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 1z0a_1_D DATA FIRST_RESID 3 DATA SEQUENCE YAYLFKYIII GDTGVGKSCL LLQFTDXXXX XXXXLTIGVE FGARMITIDG DATA SEQUENCE KQIKLQIWDT AGQESFRSIT RSYYRGAAGA LLVYDITRRD TFNHLTTWLE DATA SEQUENCE DARQHSNSNM VIMLIGNKSD LESRREVKKE EGEAFAREXX LIFMETSAKT DATA SEQUENCE ASNVEEAFIN TAKEIYEK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.843 175.900 -0.096 0.000 1.272 3 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 3 Y CB 0.000 38.417 38.460 -0.072 0.000 1.050 4 A N 1.299 124.176 122.820 0.096 0.000 2.030 4 A HA 0.384 4.704 4.320 -0.000 0.000 0.215 4 A C -0.525 176.900 177.584 -0.264 0.000 1.164 4 A CA 0.972 52.953 52.037 -0.093 0.000 0.697 4 A CB -0.140 18.847 19.000 -0.021 0.000 0.827 4 A HN 0.664 nan 8.150 nan 0.000 0.457 5 Y N -2.225 118.156 120.300 0.135 0.000 2.524 5 Y HA 0.586 5.136 4.550 -0.000 0.000 0.347 5 Y C -0.824 174.924 175.900 -0.253 0.000 1.005 5 Y CA -1.096 56.991 58.100 -0.021 0.000 1.025 5 Y CB 1.975 40.312 38.460 -0.205 0.000 1.275 5 Y HN 0.066 nan 8.280 nan 0.000 0.460 6 L N 3.418 124.605 121.223 -0.059 0.000 2.343 6 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 6 L C -2.091 174.851 176.870 0.120 0.000 0.996 6 L CA -0.492 54.202 54.840 -0.242 0.000 0.831 6 L CB 0.383 42.257 42.059 -0.308 0.000 1.232 6 L HN 0.351 nan 8.230 nan 0.000 0.413 7 F N 4.006 123.983 119.950 0.045 0.000 2.411 7 F HA 0.471 4.998 4.527 -0.000 0.000 0.352 7 F C 0.298 176.184 175.800 0.143 0.000 1.123 7 F CA -1.055 57.026 58.000 0.134 0.000 1.044 7 F CB 1.440 40.585 39.000 0.242 0.000 1.135 7 F HN 0.438 nan 8.300 nan 0.000 0.461 8 K N 3.749 124.338 120.400 0.314 0.000 2.258 8 K HA 0.331 4.651 4.320 -0.000 0.000 0.284 8 K C -1.570 175.217 176.600 0.312 0.000 1.051 8 K CA -0.218 56.195 56.287 0.209 0.000 0.923 8 K CB 0.492 32.969 32.500 -0.039 0.000 1.046 8 K HN 0.414 nan 8.250 nan 0.000 0.474 9 Y N 3.959 124.296 120.300 0.062 0.000 2.420 9 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 9 Y C 0.336 176.222 175.900 -0.023 0.000 1.094 9 Y CA -1.490 56.624 58.100 0.023 0.000 1.126 9 Y CB 1.236 39.770 38.460 0.124 0.000 1.217 9 Y HN 0.469 nan 8.280 nan 0.000 0.462 10 I N 1.191 121.773 120.570 0.019 0.000 2.646 10 I HA 0.694 4.863 4.170 -0.000 0.000 0.299 10 I C -1.101 175.062 176.117 0.076 0.000 1.036 10 I CA -1.002 60.266 61.300 -0.053 0.000 1.074 10 I CB 2.290 40.077 38.000 -0.356 0.000 1.258 10 I HN 0.346 nan 8.210 nan 0.000 0.430 11 I N 6.000 126.680 120.570 0.183 0.000 2.404 11 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 11 I C -0.287 175.871 176.117 0.069 0.000 0.992 11 I CA -0.755 60.605 61.300 0.100 0.000 1.149 11 I CB 1.720 39.788 38.000 0.114 0.000 1.315 11 I HN 0.609 nan 8.210 nan 0.000 0.446 12 I N 2.178 122.686 120.570 -0.104 0.000 2.865 12 I HA 1.059 5.229 4.170 -0.000 0.000 0.302 12 I C -0.161 175.540 176.117 -0.693 0.000 1.140 12 I CA -0.677 60.410 61.300 -0.356 0.000 1.021 12 I CB 2.435 40.320 38.000 -0.192 0.000 1.233 12 I HN 0.717 nan 8.210 nan 0.000 0.427 13 G N 2.125 110.084 108.800 -1.402 0.000 2.333 13 G HA2 0.088 4.047 3.960 -0.000 0.000 0.330 13 G HA3 0.088 4.047 3.960 -0.000 0.000 0.330 13 G C -1.691 172.857 174.900 -0.588 0.000 1.465 13 G CA -0.984 43.382 45.100 -1.223 0.000 0.996 13 G HN 0.769 nan 8.290 nan 0.000 0.655 14 D N 0.567 120.965 120.400 -0.003 0.000 2.406 14 D HA 0.375 5.015 4.640 -0.000 0.000 0.234 14 D C 1.361 177.734 176.300 0.121 0.000 1.196 14 D CA 0.819 54.990 54.000 0.284 0.000 0.881 14 D CB 0.323 41.301 40.800 0.296 0.000 1.205 14 D HN 0.450 nan 8.370 nan 0.000 0.453 15 T N 0.522 115.161 114.554 0.142 0.000 2.937 15 T HA 0.365 4.715 4.350 -0.000 0.000 0.316 15 T C 1.513 176.252 174.700 0.065 0.000 1.079 15 T CA 0.658 62.807 62.100 0.082 0.000 1.131 15 T CB 0.658 69.573 68.868 0.079 0.000 1.000 15 T HN 0.594 nan 8.240 nan 0.000 0.549 16 G N 1.347 110.172 108.800 0.042 0.000 2.245 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 16 G C 1.170 176.091 174.900 0.035 0.000 0.985 16 G CA 0.352 45.474 45.100 0.038 0.000 0.625 16 G HN 0.660 nan 8.290 nan 0.000 0.536 17 V N 0.441 120.376 119.914 0.035 0.000 2.688 17 V HA 0.287 4.407 4.120 -0.000 0.000 0.256 17 V C 2.294 178.387 176.094 -0.001 0.000 1.084 17 V CA 3.388 65.704 62.300 0.027 0.000 1.103 17 V CB -0.163 31.671 31.823 0.019 0.000 0.688 17 V HN 2.160 nan 8.190 nan 0.000 0.480 18 G N -1.369 107.430 108.800 -0.001 0.000 2.198 18 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.156 18 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.156 18 G C 0.726 175.631 174.900 0.009 0.000 1.012 18 G CA 0.301 45.401 45.100 0.001 0.000 0.692 18 G HN 0.409 nan 8.290 nan 0.000 0.492 19 K N 0.629 121.030 120.400 0.001 0.000 2.044 19 K HA -0.079 4.241 4.320 -0.000 0.000 0.210 19 K C 2.561 179.197 176.600 0.060 0.000 1.049 19 K CA 1.704 58.004 56.287 0.021 0.000 0.927 19 K CB -0.258 32.241 32.500 -0.002 0.000 0.713 19 K HN 0.281 nan 8.250 nan 0.000 0.443 20 S N 0.301 116.027 115.700 0.043 0.000 2.406 20 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 20 S C 2.089 176.720 174.600 0.052 0.000 1.020 20 S CA 0.835 59.062 58.200 0.046 0.000 0.965 20 S CB -0.220 62.993 63.200 0.023 0.000 0.798 20 S HN 0.384 nan 8.310 nan 0.000 0.488 21 C N 1.067 120.394 119.300 0.046 0.000 2.440 21 C HA 0.130 4.590 4.460 -0.000 0.000 0.278 21 C C 2.456 177.494 174.990 0.081 0.000 1.295 21 C CA 0.237 59.284 59.018 0.048 0.000 1.738 21 C CB -1.500 26.261 27.740 0.034 0.000 1.987 21 C HN 0.555 nan 8.230 nan 