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 2hup_1_B DATA FIRST_RESID 15 DATA SEQUENCE YDFLFKLVLV GDASVGKTCV VQRFKTGAFX XXXXXXXXXD FTMKTLEIXX DATA SEQUENCE XRVKLQIWDT AGQERFRTIT QSYYRSANGA ILAYDITKRS SFLSVPHWIE DATA SEQUENCE DVRKYAGSNI VQLLIGNKSD LSELREVSLA EAQSLAEHYD ILCAIETSAK DATA SEQUENCE DSSNVEEAFL RVATELIMRH 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.809 175.900 -0.151 0.000 1.272 15 Y CA 0.000 58.051 58.100 -0.082 0.000 1.940 15 Y CB 0.000 38.416 38.460 -0.074 0.000 1.050 16 D N 1.478 121.881 120.400 0.005 0.000 2.123 16 D HA 0.013 4.661 4.640 0.013 0.000 0.200 16 D C -0.295 175.618 176.300 -0.644 0.000 0.976 16 D CA 1.825 55.636 54.000 -0.315 0.000 0.831 16 D CB 0.352 40.991 40.800 -0.267 0.000 0.974 16 D HN 0.175 nan 8.370 nan 0.000 0.469 17 F N 0.125 120.002 119.950 -0.122 0.000 2.557 17 F HA 0.321 4.856 4.527 0.013 0.000 0.316 17 F C -0.576 174.871 175.800 -0.589 0.000 1.141 17 F CA -1.059 56.672 58.000 -0.447 0.000 0.922 17 F CB 1.891 40.531 39.000 -0.600 0.000 1.194 17 F HN -0.314 nan 8.300 nan 0.000 0.443 18 L N 4.873 125.828 121.223 -0.447 0.000 2.298 18 L HA 0.699 5.047 4.340 0.013 0.000 0.284 18 L C -1.762 174.858 176.870 -0.415 0.000 1.013 18 L CA -0.643 53.968 54.840 -0.381 0.000 0.824 18 L CB 0.309 42.252 42.059 -0.193 0.000 1.221 18 L HN 0.326 nan 8.230 nan 0.000 0.418 19 F N 3.415 123.361 119.950 -0.008 0.000 2.532 19 F HA 0.559 5.094 4.527 0.013 0.000 0.321 19 F C 0.057 175.863 175.800 0.011 0.000 1.089 19 F CA -0.952 57.035 58.000 -0.021 0.000 0.926 19 F CB 1.804 40.795 39.000 -0.014 0.000 1.168 19 F HN 0.276 nan 8.300 nan 0.000 0.459 20 K N 4.289 124.805 120.400 0.193 0.000 2.263 20 K HA 0.671 4.999 4.320 0.013 0.000 0.272 20 K C -1.062 175.599 176.600 0.102 0.000 1.033 20 K CA -0.344 56.019 56.287 0.127 0.000 0.884 20 K CB 1.319 33.798 32.500 -0.034 0.000 1.107 20 K HN 0.492 nan 8.250 nan 0.000 0.460 21 L N 2.288 123.640 121.223 0.215 0.000 2.333 21 L HA 0.663 5.011 4.340 0.013 0.000 0.269 21 L C -0.669 176.388 176.870 0.312 0.000 1.010 21 L CA -1.398 53.561 54.840 0.199 0.000 0.818 21 L CB 1.827 44.022 42.059 0.226 0.000 1.306 21 L HN 0.276 nan 8.230 nan 0.000 0.430 22 V N 2.692 122.755 119.914 0.250 0.000 2.656 22 V HA 0.485 4.613 4.120 0.013 0.000 0.307 22 V C -0.895 175.296 176.094 0.162 0.000 1.051 22 V CA -0.506 61.985 62.300 0.317 0.000 0.893 22 V CB 2.319 34.408 31.823 0.444 0.000 0.999 22 V HN 0.485 nan 8.190 nan 0.000 0.426 23 L N 6.929 128.236 121.223 0.140 0.000 2.275 23 L HA 0.734 5.082 4.340 0.013 0.000 0.288 23 L C -0.274 176.563 176.870 -0.055 0.000 1.046 23 L CA 0.125 54.975 54.840 0.017 0.000 0.805 23 L CB 1.750 43.827 42.059 0.029 0.000 1.193 23 L HN 0.650 nan 8.230 nan 0.000 0.426 24 V N 0.943 120.740 119.914 -0.195 0.000 2.962 24 V HA 1.121 5.249 4.120 0.013 0.000 0.313 24 V C -0.314 175.350 176.094 -0.717 0.000 1.099 24 V CA 0.025 62.033 62.300 -0.487 0.000 0.971 24 V CB 1.547 33.097 31.823 -0.455 0.000 1.028 24 V HN 0.936 nan 8.190 nan 0.000 0.430 25 G N 1.684 109.763 108.800 -1.202 0.000 2.339 25 G HA2 0.367 4.334 3.960 0.013 0.000 0.302 25 G HA3 0.367 4.334 3.960 0.013 0.000 0.302 25 G C -1.778 172.936 174.900 -0.309 0.000 1.425 25 G CA -0.692 43.913 45.100 -0.826 0.000 0.899 25 G HN 0.894 nan 8.290 nan 0.000 0.619 26 D N 0.444 120.970 120.400 0.210 0.000 2.400 26 D HA 0.487 5.135 4.640 0.013 0.000 0.238 26 D C 1.221 177.626 176.300 0.175 0.000 1.157 26 D CA 1.051 55.263 54.000 0.354 0.000 0.889 26 D CB 1.083 42.073 40.800 0.316 0.000 1.199 26 D HN 0.854 nan 8.370 nan 0.000 0.436 27 A N 1.256 124.183 122.820 0.178 0.000 2.587 27 A HA 0.232 4.560 4.320 0.013 0.000 0.235 27 A C 1.199 178.837 177.584 0.090 0.000 1.044 27 A CA 0.953 53.056 52.037 0.112 0.000 0.754 27 A CB -0.037 19.025 19.000 0.103 0.000 0.968 27 A HN 0.681 nan 8.150 nan 0.000 0.509 28 S N -0.328 115.412 115.700 0.066 0.000 3.171 28 S HA -0.209 4.268 4.470 0.013 0.000 0.279 28 S C 0.894 175.530 174.600 0.061 0.000 1.294 28 S CA 1.740 59.977 58.200 0.060 0.000 1.077 28 S CB -2.330 60.907 63.200 0.061 0.000 1.298 28 S HN 2.214 nan 8.310 nan 0.000 0.666 29 V N -1.113 118.835 119.914 0.057 0.000 3.041 29 V HA 0.552 4.680 4.120 0.013 0.000 0.260 29 V C 1.844 177.951 176.094 0.023 0.000 1.105 29 V CA 1.463 63.789 62.300 0.044 0.000 1.125 29 V CB -0.527 31.326 31.823 0.049 0.000 0.730 29 V HN 1.825 nan 8.190 nan 0.000 0.479 30 G N 0.132 108.954 108.800 0.037 0.000 2.143 30 G HA2 -0.202 3.766 3.960 0.013 0.000 0.175 30 G HA3 -0.202 3.766 3.960 0.013 0.000 0.175 30 G C 0.543 175.472 174.900 0.049 0.000 1.004 30 G CA 0.276 45.410 45.100 0.058 0.000 0.671 30 G HN 0.482 nan 8.290 nan 0.000 0.512 31 K N -0.216 120.197 120.400 0.022 0.000 2.026 31 K HA -0.059 4.269 4.320 0.013 0.000 0.208 31 K C 2.552 179.184 176.600 0.054 0.000 1.048 31 K CA 1.861 58.158 56.287 0.016 0.000 0.929 31 K CB -0.293 32.193 32.500 -0.024 0.000 0.713 31 K HN 0.308 nan 8.250 nan 0.000 0.439 32 T N 0.997 115.578 114.554 0.045 0.000 2.708 32 T HA -0.162 4.196 4.350 0.013 0.000 0.266 32 T C 2.176 176.924 174.700 0.080 0.000 1.037 32 T CA 1.259 63.387 62.100 0.046 0.000 1.146 32 T CB -0.420 68.458 68.868 0.015 0.000 0.865 32 T HN 0.303 nan 8.240 nan 0.000 0.435 33 C N 0.962 120.326 119.300 0.107 0.000 2.429 33 C HA -0.013 4.455 4.460 0.013 0.000 0.277 33 C C 2.850 177.965 174.990 0.208 0.000 1.262 33 C CA 0.109 59.235 59.018 0.181 