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 3d4d_1_B DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAEIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.893 176.870 0.039 0.000 1.165 7 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 7 L CB 0.000 42.071 42.059 0.020 0.000 0.961 8 H N 0.518 119.653 119.070 0.109 0.000 2.782 8 H HA 0.543 5.100 4.556 0.002 0.000 0.347 8 H C -1.247 174.145 175.328 0.107 0.000 1.038 8 H CA -1.022 55.079 56.048 0.088 0.000 1.255 8 H CB 1.670 31.481 29.762 0.082 0.000 1.623 8 H HN 0.422 nan 8.280 nan 0.000 0.525 9 K N 2.714 123.220 120.400 0.176 0.000 2.350 9 K HA 0.182 4.504 4.320 0.002 0.000 0.279 9 K C -0.238 176.473 176.600 0.185 0.000 1.027 9 K CA 0.011 56.374 56.287 0.127 0.000 0.969 9 K CB 1.110 33.592 32.500 -0.030 0.000 0.954 9 K HN 0.622 nan 8.250 nan 0.000 0.474 10 E N 3.052 123.375 120.200 0.204 0.000 2.256 10 E HA 0.286 4.637 4.350 0.002 0.000 0.267 10 E C -2.482 174.234 176.600 0.192 0.000 0.892 10 E CA -2.401 54.148 56.400 0.249 0.000 0.775 10 E CB 1.663 31.629 29.700 0.444 0.000 1.207 10 E HN 0.359 nan 8.360 nan 0.000 0.420 11 P HA 0.110 nan 4.420 nan 0.000 0.269 11 P C -1.220 176.179 177.300 0.165 0.000 1.209 11 P CA 0.089 63.261 63.100 0.119 0.000 0.776 11 P CB 0.835 32.584 31.700 0.081 0.000 0.876 12 A N 1.946 124.822 122.820 0.093 0.000 2.606 12 A HA 0.753 5.074 4.320 0.002 0.000 0.293 12 A C -0.690 176.918 177.584 0.040 0.000 1.082 12 A CA -0.464 51.626 52.037 0.088 0.000 0.685 12 A CB 1.453 20.450 19.000 -0.004 0.000 1.284 12 A HN 0.583 nan 8.150 nan 0.000 0.408 13 T N -0.701 113.882 114.554 0.048 0.000 2.881 13 T HA 0.558 4.910 4.350 0.002 0.000 0.290 13 T C -0.436 174.283 174.700 0.031 0.000 1.000 13 T CA -0.555 61.563 62.100 0.031 0.000 0.978 13 T CB 1.032 69.920 68.868 0.034 0.000 0.997 13 T HN 1.598 nan 8.240 nan 0.000 0.443 14 L N 3.797 125.029 121.223 0.015 0.000 2.540 14 L HA 0.343 4.684 4.340 0.002 0.000 0.276 14 L C 0.472 177.360 176.870 0.030 0.000 1.212 14 L CA 0.316 55.166 54.840 0.017 0.000 0.893 14 L CB -0.198 41.863 42.059 0.004 0.000 1.138 14 L HN 0.871 nan 8.230 nan 0.000 0.491 15 I N 2.693 123.289 120.570 0.043 0.000 2.681 15 I HA 0.178 4.349 4.170 0.002 0.000 0.247 15 I C 0.411 176.545 176.117 0.029 0.000 1.091 15 I CA 0.190 61.514 61.300 0.040 0.000 1.442 15 I CB 0.103 38.136 38.000 0.054 0.000 1.219 15 I HN 0.617 nan 8.210 nan 0.000 0.451 16 K N 0.890 121.309 120.400 0.032 0.000 2.589 16 K HA 0.541 4.862 4.320 0.002 0.000 0.253 16 K C -1.196 175.419 176.600 0.024 0.000 0.974 16 K CA -0.542 55.758 56.287 0.021 0.000 0.835 16 K CB 1.677 34.187 32.500 0.017 0.000 1.272 16 K HN 0.085 nan 8.250 nan 0.000 0.444 17 A N 4.401 127.231 122.820 0.017 0.000 2.462 17 A HA 0.302 4.623 4.320 0.002 0.000 0.243 17 A C 0.498 178.094 177.584 0.019 0.000 1.076 17 A CA 0.061 52.111 52.037 0.022 0.000 0.773 17 A CB -0.030 18.982 19.000 0.020 0.000 1.010 17 A HN 0.825 nan 8.150 nan 0.000 0.493 18 I N -0.052 120.534 120.570 0.027 0.000 3.518 18 I HA 0.195 4.366 4.170 0.002 0.000 0.260 18 I C 0.454 176.585 176.117 0.024 0.000 1.148 18 I CA 0.560 61.868 61.300 0.015 0.000 1.440 18 I CB 0.243 38.253 38.000 0.016 0.000 1.485 18 I HN 0.866 nan 8.210 nan 0.000 0.456 19 D N -0.728 119.703 120.400 0.052 0.000 2.946 19 D HA 0.113 4.754 4.640 0.002 0.000 0.337 19 D C 0.977 177.335 176.300 0.097 0.000 1.332 19 D CA 0.189 54.244 54.000 0.091 0.000 0.935 19 D CB 0.319 41.178 40.800 0.099 0.000 1.440 19 D HN 0.002 nan 8.370 nan 0.000 0.540 20 G N -0.061 108.806 108.800 0.113 0.000 2.556 20 G HA2 -0.272 3.689 3.960 0.002 0.000 0.220 20 G HA3 -0.272 3.689 3.960 0.002 0.000 0.220 20 G C 0.742 175.691 174.900 0.081 0.000 1.156 20 G CA 2.164 47.324 45.100 0.100 0.000 0.766 20 G HN 0.772 nan 8.290 nan 0.000 0.583 21 D N -1.369 119.071 120.400 0.066 0.000 2.513 21 D HA 0.161 4.802 4.640 0.002 0.000 0.222 21 D C 0.625 176.955 176.300 0.049 0.000 1.210 21 D CA 0.352 54.384 54.000 0.054 0.000 0.825 21 D CB -0.210 40.622 40.800 0.053 0.000 1.037 21 D HN 0.337 nan 8.370 nan 0.000 0.506 22 T N -2.048 112.537 114.554 0.052 0.000 2.861 22 T HA 0.669 5.020 4.350 0.002 0.000 0.287 22 T C -0.748 173.989 174.700 0.062 0.000 1.003 22 T CA -0.963 61.170 62.100 0.056 0.000 0.977 22 T CB 2.124 71.013 68.868 0.035 0.000 0.996 22 T HN 0.052 nan 8.240 nan 0.000 0.448 23 V N 1.813 121.780 119.914 0.088 0.000 2.888 23 V