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 1qg8_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKVSVIMTSY NKSDYVAKSI SSILSQTFSD FELFIMDDNS NEETLNVIRP DATA SEQUENCE FLNDNRVRFY QSDISGVKER TEKTRYAALI NQAIEMAEGE YITYATDDNI DATA SEQUENCE YMPDRLLKMV RELDTHPEKA VIYSASKTYH LNXXXDIVKE TVRPAAQVTW DATA SEQUENCE NAPcAIDHCS VMHRYSVLEK VKEKFGSYWD ESPAFYRIGD ARFFWRVNHF DATA SEQUENCE YPFYPLDEEL DLNYITXXXX XXXXXXXXXX EFVRNLPPQR NcRELRESLK DATA SEQUENCE KLGMG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.322 177.300 0.037 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 K N -0.031 120.425 120.400 0.094 0.000 2.076 3 K HA 0.180 4.496 4.320 -0.006 0.000 0.204 3 K C 0.384 177.017 176.600 0.055 0.000 1.051 3 K CA 1.467 57.788 56.287 0.057 0.000 0.949 3 K CB -0.125 32.516 32.500 0.234 0.000 0.726 3 K HN 0.309 nan 8.250 nan 0.000 0.443 4 V N 0.845 120.885 119.914 0.210 0.000 2.628 4 V HA 0.374 4.490 4.120 -0.006 0.000 0.306 4 V C -0.873 175.360 176.094 0.232 0.000 1.045 4 V CA -0.959 61.468 62.300 0.211 0.000 0.905 4 V CB 1.943 33.924 31.823 0.263 0.000 0.997 4 V HN 0.079 nan 8.190 nan 0.000 0.436 5 S N 2.979 118.785 115.700 0.177 0.000 2.438 5 S HA 0.557 5.023 4.470 -0.006 0.000 0.316 5 S C -0.385 174.303 174.600 0.147 0.000 1.084 5 S CA -0.483 57.856 58.200 0.231 0.000 1.107 5 S CB 1.473 64.845 63.200 0.286 0.000 0.981 5 S HN 0.459 nan 8.310 nan 0.000 0.466 6 V N 5.184 125.202 119.914 0.173 0.000 2.383 6 V HA 0.412 4.528 4.120 -0.006 0.000 0.275 6 V C -0.143 176.050 176.094 0.165 0.000 1.036 6 V CA -0.472 61.878 62.300 0.083 0.000 0.889 6 V CB 0.869 32.679 31.823 -0.023 0.000 0.985 6 V HN 0.778 nan 8.190 nan 0.000 0.459 7 I N 6.026 126.649 120.570 0.087 0.000 2.328 7 I HA 0.438 4.604 4.170 -0.006 0.000 0.287 7 I C -0.076 176.122 176.117 0.135 0.000 1.012 7 I CA -0.019 61.363 61.300 0.136 0.000 1.195 7 I CB 1.197 39.206 38.000 0.015 0.000 1.350 7 I HN 0.572 nan 8.210 nan 0.000 0.464 8 M N 7.050 126.725 119.600 0.125 0.000 2.268 8 M HA 0.444 4.921 4.480 -0.006 0.000 0.344 8 M C -0.461 175.881 176.300 0.070 0.000 1.106 8 M CA -0.308 55.033 55.300 0.069 0.000 1.010 8 M CB 1.570 34.176 32.600 0.010 0.000 1.649 8 M HN 0.603 nan 8.290 nan 0.000 0.443 9 T N 1.249 115.825 114.554 0.036 0.000 2.867 9 T HA 0.583 4.929 4.350 -0.006 0.000 0.282 9 T C -0.405 174.315 174.700 0.032 0.000 1.000 9 T CA -0.795 61.326 62.100 0.034 0.000 1.042 9 T CB 1.531 70.412 68.868 0.022 0.000 0.973 9 T HN 0.635 nan 8.240 nan 0.000 0.465 10 S N 2.020 117.770 115.700 0.083 0.000 2.557 10 S HA 0.614 5.080 4.470 -0.006 0.000 0.291 10 S C -1.952 172.774 174.600 0.209 0.000 1.116 10 S CA -0.756 57.512 58.200 0.113 0.000 0.992 10 S CB 1.113 64.393 63.200 0.133 0.000 1.028 10 S HN 0.834 nan 8.310 nan 0.000 0.484 11 Y N 4.688 125.000 120.300 0.019 0.000 2.274 11 Y HA 0.340 4.887 4.550 -0.005 0.000 0.323 11 Y C -0.223 175.683 175.900 0.011 0.000 1.171 11 Y CA -0.674 57.438 58.100 0.020 0.000 1.163 11 Y CB 0.409 38.875 38.460 0.011 0.000 1.183 11 Y HN 0.877 nan 8.280 nan 0.000 0.424 12 N N 3.665 122.199 118.700 -0.276 0.000 2.740 12 N HA -0.223 4.514 4.740 -0.006 0.000 0.248 12 N C -0.898 174.514 175.510 -0.164 0.000 1.062 12 N CA 1.186 54.031 53.050 -0.342 0.000 0.704 12 N CB -0.572 37.487 38.487 -0.713 0.000 0.968 12 N HN 0.722 nan 8.380 nan 0.000 0.547 13 K N -0.390 119.985 120.400 -0.042 0.000 3.122 13 K HA 0.189 4.505 4.320 -0.006 0.000 0.193 13 K C 1.108 177.765 176.600 0.094 0.000 1.141 13 K CA 0.189 56.507 56.287 0.051 0.000 0.975 13 K CB 0.425 32.964 32.500 0.065 0.000 1.173 13 K HN 0.280 nan 8.250 nan 0.000 0.546 14 S N 0.010 115.734 115.700 0.040 0.000 2.402 14 S HA -0.188 4.278 4.470 -0.006 0.000 0.233 14 S C 1.162 175.771 174.600 0.015 0.000 1.030 14 S CA 1.347 59.565 58.200 0.030 0.000 1.003 14 S CB -0.029 63.174 63.200 0.005 0.000 0.813 14 S HN 0.309 nan 8.310 nan 0.000 0.477 15 D N -0.413 119.980 120.400 -0.011 0.000 2.355 15 D HA 0.114 4.750 4.640 -0.006 0.000 0.218 15 D C 0.613 176.713 176.300 -0.334 0.000 1.004 15 D CA 0.696 54.591 54.000 -0.176 0.000 0.880 15 D CB 0.010 40.646 40.800 -0.273 0.000 0.911 15 D HN 0.619 nan 8.370 nan 0.000 0.528 16 Y N -1.041 119.253 120.300 -0.011 0.000 2.452 16 Y HA 0.086 4.633 4.550 -0.004 0.000 0.262 16 Y C 1.926 177.814 175.900 -0.021 0.000 1.089 16 Y CA -0.129 57.966 58.100 -0.009 0.000 1.262 16 Y CB 0.254 38.710 38.460 -0.006 0.000 1.236 16 Y HN -0.224 nan 8.280 nan 0.000 0.512 17 V N 0.355 120.339 119.914 0.117 0.000 2.490 17 V HA -0.257 3.859 4.120 -0.006 0.000 0.250 17 V C 2.202 178.259 176.094 -0.062 0.000 1.061 17 V CA 2.073 64.389 62.300 0.027 0.000 1.064 17 V CB -0.538 31.303 31.823 0.030 0.000 0.670 17 V HN 0.396 nan 8.190 nan 0.000 0.461 18 A N 0.013 122.829 122.820 -0.007 0.000 1.877 18 A HA -0.264 4.052 4.320 -0.006 0.000 0.216 18 A C 2.209 179.748 177.584 -0.075 0.000 1.186 18 A CA 2.266 54.288 52.037 -0.025 0.000 0.620 18 A CB -0.653 18.475 19.000 0.214 0.000 0.822 18 A HN 0.579 nan 8.150 nan 0.000 0.443 19 K N 0.253 120.655 120.400 0.004 0.000 2.097 19 K HA -0.083 4.234 4.320 -0.006 0.000 0.206 19 K C 2.171 178.757 176.600 -0.023 0.000 1.049 19 K CA 1.898 58.199 56.287 0.022 0.000 0.933 19 K CB -0.373 32.165 32.500 0.063 0.000 0.717 19 K HN 0.377 nan 8.250 nan 0.000 0.442 20 S N 0.440 116.111 115.700 -0.048 0.000 2.348 20 S HA -0.100 4.366 4.470 -0.006 0.000 0.221 20 S C 1.877 176.345 174.600 -0.220 0.000 1.033 20 S CA 1.594 59.730 58.200 -0.107 0.000 1.010 20 S CB -0.360 62.783 63.200 -0.093 0.000 0.891 20 S HN 0.292 nan 8.310 nan 0.000 0.442 21 I N 1.073 121.443 120.570 -0.333 0.000 2.226 21 I HA -0.184 3.982 4.170 -0.006 0.000 0.245 21 I C 2.672 178.574 176.117 -0.358 0.000 1.100 21 I CA 1.142 62.164 61.300 -0.463 0.000 1.374 21 I CB -0.451 37.015 38.000 -0.890 0.000 1.057 21 I HN 0.285 nan 8.210 nan 0.000 0.413 22 S N 0.561 116.080 115.700 -0.302 0.000 2.383 22 S HA -0.214 4.252 4.470 -0.006 0.000 0.229 22 S C 2.265 176.875 174.600 0.016 0.000 1.030 22 S CA 1.965 60.157 58.200 -0.013 0.000 1.002 22 S CB -0.375 62.883 63.200 0.097 0.000 0.829 22 S HN 0.625 nan 8.310 nan 0.000 0.467 23 S N 0.682 116.368 115.700 -0.023 0.000 2.423 23 S HA 0.011 4.477 4.470 -0.006 0.000 0.231 23 S C 1.747 176.358 174.600 0.017 0.000 1.014 23 S CA 1.115 59.332 58.200 0.028 0.000 0.965 23 S CB -0.656 62.571 63.200 0.046 0.000 0.785 23 S HN 0.624 nan 8.310 nan 0.000 0.495 24 I N 1.035 121.541 120.570 -0.107 0.000 2.339 24 I HA 0.015 4.181 4.170 -0.006 0.000 0.245 24 I C 2.264 178.403 176.117 0.036 0.000 1.096 24 I CA 0.799 62.004 61.300 -0.159 0.000 1.408 24 I CB -0.300 37.474 38.000 -0.375 0.000 1.092 24 I HN 0.237 nan 8.210 nan 0.000 0.423 25 L N 0.545 121.842 121.223 0.124 0.000 2.275 25 L HA -0.119 4.218 4.340 -0.006 0.000 0.215 25 L C 2.224 179.248 176.870 0.256 0.000 1.119 25 L CA 1.176 56.193 54.840 0.294 0.000 0.790 25 L CB -0.560 41.636 42.059 0.227 0.000 0.919 25 L HN 0.360 nan 8.230 nan 0.000 0.443 26 S N -2.191 113.619 115.700 0.182 0.000 2.634 26 S HA 0.074 4.540 4.470 -0.006 0.000 0.221 26 S C 0.803 175.509 174.600 0.178 0.000 0.952 26 S CA -0.506 57.790 58.200 0.160 0.000 0.930 26 S CB -0.113 63.160 63.200 0.123 0.000 0.780 26 S HN 0.227 nan 8.310 nan 0.000 0.498 27 Q N 2.416 122.356 119.800 0.233 0.000 2.386 27 Q HA 0.053 4.389 4.340 -0.006 0.000 0.282 27 Q C 1.496 177.636 176.000 0.235 0.000 1.050 27 Q CA 0.941 56.888 55.803 0.240 0.000 0.918 27 Q CB 0.684 29.598 28.738 0.293 0.000 1.266 27 Q HN 0.630 nan 8.270 nan 0.000 0.423 28 T N -1.154 113.518 114.554 0.197 0.000 3.035 28 T HA -0.036 4.310 4.350 -0.006 0.000 0.268 28 T C 0.556 175.379 174.700 0.204 0.000 1.109 28 T CA 0.356 62.555 62.100 0.165 0.000 1.119 28 T CB -0.023 68.924 68.868 0.132 0.000 0.900 28 T HN 0.379 nan 8.240 nan 0.000 0.503 29 F N 3.135 123.169 119.950 0.140 0.000 2.334 29 F HA 0.508 5.031 4.527 -0.007 0.000 0.367 29 F C 1.146 177.104 175.800 0.263 0.000 1.115 29 F CA -1.077 57.016 58.000 0.154 0.000 1.116 29 F CB 1.337 40.421 39.000 0.140 0.000 1.230 29 F HN 0.099 nan 8.300 nan 0.000 0.484 30 S N 1.502 117.068 115.700 -0.224 0.000 2.535 30 S HA 0.037 4.503 4.470 -0.006 0.000 0.214 30 S C 0.412 174.773 174.600 -0.398 