0.000 0.492 22 L N 0.280 121.568 121.223 0.107 0.000 2.012 22 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 22 L C 2.573 179.597 176.870 0.258 0.000 1.073 22 L CA 1.224 56.180 54.840 0.194 0.000 0.748 22 L CB -0.695 41.476 42.059 0.187 0.000 0.891 22 L HN 0.328 nan 8.230 nan 0.000 0.431 23 L N -0.301 121.049 121.223 0.211 0.000 2.012 23 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 23 L C 2.344 179.266 176.870 0.086 0.000 1.073 23 L CA 1.673 56.615 54.840 0.169 0.000 0.748 23 L CB -0.457 41.689 42.059 0.146 0.000 0.891 23 L HN 0.123 nan 8.230 nan 0.000 0.431 24 L N -0.432 120.828 121.223 0.063 0.000 2.056 24 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 24 L C 2.776 179.651 176.870 0.009 0.000 1.078 24 L CA 2.509 57.362 54.840 0.022 0.000 0.749 24 L CB -1.264 40.805 42.059 0.016 0.000 0.901 24 L HN 0.486 nan 8.230 nan 0.000 0.433 25 Q N -0.924 118.902 119.800 0.044 0.000 2.061 25 Q HA -0.297 4.042 4.340 -0.000 0.000 0.204 25 Q C 2.234 178.247 176.000 0.021 0.000 0.984 25 Q CA 2.304 58.132 55.803 0.041 0.000 0.846 25 Q CB -1.709 27.078 28.738 0.081 0.000 0.902 25 Q HN 0.653 nan 8.270 nan 0.000 0.421 26 F N 1.861 121.723 119.950 -0.145 0.000 2.113 26 F HA -0.121 4.405 4.527 -0.000 0.000 0.297 26 F C 2.581 178.212 175.800 -0.281 0.000 1.103 26 F CA 2.757 60.569 58.000 -0.313 0.000 1.248 26 F CB -0.256 38.221 39.000 -0.871 0.000 0.999 26 F HN 0.373 nan 8.300 nan 0.000 0.475 27 T N -3.364 111.019 114.554 -0.285 0.000 3.009 27 T HA 0.093 4.443 4.350 -0.000 0.000 0.258 27 T C 0.536 175.093 174.700 -0.239 0.000 1.063 27 T CA 0.402 62.306 62.100 -0.326 0.000 1.139 27 T CB -0.309 68.478 68.868 -0.135 0.000 0.890 27 T HN 0.283 nan 8.240 nan 0.000 0.471 38 T N 1.506 116.044 114.554 -0.026 0.000 3.051 38 T HA 0.408 4.757 4.350 -0.000 0.000 0.255 38 T C 0.458 175.144 174.700 -0.023 0.000 1.085 38 T CA 0.620 62.708 62.100 -0.019 0.000 1.109 38 T CB 0.309 69.169 68.868 -0.013 0.000 0.921 38 T HN 0.322 nan 8.240 nan 0.000 0.488 39 I N -0.180 120.371 120.570 -0.033 0.000 2.918 39 I HA 0.635 4.804 4.170 -0.000 0.000 0.301 39 I C 0.008 176.093 176.117 -0.053 0.000 1.312 39 I CA 0.568 61.846 61.300 -0.036 0.000 1.007 39 I CB 1.509 39.494 38.000 -0.024 0.000 1.281 39 I HN 0.634 nan 8.210 nan 0.000 0.440 40 G N 3.382 112.147 108.800 -0.058 0.000 2.610 40 G HA2 0.133 4.093 3.960 -0.000 0.000 0.304 40 G HA3 0.133 4.093 3.960 -0.000 0.000 0.304 40 G C -1.740 173.092 174.900 -0.114 0.000 1.309 40 G CA -0.462 44.592 45.100 -0.077 0.000 0.906 40 G HN 1.037 nan 8.290 nan 0.000 0.521 41 V N 1.531 121.333 119.914 -0.188 0.000 2.495 41 V HA 0.658 4.777 4.120 -0.000 0.000 0.298 41 V C 0.296 176.029 176.094 -0.601 0.000 1.031 41 V CA 0.108 62.232 62.300 -0.293 0.000 0.871 41 V CB 1.466 33.137 31.823 -0.253 0.000 0.988 41 V HN 1.067 nan 8.190 nan 0.000 0.432 42 E N 4.452 124.335 120.200 -0.529 0.000 2.227 42 E HA 0.781 5.131 4.350 -0.000 0.000 0.268 42 E C -1.765 174.441 176.600 -0.657 0.000 0.907 42 E CA -0.670 55.342 56.400 -0.646 0.000 0.786 42 E CB 2.382 31.916 29.700 -0.277 0.000 1.191 42 E HN 0.421 nan 8.360 nan 0.000 0.411 43 F N -0.123 119.712 119.950 -0.192 0.000 2.569 43 F HA 0.692 5.218 4.527 -0.000 0.000 0.312 43 F C 0.095 175.839 175.800 -0.094 0.000 1.109 43 F CA -1.226 56.666 58.000 -0.180 0.000 0.919 43 F CB 1.386 40.146 39.000 -0.399 0.000 1.211 43 F HN 0.605 nan 8.300 nan 0.000 0.446 44 G N 0.195 109.096 108.800 0.168 0.000 2.461 44 G HA2 0.776 4.735 3.960 -0.000 0.000 0.329 44 G HA3 0.776 4.735 3.960 -0.000 0.000 0.329 44 G C -1.636 173.306 174.900 0.071 0.000 1.170 44 G CA -0.866 44.287 45.100 0.089 0.000 0.935 44 G HN 1.039 nan 8.290 nan 0.000 0.492 45 A N 0.605 123.433 122.820 0.013 0.000 2.401 45 A HA 0.917 5.237 4.320 -0.000 0.000 0.310 45 A C -0.302 177.249 177.584 -0.056 0.000 1.075 45 A CA -0.760 51.266 52.037 -0.019 0.000 0.746 45 A CB 1.820 20.798 19.000 -0.037 0.000 1.277 45 A HN 0.755 nan 8.150 nan 0.000 0.425 46 R N 1.968 122.435 120.500 -0.055 0.000 2.566 46 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 46 R C -1.387 174.871 176.300 -0.071 0.000 1.071 46 R CA -0.706 55.331 56.100 -0.104 0.000 0.915 46 R CB 1.360 31.514 30.300 -0.244 0.000 1.228 46 R HN 0.749 nan 8.270 nan 0.000 0.449 47 M N 5.971 125.524 119.600 -0.079 0.000 2.180 47 M HA 0.368 4.848 4.480 -0.000 0.000 0.358 47 M C 0.140 176.414 176.300 -0.044 0.000 1.233 47 M CA -0.280 54.988 55.300 -0.054 0.000 1.114 47 M CB 0.532 33.112 32.600 -0.033 0.000 1.594 47 M HN 0.587 nan 8.290 nan 0.000 0.467 48 I N -0.896 119.659 120.570 -0.025 0.000 3.239 48 I HA 0.745 4.914 4.170 -0.000 0.000 0.314 48 I C -0.733 175.370 176.117 -0.024 0.000 1.126 48 I CA -0.734 60.564 61.300 -0.004 0.000 0.973 48 I CB 2.589 40.626 38.000 0.061 0.000 1.252 48 I HN 0.414 nan 8.210 nan 0.000 0.463 49 T N 4.374 118.915 114.554 -0.021 0.000 2.809 49 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 49 T C -0.463 174.200 174.700 -0.060 0.000 0.992 49 T CA -0.265 61.807 62.100 -0.046 0.000 0.957 49 T CB 1.140 69.989 68.868 -0.032 0.000 0.942 49 T HN 0.308 nan 8.240 nan 0.000 0.439 50 I N 2.825 123.311 120.570 -0.140 0.000 2.447 50 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 50 I C -0.363 175.580 176.117 -0.289 0.000 1.023 50 I CA -0.561 60.626 61.300 -0.189 0.000 1.083 50 I CB 1.671 39.527 38.000 -0.240 0.000 1.245 50 I HN 0.656 nan 8.210 nan 0.000 0.434 51 D N 5.026 125.345 120.400 -0.135 0.000 2.686 51 D HA -0.184 4.456 4.640 -0.000 0.000 0.235 51 D C 1.261 177.529 