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 2v4y_1_B DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNGVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTXX XXXXPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.574 177.584 -0.017 0.000 1.274 5 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 5 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 6 K N 2.306 122.691 120.400 -0.024 0.000 2.207 6 K HA 0.780 5.118 4.320 0.029 0.000 0.255 6 K C -2.897 173.677 176.600 -0.043 0.000 0.941 6 K CA -1.781 54.488 56.287 -0.029 0.000 0.825 6 K CB 1.807 34.289 32.500 -0.030 0.000 1.119 6 K HN 0.451 nan 8.250 nan 0.000 0.430 7 P HA 0.125 nan 4.420 nan 0.000 0.293 7 P C 0.026 177.258 177.300 -0.114 0.000 1.291 7 P CA -0.743 62.320 63.100 -0.062 0.000 0.867 7 P CB 1.482 33.176 31.700 -0.010 0.000 1.074 8 V N -1.574 118.188 119.914 -0.253 0.000 3.646 8 V HA 0.270 4.407 4.120 0.029 0.000 0.277 8 V C -0.448 175.372 176.094 -0.457 0.000 1.274 8 V CA 0.393 62.461 62.300 -0.387 0.000 1.164 8 V CB -1.781 29.722 31.823 -0.535 0.000 0.926 8 V HN 0.352 nan 8.190 nan 0.000 0.442 9 Y N 0.843 121.135 120.300 -0.013 0.000 2.373 9 Y HA 0.462 5.032 4.550 0.033 0.000 0.336 9 Y C 1.155 177.053 175.900 -0.004 0.000 0.979 9 Y CA -1.074 57.022 58.100 -0.007 0.000 1.080 9 Y CB 2.344 40.797 38.460 -0.013 0.000 1.190 9 Y HN 0.017 nan 8.280 nan 0.000 0.446 10 K N 1.713 122.210 120.400 0.162 0.000 2.262 10 K HA 0.187 4.525 4.320 0.029 0.000 0.200 10 K C 0.378 177.025 176.600 0.078 0.000 1.049 10 K CA 0.428 56.770 56.287 0.091 0.000 0.979 10 K CB 0.891 33.429 32.500 0.062 0.000 0.773 10 K HN 0.512 nan 8.250 nan 0.000 0.474 11 R N 1.549 122.098 120.500 0.083 0.000 2.515 11 R HA 0.356 4.713 4.340 0.029 0.000 0.291 11 R C -1.392 174.911 176.300 0.005 0.000 1.046 11 R CA -0.724 55.402 56.100 0.044 0.000 0.914 11 R CB 1.202 31.526 30.300 0.040 0.000 1.191 11 R HN 0.343 nan 8.270 nan 0.000 0.435 12 I N 1.059 121.619 120.570 -0.017 0.000 2.846 12 I HA 0.565 4.752 4.170 0.029 0.000 0.307 12 I C -1.479 174.616 176.117 -0.038 0.000 1.053 12 I CA -1.267 59.985 61.300 -0.079 0.000 1.050 12 I CB 2.221 40.158 38.000 -0.106 0.000 1.239 12 I HN 0.547 nan 8.210 nan 0.000 0.439 13 L N 5.159 126.354 121.223 -0.046 0.000 2.295 13 L HA 0.491 4.849 4.340 0.029 0.000 0.281 13 L C -1.044 175.829 176.870 0.006 0.000 1.018 13 L CA -0.836 53.998 54.840 -0.010 0.000 0.841 13 L CB 1.344 43.400 42.059 -0.005 0.000 1.218 13 L HN 0.675 nan 8.230 nan 0.000 0.424 14 L N 5.883 127.123 121.223 0.028 0.000 2.281 14 L HA 0.379 4.737 4.340 0.029 0.000 0.285 14 L C -0.390 176.518 176.870 0.064 0.000 1.074 14 L CA 0.295 55.176 54.840 0.068 0.000 0.817 14 L CB 0.511 42.617 42.059 0.079 0.000 1.168 14 L HN 0.463 nan 8.230 nan 0.000 0.434 15 K N 6.961 127.406 120.400 0.075 0.000 2.293 15 K HA 0.418 4.756 4.320 0.029 0.000 0.267 15 K C -1.501 175.123 176.600 0.041 0.000 1.010 15 K CA -0.420 55.897 56.287 0.049 0.000 0.875 15 K CB 0.568 33.094 32.500 0.044 0.000 1.106 15 K HN 0.734 nan 8.250 nan 0.000 0.450 16 L N 1.835 123.076 121.223 0.030 0.000 2.331 16 L HA 0.351 4.709 4.340 0.029 0.000 0.275 16 L C 0.632 177.509 176.870 0.012 0.000 1.022 16 L CA -0.904 53.945 54.840 0.015 0.000 0.812 16 L CB 1.719 43.792 42.059 0.022 0.000 1.257 16 L HN 0.559 nan 8.230 nan 0.000 0.435 17 S N 0.547 116.248 115.700 0.000 0.000 2.565 17 S HA 0.293 4.780 4.470 0.029 0.000 0.274 17 S C 1.227 175.838 174.600 0.017 0.000 1.309 17 S CA -0.012 58.194 58.200 0.010 0.000 1.043 17 S CB 1.510 64.710 63.200 -0.001 0.000 0.939 17 S HN 0.785 nan 8.310 nan 0.000 0.504 18 G N 2.999 111.817 108.800 0.031 0.000 2.469 18 G HA2 -0.221 3.757 3.960 0.029 0.000 0.219 18 G HA3 -0.221 3.757 3.960 0.029 0.000 0.219 18 G C 1.022 175.940 174.900 0.031 0.000 1.150 18 G CA 1.141 46.264 45.100 0.039 0.000 0.763 18 G HN 0.812 nan 8.290 nan 0.000 0.561 19 E N 0.600 120.816 120.200 0.026 0.000 2.267 19 E HA 0.025 4.393 4.350 0.029 0.000 0.197 19 E C 2.685 179.288 176.600 0.005 0.000 0.998 19 E CA 0.843 57.254 56.400 0.018 0.000 0.830 19 E CB -0.337 29.371 29.700 0.013 0.000 0.751 19 E HN 0.425 nan 8.360 nan 0.000 0.491 20 A N 0.296 123.117 122.820 0.001 0.000 2.084 20 A HA -0.158 4.180 4.320 0.029 0.000 0.221 20 A C 1.801 179.383 177.584 -0.002 0.000 1.161 20 A CA 1.078 53.111 52.037 -0.006 0.000 0.653 20 A CB -0.379 18.616 19.000 -0.008 0.000 0.802 20 A HN 0.252 nan 8.150 nan 0.000 0.457 21 L N -1.184 120.040 121.223 0.002 0.000 2.640 21 L HA 0.109 4.467 4.340 0.029 0.000 0.230 21 L C 0.732 177.591 176.870 -0.018 0.000 1.123 21 L CA -0.294 54.545 54.840 -0.002 0.000 0.900 21 L CB -0.254 41.810 42.059 0.008 0.000 1.146 21 L HN 0.396 nan 8.230 nan 0.000 0.484 22 Q N 0.569 120.357 119.800 -0.020 0.000 2.395 22 Q HA 0.181 4.538 4.340 0.029 0.000 0.271 22 Q C 0.730 176.685 176.000 -0.076 0.000 1.026 22 Q CA 0.277 56.051 55.803 -0.050 0.000 0.900 22 Q CB 1.263 29.985 28.738 -0.027 0.000 1.266 22 Q HN 0.288 nan 8.270 nan 0.000 0.430 23 G N 0.358 109.076 108.800 -0.137 0.000 2.582 23 G HA2 0.041 4.018 3.960 0.029 0.000 0.232 23 G HA3 0.041 4.018 3.960 0.029 0.000 0.232 23 G C 0.547 175.378 174.900 -0.114 0.000 1.458 23 G CA -0.155 44.867 45.100 -0.130 0.000 1.062 23 G HN 0.603 nan 8.290 nan 0.000 0.566 24 T N 0.874 115.364 114.554 -0.107 0.000 2.857 24 T HA -0.060 4.307 4.350 0.029 0.000 0.266 24 T C 2.097 176.753 174.700 -0.074 0.000 1.048 24 T CA 1.582 63.640 62.100 -0.070 0.000 1.139 24 T CB -0.151 68.686 68.868 -0.050 0.000 0.874 24 T HN 0.644 nan 8.240 nan 0.000 0.455 25 E N 1.488 121.599 120.200 -0.149 0.000 2.463 25 E HA 0.020 4.388 4.350 0.029 0.000 0.201 25 E C 1.517 178.121 176.600 0.007 0.000 1.045 25 E CA 0.664 56.997 56.400 -0.112 0.000 0.872 25 E CB -0.839 28.667 29.700 -0.324 0.000 0.797 25 E HN 0.545 nan 8.360 nan 0.000 0.538 26 G N 1.282 110.052 108.800 -0.050 0.000 2.160 26 G HA2 -0.270 3.708 3.960 0.029 0.000 0.251 26 G HA3 -0.270 3.708 3.960 0.029 0.000 0.251 26 G C -0.063 174.938 174.900 0.169 0.000 1.008 26 G CA 0.660 45.793 45.100 0.055 0.000 0.724 26 G HN 0.511 nan 8.290 nan 0.000 0.514 27 F N -3.614 116.337 119.950 0.000 0.000 2.773 27 F HA 0.720 5.261 4.527 0.023 0.000 0.314 27 F C 0.724 176.530 175.800 0.011 0.000 1.160 27 F CA -0.245 57.758 58.000 0.004 0.000 0.920 27 F CB 0.708 39.709 39.000 0.002 0.000 1.323 27 F HN 1.702 nan 8.300 nan 0.000 0.457 28 G N 0.976 109.907 108.800 0.218 0.000 2.593 28 G HA2 -0.097 3.880 3.960 0.029 0.000 0.237 28 G HA3 -0.097 3.880 3.960 0.029 0.000 0.237 28 G C -1.428 173.470 174.900 -0.003 0.000 1.312 28 G CA -0.293 44.872 45.100 0.108 0.000 0.896 28 G HN 1.138 nan 8.290 nan 0.000 0.574 29 I N 0.779 121.336 120.570 -0.022 0.000 2.418 29 I HA 0.356 4.544 4.170 0.029 0.000 0.287 29 I C -0.876 175.210 176.117 -0.052 0.000 1.008 29 I CA -0.550 60.735 61.300 -0.024 0.000 1.104 29 I CB 1.925 39.928 38.000 0.006 0.000 1.264 29 I HN 0.560 nan 8.210 nan 0.000 0.438 30 D N 5.062 125.426 120.400 -0.060 0.000 2.347 30 D HA 0.410 5.068 4.640 0.029 0.000 0.235 30 D C 1.011 177.292 176.300 -0.032 0.000 1.149 30 D CA -0.179 53.785 54.000 -0.060 0.000 0.850 30 D CB 1.868 42.626 40.800 -0.070 0.000 1.061 30 D HN 0.619 nan 8.370 nan 0.000 0.487 31 A N 3.267 126.072 122.820 -0.026 0.000 1.903 31 A HA -0.244 4.094 4.320 0.029 0.000 0.219 31 A C 2.115 179.693 177.584 -0.009 0.000 1.191 31 A CA 2.395 54.424 52.037 -0.013 0.000 0.638 31 A CB -0.793 18.201 19.000 -0.010 0.000 0.823 31 A HN 0.647 nan 8.150 nan 0.000 0.451 32 S N -0.449 115.244 115.700 -0.012 0.000 2.371 32 S HA -0.013 4.474 4.470 0.029 0.000 0.224 32 S C 1.829 176.427 174.600 -0.003 0.000 1.029 32 S CA 0.978 59.175 58.200 -0.005 0.000 0.978 32 S CB -0.447 62.749 63.200 -0.007 0.000 0.833 32 S HN 0.407 nan 8.310 nan 0.000 0.466 33 I N 1.234 121.799 120.570 -0.009 0.000 2.614 33 I HA 0.001 4.189 4.170 0.029 0.000 0.258 33 I C 1.965 178.082 176.117 0.001 0.000 1.189 33 I CA 0.827 62.123 61.300 -0.006 0.000 1.462 33 I CB -0.504 37.487 38.000 -0.015 