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 1f1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFCIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.311 62.300 0.019 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 Q N 1.302 121.122 119.800 0.034 0.000 2.331 2 Q HA 0.864 5.204 4.340 0.000 0.000 0.272 2 Q C -0.667 175.370 176.000 0.062 0.000 1.062 2 Q CA -0.562 55.274 55.803 0.055 0.000 0.806 2 Q CB 3.120 31.883 28.738 0.042 0.000 1.312 2 Q HN 1.180 nan 8.270 nan 0.000 0.431 3 A N 1.366 124.257 122.820 0.117 0.000 2.515 3 A HA 0.914 5.234 4.320 0.000 0.000 0.296 3 A C -1.544 176.182 177.584 0.236 0.000 1.094 3 A CA -0.667 51.439 52.037 0.115 0.000 0.718 3 A CB 2.237 21.245 19.000 0.012 0.000 1.307 3 A HN 0.439 nan 8.150 nan 0.000 0.408 4 V N -0.567 119.463 119.914 0.193 0.000 3.087 4 V HA 0.865 4.985 4.120 0.000 0.000 0.306 4 V C -1.092 175.118 176.094 0.192 0.000 1.187 4 V CA 0.206 62.635 62.300 0.216 0.000 0.999 4 V CB 2.075 33.966 31.823 0.113 0.000 1.049 4 V HN 2.190 nan 8.190 nan 0.000 0.431 5 A N 4.469 127.419 122.820 0.217 0.000 2.408 5 A HA 0.788 5.108 4.320 0.000 0.000 0.295 5 A C -1.333 176.331 177.584 0.133 0.000 1.040 5 A CA -0.461 51.678 52.037 0.171 0.000 0.707 5 A CB 1.878 21.018 19.000 0.233 0.000 1.235 5 A HN 1.166 nan 8.150 nan 0.000 0.418 6 V N 4.163 124.130 119.914 0.090 0.000 2.348 6 V HA 0.251 4.371 4.120 0.000 0.000 0.270 6 V C 0.070 176.204 176.094 0.067 0.000 1.037 6 V CA -0.208 62.134 62.300 0.071 0.000 0.872 6 V CB 0.690 32.542 31.823 0.048 0.000 1.002 6 V HN 0.736 nan 8.190 nan 0.000 0.464 7 L N 6.323 127.593 121.223 0.077 0.000 2.360 7 L HA 0.473 4.813 4.340 0.000 0.000 0.276 7 L C 0.270 177.165 176.870 0.041 0.000 1.121 7 L CA 0.110 54.990 54.840 0.067 0.000 0.845 7 L CB 0.323 42.437 42.059 0.092 0.000 1.143 7 L HN 0.622 nan 8.230 nan 0.000 0.452 8 K N 2.181 122.597 120.400 0.027 0.000 2.480 8 K HA 0.887 5.207 4.320 0.000 0.000 0.258 8 K C -0.354 176.250 176.600 0.006 0.000 0.990 8 K CA -0.896 55.401 56.287 0.016 0.000 0.857 8 K CB 2.733 35.242 32.500 0.015 0.000 1.384 8 K HN 0.703 nan 8.250 nan 0.000 0.446 9 G N -0.090 108.713 108.800 0.004 0.000 2.428 9 G HA2 0.151 4.111 3.960 0.000 0.000 0.304 9 G HA3 0.151 4.111 3.960 0.000 0.000 0.304 9 G C -1.461 173.440 174.900 0.002 0.000 1.303 9 G CA -0.546 44.554 45.100 -0.000 0.000 0.825 9 G HN 0.517 nan 8.290 nan 0.000 0.484 10 D N 0.545 120.946 120.400 0.001 0.000 2.559 10 D HA 0.384 5.024 4.640 0.000 0.000 0.234 10 D C 1.151 177.453 176.300 0.004 0.000 1.226 10 D CA 0.503 54.505 54.000 0.003 0.000 0.830 10 D CB 1.141 41.943 40.800 0.002 0.000 1.028 10 D HN 0.501 nan 8.370 nan 0.000 0.492 11 A N -0.252 122.570 122.820 0.004 0.000 2.594 11 A HA 0.535 4.855 4.320 0.000 0.000 0.287 11 A C 1.552 179.140 177.584 0.006 0.000 1.227 11 A CA 0.301 52.342 52.037 0.006 0.000 0.952 11 A CB 0.341 19.345 19.000 0.006 0.000 1.161 11 A HN 0.194 nan 8.150 nan 0.000 0.524 12 G N -1.172 107.631 108.800 0.006 0.000 2.225 12 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 12 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 12 G C 0.273 175.177 174.900 0.007 0.000 0.988 12 G CA 0.267 45.371 45.100 0.006 0.000 0.625 12 G HN 0.951 nan 8.290 nan 0.000 0.527 13 V N 1.689 121.607 119.914 0.007 0.000 2.509 13 V HA 0.753 4.873 4.120 0.000 0.000 0.284 13 V C 0.503 176.604 176.094 0.011 0.000 1.047 13 V CA 0.303 62.607 62.300 0.007 0.000 0.952 13 V CB 1.425 33.252 31.823 0.006 0.000 0.988 13 V HN 1.287 nan 8.190 nan 0.000 0.469 14 S N 2.300 118.008 115.700 0.014 0.000 2.565 14 S HA 0.968 5.438 4.470 0.000 0.000 0.269 14 S C -0.473 174.143 174.600 0.026 0.000 1.153 14 S CA -0.136 58.077 58.200 0.021 0.000 0.835 14 S CB 2.057 65.268 63.200 0.017 0.000 1.122 14 S HN 1.481 nan 8.310 nan 0.000 0.462 15 G N -0.321 108.502 108.800 0.039 0.000 2.430 15 G HA2 0.582 4.542 3.960 0.000 0.000 0.300 15 G HA3 0.582 4.542 3.960 0.000 0.000 0.300 15 G C -2.162 172.776 174.900 0.063 0.000 1.330 15 G CA -0.301 44.828 45.100 0.047 0.000 0.813 15 G HN 1.344 nan 8.290 nan 0.000 0.487 16 V N -0.526 119.431 119.914 0.071 0.000 2.760 16 V HA 0.709 4.829 4.120 0.000 0.000 0.309 16 V C -0.703 175.451 176.094 0.100 0.000 1.077 16 V CA -0.665 61.682 62.300 0.077 0.000 0.910 16 V CB 1.902 33.752 31.823 0.045 0.000 1.008 16 V HN 0.734 nan 8.190 nan 0.000 0.424 17 V N 4.670 124.656 119.914 0.119 0.000 2.483 17 V HA 0.519 4.639 4.120 0.000 0.000 0.297 17 V C -0.359 175.717 176.094 -0.031 0.000 1.027 17 V CA -0.860 61.490 62.300 0.083 0.000 0.855 17 V CB 2.022 33.974 31.823 0.216 0.000 0.995 17 V HN 0.862 nan 8.190 nan 0.000 0.424 18 K N 4.453 124.746 120.400 -0.179 0.000 2.207 18 K HA 0.759 5.079 4.320 0.000 0.000 0.255 18 K C -1.523 174.846 176.600 -0.385 0.000 0.941 18 K CA -0.434 55.771 56.287 -0.137 0.000 0.825 18 K CB 2.149 34.613 32.500 -0.061 0.000 1.119 18 K HN 0.417 nan 8.250 nan 0.000 0.430 19 F N 0.837 120.779 119.950 -0.012 0.000 2.532 19 F HA 0.388 4.915 4.527 0.000 0.000 0.321 19 F C -0.035 175.748 175.800 -0.029 0.000 1.089 19 F CA -0.704 57.276 58.000 -0.033 0.000 0.926 19 F CB 2.129 41.110 39.000 -0.031 0.000 1.168 19 F HN 0.419 nan 8.300 nan 0.000 0.459 20 E N 2.622 122.902 120.200 0.133 0.000 2.291 20 E HA 0.270 4.620 