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 1jpv_1_C DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKGGI WITKEELEKS VMDGAKAVLD TLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.308 177.300 0.014 0.000 1.155 3 P CA 0.000 63.120 63.100 0.034 0.000 0.800 3 P CB 0.000 31.715 31.700 0.024 0.000 0.726 4 V N 0.577 120.498 119.914 0.011 0.000 2.825 4 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 4 V C 1.292 177.242 176.094 -0.242 0.000 1.068 4 V CA 1.479 63.699 62.300 -0.134 0.000 1.088 4 V CB -0.447 31.237 31.823 -0.232 0.000 0.733 4 V HN 0.610 nan 8.190 nan 0.000 0.468 5 H N -1.084 117.996 119.070 0.017 0.000 2.422 5 H HA 0.323 4.879 4.556 -0.000 0.000 0.303 5 H C 0.569 175.935 175.328 0.063 0.000 1.033 5 H CA 0.124 56.207 56.048 0.059 0.000 1.335 5 H CB 0.316 30.103 29.762 0.040 0.000 1.458 5 H HN 0.121 nan 8.280 nan 0.000 0.556 6 I N 2.693 123.340 120.570 0.129 0.000 2.312 6 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 6 I C -0.100 176.042 176.117 0.042 0.000 1.031 6 I CA 0.127 61.469 61.300 0.069 0.000 1.293 6 I CB 0.823 38.827 38.000 0.007 0.000 1.403 6 I HN 0.283 nan 8.210 nan 0.000 0.484 7 L N 6.268 127.512 121.223 0.034 0.000 3.048 7 L HA 0.429 4.769 4.340 -0.000 0.000 0.234 7 L C 0.826 177.697 176.870 0.003 0.000 1.318 7 L CA -0.265 54.583 54.840 0.014 0.000 1.109 7 L CB -0.012 42.053 42.059 0.010 0.000 1.480 7 L HN 0.625 nan 8.230 nan 0.000 0.495 8 A N 0.618 123.438 122.820 0.000 0.000 2.257 8 A HA 0.644 4.963 4.320 -0.000 0.000 0.289 8 A C 0.181 177.763 177.584 -0.004 0.000 1.095 8 A CA -0.353 51.680 52.037 -0.007 0.000 0.836 8 A CB 0.957 19.951 19.000 -0.011 0.000 1.111 8 A HN 0.386 nan 8.150 nan 0.000 0.497 9 K N -0.121 120.275 120.400 -0.006 0.000 2.288 9 K HA 0.349 4.669 4.320 -0.000 0.000 0.234 9 K C -0.325 176.274 176.600 -0.003 0.000 1.037 9 K CA -0.867 55.418 56.287 -0.003 0.000 0.914 9 K CB 0.933 33.431 32.500 -0.003 0.000 1.197 9 K HN 0.660 nan 8.250 nan 0.000 0.471 10 K N 0.439 120.838 120.400 -0.001 0.000 2.436 10 K HA -0.008 4.312 4.320 -0.000 0.000 0.282 10 K C 0.435 177.034 176.600 -0.003 0.000 1.044 10 K CA 1.107 57.393 56.287 -0.001 0.000 1.028 10 K CB -0.206 32.294 32.500 0.001 0.000 0.919 10 K HN 0.756 nan 8.250 nan 0.000 0.474 11 G N 3.357 112.154 108.800 -0.005 0.000 2.159 11 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 11 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 11 G C 0.499 175.394 174.900 -0.007 0.000 0.977 11 G CA 0.528 45.624 45.100 -0.007 0.000 0.652 11 G HN 0.788 nan 8.290 nan 0.000 0.531 12 E N -0.789 119.407 120.200 -0.008 0.000 2.127 12 E HA 0.185 4.535 4.350 -0.000 0.000 0.191 12 E C 0.985 177.579 176.600 -0.010 0.000 0.964 12 E CA 0.583 56.978 56.400 -0.007 0.000 0.832 12 E CB 0.394 30.090 29.700 -0.008 0.000 0.790 12 E HN 0.355 nan 8.360 nan 0.000 0.465 13 V N 2.442 122.346 119.914 -0.017 0.000 2.488 13 V HA 0.220 4.340 4.120 -0.000 0.000 0.277 13 V C 0.388 176.459 176.094 -0.040 0.000 1.046 13 V CA -0.412 61.873 62.300 -0.025 0.000 0.986 13 V CB 0.898 32.703 31.823 -0.030 0.000 0.989 13 V HN 0.170 nan 8.190 nan 0.000 0.475 14 A N 3.793 126.586 122.820 -0.045 0.000 2.346 14 A HA 0.303 4.623 4.320 -0.000 0.000 0.252 14 A C 1.142 178.659 177.584 -0.111 0.000 1.089 14 A CA -0.184 51.817 52.037 -0.060 0.000 0.797 14 A CB 0.155 19.127 19.000 -0.047 0.000 1.047 14 A HN 0.935 nan 8.150 nan 0.000 0.494 15 E N -0.118 120.015 120.200 -0.112 0.000 2.072 15 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 15 E C 0.074 176.526 176.600 -0.248 0.000 0.985 15 E CA 0.952 57.257 56.400 -0.158 0.000 0.801 15 E CB 0.044 29.680 29.700 -0.107 0.000 0.750 15 E HN 0.522 nan 8.360 nan 0.000 0.452 16 R N 0.247 120.633 120.500 -0.190 0.000 2.294 16 R HA 0.330 4.670 4.340 -0.000 0.000 0.319 16 R C -1.163 175.023 176.300 -0.189 0.000 0.984 16 R CA -0.258 55.714 56.100 -0.213 0.000 0.861 16 R CB 1.742 31.965 30.300 -0.129 0.000 1.104 16 R HN -0.154 nan 8.270 nan 0.000 0.451 17 V N 4.116 123.889 119.914 -0.234 0.000 2.656 17 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 17 V C -0.614 175.483 176.094 0.005 0.000 1.051 17 V CA -0.956 61.285 62.300 -0.099 0.000 0.893 17 V CB 2.073 33.857 31.823 -0.065 0.000 0.999 17 V HN 0.612 nan 8.190 nan 0.000 0.426 18 L N 6.009 127.250 121.223 0.029 0.000 2.264 18 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 18 L C -0.384 176.563 176.870 0.128 0.000 1.044 18 L CA -0.493 54.385 54.840 0.064 0.000 0.807 18 L CB 1.317 43.379 42.059 0.004 0.000 1.192 18 L HN 0.695 nan 8.230 nan 0.000 0.425 19 V N 4.363 124.390 119.914 0.189 0.000 2.459 19 V HA 0.777 4.897 4.120 -0.000 0.000 0.295 19 V C -0.296 175.891 176.094 0.155 0.000 1.029 19 V CA -0.543 61.879 62.300 0.204 0.000 0.874 19 V CB 1.401 33.409 31.823 0.309 0.000 0.985 19 V HN 0.567 nan 8.190 nan 0.000 0.438 20 V N 1.559 121.443 119.914 -0.051 0.000 2.962 20 V HA 0.907 5.027 4.120 -0.000 0.000 0.313 20 V C 0.928 176.605 176.094 -0.695 0.000 1.099 20 V CA 0.233 62.403 62.300 -0.217 0.000 0.971 20 V CB 1.522 33.318 31.823 -0.044 0.000 1.028 20 V HN 0.987 nan 8.190 nan 0.000 0.430 21 G N 0.900 109.281 108.800 -0.699 0.000 2.464 21 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 21 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 21 G C 0.290 175.071 174.900 -0.198 0.000 1.138 21 G CA 0.860 45.618 45.100 -0.570 0.000 0.793 21 G HN 0.855 nan 8.290 nan 0.000 0.539 22 D N 0.259 120.577 120.400 -0.136 0.000 2.317 22 D HA 0.268 4.908 4.640 -0.000 0.000 0.234 22 D C -0.992 175.288 176.300 -0.033 0.000 1.112 22 D CA -2.613 51.345 54.000 -0.069 0.000 0.840 22 D CB 2.093 42.860 40.800 -0.056 0.000 1.078 22 D HN -0.017 nan 8.370 nan 0.000 0.486 23 P HA -0.101 nan 4.420 nan 0.000 0.219 23 P C 1.279 178.608 177.300 0.049 0.000 1.146 23 P CA 0.836 63.954 63.100 0.029 0.000 0.808 23 P CB 0.228 31.927 31.700 -0.001 0.000 0.779 24 G N 0.374 109.183 108.800 0.015 0.000 2.408 24 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 24 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 24 G C 1.895 176.804 174.900 0.015 0.000 1.150 24 G CA 0.389 45.499 45.100 0.016 0.000 0.776 24 G HN 0.259 nan 8.290 nan 0.000 0.542 25 R N 0.368 120.874 120.500 0.009 0.000 2.115 25 R HA 0.153 4.493 4.340 -0.000 0.000 0.226 25 R C 2.812 179.129 176.300 0.029 0.000 1.100 25 R CA 1.160 57.268 56.100 0.014 0.000 0.980 25 R CB -0.252 30.048 30.300 -0.000 0.000 0.875 25 R HN 0.278 nan 8.270 nan 0.000 0.445 26 A N 1.232 124.085 122.820 0.055 0.000 1.858 26 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 26 A C 2.166 179.746 177.584 -0.008 0.000 1.190 26 A CA 1.537 53.635 52.037 0.101 0.000 0.617 26 A CB -0.575 18.551 19.000 0.210 0.000 0.827 26 A HN 0.389 nan 8.150 nan 0.000 0.443 27 R N -0.821 119.688 120.500 0.014 0.000 2.081 27 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 27 R C 2.049 178.201 176.300 -0.247 0.000 1.131 27 R CA 1.719 57.672 56.100 -0.245 0.000 0.960 27 R CB -0.472 29.842 30.300 0.025 0.000 0.856 27 R HN 0.411 nan 8.270 nan 0.000 0.436 28 L N 1.027 122.191 121.223 -0.098 0.000 2.012 28 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 28 L C 1.957 178.782 176.870 -0.076 0.000 1.073 28 L CA 1.754 56.554 54.840 -0.066 0.000 0.748 28 L CB -0.389 41.661 42.059 -0.014 0.000 0.891 28 L HN 0.278 nan 8.230 nan 0.000 0.431 29 L N -0.603 120.584 121.223 -0.060 0.000 2.291 29 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 29 L C 2.563 179.373 176.870 -0.101 0.000 1.120 29 L CA 1.013 55.828 54.840 -0.042 0.000 0.799 29 L CB -0.755 41.311 42.059 0.012 0.000 0.925 29 L HN 0.510 nan 8.230 nan 0.000 0.446 30 S N -0.940 114.621 115.700 -0.232 0.000 2.442 30 S HA -0.188 4.282 4.470 -0.000 0.000 0.236 30 S C 1.979 176.474 174.600 -0.175 0.000 1.007 30 S CA 1.446 59.459 58.200 -0.311 0.000 0.965 30 S CB -0.898 61.769 63.200 -0.888 0.000 0.773 30 S HN 0.585 nan 8.310 nan 0.000 0.504 31 T N -0.164 114.307 114.554 -0.139 0.000 3.113 31 T HA 0.209 4.559 4.350 -0.000 0.000 0.263 31 T C 1.447 176.136 174.700 -0.018 0.000 1.143 31 T CA 0.491 62.549 62.100 -0.070 0.000 1.090 31 T CB -0.609 68.226 68.868 -0.056 0.000 0.922 31 T HN 0.455 nan 8.240 nan 0.000 0.521 32 L N -0.098 121.126 121.223 0.002 0.000 2.567 32 L HA 0.391 4.731 4.340 -0.000 0.000 0.225 32 L C 0.960 177.912 176.870 0.138 0.000 1.119 32 L CA -0.006 54.877 54.840 0.073 0.000 