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 3o45_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMSWIRQP SGKGLEWLAH DATA SEQUENCE IYWDDDKRYN PSLKSRLTIS KDTSRNQVFL KVDTADTATY YcARLYGFTF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 2 V N 1.954 121.761 119.914 -0.179 0.000 2.389 2 V HA 0.735 4.843 4.120 -0.021 0.000 0.264 2 V C 0.296 176.328 176.094 -0.103 0.000 1.049 2 V CA 0.373 62.529 62.300 -0.240 0.000 0.932 2 V CB 0.871 32.171 31.823 -0.872 0.000 1.011 2 V HN 0.737 nan 8.190 nan 0.000 0.475 3 T N 3.604 118.205 114.554 0.079 0.000 2.900 3 T HA 0.855 5.193 4.350 -0.021 0.000 0.295 3 T C -1.058 173.762 174.700 0.200 0.000 1.044 3 T CA -0.791 61.385 62.100 0.125 0.000 0.995 3 T CB 1.898 70.820 68.868 0.091 0.000 1.072 3 T HN 0.170 nan 8.240 nan 0.000 0.473 4 L N 1.286 122.619 121.223 0.184 0.000 2.354 4 L HA 0.763 5.091 4.340 -0.021 0.000 0.264 4 L C -0.300 176.645 176.870 0.125 0.000 1.008 4 L CA -0.763 54.183 54.840 0.178 0.000 0.819 4 L CB 2.296 44.441 42.059 0.143 0.000 1.339 4 L HN 0.847 nan 8.230 nan 0.000 0.420 5 K N 1.483 121.940 120.400 0.094 0.000 2.652 5 K HA 0.475 4.783 4.320 -0.021 0.000 0.249 5 K C -1.250 175.400 176.600 0.084 0.000 0.986 5 K CA -0.534 55.802 56.287 0.081 0.000 0.867 5 K CB 1.249 33.783 32.500 0.058 0.000 1.201 5 K HN 0.566 nan 8.250 nan 0.000 0.450 6 E N 1.103 121.369 120.200 0.111 0.000 2.366 6 E HA 0.223 4.560 4.350 -0.021 0.000 0.266 6 E C -0.701 175.980 176.600 0.136 0.000 1.051 6 E CA -0.101 56.411 56.400 0.187 0.000 0.884 6 E CB 1.287 31.142 29.700 0.258 0.000 1.006 6 E HN 0.543 nan 8.360 nan 0.000 0.417 7 S N 0.031 115.821 115.700 0.150 0.000 2.540 7 S HA 0.895 5.353 4.470 -0.021 0.000 0.275 7 S C -0.188 174.437 174.600 0.041 0.000 1.123 7 S CA -0.569 57.675 58.200 0.074 0.000 0.907 7 S CB 2.000 65.236 63.200 0.060 0.000 1.081 7 S HN 0.632 nan 8.310 nan 0.000 0.476 8 G N 0.818 109.613 108.800 -0.009 0.000 2.663 8 G HA2 0.662 4.609 3.960 -0.021 0.000 0.299 8 G HA3 0.662 4.609 3.960 -0.021 0.000 0.299 8 G C -2.552 172.309 174.900 -0.064 0.000 1.372 8 G CA -1.137 43.928 45.100 -0.058 0.000 0.781 8 G HN 0.529 nan 8.290 nan 0.000 0.491 9 P HA 0.137 nan 4.420 nan 0.000 0.222 9 P C 1.559 178.813 177.300 -0.077 0.000 1.153 9 P CA 1.756 64.812 63.100 -0.074 0.000 0.798 9 P CB 0.277 31.931 31.700 -0.077 0.000 0.796 10 G N -0.222 108.528 108.800 -0.082 0.000 2.417 10 G HA2 -0.278 3.670 3.960 -0.021 0.000 0.233 10 G HA3 -0.278 3.670 3.960 -0.021 0.000 0.233 10 G C 0.166 175.015 174.900 -0.085 0.000 1.103 10 G CA 0.178 45.223 45.100 -0.091 0.000 0.647 10 G HN 0.547 nan 8.290 nan 0.000 0.512 11 I N 0.318 120.850 120.570 -0.064 0.000 2.785 11 I HA 0.585 4.742 4.170 -0.021 0.000 0.293 11 I C -1.612 174.499 176.117 -0.010 0.000 1.446 11 I CA -1.218 60.062 61.300 -0.032 0.000 1.028 11 I CB 1.691 39.679 38.000 -0.020 0.000 1.349 11 I HN 0.752 nan 8.210 nan 0.000 0.438 12 L N 4.073 125.300 121.223 0.007 0.000 2.540 12 L HA 0.554 4.882 4.340 -0.021 0.000 0.256 12 L C -0.924 175.963 176.870 0.028 0.000 1.001 12 L CA -0.557 54.287 54.840 0.007 0.000 0.843 12 L CB 1.418 43.461 42.059 -0.027 0.000 1.436 12 L HN 0.722 nan 8.230 nan 0.000 0.410 13 Q N 1.259 121.073 119.800 0.024 0.000 2.340 13 Q HA 0.448 4.775 4.340 -0.021 0.000 0.249 13 Q C -2.220 173.791 176.000 0.018 0.000 0.957 13 Q CA -1.554 54.267 55.803 0.030 0.000 0.882 13 Q CB 1.141 29.893 28.738 0.023 0.000 1.235 13 Q HN 0.552 nan 8.270 nan 0.000 0.439 14 P HA -0.130 nan 4.420 nan 0.000 0.266 14 P C -0.241 177.062 177.300 0.004 0.000 1.193 14 P CA 1.195 64.304 63.100 0.016 0.000 0.770 14 P CB 0.698 32.411 31.700 0.022 0.000 0.836 15 S N -0.590 115.109 115.700 -0.002 0.000 2.154 15 S HA -0.224 4.233 4.470 -0.021 0.000 0.247 15 S C 0.367 174.956 174.600 -0.018 0.000 1.170 15 S CA 0.792 58.986 58.200 -0.010 0.000 1.419 15 S CB -2.047 61.149 63.200 -0.007 0.000 1.768 15 S HN 0.570 nan 8.310 nan 0.000 0.587 16 Q N 1.205 120.993 119.800 -0.020 0.000 2.407 16 Q HA 0.504 4.831 4.340 -0.021 0.000 0.214 16 Q C -0.237 175.735 176.000 -0.046 0.000 1.043 16 Q CA 0.419 56.204 55.803 -0.030 0.000 0.983 16 Q CB 0.477 29.199 28.738 -0.028 0.000 1.211 16 Q HN 0.443 nan 8.270 nan 0.000 0.564 17 T N 1.665 116.184 114.554 -0.058 0.000 2.767 17 T HA 0.313 4.651 4.350 -0.021 0.000 0.284 17 T C -0.790 173.849 174.700 -0.102 0.000 0.973 17 T CA -0.540 61.513 62.100 -0.078 0.000 0.996 17 T CB 0.401 69.224 68.868 -0.076 0.000 0.927 17 T HN 0.221 nan 8.240 nan 0.000 0.456 18 L N 4.151 125.293 121.223 -0.135 0.000 2.281 18 L HA 0.493 4.821 4.340 -0.021 0.000 0.285 18 L C -0.228 176.511 176.870 -0.217 0.000 1.074 18 L CA 0.294 55.019 54.840 -0.192 0.000 0.817 18 L CB 0.782 42.683 42.059 -0.264 0.000 1.168 18 L HN 0.496 nan 8.230 nan 0.000 0.434 19 S N 6.577 122.159 115.700 -0.197 0.000 2.594 19 S HA 0.583 5.040 4.470 -0.021 0.000 0.322 19 S C -0.411 174.081 174.600 -0.181 0.000 1.085 19 S CA -0.516 57.579 58.200 -0.174 0.000 1.116 19 S CB 0.467 63.597 63.200 -0.116 0.000 0.979 19 S HN 0.524 nan 8.310 nan 0.000 0.465 20 L N 2.615 123.671 121.223 -0.278 0.000 2.334 20 L HA 0.611 4.939 4.340 -0.021 0.000 0.275 20 L C 0.193 177.081 176.870 0.030 0.000 1.036 20 L CA -0.415 54.258 54.840 -0.279 0.000 0.807 20 L CB 1.651 43.237 42.059 -0.788 0.000 1.231 20 L HN 0.423 nan 8.230 nan 0.000 0.438 21 T N 0.687 115.375 114.554 0.223 0.000 2.841 21 T HA 0.287 4.624 4.350 -0.021 0.000 0.283 21 T C -1.095 173.828 174.700 0.370 0.000 1.000 21 T CA -0.376 61.933 62.100 0.348 0.000 0.977 21 T CB 1.632 70.675 68.868 0.292 0.000 0.979 21 T HN 0.608 nan 8.240 nan 0.000 0.446 22 c N 3.449 122.185 118.600 0.228 0.000 2.293 22 c HA 0.694 5.252 4.570 -0.021 0.000 0.323 22 c C -0.007 174.073 174.090 -0.016 0.000 1.240 22 c CA -0.393 55.980 56.329 0.075 0.000 1.497 22 c CB -0.839 41.573 42.510 -0.164 0.000 2.171 22 c HN 0.881 nan 8.230 nan 0.000 0.465 23 S N 5.783 121.476 115.700 -0.013 0.000 2.433 23 S HA 0.775 5.232 4.470 -0.021 0.000 0.310 23 S C -0.605 173.963 174.600 -0.053 0.000 1.097 23 S CA -0.385 57.736 58.200 -0.132 0.000 1.103 23 S CB 0.518 63.656 63.200 -0.104 0.000 0.992 23 S HN 0.713 nan 8.310 nan 0.000 0.469 24 F N 0.256 120.116 119.950 -0.151 0.000 2.631 24 F HA 0.945 5.461 4.527 -0.019 0.000 0.328 24 F C -0.075 175.585 175.800 -0.234 0.000 1.067 24 F CA -1.070 56.841 58.000 -0.149 0.000 0.969 24 F CB 1.150 40.062 39.000 -0.146 0.000 1.332 24 F HN 0.511 nan 8.300 nan 0.000 0.490 25 S N -1.343 114.408 115.700 0.084 0.000 2.625 25 S HA 0.687 5.145 4.470 -0.021 0.000 0.271 25 S C 0.019 174.674 174.600 0.093 0.000 1.161 25 S CA -0.444 57.740 58.200 -0.027 0.000 0.820 25 S CB 1.010 64.180 63.200 -0.049 0.000 1.137 25 S HN 2.450 nan 8.310 nan 0.000 0.470 26 G N -0.029 108.798 108.800 0.044 0.000 2.175 26 G HA2 -0.056 3.891 3.960 -0.021 0.000 0.244 26 G HA3 -0.056 3.891 3.960 -0.021 0.000 0.244 26 G C -0.141 174.877 174.900 0.197 0.000 0.982 26 G CA 0.612 45.769 45.100 0.095 0.000 0.641 26 G HN 2.059 nan 8.290 nan 0.000 0.527 27 F N -1.518 118.421 119.950 -0.019 0.000 2.817 27 F HA 0.820 5.334 4.527 -0.021 0.000 0.317 27 F C -0.654 175.165 175.800 0.032 0.000 1.168 27 F CA -0.763 57.192 58.000 -0.075 0.000 0.911 27 F CB 1.124 39.998 39.000 -0.212 0.000 1.337 27 F HN 0.502 nan 8.300 nan 0.000 0.464 28 S N 0.894 116.587 115.700 -0.013 