176.300 -0.052 0.000 1.160 51 D CA 1.637 55.601 54.000 -0.061 0.000 0.645 51 D CB -1.074 39.739 40.800 0.021 0.000 1.039 51 D HN 1.133 nan 8.370 nan 0.000 0.423 52 G N -1.016 107.754 108.800 -0.049 0.000 2.168 52 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 52 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 52 G C 0.139 175.023 174.900 -0.026 0.000 0.997 52 G CA 0.707 45.794 45.100 -0.022 0.000 0.708 52 G HN 0.394 nan 8.290 nan 0.000 0.520 53 K N 0.236 120.584 120.400 -0.087 0.000 2.221 53 K HA 0.471 4.791 4.320 -0.000 0.000 0.258 53 K C 0.040 176.603 176.600 -0.062 0.000 0.944 53 K CA -0.812 55.442 56.287 -0.054 0.000 0.823 53 K CB 1.425 33.881 32.500 -0.072 0.000 1.113 53 K HN 0.146 nan 8.250 nan 0.000 0.431 54 Q N 2.263 122.060 119.800 -0.005 0.000 2.293 54 Q HA 0.345 4.685 4.340 -0.000 0.000 0.263 54 Q C -0.063 175.947 176.000 0.017 0.000 1.002 54 Q CA 0.117 55.923 55.803 0.005 0.000 0.910 54 Q CB 0.587 29.344 28.738 0.031 0.000 1.185 54 Q HN 0.500 nan 8.270 nan 0.000 0.401 55 I N 2.106 122.642 120.570 -0.057 0.000 2.436 55 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 55 I C 0.129 176.140 176.117 -0.177 0.000 1.010 55 I CA -0.688 60.510 61.300 -0.170 0.000 1.098 55 I CB 1.893 39.695 38.000 -0.329 0.000 1.266 55 I HN 0.235 nan 8.210 nan 0.000 0.434 56 K N 7.181 127.409 120.400 -0.288 0.000 2.258 56 K HA 0.524 4.844 4.320 -0.000 0.000 0.284 56 K C -1.129 175.321 176.600 -0.251 0.000 1.051 56 K CA -0.467 55.629 56.287 -0.319 0.000 0.923 56 K CB 0.809 32.928 32.500 -0.635 0.000 1.046 56 K HN 0.562 nan 8.250 nan 0.000 0.474 57 L N 4.725 125.864 121.223 -0.141 0.000 2.272 57 L HA 0.279 4.619 4.340 -0.000 0.000 0.289 57 L C -0.092 176.739 176.870 -0.065 0.000 1.032 57 L CA -0.541 54.229 54.840 -0.116 0.000 0.810 57 L CB 1.459 43.393 42.059 -0.209 0.000 1.205 57 L HN 0.643 nan 8.230 nan 0.000 0.422 58 Q N 4.680 124.489 119.800 0.015 0.000 2.372 58 Q HA 0.511 4.851 4.340 -0.000 0.000 0.259 58 Q C -1.239 174.932 176.000 0.284 0.000 0.993 58 Q CA -0.543 55.325 55.803 0.108 0.000 0.854 58 Q CB 1.164 29.968 28.738 0.111 0.000 1.231 58 Q HN 0.601 nan 8.270 nan 0.000 0.462 59 I N 3.987 124.726 120.570 0.282 0.000 2.330 59 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 59 I C -0.932 175.476 176.117 0.485 0.000 1.001 59 I CA -0.587 60.945 61.300 0.387 0.000 1.193 59 I CB 0.659 38.829 38.000 0.284 0.000 1.345 59 I HN 0.537 nan 8.210 nan 0.000 0.461 60 W N 4.864 126.285 121.300 0.201 0.000 2.365 60 W HA 0.434 5.094 4.660 -0.001 0.000 0.316 60 W C -0.079 176.574 176.519 0.223 0.000 1.164 60 W CA -0.301 57.167 57.345 0.206 0.000 1.204 60 W CB 0.746 30.178 29.460 -0.047 0.000 1.213 60 W HN 0.309 nan 8.180 nan 0.000 0.539 61 D N 1.208 121.845 120.400 0.395 0.000 2.696 61 D HA 0.174 4.814 4.640 -0.000 0.000 0.251 61 D C -0.944 175.487 176.300 0.218 0.000 1.188 61 D CA -0.438 53.748 54.000 0.311 0.000 0.876 61 D CB 1.583 42.471 40.800 0.146 0.000 1.334 61 D HN 0.119 nan 8.370 nan 0.000 0.540 62 T N 2.322 116.942 114.554 0.110 0.000 2.743 62 T HA 0.650 4.999 4.350 -0.000 0.000 0.293 62 T C -0.129 174.515 174.700 -0.094 0.000 0.945 62 T CA -0.450 61.570 62.100 -0.134 0.000 1.030 62 T CB 0.230 68.759 68.868 -0.565 0.000 0.912 62 T HN 0.416 nan 8.240 nan 0.000 0.483 63 A N 3.457 126.233 122.820 -0.073 0.000 2.388 63 A HA 0.611 4.930 4.320 -0.000 0.000 0.257 63 A C 1.431 178.990 177.584 -0.041 0.000 1.095 63 A CA 0.094 52.102 52.037 -0.049 0.000 0.791 63 A CB -0.377 18.593 19.000 -0.051 0.000 1.029 63 A HN 1.948 nan 8.150 nan 0.000 0.489 64 G N -0.374 108.415 108.800 -0.017 0.000 2.225 64 G HA2 0.145 4.104 3.960 -0.000 0.000 0.264 64 G HA3 0.145 4.104 3.960 -0.000 0.000 0.264 64 G C 0.340 175.248 174.900 0.014 0.000 1.060 64 G CA 0.871 45.970 45.100 -0.001 0.000 0.833 64 G HN 1.934 nan 8.290 nan 0.000 0.498 65 Q N -1.309 118.505 119.800 0.023 0.000 2.452 65 Q HA 0.722 5.062 4.340 -0.000 0.000 0.230 65 Q C 1.026 177.139 176.000 0.188 0.000 1.180 65 Q CA 1.386 57.239 55.803 0.083 0.000 0.914 65 Q CB -0.373 28.385 28.738 0.034 0.000 1.408 65 Q HN 1.732 nan 8.270 nan 0.000 0.520 66 E N 0.313 120.608 120.200 0.157 0.000 2.102 66 E HA 0.244 4.594 4.350 -0.000 0.000 0.190 66 E C 1.164 177.857 176.600 0.156 0.000 0.971 66 E CA 1.236 57.727 56.400 0.152 0.000 0.821 66 E CB 0.291 30.032 29.700 0.068 0.000 0.777 66 E HN 1.258 nan 8.360 nan 0.000 0.460 67 S N -4.726 111.013 115.700 0.065 0.000 2.656 67 S HA 0.553 5.023 4.470 -0.000 0.000 0.273 67 S C 1.087 175.585 174.600 -0.170 0.000 1.168 67 S CA -0.118 57.945 58.200 -0.228 0.000 0.817 67 S CB 0.521 63.594 63.200 -0.211 0.000 1.146 67 S HN 0.921 nan 8.310 nan 0.000 0.475 68 F N -0.165 119.569 119.950 -0.359 0.000 2.408 68 F HA 0.263 4.790 4.527 -0.000 0.000 0.300 68 F C 2.911 178.724 175.800 0.023 0.000 1.090 68 F CA 1.616 59.586 58.000 -0.049 0.000 1.427 68 F CB -1.895 37.073 39.000 -0.053 0.000 1.070 68 F HN 1.031 nan 8.300 nan 0.000 0.549 69 R N 0.337 120.818 120.500 -0.032 0.000 2.115 69 R HA 0.111 4.451 4.340 -0.000 0.000 0.230 69 R C 2.246 178.553 176.300 0.011 0.000 1.111 69 R CA 1.696 57.791 56.100 -0.007 0.000 0.976 69 R CB -1.970 28.313 30.300 -0.028 0.000 0.870 69 R HN 1.101 nan 8.270 nan 0.000 0.445 70 S N 0.645 116.348 115.700 0.005 0.000 2.660 70 S HA 0.457 4.927 4.470 -0.000 0.000 0.227 70 S C 0.482 175.067 174.600 -0.026 0.000 0.948 70 S CA -0.269 57.930 58.200 -0.002 0.000 0.948 70 S CB -0.016 63.181 63.200 -0.005 0.000 0.779 70 S HN 0.325 nan 8.310 nan 0.000 0.487 71 