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 2o28_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDETPMFDPS LLKEVDWSQN TATFSPAISP THPGEGLVLR PLCTADLNRG DATA SEQUENCE FFKVLGQLTE TGVVSPEQFM KSFEHMKKSG DYYVTVVEDV TLGQIVATAT DATA SEQUENCE LIIEHKFIHS CAKRGRVEDV VVSDECRGKQ LGKLLLSTLT LLSKKLNCYK DATA SEQUENCE ITLECLPQNV GFYKKFGYTV SEENYMCRRF LK 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.262 177.300 -0.063 0.000 1.155 3 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 3 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 4 D N -0.668 119.670 120.400 -0.102 0.000 2.732 4 D HA 0.300 4.949 4.640 0.014 0.000 0.292 4 D C 0.117 176.355 176.300 -0.104 0.000 1.135 4 D CA -0.581 53.367 54.000 -0.086 0.000 1.071 4 D CB 0.769 41.527 40.800 -0.069 0.000 1.457 4 D HN 0.092 nan 8.370 nan 0.000 0.547 5 E N -0.581 119.574 120.200 -0.075 0.000 2.489 5 E HA 0.091 4.450 4.350 0.014 0.000 0.193 5 E C 0.015 176.578 176.600 -0.062 0.000 1.057 5 E CA 0.224 56.583 56.400 -0.069 0.000 0.866 5 E CB -0.322 29.348 29.700 -0.051 0.000 0.916 5 E HN 0.417 nan 8.360 nan 0.000 0.500 6 T N 4.771 119.289 114.554 -0.060 0.000 2.867 6 T HA 0.091 4.449 4.350 0.014 0.000 0.297 6 T C -2.171 172.549 174.700 0.033 0.000 0.989 6 T CA -0.758 61.332 62.100 -0.017 0.000 1.159 6 T CB 0.818 69.688 68.868 0.003 0.000 0.928 6 T HN 0.078 nan 8.240 nan 0.000 0.538 7 P HA 0.174 nan 4.420 nan 0.000 0.276 7 P C 0.866 178.217 177.300 0.086 0.000 1.244 7 P CA -0.665 62.436 63.100 0.002 0.000 0.801 7 P CB 0.840 32.447 31.700 -0.154 0.000 1.006 8 M N 1.413 121.035 119.600 0.037 0.000 2.229 8 M HA -0.013 4.476 4.480 0.014 0.000 0.264 8 M C -0.084 176.210 176.300 -0.009 0.000 1.063 8 M CA 1.772 56.999 55.300 -0.121 0.000 1.114 8 M CB -0.135 32.272 32.600 -0.323 0.000 1.387 8 M HN 0.393 nan 8.290 nan 0.000 0.420 9 F N -2.434 117.466 119.950 -0.083 0.000 2.664 9 F HA 0.507 5.044 4.527 0.017 0.000 0.317 9 F C -0.759 175.059 175.800 0.031 0.000 1.108 9 F CA -1.855 56.115 58.000 -0.050 0.000 0.957 9 F CB 0.019 38.981 39.000 -0.062 0.000 1.365 9 F HN -0.295 nan 8.300 nan 0.000 0.475 10 D N 2.462 123.015 120.400 0.255 0.000 2.412 10 D HA 0.194 4.842 4.640 0.014 0.000 0.257 10 D C -1.698 174.659 176.300 0.094 0.000 1.217 10 D CA -1.932 52.144 54.000 0.127 0.000 0.897 10 D CB 1.312 42.207 40.800 0.157 0.000 1.132 10 D HN 0.245 nan 8.370 nan 0.000 0.493 11 P HA -0.091 nan 4.420 nan 0.000 0.220 11 P C 1.335 178.643 177.300 0.013 0.000 1.148 11 P CA 0.657 63.697 63.100 -0.100 0.000 0.803 11 P CB 0.224 31.847 31.700 -0.128 0.000 0.782 12 S N -0.122 115.596 115.700 0.030 0.000 2.407 12 S HA -0.164 4.314 4.470 0.014 0.000 0.235 12 S C 1.776 176.419 174.600 0.071 0.000 1.036 12 S CA 1.086 59.309 58.200 0.039 0.000 1.013 12 S CB -1.198 62.025 63.200 0.038 0.000 0.820 12 S HN 0.191 nan 8.310 nan 0.000 0.476 13 L N 0.725 122.031 121.223 0.140 0.000 2.187 13 L HA -0.110 4.238 4.340 0.014 0.000 0.213 13 L C 2.066 179.003 176.870 0.111 0.000 1.100 13 L CA 0.951 55.875 54.840 0.139 0.000 0.765 13 L CB -0.594 41.595 42.059 0.217 0.000 0.904 13 L HN 0.334 nan 8.230 nan 0.000 0.437 14 L N -0.449 120.856 121.223 0.136 0.000 2.156 14 L HA -0.151 4.198 4.340 0.014 0.000 0.208 14 L C 2.375 179.251 176.870 0.010 0.000 1.095 14 L CA 1.093 55.981 54.840 0.081 0.000 0.770 14 L CB -0.370 41.737 42.059 0.079 0.000 0.914 14 L HN 0.241 nan 8.230 nan 0.000 0.439 15 K N 0.043 120.443 120.400 -0.000 0.000 2.366 15 K HA -0.071 4.258 4.320 0.014 0.000 0.198 15 K C 1.505 178.111 176.600 0.010 0.000 1.044 15 K CA 0.708 56.982 56.287 -0.021 0.000 0.973 15 K CB 0.065 32.549 32.500 -0.027 0.000 0.767 15 K HN 0.370 nan 8.250 nan 0.000 0.475 16 E N 0.951 121.168 120.200 0.027 0.000 2.385 16 E HA 0.018 4.376 4.350 0.014 0.000 0.194 16 E C -0.071 176.554 176.600 0.042 0.000 1.013 16 E CA -0.120 56.299 56.400 0.032 0.000 0.866 16 E CB 0.448 30.166 29.700 0.029 0.000 0.832 16 E HN -0.064 nan 8.360 nan 0.000 0.500 17 V N 3.116 123.062 119.914 0.052 0.000 2.625 17 V HA -0.128 4.001 4.120 0.014 0.000 0.305 17 V C 0.333 176.505 176.094 0.130 0.000 1.055 17 V CA 0.585 62.937 62.300 0.087 0.000 1.209 17 V CB 0.282 32.176 31.823 0.119 0.000 0.877 17 V HN 0.150 nan 8.190 nan 0.000 0.489 18 D N 5.465 125.931 120.400 0.111 0.000 2.435 18 D HA -0.032 4.616 4.640 0.014 0.000 0.230 18 D C 0.748 177.149 176.300 0.168 0.000 1.215 18 D CA -0.197 53.870 54.000 0.113 0.000 0.947 18 D CB 0.072 40.902 40.800 0.051 0.000 1.048 18 D HN 0.751 nan 8.370 nan 0.000 0.512 19 W N 3.193 124.490 121.300 -0.004 0.000 2.468 19 W HA -0.202 4.465 4.660 0.012 0.000 0.262 19 W C 1.542 178.069 176.519 0.012 0.000 1.241 19 W CA 1.141 58.485 57.345 -0.001 0.000 1.232 19 W CB 0.230 29.679 29.460 -0.018 0.000 1.124 19 W HN 0.474 nan 8.180 nan 0.000 0.597 20 S N -0.061 115.646 115.700 0.012 0.000 2.474 20 S HA -0.208 4.271 4.470 0.014 0.000 0.235 20 S C 1.415 175.936 174.600 -0.132 0.000 0.997 20 S CA 0.976 59.135 58.200 -0.069 0.000 0.949 20 S CB -0.446 62.754 63.200 -0.000 0.000 0.766 20 S HN 0.464 nan 8.310 nan 0.000 0.517 21 Q N 1.056 120.780 119.800 -0.126 0.000 2.444 21 Q HA 0.161 4.510 4.340 0.014 0.000 0.206 21 Q C 0.189 176.067 176.000 -0.202 0.000 0.948 21 Q CA -0.128 55.598 55.803 -0.128 0.000 0.946 21 Q CB -0.258 28.435 28.738 -0.074 0.000 1.027 21 Q HN 0.742 nan 8.270 nan 0.000 0.513 22 N N 0.502 118.967 118.700 -0.393 0.000 2.454 22 N HA -0.077 4.672 4.740 0.014 0.000 0.260 22 N C 0.652 175.999 175.510 -0.272 0.000 1.218 22 N CA 0.663 53.420 53.050 -0.488 0.000 0.904 22 N CB 1.018 38.770 38.487 -1.225 0.000 1.065 22 N HN -0.100 nan 8.380 nan 0.000 0.462 23 T N 1.681 116.147 114.554 -0.147 0.000 3.015 23 T HA 0.307 4.666 4.350 0.014 0.000 0.250 23 T C 0.519 175.147 174.700 -0.120 0.000 1.057 23 T CA 0.162 62.194 62.100 -0.114 0.000 1.066 23 T CB -0.280 68.530 68.868 -0.097 0.000 0.959 23 T HN 0.632 nan 8.240 nan 0.000 0.488 24 A N 1.555 124.316 122.820 -0.099 0.000 2.462 24 A HA 0.512 4.841 4.320 0.014 0.000 0.243 24 A C 0.389 177.864 177.584 -0.182 0.000 1.076 24 A CA -0.104 51.799 52.037 -0.224 0.000 0.773 24 A CB -0.012 18.841 19.000 -0.246 0.000 1.010 24 A HN 0.442 nan 8.150 nan 0.000 0.493 25 T N 2.688 117.085 114.554 -0.261 0.000 2.780 25 T HA 0.479 4.838 4.350 0.014 0.000 0.294 25 T C -0.754 173.793 174.700 -0.256 0.000 0.949 