0.871 32 L CB -0.176 41.931 42.059 0.079 0.000 1.036 32 L HN 0.275 nan 8.230 nan 0.000 0.459 33 L N -0.570 120.701 121.223 0.080 0.000 2.448 33 L HA 0.297 4.637 4.340 -0.000 0.000 0.258 33 L C -0.145 176.755 176.870 0.050 0.000 1.104 33 L CA -0.591 54.310 54.840 0.102 0.000 0.800 33 L CB 0.662 42.763 42.059 0.069 0.000 1.241 33 L HN 0.054 nan 8.230 nan 0.000 0.472 34 Q N 0.587 120.413 119.800 0.044 0.000 2.316 34 Q HA 0.285 4.625 4.340 -0.000 0.000 0.264 34 Q C -0.760 175.254 176.000 0.025 0.000 0.987 34 Q CA -0.749 55.065 55.803 0.018 0.000 0.852 34 Q CB 1.399 30.137 28.738 -0.001 0.000 1.287 34 Q HN 0.431 nan 8.270 nan 0.000 0.448 35 N N 1.025 119.737 118.700 0.020 0.000 2.705 35 N HA -0.125 4.615 4.740 -0.000 0.000 0.255 35 N C -2.629 172.908 175.510 0.045 0.000 1.008 35 N CA 0.377 53.444 53.050 0.027 0.000 0.742 35 N CB -1.052 37.447 38.487 0.021 0.000 0.906 35 N HN 0.440 nan 8.380 nan 0.000 0.541 36 P HA 0.113 nan 4.420 nan 0.000 0.276 36 P C -0.184 177.199 177.300 0.140 0.000 1.230 36 P CA 0.222 63.381 63.100 0.098 0.000 0.776 36 P CB 0.603 32.339 31.700 0.060 0.000 0.888 37 K N 2.582 123.077 120.400 0.159 0.000 2.345 37 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 37 K C -0.829 175.835 176.600 0.107 0.000 0.934 37 K CA -1.066 55.294 56.287 0.122 0.000 0.801 37 K CB 1.384 33.920 32.500 0.060 0.000 1.137 37 K HN 0.166 nan 8.250 nan 0.000 0.424 38 L N 4.958 126.200 121.223 0.031 0.000 2.385 38 L HA 0.103 4.443 4.340 -0.000 0.000 0.281 38 L C 0.671 177.455 176.870 -0.142 0.000 1.106 38 L CA 0.713 55.422 54.840 -0.218 0.000 0.856 38 L CB 0.484 42.427 42.059 -0.193 0.000 1.186 38 L HN 1.119 nan 8.230 nan 0.000 0.453 39 T N 1.629 116.090 114.554 -0.155 0.000 3.051 39 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 39 T C 0.753 175.406 174.700 -0.079 0.000 1.085 39 T CA -0.062 61.989 62.100 -0.081 0.000 1.109 39 T CB 0.101 68.939 68.868 -0.049 0.000 0.921 39 T HN 0.658 nan 8.240 nan 0.000 0.488 40 N N 0.435 119.064 118.700 -0.119 0.000 2.504 40 N HA 0.114 4.854 4.740 -0.000 0.000 0.268 40 N C -0.982 174.476 175.510 -0.086 0.000 1.184 40 N CA -0.267 52.742 53.050 -0.068 0.000 0.875 40 N CB 2.195 40.673 38.487 -0.016 0.000 1.630 40 N HN 0.466 nan 8.380 nan 0.000 0.486 41 E N 0.812 120.989 120.200 -0.039 0.000 2.712 41 E HA 0.087 4.437 4.350 -0.000 0.000 0.221 41 E C -0.686 175.915 176.600 0.002 0.000 0.943 41 E CA -0.483 55.896 56.400 -0.034 0.000 1.259 41 E CB -0.130 29.539 29.700 -0.053 0.000 1.167 41 E HN 0.429 nan 8.360 nan 0.000 0.569 42 N N 2.186 120.908 118.700 0.037 0.000 2.412 42 N HA -0.026 4.714 4.740 -0.000 0.000 0.254 42 N C -0.079 175.484 175.510 0.090 0.000 1.232 42 N CA 0.478 53.562 53.050 0.057 0.000 0.880 42 N CB 0.288 38.819 38.487 0.075 0.000 1.076 42 N HN 0.241 nan 8.380 nan 0.000 0.458 43 R N 2.138 122.653 120.500 0.025 0.000 3.847 43 R HA -0.236 4.104 4.340 -0.000 0.000 0.304 43 R C 0.984 177.093 176.300 -0.318 0.000 1.203 43 R CA 0.748 56.813 56.100 -0.060 0.000 0.835 43 R CB -2.064 28.309 30.300 0.123 0.000 1.253 43 R HN 1.024 nan 8.270 nan 0.000 0.516 44 G N -0.843 107.832 108.800 -0.208 0.000 2.212 44 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.266 44 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.266 44 G C 0.200 174.948 174.900 -0.253 0.000 0.978 44 G CA 0.358 45.305 45.100 -0.256 0.000 0.632 44 G HN 0.362 nan 8.290 nan 0.000 0.537 45 F N 2.222 122.171 119.950 -0.003 0.000 2.651 45 F HA 0.435 4.962 4.527 -0.000 0.000 0.347 45 F C 1.371 177.150 175.800 -0.034 0.000 1.284 45 F CA -0.553 57.441 58.000 -0.009 0.000 1.175 45 F CB 0.122 39.125 39.000 0.006 0.000 1.542 45 F HN -0.006 nan 8.300 nan 0.000 0.661 46 L N 3.284 124.560 121.223 0.088 0.000 2.455 46 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 46 L C -0.112 176.736 176.870 -0.037 0.000 1.174 46 L CA -0.365 54.457 54.840 -0.029 0.000 0.869 46 L CB 0.310 42.378 42.059 0.015 0.000 1.130 46 L HN 0.143 nan 8.230 nan 0.000 0.474 47 V N 3.700 123.490 119.914 -0.207 0.000 2.638 47 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 47 V C -0.928 174.983 176.094 -0.305 0.000 1.052 47 V CA -0.685 61.544 62.300 -0.118 0.000 0.885 47 V CB 1.807 33.603 31.823 -0.045 0.000 0.999 47 V HN 0.411 nan 8.190 nan 0.000 0.424 48 Y N 1.161 121.477 120.300 0.026 0.000 2.446 48 Y HA 0.683 5.233 4.550 -0.000 0.000 0.345 48 Y C 0.428 176.336 175.900 0.013 0.000 0.984 48 Y CA -0.715 57.397 58.100 0.020 0.000 1.058 48 Y CB 2.590 41.062 38.460 0.020 0.000 1.220 48 Y HN 0.522 nan 8.280 nan 0.000 0.455 49 T N 2.279 116.927 114.554 0.157 0.000 2.815 49 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 49 T C 0.037 174.791 174.700 0.090 0.000 1.000 49 T CA -0.730 61.424 62.100 0.090 0.000 0.958 49 T CB 1.109 70.003 68.868 0.044 0.000 0.944 49 T HN 0.955 nan 8.240 nan 0.000 0.442 50 G N 2.273 111.120 108.800 0.079 0.000 3.021 50 G HA2 0.708 4.668 3.960 -0.000 0.000 0.290 50 G HA3 0.708 4.668 3.960 -0.000 0.000 0.290 50 G C -1.580 173.358 174.900 0.063 0.000 1.291 50 G CA -0.764 44.378 45.100 0.069 0.000 0.834 50 G HN 0.396 nan 8.290 nan 0.000 0.564 51 K N -0.458 119.981 120.400 0.065 0.000 2.259 51 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 51 K C -2.048 174.623 176.600 0.120 0.000 0.936 51 K CA -0.663 55.664 56.287 0.067 0.000 0.810 51 K CB 2.432 34.948 32.500 0.026 0.000 1.143 51 K HN 0.537 nan 8.250 nan 0.000 0.427 52 Y N 2.043 122.328 120.300 -0.025 0.000 2.361 52 Y HA 0.147 4.697 4.550 -0.000 0.000 0.328 52 Y C -0.351 175.527 175.900 -0.035 0.000 1.044 52 Y CA -0.503 57.577 58.100 -0.033 0.000 1.085 52 Y CB 0.990 39.426 38.460 -0.040 0.000 1.194 52 Y HN 0.719 nan 8.280 nan 0.000 0.438 53 N N 4.042 122.496 118.700 -0.410 0.000 2.721 53 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 53 N C 0.910 176.361 175.510 -0.098 0.000 1.072 53 N CA 1.780 54.676 53.050 -0.256 0.000 0.710 53 N CB -1.186 37.193 38.487 -0.181 0.000 0.993 53 N HN 1.426 nan 8.380 nan 0.000 0.547 54 G N -1.326 107.428 108.800 -0.076 0.000 2.155 54 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 54 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 54 G C -0.135 174.761 174.900 -0.007 0.000 0.983 54 G CA 0.834 45.912 45.100 -0.036 0.000 0.676 54 G HN 0.570 nan 8.290 nan 0.000 0.528 55 E N 0.607 120.818 120.200 0.018 0.000 2.171 55 E HA 0.622 4.972 4.350 -0.000 0.000 0.271 55 E C 0.253 176.880 176.600 0.044 0.000 0.916 55 E CA -0.271 56.148 56.400 0.032 0.000 0.774 55 E CB 0.900 30.627 29.700 0.046 0.000 1.128 55 E HN 0.095 nan 8.360 nan 0.000 0.403 56 T N 2.976 117.544 114.554 0.022 0.000 2.851 56 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 56 T C -0.278 174.429 174.700 0.011 0.000 0.977 56 T CA -0.278 61.834 62.100 0.020 0.000 1.126 56 T CB 0.148 69.019 68.868 0.006 0.000 0.916 56 T HN 0.372 nan 8.240 nan 0.000 0.529 57 V N 0.314 120.239 119.914 0.018 0.000 3.206 57 V HA 0.920 5.040 4.120 -0.000 0.000 0.305 57 V C -0.691 175.408 176.094 0.008 0.000 1.257 57 V CA -1.002 61.294 62.300 -0.006 0.000 1.057 57 V CB 2.316 34.129 31.823 -0.016 0.000 1.075 57 V HN 0.748 nan 8.190 nan 0.000 0.443 58 S N 1.032 116.730 115.700 -0.004 0.000 2.570 58 S HA 0.833 5.303 4.470 -0.000 0.000 0.286 58 S C -0.818 173.809 174.600 0.046 0.000 1.099 58 S CA -0.596 57.623 58.200 0.032 0.000 0.913 58 S CB 1.676 64.886 63.200 0.017 0.000 1.085 58 S HN 0.762 nan 8.310 nan 0.000 0.480 59 I N 1.875 122.507 120.570 0.103 0.000 2.410 59 I HA 0.646 4.816 4.170 -0.000 0.000 0.286 59 I C -0.174 176.036 176.117 0.154 0.000 1.009 59 I CA -0.550 60.821 61.300 0.118 0.000 1.111 59 I CB 1.483 39.557 38.000 0.123 0.000 1.262 59 I HN 0.690 nan 8.210 nan 0.000 0.443 60 A N 4.120 127.013 122.820 0.121 0.000 2.380 60 A HA 0.831 5.151 4.320 -0.000 0.000 0.315 60 A C -0.350 177.290 177.584 0.094 0.000 1.101 60 A CA -0.531 51.572 52.037 0.110 0.000 0.771 60 A CB 1.453 20.506 19.000 0.090 0.000 1.287 60 A HN 0.569 nan 8.150 nan 0.000 0.436 61 T N 1.745 116.369 114.554 0.117 0.000 2.799 61 T HA 0.399 4.749 4.350 -0.000 0.000 0.286 61 T C 0.753 175.582 174.700 0.216 0.000 0.973 61 T CA -0.037 62.131 62.100 0.114 0.000 1.035 61 T CB 0.195 69.168 68.868 0.176 0.000 0.932 61 T HN 0.764 nan 8.240 nan 0.000 0.469 62 H N 1.066 120.236 119.070 0.166 0.000 2.893 62 H HA 0.449 5.005 4.556 -0.000 0.000 0.270 62 H C 0.917 176.373 175.328 0.213 0.000 1.095 62 H