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 2hmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAFLGTWKL VDSKNFDDYM KSLGVGFATR QVASMTKPTT IIEKNGDILT DATA SEQUENCE LKTHSTFKNT EISFKLGVEF DETTADDRKV KSIVTLDGGK LVHLQKWDGQ DATA SEQUENCE ETTLVRELID GKLILTLTHG TAVCTRTYEK E 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 0.000 176.224 176.094 0.217 0.000 1.182 1 V CA 0.000 62.443 62.300 0.237 0.000 1.235 1 V CB 0.000 31.910 31.823 0.145 0.000 1.184 2 D N 2.144 122.611 120.400 0.113 0.000 2.221 2 D HA -0.046 4.594 4.640 -0.000 0.000 0.204 2 D C 1.858 178.198 176.300 0.067 0.000 0.982 2 D CA 1.553 55.600 54.000 0.079 0.000 0.857 2 D CB -0.065 40.759 40.800 0.040 0.000 0.934 2 D HN 0.623 nan 8.370 nan 0.000 0.475 3 A N -0.665 122.158 122.820 0.005 0.000 2.238 3 A HA 0.066 4.386 4.320 -0.000 0.000 0.208 3 A C 1.215 178.778 177.584 -0.035 0.000 1.177 3 A CA 0.176 52.178 52.037 -0.058 0.000 0.804 3 A CB -0.475 18.438 19.000 -0.145 0.000 0.823 3 A HN 0.123 nan 8.150 nan 0.000 0.482 4 F N 0.095 120.128 119.950 0.138 0.000 2.512 4 F HA 0.233 4.760 4.527 0.000 0.000 0.296 4 F C 0.910 176.879 175.800 0.282 0.000 1.110 4 F CA -0.042 58.049 58.000 0.152 0.000 1.446 4 F CB -0.254 38.762 39.000 0.026 0.000 1.092 4 F HN 0.019 nan 8.300 nan 0.000 0.554 5 L N 0.213 121.641 121.223 0.342 0.000 2.514 5 L HA 0.375 4.715 4.340 -0.000 0.000 0.280 5 L C 0.856 177.858 176.870 0.220 0.000 1.223 5 L CA 0.542 55.525 54.840 0.238 0.000 0.864 5 L CB -0.612 41.517 42.059 0.116 0.000 1.118 5 L HN 0.349 nan 8.230 nan 0.000 0.494 6 G N 1.949 110.842 108.800 0.155 0.000 2.343 6 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.562 6 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.562 6 G C -0.788 174.088 174.900 -0.040 0.000 1.269 6 G CA -0.830 44.256 45.100 -0.023 0.000 1.011 6 G HN 0.492 nan 8.290 nan 0.000 0.498 7 T N 0.784 115.197 114.554 -0.235 0.000 2.767 7 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 7 T C -0.940 173.548 174.700 -0.353 0.000 0.963 7 T CA 0.363 62.369 62.100 -0.157 0.000 1.019 7 T CB 0.622 69.432 68.868 -0.096 0.000 0.923 7 T HN 0.525 nan 8.240 nan 0.000 0.468 8 W N 1.958 123.266 121.300 0.013 0.000 2.915 8 W HA 0.582 5.242 4.660 -0.000 0.000 0.337 8 W C -0.052 176.585 176.519 0.198 0.000 1.102 8 W CA -1.005 56.390 57.345 0.084 0.000 1.224 8 W CB 1.342 30.818 29.460 0.027 0.000 1.416 8 W HN 0.147 nan 8.180 nan 0.000 0.503 9 K N 2.134 122.816 120.400 0.470 0.000 2.259 9 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 9 K C -1.031 175.715 176.600 0.243 0.000 0.936 9 K CA -1.342 55.160 56.287 0.358 0.000 0.810 9 K CB 2.462 35.065 32.500 0.171 0.000 1.143 9 K HN 0.554 nan 8.250 nan 0.000 0.427 10 L N 3.778 124.976 121.223 -0.042 0.000 2.462 10 L HA -0.012 4.328 4.340 -0.000 0.000 0.272 10 L C 0.814 177.549 176.870 -0.224 0.000 1.166 10 L CA 0.556 55.102 54.840 -0.491 0.000 0.880 10 L CB 0.594 42.398 42.059 -0.425 0.000 1.142 10 L HN 0.524 nan 8.230 nan 0.000 0.473 11 V N 0.170 119.952 119.914 -0.221 0.000 3.572 11 V HA 0.486 4.606 4.120 -0.000 0.000 0.260 11 V C 0.068 176.105 176.094 -0.095 0.000 1.324 11 V CA 0.473 62.714 62.300 -0.099 0.000 1.068 11 V CB 0.239 32.042 31.823 -0.033 0.000 0.837 11 V HN 0.832 nan 8.190 nan 0.000 0.450 12 D N -0.463 119.855 120.400 -0.137 0.000 2.886 12 D HA 0.576 5.216 4.640 -0.000 0.000 0.216 12 D C -1.239 174.987 176.300 -0.124 0.000 1.256 12 D CA 0.134 54.076 54.000 -0.097 0.000 0.844 12 D CB 2.327 43.092 40.800 -0.058 0.000 1.669 12 D HN 0.262 nan 8.370 nan 0.000 0.513 13 S N 1.758 117.408 115.700 -0.084 0.000 2.538 13 S HA 0.737 5.207 4.470 -0.000 0.000 0.288 13 S C -1.718 172.872 174.600 -0.017 0.000 1.108 13 S CA -0.836 57.316 58.200 -0.081 0.000 0.971 13 S CB 0.915 64.057 63.200 -0.097 0.000 1.041 13 S HN 0.475 nan 8.310 nan 0.000 0.483 14 K N 2.929 123.326 120.400 -0.005 0.000 2.507 14 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 14 K C -0.401 176.239 176.600 0.068 0.000 0.943 14 K CA -0.357 55.948 56.287 0.030 0.000 0.808 14 K CB 0.406 32.916 32.500 0.016 0.000 1.142 14 K HN 0.498 nan 8.250 nan 0.000 0.426 15 N N 1.949 120.709 118.700 0.101 0.000 2.829 15 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 15 N C -0.194 175.453 175.510 0.229 0.000 1.090 15 N CA 0.858 53.988 53.050 0.133 0.000 0.781 15 N CB -1.615 36.933 38.487 0.102 0.000 1.124 15 N HN 0.586 nan 8.380 nan 0.000 0.559 16 F N 1.411 121.398 119.950 0.061 0.000 2.171 16 F HA -0.073 4.454 4.527 0.000 0.000 0.300 16 F C 2.147 178.030 175.800 0.138 0.000 1.090 16 F CA 1.789 59.849 58.000 0.099 0.000 1.293 16 F CB -0.400 38.643 39.000 0.071 0.000 1.013 16 F HN 0.157 nan 8.300 nan 0.000 0.486 17 D N -0.190 120.283 120.400 0.121 0.000 2.123 17 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 17 D C 1.840 178.162 176.300 0.037 0.000 0.992 17 D CA 1.824 55.828 54.000 0.007 0.000 0.833 17 D CB -0.137 40.678 40.800 0.025 0.000 0.954 17 D HN 0.339 nan 8.370 nan 0.000 0.455 18 D N -0.822 119.639 120.400 0.101 0.000 2.178 18 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 18 D C 1.675 178.067 176.300 0.153 0.000 0.974 18 D CA 0.627 54.691 54.000 0.107 0.000 0.841 18 D CB -0.269 40.599 40.800 0.112 0.000 0.953 18 D HN 0.388 nan 8.370 nan 0.000 0.478 19 Y N 1.563 121.903 120.300 0.067 0.000 2.133 19 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 19 Y C 2.517 178.428 175.900 0.019 0.000 1.134 19 Y CA 1.259 59.415 58.100 0.092 0.000 1.133 19 Y CB -0.331 38.238 38.460 0.181 0.000 0.987 19 Y HN -0.203 nan 8.280 nan 0.000 0.502 20 M N 0.440 119.994 119.600 -0.078 0.000 2.082 20 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 20 M C 2.289 178.489 176.300 -0.166 0.000 1.069 20 M CA 2.276 57.430 55.300 -0.243 0.000 1.102 20 M CB -0.399 31.990 32.600 -0.352 0.000 1.336 20 M HN 0.201 nan 8.290 nan 0.000 0.404 21 K N 0.162 120.514 120.400 -0.080 0.000 2.057 21 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 21 K C 1.832 178.424 176.600 -0.014 0.000 1.049 21 K CA 2.426 58.694 56.287 -0.032 0.000 0.931 21 K CB -1.445 31.055 32.500 -0.001 0.000 0.714 21 K HN 0.222 nan 8.250 nan 0.000 0.440 22 S N 0.313 116.016 115.700 0.006 0.000 2.399 22 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 22 S C 1.934 176.594 174.600 0.099 0.000 1.022 22 S CA 0.806 59.061 58.200 0.091 0.000 0.983 22 S CB -0.221 63.087 63.200 0.180 0.000 0.803 22 S HN 0.417 nan 8.310 nan 0.000 0.480 23 L N 0.131 121.280 121.223 -0.123 0.000 2.395 23 L HA 0.212 4.552 4.340 -0.000 0.000 0.218 23 L C 1.824 178.643 176.870 -0.085 0.000 1.130 23 L CA 0.666 55.374 54.840 -0.219 0.000 0.826 23 L CB -0.406 41.400 42.059 -0.422 0.000 0.941 23 L HN 0.607 nan 8.230 nan 0.000 0.451 24 G N -0.269 108.497 108.800 -0.058 0.000 2.138 24 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.193 24 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.193 24 G C 0.126 175.000 174.900 -0.043 0.000 0.998 24 G CA -0.166 44.919 45.100 -0.025 0.000 0.668 24 G HN 0.038 nan 8.290 nan 0.000 0.516 25 V N 0.864 120.733 119.914 -0.075 0.000 2.811 25 V HA 0.563 4.683 4.120 -0.000 0.000 0.302 25 V C 1.531 177.597 176.094 -0.048 0.000 1.063 25 V CA 0.639 62.894 62.300 -0.075 0.000 1.088 25 V CB 1.429 33.185 31.823 -0.111 0.000 0.982 25 V HN 0.722 nan 8.190 nan 0.000 0.485 26 G N 2.510 111.276 108.800 -0.057 0.000 2.507 26 G HA2 0.314 4.274 3.960 -0.000 0.000 0.271 26 G HA3 0.314 4.274 3.960 -0.000 0.000 0.271 26 G C 0.489 175.339 174.900 -0.084 0.000 1.189 26 G CA -0.094 44.972 45.100 -0.056 0.000 0.859 26 G HN 0.820 nan 8.290 nan 0.000 0.542 27 F N 1.056 120.987 119.950 -0.031 0.000 2.154 27 F HA -0.117 4.410 4.527 -0.000 0.000 0.301 27 F C 2.339 178.115 175.800 -0.040 0.000 1.087 27 F CA 1.602 59.580 58.000 -0.036 0.000 1.274 27 F CB -0.603 38.381 39.000 -0.027 0.000 1.009 27 F HN 0.378 nan 8.300 nan 0.000 0.485 28 A N 0.212 122.446 122.820 -0.977 0.000 1.930 28 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 28 A C 2.189 179.597 177.584 -0.293 0.000 1.175 28 A CA 2.039 53.688 52.037 -0.646 0.000 0.627 28 A CB -1.439 17.111 19.000 -0.749 0.000 0.815 28 A HN 0.513 nan 8.150 nan 0.000 0.443 29 T N -0.686 113.732 114.554 -0.227 0.000 2.857 29 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 29 T C 2.063 176.690 174.700 -0.122 0.000 1.048 29 T CA 1.162 63.194 62.100 -0.114 0.000 1.139 29 T CB -0.194 68.670 68.868 -0.006 0.000 0.874 29 T HN 0.464 nan 8.240 nan 0.000 0.455 30 R N 0.920 121.356 120.500 -0.106 0.000 2.091 30 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 30 R C 2.696 178.952 176.300 -0.073 0.000 1.136 30 R CA 1.346 57.389 56.100 -0.095 0.000 0.959 30 R CB -0.250 30.017 30.300 -0.055 0.000 0.856 30 R HN 0.535 nan 8.270 nan 0.000 0.437 31 Q N -0.045 119.721 119.800 -0.057 0.000 2.014 31 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 31 Q C 2.261 178.200 176.000 -0.102 0.000 0.993 31 Q CA 1.958 57.734 55.803 -0.045 0.000 0.850 31 Q CB -0.226 28.495 28.738 -0.028 0.000 0.916 31 Q HN 0.175 nan 8.270 nan 0.000 0.417 32 V N 0.846 120.634 119.914 -0.211 0.000 2.287 32 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 32 V C 2.165 178.086 176.094 -0.289 0.000 1.053 32 V CA 1.913 63.990 62.300 -0.371 0.000 1.027 32 V CB -0.918 30.488 31.823 -0.696 0.000 0.646 32 V HN 0.446 nan 8.190 nan 0.000 0.447 33 A N 0.254 122.971 122.820 -0.171 0.000 2.172 33 