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 3g9u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGPEIVKLKK ILREKAVPPG TEVPLDVMRK GMEKVAFKAA DDIQVEQVTV DATA SEQUENCE AGCAAEWVRA PGCQAGKAIL YLHGGGYVMG SINTHRSMVG EISRASQAAA DATA SEQUENCE LLLDYRLAPE HPFPAAVEDG VAAYRWLLDQ GFKPQHLSIS GDSAGGGLVL DATA SEQUENCE AVLVSARDQG LPMPASAIPI SPWADMTCTN DSFKTRAEAD PMXXPGGINK DATA SEQUENCE MAARYLNGAD AKHPYASPNF ANLKGLPPLL IHVGRDEVLL DDSIKLDAKA DATA SEQUENCE KADGVKSTLE IWDDMIHVWH AFHPMLPEGK QAIVRVGEFM REQWAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 3 G N 2.424 111.211 108.800 -0.022 0.000 2.630 3 G HA2 0.431 4.392 3.960 0.001 0.000 0.236 3 G HA3 0.431 4.392 3.960 0.001 0.000 0.236 3 G C -0.656 174.236 174.900 -0.013 0.000 1.248 3 G CA -0.291 44.803 45.100 -0.011 0.000 0.844 3 G HN 0.519 nan 8.290 nan 0.000 0.588 4 P HA -0.046 nan 4.420 nan 0.000 0.221 4 P C 1.013 178.306 177.300 -0.013 0.000 1.150 4 P CA 0.976 64.069 63.100 -0.011 0.000 0.800 4 P CB 0.414 32.109 31.700 -0.008 0.000 0.787 5 E N -0.029 120.168 120.200 -0.005 0.000 2.051 5 E HA -0.145 4.206 4.350 0.001 0.000 0.192 5 E C 2.000 178.588 176.600 -0.020 0.000 0.991 5 E CA 0.805 57.202 56.400 -0.005 0.000 0.799 5 E CB -1.063 28.645 29.700 0.013 0.000 0.748 5 E HN 0.179 nan 8.360 nan 0.000 0.449 6 I N -0.092 120.466 120.570 -0.020 0.000 2.252 6 I HA -0.191 3.980 4.170 0.001 0.000 0.245 6 I C 1.924 178.010 176.117 -0.052 0.000 1.102 6 I CA 0.855 62.131 61.300 -0.040 0.000 1.385 6 I CB -0.166 37.811 38.000 -0.039 0.000 1.064 6 I HN -0.055 nan 8.210 nan 0.000 0.414 7 V N 1.052 120.942 119.914 -0.041 0.000 2.252 7 V HA -0.361 3.760 4.120 0.001 0.000 0.249 7 V C 2.647 178.716 176.094 -0.042 0.000 1.056 7 V CA 2.316 64.593 62.300 -0.039 0.000 1.022 7 V CB -0.847 30.958 31.823 -0.030 0.000 0.641 7 V HN 0.429 nan 8.190 nan 0.000 0.445 8 K N -0.672 119.706 120.400 -0.038 0.000 2.097 8 K HA -0.205 4.116 4.320 0.001 0.000 0.206 8 K C 2.122 178.687 176.600 -0.058 0.000 1.049 8 K CA 1.627 57.891 56.287 -0.038 0.000 0.933 8 K CB -0.230 32.253 32.500 -0.028 0.000 0.717 8 K HN 0.343 nan 8.250 nan 0.000 0.442 9 L N 1.580 122.754 121.223 -0.082 0.000 2.072 9 L HA -0.103 4.237 4.340 0.001 0.000 0.205 9 L C 1.889 178.669 176.870 -0.150 0.000 1.079 9 L CA 1.726 56.480 54.840 -0.143 0.000 0.752 9 L CB -0.312 41.626 42.059 -0.201 0.000 0.906 9 L HN -0.014 nan 8.230 nan 0.000 0.436 10 K N -0.329 120.004 120.400 -0.112 0.000 2.032 10 K HA -0.256 4.065 4.320 0.001 0.000 0.209 10 K C 2.218 178.777 176.600 -0.069 0.000 1.048 10 K CA 1.993 58.226 56.287 -0.089 0.000 0.927 10 K CB -0.172 32.290 32.500 -0.064 0.000 0.712 10 K HN 0.251 nan 8.250 nan 0.000 0.441 11 K N 1.076 121.443 120.400 -0.056 0.000 2.002 11 K HA -0.126 4.195 4.320 0.001 0.000 0.209 11 K C 1.993 178.569 176.600 -0.040 0.000 1.048 11 K CA 1.364 57.627 56.287 -0.040 0.000 0.930 11 K CB -0.096 32.385 32.500 -0.032 0.000 0.714 11 K HN 0.043 nan 8.250 nan 0.000 0.438 12 I N 1.143 121.684 120.570 -0.047 0.000 2.118 12 I HA -0.353 3.817 4.170 0.001 0.000 0.241 12 I C 2.219 178.310 176.117 -0.042 0.000 1.070 12 I CA 1.381 62.657 61.300 -0.040 0.000 1.327 12 I CB -0.319 37.656 38.000 -0.041 0.000 1.034 12 I HN 0.230 nan 8.210 nan 0.000 0.405 13 L N 0.049 121.229 121.223 -0.071 0.000 2.042 13 L HA -0.232 4.109 4.340 0.001 0.000 0.210 13 L C 2.788 179.639 176.870 -0.030 0.000 1.076 13 L CA 1.485 56.290 54.840 -0.058 0.000 0.749 13 L CB -0.627 41.373 42.059 -0.098 0.000 0.893 13 L HN 0.211 nan 8.230 nan 0.000 0.432 14 R N -0.106 120.375 120.500 -0.032 0.000 2.081 14 R HA -0.148 4.193 4.340 0.001 0.000 0.235 14 R C 2.198 178.489 176.300 -0.014 0.000 1.131 14 R CA 1.308 57.396 56.100 -0.020 0.000 0.960 14 R CB -0.294 29.994 30.300 -0.021 0.000 0.856 14 R HN 0.469 nan 8.270 nan 0.000 0.436 15 E N 0.678 120.869 120.200 -0.015 0.000 2.085 15 E HA -0.227 4.124 4.350 0.001 0.000 0.194 15 E C 1.812 178.409 176.600 -0.005 0.000 0.994 15 E CA 1.192 57.587 56.400 -0.009 0.000 0.801 15 E CB -0.048 29.646 29.700 -0.009 0.000 0.743 15 E HN 0.162 nan 8.360 nan 0.000 0.453 16 K N 0.620 121.017 120.400 -0.005 0.000 2.305 16 K HA 0.092 4.412 4.320 0.001 0.000 0.199 16 K C 0.461 177.062 176.600 0.002 0.000 1.047 16 K CA 0.289 56.576 56.287 0.000 0.000 0.976 16 K CB 0.228 32.730 32.500 0.003 0.000 0.765 16 K HN 0.039 nan 8.250 nan 0.000 0.474 17 A N 0.643 123.463 122.820 0.000 0.000 2.498 17 A HA 0.155 4.476 4.320 0.001 0.000 0.239 17 A C -0.180 177.405 177.584 0.001 0.000 1.068 17 A CA -0.279 51.760 52.037 0.002 0.000 0.766 17 A CB 0.361 19.361 19.000 0.000 0.000 1.003 17 A HN 0.016 nan 8.150 nan 0.000 0.497 18 V N 4.785 124.700 119.914 0.003 0.000 2.555 18 V HA 0.189 4.310 4.120 0.001 0.000 0.286 18 V C -1.676 174.419 176.094 0.001 0.000 1.044 18 V CA -0.906 61.395 62.300 0.002 0.000 1.026 18 V CB 0.647 32.472 31.823 0.004 0.000 0.981 18 V HN 0.866 nan 8.190 nan 0.000 0.480 19 P HA 0.121 nan 4.420 nan 0.000 0.267 19 P C -2.615 174.685 177.300 0.001 0.000 1.201 19 P CA -0.762 62.338 63.100 0.000 0.000 0.775 19 P CB -0.324 31.376 31.700 0.001 0.000 0.854 20 P HA 0.135 nan 4.420 nan 0.000 0.267 20 P C 0.939 178.239 177.300 0.002 0.000 1.209 20 P CA 1.045 64.145 63.100 0.001 0.000 0.763 20 P CB 0.180 31.881 31.700 0.001 0.000 0.816 21 G N 2.046 110.847 108.800 0.002 0.000 2.313 21 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 21 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 21 G C 0.484 175.386 174.900 0.004 0.000 1.023 21 G CA 0.106 45.208 45.100 0.003 0.000 0.626 21 G HN 0.811 nan 8.290 nan 0.000 0.503 22 T N 1.617 116.173 114.554 0.004 0.000 2.871 22 T HA 0.380 4.731 4.350 0.001 0.000 0.296 22 T C 0.181 174.885 174.700 0.006 0.000 0.998 22 T CA 0.775 62.877 62.100 0.004 0.000 1.162 22 T CB 0.447 69.317 68.868 0.004 0.000 0.947 22 T HN 0.360 nan 8.240 nan 0.000 0.536 23 E N 3.999 124.203 120.200 0.007 0.000 2.044 23 E HA 0.285 4.635 4.350 0.001 0.000 0.282 23 E C -0.388 176.218 176.600 0.010 0.000 1.031 23 E CA -0.555 55.851 56.400 0.010 0.000 0.824 23 E CB 1.279 30.985 29.700 0.011 0.000 1.076 23 E HN 0.491 nan 8.360 nan 0.000 0.395 24 V N 5.707 125.627 119.914 0.011 0.000 2.432 24 V HA 0.162 4.282 4.120 0.001 0.000 0.275 24 V C -1.929 174.174 176.094 0.015 0.000 1.043 24 V CA -1.807 60.500 62.300 0.012 0.000 0.925 24 V CB 0.692 32.522 31.823 0.011 0.000 0.985 24 V HN 0.538 nan 8.190 nan 0.000 0.466 25 P HA 0.088 nan 4.420 nan 0.000 0.267 25 P C 1.098 178.410 177.300 0.019 0.000 1.200 25 P CA -0.138 62.972 63.100 0.016 0.000 0.772 25 P CB 0.702 32.409 31.700 0.012 0.000 0.855 26 L N 2.177 123.414 121.223 0.025 0.000 1.990 26 L HA -0.218 4.123 4.340 0.001 0.000 0.213 26 L C 1.950 178.834 176.870 0.023 0.000 1.072 26 L CA 2.349 57.208 54.840 0.030 0.000 0.755 26 L CB -0.591 41.491 42.059 0.039 0.000 0.889 26 L HN 0.591 nan 8.230 nan 0.000 0.432 27 D N -0.849 119.561 120.400 0.017 0.000 2.182 27 D HA -0.168 4.473 4.640 0.001 0.000 0.201 27 D C 1.968 178.272 176.300 0.008 0.000 0.986 27 D CA 1.379 55.386 54.000 0.011 0.000 0.847 27 D CB -0.490 40.315 40.800 0.008 0.000 0.942 27 D HN 0.280 nan 8.370 nan 0.000 0.467 28 V N 1.116 121.035 119.914 0.008 0.000 2.323 28 V HA -0.220 3.901 4.120 0.001 0.000 0.244 28 V C 2.901 178.998 176.094 0.005 0.000 1.041 28 V CA 1.659 63.963 62.300 0.006 0.000 1.025 28 V CB -0.509 31.317 31.823 0.006 0.000 0.656 28 V HN 0.153 nan 8.190 nan 0.000 0.451 29 M N -0.569 119.037 119.600 0.010 0.000 2.108 29 M HA -0.234 4.246 4.480 0.001 0.000 0.261 29 M C 2.452 178.756 176.300 0.007 0.000 1.066 29 M CA 1.991 57.298 55.300 0.012 0.000 1.107 29 M CB -0.545 32.068 32.600 0.022 0.000 1.356 29 M HN 0.212 nan 8.290 nan 0.000 0.406 30 R N 0.261 120.766 120.500 0.008 0.000 2.091 30 R HA -0.125 4.215 4.340 0.001 0.000 0.238 30 R C 2.192 178.484 176.300 -0.013 0.000 1.136 30 R CA 1.366 57.466 56.100 -0.000 0.000 0.959 30 R CB -0.259 30.043 30.300 0.003 0.000 0.856 30 R HN 0.409 nan 8.270 nan 0.000 0.437 31 K N -0.483 119.911 120.400 -0.010 0.000 2.076 31 K HA -0.005 4.316 4.320 0.001 0.000 0.204 31 K C 2.247 178.835 176.600 -0.020 0.000 1.051 31 K CA 1.161 57.439 56.287 -0.015 0.000 0.949 31 K CB -0.195 32.300 32.500 -0.009 0.000 0.726 31 K HN 0.270 nan 8.250 nan 0.000 0.443 32 G N 1.872 110.663 108.800 -0.016 0.000 2.446 32 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 32 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 32 G C 1.484 176.363 174.900 -0.035 0.000 1.168 32 G CA 0.808 45.896 45.100 -0.020 0.000 0.771 32 G HN 0.172 nan 8.290 nan 0.000 0.551 33 M N 0.000 119.579 119.600 -0.035 0.000 2.159 33 M HA -0.047 4.433 4.480 0.001 0.000 0.263 33 M C 2.478 178.732 176.300 -0.078 0.000 1.063 33 M CA 1.382 56.648 55.300 -0.056 0.000 1.110 33 M CB -0.077 32.503 32.600 -0.033 0.000 1.374 33 M HN 0.139 nan 8.290 nan 0.000 0.411 34 E N 0.736 120.900 120.200 -0.059 0.000 2.072 34 E HA -0.239 4.112 4.350 0.001 0.000 0.191 34 E C 1.826 178.391 176.600 -0.058 0.000 0.985 34 E CA 1.696 58.060 56.400 -0.060 0.000 0.801 34 E CB -0.433 29.240 29.700 -0.045 0.000 0.750 34 E HN 0.576 nan 8.360 nan 0.000 0.452 35 K N 1.360 121.732 120.400 -0.047 0.000 2.148 35 K HA -0.100 4.221 4.320 0.001 0.000 0.204 35 K C 1.860 178.430 176.600 -0.051 0.000 1.050 35 K CA 1.528 57.793 56.287 -0.037 0.000 0.942 35 K CB -0.214 32.272 32.500 -0.024 0.000 0.724 35 K HN 0.129 nan 8.250 nan 0.000 0.446 36 V N -2.010 117.854 119.914 -0.084 0.000 3.649 36 V HA 0.442 4.562 4.120 0.001 0.000 0.275 36 V C 0.728 176.674 176.094 -0.247 0.000 1.281 36 V CA -0.282 61.941 62.300 -0.128 0.000 1.143 36 V CB -0.949 30.797 31.823 -0.128 0.000 0.892 36 V HN 0.331 nan 8.190 nan 0.000 0.441 37 A N 1.004 123.704 122.820 -0.201 0.000 2.548 37 A HA 0.429 4.750 4.320 0.001 0.000 0.247 37 A C -0.129 177.365 177.584 -0.149 0.000 1.067 37 A CA -0.105 51.788 52.037 -0.240 0.000 0.757 37 A CB -0.626 18.293 19.000 -0.135 0.000 0.996 37 A HN 0.379 nan 8.150 nan 0.000 0.504 38 F N 2.112 122.003 119.950 -0.097 0.000 2.578 38 F HA 0.103 4.630 4.527 -0.000 0.000 0.376 38 F C 1.312 177.081 175.800 -0.052 0.000 1.085 38 F CA 