I N 3.912 124.471 120.570 -0.017 0.000 2.304 71 I HA 0.177 4.346 4.170 -0.000 0.000 0.291 71 I C 0.861 176.990 176.117 0.021 0.000 1.018 71 I CA -0.383 60.865 61.300 -0.087 0.000 1.260 71 I CB 0.159 38.088 38.000 -0.119 0.000 1.390 71 I HN 0.205 nan 8.210 nan 0.000 0.475 72 T N 2.272 116.852 114.554 0.043 0.000 2.932 72 T HA 0.170 4.520 4.350 -0.000 0.000 0.312 72 T C 1.549 176.358 174.700 0.182 0.000 1.071 72 T CA -0.032 62.143 62.100 0.125 0.000 1.128 72 T CB 0.652 69.618 68.868 0.165 0.000 0.984 72 T HN 0.771 nan 8.240 nan 0.000 0.549 73 R N 1.581 122.190 120.500 0.182 0.000 2.189 73 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 73 R C 2.850 179.257 176.300 0.178 0.000 1.092 73 R CA 1.910 58.135 56.100 0.209 0.000 0.989 73 R CB -1.789 28.601 30.300 0.149 0.000 0.876 73 R HN 1.008 nan 8.270 nan 0.000 0.457 74 S N -1.192 114.614 115.700 0.178 0.000 2.440 74 S HA -0.190 4.280 4.470 -0.000 0.000 0.238 74 S C 1.957 176.634 174.600 0.128 0.000 1.010 74 S CA 1.369 59.680 58.200 0.184 0.000 0.972 74 S CB -0.557 62.803 63.200 0.267 0.000 0.774 74 S HN 0.715 nan 8.310 nan 0.000 0.501 75 Y N 0.561 120.867 120.300 0.011 0.000 2.231 75 Y HA 0.128 4.678 4.550 -0.000 0.000 0.294 75 Y C 1.981 177.688 175.900 -0.322 0.000 1.120 75 Y CA 1.125 59.146 58.100 -0.131 0.000 1.141 75 Y CB -0.428 37.978 38.460 -0.090 0.000 1.022 75 Y HN 0.284 nan 8.280 nan 0.000 0.523 76 Y N -0.134 120.156 120.300 -0.017 0.000 2.286 76 Y HA 0.045 4.594 4.550 -0.000 0.000 0.293 76 Y C 1.921 177.708 175.900 -0.188 0.000 1.124 76 Y CA 0.485 58.534 58.100 -0.086 0.000 1.178 76 Y CB -0.203 38.281 38.460 0.039 0.000 1.010 76 Y HN -0.036 nan 8.280 nan 0.000 0.536 77 R N 0.548 121.044 120.500 -0.008 0.000 2.459 77 R HA 0.508 4.848 4.340 -0.000 0.000 0.281 77 R C 1.215 177.434 176.300 -0.135 0.000 1.050 77 R CA 0.014 56.086 56.100 -0.047 0.000 1.055 77 R CB -0.298 30.000 30.300 -0.004 0.000 1.045 77 R HN 0.625 nan 8.270 nan 0.000 0.495 78 G N -1.079 107.666 108.800 -0.092 0.000 2.179 78 G HA2 0.078 4.038 3.960 -0.000 0.000 0.260 78 G HA3 0.078 4.038 3.960 -0.000 0.000 0.260 78 G C 0.636 175.467 174.900 -0.116 0.000 0.977 78 G CA 0.672 45.720 45.100 -0.087 0.000 0.641 78 G HN 2.097 nan 8.290 nan 0.000 0.533 79 A N 0.222 122.947 122.820 -0.159 0.000 2.396 79 A HA 0.799 5.118 4.320 -0.000 0.000 0.279 79 A C 1.478 178.986 177.584 -0.128 0.000 1.165 79 A CA 1.040 52.977 52.037 -0.166 0.000 0.824 79 A CB 0.622 19.505 19.000 -0.196 0.000 1.100 79 A HN 1.685 nan 8.150 nan 0.000 0.516 80 A N 2.919 125.671 122.820 -0.112 0.000 1.975 80 A HA 0.462 4.782 4.320 -0.000 0.000 0.215 80 A C 1.224 178.622 177.584 -0.309 0.000 1.170 80 A CA 1.262 53.176 52.037 -0.205 0.000 0.656 80 A CB -0.158 18.677 19.000 -0.275 0.000 0.821 80 A HN 1.422 nan 8.150 nan 0.000 0.449 81 G N -2.095 106.485 108.800 -0.367 0.000 2.563 81 G HA2 0.629 4.589 3.960 -0.000 0.000 0.302 81 G HA3 0.629 4.589 3.960 -0.000 0.000 0.302 81 G C -1.076 173.529 174.900 -0.491 0.000 1.301 81 G CA 0.060 44.789 45.100 -0.617 0.000 0.965 81 G HN 0.935 nan 8.290 nan 0.000 0.480 82 A N 1.198 123.772 122.820 -0.411 0.000 2.408 82 A HA 0.683 5.002 4.320 -0.000 0.000 0.295 82 A C -0.746 176.689 177.584 -0.249 0.000 1.040 82 A CA -0.526 51.368 52.037 -0.238 0.000 0.707 82 A CB 1.044 19.981 19.000 -0.105 0.000 1.235 82 A HN 0.659 nan 8.150 nan 0.000 0.418 83 L N 3.304 124.398 121.223 -0.215 0.000 2.259 83 L HA 0.344 4.683 4.340 -0.000 0.000 0.288 83 L C -0.548 176.232 176.870 -0.149 0.000 1.051 83 L CA -0.709 53.997 54.840 -0.223 0.000 0.824 83 L CB 1.029 42.913 42.059 -0.293 0.000 1.206 83 L HN 0.655 nan 8.230 nan 0.000 0.429 84 L N 6.046 127.198 121.223 -0.118 0.000 2.261 84 L HA 0.434 4.773 4.340 -0.000 0.000 0.289 84 L C -0.388 176.438 176.870 -0.074 0.000 1.059 84 L CA 0.038 54.818 54.840 -0.099 0.000 0.816 84 L CB 1.212 43.257 42.059 -0.023 0.000 1.191 84 L HN 0.222 nan 8.230 nan 0.000 0.431 85 V N 6.713 126.546 119.914 -0.136 0.000 2.495 85 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 85 V C -0.479 175.613 176.094 -0.003 0.000 1.031 85 V CA -0.607 61.628 62.300 -0.108 0.000 0.871 85 V CB 1.106 32.843 31.823 -0.143 0.000 0.988 85 V HN 0.734 nan 8.190 nan 0.000 0.432 86 Y N 0.883 121.186 120.300 0.006 0.000 2.630 86 Y HA 0.810 5.359 4.550 -0.000 0.000 0.337 86 Y C -0.641 175.305 175.900 0.076 0.000 1.051 86 Y CA -1.562 56.579 58.100 0.068 0.000 1.121 86 Y CB 1.403 39.963 38.460 0.166 0.000 1.299 86 Y HN 0.511 nan 8.280 nan 0.000 0.498 87 D N 1.165 121.721 120.400 0.260 0.000 2.280 87 D HA 0.327 4.967 4.640 -0.000 0.000 0.236 87 D C 0.953 177.420 176.300 0.278 0.000 1.082 87 D CA 0.092 54.180 54.000 0.146 0.000 0.834 87 D CB 1.667 42.543 40.800 0.127 0.000 1.100 87 D HN 0.863 nan 8.370 nan 0.000 0.486 88 I N 2.556 123.218 120.570 0.154 0.000 2.202 88 I HA -0.068 4.102 4.170 -0.000 0.000 0.242 88 I C 1.880 178.089 176.117 0.153 0.000 1.091 88 I CA 2.189 63.622 61.300 0.223 0.000 1.368 88 I CB -1.795 36.278 38.000 0.121 0.000 1.058 88 I HN 0.717 nan 8.210 nan 0.000 0.410 89 T N 0.235 114.848 114.554 0.098 0.000 3.820 89 T HA 0.507 4.857 4.350 -0.000 0.000 0.224 89 T C 0.648 175.396 174.700 0.080 0.000 0.869 89 T CA -0.070 62.073 62.100 0.072 0.000 0.932 89 T CB -0.632 68.266 68.868 0.049 0.000 1.259 89 T HN 0.650 nan 8.240 nan 0.000 0.676 90 R N -0.281 120.282 120.500 0.105 0.000 2.595 90 R HA 0.313 4.653 4.340 -0.000 0.000 0.192 90 R C 1.460 177.838 176.300 0.130 0.000 1.319 90 R CA 0.188 56.351 56.100 0.105 0.000 0.796 90 