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 2wu2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 3.133 123.635 120.500 0.004 0.000 2.267 2 R HA 0.705 5.046 4.340 0.002 0.000 0.319 2 R C -1.575 174.712 176.300 -0.023 0.000 1.067 2 R CA -0.088 56.017 56.100 0.008 0.000 0.936 2 R CB 0.661 30.965 30.300 0.007 0.000 1.006 2 R HN 0.842 nan 8.270 nan 0.000 0.452 3 L N 3.922 125.135 121.223 -0.016 0.000 2.309 3 L HA 0.431 4.772 4.340 0.002 0.000 0.282 3 L C -0.087 176.650 176.870 -0.221 0.000 1.036 3 L CA -0.523 54.224 54.840 -0.155 0.000 0.806 3 L CB 1.853 43.836 42.059 -0.127 0.000 1.220 3 L HN 0.624 nan 8.230 nan 0.000 0.429 4 E N 2.606 122.560 120.200 -0.410 0.000 2.210 4 E HA 0.561 4.912 4.350 0.002 0.000 0.266 4 E C -1.575 174.748 176.600 -0.461 0.000 0.883 4 E CA -0.514 55.733 56.400 -0.254 0.000 0.761 4 E CB 2.298 31.937 29.700 -0.102 0.000 1.156 4 E HN 0.236 nan 8.360 nan 0.000 0.412 5 F N 0.593 120.594 119.950 0.084 0.000 2.563 5 F HA 0.398 4.926 4.527 0.001 0.000 0.316 5 F C 0.242 176.120 175.800 0.131 0.000 1.076 5 F CA -0.892 57.159 58.000 0.085 0.000 0.921 5 F CB 2.278 41.315 39.000 0.063 0.000 1.209 5 F HN 0.211 nan 8.300 nan 0.000 0.462 6 S N 3.612 119.484 115.700 0.287 0.000 2.707 6 S HA 0.737 5.208 4.470 0.002 0.000 0.312 6 S C -1.090 173.652 174.600 0.236 0.000 1.116 6 S CA -0.389 57.952 58.200 0.236 0.000 1.078 6 S CB 0.033 63.318 63.200 0.142 0.000 0.997 6 S HN 0.510 nan 8.310 nan 0.000 0.477 7 I N 4.637 125.373 120.570 0.277 0.000 2.465 7 I HA 0.333 4.504 4.170 0.002 0.000 0.291 7 I C -0.638 175.636 176.117 0.260 0.000 1.014 7 I CA -1.089 60.344 61.300 0.222 0.000 1.093 7 I CB 1.653 39.706 38.000 0.090 0.000 1.267 7 I HN 0.650 nan 8.210 nan 0.000 0.431 8 Y N 6.526 126.883 120.300 0.095 0.000 2.526 8 Y HA 0.210 4.761 4.550 0.002 0.000 0.330 8 Y C -0.099 175.874 175.900 0.122 0.000 1.156 8 Y CA 0.115 58.272 58.100 0.094 0.000 1.419 8 Y CB 0.311 38.808 38.460 0.061 0.000 1.250 8 Y HN 0.431 nan 8.280 nan 0.000 0.540 9 R N 5.697 126.194 120.500 -0.006 0.000 2.670 9 R HA 0.397 4.738 4.340 0.002 0.000 0.289 9 R C -2.083 174.234 176.300 0.028 0.000 0.965 9 R CA -1.185 54.958 56.100 0.070 0.000 0.899 9 R CB 1.634 31.979 30.300 0.075 0.000 1.173 9 R HN 0.809 nan 8.270 nan 0.000 0.456 10 Y N 1.586 121.883 120.300 -0.005 0.000 2.314 10 Y HA 0.277 4.828 4.550 0.001 0.000 0.317 10 Y C -1.714 174.208 175.900 0.037 0.000 1.234 10 Y CA -0.861 57.232 58.100 -0.010 0.000 1.111 10 Y CB 1.532 40.005 38.460 0.021 0.000 1.283 10 Y HN 0.592 nan 8.280 nan 0.000 0.418 11 N N 8.267 126.551 118.700 -0.693 0.000 2.504 11 N HA 0.432 5.173 4.740 0.002 0.000 0.280 11 N C -2.498 172.547 175.510 -0.775 0.000 1.052 11 N CA -2.497 50.215 53.050 -0.564 0.000 0.887 11 N CB 2.744 41.082 38.487 -0.248 0.000 1.323 11 N HN 0.376 nan 8.380 nan 0.000 0.509 12 P HA -0.034 nan 4.420 nan 0.000 0.225 12 P C -0.035 177.159 177.300 -0.177 0.000 1.148 12 P CA 1.035 63.902 63.100 -0.388 0.000 0.779 12 P CB 0.533 32.180 31.700 -0.088 0.000 0.780 13 D N -1.107 119.198 120.400 -0.159 0.000 2.340 13 D HA 0.041 4.682 4.640 0.002 0.000 0.220 13 D C 1.557 177.806 176.300 -0.084 0.000 1.039 13 D CA 0.388 54.335 54.000 -0.088 0.000 0.866 13 D CB 0.711 41.472 40.800 -0.065 0.000 0.913 13 D HN 0.134 nan 8.370 nan 0.000 0.523 14 V N -0.070 119.771 119.914 -0.122 0.000 3.159 14 V HA 0.032 4.153 4.120 0.002 0.000 0.234 14 V C 0.099 176.146 176.094 -0.077 0.000 1.313 14 V CA 0.197 62.444 62.300 -0.089 0.000 1.271 14 V CB 1.031 32.803 31.823 -0.085 0.000 1.053 14 V HN -0.058 nan 8.190 nan 0.000 0.476 15 D N 1.179 121.506 120.400 -0.122 0.000 2.198 15 D HA 0.179 4.820 4.640 0.002 0.000 0.245 15 D C 0.382 176.720 176.300 0.062 0.000 1.079 15 D CA -0.182 53.798 54.000 -0.034 0.000 0.854 15 D CB 2.126 42.920 40.800 -0.010 0.000 1.148 15 D HN 0.059 nan 8.370 nan 0.000 0.456 16 D N 1.003 121.446 120.400 0.071 0.000 2.097 16 D HA -0.073 4.568 4.640 0.002 0.000 0.195 16 D C 0.184 176.572 176.300 0.147 0.000 0.989 16 D CA 0.950 55.002 54.000 0.087 0.000 0.827 16 D CB 0.581 41.408 40.800 0.045 0.000 0.966 16 D HN 0.511 nan 8.370 nan 0.000 0.456 17 A N -0.419 122.489 122.820 0.146 0.000 2.593 17 A HA 0.586 4.906 4.320 0.002 0.000 0.290 17 A C -2.635 175.020 177.584 0.118 0.000 1.126 17 A CA -1.046 51.048 52.037 0.096 0.000 0.695 17 A CB 1.437 20.441 19.000 0.007 0.000 1.290 17 A HN -0.145 nan 8.150 nan 0.000 0.414 18 P HA 0.399 nan 4.420 nan 0.000 0.270 18 P C -0.793 176.370 177.300 -0.229 0.000 1.223 18 P CA 0.067 63.035 63.100 -0.220 0.000 0.785 18 P CB 0.454 31.769 31.700 -0.642 0.000 0.923 19 R N 0.189 120.521 120.500 -0.279 0.000 2.781 19 R HA 0.721 5.062 4.340 0.002 0.000 0.269 19 R C -0.948 175.261 176.300 -0.152 0.000 1.025 19 R CA -1.031 54.975 56.100 -0.158 0.000 0.914 19 R CB 0.866 31.126 30.300 -0.067 0.000 1.236 19 R HN 0.153 nan 8.270 nan 0.000 0.465 20 M N 1.552 121.126 119.600 -0.044 0.000 2.364 20 M HA 0.349 4.830 4.480 0.002 0.000 0.334 20 M C -0.753 175.578 176.300 0.053 0.000 1.107 20 M CA -0.426 54.895 55.300 0.036 0.000 0.988 20 M CB 1.500 34.138 32.600 0.064 0.000 1.673 20 M HN 0.700 nan 8.290 nan 0.000 0.441 21 Q N 1.700 121.569 119.800 0.115 0.000 2.340 21 Q HA 0.312 4.653 4.340 0.002 0.000 0.268 21 Q C -1.284 174.786 176.000 0.117 0.000 1.031 21 Q CA -0.669 55.172 55.803 0.063 0.000 0.804 21 Q CB 1.757 30.521 28.738 0.044 0.000 1.286 21 Q HN 0.529 nan 8.270 nan 0.000 0.448 22 D N 2.984 123.390 120.400 0.010 0.000 2.424 22 D HA 0.139 4.780 4.640 0.002 0.000 0.244 22 D C -1.052 175.222 176.300 -0.044 0.000 1.134 22 D CA 0.990 55.023 54.000 0.054 0.000 0.881 22 D CB 0.332 41.138 40.800 0.010 0.000 1.191 22 D HN 0.371 nan 8.370 nan 0.000 0.445 23 Y N -0.157 120.232 120.300 0.149 0.000 2.553 23 Y HA 0.402 4.953 4.550 0.002 0.000 0.347 23 Y C 0.418 176.464 175.900 0.243 0.000 1.019 23 Y CA -0.775 57.425 58.100 0.166 0.000 1.032 23 Y CB 2.375 40.920 38.460 0.142 0.000 1.284 23 Y HN 0.068 nan 8.280 nan 0.000 0.466 24 T N 3.029 117.801 114.554 0.365 0.000 2.893 24 T HA 0.628 4.979 4.350 0.002 0.000 0.293 24 T C -1.952 172.917 174.700 0.283 0.000 1.027 24 T CA -0.546 61.722 62.100 0.279 0.000 0.988 24 T CB 1.500 70.454 68.868 0.143 0.000 1.043 24 T HN 0.359 nan 8.240 nan 0.000 0.461 25 L N 2.725 124.117 121.223 0.281 0.000 2.470 25 L HA 0.498 4.839 4.340 0.002 0.000 0.268 25 L C -0.925 176.033 176.870 0.146 0.000 0.964 25 L CA -0.531 54.443 54.840 0.224 0.000 0.839 25 L CB 1.960 44.206 42.059 0.312 0.000 1.276 25 L HN 0.460 nan 8.230 nan 0.000 0.403 26 E N 3.563 123.821 120.200 0.098 0.000 2.290 26 E HA 0.580 4.931 4.350 0.002 0.000 0.277 26 E C -0.575 176.063 176.600 0.063 0.000 1.035 26 E CA -0.091 56.349 56.400 0.066 0.000 0.873 26 E CB 1.524 31.254 29.700 0.049 0.000 1.029 26 E HN 0.663 nan 8.360 nan 0.000 0.419 27 A N 2.931 125.783 122.820 0.052 0.000 2.354 27 A HA 0.326 4.647 4.320 0.002 0.000 0.321 27 A C -0.440 177.162 177.584 0.030 0.000 1.125 27 A CA -0.788 51.277 52.037 0.046 0.000 0.799 27 A CB 1.148 20.178 19.000 0.050 0.000 1.293 27 A HN 0.445 nan 8.150 nan 0.000 0.452 28 D N 0.595 121.010 120.400 0.026 0.000 2.339 28 D HA 0.117 4.758 4.640 0.002 0.000 0.256 28 D C 1.141 177.450 176.300 0.014 0.000 1.214 28 D CA 0.285 54.296 54.000 0.018 0.000 0.877 28 D CB 0.778 41.587 40.800 0.016 0.000 1.111 28 D HN 0.602 nan 8.370 nan 0.000 0.478 29 E N 2.386 122.592 120.200 0.011 0.000 2.045 29 E HA -0.194 4.157 4.350 0.002 0.000 0.212 29 E C 0.947 177.550 176.600 0.005 0.000 1.039 29 E CA 1.377 57.781 56.400 0.007 0.000 0.860 29 E CB -0.125 29.578 29.700 0.005 0.000 0.776 29 E HN 0.587 nan 8.360 nan 0.000 0.467 30 G N 0.692 109.496 108.800 0.006 0.000 3.455 30 G HA2 0.061 4.022 3.960 0.002 0.000 0.250 30 G HA3 0.061 4.022 3.960 0.002 0.000 0.250 30 G C -0.123 174.780 174.900 0.006 0.000 1.071 30 G CA -0.161 44.942 45.100 0.005 0.000 1.812 30 G HN 0.028 nan 8.290 nan 0.000 0.643 31 R N 0.262 120.766 120.500 0.007 0.000 2.633 31 R HA 0.199 4.540 4.340 0.002 0.000 0.255 31 R C -2.611 173.694 176.300 0.010 0.000 1.106 31 R CA -0.654 55.451 56.100 0.008 0.000 0.959 31 R CB 1.666 31.972 30.300 0.010 0.000 1.259 31 R HN 