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 3izr_1_M DATA FIRST_RESID 1 DATA SEQUENCE MSKRGRGGSA GNKFRMSLGL PVAATVNCAD NTGAKNLYII SVKGIKGRLN DATA SEQUENCE RLPSACVGDM VMATVKKGKP DLRKKVMPAV IVRQRKPWRR KDGVFMYFED DATA SEQUENCE NAGVIVNPKG EMKGSAITGP IGKECADLWP RIASAANAIV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N 1.432 117.136 115.700 0.008 0.000 2.544 2 S HA 0.646 5.117 4.470 0.000 0.000 0.290 2 S C 0.524 175.131 174.600 0.011 0.000 1.276 2 S CA 0.602 58.808 58.200 0.010 0.000 1.075 2 S CB -0.723 nan 63.200 nan 0.000 0.849 2 S HN 2.321 nan 8.310 nan 0.000 0.494 3 K N 1.411 121.818 120.400 0.012 0.000 2.412 3 K HA 0.623 4.943 4.320 0.000 0.000 0.281 3 K C 0.489 177.098 176.600 0.015 0.000 1.027 3 K CA 0.309 56.603 56.287 0.012 0.000 0.989 3 K CB -0.547 nan 32.500 nan 0.000 0.935 3 K HN 1.377 nan 8.250 nan 0.000 0.475 4 R N 0.255 120.765 120.500 0.015 0.000 2.560 4 R HA 0.835 5.176 4.340 0.000 0.000 0.270 4 R C 0.926 177.240 176.300 0.023 0.000 1.074 4 R CA 0.203 56.314 56.100 0.019 0.000 1.140 4 R CB 0.727 nan 30.300 nan 0.000 1.073 4 R HN 2.215 nan 8.270 nan 0.000 0.527 5 G N -2.664 106.154 108.800 0.029 0.000 2.324 5 G HA2 0.671 4.631 3.960 0.000 0.000 0.293 5 G HA3 0.671 4.631 3.960 0.000 0.000 0.293 5 G C -0.269 174.656 174.900 0.043 0.000 1.297 5 G CA 0.542 45.662 45.100 0.032 0.000 0.853 5 G HN 2.362 nan 8.290 nan 0.000 0.535 6 R N -1.691 118.835 120.500 0.044 0.000 1.052 6 R HA 0.574 4.914 4.340 0.000 0.000 0.427 6 R C 1.625 177.983 176.300 0.096 0.000 1.365 6 R CA 1.436 57.571 56.100 0.058 0.000 1.346 6 R CB -1.923 nan 30.300 nan 0.000 3.713 6 R HN 3.415 nan 8.270 nan 0.000 0.503 7 G N -0.990 107.879 108.800 0.116 0.000 3.190 7 G HA2 0.579 4.540 3.960 0.000 0.000 0.686 7 G HA3 0.579 4.540 3.960 0.000 0.000 0.686 7 G C 0.647 175.633 174.900 0.144 0.000 1.033 7 G CA 1.323 46.554 45.100 0.218 0.000 0.797 7 G HN 3.122 nan 8.290 nan 0.000 0.567 8 G N -0.243 108.636 108.800 0.132 0.000 2.273 8 G HA2 0.541 4.501 3.960 0.000 0.000 0.162 8 G HA3 0.541 4.501 3.960 0.000 0.000 0.162 8 G C 1.114 176.005 174.900 -0.015 0.000 1.006 8 G CA 1.327 46.466 45.100 0.065 0.000 0.704 8 G HN 3.300 nan 8.290 nan 0.000 0.487 9 S N -1.563 114.074 115.700 -0.104 0.000 3.827 9 S HA 0.501 4.971 4.470 0.000 0.000 0.631 9 S C 0.884 175.368 174.600 -0.194 0.000 2.191 9 S CA 1.555 59.600 58.200 -0.258 0.000 3.216 9 S CB -1.320 nan 63.200 nan 0.000 0.287 9 S HN 2.632 nan 8.310 nan 0.000 1.176 10 A N -1.128 121.580 122.820 -0.186 0.000 2.557 10 A HA 0.884 5.204 4.320 0.000 0.000 0.292 10 A C 0.502 178.015 177.584 -0.118 0.000 1.139 10 A CA 0.618 52.571 52.037 -0.140 0.000 0.665 10 A CB 0.215 nan 19.000 nan 0.000 1.285 10 A HN 2.504 nan 8.150 nan 0.000 0.433 11 G N 1.411 110.151 108.800 -0.100 0.000 2.661 11 G HA2 0.289 4.249 3.960 0.000 0.000 0.292 11 G HA3 0.289 4.249 3.960 0.000 0.000 0.292 11 G C 0.839 175.674 174.900 -0.108 0.000 0.781 11 G CA 0.676 45.721 45.100 -0.092 0.000 1.860 11 G HN 0.893 nan 8.290 nan 0.000 0.512 12 N N 3.034 121.685 118.700 -0.080 0.000 1.876 12 N HA -0.403 4.337 4.740 0.000 0.000 0.139 12 N C 1.769 177.213 175.510 -0.110 0.000 0.592 12 N CA 2.980 56.015 53.050 -0.025 0.000 0.827 12 N CB -0.091 38.414 38.487 0.030 0.000 0.828 12 N HN 0.860 nan 8.380 nan 0.000 1.260 13 K N -5.168 115.118 120.400 -0.190 0.000 3.421 13 K HA -0.093 4.227 4.320 0.000 0.000 0.219 13 K C -0.570 175.867 176.600 -0.272 0.000 0.946 13 K CA 0.432 56.514 56.287 -0.343 0.000 0.994 13 K CB -1.240 30.941 32.500 -0.532 0.000 1.580 13 K HN 0.134 nan 8.250 nan 0.000 0.706 14 F N 1.593 121.480 119.950 -0.106 0.000 2.712 14 F HA 0.677 5.204 4.527 0.000 0.000 0.367 14 F C 0.254 175.696 175.800 -0.597 0.000 1.132 14 F CA -1.222 56.578 58.000 -0.333 0.000 1.066 14 F CB 0.764 39.618 39.000 -0.242 0.000 1.416 14 F HN -0.165 nan 8.300 nan 0.000 0.515 15 R N 1.234 121.394 120.500 -0.567 0.000 2.494 15 R HA 0.584 4.925 4.340 0.000 0.000 0.305 15 R C -1.281 174.657 176.300 -0.603 0.000 0.959 15 R CA -0.782 55.033 56.100 -0.476 0.000 0.864 15 R CB 1.967 32.097 30.300 -0.285 0.000 1.159 15 R HN 0.565 nan 8.270 nan 0.000 0.446 16 M N 0.934 120.316 119.600 -0.363 0.000 2.464 16 M HA 0.347 4.828 4.480 0.000 0.000 0.308 16 M C -0.989 175.325 176.300 0.023 0.000 1.127 16 M CA -0.470 54.772 55.300 -0.096 0.000 0.913 16 M CB 2.173 34.817 32.600 0.073 0.000 1.689 16 M HN 0.334 nan 8.290 nan 0.000 0.445 17 S N 4.821 120.585 115.700 0.107 0.000 2.475 17 S HA 0.593 5.063 4.470 0.000 0.000 0.281 17 S C -0.461 174.210 174.600 0.117 0.000 1.198 17 S CA -0.758 57.501 58.200 0.097 0.000 1.063 17 S CB 0.009 63.270 63.200 0.101 0.000 0.972 17 S HN 0.722 nan 8.310 nan 0.000 0.486 18 L N 2.873 124.148 121.223 0.087 0.000 2.559 18 L HA 0.192 4.532 4.340 0.000 0.000 0.274 18 L C 1.456 