25 T CA 0.600 62.614 62.100 -0.144 0.000 1.074 25 T CB -0.329 68.469 68.868 -0.117 0.000 0.910 25 T HN 0.325 nan 8.240 nan 0.000 0.501 26 F N 1.871 121.860 119.950 0.065 0.000 2.467 26 F HA 0.564 5.099 4.527 0.014 0.000 0.336 26 F C 0.593 176.443 175.800 0.083 0.000 1.123 26 F CA -0.744 57.321 58.000 0.109 0.000 0.964 26 F CB 1.995 41.111 39.000 0.192 0.000 1.136 26 F HN 0.457 nan 8.300 nan 0.000 0.447 27 S N 5.374 121.211 115.700 0.228 0.000 2.750 27 S HA 0.544 5.023 4.470 0.014 0.000 0.276 27 S C -2.772 171.911 174.600 0.137 0.000 1.165 27 S CA -1.264 57.027 58.200 0.153 0.000 1.047 27 S CB 0.826 64.079 63.200 0.087 0.000 1.056 27 S HN 0.361 nan 8.310 nan 0.000 0.481 28 P HA 0.279 nan 4.420 nan 0.000 0.271 28 P C -0.444 176.966 177.300 0.183 0.000 1.233 28 P CA -0.427 62.748 63.100 0.126 0.000 0.789 28 P CB 0.309 32.062 31.700 0.089 0.000 0.951 29 A N 2.238 125.146 122.820 0.147 0.000 2.491 29 A HA 0.433 4.762 4.320 0.014 0.000 0.261 29 A C 0.705 178.337 177.584 0.080 0.000 1.101 29 A CA -0.257 51.875 52.037 0.159 0.000 0.772 29 A CB -1.057 18.018 19.000 0.124 0.000 1.043 29 A HN 0.571 nan 8.150 nan 0.000 0.501 30 I N 0.079 120.650 120.570 0.001 0.000 3.108 30 I HA 0.934 5.113 4.170 0.014 0.000 0.312 30 I C -0.103 175.782 176.117 -0.385 0.000 1.095 30 I CA -0.705 60.516 61.300 -0.131 0.000 1.000 30 I CB 2.545 40.501 38.000 -0.073 0.000 1.229 30 I HN 0.633 nan 8.210 nan 0.000 0.454 31 S N 0.876 116.272 115.700 -0.506 0.000 2.615 31 S HA 0.580 5.059 4.470 0.014 0.000 0.269 31 S C -2.613 171.492 174.600 -0.824 0.000 1.161 31 S CA -1.075 56.474 58.200 -1.085 0.000 0.817 31 S CB 1.441 64.062 63.200 -0.965 0.000 1.131 31 S HN 0.490 nan 8.310 nan 0.000 0.467 32 P HA -0.072 nan 4.420 nan 0.000 0.216 32 P C 1.304 178.380 177.300 -0.372 0.000 1.150 32 P CA 1.903 64.699 63.100 -0.506 0.000 0.843 32 P CB -0.313 31.143 31.700 -0.407 0.000 0.787 33 T N -2.604 111.703 114.554 -0.411 0.000 2.857 33 T HA -0.104 4.254 4.350 0.014 0.000 0.266 33 T C 0.440 174.753 174.700 -0.644 0.000 1.048 33 T CA 1.353 63.175 62.100 -0.463 0.000 1.139 33 T CB -0.655 67.962 68.868 -0.419 0.000 0.874 33 T HN 0.321 nan 8.240 nan 0.000 0.455 34 H N 0.480 119.421 119.070 -0.215 0.000 2.380 34 H HA 0.249 4.814 4.556 0.015 0.000 0.231 34 H C -1.946 173.282 175.328 -0.168 0.000 1.415 34 H CA -1.725 54.230 56.048 -0.155 0.000 1.433 34 H CB 1.256 30.944 29.762 -0.125 0.000 1.544 34 H HN 0.099 nan 8.280 nan 0.000 0.503 35 P HA 0.083 nan 4.420 nan 0.000 0.229 35 P C 0.551 177.844 177.300 -0.011 0.000 1.160 35 P CA 0.905 63.957 63.100 -0.080 0.000 0.777 35 P CB 1.042 32.697 31.700 -0.075 0.000 0.814 36 G N -0.314 108.494 108.800 0.012 0.000 2.312 36 G HA2 -0.055 3.914 3.960 0.014 0.000 0.347 36 G HA3 -0.055 3.914 3.960 0.014 0.000 0.347 36 G C -1.545 173.372 174.900 0.028 0.000 1.564 36 G CA -0.865 44.253 45.100 0.029 0.000 0.981 36 G HN 0.116 nan 8.290 nan 0.000 0.678 37 E N 0.092 120.309 120.200 0.028 0.000 2.465 37 E HA 0.383 4.742 4.350 0.014 0.000 0.260 37 E C 1.462 178.073 176.600 0.018 0.000 0.980 37 E CA 1.401 57.815 56.400 0.023 0.000 0.927 37 E CB 0.114 29.826 29.700 0.019 0.000 0.934 37 E HN 2.321 nan 8.360 nan 0.000 0.459 38 G N 3.717 112.525 108.800 0.013 0.000 2.159 38 G HA2 -0.253 3.716 3.960 0.014 0.000 0.256 38 G HA3 -0.253 3.716 3.960 0.014 0.000 0.256 38 G C -0.024 174.879 174.900 0.005 0.000 0.977 38 G CA 0.424 45.529 45.100 0.008 0.000 0.652 38 G HN 0.448 nan 8.290 nan 0.000 0.531 39 L N -0.391 120.833 121.223 0.002 0.000 2.341 39 L HA 0.852 5.201 4.340 0.014 0.000 0.267 39 L C -0.202 176.654 176.870 -0.023 0.000 1.009 39 L CA -1.468 53.370 54.840 -0.004 0.000 0.819 39 L CB 2.460 44.522 42.059 0.005 0.000 1.323 39 L HN -0.076 nan 8.230 nan 0.000 0.425 40 V N 2.623 122.520 119.914 -0.028 0.000 2.623 40 V HA 0.363 4.492 4.120 0.014 0.000 0.304 40 V C -0.775 175.293 176.094 -0.043 0.000 1.054 40 V CA -0.494 61.777 62.300 -0.049 0.000 0.882 40 V CB 2.377 34.171 31.823 -0.049 0.000 1.002 40 V HN 0.463 nan 8.190 nan 0.000 0.424 41 L N 6.972 128.158 121.223 -0.061 0.000 2.264 41 L HA 0.841 5.189 4.340 0.014 0.000 0.289 41 L C -0.003 176.837 176.870 -0.051 0.000 1.044 41 L CA 0.401 55.216 54.840 -0.042 0.000 0.807 41 L CB 0.518 42.543 42.059 -0.058 0.000 1.192 41 L HN 0.885 nan 8.230 nan 0.000 0.425 42 R N 3.353 123.828 120.500 -0.041 0.000 2.733 42 R HA 0.710 5.059 4.340 0.014 0.000 0.272 42 R C -2.982 173.240 176.300 -0.131 0.000 1.029 42 R CA -1.957 54.085 56.100 -0.098 0.000 0.888 42 R CB 0.444 30.677 30.300 -0.110 0.000 1.251 42 R HN 0.235 nan 8.270 nan 0.000 0.464 43 P HA -0.008 nan 4.420 nan 0.000 0.269 43 P C -0.613 176.588 177.300 -0.164 0.000 1.215 43 P CA -0.476 62.340 63.100 -0.474 0.000 0.780 43 P CB 0.372 31.478 31.700 -0.989 0.000 0.898 44 L N 3.786 124.979 121.223 -0.049 0.000 2.461 44 L HA 0.214 4.563 4.340 0.014 0.000 0.272 44 L C -0.104 176.864 176.870 0.163 0.000 1.197 44 L CA 0.315 55.148 54.840 -0.011 0.000 0.836 44 L CB -0.277 41.759 42.059 -0.039 0.000 1.105 44 L HN 0.628 nan 8.230 nan 0.000 0.477 45 C N 0.937 120.281 119.300 0.075 0.000 2.913 45 C HA 0.638 5.107 4.460 0.014 0.000 0.322 45 C C 1.685 176.501 174.990 -0.290 0.000 1.292 45 C CA 0.099 59.088 59.018 -0.048 0.000 1.649 45 C CB 1.039 28.728 27.740 -0.085 0.000 2.139 45 C HN 0.948 nan 8.230 nan 0.000 0.475 46 T N -0.856 113.310 114.554 -0.646 0.000 2.915 46 T HA -0.035 4.324 4.350 0.014 0.000 0.269 46 T C 1.705 176.378 174.700 -0.045 0.000 1.071 46 T CA 1.513 63.409 62.100 -0.340 0.000 1.132 46 T CB -0.591 68.027 68.868 -0.416 0.000 0.878 46 T HN 1.295 nan 8.240 nan 0.000 0.479 47 A N 1.916 124.671 122.820 -0.107 0.000 2.172 47 A HA -0.027 4.302 4.320 0.014 0.000 0.216 47 A C 1.940 179.481 177.584 -0.071 0.000 1.154 47 A CA 1.066 53.059 52.037 -0.072 0.000 0.701 47 A CB -0.540 18.419 19.000 -0.068 0.000 0.789 47 A HN 0.398 nan 8.150 nan 0.000 0.465 48 D N -0.372 119.979 120.400 -0.082 0.000 2.310 48 D HA -0.106 4.543 4.640 0.014 0.000 0.212 48 D C 1.668 177.906 176.300 -0.103 0.000 0.965 48 D CA 0.511 54.457 54.000 -0.091 0.000 0.879 48 D CB -0.187 40.516 40.800 -0.161 0.000 0.921 48 D HN 0.394 nan 8.370 nan 0.000 0.510 49 L N 1.348 122.426 121.223 -0.242 0.000 2.051 49 L HA -0.210 4.139 4.340 0.014 0.000 0.214 49 L C 0.824 177.642 176.870 -0.087 0.000 1.076 49 