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 2oc0_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 P HA 0.705 nan 4.420 nan 0.000 0.281 2 P C -0.589 176.656 177.300 -0.092 0.000 1.264 2 P CA -0.508 62.540 63.100 -0.088 0.000 0.824 2 P CB 0.811 32.463 31.700 -0.081 0.000 1.092 3 I N 1.439 121.920 120.570 -0.148 0.000 2.379 3 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 3 I C 0.811 176.880 176.117 -0.080 0.000 1.063 3 I CA 0.084 61.313 61.300 -0.118 0.000 1.351 3 I CB 0.593 38.497 38.000 -0.160 0.000 1.410 3 I HN 0.464 nan 8.210 nan 0.000 0.505 4 T N 2.991 117.523 114.554 -0.036 0.000 2.916 4 T HA 0.922 5.272 4.350 -0.000 0.000 0.292 4 T C -0.602 174.108 174.700 0.017 0.000 1.055 4 T CA -0.892 61.209 62.100 0.001 0.000 1.009 4 T CB 2.391 71.272 68.868 0.022 0.000 1.118 4 T HN 0.673 nan 8.240 nan 0.000 0.497 5 A N 1.300 124.149 122.820 0.048 0.000 2.606 5 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 5 A C -1.768 175.886 177.584 0.117 0.000 1.082 5 A CA -1.183 50.867 52.037 0.021 0.000 0.685 5 A CB 1.263 20.251 19.000 -0.020 0.000 1.284 5 A HN 1.526 nan 8.150 nan 0.000 0.408 6 Y N -1.285 119.020 120.300 0.009 0.000 2.534 6 Y HA 0.868 5.418 4.550 -0.000 0.000 0.345 6 Y C -0.282 175.626 175.900 0.014 0.000 1.031 6 Y CA -0.942 57.166 58.100 0.015 0.000 1.022 6 Y CB 1.236 39.701 38.460 0.009 0.000 1.292 6 Y HN 1.210 nan 8.280 nan 0.000 0.459 7 A N 2.683 125.631 122.820 0.215 0.000 2.337 7 A HA 0.805 5.125 4.320 -0.000 0.000 0.331 7 A C -1.138 176.557 177.584 0.185 0.000 1.137 7 A CA -0.915 51.192 52.037 0.117 0.000 0.807 7 A CB 1.470 20.520 19.000 0.082 0.000 1.250 7 A HN 0.827 nan 8.150 nan 0.000 0.468 8 Q N 0.814 120.683 119.800 0.116 0.000 2.263 8 Q HA 0.267 4.607 4.340 -0.000 0.000 0.266 8 Q C -1.182 174.847 176.000 0.048 0.000 1.002 8 Q CA -0.374 55.492 55.803 0.105 0.000 0.790 8 Q CB 2.451 31.271 28.738 0.138 0.000 1.272 8 Q HN 0.837 nan 8.270 nan 0.000 0.435 9 Q N 1.303 121.126 119.800 0.039 0.000 2.288 9 Q HA 0.158 4.498 4.340 -0.000 0.000 0.258 9 Q C 0.303 176.308 176.000 0.009 0.000 0.957 9 Q CA 0.349 56.162 55.803 0.017 0.000 0.919 9 Q CB 0.816 29.565 28.738 0.019 0.000 1.185 9 Q HN 0.818 nan 8.270 nan 0.000 0.408 10 T N 1.114 115.664 114.554 -0.007 0.000 3.023 10 T HA 0.256 4.606 4.350 -0.000 0.000 0.253 10 T C 0.370 175.059 174.700 -0.018 0.000 1.038 10 T CA -0.323 61.770 62.100 -0.012 0.000 0.962 10 T CB 0.314 69.169 68.868 -0.021 0.000 1.018 10 T HN 0.602 nan 8.240 nan 0.000 0.521 11 R N -0.350 120.138 120.500 -0.020 0.000 2.634 11 R HA 0.560 4.900 4.340 -0.000 0.000 0.263 11 R C -0.690 175.599 176.300 -0.018 0.000 1.060 11 R CA -0.636 55.451 56.100 -0.023 0.000 0.898 11 R CB 1.147 31.425 30.300 -0.036 0.000 1.253 11 R HN 0.191 nan 8.270 nan 0.000 0.461 12 G N 1.777 110.568 108.800 -0.014 0.000 2.535 12 G HA2 0.269 4.229 3.960 -0.000 0.000 0.303 12 G HA3 0.269 4.229 3.960 -0.000 0.000 0.303 12 G C 0.566 175.459 174.900 -0.011 0.000 1.237 12 G CA -0.815 44.280 45.100 -0.009 0.000 0.986 12 G HN 0.624 nan 8.290 nan 0.000 0.494 13 L N -0.470 120.751 121.223 -0.005 0.000 1.990 13 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 13 L C 2.697 179.564 176.870 -0.006 0.000 1.072 13 L CA 1.376 56.214 54.840 -0.003 0.000 0.755 13 L CB -0.161 41.900 42.059 0.003 0.000 0.889 13 L HN 0.477 nan 8.230 nan 0.000 0.432 14 L N -0.324 120.896 121.223 -0.005 0.000 2.141 14 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 14 L C 2.221 179.084 176.870 -0.011 0.000 1.094 14 L CA 1.976 56.812 54.840 -0.006 0.000 0.763 14 L CB -0.988 41.068 42.059 -0.004 0.000 0.908 14 L HN 0.237 nan 8.230 nan 0.000 0.437 15 G N -1.823 106.969 108.800 -0.014 0.000 2.448 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 15 G C 1.756 176.641 174.900 -0.026 0.000 1.135 15 G CA 0.714 45.802 45.100 -0.019 0.000 0.784 15 G HN 0.524 nan 8.290 nan 0.000 0.543 16 C N 0.391 119.675 119.300 -0.027 0.000 2.453 16 C HA 0.072 4.532 4.460 -0.000 0.000 0.277 16 C C 2.849 177.821 174.990 -0.031 0.000 1.262 16 C CA 0.775 59.772 59.018 -0.035 0.000 1.718 16 C CB -0.999 26.721 27.740 -0.033 0.000 2.031 16 C HN 0.464 nan 8.230 nan 0.000 0.480 17 I N 0.926 121.484 120.570 -0.020 0.000 2.127 17 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 17 I C 2.380 178.487 176.117 -0.017 0.000 1.075 17 I CA 2.047 63.338 61.300 -0.015 0.000 1.334 17 I CB -0.549 37.447 38.000 -0.008 0.000 1.040 17 I HN 0.331 nan 8.210 nan 0.000 0.405 18 I N 0.464 121.024 120.570 -0.018 0.000 2.208 18 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 18 I C 2.535 178.637 176.117 -0.025 0.000 1.097 18 I CA 1.735 63.024 61.300 -0.018 0.000 1.363 18 I CB -0.739 37.251 38.000 -0.017 0.000 1.051 18 I HN 0.260 nan 8.210 nan 0.000 0.413 19 T N -0.586 113.949 114.554 -0.032 0.000 2.833 19 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 19 T C 2.102 176.774 174.700 -0.047 0.000 1.054 19 T CA 1.653 63.727 62.100 -0.043 0.000 1.135 19 T CB -0.207 68.629 68.868 -0.053 0.000 0.869 19 T HN 0.309 nan 8.240 nan 0.000 0.466 20 S N 0.523 116.199 115.700 -0.041 0.000 2.368 20 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 20 S C 1.868 176.452 174.600 -0.026 0.000 1.030 20 S CA 0.815 58.993 58.200 -0.036 0.000 0.999 20 S CB -0.313 62.872 63.200 -0.025 0.000 0.844 20 S HN 0.199 nan 8.310 nan 0.000 0.459 21 L N 1.498 122.709 121.223 -0.020 0.000 2.044 21 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 21 L C 3.005 179.864 176.870 -0.018 0.000 1.075 21 L CA 2.227 57.058 54.840 -0.014 0.000 0.747 21 L CB -1.623 40.429 42.059 -0.011 0.000 0.903 21 L HN 0.558 nan 8.230 nan 0.000 0.435 22 T N -3.744 110.797 114.554 -0.022 0.000 2.857 22 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 22 T C 1.678 176.361 174.700 -0.030 0.000 1.048 22 T CA 0.876 62.962 62.100 -0.024 0.000 1.139 22 T CB -0.521 68.332 68.868 -0.025 0.000 0.874 22 T HN 0.434 nan 8.240 nan 0.000 0.455 23 G N 1.479 110.256 108.800 -0.039 0.000 2.162 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 23 G C 0.165 175.030 174.900 -0.059 0.000 0.976 23 G CA 0.266 45.335 45.100 -0.052 0.000 0.655 23 G HN 0.872 nan 8.290 nan 0.000 0.533 24 R N 0.616 121.085 120.500 -0.051 0.000 2.275 24 R HA 0.490 4.830 4.340 -0.000 0.000 0.326 24 R C -1.508 174.759 176.300 -0.055 