HA 0.748 4.870 4.120 0.002 0.000 0.309 23 V C -1.258 174.914 176.094 0.130 0.000 1.114 23 V CA -1.040 61.308 62.300 0.080 0.000 0.940 23 V CB 2.252 34.101 31.823 0.044 0.000 1.021 23 V HN 1.109 nan 8.190 nan 0.000 0.426 24 K N 5.462 125.923 120.400 0.101 0.000 2.253 24 K HA 0.741 5.063 4.320 0.002 0.000 0.277 24 K C -1.269 175.410 176.600 0.132 0.000 1.053 24 K CA -0.249 56.114 56.287 0.127 0.000 0.892 24 K CB 0.811 33.358 32.500 0.080 0.000 1.102 24 K HN 0.706 nan 8.250 nan 0.000 0.469 25 L N 3.412 124.764 121.223 0.214 0.000 2.333 25 L HA 0.534 4.875 4.340 0.002 0.000 0.263 25 L C -0.289 176.718 176.870 0.229 0.000 1.014 25 L CA -1.165 53.779 54.840 0.172 0.000 0.820 25 L CB 1.924 44.032 42.059 0.081 0.000 1.352 25 L HN 0.549 nan 8.230 nan 0.000 0.421 26 M N 2.223 121.927 119.600 0.173 0.000 2.077 26 M HA 0.297 4.778 4.480 0.002 0.000 0.348 26 M C -1.763 174.695 176.300 0.262 0.000 1.252 26 M CA -0.329 55.082 55.300 0.184 0.000 1.096 26 M CB 0.456 33.120 32.600 0.106 0.000 1.568 26 M HN 0.498 nan 8.290 nan 0.000 0.456 27 Y N 5.005 125.418 120.300 0.188 0.000 2.350 27 Y HA 0.309 4.860 4.550 0.002 0.000 0.338 27 Y C -0.058 175.942 175.900 0.167 0.000 0.961 27 Y CA -0.775 57.455 58.100 0.216 0.000 1.100 27 Y CB 1.006 39.715 38.460 0.414 0.000 1.179 27 Y HN 0.796 nan 8.280 nan 0.000 0.454 28 K N 4.603 124.743 120.400 -0.434 0.000 3.035 28 K HA -0.238 4.083 4.320 0.002 0.000 0.262 28 K C 0.840 177.371 176.600 -0.114 0.000 1.024 28 K CA 1.034 57.121 56.287 -0.334 0.000 0.748 28 K CB -1.641 30.583 32.500 -0.460 0.000 1.247 28 K HN 1.388 nan 8.250 nan 0.000 0.482 29 G N -0.490 108.287 108.800 -0.038 0.000 2.148 29 G HA2 -0.304 3.657 3.960 0.002 0.000 0.254 29 G HA3 -0.304 3.657 3.960 0.002 0.000 0.254 29 G C -0.247 174.670 174.900 0.028 0.000 0.981 29 G CA 0.612 45.713 45.100 0.002 0.000 0.670 29 G HN 0.288 nan 8.290 nan 0.000 0.528 30 Q N 0.091 119.925 119.800 0.056 0.000 2.365 30 Q HA 0.480 4.821 4.340 0.002 0.000 0.269 30 Q C -2.583 173.494 176.000 0.128 0.000 1.061 30 Q CA -2.171 53.680 55.803 0.079 0.000 0.816 30 Q CB 2.520 31.300 28.738 0.071 0.000 1.325 30 Q HN 0.263 nan 8.270 nan 0.000 0.446 31 P HA 0.153 nan 4.420 nan 0.000 0.267 31 P C -0.687 176.684 177.300 0.118 0.000 1.205 31 P CA 0.124 63.290 63.100 0.111 0.000 0.765 31 P CB 0.687 32.430 31.700 0.070 0.000 0.828 32 M N 1.960 121.652 119.600 0.153 0.000 2.322 32 M HA 0.212 4.693 4.480 0.002 0.000 0.285 32 M C -1.006 175.343 176.300 0.083 0.000 1.119 32 M CA -0.326 55.020 55.300 0.077 0.000 0.953 32 M CB 2.359 34.989 32.600 0.049 0.000 1.701 32 M HN 0.103 nan 8.290 nan 0.000 0.479 33 T N 4.188 118.732 114.554 -0.017 0.000 2.832 33 T HA 0.435 4.786 4.350 0.002 0.000 0.296 33 T C -0.977 173.657 174.700 -0.109 0.000 0.968 33 T CA 0.326 62.434 62.100 0.013 0.000 1.107 33 T CB 0.014 68.880 68.868 -0.003 0.000 0.916 33 T HN 0.328 nan 8.240 nan 0.000 0.517 34 F N 2.426 122.372 119.950 -0.006 0.000 2.444 34 F HA 0.523 5.052 4.527 0.002 0.000 0.342 34 F C 0.501 176.281 175.800 -0.034 0.000 1.121 34 F CA -1.105 56.874 58.000 -0.035 0.000 0.997 34 F CB 1.458 40.408 39.000 -0.083 0.000 1.130 34 F HN 0.275 nan 8.300 nan 0.000 0.454 35 R N 3.478 124.030 120.500 0.088 0.000 2.229 35 R HA 0.521 4.862 4.340 0.002 0.000 0.328 35 R C -1.427 174.912 176.300 0.065 0.000 1.009 35 R CA -0.580 55.553 56.100 0.055 0.000 0.864 35 R CB 0.385 30.689 30.300 0.007 0.000 1.085 35 R HN 0.505 nan 8.270 nan 0.000 0.453 36 L N 5.479 126.731 121.223 0.048 0.000 2.462 36 L HA 0.156 4.497 4.340 0.002 0.000 0.272 36 L C 0.119 177.015 176.870 0.042 0.000 1.166 36 L CA 0.485 55.341 54.840 0.026 0.000 0.880 36 L CB 0.148 42.215 42.059 0.013 0.000 1.142 36 L HN 0.589 nan 8.230 nan 0.000 0.473 37 L N 5.771 127.020 121.223 0.042 0.000 2.490 37 L HA 0.027 4.369 4.340 0.002 0.000 0.274 37 L C 0.856 177.784 176.870 0.098 0.000 1.201 37 L CA -0.097 54.793 54.840 0.083 0.000 0.869 37 L CB 0.092 42.202 42.059 0.085 0.000 1.123 37 L HN 0.601 nan 8.230 nan 0.000 0.484 38 L N 2.315 123.627 121.223 0.148 0.000 4.613 38 L HA -0.173 4.168 4.340 0.002 0.000 0.409 38 L C -0.425 176.524 176.870 0.132 0.000 1.100 38 L CA 0.269 55.195 54.840 0.143 0.000 1.029 38 L CB -1.664 40.463 42.059 0.114 0.000 2.137 38 L HN 0.567 nan 8.230 nan 0.000 0.713 39 V N -4.748 115.261 119.914 0.158 0.000 3.188 39 V HA 0.940 5.061 4.120 0.002 0.000 0.305 39 V C -1.322 174.887 