0.000 1.733 33 C CB -1.212 26.717 27.740 0.316 0.000 2.010 33 C HN 0.352 nan 8.230 nan 0.000 0.483 34 V N 0.661 120.679 119.914 0.174 0.000 2.332 34 V HA -0.196 3.932 4.120 0.013 0.000 0.248 34 V C 2.397 178.669 176.094 0.296 0.000 1.055 34 V CA 2.154 64.573 62.300 0.198 0.000 1.038 34 V CB -0.550 31.348 31.823 0.124 0.000 0.651 34 V HN 0.480 nan 8.190 nan 0.000 0.450 35 V N -0.675 119.395 119.914 0.259 0.000 2.358 35 V HA -0.259 3.869 4.120 0.013 0.000 0.246 35 V C 2.622 178.822 176.094 0.178 0.000 1.047 35 V CA 2.181 64.637 62.300 0.260 0.000 1.035 35 V CB -0.670 31.268 31.823 0.192 0.000 0.658 35 V HN 0.630 nan 8.190 nan 0.000 0.452 36 Q N 0.224 120.105 119.800 0.134 0.000 2.079 36 Q HA -0.236 4.112 4.340 0.013 0.000 0.200 36 Q C 2.421 178.486 176.000 0.108 0.000 0.974 36 Q CA 2.015 57.870 55.803 0.086 0.000 0.840 36 Q CB -0.549 28.223 28.738 0.056 0.000 0.898 36 Q HN 0.716 nan 8.270 nan 0.000 0.430 37 R N -0.308 120.296 120.500 0.173 0.000 2.083 37 R HA -0.079 4.269 4.340 0.013 0.000 0.237 37 R C 1.930 178.333 176.300 0.172 0.000 1.137 37 R CA 2.236 58.444 56.100 0.180 0.000 0.951 37 R CB -1.344 29.082 30.300 0.209 0.000 0.851 37 R HN 0.544 nan 8.270 nan 0.000 0.434 38 F N 1.212 121.170 119.950 0.013 0.000 2.102 38 F HA -0.066 4.468 4.527 0.012 0.000 0.298 38 F C 2.006 177.731 175.800 -0.126 0.000 1.105 38 F CA 1.998 59.940 58.000 -0.096 0.000 1.239 38 F CB -0.499 38.297 39.000 -0.340 0.000 0.991 38 F HN 0.057 nan 8.300 nan 0.000 0.474 39 K N 0.049 120.345 120.400 -0.173 0.000 2.025 39 K HA -0.113 4.215 4.320 0.013 0.000 0.207 39 K C 2.025 178.523 176.600 -0.170 0.000 1.049 39 K CA 2.363 58.504 56.287 -0.244 0.000 0.933 39 K CB -0.901 31.543 32.500 -0.094 0.000 0.714 39 K HN 0.407 nan 8.250 nan 0.000 0.438 40 T N -4.567 109.941 114.554 -0.076 0.000 3.014 40 T HA 0.261 4.619 4.350 0.013 0.000 0.250 40 T C 1.335 176.019 174.700 -0.026 0.000 1.060 40 T CA 0.476 62.549 62.100 -0.046 0.000 1.040 40 T CB 0.234 69.093 68.868 -0.015 0.000 0.971 40 T HN 0.359 nan 8.240 nan 0.000 0.497 41 G N 1.143 109.938 108.800 -0.008 0.000 2.159 41 G HA2 0.087 4.055 3.960 0.013 0.000 0.256 41 G HA3 0.087 4.055 3.960 0.013 0.000 0.256 41 G C 0.188 175.120 174.900 0.054 0.000 0.977 41 G CA -0.090 45.022 45.100 0.019 0.000 0.652 41 G HN 1.322 nan 8.290 nan 0.000 0.531 42 A N -1.078 121.785 122.820 0.071 0.000 2.479 42 A HA 0.934 5.262 4.320 0.013 0.000 0.296 42 A C -0.802 176.887 177.584 0.176 0.000 1.121 42 A CA -0.296 51.803 52.037 0.103 0.000 0.743 42 A CB 1.895 20.930 19.000 0.058 0.000 1.323 42 A HN 1.373 nan 8.150 nan 0.000 0.415 55 F N 1.837 121.584 119.950 -0.338 0.000 2.532 55 F HA 0.538 5.073 4.527 0.015 0.000 0.365 55 F C 0.201 175.921 175.800 -0.133 0.000 1.112 55 F CA -0.437 57.343 58.000 -0.366 0.000 1.082 55 F CB 1.953 40.663 39.000 -0.482 0.000 1.319 55 F HN -0.429 nan 8.300 nan 0.000 0.457 56 T N 4.967 119.577 114.554 0.094 0.000 2.925 56 T HA 0.761 5.119 4.350 0.013 0.000 0.285 56 T C -0.158 174.608 174.700 0.110 0.000 1.021 56 T CA -0.649 61.499 62.100 0.080 0.000 1.042 56 T CB 1.258 70.164 68.868 0.064 0.000 1.037 56 T HN 0.526 nan 8.240 nan 0.000 0.481 57 M N 1.591 121.228 119.600 0.062 0.000 2.464 57 M HA 0.838 5.326 4.480 0.013 0.000 0.308 57 M C -1.064 175.231 176.300 -0.007 0.000 1.127 57 M CA -1.180 54.147 55.300 0.045 0.000 0.913 57 M CB 2.218 34.839 32.600 0.035 0.000 1.689 57 M HN 0.326 nan 8.290 nan 0.000 0.445 58 K N 0.959 121.348 120.400 -0.020 0.000 2.501 58 K HA 0.615 4.943 4.320 0.013 0.000 0.252 58 K C -1.649 174.921 176.600 -0.051 0.000 0.934 58 K CA -0.134 56.097 56.287 -0.093 0.000 0.797 58 K CB 2.745 35.109 32.500 -0.226 0.000 1.270 58 K HN 0.832 nan 8.250 nan 0.000 0.431 59 T N 2.802 117.332 114.554 -0.039 0.000 2.824 59 T HA 0.631 4.989 4.350 0.013 0.000 0.280 59 T C -1.071 173.650 174.700 0.034 0.000 0.995 59 T CA -0.652 61.466 62.100 0.030 0.000 1.009 59 T CB 0.734 69.698 68.868 0.161 0.000 0.955 59 T HN 0.320 nan 8.240 nan 0.000 0.452 60 L N 1.017 122.293 121.223 0.089 0.000 2.309 60 L HA 0.792 5.140 4.340 0.013 0.000 0.261 60 L C 0.141 177.086 176.870 0.126 0.000 1.021 60 L CA -1.144 53.756 54.840 0.100 0.000 0.823 60 L CB 1.484 43.633 42.059 0.149 0.000 1.366 60 L HN 0.679 nan 8.230 nan 0.000 0.423 61 E N 0.479 120.744 120.200 0.109 0.000 2.129 61 E HA 0.762 5.120 4.350 0.013 0.000 0.268 61 E C -0.712 175.958 176.600 0.116 0.000 0.900 61 E CA -0.095 56.373 56.400 0.114 0.000 0.755 61 E CB 1.536 31.287 29.700 0.085 0.000 1.117 61 E HN 0.577 nan 8.360 nan 0.000 0.410 67 V N 4.612 124.667 119.914 0.236 0.000 2.444 67 V HA 0.617 4.745 4.120 0.013 0.000 0.294 67 V C -0.078 176.006 176.094 -0.016 0.000 1.022 67 V CA -0.670 61.720 62.300 0.151 0.000 0.850 67 V CB 1.607 33.562 31.823 0.220 0.000 0.992 67 V HN 0.840 nan 8.190 nan 0.000 0.426 68 K N 6.579 126.786 120.400 -0.322 0.000 2.258 68 K HA 0.533 4.861 4.320 0.013 0.000 0.284 68 K C -1.167 175.336 176.600 -0.163 0.000 1.051 68 K CA -0.496 55.503 56.287 -0.481 0.000 0.923 68 K CB 0.778 32.604 32.500 -1.123 0.000 1.046 68 K HN 0.741 nan 8.250 nan 0.000 0.474 69 L N 3.518 124.730 121.223 -0.018 0.000 2.305 69 L HA 0.227 4.575 4.340 0.013 0.000 0.284 69 L C -0.263 176.677 176.870 0.116 0.000 1.013 69 L CA -0.889 54.025 54.840 0.122 0.000 0.819 69 L CB 1.795 43.986 42.059 0.220 0.000 1.227 69 L HN 0.496 nan 8.230 nan 0.000 0.417 70 Q N 4.377 124.271 