0.000 0.973 24 R CA -0.659 55.410 56.100 -0.051 0.000 0.854 24 R CB 0.658 30.936 30.300 -0.038 0.000 1.156 24 R HN 0.081 nan 8.270 nan 0.000 0.487 25 D N 3.452 123.812 120.400 -0.067 0.000 2.414 25 D HA 0.164 4.804 4.640 -0.000 0.000 0.232 25 D C -0.083 176.182 176.300 -0.058 0.000 1.070 25 D CA -0.454 53.505 54.000 -0.068 0.000 0.839 25 D CB 1.408 42.154 40.800 -0.091 0.000 1.079 25 D HN 0.346 nan 8.370 nan 0.000 0.521 26 K N 2.229 122.601 120.400 -0.046 0.000 2.393 26 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 26 K C 0.288 176.867 176.600 -0.036 0.000 1.026 26 K CA -0.155 56.109 56.287 -0.038 0.000 1.064 26 K CB -0.280 32.202 32.500 -0.030 0.000 0.833 26 K HN 0.479 nan 8.250 nan 0.000 0.521 27 N N 2.143 120.819 118.700 -0.041 0.000 2.441 27 N HA -0.065 4.675 4.740 -0.000 0.000 0.251 27 N C 0.043 175.531 175.510 -0.036 0.000 1.242 27 N CA 0.127 53.155 53.050 -0.036 0.000 0.898 27 N CB 0.477 38.939 38.487 -0.040 0.000 1.100 27 N HN 0.099 nan 8.380 nan 0.000 0.443 28 Q N 1.667 121.450 119.800 -0.027 0.000 2.314 28 Q HA 0.222 4.562 4.340 -0.000 0.000 0.258 28 Q C -1.104 174.880 176.000 -0.027 0.000 0.954 28 Q CA -0.435 55.354 55.803 -0.024 0.000 0.890 28 Q CB 0.845 29.575 28.738 -0.014 0.000 1.210 28 Q HN 0.287 nan 8.270 nan 0.000 0.410 29 V N 4.074 123.970 119.914 -0.030 0.000 2.472 29 V HA 0.434 4.554 4.120 -0.000 0.000 0.290 29 V C -0.458 175.623 176.094 -0.023 0.000 1.037 29 V CA -0.350 61.930 62.300 -0.034 0.000 0.908 29 V CB 1.663 33.460 31.823 -0.044 0.000 0.985 29 V HN 0.872 nan 8.190 nan 0.000 0.454 30 E N 1.700 121.886 120.200 -0.024 0.000 2.390 30 E HA 0.680 5.030 4.350 -0.000 0.000 0.277 30 E C -0.233 176.343 176.600 -0.040 0.000 0.939 30 E CA -0.292 56.097 56.400 -0.019 0.000 0.769 30 E CB 2.452 32.152 29.700 0.000 0.000 1.251 30 E HN 1.126 nan 8.360 nan 0.000 0.450 31 G N 1.319 110.090 108.800 -0.048 0.000 2.612 31 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 31 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 31 G C -0.177 174.692 174.900 -0.052 0.000 1.274 31 G CA -0.448 44.606 45.100 -0.076 0.000 0.849 31 G HN 0.524 nan 8.290 nan 0.000 0.595 32 E N -1.439 118.725 120.200 -0.060 0.000 2.307 32 E HA 0.332 4.682 4.350 -0.000 0.000 0.195 32 E C 1.012 177.607 176.600 -0.008 0.000 0.975 32 E CA 0.890 57.273 56.400 -0.027 0.000 0.878 32 E CB 0.747 30.426 29.700 -0.036 0.000 0.845 32 E HN 0.564 nan 8.360 nan 0.000 0.488 33 V N 2.257 122.152 119.914 -0.032 0.000 2.487 33 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 33 V C -0.617 175.456 176.094 -0.035 0.000 1.028 33 V CA -0.963 61.329 62.300 -0.014 0.000 0.860 33 V CB 1.678 33.489 31.823 -0.020 0.000 0.991 33 V HN 0.009 nan 8.190 nan 0.000 0.427 34 Q N 4.002 123.787 119.800 -0.025 0.000 2.256 34 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 34 Q C -0.542 175.408 176.000 -0.082 0.000 0.936 34 Q CA -0.477 55.289 55.803 -0.060 0.000 0.903 34 Q CB 2.677 31.371 28.738 -0.073 0.000 1.263 34 Q HN 0.658 nan 8.270 nan 0.000 0.440 35 I N 1.895 122.405 120.570 -0.100 0.000 2.352 35 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 35 I C 0.013 176.016 176.117 -0.191 0.000 1.036 35 I CA -0.501 60.724 61.300 -0.125 0.000 1.336 35 I CB 0.886 38.830 38.000 -0.092 0.000 1.407 35 I HN 0.123 nan 8.210 nan 0.000 0.497 36 V N 5.493 125.220 119.914 -0.312 0.000 2.864 36 V HA 0.570 4.690 4.120 -0.000 0.000 0.314 36 V C -0.302 175.477 176.094 -0.525 0.000 1.073 36 V CA -0.168 61.872 62.300 -0.434 0.000 0.956 36 V CB 2.579 34.096 31.823 -0.509 0.000 1.023 36 V HN 0.804 nan 8.190 nan 0.000 0.435 37 S N 1.277 116.764 115.700 -0.356 0.000 2.564 37 S HA 0.815 5.285 4.470 -0.000 0.000 0.274 37 S C -0.591 173.958 174.600 -0.085 0.000 1.124 37 S CA -0.554 57.525 58.200 -0.201 0.000 0.869 37 S CB 2.249 65.387 63.200 -0.103 0.000 1.105 37 S HN 1.036 nan 8.310 nan 0.000 0.472 38 T N -1.391 113.184 114.554 0.034 0.000 2.901 38 T HA 0.744 5.094 4.350 -0.000 0.000 0.293 38 T C 0.982 175.717 174.700 0.057 0.000 1.084 38 T CA -0.281 61.861 62.100 0.070 0.000 1.008 38 T CB 1.336 70.296 68.868 0.154 0.000 1.170 38 T HN 0.568 nan 8.240 nan 0.000 0.509 39 A N 0.565 123.410 122.820 0.042 0.000 2.125 39 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 39 A C 2.059 179.671 177.584 0.046 0.000 1.156 39 A CA 1.951 54.008 52.037 0.034 0.000 0.671 39 A CB -1.426 17.589 19.000 0.025 0.000 0.794 39 A HN 0.892 nan 8.150 nan 0.000 0.459 40 T N -0.483 114.110 114.554 0.064 0.000 2.866 40 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 40 T C 0.883 175.639 174.700 0.093 0.000 1.033 40 T CA 1.151 63.292 62.100 0.068 0.000 1.145 40 T CB -0.053 68.853 68.868 0.064 0.000 0.866 40 T HN 0.845 nan 8.240 nan 0.000 0.434 41 Q N -0.442 119.449 119.800 0.150 0.000 2.648 41 Q HA 0.629 4.969 4.340 -0.000 0.000 0.300 41 Q C -1.448 174.718 176.000 0.278 0.000 0.954 41 Q CA -0.968 54.956 55.803 0.201 0.000 0.757 41 Q CB 1.886 30.744 28.738 0.200 0.000 1.482 41 Q HN 0.014 nan 8.270 nan 0.000 0.437 42 T N 0.555 115.271 114.554 0.270 0.000 2.861 42 T HA 0.779 5.129 4.350 -0.000 0.000 0.287 42 T C -1.442 173.438 174.700 0.301 0.000 1.003 42 T CA -0.339 61.847 62.100 0.143 0.000 0.977 42 T CB 0.693 69.579 68.868 0.029 0.000 0.996 42 T HN 0.524 nan 8.240 nan 0.000 0.448 43 F N 2.595 122.554 119.950 0.015 0.000 3.413 43 F HA 0.801 5.328 4.527 -0.000 0.000 0.328 43 F C -1.967 173.845 175.800 0.020 0.000 1.209 43 F CA -1.464 56.548 58.000 0.020 0.000 0.930 43 F CB 0.609 39.620 39.000 0.018 0.000 1.559 43 F HN 0.425 nan 8.300 nan 0.000 0.523 44 L N 0.818 122.153 121.223 0.186 0.000 2.309 44 L HA 0.930 5.270 4.340 -0.000 0.000 0.261 44 L C -0.894 176.074 176.870 0.164 0.000 1.021 44 L CA -1.320 53.565 54.840 0.074 0.000 0.823 44 L CB 1.983 44.097 42.059 0.092 0.000 1.366 44 L HN 0.941 nan 8.230 nan 0.000 0.423 45 A N 0.353 123.242 122.820 0.114 0.000 2.381 45 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 45 A C -0.799 176.884 177.584 0.165 0.000 1.049 45 A CA -0.409 51.751 52.037 0.205 0.000 0.715 45 A CB 1.583 20.717 19.000 0.224 0.000 1.222 45 A HN 0.580 nan 8.150 nan 0.000 0.428 46 T N 1.518 116.203 114.554 0.217 0.000 2.797 46 T HA 0.404 4.754 4.350 -0.000 0.000 0.279 46 T C -0.305 174.534 174.700 0.232 0.000 0.991 46 T CA -0.193 62.016 62.100 