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 1zgq_1_D DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.538 175.510 0.046 0.000 1.280 6 N CA 0.000 53.080 53.050 0.049 0.000 0.885 6 N CB 0.000 38.516 38.487 0.048 0.000 1.341 7 V N 0.849 120.795 119.914 0.052 0.000 3.041 7 V HA 0.352 4.467 4.120 -0.008 0.000 0.260 7 V C 0.983 177.059 176.094 -0.029 0.000 1.105 7 V CA 0.907 63.217 62.300 0.016 0.000 1.125 7 V CB -0.306 31.538 31.823 0.035 0.000 0.730 7 V HN 0.530 nan 8.190 nan 0.000 0.479 8 I N 2.460 123.044 120.570 0.023 0.000 2.306 8 I HA 0.386 4.551 4.170 -0.008 0.000 0.288 8 I C 0.224 176.443 176.117 0.171 0.000 1.036 8 I CA -0.357 60.951 61.300 0.014 0.000 1.221 8 I CB 0.834 38.849 38.000 0.025 0.000 1.385 8 I HN 0.094 nan 8.210 nan 0.000 0.472 9 K N 5.058 125.516 120.400 0.096 0.000 2.148 9 K HA 0.287 4.602 4.320 -0.008 0.000 0.239 9 K C 0.898 177.671 176.600 0.288 0.000 1.018 9 K CA -0.519 55.865 56.287 0.162 0.000 0.923 9 K CB 0.768 33.317 32.500 0.082 0.000 1.117 9 K HN 0.448 nan 8.250 nan 0.000 0.477 10 E N -0.031 120.322 120.200 0.255 0.000 2.204 10 E HA -0.126 4.219 4.350 -0.008 0.000 0.195 10 E C -0.161 176.641 176.600 0.337 0.000 0.990 10 E CA 0.968 57.556 56.400 0.314 0.000 0.821 10 E CB 0.017 29.833 29.700 0.193 0.000 0.750 10 E HN 0.253 nan 8.360 nan 0.000 0.477 11 F N 0.803 120.835 119.950 0.138 0.000 2.518 11 F HA 0.389 4.912 4.527 -0.007 0.000 0.323 11 F C -1.046 174.826 175.800 0.119 0.000 1.129 11 F CA -0.915 57.167 58.000 0.137 0.000 0.920 11 F CB 1.117 40.178 39.000 0.103 0.000 1.160 11 F HN -0.310 nan 8.300 nan 0.000 0.440 12 M N 6.058 125.356 119.600 -0.504 0.000 2.446 12 M HA 0.476 4.951 4.480 -0.008 0.000 0.294 12 M C -0.694 175.405 176.300 -0.334 0.000 1.158 12 M CA -0.489 54.596 55.300 -0.357 0.000 0.899 12 M CB 2.868 35.383 32.600 -0.142 0.000 1.687 12 M HN 0.636 nan 8.290 nan 0.000 0.455 13 R N 1.421 121.773 120.500 -0.246 0.000 2.674 13 R HA 0.894 5.229 4.340 -0.008 0.000 0.266 13 R C -1.094 175.313 176.300 0.178 0.000 1.016 13 R CA -0.503 55.541 56.100 -0.094 0.000 1.062 13 R CB 1.904 32.137 30.300 -0.112 0.000 1.142 13 R HN 0.649 nan 8.270 nan 0.000 0.517 14 F N -1.561 118.390 119.950 0.001 0.000 2.668 14 F HA 0.521 5.044 4.527 -0.007 0.000 0.309 14 F C -1.666 174.106 175.800 -0.047 0.000 1.117 14 F CA -1.293 56.678 58.000 -0.048 0.000 0.951 14 F CB 1.402 40.326 39.000 -0.127 0.000 1.323 14 F HN 0.302 nan 8.300 nan 0.000 0.451 15 K N 2.394 122.917 120.400 0.204 0.000 2.378 15 K HA 0.817 5.132 4.320 -0.008 0.000 0.252 15 K C -2.105 174.670 176.600 0.293 0.000 0.931 15 K CA -1.086 55.299 56.287 0.163 0.000 0.794 15 K CB 2.691 35.241 32.500 0.083 0.000 1.181 15 K HN 0.773 nan 8.250 nan 0.000 0.425 16 V N 2.187 122.316 119.914 0.358 0.000 2.876 16 V HA 0.625 4.740 4.120 -0.008 0.000 0.312 16 V C -1.462 174.838 176.094 0.342 0.000 1.085 16 V CA -0.834 61.742 62.300 0.460 0.000 0.945 16 V CB 2.054 34.328 31.823 0.751 0.000 1.017 16 V HN 0.920 nan 8.190 nan 0.000 0.428 17 R N 5.809 126.504 120.500 0.325 0.000 2.574 17 R HA 0.648 4.983 4.340 -0.008 0.000 0.288 17 R C -1.528 174.926 176.300 0.257 0.000 1.004 17 R CA -0.621 55.633 56.100 0.257 0.000 0.895 17 R CB 1.901 32.300 30.300 0.166 0.000 1.191 17 R HN 0.854 nan 8.270 nan 0.000 0.444 18 M N 3.574 123.345 119.600 0.285 0.000 2.321 18 M HA 0.397 4.872 4.480 -0.008 0.000 0.315 18 M C -1.441 174.909 176.300 0.084 0.000 1.052 18 M CA -0.424 54.998 55.300 0.204 0.000 0.936 18 M CB 2.094 34.884 32.600 0.317 0.000 1.639 18 M HN 0.647 nan 8.290 nan 0.000 0.433 19 E N 3.212 123.392 120.200 -0.033 0.000 2.145 19 E HA 0.601 4.946 4.350 -0.008 0.000 0.262 19 E C -0.627 175.806 176.600 -0.279 0.000 0.883 19 E CA -0.558 55.755 56.400 -0.144 0.000 0.748 19 E CB 2.149 31.800 29.700 -0.082 0.000 1.140 19 E HN 0.895 nan 8.360 nan 0.000 0.417 20 G N 1.254 109.632 108.800 -0.702 0.000 2.733 20 G HA2 0.670 4.625 3.960 -0.008 0.000 0.288 20 G HA3 0.670 4.625 3.960 -0.008 0.000 0.288 20 G C -0.934 173.500 174.900 -0.776 0.000 1.373 20 G CA -0.463 44.180 45.100 -0.763 0.000 0.895 20 G HN 0.275 nan 8.290 nan 0.000 0.479 21 T N -0.234 114.221 114.554 -0.165 0.000 3.109 21 T HA 0.514 4.859 4.350 -0.008 0.000 0.311 21 T C -1.114 173.744 174.700 0.264 0.000 1.011 21 T CA -0.319 61.834 62.100 0.089 0.000 1.026 21 T CB 1.719 70.606 68.868 0.031 0.000 1.047 21 T HN 0.488 nan 8.240 nan 0.000 0.448 22 V N 3.772 123.839 119.914 0.256 0.000 2.483 22 V HA 0.421 4.536 4.120 -0.008 0.000 0.297 22 V C 0.158 176.283 176.094 0.053 0.000 1.027 22 V CA -1.006 61.296 62.300 0.002 0.000 0.855 22 V CB 1.379 32.723 31.823 -0.798 0.000 0.995 22 V HN 0.990 nan 8.190 nan 0.000 0.424 23 N N 3.944 122.715 118.700 0.117 0.000 2.710 23 N HA -0.219 4.516 4.740 -0.008 0.000 0.249 23 N C 1.166 176.752 175.510 0.127 0.000 1.059 23 N CA 1.915 55.039 53.050 0.123 0.000 0.720 23 N CB -0.999 37.562 38.487 0.125 0.000 0.983 23 N HN 1.507 nan 8.380 nan 0.000 0.544 24 G N -1.805 107.069 108.800 0.123 0.000 2.199 24 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.254 24 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.254 24 G C -0.111 174.886 174.900 0.162 0.000 0.982 24 G CA 0.491 45.660 45.100 0.116 0.000 0.632 24 G HN 0.831 nan 8.290 nan 0.000 0.529 25 H N 1.851 121.008 119.070 0.145 0.000 2.652 25 H HA 0.588 5.139 4.556 -0.008 0.000 0.298 25 H C 0.288 175.801 175.328 0.310 0.000 1.076 25 H CA -0.179 56.003 56.048 0.223 0.000 1.360 25 H CB 0.445 30.379 29.762 0.286 0.000 1.421 25 H HN 0.431 nan 8.280 nan 0.000 0.464 26 E N 5.371 125.540 120.200 -0.052 0.000 2.283 26 E HA 0.286 4.631 4.350 -0.008 0.000 0.278 26 E C -0.899 175.776 176.600 0.124 0.000 1.027 26 E CA -0.518 55.881 56.400 -0.002 0.000 0.843 26 E CB 1.265 30.925 29.700 -0.067 0.000 1.062 26 E HN 0.506 nan 8.360 nan 0.000 0.401 27 F N -0.931 119.072 119.950 0.089 0.000 2.686 27 F HA 0.597 5.119 4.527 -0.008 0.000 0.311 27 F C -0.962 174.916 175.800 0.129 0.000 1.128 27 F CA -1.126 56.960 58.000 0.144 0.000 0.946 27 F CB 1.501 40.669 39.000 0.280 0.000 1.336 27 F HN 0.193 nan 8.300 nan 0.000 0.457 28 E N 1.912 122.282 120.200 0.284 0.000 2.275 28 E HA 0.673 5.018 4.350 -0.008 0.000 0.270 28 E C -1.498 175.292 176.600 0.316 0.000 0.882 28 E CA -0.678 55.839 56.400 0.195 0.000 0.758 28 E CB 3.130 32.898 29.700 0.115 0.000 1.195 28 E HN 0.611 nan 8.360 nan 0.000 0.419 29 I N 1.942 122.711 120.570 0.332 0.000 2.608 29 I HA 0.364 4.530 4.170 -0.008 0.000 0.295 29 I C -0.470 175.803 176.117 0.261 0.000 1.049 29 I CA -0.581 60.926 61.300 0.346 0.000 1.063 29 I CB 2.078 40.382 38.000 0.506 0.000 1.248 29 I HN 0.378 nan 8.210 nan 0.000 0.424 30 E N 3.001 123.309 120.200 0.180 0.000 2.293 30 E HA 0.759 5.104 4.350 -0.008 0.000 0.270 30 E C -0.720 175.928 176.600 0.080 0.000 0.879 30 E CA -0.796 55.688 56.400 0.139 0.000 0.756 30 E CB 2.943 32.707 29.700 0.107 0.000 1.208 30 E HN 0.797 nan 8.360 nan 0.000 0.428 31 G N 1.487 110.337 108.800 0.082 0.000 2.677 31 G HA2 0.464 4.420 3.960 -0.008 0.000 0.291 31 G HA3 0.464 4.420 3.960 -0.008 0.000 0.291 31 G C -1.360 173.544 174.900 0.006 0.000 1.435 31 G CA -0.576 44.535 45.100 0.018 0.000 0.826 31 G HN 0.384 nan 8.290 nan 0.000 0.491 32 E N -0.881 119.265 120.200 -0.090 0.000 2.222 32 E HA 0.626 4.971 4.350 -0.008 0.000 0.267 32 E C -0.210 176.139 176.600 -0.419 0.000 0.884 32 E CA -0.840 55.444 56.400 -0.192 0.000 0.764 32 E CB 2.555 32.185 29.700 -0.118 0.000 1.169 32 E HN 0.731 nan 8.360 nan 