0.000 2.526 28 S HA 0.526 4.984 4.470 -0.021 0.000 0.293 28 S C -0.155 174.469 174.600 0.040 0.000 1.092 28 S CA -0.778 57.405 58.200 -0.027 0.000 0.980 28 S CB 1.651 64.849 63.200 -0.004 0.000 1.048 28 S HN 0.892 nan 8.310 nan 0.000 0.483 29 L N 3.516 124.786 121.223 0.079 0.000 2.610 29 L HA 0.070 4.398 4.340 -0.021 0.000 0.232 29 L C 1.661 178.643 176.870 0.187 0.000 1.149 29 L CA 0.365 55.283 54.840 0.129 0.000 0.872 29 L CB -0.159 41.991 42.059 0.152 0.000 0.992 29 L HN 0.639 nan 8.230 nan 0.000 0.447 30 S N -1.485 114.293 115.700 0.131 0.000 2.446 30 S HA -0.017 4.441 4.470 -0.021 0.000 0.225 30 S C 0.957 175.626 174.600 0.116 0.000 1.016 30 S CA 0.184 58.473 58.200 0.149 0.000 0.943 30 S CB 0.033 63.288 63.200 0.091 0.000 0.786 30 S HN 0.346 nan 8.310 nan 0.000 0.508 31 T N 3.123 117.683 114.554 0.010 0.000 2.867 31 T HA 0.081 4.419 4.350 -0.021 0.000 0.297 31 T C 0.207 174.720 174.700 -0.312 0.000 0.989 31 T CA 0.108 62.139 62.100 -0.115 0.000 1.159 31 T CB 0.649 69.392 68.868 -0.208 0.000 0.928 31 T HN 0.188 nan 8.240 nan 0.000 0.538 32 S N 2.438 117.871 115.700 -0.446 0.000 2.546 32 S HA 0.371 4.829 4.470 -0.021 0.000 0.290 32 S C 1.585 175.598 174.600 -0.977 0.000 1.290 32 S CA 0.653 58.198 58.200 -1.092 0.000 1.069 32 S CB -0.434 62.462 63.200 -0.507 0.000 0.846 32 S HN 1.207 nan 8.310 nan 0.000 0.495 33 G N 3.510 111.179 108.800 -1.886 0.000 2.195 33 G HA2 -0.259 3.688 3.960 -0.021 0.000 0.246 33 G HA3 -0.259 3.688 3.960 -0.021 0.000 0.246 33 G C 0.016 174.925 174.900 0.014 0.000 0.984 33 G CA 0.373 45.044 45.100 -0.715 0.000 0.633 33 G HN 0.805 nan 8.290 nan 0.000 0.525 34 M N 1.644 121.214 119.600 -0.050 0.000 2.250 34 M HA 0.733 5.200 4.480 -0.021 0.000 0.344 34 M C 0.225 176.718 176.300 0.321 0.000 1.150 34 M CA 0.044 55.379 55.300 0.058 0.000 1.147 34 M CB 1.408 33.919 32.600 -0.148 0.000 1.498 34 M HN 0.251 nan 8.290 nan 0.000 0.461 35 S N 2.010 117.728 115.700 0.030 0.000 2.567 35 S HA 0.507 4.965 4.470 -0.021 0.000 0.270 35 S C -2.186 172.252 174.600 -0.269 0.000 1.152 35 S CA -0.733 57.534 58.200 0.112 0.000 0.835 35 S CB 0.744 64.206 63.200 0.435 0.000 1.115 35 S HN 0.712 nan 8.310 nan 0.000 0.459 36 W N 2.152 123.371 121.300 -0.134 0.000 2.429 36 W HA 0.733 5.379 4.660 -0.023 0.000 0.314 36 W C -0.616 175.806 176.519 -0.162 0.000 1.062 36 W CA -0.360 56.914 57.345 -0.118 0.000 1.211 36 W CB 0.875 30.294 29.460 -0.067 0.000 1.305 36 W HN 0.344 nan 8.180 nan 0.000 0.476 37 I N 4.748 125.434 120.570 0.194 0.000 2.499 37 I HA 0.466 4.624 4.170 -0.021 0.000 0.288 37 I C -0.090 176.187 176.117 0.267 0.000 1.048 37 I CA -1.302 60.091 61.300 0.155 0.000 1.062 37 I CB 1.707 39.742 38.000 0.057 0.000 1.238 37 I HN 0.417 nan 8.210 nan 0.000 0.426 38 R N 4.864 125.412 120.500 0.080 0.000 2.828 38 R HA 0.724 5.051 4.340 -0.021 0.000 0.264 38 R C -1.015 175.281 176.300 -0.007 0.000 1.022 38 R CA -0.875 55.129 56.100 -0.160 0.000 1.021 38 R CB 2.148 31.956 30.300 -0.820 0.000 1.163 38 R HN 0.652 nan 8.270 nan 0.000 0.494 39 Q N 1.681 121.467 119.800 -0.023 0.000 2.374 39 Q HA 0.351 4.679 4.340 -0.021 0.000 0.250 39 Q C -2.671 173.334 176.000 0.008 0.000 0.918 39 Q CA -2.076 53.761 55.803 0.056 0.000 0.778 39 Q CB 2.491 31.343 28.738 0.190 0.000 1.328 39 Q HN 0.472 nan 8.270 nan 0.000 0.445 40 P HA 0.003 nan 4.420 nan 0.000 0.269 40 P C -0.717 176.605 177.300 0.036 0.000 1.217 40 P CA 0.092 63.198 63.100 0.010 0.000 0.783 40 P CB 0.676 32.387 31.700 0.019 0.000 0.898 41 S N 1.077 116.804 115.700 0.045 0.000 2.537 41 S HA 0.302 4.760 4.470 -0.021 0.000 0.286 41 S C 1.545 176.176 174.600 0.052 0.000 1.299 41 S CA 0.902 59.135 58.200 0.054 0.000 1.067 41 S CB -0.678 62.562 63.200 0.066 0.000 0.864 41 S HN 0.913 nan 8.310 nan 0.000 0.494 42 G N 2.298 111.128 108.800 0.050 0.000 2.186 42 G HA2 -0.250 3.697 3.960 -0.021 0.000 0.266 42 G HA3 -0.250 3.697 3.960 -0.021 0.000 0.266 42 G C 0.252 175.174 174.900 0.036 0.000 0.982 42 G CA 0.546 45.672 45.100 0.043 0.000 0.670 42 G HN 0.516 nan 8.290 nan 0.000 0.533 43 K N -0.240 120.182 120.400 0.036 0.000 2.400 43 K HA 0.736 5.044 4.320 -0.021 0.000 0.249 43 K C 1.058 177.676 176.600 0.029 0.000 1.069 43 K CA 0.012 56.319 56.287 0.032 0.000 0.965 43 K CB 0.202 32.722 32.500 0.033 0.000 1.365 43 K HN 0.302 nan 8.250 nan 0.000 0.539 44 G N 0.019 108.836 108.800 0.029 0.000 2.568 44 G HA2 0.549 4.496 3.960 -0.021 0.000 0.293 44 G HA3 0.549 4.496 3.960 -0.021 0.000 0.293 44 G C -0.640 174.284 174.900 0.040 0.000 1.347 44 G CA -0.720 44.396 45.100 0.027 0.000 1.039 44 G HN 0.237 nan 8.290 nan 0.000 0.523 45 L N -0.036 121.213 121.223 0.044 0.000 2.312 45 L HA 0.480 4.807 4.340 -0.021 0.000 0.281 45 L C 0.134 177.066 176.870 0.104 0.000 1.070 45 L CA -0.332 54.554 54.840 0.077 0.000 0.805 45 L CB 1.588 43.693 42.059 0.077 0.000 1.174 45 L HN 0.547 nan 8.230 nan 0.000 0.434 46 E N 2.449 122.719 120.200 0.118 0.000 2.244 46 E HA 0.137 4.475 4.350 -0.021 0.000 0.260 46 E C -1.559 175.151 176.600 0.184 0.000 0.884 46 E CA -0.781 55.702 56.400 0.139 0.000 0.777 46 E CB 1.305 31.058 29.700 0.087 0.000 1.197 46 E HN 0.489 nan 8.360 nan 0.000 0.416 47 W N 6.340 127.669 121.300 0.048 0.000 2.216 47 W HA 0.190 4.839 4.660 -0.018 0.000 0.326 47 W C -0.400 176.175 176.519 0.093 0.000 1.319 47 W CA 0.009 57.379 57.345 0.041 0.000 1.213 47 W CB 0.593 30.069 29.460 0.026 0.000 1.171 47 W HN 0.670 nan 8.180 nan 0.000 0.557 48 L N 4.118 124.930 121.223 -0.684 0.000 2.519 48 L HA 0.551 4.879 4.340 -0.021 0.000 0.194 48 L C 0.846 177.114 176.870 -1.004 0.000 1.072 48 L CA 0.316 54.825 54.840 -0.552 0.000 0.845 48 L CB -0.649 41.313 42.059 -0.162 0.000 1.138 48 L HN 0.517 nan 8.230 nan 0.000 0.487 49 A N -1.554 120.552 122.820 -1.191 0.000 2.599 49 A HA 0.666 4.974 4.320 -0.021 0.000 0.290 49 A C -1.942 175.486 177.584 -0.260 0.000 1.101 49 A CA -0.310 51.233 52.037 -0.824 0.000 0.674 49 A CB 1.429 20.251 19.000 -0.297 0.000 1.277 49 A HN 0.264 nan 8.150 nan 0.000 0.419 50 H N -0.890 118.137 119.070 -0.073 0.000 3.012 50 H HA 0.796 5.339 4.556 -0.021 0.000 0.367 50 H C -1.797 173.460 175.328 -0.119 0.000 1.211 50 H CA -0.394 55.700 56.048 0.076 0.000 1.139 50 H CB 1.500 31.457 29.762 0.325 0.000 1.838 50 H HN 0.841 nan 8.280 nan 0.000 0.550 51 I N 4.324 124.417 120.570 -0.795 0.000 2.534 51 I HA 0.310 4.468 4.170 -0.021 0.000 0.288 51 I C -1.410 174.358 176.117 -0.581 0.000 1.077 51 I CA -0.584 60.426 61.300 -0.483 0.000 1.051 51 I CB 0.793 38.678 38.000 -0.191 0.000 1.234 51 I HN 0.583 nan 8.210 nan 0.000 0.425 52 Y N 5.087 125.317 120.300 -0.117 0.000 2.408 52 Y HA 0.177 4.717 4.550 -0.015 0.000 0.324 52 Y C 0.773 176.689 175.900 0.028 0.000 1.302 52 Y CA 0.031 58.150 58.100 0.032 0.000 1.384 52 Y CB 0.445 38.833 38.460 -0.120 0.000 1.367 52 Y HN 0.730 nan 8.280 nan 0.000 0.525 53 W N 0.113 121.549 121.300 0.227 0.000 2.392 53 W HA -0.107 4.537 4.660 -0.026 0.000 0.279 53 W C 0.713 177.303 176.519 0.120 0.000 1.225 53 W CA 1.194 58.616 57.345 0.128 0.000 1.233 53 W CB -0.365 29.163 29.460 0.114 0.000 1.122 53 W HN 0.492 nan 8.180 nan 0.000 0.561 54 D N 0.055 119.940 120.400 -0.857 0.000 2.370 54 D HA -0.036 4.591 4.640 -0.021 0.000 0.230 54 D C 0.374 176.515 176.300 -0.265 0.000 1.143 54 D CA 0.676 54.302 54.000 -0.623 0.000 0.834 54 D CB -0.896 39.367 