176.094 0.193 0.000 1.232 39 V CA -0.493 61.887 62.300 0.134 0.000 1.043 39 V CB 2.720 34.588 31.823 0.076 0.000 1.068 39 V HN 0.115 nan 8.190 nan 0.000 0.439 40 D N 1.762 122.249 120.400 0.145 0.000 2.479 40 D HA 0.570 5.211 4.640 0.002 0.000 0.246 40 D C -0.173 176.166 176.300 0.065 0.000 1.336 40 D CA 0.301 54.395 54.000 0.157 0.000 0.967 40 D CB 1.838 42.755 40.800 0.196 0.000 1.275 40 D HN 1.179 nan 8.370 nan 0.000 0.577 41 T N 1.486 116.072 114.554 0.054 0.000 2.913 41 T HA 0.659 5.010 4.350 0.002 0.000 0.287 41 T C -2.235 172.479 174.700 0.023 0.000 1.008 41 T CA -1.639 60.472 62.100 0.018 0.000 1.067 41 T CB 1.188 70.073 68.868 0.029 0.000 0.996 41 T HN 0.097 nan 8.240 nan 0.000 0.513 42 P HA 0.137 nan 4.420 nan 0.000 0.267 42 P C 0.350 177.665 177.300 0.026 0.000 1.201 42 P CA -0.157 62.946 63.100 0.004 0.000 0.775 42 P CB 0.418 32.114 31.700 -0.006 0.000 0.854 51 N N 0.463 119.231 118.700 0.114 0.000 2.459 51 N HA -0.035 4.706 4.740 0.002 0.000 0.181 51 N C 0.120 175.589 175.510 -0.069 0.000 1.046 51 N CA 0.678 53.747 53.050 0.032 0.000 0.904 51 N CB -0.088 38.440 38.487 0.068 0.000 0.964 51 N HN 0.379 nan 8.380 nan 0.000 0.444 52 E N 0.676 120.825 120.200 -0.084 0.000 2.314 52 E HA 0.124 4.475 4.350 0.002 0.000 0.262 52 E C -0.650 175.835 176.600 -0.192 0.000 1.093 52 E CA -0.858 55.477 56.400 -0.108 0.000 0.908 52 E CB 1.086 30.749 29.700 -0.062 0.000 1.091 52 E HN 0.105 nan 8.360 nan 0.000 0.425 53 K N 1.057 121.321 120.400 -0.228 0.000 2.448 53 K HA -0.065 4.256 4.320 0.002 0.000 0.278 53 K C -0.748 175.626 176.600 -0.376 0.000 1.009 53 K CA 0.323 56.349 56.287 -0.435 0.000 0.995 53 K CB 0.114 32.279 32.500 -0.557 0.000 0.917 53 K HN 0.545 nan 8.250 nan 0.000 0.481 54 Y N -0.293 119.910 120.300 -0.162 0.000 4.907 54 Y HA -0.272 4.279 4.550 0.001 0.000 0.246 54 Y C 1.257 177.061 175.900 -0.160 0.000 0.968 54 Y CA 0.854 58.860 58.100 -0.156 0.000 1.961 54 Y CB -2.166 36.198 38.460 -0.159 0.000 1.487 54 Y HN 0.892 nan 8.280 nan 0.000 0.575 55 G N -0.219 108.503 108.800 -0.131 0.000 2.394 55 G HA2 -0.091 3.871 3.960 0.002 0.000 0.214 55 G HA3 -0.091 3.871 3.960 0.002 0.000 0.214 55 G C -0.548 174.208 174.900 -0.241 0.000 1.176 55 G CA 1.390 46.398 45.100 -0.153 0.000 0.786 55 G HN 0.395 nan 8.290 nan 0.000 0.533 56 P HA -0.001 nan 4.420 nan 0.000 0.218 56 P C 1.357 178.626 177.300 -0.051 0.000 1.149 56 P CA 1.131 63.938 63.100 -0.488 0.000 0.817 56 P CB 0.143 31.470 31.700 -0.622 0.000 0.785 57 E N -0.441 119.737 120.200 -0.035 0.000 2.072 57 E HA -0.047 4.304 4.350 0.002 0.000 0.190 57 E C 2.155 178.824 176.600 0.115 0.000 0.982 57 E CA 1.219 57.660 56.400 0.067 0.000 0.803 57 E CB -1.101 28.655 29.700 0.094 0.000 0.755 57 E HN 0.085 nan 8.360 nan 0.000 0.453 58 A N 0.475 123.340 122.820 0.074 0.000 1.883 58 A HA -0.219 4.102 4.320 0.002 0.000 0.217 58 A C 2.335 180.017 177.584 0.164 0.000 1.186 58 A CA 1.982 54.069 52.037 0.083 0.000 0.624 58 A CB -0.785 18.236 19.000 0.035 0.000 0.822 58 A HN 0.209 nan 8.150 nan 0.000 0.444 59 S N -0.089 115.708 115.700 0.162 0.000 2.370 59 S HA -0.082 4.390 4.470 0.002 0.000 0.226 59 S C 2.249 176.954 174.600 0.175 0.000 1.033 59 S CA 1.288 59.605 58.200 0.194 0.000 1.011 59 S CB -0.480 62.904 63.200 0.307 0.000 0.852 59 S HN 0.818 nan 8.310 nan 0.000 0.457 60 A N 0.352 123.278 122.820 0.178 0.000 2.015 60 A HA 0.030 4.352 4.320 0.002 0.000 0.219 60 A C 1.838 179.505 177.584 0.137 0.000 1.163 60 A CA 0.933 53.055 52.037 0.140 0.000 0.646 60 A CB -0.653 18.425 19.000 0.129 0.000 0.806 60 A HN 0.499 nan 8.150 nan 0.000 0.448 61 F N 1.028 121.001 119.950 0.037 0.000 2.098 61 F HA -0.115 4.413 4.527 0.002 0.000 0.294 61 F C 2.522 178.331 175.800 0.016 0.000 1.107 61 F CA 2.271 60.285 58.000 0.023 0.000 1.234 61 F CB -0.448 38.563 39.000 0.018 0.000 1.002 61 F HN 0.190 nan 8.300 nan 0.000 0.472 62 T N 0.457 115.153 114.554 0.236 0.000 2.788 62 T HA -0.230 4.121 4.350 0.002 0.000 0.268 62 T C 1.972 176.680 174.700 0.014 0.000 1.044 62 T CA 1.707 63.879 62.100 0.119 0.000 1.139 62 T CB -0.312 68.640 68.868 0.139 0.000 0.867 62 T HN 0.230 nan 8.240 nan 0.000 0.454 63 K N 1.186 121.603 120.400 0.027 0.000 2.062 63 K HA -0.072 4.249 4.320 0.002 0.000 0.205 63 K C 2.381 178.963 176.600 -0.031 0.000 1.051 63 K CA 1.224 57.516 56.287 0.008 0.000 0.941 63 K CB -0.086 32.434 32.500 0.034 0.000 0.719 63 K HN 0.213 nan 