0.000 0.413 33 G N 1.593 109.873 108.800 -0.866 0.000 2.733 33 G HA2 0.669 4.624 3.960 -0.008 0.000 0.288 33 G HA3 0.669 4.624 3.960 -0.008 0.000 0.288 33 G C -1.301 173.092 174.900 -0.844 0.000 1.373 33 G CA -0.615 43.724 45.100 -1.269 0.000 0.895 33 G HN 0.572 nan 8.290 nan 0.000 0.479 34 E N -1.699 118.219 120.200 -0.471 0.000 2.416 34 E HA 0.721 5.066 4.350 -0.008 0.000 0.280 34 E C -0.412 176.134 176.600 -0.091 0.000 1.055 34 E CA -0.869 55.421 56.400 -0.183 0.000 0.825 34 E CB 1.747 31.434 29.700 -0.022 0.000 1.312 34 E HN 1.585 nan 8.360 nan 0.000 0.452 35 G N 0.286 109.050 108.800 -0.060 0.000 2.320 35 G HA2 0.369 4.324 3.960 -0.008 0.000 0.296 35 G HA3 0.369 4.324 3.960 -0.008 0.000 0.296 35 G C -1.645 173.380 174.900 0.209 0.000 1.306 35 G CA -1.117 44.008 45.100 0.042 0.000 0.836 35 G HN 0.371 nan 8.290 nan 0.000 0.517 36 R N 1.001 121.542 120.500 0.068 0.000 2.312 36 R HA 0.325 4.660 4.340 -0.008 0.000 0.310 36 R C -2.017 174.337 176.300 0.090 0.000 1.064 36 R CA -1.600 54.550 56.100 0.083 0.000 0.983 36 R CB 2.368 32.650 30.300 -0.029 0.000 1.139 36 R HN 0.196 nan 8.270 nan 0.000 0.536 37 P HA -0.193 nan 4.420 nan 0.000 0.217 37 P C 0.275 177.383 177.300 -0.320 0.000 1.151 37 P CA 1.512 64.457 63.100 -0.258 0.000 0.849 37 P CB 0.127 31.482 31.700 -0.576 0.000 0.787 38 Y N -1.211 119.108 120.300 0.032 0.000 2.482 38 Y HA 0.099 4.644 4.550 -0.008 0.000 0.270 38 Y C 1.986 177.924 175.900 0.064 0.000 1.152 38 Y CA 0.461 58.588 58.100 0.046 0.000 1.292 38 Y CB -0.377 38.109 38.460 0.043 0.000 1.070 38 Y HN 0.054 nan 8.280 nan 0.000 0.528 39 E N -0.800 119.496 120.200 0.160 0.000 2.431 39 E HA 0.184 4.530 4.350 -0.008 0.000 0.200 39 E C 1.223 177.926 176.600 0.171 0.000 0.995 39 E CA 0.447 56.951 56.400 0.173 0.000 0.915 39 E CB 0.462 30.288 29.700 0.211 0.000 0.930 39 E HN 0.402 nan 8.360 nan 0.000 0.496 40 G N 2.471 111.319 108.800 0.080 0.000 2.171 40 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.238 40 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.238 40 G C -0.356 174.616 174.900 0.120 0.000 1.039 40 G CA 0.636 45.787 45.100 0.086 0.000 0.759 40 G HN 0.532 nan 8.290 nan 0.000 0.501 41 H N -2.131 116.973 119.070 0.057 0.000 3.046 41 H HA 0.722 5.273 4.556 -0.008 0.000 0.363 41 H C -0.638 174.637 175.328 -0.089 0.000 1.203 41 H CA -0.706 55.291 56.048 -0.084 0.000 1.169 41 H CB 0.870 30.605 29.762 -0.044 0.000 1.851 41 H HN 0.539 nan 8.280 nan 0.000 0.546 42 N N -0.004 118.599 118.700 -0.162 0.000 2.591 42 N HA 0.585 5.320 4.740 -0.008 0.000 0.263 42 N C -1.539 173.942 175.510 -0.048 0.000 1.308 42 N CA -0.821 52.119 53.050 -0.183 0.000 0.837 42 N CB 2.814 40.957 38.487 -0.574 0.000 1.548 42 N HN 0.901 nan 8.380 nan 0.000 0.493 43 T N -1.993 112.596 114.554 0.058 0.000 2.916 43 T HA 0.755 5.101 4.350 -0.008 0.000 0.292 43 T C -1.102 173.615 174.700 0.029 0.000 1.055 43 T CA -0.829 61.348 62.100 0.129 0.000 1.009 43 T CB 1.676 70.658 68.868 0.190 0.000 1.118 43 T HN 0.617 nan 8.240 nan 0.000 0.497 44 V N 0.667 120.619 119.914 0.064 0.000 2.969 44 V HA 0.705 4.820 4.120 -0.008 0.000 0.304 44 V C -1.575 174.518 176.094 -0.000 0.000 1.192 44 V CA -0.882 61.405 62.300 -0.022 0.000 0.962 44 V CB 2.154 34.081 31.823 0.175 0.000 1.045 44 V HN 1.176 nan 8.190 nan 0.000 0.428 45 K N 6.418 126.779 120.400 -0.066 0.000 2.307 45 K HA 0.674 4.989 4.320 -0.008 0.000 0.263 45 K C -1.677 174.876 176.600 -0.078 0.000 0.973 45 K CA -0.671 55.581 56.287 -0.058 0.000 0.846 45 K CB 1.258 33.722 32.500 -0.059 0.000 1.100 45 K HN 0.541 nan 8.250 nan 0.000 0.438 46 L N 3.846 125.012 121.223 -0.095 0.000 2.330 46 L HA 0.565 4.901 4.340 -0.008 0.000 0.271 46 L C -0.498 176.328 176.870 -0.073 0.000 1.013 46 L CA -0.629 54.151 54.840 -0.101 0.000 0.816 46 L CB 1.436 43.422 42.059 -0.121 0.000 1.287 46 L HN 0.737 nan 8.230 nan 0.000 0.435 47 K N 0.238 120.638 120.400 -0.001 0.000 2.535 47 K HA 0.580 4.895 4.320 -0.008 0.000 0.250 47 K C -1.438 175.228 176.600 0.110 0.000 0.948 47 K CA -0.758 55.541 56.287 0.020 0.000 0.796 47 K CB 1.953 34.456 32.500 0.005 0.000 1.216 47 K HN 0.136 nan 8.250 nan 0.000 0.432 48 V N 3.458 123.451 119.914 0.132 0.000 2.397 48 V HA -0.001 4.114 4.120 -0.008 0.000 0.262 48 V C 1.450 177.635 176.094 0.152 0.000 1.047 48 V CA 0.268 62.693 62.300 0.207 0.000 1.003 48 V CB 0.311 32.263 31.823 0.215 0.000 1.037 48 V HN 1.081 nan 8.190 nan 0.000 0.480 49 T N 1.523 116.174 114.554 0.162 0.000 3.035 49 T HA 0.122 4.468 4.350 -0.008 0.000 0.259 49 T C 0.586 175.357 174.700 0.118 0.000 1.078 49 T CA 0.367 62.539 62.100 0.120 0.000 1.132 49 T CB 0.390 69.322 68.868 0.107 0.000 0.900 49 T HN 0.490 nan 8.240 nan 0.000 0.480 50 K N -0.596 119.899 120.400 0.157 0.000 2.527 50 K HA 0.483 4.799 4.320 -0.008 0.000 0.260 50 K C 0.206 176.932 176.600 0.211 0.000 0.937 50 K CA -0.121 56.252 56.287 0.144 0.000 0.826 50 K CB 1.480 34.044 32.500 0.106 0.000 1.359 50 K HN 0.188 nan 8.250 nan 0.000 0.434 51 G N 1.189 110.097 108.800 0.181 0.000 2.159 51 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.256 51 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.256 51 G C 0.227 175.332 174.900 0.340 0.000 0.977 51 G CA -0.004 45.248 45.100 0.253 0.000 0.652 51 G HN 0.836 nan 8.290 nan 0.000 0.531 52 G N 0.614 109.541 108.800 0.212 0.000 2.395 52 G HA2 0.677 4.632 3.960 -0.008 0.000 0.283 52 G HA3 0.677 4.632 3.960 -0.008 0.000 0.283 52 G C -1.084 173.879 174.900 0.105 0.000 1.178 52 G CA -0.352 44.834 45.100 0.143 0.000 0.837 52 G HN 0.348 nan 8.290 nan 0.000 0.518 53 P HA 0.276 nan 4.420 nan 0.000 0.278 53 P C -0.284 176.971 177.300 -0.074 0.000 1.238 53 P CA -0.474 62.627 63.100 0.002 0.000 0.794 53 P CB 1.465 33.157 31.700 -0.014 0.000 0.955 54 L N 4.170 125.267 121.223 -0.210 0.000 2.367 54 L HA 0.181 4.516 4.340 -0.008 0.000 0.275 54 L C -0.972 175.559 176.870 -0.565 0.000 1.129 54 L CA -1.410 53.102 54.840 -0.548 0.000 0.839 54 L CB 0.578 42.044 42.059 -0.988 0.000 1.133 54 L HN 0.321 nan 8.230 nan 0.000 0.453 55 P HA 0.029 nan 4.420 nan 0.000 0.253 55 P C -0.510 176.684 177.300 -0.178 0.000 1.260 55 P CA 0.324 63.256 63.100 -0.280 0.000 0.800 55 P CB -0.088 31.480 31.700 -0.220 0.000 1.162 56 F N -1.737 118.048 119.950 -0.275 0.000 2.640 56 F HA 0.820 5.343 4.527 -0.006 0.000 0.324 56 F C -0.375 175.253 175.800 -0.288 0.000 1.077 56 F CA -2.236 55.590 58.000 -0.290 0.000 0.965 56 F CB 0.390 39.184 39.000 -0.343 0.000 1.351 56 F HN -0.218 nan 8.300 nan 0.000 0.487 57 A N 2.466 125.202 122.820 -0.138 0.000 2.524 57 A HA 0.031 4.347 4.320 -0.008 0.000 0.250 57 A C 0.751 178.237 177.584 -0.163 0.000 1.078 57 A CA -0.314 51.597 52.037 -0.209 0.000 0.761 57 A CB -0.359 18.551 19.000 -0.150 0.000 1.012 57 A HN 1.069 nan 8.150 nan 0.000 0.500 58 W N 2.746 123.779 121.300 -0.445 0.000 2.338 58 W HA -0.178 4.478 4.660 -0.006 0.000 0.304 58 W C 0.532 177.055 176.519 0.007 0.000 1.212 58 W CA 2.059 59.239 57.345 -0.276 0.000 1.264 58 W CB -0.157 29.080 29.460 -0.371 0.000 1.142 58 W HN 0.857 nan 8.180 nan 0.000 0.512 59 D N 1.211 121.632 120.400 0.036 0.000 2.220 59 D HA -0.268 4.367 4.640 -0.008 0.000 0.198 59 D C 1.947 178.458 176.300 0.352 0.000 1.001 59 D CA 2.365 56.440 54.000 0.125 0.000 0.875 59 D CB -0.721 39.973 40.800 -0.176 0.000 0.921 59 D HN 0.521 nan 8.370 nan 0.000 0.454 60 I N -2.371 118.359 120.570 0.267 0.000 2.830 60 I HA -0.109 4.056 4.170 -0.008 0.000 0.263 60 I C 1.860 178.205 176.117 0.379 0.000 1.230 60 I