178.375 176.870 0.081 0.000 1.205 18 L CA -0.084 54.806 54.840 0.084 0.000 0.907 18 L CB -0.142 41.951 42.059 0.056 0.000 1.153 18 L HN 0.905 nan 8.230 nan 0.000 0.490 19 G N 4.174 113.026 108.800 0.087 0.000 2.833 19 G HA2 0.310 4.271 3.960 0.000 0.000 0.214 19 G HA3 0.310 4.271 3.960 0.000 0.000 0.214 19 G C 0.226 175.151 174.900 0.041 0.000 1.075 19 G CA -0.194 44.949 45.100 0.071 0.000 0.799 19 G HN 0.357 nan 8.290 nan 0.000 0.541 20 L N 3.106 124.348 121.223 0.032 0.000 2.318 20 L HA 0.396 4.736 4.340 0.000 0.000 0.277 20 L C -2.179 174.683 176.870 -0.014 0.000 1.008 20 L CA -1.990 52.851 54.840 0.001 0.000 0.846 20 L CB 2.510 44.568 42.059 -0.001 0.000 1.220 20 L HN -0.082 nan 8.230 nan 0.000 0.423 21 P HA 0.069 nan 4.420 nan 0.000 0.274 21 P C -0.248 177.003 177.300 -0.081 0.000 1.260 21 P CA -0.378 62.697 63.100 -0.041 0.000 0.793 21 P CB 0.544 32.223 31.700 -0.035 0.000 1.048 22 V N -3.965 115.905 119.914 -0.073 0.000 2.814 22 V HA 0.251 4.371 4.120 0.000 0.000 0.307 22 V C 1.312 177.281 176.094 -0.209 0.000 1.089 22 V CA 0.379 62.614 62.300 -0.109 0.000 1.212 22 V CB -1.205 30.590 31.823 -0.046 0.000 0.912 22 V HN 0.984 nan 8.190 nan 0.000 0.497 23 A N 1.438 123.996 122.820 -0.436 0.000 3.383 23 A HA -0.054 4.267 4.320 0.000 0.000 0.264 23 A C 1.122 178.239 177.584 -0.778 0.000 1.154 23 A CA 0.922 52.432 52.037 -0.879 0.000 1.179 23 A CB -2.148 16.670 19.000 -0.303 0.000 1.133 23 A HN 2.779 nan 8.150 nan 0.000 0.933 24 A N 0.621 123.175 122.820 -0.444 0.000 2.498 24 A HA 0.540 4.860 4.320 0.000 0.000 0.239 24 A C 0.773 178.220 177.584 -0.228 0.000 1.068 24 A CA 1.120 53.004 52.037 -0.254 0.000 0.766 24 A CB -0.119 18.797 19.000 -0.140 0.000 1.003 24 A HN 1.889 nan 8.150 nan 0.000 0.497 25 T N -0.443 114.059 114.554 -0.087 0.000 2.794 25 T HA 0.603 4.953 4.350 0.000 0.000 0.280 25 T C -0.489 174.212 174.700 0.002 0.000 0.987 25 T CA -0.685 61.416 62.100 0.000 0.000 0.993 25 T CB 1.249 70.157 68.868 0.067 0.000 0.939 25 T HN 1.375 nan 8.240 nan 0.000 0.449 26 V N 2.412 122.332 119.914 0.011 0.000 2.971 26 V HA 0.565 4.686 4.120 0.000 0.000 0.309 26 V C -0.789 175.304 176.094 -0.002 0.000 1.130 26 V CA -1.050 61.248 62.300 -0.003 0.000 0.964 26 V CB 2.236 34.048 31.823 -0.017 0.000 1.029 26 V HN 1.066 nan 8.190 nan 0.000 0.427 27 N N 3.161 121.854 118.700 -0.013 0.000 2.479 27 N HA 0.152 4.893 4.740 0.000 0.000 0.257 27 N C -0.682 174.811 175.510 -0.029 0.000 1.232 27 N CA 0.218 53.258 53.050 -0.017 0.000 0.920 27 N CB 0.852 39.326 38.487 -0.022 0.000 1.105 27 N HN 0.797 nan 8.380 nan 0.000 0.444 28 C N 3.067 122.351 119.300 -0.025 0.000 2.255 28 C HA 0.681 5.142 4.460 0.000 0.000 0.326 28 C C 1.054 176.020 174.990 -0.040 0.000 1.258 28 C CA -0.629 58.369 59.018 -0.033 0.000 1.676 28 C CB -0.993 26.732 27.740 -0.025 0.000 2.314 28 C HN 0.710 nan 8.230 nan 0.000 0.509 29 A N 4.099 126.886 122.820 -0.054 0.000 2.476 29 A HA 0.345 4.665 4.320 0.000 0.000 0.263 29 A C 0.219 177.774 177.584 -0.049 0.000 1.342 29 A CA -0.068 51.935 52.037 -0.057 0.000 0.926 29 A CB -0.469 18.482 19.000 -0.082 0.000 1.019 29 A HN 0.971 nan 8.150 nan 0.000 0.515 30 D N -2.579 117.796 120.400 -0.041 0.000 2.614 30 D HA 0.328 4.969 4.640 0.000 0.000 0.264 30 D C -0.448 175.836 176.300 -0.026 0.000 1.092 30 D CA -0.903 53.076 54.000 -0.035 0.000 1.071 30 D CB 0.366 41.142 40.800 -0.040 0.000 1.443 30 D HN -0.124 nan 8.370 nan 0.000 0.528 31 N N -1.273 117.414 118.700 -0.022 0.000 2.761 31 N HA 0.173 4.913 4.740 0.000 0.000 0.317 31 N C 0.370 175.869 175.510 -0.018 0.000 1.546 31 N CA -0.062 52.977 53.050 -0.018 0.000 1.015 31 N CB 0.204 38.682 38.487 -0.014 0.000 1.343 31 N HN 0.489 nan 8.380 nan 0.000 0.504 32 T N -3.907 110.634 114.554 -0.021 0.000 3.035 32 T HA 0.163 4.513 4.350 0.000 0.000 0.268 32 T C 1.497 176.186 174.700 -0.017 0.000 1.109 32 T CA 0.856 62.943 62.100 -0.020 0.000 1.119 32 T CB 0.078 68.931 68.868 -0.025 0.000 0.900 32 T HN 0.281 nan 8.240 nan 0.000 0.503 33 G N 1.052 109.842 108.800 -0.016 0.000 2.238 33 G HA2 0.028 3.988 3.960 0.000 0.000 0.217 33 G HA3 0.028 3.988 3.960 0.000 0.000 0.217 33 G C 0.321 175.213 174.900 -0.013 0.000 0.996 33 G CA -0.171 44.921 45.100 -0.013 0.000 0.632 33 G HN 1.117 nan 8.290 nan 0.000 0.503 34 A N 0.378 123.189 122.820 -0.015 0.000 2.477 34 A HA 0.646 4.967 4.320 0.000 0.000 0.246 34 A C 0.657 178.234 177.584 -0.012 0.000 1.078 34 A CA 0.914 52.943 52.037 -0.013 0.000 0.770 34 A CB 0.231 19.223 19.000 -0.015 0.000 1.011 34 A HN 0.412 nan 8.150 nan 0.000 0.494 35 K N 1.778 122.174 120.400 -0.007 0.000 3.394 35 K HA 0.236 4.556 4.320 0.000 0.000 0.175 35 K C -0.906 175.695 176.600 0.002 0.000 1.047 35 K CA -0.134 56.150 56.287 -0.005 0.000 0.814 35 K CB 0.299 32.796 32.500 -0.005 0.000 0.803 35 K HN 