0.000 1.092 33 I HN 0.313 nan 8.210 nan 0.000 0.442 34 L N 0.331 121.553 121.223 -0.001 0.000 2.145 34 L HA -0.043 4.315 4.340 0.029 0.000 0.201 34 L C 2.007 178.881 176.870 0.007 0.000 1.075 34 L CA 1.627 56.469 54.840 0.004 0.000 0.773 34 L CB -0.644 41.416 42.059 0.002 0.000 0.936 34 L HN 0.050 nan 8.230 nan 0.000 0.451 35 D N -0.419 119.984 120.400 0.006 0.000 2.218 35 D HA -0.174 4.484 4.640 0.029 0.000 0.204 35 D C 2.146 178.454 176.300 0.015 0.000 0.976 35 D CA 0.525 54.530 54.000 0.009 0.000 0.853 35 D CB -0.059 40.746 40.800 0.008 0.000 0.939 35 D HN 0.258 nan 8.370 nan 0.000 0.481 36 R N 0.390 120.899 120.500 0.015 0.000 2.073 36 R HA -0.072 4.285 4.340 0.029 0.000 0.234 36 R C 2.153 178.469 176.300 0.026 0.000 1.134 36 R CA 0.830 56.942 56.100 0.021 0.000 0.952 36 R CB -0.403 29.908 30.300 0.019 0.000 0.850 36 R HN 0.177 nan 8.270 nan 0.000 0.433 37 M N -0.091 119.524 119.600 0.025 0.000 2.229 37 M HA -0.067 4.430 4.480 0.029 0.000 0.264 37 M C 2.153 178.470 176.300 0.028 0.000 1.063 37 M CA 1.656 56.975 55.300 0.032 0.000 1.114 37 M CB -0.022 32.595 32.600 0.029 0.000 1.387 37 M HN 0.251 nan 8.290 nan 0.000 0.420 38 A N -0.497 122.334 122.820 0.018 0.000 1.933 38 A HA -0.182 4.155 4.320 0.029 0.000 0.218 38 A C 2.047 179.641 177.584 0.017 0.000 1.175 38 A CA 1.311 53.354 52.037 0.010 0.000 0.628 38 A CB -0.552 18.449 19.000 0.002 0.000 0.814 38 A HN 0.484 nan 8.150 nan 0.000 0.444 39 Q N -0.142 119.672 119.800 0.024 0.000 2.079 39 Q HA -0.163 4.194 4.340 0.029 0.000 0.200 39 Q C 1.899 177.917 176.000 0.030 0.000 0.974 39 Q CA 1.642 57.462 55.803 0.029 0.000 0.840 39 Q CB -0.398 28.358 28.738 0.031 0.000 0.898 39 Q HN 0.817 nan 8.270 nan 0.000 0.430 40 E N 0.349 120.570 120.200 0.034 0.000 2.085 40 E HA -0.167 4.200 4.350 0.029 0.000 0.194 40 E C 2.062 178.683 176.600 0.035 0.000 0.994 40 E CA 0.946 57.370 56.400 0.040 0.000 0.801 40 E CB -0.164 29.570 29.700 0.058 0.000 0.743 40 E HN 0.346 nan 8.360 nan 0.000 0.453 41 I N 0.993 121.581 120.570 0.031 0.000 2.439 41 I HA -0.216 3.971 4.170 0.029 0.000 0.251 41 I C 2.571 178.698 176.117 0.016 0.000 1.139 41 I CA 0.826 62.141 61.300 0.024 0.000 1.438 41 I CB -0.168 37.843 38.000 0.018 0.000 1.085 41 I HN 0.015 nan 8.210 nan 0.000 0.427 42 K N 1.406 121.816 120.400 0.017 0.000 2.103 42 K HA -0.227 4.111 4.320 0.029 0.000 0.207 42 K C 1.865 178.477 176.600 0.019 0.000 1.048 42 K CA 1.579 57.877 56.287 0.019 0.000 0.930 42 K CB 0.043 32.560 32.500 0.029 0.000 0.716 42 K HN 0.329 nan 8.250 nan 0.000 0.444 43 E N 0.690 120.902 120.200 0.020 0.000 2.023 43 E HA -0.211 4.157 4.350 0.029 0.000 0.196 43 E C 2.071 178.679 176.600 0.014 0.000 1.003 43 E CA 1.709 58.120 56.400 0.017 0.000 0.809 43 E CB -0.192 29.518 29.700 0.017 0.000 0.755 43 E HN 0.271 nan 8.360 nan 0.000 0.449 44 L N 0.701 121.933 121.223 0.015 0.000 2.089 44 L HA -0.237 4.120 4.340 0.029 0.000 0.213 44 L C 2.522 179.401 176.870 0.016 0.000 1.079 44 L CA 0.864 55.713 54.840 0.015 0.000 0.758 44 L CB -0.720 41.349 42.059 0.017 0.000 0.891 44 L HN 0.083 nan 8.230 nan 0.000 0.433 45 V N -0.126 119.797 119.914 0.014 0.000 2.343 45 V HA -0.255 3.883 4.120 0.029 0.000 0.247 45 V C 2.346 178.448 176.094 0.012 0.000 1.051 45 V CA 1.844 64.151 62.300 0.012 0.000 1.036 45 V CB -0.450 31.378 31.823 0.008 0.000 0.654 45 V HN 0.459 nan 8.190 nan 0.000 0.451 46 E N -0.198 120.009 120.200 0.013 0.000 2.204 46 E HA -0.153 4.214 4.350 0.029 0.000 0.194 46 E C 1.728 178.333 176.600 0.009 0.000 0.989 46 E CA 0.660 57.066 56.400 0.011 0.000 0.824 46 E CB -0.087 29.620 29.700 0.011 0.000 0.756 46 E HN 0.347 nan 8.360 nan 0.000 0.477 47 L N -0.358 120.871 121.223 0.009 0.000 2.610 47 L HA 0.098 4.456 4.340 0.029 0.000 0.232 47 L C 1.405 178.281 176.870 0.010 0.000 1.149 47 L CA 1.115 55.960 54.840 0.008 0.000 0.872 47 L CB -0.371 41.692 42.059 0.008 0.000 0.992 47 L HN 0.229 nan 8.230 nan 0.000 0.447 48 G N -0.496 108.311 108.800 0.012 0.000 2.136 48 G HA2 -0.279 3.699 3.960 0.029 0.000 0.242 48 G HA3 -0.279 3.699 3.960 0.029 0.000 0.242 48 G C 0.402 175.314 174.900 0.020 0.000 0.989 48 G CA 0.115 45.223 45.100 0.013 0.000 0.682 48 G HN 0.327 nan 8.290 nan 0.000 0.522 49 I N 0.740 121.324 120.570 0.024 0.000 2.428 49 I HA 0.260 4.447 4.170 0.029 0.000 0.289 49 I C 0.790 176.923 176.117 0.027 0.000 1.019 49 I CA -0.423 60.898 61.300 0.034 0.000 1.351 49 I CB 1.059 39.084 38.000 0.042 0.000 1.412 49 I HN 0.109 nan 8.210 nan 0.000 0.513 50 Q N 5.096 124.913 119.800 0.029 0.000 2.294 50 Q HA 0.395 4.753 4.340 0.029 0.000 0.257 50 Q C -1.034 174.979 176.000 0.021 0.000 0.955 50 Q CA -0.393 55.424 55.803 0.022 0.000 0.936 50 Q CB 1.814 30.565 28.738 0.023 0.000 1.188 50 Q HN 0.433 nan 8.270 nan 0.000 0.420 51 V N 2.262 122.186 119.914 0.017 0.000 2.378 51 V HA 0.530 4.668 4.120 0.029 0.000 0.288 51 V C 0.304 176.410 176.094 0.020 0.000 1.016 51 V CA -0.757 61.553 62.300 0.016 0.000 0.840 51 V CB 1.625 33.456 31.823 0.015 0.000 0.994 51 V HN 0.854 nan 8.190 nan 0.000 0.431 52 G N 3.718 112.532 108.800 0.024 0.000 2.343 52 G HA2 0.608 4.586 3.960 0.029 0.000 0.319 52 G HA3 0.608 4.586 3.960 0.029 0.000 0.319 52 G C -0.913 174.004 174.900 0.029 0.000 1.126 52 G CA -0.387 44.733 45.100 0.033 0.000 0.889 52 G HN 0.535 nan 8.290 nan 0.000 0.457 53 V N 2.326 122.258 119.914 0.030 0.000 2.513 53 V HA 0.502 4.639 4.120 0.029 0.000 0.299 53 V C -0.287 175.821 176.094 0.023 0.000 1.035 53 V CA -0.769 61.548 62.300 0.028 0.000 0.889 53 V CB 1.824 33.663 31.823 0.028 0.000 0.988 53 V HN 0.491 nan 8.190 nan 0.000 0.440 54 V N 6.095 126.021 119.914 0.019 0.000 2.407 54 V HA 0.519 4.657 4.120 0.029 0.000 0.291 54 V C -0.258 175.846 176.094 0.017 0.000 1.018 54 V CA -0.263 62.042 62.300 0.009 0.000 0.842 54 V CB 1.601 33.421 31.823 -0.004 0.000 0.996 54 V HN 0.671 nan 8.190 nan 0.000 0.426 55 I N 3.574 124.154 120.570 0.017 0.000 2.562 55 I HA 0.646 4.834 4.170 0.029 0.000 0.301 55 I C 0.981 177.114 176.117 0.027 0.000 1.003 55 I CA -0.459 60.855 61.300 0.023 0.000 1.127 55 I CB 1.995 40.010 38.000 0.025 0.000 1.304 55 I HN 0.657 nan 8.210 nan 0.000 0.446 56 G N 2.025 110.845 108.800 0.034 0.000 2.525 56 G HA2 0.484 4.461 3.960 0.029 0.000 0.287 56 G HA3 0.484 4.461 3.960 0.029 0.000 0.287 56 G C 0.466 175.400 174.900 0.056 0.000 1.350 56 G CA -0.238 44.889 45.100 0.045 0.000 1.039 56 G HN 0.833 nan 8.290 nan 0.000 0.513 57 G N -1.658 107.190 108.800 0.079 0.000 3.979 57 G HA2 0.377 4.355 3.960 0.029 0.000 0.287 57 G HA3 0.377 4.355 3.960 0.029 0.000 0.287 57 G C 1.119 176.099 174.900 0.133 0.000 1.011 57 G CA 1.015 46.178 45.100 0.104 0.000 0.818 57 G HN 0.951 nan 8.290 nan 0.000 0.470 58 G N 2.015 110.874 108.800 0.098 0.000 2.448 58 G HA2 -0.215 3.763 3.960 0.029 0.000 0.219 58 G HA3 -0.215 3.763 3.960 0.029 0.000 0.219 58 G C 1.593 176.537 174.900 0.073 0.000 1.127 58 G CA 1.226 46.372 45.100 0.077 0.000 0.766 58 G HN 0.516 nan 8.290 nan 0.000 0.552 59 N N 0.444 119.194 118.700 0.083 0.000 2.457 59 N HA 0.026 4.783 4.740 0.029 0.000 0.180 59 N C 1.780 177.375 175.510 0.142 0.000 1.050 59 N CA 0.621 53.730 53.050 0.098 0.000 0.906 59 N CB -0.189 38.342 38.487 0.073 0.000 0.968 59 N HN 0.400 nan 8.380 nan 0.000 0.445 60 L N -2.038 119.273 121.223 0.146 0.000 2.642 60 L HA 0.361 4.719 4.340 0.029 0.000 0.233 60 L C -0.513 176.496 176.870 0.231 0.000 1.077 60 L CA -0.128 54.815 54.840 0.172 0.000 0.879 60 L CB 0.497 42.642 42.059 0.144 0.000 1.151 60 L HN -0.018 nan 8.230 nan 0.000 0.495 61 F N 0.290 120.264 119.950 0.040 0.000 2.671 61 F HA 0.391 4.926 4.527 0.014 0.000 0.332 61 F C 0.577 176.391 175.800 0.022 0.000 1.189 61 F CA -0.870 57.145 58.000 0.025 0.000 0.988 61 F CB 0.723 39.736 39.000 0.021 0.000 1.258 61 F HN -0.239 nan 8.300 nan 0.000 0.471 62 R N 2.999 123.147 120.500 -0.588 0.000 2.033 62 R HA 0.291 4.649 4.340 0.029 0.000 0.219 62 R C 1.361 177.091 176.300 -0.949 0.000 1.223 62 R CA 0.873 56.648 56.100 -0.543 0.000 0.971 62 R CB -1.058 29.064 