CA 0.867 62.487 61.300 0.533 0.000 1.480 60 I CB -0.214 38.060 38.000 0.458 0.000 1.095 60 I HN -0.092 nan 8.210 nan 0.000 0.455 61 L N 1.063 122.259 121.223 -0.046 0.000 2.354 61 L HA 0.050 4.385 4.340 -0.008 0.000 0.212 61 L C 2.855 179.610 176.870 -0.192 0.000 1.091 61 L CA 0.828 55.456 54.840 -0.352 0.000 0.828 61 L CB -0.484 41.137 42.059 -0.730 0.000 0.973 61 L HN 0.375 nan 8.230 nan 0.000 0.461 62 S N 0.910 116.639 115.700 0.048 0.000 2.387 62 S HA -0.093 4.372 4.470 -0.008 0.000 0.230 62 S C -0.812 173.975 174.600 0.312 0.000 1.035 62 S CA 0.964 59.397 58.200 0.389 0.000 1.014 62 S CB -1.686 61.862 63.200 0.581 0.000 0.836 62 S HN 0.243 nan 8.310 nan 0.000 0.466 63 P HA 0.227 nan 4.420 nan 0.000 0.255 63 P C 0.452 177.776 177.300 0.041 0.000 1.357 63 P CA 0.248 63.383 63.100 0.057 0.000 0.839 63 P CB 0.228 31.924 31.700 -0.008 0.000 1.356 64 Q N -1.576 118.200 119.800 -0.040 0.000 2.319 64 Q HA 0.230 4.565 4.340 -0.008 0.000 0.209 64 Q C 0.440 176.386 176.000 -0.090 0.000 0.884 64 Q CA 0.223 56.025 55.803 -0.002 0.000 0.938 64 Q CB 0.031 28.713 28.738 -0.093 0.000 1.098 64 Q HN 0.321 nan 8.270 nan 0.000 0.517 70 K N 0.875 121.228 120.400 -0.079 0.000 2.574 70 K HA 0.154 4.470 4.320 -0.008 0.000 0.193 70 K C 1.553 178.079 176.600 -0.124 0.000 1.035 70 K CA 0.589 56.801 56.287 -0.125 0.000 0.982 70 K CB -0.293 32.027 32.500 -0.300 0.000 0.795 70 K HN 0.518 nan 8.250 nan 0.000 0.491 71 V N 0.138 120.002 119.914 -0.084 0.000 3.041 71 V HA -0.142 3.973 4.120 -0.008 0.000 0.260 71 V C 0.890 176.762 176.094 -0.370 0.000 1.105 71 V CA 1.021 63.164 62.300 -0.263 0.000 1.125 71 V CB -0.404 31.150 31.823 -0.447 0.000 0.730 71 V HN 0.217 nan 8.190 nan 0.000 0.479 72 Y N -0.546 119.635 120.300 -0.199 0.000 2.490 72 Y HA 0.273 4.818 4.550 -0.008 0.000 0.281 72 Y C 1.035 176.859 175.900 -0.127 0.000 1.174 72 Y CA -0.126 57.878 58.100 -0.161 0.000 1.295 72 Y CB 0.061 38.454 38.460 -0.112 0.000 1.062 72 Y HN 0.025 nan 8.280 nan 0.000 0.522 73 V N 2.108 122.025 119.914 0.006 0.000 2.521 73 V HA -0.042 4.073 4.120 -0.008 0.000 0.286 73 V C 0.415 176.528 176.094 0.033 0.000 1.034 73 V CA -0.839 61.454 62.300 -0.012 0.000 1.045 73 V CB 0.817 32.610 31.823 -0.049 0.000 0.974 73 V HN 0.128 nan 8.190 nan 0.000 0.480 74 K N 4.233 124.626 120.400 -0.012 0.000 2.379 74 K HA 0.225 4.540 4.320 -0.008 0.000 0.284 74 K C -0.767 175.806 176.600 -0.044 0.000 1.044 74 K CA -0.223 56.081 56.287 0.028 0.000 0.974 74 K CB 0.168 32.697 32.500 0.048 0.000 0.962 74 K HN 0.787 nan 8.250 nan 0.000 0.474 75 H N 3.802 122.862 119.070 -0.015 0.000 2.538 75 H HA 0.338 4.889 4.556 -0.008 0.000 0.353 75 H C -2.045 173.269 175.328 -0.023 0.000 1.109 75 H CA -1.488 54.532 56.048 -0.046 0.000 1.192 75 H CB 1.400 31.101 29.762 -0.102 0.000 1.555 75 H HN 0.602 nan 8.280 nan 0.000 0.518 76 P HA 0.099 nan 4.420 nan 0.000 0.274 76 P C 0.346 177.674 177.300 0.046 0.000 1.246 76 P CA -0.376 62.753 63.100 0.048 0.000 0.795 76 P CB 1.070 32.782 31.700 0.021 0.000 1.006 77 A N 1.754 124.605 122.820 0.052 0.000 2.032 77 A HA -0.203 4.112 4.320 -0.008 0.000 0.221 77 A C 1.531 179.131 177.584 0.027 0.000 1.165 77 A CA 2.018 54.079 52.037 0.041 0.000 0.645 77 A CB -1.110 17.915 19.000 0.042 0.000 0.807 77 A HN 0.705 nan 8.150 nan 0.000 0.453 78 D N -0.852 119.571 120.400 0.039 0.000 2.340 78 D HA 0.079 4.715 4.640 -0.008 0.000 0.220 78 D C 0.307 176.609 176.300 0.004 0.000 1.039 78 D CA 0.092 54.125 54.000 0.054 0.000 0.866 78 D CB -0.235 40.645 40.800 0.133 0.000 0.913 78 D HN 0.451 nan 8.370 nan 0.000 0.523 79 I N 1.332 121.854 120.570 -0.081 0.000 2.390 79 I HA 0.246 4.411 4.170 -0.008 0.000 0.283 79 I C -2.462 173.536 176.117 -0.199 0.000 1.016 79 I CA -2.367 58.808 61.300 -0.209 0.000 1.151 79 I CB 1.903 39.660 38.000 -0.405 0.000 1.293 79 I HN -0.415 nan 8.210 nan 0.000 0.458 80 P HA -0.089 nan 4.420 nan 0.000 0.260 80 P C -0.430 176.689 177.300 -0.301 0.000 1.185 80 P CA 0.166 63.164 63.100 -0.170 0.000 0.763 80 P CB 0.366 32.003 31.700 -0.104 0.000 0.776 81 D N 3.038 123.238 120.400 -0.334 0.000 2.619 81 D HA -0.012 4.623 4.640 -0.008 0.000 0.224 81 D C 1.005 177.120 176.300 -0.309 0.000 1.133 81 D CA -0.377 53.283 54.000 -0.568 0.000 1.017 81 D CB -0.420 40.088 40.800 -0.487 0.000 1.077 81 D HN 0.321 nan 8.370 nan 0.000 0.503 82 Y N 3.132 123.205 120.300 -0.379 0.000 2.096 82 Y HA -0.336 4.209 4.550 -0.008 0.000 0.278 82 Y C 1.768 177.482 175.900 -0.309 0.000 1.192 82 Y CA 2.040 59.973 58.100 -0.278 0.000 1.143 82 Y CB 0.197 38.510 38.460 -0.245 0.000 0.963 82 Y HN 0.181 nan 8.280 nan 0.000 0.505 83 K N -0.178 119.973 120.400 -0.416 0.000 2.097 83 K HA -0.151 4.164 4.320 -0.008 0.000 0.205 83 K C 2.151 178.620 176.600 -0.218 0.000 1.050 83 K CA 1.641 57.545 56.287 -0.637 0.000 0.938 83 K CB -0.137 31.856 32.500 -0.845 0.000 0.718 83 K HN 0.311 nan 8.250 nan 0.000 0.442 84 K N 0.729 121.037 120.400 -0.152 0.000 2.062 84 K HA -0.019 4.296 4.320 -0.008 0.000 0.205 84 K C 1.990 178.647 176.600 0.095 0.000 1.051 84 K CA 0.840 57.139 56.287 0.020 0.000 0.941 84 K CB -0.010 32.424 32.500 -0.110 0.000 0.719 84 K HN 0.068 nan 8.250 nan 0.000 0.440 85 L N 1.273 122.467 121.223 -0.049 0.000 2.275 85 L HA -0.141 4.194 4.340 -0.008 0.000 0.215 85 L C 2.428 179.247 176.870 -0.086 0.000 1.119 85 L CA 0.964 55.775 54.840 -0.048 0.000 0.790 85 L CB -0.454 41.554 42.059 -0.083 0.000 0.919 85 L HN 0.241 nan 8.230 nan 0.000 0.443 86 S N -0.657 114.926 115.700 -0.196 0.000 2.453 86 S HA -0.052 4.413 4.470 -0.008 0.000 0.231 86 S C 0.699 175.142 174.600 -0.262 0.000 1.005 86 S CA 0.046 58.061 58.200 -0.308 0.000 0.949 86 S CB -0.451 62.457 63.200 -0.487 0.000 0.774 86 S HN 0.131 nan 8.310 nan 0.000 0.510 87 F N 2.847 122.810 119.950 0.021 0.000 2.380 87 F HA 0.366 4.889 4.527 -0.007 0.000 0.325 87 F C -0.645 175.178 175.800 0.039 0.000 1.136 87 F CA -2.032 56.013 58.000 0.076 0.000 1.171 87 F CB 0.461 39.552 39.000 0.151 0.000 1.230 87 F HN -0.056 nan 8.300 nan 0.000 0.554 88 P HA -0.152 nan 4.420 nan 0.000 0.222 88 P C 0.585 178.002 177.300 0.194 0.000 1.147 88 P CA 1.432 64.697 63.100 0.274 0.000 0.790 88 P CB 0.191 31.976 31.700 0.143 0.000 0.780 89 E N 0.234 120.449 120.200 0.024 0.000 2.031 89 E HA 0.129 4.474 4.350 -0.008 0.000 0.193 89 E C 1.441 177.924 176.600 -0.195 0.000 0.994 89 E CA 1.347 57.712 56.400 -0.059 0.000 0.800 89 E CB -0.738 28.914 29.700 -0.080 0.000 0.752 89 E HN 0.386 nan 8.360 nan 0.000 0.447 90 G N -0.378 108.092 108.800 -0.550 0.000 2.526 90 G HA2 -0.000 3.955 3.960 -0.008 0.000 0.250 90 G HA3 -0.000 3.955 3.960 -0.008 0.000 0.250 90 G C -0.760 173.884 174.900 -0.427 0.000 1.289 90 G CA -0.543 43.970 45.100 -0.978 0.000 0.947 90 G HN 0.402 nan 8.290 nan 0.000 0.517 91 F N -1.744 117.935 119.950 -0.451 0.000 2.685 91 F HA 0.912 5.434 4.527 -0.009 0.000 0.315 91 F C -0.606 175.162 175.800 -0.054 0.000 1.126 91 F CA -1.412 56.461 58.000 -0.211 0.000 0.950 91 F CB 1.533 40.421 39.000 -0.188 0.000 1.360 91 F HN 0.582 nan 8.300 nan 0.000 0.469 92 K N 2.008 122.450 120.400 0.070 0.000 2.259 92 K HA 0.413 4.728 4.320 -0.008 0.000 0.252 92 K C -1.668 175.059 176.600 0.211 0.000 0.936 92 K CA -0.755 55.501 56.287 -0.050 0.000 0.810 92 K CB 2.310 34.778 32.500 -0.053 0.000 1.143 92 K HN 0.812 nan 8.250 nan 0.000 0.427 93 W N 1.939 123.229 121.300 -0.017 0.000 2.819 93 W HA 0.559 5.213 4.660 -0.009 0.000 0.337 93 W C -1.065 175.390 176.519 -0.108 0.000 1.077 93 W CA -0.642 56.708 