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 1lbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDERDALRIS REIAGEVRKA IASMPLRERV KDVGMGKDGT PTKAADRVAE DATA SEQUENCE DAALEILRKE RVTVVTEESG VLGEGDVFVA LDPLDGTFNA TRGIPVYSVS DATA SEQUENCE LCFSYSDKLK DAFFGYVYNL ATGDEYYADS SGAYRNGERI EVSDAEELYC DATA SEQUENCE NAIIYYPDRK FPFKRMRIFG SAATELCFFA DGSFDCFLDI RPGKMLRIYD DATA SEQUENCE AAAGVFIAEK AGGKVTELDG ESLGNKKFDM QERLNIVAAN EKLHPKLLEL DATA SEQUENCE IK 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 D N 2.445 122.842 120.400 -0.005 0.000 2.654 2 D HA 0.389 5.027 4.640 -0.004 0.000 0.255 2 D C 0.279 176.625 176.300 0.077 0.000 1.101 2 D CA -0.212 53.789 54.000 0.002 0.000 1.116 2 D CB 0.638 41.438 40.800 0.001 0.000 1.348 2 D HN 0.685 nan 8.370 nan 0.000 0.609 3 E N -0.619 119.681 120.200 0.167 0.000 2.153 3 E HA -0.151 4.197 4.350 -0.004 0.000 0.194 3 E C 1.780 178.333 176.600 -0.078 0.000 0.988 3 E CA 0.813 57.338 56.400 0.208 0.000 0.811 3 E CB -0.045 29.887 29.700 0.387 0.000 0.746 3 E HN 0.382 nan 8.360 nan 0.000 0.466 4 R N 0.945 121.412 120.500 -0.056 0.000 2.119 4 R HA -0.040 4.297 4.340 -0.004 0.000 0.222 4 R C 1.589 177.747 176.300 -0.236 0.000 1.088 4 R CA 0.911 56.934 56.100 -0.128 0.000 0.984 4 R CB -0.140 30.125 30.300 -0.060 0.000 0.884 4 R HN 0.183 nan 8.270 nan 0.000 0.447 5 D N 1.508 121.780 120.400 -0.213 0.000 2.144 5 D HA -0.073 4.565 4.640 -0.004 0.000 0.200 5 D C 1.879 177.894 176.300 -0.476 0.000 0.978 5 D CA 1.271 55.119 54.000 -0.253 0.000 0.833 5 D CB -0.027 40.678 40.800 -0.158 0.000 0.961 5 D HN 0.208 nan 8.370 nan 0.000 0.470 6 A N 1.127 123.517 122.820 -0.717 0.000 1.933 6 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 6 A C 2.183 178.814 177.584 -1.589 0.000 1.175 6 A CA 0.889 52.053 52.037 -1.455 0.000 0.628 6 A CB -0.587 17.241 19.000 -1.954 0.000 0.814 6 A HN 0.229 nan 8.150 nan 0.000 0.444 7 L N -0.266 120.170 121.223 -1.313 0.000 2.056 7 L HA -0.077 4.261 4.340 -0.004 0.000 0.207 7 L C 2.390 178.947 176.870 -0.521 0.000 1.078 7 L CA 2.268 56.644 54.840 -0.772 0.000 0.749 7 L CB -0.605 41.208 42.059 -0.411 0.000 0.901 7 L HN 0.424 nan 8.230 nan 0.000 0.433 8 R N -0.229 120.022 120.500 -0.416 0.000 2.083 8 R HA -0.178 4.159 4.340 -0.004 0.000 0.237 8 R C 2.315 178.444 176.300 -0.286 0.000 1.137 8 R CA 2.331 58.258 56.100 -0.287 0.000 0.951 8 R CB -0.448 29.721 30.300 -0.219 0.000 0.851 8 R HN 0.496 nan 8.270 nan 0.000 0.434 9 I N 0.138 120.512 120.570 -0.326 0.000 2.315 9 I HA -0.233 3.935 4.170 -0.004 0.000 0.248 9 I C 2.304 178.271 176.117 -0.250 0.000 1.117 9 I CA 1.068 62.229 61.300 -0.230 0.000 1.404 9 I CB -0.143 37.756 38.000 -0.167 0.000 1.071 9 I HN 0.149 nan 8.210 nan 0.000 0.419 10 S N 0.282 115.726 115.700 -0.427 0.000 2.368 10 S HA -0.144 4.324 4.470 -0.004 0.000 0.224 10 S C 2.091 176.314 174.600 -0.627 0.000 1.029 10 S CA 1.162 58.991 58.200 -0.617 0.000 0.988 10 S CB -0.206 62.296 63.200 -1.164 0.000 0.838 10 S HN 0.318 nan 8.310 nan 0.000 0.462 11 R N 1.104 121.290 120.500 -0.522 0.000 2.083 11 R HA -0.108 4.230 4.340 -0.004 0.000 0.237 11 R C 2.330 178.513 176.300 -0.195 0.000 1.137 11 R CA 1.682 57.629 56.100 -0.256 0.000 0.951 11 R CB -0.236 29.964 30.300 -0.167 0.000 0.851 11 R HN 0.547 nan 8.270 nan 0.000 0.434 12 E N 0.200 120.297 120.200 -0.173 0.000 2.077 12 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 12 E C 2.081 178.614 176.600 -0.112 0.000 0.989 12 E CA 1.116 57.442 56.400 -0.123 0.000 0.800 12 E CB -0.203 29.436 29.700 -0.101 0.000 0.746 12 E HN 0.370 nan 8.360 nan 0.000 0.452 13 I N 1.691 122.189 120.570 -0.120 0.000 2.099 13 I HA -0.314 3.854 4.170 -0.004 0.000 0.239 13 I C 2.703 178.771 176.117 -0.082 0.000 1.066 13 I CA 1.146 62.398 61.300 -0.079 0.000 1.324 13 I CB -0.465 37.501 38.000 -0.057 0.000 1.037 13 I HN 0.096 nan 8.210 nan 0.000 0.401 14 A N 0.831 123.573 122.820 -0.131 0.000 1.958 14 A HA -0.238 4.080 4.320 -0.004 0.000 0.221 14 A C 2.358 179.773 177.584 -0.282 0.000 1.178 14 A CA 2.248 54.128 52.037 -0.262 0.000 0.642 14 A CB -1.486 17.196 19.000 -0.530 0.000 0.816 14 A HN 0.543 nan 8.150 nan 0.000 0.453 15 G N -1.165 107.516 108.800 -0.198 0.000 2.404 15 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.215 15 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.215 15 G C 1.498 176.370 174.900 -0.046 0.000 1.174 15 G CA 0.980 46.012 45.100 -0.113 0.000 0.780 15 G HN 0.624 nan 8.290 nan 0.000 0.537 16 E N -0.341 119.834 120.200 -0.041 0.000 2.047 16 E HA -0.071 4.276 4.350 -0.004 0.000 0.191 16 E C 2.784 179.391 176.600 0.011 0.000 0.987 16 E CA 0.888 57.280 56.400 -0.013 0.000 0.799 16 E CB -0.017 29.673 29.700 -0.018 0.000 0.752 16 E HN 0.236 nan 8.360 nan 0.000 0.449 17 V N 1.073 120.997 119.914 0.018 0.000 2.343 17 V HA -0.261 3.857 4.120 -0.004 0.000 0.247 17 V C 2.467 178.619 176.094 0.097 0.000 1.051 17 V CA 1.825 64.160 62.300 0.058 0.000 1.036 17 V CB -0.563 31.309 31.823 0.082 0.000 0.654 17 V HN 0.259 nan 8.190 nan 0.000 0.451 18 R N 0.156 120.722 120.500 0.110 0.000 2.096 18 R HA -0.238 4.100 4.340 -0.004 0.000 0.240 18 R C 2.469 178.839 176.300 0.117 0.000 1.139 18 R CA 2.129 58.331 56.100 0.169 0.000 0.952 18 R CB -0.263 30.159 30.300 0.204 0.000 0.854 18 R HN 0.458 nan 8.270 nan 0.000 0.436 19 K N -0.431 120.012 120.400 0.071 0.000 2.020 19 K HA -0.175 4.143 4.320 -0.004 0.000 0.212 19 K C 2.028 178.659 176.600 0.052 0.000 1.050 19 K CA 1.783 58.102 56.287 0.053 0.000 0.929 19 K CB -0.192 32.326 32.500 0.029 0.000 0.714 19 K HN 0.243 nan 8.250 nan 0.000 0.443 20 A N 1.323 124.171 122.820 0.046 0.000 1.845 20 A HA -0.166 4.151 4.320 -0.004 0.000 0.215 20 A C 2.021 179.632 177.584 0.045 0.000 1.195 20 A CA 1.459 53.518 52.037 0.037 0.000 0.616 20 A CB -0.588 18.428 19.000 0.028 0.000 0.832 20 A HN 0.214 nan 8.150 nan 0.000 0.443 21 I N 0.250 120.859 120.570 0.065 0.000 2.208 21 I HA -0.270 3.898 4.170 -0.004 0.000 0.245 21 I C 2.936 179.097 176.117 0.073 0.000 1.097 21 I CA 1.549 62.888 61.300 0.065 0.000 1.363 21 I CB -1.721 36.341 38.000 0.103 0.000 1.051 21 I HN 0.371 nan 8.210 nan 0.000 0.413 22 A N 0.582 123.462 122.820 0.099 0.000 2.032 22 A HA -0.226 4.092 4.320 -0.004 0.000 0.221 22 A C 2.488 180.108 177.584 0.060 0.000 1.165 22 A CA 2.180 54.273 52.037 0.093 0.000 0.645 22 A CB -0.715 18.341 19.000 0.095 0.000 0.807 22 A HN 0.535 nan 8.150 nan 0.000 0.453 23 S N -0.699 115.028 115.700 0.046 0.000 2.562 23 S HA 0.165 4.633 4.470 -0.004 0.000 0.221 23 S C 0.818 175.431 174.600 0.021 0.000 0.975 23 S CA 0.294 58.512 58.200 0.031 0.000 0.918 23 S CB -0.568 62.647 63.200 0.025 0.000 0.772 23 S HN 0.573 nan 8.310 nan 0.000 0.531 24 M N 0.888 120.499 119.600 0.018 0.000 2.364 24 M HA 0.648 5.126 4.480 -0.004 0.000 0.334 24 M C -3.086 173.214 176.300 -0.000 0.000 1.107 24 M CA -2.341 52.962 55.300 0.005 0.000 0.988 24 M CB 1.066 33.664 32.600 -0.003 0.000 1.673 24 M HN -0.238 nan 8.290 nan 0.000 0.441 25 P HA 0.187 nan 4.420 nan 0.000 0.271 25 P C 0.672 177.960 177.300 -0.021 0.000 1.218 25 P CA -0.408 62.688 63.100 -0.007 0.000 0.780 25 P CB 0.722 32.419 31.700 -0.005 0.000 0.901 26 L N 1.430 122.637 121.223 -0.027 0.000 2.013 26 L HA -0.247 4.091 4.340 -0.004 0.000 0.212 26 L C 2.433 179.276 176.870 -0.044 0.000 1.073 26 L CA 1.864 56.676 54.840 -0.047 0.000 0.753 26 L CB -0.651 41.379 42.059 -0.047 0.000 0.890 26 L HN 0.437 nan 8.230 nan 0.000 0.432 27 R N -0.466 120.016 120.500 -0.030 0.000 2.159 27 R HA -0.153 4.185 4.340 -0.004 0.000 0.237 27 R C 2.284 178.571 176.300 -0.023 0.000 1.131 27 R CA 1.079 57.165 56.100 -0.024 0.000 0.982 27 R CB -0.063 30.227 30.300 -0.015 0.000 0.868 27 R HN 0.413 nan 8.270 nan 0.000 0.453 28 E N 0.159 120.346 120.200 -0.022 0.000 2.042 28 E HA -0.087 4.260 4.350 -0.004 0.000 0.189 28 E C 2.007 178.591 176.600 -0.027 0.000 0.974 28 E CA 0.716 57.104 56.400 -0.020 0.000 0.806 28 E CB -0.061 29.631 29.700 -0.014 0.000 0.769 28 E HN 0.315 nan 8.360 nan 0.000 0.451 29 R N 0.629 121.105 120.500 -0.039 0.000 2.134 29 R HA -0.133 4.205 4.340 -0.004 0.000 0.248 29 R C 2.303 178.572 176.300 -0.051 0.000 1.143 29 R CA 1.391 57.458 56.100 -0.055 0.000 0.957 29 R CB -0.819 29.428 30.300 -0.088 0.000 0.867 29 R HN 0.033 nan 8.270 nan 0.000 0.441 30 V N 1.751 121.634 119.914 -0.052 0.000 3.510 30 V HA -0.055 4.063 4.120 -0.004 0.000 0.270 30 V C 0.347 176.430 176.094 -0.019 0.000 1.201 30 V CA 0.754 63.028 62.300 -0.043 0.000 1.166 30 V CB -0.465 31.325 31.823 -0.054 0.000 0.825 30 V HN 0.181 nan 8.190 nan 0.000 0.484 31 K N 1.362 121.752 120.400 -0.017 0.000 2.298 31 K HA 0.163 4.480 4.320 -0.004 0.000 0.280 31 K C -0.406 176.193 176.600 -0.002 0.000 1.032 31 K CA -0.420 55.863 56.287 -0.007 0.000 0.958 31 K CB 0.488 32.984 32.500 -0.007 0.000 0.978 31 K HN 0.152 nan 8.250 nan 0.000 0.472 32 D N 2.176 122.579 120.400 0.004 0.000 2.382 32 D HA 0.003 4.641 