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 33 A C 2.332 180.020 177.584 0.173 0.000 1.154 33 A CA 1.655 53.742 52.037 0.083 0.000 0.701 33 A CB -0.467 18.640 19.000 0.177 0.000 0.789 33 A HN 0.701 nan 8.150 nan 0.000 0.465 34 S N -2.265 113.483 115.700 0.081 0.000 2.501 34 S HA 0.108 4.578 4.470 -0.000 0.000 0.220 34 S C 1.446 176.095 174.600 0.082 0.000 0.997 34 S CA 0.655 58.929 58.200 0.124 0.000 0.919 34 S CB -0.069 63.175 63.200 0.073 0.000 0.778 34 S HN 0.264 nan 8.310 nan 0.000 0.523 35 M N 2.010 121.633 119.600 0.039 0.000 2.465 35 M HA 0.360 4.840 4.480 -0.000 0.000 0.249 35 M C 0.196 176.517 176.300 0.036 0.000 1.130 35 M CA -0.077 55.237 55.300 0.024 0.000 1.067 35 M CB -0.473 32.124 32.600 -0.005 0.000 1.394 35 M HN 0.101 nan 8.290 nan 0.000 0.483 36 T N 2.458 117.048 114.554 0.061 0.000 2.869 36 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 36 T C 0.114 174.863 174.700 0.082 0.000 0.987 36 T CA -0.180 61.972 62.100 0.088 0.000 1.109 36 T CB 0.544 69.497 68.868 0.142 0.000 0.932 36 T HN 0.163 nan 8.240 nan 0.000 0.518 37 K N 4.614 125.057 120.400 0.071 0.000 2.530 37 K HA 0.350 4.670 4.320 -0.000 0.000 0.230 37 K C -2.567 174.089 176.600 0.093 0.000 1.002 37 K CA -1.735 54.580 56.287 0.046 0.000 1.014 37 K CB 1.147 33.660 32.500 0.021 0.000 1.286 37 K HN 0.346 nan 8.250 nan 0.000 0.480 38 P HA 0.092 nan 4.420 nan 0.000 0.274 38 P C -0.491 176.959 177.300 0.249 0.000 1.260 38 P CA -0.356 62.861 63.100 0.194 0.000 0.793 38 P CB 0.581 32.410 31.700 0.216 0.000 1.048 39 T N 0.419 115.108 114.554 0.225 0.000 2.792 39 T HA 0.461 4.811 4.350 -0.000 0.000 0.280 39 T C -0.472 174.291 174.700 0.104 0.000 0.990 39 T CA -0.297 61.919 62.100 0.192 0.000 0.960 39 T CB 0.671 69.624 68.868 0.142 0.000 0.939 39 T HN 0.215 nan 8.240 nan 0.000 0.439 40 T N 3.652 118.253 114.554 0.078 0.000 2.792 40 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 40 T C -0.374 174.351 174.700 0.041 0.000 0.990 40 T CA -0.448 61.628 62.100 -0.040 0.000 0.960 40 T CB 0.525 69.227 68.868 -0.277 0.000 0.939 40 T HN 0.381 nan 8.240 nan 0.000 0.439 41 I N 3.958 124.510 120.570 -0.031 0.000 2.410 41 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 41 I C -0.559 175.568 176.117 0.017 0.000 1.009 41 I CA -0.484 60.819 61.300 0.004 0.000 1.111 41 I CB 1.451 39.398 38.000 -0.087 0.000 1.262 41 I HN 0.509 nan 8.210 nan 0.000 0.443 42 I N 6.270 126.896 120.570 0.093 0.000 2.362 42 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 42 I C -0.159 175.983 176.117 0.042 0.000 0.994 42 I CA -0.346 60.991 61.300 0.062 0.000 1.158 42 I CB 1.147 39.208 38.000 0.102 0.000 1.315 42 I HN 0.580 nan 8.210 nan 0.000 0.451 43 E N 5.545 125.733 120.200 -0.019 0.000 2.378 43 E HA 0.603 4.953 4.350 -0.000 0.000 0.265 43 E C -1.019 175.539 176.600 -0.070 0.000 0.932 43 E CA -1.183 55.197 56.400 -0.033 0.000 0.795 43 E CB 3.121 32.794 29.700 -0.045 0.000 1.296 43 E HN 0.366 nan 8.360 nan 0.000 0.438 44 K N 1.167 121.532 120.400 -0.059 0.000 2.502 44 K HA 0.392 4.712 4.320 -0.000 0.000 0.257 44 K C -1.813 174.747 176.600 -0.068 0.000 0.938 44 K CA -0.579 55.661 56.287 -0.078 0.000 0.819 44 K CB 1.760 34.228 32.500 -0.053 0.000 1.333 44 K HN 0.570 nan 8.250 nan 0.000 0.434 45 N N 2.700 121.351 118.700 -0.082 0.000 2.621 45 N HA 0.270 5.010 4.740 -0.000 0.000 0.271 45 N C -0.140 175.330 175.510 -0.066 0.000 1.181 45 N CA 0.323 53.334 53.050 -0.066 0.000 0.805 45 N CB 1.151 39.596 38.487 -0.069 0.000 1.351 45 N HN 0.948 nan 8.380 nan 0.000 0.539 46 G N 3.130 111.900 108.800 -0.049 0.000 2.536 46 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 46 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 46 G C 0.164 175.033 174.900 -0.052 0.000 1.152 46 G CA 0.628 45.702 45.100 -0.044 0.000 0.970 46 G HN 0.715 nan 8.290 nan 0.000 0.549 47 D N 0.407 120.773 120.400 -0.056 0.000 2.388 47 D HA 0.306 4.946 4.640 -0.000 0.000 0.221 47 D C 0.523 176.761 176.300 -0.105 0.000 1.133 47 D CA -0.124 53.840 54.000 -0.060 0.000 0.831 47 D CB 0.118 40.897 40.800 -0.035 0.000 0.962 47 D HN 0.327 nan 8.370 nan 0.000 0.502 48 I N 1.423 121.910 120.570 -0.139 0.000 2.354 48 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 48 I C 0.156 176.086 176.117 -0.311 0.000 0.989 48 I CA -1.336 59.829 61.300 -0.225 0.000 1.188 48 I CB 1.358 39.246 38.000 -0.186 0.000 1.342 48 I HN -0.040 nan 8.210 nan 0.000 0.457 49 L N 5.541 126.429 121.223 -0.557 0.000 2.322 49 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 49 L C 0.101 176.551 176.870 -0.700 0.000 1.036 49 L CA -0.247 54.223 54.840 -0.615 0.000 0.807 49 L CB 1.748 43.375 42.059 -0.720 0.000 1.226 49 L HN 0.553 nan 8.230 nan 