R CB -0.606 29.759 30.300 0.109 0.000 1.438 90 R HN 0.341 nan 8.270 nan 0.000 0.379 91 R N 0.697 121.253 120.500 0.092 0.000 2.185 91 R HA -0.212 4.128 4.340 -0.000 0.000 0.247 91 R C 1.540 177.918 176.300 0.130 0.000 1.159 91 R CA 2.794 58.941 56.100 0.077 0.000 0.988 91 R CB -1.609 28.705 30.300 0.023 0.000 0.871 91 R HN 0.784 nan 8.270 nan 0.000 0.458 92 D N -0.508 119.967 120.400 0.125 0.000 2.234 92 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 92 D C 2.108 178.508 176.300 0.167 0.000 0.962 92 D CA 1.574 55.652 54.000 0.129 0.000 0.855 92 D CB -0.678 40.179 40.800 0.095 0.000 0.951 92 D HN 0.678 nan 8.370 nan 0.000 0.500 93 T N -3.476 111.198 114.554 0.201 0.000 3.163 93 T HA 0.075 4.425 4.350 -0.000 0.000 0.260 93 T C 1.577 176.437 174.700 0.267 0.000 1.156 93 T CA 0.766 63.012 62.100 0.243 0.000 1.072 93 T CB -0.452 68.566 68.868 0.249 0.000 0.937 93 T HN 0.461 nan 8.240 nan 0.000 0.528 94 F N 2.595 122.568 119.950 0.037 0.000 2.317 94 F HA 0.184 4.711 4.527 -0.000 0.000 0.293 94 F C 2.448 178.217 175.800 -0.053 0.000 1.085 94 F CA 0.840 58.758 58.000 -0.136 0.000 1.390 94 F CB -0.707 38.118 39.000 -0.290 0.000 1.077 94 F HN 0.273 nan 8.300 nan 0.000 0.517 95 N N -0.424 118.331 118.700 0.091 0.000 2.309 95 N HA -0.186 4.554 4.740 -0.000 0.000 0.182 95 N C 1.687 177.167 175.510 -0.051 0.000 1.018 95 N CA 1.458 54.509 53.050 0.002 0.000 0.876 95 N CB -1.945 36.595 38.487 0.088 0.000 0.972 95 N HN 0.718 nan 8.380 nan 0.000 0.434 96 H N -0.842 118.242 119.070 0.024 0.000 2.556 96 H HA 0.464 5.020 4.556 -0.000 0.000 0.268 96 H C 2.284 177.664 175.328 0.087 0.000 0.996 96 H CA 0.943 57.010 56.048 0.031 0.000 1.157 96 H CB -0.309 29.529 29.762 0.126 0.000 1.355 96 H HN 0.370 nan 8.280 nan 0.000 0.597 97 L N 0.652 121.901 121.223 0.043 0.000 1.990 97 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 97 L C 2.796 179.700 176.870 0.056 0.000 1.072 97 L CA 2.571 57.451 54.840 0.068 0.000 0.755 97 L CB -0.773 41.145 42.059 -0.235 0.000 0.889 97 L HN 0.549 nan 8.230 nan 0.000 0.432 98 T N -1.689 112.833 114.554 -0.053 0.000 2.788 98 T HA -0.184 4.165 4.350 -0.000 0.000 0.268 98 T C 1.726 176.405 174.700 -0.036 0.000 1.044 98 T CA 1.774 63.845 62.100 -0.048 0.000 1.139 98 T CB -0.495 68.329 68.868 -0.073 0.000 0.867 98 T HN 0.438 nan 8.240 nan 0.000 0.454 99 T N 0.557 115.060 114.554 -0.086 0.000 2.684 99 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 99 T C 1.611 176.242 174.700 -0.116 0.000 1.036 99 T CA 1.267 63.270 62.100 -0.161 0.000 1.148 99 T CB -0.588 68.097 68.868 -0.305 0.000 0.863 99 T HN 0.562 nan 8.240 nan 0.000 0.436 100 W N 0.690 121.989 121.300 -0.002 0.000 2.355 100 W HA 0.027 4.687 4.660 -0.000 0.000 0.309 100 W C 2.253 178.787 176.519 0.024 0.000 1.206 100 W CA -0.139 57.229 57.345 0.038 0.000 1.284 100 W CB -0.658 28.828 29.460 0.043 0.000 1.145 100 W HN 0.118 nan 8.180 nan 0.000 0.502 101 L N 1.307 122.663 121.223 0.223 0.000 2.056 101 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 101 L C 2.641 179.522 176.870 0.018 0.000 1.078 101 L CA 2.854 57.752 54.840 0.096 0.000 0.749 101 L CB -1.502 40.584 42.059 0.046 0.000 0.901 101 L HN 0.156 nan 8.230 nan 0.000 0.433 102 E N -0.260 119.937 120.200 -0.005 0.000 2.077 102 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 102 E C 1.903 178.457 176.600 -0.076 0.000 0.989 102 E CA 1.974 58.347 56.400 -0.045 0.000 0.800 102 E CB -1.921 27.749 29.700 -0.050 0.000 0.746 102 E HN 0.733 nan 8.360 nan 0.000 0.452 103 D N 0.148 120.515 120.400 -0.056 0.000 2.117 103 D HA 0.183 4.823 4.640 -0.000 0.000 0.197 103 D C 2.415 178.500 176.300 -0.360 0.000 0.987 103 D CA 2.690 56.627 54.000 -0.105 0.000 0.829 103 D CB -0.648 40.176 40.800 0.040 0.000 0.961 103 D HN 0.742 nan 8.370 nan 0.000 0.460 104 A N 0.288 122.961 122.820 -0.245 0.000 1.877 104 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 104 A C 2.697 180.088 177.584 -0.321 0.000 1.186 104 A CA 3.259 55.068 52.037 -0.379 0.000 0.620 104 A CB -1.007 18.007 19.000 0.023 0.000 0.822 104 A HN 0.722 nan 8.150 nan 0.000 0.443 105 R N -1.600 118.795 120.500 -0.174 0.000 2.120 105 R HA -0.039 4.300 4.340 -0.000 0.000 0.234 105 R C 2.451 178.660 176.300 -0.152 0.000 1.123 105 R CA 2.449 58.468 56.100 -0.135 0.000 0.975 105 R CB -1.939 28.309 30.300 -0.086 0.000 0.866 105 R HN 0.891 nan 8.270 nan 0.000 0.446 106 Q N -1.243 118.451 119.800 -0.178 0.000 2.230 106 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 106 Q C 2.144 178.047 176.000 -0.161 0.000 0.963 106 Q CA 1.987 57.703 55.803 -0.145 0.000 0.866 106 Q CB -0.975 27.690 28.738 -0.122 0.000 0.931 106 Q HN 1.155 nan 8.270 nan 0.000 0.452 107 H N -2.113 116.793 119.070 -0.274 0.000 2.592 107 H HA 0.770 5.326 4.556 -0.000 0.000 0.279 107 H C 1.091 176.321 175.328 -0.164 0.000 1.089 107 H CA 0.919 56.839 56.048 -0.213 0.000 1.150 107 H CB 0.021 29.638 29.762 -0.242 0.000 1.575 107 H HN 0.883 nan 8.280 nan 0.000 0.547 108 S N -0.668 114.928 115.700 -0.174 0.000 2.599 108 S HA 0.639 5.109 4.470 -0.000 0.000 0.294 108 S C 0.364 174.911 174.600 -0.088 0.000 1.094 108 S CA -0.260 57.873 58.200 -0.111 0.000 0.931 108 S CB 0.047 63.177 63.200 -0.115 0.000 1.093 108 S HN 1.236 nan 8.310 nan 0.000 0.488 109 N N 0.145 118.802 118.700 -0.072 0.000 2.479 109 N HA 0.510 5.250 4.740 -0.000 0.000 0.257 109 N C 1.221 176.688 175.510 -0.072 0.000 1.232 109 N CA 0.276 53.287 53.050 -0.065 0.000 0.920 109 N CB -0.130 38.321 38.487 -0.060 0.000 1.105 109 N HN 1.379 nan 