0.873 nan 8.250 nan 0.000 0.522 36 N N 1.340 120.044 118.700 0.006 0.000 7.634 36 N HA 0.006 4.746 4.740 0.000 0.000 0.083 36 N C -1.680 173.849 175.510 0.032 0.000 0.871 36 N CA -0.198 52.864 53.050 0.019 0.000 1.287 36 N CB 0.517 39.019 38.487 0.026 0.000 1.222 36 N HN 0.064 nan 8.380 nan 0.000 1.355 37 L N 2.502 123.749 121.223 0.040 0.000 2.332 37 L HA 0.579 4.920 4.340 0.000 0.000 0.269 37 L C -0.717 176.236 176.870 0.138 0.000 1.016 37 L CA -0.809 54.071 54.840 0.068 0.000 0.809 37 L CB 1.297 43.375 42.059 0.031 0.000 1.280 37 L HN 0.535 nan 8.230 nan 0.000 0.447 38 Y N 2.244 122.536 120.300 -0.013 0.000 2.326 38 Y HA 0.410 4.960 4.550 0.000 0.000 0.329 38 Y C -0.417 175.478 175.900 -0.009 0.000 0.973 38 Y CA -0.839 57.256 58.100 -0.008 0.000 1.162 38 Y CB 1.321 39.777 38.460 -0.006 0.000 1.147 38 Y HN 0.347 nan 8.280 nan 0.000 0.456 39 I N 9.026 129.542 120.570 -0.089 0.000 2.396 39 I HA 0.102 4.272 4.170 0.000 0.000 0.289 39 I C 0.561 176.654 176.117 -0.041 0.000 1.056 39 I CA 0.385 61.653 61.300 -0.053 0.000 1.365 39 I CB 0.693 38.650 38.000 -0.073 0.000 1.407 39 I HN 0.976 nan 8.210 nan 0.000 0.509 40 I N 3.798 124.406 120.570 0.063 0.000 3.526 40 I HA 0.286 4.456 4.170 0.000 0.000 0.294 40 I C 0.228 176.366 176.117 0.035 0.000 1.229 40 I CA 0.107 61.453 61.300 0.076 0.000 1.408 40 I CB 0.365 38.440 38.000 0.125 0.000 1.127 40 I HN 0.453 nan 8.210 nan 0.000 0.439 41 S N -0.017 115.698 115.700 0.025 0.000 2.587 41 S HA 0.597 5.067 4.470 0.000 0.000 0.269 41 S C -0.876 173.737 174.600 0.022 0.000 1.154 41 S CA -0.602 57.612 58.200 0.023 0.000 0.824 41 S CB 2.669 65.886 63.200 0.027 0.000 1.118 41 S HN 0.002 nan 8.310 nan 0.000 0.462 42 V N 2.010 121.942 119.914 0.029 0.000 2.448 42 V HA 0.494 4.615 4.120 0.000 0.000 0.295 42 V C -0.200 175.924 176.094 0.049 0.000 1.025 42 V CA -0.854 61.471 62.300 0.041 0.000 0.859 42 V CB 1.594 33.443 31.823 0.044 0.000 0.988 42 V HN 0.793 nan 8.190 nan 0.000 0.431 43 K N 3.386 123.825 120.400 0.066 0.000 2.083 43 K HA 0.506 4.827 4.320 0.000 0.000 0.246 43 K C 0.836 177.486 176.600 0.083 0.000 1.160 43 K CA 0.955 57.288 56.287 0.076 0.000 1.060 43 K CB -0.398 32.163 32.500 0.102 0.000 1.417 43 K HN 1.007 nan 8.250 nan 0.000 0.329 44 G N 3.313 112.149 108.800 0.060 0.000 3.246 44 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 44 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 44 G C 0.024 174.948 174.900 0.040 0.000 0.978 44 G CA -0.431 44.699 45.100 0.050 0.000 0.825 44 G HN 0.519 nan 8.290 nan 0.000 0.546 45 I N 1.074 121.668 120.570 0.041 0.000 3.045 45 I HA 0.433 4.604 4.170 0.000 0.000 0.288 45 I C -0.097 176.035 176.117 0.025 0.000 1.238 45 I CA 0.430 61.749 61.300 0.031 0.000 1.396 45 I CB 0.641 38.661 38.000 0.032 0.000 1.355 45 I HN 0.010 nan 8.210 nan 0.000 0.601 46 K N 3.763 124.175 120.400 0.020 0.000 2.468 46 K HA 0.545 4.865 4.320 0.000 0.000 0.252 46 K C -0.269 176.340 176.600 0.015 0.000 0.932 46 K CA -0.434 55.862 56.287 0.017 0.000 0.794 46 K CB 1.969 34.477 32.500 0.014 0.000 1.241 46 K HN 0.649 nan 8.250 nan 0.000 0.428 47 G N 1.331 110.139 108.800 0.014 0.000 2.940 47 G HA2 0.747 4.707 3.960 0.000 0.000 0.164 47 G HA3 0.747 4.707 3.960 0.000 0.000 0.164 47 G C -0.901 174.005 174.900 0.010 0.000 1.326 47 G CA -0.545 44.562 45.100 0.012 0.000 1.020 47 G HN 0.597 nan 8.290 nan 0.000 0.586 48 R N -1.805 118.701 120.500 0.009 0.000 2.747 48 R HA 0.468 4.808 4.340 0.000 0.000 0.272 48 R C -0.565 175.740 176.300 0.008 0.000 1.032 48 R CA -1.009 55.096 56.100 0.008 0.000 0.896 48 R CB 0.580 30.884 30.300 0.007 0.000 1.253 48 R HN 0.610 nan 8.270 nan 0.000 0.461 49 L N 3.008 124.235 121.223 0.007 0.000 3.544 49 L HA -0.284 4.056 4.340 0.000 0.000 0.404 49 L C 0.650 177.524 176.870 0.006 0.000 1.080 49 L CA 2.571 57.415 54.840 0.006 0.000 0.763 49 L CB -0.634 41.428 42.059 0.006 0.000 1.168 49 L HN 1.141 nan 8.230 nan 0.000 0.723 50 N N 2.179 120.883 118.700 0.007 0.000 2.927 50 N HA -0.215 4.525 4.740 0.000 0.000 0.220 50 N C -0.311 175.203 175.510 0.006 0.000 0.845 50 N CA 1.497 54.551 53.050 0.006 0.000 1.089 50 N CB -0.102 38.388 38.487 0.005 0.000 0.994 50 N HN 0.676 nan 8.380 nan 0.000 0.616 51 R N 1.627 122.131 120.500 0.007 0.000 2.265 51 R HA 0.311 4.651 4.340 0.000 0.000 0.314 51 R C -0.002 176.302 176.300 0.006 0.000 1.053 51 R CA -0.640 55.464 56.100 0.006 0.000 0.931 51 R CB 0.284 30.588 30.300 0.007 0.000 1.024 51 R HN 0.111 nan 8.270 nan 0.000 0.457 52 L N 4.925 126.150 121.223 0.004 0.000 2.640 52 L HA 0.012 4.352 4.340 0.000 0.000 0.280 52 L C -1.642 175.231 176.870 0.005 0.000 1.229 52 L CA -0.512 54.330 54.840 0.002 0.000 0.919 52 L CB -0.777 41.280 42.059 -0.003 0.000 1.168 52 L HN 0.350 nan 8.230 nan 0.000 0.496 53 P HA 0.105 nan 4.420 nan 0.000 0.263 