0.114 58.067 58.000 -0.079 0.000 1.260 38 F CB 0.378 39.308 39.000 -0.117 0.000 1.095 38 F HN 0.530 nan 8.300 nan 0.000 0.573 39 K N 2.606 123.112 120.400 0.177 0.000 2.484 39 K HA 0.311 4.632 4.320 0.001 0.000 0.280 39 K C 0.100 176.750 176.600 0.084 0.000 1.013 39 K CA -0.248 56.093 56.287 0.091 0.000 1.029 39 K CB 0.443 32.981 32.500 0.064 0.000 0.902 39 K HN 0.783 nan 8.250 nan 0.000 0.481 40 A N 3.112 125.968 122.820 0.061 0.000 2.366 40 A HA 0.378 4.699 4.320 0.001 0.000 0.249 40 A C -0.035 177.573 177.584 0.040 0.000 1.084 40 A CA 0.006 52.076 52.037 0.055 0.000 0.794 40 A CB 0.369 19.389 19.000 0.033 0.000 1.034 40 A HN 0.870 nan 8.150 nan 0.000 0.491 41 A N 0.791 123.633 122.820 0.037 0.000 2.561 41 A HA 0.232 4.552 4.320 0.001 0.000 0.234 41 A C 1.132 178.726 177.584 0.017 0.000 1.055 41 A CA 0.513 52.564 52.037 0.023 0.000 0.756 41 A CB 0.087 19.098 19.000 0.017 0.000 0.986 41 A HN 0.954 nan 8.150 nan 0.000 0.505 42 D N 1.214 121.621 120.400 0.013 0.000 2.363 42 D HA -0.123 4.517 4.640 0.001 0.000 0.226 42 D C 0.220 176.527 176.300 0.012 0.000 1.020 42 D CA 0.987 54.995 54.000 0.013 0.000 0.892 42 D CB -0.005 40.802 40.800 0.011 0.000 0.900 42 D HN 0.624 nan 8.370 nan 0.000 0.531 43 D N 0.179 120.586 120.400 0.010 0.000 2.349 43 D HA -0.011 4.630 4.640 0.001 0.000 0.214 43 D C 0.615 176.922 176.300 0.011 0.000 1.063 43 D CA -0.446 53.559 54.000 0.009 0.000 0.847 43 D CB 0.014 40.818 40.800 0.007 0.000 0.933 43 D HN 0.122 nan 8.370 nan 0.000 0.513 44 I N 1.621 122.199 120.570 0.014 0.000 2.352 44 I HA 0.250 4.421 4.170 0.001 0.000 0.290 44 I C 0.456 176.589 176.117 0.026 0.000 1.036 44 I CA -0.294 61.017 61.300 0.018 0.000 1.336 44 I CB 0.444 38.453 38.000 0.014 0.000 1.407 44 I HN 0.037 nan 8.210 nan 0.000 0.497 45 Q N 3.981 123.800 119.800 0.033 0.000 2.306 45 Q HA 0.740 5.080 4.340 0.001 0.000 0.269 45 Q C -1.442 174.597 176.000 0.065 0.000 1.053 45 Q CA -0.679 55.149 55.803 0.041 0.000 0.879 45 Q CB 2.994 31.752 28.738 0.034 0.000 1.344 45 Q HN 0.455 nan 8.270 nan 0.000 0.464 46 V N 1.145 121.101 119.914 0.070 0.000 2.841 46 V HA 0.419 4.540 4.120 0.001 0.000 0.310 46 V C -1.451 174.709 176.094 0.110 0.000 1.090 46 V CA -0.451 61.905 62.300 0.094 0.000 0.930 46 V CB 2.166 34.027 31.823 0.064 0.000 1.014 46 V HN 0.805 nan 8.190 nan 0.000 0.425 47 E N 3.683 123.982 120.200 0.165 0.000 2.260 47 E HA 0.396 4.747 4.350 0.001 0.000 0.266 47 E C -1.179 175.522 176.600 0.167 0.000 0.887 47 E CA -0.589 55.917 56.400 0.176 0.000 0.777 47 E CB 1.857 31.698 29.700 0.237 0.000 1.205 47 E HN 0.704 nan 8.360 nan 0.000 0.414 48 Q N 2.285 122.145 119.800 0.099 0.000 2.296 48 Q HA 0.343 4.684 4.340 0.001 0.000 0.262 48 Q C -0.196 175.837 176.000 0.055 0.000 0.981 48 Q CA -0.336 55.495 55.803 0.046 0.000 0.905 48 Q CB 1.506 30.259 28.738 0.026 0.000 1.186 48 Q HN 0.408 nan 8.270 nan 0.000 0.399 49 V N -0.822 119.083 119.914 -0.016 0.000 3.102 49 V HA 0.738 4.859 4.120 0.001 0.000 0.312 49 V C -0.313 175.692 176.094 -0.147 0.000 1.135 49 V CA -1.076 61.201 62.300 -0.038 0.000 1.022 49 V CB 1.887 33.652 31.823 -0.096 0.000 1.056 49 V HN 0.759 nan 8.190 nan 0.000 0.436 50 T N 0.219 114.684 114.554 -0.147 0.000 2.807 50 T HA 0.768 5.119 4.350 0.001 0.000 0.279 50 T C -1.104 173.363 174.700 -0.388 0.000 0.993 50 T CA -0.463 61.510 62.100 -0.212 0.000 0.970 50 T CB 1.373 70.176 68.868 -0.109 0.000 0.950 50 T HN 0.919 nan 8.240 nan 0.000 0.441 51 V N 4.093 123.702 119.914 -0.507 0.000 2.482 51 V HA 0.728 4.848 4.120 0.001 0.000 0.295 51 V C 0.674 176.534 176.094 -0.391 0.000 1.026 51 V CA -0.281 61.547 62.300 -0.787 0.000 0.856 51 V CB 0.817 31.987 31.823 -1.088 0.000 1.001 51 V HN 1.624 nan 8.190 nan 0.000 0.424 52 A N 3.957 126.630 122.820 -0.245 0.000 2.791 52 A HA 0.042 4.363 4.320 0.001 0.000 0.292 52 A C 1.722 179.250 177.584 -0.094 0.000 1.487 52 A CA 1.327 53.306 52.037 -0.097 0.000 0.760 52 A CB -1.548 17.407 19.000 -0.076 0.000 1.031 52 A HN 2.695 nan 8.150 nan 0.000 0.503 53 G N -3.194 105.550 108.800 -0.093 0.000 2.180 53 G HA2 -0.209 3.751 3.960 0.001 0.000 0.263 53 G HA3 -0.209 3.751 3.960 0.001 0.000 0.263 53 G C 0.503 175.345 174.900 -0.097 0.000 0.989 53 G CA 0.880 45.931 45.100 -0.080 0.000 0.692 53 G HN 1.837 nan 8.290 nan 0.000 0.526 54 C N 0.248 119.471 119.300 -0.128 0.000 2.529 54 C HA 0.884 5.344 4.460 0.001 0.000 0.329 54 C C 1.043 175.947 174.990 -0.143 0.000 1.194 54 C CA -0.361 58.585 59.018 -0.120 0.000 1.779 54 C CB 1.315 28.990 27.740 -0.108 0.000 2.322 54 C HN 1.100 nan 8.230 nan 0.000 0.500 55 A N 1.626 124.378 122.820 -0.113 0.000 2.462 55 A HA 0.648 4.969 4.320 0.001 0.000 0.243 55 A C 0.179 177.674 177.584 -0.148 0.000 1.076 55 A CA 0.380 52.346 52.037 -0.118 0.000 0.773 55 A CB 0.059 19.010 19.000 -0.082 0.000 1.010 55 A HN 1.491 nan 8.150 nan 0.000 0.493 56 A N 2.011 124.719 122.820 -0.187 0.000 2.569 56 A HA 0.808 5.128 4.320 0.001 0.000 0.290 56 A C -0.626 176.851 177.584 -0.178 0.000 1.136 56 A CA -0.608 51.297 52.037 -0.220 0.000 0.710 56 A CB 1.223 19.985 19.000 -0.396 0.000 1.303 56 A HN 0.805 nan 8.150 nan 0.000 0.413 57 E N -0.500 119.602 120.200 -0.162 0.000 2.293 57 E HA 0.339 4.690 4.350 0.001 0.000 0.270 57 E C -1.776 174.774 176.600 -0.083 0.000 0.879 57 E CA -0.275 56.080 56.400 -0.074 0.000 0.756 57 E CB 1.818 31.519 29.700 0.001 0.000 1.208 57 E HN 0.608 nan 8.360 nan 0.000 0.428 58 W N 2.192 123.511 121.300 0.032 0.000 2.311 58 W HA 0.328 4.989 4.660 0.001 0.000 0.310 58 W C -0.508 176.032 176.519 0.035 0.000 1.274 58 W CA -0.474 56.902 57.345 0.052 0.000 1.215 58 W CB 0.919 30.430 29.460 0.085 0.000 1.227 58 W HN 0.139 nan 8.180 nan 0.000 0.523 59 V N 5.697 125.804 119.914 0.321 0.000 2.350 59 V HA 0.451 4.572 4.120 0.001 0.000 0.285 59 V C -0.202 175.988 176.094 0.160 0.000 1.014 59 V CA -1.141 61.261 62.300 0.170 0.000 0.831 59 V CB 1.158 33.031 31.823 0.083 0.000 1.000 59 V HN 0.468 nan 8.190 nan 0.000 0.433 60 R N 3.480 124.047 120.500 0.113 0.000 2.435 60 R HA 0.750 5.090 4.340 0.001 0.000 0.308 60 R C -0.065 176.259 176.300 0.041 0.000 0.975 60 R CA -0.380 55.764 56.100 0.073 0.000 0.867 60 R CB 2.171 32.497 30.300 0.043 0.000 1.171 60 R HN 0.770 nan 8.270 nan 0.000 0.470 61 A N 4.632 127.472 122.820 0.032 0.000 2.280 61 A HA 0.502 4.822 4.320 0.001 0.000 0.268 61 A C -1.972 175.619 177.584 0.013 0.000 1.111 61 A CA -1.250 50.797 52.037 0.016 0.000 0.814 61 A CB -0.238 18.768 19.000 0.010 0.000 1.093 61 A HN 0.452 nan 8.150 nan 0.000 0.498 62 P HA 0.270 nan 4.420 nan 0.000 0.272 62 P C 0.592 177.895 177.300 0.005 0.000 1.223 62 P CA 1.295 64.397 63.100 0.004 0.000 0.784 62 P CB 0.660 32.362 31.700 0.004 0.000 0.923 63 G N 0.473 109.273 108.800 -0.001 0.000 2.137 63 G HA2 -0.213 3.748 3.960 0.001 0.000 0.237 63 G HA3 -0.213 3.748 3.960 0.001 0.000 0.237 63 G C 0.077 174.974 174.900 -0.003 0.000 1.002 63 G CA -0.252 44.848 45.100 -0.000 0.000 0.702 63 G HN 0.700 nan 8.290 nan 0.000 0.515 64 C N 1.141 120.434 119.300 -0.011 0.000 2.585 64 C HA 0.515 4.975 4.460 0.001 0.000 0.406 64 C C 0.826 175.783 174.990 -0.055 0.000 1.312 64 C CA -0.636 58.369 59.018 -0.021 0.000 1.924 64 C CB 1.053 28.783 27.740 -0.017 0.000 2.578 64 C HN 0.531 nan 8.230 nan 0.000 0.580 65 Q N 2.046 121.798 119.800 -0.079 0.000 2.293 65 Q HA 0.381 4.721 4.340 0.001 0.000 0.263 65 Q C 0.241 176.153 176.000 -0.145 0.000 1.002 65 Q CA 0.084 55.812 55.803 -0.125 0.000 0.910 65 Q CB 1.034 29.667 28.738 -0.175 0.000 1.185 65 Q HN 0.872 nan 8.270 nan 0.000 0.401 66 A N 2.178 124.916 122.820 -0.136 0.000 2.573 66 A HA 0.337 4.658 4.320 0.001 0.000 0.250 66 A C 1.278 178.751 177.584 -0.185 0.000 1.049 66 A CA 1.163 53.111 52.037 -0.148 0.000 0.767 66 A CB -0.558 18.358 19.000 -0.140 0.000 0.965 66 A HN 1.072 nan 8.150 nan 0.000 0.514 67 G N 2.106 110.821 108.800 -0.141 0.000 2.232 67 G HA2 -0.185 3.775 3.960 0.001 0.000 0.226 67 G HA3 -0.185 3.775 3.960 0.001 0.000 0.226 67 G C 0.249 175.160 174.900 0.018 0.000 0.996 67 G CA 0.402 45.413 45.100 -0.148 0.000 0.626 67 G HN 0.833 nan 8.290 nan 0.000 0.509 68 K N 0.670 121.007 120.400 -0.105 0.000 2.123 68 K HA 0.802 5.122 4.320 0.001 0.000 0.259 68 K C -0.146 176.437 176.600 -0.028 0.000 0.960 68 K CA 0.088 56.216 56.287 -0.264 0.000 0.872 68 K CB 2.157 34.092 32.500 -0.941 0.000 1.079 68 K HN 0.768 nan 8.250 nan 0.000 0.440 69 A N 2.395 125.232 122.820 0.028 0.000 2.594 69 A HA 0.616 4.937 4.320 0.001 0.000 0.295 69 A C -1.234 176.542 177.584 0.321 0.000 1.071 69 A CA -0.814 51.288 52.037 0.110 0.000 0.685 69 A CB 0.927 19.777 19.000 -0.250 0.000 1.285 69 A HN 0.664 nan 8.150 nan 0.000 0.405 70 I N 1.765 122.524 120.570 0.316 0.000 2.362 70 I HA 0.281 4.452 4.170 0.001 0.000 0.289 70 I C -0.520 175.716 176.117 0.199 0.000 0.994 70 I CA -0.781 60.690 61.300 0.285 0.000 1.158 70 I CB 1.649 39.822 38.000 0.287 0.000 1.315 70 I HN 0.577 nan 8.210 nan 0.000 0.451 71 L N 8.315 129.631 121.223 0.154 0.000 2.456 71 L HA 0.139 4.480 4.340 0.001 0.000 0.277 71 L C -1.029 175.885 176.870 0.073 0.000 1.124 71 L CA 0.392 55.285 54.840 0.088 0.000 0.880 71 L CB -0.394 41.717 42.059 0.087 0.000 1.192 71 L HN 0.412 nan 8.230 nan 0.000 0.463 72 Y N 5.740 126.030 120.300 -0.016 0.000 2.335 72 Y HA 0.562 5.113 4.550 0.001 0.000 0.339 72 Y C -0.827 175.055 175.900 -0.030 0.000 0.987 72 Y CA -0.692 57.395 58.100 -0.021 0.000 1.140 72 Y CB 0.994 39.455 38.460 0.002 0.000 1.173 72 Y HN 0.527 nan 8.280 nan 0.000 0.486 73 L N 7.457 128.241 121.223 -0.732 0.000 2.294 73 L HA 0.331 4.672 4.340 0.001 0.000 0.283 73 L C -0.443 176.127 176.870 -0.499 0.000 1.015 73 L CA -1.037 53.527 54.840 -0.460 0.000 0.831 73 L CB 0.464 42.243 42.059 -0.466 0.000 1.217 73 L HN 0.722 nan 8.230 nan 0.000 0.420 74 H N 1.057 120.054 119.070 -0.122 0.000 2.607 74 H HA 0.621 5.178 4.556 0.002 0.000 0.367 74 H C 0.427 175.564 175.328 -0.319 0.000 1.181 74 H CA -0.317 55.508 56.048 -0.371 0.000 1.402 74 H CB 0.797 30.175 29.762 -0.639 0.000 1.474 74 H HN 0.546 nan 8.280 nan 0.000 0.596 75 G N -0.961 107.721 108.800 -0.198 0.000 2.535 75 G HA2 0.440 4.401 3.960 