0.126 nan 8.270 nan 0.000 0.453 32 D N 5.732 126.137 120.400 0.008 0.000 2.464 32 D HA 0.253 4.894 4.640 0.002 0.000 0.243 32 D C 0.282 176.588 176.300 0.010 0.000 1.104 32 D CA -0.493 53.512 54.000 0.009 0.000 0.883 32 D CB 0.809 41.612 40.800 0.004 0.000 1.050 32 D HN 0.507 nan 8.370 nan 0.000 0.524 33 M N 0.643 120.253 119.600 0.017 0.000 2.197 33 M HA 0.428 4.909 4.480 0.002 0.000 0.305 33 M C -0.073 176.235 176.300 0.012 0.000 1.162 33 M CA -0.547 54.762 55.300 0.015 0.000 1.099 33 M CB 0.945 33.558 32.600 0.021 0.000 1.430 33 M HN -0.015 nan 8.290 nan 0.000 0.481 34 M N 1.531 121.132 119.600 0.001 0.000 2.227 34 M HA 0.168 4.648 4.480 0.002 0.000 0.316 34 M C 0.875 177.166 176.300 -0.014 0.000 1.144 34 M CA -0.470 54.826 55.300 -0.008 0.000 1.121 34 M CB 0.603 33.192 32.600 -0.018 0.000 1.440 34 M HN 0.974 nan 8.290 nan 0.000 0.473 35 L N 2.188 123.398 121.223 -0.021 0.000 2.012 35 L HA -0.192 4.149 4.340 0.002 0.000 0.210 35 L C 1.964 178.752 176.870 -0.136 0.000 1.073 35 L CA 1.755 56.569 54.840 -0.042 0.000 0.748 35 L CB -0.825 41.211 42.059 -0.039 0.000 0.891 35 L HN 0.712 nan 8.230 nan 0.000 0.431 36 L N -0.219 120.923 121.223 -0.136 0.000 2.043 36 L HA -0.270 4.071 4.340 0.002 0.000 0.212 36 L C 2.108 178.890 176.870 -0.147 0.000 1.075 36 L CA 2.050 56.784 54.840 -0.177 0.000 0.752 36 L CB -1.077 40.924 42.059 -0.096 0.000 0.891 36 L HN 0.397 nan 8.230 nan 0.000 0.432 37 D N -0.188 120.163 120.400 -0.082 0.000 2.123 37 D HA -0.201 4.440 4.640 0.002 0.000 0.196 37 D C 2.146 178.395 176.300 -0.085 0.000 0.992 37 D CA 1.615 55.583 54.000 -0.053 0.000 0.833 37 D CB -0.207 40.580 40.800 -0.021 0.000 0.954 37 D HN 0.539 nan 8.370 nan 0.000 0.455 38 A N 0.757 123.505 122.820 -0.120 0.000 1.898 38 A HA -0.074 4.247 4.320 0.002 0.000 0.216 38 A C 2.442 179.819 177.584 -0.344 0.000 1.181 38 A CA 0.690 52.619 52.037 -0.180 0.000 0.620 38 A CB -0.717 18.206 19.000 -0.128 0.000 0.819 38 A HN 0.162 nan 8.150 nan 0.000 0.442 39 L N -0.554 120.410 121.223 -0.432 0.000 2.046 39 L HA -0.178 4.163 4.340 0.002 0.000 0.208 39 L C 2.450 179.164 176.870 -0.259 0.000 1.077 39 L CA 1.278 55.765 54.840 -0.588 0.000 0.747 39 L CB -0.499 40.913 42.059 -1.078 0.000 0.896 39 L HN 0.368 nan 8.230 nan 0.000 0.432 40 I N -0.684 119.829 120.570 -0.095 0.000 2.286 40 I HA -0.310 3.861 4.170 0.002 0.000 0.248 40 I C 2.558 178.700 176.117 0.042 0.000 1.115 40 I CA 1.314 62.683 61.300 0.114 0.000 1.392 40 I CB -0.226 37.827 38.000 0.088 0.000 1.065 40 I HN 0.364 nan 8.210 nan 0.000 0.418 41 Q N 0.231 120.013 119.800 -0.030 0.000 2.172 41 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 41 Q C 2.388 178.373 176.000 -0.024 0.000 0.964 41 Q CA 1.044 56.836 55.803 -0.018 0.000 0.855 41 Q CB 0.023 28.749 28.738 -0.020 0.000 0.918 41 Q HN 0.528 nan 8.270 nan 0.000 0.444 42 L N 0.735 121.899 121.223 -0.098 0.000 2.083 42 L HA -0.194 4.147 4.340 0.002 0.000 0.209 42 L C 2.495 179.373 176.870 0.013 0.000 1.083 42 L CA 1.174 55.956 54.840 -0.096 0.000 0.752 42 L CB -0.321 41.517 42.059 -0.368 0.000 0.899 42 L HN 0.142 nan 8.230 nan 0.000 0.433 43 K N 0.448 120.881 120.400 0.055 0.000 2.211 43 K HA -0.175 4.146 4.320 0.002 0.000 0.203 43 K C 1.812 178.445 176.600 0.055 0.000 1.050 43 K CA 1.089 57.428 56.287 0.087 0.000 0.945 43 K CB 0.096 32.672 32.500 0.127 0.000 0.732 43 K HN 0.353 nan 8.250 nan 0.000 0.451 44 E N 0.185 120.413 120.200 0.046 0.000 2.209 44 E HA -0.205 4.146 4.350 0.002 0.000 0.196 44 E C 1.800 178.426 176.600 0.042 0.000 0.993 44 E CA 0.976 57.397 56.400 0.036 0.000 0.819 44 E CB 0.119 29.837 29.700 0.030 0.000 0.745 44 E HN 0.220 nan 8.360 nan 0.000 0.477 45 K N 0.398 120.834 120.400 0.060 0.000 2.313 45 K HA -0.043 4.278 4.320 0.002 0.000 0.197 45 K C -0.067 176.587 176.600 0.090 0.000 1.061 45 K CA 0.373 56.703 56.287 0.072 0.000 0.980 45 K CB 0.729 33.283 32.500 0.089 0.000 0.888 45 K HN -0.102 nan 8.250 nan 0.000 0.502 46 D N 0.710 121.183 120.400 0.122 0.000 2.408 46 D HA 0.215 4.856 4.640 0.002 0.000 0.261 46 D C -2.274 174.083 176.300 0.094 0.000 1.190 46 D CA -2.338 51.742 54.000 0.135 0.000 0.910 46 D CB 1.819 42.781 40.800 0.269 0.000 1.097 46 D HN -0.113 nan 8.370 nan 0.000 0.522 47 P HA -0.101 nan 4.420 nan 0.000 0.225 47 P C 1.257 178.562 177.300 0.008 0.000 1.148 47 P CA 0.759 63.870 63.100 0.020 0.000 0.779 47 P CB 0.185 31.890 31.700 0.008 0.000 0.780 48 S N -1.283 114.435 115.700 0.029 0.000 2.515 48 S HA -0.053 4.418 4.470 0.002 0.000 0.231 48 S C 0.821 175.440 174.600 0.032 0.000 0.987 48 S CA -0.033 58.180 58.200 0.022 0.000 0.936 48 S CB -1.128 62.090 63.200 0.030 0.000 0.766 48 S HN -0.005 nan 8.310 nan 0.000 0.528 49 L N 3.374 124.632 121.223 0.059 0.000 2.456 49 L HA 0.391 4.732 4.340 0.002 0.000 0.277 49 L C -0.583 176.284 176.870 -0.005 0.000 1.124 49 L CA 0.206 55.098 54.840 0.086 0.000 0.880 49 L CB 0.316 42.450 42.059 0.125 0.000 1.192 49 L HN 0.120 nan 8.230 nan 0.000 0.463 50 S N 6.387 122.092 115.700 0.008 0.000 2.437 50 S HA 0.804 5.275 4.470 0.002 0.000 0.305 50 S C -0.745 173.860 174.600 0.010 0.000 1.109 50 S CA -0.378 57.751 58.200 -0.119 0.000 1.099 50 S CB 0.668 63.833 63.200 -0.059 0.000 1.004 50 S HN 0.491 nan 8.310 nan 0.000 0.475 51 F N -0.397 119.543 119.950 -0.018 0.000 2.686 51 F HA 0.659 5.187 4.527 0.001 0.000 0.311 51 F C -0.728 175.060 175.800 -0.020 0.000 1.128 51 F CA -1.485 56.501 58.000 -0.024 0.000 0.946 51 F CB 1.061 40.032 39.000 -0.048 0.000 1.336 51 F HN 0.245 nan 8.300 nan 0.000 0.457 52 R N 1.847 122.464 120.500 0.195 0.000 2.486 52 R HA 0.789 5.130 4.340 0.002 0.000 0.286 52 R C -0.613 175.799 176.300 0.187 0.000 0.999 52 R CA -1.026 55.141 56.100 0.111 0.000 0.993 52 R CB 1.632 31.973 30.300 0.069 0.000 1.084 52 R HN 0.877 nan 8.270 nan 0.000 0.487 53 R N 0.104 120.677 120.500 0.122 0.000 2.753 53 R HA 0.271 4.612 4.340 0.002 0.000 0.272 53 R C -1.356 174.982 176.300 0.063 0.000 1.034 53 R CA -0.550 55.618 56.100 0.114 0.000 0.869 53 R CB 1.126 31.543 30.300 0.194 0.000 1.264 53 R HN 0.675 nan 8.270 nan 0.000 0.481 54 S N -0.297 115.430 115.700 0.046 0.000 4.772 54 S HA 0.004 4.475 4.470 0.002 0.000 0.177 54 S C 1.433 176.047 174.600 0.024 0.000 1.117 54 S CA 0.614 58.832 58.200 0.030 0.000 1.250 54 S CB -0.798 62.416 63.200 0.023 0.000 1.749 54 S HN 0.870 nan 8.310 nan 0.000 0.589 55 C N 3.876 123.187 119.300 0.019 0.000 2.464 55 C HA 0.423 4.883 4.460 0.002 0.000 0.278 55 C C 1.560 176.557 174.990 0.011 0.000 1.375 55 C CA 1.172 60.197 59.018 0.013 0.000 1.761 55 C CB -1.397 26.348 27.740 0.009 0.000 1.944 55 C HN 0.973 nan 8.230 nan 0.000 0.509 56 R N 2.167 122.674 120.500 0.012 0.000 3.932 56 R HA -0.271 4.070 4.340 0.002 0.000 0.318 56 R C 0.180 176.480 176.300 -0.000 0.000 1.219 56 R CA 2.174 58.278 56.100 0.007 0.000 0.889 56 R CB -3.356 26.951 30.300 0.011 0.000 1.309 56 R HN 0.883 nan 8.270 nan 0.000 0.537 57 E N -1.611 118.589 120.200 -0.001 0.000 2.846 57 E HA 0.301 4.652 4.350 0.002 0.000 0.211 57 E C 0.863 177.457 176.600 -0.009 0.000 0.975 57 E CA -0.340 56.057 56.400 -0.004 0.000 1.211 57 E CB 0.442 30.141 29.700 -0.001 0.000 1.052 57 E HN 0.761 nan 8.360 nan 0.000 0.487 58 G N 0.597 109.390 108.800 -0.012 0.000 2.137 58 G HA2 -0.256 3.705 3.960 0.002 0.000 0.237 58 G HA3 -0.256 3.705 3.960 0.002 0.000 0.237 58 G C 0.606 175.494 174.900 -0.020 0.000 1.002 58 G CA 0.336 45.425 45.100 -0.018 0.000 0.702 58 G HN 0.264 nan 8.290 nan 0.000 0.515 59 V N -0.440 119.466 119.914 -0.014 0.000 3.219 59 V HA -0.006 4.115 4.120 0.002 0.000 0.240 59 V C 2.809 178.898 176.094 -0.007 0.000 1.222 59 V CA 1.747 64.040 62.300 -0.013 0.000 1.181 59 V CB 0.143 31.962 31.823 -0.006 0.000 0.941 59 V HN 1.066 nan 8.190 nan 0.000 0.471 60 C N 0.558 119.858 119.300 -0.001 0.000 2.485 60 C HA 0.461 4.922 4.460 0.002 0.000 0.278 60 C C 2.114 177.108 174.990 0.006 0.000 1.356 60 C CA 0.454 59.475 59.018 0.006 0.000 1.747 60 C CB -0.394 27.354 27.740 0.012 0.000 2.001 60 C HN 0.993 nan 8.230 nan 0.000 0.501 61 G N 0.687 109.484 108.800 -0.004 0.000 2.141 61 G HA2 -0.274 3.687 3.960 0.002 0.000 0.242 61 G HA3 -0.274 3.687 3.960 0.002 0.000 0.242 61 G C 