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 2c39_1_D DATA FIRST_RESID 1 DATA SEQUENCE MREMLQVERP KLILDDGKRT DGRKPDELRS IKIELGVLKN ADGSAIFEMG DATA SEQUENCE NTKAIAAVYG PKEMHPRHLS LPDRAVLRVR YHMTPFSTDE RKNPAPSRRE DATA SEQUENCE IELSKVIREA LESAVLVELF PRTAIDVFTE ILQADAGSRL VSLMAASLAL DATA SEQUENCE ADAGIPMRDL IAGVAVGKAD GVIILDLNET EDMWGEADMP IAMMPSLNQV DATA SEQUENCE TLFQLNGSMT PDEFRQAFDL AVKGINIIYN LEREALKSKY VEFKEEGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N -0.393 120.106 120.500 -0.001 0.000 2.204 2 R HA -0.182 4.159 4.340 0.002 0.000 0.253 2 R C 1.105 177.404 176.300 -0.003 0.000 1.172 2 R CA 1.791 57.890 56.100 -0.002 0.000 0.994 2 R CB -0.647 29.652 30.300 -0.001 0.000 0.874 2 R HN 0.481 nan 8.270 nan 0.000 0.462 3 E N 0.753 120.951 120.200 -0.003 0.000 2.209 3 E HA -0.168 4.184 4.350 0.002 0.000 0.196 3 E C 1.688 178.285 176.600 -0.005 0.000 0.993 3 E CA 1.555 57.953 56.400 -0.004 0.000 0.819 3 E CB -0.074 29.624 29.700 -0.003 0.000 0.745 3 E HN 0.579 nan 8.360 nan 0.000 0.477 4 M N -0.036 119.561 119.600 -0.006 0.000 2.337 4 M HA 0.123 4.604 4.480 0.002 0.000 0.256 4 M C 0.523 176.817 176.300 -0.010 0.000 1.075 4 M CA -0.305 54.990 55.300 -0.008 0.000 1.024 4 M CB 0.548 33.143 32.600 -0.007 0.000 1.429 4 M HN -0.082 nan 8.290 nan 0.000 0.497 5 L N 2.422 123.640 121.223 -0.008 0.000 2.462 5 L HA 0.094 4.435 4.340 0.002 0.000 0.272 5 L C 0.011 176.873 176.870 -0.013 0.000 1.166 5 L CA 0.922 55.756 54.840 -0.010 0.000 0.880 5 L CB 0.311 42.366 42.059 -0.006 0.000 1.142 5 L HN 0.217 nan 8.230 nan 0.000 0.473 6 Q N 4.902 124.690 119.800 -0.019 0.000 2.274 6 Q HA 0.396 4.738 4.340 0.002 0.000 0.268 6 Q C -0.924 175.055 176.000 -0.036 0.000 1.015 6 Q CA -0.980 54.807 55.803 -0.026 0.000 0.775 6 Q CB 1.872 30.593 28.738 -0.028 0.000 1.256 6 Q HN 0.578 nan 8.270 nan 0.000 0.442 7 V N 1.862 121.755 119.914 -0.036 0.000 2.970 7 V HA -0.191 3.930 4.120 0.002 0.000 0.277 7 V C 1.321 177.366 176.094 -0.081 0.000 1.486 7 V CA 0.767 63.039 62.300 -0.046 0.000 1.480 7 V CB 0.123 31.919 31.823 -0.044 0.000 0.866 7 V HN 0.968 nan 8.190 nan 0.000 0.512 8 E N 3.039 123.188 120.200 -0.086 0.000 2.046 8 E HA -0.118 4.233 4.350 0.002 0.000 0.190 8 E C 1.485 177.914 176.600 -0.286 0.000 0.982 8 E CA 0.575 56.895 56.400 -0.132 0.000 0.800 8 E CB 0.130 29.788 29.700 -0.071 0.000 0.756 8 E HN 0.793 nan 8.360 nan 0.000 0.449 9 R N 2.567 122.870 120.500 -0.329 0.000 2.502 9 R HA 0.013 4.354 4.340 0.002 0.000 0.292 9 R C -2.152 173.877 176.300 -0.452 0.000 0.998 9 R CA -0.955 54.795 56.100 -0.585 0.000 1.056 9 R CB 0.192 30.357 30.300 -0.224 0.000 0.939 9 R HN -0.075 nan 8.270 nan 0.000 0.411 10 P HA 0.076 nan 4.420 nan 0.000 0.272 10 P C -1.054 176.130 177.300 -0.192 0.000 1.223 10 P CA -0.175 62.721 63.100 -0.341 0.000 0.784 10 P CB 0.616 32.096 31.700 -0.366 0.000 0.923 11 K N 2.266 122.598 120.400 -0.113 0.000 2.368 11 K HA 0.155 4.476 4.320 0.002 0.000 0.282 11 K C 1.101 177.683 176.600 -0.029 0.000 1.035 11 K CA -0.068 56.186 56.287 -0.054 0.000 0.973 11 K CB 0.508 32.984 32.500 -0.039 0.000 0.957 11 K HN 0.486 nan 8.250 nan 0.000 0.474 12 L N 2.194 123.419 121.223 0.003 0.000 2.408 12 L HA 0.153 4.494 4.340 0.002 0.000 0.215 12 L C 0.575 177.460 176.870 0.025 0.000 1.081 12 L CA 0.264 55.121 54.840 0.029 0.000 0.840 12 L CB 0.263 42.359 42.059 0.063 0.000 1.002 12 L HN 0.424 nan 8.230 nan 0.000 0.468 13 I N 1.163 121.744 120.570 0.018 0.000 2.336 13 I HA 0.305 4.476 4.170 0.002 0.000 0.292 13 I C 0.140 176.261 176.117 0.007 0.000 0.991 13 I CA -0.041 61.269 61.300 0.015 0.000 1.227 13 I CB 1.244 39.254 38.000 0.018 0.000 1.366 13 I HN 0.038 nan 8.210 nan 0.000 0.466 14 L N 3.186 124.412 121.223 0.006 0.000 2.777 14 L HA 0.514 4.855 4.340 0.002 0.000 0.241 14 L C 0.165 177.036 176.870 0.002 0.000 1.854 14 L CA -0.969 53.872 54.840 0.001 0.000 2.070 14 L CB 0.294 42.352 42.059 -0.001 0.000 2.441 14 L HN 0.350 nan 8.230 nan 0.000 0.587 15 D N 0.004 120.404 120.400 -0.000 0.000 2.400 15 D HA 0.098 4.739 4.640 0.002 0.000 0.238 15 D C -0.486 175.815 176.300 0.002 0.000 1.157 15 D CA 0.400 54.400 54.000 0.000 0.000 0.889 15 D CB 0.301 41.100 40.800 -0.001 0.000 1.199 15 D HN 0.414 nan 8.370 nan 0.000 0.436 16 D N 0.780 121.181 120.400 0.002 0.000 4.111 16 D HA -0.165 4.476 4.640 0.002 0.000 0.290 16 D C 1.191 177.495 176.300 0.006 0.000 2.255 16 D CA 1.264 55.266 54.000 0.004 0.000 1.109 16 D CB -0.846 39.956 40.800 0.004 0.000 1.034 16 D HN 0.523 nan 8.370 nan 0.000 1.222 17 G N -0.509 108.295 108.800 0.007 0.000 2.586 17 G HA2 -0.128 3.833 3.960 0.002 0.000 0.215 17 G HA3 -0.128 3.833 3.960 0.002 0.000 0.215 17 G C 0.624 175.531 174.900 0.012 0.000 1.128 17 G CA 1.113 46.219 45.100 0.010 0.000 0.774 17 G HN 0.312 nan 8.290 nan 0.000 0.543 18 K N -0.375 120.032 120.400 0.010 0.000 2.102 18 K HA 0.555 4.876 4.320 0.002 0.000 0.244 18 K C 0.667 177.275 176.600 0.014 0.000 1.021 18 K CA -0.402 55.892 56.287 0.012 0.000 0.913 18 K CB 0.828 33.333 32.500 0.009 0.000 1.062 18 K HN 0.037 nan 8.250 nan 0.000 0.485 19 R N -0.708 119.803 120.500 0.017 0.000 2.944 19 R HA 0.204 4.546 4.340 0.002 0.000 0.233 19 R C 1.366 177.678 176.300 0.021 0.000 1.346 19 R CA -0.432 55.681 56.100 0.022 0.000 1.082 19 R CB 0.650 30.967 30.300 0.030 0.000 1.434 19 R HN 0.766 nan 8.270 nan 0.000 0.510 20 T N -1.060 113.510 114.554 0.027 0.000 2.803 20 T HA -0.167 4.184 4.350 0.002 0.000 0.269 20 T C 1.034 175.750 174.700 0.025 0.000 1.052 20 T CA 1.651 63.767 62.100 0.027 0.000 1.136 20 T CB -0.330 68.562 68.868 0.040 0.000 0.864 20 T HN 0.701 nan 8.240 nan 0.000 0.467 21 D N 0.908 121.325 120.400 0.028 0.000 2.358 21 D HA 0.267 4.908 4.640 0.002 0.000 0.224 21 D C 1.436 177.746 176.300 0.016 0.000 1.123 21 D CA 0.233 54.248 54.000 0.024 0.000 0.833 21 D CB -0.670 40.147 40.800 0.029 0.000 0.946 21 D HN 0.561 nan 8.370 nan 0.000 0.505 22 G N 0.670 109.479 108.800 0.014 0.000 2.148 22 G HA2 -0.321 3.640 3.960 0.002 0.000 0.254 22 G HA3 -0.321 3.640 3.960 0.002 0.000 0.254 22 G C 0.180 175.085 174.900 0.008 0.000 0.981 22 G CA -0.148 44.957 45.100 0.009 0.000 0.670 22 G HN 0.446 nan 8.290 nan 0.000 0.528 23 R N 0.191 120.699 120.500 0.014 0.000 2.486 23 R HA 0.486 4.827 4.340 0.002 0.000 0.286 23 R C 0.682 176.993 176.300 0.018 0.000 0.999 23 R CA -0.626 55.484 56.100 0.016 0.000 0.993 23 R CB 0.935 31.250 30.300 0.024 0.000 1.084 23 R HN 0.194 nan 8.270 nan 0.000 0.487 24 K N 2.205 122.616 120.400 0.018 0.000 2.180 24 K HA 0.076 4.397 4.320 0.002 0.000 0.251 24 K C -1.648 174.967 176.600 0.025 0.000 1.014 24 K CA -1.474 54.824 56.287 0.019 0.000 0.913 24 K CB 0.493 33.003 32.500 0.017 0.000 1.008 24 K HN 0.258 nan 8.250 nan 0.000 0.490 25 P HA -0.160 nan 4.420 nan 0.000 0.221 25 P C -0.149 177.169 177.300 0.031 0.000 1.145 25 P CA 1.303 64.420 63.100 0.028 0.000 0.795 25 P CB 0.125 31.840 31.700 0.025 0.000 0.775 26 D N -1.095 119.323 120.400 0.031 0.000 2.755 26 D HA 0.093 4.734 4.640 0.002 0.000 0.257 26 D C -0.285 176.042 176.300 0.045 0.000 1.291 26 D CA -0.078 53.943 54.000 0.035 0.000 0.836 26 D CB 0.094 40.911 40.800 0.029 0.000 1.059 26 D HN 0.164 nan 8.370 nan 0.000 0.486 27 E N 0.565 120.795 120.200 0.049 0.000 2.210 27 E HA 0.404 4.755 4.350 0.002 0.000 0.266 27 E C -0.191 176.456 176.600 0.079 0.000 0.883 27 E CA -0.836 55.602 56.400 0.062 0.000 0.761 27 E CB 2.729 32.454 29.700 0.042 0.000 1.156 27 E HN 0.124 nan 8.360 nan 0.000 0.412 28 L N 2.304 123.600 121.223 0.121 0.000 2.466 28 L HA 0.337 4.679 4.340 0.002 0.000 0.257 28 L C 0.969 177.914 176.870 0.125 0.000 1.189 28 L CA -0.283 54.645 54.840 0.146 0.000 0.813 28 L CB 0.345 42.542 42.059 0.231 0.000 1.118 28 L HN 0.361 nan 8.230 nan 0.000 0.471 29 R N 0.046 120.619 120.500 0.121 0.000 2.652 29 R HA 0.198 4.539 4.340 0.002 0.000 0.271 29 R C 0.049 176.420 176.300 0.118 0.000 1.129 29 R CA -0.481 55.675 56.100 0.094 0.000 1.200 29 R CB 0.626 30.981 30.300 0.091 0.000 1.146 29 R HN 0.762 nan 8.270 nan 0.000 0.581 30 S N 0.544 116.279 115.700 0.059 0.000 2.562 30 S HA 0.224 4.696 4.470 0.002 0.000 0.281 30 S C 0.198 174.863 174.600 0.108 0.000 1.333 30 S CA -0.435 57.791 58.200 0.044 0.000 1.052 30 S CB 0.284 63.471 63.200 -0.021 0.000 0.884 30 S HN 0.353 nan 8.310 nan 0.000 0.506 31 I N 1.918 122.585 120.570 0.161 0.000 2.474 31 I HA 0.513 4.684 4.170 0.002 0.000 0.294 31 I C -0.063 176.001 176.117 -0.088 0.000 1.005 31 I CA -0.504 60.827 61.300 0.051 0.000 1.113 31 I CB 1.975 40.021 38.000 0.077 0.000 1.289 31 I HN 0.708 nan 8.210 nan 0.000 0.436 32 K N 7.254 