0.180 0.000 0.979 46 T CB 0.655 69.620 68.868 0.161 0.000 0.943 46 T HN 0.674 nan 8.240 nan 0.000 0.444 47 C N 4.709 124.105 119.300 0.160 0.000 2.373 47 C HA 0.553 5.013 4.460 -0.000 0.000 0.354 47 C C 0.353 175.452 174.990 0.181 0.000 1.249 47 C CA -0.861 58.258 59.018 0.168 0.000 1.784 47 C CB -1.828 25.968 27.740 0.094 0.000 2.408 47 C HN 0.725 nan 8.230 nan 0.000 0.542 48 I N 3.936 124.675 120.570 0.282 0.000 2.466 48 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 48 I C -0.321 175.941 176.117 0.241 0.000 1.026 48 I CA -0.348 61.090 61.300 0.229 0.000 1.078 48 I CB 1.346 39.472 38.000 0.210 0.000 1.249 48 I HN 0.578 nan 8.210 nan 0.000 0.429 49 N N 4.931 123.724 118.700 0.155 0.000 2.705 49 N HA -0.201 4.539 4.740 -0.000 0.000 0.255 49 N C 0.902 176.494 175.510 0.137 0.000 1.008 49 N CA 1.463 54.595 53.050 0.136 0.000 0.742 49 N CB -0.878 37.691 38.487 0.136 0.000 0.906 49 N HN 1.166 nan 8.380 nan 0.000 0.541 50 G N -3.171 105.696 108.800 0.111 0.000 2.184 50 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 50 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 50 G C -0.011 174.937 174.900 0.081 0.000 0.975 50 G CA 0.475 45.627 45.100 0.087 0.000 0.642 50 G HN 0.609 nan 8.290 nan 0.000 0.536 51 V N 0.124 120.098 119.914 0.101 0.000 2.540 51 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 51 V C 0.480 176.547 176.094 -0.045 0.000 1.035 51 V CA -0.558 61.722 62.300 -0.034 0.000 0.873 51 V CB 1.851 33.577 31.823 -0.162 0.000 0.992 51 V HN 0.554 nan 8.190 nan 0.000 0.428 52 C N 6.387 125.658 119.300 -0.049 0.000 2.256 52 C HA 0.587 5.047 4.460 -0.000 0.000 0.333 52 C C -0.460 174.589 174.990 0.099 0.000 1.183 52 C CA -0.829 58.259 59.018 0.117 0.000 1.692 52 C CB -1.298 26.559 27.740 0.195 0.000 2.274 52 C HN 0.831 nan 8.230 nan 0.000 0.509 53 W N 4.151 125.565 121.300 0.190 0.000 2.512 53 W HA 0.640 5.300 4.660 0.000 0.000 0.335 53 W C 0.658 177.265 176.519 0.147 0.000 1.088 53 W CA -0.122 57.296 57.345 0.121 0.000 1.236 53 W CB 1.662 31.163 29.460 0.069 0.000 1.307 53 W HN 0.655 nan 8.180 nan 0.000 0.567 54 T N -0.042 114.729 114.554 0.363 0.000 2.671 54 T HA 0.459 4.809 4.350 -0.000 0.000 0.300 54 T C -1.261 173.529 174.700 0.150 0.000 1.238 54 T CA -0.743 61.533 62.100 0.293 0.000 1.020 54 T CB 0.429 69.560 68.868 0.437 0.000 1.503 54 T HN 0.377 nan 8.240 nan 0.000 0.497 55 V N 2.355 122.276 119.914 0.011 0.000 2.530 55 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 55 V C 1.086 177.043 176.094 -0.229 0.000 1.048 55 V CA -0.363 61.809 62.300 -0.214 0.000 0.997 55 V CB 0.391 31.793 31.823 -0.702 0.000 0.987 55 V HN 0.920 nan 8.190 nan 0.000 0.477 56 Y N 4.567 124.762 120.300 -0.174 0.000 2.274 56 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 56 Y C 2.483 178.310 175.900 -0.121 0.000 1.145 56 Y CA 2.364 60.398 58.100 -0.110 0.000 1.203 56 Y CB -0.217 38.219 38.460 -0.040 0.000 0.984 56 Y HN 0.917 nan 8.280 nan 0.000 0.533 57 H N -2.449 116.585 119.070 -0.059 0.000 2.567 57 H HA 0.092 4.648 4.556 -0.000 0.000 0.276 57 H C 1.676 176.801 175.328 -0.338 0.000 1.016 57 H CA 0.919 56.876 56.048 -0.152 0.000 1.186 57 H CB -0.216 29.488 29.762 -0.097 0.000 1.351 57 H HN 0.477 nan 8.280 nan 0.000 0.605 58 G N 0.285 108.687 108.800 -0.664 0.000 2.853 58 G HA2 0.190 4.150 3.960 -0.000 0.000 0.202 58 G HA3 0.190 4.150 3.960 -0.000 0.000 0.202 58 G C 1.732 176.356 174.900 -0.459 0.000 1.118 58 G CA 0.366 44.836 45.100 -1.050 0.000 0.831 58 G HN 0.466 nan 8.290 nan 0.000 0.613 59 A N 0.049 122.767 122.820 -0.171 0.000 2.072 59 A HA 0.479 4.799 4.320 -0.000 0.000 0.216 59 A C 2.033 179.553 177.584 -0.107 0.000 1.156 59 A CA 1.552 53.686 52.037 0.161 0.000 0.701 59 A CB -0.800 18.394 19.000 0.323 0.000 0.816 59 A HN 1.720 nan 8.150 nan 0.000 0.458 60 G N -1.131 107.381 108.800 -0.481 0.000 2.622 60 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.307 60 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.307 60 G C 0.856 175.401 174.900 -0.592 0.000 1.226 60 G CA 0.940 45.566 45.100 -0.789 0.000 0.997 60 G HN 0.805 nan 8.290 nan 0.000 0.551 61 T N 1.730 116.158 114.554 -0.210 0.000 3.129 61 T HA 0.335 4.685 4.350 -0.000 0.000 0.267 61 T C 1.208 175.941 174.700 0.055 0.000 1.018 61 T CA 0.504 62.599 62.100 -0.008 0.000 0.903 61 T CB -0.214 68.707 68.868 0.089 0.000 1.067 61 T HN 0.561 nan 8.240 nan 0.000 0.549 62 R N 2.075 122.627 120.500 0.087 0.000 2.811 62 R HA 0.259 4.599 4.340 -0.000 0.000 0.265 62 R C 0.806 177.300 176.300 0.324 0.000 1.026 62 R CA 0.202 56.404 56.100 0.169 0.000 1.142 62 R CB 0.181 30.585 30.300 0.172 0.000 1.027 62 R HN 0.320 nan 8.270 nan 0.000 0.465 63 T N -1.172 113.519 114.554 0.228 0.000 2.874 63 T HA 0.459 4.809 4.350 -0.000 0.000 0.281 63 T C 0.361 175.077 174.700 0.027 0.000 0.994 63 T CA -0.844 61.393 62.100 0.229 0.000 1.015 63 T CB 1.012 69.929 68.868 0.081 0.000 1.028 63 T HN 0.466 nan 8.240 nan 0.000 0.523 64 I N 1.042 121.420 120.570 -0.319 0.000 2.377 64 I HA 0.574 4.744 4.170 -0.000 0.000 0.293 64 I C 0.307 176.205 176.117 -0.364 0.000 0.987 64 I CA -1.249 59.651 61.300 -0.667 0.000 1.185 64 I CB 1.194 38.291 38.000 -1.505 0.000 1.341 64 I HN 0.985 nan 8.210 nan 0.000 0.455 65 A N 5.707 128.358 122.820 -0.280 0.000 2.488 65 A HA 0.498 4.818 4.320 -0.000 0.000 0.249 65 A C 0.017 177.490 177.584 -0.185 0.000 1.083 65 A CA 0.262 52.189 52.037 -0.182 0.000 0.768 65 A CB 0.099 19.012 19.000 -0.144 0.000 1.017 65 A HN 0.803 nan 8.150 nan 0.000 0.496 66 S N 1.938 117.558 115.700 -0.134 0.000 2.697 66 S HA 0.746 5.216 4.470 -0.000 0.000 0.289 66 S C -2.465 172.088 174.600 -0.079 0.000 1.149 66 S CA -0.886 57.246 58.200 -0.114 0.000 0.850 66 S CB 1.728 64.861 63.200 -0.112 0.000 1.151 66 S HN 0.358 nan 8.310 nan 0.000 0.491 67 P HA 0.069 nan 4.420 nan 0.000 0.230 67 P C 0.281 177.557 177.300 -0.041 0.000 1.158 67 P CA 0.876 63.947 63.100 -0.049 0.000 0.769 67 P CB -0.074 31.601 31.700 -0.042 0.000 0.807 68 K N -0.304 120.070 120.400 -0.043 0.000 2.455 68 K HA 0.391 4.711 4.320 -0.000 0.000 0.206 68 K C 0.840 177.419 176.600 -0.035 0.000 1.027 68 K CA 0.171 56.437 56.287 -0.034 0.000 1.113 68 K CB 0.777 33.259 32.500 -0.030 0.000 0.850 68 K HN 0.123 nan 8.250 nan 0.000 0.503 69 G N 1.991 110.765 108.800 -0.043 0.000 2.549 69 