0.905 175.799 174.900 -0.010 0.000 0.982 61 G CA 0.734 45.826 45.100 -0.013 0.000 0.662 61 G HN 0.602 nan 8.290 nan 0.000 0.527 62 S N 0.860 116.563 115.700 0.006 0.000 2.355 62 S HA -0.005 4.466 4.470 0.002 0.000 0.222 62 S C 1.433 176.039 174.600 0.011 0.000 1.031 62 S CA 1.511 59.723 58.200 0.020 0.000 0.993 62 S CB -0.121 63.101 63.200 0.037 0.000 0.859 62 S HN 0.838 nan 8.310 nan 0.000 0.453 63 D N 1.332 121.734 120.400 0.003 0.000 3.071 63 D HA 0.249 4.890 4.640 0.002 0.000 0.259 63 D C 0.334 176.611 176.300 -0.038 0.000 1.331 63 D CA -0.362 53.638 54.000 -0.001 0.000 0.861 63 D CB -0.614 40.188 40.800 0.005 0.000 1.059 63 D HN 0.169 nan 8.370 nan 0.000 0.486 64 G N 0.556 109.321 108.800 -0.057 0.000 2.343 64 G HA2 0.444 4.405 3.960 0.002 0.000 0.254 64 G HA3 0.444 4.405 3.960 0.002 0.000 0.254 64 G C -0.327 174.528 174.900 -0.076 0.000 1.277 64 G CA -0.196 44.856 45.100 -0.080 0.000 0.909 64 G HN 0.370 nan 8.290 nan 0.000 0.502 65 L N 1.627 122.807 121.223 -0.071 0.000 2.415 65 L HA 0.392 4.733 4.340 0.002 0.000 0.256 65 L C -0.175 176.660 176.870 -0.059 0.000 1.010 65 L CA -1.125 53.673 54.840 -0.070 0.000 0.826 65 L CB 2.434 44.451 42.059 -0.071 0.000 1.405 65 L HN 0.461 nan 8.230 nan 0.000 0.410 66 N N 2.414 121.078 118.700 -0.060 0.000 2.420 66 N HA 0.425 5.166 4.740 0.002 0.000 0.249 66 N C -1.465 174.030 175.510 -0.024 0.000 1.033 66 N CA -0.264 52.762 53.050 -0.039 0.000 0.944 66 N CB 0.818 39.275 38.487 -0.049 0.000 1.113 66 N HN 0.530 nan 8.380 nan 0.000 0.502 67 M N 2.939 122.532 119.600 -0.011 0.000 2.078 67 M HA 0.207 4.688 4.480 0.002 0.000 0.320 67 M C -0.055 176.251 176.300 0.010 0.000 0.969 67 M CA -0.596 54.706 55.300 0.002 0.000 0.929 67 M CB 0.922 33.520 32.600 -0.003 0.000 1.504 67 M HN 0.402 nan 8.290 nan 0.000 0.419 68 N N 2.752 121.463 118.700 0.018 0.000 2.714 68 N HA -0.192 4.549 4.740 0.002 0.000 0.252 68 N C 0.769 176.289 175.510 0.017 0.000 1.014 68 N CA 1.604 54.664 53.050 0.016 0.000 0.735 68 N CB -1.079 37.413 38.487 0.008 0.000 0.924 68 N HN 1.198 nan 8.380 nan 0.000 0.540 69 G N -1.478 107.333 108.800 0.019 0.000 2.253 69 G HA2 -0.365 3.596 3.960 0.002 0.000 0.251 69 G HA3 -0.365 3.596 3.960 0.002 0.000 0.251 69 G C 0.064 174.982 174.900 0.029 0.000 0.998 69 G CA 0.811 45.927 45.100 0.026 0.000 0.621 69 G HN 0.675 nan 8.290 nan 0.000 0.524 70 K N 0.700 121.110 120.400 0.017 0.000 2.270 70 K HA 0.487 4.808 4.320 0.002 0.000 0.255 70 K C -0.373 176.228 176.600 0.001 0.000 0.936 70 K CA -0.897 55.399 56.287 0.015 0.000 0.809 70 K CB 0.560 33.065 32.500 0.009 0.000 1.131 70 K HN 0.084 nan 8.250 nan 0.000 0.427 71 N N 0.981 119.680 118.700 -0.001 0.000 2.479 71 N HA 0.348 5.089 4.740 0.002 0.000 0.257 71 N C -0.061 175.430 175.510 -0.031 0.000 1.232 71 N CA 0.447 53.484 53.050 -0.022 0.000 0.920 71 N CB 1.444 39.915 38.487 -0.026 0.000 1.105 71 N HN 0.837 nan 8.380 nan 0.000 0.444 72 G N -0.458 108.317 108.800 -0.043 0.000 2.342 72 G HA2 0.347 4.308 3.960 0.002 0.000 0.297 72 G HA3 0.347 4.308 3.960 0.002 0.000 0.297 72 G C -1.726 173.144 174.900 -0.050 0.000 1.313 72 G CA -0.803 44.270 45.100 -0.043 0.000 0.830 72 G HN 0.366 nan 8.290 nan 0.000 0.506 73 L N 1.091 122.286 121.223 -0.046 0.000 2.289 73 L HA 0.521 4.862 4.340 0.002 0.000 0.285 73 L C 1.733 178.575 176.870 -0.047 0.000 1.049 73 L CA -0.432 54.380 54.840 -0.046 0.000 0.804 73 L CB 1.725 43.760 42.059 -0.040 0.000 1.195 73 L HN 0.829 nan 8.230 nan 0.000 0.428 74 A N 2.195 124.979 122.820 -0.059 0.000 1.972 74 A HA -0.185 4.135 4.320 0.002 0.000 0.219 74 A C 2.170 179.718 177.584 -0.061 0.000 1.169 74 A CA 1.842 53.832 52.037 -0.077 0.000 0.635 74 A CB -0.789 18.133 19.000 -0.130 0.000 0.810 74 A HN 1.002 nan 8.150 nan 0.000 0.446 75 C N -1.030 118.243 119.300 -0.046 0.000 2.448 75 C HA 0.277 4.738 4.460 0.002 0.000 0.280 75 C C 1.817 176.793 174.990 -0.025 0.000 1.398 75 C CA 0.510 59.508 59.018 -0.032 0.000 1.774 75 C CB -1.573 26.155 27.740 -0.019 0.000 1.888 75 C HN 0.706 nan 8.230 nan 0.000 0.519 76 I N -1.698 118.856 120.570 -0.025 0.000 4.050 76 I HA 0.305 4.475 4.170 0.002 0.000 0.327 76 I C -0.347 175.758 176.117 -0.019 0.000 1.473 76 I CA -0.025 61.262 61.300 -0.020 0.000 1.124 76 I CB -0.172 37.816 38.000 -0.020 0.000 1.129 76 I HN -0.049 nan 8.210 nan 0.000 0.428 77 T N 4.566 119.107 114.554 -0.021 0.000 2.762 77 T HA 0.412 4.763 4.350 0.002 0.000 0.303 77 T C -2.518 172.177 174.700 -0.009 0.000 0.977 77 T CA -1.148 60.943 62.100 -0.016 0.000 0.961 77 T CB 0.868 69.725 68.868 -0.018 0.000 0.944 77 T HN 0.034 nan 8.240 nan 0.000 0.481 78 P HA 0.193 nan 4.420 nan 0.000 0.271 78 P C 1.034 178.338 177.300 0.008 0.000 1.216 78 P CA -0.570 62.530 63.100 0.001 0.000 0.776 78 P CB 0.531 32.230 31.700 -0.001 0.000 0.881 79 I N 1.723 122.305 120.570 0.019 0.000 2.335 79 I HA -0.217 3.954 4.170 0.002 0.000 0.251 79 I C 2.044 178.161 176.117 -0.000 0.000 1.129 79 I CA 2.121 63.437 61.300 0.027 0.000 1.402 79 I CB -1.574 36.456 38.000 0.050 0.000 1.069 79 I HN 0.390 nan 8.210 nan 0.000 0.424 80 S N 1.029 116.727 115.700 -0.002 0.000 2.428 80 S HA -0.008 4.463 4.470 0.002 0.000 0.230 80 S C 2.129 176.722 174.600 -0.012 0.000 1.014 80 S CA 0.745 58.939 58.200 -0.010 0.000 0.957 80 S CB -0.323 62.873 63.200 -0.006 0.000 0.784 80 S HN 0.375 nan 8.310 nan 0.000 0.499 81 A N 1.104 123.918 122.820 -0.008 0.000 2.119 81 A HA 0.382 4.702 4.320 0.002 0.000 0.217 81 A C 2.082 179.660 177.584 -0.011 0.000 1.153 81 A CA 0.734 52.766 52.037 -0.009 0.000 0.692 81 A CB -0.454 18.541 19.000 -0.007 0.000 0.799 81 A HN 0.571 nan 8.150 nan 0.000 0.458 82 L N -1.311 119.904 121.223 -0.013 0.000 2.515 82 L HA 0.157 4.498 4.340 0.002 0.000 0.223 82 L C 0.596 177.441 176.870 -0.042 0.000 1.079 82 L CA -0.194 54.635 54.840 -0.019 0.000 0.857 82 L CB -0.113 41.943 42.059 -0.006 0.000 1.050 82 L HN 0.249 nan 8.230 nan 0.000 0.476 83 N N 1.458 120.128 118.700 -0.050 0.000 2.444 83 N HA 0.198 4.939 4.740 0.002 0.000 0.271 83 N C -1.049 174.427 175.510 -0.057 0.000 1.069 83 N CA 0.118 53.122 53.050 -0.076 0.000 0.965 83 N CB 0.618 39.056 38.487 -0.080 0.000 1.092 83 N HN 0.079 nan 8.380 nan 0.000 0.476 84 Q N 3.126 122.888 119.800 -0.063 0.000 2.285 84 Q HA 0.416 4.757 4.340 0.002 0.000 0.269 84 Q C -2.435 173.537 176.000 -0.047 0.000 1.030 84 Q CA -1.992 53.784 55.803 -0.044 0.000 0.788 84 Q CB 2.043 30.760 28.738 -0.034 0.000 1.266 84 Q HN 0.517 nan 8.270 nan 0.000 0.438 85 P HA -0.119 nan 4.420 nan 0.000 0.261 85 P C 0.813 178.095 177.300 -0.031 0.000 1.173 85 P CA 1.378 64.459 63.100 -0.033 0.000 0.760 85 P CB 0.384 32.069 31.700 -0.023 0.000 0.783 86 G N 1.502 110.282 108.800 -0.032 0.000 2.220 86 G HA2 -0.287 3.674 3.960 0.002 0.000 0.269 86 G HA3 -0.287 3.674 3.960 0.002 0.000 0.269 86 G C 0.231 175.114 174.900 -0.028 0.000 0.977 86 G CA 0.636 45.720 45.100 -0.026 0.000 0.634 86 G HN 0.599 nan 8.290 nan 0.000 0.539 87 K N 0.622 121.000 120.400 -0.037 0.000 2.156 87 K HA 0.669 4.990 4.320 0.002 0.000 0.250 87 K C 0.400 176.964 176.600 -0.059 0.000 0.955 87 K CA -0.560 55.705 56.287 -0.036 0.000 0.855 87 K CB 0.972 33.453 32.500 -0.031 0.000 1.101 87 K HN 0.236 nan 8.250 nan 0.000 0.434 88 K N 1.832 122.204 120.400 -0.046 0.000 2.144 88 K HA 0.354 4.675 4.320 0.002 0.000 0.270 88 K C -0.164 176.391 176.600 -0.074 0.000 1.005 88 K CA -0.488 55.758 56.287 -0.068 0.000 0.932 88 K CB 0.842 33.337 32.500 -0.009 0.000 1.021 88 K HN 0.424 nan 8.250 nan 0.000 0.462 89 I N 2.644 123.124 120.570 -0.150 0.000 2.436 89 I HA 0.001 4.172 4.170 0.002 0.000 0.289 89 I C -0.356 175.802 176.117 0.068 0.000 1.083 89 I CA -0.367 60.888 61.300 -0.075 0.000 1.372 89 I CB 0.605 38.497 38.000 -0.180 0.000 1.408 89 I HN 0.149 nan 8.210 nan 0.000 0.516 90 V N 8.479 128.432 119.914 0.066 0.000 2.350 90 V HA 0.395 4.516 4.120 0.002 0.000 0.276 90 V C 0.153 176.298 176.094 0.085 0.000 1.028 90 V CA -0.349 62.004 62.300 0.088 0.000 0.860 90 V CB 1.099 32.960 31.823 0.063 0.000 0.990 90 V HN 0.459 nan 8.190 nan 0.000 0.453 91 I N 6.136 126.768 120.570 0.104 0.000 2.389 91 I HA 0.616 4.787 4.170 0.002 0.000 0.288 91 I C 0.044 176.196 176.117 0.059 