8.250 nan 0.000 0.440 64 K N 0.686 121.049 120.400 -0.061 0.000 2.009 64 K HA -0.206 4.115 4.320 0.002 0.000 0.210 64 K C 2.233 178.755 176.600 -0.131 0.000 1.049 64 K CA 1.815 58.042 56.287 -0.100 0.000 0.929 64 K CB -0.186 32.230 32.500 -0.140 0.000 0.714 64 K HN 0.135 nan 8.250 nan 0.000 0.440 65 M N 0.927 120.409 119.600 -0.198 0.000 2.073 65 M HA -0.205 4.276 4.480 0.002 0.000 0.258 65 M C 2.044 178.287 176.300 -0.095 0.000 1.070 65 M CA 2.300 57.491 55.300 -0.181 0.000 1.103 65 M CB -0.094 32.376 32.600 -0.217 0.000 1.321 65 M HN 0.236 nan 8.290 nan 0.000 0.405 66 V N -3.038 116.836 119.914 -0.067 0.000 2.591 66 V HA -0.117 4.004 4.120 0.002 0.000 0.249 66 V C 1.671 177.745 176.094 -0.034 0.000 1.053 66 V CA 1.768 64.041 62.300 -0.044 0.000 1.068 66 V CB -1.113 30.691 31.823 -0.033 0.000 0.689 66 V HN 0.518 nan 8.190 nan 0.000 0.462 67 E N 1.176 121.355 120.200 -0.034 0.000 2.107 67 E HA -0.130 4.222 4.350 0.002 0.000 0.191 67 E C 2.008 178.591 176.600 -0.028 0.000 0.982 67 E CA 1.575 57.960 56.400 -0.025 0.000 0.809 67 E CB -0.246 29.442 29.700 -0.021 0.000 0.756 67 E HN 0.770 nan 8.360 nan 0.000 0.459 68 N N 0.378 119.054 118.700 -0.040 0.000 2.457 68 N HA 0.034 4.775 4.740 0.002 0.000 0.180 68 N C 0.167 175.658 175.510 -0.032 0.000 1.050 68 N CA -0.276 52.751 53.050 -0.038 0.000 0.906 68 N CB 0.258 38.713 38.487 -0.053 0.000 0.968 68 N HN -0.015 nan 8.380 nan 0.000 0.445 69 A N 1.502 124.303 122.820 -0.032 0.000 2.488 69 A HA 0.021 4.343 4.320 0.002 0.000 0.249 69 A C 1.261 178.836 177.584 -0.014 0.000 1.083 69 A CA -0.111 51.912 52.037 -0.023 0.000 0.768 69 A CB 0.558 19.545 19.000 -0.022 0.000 1.017 69 A HN 0.168 nan 8.150 nan 0.000 0.496 70 K N 1.585 121.978 120.400 -0.010 0.000 2.001 70 K HA -0.121 4.200 4.320 0.002 0.000 0.208 70 K C 0.530 177.128 176.600 -0.002 0.000 1.048 70 K CA 1.793 58.076 56.287 -0.006 0.000 0.932 70 K CB -0.122 32.374 32.500 -0.005 0.000 0.715 70 K HN 0.773 nan 8.250 nan 0.000 0.437 71 K N 0.690 121.090 120.400 -0.000 0.000 2.397 71 K HA 0.309 4.630 4.320 0.002 0.000 0.253 71 K C -0.897 175.707 176.600 0.007 0.000 0.932 71 K CA -0.853 55.436 56.287 0.005 0.000 0.795 71 K CB 1.705 34.209 32.500 0.006 0.000 1.159 71 K HN -0.152 nan 8.250 nan 0.000 0.424 72 I N 2.586 123.159 120.570 0.004 0.000 2.437 72 I HA 0.341 4.513 4.170 0.002 0.000 0.298 72 I C -0.103 176.017 176.117 0.006 0.000 0.984 72 I CA -0.463 60.833 61.300 -0.006 0.000 1.214 72 I CB 1.428 39.407 38.000 -0.034 0.000 1.365 72 I HN 0.851 nan 8.210 nan 0.000 0.469 73 E N 3.371 123.585 120.200 0.023 0.000 2.369 73 E HA 0.644 4.996 4.350 0.002 0.000 0.270 73 E C -1.445 175.147 176.600 -0.013 0.000 0.909 73 E CA -0.719 55.710 56.400 0.048 0.000 0.775 73 E CB 3.274 33.034 29.700 0.101 0.000 1.270 73 E HN 0.220 nan 8.360 nan 0.000 0.445 74 V N 1.468 121.338 119.914 -0.074 0.000 2.680 74 V HA 0.366 4.488 4.120 0.002 0.000 0.309 74 V C -0.914 175.099 176.094 -0.135 0.000 1.052 74 V CA -0.483 61.633 62.300 -0.306 0.000 0.908 74 V CB 1.974 33.398 31.823 -0.664 0.000 1.001 74 V HN 0.665 nan 8.190 nan 0.000 0.431 75 E N 3.480 123.568 120.200 -0.187 0.000 2.283 75 E HA 0.451 4.803 4.350 0.002 0.000 0.258 75 E C -1.631 174.879 176.600 -0.150 0.000 0.893 75 E CA -0.506 55.879 56.400 -0.026 0.000 0.798 75 E CB 1.100 30.965 29.700 0.276 0.000 1.242 75 E HN 0.486 nan 8.360 nan 0.000 0.414 76 F N 2.415 122.374 119.950 0.014 0.000 2.399 76 F HA 0.188 4.717 4.527 0.003 0.000 0.342 76 F C 1.293 177.086 175.800 -0.012 0.000 1.106 76 F CA -0.194 57.812 58.000 0.010 0.000 1.196 76 F CB 0.649 39.650 39.000 0.002 0.000 1.163 76 F HN 0.469 nan 8.300 nan 0.000 0.547 77 D N 1.244 121.754 120.400 0.184 0.000 2.403 77 D HA 0.131 4.772 4.640 0.002 0.000 0.278 77 D C 0.936 177.280 176.300 0.074 0.000 1.230 77 D CA -0.069 53.987 54.000 0.094 0.000 1.062 77 D CB 0.705 41.551 40.800 0.077 0.000 1.119 77 D HN 0.460 nan 8.370 nan 0.000 0.557 78 K N -0.567 119.857 120.400 0.039 0.000 2.361 78 K HA 0.183 4.505 4.320 0.002 0.000 0.196 78 K C 1.176 177.793 176.600 0.029 0.000 1.039 78 K CA 0.065 56.367 56.287 0.026 0.000 1.001 78 K CB 0.375 32.883 32.500 0.014 0.000 0.795 78 K HN 0.279 nan 8.250 nan 0.000 0.495 79 G N 1.681 110.505 108.800 0.040 0.000 2.829 79 G HA2 -0.008 3.954 3.960 0.002 0.000 0.173 79 G HA3 -0.008 3.954 3.960 0.002 0.000 0.173 79 G C -0.657 174.253 174.900 0.015 0.000 1.476 