0.001 0.000 0.282 75 G HA3 0.440 4.401 3.960 0.001 0.000 0.282 75 G C 0.523 175.526 174.900 0.172 0.000 1.350 75 G CA -0.851 44.261 45.100 0.020 0.000 1.039 75 G HN 1.557 nan 8.290 nan 0.000 0.509 76 G N -2.926 105.960 108.800 0.142 0.000 2.174 76 G HA2 0.367 4.328 3.960 0.001 0.000 0.140 76 G HA3 0.367 4.328 3.960 0.001 0.000 0.140 76 G C 1.125 176.091 174.900 0.110 0.000 1.031 76 G CA 0.722 45.907 45.100 0.141 0.000 0.728 76 G HN 2.388 nan 8.290 nan 0.000 0.496 77 G N -0.479 108.381 108.800 0.099 0.000 2.203 77 G HA2 -0.188 3.772 3.960 0.001 0.000 0.263 77 G HA3 -0.188 3.772 3.960 0.001 0.000 0.263 77 G C 0.810 175.899 174.900 0.315 0.000 1.012 77 G CA 1.245 46.497 45.100 0.252 0.000 0.749 77 G HN 1.956 nan 8.290 nan 0.000 0.512 78 Y N -4.160 116.199 120.300 0.099 0.000 4.881 78 Y HA -0.382 4.168 4.550 0.001 0.000 0.241 78 Y C 2.158 178.117 175.900 0.099 0.000 0.985 78 Y CA 2.179 60.260 58.100 -0.031 0.000 1.976 78 Y CB -1.783 36.343 38.460 -0.558 0.000 1.528 78 Y HN 1.192 nan 8.280 nan 0.000 0.581 79 V N -3.273 116.778 119.914 0.228 0.000 3.548 79 V HA 0.408 4.529 4.120 0.001 0.000 0.279 79 V C 0.542 176.709 176.094 0.123 0.000 1.446 79 V CA 0.831 63.242 62.300 0.185 0.000 1.023 79 V CB 0.635 32.562 31.823 0.175 0.000 0.820 79 V HN 0.321 nan 8.190 nan 0.000 0.438 80 M N -0.670 118.997 119.600 0.112 0.000 3.557 80 M HA 0.903 5.384 4.480 0.001 0.000 0.301 80 M C 0.081 176.432 176.300 0.086 0.000 1.451 80 M CA -0.102 55.240 55.300 0.071 0.000 0.816 80 M CB 1.349 33.983 32.600 0.055 0.000 1.848 80 M HN 0.961 nan 8.290 nan 0.000 0.456 81 G N 0.704 109.498 108.800 -0.008 0.000 2.690 81 G HA2 0.315 4.276 3.960 0.001 0.000 0.686 81 G HA3 0.315 4.276 3.960 0.001 0.000 0.686 81 G C -0.746 173.826 174.900 -0.546 0.000 1.277 81 G CA -0.141 44.844 45.100 -0.191 0.000 0.799 81 G HN 2.069 nan 8.290 nan 0.000 0.613 82 S N -0.692 114.554 115.700 -0.757 0.000 2.703 82 S HA 0.679 5.150 4.470 0.001 0.000 0.273 82 S C 1.186 175.518 174.600 -0.447 0.000 1.178 82 S CA -0.151 57.700 58.200 -0.582 0.000 0.838 82 S CB 0.811 63.863 63.200 -0.247 0.000 1.178 82 S HN 1.147 nan 8.310 nan 0.000 0.494 83 I N 1.302 121.741 120.570 -0.218 0.000 2.208 83 I HA -0.184 3.986 4.170 0.001 0.000 0.245 83 I C 2.643 178.725 176.117 -0.059 0.000 1.097 83 I CA 1.969 63.213 61.300 -0.094 0.000 1.363 83 I CB -0.667 37.294 38.000 -0.065 0.000 1.051 83 I HN 0.751 nan 8.210 nan 0.000 0.413 84 N N 0.609 119.265 118.700 -0.073 0.000 2.069 84 N HA -0.212 4.529 4.740 0.001 0.000 0.191 84 N C 1.901 177.378 175.510 -0.055 0.000 1.031 84 N CA 2.370 55.388 53.050 -0.053 0.000 0.852 84 N CB -0.265 38.188 38.487 -0.056 0.000 1.018 84 N HN 0.440 nan 8.380 nan 0.000 0.423 85 T N -3.582 110.933 114.554 -0.065 0.000 2.929 85 T HA -0.126 4.225 4.350 0.001 0.000 0.271 85 T C 1.138 175.747 174.700 -0.153 0.000 1.085 85 T CA 1.488 63.536 62.100 -0.086 0.000 1.125 85 T CB -0.408 68.446 68.868 -0.024 0.000 0.874 85 T HN 0.337 nan 8.240 nan 0.000 0.494 86 H N -0.879 118.117 119.070 -0.123 0.000 2.893 86 H HA 0.470 5.027 4.556 0.002 0.000 0.270 86 H C 2.122 177.389 175.328 -0.101 0.000 1.095 86 H CA -0.358 55.636 56.048 -0.090 0.000 1.186 86 H CB 0.229 29.982 29.762 -0.015 0.000 1.562 86 H HN 0.205 nan 8.280 nan 0.000 0.536 87 R N 0.066 120.568 120.500 0.004 0.000 2.096 87 R HA -0.150 4.191 4.340 0.001 0.000 0.235 87 R C 2.140 178.429 176.300 -0.019 0.000 1.127 87 R CA 1.518 57.610 56.100 -0.013 0.000 0.968 87 R CB -0.002 30.297 30.300 -0.000 0.000 0.861 87 R HN 0.208 nan 8.270 nan 0.000 0.440 88 S N 0.411 116.121 115.700 0.015 0.000 2.344 88 S HA -0.221 4.249 4.470 0.001 0.000 0.217 88 S C 1.984 176.600 174.600 0.026 0.000 1.033 88 S CA 1.651 59.900 58.200 0.081 0.000 1.017 88 S CB -0.231 63.095 63.200 0.209 0.000 0.941 88 S HN 0.464 nan 8.310 nan 0.000 0.430 89 M N 0.797 120.409 119.600 0.021 0.000 2.149 89 M HA -0.081 4.400 4.480 0.001 0.000 0.261 89 M C 1.881 178.027 176.300 -0.256 0.000 1.064 89 M CA 1.608 56.836 55.300 -0.119 0.000 1.102 89 M CB -0.228 32.313 32.600 -0.098 0.000 1.369 89 M HN 0.316 nan 8.290 nan 0.000 0.408 90 V N 0.145 119.891 119.914 -0.280 0.000 2.427 90 V HA -0.154 3.966 4.120 0.001 0.000 0.248 90 V C 2.587 178.558 176.094 -0.204 0.000 1.051 90 V CA 1.926 63.992 62.300 -0.389 0.000 1.048 90 V CB -1.567 29.971 31.823 -0.474 0.000 0.666 90 V HN 0.716 nan 8.190 nan 0.000 0.456 91 G N -0.165 108.555 108.800 -0.133 0.000 2.442 91 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 91 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 91 G C 1.444 176.280 174.900 -0.106 0.000 1.141 91 G CA 0.698 45.751 45.100 -0.079 0.000 0.763 91 G HN 0.498 nan 8.290 nan 0.000 0.554 92 E N 0.282 120.365 120.200 -0.195 0.000 2.208 92 E HA 0.030 4.381 4.350 0.001 0.000 0.193 92 E C 2.540 179.053 176.600 -0.146 0.000 0.988 92 E CA 0.234 56.499 56.400 -0.225 0.000 0.828 92 E CB -0.069 29.344 29.700 -0.480 0.000 0.763 92 E HN 0.545 nan 8.360 nan 0.000 0.478 93 I N 0.699 121.182 120.570 -0.145 0.000 2.286 93 I HA -0.202 3.969 4.170 0.001 0.000 0.245 93 I C 2.583 178.697 176.117 -0.005 0.000 1.104 93 I CA 0.795 62.051 61.300 -0.075 0.000 1.397 93 I CB -0.227 37.709 38.000 -0.106 0.000 1.072 93 I HN 0.013 nan 8.210 nan 0.000 0.417 94 S N 0.949 116.644 115.700 -0.009 0.000 2.370 94 S HA -0.262 4.208 4.470 0.001 0.000 0.226 94 S C 2.299 176.925 174.600 0.044 0.000 1.033 94 S CA 1.593 59.822 58.200 0.047 0.000 1.011 94 S CB -0.279 62.949 63.200 0.046 0.000 0.852 94 S HN 0.323 nan 8.310 nan 0.000 0.457 95 R N 0.271 120.776 120.500 0.008 0.000 2.073 95 R HA -0.036 4.305 4.340 0.001 0.000 0.234 95 R C 2.426 178.745 176.300 0.032 0.000 1.134 95 R CA 1.436 57.542 56.100 0.011 0.000 0.952 95 R CB -0.675 29.616 30.300 -0.015 0.000 0.850 95 R HN 0.495 nan 8.270 nan 0.000 0.433 96 A N 0.057 122.894 122.820 0.029 0.000 1.968 96 A HA -0.104 4.217 4.320 0.001 0.000 0.217 96 A C 1.982 179.619 177.584 0.089 0.000 1.169 96 A CA 1.659 53.727 52.037 0.051 0.000 0.638 96 A CB -0.254 18.770 19.000 0.041 0.000 0.812 96 A HN 0.548 nan 8.150 nan 0.000 0.446 97 S N -1.681 114.089 115.700 0.116 0.000 2.556 97 S HA 0.135 4.605 4.470 0.001 0.000 0.216 97 S C 0.531 175.276 174.600 0.241 0.000 0.970 97 S CA 0.525 58.845 58.200 0.200 0.000 0.912 97 S CB -0.284 63.065 63.200 0.247 0.000 0.790 97 S HN 0.553 nan 8.310 nan 0.000 0.504 98 Q N 0.293 120.178 119.800 0.142 0.000 2.453 98 Q HA -0.189 4.152 4.340 0.001 0.000 0.294 98 Q C -0.077 175.972 176.000 0.081 0.000 1.295 98 Q CA 0.641 56.500 55.803 0.092 0.000 0.853 98 Q CB -2.272 26.511 28.738 0.074 0.000 1.193 98 Q HN 0.837 nan 8.270 nan 0.000 0.461 99 A N -0.542 122.355 122.820 0.128 0.000 2.486 99 A HA 0.845 5.166 4.320 0.001 0.000 0.300 99 A C -0.407 177.256 177.584 0.132 0.000 1.048 99 A CA -0.061 52.038 52.037 0.102 0.000 0.696 99 A CB 1.503 20.640 19.000 0.228 0.000 1.278 99 A HN 0.512 nan 8.150 nan 0.000 0.405 100 A N 0.755 123.639 122.820 0.105 0.000 2.407 100 A HA 0.634 4.955 4.320 0.001 0.000 0.248 100 A C 0.561 178.333 177.584 0.314 0.000 1.082 100 A CA 0.439 52.581 52.037 0.175 0.000 0.785 100 A CB 0.091 19.137 19.000 0.077 0.000 1.020 100 A HN 2.308 nan 8.150 nan 0.000 0.489 101 A N 2.283 125.296 122.820 0.322 0.000 2.317 101 A HA 0.603 4.923 4.320 0.001 0.000 0.327 101 A C -0.326 177.414 177.584 0.260 0.000 1.178 101 A CA -0.528 51.673 52.037 0.274 0.000 0.817 101 A CB 0.687 19.773 19.000 0.144 0.000 1.189 101 A HN 0.977 nan 8.150 nan 0.000 0.489 102 L N 3.785 125.041 121.223 0.056 0.000 2.261 102 L HA 0.357 4.698 4.340 0.001 0.000 0.289 102 L C -1.264 175.537 176.870 -0.114 0.000 1.059 102 L CA -0.572 54.075 54.840 -0.322 0.000 0.816 102 L CB 0.850 42.527 42.059 -0.636 0.000 1.191 102 L HN 0.707 nan 8.230 nan 0.000 0.431 103 L N 6.829 127.998 121.223 -0.091 0.000 2.270 103 L HA 0.355 4.696 4.340 0.001 0.000 0.286 103 L C -0.606 176.254 176.870 -0.017 0.000 1.059 103 L CA 0.071 54.930 54.840 0.031 0.000 0.839 103 L CB 1.007 43.095 42.059 0.049 0.000 1.221 103 L HN 0.508 nan 8.230 nan 0.000 0.431 104 L N 3.953 125.196 121.223 0.034 0.000 2.276 104 L HA 0.269 4.609 4.340 0.001 0.000 0.286 104 L C -0.299 176.624 176.870 0.089 0.000 1.061 104 L CA -0.413 54.433 54.840 0.010 0.000 0.807 104 L CB 1.383 43.466 42.059 0.040 0.000 1.177 104 L HN 0.601 nan 8.230 nan 0.000 0.429 105 D N 4.413 124.807 120.400 -0.010 0.000 2.563 105 D HA 0.107 4.748 4.640 0.001 0.000 0.222 105 D C -0.292 175.967 176.300 -0.067 0.000 1.145 105 D CA -0.292 53.674 54.000 -0.057 0.000 1.001 105 D CB -0.162 40.590 40.800 -0.081 0.000 1.049 105 D HN 0.246 nan 8.370 nan 0.000 0.515 106 Y N -0.073 120.225 120.300 -0.002 0.000 2.357 106 Y HA 0.406 4.957 4.550 0.001 0.000 0.340 106 Y C 0.642 176.543 175.900 0.003 0.000 1.260 106 Y CA -1.135 56.939 58.100 -0.043 0.000 1.425 106 Y CB 0.463 38.874 38.460 -0.082 0.000 1.326 106 Y HN -0.081 nan 8.280 nan 0.000 0.580 107 R N 2.080 122.685 120.500 0.175 0.000 2.537 107 R HA 0.325 4.666 4.340 0.001 0.000 0.280 107 R C -0.956 175.523 176.300 0.298 0.000 1.058 107 R CA -0.107 56.063 56.100 0.117 0.000 1.057 107 R CB 0.177 30.441 30.300 -0.060 0.000 0.973 107 R HN 0.696 nan 8.270 nan 0.000 0.438 108 L N 2.296 123.682 121.223 0.273 0.000 2.334 108 L HA 0.500 4.840 4.340 0.001 0.000 0.276 108 L C 0.316 177.360 176.870 0.291 0.000 1.014 108 L CA -0.892 54.109 54.840 0.269 0.000 0.815 108 L CB 1.885 44.027 42.059 0.139 0.000 1.268 108 L HN 0.684 nan 8.230 nan 0.000 0.428 109 A N 4.039 127.049 122.820 0.316 0.000 2.346 109 A HA 0.421 4.742 4.320 0.001 0.000 0.252 109 A C -1.660 176.023 177.584 0.165 0.000 1.089 109 A CA -1.021 51.166 52.037 0.250 0.000 0.797 109 A CB -0.115 19.094 19.000 0.348 0.000 1.047 109 A HN 0.646 nan 8.150 nan 0.000 0.494 110 P HA -0.035 nan 4.420 nan 0.000 0.241 110 P C 0.360 177.655 177.300 -0.008 0.000 1.191 110 P CA 0.784 63.927 63.100 0.071 0.000 0.771 110 P CB 0.291 32.021 31.700 0.050 0.000 0.929 111 E N -0.128 120.026 120.200 -0.077 0.000 2.085 111 E HA -0.138 4.213 4.350 0.001 0.000 0.194 111 E C 0.674 176.980 176.600 -0.490 0.000 0.994 111 E CA 1.234 57.447 56.400 -0.312 0.000 0.801 111 E CB -0.593 28.854 29.700 -0.421 0.000 0.743 111 E HN 0.530 nan 8.360 nan 0.000 0.453 112 H N 0.001 119.117 119.070 0.076 0.000 2.645 112 H HA 0.270 4.826 4.556 0.001 0.000 0.257 112 H C -2.305 173.086 175.328 0.105 0.000 1.269 112 H CA -2.267 53.824 56.048 0.071 0.000 1.409 112 H CB 0.391 30.197 29.762 0.075 0.000 1.434 112 H HN 0.101 nan 8.280 nan 0.000 0.505 113 P HA -0.048 nan 4.420 nan 0.000 0.274 113 P C 0.460 177.756 177.300 -0.007 0.000 1.260 113 P CA -0.524 62.630 63.100 0.089 0.000 0.793 113 P CB 0.791 32.500 31.700 0.016 0.000 1.048 114 F N 2.539 122.192 119.950 -0.494 0.000 2.623 114 F HA 0.003 4.531 4.527 0.001 0.000 0.381 114 F C -1.424 174.154 175.800 -0.370 0.000 1.081 114 F CA -0.799 56.742 58.000 -0.764 0.000 1.293 114 F CB -0.171 37.947 39.000 -1.471 0.000 1.006 114 F HN 0.236 nan 8.300 nan 0.000 0.578 115 P HA 0.229 nan 4.420 nan 0.000 0.262 115 P C 0.484 177.560 177.300 -0.373 0.000 1.651 115 P CA 0.546 62.948 63.100 -1.163 0.000 1.119 115 P CB 0.255 31.149 31.700 -1.343 0.000 1.552 116 A N 1.655 124.372 122.820 -0.171 0.000 1.903 116 A HA -0.174 4.146 4.320 0.001 0.000 0.219 116 A C 2.348 179.954 177.584 0.036 0.000 1.191 116 A CA 2.351 54.372 52.037 -0.026 0.000 0.638 116 A CB -1.423 17.625 19.000 0.080 0.000 0.823 116 A HN 0.294 nan 8.150 nan 0.000 0.451 117 A N -0.882 122.031 122.820 0.155 0.000 1.972 117 A HA 0.040 4.360 4.320 0.001 0.000 0.219 117 A C 2.204 179.738 177.584 -0.083 0.000 1.169 117 A CA 1.838 53.928 52.037 0.089 0.000 0.635 117 A CB -0.778 18.300 19.000 0.131 0.000 0.810 117 A HN 0.466 nan 8.150 nan 0.000 0.446 118 V N -0.026 119.865 119.914 -0.038 0.000 2.379 118 V HA -0.224 3.897 4.120 0.001 0.000 0.245 118 V C 2.290 178.311 176.094 -0.120 0.000 1.044 118 V CA 2.008 64.250 62.300 -0.096 0.000 1.036 118 V CB -0.969 30.814 31.823 -0.067 0.000 0.664 118 V HN 0.631 nan 8.190 nan 0.000 0.453 119 E N 0.427 120.562 120.200 -0.108 0.000 2.058 119 E HA -0.259 4.092 4.350 0.001 0.000 0.194 119 E C 1.967 178.531 176.600 -0.059 0.000 0.997 119 E CA 1.636 57.986 56.400 -0.084 0.000 0.801 119 E CB -0.272 29.380 29.700 -0.080 0.000 0.746 119 E HN 0.573 nan 8.360 nan 0.000 0.450 120 D N 0.114 120.485 120.400 -0.049 0.000 2.104 120 D HA -0.129 4.512 4.640 0.001 0.000 0.194 120 D C 2.034 178.307 176.300 -0.046 0.000 0.994 120 D CA 1.453 55.435 54.000 -0.030 0.000 0.830 120 D CB -0.737 40.080 40.800 0.028 0.000 0.959 120 D HN 0.289 nan 8.370 nan 0.000 0.452 121 G N 0.563 109.303 108.800 -0.100 0.000 2.418 121 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 121 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 121 G C 1.884 176.765 174.900 -0.033 0.000 1.158 121 G CA 0.874 45.909 45.100 -0.108 0.000 0.771 121 G HN 0.239 nan 8.290 nan 0.000 0.545 122 V N 1.641 121.527 119.914 -0.046 0.000 2.287 122 V HA -0.172 3.948 4.120 0.001 0.000 0.248 122 V C 3.351 179.495 176.094 0.083 0.000 1.053 122 V CA 2.170 64.478 62.300 0.015 0.000 1.027 122 V CB -0.949 30.852 31.823 -0.037 0.000 0.646 122 V HN 0.478 nan 8.190 nan 0.000 0.447 123 A N -0.215 122.631 122.820 0.043 0.000 1.933 123 A HA -0.098 4.222 4.320 0.001 0.000 0.218 123 A C 2.407 180.058 177.584 0.112 0.000 1.175 123 A CA 2.052 54.129 52.037 0.066 0.000 0.628 123 A CB -0.731 18.285 19.000 0.027 0.000 0.814 123 A HN 0.584 nan 8.150 nan 0.000 0.444 124 A N -1.419 121.448 122.820 0.078 0.000 1.902 124 A HA -0.104 4.216 4.320 0.001 0.000 0.217 124 A C 2.137 179.853 177.584 0.219 0.000 1.181 124 A CA 1.676 53.768 52.037 0.091 0.000 0.623 124 A CB -0.823 18.173 19.000 -0.007 0.000 0.818 124 A HN 0.685 nan 8.150 nan 0.000 0.443 125 Y N 0.417 120.755 120.300 0.063 0.000 2.097 125 Y HA -0.212 4.338 4.550 0.001 0.000 0.282 125 Y C 2.523 178.495 175.900 0.120 0.000 1.152 125 Y CA 2.045 60.192 58.100 0.078 0.000 1.136 125 Y CB -0.473 38.003 38.460 0.027 0.000 0.975 125 Y HN 0.244 nan 8.280 nan 0.000 0.498 126 R N -1.175 119.373 120.500 0.080 0.000 2.119 126 R HA -0.291 4.049 4.340 0.001 0.000 0.246 126 R C 2.164 178.499 176.300 0.059 0.000 1.146 126 R CA 2.107 58.213 56.100 0.010 0.000 0.962 126 R CB -1.067 29.276 30.300 0.073 0.000 0.863 126 R HN 0.613 nan 8.270 nan 0.000 0.442 127 W N 1.158 122.441 121.300 -0.028 0.000 2.338 127 W HA -0.191 4.470 4.660 0.002 0.000 0.304 127 W C 1.662 178.210 176.519 0.048 0.000 1.212 127 W CA 1.391 58.740 57.345 0.008 0.000 1.264 127 W CB -0.331 29.132 29.460 0.005 0.000 1.142 127 W HN 0.012 nan 8.180 nan 0.000 0.512 128 L N 0.069 121.431 121.223 0.232 0.000 2.012 128 L HA -0.282 4.059 4.340 0.001 0.000 0.210 128 L C 2.571 179.482 176.870 0.068 0.000 1.073 128 L CA 1.563 56.484 54.840 0.136 0.000 0.748 128 L CB -1.155 40.969 42.059 0.108 0.000 0.891 128 L HN 0.054 nan 8.230 nan 0.000 0.431 129 L N -0.513 120.646 121.223 -0.107 0.000 2.012 129 L HA -0.269 4.072 4.340 0.001 0.000 0.210 129 L C 2.244 179.054 176.870 -0.101 0.000 1.073 129 L CA 1.252 56.019 54.840 -0.121 0.000 0.748 129 L CB -0.777 41.140 42.059 -0.236 0.000 0.891 129 L HN 0.281 nan 8.230 nan 0.000 0.431 130 D N -0.511 119.809 120.400 -0.133 0.000 2.182 130 D HA -0.180 4.461 4.640 0.001 0.000 0.201 130 D C 2.302 178.464 176.300 -0.230 0.000 0.986 130 D CA 0.909 54.812 54.000 -0.162 0.000 0.847 130 D CB -0.171 40.537 40.800 -0.153 0.000 0.942 130 D HN 0.325 nan 8.370 nan 0.000 0.467 131 Q N -0.731 118.882 119.800 -0.311 0.000 2.436 131 Q HA 0.069 4.410 4.340 0.001 0.000 0.209 131 Q C 1.391 177.233 176.000 -0.263 0.000 0.965 131 Q CA 1.022 56.626 55.803 -0.332 0.000 0.910 131 Q CB 0.558 29.068 28.738 -0.379 0.000 0.980 131 Q HN 0.423 nan 8.270 nan 0.000 0.491 132 G N 0.133 108.822 108.800 -0.186 0.000 2.184 132 G HA2 -0.217 3.743 3.960 0.001 0.000 0.206 132 G HA3 -0.217 3.743 3.960 0.001 0.000 0.206 132 G C -0.216 174.556 174.900 -0.213 0.000 0.995 132 G CA -0.496 44.482 45.100 -0.204 0.000 0.651 132 G HN 0.232 nan 8.290 nan 0.000 0.511 133 F N 2.405 122.314 119.950 -0.069 0.000 2.578 133 F HA 0.395 4.923 4.527 0.001 0.000 0.381 133 F C 1.218 177.004 175.800 -0.023 0.000 1.069 133 F CA -0.139 57.859 58.000 -0.003 0.000 1.231 133 F CB 0.660 39.693 39.000 0.055 0.000 1.086 133 F HN -0.190 nan 8.300 nan 0.000 0.564 134 K N 6.133 126.597 120.400 0.106 0.000 2.326 134 K HA 0.100 4.420 4.320 0.001 0.000 0.275 134 K C -1.556 175.066 176.600 0.036 0.000 1.018 134 K CA -2.006 54.250 56.287 -0.052 0.000 0.962 134 K CB 0.263 32.557 32.500 -0.343 0.000 0.953 134 K HN 0.209 nan 8.250 nan 0.000 0.475 135 P HA -0.217 nan 4.420 nan 0.000 0.217 135 P C 0.921 178.340 177.300 0.198 0.000 1.148 135 P CA 1.395 64.587 63.100 0.153 0.000 0.828 135 P CB 0.244 32.026 31.700 0.136 0.000 0.783 136 Q N -0.714 119.134 119.800 0.080 0.000 2.472 136 Q HA -0.135 4.206 4.340 0.001 0.000 0.208 136 Q C 0.970 177.194 176.000 0.373 0.000 0.958 136 Q CA 1.224 57.118 55.803 0.152 0.000 0.932 136 Q CB -1.069 27.681 28.738 0.020 0.000 1.007 136 Q HN 0.509 nan 8.270 nan 0.000 0.508 137 H N -0.346 118.862 119.070 0.231 0.000 2.586 137 H HA 0.392 4.948 4.556 0.001 0.000 0.273 137 H C -0.030 175.463 175.328 0.275 0.000 0.997 137 H CA -0.520 55.545 56.048 0.028 0.000 1.177 137 H CB 0.797 30.531 29.762 -0.047 0.000 1.471 137 H HN 0.040 nan 8.280 nan 0.000 0.538 138 L N 0.452 122.082 121.223 0.679 0.000 2.331 138 L HA 0.414 4.755 4.340 0.001 0.000 0.275 138 L C 0.023 177.272 176.870 0.631 0.000 1.022 138 L CA -0.589 54.616 54.840 0.608 0.000 0.812 138 L CB 2.045 44.381 42.059 0.461 0.000 1.257 138 L HN -0.014 nan 8.230 nan 0.000 0.435 139 S N 2.046 118.039 115.700 0.489 0.000 2.595 139 S HA 0.760 5.230 4.470 0.001 0.000 0.281 139 S C -1.085 173.594 174.600 0.131 0.000 1.117 139 S CA -0.571 57.733 58.200 0.173 0.000 0.873 139 S CB 1.447 64.601 63.200 -0.075 0.000 1.108 139 S HN 0.422 nan 8.310 nan 0.000 0.477 140 I N 2.270 122.851 120.570 0.018 0.000 2.498 140 I HA 0.539 4.710 4.170 0.001 0.000 0.290 140 I C -0.396 175.670 176.117 -0.085 0.000 1.032 140 I CA -0.511 60.764 61.300 -0.040 0.000 1.073 140 I CB 2.016 39.935 38.000 -0.136 0.000 1.251 140 I HN 0.536 nan 8.210 nan 0.000 0.426 141 S N 3.402 119.029 115.700 -0.120 0.000 2.588 141 S HA 0.979 5.449 4.470 0.001 0.000 0.275 141 S C -0.768 173.480 174.600 -0.587 0.000 1.130 141 S CA -0.347 57.742 58.200 -0.185 0.000 0.855 141 S CB 2.302 65.518 63.200 0.028 0.000 1.116 141 S HN 1.001 nan 8.310 nan 0.000 0.472 142 G N 1.604 110.071 108.800 -0.556 0.000 2.489 142 G HA2 0.461 4.422 3.960 0.001 0.000 0.291 142 G HA3 0.461 4.422 3.960 0.001 0.000 0.291 142 G C -2.450 172.236 174.900 -0.355 0.000 1.487 142 G CA -0.584 44.045 45.100 -0.785 0.000 0.795 142 G HN 0.790 nan 8.290 nan 0.000 0.513 143 D N -0.481 119.777 120.400 -0.236 0.000 2.481 143 D HA 0.689 5.330 4.640 0.001 0.000 0.244 143 D C 0.602 176.854 176.300 -0.080 0.000 1.057 143 D CA 0.250 54.176 54.000 -0.123 0.000 0.848 143 D CB 2.001 42.786 40.800 -0.024 0.000 1.388 143 D HN 1.005 nan 8.370 nan 0.000 0.475 144 S N 1.268 116.951 115.700 -0.028 0.000 4.064 144 S HA -0.378 4.093 4.470 0.001 0.000 0.625 144 S C 1.773 176.452 174.600 0.131 0.000 2.010 144 S CA 2.226 60.510 58.200 0.139 0.000 4.186 144 S CB -1.668 61.642 63.200 0.183 0.000 0.211 144 S HN 1.312 nan 8.310 nan 0.000 0.605 145 A N 0.926 123.803 122.820 0.094 0.000 1.927 145 A HA -0.013 4.307 4.320 0.001 0.000 0.220 145 A C 2.570 179.895 177.584 -0.432 0.000 1.185 145 A CA 2.978 54.869 52.037 -0.243 0.000 0.639 145 A CB -1.723 16.872 19.000 -0.676 0.000 0.820 145 A HN 1.794 nan 8.150 nan 0.000 0.451 146 G N -1.183 107.420 108.800 -0.328 0.000 2.422 146 G HA2 0.095 4.056 3.960 0.001 0.000 0.218 146 G HA3 0.095 4.056 3.960 0.001 0.000 0.218 146 G C 1.425 176.142 174.900 -0.305 0.000 1.140 146 G CA 1.203 46.077 45.100 -0.376 0.000 0.775 146 G HN 0.738 nan 8.290 nan 0.000 0.545 147 G N 0.695 109.378 108.800 -0.196 0.000 2.403 147 G HA2 0.124 4.085 3.960 0.001 0.000 0.216 147 G HA3 0.124 4.085 3.960 0.001 0.000 0.216 147 G C 1.729 176.578 174.900 -0.085 0.000 1.154 147 G CA 1.201 46.215 45.100 -0.144 0.000 0.784 147 G HN 0.507 nan 8.290 nan 0.000 0.538 148 G N 0.724 