0.000 0.999 91 I CA -0.491 60.844 61.300 0.057 0.000 1.129 91 I CB 1.553 39.571 38.000 0.029 0.000 1.288 91 I HN 0.513 nan 8.210 nan 0.000 0.444 92 R N 5.970 126.466 120.500 -0.007 0.000 2.808 92 R HA 0.561 4.901 4.340 0.002 0.000 0.272 92 R C -2.775 173.409 176.300 -0.193 0.000 0.995 92 R CA -1.813 54.230 56.100 -0.096 0.000 0.917 92 R CB 2.316 32.566 30.300 -0.084 0.000 1.217 92 R HN 0.249 nan 8.270 nan 0.000 0.471 93 P HA 0.074 nan 4.420 nan 0.000 0.272 93 P C -0.306 176.864 177.300 -0.216 0.000 1.230 93 P CA -0.264 62.666 63.100 -0.283 0.000 0.788 93 P CB 0.477 31.937 31.700 -0.400 0.000 0.949 94 L N 2.602 123.737 121.223 -0.147 0.000 2.593 94 L HA 0.007 4.348 4.340 0.002 0.000 0.287 94 L C -1.802 175.001 176.870 -0.112 0.000 1.243 94 L CA -1.090 53.686 54.840 -0.106 0.000 0.890 94 L CB -0.880 41.115 42.059 -0.106 0.000 1.134 94 L HN 0.254 nan 8.230 nan 0.000 0.502 95 P HA 0.148 nan 4.420 nan 0.000 0.274 95 P C 0.768 177.980 177.300 -0.147 0.000 1.231 95 P CA 0.363 63.356 63.100 -0.178 0.000 0.790 95 P CB 1.132 32.705 31.700 -0.212 0.000 0.951 96 G N 0.592 109.211 108.800 -0.301 0.000 2.284 96 G HA2 -0.229 3.732 3.960 0.002 0.000 0.247 96 G HA3 -0.229 3.732 3.960 0.002 0.000 0.247 96 G C -0.084 174.800 174.900 -0.027 0.000 1.012 96 G CA -0.185 44.793 45.100 -0.202 0.000 0.618 96 G HN 0.450 nan 8.290 nan 0.000 0.521 97 L N 1.718 122.935 121.223 -0.010 0.000 2.379 97 L HA 0.498 4.839 4.340 0.002 0.000 0.269 97 L C -1.754 175.100 176.870 -0.026 0.000 1.084 97 L CA -2.193 52.653 54.840 0.010 0.000 0.802 97 L CB 1.003 43.072 42.059 0.016 0.000 1.175 97 L HN -0.095 nan 8.230 nan 0.000 0.448 98 P HA 0.039 nan 4.420 nan 0.000 0.268 98 P C -0.813 176.488 177.300 0.001 0.000 1.205 98 P CA -0.209 62.888 63.100 -0.005 0.000 0.771 98 P CB 0.544 32.256 31.700 0.020 0.000 0.858 99 V N 5.042 124.958 119.914 0.002 0.000 2.406 99 V HA 0.106 4.227 4.120 0.002 0.000 0.272 99 V C 1.734 177.915 176.094 0.144 0.000 1.043 99 V CA 0.121 62.455 62.300 0.056 0.000 0.915 99 V CB 0.577 32.447 31.823 0.078 0.000 0.988 99 V HN 0.521 nan 8.190 nan 0.000 0.466 100 I N 3.296 123.950 120.570 0.141 0.000 2.235 100 I HA 0.060 4.231 4.170 0.002 0.000 0.241 100 I C 1.122 177.370 176.117 0.218 0.000 1.085 100 I CA 0.911 62.305 61.300 0.157 0.000 1.378 100 I CB 0.114 38.173 38.000 0.099 0.000 1.076 100 I HN 0.624 nan 8.210 nan 0.000 0.415 101 R N 0.391 121.018 120.500 0.211 0.000 2.633 101 R HA 0.155 4.496 4.340 0.002 0.000 0.256 101 R C -0.611 175.815 176.300 0.208 0.000 1.131 101 R CA -0.373 55.837 56.100 0.183 0.000 0.994 101 R CB 0.585 30.929 30.300 0.073 0.000 1.261 101 R HN 0.071 nan 8.270 nan 0.000 0.446 102 D N 2.295 122.855 120.400 0.265 0.000 4.187 102 D HA -0.327 4.314 4.640 0.002 0.000 0.202 102 D C 0.688 177.158 176.300 0.284 0.000 0.687 102 D CA 2.592 56.765 54.000 0.288 0.000 1.000 102 D CB -0.575 40.340 40.800 0.191 0.000 0.446 102 D HN 0.560 nan 8.370 nan 0.000 0.398 103 L N 0.537 121.870 121.223 0.183 0.000 2.700 103 L HA 0.235 4.576 4.340 0.002 0.000 0.234 103 L C 0.027 176.935 176.870 0.062 0.000 1.156 103 L CA -0.189 54.710 54.840 0.097 0.000 0.946 103 L CB 0.597 42.718 42.059 0.105 0.000 1.216 103 L HN -0.045 nan 8.230 nan 0.000 0.493 104 V N 1.386 121.348 119.914 0.081 0.000 2.350 104 V HA 0.294 4.415 4.120 0.002 0.000 0.276 104 V C 0.269 176.388 176.094 0.041 0.000 1.028 104 V CA -0.769 61.565 62.300 0.057 0.000 0.860 104 V CB 1.550 33.410 31.823 0.061 0.000 0.990 104 V HN 0.056 nan 8.190 nan 0.000 0.453 105 V N 1.113 121.030 119.914 0.006 0.000 2.834 105 V HA 0.635 4.756 4.120 0.002 0.000 0.313 105 V C -0.161 175.936 176.094 0.005 0.000 1.060 105 V CA -0.783 61.513 62.300 -0.007 0.000 0.989 105 V CB 2.011 33.803 31.823 -0.052 0.000 1.041 105 V HN 0.720 nan 8.190 nan 0.000 0.459 106 D N 3.312 123.721 120.400 0.015 0.000 2.316 106 D HA 0.270 4.911 4.640 0.002 0.000 0.245 106 D C 0.632 176.927 176.300 -0.007 0.000 1.171 106 D CA -0.309 53.710 54.000 0.031 0.000 0.856 106 D CB 1.442 42.273 40.800 0.050 0.000 1.090 106 D HN 0.581 nan 8.370 nan 0.000 0.476 107 M N 2.809 122.378 119.600 -0.051 0.000 2.561 107 M HA 0.100 4.581 4.480 0.002 0.000 0.238 107 M C 1.837 177.982 176.300 -0.259 0.000 1.131 107 M CA -0.076 55.067 55.300 -0.261 0.000 1.046 107 M CB -0.164 32.108 32.600 -0.545 0.000 1.532 107 M HN 0.477 nan 8.290 nan 0.000 0.497 108 G N 1.207 110.018 108.800 0.018 0.000 2.599 108 G HA2 -0.300 3.661 3.960 0.002 0.000 0.219 108 G HA3 -0.300 3.661 3.960 0.002 0.000 0.219 108 G C 1.384 176.366 174.900 0.137 0.000 1.193 108 G CA 0.953 46.136 45.100 0.140 0.000 0.778 108 G HN 0.470 nan 8.290 nan 0.000 0.589 109 Q N -0.886 118.988 119.800 0.123 0.000 2.135 109 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 109 Q C 2.252 178.406 176.000 0.257 0.000 0.981 109 Q CA 1.333 57.231 55.803 0.160 0.000 0.856 109 Q CB -0.280 28.531 28.738 0.123 0.000 0.902 109 Q HN 0.546 nan 8.270 nan 0.000 0.425 110 F N -0.081 119.911 119.950 0.069 0.000 2.102 110 F HA -0.257 4.270 4.527 0.001 0.000 0.298 110 F C 1.539 177.358 175.800 0.033 0.000 1.105 110 F CA 1.345 59.351 58.000 0.011 0.000 1.239 110 F CB -0.174 38.690 39.000 -0.227 0.000 0.991 110 F HN 0.037 nan 8.300 nan 0.000 0.474 111 Y N 0.387 120.797 120.300 0.182 0.000 2.242 111 Y HA -0.042 4.508 4.550 0.001 0.000 0.291 111 Y C 2.621 178.576 175.900 0.092 0.000 1.137 111 Y CA 0.592 58.748 58.100 0.092 0.000 1.181 111 Y CB -1.725 36.825 38.460 0.149 0.000 0.989 111 Y HN 0.157 nan 8.280 nan 0.000 0.527 112 A N 0.105 123.060 122.820 0.227 0.000 1.908 112 A HA -0.217 4.104 4.320 0.002 0.000 0.218 112 A C 2.177 179.816 177.584 0.091 0.000 1.181 112 A CA 1.655 53.779 52.037 0.145 0.000 0.627 112 A CB -0.508 18.562 19.000 0.117 0.000 0.818 112 A HN 0.332 nan 8.150 nan 0.000 0.445 113 Q N -1.594 118.248 119.800 0.071 0.000 2.079 113 Q HA -0.175 4.166 4.340 0.002 0.000 0.200 113 Q C 1.926 177.918 176.000 -0.014 0.000 0.974 113 Q CA 1.726 57.541 55.803 0.020 0.000 0.840 113 Q CB -0.770 27.989 28.738 0.036 0.000 0.898 113 Q HN 0.836 nan 8.270 nan 0.000 0.430 114 Y N 2.196 122.382 120.300 -0.190 0.000 2.165 114 Y HA -0.227 4.324 4.550 0.002 0.000 0.286 114 Y C 1.875 177.723 175.900 -0.087 0.000 1.155 114 Y CA 1.899 59.898 58.100 -0.169 0.000 1.164 114 Y CB -0.024 38.325 38.460 -0.184 0.000 0.978 114 Y HN 0.196 nan 8.280 nan 0.000 0.513 115 E N -0.257 119.926 120.200 -0.030 0.000 2.150 115 E HA -0.192 4.159 4.350 0.002 0.000 0.193 115 E C 2.108 178.641 176.600 -0.112 0.000 0.985 115 E CA 1.010 57.355 56.400 -0.091 0.000 0.814 115 E CB -0.109 29.614 29.700 0.039 0.000 0.752 115 E HN 0.439 nan 8.360 nan 0.000 0.466 116 K N 0.689 121.048 120.400 -0.069 0.000 2.147 116 K HA -0.148 4.173 4.320 0.002 0.000 0.205 116 K C 1.752 178.283 176.600 -0.115 0.000 1.049 116 K CA 1.080 57.331 56.287 -0.061 0.000 0.936 116 K CB -0.097 32.390 32.500 -0.022 0.000 0.722 116 K HN 0.177 nan 8.250 nan 0.000 0.446 117 I N -0.729 119.737 120.570 -0.174 0.000 3.749 117 I HA 0.061 4.232 4.170 0.002 0.000 0.314 117 I C -0.805 175.099 176.117 -0.355 0.000 1.267 117 I CA 0.008 61.188 61.300 -0.201 0.000 1.169 117 I CB -0.662 37.255 38.000 -0.139 0.000 1.009 117 I HN -0.058 nan 8.210 nan 0.000 0.444 118 K N 1.106 121.219 120.400 -0.477 0.000 4.405 118 K HA -0.126 4.195 4.320 0.002 0.000 0.287 118 K C -2.136 173.623 176.600 -1.401 0.000 0.905 118 K CA 0.483 56.196 56.287 -0.957 0.000 0.867 118 K CB -1.114 30.941 32.500 -0.742 0.000 1.652 118 K HN 0.399 nan 8.250 nan 0.000 0.435 119 P HA 0.051 nan 4.420 nan 0.000 0.231 119 P C -1.282 175.376 177.300 -1.069 0.000 1.811 119 P CA 0.138 62.616 63.100 -1.036 0.000 1.051 119 P CB -0.370 30.762 31.700 -0.947 0.000 1.951 120 Y N -0.992 118.555 120.300 -1.254 0.000 2.609 120 Y HA 0.462 5.013 4.550 0.001 0.000 0.336 120 Y C -0.538 174.860 175.900 -0.836 0.000 1.129 120 Y CA -2.122 55.511 58.100 -0.779 0.000 1.040 120 Y CB 0.380 38.638 38.460 -0.337 0.000 1.310 120 Y HN -0.169 nan 8.280 nan 0.000 0.460 121 L N 2.829 124.022 121.223 -0.050 0.000 2.455 121 L HA 0.357 4.698 4.340 0.002 0.000 0.272 121 L C -0.963 175.931 176.870 0.040 0.000 1.174 121 L CA 0.309 55.194 54.840 