79 G CA -0.394 44.724 45.100 0.029 0.000 1.072 79 G HN 0.235 nan 8.290 nan 0.000 0.577 80 Q N -0.694 119.102 119.800 -0.007 0.000 2.327 80 Q HA 0.423 4.764 4.340 0.002 0.000 0.254 80 Q C 0.621 176.621 176.000 -0.000 0.000 0.952 80 Q CA -0.255 55.528 55.803 -0.032 0.000 0.884 80 Q CB 1.485 30.176 28.738 -0.077 0.000 1.224 80 Q HN 0.457 nan 8.270 nan 0.000 0.422 81 R N 0.834 121.323 120.500 -0.019 0.000 2.237 81 R HA 0.101 4.442 4.340 0.002 0.000 0.195 81 R C 0.044 176.373 176.300 0.048 0.000 0.956 81 R CA 1.076 57.197 56.100 0.034 0.000 1.029 81 R CB 0.759 30.926 30.300 -0.221 0.000 0.972 81 R HN 0.879 nan 8.270 nan 0.000 0.493 82 T N -0.903 113.628 114.554 -0.038 0.000 2.893 82 T HA 0.319 4.670 4.350 0.002 0.000 0.293 82 T C -0.623 174.022 174.700 -0.092 0.000 1.027 82 T CA -1.213 60.848 62.100 -0.064 0.000 0.988 82 T CB 2.200 71.019 68.868 -0.080 0.000 1.043 82 T HN -0.002 nan 8.240 nan 0.000 0.461 83 D N 1.172 121.513 120.400 -0.099 0.000 2.478 83 D HA 0.216 4.857 4.640 0.002 0.000 0.274 83 D C 1.320 177.511 176.300 -0.182 0.000 1.234 83 D CA -0.931 52.980 54.000 -0.148 0.000 1.069 83 D CB 0.678 41.399 40.800 -0.131 0.000 1.113 83 D HN 0.708 nan 8.370 nan 0.000 0.571 84 K N -0.981 119.230 120.400 -0.316 0.000 2.432 84 K HA -0.091 4.231 4.320 0.002 0.000 0.196 84 K C 1.020 177.383 176.600 -0.396 0.000 1.038 84 K CA 0.743 56.799 56.287 -0.386 0.000 0.986 84 K CB -0.448 31.761 32.500 -0.487 0.000 0.782 84 K HN 0.494 nan 8.250 nan 0.000 0.485 85 Y N 0.655 120.918 120.300 -0.060 0.000 2.466 85 Y HA 0.197 4.748 4.550 0.002 0.000 0.272 85 Y C 1.449 177.314 175.900 -0.059 0.000 1.169 85 Y CA 0.036 58.105 58.100 -0.052 0.000 1.285 85 Y CB 0.819 39.248 38.460 -0.051 0.000 1.078 85 Y HN 0.369 nan 8.280 nan 0.000 0.523 86 G N 0.911 109.723 108.800 0.020 0.000 2.176 86 G HA2 -0.290 3.672 3.960 0.002 0.000 0.253 86 G HA3 -0.290 3.672 3.960 0.002 0.000 0.253 86 G C 0.252 175.119 174.900 -0.055 0.000 0.979 86 G CA -0.431 44.658 45.100 -0.019 0.000 0.641 86 G HN 0.318 nan 8.290 nan 0.000 0.530 87 R N 0.796 121.275 120.500 -0.035 0.000 2.442 87 R HA 0.457 4.798 4.340 0.002 0.000 0.291 87 R C 1.194 177.390 176.300 -0.174 0.000 1.069 87 R CA 0.238 56.277 56.100 -0.102 0.000 1.022 87 R CB 0.650 30.933 30.300 -0.029 0.000 0.976 87 R HN 0.307 nan 8.270 nan 0.000 0.443 88 G N 2.994 111.551 108.800 -0.405 0.000 2.432 88 G HA2 0.195 4.156 3.960 0.002 0.000 0.239 88 G HA3 0.195 4.156 3.960 0.002 0.000 0.239 88 G C -0.215 174.621 174.900 -0.107 0.000 1.291 88 G CA -0.535 44.318 45.100 -0.412 0.000 0.863 88 G HN 0.407 nan 8.290 nan 0.000 0.560 89 L N 2.057 123.331 121.223 0.085 0.000 2.295 89 L HA 0.632 4.973 4.340 0.002 0.000 0.281 89 L C 0.433 177.371 176.870 0.113 0.000 1.018 89 L CA -0.427 54.471 54.840 0.097 0.000 0.841 89 L CB 1.016 43.117 42.059 0.069 0.000 1.218 89 L HN 0.676 nan 8.230 nan 0.000 0.424 90 A N 2.661 125.502 122.820 0.035 0.000 2.569 90 A HA 0.753 5.074 4.320 0.002 0.000 0.290 90 A C -1.161 176.343 177.584 -0.133 0.000 1.136 90 A CA -0.675 51.271 52.037 -0.152 0.000 0.710 90 A CB 1.593 20.313 19.000 -0.468 0.000 1.303 90 A HN 0.512 nan 8.150 nan 0.000 0.413 91 E N -0.012 120.077 120.200 -0.186 0.000 2.283 91 E HA 0.538 4.890 4.350 0.002 0.000 0.278 91 E C -1.119 175.187 176.600 -0.490 0.000 1.027 91 E CA 0.105 56.314 56.400 -0.318 0.000 0.843 91 E CB 0.858 30.357 29.700 -0.335 0.000 1.062 91 E HN 0.379 nan 8.360 nan 0.000 0.401 92 I N 3.670 123.923 120.570 -0.527 0.000 2.378 92 I HA 0.247 4.418 4.170 0.002 0.000 0.291 92 I C -1.006 174.788 176.117 -0.537 0.000 0.992 92 I CA -0.539 60.490 61.300 -0.451 0.000 1.154 92 I CB 0.660 38.483 38.000 -0.296 0.000 1.315 92 I HN 0.413 nan 8.210 nan 0.000 0.448 93 Y N 4.297 124.524 120.300 -0.121 0.000 2.377 93 Y HA 0.744 5.295 4.550 0.002 0.000 0.339 93 Y C 0.276 176.132 175.900 -0.074 0.000 1.011 93 Y CA -1.084 56.966 58.100 -0.084 0.000 1.093 93 Y CB 1.837 40.255 38.460 -0.071 0.000 1.201 93 Y HN 0.587 nan 8.280 nan 0.000 0.455 94 A N 2.536 125.406 122.820 0.084 0.000 2.328 94 A HA 0.486 4.807 4.320 0.002 0.000 0.318 94 A C -0.681 176.923 177.584 0.033 0.000 1.347 94 A CA -0.809 51.245 52.037 0.028 0.000 0.842 94 A CB -0.113 18.876 19.000 -0.018 0.000 1.148 94 A HN 0.884 nan 8.150 nan 0.000 0.499 95 D N 2.193 122.609 120.400 0.026 0.000 2.740 95 D HA -0.212 4.429 4.640 0.002 0.000 0.231 95 D C 1.272 177.584 176.300 