53 P C -0.684 176.619 177.300 0.006 0.000 1.195 53 P CA 0.294 63.400 63.100 0.010 0.000 0.762 53 P CB 0.615 32.321 31.700 0.011 0.000 0.799 54 S N 1.352 117.060 115.700 0.014 0.000 2.566 54 S HA 0.822 5.292 4.470 0.000 0.000 0.298 54 S C -0.427 174.191 174.600 0.029 0.000 1.083 54 S CA -0.484 57.725 58.200 0.015 0.000 0.978 54 S CB 1.886 65.098 63.200 0.020 0.000 1.073 54 S HN 0.512 nan 8.310 nan 0.000 0.491 55 A N 0.594 123.434 122.820 0.034 0.000 2.387 55 A HA 0.941 5.261 4.320 0.000 0.000 0.303 55 A C -0.216 177.413 177.584 0.075 0.000 1.145 55 A CA -0.709 51.359 52.037 0.052 0.000 0.801 55 A CB 0.548 19.568 19.000 0.033 0.000 1.342 55 A HN 1.381 nan 8.150 nan 0.000 0.440 56 C N -1.705 117.660 119.300 0.107 0.000 3.336 56 C HA 0.743 5.203 4.460 0.000 0.000 0.339 56 C C -0.312 174.794 174.990 0.194 0.000 1.468 56 C CA -0.708 58.405 59.018 0.158 0.000 1.287 56 C CB 0.406 28.257 27.740 0.186 0.000 1.682 56 C HN 0.900 nan 8.230 nan 0.000 0.451 57 V N 2.599 122.678 119.914 0.275 0.000 2.475 57 V HA 0.449 4.569 4.120 0.000 0.000 0.292 57 V C 1.623 177.941 176.094 0.372 0.000 1.003 57 V CA 2.661 65.122 62.300 0.269 0.000 1.120 57 V CB -0.186 31.784 31.823 0.245 0.000 0.937 57 V HN 2.087 nan 8.190 nan 0.000 0.476 58 G N 3.856 112.823 108.800 0.278 0.000 2.232 58 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 58 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 58 G C 0.019 175.175 174.900 0.426 0.000 0.996 58 G CA -0.054 45.276 45.100 0.384 0.000 0.626 58 G HN 0.630 nan 8.290 nan 0.000 0.509 59 D N 0.912 121.478 120.400 0.276 0.000 2.443 59 D HA 0.307 4.947 4.640 0.000 0.000 0.239 59 D C 0.752 177.162 176.300 0.183 0.000 1.136 59 D CA 0.379 54.518 54.000 0.232 0.000 0.879 59 D CB 0.884 41.768 40.800 0.141 0.000 1.195 59 D HN 0.445 nan 8.370 nan 0.000 0.443 60 M N 2.599 122.328 119.600 0.214 0.000 2.144 60 M HA 0.310 4.790 4.480 0.000 0.000 0.356 60 M C -1.386 174.919 176.300 0.008 0.000 1.217 60 M CA -0.361 54.949 55.300 0.015 0.000 1.087 60 M CB 0.867 33.504 32.600 0.062 0.000 1.609 60 M HN 0.015 nan 8.290 nan 0.000 0.467 61 V N 5.872 125.753 119.914 -0.055 0.000 2.960 61 V HA 0.540 4.660 4.120 0.000 0.000 0.315 61 V C -0.591 175.483 176.094 -0.034 0.000 1.087 61 V CA -0.900 61.384 62.300 -0.027 0.000 0.982 61 V CB 2.394 34.199 31.823 -0.030 0.000 1.039 61 V HN 0.951 nan 8.190 nan 0.000 0.437 62 M N 2.927 122.522 119.600 -0.008 0.000 2.268 62 M HA 0.784 5.264 4.480 0.000 0.000 0.344 62 M C -0.565 175.745 176.300 0.016 0.000 1.106 62 M CA -0.374 54.925 55.300 -0.003 0.000 1.010 62 M CB 1.478 34.083 32.600 0.007 0.000 1.649 62 M HN 0.836 nan 8.290 nan 0.000 0.443 63 A N 2.397 125.227 122.820 0.016 0.000 2.556 63 A HA 0.801 5.121 4.320 0.000 0.000 0.294 63 A C -0.900 176.713 177.584 0.048 0.000 1.091 63 A CA -0.622 51.445 52.037 0.049 0.000 0.704 63 A CB 2.011 21.029 19.000 0.030 0.000 1.300 63 A HN 0.697 nan 8.150 nan 0.000 0.406 64 T N -0.391 114.213 114.554 0.084 0.000 2.912 64 T HA 0.572 4.922 4.350 0.000 0.000 0.288 64 T C -1.022 173.693 174.700 0.025 0.000 1.030 64 T CA -0.425 61.695 62.100 0.033 0.000 1.020 64 T CB 1.085 69.948 68.868 -0.008 0.000 1.056 64 T HN 0.877 nan 8.240 nan 0.000 0.480 65 V N 6.168 126.077 119.914 -0.008 0.000 2.320 65 V HA 0.341 4.461 4.120 0.000 0.000 0.265 65 V C 1.535 177.618 176.094 -0.019 0.000 1.048 65 V CA -0.427 61.870 62.300 -0.005 0.000 0.865 65 V CB 0.689 32.505 31.823 -0.011 0.000 1.043 65 V HN 1.020 nan 8.190 nan 0.000 0.474 66 K N 3.457 123.855 120.400 -0.003 0.000 2.167 66 K HA 0.028 4.348 4.320 0.000 0.000 0.203 66 K C 0.829 177.425 176.600 -0.007 0.000 1.052 66 K CA 0.909 57.188 56.287 -0.013 0.000 0.956 66 K CB 0.313 32.830 32.500 0.028 0.000 0.735 66 K HN 0.505 nan 8.250 nan 0.000 0.451 67 K N -1.857 118.544 120.400 0.002 0.000 2.508 67 K HA 0.439 4.759 4.320 0.000 0.000 0.260 67 K C -0.387 176.211 176.600 -0.004 0.000 0.949 67 K CA 0.014 56.300 56.287 -0.002 0.000 0.834 67 K CB 2.090 34.592 32.500 0.003 0.000 1.365 67 K HN 0.123 nan 8.250 nan 0.000 0.437 68 G N 2.095 110.891 108.800 -0.007 0.000 1.742 68 G HA2 -0.082 3.878 3.960 0.000 0.000 0.185 68 G HA3 -0.082 3.878 3.960 0.000 0.000 0.185 68 G C -1.052 173.842 174.900 -0.011 0.000 1.174 68 G CA -0.498 44.597 45.100 -0.009 0.000 1.276 68 G HN 0.528 nan 8.290 nan 0.000 0.424 69 K N 1.605 121.998 120.400 -0.013 0.000 2.210 69 K HA 0.579 4.899 4.320 0.000 0.000 0.236 69 K C -1.754 174.838 176.600 -0.013 0.000 1.016 69 K CA -1.440 54.839 56.287 -0.013 0.000 0.913 69 K CB 2.598 35.091 32.500 -0.013 0.000 1.141 69 K HN 0.160 nan 8.250 nan 0.000 0.462 70 P HA 0.101 nan 4.420 nan 0.000 0.275 70 P C -0.390 176.903 177.300 -0.012 0.000 1.310 70 P CA 0.386 63.479 63.100 -0.012 0.000 0.904 70 P CB 0.603 32.297 31.700 -0.010 0.000 1.381 71 