0.000 0.980 30 S CA -0.102 58.008 58.200 -0.149 0.000 0.907 30 S CB -0.283 62.808 63.200 -0.181 0.000 0.790 30 S HN 0.622 nan 8.310 nan 0.000 0.510 31 D N 1.787 121.880 120.400 -0.510 0.000 2.619 31 D HA 0.370 5.006 4.640 -0.006 0.000 0.224 31 D C -0.531 175.843 176.300 0.123 0.000 1.133 31 D CA -0.584 53.240 54.000 -0.294 0.000 1.017 31 D CB -0.700 39.883 40.800 -0.361 0.000 1.077 31 D HN 0.442 nan 8.370 nan 0.000 0.503 32 F N -0.511 119.486 119.950 0.078 0.000 2.629 32 F HA 0.610 5.133 4.527 -0.007 0.000 0.316 32 F C -0.700 175.122 175.800 0.036 0.000 1.081 32 F CA -1.381 56.689 58.000 0.117 0.000 0.954 32 F CB 0.796 39.905 39.000 0.181 0.000 1.337 32 F HN -0.020 nan 8.300 nan 0.000 0.474 33 E N 1.640 122.008 120.200 0.280 0.000 2.195 33 E HA 0.595 4.941 4.350 -0.006 0.000 0.271 33 E C -1.845 174.899 176.600 0.239 0.000 0.923 33 E CA -1.118 55.349 56.400 0.112 0.000 0.790 33 E CB 2.641 32.284 29.700 -0.096 0.000 1.155 33 E HN 0.733 nan 8.360 nan 0.000 0.402 34 L N 3.257 124.569 121.223 0.148 0.000 2.316 34 L HA 0.432 4.768 4.340 -0.006 0.000 0.280 34 L C -1.733 175.135 176.870 -0.003 0.000 1.006 34 L CA -0.560 54.367 54.840 0.145 0.000 0.836 34 L CB 0.393 42.583 42.059 0.218 0.000 1.221 34 L HN 0.541 nan 8.230 nan 0.000 0.418 35 F N 5.829 125.863 119.950 0.140 0.000 2.438 35 F HA 0.402 4.926 4.527 -0.006 0.000 0.356 35 F C 0.493 176.370 175.800 0.128 0.000 1.099 35 F CA -0.014 58.081 58.000 0.157 0.000 1.185 35 F CB 0.735 39.799 39.000 0.108 0.000 1.115 35 F HN 0.305 nan 8.300 nan 0.000 0.526 36 I N 5.731 126.489 120.570 0.313 0.000 2.337 36 I HA 0.210 4.377 4.170 -0.006 0.000 0.285 36 I C -0.655 175.580 176.117 0.196 0.000 1.041 36 I CA -0.402 61.051 61.300 0.255 0.000 1.199 36 I CB 0.538 38.733 38.000 0.325 0.000 1.370 36 I HN 0.361 nan 8.210 nan 0.000 0.470 37 M N 4.829 124.515 119.600 0.143 0.000 2.111 37 M HA 0.273 4.750 4.480 -0.006 0.000 0.351 37 M C -0.534 175.787 176.300 0.035 0.000 1.214 37 M CA -0.435 54.901 55.300 0.060 0.000 1.120 37 M CB 0.315 32.936 32.600 0.035 0.000 1.443 37 M HN 0.358 nan 8.290 nan 0.000 0.429 38 D N 1.405 121.787 120.400 -0.029 0.000 2.198 38 D HA 0.135 4.771 4.640 -0.006 0.000 0.245 38 D C -0.245 176.087 176.300 0.054 0.000 1.079 38 D CA -0.123 53.919 54.000 0.070 0.000 0.854 38 D CB 1.191 42.094 40.800 0.171 0.000 1.148 38 D HN 0.390 nan 8.370 nan 0.000 0.456 39 D N 2.700 123.167 120.400 0.113 0.000 3.060 39 D HA 0.073 4.710 4.640 -0.006 0.000 0.245 39 D C -0.461 175.895 176.300 0.094 0.000 1.274 39 D CA -0.161 53.859 54.000 0.033 0.000 0.864 39 D CB -0.867 39.862 40.800 -0.119 0.000 1.073 39 D HN 0.425 nan 8.370 nan 0.000 0.473 40 N N -0.013 118.765 118.700 0.130 0.000 2.726 40 N HA -0.215 4.521 4.740 -0.006 0.000 0.253 40 N C -0.766 174.879 175.510 0.226 0.000 1.059 40 N CA 0.451 53.589 53.050 0.147 0.000 0.701 40 N CB -1.253 37.291 38.487 0.094 0.000 0.899 40 N HN 0.117 nan 8.380 nan 0.000 0.548 41 S N 0.166 116.012 115.700 0.245 0.000 2.608 41 S HA 0.262 4.729 4.470 -0.006 0.000 0.261 41 S C 0.641 175.302 174.600 0.102 0.000 1.314 41 S CA -0.278 58.033 58.200 0.185 0.000 0.992 41 S CB 0.331 63.613 63.200 0.136 0.000 0.935 41 S HN 0.526 nan 8.310 nan 0.000 0.564 42 N N 0.724 119.443 118.700 0.032 0.000 2.371 42 N HA 0.009 4.745 4.740 -0.006 0.000 0.243 42 N C 0.779 176.308 175.510 0.031 0.000 1.287 42 N CA -0.255 52.808 53.050 0.022 0.000 0.911 42 N CB 0.404 38.881 38.487 -0.016 0.000 1.142 42 N HN 0.811 nan 8.380 nan 0.000 0.451 43 E N 0.280 120.496 120.200 0.027 0.000 2.097 43 E HA -0.307 4.039 4.350 -0.006 0.000 0.196 43 E C 1.692 178.301 176.600 0.015 0.000 1.000 43 E CA 1.503 57.917 56.400 0.024 0.000 0.804 43 E CB 0.001 29.711 29.700 0.016 0.000 0.740 43 E HN 0.785 nan 8.360 nan 0.000 0.454 44 E N -0.887 119.317 120.200 0.007 0.000 2.110 44 E HA -0.162 4.184 4.350 -0.006 0.000 0.193 44 E C 1.778 178.385 176.600 0.011 0.000 0.988 44 E CA 1.644 58.046 56.400 0.002 0.000 0.804 44 E CB 0.055 29.752 29.700 -0.006 0.000 0.745 44 E HN 0.243 nan 8.360 nan 0.000 0.458 45 T N 1.190 115.753 114.554 0.015 0.000 2.770 45 T HA -0.068 4.278 4.350 -0.006 0.000 0.263 45 T C 1.841 176.573 174.700 0.052 0.000 1.039 45 T CA 0.882 63.002 62.100 0.032 0.000 1.142 45 T CB -0.129 68.754 68.868 0.024 0.000 0.868 45 T HN 0.156 nan 8.240 nan 0.000 0.435 46 L N 1.420 122.676 121.223 0.056 0.000 2.191 46 L HA -0.116 4.220 4.340 -0.006 0.000 0.212 46 L C 2.359 179.234 176.870 0.007 0.000 1.103 46 L CA 0.833 55.702 54.840 0.049 0.000 0.769 46 L CB -0.665 41.432 42.059 0.063 0.000 0.908 46 L HN 0.246 nan 8.230 nan 0.000 0.438 47 N N -0.294 118.411 118.700 0.010 0.000 2.216 47 N HA -0.105 4.631 4.740 -0.006 0.000 0.183 47 N C 1.923 177.436 175.510 0.005 0.000 1.017 47 N CA 1.029 54.075 53.050 -0.007 0.000 0.861 47 N CB -0.400 38.081 38.487 -0.009 0.000 0.986 47 N HN 0.133 nan 8.380 nan 0.000 0.428 48 V N 1.852 121.788 119.914 0.037 0.000 2.358 48 V HA -0.125 3.991 4.120 -0.006 0.000 0.246 48 V C 2.252 178.450 176.094 0.174 0.000 1.047 48 V CA 1.132 63.485 62.300 0.089 0.000 1.035 48 V CB -0.398 31.480 31.823 0.093 0.000 0.658 48 V HN 0.195 nan 8.190 nan 0.000 0.452 49 I N -0.333 120.317 120.570 0.135 0.000 2.394 49 I HA -0.227 3.939 4.170 -0.006 0.000 0.251 49 I C 2.707 178.887 176.117 0.105 0.000 1.136 49 I CA 1.378 62.783 61.300 0.175 0.000 1.425 49 I CB -0.462 37.578 38.000 0.066 0.000 1.079 49 I HN 0.234 nan 8.210 nan 0.000 0.425 50 R N 1.327 121.803 120.500 -0.039 0.000 2.113 50 R HA -0.202 4.135 4.340 -0.006 0.000 0.244 50 R C -0.515 175.711 176.300 -0.123 0.000 1.142 50 R CA 2.196 58.222 56.100 -0.123 0.000 0.953 50 R CB -1.284 28.951 30.300 -0.109 0.000 0.860 50 R HN 0.247 nan 8.270 nan 0.000 0.438 51 P HA -0.112 nan 4.420 nan 0.000 0.220 51 P C 0.609 177.738 177.300 -0.285 0.000 1.148 51 P CA 1.236 64.174 63.100 -0.269 0.000 0.803 51 P CB -0.130 31.321 31.700 -0.415 0.000 0.782 52 F N -0.968 118.942 119.950 -0.066 0.000 2.661 52 F HA 0.037 4.560 4.527 -0.007 0.000 0.298 52 F C 2.072 177.839 175.800 -0.054 0.000 1.137 52 F CA 0.578 58.552 58.000 -0.043 0.000 1.454 52 F CB -1.053 37.934 39.000 -0.022 0.000 1.103 52 F HN -0.186 nan 8.300 nan 0.000 0.577 53 L N -0.220 121.025 121.223 0.038 0.000 2.362 53 L HA -0.166 4.170 4.340 -0.006 0.000 0.219 53 L C 1.715 178.570 176.870 -0.026 0.000 1.134 53 L CA 0.687 55.511 54.840 -0.028 0.000 0.807 53 L CB -0.604 41.360 42.059 -0.159 0.000 0.927 53 L HN 0.193 nan 8.230 nan 0.000 0.447 54 N N -0.307 118.372 118.700 -0.036 0.000 2.512 54 N HA -0.095 4.642 4.740 -0.006 0.000 0.183 54 N C 0.567 176.066 175.510 -0.019 0.000 1.073 54 N CA 0.490 53.516 53.050 -0.040 0.000 0.911 54 N CB -0.063 38.386 38.487 -0.063 0.000 0.964 54 N HN 0.315 nan 8.380 nan 0.000 0.447 55 D N 1.547 121.957 120.400 0.015 0.000 2.343 55 D HA -0.019 4.618 4.640 -0.006 0.000 0.255 55 D C 0.842 177.141 176.300 -0.002 0.000 1.187 55 D CA -0.292 53.721 54.000 0.022 0.000 0.875 55 D CB 0.602 41.450 40.800 0.081 0.000 1.136 55 D HN 0.170 nan 8.370 nan 0.000 0.469 56 N N 3.566 122.247 118.700 -0.031 0.000 2.585 56 N HA -0.161 4.575 4.740 -0.006 0.000 0.188 56 N C 1.040 176.510 175.510 -0.066 0.000 1.102 56 N CA 0.866 53.888 53.050 -0.048 0.000 0.920 56 N CB -0.067 38.386 38.487 -0.057 0.000 0.963 56 N HN 0.341 nan 8.380 nan 0.000 0.447 57 R N -0.326 120.129 120.500 -0.075 0.000 2.297 57 R HA 0.219 4.556 4.340 -0.006 0.000 0.197 57 R C -0.297 175.982 176.300 -0.035 0.000 0.943 57 R CA -0.057 55.980 56.100 -0.104 0.000 1.038 57 R CB 0.425 30.591 30.300 -0.224 0.000 0.957 57 R HN 0.089 nan 8.270 nan 0.000 0.484 58 V N 2.318 122.235 119.914 0.004 0.000 2.488 58 V HA 0.134 4.251 4.120 -0.006 0.000 0.277 58 V C 0.412 176.498 176.094 -0.013 0.000 1.046 58 V CA -0.071 62.250 62.300 0.035 0.000 0.986 58 V CB 1.132 33.007 31.823 0.087 0.000 0.989 58 V HN 0.189 nan 8.190 nan 0.000 0.475 59 R N 4.750 125.218 120.500 -0.055 0.000 2.287 59 R HA 0.356 4.692 4.340 -0.006 0.000 0.316 59 R C -1.032 175.308 176.300 0.068 0.000 1.050 59 R CA -0.373 55.681 56.100 -0.076 0.000 0.983 59 R CB 1.060 31.187 30.300 -0.289 0.000 1.140 59 R HN 0.609 nan 8.270 nan 0.000 0.528 60 F N 3.379 123.221 119.950 -0.179 0.000 2.410 60 