57.345 0.008 0.000 1.226 93 W CB 0.989 30.537 29.460 0.145 0.000 1.419 93 W HN 0.511 nan 8.180 nan 0.000 0.502 94 E N 2.108 122.408 120.200 0.166 0.000 2.312 94 E HA 0.613 4.958 4.350 -0.008 0.000 0.267 94 E C -1.264 175.388 176.600 0.087 0.000 0.894 94 E CA -1.162 55.250 56.400 0.020 0.000 0.773 94 E CB 3.658 33.317 29.700 -0.068 0.000 1.241 94 E HN 0.446 nan 8.360 nan 0.000 0.432 95 R N 1.037 121.547 120.500 0.017 0.000 2.643 95 R HA 0.514 4.849 4.340 -0.008 0.000 0.269 95 R C -2.008 174.197 176.300 -0.159 0.000 1.037 95 R CA -0.537 55.529 56.100 -0.057 0.000 0.894 95 R CB 1.763 32.089 30.300 0.042 0.000 1.238 95 R HN 0.311 nan 8.270 nan 0.000 0.459 96 V N 4.425 124.216 119.914 -0.204 0.000 2.487 96 V HA 0.500 4.616 4.120 -0.008 0.000 0.298 96 V C -0.268 175.647 176.094 -0.299 0.000 1.028 96 V CA -0.660 61.513 62.300 -0.210 0.000 0.860 96 V CB 1.813 33.547 31.823 -0.148 0.000 0.991 96 V HN 0.712 nan 8.190 nan 0.000 0.427 97 M N 4.697 124.110 119.600 -0.311 0.000 2.078 97 M HA 0.484 4.960 4.480 -0.008 0.000 0.320 97 M C -0.805 175.382 176.300 -0.189 0.000 0.969 97 M CA -0.382 54.669 55.300 -0.416 0.000 0.929 97 M CB 1.421 33.707 32.600 -0.523 0.000 1.504 97 M HN 0.522 nan 8.290 nan 0.000 0.419 98 N N 3.652 122.240 118.700 -0.187 0.000 2.485 98 N HA 0.393 5.128 4.740 -0.008 0.000 0.243 98 N C -1.253 174.208 175.510 -0.082 0.000 0.987 98 N CA -0.036 52.981 53.050 -0.055 0.000 0.940 98 N CB 0.807 39.269 38.487 -0.042 0.000 1.122 98 N HN 0.378 nan 8.380 nan 0.000 0.509 99 F N 0.897 120.831 119.950 -0.027 0.000 2.375 99 F HA 0.117 4.638 4.527 -0.009 0.000 0.333 99 F C 2.127 177.924 175.800 -0.006 0.000 1.104 99 F CA -0.800 57.181 58.000 -0.032 0.000 1.149 99 F CB 0.975 40.028 39.000 0.087 0.000 1.190 99 F HN 0.477 nan 8.300 nan 0.000 0.533 100 E N 0.167 120.451 120.200 0.140 0.000 2.204 100 E HA -0.231 4.114 4.350 -0.008 0.000 0.195 100 E C 0.596 177.320 176.600 0.207 0.000 0.990 100 E CA 1.623 58.114 56.400 0.152 0.000 0.821 100 E CB -0.378 29.401 29.700 0.131 0.000 0.750 100 E HN 0.683 nan 8.360 nan 0.000 0.477 101 D N -0.568 120.026 120.400 0.323 0.000 2.358 101 D HA 0.127 4.762 4.640 -0.008 0.000 0.224 101 D C 1.243 177.627 176.300 0.141 0.000 1.123 101 D CA 0.388 54.534 54.000 0.244 0.000 0.833 101 D CB 0.554 41.532 40.800 0.296 0.000 0.946 101 D HN 0.372 nan 8.370 nan 0.000 0.505 102 G N -0.750 108.114 108.800 0.107 0.000 2.213 102 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.226 102 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.226 102 G C 0.698 175.522 174.900 -0.127 0.000 0.992 102 G CA -0.159 44.942 45.100 0.003 0.000 0.632 102 G HN 0.762 nan 8.290 nan 0.000 0.511 103 G N -0.233 108.427 108.800 -0.233 0.000 2.398 103 G HA2 0.565 4.520 3.960 -0.008 0.000 0.246 103 G HA3 0.565 4.520 3.960 -0.008 0.000 0.246 103 G C -0.257 174.376 174.900 -0.445 0.000 1.289 103 G CA 0.653 45.203 45.100 -0.915 0.000 0.869 103 G HN 1.117 nan 8.290 nan 0.000 0.543 104 V N 2.564 122.169 119.914 -0.515 0.000 2.638 104 V HA 0.508 4.623 4.120 -0.008 0.000 0.306 104 V C -0.320 175.671 176.094 -0.170 0.000 1.052 104 V CA -0.675 61.527 62.300 -0.162 0.000 0.885 104 V CB 1.968 33.706 31.823 -0.141 0.000 0.999 104 V HN 0.594 nan 8.190 nan 0.000 0.424 105 V N 3.156 123.034 119.914 -0.060 0.000 2.656 105 V HA 0.739 4.855 4.120 -0.008 0.000 0.307 105 V C -0.004 175.916 176.094 -0.291 0.000 1.051 105 V CA -0.478 61.684 62.300 -0.229 0.000 0.893 105 V CB 2.483 34.134 31.823 -0.287 0.000 0.999 105 V HN 1.026 nan 8.190 nan 0.000 0.426 106 T N 1.240 115.589 114.554 -0.343 0.000 2.841 106 T HA 0.859 5.204 4.350 -0.008 0.000 0.283 106 T C -0.866 173.633 174.700 -0.334 0.000 1.000 106 T CA -0.705 61.229 62.100 -0.277 0.000 0.977 106 T CB 1.719 70.472 68.868 -0.193 0.000 0.979 106 T HN 0.400 nan 8.240 nan 0.000 0.446 107 V N 1.798 121.558 119.914 -0.257 0.000 2.735 107 V HA 0.818 4.933 4.120 -0.008 0.000 0.310 107 V C 0.051 175.982 176.094 -0.272 0.000 1.061 107 V CA -0.780 61.380 62.300 -0.233 0.000 0.913 107 V CB 1.933 33.696 31.823 -0.100 0.000 1.005 107 V HN 1.146 nan 8.190 nan 0.000 0.428 108 T N 3.408 117.754 114.554 -0.345 0.000 2.886 108 T HA 0.567 4.912 4.350 -0.008 0.000 0.292 108 T C -1.233 173.130 174.700 -0.561 0.000 1.012 108 T CA -0.327 61.537 62.100 -0.394 0.000 0.982 108 T CB 1.663 70.386 68.868 -0.241 0.000 1.018 108 T HN 0.784 nan 8.240 nan 0.000 0.451 109 Q N 2.799 122.146 119.800 -0.755 0.000 2.456 109 Q HA 0.362 4.698 4.340 -0.008 0.000 0.284 109 Q C -2.099 173.558 176.000 -0.572 0.000 1.061 109 Q CA -0.608 54.701 55.803 -0.823 0.000 0.799 109 Q CB 2.587 30.333 28.738 -1.653 0.000 1.445 109 Q HN 0.806 nan 8.270 nan 0.000 0.411 110 D N 0.927 121.099 120.400 -0.379 0.000 2.629 110 D HA 0.422 5.058 4.640 -0.008 0.000 0.250 110 D C -1.418 174.781 176.300 -0.167 0.000 1.126 110 D CA -0.138 53.712 54.000 -0.250 0.000 0.852 110 D CB 1.734 42.451 40.800 -0.138 0.000 1.335 110 D HN 0.375 nan 8.370 nan 0.000 0.518 111 S N 1.630 117.183 115.700 -0.245 0.000 2.498 111 S HA 0.539 5.004 4.470 -0.008 0.000 0.317 111 S C -0.318 174.334 174.600 0.087 0.000 1.090 111 S CA -0.681 57.500 58.200 -0.032 0.000 1.089 111 S CB 1.402 64.335 63.200 -0.445 0.000 0.997 111 S HN 0.549 nan 8.310 nan 0.000 0.470 112 S N 2.506 118.389 115.700 0.304 0.000 2.704 112 S HA 0.858 5.323 4.470 -0.008 0.000 0.296 112 S C -1.310 173.604 174.600 0.523 0.000 1.138 112 S CA -0.913 57.490 58.200 0.339 0.000 0.875 112 S CB 1.296 64.589 63.200 0.155 0.000 1.151 112 S HN 0.458 nan 8.310 nan 0.000 0.500 113 L N 0.919 122.392 121.223 0.417 0.000 2.381 113 L HA 0.615 4.950 4.340 -0.008 0.000 0.274 113 L C -0.969 175.951 176.870 0.084 0.000 0.988 113 L CA -0.172 54.800 54.840 0.219 0.000 0.824 113 L CB 1.757 43.944 42.059 0.212 0.000 1.263 113 L HN 0.951 nan 8.230 nan 0.000 0.410 114 Q N 3.765 123.566 119.800 0.003 0.000 2.303 114 Q HA 0.324 4.659 4.340 -0.008 0.000 0.267 114 Q C -1.081 174.890 176.000 -0.048 0.000 1.011 114 Q CA -0.468 55.333 55.803 -0.004 0.000 0.740 114 Q CB 1.078 29.825 28.738 0.016 0.000 1.250 114 Q HN 0.748 nan 8.270 nan 0.000 0.458 115 D N 3.520 123.892 120.400 -0.046 0.000 2.697 115 D HA -0.218 4.417 4.640 -0.008 0.000 0.235 115 D C 0.704 176.948 176.300 -0.093 0.000 1.167 115 D CA 1.783 55.751 54.000 -0.054 0.000 0.656 115 D CB -1.179 39.604 40.800 -0.028 0.000 1.025 115 D HN 1.107 nan 8.370 nan 0.000 0.419 116 G N -1.273 107.430 108.800 -0.162 0.000 2.179 116 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.260 116 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.260 116 G C 0.435 175.139 174.900 -0.327 0.000 0.977 116 G CA 0.353 45.311 45.100 -0.237 0.000 0.641 116 G HN 0.879 nan 8.290 nan 0.000 0.533 117 C N 0.914 120.044 119.300 -0.283 0.000 2.369 117 C HA 0.774 5.229 4.460 -0.008 0.000 0.322 117 C C 0.480 175.332 174.990 -0.230 0.000 1.258 117 C CA -1.540 57.340 59.018 -0.230 0.000 1.487 117 C CB -0.425 27.264 27.740 -0.086 0.000 2.165 117 C HN 0.293 nan 8.230 nan 0.000 0.483 118 F N 6.124 126.012 119.950 -0.105 0.000 2.429 118 F HA 0.499 5.021 4.527 -0.007 0.000 0.348 118 F C 0.755 176.416 175.800 -0.231 0.000 1.109 118 F CA -0.361 57.523 58.000 -0.193 0.000 1.232 118 F CB 0.642 39.428 39.000 -0.358 0.000 1.157 118 F HN 0.280 nan 8.300 nan 0.000 0.564 119 I N 4.283 124.902 120.570 0.081 0.000 2.382 119 I HA 0.219 4.385 4.170 -0.008 0.000 0.286 119 I C -0.952 175.270 176.117 0.175 0.000 1.002 119 I CA -0.990 60.352 61.300 0.070 0.000 1.135 