0.020 0.000 1.194 95 D CA 2.504 56.513 54.000 0.014 0.000 0.673 95 D CB -1.211 39.590 40.800 0.001 0.000 0.995 95 D HN 1.808 nan 8.370 nan 0.000 0.411 96 G N -0.493 108.326 108.800 0.032 0.000 2.234 96 G HA2 -0.378 3.584 3.960 0.002 0.000 0.260 96 G HA3 -0.378 3.584 3.960 0.002 0.000 0.260 96 G C 0.336 175.292 174.900 0.093 0.000 0.987 96 G CA 0.667 45.766 45.100 -0.001 0.000 0.625 96 G HN 0.511 nan 8.290 nan 0.000 0.532 97 K N 0.484 120.964 120.400 0.134 0.000 2.211 97 K HA 0.535 4.856 4.320 0.002 0.000 0.275 97 K C 0.361 177.064 176.600 0.171 0.000 1.024 97 K CA -0.655 55.713 56.287 0.135 0.000 0.887 97 K CB 1.343 33.880 32.500 0.060 0.000 1.084 97 K HN 0.216 nan 8.250 nan 0.000 0.463 98 M N 4.430 124.113 119.600 0.139 0.000 2.251 98 M HA -0.026 4.455 4.480 0.002 0.000 0.346 98 M C 0.870 177.117 176.300 -0.088 0.000 1.499 98 M CA -0.061 55.165 55.300 -0.122 0.000 1.128 98 M CB 0.848 33.334 32.600 -0.189 0.000 1.809 98 M HN 0.515 nan 8.290 nan 0.000 0.464 99 V N 5.002 124.839 119.914 -0.128 0.000 2.332 99 V HA -0.331 3.790 4.120 0.002 0.000 0.248 99 V C 1.631 177.726 176.094 0.001 0.000 1.055 99 V CA 2.329 64.616 62.300 -0.020 0.000 1.038 99 V CB -1.044 30.752 31.823 -0.046 0.000 0.651 99 V HN 0.835 nan 8.190 nan 0.000 0.450 100 N N 0.464 119.110 118.700 -0.089 0.000 2.036 100 N HA -0.236 4.506 4.740 0.002 0.000 0.195 100 N C 1.894 177.390 175.510 -0.023 0.000 1.037 100 N CA 1.877 54.894 53.050 -0.056 0.000 0.855 100 N CB -0.391 38.038 38.487 -0.095 0.000 1.033 100 N HN 0.660 nan 8.380 nan 0.000 0.423 101 E N 0.275 120.451 120.200 -0.040 0.000 2.106 101 E HA -0.082 4.269 4.350 0.002 0.000 0.192 101 E C 1.830 178.445 176.600 0.025 0.000 0.984 101 E CA 0.917 57.311 56.400 -0.010 0.000 0.806 101 E CB -0.089 29.598 29.700 -0.022 0.000 0.750 101 E HN 0.390 nan 8.360 nan 0.000 0.458 102 A N 1.124 123.991 122.820 0.078 0.000 1.933 102 A HA -0.146 4.176 4.320 0.002 0.000 0.218 102 A C 2.191 179.789 177.584 0.023 0.000 1.175 102 A CA 1.018 53.161 52.037 0.177 0.000 0.628 102 A CB -0.599 18.624 19.000 0.372 0.000 0.814 102 A HN 0.302 nan 8.150 nan 0.000 0.444 103 L N -0.579 120.625 121.223 -0.032 0.000 2.017 103 L HA -0.162 4.179 4.340 0.002 0.000 0.208 103 L C 2.534 179.273 176.870 -0.218 0.000 1.073 103 L CA 1.186 55.851 54.840 -0.291 0.000 0.745 103 L CB -0.456 41.543 42.059 -0.100 0.000 0.894 103 L HN 0.263 nan 8.230 nan 0.000 0.432 104 V N -0.456 119.412 119.914 -0.077 0.000 2.358 104 V HA -0.241 3.881 4.120 0.002 0.000 0.246 104 V C 2.566 178.658 176.094 -0.003 0.000 1.047 104 V CA 1.606 63.900 62.300 -0.010 0.000 1.035 104 V CB -0.642 31.198 31.823 0.028 0.000 0.658 104 V HN 0.388 nan 8.190 nan 0.000 0.452 105 R N 0.458 120.943 120.500 -0.024 0.000 2.152 105 R HA -0.099 4.243 4.340 0.002 0.000 0.232 105 R C 1.953 178.234 176.300 -0.030 0.000 1.117 105 R CA 1.304 57.399 56.100 -0.009 0.000 0.981 105 R CB -0.287 30.020 30.300 0.013 0.000 0.870 105 R HN 0.433 nan 8.270 nan 0.000 0.451 106 Q N -1.001 118.728 119.800 -0.119 0.000 2.319 106 Q HA 0.263 4.605 4.340 0.002 0.000 0.202 106 Q C 0.596 176.497 176.000 -0.164 0.000 0.896 106 Q CA 0.668 56.373 55.803 -0.164 0.000 0.942 106 Q CB 0.876 29.405 28.738 -0.349 0.000 1.083 106 Q HN 0.515 nan 8.270 nan 0.000 0.510 107 G N 1.189 109.937 108.800 -0.087 0.000 2.143 107 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 107 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 107 G C 0.564 175.285 174.900 -0.299 0.000 0.991 107 G CA 0.422 45.477 45.100 -0.075 0.000 0.689 107 G HN 0.413 nan 8.290 nan 0.000 0.522 108 L N -0.371 120.681 121.223 -0.286 0.000 2.607 108 L HA 0.624 4.965 4.340 0.002 0.000 0.228 108 L C 1.196 177.951 176.870 -0.191 0.000 1.123 108 L CA 0.704 55.373 54.840 -0.285 0.000 0.890 108 L CB 0.246 42.083 42.059 -0.370 0.000 1.103 108 L HN 0.590 nan 8.230 nan 0.000 0.468 109 A N -0.179 122.551 122.820 -0.149 0.000 2.547 109 A HA 0.583 4.905 4.320 0.002 0.000 0.297 109 A C -1.000 176.574 177.584 -0.017 0.000 1.056 109 A CA -0.671 51.323 52.037 -0.071 0.000 0.688 109 A CB 1.384 20.365 19.000 -0.031 0.000 1.282 109 A HN -0.016 nan 8.150 nan 0.000 0.400 110 K N 0.788 121.188 120.400 0.000 0.000 2.118 110 K HA 0.552 4.873 4.320 0.002 0.000 0.267 110 K C -0.436 176.222 176.600 0.097 0.000 0.991 110 K CA -0.641 55.704 56.287 0.097 0.000 0.916 110 K CB 1.767 34.295 32.500 0.047 0.000 1.041 110 K HN 0.458 