109.509 108.800 -0.026 0.000 2.422 148 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 148 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 148 G C 1.699 176.589 174.900 -0.016 0.000 1.146 148 G CA 0.582 45.685 45.100 0.006 0.000 0.769 148 G HN 0.372 nan 8.290 nan 0.000 0.547 149 L N 0.634 121.823 121.223 -0.057 0.000 2.083 149 L HA -0.093 4.248 4.340 0.001 0.000 0.209 149 L C 2.966 179.736 176.870 -0.165 0.000 1.083 149 L CA 0.886 55.669 54.840 -0.095 0.000 0.752 149 L CB -0.266 41.642 42.059 -0.251 0.000 0.899 149 L HN 0.134 nan 8.230 nan 0.000 0.433 150 V N 0.072 119.867 119.914 -0.198 0.000 2.278 150 V HA -0.370 3.750 4.120 0.001 0.000 0.251 150 V C 2.500 178.505 176.094 -0.149 0.000 1.062 150 V CA 1.686 63.869 62.300 -0.196 0.000 1.038 150 V CB -0.488 31.218 31.823 -0.194 0.000 0.646 150 V HN 0.375 nan 8.190 nan 0.000 0.447 151 L N -0.531 120.633 121.223 -0.099 0.000 2.095 151 L HA -0.008 4.332 4.340 0.001 0.000 0.204 151 L C 2.732 179.573 176.870 -0.049 0.000 1.080 151 L CA 2.170 56.972 54.840 -0.063 0.000 0.759 151 L CB -1.805 40.238 42.059 -0.026 0.000 0.914 151 L HN 0.386 nan 8.230 nan 0.000 0.439 152 A N -0.175 122.629 122.820 -0.027 0.000 1.892 152 A HA -0.190 4.131 4.320 0.001 0.000 0.218 152 A C 2.439 179.919 177.584 -0.172 0.000 1.188 152 A CA 2.096 54.123 52.037 -0.017 0.000 0.631 152 A CB -0.848 18.185 19.000 0.056 0.000 0.822 152 A HN 0.222 nan 8.150 nan 0.000 0.447 153 V N -0.090 119.715 119.914 -0.180 0.000 2.343 153 V HA -0.257 3.863 4.120 0.001 0.000 0.247 153 V C 2.575 178.526 176.094 -0.238 0.000 1.051 153 V CA 1.969 64.134 62.300 -0.226 0.000 1.036 153 V CB -0.748 30.947 31.823 -0.214 0.000 0.654 153 V HN 0.564 nan 8.190 nan 0.000 0.451 154 L N -0.699 120.397 121.223 -0.212 0.000 2.017 154 L HA -0.155 4.186 4.340 0.001 0.000 0.208 154 L C 2.479 179.273 176.870 -0.127 0.000 1.073 154 L CA 1.234 55.958 54.840 -0.193 0.000 0.745 154 L CB -0.682 41.287 42.059 -0.150 0.000 0.894 154 L HN 0.172 nan 8.230 nan 0.000 0.432 155 V N -0.944 118.913 119.914 -0.095 0.000 2.233 155 V HA -0.342 3.779 4.120 0.001 0.000 0.247 155 V C 2.705 178.743 176.094 -0.093 0.000 1.050 155 V CA 2.155 64.444 62.300 -0.019 0.000 1.010 155 V CB -0.573 31.317 31.823 0.113 0.000 0.637 155 V HN 0.498 nan 8.190 nan 0.000 0.444 156 S N -0.259 115.184 115.700 -0.428 0.000 2.353 156 S HA -0.249 4.222 4.470 0.001 0.000 0.222 156 S C 2.148 176.637 174.600 -0.186 0.000 1.035 156 S CA 1.928 59.770 58.200 -0.596 0.000 1.025 156 S CB -0.484 62.154 63.200 -0.937 0.000 0.902 156 S HN 0.632 nan 8.310 nan 0.000 0.440 157 A N 1.983 124.717 122.820 -0.144 0.000 1.892 157 A HA -0.165 4.156 4.320 0.001 0.000 0.218 157 A C 2.273 179.867 177.584 0.016 0.000 1.188 157 A CA 1.853 53.874 52.037 -0.027 0.000 0.631 157 A CB -0.913 18.072 19.000 -0.026 0.000 0.822 157 A HN 0.631 nan 8.150 nan 0.000 0.447 158 R N -0.427 120.071 120.500 -0.002 0.000 2.083 158 R HA -0.192 4.149 4.340 0.001 0.000 0.237 158 R C 1.453 177.781 176.300 0.048 0.000 1.137 158 R CA 1.990 58.108 56.100 0.029 0.000 0.951 158 R CB -0.480 29.834 30.300 0.023 0.000 0.851 158 R HN 0.490 nan 8.270 nan 0.000 0.434 159 D N 0.400 120.836 120.400 0.061 0.000 2.221 159 D HA -0.161 4.480 4.640 0.001 0.000 0.204 159 D C 1.318 177.661 176.300 0.072 0.000 0.982 159 D CA 1.197 55.251 54.000 0.090 0.000 0.857 159 D CB -0.084 40.818 40.800 0.170 0.000 0.934 159 D HN 0.445 nan 8.370 nan 0.000 0.475 160 Q N -0.784 119.049 119.800 0.056 0.000 2.320 160 Q HA 0.276 4.617 4.340 0.001 0.000 0.201 160 Q C 0.908 176.938 176.000 0.049 0.000 0.910 160 Q CA 0.293 56.126 55.803 0.050 0.000 0.946 160 Q CB 0.881 29.644 28.738 0.041 0.000 1.062 160 Q HN 0.267 nan 8.270 nan 0.000 0.503 161 G N 0.856 109.687 108.800 0.052 0.000 2.148 161 G HA2 -0.234 3.727 3.960 0.001 0.000 0.254 161 G HA3 -0.234 3.727 3.960 0.001 0.000 0.254 161 G C -0.136 174.801 174.900 0.061 0.000 0.981 161 G CA -0.301 44.829 45.100 0.050 0.000 0.670 161 G HN 0.174 nan 8.290 nan 0.000 0.528 162 L N 1.829 123.103 121.223 0.085 0.000 2.417 162 L HA 0.474 4.814 4.340 0.001 0.000 0.268 162 L C -0.991 175.970 176.870 0.151 0.000 1.158 162 L CA -2.242 52.676 54.840 0.130 0.000 0.819 162 L CB 0.257 42.445 42.059 0.215 0.000 1.112 162 L HN 0.074 nan 8.230 nan 0.000 0.458 163 P HA 0.183 nan 4.420 nan 0.000 0.277 163 P C -0.613 176.828 177.300 0.236 0.000 1.240 163 P CA -0.669 62.521 63.100 0.149 0.000 0.798 163 P CB 0.774 32.538 31.700 0.106 0.000 0.979 164 M N 2.896 122.582 119.600 0.144 0.000 2.242 164 M HA 0.269 4.749 4.480 0.001 0.000 0.344 164 M C -1.723 174.678 176.300 0.168 0.000 1.140 164 M CA -2.016 53.346 55.300 0.105 0.000 1.160 164 M CB -0.231 32.395 32.600 0.043 0.000 1.491 164 M HN 0.306 nan 8.290 nan 0.000 0.459 165 P HA 0.241 nan 4.420 nan 0.000 0.289 165 P C -0.082 177.298 177.300 0.133 0.000 1.299 165 P CA -0.215 63.016 63.100 0.218 0.000 0.766 165 P CB 0.410 32.221 31.700 0.185 0.000 1.226 166 A N -0.152 122.765 122.820 0.161 0.000 2.014 166 A HA 0.107 4.428 4.320 0.001 0.000 0.218 166 A C 1.048 178.603 177.584 -0.049 0.000 1.163 166 A CA 1.620 53.702 52.037 0.074 0.000 0.652 166 A CB -0.812 18.274 19.000 0.144 0.000 0.808 166 A HN 0.769 nan 8.150 nan 0.000 0.449 167 S N -3.526 112.138 115.700 -0.060 0.000 2.636 167 S HA 0.703 5.174 4.470 0.001 0.000 0.266 167 S C -0.909 173.686 174.600 -0.009 0.000 1.147 167 S CA -0.141 58.040 58.200 -0.032 0.000 0.815 167 S CB 0.936 64.071 63.200 -0.108 0.000 1.119 167 S HN 1.638 nan 8.310 nan 0.000 0.470 168 A N 0.394 123.238 122.820 0.040 0.000 2.488 168 A HA 0.785 5.106 4.320 0.001 0.000 0.298 168 A C -1.574 175.971 177.584 -0.065 0.000 1.044 168 A CA -0.601 51.415 52.037 -0.034 0.000 0.693 168 A CB 0.886 19.848 19.000 -0.063 0.000 1.272 168 A HN 0.887 nan 8.150 nan 0.000 0.402 169 I N 3.494 123.993 120.570 -0.118 0.000 2.595 169 I HA 0.317 4.487 4.170 0.001 0.000 0.275 169 I C -2.465 173.530 176.117 -0.204 0.000 1.092 169 I CA -1.718 59.460 61.300 -0.203 0.000 1.145 169 I CB 1.665 39.536 38.000 -0.214 0.000 1.276 169 I HN 0.293 nan 8.210 nan 0.000 0.497 170 P HA 0.274 nan 4.420 nan 0.000 0.276 170 P C -0.322 176.882 177.300 -0.161 0.000 1.243 170 P CA 0.100 63.105 63.100 -0.159 0.000 0.768 170 P CB 0.856 32.497 31.700 -0.099 0.000 0.856 171 I N 1.968 122.422 120.570 -0.194 0.000 2.339 171 I HA 0.095 4.266 4.170 0.001 0.000 0.290 171 I C 0.501 176.546 176.117 -0.120 0.000 0.994 171 I CA -0.596 60.559 61.300 -0.241 0.000 1.191 171 I CB 0.710 38.405 38.000 -0.509 0.000 1.343 171 I HN 0.304 nan 8.210 nan 0.000 0.458 172 S N 5.074 120.787 115.700 0.023 0.000 3.477 172 S HA -0.108 4.362 4.470 0.001 0.000 0.371 172 S C -2.137 172.554 174.600 0.153 0.000 0.965 172 S CA -0.244 58.033 58.200 0.129 0.000 1.239 172 S CB -1.652 61.610 63.200 0.105 0.000 0.918 172 S HN 0.533 nan 8.310 nan 0.000 0.498 173 P HA 0.096 nan 4.420 nan 0.000 0.268 173 P C -0.242 177.218 177.300 0.267 0.000 1.204 173 P CA -0.060 63.118 63.100 0.129 0.000 0.768 173 P CB 0.433 32.171 31.700 0.064 0.000 0.842 174 W N 4.832 126.175 121.300 0.070 0.000 2.316 174 W HA 0.508 5.169 4.660 0.002 0.000 0.339 174 W C -0.349 176.243 176.519 0.121 0.000 1.002 174 W CA -1.088 56.325 57.345 0.113 0.000 1.465 174 W CB -0.079 29.455 29.460 0.123 0.000 1.300 174 W HN 0.482 nan 8.180 nan 0.000 0.378 175 A N 4.058 127.002 122.820 0.207 0.000 2.564 175 A HA 0.228 4.549 4.320 0.001 0.000 0.279 175 A C -0.518 177.081 177.584 0.025 0.000 1.232 175 A CA -0.005 52.062 52.037 0.050 0.000 0.950 175 A CB -0.004 19.025 19.000 0.049 0.000 1.138 175 A HN 0.334 nan 8.150 nan 0.000 0.526 176 D N -0.371 120.055 120.400 0.044 0.000 2.319 176 D HA 0.199 4.840 4.640 0.001 0.000 0.237 176 D C 0.677 177.081 176.300 0.174 0.000 1.353 176 D CA -0.339 53.768 54.000 0.179 0.000 0.992 176 D CB 0.504 41.442 40.800 0.230 0.000 1.368 176 D HN -0.026 nan 8.370 nan 0.000 0.564 177 M N 1.391 120.980 119.600 -0.018 0.000 2.549 177 M HA -0.052 4.428 4.480 0.001 0.000 0.260 177 M C 1.874 178.262 176.300 0.147 0.000 1.076 177 M CA 0.927 56.200 55.300 -0.045 0.000 1.090 177 M CB -1.098 31.379 32.600 -0.204 0.000 1.418 177 M HN 0.535 nan 8.290 nan 0.000 0.486 178 T N -2.633 112.015 114.554 0.156 0.000 2.995 178 T HA -0.099 4.252 4.350 0.001 0.000 0.269 178 T C 1.128 175.853 174.700 0.041 0.000 1.091 178 T CA 0.626 62.783 62.100 0.095 0.000 1.128 178 T CB -0.907 68.028 68.868 0.112 0.000 0.891 178 T HN 0.500 nan 8.240 nan 0.000 0.492 179 C N 2.407 121.747 119.300 0.067 0.000 4.028 179 C HA -0.124 4.337 4.460 0.001 0.000 0.300 179 C C 1.604 176.260 174.990 -0.557 0.000 1.399 179 C CA 0.729 59.473 59.018 -0.457 0.000 2.051 179 C CB -3.334 24.073 27.740 -0.555 0.000 1.318 179 C HN 0.907 nan 8.230 nan 0.000 0.696 180 T N -4.331 110.161 114.554 -0.104 0.000 3.003 180 T HA 0.125 4.475 4.350 0.001 0.000 0.261 180 T C 0.209 175.019 174.700 0.183 0.000 1.003 180 T CA 0.061 62.171 62.100 0.016 0.000 0.917 180 T CB -0.003 68.906 68.868 0.069 0.000 1.084 180 T HN 0.714 nan 8.240 nan 0.000 0.522 181 N N 2.179 121.113 118.700 0.390 0.000 2.441 181 N HA 0.055 4.796 4.740 0.001 0.000 0.251 181 N C 0.247 175.958 175.510 0.335 0.000 1.242 181 N CA -0.346 52.919 53.050 0.359 0.000 0.898 181 N CB 0.574 39.266 38.487 0.342 0.000 1.100 181 N HN 0.059 nan 8.380 nan 0.000 0.443 182 D N 0.245 120.750 120.400 0.175 0.000 2.158 182 D HA -0.183 4.458 4.640 0.001 0.000 0.197 182 D C 1.881 178.247 176.300 0.110 0.000 0.995 182 D CA 1.395 55.469 54.000 0.124 0.000 0.846 182 D CB -0.351 40.491 40.800 0.071 0.000 0.941 182 D HN 0.566 nan 8.370 nan 0.000 0.456 183 S N -0.553 115.176 115.700 0.048 0.000 2.469 183 S HA -0.144 4.327 4.470 0.001 0.000 0.238 183 S C 1.911 176.447 174.600 -0.107 0.000 0.998 183 S CA 0.381 58.542 58.200 -0.064 0.000 0.957 183 S CB -0.823 62.292 63.200 -0.143 0.000 0.764 183 S HN 0.206 nan 8.310 nan 0.000 0.514 184 F N 1.848 121.803 119.950 0.009 0.000 2.293 184 F HA 0.125 4.653 4.527 0.001 0.000 0.300 184 F C 2.662 178.459 175.800 -0.005 0.000 1.086 184 F CA 0.817 58.814 58.000 -0.005 0.000 1.375 184 F CB -0.034 38.967 39.000 0.003 0.000 