F HA 0.370 4.894 4.527 -0.006 0.000 0.349 60 F C -1.082 174.516 175.800 -0.336 0.000 1.117 60 F CA -0.767 57.168 58.000 -0.108 0.000 1.104 60 F CB 0.542 39.496 39.000 -0.076 0.000 1.122 60 F HN 0.315 nan 8.300 nan 0.000 0.483 61 Y N 4.401 124.315 120.300 -0.644 0.000 2.391 61 Y HA 0.396 4.942 4.550 -0.006 0.000 0.341 61 Y C -0.466 174.996 175.900 -0.730 0.000 0.965 61 Y CA -0.816 56.994 58.100 -0.483 0.000 1.067 61 Y CB 1.856 40.228 38.460 -0.145 0.000 1.199 61 Y HN 0.537 nan 8.280 nan 0.000 0.450 62 Q N 2.340 121.903 119.800 -0.396 0.000 2.340 62 Q HA 0.551 4.887 4.340 -0.006 0.000 0.268 62 Q C -0.560 175.415 176.000 -0.042 0.000 1.031 62 Q CA -0.751 54.910 55.803 -0.237 0.000 0.804 62 Q CB 1.648 30.335 28.738 -0.084 0.000 1.286 62 Q HN 0.839 nan 8.270 nan 0.000 0.448 63 S N 1.722 117.413 115.700 -0.015 0.000 2.641 63 S HA 0.156 4.622 4.470 -0.006 0.000 0.261 63 S C 0.133 174.749 174.600 0.026 0.000 1.257 63 S CA -0.215 57.988 58.200 0.006 0.000 0.983 63 S CB 1.079 64.273 63.200 -0.009 0.000 0.990 63 S HN 0.777 nan 8.310 nan 0.000 0.572 64 D N -0.619 119.795 120.400 0.023 0.000 2.538 64 D HA 0.319 4.956 4.640 -0.006 0.000 0.231 64 D C -0.153 176.162 176.300 0.025 0.000 1.229 64 D CA -0.381 53.639 54.000 0.032 0.000 0.828 64 D CB -0.122 40.697 40.800 0.032 0.000 1.035 64 D HN 0.446 nan 8.370 nan 0.000 0.495 65 I N 0.967 121.545 120.570 0.014 0.000 2.692 65 I HA 0.165 4.331 4.170 -0.006 0.000 0.284 65 I C 0.426 176.555 176.117 0.020 0.000 1.159 65 I CA 0.375 61.677 61.300 0.003 0.000 1.423 65 I CB 0.961 38.942 38.000 -0.032 0.000 1.380 65 I HN 0.013 nan 8.210 nan 0.000 0.580 66 S N 3.109 118.823 115.700 0.023 0.000 2.563 66 S HA 0.665 5.131 4.470 -0.006 0.000 0.279 66 S C -0.550 174.073 174.600 0.039 0.000 1.155 66 S CA 0.226 58.450 58.200 0.039 0.000 0.928 66 S CB 1.317 64.542 63.200 0.042 0.000 1.107 66 S HN 1.381 nan 8.310 nan 0.000 0.462 67 G N 1.816 110.647 108.800 0.053 0.000 2.629 67 G HA2 -0.064 3.893 3.960 -0.006 0.000 0.686 67 G HA3 -0.064 3.893 3.960 -0.006 0.000 0.686 67 G C 0.420 175.359 174.900 0.065 0.000 1.232 67 G CA -0.228 44.904 45.100 0.053 0.000 0.803 67 G HN 1.534 nan 8.290 nan 0.000 0.638 68 V N 1.258 121.212 119.914 0.067 0.000 2.515 68 V HA -0.043 4.073 4.120 -0.006 0.000 0.250 68 V C 2.771 178.885 176.094 0.034 0.000 1.058 68 V CA 3.132 65.480 62.300 0.079 0.000 1.064 68 V CB -0.421 31.440 31.823 0.063 0.000 0.675 68 V HN 0.895 nan 8.190 nan 0.000 0.461 69 K N -0.079 120.330 120.400 0.015 0.000 2.002 69 K HA -0.222 4.095 4.320 -0.006 0.000 0.209 69 K C 2.056 178.656 176.600 -0.000 0.000 1.048 69 K CA 2.247 58.531 56.287 -0.004 0.000 0.930 69 K CB -0.255 32.243 32.500 -0.003 0.000 0.714 69 K HN 0.625 nan 8.250 nan 0.000 0.438 70 E N -0.135 120.072 120.200 0.012 0.000 2.150 70 E HA -0.119 4.227 4.350 -0.006 0.000 0.193 70 E C 2.088 178.698 176.600 0.016 0.000 0.985 70 E CA 0.587 56.992 56.400 0.008 0.000 0.814 70 E CB 0.114 29.818 29.700 0.007 0.000 0.752 70 E HN 0.223 nan 8.360 nan 0.000 0.466 71 R N 0.259 120.789 120.500 0.050 0.000 2.189 71 R HA -0.051 4.285 4.340 -0.006 0.000 0.223 71 R C 2.011 178.413 176.300 0.169 0.000 1.092 71 R CA 1.476 57.642 56.100 0.111 0.000 0.989 71 R CB -0.295 30.124 30.300 0.198 0.000 0.876 71 R HN 0.270 nan 8.270 nan 0.000 0.457 72 T N -3.517 111.054 114.554 0.028 0.000 3.044 72 T HA 0.133 4.480 4.350 -0.006 0.000 0.260 72 T C 1.407 176.056 174.700 -0.084 0.000 1.019 72 T CA -0.258 61.770 62.100 -0.119 0.000 0.921 72 T CB 0.641 69.351 68.868 -0.264 0.000 1.053 72 T HN 0.172 nan 8.240 nan 0.000 0.533 73 E N 1.479 121.657 120.200 -0.038 0.000 2.150 73 E HA 0.004 4.350 4.350 -0.006 0.000 0.193 73 E C 0.194 176.779 176.600 -0.026 0.000 0.985 73 E CA 0.723 57.103 56.400 -0.032 0.000 0.814 73 E CB 0.260 29.949 29.700 -0.019 0.000 0.752 73 E HN 0.490 nan 8.360 nan 0.000 0.466 74 K N -0.649 119.741 120.400 -0.016 0.000 2.509 74 K HA 0.265 4.581 4.320 -0.006 0.000 0.266 74 K C -1.269 175.335 176.600 0.007 0.000 0.987 74 K CA -0.662 55.620 56.287 -0.009 0.000 0.868 74 K CB 2.087 34.577 32.500 -0.017 0.000 1.421 74 K HN -0.248 nan 8.250 nan 0.000 0.444 75 T N 2.964 117.519 114.554 0.002 0.000 2.775 75 T HA 0.059 4.406 4.350 -0.006 0.000 0.281 75 T C 1.148 175.760 174.700 -0.148 0.000 0.908 75 T CA -0.155 61.936 62.100 -0.014 0.000 1.123 75 T CB 0.214 69.003 68.868 -0.131 0.000 0.879 75 T HN 0.300 nan 8.240 nan 0.000 0.547 76 R N 2.407 122.894 120.500 -0.022 0.000 2.091 76 R HA -0.125 4.211 4.340 -0.006 0.000 0.238 76 R C 2.098 178.355 176.300 -0.070 0.000 1.136 76 R CA 1.617 57.691 56.100 -0.042 0.000 0.959 76 R CB -0.785 29.501 30.300 -0.023 0.000 0.856 76 R HN 0.897 nan 8.270 nan 0.000 0.437 77 Y N -1.006 119.310 120.300 0.027 0.000 2.352 77 Y HA 0.138 4.684 4.550 -0.006 0.000 0.292 77 Y C 2.137 177.963 175.900 -0.124 0.000 1.136 77 Y CA 0.505 58.575 58.100 -0.049 0.000 1.227 77 Y CB -0.759 37.680 38.460 -0.034 0.000 0.991 77 Y HN -0.038 nan 8.280 nan 0.000 0.545 78 A N 1.491 124.034 122.820 -0.461 0.000 1.898 78 A HA 0.043 4.359 4.320 -0.006 0.000 0.216 78 A C 2.495 179.987 177.584 -0.153 0.000 1.181 78 A CA 1.637 53.532 52.037 -0.236 0.000 0.620 78 A CB -1.314 17.624 19.000 -0.104 0.000 0.819 78 A HN 0.620 nan 8.150 nan 0.000 0.442 79 A N -0.222 122.523 122.820 -0.125 0.000 1.933 79 A HA -0.024 4.292 4.320 -0.006 0.000 0.218 79 A C 2.145 179.670 177.584 -0.099 0.000 1.175 79 A CA 1.457 53.447 52.037 -0.080 0.000 0.628 79 A CB -0.538 18.425 19.000 -0.062 0.000 0.814 79 A HN 0.471 nan 8.150 nan 0.000 0.444 80 L N -0.820 120.338 121.223 -0.109 0.000 2.109 80 L HA -0.113 4.223 4.340 -0.006 0.000 0.207 80 L C 2.435 179.196 176.870 -0.182 0.000 1.086 80 L CA 0.970 55.741 54.840 -0.115 0.000 0.760 80 L CB -0.485 41.534 42.059 -0.067 0.000 0.910 80 L HN 0.356 nan 8.230 nan 0.000 0.437 81 I N 0.139 120.549 120.570 -0.267 0.000 2.226 81 I HA -0.302 3.864 4.170 -0.006 0.000 0.245 81 I C 2.201 178.140 176.117 -0.296 0.000 1.100 81 I CA 1.128 62.188 61.300 -0.399 0.000 1.374 81 I CB -0.396 37.063 38.000 -0.902 0.000 1.057 81 I HN 0.341 nan 8.210 nan 0.000 0.413 82 N N 0.504 119.099 118.700 -0.175 0.000 2.166 82 N HA -0.246 4.491 4.740 -0.006 0.000 0.186 82 N C 1.773 177.259 175.510 -0.040 0.000 1.019 82 N CA 1.109 54.167 53.050 0.014 0.000 0.856 82 N CB -0.369 38.172 38.487 0.091 0.000 0.993 82 N HN 0.494 nan 8.380 nan 0.000 0.426 83 Q N 0.500 120.229 119.800 -0.118 0.000 2.084 83 Q HA -0.064 4.273 4.340 -0.006 0.000 0.202 83 Q C 1.800 177.617 176.000 -0.305 0.000 0.978 83 Q CA 1.635 57.336 55.803 -0.169 0.000 0.844 83 Q CB -0.057 28.573 28.738 -0.179 0.000 0.898 83 Q HN 0.347 nan 8.270 nan 0.000 0.426 84 A N 0.626 123.197 122.820 -0.415 0.000 1.930 84 A HA -0.118 4.198 4.320 -0.006 0.000 0.217 84 A C 1.979 179.157 177.584 -0.676 0.000 1.175 84 A CA 1.030 52.599 52.037 -0.780 0.000 0.627 84 A CB -0.556 17.967 19.000 -0.795 0.000 0.815 84 A HN 0.478 nan 8.150 nan 0.000 0.443 85 I N -0.531 119.814 120.570 -0.374 0.000 2.163 85 I HA -0.289 3.877 4.170 -0.006 0.000 0.243 85 I C 2.500 178.534 176.117 -0.139 0.000 1.085 85 I CA 1.899 63.038 61.300 -0.268 0.000 1.347 85 I CB -0.282 37.504 38.000 -0.357 0.000 1.044 85 I HN 0.485 nan 8.210 nan 0.000 0.408 86 E N 0.608 120.763 120.200 -0.076 0.000 2.265 86 E HA -0.204 4.143 4.350 -0.006 0.000 0.196 86 E C 2.089 178.692 176.600 0.004 0.000 0.996 86 E CA 1.015 57.434 56.400 0.032 0.000 0.832 86 E CB 0.083 29.812 29.700 0.047 0.000 0.756 86 E HN 0.479 nan 8.360 nan 0.000 0.491 87 M N -0.130 119.413 119.600 -0.094 0.000 2.441 87 M HA 0.206 4.682 4.480 -0.006 0.000 0.244 87 M C 0.576 176.961 176.300 0.142 0.000 1.122 87 M CA -0.243 55.061 55.300 0.007 0.000 1.041 87 M CB 0.750 33.347 32.600 -0.005 0.000 1.438 87 M HN -0.031 nan 8.290 nan 0.000 0.484 88 A N 1.368 124.220 122.820 0.052 0.000 2.477 88 A HA 0.086 4.403 4.320 -0.006 0.000 0.246 88 A C 0.612 178.286 177.584 0.149 0.000 1.078 88 A CA 0.110 52.275 52.037 0.213 0.000 0.770 88 A CB 0.162 19.248 19.000 0.144 0.000 1.011 88 A HN 0.500 nan 8.150 nan 0.000 0.494 89 E N 1.848 122.141 120.200 0.155 0.000 2.526 89 E HA 0.146 4.493 4.350 -0.006 0.000 0.208 89 E C 0.977 177.562 176.600 -0.026 0.000 