nan 8.250 nan 0.000 0.455 111 V N 2.278 122.262 119.914 0.117 0.000 2.585 111 V HA 0.316 4.438 4.120 0.002 0.000 0.296 111 V C 0.124 176.243 176.094 0.041 0.000 1.035 111 V CA 0.277 62.622 62.300 0.075 0.000 1.084 111 V CB 0.553 32.411 31.823 0.058 0.000 0.953 111 V HN 0.947 nan 8.190 nan 0.000 0.483 112 A N 3.762 126.607 122.820 0.041 0.000 2.601 112 A HA 0.705 5.026 4.320 0.002 0.000 0.291 112 A C -0.896 176.717 177.584 0.048 0.000 1.075 112 A CA -0.738 51.272 52.037 -0.045 0.000 0.671 112 A CB 0.596 19.554 19.000 -0.069 0.000 1.277 112 A HN 0.969 nan 8.150 nan 0.000 0.417 113 Y N -1.379 118.868 120.300 -0.087 0.000 3.057 113 Y HA -0.169 4.382 4.550 0.002 0.000 0.192 113 Y C 0.155 175.916 175.900 -0.232 0.000 1.448 113 Y CA 0.584 58.573 58.100 -0.185 0.000 1.065 113 Y CB -1.691 36.823 38.460 0.090 0.000 1.369 113 Y HN 0.508 nan 8.280 nan 0.000 0.460 114 V N 1.994 121.786 119.914 -0.203 0.000 2.353 114 V HA 0.234 4.355 4.120 0.002 0.000 0.264 114 V C 0.164 176.128 176.094 -0.217 0.000 1.049 114 V CA -0.407 61.831 62.300 -0.103 0.000 0.896 114 V CB -0.086 31.700 31.823 -0.062 0.000 1.025 114 V HN 0.246 nan 8.190 nan 0.000 0.475 115 Y N 3.040 123.387 120.300 0.079 0.000 2.528 115 Y HA 0.458 5.009 4.550 0.002 0.000 0.335 115 Y C 0.713 176.638 175.900 0.041 0.000 1.093 115 Y CA -1.371 56.765 58.100 0.060 0.000 1.134 115 Y CB 1.263 39.761 38.460 0.064 0.000 1.253 115 Y HN 0.596 nan 8.280 nan 0.000 0.478 116 K N 0.487 121.011 120.400 0.206 0.000 2.489 116 K HA 0.349 4.671 4.320 0.002 0.000 0.278 116 K C 0.944 177.605 176.600 0.101 0.000 1.000 116 K CA 0.725 57.081 56.287 0.115 0.000 1.012 116 K CB 0.167 32.719 32.500 0.088 0.000 0.903 116 K HN 0.933 nan 8.250 nan 0.000 0.485 117 G N 2.784 111.625 108.800 0.068 0.000 2.347 117 G HA2 -0.298 3.663 3.960 0.002 0.000 0.247 117 G HA3 -0.298 3.663 3.960 0.002 0.000 0.247 117 G C 0.237 175.173 174.900 0.059 0.000 1.037 117 G CA 0.356 45.487 45.100 0.051 0.000 0.622 117 G HN 0.699 nan 8.290 nan 0.000 0.521 118 N N 1.305 120.061 118.700 0.094 0.000 2.546 118 N HA 0.268 5.009 4.740 0.002 0.000 0.286 118 N C 0.875 176.448 175.510 0.105 0.000 1.259 118 N CA 0.579 53.693 53.050 0.107 0.000 0.939 118 N CB -0.384 38.188 38.487 0.142 0.000 1.243 118 N HN 0.922 nan 8.380 nan 0.000 0.511 119 N N -2.919 115.820 118.700 0.064 0.000 2.184 119 N HA 0.051 4.792 4.740 0.002 0.000 0.234 119 N C 0.537 176.051 175.510 0.008 0.000 1.282 119 N CA -0.234 52.847 53.050 0.052 0.000 0.877 119 N CB 0.279 38.795 38.487 0.049 0.000 1.184 119 N HN -0.281 nan 8.380 nan 0.000 0.510 120 T N 0.313 114.835 114.554 -0.053 0.000 2.653 120 T HA -0.201 4.151 4.350 0.002 0.000 0.268 120 T C 0.833 175.421 174.700 -0.187 0.000 1.035 120 T CA 1.391 63.390 62.100 -0.169 0.000 1.154 120 T CB -0.379 68.303 68.868 -0.309 0.000 0.862 120 T HN 0.469 nan 8.240 nan 0.000 0.441 121 H N 0.452 119.548 119.070 0.045 0.000 2.519 121 H HA 0.260 4.818 4.556 0.003 0.000 0.289 121 H C 1.962 177.310 175.328 0.034 0.000 1.040 121 H CA 0.079 56.152 56.048 0.042 0.000 1.165 121 H CB -0.060 29.728 29.762 0.045 0.000 1.462 121 H HN 0.611 nan 8.280 nan 0.000 0.555 122 E N 1.162 121.427 120.200 0.107 0.000 2.049 122 E HA -0.210 4.141 4.350 0.002 0.000 0.198 122 E C 1.357 177.994 176.600 0.062 0.000 1.007 122 E CA 1.306 57.751 56.400 0.074 0.000 0.809 122 E CB 0.396 30.122 29.700 0.044 0.000 0.749 122 E HN 0.302 nan 8.360 nan 0.000 0.450 123 Q N 0.183 120.016 119.800 0.054 0.000 2.230 123 Q HA -0.114 4.228 4.340 0.002 0.000 0.202 123 Q C 2.346 178.373 176.000 0.045 0.000 0.963 123 Q CA 0.648 56.473 55.803 0.037 0.000 0.866 123 Q CB -0.391 28.363 28.738 0.027 0.000 0.931 123 Q HN 0.346 nan 8.270 nan 0.000 0.452 124 L N 0.405 121.675 121.223 0.078 0.000 2.046 124 L HA -0.144 4.198 4.340 0.002 0.000 0.208 124 L C 1.930 178.827 176.870 0.046 0.000 1.077 124 L CA 1.533 56.417 54.840 0.073 0.000 0.747 124 L CB -0.494 41.636 42.059 0.118 0.000 0.896 124 L HN 0.111 nan 8.230 nan 0.000 0.432 125 L N -0.723 120.532 121.223 0.054 0.000 2.131 125 L HA -0.074 4.267 4.340 0.002 0.000 0.206 125 L C 2.753 179.637 176.870 0.024 0.000 1.087 125 L CA 1.259 56.121 54.840 0.038 0.000 0.767 125 L CB -1.002 41.088 42.059 0.051 0.000 0.917 125 L HN 0.364 nan 8.230 nan 0.000 0.441 126 R N 0.192 120.703 120.500 0.018 0.000 2.096 126 R HA -0.208 4.133 4.340 0.002 0.000 0.235 126 R C 2.215 178.498 176.300 -0.029 0.000 1.127 126 R CA 1.087 57.183 56.100 -0.007 0.000 0.968 126 R CB -0.218 30.076 30.300 -0.010 0.000 0.861 126 R HN 0.102 nan 8.270 nan 0.000 0.440 127 K N 1.317 121.708 120.400 -0.016 0.000 2.032 127 K HA -0.112 4.209 4.320 0.002 0.000 0.209 127 K C 1.902 178.484 176.600 -0.031 0.000 1.048 127 K CA 1.853 58.126 56.287 -0.024 0.000 0.927 127 K CB -0.527 31.970 32.500 -0.006 0.000 0.712 127 K HN 0.148 nan 8.250 nan 0.000 0.441 128 A N 0.633 123.444 122.820 -0.014 0.000 1.908 128 A HA -0.225 4.096 4.320 0.002 0.000 0.218 128 A C 2.194 179.762 177.584 -0.026 0.000 1.181 128 A CA 2.066 54.096 52.037 -0.011 0.000 0.627 128 A CB -0.670 18.333 19.000 0.005 0.000 0.818 128 A HN 0.609 nan 8.150 nan 0.000 0.445 129 E N -0.326 119.855 120.200 -0.030 0.000 2.106 129 E HA -0.077 4.274 4.350 0.002 0.000 0.192 129 E C 2.108 178.567 176.600 -0.235 0.000 0.984 129 E CA 0.880 57.239 56.400 -0.067 0.000 0.806 129 E CB -0.235 29.452 29.700 -0.022 0.000 0.750 129 E HN 0.555 nan 8.360 nan 0.000 0.458 130 A N 0.858 123.566 122.820 -0.187 0.000 1.902 130 A HA -0.202 4.119 4.320 0.002 0.000 0.217 130 A C 2.174 179.645 177.584 -0.188 0.000 1.181 130 A CA 1.219 53.128 52.037 -0.214 0.000 0.623 130 A CB -0.430 18.486 19.000 -0.140 0.000 0.818 130 A HN 0.244 nan 8.150 nan 0.000 0.443 131 Q N -0.645 119.083 119.800 -0.120 0.000 2.079 131 Q HA -0.131 4.210 4.340 0.002 0.000 0.200 131 Q C 2.493 178.442 176.000 -0.086 0.000 0.974 131 Q CA 1.564 57.316 55.803 -0.085 0.000 0.840 131 Q CB -0.540 28.171 28.738 -0.047 0.000 0.898 131 Q HN 0.639 nan 8.270 nan 0.000 0.430 132 A N 1.204 123.976 122.820 -0.079 0.000 1.883 132 A HA -0.236 4.085 4.320 0.002 0.000 0.217 132 A C 2.119 179.661 177.584 -0.070 0.000 1.186 132 A CA 1.924 53.954 52.037 -0.012 0.000 0.624 132 A CB -0.466 18.601 19.000 0.112 0.000 0.822 132 A HN 0.279 nan 8.150 nan 0.000 0.444 133 K N -0.402 119.749 120.400 -0.415 0.000 2.057 133 K HA -0.158 4.163 4.320 0.002 0.000 0.207 133 K C 2.163 178.633 176.600 -0.217 0.000 1.049 133 K CA 1.753 57.711 56.287 -0.547 0.000 0.931 133 K CB -0.162 31.804 32.500 -0.890 0.000 0.714 133 K HN 0.432 nan 8.250 nan 0.000 0.440 134 K N 0.677 120.969 120.400 -0.180 0.000 2.209 134 K HA -0.139 4.183 4.320 0.002 0.000 0.204 134 K C 0.853 177.419 176.600 -0.055 0.000 1.048 134 K CA 1.535 57.760 56.287 -0.104 0.000 0.940 134 K CB 0.197 32.641 32.500 -0.093 0.000 0.729 134 K HN 0.226 nan 8.250 nan 0.000 0.451 135 E N 0.260 120.435 120.200 -0.040 0.000 2.463 135 E HA 0.023 4.374 4.350 0.002 0.000 0.193 135 E C -0.609 176.000 176.600 0.015 0.000 1.041 135 E CA -0.112 56.282 56.400 -0.009 0.000 0.879 135 E CB 0.614 30.311 29.700 -0.005 0.000 0.997 135 E HN 0.086 nan 8.360 nan 0.000 0.478 136 K N 0.709 121.129 120.400 0.033 0.000 3.148 136 K HA -0.202 4.119 4.320 0.002 0.000 0.267 136 K C -0.544 176.098 176.600 0.069 0.000 0.996 136 K CA 0.693 57.025 56.287 0.075 0.000 0.737 136 K CB -2.128 30.400 32.500 0.047 0.000 1.308 136 K HN 0.325 nan 8.250 nan 0.000 0.470 137 L N 1.045 122.325 121.223 0.095 0.000 2.290 137 L HA 0.103 4.444 4.340 0.002 0.000 0.284 137 L C 1.581 178.372 176.870 -0.131 0.000 1.078 137 L CA -0.131 54.713 54.840 0.006 0.000 0.815 137 L CB 0.463 42.533 42.059 0.018 0.000 1.162 137 L HN 0.387 nan 8.230 nan 0.000 0.435 138 N N 2.063 120.584 118.700 -0.298 0.000 1.938 138 N HA -0.381 4.360 4.740 0.002 0.000 0.149 138 N C 1.214 176.059 175.510 -1.108 0.000 0.379 138 N CA 2.346 54.906 53.050 -0.818 0.000 1.362 138 N CB -0.742 37.261 38.487 -0.806 0.000 1.333 138 N HN 0.578 nan 8.380 nan 0.000 0.412 139 I N -0.931 118.990 120.570 -1.082 0.000 2.423 139 I HA -0.210 3.961 4.170 0.002 0.000 0.254 139 I C 1.068 176.759 176.117 -0.710 0.000 1.151 139 I CA 1.504 62.256 61.300 -0.914 0.000 1.421 139 I CB -0.376 37.019 38.000 -1.009 0.000 1.079 139 I HN 0.415 nan 8.210 nan 0.000 0.431 140 W N 0.999 122.180 121.300 -0.199 0.000 3.330 140 W HA 0.174 4.835 4.660 0.002 0.000 0.348 140 W C 1.533 178.000 176.519 -0.087 0.000 1.205 140 W CA -0.486 56.792 57.345 -0.113 0.000 1.841 140 W CB -0.344 29.055 29.460 -0.101 0.000 1.084 140 W HN -0.034 nan 8.180 nan 0.000 0.665 141 S N 0.000 115.715 115.700 0.026 0.000 2.498 141 S HA 0.000 4.471 4.470 0.002 0.000 0.327 141 S CA 0.000 58.224 58.200 0.040 0.000 1.107 141 S CB 0.000 63.208 63.200 0.014 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517