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 2os1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITMKDIIRE GNPTLRAVAE EVPVPITEED RQLGEDMLTF LKNSQDPVKA DATA SEQUENCE EELQLRGGVG LAAPQLDISK RIIAVHVPXX XXXXXXXSLS TVMYNPKILS DATA SEQUENCE HSVQDVCLGE GEGCLSVDRD VPGYVVRHNK ITVSYFDMAG EKHKVRLKNY DATA SEQUENCE EAIVVQHEID HINGIMFYDH INKENPFALK EGVLVIEL 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 I N 3.223 123.824 120.570 0.052 0.000 2.533 2 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 2 I C 0.609 176.784 176.117 0.097 0.000 1.109 2 I CA 0.524 61.827 61.300 0.004 0.000 1.412 2 I CB 1.029 38.975 38.000 -0.091 0.000 1.396 2 I HN 0.897 nan 8.210 nan 0.000 0.543 3 T N 2.556 117.126 114.554 0.027 0.000 2.742 3 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 3 T C 0.943 175.650 174.700 0.012 0.000 1.025 3 T CA -0.972 61.191 62.100 0.104 0.000 1.020 3 T CB 1.181 70.106 68.868 0.094 0.000 1.317 3 T HN 0.299 nan 8.240 nan 0.000 0.538 4 M N 0.891 120.537 119.600 0.077 0.000 2.260 4 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 4 M C 2.121 178.412 176.300 -0.014 0.000 1.066 4 M CA 1.700 57.018 55.300 0.030 0.000 1.082 4 M CB -1.591 31.051 32.600 0.070 0.000 1.388 4 M HN 0.883 nan 8.290 nan 0.000 0.419 5 K N -0.304 120.091 120.400 -0.008 0.000 2.209 5 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 5 K C 0.886 177.463 176.600 -0.039 0.000 1.048 5 K CA 1.538 57.815 56.287 -0.015 0.000 0.940 5 K CB -0.327 32.169 32.500 -0.006 0.000 0.729 5 K HN 0.321 nan 8.250 nan 0.000 0.451 6 D N 0.911 121.269 120.400 -0.070 0.000 2.348 6 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 6 D C 0.503 176.730 176.300 -0.122 0.000 0.998 6 D CA 0.397 54.340 54.000 -0.094 0.000 0.873 6 D CB 0.245 40.975 40.800 -0.117 0.000 0.925 6 D HN 0.278 nan 8.370 nan 0.000 0.524 7 I N 3.284 123.773 120.570 -0.134 0.000 2.322 7 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 7 I C 0.923 176.997 176.117 -0.071 0.000 1.060 7 I CA -0.613 60.606 61.300 -0.135 0.000 1.309 7 I CB 0.745 38.650 38.000 -0.159 0.000 1.415 7 I HN -0.141 nan 8.210 nan 0.000 0.492 8 I N 4.739 125.269 120.570 -0.066 0.000 2.882 8 I HA 0.393 4.562 4.170 -0.000 0.000 0.286 8 I C 0.071 176.182 176.117 -0.010 0.000 1.139 8 I CA -0.485 60.795 61.300 -0.034 0.000 1.379 8 I CB 0.449 38.429 38.000 -0.034 0.000 1.410 8 I HN 0.471 nan 8.210 nan 0.000 0.594 9 R N 2.338 122.844 120.500 0.010 0.000 2.902 9 R HA 0.349 4.689 4.340 -0.000 0.000 0.258 9 R C -0.713 175.616 176.300 0.049 0.000 1.071 9 R CA -1.131 54.992 56.100 0.038 0.000 1.024 9 R CB 0.605 30.927 30.300 0.037 0.000 1.184 9 R HN 0.795 nan 8.270 nan 0.000 0.492 10 E N 0.175 