127.517 120.400 -0.229 0.000 2.507 32 K HA 0.693 5.014 4.320 0.002 0.000 0.251 32 K C -1.805 174.552 176.600 -0.405 0.000 0.943 32 K CA -0.442 55.684 56.287 -0.268 0.000 0.794 32 K CB 1.649 34.069 32.500 -0.133 0.000 1.188 32 K HN 0.548 nan 8.250 nan 0.000 0.428 33 I N 2.853 123.182 120.570 -0.402 0.000 2.545 33 I HA 0.350 4.521 4.170 0.002 0.000 0.292 33 I C -0.985 175.064 176.117 -0.113 0.000 1.040 33 I CA -0.721 60.382 61.300 -0.328 0.000 1.068 33 I CB 2.234 40.016 38.000 -0.365 0.000 1.251 33 I HN 0.681 nan 8.210 nan 0.000 0.424 34 E N 6.241 126.459 120.200 0.030 0.000 2.275 34 E HA 0.661 5.012 4.350 0.002 0.000 0.270 34 E C -2.067 174.590 176.600 0.094 0.000 0.882 34 E CA -0.588 55.907 56.400 0.158 0.000 0.758 34 E CB 1.978 31.827 29.700 0.249 0.000 1.195 34 E HN 0.425 nan 8.360 nan 0.000 0.419 35 L N 3.039 124.312 121.223 0.084 0.000 2.330 35 L HA 0.678 5.019 4.340 0.002 0.000 0.271 35 L C 0.837 177.728 176.870 0.037 0.000 1.013 35 L CA 0.385 55.257 54.840 0.053 0.000 0.816 35 L CB 1.983 44.067 42.059 0.042 0.000 1.287 35 L HN 0.870 nan 8.230 nan 0.000 0.435 36 G N 1.628 110.440 108.800 0.021 0.000 2.295 36 G HA2 -0.223 3.738 3.960 0.002 0.000 0.287 36 G HA3 -0.223 3.738 3.960 0.002 0.000 0.287 36 G C 0.606 175.511 174.900 0.007 0.000 1.055 36 G CA 0.535 45.640 45.100 0.007 0.000 0.922 36 G HN 0.565 nan 8.290 nan 0.000 0.503 37 V N -0.499 119.423 119.914 0.014 0.000 2.788 37 V HA 0.326 4.447 4.120 0.002 0.000 0.251 37 V C 1.448 177.548 176.094 0.010 0.000 1.068 37 V CA 1.172 63.480 62.300 0.014 0.000 1.090 37 V CB -0.016 31.823 31.823 0.028 0.000 0.710 37 V HN 0.433 nan 8.190 nan 0.000 0.467 38 L N 0.841 122.068 121.223 0.006 0.000 2.264 38 L HA 0.361 4.703 4.340 0.002 0.000 0.289 38 L C 1.120 177.994 176.870 0.006 0.000 1.044 38 L CA -0.527 54.318 54.840 0.009 0.000 0.807 38 L CB 1.293 43.356 42.059 0.006 0.000 1.192 38 L HN 0.014 nan 8.230 nan 0.000 0.425 39 K N 1.308 121.717 120.400 0.016 0.000 2.062 39 K HA -0.030 4.291 4.320 0.002 0.000 0.205 39 K C 1.372 177.991 176.600 0.031 0.000 1.051 39 K CA 1.272 57.569 56.287 0.017 0.000 0.941 39 K CB 0.014 32.523 32.500 0.016 0.000 0.719 39 K HN 0.454 nan 8.250 nan 0.000 0.440 40 N N 0.219 118.953 118.700 0.056 0.000 2.336 40 N HA 0.079 4.821 4.740 0.002 0.000 0.189 40 N C -0.165 175.454 175.510 0.181 0.000 1.113 40 N CA 0.162 53.272 53.050 0.099 0.000 0.858 40 N CB 0.473 39.019 38.487 0.097 0.000 0.970 40 N HN 0.069 nan 8.380 nan 0.000 0.471 41 A N 0.316 123.179 122.820 0.072 0.000 2.279 41 A HA 0.246 4.567 4.320 0.002 0.000 0.303 41 A C 0.796 178.311 177.584 -0.116 0.000 1.108 41 A CA -0.442 51.507 52.037 -0.146 0.000 0.830 41 A CB 0.945 19.714 19.000 -0.385 0.000 1.106 41 A HN -0.008 nan 8.150 nan 0.000 0.493 42 D N 0.142 120.429 120.400 -0.189 0.000 2.277 42 D HA 0.155 4.796 4.640 0.002 0.000 0.208 42 D C 0.718 176.958 176.300 -0.100 0.000 0.962 42 D CA 1.695 55.640 54.000 -0.091 0.000 0.865 42 D CB 0.391 41.156 40.800 -0.059 0.000 0.939 42 D HN 0.714 nan 8.370 nan 0.000 0.510 43 G N -0.331 108.379 108.800 -0.149 0.000 2.733 43 G HA2 0.439 4.400 3.960 0.002 0.000 0.297 43 G HA3 0.439 4.400 3.960 0.002 0.000 0.297 43 G C -1.200 173.635 174.900 -0.108 0.000 1.452 43 G CA -0.403 44.640 45.100 -0.095 0.000 0.940 43 G HN 0.036 nan 8.290 nan 0.000 0.547 44 S N -0.625 115.042 115.700 -0.055 0.000 2.579 44 S HA 0.975 5.446 4.470 0.002 0.000 0.272 44 S C -0.512 174.095 174.600 0.013 0.000 1.141 44 S CA -0.344 57.837 58.200 -0.032 0.000 0.843 44 S CB 2.141 65.321 63.200 -0.034 0.000 1.122 44 S HN 2.410 nan 8.310 nan 0.000 0.468 45 A N 1.049 123.893 122.820 0.040 0.000 2.566 45 A HA 0.747 5.068 4.320 0.002 0.000 0.297 45 A C -1.476 176.168 177.584 0.100 0.000 1.059 45 A CA -0.745 51.337 52.037 0.075 0.000 0.691 45 A CB 0.918 19.976 19.000 0.098 0.000 1.282 45 A HN 0.854 nan 8.150 nan 0.000 0.401 46 I N 1.432 122.066 120.570 0.107 0.000 2.378 46 I HA 0.478 4.649 4.170 0.002 0.000 0.291 46 I C -1.043 175.166 176.117 0.153 0.000 0.992 46 I CA -0.366 61.008 61.300 0.125 0.000 1.154 46 I CB 1.646 39.705 38.000 0.097 0.000 1.315 46 I HN 0.665 nan 8.210 nan 0.000 0.448 47 F N 5.454 125.431 119.950 0.046 0.000 2.493 47 F HA 0.452 4.980 4.527 0.002 0.000 0.329 47 F C -0.315 175.512 175.800 0.045 0.000 1.126 47 F CA -0.354 57.671 58.000 0.041 0.000 0.937 47 F CB 1.397 40.420 39.000 0.038 0.000 1.146 47 F HN 0.408 nan 8.300 nan 0.000 0.442 48 E N 6.668 126.921 120.200 0.089 0.000 2.176 48 E HA 0.363 4.714 4.350 0.002 0.000 0.267 48 E C -0.905 175.820 176.600 0.208 0.000 0.893 48 E CA -0.778 55.719 56.400 0.162 0.000 0.761 48 E CB 2.216 31.948 29.700 0.054 0.000 1.133 48 E HN 0.546 nan 8.360 nan 0.000 0.409 49 M N 2.862 122.635 119.600 0.288 0.000 2.036 49 M HA 0.247 4.728 4.480 0.002 0.000 0.337 49 M C 0.687 177.073 176.300 0.142 0.000 1.012 49 M CA -0.024 55.417 55.300 0.235 0.000 0.962 49 M CB 1.030 33.787 32.600 0.262 0.000 1.423 49 M HN 0.921 nan 8.290 nan 0.000 0.405 50 G N 3.799 112.663 108.800 0.106 0.000 2.620 50 G HA2 -0.354 3.607 3.960 0.002 0.000 0.315 50 G HA3 -0.354 3.607 3.960 0.002 0.000 0.315 50 G C 0.578 175.520 174.900 0.070 0.000 1.179 50 G CA 0.642 45.787 45.100 0.074 0.000 0.971 50 G HN 0.656 nan 8.290 nan 0.000 0.544 51 N N 1.503 120.244 118.700 0.069 0.000 2.236 51 N HA 0.227 4.968 4.740 0.002 0.000 0.196 51 N C 0.147 175.701 175.510 0.074 0.000 1.114 51 N CA 0.908 53.997 53.050 0.064 0.000 0.859 51 N CB 0.508 39.028 38.487 0.054 0.000 0.982 51 N HN 0.485 nan 8.380 nan 0.000 0.493 52 T N 1.116 115.723 114.554 0.089 0.000 2.738 52 T HA 0.489 4.840 4.350 0.002 0.000 0.298 52 T C 0.381 175.155 174.700 0.122 0.000 0.962 52 T CA -0.411 61.746 62.100 0.094 0.000 0.972 52 T CB 0.843 69.766 68.868 0.091 0.000 0.928 52 T HN 0.155 nan 8.240 nan 0.000 0.474 53 K N 1.499 121.961 120.400 0.104 0.000 2.394 53 K HA 0.847 5.169 4.320 0.002 0.000 0.260 53 K C -0.473 176.187 176.600 0.100 0.000 0.967 53 K CA -0.888 55.469 56.287 0.118 0.000 0.855 53 K CB 1.456 34.016 32.500 0.100 0.000 1.101 53 K HN 0.883 nan 8.250 nan 0.000 0.433 54 A N 2.065 124.961 122.820 0.127 0.000 2.355 54 A HA 0.888 5.209 4.320 0.002 0.000 0.324 54 A C -0.741 176.907 177.584 0.107 0.000 1.117 54 A CA -0.732 51.359 52.037 0.089 0.000 0.785 54 A CB 0.805 19.849 19.000 0.073 0.000 1.254 54 A HN 1.021 nan 8.150 nan 0.000 0.453 55 I N 1.277 121.894 120.570 0.078 0.000 2.474 55 I HA 0.723 4.895 4.170 0.002 0.000 0.294 55 I C -0.108 176.056 176.117 0.078 0.000 1.005 55 I CA -0.548 60.802 61.300 0.083 0.000 1.113 55 I CB 1.685 39.731 38.000 0.076 0.000 1.289 55 I HN 0.761 nan 8.210 nan 0.000 0.436 56 A N 6.185 129.051 122.820 0.077 0.000 2.374 56 A HA 0.900 5.221 4.320 0.002 0.000 0.305 56 A C -1.124 176.483 177.584 0.039 0.000 1.053 56 A CA -0.460 51.620 52.037 0.071 0.000 0.726 56 A CB 1.474 20.512 19.000 0.063 0.000 1.229 56 A HN 0.863 nan 8.150 nan 0.000 0.431 57 A N 1.588 124.436 122.820 0.047 0.000 2.350 57 A HA 0.761 5.082 4.320 0.002 0.000 0.324 57 A C -0.906 176.600 177.584 -0.130 0.000 1.118 57 A CA -0.511 51.475 52.037 -0.086 0.000 0.783 57 A CB 1.364 20.314 19.000 -0.082 0.000 1.236 57 A HN 1.205 nan 8.150 nan 0.000 0.457 58 V N 2.185 121.911 119.914 -0.313 0.000 2.540 58 V HA 0.364 4.485 4.120 0.002 0.000 0.302 58 V C -1.469 174.352 176.094 -0.455 0.000 1.035 58 V CA -0.314 61.843 62.300 -0.237 0.000 0.873 58 V CB 1.269 33.016 31.823 -0.127 0.000 0.992 58 V HN 0.772 nan 8.190 nan 0.000 0.428 59 Y N 2.892 123.244 120.300 0.088 0.000 2.417 59 Y HA 0.606 5.157 4.550 0.002 0.000 0.336 59 Y C 1.091 176.992 175.900 0.001 0.000 0.961 59 Y CA -0.423 57.713 58.100 0.059 0.000 1.215 59 Y CB 1.405 39.930 38.460 0.107 0.000 1.120 59 Y HN 0.760 nan 8.280 nan 0.000 0.499 60 G N 3.480 112.311 108.800 0.052 0.000 2.716 60 G HA2 0.196 4.157 3.960 0.002 0.000 0.251 60 G HA3 0.196 4.157 3.960 0.002 0.000 0.251 60 G C -2.551 172.293 174.900 -0.092 0.000 1.224 60 G CA -1.318 43.746 45.100 -0.060 0.000 0.891 60 G HN 0.349 nan 8.290 nan 0.000 0.561 61 P HA 0.317 nan 4.420 nan 0.000 0.255 61 P C 0.012 177.252 177.300 -0.100 0.000 1.161 61 P CA 0.855 63.799 63.100 -0.259 0.000 0.768 61 P CB 0.018 31.348 31.700 -0.617 0.000 0.746 62 K N 2.311 122.689 120.400 -0.037 0.000 2.482 62 K HA 0.399 4.720 4.320 0.002 0.000 0.257 62 K C -0.088 176.519 176.600 0.013 0.000 0.969 62 K CA -0.819 55.469 56.287 0.000 0.000 0.842 62 K CB 0.993 33.504 32.500 0.018 0.000 1.359 62 K HN 0.449 nan 8.250 nan 0.000 0.441 63 E N 0.676 120.888 120.200 0.020 0.000 2.437 63 E HA 0.119 4.471 4.350 0.002 0.000 0.263 63 E C -0.231 