40.800 -0.896 0.000 0.944 54 D HN 0.265 nan 8.370 nan 0.000 0.504 55 D N -0.395 119.929 120.400 -0.126 0.000 3.076 55 D HA -0.215 4.413 4.640 -0.021 0.000 0.218 55 D C -0.826 175.471 176.300 -0.005 0.000 1.156 55 D CA 0.921 54.905 54.000 -0.027 0.000 0.921 55 D CB -1.080 39.717 40.800 -0.006 0.000 1.113 55 D HN 0.441 nan 8.370 nan 0.000 0.418 56 D N 0.456 120.852 120.400 -0.006 0.000 2.350 56 D HA 0.335 4.963 4.640 -0.021 0.000 0.249 56 D C -0.200 176.214 176.300 0.190 0.000 1.119 56 D CA 0.263 54.322 54.000 0.098 0.000 0.886 56 D CB 0.547 41.390 40.800 0.071 0.000 1.195 56 D HN 0.199 nan 8.370 nan 0.000 0.437 57 K N 3.232 123.713 120.400 0.135 0.000 2.371 57 K HA 0.588 4.895 4.320 -0.021 0.000 0.251 57 K C -0.362 176.243 176.600 0.009 0.000 0.934 57 K CA -1.089 55.194 56.287 -0.007 0.000 0.798 57 K CB 2.226 34.669 32.500 -0.094 0.000 1.204 57 K HN 0.196 nan 8.250 nan 0.000 0.427 58 R N 2.053 122.520 120.500 -0.055 0.000 2.599 58 R HA 0.434 4.761 4.340 -0.021 0.000 0.295 58 R C -1.138 175.091 176.300 -0.118 0.000 0.963 58 R CA -0.787 55.405 56.100 0.153 0.000 0.883 58 R CB 1.079 31.687 30.300 0.513 0.000 1.171 58 R HN 0.601 nan 8.270 nan 0.000 0.450 59 Y N 0.078 120.539 120.300 0.269 0.000 2.499 59 Y HA 0.256 4.793 4.550 -0.022 0.000 0.347 59 Y C 0.639 176.625 175.900 0.143 0.000 0.987 59 Y CA -1.071 57.062 58.100 0.054 0.000 1.044 59 Y CB 1.519 40.002 38.460 0.038 0.000 1.245 59 Y HN 0.419 nan 8.280 nan 0.000 0.461 60 N N 3.749 122.526 118.700 0.129 0.000 2.431 60 N HA 0.123 4.851 4.740 -0.021 0.000 0.265 60 N C -2.084 173.542 175.510 0.193 0.000 1.184 60 N CA -1.870 51.323 53.050 0.238 0.000 0.943 60 N CB 1.124 39.685 38.487 0.122 0.000 1.080 60 N HN 0.304 nan 8.380 nan 0.000 0.477 61 P HA -0.151 nan 4.420 nan 0.000 0.219 61 P C 1.270 178.627 177.300 0.096 0.000 1.144 61 P CA 0.972 64.156 63.100 0.140 0.000 0.806 61 P CB 0.280 32.061 31.700 0.135 0.000 0.771 62 S N -1.495 114.265 115.700 0.101 0.000 2.402 62 S HA -0.084 4.374 4.470 -0.021 0.000 0.229 62 S C 1.192 175.822 174.600 0.049 0.000 1.021 62 S CA 1.094 59.338 58.200 0.073 0.000 0.974 62 S CB -0.456 62.792 63.200 0.080 0.000 0.800 62 S HN -0.013 nan 8.310 nan 0.000 0.484 63 L N 0.498 121.748 121.223 0.045 0.000 3.135 63 L HA 0.458 4.786 4.340 -0.021 0.000 0.279 63 L C 1.406 178.264 176.870 -0.021 0.000 1.200 63 L CA -0.044 54.805 54.840 0.014 0.000 1.016 63 L CB -0.042 42.027 42.059 0.017 0.000 1.391 63 L HN 0.063 nan 8.230 nan 0.000 0.588 64 K N 1.271 121.667 120.400 -0.007 0.000 2.071 64 K HA -0.307 4.000 4.320 -0.021 0.000 0.217 64 K C 2.169 178.659 176.600 -0.184 0.000 1.054 64 K CA 2.437 58.675 56.287 -0.082 0.000 0.937 64 K CB -0.059 32.437 32.500 -0.007 0.000 0.719 64 K HN 0.485 nan 8.250 nan 0.000 0.454 65 S N 0.064 115.701 115.700 -0.105 0.000 2.442 65 S HA -0.114 4.343 4.470 -0.021 0.000 0.236 65 S C 1.625 176.154 174.600 -0.118 0.000 1.007 65 S CA 0.929 59.066 58.200 -0.105 0.000 0.965 65 S CB -0.223 62.943 63.200 -0.057 0.000 0.773 65 S HN 0.388 nan 8.310 nan 0.000 0.504 66 R N 0.054 120.489 120.500 -0.108 0.000 2.362 66 R HA 0.435 4.762 4.340 -0.021 0.000 0.227 66 R C -0.288 175.940 176.300 -0.119 0.000 0.905 66 R CA -0.068 55.975 56.100 -0.095 0.000 1.067 66 R CB 0.134 30.399 30.300 -0.058 0.000 1.078 66 R HN 0.372 nan 8.270 nan 0.000 0.516 67 L N 0.825 121.939 121.223 -0.182 0.000 2.325 67 L HA 0.432 4.760 4.340 -0.021 0.000 0.278 67 L C -0.366 176.357 176.870 -0.246 0.000 1.023 67 L CA -0.392 54.350 54.840 -0.163 0.000 0.811 67 L CB 2.186 44.214 42.059 -0.052 0.000 1.249 67 L HN -0.110 nan 8.230 nan 0.000 0.431 68 T N 3.544 118.087 114.554 -0.019 0.000 3.170 68 T HA 0.414 4.751 4.350 -0.021 0.000 0.315 68 T C -0.692 174.134 174.700 0.210 0.000 0.967 68 T CA -0.265 61.889 62.100 0.091 0.000 1.024 68 T CB 1.464 70.333 68.868 0.001 0.000 1.018 68 T HN 0.373 nan 8.240 nan 0.000 0.449 69 I N 3.604 124.397 120.570 0.371 0.000 2.412 69 I HA 0.736 4.894 4.170 -0.021 0.000 0.296 69 I C -0.119 176.131 176.117 0.221 0.000 0.987 69 I CA -0.085 61.362 61.300 0.247 0.000 1.180 69 I CB 1.006 39.099 38.000 0.155 0.000 1.340 69 I HN 0.804 nan 8.210 nan 0.000 0.455 70 S N 6.253 122.113 115.700 0.267 0.000 2.671 70 S HA 0.715 5.173 4.470 -0.021 0.000 0.277 70 S C -1.259 173.539 174.600 0.331 0.000 1.165 70 S CA -0.952 57.414 58.200 0.278 0.000 0.822 70 S CB 2.126 65.491 63.200 0.276 0.000 1.150 70 S HN 0.722 nan 8.310 nan 0.000 0.479 71 K N -0.323 120.254 120.400 0.295 0.000 2.508 71 K HA 0.666 4.974 4.320 -0.021 0.000 0.260 71 K C -2.200 174.563 176.600 0.273 0.000 0.949 71 K CA -0.704 55.711 56.287 0.214 0.000 0.834 71 K CB 1.995 34.570 32.500 0.126 0.000 1.365 71 K HN 0.473 nan 8.250 nan 0.000 0.437 72 D N 1.871 122.400 120.400 0.214 0.000 2.408 72 D HA 0.202 4.829 4.640 -0.021 0.000 0.261 72 D C -0.017 176.319 176.300 0.060 0.000 1.190 72 D CA -0.405 53.709 54.000 0.190 0.000 0.910 72 D CB 1.709 42.697 40.800 0.313 0.000 1.097 72 D HN 0.600 nan 8.370 nan 0.000 0.522 73 T N 0.789 115.384 114.554 0.068 0.000 2.746 73 T HA -0.160 4.178 4.350 -0.021 0.000 0.267 73 T C 1.978 176.667 174.700 -0.018 0.000 1.039 73 T CA 1.927 64.055 62.100 0.045 0.000 1.142 73 T CB -0.010 68.901 68.868 0.071 0.000 0.866 73 T HN 0.534 nan 8.240 nan 0.000 0.444 74 S N 1.861 117.558 115.700 -0.005 0.000 2.400 74 S HA -0.131 4.326 4.470 -0.021 0.000 0.232 74 S C 1.744 176.302 174.600 -0.070 0.000 1.025 74 S CA 0.887 59.071 58.200 -0.026 0.000 0.993 74 S CB -0.358 62.839 63.200 -0.006 0.000 0.808 74 S HN 0.510 nan 8.310 nan 0.000 0.478 75 R N 0.858 121.307 120.500 -0.085 0.000 2.468 75 R HA 0.290 4.617 4.340 -0.021 0.000 0.280 75 R C -0.531 175.587 176.300 -0.304 0.000 0.963 75 R CA -0.160 55.858 56.100 -0.136 0.000 1.083 75 R CB -0.129 30.136 30.300 -0.058 0.000 1.200 75 R HN 0.221 nan 8.270 nan 0.000 0.541 76 N N 2.918 121.377 118.700 -0.403 0.000 2.669 76 N HA -0.197 4.531 4.740 -0.021 0.000 0.266 76 N C -1.098 173.654 175.510 -1.263 0.000 1.024 76 N CA 1.201 53.675 53.050 -0.959 0.000 0.766 76 N CB -0.672 37.150 38.487 -1.109 0.000 0.898 76 N HN 0.481 nan 8.380 nan 0.000 0.548 77 Q N -0.986 118.446 119.800 -0.613 0.000 2.421 77 Q HA 0.722 5.049 4.340 -0.021 0.000 0.280 77 Q C -0.861 174.905 176.000 -0.390 0.000 1.085 77 Q CA -0.883 54.616 55.803 -0.507 0.000 0.807 77 Q CB 2.665 31.094 28.738 -0.515 0.000 1.405 77 Q HN 0.063 nan 8.270 nan 0.000 0.419 78 V N 1.923 121.583 119.914 -0.423 0.000 2.735 78 V HA 0.621 4.729 4.120 -0.021 0.000 0.310 78 V C -1.213 174.668 176.094 -0.354 0.000 1.061 78 V CA -0.630 61.491 62.300 -0.299 0.000 0.913 78 V CB 1.368 33.168 31.823 -0.039 0.000 1.005 78 V HN 0.570 nan 8.190 nan 0.000 0.428 79 F N 3.928 124.094 119.950 0.359 0.000 2.593 79 F HA 0.839 5.353 4.527 -0.022 0.000 0.320 79 F C -0.493 175.407 175.800 0.168 0.000 1.060 79 F CA -1.027 57.133 58.000 0.267 0.000 0.940 79 F CB 1.910 40.970 39.000 0.100 0.000 1.268 79 F HN 0.315 nan 8.300 nan 0.000 0.475 80 L N 2.495 123.688 121.223 -0.050 0.000 2.438 80 L HA 0.533 4.861 4.340 -0.021 0.000 0.270 80 L C -1.093 175.598 176.870 -0.298 0.000 0.972 80 L CA -0.525 54.089 54.840 -0.377 0.000 0.831 80 L CB 1.674 42.974 42.059 -1.266 0.000 1.273 80 L HN 0.666 nan 8.230 nan 0.000 0.405 81 K N 4.482 124.786 120.400 -0.161 0.000 2.203 81 K HA 0.925 5.233 4.320 -0.021 