4.350 0.000 0.000 0.276 20 E C -1.896 174.740 176.600 0.060 0.000 0.896 20 E CA -0.610 55.834 56.400 0.074 0.000 0.774 20 E CB 2.193 31.910 29.700 0.028 0.000 1.227 20 E HN 0.779 nan 8.360 nan 0.000 0.413 21 Q N 3.298 123.130 119.800 0.053 0.000 2.271 21 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 21 Q C -0.788 175.230 176.000 0.030 0.000 1.021 21 Q CA -0.124 55.705 55.803 0.042 0.000 0.802 21 Q CB 1.815 30.581 28.738 0.048 0.000 1.282 21 Q HN 0.643 nan 8.270 nan 0.000 0.431 22 A N 2.609 125.444 122.820 0.025 0.000 1.861 22 A HA 0.138 4.458 4.320 0.000 0.000 0.212 22 A C 0.500 178.095 177.584 0.019 0.000 1.199 22 A CA 1.414 53.462 52.037 0.019 0.000 0.613 22 A CB 0.034 19.044 19.000 0.016 0.000 0.846 22 A HN 0.730 nan 8.150 nan 0.000 0.446 23 S N -2.126 113.586 115.700 0.021 0.000 2.599 23 S HA 0.465 4.935 4.470 0.000 0.000 0.287 23 S C 0.278 174.894 174.600 0.026 0.000 1.105 23 S CA -0.043 58.169 58.200 0.020 0.000 0.899 23 S CB 1.748 64.959 63.200 0.018 0.000 1.100 23 S HN 0.332 nan 8.310 nan 0.000 0.482 24 E N 0.917 121.132 120.200 0.026 0.000 2.160 24 E HA -0.157 4.193 4.350 0.000 0.000 0.195 24 E C 1.473 178.095 176.600 0.037 0.000 0.991 24 E CA 1.622 58.042 56.400 0.032 0.000 0.810 24 E CB -0.138 29.581 29.700 0.032 0.000 0.742 24 E HN 0.792 nan 8.360 nan 0.000 0.466 25 S N -0.059 115.659 115.700 0.030 0.000 2.527 25 S HA 0.009 4.479 4.470 0.000 0.000 0.222 25 S C 0.817 175.436 174.600 0.032 0.000 0.985 25 S CA -0.122 58.096 58.200 0.030 0.000 0.921 25 S CB 0.166 63.380 63.200 0.022 0.000 0.772 25 S HN 0.194 nan 8.310 nan 0.000 0.529 26 E N 3.190 123.409 120.200 0.032 0.000 2.349 26 E HA 0.244 4.594 4.350 0.000 0.000 0.265 26 E C -2.577 174.049 176.600 0.042 0.000 1.064 26 E CA -2.334 54.086 56.400 0.033 0.000 0.886 26 E CB 0.919 30.636 29.700 0.028 0.000 1.036 26 E HN 0.141 nan 8.360 nan 0.000 0.413 27 P HA 0.100 nan 4.420 nan 0.000 0.277 27 P C -0.844 176.489 177.300 0.054 0.000 1.240 27 P CA -0.358 62.776 63.100 0.057 0.000 0.798 27 P CB 0.877 32.612 31.700 0.059 0.000 0.979 28 T N 1.701 116.296 114.554 0.068 0.000 2.856 28 T HA 0.259 4.609 4.350 0.000 0.000 0.292 28 T C 0.235 174.942 174.700 0.012 0.000 0.980 28 T CA 0.136 62.276 62.100 0.066 0.000 1.091 28 T CB -0.044 68.898 68.868 0.123 0.000 0.936 28 T HN 0.270 nan 8.240 nan 0.000 0.503 29 T N 3.560 118.100 114.554 -0.024 0.000 2.733 29 T HA 0.397 4.747 4.350 0.000 0.000 0.294 29 T C 0.081 174.647 174.700 -0.223 0.000 0.956 29 T CA -0.505 61.526 62.100 -0.114 0.000 0.987 29 T CB 0.413 69.237 68.868 -0.074 0.000 0.920 29 T HN 0.312 nan 8.240 nan 0.000 0.470 30 V N 3.858 123.487 119.914 -0.475 0.000 2.394 30 V HA 0.487 4.607 4.120 0.000 0.000 0.282 30 V C 0.190 175.982 176.094 -0.503 0.000 1.031 30 V CA -0.588 61.314 62.300 -0.663 0.000 0.881 30 V CB 1.533 32.771 31.823 -0.975 0.000 0.982 30 V HN 0.906 nan 8.190 nan 0.000 0.451 31 S N 4.284 119.784 115.700 -0.334 0.000 2.500 31 S HA 0.824 5.294 4.470 0.000 0.000 0.301 31 S C -1.089 173.450 174.600 -0.101 0.000 1.092 31 S CA -0.600 57.468 58.200 -0.221 0.000 1.030 31 S CB 1.438 64.523 63.200 -0.192 0.000 1.031 31 S HN 0.736 nan 8.310 nan 0.000 0.483 32 Y N -0.081 120.173 120.300 -0.076 0.000 2.553 32 Y HA 0.851 5.401 4.550 0.000 0.000 0.347 32 Y C -0.797 175.061 175.900 -0.069 0.000 1.019 32 Y CA -1.237 56.826 58.100 -0.061 0.000 1.032 32 Y CB 1.330 39.746 38.460 -0.073 0.000 1.284 32 Y HN 0.557 nan 8.280 nan 0.000 0.466 33 E N 2.987 123.219 120.200 0.052 0.000 2.317 33 E HA 0.612 4.962 4.350 0.000 0.000 0.270 33 E C -2.208 174.425 176.600 0.055 0.000 0.899 33 E CA -0.318 56.085 56.400 0.006 0.000 0.814 33 E CB 0.994 30.678 29.700 -0.028 0.000 1.296 33 E HN 0.757 nan 8.360 nan 0.000 0.404 34 I N 3.332 123.937 120.570 0.058 0.000 2.534 34 I HA 0.784 4.954 4.170 0.000 0.000 0.288 34 I C -0.348 175.776 176.117 0.011 0.000 1.077 34 I CA -1.075 60.239 61.300 0.025 0.000 1.051 34 I CB 1.903 39.889 38.000 -0.022 0.000 1.234 34 I HN 0.607 nan 8.210 nan 0.000 0.425 35 A N 3.546 126.371 122.820 0.009 0.000 2.346 35 A HA 0.893 5.213 4.320 0.000 0.000 0.313 35 A C 0.734 178.321 177.584 0.004 0.000 1.140 35 A CA -0.052 51.988 52.037 0.005 0.000 0.826 35 A CB 1.330 20.333 19.000 0.005 0.000 1.332 35 A HN 1.302 nan 8.150 nan 0.000 0.457 36 G N 0.014 108.816 108.800 0.004 0.000 2.157 36 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 36 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 36 G C 0.069 174.971 174.900 0.005 0.000 0.979 36 G CA 0.206 45.308 45.100 0.005 0.000 0.650 36 G HN 0.793 nan 8.290 nan 0.000 0.529 37 N N 0.417 119.118 118.700 0.003 0.000 2.379 37 N HA 0.429 5.169 4.740 0.000 0.000 0.260 37 N C 0.446 175.960 175.510 0.006 0.000 1.254 37 N CA 0.071 53.123 53.050 0.004 0.000 0.958 37 N CB 0.556 39.042 38.487 -0.003 0.000 1.208 37 N HN 0.187 nan 8.380 nan 0.000 0.532 38 S N 1.812 117.517 115.700 0.008 0.000 2.562 38 S HA 0.174 4.644 4.470 0.000 0.000 0.281 38 S C -2.030 172.574 174.600 0.007 0.000 1.333 38 S CA -0.783 57.422 58.200 0.009 0.000 1.052 38 S CB 0.555 63.762 63.200 0.012 0.000 0.884 38 S HN 0.434 nan 8.310 nan 0.000 0.506 39 P HA 0.086 nan 4.420 nan 0.000 0.274 39 P C -0.576 176.727 177.300 0.005 0.000 1.231 39 P CA -0.326 62.777 63.100 