0.997 89 E CA 0.097 56.508 56.400 0.018 0.000 0.961 89 E CB 0.689 30.412 29.700 0.038 0.000 1.030 89 E HN 0.803 nan 8.360 nan 0.000 0.483 90 G N 1.227 110.053 108.800 0.043 0.000 2.503 90 G HA2 -0.049 3.908 3.960 -0.006 0.000 0.257 90 G HA3 -0.049 3.908 3.960 -0.006 0.000 0.257 90 G C 0.418 175.300 174.900 -0.030 0.000 1.214 90 G CA -0.295 44.820 45.100 0.025 0.000 0.839 90 G HN 0.082 nan 8.290 nan 0.000 0.559 91 E N -0.037 120.109 120.200 -0.091 0.000 2.107 91 E HA -0.068 4.278 4.350 -0.006 0.000 0.191 91 E C -0.333 176.338 176.600 0.118 0.000 0.982 91 E CA 0.630 56.971 56.400 -0.098 0.000 0.809 91 E CB 0.018 29.520 29.700 -0.330 0.000 0.756 91 E HN 0.421 nan 8.360 nan 0.000 0.459 92 Y N 0.331 120.639 120.300 0.013 0.000 2.377 92 Y HA 0.369 4.915 4.550 -0.007 0.000 0.339 92 Y C 0.189 176.022 175.900 -0.111 0.000 1.011 92 Y CA -1.665 56.401 58.100 -0.057 0.000 1.093 92 Y CB 1.140 39.545 38.460 -0.091 0.000 1.201 92 Y HN -0.081 nan 8.280 nan 0.000 0.455 93 I N 2.232 122.724 120.570 -0.129 0.000 2.441 93 I HA 0.494 4.660 4.170 -0.006 0.000 0.295 93 I C 0.226 176.015 176.117 -0.547 0.000 0.994 93 I CA -0.450 60.636 61.300 -0.357 0.000 1.144 93 I CB 1.705 39.397 38.000 -0.515 0.000 1.314 93 I HN 0.554 nan 8.210 nan 0.000 0.445 94 T N 5.267 119.529 114.554 -0.486 0.000 2.883 94 T HA 0.687 5.034 4.350 -0.006 0.000 0.301 94 T C -1.560 172.874 174.700 -0.443 0.000 1.158 94 T CA -0.295 61.564 62.100 -0.402 0.000 1.007 94 T CB 1.191 69.989 68.868 -0.116 0.000 1.186 94 T HN 0.258 nan 8.240 nan 0.000 0.499 95 Y N 0.564 121.012 120.300 0.247 0.000 2.485 95 Y HA 0.813 5.359 4.550 -0.007 0.000 0.345 95 Y C 0.383 176.496 175.900 0.355 0.000 0.998 95 Y CA -0.794 57.467 58.100 0.267 0.000 1.059 95 Y CB 2.210 40.843 38.460 0.289 0.000 1.234 95 Y HN 0.892 nan 8.280 nan 0.000 0.461 96 A N 0.792 123.826 122.820 0.356 0.000 2.566 96 A HA 0.892 5.208 4.320 -0.006 0.000 0.292 96 A C -0.651 176.959 177.584 0.044 0.000 1.112 96 A CA -0.460 51.668 52.037 0.151 0.000 0.707 96 A CB 1.526 20.409 19.000 -0.196 0.000 1.302 96 A HN 0.770 nan 8.150 nan 0.000 0.409 97 T N -2.290 112.230 114.554 -0.056 0.000 2.865 97 T HA 0.540 4.886 4.350 -0.006 0.000 0.294 97 T C -0.164 174.474 174.700 -0.103 0.000 1.119 97 T CA 0.139 62.164 62.100 -0.124 0.000 1.007 97 T CB 1.495 70.216 68.868 -0.245 0.000 1.225 97 T HN 0.644 nan 8.240 nan 0.000 0.515 98 D N -0.183 120.165 120.400 -0.086 0.000 2.352 98 D HA 0.043 4.680 4.640 -0.006 0.000 0.232 98 D C 0.493 176.775 176.300 -0.030 0.000 1.055 98 D CA 0.237 54.210 54.000 -0.046 0.000 0.891 98 D CB -0.281 40.515 40.800 -0.008 0.000 0.897 98 D HN 0.743 nan 8.370 nan 0.000 0.529 99 D N -1.340 119.009 120.400 -0.083 0.000 2.651 99 D HA 0.034 4.670 4.640 -0.006 0.000 0.280 99 D C -0.435 175.831 176.300 -0.057 0.000 1.496 99 D CA -0.591 53.346 54.000 -0.105 0.000 0.792 99 D CB -0.853 39.720 40.800 -0.378 0.000 1.144 99 D HN 0.086 nan 8.370 nan 0.000 0.470 100 N N 0.871 119.557 118.700 -0.023 0.000 2.269 100 N HA 0.317 5.054 4.740 -0.006 0.000 0.304 100 N C -1.216 174.329 175.510 0.058 0.000 1.072 100 N CA -0.435 52.630 53.050 0.026 0.000 0.802 100 N CB 1.767 40.275 38.487 0.035 0.000 1.348 100 N HN -0.128 nan 8.380 nan 0.000 0.484 101 I N 3.437 124.078 120.570 0.119 0.000 2.378 101 I HA 0.278 4.444 4.170 -0.006 0.000 0.291 101 I C -0.489 175.788 176.117 0.266 0.000 0.992 101 I CA -0.558 60.829 61.300 0.145 0.000 1.154 101 I CB 0.585 38.688 38.000 0.172 0.000 1.315 101 I HN 0.448 nan 8.210 nan 0.000 0.448 102 Y N 5.241 125.559 120.300 0.029 0.000 2.319 102 Y HA 0.280 4.826 4.550 -0.006 0.000 0.328 102 Y C 0.806 176.728 175.900 0.036 0.000 1.133 102 Y CA -1.039 57.074 58.100 0.022 0.000 1.265 102 Y CB 0.746 39.201 38.460 -0.007 0.000 1.218 102 Y HN 0.350 nan 8.280 nan 0.000 0.508 103 M N 5.575 125.262 119.600 0.145 0.000 2.240 103 M HA 0.104 4.580 4.480 -0.006 0.000 0.333 103 M C -1.212 175.148 176.300 0.100 0.000 1.110 103 M CA -1.881 53.482 55.300 0.104 0.000 1.173 103 M CB 0.192 32.827 32.600 0.057 0.000 1.458 103 M HN 0.306 nan 8.290 nan 0.000 0.458 104 P HA -0.159 nan 4.420 nan 0.000 0.216 104 P C 0.265 177.624 177.300 0.098 0.000 1.150 104 P CA 1.488 64.651 63.100 0.104 0.000 0.843 104 P CB 0.198 31.953 31.700 0.092 0.000 0.787 105 D N -1.987 118.454 120.400 0.068 0.000 2.342 105 D HA 0.046 4.682 4.640 -0.006 0.000 0.221 105 D C 1.777 178.086 176.300 0.014 0.000 1.101 105 D CA -0.007 54.028 54.000 0.058 0.000 0.837 105 D CB -0.248 40.578 40.800 0.044 0.000 0.938 105 D HN 0.141 nan 8.370 nan 0.000 0.508 106 R N 0.724 121.210 120.500 -0.022 0.000 2.082 106 R HA -0.115 4.221 4.340 -0.006 0.000 0.234 106 R C 2.008 178.224 176.300 -0.139 0.000 1.136 106 R CA 1.084 57.108 56.100 -0.127 0.000 0.935 106 R CB -0.237 29.898 30.300 -0.277 0.000 0.842 106 R HN 0.142 nan 8.270 nan 0.000 0.430 107 L N 0.658 121.829 121.223 -0.086 0.000 2.046 107 L HA -0.197 4.139 4.340 -0.006 0.000 0.208 107 L C 2.603 179.368 176.870 -0.176 0.000 1.077 107 L CA 0.711 55.486 54.840 -0.110 0.000 0.747 107 L CB -0.562 41.524 42.059 0.045 0.000 0.896 107 L HN 0.297 nan 8.230 nan 0.000 0.432 108 L N 0.195 121.421 121.223 0.005 0.000 2.012 108 L HA -0.223 4.114 4.340 -0.006 0.000 0.210 108 L C 2.518 179.354 176.870 -0.056 0.000 1.073 108 L CA 1.872 56.727 54.840 0.024 0.000 0.748 108 L CB -0.471 41.682 42.059 0.157 0.000 0.891 108 L HN 0.098 nan 8.230 nan 0.000 0.431 109 K N -1.298 119.072 120.400 -0.051 0.000 2.057 109 K HA -0.119 4.197 4.320 -0.006 0.000 0.206 109 K C 2.066 178.604 176.600 -0.103 0.000 1.050 109 K CA 1.778 58.030 56.287 -0.060 0.000 0.935 109 K CB -0.218 32.250 32.500 -0.052 0.000 0.715 109 K HN 0.353 nan 8.250 nan 0.000 0.439 110 M N 0.335 119.847 119.600 -0.147 0.000 2.156 110 M HA -0.140 4.336 4.480 -0.006 0.000 0.264 110 M C 2.232 178.412 176.300 -0.201 0.000 1.067 110 M CA 1.197 56.389 55.300 -0.179 0.000 1.131 110 M CB -0.162 32.317 32.600 -0.200 0.000 1.368 110 M HN -0.070 nan 8.290 nan 0.000 0.416 111 V N 0.506 120.285 119.914 -0.224 0.000 2.287 111 V HA -0.299 3.817 4.120 -0.006 0.000 0.248 111 V C 2.295 178.359 176.094 -0.049 0.000 1.053 111 V CA 1.924 64.138 62.300 -0.143 0.000 1.027 111 V CB -0.751 30.778 31.823 -0.489 0.000 0.646 111 V HN 0.438 nan 8.190 nan 0.000 0.447 112 R N -0.266 120.193 120.500 -0.068 0.000 2.105 112 R HA -0.231 4.106 4.340 -0.006 0.000 0.239 112 R C 2.351 178.644 176.300 -0.012 0.000 1.135 112 R CA 1.793 57.885 56.100 -0.013 0.000 0.967 112 R CB -0.278 30.021 30.300 -0.002 0.000 0.861 112 R HN 0.539 nan 8.270 nan 0.000 0.442 113 E N 0.869 121.045 120.200 -0.041 0.000 2.106 113 E HA -0.101 4.245 4.350 -0.006 0.000 0.192 113 E C 1.727 178.312 176.600 -0.025 0.000 0.984 113 E CA 1.019 57.416 56.400 -0.005 0.000 0.806 113 E CB -0.051 29.609 29.700 -0.066 0.000 0.750 113 E HN 0.256 nan 8.360 nan 0.000 0.458 114 L N 0.365 121.502 121.223 -0.143 0.000 2.156 114 L HA -0.086 4.250 4.340 -0.006 0.000 0.208 114 L C 1.673 178.543 176.870 0.001 0.000 1.095 114 L CA 0.940 55.660 54.840 -0.201 0.000 0.770 114 L CB -0.205 41.420 42.059 -0.723 0.000 0.914 114 L HN 0.099 nan 8.230 nan 0.000 0.439 115 D N -0.745 119.707 120.400 0.086 0.000 2.178 115 D HA -0.125 4.511 4.640 -0.006 0.000 0.202 115 D C 2.130 178.433 176.300 0.004 0.000 0.974 115 D CA 1.254 55.316 54.000 0.103 0.000 0.841 115 D CB 0.039 40.898 40.800 0.098 0.000 0.953 115 D HN 0.171 nan 8.370 nan 0.000 0.478 116 T N -0.422 114.102 114.554 -0.050 0.000 2.985 116 T HA -0.044 4.303 4.350 -0.006 0.000 0.266 116 T C 0.546 175.023 174.700 -0.371 0.000 1.076 116 T CA 0.648 62.628 62.100 -0.199 0.000 1.135 116 T CB 0.110 68.842 68.868 -0.226 0.000 0.890 116 T HN 0.218 nan 8.240 nan 0.000 0.480 117 H N 1.068 120.090 119.070 -0.081 0.000 2.736 117 H HA 0.215 4.768 4.556 -0.006 0.000 0.271 117 H C -1.932 173.326 175.328 -0.116 0.000 1.184 117 H CA -2.009 53.969 56.048 -0.117 0.000 1.378 117 H CB 1.584 31.232 29.762 -0.190 0.000 1.428 117 H HN 0.155 nan 8.280 nan 0.000 0.500 118 P HA -0.150 nan 4.420 nan 0.000 0.225 118 P C 1.278 178.579 177.300 0.001 0.000 1.148 118 P CA 0.914 64.021 63.100 0.011 0.000 0.779 118 P CB 0.462 32.172 31.700 0.017 0.000 0.780 119 E N 0.774 120.963 