L CA 1.866 56.499 54.840 -0.345 0.000 0.758 49 L CB -0.645 41.123 42.059 -0.485 0.000 0.890 49 L HN -0.052 nan 8.230 nan 0.000 0.433 50 N N -1.286 117.376 118.700 -0.063 0.000 2.268 50 N HA 0.132 4.880 4.740 0.014 0.000 0.204 50 N C 0.412 175.919 175.510 -0.004 0.000 1.124 50 N CA -0.049 52.987 53.050 -0.024 0.000 0.838 50 N CB 0.165 38.635 38.487 -0.029 0.000 0.994 50 N HN 0.258 nan 8.380 nan 0.000 0.489 51 R N -0.033 120.472 120.500 0.009 0.000 2.613 51 R HA 0.206 4.555 4.340 0.014 0.000 0.361 51 R C 0.474 176.808 176.300 0.056 0.000 1.072 51 R CA -0.049 56.064 56.100 0.023 0.000 1.089 51 R CB 0.728 31.034 30.300 0.010 0.000 1.343 51 R HN 0.164 nan 8.270 nan 0.000 0.571 52 G N 1.150 109.992 108.800 0.069 0.000 2.143 52 G HA2 -0.356 3.613 3.960 0.014 0.000 0.248 52 G HA3 -0.356 3.613 3.960 0.014 0.000 0.248 52 G C 0.500 175.464 174.900 0.107 0.000 0.991 52 G CA 0.257 45.404 45.100 0.078 0.000 0.689 52 G HN 0.423 nan 8.290 nan 0.000 0.522 53 F N 0.729 120.639 119.950 -0.067 0.000 2.063 53 F HA -0.007 4.529 4.527 0.014 0.000 0.298 53 F C 2.245 177.920 175.800 -0.207 0.000 1.109 53 F CA 2.289 60.192 58.000 -0.162 0.000 1.212 53 F CB -0.566 38.275 39.000 -0.265 0.000 0.973 53 F HN 0.176 nan 8.300 nan 0.000 0.480 54 F N 0.778 120.614 119.950 -0.191 0.000 2.216 54 F HA -0.123 4.413 4.527 0.015 0.000 0.300 54 F C 2.529 178.228 175.800 -0.168 0.000 1.085 54 F CA 1.710 59.553 58.000 -0.262 0.000 1.326 54 F CB -0.850 38.060 39.000 -0.149 0.000 1.027 54 F HN -0.006 nan 8.300 nan 0.000 0.497 55 K N 0.610 121.043 120.400 0.054 0.000 2.057 55 K HA -0.148 4.180 4.320 0.014 0.000 0.207 55 K C 1.919 178.508 176.600 -0.018 0.000 1.049 55 K CA 1.627 57.928 56.287 0.024 0.000 0.931 55 K CB -0.238 32.280 32.500 0.030 0.000 0.714 55 K HN 0.138 nan 8.250 nan 0.000 0.440 56 V N 1.925 121.806 119.914 -0.054 0.000 2.261 56 V HA -0.261 3.868 4.120 0.014 0.000 0.246 56 V C 2.443 178.476 176.094 -0.102 0.000 1.047 56 V CA 1.684 63.947 62.300 -0.061 0.000 1.015 56 V CB -0.505 31.298 31.823 -0.033 0.000 0.642 56 V HN 0.321 nan 8.190 nan 0.000 0.446 57 L N 0.788 121.877 121.223 -0.224 0.000 2.043 57 L HA -0.167 4.182 4.340 0.014 0.000 0.212 57 L C 2.619 179.450 176.870 -0.065 0.000 1.075 57 L CA 1.839 56.561 54.840 -0.197 0.000 0.752 57 L CB -1.194 40.640 42.059 -0.375 0.000 0.891 57 L HN 0.523 nan 8.230 nan 0.000 0.432 58 G N -1.059 107.725 108.800 -0.027 0.000 2.501 58 G HA2 -0.246 3.723 3.960 0.014 0.000 0.220 58 G HA3 -0.246 3.723 3.960 0.014 0.000 0.220 58 G C 1.433 176.331 174.900 -0.003 0.000 1.114 58 G CA 0.301 45.405 45.100 0.007 0.000 0.757 58 G HN 0.465 nan 8.290 nan 0.000 0.559 59 Q N -1.087 118.704 119.800 -0.015 0.000 2.432 59 Q HA 0.197 4.545 4.340 0.014 0.000 0.205 59 Q C 2.131 178.124 176.000 -0.012 0.000 0.945 59 Q CA 0.065 55.861 55.803 -0.012 0.000 0.924 59 Q CB 0.102 28.831 28.738 -0.016 0.000 1.016 59 Q HN 0.453 nan 8.270 nan 0.000 0.503 60 L N -1.087 120.129 121.223 -0.011 0.000 2.189 60 L HA 0.184 4.533 4.340 0.014 0.000 0.199 60 L C 0.737 177.612 176.870 0.008 0.000 1.074 60 L CA 1.404 56.243 54.840 -0.003 0.000 0.783 60 L CB 0.631 42.689 42.059 -0.002 0.000 0.955 60 L HN -0.001 nan 8.230 nan 0.000 0.460 61 T N -2.019 112.543 114.554 0.013 0.000 2.661 61 T HA 0.284 4.643 4.350 0.014 0.000 0.305 61 T C -1.541 173.175 174.700 0.027 0.000 1.441 61 T CA -0.704 61.410 62.100 0.023 0.000 0.999 61 T CB 0.716 69.603 68.868 0.032 0.000 1.650 61 T HN 0.051 nan 8.240 nan 0.000 0.489 62 E N 1.704 121.923 120.200 0.032 0.000 2.480 62 E HA 0.361 4.720 4.350 0.014 0.000 0.258 62 E C -0.086 176.543 176.600 0.049 0.000 0.984 62 E CA 0.572 56.992 56.400 0.033 0.000 0.930 62 E CB 0.574 30.292 29.700 0.030 0.000 0.936 62 E HN 0.570 nan 8.360 nan 0.000 0.466 63 T N 0.551 115.135 114.554 0.051 0.000 3.298 63 T HA 0.504 4.863 4.350 0.014 0.000 0.318 63 T C 0.414 175.127 174.700 0.022 0.000 1.165 63 T CA -0.438 61.715 62.100 0.089 0.000 1.557 63 T CB 0.287 69.265 68.868 0.184 0.000 0.898 63 T HN 0.358 nan 8.240 nan 0.000 0.585 64 G N 1.411 110.199 108.800 -0.020 0.000 3.086 64 G HA2 0.489 4.458 3.960 0.014 0.000 0.159 64 G HA3 0.489 4.458 3.960 0.014 0.000 0.159 64 G C 0.324 175.141 174.900 -0.138 0.000 1.654 64 G CA 0.013 45.076 45.100 -0.061 0.000 1.078 64 G HN 1.302 nan 8.290 nan 0.000 0.558 65 V N -0.101 119.751 119.914 -0.104 0.000 2.479 65 V HA 0.550 4.678 4.120 0.014 0.000 0.281 65 V C -0.693 175.315 176.094 -0.143 0.000 1.031 65 V CA -0.247 61.981 62.300 -0.121 0.000 1.038 65 V CB 0.572 32.353 31.823 -0.069 0.000 0.981 65 V HN 0.327 nan 8.190 nan 0.000 0.478 66 V N 6.638 126.427 119.914 -0.209 0.000 2.668 66 V HA 0.473 4.602 4.120 0.014 0.000 0.304 66 V C 0.179 176.209 176.094 -0.106 0.000 1.071 66 V CA 0.067 62.268 62.300 -0.165 0.000 0.894 66 V CB 2.373 34.037 31.823 -0.265 0.000 1.008 66 V HN 1.220 nan 8.190 nan 0.000 0.425 67 S N 5.162 120.847 115.700 -0.025 0.000 2.593 67 S HA 0.374 4.853 4.470 0.014 0.000 0.269 67 S C -1.698 172.939 174.600 0.062 0.000 1.334 67 S CA -0.792 57.411 58.200 0.004 0.000 1.015 67 S CB 1.257 64.465 63.200 0.015 0.000 0.912 67 S HN 0.520 nan 8.310 nan 0.000 0.541 68 P HA -0.118 nan 4.420 nan 0.000 0.216 68 P C 1.518 178.913 177.300 0.158 0.000 1.153 68 P CA 1.101 64.269 63.100 0.114 0.000 0.858 68 P CB 0.062 31.798 31.700 0.059 0.000 0.789 69 E N -0.659 119.599 120.200 0.097 0.000 2.106 69 E HA -0.206 4.153 4.350 0.014 0.000 0.192 69 E C 2.057 178.716 176.600 0.098 0.000 0.984 69 E CA 1.063 57.514 56.400 0.084 0.000 0.806 69 E CB -0.450 29.279 29.700 0.049 0.000 0.750 69 E HN 0.152 nan 8.360 nan 0.000 0.458 70 Q N 0.028 119.891 119.800 0.105 0.000 2.050 70 Q HA -0.144 4.205 4.340 0.014 0.000 0.202 70 Q C 2.004 178.110 176.000 0.177 0.000 0.980 70 Q CA 1.356 57.225 55.803 0.109 0.000 0.840 70 Q CB -0.725 28.064 28.738 0.085 0.000 0.898 70 Q HN 0.289 nan 8.270 nan 0.000 0.424 71 F N -0.073 119.945 119.950 0.112 0.000 2.126 71 F HA -0.162 4.374 4.527 0.015 0.000 0.299 71 F C 1.887 177.798 175.800 0.185 0.000 1.096 71 F CA 1.696 59.820 58.000 0.206 0.000 1.255 71 F CB -0.182 38.977 39.000 0.265 0.000 0.997 71 F HN 0.110 nan 8.300 nan 0.000 0.479 72 M N -0.005 119.666 119.600 0.118 0.000 2.229 72 M HA -0.186 4.302 4.480 0.014 0.000 0.264 72 M C 2.323 178.624 176.300 0.002 0.000 1.063 72 M CA 1.587 56.882 