0.005 0.000 0.790 39 P CB 0.238 31.941 31.700 0.005 0.000 0.951 40 N N -1.352 117.351 118.700 0.005 0.000 2.689 40 N HA -0.180 4.560 4.740 0.000 0.000 0.263 40 N C -0.011 175.502 175.510 0.006 0.000 0.987 40 N CA 1.358 54.411 53.050 0.005 0.000 0.782 40 N CB -1.343 37.147 38.487 0.005 0.000 0.903 40 N HN 0.652 nan 8.380 nan 0.000 0.547 41 A N -0.023 122.800 122.820 0.006 0.000 2.483 41 A HA 0.736 5.056 4.320 0.000 0.000 0.286 41 A C -0.563 177.024 177.584 0.004 0.000 1.207 41 A CA -0.662 51.379 52.037 0.006 0.000 0.764 41 A CB 1.756 20.761 19.000 0.009 0.000 1.341 41 A HN 0.170 nan 8.150 nan 0.000 0.428 42 E N 0.602 120.805 120.200 0.006 0.000 2.199 42 E HA 0.524 4.874 4.350 0.000 0.000 0.265 42 E C -1.153 175.456 176.600 0.014 0.000 0.882 42 E CA -0.858 55.544 56.400 0.003 0.000 0.759 42 E CB 1.738 31.441 29.700 0.005 0.000 1.148 42 E HN 0.385 nan 8.360 nan 0.000 0.412 43 R N 0.989 121.494 120.500 0.009 0.000 2.561 43 R HA 0.375 4.715 4.340 0.000 0.000 0.297 43 R C -0.071 176.283 176.300 0.090 0.000 0.969 43 R CA -0.944 55.184 56.100 0.046 0.000 0.879 43 R CB 1.777 32.094 30.300 0.028 0.000 1.178 43 R HN 0.687 nan 8.270 nan 0.000 0.445 44 G N 2.192 111.089 108.800 0.162 0.000 2.272 44 G HA2 0.163 4.123 3.960 0.000 0.000 0.247 44 G HA3 0.163 4.123 3.960 0.000 0.000 0.247 44 G C -0.906 174.223 174.900 0.382 0.000 1.272 44 G CA 0.170 45.410 45.100 0.235 0.000 0.921 44 G HN 0.351 nan 8.290 nan 0.000 0.495 45 F N 3.553 123.562 119.950 0.099 0.000 2.477 45 F HA 0.619 5.146 4.527 0.000 0.000 0.335 45 F C 0.146 176.003 175.800 0.095 0.000 1.130 45 F CA -1.749 56.285 58.000 0.058 0.000 0.948 45 F CB 1.103 40.057 39.000 -0.077 0.000 1.154 45 F HN 0.717 nan 8.300 nan 0.000 0.439 46 C N 4.681 123.959 119.300 -0.036 0.000 3.285 46 C HA 0.641 5.101 4.460 0.000 0.000 0.325 46 C C -0.556 174.404 174.990 -0.049 0.000 1.304 46 C CA -1.444 57.503 59.018 -0.117 0.000 1.319 46 C CB 0.871 28.510 27.740 -0.168 0.000 1.640 46 C HN 0.701 nan 8.230 nan 0.000 0.477 47 I N 2.210 122.743 120.570 -0.063 0.000 2.315 47 I HA 0.317 4.487 4.170 0.000 0.000 0.291 47 I C 0.446 176.590 176.117 0.045 0.000 1.006 47 I CA 0.080 61.388 61.300 0.013 0.000 1.265 47 I CB 0.393 38.388 38.000 -0.009 0.000 1.387 47 I HN 0.643 nan 8.210 nan 0.000 0.475 48 H N 4.755 123.807 119.070 -0.029 0.000 2.496 48 H HA 0.151 4.707 4.556 0.000 0.000 0.342 48 H C 0.604 175.872 175.328 -0.100 0.000 1.170 48 H CA -0.473 55.577 56.048 0.003 0.000 1.274 48 H CB 2.083 31.869 29.762 0.042 0.000 1.538 48 H HN 0.636 nan 8.280 nan 0.000 0.542 49 E N 1.610 121.740 120.200 -0.116 0.000 2.085 49 E HA -0.130 4.220 4.350 0.000 0.000 0.194 49 E C -0.415 175.874 176.600 -0.517 0.000 0.994 49 E CA 1.173 57.325 56.400 -0.413 0.000 0.801 49 E CB 0.252 29.483 29.700 -0.780 0.000 0.743 49 E HN 0.228 nan 8.360 nan 0.000 0.453 50 F N -1.154 118.812 119.950 0.026 0.000 2.458 50 F HA 0.440 4.967 4.527 0.000 0.000 0.330 50 F C 1.016 176.799 175.800 -0.029 0.000 1.082 50 F CA -0.832 57.160 58.000 -0.015 0.000 0.995 50 F CB 1.747 40.752 39.000 0.007 0.000 1.170 50 F HN -0.178 nan 8.300 nan 0.000 0.478 51 G N 0.732 109.628 108.800 0.159 0.000 3.949 51 G HA2 0.076 4.036 3.960 0.000 0.000 0.295 51 G HA3 0.076 4.036 3.960 0.000 0.000 0.295 51 G C -0.776 174.158 174.900 0.057 0.000 1.286 51 G CA -0.170 44.965 45.100 0.057 0.000 1.171 51 G HN 0.493 nan 8.290 nan 0.000 0.586 52 D N 0.816 121.270 120.400 0.089 0.000 2.329 52 D HA 0.484 5.124 4.640 0.000 0.000 0.232 52 D C 0.590 176.907 176.300 0.028 0.000 1.088 52 D CA -0.561 53.461 54.000 0.035 0.000 0.835 52 D CB 1.762 42.563 40.800 0.002 0.000 1.078 52 D HN 0.058 nan 8.370 nan 0.000 0.495 53 A N 2.907 125.732 122.820 0.009 0.000 2.574 53 A HA 0.104 4.424 4.320 0.000 0.000 0.283 53 A C 1.589 179.172 177.584 -0.002 0.000 1.270 53 A CA 0.147 52.187 52.037 0.005 0.000 0.945 53 A CB -0.284 18.717 19.000 0.003 0.000 1.127 53 A HN 0.596 nan 8.150 nan 0.000 0.522 54 T N -2.104 112.446 114.554 -0.007 0.000 2.915 54 T HA -0.101 4.249 4.350 0.000 0.000 0.269 54 T C 0.801 175.496 174.700 -0.008 0.000 1.071 54 T CA 1.529 63.622 62.100 -0.012 0.000 1.132 54 T CB -0.296 68.559 68.868 -0.021 0.000 0.878 54 T HN 0.365 nan 8.240 nan 0.000 0.479 55 N N 1.090 119.788 118.700 -0.005 0.000 2.844 55 N HA 0.429 5.169 4.740 0.000 0.000 0.268 55 N C 0.732 176.243 175.510 0.000 0.000 1.574 55 N CA 0.485 53.534 53.050 -0.002 0.000 0.838 55 N CB 0.369 38.855 38.487 -0.001 0.000 1.177 55 N HN 0.536 nan 8.380 nan 0.000 0.495 56 G N 1.155 109.954 108.800 -0.003 0.000 2.614 56 G HA2 -0.359 3.601 3.960 0.000 0.000 0.303 56 G HA3 -0.359 3.601 3.960 0.000 0.000 0.303 56 G C 0.846 175.738 174.900 -0.013 0.000 1.270 56 G CA 0.408 45.504 45.100 -0.007 0.000 0.988 56 G HN 0.561 nan 8.290 nan 0.000 0.551 57 c N 0.342 118.926 118.600 -0.026 0.000 2.697 57 c HA 0.373 4.943 4.570 0.000 0.000 0.267 57 c C 2.860 176.924 174.090 -0.044 0.000 1.278 57 c CA 0.536 56.831 56.329 -0.056 0.000 1.708 57 c CB -1.047 41.404 42.510 -0.098 0.000 1.860 57 c HN 0.530 nan 8.230 nan 0.000 0.589 58 V N 2.194 122.104 119.914 -0.007 0.000 2.295 58 V HA -0.175 3.945 4.120 0.000 0.000 0.246 58 V C 2.451 178.578 176.094 0.054 0.000 1.049 58 V CA 2.622 64.936 62.300 0.023 0.000 1.024 58 V