147 108.800 -0.187 0.000 2.195 237 G HA2 -0.267 3.697 3.960 0.007 0.000 0.224 237 G HA3 -0.267 3.697 3.960 0.007 0.000 0.224 237 G C 0.420 175.250 174.900 -0.116 0.000 0.990 237 G CA 0.928 45.949 45.100 -0.131 0.000 0.639 237 G HN 0.841 nan 8.290 nan 0.000 0.514 238 D N 0.022 120.345 120.400 -0.128 0.000 2.369 238 D HA 0.434 5.079 4.640 0.007 0.000 0.211 238 D C 1.745 177.980 176.300 -0.107 0.000 1.077 238 D CA 0.840 54.782 54.000 -0.096 0.000 0.842 238 D CB -0.196 40.559 40.800 -0.075 0.000 0.947 238 D HN 1.585 nan 8.370 nan 0.000 0.509 239 G N -0.054 108.648 108.800 -0.164 0.000 2.278 239 G HA2 -0.237 3.728 3.960 0.007 0.000 0.210 239 G HA3 -0.237 3.728 3.960 0.007 0.000 0.210 239 G C 0.629 175.420 174.900 -0.182 0.000 1.000 239 G CA 0.226 45.242 45.100 -0.141 0.000 0.635 239 G HN 0.719 nan 8.290 nan 0.000 0.495 240 T N -1.032 113.390 114.554 -0.219 0.000 2.867 240 T HA 0.788 5.142 4.350 0.007 0.000 0.286 240 T C -0.029 174.299 174.700 -0.619 0.000 1.022 240 T CA -0.348 61.666 62.100 -0.144 0.000 0.933 240 T CB 1.652 70.485 68.868 -0.059 0.000 1.280 240 T HN 0.486 nan 8.240 nan 0.000 0.566 241 F N -0.667 119.033 119.950 -0.416 0.000 2.629 241 F HA 0.607 5.138 4.527 0.007 0.000 0.316 241 F C 0.000 175.263 175.800 -0.895 0.000 1.081 241 F CA -1.032 56.628 58.000 -0.566 0.000 0.954 241 F CB 2.390 41.104 39.000 -0.476 0.000 1.337 241 F HN 0.580 nan 8.300 nan 0.000 0.474 242 Q N 0.821 120.530 119.800 -0.151 0.000 2.456 242 Q HA 0.683 5.027 4.340 0.007 0.000 0.283 242 Q C -1.491 174.737 176.000 0.380 0.000 1.084 242 Q CA -1.313 54.579 55.803 0.149 0.000 0.801 242 Q CB 3.889 32.778 28.738 0.251 0.000 1.434 242 Q HN 0.537 nan 8.270 nan 0.000 0.419 243 K N 1.237 121.923 120.400 0.477 0.000 2.587 243 K HA 0.499 4.823 4.320 0.007 0.000 0.276 243 K C -2.049 174.641 176.600 0.149 0.000 0.956 243 K CA -0.638 55.779 56.287 0.217 0.000 0.857 243 K CB 1.924 34.548 32.500 0.207 0.000 1.431 243 K HN 0.770 nan 8.250 nan 0.000 0.420 244 W N 1.141 122.348 121.300 -0.154 0.000 3.127 244 W HA 0.780 5.444 4.660 0.007 0.000 0.330 244 W C -1.891 174.489 176.519 -0.233 0.000 1.187 244 W CA -1.017 56.098 57.345 -0.384 0.000 1.198 244 W CB 1.255 30.065 29.460 -1.083 0.000 1.408 244 W HN 0.668 nan 8.180 nan 0.000 0.529 245 A N 2.061 125.031 122.820 0.250 0.000 2.331 245 A HA 0.884 5.209 4.320 0.007 0.000 0.320 245 A C -0.976 176.967 177.584 0.598 0.000 1.138 245 A CA -0.561 51.675 52.037 0.332 0.000 0.790 245 A CB 1.228 20.333 19.000 0.174 0.000 1.206 245 A HN 1.153 nan 8.150 nan 0.000 0.470 246 A N 1.148 124.298 122.820 0.549 0.000 2.380 246 A HA 0.864 5.189 4.320 0.007 0.000 0.315 246 A C -0.911 176.702 177.584 0.047 0.000 1.101 246 A CA -0.679 51.537 52.037 0.298 0.000 0.771 246 A CB 