D N -0.213 120.179 120.400 -0.013 0.000 2.290 71 D HA 0.024 4.664 4.640 0.000 0.000 0.224 71 D C 2.050 178.342 176.300 -0.015 0.000 0.967 71 D CA 0.776 54.768 54.000 -0.013 0.000 0.893 71 D CB -0.135 40.657 40.800 -0.013 0.000 1.037 71 D HN -0.014 nan 8.370 nan 0.000 0.477 72 L N 0.748 121.962 121.223 -0.015 0.000 2.027 72 L HA -0.018 4.322 4.340 0.000 0.000 0.206 72 L C 1.361 178.220 176.870 -0.018 0.000 1.074 72 L CA 0.534 55.364 54.840 -0.016 0.000 0.745 72 L CB -1.387 40.662 42.059 -0.016 0.000 0.898 72 L HN -0.014 nan 8.230 nan 0.000 0.433 73 R N 1.984 122.473 120.500 -0.018 0.000 2.585 73 R HA -0.081 4.259 4.340 0.000 0.000 0.275 73 R C 0.788 177.072 176.300 -0.027 0.000 1.018 73 R CA 0.391 56.478 56.100 -0.023 0.000 1.072 73 R CB -0.279 30.008 30.300 -0.023 0.000 0.953 73 R HN 0.251 nan 8.270 nan 0.000 0.419 74 K N 1.304 121.683 120.400 -0.035 0.000 3.160 74 K HA -0.265 4.055 4.320 0.000 0.000 0.280 74 K C -0.852 175.728 176.600 -0.033 0.000 1.154 74 K CA 1.388 57.649 56.287 -0.043 0.000 0.822 74 K CB -0.547 31.925 32.500 -0.046 0.000 1.239 74 K HN 0.597 nan 8.250 nan 0.000 0.489 75 K N -0.094 120.290 120.400 -0.026 0.000 2.098 75 K HA 0.416 4.736 4.320 0.000 0.000 0.257 75 K C -0.474 176.115 176.600 -0.019 0.000 0.999 75 K CA -0.531 55.743 56.287 -0.021 0.000 0.924 75 K CB 1.528 34.018 32.500 -0.017 0.000 1.028 75 K HN 0.068 nan 8.250 nan 0.000 0.466 76 V N 2.911 122.816 119.914 -0.014 0.000 2.417 76 V HA 0.540 4.660 4.120 0.000 0.000 0.291 76 V C -0.246 175.842 176.094 -0.009 0.000 1.024 76 V CA -0.625 61.671 62.300 -0.006 0.000 0.861 76 V CB 0.966 32.787 31.823 -0.003 0.000 0.985 76 V HN 0.654 nan 8.190 nan 0.000 0.436 77 M N 5.180 124.775 119.600 -0.009 0.000 2.531 77 M HA 0.508 4.988 4.480 0.000 0.000 0.286 77 M C -2.984 173.298 176.300 -0.029 0.000 1.232 77 M CA -1.645 53.643 55.300 -0.020 0.000 0.877 77 M CB 3.617 36.201 32.600 -0.026 0.000 1.726 77 M HN 0.324 nan 8.290 nan 0.000 0.463 78 P HA 0.411 nan 4.420 nan 0.000 0.274 78 P C -1.539 175.703 177.300 -0.096 0.000 1.231 78 P CA -0.116 62.943 63.100 -0.068 0.000 0.790 78 P CB 0.906 32.559 31.700 -0.079 0.000 0.951 79 A N 1.735 124.480 122.820 -0.124 0.000 2.566 79 A HA 0.700 5.021 4.320 0.000 0.000 0.292 79 A C -1.435 176.010 177.584 -0.232 0.000 1.112 79 A CA -0.553 51.394 52.037 -0.151 0.000 0.707 79 A CB 1.223 20.167 19.000 -0.094 0.000 1.302 79 A HN 0.311 nan 8.150 nan 0.000 0.409 80 V N 1.580 121.332 119.914 -0.270 0.000 2.604 80 V HA 0.379 4.499 4.120 0.000 0.000 0.305 80 V C -0.385 175.608 176.094 -0.168 0.000 1.043 80 V CA -0.400 61.712 62.300 -0.313 0.000 0.888 80 V CB 1.770 33.213 31.823 -0.634 0.000 0.995 80 V HN 0.723 nan 8.190 nan 0.000 0.429 81 I N 4.762 125.281 120.570 -0.086 0.000 2.452 81 I HA 0.124 4.294 4.170 0.000 0.000 0.287 81 I C 0.787 176.861 176.117 -0.072 0.000 1.079 81 I CA 0.305 61.571 61.300 -0.057 0.000 1.387 81 I CB 1.145 39.144 38.000 -0.002 0.000 1.404 81 I HN 0.384 nan 8.210 nan 0.000 0.522 82 V N 6.135 125.956 119.914 -0.154 0.000 3.379 82 V HA 0.223 4.344 4.120 0.000 0.000 0.249 82 V C 0.779 176.581 176.094 -0.487 0.000 1.184 82 V CA 0.634 62.796 62.300 -0.229 0.000 1.106 82 V CB -0.079 31.622 31.823 -0.202 0.000 0.826 82 V HN 0.691 nan 8.190 nan 0.000 0.465 83 R N -0.226 119.961 120.500 -0.523 0.000 2.707 83 R HA 0.671 5.011 4.340 0.000 0.000 0.272 83 R C -1.232 174.870 176.300 -0.330 0.000 1.011 83 R CA -0.446 55.101 56.100 -0.922 0.000 0.893 83 R CB 2.600 32.371 30.300 -0.883 0.000 1.233 83 R HN 0.199 nan 8.270 nan 0.000 0.464 84 Q N 1.015 120.787 119.800 -0.047 0.000 2.353 84 Q HA 0.249 4.590 4.340 0.000 0.000 0.275 84 Q C -0.297 175.897 176.000 0.324 0.000 1.029 84 Q CA -0.547 55.353 55.803 0.162 0.000 0.848 84 Q CB 2.557 31.408 28.738 0.189 0.000 1.390 84 Q HN 0.628 nan 8.270 nan 0.000 0.401 85 R N 1.545 122.194 120.500 0.247 0.000 2.236 85 R HA 0.027 4.367 4.340 0.000 0.000 0.208 85 R C -0.120 176.336 176.300 0.259 0.000 1.036 85 R CA 0.693 56.964 56.100 0.284 0.000 1.001 85 R CB 0.349 30.766 30.300 0.196 0.000 0.896 85 R HN 0.235 nan 8.270 nan 0.000 0.464 86 K N 1.556 122.082 120.400 0.210 0.000 2.276 86 K HA 0.221 4.541 4.320 0.000 0.000 0.285 86 K C -2.489 174.250 176.600 0.232 0.000 1.062 86 K CA -2.519 53.860 56.287 0.153 0.000 0.918 86 K CB 1.310 33.884 32.500 0.123 0.000 1.055 86 K HN -0.185 nan 8.250 nan 0.000 0.477 87 P HA -0.116 nan 4.420 nan 0.000 0.264 87 P C -1.195 176.381 177.300 0.459 0.000 1.179 87 P CA 0.194 63.483 63.100 0.315 0.000 0.763 87 P CB 0.288 32.084 31.700 0.160 0.000 0.806 88 W N 5.527 126.991 121.300 0.272 0.000 2.632 88 W HA 0.476 5.136 4.660 0.000 0.000 0.328 88 W C -1.081 175.411 176.519 -0.045 0.000 1.044 88 W CA -0.835 56.600 57.345 0.151 0.000 1.225 88 W CB 1.411 30.958 29.460 0.145 0.000 