4.640 -0.004 0.000 0.259 32 D C 0.490 176.791 176.300 0.003 0.000 1.224 32 D CA 0.132 54.136 54.000 0.007 0.000 0.894 32 D CB 1.152 41.959 40.800 0.012 0.000 1.127 32 D HN 0.138 nan 8.370 nan 0.000 0.487 33 V N 1.553 121.467 119.914 0.000 0.000 3.645 33 V HA 0.316 4.434 4.120 -0.004 0.000 0.275 33 V C 1.281 177.374 176.094 -0.002 0.000 1.356 33 V CA 0.498 62.797 62.300 -0.002 0.000 1.051 33 V CB 0.939 32.758 31.823 -0.005 0.000 0.828 33 V HN 0.739 nan 8.190 nan 0.000 0.441 34 G N 0.592 109.392 108.800 -0.001 0.000 5.413 34 G HA2 0.283 4.241 3.960 -0.004 0.000 0.206 34 G HA3 0.283 4.241 3.960 -0.004 0.000 0.206 34 G C -0.650 174.252 174.900 0.003 0.000 0.794 34 G CA -0.150 44.951 45.100 0.002 0.000 0.751 34 G HN 0.144 nan 8.290 nan 0.000 0.334 35 M N 1.516 121.115 119.600 -0.001 0.000 2.204 35 M HA 0.766 5.243 4.480 -0.004 0.000 0.293 35 M C 0.078 176.375 176.300 -0.004 0.000 0.994 35 M CA -0.619 54.682 55.300 0.001 0.000 0.925 35 M CB 1.530 34.131 32.600 0.003 0.000 1.577 35 M HN 0.156 nan 8.290 nan 0.000 0.439 36 G N 2.636 111.434 108.800 -0.003 0.000 2.601 36 G HA2 0.443 4.401 3.960 -0.004 0.000 0.317 36 G HA3 0.443 4.401 3.960 -0.004 0.000 0.317 36 G C -0.081 174.816 174.900 -0.004 0.000 1.246 36 G CA -0.669 44.424 45.100 -0.012 0.000 1.012 36 G HN 0.663 nan 8.290 nan 0.000 0.494 37 K N -0.254 120.140 120.400 -0.010 0.000 2.515 37 K HA 0.007 4.325 4.320 -0.004 0.000 0.196 37 K C 0.819 177.433 176.600 0.023 0.000 1.038 37 K CA 0.674 56.963 56.287 0.003 0.000 0.967 37 K CB 0.158 32.656 32.500 -0.004 0.000 0.780 37 K HN 0.376 nan 8.250 nan 0.000 0.483 38 D N -1.091 119.327 120.400 0.030 0.000 2.392 38 D HA 0.104 4.742 4.640 -0.004 0.000 0.206 38 D C 1.013 177.330 176.300 0.028 0.000 1.046 38 D CA 0.880 54.905 54.000 0.041 0.000 0.865 38 D CB 0.803 41.640 40.800 0.063 0.000 0.969 38 D HN 0.277 nan 8.370 nan 0.000 0.509 39 G N 0.599 109.411 108.800 0.021 0.000 2.179 39 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.220 39 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.220 39 G C 0.600 175.511 174.900 0.019 0.000 0.990 39 G CA 0.370 45.481 45.100 0.017 0.000 0.646 39 G HN 0.451 nan 8.290 nan 0.000 0.517 40 T N 0.582 115.150 114.554 0.023 0.000 2.897 40 T HA 0.637 4.985 4.350 -0.004 0.000 0.294 40 T C -1.830 172.883 174.700 0.021 0.000 1.004 40 T CA -1.118 60.997 62.100 0.025 0.000 1.106 40 T CB 2.231 71.119 68.868 0.033 0.000 0.949 40 T HN 0.203 nan 8.240 nan 0.000 0.520 41 P HA 0.163 nan 4.420 nan 0.000 0.271 41 P C -0.473 176.837 177.300 0.016 0.000 1.216 41 P CA -0.305 62.806 63.100 0.019 0.000 0.776 41 P CB 0.342 32.057 31.700 0.026 0.000 0.881 42 T N 4.191 118.749 114.554 0.007 0.000 2.723 42 T HA 0.198 4.545 4.350 -0.004 0.000 0.297 42 T C 0.430 175.130 174.700 0.001 0.000 0.925 42 T CA -0.540 61.560 62.100 -0.001 0.000 1.030 42 T CB 0.126 68.988 68.868 -0.010 0.000 0.905 42 T HN 0.207 nan 8.240 nan 0.000 0.502 43 K N 1.794 122.195 120.400 0.002 0.000 2.098 43 K HA 0.532 4.850 4.320 -0.004 0.000 0.257 43 K C 1.475 178.068 176.600 -0.012 0.000 0.999 43 K CA -0.847 55.437 56.287 -0.004 0.000 0.924 43 K CB 0.424 32.919 32.500 -0.008 0.000 1.028 43 K HN 0.506 nan 8.250 nan 0.000 0.466 44 A N 1.512 124.323 122.820 -0.014 0.000 1.917 44 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 44 A C 2.136 179.708 177.584 -0.019 0.000 1.182 44 A CA 2.637 54.665 52.037 -0.015 0.000 0.633 44 A CB -0.785 18.206 19.000 -0.015 0.000 0.819 44 A HN 0.763 nan 8.150 nan 0.000 0.448 45 A N -0.045 122.757 122.820 -0.030 0.000 1.908 45 A HA -0.233 4.084 4.320 -0.004 0.000 0.218 45 A C 1.784 179.354 177.584 -0.023 0.000 1.181 45 A CA 1.936 53.951 52.037 -0.037 0.000 0.627 45 A CB -0.620 18.336 19.000 -0.073 0.000 0.818 45 A HN 0.518 nan 8.150 nan 0.000 0.445 46 D N -1.053 119.335 120.400 -0.020 0.000 2.144 46 D HA -0.137 4.500 4.640 -0.004 0.000 0.199 46 D C 2.091 178.380 176.300 -0.017 0.000 0.984 46 D CA 1.408 55.399 54.000 -0.015 0.000 0.834 46 D CB -0.244 40.547 40.800 -0.014 0.000 0.955 46 D HN 0.573 nan 8.370 nan 0.000 0.465 47 R N 0.689 121.179 120.500 -0.016 0.000 2.075 47 R HA -0.057 4.281 4.340 -0.004 0.000 0.226 47 R C 2.182 178.473 176.300 -0.014 0.000 1.114 47 R CA 0.673 56.762 56.100 -0.017 0.000 0.972 47 R CB -0.058 30.233 30.300 -0.015 0.000 0.869 47 R HN -0.046 nan 8.270 nan 0.000 0.437 48 V N 1.207 121.116 119.914 -0.009 0.000 2.343 48 V HA -0.210 3.908 4.120 -0.004 0.000 0.247 48 V C 2.486 178.581 176.094 0.002 0.000 1.051 48 V CA 1.928 64.226 62.300 -0.003 0.000 1.036 48 V CB -0.888 30.936 31.823 0.000 0.000 0.654 48 V HN 0.529 nan 8.190 nan 0.000 0.451 49 A N -0.023 122.801 122.820 0.007 0.000 1.933 49 A HA -0.271 4.046 4.320 -0.004 0.000 0.218 49 A C 2.249 179.834 177.584 0.002 0.000 1.175 49 A CA 2.109 54.157 52.037 0.017 0.000 0.628 49 A CB -0.470 18.548 19.000 0.030 0.000 0.814 49 A HN 0.624 nan 8.150 nan 0.000 0.444 50 E N 0.145 120.337 120.200 -0.013 0.000 2.028 50 E HA -0.197 4.151 4.350 -0.004 0.000 0.191 50 E C 1.448 178.032 176.600 -0.027 0.000 0.988 50 E CA 1.470 57.852 56.400 -0.029 0.000 0.799 50 E CB -0.165 29.509 29.700 -0.043 0.000 0.755 50 E HN 0.496 nan 8.360 nan 0.000 0.447 51 D N 0.338 120.725 120.400 -0.021 0.000 2.133 51 D HA -0.236 4.402 4.640 -0.004 0.000 0.192 51 D C 1.821 178.111 176.300 -0.017 0.000 1.001 51 D CA 1.684 55.672 54.000 -0.019 0.000 0.844 51 D CB -0.572 40.219 40.800 -0.015 0.000 0.944 51 D HN 0.353 nan 8.370 nan 0.000 0.447 52 A N 0.994 123.807 122.820 -0.011 0.000 1.877 52 A HA -0.044 4.274 4.320 -0.004 0.000 0.216 52 A C 2.318 179.893 177.584 -0.015 0.000 1.186 52 A CA 2.501 54.533 52.037 -0.009 0.000 0.620 52 A CB -0.879 18.121 19.000 0.000 0.000 0.822 52 A HN 0.252 nan 8.150 nan 0.000 0.443 53 A N -0.116 122.696 122.820 -0.014 0.000 1.841 53 A HA -0.108 4.210 4.320 -0.004 0.000 0.216 53 A C 2.172 179.739 177.584 -0.029 0.000 1.199 53 A CA 1.641 53.666 52.037 -0.019 0.000 0.621 53 A CB -0.921 18.068 19.000 -0.018 0.000 0.835 53 A HN 0.471 nan 8.150 nan 0.000 0.445 54 L N -0.593 120.610 121.223 -0.034 0.000 2.127 54 L HA -0.250 4.087 4.340 -0.004 0.000 0.211 54 L C 2.647 179.498 176.870 -0.032 0.000 1.089 54 L CA 1.872 56.688 54.840 -0.039 0.000 0.757 54 L CB -0.535 41.498 42.059 -0.042 0.000 0.899 54 L HN 0.708 nan 8.230 nan 0.000 0.434 55 E N 0.899 121.083 120.200 -0.027 0.000 2.118 55 E HA -0.235 4.112 4.350 -0.004 0.000 0.195 55 E C 2.030 178.615 176.600 -0.025 0.000 0.992 55 E CA 1.556 57.942 56.400 -0.024 0.000 0.804 55 E CB -0.160 29.528 29.700 -0.021 0.000 0.741 55 E HN 0.483 nan 8.360 nan 0.000 0.458 56 I N -0.038 120.516 120.570 -0.026 0.000 2.333 56 I HA -0.142 4.026 4.170 -0.004 0.000 0.246 56 I C 2.327 178.430 176.117 -0.023 0.000 1.106 56 I CA 0.465 61.749 61.300 -0.027 0.000 1.411 56 I CB -0.077 37.903 38.000 -0.033 0.000 1.082 56 I HN 0.197 nan 8.210 nan 0.000 0.420 57 L N 0.222 121.431 121.223 -0.023 0.000 1.988 57 L HA -0.152 4.185 4.340 -0.004 0.000 0.207 57 L C 2.221 179.079 176.870 -0.020 0.000 1.071 57 L CA 1.463 56.293 54.840 -0.018 0.000 0.744 57 L CB -0.256 41.779 42.059 -0.039 0.000 0.893 57 L HN 0.111 nan 8.230 nan 0.000 0.433 58 R N -0.184 120.298 120.500 -0.030 0.000 2.346 58 R HA -0.048 4.290 4.340 -0.004 0.000 0.225 58 R C 1.478 177.762 176.300 -0.026 0.000 0.987 58 R CA 0.089 56.170 56.100 -0.032 0.000 1.106 58 R CB 0.118 30.395 30.300 -0.038 0.000 1.090 58 R HN 0.271 nan 8.270 nan 0.000 0.502 59 K N 0.035 120.423 120.400 -0.021 0.000 2.459 59 K HA -0.000 4.317 4.320 -0.004 0.000 0.193 59 K C 0.174 176.765 176.600 -0.014 0.000 1.030 59 K CA 0.605 56.880 56.287 -0.019 0.000 1.026 59 K CB 0.352 32.840 32.500 -0.020 0.000 0.809 59 K HN 0.083 nan 8.250 nan 0.000 0.504 60 E N 0.720 120.914 120.200 -0.009 0.000 2.232 60 E HA 0.178 4.525 4.350 -0.004 0.000 0.265 60 E C -0.358 176.240 176.600 -0.003 0.000 1.001 60 E CA -0.503 55.899 56.400 0.004 0.000 0.870 60 E CB 1.044 30.763 29.700 0.031 0.000 1.175 60 E HN -0.011 nan 8.360 nan 0.000 0.407 61 R N 0.919 121.423 120.500 0.007 0.000 3.710 61 R HA 0.170 4.508 4.340 -0.004 0.000 0.201 61 R C -0.023 176.266 176.300 -0.017 0.000 1.641 61 R CA -0.147 55.949 56.100 -0.007 0.000 1.390 61 R CB -0.527 29.776 30.300 0.004 0.000 1.341 61 R HN 0.203 nan 8.270 nan 0.000 0.728 62 V N -2.456 117.426 119.914 -0.053 0.000 2.962 62 V HA 0.522 4.639 4.120 -0.004 0.000 0.313 62 V C -0.087 175.893 176.094 -0.189 0.000 1.099 62 V CA -0.891 61.345 62.300 -0.107 0.000 0.971 62 V CB 2.372 34.164 31.823 -0.053 0.000 1.028 62 V HN 0.141 nan 8.190 nan 0.000 0.430 63 T N 3.055 117.401 114.554 -0.346 0.000 2.738 63 T HA 0.552 4.900 4.350 -0.004 0.000 0.298 63 T C -0.074 174.509 174.700 -0.195 0.000 0.962 63 T CA -0.183 61.700 62.100 -0.362 0.000 0.972 63 T CB 0.871 69.271 68.868 -0.780 0.000 0.928 63 T HN 0.702 nan 8.240 nan 0.000 0.474 64 V N 4.407 124.257 119.914 -0.107 0.000 2.546 64 V HA 