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 3eyu_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSFSGFSLS TSGMGVGWIR QPSGKGLEWL DATA SEQUENCE AHIWWDDDRS YNPSLKSQLT ISKDAARNQV FLRITSVDTA DTATYYcVRR DATA SEQUENCE AHTTVLGDWF AYWGQGTLVT VSAAKTTAPS VYPLAPVXGX XXXXSVTLGc DATA SEQUENCE LVKGYFPEPV TLTWNSGSLS SGVHTFPAVL XXDLYTLSSS VTVTSSTWPS DATA SEQUENCE QSITcNVAHP ASSTKVDKKI EPRGPT 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 0.000 176.019 176.000 0.032 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 2 V N 2.737 122.644 119.914 -0.012 0.000 2.488 2 V HA 0.807 4.941 4.120 0.023 0.000 0.277 2 V C 0.696 176.806 176.094 0.027 0.000 1.046 2 V CA 0.532 62.798 62.300 -0.057 0.000 0.986 2 V CB 0.706 32.216 31.823 -0.521 0.000 0.989 2 V HN 1.337 nan 8.190 nan 0.000 0.475 3 T N 3.085 117.701 114.554 0.103 0.000 2.916 3 T HA 0.826 5.190 4.350 0.023 0.000 0.305 3 T C -1.128 173.678 174.700 0.176 0.000 1.119 3 T CA -0.812 61.369 62.100 0.134 0.000 1.008 3 T CB 1.735 70.660 68.868 0.097 0.000 1.129 3 T HN 0.226 nan 8.240 nan 0.000 0.480 4 L N 1.447 122.779 121.223 0.181 0.000 2.381 4 L HA 0.710 5.064 4.340 0.023 0.000 0.268 4 L C -0.371 176.576 176.870 0.128 0.000 0.997 4 L CA -0.747 54.195 54.840 0.169 0.000 0.818 4 L CB 2.263 44.421 42.059 0.166 0.000 1.310 4 L HN 0.692 nan 8.230 nan 0.000 0.416 5 K N 1.895 122.351 120.400 0.094 0.000 2.507 5 K HA 0.568 4.902 4.320 0.023 0.000 0.252 5 K C -1.241 175.423 176.600 0.107 0.000 0.943 5 K CA -0.764 55.578 56.287 0.091 0.000 0.808 5 K CB 2.146 34.681 32.500 0.060 0.000 1.142 5 K HN 0.379 nan 8.250 nan 0.000 0.426 6 E N 1.025 121.314 120.200 0.148 0.000 2.231 6 E HA 0.358 4.722 4.350 0.023 0.000 0.277 6 E C -0.797 175.900 176.600 0.162 0.000 0.999 6 E CA -0.600 55.934 56.400 0.224 0.000 0.827 6 E CB 1.511 31.403 29.700 0.320 0.000 1.101 6 E HN 0.521 nan 8.360 nan 0.000 0.393 7 S N 0.304 116.101 115.700 0.161 0.000 2.538 7 S HA 0.905 5.389 4.470 0.023 0.000 0.288 7 S C -0.129 174.511 174.600 0.067 0.000 1.108 7 S CA -0.816 57.442 58.200 0.097 0.000 0.971 7 S CB 1.912 65.158 63.200 0.075 0.000 1.041 7 S HN 0.603 nan 8.310 nan 0.000 0.483 8 G N 0.740 109.558 108.800 0.031 0.000 2.788 8 G HA2 0.722 4.696 3.960 0.023 0.000 0.293 8 G HA3 0.722 4.696 3.960 0.023 0.000 0.293 8 G C -2.582 172.312 174.900 -0.011 0.000 1.392 8 G CA -1.309 43.779 45.100 -0.019 0.000 0.810 8 G HN 0.548 nan 8.290 nan 0.000 0.508 9 P HA 0.198 nan 4.420 nan 0.000 0.257 9 P C 1.376 178.678 177.300 0.003 0.000 1.241 9 P CA 1.173 64.265 63.100 -0.013 0.000 0.816 9 P CB 0.847 32.532 31.700 -0.024 0.000 1.150 10 G N 0.881 109.687 108.800 0.010 0.000 3.444 10 G HA2 -0.268 3.706 3.960 0.023 0.000 0.222 10 G HA3 -0.268 3.706 3.960 0.023 0.000 0.222 10 G C 0.070 174.999 174.900 0.050 0.000 1.358 10 G CA 0.295 45.412 45.100 0.029 0.000 0.880 10 G HN 0.387 nan 8.290 nan 0.000 0.555 11 I N 1.896 122.497 120.570 0.051 0.000 2.545 11 I HA 0.754 4.938 4.170 0.023 0.000 0.292 11 I C 0.082 176.240 176.117 0.068 0.000 1.040 11 I CA -1.070 60.286 61.300 0.093 0.000 1.068 11 I CB 1.956 40.033 38.000 0.129 0.000 1.251 11 I HN 0.638 nan 8.210 nan 0.000 0.424 12 L N 2.014 123.280 121.223 0.071 0.000 2.671 12 L HA 0.667 5.021 4.340 0.023 0.000 0.259 12 L C -1.595 175.293 176.870 0.030 0.000 1.021 12 L CA -1.057 53.803 54.840 0.035 0.000 0.871 12 L CB 2.216 44.273 42.059 -0.003 0.000 1.472 12 L HN 0.477 nan 8.230 nan 0.000 0.410 13 K N 0.538 120.941 120.400 0.005 0.000 2.132 13 K HA 0.623 4.957 4.320 0.023 0.000 0.241 13 K C -2.567 174.017 176.600 -0.027 0.000 1.000 13 K CA -1.740 54.537 56.287 -0.017 0.000 0.911 13 K CB 0.926 33.412 32.500 -0.024 0.000 1.093 13 K HN 0.400 nan 8.250 nan 0.000 0.460 14 P HA 0.022 nan 4.420 nan 0.000 0.269 14 P C 0.189 177.469 177.300 -0.034 0.000 1.215 14 P CA 0.953 64.031 63.100 -0.036 0.000 0.780 14 P CB 0.611 32.285 31.700 -0.044 0.000 0.898 15 S N -1.026 114.655 115.700 -0.033 0.000 1.718 15 S HA -0.279 4.205 4.470 0.023 0.000 0.238 15 S C 0.809 175.387 174.600 -0.036 0.000 0.893 15 S CA 1.141 59.322 58.200 -0.033 0.000 1.410 15 S CB -2.301 60.880 63.200 -0.031 0.000 1.761 15 S HN 0.590 nan 8.310 nan 0.000 0.531 16 Q N 0.977 120.756 119.800 -0.035 0.000 2.584 16 Q HA 0.438 4.792 4.340 0.023 0.000 0.235 16 Q C -0.208 175.761 176.000 -0.050 0.000 1.079 16 Q CA 0.693 56.472 55.803 -0.039 0.000 0.977 16 Q CB 0.263 28.981 28.738 -0.034 0.000 1.293 16 Q HN 0.537 nan 8.270 nan 0.000 0.553 17 T N 1.710 116.229 114.554 -0.059 0.000 2.749 17 T HA 0.323 4.687 4.350 0.023 0.000 0.287 17 T C -0.838 173.804 174.700 -0.096 0.000 0.970 17 T CA -0.589 61.465 62.100 -0.076 0.000 0.980 17 T CB 0.474 69.299 68.868 -0.073 0.000 0.924 17 T HN 0.243 nan 8.240 nan 0.000 0.456 18 L N 4.254 125.400 121.223 -0.128 0.000 2.278 18 L HA 0.451 4.805 4.340 0.023 0.000 0.287 18 L C -0.086 176.663 176.870 -0.201 0.000 1.072 18 L CA 0.319 55.051 54.840 -0.179 0.000 0.819 18 L CB 0.522 42.429 42.059 -0.254 0.000 1.176 18 L HN 0.476 nan 8.230 nan 0.000 0.435 19 S N 6.568 122.166 115.700 -0.170 0.000 2.422 19 S HA 0.619 5.103 4.470 0.023 0.000 0.308 19 S C -0.422 174.075 174.600 -0.173 0.000 1.097 19 S CA -0.463 57.644 58.200 -0.155 0.000 1.099 19 S CB 0.501 63.642 63.200 -0.099 0.000 0.976 19 S HN 0.526 nan 8.310 nan 0.000 0.471 20 L N 3.296 124.367 121.223 -0.253 0.000 2.341 20 L HA 0.521 4.875 4.340 0.023 0.000 0.278 20 L C 0.074 176.918 176.870 -0.044 0.000 1.005 20 L CA -0.592 54.082 54.840 -0.278 0.000 0.818 20 L CB 1.968 43.603 42.059 -0.707 0.000 1.259 20 L HN 0.488 nan 8.230 nan 0.000 0.418 21 T N 0.338 114.983 114.554 0.152 0.000 2.902 21 T HA 0.380 4.744 4.350 0.023 0.000 0.283 21 T C -0.637 174.321 174.700 0.430 0.000 1.009 21 T CA -0.484 61.789 62.100 0.288 0.000 1.051 21 T CB 1.880 70.874 68.868 0.210 0.000 0.999 21 T HN 0.612 nan 8.240 nan 0.000 0.474 22 c N 2.100 120.889 118.600 0.314 0.000 2.498 22 c HA 0.737 5.321 4.570 0.023 0.000 0.316 22 c C -0.495 173.575 174.090 -0.034 0.000 1.209 22 c CA -0.407 56.001 56.329 0.130 0.000 1.518 22 c CB 0.532 42.965 42.510 -0.127 0.000 2.147 22 c HN 0.878 nan 8.230 nan 0.000 0.483 23 S N 4.998 120.668 115.700 -0.050 0.000 2.733 23 S HA 0.601 5.085 4.470 0.023 0.000 0.307 23 S C -0.584 173.909 174.600 -0.177 0.000 1.127 23 S CA -0.439 57.629 58.200 -0.220 0.000 1.097 23 S CB 0.255 63.359 63.200 -0.160 0.000 1.003 23 S HN 0.662 nan 8.310 nan 0.000 0.477 24 F N 0.940 120.781 119.950 -0.181 0.000 2.410 24 F HA 0.930 5.471 4.527 0.023 0.000 0.324 24 F C 0.431 176.060 175.800 -0.285 0.000 1.093 24 F CA -0.942 56.925 58.000 -0.221 0.000 1.028 24 F CB 0.685 39.477 39.000 -0.347 0.000 1.309 24 F HN 0.469 nan 8.300 nan 0.000 0.499 25 S N -1.631 114.052 115.700 -0.029 0.000 2.565 25 S HA 0.602 5.086 4.470 0.023 0.000 0.274 25 S C -0.220 174.376 174.600 -0.006 0.000 1.144 25 S CA -0.365 57.777 58.200 -0.096 0.000 0.849 25 S CB 1.019 64.169 63.200 -0.083 0.000 1.103 25 S HN 2.296 nan 8.310 nan 0.000 0.455 26 G N 0.350 109.149 108.800 -0.000 0.000 2.218 26 G HA2 0.002 3.976 3.960 0.023 0.000 0.216 26 G HA3 0.002 3.976 3.960 0.023 0.000 0.216 26 G C -0.186 174.833 174.900 0.197 0.000 0.994 26 G CA 0.327 45.483 45.100 0.093 0.000 0.637 26 G HN 2.047 nan 8.290 nan 0.000 0.505 27 F N -0.421 119.533 119.950 0.005 0.000 2.711 27 F HA 0.860 5.401 4.527 0.023 0.000 