55.300 -0.009 0.000 1.114 72 M CB -0.473 32.163 32.600 0.061 0.000 1.387 72 M HN 0.123 nan 8.290 nan 0.000 0.420 73 K N 0.147 120.563 120.400 0.026 0.000 2.057 73 K HA -0.118 4.210 4.320 0.014 0.000 0.207 73 K C 1.941 178.549 176.600 0.013 0.000 1.049 73 K CA 1.664 57.966 56.287 0.024 0.000 0.931 73 K CB 0.079 32.592 32.500 0.022 0.000 0.714 73 K HN 0.172 nan 8.250 nan 0.000 0.440 74 S N 0.646 116.337 115.700 -0.015 0.000 2.355 74 S HA -0.129 4.350 4.470 0.014 0.000 0.222 74 S C 1.534 176.074 174.600 -0.101 0.000 1.031 74 S CA 1.265 59.441 58.200 -0.039 0.000 0.993 74 S CB -0.469 62.723 63.200 -0.013 0.000 0.859 74 S HN 0.398 nan 8.310 nan 0.000 0.453 75 F N 2.746 122.487 119.950 -0.349 0.000 2.065 75 F HA -0.217 4.320 4.527 0.016 0.000 0.298 75 F C 2.493 178.157 175.800 -0.227 0.000 1.112 75 F CA 1.709 59.485 58.000 -0.373 0.000 1.212 75 F CB -0.138 38.524 39.000 -0.562 0.000 0.975 75 F HN 0.091 nan 8.300 nan 0.000 0.476 76 E N -0.611 119.672 120.200 0.139 0.000 2.077 76 E HA -0.281 4.078 4.350 0.014 0.000 0.193 76 E C 2.025 178.597 176.600 -0.046 0.000 0.989 76 E CA 1.654 58.102 56.400 0.081 0.000 0.800 76 E CB -0.824 28.932 29.700 0.093 0.000 0.746 76 E HN 0.617 nan 8.360 nan 0.000 0.452 77 H N 0.461 119.453 119.070 -0.131 0.000 2.321 77 H HA -0.014 4.551 4.556 0.016 0.000 0.300 77 H C 2.155 177.319 175.328 -0.273 0.000 1.087 77 H CA 2.034 57.984 56.048 -0.163 0.000 1.319 77 H CB -0.119 29.554 29.762 -0.148 0.000 1.379 77 H HN 0.027 nan 8.280 nan 0.000 0.501 78 M N 0.058 119.350 119.600 -0.514 0.000 2.086 78 M HA -0.170 4.319 4.480 0.014 0.000 0.261 78 M C 2.472 178.483 176.300 -0.482 0.000 1.067 78 M CA 1.953 56.797 55.300 -0.760 0.000 1.116 78 M CB -0.213 31.881 32.600 -0.842 0.000 1.348 78 M HN 0.218 nan 8.290 nan 0.000 0.407 79 K N 0.970 121.090 120.400 -0.467 0.000 2.063 79 K HA -0.226 4.103 4.320 0.014 0.000 0.208 79 K C 2.104 178.578 176.600 -0.210 0.000 1.048 79 K CA 1.589 57.675 56.287 -0.334 0.000 0.928 79 K CB -0.132 32.207 32.500 -0.268 0.000 0.713 79 K HN 0.176 nan 8.250 nan 0.000 0.442 80 K N 0.541 120.819 120.400 -0.203 0.000 2.211 80 K HA -0.102 4.226 4.320 0.014 0.000 0.203 80 K C 1.958 178.472 176.600 -0.143 0.000 1.050 80 K CA 1.610 57.814 56.287 -0.138 0.000 0.945 80 K CB -0.090 32.346 32.500 -0.106 0.000 0.732 80 K HN 0.281 nan 8.250 nan 0.000 0.451 81 S N -0.530 115.048 115.700 -0.204 0.000 2.423 81 S HA -0.014 4.464 4.470 0.014 0.000 0.231 81 S C 1.592 176.158 174.600 -0.056 0.000 1.014 81 S CA 1.078 59.205 58.200 -0.121 0.000 0.965 81 S CB -0.503 62.646 63.200 -0.085 0.000 0.785 81 S HN 0.561 nan 8.310 nan 0.000 0.495 82 G N 1.060 109.807 108.800 -0.089 0.000 2.168 82 G HA2 -0.244 3.724 3.960 0.014 0.000 0.263 82 G HA3 -0.244 3.724 3.960 0.014 0.000 0.263 82 G C 0.330 175.175 174.900 -0.091 0.000 0.977 82 G CA 0.562 45.610 45.100 -0.085 0.000 0.659 82 G HN 0.581 nan 8.290 nan 0.000 0.533 83 D N -1.104 119.266 120.400 -0.050 0.000 2.433 83 D HA 0.244 4.893 4.640 0.014 0.000 0.211 83 D C 0.089 176.271 176.300 -0.197 0.000 1.114 83 D CA 0.065 54.054 54.000 -0.017 0.000 0.837 83 D CB 0.310 41.136 40.800 0.044 0.000 0.984 83 D HN 0.493 nan 8.370 nan 0.000 0.505 84 Y N -0.045 120.010 120.300 -0.409 0.000 2.352 84 Y HA 0.309 4.868 4.550 0.016 0.000 0.339 84 Y C -0.540 174.961 175.900 -0.666 0.000 0.992 84 Y CA -0.905 56.989 58.100 -0.343 0.000 1.100 84 Y CB 1.264 39.571 38.460 -0.256 0.000 1.192 84 Y HN -0.191 nan 8.280 nan 0.000 0.458 85 Y N 2.359 122.588 120.300 -0.118 0.000 2.658 85 Y HA 0.372 4.930 4.550 0.014 0.000 0.362 85 Y C -0.585 175.335 175.900 0.034 0.000 1.017 85 Y CA -0.974 56.926 58.100 -0.333 0.000 1.134 85 Y CB 0.691 38.689 38.460 -0.769 0.000 1.144 85 Y HN 0.260 nan 8.280 nan 0.000 0.655 86 V N 2.188 122.262 119.914 0.266 0.000 2.427 86 V HA 0.230 4.358 4.120 0.014 0.000 0.268 86 V C 0.293 176.578 176.094 0.319 0.000 1.046 86 V CA 0.126 62.572 62.300 0.243 0.000 0.970 86 V CB 0.686 32.601 31.823 0.152 0.000 1.001 86 V HN 0.575 nan 8.190 nan 0.000 0.476 87 T N 5.063 119.785 114.554 0.281 0.000 2.807 87 T HA 0.657 5.015 4.350 0.014 0.000 0.279 87 T C -0.273 174.524 174.700 0.161 0.000 0.993 87 T CA -0.447 61.812 62.100 0.264 0.000 0.970 87 T CB 1.732 70.783 68.868 0.304 0.000 0.950 87 T HN 0.667 nan 8.240 nan 0.000 0.441 88 V N 0.551 120.523 119.914 0.097 0.000 3.046 88 V HA 0.912 5.041 4.120 0.014 0.000 0.316 88 V C -0.705 175.423 176.094 0.057 0.000 1.104 88 V CA -0.944 61.406 62.300 0.084 0.000 1.006 88 V CB 1.898 33.748 31.823 0.046 0.000 1.058 88 V HN 0.586 nan 8.190 nan 0.000 0.440 89 V N 2.214 122.166 119.914 0.063 0.000 2.417 89 V HA 0.530 4.659 4.120 0.014 0.000 0.291 89 V C -0.067 176.048 176.094 0.034 0.000 1.024 89 V CA -0.263 62.060 62.300 0.039 0.000 0.861 89 V CB 1.261 33.111 31.823 0.046 0.000 0.985 89 V HN 1.076 nan 8.190 nan 0.000 0.436 90 E N 3.241 123.450 120.200 0.014 0.000 2.183 90 E HA 0.251 4.610 4.350 0.014 0.000 0.271 90 E C -1.167 175.439 176.600 0.009 0.000 0.919 90 E CA -0.705 55.702 56.400 0.012 0.000 0.781 90 E CB 1.509 31.207 29.700 -0.003 0.000 1.140 90 E HN 0.728 nan 8.360 nan 0.000 0.402 91 D N 4.612 125.020 120.400 0.014 0.000 2.365 91 D HA 0.038 4.687 4.640 0.014 0.000 0.237 91 D C 0.776 177.079 176.300 0.005 0.000 1.190 91 D CA -0.196 53.811 54.000 0.011 0.000 0.867 91 D CB 1.357 42.167 40.800 0.016 0.000 1.050 91 D HN 0.242 nan 8.370 nan 0.000 0.491 92 V N 3.560 123.474 119.914 0.000 0.000 2.427 92 V HA -0.204 3.925 4.120 0.014 0.000 0.248 92 V C 2.571 178.664 176.094 -0.002 0.000 1.051 92 V CA 2.025 64.323 62.300 -0.004 0.000 1.048 92 V CB -0.673 31.145 31.823 -0.009 0.000 0.666 92 V HN 0.704 nan 8.190 nan 0.000 0.456 93 T N -0.373 114.182 114.554 0.001 0.000 2.720 93 T HA -0.148 4.210 4.350 0.014 0.000 0.268 93 T C 1.591 176.293 174.700 0.002 0.000 1.037 93 T CA 1.663 63.765 62.100 0.002 0.000 1.144 93 T CB -0.184 68.686 68.868 0.004 0.000 0.864 93 T HN 0.438 nan 8.240 nan 0.000 0.444 94 L N -0.072 121.153 121.223 0.004 0.000 2.529 94 L HA 0.332 4.681 4.340 0.014 0.000 0.223 94 L C 1.891 178.764 176.870 0.004 0.000 1.113 94 L CA 0.368 55.211 54.840 0.005 0.000 0.861 94 L CB -0.395 41.669 42.059 0.008 0.000 1.012 94 L HN 0.512 nan 8.230 nan 0.000 0.461 95 G N 0.654 109.456 108.800 0.002 0.000 2.249 95 G HA2 -0.233 3.736 3.960 0.014 0.000 