0.000 0.251 81 K C -1.460 175.049 176.600 -0.151 0.000 0.944 81 K CA -0.539 55.657 56.287 -0.151 0.000 0.829 81 K CB 1.852 34.296 32.500 -0.092 0.000 1.125 81 K HN 0.706 nan 8.250 nan 0.000 0.430 82 V N -0.502 119.399 119.914 -0.022 0.000 3.121 82 V HA 0.436 4.543 4.120 -0.021 0.000 0.263 82 V C -2.160 173.938 176.094 0.008 0.000 1.795 82 V CA -1.004 61.291 62.300 -0.008 0.000 0.979 82 V CB 1.535 33.348 31.823 -0.017 0.000 1.335 82 V HN 1.032 nan 8.190 nan 0.000 0.462 83 D N 0.002 120.416 120.400 0.023 0.000 2.732 83 D HA 0.426 5.053 4.640 -0.021 0.000 0.292 83 D C 1.087 177.414 176.300 0.046 0.000 1.135 83 D CA 0.305 54.323 54.000 0.030 0.000 1.071 83 D CB 1.261 42.077 40.800 0.026 0.000 1.457 83 D HN 1.148 nan 8.370 nan 0.000 0.547 84 T N -2.958 111.626 114.554 0.049 0.000 2.897 84 T HA -0.090 4.247 4.350 -0.021 0.000 0.271 84 T C 1.822 176.561 174.700 0.066 0.000 1.084 84 T CA 1.467 63.605 62.100 0.063 0.000 1.123 84 T CB -0.620 68.285 68.868 0.061 0.000 0.865 84 T HN 0.549 nan 8.240 nan 0.000 0.496 85 A N 1.538 124.391 122.820 0.056 0.000 2.168 85 A HA 0.032 4.339 4.320 -0.021 0.000 0.215 85 A C 1.847 179.472 177.584 0.067 0.000 1.152 85 A CA 1.101 53.171 52.037 0.055 0.000 0.716 85 A CB -0.389 18.638 19.000 0.045 0.000 0.794 85 A HN 0.467 nan 8.150 nan 0.000 0.465 86 D N -0.027 120.423 120.400 0.085 0.000 2.340 86 D HA 0.040 4.668 4.640 -0.021 0.000 0.220 86 D C -0.078 176.332 176.300 0.183 0.000 1.039 86 D CA 0.474 54.556 54.000 0.137 0.000 0.866 86 D CB -0.123 40.751 40.800 0.123 0.000 0.913 86 D HN 0.180 nan 8.370 nan 0.000 0.523 87 T N 1.440 116.067 114.554 0.123 0.000 2.750 87 T HA 0.499 4.837 4.350 -0.021 0.000 0.286 87 T C 0.200 174.953 174.700 0.088 0.000 0.911 87 T CA -0.091 62.081 62.100 0.121 0.000 1.130 87 T CB 0.679 69.605 68.868 0.098 0.000 0.873 87 T HN 0.109 nan 8.240 nan 0.000 0.536 88 A N 3.226 126.108 122.820 0.104 0.000 2.540 88 A HA 0.694 5.002 4.320 -0.021 0.000 0.291 88 A C -0.346 177.218 177.584 -0.033 0.000 1.083 88 A CA -1.025 50.986 52.037 -0.044 0.000 0.650 88 A CB 0.904 19.757 19.000 -0.244 0.000 1.292 88 A HN 0.474 nan 8.150 nan 0.000 0.435 89 T N 1.582 116.077 114.554 -0.098 0.000 2.728 89 T HA 0.514 4.852 4.350 -0.021 0.000 0.296 89 T C -1.232 173.321 174.700 -0.245 0.000 0.940 89 T CA 0.631 62.656 62.100 -0.125 0.000 1.013 89 T CB -0.350 68.430 68.868 -0.148 0.000 0.912 89 T HN 0.310 nan 8.240 nan 0.000 0.484 90 Y N 2.906 123.119 120.300 -0.144 0.000 2.341 90 Y HA 0.431 4.968 4.550 -0.022 0.000 0.340 90 Y C -0.047 175.857 175.900 0.007 0.000 0.997 90 Y CA -0.904 57.216 58.100 0.034 0.000 1.149 90 Y CB 0.462 38.974 38.460 0.086 0.000 1.171 90 Y HN 0.586 nan 8.280 nan 0.000 0.494 91 Y N 1.610 122.132 120.300 0.371 0.000 2.496 91 Y HA 0.599 5.136 4.550 -0.021 0.000 0.331 91 Y C 0.099 176.013 175.900 0.024 0.000 1.140 91 Y CA -1.273 56.978 58.100 0.251 0.000 1.166 91 Y CB 1.414 40.078 38.460 0.341 0.000 1.249 91 Y HN 0.640 nan 8.280 nan 0.000 0.479 92 c N 0.531 119.057 118.600 -0.122 0.000 2.396 92 c HA 0.993 5.551 4.570 -0.021 0.000 0.321 92 c C -0.410 173.396 174.090 -0.473 0.000 1.233 92 c CA -0.773 55.185 56.329 -0.618 0.000 1.440 92 c CB -0.031 41.761 42.510 -1.196 0.000 2.110 92 c HN 1.005 nan 8.230 nan 0.000 0.473 93 A N 3.928 126.369 122.820 -0.632 0.000 2.413 93 A HA 0.890 5.198 4.320 -0.021 0.000 0.307 93 A C -0.568 176.879 177.584 -0.229 0.000 1.087 93 A CA -0.704 50.941 52.037 -0.653 0.000 0.750 93 A CB 1.223 19.287 19.000 -1.560 0.000 1.296 93 A HN 1.026 nan 8.150 nan 0.000 0.423 94 R N 0.989 121.409 120.500 -0.133 0.000 2.312 94 R HA 0.568 4.896 4.340 -0.021 0.000 0.311 94 R C -1.809 174.409 176.300 -0.137 0.000 1.004 94 R CA -0.557 55.431 56.100 -0.187 0.000 0.902 94 R CB 0.930 30.932 30.300 -0.497 0.000 1.073 94 R HN 0.596 nan 8.270 nan 0.000 0.457 95 L N 5.309 126.400 121.223 -0.220 0.000 2.349 95 L HA 0.323 4.651 4.340 -0.021 0.000 0.278 95 L C -1.811 174.940 176.870 -0.199 0.000 0.996 95 L CA -0.534 54.021 54.840 -0.475 0.000 0.825 95 L CB 1.390 42.905 42.059 -0.907 0.000 1.243 95 L HN 0.606 nan 8.230 nan 0.000 0.412 96 Y N 5.246 125.339 120.300 -0.344 0.000 2.662 96 Y HA 0.647 5.184 4.550 -0.022 0.000 0.358 96 Y C 0.132 175.916 175.900 -0.193 0.000 1.041 96 Y CA -0.805 57.159 58.100 -0.228 0.000 1.184 96 Y CB 0.822 39.157 38.460 -0.210 0.000 1.114 96 Y HN 0.802 nan 8.280 nan 0.000 0.650 97 G N 3.410 112.111 108.800 -0.166 0.000 3.421 97 G HA2 -0.235 3.713 3.960 -0.021 0.000 0.686 97 G HA3 -0.235 3.713 3.960 -0.021 0.000 0.686 97 G C -0.106 174.694 174.900 -0.166 0.000 1.056 97 G CA -0.467 44.538 45.100 -0.159 0.000 0.891 97 G HN 0.381 nan 8.290 nan 0.000 0.514 98 F N 1.045 120.904 119.950 -0.151 0.000 2.451 98 F HA 0.029 4.560 4.527 0.006 0.000 0.299 98 F C 2.793 178.499 175.800 -0.157 0.000 1.101 98 F CA 1.708 59.602 58.000 -0.176 0.000 1.436 98 F CB 0.179 39.099 39.000 -0.133 0.000 1.074 98 F HN 0.468 nan 8.300 nan 0.000 0.553 99 T N 0.814 115.374 114.554 0.010 0.000 3.650 99 T HA -0.088 4.249 4.350 -0.021 0.000 0.254 99 T C 0.176 174.831 174.700 -0.074 0.000 1.130 99 T CA 0.088 62.169 62.100 -0.033 0.000 0.984 99 T CB -1.505 67.334 68.868 -0.050 0.000 1.039 99 T HN -0.053 nan 8.240 nan 0.000 0.586 100 F N 1.511 121.405 119.950 -0.093 0.000 2.552 100 F HA 0.278 4.792 4.527 -0.022 0.000 0.342 100 F C 1.489 177.312 175.800 0.039 0.000 1.257 100 F CA -0.884 57.063 58.000 -0.088 0.000 1.058 100 F CB -0.079 38.837 39.000 -0.140 0.000 1.288 100 F HN 0.170 nan 8.300 nan 0.000 0.627 101 A N 3.023 125.841 122.820 -0.004 0.000 1.970 101 A HA 0.020 4.327 4.320 -0.021 0.000 0.216 101 A C -0.058 177.307 177.584 -0.366 0.000 1.170 101 A CA 0.814 52.694 52.037 -0.262 0.000 0.645 101 A CB -0.217 18.461 19.000 -0.536 0.000 0.816 101 A HN 0.555 nan 8.150 nan 0.000 0.447 102 Y N -2.237 118.161 120.300 0.163 0.000 2.350 102 Y HA 0.520 5.057 4.550 -0.022 0.000 0.338 102 Y C -0.797 175.214 175.900 0.186 0.000 0.961 102 Y CA -1.095 57.108 58.100 0.173 0.000 1.100 102 Y CB 1.078 39.543 38.460 0.008 0.000 1.179 102 Y HN 0.270 nan 8.280 nan 0.000 0.454 103 W N 0.788 122.164 121.300 0.127 0.000 2.799 103 W HA 0.733 5.381 4.660 -0.019 0.000 0.349 103 W C 0.283 176.877 176.519 0.125 0.000 1.100 103 W CA -1.388 56.007 57.345 0.084 0.000 1.174 103 W CB 1.438 30.905 29.460 0.012 0.000 1.427 103 W HN 0.678 nan 8.180 nan 0.000 0.547 104 G N 0.911 109.926 108.800 0.358 0.000 2.528 104 G HA2 0.275 4.223 3.960 -0.021 0.000 0.289 104 G HA3 0.275 4.223 3.960 -0.021 0.000 0.289 104 G C 0.654 175.768 174.900 0.356 0.000 1.192 104 G CA -0.405 44.862 45.100 0.278 0.000 0.921 104 G HN 0.491 nan 8.290 nan 0.000 0.512 105 Q N 0.070 120.011 119.800 0.234 0.000 2.364 105 Q HA 0.123 4.451 4.340 -0.021 0.000 0.209 105 Q C 0.924 177.043 176.000 0.198 0.000 0.977 105 Q CA 1.120 57.050 55.803 0.210 0.000 0.885 105 Q CB -0.728 28.082 28.738 0.119 0.000 0.941 105 Q HN 1.906 nan 8.270 nan 0.000 0.464 106 G N 0.278 109.141 108.800 0.105 0.000 2.879 106 G HA2 -0.170 3.778 3.960 -0.021 0.000 0.686 106 G HA3 -0.170 3.778 3.960 -0.021 0.000 0.686 106 G C -0.956 173.849 174.900 -0.158 0.000 1.115 106 G CA -0.038 44.888 45.100 -0.290 0.000 0.770 106 G HN 0.399 nan 8.290 nan 0.000 0.601 107 T N 1.362 115.852 114.554 -0.107 0.000 2.829 107 T HA 0.592 4.930 4.350 -0.021 0.000 0.280 107 