0.313 27 F C -0.415 175.427 175.800 0.071 0.000 1.141 27 F CA -0.845 57.144 58.000 -0.018 0.000 0.941 27 F CB 1.332 40.267 39.000 -0.108 0.000 1.349 27 F HN 0.363 nan 8.300 nan 0.000 0.464 28 S N 1.265 117.016 115.700 0.084 0.000 2.501 28 S HA 0.465 4.948 4.470 0.023 0.000 0.301 28 S C 0.208 174.890 174.600 0.136 0.000 1.096 28 S CA -0.579 57.658 58.200 0.062 0.000 1.063 28 S CB 1.554 64.794 63.200 0.068 0.000 1.042 28 S HN 0.828 nan 8.310 nan 0.000 0.494 29 L N 4.667 125.964 121.223 0.123 0.000 2.217 29 L HA 0.105 4.459 4.340 0.023 0.000 0.211 29 L C 2.381 179.385 176.870 0.224 0.000 1.107 29 L CA 1.664 56.592 54.840 0.146 0.000 0.783 29 L CB -1.113 41.027 42.059 0.134 0.000 0.919 29 L HN 0.804 nan 8.230 nan 0.000 0.442 30 S N -1.057 114.755 115.700 0.187 0.000 2.402 30 S HA -0.145 4.339 4.470 0.023 0.000 0.233 30 S C 0.920 175.589 174.600 0.115 0.000 1.030 30 S CA 1.054 59.367 58.200 0.189 0.000 1.003 30 S CB -0.670 62.605 63.200 0.126 0.000 0.813 30 S HN 0.555 nan 8.310 nan 0.000 0.477 31 T N 3.025 117.588 114.554 0.016 0.000 2.866 31 T HA 0.039 4.403 4.350 0.023 0.000 0.293 31 T C 0.185 174.600 174.700 -0.475 0.000 1.005 31 T CA 0.051 62.058 62.100 -0.154 0.000 1.162 31 T CB 0.454 69.259 68.868 -0.105 0.000 0.968 31 T HN 0.251 nan 8.240 nan 0.000 0.530 32 S N 2.517 117.749 115.700 -0.781 0.000 2.525 32 S HA 0.400 4.884 4.470 0.023 0.000 0.285 32 S C 1.569 175.396 174.600 -1.288 0.000 1.283 32 S CA 0.521 57.703 58.200 -1.696 0.000 1.072 32 S CB -0.455 62.074 63.200 -1.118 0.000 0.867 32 S HN 1.188 nan 8.310 nan 0.000 0.492 33 G N 4.001 111.796 108.800 -1.675 0.000 2.258 33 G HA2 -0.254 3.720 3.960 0.023 0.000 0.233 33 G HA3 -0.254 3.720 3.960 0.023 0.000 0.233 33 G C 0.116 174.715 174.900 -0.501 0.000 1.006 33 G CA 0.244 44.773 45.100 -0.952 0.000 0.620 33 G HN 0.809 nan 8.290 nan 0.000 0.511 34 M N 1.810 121.245 119.600 -0.275 0.000 2.245 34 M HA 0.576 5.070 4.480 0.023 0.000 0.330 34 M C 0.679 177.240 176.300 0.434 0.000 1.098 34 M CA 0.517 55.845 55.300 0.046 0.000 1.172 34 M CB 0.910 33.530 32.600 0.034 0.000 1.467 34 M HN 1.068 nan 8.290 nan 0.000 0.454 35 G N 2.516 111.472 108.800 0.261 0.000 2.720 35 G HA2 0.666 4.639 3.960 0.023 0.000 0.295 35 G HA3 0.666 4.639 3.960 0.023 0.000 0.295 35 G C -2.209 172.529 174.900 -0.269 0.000 1.437 35 G CA -0.681 44.441 45.100 0.036 0.000 0.886 35 G HN 0.732 nan 8.290 nan 0.000 0.509 36 V N -0.098 119.384 119.914 -0.720 0.000 2.841 36 V HA 0.975 5.109 4.120 0.023 0.000 0.310 36 V C 0.529 176.158 176.094 -0.775 0.000 1.090 36 V CA 0.081 62.052 62.300 -0.548 0.000 0.930 36 V CB 1.895 33.472 31.823 -0.411 0.000 1.014 36 V HN 1.366 nan 8.190 nan 0.000 0.425 37 G N 1.303 109.858 108.800 -0.408 0.000 2.725 37 G HA2 0.704 4.678 3.960 0.023 0.000 0.288 37 G HA3 0.704 4.678 3.960 0.023 0.000 0.288 37 G C -2.495 172.120 174.900 -0.475 0.000 1.399 37 G CA -0.647 44.322 45.100 -0.218 0.000 0.859 37 G HN 0.538 nan 8.290 nan 0.000 0.479 38 W N -0.288 120.945 121.300 -0.111 0.000 2.656 38 W HA 0.752 5.425 4.660 0.023 0.000 0.327 38 W C -0.372 176.055 176.519 -0.153 0.000 1.041 38 W CA -0.574 56.714 57.345 -0.096 0.000 1.229 38 W CB 2.065 31.494 29.460 -0.052 0.000 1.397 38 W HN 0.231 nan 8.180 nan 0.000 0.479 39 I N 3.242 123.914 120.570 0.169 0.000 2.730 39 I HA 0.581 4.765 4.170 0.023 0.000 0.298 39 I C -0.183 176.108 176.117 0.290 0.000 1.089 39 I CA -1.350 60.037 61.300 0.145 0.000 1.041 39 I CB 2.255 40.250 38.000 -0.008 0.000 1.235 39 I HN 0.490 nan 8.210 nan 0.000 0.423 40 R N 3.538 124.146 120.500 0.179 0.000 2.888 40 R HA 0.725 5.079 4.340 0.023 0.000 0.264 40 R C -1.404 174.940 176.300 0.073 0.000 1.045 40 R CA -0.950 55.148 56.100 -0.003 0.000 0.962 40 R CB 1.857 31.878 30.300 -0.465 0.000 1.210 40 R HN 0.570 nan 8.270 nan 0.000 0.479 41 Q N 1.451 121.244 119.800 -0.011 0.000 2.374 41 Q HA 0.389 4.743 4.340 0.023 0.000 0.250 41 Q C -2.657 173.327 176.000 -0.028 0.000 0.918 41 Q CA -2.123 53.713 55.803 0.056 0.000 0.778 41 Q CB 2.558 31.416 28.738 0.199 0.000 1.328 41 Q HN 0.469 nan 8.270 nan 0.000 0.445 42 P HA -0.045 nan 4.420 nan 0.000 0.271 42 P C -0.568 176.747 177.300 0.025 0.000 1.233 42 P CA -0.075 63.019 63.100 -0.009 0.000 0.789 42 P CB 0.698 32.403 31.700 0.009 0.000 0.951 43 S N 1.395 117.118 115.700 0.039 0.000 2.596 43 S HA 0.232 4.716 4.470 0.023 0.000 0.298 43 S C 1.112 175.746 174.600 0.056 0.000 1.255 43 S CA 0.589 58.823 58.200 0.057 0.000 1.083 43 S CB -1.654 61.594 63.200 0.079 0.000 0.837 43 S HN 0.881 nan 8.310 nan 0.000 0.499 44 G N 3.830 112.664 108.800 0.056 0.000 2.412 44 G HA2 -0.258 3.716 3.960 0.023 0.000 0.297 44 G HA3 -0.258 3.716 3.960 0.023 0.000 0.297 44 G C -0.112 174.816 174.900 0.047 0.000 0.965 44 G CA 1.120 46.251 45.100 0.052 0.000 1.134 44 G HN 0.848 nan 8.290 nan 0.000 0.511 45 K N -1.315 119.114 120.400 0.049 0.000 2.318 45 K HA 0.709 5.042 4.320 0.023 0.000 0.265 45 K C 1.298 177.931 176.600 0.054 0.000 1.055 45 K CA -0.266 56.049 56.287 0.047 0.000 0.896 45 K CB 0.808 33.334 32.500 0.043 0.000 1.479 45 K HN 0.429 nan 8.250 nan 0.000 0.449 46 G N 0.300 109.134 108.800 0.057 0.000 2.527 46 G HA2 0.240 4.214 3.960 0.023 0.000 0.279 46 G HA3 0.240 4.214 3.960 0.023 0.000 0.279 46 G C -0.800 174.154 174.900 0.090 0.000 1.374 46 G CA -0.379 44.763 45.100 0.069 0.000 1.053 46 G HN 0.354 nan 8.290 nan 0.000 0.539 47 L N -0.132 121.158 121.223 0.112 0.000 2.305 47 L HA 0.431 4.784 4.340 0.023 0.000 0.284 47 L C 0.003 176.976 176.870 0.172 0.000 1.013 47 L CA -0.334 54.600 54.840 0.156 0.000 0.819 47 L CB 1.872 44.041 42.059 0.182 0.000 1.227 47 L HN 0.530 nan 8.230 nan 0.000 0.417 48 E N 2.304 122.605 120.200 0.169 0.000 2.158 48 E HA 0.167 4.531 4.350 0.023 0.000 0.271 48 E C -1.486 175.257 176.600 0.238 0.000 0.911 48 E CA -0.825 55.686 56.400 0.184 0.000 0.767 48 E CB 1.643 31.416 29.700 0.121 0.000 1.120 48 E HN 0.461 nan 8.360 nan 0.000 0.405 49 W N 5.795 127.158 121.300 0.105 0.000 2.238 49 W HA 0.210 4.884 4.660 0.023 0.000 0.321 49 W C -0.479 176.120 176.519 0.133 0.000 1.293 49 W CA -0.108 57.299 57.345 0.104 0.000 1.204 49 W CB 0.517 30.048 29.460 0.118 0.000 1.167 49 W HN 0.632 nan 8.180 nan 0.000 0.553 50 L N 4.061 124.880 121.223 -0.675 0.000 2.488 50 L HA 0.594 4.948 4.340 0.023 0.000 0.186 50 L C 0.777 177.013 176.870 -1.057 0.000 1.124 50 L CA 0.255 54.748 54.840 -0.578 0.000 0.838 50 L CB -0.731 41.233 42.059 -0.158 0.000 1.107 50 L HN 0.496 nan 8.230 nan 0.000 0.494 51 A N -1.727 120.456 122.820 -1.061 0.000 2.610 51 A HA 0.663 4.997 4.320 0.023 0.000 0.291 51 A C -1.961 175.492 177.584 -0.219 0.000 1.086 51 A CA -0.309 51.272 52.037 -0.759 0.000 0.677 51 A CB 1.232 20.009 19.000 -0.371 0.000 1.278 51 A HN 0.264 nan 8.150 nan 0.000 0.414 52 H N -0.385 118.608 119.070 -0.128 0.000 2.851 52 H HA 0.775 5.345 4.556 0.023 0.000 0.372 52 H C -1.432 173.664 175.328 -0.386 0.000 1.158 52 H CA -0.368 55.579 56.048 -0.168 0.000 1.159 52 H CB 1.476 31.191 29.762 -0.078 0.000 1.757 52 H HN 0.747 nan 8.280 nan 0.000 0.546 53 I N 3.776 123.879 120.570 -0.779 0.000 2.569 53 I HA 0.327 4.511 4.170 0.023 0.000 0.296 53 I C -1.198 174.528 176.117 -0.652 0.000 1.028 53 I CA -0.806 60.170 61.300 -0.540 0.000 1.082 53 I CB 1.107 38.960 38.000 -0.245 0.000 1.264 53 I HN 0.617 nan 8.210 nan 0.000 0.429 54 W N 6.746 128.028 