1.661 20.773 19.000 0.186 0.000 1.287 246 A HN 2.014 nan 8.150 nan 0.000 0.436 247 V N 1.633 121.366 119.914 -0.302 0.000 3.012 247 V HA 0.561 4.686 4.120 0.007 0.000 0.307 247 V C -1.179 174.633 176.094 -0.469 0.000 1.166 247 V CA -0.456 61.578 62.300 -0.444 0.000 0.974 247 V CB 2.282 33.643 31.823 -0.770 0.000 1.040 247 V HN 0.852 nan 8.190 nan 0.000 0.428 248 V N 6.226 125.931 119.914 -0.347 0.000 2.439 248 V HA 0.709 4.833 4.120 0.007 0.000 0.282 248 V C 0.030 175.895 176.094 -0.382 0.000 1.039 248 V CA 0.167 62.277 62.300 -0.318 0.000 0.913 248 V CB 1.496 33.202 31.823 -0.195 0.000 0.983 248 V HN 0.996 nan 8.190 nan 0.000 0.460 249 V N 3.305 122.976 119.914 -0.405 0.000 3.130 249 V HA 0.775 4.900 4.120 0.007 0.000 0.310 249 V C -2.977 173.004 176.094 -0.189 0.000 1.158 249 V CA -2.914 59.138 62.300 -0.413 0.000 1.029 249 V CB 2.337 33.656 31.823 -0.841 0.000 1.057 249 V HN 0.646 nan 8.190 nan 0.000 0.436 250 P HA 0.311 nan 4.420 nan 0.000 0.276 250 P C -0.157 177.150 177.300 0.012 0.000 1.235 250 P CA 0.302 63.399 63.100 -0.005 0.000 0.772 250 P CB 0.641 32.372 31.700 0.051 0.000 0.871 251 S N 2.237 117.941 115.700 0.007 0.000 2.558 251 S HA 0.291 4.765 4.470 0.007 0.000 0.288 251 S C 1.610 176.253 174.600 0.072 0.000 1.318 251 S CA 1.109 59.332 58.200 0.039 0.000 1.056 251 S CB -0.488 62.731 63.200 0.032 0.000 0.853 251 S HN 0.919 nan 8.310 nan 0.000 0.505 252 G N 1.793 110.656 108.800 0.105 0.000 2.162 252 G HA2 -0.268 3.696 3.960 0.007 0.000 0.260 252 G HA3 -0.268 3.696 3.960 0.007 0.000 0.260 252 G C 0.476 175.449 174.900 0.121 0.000 0.976 252 G CA 0.702 45.868 45.100 0.111 0.000 0.655 252 G HN 0.589 nan 8.290 nan 0.000 0.533 253 K N 0.191 120.679 120.400 0.147 0.000 2.477 253 K HA 0.247 4.571 4.320 0.007 0.000 0.208 253 K C 2.007 178.781 176.600 0.290 0.000 1.117 253 K CA 0.641 57.038 56.287 0.184 0.000 1.039 253 K CB 0.231 32.844 32.500 0.188 0.000 0.937 253 K HN 0.366 nan 8.250 nan 0.000 0.570 254 E N 0.637 120.993 120.200 0.261 0.000 2.070 254 E HA -0.251 4.103 4.350 0.007 0.000 0.197 254 E C 0.928 177.764 176.600 0.394 0.000 1.004 254 E CA 1.075 57.659 56.400 0.308 0.000 0.805 254 E CB -0.138 29.743 29.700 0.302 0.000 0.744 254 E HN 0.281 nan 8.360 nan 0.000 0.451 255 Q N 0.389 120.365 119.800 0.294 0.000 2.508 255 Q HA -0.059 4.285 4.340 0.007 0.000 0.214 255 Q C 1.636 177.743 176.000 0.178 0.000 0.979 255 Q CA 0.652 56.588 55.803 0.220 0.000 0.911 255 Q CB -0.174 28.642 28.738 0.130 0.000 0.969 255 Q HN 0.387 nan 8.270 nan 0.000 0.504 256 R N -0.675 119.925 120.500 0.167 0.000 2.334 256 R HA 0.122 4.467 4.340 0.007 0.000 0.220 256 R C -0.196 176.009 176.300 -0.158 0.000 0.917 256 R CA 0.039 56.127 56.100 -0.019 0.000 1.073 256 R CB 0.340 30.568 