0.353 4.470 4.120 -0.004 0.000 0.284 64 V C 0.175 176.258 176.094 -0.018 0.000 1.050 64 V CA -0.632 61.626 62.300 -0.069 0.000 0.981 64 V CB 1.500 33.274 31.823 -0.083 0.000 0.990 64 V HN 0.643 nan 8.190 nan 0.000 0.474 65 V N 4.418 124.333 119.914 0.002 0.000 2.350 65 V HA 0.645 4.762 4.120 -0.004 0.000 0.285 65 V C 0.091 176.113 176.094 -0.120 0.000 1.014 65 V CA -0.315 61.997 62.300 0.020 0.000 0.831 65 V CB 1.455 33.360 31.823 0.136 0.000 1.000 65 V HN 1.082 nan 8.190 nan 0.000 0.433 66 T N -0.226 114.193 114.554 -0.225 0.000 2.896 66 T HA 0.471 4.819 4.350 -0.004 0.000 0.297 66 T C 0.508 174.874 174.700 -0.556 0.000 1.108 66 T CA -0.599 61.215 62.100 -0.477 0.000 1.004 66 T CB 2.697 71.393 68.868 -0.286 0.000 1.159 66 T HN 0.524 nan 8.240 nan 0.000 0.499 67 E N 0.415 120.101 120.200 -0.857 0.000 2.076 67 E HA -0.121 4.226 4.350 -0.004 0.000 0.190 67 E C 1.708 178.194 176.600 -0.191 0.000 0.979 67 E CA 0.905 57.045 56.400 -0.433 0.000 0.807 67 E CB 0.113 29.661 29.700 -0.253 0.000 0.761 67 E HN 0.840 nan 8.360 nan 0.000 0.454 68 E N -0.133 119.949 120.200 -0.196 0.000 2.012 68 E HA -0.133 4.215 4.350 -0.004 0.000 0.197 68 E C 1.366 177.915 176.600 -0.085 0.000 1.007 68 E CA 1.656 57.991 56.400 -0.108 0.000 0.816 68 E CB 0.070 29.709 29.700 -0.102 0.000 0.762 68 E HN 0.023 nan 8.360 nan 0.000 0.451 69 S N -0.558 115.083 115.700 -0.099 0.000 2.554 69 S HA 0.312 4.780 4.470 -0.004 0.000 0.226 69 S C 0.317 174.880 174.600 -0.063 0.000 0.980 69 S CA 0.173 58.332 58.200 -0.069 0.000 0.939 69 S CB 0.917 64.079 63.200 -0.064 0.000 0.832 69 S HN 0.629 nan 8.310 nan 0.000 0.486 70 G N 1.366 110.119 108.800 -0.079 0.000 2.562 70 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.250 70 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.250 70 G C -0.365 174.518 174.900 -0.029 0.000 1.269 70 G CA -0.389 44.687 45.100 -0.041 0.000 0.919 70 G HN 0.404 nan 8.290 nan 0.000 0.574 71 V N 1.337 121.256 119.914 0.009 0.000 2.432 71 V HA 0.524 4.641 4.120 -0.004 0.000 0.271 71 V C 0.762 176.855 176.094 -0.002 0.000 1.046 71 V CA 0.021 62.336 62.300 0.024 0.000 0.945 71 V CB 0.702 32.566 31.823 0.069 0.000 0.992 71 V HN 0.610 nan 8.190 nan 0.000 0.471 72 L N 5.146 126.355 121.223 -0.024 0.000 2.322 72 L HA 0.900 5.238 4.340 -0.004 0.000 0.281 72 L C 0.740 177.577 176.870 -0.056 0.000 1.014 72 L CA -0.128 54.690 54.840 -0.037 0.000 0.815 72 L CB 1.469 43.500 42.059 -0.046 0.000 1.247 72 L HN 0.893 nan 8.230 nan 0.000 0.421 73 G N 2.514 111.284 108.800 -0.051 0.000 2.728 73 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.294 73 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.294 73 G C 0.019 174.868 174.900 -0.084 0.000 1.342 73 G CA 0.139 45.199 45.100 -0.066 0.000 0.866 73 G HN 0.888 nan 8.290 nan 0.000 0.534 74 E N -0.381 119.763 120.200 -0.094 0.000 2.743 74 E HA 0.313 4.661 4.350 -0.004 0.000 0.222 74 E C 0.970 177.502 176.600 -0.113 0.000 0.959 74 E CA 0.931 57.277 56.400 -0.090 0.000 1.198 74 E CB -0.030 29.645 29.700 -0.042 0.000 1.100 74 E HN 1.484 nan 8.360 nan 0.000 0.518 75 G N 0.876 109.592 108.800 -0.140 0.000 2.684 75 G HA2 0.117 4.075 3.960 -0.004 0.000 0.255 75 G HA3 0.117 4.075 3.960 -0.004 0.000 0.255 75 G C -0.232 174.559 174.900 -0.182 0.000 1.219 75 G CA -0.025 45.005 45.100 -0.117 0.000 0.901 75 G HN 0.048 nan 8.290 nan 0.000 0.548 76 D N -1.723 118.636 120.400 -0.069 0.000 2.431 76 D HA 0.166 4.804 4.640 -0.004 0.000 0.213 76 D C 0.456 176.831 176.300 0.124 0.000 1.130 76 D CA -0.157 53.846 54.000 0.005 0.000 0.834 76 D CB 0.776 41.635 40.800 0.099 0.000 0.985 76 D HN 0.106 nan 8.370 nan 0.000 0.504 77 V N 1.785 121.755 119.914 0.094 0.000 2.432 77 V HA 0.195 4.313 4.120 -0.004 0.000 0.271 77 V C -0.284 175.855 176.094 0.076 0.000 1.046 77 V CA -0.223 62.213 62.300 0.226 0.000 0.945 77 V CB 0.439 32.444 31.823 0.304 0.000 0.992 77 V HN 0.016 nan 8.190 nan 0.000 0.471 78 F N 4.202 124.183 119.950 0.053 0.000 2.415 78 F HA 0.511 5.036 4.527 -0.003 0.000 0.348 78 F C 0.187 176.035 175.800 0.080 0.000 1.119 78 F CA -0.467 57.549 58.000 0.027 0.000 1.069 78 F CB 1.734 40.659 39.000 -0.124 0.000 1.124 78 F HN 0.159 nan 8.300 nan 0.000 0.472 79 V N 3.980 123.985 119.914 0.152 0.000 2.326 79 V HA 0.520 4.638 4.120 -0.004 0.000 0.281 79 V C 0.012 176.085 176.094 -0.034 0.000 1.015 79 V CA -1.109 61.108 62.300 -0.138 0.000 0.823 79 V CB 1.117 32.636 31.823 -0.507 0.000 1.009 79 V HN 0.856 nan 8.190 nan 0.000 0.436 80 A N 5.988 128.751 122.820 -0.095 0.000 2.410 80 A HA 0.623 4.941 4.320 -0.004 0.000 0.292 80 A C -0.595 176.884 177.584 -0.175 0.000 1.232 80 A CA -0.012 51.843 52.037 -0.303 0.000 0.893 80 A CB -0.061 18.445 19.000 -0.824 0.000 1.131 80 A HN 0.868 nan 8.150 nan 0.000 0.530 81 L N 2.772 123.919 121.223 -0.126 0.000 2.333 81 L HA 0.736 5.074 4.340 -0.004 0.000 0.280 81 L C -1.048 175.757 176.870 -0.107 0.000 1.004 81 L CA -0.323 54.453 54.840 -0.108 0.000 0.820 81 L CB 1.973 43.955 42.059 -0.127 0.000 1.247 81 L HN 0.565 nan 8.230 nan 0.000 0.416 82 D N 6.333 126.715 120.400 -0.031 0.000 2.469 82 D HA 0.490 5.127 4.640 -0.004 0.000 0.251 82 D C -2.212 174.096 176.300 0.014 0.000 1.173 82 D CA -2.080 51.904 54.000 -0.027 0.000 0.882 82 D CB 2.219 43.070 40.800 0.085 0.000 1.129 82 D HN 0.337 nan 8.370 nan 0.000 0.549 83 P HA 0.076 nan 4.420 nan 0.000 0.229 83 P C 0.075 177.414 177.300 0.065 0.000 1.160 83 P CA 0.184 63.300 63.100 0.027 0.000 0.777 83 P CB 0.465 32.163 31.700 -0.003 0.000 0.814 84 L N -0.090 121.167 121.223 0.056 0.000 2.564 84 L HA 0.436 4.774 4.340 -0.004 0.000 0.259 84 L C -1.580 175.339 176.870 0.083 0.000 1.101 84 L CA -0.797 54.095 54.840 0.088 0.000 0.900 84 L CB 0.866 42.960 42.059 0.059 0.000 1.110 84 L HN -0.375 nan 8.230 nan 0.000 0.468 85 D N 3.186 123.645 120.400 0.097 0.000 2.312 85 D HA 0.605 5.243 4.640 -0.004 0.000 0.252 85 D C 1.081 177.454 176.300 0.123 0.000 1.150 85 D CA 1.511 55.563 54.000 0.086 0.000 0.870 85 D CB 1.158 41.987 40.800 0.048 0.000 1.153 85 D HN 0.885 nan 8.370 nan 0.000 0.457 86 G N 2.574 111.451 108.800 0.129 0.000 2.173 86 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.174 86 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.174 86 G C 1.145 176.129 174.900 0.140 0.000 1.025 86 G CA 0.288 45.499 45.100 0.184 0.000 0.706 86 G HN 0.538 nan 8.290 nan 0.000 0.499 87 T N 0.102 114.717 114.554 0.101 0.000 2.720 87 T HA -0.109 4.239 4.350 -0.004 0.000 0.268 87 T C 1.901 176.633 174.700 0.054 0.000 1.037 87 T CA 1.776 63.896 62.100 0.034 0.000 1.144 87 T CB -0.197 68.701 68.868 0.050 0.000 0.864 87 T HN 0.526 nan 8.240 nan 0.000 0.444 88 F N 2.728 122.686 119.950 0.014 0.000 2.171 88 F HA -0.121 4.404 4.527 -0.003 0.000 0.300 88 F C 2.039 177.854 175.800 0.026 0.000 1.090 88 F CA 1.019 59.033 58.000 0.024 0.000 1.293 88 F CB -0.342 38.691 39.000 0.055 0.000 1.013 88 F HN 0.054 nan 8.300 nan 0.000 0.486 89 N N 0.720 119.509 118.700 0.149 0.000 2.142 89 N HA -0.132 4.606 4.740 -0.004 0.000 0.186 89 N C 2.028 177.484 175.510 -0.090 0.000 1.023 89 N CA 1.480 54.582 53.050 0.086 0.000 0.852 89 N CB -0.896 37.755 38.487 0.274 0.000 0.998 89 N HN 0.392 nan 8.380 nan 0.000 0.424 90 A N 0.407 123.057 122.820 -0.285 0.000 1.972 90 A HA -0.116 4.201 4.320 -0.004 0.000 0.219 90 A C 2.172 179.524 177.584 -0.387 0.000 1.169 90 A CA 2.066 53.662 52.037 -0.736 0.000 0.635 90 A CB -0.998 17.420 19.000 -0.969 0.000 0.810 90 A HN 0.506 nan 8.150 nan 0.000 0.446 91 T N -3.512 110.872 114.554 -0.284 0.000 3.118 91 T HA 0.102 4.450 4.350 -0.004 0.000 0.260 91 T C 1.291 175.861 174.700 -0.218 0.000 1.139 91 T CA 0.912 62.877 62.100 -0.224 0.000 1.085 91 T CB -0.118 68.635 68.868 -0.193 0.000 0.934 91 T HN 0.435 nan 8.240 nan 0.000 0.518 92 R N 0.092 120.451 120.500 -0.236 0.000 2.543 92 R HA 0.471 4.809 4.340 -0.004 0.000 0.323 92 R C 1.493 177.749 176.300 -0.073 0.000 1.002 92 R CA 0.289 56.283 56.100 -0.177 0.000 1.106 92 R CB 0.479 30.628 30.300 -0.252 0.000 1.280 92 R HN 0.378 nan 8.270 nan 0.000 0.549 93 G N 1.324 110.099 108.800 -0.042 0.000 2.168 93 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.257 93 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.257 93 G C 0.093 175.060 174.900 0.112 0.000 0.997 93 G CA 0.079 45.209 45.100 0.048 0.000 0.708 93 G HN 0.286 nan 8.290 nan 0.000 0.520 94 I N 1.584 122.230 120.570 0.126 0.000 2.352 94 I HA 0.253 4.420 4.170 -0.004 0.000 0.290 94 I C -1.224 175.077 176.117 0.306 0.000 1.036 94 I CA -2.307 59.100 61.300 0.178 0.000 1.336 94 I CB 1.529 39.626 38.000 0.162 0.000 1.407 94 I HN -0.122 nan 8.210 nan 0.000 0.497 95 P HA 0.057 nan 4.420 nan 0.000 0.249 95 P C -0.229 177.024 177.300 -0.078 0.000 1.593 95 P CA 0.239 63.373 63.100 0.058 0.000 0.896 95 P CB -0.164 31.538 31.700 0.002 0.000 1.581 96 V N 2.014 121.998 119.914 0.116 0.000 2.239 96 V HA 0.327 4.445 4.120 -0.004 0.000 