0.000 0.433 50 T N 4.015 118.338 114.554 -0.384 0.000 2.807 50 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 50 T C -0.649 173.969 174.700 -0.137 0.000 0.993 50 T CA -0.372 61.576 62.100 -0.253 0.000 0.970 50 T CB 1.517 70.291 68.868 -0.156 0.000 0.950 50 T HN 0.324 nan 8.240 nan 0.000 0.441 51 L N 3.531 124.724 121.223 -0.050 0.000 2.345 51 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 51 L C -0.544 176.330 176.870 0.006 0.000 0.999 51 L CA -0.642 54.205 54.840 0.011 0.000 0.849 51 L CB 0.887 43.008 42.059 0.103 0.000 1.220 51 L HN 0.451 nan 8.230 nan 0.000 0.422 52 K N 2.347 122.724 120.400 -0.037 0.000 2.164 52 K HA 0.576 4.896 4.320 -0.000 0.000 0.258 52 K C -0.836 175.715 176.600 -0.082 0.000 0.951 52 K CA -0.497 55.753 56.287 -0.062 0.000 0.844 52 K CB 2.054 34.444 32.500 -0.182 0.000 1.099 52 K HN 0.315 nan 8.250 nan 0.000 0.435 53 T N 2.769 117.336 114.554 0.022 0.000 2.930 53 T HA 0.257 4.607 4.350 -0.000 0.000 0.313 53 T C -1.416 173.430 174.700 0.244 0.000 1.019 53 T CA -0.769 61.376 62.100 0.076 0.000 1.004 53 T CB 0.216 69.134 68.868 0.083 0.000 0.987 53 T HN 0.388 nan 8.240 nan 0.000 0.456 54 H N 1.593 120.704 119.070 0.068 0.000 2.469 54 H HA 0.810 5.366 4.556 0.000 0.000 0.342 54 H C 0.093 175.472 175.328 0.085 0.000 1.115 54 H CA -0.871 55.216 56.048 0.064 0.000 1.204 54 H CB 1.718 31.515 29.762 0.058 0.000 1.492 54 H HN 0.680 nan 8.280 nan 0.000 0.499 55 S N -0.082 115.725 115.700 0.177 0.000 2.643 55 S HA 0.188 4.658 4.470 -0.000 0.000 0.270 55 S C 0.599 175.271 174.600 0.119 0.000 1.166 55 S CA -0.211 58.083 58.200 0.157 0.000 0.815 55 S CB 0.905 64.218 63.200 0.188 0.000 1.139 55 S HN 0.514 nan 8.310 nan 0.000 0.472 56 T N -1.023 113.615 114.554 0.141 0.000 3.160 56 T HA 0.188 4.538 4.350 -0.000 0.000 0.257 56 T C 0.781 175.610 174.700 0.215 0.000 1.147 56 T CA 0.511 62.690 62.100 0.131 0.000 1.064 56 T CB -0.592 68.343 68.868 0.111 0.000 0.949 56 T HN 0.565 nan 8.240 nan 0.000 0.526 57 F N 1.037 121.008 119.950 0.035 0.000 2.522 57 F HA 0.525 5.052 4.527 -0.000 0.000 0.275 57 F C 0.039 175.854 175.800 0.026 0.000 0.890 57 F CA -0.100 57.918 58.000 0.030 0.000 1.157 57 F CB 0.529 39.555 39.000 0.043 0.000 1.117 57 F HN -0.192 nan 8.300 nan 0.000 0.787 58 K N 1.282 121.539 120.400 -0.238 0.000 2.435 58 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 58 K C -1.473 175.078 176.600 -0.082 0.000 0.954 58 K CA -0.664 55.439 56.287 -0.307 0.000 0.820 58 K CB 1.883 34.161 32.500 -0.371 0.000 1.292 58 K HN 0.220 nan 8.250 nan 0.000 0.436 59 N N 0.767 119.422 118.700 -0.075 0.000 2.258 59 N HA 0.422 5.162 4.740 -0.000 0.000 0.299 59 N C -0.962 174.562 175.510 0.024 0.000 1.047 59 N CA -0.482 52.571 53.050 0.005 0.000 0.814 59 N CB 2.468 40.925 38.487 -0.050 0.000 1.413 59 N HN 0.612 nan 8.380 nan 0.000 0.478 60 T N -1.695 112.910 114.554 0.085 0.000 2.896 60 T HA 0.581 4.931 4.350 -0.000 0.000 0.297 60 T C -0.945 173.812 174.700 0.094 0.000 1.108 60 T CA -0.800 61.342 62.100 0.070 0.000 1.004 60 T CB 2.802 71.706 68.868 0.060 0.000 1.159 60 T HN 0.612 nan 8.240 nan 0.000 0.499 61 E N 1.476 121.720 120.200 0.074 0.000 2.347 61 E HA 0.586 4.936 4.350 -0.000 0.000 0.285 61 E C -1.412 175.224 176.600 0.059 0.000 0.925 61 E CA -1.046 55.392 56.400 0.065 0.000 0.779 61 E CB 1.672 31.410 29.700 0.062 0.000 1.233 61 E HN 0.928 nan 8.360 nan 0.000 0.414 62 I N -0.250 120.355 120.570 0.059 0.000 2.865 62 I HA 0.740 4.910 4.170 -0.000 0.000 0.302 62 I C -1.028 175.084 176.117 -0.008 0.000 1.140 62 I CA -0.829 60.507 61.300 0.059 0.000 1.021 62 I CB 2.523 40.606 38.000 0.138 0.000 1.233 62 I HN 0.317 nan 8.210 nan 0.000 0.427 63 S N 3.647 119.294 115.700 -0.088 0.000 2.538 63 S HA 0.893 5.363 4.470 -0.000 0.000 0.288 63 S C -0.953 173.454 174.600 -0.322 0.000 1.108 63 S CA -0.512 57.537 58.200 -0.251 0.000 0.971 63 S CB 1.608 64.696 63.200 -0.186 0.000 1.041 63 S HN 0.662 nan 8.310 nan 0.000 0.483 64 F N -0.114 119.599 119.950 -0.394 0.000 2.831 64 F HA 0.703 5.230 4.527 -0.000 0.000 0.318 64 F C -1.509 174.145 175.800 -0.244 0.000 1.174 64 F CA -1.356 56.363 58.000 -0.467 0.000 0.918 64 F CB 0.965 39.424 39.000 -0.901 0.000 1.364 64 F HN 0.222 nan 8.300 nan 0.000 0.475 65 K N 1.499 121.938 120.400 0.065 0.000 2.292 65 K HA 0.537 4.857 4.320 -0.000 0.000 0.257 65 K C -1.488 175.246 176.600 0.224 0.000 0.940 65 K CA -1.006 55.322 56.287 0.069 0.000 0.811 65 K CB 2.300 34.821 32.500 0.035 0.000 1.120 65 K HN 0.430 nan 8.250 nan 0.000 0.428 66 L N 1.826 123.165 121.223 0.193 0.000 2.559 66 L HA 0.012 4.352 4.340 -0.000 0.000 0.282 66 L C 1.484 178.422 176.870 0.114 0.000 1.232 66 L CA 1.727 56.670 54.840 0.172 0.000 