30.300 -0.297 0.000 0.855 62 R HN 1.007 nan 8.270 nan 0.000 0.452 63 G N 0.718 108.958 108.800 -0.934 0.000 2.179 63 G HA2 -0.314 3.664 3.960 0.029 0.000 0.257 63 G HA3 -0.314 3.664 3.960 0.029 0.000 0.257 63 G C 0.957 175.680 174.900 -0.293 0.000 1.010 63 G CA 0.869 45.530 45.100 -0.731 0.000 0.736 63 G HN 0.590 nan 8.290 nan 0.000 0.513 64 A N -0.300 122.379 122.820 -0.234 0.000 1.968 64 A HA 0.399 4.737 4.320 0.029 0.000 0.217 64 A C 2.675 180.213 177.584 -0.077 0.000 1.169 64 A CA 1.948 53.915 52.037 -0.115 0.000 0.638 64 A CB -0.667 18.274 19.000 -0.098 0.000 0.812 64 A HN 1.479 nan 8.150 nan 0.000 0.446 65 G N -0.098 108.648 108.800 -0.090 0.000 2.402 65 G HA2 -0.114 3.864 3.960 0.029 0.000 0.216 65 G HA3 -0.114 3.864 3.960 0.029 0.000 0.216 65 G C 1.518 176.400 174.900 -0.029 0.000 1.162 65 G CA 0.983 46.050 45.100 -0.055 0.000 0.777 65 G HN 0.417 nan 8.290 nan 0.000 0.539 66 L N 0.617 121.826 121.223 -0.023 0.000 2.156 66 L HA 0.048 4.406 4.340 0.029 0.000 0.208 66 L C 3.349 180.239 176.870 0.034 0.000 1.095 66 L CA 0.793 55.648 54.840 0.025 0.000 0.770 66 L CB -0.278 41.830 42.059 0.082 0.000 0.914 66 L HN 0.288 nan 8.230 nan 0.000 0.439 67 A N 0.123 122.958 122.820 0.025 0.000 1.902 67 A HA -0.253 4.084 4.320 0.029 0.000 0.217 67 A C 2.398 179.990 177.584 0.014 0.000 1.181 67 A CA 1.866 53.921 52.037 0.031 0.000 0.623 67 A CB -0.449 18.566 19.000 0.025 0.000 0.818 67 A HN 0.304 nan 8.150 nan 0.000 0.443 68 K N -0.253 120.146 120.400 -0.000 0.000 2.103 68 K HA -0.116 4.221 4.320 0.029 0.000 0.207 68 K C 1.833 178.433 176.600 0.001 0.000 1.048 68 K CA 1.265 57.550 56.287 -0.004 0.000 0.930 68 K CB -0.286 32.206 32.500 -0.013 0.000 0.716 68 K HN 0.388 nan 8.250 nan 0.000 0.444 69 A N -0.136 122.687 122.820 0.004 0.000 2.235 69 A HA 0.143 4.481 4.320 0.029 0.000 0.208 69 A C 1.235 178.826 177.584 0.012 0.000 1.172 69 A CA 1.021 53.062 52.037 0.007 0.000 0.786 69 A CB -0.283 18.722 19.000 0.009 0.000 0.804 69 A HN 0.584 nan 8.150 nan 0.000 0.479 70 G N -1.508 107.302 108.800 0.016 0.000 2.148 70 G HA2 -0.224 3.754 3.960 0.029 0.000 0.203 70 G HA3 -0.224 3.754 3.960 0.029 0.000 0.203 70 G C 0.228 175.144 174.900 0.028 0.000 0.993 70 G CA 0.089 45.200 45.100 0.018 0.000 0.661 70 G HN 0.782 nan 8.290 nan 0.000 0.518 71 M N 1.552 121.175 119.600 0.038 0.000 2.251 71 M HA 0.225 4.723 4.480 0.029 0.000 0.343 71 M C 0.757 177.088 176.300 0.051 0.000 1.245 71 M CA -0.201 55.128 55.300 0.049 0.000 1.061 71 M CB 0.342 32.986 32.600 0.074 0.000 1.723 71 M HN 0.289 nan 8.290 nan 0.000 0.449 72 N N 3.370 122.097 118.700 0.044 0.000 2.412 72 N HA -0.088 4.670 4.740 0.029 0.000 0.258 72 N C 0.532 176.078 175.510 0.060 0.000 1.236 72 N CA 0.178 53.256 53.050 0.047 0.000 0.882 72 N CB 0.802 39.309 38.487 0.034 0.000 1.066 72 N HN 0.766 nan 8.380 nan 0.000 0.465 73 R N 3.245 123.808 120.500 0.105 0.000 2.091 73 R HA -0.091 4.267 4.340 0.029 0.000 0.238 73 R C 1.849 178.192 176.300 0.072 0.000 1.136 73 R CA 1.408 57.614 56.100 0.177 0.000 0.959 73 R CB -0.820 29.674 30.300 0.323 0.000 0.856 73 R HN 0.582 nan 8.270 nan 0.000 0.437 74 V N -0.483 119.429 119.914 -0.003 0.000 2.255 74 V HA -0.260 3.877 4.120 0.029 0.000 0.247 74 V C 2.330 178.138 176.094 -0.478 0.000 1.051 74 V CA 2.000 64.071 62.300 -0.382 0.000 1.018 74 V CB -0.570 31.089 31.823 -0.273 0.000 0.641 74 V HN 0.152 nan 8.190 nan 0.000 0.445 75 V N 0.956 120.739 119.914 -0.218 0.000 2.324 75 V HA -0.262 3.876 4.120 0.029 0.000 0.250 75 V C 2.608 178.632 176.094 -0.115 0.000 1.060 75 V CA 2.304 64.536 62.300 -0.114 0.000 1.042 75 V CB -1.556 30.256 31.823 -0.017 0.000 0.650 75 V HN 0.639 nan 8.190 nan 0.000 0.450 76 G N -0.423 108.343 108.800 -0.056 0.000 2.459 76 G HA2 -0.270 3.708 3.960 0.029 0.000 0.217 76 G HA3 -0.270 3.708 3.960 0.029 0.000 0.217 76 G C 1.241 176.101 174.900 -0.067 0.000 1.183 76 G CA 1.094 46.215 45.100 0.036 0.000 0.776 76 G HN 0.503 nan 8.290 nan 0.000 0.552 77 D N -0.186 120.144 120.400 -0.117 0.000 2.178 77 D HA -0.028 4.630 4.640 0.029 0.000 0.202 77 D C 2.086 178.313 176.300 -0.121 0.000 0.974 77 D CA 0.673 54.592 54.000 -0.134 0.000 0.841 77 D CB -0.386 40.257 40.800 -0.263 0.000 0.953 77 D HN 0.571 nan 8.370 nan 0.000 0.478 78 H N -0.627 118.334 119.070 -0.182 0.000 2.387 78 H HA 0.002 4.573 4.556 0.026 0.000 0.299 78 H C 2.132 177.320 175.328 -0.234 0.000 1.090 78 H CA 0.642 56.586 56.048 -0.173 0.000 1.332 78 H CB 0.130 29.806 29.762 -0.142 0.000 1.386 78 H HN 0.101 nan 8.280 nan 0.000 0.516 79 M N -0.269 119.175 119.600 -0.260 0.000 2.132 79 M HA -0.099 4.398 4.480 0.029 0.000 0.263 79 M C 2.732 178.705 176.300 -0.546 0.000 1.065 79 M CA 1.455 56.429 55.300 -0.544 0.000 1.122 79 M CB -0.218 31.738 32.600 -1.073 0.000 1.365 79 M HN 0.379 nan 8.290 nan 0.000 0.411 80 G N 0.027 108.548 108.800 -0.465 0.000 2.422 80 G HA2 -0.232 3.746 3.960 0.029 0.000 0.218 80 G HA3 -0.232 3.746 3.960 0.029 0.000 0.218 80 G C 1.550 176.434 174.900 -0.026 0.000 1.146 80 G CA 0.656 45.714 45.100 -0.070 0.000 0.769 80 G HN 0.356 nan 8.290 nan 0.000 0.547 81 M N 0.011 119.587 119.600 -0.039 0.000 2.065 81 M HA 0.002 4.500 4.480 0.029 0.000 0.259 81 M C 2.481 178.764 176.300 -0.028 0.000 1.069 81 M CA 1.391 56.683 55.300 -0.013 0.000 1.110 81 M CB -0.209 32.397 32.600 0.009 0.000 1.328 81 M HN 0.195 nan 8.290 nan 0.000 0.405 82 L N -0.252 120.936 121.223 -0.058 0.000 2.079 82 L HA -0.189 4.168 4.340 0.029 0.000 0.210 82 L C 2.740 179.594 176.870 -0.026 0.000 1.081 82 L CA 1.169 55.978 54.840 -0.051 0.000 0.752 82 L CB -1.214 40.800 42.059 -0.074 0.000 0.896 82 L HN 0.425 nan 8.230 nan 0.000 0.433 83 A N 0.588 123.394 122.820 -0.023 0.000 1.917 83 A HA -0.274 4.063 4.320 0.029 0.000 0.219 83 A C 2.462 180.070 177.584 0.039 0.000 1.182 83 A CA 2.583 54.639 52.037 0.032 0.000 0.633 83 A CB -1.086 17.968 19.000 0.092 0.000 0.819 83 A HN 0.554 nan 8.150 nan 0.000 0.448 84 T N -2.600 111.973 114.554 0.031 0.000 2.881 84 T HA -0.082 4.286 4.350 0.029 0.000 0.270 84 T C 1.596 176.308 174.700 0.020 0.000 1.068 84 T CA 1.570 63.687 62.100 0.030 0.000 1.131 84 T CB -0.653 68.229 68.868 0.023 0.000 0.871 84 T HN 0.119 nan 8.240 nan 0.000 0.479 85 V N 1.223 121.144 119.914 0.011 0.000 2.548 85 V HA -0.011 4.127 4.120 0.029 0.000 0.249 85 V C 2.729 178.832 176.094 0.016 0.000 1.055 85 V CA 1.601 63.907 62.300 0.010 0.000 1.065 85 V CB -0.744 31.079 31.823 -0.000 0.000 0.681 85 V HN 0.459 nan 8.190 nan 0.000 0.462 86 M N 0.123 119.735 119.600 0.019 0.000 2.099 86 M HA -0.130 4.368 4.480 0.029 0.000 0.262 86 M C 2.226 178.544 176.300 0.030 0.000 1.067 86 M CA 1.659 56.974 55.300 0.025 0.000 1.124 86 M CB -0.605 32.014 32.600 0.032 0.000 1.353 86 M HN 0.325 nan 8.290 nan 0.000 0.410 87 N N 0.721 119.441 118.700 0.034 0.000 2.043 87 N HA -0.112 4.645 4.740 0.029 0.000 0.193 87 N C 1.834 177.360 175.510 0.028 0.000 1.037 87 N CA 1.835 54.905 53.050 0.033 0.000 0.851 87 N CB -0.922 37.587 38.487 0.036 0.000 1.027 87 N HN 0.445 nan 8.380 nan 0.000 0.422 88 G N 1.346 110.162 108.800 0.026 0.000 2.440 88 G HA2 -0.208 3.770 3.960 0.029 0.000 0.218 88 G HA3 -0.208 3.770 3.960 0.029 0.000 0.218 88 G C 1.560 176.478 174.900 0.030 0.000 1.154 88 G CA 0.453 45.569 45.100 0.027 0.000 0.767 88 G HN 0.178 nan 8.290 nan 0.000 0.552 89 L N 1.368 122.608 121.223 0.029 0.000 2.012 89 L HA 0.036 4.393 4.340 0.029 0.000 0.210 89 L C 3.217 180.107 176.870 0.033 0.000 1.073 89 L CA 1.939 56.797 54.840 0.030 0.000 0.748 89 L CB -1.014 41.059 42.059 0.023 0.000 0.891 89 L HN 0.290 nan 8.230 nan 0.000 0.431 90 A N -1.539 121.298 122.820 0.028 0.000 1.902 90 A HA -0.261 4.077 4.320 0.029 0.000 0.217 90 A C 2.294 179.893 177.584 0.025 0.000 1.181 90 A CA 2.066 54.118 52.037 0.025 0.000 0.623 90 A CB -0.562 18.452 19.000 0.022 0.000 0.818 90 A HN 0.455 nan 8.150 nan 0.000 0.443 91 M N -0.258 119.356 119.600 0.024 0.000 2.132 91 M HA -0.060 4.438 4.480 0.029 0.000 0.263 91 M C 2.099 178.409 176.300 0.016 0.000 1.065 91 M CA 1.959 