1.396 88 W HN 0.250 nan 8.180 nan 0.000 0.499 89 R N 5.572 125.789 120.500 -0.473 0.000 2.393 89 R HA 0.402 4.742 4.340 0.000 0.000 0.315 89 R C 0.060 175.905 176.300 -0.759 0.000 0.952 89 R CA -0.523 54.996 56.100 -0.969 0.000 0.842 89 R CB 1.287 30.877 30.300 -1.182 0.000 1.163 89 R HN 0.624 nan 8.270 nan 0.000 0.450 90 R N 1.846 121.925 120.500 -0.702 0.000 2.583 90 R HA 0.100 4.440 4.340 0.000 0.000 0.268 90 R C 1.157 177.154 176.300 -0.504 0.000 1.101 90 R CA -0.592 54.924 56.100 -0.973 0.000 1.180 90 R CB 0.676 30.305 30.300 -1.119 0.000 1.128 90 R HN 0.470 nan 8.270 nan 0.000 0.568 91 K N 1.561 121.825 120.400 -0.226 0.000 2.097 91 K HA -0.164 4.157 4.320 0.000 0.000 0.205 91 K C 0.963 177.557 176.600 -0.010 0.000 1.050 91 K CA 2.334 58.678 56.287 0.095 0.000 0.938 91 K CB -0.130 32.590 32.500 0.367 0.000 0.718 91 K HN 0.665 nan 8.250 nan 0.000 0.442 92 D N -1.614 118.752 120.400 -0.055 0.000 2.104 92 D HA -0.116 4.524 4.640 0.000 0.000 0.194 92 D C 1.340 177.589 176.300 -0.085 0.000 0.994 92 D CA 1.672 55.639 54.000 -0.055 0.000 0.830 92 D CB -0.187 40.578 40.800 -0.057 0.000 0.959 92 D HN 0.373 nan 8.370 nan 0.000 0.452 93 G N -1.200 107.502 108.800 -0.164 0.000 2.370 93 G HA2 -0.150 3.811 3.960 0.000 0.000 0.174 93 G HA3 -0.150 3.811 3.960 0.000 0.000 0.174 93 G C 0.085 174.873 174.900 -0.186 0.000 1.002 93 G CA -0.051 44.943 45.100 -0.176 0.000 0.730 93 G HN 0.346 nan 8.290 nan 0.000 0.497 94 V N 1.449 121.266 119.914 -0.161 0.000 2.843 94 V HA 0.506 4.626 4.120 0.000 0.000 0.305 94 V C 0.445 176.455 176.094 -0.140 0.000 1.065 94 V CA 0.186 62.448 62.300 -0.063 0.000 1.116 94 V CB 0.709 32.508 31.823 -0.040 0.000 0.968 94 V HN 0.178 nan 8.190 nan 0.000 0.487 95 F N 3.693 123.644 119.950 0.002 0.000 2.420 95 F HA 0.641 5.168 4.527 0.000 0.000 0.342 95 F C 0.259 176.110 175.800 0.086 0.000 1.113 95 F CA -0.398 57.631 58.000 0.050 0.000 1.059 95 F CB 1.661 40.682 39.000 0.036 0.000 1.128 95 F HN 0.326 nan 8.300 nan 0.000 0.475 96 M N 4.888 124.668 119.600 0.300 0.000 2.383 96 M HA 0.425 4.905 4.480 0.000 0.000 0.325 96 M C -1.028 175.401 176.300 0.215 0.000 1.092 96 M CA -0.715 54.655 55.300 0.117 0.000 0.961 96 M CB 1.524 34.034 32.600 -0.149 0.000 1.672 96 M HN 0.523 nan 8.290 nan 0.000 0.438 97 Y N -0.551 119.651 120.300 -0.164 0.000 2.638 97 Y HA 0.884 5.434 4.550 0.000 0.000 0.339 97 Y C -1.614 174.095 175.900 -0.318 0.000 1.084 97 Y CA -1.606 56.437 58.100 -0.096 0.000 1.068 97 Y CB 1.228 39.721 38.460 0.055 0.000 1.294 97 Y HN 0.472 nan 8.280 nan 0.000 0.480 98 F N 0.509 120.459 119.950 -0.000 0.000 2.557 98 F HA 0.393 4.921 4.527 0.000 0.000 0.336 98 F C 1.500 177.246 175.800 -0.089 0.000 1.058 98 F CA -0.825 57.113 58.000 -0.104 0.000 0.988 98 F CB 1.326 40.299 39.000 -0.045 0.000 1.275 98 F HN 0.656 nan 8.300 nan 0.000 0.488 99 E N 0.773 121.040 120.200 0.112 0.000 2.031 99 E HA -0.157 4.194 4.350 0.000 0.000 0.193 99 E C -0.051 176.619 176.600 0.116 0.000 0.994 99 E CA 1.473 57.918 56.400 0.075 0.000 0.800 99 E CB -0.356 29.368 29.700 0.040 0.000 0.752 99 E HN 0.718 nan 8.360 nan 0.000 0.447 100 D N -0.521 119.945 120.400 0.110 0.000 2.449 100 D HA 0.165 4.805 4.640 0.000 0.000 0.250 100 D C -0.360 175.970 176.300 0.050 0.000 1.050 100 D CA -0.708 53.331 54.000 0.064 0.000 1.024 100 D CB 0.274 41.087 40.800 0.022 0.000 1.218 100 D HN -0.165 nan 8.370 nan 0.000 0.566 101 N N -0.639 118.073 118.700 0.021 0.000 2.425 101 N HA 0.574 5.315 4.740 0.000 0.000 0.268 101 N C -0.969 174.515 175.510 -0.044 0.000 0.991 101 N CA -0.455 52.593 53.050 -0.003 0.000 0.931 101 N CB 1.711 40.207 38.487 0.016 0.000 1.130 101 N HN 0.593 nan 8.380 nan 0.000 0.493 102 A N 0.991 123.755 122.820 -0.094 0.000 2.549 102 A HA 0.848 5.168 4.320 0.000 0.000 0.297 102 A C -0.384 177.131 177.584 -0.116 0.000 1.061 102 A CA -0.673 51.304 52.037 -0.101 0.000 0.690 102 A CB 1.799 20.725 19.000 -0.122 0.000 1.287 102 A HN 0.601 nan 8.150 nan 0.000 0.402 103 G N -0.478 108.267 108.800 -0.091 0.000 2.605 103 G HA2 0.774 4.734 3.960 0.000 0.000 0.296 103 G HA3 0.774 4.734 3.960 0.000 0.000 0.296 103 G C -0.686 174.157 174.900 -0.096 0.000 1.304 103 G CA -0.021 45.020 45.100 -0.099 0.000 0.941 103 G HN 1.879 nan 8.290 nan 0.000 0.475 104 V N -1.182 118.664 119.914 -0.114 0.000 2.667 104 V HA 0.798 4.918 4.120 0.000 0.000 0.308 104 V C 0.303 176.328 176.094 -0.115 0.000 1.048 104 V CA -1.164 61.074 62.300 -0.105 0.000 0.928 104 V CB 1.312 33.070 31.823 -0.108 0.000 1.004 104 V HN 0.925 nan 8.190 nan 0.000 0.444 105 I N 1.661 122.177 120.570 -0.090 0.000 2.396 105 I HA 0.848 5.019 4.170 0.000 0.000 0.292 105 I C -0.536 175.522 176.117 -0.099 0.000 0.999 105 I CA -0.520 60.726 61.300 -0.089 0.000 1.310 105 I CB 1.567 39.531 38.000 -0.061 0.000 1.404 105 I HN 