119 I CB 0.772 38.836 38.000 0.107 0.000 1.288 119 I HN 0.384 nan 8.210 nan 0.000 0.448 120 Y N 4.817 125.226 120.300 0.183 0.000 2.335 120 Y HA 0.483 5.029 4.550 -0.007 0.000 0.338 120 Y C 0.222 176.176 175.900 0.089 0.000 0.977 120 Y CA -1.520 56.645 58.100 0.108 0.000 1.114 120 Y CB 1.566 40.116 38.460 0.149 0.000 1.182 120 Y HN 0.356 nan 8.280 nan 0.000 0.463 121 K N 3.255 123.748 120.400 0.156 0.000 2.483 121 K HA 0.663 4.978 4.320 -0.008 0.000 0.256 121 K C -1.410 175.158 176.600 -0.053 0.000 0.961 121 K CA -0.623 55.701 56.287 0.062 0.000 0.873 121 K CB 1.959 34.470 32.500 0.020 0.000 1.107 121 K HN 0.350 nan 8.250 nan 0.000 0.432 122 V N 2.342 122.242 119.914 -0.024 0.000 2.628 122 V HA 0.456 4.571 4.120 -0.008 0.000 0.306 122 V C -0.400 175.647 176.094 -0.078 0.000 1.045 122 V CA -1.021 61.205 62.300 -0.124 0.000 0.905 122 V CB 1.750 33.523 31.823 -0.085 0.000 0.997 122 V HN 0.626 nan 8.190 nan 0.000 0.436 123 K N 3.335 123.663 120.400 -0.120 0.000 2.426 123 K HA 0.623 4.938 4.320 -0.008 0.000 0.254 123 K C -1.693 174.902 176.600 -0.009 0.000 0.936 123 K CA -0.417 55.828 56.287 -0.070 0.000 0.801 123 K CB 2.535 34.976 32.500 -0.098 0.000 1.139 123 K HN 0.649 nan 8.250 nan 0.000 0.424 124 F N 4.275 124.131 119.950 -0.158 0.000 2.539 124 F HA 0.524 5.048 4.527 -0.005 0.000 0.318 124 F C -1.152 174.591 175.800 -0.094 0.000 1.135 124 F CA -0.789 57.146 58.000 -0.109 0.000 0.915 124 F CB 0.986 39.956 39.000 -0.050 0.000 1.176 124 F HN 0.352 nan 8.300 nan 0.000 0.440 125 I N 5.458 125.918 120.570 -0.183 0.000 2.439 125 I HA 0.429 4.594 4.170 -0.008 0.000 0.283 125 I C -0.144 175.849 176.117 -0.206 0.000 1.023 125 I CA -0.682 60.561 61.300 -0.095 0.000 1.100 125 I CB 1.800 39.742 38.000 -0.096 0.000 1.238 125 I HN 0.748 nan 8.210 nan 0.000 0.445 126 G N 6.184 114.994 108.800 0.017 0.000 2.417 126 G HA2 0.655 4.611 3.960 -0.008 0.000 0.320 126 G HA3 0.655 4.611 3.960 -0.008 0.000 0.320 126 G C -0.645 174.325 174.900 0.116 0.000 1.204 126 G CA -0.429 44.745 45.100 0.123 0.000 0.923 126 G HN 0.456 nan 8.290 nan 0.000 0.466 127 V N 0.477 120.332 119.914 -0.099 0.000 3.141 127 V HA 0.732 4.848 4.120 -0.008 0.000 0.312 127 V C 0.618 176.478 176.094 -0.391 0.000 1.157 127 V CA -1.122 61.092 62.300 -0.143 0.000 1.041 127 V CB 1.748 33.501 31.823 -0.117 0.000 1.071 127 V HN 0.735 nan 8.190 nan 0.000 0.441 128 N N -0.455 118.113 118.700 -0.220 0.000 2.714 128 N HA -0.211 4.524 4.740 -0.008 0.000 0.250 128 N C -0.778 174.569 175.510 -0.273 0.000 1.117 128 N CA 1.007 53.925 53.050 -0.221 0.000 0.719 128 N CB -1.487 36.870 38.487 -0.216 0.000 1.081 128 N HN 0.736 nan 8.380 nan 0.000 0.557 129 F N 0.653 120.558 119.950 -0.075 0.000 2.438 129 F HA 0.345 4.869 4.527 -0.005 0.000 0.356 129 F C -1.306 174.463 175.800 -0.051 0.000 1.099 129 F CA -1.728 56.220 58.000 -0.088 0.000 1.185 129 F CB 0.705 39.619 39.000 -0.143 0.000 1.115 129 F HN -0.063 nan 8.300 nan 0.000 0.526 130 P HA -0.008 nan 4.420 nan 0.000 0.268 130 P C 0.499 177.834 177.300 0.060 0.000 1.204 130 P CA 0.123 63.266 63.100 0.072 0.000 0.768 130 P CB 0.875 32.607 31.700 0.053 0.000 0.842 131 S N 1.326 117.050 115.700 0.040 0.000 2.442 131 S HA -0.167 4.298 4.470 -0.008 0.000 0.236 131 S C 1.116 175.717 174.600 0.002 0.000 1.007 131 S CA 1.377 59.592 58.200 0.024 0.000 0.965 131 S CB -0.644 62.569 63.200 0.023 0.000 0.773 131 S HN 0.575 nan 8.310 nan 0.000 0.504 132 D N 0.969 121.368 120.400 -0.002 0.000 2.363 132 D HA 0.238 4.874 4.640 -0.008 0.000 0.214 132 D C 0.861 177.137 176.300 -0.040 0.000 1.093 132 D CA 0.016 54.005 54.000 -0.019 0.000 0.837 132 D CB -0.532 40.261 40.800 -0.011 0.000 0.948 132 D HN 0.415 nan 8.370 nan 0.000 0.507 133 G N 1.779 110.554 108.800 -0.042 0.000 2.599 133 G HA2 0.278 4.233 3.960 -0.008 0.000 0.264 133 G HA3 0.278 4.233 3.960 -0.008 0.000 0.264 133 G C -1.301 173.494 174.900 -0.174 0.000 1.200 133 G CA -1.025 44.019 45.100 -0.094 0.000 0.896 133 G HN -0.115 nan 8.290 nan 0.000 0.536 134 P HA -0.093 nan 4.420 nan 0.000 0.221 134 P C 1.782 178.910 177.300 -0.287 0.000 1.145 134 P CA 0.552 63.444 63.100 -0.346 0.000 0.795 134 P CB 0.216 31.586 31.700 -0.551 0.000 0.775 135 V N -0.012 119.727 119.914 -0.292 0.000 2.302 135 V HA -0.151 3.964 4.120 -0.008 0.000 0.243 135 V C 2.584 178.560 176.094 -0.196 0.000 1.036 135 V CA 1.625 63.760 62.300 -0.275 0.000 1.020 135 V CB -0.998 30.488 31.823 -0.561 0.000 0.657 135 V HN 0.012 nan 8.190 nan 0.000 0.453 136 M N -0.546 118.961 119.600 -0.155 0.000 2.476 136 M HA -0.008 4.467 4.480 -0.008 0.000 0.262 136 M C 1.674 177.928 176.300 -0.076 0.000 1.079 136 M CA 1.163 56.417 55.300 -0.076 0.000 1.104 136 M CB -0.830 31.751 32.600 -0.031 0.000 1.409 136 M HN 0.326 nan 8.290 nan 0.000 0.467 137 Q N 0.393 120.133 119.800 -0.100 0.000 2.247 137 Q HA 0.149 4.485 4.340 -0.008 0.000 0.211 137 Q C -0.157 175.779 176.000 -0.107 0.000 0.861 137 Q CA -0.002 55.747 55.803 -0.090 0.000 0.949 137 Q CB 0.387 29.076 28.738 -0.081 0.000 1.115 137 Q HN 0.442 nan 8.270 nan 0.000 0.507 138 K N 0.789 121.107 120.400 -0.136 0.000 3.257 138 K HA -0.208 4.107 4.320 -0.008 0.000 0.270 138 K C 0.205 176.724 176.600 -0.134 0.000 0.984 138 K CA 0.521 56.713 56.287 -0.159 0.000 0.739 138 K CB -0.938 31.459 32.500 -0.171 0.000 1.351 138 K HN 0.172 nan 8.250 nan 0.000 0.463 139 K N 0.119 120.438 120.400 -0.136 0.000 2.358 139 K HA -0.002 4.313 4.320 -0.008 0.000 0.197 139 K C 0.740 177.274 176.600 -0.110 0.000 1.025 139 K CA 0.529 56.748 56.287 -0.114 0.000 1.104 139 K CB 0.548 32.977 32.500 -0.118 0.000 0.855 139 K HN 0.478 nan 8.250 nan 0.000 0.531 140 T N -1.347 113.132 114.554 -0.126 0.000 2.909 140 T HA 0.366 4.711 4.350 -0.008 0.000 0.289 140 T C 0.484 175.124 174.700 -0.101 0.000 1.005 140 T CA -0.592 61.439 62.100 -0.116 0.000 1.084 140 T CB 1.084 69.870 68.868 -0.137 0.000 0.975 140 T HN -0.028 nan 8.240 nan 0.000 0.509 141 M N 2.345 121.897 119.600 -0.080 0.000 3.075 141 M HA 0.395 4.870 4.480 -0.008 0.000 0.340 141 M C 0.710 177.003 176.300 -0.012 0.000 1.329 141 M CA -0.322 54.959 55.300 -0.032 0.000 0.778 141 M CB 0.396 32.987 32.600 -0.015 0.000 1.389 141 M HN 1.267 nan 8.290 nan 0.000 0.499 142 G N 0.260 109.026 108.800 -0.057 0.000 2.730 142 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.686 142 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.686 142 G C -1.363 173.500 174.900 -0.062 0.000 1.343 142 G CA -1.079 44.016 45.100 -0.008 0.000 0.826 142 G HN 0.510 nan 8.290 nan 0.000 0.582 143 W N 0.499 121.881 121.300 0.136 0.000 2.303 143 W HA 0.611 5.265 4.660 -0.009 0.000 0.334 143 W C 0.867 177.441 176.519 0.091 0.000 1.197 143 W CA -0.551 56.857 57.345 0.106 0.000 1.262 143 W CB 0.785 30.285 29.460 0.066 0.000 1.153 143 W HN 0.518 nan 8.180 nan 0.000 0.596 144 E N 0.912 121.328 120.200 0.361 0.000 2.318 144 E HA 0.414 4.759 4.350 -0.008 0.000 0.265 144 E C -0.129 176.570 176.600 0.165 0.000 1.069 144 E CA -0.435 56.099 56.400 0.224 0.000 0.893 144 E CB 1.148 30.955 29.700 0.178 0.000 1.076 144 E HN 0.476 nan 8.360 nan 0.000 0.414 145 A N 1.562 124.442 122.820 0.101 0.000 2.498 145 A HA 0.268 4.583 4.320 -0.008 0.000 0.239 145 A C 0.368 177.947 177.584 -0.009 0.000 1.068 145 A CA 0.106 52.169 52.037 0.043 0.000 0.766 145 A CB 0.053 19.076 19.000 0.038 0.000 1.003 145 A HN 0.554 nan 8.150 nan 0.000 0.497 146 S N 0.713 116.374 115.700 -0.066 0.000 2.671 146 S HA 0.848 5.314 4.470 -0.008 0.000 0.299 146 S C -0.475 174.060 