1.045 184 F HN 0.146 nan 8.300 nan 0.000 0.516 185 K N -0.672 119.831 120.400 0.171 0.000 2.121 185 K HA 0.047 4.368 4.320 0.001 0.000 0.203 185 K C 2.094 178.722 176.600 0.047 0.000 1.041 185 K CA 1.195 57.537 56.287 0.092 0.000 0.969 185 K CB -0.891 31.656 32.500 0.080 0.000 0.799 185 K HN 0.045 nan 8.250 nan 0.000 0.456 186 T N 1.763 116.338 114.554 0.035 0.000 2.720 186 T HA -0.095 4.256 4.350 0.001 0.000 0.268 186 T C 1.540 176.235 174.700 -0.009 0.000 1.037 186 T CA 1.304 63.410 62.100 0.010 0.000 1.144 186 T CB 0.077 68.950 68.868 0.008 0.000 0.864 186 T HN 0.050 nan 8.240 nan 0.000 0.444 187 R N 0.276 120.760 120.500 -0.027 0.000 2.432 187 R HA 0.457 4.798 4.340 0.001 0.000 0.260 187 R C 2.050 178.328 176.300 -0.037 0.000 0.935 187 R CA 0.275 56.349 56.100 -0.044 0.000 1.080 187 R CB -0.478 29.777 30.300 -0.075 0.000 1.155 187 R HN 0.352 nan 8.270 nan 0.000 0.531 188 A N 1.056 123.867 122.820 -0.015 0.000 1.930 188 A HA -0.151 4.170 4.320 0.001 0.000 0.217 188 A C 2.078 179.658 177.584 -0.008 0.000 1.175 188 A CA 1.277 53.312 52.037 -0.004 0.000 0.627 188 A CB -0.163 18.852 19.000 0.025 0.000 0.815 188 A HN 0.297 nan 8.150 nan 0.000 0.443 189 E N -0.328 119.868 120.200 -0.007 0.000 2.072 189 E HA -0.082 4.269 4.350 0.001 0.000 0.191 189 E C 2.093 178.683 176.600 -0.016 0.000 0.985 189 E CA 0.940 57.334 56.400 -0.009 0.000 0.801 189 E CB -0.206 29.489 29.700 -0.008 0.000 0.750 189 E HN 0.564 nan 8.360 nan 0.000 0.452 190 A N 0.638 123.445 122.820 -0.021 0.000 2.066 190 A HA -0.107 4.214 4.320 0.001 0.000 0.218 190 A C 0.958 178.528 177.584 -0.024 0.000 1.157 190 A CA 0.676 52.698 52.037 -0.025 0.000 0.670 190 A CB 0.008 18.991 19.000 -0.030 0.000 0.804 190 A HN 0.155 nan 8.150 nan 0.000 0.453 191 D N 0.245 120.630 120.400 -0.024 0.000 2.393 191 D HA 0.224 4.864 4.640 0.001 0.000 0.232 191 D C -1.787 174.505 176.300 -0.014 0.000 1.192 191 D CA -1.841 52.148 54.000 -0.019 0.000 0.882 191 D CB 1.205 41.982 40.800 -0.038 0.000 1.038 191 D HN 0.168 nan 8.370 nan 0.000 0.499 192 P HA 0.054 nan 4.420 nan 0.000 0.253 192 P C 0.331 177.632 177.300 0.002 0.000 1.260 192 P CA 0.071 63.164 63.100 -0.011 0.000 0.800 192 P CB 0.310 31.994 31.700 -0.025 0.000 1.162 197 G N 0.218 109.009 108.800 -0.015 0.000 3.020 197 G HA2 0.308 4.269 3.960 0.001 0.000 0.217 197 G HA3 0.308 4.269 3.960 0.001 0.000 0.217 197 G C 1.177 176.069 174.900 -0.013 0.000 1.144 197 G CA 0.690 45.779 45.100 -0.018 0.000 0.760 197 G HN 0.345 nan 8.290 nan 0.000 0.548 198 G N 0.951 109.740 108.800 -0.018 0.000 2.448 198 G HA2 -0.085 3.876 3.960 0.001 0.000 0.218 198 G HA3 -0.085 3.876 3.960 0.001 0.000 0.218 198 G C 1.571 176.451 174.900 -0.033 0.000 1.135 198 G CA 0.499 45.590 45.100 -0.014 0.000 0.784 198 G HN 0.402 nan 8.290 nan 0.000 0.543 199 I N 0.505 121.023 120.570 -0.088 0.000 2.315 199 I HA -0.124 4.047 4.170 0.001 0.000 0.248 199 I C 2.224 178.330 176.117 -0.018 0.000 1.117 199 I CA 0.755 61.943 61.300 -0.187 0.000 1.404 199 I CB 0.006 37.798 38.000 -0.348 0.000 1.071 199 I HN 0.052 nan 8.210 nan 0.000 0.419 200 N N 1.071 119.777 118.700 0.009 0.000 2.166 200 N HA -0.235 4.505 4.740 0.001 0.000 0.186 200 N C 1.790 177.366 175.510 0.111 0.000 1.019 200 N CA 1.057 54.152 53.050 0.074 0.000 0.856 200 N CB -0.244 38.252 38.487 0.014 0.000 0.993 200 N HN 0.259 nan 8.380 nan 0.000 0.426 201 K N 1.373 121.823 120.400 0.082 0.000 2.097 201 K HA 0.071 4.392 4.320 0.001 0.000 0.205 201 K C 1.997 178.687 176.600 0.150 0.000 1.050 201 K CA 0.982 57.324 56.287 0.091 0.000 0.938 201 K CB -0.215 32.322 32.500 0.062 0.000 0.718 201 K HN 0.101 nan 8.250 nan 0.000 0.442 202 M N -0.283 119.433 119.600 0.193 0.000 2.117 202 M HA -0.112 4.369 4.480 0.001 0.000 0.262 202 M C 2.217 178.772 176.300 0.424 0.000 1.065 202 M CA 1.786 57.270 55.300 0.307 0.000 1.114 202 M CB -0.387 32.412 32.600 0.333 0.000 1.361 202 M HN 0.268 nan 8.290 nan 0.000 0.408 203 A N 0.429 123.547 122.820 0.496 0.000 1.902 203 A HA -0.062 4.258 4.320 0.001 0.000 0.217 203 A C 2.383 180.094 177.584 0.212 0.000 1.181 203 A CA 1.946 54.225 52.037 0.404 0.000 0.623 203 A CB -0.982 18.258 19.000 0.400 0.000 0.818 203 A HN 0.494 nan 8.150 nan 0.000 0.443 204 A N -0.206 122.714 122.820 0.167 0.000 1.877 204 A HA -0.176 4.145 4.320 0.001 0.000 0.216 204 A C 2.250 179.895 177.584 0.102 0.000 1.186 204 A CA 1.612 53.707 52.037 0.096 0.000 0.620 204 A CB -0.482 18.563 19.000 0.075 0.000 0.822 204 A HN 0.551 nan 8.150 nan 0.000 0.443 205 R N -2.256 118.333 120.500 0.147 0.000 2.081 205 R HA -0.156 4.185 4.340 0.001 0.000 0.235 205 R C 2.203 178.626 176.300 0.205 0.000 1.131 205 R CA 1.746 57.940 56.100 0.156 0.000 0.960 205 R CB -0.526 29.876 30.300 0.170 0.000 0.856 205 R HN 0.664 nan 8.270 nan 0.000 0.436 206 Y N 1.403 121.753 120.300 0.083 0.000 2.133 206 Y HA -0.131 4.419 4.550 0.001 0.000 0.287 206 Y C 1.908 177.804 175.900 -0.007 0.000 1.134 206 Y CA 1.333 59.449 58.100 0.026 0.000 1.133 206 Y CB -0.396 38.013 38.460 -0.084 0.000 0.987 206 Y HN -0.065 nan 8.280 nan 0.000 0.502 207 L N 0.082 121.247 121.223 -0.096 0.000 2.056 207 L HA -0.206 4.135 4.340 0.001 0.000 0.207 207 L C 1.074 177.879 176.870 -0.109 0.000 1.078 207 L CA 1.458 56.153 54.840 -0.241 0.000 0.749 207 L CB -0.781 41.164 42.059 -0.191 0.000 0.901 207 L HN 0.332 nan 8.230 nan 0.000 0.433 208 N N 0.096 118.773 118.700 -0.037 0.000 2.714 208 N HA -0.229 4.512 4.740 0.001 0.000 0.252 208 N C 0.614 176.111 175.510 -0.022 0.000 1.014 208 N CA 0.969 54.011 53.050 -0.013 0.000 0.735 208 N CB -0.976 37.509 38.487 -0.003 0.000 0.924 208 N HN 0.607 nan 8.380 nan 0.000 0.540 209 G N -2.455 106.326 108.800 -0.031 0.000 2.234 209 G HA2 -0.061 3.900 3.960 0.001 0.000 0.235 209 G HA3 -0.061 3.900 3.960 0.001 0.000 0.235 209 G C 0.434 175.309 174.900 -0.041 0.000 0.997 209 G CA 0.612 45.694 45.100 -0.031 0.000 0.623 209 G HN 1.397 nan 8.290 nan 0.000 0.514 210 A N 0.340 123.129 122.820 -0.052 0.000 2.406 210 A HA 0.480 4.801 4.320 0.001 0.000 0.243 210 A C 0.518 178.035 177.584 -0.112 0.000 1.082 210 A CA 0.646 52.653 52.037 -0.050 0.000 0.786 210 A CB 0.176 19.170 19.000 -0.011 0.000 1.029 210 A HN 0.515 nan 8.150 nan 0.000 0.495 211 D N 1.439 121.789 120.400 -0.084 0.000 2.502 211 D HA 0.175 4.815 4.640 0.001 0.000 0.249 211 D C 1.273 177.450 176.300 -0.206 0.000 1.188 211 D CA 0.956 54.881 54.000 -0.124 0.000 0.890 211 D CB 0.668 41.411 40.800 -0.095 0.000 1.140 211 D HN 0.539 nan 8.370 nan 0.000 0.505 212 A N 4.758 127.452 122.820 -0.210 0.000 2.178 212 A HA -0.147 4.174 4.320 0.001 0.000 0.218 212 A C 1.635 179.056 177.584 -0.272 0.000 1.157 212 A CA 1.012 52.910 52.037 -0.231 0.000 0.689 212 A CB -0.051 18.860 19.000 -0.147 0.000 0.787 212 A HN 0.593 nan 8.150 nan 0.000 0.465 213 K N -0.374 119.810 120.400 -0.360 0.000 2.397 213 K HA 0.060 4.380 4.320 0.001 0.000 0.202 213 K C 0.096 176.515 176.600 -0.302 0.000 1.022 213 K CA -0.358 55.572 56.287 -0.595 0.000 1.141 213 K CB 0.130 32.092 32.500 -0.896 0.000 0.857 213 K HN 0.532 nan 8.250 nan 0.000 0.514 214 H N 2.567 121.457 119.070 -0.301 0.000 2.964 214 H HA 0.020 4.577 4.556 0.001 0.000 0.328 214 H C -1.811 173.437 175.328 -0.135 0.000 1.030 214 H CA -1.578 54.333 56.048 -0.228 0.000 1.445 214 H CB 1.260 30.863 29.762 -0.265 0.000 1.449 214 H HN -0.063 nan 8.280 nan 0.000 0.581 215 P HA -0.184 nan 4.420 nan 0.000 0.216 215 P C 0.932 178.473 177.300 0.401 0.000 1.150 215 P CA 1.645 64.838 63.100 0.156 0.000 0.843 215 P CB -0.121 31.565 31.700 -0.023 0.000 0.787 216 Y N -1.436 119.135 120.300 0.452 0.000 2.544 216 Y HA 0.190 4.741 4.550 0.001 0.000 0.286 216 Y C 2.452 178.450 175.900 0.164 0.000 1.141 216 Y CA -0.040 58.241 58.100 0.302 0.000 1.299 216 Y CB -0.220 38.455 38.460 0.359 0.000 1.030 216 Y HN -0.043 nan 8.280 nan 0.000 0.543 217 A N -0.502 122.306 122.820 -0.021 0.000 1.943 217 A HA 0.057 4.378 4.320 0.001 0.000 0.213 217 A C 1.093 178.588 177.584 -0.148 0.000 1.181 217 A CA 0.576 52.373 52.037 -0.402 0.000 0.653 217 A CB -0.090 18.285 19.000 -1.042 0.000 0.833 217 A HN 0.112 nan 8.150 nan 0.000 0.451 218 S N 0.492 116.190 115.700 -0.002 0.000 2.259 218 S HA 0.393 4.864 4.470 0.001 0.000 0.181 218 S C -2.513 172.209 174.600 0.204 0.000 1.589 218 S CA -0.830 57.437 58.200 0.111 0.000 1.234 218 S CB 1.337 64.700 63.200 0.271 0.000 1.119 218 S HN 0.189 nan 8.310 nan 0.000 0.458 219 P HA 0.020 nan 4.420 nan 0.000 0.234 219 P C 0.906 178.221 177.300 0.026 0.000 1.167 219 P CA 0.596 63.759 63.100 0.105 0.000 0.763 219 P CB 0.073 31.817 31.700 0.074 0.000 0.835 220 N N -0.877 117.782 118.700 -0.068 0.000 2.443 220 N HA -0.067 4.673 4.740 0.001 0.000 0.184 220 N C 0.679 175.944 175.510 -0.409 0.000 1.037 220 N CA 0.905 53.799 53.050 -0.259 0.000 0.896 220 N CB -0.661 37.604 38.487 -0.369 0.000 0.959 220 N HN 0.267 nan 8.380 nan 0.000 0.442 221 F N -0.276 119.683 119.950 0.016 0.000 2.664 221 F HA 0.425 4.953 4.527 0.001 0.000 0.303 221 F C 1.036 176.836 175.800 -0.000 0.000 1.092 221 F CA -0.539 57.462 58.000 0.001 0.000 1.305 221 F CB 0.033 39.022 39.000 -0.018 0.000 1.054 221 F HN -0.143 nan 8.300 nan 0.000 0.565 222 A N 0.552 123.454 122.820 0.138 0.000 2.279 222 A HA 0.241 4.562 4.320 0.001 0.000 0.303 222 A C 0.108 177.736 177.584 0.073 0.000 1.108 222 A CA -0.660 51.445 52.037 0.114 0.000 0.830 222 A CB 0.220 19.309 19.000 0.148 0.000 1.106 222 A HN 0.340 nan 8.150 nan 0.000 0.493 223 N N 1.675 120.415 118.700 0.066 0.000 2.416 223 N HA 0.136 4.876 4.740 0.001 0.000 0.265 223 N C -0.070 175.472 175.510 0.054 0.000 1.195 223 N CA -0.218 52.863 53.050 0.051 0.000 0.943 223 N CB 0.212 38.725 38.487 0.045 0.000 1.115 223 N HN 0.599 nan 8.380 nan 0.000 0.481 224 L N 2.458 123.704 121.223 0.037 0.000 2.667 224 L HA 0.169 4.509 4.340 0.001 0.000 0.232 224 L C 0.627 177.512 176.870 0.025 0.000 1.138 224 L CA -0.119 54.739 54.840 0.030 0.000 0.921 224 L CB -0.165 41.905 42.059 0.018 0.000 1.180 224 L HN 0.478 nan 8.230 nan 0.000 0.487 225 K N 0.809 121.225 120.400 0.028 0.000 2.472 225 K HA 0.181 4.502 4.320 0.001 0.000 0.280 225 K C 1.138 