CA -0.388 55.709 56.048 0.082 0.000 1.186 62 H CB 0.062 29.799 29.762 -0.042 0.000 1.562 62 H HN 0.868 nan 8.280 nan 0.000 0.536 63 G N 1.858 110.891 108.800 0.389 0.000 2.749 63 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 63 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 63 G C -0.477 174.592 174.900 0.283 0.000 1.364 63 G CA -0.046 45.236 45.100 0.303 0.000 0.888 63 G HN 0.356 nan 8.290 nan 0.000 0.566 64 I N 1.845 122.500 120.570 0.142 0.000 2.353 64 I HA 0.588 4.758 4.170 -0.000 0.000 0.293 64 I C 0.960 177.106 176.117 0.050 0.000 0.992 64 I CA 0.545 61.896 61.300 0.086 0.000 1.268 64 I CB 0.929 38.937 38.000 0.012 0.000 1.387 64 I HN 1.976 nan 8.210 nan 0.000 0.478 65 G N 3.692 112.498 108.800 0.009 0.000 2.675 65 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 65 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 65 G C 0.505 175.358 174.900 -0.079 0.000 1.215 65 G CA -0.463 44.620 45.100 -0.027 0.000 0.777 65 G HN 0.948 nan 8.290 nan 0.000 0.638 66 G N 0.700 109.444 108.800 -0.095 0.000 2.491 66 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.218 66 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.218 66 G C 0.163 174.979 174.900 -0.139 0.000 1.180 66 G CA 2.133 47.141 45.100 -0.153 0.000 0.774 66 G HN 0.710 nan 8.290 nan 0.000 0.562 67 P HA -0.097 nan 4.420 nan 0.000 0.216 67 P C 2.276 179.531 177.300 -0.075 0.000 1.150 67 P CA 1.818 64.883 63.100 -0.059 0.000 0.843 67 P CB -0.059 31.629 31.700 -0.021 0.000 0.787 68 S N -1.170 114.498 115.700 -0.053 0.000 2.345 68 S HA -0.101 4.369 4.470 -0.000 0.000 0.219 68 S C 1.854 176.375 174.600 -0.133 0.000 1.031 68 S CA 0.739 58.919 58.200 -0.033 0.000 0.984 68 S CB -0.967 62.291 63.200 0.097 0.000 0.874 68 S HN -0.008 nan 8.310 nan 0.000 0.451 69 I N 1.127 121.602 120.570 -0.159 0.000 2.493 69 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 69 I C 2.296 178.252 176.117 -0.268 0.000 1.160 69 I CA 1.105 62.246 61.300 -0.265 0.000 1.445 69 I CB -0.435 37.280 38.000 -0.476 0.000 1.086 69 I HN 0.410 nan 8.210 nan 0.000 0.433 70 A N 1.080 123.772 122.820 -0.213 0.000 1.877 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 70 A C 2.218 179.727 177.584 -0.124 0.000 1.186 70 A CA 1.607 53.552 52.037 -0.154 0.000 0.620 70 A CB -0.792 18.165 19.000 -0.072 0.000 0.822 70 A HN 0.484 nan 8.150 nan 0.000 0.443 71 I N -0.417 120.047 120.570 -0.177 0.000 2.179 71 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 71 I C 2.394 178.335 176.117 -0.293 0.000 1.088 71 I CA 1.302 62.460 61.300 -0.236 0.000 1.357 71 I CB -0.266 37.483 38.000 -0.420 0.000 1.051 71 I HN 0.170 nan 8.210 nan 0.000 0.409 72 V N 0.995 120.667 119.914 -0.404 0.000 2.287 72 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 72 V C 2.359 178.265 176.094 -0.314 0.000 1.053 72 V CA 1.760 63.809 62.300 -0.418 0.000 1.027 72 V CB -0.554 30.997 31.823 -0.453 0.000 0.646 72 V HN 0.360 nan 8.190 nan 0.000 0.447 73 L N -0.525 120.475 121.223 -0.372 0.000 2.017 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 73 L C 2.789 179.378 176.870 -0.469 0.000 1.073 73 L CA 1.519 55.984 54.840 -0.626 0.000 0.745 73 L CB -0.703 40.950 42.059 -0.677 0.000 0.894 73 L HN 0.330 nan 8.230 nan 0.000 0.432 74 E N 0.281 120.413 120.200 -0.113 0.000 2.070 74 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 74 E C 2.044 178.656 176.600 0.020 0.000 1.004 74 E CA 1.526 57.989 56.400 0.106 0.000 0.805 74 E CB -0.160 29.625 29.700 0.143 0.000 0.744 74 E HN 0.603 nan 8.360 nan 0.000 0.451 75 E N 0.491 120.664 120.200 -0.044 0.000 2.107 75 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 75 E C 2.440 179.018 176.600 -0.036 0.000 0.982 75 E CA 0.394 56.781 56.400 -0.022 0.000 0.809 75 E CB -0.098 29.588 29.700 -0.023 0.000 0.756 75 E HN 0.210 nan 8.360 nan 0.000 0.459 76 L N 0.827 122.004 121.223 -0.077 0.000 2.046 76 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 76 L C 2.650 179.500 176.870 -0.034 0.000 1.077 76 L CA 1.087 55.910 54.840 -0.029 0.000 0.747 76 L CB -0.536 41.557 42.059 0.057 0.000 0.896 76 L HN 0.138 nan 8.230 nan 0.000 0.432 77 A N -0.300 122.467 122.820 -0.088 0.000 1.933 77 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 77 A C 2.256 179.857 177.584 0.028 0.000 1.175 77 A CA 1.633 53.618 52.037 -0.088 0.000 0.628 77 A CB -0.491 18.401 19.000 -0.179 0.000 0.814 77 A HN 0.365 nan 8.150 nan 0.000 0.444 78 M N -0.838 118.791 119.600 0.048 0.000 2.446 78 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 78 M C 1.004 177.321 176.300 0.029 0.000 1.066 78 M CA 0.988 56.323 55.300 0.059 0.000 1.087 78 M CB -0.200 32.434 32.600 0.057 0.000 1.406 78 M HN 0.310 nan 8.290 nan 0.000 0.459 79 L N -1.170 120.057 121.223 0.006 0.000 2.628 79 L HA 0.280 4.620 4.340 -0.000 0.000 0.229 79 L C 1.276 178.135 176.870 -0.018 0.000 1.137 79 L CA 0.115 54.952 54.840 -0.004 0.000 0.909 79 L CB 0.101 42.154 42.059 -0.010 0.000 1.137 79 L HN 0.524 nan 8.230 nan 0.000 0.470 80 G N -0.411 108.377 108.800 -0.021 0.000 2.231 80 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.206 80 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.206 80 G C 0.421 175.264 174.900 -0.096 0.000 0.996 80 G CA -0.196 44.881 45.100 -0.039 0.000 0.645 80 G HN 0.404 nan 8.290 nan 0.000 0.498 81 A N 0.865 123.597 122.820 -0.148 0.000 2.425 81 A HA 0.617 4.937 4.320 -0.000 0.000 0.249 81 A C 1.099 178.422 177.584 -0.434 0.000 1.084 81 A CA 0.920 52.756 52.037 -0.335 0.000 0.781 81 A CB 0.088 18.864 19.000 -0.374 0.000 1.019 81 A HN 1.072 nan 8.150 nan 0.000 0.490 82 N N 0.230 118.586 118.700 -0.573 0.000 1.952 82 N HA 0.086 4.826 4.740 -0.000 0.000 0.228 82 N C -1.061 174.220 175.510 -0.381 0.000 1.398 82 N CA 0.061 52.901 53.050 -0.349 0.000 0.817 82 N CB 0.763 39.224 38.487 -0.043 0.000 1.101 82 N HN 0.286 nan 8.380 nan 0.000 0.498 83 V N 1.971 121.469 119.914 -0.692 0.000 2.483 83 V HA 0.550 4.670 4.120 -0.000 0.000 0.297 83 V C -1.502 174.193 176.094 -0.666 0.000 1.027 83 V CA -0.491 61.557 62.300 -0.419 0.000 0.855 83 V CB 1.078 32.774 31.823 -0.212 0.000 0.995 83 V HN 0.060 nan 8.190 nan 0.000 0.424 84 F N 4.824 124.776 119.950 0.003 0.000 2.547 84 F HA 0.665 5.192 4.527 -0.000 0.000 0.316 84 F C -0.134 175.703 175.800 0.061 0.000 1.121 84 F CA -0.667 57.337 58.000 0.006 0.000 0.911 84 F CB 1.881 40.871 39.000 -0.016 0.000 1.179 84 F HN 0.207 nan 8.300 nan 0.000 0.443 85 I N 3.348 124.053 120.570 0.225 0.000 2.420 85 I HA 0.349 4.519 4.170 -0.000 0.000 0.282 85 I C -0.233 176.015 176.117 0.219 0.000 1.019 85 I CA -0.673 60.740 61.300 0.188 0.000 1.130 85 I CB 1.700 39.758 38.000 0.098 0.000 1.262 85 I HN 0.596 nan 8.210 nan 0.000 0.454 86 R N 5.518 126.163 120.500 0.241 0.000 2.389 86 R HA 0.188 4.528 4.340 -0.000 0.000 0.295 86 R C -1.621 174.864 176.300 0.308 0.000 1.075 86 R CA -0.057 56.196 56.100 0.256 0.000 1.005 86 R CB 0.705 31.113 30.300 0.181 0.000 0.987 86 R HN 0.487 nan 8.270 nan 0.000 0.452 87 Y N 4.117 124.499 120.300 0.136 0.000 2.363 87 Y HA 0.540 5.090 4.550 -0.000 0.000 0.325 87 Y C -0.502 175.466 175.900 0.113 0.000 0.984 87 Y CA -0.545 57.629 58.100 0.122 0.000 1.248 87 Y CB 1.305 39.827 38.460 0.104 0.000 1.116 87 Y HN 0.806 nan 8.280 nan 0.000 0.470 88 G N 2.157 110.910 108.800 -0.079 0.000 3.021 88 G HA2 0.577 4.537 3.960 -0.000 0.000 0.290 88 G HA3 0.577 4.537 3.960 -0.000 0.000 0.290 88 G C -1.180 173.631 174.900 -0.148 0.000 1.291 88 G CA -0.718 44.304 45.100 -0.130 0.000 0.834 88 G HN 0.529 nan 8.290 nan 0.000 0.564 89 T N -2.335 112.176 114.554 -0.071 0.000 2.912 89 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 89 T C -0.396 174.304 174.700 0.001 0.000 1.030 89 T CA -0.596 61.479 62.100 -0.042 0.000 1.020 89 T CB 1.990 70.837 68.868 -0.034 0.000 1.056 89 T HN 0.757 nan 8.240 nan 0.000 0.480 90 T N -0.337 114.222 114.554 0.009 0.000 2.841 90 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 90 T C -0.811 173.897 174.700 0.013 0.000 1.166 90 T CA -0.519 61.591 62.100 0.017 0.000 1.007 90 T CB 1.485 70.368 68.868 0.025 0.000 1.253 90 T HN 1.112 nan 8.240 nan 0.000 0.511 91 G N 1.207 110.014 108.800 0.010 0.000 2.502 91 G HA2 0.654 4.614 3.960 -0.000 0.000 0.311 91 G HA3 0.654 4.614 3.960 -0.000 0.000 0.311 91 G C -0.056 174.849 174.900 0.009 0.000 1.270 91 G CA -0.172 44.930 45.100 0.003 0.000 0.948 91 G HN 0.962 nan 8.290 nan 0.000 