0.075 0.000 0.869 121 L CB 0.119 42.286 42.059 0.180 0.000 1.130 121 L HN 0.646 nan 8.230 nan 0.000 0.474 122 L N 6.301 127.529 121.223 0.008 0.000 2.316 122 L HA 0.501 4.842 4.340 0.002 0.000 0.280 122 L C -0.448 176.428 176.870 0.010 0.000 1.006 122 L CA -0.370 54.481 54.840 0.018 0.000 0.836 122 L CB 1.197 43.252 42.059 -0.007 0.000 1.221 122 L HN 0.650 nan 8.230 nan 0.000 0.418 123 N N 2.167 120.878 118.700 0.019 0.000 2.371 123 N HA 0.115 4.856 4.740 0.002 0.000 0.291 123 N C 0.038 175.563 175.510 0.026 0.000 1.053 123 N CA -0.456 52.601 53.050 0.012 0.000 0.870 123 N CB 1.785 40.283 38.487 0.018 0.000 1.503 123 N HN 0.621 nan 8.380 nan 0.000 0.485 124 N N 2.843 121.555 118.700 0.019 0.000 2.515 124 N HA 0.075 4.816 4.740 0.002 0.000 0.185 124 N C 1.178 176.704 175.510 0.027 0.000 1.109 124 N CA 1.041 54.103 53.050 0.019 0.000 0.903 124 N CB -0.140 38.354 38.487 0.013 0.000 0.969 124 N HN 0.821 nan 8.380 nan 0.000 0.450 125 G N -1.088 107.739 108.800 0.045 0.000 2.179 125 G HA2 -0.328 3.633 3.960 0.002 0.000 0.260 125 G HA3 -0.328 3.633 3.960 0.002 0.000 0.260 125 G C -0.238 174.687 174.900 0.042 0.000 0.977 125 G CA 0.239 45.369 45.100 0.050 0.000 0.641 125 G HN 0.514 nan 8.290 nan 0.000 0.533 126 Q N 0.127 119.948 119.800 0.036 0.000 2.354 126 Q HA 0.396 4.737 4.340 0.002 0.000 0.244 126 Q C 0.588 176.610 176.000 0.037 0.000 0.969 126 Q CA -0.240 55.580 55.803 0.028 0.000 0.885 126 Q CB 0.310 29.060 28.738 0.020 0.000 1.241 126 Q HN 0.357 nan 8.270 nan 0.000 0.461 127 N N 0.773 119.490 118.700 0.028 0.000 2.705 127 N HA -0.119 4.622 4.740 0.002 0.000 0.255 127 N C -2.484 173.052 175.510 0.044 0.000 1.008 127 N CA 0.382 53.450 53.050 0.030 0.000 0.742 127 N CB -1.345 37.160 38.487 0.030 0.000 0.906 127 N HN 0.470 nan 8.380 nan 0.000 0.541 128 P HA 0.214 nan 4.420 nan 0.000 0.269 128 P C -1.940 175.353 177.300 -0.012 0.000 1.209 128 P CA -0.632 62.478 63.100 0.017 0.000 0.776 128 P CB 0.195 31.891 31.700 -0.006 0.000 0.876 129 P HA 0.147 nan 4.420 nan 0.000 0.274 129 P C 0.550 177.807 177.300 -0.073 0.000 1.246 129 P CA -0.378 62.682 63.100 -0.067 0.000 0.795 129 P CB 0.673 32.291 31.700 -0.136 0.000 1.006 130 A N 2.234 125.025 122.820 -0.049 0.000 1.902 130 A HA -0.128 4.193 4.320 0.002 0.000 0.217 130 A C 1.801 179.351 177.584 -0.057 0.000 1.181 130 A CA 1.343 53.354 52.037 -0.043 0.000 0.623 130 A CB -0.407 18.575 19.000 -0.029 0.000 0.818 130 A HN 0.615 nan 8.150 nan 0.000 0.443 131 R N -1.270 119.190 120.500 -0.068 0.000 2.732 131 R HA 0.229 4.570 4.340 0.002 0.000 0.099 131 R C -0.304 175.932 176.300 -0.108 0.000 0.977 131 R CA -0.207 55.850 56.100 -0.071 0.000 0.796 131 R CB -0.110 30.163 30.300 -0.045 0.000 0.680 131 R HN 0.456 nan 8.270 nan 0.000 0.360 132 E N 3.059 123.211 120.200 -0.080 0.000 2.392 132 E HA 0.019 4.370 4.350 0.002 0.000 0.259 132 E C -0.687 175.858 176.600 -0.090 0.000 1.108 132 E CA 0.030 56.378 56.400 -0.086 0.000 0.916 132 E CB 0.339 30.023 29.700 -0.026 0.000 0.989 132 E HN 0.317 nan 8.360 nan 0.000 0.432 133 H N 1.351 120.414 119.070 -0.013 0.000 3.001 133 H HA 0.067 4.624 4.556 0.001 0.000 0.334 133 H C 0.058 175.375 175.328 -0.019 0.000 1.034 133 H CA 0.264 56.304 56.048 -0.014 0.000 1.420 133 H CB 0.307 30.061 29.762 -0.013 0.000 1.405 133 H HN 0.297 nan 8.280 nan 0.000 0.593 134 L N 3.358 124.644 121.223 0.105 0.000 2.281 134 L HA 0.211 4.551 4.340 0.002 0.000 0.285 134 L C 0.608 177.497 176.870 0.032 0.000 1.074 134 L CA 0.104 54.972 54.840 0.046 0.000 0.817 134 L CB 0.525 42.599 42.059 0.025 0.000 1.168 134 L HN 0.469 nan 8.230 nan 0.000 0.434 135 Q N 4.080 123.886 119.800 0.010 0.000 2.294 135 Q HA 0.356 4.697 4.340 0.002 0.000 0.264 135 Q C -0.872 175.115 176.000 -0.021 0.000 0.992 135 Q CA -0.886 54.908 55.803 -0.014 0.000 0.747 135 Q CB 1.439 30.159 28.738 -0.029 0.000 1.262 135 Q HN 0.478 nan 8.270 nan 0.000 0.452 136 M N 3.975 123.563 119.600 -0.021 0.000 2.250 136 M HA 0.113 4.594 4.480 0.002 0.000 0.325 136 M C -1.703 174.580 176.300 -0.028 0.000 1.084 136 M CA -1.943 53.345 55.300 -0.021 0.000 1.161 136 M CB -0.452 32.138 32.600 -0.018 0.000 1.481 136 M HN 0.451 nan 8.290 nan 0.000 0.449 137 P HA -0.216 nan 4.420 nan 0.000 0.216 137 P C 1.263 178.548 177.300 -0.027 0.000 1.154 137 P CA 1.565 64.650 63.100 -0.025 0.000 0.865 137 P CB 0.026 31.716 31.700 -0.017 0.000 0.789 138 E N -0.203 119.984 120.200 -0.023 0.000 2.118 138 E HA -0.258 4.093 4.350 0.002 0.000 0.195 138 E C 1.940 178.519 176.600 -0.035 0.000 0.992 138 E CA 1.288 57.674 56.400 -0.024 0.000 0.804 138 E CB -0.339 29.349 29.700 -0.019 0.000 0.741 138 E HN 0.310 nan 8.360 nan 0.000 0.458 139 Q N -0.458 119.317 119.800 -0.042 0.000 2.137 139 Q HA -0.113 4.228 4.340 0.002 0.000 0.198 139 Q C 2.218 178.174 176.000 -0.073 0.000 0.960 139 Q CA 1.159 56.927 55.803 -0.058 0.000 0.847 139 Q CB -0.054 28.650 28.738 -0.057 0.000 0.915 139 Q HN 0.033 nan 8.270 nan 0.000 0.448 140 R N 1.645 122.105 120.500 -0.066 0.000 2.115 140 R HA -0.101 4.240 4.340 0.002 0.000 0.226 140 R C 1.419 177.677 176.300 -0.070 0.000 1.100 140 R CA 1.411 57.460 56.100 -0.084 0.000 0.980 140 R CB -0.064 30.188 30.300 -0.080 0.000 0.875 140 R HN 0.253 nan 8.270 nan 0.000 0.445 141 E N 0.270 120.443 120.200 -0.044 0.000 2.204 141 E HA -0.156 4.195 4.350 0.002 0.000 0.195 141 E C 1.427 178.015 176.600 -0.021 0.000 0.990 141 E CA 1.106 57.494 56.400 -0.019 0.000 0.821 141 E CB 0.081 29.774 29.700 -0.011 0.000 0.750 141 E HN 0.274 nan 8.360 nan 0.000 0.477 142 K N 0.346 120.714 120.400 -0.053 0.000 2.280 142 K HA -0.117 4.204 4.320 0.002 0.000 0.202 142 K C 1.899 178.447 176.600 -0.087 0.000 1.047 142 K CA 0.776 57.017 56.287 -0.077 0.000 0.942 142 K CB -0.034 32.391 32.500 -0.125 0.000 0.739 142 K HN 0.285 nan 8.250 nan 0.000 0.457 143 L N 0.908 122.087 121.223 -0.073 0.000 2.418 143 L HA 0.018 4.359 4.340 0.002 0.000 0.218 143 L C 0.194 177.147 176.870 0.137 0.000 1.125 143 L CA 0.095 54.911 54.840 -0.040 0.000 0.835 143 L CB -0.230 41.760 42.059 -0.116 0.000 0.953 143 L HN -0.019 nan 8.230 nan 0.000 0.454 144 D N 0.996 121.471 120.400 0.126 0.000 2.417 144 D HA 0.259 4.899 4.640 0.002 0.000 0.250 144 D C 1.198 177.547 176.300 0.083 0.000 1.166 144 D CA 1.280 55.380 54.000 0.167 0.000 0.881 144 D CB 1.370 42.237 40.800 0.112 0.000 1.164 144 D HN 0.267 nan 8.370 nan 0.000 0.467 145 G N 1.717 110.534 108.800 0.029 0.000 2.217 145 G HA2 -0.273 3.688 3.960 0.002 0.000 0.246 145 G HA3 -0.273 3.688 3.960 0.002 0.000 0.246 145 G C 0.879 175.781 174.900 0.003 0.000 0.990 145 G CA 0.428 45.530 45.100 0.002 0.000 0.627 145 G HN 0.490 nan 8.290 nan 0.000 0.522 146 L N -1.224 120.013 121.223 0.024 0.000 2.588 146 L HA 0.251 4.592 4.340 0.002 0.000 0.194 146 L C 2.379 179.251 176.870 0.003 0.000 1.070 146 L CA 0.689 55.545 54.840 0.026 0.000 0.852 146 L CB -0.834 41.242 42.059 0.028 0.000 1.199 146 L HN 0.297 nan 8.230 nan 0.000 0.486 147 Y N 1.142 121.397 120.300 -0.074 0.000 2.403 147 Y HA -0.065 4.485 4.550 0.001 0.000 0.291 147 Y C 1.746 177.631 175.900 -0.025 0.000 1.143 147 Y CA 0.836 58.894 58.100 -0.070 0.000 1.257 147 Y CB -0.737 37.669 38.460 -0.090 0.000 0.984 147 Y HN 0.106 nan 8.280 nan 0.000 0.550 148 E N 0.510 120.319 120.200 -0.652 0.000 2.516 148 E HA -0.026 4.325 4.350 0.002 0.000 0.199 148 E C 0.742 177.210 176.600 -0.221 0.000 1.069 148 E CA 0.393 56.464 56.400 -0.548 0.000 0.876 148 E CB -0.451 28.950 29.700 -0.499 0.000 0.843 148 E HN 0.466 nan 8.360 nan 0.000 0.530 149 C N 1.202 120.428 119.300 -0.123 0.000 2.611 149 C HA 0.024 4.485 4.460 0.002 0.000 0.416 149 C C 1.594 176.561 174.990 -0.038 0.000 1.366 149 C CA -0.281 58.705 59.018 -0.053 0.000 1.761 149 C CB -0.688 27.048 27.740 -0.007 0.000 2.619 149 C HN 0.611 nan 8.230 nan 0.000 0.606 150 I N 3.961 124.513 120.570 -0.029 0.000 3.941 150 I HA 0.290 4.461 4.170 0.002 0.000 0.335 150 I C 0.673 176.796 176.117 0.009 0.000 1.402 150 I CA -0.152 61.139 61.300 -0.016 0.000 1.112 150 I CB -0.385 37.600 38.000 -0.024 0.000 1.043 150 I HN 0.757 nan 8.210 nan 0.000 0.395 151 L N 1.054 122.298 121.223 0.035 0.000 3.737 151 L HA -0.286 4.055 4.340 0.002 