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.404 69 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.404 69 G C -3.088 171.781 174.900 -0.052 0.000 1.292 69 G CA -1.277 43.798 45.100 -0.041 0.000 0.935 69 G HN -0.123 nan 8.290 nan 0.000 0.512 70 P HA 0.465 nan 4.420 nan 0.000 0.271 70 P C -0.314 176.965 177.300 -0.036 0.000 1.218 70 P CA -0.311 62.760 63.100 -0.048 0.000 0.780 70 P CB 1.279 32.965 31.700 -0.023 0.000 0.901 71 V N 4.791 124.678 119.914 -0.044 0.000 2.444 71 V HA 0.244 4.364 4.120 -0.000 0.000 0.294 71 V C 0.297 176.460 176.094 0.114 0.000 1.022 71 V CA -0.795 61.505 62.300 0.001 0.000 0.850 71 V CB 1.383 33.181 31.823 -0.040 0.000 0.992 71 V HN 0.392 nan 8.190 nan 0.000 0.426 72 I N 3.501 124.136 120.570 0.109 0.000 2.836 72 I HA 0.163 4.333 4.170 -0.000 0.000 0.285 72 I C 0.826 177.054 176.117 0.184 0.000 1.174 72 I CA 0.034 61.413 61.300 0.132 0.000 1.405 72 I CB 0.299 38.323 38.000 0.040 0.000 1.385 72 I HN 0.695 nan 8.210 nan 0.000 0.594 73 Q N 3.841 123.696 119.800 0.091 0.000 2.392 73 Q HA 0.148 4.488 4.340 -0.000 0.000 0.262 73 Q C 0.722 176.581 176.000 -0.235 0.000 1.003 73 Q CA 0.058 55.746 55.803 -0.192 0.000 0.888 73 Q CB 1.131 29.634 28.738 -0.391 0.000 1.260 73 Q HN 0.534 nan 8.270 nan 0.000 0.435 74 M N 0.840 120.203 119.600 -0.395 0.000 2.357 74 M HA 0.037 4.517 4.480 -0.000 0.000 0.266 74 M C -0.514 175.221 176.300 -0.942 0.000 1.095 74 M CA 1.085 55.975 55.300 -0.682 0.000 1.156 74 M CB 0.552 32.596 32.600 -0.927 0.000 1.365 74 M HN 0.519 nan 8.290 nan 0.000 0.447 75 Y N -1.018 119.140 120.300 -0.237 0.000 2.512 75 Y HA 0.486 5.036 4.550 0.000 0.000 0.348 75 Y C -0.526 175.298 175.900 -0.128 0.000 0.990 75 Y CA -1.299 56.718 58.100 -0.138 0.000 1.033 75 Y CB 1.795 40.193 38.460 -0.104 0.000 1.259 75 Y HN -0.252 nan 8.280 nan 0.000 0.461 76 T N 2.598 117.221 114.554 0.115 0.000 3.172 76 T HA 0.296 4.646 4.350 -0.000 0.000 0.320 76 T C -1.554 173.177 174.700 0.052 0.000 1.085 76 T CA -0.991 61.156 62.100 0.077 0.000 1.052 76 T CB 1.064 69.962 68.868 0.050 0.000 1.107 76 T HN 0.549 nan 8.240 nan 0.000 0.458 77 N N 2.953 121.659 118.700 0.011 0.000 2.640 77 N HA 0.183 4.923 4.740 -0.000 0.000 0.262 77 N C 0.952 176.329 175.510 -0.221 0.000 1.174 77 N CA -0.256 52.753 53.050 -0.068 0.000 0.791 77 N CB 1.372 39.864 38.487 0.010 0.000 1.279 77 N HN 0.312 nan 8.380 nan 0.000 0.535 78 V N 1.563 121.210 119.914 -0.446 0.000 2.453 78 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 78 V C 1.672 177.581 176.094 -0.309 0.000 1.068 78 V CA 1.642 63.526 62.300 -0.694 0.000 1.070 78 V CB -0.126 31.300 31.823 -0.661 0.000 0.664 78 V HN 0.570 nan 8.190 nan 0.000 0.461 79 D N -0.495 119.792 120.400 -0.188 0.000 2.137 79 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 79 D C 2.250 178.501 176.300 -0.080 0.000 0.970 79 D CA 0.930 54.864 54.000 -0.111 0.000 0.837 79 D CB -0.106 40.642 40.800 -0.086 0.000 0.981 79 D HN 0.430 nan 8.370 nan 0.000 0.475 80 Q N 0.593 120.351 119.800 -0.071 0.000 2.435 80 Q HA -0.075 4.265 4.340 -0.000 0.000 0.207 80 Q C -0.018 175.967 176.000 -0.024 0.000 0.956 80 Q CA 0.396 56.167 55.803 -0.052 0.000 0.917 80 Q CB 0.046 28.752 28.738 -0.052 0.000 0.997 80 Q HN 0.214 nan 8.270 nan 0.000 0.497 81 D N -0.555 119.836 120.400 -0.015 0.000 2.835 81 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 81 D C -1.273 175.093 176.300 0.109 0.000 1.130 81 D CA 0.422 54.464 54.000 0.070 0.000 0.738 81 D CB -1.205 39.653 40.800 0.097 0.000 1.090 81 D HN 0.178 nan 8.370 nan 0.000 0.433 82 L N -0.811 120.482 121.223 0.116 0.000 2.354 82 L HA 0.829 5.169 4.340 -0.000 0.000 0.264 82 L C 0.138 177.150 176.870 0.238 0.000 1.008 82 L CA -1.134 53.818 54.840 0.187 0.000 0.819 82 L CB 2.222 44.386 42.059 0.174 0.000 1.339 82 L HN 0.021 nan 8.230 nan 0.000 0.420 83 V N -1.380 118.654 119.914 0.199 0.000 3.087 83 V HA 1.050 5.170 4.120 -0.000 0.000 0.306 83 V C -0.734 175.204 176.094 -0.260 0.000 1.187 83 V CA -0.308 61.950 62.300 -0.069 0.000 0.999 83 V CB 1.859 33.500 31.823 -0.303 0.000 1.049 83 V HN 0.801 nan 8.190 nan 0.000 0.431 84 G N 2.331 110.779 108.800 -0.587 0.000 2.746 84 G HA2 0.664 4.624 3.960 -0.000 0.000 0.297 84 G HA3 0.664 4.624 3.960 -0.000 0.000 0.297 84 G C -1.607 172.932 174.900 -0.601 0.000 1.426 84 G CA -0.595 44.036 45.100 -0.781 0.000 0.989 84 G HN 0.795 nan 8.290 nan 0.000 0.520 85 W N 0.292 121.434 121.300 -0.263 0.000 2.850 85 W HA 0.445 5.105 4.660 -0.000 0.000 0.349 85 W C -2.420 173.986 176.519 -0.188 0.000 1.133 85 W CA -1.956 55.273 57.345 -0.193 0.000 1.117 85 W CB 1.824 31.211 29.460 -0.121 0.000 1.442 85 W HN 0.269 nan 8.180 nan 0.000 0.575 86 P HA 0.082 nan 4.420 nan 0.000 0.268 86 P C -0.248 177.079 177.300 0.045 0.000 1.205 86 P CA 0.281 63.402 63.100 0.035 0.000 0.771 86 P CB 0.413 32.121 31.700 0.014 0.000 0.858 87 A N 5.574 128.413 122.820 0.032 0.000 2.540 87 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 87 A C -1.926 175.659 177.584 0.001 0.000 1.061 87 A CA -0.741 51.313 52.037 0.029 0.000 0.758 87 A CB -1.316 17.707 19.000 0.039 0.000 0.991 87 A HN 0.429 nan 8.150 nan 0.000 0.502 88 P HA 0.049 nan 4.420 nan 0.000 0.267 88 P C -0.428 176.856 177.300 -0.027 0.000 1.200 88 P CA 0.026 63.099 63.100 -0.045 0.000 0.772 88 P CB 0.385 32.044 31.700 -0.069 0.000 0.855 89 Q N 1.573 121.355 119.800 -0.029 0.000 2.289 89 Q HA 0.294 4.634 4.340 -0.000 0.000 0.273 89 Q C 1.422 177.410 176.000 -0.020 0.000 1.029 89 Q CA 1.273 57.064 55.803 -0.019 0.000 0.896 89 Q CB 0.359 29.085 28.738 -0.020 0.000 1.182 89 Q HN 0.888 nan 8.270 nan 0.000 0.385 90 G N 1.895 110.687 108.800 -0.013 0.000 2.307 90 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.210 90 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.210 90 G C 0.365 175.258 174.900 -0.012 0.000 1.005 90 G CA 0.152 45.245 45.100 -0.012 0.000 0.634 90 G HN 0.732 nan 8.290 nan 0.000 0.496 91 S N 0.366 116.058 115.700 -0.013 0.000 2.608 91 S HA 0.734 5.204 4.470 -0.000 0.000 0.261 91 S C 0.184 174.783 174.600 -0.002 0.000 1.314 91 S CA -0.002 58.191 58.200 -0.011 0.000 0.992 91 S CB 1.411 64.606 63.200 -0.008 0.000 0.935 91 S HN 0.618 nan 8.310 nan 0.000 0.564 92 R N 0.283 120.781 120.500 -0.003 0.000 2.621 92 R HA 0.526 4.866 4.340 -0.000 0.000 0.292 