121.300 -0.031 0.000 2.516 54 W HA 0.288 4.962 4.660 0.024 0.000 0.343 54 W C 0.997 177.494 176.519 -0.037 0.000 1.094 54 W CA -0.622 56.742 57.345 0.031 0.000 1.250 54 W CB 0.562 30.033 29.460 0.019 0.000 1.308 54 W HN 0.589 nan 8.180 nan 0.000 0.588 55 W N 1.376 122.867 121.300 0.319 0.000 2.292 55 W HA -0.284 4.390 4.660 0.023 0.000 0.304 55 W C 0.743 177.364 176.519 0.169 0.000 1.228 55 W CA 1.914 59.370 57.345 0.186 0.000 1.241 55 W CB -1.281 28.272 29.460 0.155 0.000 1.142 55 W HN 0.409 nan 8.180 nan 0.000 0.520 56 D N 0.227 120.086 120.400 -0.902 0.000 2.538 56 D HA 0.001 4.655 4.640 0.023 0.000 0.234 56 D C 0.216 176.321 176.300 -0.325 0.000 1.191 56 D CA 0.528 54.040 54.000 -0.814 0.000 0.828 56 D CB -0.914 38.976 40.800 -1.517 0.000 0.981 56 D HN 0.092 nan 8.370 nan 0.000 0.490 57 D N -0.931 119.393 120.400 -0.125 0.000 2.946 57 D HA -0.185 4.469 4.640 0.023 0.000 0.202 57 D C -0.141 176.168 176.300 0.015 0.000 1.068 57 D CA 1.073 55.060 54.000 -0.021 0.000 1.011 57 D CB -1.228 39.564 40.800 -0.014 0.000 1.105 57 D HN 0.424 nan 8.370 nan 0.000 0.425 58 D N 0.442 120.860 120.400 0.030 0.000 2.399 58 D HA 0.358 5.011 4.640 0.023 0.000 0.241 58 D C 0.236 176.666 176.300 0.218 0.000 1.133 58 D CA 0.489 54.570 54.000 0.137 0.000 0.890 58 D CB 0.593 41.477 40.800 0.140 0.000 1.201 58 D HN 0.096 nan 8.370 nan 0.000 0.432 59 R N 0.988 121.593 120.500 0.175 0.000 2.673 59 R HA 0.503 4.857 4.340 0.023 0.000 0.281 59 R C -1.028 175.314 176.300 0.071 0.000 0.991 59 R CA -0.768 55.344 56.100 0.021 0.000 0.896 59 R CB 2.096 32.366 30.300 -0.051 0.000 1.201 59 R HN 0.246 nan 8.270 nan 0.000 0.457 60 S N 1.380 117.069 115.700 -0.018 0.000 2.513 60 S HA 0.670 5.154 4.470 0.023 0.000 0.299 60 S C -1.652 172.944 174.600 -0.007 0.000 1.087 60 S CA -0.431 57.883 58.200 0.190 0.000 1.012 60 S CB 0.691 64.157 63.200 0.442 0.000 1.044 60 S HN 0.430 nan 8.310 nan 0.000 0.485 61 Y N 1.558 122.064 120.300 0.343 0.000 2.581 61 Y HA 0.425 4.988 4.550 0.023 0.000 0.345 61 Y C 0.222 176.263 175.900 0.234 0.000 1.036 61 Y CA -1.079 57.089 58.100 0.114 0.000 1.042 61 Y CB 1.309 39.807 38.460 0.063 0.000 1.289 61 Y HN 0.535 nan 8.280 nan 0.000 0.471 62 N N 3.002 121.834 118.700 0.220 0.000 2.411 62 N HA 0.166 4.920 4.740 0.023 0.000 0.259 62 N C -2.128 173.509 175.510 0.212 0.000 1.103 62 N CA -1.831 51.398 53.050 0.298 0.000 0.954 62 N CB 1.415 39.995 38.487 0.155 0.000 1.085 62 N HN 0.333 nan 8.380 nan 0.000 0.485 63 P HA -0.179 nan 4.420 nan 0.000 0.219 63 P C 1.064 178.414 177.300 0.083 0.000 1.158 63 P CA 1.603 64.784 63.100 0.133 0.000 0.895 63 P CB 0.258 32.037 31.700 0.131 0.000 0.792 64 S N -1.198 114.556 115.700 0.089 0.000 2.400 64 S HA -0.113 4.371 4.470 0.023 0.000 0.232 64 S C 1.608 176.229 174.600 0.034 0.000 1.025 64 S CA 1.244 59.480 58.200 0.060 0.000 0.993 64 S CB -0.739 62.503 63.200 0.070 0.000 0.808 64 S HN 0.145 nan 8.310 nan 0.000 0.478 65 L N 0.261 121.504 121.223 0.033 0.000 2.766 65 L HA 0.308 4.662 4.340 0.023 0.000 0.242 65 L C 1.779 178.621 176.870 -0.047 0.000 1.136 65 L CA -0.056 54.784 54.840 0.001 0.000 0.933 65 L CB -0.047 42.020 42.059 0.014 0.000 1.241 65 L HN 0.051 nan 8.230 nan 0.000 0.522 66 K N 1.518 121.887 120.400 -0.051 0.000 2.097 66 K HA -0.286 4.048 4.320 0.023 0.000 0.214 66 K C 2.139 178.606 176.600 -0.221 0.000 1.052 66 K CA 2.385 58.567 56.287 -0.174 0.000 0.932 66 K CB -0.499 31.949 32.500 -0.087 0.000 0.716 66 K HN 0.299 nan 8.250 nan 0.000 0.455 67 S N -0.840 114.786 115.700 -0.122 0.000 2.595 67 S HA -0.083 4.401 4.470 0.023 0.000 0.235 67 S C 1.494 176.030 174.600 -0.106 0.000 0.974 67 S CA 0.927 59.062 58.200 -0.108 0.000 0.942 67 S CB -0.150 63.011 63.200 -0.064 0.000 0.766 67 S HN 0.570 nan 8.310 nan 0.000 0.536 68 Q N -0.352 119.381 119.800 -0.110 0.000 2.280 68 Q HA 0.421 4.775 4.340 0.023 0.000 0.244 68 Q C -0.249 175.687 176.000 -0.107 0.000 0.847 68 Q CA -0.056 55.693 55.803 -0.091 0.000 0.945 68 Q CB 0.605 29.307 28.738 -0.061 0.000 1.115 68 Q HN 0.491 nan 8.270 nan 0.000 0.513 69 L N 1.203 122.339 121.223 -0.146 0.000 2.325 69 L HA 0.435 4.789 4.340 0.023 0.000 0.279 69 L C -0.417 176.391 176.870 -0.103 0.000 1.054 69 L CA -0.187 54.595 54.840 -0.096 0.000 0.804 69 L CB 1.664 43.730 42.059 0.011 0.000 1.200 69 L HN -0.112 nan 8.230 nan 0.000 0.436 70 T N 3.072 117.652 114.554 0.042 0.000 3.187 70 T HA 0.355 4.719 4.350 0.023 0.000 0.328 70 T C -0.488 174.317 174.700 0.176 0.000 0.951 70 T CA -0.291 61.888 62.100 0.132 0.000 1.049 70 T CB 1.175 70.062 68.868 0.032 0.000 1.015 70 T HN 0.401 nan 8.240 nan 0.000 0.461 71 I N 3.559 124.301 120.570 0.286 0.000 2.428 71 I HA 0.664 4.848 4.170 0.023 0.000 0.289 71 I C 0.083 176.308 176.117 0.181 0.000 1.019 71 I CA 0.240 61.643 61.300 0.173 0.000 1.351 71 I CB 0.627 38.664 38.000 0.062 0.000 1.412 71 I HN 0.782 nan 8.210 nan 0.000 0.513 72 S N 6.357 122.205 115.700 0.247 0.000 2.671 72 S HA 0.683 5.167 4.470 0.023 0.000 0.277 72 S C -0.996 173.824 174.600 0.367 0.000 1.165 72 S CA -0.954 57.414 58.200 0.280 0.000 0.822 72 S CB 2.031 65.392 63.200 0.269 0.000 1.150 72 S HN 0.806 nan 8.310 nan 0.000 0.479 73 K N -0.518 120.079 120.400 0.328 0.000 2.372 73 K HA 0.770 5.104 4.320 0.023 0.000 0.251 73 K C -1.960 174.838 176.600 0.330 0.000 1.055 73 K CA -0.768 55.650 56.287 0.220 0.000 0.879 73 K CB 1.738 34.316 32.500 0.130 0.000 1.384 73 K HN 0.533 nan 8.250 nan 0.000 0.465 74 D N -0.331 120.174 120.400 0.174 0.000 2.634 74 D HA 0.244 4.898 4.640 0.023 0.000 0.236 74 D C -0.071 176.278 176.300 0.082 0.000 1.323 74 D CA -0.310 53.795 54.000 0.176 0.000 0.884 74 D CB 1.211 42.176 40.800 0.275 0.000 1.496 74 D HN 0.658 nan 8.370 nan 0.000 0.525 75 A N 1.926 124.816 122.820 0.117 0.000 2.067 75 A HA 0.188 4.522 4.320 0.023 0.000 0.219 75 A C 2.063 179.683 177.584 0.059 0.000 1.158 75 A CA 1.531 53.646 52.037 0.130 0.000 0.661 75 A CB -0.096 19.000 19.000 0.161 0.000 0.801 75 A HN 0.536 nan 8.150 nan 0.000 0.452 76 A N -0.538 122.308 122.820 0.043 0.000 2.014 76 A HA -0.022 4.312 4.320 0.023 0.000 0.218 76 A C 2.114 179.680 177.584 -0.030 0.000 1.163 76 A CA 1.143 53.189 52.037 0.015 0.000 0.652 76 A CB -0.220 18.797 19.000 0.027 0.000 0.808 76 A HN 0.472 nan 8.150 nan 0.000 0.449 77 R N -1.246 119.222 120.500 -0.054 0.000 2.397 77 R HA 0.116 4.470 4.340 0.023 0.000 0.241 77 R C -0.629 175.503 176.300 -0.281 0.000 0.914 77 R CA 0.188 56.221 56.100 -0.113 0.000 1.071 77 R CB 0.013 30.285 30.300 -0.047 0.000 1.116 77 R HN 0.621 nan 8.270 nan 0.000 0.524 78 N N 1.985 120.448 118.700 -0.394 0.000 2.708 78 N HA -0.197 4.557 4.740 0.023 0.000 0.255 78 N C -1.363 173.337 175.510 -1.350 0.000 1.046 78 N CA 0.726 53.145 53.050 -1.051 0.000 0.715 78 N CB -0.624 37.276 38.487 -0.979 0.000 0.895 78 N HN 0.308 nan 8.380 nan 0.000 0.545 79 Q N -0.371 118.977 119.800 -0.752 0.000 2.309 79 Q HA 0.671 5.025 4.340 0.023 0.000 0.273 79 Q C -1.188 174.551 176.000 -0.436 0.000 1.040 79 Q CA -0.829 54.629 55.803 -0.576 0.000 0.834 79 Q CB 2.941 31.351 28.738 -0.548 0.000 1.345 79 Q HN 0.064 nan 8.270 nan 0.000 0.414 80 V N 2.609 122.308 119.914 -0.358 0.000 2.769 80 V HA 0.636 4.770 4.120 0.023 0.000 0.312 80 V C -1.162 174.764 176.094 -0.281 0.000 1.061 80 V CA -0.533 61.607 62.300 -0.266 0.000 0.931 80 V CB 1.393 33.224 31.823 0.014 0.000 1.010 