176.379 176.600 0.017 0.000 1.030 63 E CA 0.027 56.441 56.400 0.023 0.000 0.934 63 E CB 0.598 30.311 29.700 0.023 0.000 0.943 63 E HN 0.550 nan 8.360 nan 0.000 0.444 64 M N 2.512 122.120 119.600 0.014 0.000 2.233 64 M HA 0.143 4.624 4.480 0.002 0.000 0.355 64 M C 1.428 177.729 176.300 0.003 0.000 1.191 64 M CA 0.045 55.347 55.300 0.003 0.000 1.101 64 M CB 0.831 33.426 32.600 -0.009 0.000 1.592 64 M HN 0.920 nan 8.290 nan 0.000 0.461 65 H N 3.365 122.436 119.070 0.002 0.000 2.355 65 H HA -0.035 4.522 4.556 0.002 0.000 0.293 65 H C -1.556 173.783 175.328 0.019 0.000 1.060 65 H CA 1.727 57.780 56.048 0.009 0.000 1.167 65 H CB -2.827 26.940 29.762 0.008 0.000 1.376 65 H HN 0.623 nan 8.280 nan 0.000 0.549 66 P HA 0.347 nan 4.420 nan 0.000 0.291 66 P C 0.278 177.585 177.300 0.011 0.000 1.378 66 P CA -0.367 62.768 63.100 0.058 0.000 0.853 66 P CB 1.117 32.872 31.700 0.092 0.000 1.002 67 R N 2.331 122.872 120.500 0.068 0.000 2.200 67 R HA -0.176 4.165 4.340 0.002 0.000 0.234 67 R C 1.951 178.272 176.300 0.036 0.000 1.127 67 R CA 1.213 57.337 56.100 0.040 0.000 0.989 67 R CB -0.202 30.131 30.300 0.055 0.000 0.869 67 R HN 0.638 nan 8.270 nan 0.000 0.459 68 H N -0.712 118.364 119.070 0.010 0.000 2.521 68 H HA -0.064 4.493 4.556 0.002 0.000 0.286 68 H C 1.486 176.819 175.328 0.009 0.000 1.034 68 H CA 0.810 56.863 56.048 0.009 0.000 1.278 68 H CB -0.173 29.593 29.762 0.007 0.000 1.386 68 H HN 0.272 nan 8.280 nan 0.000 0.567 69 L N 1.850 122.758 121.223 -0.525 0.000 2.567 69 L HA 0.066 4.407 4.340 0.002 0.000 0.225 69 L C 1.038 177.817 176.870 -0.152 0.000 1.119 69 L CA 0.036 54.654 54.840 -0.370 0.000 0.871 69 L CB 0.087 41.900 42.059 -0.410 0.000 1.036 69 L HN 0.204 nan 8.230 nan 0.000 0.459 70 S N 0.006 115.647 115.700 -0.097 0.000 2.645 70 S HA 0.504 4.975 4.470 0.002 0.000 0.266 70 S C -0.333 174.257 174.600 -0.017 0.000 1.258 70 S CA -0.612 57.565 58.200 -0.038 0.000 0.990 70 S CB 1.256 64.447 63.200 -0.014 0.000 0.967 70 S HN 0.079 nan 8.310 nan 0.000 0.556 71 L N 1.562 122.784 121.223 -0.000 0.000 2.329 71 L HA 0.419 4.760 4.340 0.002 0.000 0.279 71 L C -1.433 175.446 176.870 0.015 0.000 1.014 71 L CA -2.451 52.393 54.840 0.007 0.000 0.814 71 L CB 2.325 44.390 42.059 0.009 0.000 1.257 71 L HN 0.539 nan 8.230 nan 0.000 0.424 72 P HA -0.137 nan 4.420 nan 0.000 0.221 72 P C 0.252 177.560 177.300 0.012 0.000 1.150 72 P CA 1.260 64.369 63.100 0.014 0.000 0.800 72 P CB 0.281 31.988 31.700 0.012 0.000 0.787 73 D N -2.132 118.274 120.400 0.010 0.000 2.473 73 D HA 0.063 4.705 4.640 0.002 0.000 0.230 73 D C 0.872 177.176 176.300 0.006 0.000 1.097 73 D CA 0.092 54.094 54.000 0.003 0.000 0.861 73 D CB 0.348 41.147 40.800 -0.001 0.000 1.114 73 D HN 0.121 nan 8.370 nan 0.000 0.500 74 R N 0.277 120.789 120.500 0.020 0.000 2.892 74 R HA 0.723 5.064 4.340 0.002 0.000 0.265 74 R C -0.611 175.727 176.300 0.063 0.000 1.025 74 R CA -0.850 55.271 56.100 0.035 0.000 0.982 74 R CB 2.059 32.375 30.300 0.026 0.000 1.185 74 R HN 0.019 nan 8.270 nan 0.000 0.484 75 A N 1.096 123.978 122.820 0.103 0.000 2.322 75 A HA 0.411 4.732 4.320 0.002 0.000 0.269 75 A C -0.282 177.335 177.584 0.056 0.000 1.094 75 A CA -0.450 51.653 52.037 0.109 0.000 0.807 75 A CB 0.793 19.900 19.000 0.178 0.000 1.047 75 A HN 0.365 nan 8.150 nan 0.000 0.487 76 V N 3.531 123.463 119.914 0.030 0.000 2.364 76 V HA 0.204 4.326 4.120 0.002 0.000 0.272 76 V C 0.143 176.234 176.094 -0.006 0.000 1.036 76 V CA -0.180 62.124 62.300 0.005 0.000 0.880 76 V CB 0.844 32.660 31.823 -0.011 0.000 0.991 76 V HN 0.711 nan 8.190 nan 0.000 0.460 77 L N 6.089 127.306 121.223 -0.010 0.000 2.380 77 L HA 0.472 4.813 4.340 0.002 0.000 0.273 77 L C 0.377 177.214 176.870 -0.056 0.000 1.138 77 L CA -0.158 54.664 54.840 -0.030 0.000 0.832 77 L CB 0.677 42.723 42.059 -0.022 0.000 1.124 77 L HN 0.561 nan 8.230 nan 0.000 0.454 78 R N 2.517 122.960 120.500 -0.095 0.000 2.371 78 R HA 0.527 4.868 4.340 0.002 0.000 0.312 78 R C -1.304 174.855 176.300 -0.234 0.000 0.980 78 R CA -0.403 55.611 56.100 -0.144 0.000 0.867 78 R CB 1.869 32.076 30.300 -0.154 0.000 1.163 78 R HN 0.309 nan 8.270 nan 0.000 0.492 79 V N 3.295 123.105 119.914 -0.172 0.000 2.555 79 V HA 0.519 4.640 4.120 0.002 0.000 0.302 79 V C -0.178 175.844 176.094 -0.120 0.000 1.038 79 V CA -0.827 61.378 62.300 -0.158 0.000 0.887 79 V CB 1.918 33.700 31.823 -0.068 0.000 0.991 79 V HN 0.610 nan 8.190 nan 0.000 0.434 80 R N 3.280 123.715 120.500 -0.108 0.000 2.473 80 R HA 0.383 4.724 4.340 0.002 0.000 0.303 80 R C -1.869 174.517 176.300 0.142 0.000 1.002 80 R CA -0.594 55.525 56.100 0.031 0.000 0.884 80 R CB 1.306 31.646 30.300 0.068 0.000 1.173 80 R HN 0.783 nan 8.270 nan 0.000 0.464 81 Y N 4.697 125.030 120.300 0.056 0.000 2.326 81 Y HA 0.347 4.898 4.550 0.002 0.000 0.337 81 Y C -1.125 174.859 175.900 0.141 0.000 1.023 81 Y CA -0.136 58.007 58.100 0.072 0.000 1.143 81 Y CB 0.664 39.140 38.460 0.027 0.000 1.183 81 Y HN 0.562 nan 8.280 nan 0.000 0.485 82 H N 7.446 126.222 119.070 -0.491 0.000 3.038 82 H HA 0.396 4.953 4.556 0.002 0.000 0.362 82 H C -1.624 173.442 175.328 -0.437 0.000 1.167 82 H CA -0.943 54.914 56.048 -0.318 0.000 1.197 82 H CB 1.597 31.291 29.762 -0.112 0.000 1.840 82 H HN 0.780 nan 8.280 nan 0.000 0.540 83 M N 3.741 122.767 119.600 -0.957 0.000 2.205 83 M HA 0.156 4.637 4.480 0.002 0.000 0.344 83 M C 0.331 176.138 176.300 -0.821 0.000 1.085 83 M CA -0.957 53.925 55.300 -0.696 0.000 1.001 83 M CB 1.674 34.034 32.600 -0.400 0.000 1.626 83 M HN 0.657 nan 8.290 nan 0.000 0.442 84 T N 0.073 114.282 114.554 -0.575 0.000 2.930 84 T HA 0.182 4.533 4.350 0.002 0.000 0.306 84 T C -2.084 172.236 174.700 -0.633 0.000 1.045 84 T CA -1.259 60.451 62.100 -0.650 0.000 1.134 84 T CB 0.379 68.665 68.868 -0.970 0.000 0.961 84 T HN 0.394 nan 8.240 nan 0.000 0.545 85 P HA -0.030 nan 4.420 nan 0.000 0.221 85 P C 0.604 177.807 177.300 -0.161 0.000 1.145 85 P CA 0.806 63.752 63.100 -0.257 0.000 0.795 85 P CB -0.220 31.415 31.700 -0.109 0.000 0.775 86 F N -2.377 117.562 119.950 -0.019 0.000 2.730 86 F HA 0.396 4.923 4.527 0.002 0.000 0.295 86 F C 1.309 177.101 175.800 -0.015 0.000 1.143 86 F CA -0.486 57.508 58.000 -0.011 0.000 1.367 86 F CB -1.388 37.611 39.000 -0.002 0.000 0.970 86 F HN -0.171 nan 8.300 nan 0.000 0.514 87 S N -1.246 114.434 115.700 -0.033 0.000 2.501 87 S HA 0.108 4.579 4.470 0.002 0.000 0.220 87 S C 0.865 175.480 174.600 0.026 0.000 0.997 87 S CA 0.522 58.723 58.200 0.002 0.000 0.919 87 S CB -0.833 62.300 63.200 -0.112 0.000 0.778 87 S HN 0.452 nan 8.310 nan 0.000 0.523 88 T N -2.461 112.104 114.554 0.019 0.000 2.927 88 T HA 0.694 5.045 4.350 0.002 0.000 0.286 88 T C 0.889 175.613 174.700 0.039 0.000 1.040 88 T CA -0.104 62.008 62.100 0.020 0.000 1.010 88 T CB 0.775 69.641 68.868 -0.004 0.000 1.177 88 T HN 0.095 nan 8.240 nan 0.000 0.546 89 D N -0.047 120.373 120.400 0.033 0.000 2.084 89 D HA 0.208 4.849 4.640 0.002 0.000 0.194 89 D C 1.098 177.420 176.300 0.036 0.000 0.990 89 D CA 1.606 55.628 54.000 0.038 0.000 0.826 89 D CB -1.128 39.693 40.800 0.035 0.000 0.971 89 D HN 1.114 nan 8.370 nan 0.000 0.453 90 E N -0.553 119.663 120.200 0.027 0.000 2.280 90 E HA 0.528 4.879 4.350 0.002 0.000 0.264 90 E C 0.112 176.725 176.600 0.022 0.000 1.064 90 E CA -0.563 55.852 56.400 0.024 0.000 0.900 90 E CB 0.457 30.168 29.700 0.017 0.000 1.123 90 E HN 0.564 nan 8.360 nan 0.000 0.418 91 R N 0.315 120.829 120.500 0.023 0.000 2.248 91 R HA 0.437 4.778 4.340 0.002 0.000 0.328 91 R C 0.098 176.396 176.300 -0.003 0.000 1.067 91 R CA 0.250 56.362 56.100 0.020 0.000 0.924 91 R CB -0.183 30.138 30.300 0.034 0.000 1.013 91 R HN 0.598 nan 8.270 nan 0.000 0.454 92 K N 4.226 124.608 120.400 -0.030 0.000 2.339 92 K HA 0.010 4.331 4.320 0.002 0.000 0.286 92 K C 0.101 176.677 176.600 -0.040 0.000 1.050 92 K CA -0.409 55.850 56.287 -0.046 0.000 0.956 92 K CB 0.265 32.712 32.500 -0.088 0.000 0.990 92 K HN 0.737 nan 8.250 nan 0.000 0.475 93 N N 3.963 122.653 118.700 -0.015 0.000 2.412 93 N HA -0.016 4.725 4.740 0.002 0.000 0.258 93 N C -1.270 174.248 175.510 0.014 0.000 1.236 93 N CA -1.467 51.585 53.050 0.003 0.000 0.882 93 N CB 1.355 39.850 38.487 0.012 0.000 1.066 93 N HN 0.455 nan 8.380 nan 0.000 0.465 94 P HA -0.054 nan 4.420 nan 0.000 0.219 94 P C -0.041 177.356 177.300 0.162 0.000 1.150 94 P CA 0.579 63.754 63.100 0.124 0.000 0.814 94 P CB -0.004 31.750 31.700 0.090 0.000 0.787 95 A N 1.886 124.754 122.820 0.080 0.000 2.540 95 A HA 0.251 4.572 4.320 0.002 0.000 0.239 95 A C -2.044 175.590 177.584 0.083 0.000 1.061 95 A CA -0.703 51.372 52.037 0.064 