119.800 0.156 0.000 2.279 70 Q HA 0.564 4.912 4.340 0.013 0.000 0.256 70 Q C -0.328 175.867 176.000 0.326 0.000 0.937 70 Q CA -0.177 55.763 55.803 0.229 0.000 0.933 70 Q CB 2.089 30.977 28.738 0.251 0.000 1.189 70 Q HN 0.475 nan 8.270 nan 0.000 0.417 71 I N 2.040 122.817 120.570 0.345 0.000 2.410 71 I HA 0.406 4.584 4.170 0.013 0.000 0.286 71 I C -0.778 175.588 176.117 0.414 0.000 1.009 71 I CA -0.747 60.773 61.300 0.366 0.000 1.111 71 I CB 1.280 39.453 38.000 0.289 0.000 1.262 71 I HN 0.630 nan 8.210 nan 0.000 0.443 72 W N 4.885 126.225 121.300 0.066 0.000 2.338 72 W HA 0.277 4.945 4.660 0.013 0.000 0.307 72 W C 0.377 176.836 176.519 -0.100 0.000 1.167 72 W CA -0.508 56.764 57.345 -0.121 0.000 1.208 72 W CB 0.665 29.946 29.460 -0.298 0.000 1.228 72 W HN 0.366 nan 8.180 nan 0.000 0.499 73 D N 1.549 121.903 120.400 -0.077 0.000 2.943 73 D HA 0.081 4.729 4.640 0.013 0.000 0.347 73 D C 1.084 177.278 176.300 -0.177 0.000 1.305 73 D CA 0.022 53.979 54.000 -0.072 0.000 0.870 73 D CB 0.065 40.836 40.800 -0.048 0.000 1.081 73 D HN 0.271 nan 8.370 nan 0.000 0.492 74 T N -2.520 111.932 114.554 -0.169 0.000 3.065 74 T HA 0.402 4.760 4.350 0.013 0.000 0.252 74 T C 1.123 175.863 174.700 0.066 0.000 1.099 74 T CA 0.002 62.003 62.100 -0.164 0.000 1.063 74 T CB 0.197 68.870 68.868 -0.325 0.000 0.948 74 T HN 0.235 nan 8.240 nan 0.000 0.506 75 A N 0.759 123.610 122.820 0.051 0.000 2.483 75 A HA 0.542 4.870 4.320 0.013 0.000 0.238 75 A C 1.716 179.357 177.584 0.094 0.000 1.070 75 A CA 0.251 52.340 52.037 0.087 0.000 0.770 75 A CB -0.928 18.047 19.000 -0.042 0.000 1.008 75 A HN 1.407 nan 8.150 nan 0.000 0.497 76 G N 0.266 109.156 108.800 0.150 0.000 2.176 76 G HA2 -0.208 3.760 3.960 0.013 0.000 0.253 76 G HA3 -0.208 3.760 3.960 0.013 0.000 0.253 76 G C 0.061 175.006 174.900 0.075 0.000 0.979 76 G CA 0.544 45.715 45.100 0.118 0.000 0.641 76 G HN 0.952 nan 8.290 nan 0.000 0.530 77 Q N -0.171 119.678 119.800 0.081 0.000 2.394 77 Q HA 0.494 4.842 4.340 0.013 0.000 0.259 77 Q C 0.767 176.764 176.000 -0.006 0.000 1.021 77 Q CA -0.582 55.221 55.803 -0.001 0.000 0.805 77 Q CB 1.739 30.450 28.738 -0.045 0.000 1.226 77 Q HN 0.215 nan 8.270 nan 0.000 0.476 78 E N 3.022 123.208 120.200 -0.024 0.000 2.204 78 E HA -0.220 4.138 4.350 0.013 0.000 0.195 78 E C 1.728 178.298 176.600 -0.050 0.000 0.990 78 E CA 1.540 57.936 56.400 -0.007 0.000 0.821 78 E CB 0.194 29.889 29.700 -0.008 0.000 0.750 78 E HN 0.598 nan 8.360 nan 0.000 0.477 79 R N -0.802 119.596 120.500 -0.170 0.000 2.200 79 R HA -0.121 4.226 4.340 0.013 0.000 0.234 79 R C 0.817 177.003 176.300 -0.189 0.000 1.127 79 R CA 1.358 57.304 56.100 -0.256 0.000 0.989 79 R CB -0.388 29.636 30.300 -0.461 0.000 0.869 79 R HN 0.145 nan 8.270 nan 0.000 0.459 80 F N 0.418 120.370 119.950 0.003 0.000 2.678 80 F HA 0.345 4.880 4.527 0.012 0.000 0.305 80 F C 2.118 177.936 175.800 0.030 0.000 1.090 80 F CA -1.130 56.878 58.000 0.013 0.000 1.272 80 F CB 0.039 39.018 39.000 -0.035 0.000 1.060 80 F HN -0.072 nan 8.300 nan 0.000 0.576 81 R N 1.172 121.784 120.500 0.185 0.000 2.094 81 R HA -0.184 4.164 4.340 0.013 0.000 0.239 81 R C 2.246 178.579 176.300 0.055 0.000 1.137 81 R CA 2.775 58.952 56.100 0.129 0.000 0.943 81 R CB -0.950 29.411 30.300 0.101 0.000 0.850 81 R HN 0.302 nan 8.270 nan 0.000 0.433 82 T N -1.707 112.874 114.554 0.046 0.000 2.896 82 T HA 0.011 4.369 4.350 0.013 0.000 0.263 82 T C 2.084 176.766 174.700 -0.030 0.000 1.050 82 T CA 1.225 63.316 62.100 -0.016 0.000 1.140 82 T CB -0.376 68.503 68.868 0.019 0.000 0.877 82 T HN 0.242 nan 8.240 nan 0.000 0.457 83 I N 1.850 122.469 120.570 0.082 0.000 2.163 83 I HA -0.188 3.990 4.170 0.013 0.000 0.243 83 I C 2.896 179.091 176.117 0.130 0.000 1.085 83 I CA 1.609 62.998 61.300 0.149 0.000 1.347 83 I CB -0.745 37.424 38.000 0.281 0.000 1.044 83 I HN 0.302 nan 8.210 nan 0.000 0.408 84 T N -0.073 114.538 114.554 0.095 0.000 2.746 84 T HA -0.220 4.138 4.350 0.013 0.000 0.267 84 T C 1.849 176.174 174.700 -0.626 0.000 1.039 84 T CA 1.258 63.327 62.100 -0.051 0.000 1.142 84 T CB -0.271 68.588 68.868 -0.017 0.000 0.866 84 T HN 0.403 nan 8.240 nan 0.000 0.444 85 Q N 0.633 120.015 119.800 -0.696 0.000 2.135 85 Q HA -0.103 4.245 4.340 0.013 0.000 0.204 85 Q C 2.620 178.202 176.000 -0.698 0.000 0.981 85 Q CA 1.483 56.674 55.803 -1.019 0.000 0.856 85 Q CB -0.265 27.822 28.738 -1.084 0.000 0.902 85 Q HN 0.407 nan 8.270 nan 0.000 0.425 86 S N -0.432 115.043 115.700 -0.375 0.000 2.383 86 S HA -0.177 4.301 4.470 0.013 0.000 0.227 86 S C 1.734 176.286 174.600 -0.081 0.000 1.026 86 S CA 0.773 58.890 58.200 -0.139 0.000 0.981 86 S CB -0.270 62.908 63.200 -0.037 0.000 0.818 86 S HN 0.520 nan 8.310 nan 0.000 0.472 87 Y N 1.116 121.236 120.300 -0.300 0.000 2.274 87 Y HA -0.140 4.418 4.550 0.013 0.000 0.290 87 Y C 1.700 177.470 175.900 -0.217 0.000 1.145 87 Y CA 1.556 59.406 58.100 -0.416 0.000 1.203 87 Y CB -0.655 37.278 38.460 -0.877 0.000 0.984 87 Y HN 0.328 nan 8.280 nan 0.000 0.533 88 Y N 0.435 120.644 120.300 -0.152 0.000 2.193 88 Y HA -0.264 4.294 4.550 0.013 0.000 0.285 88 Y C 2.446 178.259 175.900 -0.145 0.000 1.166 88 Y CA 1.455 59.474 58.100 -0.136 0.000 1.181 88 Y CB -0.994 37.496 38.460 0.050 0.000 0.976 88 Y HN 0.148 nan 8.280 nan 0.000 0.520 89 R N -0.650 119.892 120.500 0.070 0.000 2.127 89 R HA -0.109 4.239 4.340 0.013 0.000 0.238 89 R C 1.949 178.204 176.300 -0.075 0.000 