174.600 -0.108 0.000 1.116 146 S CA -0.531 57.603 58.200 -0.111 0.000 0.912 146 S CB 1.871 64.940 63.200 -0.218 0.000 1.130 146 S HN 0.731 nan 8.310 nan 0.000 0.501 147 T N 1.296 115.792 114.554 -0.097 0.000 2.906 147 T HA 0.417 4.762 4.350 -0.008 0.000 0.302 147 T C -1.068 173.609 174.700 -0.038 0.000 1.002 147 T CA -0.457 61.610 62.100 -0.055 0.000 0.988 147 T CB 1.188 70.031 68.868 -0.042 0.000 0.972 147 T HN 0.733 nan 8.240 nan 0.000 0.447 148 E N 2.541 122.692 120.200 -0.082 0.000 2.249 148 E HA 0.337 4.682 4.350 -0.008 0.000 0.280 148 E C -0.212 176.261 176.600 -0.212 0.000 1.016 148 E CA -0.888 55.419 56.400 -0.154 0.000 0.830 148 E CB 0.766 30.336 29.700 -0.216 0.000 1.081 148 E HN 0.265 nan 8.360 nan 0.000 0.395 149 R N 5.132 125.453 120.500 -0.299 0.000 2.265 149 R HA 0.300 4.635 4.340 -0.008 0.000 0.328 149 R C -1.513 174.456 176.300 -0.553 0.000 0.969 149 R CA -0.533 55.187 56.100 -0.635 0.000 0.832 149 R CB -0.010 30.053 30.300 -0.396 0.000 1.139 149 R HN 0.451 nan 8.270 nan 0.000 0.457 150 L N 5.760 126.510 121.223 -0.788 0.000 2.322 150 L HA 0.648 4.984 4.340 -0.008 0.000 0.269 150 L C -0.762 175.857 176.870 -0.418 0.000 1.012 150 L CA -0.850 53.633 54.840 -0.595 0.000 0.815 150 L CB 1.472 43.053 42.059 -0.798 0.000 1.295 150 L HN 0.635 nan 8.230 nan 0.000 0.438 151 Y N -0.451 119.671 120.300 -0.298 0.000 2.620 151 Y HA 0.689 5.233 4.550 -0.009 0.000 0.331 151 Y C -3.175 172.680 175.900 -0.075 0.000 1.173 151 Y CA -2.253 55.772 58.100 -0.125 0.000 1.076 151 Y CB 0.993 39.417 38.460 -0.059 0.000 1.336 151 Y HN 0.332 nan 8.280 nan 0.000 0.459 152 P HA 0.532 nan 4.420 nan 0.000 0.288 152 P C -1.258 176.041 177.300 -0.003 0.000 1.267 152 P CA -0.275 62.750 63.100 -0.124 0.000 0.815 152 P CB 2.195 33.853 31.700 -0.070 0.000 0.989 153 R N 1.939 122.394 120.500 -0.074 0.000 2.561 153 R HA 0.290 4.626 4.340 -0.008 0.000 0.266 153 R C -0.948 175.340 176.300 -0.020 0.000 1.091 153 R CA -0.154 55.960 56.100 0.025 0.000 0.927 153 R CB 0.050 30.424 30.300 0.124 0.000 1.240 153 R HN 0.484 nan 8.270 nan 0.000 0.449 154 D N 3.128 123.532 120.400 0.006 0.000 2.708 154 D HA -0.150 4.485 4.640 -0.008 0.000 0.236 154 D C 0.749 177.045 176.300 -0.007 0.000 1.146 154 D CA 2.770 56.770 54.000 0.000 0.000 0.662 154 D CB -0.999 39.801 40.800 0.000 0.000 1.059 154 D HN 1.217 nan 8.370 nan 0.000 0.428 155 G N -2.165 106.627 108.800 -0.013 0.000 2.168 155 G HA2 -0.156 3.800 3.960 -0.008 0.000 0.263 155 G HA3 -0.156 3.800 3.960 -0.008 0.000 0.263 155 G C 0.553 175.443 174.900 -0.016 0.000 0.977 155 G CA 1.138 46.234 45.100 -0.006 0.000 0.659 155 G HN 1.549 nan 8.290 nan 0.000 0.533 156 V N -3.421 116.448 119.914 -0.075 0.000 3.156 156 V HA 0.925 5.040 4.120 -0.008 0.000 0.311 156 V C -0.079 175.822 176.094 -0.321 0.000 1.208 156 V CA -1.359 60.865 62.300 -0.128 0.000 1.063 156 V CB 1.987 33.809 31.823 -0.002 0.000 1.098 156 V HN 0.846 nan 8.190 nan 0.000 0.452 157 L N 1.505 122.479 121.223 -0.416 0.000 2.295 157 L HA 0.697 5.032 4.340 -0.008 0.000 0.285 157 L C -0.166 176.574 176.870 -0.216 0.000 1.035 157 L CA 0.112 54.716 54.840 -0.393 0.000 0.806 157 L CB 0.934 42.707 42.059 -0.477 0.000 1.214 157 L HN 0.857 nan 8.230 nan 0.000 0.426 158 K N 3.014 123.141 120.400 -0.454 0.000 2.400 158 K HA 0.906 5.221 4.320 -0.008 0.000 0.246 158 K C -0.922 175.372 176.600 -0.510 0.000 0.995 158 K CA -1.022 54.954 56.287 -0.518 0.000 0.840 158 K CB 2.218 34.300 32.500 -0.698 0.000 1.293 158 K HN 0.796 nan 8.250 nan 0.000 0.445 159 G N 1.263 109.888 108.800 -0.292 0.000 2.755 159 G HA2 0.453 4.409 3.960 -0.008 0.000 0.297 159 G HA3 0.453 4.409 3.960 -0.008 0.000 0.297 159 G C -1.695 173.138 174.900 -0.112 0.000 1.441 159 G CA -0.498 44.497 45.100 -0.174 0.000 0.964 159 G HN 0.392 nan 8.290 nan 0.000 0.540 160 E N 0.060 120.202 120.200 -0.096 0.000 2.288 160 E HA 0.738 5.083 4.350 -0.008 0.000 0.268 160 E C -0.421 176.076 176.600 -0.172 0.000 0.885 160 E CA -0.572 55.759 56.400 -0.114 0.000 0.767 160 E CB 2.724 32.359 29.700 -0.108 0.000 1.220 160 E HN 0.550 nan 8.360 nan 0.000 0.427 161 I N 0.471 120.923 120.570 -0.197 0.000 2.686 161 I HA 0.381 4.546 4.170 -0.008 0.000 0.295 161 I C -0.781 175.167 176.117 -0.281 0.000 1.114 161 I CA -0.921 60.234 61.300 -0.240 0.000 1.038 161 I CB 2.034 39.843 38.000 -0.319 0.000 1.238 161 I HN 0.465 nan 8.210 nan 0.000 0.420 162 H N 4.442 123.450 119.070 -0.103 0.000 2.724 162 H HA 0.387 4.938 4.556 -0.008 0.000 0.278 162 H C -0.718 174.540 175.328 -0.118 0.000 1.159 162 H CA -0.421 55.579 56.048 -0.081 0.000 1.254 162 H CB 0.838 30.569 29.762 -0.051 0.000 1.412 162 H HN 0.360 nan 8.280 nan 0.000 0.488 163 K N 1.601 121.973 120.400 -0.047 0.000 2.168 163 K HA 0.843 5.158 4.320 -0.008 0.000 0.239 163 K C -0.783 175.900 176.600 0.140 0.000 0.999 163 K CA -1.009 55.246 56.287 -0.053 0.000 0.900 163 K CB 1.818 34.082 32.500 -0.394 0.000 1.111 163 K HN 0.504 nan 8.250 nan 0.000 0.452 164 A N 1.619 124.608 122.820 0.282 0.000 2.517 164 A HA 0.473 4.788 4.320 -0.008 0.000 0.297 164 A C -1.498 176.257 177.584 0.285 0.000 1.050 164 A CA -0.724 51.466 52.037 0.256 0.000 0.694 164 A CB 0.815 19.897 19.000 0.136 0.000 1.277 164 A HN 0.572 nan 8.150 nan 0.000 0.400 165 L N 2.282 123.562 121.223 0.095 0.000 2.289 165 L HA 0.387 4.722 4.340 -0.008 0.000 0.285 165 L C 0.284 177.196 176.870 0.069 0.000 1.049 165 L CA -0.528 54.247 54.840 -0.108 0.000 0.804 165 L CB 1.608 43.543 42.059 -0.206 0.000 1.195 165 L HN 0.712 nan 8.230 nan 0.000 0.428 166 K N 2.942 123.346 120.400 0.006 0.000 2.350 166 K HA 0.325 4.640 4.320 -0.008 0.000 0.279 166 K C -0.816 175.735 176.600 -0.082 0.000 1.027 166 K CA -0.646 55.597 56.287 -0.073 0.000 0.969 166 K CB 0.889 33.362 32.500 -0.045 0.000 0.954 166 K HN 0.197 nan 8.250 nan 0.000 0.474 167 L N 3.150 124.303 121.223 -0.116 0.000 2.334 167 L HA 0.192 4.527 4.340 -0.008 0.000 0.275 167 L C 1.357 178.182 176.870 -0.075 0.000 1.036 167 L CA 0.122 54.915 54.840 -0.079 0.000 0.807 167 L CB 1.456 43.479 42.059 -0.061 0.000 1.231 167 L HN 0.564 nan 8.230 nan 0.000 0.438 168 K N 0.783 121.146 120.400 -0.061 0.000 2.032 168 K HA -0.117 4.198 4.320 -0.008 0.000 0.209 168 K C 0.419 176.996 176.600 -0.039 0.000 1.048 168 K CA 1.676 57.936 56.287 -0.044 0.000 0.927 168 K CB 0.208 32.684 32.500 -0.041 0.000 0.712 168 K HN 0.612 nan 8.250 nan 0.000 0.441 169 D N 0.033 120.409 120.400 -0.040 0.000 2.370 169 D HA 0.111 4.747 4.640 -0.008 0.000 0.230 169 D C 0.134 176.414 176.300 -0.033 0.000 1.143 169 D CA 0.619 54.600 54.000 -0.031 0.000 0.834 169 D CB 0.429 41.213 40.800 -0.027 0.000 0.944 169 D HN 0.426 nan 8.370 nan 0.000 0.504 170 G N -0.083 108.687 108.800 -0.050 0.000 2.690 170 G HA2 0.286 4.242 3.960 -0.008 0.000 0.686 170 G HA3 0.286 4.242 3.960 -0.008 0.000 0.686 170 G C 0.235 175.087 174.900 -0.080 0.000 1.277 170 G CA -0.559 44.503 45.100 -0.064 0.000 0.799 170 G HN 0.637 nan 8.290 nan 0.000 0.613 171 G N -0.061 108.663 108.800 -0.126 0.000 2.728 171 G HA2 0.374 4.329 3.960 -0.008 0.000 0.294 171 G HA3 0.374 4.329 3.960 -0.008 0.000 0.294 171 G C -0.506 174.231 174.900 -0.271 0.000 1.342 171 G CA 0.629 45.667 45.100 -0.103 0.000 0.866 171 G HN 2.075 nan 8.290 nan 0.000 0.534 172 H N -1.646 117.473 119.070 0.080 0.000 2.731 172 H HA 0.651 5.202 4.556 -0.008 0.000 0.368 172 H C -1.008 174.434 175.328 0.191 0.000 1.168 172 H CA -0.433 55.681 56.048 0.111 0.000 1.181 172 H CB 1.908 31.722 29.762 0.087 0.000 