0.000 0.758 95 A CB -1.240 17.783 19.000 0.038 0.000 0.991 95 A HN 0.127 nan 8.150 nan 0.000 0.502 96 P HA 0.199 nan 4.420 nan 0.000 0.271 96 P C -0.154 177.189 177.300 0.071 0.000 1.220 96 P CA -0.008 63.155 63.100 0.105 0.000 0.768 96 P CB 0.862 32.617 31.700 0.092 0.000 0.848 97 S N 2.741 118.484 115.700 0.072 0.000 2.616 97 S HA 0.326 4.797 4.470 0.002 0.000 0.277 97 S C 1.203 175.826 174.600 0.038 0.000 1.234 97 S CA -0.817 57.410 58.200 0.044 0.000 1.028 97 S CB 1.375 64.596 63.200 0.035 0.000 0.988 97 S HN 0.296 nan 8.310 nan 0.000 0.522 98 R N 0.730 121.241 120.500 0.019 0.000 2.139 98 R HA -0.139 4.202 4.340 0.002 0.000 0.243 98 R C 2.428 178.727 176.300 -0.001 0.000 1.145 98 R CA 1.565 57.669 56.100 0.008 0.000 0.976 98 R CB -0.421 29.878 30.300 -0.001 0.000 0.866 98 R HN 0.711 nan 8.270 nan 0.000 0.449 99 R N 1.665 122.164 120.500 -0.002 0.000 2.092 99 R HA -0.132 4.210 4.340 0.002 0.000 0.231 99 R C 1.515 177.799 176.300 -0.027 0.000 1.119 99 R CA 1.535 57.621 56.100 -0.024 0.000 0.970 99 R CB 0.012 30.300 30.300 -0.021 0.000 0.864 99 R HN 0.341 nan 8.270 nan 0.000 0.440 100 E N 0.306 120.537 120.200 0.052 0.000 2.106 100 E HA -0.152 4.199 4.350 0.002 0.000 0.192 100 E C 2.085 178.738 176.600 0.088 0.000 0.984 100 E CA 1.288 57.777 56.400 0.148 0.000 0.806 100 E CB -0.069 29.771 29.700 0.235 0.000 0.750 100 E HN 0.382 nan 8.360 nan 0.000 0.458 101 I N 1.185 121.786 120.570 0.051 0.000 2.179 101 I HA -0.260 3.911 4.170 0.002 0.000 0.242 101 I C 2.665 178.777 176.117 -0.007 0.000 1.088 101 I CA 1.125 62.443 61.300 0.029 0.000 1.357 101 I CB -0.151 37.863 38.000 0.023 0.000 1.051 101 I HN 0.124 nan 8.210 nan 0.000 0.409 102 E N 1.217 121.398 120.200 -0.032 0.000 2.051 102 E HA -0.215 4.137 4.350 0.002 0.000 0.192 102 E C 2.383 178.925 176.600 -0.097 0.000 0.991 102 E CA 1.229 57.595 56.400 -0.057 0.000 0.799 102 E CB -0.026 29.637 29.700 -0.063 0.000 0.748 102 E HN 0.450 nan 8.360 nan 0.000 0.449 103 L N 0.651 121.772 121.223 -0.170 0.000 2.131 103 L HA -0.166 4.175 4.340 0.002 0.000 0.210 103 L C 2.659 179.405 176.870 -0.207 0.000 1.092 103 L CA 0.925 55.580 54.840 -0.308 0.000 0.759 103 L CB -0.344 41.279 42.059 -0.726 0.000 0.903 103 L HN 0.126 nan 8.230 nan 0.000 0.435 104 S N -0.354 115.300 115.700 -0.076 0.000 2.356 104 S HA -0.207 4.264 4.470 0.002 0.000 0.223 104 S C 2.002 176.592 174.600 -0.017 0.000 1.032 104 S CA 1.260 59.468 58.200 0.014 0.000 1.005 104 S CB -0.162 63.076 63.200 0.063 0.000 0.867 104 S HN 0.321 nan 8.310 nan 0.000 0.449 105 K N 1.178 121.561 120.400 -0.027 0.000 2.097 105 K HA -0.081 4.240 4.320 0.002 0.000 0.206 105 K C 1.952 178.533 176.600 -0.032 0.000 1.049 105 K CA 1.221 57.493 56.287 -0.026 0.000 0.933 105 K CB -0.278 32.208 32.500 -0.024 0.000 0.717 105 K HN 0.227 nan 8.250 nan 0.000 0.442 106 V N 1.563 121.448 119.914 -0.050 0.000 2.358 106 V HA -0.221 3.900 4.120 0.002 0.000 0.246 106 V C 2.327 178.397 176.094 -0.039 0.000 1.047 106 V CA 1.467 63.739 62.300 -0.047 0.000 1.035 106 V CB -0.273 31.508 31.823 -0.070 0.000 0.658 106 V HN 0.278 nan 8.190 nan 0.000 0.452 107 I N -0.388 120.153 120.570 -0.048 0.000 2.286 107 I HA -0.225 3.946 4.170 0.002 0.000 0.248 107 I C 2.738 178.848 176.117 -0.013 0.000 1.115 107 I CA 1.521 62.806 61.300 -0.025 0.000 1.392 107 I CB -0.394 37.603 38.000 -0.004 0.000 1.065 107 I HN 0.211 nan 8.210 nan 0.000 0.418 108 R N 1.142 121.633 120.500 -0.015 0.000 2.062 108 R HA -0.179 4.162 4.340 0.002 0.000 0.231 108 R C 2.138 178.432 176.300 -0.010 0.000 1.136 108 R CA 1.636 57.727 56.100 -0.016 0.000 0.948 108 R CB -0.136 30.152 30.300 -0.021 0.000 0.845 108 R HN 0.366 nan 8.270 nan 0.000 0.430 109 E N -0.153 120.041 120.200 -0.010 0.000 2.118 109 E HA -0.201 4.150 4.350 0.002 0.000 0.195 109 E C 1.890 178.491 176.600 0.002 0.000 0.992 109 E CA 1.104 57.502 56.400 -0.004 0.000 0.804 109 E CB -0.074 29.623 29.700 -0.005 0.000 0.741 109 E HN 0.453 nan 8.360 nan 0.000 0.458 110 A N 1.225 124.045 122.820 0.000 0.000 1.858 110 A HA -0.175 4.147 4.320 0.002 0.000 0.216 110 A C 2.180 179.769 177.584 0.008 0.000 1.190 110 A CA 1.123 53.163 52.037 0.006 0.000 0.617 110 A CB -0.675 18.326 19.000 0.001 0.000 0.827 110 A HN 0.151 nan 8.150 nan 0.000 0.443 111 L N -1.007 120.219 121.223 0.005 0.000 2.141 111 L HA -0.166 4.175 4.340 0.002 0.000 0.209 111 L C 2.516 179.395 176.870 0.014 0.000 1.094 111 L CA 1.366 56.211 54.840 0.009 0.000 0.763 111 L CB -0.490 41.571 42.059 0.003 0.000 0.908 111 L HN 0.487 nan 8.230 nan 0.000 0.437 112 E N -0.189 120.017 120.200 0.010 0.000 2.204 112 E HA -0.191 4.160 4.350 0.002 0.000 0.195 112 E C 2.194 178.804 176.600 0.016 0.000 0.990 112 E CA 1.370 57.778 56.400 0.013 0.000 0.821 112 E CB 0.096 29.800 29.700 0.008 0.000 0.750 112 E HN 0.511 nan 8.360 nan 0.000 0.477 113 S N -0.451 115.257 115.700 0.014 0.000 2.489 113 S HA 0.086 4.557 4.470 0.002 0.000 0.228 113 S C 1.864 176.474 174.600 0.017 0.000 0.995 113 S CA 0.520 58.728 58.200 0.014 0.000 0.934 113 S CB 0.489 63.696 63.200 0.012 0.000 0.771 113 S HN 0.250 nan 8.310 nan 0.000 0.522 114 A N 1.346 124.179 122.820 0.022 0.000 1.920 114 A HA 0.502 4.823 4.320 0.002 0.000 0.209 114 A C 0.936 178.543 177.584 0.039 0.000 1.229 114 A CA 0.218 52.272 52.037 0.029 0.000 0.671 114 A CB -0.448 18.570 19.000 0.031 0.000 0.886 114 A HN 0.351 nan 8.150 nan 0.000 0.461 115 V N 1.902 121.842 119.914 0.043 0.000 2.572 115 V HA 0.083 4.205 4.120 0.002 0.000 0.291 115 V C 0.201 176.338 176.094 0.071 0.000 1.039 115 V CA 0.059 62.398 62.300 0.065 0.000 1.055 115 V CB 0.868 32.730 31.823 0.065 0.000 0.969 115 V HN 0.429 nan 8.190 nan 0.000 0.482 116 L N 6.372 127.647 121.223 0.087 0.000 2.376 116 L HA 0.062 4.403 4.340 0.002 0.000 0.250 116 L C 1.441 178.356 176.870 0.076 0.000 1.335 116 L CA -0.197 54.677 54.840 0.056 0.000 1.214 116 L CB -0.044 42.029 42.059 0.023 0.000 1.395 116 L HN 0.778 nan 8.230 nan 0.000 0.424 117 V N -1.821 118.146 119.914 0.088 0.000 2.720 117 V HA -0.199 3.922 4.120 0.002 0.000 0.256 117 V C 2.296 178.419 176.094 0.048 0.000 1.082 117 V CA 1.667 64.042 62.300 0.125 0.000 1.101 117 V CB -1.249 30.628 31.823 0.090 0.000 0.693 117 V HN 0.743 nan 8.190 nan 0.000 0.479 118 E N 0.386 120.576 120.200 -0.017 0.000 2.533 118 E HA 0.066 4.417 4.350 0.002 0.000 0.201 118 E C 1.705 178.214 176.600 -0.153 0.000 1.097 118 E CA 1.164 57.529 56.400 -0.059 0.000 0.887 118 E CB -0.536 29.136 29.700 -0.047 0.000 0.855 118 E HN 0.617 nan 8.360 nan 0.000 0.540 119 L N -1.867 119.174 121.223 -0.303 0.000 2.556 119 L HA 0.338 4.679 4.340 0.002 0.000 0.226 119 L C 0.029 176.395 176.870 -0.839 0.000 1.089 119 L CA 0.561 55.003 54.840 -0.664 0.000 0.864 119 L CB 0.418 41.855 42.059 -1.038 0.000 1.067 119 L HN 0.398 nan 8.230 nan 0.000 0.477 120 F N 0.095 120.048 119.950 0.006 0.000 2.622 120 F HA 0.409 4.937 4.527 0.002 0.000 0.338 120 F C -2.323 173.480 175.800 0.005 0.000 1.334 120 F CA -2.251 55.754 58.000 0.007 0.000 1.179 120 F CB 0.276 39.282 39.000 0.010 0.000 1.471 120 F HN -0.160 nan 8.300 nan 0.000 0.576 121 P HA 0.224 nan 4.420 nan 0.000 0.274 121 P C 0.241 177.587 177.300 0.076 0.000 1.231 121 P CA -0.150 62.989 63.100 0.067 0.000 0.790 121 P CB 0.696 32.413 31.700 0.027 0.000 0.951 122 R N -2.175 118.358 120.500 0.055 0.000 3.951 122 R HA -0.108 4.233 4.340 0.002 0.000 0.352 122 R C 0.353 176.683 176.300 0.049 0.000 1.178 122 R CA 1.407 57.533 56.100 0.043 0.000 0.949 122 R CB -3.118 27.205 30.300 0.039 0.000 1.452 122 R HN 0.763 nan 8.270 nan 0.000 0.540 123 T N -3.386 111.209 114.554 0.068 0.000 2.940 123 T HA 0.873 5.224 4.350 0.002 0.000 0.288 123 T C -0.310 174.411 174.700 0.036 0.000 1.045 123 T CA -0.178 61.956 62.100 0.056 0.000 1.018 123 T CB 2.932 71.847 68.868 0.078 0.000 1.151 123 T HN 0.351 nan 8.240 nan 0.000 0.529 124 A N 1.439 124.267 122.820 0.013 0.000 2.356 124 A HA 0.760 5.081 4.320 0.002 0.000 0.310 124 A C -0.671 176.905 177.584 -0.012 0.000 1.075 124 A CA -0.986 51.052 52.037 0.001 0.000 0.746 124 A CB 0.697 19.697 19.000 -0.001 0.000 1.221 124 A HN 0.876 nan 8.150 nan 0.000 0.443 125 I N 2.115 122.671 120.570 -0.024 0.000 2.354 125 I HA 0.296 4.467 4.170 0.002 0.000 0.292 125 I C -1.016 175.081 176.117 -0.033 0.000 0.989 125 I CA -0.514 60.764 61.300 -0.037 0.000 1.188 125 I CB 1.792 39.755 38.000 -0.061 0.000 1.342 125 I HN 0.475 nan 8.210 nan 0.000 0.457 126 D N 6.313 126.720 120.400 0.012 0.000 2.329 126 D HA 0.358 4.999 4.640 0.002 0.000 0.232 126 D C -0.596 175.657 176.300 -0.078 0.000 1.088 126 D CA -0.106 53.864 54.000 -0.049 0.000 0.835 126 D CB 2.188 43.084 40.800 0.160 0.000 1.078 126 D HN 0.038 nan 8.370 nan 0.000 0.495 127 V N 3.913 123.669 119.914 -0.264 0.000 2.304 127 V HA 0.360 4.481 4.120 0.002 0.000 0.278 127 V C -0.476 175.453 176.094 -0.274 0.000 1.018 127 V CA -0.716 61.487 62.300 -0.161 0.000 0.814 127 V CB -0.029 31.739 31.823 -0.092 0.000 1.021 127 V HN 0.328 nan 8.190 nan 0.000 0.440 128 F N 2.121 122.115 119.950 0.073 0.000 2.422 128 F HA 0.674 5.202 4.527 0.002 0.000 0.333 128 F C 0.759 176.588 175.800 0.048 0.000 1.095 128 F CA -0.316 57.730 58.000 0.076 0.000 1.038 128 F CB 2.060 41.133 39.000 0.121 0.000 1.156 128 F HN 0.256 nan 8.300 nan 0.000 0.483 129 T N 2.795 117.474 114.554 0.208 0.000 3.031 129 T HA 0.291 4.642 4.350 0.002 0.000 0.305 129 T C -0.978 173.744 174.700 0.037 0.000 0.985 129 T CA -0.730 61.430 62.100 0.100 0.000 1.008 129 T CB 0.942 69.854 68.868 0.073 0.000 1.005 129 T HN 0.339 nan 8.240 nan 0.000 0.444 130 E N 2.385 122.597 120.200 0.021 0.000 2.202 130 E HA 0.504 4.855 4.350 0.002 0.000 0.272 130 E C -0.617 175.918 176.600 -0.109 0.000 0.951 130 E CA -0.908 55.466 56.400 -0.042 0.000 0.813 130 E CB 2.197 31.911 29.700 0.023 0.000 1.151 130 E HN 0.405 nan 8.360 nan 0.000 0.398 131 I N 2.586 123.025 120.570 -0.219 0.000 2.312 131 I HA 0.079 4.250 4.170 0.002 0.000 0.290 131 I C 1.145 177.196 176.117 -0.109 0.000 1.008 131 I CA 0.170 61.375 61.300 -0.158 0.000 1.226 131 I CB 0.799 38.667 38.000 -0.219 0.000 1.371 131 I HN 0.432 nan 8.210 nan 0.000 0.468 132 L N 4.923 126.140 121.223 -0.009 0.000 2.416 132 L HA 0.257 4.598 4.340 0.002 0.000 0.216 132 L C 0.333 177.262 176.870 0.098 0.000 1.098 132 L CA 0.358 55.236 54.840 0.065 0.000 0.840 132 L CB -0.164 41.971 42.059 0.126 0.000 0.981 132 L HN 0.552 nan 8.230 nan 0.000 0.462 133 Q N -0.067 119.770 119.800 0.062 0.000 2.268 133 Q HA 0.619 4.960 4.340 0.002 0.000 0.266 133 Q C -1.241 174.785 176.000 0.043 0.000 1.006 133 Q CA -0.339 55.504 55.803 0.066 0.000 0.824 133 Q CB 2.926 31.712 28.738 0.078 0.000 1.306 133 Q HN 0.149 nan 8.270 nan 0.000 0.424 134 A N 1.850 124.689 122.820 0.031 0.000 2.287 134 A HA 0.553 4.874 4.320 0.002 0.000 0.317 134 A C -0.634 176.972 177.584 0.037 0.000 1.220 134 A CA -0.266 51.789 52.037 0.030 0.000 0.835 134 A CB 0.666 19.673 19.000 0.013 0.000 1.180 134 A HN 0.684 nan 8.150 nan 0.000 0.500 135 D N 1.156 121.581 120.400 0.043 0.000 3.007 135 D HA 0.470 5.111 4.640 0.002 0.000 0.363 135 D C -0.023 176.300 176.300 0.038 0.000 1.474 135 D CA 0.994 55.019 54.000 0.041 0.000 0.767 135 D CB 0.103 40.932 40.800 0.048 0.000 1.227 135 D HN 1.583 nan 8.370 nan 0.000 0.471 136 A N -1.012 121.826 122.820 0.030 0.000 2.436 136 A HA 0.360 4.681 4.320 0.002 0.000 0.686 136 A C 1.352 178.953 177.584 0.028 0.000 0.139 136 A CA 0.514 52.564 52.037 0.021 0.000 0.025 136 A CB -1.345 17.663 19.000 0.014 0.000 3.974 136 A HN 1.407 nan 8.150 nan 0.000 0.548 137 G N -0.260 108.548 108.800 0.013 0.000 2.155 137 G HA2 -0.058 3.903 3.960 0.002 0.000 0.257 137 G HA3 -0.058 3.903 3.960 0.002 0.000 0.257 137 G C 1.647 176.558 174.900 0.019 0.000 0.983 137 G CA 1.845 46.949 45.100 0.007 0.000 0.676 137 G HN 2.611 nan 8.290 nan 0.000 0.528 138 S N 0.308 116.040 115.700 0.053 0.000 2.447 138 S HA -0.115 4.356 4.470 0.002 0.000 0.233 138 S C 2.198 176.908 174.600 0.183 0.000 1.006 138 S CA 1.373 59.643 58.200 0.116 0.000 0.957 138 S CB -0.288 63.007 63.200 0.158 0.000 0.773 138 S HN 1.005 nan 8.310 nan 0.000 0.507 139 R N 1.030 121.570 120.500 0.067 0.000 2.148 139 R HA 0.164 4.505 4.340 0.002 0.000 0.223 139 R C 1.933 178.220 176.300 -0.022 0.000 1.088 139 R CA 1.087 57.168 56.100 -0.031 0.000 0.985 139 R CB -0.595 29.587 30.300 -0.197 0.000 0.880 139 R HN 0.427 nan 8.270 nan 0.000 0.451 140 L N 0.591 121.788 121.223 -0.042 0.000 2.202 140 L HA 0.032 4.373 4.340 0.002 0.000 0.205 140 L C 2.370 179.137 176.870 -0.171 0.000 1.083 140 L CA 0.188 54.973 54.840 -0.091 0.000 0.790 140 L CB -0.027 41.979 42.059 -0.087 0.000 0.942 140 L HN -0.048 nan 8.230 nan 0.000 0.452 141 V N -0.741 119.089 119.914 -0.139 0.000 2.407 141 V HA -0.278 3.843 4.120 0.002 0.000 0.248 141 V C 2.717 178.714 176.094 -0.163 0.000 1.055 141 V CA 1.995 64.154 62.300 -0.235 0.000 1.049 141 V CB -0.331 31.479 31.823 -0.022 0.000 0.662 141 V HN 0.527 nan 8.190 nan 0.000 0.455 142 S N 0.093 115.785 115.700 -0.012 0.000 2.355 142 S HA -0.186 4.286 4.470 0.002 0.000 0.222 142 S C 1.997 176.601 174.600 0.007 0.000 1.031 142 S CA 1.877 60.108 58.200 0.052 0.000 0.993 142 S CB -0.334 63.000 63.200 0.222 0.000 0.859 142 S HN 0.427 nan 8.310 nan 0.000 0.453 143 L N 1.266 122.474 121.223 -0.025 0.000 2.046 143 L HA 0.095 4.437 4.340 0.002 0.000 0.208 143 L C 2.424 179.251 176.870 -0.072 0.000 1.077 143 L CA 1.978 56.797 54.840 -0.036 0.000 0.747 143 L CB -0.623 41.410 42.059 -0.044 0.000 0.896 143 L HN 0.402 nan 8.230 nan 0.000 0.432 144 M N -1.146 118.344 119.600 -0.183 0.000 2.132 144 M HA -0.117 4.364 4.480 0.002 0.000 0.263 144 M C 2.311 178.565 176.300 -0.076 0.000 1.065 144 M CA 1.528 56.696 55.300 -0.219 0.000 1.122 144 M CB -0.549 31.688 32.600 -0.605 0.000 1.365 144 M HN 0.436 nan 8.290 nan 0.000 0.411 145 A N 0.601 123.380 122.820 -0.068 0.000 1.940 145 A HA -0.105 4.217 4.320 0.002 0.000 0.219 145 A C 2.355 179.981 177.584 0.069 0.000 1.176 145 A CA 2.032 54.131 52.037 0.103 0.000 0.631 145 A CB -0.881 18.191 19.000 0.121 0.000 0.814 145 A HN 0.503 nan 8.150 nan 0.000 0.446 146 A N -1.004 121.836 122.820 0.032 0.000 1.873 146 A HA -0.089 4.232 4.320 0.002 0.000 0.215 146 A C 2.483 180.081 177.584 0.025 0.000 1.186 146 A CA 2.103 54.156 52.037 0.026 0.000 0.616 146 A CB -1.101 17.909 19.000 0.018 0.000 0.823 146 A HN 0.542 nan 8.150 nan 0.000 0.442 147 S N -0.517 115.198 115.700 0.025 0.000 2.374 147 S HA -0.146 4.325 4.470 0.002 0.000 0.227 147 S C 1.921 176.551 174.600 0.050 0.000 1.037 147 S CA 1.692 59.914 58.200 0.036 0.000 1.024 147 S CB -0.490 62.734 63.200 0.040 0.000 0.861 147 S HN 0.463 nan 8.310 nan 0.000 0.456 148 L N 0.765 122.030 121.223 0.070 0.000 2.093 148 L HA 0.001 4.343 4.340 0.002 0.000 0.208 148 L C 2.820 179.720 176.870 0.049 0.000 1.085 148 L CA 1.112 55.997 54.840 0.076 0.000 0.755 148 L CB -0.545 41.588 42.059 0.123 0.000 0.904 148 L HN 0.386 nan 8.230 nan 0.000 0.435 149 A N -0.153 122.692 122.820 0.040 0.000 1.969 149 A HA -0.112 4.209 4.320 0.002 0.000 0.218 149 A C 2.240 179.819 177.584 -0.009 0.000 1.169 149 A CA 1.142 53.185 52.037 0.011 0.000 0.635 149 A CB -0.526 18.476 19.000 0.002 0.000 0.810 149 A HN 0.334 nan 8.150 nan 0.000 0.445 150 L N -0.773 120.450 121.223 0.001 0.000 2.017 150 L HA -0.188 4.153 4.340 0.002 0.000 0.208 150 L C 3.115 179.989 176.870 0.006 0.000 1.073 150 L CA 1.161 55.999 54.840 -0.004 0.000 0.745 150 L CB -0.541 41.523 42.059 0.009 0.000 0.894 150 L HN 0.414 nan 8.230 nan 0.000 0.432 151 A N -0.272 122.561 122.820 0.021 0.000 1.940 151 A HA -0.304 4.017 4.320 0.002 0.000 0.219 151 A C 1.947 179.540 177.584 0.015 0.000 1.176 151 A CA 2.230 54.282 52.037 0.025 0.000 0.631 151 A CB -0.686 18.334 19.000 0.032 0.000 0.814 151 A HN 0.466 nan 8.150 nan 0.000 0.446 152 D N -0.254 120.151 120.400 0.009 0.000 2.144 152 D HA 0.008 4.649 4.640 0.002 0.000 0.200 152 D C 1.856 178.150 176.300 -0.011 0.000 0.978 152 D CA 1.355 55.355 54.000 0.002 0.000 0.833 152 D CB -0.191 40.610 40.800 0.001 0.000 0.961 152 D HN 0.342 nan 8.370 nan 0.000 0.470 153 A N -0.585 122.221 122.820 -0.024 0.000 2.248 153 A HA 0.313 4.634 4.320 0.002 0.000 0.210 153 A C 1.778 179.347 177.584 -0.025 0.000 1.174 153 A CA 1.132 53.146 52.037 -0.038 0.000 0.750 153 A CB -0.852 18.110 19.000 -0.064 0.000 0.780 153 A HN 0.484 nan 8.150 nan 0.000 0.478 154 G N -0.893 107.905 108.800 -0.004 0.000 2.221 154 G HA2 -0.238 3.723 3.960 0.002 0.000 0.265 154 G HA3 -0.238 3.723 3.960 0.002 0.000 0.265 154 G C -0.023 174.896 174.900 0.031 0.000 1.041 154 G CA 0.398 45.508 45.100 0.016 0.000 0.807 154 G HN 0.500 nan 8.290 nan 0.000 0.502 155 I N 1.151 121.735 120.570 0.023 0.000 2.342 155 I HA 0.308 4.480 4.170 0.002 0.000 0.291 155 I C -1.767 174.415 176.117 0.109 0.000 1.010 155 I CA -2.466 58.867 61.300 0.055 0.000 1.308 155 I CB 1.468 39.460 38.000 -0.013 0.000 1.400 155 I HN -0.112 nan 8.210 nan 0.000 0.488 156 P HA 0.257 nan 4.420 nan 0.000 0.271 156 P C -0.921 176.445 177.300 0.109 0.000 1.220 156 P CA 0.084 63.262 63.100 0.131 0.000 0.768 156 P CB 0.531 32.312 31.700 0.134 0.000 0.848 157 M N 1.819 121.465 119.600 0.076 0.000 2.550 157 M HA 