177.754 176.600 0.025 0.000 1.028 225 K CA 1.149 57.451 56.287 0.025 0.000 1.045 225 K CB 0.307 32.822 32.500 0.025 0.000 0.902 225 K HN 0.260 nan 8.250 nan 0.000 0.478 226 G N 2.406 111.220 108.800 0.023 0.000 2.194 226 G HA2 -0.233 3.728 3.960 0.001 0.000 0.236 226 G HA3 -0.233 3.728 3.960 0.001 0.000 0.236 226 G C 0.123 175.035 174.900 0.019 0.000 0.987 226 G CA -0.395 44.719 45.100 0.023 0.000 0.635 226 G HN 0.437 nan 8.290 nan 0.000 0.520 227 L N 2.116 123.348 121.223 0.014 0.000 2.473 227 L HA 0.319 4.660 4.340 0.001 0.000 0.268 227 L C -0.905 175.973 176.870 0.012 0.000 1.215 227 L CA -0.972 53.870 54.840 0.003 0.000 0.823 227 L CB 0.219 42.276 42.059 -0.004 0.000 1.099 227 L HN 0.131 nan 8.230 nan 0.000 0.483 228 P HA 0.351 nan 4.420 nan 0.000 0.281 228 P C -2.730 174.596 177.300 0.043 0.000 1.281 228 P CA -2.095 61.019 63.100 0.023 0.000 0.811 228 P CB 0.004 31.714 31.700 0.017 0.000 1.154 229 P HA 0.147 nan 4.420 nan 0.000 0.265 229 P C -0.620 176.815 177.300 0.225 0.000 1.193 229 P CA 0.398 63.586 63.100 0.147 0.000 0.765 229 P CB 0.119 31.909 31.700 0.149 0.000 0.823 230 L N 3.718 125.030 121.223 0.148 0.000 2.334 230 L HA 0.479 4.820 4.340 0.001 0.000 0.276 230 L C -0.266 176.446 176.870 -0.263 0.000 1.014 230 L CA -0.330 54.501 54.840 -0.015 0.000 0.815 230 L CB 1.311 43.345 42.059 -0.041 0.000 1.268 230 L HN 0.300 nan 8.230 nan 0.000 0.428 231 L N 4.815 125.683 121.223 -0.591 0.000 2.349 231 L HA 0.600 4.941 4.340 0.001 0.000 0.278 231 L C -1.182 175.448 176.870 -0.400 0.000 0.996 231 L CA -0.444 53.934 54.840 -0.770 0.000 0.825 231 L CB 1.522 42.739 42.059 -1.403 0.000 1.243 231 L HN 0.541 nan 8.230 nan 0.000 0.412 232 I N 4.000 124.458 120.570 -0.188 0.000 2.389 232 I HA 0.322 4.493 4.170 0.001 0.000 0.288 232 I C -0.752 175.463 176.117 0.162 0.000 0.999 232 I CA -0.645 60.629 61.300 -0.044 0.000 1.129 232 I CB 1.432 39.435 38.000 0.003 0.000 1.288 232 I HN 0.479 nan 8.210 nan 0.000 0.444 233 H N 4.853 123.954 119.070 0.051 0.000 2.458 233 H HA 0.758 5.315 4.556 0.001 0.000 0.330 233 H C -0.775 174.731 175.328 0.298 0.000 1.111 233 H CA -0.727 55.452 56.048 0.218 0.000 1.245 233 H CB 2.199 32.017 29.762 0.092 0.000 1.456 233 H HN 0.315 nan 8.280 nan 0.000 0.488 234 V N 1.903 122.145 119.914 0.547 0.000 3.147 234 V HA 0.650 4.771 4.120 0.001 0.000 0.299 234 V C -0.379 175.904 176.094 0.314 0.000 1.302 234 V CA -0.502 62.054 62.300 0.427 0.000 1.015 234 V CB 2.499 34.462 31.823 0.234 0.000 1.086 234 V HN 0.913 nan 8.190 nan 0.000 0.437 235 G N 2.290 111.210 108.800 0.201 0.000 2.377 235 G HA2 0.451 4.411 3.960 0.001 0.000 0.299 235 G HA3 0.451 4.411 3.960 0.001 0.000 0.299 235 G C 0.341 175.224 174.900 -0.028 0.000 1.150 235 G CA -0.184 44.864 45.100 -0.087 0.000 0.847 235 G HN 1.003 nan 8.290 nan 0.000 0.501 236 R N 0.766 121.221 120.500 -0.075 0.000 2.117 236 R HA -0.102 4.238 4.340 0.001 0.000 0.243 236 R C 0.231 176.505 176.300 -0.044 0.000 1.143 236 R CA 1.486 57.556 56.100 -0.048 0.000 0.968 236 R CB 0.143 30.407 30.300 -0.061 0.000 0.863 236 R HN 0.432 nan 8.270 nan 0.000 0.444 237 D N 1.090 121.460 120.400 -0.050 0.000 3.168 237 D HA 0.051 4.692 4.640 0.001 0.000 0.255 237 D C -0.800 175.489 176.300 -0.018 0.000 1.314 237 D CA 0.223 54.200 54.000 -0.038 0.000 0.900 237 D CB 0.165 40.938 40.800 -0.046 0.000 1.072 237 D HN 0.497 nan 8.370 nan 0.000 0.487 238 E N -2.239 117.945 120.200 -0.027 0.000 2.343 238 E HA 0.249 4.599 4.350 0.001 0.000 0.278 238 E C 0.014 176.535 176.600 -0.132 0.000 0.910 238 E CA -0.808 55.569 56.400 -0.037 0.000 0.757 238 E CB 1.323 31.059 29.700 0.060 0.000 1.218 238 E HN -0.234 nan 8.360 nan 0.000 0.435 239 V N 2.637 122.426 119.914 -0.209 0.000 2.568 239 V HA -0.192 3.928 4.120 0.001 0.000 0.253 239 V C 1.563 177.227 176.094 -0.717 0.000 1.072 239 V CA 1.587 63.637 62.300 -0.416 0.000 1.084 239 V CB -0.396 31.238 31.823 -0.315 0.000 0.676 239 V HN 0.705 nan 8.190 nan 0.000 0.469 240 L N -0.788 120.173 121.223 -0.438 0.000 2.653 240 L HA 0.124 4.465 4.340 0.001 0.000 0.232 240 L C 1.853 178.648 176.870 -0.125 0.000 1.169 240 L CA 0.036 54.685 54.840 -0.318 0.000 0.951 240 L CB -0.094 41.897 42.059 -0.112 0.000 1.181 240 L HN 0.339 nan 8.230 nan 0.000 0.460 241 L N 0.161 121.309 121.223 -0.125 0.000 1.971 241 L HA -0.295 4.045 4.340 0.001 0.000 0.215 241 L C 1.982 178.838 176.870 -0.022 0.000 1.072 241 L CA 1.828 56.644 54.840 -0.040 0.000 0.758 241 L CB -0.088 41.943 42.059 -0.047 0.000 0.889 241 L HN 0.410 nan 8.230 nan 0.000 0.433 242 D N -0.126 120.242 120.400 -0.053 0.000 2.190 242 D HA -0.214 4.426 4.640 0.001 0.000 0.200 242 D C 1.702 178.018 176.300 0.027 0.000 0.992 242 D CA 1.443 55.440 54.000 -0.005 0.000 0.854 242 D CB -0.318 40.490 40.800 0.013 0.000 0.936 242 D HN 0.438 nan 8.370 nan 0.000 0.462 243 D N -0.368 120.059 120.400 0.044 0.000 2.123 243 D HA -0.080 4.561 4.640 0.001 0.000 0.196 243 D C 2.089 178.423 176.300 0.058 0.000 0.992 243 D CA 1.079 55.132 54.000 0.088 0.000 0.833 243 D CB -0.070 40.832 40.800 0.171 0.000 0.954 243 D HN 0.010 nan 8.370 nan 0.000 0.455 244 S N -0.438 115.298 115.700 0.060 0.000 2.371 244 S HA -0.019 4.452 4.470 0.001 0.000 0.224 244 S C 2.089 176.713 174.600 0.040 0.000 1.029 244 S CA 0.344 58.579 58.200 0.058 0.000 0.978 244 S CB -0.098 63.155 63.200 0.088 0.000 0.833 244 S HN 0.231 nan 8.310 nan 0.000 0.466 245 I N 1.493 122.083 120.570 0.033 0.000 2.163 245 I HA -0.237 3.934 4.170 0.001 0.000 0.243 245 I C 2.373 178.495 176.117 0.010 0.000 1.085 245 I CA 1.324 62.637 61.300 0.023 0.000 1.347 245 I CB -0.236 37.775 38.000 0.018 0.000 1.044 245 I HN 0.205 nan 8.210 nan 0.000 0.408 246 K N 0.173 120.574 120.400 0.001 0.000 2.103 246 K HA -0.161 4.160 4.320 0.001 0.000 0.204 246 K C 2.067 178.646 176.600 -0.036 0.000 1.052 246 K CA 0.996 57.269 56.287 -0.023 0.000 0.945 246 K CB -0.276 32.200 32.500 -0.040 0.000 0.722 246 K HN 0.107 nan 8.250 nan 0.000 0.443 247 L N 2.157 123.365 121.223 -0.025 0.000 2.013 247 L HA -0.265 4.076 4.340 0.001 0.000 0.212 247 L C 1.844 178.706 176.870 -0.013 0.000 1.073 247 L CA 2.108 56.934 54.840 -0.023 0.000 0.753 247 L CB -0.618 41.438 42.059 -0.004 0.000 0.890 247 L HN 0.171 nan 8.230 nan 0.000 0.432 248 D N -0.872 119.527 120.400 -0.001 0.000 2.097 248 D HA -0.173 4.468 4.640 0.001 0.000 0.195 248 D C 2.093 178.395 176.300 0.003 0.000 0.989 248 D CA 1.506 55.509 54.000 0.005 0.000 0.827 248 D CB -0.099 40.711 40.800 0.016 0.000 0.966 248 D HN 0.462 nan 8.370 nan 0.000 0.456 249 A N 0.187 123.007 122.820 -0.001 0.000 1.877 249 A HA -0.180 4.140 4.320 0.001 0.000 0.216 249 A C 2.159 179.739 177.584 -0.007 0.000 1.186 249 A CA 2.083 54.118 52.037 -0.003 0.000 0.620 249 A CB -0.757 18.240 19.000 -0.005 0.000 0.822 249 A HN 0.193 nan 8.150 nan 0.000 0.443 250 K N 0.059 120.448 120.400 -0.019 0.000 2.044 250 K HA -0.134 4.186 4.320 0.001 0.000 0.210 250 K C 2.025 178.621 176.600 -0.006 0.000 1.049 250 K CA 1.879 58.153 56.287 -0.021 0.000 0.927 250 K CB -0.593 31.882 32.500 -0.042 0.000 0.713 250 K HN 0.389 nan 8.250 nan 0.000 0.443 251 A N 0.902 123.720 122.820 -0.004 0.000 1.877 251 A HA -0.173 4.148 4.320 0.001 0.000 0.216 251 A C 1.874 179.464 177.584 0.010 0.000 1.186 251 A CA 1.685 53.725 52.037 0.004 0.000 0.620 251 A CB -0.437 18.565 19.000 0.003 0.000 0.822 251 A HN 0.210 nan 8.150 nan 0.000 0.443 252 K N 0.038 120.444 120.400 0.010 0.000 1.991 252 K HA -0.153 4.167 4.320 0.001 0.000 0.212 252 K C 2.322 178.930 176.600 0.013 0.000 1.049 252 K CA 1.456 57.752 56.287 0.014 0.000 0.932 252 K CB -1.070 31.438 32.500 0.013 0.000 0.717 252 K HN 0.434 nan 8.250 nan 0.000 0.441 253 A N 2.228 125.053 122.820 0.009 0.000 1.927 253 A HA -0.213 4.108 4.320 0.001 0.000 0.220 253 A C 1.519 179.110 177.584 0.012 0.000 1.185 253 A CA 2.226 54.269 52.037 0.009 0.000 0.639 253 A CB -0.532 18.471 19.000 0.006 0.000 0.820 253 A HN 0.258 nan 8.150 nan 0.000 0.451 254 D N -1.639 118.768 120.400 0.012 0.000 2.336 254 D HA 0.312 4.953 4.640 0.001 0.000 0.229 254 D C 1.366 177.676 176.300 0.017 0.000 1.061 254 D CA 1.124 55.133 54.000 0.015 0.000 0.875 254 D CB -0.022 40.787 40.800 0.015 0.000 0.904 254 D HN 0.649 nan 8.370 nan 0.000 0.525 255 G N -0.331 108.479 108.800 0.017 0.000 2.175 255 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 255 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 255 G C 0.445 175.358 174.900 0.022 0.000 0.982 255 G CA 0.202 45.313 45.100 0.019 0.000 0.641 255 G HN 0.291 nan 8.290 nan 0.000 0.527 256 V N 0.848 120.775 119.914 0.021 0.000 2.614 256 V HA 0.412 4.533 4.120 0.001 0.000 0.291 256 V C 0.995 177.107 176.094 0.031 0.000 1.049 256 V CA -0.247 62.068 62.300 0.025 0.000 1.038 256 V CB 1.526 33.360 31.823 0.019 0.000 0.980 256 V HN 0.307 nan 8.190 nan 0.000 0.481 257 K N 3.174 123.599 120.400 0.042 0.000 2.336 257 K HA 0.233 4.554 4.320 0.001 0.000 0.290 257 K C -0.052 176.589 176.600 0.067 0.000 1.067 257 K CA 0.532 56.854 56.287 0.057 0.000 0.962 257 K CB 0.285 32.826 32.500 0.068 0.000 1.008 257 K HN 0.772 nan 8.250 nan 0.000 0.467 258 S N 2.746 118.477 115.700 0.052 0.000 2.532 258 S HA 0.534 5.005 4.470 0.001 0.000 0.299 258 S C -1.135 173.485 174.600 0.032 0.000 1.105 258 S CA -0.680 57.539 58.200 0.032 0.000 1.018 258 S CB 1.133 64.343 63.200 0.015 0.000 1.021 258 S HN 0.495 nan 8.310 nan 0.000 0.483 259 T N 5.239 119.794 114.554 0.002 0.000 2.815 259 T HA 0.413 4.764 4.350 0.001 0.000 0.289 259 T C -0.868 173.829 174.700 -0.005 0.000 1.000 259 T CA -0.451 61.654 62.100 0.008 0.000 0.958 259 T CB 0.855 69.732 68.868 0.015 0.000 0.944 259 T HN 0.607 nan 8.240 nan 0.000 0.442 260 L N 3.648 124.897 121.223 0.044 0.000 2.272 260 L HA 0.492 4.833 4.340 0.001 0.000 0.289 260 L C -0.344 176.611 176.870 0.142 0.000 1.032 260 L CA -0.573 54.319 54.840 0.085 0.000 0.810 260 L CB 0.980 43.080 42.059 0.069 0.000 1.205 260 L HN 0.674 nan 8.230 nan 0.000 0.422 261 E N 6.386 126.745 120.200 0.265 0.000 2.114 261 E HA 0.355 4.706 4.350 0.001 0.000 0.266 261 E C -0.861 175.961 176.600 0.369 0.000 0.896 261 E CA -0.422 