T C -0.001 174.691 174.700 -0.013 0.000 0.999 107 T CA -0.583 61.501 62.100 -0.025 0.000 0.983 107 T CB 1.135 70.025 68.868 0.037 0.000 0.968 107 T HN 1.299 nan 8.240 nan 0.000 0.446 108 L N 6.337 127.545 121.223 -0.025 0.000 2.305 108 L HA 0.664 4.992 4.340 -0.021 0.000 0.281 108 L C -0.966 175.913 176.870 0.013 0.000 1.085 108 L CA -0.020 54.817 54.840 -0.005 0.000 0.813 108 L CB 1.055 43.089 42.059 -0.042 0.000 1.157 108 L HN 0.464 nan 8.230 nan 0.000 0.436 109 V N 4.279 124.242 119.914 0.082 0.000 2.443 109 V HA 0.438 4.546 4.120 -0.021 0.000 0.293 109 V C -0.111 176.016 176.094 0.056 0.000 1.021 109 V CA -0.551 61.778 62.300 0.048 0.000 0.848 109 V CB 1.747 33.586 31.823 0.026 0.000 0.998 109 V HN 0.831 nan 8.190 nan 0.000 0.424 110 T N 4.515 119.067 114.554 -0.003 0.000 2.767 110 T HA 0.475 4.813 4.350 -0.021 0.000 0.284 110 T C -0.158 174.568 174.700 0.044 0.000 0.973 110 T CA -0.311 61.797 62.100 0.012 0.000 0.996 110 T CB 1.523 70.345 68.868 -0.077 0.000 0.927 110 T HN 0.329 nan 8.240 nan 0.000 0.456 111 V N 3.777 123.738 119.914 0.078 0.000 2.348 111 V HA 0.686 4.794 4.120 -0.021 0.000 0.270 111 V C 0.190 176.353 176.094 0.115 0.000 1.037 111 V CA -0.217 62.130 62.300 0.078 0.000 0.872 111 V CB 0.773 32.636 31.823 0.066 0.000 1.002 111 V HN 0.949 nan 8.190 nan 0.000 0.464 112 S N 3.637 119.414 115.700 0.129 0.000 2.565 112 S HA 0.627 5.084 4.470 -0.021 0.000 0.274 112 S C 0.339 175.019 174.600 0.133 0.000 1.144 112 S CA 0.214 58.512 58.200 0.163 0.000 0.849 112 S CB 1.869 65.255 63.200 0.309 0.000 1.103 112 S HN 0.918 nan 8.310 nan 0.000 0.455 113 A N 1.950 124.823 122.820 0.089 0.000 2.251 113 A HA 0.693 5.001 4.320 -0.021 0.000 0.209 113 A C 1.064 178.681 177.584 0.055 0.000 1.187 113 A CA 0.597 52.670 52.037 0.060 0.000 0.823 113 A CB -0.781 18.237 19.000 0.030 0.000 0.846 113 A HN 1.391 nan 8.150 nan 0.000 0.486 114 A N 0.582 123.444 122.820 0.071 0.000 2.445 114 A HA 0.425 4.732 4.320 -0.021 0.000 0.242 114 A C 0.326 177.977 177.584 0.112 0.000 1.075 114 A CA -0.174 51.859 52.037 -0.007 0.000 0.777 114 A CB 0.119 18.945 19.000 -0.291 0.000 1.013 114 A HN 0.473 nan 8.150 nan 0.000 0.493 115 K N 1.000 121.437 120.400 0.062 0.000 2.237 115 K HA 0.271 4.579 4.320 -0.021 0.000 0.270 115 K C -0.150 176.589 176.600 0.232 0.000 1.015 115 K CA 0.003 56.361 56.287 0.118 0.000 0.949 115 K CB 0.585 33.124 32.500 0.065 0.000 0.976 115 K HN 0.686 nan 8.250 nan 0.000 0.472 116 T N 2.473 117.162 114.554 0.225 0.000 2.817 116 T HA 0.065 4.403 4.350 -0.021 0.000 0.295 116 T C -0.128 174.725 174.700 0.254 0.000 0.958 116 T CA 0.148 62.412 62.100 0.275 0.000 1.157 116 T CB 0.331 69.303 68.868 0.173 0.000 0.898 116 T HN 0.407 nan 8.240 nan 0.000 0.536 117 T N 6.771 121.524 114.554 0.332 0.000 2.812 117 T HA 0.457 4.795 4.350 -0.021 0.000 0.282 117 T C -2.525 172.306 174.700 0.219 0.000 0.990 117 T CA -1.451 60.790 62.100 0.235 0.000 0.960 117 T CB 1.692 70.677 68.868 0.195 0.000 0.948 117 T HN 0.238 nan 8.240 nan 0.000 0.438 118 P HA 0.341 nan 4.420 nan 0.000 0.275 118 P C -2.636 174.670 177.300 0.010 0.000 1.228 118 P CA -1.580 61.572 63.100 0.087 0.000 0.786 118 P CB -0.222 31.525 31.700 0.078 0.000 0.927 119 P HA 0.207 nan 4.420 nan 0.000 0.278 119 P C -0.676 176.578 177.300 -0.077 0.000 1.238 119 P CA -0.135 62.941 63.100 -0.040 0.000 0.794 119 P CB 0.577 32.164 31.700 -0.188 0.000 0.955 120 S N 1.036 116.684 115.700 -0.087 0.000 2.420 120 S HA 0.323 4.780 4.470 -0.021 0.000 0.313 120 S C -0.133 174.140 174.600 -0.546 0.000 1.079 120 S CA -0.555 57.467 58.200 -0.297 0.000 1.104 120 S CB 0.150 63.230 63.200 -0.199 0.000 0.969 120 S HN 0.122 nan 8.310 nan 0.000 0.471 121 V N 5.302 124.887 119.914 -0.549 0.000 2.383 121 V HA 0.399 4.507 4.120 -0.021 0.000 0.275 121 V C -1.055 174.720 176.094 -0.532 0.000 1.036 121 V CA -0.511 61.536 62.300 -0.421 0.000 0.889 121 V CB 0.055 31.739 31.823 -0.232 0.000 0.985 121 V HN 0.737 nan 8.190 nan 0.000 0.459 122 Y N 5.391 125.705 120.300 0.023 0.000 2.409 122 Y HA 0.568 5.105 4.550 -0.021 0.000 0.343 122 Y C -2.345 173.582 175.900 0.045 0.000 0.973 122 Y CA -3.225 54.895 58.100 0.034 0.000 1.064 122 Y CB 1.637 40.119 38.460 0.038 0.000 1.207 122 Y HN 0.453 nan 8.280 nan 0.000 0.452 123 P HA 0.264 nan 4.420 nan 0.000 0.274 123 P C -0.888 176.504 177.300 0.152 0.000 1.231 123 P CA -0.211 62.985 63.100 0.160 0.000 0.790 123 P CB 0.815 32.604 31.700 0.148 0.000 0.951 124 L N 1.529 122.831 121.223 0.131 0.000 2.417 124 L HA 0.600 4.928 4.340 -0.021 0.000 0.259 124 L C 0.121 177.002 176.870 0.019 0.000 1.023 124 L CA -0.638 54.254 54.840 0.086 0.000 0.901 124 L CB 1.017 43.133 42.059 0.096 0.000 1.227 124 L HN 0.356 nan 8.230 nan 0.000 0.454 125 A N 3.733 126.576 122.820 0.039 0.000 2.306 125 A HA 0.910 5.218 4.320 -0.021 0.000 0.330 125 A C -2.452 175.165 177.584 0.055 0.000 1.146 125 A CA -1.520 50.529 52.037 0.020 0.000 0.827 125 A CB 0.541 19.655 19.000 0.190 0.000 1.178 125 A HN 0.350 nan 8.150 nan 0.000 0.490 126 P HA 0.235 nan 4.420 nan 0.000 0.268 126 P C 0.574 177.938 177.300 0.106 0.000 1.208 126 P CA 0.314 63.466 63.100 0.087 0.000 0.777 126 P CB 0.372 32.151 31.700 0.132 0.000 0.875 127 G N 0.786 109.629 108.800 0.072 0.000 2.474 127 G HA2 0.081 4.028 3.960 -0.021 0.000 0.233 127 G HA3 0.081 4.028 3.960 -0.021 0.000 0.233 127 G C 1.146 176.090 174.900 0.074 0.000 1.278 127 G CA 0.095 45.233 45.100 0.062 0.000 0.861 127 G HN 0.547 nan 8.290 nan 0.000 0.567 128 S N 0.665 116.403 115.700 0.064 0.000 2.537 128 S HA 0.081 4.538 4.470 -0.021 0.000 0.240 128 S C 1.714 176.340 174.600 0.043 0.000 0.981 128 S CA 1.020 59.255 58.200 0.057 0.000 0.948 128 S CB 0.167 63.394 63.200 0.045 0.000 0.759 128 S HN 1.158 nan 8.310 nan 0.000 0.531 129 A N 0.103 122.947 122.820 0.040 0.000 2.469 129 A HA 0.801 5.108 4.320 -0.021 0.000 0.245 129 A C 0.925 178.529 177.584 0.033 0.000 1.221 129 A CA 0.093 52.148 52.037 0.031 0.000 0.946 129 A CB -0.165 18.849 19.000 0.023 0.000 1.049 129 A HN 0.673 nan 8.150 nan 0.000 0.529 130 A N 0.071 122.917 122.820 0.044 0.000 2.386 130 A HA 0.484 4.791 4.320 -0.021 0.000 0.246 130 A C 0.438 178.049 177.584 0.046 0.000 1.089 130 A CA -0.093 51.971 52.037 0.045 0.000 0.790 130 A CB 0.118 19.152 19.000 0.055 0.000 1.042 130 A HN 0.583 nan 8.150 nan 0.000 0.497 131 Q N -0.716 119.108 119.800 0.040 0.000 2.308 131 Q HA 0.519 4.847 4.340 -0.021 0.000 0.207 131 Q C -0.178 175.852 176.000 0.050 0.000 1.035 131 Q CA 0.097 55.922 55.803 0.037 0.000 1.008 131 Q CB 0.847 29.602 28.738 0.028 0.000 1.168 131 Q HN 0.854 nan 8.270 nan 0.000 0.565 132 T N -1.194 113.387 114.554 0.045 0.000 2.916 132 T HA 0.604 4.941 4.350 -0.021 0.000 0.298 132 T C -0.650 174.074 174.700 0.041 0.000 1.031 132 T CA -0.877 61.256 62.100 0.055 0.000 0.993 132 T CB 1.433 70.336 68.868 0.059 0.000 1.045 132 T HN 0.445 nan 8.240 nan 0.000 0.454 133 N N 0.175 118.901 118.700 0.043 0.000 3.387 133 N HA 0.459 5.186 4.740 -0.021 0.000 0.322 133 N C 1.651 177.181 175.510 0.033 0.000 1.588 133 N CA -0.063 53.006 53.050 0.032 0.000 0.778 133 N CB 1.558 40.060 38.487 0.024 0.000 1.883 133 N HN 0.741 nan 8.380 nan 0.000 0.628 134 S N -0.105 115.610 115.700 0.025 0.000 2.390 134 S HA -0.159 4.298 4.470 -0.021 0.000 0.234 134 S C 0.784 175.400 174.600 0.026 0.000 1.063 134 