0.273 95 G HA3 -0.233 3.736 3.960 0.014 0.000 0.273 95 G C 0.025 174.928 174.900 0.006 0.000 1.036 95 G CA 0.112 45.212 45.100 0.000 0.000 0.824 95 G HN 0.328 nan 8.290 nan 0.000 0.504 96 Q N -0.609 119.199 119.800 0.013 0.000 2.365 96 Q HA 0.561 4.910 4.340 0.014 0.000 0.269 96 Q C 0.532 176.552 176.000 0.034 0.000 1.061 96 Q CA -1.060 54.758 55.803 0.024 0.000 0.816 96 Q CB 1.623 30.376 28.738 0.025 0.000 1.325 96 Q HN 0.212 nan 8.270 nan 0.000 0.446 97 I N 2.315 122.918 120.570 0.055 0.000 2.588 97 I HA -0.013 4.165 4.170 0.014 0.000 0.283 97 I C 1.401 177.559 176.117 0.069 0.000 1.119 97 I CA 0.303 61.650 61.300 0.078 0.000 1.419 97 I CB 0.480 38.571 38.000 0.150 0.000 1.394 97 I HN 0.547 nan 8.210 nan 0.000 0.562 98 V N 2.201 122.153 119.914 0.063 0.000 3.548 98 V HA 0.720 4.849 4.120 0.014 0.000 0.279 98 V C 0.381 176.509 176.094 0.057 0.000 1.446 98 V CA 0.298 62.629 62.300 0.051 0.000 1.023 98 V CB 0.322 32.169 31.823 0.040 0.000 0.820 98 V HN 0.794 nan 8.190 nan 0.000 0.438 99 A N -0.583 122.284 122.820 0.078 0.000 2.604 99 A HA 0.816 5.145 4.320 0.014 0.000 0.295 99 A C -0.652 177.006 177.584 0.124 0.000 1.067 99 A CA 0.230 52.317 52.037 0.084 0.000 0.683 99 A CB 1.765 20.811 19.000 0.077 0.000 1.281 99 A HN 0.401 nan 8.150 nan 0.000 0.407 100 T N -0.579 114.055 114.554 0.133 0.000 2.894 100 T HA 0.840 5.199 4.350 0.014 0.000 0.309 100 T C -1.154 173.637 174.700 0.152 0.000 1.208 100 T CA 0.414 62.625 62.100 0.186 0.000 1.016 100 T CB 1.444 70.503 68.868 0.319 0.000 1.192 100 T HN 2.422 nan 8.240 nan 0.000 0.491 101 A N 2.075 124.993 122.820 0.163 0.000 2.604 101 A HA 0.771 5.100 4.320 0.014 0.000 0.295 101 A C -0.773 176.900 177.584 0.148 0.000 1.067 101 A CA -0.693 51.426 52.037 0.136 0.000 0.683 101 A CB 1.892 20.960 19.000 0.113 0.000 1.281 101 A HN 0.748 nan 8.150 nan 0.000 0.407 102 T N 1.503 116.130 114.554 0.121 0.000 2.824 102 T HA 0.542 4.901 4.350 0.014 0.000 0.282 102 T C -0.998 173.734 174.700 0.054 0.000 0.993 102 T CA -0.257 61.915 62.100 0.120 0.000 0.967 102 T CB 1.129 70.081 68.868 0.139 0.000 0.960 102 T HN 0.837 nan 8.240 nan 0.000 0.441 103 L N 4.973 126.221 121.223 0.042 0.000 2.282 103 L HA 0.690 5.039 4.340 0.014 0.000 0.288 103 L C -1.183 175.668 176.870 -0.033 0.000 1.033 103 L CA -0.337 54.488 54.840 -0.024 0.000 0.807 103 L CB 0.361 42.363 42.059 -0.096 0.000 1.209 103 L HN 0.613 nan 8.230 nan 0.000 0.423 104 I N 5.801 126.289 120.570 -0.137 0.000 2.441 104 I HA 0.387 4.565 4.170 0.014 0.000 0.295 104 I C -0.604 175.381 176.117 -0.220 0.000 0.994 104 I CA -0.721 60.407 61.300 -0.288 0.000 1.144 104 I CB 1.794 39.538 38.000 -0.427 0.000 1.314 104 I HN 0.398 nan 8.210 nan 0.000 0.445 105 I N 5.162 125.607 120.570 -0.208 0.000 2.315 105 I HA 0.296 4.475 4.170 0.014 0.000 0.291 105 I C 0.097 176.033 176.117 -0.302 0.000 1.006 105 I CA -0.238 60.923 61.300 -0.231 0.000 1.265 105 I CB 1.049 38.947 38.000 -0.169 0.000 1.387 105 I HN 0.672 nan 8.210 nan 0.000 0.475 106 E N 5.606 125.622 120.200 -0.307 0.000 2.171 106 E HA 0.361 4.720 4.350 0.014 0.000 0.271 106 E C -1.111 175.295 176.600 -0.323 0.000 0.916 106 E CA -0.674 55.590 56.400 -0.226 0.000 0.774 106 E CB 1.020 30.644 29.700 -0.127 0.000 1.128 106 E HN 0.501 nan 8.360 nan 0.000 0.403 107 H N 2.855 121.883 119.070 -0.070 0.000 2.502 107 H HA 0.345 4.905 4.556 0.007 0.000 0.327 107 H C -0.225 175.011 175.328 -0.154 0.000 1.099 107 H CA -0.423 55.564 56.048 -0.103 0.000 1.323 107 H CB 0.912 30.595 29.762 -0.130 0.000 1.450 107 H HN 0.179 nan 8.280 nan 0.000 0.502 108 K N 1.927 122.293 120.400 -0.056 0.000 2.352 108 K HA 0.260 4.589 4.320 0.014 0.000 0.240 108 K C -0.148 176.312 176.600 -0.233 0.000 1.017 108 K CA -0.679 55.549 56.287 -0.098 0.000 0.851 108 K CB 1.153 33.695 32.500 0.072 0.000 1.261 108 K HN 0.407 nan 8.250 nan 0.000 0.451 109 F N 0.376 120.366 119.950 0.067 0.000 2.582 109 F HA 0.201 4.734 4.527 0.010 0.000 0.290 109 F C 1.340 177.142 175.800 0.003 0.000 1.115 109 F CA -0.342 57.679 58.000 0.034 0.000 1.445 109 F CB -0.103 38.911 39.000 0.023 0.000 1.126 109 F HN 0.420 nan 8.300 nan 0.000 0.574 110 I N -1.954 118.707 120.570 0.151 0.000 3.138 110 I HA 0.054 4.232 4.170 0.014 0.000 0.288 110 I C 0.607 176.704 176.117 -0.033 0.000 1.148 110 I CA -0.445 60.853 61.300 -0.003 0.000 1.315 110 I CB 0.015 37.983 38.000 -0.053 0.000 1.426 110 I HN 0.234 nan 8.210 nan 0.000 0.615 111 H N 1.450 120.432 119.070 -0.146 0.000 2.626 111 H HA -0.183 4.378 4.556 0.008 0.000 0.317 111 H C 0.764 176.004 175.328 -0.147 0.000 1.140 111 H CA 0.894 56.798 56.048 -0.241 0.000 1.134 111 H CB -1.525 27.883 29.762 -0.591 0.000 1.486 111 H HN 0.957 nan 8.280 nan 0.000 0.417 112 S N -1.320 114.378 115.700 -0.004 0.000 3.697 112 S HA -0.243 4.236 4.470 0.014 0.000 0.388 112 S C 0.751 175.382 174.600 0.051 0.000 0.941 112 S CA 0.794 59.008 58.200 0.024 0.000 1.247 112 S CB -1.881 61.328 63.200 0.014 0.000 0.904 112 S HN 0.947 nan 8.310 nan 0.000 0.518 113 C N -0.833 118.516 119.300 0.083 0.000 4.056 113 C HA -0.038 4.431 4.460 0.014 0.000 0.302 113 C C 1.391 176.418 174.990 0.061 0.000 1.356 113 C CA 0.462 59.532 59.018 0.087 0.000 2.074 113 C CB -2.936 24.871 27.740 0.111 0.000 1.328 113 C HN 1.508 nan 8.230 nan 0.000 0.684 114 A N 0.722 123.575 122.820 0.055 0.000 2.327 114 A HA 0.585 4.914 4.320 0.014 0.000 0.255 114 A C 0.350 177.995 177.584 0.100 0.000 1.099 114 A CA 0.126 52.211 52.037 0.079 0.000 0.801 114 A CB 0.453 19.464 19.000 0.018 0.000 1.062 114 A HN 0.696 nan 8.150 nan 0.000 0.496 115 K N -0.133 120.324 120.400 0.095 0.000 2.203 115 K HA 0.601 4.930 4.320 0.014 0.000 0.251 115 K C -0.685 175.912 176.600 -0.005 0.000 0.944 115 K CA -0.723 55.534 56.287 -0.051 0.000 0.829 115 K CB 1.893 34.307 32.500 -0.142 0.000 1.125 115 K HN 0.776 nan 8.250 nan 0.000 0.430 116 R N -0.829 119.591 120.500 -0.133 0.000 2.771 116 R HA 0.574 4.922 4.340 0.014 0.000 0.274 116 R C -0.644 175.519 176.300 -0.229 0.000 0.987 116 R CA -0.817 55.135 56.100 -0.246 0.000 0.908 116 R CB 1.101 31.222 30.300 -0.298 0.000 1.213 116 R HN 0.643 nan 8.270 nan 0.000 0.468 117 G N 1.613 110.274 108.800 -0.232 0.000 2.410 117 G HA2 0.618 4.587 3.960 0.014 0.000 0.330 117 G HA3 0.618 4.587 3.960 0.014 0.000 0.330 117 G C -0.879 173.931 174.900 -0.150 0.000 1.142 117 G CA -1.020 43.969 45.100 -0.184 0.000 0.902 117 G HN 0.390 nan 8.290 nan 0.000 0.491 118 R N 0.596 121.015 120.500 -0.135 0.000 2.561 118 R HA 0.424 4.772 4.340 0.014 0.000 0.297 118 R C -1.315 174.927 176.300 -0.097 0.000 0.969 118 R CA -0.718 55.315 56.100 -0.113 0.000 0.879 118 R CB 2.544 32.777 30.300 -0.112 0.000 1.178 118 R HN 0.319 nan 8.270 nan 0.000 0.445 119 V N 3.571 123.426 119.914 -0.098 0.000 2.370 119 V HA 0.305 4.433 4.120 0.014 0.000 0.279 119 V C 0.046 176.088 176.094 -0.086 0.000 1.029 119 V CA -0.378 61.871 62.300 -0.085 0.000 0.870 119 V CB 1.478 33.234 31.823 -0.111 0.000 0.984 119 V HN 0.606 nan 8.190 nan 0.000 0.451 120 E N 2.430 122.615 120.200 -0.026 0.000 2.343 120 E HA 0.368 4.727 4.350 0.014 0.000 0.270 120 E C -0.870 175.758 176.600 0.047 0.000 0.895 120 E CA -0.610 55.791 56.400 0.001 0.000 0.767 120 E CB 1.892 31.606 29.700 0.024 0.000 1.248 120 E HN 0.712 nan 8.360 nan 0.000 0.440 121 D N 0.216 120.646 120.400 0.050 0.000 2.705 121 D HA -0.125 4.524 4.640 0.014 0.000 0.240 121 D C -0.522 175.824 176.300 0.076 0.000 1.137 121 D CA 0.559 54.598 54.000 0.065 0.000 0.677 121 D CB -1.527 39.324 40.800 0.084 0.000 1.049 121 D HN 0.045 nan 8.370 nan 0.000 0.427 122 V N 0.499 120.461 119.914 0.080 0.000 2.385 122 V HA 0.518 4.647 4.120 0.014 0.000 0.269 122 V C 0.634 176.760 176.094 0.052 0.000 1.043 122 V CA -0.466 61.890 62.300 0.094 0.000 0.906 122 V CB 1.879 33.799 31.823 0.162 0.000 0.995 122 V HN 0.177 nan 8.190 nan 0.000 0.467 123 V N 6.312 126.250 119.914 0.039 0.000 2.817 123 V HA 0.547 4.675 4.120 0.014 0.000 0.303 123 V C -0.913 175.187 176.094 0.011 0.000 1.151 123 V CA -0.310 61.992 62.300 0.003 0.000 0.929 123 V CB 2.562 34.380 31.823 -0.008 0.000 1.030 123 V HN 0.554 nan 8.190 nan 0.000 0.427 124 V N 5.271 125.178 119.914 -0.013 0.000 2.427 124 V HA 0.474 4.602 4.120 0.014 0.000 0.286 124 V C 0.751 176.842 176.094 -0.005 0.000 1.034 124 V CA -0.251 62.051 62.300 0.002 0.000 0.893 124 V CB 1.736 33.558 31.823 -0.001 0.000 0.982 124 V HN 1.003 nan 8.190 nan 0.000 0.452 125 S N 2.850 118.556 115.700 0.009 0.000 2.563 125 S HA -0.059 4.420 4.470 0.014 0.000 0.294 125 S C 1.425 176.025 174.600 0.000 0.000 1.279 125 S CA 0.095 58.298 58.200 0.005 0.000 1.069 125 S CB 0.190 63.399 63.200 0.015 0.000 0.828 125 S HN 0.996 nan 8.310 nan 0.000 0.497 126 D N 3.745 124.142 120.400 -0.005 0.000 2.218 126 D HA -0.190 4.458 4.640 0.014 0.000 0.204 126 D C 1.406 177.705 176.300 -0.002 0.000 0.976 126 D CA 1.064 55.059 54.000 -0.009 0.000 0.853 126 D CB -0.211 40.582 40.800 -0.011 0.000 0.939 126 D HN 0.802 nan 8.370 nan 0.000 0.481 127 E N 0.751 120.953 120.200 0.003 0.000 2.418 127 E HA -0.112 4.247 4.350 0.014 0.000 0.197 127 E C 0.926 177.534 176.600 0.012 0.000 1.026 127 E CA 0.335 56.739 56.400 0.007 0.000 0.862 127 E CB -0.654 29.051 29.700 0.009 0.000 0.799 127 E HN 0.308 nan 8.360 nan 0.000 0.518 128 C N 1.482 120.791 119.300 0.014 0.000 3.000 128 C HA 0.407 4.876 4.460 0.014 0.000 0.286 128 C C 0.839 175.843 174.990 0.024 0.000 1.343 128 C CA -0.716 58.315 59.018 0.023 0.000 1.742 128 C CB -1.049 26.709 27.740 0.030 0.000 2.200 128 C HN 0.189 nan 8.230 nan 0.000 0.621 129 R N 0.443 120.949 120.500 0.010 0.000 2.582 129 R HA 0.443 4.791 4.340 0.014 0.000 0.271 129 R C 1.365 177.674 176.300 0.014 0.000 1.078 129 R CA 1.012 57.114 56.100 0.002 0.000 1.127 129 R CB 0.212 30.498 30.300 -0.023 0.000 1.038 129 R HN 0.421 nan 8.270 nan 0.000 0.500 130 G N 1.121 109.933 108.800 0.020 0.000 2.162 130 G HA2 -0.259 3.710 3.960 0.014 0.000 0.260 130 G HA3 -0.259 3.710 3.960 0.014 0.000 0.260 130 G C 0.552 175.486 174.900 0.056 0.000 0.976 130 G CA 0.086 45.206 45.100 0.032 0.000 0.655 130 G HN 0.475 nan 8.290 nan 0.000 0.533 131 K N 0.230 120.672 120.400 0.070 0.000 2.387 131 K HA 0.243 4.571 4.320 0.014 0.000 0.198 131 K C 1.401 178.088 176.600 0.145 0.000 1.022 131 K CA 0.597 56.939 56.287 0.092 0.000 1.128 131 K CB 0.196 32.741 32.500 0.075 0.000 0.853 131 K HN 0.743 nan 8.250 nan 0.000 0.523 132 Q N -0.418 119.483 119.800 0.169 0.000 2.465 132 Q HA -0.186 4.162 4.340 0.014 0.000 0.248 132 Q C 0.843 177.044 176.000 0.335 0.000 0.819 132 Q CA 0.530 56.494 55.803 0.267 0.000 1.219 132 Q CB -2.113 26.848 28.738 0.373 0.000 1.472 132 Q HN 0.277 nan 8.270 nan 0.000 0.630 133 L N -1.139 120.218 121.223 0.223 0.000 2.179 133 L HA -0.015 4.334 4.340 0.014 0.000 0.208 133 L C 2.315 179.316 176.870 0.218 0.000 1.096 133 L CA 1.356 56.312 54.840 0.193 0.000 0.779 133 L CB -0.403 41.728 42.059 0.120 0.000 0.922 133 L HN 0.389 nan 8.230 nan 0.000 0.443 134 G N 0.365 109.301 108.800 0.227 0.000 2.402 134 G HA2 -0.203 3.766 3.960 0.014 0.000 0.216 134 G HA3 -0.203 3.766 3.960 0.014 0.000 0.216 134 G C 1.680 176.883 174.900 0.504 0.000 1.162 134 G CA 0.337 45.615 45.100 0.298 0.000 0.777 134 G HN 0.264 nan 8.290 nan 0.000 0.539 135 K N -0.401 120.329 120.400 0.550 0.000 2.097 135 K HA -0.004 4.325 4.320 0.014 0.000 0.206 135 K C 2.358 179.320 176.600 0.603 0.000 1.049 135 K CA 0.894 57.509 56.287 0.548 0.000 0.933 135 K CB -0.277 32.362 32.500 0.233 0.000 0.717 135 K HN 0.266 nan 8.250 nan 0.000 0.442 136 L N 1.526 123.114 121.223 0.609 0.000 2.017 136 L HA -0.149 4.200 4.340 0.014 0.000 0.208 136 L C 1.937 178.971 176.870 0.273 0.000 1.073 136 L CA 1.518 56.644 54.840 0.476 0.000 0.745 136 L CB -0.372 41.828 42.059 0.235 0.000 0.894 136 L HN 0.111 nan 8.230 nan 0.000 0.432 137 L N -1.466 119.870 121.223 0.188 0.000 2.017 137 L HA -0.227 4.121 4.340 0.014 0.000 0.208 137 L C 2.501 179.390 176.870 0.032 0.000 1.073 137 L CA 0.810 55.717 54.840 0.112 0.000 0.745 137 L CB -0.610 41.519 42.059 0.117 0.000 0.894 137 L HN 0.298 nan 8.230 nan 0.000 0.432 138 L N -0.782 120.379 121.223 -0.104 0.000 2.017 138 L HA -0.236 4.112 4.340 0.014 0.000 0.208 138 L C 2.776 179.400 176.870 -0.410 0.000 1.073 138 L CA 1.853 56.415 54.840 -0.463 0.000 0.745 138 L CB -1.053 40.230 42.059 -1.292 0.000 0.894 138 L HN 0.295 nan 8.230 nan 0.000 0.432 139 S N -1.165 114.415 115.700 -0.199 0.000 2.368 139 S HA -0.162 4.317 4.470 0.014 0.000 0.225 139 S C 1.935 176.678 174.600 0.239 0.000 1.030 139 S CA 1.921 60.214 58.200 0.155 0.000 0.999 139 S CB -0.005 63.495 63.200 0.500 0.000 0.844 139 S HN 0.486 nan 8.310 nan 0.000 0.459 140 T N 