0.376 4.857 4.480 0.002 0.000 0.292 157 M C 1.273 177.604 176.300 0.052 0.000 1.221 157 M CA -0.765 54.574 55.300 0.064 0.000 0.873 157 M CB 2.800 35.438 32.600 0.063 0.000 1.727 157 M HN 0.175 nan 8.290 nan 0.000 0.459 158 R N 0.278 120.804 120.500 0.043 0.000 2.081 158 R HA -0.041 4.300 4.340 0.002 0.000 0.235 158 R C 0.052 176.378 176.300 0.044 0.000 1.131 158 R CA 1.255 57.375 56.100 0.034 0.000 0.960 158 R CB 0.021 30.335 30.300 0.023 0.000 0.856 158 R HN 0.579 nan 8.270 nan 0.000 0.436 159 D N -2.266 118.167 120.400 0.056 0.000 2.671 159 D HA 0.233 4.874 4.640 0.002 0.000 0.273 159 D C -1.194 175.171 176.300 0.109 0.000 1.264 159 D CA -0.625 53.427 54.000 0.087 0.000 0.788 159 D CB 0.966 41.797 40.800 0.052 0.000 1.324 159 D HN -0.179 nan 8.370 nan 0.000 0.424 160 L N 0.884 122.223 121.223 0.193 0.000 2.464 160 L HA 0.395 4.736 4.340 0.002 0.000 0.264 160 L C 0.276 177.241 176.870 0.158 0.000 1.199 160 L CA -0.329 54.630 54.840 0.198 0.000 0.818 160 L CB 0.443 42.664 42.059 0.270 0.000 1.102 160 L HN 0.313 nan 8.230 nan 0.000 0.473 161 I N 1.823 122.459 120.570 0.111 0.000 2.339 161 I HA 0.468 4.639 4.170 0.002 0.000 0.290 161 I C -0.048 176.109 176.117 0.067 0.000 0.994 161 I CA -0.170 61.166 61.300 0.059 0.000 1.191 161 I CB 1.544 39.558 38.000 0.023 0.000 1.343 161 I HN 0.584 nan 8.210 nan 0.000 0.458 162 A N 4.723 127.577 122.820 0.056 0.000 2.365 162 A HA 0.962 5.283 4.320 0.002 0.000 0.318 162 A C -0.254 177.334 177.584 0.006 0.000 1.091 162 A CA -0.571 51.502 52.037 0.060 0.000 0.763 162 A CB 1.657 20.741 19.000 0.141 0.000 1.248 162 A HN 0.812 nan 8.150 nan 0.000 0.442 163 G N -0.148 108.643 108.800 -0.015 0.000 2.759 163 G HA2 0.678 4.640 3.960 0.002 0.000 0.297 163 G HA3 0.678 4.640 3.960 0.002 0.000 0.297 163 G C -1.099 173.790 174.900 -0.017 0.000 1.434 163 G CA 0.061 45.148 45.100 -0.020 0.000 0.980 163 G HN 1.730 nan 8.290 nan 0.000 0.531 164 V N -1.069 118.844 119.914 -0.002 0.000 2.914 164 V HA 0.937 5.058 4.120 0.002 0.000 0.314 164 V C 0.336 176.421 176.094 -0.014 0.000 1.084 164 V CA -1.115 61.188 62.300 0.004 0.000 0.963 164 V CB 1.495 33.333 31.823 0.024 0.000 1.025 164 V HN 1.604 nan 8.190 nan 0.000 0.432 165 A N 2.173 124.985 122.820 -0.013 0.000 2.289 165 A HA 0.766 5.088 4.320 0.002 0.000 0.298 165 A C -0.378 177.200 177.584 -0.010 0.000 1.208 165 A CA -0.511 51.509 52.037 -0.029 0.000 0.845 165 A CB 1.073 20.055 19.000 -0.029 0.000 1.125 165 A HN 1.386 nan 8.150 nan 0.000 0.517 166 V N 2.548 122.451 119.914 -0.019 0.000 2.667 166 V HA 0.896 5.017 4.120 0.002 0.000 0.308 166 V C 0.516 176.609 176.094 -0.000 0.000 1.048 166 V CA 0.648 62.950 62.300 0.003 0.000 0.928 166 V CB 1.937 33.772 31.823 0.020 0.000 1.004 166 V HN 1.355 nan 8.190 nan 0.000 0.444 167 G N 3.850 112.660 108.800 0.016 0.000 2.788 167 G HA2 0.556 4.517 3.960 0.002 0.000 0.293 167 G HA3 0.556 4.517 3.960 0.002 0.000 0.293 167 G C -1.737 173.182 174.900 0.032 0.000 1.392 167 G CA -0.740 44.372 45.100 0.019 0.000 0.810 167 G HN 0.691 nan 8.290 nan 0.000 0.508 168 K N -0.226 120.195 120.400 0.036 0.000 2.502 168 K HA 0.631 4.952 4.320 0.002 0.000 0.254 168 K C 0.501 177.128 176.600 0.046 0.000 0.947 168 K CA -0.385 55.927 56.287 0.041 0.000 0.834 168 K CB 1.726 34.253 32.500 0.045 0.000 1.112 168 K HN 0.510 nan 8.250 nan 0.000 0.427 169 A N 3.287 126.136 122.820 0.048 0.000 1.919 169 A HA 0.137 4.458 4.320 0.002 0.000 0.211 169 A C 0.255 177.873 177.584 0.056 0.000 1.310 169 A CA 0.652 52.725 52.037 0.059 0.000 0.651 169 A CB 0.225 19.260 19.000 0.058 0.000 0.996 169 A HN 0.704 nan 8.150 nan 0.000 0.479 170 D N -0.876 119.549 120.400 0.042 0.000 2.749 170 D HA 0.406 5.047 4.640 0.002 0.000 0.338 170 D C 0.728 177.046 176.300 0.030 0.000 1.236 170 D CA 0.651 54.671 54.000 0.034 0.000 0.845 170 D CB 0.343 41.158 40.800 0.025 0.000 1.080 170 D HN 0.593 nan 8.370 nan 0.000 0.497 171 G N 0.055 108.875 108.800 0.034 0.000 2.189 171 G HA2 -0.300 3.661 3.960 0.002 0.000 0.267 171 G HA3 -0.300 3.661 3.960 0.002 0.000 0.267 171 G C 0.504 175.422 174.900 0.031 0.000 0.975 171 G CA 0.414 45.533 45.100 0.032 0.000 0.644 171 G HN 0.389 nan 8.290 nan 0.000 0.537 172 V N 1.398 121.331 119.914 0.032 0.000 2.472 172 V HA 0.582 4.703 4.120 0.002 0.000 0.290 172 V C 0.799 176.914 176.094 0.034 0.000 1.037 172 V CA -0.838 61.480 62.300 0.030 0.000 0.908 172 V CB 1.794 33.633 31.823 0.027 0.000 0.985 172 V HN 0.288 nan 8.190 nan 0.000 0.454 173 I N 6.025 126.615 120.570 0.034 0.000 2.416 173 I HA 0.336 4.508 4.170 0.002 0.000 0.288 173 I C 0.051 176.188 176.117 0.033 0.000 1.051 173 I CA 0.385 61.706 61.300 0.036 0.000 1.375 173 I CB 0.494 38.517 38.000 0.038 0.000 1.407 173 I HN 0.573 nan 8.210 nan 0.000 0.516 174 I N 4.556 125.146 120.570 0.034 0.000 2.846 174 I HA 0.642 4.814 4.170 0.002 0.000 0.307 174 I C -1.172 174.965 176.117 0.033 0.000 1.053 174 I CA -1.162 60.158 61.300 0.034 0.000 1.050 174 I CB 2.039 40.061 38.000 0.036 0.000 1.239 174 I HN 0.328 nan 8.210 nan 0.000 0.439 175 L N 3.578 124.822 121.223 0.036 0.000 2.322 175 L HA 0.569 4.910 4.340 0.002 0.000 0.281 175 L C -0.849 176.046 176.870 0.043 0.000 1.014 175 L CA 0.328 55.191 54.840 0.038 0.000 0.815 175 L CB 1.140 43.224 42.059 0.041 0.000 1.247 175 L HN 0.808 nan 8.230 nan 0.000 0.421 176 D N 3.561 123.985 120.400 0.039 0.000 4.621 176 D HA -0.172 4.470 4.640 0.002 0.000 0.241 176 D C -1.241 175.085 176.300 0.044 0.000 1.065 176 D CA 0.804 54.831 54.000 0.045 0.000 1.247 176 D CB -0.158 40.682 40.800 0.066 0.000 0.793 176 D HN 0.491 nan 8.370 nan 0.000 0.391 177 L N 2.798 124.041 121.223 0.034 0.000 2.375 177 L HA 0.399 4.740 4.340 0.002 0.000 0.271 177 L C 1.508 178.401 176.870 0.039 0.000 1.107 177 L CA -0.750 54.110 54.840 0.034 0.000 0.806 177 L CB 0.804 42.877 42.059 0.023 0.000 1.146 177 L HN 0.323 nan 8.230 nan 0.000 0.447 178 N N 0.922 119.650 118.700 0.046 0.000 2.381 178 N HA -0.031 4.710 4.740 0.002 0.000 0.254 178 N C 0.874 176.409 175.510 0.041 0.000 1.264 178 N CA -0.619 52.461 53.050 0.049 0.000 0.942 178 N CB 1.104 39.627 38.487 0.060 0.000 1.190 178 N HN 0.622 nan 8.380 nan 0.000 0.495 179 E N 0.719 120.943 120.200 0.040 0.000 2.110 179 E HA -0.165 4.186 4.350 0.002 0.000 0.193 179 E C 1.233 177.850 176.600 0.029 0.000 0.988 179 E CA 1.596 58.010 56.400 0.022 0.000 0.804 179 E CB -0.209 29.506 29.700 0.024 0.000 0.745 179 E HN 0.610 nan 8.360 nan 0.000 0.458 180 T N 0.780 115.384 114.554 0.084 0.000 2.746 180 T HA -0.127 4.224 4.350 0.002 0.000 0.267 180 T C 1.744 176.562 174.700 0.196 0.000 1.039 180 T CA 1.495 63.703 62.100 0.180 0.000 1.142 180 T CB -0.197 68.785 68.868 0.191 0.000 0.866 180 T HN 0.277 nan 8.240 nan 0.000 0.444 181 E N 0.741 121.013 120.200 0.120 0.000 2.106 181 E HA -0.120 4.231 4.350 0.002 0.000 0.192 181 E C 2.139 178.773 176.600 0.057 0.000 0.984 181 E CA 0.733 57.195 56.400 0.104 0.000 0.806 181 E CB -0.054 29.689 29.700 0.073 0.000 0.750 181 E HN 0.358 nan 8.360 nan 0.000 0.458 182 D N 0.266 120.674 120.400 0.013 0.000 2.117 182 D HA -0.158 4.483 4.640 0.002 0.000 0.198 182 D C 1.939 178.178 176.300 -0.100 0.000 0.982 182 D CA 0.876 54.855 54.000 -0.035 0.000 0.828 182 D CB 0.147 40.923 40.800 -0.040 0.000 0.967 182 D HN 0.072 nan 8.370 nan 0.000 0.464 183 M N -0.771 118.722 119.600 -0.178 0.000 2.084 183 M HA -0.194 4.287 4.480 0.002 0.000 0.259 183 M C 1.818 177.821 176.300 -0.494 0.000 1.072 183 M CA 1.579 56.591 55.300 -0.480 0.000 1.107 183 M CB -1.119 31.006 32.600 -0.792 0.000 1.299 183 M HN 0.223 nan 8.290 nan 0.000 0.413 184 W N -0.452 120.850 121.300 0.004 0.000 3.220 184 W HA 0.339 5.000 4.660 0.001 0.000 0.328 184 W C 1.208 177.729 176.519 0.004 0.000 1.205 184 W CA -0.326 57.022 57.345 0.004 0.000 1.773 184 W CB -0.391 29.072 29.460 0.005 0.000 1.086 184 W HN 0.181 nan 8.180 nan 0.000 0.622 185 G N 0.771 109.668 108.800 0.162 0.000 2.539 185 G HA2 0.107 4.068 3.960 0.002 0.000 0.258 185 G HA3 0.107 4.068 3.960 0.002 0.000 0.258 185 G C 0.361 175.304 174.900 0.072 0.000 1.202 185 G CA -0.271 44.894 45.100 0.107 0.000 0.851 185 G HN 0.097 nan 8.290 nan 0.000 0.556 186 E N 0.154 120.391 120.200 0.062 0.000 2.077 186 E HA 0.162 4.513 4.350 0.002 0.000 0.193 186 E C 1.269 177.884 176.600 0.025 0.000 0.989 186 E CA 1.594 58.021 56.400 0.044 0.000 0.800 186 E CB 0.078 29.803 29.700 0.042 0.000 0.746 186 E HN 0.606 nan 8.360 nan 0.000 0.452 187 A N 0.220 123.054 122.820 0.023 0.000 2.539 187 A HA 0.561 4.882 4.320 0.002 0.000 0.296 187 A C -1.660 175.924 177.584 -0.001 0.000 1.073 187 A CA -0.713 51.329 