1.134 89 R CA 1.608 57.725 56.100 0.029 0.000 0.975 89 R CB -0.352 29.980 30.300 0.054 0.000 0.865 89 R HN 0.193 nan 8.270 nan 0.000 0.447 90 S N -0.040 115.533 115.700 -0.211 0.000 2.511 90 S HA 0.225 4.703 4.470 0.013 0.000 0.214 90 S C 0.554 174.927 174.600 -0.377 0.000 0.997 90 S CA -0.179 57.866 58.200 -0.258 0.000 0.908 90 S CB 0.836 63.882 63.200 -0.257 0.000 0.803 90 S HN 0.338 nan 8.310 nan 0.000 0.504 91 A N 2.107 124.609 122.820 -0.529 0.000 2.477 91 A HA 0.289 4.617 4.320 0.013 0.000 0.246 91 A C 0.677 178.142 177.584 -0.199 0.000 1.078 91 A CA -0.255 51.496 52.037 -0.476 0.000 0.770 91 A CB -0.081 18.659 19.000 -0.435 0.000 1.011 91 A HN 0.462 nan 8.150 nan 0.000 0.494 92 N N 0.935 119.558 118.700 -0.129 0.000 2.395 92 N HA 0.259 5.007 4.740 0.013 0.000 0.175 92 N C 0.603 176.052 175.510 -0.101 0.000 1.029 92 N CA 0.893 53.895 53.050 -0.079 0.000 0.897 92 N CB 0.303 38.767 38.487 -0.039 0.000 0.991 92 N HN 0.788 nan 8.380 nan 0.000 0.441 93 G N -0.826 107.919 108.800 -0.091 0.000 2.746 93 G HA2 0.708 4.676 3.960 0.013 0.000 0.297 93 G HA3 0.708 4.676 3.960 0.013 0.000 0.297 93 G C -1.908 172.958 174.900 -0.055 0.000 1.426 93 G CA -0.491 44.556 45.100 -0.088 0.000 0.989 93 G HN 0.146 nan 8.290 nan 0.000 0.520 94 A N 1.611 124.385 122.820 -0.077 0.000 2.356 94 A HA 0.799 5.127 4.320 0.013 0.000 0.310 94 A C -0.624 176.896 177.584 -0.106 0.000 1.075 94 A CA -0.583 51.411 52.037 -0.071 0.000 0.746 94 A CB 1.006 19.941 19.000 -0.108 0.000 1.221 94 A HN 0.671 nan 8.150 nan 0.000 0.443 95 I N 3.301 123.800 120.570 -0.119 0.000 2.328 95 I HA 0.248 4.426 4.170 0.013 0.000 0.287 95 I C -0.921 175.106 176.117 -0.151 0.000 1.012 95 I CA -0.346 60.849 61.300 -0.176 0.000 1.195 95 I CB 1.263 39.086 38.000 -0.296 0.000 1.350 95 I HN 0.499 nan 8.210 nan 0.000 0.464 96 L N 6.727 127.877 121.223 -0.122 0.000 2.264 96 L HA 0.651 4.998 4.340 0.013 0.000 0.289 96 L C 0.303 177.141 176.870 -0.054 0.000 1.044 96 L CA -0.184 54.590 54.840 -0.109 0.000 0.807 96 L CB 1.197 43.226 42.059 -0.051 0.000 1.192 96 L HN 0.629 nan 8.230 nan 0.000 0.425 97 A N 3.684 126.452 122.820 -0.086 0.000 2.342 97 A HA 0.787 5.115 4.320 0.013 0.000 0.323 97 A C -1.076 176.571 177.584 0.105 0.000 1.125 97 A CA -0.446 51.568 52.037 -0.039 0.000 0.785 97 A CB 0.860 19.798 19.000 -0.104 0.000 1.221 97 A HN 0.692 nan 8.150 nan 0.000 0.463 98 Y N -0.057 120.266 120.300 0.038 0.000 2.693 98 Y HA 0.797 5.355 4.550 0.014 0.000 0.331 98 Y C -0.797 175.145 175.900 0.069 0.000 1.092 98 Y CA -1.425 56.733 58.100 0.097 0.000 1.131 98 Y CB 1.241 39.832 38.460 0.218 0.000 1.318 98 Y HN 0.476 nan 8.280 nan 0.000 0.510 99 D N 1.341 121.812 120.400 0.118 0.000 2.344 99 D HA 0.192 4.840 4.640 0.013 0.000 0.239 99 D C 0.721 177.086 176.300 0.107 0.000 1.064 99 D CA -0.732 53.274 54.000 0.009 0.000 0.829 99 D CB 1.337 42.182 40.800 0.074 0.000 1.129 99 D HN 0.786 nan 8.370 nan 0.000 0.506 100 I N 1.442 121.986 120.570 -0.043 0.000 2.756 100 I HA -0.083 4.095 4.170 0.013 0.000 0.262 100 I C 1.340 177.497 176.117 0.065 0.000 1.225 100 I CA 1.339 62.675 61.300 0.060 0.000 1.472 100 I CB -0.417 37.563 38.000 -0.034 0.000 1.094 100 I HN 0.352 nan 8.210 nan 0.000 0.454 101 T N -1.887 112.695 114.554 0.047 0.000 3.086 101 T HA 0.150 4.507 4.350 0.013 0.000 0.250 101 T C 0.638 175.376 174.700 0.062 0.000 1.074 101 T CA -0.273 61.851 62.100 0.040 0.000 0.988 101 T CB -0.122 68.760 68.868 0.023 0.000 0.988 101 T HN 0.420 nan 8.240 nan 0.000 0.530 102 K N 0.968 121.429 120.400 0.102 0.000 2.621 102 K HA 0.413 4.741 4.320 0.013 0.000 0.233 102 K C 0.987 177.678 176.600 0.152 0.000 0.972 102 K CA -0.743 55.610 56.287 0.111 0.000 0.988 102 K CB 1.018 33.585 32.500 0.111 0.000 1.187 102 K HN 0.034 nan 8.250 nan 0.000 0.471 103 R N 1.416 121.988 120.500 0.120 0.000 2.105 103 R HA -0.150 4.198 4.340 0.013 0.000 0.239 103 R C 1.739 178.146 176.300 0.178 0.000 1.135 103 R CA 2.533 58.717 56.100 0.140 0.000 0.967 103 R CB -0.036 30.319 30.300 0.093 0.000 0.861 103 R HN 0.696 nan 8.270 nan 0.000 0.442 104 S N -0.136 115.644 115.700 0.133 0.000 2.387 104 S HA -0.240 4.238 4.470 0.013 0.000 0.230 104 S C 2.029 176.719 174.600 0.151 0.000 1.035 104 S CA 1.633 59.902 58.200 0.116 0.000 1.014 104 S CB -0.679 62.571 63.200 0.083 0.000 0.836 104 S HN 0.554 nan 8.310 nan 0.000 0.466 105 S N 0.960 116.783 115.700 0.206 0.000 2.383 105 S HA -0.049 4.429 4.470 0.013 0.000 0.227 105 S C 1.592 176.369 174.600 0.296 0.000 1.026 105 S CA 0.860 59.218 58.200 0.263 0.000 0.981 105 S CB -0.979 62.394 63.200 0.288 0.000 0.818 105 S HN 0.519 nan 8.310 nan 0.000 0.472 106 F N 2.511 122.505 119.950 0.073 0.000 2.146 106 F HA 0.213 4.748 4.527 0.013 0.000 0.298 106 F C 1.853 177.617 175.800 -0.059 0.000 1.096 106 F CA 0.838 58.742 58.000 -0.162 0.000 1.275 106 F CB -0.401 38.398 39.000 -0.335 0.000 1.008 106 F HN 0.127 nan 8.300 nan 0.000 0.480 107 L N -0.785 120.446 121.223 0.012 0.000 2.191 107 L HA -0.205 4.142 4.340 0.013 0.000 0.212 107 L C 2.394 179.275 176.870 0.018 0.000 1.103 107 L CA 1.235 56.056 54.840 -0.032 0.000 0.769 107 L CB -0.876 41.218 42.059 0.058 0.000 0.908 107 L HN 0.036 nan 8.230 nan 0.000 0.438 108 S N -0.715 115.020 115.700 0.058 0.000 2.428 108 S HA -0.096 4.382 4.470 0.013 0.000 0.230 108 S C 2.091 176.788 174.600 0.162 0.000 1.014 108 S CA 0.652 58.911 58.200 0.097 0.000 0.957 108 S CB -0.055 63.217 63.200 0.120 0.000 0.784 108 S HN 0.152 nan 8.310 nan 0.000 0.499 109 V N 2.787 122.742 119.914 0.068 0.000 2.278 109 V HA -0.175 3.953 4.120 0.013 0.000 0.251 109 V C -0.691 175.329 176.094 -0.123 0.000 1.062 109 V CA 1.945 64.264 62.300 0.033 0.000 1.038 109 V CB -1.788 29.915 31.823 -0.201 0.000 0.646 109 V HN 0.351 nan 8.190 nan 0.000 0.447 110 P HA -0.120 nan 4.420 nan 0.000 0.218 110 P C 1.186 178.234 177.300 -0.420 0.000 1.148 110 P CA 1.471 64.249 63.100 -0.536 0.000 0.822 110 P CB -0.107 31.336 31.700 -0.429 0.000 0.784 111 H N -2.938 115.998 119.070 -0.222 0.000 2.389 111 H HA -0.058 4.506 4.556 0.013 0.000 0.299 111 H C 1.774 176.969 175.328 -0.222 0.000 1.081 111 H CA 1.417 57.321 56.048 -0.241 0.000 1.345 111 H CB -0.923 28.645 29.762 -0.324 0.000 1.393 111 H HN 0.233 nan 8.280 nan 0.000 0.520 112 W N 0.663 121.970 121.300 0.012 0.000 2.355 112 W HA -0.087 4.581 4.660 0.013 0.000 0.309 112 W C 2.107 178.560 176.519 -0.110 0.000 1.206 112 W CA 0.667 58.001 57.345 -0.018 0.000 1.284 112 W CB -0.289 29.160 29.460 -0.018 0.000 1.145 112 W HN 0.098 nan 8.180 nan 0.000 0.502 113 I N 0.163 120.752 120.570 0.032 0.000 2.208 113 I HA -0.345 3.833 4.170 0.013 0.000 0.245 113 I C 2.642 178.696 176.117 -0.105 0.000 1.097 113 I CA 1.920 63.148 61.300 -0.121 0.000 1.363 113 I CB -0.902 36.888 38.000 -0.350 0.000 1.051 113 I HN -0.014 nan 8.210 nan 0.000 0.413 114 E N 0.679 120.810 120.200 -0.116 0.000 2.077 114 E HA -0.315 4.043 4.350 0.013 0.000 0.193 114 E C 1.691 178.286 176.600 -0.009 0.000 0.989 114 E CA 2.052 58.409 56.400 -0.072 0.000 0.800 114 E CB -0.441 29.203 29.700 -0.095 0.000 0.746 114 E HN 0.614 nan 8.360 nan 0.000 0.452 115 D N -0.866 119.569 120.400 0.060 0.000 2.117 115 D HA -0.073 4.575 4.640 0.013 0.000 0.198 115 D C 1.946 178.393 176.300 0.244 0.000 0.982 115 D CA 1.405 55.530 54.000 0.209 0.000 0.828 115 D CB -0.185 40.798 40.800 0.305 0.000 0.967 115 D HN 0.300 nan 8.370 nan 0.000 0.464 116 V N 0.579 120.478 119.914 -0.025 0.000 2.295 116 V HA -0.278 3.850 4.120 0.013 0.000 0.246 116 V C 2.791 178.818 176.094 -0.112 0.000 1.049 116 V CA 2.191 64.251 62.300 -0.400 0.000 1.024 116 V CB -0.809 30.704 31.823 -0.516 0.000 0.648 116 V HN 0.305 nan 8.190 nan 0.000 0.447 117 R N 0.910 121.368 120.500 -0.071 0.000 2.120 117 R HA -0.136 4.212 4.340 0.013 0.000 0.234 117 R C 2.170 178.445 176.300 -0.042 0.000 1.123 117 R CA 1.496 57.568 56.100 -0.047 0.000 0.975 117 R CB -1.302 28.972 30.300 -0.043 0.000 0.866 117 R HN 0.742 nan 8.270 nan 0.000 0.446 118 K N -0.437 119.919 120.400 -0.075 0.000 2.074 118 K HA -0.210 4.118 4.320 0.013 0.000 0.209 118 K C 1.620 178.032 176.600 -0.313 0.000 1.048 118 K CA 2.306 58.453 56.287 -0.233 0.000 0.926 118 K CB -0.284 32.006 32.500 -0.349 0.000 0.713 118 K HN 0.593 nan 8.250 nan 0.000 0.444 119 Y N -0.202 120.161 120.300 0.105 0.000 2.441 119 Y HA 0.316 4.874 4.550 0.013 0.000 0.288 119 Y C 1.150 177.100 175.900 0.084 0.000 1.118 119 Y CA 0.014 58.192 58.100 0.130 0.000 1.215 119 Y CB -0.080 38.530 38.460 0.250 0.000 1.118 119 Y HN 0.046 nan 8.280 nan 0.000 0.547 120 A N 0.878 123.820 122.820 0.202 0.000 2.313 120 A HA 0.514 4.842 4.320 0.013 0.000 0.261 120 A C 1.145 178.746 177.584 0.029 0.000 1.090 120 A CA 0.098 52.185 52.037 0.084 0.000 0.807 120 A CB -0.491 18.511 19.000 0.003 0.000 1.055 120 A HN 0.350 nan 8.150 nan 0.000 0.492 121 G N -0.436 108.369 108.800 0.009 0.000 2.590 121 G HA2 0.288 4.256 3.960 0.013 0.000 0.276 121 G HA3 0.288 4.256 3.960 0.013 0.000 0.276 121 G C 1.243 176.134 174.900 -0.016 0.000 1.337 121 G CA 0.437 45.536 45.100 -0.003 0.000 1.030 121 G HN 1.503 nan 8.290 nan 0.000 0.534 122 S N -0.508 115.181 115.700 -0.017 0.000 2.474 122 S HA -0.159 4.319 4.470 0.013 0.000 0.235 122 S C 1.816 176.401 174.600 -0.025 0.000 0.997 122 S CA 1.313 59.499 58.200 -0.023 0.000 0.949 122 S CB -0.420 62.767 63.200 -0.022 0.000 0.766 122 S HN 0.725 nan 8.310 nan 0.000 0.517 123 N N 1.586 120.276 118.700 -0.018 0.000 2.453 123 N HA 0.033 4.781 4.740 0.013 0.000 0.183 123 N C 0.447 175.943 175.510 -0.023 0.000 1.041 123 N CA 0.253 53.296 53.050 -0.013 0.000 0.900 123 N CB -0.727 37.765 38.487 0.009 0.000 0.961 123 N HN 0.624 nan 8.380 nan 0.000 0.443 124 I N 1.259 121.807 120.570 -0.037 0.000 2.556 124 I HA 0.051 4.229 4.170 0.013 0.000 0.284 124 I C -0.461 175.616 176.117 -0.067 0.000 1.114 124 I CA -0.536 60.730 61.300 -0.057 0.000 1.418 124 I CB 0.761 38.719 38.000 -0.071 0.000 1.394 124 I HN -0.185 nan 8.210 nan 0.000 0.552 125 V N 8.133 127.998 119.914 -0.083 0.000 2.432 125 V HA 0.215 4.343 4.120 0.013 0.000 0.271 125 V C -0.016 176.021 176.094 -0.094 0.000 1.046 125 V CA -0.229 62.015 62.300 -0.093 0.000 0.945 125 V CB 0.969 32.717 31.823 -0.125 0.000 0.992 125 V HN 0.702 nan 8.190 nan 0.000 0.471 126 Q N 4.067 123.819 119.800 -0.080 0.000 2.337 126 Q HA 0.736 5.084 4.340 0.013 0.000 0.266 126 Q C -1.143 174.814 176.000 -0.072 0.000 1.023 126 Q CA -0.734 55.022 55.803 -0.079 0.000 0.829 126 Q CB 3.023 31.721 28.738 -0.065 0.000 1.306 126 Q HN 0.638 nan 8.270 nan 0.000 0.449 127 L N 2.447 123.617 121.223 -0.088 0.000 2.401 127 L HA 0.545 4.893 4.340 0.013 0.000 0.266 127 L C -1.915 174.917 176.870 -0.062 0.000 0.991 127 L CA -0.937 53.854 54.840 -0.082 0.000 0.818 127 L CB 1.805 43.785 42.059 -0.132 0.000 1.321 127 L HN 0.551 nan 8.230 nan 0.000 