0.267 96 V C -0.570 175.639 176.094 0.192 0.000 1.056 96 V CA -0.627 61.724 62.300 0.086 0.000 0.830 96 V CB -0.810 31.128 31.823 0.192 0.000 1.090 96 V HN 0.174 nan 8.190 nan 0.000 0.459 97 Y N 0.911 121.237 120.300 0.044 0.000 2.519 97 Y HA 0.870 5.418 4.550 -0.004 0.000 0.336 97 Y C -0.400 175.516 175.900 0.027 0.000 1.089 97 Y CA -0.949 57.175 58.100 0.040 0.000 1.025 97 Y CB 1.699 40.192 38.460 0.055 0.000 1.318 97 Y HN 0.185 nan 8.280 nan 0.000 0.452 98 S N 1.146 116.945 115.700 0.164 0.000 2.588 98 S HA 0.571 5.039 4.470 -0.004 0.000 0.275 98 S C -1.517 173.185 174.600 0.169 0.000 1.130 98 S CA -0.935 57.335 58.200 0.117 0.000 0.855 98 S CB 2.262 65.471 63.200 0.014 0.000 1.116 98 S HN 0.864 nan 8.310 nan 0.000 0.472 99 V N 1.943 121.995 119.914 0.230 0.000 2.509 99 V HA 0.766 4.884 4.120 -0.004 0.000 0.284 99 V C -0.225 175.991 176.094 0.204 0.000 1.047 99 V CA 0.058 62.483 62.300 0.210 0.000 0.952 99 V CB 1.487 33.450 31.823 0.235 0.000 0.988 99 V HN 0.830 nan 8.190 nan 0.000 0.469 100 S N 6.230 122.017 115.700 0.145 0.000 2.519 100 S HA 0.831 5.299 4.470 -0.004 0.000 0.309 100 S C -1.169 173.504 174.600 0.123 0.000 1.100 100 S CA -0.604 57.673 58.200 0.127 0.000 1.059 100 S CB 0.851 64.080 63.200 0.048 0.000 1.008 100 S HN 0.666 nan 8.310 nan 0.000 0.478 101 L N 3.875 125.215 121.223 0.195 0.000 2.436 101 L HA 0.624 4.962 4.340 -0.004 0.000 0.268 101 L C -0.830 176.127 176.870 0.146 0.000 0.974 101 L CA -0.482 54.425 54.840 0.110 0.000 0.826 101 L CB 1.921 44.089 42.059 0.181 0.000 1.291 101 L HN 0.727 nan 8.230 nan 0.000 0.406 102 C N 3.702 122.981 119.300 -0.034 0.000 2.381 102 C HA 0.698 5.156 4.460 -0.004 0.000 0.328 102 C C -0.805 174.174 174.990 -0.018 0.000 1.190 102 C CA -0.686 58.361 59.018 0.048 0.000 1.369 102 C CB -0.290 27.469 27.740 0.031 0.000 2.029 102 C HN 0.574 nan 8.230 nan 0.000 0.448 103 F N 4.329 124.169 119.950 -0.183 0.000 2.410 103 F HA 0.612 5.136 4.527 -0.004 0.000 0.349 103 F C 0.773 176.168 175.800 -0.676 0.000 1.117 103 F CA 0.146 57.882 58.000 -0.440 0.000 1.104 103 F CB 1.601 40.051 39.000 -0.917 0.000 1.122 103 F HN 0.588 nan 8.300 nan 0.000 0.483 104 S N 1.910 117.539 115.700 -0.119 0.000 2.709 104 S HA 0.500 4.967 4.470 -0.004 0.000 0.302 104 S C -0.394 174.319 174.600 0.189 0.000 1.127 104 S CA -0.405 57.757 58.200 -0.064 0.000 0.905 104 S CB 0.810 63.775 63.200 -0.393 0.000 1.151 104 S HN 0.465 nan 8.310 nan 0.000 0.510 105 Y N 1.347 121.811 120.300 0.273 0.000 2.458 105 Y HA 0.385 4.932 4.550 -0.004 0.000 0.256 105 Y C 1.148 177.105 175.900 0.096 0.000 1.159 105 Y CA 0.145 58.350 58.100 0.175 0.000 1.261 105 Y CB 0.107 38.598 38.460 0.051 0.000 1.119 105 Y HN 0.691 nan 8.280 nan 0.000 0.524 106 S N -1.800 113.963 115.700 0.105 0.000 2.776 106 S HA 0.225 4.693 4.470 -0.004 0.000 0.292 106 S C 0.118 174.325 174.600 -0.654 0.000 1.187 106 S CA -0.399 57.724 58.200 -0.127 0.000 0.834 106 S CB 1.303 64.407 63.200 -0.159 0.000 1.199 106 S HN 0.114 nan 8.310 nan 0.000 0.514 107 D N -0.209 119.484 120.400 -1.179 0.000 2.363 107 D HA 0.101 4.739 4.640 -0.004 0.000 0.226 107 D C 0.106 175.979 176.300 -0.712 0.000 1.020 107 D CA 0.308 53.456 54.000 -1.420 0.000 0.892 107 D CB -0.116 39.890 40.800 -1.323 0.000 0.900 107 D HN 0.380 nan 8.370 nan 0.000 0.531 108 K N 0.189 120.274 120.400 -0.525 0.000 2.123 108 K HA 0.188 4.506 4.320 -0.004 0.000 0.259 108 K C 0.602 177.063 176.600 -0.232 0.000 0.960 108 K CA -0.855 55.278 56.287 -0.256 0.000 0.872 108 K CB 2.284 34.702 32.500 -0.137 0.000 1.079 108 K HN -0.088 nan 8.250 nan 0.000 0.440 109 L N 4.506 125.741 121.223 0.019 0.000 2.201 109 L HA -0.140 4.198 4.340 -0.004 0.000 0.212 109 L C 1.896 178.816 176.870 0.083 0.000 1.105 109 L CA 1.792 56.724 54.840 0.154 0.000 0.775 109 L CB -0.425 41.782 42.059 0.247 0.000 0.913 109 L HN 0.610 nan 8.230 nan 0.000 0.440 110 K N -1.887 118.545 120.400 0.054 0.000 2.360 110 K HA -0.111 4.207 4.320 -0.004 0.000 0.201 110 K C 0.525 177.180 176.600 0.091 0.000 1.046 110 K CA 1.406 57.743 56.287 0.083 0.000 0.945 110 K CB -0.365 32.171 32.500 0.059 0.000 0.750 110 K HN 0.288 nan 8.250 nan 0.000 0.464 111 D N 1.464 121.887 120.400 0.037 0.000 2.342 111 D HA 0.137 4.775 4.640 -0.004 0.000 0.221 111 D C -0.085 176.272 176.300 0.095 0.000 1.101 111 D CA 0.053 54.112 54.000 0.097 0.000 0.837 111 D CB 0.434 41.286 40.800 0.087 0.000 0.938 111 D HN 0.346 nan 8.370 nan 0.000 0.508 112 A N 0.646 123.464 122.820 -0.003 0.000 2.540 112 A HA 0.184 4.501 4.320 -0.004 0.000 0.239 112 A C 0.516 177.948 177.584 -0.253 0.000 1.061 112 A CA 0.102 52.001 52.037 -0.230 0.000 0.758 112 A CB -0.260 18.507 19.000 -0.389 0.000 0.991 112 A HN 0.311 nan 8.150 nan 0.000 0.502 113 F N -0.054 119.636 119.950 -0.433 0.000 2.767 113 F HA 0.634 5.158 4.527 -0.004 0.000 0.323 113 F C -0.331 175.428 175.800 -0.068 0.000 1.091 113 F CA -0.853 57.030 58.000 -0.194 0.000 1.192 113 F CB 0.301 39.214 39.000 -0.144 0.000 1.056 113 F HN 0.373 nan 8.300 nan 0.000 0.571 114 F N 1.121 120.549 119.950 -0.870 0.000 2.628 114 F HA 0.752 5.277 4.527 -0.003 0.000 0.309 114 F C -0.618 175.122 175.800 -0.100 0.000 1.108 114 F CA -1.055 56.779 58.000 -0.276 0.000 0.971 114 F CB 1.890 40.646 39.000 -0.407 0.000 1.279 114 F HN 0.100 nan 8.300 nan 0.000 0.441 115 G N 3.286 111.977 108.800 -0.182 0.000 2.591 115 G HA2 0.538 4.496 3.960 -0.004 0.000 0.306 115 G HA3 0.538 4.496 3.960 -0.004 0.000 0.306 115 G C -2.745 172.155 174.900 -0.000 0.000 1.334 115 G CA -0.730 44.425 45.100 0.093 0.000 0.981 115 G HN 0.715 nan 8.290 nan 0.000 0.491 116 Y N 1.783 122.137 120.300 0.090 0.000 2.332 116 Y HA 0.544 5.092 4.550 -0.004 0.000 0.325 116 Y C -1.185 174.832 175.900 0.194 0.000 1.054 116 Y CA -0.732 57.483 58.100 0.191 0.000 1.119 116 Y CB 2.143 40.851 38.460 0.413 0.000 1.168 116 Y HN 0.464 nan 8.280 nan 0.000 0.439 117 V N 7.209 127.056 119.914 -0.112 0.000 2.443 117 V HA 0.285 4.403 4.120 -0.004 0.000 0.293 117 V C -1.423 174.662 176.094 -0.015 0.000 1.021 117 V CA -0.908 61.375 62.300 -0.027 0.000 0.848 117 V CB 1.436 33.193 31.823 -0.111 0.000 0.998 117 V HN 0.655 nan 8.190 nan 0.000 0.424 118 Y N 4.106 124.372 120.300 -0.057 0.000 2.328 118 Y HA 0.468 5.016 4.550 -0.004 0.000 0.337 118 Y C 0.339 176.267 175.900 0.046 0.000 0.966 118 Y CA -0.704 57.391 58.100 -0.009 0.000 1.136 118 Y CB 1.420 39.939 38.460 0.098 0.000 1.170 118 Y HN 0.750 nan 8.280 nan 0.000 0.470 119 N N 5.969 124.405 118.700 -0.440 0.000 2.406 119 N HA 0.095 4.833 4.740 -0.004 0.000 0.265 119 N C 0.523 175.675 175.510 -0.596 0.000 1.203 119 N CA 0.028 52.839 53.050 -0.399 0.000 0.945 119 N CB 0.481 38.803 38.487 -0.274 0.000 1.165 119 N HN 0.869 nan 8.380 nan 0.000 0.485 120 L N 2.557 123.630 121.223 -0.250 0.000 2.456 120 L HA -0.082 4.255 4.340 -0.004 0.000 0.224 120 L C 2.000 178.750 176.870 -0.200 0.000 1.148 120 L CA 0.577 55.401 54.840 -0.026 0.000 0.825 120 L CB -0.329 41.890 42.059 0.266 0.000 0.937 120 L HN 0.622 nan 8.230 nan 0.000 0.450 121 A N 0.087 122.599 122.820 -0.514 0.000 1.887 121 A HA -0.078 4.240 4.320 -0.004 0.000 0.210 121 A C 2.346 179.799 177.584 -0.219 0.000 1.221 121 A CA 1.445 53.217 52.037 -0.442 0.000 0.635 121 A CB -0.513 18.101 19.000 -0.644 0.000 0.881 121 A HN 0.394 nan 8.150 nan 0.000 0.456 122 T N -5.096 109.309 114.554 -0.250 0.000 3.037 122 T HA 0.413 4.760 4.350 -0.004 0.000 0.251 122 T C 1.431 176.013 174.700 -0.197 0.000 1.079 122 T CA 1.182 63.177 62.100 -0.174 0.000 1.067 122 T CB 0.396 69.177 68.868 -0.145 0.000 0.948 122 T HN 1.709 nan 8.240 nan 0.000 0.496 123 G N 1.719 110.300 108.800 -0.365 0.000 2.179 123 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.260 123 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.260 123 G C -0.338 174.337 174.900 -0.374 0.000 0.977 123 G CA -0.004 44.876 45.100 -0.368 0.000 0.641 123 G HN 0.596 nan 8.290 nan 0.000 0.533 124 D N 1.129 121.308 120.400 -0.369 0.000 2.450 124 D HA 0.319 4.957 4.640 -0.004 0.000 0.247 124 D C 0.493 176.581 176.300 -0.354 0.000 1.162 124 D CA 0.627 54.431 54.000 -0.327 0.000 0.879 124 D CB 1.075 41.710 40.800 -0.274 0.000 1.163 124 D HN 0.616 nan 8.370 nan 0.000 0.472 125 E N 2.582 122.629 120.200 -0.255 0.000 2.158 125 E HA 0.246 4.594 4.350 -0.004 0.000 0.271 125 E C -1.267 175.190 176.600 -0.239 0.000 0.911 125 E CA -0.695 55.655 56.400 -0.082 0.000 0.767 125 E CB 0.657 30.448 29.700 0.152 0.000 1.120 125 E HN 0.244 nan 8.360 nan 0.000 0.405 126 Y N 3.242 123.467 120.300 -0.126 0.000 2.429 126 Y HA 0.457 5.005 4.550 -0.003 0.000 0.342 126 Y C -0.473 175.380 175.900 -0.079 0.000 1.004 126 Y CA -0.930 57.118 58.100 -0.087 0.000 1.075 126 Y CB 1.206 39.596 38.460 -0.117 0.000 1.214 126 Y HN 0.457 nan 8.280 nan 0.000 0.455 127 Y N -0.525 119.805 120.300 0.051 0.000 2.638 127 Y HA 0.966 5.514 4.550 -0.004 0.000 0.335 127 Y C -1.561 174.359 175.900 0.033 