1.743 172 H HN 0.721 nan 8.280 nan 0.000 0.547 173 Y N 2.517 122.922 120.300 0.175 0.000 2.376 173 Y HA 0.370 4.915 4.550 -0.008 0.000 0.326 173 Y C -1.557 174.456 175.900 0.188 0.000 0.970 173 Y CA -1.238 56.954 58.100 0.154 0.000 1.248 173 Y CB 0.249 38.778 38.460 0.114 0.000 1.117 173 Y HN 0.479 nan 8.280 nan 0.000 0.476 174 L N 6.756 127.972 121.223 -0.011 0.000 2.349 174 L HA 0.645 4.980 4.340 -0.008 0.000 0.275 174 L C -0.658 176.092 176.870 -0.201 0.000 1.115 174 L CA -0.885 53.920 54.840 -0.057 0.000 0.820 174 L CB 0.786 42.858 42.059 0.021 0.000 1.135 174 L HN 0.348 nan 8.230 nan 0.000 0.445 175 V N 1.734 121.586 119.914 -0.104 0.000 2.686 175 V HA 0.320 4.435 4.120 -0.008 0.000 0.306 175 V C -0.431 175.667 176.094 0.007 0.000 1.065 175 V CA -0.716 61.469 62.300 -0.192 0.000 0.894 175 V CB 1.920 33.602 31.823 -0.235 0.000 1.004 175 V HN 0.765 nan 8.190 nan 0.000 0.424 176 E N 3.158 123.350 120.200 -0.014 0.000 2.156 176 E HA 0.516 4.861 4.350 -0.008 0.000 0.279 176 E C -1.750 174.904 176.600 0.090 0.000 0.965 176 E CA -0.532 55.884 56.400 0.027 0.000 0.789 176 E CB 1.021 30.714 29.700 -0.011 0.000 1.098 176 E HN 0.484 nan 8.360 nan 0.000 0.397 177 F N 3.137 122.941 119.950 -0.243 0.000 2.421 177 F HA 0.399 4.922 4.527 -0.007 0.000 0.337 177 F C 0.220 175.892 175.800 -0.214 0.000 1.105 177 F CA -0.726 57.133 58.000 -0.235 0.000 1.049 177 F CB 1.495 40.337 39.000 -0.263 0.000 1.139 177 F HN 0.257 nan 8.300 nan 0.000 0.479 178 K N 2.521 122.879 120.400 -0.070 0.000 2.604 178 K HA 0.506 4.821 4.320 -0.008 0.000 0.247 178 K C -1.081 175.428 176.600 -0.152 0.000 0.956 178 K CA -0.440 55.787 56.287 -0.100 0.000 0.896 178 K CB 1.834 34.276 32.500 -0.096 0.000 1.131 178 K HN 0.525 nan 8.250 nan 0.000 0.440 179 S N 2.439 118.015 115.700 -0.206 0.000 2.537 179 S HA 0.608 5.073 4.470 -0.008 0.000 0.301 179 S C -0.492 173.811 174.600 -0.495 0.000 1.092 179 S CA -0.765 57.211 58.200 -0.374 0.000 1.048 179 S CB 1.082 63.956 63.200 -0.543 0.000 1.053 179 S HN 0.364 nan 8.310 nan 0.000 0.501 180 I N 2.181 122.450 120.570 -0.502 0.000 2.447 180 I HA 0.356 4.522 4.170 -0.008 0.000 0.287 180 I C -1.507 174.408 176.117 -0.338 0.000 1.023 180 I CA -0.411 60.672 61.300 -0.362 0.000 1.083 180 I CB 1.055 38.964 38.000 -0.152 0.000 1.245 180 I HN 0.550 nan 8.210 nan 0.000 0.434 181 Y N 6.248 126.596 120.300 0.079 0.000 2.342 181 Y HA 0.690 5.236 4.550 -0.006 0.000 0.338 181 Y C -0.134 175.947 175.900 0.303 0.000 0.965 181 Y CA -0.754 57.482 58.100 0.227 0.000 1.159 181 Y CB 1.357 39.871 38.460 0.089 0.000 1.157 181 Y HN 0.373 nan 8.280 nan 0.000 0.486 182 M N 3.621 123.498 119.600 0.463 0.000 2.046 182 M HA 0.559 5.034 4.480 -0.008 0.000 0.309 182 M C -0.333 176.118 176.300 0.252 0.000 0.935 182 M CA -0.715 54.787 55.300 0.336 0.000 0.915 182 M CB 1.553 34.259 32.600 0.178 0.000 1.474 182 M HN 0.737 nan 8.290 nan 0.000 0.415 183 A N 2.937 125.833 122.820 0.126 0.000 2.477 183 A HA 0.219 4.534 4.320 -0.008 0.000 0.246 183 A C 0.868 178.434 177.584 -0.030 0.000 1.078 183 A CA -0.095 51.865 52.037 -0.129 0.000 0.770 183 A CB 0.374 19.107 19.000 -0.446 0.000 1.011 183 A HN 0.965 nan 8.150 nan 0.000 0.494 184 K N 0.293 120.656 120.400 -0.062 0.000 2.211 184 K HA -0.079 4.237 4.320 -0.008 0.000 0.203 184 K C 0.049 176.626 176.600 -0.038 0.000 1.050 184 K CA 1.302 57.562 56.287 -0.046 0.000 0.945 184 K CB -0.046 32.413 32.500 -0.068 0.000 0.732 184 K HN 0.537 nan 8.250 nan 0.000 0.451 185 K N 0.092 120.458 120.400 -0.057 0.000 2.427 185 K HA 0.280 4.596 4.320 -0.008 0.000 0.252 185 K C -2.869 173.709 176.600 -0.035 0.000 0.931 185 K CA -2.316 53.949 56.287 -0.037 0.000 0.793 185 K CB 1.867 34.342 32.500 -0.041 0.000 1.211 185 K HN -0.314 nan 8.250 nan 0.000 0.426 186 P HA 0.007 nan 4.420 nan 0.000 0.263 186 P C -1.040 176.271 177.300 0.018 0.000 1.195 186 P CA -0.373 62.748 63.100 0.035 0.000 0.762 186 P CB 0.455 32.178 31.700 0.038 0.000 0.799 187 V N 0.549 120.489 119.914 0.043 0.000 3.141 187 V HA 0.447 4.562 4.120 -0.008 0.000 0.312 187 V C -0.181 175.986 176.094 0.123 0.000 1.157 187 V CA -1.383 60.931 62.300 0.024 0.000 1.041 187 V CB 1.587 33.357 31.823 -0.089 0.000 1.071 187 V HN 0.373 nan 8.190 nan 0.000 0.441 188 Q N 0.852 120.699 119.800 0.079 0.000 2.269 188 Q HA 0.241 4.576 4.340 -0.008 0.000 0.300 188 Q C -1.086 174.990 176.000 0.126 0.000 1.070 188 Q CA 0.271 56.120 55.803 0.075 0.000 0.957 188 Q CB 0.360 29.113 28.738 0.026 0.000 1.131 188 Q HN 0.681 nan 8.270 nan 0.000 0.377 189 L N 7.385 128.636 121.223 0.047 0.000 2.325 189 L HA 0.532 4.868 4.340 -0.008 0.000 0.279 189 L C -1.796 175.031 176.870 -0.070 0.000 1.054 189 L CA -1.923 52.877 54.840 -0.066 0.000 0.804 189 L CB 1.300 43.282 42.059 -0.129 0.000 1.200 189 L HN 0.681 nan 8.230 nan 0.000 0.436 190 P HA 0.289 nan 4.420 nan 0.000 0.284 190 P C -0.371 176.926 177.300 -0.005 0.000 1.292 190 P CA -0.359 62.683 63.100 -0.096 0.000 0.800 190 P CB 1.163 32.723 31.700 -0.234 0.000 1.188 191 G N -1.322 107.511 108.800 0.055 0.000 2.695 191 G HA2 0.230 4.185 3.960 -0.008 0.000 0.213 191 G HA3 0.230 4.185 3.960 -0.008 0.000 0.213 191 G C -1.103 173.961 174.900 0.274 0.000 1.406 191 G CA -0.550 44.642 45.100 0.153 0.000 1.049 191 G HN 0.453 nan 8.290 nan 0.000 0.573 192 Y N 1.079 121.478 120.300 0.164 0.000 2.544 192 Y HA 0.431 4.976 4.550 -0.009 0.000 0.330 192 Y C 0.071 176.120 175.900 0.249 0.000 1.136 192 Y CA 0.337 58.534 58.100 0.161 0.000 1.417 192 Y CB -0.031 38.491 38.460 0.102 0.000 1.229 192 Y HN 0.520 nan 8.280 nan 0.000 0.532 193 Y N 2.692 122.856 120.300 -0.227 0.000 2.764 193 Y HA 0.639 5.185 4.550 -0.008 0.000 0.331 193 Y C -2.375 173.253 175.900 -0.454 0.000 1.280 193 Y CA -1.907 56.108 58.100 -0.142 0.000 1.065 193 Y CB 1.098 39.519 38.460 -0.066 0.000 1.319 193 Y HN 0.370 nan 8.280 nan 0.000 0.453 194 Y N 0.375 120.564 120.300 -0.186 0.000 2.536 194 Y HA 0.713 5.258 4.550 -0.007 0.000 0.347 194 Y C -0.974 174.737 175.900 -0.315 0.000 1.000 194 Y CA -1.288 56.629 58.100 -0.305 0.000 1.051 194 Y CB 2.550 40.936 38.460 -0.123 0.000 1.259 194 Y HN 0.546 nan 8.280 nan 0.000 0.468 195 V N 2.944 122.751 119.914 -0.178 0.000 2.482 195 V HA 0.296 4.411 4.120 -0.008 0.000 0.295 195 V C -1.105 174.921 176.094 -0.114 0.000 1.026 195 V CA -0.958 61.236 62.300 -0.177 0.000 0.856 195 V CB 1.594 33.252 31.823 -0.275 0.000 1.001 195 V HN 0.680 nan 8.190 nan 0.000 0.424 196 D N 2.954 123.302 120.400 -0.086 0.000 2.225 196 D HA 0.650 5.285 4.640 -0.008 0.000 0.248 196 D C -0.261 175.989 176.300 -0.084 0.000 1.096 196 D CA 0.151 54.105 54.000 -0.076 0.000 0.863 196 D CB 1.947 42.714 40.800 -0.056 0.000 1.156 196 D HN 0.517 nan 8.370 nan 0.000 0.450 197 S N 1.416 117.061 115.700 -0.091 0.000 2.569 197 S HA 0.555 5.021 4.470 -0.008 0.000 0.280 197 S C -0.581 173.986 174.600 -0.055 0.000 1.111 197 S CA -0.939 57.207 58.200 -0.090 0.000 0.887 197 S CB 2.611 65.724 63.200 -0.145 0.000 1.095 197 S HN 0.352 nan 8.310 nan 0.000 0.476 198 K N 2.216 122.606 120.400 -0.018 0.000 2.687 198 K HA 0.456 4.771 4.320 -0.008 0.000 0.249 198 K C -1.909 174.739 176.600 0.079 0.000 0.994 198 K CA -0.394 55.921 56.287 0.046 0.000 0.913 198 K CB 1.019 33.570 32.500 0.085 0.000 1.202 198 K HN 0.654 nan 8.250 nan 0.000 0.460 199 L N 3.910 125.195 121.223 0.104 0.000 2.295 199 L HA 0.519 4.854 4.340 -0.008 0.000 0.285 199 L C -1.226 175.805 176.870 0.268 0.000 1.035 199 L CA -0.292 54.647 54.840 0.166 0.000 0.806 199 L