0.413 128 L N 6.026 127.244 121.223 -0.008 0.000 2.282 128 L HA 0.647 4.995 4.340 0.013 0.000 0.288 128 L C -0.719 176.179 176.870 0.046 0.000 1.033 128 L CA -0.225 54.651 54.840 0.059 0.000 0.807 128 L CB 1.268 43.415 42.059 0.148 0.000 1.209 128 L HN 0.567 nan 8.230 nan 0.000 0.423 129 I N 1.533 122.104 120.570 0.002 0.000 2.433 129 I HA 0.781 4.958 4.170 0.013 0.000 0.292 129 I C 0.163 176.089 176.117 -0.319 0.000 1.001 129 I CA -0.678 60.554 61.300 -0.112 0.000 1.119 129 I CB 1.971 39.865 38.000 -0.176 0.000 1.289 129 I HN 0.681 nan 8.210 nan 0.000 0.438 130 G N 4.096 112.600 108.800 -0.494 0.000 2.428 130 G HA2 0.292 4.260 3.960 0.013 0.000 0.320 130 G HA3 0.292 4.260 3.960 0.013 0.000 0.320 130 G C -0.740 173.847 174.900 -0.521 0.000 1.098 130 G CA -0.406 44.040 45.100 -1.091 0.000 0.984 130 G HN 0.732 nan 8.290 nan 0.000 0.444 131 N N 1.209 119.643 118.700 -0.443 0.000 2.458 131 N HA 0.342 5.090 4.740 0.013 0.000 0.271 131 N C 0.497 175.907 175.510 -0.168 0.000 1.210 131 N CA -0.478 52.435 53.050 -0.228 0.000 0.978 131 N CB 0.517 38.911 38.487 -0.155 0.000 1.206 131 N HN 0.498 nan 8.380 nan 0.000 0.536 132 K N -0.877 119.451 120.400 -0.120 0.000 3.235 132 K HA -0.139 4.189 4.320 0.013 0.000 0.273 132 K C 0.372 176.917 176.600 -0.091 0.000 1.183 132 K CA 0.728 56.959 56.287 -0.094 0.000 0.807 132 K CB -2.383 30.083 32.500 -0.057 0.000 1.297 132 K HN 0.659 nan 8.250 nan 0.000 0.508 133 S N 0.294 115.934 115.700 -0.101 0.000 2.447 133 S HA -0.157 4.321 4.470 0.013 0.000 0.233 133 S C 1.511 176.070 174.600 -0.069 0.000 1.006 133 S CA 1.239 59.390 58.200 -0.082 0.000 0.957 133 S CB -0.154 62.999 63.200 -0.079 0.000 0.773 133 S HN 0.496 nan 8.310 nan 0.000 0.507 134 D N 2.001 122.352 120.400 -0.082 0.000 2.309 134 D HA -0.130 4.518 4.640 0.013 0.000 0.212 134 D C 1.090 177.358 176.300 -0.053 0.000 0.968 134 D CA 0.605 54.561 54.000 -0.073 0.000 0.882 134 D CB -0.406 40.334 40.800 -0.101 0.000 0.918 134 D HN 0.472 nan 8.370 nan 0.000 0.503 135 L N 0.865 122.059 121.223 -0.048 0.000 2.998 135 L HA 0.203 4.551 4.340 0.013 0.000 0.234 135 L C 2.399 179.254 176.870 -0.025 0.000 1.350 135 L CA -0.028 54.794 54.840 -0.030 0.000 1.202 135 L CB -0.197 41.849 42.059 -0.022 0.000 1.583 135 L HN 0.018 nan 8.230 nan 0.000 0.456 136 S N 1.363 117.047 115.700 -0.027 0.000 2.387 136 S HA -0.216 4.262 4.470 0.013 0.000 0.230 136 S C 2.000 176.590 174.600 -0.016 0.000 1.035 136 S CA 1.856 60.042 58.200 -0.024 0.000 1.014 136 S CB -0.088 63.098 63.200 -0.024 0.000 0.836 136 S HN 0.637 nan 8.310 nan 0.000 0.466 137 E N 0.818 121.011 120.200 -0.013 0.000 2.347 137 E HA -0.028 4.330 4.350 0.013 0.000 0.196 137 E C 1.184 177.781 176.600 -0.005 0.000 1.008 137 E CA 0.457 56.852 56.400 -0.008 0.000 0.852 137 E CB -0.356 29.340 29.700 -0.006 0.000 0.783 137 E HN 0.669 nan 8.360 nan 0.000 0.505 138 L N 1.004 122.224 121.223 -0.005 0.000 2.700 138 L HA 0.244 4.592 4.340 0.013 0.000 0.234 138 L C 1.233 178.105 176.870 0.002 0.000 1.156 138 L CA -0.476 54.365 54.840 0.001 0.000 0.946 138 L CB 0.043 42.104 42.059 0.004 0.000 1.216 138 L HN -0.081 nan 8.230 nan 0.000 0.493 139 R N 1.718 122.216 120.500 -0.005 0.000 2.502 139 R HA -0.072 4.276 4.340 0.013 0.000 0.292 139 R C 0.338 176.634 176.300 -0.007 0.000 0.998 139 R CA 0.630 56.726 56.100 -0.007 0.000 1.056 139 R CB 0.432 30.722 30.300 -0.016 0.000 0.939 139 R HN 0.334 nan 8.270 nan 0.000 0.411 140 E N 2.698 122.897 120.200 -0.002 0.000 2.562 140 E HA 0.106 4.464 4.350 0.013 0.000 0.214 140 E C -0.676 175.893 176.600 -0.052 0.000 0.979 140 E CA -0.071 56.324 56.400 -0.008 0.000 1.002 140 E CB 1.261 30.973 29.700 0.019 0.000 1.048 140 E HN 0.296 nan 8.360 nan 0.000 0.488 141 V N 1.937 121.800 119.914 -0.084 0.000 2.577 141 V HA 0.197 4.324 4.120 0.013 0.000 0.303 141 V C 0.041 176.028 176.094 -0.178 0.000 1.042 141 V CA -1.051 61.105 62.300 -0.241 0.000 0.872 141 V CB 1.798 33.394 31.823 -0.379 0.000 0.998 141 V HN 0.154 nan 8.190 nan 0.000 0.423 142 S N 4.160 119.739 115.700 -0.202 0.000 2.584 142 S HA 0.372 4.850 4.470 0.013 0.000 0.273 142 S C 0.766 175.303 174.600 -0.105 0.000 1.311 142 S CA -0.471 57.659 58.200 -0.117 0.000 1.034 142 S CB 1.409 64.559 63.200 -0.083 0.000 0.939 142 S HN 0.630 nan 8.310 nan 0.000 0.513 143 L N 2.342 123.541 121.223 -0.041 0.000 2.201 143 L HA 0.121 4.469 4.340 0.013 0.000 0.212 143 L C 2.451 179.322 176.870 0.002 0.000 1.105 143 L CA 2.084 56.922 54.840 -0.003 0.000 0.775 143 L CB -1.698 40.364 42.059 0.004 0.000 0.913 143 L HN 0.961 nan 8.230 nan 0.000 0.440 144 A N 0.045 122.857 122.820 -0.013 0.000 1.902 144 A HA -0.218 4.110 4.320 0.013 0.000 0.217 144 A C 2.147 179.738 177.584 0.012 0.000 1.181 144 A CA 1.585 53.623 52.037 0.001 0.000 0.623 144 A CB -0.634 18.362 19.000 -0.005 0.000 0.818 144 A HN 0.705 nan 8.150 nan 0.000 0.443 145 E N -0.088 120.100 120.200 -0.019 0.000 2.208 145 E HA 0.037 4.395 4.350 0.013 0.000 0.193 145 E C 1.953 178.638 176.600 0.141 0.000 0.988 145 E CA 0.882 57.301 56.400 0.031 0.000 0.828 145 E CB -0.381 29.310 29.700 -0.015 0.000 0.763 145 E HN 0.460 nan 8.360 nan 0.000 0.478 146 A N 1.837 124.684 122.820 0.046 0.000 1.858 146 A HA -0.249 4.079 4.320 0.013 0.000 0.216 146 A C 2.227 179.928 177.584 0.195 0.000 1.190 146 A CA 1.786 53.946 52.037 0.204 0.000 0.617 146 A CB -0.605 18.504 19.000 0.181 0.000 0.827 146 A HN 0.295 nan 