0.000 1.155 127 Y CA -1.776 56.302 58.100 -0.038 0.000 1.046 127 Y CB 1.080 39.560 38.460 0.032 0.000 1.303 127 Y HN 0.812 nan 8.280 nan 0.000 0.460 128 A N 1.644 124.445 122.820 -0.033 0.000 2.566 128 A HA 0.884 5.202 4.320 -0.004 0.000 0.292 128 A C -1.781 175.918 177.584 0.191 0.000 1.112 128 A CA -0.035 51.995 52.037 -0.011 0.000 0.707 128 A CB 1.865 20.755 19.000 -0.182 0.000 1.302 128 A HN 1.182 nan 8.150 nan 0.000 0.409 129 D N -1.903 118.678 120.400 0.302 0.000 2.713 129 D HA 0.297 4.935 4.640 -0.004 0.000 0.306 129 D C 0.600 177.096 176.300 0.326 0.000 1.299 129 D CA 0.324 54.615 54.000 0.485 0.000 0.823 129 D CB 0.198 41.352 40.800 0.591 0.000 1.353 129 D HN 0.748 nan 8.370 nan 0.000 0.447 130 S N -0.898 115.017 115.700 0.359 0.000 2.528 130 S HA -0.189 4.279 4.470 -0.004 0.000 0.244 130 S C 1.605 176.309 174.600 0.174 0.000 0.982 130 S CA 1.595 59.942 58.200 0.245 0.000 0.953 130 S CB -0.729 62.626 63.200 0.258 0.000 0.754 130 S HN 0.616 nan 8.310 nan 0.000 0.529 131 S N 0.512 116.335 115.700 0.204 0.000 2.458 131 S HA 0.503 4.971 4.470 -0.004 0.000 0.223 131 S C 0.978 175.629 174.600 0.084 0.000 1.019 131 S CA 0.646 58.950 58.200 0.174 0.000 0.937 131 S CB -0.298 63.067 63.200 0.275 0.000 0.788 131 S HN 1.391 nan 8.310 nan 0.000 0.511 132 G N -0.264 108.561 108.800 0.042 0.000 2.369 132 G HA2 0.451 4.409 3.960 -0.004 0.000 0.293 132 G HA3 0.451 4.409 3.960 -0.004 0.000 0.293 132 G C -1.236 173.461 174.900 -0.338 0.000 1.301 132 G CA -0.416 44.559 45.100 -0.209 0.000 0.913 132 G HN 0.943 nan 8.290 nan 0.000 0.540 133 A N -0.601 121.879 122.820 -0.567 0.000 2.330 133 A HA 0.933 5.251 4.320 -0.004 0.000 0.327 133 A C -1.167 175.963 177.584 -0.758 0.000 1.155 133 A CA -0.523 51.212 52.037 -0.504 0.000 0.803 133 A CB 0.880 19.678 19.000 -0.338 0.000 1.208 133 A HN 1.109 nan 8.150 nan 0.000 0.477 134 Y N 0.126 120.169 120.300 -0.428 0.000 2.570 134 Y HA 0.732 5.280 4.550 -0.003 0.000 0.345 134 Y C 0.326 176.088 175.900 -0.230 0.000 1.014 134 Y CA -0.820 57.059 58.100 -0.368 0.000 1.063 134 Y CB 2.069 40.163 38.460 -0.609 0.000 1.272 134 Y HN 0.707 nan 8.280 nan 0.000 0.477 135 R N 2.087 122.563 120.500 -0.040 0.000 2.473 135 R HA 0.292 4.630 4.340 -0.004 0.000 0.303 135 R C -0.972 175.246 176.300 -0.136 0.000 1.002 135 R CA -0.452 55.519 56.100 -0.214 0.000 0.884 135 R CB 0.395 30.533 30.300 -0.269 0.000 1.173 135 R HN 0.951 nan 8.270 nan 0.000 0.464 136 N N 3.022 121.643 118.700 -0.133 0.000 2.714 136 N HA -0.213 4.525 4.740 -0.004 0.000 0.252 136 N C 0.469 176.004 175.510 0.041 0.000 1.014 136 N CA 1.587 54.617 53.050 -0.035 0.000 0.735 136 N CB -1.008 37.433 38.487 -0.076 0.000 0.924 136 N HN 1.107 nan 8.380 nan 0.000 0.540 137 G N -0.843 108.025 108.800 0.114 0.000 2.179 137 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.257 137 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.257 137 G C -0.244 174.765 174.900 0.182 0.000 1.010 137 G CA 0.757 45.942 45.100 0.143 0.000 0.736 137 G HN 0.596 nan 8.290 nan 0.000 0.513 138 E N -0.238 120.060 120.200 0.162 0.000 2.176 138 E HA 0.475 4.823 4.350 -0.004 0.000 0.267 138 E C 0.585 177.223 176.600 0.064 0.000 0.893 138 E CA -0.872 55.598 56.400 0.117 0.000 0.761 138 E CB 1.149 30.866 29.700 0.028 0.000 1.133 138 E HN 0.290 nan 8.360 nan 0.000 0.409 139 R N 3.180 123.663 120.500 -0.028 0.000 2.640 139 R HA 0.184 4.522 4.340 -0.004 0.000 0.270 139 R C 0.077 176.217 176.300 -0.267 0.000 1.024 139 R CA 0.362 56.226 56.100 -0.393 0.000 1.085 139 R CB 0.224 30.294 30.300 -0.384 0.000 0.963 139 R HN 0.575 nan 8.270 nan 0.000 0.426 140 I N -0.925 119.450 120.570 -0.325 0.000 3.108 140 I HA 0.596 4.763 4.170 -0.004 0.000 0.312 140 I C -0.887 175.099 176.117 -0.218 0.000 1.095 140 I CA -1.042 60.133 61.300 -0.208 0.000 1.000 140 I CB 2.510 40.421 38.000 -0.147 0.000 1.229 140 I HN 0.377 nan 8.210 nan 0.000 0.454 141 E N 2.012 122.110 120.200 -0.171 0.000 2.356 141 E HA 0.437 4.785 4.350 -0.004 0.000 0.275 141 E C -1.107 175.393 176.600 -0.167 0.000 0.904 141 E CA -0.778 55.522 56.400 -0.167 0.000 0.757 141 E CB 2.875 32.499 29.700 -0.125 0.000 1.232 141 E HN 0.459 nan 8.360 nan 0.000 0.442 142 V N 1.539 121.331 119.914 -0.203 0.000 2.924 142 V HA 0.125 4.243 4.120 -0.004 0.000 0.305 142 V C 1.089 177.132 176.094 -0.084 0.000 1.073 142 V CA -0.117 62.045 62.300 -0.230 0.000 1.098 142 V CB 1.275 32.904 31.823 -0.324 0.000 1.000 142 V HN 0.830 nan 8.190 nan 0.000 0.484 143 S N 1.510 117.201 115.700 -0.014 0.000 2.596 143 S HA 0.118 4.586 4.470 -0.004 0.000 0.260 143 S C 0.203 174.832 174.600 0.049 0.000 1.336 143 S CA 0.238 58.453 58.200 0.025 0.000 0.993 143 S CB 0.638 63.871 63.200 0.055 0.000 0.923 143 S HN 0.863 nan 8.310 nan 0.000 0.567 144 D N -0.448 119.977 120.400 0.040 0.000 2.513 144 D HA 0.443 5.081 4.640 -0.004 0.000 0.222 144 D C 0.498 176.832 176.300 0.058 0.000 1.210 144 D CA -0.129 53.900 54.000 0.048 0.000 0.825 144 D CB -0.031 40.786 40.800 0.028 0.000 1.037 144 D HN 0.745 nan 8.370 nan 0.000 0.506 145 A N 1.053 123.910 122.820 0.062 0.000 2.613 145 A HA -0.023 4.295 4.320 -0.004 0.000 0.230 145 A C 1.035 178.666 177.584 0.078 0.000 1.051 145 A CA 0.410 52.487 52.037 0.066 0.000 0.754 145 A CB 0.245 19.285 19.000 0.067 0.000 0.979 145 A HN 0.383 nan 8.150 nan 0.000 0.510 146 E N -0.110 120.136 120.200 0.076 0.000 2.601 146 E HA 0.088 4.436 4.350 -0.004 0.000 0.219 146 E C -0.261 176.391 176.600 0.085 0.000 0.964 146 E CA -0.135 56.312 56.400 0.078 0.000 1.050 146 E CB 0.298 30.036 29.700 0.064 0.000 1.068 146 E HN 0.691 nan 8.360 nan 0.000 0.496 147 E N 0.443 120.703 120.200 0.100 0.000 2.222 147 E HA 0.219 4.567 4.350 -0.004 0.000 0.272 147 E C 0.800 177.487 176.600 0.144 0.000 0.982 147 E CA -0.440 56.030 56.400 0.116 0.000 0.842 147 E CB 1.638 31.418 29.700 0.134 0.000 1.144 147 E HN 0.146 nan 8.360 nan 0.000 0.397 148 L N 1.639 122.943 121.223 0.136 0.000 2.549 148 L HA -0.070 4.267 4.340 -0.004 0.000 0.229 148 L C 0.784 177.777 176.870 0.206 0.000 1.158 148 L CA 0.638 55.566 54.840 0.146 0.000 0.842 148 L CB -0.192 41.889 42.059 0.036 0.000 0.952 148 L HN 0.453 nan 8.230 nan 0.000 0.452 149 Y N 1.380 121.728 120.300 0.079 0.000 2.736 149 Y HA 0.276 4.824 4.550 -0.004 0.000 0.339 149 Y C 0.419 176.393 175.900 0.125 0.000 1.301 149 Y CA -1.543 56.612 58.100 0.092 0.000 1.676 149 Y CB -0.136 38.352 38.460 0.046 0.000 1.725 149 Y HN 0.225 nan 8.280 nan 0.000 0.466 150 C N 1.356 120.675 119.300 0.031 0.000 3.235 150 C HA 0.601 5.059 4.460 -0.004 0.000 0.351 150 C C -0.829 174.151 174.990 -0.017 0.000 1.520 150 C CA -1.174 57.841 59.018 -0.005 0.000 1.474 150 C CB 1.440 29.237 27.740 0.096 0.000 2.019 150 C HN 0.606 nan 8.230 nan 0.000 0.446 151 N N 1.490 120.180 118.700 -0.017 0.000 2.439 151 N HA 0.591 5.329 4.740 -0.004 0.000 0.249 151 N C -0.570 175.033 175.510 0.155 0.000 1.003 151 N CA 0.265 53.334 53.050 0.031 0.000 0.942 151 N CB 1.573 40.000 38.487 -0.100 0.000 1.115 151 N HN 1.048 nan 8.380 nan 0.000 0.505 152 A N 2.932 125.770 122.820 0.030 0.000 2.343 152 A HA 0.653 4.971 4.320 -0.004 0.000 0.316 152 A C -0.183 177.244 177.584 -0.262 0.000 1.104 152 A CA -0.655 51.225 52.037 -0.262 0.000 0.768 152 A CB 0.799 19.183 19.000 -1.026 0.000 1.213 152 A HN 0.611 nan 8.150 nan 0.000 0.456 153 I N 2.356 122.754 120.570 -0.287 0.000 2.353 153 I HA 0.495 4.663 4.170 -0.004 0.000 0.293 153 I C -0.324 175.472 176.117 -0.534 0.000 0.992 153 I CA -0.199 60.883 61.300 -0.365 0.000 1.268 153 I CB 1.353 39.297 38.000 -0.094 0.000 1.387 153 I HN 0.633 nan 8.210 nan 0.000 0.478 154 I N 6.355 126.579 120.570 -0.576 0.000 2.571 154 I HA 0.304 4.472 4.170 -0.004 0.000 0.286 154 I C -1.660 174.144 176.117 -0.522 0.000 1.134 154 I CA -0.306 60.653 61.300 -0.568 0.000 1.052 154 I CB 0.987 38.661 38.000 -0.544 0.000 1.237 154 I HN 0.369 nan 8.210 nan 0.000 0.435 155 Y N 7.562 127.584 120.300 -0.463 0.000 2.595 155 Y HA 0.488 5.035 4.550 -0.004 0.000 0.336 155 Y C -0.922 174.769 175.900 -0.347 0.000 0.996 155 Y CA -0.203 57.589 58.100 -0.513 0.000 1.260 155 Y CB 0.470 38.557 38.460 -0.621 0.000 1.108 155 Y HN 0.413 nan 8.280 nan 0.000 0.509 156 Y N 3.454 123.748 120.300 -0.011 0.000 2.524 156 Y HA 0.433 4.980 4.550 -0.004 0.000 0.347 156 Y C -2.303 173.615 175.900 0.030 0.000 1.005 156 Y CA -2.988 55.082 58.100 -0.049 0.000 1.025 156 Y CB 2.692 41.149 38.460 -0.005 0.000 1.275 156 Y HN 0.343 nan 8.280 nan 0.000 0.460 157 P HA 0.110 nan 4.420 nan 0.000 0.281 157 P C -0.841 176.611 177.300 0.253 0.000 1.252 157 P CA 0.009 63.356 63.100 0.412 0.000 0.778 157 P CB 1.418 33.338 31.700 0.367 0.000 0.895 158 D N 2.044 122.577 120.400 0.221 0.000 2.448 158 D HA 0.026 4.664 4.640 -0.004 0.000 0.256 158 D C 0.777 177.038 176.300 -0.065 0.000 1.108 158 D CA 0.406 54.444 54.000 0.062 0.000 0.848 158 D CB 0.338 41.181 40.800 0.071 0.000 1.281 158 D HN 0.308 