0.487 92 A N 2.089 124.897 122.820 -0.020 0.000 2.466 92 A HA 0.480 4.800 4.320 -0.000 0.000 0.238 92 A C 0.947 178.507 177.584 -0.039 0.000 1.074 92 A CA -0.150 51.852 52.037 -0.058 0.000 0.774 92 A CB 0.388 19.308 19.000 -0.133 0.000 1.015 92 A HN 0.762 nan 8.150 nan 0.000 0.498 93 L N 1.575 122.765 121.223 -0.055 0.000 2.766 93 L HA 0.183 4.523 4.340 -0.000 0.000 0.242 93 L C -0.206 176.607 176.870 -0.095 0.000 1.136 93 L CA 0.005 54.835 54.840 -0.017 0.000 0.933 93 L CB 0.127 42.209 42.059 0.038 0.000 1.241 93 L HN 0.617 nan 8.230 nan 0.000 0.522 94 V N -4.118 115.655 119.914 -0.236 0.000 2.680 94 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 94 V C -1.839 173.999 176.094 -0.426 0.000 1.052 94 V CA -1.605 60.469 62.300 -0.377 0.000 0.908 94 V CB 1.620 33.024 31.823 -0.698 0.000 1.001 94 V HN -0.169 nan 8.190 nan 0.000 0.431 95 P HA -0.162 nan 4.420 nan 0.000 0.218 95 P C 1.291 178.508 177.300 -0.137 0.000 1.149 95 P CA 1.655 64.668 63.100 -0.147 0.000 0.817 95 P CB -0.087 31.594 31.700 -0.032 0.000 0.785 96 Y N -0.795 119.452 120.300 -0.088 0.000 2.632 96 Y HA 0.271 4.821 4.550 -0.000 0.000 0.301 96 Y C 1.000 176.807 175.900 -0.155 0.000 1.172 96 Y CA -0.905 57.137 58.100 -0.097 0.000 1.328 96 Y CB -1.436 36.974 38.460 -0.083 0.000 1.016 96 Y HN -0.192 nan 8.280 nan 0.000 0.529 97 I N 2.655 123.020 120.570 -0.342 0.000 2.353 97 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 97 I C -0.405 175.664 176.117 -0.080 0.000 0.992 97 I CA -0.565 60.574 61.300 -0.268 0.000 1.268 97 I CB 0.752 38.459 38.000 -0.488 0.000 1.387 97 I HN 0.156 nan 8.210 nan 0.000 0.478 98 N N 6.502 125.220 118.700 0.030 0.000 2.489 98 N HA 0.437 5.177 4.740 -0.000 0.000 0.284 98 N C -0.557 174.948 175.510 -0.008 0.000 1.158 98 N CA -0.645 52.412 53.050 0.011 0.000 0.965 98 N CB 1.640 40.145 38.487 0.031 0.000 1.195 98 N HN 0.389 nan 8.380 nan 0.000 0.506 99 L N 0.615 121.820 121.223 -0.029 0.000 2.462 99 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 99 L C 1.525 178.357 176.870 -0.063 0.000 1.166 99 L CA 0.160 54.977 54.840 -0.039 0.000 0.880 99 L CB 0.002 42.047 42.059 -0.024 0.000 1.142 99 L HN 0.917 nan 8.230 nan 0.000 0.473 100 G N 1.844 110.580 108.800 -0.108 0.000 2.218 100 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 100 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 100 G C 0.193 174.866 174.900 -0.378 0.000 0.994 100 G CA -0.374 44.620 45.100 -0.177 0.000 0.637 100 G HN 0.616 nan 8.290 nan 0.000 0.505 101 E N -0.628 119.419 120.200 -0.255 0.000 2.322 101 E HA 0.632 4.982 4.350 -0.000 0.000 0.257 101 E C -0.587 175.811 176.600 -0.338 0.000 1.155 101 E CA -0.572 55.693 56.400 -0.225 0.000 0.936 101 E CB 0.685 30.461 29.700 0.126 0.000 1.130 101 E HN 0.360 nan 8.360 nan 0.000 0.465 102 Y N -0.589 119.868 120.300 0.262 0.000 2.562 102 Y HA 0.512 5.062 4.550 -0.000 0.000 0.343 102 Y C -0.070 175.959 175.900 0.215 0.000 1.025 102 Y CA -0.908 57.321 58.100 0.216 0.000 1.082 102 Y CB 1.210 39.784 38.460 0.191 0.000 1.264 102 Y HN 0.222 nan 8.280 nan 0.000 0.478 103 I N 3.231 123.980 120.570 0.299 0.000 2.418 103 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 103 I C -0.939 175.253 176.117 0.125 0.000 1.008 103 I CA -0.608 60.838 61.300 0.242 0.000 1.104 103 I CB 1.587 39.706 38.000 0.198 0.000 1.264 103 I HN 0.474 nan 8.210 nan 0.000 0.438 104 I N 6.967 127.587 120.570 0.082 0.000 2.291 104 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 104 I C -0.031 176.128 176.117 0.070 0.000 1.050 104 I CA -0.685 60.598 61.300 -0.027 0.000 1.245 104 I CB 1.251 39.142 38.000 -0.181 0.000 1.405 104 I HN 0.210 nan 8.210 nan 0.000 0.478 105 V N 5.757 125.740 119.914 0.115 0.000 2.479 105 V HA 0.002 4.122 4.120 -0.000 0.000 0.281 105 V C 1.378 177.548 176.094 0.127 0.000 1.031 105 V CA 0.226 62.637 62.300 0.185 0.000 1.038 105 V CB 0.736 32.751 31.823 0.321 0.000 0.981 105 V HN 0.903 nan 8.190 nan 0.000 0.478 106 T N 0.491 115.115 114.554 0.117 0.000 3.040 106 T HA 0.511 4.861 4.350 -0.000 0.000 0.250 106 T C 0.635 175.364 174.700 0.048 0.000 1.058 106 T CA 0.371 62.501 62.100 0.050 0.000 0.988 106 T CB 0.482 69.397 68.868 0.079 0.000 0.993 106 T HN 1.176 nan 8.240 nan 0.000 0.519 107 G N -0.108 108.796 108.800 0.173 0.000 2.387 107 G HA2 0.581 4.541 3.960 -0.000 0.000 0.294 107 G HA3 0.581 4.541 3.960 -0.000 0.000 0.294 107 G C -2.054 173.068 174.900 0.371 0.000 1.509 107 G CA -0.412 44.833 45.100 0.242 0.000 0.806 107 G HN 0.618 nan 8.290 nan 0.000 0.546 108 A N 0.231 123.289 122.820 0.397 0.000 2.359 108 A HA 0.868 5.188 4.320 -0.000 0.000 0.303 108 A C 0.047 177.814 177.584 0.305 0.000 1.066 108 A CA -0.337 51.876 52.037 0.292 0.000 0.730 108 A CB 1.613 20.721 19.000 0.180 0.000 1.211 108 A HN 1.252 nan 8.150 nan 0.000 0.439 109 S N 0.834 116.693 115.700 0.266 0.000 2.610 109 S HA 0.779 5.249 4.470 -0.000 0.000 0.273 109 S C -0.769 174.043 174.600 0.354 0.000 1.274 109 S CA -0.093 58.275 58.200 0.279 0.000 1.023 109 S CB 0.600 63.980 63.200 0.300 0.000 0.962 109 S HN 1.042 nan 8.310 nan 0.000 0.523 110 Y N -0.923 119.446 120.300 0.115 0.000 2.641 110 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 110 Y C -1.187 174.761 175.900 0.081 0.000 1.174 110 Y CA -1.345 56.790 58.100 0.058 0.000 1.057 110 Y CB 0.486 38.805 38.460 -0.235 0.000 1.322 110 Y HN 0.394 nan 8.280 nan 0.000 0.457 111 N N 3.071 121.916 118.700 0.242 0.000 2.499 111 N HA 0.137 4.877 4.740 -0.000 0.000 0.281 111 N C -0.489 175.081 175.510 0.100 0.000 1.098 111 N CA -0.484 52.651 53.050 0.142 0.000 0.979 111 N CB 1.546 40.188 38.487 0.258 0.000 1.121 111 N HN 0.872 nan 8.380 nan 0.000 0.466 112 Q N 0.738 120.535 119.800 -0.005 0.000 2.584 112 Q HA 0.440 4.780 4.340 -0.000 0.000 0.218 112 Q C 0.523 176.633 176.000 0.185 0.000 1.079 112 Q CA -0.382 55.466 55.803 0.076 0.000 1.008 112 Q CB 0.405 29.152 28.738 0.016 0.000 1.267 112 Q HN 0.680 nan 8.270 nan 0.000 0.586 113 G N -0.939 108.015 108.800 0.257 0.000 2.500 113 G HA2 0.183 4.143 3.960 -0.000 0.000 0.209 113 G HA3 0.183 4.143 3.960 -0.000 0.000 0.209 113 G C 0.466 175.587 174.900 0.369 0.000 1.283 113 G CA -0.043 45.205 45.100 0.246 0.000 0.960 113 G HN 1.576 nan 8.290 nan 0.000 0.528 114 G N -0.478 108.484 108.800 0.269 0.000 2.698 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.346 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.346 114 G C 1.708 176.750 174.900 0.237 0.000 1.287 114 G CA 2.359 47.603 45.100 0.239 0.000 0.990 114 G HN 2.131 nan 8.290 nan 0.000 0.545 115 L N -0.439 120.872 121.223 0.146 0.000 2.043 115 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 115 L C 2.900 179.794 176.870 0.041 0.000 1.075 115 L CA 2.761 57.607 54.840 0.010 0.000 0.752 115 L CB -0.348 41.611 42.059 -0.166 0.000 0.891 115 L HN 0.481 nan 8.230 nan 0.000 0.432 116 F N -1.436 118.613 119.950 0.165 0.000 2.186 116 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 116 F C 2.338 178.269 175.800 0.219 0.000 1.090 116 F CA 1.566 59.666 58.000 0.165 0.000 1.307 116 F CB -0.910 38.179 39.000 0.148 0.000 1.019 116 F HN 0.144 nan 8.300 nan 0.000 0.489 117 Y N 1.225 121.695 120.300 0.283 0.000 2.242 117 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 117 Y C 2.240 178.198 175.900 0.098 0.000 1.137 117 Y CA 1.448 59.652 58.100 0.174 0.000 1.181 117 Y CB -0.669 37.874 38.460 0.138 0.000 0.989 117 Y HN 0.119 nan 8.280 nan 0.000 0.527 118 Q N -1.561 118.214 119.800 -0.041 0.000 2.119 118 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 118 Q C 1.786 177.630 176.000 -0.260 0.000 0.972 118 Q CA 1.760 57.415 55.803 -0.246 0.000 0.847 118 Q CB -0.269 28.337 28.738 -0.219 0.000 0.903 118 Q HN 0.551 nan 8.270 nan 0.000 0.433 119 Y N 0.042 120.277 120.300 -0.108 0.000 2.269 119 Y HA -0.031 4.519 4.550 -0.000 0.000 0.294 119 Y C 1.898 177.753 175.900 -0.075 0.000 1.120 119 Y CA 0.760 58.797 58.100 -0.105 0.000 1.159 119 Y CB 0.165 38.548 38.460 -0.130 0.000 1.024 119 Y HN 0.003 nan 8.280 nan 0.000 0.532 120 L N -0.906 120.405 121.223 0.148 0.000 2.418 120 L HA -0.009 4.331 4.340 -0.000 0.000 0.218 120 L C 0.893 177.786 176.870 0.038 0.000 1.125 120 L CA 0.720 55.628 54.840 0.112 0.000 0.835 120 L CB -0.184 41.989 42.059 0.190 0.000 0.953 120 L HN 0.193 nan 8.230 nan 0.000 0.454 121 R N -0.309 120.144 120.500 -0.079 0.000 3.840 121 R HA -0.180 4.160 4.340 -0.000 0.000 0.464 121 R C -0.364 175.912 176.300 -0.039 0.000 0.986 121 R CA 1.223 57.211 56.100 -0.186 0.000 1.305 121 R CB -1.808 28.436 30.300 -0.094 0.000 1.950 121 R HN 0.649 nan 8.270 nan 0.000 0.526 122 D N -2.053 118.447 120.400 0.167 0.000 2.851 122 D HA 0.098 4.738 4.640 -0.000 0.000 0.339 122 D C -0.587 175.922 176.300 0.347 0.000 1.347 122 D CA -0.880 53.318 54.000 0.329 0.000 0.888 122 D CB -0.219 40.691 40.800 0.183 0.000 1.431 122 D HN -0.128 nan 8.370 nan 0.000 0.509 123 N N -0.541 118.299 118.700 0.233 0.000 2.295 123 N HA 0.361 5.101 4.740 -0.000 0.000 0.221 123 N C -0.090 175.497 175.510 0.128 0.000 1.129 123 N CA -0.073 53.082 53.050 0.175 0.000 0.836 123 N CB 0.543 39.082 38.487 0.087 0.000 1.040 123 N HN 0.553 nan 8.380 nan 0.000 0.494 124 A N 0.302 123.203 122.820 0.134 0.000 2.498 124 A HA 0.093 4.413 4.320 -0.000 0.000 0.239 124 A C 0.509 178.164 177.584 0.119 0.000 1.068 124 A CA -0.059 52.038 52.037 0.101 0.000 0.766 124 A CB 0.188 19.246 19.000 0.096 0.000 1.003 124 A HN 0.412 nan 8.150 nan 0.000 0.497 125 C N 4.021 123.363 119.300 0.071 0.000 2.210 125 C HA 0.339 4.799 4.460 -0.000 0.000 0.377 125 C C 0.691 175.754 174.990 0.123 0.000 1.037 125 C CA -0.640 58.419 59.018 0.068 0.000 1.405 125 C CB -2.033 25.684 27.740 -0.038 0.000 1.802 125 C HN 0.573 nan 8.230 nan 0.000 0.495 126 V N 3.692 123.722 119.914 0.194 0.000 2.637 126 V HA 0.238 4.358 4.120 -0.000 0.000 0.296 126 V C 1.046 177.251 176.094 0.185 0.000 1.046 126 V CA -0.090 62.307 62.300 0.162 0.000 1.066 126 V CB 0.754 32.671 31.823 0.157 0.000 0.968 126 V HN 0.893 nan 8.190 nan 0.000 0.483 127 A N 4.325 127.222 122.820 0.129 0.000 2.537 127 A HA 0.203 4.523 4.320 -0.000 0.000 0.260 127 A C 0.757 178.437 177.584 0.160 0.000 1.082 127 A CA 0.472 52.587 52.037 0.129 0.000 0.765 127 A CB -0.032 19.015 19.000 0.077 0.000 1.019 127 A HN 0.840 nan 8.150 nan 0.000 0.507 128 S N 2.828 118.665 115.700 0.228 0.000 2.695 128 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 128 S C 0.208 174.983 174.600 0.291 0.000 1.203 128 S CA 0.062 58.434 58.200 0.287 0.000 1.061 128 S CB -0.601 62.800 63.200 0.335 0.000 1.152 128 S HN 1.091 nan 8.310 nan 0.000 0.495 129 T N 2.562 117.172 114.554 0.092 0.000 2.906 129 T HA 0.718 5.067 4.350 -0.000 0.000 0.295 129 T C -3.146 171.216 174.700 -0.564 0.000 1.061 129 T CA -2.004 59.967 62.100 -0.214 0.000 1.000 129 T CB 1.939 70.755 68.868 -0.086 0.000 1.103 129 T HN 0.306 nan 8.240 nan 0.000 0.486 130 P HA 0.300 nan 4.420 nan 0.000 0.279 130 P C -0.778 176.377 177.300 -0.241 0.000 1.276 130 P CA -0.317 62.321 63.100 -0.770 0.000 0.801 130 P CB 0.534 31.743 31.700 -0.819 0.000 1.127 131 D N -0.575 119.770 120.400 -0.092 0.000 2.417 131 D HA -0.024 4.616 4.640 -0.000 0.000 0.250 131 D C 0.994 177.316 176.300 0.037 0.000 1.166 131 D CA -0.150 53.858 54.000 0.014 0.000 0.881 131 D CB -0.083 40.744 40.800 0.045 0.000 1.164 131 D HN 0.168 nan 8.370 nan 0.000 0.467 132 F N 3.376 123.291 119.950 -0.059 0.000 2.043 132 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 132 F C 1.859 177.639 175.800 -0.033 0.000 1.121 132 F CA 1.775 59.747 58.000 -0.047 0.000 1.199 132 F CB -0.114 38.867 39.000 -0.032 0.000 0.968 132 F HN 0.573 nan 8.300 nan 0.000 0.478 133 E N -0.186 120.019 120.200 0.007 0.000 2.038 133 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 133 E C 2.132 178.660 176.600 -0.121 0.000 1.000 133 E CA 1.473 57.820 56.400 -0.088 0.000 0.803 133 E CB -0.553 29.164 29.700 0.028 0.000 0.750 133 E HN 0.359 nan 8.360 nan 0.000 0.448 134 L N 0.973 122.159 121.223 -0.062 0.000 2.079 134 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 134 L C 2.217 179.032 176.870 -0.091 0.000 1.081 134 L CA 1.821 56.629 54.840 -0.054 0.000 0.752 134 L CB -0.565 41.488 42.059 -0.010 0.000 0.896 134 L HN 0.065 nan 8.230 nan 0.000 0.433 135 T N -0.413 114.062 114.554 -0.132 0.000 2.777 135 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 135 T C 1.727 176.303 174.700 -0.207 0.000 1.040 135 T CA 1.405 63.411 62.100 -0.157 0.000 1.141 135 T CB -0.298 68.470 68.868 -0.166 0.000 0.868 135 T HN 0.346 nan 8.240 nan 0.000 0.444 136 N N 1.077 119.601 118.700 -0.292 0.000 2.223 136 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 136 N C 1.827 177.233 175.510 -0.172 0.000 1.016 136 N CA 0.850 53.736 53.050 -0.274 0.000 0.863 136 N CB -0.098 38.165 38.487 -0.373 0.000 0.983 136 N HN 0.432 nan 8.380 nan 0.000 0.429 137 K N 0.614 120.931 120.400 -0.138 0.000 2.097 137 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 137 K C 2.062 178.619 176.600 -0.073 0.000 1.050 137 K CA 0.561 56.795 56.287 -0.088 0.000 0.938 137 K CB -0.087 32.373 32.500 -0.066 0.000 0.718 137 K HN 0.152 nan 8.250 nan 0.000 0.442 138 L N 0.516 121.691 121.223 -0.080 0.000 2.056 138 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 138 L C 2.322 179.144 176.870 -0.081 0.000 1.078 138 L CA 0.813 55.633 54.840 -0.034 0.000 0.749 138 L CB -0.372 41.637 42.059 -0.083 0.000 0.901 138 L HN -0.035 nan 8.230 nan 0.000 0.433 139 V N -0.529 119.252 119.914 -0.221 0.000 2.407 139 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 139 V C 2.517 178.488 176.094 -0.205 0.000 1.055 139 V CA 2.345 64.424 62.300 -0.367 0.000 1.049 139 V CB -0.689 30.978 31.823 -0.261 0.000 0.662 139 V HN 0.501 nan 8.190 nan 0.000 0.455 140 T N -1.030 113.463 114.554 -0.101 0.000 2.777 140 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 140 T C 2.132 176.814 174.700 -0.031 0.000 1.040 140 T CA 1.766 63.839 62.100 -0.045 0.000 1.141 140 T CB -0.282 68.560 68.868 -0.043 0.000 0.868 140 T HN 0.496 nan 8.240 nan 0.000 0.444 141 S N 0.307 115.985 115.700 -0.036 0.000 2.356 141 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 141 S C 1.746 176.276 174.600 -0.117 0.000 1.032 141 S CA 1.053 59.212 58.200 -0.069 0.000 1.005 141 S CB -0.534 62.621 63.200 -0.075 0.000 0.867 141 S HN 0.386 nan 8.310 nan 0.000 0.449 142 F N 2.325 122.139 119.950 -0.226 0.000 2.113 142 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 142 F C 3.018 178.802 175.800 -0.027 0.000 1.103 142 F CA 1.495 59.373 58.000 -0.204 0.000 1.248 142 F CB -0.921 37.852 39.000 -0.379 0.000 0.999 142 F HN 0.363 nan 8.300 nan 0.000 0.475 143 S N -0.077 115.740 115.700 0.194 0.000 2.382 143 S HA -0.270 4.200 4.470 -0.000 0.000 0.228 143 S C 2.045 176.708 174.600 0.106 0.000 1.027 143 S CA 1.356 59.713 58.200 0.262 0.000 0.991 143 S CB -0.746 62.610 63.200 0.260 0.000 0.823 143 S HN 0.447 nan 8.310 nan 0.000 0.469 144 K N 1.321 121.743 120.400 0.037 0.000 2.147 144 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 144 K C 1.952 178.541 176.600 -0.018 0.000 1.049 144 K CA 0.904 57.191 56.287 0.000 0.000 0.936 144 K CB -0.074 32.411 32.500 -0.026 0.000 0.722 144 K HN 0.310 nan 8.250 nan 0.000 0.446 145 R N 0.695 121.167 120.500 -0.047 0.000 2.356 145 R HA 0.116 4.456 4.340 -0.000 0.000 0.234 145 R C -0.388 175.905 176.300 -0.011 0.000 0.929 145 R CA -0.017 56.043 56.100 -0.067 0.000 1.084 145 R CB 0.076 30.272 30.300 -0.174 0.000 1.105 145 R HN 0.281 nan 8.270 nan 0.000 0.515 146 N N 1.053 119.776 118.700 0.038 0.000 2.725 146 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 146 N C -0.877 174.698 175.510 0.108 0.000 1.031 146 N CA 0.981 54.071 53.050 0.067 0.000 0.720 146 N CB -1.141 37.370 38.487 0.040 0.000 0.930 146 N HN 0.293 nan 8.380 nan 0.000 0.543 147 L N -0.240 121.090 121.223 0.179 0.000 2.334 147 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 147 L C 0.847 177.937 176.870 0.367 0.000 1.036 147 L CA -0.919 54.099 54.840 0.297 0.000 0.807 147 L CB 1.251 43.476 42.059 0.276 0.000 1.231 147 L HN -0.138 nan 8.230 nan 0.000 0.438 148 K N 2.867 123.473 120.400 0.343 0.000 2.273 148 K HA 0.298 4.618 4.320 -0.000 0.000 0.287 148 K C -1.208 175.520 176.600 0.214 0.000 1.089 148 K CA -0.068 56.292 56.287 0.122 0.000 0.909 148 K CB 0.014 32.558 32.500 0.074 0.000 1.123 148 K HN 0.358 nan 8.250 nan 0.000 0.473 149 Y N 1.547 121.838 120.300 -0.016 0.000 2.576 149 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 149 Y C -1.390 174.308 175.900 -0.336 0.000 1.018 149 Y CA -1.449 56.638 58.100 -0.021 0.000 1.050 149 Y CB 0.969 39.423 38.460 -0.009 0.000 1.280 149 Y HN 0.332 nan 8.280 nan 0.000 0.474 150 Y N 0.550 121.000 120.300 0.250 0.000 2.499 150 