8.150 nan 0.000 0.443 147 Q N -0.703 119.167 119.800 0.118 0.000 2.124 147 Q HA -0.138 4.210 4.340 0.013 0.000 0.202 147 Q C 2.442 178.499 176.000 0.094 0.000 0.977 147 Q CA 1.632 57.491 55.803 0.093 0.000 0.850 147 Q CB -0.259 28.513 28.738 0.057 0.000 0.901 147 Q HN 0.684 nan 8.270 nan 0.000 0.429 148 S N 0.647 116.403 115.700 0.094 0.000 2.368 148 S HA -0.130 4.348 4.470 0.013 0.000 0.225 148 S C 1.834 176.500 174.600 0.111 0.000 1.030 148 S CA 0.818 59.068 58.200 0.083 0.000 0.999 148 S CB -0.159 63.078 63.200 0.063 0.000 0.844 148 S HN 0.445 nan 8.310 nan 0.000 0.459 149 L N 0.995 122.314 121.223 0.160 0.000 2.056 149 L HA 0.047 4.395 4.340 0.013 0.000 0.207 149 L C 2.622 179.640 176.870 0.247 0.000 1.078 149 L CA 1.533 56.487 54.840 0.190 0.000 0.749 149 L CB -0.750 41.412 42.059 0.172 0.000 0.901 149 L HN 0.411 nan 8.230 nan 0.000 0.433 150 A N -0.457 122.477 122.820 0.190 0.000 1.908 150 A HA -0.292 4.036 4.320 0.013 0.000 0.218 150 A C 2.269 179.926 177.584 0.123 0.000 1.181 150 A CA 1.965 54.098 52.037 0.159 0.000 0.627 150 A CB -0.745 18.325 19.000 0.117 0.000 0.818 150 A HN 0.635 nan 8.150 nan 0.000 0.445 151 E N -0.987 119.268 120.200 0.091 0.000 2.051 151 E HA -0.283 4.075 4.350 0.013 0.000 0.192 151 E C 2.021 178.628 176.600 0.012 0.000 0.991 151 E CA 1.261 57.687 56.400 0.043 0.000 0.799 151 E CB -0.439 29.280 29.700 0.033 0.000 0.748 151 E HN 0.805 nan 8.360 nan 0.000 0.449 152 H N -0.574 118.445 119.070 -0.085 0.000 2.319 152 H HA -0.187 4.377 4.556 0.013 0.000 0.297 152 H C 0.966 176.098 175.328 -0.327 0.000 1.097 152 H CA 1.798 57.701 56.048 -0.242 0.000 1.285 152 H CB -0.167 29.380 29.762 -0.359 0.000 1.368 152 H HN 0.305 nan 8.280 nan 0.000 0.495 153 Y N 1.254 121.567 120.300 0.022 0.000 2.462 153 Y HA 0.051 4.609 4.550 0.013 0.000 0.293 153 Y C 0.272 176.136 175.900 -0.060 0.000 1.195 153 Y CA 0.107 58.185 58.100 -0.035 0.000 1.276 153 Y CB 0.312 38.786 38.460 0.024 0.000 1.082 153 Y HN 0.205 nan 8.280 nan 0.000 0.514 154 D N 0.088 120.503 120.400 0.025 0.000 2.751 154 D HA -0.198 4.450 4.640 0.013 0.000 0.233 154 D C -0.364 175.949 176.300 0.022 0.000 1.149 154 D CA 0.606 54.608 54.000 0.002 0.000 0.682 154 D CB -1.082 39.701 40.800 -0.028 0.000 1.068 154 D HN 0.188 nan 8.370 nan 0.000 0.429 155 I N 0.787 121.388 120.570 0.052 0.000 2.575 155 I HA -0.008 4.170 4.170 0.013 0.000 0.285 155 I C 2.039 178.162 176.117 0.010 0.000 1.085 155 I CA -0.453 60.865 61.300 0.030 0.000 1.403 155 I CB 0.743 38.775 38.000 0.054 0.000 1.409 155 I HN -0.047 nan 8.210 nan 0.000 0.557 156 L N 6.730 127.945 121.223 -0.014 0.000 1.990 156 L HA -0.153 4.195 4.340 0.013 0.000 0.213 156 L C 0.780 177.642 176.870 -0.013 0.000 1.072 156 L CA 1.725 56.550 54.840 -0.025 0.000 0.755 156 L CB 0.003 42.034 42.059 -0.047 0.000 0.889 156 L HN 0.954 nan 8.230 nan 0.000 0.432 157 C N -4.043 115.253 119.300 -0.006 0.000 3.259 157 C HA 0.785 5.252 4.460 0.013 0.000 0.344 157 C C -0.605 174.400 174.990 0.025 0.000 1.401 157 C CA -0.931 58.092 59.018 0.008 0.000 1.219 157 C CB 0.669 28.406 27.740 -0.005 0.000 1.521 157 C HN 0.616 nan 8.230 nan 0.000 0.455 158 A N 1.571 124.418 122.820 0.045 0.000 2.318 158 A HA 0.880 5.208 4.320 0.013 0.000 0.317 158 A C -0.879 176.732 177.584 0.044 0.000 1.159 158 A CA -0.392 51.691 52.037 0.077 0.000 0.799 158 A CB 0.480 19.558 19.000 0.130 0.000 1.194 158 A HN 0.937 nan 8.150 nan 0.000 0.479 159 I N 0.737 121.320 120.570 0.022 0.000 3.042 159 I HA 0.455 4.633 4.170 0.013 0.000 0.310 159 I C -0.078 176.017 176.117 -0.037 0.000 1.117 159 I CA -0.766 60.527 61.300 -0.012 0.000 1.003 159 I CB 1.988 39.964 38.000 -0.039 0.000 1.228 159 I HN 0.746 nan 8.210 nan 0.000 0.443 160 E N 1.645 121.813 120.200 -0.053 0.000 2.195 160 E HA 0.605 4.963 4.350 0.013 0.000 0.271 160 E C -0.705 175.839 176.600 -0.093 0.000 0.923 160 E CA -0.575 55.768 56.400 -0.094 0.000 0.790 160 E CB 2.447 32.103 29.700 -0.074 0.000 1.155 160 E HN 0.696 nan 8.360 nan 0.000 0.402 161 T N -1.324 113.158 114.554 -0.121 0.000 2.916 161 T HA 0.584 4.942 4.350 0.013 0.000 0.292 161 T C -0.481 174.159 174.700 -0.101 0.000 1.064 161 T CA -0.938 61.104 62.100 -0.096 0.000 1.011 161 T CB 1.805 70.614 68.868 -0.098 0.000 1.152 161 T HN 0.244 nan 8.240 nan 0.000 0.510 162 S N -0.348 115.299 115.700 -0.087 0.000 2.776 162 S HA 0.586 5.064 4.470 0.013 0.000 0.284 162 S C 1.078 175.606 174.600 -0.119 0.000 1.160 162 S CA -0.171 57.959 58.200 -0.117 0.000 1.051 162 S CB 0.663 63.786 63.200 -0.128 0.000 1.037 162 S HN 1.157 nan 8.310 nan 0.000 0.485 163 A N 4.978 127.728 122.820 -0.117 0.000 1.972 163 A HA -0.030 4.298 4.320 0.013 0.000 0.219 163 A C 1.991 179.354 177.584 -0.368 0.000 1.169 163 A CA 1.696 53.684 52.037 -0.082 0.000 0.635 163 A CB -0.464 18.588 19.000 0.088 0.000 0.810 163 A HN 0.829 nan 8.150 nan 0.000 0.446 164 K N 0.185 120.123 120.400 -0.770 0.000 2.026 164 K HA -0.204 4.124 4.320 0.013 0.000 0.208 164 K C 0.988 177.278 176.600 -0.517 0.000 1.048 164 K CA 1.832 57.350 56.287 -1.281 0.000 0.929 164 K CB -0.141 31.756 32.500 -1.006 0.000 0.713 164 K HN 0.604 nan 8.250 nan 0.000 0.439 165 D N -1.132 119.095 120.400 -0.288 0.000 2.363 165 D HA -0.005 4.643 4.640 0.013 0.000 0.214 165 D C 0.348 176.604 176.300 -0.073 0.000 1.093 165 D CA 0.676 54.594 54.000 -0.136 0.000 0.837 165 D CB 0.611 41.350 40.800 -0.102 0.000 0.948 165 D HN 0.241 