CB -0.951 30.886 31.823 0.024 0.000 0.648 58 V HN 0.700 nan 8.190 nan 0.000 0.447 59 S N 0.966 116.693 115.700 0.045 0.000 2.595 59 S HA 0.025 4.495 4.470 0.000 0.000 0.235 59 S C 1.819 176.509 174.600 0.150 0.000 0.974 59 S CA 0.858 59.099 58.200 0.068 0.000 0.942 59 S CB -0.424 62.788 63.200 0.021 0.000 0.766 59 S HN 0.569 nan 8.310 nan 0.000 0.536 60 A N 1.426 124.326 122.820 0.134 0.000 2.119 60 A HA 0.483 4.803 4.320 0.000 0.000 0.217 60 A C 1.620 179.400 177.584 0.327 0.000 1.153 60 A CA 0.768 52.913 52.037 0.180 0.000 0.692 60 A CB -1.228 17.776 19.000 0.006 0.000 0.799 60 A HN 1.479 nan 8.150 nan 0.000 0.458 61 G N -0.951 108.060 108.800 0.351 0.000 2.584 61 G HA2 -0.143 3.817 3.960 0.000 0.000 0.229 61 G HA3 -0.143 3.817 3.960 0.000 0.000 0.229 61 G C -2.621 172.466 174.900 0.312 0.000 1.320 61 G CA -0.188 45.127 45.100 0.359 0.000 0.891 61 G HN 0.537 nan 8.290 nan 0.000 0.573 62 P HA 0.321 nan 4.420 nan 0.000 0.289 62 P C -0.224 176.987 177.300 -0.148 0.000 1.301 62 P CA -0.537 62.557 63.100 -0.010 0.000 0.787 62 P CB 0.454 32.099 31.700 -0.092 0.000 1.224 63 H N -0.934 117.884 119.070 -0.421 0.000 2.897 63 H HA 0.009 4.565 4.556 0.000 0.000 0.347 63 H C -0.023 175.113 175.328 -0.321 0.000 1.068 63 H CA -0.535 55.238 56.048 -0.458 0.000 1.426 63 H CB -0.009 29.592 29.762 -0.268 0.000 1.410 63 H HN 0.281 nan 8.280 nan 0.000 0.597 64 F N 3.651 123.454 119.950 -0.245 0.000 2.533 64 F HA -0.004 4.523 4.527 0.000 0.000 0.378 64 F C 0.206 175.862 175.800 -0.240 0.000 1.070 64 F CA -0.526 57.321 58.000 -0.254 0.000 1.172 64 F CB -0.171 38.703 39.000 -0.210 0.000 1.085 64 F HN 0.498 nan 8.300 nan 0.000 0.552 65 N N 7.999 126.262 118.700 -0.729 0.000 2.697 65 N HA 0.312 5.052 4.740 0.000 0.000 0.253 65 N C -2.131 172.984 175.510 -0.659 0.000 1.604 65 N CA -1.475 51.193 53.050 -0.635 0.000 0.772 65 N CB 0.661 38.794 38.487 -0.591 0.000 1.267 65 N HN 0.232 nan 8.380 nan 0.000 0.510 66 P HA -0.061 nan 4.420 nan 0.000 0.219 66 P C 0.243 177.176 177.300 -0.611 0.000 1.146 66 P CA 0.949 63.540 63.100 -0.848 0.000 0.808 66 P CB -0.027 31.001 31.700 -1.120 0.000 0.779 67 F N 0.068 119.911 119.950 -0.178 0.000 2.660 67 F HA 0.292 4.819 4.527 0.000 0.000 0.302 67 F C 0.975 176.739 175.800 -0.061 0.000 1.103 67 F CA -0.944 56.999 58.000 -0.094 0.000 1.340 67 F CB -0.855 38.100 39.000 -0.075 0.000 1.048 67 F HN -0.190 nan 8.300 nan 0.000 0.551 68 K N 0.731 121.130 120.400 -0.001 0.000 3.311 68 K HA -0.222 4.098 4.320 0.000 0.000 0.270 68 K C 0.026 176.678 176.600 0.087 0.000 0.927 68 K CA 0.438 56.734 56.287 0.016 0.000 0.706 68 K CB -0.994 31.512 32.500 0.010 0.000 1.418 68 K HN 0.187 nan 8.250 nan 0.000 0.459 69 K N 0.292 120.784 120.400 0.153 0.000 2.267 69 K HA 0.322 4.642 4.320 0.000 0.000 0.236 69 K C 0.907 177.623 176.600 0.194 0.000 1.030 69 K CA -0.353 56.019 56.287 0.142 0.000 0.930 69 K CB 0.790 33.357 32.500 0.112 0.000 1.182 69 K HN 0.275 nan 8.250 nan 0.000 0.474 70 T N -2.043 112.531 114.554 0.034 0.000 2.899 70 T HA 0.138 4.488 4.350 0.000 0.000 0.284 70 T C 0.241 174.659 174.700 -0.471 0.000 1.004 70 T CA -0.514 61.555 62.100 -0.053 0.000 1.043 70 T CB 0.628 69.477 68.868 -0.031 0.000 1.013 70 T HN 0.530 nan 8.240 nan 0.000 0.518 71 H N -0.203 118.412 119.070 -0.759 0.000 2.928 71 H HA 0.513 5.069 4.556 0.000 0.000 0.338 71 H C 0.510 175.651 175.328 -0.312 0.000 1.047 71 H CA 1.474 57.066 56.048 -0.761 0.000 1.435 71 H CB -0.178 29.419 29.762 -0.275 0.000 1.428 71 H HN 1.051 nan 8.280 nan 0.000 0.590 72 G N 1.832 110.175 108.800 -0.763 0.000 2.706 72 G HA2 0.569 4.529 3.960 0.000 0.000 0.307 72 G HA3 0.569 4.529 3.960 0.000 0.000 0.307 72 G C -1.345 173.294 174.900 -0.435 0.000 1.307 72 G CA -0.439 44.401 45.100 -0.434 0.000 0.790 72 G HN 0.876 nan 8.290 nan 0.000 0.503 73 A N -0.191 122.494 122.820 -0.225 0.000 2.322 73 A HA 0.702 5.022 4.320 0.000 0.000 0.269 73 A C -1.301 176.204 177.584 -0.130 0.000 1.094 73 A CA -1.077 50.865 52.037 -0.158 0.000 0.807 73 A CB 0.795 19.738 19.000 -0.096 0.000 1.047 73 A HN 0.291 nan 8.150 nan 0.000 0.487 74 P HA -0.136 nan 4.420 nan 0.000 0.218 74 P C 1.115 178.391 177.300 -0.041 0.000 1.146 74 P CA 2.142 65.199 63.100 -0.071 0.000 0.813 74 P CB 0.088 31.725 31.700 -0.105 0.000 0.778 75 T N -5.987 108.538 114.554 -0.049 0.000 3.069 75 T HA 0.135 4.485 4.350 0.000 0.000 0.252 75 T C 0.432 175.112 174.700 -0.033 0.000 1.053 75 T CA -0.295 61.788 62.100 -0.029 0.000 0.964 75 T CB -0.320 68.532 68.868 -0.027 0.000 1.005 75 T HN -0.085 nan 8.240 nan 0.000 0.532 76 D N 1.943 122.312 120.400 -0.050 0.000 2.304 76 D HA 0.178 4.818 4.640 0.000 0.000 0.247 76 D C 1.101 177.376 176.300 -0.041 0.000 1.089 76 D CA -0.429 53.540 54.000 -0.052 0.000 0.910 76 D CB 1.245 41.998 40.800 -0.077 0.000 1.199 76 D HN 0.007 nan 8.370 nan 0.000 0.426 77 E N 0.568 120.747 120.200 -0.035 0.000 2.106 77 E HA -0.044 4.306 4.350 0.000 0.000 0.192 77 E C -0.064 176.517 176.600 -0.031 0.000 0.984 77 E CA 0.734 57.116 56.400 -0.029 0.000 0.806 77 E CB 0.392 30.076 29.700 -0.028 0.000 0.750 77 E HN 0.179 nan 8.360 nan 0.000 0.458 78 V N 2.837 122.725 119.914 -0.042 0.000 2.350 78 V HA 0.340 4.460 4.120 0.000 0.000 0.276 78 V C 0.106 176.147 176.094 -0.087 0.000 1.028 78 