57.269 55.300 0.017 0.000 1.122 91 M CB -0.439 32.171 32.600 0.017 0.000 1.365 91 M HN 0.437 nan 8.290 nan 0.000 0.411 92 R N -0.360 120.160 120.500 0.034 0.000 2.091 92 R HA -0.222 4.135 4.340 0.029 0.000 0.238 92 R C 1.867 178.245 176.300 0.130 0.000 1.136 92 R CA 2.306 58.440 56.100 0.058 0.000 0.959 92 R CB -0.678 29.684 30.300 0.104 0.000 0.856 92 R HN 0.588 nan 8.270 nan 0.000 0.437 93 D N -0.237 120.231 120.400 0.112 0.000 2.084 93 D HA -0.127 4.531 4.640 0.029 0.000 0.194 93 D C 1.811 178.147 176.300 0.060 0.000 0.990 93 D CA 1.784 55.848 54.000 0.108 0.000 0.826 93 D CB -0.104 40.725 40.800 0.048 0.000 0.971 93 D HN 0.347 nan 8.370 nan 0.000 0.453 94 A N 0.082 122.916 122.820 0.023 0.000 1.948 94 A HA -0.152 4.186 4.320 0.029 0.000 0.220 94 A C 2.407 179.977 177.584 -0.024 0.000 1.177 94 A CA 1.322 53.358 52.037 -0.001 0.000 0.636 94 A CB -0.880 18.121 19.000 0.001 0.000 0.815 94 A HN 0.415 nan 8.150 nan 0.000 0.449 95 L N -2.100 119.094 121.223 -0.049 0.000 2.109 95 L HA -0.148 4.210 4.340 0.029 0.000 0.207 95 L C 2.486 179.260 176.870 -0.159 0.000 1.086 95 L CA 1.476 56.249 54.840 -0.112 0.000 0.760 95 L CB -0.639 41.317 42.059 -0.171 0.000 0.910 95 L HN 0.486 nan 8.230 nan 0.000 0.437 96 H N -0.517 118.511 119.070 -0.070 0.000 2.423 96 H HA -0.058 4.515 4.556 0.028 0.000 0.297 96 H C 2.222 177.402 175.328 -0.246 0.000 1.075 96 H CA 1.046 57.024 56.048 -0.116 0.000 1.342 96 H CB 0.124 29.832 29.762 -0.089 0.000 1.395 96 H HN 0.143 nan 8.280 nan 0.000 0.530 97 R N 0.018 120.455 120.500 -0.105 0.000 2.235 97 R HA 0.111 4.469 4.340 0.029 0.000 0.213 97 R C 1.356 177.492 176.300 -0.272 0.000 1.059 97 R CA 0.697 56.661 56.100 -0.226 0.000 0.997 97 R CB 0.375 30.613 30.300 -0.103 0.000 0.884 97 R HN 0.188 nan 8.270 nan 0.000 0.462 98 A N -0.180 122.554 122.820 -0.142 0.000 2.460 98 A HA 0.113 4.451 4.320 0.029 0.000 0.258 98 A C -0.504 177.149 177.584 0.115 0.000 1.300 98 A CA -0.471 51.570 52.037 0.007 0.000 0.913 98 A CB -0.262 18.752 19.000 0.023 0.000 1.031 98 A HN 0.431 nan 8.150 nan 0.000 0.512 99 Y N -2.444 117.867 120.300 0.020 0.000 3.305 99 Y HA -0.200 4.369 4.550 0.032 0.000 0.212 99 Y C -0.065 175.832 175.900 -0.005 0.000 1.248 99 Y CA 0.456 58.569 58.100 0.022 0.000 1.359 99 Y CB -2.407 36.065 38.460 0.020 0.000 1.407 99 Y HN 0.143 nan 8.280 nan 0.000 0.572 100 V N 0.586 120.513 119.914 0.022 0.000 2.417 100 V HA 0.253 4.390 4.120 0.029 0.000 0.291 100 V C 0.321 176.322 176.094 -0.156 0.000 1.024 100 V CA -1.365 60.913 62.300 -0.038 0.000 0.861 100 V CB 1.813 33.599 31.823 -0.061 0.000 0.985 100 V HN 0.320 nan 8.190 nan 0.000 0.436 101 N N 3.008 121.661 118.700 -0.079 0.000 2.468 101 N HA 0.532 5.290 4.740 0.029 0.000 0.265 101 N C -0.235 175.172 175.510 -0.172 0.000 1.199 101 N CA 0.133 53.132 53.050 -0.086 0.000 0.928 101 N CB 0.818 39.314 38.487 0.014 0.000 1.059 101 N HN 0.942 nan 8.380 nan 0.000 0.467 102 A N 2.239 124.887 122.820 -0.285 0.000 2.488 102 A HA 0.606 4.944 4.320 0.029 0.000 0.298 102 A C -0.855 176.747 177.584 0.029 0.000 1.044 102 A CA -0.838 51.090 52.037 -0.182 0.000 0.693 102 A CB 1.442 20.265 19.000 -0.296 0.000 1.272 102 A HN 0.473 nan 8.150 nan 0.000 0.402 103 R N 0.842 121.367 120.500 0.042 0.000 2.637 103 R HA 0.562 4.920 4.340 0.029 0.000 0.291 103 R C -1.582 174.755 176.300 0.061 0.000 0.963 103 R CA -0.847 55.297 56.100 0.073 0.000 0.901 103 R CB 1.860 32.188 30.300 0.047 0.000 1.160 103 R HN 0.643 nan 8.270 nan 0.000 0.457 104 L N 3.643 124.906 121.223 0.067 0.000 2.282 104 L HA 0.502 4.860 4.340 0.029 0.000 0.288 104 L C -0.623 176.283 176.870 0.060 0.000 1.033 104 L CA 0.136 55.011 54.840 0.058 0.000 0.807 104 L CB 1.037 43.128 42.059 0.053 0.000 1.209 104 L HN 0.529 nan 8.230 nan 0.000 0.423 105 M N 3.410 123.058 119.600 0.079 0.000 2.528 105 M HA 0.462 4.960 4.480 0.029 0.000 0.321 105 M C -0.477 175.884 176.300 0.103 0.000 1.153 105 M CA -0.532 54.834 55.300 0.110 0.000 0.951 105 M CB 2.098 34.811 32.600 0.190 0.000 1.705 105 M HN 0.622 nan 8.290 nan 0.000 0.451 106 S N 0.190 115.950 115.700 0.099 0.000 2.521 106 S HA 0.668 5.155 4.470 0.029 0.000 0.295 106 S C 0.507 175.152 174.600 0.075 0.000 1.098 106 S CA -0.282 57.953 58.200 0.058 0.000 0.999 106 S CB 1.817 65.035 63.200 0.029 0.000 1.034 106 S HN 0.780 nan 8.310 nan 0.000 0.483 107 A N 4.316 127.146 122.820 0.016 0.000 2.015 107 A HA 0.251 4.589 4.320 0.029 0.000 0.219 107 A C 0.649 178.243 177.584 0.017 0.000 1.163 107 A CA 0.874 52.915 52.037 0.007 0.000 0.646 107 A CB -0.467 18.489 19.000 -0.073 0.000 0.806 107 A HN 0.778 nan 8.150 nan 0.000 0.448 108 I N 1.063 121.631 120.570 -0.003 0.000 2.307 108 I HA 0.242 4.429 4.170 0.029 0.000 0.289 108 I C -2.562 173.552 176.117 -0.005 0.000 1.021 108 I CA -2.378 58.911 61.300 -0.018 0.000 1.224 108 I CB 1.536 39.505 38.000 -0.051 0.000 1.376 108 I HN -0.045 nan 8.210 nan 0.000 0.470 109 P HA 0.048 nan 4.420 nan 0.000 0.262 109 P C -0.788 176.507 177.300 -0.008 0.000 1.182 109 P CA 0.283 63.385 63.100 0.005 0.000 0.761 109 P CB 0.363 32.064 31.700 0.002 0.000 0.795 110 L N 3.107 124.327 121.223 -0.004 0.000 2.433 110 L HA 0.276 4.634 4.340 0.029 0.000 0.256 110 L C 0.700 177.565 176.870 -0.007 0.000 1.063 110 L CA -0.512 54.323 54.840 -0.009 0.000 0.922 110 L CB 0.506 42.561 42.059 -0.008 0.000 1.238 110 L HN 0.400 nan 8.230 nan 0.000 0.466 111 N N 2.113 120.807 118.700 -0.010 0.000 2.301 111 N HA -0.071 4.687 4.740 0.029 0.000 0.267 111 N C 1.182 176.686 175.510 -0.009 0.000 1.304 111 N CA 1.568 54.613 53.050 -0.009 0.000 0.851 111 N CB 0.755 39.236 38.487 -0.011 0.000 1.070 111 N HN 0.875 nan 8.380 nan 0.000 0.483 112 G N 1.991 110.786 108.800 -0.009 0.000 2.205 112 G HA2 -0.274 3.703 3.960 0.029 0.000 0.261 112 G HA3 -0.274 3.703 3.960 0.029 0.000 0.261 112 G C 0.769 175.664 174.900 -0.009 0.000 0.980 112 G CA 0.415 45.509 45.100 -0.010 0.000 0.632 112 G HN 0.514 nan 8.290 nan 0.000 0.533 113 V N -0.056 119.854 119.914 -0.006 0.000 2.672 113 V HA 0.336 4.474 4.120 0.029 0.000 0.242 113 V C 1.504 177.599 176.094 0.002 0.000 1.059 113 V CA 1.618 63.916 62.300 -0.004 0.000 1.081 113 V CB 0.347 32.168 31.823 -0.003 0.000 0.752 113 V HN 1.580 nan 8.190 nan 0.000 0.472 114 C N -0.789 118.514 119.300 0.005 0.000 3.292 114 C HA 0.536 5.014 4.460 0.029 0.000 0.338 114 C C -1.638 173.360 174.990 0.013 0.000 1.323 114 C CA -1.239 57.786 59.018 0.013 0.000 1.232 114 C CB 0.971 28.724 27.740 0.023 0.000 1.517 114 C HN 0.454 nan 8.230 nan 0.000 0.470 115 D N 1.846 122.256 120.400 0.016 0.000 2.329 115 D HA 0.435 5.093 4.640 0.029 0.000 0.246 115 D C 0.064 176.380 176.300 0.027 0.000 1.111 115 D CA -0.048 53.958 54.000 0.011 0.000 0.941 115 D CB 0.980 41.778 40.800 -0.003 0.000 1.169 115 D HN 0.726 nan 8.370 nan 0.000 0.441 116 S N -0.042 115.670 115.700 0.021 0.000 2.576 116 S HA 0.049 4.537 4.470 0.029 0.000 0.276 116 S C -0.137 174.502 174.600 0.066 0.000 1.339 116 S CA -0.671 57.557 58.200 0.047 0.000 1.039 116 S CB 0.121 63.338 63.200 0.030 0.000 0.902 116 S HN 0.455 nan 8.310 nan 0.000 0.516 117 Y N 2.363 122.665 120.300 0.003 0.000 2.610 117 Y HA 0.271 4.842 4.550 0.034 0.000 0.332 117 Y C 0.412 176.328 175.900 0.027 0.000 1.201 117 Y CA 0.465 58.573 58.100 0.014 0.000 1.465 117 Y CB 0.373 38.844 38.460 0.020 0.000 1.283 117 Y HN 0.573 nan 8.280 nan 0.000 0.563 118 S N 7.594 122.778 115.700 -0.859 0.000 2.668 118 S HA 0.162 4.649 4.470 0.029 0.000 0.277 118 S C 0.456 174.498 174.600 -0.929 0.000 1.170 118 S CA -0.638 57.157 58.200 -0.675 0.000 0.994 118 S CB 0.029 63.015 63.200 -0.356 0.000 1.051 118 S HN 0.918 nan 8.310 nan 0.000 0.484 119 W N 4.663 125.501 121.300 -0.770 0.000 2.338 119 W HA -0.078 4.597 4.660 0.025 0.000 0.304 119 W C 1.304 177.688 176.519 -0.226 0.000 1.212 119 W CA 1.662 58.776 57.345 -0.384 0.000 1.264 119 W CB -1.655 27.765 29.460 -0.066 0.000 1.142 119 W HN 0.744 nan 8.180 nan 0.000 0.512 120 A N 1.243 123.235 122.820 -1.379 0.000 1.873 120 A HA -0.244 4.094 