56.170 56.400 0.319 0.000 0.750 261 E CB 2.064 32.071 29.700 0.511 0.000 1.121 261 E HN 0.519 nan 8.360 nan 0.000 0.413 262 I N 2.959 123.645 120.570 0.194 0.000 2.312 262 I HA 0.166 4.337 4.170 0.001 0.000 0.291 262 I C -0.540 175.642 176.117 0.109 0.000 1.031 262 I CA -0.537 60.858 61.300 0.158 0.000 1.293 262 I CB 0.356 38.392 38.000 0.059 0.000 1.403 262 I HN 0.386 nan 8.210 nan 0.000 0.484 263 W N 5.614 126.765 121.300 -0.249 0.000 2.332 263 W HA 0.264 4.925 4.660 0.001 0.000 0.306 263 W C 0.202 176.492 176.519 -0.381 0.000 1.149 263 W CA -0.532 56.578 57.345 -0.393 0.000 1.271 263 W CB 0.238 29.253 29.460 -0.742 0.000 1.243 263 W HN 0.383 nan 8.180 nan 0.000 0.459 264 D N 3.811 124.131 120.400 -0.134 0.000 2.488 264 D HA -0.050 4.591 4.640 0.001 0.000 0.238 264 D C 0.737 176.952 176.300 -0.142 0.000 1.138 264 D CA 1.080 55.004 54.000 -0.127 0.000 0.873 264 D CB 0.546 41.274 40.800 -0.120 0.000 1.183 264 D HN 0.495 nan 8.370 nan 0.000 0.458 265 D N -0.495 119.829 120.400 -0.126 0.000 2.946 265 D HA -0.175 4.465 4.640 0.001 0.000 0.202 265 D C 0.183 176.386 176.300 -0.162 0.000 1.068 265 D CA 0.738 54.667 54.000 -0.119 0.000 1.011 265 D CB -0.478 40.264 40.800 -0.096 0.000 1.105 265 D HN 0.322 nan 8.370 nan 0.000 0.425 266 M N 0.557 119.996 119.600 -0.269 0.000 2.359 266 M HA 0.502 4.982 4.480 0.001 0.000 0.322 266 M C 1.060 177.266 176.300 -0.157 0.000 1.166 266 M CA -0.586 54.477 55.300 -0.396 0.000 1.067 266 M CB 1.258 33.156 32.600 -1.170 0.000 1.523 266 M HN 0.097 nan 8.290 nan 0.000 0.467 267 I N -1.659 118.926 120.570 0.025 0.000 3.217 267 I HA 0.446 4.617 4.170 0.001 0.000 0.308 267 I C 0.092 176.440 176.117 0.385 0.000 1.091 267 I CA -1.088 60.314 61.300 0.170 0.000 1.013 267 I CB 0.783 38.869 38.000 0.143 0.000 1.250 267 I HN 0.515 nan 8.210 nan 0.000 0.496 268 H N 2.101 121.311 119.070 0.234 0.000 3.216 268 H HA 0.112 4.669 4.556 0.001 0.000 0.283 268 H C 0.220 175.747 175.328 0.332 0.000 0.921 268 H CA 0.792 56.987 56.048 0.246 0.000 1.419 268 H CB -0.178 29.669 29.762 0.141 0.000 1.460 268 H HN 0.554 nan 8.280 nan 0.000 0.553 269 V N 5.237 125.178 119.914 0.045 0.000 5.820 269 V HA -0.321 3.799 4.120 0.001 0.000 0.300 269 V C 1.496 177.692 176.094 0.170 0.000 0.585 269 V CA 1.451 63.718 62.300 -0.054 0.000 0.629 269 V CB -2.481 29.154 31.823 -0.314 0.000 0.291 269 V HN 1.024 nan 8.190 nan 0.000 0.887 270 W N -0.106 121.325 121.300 0.218 0.000 2.421 270 W HA -0.109 4.551 4.660 0.000 0.000 0.270 270 W C 1.639 178.253 176.519 0.159 0.000 1.233 270 W CA 1.256 58.751 57.345 0.249 0.000 1.226 270 W CB -0.805 28.693 29.460 0.063 0.000 1.121 270 W HN 0.540 nan 8.180 nan 0.000 0.579 271 H N 1.706 120.361 119.070 -0.690 0.000 2.362 271 H HA -0.217 4.339 4.556 0.001 0.000 0.294 271 H C 2.347 177.594 175.328 -0.136 0.000 1.113 271 H CA 2.737 58.491 56.048 -0.490 0.000 1.253 271 H CB -1.177 28.252 29.762 -0.555 0.000 1.363 271 H HN 0.360 nan 8.280 nan 0.000 0.494 272 A N -0.022 122.734 122.820 -0.106 0.000 2.172 272 A HA -0.031 4.290 4.320 0.001 0.000 0.216 272 A C 1.029 178.431 177.584 -0.303 0.000 1.154 272 A CA 0.794 52.667 52.037 -0.273 0.000 0.701 272 A CB -0.553 18.077 19.000 -0.616 0.000 0.789 272 A HN 0.386 nan 8.150 nan 0.000 0.465 273 F N -0.532 119.501 119.950 0.140 0.000 2.647 273 F HA 0.153 4.681 4.527 0.001 0.000 0.300 273 F C 1.670 177.431 175.800 -0.066 0.000 1.106 273 F CA 0.054 58.126 58.000 0.121 0.000 1.313 273 F CB -0.529 38.563 39.000 0.153 0.000 1.007 273 F HN 0.531 nan 8.300 nan 0.000 0.536 274 H N -0.234 118.893 119.070 0.095 0.000 2.437 274 H HA -0.166 4.391 4.556 0.002 0.000 0.296 274 H C -1.215 174.094 175.328 -0.033 0.000 1.121 274 H CA 1.604 57.661 56.048 0.015 0.000 1.255 274 H CB -2.224 27.518 29.762 -0.033 0.000 1.366 274 H HN 0.130 nan 8.280 nan 0.000 0.512 275 P HA -0.148 nan 4.420 nan 0.000 0.218 275 P C 1.597 178.786 177.300 -0.186 0.000 1.149 275 P CA 1.972 64.847 63.100 -0.374 0.000 0.817 275 P CB 0.002 31.278 31.700 -0.708 0.000 0.785 276 M N -3.597 115.927 119.600 -0.126 0.000 2.306 276 M HA 0.309 4.789 4.480 0.001 0.000 0.292 276 M C -0.324 175.990 176.300 0.024 0.000 1.018 276 M CA 0.132 55.408 55.300 -0.040 0.000 1.007 276 M CB 0.335 32.917 32.600 -0.029 0.000 1.510 276 M HN -0.173 nan 8.290 nan 0.000 0.537 277 L N 3.122 124.386 121.223 0.068 0.000 2.345 277 L HA 0.534 4.875 4.340 0.001 0.000 0.274 277 L C -2.146 174.800 176.870 0.126 0.000 0.999 277 L CA -1.434 53.474 54.840 0.112 0.000 0.849 277 L CB 1.910 44.080 42.059 0.186 0.000 1.220 277 L HN -0.193 nan 8.230 nan 0.000 0.422 278 P HA -0.156 nan 4.420 nan 0.000 0.216 278 P C 0.741 178.143 177.300 0.171 0.000 1.150 278 P CA 1.240 64.409 63.100 0.116 0.000 0.843 278 P CB 0.466 32.221 31.700 0.091 0.000 0.787 279 E N -0.731 119.602 120.200 0.220 0.000 2.110 279 E HA -0.106 4.245 4.350 0.001 0.000 0.193 279 E C 2.265 179.049 176.600 0.306 0.000 0.988 279 E CA 1.484 58.094 56.400 0.349 0.000 0.804 279 E CB -1.371 28.520 29.700 0.317 0.000 0.745 279 E HN 0.226 nan 8.360 nan 0.000 0.458 280 G N 1.069 110.031 108.800 0.269 0.000 2.446 280 G HA2 -0.327 3.634 3.960 0.001 0.000 0.217 280 G HA3 -0.327 3.634 3.960 0.001 0.000 0.217 280 G C 1.405 176.287 174.900 -0.030 0.000 1.168 280 G CA 1.019 46.137 45.100 0.029 0.000 0.771 280 G HN 0.193 nan 8.290 nan 0.000 0.551 281 K N 0.021 120.474 120.400 0.089 0.000 2.025 281 K HA -0.064 4.257 4.320 0.001 0.000 0.207 281 K C 2.796 179.432 176.600 0.060 0.000 1.049 281 K CA 1.312 57.641 56.287 0.071 0.000 0.933 281 K CB -0.220 32.335 32.500 0.093 0.000 0.714 281 K HN 0.346 nan 8.250 nan 0.000 0.438 282 Q N 0.265 120.141 119.800 0.128 0.000 2.077 282 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 282 Q C 2.196 178.320 176.000 0.206 0.000 0.989 282 Q CA 1.755 57.695 55.803 0.228 0.000 0.853 282 Q CB -0.268 28.712 28.738 0.403 0.000 0.907 282 Q HN 0.360 nan 8.270 nan 0.000 0.418 283 A N 0.718 123.473 122.820 -0.108 0.000 1.933 283 A HA -0.170 4.151 4.320 0.001 0.000 0.218 283 A C 2.034 179.619 177.584 0.002 0.000 1.175 283 A CA 1.169 52.969 52.037 -0.395 0.000 0.628 283 A CB -0.600 17.573 19.000 -1.378 0.000 0.814 283 A HN 0.320 nan 8.150 nan 0.000 0.444 284 I N -0.693 119.850 120.570 -0.045 0.000 2.252 284 I HA -0.195 3.976 4.170 0.001 0.000 0.245 284 I C 2.336 178.490 176.117 0.063 0.000 1.102 284 I CA 0.961 62.281 61.300 0.032 0.000 1.385 284 I CB -0.347 37.619 38.000 -0.056 0.000 1.064 284 I HN 0.142 nan 8.210 nan 0.000 0.414 285 V N 1.098 121.060 119.914 0.080 0.000 2.332 285 V HA -0.301 3.819 4.120 0.001 0.000 0.248 285 V C 2.677 178.860 176.094 0.149 0.000 1.055 285 V CA 2.087 64.449 62.300 0.103 0.000 1.038 285 V CB -0.691 31.198 31.823 0.110 0.000 0.651 285 V HN 0.408 nan 8.190 nan 0.000 0.450 286 R N 0.243 120.876 120.500 0.221 0.000 2.096 286 R HA -0.103 4.238 4.340 0.001 0.000 0.235 286 R C 1.977 178.411 176.300 0.223 0.000 1.127 286 R CA 1.856 58.130 56.100 0.291 0.000 0.968 286 R CB -1.028 29.566 30.300 0.490 0.000 0.861 286 R HN 0.330 nan 8.270 nan 0.000 0.440 287 V N 0.205 120.207 119.914 0.147 0.000 2.261 287 V HA -0.148 3.972 4.120 0.001 0.000 0.246 287 V C 2.287 178.433 176.094 0.087 0.000 1.047 287 V CA 2.192 64.510 62.300 0.028 0.000 1.015 287 V CB -1.184 30.611 31.823 -0.047 0.000 0.642 287 V HN 0.646 nan 8.190 nan 0.000 0.446 288 G N -0.897 107.955 108.800 0.086 0.000 2.442 288 G HA2 -0.253 3.707 3.960 0.001 0.000 0.219 288 G HA3 -0.253 3.707 3.960 0.001 0.000 0.219 288 G C 1.466 176.428 174.900 0.105 0.000 1.141 288 G CA 0.946 46.102 45.100 0.092 0.000 0.763 288 G HN 0.575 nan 8.290 nan 0.000 0.554 289 E N -0.587 119.690 120.200 0.128 0.000 2.077 289 E HA -0.119 4.231 4.350 0.001 0.000 0.193 289 E C 2.052 178.720 176.600 0.113 0.000 0.989 289 E CA 0.871 57.347 56.400 0.126 0.000 0.800 289 E CB -0.229 29.560 29.700 0.147 0.000 0.746 289 E HN 0.491 nan 8.360 nan 0.000 0.452 290 F N 1.148 121.094 119.950 -0.007 0.000 2.113 290 F HA -0.180 4.348 4.527 0.001 0.000 0.297 290 F C 2.189 177.899 175.800 -0.149 0.000 1.103 290 F CA 1.411 59.380 58.000 -0.053 0.000 1.248 290 F CB -0.085 38.879 39.000 -0.060 0.000 0.999 290 F HN -0.073 nan 8.300 nan 0.000 0.475 291 M N -0.108 119.424 119.600 -0.113 0.000 2.106 291 M HA -0.255 4.226 4.480 0.001 0.000 0.259 291 M C 2.272 178.262 176.300 -0.517 0.000 1.068 291 M CA 1.859 56.843 55.300 -0.526 0.000 1.100 291 M CB -0.577 31.704 32.600 -0.531 0.000 1.351 291 M HN 0.120 nan 8.290 nan 0.000 0.404 292 R N 0.075 120.519 120.500 -0.094 0.000 2.075 292 R HA -0.066 4.275 4.340 0.001 0.000 0.226 292 R C 2.069 178.392 176.300 0.039 0.000 1.114 292 R CA 1.149 57.334 56.100 0.143 0.000 0.972 292 R CB -0.249 30.154 30.300 0.172 0.000 0.869 292 R HN 0.488 nan 8.270 nan 0.000 0.437 293 E N 0.565 120.716 120.200 -0.082 0.000 2.049 293 E HA -0.244 4.106 4.350 0.001 0.000 0.198 293 E C 2.105 178.588 176.600 -0.195 0.000 1.007 293 E CA 1.191 57.516 56.400 -0.126 0.000 0.809 293 E CB -0.007 29.588 29.700 -0.175 0.000 0.749 293 E HN 0.232 nan 8.360 nan 0.000 0.450 294 Q N -0.452 119.095 119.800 -0.422 0.000 2.167 294 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 294 Q C 1.842 177.764 176.000 -0.130 0.000 0.970 294 Q CA 0.879 56.446 55.803 -0.393 0.000 0.855 294 Q CB -0.216 28.132 28.738 -0.651 0.000 0.911 294 Q HN 0.489 nan 8.270 nan 0.000 0.438 295 W N 0.256 121.512 121.300 -0.073 0.000 2.595 295 W HA 0.108 4.769 4.660 0.001 0.000 0.257 295 W C 2.006 178.528 176.519 0.006 0.000 1.267 295 W CA 0.685 58.031 57.345 0.002 0.000 1.300 295 W CB -0.567 28.905 29.460 0.021 0.000 1.120 295 W HN 0.146 nan 8.180 nan 0.000 0.618 296 A N 0.220 123.140 122.820 0.167 0.000 1.935 296 A HA 0.339 4.660 4.320 0.001 0.000 0.214 296 A C 1.588 179.213 177.584 0.069 0.000 1.178 296 A CA 0.944 53.041 52.037 0.100 0.000 0.640 296 A CB -0.886 18.151 19.000 0.063 0.000 0.825 296 A HN -0.036 nan 8.150 nan 0.000 0.447 297 A N 0.000 122.842 122.820 0.037 0.000 2.254 297 A HA 0.000 4.321 4.320 0.001 0.000 0.244 297 A CA 0.000 52.049 52.037 0.021 0.000 0.836 297 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486