V CA -0.312 61.961 62.300 -0.046 0.000 0.860 78 V CB 0.982 32.780 31.823 -0.042 0.000 0.990 78 V HN 0.223 nan 8.190 nan 0.000 0.453 79 R N 2.253 122.704 120.500 -0.083 0.000 2.728 79 R HA 0.544 4.884 4.340 0.000 0.000 0.274 79 R C -1.245 175.020 176.300 -0.058 0.000 1.030 79 R CA -1.062 54.940 56.100 -0.164 0.000 0.876 79 R CB 1.296 31.516 30.300 -0.134 0.000 1.259 79 R HN 0.615 nan 8.270 nan 0.000 0.468 80 H N -0.418 118.624 119.070 -0.047 0.000 2.505 80 H HA 0.181 4.737 4.556 0.000 0.000 0.351 80 H C 0.986 176.280 175.328 -0.058 0.000 1.151 80 H CA -0.768 55.256 56.048 -0.039 0.000 1.339 80 H CB 1.987 31.766 29.762 0.027 0.000 1.483 80 H HN 0.276 nan 8.280 nan 0.000 0.558 81 V N 2.491 122.414 119.914 0.016 0.000 2.392 81 V HA -0.224 3.896 4.120 0.000 0.000 0.249 81 V C 2.233 178.368 176.094 0.069 0.000 1.059 81 V CA 2.390 64.693 62.300 0.004 0.000 1.051 81 V CB -0.643 31.076 31.823 -0.173 0.000 0.658 81 V HN 1.070 nan 8.190 nan 0.000 0.455 82 G N -0.767 108.072 108.800 0.064 0.000 2.848 82 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 82 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 82 G C 0.126 175.009 174.900 -0.028 0.000 1.152 82 G CA -0.118 45.017 45.100 0.058 0.000 0.789 82 G HN 0.450 nan 8.290 nan 0.000 0.531 83 D N 0.786 121.181 120.400 -0.008 0.000 2.344 83 D HA 0.256 4.896 4.640 0.000 0.000 0.253 83 D C 1.060 177.336 176.300 -0.039 0.000 1.255 83 D CA 0.145 54.106 54.000 -0.064 0.000 0.894 83 D CB 1.180 41.885 40.800 -0.159 0.000 1.067 83 D HN 0.148 nan 8.370 nan 0.000 0.492 84 M N 1.022 120.600 119.600 -0.036 0.000 2.405 84 M HA 0.210 4.690 4.480 0.000 0.000 0.292 84 M C 1.236 177.507 176.300 -0.048 0.000 1.111 84 M CA -0.353 54.935 55.300 -0.020 0.000 0.979 84 M CB 0.638 33.252 32.600 0.023 0.000 1.426 84 M HN 0.514 nan 8.290 nan 0.000 0.509 85 G N 2.375 111.160 108.800 -0.026 0.000 2.583 85 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 85 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 85 G C -0.268 174.661 174.900 0.048 0.000 1.203 85 G CA -0.245 44.847 45.100 -0.013 0.000 0.987 85 G HN 0.500 nan 8.290 nan 0.000 0.554 86 N N 0.279 118.976 118.700 -0.004 0.000 2.269 86 N HA 0.547 5.287 4.740 0.000 0.000 0.304 86 N C -0.053 175.416 175.510 -0.068 0.000 1.072 86 N CA 0.225 53.276 53.050 0.001 0.000 0.802 86 N CB 2.348 40.836 38.487 0.002 0.000 1.348 86 N HN 1.134 nan 8.380 nan 0.000 0.484 87 V N -0.520 119.321 119.914 -0.121 0.000 2.532 87 V HA 0.572 4.692 4.120 0.000 0.000 0.295 87 V C -0.050 176.000 176.094 -0.074 0.000 1.041 87 V CA -0.678 61.504 62.300 -0.197 0.000 0.926 87 V CB 1.277 32.772 31.823 -0.547 0.000 0.992 87 V HN 0.370 nan 8.190 nan 0.000 0.457 88 K N 3.113 123.509 120.400 -0.007 0.000 2.211 88 K HA 0.541 4.861 4.320 0.000 0.000 0.275 88 K C 0.303 176.915 176.600 0.021 0.000 1.024 88 K CA 0.083 56.376 56.287 0.009 0.000 0.887 88 K CB 1.284 33.797 32.500 0.021 0.000 1.084 88 K HN 1.122 nan 8.250 nan 0.000 0.463 89 T N -0.409 114.149 114.554 0.007 0.000 2.909 89 T HA 0.379 4.729 4.350 0.000 0.000 0.286 89 T C 0.151 174.857 174.700 0.010 0.000 1.002 89 T CA -0.956 61.149 62.100 0.009 0.000 1.074 89 T CB 0.949 69.817 68.868 0.001 0.000 0.984 89 T HN 0.545 nan 8.240 nan 0.000 0.495 90 D N 0.984 121.390 120.400 0.010 0.000 2.511 90 D HA 0.117 4.757 4.640 0.000 0.000 0.276 90 D C 1.488 177.791 176.300 0.004 0.000 1.220 90 D CA -0.688 53.316 54.000 0.006 0.000 1.077 90 D CB 0.310 41.112 40.800 0.004 0.000 1.126 90 D HN 0.660 nan 8.370 nan 0.000 0.583 91 E N -0.100 120.102 120.200 0.003 0.000 2.267 91 E HA -0.259 4.091 4.350 0.000 0.000 0.197 91 E C 0.165 176.766 176.600 0.002 0.000 0.998 91 E CA 1.179 57.581 56.400 0.003 0.000 0.830 91 E CB -0.784 28.917 29.700 0.002 0.000 0.751 91 E HN 0.536 nan 8.360 nan 0.000 0.491 92 N N -0.124 118.578 118.700 0.002 0.000 2.214 92 N HA 0.244 4.984 4.740 0.000 0.000 0.214 92 N C 0.524 176.035 175.510 0.002 0.000 1.132 92 N CA 0.429 53.480 53.050 0.002 0.000 0.856 92 N CB 1.347 39.834 38.487 0.000 0.000 1.020 92 N HN 0.333 nan 8.380 nan 0.000 0.509 93 G N -0.106 108.696 108.800 0.003 0.000 2.143 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.249 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.249 93 G C -0.141 174.761 174.900 0.003 0.000 0.981 93 G CA 0.054 45.156 45.100 0.003 0.000 0.665 93 G HN 0.178 nan 8.290 nan 0.000 0.528 94 V N 0.578 120.495 119.914 0.005 0.000 2.481 94 V HA 0.788 4.908 4.120 0.000 0.000 0.286 94 V C 0.607 176.712 176.094 0.019 0.000 1.042 94 V CA -0.087 62.218 62.300 0.008 0.000 0.928 94 V CB 1.693 33.518 31.823 0.003 0.000 0.986 94 V HN 1.163 nan 8.190 nan 0.000 0.462 95 A N 5.181 128.023 122.820 0.037 0.000 2.318 95 A HA 0.828 5.148 4.320 0.000 0.000 0.317 95 A C -0.423 177.257 177.584 0.160 0.000 1.159 95 A CA -0.615 51.485 52.037 0.106 0.000 0.799 95 A CB 0.902 19.921 19.000 0.031 0.000 1.194 95 A HN 0.768 nan 8.150 nan 0.000 0.479 96 K N 2.341 122.788 120.400 0.079 0.000 2.550 96 K HA 0.603 4.923 4.320 0.000 0.000 0.252 96 K C -0.359 175.977 176.600 -0.441 0.000 0.943 96 K CA 0.148 56.295 56.287 -0.234 0.000 0.806 96 K CB 1.867 34.289 32.500 -0.130 0.000 1.289 96 K HN 1.517 nan 8.250 nan 0.000 0.435 97 G N 0.832 109.039 108.800 -0.988 0.000 2.336 97 G