nan 8.370 nan 0.000 0.509 159 R N 0.170 120.528 120.500 -0.237 0.000 2.987 159 R HA 0.534 4.872 4.340 -0.004 0.000 0.248 159 R C -0.692 175.301 176.300 -0.511 0.000 1.264 159 R CA -0.783 55.087 56.100 -0.383 0.000 1.026 159 R CB 0.773 30.797 30.300 -0.461 0.000 1.286 159 R HN -0.224 nan 8.270 nan 0.000 0.483 160 K N 0.455 120.611 120.400 -0.406 0.000 2.339 160 K HA 0.297 4.614 4.320 -0.004 0.000 0.286 160 K C -1.080 175.262 176.600 -0.429 0.000 1.050 160 K CA 0.145 56.260 56.287 -0.287 0.000 0.956 160 K CB 0.359 32.761 32.500 -0.164 0.000 0.990 160 K HN 0.297 nan 8.250 nan 0.000 0.475 161 F N 3.458 123.347 119.950 -0.101 0.000 2.556 161 F HA 0.326 4.851 4.527 -0.003 0.000 0.327 161 F C -1.046 174.564 175.800 -0.317 0.000 1.059 161 F CA -1.830 55.999 58.000 -0.284 0.000 0.953 161 F CB 1.692 40.520 39.000 -0.287 0.000 1.227 161 F HN 0.532 nan 8.300 nan 0.000 0.478 162 P HA 0.090 nan 4.420 nan 0.000 0.257 162 P C -0.325 176.950 177.300 -0.042 0.000 1.281 162 P CA 0.250 63.268 63.100 -0.137 0.000 0.826 162 P CB -0.227 31.392 31.700 -0.136 0.000 1.237 163 F N 1.139 121.180 119.950 0.151 0.000 2.545 163 F HA 0.113 4.639 4.527 -0.002 0.000 0.348 163 F C 2.221 178.020 175.800 -0.002 0.000 1.163 163 F CA -0.426 57.600 58.000 0.044 0.000 1.331 163 F CB 0.701 39.685 39.000 -0.027 0.000 1.138 163 F HN -0.223 nan 8.300 nan 0.000 0.602 164 K N 1.023 121.377 120.400 -0.078 0.000 2.228 164 K HA 0.087 4.404 4.320 -0.004 0.000 0.202 164 K C 0.024 176.584 176.600 -0.066 0.000 1.051 164 K CA 1.008 57.088 56.287 -0.346 0.000 0.960 164 K CB 0.334 32.300 32.500 -0.890 0.000 0.743 164 K HN 0.630 nan 8.250 nan 0.000 0.458 165 R N -0.094 120.415 120.500 0.015 0.000 2.668 165 R HA 0.383 4.721 4.340 -0.004 0.000 0.272 165 R C -1.345 174.983 176.300 0.046 0.000 1.019 165 R CA -0.674 55.453 56.100 0.046 0.000 0.894 165 R CB 1.900 32.227 30.300 0.044 0.000 1.228 165 R HN 0.027 nan 8.270 nan 0.000 0.460 166 M N 2.126 121.737 119.600 0.018 0.000 2.395 166 M HA 0.553 5.031 4.480 -0.004 0.000 0.307 166 M C -0.722 175.492 176.300 -0.144 0.000 1.091 166 M CA -0.714 54.533 55.300 -0.087 0.000 0.919 166 M CB 2.080 34.646 32.600 -0.056 0.000 1.662 166 M HN 0.240 nan 8.290 nan 0.000 0.440 167 R N 3.041 123.377 120.500 -0.274 0.000 2.771 167 R HA 0.772 5.110 4.340 -0.004 0.000 0.274 167 R C -1.524 174.400 176.300 -0.627 0.000 0.987 167 R CA -0.723 55.075 56.100 -0.503 0.000 0.908 167 R CB 2.039 31.958 30.300 -0.635 0.000 1.213 167 R HN 0.736 nan 8.270 nan 0.000 0.468 168 I N 1.832 121.959 120.570 -0.738 0.000 2.563 168 I HA 0.243 4.410 4.170 -0.004 0.000 0.281 168 I C -0.060 175.808 176.117 -0.414 0.000 1.110 168 I CA -0.168 60.770 61.300 -0.604 0.000 1.073 168 I CB 1.206 38.908 38.000 -0.496 0.000 1.215 168 I HN 0.531 nan 8.210 nan 0.000 0.460 169 F N 2.762 122.728 119.950 0.026 0.000 2.749 169 F HA 0.299 4.824 4.527 -0.004 0.000 0.300 169 F C 1.900 177.825 175.800 0.207 0.000 1.103 169 F CA 0.424 58.509 58.000 0.142 0.000 1.342 169 F CB 0.698 39.826 39.000 0.213 0.000 1.098 169 F HN 0.686 nan 8.300 nan 0.000 0.586 170 G N 0.611 109.670 108.800 0.431 0.000 2.132 170 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.228 170 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.228 170 G C 0.253 175.317 174.900 0.274 0.000 1.000 170 G CA 0.257 45.575 45.100 0.364 0.000 0.693 170 G HN 0.384 nan 8.290 nan 0.000 0.515 171 S N -0.722 115.120 115.700 0.237 0.000 2.413 171 S HA 0.689 5.157 4.470 -0.004 0.000 0.170 171 S C 1.351 175.938 174.600 -0.021 0.000 1.294 171 S CA 0.790 59.041 58.200 0.084 0.000 1.201 171 S CB 0.176 63.415 63.200 0.064 0.000 1.328 171 S HN 1.711 nan 8.310 nan 0.000 0.418 172 A N 3.412 126.187 122.820 -0.074 0.000 1.917 172 A HA 0.044 4.361 4.320 -0.004 0.000 0.219 172 A C 2.368 179.746 177.584 -0.345 0.000 1.182 172 A CA 2.172 54.101 52.037 -0.181 0.000 0.633 172 A CB -1.133 17.732 19.000 -0.225 0.000 0.819 172 A HN 1.281 nan 8.150 nan 0.000 0.448 173 A N -0.947 121.716 122.820 -0.261 0.000 1.902 173 A HA -0.105 4.213 4.320 -0.004 0.000 0.217 173 A C 2.320 179.654 177.584 -0.416 0.000 1.181 173 A CA 2.377 54.239 52.037 -0.291 0.000 0.623 173 A CB -1.334 17.566 19.000 -0.166 0.000 0.818 173 A HN 0.479 nan 8.150 nan 0.000 0.443 174 T N -0.003 114.289 114.554 -0.437 0.000 2.746 174 T HA -0.136 4.212 4.350 -0.004 0.000 0.267 174 T C 1.721 175.765 174.700 -1.094 0.000 1.039 174 T CA 1.644 63.316 62.100 -0.713 0.000 1.142 174 T CB -0.267 68.232 68.868 -0.615 0.000 0.866 174 T HN 0.665 nan 8.240 nan 0.000 0.444 175 E N 0.730 120.467 120.200 -0.772 0.000 2.106 175 E HA 0.025 4.373 4.350 -0.004 0.000 0.192 175 E C 2.120 178.435 176.600 -0.475 0.000 0.984 175 E CA 0.589 56.638 56.400 -0.584 0.000 0.806 175 E CB -0.275 29.448 29.700 0.038 0.000 0.750 175 E HN 0.382 nan 8.360 nan 0.000 0.458 176 L N 0.246 121.057 121.223 -0.686 0.000 2.191 176 L HA -0.202 4.136 4.340 -0.004 0.000 0.212 176 L C 2.271 178.962 176.870 -0.299 0.000 1.103 176 L CA 0.597 55.119 54.840 -0.530 0.000 0.769 176 L CB -0.147 41.574 42.059 -0.563 0.000 0.908 176 L HN 0.308 nan 8.230 nan 0.000 0.438 177 C N -1.147 117.843 119.300 -0.515 0.000 2.467 177 C HA -0.084 4.374 4.460 -0.004 0.000 0.279 177 C C 2.565 177.395 174.990 -0.268 0.000 1.347 177 C CA 0.092 58.756 59.018 -0.591 0.000 1.748 177 C CB -0.879 26.065 27.740 -1.327 0.000 1.977 177 C HN 0.457 nan 8.230 nan 0.000 0.501 178 F N 0.315 120.147 119.950 -0.198 0.000 2.126 178 F HA -0.217 4.308 4.527 -0.004 0.000 0.299 178 F C 2.352 178.261 175.800 0.182 0.000 1.096 178 F CA 1.594 59.628 58.000 0.057 0.000 1.255 178 F CB -0.641 38.450 39.000 0.153 0.000 0.997 178 F HN 0.268 nan 8.300 nan 0.000 0.479 179 F N 1.225 121.309 119.950 0.223 0.000 2.102 179 F HA -0.161 4.365 4.527 -0.003 0.000 0.298 179 F C 2.385 178.232 175.800 0.078 0.000 1.105 179 F CA 1.235 59.340 58.000 0.174 0.000 1.239 179 F CB -0.453 38.630 39.000 0.138 0.000 0.991 179 F HN -0.109 nan 8.300 nan 0.000 0.474 180 A N -0.046 122.538 122.820 -0.392 0.000 1.986 180 A HA -0.273 4.045 4.320 -0.004 0.000 0.220 180 A C 1.701 179.088 177.584 -0.328 0.000 1.171 180 A CA 2.307 54.041 52.037 -0.505 0.000 0.640 180 A CB -1.137 17.687 19.000 -0.294 0.000 0.811 180 A HN 0.549 nan 8.150 nan 0.000 0.451 181 D N -2.267 118.053 120.400 -0.134 0.000 2.183 181 D HA 0.229 4.867 4.640 -0.004 0.000 0.203 181 D C 1.595 177.867 176.300 -0.048 0.000 0.969 181 D CA 1.875 55.867 54.000 -0.013 0.000 0.842 181 D CB 0.002 40.889 40.800 0.145 0.000 0.957 181 D HN 0.588 nan 8.370 nan 0.000 0.484 182 G N -0.870 107.898 108.800 -0.053 0.000 2.213 182 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.236 182 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.236 182 G C 1.497 176.401 174.900 0.007 0.000 0.991 182 G CA 0.637 45.724 45.100 -0.021 0.000 0.629 182 G HN 0.271 nan 8.290 nan 0.000 0.517 183 S N -0.414 115.309 115.700 0.039 0.000 2.365 183 S HA 0.119 4.587 4.470 -0.004 0.000 0.225 183 S C 0.740 175.189 174.600 -0.251 0.000 1.039 183 S CA 1.324 59.484 58.200 -0.066 0.000 1.033 183 S CB -0.146 63.081 63.200 0.045 0.000 0.887 183 S HN 0.449 nan 8.310 nan 0.000 0.447 184 F N 0.672 120.702 119.950 0.133 0.000 2.522 184 F HA 0.363 4.888 4.527 -0.004 0.000 0.324 184 F C 0.803 176.747 175.800 0.241 0.000 1.077 184 F CA -1.036 57.065 58.000 0.168 0.000 0.944 184 F CB 1.310 40.454 39.000 0.239 0.000 1.175 184 F HN -0.123 nan 8.300 nan 0.000 0.468 185 D N 0.798 121.386 120.400 0.314 0.000 2.323 185 D HA 0.040 4.678 4.640 -0.004 0.000 0.209 185 D C 0.151 176.596 176.300 0.242 0.000 0.973 185 D CA 0.911 55.068 54.000 0.261 0.000 0.874 185 D CB 0.217 41.093 40.800 0.127 0.000 0.930 185 D HN 0.436 nan 8.370 nan 0.000 0.521 186 C N -1.804 117.572 119.300 0.127 0.000 3.311 186 C HA 0.765 5.223 4.460 -0.004 0.000 0.325 186 C C -1.403 173.464 174.990 -0.204 0.000 1.352 186 C CA -1.467 57.410 59.018 -0.234 0.000 1.308 186 C CB 0.968 28.572 27.740 -0.227 0.000 1.619 186 C HN 0.064 nan 8.230 nan 0.000 0.469 187 F N 1.432 121.059 119.950 -0.537 0.000 2.562 187 F HA 0.808 5.333 4.527 -0.003 0.000 0.319 187 F C -1.452 174.175 175.800 -0.288 0.000 1.154 187 F CA -0.832 56.972 58.000 -0.326 0.000 0.931 187 F CB 1.229 40.095 39.000 -0.224 0.000 1.198 187 F HN 0.721 nan 8.300 nan 0.000 0.444 188 L N 6.018 126.737 121.223 -0.840 0.000 2.372 188 L HA 0.418 4.756 4.340 -0.004 0.000 0.274 188 L C -1.263 175.179 176.870 -0.712 0.000 0.988 188 L CA -0.633 53.842 54.840 -0.608 0.000 0.833 188 L CB 1.775 43.551 42.059 -0.473 0.000 1.236 188 L HN 0.490 nan 8.230 nan 0.000 0.410 189 D N 4.452 124.601 120.400 -0.419 0.000 2.432 189 D HA 0.278 4.915 4.640 -0.004 0.000 0.265 189 D C 0.415 176.633 176.300 -0.136 0.000 1.160 189 D CA -0.288 53.564 54.000 -0.247 0.000 0.911 189 D CB 1.244 41.960 40.800 -0.140 0.000 1.052 189 D HN 0.590 nan 8.370 nan 0.000 0.508 190 I N -0.127 120.373 120.570 -0.116 