S CA 1.270 59.483 58.200 0.023 0.000 1.108 134 S CB -0.218 62.992 63.200 0.016 0.000 0.975 134 S HN 0.490 nan 8.310 nan 0.000 0.442 135 M N 1.065 120.679 119.600 0.023 0.000 2.528 135 M HA 0.676 5.143 4.480 -0.021 0.000 0.321 135 M C -0.854 175.461 176.300 0.024 0.000 1.153 135 M CA -0.861 54.450 55.300 0.019 0.000 0.951 135 M CB 1.687 34.289 32.600 0.004 0.000 1.705 135 M HN 0.169 nan 8.290 nan 0.000 0.451 136 V N 2.298 122.224 119.914 0.020 0.000 2.531 136 V HA 0.602 4.710 4.120 -0.021 0.000 0.301 136 V C -0.746 175.300 176.094 -0.079 0.000 1.034 136 V CA -0.134 62.174 62.300 0.013 0.000 0.865 136 V CB 2.140 34.029 31.823 0.111 0.000 0.995 136 V HN 0.943 nan 8.190 nan 0.000 0.424 137 T N 8.565 123.061 114.554 -0.096 0.000 2.767 137 T HA 0.608 4.946 4.350 -0.021 0.000 0.288 137 T C -0.210 174.352 174.700 -0.229 0.000 0.963 137 T CA -0.101 61.910 62.100 -0.149 0.000 1.019 137 T CB 0.737 69.561 68.868 -0.073 0.000 0.923 137 T HN 0.552 nan 8.240 nan 0.000 0.468 138 L N 1.888 122.900 121.223 -0.352 0.000 2.304 138 L HA 0.944 5.272 4.340 -0.021 0.000 0.268 138 L C 0.770 177.506 176.870 -0.224 0.000 1.010 138 L CA -0.994 53.614 54.840 -0.386 0.000 0.813 138 L CB 1.711 43.401 42.059 -0.614 0.000 1.315 138 L HN 0.760 nan 8.230 nan 0.000 0.445 139 G N -1.053 107.740 108.800 -0.011 0.000 2.708 139 G HA2 0.558 4.506 3.960 -0.021 0.000 0.289 139 G HA3 0.558 4.506 3.960 -0.021 0.000 0.289 139 G C -2.259 172.882 174.900 0.403 0.000 1.416 139 G CA -0.335 44.899 45.100 0.223 0.000 0.829 139 G HN 0.603 nan 8.290 nan 0.000 0.480 140 c N 0.457 119.288 118.600 0.385 0.000 2.607 140 c HA 0.621 5.178 4.570 -0.021 0.000 0.350 140 c C -1.040 173.155 174.090 0.175 0.000 1.101 140 c CA -0.704 55.759 56.329 0.223 0.000 1.282 140 c CB 0.341 42.871 42.510 0.034 0.000 1.825 140 c HN 0.778 nan 8.230 nan 0.000 0.460 141 L N 7.008 128.329 121.223 0.164 0.000 2.262 141 L HA 0.648 4.976 4.340 -0.021 0.000 0.288 141 L C -0.488 176.471 176.870 0.148 0.000 1.035 141 L CA 0.191 55.141 54.840 0.182 0.000 0.820 141 L CB 1.303 43.500 42.059 0.229 0.000 1.204 141 L HN 0.493 nan 8.230 nan 0.000 0.424 142 V N 6.081 126.078 119.914 0.138 0.000 2.259 142 V HA 0.381 4.489 4.120 -0.021 0.000 0.267 142 V C 0.155 176.395 176.094 0.243 0.000 1.051 142 V CA -0.613 61.757 62.300 0.117 0.000 0.830 142 V CB 0.506 32.368 31.823 0.066 0.000 1.080 142 V HN 0.724 nan 8.190 nan 0.000 0.467 143 K N 3.209 123.732 120.400 0.205 0.000 2.221 143 K HA 0.636 4.943 4.320 -0.021 0.000 0.258 143 K C 0.619 177.328 176.600 0.181 0.000 0.944 143 K CA 0.146 56.559 56.287 0.210 0.000 0.823 143 K CB 1.595 34.238 32.500 0.239 0.000 1.113 143 K HN 0.851 nan 8.250 nan 0.000 0.431 144 G N 3.708 112.569 108.800 0.102 0.000 2.368 144 G HA2 -0.257 3.690 3.960 -0.021 0.000 0.290 144 G HA3 -0.257 3.690 3.960 -0.021 0.000 0.290 144 G C -0.901 174.060 174.900 0.103 0.000 1.098 144 G CA 0.727 45.861 45.100 0.057 0.000 1.073 144 G HN 0.671 nan 8.290 nan 0.000 0.511 145 Y N -1.896 118.442 120.300 0.063 0.000 2.630 145 Y HA 0.907 5.444 4.550 -0.021 0.000 0.337 145 Y C -0.568 175.484 175.900 0.253 0.000 1.051 145 Y CA -3.184 54.913 58.100 -0.005 0.000 1.121 145 Y CB 1.581 39.846 38.460 -0.325 0.000 1.299 145 Y HN 0.579 nan 8.280 nan 0.000 0.498 146 F N 1.823 121.923 119.950 0.250 0.000 2.669 146 F HA 0.590 5.105 4.527 -0.021 0.000 0.315 146 F C -3.086 172.962 175.800 0.413 0.000 1.109 146 F CA -1.843 56.351 58.000 0.323 0.000 1.028 146 F CB 2.016 41.134 39.000 0.197 0.000 1.287 146 F HN 0.416 nan 8.300 nan 0.000 0.452 147 P HA 0.314 nan 4.420 nan 0.000 0.344 147 P C -0.883 176.360 177.300 -0.095 0.000 1.282 147 P CA -0.244 62.409 63.100 -0.745 0.000 0.769 147 P CB 0.797 31.933 31.700 -0.940 0.000 1.561 148 E N -0.174 119.814 120.200 -0.352 0.000 2.392 148 E HA 0.239 4.577 4.350 -0.021 0.000 0.256 148 E C -1.964 174.574 176.600 -0.104 0.000 1.145 148 E CA -0.950 55.335 56.400 -0.191 0.000 0.929 148 E CB -0.764 28.721 29.700 -0.358 0.000 0.998 148 E HN 0.341 nan 8.360 nan 0.000 0.442 149 P HA 0.372 nan 4.420 nan 0.000 0.307 149 P C -0.941 176.344 177.300 -0.024 0.000 1.307 149 P CA -0.712 62.365 63.100 -0.039 0.000 0.814 149 P CB 0.961 32.630 31.700 -0.052 0.000 1.311 150 V N -0.414 119.445 119.914 -0.092 0.000 2.638 150 V HA 0.401 4.508 4.120 -0.021 0.000 0.306 150 V C -0.494 175.527 176.094 -0.122 0.000 1.052 150 V CA -0.286 61.896 62.300 -0.198 0.000 0.885 150 V CB 2.134 33.637 31.823 -0.533 0.000 0.999 150 V HN 0.492 nan 8.190 nan 0.000 0.424 151 T N 4.388 118.872 114.554 -0.116 0.000 2.771 151 T HA 0.640 4.978 4.350 -0.021 0.000 0.281 151 T C -0.550 174.076 174.700 -0.124 0.000 0.982 151 T CA -0.352 61.692 62.100 -0.093 0.000 0.978 151 T CB 1.450 70.273 68.868 -0.075 0.000 0.930 151 T HN 0.356 nan 8.240 nan 0.000 0.447 152 V N 4.147 123.989 119.914 -0.119 0.000 2.531 152 V HA 0.693 4.800 4.120 -0.021 0.000 0.301 152 V C 0.340 176.313 176.094 -0.201 0.000 1.034 152 V CA -0.830 61.352 62.300 -0.196 0.000 0.865 152 V CB 1.775 33.489 31.823 -0.183 0.000 0.995 152 V HN 1.114 nan 8.190 nan 0.000 0.424 153 T N 0.231 114.611 114.554 -0.290 0.000 2.907 153 T HA 0.752 5.089 4.350 -0.021 0.000 0.290 153 T C -1.412 173.057 174.700 -0.384 0.000 1.066 153 T CA -0.752 61.229 62.100 -0.198 0.000 1.012 153 T CB 1.960 70.777 68.868 -0.085 0.000 1.184 153 T HN 0.437 nan 8.240 nan 0.000 0.522 154 W N 0.780 122.065 121.300 -0.024 0.000 2.600 154 W HA 0.562 5.209 4.660 -0.021 0.000 0.325 154 W C -0.087 176.425 176.519 -0.011 0.000 1.034 154 W CA -0.450 56.883 57.345 -0.020 0.000 1.226 154 W CB 0.922 30.364 29.460 -0.029 0.000 1.379 154 W HN 0.799 nan 8.180 nan 0.000 0.466 155 N N 2.053 120.870 118.700 0.196 0.000 2.714 155 N HA -0.238 4.490 4.740 -0.021 0.000 0.253 155 N C 0.316 175.869 175.510 0.071 0.000 1.024 155 N CA 1.594 54.718 53.050 0.124 0.000 0.726 155 N CB -1.583 36.986 38.487 0.137 0.000 0.908 155 N HN 0.554 nan 8.380 nan 0.000 0.542 156 S N -2.964 112.754 115.700 0.031 0.000 3.358 156 S HA -0.194 4.264 4.470 -0.021 0.000 0.309 156 S C 1.353 175.965 174.600 0.020 0.000 1.247 156 S CA 1.970 60.176 58.200 0.010 0.000 0.961 156 S CB -1.468 61.740 63.200 0.012 0.000 1.074 156 S HN 1.705 nan 8.310 nan 0.000 0.625 157 G N -0.542 108.283 108.800 0.042 0.000 2.179 157 G HA2 -0.286 3.662 3.960 -0.021 0.000 0.220 157 G HA3 -0.286 3.662 3.960 -0.021 0.000 0.220 157 G C 0.835 175.767 174.900 0.052 0.000 0.990 157 G CA 0.790 45.917 45.100 0.045 0.000 0.646 157 G HN 1.539 nan 8.290 nan 0.000 0.517 158 S N -0.540 115.195 115.700 0.058 0.000 2.453 158 S HA 0.314 4.771 4.470 -0.021 0.000 0.231 158 S C 1.097 175.730 174.600 0.054 0.000 1.005 158 S CA 0.467 58.697 58.200 0.049 0.000 0.949 158 S CB 0.094 63.322 63.200 0.047 0.000 0.774 158 S HN 0.501 nan 8.310 nan 0.000 0.510 159 L N 2.938 124.212 121.223 0.086 0.000 2.270 159 L HA 0.348 4.676 4.340 -0.021 0.000 0.286 159 L C 1.032 177.944 176.870 0.070 0.000 1.059 159 L CA -0.309 54.574 54.840 0.071 0.000 0.839 159 L CB 1.238 43.358 42.059 0.102 0.000 1.221 159 L HN 0.423 nan 8.230 nan 0.000 0.431 160 S N -0.530 115.181 115.700 0.018 0.000 2.641 160 S HA 0.077 4.534 4.470 -0.021 0.000 0.239 160 S C 0.795 175.366 174.600 -0.049 0.000 1.081 160 S CA -0.033 58.169 58.200 0.004 0.000 0.904 160 S CB 0.243 63.444 63.200 0.002 0.000 0.803 160 S HN 