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 150 Y C -0.847 175.203 175.900 0.250 0.000 0.987 150 Y CA -1.411 56.801 58.100 0.187 0.000 1.044 150 Y CB 2.418 40.986 38.460 0.179 0.000 1.245 150 Y HN 0.558 nan 8.280 nan 0.000 0.461 151 V N 2.233 122.355 119.914 0.347 0.000 2.459 151 V HA 0.942 5.062 4.120 -0.000 0.000 0.295 151 V C 0.117 176.337 176.094 0.211 0.000 1.029 151 V CA -0.164 62.282 62.300 0.243 0.000 0.874 151 V CB 1.042 32.983 31.823 0.197 0.000 0.985 151 V HN 0.979 nan 8.190 nan 0.000 0.438 152 G N 3.739 112.645 108.800 0.176 0.000 2.342 152 G HA2 0.282 4.242 3.960 -0.000 0.000 0.297 152 G HA3 0.282 4.242 3.960 -0.000 0.000 0.297 152 G C -1.667 173.324 174.900 0.152 0.000 1.313 152 G CA -0.856 44.339 45.100 0.159 0.000 0.830 152 G HN 0.466 nan 8.290 nan 0.000 0.506 153 N N -0.665 118.123 118.700 0.147 0.000 2.493 153 N HA 0.652 5.392 4.740 -0.000 0.000 0.275 153 N C 0.133 175.734 175.510 0.153 0.000 1.186 153 N CA -0.089 53.059 53.050 0.162 0.000 0.978 153 N CB 1.831 40.412 38.487 0.157 0.000 1.184 153 N HN 1.084 nan 8.380 nan 0.000 0.487 154 V N -1.841 118.168 119.914 0.158 0.000 2.962 154 V HA 0.625 4.745 4.120 -0.000 0.000 0.313 154 V C -0.919 175.242 176.094 0.111 0.000 1.099 154 V CA -1.106 61.263 62.300 0.115 0.000 0.971 154 V CB 1.796 33.663 31.823 0.072 0.000 1.028 154 V HN 0.446 nan 8.190 nan 0.000 0.430 155 F N 2.544 122.406 119.950 -0.147 0.000 2.410 155 F HA 0.730 5.257 4.527 -0.000 0.000 0.349 155 F C 0.410 176.039 175.800 -0.284 0.000 1.117 155 F CA -0.596 57.183 58.000 -0.367 0.000 1.104 155 F CB 1.330 39.801 39.000 -0.882 0.000 1.122 155 F HN 0.598 nan 8.300 nan 0.000 0.483 156 S N 4.890 120.169 115.700 -0.702 0.000 2.473 156 S HA 0.217 4.687 4.470 -0.000 0.000 0.312 156 S C -0.012 173.913 174.600 -1.125 0.000 1.087 156 S CA -0.432 57.364 58.200 -0.674 0.000 1.077 156 S CB 0.232 63.264 63.200 -0.280 0.000 1.065 156 S HN 0.740 nan 8.310 nan 0.000 0.510 157 S N 1.870 116.812 115.700 -1.262 0.000 2.584 157 S HA 0.227 4.697 4.470 -0.000 0.000 0.273 157 S C 0.412 174.841 174.600 -0.286 0.000 1.311 157 S CA -0.551 57.108 58.200 -0.902 0.000 1.034 157 S CB 0.576 63.472 63.200 -0.508 0.000 0.939 157 S HN 0.613 nan 8.310 nan 0.000 0.513 158 D N 1.872 122.229 120.400 -0.072 0.000 2.423 158 D HA 0.233 4.873 4.640 -0.000 0.000 0.208 158 D C 0.046 176.390 176.300 0.073 0.000 1.068 158 D CA 0.302 54.317 54.000 0.026 0.000 0.860 158 D CB 0.554 41.410 40.800 0.092 0.000 0.992 158 D HN 0.525 nan 8.370 nan 0.000 0.504 159 A N 0.601 123.476 122.820 0.092 0.000 2.536 159 A HA 0.278 4.598 4.320 -0.000 0.000 0.329 159 A C 0.318 177.951 177.584 0.082 0.000 1.321 159 A CA -0.641 51.470 52.037 0.123 0.000 0.804 159 A CB -0.190 18.897 19.000 0.144 0.000 1.126 159 A HN 0.001 nan 8.150 nan 0.000 0.480 160 F N 1.583 121.478 119.950 -0.092 0.000 2.120 160 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 160 F C 1.112 176.659 175.800 -0.422 0.000 1.095 160 F CA 2.363 60.189 58.000 -0.289 0.000 1.249 160 F CB 0.044 38.821 39.000 -0.372 0.000 0.995 160 F HN 0.687 nan 8.300 nan 0.000 0.480 161 Y N -0.423 119.981 120.300 0.174 0.000 2.458 161 Y HA 0.464 5.014 4.550 0.000 0.000 0.256 161 Y C 1.036 176.946 175.900 0.017 0.000 1.159 161 Y CA -0.252 57.895 58.100 0.079 0.000 1.261 161 Y CB -0.505 38.040 38.460 0.142 0.000 1.119 161 Y HN -0.001 nan 8.280 nan 0.000 0.524 162 A N 1.419 124.313 122.820 0.124 0.000 2.511 162 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 162 A C 0.537 178.156 177.584 0.059 0.000 1.069 162 A CA 0.276 52.378 52.037 0.109 0.000 0.763 162 A CB -0.294 18.784 19.000 0.130 0.000 1.001 162 A HN 0.471 nan 8.150 nan 0.000 0.498 163 E N 1.368 121.610 120.200 0.070 0.000 2.331 163 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 163 E C -0.613 176.038 176.600 0.084 0.000 1.036 163 E CA -0.145 56.285 56.400 0.050 0.000 0.864 163 E CB 0.850 30.580 29.700 0.049 0.000 1.035 163 E HN 0.698 nan 8.360 nan 0.000 0.408 164 D N 0.787 121.243 120.400 0.093 0.000 2.354 164 D HA 0.323 4.963 4.640 -0.000 0.000 0.230 164 D C 0.733 177.116 176.300 0.138 0.000 1.361 164 D CA 0.382 54.476 54.000 0.156 0.000 0.992 164 D CB 0.579 41.574 40.800 0.326 0.000 1.409 164 D HN 0.498 nan 8.370 nan 0.000 0.573 165 E N 1.900 122.148 120.200 0.081 0.000 2.401 165 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 165 E C 1.167 177.805 176.600 0.063 0.000 1.023 165 E CA 1.826 58.262 56.400 0.060 0.000 0.859 165 E CB -0.494 29.226 29.700 0.033 0.000 0.780 165 E HN 0.641 nan 8.360 nan 0.000 0.523 166 E N -1.146 119.093 120.200 0.066 0.000 2.693 166 E HA 0.506 4.856 4.350 -0.000 0.000 0.214 166 E C 1.143 177.761 176.600 0.030 0.000 0.990 166 E CA 0.008 56.419 56.400 0.018 0.000 1.047 166 E CB -1.031 28.639 29.700 -0.051 0.000 1.039 166 E HN 0.511 nan 8.360 nan 0.000 0.475 167 F N 0.932 120.878 119.950 -0.007 0.000 2.024 167 F HA -0.310 4.217 4.527 -0.000 0.000 0.296 167 F C 2.278 178.132 175.800 0.091 0.000 1.137 167 F CA 2.922 60.968 58.000 0.078 0.000 1.200 167 F CB -0.492 38.584 39.000 0.125 0.000 0.954 167 F HN 0.154 nan 8.300 nan 0.000 0.497 168 V N 0.835 120.901 119.914 0.253 0.000 2.252 168 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 168 V C 2.564 178.646 176.094 -0.021 0.000 1.056 168 V CA 2.398 64.771 62.300 0.123 0.000 1.022 168 V CB -0.908 30.997 31.823 0.136 0.000 0.641 168 V HN 0.329 nan 8.190 nan 0.000 0.445 169 K N 0.823 121.197 120.400 -0.042 0.000 2.026 169 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 169 K C 2.228 178.717 176.600 -0.184 0.000 1.048 169 K CA 2.131 58.366 56.287 -0.087 0.000 0.929 169 K CB -0.395 32.060 32.500 -0.074 0.000 0.713 169 K HN 0.503 nan 8.250 nan 0.000 0.439 170 K N -0.417 119.804 120.400 -0.299 0.000 1.987 170 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 170 K C 2.173 178.381 176.600 -0.653 0.000 1.051 170 K CA 2.281 58.239 56.287 -0.548 0.000 0.942 170 K CB -0.448 31.579 32.500 -0.787 0.000 0.722 170 K HN 0.232 nan 8.250 nan 0.000 0.444 171 W N 0.933 121.979 121.300 -0.423 0.000 2.436 171 W HA -0.109 4.551 4.660 -0.000 0.000 0.284 171 W C 2.678 179.063 176.519 -0.223 0.000 1.225 171 W CA 0.964 58.061 57.345 -0.413 0.000 1.271 171 W CB -0.219 28.869 29.460 -0.620 0.000 1.114 171 W HN 0.306 nan 8.180 nan 0.000 0.559 172 S N -0.252 115.442 115.700 -0.010 0.000 2.387 172 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 172 S C 1.877 176.465 174.600 -0.019 0.000 1.026 172 S CA 1.248 59.451 58.200 0.005 0.000 0.972 172 S CB -1.075 62.120 63.200 -0.009 0.000 0.814 172 S HN 0.202 nan 8.310 nan 0.000 0.477 173 S N 1.471 117.126 115.700 -0.075 0.000 2.515 173 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 173 S C 1.629 176.183 174.600 -0.077 0.000 0.987 173 S CA 0.076 58.230 58.200 -0.078 0.000 0.936 173 S CB -0.435 62.695 63.200 -0.115 0.000 0.766 173 S HN 0.556 nan 8.310 nan 0.000 0.528 174 R N 0.534 120.985 120.500 -0.082 0.000 2.334 174 R HA 0.304 4.644 4.340 -0.000 0.000 0.220 174 R C 1.377 177.696 176.300 0.033 0.000 0.917 174 R CA 0.419 56.488 56.100 -0.052 0.000 1.073 174 R CB 0.007 30.248 30.300 -0.098 0.000 1.056 174 R HN 0.585 nan 8.270 nan 0.000 0.506 175 G N 0.566 109.392 108.800 0.043 0.000 2.175 175 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 175 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 175 G C -0.314 174.647 174.900 0.102 0.000 0.982 175 G CA -0.476 44.667 45.100 0.071 0.000 0.641 175 G HN 0.297 nan 8.290 nan 0.000 0.527 176 N N 0.392 119.165 118.700 0.121 0.000 2.456 176 N HA 0.563 5.303 4.740 -0.000 0.000 0.288 176 N C 1.446 177.012 175.510 0.094 0.000 1.059 176 N CA 0.164 53.295 53.050 0.135 0.000 0.946 176 N CB 1.297 39.896 38.487 0.188 0.000 1.150 176 N HN 0.496 nan 8.380 nan 0.000 0.479 177 I N -2.222 118.396 120.570 0.079 0.000 4.018 177 I HA 0.525 4.695 4.170 -0.000 0.000 0.337 177 I C 0.293 176.412 176.117 0.003 0.000 1.327 177 I CA -0.230 61.082 61.300 0.020 0.000 1.100 177 I CB 0.398 38.412 38.000 0.024 0.000 1.025 177 I HN 0.290 nan 8.210 nan 0.000 0.396 178 A N 0.542 123.391 122.820 0.050 0.000 2.601 178 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 178 A C -1.613 176.009 177.584 0.063 0.000 1.075 178 A CA -0.476 51.589 52.037 0.046 0.000 0.671 178 A CB 1.952 20.975 19.000 0.039 0.000 1.277 178 A HN 0.062 nan 8.150 nan 0.000 0.417 179 V N 0.899 120.847 119.914 0.056 0.000 2.709 179 V