8.380 nan 0.000 0.444 110 S N -0.700 114.962 115.700 -0.063 0.000 2.547 110 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 110 S C 1.922 176.481 174.600 -0.068 0.000 0.980 110 S CA 1.609 59.771 58.200 -0.062 0.000 0.941 110 S CB -0.880 62.289 63.200 -0.052 0.000 0.763 110 S HN 1.187 nan 8.310 nan 0.000 0.532 111 N N 0.030 118.685 118.700 -0.074 0.000 2.299 111 N HA 0.407 5.146 4.740 -0.000 0.000 0.187 111 N C 0.707 176.148 175.510 -0.115 0.000 1.099 111 N CA 0.284 53.282 53.050 -0.087 0.000 0.867 111 N CB -0.328 38.111 38.487 -0.080 0.000 0.974 111 N HN 0.667 nan 8.380 nan 0.000 0.477 112 M N 1.900 121.431 119.600 -0.115 0.000 2.269 112 M HA 0.189 4.669 4.480 -0.000 0.000 0.350 112 M C -0.661 175.547 176.300 -0.154 0.000 1.429 112 M CA 0.027 55.241 55.300 -0.144 0.000 1.063 112 M CB 0.576 33.103 32.600 -0.123 0.000 1.841 112 M HN 0.096 nan 8.290 nan 0.000 0.455 113 V N 7.631 127.424 119.914 -0.203 0.000 2.530 113 V HA 0.232 4.351 4.120 -0.000 0.000 0.282 113 V C 0.083 176.052 176.094 -0.209 0.000 1.048 113 V CA -0.049 62.132 62.300 -0.198 0.000 0.997 113 V CB 0.793 32.477 31.823 -0.231 0.000 0.987 113 V HN 0.717 nan 8.190 nan 0.000 0.477 114 I N 5.773 126.253 120.570 -0.149 0.000 2.382 114 I HA 0.438 4.608 4.170 -0.000 0.000 0.286 114 I C -0.126 175.925 176.117 -0.110 0.000 1.002 114 I CA -0.176 61.045 61.300 -0.131 0.000 1.135 114 I CB 1.562 39.517 38.000 -0.075 0.000 1.288 114 I HN 0.572 nan 8.210 nan 0.000 0.448 115 M N 7.211 126.722 119.600 -0.149 0.000 2.113 115 M HA 0.409 4.889 4.480 -0.000 0.000 0.352 115 M C -1.135 175.123 176.300 -0.070 0.000 1.170 115 M CA -0.902 54.328 55.300 -0.116 0.000 1.053 115 M CB 1.238 33.725 32.600 -0.187 0.000 1.601 115 M HN 0.475 nan 8.290 nan 0.000 0.459 116 L N 6.930 128.179 121.223 0.044 0.000 2.380 116 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 116 L C -1.324 175.561 176.870 0.026 0.000 1.138 116 L CA 0.498 55.432 54.840 0.157 0.000 0.832 116 L CB 0.498 42.791 42.059 0.389 0.000 1.124 116 L HN 0.703 nan 8.230 nan 0.000 0.454 117 I N 3.956 124.499 120.570 -0.045 0.000 2.533 117 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 117 I C 0.185 176.005 176.117 -0.496 0.000 1.056 117 I CA -0.579 60.536 61.300 -0.308 0.000 1.057 117 I CB 2.088 39.916 38.000 -0.286 0.000 1.240 117 I HN 0.727 nan 8.210 nan 0.000 0.423 118 G N 3.903 112.287 108.800 -0.693 0.000 2.547 118 G HA2 0.294 4.254 3.960 -0.000 0.000 0.327 118 G HA3 0.294 4.254 3.960 -0.000 0.000 0.327 118 G C -0.671 173.916 174.900 -0.522 0.000 1.118 118 G CA -0.316 44.133 45.100 -1.086 0.000 1.022 118 G HN 0.524 nan 8.290 nan 0.000 0.464 119 N N 0.831 119.275 118.700 -0.426 0.000 2.463 119 N HA 0.472 5.212 4.740 -0.000 0.000 0.270 119 N C 0.764 176.206 175.510 -0.112 0.000 1.205 119 N CA 0.705 53.634 53.050 -0.203 0.000 0.974 119 N CB 0.700 39.103 38.487 -0.140 0.000 1.197 119 N HN 0.926 nan 8.380 nan 0.000 0.504 120 K N -0.842 119.522 120.400 -0.060 0.000 3.241 120 K HA -0.096 4.224 4.320 -0.000 0.000 0.270 120 K C 0.912 177.504 176.600 -0.014 0.000 1.118 120 K CA 1.568 57.842 56.287 -0.021 0.000 0.792 120 K CB -2.840 29.660 32.500 0.000 0.000 1.283 120 K HN 0.904 nan 8.250 nan 0.000 0.480 121 S N -0.308 115.377 115.700 -0.025 0.000 2.428 121 S HA 0.238 4.708 4.470 -0.000 0.000 0.230 121 S C 2.113 176.715 174.600 0.004 0.000 1.014 121 S CA 1.968 60.161 58.200 -0.011 0.000 0.957 121 S CB -0.331 62.854 63.200 -0.025 0.000 0.784 121 S HN 1.687 nan 8.310 nan 0.000 0.499 122 D N 0.497 120.899 120.400 0.002 0.000 2.363 122 D HA 0.424 5.063 4.640 -0.000 0.000 0.220 122 D C 1.079 177.386 176.300 0.011 0.000 0.994 122 D CA 0.244 54.248 54.000 0.007 0.000 0.890 122 D CB -0.424 40.380 40.800 0.006 0.000 0.906 122 D HN 0.518 nan 8.370 nan 0.000 0.530 123 L N 0.619 121.850 121.223 0.013 0.000 2.934 123 L HA 0.372 4.712 4.340 -0.000 0.000 0.233 123 L C 2.561 179.443 176.870 0.021 0.000 1.358 123 L CA 0.258 55.108 54.840 0.017 0.000 1.233 123 L CB -0.205 41.866 42.059 0.020 0.000 1.594 123 L HN 0.361 nan 8.230 nan 0.000 0.439 124 E N 0.445 120.656 120.200 0.019 0.000 2.118 124 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 124 E C 2.324 178.935 176.600 0.019 0.000 0.992 124 E CA 1.677 58.089 56.400 0.021 0.000 0.804 124 E CB -0.456 29.255 29.700 0.018 0.000 0.741 124 E HN 0.733 nan 8.360 nan 0.000 0.458 125 S N -0.075 115.634 115.700 0.016 0.000 2.399 125 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 125 S C 2.364 176.974 174.600 0.016 0.000 1.022 125 S CA 2.361 60.569 58.200 0.014 0.000 0.983 125 S CB -0.410 62.798 63.200 0.013 0.000 0.803 125 S HN 0.789 nan 8.310 nan 0.000 0.480 126 R N 0.333 120.845 120.500 0.020 0.000 2.362 126 R HA 0.601 4.941 4.340 -0.000 0.000 0.227 126 R C 1.122 177.440 176.300 0.029 0.000 0.905 126 R CA 0.779 56.893 56.100 0.023 0.000 1.067 126 R CB -1.684 28.631 30.300 0.024 0.000 1.078 126 R HN 0.814 nan 8.270 nan 0.000 0.516 127 R N 0.144 120.661 120.500 0.029 0.000 2.640 127 R HA 0.462 4.802 4.340 -0.000 0.000 0.270 127 R C 0.951 177.267 176.300 0.026 0.000 1.024 127 R CA 0.739 56.861 56.100 0.037 0.000 1.085 127 R CB -0.572 29.750 30.300 0.037 0.000 0.963 127 R HN 0.949 nan 8.270 nan 0.000 0.426 128 E N 0.577 120.795 120.200 0.030 0.000 2.702 128 E HA 0.412 4.762 4.350 -0.000 0.000 0.225 128 E C -0.334 176.244 176.600 -0.036 0.000 0.942 128 E CA 0.555 56.958 56.400 0.004 0.000 1.210 128 E CB 0.477 30.187 29.700 0.016 0.000 1.143 128 E HN 0.629 nan 8.360 nan 0.000 0.544 129 V N 1.123 121.022 