80 V HN 0.575 nan 8.190 nan 0.000 0.433 81 F N 4.013 124.151 119.950 0.314 0.000 2.579 81 F HA 0.855 5.396 4.527 0.023 0.000 0.324 81 F C -0.457 175.404 175.800 0.102 0.000 1.058 81 F CA -1.077 57.042 58.000 0.198 0.000 0.944 81 F CB 1.820 40.861 39.000 0.068 0.000 1.245 81 F HN 0.286 nan 8.300 nan 0.000 0.477 82 L N 1.199 122.401 121.223 -0.034 0.000 2.562 82 L HA 0.636 4.990 4.340 0.023 0.000 0.266 82 L C -1.002 175.700 176.870 -0.280 0.000 0.949 82 L CA -0.231 54.437 54.840 -0.287 0.000 0.879 82 L CB 1.860 43.361 42.059 -0.930 0.000 1.278 82 L HN 0.498 nan 8.230 nan 0.000 0.404 83 R N 4.724 125.131 120.500 -0.154 0.000 2.460 83 R HA 0.791 5.145 4.340 0.023 0.000 0.303 83 R C -0.598 175.610 176.300 -0.153 0.000 0.968 83 R CA -0.398 55.609 56.100 -0.154 0.000 0.889 83 R CB 1.474 31.713 30.300 -0.101 0.000 1.123 83 R HN 0.615 nan 8.270 nan 0.000 0.455 84 I N 1.962 122.430 120.570 -0.170 0.000 2.410 84 I HA 0.322 4.505 4.170 0.023 0.000 0.286 84 I C 0.633 176.687 176.117 -0.104 0.000 1.009 84 I CA -0.695 60.527 61.300 -0.130 0.000 1.111 84 I CB 2.210 40.129 38.000 -0.135 0.000 1.262 84 I HN 0.723 nan 8.210 nan 0.000 0.443 85 T N 0.852 115.356 114.554 -0.084 0.000 2.913 85 T HA 0.299 4.663 4.350 0.023 0.000 0.287 85 T C 0.623 175.289 174.700 -0.057 0.000 1.008 85 T CA -0.652 61.406 62.100 -0.069 0.000 1.067 85 T CB 1.316 70.145 68.868 -0.065 0.000 0.996 85 T HN 0.623 nan 8.240 nan 0.000 0.513 86 S N -0.167 115.504 115.700 -0.049 0.000 3.706 86 S HA -0.129 4.355 4.470 0.023 0.000 0.363 86 S C 0.640 175.220 174.600 -0.034 0.000 0.999 86 S CA 0.317 58.493 58.200 -0.039 0.000 1.143 86 S CB -2.708 60.470 63.200 -0.036 0.000 0.902 86 S HN 1.437 nan 8.310 nan 0.000 0.476 87 V N -1.510 118.383 119.914 -0.037 0.000 3.432 87 V HA 0.716 4.850 4.120 0.023 0.000 0.304 87 V C 0.531 176.614 176.094 -0.019 0.000 1.107 87 V CA 0.088 62.373 62.300 -0.025 0.000 1.153 87 V CB 1.005 32.812 31.823 -0.027 0.000 1.072 87 V HN 0.515 nan 8.190 nan 0.000 0.485 88 D N -1.387 119.007 120.400 -0.009 0.000 2.692 88 D HA 0.363 5.017 4.640 0.023 0.000 0.303 88 D C 0.987 177.283 176.300 -0.006 0.000 1.278 88 D CA 0.233 54.224 54.000 -0.015 0.000 0.852 88 D CB 1.496 42.285 40.800 -0.018 0.000 1.375 88 D HN 0.860 nan 8.370 nan 0.000 0.453 89 T N -1.065 113.477 114.554 -0.021 0.000 2.653 89 T HA -0.212 4.152 4.350 0.023 0.000 0.268 89 T C 2.028 176.732 174.700 0.006 0.000 1.035 89 T CA 2.220 64.309 62.100 -0.018 0.000 1.154 89 T CB -0.982 67.858 68.868 -0.047 0.000 0.862 89 T HN 0.523 nan 8.240 nan 0.000 0.441 90 A N 2.835 125.658 122.820 0.005 0.000 1.935 90 A HA -0.347 3.987 4.320 0.023 0.000 0.224 90 A C 1.949 179.556 177.584 0.039 0.000 1.324 90 A CA 2.695 54.743 52.037 0.018 0.000 0.686 90 A CB -1.462 17.548 19.000 0.017 0.000 0.837 90 A HN 0.709 nan 8.150 nan 0.000 0.481 91 D N -0.928 119.506 120.400 0.056 0.000 2.348 91 D HA 0.081 4.735 4.640 0.023 0.000 0.216 91 D C 0.386 176.781 176.300 0.159 0.000 0.970 91 D CA 0.856 54.924 54.000 0.113 0.000 0.889 91 D CB -0.407 40.461 40.800 0.113 0.000 0.912 91 D HN 0.341 nan 8.370 nan 0.000 0.524 92 T N 1.388 116.007 114.554 0.108 0.000 2.704 92 T HA 0.315 4.679 4.350 0.023 0.000 0.271 92 T C 0.108 174.852 174.700 0.073 0.000 1.000 92 T CA 0.219 62.389 62.100 0.116 0.000 1.216 92 T CB 0.045 68.965 68.868 0.086 0.000 0.961 92 T HN 0.185 nan 8.240 nan 0.000 0.515 93 A N 3.581 126.440 122.820 0.066 0.000 2.557 93 A HA 0.739 5.073 4.320 0.023 0.000 0.292 93 A C -0.240 177.255 177.584 -0.147 0.000 1.139 93 A CA -0.931 51.023 52.037 -0.139 0.000 0.665 93 A CB 1.241 19.967 19.000 -0.457 0.000 1.285 93 A HN 0.506 nan 8.150 nan 0.000 0.433 94 T N 1.127 115.539 114.554 -0.237 0.000 2.799 94 T HA 0.564 4.928 4.350 0.023 0.000 0.286 94 T C -1.381 173.032 174.700 -0.478 0.000 0.973 94 T CA 0.496 62.444 62.100 -0.253 0.000 1.035 94 T CB -0.032 68.680 68.868 -0.261 0.000 0.932 94 T HN 0.311 nan 8.240 nan 0.000 0.469 95 Y N 2.498 122.690 120.300 -0.180 0.000 2.328 95 Y HA 0.454 5.018 4.550 0.023 0.000 0.337 95 Y C -0.350 175.523 175.900 -0.046 0.000 1.008 95 Y CA -0.817 57.265 58.100 -0.030 0.000 1.129 95 Y CB 0.741 39.228 38.460 0.045 0.000 1.185 95 Y HN 0.569 nan 8.280 nan 0.000 0.476 96 Y N 1.589 122.122 120.300 0.388 0.000 2.377 96 Y HA 0.431 4.994 4.550 0.023 0.000 0.339 96 Y C 0.000 175.964 175.900 0.106 0.000 1.011 96 Y CA -1.088 57.181 58.100 0.281 0.000 1.093 96 Y CB 1.367 40.006 38.460 0.298 0.000 1.201 96 Y HN 0.590 nan 8.280 nan 0.000 0.455 97 c N 5.430 124.037 118.600 0.011 0.000 2.369 97 c HA 0.854 5.438 4.570 0.023 0.000 0.358 97 c C -0.246 173.652 174.090 -0.320 0.000 1.274 97 c CA -0.425 55.593 56.329 -0.520 0.000 1.935 97 c CB -1.285 40.880 42.510 -0.576 0.000 2.431 97 c HN 0.703 nan 8.230 nan 0.000 0.545 98 V N 4.926 124.565 119.914 -0.458 0.000 2.876 98 V HA 0.673 4.807 4.120 0.023 0.000 0.312 98 V C -0.584 175.381 176.094 -0.215 0.000 1.085 98 V CA -0.948 61.087 62.300 -0.443 0.000 0.945 98 V CB 1.564 32.835 31.823 -0.919 0.000 1.017 98 V HN 1.001 nan 8.190 nan 0.000 0.428 99 R N 2.568 123.014 120.500 -0.091 0.000 2.368 99 R HA 0.785 5.139 4.340 0.023 0.000 0.302 99 R C -0.606 175.728 176.300 0.057 0.000 1.002 99 R CA -0.676 55.371 56.100 -0.089 0.000 0.929 99 R CB 1.366 31.493 30.300 -0.287 0.000 1.073 99 R HN 0.994 nan 8.270 nan 0.000 0.464 100 R N 2.797 123.347 120.500 0.084 0.000 2.515 100 R HA 0.453 4.807 4.340 0.023 0.000 0.278 100 R C -1.807 174.560 176.300 0.111 0.000 1.107 100 R CA -0.336 55.769 56.100 0.008 0.000 0.945 100 R CB 1.934 32.171 30.300 -0.106 0.000 1.219 100 R HN 0.753 nan 8.270 nan 0.000 0.434 101 A N 1.685 124.480 122.820 -0.042 0.000 2.269 101 A HA 0.369 4.703 4.320 0.023 0.000 0.319 101 A C -0.278 177.330 177.584 0.040 0.000 1.110 101 A CA -0.466 51.582 52.037 0.018 0.000 0.847 101 A CB 0.497 19.344 19.000 -0.254 0.000 1.161 101 A HN 1.038 nan 8.150 nan 0.000 0.497 102 H N -1.365 117.685 119.070 -0.034 0.000 2.542 102 H HA 0.347 4.917 4.556 0.023 0.000 0.283 102 H C 0.150 175.351 175.328 -0.212 0.000 1.059 102 H CA 0.327 56.237 56.048 -0.229 0.000 1.162 102 H CB -0.548 28.865 29.762 -0.581 0.000 1.539 102 H HN 0.502 nan 8.280 nan 0.000 0.543 103 T N -3.721 110.688 114.554 -0.242 0.000 2.885 103 T HA 0.296 4.660 4.350 0.023 0.000 0.285 103 T C 0.900 175.455 174.700 -0.241 0.000 1.019 103 T CA -0.318 61.671 62.100 -0.186 0.000 1.010 103 T CB 2.056 70.794 68.868 -0.217 0.000 1.022 103 T HN 0.099 nan 8.240 nan 0.000 0.466 104 T N 1.413 115.861 114.554 -0.177 0.000 2.643 104 T HA -0.125 4.239 4.350 0.023 0.000 0.264 104 T C 2.033 176.604 174.700 -0.215 0.000 1.045 104 T CA 1.406 63.396 62.100 -0.183 0.000 1.155 104 T CB -0.426 68.403 68.868 -0.064 0.000 0.863 104 T HN 0.566 nan 8.240 nan 0.000 0.420 105 V N 0.985 120.815 119.914 -0.140 0.000 2.982 105 V HA 0.012 4.146 4.120 0.023 0.000 0.265 105 V C 1.714 177.719 176.094 -0.149 0.000 1.122 105 V CA 1.330 63.568 62.300 -0.104 0.000 1.143 105 V CB -0.595 31.183 31.823 -0.075 0.000 0.726 105 V HN 0.471 nan 8.190 nan 0.000 0.507 106 L N 0.133 121.207 121.223 -0.248 0.000 2.590 106 L HA 0.451 4.805 4.340 0.023 0.000 0.227 106 L C 1.122 177.757 176.870 -0.392 0.000 1.099 106 L CA 0.743 55.420 54.840 -0.271 0.000 0.872 106 L CB 0.205 42.091 42.059 -0.288 0.000 1.088 106 L HN 0.512 nan 8.230 nan 0.000 0.479 107 G N 