HA2 0.406 4.366 3.960 0.000 0.000 0.286 97 G HA3 0.406 4.366 3.960 0.000 0.000 0.286 97 G C -1.642 172.843 174.900 -0.691 0.000 1.269 97 G CA -0.102 44.626 45.100 -0.620 0.000 0.873 97 G HN 0.946 nan 8.290 nan 0.000 0.494 98 S N -1.532 114.085 115.700 -0.139 0.000 2.615 98 S HA 0.916 5.386 4.470 0.000 0.000 0.268 98 S C -1.109 173.660 174.600 0.282 0.000 1.146 98 S CA -0.166 58.035 58.200 0.001 0.000 0.818 98 S CB 1.748 64.862 63.200 -0.143 0.000 1.111 98 S HN 2.306 nan 8.310 nan 0.000 0.465 99 F N -1.655 118.351 119.950 0.093 0.000 2.773 99 F HA 0.848 5.375 4.527 0.000 0.000 0.314 99 F C -1.414 174.431 175.800 0.075 0.000 1.160 99 F CA -1.200 56.853 58.000 0.088 0.000 0.920 99 F CB 0.840 39.916 39.000 0.126 0.000 1.323 99 F HN 0.688 nan 8.300 nan 0.000 0.457 100 K N 0.309 120.837 120.400 0.213 0.000 2.208 100 K HA 0.583 4.903 4.320 0.000 0.000 0.247 100 K C -1.933 174.808 176.600 0.236 0.000 0.953 100 K CA -0.718 55.634 56.287 0.109 0.000 0.837 100 K CB 2.100 34.648 32.500 0.079 0.000 1.131 100 K HN 0.761 nan 8.250 nan 0.000 0.431 101 D N -0.525 119.978 120.400 0.172 0.000 2.934 101 D HA 0.231 4.871 4.640 0.000 0.000 0.230 101 D C -0.222 176.158 176.300 0.134 0.000 1.204 101 D CA -0.334 53.786 54.000 0.200 0.000 0.873 101 D CB 1.846 42.811 40.800 0.275 0.000 1.645 101 D HN 0.301 nan 8.370 nan 0.000 0.502 102 S N 1.797 117.565 115.700 0.114 0.000 2.501 102 S HA 0.099 4.569 4.470 0.000 0.000 0.220 102 S C 1.586 176.245 174.600 0.099 0.000 0.997 102 S CA 0.145 58.399 58.200 0.089 0.000 0.919 102 S CB 0.058 63.298 63.200 0.066 0.000 0.778 102 S HN 0.521 nan 8.310 nan 0.000 0.523 103 L N 0.577 121.870 121.223 0.117 0.000 2.202 103 L HA 0.266 4.606 4.340 0.000 0.000 0.205 103 L C 0.331 177.291 176.870 0.149 0.000 1.083 103 L CA 0.506 55.429 54.840 0.138 0.000 0.790 103 L CB -0.182 41.959 42.059 0.138 0.000 0.942 103 L HN 0.203 nan 8.230 nan 0.000 0.452 104 I N 1.183 121.843 120.570 0.151 0.000 2.533 104 I HA -0.014 4.156 4.170 0.000 0.000 0.284 104 I C -0.014 176.174 176.117 0.117 0.000 1.109 104 I CA 0.775 62.165 61.300 0.149 0.000 1.412 104 I CB 0.332 38.444 38.000 0.187 0.000 1.396 104 I HN 0.079 nan 8.210 nan 0.000 0.543 105 K N 6.372 126.822 120.400 0.084 0.000 2.502 105 K HA 0.454 4.774 4.320 0.000 0.000 0.257 105 K C -0.071 176.524 176.600 -0.009 0.000 0.938 105 K CA -0.752 55.567 56.287 0.054 0.000 0.819 105 K CB 2.427 34.971 32.500 0.074 0.000 1.333 105 K HN 0.467 nan 8.250 nan 0.000 0.434 106 L N 1.693 122.909 121.223 -0.012 0.000 2.590 106 L HA 0.328 4.668 4.340 0.000 0.000 0.227 106 L C 0.275 177.129 176.870 -0.027 0.000 1.099 106 L CA 0.306 55.117 54.840 -0.049 0.000 0.872 106 L CB 0.074 42.115 42.059 -0.029 0.000 1.088 106 L HN 0.441 nan 8.230 nan 0.000 0.479 107 I N -0.451 120.119 120.570 0.001 0.000 2.646 107 I HA 0.699 4.869 4.170 0.000 0.000 0.299 107 I C 0.506 176.636 176.117 0.022 0.000 1.036 107 I CA -0.603 60.702 61.300 0.008 0.000 1.074 107 I CB 1.867 39.876 38.000 0.016 0.000 1.258 107 I HN 0.069 nan 8.210 nan 0.000 0.430 108 G N 5.348 114.160 108.800 0.021 0.000 2.655 108 G HA2 -0.112 3.848 3.960 0.000 0.000 0.680 108 G HA3 -0.112 3.848 3.960 0.000 0.000 0.680 108 G C -2.183 172.740 174.900 0.039 0.000 1.302 108 G CA -0.442 44.680 45.100 0.036 0.000 0.872 108 G HN 0.500 nan 8.290 nan 0.000 0.540 109 P HA -0.047 nan 4.420 nan 0.000 0.225 109 P C 1.380 178.727 177.300 0.078 0.000 1.148 109 P CA 2.271 65.406 63.100 0.058 0.000 0.779 109 P CB -0.145 31.596 31.700 0.068 0.000 0.780 110 T N -4.317 110.300 114.554 0.105 0.000 3.214 110 T HA 0.186 4.536 4.350 0.000 0.000 0.264 110 T C 0.653 175.434 174.700 0.136 0.000 1.012 110 T CA -0.449 61.762 62.100 0.186 0.000 0.901 110 T CB -0.722 68.240 68.868 0.157 0.000 1.070 110 T HN -0.046 nan 8.240 nan 0.000 0.561 111 S N 1.273 116.982 115.700 0.014 0.000 2.558 111 S HA 0.105 4.575 4.470 0.000 0.000 0.291 111 S C 1.455 175.917 174.600 -0.230 0.000 1.306 111 S CA -0.055 58.100 58.200 -0.075 0.000 1.056 111 S CB 0.510 63.663 63.200 -0.077 0.000 0.836 111 S HN 0.666 nan 8.310 nan 0.000 0.504 112 V N 3.538 123.284 119.914 -0.279 0.000 3.649 112 V HA 0.333 4.453 4.120 0.000 0.000 0.275 112 V C 0.473 176.327 176.094 -0.400 0.000 1.281 112 V CA -0.184 61.851 62.300 -0.441 0.000 1.143 112 V CB -0.394 31.166 31.823 -0.438 0.000 0.892 112 V HN 0.538 nan 8.190 nan 0.000 0.441 113 V N 2.775 122.515 119.914 -0.291 0.000 2.529 113 V HA 0.568 4.688 4.120 0.000 0.000 0.292 113 V C 1.618 177.598 176.094 -0.190 0.000 1.028 113 V CA 1.287 63.454 62.300 -0.221 0.000 1.074 113 V CB -0.146 31.590 31.823 -0.145 0.000 0.958 113 V HN 0.887 nan 8.190 nan 0.000 0.481 114 G N 4.427 113.133 108.800 -0.157 0.000 2.175 114 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 114 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 114 G C 0.306 175.133 174.900 -0.121 0.000 0.982 114 G CA 0.189 45.222 45.100 -0.112 0.000 0.641 114 G HN 0.613 nan 8.290 nan 0.000 0.527 115 R N -0.283 120.101 120.500 -0.193 0.000 2.867 115 R HA 0.783 5.123 4.340 0.000 0.000 0.227 115 R C -0.236 175.993 176.300 -0.119 0.000 1.372 115 R CA -0.346 55.637 56.100 -0.195 0.000 1.083 115 R CB 0.916 30.984 30.300 -0.387 0.000 1.596 115 R HN 0.151 nan 8.270 nan 0.000 0.522 116 S N -0.024 115.635 115.700 -0.068 0.000 2.568 116 S HA 0.462 4.932 4.470 0.000 0.000 0.302 116 S C -0.843 173.761 174.600 0.007 0.000 1.082 116 S CA -0.767 57.424 58.200 -0.015 0.000 1.009 116 S CB 2.104 65.315 63.200 0.017 0.000 1.069 116 S HN 0.203 nan 8.310 nan 0.000 0.500 117 V N 2.634 122.565 119.914 0.029 0.000 2.459 117 V HA 0.594 4.714 4.120 0.000 0.000 0.295 117 V C -0.554 175.563 176.094 0.039 0.000 1.029 117 V CA -0.535 61.794 62.300 0.048 0.000 0.874 117 V CB 1.659 33.566 31.823 0.141 0.000 0.985 117 V HN 0.650 nan 8.190 nan 0.000 0.438 118 V N 5.597 125.525 119.914 0.023 0.000 2.656 118 V HA 0.512 4.632 4.120 0.000 0.000 0.307 118 V C -0.693 175.440 176.094 0.064 0.000 1.051 118 V CA -0.653 61.614 62.300 -0.054 0.000 0.893 118 V CB 2.185 33.815 31.823 -0.323 0.000 0.999 118 V HN 0.642 nan 8.190 nan 0.000 0.426 119 I N 4.553 125.143 120.570 0.032 0.000 2.354 119 I HA 0.480 4.650 4.170 0.000 0.000 0.292 119 I C 0.034 176.093 176.117 -0.097 0.000 0.989 119 I CA -0.244 61.115 61.300 0.100 0.000 1.188 119 I CB 1.131 39.182 38.000 0.085 0.000 1.342 119 I HN 0.614 nan 8.210 nan 0.000 0.457 120 H N 5.523 124.664 119.070 0.118 0.000 2.495 120 H HA 0.387 4.943 4.556 0.000 0.000 0.350 120 H C 0.387 175.747 175.328 0.054 0.000 1.202 120 H CA -0.116 55.983 56.048 0.085 0.000 1.322 120 H CB 1.625 31.450 29.762 0.105 0.000 1.544 120 H HN 0.646 nan 8.280 nan 0.000 0.565 121 A N 1.577 124.510 122.820 0.187 0.000 2.218 121 A HA 0.231 4.551 4.320 0.000 0.000 0.209 121 A C 1.193 178.836 177.584 0.097 0.000 1.168 121 A CA 0.816 52.916 52.037 0.106 0.000 0.804 121 A CB 0.092 19.140 19.000 0.080 0.000 0.834 121 A HN 0.649 nan 8.150 nan 0.000 0.482 122 G N -1.426 107.449 108.800 0.126 0.000 2.816 122 G HA2 0.489 4.449 3.960 0.000 0.000 0.288 122 G HA3 0.489 4.449 3.960 0.000 0.000 0.288 122 G C -0.883 174.058 174.900 0.068 0.000 1.334 122 G CA -0.543 44.601 45.100 0.073 0.000 0.978 122 G HN 0.242 nan 8.290 nan 0.000 0.493 123 Q N 0.157 119.979 119.800 0.038 0.000 2.261 123 Q HA 0.229 4.569 4.340 0.000 0.000 0.252 123 Q C -0.938 175.075 176.000 0.021 0.000 0.915 123 Q CA -0.574 55.249 55.803 0.033 0.000 0.915 123 Q CB 1.154 29.905 28.738 0.022 0.000 1.204 123 Q HN 0.440 nan 8.270 nan 0.000 0.421 124 D N 2.695 123.119 120.400 0.040 0.000 2.351 124 D HA -0.041 4.599 4.640 0.000 0.000 0.251 124 D C -0.013 176.322 176.300 0.059 0.000 1.137 124 D CA -0.182 53.851 54.000 0.056 0.000 0.879 124 D CB 1.083 41.957 40.800 0.123 0.000 1.181 124 D HN 0.707 nan 8.370 nan 0.000 0.448 125 D N 3.891 124.322 120.400 0.053 0.000 2.324 125 D HA -0.060 4.580 4.640 0.000 0.000 0.235 125 D C 1.208 177.548 176.300 0.068 0.000 1.095 125 D CA -0.151 53.875 54.000 0.043 0.000 0.871 125 D CB -0.597 40.214 40.800 0.018 0.000 0.906 125 D HN 0.554 nan 8.370 nan 0.000 0.522 126 L N -1.082 120.212 121.223 0.119 0.000 4.137 126 L HA -0.273 4.067 4.340 0.000 0.000 0.421 126 L C 1.392 178.299 176.870 0.062 0.000 1.162 126 L CA 0.330 55.211 54.840 0.069 0.000 0.978 126 L CB -2.100 39.959 42.059 0.001 0.000 1.957 126 L HN 0.455 nan 8.230 nan 0.000 0.978 127 G N -0.562 108.356 108.800 0.197 0.000 2.155 127 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 127 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 127 G C 0.685 175.613 174.900 0.047 0.000 0.983 127 G CA 0.817 46.009 45.100 0.153 0.000 0.676 127 G HN 0.518 nan 8.290 nan 0.000 0.528 128 K N 0.232 120.652 120.400 0.032 0.000 2.374 128 K HA 0.350 4.670 4.320 0.000 0.000 0.196 128 K C 1.795 178.401 176.600 0.009 0.000 1.023 128 K CA 0.343 56.636 56.287 0.011 0.000 1.103 128 K CB 0.448 32.950 32.500 0.003 0.000 0.848 128 K HN 0.428 nan 8.250 nan 0.000 0.528 129 G N 0.543 109.350 108.800 0.012 0.000 2.606 129 G HA2 -0.031 3.929 3.960 0.000 0.000 0.252 129 G HA3 -0.031 3.929 3.960 0.000 0.000 0.252 129 G C -0.742 174.159 174.900 0.001 0.000 1.206 129 G CA -0.260 44.843 45.100 0.004 0.000 0.861 129 G HN 0.050 nan 8.290 nan 0.000 0.561 130 D N 0.410 120.809 120.400 -0.002 0.000 2.514 130 D HA 0.391 5.031 4.640 0.000 0.000 0.267 130 D C 0.340 176.637 176.300 -0.005 0.000 1.165 130 D CA -0.173 53.826 54.000 -0.003 0.000 0.958 130 D CB 0.312 41.110 40.800 -0.002 0.000 0.992 130 D HN 0.486 nan 8.370 nan 0.000 0.506 131 T N -1.022 113.528 114.554 -0.007 0.000 2.681 131 T HA 0.368 4.718 4.350 0.000 0.000 0.296 131 T C 0.721 175.414 174.700 -0.011 0.000 1.157 131 T CA -0.644 61.450 62.100 -0.009 0.000 1.025 131 T CB 1.252 70.112 68.868 -0.013 0.000 1.441 131 T HN -0.150 nan 8.240 nan 0.000 0.504 132 E N -0.108 120.084 120.200 -0.013 0.000 2.340 132 E HA 0.159 4.509 4.350 0.000 0.000 0.194 132 E C 1.722 178.308 176.600 -0.023 0.000 0.996 132 E CA 0.118 56.510 56.400 -0.013 0.000 0.869 132 E CB 0.040 29.734 29.700 -0.010 0.000 0.835 132 E HN 0.532 nan 8.360 nan 0.000 0.493 133 E N 0.413 120.593 120.200 -0.033 0.000 2.268 133 E HA -0.079 4.271 4.350 0.000 0.000 0.195 133 E C 1.820 178.372 176.600 -0.081 0.000 0.995 133 E CA 0.423 56.788 56.400 -0.058 0.000 0.836 133 E CB 0.002 29.668 29.700 -0.056 0.000 0.763 133 E HN 0.135 nan 8.360 nan 0.000 0.491 134 S N 0.249 115.919 115.700 -0.049 0.000 2.356 134 S HA -0.072 4.398 4.470 0.000 0.000 0.223 134 S C 1.950 176.544 174.600 -0.011 0.000 