4.320 0.029 0.000 0.215 120 A C 2.153 179.392 177.584 -0.575 0.000 1.186 120 A CA 1.979 53.294 52.037 -1.203 0.000 0.616 120 A CB -1.174 17.117 19.000 -1.181 0.000 0.823 120 A HN 0.433 nan 8.150 nan 0.000 0.442 121 E N -0.264 119.661 120.200 -0.459 0.000 2.153 121 E HA -0.127 4.240 4.350 0.029 0.000 0.194 121 E C 2.156 178.628 176.600 -0.214 0.000 0.988 121 E CA 0.848 57.078 56.400 -0.284 0.000 0.811 121 E CB -0.185 29.376 29.700 -0.233 0.000 0.746 121 E HN 0.555 nan 8.360 nan 0.000 0.466 122 A N 1.038 123.718 122.820 -0.235 0.000 1.902 122 A HA -0.159 4.178 4.320 0.029 0.000 0.217 122 A C 2.116 179.660 177.584 -0.067 0.000 1.181 122 A CA 1.069 53.047 52.037 -0.098 0.000 0.623 122 A CB -0.508 18.483 19.000 -0.014 0.000 0.818 122 A HN 0.255 nan 8.150 nan 0.000 0.443 123 I N -1.006 119.500 120.570 -0.107 0.000 2.179 123 I HA -0.209 3.978 4.170 0.029 0.000 0.242 123 I C 2.823 178.891 176.117 -0.082 0.000 1.088 123 I CA 1.442 62.699 61.300 -0.072 0.000 1.357 123 I CB -0.308 37.635 38.000 -0.094 0.000 1.051 123 I HN 0.366 nan 8.210 nan 0.000 0.409 124 S N 0.898 116.522 115.700 -0.128 0.000 2.359 124 S HA -0.167 4.320 4.470 0.029 0.000 0.224 124 S C 2.039 176.601 174.600 -0.064 0.000 1.035 124 S CA 1.481 59.620 58.200 -0.101 0.000 1.018 124 S CB -0.291 62.832 63.200 -0.128 0.000 0.876 124 S HN 0.288 nan 8.310 nan 0.000 0.448 125 L N 0.744 121.931 121.223 -0.061 0.000 2.056 125 L HA -0.077 4.281 4.340 0.029 0.000 0.207 125 L C 2.348 179.207 176.870 -0.018 0.000 1.078 125 L CA 1.033 55.854 54.840 -0.033 0.000 0.749 125 L CB -0.497 41.547 42.059 -0.026 0.000 0.901 125 L HN 0.325 nan 8.230 nan 0.000 0.433 126 L N -0.760 120.454 121.223 -0.014 0.000 2.083 126 L HA -0.183 4.175 4.340 0.029 0.000 0.209 126 L C 2.662 179.530 176.870 -0.002 0.000 1.083 126 L CA 1.129 55.969 54.840 -0.001 0.000 0.752 126 L CB -0.479 41.586 42.059 0.010 0.000 0.899 126 L HN 0.179 nan 8.230 nan 0.000 0.433 127 R N 0.002 120.496 120.500 -0.011 0.000 2.280 127 R HA -0.039 4.318 4.340 0.029 0.000 0.207 127 R C 0.412 176.707 176.300 -0.009 0.000 1.043 127 R CA 0.507 56.601 56.100 -0.009 0.000 1.006 127 R CB -0.158 30.131 30.300 -0.018 0.000 0.885 127 R HN 0.342 nan 8.270 nan 0.000 0.467 128 N N 1.112 119.806 118.700 -0.010 0.000 2.453 128 N HA 0.048 4.805 4.740 0.029 0.000 0.270 128 N C -0.687 174.823 175.510 -0.000 0.000 1.195 128 N CA -0.080 52.966 53.050 -0.006 0.000 0.902 128 N CB 0.283 38.764 38.487 -0.009 0.000 1.186 128 N HN 0.033 nan 8.380 nan 0.000 0.510 129 N N 0.033 118.734 118.700 0.001 0.000 2.693 129 N HA -0.228 4.529 4.740 0.029 0.000 0.249 129 N C -0.399 175.112 175.510 0.000 0.000 1.119 129 N CA 0.756 53.808 53.050 0.004 0.000 0.717 129 N CB -0.767 37.724 38.487 0.007 0.000 1.071 129 N HN 0.263 nan 8.380 nan 0.000 0.555 130 R N 0.186 120.685 120.500 -0.001 0.000 2.297 130 R HA 0.457 4.815 4.340 0.029 0.000 0.308 130 R C -0.154 176.141 176.300 -0.009 0.000 1.029 130 R CA -0.631 55.465 56.100 -0.006 0.000 0.929 130 R CB 1.035 31.335 30.300 0.001 0.000 1.046 130 R HN -0.035 nan 8.270 nan 0.000 0.461 131 V N 4.689 124.588 119.914 -0.024 0.000 2.508 131 V HA 0.159 4.296 4.120 0.029 0.000 0.281 131 V C -0.151 175.940 176.094 -0.006 0.000 1.041 131 V CA -0.329 61.961 62.300 -0.017 0.000 1.016 131 V CB 1.458 33.261 31.823 -0.034 0.000 0.984 131 V HN 0.397 nan 8.190 nan 0.000 0.478 132 V N 7.471 127.394 119.914 0.015 0.000 2.328 132 V HA 0.415 4.553 4.120 0.029 0.000 0.278 132 V C 0.026 176.145 176.094 0.043 0.000 1.021 132 V CA -0.356 61.965 62.300 0.034 0.000 0.838 132 V CB 1.254 33.107 31.823 0.049 0.000 0.999 132 V HN 0.640 nan 8.190 nan 0.000 0.447 133 I N 6.203 126.798 120.570 0.041 0.000 2.342 133 I HA 0.354 4.541 4.170 0.029 0.000 0.291 133 I C -0.299 175.849 176.117 0.052 0.000 1.010 133 I CA -0.117 61.206 61.300 0.039 0.000 1.308 133 I CB 0.966 38.984 38.000 0.031 0.000 1.400 133 I HN 0.354 nan 8.210 nan 0.000 0.488 134 L N 6.361 127.607 121.223 0.038 0.000 2.294 134 L HA 0.471 4.828 4.340 0.029 0.000 0.283 134 L C -0.140 176.722 176.870 -0.013 0.000 1.015 134 L CA -0.147 54.706 54.840 0.021 0.000 0.831 134 L CB 1.157 43.206 42.059 -0.018 0.000 1.217 134 L HN 0.584 nan 8.230 nan 0.000 0.420 135 S N 1.647 117.344 115.700 -0.005 0.000 2.704 135 S HA 0.720 5.208 4.470 0.029 0.000 0.305 135 S C 0.699 175.282 174.600 -0.029 0.000 1.107 135 S CA 0.095 58.290 58.200 -0.009 0.000 0.993 135 S CB 1.834 65.040 63.200 0.009 0.000 1.110 135 S HN 0.816 nan 8.310 nan 0.000 0.534 136 A N 0.107 122.915 122.820 -0.020 0.000 2.905 136 A HA 0.026 4.364 4.320 0.029 0.000 0.260 136 A C 1.411 178.972 177.584 -0.039 0.000 1.398 136 A CA 1.330 53.352 52.037 -0.025 0.000 0.840 136 A CB -2.260 16.723 19.000 -0.028 0.000 1.059 136 A HN 2.447 nan 8.150 nan 0.000 0.647 137 G N -0.917 107.858 108.800 -0.042 0.000 2.684 137 G HA2 -0.272 3.706 3.960 0.029 0.000 0.332 137 G HA3 -0.272 3.706 3.960 0.029 0.000 0.332 137 G C 1.618 176.449 174.900 -0.116 0.000 1.306 137 G CA 2.585 47.652 45.100 -0.055 0.000 1.002 137 G HN 2.336 nan 8.290 nan 0.000 0.545 138 T N -1.712 112.776 114.554 -0.111 0.000 3.100 138 T HA 0.431 4.799 4.350 0.029 0.000 0.253 138 T C 2.382 176.994 174.700 -0.148 0.000 1.118 138 T CA 1.640 63.623 62.100 -0.195 0.000 1.058 138 T CB 0.258 68.921 68.868 -0.343 0.000 0.953 138 T HN 2.742 nan 8.240 nan 0.000 0.515 139 G N 1.219 109.974 108.800 -0.076 0.000 2.213 139 G HA2 -0.211 3.767 3.960 0.029 0.000 0.236 139 G HA3 -0.211 3.767 3.960 0.029 0.000 0.236 139 G C -0.041 174.863 174.900 0.007 0.000 0.991 139 G CA -0.115 44.961 45.100 -0.040 0.000 0.629 139 G HN 0.621 nan 8.290 nan 0.000 0.517 140 N N 1.257 119.971 118.700 0.024 0.000 2.404 140 N HA 0.628 5.386 4.740 0.029 0.000 0.297 140 N C -2.887 172.697 175.510 0.125 0.000 1.163 140 N CA -1.178 51.940 53.050 0.114 0.000 0.864 140 N CB 2.125 40.730 38.487 0.197 0.000 1.247 140 N HN 0.092 nan 8.380 nan 0.000 0.510 141 P HA 0.391 nan 4.420 nan 0.000 0.278 141 P C -0.476 176.582 177.300 -0.404 0.000 1.258 141 P CA -0.221 62.596 63.100 -0.472 0.000 0.811 141 P CB 0.338 31.355 31.700 -1.139 0.000 1.063 142 F N -3.608 116.319 119.950 -0.039 0.000 2.926 142 F HA -0.178 4.368 4.527 0.031 0.000 0.288 142 F C -0.418 175.114 175.800 -0.446 0.000 0.756 142 F CA 0.335 58.203 58.000 -0.219 0.000 1.292 142 F CB -3.048 35.774 39.000 -0.297 0.000 1.482 142 F HN 0.100 nan 8.300 nan 0.000 0.400 143 F N 0.040 120.049 119.950 0.099 0.000 2.518 143 F HA 0.533 5.075 4.527 0.024 0.000 0.323 143 F C 0.845 176.672 175.800 0.046 0.000 1.129 143 F CA -0.794 57.246 58.000 0.067 0.000 0.920 143 F CB 1.598 40.619 39.000 0.034 0.000 1.160 143 F HN -0.003 nan 8.300 nan 0.000 0.440 144 T N -1.607 113.070 114.554 0.206 0.000 2.766 144 T HA 0.100 4.468 4.350 0.029 0.000 0.295 144 T C 1.156 175.927 174.700 0.119 0.000 1.024 144 T CA -0.379 61.801 62.100 0.134 0.000 1.018 144 T CB 1.032 69.963 68.868 0.105 0.000 1.002 144 T HN 0.620 nan 8.240 nan 0.000 0.532 145 T N 0.813 115.417 114.554 0.083 0.000 2.833 145 T HA -0.094 4.274 4.350 0.029 0.000 0.269 145 T C 1.486 176.218 174.700 0.053 0.000 1.054 145 T CA 1.344 63.479 62.100 0.058 0.000 1.135 145 T CB -0.486 68.411 68.868 0.048 0.000 0.869 145 T HN 0.648 nan 8.240 nan 0.000 0.466 146 D N 1.214 121.654 120.400 0.067 0.000 2.092 146 D HA -0.069 4.589 4.640 0.029 0.000 0.193 146 D C 2.437 178.779 176.300 0.070 0.000 0.994 146 D CA 1.079 55.122 54.000 0.071 0.000 0.828 146 D CB -0.546 40.307 40.800 0.090 0.000 0.963 146 D HN 0.227 nan 8.370 nan 0.000 0.450 147 S N 0.269 116.029 115.700 0.099 0.000 2.374 147 S HA -0.206 4.282 4.470 0.029 0.000 0.227 147 S C 2.043 176.652 174.600 0.015 0.000 1.037 147 S CA 1.343 59.603 58.200 0.101 0.000 1.024 147 S CB -0.242 63.098 63.200 0.233 0.000 0.861 147 S HN 0.398 nan 8.310 nan 0.000 0.456 148 A N 1.238 124.060 122.820 0.004 0.000 1.898 148 A HA 0.153 4.491 4.320 0.029 0.000 0.216 148 A C 2.351 179.896 177.584 -0.065 0.000 1.181 148 A CA 1.673 53.672 52.037 -0.062 0.000 0.620 148 