0.000 3.891 190 I HA 0.339 4.507 4.170 -0.004 0.000 0.331 190 I C 0.279 176.387 176.117 -0.016 0.000 1.406 190 I CA -0.652 60.618 61.300 -0.049 0.000 1.139 190 I CB 0.078 38.068 38.000 -0.015 0.000 1.056 190 I HN -0.183 nan 8.210 nan 0.000 0.399 191 R N 2.258 122.734 120.500 -0.041 0.000 2.522 191 R HA 0.140 4.478 4.340 -0.004 0.000 0.284 191 R C -1.490 174.812 176.300 0.003 0.000 1.032 191 R CA -1.123 54.972 56.100 -0.008 0.000 1.049 191 R CB 0.030 30.296 30.300 -0.056 0.000 0.956 191 R HN 0.096 nan 8.270 nan 0.000 0.422 192 P HA -0.124 nan 4.420 nan 0.000 0.215 192 P C 0.599 177.905 177.300 0.010 0.000 1.153 192 P CA 1.084 64.196 63.100 0.021 0.000 0.853 192 P CB 0.204 31.922 31.700 0.030 0.000 0.788 193 G N 1.119 109.927 108.800 0.013 0.000 2.985 193 G HA2 0.072 4.029 3.960 -0.004 0.000 0.282 193 G HA3 0.072 4.029 3.960 -0.004 0.000 0.282 193 G C -0.477 174.413 174.900 -0.017 0.000 0.791 193 G CA -0.477 44.626 45.100 0.003 0.000 1.934 193 G HN 0.193 nan 8.290 nan 0.000 0.563 194 K N 2.451 122.836 120.400 -0.024 0.000 2.320 194 K HA 0.014 4.331 4.320 -0.004 0.000 0.273 194 K C 1.015 177.581 176.600 -0.057 0.000 1.146 194 K CA 0.101 56.361 56.287 -0.045 0.000 1.144 194 K CB 0.442 32.919 32.500 -0.038 0.000 0.878 194 K HN 0.273 nan 8.250 nan 0.000 0.458 195 M N 1.726 121.279 119.600 -0.079 0.000 2.516 195 M HA 0.063 4.541 4.480 -0.004 0.000 0.259 195 M C 0.241 176.465 176.300 -0.127 0.000 1.146 195 M CA -0.131 55.116 55.300 -0.088 0.000 1.122 195 M CB -0.375 32.175 32.600 -0.083 0.000 1.341 195 M HN 0.501 nan 8.290 nan 0.000 0.478 196 L N 2.397 123.529 121.223 -0.152 0.000 2.499 196 L HA 0.056 4.394 4.340 -0.004 0.000 0.273 196 L C 0.120 176.853 176.870 -0.228 0.000 1.195 196 L CA 0.711 55.436 54.840 -0.191 0.000 0.882 196 L CB 0.139 42.099 42.059 -0.165 0.000 1.133 196 L HN 0.145 nan 8.230 nan 0.000 0.483 197 R N 3.990 124.284 120.500 -0.344 0.000 2.540 197 R HA 0.286 4.624 4.340 -0.004 0.000 0.287 197 R C 1.092 177.003 176.300 -0.648 0.000 0.980 197 R CA -0.676 55.085 56.100 -0.564 0.000 0.966 197 R CB 0.907 30.637 30.300 -0.950 0.000 1.106 197 R HN 0.705 nan 8.270 nan 0.000 0.480 198 I N 1.833 122.061 120.570 -0.570 0.000 2.194 198 I HA -0.343 3.825 4.170 -0.004 0.000 0.246 198 I C 1.354 177.186 176.117 -0.475 0.000 1.093 198 I CA 1.694 62.738 61.300 -0.426 0.000 1.355 198 I CB -0.022 37.788 38.000 -0.317 0.000 1.046 198 I HN 0.758 nan 8.210 nan 0.000 0.413 199 Y N -1.192 118.967 120.300 -0.235 0.000 2.509 199 Y HA 0.018 4.566 4.550 -0.003 0.000 0.293 199 Y C 1.792 177.587 175.900 -0.174 0.000 1.133 199 Y CA 0.605 58.557 58.100 -0.246 0.000 1.283 199 Y CB -1.326 37.017 38.460 -0.194 0.000 1.001 199 Y HN 0.171 nan 8.280 nan 0.000 0.555 200 D N 0.304 120.589 120.400 -0.191 0.000 2.346 200 D HA 0.159 4.796 4.640 -0.004 0.000 0.206 200 D C 1.930 178.128 176.300 -0.171 0.000 1.001 200 D CA 0.970 54.905 54.000 -0.108 0.000 0.871 200 D CB 0.306 41.034 40.800 -0.119 0.000 0.943 200 D HN 0.498 nan 8.370 nan 0.000 0.518 201 A N 0.863 123.559 122.820 -0.208 0.000 1.942 201 A HA 0.322 4.640 4.320 -0.004 0.000 0.209 201 A C 2.237 179.744 177.584 -0.127 0.000 1.214 201 A CA 1.037 52.968 52.037 -0.178 0.000 0.686 201 A CB -0.348 18.557 19.000 -0.157 0.000 0.871 201 A HN 0.132 nan 8.150 nan 0.000 0.460 202 A N 0.511 123.252 122.820 -0.131 0.000 1.873 202 A HA 0.019 4.336 4.320 -0.004 0.000 0.218 202 A C 2.490 180.091 177.584 0.029 0.000 1.193 202 A CA 2.601 54.602 52.037 -0.058 0.000 0.629 202 A CB -1.126 17.761 19.000 -0.188 0.000 0.826 202 A HN 1.091 nan 8.150 nan 0.000 0.447 203 A N -0.947 121.877 122.820 0.006 0.000 1.898 203 A HA 0.185 4.503 4.320 -0.004 0.000 0.216 203 A C 2.420 180.034 177.584 0.049 0.000 1.181 203 A CA 1.851 53.936 52.037 0.080 0.000 0.620 203 A CB -1.330 17.715 19.000 0.075 0.000 0.819 203 A HN 0.817 nan 8.150 nan 0.000 0.442 204 G N -0.878 107.883 108.800 -0.066 0.000 2.443 204 G HA2 0.005 3.963 3.960 -0.004 0.000 0.219 204 G HA3 0.005 3.963 3.960 -0.004 0.000 0.219 204 G C 1.432 176.280 174.900 -0.087 0.000 1.131 204 G CA 1.049 46.060 45.100 -0.148 0.000 0.775 204 G HN 0.286 nan 8.290 nan 0.000 0.547 205 V N 0.181 120.076 119.914 -0.031 0.000 2.307 205 V HA -0.085 4.032 4.120 -0.004 0.000 0.245 205 V C 2.270 178.409 176.094 0.075 0.000 1.045 205 V CA 1.619 63.937 62.300 0.030 0.000 1.024 205 V CB -0.549 31.305 31.823 0.052 0.000 0.651 205 V HN 0.360 nan 8.190 nan 0.000 0.449 206 F N 0.632 120.570 119.950 -0.020 0.000 2.069 206 F HA -0.198 4.327 4.527 -0.004 0.000 0.298 206 F C 2.101 177.878 175.800 -0.039 0.000 1.113 206 F CA 1.809 59.806 58.000 -0.005 0.000 1.214 206 F CB -0.342 38.665 39.000 0.012 0.000 0.978 206 F HN 0.059 nan 8.300 nan 0.000 0.474 207 I N 0.034 120.559 120.570 -0.075 0.000 2.226 207 I HA -0.313 3.855 4.170 -0.004 0.000 0.245 207 I C 2.651 178.628 176.117 -0.235 0.000 1.100 207 I CA 1.306 62.493 61.300 -0.189 0.000 1.374 207 I CB -0.962 36.974 38.000 -0.107 0.000 1.057 207 I HN 0.209 nan 8.210 nan 0.000 0.413 208 A N 0.249 122.965 122.820 -0.173 0.000 1.902 208 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 208 A C 2.245 179.721 177.584 -0.180 0.000 1.181 208 A CA 1.776 53.694 52.037 -0.198 0.000 0.623 208 A CB -0.600 18.400 19.000 0.000 0.000 0.818 208 A HN 0.440 nan 8.150 nan 0.000 0.443 209 E N -0.407 119.709 120.200 -0.140 0.000 2.077 209 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 209 E C 1.790 178.254 176.600 -0.228 0.000 0.989 209 E CA 1.048 57.364 56.400 -0.141 0.000 0.800 209 E CB -0.028 29.603 29.700 -0.115 0.000 0.746 209 E HN 0.274 nan 8.360 nan 0.000 0.452 210 K N 0.082 120.264 120.400 -0.364 0.000 2.283 210 K HA -0.023 4.294 4.320 -0.004 0.000 0.202 210 K C 1.580 178.022 176.600 -0.262 0.000 1.048 210 K CA 0.745 56.829 56.287 -0.340 0.000 0.948 210 K CB -0.002 32.229 32.500 -0.449 0.000 0.742 210 K HN 0.057 nan 8.250 nan 0.000 0.458 211 A N -0.003 122.658 122.820 -0.265 0.000 2.259 211 A HA 0.296 4.614 4.320 -0.004 0.000 0.208 211 A C 1.292 178.752 177.584 -0.208 0.000 1.201 211 A CA 0.942 52.827 52.037 -0.255 0.000 0.824 211 A CB -0.222 18.600 19.000 -0.296 0.000 0.838 211 A HN 0.350 nan 8.150 nan 0.000 0.485 212 G N -2.102 106.600 108.800 -0.164 0.000 2.179 212 G HA2 -0.028 3.929 3.960 -0.004 0.000 0.220 212 G HA3 -0.028 3.929 3.960 -0.004 0.000 0.220 212 G C 0.674 175.544 174.900 -0.051 0.000 0.990 212 G CA 0.097 45.137 45.100 -0.101 0.000 0.646 212 G HN 1.351 nan 8.290 nan 0.000 0.517 213 G N -0.182 108.590 108.800 -0.047 0.000 2.507 213 G HA2 0.531 4.489 3.960 -0.004 0.000 0.271 213 G HA3 0.531 4.489 3.960 -0.004 0.000 0.271 213 G C -0.049 174.919 174.900 0.113 0.000 1.189 213 G CA 0.176 45.363 45.100 0.145 0.000 0.859 213 G HN 0.570 nan 8.290 nan 0.000 0.542 214 K N 0.012 120.482 120.400 0.117 0.000 2.258 214 K HA 0.494 4.812 4.320 -0.004 0.000 0.284 214 K C -0.997 175.610 176.600 0.010 0.000 1.051 214 K CA -0.422 55.840 56.287 -0.042 0.000 0.923 214 K CB 1.047 33.413 32.500 -0.224 0.000 1.046 214 K HN 0.174 nan 8.250 nan 0.000 0.474 215 V N 4.125 124.038 119.914 -0.002 0.000 2.567 215 V HA 0.369 4.487 4.120 -0.004 0.000 0.298 215 V C -0.424 175.704 176.094 0.055 0.000 1.047 215 V CA -0.720 61.632 62.300 0.086 0.000 0.880 215 V CB 1.267 33.167 31.823 0.127 0.000 1.009 215 V HN 1.066 nan 8.190 nan 0.000 0.429 216 T N 0.188 114.814 114.554 0.120 0.000 2.716 216 T HA 0.753 5.101 4.350 -0.004 0.000 0.286 216 T C -0.299 174.469 174.700 0.114 0.000 1.052 216 T CA -0.618 61.543 62.100 0.101 0.000 1.024 216 T CB 2.315 71.245 68.868 0.103 0.000 1.349 216 T HN 0.509 nan 8.240 nan 0.000 0.525 217 E N -0.393 119.856 120.200 0.083 0.000 2.816 217 E HA 0.247 4.595 4.350 -0.004 0.000 0.260 217 E C 0.984 177.621 176.600 0.062 0.000 1.414 217 E CA -0.627 55.808 56.400 0.059 0.000 1.074 217 E CB -0.121 29.605 29.700 0.042 0.000 1.123 217 E HN 0.538 nan 8.360 nan 0.000 0.664 218 L N 0.893 122.136 121.223 0.034 0.000 2.217 218 L HA -0.034 4.304 4.340 -0.004 0.000 0.211 218 L C 1.010 177.895 176.870 0.026 0.000 1.107 218 L CA 2.135 56.986 54.840 0.019 0.000 0.783 218 L CB -0.604 41.460 42.059 0.008 0.000 0.919 218 L HN 0.667 nan 8.230 nan 0.000 0.442 219 D N -2.450 117.974 120.400 0.039 0.000 2.369 219 D HA 0.216 4.854 4.640 -0.004 0.000 0.211 219 D C 1.495 177.836 176.300 0.068 0.000 1.077 219 D CA 0.692 54.717 54.000 0.042 0.000 0.842 219 D CB 0.127 40.947 40.800 0.033 0.000 0.947 219 D HN 0.246 nan 8.370 nan 0.000 0.509 220 G N 0.101 108.962 108.800 0.101 0.000 2.184 220 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.206 220 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.206 220 G C -0.112 174.839 174.900 0.084 0.000 0.995 220 G CA -0.265 44.921 45.100 0.144 0.000 0.651 220 G HN 0.388 nan 8.290 nan 0.000 0.511 221 E N 1.129 121.367 120.200 0.063 0.000 2.398 221 E HA 0.401 4.748 4.350 -0.004 0.000 0.263 221 E C 0.814 177.439 176.600 