2.808 117.537 114.554 0.292 0.000 2.708 140 T HA 0.020 4.378 4.350 0.014 0.000 0.266 140 T C 1.755 176.510 174.700 0.092 0.000 1.037 140 T CA 1.419 63.657 62.100 0.230 0.000 1.146 140 T CB -0.388 68.560 68.868 0.132 0.000 0.865 140 T HN 0.307 nan 8.240 nan 0.000 0.435 141 L N 0.621 121.867 121.223 0.039 0.000 2.093 141 L HA -0.082 4.267 4.340 0.014 0.000 0.208 141 L C 2.915 179.763 176.870 -0.038 0.000 1.085 141 L CA 1.100 55.925 54.840 -0.025 0.000 0.755 141 L CB -1.054 40.995 42.059 -0.016 0.000 0.904 141 L HN 0.300 nan 8.230 nan 0.000 0.435 142 T N 0.476 115.032 114.554 0.002 0.000 2.708 142 T HA -0.155 4.204 4.350 0.014 0.000 0.266 142 T C 1.987 176.664 174.700 -0.038 0.000 1.037 142 T CA 1.230 63.334 62.100 0.006 0.000 1.146 142 T CB -0.233 68.673 68.868 0.063 0.000 0.865 142 T HN 0.191 nan 8.240 nan 0.000 0.435 143 L N 0.391 121.614 121.223 -0.000 0.000 2.093 143 L HA -0.026 4.323 4.340 0.014 0.000 0.208 143 L C 2.437 179.285 176.870 -0.037 0.000 1.085 143 L CA 0.596 55.434 54.840 -0.004 0.000 0.755 143 L CB -0.533 41.565 42.059 0.065 0.000 0.904 143 L HN 0.218 nan 8.230 nan 0.000 0.435 144 L N 0.001 121.187 121.223 -0.061 0.000 2.046 144 L HA -0.195 4.153 4.340 0.014 0.000 0.208 144 L C 2.816 179.561 176.870 -0.207 0.000 1.077 144 L CA 2.171 56.923 54.840 -0.146 0.000 0.747 144 L CB -0.603 41.324 42.059 -0.221 0.000 0.896 144 L HN 0.361 nan 8.230 nan 0.000 0.432 145 S N -0.911 114.672 115.700 -0.195 0.000 2.368 145 S HA -0.295 4.184 4.470 0.014 0.000 0.225 145 S C 2.151 176.658 174.600 -0.154 0.000 1.030 145 S CA 1.414 59.493 58.200 -0.201 0.000 0.999 145 S CB -0.642 62.452 63.200 -0.175 0.000 0.844 145 S HN 0.556 nan 8.310 nan 0.000 0.459 146 K N 1.626 121.953 120.400 -0.122 0.000 2.009 146 K HA -0.144 4.185 4.320 0.014 0.000 0.210 146 K C 2.397 178.950 176.600 -0.079 0.000 1.049 146 K CA 1.693 57.924 56.287 -0.095 0.000 0.929 146 K CB -0.308 32.145 32.500 -0.079 0.000 0.714 146 K HN 0.464 nan 8.250 nan 0.000 0.440 147 K N 0.569 120.922 120.400 -0.079 0.000 2.063 147 K HA -0.127 4.201 4.320 0.014 0.000 0.208 147 K C 1.589 178.146 176.600 -0.073 0.000 1.048 147 K CA 1.455 57.704 56.287 -0.064 0.000 0.928 147 K CB -0.081 32.384 32.500 -0.059 0.000 0.713 147 K HN 0.216 nan 8.250 nan 0.000 0.442 148 L N 1.099 122.253 121.223 -0.114 0.000 2.675 148 L HA 0.051 4.399 4.340 0.014 0.000 0.239 148 L C -0.302 176.525 176.870 -0.072 0.000 1.151 148 L CA 0.306 55.080 54.840 -0.109 0.000 0.905 148 L CB -0.754 41.190 42.059 -0.193 0.000 1.057 148 L HN 0.377 nan 8.230 nan 0.000 0.435 149 N N -2.557 116.107 118.700 -0.060 0.000 2.741 149 N HA -0.178 4.571 4.740 0.014 0.000 0.250 149 N C 0.117 175.611 175.510 -0.027 0.000 1.115 149 N CA 0.222 53.253 53.050 -0.032 0.000 0.724 149 N CB -1.778 36.705 38.487 -0.007 0.000 1.090 149 N HN 0.305 nan 8.380 nan 0.000 0.558 150 C N 0.723 119.981 119.300 -0.072 0.000 2.634 150 C HA -0.024 4.444 4.460 0.014 0.000 0.417 150 C C 2.189 177.152 174.990 -0.046 0.000 1.334 150 C CA 0.186 59.152 59.018 -0.087 0.000 1.829 150 C CB -0.923 26.715 27.740 -0.171 0.000 2.665 150 C HN 0.550 nan 8.230 nan 0.000 0.614 151 Y N 1.396 121.622 120.300 -0.123 0.000 2.517 151 Y HA 0.217 4.774 4.550 0.012 0.000 0.281 151 Y C 0.681 176.490 175.900 -0.152 0.000 1.125 151 Y CA 0.412 58.427 58.100 -0.141 0.000 1.283 151 Y CB -0.231 38.120 38.460 -0.181 0.000 1.042 151 Y HN 0.728 nan 8.280 nan 0.000 0.547 152 K N 0.090 120.092 120.400 -0.665 0.000 2.615 152 K HA 0.567 4.896 4.320 0.014 0.000 0.291 152 K C -2.125 174.226 176.600 -0.415 0.000 1.017 152 K CA -0.995 54.964 56.287 -0.546 0.000 0.882 152 K CB 1.764 33.863 32.500 -0.668 0.000 1.522 152 K HN 0.203 nan 8.250 nan 0.000 0.412 153 I N 1.207 121.606 120.570 -0.285 0.000 2.722 153 I HA 0.513 4.691 4.170 0.014 0.000 0.295 153 I C -1.493 174.613 176.117 -0.019 0.000 1.161 153 I CA -0.189 61.018 61.300 -0.154 0.000 1.032 153 I CB 2.485 40.428 38.000 -0.095 0.000 1.244 153 I HN 0.996 nan 8.210 nan 0.000 0.421 154 T N 4.734 119.284 114.554 -0.006 0.000 2.865 154 T HA 0.868 5.226 4.350 0.014 0.000 0.294 154 T C -0.957 173.680 174.700 -0.105 0.000 1.119 154 T CA -0.699 61.396 62.100 -0.008 0.000 1.007 154 T CB 1.973 70.793 68.868 -0.080 0.000 1.225 154 T HN 0.802 nan 8.240 nan 0.000 0.515 155 L N -2.255 118.836 121.223 -0.221 0.000 2.940 155 L HA 0.970 5.318 4.340 0.014 0.000 0.270 155 L C -1.686 174.932 176.870 -0.421 0.000 1.030 155 L CA -1.118 53.505 54.840 -0.363 0.000 0.928 155 L CB 1.125 42.835 42.059 -0.581 0.000 1.506 155 L HN 0.685 nan 8.230 nan 0.000 0.405 156 E N 0.157 120.078 120.200 -0.466 0.000 2.256 156 E HA 0.850 5.209 4.350 0.014 0.000 0.267 156 E C -1.055 175.336 176.600 -0.348 0.000 0.892 156 E CA -0.251 55.844 56.400 -0.508 0.000 0.775 156 E CB 2.127 31.280 29.700 -0.912 0.000 1.207 156 E HN 1.025 nan 8.360 nan 0.000 0.420 157 C N 0.156 119.323 119.300 -0.221 0.000 3.285 157 C HA 0.590 5.059 4.460 0.014 0.000 0.325 157 C C -0.473 174.521 174.990 0.007 0.000 1.304 157 C CA -1.220 57.762 59.018 -0.061 0.000 1.319 157 C CB -0.176 27.592 27.740 0.046 0.000 1.640 157 C HN 0.770 nan 8.230 nan 0.000 0.477 158 L N 1.919 123.171 121.223 0.049 0.000 2.483 158 L HA 0.228 4.576 4.340 0.014 0.000 0.275 158 L C -1.178 175.728 176.870 0.060 0.000 1.220 158 L CA -0.906 53.965 54.840 0.052 0.000 0.833 158 L CB 0.741 42.828 42.059 0.048 0.000 1.102 158 L HN 0.561 nan 8.230 nan 0.000 0.490 159 P HA -0.194 nan 4.420 nan 0.000 0.218 159 P C 0.898 178.233 177.300 0.057 0.000 1.146 159 P CA 0.963 64.094 63.100 0.051 0.000 0.813 159 P CB 0.175 31.899 31.700 0.039 0.000 0.778 160 Q N -1.185 118.644 119.800 0.050 0.000 2.364 160 Q HA -0.084 4.264 4.340 0.014 0.000 0.209 160 Q C 1.103 177.135 176.000 0.054 0.000 0.977 160 Q CA 1.116 56.943 55.803 0.041 0.000 0.885 160 Q CB -0.746 28.008 28.738 0.026 0.000 0.941 160 Q HN 0.312 nan 8.270 nan 0.000 0.464 161 N N -1.487 117.271 118.700 0.097 0.000 2.205 161 N HA 0.058 4.807 4.740 0.014 0.000 0.201 161 N C 0.973 176.630 175.510 0.244 0.000 1.128 161 N CA 0.052 53.191 53.050 0.149 0.000 0.867 161 N CB 0.532 39.148 38.487 0.215 0.000 0.996 161 N HN 0.012 nan 8.380 nan 0.000 0.503 162 V N 0.545 120.570 119.914 0.184 0.000 2.332 162 V HA -0.181 3.948 4.120 0.014 0.000 0.248 162 V C 2.347 178.533 176.094 0.152 0.000 1.055 162 V CA 2.278 