A CB -1.065 17.905 19.000 -0.051 0.000 0.819 148 A HN 0.525 nan 8.150 nan 0.000 0.442 149 A N -0.738 122.068 122.820 -0.024 0.000 1.877 149 A HA -0.187 4.151 4.320 0.029 0.000 0.216 149 A C 2.332 179.900 177.584 -0.026 0.000 1.186 149 A CA 1.781 53.808 52.037 -0.017 0.000 0.620 149 A CB -1.308 17.700 19.000 0.012 0.000 0.822 149 A HN 0.618 nan 8.150 nan 0.000 0.443 150 C N -1.297 117.990 119.300 -0.022 0.000 2.453 150 C HA -0.030 4.448 4.460 0.029 0.000 0.277 150 C C 2.539 177.478 174.990 -0.085 0.000 1.262 150 C CA 0.958 59.951 59.018 -0.042 0.000 1.718 150 C CB -1.536 26.187 27.740 -0.029 0.000 2.031 150 C HN 0.700 nan 8.230 nan 0.000 0.480 151 L N 1.493 122.654 121.223 -0.103 0.000 1.990 151 L HA -0.157 4.201 4.340 0.029 0.000 0.213 151 L C 2.677 179.471 176.870 -0.126 0.000 1.072 151 L CA 2.027 56.777 54.840 -0.150 0.000 0.755 151 L CB -0.658 41.294 42.059 -0.177 0.000 0.889 151 L HN 0.161 nan 8.230 nan 0.000 0.432 152 R N 0.350 120.780 120.500 -0.116 0.000 2.080 152 R HA -0.084 4.273 4.340 0.029 0.000 0.236 152 R C 2.293 178.592 176.300 -0.001 0.000 1.137 152 R CA 1.320 57.380 56.100 -0.066 0.000 0.943 152 R CB -1.955 28.286 30.300 -0.098 0.000 0.846 152 R HN 0.596 nan 8.270 nan 0.000 0.431 153 G N 1.433 110.218 108.800 -0.024 0.000 2.529 153 G HA2 -0.270 3.708 3.960 0.029 0.000 0.219 153 G HA3 -0.270 3.708 3.960 0.029 0.000 0.219 153 G C 1.646 176.535 174.900 -0.019 0.000 1.177 153 G CA 1.209 46.300 45.100 -0.016 0.000 0.773 153 G HN 0.319 nan 8.290 nan 0.000 0.573 154 I N 0.391 120.921 120.570 -0.067 0.000 2.252 154 I HA -0.113 4.075 4.170 0.029 0.000 0.245 154 I C 2.778 178.856 176.117 -0.064 0.000 1.102 154 I CA 1.232 62.469 61.300 -0.104 0.000 1.385 154 I CB -0.288 37.551 38.000 -0.267 0.000 1.064 154 I HN 0.263 nan 8.210 nan 0.000 0.414 155 E N 1.146 121.329 120.200 -0.028 0.000 2.047 155 E HA -0.189 4.179 4.350 0.029 0.000 0.191 155 E C 2.107 178.839 176.600 0.221 0.000 0.987 155 E CA 1.545 57.979 56.400 0.057 0.000 0.799 155 E CB -0.171 29.629 29.700 0.167 0.000 0.752 155 E HN 0.633 nan 8.360 nan 0.000 0.449 156 I N -1.118 119.572 120.570 0.200 0.000 3.564 156 I HA 0.077 4.264 4.170 0.029 0.000 0.294 156 I C -0.469 175.728 176.117 0.133 0.000 1.289 156 I CA 0.280 61.697 61.300 0.195 0.000 1.325 156 I CB -0.310 37.782 38.000 0.154 0.000 1.039 156 I HN -0.039 nan 8.210 nan 0.000 0.474 157 E N 1.034 121.296 120.200 0.102 0.000 2.320 157 E HA -0.184 4.184 4.350 0.029 0.000 0.234 157 E C 0.380 177.012 176.600 0.053 0.000 1.183 157 E CA 0.182 56.626 56.400 0.073 0.000 0.713 157 E CB -1.344 28.414 29.700 0.097 0.000 1.226 157 E HN 0.763 nan 8.360 nan 0.000 0.382 158 A N 0.322 123.162 122.820 0.033 0.000 2.386 158 A HA 0.278 4.615 4.320 0.029 0.000 0.248 158 A C 0.873 178.456 177.584 -0.001 0.000 1.082 158 A CA 0.374 52.416 52.037 0.010 0.000 0.789 158 A CB 0.303 19.296 19.000 -0.013 0.000 1.025 158 A HN 0.423 nan 8.150 nan 0.000 0.490 159 N N -0.896 117.795 118.700 -0.015 0.000 2.376 159 N HA 0.200 4.957 4.740 0.029 0.000 0.177 159 N C -0.127 175.318 175.510 -0.109 0.000 1.024 159 N CA 0.855 53.907 53.050 0.004 0.000 0.893 159 N CB 0.466 39.029 38.487 0.125 0.000 0.980 159 N HN 0.403 nan 8.380 nan 0.000 0.439 160 V N 0.146 119.915 119.914 -0.242 0.000 3.147 160 V HA 0.331 4.469 4.120 0.029 0.000 0.299 160 V C -1.671 174.305 176.094 -0.196 0.000 1.302 160 V CA -0.827 61.291 62.300 -0.303 0.000 1.015 160 V CB 2.190 33.562 31.823 -0.750 0.000 1.086 160 V HN -0.318 nan 8.190 nan 0.000 0.437 161 V N 6.359 126.210 119.914 -0.104 0.000 2.370 161 V HA 0.487 4.625 4.120 0.029 0.000 0.279 161 V C -0.131 175.960 176.094 -0.005 0.000 1.029 161 V CA -0.455 61.821 62.300 -0.040 0.000 0.870 161 V CB 1.427 33.252 31.823 0.003 0.000 0.984 161 V HN 0.648 nan 8.190 nan 0.000 0.451 162 L N 5.276 126.520 121.223 0.035 0.000 2.287 162 L HA 0.451 4.809 4.340 0.029 0.000 0.280 162 L C 0.487 177.511 176.870 0.256 0.000 1.055 162 L CA -0.306 54.633 54.840 0.165 0.000 0.863 162 L CB 0.691 42.837 42.059 0.145 0.000 1.245 162 L HN 0.589 nan 8.230 nan 0.000 0.432 163 K N 3.343 123.864 120.400 0.202 0.000 2.228 163 K HA 0.350 4.688 4.320 0.029 0.000 0.284 163 K C 0.151 176.729 176.600 -0.037 0.000 1.088 163 K CA -0.330 56.016 56.287 0.098 0.000 0.941 163 K CB 0.560 33.108 32.500 0.079 0.000 1.158 163 K HN 0.643 nan 8.250 nan 0.000 0.438 164 A N 3.860 126.586 122.820 -0.157 0.000 2.396 164 A HA 0.209 4.547 4.320 0.029 0.000 0.279 164 A C 0.255 177.617 177.584 -0.370 0.000 1.165 164 A CA -0.182 51.479 52.037 -0.627 0.000 0.824 164 A CB 0.117 18.884 19.000 -0.388 0.000 1.100 164 A HN 0.824 nan 8.150 nan 0.000 0.516 165 T N -0.257 114.056 114.554 -0.403 0.000 2.858 165 T HA 0.500 4.868 4.350 0.029 0.000 0.285 165 T C 0.611 175.219 174.700 -0.153 0.000 1.052 165 T CA -0.644 61.343 62.100 -0.187 0.000 1.009 165 T CB 1.243 70.053 68.868 -0.096 0.000 1.241 165 T HN 0.412 nan 8.240 nan 0.000 0.542 166 K N -0.374 119.985 120.400 -0.069 0.000 2.365 166 K HA 0.325 4.663 4.320 0.029 0.000 0.197 166 K C 0.297 176.897 176.600 0.000 0.000 1.042 166 K CA 0.136 56.401 56.287 -0.036 0.000 0.987 166 K CB 0.182 32.670 32.500 -0.019 0.000 0.779 166 K HN 0.325 nan 8.250 nan 0.000 0.484 167 V N 1.261 121.191 119.914 0.026 0.000 2.834 167 V HA 0.045 4.182 4.120 0.029 0.000 0.313 167 V C 0.138 176.319 176.094 0.145 0.000 1.060 167 V CA -0.614 61.755 62.300 0.115 0.000 0.989 167 V CB 1.664 33.589 31.823 0.170 0.000 1.041 167 V HN 0.033 nan 8.190 nan 0.000 0.459 168 D N 1.804 122.368 120.400 0.274 0.000 3.060 168 D HA 0.444 5.101 4.640 0.029 0.000 0.245 168 D C 0.464 176.821 176.300 0.095 0.000 1.274 168 D CA 1.229 55.356 54.000 0.212 0.000 0.864 168 D CB -0.305 40.644 40.800 0.248 0.000 1.073 168 D HN 0.898 nan 8.370 nan 0.000 0.473 169 G N -0.925 107.909 108.800 0.057 0.000 2.352 169 G HA2 -0.129 3.849 3.960 0.029 0.000 0.324 169 G HA3 -0.129 3.849 3.960 0.029 0.000 0.324 169 G C -1.053 173.783 174.900 -0.107 0.000 1.249 169 G CA -0.418 44.642 45.100 -0.067 0.000 1.053 169 G HN 0.144 nan 8.290 nan 0.000 0.492 170 V N 0.704 120.531 119.914 -0.146 0.000 2.407 170 V HA 0.666 4.804 4.120 0.029 0.000 0.278 170 V C -0.201 175.854 176.094 -0.064 0.000 1.037 170 V CA -0.210 62.071 62.300 -0.033 0.000 0.900 170 V CB 0.835 32.650 31.823 -0.013 0.000 0.983 170 V HN 0.561 nan 8.190 nan 0.000 0.459 171 F N 2.294 122.357 119.950 0.188 0.000 2.458 171 F HA 0.515 5.058 4.527 0.026 0.000 0.330 171 F C 1.240 177.180 175.800 0.232 0.000 1.082 171 F CA -0.536 57.570 58.000 0.175 0.000 0.995 171 F CB 1.847 40.893 39.000 0.077 0.000 1.170 171 F HN 0.663 nan 8.300 nan 0.000 0.478 180 T N -1.087 113.447 114.554 -0.033 0.000 2.884 180 T HA 0.674 5.042 4.350 0.029 0.000 0.277 180 T C 0.495 175.195 174.700 -0.001 0.000 0.976 180 T CA 1.208 63.297 62.100 -0.018 0.000 0.956 180 T CB 1.195 70.056 68.868 -0.011 0.000 1.113 180 T HN 0.780 nan 8.240 nan 0.000 0.554 181 A N -0.047 122.778 122.820 0.008 0.000 3.572 181 A HA 0.318 4.656 4.320 0.029 0.000 0.218 181 A C 0.621 178.214 177.584 0.015 0.000 1.302 181 A CA 0.672 52.715 52.037 0.010 0.000 1.170 181 A CB -1.625 17.391 19.000 0.027 0.000 0.809 181 A HN 2.099 nan 8.150 nan 0.000 0.390 182 T N -0.647 113.946 114.554 0.065 0.000 3.163 182 T HA 0.409 4.776 4.350 0.029 0.000 0.378 182 T C -1.010 173.722 174.700 0.054 0.000 1.794 182 T CA 0.394 62.539 62.100 0.075 0.000 1.055 182 T CB 0.087 68.924 68.868 -0.051 0.000 1.792 182 T HN 1.859 nan 8.240 nan 0.000 0.504 183 M N 4.869 124.475 119.600 0.010 0.000 2.268 183 M HA 0.346 4.843 4.480 0.029 0.000 0.349 183 M C -0.599 175.529 176.300 -0.287 0.000 1.485 183 M CA -0.124 54.886 55.300 -0.483 0.000 1.094 183 M CB 0.082 32.326 32.600 -0.594 0.000 1.843 183 M HN 0.697 nan 8.290 nan 0.000 0.460 184 Y N 3.126 123.291 120.300 -0.226 0.000 2.459 184 Y HA -0.089 4.478 4.550 0.029 0.000 0.349 184 Y C 1.280 177.108 175.900 -0.120 0.000 1.266 184 Y CA 0.604 58.630 58.100 -0.123 0.000 1.483 184 Y CB 0.453 38.857 38.460 -0.092 0.000 