CB 1.063 43.205 42.059 0.138 0.000 1.214 199 L HN 0.646 nan 8.230 nan 0.000 0.426 200 D N 5.471 126.051 120.400 0.300 0.000 2.619 200 D HA 0.380 5.015 4.640 -0.008 0.000 0.241 200 D C -0.590 175.893 176.300 0.306 0.000 1.087 200 D CA -0.269 53.908 54.000 0.296 0.000 0.851 200 D CB 2.785 43.747 40.800 0.271 0.000 1.474 200 D HN 0.246 nan 8.370 nan 0.000 0.478 201 I N 2.386 123.127 120.570 0.285 0.000 2.281 201 I HA 0.037 4.202 4.170 -0.008 0.000 0.293 201 I C 1.896 178.137 176.117 0.206 0.000 1.085 201 I CA -0.063 61.401 61.300 0.274 0.000 1.257 201 I CB 0.330 38.508 38.000 0.297 0.000 1.430 201 I HN 0.406 nan 8.210 nan 0.000 0.489 202 T N 1.489 116.142 114.554 0.166 0.000 2.942 202 T HA 0.035 4.380 4.350 -0.008 0.000 0.265 202 T C 0.751 175.474 174.700 0.039 0.000 1.062 202 T CA 0.530 62.686 62.100 0.094 0.000 1.139 202 T CB 0.088 69.002 68.868 0.076 0.000 0.883 202 T HN 0.599 nan 8.240 nan 0.000 0.468 203 S N 0.458 116.176 115.700 0.031 0.000 2.567 203 S HA 0.613 5.078 4.470 -0.008 0.000 0.270 203 S C -1.352 173.199 174.600 -0.082 0.000 1.152 203 S CA -0.985 57.168 58.200 -0.078 0.000 0.835 203 S CB 1.821 64.957 63.200 -0.107 0.000 1.115 203 S HN 1.019 nan 8.310 nan 0.000 0.459 204 H N -0.961 117.956 119.070 -0.254 0.000 3.024 204 H HA 0.679 5.231 4.556 -0.008 0.000 0.324 204 H C -1.072 174.019 175.328 -0.395 0.000 1.347 204 H CA -0.914 54.887 56.048 -0.411 0.000 1.182 204 H CB 0.122 29.470 29.762 -0.690 0.000 1.889 204 H HN 0.729 nan 8.280 nan 0.000 0.528 205 N N 0.363 118.882 118.700 -0.303 0.000 2.447 205 N HA 0.111 4.846 4.740 -0.008 0.000 0.271 205 N C 0.493 175.872 175.510 -0.219 0.000 1.226 205 N CA -0.462 52.435 53.050 -0.256 0.000 0.980 205 N CB 0.642 39.023 38.487 -0.175 0.000 1.206 205 N HN 0.904 nan 8.380 nan 0.000 0.558 206 E N -0.915 119.191 120.200 -0.155 0.000 2.114 206 E HA -0.232 4.113 4.350 -0.008 0.000 0.199 206 E C 0.018 176.592 176.600 -0.044 0.000 1.008 206 E CA 1.813 58.160 56.400 -0.088 0.000 0.810 206 E CB -0.135 29.531 29.700 -0.056 0.000 0.739 206 E HN 0.772 nan 8.360 nan 0.000 0.456 207 D N -1.461 118.915 120.400 -0.041 0.000 2.388 207 D HA -0.081 4.554 4.640 -0.008 0.000 0.221 207 D C -0.464 175.895 176.300 0.097 0.000 1.133 207 D CA -0.462 53.561 54.000 0.038 0.000 0.831 207 D CB -0.444 40.360 40.800 0.008 0.000 0.962 207 D HN 0.179 nan 8.370 nan 0.000 0.502 208 Y N 0.083 120.307 120.300 -0.127 0.000 3.825 208 Y HA -0.301 4.244 4.550 -0.007 0.000 0.221 208 Y C 1.605 177.334 175.900 -0.286 0.000 1.195 208 Y CA 1.012 58.953 58.100 -0.265 0.000 1.699 208 Y CB -2.609 35.684 38.460 -0.278 0.000 1.531 208 Y HN 0.307 nan 8.280 nan 0.000 0.640 209 T N -3.288 111.205 114.554 -0.102 0.000 3.067 209 T HA 0.330 4.675 4.350 -0.008 0.000 0.257 209 T C 0.498 175.123 174.700 -0.125 0.000 1.105 209 T CA 0.545 62.605 62.100 -0.067 0.000 1.104 209 T CB 0.618 69.474 68.868 -0.020 0.000 0.925 209 T HN 0.311 nan 8.240 nan 0.000 0.498 210 I N 1.688 122.136 120.570 -0.203 0.000 2.468 210 I HA 0.531 4.696 4.170 -0.008 0.000 0.285 210 I C -1.352 174.583 176.117 -0.303 0.000 1.039 210 I CA -1.122 60.056 61.300 -0.203 0.000 1.074 210 I CB 2.517 40.434 38.000 -0.139 0.000 1.228 210 I HN -0.103 nan 8.210 nan 0.000 0.436 211 V N 5.371 125.071 119.914 -0.358 0.000 2.841 211 V HA 0.441 4.557 4.120 -0.008 0.000 0.310 211 V C -0.557 175.434 176.094 -0.171 0.000 1.090 211 V CA -0.713 61.358 62.300 -0.382 0.000 0.930 211 V CB 2.483 33.763 31.823 -0.905 0.000 1.014 211 V HN 0.632 nan 8.190 nan 0.000 0.425 212 E N 2.912 123.070 120.200 -0.070 0.000 2.199 212 E HA 0.628 4.973 4.350 -0.008 0.000 0.269 212 E C -1.216 175.453 176.600 0.114 0.000 0.899 212 E CA -0.653 55.758 56.400 0.018 0.000 0.772 212 E CB 2.579 32.282 29.700 0.006 0.000 1.155 212 E HN 0.651 nan 8.360 nan 0.000 0.408 213 Q N 1.502 121.408 119.800 0.178 0.000 2.433 213 Q HA 0.500 4.836 4.340 -0.008 0.000 0.279 213 Q C -1.531 174.646 176.000 0.294 0.000 1.105 213 Q CA -1.024 54.939 55.803 0.266 0.000 0.815 213 Q CB 2.684 31.628 28.738 0.343 0.000 1.403 213 Q HN 0.525 nan 8.270 nan 0.000 0.435 214 Y N 0.178 120.576 120.300 0.164 0.000 2.457 214 Y HA 0.417 4.962 4.550 -0.008 0.000 0.343 214 Y C -1.515 174.472 175.900 0.146 0.000 0.994 214 Y CA -0.514 57.670 58.100 0.140 0.000 1.031 214 Y CB 1.964 40.488 38.460 0.107 0.000 1.246 214 Y HN 0.676 nan 8.280 nan 0.000 0.449 215 E N 6.070 125.983 120.200 -0.479 0.000 2.275 215 E HA 0.384 4.729 4.350 -0.008 0.000 0.270 215 E C -1.741 174.546 176.600 -0.522 0.000 0.882 215 E CA -1.060 55.147 56.400 -0.322 0.000 0.758 215 E CB 1.723 31.351 29.700 -0.120 0.000 1.195 215 E HN 0.813 nan 8.360 nan 0.000 0.419 216 R N 2.569 122.915 120.500 -0.256 0.000 2.437 216 R HA 0.416 4.751 4.340 -0.008 0.000 0.310 216 R C -1.536 174.734 176.300 -0.051 0.000 0.955 216 R CA -0.222 55.816 56.100 -0.105 0.000 0.851 216 R CB 1.891 32.228 30.300 0.061 0.000 1.161 216 R HN 0.457 nan 8.270 nan 0.000 0.446 217 T N 3.139 117.672 114.554 -0.036 0.000 3.109 217 T HA 0.335 4.680 4.350 -0.008 0.000 0.311 217 T C -1.628 173.041 174.700 -0.052 0.000 1.011 217 T CA -0.569 61.496 62.100 -0.058 0.000 1.026 217 T CB 1.050 69.865 68.868 -0.088 0.000 1.047 217 T HN 0.724 nan 8.240 nan 0.000 0.448 218 E N 2.230 122.388 120.200 -0.070 0.000 2.292 218 E HA 0.576 4.921 4.350 -0.008 0.000 0.272 218 E C -0.225 176.294 176.600 -0.135 0.000 0.881 218 E CA -1.203 55.145 56.400 -0.087 0.000 0.754 218 E CB 2.047 31.729 29.700 -0.029 0.000 1.201 218 E HN 0.723 nan 8.360 nan 0.000 0.425 219 G N 2.087 110.742 108.800 -0.242 0.000 2.400 219 G HA2 0.636 4.591 3.960 -0.008 0.000 0.301 219 G HA3 0.636 4.591 3.960 -0.008 0.000 0.301 219 G C -0.433 174.428 174.900 -0.066 0.000 1.154 219 G CA -0.346 44.639 45.100 -0.191 0.000 0.852 219 G HN 0.551 nan 8.290 nan 0.000 0.511 220 R N 0.173 120.721 120.500 0.081 0.000 2.733 220 R HA 0.393 4.728 4.340 -0.008 0.000 0.272 220 R C -1.168 175.225 176.300 0.155 0.000 1.029 220 R CA -1.058 55.072 56.100 0.051 0.000 0.888 220 R CB 0.952 31.286 30.300 0.057 0.000 1.251 220 R HN 0.491 nan 8.270 nan 0.000 0.464 221 H N 0.153 119.354 119.070 0.218 0.000 2.509 221 H HA 0.149 4.700 4.556 -0.008 0.000 0.359 221 H C -0.212 175.280 175.328 0.273 0.000 1.253 221 H CA -0.193 56.029 56.048 0.289 0.000 1.373 221 H CB 0.644 30.534 29.762 0.213 0.000 1.555 221 H HN 0.432 nan 8.280 nan 0.000 0.586 222 H N 1.532 120.826 119.070 0.373 0.000 2.897 222 H HA -0.047 4.505 4.556 -0.008 0.000 0.347 222 H C 1.107 176.475 175.328 0.067 0.000 1.068 222 H CA 0.030 56.124 56.048 0.076 0.000 1.426 222 H CB 0.723 30.546 29.762 0.102 0.000 1.410 222 H HN 0.478 nan 8.280 nan 0.000 0.597 223 L N 4.012 125.079 121.223 -0.259 0.000 2.265 223 L HA -0.195 4.141 4.340 -0.008 0.000 0.215 223 L C 1.503 178.594 176.870 0.367 0.000 1.117 223 L CA 0.628 55.466 54.840 -0.003 0.000 0.782 223 L CB -0.340 41.634 42.059 -0.142 0.000 0.914 223 L HN 0.491 nan 8.230 nan 0.000 0.441 224 F N -0.177 119.954 119.950 0.303 0.000 2.797 224 F HA 0.211 4.733 4.527 -0.008 0.000 0.302 224 F C 1.194 177.075 175.800 0.135 0.000 1.130 224 F CA -0.396 57.732 58.000 0.213 0.000 1.387 224 F CB -0.760 38.378 39.000 0.228 0.000 1.107 224 F HN -0.069 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.419 121.223 0.327 0.000 2.949 225 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 225 L CA 0.000 54.933 54.840 0.156 0.000 0.813 225 L CB 0.000 42.131 42.059 0.119 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502