92 R C -0.861 175.446 176.300 0.011 0.000 0.969 92 R CA -0.485 55.615 56.100 0.001 0.000 0.887 92 R CB 2.175 32.469 30.300 -0.011 0.000 1.180 92 R HN 0.654 nan 8.270 nan 0.000 0.450 93 S N 2.393 118.107 115.700 0.024 0.000 2.616 93 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 93 S C 0.141 174.753 174.600 0.021 0.000 1.234 93 S CA -0.672 57.553 58.200 0.042 0.000 1.028 93 S CB 0.888 64.127 63.200 0.066 0.000 0.988 93 S HN 0.299 nan 8.310 nan 0.000 0.522 94 L N 1.735 122.974 121.223 0.027 0.000 2.431 94 L HA 0.572 4.912 4.340 -0.000 0.000 0.260 94 L C 0.551 177.438 176.870 0.028 0.000 1.098 94 L CA -0.667 54.165 54.840 -0.014 0.000 0.800 94 L CB 1.252 43.304 42.059 -0.013 0.000 1.210 94 L HN 0.681 nan 8.230 nan 0.000 0.465 95 T N -1.683 112.887 114.554 0.026 0.000 2.887 95 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 95 T C -2.718 172.100 174.700 0.196 0.000 1.021 95 T CA -2.329 59.851 62.100 0.134 0.000 1.000 95 T CB 1.735 70.726 68.868 0.204 0.000 1.034 95 T HN 0.166 nan 8.240 nan 0.000 0.467 96 P HA 0.159 nan 4.420 nan 0.000 0.268 96 P C 0.092 177.457 177.300 0.109 0.000 1.208 96 P CA -0.589 62.564 63.100 0.089 0.000 0.777 96 P CB 0.281 32.001 31.700 0.034 0.000 0.875 97 C N 2.646 121.990 119.300 0.074 0.000 2.605 97 C HA 0.302 4.762 4.460 -0.000 0.000 0.404 97 C C 1.686 176.653 174.990 -0.039 0.000 1.284 97 C CA 0.960 59.990 59.018 0.021 0.000 2.199 97 C CB -0.791 26.970 27.740 0.036 0.000 2.647 97 C HN 0.798 nan 8.230 nan 0.000 0.604 98 T N -0.132 114.365 114.554 -0.096 0.000 2.966 98 T HA -0.015 4.335 4.350 -0.000 0.000 0.254 98 T C 1.419 176.083 174.700 -0.062 0.000 0.961 98 T CA 0.688 62.744 62.100 -0.074 0.000 0.915 98 T CB -0.845 67.967 68.868 -0.092 0.000 1.186 98 T HN 0.969 nan 8.240 nan 0.000 0.505 99 C N 2.524 121.781 119.300 -0.072 0.000 2.466 99 C HA 0.522 4.982 4.460 -0.000 0.000 0.283 99 C C 2.272 177.249 174.990 -0.021 0.000 1.472 99 C CA -0.400 58.592 59.018 -0.045 0.000 1.765 99 C CB -1.959 25.756 27.740 -0.041 0.000 1.724 99 C HN 0.953 nan 8.230 nan 0.000 0.560 100 G N 1.490 110.280 108.800 -0.017 0.000 2.305 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 100 G C 0.171 175.070 174.900 -0.001 0.000 1.036 100 G CA 0.735 45.831 45.100 -0.005 0.000 0.887 100 G HN 1.083 nan 8.290 nan 0.000 0.505 101 S N -1.201 114.498 115.700 -0.001 0.000 2.585 101 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 101 S C 1.441 176.034 174.600 -0.012 0.000 1.339 101 S CA 0.553 58.753 58.200 -0.001 0.000 1.028 101 S CB 1.153 64.359 63.200 0.011 0.000 0.906 101 S HN 0.482 nan 8.310 nan 0.000 0.528 102 S N 1.717 117.405 115.700 -0.019 0.000 2.539 102 S HA 0.217 4.687 4.470 -0.000 0.000 0.221 102 S C -0.802 173.754 174.600 -0.073 0.000 0.987 102 S CA -0.390 57.793 58.200 -0.027 0.000 0.929 102 S CB 0.079 63.273 63.200 -0.009 0.000 0.832 102 S HN 0.702 nan 8.310 nan 0.000 0.492 103 D N 2.378 122.717 120.400 -0.101 0.000 2.427 103 D HA 0.392 5.032 4.640 -0.000 0.000 0.226 103 D C -0.414 175.662 176.300 -0.372 0.000 1.076 103 D CA -0.044 53.829 54.000 -0.212 0.000 0.849 103 D CB 1.199 41.926 40.800 -0.121 0.000 1.052 103 D HN 0.229 nan 8.370 nan 0.000 0.515 104 L N 1.375 122.302 121.223 -0.494 0.000 2.313 104 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 104 L C -0.874 175.500 176.870 -0.826 0.000 1.010 104 L CA -1.135 53.404 54.840 -0.502 0.000 0.814 104 L CB 1.118 42.977 42.059 -0.334 0.000 1.304 104 L HN 0.206 nan 8.230 nan 0.000 0.441 105 Y N 1.167 121.421 120.300 -0.077 0.000 2.331 105 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 105 Y C -0.540 175.310 175.900 -0.084 0.000 1.020 105 Y CA -0.687 57.376 58.100 -0.062 0.000 1.136 105 Y CB 1.837 40.275 38.460 -0.037 0.000 1.157 105 Y HN 0.264 nan 8.280 nan 0.000 0.444 106 L N 4.601 125.823 121.223 -0.002 0.000 2.290 106 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 106 L C -0.903 175.947 176.870 -0.032 0.000 1.078 106 L CA -0.399 54.399 54.840 -0.070 0.000 0.815 106 L CB 0.784 42.737 42.059 -0.177 0.000 1.162 106 L HN 0.422 nan 8.230 nan 0.000 0.435 107 V N 4.877 124.770 119.914 -0.035 0.000 2.364 107 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 107 V C 0.666 176.722 176.094 -0.064 0.000 1.036 107 V CA -0.211 62.075 62.300 -0.023 0.000 0.880 107 V CB 1.004 32.820 31.823 -0.012 0.000 0.991 107 V HN 0.963 nan 8.190 nan 0.000 0.460 108 T N 2.434 116.941 114.554 -0.079 0.000 2.847 108 T HA 0.284 4.634 4.350 -0.000 0.000 0.279 108 T C 1.252 175.861 174.700 -0.151 0.000 0.984 108 T CA -0.474 61.528 62.100 -0.164 0.000 0.988 108 T CB 0.836 69.551 68.868 -0.254 0.000 1.040 108 T HN 0.745 nan 8.240 nan 0.000 0.528 109 R N 0.110 120.446 120.500 -0.274 0.000 2.293 109 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 109 R C 0.823 176.939 176.300 -0.307 0.000 1.091 109 R CA 1.103 57.028 56.100 -0.291 0.000 1.004 109 R CB -0.573 29.525 30.300 -0.337 0.000 0.865 109 R HN 0.726 nan 8.270 nan 0.000 0.469 110 H N 0.464 119.541 119.070 0.011 0.000 2.526 110 H HA 0.302 4.858 4.556 -0.000 0.000 0.274 110 H C 0.822 176.192 175.328 0.069 0.000 0.999 110 H CA 0.366 56.451 56.048 0.062 0.000 1.157 110 H CB 0.762 30.601 29.762 0.129 0.000 1.407 110 H HN 0.404 nan 8.280 nan 0.000 0.568 111 A N 1.206 124.080 122.820 0.091 0.000 2.869 111 A HA -0.186 4.134 4.320 -0.000 0.000 0.280 111 A C -0.583 177.064 177.584 0.105 0.000 1.458 111 A CA 0.777 52.858 52.037 0.073 0.000 0.776 111 A CB -1.819 17.230 19.000 0.081 0.000 1.028 111 A HN 0.333 nan 8.150 nan 0.000 0.547 112 D N -0.605 119.878 120.400 0.138 0.000 2.198 112 D HA 0.523 5.163 4.640 -0.000 0.000 0.247 112 D C 0.089 176.455 176.300 0.111 0.000 1.010 112 D CA 0.417 54.512 54.000 0.158 0.000 0.880 112 D CB 2.013 42.989 40.800 0.293 0.000 1.209 112 D HN 0.866 nan 8.370 nan 0.000 0.451 113 V N 2.466 122.435 119.914 0.092 0.000 2.378 113 V HA 0.560 4.680 4.120 -0.000 0.000 0.288 113 V C -0.425 175.744 176.094 0.125 0.000 1.016 113 V CA -0.668 61.684 62.300 0.085 0.000 0.840 113 V CB 0.773 32.623 31.823 0.045 0.000 0.994 113 V HN 0.498 nan 8.190 nan 0.000 0.431 114 I N 5.199 125.849 120.570 0.133 0.000 2.441 114 I HA 0.748 4.918 4.170 -0.000 0.000 0.295 114 I C -2.641 173.558 176.117 0.137 0.000 0.994 114 I CA -2.590 58.792 61.300 0.137 0.000 1.144 114 I CB 