1.362 184 Y HN 0.705 nan 8.280 nan 0.000 0.628 185 E N -0.502 119.763 120.200 0.109 0.000 2.414 185 E HA 0.073 4.441 4.350 0.029 0.000 0.208 185 E C -0.532 176.097 176.600 0.049 0.000 0.820 185 E CA 0.072 56.497 56.400 0.043 0.000 1.143 185 E CB 0.753 30.466 29.700 0.020 0.000 1.150 185 E HN 0.647 nan 8.360 nan 0.000 0.540 186 Q N 0.298 120.140 119.800 0.071 0.000 2.426 186 Q HA 0.478 4.835 4.340 0.029 0.000 0.278 186 Q C -1.957 174.050 176.000 0.013 0.000 1.007 186 Q CA -0.537 55.283 55.803 0.027 0.000 0.850 186 Q CB 1.476 30.222 28.738 0.012 0.000 1.427 186 Q HN 0.055 nan 8.270 nan 0.000 0.391 187 L N 0.802 121.992 121.223 -0.056 0.000 2.301 187 L HA 0.748 5.106 4.340 0.029 0.000 0.249 187 L C -0.545 176.240 176.870 -0.142 0.000 1.069 187 L CA -0.861 53.917 54.840 -0.104 0.000 0.865 187 L CB 2.706 44.657 42.059 -0.179 0.000 1.467 187 L HN 0.913 nan 8.230 nan 0.000 0.419 188 T N -4.188 110.287 114.554 -0.133 0.000 2.924 188 T HA 0.420 4.788 4.350 0.029 0.000 0.291 188 T C 0.732 175.373 174.700 -0.098 0.000 1.045 188 T CA -0.513 61.466 62.100 -0.202 0.000 1.015 188 T CB 0.939 69.752 68.868 -0.091 0.000 1.103 188 T HN 0.419 nan 8.240 nan 0.000 0.496 189 Y N 0.874 121.235 120.300 0.101 0.000 2.114 189 Y HA -0.154 4.412 4.550 0.027 0.000 0.282 189 Y C 3.241 179.291 175.900 0.250 0.000 1.165 189 Y CA 1.646 59.877 58.100 0.218 0.000 1.148 189 Y CB -0.728 37.718 38.460 -0.024 0.000 0.972 189 Y HN 0.616 nan 8.280 nan 0.000 0.504 190 S N -0.243 115.612 115.700 0.258 0.000 2.368 190 S HA -0.251 4.237 4.470 0.029 0.000 0.225 190 S C 1.866 176.521 174.600 0.092 0.000 1.030 190 S CA 1.521 59.815 58.200 0.156 0.000 0.999 190 S CB -0.348 62.914 63.200 0.102 0.000 0.844 190 S HN 0.487 nan 8.310 nan 0.000 0.459 191 E N 0.487 120.718 120.200 0.052 0.000 2.153 191 E HA -0.110 4.258 4.350 0.029 0.000 0.194 191 E C 1.759 178.332 176.600 -0.046 0.000 0.988 191 E CA 0.868 57.265 56.400 -0.006 0.000 0.811 191 E CB 0.053 29.730 29.700 -0.037 0.000 0.746 191 E HN 0.296 nan 8.360 nan 0.000 0.466 192 V N 0.709 120.614 119.914 -0.016 0.000 2.407 192 V HA -0.190 3.948 4.120 0.029 0.000 0.245 192 V C 2.229 178.234 176.094 -0.148 0.000 1.041 192 V CA 1.092 63.323 62.300 -0.115 0.000 1.040 192 V CB -0.293 31.467 31.823 -0.105 0.000 0.671 192 V HN 0.314 nan 8.190 nan 0.000 0.455 193 L N -0.140 121.046 121.223 -0.062 0.000 2.027 193 L HA -0.166 4.192 4.340 0.029 0.000 0.206 193 L C 2.569 179.418 176.870 -0.036 0.000 1.074 193 L CA 1.889 56.694 54.840 -0.058 0.000 0.745 193 L CB -0.583 41.501 42.059 0.042 0.000 0.898 193 L HN 0.392 nan 8.230 nan 0.000 0.433 194 E N 0.956 121.150 120.200 -0.009 0.000 2.038 194 E HA -0.231 4.137 4.350 0.029 0.000 0.195 194 E C 1.743 178.334 176.600 -0.015 0.000 1.000 194 E CA 1.343 57.741 56.400 -0.003 0.000 0.803 194 E CB 0.140 29.846 29.700 0.010 0.000 0.750 194 E HN 0.350 nan 8.360 nan 0.000 0.448 195 K N 0.557 120.938 120.400 -0.032 0.000 2.551 195 K HA -0.008 4.330 4.320 0.029 0.000 0.192 195 K C -0.499 176.078 176.600 -0.038 0.000 1.027 195 K CA 0.266 56.538 56.287 -0.025 0.000 1.059 195 K CB 0.098 32.577 32.500 -0.036 0.000 0.831 195 K HN 0.189 nan 8.250 nan 0.000 0.508 196 E N 1.102 121.267 120.200 -0.057 0.000 2.183 196 E HA -0.221 4.147 4.350 0.029 0.000 0.196 196 E C -0.906 175.648 176.600 -0.076 0.000 1.364 196 E CA 0.195 56.555 56.400 -0.067 0.000 0.700 196 E CB -1.337 28.341 29.700 -0.037 0.000 1.106 196 E HN 0.339 nan 8.360 nan 0.000 0.347 197 L N 0.660 121.808 121.223 -0.125 0.000 2.325 197 L HA 0.303 4.660 4.340 0.029 0.000 0.279 197 L C 0.818 177.603 176.870 -0.141 0.000 1.054 197 L CA -0.526 54.245 54.840 -0.116 0.000 0.804 197 L CB 1.169 43.131 42.059 -0.162 0.000 1.200 197 L HN 0.045 nan 8.230 nan 0.000 0.436 198 K N 2.240 122.593 120.400 -0.078 0.000 2.150 198 K HA 0.214 4.551 4.320 0.029 0.000 0.261 198 K C 0.163 176.731 176.600 -0.055 0.000 1.127 198 K CA -0.216 56.029 56.287 -0.070 0.000 0.989 198 K CB 0.622 33.108 32.500 -0.024 0.000 1.475 198 K HN 0.501 nan 8.250 nan 0.000 0.391 199 V N 4.434 124.286 119.914 -0.103 0.000 2.436 199 V HA 0.078 4.215 4.120 0.029 0.000 0.240 199 V C 0.751 176.869 176.094 0.039 0.000 1.040 199 V CA 0.989 63.278 62.300 -0.018 0.000 1.052 199 V CB -0.211 31.619 31.823 0.011 0.000 0.707 199 V HN 0.850 nan 8.190 nan 0.000 0.469 200 M N -1.815 117.803 119.600 0.030 0.000 2.833 200 M HA 0.498 4.995 4.480 0.029 0.000 0.270 200 M C -1.417 174.921 176.300 0.064 0.000 1.209 200 M CA -0.916 54.431 55.300 0.080 0.000 0.826 200 M CB 1.310 34.004 32.600 0.157 0.000 1.657 200 M HN 0.003 nan 8.290 nan 0.000 0.492 201 D N 1.321 121.766 120.400 0.075 0.000 2.703 201 D HA -0.068 4.590 4.640 0.029 0.000 0.225 201 D C 0.577 176.940 176.300 0.104 0.000 1.119 201 D CA 0.242 54.284 54.000 0.070 0.000 0.845 201 D CB 0.935 41.783 40.800 0.080 0.000 1.182 201 D HN 0.720 nan 8.370 nan 0.000 0.493 202 L N 4.732 125.995 121.223 0.066 0.000 2.079 202 L HA -0.099 4.259 4.340 0.029 0.000 0.210 202 L C 2.107 179.067 176.870 0.150 0.000 1.081 202 L CA 2.533 57.430 54.840 0.094 0.000 0.752 202 L CB -0.898 41.183 42.059 0.038 0.000 0.896 202 L HN 0.590 nan 8.230 nan 0.000 0.433 203 A N -0.524 122.366 122.820 0.116 0.000 1.898 203 A HA -0.047 4.291 4.320 0.029 0.000 0.216 203 A C 2.463 180.141 177.584 0.157 0.000 1.181 203 A CA 1.701 53.816 52.037 0.131 0.000 0.620 203 A CB -1.163 17.910 19.000 0.123 0.000 0.819 203 A HN 0.584 nan 8.150 nan 0.000 0.442 204 A N -1.183 121.738 122.820 0.167 0.000 1.877 204 A HA -0.067 4.270 4.320 0.029 0.000 0.216 204 A C 2.059 179.730 177.584 0.145 0.000 1.186 204 A CA 1.624 53.750 52.037 0.149 0.000 0.620 204 A CB -0.767 18.321 19.000 0.147 0.000 0.822 204 A HN 0.611 nan 8.150 nan 0.000 0.443 205 F N 1.504 121.480 119.950 0.043 0.000 2.126 205 F HA -0.177 4.366 4.527 0.026 0.000 0.299 205 F C 2.551 178.347 175.800 -0.007 0.000 1.096 205 F CA 2.294 60.318 58.000 0.039 0.000 1.255 205 F CB -0.610 38.422 39.000 0.053 0.000 0.997 205 F HN 0.230 nan 8.300 nan 0.000 0.479 206 T N 1.068 115.700 114.554 0.129 0.000 2.759 206 T HA -0.229 4.139 4.350 0.029 0.000 0.269 206 T C 1.860 176.510 174.700 -0.082 0.000 1.042 206 T CA 1.493 63.600 62.100 0.011 0.000 1.140 206 T CB -0.618 68.293 68.868 0.072 0.000 0.864 206 T HN 0.181 nan 8.240 nan 0.000 0.455 207 L N 1.301 122.512 121.223 -0.020 0.000 2.017 207 L HA 0.066 4.424 4.340 0.029 0.000 0.208 207 L C 2.646 179.498 176.870 -0.030 0.000 1.073 207 L CA 1.842 56.694 54.840 0.019 0.000 0.745 207 L CB -1.136 40.930 42.059 0.012 0.000 0.894 207 L HN 0.243 nan 8.230 nan 0.000 0.432 208 A N -0.520 122.195 122.820 -0.175 0.000 1.873 208 A HA -0.229 4.109 4.320 0.029 0.000 0.215 208 A C 2.529 179.766 177.584 -0.578 0.000 1.186 208 A CA 1.688 53.565 52.037 -0.267 0.000 0.616 208 A CB -0.668 18.183 19.000 -0.248 0.000 0.823 208 A HN 0.483 nan 8.150 nan 0.000 0.442 209 R N -0.083 119.849 120.500 -0.947 0.000 2.080 209 R HA -0.203 4.155 4.340 0.029 0.000 0.236 209 R C 1.131 177.019 176.300 -0.686 0.000 1.137 209 R CA 2.172 57.440 56.100 -1.387 0.000 0.943 209 R CB -0.623 29.129 30.300 -0.912 0.000 0.846 209 R HN 0.391 nan 8.270 nan 0.000 0.431 210 D N -0.521 119.638 120.400 -0.402 0.000 2.309 210 D HA -0.099 4.558 4.640 0.029 0.000 0.212 210 D C 0.624 176.625 176.300 -0.498 0.000 0.968 210 D CA 1.181 54.962 54.000 -0.365 0.000 0.882 210 D CB -0.063 40.549 40.800 -0.313 0.000 0.918 210 D HN 0.531 nan 8.370 nan 0.000 0.503 211 H N -0.651 118.287 119.070 -0.220 0.000 2.674 211 H HA 0.274 4.848 4.556 0.031 0.000 0.274 211 H C -0.140 175.116 175.328 -0.121 0.000 1.121 211 H CA -0.322 55.640 56.048 -0.142 0.000 1.132 211 H CB 0.444 30.134 29.762 -0.119 0.000 1.606 211 H HN -0.151 nan 8.280 nan 0.000 0.558 212 K N 0.501 120.837 120.400 -0.108 0.000 3.077 212 K HA -0.195 4.143 4.320 0.029 0.000 0.264 212 K C -0.758 175.894 176.600 0.087 0.000 1.008 212 K CA 0.105 56.401 56.287 0.015 0.000 0.740 212 K CB -1.194 31.336 32.500 0.050 0.000 1.273 212 K HN 0.169 nan 8.250 nan 