30.300 -0.119 0.000 1.056 256 R HN 0.164 nan 8.270 nan 0.000 0.506 257 Y N 0.004 120.407 120.300 0.170 0.000 2.352 257 Y HA 0.301 4.855 4.550 0.007 0.000 0.339 257 Y C 0.289 176.446 175.900 0.428 0.000 0.992 257 Y CA -0.576 57.685 58.100 0.268 0.000 1.100 257 Y CB 2.316 40.853 38.460 0.128 0.000 1.192 257 Y HN -0.262 nan 8.280 nan 0.000 0.458 258 T N 2.858 117.754 114.554 0.570 0.000 2.881 258 T HA 0.209 4.563 4.350 0.007 0.000 0.291 258 T C -1.052 173.714 174.700 0.110 0.000 0.990 258 T CA -0.548 61.728 62.100 0.294 0.000 0.976 258 T CB 0.646 69.583 68.868 0.115 0.000 0.970 258 T HN 0.799 nan 8.240 nan 0.000 0.438 259 c N 5.573 123.989 118.600 -0.307 0.000 2.527 259 c HA 0.476 5.051 4.570 0.007 0.000 0.396 259 c C -0.080 173.734 174.090 -0.460 0.000 1.289 259 c CA -0.359 55.557 56.329 -0.689 0.000 2.047 259 c CB -0.731 41.119 42.510 -1.100 0.000 2.568 259 c HN 0.846 nan 8.230 nan 0.000 0.573 260 H N 3.798 122.700 119.070 -0.281 0.000 2.489 260 H HA 0.562 5.122 4.556 0.007 0.000 0.343 260 H C -0.881 174.353 175.328 -0.156 0.000 1.086 260 H CA -0.426 55.529 56.048 -0.154 0.000 1.198 260 H CB 1.847 31.552 29.762 -0.094 0.000 1.490 260 H HN 0.519 nan 8.280 nan 0.000 0.504 261 V N 3.626 123.526 119.914 -0.024 0.000 2.483 261 V HA 0.219 4.344 4.120 0.007 0.000 0.297 261 V C -0.309 175.773 176.094 -0.020 0.000 1.027 261 V CA -0.775 61.495 62.300 -0.051 0.000 0.855 261 V CB 1.944 33.725 31.823 -0.069 0.000 0.995 261 V HN 0.725 nan 8.190 nan 0.000 0.424 262 Q N 2.920 122.701 119.800 -0.031 0.000 2.331 262 Q HA 0.690 5.035 4.340 0.007 0.000 0.267 262 Q C -1.294 174.706 176.000 0.000 0.000 1.006 262 Q CA -0.628 55.167 55.803 -0.014 0.000 0.818 262 Q CB 2.679 31.399 28.738 -0.029 0.000 1.276 262 Q HN 0.899 nan 8.270 nan 0.000 0.450 263 H N -0.234 118.779 119.070 -0.095 0.000 3.064 263 H HA 0.060 4.620 4.556 0.007 0.000 0.352 263 H C -0.231 175.070 175.328 -0.046 0.000 1.260 263 H CA -0.445 55.540 56.048 -0.105 0.000 1.160 263 H CB 1.352 31.034 29.762 -0.133 0.000 1.879 263 H HN 0.715 nan 8.280 nan 0.000 0.544 264 E N 1.678 121.558 120.200 -0.533 0.000 2.511 264 E HA 0.039 4.393 4.350 0.007 0.000 0.196 264 E C 0.869 177.444 176.600 -0.043 0.000 1.066 264 E CA 0.673 56.926 56.400 -0.244 0.000 0.871 264 E CB 0.157 29.696 29.700 -0.268 0.000 0.863 264 E HN 0.652 nan 8.360 nan 0.000 0.520 265 G N 1.095 110.008 108.800 0.187 0.000 2.985 265 G HA2 0.143 4.107 3.960 0.007 0.000 0.209 265 G HA3 0.143 4.107 3.960 0.007 0.000 0.209 265 G C 0.417 175.426 174.900 0.182 0.000 1.165 265 G CA -0.246 45.021 45.100 0.277 0.000 0.776 265 G HN 0.087 nan 8.290 nan 0.000 0.541 266 L N -0.203 121.105 121.223 0.142 0.000 2.325 266 L HA 0.452 4.796 4.340 0.007 0.000 0.278 266 L C 1.397 178.299 176.870 