0.885 66 L CB -0.233 41.893 42.059 0.111 0.000 1.131 66 L HN 1.052 nan 8.230 nan 0.000 0.498 67 G N 2.555 111.412 108.800 0.096 0.000 2.184 67 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.264 67 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.264 67 G C 0.076 175.025 174.900 0.081 0.000 0.975 67 G CA 0.137 45.279 45.100 0.071 0.000 0.642 67 G HN 0.523 nan 8.290 nan 0.000 0.536 68 V N 0.929 120.916 119.914 0.121 0.000 2.417 68 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 68 V C 0.564 176.777 176.094 0.199 0.000 1.024 68 V CA -0.883 61.496 62.300 0.133 0.000 0.861 68 V CB 1.801 33.700 31.823 0.128 0.000 0.985 68 V HN 0.397 nan 8.190 nan 0.000 0.436 69 E N 3.978 124.255 120.200 0.128 0.000 2.384 69 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 69 E C -1.133 175.569 176.600 0.170 0.000 1.012 69 E CA -0.134 56.311 56.400 0.076 0.000 0.901 69 E CB 0.643 30.347 29.700 0.006 0.000 0.967 69 E HN 0.563 nan 8.360 nan 0.000 0.435 70 F N 1.042 120.998 119.950 0.010 0.000 2.613 70 F HA 0.471 4.998 4.527 -0.000 0.000 0.314 70 F C -0.820 174.993 175.800 0.021 0.000 1.075 70 F CA -1.390 56.623 58.000 0.022 0.000 0.945 70 F CB 0.956 39.978 39.000 0.038 0.000 1.310 70 F HN 0.106 nan 8.300 nan 0.000 0.467 71 D N 1.662 122.163 120.400 0.167 0.000 2.256 71 D HA 0.276 4.916 4.640 -0.000 0.000 0.250 71 D C -0.904 175.491 176.300 0.159 0.000 1.093 71 D CA 0.125 54.166 54.000 0.067 0.000 0.882 71 D CB 1.895 42.733 40.800 0.063 0.000 1.185 71 D HN 0.791 nan 8.370 nan 0.000 0.437 72 E N 0.161 120.390 120.200 0.049 0.000 2.340 72 E HA 0.409 4.759 4.350 -0.000 0.000 0.273 72 E C -1.366 175.239 176.600 0.008 0.000 0.891 72 E CA -0.783 55.675 56.400 0.096 0.000 0.757 72 E CB 1.688 31.457 29.700 0.114 0.000 1.231 72 E HN 0.358 nan 8.360 nan 0.000 0.439 73 T N 0.530 115.092 114.554 0.013 0.000 2.815 73 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 73 T C 0.274 174.949 174.700 -0.041 0.000 1.000 73 T CA -0.582 61.496 62.100 -0.037 0.000 0.958 73 T CB 1.034 69.886 68.868 -0.027 0.000 0.944 73 T HN 0.475 nan 8.240 nan 0.000 0.442 74 T N 1.151 115.648 114.554 -0.094 0.000 2.754 74 T HA 0.532 4.882 4.350 -0.000 0.000 0.286 74 T C 1.897 176.557 174.700 -0.067 0.000 0.997 74 T CA -0.242 61.808 62.100 -0.084 0.000 0.982 74 T CB 0.358 69.130 68.868 -0.160 0.000 1.027 74 T HN 0.848 nan 8.240 nan 0.000 0.529 75 A N 0.770 123.566 122.820 -0.040 0.000 2.019 75 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 75 A C 1.841 179.394 177.584 -0.053 0.000 1.164 75 A CA 1.496 53.513 52.037 -0.034 0.000 0.644 75 A CB -0.820 18.188 19.000 0.013 0.000 0.805 75 A HN 0.962 nan 8.150 nan 0.000 0.449 76 D N -1.454 118.905 120.400 -0.069 0.000 2.342 76 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 76 D C -0.670 175.566 176.300 -0.107 0.000 1.101 76 D CA 0.438 54.388 54.000 -0.083 0.000 0.837 76 D CB -0.382 40.357 40.800 -0.102 0.000 0.938 76 D HN 0.311 nan 8.370 nan 0.000 0.508 77 D N 0.235 120.570 120.400 -0.107 0.000 2.835 77 D HA -0.155 4.485 4.640 -0.000 0.000 0.230 77 D C -0.184 176.031 176.300 -0.143 0.000 1.130 77 D CA 0.493 54.430 54.000 -0.106 0.000 0.738 77 D CB -1.292 39.462 40.800 -0.077 0.000 1.090 77 D HN 0.408 nan 8.370 nan 0.000 0.433 78 R N 0.726 121.096 120.500 -0.218 0.000 2.532 78 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 78 R C 0.822 176.979 176.300 -0.237 0.000 1.032 78 R CA -0.602 55.312 56.100 -0.310 0.000 1.089 78 R CB 0.927 30.855 30.300 -0.621 0.000 1.098 78 R HN -0.090 nan 8.270 nan 0.000 0.526 79 K N 1.795 122.076 120.400 -0.198 0.000 2.464 79 K HA 0.303 4.623 4.320 -0.000 0.000 0.252 79 K C -0.740 175.800 176.600 -0.100 0.000 1.000 79 K CA -0.597 55.624 56.287 -0.111 0.000 0.951 79 K CB 0.800 33.271 32.500 -0.048 0.000 1.183 79 K HN 0.423 nan 8.250 nan 0.000 0.445 80 V N -0.795 119.049 119.914 -0.116 0.000 3.113 80 V HA 0.624 4.744 4.120 -0.000 0.000 0.316 80 V C -0.661 175.392 176.094 -0.068 0.000 1.125 80 V CA -1.082 61.180 62.300 -0.063 0.000 1.026 80 V CB 1.857 33.599 31.823 -0.134 0.000 1.080 80 V HN 0.470 nan 8.190 nan 0.000 0.444 81 K N 2.151 122.526 120.400 -0.041 0.000 2.253 81 K HA 0.612 4.932 4.320 -0.000 0.000 0.277 81 K C -0.533 175.943 176.600 -0.206 0.000 1.053 81 K CA 0.033 56.255 56.287 -0.109 0.000 0.892 81 K CB 1.341 33.816 32.500 -0.043 0.000 1.102 81 K HN 0.848 nan 8.250 nan 0.000 0.469 82 S N 2.484 117.893 115.700 -0.486 0.000 2.607 82 S HA 0.669 5.139 4.470 -0.000 0.000 0.303 82 S C -0.447 173.763 174.600 -0.650 0.000 1.086 82 S CA -0.852 56.975 58.200 -0.621 0.000 0.995 82 S CB 1.679 64.358 63.200 -0.869 0.000 1.084 82 S HN 0.638 nan 8.310 nan 0.000 0.507 83 I N 1.457 121.850 