0.000 0.477 213 L N 1.032 122.281 121.223 0.043 0.000 2.268 213 L HA 0.313 4.670 4.340 0.029 0.000 0.289 213 L C -2.320 174.632 176.870 0.136 0.000 1.064 213 L CA -1.877 53.000 54.840 0.061 0.000 0.824 213 L CB 0.628 42.688 42.059 -0.000 0.000 1.202 213 L HN -0.149 nan 8.230 nan 0.000 0.433 214 P HA 0.161 nan 4.420 nan 0.000 0.265 214 P C -0.913 176.418 177.300 0.053 0.000 1.193 214 P CA 0.495 63.651 63.100 0.092 0.000 0.765 214 P CB 0.435 32.172 31.700 0.062 0.000 0.823 215 I N 3.610 124.220 120.570 0.067 0.000 2.436 215 I HA 0.395 4.583 4.170 0.029 0.000 0.289 215 I C 0.571 176.731 176.117 0.072 0.000 1.010 215 I CA -0.640 60.704 61.300 0.073 0.000 1.098 215 I CB 1.945 40.021 38.000 0.126 0.000 1.266 215 I HN 0.093 nan 8.210 nan 0.000 0.434 216 R N 5.018 125.566 120.500 0.079 0.000 2.288 216 R HA 0.551 4.908 4.340 0.029 0.000 0.326 216 R C -1.149 175.275 176.300 0.207 0.000 0.959 216 R CA -0.633 55.538 56.100 0.118 0.000 0.834 216 R CB 1.879 32.233 30.300 0.090 0.000 1.157 216 R HN 0.369 nan 8.270 nan 0.000 0.470 217 V N 5.932 125.953 119.914 0.177 0.000 2.461 217 V HA 0.438 4.576 4.120 0.029 0.000 0.275 217 V C -0.089 176.154 176.094 0.247 0.000 1.047 217 V CA -0.261 62.143 62.300 0.173 0.000 0.955 217 V CB 0.204 32.083 31.823 0.093 0.000 0.988 217 V HN 0.647 nan 8.190 nan 0.000 0.471 218 F N 2.360 122.332 119.950 0.037 0.000 2.869 218 F HA 0.651 5.197 4.527 0.031 0.000 0.325 218 F C -0.702 175.129 175.800 0.050 0.000 1.184 218 F CA -1.237 56.787 58.000 0.040 0.000 0.951 218 F CB 1.934 40.957 39.000 0.039 0.000 1.421 218 F HN 0.276 nan 8.300 nan 0.000 0.501 219 N N 1.971 120.676 118.700 0.008 0.000 2.511 219 N HA 0.260 5.018 4.740 0.029 0.000 0.249 219 N C 0.374 175.838 175.510 -0.077 0.000 0.971 219 N CA -0.512 52.479 53.050 -0.100 0.000 0.938 219 N CB 1.541 40.066 38.487 0.065 0.000 1.131 219 N HN 0.923 nan 8.380 nan 0.000 0.505 220 M N 1.589 121.005 119.600 -0.306 0.000 2.358 220 M HA -0.003 4.494 4.480 0.029 0.000 0.264 220 M C 0.580 176.902 176.300 0.036 0.000 1.064 220 M CA 1.175 56.427 55.300 -0.079 0.000 1.093 220 M CB -0.121 32.390 32.600 -0.147 0.000 1.401 220 M HN 0.139 nan 8.290 nan 0.000 0.440 221 N N 1.490 120.196 118.700 0.010 0.000 2.376 221 N HA 0.013 4.771 4.740 0.029 0.000 0.177 221 N C 0.371 175.914 175.510 0.054 0.000 1.024 221 N CA 0.639 53.706 53.050 0.028 0.000 0.893 221 N CB -0.047 38.446 38.487 0.011 0.000 0.980 221 N HN 0.466 nan 8.380 nan 0.000 0.439 222 K N 2.751 123.198 120.400 0.078 0.000 2.351 222 K HA 0.115 4.453 4.320 0.029 0.000 0.287 222 K C -2.472 174.188 176.600 0.099 0.000 1.068 222 K CA -1.468 54.873 56.287 0.091 0.000 0.998 222 K CB 0.499 33.068 32.500 0.115 0.000 0.968 222 K HN -0.106 nan 8.250 nan 0.000 0.464 223 P HA -0.050 nan 4.420 nan 0.000 0.264 223 P C 0.395 177.735 177.300 0.066 0.000 1.183 223 P CA 0.788 63.927 63.100 0.064 0.000 0.763 223 P CB 0.678 32.405 31.700 0.045 0.000 0.807 224 G N 2.752 111.591 108.800 0.064 0.000 2.196 224 G HA2 -0.371 3.607 3.960 0.029 0.000 0.268 224 G HA3 -0.371 3.607 3.960 0.029 0.000 0.268 224 G C 1.219 176.147 174.900 0.048 0.000 0.975 224 G CA 0.589 45.717 45.100 0.048 0.000 0.648 224 G HN 0.683 nan 8.290 nan 0.000 0.538 225 A N -0.432 122.443 122.820 0.092 0.000 1.908 225 A HA 0.189 4.526 4.320 0.029 0.000 0.218 225 A C 2.377 179.941 177.584 -0.035 0.000 1.181 225 A CA 2.228 54.327 52.037 0.103 0.000 0.627 225 A CB -0.271 18.885 19.000 0.260 0.000 0.818 225 A HN 1.306 nan 8.150 nan 0.000 0.445 226 L N 0.142 121.355 121.223 -0.017 0.000 1.994 226 L HA -0.163 4.194 4.340 0.029 0.000 0.208 226 L C 2.522 179.296 176.870 -0.161 0.000 1.071 226 L CA 2.581 57.285 54.840 -0.227 0.000 0.745 226 L CB -0.630 41.430 42.059 0.002 0.000 0.892 226 L HN 0.514 nan 8.230 nan 0.000 0.431 227 R N -0.644 119.823 120.500 -0.055 0.000 2.103 227 R HA -0.192 4.165 4.340 0.029 0.000 0.242 227 R C 2.356 178.628 176.300 -0.048 0.000 1.142 227 R CA 1.759 57.838 56.100 -0.036 0.000 0.960 227 R CB -0.236 30.058 30.300 -0.008 0.000 0.858 227 R HN 0.400 nan 8.270 nan 0.000 0.439 228 R N -0.006 120.462 120.500 -0.053 0.000 2.062 228 R HA -0.051 4.306 4.340 0.029 0.000 0.229 228 R C 2.386 178.646 176.300 -0.067 0.000 1.128 228 R CA 1.428 57.501 56.100 -0.046 0.000 0.960 228 R CB -0.507 29.779 30.300 -0.023 0.000 0.855 228 R HN 0.115 nan 8.270 nan 0.000 0.432 229 V N 1.054 120.890 119.914 -0.129 0.000 2.380 229 V HA -0.237 3.901 4.120 0.029 0.000 0.251 229 V C 2.405 178.495 176.094 -0.008 0.000 1.063 229 V CA 1.681 63.903 62.300 -0.130 0.000 1.055 229 V CB -0.370 31.223 31.823 -0.385 0.000 0.657 229 V HN 0.135 nan 8.190 nan 0.000 0.455 230 V N -0.816 119.087 119.914 -0.018 0.000 2.379 230 V HA -0.208 3.930 4.120 0.029 0.000 0.245 230 V C 2.374 178.450 176.094 -0.030 0.000 1.044 230 V CA 1.576 63.918 62.300 0.070 0.000 1.036 230 V CB -0.433 31.415 31.823 0.041 0.000 0.664 230 V HN 0.430 nan 8.190 nan 0.000 0.453 231 M N -0.436 119.135 119.600 -0.049 0.000 2.435 231 M HA -0.006 4.492 4.480 0.029 0.000 0.262 231 M C 1.927 178.163 176.300 -0.105 0.000 1.065 231 M CA 1.492 56.752 55.300 -0.067 0.000 1.076 231 M CB -1.350 31.223 32.600 -0.045 0.000 1.403 231 M HN 0.600 nan 8.290 nan 0.000 0.454 232 G N -0.121 108.605 108.800 -0.122 0.000 2.234 232 G HA2 -0.220 3.758 3.960 0.029 0.000 0.235 232 G HA3 -0.220 3.758 3.960 0.029 0.000 0.235 232 G C 0.132 174.987 174.900 -0.074 0.000 0.997 232 G CA 0.146 45.159 45.100 -0.146 0.000 0.623 232 G HN 0.469 nan 8.290 nan 0.000 0.514 233 E N 0.932 121.100 120.200 -0.053 0.000 2.461 233 E HA 0.230 4.598 4.350 0.029 0.000 0.263 233 E C 0.238 176.828 176.600 -0.018 0.000 1.143 233 E CA 0.313 56.694 56.400 -0.031 0.000 0.994 233 E CB 0.343 30.029 29.700 -0.024 0.000 0.973 233 E HN 0.292 nan 8.360 nan 0.000 0.457 234 K N 2.620 123.015 120.400 -0.007 0.000 2.262 234 K HA 0.118 4.455 4.320 0.029 0.000 0.288 234 K C -0.338 176.270 176.600 0.014 0.000 1.090 234 K CA 0.142 56.431 56.287 0.003 0.000 0.918 234 K CB 0.419 32.921 32.500 0.003 0.000 1.139 234 K HN 0.289 nan 8.250 nan 0.000 0.462 235 E N 1.454 121.667 120.200 0.022 0.000 2.292 235 E HA 0.289 4.657 4.350 0.029 0.000 0.272 235 E C 0.251 176.894 176.600 0.072 0.000 0.881 235 E CA -0.235 56.193 56.400 0.046 0.000 0.754 235 E CB 2.087 31.808 29.700 0.034 0.000 1.201 235 E HN 0.726 nan 8.360 nan 0.000 0.425 236 G N 2.607 111.458 108.800 0.085 0.000 2.606 236 G HA2 -0.275 3.703 3.960 0.029 0.000 0.285 236 G HA3 -0.275 3.703 3.960 0.029 0.000 0.285 236 G C -0.173 174.749 174.900 0.038 0.000 1.311 236 G CA 0.210 45.355 45.100 0.075 0.000 0.922 236 G HN 0.481 nan 8.290 nan 0.000 0.559 237 T N 0.267 114.843 114.554 0.037 0.000 2.907 237 T HA 0.552 4.920 4.350 0.029 0.000 0.284 237 T C 0.078 174.809 174.700 0.052 0.000 1.004 237 T CA 0.005 62.123 62.100 0.029 0.000 1.063 237 T CB 1.786 70.660 68.868 0.010 0.000 0.992 237 T HN 0.933 nan 8.240 nan 0.000 0.483 238 L N 2.772 124.017 121.223 0.036 0.000 2.334 238 L HA 0.753 5.110 4.340 0.029 0.000 0.273 238 L C -1.426 175.437 176.870 -0.011 0.000 1.013 238 L CA -0.652 54.207 54.840 0.033 0.000 0.816 238 L CB 1.107 43.191 42.059 0.041 0.000 1.278 238 L HN 0.647 nan 8.230 nan 0.000 0.431 239 I N 3.929 124.477 120.570 -0.037 0.000 2.497 239 I HA 0.503 4.691 4.170 0.029 0.000 0.284 239 I C -0.767 175.156 176.117 -0.324 0.000 1.060 239 I CA -0.206 61.003 61.300 -0.151 0.000 1.071 239 I CB 1.747 39.719 38.000 -0.047 0.000 1.216 239 I HN 0.744 nan 8.210 nan 0.000 0.442 240 T N 1.434 115.724 114.554 -0.441 0.000 2.778 240 T HA 0.808 5.176 4.350 0.029 0.000 0.293 240 T C -0.740 173.693 174.700 -0.445 0.000 1.144 240 T CA -0.882 60.978 62.100 -0.401 0.000 1.010 240 T CB 3.129 71.933 68.868 -0.107 0.000 1.325 240 T HN 0.669 nan 8.240 nan 0.000 0.515 241 E N 0.000 120.132 120.200 -0.114 0.000 2.725 241 E HA 0.000 4.368 4.350 0.029 0.000 0.291 241 E CA 0.000 56.408 56.400 0.014 0.000 0.976 241 E CB 0.000 29.714 29.700 0.023 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440