2.449 40.523 38.000 0.124 0.000 1.314 114 I HN 0.406 nan 8.210 nan 0.000 0.445 115 P HA 0.157 nan 4.420 nan 0.000 0.276 115 P C -0.656 176.590 177.300 -0.090 0.000 1.230 115 P CA -0.009 63.094 63.100 0.004 0.000 0.776 115 P CB 1.658 33.418 31.700 0.100 0.000 0.888 116 V N 1.330 121.119 119.914 -0.208 0.000 2.760 116 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 116 V C -0.494 175.507 176.094 -0.154 0.000 1.077 116 V CA -1.065 61.157 62.300 -0.131 0.000 0.910 116 V CB 2.474 34.234 31.823 -0.106 0.000 1.008 116 V HN 0.330 nan 8.190 nan 0.000 0.424 117 R N 3.038 123.492 120.500 -0.076 0.000 2.265 117 R HA 0.456 4.796 4.340 -0.000 0.000 0.319 117 R C -0.064 176.231 176.300 -0.009 0.000 1.006 117 R CA -0.607 55.458 56.100 -0.059 0.000 0.880 117 R CB 1.243 31.525 30.300 -0.031 0.000 1.077 117 R HN 0.980 nan 8.270 nan 0.000 0.454 118 R N 2.862 123.360 120.500 -0.003 0.000 2.370 118 R HA 0.020 4.360 4.340 -0.000 0.000 0.309 118 R C 0.254 176.590 176.300 0.060 0.000 1.059 118 R CA 0.164 56.306 56.100 0.070 0.000 0.981 118 R CB 0.509 30.852 30.300 0.073 0.000 0.972 118 R HN 0.339 nan 8.270 nan 0.000 0.437 119 R N 1.752 122.298 120.500 0.077 0.000 2.397 119 R HA 0.333 4.673 4.340 -0.000 0.000 0.241 119 R C -0.124 176.192 176.300 0.026 0.000 0.914 119 R CA 0.309 56.434 56.100 0.041 0.000 1.071 119 R CB 1.590 31.911 30.300 0.035 0.000 1.116 119 R HN 0.864 nan 8.270 nan 0.000 0.524 120 G N -1.453 107.369 108.800 0.036 0.000 2.317 120 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.293 120 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.293 120 G C -0.713 174.177 174.900 -0.016 0.000 1.287 120 G CA -0.603 44.495 45.100 -0.004 0.000 0.850 120 G HN 0.001 nan 8.290 nan 0.000 0.515 121 D N -0.434 119.923 120.400 -0.071 0.000 2.178 121 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 121 D C 2.185 178.269 176.300 -0.360 0.000 0.980 121 D CA 2.269 56.204 54.000 -0.108 0.000 0.842 121 D CB 0.173 40.910 40.800 -0.103 0.000 0.948 121 D HN 0.481 nan 8.370 nan 0.000 0.472 122 S N -1.397 113.980 115.700 -0.537 0.000 2.937 122 S HA 0.330 4.800 4.470 -0.000 0.000 0.252 122 S C 0.371 174.420 174.600 -0.919 0.000 1.022 122 S CA -0.728 56.822 58.200 -1.085 0.000 1.079 122 S CB 0.840 63.694 63.200 -0.578 0.000 1.035 122 S HN -0.100 nan 8.310 nan 0.000 0.594 123 R N 0.349 120.606 120.500 -0.405 0.000 2.808 123 R HA 0.824 5.164 4.340 -0.000 0.000 0.272 123 R C -0.601 175.856 176.300 0.262 0.000 0.995 123 R CA -0.245 55.851 56.100 -0.006 0.000 0.917 123 R CB 1.893 32.180 30.300 -0.021 0.000 1.217 123 R HN 0.366 nan 8.270 nan 0.000 0.471 124 G N 0.085 109.035 108.800 0.251 0.000 2.755 124 G HA2 0.357 4.317 3.960 -0.000 0.000 0.297 124 G HA3 0.357 4.317 3.960 -0.000 0.000 0.297 124 G C -1.265 173.699 174.900 0.106 0.000 1.441 124 G CA -0.481 44.728 45.100 0.181 0.000 0.964 124 G HN 0.485 nan 8.290 nan 0.000 0.540 125 S N 0.935 116.668 115.700 0.056 0.000 2.525 125 S HA 0.683 5.153 4.470 -0.000 0.000 0.290 125 S C 0.060 174.672 174.600 0.020 0.000 1.152 125 S CA -0.824 57.400 58.200 0.041 0.000 1.072 125 S CB 1.623 64.841 63.200 0.030 0.000 1.027 125 S HN 0.598 nan 8.310 nan 0.000 0.500 126 L N 3.451 124.690 121.223 0.026 0.000 2.418 126 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 126 L C 1.182 178.062 176.870 0.016 0.000 1.135 126 L CA -0.737 54.114 54.840 0.018 0.000 0.870 126 L CB 0.214 42.293 42.059 0.034 0.000 1.154 126 L HN 0.668 nan 8.230 nan 0.000 0.462 127 L N 1.793 123.021 121.223 0.008 0.000 2.131 127 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 127 L C 0.714 177.596 176.870 0.019 0.000 1.092 127 L CA 1.416 56.263 54.840 0.012 0.000 0.759 127 L CB -0.538 41.529 42.059 0.014 0.000 0.903 127 L HN 0.610 nan 8.230 nan 0.000 0.435 128 S N 0.826 116.541 115.700 0.024 0.000 2.664 128 S HA 0.345 4.815 4.470 -0.000 0.000 0.262 128 S C -2.303 172.316 174.600 0.032 0.000 1.229 128 S CA -0.964 57.250 58.200 0.023 0.000 1.151 128 S CB 1.960 65.171 63.200 0.018 0.000 1.054 128 S HN 0.045 nan 8.310 nan 0.000 0.483 129 P HA 0.193 nan 4.420 nan 0.000 0.266 129 P C -0.696 176.634 177.300 0.050 0.000 1.195 129 P CA -0.311 62.816 63.100 0.046 0.000 0.768 129 P CB 0.626 32.349 31.700 0.039 0.000 0.838 130 R N 2.277 122.829 120.500 0.087 0.000 2.854 130 R HA 0.545 4.885 4.340 -0.000 0.000 0.271 130 R C -2.470 173.907 176.300 0.128 0.000 0.994 130 R CA -2.361 53.802 56.100 0.105 0.000 0.945 130 R CB 0.996 31.441 30.300 0.241 0.000 1.194 130 R HN 0.368 nan 8.270 nan 0.000 0.476 131 P HA 0.124 nan 4.420 nan 0.000 0.272 131 P C 1.151 178.548 177.300 0.162 0.000 1.223 131 P CA -0.194 62.976 63.100 0.116 0.000 0.784 131 P CB 0.514 32.269 31.700 0.092 0.000 0.923 132 I N 0.072 120.719 120.570 0.129 0.000 2.567 132 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 132 I C 1.880 178.084 176.117 0.145 0.000 1.184 132 I CA 1.729 63.111 61.300 0.136 0.000 1.451 132 I CB -1.158 36.909 38.000 0.111 0.000 1.089 132 I HN 0.233 nan 8.210 nan 0.000 0.441 133 S N 1.037 116.824 115.700 0.146 0.000 2.399 133 S HA -0.283 4.187 4.470 -0.000 0.000 0.231 133 S C 2.111 176.836 174.600 0.208 0.000 1.022 133 S CA 1.078 59.368 58.200 0.150 0.000 0.983 133 S CB -1.063 62.213 63.200 0.125 0.000 0.803 133 S HN 0.691 nan 8.310 nan 0.000 0.480 134 Y N 1.703 122.065 120.300 0.103 0.000 2.263 134 Y HA 0.217 4.767 4.550 -0.000 0.000 0.292 134 Y C 1.740 177.746 175.900 0.178 0.000 1.130 134 Y CA 0.591 58.767 58.100 0.127 0.000 1.179 134 Y CB -0.444 38.059 38.460 0.071 0.000 0.998 134 Y HN 0.230 nan 8.280 nan 0.000 0.532 135 L N 0.562 121.733 121.223 -0.088 0.000 2.492 135 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 135 L C 0.810 177.718 176.870 0.063 0.000 1.132 135 L CA 0.586 55.343 54.840 -0.137 0.000 0.850 135 L CB -1.056 41.001 42.059 -0.003 0.000 0.966 135 L HN -0.128 nan 8.230 nan 0.000 0.454 136 K N 0.603 121.064 120.400 0.103 0.000 2.484 136 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 136 K C 1.251 177.911 176.600 0.100 0.000 1.013 136 K CA 0.911 57.276 56.287 0.130 0.000 1.029 136 K CB -0.128 32.450 32.500 0.130 0.000 0.902 136 K HN 0.343 nan 8.250 nan 0.000 0.481 137 G N 2.402 111.282 108.800 0.133 0.000 2.176 137 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 137 