0.432 nan 8.210 nan 0.000 0.496 106 V N 4.755 124.599 119.914 -0.116 0.000 2.960 106 V HA 0.393 4.513 4.120 0.000 0.000 0.315 106 V C 0.007 176.046 176.094 -0.092 0.000 1.087 106 V CA -0.826 61.393 62.300 -0.134 0.000 0.982 106 V CB 1.842 33.521 31.823 -0.240 0.000 1.039 106 V HN 0.869 nan 8.190 nan 0.000 0.437 107 N N 3.094 121.751 118.700 -0.072 0.000 2.493 107 N HA 0.291 5.031 4.740 0.000 0.000 0.275 107 N C -1.660 173.829 175.510 -0.035 0.000 1.186 107 N CA -1.623 51.403 53.050 -0.042 0.000 0.978 107 N CB 2.108 40.581 38.487 -0.024 0.000 1.184 107 N HN 0.356 nan 8.380 nan 0.000 0.487 108 P HA -0.139 nan 4.420 nan 0.000 0.223 108 P C 0.752 178.065 177.300 0.021 0.000 1.144 108 P CA 1.207 64.307 63.100 0.001 0.000 0.783 108 P CB 0.318 32.021 31.700 0.004 0.000 0.771 109 K N -0.345 120.068 120.400 0.021 0.000 2.432 109 K HA 0.046 4.366 4.320 0.000 0.000 0.196 109 K C 1.271 177.911 176.600 0.066 0.000 1.038 109 K CA 0.893 57.203 56.287 0.039 0.000 0.986 109 K CB -0.506 32.010 32.500 0.027 0.000 0.782 109 K HN 0.163 nan 8.250 nan 0.000 0.485 110 G N 1.161 109.988 108.800 0.044 0.000 2.176 110 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 110 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 110 G C -0.459 174.463 174.900 0.037 0.000 0.979 110 G CA 0.326 45.461 45.100 0.058 0.000 0.641 110 G HN 0.482 nan 8.290 nan 0.000 0.530 111 E N 0.345 120.556 120.200 0.017 0.000 2.349 111 E HA 0.512 4.863 4.350 0.000 0.000 0.262 111 E C 1.155 177.734 176.600 -0.035 0.000 1.088 111 E CA -0.611 55.792 56.400 0.006 0.000 0.899 111 E CB 0.494 30.201 29.700 0.011 0.000 1.044 111 E HN 0.367 nan 8.360 nan 0.000 0.420 112 M N 1.804 121.384 119.600 -0.034 0.000 2.252 112 M HA -0.018 4.462 4.480 0.000 0.000 0.333 112 M C 1.135 177.412 176.300 -0.039 0.000 1.111 112 M CA 0.544 55.815 55.300 -0.049 0.000 1.140 112 M CB 0.327 32.903 32.600 -0.040 0.000 1.538 112 M HN 0.389 nan 8.290 nan 0.000 0.448 113 K N 1.475 121.848 120.400 -0.045 0.000 2.387 113 K HA 0.174 4.494 4.320 0.000 0.000 0.198 113 K C 0.030 176.613 176.600 -0.028 0.000 1.022 113 K CA 0.097 56.363 56.287 -0.034 0.000 1.128 113 K CB 0.214 32.691 32.500 -0.039 0.000 0.853 113 K HN 0.879 nan 8.250 nan 0.000 0.523 114 G N -0.582 108.200 108.800 -0.029 0.000 2.519 114 G HA2 0.272 4.232 3.960 0.000 0.000 0.307 114 G HA3 0.272 4.232 3.960 0.000 0.000 0.307 114 G C 0.269 175.158 174.900 -0.019 0.000 1.266 114 G CA -0.531 44.554 45.100 -0.024 0.000 0.970 114 G HN 0.038 nan 8.290 nan 0.000 0.481 115 S N -0.163 115.528 115.700 -0.015 0.000 2.382 115 S HA 0.228 4.698 4.470 0.000 0.000 0.228 115 S C 1.109 175.702 174.600 -0.011 0.000 1.027 115 S CA 1.330 59.523 58.200 -0.011 0.000 0.991 115 S CB -0.045 63.149 63.200 -0.009 0.000 0.823 115 S HN 1.276 nan 8.310 nan 0.000 0.469 116 A N -0.079 122.733 122.820 -0.013 0.000 2.572 116 A HA 0.705 5.025 4.320 0.000 0.000 0.295 116 A C -0.815 176.759 177.584 -0.018 0.000 1.072 116 A CA -0.749 51.280 52.037 -0.013 0.000 0.691 116 A CB 0.821 19.816 19.000 -0.010 0.000 1.291 116 A HN 0.110 nan 8.150 nan 0.000 0.404 117 I N 0.252 120.811 120.570 -0.018 0.000 3.079 117 I HA 0.547 4.718 4.170 0.000 0.000 0.295 117 I C 0.741 176.845 176.117 -0.022 0.000 1.094 117 I CA 0.807 62.092 61.300 -0.024 0.000 1.295 117 I CB 1.479 39.465 38.000 -0.023 0.000 1.443 117 I HN 0.659 nan 8.210 nan 0.000 0.607 118 T N 3.442 117.979 114.554 -0.027 0.000 2.886 118 T HA 0.658 5.008 4.350 0.000 0.000 0.292 118 T C -0.419 174.265 174.700 -0.027 0.000 1.012 118 T CA 0.291 62.378 62.100 -0.022 0.000 0.982 118 T CB 0.280 69.136 68.868 -0.019 0.000 1.018 118 T HN 1.318 nan 8.240 nan 0.000 0.451 119 G N 5.090 113.880 108.800 -0.016 0.000 2.855 119 G HA2 -0.084 3.876 3.960 0.000 0.000 0.352 119 G HA3 -0.084 3.876 3.960 0.000 0.000 0.352 119 G C -2.832 172.065 174.900 -0.005 0.000 1.415 119 G CA -0.522 44.573 45.100 -0.008 0.000 0.871 119 G HN 0.765 nan 8.290 nan 0.000 0.543 120 P HA 0.569 nan 4.420 nan 0.000 0.274 120 P C -0.047 177.255 177.300 0.004 0.000 1.246 120 P CA -0.248 62.882 63.100 0.051 0.000 0.795 120 P CB 0.763 32.541 31.700 0.130 0.000 1.006 121 I N -0.081 120.501 120.570 0.020 0.000 2.509 121 I HA 0.330 4.501 4.170 0.000 0.000 0.293 121 I C 0.967 177.124 176.117 0.067 0.000 1.020 121 I CA -1.017 60.263 61.300 -0.034 0.000 1.088 121 I CB 2.019 40.004 38.000 -0.024 0.000 1.267 121 I HN 0.363 nan 8.210 nan 0.000 0.430 122 G N 3.962 112.800 108.800 0.064 0.000 2.365 122 G HA2 0.036 3.996 3.960 0.000 0.000 0.249 122 G HA3 0.036 3.996 3.960 0.000 0.000 0.249 122 G C 0.982 175.897 174.900 0.024 0.000 1.288 122 G CA -0.365 44.794 45.100 0.098 0.000 0.887 122 G HN 0.913 nan 8.290 nan 0.000 0.524 123 K N 1.819 122.254 120.400 0.058 0.000 2.103 123 K HA -0.192 4.129 4.320 0.000 0.000 0.207 123 