119.914 -0.024 0.000 2.487 129 V HA 0.759 4.879 4.120 -0.000 0.000 0.298 129 V C 0.356 176.409 176.094 -0.069 0.000 1.028 129 V CA -0.973 61.251 62.300 -0.127 0.000 0.860 129 V CB 0.901 32.648 31.823 -0.128 0.000 0.991 129 V HN 0.474 nan 8.190 nan 0.000 0.427 130 K N 1.977 122.292 120.400 -0.142 0.000 2.350 130 K HA 0.560 4.879 4.320 -0.000 0.000 0.279 130 K C 1.261 177.834 176.600 -0.044 0.000 1.027 130 K CA 0.211 56.452 56.287 -0.078 0.000 0.969 130 K CB 0.166 32.606 32.500 -0.101 0.000 0.954 130 K HN 1.031 nan 8.250 nan 0.000 0.474 131 K N 1.154 121.575 120.400 0.035 0.000 2.103 131 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 131 K C 2.440 179.006 176.600 -0.055 0.000 1.048 131 K CA 2.380 58.729 56.287 0.102 0.000 0.930 131 K CB -1.284 31.310 32.500 0.157 0.000 0.716 131 K HN 1.038 nan 8.250 nan 0.000 0.444 132 E N 0.149 120.306 120.200 -0.071 0.000 2.204 132 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 132 E C 2.230 178.733 176.600 -0.161 0.000 0.989 132 E CA 1.582 57.916 56.400 -0.111 0.000 0.824 132 E CB -1.120 28.541 29.700 -0.064 0.000 0.756 132 E HN 0.884 nan 8.360 nan 0.000 0.477 133 E N 0.341 120.437 120.200 -0.173 0.000 2.150 133 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 133 E C 2.542 179.066 176.600 -0.127 0.000 0.985 133 E CA 1.188 57.478 56.400 -0.184 0.000 0.814 133 E CB -1.111 28.372 29.700 -0.362 0.000 0.752 133 E HN 0.606 nan 8.360 nan 0.000 0.466 134 G N 0.210 108.860 108.800 -0.252 0.000 2.402 134 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.216 134 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.216 134 G C 1.868 176.252 174.900 -0.859 0.000 1.162 134 G CA 1.840 46.661 45.100 -0.465 0.000 0.777 134 G HN 0.732 nan 8.290 nan 0.000 0.539 135 E N 0.994 120.674 120.200 -0.866 0.000 2.118 135 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 135 E C 2.651 179.120 176.600 -0.218 0.000 0.992 135 E CA 1.953 58.061 56.400 -0.486 0.000 0.804 135 E CB -0.803 28.742 29.700 -0.259 0.000 0.741 135 E HN 0.627 nan 8.360 nan 0.000 0.458 136 A N -0.238 122.484 122.820 -0.163 0.000 1.873 136 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 136 A C 2.560 180.115 177.584 -0.048 0.000 1.186 136 A CA 2.725 54.717 52.037 -0.074 0.000 0.616 136 A CB -1.070 17.902 19.000 -0.045 0.000 0.823 136 A HN 1.163 nan 8.150 nan 0.000 0.442 137 F N -0.568 119.360 119.950 -0.037 0.000 2.134 137 F HA 0.150 4.677 4.527 -0.000 0.000 0.299 137 F C 2.895 178.680 175.800 -0.025 0.000 1.097 137 F CA 1.840 59.823 58.000 -0.029 0.000 1.264 137 F CB -1.446 37.529 39.000 -0.041 0.000 1.001 137 F HN 0.516 nan 8.300 nan 0.000 0.479 138 A N 0.324 123.128 122.820 -0.026 0.000 1.940 138 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 138 A C 2.348 179.935 177.584 0.006 0.000 1.176 138 A CA 3.168 55.219 52.037 0.023 0.000 0.631 138 A CB -1.395 17.648 19.000 0.072 0.000 0.814 138 A HN 0.952 nan 8.150 nan 0.000 0.446 139 R N -0.821 119.670 120.500 -0.016 0.000 2.057 139 R HA 0.236 4.576 4.340 -0.000 0.000 0.229 139 R C 1.653 177.944 176.300 -0.015 0.000 1.136 139 R CA 2.045 58.137 56.100 -0.013 0.000 0.952 139 R CB -1.776 28.512 30.300 -0.019 0.000 0.848 139 R HN 0.879 nan 8.270 nan 0.000 0.430 144 I N 1.061 121.654 120.570 0.037 0.000 2.662 144 I HA 0.443 4.612 4.170 -0.000 0.000 0.291 144 I C -0.699 175.504 176.117 0.143 0.000 1.046 144 I CA -0.068 61.270 61.300 0.062 0.000 1.361 144 I CB 0.896 38.896 38.000 0.001 0.000 1.429 144 I HN 0.339 nan 8.210 nan 0.000 0.558 145 F N 5.385 125.332 119.950 -0.004 0.000 2.588 145 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 145 F C -0.721 175.080 175.800 0.002 0.000 1.069 145 F CA -0.868 57.140 58.000 0.014 0.000 0.931 145 F CB 1.947 40.977 39.000 0.050 0.000 1.260 145 F HN 0.433 nan 8.300 nan 0.000 0.465 146 M N 3.390 122.265 119.600 -1.208 0.000 2.490 146 M HA 0.290 4.770 4.480 -0.000 0.000 0.286 146 M C -1.986 173.697 176.300 -1.027 0.000 1.185 146 M CA -0.271 54.528 55.300 -0.835 0.000 0.912 146 M CB 2.404 34.764 32.600 -0.399 0.000 1.744 146 M HN 0.642 nan 8.290 nan 0.000 0.494 147 E N 1.836 121.698 120.200 -0.562 0.000 2.171 147 E HA 0.602 4.952 4.350 -0.000 0.000 0.271 147 E C -1.095 175.381 176.600 -0.206 0.000 0.916 147 E CA -0.484 55.713 56.400 -0.339 0.000 0.774 147 E CB 2.074 31.702 29.700 -0.120 0.000 1.128 147 E HN 0.675 nan 8.360 nan 0.000 0.403 148 T N -1.505 112.938 114.554 -0.186 0.000 2.916 148 T HA 0.694 5.043 4.350 -0.000 0.000 0.292 148 T C -0.226 174.430 174.700 -0.072 0.000 1.055 148 T CA -0.933 61.100 62.100 -0.111 0.000 1.009 148 T CB 1.685 70.487 68.868 -0.109 0.000 1.118 148 T HN 0.359 nan 8.240 nan 0.000 0.497 149 S N 0.065 115.746 115.700 -0.031 0.000 2.733 149 S HA 0.730 5.199 4.470 -0.000 0.000 0.307 149 S C 1.005 175.609 174.600 0.007 0.000 1.127 149 S CA -0.589 57.602 58.200 -0.014 0.000 1.097 149 S CB 0.591 63.787 63.200 -0.006 0.000 1.003 149 S HN 1.260 nan 8.310 nan 0.000 0.477 150 A N 1.813 124.640 122.820 0.012 0.000 2.209 150 A HA 0.341 4.660 4.320 -0.000 0.000 0.212 150 A C 2.149 179.751 177.584 0.031 0.000 1.158 150 A CA 1.833 53.892 52.037 0.036 0.000 0.742 150 A CB -0.547 18.476 19.000 0.039 0.000 0.790 150 A HN 1.034 nan 8.150 nan 0.000 0.472 151 K N -1.439 118.972 120.400 0.019 0.000 2.141 151 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 151 K C 1.965 178.573 176.600 0.014 0.000 1.045 151 K CA 1.541 57.837 56.287 0.015 0.000 0.971 151 K CB -1.342 31.165 32.500 0.011 0.000 0.795 151 K HN 0.388 nan 8.250 