120.200 -0.018 0.000 2.427 119 E HA -0.053 4.293 4.350 -0.006 0.000 0.196 119 E C 0.219 176.741 176.600 -0.130 0.000 1.028 119 E CA 0.517 56.898 56.400 -0.032 0.000 0.864 119 E CB -0.278 29.410 29.700 -0.021 0.000 0.813 119 E HN 0.249 nan 8.360 nan 0.000 0.514 120 K N 0.437 120.681 120.400 -0.260 0.000 2.211 120 K HA 0.494 4.810 4.320 -0.006 0.000 0.275 120 K C 0.151 176.649 176.600 -0.170 0.000 1.024 120 K CA 0.208 56.233 56.287 -0.436 0.000 0.887 120 K CB 1.765 33.860 32.500 -0.675 0.000 1.084 120 K HN 0.040 nan 8.250 nan 0.000 0.463 121 A N 2.984 125.760 122.820 -0.074 0.000 2.108 121 A HA 0.169 4.485 4.320 -0.006 0.000 0.206 121 A C 0.229 177.663 177.584 -0.249 0.000 1.212 121 A CA 0.317 52.253 52.037 -0.168 0.000 0.843 121 A CB 0.712 19.545 19.000 -0.278 0.000 0.902 121 A HN 0.381 nan 8.150 nan 0.000 0.477 122 V N 1.935 121.718 119.914 -0.217 0.000 2.531 122 V HA 0.508 4.625 4.120 -0.006 0.000 0.301 122 V C -0.616 175.364 176.094 -0.191 0.000 1.034 122 V CA -0.538 61.555 62.300 -0.346 0.000 0.865 122 V CB 1.384 32.742 31.823 -0.775 0.000 0.995 122 V HN 0.461 nan 8.190 nan 0.000 0.424 123 I N 2.747 123.221 120.570 -0.160 0.000 2.740 123 I HA 0.921 5.087 4.170 -0.006 0.000 0.303 123 I C -1.139 175.010 176.117 0.053 0.000 1.044 123 I CA -0.993 60.288 61.300 -0.030 0.000 1.064 123 I CB 2.393 40.330 38.000 -0.105 0.000 1.249 123 I HN 0.701 nan 8.210 nan 0.000 0.433 124 Y N 2.069 122.334 120.300 -0.059 0.000 2.534 124 Y HA 0.809 5.355 4.550 -0.006 0.000 0.345 124 Y C -0.564 175.319 175.900 -0.027 0.000 1.031 124 Y CA -0.968 57.117 58.100 -0.024 0.000 1.022 124 Y CB 1.029 39.516 38.460 0.044 0.000 1.292 124 Y HN 0.831 nan 8.280 nan 0.000 0.459 125 S N 2.300 117.968 115.700 -0.053 0.000 2.767 125 S HA 0.950 5.417 4.470 -0.006 0.000 0.300 125 S C -0.048 174.521 174.600 -0.051 0.000 1.123 125 S CA -0.417 57.690 58.200 -0.154 0.000 0.992 125 S CB 1.230 64.370 63.200 -0.099 0.000 1.138 125 S HN 1.374 nan 8.310 nan 0.000 0.550 126 A N 0.511 123.287 122.820 -0.074 0.000 2.296 126 A HA 0.706 5.022 4.320 -0.006 0.000 0.264 126 A C 0.272 177.860 177.584 0.007 0.000 1.097 126 A CA -0.387 51.644 52.037 -0.010 0.000 0.811 126 A CB 0.285 19.264 19.000 -0.035 0.000 1.072 126 A HN 1.125 nan 8.150 nan 0.000 0.495 127 S N -0.806 114.901 115.700 0.012 0.000 2.546 127 S HA 0.591 5.057 4.470 -0.006 0.000 0.274 127 S C -0.932 173.636 174.600 -0.053 0.000 1.121 127 S CA -0.731 57.468 58.200 -0.002 0.000 0.887 127 S CB 1.186 64.409 63.200 0.039 0.000 1.094 127 S HN 0.823 nan 8.310 nan 0.000 0.474 128 K N 1.915 122.251 120.400 -0.106 0.000 2.316 128 K HA 0.679 4.995 4.320 -0.006 0.000 0.251 128 K C -1.400 175.028 176.600 -0.287 0.000 0.934 128 K CA -0.411 55.743 56.287 -0.222 0.000 0.802 128 K CB 1.824 34.132 32.500 -0.321 0.000 1.171 128 K HN 0.595 nan 8.250 nan 0.000 0.426 129 T N 3.011 117.382 114.554 -0.305 0.000 2.824 129 T HA 0.365 4.711 4.350 -0.006 0.000 0.282 129 T C -1.504 173.009 174.700 -0.312 0.000 0.993 129 T CA -0.426 61.506 62.100 -0.281 0.000 0.967 129 T CB 0.392 69.162 68.868 -0.163 0.000 0.960 129 T HN 0.334 nan 8.240 nan 0.000 0.441 130 Y N 2.069 122.264 120.300 -0.175 0.000 2.331 130 Y HA 0.424 4.971 4.550 -0.004 0.000 0.338 130 Y C 0.465 176.396 175.900 0.051 0.000 0.992 130 Y CA -0.801 57.302 58.100 0.005 0.000 1.121 130 Y CB 0.776 39.244 38.460 0.013 0.000 1.184 130 Y HN 0.645 nan 8.280 nan 0.000 0.469 131 H N 3.394 122.599 119.070 0.226 0.000 2.489 131 H HA 0.568 5.121 4.556 -0.007 0.000 0.322 131 H C -0.853 174.586 175.328 0.185 0.000 1.091 131 H CA -0.559 55.594 56.048 0.175 0.000 1.291 131 H CB 0.783 30.610 29.762 0.107 0.000 1.436 131 H HN 0.518 nan 8.280 nan 0.000 0.480 132 L N 2.823 124.205 121.223 0.266 0.000 2.334 132 L HA 0.541 4.877 4.340 -0.006 0.000 0.273 132 L C 0.171 177.125 176.870 0.140 0.000 1.013 132 L CA -0.587 54.364 54.840 0.185 0.000 0.816 132 L CB 1.676 43.826 42.059 0.151 0.000 1.278 132 L HN 0.801 nan 8.230 nan 0.000 0.431 138 I N 1.494 122.117 120.570 0.089 0.000 2.556 138 I HA 0.046 4.213 4.170 -0.006 0.000 0.284 138 I C 1.679 177.875 176.117 0.132 0.000 1.114 138 I CA 0.148 61.540 61.300 0.154 0.000 1.418 138 I CB 1.210 39.326 38.000 0.192 0.000 1.394 138 I HN 0.245 nan 8.210 nan 0.000 0.552 139 V N 4.742 124.742 119.914 0.144 0.000 3.621 139 V HA 0.315 4.431 4.120 -0.006 0.000 0.263 139 V C 0.312 176.447 176.094 0.069 0.000 1.272 139 V CA 0.637 62.992 62.300 0.090 0.000 1.080 139 V CB -0.165 31.703 31.823 0.074 0.000 0.816 139 V HN 0.839 nan 8.190 nan 0.000 0.451 140 K N 0.332 120.801 120.400 0.115 0.000 2.589 140 K HA 0.442 4.759 4.320 -0.006 0.000 0.265 140 K C -1.633 175.059 176.600 0.153 0.000 0.935 140 K CA -0.442 55.871 56.287 0.043 0.000 0.850 140 K CB 2.045 34.451 32.500 -0.157 0.000 1.372 140 K HN 0.343 nan 8.250 nan 0.000 0.420 141 E N 1.694 121.944 120.200 0.083 0.000 2.210 141 E HA 0.347 4.693 4.350 -0.006 0.000 0.266 141 E C -1.325 175.270 176.600 -0.008 0.000 0.883 141 E CA -0.984 55.437 56.400 0.035 0.000 0.761 141 E CB 2.471 32.165 29.700 -0.010 0.000 1.156 141 E HN 0.474 nan 8.360 nan 0.000 0.412 142 T N 1.663 116.209 114.554 -0.012 0.000 2.829 142 T HA 0.462 4.808 4.350 -0.006 0.000 0.280 142 T C -0.739 173.923 174.700 -0.062 0.000 0.999 142 T CA -0.564 61.534 62.100 -0.004 0.000 0.983 142 T CB 1.373 70.291 68.868 0.083 0.000 0.968 142 T HN 0.105 nan 8.240 nan 0.000 0.446 143 V N 3.755 123.644 119.914 -0.042 0.000 2.531 143 V HA 0.477 4.593 4.120 -0.006 0.000 0.301 143 V C -0.217 175.871 176.094 -0.010 0.000 1.034 143 V CA -1.037 61.236 62.300 -0.045 0.000 0.865 143 V CB 1.955 33.749 31.823 -0.048 0.000 0.995 143 V HN 0.736 nan 8.190 nan 0.000 0.424 144 R N 5.777 126.279 120.500 0.004 0.000 2.198 144 R HA 0.396 4.732 4.340 -0.006 0.000 0.339 144 R C -2.472 173.860 176.300 0.052 0.000 1.020 144 R CA -1.484 54.637 56.100 0.035 0.000 0.864 144 R CB 1.498 31.830 30.300 0.053 0.000 1.105 144 R HN 0.489 nan 8.270 nan 0.000 0.463 145 P HA 0.128 nan 4.420 nan 0.000 0.274 145 P C -0.965 176.396 177.300 0.102 0.000 1.256 145 P CA -0.440 62.688 63.100 0.047 0.000 0.795 145 P CB 1.101 32.820 31.700 0.033 0.000 1.038 146 A N 0.181 122.999 122.820 -0.003 0.000 2.943 146 A HA 0.566 4.882 4.320 -0.006 0.000 0.327 146 A C 0.511 178.010 177.584 -0.142 0.000 1.141 146 A CA -0.193 51.751 52.037 -0.155 0.000 0.773 146 A CB -0.124 18.542 19.000 -0.556 0.000 1.143 146 A HN 0.477 nan 8.150 nan 0.000 0.463 147 A N 1.274 124.088 122.820 -0.011 0.000 2.259 147 A HA 0.460 4.776 4.320 -0.006 0.000 0.213 147 A C 0.658 178.244 177.584 0.004 0.000 1.209 147 A CA 0.878 52.905 52.037 -0.016 0.000 0.910 147 A CB 0.170 19.173 19.000 0.005 0.000 0.946 147 A HN 0.917 nan 8.150 nan 0.000 0.497 148 Q N -0.875 118.958 119.800 0.054 0.000 2.416 148 Q HA 0.629 4.965 4.340 -0.006 0.000 0.281 148 Q C -1.427 174.620 176.000 0.079 0.000 1.067 148 Q CA -0.850 54.982 55.803 0.049 0.000 0.809 148 Q CB 1.746 30.505 28.738 0.035 0.000 1.418 148 Q HN -0.076 nan 8.270 nan 0.000 0.411 149 V N 1.923 121.834 119.914 -0.005 0.000 2.599 149 V HA 0.259 4.375 4.120 -0.006 0.000 0.300 149 V C 0.125 176.146 176.094 -0.122 0.000 1.034 149 V CA 0.686 62.906 62.300 -0.133 0.000 1.115 149 V CB 0.893 32.551 31.823 -0.276 0.000 0.934 149 V HN 0.848 nan 8.190 nan 0.000 0.485 150 T N 4.176 118.608 114.554 -0.204 0.000 2.916 150 T HA 0.408 4.755 4.350 -0.006 0.000 0.298 150 T C -0.406 174.120 174.700 -0.290 0.000 1.031 150 T CA -0.466 61.518 62.100 -0.193 0.000 0.993 150 T CB 0.809 69.545 68.868 -0.220 0.000 1.045 150 T HN 0.636 nan 8.240 nan 0.000 0.454 151 W N 3.429 124.617 121.300 -0.187 0.000 3.316 151 W HA 0.406 5.063 4.660 -0.006 0.000 0.327 151 W C 1.043 177.420 176.519 -0.238 0.000 1.232 151 W CA -0.487 56.746 57.345 -0.188 0.000 1.805 151 W CB 0.306 29.669 29.460 -0.163 0.000 1.090 151 W HN 0.584 nan 8.180 nan 0.000 0.654 152 N N -0.053 118.587 118.700 -0.101 0.000 2.726 152 N HA 0.290 5.026 4.740 -0.006 0.000 0.253 152 N C 0.755 176.102 175.510 -0.272 0.000 1.530 152 N CA 0.051 53.014 53.050 -0.144 0.000 0.772 152 N CB 0.458 38.906 38.487 -0.065 0.000 1.220 152 N HN -0.044 nan 8.380 nan 0.000 0.508 153 A N 1.528 124.053 122.820 -0.491 