120.570 -0.294 0.000 2.680 83 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 83 I C -1.859 174.219 176.117 -0.065 0.000 1.244 83 I CA -0.628 60.613 61.300 -0.098 0.000 1.042 83 I CB 1.336 39.318 38.000 -0.030 0.000 1.277 83 I HN 0.406 nan 8.210 nan 0.000 0.423 84 V N 5.900 125.753 119.914 -0.101 0.000 2.513 84 V HA 0.688 4.808 4.120 -0.000 0.000 0.299 84 V C -0.013 176.054 176.094 -0.045 0.000 1.035 84 V CA -0.337 61.851 62.300 -0.186 0.000 0.889 84 V CB 1.654 33.163 31.823 -0.524 0.000 0.988 84 V HN 0.810 nan 8.190 nan 0.000 0.440 85 T N 3.978 118.517 114.554 -0.026 0.000 2.883 85 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 85 T C -1.378 173.326 174.700 0.007 0.000 1.117 85 T CA -0.460 61.646 62.100 0.009 0.000 1.006 85 T CB 1.523 70.401 68.868 0.016 0.000 1.191 85 T HN 0.463 nan 8.240 nan 0.000 0.508 86 L N 3.013 124.252 121.223 0.026 0.000 2.280 86 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 86 L C -0.925 175.968 176.870 0.039 0.000 1.023 86 L CA -0.455 54.408 54.840 0.038 0.000 0.819 86 L CB 1.147 43.242 42.059 0.060 0.000 1.212 86 L HN 0.541 nan 8.230 nan 0.000 0.420 87 D N 3.174 123.597 120.400 0.039 0.000 2.542 87 D HA 0.365 5.005 4.640 -0.000 0.000 0.252 87 D C 0.615 176.941 176.300 0.043 0.000 1.222 87 D CA -0.041 53.980 54.000 0.035 0.000 0.895 87 D CB 1.704 42.520 40.800 0.026 0.000 1.207 87 D HN 0.647 nan 8.370 nan 0.000 0.558 88 G N 2.772 111.597 108.800 0.042 0.000 2.366 88 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.299 88 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.299 88 G C 1.124 176.058 174.900 0.057 0.000 1.020 88 G CA 0.844 45.969 45.100 0.042 0.000 1.026 88 G HN 1.581 nan 8.290 nan 0.000 0.512 89 G N -1.649 107.195 108.800 0.075 0.000 2.205 89 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 89 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 89 G C 0.414 175.420 174.900 0.177 0.000 0.980 89 G CA 1.273 46.438 45.100 0.108 0.000 0.632 89 G HN 1.144 nan 8.290 nan 0.000 0.533 90 K N -0.649 119.829 120.400 0.130 0.000 2.166 90 K HA 0.740 5.061 4.320 -0.000 0.000 0.245 90 K C -0.616 176.007 176.600 0.038 0.000 0.967 90 K CA -1.086 55.279 56.287 0.130 0.000 0.863 90 K CB 2.221 34.769 32.500 0.079 0.000 1.107 90 K HN 0.071 nan 8.250 nan 0.000 0.436 91 L N 2.582 123.749 121.223 -0.094 0.000 2.288 91 L HA 0.206 4.546 4.340 -0.000 0.000 0.283 91 L C -1.249 175.544 176.870 -0.128 0.000 1.072 91 L CA -0.470 54.241 54.840 -0.215 0.000 0.862 91 L CB 0.914 42.612 42.059 -0.601 0.000 1.245 91 L HN 0.319 nan 8.230 nan 0.000 0.432 92 V N 4.507 124.388 119.914 -0.056 0.000 2.385 92 V HA 0.212 4.332 4.120 -0.000 0.000 0.269 92 V C -0.347 175.756 176.094 0.016 0.000 1.043 92 V CA -0.552 61.740 62.300 -0.012 0.000 0.906 92 V CB 0.723 32.548 31.823 0.003 0.000 0.995 92 V HN 0.554 nan 8.190 nan 0.000 0.467 93 H N 5.769 124.787 119.070 -0.087 0.000 2.595 93 H HA 0.527 5.083 4.556 -0.000 0.000 0.313 93 H C -1.035 174.257 175.328 -0.059 0.000 1.023 93 H CA -1.058 54.931 56.048 -0.099 0.000 1.218 93 H CB 1.448 31.140 29.762 -0.117 0.000 1.403 93 H HN 0.495 nan 8.280 nan 0.000 0.477 94 L N 5.136 126.457 121.223 0.164 0.000 2.296 94 L HA 0.402 4.742 4.340 -0.000 0.000 0.286 94 L C -0.778 176.118 176.870 0.043 0.000 1.023 94 L CA -0.169 54.709 54.840 0.064 0.000 0.812 94 L CB 1.331 43.414 42.059 0.040 0.000 1.223 94 L HN 0.669 nan 8.230 nan 0.000 0.421 95 Q N 4.546 124.358 119.800 0.021 0.000 2.333 95 Q HA 0.541 4.881 4.340 -0.000 0.000 0.267 95 Q C -1.139 174.984 176.000 0.206 0.000 1.012 95 Q CA -0.762 55.062 55.803 0.036 0.000 0.824 95 Q CB 2.456 31.157 28.738 -0.061 0.000 1.290 95 Q HN 0.507 nan 8.270 nan 0.000 0.449 96 K N 2.087 122.610 120.400 0.205 0.000 2.324 96 K HA 0.672 4.992 4.320 -0.000 0.000 0.253 96 K C -1.625 175.211 176.600 0.393 0.000 0.932 96 K CA -0.637 55.794 56.287 0.241 0.000 0.799 96 K CB 1.664 34.211 32.500 0.078 0.000 1.154 96 K HN 0.641 nan 8.250 nan 0.000 0.425 97 W N 1.704 122.984 121.300 -0.034 0.000 3.953 97 W HA 0.291 4.951 4.660 -0.000 0.000 0.286 97 W C -1.384 175.124 176.519 -0.018 0.000 1.256 97 W CA -0.739 56.586 57.345 -0.032 0.000 1.244 97 W CB 0.629 30.063 29.460 -0.044 0.000 1.262 97 W HN 0.576 nan 8.180 nan 0.000 0.522 98 D N 2.929 123.284 120.400 -0.074 0.000 2.751 98 D HA -0.164 4.476 4.640 -0.000 0.000 0.233 98 D C 1.416 177.568 176.300 -0.248 0.000 1.149 98 D CA 2.785 56.690 54.000 -0.157 0.000 0.682 98 D CB -1.210 39.506 40.800 -0.140 0.000 1.068 98 D HN 1.806 nan 8.370 nan 0.000 0.429 99 G N -0.072 108.606 108.800 -0.204 0.000 2.155 99 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 99 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 