1.356 109.742 108.800 -0.691 0.000 2.788 107 G HA2 -0.185 3.789 3.960 0.023 0.000 0.301 107 G HA3 -0.185 3.789 3.960 0.023 0.000 0.301 107 G C -0.552 173.384 174.900 -1.606 0.000 1.000 107 G CA -0.634 43.568 45.100 -1.497 0.000 1.267 107 G HN 0.128 nan 8.290 nan 0.000 0.578 108 D N 1.399 120.911 120.400 -1.480 0.000 2.508 108 D HA 0.493 5.147 4.640 0.023 0.000 0.224 108 D C 0.317 176.374 176.300 -0.404 0.000 1.171 108 D CA 0.564 54.146 54.000 -0.697 0.000 1.006 108 D CB -0.201 40.389 40.800 -0.350 0.000 1.073 108 D HN 0.650 nan 8.370 nan 0.000 0.513 109 W N 1.841 123.012 121.300 -0.216 0.000 3.138 109 W HA 0.288 4.962 4.660 0.023 0.000 0.332 109 W C -1.904 174.462 176.519 -0.255 0.000 1.090 109 W CA -1.232 55.946 57.345 -0.278 0.000 1.091 109 W CB -0.297 29.080 29.460 -0.138 0.000 1.445 109 W HN -0.162 nan 8.180 nan 0.000 0.559 110 F N 2.610 122.703 119.950 0.239 0.000 2.573 110 F HA 0.572 5.113 4.527 0.024 0.000 0.349 110 F C 1.319 177.287 175.800 0.279 0.000 1.213 110 F CA -0.445 57.611 58.000 0.093 0.000 1.300 110 F CB -0.185 38.787 39.000 -0.047 0.000 1.661 110 F HN 0.704 nan 8.300 nan 0.000 0.616 111 A N 1.186 124.251 122.820 0.409 0.000 1.874 111 A HA -0.024 4.310 4.320 0.023 0.000 0.214 111 A C 0.146 177.727 177.584 -0.006 0.000 1.189 111 A CA 0.867 52.951 52.037 0.079 0.000 0.615 111 A CB -0.487 18.413 19.000 -0.167 0.000 0.830 111 A HN 0.367 nan 8.150 nan 0.000 0.443 112 Y N -1.407 119.068 120.300 0.292 0.000 2.326 112 Y HA 0.453 5.016 4.550 0.023 0.000 0.337 112 Y C -0.743 175.264 175.900 0.177 0.000 1.023 112 Y CA -0.766 57.478 58.100 0.241 0.000 1.143 112 Y CB 0.599 39.121 38.460 0.104 0.000 1.183 112 Y HN 0.332 nan 8.280 nan 0.000 0.485 113 W N 0.920 122.317 121.300 0.162 0.000 2.864 113 W HA 0.690 5.365 4.660 0.024 0.000 0.343 113 W C 0.291 176.902 176.519 0.152 0.000 1.109 113 W CA -1.535 55.868 57.345 0.097 0.000 1.192 113 W CB 1.310 30.757 29.460 -0.021 0.000 1.426 113 W HN 0.685 nan 8.180 nan 0.000 0.529 114 G N 0.350 109.385 108.800 0.391 0.000 2.580 114 G HA2 0.120 4.094 3.960 0.023 0.000 0.278 114 G HA3 0.120 4.094 3.960 0.023 0.000 0.278 114 G C 0.546 175.676 174.900 0.383 0.000 1.212 114 G CA -0.370 44.922 45.100 0.320 0.000 0.939 114 G HN 0.609 nan 8.290 nan 0.000 0.513 115 Q N -0.426 119.536 119.800 0.270 0.000 2.181 115 Q HA 0.087 4.441 4.340 0.023 0.000 0.205 115 Q C 1.174 177.331 176.000 0.262 0.000 0.980 115 Q CA 1.309 57.256 55.803 0.240 0.000 0.862 115 Q CB -0.438 28.390 28.738 0.151 0.000 0.905 115 Q HN 1.344 nan 8.270 nan 0.000 0.429 116 G N -0.310 108.614 108.800 0.208 0.000 2.712 116 G HA2 -0.208 3.765 3.960 0.023 0.000 0.686 116 G HA3 -0.208 3.765 3.960 0.023 0.000 0.686 116 G C -0.803 174.097 174.900 -0.000 0.000 1.321 116 G CA -0.099 44.990 45.100 -0.018 0.000 0.813 116 G HN 0.242 nan 8.290 nan 0.000 0.599 117 T N 0.243 114.801 114.554 0.007 0.000 2.848 117 T HA 0.560 4.924 4.350 0.023 0.000 0.285 117 T C -0.267 174.480 174.700 0.078 0.000 0.995 117 T CA -0.481 61.659 62.100 0.067 0.000 0.970 117 T CB 1.141 70.077 68.868 0.114 0.000 0.976 117 T HN 1.379 nan 8.240 nan 0.000 0.441 118 L N 6.390 127.650 121.223 0.062 0.000 2.319 118 L HA 0.674 5.028 4.340 0.023 0.000 0.280 118 L C -0.953 175.985 176.870 0.113 0.000 1.099 118 L CA 0.060 54.948 54.840 0.079 0.000 0.828 118 L CB 0.906 42.996 42.059 0.051 0.000 1.150 118 L HN 0.458 nan 8.230 nan 0.000 0.442 119 V N 4.569 124.588 119.914 0.176 0.000 2.443 119 V HA 0.429 4.563 4.120 0.023 0.000 0.293 119 V C -0.201 175.993 176.094 0.167 0.000 1.021 119 V CA -0.496 61.900 62.300 0.160 0.000 0.848 119 V CB 1.891 33.810 31.823 0.161 0.000 0.998 119 V HN 0.851 nan 8.190 nan 0.000 0.424 120 T N 4.728 119.364 114.554 0.138 0.000 2.758 120 T HA 0.493 4.857 4.350 0.023 0.000 0.285 120 T C -0.240 174.544 174.700 0.141 0.000 0.981 120 T CA -0.330 61.868 62.100 0.163 0.000 0.965 120 T CB 1.434 70.432 68.868 0.217 0.000 0.927 120 T HN 0.325 nan 8.240 nan 0.000 0.448 121 V N 3.445 123.422 119.914 0.104 0.000 2.294 121 V HA 0.627 4.761 4.120 0.023 0.000 0.272 121 V C 0.170 176.272 176.094 0.013 0.000 1.027 121 V CA -0.479 61.854 62.300 0.055 0.000 0.823 121 V CB 0.897 32.739 31.823 0.030 0.000 1.030 121 V HN 0.876 nan 8.190 nan 0.000 0.457 122 S N 2.965 118.662 115.700 -0.005 0.000 2.549 122 S HA 0.723 5.207 4.470 0.023 0.000 0.280 122 S C 0.811 175.278 174.600 -0.222 0.000 1.109 122 S CA 0.225 58.318 58.200 -0.177 0.000 0.905 122 S CB 2.155 65.126 63.200 -0.381 0.000 1.081 122 S HN 0.843 nan 8.310 nan 0.000 0.477 123 A N 2.346 125.007 122.820 -0.265 0.000 2.169 123 A HA 0.589 4.923 4.320 0.023 0.000 0.212 123 A C 1.059 178.489 177.584 -0.257 0.000 1.153 123 A CA 0.705 52.620 52.037 -0.203 0.000 0.756 123 A CB -0.646 18.260 19.000 -0.156 0.000 0.813 123 A HN 1.143 nan 8.150 nan 0.000 0.471 124 A N 0.883 123.398 122.820 -0.508 0.000 2.425 124 A HA 0.481 4.815 4.320 0.023 0.000 0.249 124 A C 0.104 177.565 177.584 -0.205 0.000 1.084 124 A CA -0.386 51.349 52.037 -0.504 0.000 0.781 124 A CB 0.259 18.704 19.000 -0.925 0.000 1.019 124 A HN 0.212 nan 8.150 nan 0.000 0.490 125 K N 1.636 122.021 120.400 -0.025 0.000 2.237 125 K HA 0.244 4.578 4.320 0.023 0.000 0.270 125 K C 0.307 177.064 176.600 0.261 0.000 1.015 125 K CA -0.068 56.288 56.287 0.115 0.000 0.949 125 K CB 0.316 32.857 32.500 0.067 0.000 0.976 125 K HN 0.714 nan 8.250 nan 0.000 0.472 126 T N 2.510 117.249 114.554 0.309 0.000 2.867 126 T HA -0.001 4.363 4.350 0.023 0.000 0.290 126 T C -0.012 174.839 174.700 0.251 0.000 1.025 126 T CA 0.760 63.050 62.100 0.317 0.000 1.146 126 T CB -0.089 68.895 68.868 0.194 0.000 1.024 126 T HN 0.379 nan 8.240 nan 0.000 0.519 127 T N 2.810 117.533 114.554 0.282 0.000 2.928 127 T HA 0.588 4.952 4.350 0.023 0.000 0.296 127 T C 0.085 174.856 174.700 0.118 0.000 1.000 127 T CA -0.729 61.476 62.100 0.175 0.000 0.989 127 T CB 1.489 70.443 68.868 0.144 0.000 1.005 127 T HN 0.765 nan 8.240 nan 0.000 0.442 128 A N 5.511 128.385 122.820 0.089 0.000 2.477 128 A HA 0.569 4.903 4.320 0.023 0.000 0.246 128 A C -1.910 175.645 177.584 -0.049 0.000 1.078 128 A CA -0.980 51.075 52.037 0.029 0.000 0.770 128 A CB -0.350 18.681 19.000 0.051 0.000 1.011 128 A HN 0.535 nan 8.150 nan 0.000 0.494 129 P HA 0.155 nan 4.420 nan 0.000 0.273 129 P C -0.288 176.915 177.300 -0.162 0.000 1.250 129 P CA -0.234 62.782 63.100 -0.139 0.000 0.793 129 P CB 0.757 32.274 31.700 -0.305 0.000 1.011 130 S N 0.001 115.557 115.700 -0.239 0.000 2.530 130 S HA 0.355 4.839 4.470 0.023 0.000 0.322 130 S C -0.525 173.630 174.600 -0.742 0.000 1.085 130 S CA -0.609 57.329 58.200 -0.436 0.000 1.096 130 S CB 0.141 63.103 63.200 -0.398 0.000 0.988 130 S HN 0.136 nan 8.310 nan 0.000 0.466 131 V N 6.526 126.105 119.914 -0.558 0.000 2.364 131 V HA 0.396 4.530 4.120 0.023 0.000 0.272 131 V C -0.981 174.929 176.094 -0.308 0.000 1.036 131 V CA -0.412 61.646 62.300 -0.403 0.000 0.880 131 V CB 0.109 31.804 31.823 -0.213 0.000 0.991 131 V HN 0.819 nan 8.190 nan 0.000 0.460 132 Y N 6.528 126.832 120.300 0.006 0.000 2.352 132 Y HA 0.476 5.025 4.550 -0.002 0.000 0.339 132 Y C -2.040 173.885 175.900 0.041 0.000 0.992 132 Y CA -2.858 55.258 58.100 0.026 0.000 1.100 132 Y CB 2.395 40.875 38.460 0.032 0.000 1.192 132 Y HN 0.445 nan 8.280 nan 0.000 0.458 133 P HA 0.215 nan 4.420 nan 0.000 0.278 133 P C -1.044 176.352 