0.000 2.067 153 A HA 0.186 4.503 4.320 -0.006 0.000 0.217 153 A C -1.767 175.646 177.584 -0.285 0.000 1.156 153 A CA 0.404 52.043 52.037 -0.664 0.000 0.683 153 A CB -0.503 17.544 19.000 -1.588 0.000 0.808 153 A HN 0.371 nan 8.150 nan 0.000 0.455 154 P HA 0.207 nan 4.420 nan 0.000 0.263 154 P C 0.384 177.678 177.300 -0.010 0.000 1.195 154 P CA 0.304 63.404 63.100 -0.000 0.000 0.762 154 P CB 0.122 31.848 31.700 0.044 0.000 0.799 155 c N 2.501 121.114 118.600 0.021 0.000 4.663 155 c HA -0.205 4.361 4.570 -0.006 0.000 0.272 155 c C 1.922 176.015 174.090 0.003 0.000 1.566 155 c CA 1.199 57.539 56.329 0.018 0.000 1.735 155 c CB -2.666 39.851 42.510 0.011 0.000 1.857 155 c HN 0.694 nan 8.230 nan 0.000 0.674 156 A N -1.264 121.537 122.820 -0.033 0.000 2.035 156 A HA 0.576 4.892 4.320 -0.006 0.000 0.208 156 A C 0.540 178.092 177.584 -0.054 0.000 1.206 156 A CA 0.850 52.850 52.037 -0.061 0.000 0.773 156 A CB 0.154 19.075 19.000 -0.131 0.000 0.878 156 A HN 0.656 nan 8.150 nan 0.000 0.469 157 I N 0.259 120.798 120.570 -0.052 0.000 2.545 157 I HA 0.286 4.452 4.170 -0.006 0.000 0.292 157 I C -1.131 175.145 176.117 0.265 0.000 1.040 157 I CA -0.798 60.503 61.300 0.002 0.000 1.068 157 I CB 2.054 39.866 38.000 -0.315 0.000 1.251 157 I HN 0.081 nan 8.210 nan 0.000 0.424 158 D N 2.463 123.028 120.400 0.274 0.000 2.329 158 D HA 0.091 4.727 4.640 -0.006 0.000 0.246 158 D C 1.259 177.899 176.300 0.566 0.000 1.111 158 D CA 0.257 54.462 54.000 0.342 0.000 0.941 158 D CB 0.886 41.822 40.800 0.226 0.000 1.169 158 D HN 0.538 nan 8.370 nan 0.000 0.441 159 H N 1.139 120.419 119.070 0.349 0.000 2.330 159 H HA -0.239 4.314 4.556 -0.006 0.000 0.290 159 H C 1.209 176.824 175.328 0.478 0.000 1.111 159 H CA 2.168 58.444 56.048 0.381 0.000 1.226 159 H CB 0.086 29.950 29.762 0.170 0.000 1.355 159 H HN 0.405 nan 8.280 nan 0.000 0.485 160 C N 0.054 119.689 119.300 0.558 0.000 2.673 160 C HA 0.222 4.678 4.460 -0.006 0.000 0.274 160 C C 1.543 176.740 174.990 0.344 0.000 1.276 160 C CA 0.429 59.732 59.018 0.474 0.000 1.701 160 C CB -0.626 27.317 27.740 0.337 0.000 1.836 160 C HN 0.474 nan 8.230 nan 0.000 0.596 161 S N 0.213 116.119 115.700 0.343 0.000 2.602 161 S HA 0.228 4.694 4.470 -0.006 0.000 0.240 161 S C 0.305 175.030 174.600 0.210 0.000 0.992 161 S CA -0.089 58.244 58.200 0.222 0.000 0.971 161 S CB 0.081 63.420 63.200 0.231 0.000 0.855 161 S HN 0.529 nan 8.310 nan 0.000 0.481 162 V N -0.790 119.278 119.914 0.256 0.000 3.074 162 V HA 0.794 4.910 4.120 -0.006 0.000 0.314 162 V C -0.763 175.395 176.094 0.106 0.000 1.117 162 V CA -1.097 61.316 62.300 0.187 0.000 1.014 162 V CB 2.136 34.087 31.823 0.213 0.000 1.057 162 V HN 0.296 nan 8.190 nan 0.000 0.438 163 M N 3.434 123.025 119.600 -0.014 0.000 2.433 163 M HA 0.757 5.233 4.480 -0.006 0.000 0.290 163 M C -1.600 174.612 176.300 -0.147 0.000 1.173 163 M CA -0.261 54.960 55.300 -0.131 0.000 0.905 163 M CB 2.105 34.584 32.600 -0.203 0.000 1.692 163 M HN 1.284 nan 8.290 nan 0.000 0.462 164 H N 1.016 120.007 119.070 -0.133 0.000 3.016 164 H HA 0.614 5.166 4.556 -0.006 0.000 0.362 164 H C -1.486 173.779 175.328 -0.105 0.000 1.233 164 H CA -1.196 54.736 56.048 -0.192 0.000 1.124 164 H CB 0.940 30.592 29.762 -0.183 0.000 1.850 164 H HN 0.656 nan 8.280 nan 0.000 0.549 165 R N 0.435 120.967 120.500 0.053 0.000 2.679 165 R HA -0.018 4.318 4.340 -0.006 0.000 0.268 165 R C 0.158 176.643 176.300 0.307 0.000 1.044 165 R CA -0.119 56.100 56.100 0.199 0.000 1.105 165 R CB 0.226 30.600 30.300 0.124 0.000 0.989 165 R HN 0.697 nan 8.270 nan 0.000 0.447 166 Y N 1.925 122.329 120.300 0.173 0.000 2.256 166 Y HA -0.285 4.261 4.550 -0.007 0.000 0.288 166 Y C 2.370 178.346 175.900 0.126 0.000 1.155 166 Y CA 2.236 60.421 58.100 0.141 0.000 1.203 166 Y CB -0.002 38.506 38.460 0.080 0.000 0.980 166 Y HN 0.740 nan 8.280 nan 0.000 0.530 167 S N -1.540 114.310 115.700 0.251 0.000 2.442 167 S HA -0.169 4.297 4.470 -0.006 0.000 0.236 167 S C 1.955 176.598 174.600 0.071 0.000 1.007 167 S CA 1.192 59.492 58.200 0.167 0.000 0.965 167 S CB -1.137 62.165 63.200 0.170 0.000 0.773 167 S HN 0.245 nan 8.310 nan 0.000 0.504 168 V N 2.156 122.043 119.914 -0.045 0.000 2.332 168 V HA -0.160 3.956 4.120 -0.006 0.000 0.248 168 V C 2.515 178.616 176.094 0.012 0.000 1.055 168 V CA 1.870 64.055 62.300 -0.192 0.000 1.038 168 V CB -0.858 30.640 31.823 -0.542 0.000 0.651 168 V HN 0.507 nan 8.190 nan 0.000 0.450 169 L N -0.452 120.757 121.223 -0.022 0.000 2.079 169 L HA -0.228 4.108 4.340 -0.006 0.000 0.210 169 L C 2.567 179.573 176.870 0.225 0.000 1.081 169 L CA 1.621 56.495 54.840 0.058 0.000 0.752 169 L CB -0.635 41.194 42.059 -0.382 0.000 0.896 169 L HN 0.330 nan 8.230 nan 0.000 0.433 170 E N 0.127 120.395 120.200 0.113 0.000 2.051 170 E HA -0.191 4.155 4.350 -0.006 0.000 0.192 170 E C 2.206 178.842 176.600 0.061 0.000 0.991 170 E CA 1.050 57.526 56.400 0.127 0.000 0.799 170 E CB -0.050 29.709 29.700 0.099 0.000 0.748 170 E HN 0.282 nan 8.360 nan 0.000 0.449 171 K N 0.301 120.700 120.400 -0.003 0.000 2.057 171 K HA -0.101 4.215 4.320 -0.006 0.000 0.207 171 K C 2.210 178.700 176.600 -0.184 0.000 1.049 171 K CA 1.143 57.273 56.287 -0.261 0.000 0.931 171 K CB -0.459 31.742 32.500 -0.497 0.000 0.714 171 K HN 0.084 nan 8.250 nan 0.000 0.440 172 V N 1.846 121.859 119.914 0.165 0.000 2.295 172 V HA -0.245 3.871 4.120 -0.006 0.000 0.246 172 V C 2.528 178.820 176.094 0.330 0.000 1.049 172 V CA 1.829 64.382 62.300 0.420 0.000 1.024 172 V CB -0.426 31.666 31.823 0.449 0.000 0.648 172 V HN 0.357 nan 8.190 nan 0.000 0.447 173 K N 0.166 120.685 120.400 0.198 0.000 2.097 173 K HA -0.226 4.090 4.320 -0.006 0.000 0.205 173 K C 2.217 178.823 176.600 0.011 0.000 1.050 173 K CA 1.720 58.019 56.287 0.020 0.000 0.938 173 K CB -0.146 32.263 32.500 -0.153 0.000 0.718 173 K HN 0.572 nan 8.250 nan 0.000 0.442 174 E N 0.706 120.902 120.200 -0.007 0.000 2.118 174 E HA -0.270 4.076 4.350 -0.006 0.000 0.195 174 E C 1.877 178.426 176.600 -0.086 0.000 0.992 174 E CA 1.458 57.826 56.400 -0.054 0.000 0.804 174 E CB 0.082 29.730 29.700 -0.087 0.000 0.741 174 E HN 0.233 nan 8.360 nan 0.000 0.458 175 K N -0.940 119.386 120.400 -0.124 0.000 2.044 175 K HA -0.061 4.255 4.320 -0.006 0.000 0.204 175 K C 1.358 177.710 176.600 -0.413 0.000 1.049 175 K CA 1.200 57.298 56.287 -0.314 0.000 0.945 175 K CB 0.013 32.246 32.500 -0.446 0.000 0.724 175 K HN 0.091 nan 8.250 nan 0.000 0.440 176 F N -0.943 119.022 119.950 0.025 0.000 2.731 176 F HA 0.324 4.848 4.527 -0.006 0.000 0.298 176 F C 1.416 177.209 175.800 -0.011 0.000 1.106 176 F CA 0.408 58.416 58.000 0.012 0.000 1.329 176 F CB 1.232 40.250 39.000 0.029 0.000 1.100 176 F HN 0.321 nan 8.300 nan 0.000 0.592 177 G N 0.374 109.231 108.800 0.095 0.000 2.217 177 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.246 177 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.246 177 G C 0.287 175.153 174.900 -0.057 0.000 0.990 177 G CA 0.284 45.392 45.100 0.014 0.000 0.627 177 G HN 0.660 nan 8.290 nan 0.000 0.522 178 S N -1.783 113.884 115.700 -0.056 0.000 2.643 178 S HA 0.751 5.217 4.470 -0.006 0.000 0.270 178 S C 0.259 174.769 174.600 -0.152 0.000 1.166 178 S CA -0.215 57.866 58.200 -0.198 0.000 0.815 178 S CB 1.095 64.265 63.200 -0.049 0.000 1.139 178 S HN 0.328 nan 8.310 nan 0.000 0.472 179 Y N -0.246 120.168 120.300 0.189 0.000 2.226 179 Y HA 0.427 4.973 4.550 -0.006 0.000 0.275 179 Y C 0.763 176.850 175.900 0.311 0.000 1.087 179 Y CA 0.169 58.438 58.100 0.283 0.000 1.086 179 Y CB -0.627 37.992 38.460 0.265 0.000 1.026 179 Y HN 0.590 nan 8.280 nan 0.000 0.484 180 W N 1.676 123.034 121.300 0.096 0.000 2.161 180 W HA 0.233 4.889 4.660 -0.006 0.000 0.344 180 W C -0.045 176.461 176.519 -0.023 0.000 1.262 180 W CA -0.774 56.550 57.345 -0.034 0.000 1.270 180 W CB 0.105 29.424 29.460 -0.236 0.000 1.126 180 W HN -0.047 nan 8.180 nan 0.000 0.598 181 D N 1.335 121.795 120.400 0.099 0.000 2.317 181 D HA 0.081 4.717 4.640 -0.006 0.000 0.234 181 D C 0.293 176.622 176.300 0.048 0.000 1.112 181 D CA -0.040 53.969 54.000 0.015 0.000 0.840 181 D CB 0.764 41.476 40.800 -0.146 0.000 1.078 181 D HN 0.501 nan 8.370 nan 0.000 0.486 182 E N 1.289 121.515 120.200 0.043 0.000 2.511 