HA 0.842 4.962 4.120 -0.000 0.000 0.308 179 V C -0.668 175.401 176.094 -0.043 0.000 1.062 179 V CA 0.174 62.486 62.300 0.020 0.000 0.901 179 V CB 1.634 33.559 31.823 0.171 0.000 1.003 179 V HN 1.457 nan 8.190 nan 0.000 0.425 180 E N 5.491 125.615 120.200 -0.126 0.000 2.350 180 E HA 0.562 4.912 4.350 -0.000 0.000 0.243 180 E C -0.419 176.070 176.600 -0.186 0.000 0.959 180 E CA -0.613 55.727 56.400 -0.100 0.000 0.883 180 E CB 1.326 30.993 29.700 -0.055 0.000 1.820 180 E HN 0.414 nan 8.360 nan 0.000 0.441 181 M N -0.833 118.685 119.600 -0.136 0.000 2.268 181 M HA 0.330 4.810 4.480 -0.000 0.000 0.355 181 M C 0.097 176.293 176.300 -0.174 0.000 0.938 181 M CA 0.186 55.388 55.300 -0.163 0.000 1.025 181 M CB 0.804 33.360 32.600 -0.074 0.000 1.773 181 M HN 0.425 nan 8.290 nan 0.000 0.613 182 E N -0.386 119.693 120.200 -0.202 0.000 2.485 182 E HA 0.126 4.476 4.350 -0.000 0.000 0.213 182 E C 1.586 177.964 176.600 -0.370 0.000 0.923 182 E CA 0.262 56.492 56.400 -0.283 0.000 1.054 182 E CB 0.060 29.535 29.700 -0.377 0.000 1.077 182 E HN 0.324 nan 8.360 nan 0.000 0.509 183 C N 1.216 120.269 119.300 -0.411 0.000 2.393 183 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 183 C C 2.796 177.309 174.990 -0.795 0.000 1.215 183 C CA 1.392 59.954 59.018 -0.760 0.000 1.743 183 C CB -0.965 26.388 27.740 -0.644 0.000 2.044 183 C HN 0.578 nan 8.230 nan 0.000 0.464 184 A N 0.007 122.618 122.820 -0.349 0.000 1.892 184 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 184 A C 2.178 179.700 177.584 -0.103 0.000 1.188 184 A CA 2.770 54.737 52.037 -0.117 0.000 0.631 184 A CB -1.217 17.785 19.000 0.003 0.000 0.822 184 A HN 0.606 nan 8.150 nan 0.000 0.447 185 T N 0.014 114.446 114.554 -0.203 0.000 2.674 185 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 185 T C 1.868 176.385 174.700 -0.304 0.000 1.039 185 T CA 1.516 63.398 62.100 -0.363 0.000 1.150 185 T CB -0.470 68.168 68.868 -0.383 0.000 0.864 185 T HN 0.365 nan 8.240 nan 0.000 0.427 186 L N 0.751 121.780 121.223 -0.323 0.000 1.990 186 L HA -0.044 4.296 4.340 -0.000 0.000 0.213 186 L C 2.091 178.979 176.870 0.029 0.000 1.072 186 L CA 1.804 56.513 54.840 -0.217 0.000 0.755 186 L CB -0.962 40.917 42.059 -0.301 0.000 0.889 186 L HN 0.346 nan 8.230 nan 0.000 0.432 187 F N -0.928 119.001 119.950 -0.035 0.000 2.075 187 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 187 F C 2.336 178.114 175.800 -0.036 0.000 1.113 187 F CA 1.148 59.148 58.000 -0.000 0.000 1.218 187 F CB -0.911 38.107 39.000 0.031 0.000 0.984 187 F HN 0.091 nan 8.300 nan 0.000 0.472 188 T N 0.867 115.496 114.554 0.126 0.000 2.708 188 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 188 T C 1.839 176.446 174.700 -0.155 0.000 1.037 188 T CA 1.056 63.163 62.100 0.013 0.000 1.146 188 T CB -0.544 68.348 68.868 0.041 0.000 0.865 188 T HN 0.045 nan 8.240 nan 0.000 0.435 189 L N 1.279 122.332 121.223 -0.284 0.000 2.042 189 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 189 L C 2.524 179.106 176.870 -0.479 0.000 1.076 189 L CA 1.623 56.170 54.840 -0.488 0.000 0.749 189 L CB -0.936 40.820 42.059 -0.505 0.000 0.893 189 L HN 0.121 nan 8.230 nan 0.000 0.432 190 S N -0.617 114.975 115.700 -0.180 0.000 2.370 190 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 190 S C 1.914 176.407 174.600 -0.177 0.000 1.033 190 S CA 1.135 59.295 58.200 -0.067 0.000 1.011 190 S CB -0.247 63.118 63.200 0.275 0.000 0.852 190 S HN 0.390 nan 8.310 nan 0.000 0.457 191 K N 0.940 121.282 120.400 -0.097 0.000 2.097 191 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 191 K C 2.076 178.582 176.600 -0.156 0.000 1.049 191 K CA 0.865 57.103 56.287 -0.081 0.000 0.933 191 K CB -0.766 31.719 32.500 -0.025 0.000 0.717 191 K HN 0.284 nan 8.250 nan 0.000 0.442 192 V N 1.668 121.443 119.914 -0.231 0.000 2.548 192 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 192 V C 1.976 177.864 176.094 -0.344 0.000 1.055 192 V CA 1.402 63.556 62.300 -0.243 0.000 1.065 192 V CB -0.207 31.470 31.823 -0.244 0.000 0.681 192 V HN 0.205 nan 8.190 nan 0.000 0.462 193 K N -0.188 119.842 120.400 -0.616 0.000 2.361 193 K HA 0.255 4.575 4.320 -0.000 0.000 0.194 193 K C 1.305 177.515 176.600 -0.651 0.000 1.032 193 K CA 0.789 56.581 56.287 -0.824 0.000 1.048 193 K CB 0.594 32.015 32.500 -1.798 0.000 0.842 193 K HN 0.507 nan 8.250 nan 0.000 0.526 194 G N 2.040 110.581 108.800 -0.431 0.000 2.248 194 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.263 194 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.263 194 G C -0.623 174.304 174.900 0.046 0.000 1.082 194 G CA -0.245 44.766 45.100 -0.147 0.000 0.863 194 G HN 0.059 nan 8.290 nan 0.000 0.495 195 W N -0.138 121.216 121.300 0.090 0.000 2.578 195 W HA 0.618 5.278 4.660 -0.000 0.000 0.346 195 W C 0.501 177.099 176.519 0.133 0.000 1.075 195 W CA -1.704 55.734 57.345 0.155 0.000 1.233 195 W CB 1.081 30.736 29.460 0.324 0.000 1.358 195 W HN 0.031 nan 8.180 nan 0.000 0.574 196 K N 1.943 122.550 120.400 0.344 0.000 2.264 196 K HA 0.472 4.792 4.320 -0.000 0.000 0.277 196 K C -0.242 176.508 176.600 0.250 0.000 1.067 196 K CA -0.087 56.326 56.287 0.210 0.000 0.900 196 K CB 1.115 33.681 32.500 0.110 0.000 1.124 196 K HN 0.191 nan 8.250 nan 0.000 0.469 197 S N 1.077 116.926 115.700 0.249 0.000 2.599 197 S HA 0.850 5.320 4.470 -0.000 0.000 0.294 197 S C -1.086 173.629 174.600 0.192 0.000 1.094 197 S CA -0.826 57.550 58.200 0.293 0.000 0.931 197 S CB 2.012 65.461 63.200 0.416 0.000 1.093 197 S HN 0.706 nan 8.310 nan 0.000 0.488 198 A N 0.922 123.893 122.820 0.251 0.000 2.599 198 A HA 0.898 5.218 4.320 -0.000 0.000 0.290 198 A C -1.211 176.564 177.584 0.317 0.000 1.101 198 A CA -0.729 51.427 52.037 0.200 0.000 0.674 198 A CB 1.573 20.620 19.000 0.078 0.000 1.277 198 A HN 0.607 nan 8.150 nan 0.000 0.419 199 T N 0.182 114.911 114.554 0.292 0.000 2.993 199 T HA 0.585 4.935 4.350 -0.000 0.000 0.312 199 T C -1.476 173.331 174.700 0.178 0.000 1.115 199 T CA -0.334 61.929 62.100 0.271 0.000 1.027 199 T CB 1.554 70.613 68.868 0.318 0.000 1.116 199 T HN 0.942 nan 8.240 nan 0.000 0.464 200 V N 4.130 124.160 119.914 0.193 0.000 2.638 200 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 200 V C -0.809 175.454 176.094 0.281 0.000 1.052 200 V CA -0.807 61.583 62.300 0.150 0.000 0.885 200 V CB 1.766 33.633 31.823 0.073 0.000 0.999 200 V HN 0.701 nan 8.190 nan 0.000 0.424 201 L N 4.401 125.754 121.223 0.217 0.000 2.346 201 L HA 0.696 5.036 4.340 -0.000 0.000 0.274 201 L C -0.618 176.376 176.870 0.206 0.000 1.007 201 L CA -1.008 53.931 54.840 0.165 0.000 0.818 201 L CB 2.234 44.355 42.059 0.103 0.000 1.284 201 L HN 0.317 nan 8.230 nan 0.000 0.424 202 V N 2.921 122.888 119.914 0.089 0.000 2.407 202 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 202 V C 0.212 176.292 176.094 -0.022 0.000 1.037 202 V CA -0.689 61.633 62.300 0.037 0.000 0.900 202 V CB 1.786 33.594 31.823 -0.025 0.000 0.983 202 V HN 0.422 nan 8.190 nan 0.000 0.459 203 V N 5.392 125.277 119.914 -0.049 0.000 2.397 203 V HA 0.087 4.207 4.120 -0.000 0.000 0.262 203 V C 1.288 177.362 176.094 -0.033 0.000 1.047 203 V CA 0.717 63.000 62.300 -0.029 0.000 1.003 203 V CB 0.659 32.468 31.823 -0.024 0.000 1.037 203 V HN 1.114 nan 8.190 nan 0.000 0.480 204 S N 1.877 117.571 115.700 -0.011 0.000 2.517 204 S HA 0.187 4.657 4.470 -0.000 0.000 0.214 204 S C 0.206 174.821 174.600 0.025 0.000 0.991 204 S CA -0.042 58.162 58.200 0.006 0.000 0.906 204 S CB 0.208 63.415 63.200 0.012 0.000 0.789 204 S HN 0.755 nan 8.310 nan 0.000 0.513 205 D N 0.159 120.569 120.400 0.016 0.000 2.654 205 D HA 0.351 4.991 4.640 -0.000 0.000 0.231 205 D C -2.061 174.240 176.300 0.001 0.000 1.239 205 D CA -0.421 53.592 54.000 0.022 0.000 0.790 205 D CB 1.329 42.145 40.800 0.027 0.000 1.480 205 D HN -0.026 nan 8.370 nan 0.000 0.442 206 N N 3.551 122.251 118.700 0.001 0.000 2.682 206 N HA 0.197 4.937 4.740 -0.000 0.000 0.252 206 N C 0.700 176.205 175.510 -0.007 0.000 1.081 206 N CA -0.313 52.726 53.050 -0.019 0.000 0.844 206 N CB 0.803 39.269 38.487 -0.035 0.000 1.167 206 N HN 0.529 nan 8.380 nan 0.000 0.523 207 L N 1.170 122.394 121.223 0.001 0.000 2.263 207 L HA -0.133 4.207 4.340 -0.000 0.000 0.216 207 L C 1.706 178.591 176.870 0.026 0.000 1.111 207 L CA 1.251 56.102 54.840 0.019 0.000 0.773 207 L CB -0.244 41.854 42.059 0.064 0.000 0.906 207 L HN 0.471 nan 8.230 nan 0.000 0.439 