177.300 0.159 0.000 1.238 133 P CA -0.215 62.990 63.100 0.175 0.000 0.794 133 P CB 1.597 33.392 31.700 0.159 0.000 0.955 134 L N 1.573 122.881 121.223 0.142 0.000 2.427 134 L HA 0.553 4.907 4.340 0.023 0.000 0.264 134 L C 0.294 177.189 176.870 0.042 0.000 0.989 134 L CA -0.786 54.111 54.840 0.095 0.000 0.865 134 L CB 1.512 43.630 42.059 0.098 0.000 1.209 134 L HN 0.339 nan 8.230 nan 0.000 0.430 135 A N 3.935 126.790 122.820 0.059 0.000 2.293 135 A HA 0.854 5.188 4.320 0.023 0.000 0.302 135 A C -2.314 175.291 177.584 0.036 0.000 1.119 135 A CA -1.322 50.749 52.037 0.057 0.000 0.823 135 A CB 0.133 19.255 19.000 0.202 0.000 1.097 135 A HN 0.409 nan 8.150 nan 0.000 0.491 136 P HA 0.228 nan 4.420 nan 0.000 0.269 136 P C 0.253 177.605 177.300 0.087 0.000 1.217 136 P CA -0.176 62.948 63.100 0.040 0.000 0.783 136 P CB 0.270 32.016 31.700 0.077 0.000 0.898 146 V N 3.335 123.254 119.914 0.008 0.000 3.032 146 V HA 0.440 4.574 4.120 0.023 0.000 0.307 146 V C 0.161 176.182 176.094 -0.122 0.000 1.097 146 V CA 1.128 63.415 62.300 -0.022 0.000 1.191 146 V CB 1.224 33.085 31.823 0.064 0.000 0.964 146 V HN 1.050 nan 8.190 nan 0.000 0.494 147 T N 7.435 121.891 114.554 -0.164 0.000 2.841 147 T HA 0.645 5.009 4.350 0.023 0.000 0.285 147 T C -0.846 173.671 174.700 -0.305 0.000 0.991 147 T CA -0.330 61.643 62.100 -0.212 0.000 0.966 147 T CB 1.312 70.113 68.868 -0.110 0.000 0.962 147 T HN 0.389 nan 8.240 nan 0.000 0.438 148 L N 1.872 122.843 121.223 -0.420 0.000 2.313 148 L HA 0.960 5.314 4.340 0.023 0.000 0.268 148 L C 0.731 177.455 176.870 -0.244 0.000 1.010 148 L CA -0.348 54.238 54.840 -0.423 0.000 0.814 148 L CB 1.591 43.276 42.059 -0.623 0.000 1.304 148 L HN 0.859 nan 8.230 nan 0.000 0.441 149 G N -1.250 107.545 108.800 -0.008 0.000 2.690 149 G HA2 0.584 4.558 3.960 0.023 0.000 0.291 149 G HA3 0.584 4.558 3.960 0.023 0.000 0.291 149 G C -2.130 173.018 174.900 0.413 0.000 1.403 149 G CA -0.420 44.821 45.100 0.234 0.000 0.864 149 G HN 0.633 nan 8.290 nan 0.000 0.480 150 c N 0.672 119.517 118.600 0.409 0.000 2.481 150 c HA 0.705 5.289 4.570 0.023 0.000 0.324 150 c C -0.837 173.340 174.090 0.145 0.000 1.170 150 c CA -0.678 55.776 56.329 0.208 0.000 1.361 150 c CB 0.472 42.965 42.510 -0.028 0.000 1.977 150 c HN 0.776 nan 8.230 nan 0.000 0.459 151 L N 6.592 127.893 121.223 0.131 0.000 2.280 151 L HA 0.701 5.055 4.340 0.023 0.000 0.287 151 L C -0.632 176.250 176.870 0.020 0.000 1.023 151 L CA 0.114 55.028 54.840 0.124 0.000 0.819 151 L CB 1.429 43.613 42.059 0.209 0.000 1.212 151 L HN 0.495 nan 8.230 nan 0.000 0.420 152 V N 5.666 125.580 119.914 -0.000 0.000 2.328 152 V HA 0.436 4.570 4.120 0.023 0.000 0.278 152 V C -0.082 176.038 176.094 0.043 0.000 1.021 152 V CA -0.638 61.613 62.300 -0.083 0.000 0.838 152 V CB 1.039 32.769 31.823 -0.155 0.000 0.999 152 V HN 0.736 nan 8.190 nan 0.000 0.447 153 K N 3.671 124.060 120.400 -0.018 0.000 2.376 153 K HA 0.631 4.965 4.320 0.023 0.000 0.257 153 K C 0.469 177.136 176.600 0.112 0.000 0.939 153 K CA 0.110 56.451 56.287 0.089 0.000 0.809 153 K CB 1.546 34.115 32.500 0.114 0.000 1.121 153 K HN 0.942 nan 8.250 nan 0.000 0.425 154 G N 4.039 112.931 108.800 0.155 0.000 2.368 154 G HA2 -0.266 3.708 3.960 0.023 0.000 0.290 154 G HA3 -0.266 3.708 3.960 0.023 0.000 0.290 154 G C -0.932 174.049 174.900 0.135 0.000 1.098 154 G CA 0.683 45.843 45.100 0.099 0.000 1.073 154 G HN 0.686 nan 8.290 nan 0.000 0.511 155 Y N -1.463 118.860 120.300 0.037 0.000 2.485 155 Y HA 0.866 5.424 4.550 0.013 0.000 0.345 155 Y C -0.593 175.443 175.900 0.227 0.000 0.998 155 Y CA -2.837 55.243 58.100 -0.034 0.000 1.059 155 Y CB 1.705 39.972 38.460 -0.322 0.000 1.234 155 Y HN 0.414 nan 8.280 nan 0.000 0.461 156 F N 5.289 125.290 119.950 0.086 0.000 2.596 156 F HA 0.686 5.224 4.527 0.019 0.000 0.311 156 F C -2.894 173.117 175.800 0.352 0.000 1.116 156 F CA -2.247 55.870 58.000 0.195 0.000 0.957 156 F CB 2.514 41.570 39.000 0.093 0.000 1.250 156 F HN 0.438 nan 8.300 nan 0.000 0.444 157 P HA 0.214 nan 4.420 nan 0.000 0.310 157 P C -1.011 176.303 177.300 0.022 0.000 1.309 157 P CA -0.306 62.434 63.100 -0.599 0.000 0.769 157 P CB 0.962 32.147 31.700 -0.858 0.000 1.327 158 E N 0.149 120.230 120.200 -0.198 0.000 2.404 158 E HA 0.173 4.537 4.350 0.023 0.000 0.261 158 E C -1.740 174.825 176.600 -0.059 0.000 1.074 158 E CA -0.607 55.710 56.400 -0.138 0.000 0.917 158 E CB -0.418 29.064 29.700 -0.363 0.000 0.965 158 E HN 0.432 nan 8.360 nan 0.000 0.433 159 P HA 0.328 nan 4.420 nan 0.000 0.290 159 P C -0.985 176.355 177.300 0.068 0.000 1.302 159 P CA -0.668 62.450 63.100 0.030 0.000 0.893 159 P CB 1.098 32.778 31.700 -0.035 0.000 1.272 160 V N -3.499 116.405 119.914 -0.016 0.000 2.815 160 V HA 0.743 4.877 4.120 0.023 0.000 0.314 160 V C -0.288 175.735 176.094 -0.118 0.000 1.064 160 V CA -0.519 61.697 62.300 -0.141 0.000 0.952 160 V CB 1.271 32.842 31.823 -0.420 0.000 1.020 160 V HN 0.522 nan 8.190 nan 0.000 0.439 161 T N 4.693 119.173 114.554 -0.123 0.000 2.824 161 T HA 0.699 5.063 4.350 0.023 0.000 0.280 161 T C -0.593 174.016 174.700 -0.152 0.000 0.995 161 T CA -0.205 61.827 62.100 -0.114 0.000 1.009 161 T CB 1.374 70.186 68.868 -0.094 0.000 0.955 161 T HN 0.792 nan 8.240 nan 0.000 0.452 162 L N 3.629 124.759 121.223 -0.155 0.000 2.381 162 L HA 0.742 5.096 4.340 0.023 0.000 0.274 162 L C -0.318 176.409 176.870 -0.239 0.000 0.988 162 L CA -0.279 54.422 54.840 -0.233 0.000 0.824 162 L CB 1.737 43.650 42.059 -0.244 0.000 1.263 162 L HN 0.899 nan 8.230 nan 0.000 0.410 163 T N -0.684 113.682 114.554 -0.313 0.000 2.896 163 T HA 0.563 4.927 4.350 0.023 0.000 0.297 163 T C -1.411 173.071 174.700 -0.365 0.000 1.108 163 T CA -0.616 61.343 62.100 -0.235 0.000 1.004 163 T CB 1.127 69.936 68.868 -0.098 0.000 1.159 163 T HN 0.480 nan 8.240 nan 0.000 0.499 164 W N 1.392 122.678 121.300 -0.024 0.000 2.429 164 W HA 0.536 5.179 4.660 -0.028 0.000 0.314 164 W C 0.299 176.812 176.519 -0.010 0.000 1.062 164 W CA -0.516 56.819 57.345 -0.018 0.000 1.211 164 W CB 0.746 30.191 29.460 -0.026 0.000 1.305 164 W HN 0.790 nan 8.180 nan 0.000 0.476 165 N N 2.593 121.417 118.700 0.206 0.000 2.705 165 N HA -0.249 4.505 4.740 0.023 0.000 0.255 165 N C 0.179 175.730 175.510 0.067 0.000 1.008 165 N CA 1.577 54.699 53.050 0.119 0.000 0.742 165 N CB -1.443 37.117 38.487 0.121 0.000 0.906 165 N HN 0.654 nan 8.380 nan 0.000 0.541 166 S N -2.689 113.028 115.700 0.028 0.000 3.473 166 S HA -0.214 4.270 4.470 0.023 0.000 0.339 166 S C 1.431 176.038 174.600 0.012 0.000 1.148 166 S CA 2.082 60.284 58.200 0.003 0.000 0.969 166 S CB -1.496 61.706 63.200 0.004 0.000 0.936 166 S HN 1.471 nan 8.310 nan 0.000 0.530 167 G N -0.680 108.141 108.800 0.034 0.000 2.238 167 G HA2 -0.298 3.676 3.960 0.023 0.000 0.217 167 G HA3 -0.298 3.676 3.960 0.023 0.000 0.217 167 G C 0.810 175.742 174.900 0.054 0.000 0.996 167 G CA 0.544 45.668 45.100 0.040 0.000 0.632 167 G HN 0.799 nan 8.290 nan 0.000 0.503 168 S N -0.522 115.213 115.700 0.058 0.000 2.462 168 S HA 0.053 4.537 4.470 0.023 0.000 0.243 168 S C 0.869 175.502 174.600 0.055 0.000 1.003 168 S CA 1.191 59.422 58.200 0.051 0.000 0.970 168 S CB -0.057 63.175 63.200 0.054 0.000 0.762 168 S HN 0.539 nan 8.310 nan 0.000 0.510 169 L N 0.611 121.884 121.223 0.083 0.000 2.377 169 L HA 0.313 4.667 4.340 0.023 0.000 0.270 169 L C -0.017 176.897 