182 E HA -0.032 4.314 4.350 -0.006 0.000 0.196 182 E C 0.493 177.113 176.600 0.034 0.000 1.066 182 E CA -0.023 56.389 56.400 0.019 0.000 0.871 182 E CB 0.275 29.980 29.700 0.008 0.000 0.863 182 E HN 0.250 nan 8.360 nan 0.000 0.520 183 S N 2.137 117.881 115.700 0.073 0.000 2.546 183 S HA 0.013 4.479 4.470 -0.006 0.000 0.290 183 S C -1.462 173.191 174.600 0.088 0.000 1.290 183 S CA -1.303 56.950 58.200 0.089 0.000 1.069 183 S CB 0.732 64.030 63.200 0.163 0.000 0.846 183 S HN -0.009 nan 8.310 nan 0.000 0.495 184 P HA 0.086 nan 4.420 nan 0.000 0.237 184 P C 0.746 178.041 177.300 -0.007 0.000 1.178 184 P CA 0.521 63.633 63.100 0.020 0.000 0.766 184 P CB -0.129 31.546 31.700 -0.043 0.000 0.876 185 A N -1.222 121.557 122.820 -0.069 0.000 2.209 185 A HA 0.026 4.342 4.320 -0.006 0.000 0.212 185 A C 1.020 178.342 177.584 -0.435 0.000 1.158 185 A CA 0.581 52.471 52.037 -0.244 0.000 0.742 185 A CB -1.172 17.620 19.000 -0.346 0.000 0.790 185 A HN 0.102 nan 8.150 nan 0.000 0.472 186 F N -1.934 118.017 119.950 0.001 0.000 2.855 186 F HA 0.252 4.775 4.527 -0.007 0.000 0.317 186 F C 1.047 176.888 175.800 0.069 0.000 1.169 186 F CA -1.055 56.942 58.000 -0.005 0.000 1.299 186 F CB -0.207 38.752 39.000 -0.070 0.000 0.962 186 F HN 0.404 nan 8.300 nan 0.000 0.506 187 Y N 1.204 121.563 120.300 0.098 0.000 2.220 187 Y HA -0.144 4.402 4.550 -0.007 0.000 0.291 187 Y C 2.259 178.326 175.900 0.278 0.000 1.129 187 Y CA 1.638 59.840 58.100 0.169 0.000 1.161 187 Y CB 0.113 38.654 38.460 0.135 0.000 0.997 187 Y HN -0.099 nan 8.280 nan 0.000 0.522 188 R N 1.223 121.802 120.500 0.132 0.000 2.092 188 R HA -0.033 4.303 4.340 -0.006 0.000 0.231 188 R C 1.079 177.398 176.300 0.033 0.000 1.119 188 R CA 1.792 57.906 56.100 0.023 0.000 0.970 188 R CB -1.087 29.269 30.300 0.093 0.000 0.864 188 R HN 0.659 nan 8.270 nan 0.000 0.440 189 I N -3.299 117.342 120.570 0.119 0.000 3.061 189 I HA 0.464 4.630 4.170 -0.006 0.000 0.341 189 I C 0.931 177.135 176.117 0.145 0.000 1.457 189 I CA -0.458 60.910 61.300 0.113 0.000 0.921 189 I CB 1.031 39.087 38.000 0.093 0.000 1.845 189 I HN -0.127 nan 8.210 nan 0.000 0.535 190 G N 2.288 111.242 108.800 0.257 0.000 2.422 190 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.218 190 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.218 190 G C 1.217 176.133 174.900 0.027 0.000 1.146 190 G CA 1.402 46.658 45.100 0.259 0.000 0.769 190 G HN 0.673 nan 8.290 nan 0.000 0.547 191 D N 1.859 122.283 120.400 0.040 0.000 2.104 191 D HA -0.070 4.566 4.640 -0.006 0.000 0.194 191 D C 2.491 178.259 176.300 -0.886 0.000 0.994 191 D CA 1.465 55.123 54.000 -0.571 0.000 0.830 191 D CB -1.013 39.589 40.800 -0.331 0.000 0.959 191 D HN 0.326 nan 8.370 nan 0.000 0.452 192 A N 0.449 123.042 122.820 -0.378 0.000 1.933 192 A HA -0.145 4.171 4.320 -0.006 0.000 0.218 192 A C 2.323 179.761 177.584 -0.243 0.000 1.175 192 A CA 1.987 53.887 52.037 -0.228 0.000 0.628 192 A CB -0.659 18.302 19.000 -0.065 0.000 0.814 192 A HN 0.199 nan 8.150 nan 0.000 0.444 193 R N -0.980 119.318 120.500 -0.336 0.000 2.092 193 R HA -0.087 4.249 4.340 -0.006 0.000 0.231 193 R C 1.716 177.797 176.300 -0.365 0.000 1.119 193 R CA 1.776 57.578 56.100 -0.497 0.000 0.970 193 R CB -0.916 28.869 30.300 -0.858 0.000 0.864 193 R HN 0.489 nan 8.270 nan 0.000 0.440 194 F N -0.007 119.518 119.950 -0.708 0.000 2.113 194 F HA -0.090 4.433 4.527 -0.006 0.000 0.297 194 F C 1.425 177.023 175.800 -0.338 0.000 1.103 194 F CA 1.256 58.768 58.000 -0.814 0.000 1.248 194 F CB -0.410 37.454 39.000 -1.894 0.000 0.999 194 F HN -0.035 nan 8.300 nan 0.000 0.475 195 F N -0.776 118.886 119.950 -0.479 0.000 2.171 195 F HA -0.159 4.364 4.527 -0.007 0.000 0.300 195 F C 2.225 177.885 175.800 -0.233 0.000 1.090 195 F CA 0.759 58.566 58.000 -0.323 0.000 1.293 195 F CB -1.924 36.932 39.000 -0.240 0.000 1.013 195 F HN 0.264 nan 8.300 nan 0.000 0.486 196 W N 1.714 122.895 121.300 -0.197 0.000 2.338 196 W HA -0.194 4.462 4.660 -0.006 0.000 0.304 196 W C 2.492 178.958 176.519 -0.089 0.000 1.212 196 W CA 2.026 59.279 57.345 -0.153 0.000 1.264 196 W CB -0.295 29.041 29.460 -0.207 0.000 1.142 196 W HN -0.134 nan 8.180 nan 0.000 0.512 197 R N -0.300 120.098 120.500 -0.169 0.000 2.070 197 R HA -0.179 4.157 4.340 -0.006 0.000 0.233 197 R C 2.035 178.260 176.300 -0.125 0.000 1.137 197 R CA 2.118 57.923 56.100 -0.490 0.000 0.945 197 R CB -1.216 28.661 30.300 -0.706 0.000 0.845 197 R HN 0.161 nan 8.270 nan 0.000 0.430 198 V N 1.664 121.456 119.914 -0.203 0.000 2.392 198 V HA -0.250 3.866 4.120 -0.006 0.000 0.249 198 V C 1.402 177.595 176.094 0.166 0.000 1.059 198 V CA 1.843 64.143 62.300 -0.001 0.000 1.051 198 V CB -0.621 31.061 31.823 -0.236 0.000 0.658 198 V HN 0.421 nan 8.190 nan 0.000 0.455 199 N N -1.146 117.596 118.700 0.070 0.000 2.571 199 N HA -0.094 4.642 4.740 -0.006 0.000 0.189 199 N C 1.443 176.917 175.510 -0.060 0.000 1.154 199 N CA 0.076 53.166 53.050 0.067 0.000 0.907 199 N CB -0.066 38.392 38.487 -0.049 0.000 0.977 199 N HN 0.585 nan 8.380 nan 0.000 0.449 200 H N -1.284 117.549 119.070 -0.395 0.000 2.462 200 H HA -0.007 4.545 4.556 -0.006 0.000 0.292 200 H C 0.573 175.416 175.328 -0.808 0.000 1.049 200 H CA 1.232 56.823 56.048 -0.761 0.000 1.334 200 H CB 0.221 29.295 29.762 -1.148 0.000 1.404 200 H HN 0.279 nan 8.280 nan 0.000 0.544 201 F N -3.011 117.030 119.950 0.152 0.000 2.819 201 F HA 0.274 4.797 4.527 -0.006 0.000 0.325 201 F C -0.545 175.060 175.800 -0.325 0.000 1.041 201 F CA -0.469 57.459 58.000 -0.121 0.000 1.184 201 F CB 0.691 39.449 39.000 -0.405 0.000 1.019 201 F HN -0.156 nan 8.300 nan 0.000 0.590 202 Y N 0.900 121.300 120.300 0.167 0.000 2.504 202 Y HA 0.507 5.053 4.550 -0.006 0.000 0.344 202 Y C -2.685 172.763 175.900 -0.753 0.000 1.023 202 Y CA -3.092 54.860 58.100 -0.246 0.000 1.020 202 Y CB 1.651 40.033 38.460 -0.131 0.000 1.282 202 Y HN -0.317 nan 8.280 nan 0.000 0.454 203 P HA 0.286 nan 4.420 nan 0.000 0.278 203 P C -1.120 175.932 177.300 -0.414 0.000 1.258 203 P CA -0.346 62.048 63.100 -1.176 0.000 0.811 203 P CB 1.128 31.810 31.700 -1.697 0.000 1.063 204 F N 0.395 119.986 119.950 -0.598 0.000 2.415 204 F HA 0.354 4.877 4.527 -0.007 0.000 0.348 204 F C 0.351 176.039 175.800 -0.187 0.000 1.119 204 F CA -0.362 57.447 58.000 -0.320 0.000 1.069 204 F CB 0.297 39.038 39.000 -0.432 0.000 1.124 204 F HN 0.174 nan 8.300 nan 0.000 0.472 205 Y N 4.414 124.784 120.300 0.117 0.000 2.330 205 Y HA 0.366 4.912 4.550 -0.006 0.000 0.336 205 Y C -2.033 173.841 175.900 -0.044 0.000 1.036 205 Y CA -2.421 55.697 58.100 0.028 0.000 1.125 205 Y CB 1.091 39.486 38.460 -0.108 0.000 1.194 205 Y HN 0.355 nan 8.280 nan 0.000 0.469 206 P HA 0.168 nan 4.420 nan 0.000 0.278 206 P C -1.046 176.060 177.300 -0.324 0.000 1.238 206 P CA -0.291 62.499 63.100 -0.516 0.000 0.794 206 P CB 1.928 33.379 31.700 -0.415 0.000 0.955 207 L N 2.903 123.894 121.223 -0.387 0.000 2.353 207 L HA 0.312 4.648 4.340 -0.006 0.000 0.270 207 L C 0.011 176.748 176.870 -0.221 0.000 1.003 207 L CA -0.578 54.125 54.840 -0.229 0.000 0.862 207 L CB 0.931 42.878 42.059 -0.186 0.000 1.221 207 L HN 0.202 nan 8.230 nan 0.000 0.430 208 D N 4.825 125.126 120.400 -0.164 0.000 2.688 208 D HA 0.160 4.796 4.640 -0.006 0.000 0.228 208 D C -0.574 175.674 176.300 -0.087 0.000 1.116 208 D CA 0.408 54.331 54.000 -0.129 0.000 1.023 208 D CB 0.168 40.911 40.800 -0.094 0.000 1.100 208 D HN 0.561 nan 8.370 nan 0.000 0.487 209 E N 0.384 120.529 120.200 -0.091 0.000 2.356 209 E HA 0.212 4.558 4.350 -0.006 0.000 0.275 209 E C -0.750 175.815 176.600 -0.057 0.000 0.904 209 E CA -0.791 55.572 56.400 -0.061 0.000 0.757 209 E CB 1.618 31.287 29.700 -0.053 0.000 1.232 209 E HN 0.154 nan 8.360 nan 0.000 0.442 210 E N 2.286 122.464 120.200 -0.037 0.000 1.996 210 E HA 0.137 4.483 4.350 -0.006 0.000 0.280 210 E C 0.213 176.799 176.600 -0.024 0.000 1.092 210 E CA 0.123 56.504 56.400 -0.031 0.000 0.862 210 E CB 0.506 30.189 29.700 -0.027 0.000 1.066 210 E HN 0.340 nan 8.360 nan 0.000 0.396 211 L N 2.425 123.626 121.223 -0.036 0.000 2.766 211 L HA 0.194 4.530 4.340 -0.006 0.000 0.242 211 L C -0.134 176.710 176.870 -0.043 0.000 1.136 211 L CA -0.062 54.748 54.840 -0.051 0.000 0.933 211 