K C 1.909 178.553 176.600 0.073 0.000 1.048 123 K CA 1.916 58.247 56.287 0.073 0.000 0.930 123 K CB -0.174 32.382 32.500 0.093 0.000 0.716 123 K HN 0.633 nan 8.250 nan 0.000 0.444 124 E N 1.023 121.288 120.200 0.109 0.000 2.136 124 E HA -0.266 4.084 4.350 0.000 0.000 0.202 124 E C 2.213 178.878 176.600 0.108 0.000 1.019 124 E CA 1.926 58.407 56.400 0.134 0.000 0.819 124 E CB -1.193 28.708 29.700 0.336 0.000 0.739 124 E HN 0.488 nan 8.360 nan 0.000 0.458 125 C N 1.311 120.664 119.300 0.087 0.000 2.457 125 C HA 0.150 4.610 4.460 0.000 0.000 0.278 125 C C 3.118 178.216 174.990 0.181 0.000 1.309 125 C CA 0.685 59.807 59.018 0.174 0.000 1.735 125 C CB -1.075 26.750 27.740 0.140 0.000 1.992 125 C HN 0.635 nan 8.230 nan 0.000 0.493 126 A N 1.024 123.906 122.820 0.104 0.000 1.902 126 A HA -0.213 4.107 4.320 0.000 0.000 0.217 126 A C 1.657 179.275 177.584 0.058 0.000 1.181 126 A CA 2.251 54.340 52.037 0.088 0.000 0.623 126 A CB -0.740 18.295 19.000 0.057 0.000 0.818 126 A HN 0.570 nan 8.150 nan 0.000 0.443 127 D N -0.357 120.056 120.400 0.021 0.000 2.106 127 D HA -0.186 4.454 4.640 0.000 0.000 0.191 127 D C 1.871 178.124 176.300 -0.077 0.000 0.997 127 D CA 1.530 55.514 54.000 -0.027 0.000 0.834 127 D CB -0.168 40.601 40.800 -0.053 0.000 0.956 127 D HN 0.392 nan 8.370 nan 0.000 0.448 128 L N -0.927 120.217 121.223 -0.132 0.000 2.027 128 L HA -0.057 4.283 4.340 0.000 0.000 0.206 128 L C 0.048 176.633 176.870 -0.474 0.000 1.074 128 L CA 1.086 55.697 54.840 -0.381 0.000 0.745 128 L CB 0.111 41.888 42.059 -0.471 0.000 0.898 128 L HN 0.175 nan 8.230 nan 0.000 0.433 129 W N 0.221 121.524 121.300 0.005 0.000 2.286 129 W HA 0.340 5.000 4.660 0.001 0.000 0.296 129 W C -1.678 174.839 176.519 -0.003 0.000 0.911 129 W CA -1.449 55.897 57.345 0.001 0.000 1.761 129 W CB 0.155 29.614 29.460 -0.001 0.000 1.820 129 W HN -0.046 nan 8.180 nan 0.000 0.403 130 P HA -0.070 nan 4.420 nan 0.000 0.237 130 P C 1.252 178.604 177.300 0.087 0.000 1.178 130 P CA 0.915 64.068 63.100 0.087 0.000 0.766 130 P CB 0.561 32.286 31.700 0.042 0.000 0.876 131 R N -0.707 119.860 120.500 0.112 0.000 2.334 131 R HA 0.208 4.548 4.340 0.000 0.000 0.216 131 R C 1.749 178.089 176.300 0.067 0.000 0.905 131 R CA 0.008 56.155 56.100 0.079 0.000 1.064 131 R CB -0.239 30.105 30.300 0.074 0.000 1.046 131 R HN 0.246 nan 8.270 nan 0.000 0.508 132 I N -0.094 120.534 120.570 0.097 0.000 2.400 132 I HA -0.004 4.166 4.170 0.000 0.000 0.248 132 I C 2.277 178.423 176.117 0.050 0.000 1.109 132 I CA 0.819 62.151 61.300 0.053 0.000 1.425 132 I CB -1.335 36.698 38.000 0.054 0.000 1.094 132 I HN -0.058 nan 8.210 nan 0.000 0.425 133 A N 1.441 124.305 122.820 0.074 0.000 1.940 133 A HA -0.173 4.147 4.320 0.000 0.000 0.219 133 A C 2.203 179.808 177.584 0.035 0.000 1.176 133 A CA 2.092 54.161 52.037 0.054 0.000 0.631 133 A CB -0.835 18.200 19.000 0.059 0.000 0.814 133 A HN 0.547 nan 8.150 nan 0.000 0.446 134 S N -1.140 114.581 115.700 0.034 0.000 2.710 134 S HA 0.517 4.987 4.470 0.000 0.000 0.224 134 S C 0.974 175.584 174.600 0.016 0.000 0.948 134 S CA 0.415 58.629 58.200 0.024 0.000 0.949 134 S CB 0.168 63.382 63.200 0.024 0.000 0.778 134 S HN 0.825 nan 8.310 nan 0.000 0.498 135 A N 0.321 123.150 122.820 0.014 0.000 2.469 135 A HA 0.783 5.103 4.320 0.000 0.000 0.245 135 A C 0.835 178.421 177.584 0.003 0.000 1.221 135 A CA 0.063 52.103 52.037 0.005 0.000 0.946 135 A CB 0.072 19.071 19.000 -0.002 0.000 1.049 135 A HN 0.639 nan 8.150 nan 0.000 0.529 136 A N 0.108 122.932 122.820 0.008 0.000 2.252 136 A HA 0.454 4.774 4.320 0.000 0.000 0.309 136 A C 0.608 178.196 177.584 0.007 0.000 1.285 136 A CA -0.258 51.782 52.037 0.005 0.000 0.900 136 A CB -0.117 18.888 19.000 0.009 0.000 1.157 136 A HN 0.477 nan 8.150 nan 0.000 0.536 137 N N 1.649 120.352 118.700 0.004 0.000 2.166 137 N HA 0.007 4.747 4.740 0.000 0.000 0.186 137 N C 0.434 175.949 175.510 0.009 0.000 1.019 137 N CA 1.393 54.447 53.050 0.005 0.000 0.856 137 N CB -0.019 38.469 38.487 0.002 0.000 0.993 137 N HN 0.819 nan 8.380 nan 0.000 0.426 138 A N 0.028 122.856 122.820 0.013 0.000 2.488 138 A HA 0.572 4.892 4.320 0.000 0.000 0.298 138 A C -1.585 176.017 177.584 0.030 0.000 1.044 138 A CA -0.608 51.441 52.037 0.020 0.000 0.693 138 A CB 1.297 20.309 19.000 0.020 0.000 1.272 138 A HN 0.048 nan 8.150 nan 0.000 0.402 139 I N 2.599 123.189 120.570 0.033 0.000 2.499 139 I HA 0.558 4.729 4.170 0.000 0.000 0.288 139 I C -0.253 175.891 176.117 0.044 0.000 1.048 139 I CA -0.560 60.766 61.300 0.043 0.000 1.062 139 I CB 1.046 39.068 38.000 0.037 0.000 1.238 139 I HN 0.491 nan 8.210 nan 0.000 0.426 140 V N 0.000 119.949 119.914 0.058 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.314 62.300 0.023 0.000 1.235 140 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556