nan 8.370 nan 0.000 0.507 166 S N -1.707 113.953 115.700 -0.067 0.000 2.929 166 S HA -0.298 4.180 4.470 0.013 0.000 0.271 166 S C 0.577 175.182 174.600 0.009 0.000 1.295 166 S CA 0.802 59.003 58.200 0.002 0.000 1.277 166 S CB -2.832 60.386 63.200 0.031 0.000 1.557 166 S HN 0.588 nan 8.310 nan 0.000 0.666 167 S N 2.192 117.879 115.700 -0.021 0.000 2.555 167 S HA 0.382 4.860 4.470 0.013 0.000 0.293 167 S C 0.994 175.588 174.600 -0.010 0.000 1.248 167 S CA 0.829 59.019 58.200 -0.016 0.000 1.096 167 S CB -0.598 62.581 63.200 -0.036 0.000 0.881 167 S HN 0.879 nan 8.310 nan 0.000 0.498 168 N N 2.309 121.013 118.700 0.007 0.000 2.828 168 N HA -0.156 4.592 4.740 0.013 0.000 0.248 168 N C 0.768 176.286 175.510 0.013 0.000 1.044 168 N CA 1.141 54.193 53.050 0.003 0.000 0.851 168 N CB -1.854 36.618 38.487 -0.025 0.000 1.136 168 N HN 0.395 nan 8.380 nan 0.000 0.572 169 V N 0.657 120.606 119.914 0.059 0.000 2.283 169 V HA -0.165 3.963 4.120 0.013 0.000 0.243 169 V C 2.350 178.568 176.094 0.206 0.000 1.039 169 V CA 2.291 64.661 62.300 0.117 0.000 1.016 169 V CB -0.311 31.615 31.823 0.172 0.000 0.650 169 V HN 0.429 nan 8.190 nan 0.000 0.449 170 E N 0.509 120.861 120.200 0.254 0.000 2.085 170 E HA -0.275 4.083 4.350 0.013 0.000 0.194 170 E C 2.264 178.971 176.600 0.178 0.000 0.994 170 E CA 1.864 58.455 56.400 0.317 0.000 0.801 170 E CB -0.091 29.784 29.700 0.291 0.000 0.743 170 E HN 0.704 nan 8.360 nan 0.000 0.453 171 E N 0.724 120.981 120.200 0.096 0.000 2.077 171 E HA -0.166 4.191 4.350 0.013 0.000 0.193 171 E C 1.963 178.550 176.600 -0.021 0.000 0.989 171 E CA 1.524 57.948 56.400 0.039 0.000 0.800 171 E CB -0.961 28.749 29.700 0.016 0.000 0.746 171 E HN 0.514 nan 8.360 nan 0.000 0.452 172 A N -0.115 122.653 122.820 -0.087 0.000 1.873 172 A HA 0.018 4.346 4.320 0.013 0.000 0.218 172 A C 2.235 179.638 177.584 -0.300 0.000 1.193 172 A CA 1.791 53.687 52.037 -0.235 0.000 0.629 172 A CB -0.710 18.062 19.000 -0.380 0.000 0.826 172 A HN 0.499 nan 8.150 nan 0.000 0.447 173 F N -1.107 118.670 119.950 -0.289 0.000 2.186 173 F HA -0.069 4.466 4.527 0.012 0.000 0.299 173 F C 2.057 177.768 175.800 -0.149 0.000 1.090 173 F CA 1.064 58.853 58.000 -0.351 0.000 1.307 173 F CB -0.450 38.007 39.000 -0.905 0.000 1.019 173 F HN 0.150 nan 8.300 nan 0.000 0.489 174 L N 0.244 121.530 121.223 0.105 0.000 2.046 174 L HA -0.150 4.198 4.340 0.013 0.000 0.208 174 L C 2.408 179.292 176.870 0.024 0.000 1.077 174 L CA 1.644 56.542 54.840 0.096 0.000 0.747 174 L CB -0.695 41.426 42.059 0.104 0.000 0.896 174 L HN -0.006 nan 8.230 nan 0.000 0.432 175 R N -1.557 118.932 120.500 -0.018 0.000 2.105 175 R HA -0.137 4.211 4.340 0.013 0.000 0.239 175 R C 2.109 178.364 176.300 -0.075 0.000 1.135 175 R CA 1.508 57.579 56.100 -0.047 0.000 0.967 175 R CB -0.484 29.778 30.300 -0.063 0.000 0.861 175 R HN 0.254 nan 8.270 nan 0.000 0.442 176 V N 0.675 120.532 119.914 -0.094 0.000 2.307 176 V HA -0.200 3.928 4.120 0.013 0.000 0.245 176 V C 2.404 178.407 176.094 -0.151 0.000 1.045 176 V CA 1.937 64.162 62.300 -0.125 0.000 1.024 176 V CB -0.632 31.110 31.823 -0.136 0.000 0.651 176 V HN 0.394 nan 8.190 nan 0.000 0.449 177 A N -0.395 122.380 122.820 -0.075 0.000 1.930 177 A HA -0.195 4.133 4.320 0.013 0.000 0.217 177 A C 2.380 179.906 177.584 -0.096 0.000 1.175 177 A CA 2.347 54.345 52.037 -0.065 0.000 0.627 177 A CB -0.855 18.216 19.000 0.119 0.000 0.815 177 A HN 0.498 nan 8.150 nan 0.000 0.443 178 T N -0.470 114.049 114.554 -0.057 0.000 2.777 178 T HA -0.112 4.246 4.350 0.013 0.000 0.266 178 T C 1.919 176.560 174.700 -0.098 0.000 1.040 178 T CA 1.663 63.731 62.100 -0.053 0.000 1.141 178 T CB -0.184 68.671 68.868 -0.022 0.000 0.868 178 T HN 0.638 nan 8.240 nan 0.000 0.444 179 E N 1.251 121.378 120.200 -0.122 0.000 2.051 179 E HA -0.062 4.296 4.350 0.013 0.000 0.192 179 E C 2.001 178.488 176.600 -0.188 0.000 0.991 179 E CA 1.161 57.480 56.400 -0.136 0.000 0.799 179 E CB -0.588 29.035 29.700 -0.128 0.000 0.748 179 E HN 0.457 nan 8.360 nan 0.000 0.449 180 L N -0.085 120.953 121.223 -0.309 0.000 2.056 180 L HA -0.100 4.248 4.340 0.013 0.000 0.207 180 L C 2.558 179.309 176.870 -0.198 0.000 1.078 180 L CA 0.998 55.580 54.840 -0.431 0.000 0.749 180 L CB -0.359 40.907 42.059 -1.321 0.000 0.901 180 L HN 0.193 nan 8.230 nan 0.000 0.433 181 I N -0.906 119.520 120.570 -0.240 0.000 2.286 181 I HA -0.311 3.867 4.170 0.013 0.000 0.248 181 I C 2.674 178.700 176.117 -0.152 0.000 1.115 181 I CA 0.967 62.071 61.300 -0.327 0.000 1.392 181 I CB -0.245 37.579 38.000 -0.294 0.000 1.065 181 I HN 0.363 nan 8.210 nan 0.000 0.418 182 M N 1.252 120.792 119.600 -0.100 0.000 2.065 182 M HA -0.253 4.235 4.480 0.013 0.000 0.259 182 M C 2.472 178.728 176.300 -0.073 0.000 1.071 182 M CA 2.044 57.308 55.300 -0.059 0.000 1.109 182 M CB -0.743 31.818 32.600 -0.065 0.000 1.313 182 M HN 0.147 nan 8.290 nan 0.000 0.408 183 R N -1.087 119.322 120.500 -0.152 0.000 2.091 183 R HA -0.135 4.213 4.340 0.013 0.000 0.238 183 R C 0.422 176.518 176.300 -0.340 0.000 1.136 183 R CA 1.333 57.250 56.100 -0.305 0.000 0.959 183 R CB -0.484 29.507 30.300 -0.515 0.000 0.856 183 R HN 0.586 nan 8.270 nan 0.000 0.437 184 H N 0.000 119.120 119.070 0.083 0.000 2.539 184 H HA 0.000 4.564 4.556 0.013 0.000 0.296 184 H CA 0.000 56.196 56.048 0.247 0.000 1.023 184 H CB 0.000 30.004 29.762 0.403 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496