L CB 0.036 42.035 42.059 -0.098 0.000 1.241 211 L HN 0.489 nan 8.230 nan 0.000 0.522 212 D N -0.330 120.067 120.400 -0.004 0.000 2.753 212 D HA 0.516 5.152 4.640 -0.006 0.000 0.224 212 D C -1.071 175.249 176.300 0.033 0.000 1.213 212 D CA -0.646 53.386 54.000 0.054 0.000 0.833 212 D CB 2.415 43.272 40.800 0.094 0.000 1.607 212 D HN -0.186 nan 8.370 nan 0.000 0.463 213 L N 1.106 122.355 121.223 0.043 0.000 2.388 213 L HA 0.687 5.023 4.340 -0.006 0.000 0.264 213 L C -1.797 175.032 176.870 -0.069 0.000 0.998 213 L CA -0.443 54.372 54.840 -0.042 0.000 0.817 213 L CB 2.032 44.090 42.059 -0.001 0.000 1.338 213 L HN 0.631 nan 8.230 nan 0.000 0.414 214 N N 2.974 121.569 118.700 -0.175 0.000 2.265 214 N HA 0.457 5.193 4.740 -0.006 0.000 0.300 214 N C -1.796 173.544 175.510 -0.283 0.000 1.148 214 N CA -0.257 52.704 53.050 -0.148 0.000 0.772 214 N CB 2.026 40.443 38.487 -0.117 0.000 1.434 214 N HN 0.535 nan 8.380 nan 0.000 0.481 215 Y N 0.805 121.140 120.300 0.058 0.000 2.393 215 Y HA 0.569 5.116 4.550 -0.004 0.000 0.341 215 Y C 0.265 176.158 175.900 -0.013 0.000 0.988 215 Y CA -0.869 57.280 58.100 0.083 0.000 1.078 215 Y CB 1.590 40.146 38.460 0.160 0.000 1.203 215 Y HN 0.311 nan 8.280 nan 0.000 0.453 216 I N 0.311 120.930 120.570 0.081 0.000 2.499 216 I HA 0.764 4.930 4.170 -0.006 0.000 0.288 216 I C -0.598 175.569 176.117 0.083 0.000 1.048 216 I CA -0.617 60.681 61.300 -0.004 0.000 1.062 216 I CB 2.138 40.040 38.000 -0.163 0.000 1.238 216 I HN 0.542 nan 8.210 nan 0.000 0.426 233 F N 2.669 122.607 119.950 -0.020 0.000 2.060 233 F HA 0.003 4.527 4.527 -0.006 0.000 0.295 233 F C 1.959 177.708 175.800 -0.084 0.000 1.120 233 F CA 1.984 59.953 58.000 -0.051 0.000 1.205 233 F CB -0.131 38.849 39.000 -0.032 0.000 0.986 233 F HN -0.059 nan 8.300 nan 0.000 0.470 234 V N 2.472 122.325 119.914 -0.102 0.000 2.490 234 V HA -0.286 3.830 4.120 -0.006 0.000 0.250 234 V C 2.472 178.450 176.094 -0.194 0.000 1.061 234 V CA 2.174 64.365 62.300 -0.182 0.000 1.064 234 V CB -1.077 30.759 31.823 0.021 0.000 0.670 234 V HN 0.460 nan 8.190 nan 0.000 0.461 235 R N 0.317 120.742 120.500 -0.124 0.000 2.276 235 R HA -0.011 4.325 4.340 -0.006 0.000 0.203 235 R C 1.197 177.410 176.300 -0.145 0.000 1.017 235 R CA 1.237 57.274 56.100 -0.105 0.000 1.010 235 R CB -0.367 29.900 30.300 -0.055 0.000 0.900 235 R HN 0.453 nan 8.270 nan 0.000 0.469 236 N N 0.651 119.220 118.700 -0.219 0.000 2.203 236 N HA 0.176 4.912 4.740 -0.006 0.000 0.207 236 N C -0.217 175.122 175.510 -0.286 0.000 1.130 236 N CA -0.017 52.903 53.050 -0.217 0.000 0.861 236 N CB 0.608 38.987 38.487 -0.181 0.000 1.005 236 N HN 0.162 nan 8.380 nan 0.000 0.507 237 L N 1.772 122.776 121.223 -0.364 0.000 2.421 237 L HA 0.386 4.722 4.340 -0.006 0.000 0.263 237 L C -1.718 175.033 176.870 -0.198 0.000 1.122 237 L CA -1.509 53.134 54.840 -0.328 0.000 0.804 237 L CB 0.457 42.283 42.059 -0.389 0.000 1.150 237 L HN -0.070 nan 8.230 nan 0.000 0.457 238 P HA 0.301 nan 4.420 nan 0.000 0.277 238 P C -2.682 174.545 177.300 -0.123 0.000 1.271 238 P CA -1.832 61.194 63.100 -0.124 0.000 0.795 238 P CB -0.469 31.163 31.700 -0.113 0.000 1.101 239 P HA 0.052 nan 4.420 nan 0.000 0.262 239 P C -0.224 176.989 177.300 -0.147 0.000 1.182 239 P CA 0.454 63.489 63.100 -0.109 0.000 0.761 239 P CB 0.049 31.691 31.700 -0.097 0.000 0.795 240 Q N 3.241 122.964 119.800 -0.128 0.000 2.286 240 Q HA 0.211 4.547 4.340 -0.006 0.000 0.257 240 Q C 0.400 176.253 176.000 -0.245 0.000 0.941 240 Q CA 0.043 55.744 55.803 -0.170 0.000 0.912 240 Q CB 0.923 29.622 28.738 -0.066 0.000 1.192 240 Q HN 0.392 nan 8.270 nan 0.000 0.410 241 R N 1.980 122.197 120.500 -0.470 0.000 2.594 241 R HA 0.144 4.480 4.340 -0.006 0.000 0.272 241 R C 0.321 176.474 176.300 -0.244 0.000 1.074 241 R CA -0.204 55.606 56.100 -0.482 0.000 1.105 241 R CB 0.362 30.086 30.300 -0.960 0.000 1.008 241 R HN 0.680 nan 8.270 nan 0.000 0.472 242 N N -0.320 118.315 118.700 -0.108 0.000 2.531 242 N HA 0.165 4.901 4.740 -0.006 0.000 0.290 242 N C 0.265 175.779 175.510 0.007 0.000 1.257 242 N CA -0.882 52.148 53.050 -0.033 0.000 0.863 242 N CB 0.471 38.938 38.487 -0.034 0.000 1.320 242 N HN 0.365 nan 8.380 nan 0.000 0.538 243 c N -0.397 118.211 118.600 0.012 0.000 2.413 243 c HA -0.012 4.554 4.570 -0.006 0.000 0.276 243 c C 2.493 176.589 174.090 0.010 0.000 1.248 243 c CA 0.514 56.852 56.329 0.015 0.000 1.742 243 c CB -1.097 41.420 42.510 0.012 0.000 2.017 243 c HN 0.640 nan 8.230 nan 0.000 0.481 244 R N 0.697 121.199 120.500 0.004 0.000 2.091 244 R HA -0.165 4.171 4.340 -0.006 0.000 0.238 244 R C 2.165 178.471 176.300 0.009 0.000 1.136 244 R CA 1.377 57.480 56.100 0.005 0.000 0.959 244 R CB -0.706 29.593 30.300 -0.002 0.000 0.856 244 R HN 0.709 nan 8.270 nan 0.000 0.437 245 E N 0.949 121.150 120.200 0.000 0.000 2.049 245 E HA -0.201 4.145 4.350 -0.006 0.000 0.198 245 E C 2.112 178.718 176.600 0.009 0.000 1.007 245 E CA 1.260 57.659 56.400 -0.001 0.000 0.809 245 E CB -0.049 29.638 29.700 -0.022 0.000 0.749 245 E HN 0.260 nan 8.360 nan 0.000 0.450 246 L N 0.027 121.237 121.223 -0.022 0.000 2.056 246 L HA -0.149 4.188 4.340 -0.006 0.000 0.207 246 L C 2.848 179.817 176.870 0.165 0.000 1.078 246 L CA 1.185 56.014 54.840 -0.018 0.000 0.749 246 L CB -0.434 41.573 42.059 -0.086 0.000 0.901 246 L HN 0.103 nan 8.230 nan 0.000 0.433 247 R N -0.188 120.363 120.500 0.085 0.000 2.096 247 R HA -0.133 4.204 4.340 -0.006 0.000 0.235 247 R C 2.207 178.542 176.300 0.058 0.000 1.127 247 R CA 1.014 57.153 56.100 0.065 0.000 0.968 247 R CB -0.220 30.093 30.300 0.022 0.000 0.861 247 R HN 0.359 nan 8.270 nan 0.000 0.440 248 E N 0.311 120.543 120.200 0.052 0.000 2.106 248 E HA -0.117 4.230 4.350 -0.006 0.000 0.192 248 E C 1.979 178.616 176.600 0.061 0.000 0.984 248 E CA 0.891 57.315 56.400 0.039 0.000 0.806 248 E CB -0.201 29.516 29.700 0.028 0.000 0.750 248 E HN 0.119 nan 8.360 nan 0.000 0.458 249 S N 0.445 116.226 115.700 0.134 0.000 2.382 249 S HA -0.052 4.414 4.470 -0.006 0.000 0.228 249 S C 2.037 176.697 174.600 0.099 0.000 1.027 249 S CA 0.591 58.904 58.200 0.189 0.000 0.991 249 S CB -0.061 63.381 63.200 0.402 0.000 0.823 249 S HN 0.153 nan 8.310 nan 0.000 0.469 250 L N 0.599 121.874 121.223 0.087 0.000 2.109 250 L HA -0.035 4.301 4.340 -0.006 0.000 0.207 250 L C 2.491 179.298 176.870 -0.104 0.000 1.086 250 L CA 1.077 55.861 54.840 -0.094 0.000 0.760 250 L CB -0.393 41.616 42.059 -0.084 0.000 0.910 250 L HN 0.229 nan 8.230 nan 0.000 0.437 251 K N 0.472 120.843 120.400 -0.049 0.000 2.057 251 K HA -0.234 4.082 4.320 -0.006 0.000 0.207 251 K C 2.132 178.683 176.600 -0.081 0.000 1.049 251 K CA 1.496 57.744 56.287 -0.065 0.000 0.931 251 K CB -0.078 32.401 32.500 -0.036 0.000 0.714 251 K HN 0.026 nan 8.250 nan 0.000 0.440 252 K N 1.403 121.768 120.400 -0.059 0.000 2.148 252 K HA -0.121 4.195 4.320 -0.006 0.000 0.204 252 K C 1.854 178.393 176.600 -0.103 0.000 1.050 252 K CA 0.902 57.152 56.287 -0.062 0.000 0.942 252 K CB -0.272 32.214 32.500 -0.024 0.000 0.724 252 K HN -0.005 nan 8.250 nan 0.000 0.446 253 L N 0.720 121.855 121.223 -0.147 0.000 2.083 253 L HA 0.129 4.465 4.340 -0.006 0.000 0.209 253 L C 0.914 177.634 176.870 -0.249 0.000 1.083 253 L CA 2.061 56.767 54.840 -0.224 0.000 0.752 253 L CB -0.911 40.927 42.059 -0.368 0.000 0.899 253 L HN 0.555 nan 8.230 nan 0.000 0.433 254 G N -0.686 107.965 108.800 -0.249 0.000 2.351 254 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.297 254 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.297 254 G C 0.674 175.340 174.900 -0.389 0.000 1.054 254 G CA 0.628 45.567 45.100 -0.267 0.000 1.123 254 G HN 0.266 nan 8.290 nan 0.000 0.512 255 M N -0.373 118.886 119.600 -0.569 0.000 2.514 255 M HA 0.230 4.706 4.480 -0.006 0.000 0.258 255 M C 1.419 176.956 176.300 -1.272 0.000 1.119 255 M CA 1.332 56.052 55.300 -0.966 0.000 1.111 255 M CB -0.239 31.559 32.600 -1.337 0.000 1.390 255 M HN 0.692 nan 8.290 nan 0.000 0.475 256 G N 0.000 108.275 108.800 -0.875 0.000 5.446 256 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 256 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 256 G CA 0.000 44.738 45.100 -0.603 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925