0.000 0.418 151 L C 1.794 178.705 176.870 0.070 0.000 1.216 151 L CA 0.367 55.300 54.840 0.154 0.000 0.915 151 L CB -2.349 39.788 42.059 0.128 0.000 1.834 151 L HN 0.825 nan 8.230 nan 0.000 0.943 152 C N -2.028 117.237 119.300 -0.058 0.000 2.456 152 C HA 0.509 4.969 4.460 0.002 0.000 0.279 152 C C 2.220 176.978 174.990 -0.387 0.000 1.427 152 C CA 0.283 59.204 59.018 -0.163 0.000 1.778 152 C CB -0.225 27.448 27.740 -0.112 0.000 1.842 152 C HN 1.453 nan 8.230 nan 0.000 0.531 153 A N -1.083 121.366 122.820 -0.619 0.000 3.132 153 A HA -0.315 4.005 4.320 0.002 0.000 0.266 153 A C 1.537 178.840 177.584 -0.467 0.000 1.216 153 A CA 1.207 52.629 52.037 -1.025 0.000 0.985 153 A CB -2.648 15.261 19.000 -1.818 0.000 1.102 153 A HN 0.858 nan 8.150 nan 0.000 0.833 154 C N -0.811 118.326 119.300 -0.271 0.000 2.391 154 C HA -0.291 4.170 4.460 0.002 0.000 0.276 154 C C 3.002 177.914 174.990 -0.131 0.000 1.217 154 C CA 1.788 60.710 59.018 -0.161 0.000 1.766 154 C CB -1.927 25.747 27.740 -0.109 0.000 2.046 154 C HN 1.241 nan 8.230 nan 0.000 0.475 155 C N -0.417 118.804 119.300 -0.132 0.000 2.489 155 C HA -0.027 4.434 4.460 0.002 0.000 0.279 155 C C 2.832 177.730 174.990 -0.154 0.000 1.266 155 C CA 1.347 60.300 59.018 -0.108 0.000 1.707 155 C CB -1.508 26.187 27.740 -0.075 0.000 2.059 155 C HN 0.533 nan 8.230 nan 0.000 0.481 156 S N 1.668 117.234 115.700 -0.223 0.000 2.382 156 S HA -0.122 4.349 4.470 0.002 0.000 0.228 156 S C 1.939 176.378 174.600 -0.269 0.000 1.027 156 S CA 2.040 59.980 58.200 -0.434 0.000 0.991 156 S CB -0.790 61.952 63.200 -0.762 0.000 0.823 156 S HN 0.925 nan 8.310 nan 0.000 0.469 157 T N -0.126 114.365 114.554 -0.105 0.000 3.160 157 T HA 0.097 4.448 4.350 0.002 0.000 0.257 157 T C 1.389 176.290 174.700 0.335 0.000 1.147 157 T CA 0.811 63.037 62.100 0.210 0.000 1.064 157 T CB -0.155 68.761 68.868 0.081 0.000 0.949 157 T HN 0.385 nan 8.240 nan 0.000 0.526 158 S N -0.753 114.972 115.700 0.042 0.000 2.559 158 S HA 0.222 4.693 4.470 0.002 0.000 0.226 158 S C 0.677 175.012 174.600 -0.442 0.000 1.000 158 S CA -0.576 57.620 58.200 -0.006 0.000 0.948 158 S CB -0.553 62.639 63.200 -0.013 0.000 0.870 158 S HN 0.566 nan 8.310 nan 0.000 0.497 159 C N 3.694 122.661 119.300 -0.555 0.000 2.303 159 C HA 0.624 5.085 4.460 0.002 0.000 0.341 159 C C -1.321 172.962 174.990 -1.180 0.000 1.244 159 C CA -1.864 56.797 59.018 -0.594 0.000 1.765 159 C CB 0.716 28.356 27.740 -0.168 0.000 2.379 159 C HN 0.320 nan 8.230 nan 0.000 0.530 160 P HA -0.090 nan 4.420 nan 0.000 0.216 160 P C 1.779 178.520 177.300 -0.933 0.000 1.150 160 P CA 1.483 63.815 63.100 -1.280 0.000 0.837 160 P CB 0.126 31.517 31.700 -0.515 0.000 0.786 161 S N -1.422 114.036 115.700 -0.403 0.000 2.382 161 S HA -0.155 4.316 4.470 0.002 0.000 0.228 161 S C 1.606 176.255 174.600 0.082 0.000 1.027 161 S CA 0.950 59.049 58.200 -0.168 0.000 0.991 161 S CB -1.096 61.849 63.200 -0.425 0.000 0.823 161 S HN 0.108 nan 8.310 nan 0.000 0.469 162 F N 1.285 121.261 119.950 0.044 0.000 2.186 162 F HA -0.080 4.448 4.527 0.002 0.000 0.299 162 F C 1.750 177.595 175.800 0.076 0.000 1.090 162 F CA 1.087 59.192 58.000 0.175 0.000 1.307 162 F CB -0.260 38.800 39.000 0.101 0.000 1.019 162 F HN 0.241 nan 8.300 nan 0.000 0.489 163 W N -0.013 121.144 121.300 -0.239 0.000 2.318 163 W HA -0.221 4.440 4.660 0.001 0.000 0.313 163 W C 2.274 178.644 176.519 -0.249 0.000 1.221 163 W CA 1.070 58.141 57.345 -0.457 0.000 1.266 163 W CB -1.908 26.982 29.460 -0.950 0.000 1.150 163 W HN 0.217 nan 8.180 nan 0.000 0.496 164 W N -0.615 120.843 121.300 0.262 0.000 2.518 164 W HA -0.044 4.617 4.660 0.002 0.000 0.273 164 W C 0.774 177.347 176.519 0.090 0.000 1.247 164 W CA 0.352 57.790 57.345 0.155 0.000 1.288 164 W CB -0.519 29.027 29.460 0.144 0.000 1.107 164 W HN -0.254 nan 8.180 nan 0.000 0.586 165 N N -0.119 118.724 118.700 0.238 0.000 2.664 165 N HA 0.085 4.826 4.740 0.002 0.000 0.287 165 N C -2.217 173.284 175.510 -0.015 0.000 1.869 165 N CA -0.725 52.407 53.050 0.137 0.000 0.832 165 N CB 0.676 39.312 38.487 0.250 0.000 1.293 165 N HN -0.080 nan 8.380 nan 0.000 0.498 166 P HA -0.120 nan 4.420 nan 0.000 0.222 166 P C 0.722 177.874 177.300 -0.247 0.000 1.147 166 P CA 1.307 63.990 63.100 -0.696 0.000 0.790 166 P CB 0.333 31.592 31.700 -0.734 0.000 0.780 167 D N -0.377 119.958 120.400 -0.108 0.000 2.333 167 D HA -0.063 4.578 4.640 0.002 0.000 0.208 167 D C 1.458 177.749 176.300 -0.015 0.000 0.984 167 D CA 0.807 54.782 54.000 -0.042 0.000 0.873 167 D CB -0.169 40.603 40.800 -0.046 0.000 0.935 167 D HN 0.232 nan 8.370 nan 0.000 0.521 168 K N -0.860 119.543 120.400 0.005 0.000 2.325 168 K HA 0.104 4.425 4.320 0.002 0.000 0.203 168 K C 0.402 177.165 176.600 0.272 0.000 1.128 168 K CA -0.514 55.797 56.287 0.039 0.000 0.931 168 K CB 0.254 32.599 32.500 -0.258 0.000 1.125 168 K HN -0.003 nan 8.250 nan 0.000 0.487 169 F N 3.173 123.234 119.950 0.187 0.000 2.495 169 F HA 0.032 4.560 4.527 0.002 0.000 0.365 169 F C 1.248 177.187 175.800 0.231 0.000 1.090 169 F CA -0.915 57.228 58.000 0.237 0.000 1.235 169 F CB 0.433 39.586 39.000 0.254 0.000 1.119 169 F HN -0.077 nan 8.300 nan 0.000 0.562 170 I N 4.199 124.604 120.570 -0.275 0.000 2.394 170 I HA 0.022 4.193 4.170 0.002 0.000 0.251 170 I C 1.427 177.201 176.117 -0.571 0.000 1.136 170 I CA 1.489 62.599 61.300 -0.316 0.000 1.425 170 I CB -1.923 35.946 38.000 -0.217 0.000 1.079 170 I HN 0.776 nan 8.210 nan 0.000 0.425 171 G N 1.254 109.128 108.800 -1.543 0.000 2.712 171 G HA2 -0.140 3.821 3.960 0.002 0.000 0.686 171 G HA3 -0.140 3.821 3.960 0.002 0.000 0.686 171 G C -1.769 172.797 174.900 -0.557 0.000 1.321 171 G CA -0.247 44.231 45.100 -1.036 0.000 0.813 171 G HN 0.036 nan 8.290 nan 0.000 0.599 172 P HA -0.159 nan 4.420 nan 0.000 0.214 172 P C 2.130 179.362 177.300 -0.114 0.000 1.163 172 P CA 3.015 66.038 63.100 -0.129 0.000 0.889 172 P CB -0.166 31.490 31.700 -0.073 0.000 0.790 173 A N 0.238 122.997 122.820 -0.102 0.000 1.877 173 A HA -0.079 4.242 4.320 0.002 0.000 0.216 173 A C 2.669 180.209 177.584 -0.073 0.000 1.186 173 A CA 2.257 54.274 52.037 -0.034 0.000 0.620 173 A CB -1.946 17.125 19.000 0.117 0.000 0.822 173 A HN 0.314 nan 8.150 nan 0.000 0.443 174 G N -0.423 108.271 108.800 -0.176 0.000 2.422 174 G HA2 -0.115 3.846 3.960 0.002 0.000 0.218 174 G HA3 -0.115 3.846 3.960 0.002 0.000 0.218 174 G C 1.539 176.411 174.900 -0.048 0.000 1.146 174 G CA 1.003 46.047 45.100 -0.093 0.000 0.769 174 G HN 0.432 nan 8.290 nan 0.000 0.547 175 L N -0.365 120.802 121.223 -0.094 0.000 2.156 175 L HA 0.100 4.441 4.340 0.002 0.000 0.208 175 L C 2.646 179.538 176.870 0.037 0.000 1.095 175 L CA 0.253 55.066 54.840 -0.044 0.000 0.770 175 L CB -0.318 41.693 42.059 -0.080 0.000 0.914 175 L HN 0.221 nan 8.230 nan 0.000 0.439 176 L N 0.175 121.419 121.223 0.035 0.000 2.042 176 L HA -0.206 4.135 4.340 0.002 0.000 0.210 176 L C 2.659 179.603 176.870 0.122 0.000 1.076 176 L CA 1.878 56.771 54.840 0.089 0.000 0.749 176 L CB -0.389 41.702 42.059 0.053 0.000 0.893 176 L HN 0.170 nan 8.230 nan 0.000 0.432 177 A N -0.561 122.332 122.820 0.122 0.000 1.930 177 A HA -0.091 4.230 4.320 0.002 0.000 0.217 177 A C 2.437 180.127 177.584 0.177 0.000 1.175 177 A CA 1.587 53.729 52.037 0.175 0.000 0.627 177 A CB -1.089 18.104 19.000 0.322 0.000 0.815 177 A HN 0.576 nan 8.150 nan 0.000 0.443 178 A N -1.579 121.319 122.820 0.131 0.000 1.933 178 A HA -0.108 4.213 4.320 0.002 0.000 0.218 178 A C 2.143 179.826 177.584 0.166 0.000 1.175 178 A CA 1.682 53.792 52.037 0.122 0.000 0.628 178 A CB -0.752 18.280 19.000 0.053 0.000 0.814 178 A HN 0.671 nan 8.150 nan 0.000 0.444 179 Y N 1.325 121.637 120.300 0.020 0.000 2.200 179 Y HA -0.215 4.336 4.550 0.001 0.000 0.290 179 Y C 2.457 178.337 175.900 -0.034 0.000 1.137 179 Y CA 2.016 60.117 58.100 0.002 0.000 1.163 179 Y CB -0.434 38.032 38.460 0.009 0.000 0.988 179 Y HN 0.440 nan 8.280 nan 0.000 0.518 180 R N -0.413 119.997 120.500 -0.151 0.000 2.139 180 R HA -0.205 4.136 4.340 0.002 0.000 0.243 180 R C 1.414 177.407 176.300 -0.510 0.000 1.145 180 R CA 2.315 58.199 56.100 -0.360 0.000 0.976 180 R CB -1.541 28.574 30.300 -0.308 0.000 0.866 180 R HN 0.320 