0.534 nan 8.310 nan 0.000 0.510 161 S N 0.884 116.547 115.700 -0.061 0.000 2.580 161 S HA 0.578 5.036 4.470 -0.021 0.000 0.274 161 S C 1.152 175.668 174.600 -0.139 0.000 1.329 161 S CA 0.079 58.224 58.200 -0.093 0.000 1.036 161 S CB 0.409 63.572 63.200 -0.062 0.000 0.919 161 S HN 1.713 nan 8.310 nan 0.000 0.515 162 G N 0.266 108.958 108.800 -0.180 0.000 2.176 162 G HA2 -0.183 3.764 3.960 -0.021 0.000 0.252 162 G HA3 -0.183 3.764 3.960 -0.021 0.000 0.252 162 G C -0.170 174.549 174.900 -0.301 0.000 1.024 162 G CA 0.074 45.053 45.100 -0.201 0.000 0.755 162 G HN 1.175 nan 8.290 nan 0.000 0.507 163 V N 0.732 120.413 119.914 -0.388 0.000 2.409 163 V HA 0.606 4.714 4.120 -0.021 0.000 0.291 163 V C -0.211 175.596 176.094 -0.478 0.000 1.020 163 V CA -0.864 61.240 62.300 -0.327 0.000 0.848 163 V CB 1.585 33.339 31.823 -0.116 0.000 0.990 163 V HN 0.424 nan 8.190 nan 0.000 0.430 164 H N 1.498 120.486 119.070 -0.136 0.000 2.589 164 H HA 0.582 5.125 4.556 -0.021 0.000 0.335 164 H C -0.260 174.845 175.328 -0.372 0.000 1.019 164 H CA -0.404 55.462 56.048 -0.303 0.000 1.213 164 H CB 1.658 31.137 29.762 -0.471 0.000 1.472 164 H HN 0.559 nan 8.280 nan 0.000 0.508 165 T N 4.534 118.968 114.554 -0.200 0.000 2.756 165 T HA 0.283 4.620 4.350 -0.021 0.000 0.290 165 T C -0.323 174.275 174.700 -0.170 0.000 0.985 165 T CA -0.683 61.354 62.100 -0.105 0.000 0.955 165 T CB -0.020 68.861 68.868 0.022 0.000 0.930 165 T HN 0.245 nan 8.240 nan 0.000 0.451 166 F N 3.679 123.707 119.950 0.128 0.000 2.399 166 F HA 0.386 4.901 4.527 -0.021 0.000 0.342 166 F C -1.746 174.116 175.800 0.103 0.000 1.106 166 F CA -2.622 55.441 58.000 0.105 0.000 1.196 166 F CB -0.109 38.947 39.000 0.094 0.000 1.163 166 F HN 0.317 nan 8.300 nan 0.000 0.547 167 P HA 0.088 nan 4.420 nan 0.000 0.266 167 P C -0.706 176.724 177.300 0.218 0.000 1.195 167 P CA -0.172 63.041 63.100 0.190 0.000 0.768 167 P CB 0.435 32.229 31.700 0.156 0.000 0.838 168 A N 2.788 125.738 122.820 0.216 0.000 2.386 168 A HA 0.404 4.711 4.320 -0.021 0.000 0.248 168 A C -0.234 177.514 177.584 0.273 0.000 1.082 168 A CA -0.117 52.082 52.037 0.270 0.000 0.789 168 A CB 0.131 19.319 19.000 0.313 0.000 1.025 168 A HN 0.375 nan 8.150 nan 0.000 0.490 169 V N 2.336 122.376 119.914 0.211 0.000 2.555 169 V HA 0.286 4.394 4.120 -0.021 0.000 0.302 169 V C -0.397 175.683 176.094 -0.023 0.000 1.038 169 V CA -0.602 61.762 62.300 0.108 0.000 0.887 169 V CB 1.553 33.408 31.823 0.053 0.000 0.991 169 V HN 0.777 nan 8.190 nan 0.000 0.434 170 L N 4.431 125.558 121.223 -0.160 0.000 2.385 170 L HA 0.319 4.647 4.340 -0.021 0.000 0.285 170 L C 0.386 177.117 176.870 -0.232 0.000 1.125 170 L CA 0.663 55.255 54.840 -0.413 0.000 0.890 170 L CB 0.350 42.133 42.059 -0.460 0.000 1.251 170 L HN 0.810 nan 8.230 nan 0.000 0.445 171 Q N 3.513 123.193 119.800 -0.200 0.000 2.503 171 Q HA 0.209 4.536 4.340 -0.021 0.000 0.227 171 Q C 0.168 176.087 176.000 -0.134 0.000 1.109 171 Q CA -0.071 55.656 55.803 -0.126 0.000 0.922 171 Q CB 0.336 29.026 28.738 -0.079 0.000 1.249 171 Q HN 0.747 nan 8.270 nan 0.000 0.530 172 S N 4.627 120.248 115.700 -0.131 0.000 3.625 172 S HA -0.150 4.308 4.470 -0.021 0.000 0.426 172 S C -0.220 174.281 174.600 -0.165 0.000 0.884 172 S CA 0.831 58.956 58.200 -0.124 0.000 1.322 172 S CB -1.234 61.912 63.200 -0.089 0.000 0.905 172 S HN 1.061 nan 8.310 nan 0.000 0.586 173 D N -1.252 119.018 120.400 -0.216 0.000 2.978 173 D HA -0.208 4.419 4.640 -0.021 0.000 0.205 173 D C 0.014 176.111 176.300 -0.339 0.000 1.093 173 D CA 1.856 55.677 54.000 -0.299 0.000 1.006 173 D CB -1.144 39.492 40.800 -0.274 0.000 1.116 173 D HN 0.711 nan 8.370 nan 0.000 0.419 174 L N 0.074 121.146 121.223 -0.252 0.000 2.386 174 L HA 0.422 4.750 4.340 -0.021 0.000 0.271 174 L C -0.260 176.453 176.870 -0.262 0.000 0.993 174 L CA -1.047 53.692 54.840 -0.168 0.000 0.819 174 L CB 1.471 43.472 42.059 -0.096 0.000 1.294 174 L HN -0.210 nan 8.230 nan 0.000 0.414 175 Y N 0.968 121.096 120.300 -0.287 0.000 2.319 175 Y HA 0.315 4.852 4.550 -0.021 0.000 0.328 175 Y C 0.559 176.137 175.900 -0.537 0.000 1.133 175 Y CA 0.146 57.953 58.100 -0.488 0.000 1.265 175 Y CB 1.469 39.449 38.460 -0.801 0.000 1.218 175 Y HN 0.394 nan 8.280 nan 0.000 0.508 176 T N 5.494 120.012 114.554 -0.060 0.000 2.848 176 T HA 0.636 4.973 4.350 -0.021 0.000 0.285 176 T C -1.238 173.570 174.700 0.180 0.000 0.995 176 T CA -0.699 61.442 62.100 0.069 0.000 0.970 176 T CB 1.072 69.971 68.868 0.052 0.000 0.976 176 T HN 0.564 nan 8.240 nan 0.000 0.441 177 L N 2.228 123.614 121.223 0.271 0.000 2.409 177 L HA 0.901 5.229 4.340 -0.021 0.000 0.255 177 L C -1.195 175.817 176.870 0.235 0.000 1.027 177 L CA -0.509 54.495 54.840 0.274 0.000 0.834 177 L CB 2.173 44.438 42.059 0.343 0.000 1.426 177 L HN 0.796 nan 8.230 nan 0.000 0.411 178 S N 0.864 116.727 115.700 0.271 0.000 2.541 178 S HA 0.736 5.193 4.470 -0.021 0.000 0.271 178 S C -1.123 173.752 174.600 0.459 0.000 1.133 178 S CA -0.627 57.747 58.200 0.290 0.000 0.876 178 S CB 1.701 65.017 63.200 0.193 0.000 1.105 178 S HN 0.756 nan 8.310 nan 0.000 0.470 179 S N 1.092 117.038 115.700 0.409 0.000 2.538 179 S HA 0.809 5.266 4.470 -0.021 0.000 0.288 179 S C -0.684 174.259 174.600 0.571 0.000 1.108 179 S CA -0.331 58.151 58.200 0.469 0.000 0.971 179 S CB 1.250 64.678 63.200 0.381 0.000 1.041 179 S HN 1.490 nan 8.310 nan 0.000 0.483 180 S N 2.795 118.750 115.700 0.425 0.000 2.536 180 S HA 0.830 5.288 4.470 -0.021 0.000 0.298 180 S C -0.923 173.585 174.600 -0.153 0.000 1.083 180 S CA -0.719 57.594 58.200 0.188 0.000 0.995 180 S CB 1.534 64.889 63.200 0.258 0.000 1.058 180 S HN 1.049 nan 8.310 nan 0.000 0.488 181 V N 2.077 121.655 119.914 -0.559 0.000 2.638 181 V HA 0.718 4.826 4.120 -0.021 0.000 0.306 181 V C -1.016 174.801 176.094 -0.461 0.000 1.052 181 V CA -0.127 61.734 62.300 -0.732 0.000 0.885 181 V CB 2.177 33.083 31.823 -1.528 0.000 0.999 181 V HN 1.121 nan 8.190 nan 0.000 0.424 182 T N 6.531 120.914 114.554 -0.286 0.000 2.770 182 T HA 0.676 5.014 4.350 -0.021 0.000 0.283 182 T C -0.464 174.145 174.700 -0.152 0.000 0.988 182 T CA -0.288 61.705 62.100 -0.179 0.000 0.957 182 T CB 1.194 70.013 68.868 -0.080 0.000 0.930 182 T HN 1.093 nan 8.240 nan 0.000 0.443 183 V N 1.661 121.500 119.914 -0.125 0.000 3.040 183 V HA 0.798 4.906 4.120 -0.021 0.000 0.312 183 V C -3.066 173.024 176.094 -0.006 0.000 1.115 183 V CA -3.462 58.799 62.300 -0.064 0.000 0.998 183 V CB 1.678 33.467 31.823 -0.057 0.000 1.042 183 V HN 0.438 nan 8.190 nan 0.000 0.433 184 P HA 0.152 nan 4.420 nan 0.000 0.267 184 P C 0.966 178.309 177.300 0.071 0.000 1.200 184 P CA 0.446 63.567 63.100 0.034 0.000 0.772 184 P CB 0.701 32.418 31.700 0.028 0.000 0.855 185 S N 0.239 115.983 115.700 0.074 0.000 2.500 185 S HA -0.128 4.330 4.470 -0.021 0.000 0.239 185 S C 1.459 176.108 174.600 0.082 0.000 0.989 185 S CA 1.186 59.448 58.200 0.104 0.000 0.951 185 S CB -1.125 62.123 63.200 0.080 0.000 0.759 185 S HN 0.513 nan 8.310 nan 0.000 0.523 186 S N -0.112 115.624 115.700 0.059 0.000 2.593 186 S HA 0.112 4.570 4.470 -0.021 0.000 0.217 186 S C 1.313 175.944 174.600 0.052 0.000 0.966 186 S CA 0.357 58.581 58.200 0.040 0.000 0.914 186 S CB -0.432 62.784 63.200 0.026 0.000 0.776 186 S HN 0.477 nan 8.310 nan 0.000 0.523 187 T N 0.134 114.741 114.554 0.088 0.000 3.033 187 T HA 0.208 