176.870 0.073 0.000 0.991 169 L CA -0.186 54.691 54.840 0.063 0.000 0.851 169 L CB 1.712 43.812 42.059 0.069 0.000 1.218 169 L HN 0.007 nan 8.230 nan 0.000 0.420 170 S N -0.309 115.405 115.700 0.022 0.000 2.575 170 S HA 0.133 4.617 4.470 0.023 0.000 0.230 170 S C 0.637 175.209 174.600 -0.048 0.000 1.062 170 S CA -0.288 57.916 58.200 0.008 0.000 0.913 170 S CB 0.574 63.776 63.200 0.004 0.000 0.837 170 S HN 0.562 nan 8.310 nan 0.000 0.487 171 S N 1.641 117.307 115.700 -0.057 0.000 2.546 171 S HA 0.406 4.890 4.470 0.023 0.000 0.290 171 S C 1.235 175.754 174.600 -0.136 0.000 1.290 171 S CA 0.564 58.713 58.200 -0.085 0.000 1.069 171 S CB 0.227 63.389 63.200 -0.064 0.000 0.846 171 S HN 0.797 nan 8.310 nan 0.000 0.495 172 G N 1.997 110.691 108.800 -0.176 0.000 2.305 172 G HA2 -0.219 3.755 3.960 0.023 0.000 0.287 172 G HA3 -0.219 3.755 3.960 0.023 0.000 0.287 172 G C -0.059 174.656 174.900 -0.308 0.000 1.036 172 G CA 0.035 44.990 45.100 -0.241 0.000 0.887 172 G HN 0.675 nan 8.290 nan 0.000 0.505 173 V N 1.854 121.587 119.914 -0.302 0.000 2.427 173 V HA 0.499 4.633 4.120 0.023 0.000 0.286 173 V C 0.026 175.902 176.094 -0.362 0.000 1.034 173 V CA -0.844 61.323 62.300 -0.221 0.000 0.893 173 V CB 1.551 33.371 31.823 -0.006 0.000 0.982 173 V HN 0.399 nan 8.190 nan 0.000 0.452 174 H N 2.457 121.483 119.070 -0.074 0.000 2.646 174 H HA 0.449 5.014 4.556 0.015 0.000 0.328 174 H C -0.416 174.717 175.328 -0.325 0.000 0.998 174 H CA -0.353 55.529 56.048 -0.277 0.000 1.225 174 H CB 1.936 31.507 29.762 -0.318 0.000 1.457 174 H HN 0.538 nan 8.280 nan 0.000 0.505 175 T N 5.036 119.448 114.554 -0.236 0.000 2.779 175 T HA 0.361 4.725 4.350 0.023 0.000 0.280 175 T C -0.007 174.534 174.700 -0.264 0.000 0.987 175 T CA -0.517 61.510 62.100 -0.122 0.000 0.966 175 T CB 0.324 69.192 68.868 0.001 0.000 0.933 175 T HN 0.173 nan 8.240 nan 0.000 0.442 176 F N 3.463 123.478 119.950 0.109 0.000 2.399 176 F HA 0.458 5.031 4.527 0.077 0.000 0.334 176 F C -1.890 173.959 175.800 0.081 0.000 1.097 176 F CA -2.689 55.363 58.000 0.086 0.000 1.076 176 F CB 0.399 39.445 39.000 0.077 0.000 1.162 176 F HN 0.314 nan 8.300 nan 0.000 0.495 177 P HA 0.159 nan 4.420 nan 0.000 0.268 177 P C -0.778 176.633 177.300 0.185 0.000 1.205 177 P CA -0.277 62.919 63.100 0.160 0.000 0.771 177 P CB 0.502 32.281 31.700 0.132 0.000 0.858 178 A N 2.756 125.675 122.820 0.165 0.000 2.445 178 A HA 0.475 4.809 4.320 0.023 0.000 0.242 178 A C 0.102 177.837 177.584 0.252 0.000 1.075 178 A CA -0.072 52.094 52.037 0.214 0.000 0.777 178 A CB -0.056 19.036 19.000 0.153 0.000 1.013 178 A HN 0.509 nan 8.150 nan 0.000 0.493 179 V N 1.652 121.714 119.914 0.246 0.000 2.841 179 V HA 0.685 4.819 4.120 0.023 0.000 0.310 179 V C -0.154 175.987 176.094 0.079 0.000 1.090 179 V CA -0.950 61.453 62.300 0.170 0.000 0.930 179 V CB 1.026 32.907 31.823 0.097 0.000 1.014 179 V HN 0.867 nan 8.190 nan 0.000 0.425 184 L N 0.091 121.155 121.223 -0.265 0.000 2.323 184 L HA 0.792 5.146 4.340 0.023 0.000 0.265 184 L C -0.690 176.023 176.870 -0.262 0.000 1.012 184 L CA -1.344 53.369 54.840 -0.212 0.000 0.820 184 L CB 1.890 43.899 42.059 -0.083 0.000 1.334 184 L HN 0.180 nan 8.230 nan 0.000 0.427 185 Y N -0.203 119.948 120.300 -0.249 0.000 2.320 185 Y HA 0.474 5.034 4.550 0.017 0.000 0.324 185 Y C 0.411 176.172 175.900 -0.231 0.000 1.190 185 Y CA -0.184 57.695 58.100 -0.367 0.000 1.215 185 Y CB 1.836 39.797 38.460 -0.831 0.000 1.221 185 Y HN 0.410 nan 8.280 nan 0.000 0.486 186 T N 3.658 118.304 114.554 0.154 0.000 2.900 186 T HA 0.639 5.003 4.350 0.023 0.000 0.295 186 T C -1.641 173.226 174.700 0.277 0.000 1.044 186 T CA -0.647 61.593 62.100 0.233 0.000 0.995 186 T CB 1.651 70.603 68.868 0.141 0.000 1.072 186 T HN 0.428 nan 8.240 nan 0.000 0.473 187 L N 2.194 123.583 121.223 0.277 0.000 2.424 187 L HA 0.834 5.188 4.340 0.023 0.000 0.258 187 L C -1.059 175.915 176.870 0.173 0.000 0.995 187 L CA -0.203 54.776 54.840 0.233 0.000 0.821 187 L CB 2.262 44.462 42.059 0.234 0.000 1.383 187 L HN 0.851 nan 8.230 nan 0.000 0.410 188 S N 1.118 116.948 115.700 0.217 0.000 2.546 188 S HA 0.862 5.346 4.470 0.023 0.000 0.274 188 S C -1.055 173.783 174.600 0.397 0.000 1.121 188 S CA -0.709 57.634 58.200 0.239 0.000 0.887 188 S CB 1.739 65.036 63.200 0.162 0.000 1.094 188 S HN 0.690 nan 8.310 nan 0.000 0.474 189 S N 0.895 116.830 115.700 0.392 0.000 2.541 189 S HA 0.810 5.294 4.470 0.023 0.000 0.280 189 S C -0.838 174.104 174.600 0.571 0.000 1.112 189 S CA -0.359 58.142 58.200 0.501 0.000 0.925 189 S CB 1.466 64.919 63.200 0.422 0.000 1.067 189 S HN 1.481 nan 8.310 nan 0.000 0.479 190 S N 2.505 118.483 115.700 0.462 0.000 2.532 190 S HA 0.843 5.326 4.470 0.023 0.000 0.301 190 S C -1.073 173.469 174.600 -0.098 0.000 1.083 190 S CA -0.676 57.650 58.200 0.209 0.000 1.025 190 S CB 1.592 64.954 63.200 0.270 0.000 1.056 190 S HN 0.868 nan 8.310 nan 0.000 0.494 191 V N 2.318 121.953 119.914 -0.465 0.000 2.638 191 V HA 0.668 4.802 4.120 0.023 0.000 0.306 191 V C -0.969 174.865 176.094 -0.433 0.000 1.052 191 V CA -0.185 61.718 62.300 -0.662 0.000 0.885 191 V CB 2.296 33.251 31.823 -1.446 0.000 0.999 191 V HN 1.137 nan 8.190 nan 0.000 0.424 192 T N 6.217 120.597 114.554 -0.290 0.000 2.809 192 T HA 0.576 4.940 4.350 0.023 0.000 0.296 192 T C -0.437 174.163 174.700 -0.167 0.000 1.015 192 T CA -0.315 61.668 62.100 -0.194 0.000 0.954 192 T CB 1.163 69.970 68.868 -0.102 0.000 0.950 192 T HN 0.887 nan 8.240 nan 0.000 0.450 193 V N 1.100 120.922 119.914 -0.153 0.000 2.919 193 V HA 0.854 4.987 4.120 0.023 0.000 0.316 193 V C 0.561 176.635 176.094 -0.033 0.000 1.077 193 V CA -1.150 61.095 62.300 -0.091 0.000 0.977 193 V CB 1.350 33.123 31.823 -0.083 0.000 1.039 193 V HN 0.887 nan 8.190 nan 0.000 0.441 194 T N 0.730 115.279 114.554 -0.009 0.000 2.946 194 T HA 0.049 4.413 4.350 0.023 0.000 0.311 194 T C 1.143 175.868 174.700 0.043 0.000 1.063 194 T CA 0.737 62.844 62.100 0.012 0.000 1.139 194 T CB 0.596 69.472 68.868 0.012 0.000 0.994 194 T HN 0.946 nan 8.240 nan 0.000 0.547 195 S N 1.971 117.697 115.700 0.044 0.000 2.465 195 S HA -0.105 4.379 4.470 0.023 0.000 0.241 195 S C 2.228 176.876 174.600 0.079 0.000 1.000 195 S CA 1.144 59.387 58.200 0.071 0.000 0.964 195 S CB -0.475 62.756 63.200 0.053 0.000 0.763 195 S HN 0.992 nan 8.310 nan 0.000 0.512 196 S N 0.720 116.454 115.700 0.057 0.000 2.486 196 S HA -0.028 4.456 4.470 0.023 0.000 0.220 196 S C 1.761 176.393 174.600 0.054 0.000 1.011 196 S CA 0.832 59.058 58.200 0.043 0.000 0.921 196 S CB -0.643 62.572 63.200 0.025 0.000 0.785 196 S HN 0.444 nan 8.310 nan 0.000 0.517 197 T N 0.105 114.706 114.554 0.079 0.000 2.684 197 T HA -0.074 4.290 4.350 0.023 0.000 0.267 197 T C 0.192 174.985 174.700 0.154 0.000 1.036 197 T CA 1.226 63.385 62.100 0.098 0.000 1.148 197 T CB -0.376 68.550 68.868 0.098 0.000 0.863 197 T HN 0.684 nan 8.240 nan 0.000 0.436 198 W N 1.917 123.208 121.300 -0.015 0.000 2.666 198 W HA 0.469 5.159 4.660 0.050 0.000 0.334 198 W C -2.422 174.094 176.519 -0.006 0.000 1.051 198 W CA -2.380 54.959 57.345 -0.010 0.000 1.224 198 W CB 1.630 31.078 29.460 -0.020 0.000 1.405 198 W HN -0.125 nan 8.180 nan 0.000 0.513 199 P HA -0.095 nan 4.420 nan 0.000 0.231 199 P C 1.626 178.618 177.300 -0.514 0.000 1.168 199 P CA 1.594 63.918 63.100 -1.293 0.000 0.779 199 P CB 0.186 31.147 31.700 -1.232 