nan 8.270 nan 0.000 0.449 181 F N 0.039 119.902 119.950 -0.145 0.000 2.317 181 F HA 0.247 4.775 4.527 0.002 0.000 0.293 181 F C 1.949 177.654 175.800 -0.158 0.000 1.085 181 F CA 0.404 58.318 58.000 -0.143 0.000 1.390 181 F CB -0.252 38.664 39.000 -0.140 0.000 1.077 181 F HN -0.102 nan 8.300 nan 0.000 0.517 182 L N 0.216 121.438 121.223 -0.001 0.000 2.043 182 L HA -0.215 4.126 4.340 0.002 0.000 0.212 182 L C 1.767 178.541 176.870 -0.159 0.000 1.075 182 L CA 1.249 56.065 54.840 -0.039 0.000 0.752 182 L CB -0.627 41.477 42.059 0.075 0.000 0.891 182 L HN 0.209 nan 8.230 nan 0.000 0.432 183 I N -4.268 116.071 120.570 -0.385 0.000 3.904 183 I HA 0.190 4.361 4.170 0.002 0.000 0.333 183 I C 0.398 176.361 176.117 -0.258 0.000 1.361 183 I CA -0.565 60.522 61.300 -0.355 0.000 1.116 183 I CB -0.678 37.006 38.000 -0.526 0.000 1.028 183 I HN -0.083 nan 8.210 nan 0.000 0.398 184 D N 1.818 122.088 120.400 -0.216 0.000 2.339 184 D HA 0.037 4.678 4.640 0.002 0.000 0.256 184 D C 1.480 177.707 176.300 -0.122 0.000 1.214 184 D CA 0.629 54.526 54.000 -0.171 0.000 0.877 184 D CB 1.340 42.045 40.800 -0.158 0.000 1.111 184 D HN 0.352 nan 8.370 nan 0.000 0.478 185 S N 4.004 119.633 115.700 -0.119 0.000 2.465 185 S HA -0.186 4.285 4.470 0.002 0.000 0.241 185 S C 1.513 176.042 174.600 -0.119 0.000 1.000 185 S CA 0.750 58.891 58.200 -0.099 0.000 0.964 185 S CB -0.019 63.132 63.200 -0.083 0.000 0.763 185 S HN 0.527 nan 8.310 nan 0.000 0.512 186 R N 0.960 121.367 120.500 -0.156 0.000 2.276 186 R HA 0.238 4.579 4.340 0.002 0.000 0.196 186 R C 0.279 176.463 176.300 -0.195 0.000 0.961 186 R CA 0.440 56.375 56.100 -0.275 0.000 1.024 186 R CB -0.005 30.083 30.300 -0.353 0.000 0.940 186 R HN 0.480 nan 8.270 nan 0.000 0.480 187 D N 0.719 121.067 120.400 -0.087 0.000 2.249 187 D HA -0.001 4.640 4.640 0.002 0.000 0.246 187 D C 0.503 176.781 176.300 -0.037 0.000 1.114 187 D CA 0.181 54.165 54.000 -0.027 0.000 0.854 187 D CB 1.566 42.397 40.800 0.052 0.000 1.132 187 D HN 0.093 nan 8.370 nan 0.000 0.461 188 T N 0.485 115.021 114.554 -0.030 0.000 3.086 188 T HA 0.102 4.453 4.350 0.002 0.000 0.250 188 T C 0.548 175.242 174.700 -0.011 0.000 1.074 188 T CA -0.154 61.933 62.100 -0.022 0.000 0.988 188 T CB 0.318 69.177 68.868 -0.016 0.000 0.988 188 T HN 0.238 nan 8.240 nan 0.000 0.530 189 E N 1.453 121.647 120.200 -0.010 0.000 2.499 189 E HA 0.216 4.567 4.350 0.002 0.000 0.207 189 E C 1.060 177.657 176.600 -0.006 0.000 1.034 189 E CA -0.101 56.294 56.400 -0.009 0.000 1.098 189 E CB 0.065 29.756 29.700 -0.015 0.000 1.148 189 E HN 0.440 nan 8.360 nan 0.000 0.447 190 T N 1.165 115.719 114.554 -0.001 0.000 2.635 190 T HA -0.171 4.180 4.350 0.002 0.000 0.267 190 T C 1.171 175.879 174.700 0.014 0.000 1.040 190 T CA 1.594 63.699 62.100 0.008 0.000 1.156 190 T CB -0.017 68.856 68.868 0.008 0.000 0.863 190 T HN 0.176 nan 8.240 nan 0.000 0.430 191 D N 0.877 121.285 120.400 0.013 0.000 2.123 191 D HA -0.089 4.552 4.640 0.002 0.000 0.196 191 D C 2.402 178.712 176.300 0.016 0.000 0.992 191 D CA 1.529 55.540 54.000 0.018 0.000 0.833 191 D CB -0.585 40.224 40.800 0.015 0.000 0.954 191 D HN 0.446 nan 8.370 nan 0.000 0.455 192 S N 0.167 115.872 115.700 0.009 0.000 2.406 192 S HA -0.085 4.386 4.470 0.002 0.000 0.228 192 S C 1.884 176.485 174.600 0.001 0.000 1.020 192 S CA 0.487 58.691 58.200 0.006 0.000 0.965 192 S CB 0.101 63.302 63.200 0.002 0.000 0.798 192 S HN 0.126 nan 8.310 nan 0.000 0.488 193 R N 0.394 120.891 120.500 -0.005 0.000 2.081 193 R HA 0.087 4.428 4.340 0.002 0.000 0.235 193 R C 2.346 178.652 176.300 0.010 0.000 1.131 193 R CA 1.641 57.733 56.100 -0.012 0.000 0.960 193 R CB -0.589 29.701 30.300 -0.016 0.000 0.856 193 R HN 0.414 nan 8.270 nan 0.000 0.436 194 L N 0.621 121.859 121.223 0.025 0.000 2.141 194 L HA -0.157 4.184 4.340 0.002 0.000 0.209 194 L C 1.483 178.380 176.870 0.045 0.000 1.094 194 L CA 0.953 55.816 54.840 0.039 0.000 0.763 194 L CB -0.329 41.758 42.059 0.046 0.000 0.908 194 L HN 0.107 nan 8.230 nan 0.000 0.437 195 D N 0.071 120.493 120.400 0.036 0.000 2.264 195 D HA -0.099 4.542 4.640 0.002 0.000 0.208 195 D C 2.020 178.345 176.300 0.043 0.000 0.966 195 D CA 1.164 55.188 54.000 0.040 0.000 0.864 195 D CB -0.080 40.739 40.800 0.031 0.000 0.933 195 D HN 0.319 nan 8.370 nan 0.000 0.499 196 G N -0.496 108.324 108.800 0.033 0.000 2.985 196 G HA2 0.050 4.011 3.960 0.002 0.000 0.209 196 G HA3 0.050 4.011 3.960 0.002 0.000 0.209 196 G C 1.070 176.001 174.900 0.051 0.000 1.165 196 G CA -0.074 45.046 45.100 0.034 0.000 0.776 196 G HN 0.251 nan 8.290 nan 0.000 0.541 197 L N 0.268 121.527 121.223 0.061 0.000 3.014 197 L HA 0.260 4.601 4.340 0.002 0.000 0.263 197 L C 1.678 178.625 176.870 0.128 0.000 1.207 197 L CA -0.076 54.808 54.840 0.073 0.000 1.017 197 L CB 0.953 43.032 42.059 0.034 0.000 1.360 197 L HN 0.015 nan 8.230 nan 0.000 0.560 198 S N -0.825 114.960 115.700 0.142 0.000 2.548 198 S HA -0.000 4.471 4.470 0.002 0.000 0.215 198 S C 0.680 175.399 174.600 0.199 0.000 0.976 198 S CA -0.266 58.046 58.200 0.187 0.000 0.908 198 S CB -0.184 63.090 63.200 0.124 0.000 0.781 198 S HN 0.536 nan 8.310 nan 0.000 0.519 199 D N 1.509 122.021 120.400 0.187 0.000 2.352 199 D HA 0.121 4.762 4.640 0.002 0.000 0.238 199 D C 1.195 177.621 176.300 0.210 0.000 1.286 199 D CA 0.197 54.308 54.000 0.185 0.000 0.923 199 D CB 0.845 41.772 40.800 0.211 0.000 1.146 199 D HN 0.065 nan 8.370 nan 0.000 0.471 200 A N 0.009 122.901 122.820 0.121 0.000 2.121 200 A HA -0.058 4.263 4.320 0.002 0.000 0.218 200 A C 1.692 179.206 177.584 -0.117 0.000 1.154 200 A CA 0.801 52.803 52.037 -0.059 0.000 0.679 200 A CB -0.599 18.254 19.000 -0.246 0.000 0.795 200 A HN 0.525 nan 8.150 nan 0.000 0.458 201 F N -0.974 119.092 119.950 0.193 0.000 2.419 201 F HA 0.047 4.575 4.527 0.001 0.000 0.283 201 F C 2.649 178.624 175.800 0.292 0.000 1.044 201 F CA 0.990 59.116 58.000 0.210 0.000 1.376 201 F CB -0.464 38.642 39.000 0.176 0.000 1.131 201 F HN 0.063 nan 8.300 nan 0.000 0.585 202 S N 0.247 116.192 115.700 0.408 0.000 2.368 202 S HA -0.172 4.299 4.470 0.002 0.000 0.226 202 S C 1.963 176.744 174.600 0.302 0.000 1.044 202 S CA 1.944 60.320 58.200 0.294 0.000 1.062 202 S CB -0.519 62.780 63.200 0.166 0.000 0.931 202 S HN 0.146 nan 8.310 nan 0.000 0.440 203 V N -1.032 118.991 119.914 0.183 0.000 3.013 203 V HA 0.236 4.357 4.120 0.002 0.000 0.238 203 V C 1.301 177.358 176.094 -0.062 0.000 1.161 203 V CA 0.511 62.812 62.300 0.001 0.000 1.170 203 V CB -0.444 31.163 31.823 -0.360 0.000 0.917 203 V HN 0.358 nan 8.190 nan 0.000 0.478 204 F N 0.586 120.553 119.950 0.029 0.000 2.802 204 F HA 0.126 4.654 4.527 0.002 0.000 0.300 204 F C 2.273 177.895 175.800 -0.297 0.000 1.168 204 F CA 0.368 58.287 58.000 -0.136 0.000 1.433 204 F CB -0.175 38.749 39.000 -0.127 0.000 1.115 204 F HN -0.029 nan 8.300 nan 0.000 0.582 205 R N -0.370 120.030 120.500 -0.166 0.000 2.237 205 R HA -0.096 4.245 4.340 0.002 0.000 0.219 205 R C 0.721 176.626 176.300 -0.658 0.000 1.080 205 R CA 0.267 56.101 56.100 -0.442 0.000 0.995 205 R CB -1.246 28.666 30.300 -0.646 0.000 0.875 205 R HN 0.246 nan 8.270 nan 0.000 0.462 206 C N 2.756 121.715 119.300 -0.569 0.000 2.657 206 C HA 0.064 4.525 4.460 0.002 0.000 0.404 206 C C 1.160 175.910 174.990 -0.400 0.000 1.369 206 C CA -0.391 58.429 59.018 -0.330 0.000 1.665 206 C CB -0.811 26.909 27.740 -0.034 0.000 2.453 206 C HN 0.409 nan 8.230 nan 0.000 0.599 207 H N 3.431 122.435 119.070 -0.111 0.000 2.486 207 H HA 0.139 4.696 4.556 0.002 0.000 0.284 207 H C 1.249 176.549 175.328 -0.047 0.000 1.103 207 H CA 0.443 56.454 56.048 -0.061 0.000 1.089 207 H CB 0.250 29.979 29.762 -0.056 0.000 1.603 207 H HN 0.917 nan 8.280 nan 0.000 0.557 208 S N 0.551 116.250 115.700 -0.001 0.000 3.635 208 S HA -0.174 4.297 4.470 0.002 0.000 0.328 208 S C 1.651 176.252 174.600 0.002 0.000 1.135 208 S CA 0.439 58.633 58.200 -0.009 0.000 0.942 208 S CB -1.843 61.349 63.200 -0.013 0.000 0.930 208 S HN 0.468 nan 8.310 nan 0.000 0.512 209 I N 0.167 120.739 120.570 0.004 0.000 2.236 209 I HA -0.283 3.888 4.170 0.002 0.000 0.249 209 I C 1.930 178.030 176.117 -0.029 0.000 1.102 209 I CA 1.977 63.267 61.300 -0.017 