0.052 0.000 1.023 266 L CA -0.928 53.966 54.840 0.090 0.000 0.811 266 L CB 2.089 44.198 42.059 0.083 0.000 1.249 266 L HN -0.023 nan 8.230 nan 0.000 0.431 267 R N 0.526 121.052 120.500 0.043 0.000 2.093 267 R HA 0.085 4.429 4.340 0.007 0.000 0.224 267 R C -0.244 176.070 176.300 0.023 0.000 1.101 267 R CA 0.734 56.851 56.100 0.029 0.000 0.979 267 R CB 0.248 30.564 30.300 0.027 0.000 0.877 267 R HN 0.548 nan 8.270 nan 0.000 0.441 268 E N 0.324 120.540 120.200 0.026 0.000 2.292 268 E HA 0.306 4.660 4.350 0.007 0.000 0.272 268 E C -2.636 173.979 176.600 0.025 0.000 0.881 268 E CA -2.452 53.961 56.400 0.022 0.000 0.754 268 E CB 1.927 31.639 29.700 0.020 0.000 1.201 268 E HN -0.145 nan 8.360 nan 0.000 0.425 269 P HA 0.002 nan 4.420 nan 0.000 0.264 269 P C -0.025 177.283 177.300 0.014 0.000 1.183 269 P CA 0.298 63.415 63.100 0.028 0.000 0.763 269 P CB 0.459 32.190 31.700 0.052 0.000 0.807 270 L N 2.368 123.589 121.223 -0.005 0.000 2.464 270 L HA 0.295 4.640 4.340 0.007 0.000 0.264 270 L C 0.708 177.518 176.870 -0.100 0.000 1.199 270 L CA 0.541 55.362 54.840 -0.033 0.000 0.818 270 L CB 0.470 42.515 42.059 -0.025 0.000 1.102 270 L HN 0.335 nan 8.230 nan 0.000 0.473 271 T N 3.144 117.625 114.554 -0.122 0.000 3.186 271 T HA 0.497 4.851 4.350 0.007 0.000 0.320 271 T C -1.000 173.621 174.700 -0.132 0.000 0.955 271 T CA -0.515 61.451 62.100 -0.222 0.000 1.030 271 T CB 0.761 69.487 68.868 -0.237 0.000 1.013 271 T HN 0.246 nan 8.240 nan 0.000 0.454 272 L N 1.285 122.431 121.223 -0.130 0.000 2.341 272 L HA 0.849 5.194 4.340 0.007 0.000 0.267 272 L C -0.063 176.823 176.870 0.028 0.000 1.009 272 L CA -1.198 53.623 54.840 -0.031 0.000 0.819 272 L CB 0.962 43.027 42.059 0.011 0.000 1.323 272 L HN 0.349 nan 8.230 nan 0.000 0.425 273 R N -0.342 120.223 120.500 0.108 0.000 2.960 273 R HA 0.513 4.857 4.340 0.007 0.000 0.249 273 R C -1.511 174.964 176.300 0.292 0.000 1.192 273 R CA -0.681 55.557 56.100 0.229 0.000 1.035 273 R CB 1.462 31.873 30.300 0.186 0.000 1.234 273 R HN 0.767 nan 8.270 nan 0.000 0.493 274 W N 1.871 123.270 121.300 0.164 0.000 2.238 274 W HA 0.128 4.793 4.660 0.008 0.000 0.321 274 W C -0.767 175.781 176.519 0.048 0.000 1.293 274 W CA -0.240 57.172 57.345 0.112 0.000 1.204 274 W CB 0.643 30.153 29.460 0.083 0.000 1.167 274 W HN 0.378 nan 8.180 nan 0.000 0.553 275 E N 7.064 126.965 120.200 -0.500 0.000 2.149 275 E HA 0.219 4.574 4.350 0.007 0.000 0.255 275 E C -1.887 174.175 176.600 -0.896 0.000 0.888 275 E CA -1.662 54.397 56.400 -0.569 0.000 0.742 275 E CB 0.749 30.323 29.700 -0.210 0.000 1.164 275 E HN 0.257 nan 8.360 nan 0.000 0.422 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.538 63.100 -0.936 0.000 0.800 276 P CB 0.000 31.170 31.700 -0.883 0.000 0.726