52.037 0.009 0.000 0.700 187 A CB 1.646 20.659 19.000 0.021 0.000 1.296 187 A HN -0.009 nan 8.150 nan 0.000 0.405 188 D N 1.069 121.456 120.400 -0.022 0.000 2.602 188 D HA 0.448 5.089 4.640 0.002 0.000 0.245 188 D C -1.087 175.173 176.300 -0.067 0.000 1.325 188 D CA -0.010 53.968 54.000 -0.037 0.000 0.952 188 D CB 1.001 41.775 40.800 -0.043 0.000 1.317 188 D HN 0.495 nan 8.370 nan 0.000 0.577 189 M N 5.704 125.255 119.600 -0.083 0.000 1.987 189 M HA 0.396 4.877 4.480 0.002 0.000 0.298 189 M C -2.794 173.389 176.300 -0.196 0.000 0.892 189 M CA -1.804 53.398 55.300 -0.163 0.000 0.885 189 M CB 1.850 34.361 32.600 -0.149 0.000 1.469 189 M HN 0.082 nan 8.290 nan 0.000 0.389 190 P HA 0.295 nan 4.420 nan 0.000 0.276 190 P C -1.133 176.031 177.300 -0.227 0.000 1.235 190 P CA 0.181 63.183 63.100 -0.162 0.000 0.772 190 P CB 0.803 32.427 31.700 -0.127 0.000 0.871 191 I N 2.220 122.714 120.570 -0.128 0.000 2.499 191 I HA 0.576 4.747 4.170 0.002 0.000 0.288 191 I C -0.259 175.875 176.117 0.028 0.000 1.048 191 I CA -0.873 60.404 61.300 -0.038 0.000 1.062 191 I CB 2.235 40.274 38.000 0.065 0.000 1.238 191 I HN 0.291 nan 8.210 nan 0.000 0.426 192 A N 7.795 130.653 122.820 0.064 0.000 2.355 192 A HA 0.945 5.266 4.320 0.002 0.000 0.317 192 A C -0.714 176.903 177.584 0.056 0.000 1.094 192 A CA -0.571 51.488 52.037 0.037 0.000 0.764 192 A CB 1.656 20.661 19.000 0.009 0.000 1.230 192 A HN 0.701 nan 8.150 nan 0.000 0.448 193 M N 1.755 121.365 119.600 0.017 0.000 2.619 193 M HA 0.457 4.938 4.480 0.002 0.000 0.297 193 M C -0.825 175.442 176.300 -0.055 0.000 1.229 193 M CA -0.334 54.960 55.300 -0.010 0.000 0.860 193 M CB 2.308 34.884 32.600 -0.040 0.000 1.741 193 M HN 0.683 nan 8.290 nan 0.000 0.462 194 M N 2.471 122.027 119.600 -0.073 0.000 2.589 194 M HA 0.225 4.706 4.480 0.002 0.000 0.340 194 M C -1.906 174.258 176.300 -0.226 0.000 1.308 194 M CA -1.605 53.626 55.300 -0.115 0.000 1.332 194 M CB 0.461 33.029 32.600 -0.053 0.000 1.219 194 M HN 0.207 nan 8.290 nan 0.000 0.467 195 P HA -0.100 nan 4.420 nan 0.000 0.216 195 P C 1.065 178.122 177.300 -0.403 0.000 1.150 195 P CA 1.310 64.098 63.100 -0.520 0.000 0.837 195 P CB 0.273 31.392 31.700 -0.967 0.000 0.786 196 S N -1.142 114.315 115.700 -0.405 0.000 2.453 196 S HA 0.028 4.499 4.470 0.002 0.000 0.231 196 S C 1.526 176.075 174.600 -0.085 0.000 1.005 196 S CA 0.847 58.959 58.200 -0.147 0.000 0.949 196 S CB -0.670 62.532 63.200 0.002 0.000 0.774 196 S HN 0.144 nan 8.310 nan 0.000 0.510 197 L N 0.451 121.617 121.223 -0.094 0.000 2.616 197 L HA 0.294 4.635 4.340 0.002 0.000 0.229 197 L C -0.082 176.751 176.870 -0.062 0.000 1.110 197 L CA -0.072 54.734 54.840 -0.057 0.000 0.884 197 L CB -0.471 41.565 42.059 -0.039 0.000 1.115 197 L HN 0.200 nan 8.230 nan 0.000 0.481 198 N N 0.691 119.337 118.700 -0.091 0.000 2.740 198 N HA -0.171 4.570 4.740 0.002 0.000 0.248 198 N C -0.459 175.021 175.510 -0.050 0.000 1.062 198 N CA 0.242 53.243 53.050 -0.082 0.000 0.704 198 N CB -0.515 37.928 38.487 -0.074 0.000 0.968 198 N HN 0.288 nan 8.380 nan 0.000 0.547 199 Q N 0.519 120.292 119.800 -0.045 0.000 2.333 199 Q HA 0.388 4.729 4.340 0.002 0.000 0.265 199 Q C -0.400 175.603 176.000 0.005 0.000 0.989 199 Q CA -0.516 55.277 55.803 -0.017 0.000 0.842 199 Q CB 2.033 30.761 28.738 -0.017 0.000 1.262 199 Q HN 0.095 nan 8.270 nan 0.000 0.451 200 V N 3.044 122.978 119.914 0.035 0.000 2.408 200 V HA 0.095 4.217 4.120 0.002 0.000 0.267 200 V C 1.185 177.318 176.094 0.066 0.000 1.047 200 V CA 0.274 62.623 62.300 0.081 0.000 0.937 200 V CB 1.058 32.956 31.823 0.125 0.000 0.999 200 V HN 0.826 nan 8.190 nan 0.000 0.472 201 T N 4.708 119.302 114.554 0.067 0.000 2.983 201 T HA 0.252 4.604 4.350 0.002 0.000 0.250 201 T C 0.307 175.043 174.700 0.060 0.000 1.037 201 T CA 0.682 62.810 62.100 0.047 0.000 1.142 201 T CB 0.081 68.966 68.868 0.028 0.000 0.876 201 T HN 0.396 nan 8.240 nan 0.000 0.455 202 L N 0.678 121.954 121.223 0.088 0.000 2.401 202 L HA 0.683 5.024 4.340 0.002 0.000 0.266 202 L C -2.075 174.909 176.870 0.190 0.000 0.991 202 L CA -1.099 53.796 54.840 0.092 0.000 0.818 202 L CB 2.323 44.398 42.059 0.028 0.000 1.321 202 L HN 0.149 nan 8.230 nan 0.000 0.413 203 F N 3.461 123.410 119.950 -0.002 0.000 2.722 203 F HA 0.476 5.004 4.527 0.002 0.000 0.336 203 F C -1.074 174.720 175.800 -0.010 0.000 1.216 203 F CA -0.072 57.933 58.000 0.008 0.000 1.065 203 F CB 1.598 40.610 39.000 0.020 0.000 1.325 203 F HN 0.482 nan 8.300 nan 0.000 0.524 204 Q N 4.424 124.047 119.800 -0.294 0.000 2.456 204 Q HA 0.758 5.099 4.340 0.002 0.000 0.284 204 Q C -2.101 173.740 176.000 -0.265 0.000 1.061 204 Q CA -1.298 54.403 55.803 -0.170 0.000 0.799 204 Q CB 3.494 32.162 28.738 -0.117 0.000 1.445 204 Q HN 0.633 nan 8.270 nan 0.000 0.411 205 L N 1.896 123.042 121.223 -0.129 0.000 2.476 205 L HA 0.510 4.852 4.340 0.002 0.000 0.269 205 L C -2.060 174.769 176.870 -0.068 0.000 0.965 205 L CA -0.164 54.613 54.840 -0.105 0.000 0.845 205 L CB 1.816 43.837 42.059 -0.063 0.000 1.259 205 L HN 0.748 nan 8.230 nan 0.000 0.403 206 N N 3.718 122.378 118.700 -0.066 0.000 2.342 206 N HA 0.948 5.690 4.740 0.002 0.000 0.293 206 N C 0.039 175.525 175.510 -0.041 0.000 1.026 206 N CA -0.082 52.936 53.050 -0.053 0.000 0.857 206 N CB 2.179 40.631 38.487 -0.058 0.000 1.256 206 N HN 1.030 nan 8.380 nan 0.000 0.484 207 G N -0.125 108.656 108.800 -0.032 0.000 2.342 207 G HA2 0.140 4.101 3.960 0.002 0.000 0.220 207 G HA3 0.140 4.101 3.960 0.002 0.000 0.220 207 G C -1.415 173.477 174.900 -0.013 0.000 1.243 207 G CA -0.474 44.615 45.100 -0.018 0.000 1.083 207 G HN 0.839 nan 8.290 nan 0.000 0.500 208 S N -0.492 115.208 115.700 0.000 0.000 2.547 208 S HA 0.835 5.306 4.470 0.002 0.000 0.281 208 S C -0.455 174.156 174.600 0.019 0.000 1.118 208 S CA -0.328 57.874 58.200 0.003 0.000 0.947 208 S CB 0.980 64.184 63.200 0.006 0.000 1.053 208 S HN 0.735 nan 8.310 nan 0.000 0.482 209 M N 2.760 122.371 119.600 0.019 0.000 2.413 209 M HA 0.282 4.763 4.480 0.002 0.000 0.287 209 M C -0.401 175.926 176.300 0.045 0.000 1.186 209 M CA -0.640 54.689 55.300 0.049 0.000 0.927 209 M CB 2.510 35.167 32.600 0.094 0.000 1.715 209 M HN 0.769 nan 8.290 nan 0.000 0.478 210 T N -1.157 113.435 114.554 0.062 0.000 2.899 210 T HA 0.350 4.701 4.350 0.002 0.000 0.295 210 T C -2.165 172.598 174.700 0.105 0.000 1.033 210 T CA -1.323 60.812 62.100 0.060 0.000 1.084 210 T CB 0.751 69.651 68.868 0.054 0.000 0.979 210 T HN 0.362 nan 8.240 nan 0.000 0.532 211 P HA -0.109 nan 4.420 nan 0.000 0.217 211 P C 0.836 178.283 177.300 0.246 0.000 1.148 211 P CA 1.135 64.329 63.100 0.158 0.000 0.834 211 P CB 0.046 31.799 31.700 0.088 0.000 0.783 212 D N -0.609 119.882 120.400 0.151 0.000 2.137 212 D HA -0.102 4.540 4.640 0.002 0.000 0.202 212 D C 1.865 178.232 176.300 0.113 0.000 0.970 212 D CA 0.870 54.941 54.000 0.119 0.000 0.837 212 D CB -0.758 40.088 40.800 0.077 0.000 0.981 212 D HN 0.281 nan 8.370 nan 0.000 0.475 213 E N 0.298 120.568 120.200 0.118 0.000 2.049 213 E HA -0.195 4.156 4.350 0.002 0.000 0.198 213 E C 1.925 178.608 176.600 0.138 0.000 1.007 213 E CA 0.829 57.294 56.400 0.108 0.000 0.809 213 E CB -0.347 29.415 29.700 0.103 0.000 0.749 213 E HN 0.234 nan 8.360 nan 0.000 0.450 214 F N 1.793 121.770 119.950 0.044 0.000 2.087 214 F HA -0.273 4.255 4.527 0.002 0.000 0.299 214 F C 2.214 178.072 175.800 0.096 0.000 1.100 214 F CA 1.796 59.821 58.000 0.043 0.000 1.226 214 F CB -0.135 38.868 39.000 0.006 0.000 0.983 214 F HN -0.201 nan 8.300 nan 0.000 0.479 215 R N -0.272 120.103 120.500 -0.208 0.000 2.148 215 R HA -0.119 4.222 4.340 0.002 0.000 0.227 215 R C 2.324 178.620 176.300 -0.006 0.000 1.103 215 R CA 1.570 57.566 56.100 -0.173 0.000 0.983 215 R CB -0.226 30.081 30.300 0.012 0.000 0.874 215 R HN 0.511 nan 8.270 nan 0.000 0.451 216 Q N -0.572 119.237 119.800 0.015 0.000 2.049 216 Q HA -0.029 4.312 4.340 0.002 0.000 0.198 216 Q C 2.170 178.191 176.000 0.035 0.000 0.971 216 Q CA 1.361 57.179 55.803 0.026 0.000 0.833 216 Q CB -0.072 28.685 28.738 0.033 0.000 0.896 216 Q HN 0.315 nan 8.270 nan 0.000 0.434 217 A N 0.658 123.505 122.820 0.044 0.000 1.986 217 A HA -0.218 4.103 4.320 0.002 0.000 0.220 217 A C 1.846 179.494 177.584 0.106 0.000 1.171 217 A CA 1.168 53.240 52.037 0.059 0.000 0.640 217 A CB -0.730 18.309 19.000 0.065 0.000 0.811 217 A HN 0.411 nan 8.150 nan 0.000 0.451 218 F N 1.182 121.038 119.950 -0.157 0.000 2.134 218 F HA -0.129 4.399 4.527 0.002 0.000 0.299 218 F C 1.773 177.518 175.800 -0.091 0.000 1.097 218 F CA 1.697 59.599 58.000 -0.163 0.000 1.264 218 F CB -0.392 38.385 39.000 -0.372 0.000 1.001 218 F HN 0.289 nan 8.300 nan 0.000 0.479 219 D N -0.259 120.102 120.400 -0.065 0.000 2.194 219 D HA -0.105 4.536 4.640 0.002 0.000 0.204 219 D C 2.313 178.563 176.300 -0.083 0.000 0.964 219 D CA 0.669 54.579 54.000 -0.150 0.000 0.846 219 D CB -0.248 40.494 40.800 -0.098 0.000 0.962 219 D HN 0.291 nan 8.370 nan 0.000 0.490 220 L N 1.235 122.442 121.223 -0.025 0.000 2.072 220 L HA -0.005 4.336 4.340 0.002 0.000 0.205 220 L C 2.211 179.079 176.870 -0.003 0.000 1.079 220 L CA 1.501 56.337 54.840 -0.007 0.000 0.752 220 L CB -0.674 41.394 42.059 0.014 0.000 0.906 220 L HN -0.083 nan 8.230 nan 0.000 0.436 221 A N -0.926 121.903 122.820 0.015 0.000 1.917 221 A HA -0.193 4.128 4.320 0.002 0.000 0.219 221 A C 2.281 179.862 177.584 -0.005 0.000 1.182 221 A CA 2.191 54.245 52.037 0.028 0.000 0.633 221 A CB -1.226 17.825 19.000 0.085 0.000 0.819 221 A HN 0.312 nan 8.150 nan 0.000 0.448 222 V N 0.255 120.133 119.914 -0.060 0.000 2.287 222 V HA -0.333 3.788 4.120 0.002 0.000 0.248 222 V C 2.491 178.548 176.094 -0.061 0.000 1.053 222 V CA 2.514 64.756 62.300 -0.096 0.000 1.027 222 V CB -0.731 30.977 31.823 -0.190 0.000 0.646 222 V HN 0.590 nan 8.190 nan 0.000 0.447 223 K N 0.101 120.471 120.400 -0.050 0.000 2.063 223 K HA -0.146 4.175 4.320 0.002 0.000 0.208 223 K C 2.256 178.853 176.600 -0.005 0.000 1.048 223 K CA 1.572 57.843 56.287 -0.026 0.000 0.928 223 K CB -0.704 31.786 32.500 -0.018 0.000 0.713 223 K HN 0.573 nan 8.250 nan 0.000 0.442 224 G N 1.592 110.395 108.800 0.005 0.000 2.421 224 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 224 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 224 G C 1.542 176.454 174.900 0.019 0.000 1.171 224 G CA 0.616 45.729 45.100 0.022 0.000 0.775 224 G HN 0.130 nan 8.290 nan 0.000 0.543 225 I N 1.102 121.679 120.570 0.012 0.000 2.208 225 I HA -0.222 3.949 4.170 0.002 0.000 0.245 225 I C 2.514 178.651 176.117 0.034 0.000 1.097 225 I CA 0.941 62.251 61.300 0.016 0.000 1.363 225 I CB -0.175 37.818 38.000 -0.012 0.000 1.051 225 I HN 0.082 nan 8.210 nan 0.000 0.413 226 N N 0.769 119.476 118.700 0.012 0.000 2.166 226 N HA -0.131 4.610 4.740 0.002 0.000 0.186 226 N C 1.856 177.399 175.510 0.055 0.000 1.019 226 N CA 1.404 54.479 53.050 0.041 0.000 0.856 226 N CB -0.254 38.237 38.487 0.006 0.000 0.993 226 N HN 0.373 nan 8.380 nan 0.000 0.426 227 I N 0.650 121.220 120.570 -0.001 0.000 2.286 227 I HA -0.152 4.019 4.170 0.002 0.000 0.245 227 I C 1.977 178.013 176.117 -0.135 0.000 1.104 227 I CA 0.667 61.918 61.300 -0.081 0.000 1.397 227 I CB -0.080 37.861 38.000 -0.097 0.000 1.072 227 I HN 0.017 nan 8.210 nan 0.000 0.417 228 I N -0.376 120.164 120.570 -0.051 0.000 2.226 228 I HA -0.340 3.831 4.170 0.002 0.000 0.245 228 I C 2.597 178.751 176.117 0.062 0.000 1.100 228 I CA 1.464 62.762 61.300 -0.004 0.000 1.374 228 I CB -0.511 37.547 38.000 0.097 0.000 1.057 228 I HN 0.207 nan 8.210 nan 0.000 0.413 229 Y N 2.575 122.856 120.300 -0.032 0.000 2.151 229 Y HA -0.335 4.216 4.550 0.002 0.000 0.284 229 Y C 2.367 178.244 175.900 -0.038 0.000 1.166 229 Y CA 1.781 59.870 58.100 -0.019 0.000 1.163 229 Y CB -0.555 37.893 38.460 -0.020 0.000 0.974 229 Y HN 0.222 nan 8.280 nan 0.000 0.511 230 N N 0.215 118.859 118.700 -0.092 0.000 2.149 230 N HA -0.181 4.560 4.740 0.002 0.000 0.188 230 N C 1.872 177.261 175.510 -0.202 0.000 1.019 230 N CA 1.762 54.703 53.050 -0.183 0.000 0.857 230 N CB -0.583 37.836 38.487 -0.113 0.000 0.997 230 N HN 0.429 nan 8.380 nan 0.000 0.426 231 L N 0.857 121.965 121.223 -0.191 0.000 2.156 231 L HA -0.038 4.303 4.340 0.002 0.000 0.208 231 L C 2.075 178.857 176.870 -0.146 0.000 1.095 231 L CA 0.839 55.566 54.840 -0.189 0.000 0.770 231 L CB -0.286 41.627 42.059 -0.244 0.000 0.914 231 L HN 0.156 nan 8.230 nan 0.000 0.439 232 E N -0.071 120.061 120.200 -0.113 0.000 2.051 232 E HA -0.191 4.160 4.350 0.002 0.000 0.192 232 E C 2.365 178.881 176.600 -0.140 0.000 0.991 232 E CA 0.827 57.185 56.400 -0.069 0.000 0.799 232 E CB -0.016 29.690 29.700 0.009 0.000 0.748 232 E HN 0.313 nan 8.360 nan 0.000 0.449 233 R N 0.794 121.135 120.500 -0.265 0.000 2.081 233 R HA -0.148 4.193 4.340 0.002 0.000 0.235 233 R C 2.232 178.445 176.300 -0.145 0.000 1.131 233 R CA 1.139 57.093 56.100 -0.244 0.000 0.960 233 R CB -0.364 29.722 30.300 -0.356 0.000 0.856 233 R HN 0.175 nan 8.270 nan 0.000 0.436 234 E N 0.746 120.863 120.200 -0.138 0.000 2.058 234 E HA -0.136 4.216 4.350 0.002 0.000 0.194 234 E C 1.762 178.318 176.600 -0.073 0.000 0.997 234 E CA 1.735 58.077 56.400 -0.096 0.000 0.801 234 E CB -0.210 29.430 29.700 -0.101 0.000 0.746 234 E HN 0.310 nan 8.360 nan 0.000 0.450 235 A N -0.167 122.604 122.820 -0.082 0.000 2.067 235 A HA -0.097 4.224 4.320 0.002 0.000 0.219 235 A C 2.040 179.609 177.584 -0.025 0.000 1.158 235 A CA 1.008 53.010 52.037 -0.058 0.000 0.661 235 A CB -0.449 18.505 19.000 -0.076 0.000 0.801 235 A HN 0.338 nan 8.150 nan 0.000 0.452 236 L N -0.927 120.275 121.223 -0.035 0.000 2.109 236 L HA 0.009 4.351 4.340 0.002 0.000 0.207 236 L C 2.212 179.074 176.870 -0.014 0.000 1.086 236 L CA 1.891 56.719 54.840 -0.020 0.000 0.760 236 L CB -0.476 41.564 42.059 -0.032 0.000 0.910 236 L HN 0.211 nan 8.230 nan 0.000 0.437 237 K N -0.677 119.710 120.400 -0.023 0.000 1.984 237 K HA -0.049 4.273 4.320 0.002 0.000 0.209 237 K C 2.019 178.619 176.600 -0.000 0.000 1.046 237 K CA 1.664 57.942 56.287 -0.014 0.000 0.934 237 K CB -0.266 32.220 32.500 -0.022 0.000 0.717 237 K HN 0.427 nan 8.250 nan 0.000 0.438 238 S N -1.071 114.631 115.700 0.004 0.000 2.540 238 S HA 0.235 4.706 4.470 0.002 0.000 0.218 238 S C 0.527 175.159 174.600 0.054 0.000 0.977 238 S CA 0.030 58.245 58.200 0.025 0.000 0.918 238 S CB 0.421 63.636 63.200 0.025 0.000 0.806 238 S HN 0.179 nan 8.310 nan 0.000 0.496 239 K N -0.984 119.444 120.400 0.047 0.000 3.596 239 K HA -0.206 4.115 4.320 0.002 0.000 0.295 239 K C -0.681 176.012 176.600 0.154 0.000 1.230 239 K CA 1.796 58.127 56.287 0.073 0.000 1.029 239 K CB -1.724 30.812 32.500 0.059 0.000 1.303 239 K HN 0.708 nan 8.250 nan 0.000 0.442 240 Y N -0.787 119.496 120.300 -0.028 0.000 2.401 240 Y HA 0.556 5.107 4.550 0.002 0.000 0.330 240 Y C -1.459 174.420 175.900 -0.035 0.000 1.071 240 Y CA -1.084 56.997 58.100 -0.032 0.000 1.049 240 Y CB 1.781 40.228 38.460 -0.023 0.000 1.239 240 Y HN -0.218 nan 8.280 nan 0.000 0.437 241 V N 5.906 125.470 119.914 -0.584 0.000 2.686 241 V HA 0.473 4.594 4.120 0.002 0.000 0.306 241 V C -1.166 174.607 176.094 -0.535 0.000 1.065 241 V CA -0.795 61.239 62.300 -0.443 0.000 0.894 241 V CB 2.185 33.861 31.823 -0.246 0.000 1.004 241 V HN 0.756 nan 8.190 nan 0.000 0.424 242 E N 3.612 123.605 120.200 -0.344 0.000 2.244 242 E HA 0.438 4.789 4.350 0.002 0.000 0.260 242 E C -1.907 174.685 176.600 -0.013 0.000 0.884 242 E CA -0.479 55.797 56.400 -0.208 0.000 0.777 242 E CB 2.418 31.991 29.700 -0.211 0.000 1.197 242 E HN 0.519 nan 8.360 nan 0.000 0.416 243 F N 2.705 122.569 119.950 -0.144 0.000 2.445 243 F HA 0.440 4.968 4.527 0.002 0.000 0.348 243 F C -0.135 175.629 175.800 -0.060 0.000 1.125 243 F CA -0.611 57.334 58.000 -0.092 0.000 0.983 243 F CB 0.571 39.518 39.000 -0.089 0.000 1.198 243 F HN 0.310 nan 8.300 nan 0.000 0.436 244 K N 4.668 124.717 120.400 -0.585 0.000 2.412 244 K HA 0.269 4.590 4.320 0.002 0.000 0.281 244 K C 0.043 176.156 176.600 -0.812 0.000 1.027 244 K CA -0.058 55.923 56.287 -0.510 0.000 0.989 244 K CB -0.449 31.857 32.500 -0.323 0.000 0.935 244 K HN 0.821 nan 8.250 nan 0.000 0.475 245 E N 1.218 121.168 120.200 -0.416 0.000 2.452 245 E HA 0.221 4.572 4.350 0.002 0.000 0.261 245 E C 0.130 176.590 176.600 -0.233 0.000 0.987 245 E CA 0.186 56.431 56.400 -0.259 0.000 0.926 245 E CB 0.178 29.833 29.700 -0.075 0.000 0.934 245 E HN 0.776 nan 8.360 nan 0.000 0.452 246 E N 1.155 121.298 120.200 -0.095 0.000 2.429 246 E HA 0.331 4.682 4.350 0.002 0.000 0.277 246 E C -0.692 175.961 176.600 0.088 0.000 1.130 246 E CA -1.125 55.262 56.400 -0.022 0.000 0.875 246 E CB 0.120 29.769 29.700 -0.086 0.000 1.443 246 E HN 0.557 nan 8.360 nan 0.000 0.444 247 G N 0.686 109.523 108.800 0.062 0.000 2.380 247 G HA2 0.383 4.345 3.960 0.002 0.000 0.242 247 G HA3 0.383 4.345 3.960 0.002 0.000 0.242 247 G C 0.188 175.138 174.900 0.084 0.000 1.298 247 G CA -0.238 44.900 45.100 0.063 0.000 0.878 247 G HN 0.279 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.956 119.914 0.070 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.335 62.300 0.058 0.000 1.235 248 V CB 0.000 31.851 31.823 0.047 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556