0.000 1.365 209 I CB -0.275 37.696 38.000 -0.048 0.000 1.051 209 I HN 0.552 nan 8.210 nan 0.000 0.420 210 M N -1.017 118.562 119.600 -0.034 0.000 2.856 210 M HA -0.315 4.166 4.480 0.002 0.000 0.189 210 M C 0.782 177.058 176.300 -0.040 0.000 0.612 210 M CA 0.470 55.750 55.300 -0.034 0.000 0.673 210 M CB -1.792 30.792 32.600 -0.027 0.000 2.440 210 M HN 0.290 nan 8.290 nan 0.000 0.437 211 N N 0.393 119.059 118.700 -0.058 0.000 2.166 211 N HA -0.113 4.628 4.740 0.002 0.000 0.186 211 N C 1.659 177.132 175.510 -0.060 0.000 1.019 211 N CA 2.060 55.072 53.050 -0.063 0.000 0.856 211 N CB -0.155 38.265 38.487 -0.110 0.000 0.993 211 N HN 0.820 nan 8.380 nan 0.000 0.426 212 C N -1.545 117.716 119.300 -0.065 0.000 2.413 212 C HA -0.028 4.433 4.460 0.002 0.000 0.276 212 C C 2.564 177.527 174.990 -0.045 0.000 1.236 212 C CA 0.461 59.444 59.018 -0.059 0.000 1.735 212 C CB -1.360 26.349 27.740 -0.051 0.000 2.031 212 C HN 0.286 nan 8.230 nan 0.000 0.474 213 V N 2.712 122.603 119.914 -0.038 0.000 2.591 213 V HA -0.066 4.055 4.120 0.002 0.000 0.249 213 V C 2.774 178.852 176.094 -0.028 0.000 1.053 213 V CA 2.545 64.826 62.300 -0.031 0.000 1.068 213 V CB -0.539 31.267 31.823 -0.028 0.000 0.689 213 V HN 0.817 nan 8.190 nan 0.000 0.462 214 S N 0.604 116.288 115.700 -0.027 0.000 2.423 214 S HA -0.127 4.344 4.470 0.002 0.000 0.231 214 S C 1.767 176.353 174.600 -0.023 0.000 1.014 214 S CA 1.605 59.792 58.200 -0.022 0.000 0.965 214 S CB -0.404 62.786 63.200 -0.017 0.000 0.785 214 S HN 0.945 nan 8.310 nan 0.000 0.495 215 V N -1.345 118.551 119.914 -0.029 0.000 3.471 215 V HA 0.317 4.438 4.120 0.002 0.000 0.258 215 V C 1.367 177.439 176.094 -0.037 0.000 1.192 215 V CA -0.305 61.977 62.300 -0.031 0.000 1.116 215 V CB -1.352 30.450 31.823 -0.034 0.000 0.792 215 V HN 0.626 nan 8.190 nan 0.000 0.459 216 C N 4.908 124.185 119.300 -0.039 0.000 2.592 216 C HA 0.289 4.750 4.460 0.002 0.000 0.408 216 C C 0.231 175.197 174.990 -0.039 0.000 1.436 216 C CA -0.280 58.712 59.018 -0.042 0.000 1.595 216 C CB 0.445 28.162 27.740 -0.038 0.000 2.487 216 C HN 0.560 nan 8.230 nan 0.000 0.610 217 P HA -0.028 nan 4.420 nan 0.000 0.229 217 P C 0.703 177.979 177.300 -0.040 0.000 1.160 217 P CA 1.266 64.343 63.100 -0.039 0.000 0.777 217 P CB 0.005 31.680 31.700 -0.042 0.000 0.814 218 K N -0.684 119.689 120.400 -0.045 0.000 2.387 218 K HA 0.251 4.572 4.320 0.002 0.000 0.198 218 K C 1.354 177.926 176.600 -0.047 0.000 1.022 218 K CA 0.347 56.603 56.287 -0.052 0.000 1.128 218 K CB -0.733 31.726 32.500 -0.069 0.000 0.853 218 K HN 0.192 nan 8.250 nan 0.000 0.523 219 G N 1.864 110.642 108.800 -0.037 0.000 2.179 219 G HA2 -0.277 3.684 3.960 0.002 0.000 0.257 219 G HA3 -0.277 3.684 3.960 0.002 0.000 0.257 219 G C 0.138 175.021 174.900 -0.028 0.000 1.010 219 G CA 0.245 45.328 45.100 -0.030 0.000 0.736 219 G HN 0.247 nan 8.290 nan 0.000 0.513 220 L N -0.532 120.671 121.223 -0.032 0.000 2.466 220 L HA 0.469 4.810 4.340 0.002 0.000 0.257 220 L C 0.715 177.576 176.870 -0.016 0.000 1.189 220 L CA -0.811 54.015 54.840 -0.024 0.000 0.813 220 L CB 0.658 42.699 42.059 -0.030 0.000 1.118 220 L HN 0.138 nan 8.230 nan 0.000 0.471 221 N N 0.680 119.378 118.700 -0.004 0.000 2.804 221 N HA 0.260 5.001 4.740 0.002 0.000 0.251 221 N C -2.200 173.305 175.510 -0.008 0.000 1.250 221 N CA -1.818 51.227 53.050 -0.008 0.000 0.820 221 N CB 1.337 39.821 38.487 -0.005 0.000 1.156 221 N HN 0.161 nan 8.380 nan 0.000 0.512 222 P HA -0.053 nan 4.420 nan 0.000 0.217 222 P C 1.129 178.403 177.300 -0.043 0.000 1.150 222 P CA 1.252 64.340 63.100 -0.020 0.000 0.832 222 P CB 0.353 32.037 31.700 -0.026 0.000 0.787 223 T N -0.466 114.059 114.554 -0.048 0.000 2.665 223 T HA -0.227 4.124 4.350 0.002 0.000 0.268 223 T C 1.893 176.521 174.700 -0.119 0.000 1.035 223 T CA 1.420 63.478 62.100 -0.069 0.000 1.151 223 T CB -0.512 68.320 68.868 -0.060 0.000 0.862 223 T HN 0.155 nan 8.240 nan 0.000 0.438 224 R N 0.729 121.161 120.500 -0.113 0.000 2.075 224 R HA -0.015 4.326 4.340 0.002 0.000 0.232 224 R C 2.662 178.815 176.300 -0.245 0.000 1.126 224 R CA 1.325 57.313 56.100 -0.185 0.000 0.963 224 R CB -0.429 29.818 30.300 -0.088 0.000 0.858 224 R HN 0.405 nan 8.270 nan 0.000 0.435 225 A N 1.165 123.910 122.820 -0.124 0.000 1.877 225 A HA -0.137 4.184 4.320 0.002 0.000 0.216 225 A C 2.142 179.522 177.584 -0.340 0.000 1.186 225 A CA 1.322 53.228 52.037 -0.218 0.000 0.620 225 A CB -0.510 18.491 19.000 0.003 0.000 0.822 225 A HN 0.328 nan 8.150 nan 0.000 0.443 226 I N -0.090 120.359 120.570 -0.201 0.000 2.194 226 I HA -0.270 3.901 4.170 0.002 0.000 0.246 226 I C 2.702 178.672 176.117 -0.245 0.000 1.093 226 I CA 1.243 62.430 61.300 -0.188 0.000 1.355 226 I CB -0.696 37.237 38.000 -0.112 0.000 1.046 226 I HN 0.408 nan 8.210 nan 0.000 0.413 227 G N -0.002 108.633 108.800 -0.275 0.000 2.440 227 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 227 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 227 G C 1.517 176.229 174.900 -0.313 0.000 1.154 227 G CA 0.817 45.739 45.100 -0.296 0.000 0.767 227 G HN 0.382 nan 8.290 nan 0.000 0.552 228 H N 0.457 119.327 119.070 -0.333 0.000 2.357 228 H HA 0.050 4.607 4.556 0.001 0.000 0.301 228 H C 2.755 177.902 175.328 -0.301 0.000 1.082 228 H CA 1.061 56.878 56.048 -0.386 0.000 1.342 228 H CB -0.169 29.123 29.762 -0.783 0.000 1.389 228 H HN 0.360 nan 8.280 nan 0.000 0.511 229 I N 0.820 121.254 120.570 -0.226 0.000 2.226 229 I HA -0.256 3.915 4.170 0.002 0.000 0.245 229 I C 2.377 178.434 176.117 -0.100 0.000 1.100 229 I CA 1.210 62.448 61.300 -0.102 0.000 1.374 229 I CB -0.198 37.736 38.000 -0.110 0.000 1.057 229 I HN 0.118 nan 8.210 nan 0.000 0.413 230 K N 0.590 120.888 120.400 -0.170 0.000 2.063 230 K HA -0.135 4.185 4.320 0.002 0.000 0.208 230 K C 2.328 178.928 176.600 -0.000 0.000 1.048 230 K CA 1.713 57.917 56.287 -0.139 0.000 0.928 230 K CB -0.184 32.218 32.500 -0.163 0.000 0.713 230 K HN 0.172 nan 8.250 nan 0.000 0.442 231 S N 1.026 116.722 115.700 -0.006 0.000 2.368 231 S HA -0.117 4.354 4.470 0.002 0.000 0.225 231 S C 1.920 176.553 174.600 0.055 0.000 1.030 231 S CA 1.340 59.561 58.200 0.035 0.000 0.999 231 S CB -0.128 63.101 63.200 0.049 0.000 0.844 231 S HN 0.244 nan 8.310 nan 0.000 0.459 232 M N 0.675 120.309 119.600 0.057 0.000 2.159 232 M HA -0.050 4.431 4.480 0.002 0.000 0.263 232 M C 1.922 178.262 176.300 0.068 0.000 1.063 232 M CA 1.248 56.590 55.300 0.070 0.000 1.110 232 M CB -0.556 32.098 32.600 0.091 0.000 1.374 232 M HN 0.248 nan 8.290 nan 0.000 0.411 233 L N -0.117 121.149 121.223 0.071 0.000 2.056 233 L HA -0.199 4.142 4.340 0.002 0.000 0.207 233 L C 2.330 179.271 176.870 0.117 0.000 1.078 233 L CA 0.985 55.889 54.840 0.107 0.000 0.749 233 L CB -0.588 41.562 42.059 0.151 0.000 0.901 233 L HN 0.337 nan 8.230 nan 0.000 0.433 234 L N -0.769 120.523 121.223 0.115 0.000 2.046 234 L HA -0.228 4.113 4.340 0.002 0.000 0.208 234 L C 2.631 179.537 176.870 0.059 0.000 1.077 234 L CA 1.169 56.061 54.840 0.086 0.000 0.747 234 L CB -0.552 41.553 42.059 0.077 0.000 0.896 234 L HN 0.305 nan 8.230 nan 0.000 0.432 235 Q N 0.493 120.326 119.800 0.056 0.000 2.170 235 Q HA -0.225 4.116 4.340 0.002 0.000 0.203 235 Q C 2.222 178.246 176.000 0.041 0.000 0.976 235 Q CA 1.651 57.481 55.803 0.044 0.000 0.858 235 Q CB -0.047 28.718 28.738 0.045 0.000 0.907 235 Q HN 0.301 nan 8.270 nan 0.000 0.433 236 R N -1.206 119.322 120.500 0.048 0.000 2.128 236 R HA 0.098 4.439 4.340 0.002 0.000 0.211 236 R C 0.650 176.974 176.300 0.040 0.000 1.067 236 R CA 1.155 57.280 56.100 0.042 0.000 1.010 236 R CB 0.320 30.648 30.300 0.047 0.000 0.922 236 R HN 0.202 nan 8.270 nan 0.000 0.457 237 N N -0.443 118.286 118.700 0.047 0.000 2.171 237 N HA 0.202 4.943 4.740 0.002 0.000 0.212 237 N C -0.646 174.880 175.510 0.027 0.000 1.184 237 N CA 0.328 53.401 53.050 0.039 0.000 0.888 237 N CB 1.622 40.140 38.487 0.052 0.000 1.038 237 N HN 0.177 nan 8.380 nan 0.000 0.517 238 A N 0.000 122.836 122.820 0.027 0.000 2.254 238 A HA 0.000 4.321 4.320 0.002 0.000 0.244 238 A CA 0.000 52.045 52.037 0.014 0.000 0.836 238 A CB 0.000 19.009 19.000 0.015 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486