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 137 G C 0.738 175.708 174.900 0.117 0.000 0.979 137 G CA 0.540 45.710 45.100 0.117 0.000 0.641 137 G HN 0.512 nan 8.290 nan 0.000 0.530 138 S N 0.403 116.207 115.700 0.174 0.000 2.556 138 S HA 0.349 4.819 4.470 -0.000 0.000 0.216 138 S C 1.200 176.081 174.600 0.468 0.000 0.970 138 S CA 0.506 58.840 58.200 0.222 0.000 0.912 138 S CB 0.362 63.592 63.200 0.051 0.000 0.790 138 S HN 0.565 nan 8.310 nan 0.000 0.504 139 S N 1.402 117.322 115.700 0.366 0.000 2.544 139 S HA 0.387 4.857 4.470 -0.000 0.000 0.290 139 S C 1.390 176.119 174.600 0.216 0.000 1.276 139 S CA 0.630 58.920 58.200 0.149 0.000 1.075 139 S CB 0.525 63.722 63.200 -0.004 0.000 0.849 139 S HN 0.703 nan 8.310 nan 0.000 0.494 140 G N 2.555 111.466 108.800 0.184 0.000 2.213 140 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.226 140 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.226 140 G C 0.394 175.418 174.900 0.207 0.000 0.992 140 G CA -0.276 44.947 45.100 0.206 0.000 0.632 140 G HN 1.095 nan 8.290 nan 0.000 0.511 141 G N 0.830 109.764 108.800 0.223 0.000 2.606 141 G HA2 0.584 4.544 3.960 -0.000 0.000 0.252 141 G HA3 0.584 4.544 3.960 -0.000 0.000 0.252 141 G C -1.912 173.064 174.900 0.126 0.000 1.206 141 G CA -0.225 44.965 45.100 0.149 0.000 0.861 141 G HN 0.339 nan 8.290 nan 0.000 0.561 142 P HA 0.356 nan 4.420 nan 0.000 0.286 142 P C -1.059 176.232 177.300 -0.014 0.000 1.261 142 P CA -0.599 62.520 63.100 0.031 0.000 0.821 142 P CB 1.953 33.665 31.700 0.021 0.000 1.013 143 L N 3.028 124.210 121.223 -0.069 0.000 2.298 143 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 143 L C -0.129 176.679 176.870 -0.103 0.000 1.013 143 L CA -0.580 54.168 54.840 -0.153 0.000 0.824 143 L CB 1.032 42.860 42.059 -0.385 0.000 1.221 143 L HN 0.222 nan 8.230 nan 0.000 0.418 144 L N 3.176 124.383 121.223 -0.025 0.000 2.334 144 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 144 L C 0.210 177.133 176.870 0.089 0.000 1.036 144 L CA -0.538 54.327 54.840 0.041 0.000 0.807 144 L CB 1.432 43.534 42.059 0.073 0.000 1.231 144 L HN 0.742 nan 8.230 nan 0.000 0.438 145 C N 1.914 121.275 119.300 0.103 0.000 2.403 145 C HA 0.484 4.944 4.460 -0.000 0.000 0.361 145 C C -0.845 174.283 174.990 0.230 0.000 1.274 145 C CA -1.272 57.817 59.018 0.119 0.000 2.433 145 C CB 0.771 28.563 27.740 0.087 0.000 2.323 145 C HN 0.794 nan 8.230 nan 0.000 0.614 146 P HA -0.103 nan 4.420 nan 0.000 0.220 146 P C 1.068 178.441 177.300 0.120 0.000 1.144 146 P CA 2.672 65.916 63.100 0.240 0.000 0.800 146 P CB -0.196 31.633 31.700 0.215 0.000 0.772 147 A N -0.788 122.121 122.820 0.149 0.000 2.275 147 A HA 0.475 4.795 4.320 -0.000 0.000 0.212 147 A C 1.532 179.226 177.584 0.184 0.000 1.201 147 A CA 0.573 52.715 52.037 0.175 0.000 0.843 147 A CB -0.935 18.194 19.000 0.214 0.000 0.873 147 A HN 0.249 nan 8.150 nan 0.000 0.492 148 G N -0.426 108.444 108.800 0.116 0.000 2.171 148 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.238 148 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.238 148 G C -0.141 174.666 174.900 -0.156 0.000 1.039 148 G CA 0.204 45.294 45.100 -0.018 0.000 0.759 148 G HN 0.702 nan 8.290 nan 0.000 0.501 149 H N -0.331 118.750 119.070 0.019 0.000 2.499 149 H HA 0.620 5.176 4.556 -0.000 0.000 0.340 149 H C 0.640 175.968 175.328 0.001 0.000 1.148 149 H CA -0.119 55.935 56.048 0.011 0.000 1.215 149 H CB 1.889 31.657 29.762 0.010 0.000 1.529 149 H HN 0.501 nan 8.280 nan 0.000 0.510 150 A N 2.470 125.340 122.820 0.084 0.000 2.484 150 A HA 0.183 4.503 4.320 -0.000 0.000 0.268 150 A C 0.944 178.540 177.584 0.019 0.000 1.114 150 A CA -0.235 51.821 52.037 0.031 0.000 0.780 150 A CB -0.060 18.951 19.000 0.018 0.000 1.061 150 A HN 0.539 nan 8.150 nan 0.000 0.505 151 V N 2.768 122.666 119.914 -0.027 0.000 2.922 151 V HA 0.388 4.508 4.120 -0.000 0.000 0.242 151 V C 1.341 177.406 176.094 -0.047 0.000 1.094 151 V CA 1.459 63.730 62.300 -0.048 0.000 1.106 151 V CB -0.171 31.582 31.823 -0.117 0.000 0.799 151 V HN 1.183 nan 8.190 nan 0.000 0.474 152 G N -0.686 108.053 108.800 -0.101 0.000 2.495 152 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 152 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 152 G C -2.499 172.406 174.900 0.008 0.000 1.397 152 G CA -0.520 44.583 45.100 0.006 0.000 0.790 152 G HN -0.087 nan 8.290 nan 0.000 0.486 153 L N 0.481 121.777 121.223 0.122 0.000 2.341 153 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 153 L C -0.312 176.713 176.870 0.258 0.000 1.005 153 L CA -0.938 53.988 54.840 0.143 0.000 0.818 153 L CB 1.439 43.559 42.059 0.102 0.000 1.259 153 L HN 0.533 nan 8.230 nan 0.000 0.418 154 F N 3.678 123.683 119.950 0.092 0.000 2.608 154 F HA 0.120 4.647 4.527 -0.000 0.000 0.380 154 F C 1.228 177.112 175.800 0.141 0.000 1.083 154 F CA 0.668 58.740 58.000 0.120 0.000 1.266 154 F CB 0.386 39.428 39.000 0.069 0.000 1.076 154 F HN 0.658 nan 8.300 nan 0.000 0.574 155 R N 3.523 123.832 120.500 -0.318 0.000 2.215 155 R HA 0.609 4.949 4.340 -0.000 0.000 0.190 155 R C -0.768 175.223 176.300 -0.516 0.000 0.968 155 R CA 0.621 56.550 56.100 -0.285 0.000 1.122 155 R CB 0.407 30.682 30.300 -0.042 0.000 1.151 155 R HN 0.685 nan 8.270 nan 0.000 0.582 156 A N 0.287 122.784 122.820 -0.538 0.000 2.606 156 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 156 A C -1.642 175.915 177.584 -0.046 0.000 1.082 156 A CA -0.468 51.361 52.037 -0.347 0.000 0.685 156 A CB 1.573 20.460 19.000 -0.189 0.000 1.284 156 A HN 0.314 nan 8.150 nan 0.000 0.408 157 A N 0.144 123.015 122.820 0.086 0.000 2.303 157 A HA 0.646 4.966 4.320 -0.000 0.000 0.317 157 A C -0.564 177.091 177.584 0.118 0.000 1.149 157 A CA -0.408 51.768 52.037 0.233 0.000 0.822 157 A CB 0.751 19.905 19.000 0.257 0.000 1.131 157 A HN 1.399 nan 8.150 nan 0.000 0.493 158 V N 2.478 122.464 119.914 0.121 0.000 2.259 158 V HA 0.332 4.452 4.120 -0.000 0.000 0.267 158 V C 0.099 176.234 176.094 0.069 0.000 1.051 158 V CA -0.483 61.861 62.300 0.073 0.000 0.830 158 V CB -0.759 31.104 31.823 0.067 0.000 1.080 158 V HN 1.073 nan 8.190 nan 0.000 0.467 159 C N 2.093 121.427 119.300 0.058 0.000 2.771 159 C HA 1.061 5.521 4.460 -0.000 0.000 0.333 159 C C 0.160 175.172 174.990 0.038 0.000 1.267 159 C CA -0.508 58.542 59.018 0.054 0.000 1.721 159 C CB 1.653 29.432 27.740 