64.688 62.300 0.184 0.000 1.038 162 V CB -1.019 30.865 31.823 0.102 0.000 0.651 162 V HN 0.359 nan 8.190 nan 0.000 0.450 163 G N -1.312 107.545 108.800 0.094 0.000 2.448 163 G HA2 -0.289 3.680 3.960 0.014 0.000 0.219 163 G HA3 -0.289 3.680 3.960 0.014 0.000 0.219 163 G C 1.469 176.374 174.900 0.007 0.000 1.127 163 G CA 0.809 45.931 45.100 0.037 0.000 0.766 163 G HN 0.494 nan 8.290 nan 0.000 0.552 164 F N 0.870 120.744 119.950 -0.127 0.000 2.060 164 F HA -0.002 4.534 4.527 0.015 0.000 0.295 164 F C 2.407 178.055 175.800 -0.252 0.000 1.120 164 F CA 1.023 58.871 58.000 -0.254 0.000 1.205 164 F CB -0.351 38.423 39.000 -0.377 0.000 0.986 164 F HN 0.185 nan 8.300 nan 0.000 0.470 165 Y N 0.592 120.889 120.300 -0.005 0.000 2.352 165 Y HA -0.103 4.455 4.550 0.014 0.000 0.292 165 Y C 2.299 178.194 175.900 -0.008 0.000 1.136 165 Y CA 1.270 59.361 58.100 -0.014 0.000 1.227 165 Y CB -0.838 37.576 38.460 -0.076 0.000 0.991 165 Y HN 0.043 nan 8.280 nan 0.000 0.545 166 K N 0.551 120.976 120.400 0.041 0.000 2.218 166 K HA -0.206 4.123 4.320 0.014 0.000 0.205 166 K C 1.758 178.235 176.600 -0.205 0.000 1.046 166 K CA 1.427 57.701 56.287 -0.021 0.000 0.933 166 K CB -0.140 32.339 32.500 -0.035 0.000 0.728 166 K HN 0.337 nan 8.250 nan 0.000 0.454 167 K N -0.183 119.895 120.400 -0.536 0.000 2.280 167 K HA -0.113 4.216 4.320 0.014 0.000 0.202 167 K C 0.937 177.037 176.600 -0.833 0.000 1.047 167 K CA 1.043 56.845 56.287 -0.808 0.000 0.942 167 K CB 0.012 31.797 32.500 -1.191 0.000 0.739 167 K HN 0.158 nan 8.250 nan 0.000 0.457 168 F N -0.557 119.365 119.950 -0.047 0.000 2.641 168 F HA 0.303 4.838 4.527 0.014 0.000 0.302 168 F C 1.254 177.036 175.800 -0.030 0.000 1.098 168 F CA -0.106 57.906 58.000 0.020 0.000 1.318 168 F CB 0.564 39.662 39.000 0.163 0.000 1.035 168 F HN 0.075 nan 8.300 nan 0.000 0.551 169 G N -0.724 108.098 108.800 0.036 0.000 2.157 169 G HA2 -0.300 3.669 3.960 0.014 0.000 0.239 169 G HA3 -0.300 3.669 3.960 0.014 0.000 0.239 169 G C -0.069 174.774 174.900 -0.095 0.000 0.982 169 G CA -0.602 44.459 45.100 -0.065 0.000 0.650 169 G HN 0.330 nan 8.290 nan 0.000 0.527 170 Y N 1.772 122.093 120.300 0.035 0.000 2.346 170 Y HA 0.494 5.054 4.550 0.016 0.000 0.330 170 Y C 1.322 177.226 175.900 0.007 0.000 1.178 170 Y CA 0.801 58.917 58.100 0.026 0.000 1.331 170 Y CB 1.252 39.758 38.460 0.076 0.000 1.253 170 Y HN 0.312 nan 8.280 nan 0.000 0.529 171 T N -1.404 113.231 114.554 0.134 0.000 2.907 171 T HA 0.575 4.934 4.350 0.014 0.000 0.292 171 T C -0.922 173.817 174.700 0.066 0.000 1.043 171 T CA -1.076 61.070 62.100 0.077 0.000 1.003 171 T CB 1.119 70.003 68.868 0.027 0.000 1.084 171 T HN 0.299 nan 8.240 nan 0.000 0.483 172 V N 3.012 122.954 119.914 0.047 0.000 2.485 172 V HA 0.327 4.455 4.120 0.014 0.000 0.287 172 V C 1.108 177.216 176.094 0.023 0.000 1.022 172 V CA -0.123 62.196 62.300 0.031 0.000 1.067 172 V CB 0.652 32.492 31.823 0.029 0.000 0.967 172 V HN 1.117 nan 8.190 nan 0.000 0.479 173 S N 4.027 119.737 115.700 0.017 0.000 2.632 173 S HA 0.185 4.663 4.470 0.014 0.000 0.267 173 S C 1.085 175.697 174.600 0.021 0.000 1.276 173 S CA -0.524 57.686 58.200 0.017 0.000 0.998 173 S CB 1.073 64.280 63.200 0.012 0.000 0.953 173 S HN 0.745 nan 8.310 nan 0.000 0.547 174 E N 1.308 121.522 120.200 0.023 0.000 2.274 174 E HA 0.019 4.378 4.350 0.014 0.000 0.194 174 E C 0.130 176.748 176.600 0.031 0.000 0.996 174 E CA 0.586 57.001 56.400 0.025 0.000 0.840 174 E CB -0.138 29.576 29.700 0.024 0.000 0.772 174 E HN 0.703 nan 8.360 nan 0.000 0.491 175 E N 1.859 122.080 120.200 0.036 0.000 2.392 175 E HA 0.062 4.421 4.350 0.014 0.000 0.264 175 E C 0.048 176.683 176.600 0.058 0.000 1.024 175 E CA -0.174 56.253 56.400 0.046 0.000 0.903 175 E CB 0.455 30.186 29.700 0.051 0.000 0.963 175 E HN 0.011 nan 8.360 nan 0.000 0.432 176 N N 1.659 120.396 118.700 0.062 0.000 2.530 176 N HA 0.063 4.812 4.740 0.014 0.000 0.277 176 N C -0.981 174.611 175.510 0.137 0.000 1.168 176 N CA -0.118 52.980 53.050 0.081 0.000 0.979 176 N CB 0.541 39.058 38.487 0.050 0.000 1.141 176 N HN 0.393 nan 8.380 nan 0.000 0.459 177 Y N 1.942 122.238 120.300 -0.007 0.000 2.326 177 Y HA 0.391 4.950 4.550 0.014 0.000 0.337 177 Y C -0.432 175.459 175.900 -0.015 0.000 1.023 177 Y CA -0.446 57.646 58.100 -0.013 0.000 1.143 177 Y CB 0.566 39.015 38.460 -0.018 0.000 1.183 177 Y HN 0.363 nan 8.280 nan 0.000 0.485 178 M N 6.432 125.849 119.600 -0.305 0.000 2.465 178 M HA 0.473 4.962 4.480 0.014 0.000 0.316 178 M C -1.439 174.575 176.300 -0.477 0.000 1.121 178 M CA -0.752 54.359 55.300 -0.316 0.000 0.934 178 M CB 2.060 34.573 32.600 -0.145 0.000 1.692 178 M HN 0.771 nan 8.290 nan 0.000 0.444 179 C N 2.331 121.405 119.300 -0.377 0.000 2.783 179 C HA 0.672 5.141 4.460 0.014 0.000 0.312 179 C C -1.078 173.746 174.990 -0.277 0.000 1.182 179 C CA -0.587 58.210 59.018 -0.368 0.000 1.432 179 C CB 2.138 29.628 27.740 -0.417 0.000 1.933 179 C HN 1.053 nan 8.230 nan 0.000 0.473 180 R N 4.324 124.629 120.500 -0.326 0.000 2.360 180 R HA 0.531 4.880 4.340 0.014 0.000 0.318 180 R C -0.562 175.388 176.300 -0.583 0.000 0.950 180 R CA -0.444 55.411 56.100 -0.408 0.000 0.837 180 R CB 0.588 30.617 30.300 -0.452 0.000 1.165 180 R HN 0.755 nan 8.270 nan 0.000 0.458 181 R N 4.570 124.833 120.500 -0.394 0.000 2.202 181 R HA 0.150 4.499 4.340 0.014 0.000 0.334 181 R C -0.035 176.118 176.300 -0.244 0.000 1.036 181 R CA -0.231 55.695 56.100 -0.290 0.000 0.878 181 R CB 0.575 30.797 30.300 -0.129 0.000 1.067 181 R HN 0.613 nan 8.270 nan 0.000 0.457 182 F N 1.445 121.395 119.950 -0.000 0.000 2.789 182 F HA 0.090 4.625 4.527 0.014 0.000 0.300 182 F C 1.815 177.618 175.800 0.004 0.000 1.132 182 F CA 0.391 58.392 58.000 0.002 0.000 1.404 182 F CB -0.043 38.961 39.000 0.006 0.000 1.114 182 F HN 0.305 nan 8.300 nan 0.000 0.584 183 L N -1.129 120.180 121.223 0.144 0.000 2.416 183 L HA 0.119 4.468 4.340 0.014 0.000 0.216 183 L C 0.849 177.754 176.870 0.057 0.000 1.098 183 L CA 0.554 55.450 54.840 0.093 0.000 0.840 183 L CB -0.043 42.059 42.059 0.071 0.000 0.981 183 L HN -0.041 nan 8.230 nan 0.000 0.462 184 K N 0.000 120.423 120.400 0.039 0.000 2.780 184 K HA 0.000 4.329 4.320 0.014 0.000 0.191 184 K CA 0.000 56.301 56.287 0.023 0.000 0.838 184 K CB 0.000 32.508 32.500 0.013 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543