1.032 134 S CA 0.768 58.947 58.200 -0.035 0.000 1.005 134 S CB -0.054 63.144 63.200 -0.003 0.000 0.867 134 S HN 0.228 nan 8.310 nan 0.000 0.449 135 L N 0.426 121.651 121.223 0.004 0.000 2.376 135 L HA 0.043 4.383 4.340 0.000 0.000 0.219 135 L C 2.561 179.460 176.870 0.048 0.000 1.133 135 L CA 0.672 55.530 54.840 0.031 0.000 0.816 135 L CB -0.216 41.852 42.059 0.016 0.000 0.933 135 L HN 0.200 nan 8.230 nan 0.000 0.449 136 K N -0.346 120.045 120.400 -0.015 0.000 2.108 136 K HA 0.021 4.341 4.320 0.000 0.000 0.204 136 K C 2.053 178.539 176.600 -0.189 0.000 1.036 136 K CA 1.871 58.138 56.287 -0.034 0.000 0.965 136 K CB 0.034 32.485 32.500 -0.081 0.000 0.804 136 K HN 0.328 nan 8.250 nan 0.000 0.454 137 T N -4.510 109.830 114.554 -0.355 0.000 2.989 137 T HA 0.221 4.571 4.350 0.000 0.000 0.250 137 T C 1.271 175.471 174.700 -0.833 0.000 0.981 137 T CA 0.884 62.622 62.100 -0.602 0.000 0.980 137 T CB 0.921 69.570 68.868 -0.365 0.000 1.133 137 T HN 0.323 nan 8.240 nan 0.000 0.489 138 G N 2.252 110.708 108.800 -0.573 0.000 2.176 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 138 G C 0.333 175.138 174.900 -0.158 0.000 0.986 138 G CA 0.009 44.915 45.100 -0.323 0.000 0.643 138 G HN 0.616 nan 8.290 nan 0.000 0.522 139 N N -1.448 117.146 118.700 -0.177 0.000 2.721 139 N HA -0.269 4.471 4.740 0.000 0.000 0.249 139 N C 1.404 176.846 175.510 -0.113 0.000 1.072 139 N CA 1.374 54.355 53.050 -0.115 0.000 0.710 139 N CB -1.282 37.167 38.487 -0.063 0.000 0.993 139 N HN 1.561 nan 8.380 nan 0.000 0.547 140 A N -0.158 122.537 122.820 -0.209 0.000 2.206 140 A HA 0.400 4.720 4.320 0.000 0.000 0.211 140 A C 1.568 179.088 177.584 -0.107 0.000 1.158 140 A CA 1.660 53.566 52.037 -0.219 0.000 0.761 140 A CB -0.175 18.551 19.000 -0.457 0.000 0.801 140 A HN 1.184 nan 8.150 nan 0.000 0.473 141 G N -0.980 107.782 108.800 -0.063 0.000 2.584 141 G HA2 -0.142 3.818 3.960 0.000 0.000 0.229 141 G HA3 -0.142 3.818 3.960 0.000 0.000 0.229 141 G C -2.639 172.392 174.900 0.219 0.000 1.320 141 G CA -0.392 44.748 45.100 0.066 0.000 0.891 141 G HN 0.361 nan 8.290 nan 0.000 0.573 142 P HA 0.349 nan 4.420 nan 0.000 0.270 142 P C -0.131 177.270 177.300 0.168 0.000 1.227 142 P CA 0.209 63.400 63.100 0.152 0.000 0.788 142 P CB 0.192 31.941 31.700 0.082 0.000 0.926 143 R N 2.260 122.774 120.500 0.023 0.000 2.505 143 R HA 0.209 4.549 4.340 0.000 0.000 0.284 143 R C -1.551 174.701 176.300 -0.080 0.000 1.324 143 R CA -1.283 54.729 56.100 -0.147 0.000 1.432 143 R CB 0.596 30.771 30.300 -0.209 0.000 1.107 143 R HN 0.458 nan 8.270 nan 0.000 0.587 144 P HA -0.130 nan 4.420 nan 0.000 0.218 144 P C -0.042 177.243 177.300 -0.025 0.000 1.149 144 P CA 1.103 64.191 63.100 -0.021 0.000 0.817 144 P CB 0.491 32.190 31.700 -0.002 0.000 0.785 145 A N -1.139 121.657 122.820 -0.040 0.000 2.587 145 A HA 0.671 4.991 4.320 0.000 0.000 0.293 145 A C -0.796 176.769 177.584 -0.032 0.000 1.087 145 A CA -0.210 51.815 52.037 -0.021 0.000 0.692 145 A CB 1.208 20.211 19.000 0.005 0.000 1.291 145 A HN 0.375 nan 8.150 nan 0.000 0.407 146 c N -1.218 117.374 118.600 -0.012 0.000 3.312 146 c HA 1.015 5.585 4.570 0.000 0.000 0.332 146 c C -0.042 174.059 174.090 0.018 0.000 1.340 146 c CA -0.136 56.187 56.329 -0.010 0.000 1.265 146 c CB 1.188 43.661 42.510 -0.062 0.000 1.563 146 c HN 2.385 nan 8.230 nan 0.000 0.471 147 G N -0.003 108.816 108.800 0.032 0.000 2.732 147 G HA2 0.631 4.591 3.960 0.000 0.000 0.296 147 G HA3 0.631 4.591 3.960 0.000 0.000 0.296 147 G C -1.552 173.368 174.900 0.032 0.000 1.448 147 G CA -0.501 44.623 45.100 0.040 0.000 0.911 147 G HN 1.312 nan 8.290 nan 0.000 0.528 148 V N 1.793 121.718 119.914 0.019 0.000 2.530 148 V HA 0.270 4.391 4.120 0.000 0.000 0.282 148 V C 0.600 176.692 176.094 -0.003 0.000 1.048 148 V CA -0.337 61.961 62.300 -0.003 0.000 0.997 148 V CB 1.194 33.013 31.823 -0.006 0.000 0.987 148 V HN 0.558 nan 8.190 nan 0.000 0.477 149 I N 4.742 125.282 120.570 -0.051 0.000 2.421 149 I HA 0.394 4.564 4.170 0.000 0.000 0.291 149 I C 1.034 177.107 176.117 -0.073 0.000 1.089 149 I CA 0.684 61.934 61.300 -0.082 0.000 1.354 149 I CB 0.302 38.130 38.000 -0.286 0.000 1.413 149 I HN 0.751 nan 8.210 nan 0.000 0.513 150 G N 6.317 115.105 108.800 -0.021 0.000 2.537 150 G HA2 0.713 4.673 3.960 0.000 0.000 0.323 150 G HA3 0.713 4.673 3.960 0.000 0.000 0.323 150 G C -0.549 174.345 174.900 -0.010 0.000 1.207 150 G CA -0.844 44.244 45.100 -0.020 0.000 0.976 150 G HN 0.371 nan 8.290 nan 0.000 0.487 151 L N -0.276 120.939 121.223 -0.013 0.000 2.439 151 L HA 0.657 4.997 4.340 0.000 0.000 0.261 151 L C 0.864 177.740 176.870 0.010 0.000 1.153 151 L CA -0.170 54.668 54.840 -0.004 0.000 0.808 151 L CB 1.666 43.719 42.059 -0.011 0.000 1.126 151 L HN 0.636 nan 8.230 nan 0.000 0.460 152 T N 0.123 114.687 114.554 0.016 0.000 2.661 152 T HA 0.288 4.638 4.350 0.000 0.000 0.305 152 T C -1.613 173.097 174.700 0.016 0.000 1.441 152 T CA -0.798 61.312 62.100 0.018 0.000 0.999 152 T CB 1.404 70.289 68.868 0.027 0.000 1.650 152 T HN 0.858 nan 8.240 nan 0.000 0.489 153 N N 0.000 118.709 118.700 0.015 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.057 53.050 0.012 0.000 0.885 153 N CB 0.000 38.492 38.487 0.008 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667