208 A N -0.579 122.243 122.820 0.004 0.000 2.337 208 A HA 0.115 4.435 4.320 -0.000 0.000 0.227 208 A C 0.694 178.274 177.584 -0.007 0.000 1.259 208 A CA 0.178 52.212 52.037 -0.004 0.000 0.870 208 A CB 0.014 18.991 19.000 -0.039 0.000 0.927 208 A HN 0.254 nan 8.150 nan 0.000 0.497 209 K N -0.321 120.079 120.400 0.001 0.000 2.865 209 K HA 0.129 4.449 4.320 -0.000 0.000 0.259 209 K C 0.033 176.650 176.600 0.028 0.000 1.236 209 K CA -0.097 56.197 56.287 0.012 0.000 1.024 209 K CB 0.783 33.285 32.500 0.003 0.000 1.344 209 K HN 0.187 nan 8.250 nan 0.000 0.558 210 G N 0.509 109.327 108.800 0.031 0.000 3.353 210 G HA2 0.250 4.210 3.960 -0.000 0.000 0.247 210 G HA3 0.250 4.210 3.960 -0.000 0.000 0.247 210 G C 0.670 175.605 174.900 0.059 0.000 1.025 210 G CA 0.394 45.518 45.100 0.040 0.000 1.863 210 G HN 0.610 nan 8.290 nan 0.000 0.635 211 G N -0.092 108.758 108.800 0.083 0.000 2.529 211 G HA2 0.178 4.138 3.960 -0.000 0.000 0.174 211 G HA3 0.178 4.138 3.960 -0.000 0.000 0.174 211 G C 0.452 175.475 174.900 0.205 0.000 1.373 211 G CA -0.353 44.820 45.100 0.122 0.000 0.820 211 G HN 0.382 nan 8.290 nan 0.000 0.962 212 I N 2.223 122.881 120.570 0.146 0.000 2.581 212 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 212 I C -0.009 176.245 176.117 0.228 0.000 1.047 212 I CA -0.711 60.660 61.300 0.119 0.000 1.374 212 I CB 0.915 38.926 38.000 0.017 0.000 1.423 212 I HN 0.315 nan 8.210 nan 0.000 0.549 213 W N 6.407 127.709 121.300 0.003 0.000 3.167 213 W HA 0.658 5.318 4.660 0.000 0.000 0.324 213 W C -2.074 174.447 176.519 0.004 0.000 1.230 213 W CA -1.046 56.301 57.345 0.004 0.000 1.184 213 W CB 1.010 30.474 29.460 0.006 0.000 1.414 213 W HN 0.314 nan 8.180 nan 0.000 0.551 214 I N 2.790 123.457 120.570 0.161 0.000 2.693 214 I HA 0.460 4.630 4.170 -0.000 0.000 0.303 214 I C 0.625 176.860 176.117 0.196 0.000 1.025 214 I CA -0.376 60.934 61.300 0.018 0.000 1.086 214 I CB 2.455 40.462 38.000 0.012 0.000 1.268 214 I HN 0.553 nan 8.210 nan 0.000 0.440 215 T N 2.632 117.253 114.554 0.113 0.000 2.828 215 T HA 0.222 4.572 4.350 -0.000 0.000 0.290 215 T C 1.099 175.876 174.700 0.128 0.000 1.019 215 T CA -0.337 61.885 62.100 0.202 0.000 1.031 215 T CB 1.067 70.022 68.868 0.145 0.000 1.001 215 T HN 0.802 nan 8.240 nan 0.000 0.531 216 K N 0.705 121.176 120.400 0.119 0.000 2.097 216 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 216 K C 1.977 178.613 176.600 0.059 0.000 1.049 216 K CA 1.740 58.073 56.287 0.078 0.000 0.933 216 K CB -0.375 32.163 32.500 0.064 0.000 0.717 216 K HN 0.890 nan 8.250 nan 0.000 0.442 217 E N 1.542 121.777 120.200 0.058 0.000 2.208 217 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 217 E C 1.467 178.093 176.600 0.042 0.000 0.988 217 E CA 0.901 57.328 56.400 0.046 0.000 0.828 217 E CB -0.010 29.716 29.700 0.042 0.000 0.763 217 E HN 0.499 nan 8.360 nan 0.000 0.478 218 E N 0.115 120.339 120.200 0.040 0.000 2.299 218 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 218 E C 1.797 178.415 176.600 0.030 0.000 0.998 218 E CA 0.322 56.738 56.400 0.027 0.000 0.851 218 E CB 0.138 29.840 29.700 0.004 0.000 0.795 218 E HN 0.210 nan 8.360 nan 0.000 0.492 219 L N 1.080 122.325 121.223 0.036 0.000 2.127 219 L HA -0.035 4.305 4.340 -0.000 0.000 0.203 219 L C 2.125 179.025 176.870 0.049 0.000 1.080 219 L CA 1.673 56.532 54.840 0.032 0.000 0.768 219 L CB -0.065 42.014 42.059 0.032 0.000 0.924 219 L HN -0.031 nan 8.230 nan 0.000 0.444 220 E N -0.559 119.672 120.200 0.051 0.000 2.204 220 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 220 E C 2.145 178.792 176.600 0.078 0.000 0.990 220 E CA 1.063 57.499 56.400 0.059 0.000 0.821 220 E CB 0.006 29.734 29.700 0.046 0.000 0.750 220 E HN 0.453 nan 8.360 nan 0.000 0.477 221 K N -0.069 120.375 120.400 0.074 0.000 2.116 221 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 221 K C 2.229 178.908 176.600 0.132 0.000 1.052 221 K CA 1.196 57.534 56.287 0.085 0.000 0.952 221 K CB -0.117 32.422 32.500 0.066 0.000 0.729 221 K HN 0.025 nan 8.250 nan 0.000 0.446 222 S N 0.047 115.825 115.700 0.130 0.000 2.368 222 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 222 S C 1.910 176.719 174.600 0.347 0.000 1.029 222 S CA 1.308 59.625 58.200 0.195 0.000 0.988 222 S CB -0.211 63.006 63.200 0.028 0.000 0.838 222 S HN 0.180 nan 8.310 nan 0.000 0.462 223 V N 2.391 122.452 119.914 0.245 0.000 2.343 223 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 223 V C 2.695 179.005 176.094 0.359 0.000 1.051 223 V CA 1.813 64.301 62.300 0.315 0.000 1.036 223 V CB -0.598 31.314 31.823 0.148 0.000 0.654 223 V HN 0.506 nan 8.190 nan 0.000 0.451 224 M N -0.417 119.311 119.600 0.212 0.000 2.132 224 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 224 M C 2.022 178.381 176.300 0.099 0.000 1.065 224 M CA 1.633 57.016 55.300 0.138 0.000 1.122 224 M CB -1.301 31.352 32.600 0.088 0.000 1.365 224 M HN 0.352 nan 8.290 nan 0.000 0.411 225 D N 0.052 120.529 120.400 0.128 0.000 2.117 225 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 225 D C 2.027 178.267 176.300 -0.100 0.000 0.987 225 D CA 1.628 55.657 54.000 0.049 0.000 0.829 225 D CB -0.533 40.343 40.800 0.127 0.000 0.961 225 D HN 0.446 nan 8.370 nan 0.000 0.460 226 G N 0.684 109.504 108.800 0.033 0.000 2.408 226 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 226 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 226 G C 1.728 176.344 174.900 -0.474 0.000 1.150 226 G CA 1.029 45.972 45.100 -0.261 0.000 0.776 226 G HN 0.379 nan 8.290 nan 0.000 0.542 227 A N 0.954 123.578 122.820 -0.328 0.000 1.940 227 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 227 A C 2.297 179.644 177.584 -0.394 0.000 1.176 227 A CA 1.989 53.745 52.037 -0.468 0.000 0.631 227 A CB -0.344 18.595 19.000 -0.102 0.000 0.814 227 A HN 0.386 nan 8.150 nan 0.000 0.446 228 K N -0.448 119.787 120.400 -0.275 0.000 2.057 228 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 228 K C 2.350 178.771 176.600 -0.299 0.000 1.049 228 K CA 1.113 57.278 56.287 -0.205 0.000 0.931 228 K CB -0.338 32.109 32.500 -0.087 0.000 0.714 228 K HN 0.443 nan 8.250 nan 0.000 0.440 229 A N 1.105 123.634 122.820 -0.484 0.000 1.902 229 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 229 A C 2.377 179.707 177.584 -0.423 0.000 1.181 229 A CA 1.416 53.078 52.037 -0.624 0.000 0.623 229 A CB -0.621 17.505 19.000 -1.457 0.000 0.818 229 A HN 0.073 nan 8.150 nan 0.000 0.443 230 V N -0.021 119.650 119.914 -0.405 0.000 2.358 230 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 230 V C 2.524 178.451 176.094 -0.278 0.000 1.047 230 V CA 1.819 63.970 62.300 -0.250 0.000 1.035 230 V CB -0.712 30.902 31.823 -0.348 0.000 0.658 230 V HN 0.560 nan 8.190 nan 0.000 0.452 231 L N -0.268 120.697 121.223 -0.429 0.000 2.141 231 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 231 L C 2.353 179.006 176.870 -0.361 0.000 1.094 231 L CA 1.319 55.785 54.840 -0.624 0.000 0.763 231 L CB -0.700 40.517 42.059 -1.403 0.000 0.908 231 L HN 0.339 nan 8.230 nan 0.000 0.437 232 D N -0.532 119.774 120.400 -0.157 0.000 2.117 232 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 232 D C 2.160 178.448 176.300 -0.019 0.000 0.987 232 D CA 1.705 55.728 54.000 0.039 0.000 0.829 232 D CB -0.192 40.599 40.800 -0.014 0.000 0.961 232 D HN 0.256 nan 8.370 nan 0.000 0.460 233 T N 0.990 115.499 114.554 -0.074 0.000 2.777 233 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 233 T C 2.118 176.788 174.700 -0.050 0.000 1.040 233 T CA 0.370 62.437 62.100 -0.054 0.000 1.141 233 T CB -0.187 68.652 68.868 -0.048 0.000 0.868 233 T HN 0.121 nan 8.240 nan 0.000 0.444 234 L N 1.472 122.648 121.223 -0.078 0.000 2.456 234 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 234 L C 2.170 179.016 176.870 -0.040 0.000 1.148 234 L CA 1.136 55.933 54.840 -0.071 0.000 0.825 234 L CB -0.436 41.559 42.059 -0.107 0.000 0.937 234 L HN 0.443 nan 8.230 nan 0.000 0.450 235 T N -5.264 109.286 114.554 -0.005 0.000 3.145 235 T HA 0.161 4.511 4.350 -0.000 0.000 0.281 235 T C 0.724 175.441 174.700 0.030 0.000 1.003 235 T CA -0.066 62.057 62.100 0.040 0.000 0.901 235 T CB 0.078 69.032 68.868 0.145 0.000 1.112 235 T HN 0.183 nan 8.240 nan 0.000 0.535 236 S N 0.000 115.705 115.700 0.008 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.200 58.200 0.000 0.000 1.107 236 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517