0.000 0.844 200 S N 0.170 115.719 115.700 -0.251 0.000 2.427 200 S HA -0.252 4.232 4.470 0.023 0.000 0.231 200 S C 1.075 175.637 174.600 -0.063 0.000 1.045 200 S CA 0.974 59.099 58.200 -0.125 0.000 1.154 200 S CB -1.662 61.498 63.200 -0.068 0.000 1.093 200 S HN 0.221 nan 8.310 nan 0.000 0.422 201 Q N 1.856 121.656 119.800 -0.001 0.000 2.337 201 Q HA 0.383 4.737 4.340 0.023 0.000 0.270 201 Q C 0.030 176.090 176.000 0.100 0.000 1.002 201 Q CA -0.207 55.624 55.803 0.048 0.000 0.888 201 Q CB 0.753 29.532 28.738 0.068 0.000 1.222 201 Q HN 0.525 nan 8.270 nan 0.000 0.400 202 S N 2.792 118.551 115.700 0.098 0.000 2.562 202 S HA 0.269 4.753 4.470 0.023 0.000 0.281 202 S C -0.301 174.429 174.600 0.217 0.000 1.333 202 S CA -0.359 57.932 58.200 0.151 0.000 1.052 202 S CB 0.263 63.526 63.200 0.105 0.000 0.884 202 S HN 0.477 nan 8.310 nan 0.000 0.506 203 I N 3.814 124.564 120.570 0.301 0.000 2.447 203 I HA 0.288 4.471 4.170 0.023 0.000 0.287 203 I C -0.498 175.785 176.117 0.276 0.000 1.023 203 I CA -0.456 61.001 61.300 0.262 0.000 1.083 203 I CB 2.301 40.414 38.000 0.189 0.000 1.245 203 I HN 0.542 nan 8.210 nan 0.000 0.434 204 T N 4.182 118.891 114.554 0.259 0.000 2.841 204 T HA 0.213 4.577 4.350 0.023 0.000 0.283 204 T C -0.713 174.094 174.700 0.178 0.000 1.000 204 T CA -0.388 61.835 62.100 0.204 0.000 0.977 204 T CB 1.811 70.748 68.868 0.116 0.000 0.979 204 T HN 0.608 nan 8.240 nan 0.000 0.446 205 c N 4.350 122.964 118.600 0.024 0.000 2.325 205 c HA 0.504 5.088 4.570 0.023 0.000 0.347 205 c C -0.124 173.801 174.090 -0.274 0.000 1.263 205 c CA -0.746 55.359 56.329 -0.374 0.000 1.806 205 c CB -1.818 40.419 42.510 -0.454 0.000 2.405 205 c HN 0.903 nan 8.230 nan 0.000 0.537 206 N N 4.068 122.577 118.700 -0.318 0.000 2.446 206 N HA 0.589 5.343 4.740 0.023 0.000 0.265 206 N C -1.261 174.109 175.510 -0.233 0.000 0.975 206 N CA -0.447 52.480 53.050 -0.205 0.000 0.928 206 N CB 1.734 40.138 38.487 -0.139 0.000 1.160 206 N HN 0.436 nan 8.380 nan 0.000 0.495 207 V N 1.137 120.936 119.914 -0.192 0.000 2.531 207 V HA 0.820 4.954 4.120 0.023 0.000 0.301 207 V C -0.415 175.593 176.094 -0.143 0.000 1.034 207 V CA -0.807 61.376 62.300 -0.195 0.000 0.865 207 V CB 1.502 33.190 31.823 -0.225 0.000 0.995 207 V HN 0.762 nan 8.190 nan 0.000 0.424 208 A N 2.864 125.605 122.820 -0.131 0.000 2.350 208 A HA 0.744 5.078 4.320 0.023 0.000 0.324 208 A C -0.616 176.929 177.584 -0.065 0.000 1.118 208 A CA -0.481 51.502 52.037 -0.090 0.000 0.783 208 A CB 0.973 19.922 19.000 -0.086 0.000 1.236 208 A HN 0.985 nan 8.150 nan 0.000 0.457 209 H N 4.702 123.685 119.070 -0.146 0.000 2.569 209 H HA 0.239 4.810 4.556 0.026 0.000 0.247 209 H C -2.049 173.231 175.328 -0.079 0.000 1.346 209 H CA -1.797 54.168 56.048 -0.138 0.000 1.502 209 H CB 1.382 31.054 29.762 -0.150 0.000 1.512 209 H HN 0.448 nan 8.280 nan 0.000 0.502 210 P HA -0.249 nan 4.420 nan 0.000 0.220 210 P C 1.399 178.521 177.300 -0.297 0.000 1.155 210 P CA 1.937 64.895 63.100 -0.237 0.000 0.880 210 P CB 0.117 31.699 31.700 -0.197 0.000 0.790 211 A N 0.111 122.607 122.820 -0.540 0.000 2.024 211 A HA -0.141 4.193 4.320 0.023 0.000 0.220 211 A C 2.153 179.638 177.584 -0.165 0.000 1.164 211 A CA 2.284 54.105 52.037 -0.359 0.000 0.643 211 A CB -1.117 17.648 19.000 -0.392 0.000 0.806 211 A HN 0.437 nan 8.150 nan 0.000 0.451 212 S N -2.817 112.817 115.700 -0.110 0.000 2.629 212 S HA 0.323 4.807 4.470 0.023 0.000 0.236 212 S C 0.524 175.143 174.600 0.032 0.000 1.010 212 S CA 0.787 59.025 58.200 0.063 0.000 0.981 212 S CB -0.134 63.211 63.200 0.242 0.000 0.919 212 S HN 0.889 nan 8.310 nan 0.000 0.514 213 S N 0.215 115.902 115.700 -0.022 0.000 3.490 213 S HA -0.148 4.336 4.470 0.023 0.000 0.301 213 S C 0.255 174.853 174.600 -0.005 0.000 1.233 213 S CA 0.993 59.180 58.200 -0.021 0.000 0.914 213 S CB -2.578 60.616 63.200 -0.011 0.000 1.047 213 S HN 0.711 nan 8.310 nan 0.000 0.602 214 T N 2.464 117.029 114.554 0.019 0.000 2.814 214 T HA 0.432 4.796 4.350 0.023 0.000 0.297 214 T C -0.096 174.595 174.700 -0.016 0.000 0.956 214 T CA 0.122 62.233 62.100 0.018 0.000 1.123 214 T CB 1.004 69.908 68.868 0.059 0.000 0.902 214 T HN 0.278 nan 8.240 nan 0.000 0.528 215 K N 3.374 123.757 120.400 -0.029 0.000 2.482 215 K HA 0.686 5.020 4.320 0.023 0.000 0.251 215 K C -1.494 175.078 176.600 -0.048 0.000 0.936 215 K CA -0.706 55.554 56.287 -0.046 0.000 0.791 215 K CB 1.783 34.257 32.500 -0.043 0.000 1.213 215 K HN 0.471 nan 8.250 nan 0.000 0.428 216 V N 3.327 123.200 119.914 -0.067 0.000 2.686 216 V HA 0.492 4.626 4.120 0.023 0.000 0.306 216 V C -1.264 174.788 176.094 -0.071 0.000 1.065 216 V CA -0.956 61.306 62.300 -0.063 0.000 0.894 216 V CB 2.326 34.101 31.823 -0.079 0.000 1.004 216 V HN 0.933 nan 8.190 nan 0.000 0.424 217 D N 4.088 124.461 120.400 -0.045 0.000 2.440 217 D HA 0.363 5.017 4.640 0.023 0.000 0.239 217 D C -0.438 175.855 176.300 -0.012 0.000 1.084 217 D CA -0.484 53.494 54.000 -0.038 0.000 0.843 217 D CB 1.906 42.695 40.800 -0.018 0.000 1.097 217 D HN 0.222 nan 8.370 nan 0.000 0.531 218 K N 2.027 122.418 120.400 -0.016 0.000 2.316 218 K HA 0.187 4.521 4.320 0.023 0.000 0.267 218 K C 0.110 176.758 176.600 0.080 0.000 1.025 218 K CA -0.550 55.756 56.287 0.032 0.000 0.896 218 K CB 2.195 34.714 32.500 0.032 0.000 1.124 218 K HN 0.268 nan 8.250 nan 0.000 0.451 219 K N 3.978 124.438 120.400 0.101 0.000 2.412 219 K HA 0.100 4.434 4.320 0.023 0.000 0.281 219 K C 0.019 176.732 176.600 0.187 0.000 1.027 219 K CA -0.372 56.004 56.287 0.148 0.000 0.989 219 K CB 0.509 33.086 32.500 0.128 0.000 0.935 219 K HN 0.373 nan 8.250 nan 0.000 0.475 220 I N 4.002 124.725 120.570 0.255 0.000 2.337 220 I HA 0.125 4.309 4.170 0.023 0.000 0.291 220 I C 0.088 176.453 176.117 0.413 0.000 1.046 220 I CA -0.152 61.319 61.300 0.284 0.000 1.324 220 I CB 0.681 38.801 38.000 0.201 0.000 1.409 220 I HN 0.652 nan 8.210 nan 0.000 0.494 221 E N 8.837 129.229 120.200 0.320 0.000 2.156 221 E HA 0.432 4.795 4.350 0.023 0.000 0.279 221 E C -2.275 174.510 176.600 0.309 0.000 0.965 221 E CA -1.776 54.782 56.400 0.263 0.000 0.789 221 E CB 1.161 30.950 29.700 0.149 0.000 1.098 221 E HN 0.347 nan 8.360 nan 0.000 0.397 222 P HA 0.031 nan 4.420 nan 0.000 0.268 222 P C -0.739 176.615 177.300 0.089 0.000 1.205 222 P CA 0.067 63.216 63.100 0.083 0.000 0.771 222 P CB 0.590 32.113 31.700 -0.295 0.000 0.858 223 R N 1.009 121.581 120.500 0.120 0.000 2.438 223 R HA 0.475 4.828 4.340 0.023 0.000 0.287 223 R C 1.054 177.374 176.300 0.033 0.000 1.077 223 R CA 0.110 56.257 56.100 0.077 0.000 1.034 223 R CB 0.545 30.896 30.300 0.085 0.000 0.993 223 R HN 0.627 nan 8.270 nan 0.000 0.459 224 G N 1.742 110.555 108.800 0.023 0.000 2.753 224 G HA2 0.331 4.305 3.960 0.023 0.000 0.285 224 G HA3 0.331 4.305 3.960 0.023 0.000 0.285 224 G C -1.678 173.228 174.900 0.010 0.000 1.344 224 G CA -0.870 44.235 45.100 0.007 0.000 1.050 224 G HN 0.504 nan 8.290 nan 0.000 0.532 225 P HA 0.195 nan 4.420 nan 0.000 0.255 225 P C 0.122 177.426 177.300 0.006 0.000 1.301 225 P CA 0.408 63.512 63.100 0.005 0.000 0.817 225 P CB 0.441 32.142 31.700 0.002 0.000 1.259 226 T N 0.000 114.559 114.554 0.008 0.000 3.816 226 T HA 0.000 4.364 4.350 0.023 0.000 0.228 226 T CA 0.000 62.105 62.100 0.008 0.000 1.349 226 T CB 0.000 68.871 68.868 0.005 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658