99 G C 0.208 174.947 174.900 -0.269 0.000 0.983 99 G CA 1.192 46.181 45.100 -0.186 0.000 0.676 99 G HN 0.757 nan 8.290 nan 0.000 0.528 100 Q N -0.348 119.166 119.800 -0.476 0.000 2.445 100 Q HA 0.785 5.125 4.340 -0.000 0.000 0.281 100 Q C -0.398 175.292 176.000 -0.516 0.000 1.101 100 Q CA -0.652 54.832 55.803 -0.532 0.000 0.833 100 Q CB 1.632 30.028 28.738 -0.571 0.000 1.416 100 Q HN 0.610 nan 8.270 nan 0.000 0.451 101 E N 0.059 120.103 120.200 -0.260 0.000 2.408 101 E HA 0.634 4.984 4.350 -0.000 0.000 0.275 101 E C -1.460 175.293 176.600 0.254 0.000 0.935 101 E CA -0.896 55.513 56.400 0.014 0.000 0.775 101 E CB 2.583 32.300 29.700 0.028 0.000 1.277 101 E HN 0.552 nan 8.360 nan 0.000 0.455 102 T N 0.448 115.206 114.554 0.340 0.000 2.933 102 T HA 0.438 4.788 4.350 -0.000 0.000 0.305 102 T C -1.360 173.444 174.700 0.174 0.000 1.092 102 T CA -0.290 62.011 62.100 0.335 0.000 1.008 102 T CB 1.983 71.076 68.868 0.375 0.000 1.102 102 T HN 0.494 nan 8.240 nan 0.000 0.469 103 T N 4.044 118.683 114.554 0.142 0.000 2.885 103 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 103 T C -1.128 173.581 174.700 0.015 0.000 1.019 103 T CA -0.507 61.627 62.100 0.057 0.000 1.010 103 T CB 0.943 69.842 68.868 0.051 0.000 1.022 103 T HN 0.382 nan 8.240 nan 0.000 0.466 104 L N 2.947 124.148 121.223 -0.035 0.000 2.377 104 L HA 0.620 4.960 4.340 -0.000 0.000 0.270 104 L C -0.405 176.447 176.870 -0.029 0.000 0.991 104 L CA -0.771 54.033 54.840 -0.059 0.000 0.851 104 L CB 1.624 43.618 42.059 -0.108 0.000 1.218 104 L HN 0.409 nan 8.230 nan 0.000 0.420 105 V N 4.239 124.129 119.914 -0.039 0.000 2.417 105 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 105 V C -0.353 175.710 176.094 -0.052 0.000 1.024 105 V CA -0.347 61.932 62.300 -0.036 0.000 0.861 105 V CB 1.587 33.402 31.823 -0.013 0.000 0.985 105 V HN 0.765 nan 8.190 nan 0.000 0.436 106 R N 5.262 125.710 120.500 -0.087 0.000 2.338 106 R HA 0.561 4.901 4.340 -0.000 0.000 0.317 106 R C -0.704 175.638 176.300 0.070 0.000 0.968 106 R CA -0.458 55.592 56.100 -0.085 0.000 0.849 106 R CB 1.631 31.779 30.300 -0.254 0.000 1.128 106 R HN 0.931 nan 8.270 nan 0.000 0.448 107 E N 2.967 123.252 120.200 0.141 0.000 2.266 107 E HA 0.313 4.663 4.350 -0.000 0.000 0.268 107 E C -1.067 175.599 176.600 0.111 0.000 0.879 107 E CA -1.072 55.436 56.400 0.180 0.000 0.762 107 E CB 1.622 31.381 29.700 0.100 0.000 1.199 107 E HN 0.052 nan 8.360 nan 0.000 0.422 108 L N 3.499 124.737 121.223 0.024 0.000 2.257 108 L HA 0.416 4.756 4.340 -0.000 0.000 0.290 108 L C -0.596 176.263 176.870 -0.019 0.000 1.044 108 L CA -0.563 54.232 54.840 -0.074 0.000 0.810 108 L CB 0.609 42.526 42.059 -0.238 0.000 1.193 108 L HN 0.677 nan 8.230 nan 0.000 0.425 109 I N 1.869 122.445 120.570 0.011 0.000 2.497 109 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 109 I C -0.567 175.567 176.117 0.030 0.000 1.060 109 I CA -0.813 60.498 61.300 0.018 0.000 1.071 109 I CB 1.530 39.543 38.000 0.021 0.000 1.216 109 I HN 0.690 nan 8.210 nan 0.000 0.442 110 D N 4.730 125.144 120.400 0.023 0.000 2.980 110 D HA -0.052 4.588 4.640 -0.000 0.000 0.218 110 D C 1.057 177.385 176.300 0.046 0.000 1.225 110 D CA 1.531 55.547 54.000 0.027 0.000 0.804 110 D CB -1.262 39.550 40.800 0.021 0.000 0.906 110 D HN 1.993 nan 8.370 nan 0.000 0.396 111 G N 0.882 109.716 108.800 0.057 0.000 2.205 111 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.261 111 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.261 111 G C 0.284 175.287 174.900 0.172 0.000 0.980 111 G CA 0.686 45.838 45.100 0.087 0.000 0.632 111 G HN 0.834 nan 8.290 nan 0.000 0.533 112 K N -0.669 119.821 120.400 0.151 0.000 2.267 112 K HA 0.758 5.078 4.320 -0.000 0.000 0.246 112 K C -0.760 175.903 176.600 0.106 0.000 0.954 112 K CA -1.120 55.286 56.287 0.198 0.000 0.824 112 K CB 2.332 34.919 32.500 0.144 0.000 1.167 112 K HN 0.050 nan 8.250 nan 0.000 0.431 113 L N 3.108 124.364 121.223 0.054 0.000 2.265 113 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 113 L C -1.152 175.720 176.870 0.004 0.000 1.058 113 L CA 0.002 54.750 54.840 -0.153 0.000 0.809 113 L CB 0.408 42.050 42.059 -0.694 0.000 1.179 113 L HN 0.519 nan 8.230 nan 0.000 0.429 114 I N 5.904 126.480 120.570 0.009 0.000 2.382 114 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 114 I C -1.020 175.102 176.117 0.009 0.000 1.002 114 I CA -0.770 60.546 61.300 0.027 0.000 1.135 114 I CB 1.795 39.810 38.000 0.024 0.000 1.288 114 I HN 0.386 nan 8.210 nan 0.000 0.448 115 L N 7.259 128.490 121.223 0.013 0.000 2.296 115 L HA 0.563 4.903 4.340 -0.000 0.000 0.286 115 L C -0.021 176.816 176.870 -0.054 0.000 1.023 115 L CA 0.143 54.968 54.840 -0.025 0.000 0.812 115 L CB 1.638 43.696 42.059 -0.002 0.000 1.223 115 L HN 0.630 nan 8.230 nan 0.000 0.421 116 T N 5.174 119.690 114.554 -0.065 0.000 2.809 116 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 116 T C -0.964 173.667 174.700 -0.115 0.000 0.992 116 T CA -0.757 61.295 62.100 -0.080 0.000 0.957 116 T CB 0.665 69.508 68.868 -0.042 0.000 0.942 116 T HN 0.328 nan 8.240 nan 0.000 0.439 117 L N 4.178 125.274 121.223 -0.213 0.000 2.282 117 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 117 L C 0.652 177.424 176.870 -0.163 0.000 1.033 117 L CA -0.323 54.311 54.840 -0.343 0.000 0.807 117 L CB 0.853 42.281 42.059 -1.052 0.000 1.209 117 L HN 0.920 nan 8.230 nan 0.000 0.423 118 T N 2.388 116.977 114.554 0.058 0.000 2.809 118 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 118 T C -1.251 173.670 174.700 0.367 0.000 0.992 118 T CA -0.379 61.832 62.100 0.185 0.000 0.957 118 T CB 0.285 69.212 68.868 0.098 0.000 0.942 118 T HN 0.678 nan 8.240 nan 0.000 0.439 119 H N 2.945 122.188 119.070 0.288 0.000 3.108 119 H HA 0.568 5.124 4.556 -0.000 0.000 0.329 119 H C 0.738 176.134 175.328 0.113 0.000 0.978 119 H CA 0.899 57.069 56.048 0.203 0.000 1.413 119 H CB 0.827 30.686 29.762 0.162 0.000 1.670 119 H HN 1.089 nan 8.280 nan 0.000 0.512 120 G N 3.109 111.746 108.800 -0.271 0.000 2.601 120 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.306 120 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.306 120 G C 1.297 176.149 174.900 -0.079 0.000 1.172 120 G CA 1.478 46.427 45.100 -0.252 0.000 0.966 120 G HN 1.184 nan 8.290 nan 0.000 0.542 121 T N -0.513 114.014 114.554 -0.044 0.000 3.022 121 T HA 0.658 5.008 4.350 -0.000 0.000 0.250 121 T C 1.120 175.848 174.700 0.047 0.000 1.060 121 T CA 1.353 63.454 62.100 0.001 0.000 1.013 121 T CB 0.015 68.882 68.868 -0.001 0.000 0.982 121 T HN 1.960 nan 8.240 nan 0.000 0.508 122 A N 1.190 124.063 122.820 0.088 0.000 2.354 122 A HA 0.666 4.986 4.320 -0.000 0.000 0.269 122 A C -0.451 177.241 177.584 0.180 0.000 1.109 122 A CA -0.469 51.656 52.037 0.148 0.000 0.800 122 A CB 0.684 19.807 19.000 0.206 0.000 1.045 122 A HN 0.426 nan 8.150 nan 0.000 0.489 123 V N 1.888 121.884 119.914 0.136 0.000 2.623 123 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 123 V C -0.404 175.725 176.094 0.059 0.000 1.054 123 V CA -0.657 61.694 62.300 0.085 0.000 0.882 123 V CB 1.238 33.092 31.823 0.052 0.000 1.002 123 V HN 1.178 nan 8.190 nan 0.000 0.424 124 C N 3.949 123.243 119.300 -0.009 0.000 2.493 124 C HA 0.890 5.350 4.460 -0.000 0.000 0.326 124 C C 0.215 175.167 174.990 -0.064 0.000 1.200 124 C CA 0.120 59.129 59.018 -0.016 0.000 1.739 124 C CB 1.403 29.144 27.740 0.001 0.000 2.300 124 C HN 0.946 nan 8.230 nan 0.000 0.500 125 T N 4.715 119.243 114.554 -0.044 0.000 2.824 125 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 125 T C -0.766 173.887 174.700 -0.078 0.000 0.993 125 T CA -0.375 61.693 62.100 -0.054 0.000 0.967 125 T CB 0.949 69.801 68.868 -0.027 0.000 0.960 125 T HN 0.765 nan 8.240 nan 0.000 0.441 126 R N 1.206 121.652 120.500 -0.089 0.000 2.575 126 R HA 0.659 4.999 4.340 -0.000 0.000 0.293 126 R C -0.538 175.709 176.300 -0.087 0.000 0.983 126 R CA -0.763 55.260 56.100 -0.130 0.000 0.887 126 R CB 2.056 32.237 30.300 -0.198 0.000 1.184 126 R HN 0.615 nan 8.270 nan 0.000 0.445 127 T N 1.552 116.018 114.554 -0.146 0.000 2.855 127 T HA 0.544 4.894 4.350 -0.000 0.000 0.281 127 T C -1.198 173.391 174.700 -0.186 0.000 1.007 127 T CA -0.404 61.654 62.100 -0.071 0.000 1.009 127 T CB 0.644 69.505 68.868 -0.012 0.000 0.983 127 T HN 0.373 nan 8.240 nan 0.000 0.455 128 Y N 1.703 122.021 120.300 0.031 0.000 2.468 128 Y HA 0.580 5.130 4.550 -0.000 0.000 0.342 128 Y C 0.413 176.468 175.900 0.258 0.000 1.021 128 Y CA -0.985 57.192 58.100 0.127 0.000 1.079 128 Y CB 1.993 40.525 38.460 0.120 0.000 1.226 128 Y HN 0.703 nan 8.280 nan 0.000 0.460 129 E N 1.941 122.388 120.200 0.412 0.000 2.195 129 E HA 0.268 4.618 4.350 -0.000 0.000 0.271 129 E C -0.950 175.822 176.600 0.288 0.000 0.923 129 E CA -1.080 55.509 56.400 0.315 0.000 0.790 129 E CB 0.948 30.734 29.700 0.144 0.000 1.155 129 E HN 0.233 nan 8.360 nan 0.000 0.402 130 K N 2.919 123.344 120.400 0.041 0.000 2.412 130 K HA 0.022 4.342 4.320 -0.000 0.000 0.284 130 K C -0.334 176.114 176.600 -0.253 0.000 1.046 130 K CA 0.345 56.359 56.287 -0.455 0.000 0.999 130 K CB 0.798 32.968 32.500 -0.550 0.000 0.941 130 K HN 0.643 nan 8.250 nan 0.000 0.474 131 E N 0.000 120.040 120.200 -0.267 0.000 2.725 131 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 131 E CA 0.000 56.317 56.400 -0.139 0.000 0.976 131 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440