0.042 0.000 1.046 221 E CA 0.431 56.858 56.400 0.044 0.000 0.908 221 E CB 0.895 30.616 29.700 0.035 0.000 0.963 221 E HN 0.248 nan 8.360 nan 0.000 0.431 222 S N 1.895 117.614 115.700 0.032 0.000 2.568 222 S HA -0.004 4.464 4.470 -0.004 0.000 0.282 222 S C 0.699 175.322 174.600 0.038 0.000 1.338 222 S CA -0.294 57.925 58.200 0.031 0.000 1.045 222 S CB 0.303 63.520 63.200 0.028 0.000 0.873 222 S HN 0.471 nan 8.310 nan 0.000 0.516 223 L N 4.105 125.356 121.223 0.047 0.000 2.653 223 L HA 0.287 4.625 4.340 -0.004 0.000 0.231 223 L C 2.189 179.096 176.870 0.063 0.000 1.153 223 L CA 0.166 55.039 54.840 0.054 0.000 0.933 223 L CB -0.443 41.654 42.059 0.063 0.000 1.175 223 L HN 0.900 nan 8.230 nan 0.000 0.473 224 G N -0.100 108.734 108.800 0.057 0.000 2.464 224 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.217 224 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.217 224 G C 1.253 176.180 174.900 0.044 0.000 1.138 224 G CA 0.185 45.321 45.100 0.061 0.000 0.793 224 G HN 0.286 nan 8.290 nan 0.000 0.539 225 N N 0.380 119.100 118.700 0.034 0.000 2.412 225 N HA 0.052 4.790 4.740 -0.004 0.000 0.184 225 N C 0.623 176.150 175.510 0.027 0.000 1.101 225 N CA 0.231 53.294 53.050 0.020 0.000 0.881 225 N CB 0.178 38.675 38.487 0.016 0.000 0.969 225 N HN 0.096 nan 8.380 nan 0.000 0.459 226 K N 1.491 121.919 120.400 0.046 0.000 2.436 226 K HA 0.089 4.407 4.320 -0.004 0.000 0.275 226 K C 0.339 176.995 176.600 0.093 0.000 0.999 226 K CA 0.385 56.704 56.287 0.054 0.000 0.980 226 K CB 0.879 33.407 32.500 0.048 0.000 0.919 226 K HN 0.028 nan 8.250 nan 0.000 0.484 227 K N 1.229 121.682 120.400 0.090 0.000 2.208 227 K HA 0.287 4.605 4.320 -0.004 0.000 0.247 227 K C 0.976 177.735 176.600 0.265 0.000 0.953 227 K CA -0.516 55.850 56.287 0.131 0.000 0.837 227 K CB 0.861 33.385 32.500 0.040 0.000 1.131 227 K HN 0.372 nan 8.250 nan 0.000 0.431 228 F N 0.903 120.814 119.950 -0.064 0.000 2.259 228 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 228 F C 1.429 177.268 175.800 0.065 0.000 1.088 228 F CA 0.222 58.232 58.000 0.016 0.000 1.358 228 F CB 0.174 39.209 39.000 0.060 0.000 1.040 228 F HN 0.648 nan 8.300 nan 0.000 0.505 229 D N 1.005 121.533 120.400 0.213 0.000 1.536 229 D HA -0.078 4.560 4.640 -0.004 0.000 0.316 229 D C 0.998 177.367 176.300 0.115 0.000 1.120 229 D CA 0.957 55.054 54.000 0.161 0.000 0.929 229 D CB -0.450 40.420 40.800 0.117 0.000 1.553 229 D HN 0.226 nan 8.370 nan 0.000 0.511 230 M N -1.995 117.651 119.600 0.077 0.000 2.314 230 M HA 0.212 4.690 4.480 -0.004 0.000 0.222 230 M C 1.649 177.968 176.300 0.031 0.000 1.698 230 M CA -0.278 55.060 55.300 0.063 0.000 1.862 230 M CB -0.201 32.438 32.600 0.066 0.000 1.220 230 M HN 0.088 nan 8.290 nan 0.000 0.907 231 Q N 1.617 121.434 119.800 0.028 0.000 2.376 231 Q HA -0.201 4.136 4.340 -0.004 0.000 0.218 231 Q C -0.598 175.402 176.000 -0.000 0.000 1.024 231 Q CA 2.223 58.036 55.803 0.016 0.000 0.989 231 Q CB -0.640 28.107 28.738 0.016 0.000 0.993 231 Q HN 0.592 nan 8.270 nan 0.000 0.421 232 E N 1.154 121.350 120.200 -0.007 0.000 2.227 232 E HA 0.286 4.634 4.350 -0.004 0.000 0.282 232 E C -0.338 176.232 176.600 -0.050 0.000 1.015 232 E CA -0.311 56.077 56.400 -0.021 0.000 0.823 232 E CB 1.057 30.750 29.700 -0.012 0.000 1.081 232 E HN 0.302 nan 8.360 nan 0.000 0.396 233 R N 1.758 122.224 120.500 -0.057 0.000 2.674 233 R HA 0.566 4.903 4.340 -0.004 0.000 0.266 233 R C 0.220 176.474 176.300 -0.077 0.000 1.016 233 R CA -0.888 55.157 56.100 -0.091 0.000 1.062 233 R CB 1.069 31.317 30.300 -0.086 0.000 1.142 233 R HN 0.370 nan 8.270 nan 0.000 0.517 234 L N 1.071 122.238 121.223 -0.094 0.000 2.352 234 L HA 0.423 4.761 4.340 -0.004 0.000 0.269 234 L C 0.154 176.993 176.870 -0.052 0.000 1.034 234 L CA -0.991 53.811 54.840 -0.063 0.000 0.806 234 L CB 1.028 43.048 42.059 -0.064 0.000 1.244 234 L HN 0.373 nan 8.230 nan 0.000 0.447 235 N N 1.590 120.274 118.700 -0.027 0.000 2.417 235 N HA 0.644 5.382 4.740 -0.004 0.000 0.300 235 N C -1.024 174.489 175.510 0.005 0.000 1.102 235 N CA -0.360 52.676 53.050 -0.022 0.000 0.886 235 N CB 2.553 41.030 38.487 -0.017 0.000 1.203 235 N HN 0.424 nan 8.380 nan 0.000 0.496 236 I N 1.117 121.695 120.570 0.013 0.000 2.582 236 I HA 0.347 4.515 4.170 -0.004 0.000 0.292 236 I C -0.746 175.384 176.117 0.021 0.000 1.066 236 I CA -0.915 60.424 61.300 0.066 0.000 1.053 236 I CB 2.471 40.584 38.000 0.190 0.000 1.241 236 I HN -0.013 nan 8.210 nan 0.000 0.421 237 V N 5.013 124.959 119.914 0.053 0.000 2.398 237 V HA 0.597 4.714 4.120 -0.004 0.000 0.282 237 V C -0.175 175.971 176.094 0.087 0.000 1.014 237 V CA -0.373 61.916 62.300 -0.018 0.000 0.838 237 V CB 1.421 33.189 31.823 -0.091 0.000 1.018 237 V HN 0.806 nan 8.190 nan 0.000 0.432 238 A N 4.006 126.795 122.820 -0.053 0.000 2.331 238 A HA 1.046 5.364 4.320 -0.004 0.000 0.320 238 A C -0.164 177.114 177.584 -0.510 0.000 1.138 238 A CA 0.101 52.037 52.037 -0.168 0.000 0.790 238 A CB 1.682 20.548 19.000 -0.223 0.000 1.206 238 A HN 1.670 nan 8.150 nan 0.000 0.470 239 A N 2.319 125.023 122.820 -0.192 0.000 2.567 239 A HA 0.594 4.912 4.320 -0.004 0.000 0.291 239 A C -0.481 177.304 177.584 0.336 0.000 1.048 239 A CA -0.398 51.635 52.037 -0.007 0.000 0.661 239 A CB 0.227 19.249 19.000 0.037 0.000 1.288 239 A HN 1.793 nan 8.150 nan 0.000 0.424 240 N N 0.774 119.680 118.700 0.344 0.000 2.340 240 N HA 0.128 4.866 4.740 -0.004 0.000 0.236 240 N C 0.553 176.168 175.510 0.175 0.000 1.296 240 N CA 0.419 53.611 53.050 0.236 0.000 0.896 240 N CB 0.486 39.077 38.487 0.172 0.000 1.127 240 N HN 0.557 nan 8.380 nan 0.000 0.442 241 E N 0.320 120.587 120.200 0.112 0.000 2.118 241 E HA -0.198 4.149 4.350 -0.004 0.000 0.195 241 E C 1.030 177.691 176.600 0.101 0.000 0.992 241 E CA 1.257 57.705 56.400 0.081 0.000 0.804 241 E CB -0.122 29.602 29.700 0.041 0.000 0.741 241 E HN 0.617 nan 8.360 nan 0.000 0.458 242 K N 0.216 120.672 120.400 0.094 0.000 2.167 242 K HA -0.056 4.262 4.320 -0.004 0.000 0.203 242 K C 2.119 178.779 176.600 0.099 0.000 1.052 242 K CA 0.312 56.650 56.287 0.085 0.000 0.956 242 K CB -0.035 32.505 32.500 0.067 0.000 0.735 242 K HN 0.060 nan 8.250 nan 0.000 0.451 243 L N 0.287 121.581 121.223 0.118 0.000 2.307 243 L HA -0.021 4.317 4.340 -0.004 0.000 0.211 243 L C 2.255 179.188 176.870 0.104 0.000 1.099 243 L CA 1.278 56.182 54.840 0.107 0.000 0.816 243 L CB -0.418 41.706 42.059 0.108 0.000 0.952 243 L HN 0.205 nan 8.230 nan 0.000 0.455 244 H N 1.139 120.236 119.070 0.046 0.000 2.290 244 H HA -0.080 4.474 4.556 -0.004 0.000 0.298 244 H C -0.726 174.621 175.328 0.032 0.000 1.087 244 H CA 2.385 58.451 56.048 0.030 0.000 1.291 244 H CB -1.015 28.767 29.762 0.033 0.000 1.369 244 H HN 0.253 nan 8.280 nan 0.000 0.492 245 P HA -0.133 nan 4.420 nan 0.000 0.216 245 P C 1.465 178.793 177.300 0.047 0.000 1.150 245 P CA 1.720 64.897 63.100 0.128 0.000 0.837 245 P CB -0.129 31.636 31.700 0.108 0.000 0.786 246 K N -0.525 119.900 120.400 0.042 0.000 2.057 246 K HA -0.038 4.279 4.320 -0.004 0.000 0.206 246 K C 2.272 178.875 176.600 0.004 0.000 1.050 246 K CA 0.986 57.290 56.287 0.028 0.000 0.935 246 K CB -0.649 31.878 32.500 0.045 0.000 0.715 246 K HN 0.137 nan 8.250 nan 0.000 0.439 247 L N 1.082 122.285 121.223 -0.034 0.000 2.083 247 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 247 L C 2.279 179.102 176.870 -0.078 0.000 1.083 247 L CA 1.030 55.836 54.840 -0.057 0.000 0.752 247 L CB -0.400 41.572 42.059 -0.144 0.000 0.899 247 L HN 0.205 nan 8.230 nan 0.000 0.433 248 L N -0.813 120.333 121.223 -0.129 0.000 2.042 248 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 248 L C 2.688 179.551 176.870 -0.012 0.000 1.076 248 L CA 1.257 56.052 54.840 -0.074 0.000 0.749 248 L CB -0.578 41.456 42.059 -0.041 0.000 0.893 248 L HN 0.333 nan 8.230 nan 0.000 0.432 249 E N 0.100 120.300 120.200 0.001 0.000 2.047 249 E HA -0.230 4.118 4.350 -0.004 0.000 0.191 249 E C 2.148 178.761 176.600 0.021 0.000 0.987 249 E CA 1.103 57.511 56.400 0.013 0.000 0.799 249 E CB -0.251 29.458 29.700 0.015 0.000 0.752 249 E HN 0.293 nan 8.360 nan 0.000 0.449 250 L N 2.049 123.290 121.223 0.031 0.000 2.081 250 L HA -0.146 4.192 4.340 -0.004 0.000 0.212 250 L C 2.180 179.112 176.870 0.104 0.000 1.080 250 L CA 1.560 56.435 54.840 0.060 0.000 0.754 250 L CB -0.502 41.604 42.059 0.078 0.000 0.893 250 L HN 0.181 nan 8.230 nan 0.000 0.433 251 I N -3.031 117.600 120.570 0.101 0.000 3.735 251 I HA 0.064 4.232 4.170 -0.004 0.000 0.310 251 I C 0.853 177.011 176.117 0.068 0.000 1.270 251 I CA -0.128 61.251 61.300 0.131 0.000 1.207 251 I CB -0.671 37.395 38.000 0.109 0.000 1.013 251 I HN 0.086 nan 8.210 nan 0.000 0.452 252 K N 0.000 120.424 120.400 0.040 0.000 2.780 252 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 252 K CA 0.000 56.299 56.287 0.020 0.000 0.838 252 K CB 0.000 32.508 32.500 0.012 0.000 1.064 252 K HN 0.000 nan 8.250 nan 0.000 0.543