nan 0.000 0.459 152 T N -0.453 114.108 114.554 0.013 0.000 2.951 152 T HA 0.302 4.652 4.350 -0.000 0.000 0.268 152 T C 1.503 176.213 174.700 0.018 0.000 1.073 152 T CA 1.369 63.477 62.100 0.012 0.000 1.134 152 T CB -0.158 68.716 68.868 0.010 0.000 0.884 152 T HN 1.391 nan 8.240 nan 0.000 0.479 153 A N 1.123 123.959 122.820 0.027 0.000 3.201 153 A HA -0.165 4.155 4.320 -0.000 0.000 0.260 153 A C 1.062 178.671 177.584 0.042 0.000 1.222 153 A CA 0.765 52.827 52.037 0.042 0.000 1.124 153 A CB -2.494 16.527 19.000 0.036 0.000 1.155 153 A HN 0.728 nan 8.150 nan 0.000 0.924 154 S N 0.858 116.573 115.700 0.025 0.000 2.509 154 S HA 0.370 4.840 4.470 -0.000 0.000 0.287 154 S C 1.079 175.687 174.600 0.013 0.000 1.248 154 S CA 0.897 59.107 58.200 0.017 0.000 1.089 154 S CB -0.301 62.902 63.200 0.005 0.000 0.900 154 S HN 1.330 nan 8.310 nan 0.000 0.496 155 N N 2.265 120.978 118.700 0.022 0.000 2.909 155 N HA -0.154 4.585 4.740 -0.000 0.000 0.242 155 N C 0.737 176.277 175.510 0.050 0.000 0.975 155 N CA 1.155 54.214 53.050 0.015 0.000 0.921 155 N CB -1.960 36.505 38.487 -0.037 0.000 1.112 155 N HN 0.416 nan 8.380 nan 0.000 0.581 156 V N 0.999 120.976 119.914 0.105 0.000 2.239 156 V HA -0.149 3.970 4.120 -0.000 0.000 0.242 156 V C 2.242 178.550 176.094 0.358 0.000 1.038 156 V CA 1.837 64.264 62.300 0.213 0.000 1.002 156 V CB -0.234 31.721 31.823 0.221 0.000 0.641 156 V HN 0.279 nan 8.190 nan 0.000 0.449 157 E N 0.280 120.679 120.200 0.332 0.000 2.086 157 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 157 E C 2.402 179.183 176.600 0.302 0.000 1.012 157 E CA 2.192 58.830 56.400 0.396 0.000 0.812 157 E CB -0.251 29.582 29.700 0.222 0.000 0.743 157 E HN 0.789 nan 8.360 nan 0.000 0.453 158 E N 0.926 121.232 120.200 0.176 0.000 2.106 158 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 158 E C 2.046 178.690 176.600 0.073 0.000 0.984 158 E CA 1.365 57.831 56.400 0.110 0.000 0.806 158 E CB -0.670 29.066 29.700 0.060 0.000 0.750 158 E HN 0.335 nan 8.360 nan 0.000 0.458 159 A N -0.277 122.568 122.820 0.041 0.000 1.883 159 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 159 A C 2.217 179.723 177.584 -0.130 0.000 1.186 159 A CA 1.628 53.609 52.037 -0.093 0.000 0.624 159 A CB -0.600 18.286 19.000 -0.190 0.000 0.822 159 A HN 0.484 nan 8.150 nan 0.000 0.444 160 F N -0.475 119.401 119.950 -0.124 0.000 2.206 160 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 160 F C 2.126 177.927 175.800 0.003 0.000 1.090 160 F CA 1.206 59.093 58.000 -0.188 0.000 1.323 160 F CB -0.222 38.153 39.000 -1.042 0.000 1.028 160 F HN 0.101 nan 8.300 nan 0.000 0.492 161 I N -0.148 120.561 120.570 0.231 0.000 2.286 161 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 161 I C 1.784 177.994 176.117 0.155 0.000 1.104 161 I CA 0.905 62.331 61.300 0.210 0.000 1.397 161 I CB -0.408 37.710 38.000 0.197 0.000 1.072 161 I HN 0.071 nan 8.210 nan 0.000 0.417 162 N N 0.226 118.988 118.700 0.102 0.000 2.244 162 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 162 N C 1.797 177.333 175.510 0.044 0.000 1.016 162 N CA 1.369 54.456 53.050 0.062 0.000 0.866 162 N CB -0.546 37.957 38.487 0.026 0.000 0.980 162 N HN 0.261 nan 8.380 nan 0.000 0.430 163 T N 0.610 115.183 114.554 0.033 0.000 2.777 163 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 163 T C 1.954 176.688 174.700 0.056 0.000 1.040 163 T CA 1.296 63.376 62.100 -0.033 0.000 1.141 163 T CB -0.291 68.474 68.868 -0.171 0.000 0.868 163 T HN 0.322 nan 8.240 nan 0.000 0.444 164 A N 1.603 124.578 122.820 0.258 0.000 1.902 164 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 164 A C 2.254 180.010 177.584 0.287 0.000 1.181 164 A CA 1.555 53.819 52.037 0.379 0.000 0.623 164 A CB -0.481 18.793 19.000 0.456 0.000 0.818 164 A HN 0.364 nan 8.150 nan 0.000 0.443 165 K N -0.393 120.122 120.400 0.191 0.000 2.057 165 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 165 K C 2.040 178.718 176.600 0.130 0.000 1.049 165 K CA 1.876 58.261 56.287 0.164 0.000 0.931 165 K CB -0.115 32.451 32.500 0.110 0.000 0.714 165 K HN 0.476 nan 8.250 nan 0.000 0.440 166 E N 0.940 121.173 120.200 0.055 0.000 2.077 166 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 166 E C 1.897 178.462 176.600 -0.058 0.000 0.989 166 E CA 1.238 57.634 56.400 -0.007 0.000 0.800 166 E CB -0.130 29.545 29.700 -0.042 0.000 0.746 166 E HN 0.345 nan 8.360 nan 0.000 0.452 167 I N -0.249 120.253 120.570 -0.113 0.000 2.142 167 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 167 I C 2.141 178.158 176.117 -0.166 0.000 1.078 167 I CA 1.513 62.646 61.300 -0.279 0.000 1.343 167 I CB -0.505 37.083 38.000 -0.686 0.000 1.046 167 I HN 0.206 nan 8.210 nan 0.000 0.405 168 Y N 1.802 122.059 120.300 -0.071 0.000 2.165 168 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 168 Y C 2.132 178.009 175.900 -0.037 0.000 1.155 168 Y CA 1.762 59.878 58.100 0.026 0.000 1.164 168 Y CB -0.120 38.415 38.460 0.125 0.000 0.978 168 Y HN 0.232 nan 8.280 nan 0.000 0.513 169 E N -0.090 120.109 120.200 -0.001 0.000 2.463 169 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 169 E C 0.538 177.085 176.600 -0.088 0.000 1.041 169 E CA -0.148 56.218 56.400 -0.056 0.000 0.879 169 E CB 0.298 30.032 29.700 0.057 0.000 0.997 169 E HN 0.338 nan 8.360 nan 0.000 0.478 170 K N 0.000 120.333 120.400 -0.112 0.000 2.780 170 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 170 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 170 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543