0.065 0.000 2.222 159 C HN 0.793 nan 8.230 nan 0.000 0.485 160 T N -1.701 112.874 114.554 0.036 0.000 3.012 160 T HA 0.634 4.984 4.350 -0.000 0.000 0.330 160 T C -0.124 174.592 174.700 0.028 0.000 1.321 160 T CA -0.595 61.522 62.100 0.027 0.000 1.067 160 T CB 1.182 70.063 68.868 0.022 0.000 1.235 160 T HN 1.080 nan 8.240 nan 0.000 0.479 161 R N 0.609 121.124 120.500 0.024 0.000 3.946 161 R HA -0.220 4.120 4.340 -0.000 0.000 0.329 161 R C 1.295 177.613 176.300 0.030 0.000 1.209 161 R CA 1.546 57.660 56.100 0.024 0.000 0.909 161 R CB -2.331 27.981 30.300 0.021 0.000 1.355 161 R HN 2.319 nan 8.270 nan 0.000 0.539 162 G N -1.792 107.029 108.800 0.036 0.000 2.157 162 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 162 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 162 G C -0.008 174.925 174.900 0.055 0.000 0.982 162 G CA 0.070 45.197 45.100 0.045 0.000 0.650 162 G HN 0.286 nan 8.290 nan 0.000 0.527 163 V N 0.704 120.649 119.914 0.052 0.000 2.495 163 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 163 V C 0.547 176.680 176.094 0.065 0.000 1.031 163 V CA -0.373 61.963 62.300 0.059 0.000 0.871 163 V CB 1.762 33.613 31.823 0.046 0.000 0.988 163 V HN 1.133 nan 8.190 nan 0.000 0.432 164 A N 3.928 126.798 122.820 0.082 0.000 2.276 164 A HA 0.655 4.975 4.320 -0.000 0.000 0.300 164 A C 0.502 178.131 177.584 0.075 0.000 1.235 164 A CA -0.377 51.714 52.037 0.089 0.000 0.867 164 A CB 0.540 19.609 19.000 0.115 0.000 1.137 164 A HN 0.884 nan 8.150 nan 0.000 0.527 165 K N 1.271 121.710 120.400 0.066 0.000 2.370 165 K HA 0.465 4.785 4.320 -0.000 0.000 0.194 165 K C 0.515 177.149 176.600 0.058 0.000 1.070 165 K CA 1.197 57.516 56.287 0.053 0.000 0.998 165 K CB 0.764 33.289 32.500 0.042 0.000 0.911 165 K HN 0.780 nan 8.250 nan 0.000 0.533 166 A N 0.137 123.002 122.820 0.075 0.000 2.569 166 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 166 A C -1.343 176.325 177.584 0.140 0.000 1.136 166 A CA -0.701 51.390 52.037 0.090 0.000 0.710 166 A CB 1.385 20.431 19.000 0.077 0.000 1.303 166 A HN 0.013 nan 8.150 nan 0.000 0.413 167 V N -1.377 118.650 119.914 0.188 0.000 2.789 167 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 167 V C -1.022 175.262 176.094 0.316 0.000 1.073 167 V CA -0.714 61.778 62.300 0.319 0.000 0.921 167 V CB 1.960 33.999 31.823 0.360 0.000 1.009 167 V HN 0.865 nan 8.190 nan 0.000 0.426 168 D N 3.182 123.743 120.400 0.270 0.000 2.193 168 D HA 0.594 5.234 4.640 -0.000 0.000 0.244 168 D C -1.152 175.273 176.300 0.208 0.000 1.064 168 D CA -0.149 53.919 54.000 0.115 0.000 0.845 168 D CB 1.854 42.656 40.800 0.003 0.000 1.148 168 D HN 0.633 nan 8.370 nan 0.000 0.464 169 F N 1.242 121.228 119.950 0.060 0.000 2.629 169 F HA 0.580 5.107 4.527 -0.000 0.000 0.316 169 F C -1.056 174.749 175.800 0.007 0.000 1.081 169 F CA -1.265 56.770 58.000 0.059 0.000 0.954 169 F CB 0.753 39.815 39.000 0.103 0.000 1.337 169 F HN 0.065 nan 8.300 nan 0.000 0.474 170 I N 4.218 124.919 120.570 0.219 0.000 2.287 170 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 170 I C -2.160 174.068 176.117 0.184 0.000 1.069 170 I CA -2.071 59.271 61.300 0.070 0.000 1.237 170 I CB 0.901 38.911 38.000 0.017 0.000 1.418 170 I HN 0.327 nan 8.210 nan 0.000 0.481 171 P HA -0.081 nan 4.420 nan 0.000 0.267 171 P C 0.946 178.260 177.300 0.022 0.000 1.200 171 P CA 0.085 63.307 63.100 0.203 0.000 0.772 171 P CB 1.620 33.378 31.700 0.096 0.000 0.855 172 V N 2.212 122.126 119.914 0.000 0.000 2.982 172 V HA -0.238 3.882 4.120 -0.000 0.000 0.265 172 V C 1.937 177.948 176.094 -0.138 0.000 1.122 172 V CA 2.020 64.255 62.300 -0.109 0.000 1.143 172 V CB -1.132 30.648 31.823 -0.072 0.000 0.726 172 V HN 0.489 nan 8.190 nan 0.000 0.507 173 E N 0.291 120.440 120.200 -0.085 0.000 2.107 173 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 173 E C 1.936 178.461 176.600 -0.125 0.000 0.982 173 E CA 1.349 57.697 56.400 -0.087 0.000 0.809 173 E CB -0.344 29.325 29.700 -0.052 0.000 0.756 173 E HN 0.581 nan 8.360 nan 0.000 0.459 174 N N 0.104 118.719 118.700 -0.142 0.000 2.364 174 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 174 N C 1.231 176.589 175.510 -0.253 0.000 1.022 174 N CA 0.550 53.504 53.050 -0.161 0.000 0.883 174 N CB -0.069 38.333 38.487 -0.141 0.000 0.965 174 N HN 0.077 nan 8.380 nan 0.000 0.438 175 L N 1.180 122.166 121.223 -0.395 0.000 2.027 175 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 175 L C 2.232 178.873 176.870 -0.382 0.000 1.074 175 L CA 1.479 55.899 54.840 -0.700 0.000 0.745 175 L CB -0.638 40.842 42.059 -0.965 0.000 0.898 175 L HN 0.092 nan 8.230 nan 0.000 0.433 176 E N -0.654 119.406 120.200 -0.232 0.000 2.077 176 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 176 E C 2.109 178.655 176.600 -0.091 0.000 0.989 176 E CA 1.716 58.042 56.400 -0.123 0.000 0.800 176 E CB -0.266 29.384 29.700 -0.082 0.000 0.746 176 E HN 0.478 nan 8.360 nan 0.000 0.452 177 T N 0.525 115.022 114.554 -0.096 0.000 2.746 177 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 177 T C 1.944 176.619 174.700 -0.042 0.000 1.039 177 T CA 1.709 63.773 62.100 -0.061 0.000 1.142 177 T CB -0.337 68.492 68.868 -0.065 0.000 0.866 177 T HN 0.155 nan 8.240 nan 0.000 0.444 178 T N 2.097 116.614 114.554 -0.062 0.000 2.821 178 T HA 0.076 4.426 4.350 -0.000 0.000 0.267 178 T C 2.000 176.728 174.700 0.046 0.000 1.046 178 T CA 0.918 63.026 62.100 0.012 0.000 1.139 178 T CB -0.281 68.613 68.868 0.043 0.000 0.871 178 T HN 0.333 nan 8.240 nan 0.000 0.454 179 M N 0.322 119.872 119.600 -0.083 0.000 2.319 179 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 179 M C 2.393 178.735 176.300 0.070 0.000 1.068 179 M CA 1.089 56.285 55.300 -0.173 0.000 1.118 179 M CB -0.255 32.166 32.600 -0.298 0.000 1.395 179 M HN 0.034 nan 8.290 nan 0.000 0.435 180 R N 0.634 121.154 120.500 0.032 0.000 2.275 180 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 180 R C 0.374 176.708 176.300 0.056 0.000 0.989 180 R CA 0.620 56.746 56.100 0.044 0.000 1.016 180 R CB 0.375 30.683 30.300 0.014 0.000 0.918 180 R HN 0.368 nan 8.270 nan 0.000 0.473 181 S N 0.000 115.742 115.700 0.069 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.237 58.200 0.063 0.000 1.107 181 S CB 0.000 63.219 63.200 0.032 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517