4.546 4.350 -0.021 0.000 0.248 187 T C -0.347 174.467 174.700 0.191 0.000 1.040 187 T CA 0.225 62.392 62.100 0.111 0.000 1.133 187 T CB -0.003 68.924 68.868 0.100 0.000 0.895 187 T HN 0.650 nan 8.240 nan 0.000 0.465 188 W N 1.900 123.198 121.300 -0.002 0.000 2.915 188 W HA 0.459 5.106 4.660 -0.020 0.000 0.337 188 W C -2.720 173.802 176.519 0.006 0.000 1.102 188 W CA -2.293 55.054 57.345 0.005 0.000 1.224 188 W CB 1.756 31.216 29.460 -0.000 0.000 1.416 188 W HN -0.174 nan 8.180 nan 0.000 0.503 189 P HA 0.030 nan 4.420 nan 0.000 0.253 189 P C 1.105 178.154 177.300 -0.417 0.000 1.260 189 P CA 0.701 63.080 63.100 -1.200 0.000 0.800 189 P CB 0.539 31.473 31.700 -1.277 0.000 1.162 190 S N -0.351 115.232 115.700 -0.194 0.000 2.369 190 S HA -0.137 4.321 4.470 -0.021 0.000 0.225 190 S C 0.983 175.563 174.600 -0.033 0.000 1.043 190 S CA 1.419 59.568 58.200 -0.086 0.000 1.074 190 S CB -0.448 62.733 63.200 -0.032 0.000 0.962 190 S HN 0.268 nan 8.310 nan 0.000 0.433 191 E N 1.480 121.699 120.200 0.033 0.000 2.202 191 E HA 0.310 4.648 4.350 -0.021 0.000 0.272 191 E C -0.157 176.540 176.600 0.161 0.000 0.951 191 E CA -0.304 56.144 56.400 0.079 0.000 0.813 191 E CB 1.367 31.118 29.700 0.086 0.000 1.151 191 E HN 0.407 nan 8.360 nan 0.000 0.398 192 T N -1.428 113.214 114.554 0.146 0.000 2.916 192 T HA 0.290 4.628 4.350 -0.021 0.000 0.303 192 T C 0.225 175.071 174.700 0.243 0.000 1.025 192 T CA -0.618 61.605 62.100 0.204 0.000 1.142 192 T CB 0.350 69.300 68.868 0.138 0.000 0.947 192 T HN 0.088 nan 8.240 nan 0.000 0.544 193 V N 4.018 124.120 119.914 0.314 0.000 2.407 193 V HA 0.496 4.604 4.120 -0.021 0.000 0.291 193 V C 0.133 176.394 176.094 0.279 0.000 1.018 193 V CA -0.676 61.779 62.300 0.259 0.000 0.842 193 V CB 1.771 33.680 31.823 0.143 0.000 0.996 193 V HN 1.160 nan 8.190 nan 0.000 0.426 194 T N 3.947 118.658 114.554 0.261 0.000 2.824 194 T HA 0.379 4.716 4.350 -0.021 0.000 0.282 194 T C -0.166 174.555 174.700 0.036 0.000 0.993 194 T CA -0.411 61.780 62.100 0.152 0.000 0.967 194 T CB 1.140 70.054 68.868 0.077 0.000 0.960 194 T HN 0.924 nan 8.240 nan 0.000 0.441 195 c N 2.956 121.398 118.600 -0.263 0.000 2.388 195 c HA 0.688 5.246 4.570 -0.021 0.000 0.362 195 c C 0.069 173.895 174.090 -0.441 0.000 1.266 195 c CA -1.155 54.693 56.329 -0.802 0.000 2.028 195 c CB -0.987 40.662 42.510 -1.434 0.000 2.440 195 c HN 0.894 nan 8.230 nan 0.000 0.547 196 N N 1.868 120.319 118.700 -0.415 0.000 2.621 196 N HA 0.487 5.214 4.740 -0.021 0.000 0.237 196 N C -0.996 174.369 175.510 -0.242 0.000 0.997 196 N CA -0.419 52.483 53.050 -0.246 0.000 0.918 196 N CB 1.542 39.930 38.487 -0.164 0.000 1.122 196 N HN 0.633 nan 8.380 nan 0.000 0.510 197 V N 1.452 121.237 119.914 -0.215 0.000 2.383 197 V HA 0.687 4.795 4.120 -0.021 0.000 0.275 197 V C 0.163 176.171 176.094 -0.144 0.000 1.036 197 V CA -0.683 61.500 62.300 -0.195 0.000 0.889 197 V CB 0.816 32.518 31.823 -0.202 0.000 0.985 197 V HN 0.691 nan 8.190 nan 0.000 0.459 198 A N 3.847 126.590 122.820 -0.129 0.000 2.331 198 A HA 0.631 4.938 4.320 -0.021 0.000 0.320 198 A C -0.537 177.010 177.584 -0.061 0.000 1.138 198 A CA -0.528 51.457 52.037 -0.087 0.000 0.790 198 A CB 0.724 19.676 19.000 -0.080 0.000 1.206 198 A HN 0.961 nan 8.150 nan 0.000 0.470 199 H N 4.627 123.600 119.070 -0.162 0.000 2.786 199 H HA 0.279 4.822 4.556 -0.021 0.000 0.284 199 H C -2.214 173.050 175.328 -0.107 0.000 1.104 199 H CA -1.981 53.963 56.048 -0.173 0.000 1.339 199 H CB 1.568 31.218 29.762 -0.187 0.000 1.427 199 H HN 0.374 nan 8.280 nan 0.000 0.497 200 P HA -0.192 nan 4.420 nan 0.000 0.216 200 P C 1.350 178.455 177.300 -0.326 0.000 1.154 200 P CA 1.967 64.919 63.100 -0.247 0.000 0.865 200 P CB 0.213 31.802 31.700 -0.186 0.000 0.789 201 A N -0.236 122.247 122.820 -0.562 0.000 1.933 201 A HA -0.149 4.159 4.320 -0.021 0.000 0.218 201 A C 2.147 179.567 177.584 -0.273 0.000 1.175 201 A CA 2.190 53.984 52.037 -0.406 0.000 0.628 201 A CB -1.328 17.427 19.000 -0.407 0.000 0.814 201 A HN 0.363 nan 8.150 nan 0.000 0.444 202 S N -2.054 113.453 115.700 -0.321 0.000 2.557 202 S HA 0.266 4.723 4.470 -0.021 0.000 0.223 202 S C 0.707 175.283 174.600 -0.041 0.000 0.969 202 S CA 0.856 59.032 58.200 -0.040 0.000 0.927 202 S CB -0.248 63.064 63.200 0.187 0.000 0.806 202 S HN 1.134 nan 8.310 nan 0.000 0.489 203 S N 0.889 116.528 115.700 -0.101 0.000 3.521 203 S HA -0.157 4.301 4.470 -0.021 0.000 0.362 203 S C 0.038 174.617 174.600 -0.034 0.000 1.044 203 S CA 0.960 59.120 58.200 -0.067 0.000 1.091 203 S CB -2.068 61.103 63.200 -0.049 0.000 0.908 203 S HN 0.782 nan 8.310 nan 0.000 0.473 204 T N 2.520 117.065 114.554 -0.015 0.000 2.837 204 T HA 0.506 4.843 4.350 -0.021 0.000 0.285 204 T C -0.186 174.501 174.700 -0.022 0.000 0.984 204 T CA -0.391 61.711 62.100 0.003 0.000 1.049 204 T CB 1.325 70.220 68.868 0.045 0.000 0.947 204 T HN 0.331 nan 8.240 nan 0.000 0.472 205 K N 2.300 122.680 120.400 -0.033 0.000 2.545 205 K HA 0.633 4.941 4.320 -0.021 0.000 0.252 205 K C -1.448 175.118 176.600 -0.056 0.000 0.948 205 K CA -0.714 55.543 56.287 -0.050 0.000 0.827 205 K CB 2.221 34.694 32.500 -0.045 0.000 1.128 205 K HN 0.274 nan 8.250 nan 0.000 0.429 206 V N 2.560 122.428 119.914 -0.078 0.000 2.588 206 V HA 0.273 4.380 4.120 -0.021 0.000 0.304 206 V C -1.054 174.982 176.094 -0.097 0.000 1.042 206 V CA -0.916 61.334 62.300 -0.083 0.000 0.877 206 V CB 1.980 33.743 31.823 -0.100 0.000 0.996 206 V HN 0.677 nan 8.190 nan 0.000 0.425 207 D N 3.718 124.074 120.400 -0.074 0.000 2.414 207 D HA 0.459 5.087 4.640 -0.021 0.000 0.232 207 D C -0.372 175.897 176.300 -0.053 0.000 1.070 207 D CA -0.495 53.462 54.000 -0.071 0.000 0.839 207 D CB 1.873 42.647 40.800 -0.043 0.000 1.079 207 D HN 0.259 nan 8.370 nan 0.000 0.521 208 K N 1.993 122.352 120.400 -0.068 0.000 2.425 208 K HA 0.229 4.536 4.320 -0.021 0.000 0.259 208 K C -0.368 176.243 176.600 0.019 0.000 0.978 208 K CA -0.833 55.439 56.287 -0.025 0.000 0.883 208 K CB 0.794 33.270 32.500 -0.041 0.000 1.110 208 K HN 0.241 nan 8.250 nan 0.000 0.436 209 K N 3.757 124.196 120.400 0.064 0.000 2.185 209 K HA 0.288 4.595 4.320 -0.021 0.000 0.271 209 K C -0.265 176.436 176.600 0.169 0.000 1.013 209 K CA -0.508 55.853 56.287 0.124 0.000 0.943 209 K CB 0.692 33.268 32.500 0.126 0.000 0.998 209 K HN 0.251 nan 8.250 nan 0.000 0.468 210 I N 3.949 124.658 120.570 0.231 0.000 2.308 210 I HA 0.107 4.265 4.170 -0.021 0.000 0.293 210 I C -0.377 176.005 176.117 0.442 0.000 1.078 210 I CA -0.612 60.839 61.300 0.252 0.000 1.292 210 I CB 0.519 38.568 38.000 0.082 0.000 1.423 210 I HN 0.442 nan 8.210 nan 0.000 0.493 211 V N 9.098 129.221 119.914 0.349 0.000 2.427 211 V HA 0.347 4.455 4.120 -0.021 0.000 0.286 211 V C -1.948 174.369 176.094 0.370 0.000 1.034 211 V CA -1.686 60.807 62.300 0.322 0.000 0.893 211 V CB 1.574 33.504 31.823 0.177 0.000 0.982 211 V HN 0.580 nan 8.190 nan 0.000 0.452 212 P HA 0.198 nan 4.420 nan 0.000 0.266 212 P C -0.045 177.339 177.300 0.140 0.000 1.195 212 P CA 0.015 63.233 63.100 0.197 0.000 0.768 212 P CB 0.513 32.127 31.700 -0.143 0.000 0.838 213 R N 0.000 120.590 120.500 0.150 0.000 2.786 213 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 213 R CA 0.000 56.159 56.100 0.099 0.000 0.921 213 R CB 0.000 30.359 30.300 0.098 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535