120.423 120.200 0.081 0.000 2.708 10 E HA 0.011 4.361 4.350 -0.000 0.000 0.260 10 E C 0.414 177.041 176.600 0.046 0.000 0.937 10 E CA 1.517 57.971 56.400 0.090 0.000 0.953 10 E CB 0.039 29.803 29.700 0.106 0.000 0.915 10 E HN 0.746 nan 8.360 nan 0.000 0.487 11 G N 4.215 113.039 108.800 0.041 0.000 2.391 11 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.204 11 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.204 11 G C 0.181 175.089 174.900 0.015 0.000 1.012 11 G CA -0.041 45.070 45.100 0.019 0.000 0.651 11 G HN 0.639 nan 8.290 nan 0.000 0.494 12 N N 2.551 121.260 118.700 0.016 0.000 2.420 12 N HA 0.278 5.018 4.740 -0.000 0.000 0.262 12 N C -0.376 175.139 175.510 0.008 0.000 1.144 12 N CA -1.002 52.052 53.050 0.007 0.000 0.952 12 N CB 1.823 40.312 38.487 0.002 0.000 1.081 12 N HN 0.191 nan 8.380 nan 0.000 0.480 13 P HA -0.126 nan 4.420 nan 0.000 0.220 13 P C 0.915 178.215 177.300 -0.000 0.000 1.144 13 P CA 1.226 64.327 63.100 0.002 0.000 0.800 13 P CB 0.195 31.894 31.700 -0.001 0.000 0.772 14 T N 0.662 115.214 114.554 -0.003 0.000 2.881 14 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 14 T C 1.838 176.536 174.700 -0.003 0.000 1.068 14 T CA 0.877 62.973 62.100 -0.007 0.000 1.131 14 T CB -0.637 68.222 68.868 -0.015 0.000 0.871 14 T HN 0.145 nan 8.240 nan 0.000 0.479 15 L N -0.057 121.168 121.223 0.004 0.000 2.362 15 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 15 L C 2.368 179.252 176.870 0.022 0.000 1.134 15 L CA 0.860 55.714 54.840 0.023 0.000 0.807 15 L CB -0.141 41.943 42.059 0.042 0.000 0.927 15 L HN 0.001 nan 8.230 nan 0.000 0.447 16 R N -0.432 120.071 120.500 0.005 0.000 2.397 16 R HA 0.307 4.646 4.340 -0.000 0.000 0.241 16 R C 0.380 176.674 176.300 -0.010 0.000 0.914 16 R CA 0.015 56.109 56.100 -0.010 0.000 1.071 16 R CB 0.232 30.525 30.300 -0.012 0.000 1.116 16 R HN 0.140 nan 8.270 nan 0.000 0.524 17 A N -0.155 122.663 122.820 -0.003 0.000 2.257 17 A HA 0.504 4.823 4.320 -0.000 0.000 0.289 17 A C -0.455 177.129 177.584 0.001 0.000 1.095 17 A CA -0.466 51.569 52.037 -0.003 0.000 0.836 17 A CB 0.787 19.786 19.000 -0.002 0.000 1.111 17 A HN 0.006 nan 8.150 nan 0.000 0.497 18 V N 1.487 121.402 119.914 0.002 0.000 2.364 18 V HA 0.468 4.588 4.120 -0.000 0.000 0.272 18 V C 0.923 177.023 176.094 0.010 0.000 1.036 18 V CA -0.180 62.124 62.300 0.007 0.000 0.880 18 V CB 0.483 32.310 31.823 0.007 0.000 0.991 18 V HN 1.097 nan 8.190 nan 0.000 0.460 19 A N 5.255 128.083 122.820 0.014 0.000 2.483 19 A HA 0.343 4.663 4.320 -0.000 0.000 0.238 19 A C 0.426 178.021 177.584 0.018 0.000 1.070 19 A CA -0.277 51.769 52.037 0.014 0.000 0.770 19 A CB 0.133 19.143 19.000 0.016 0.000 1.008 19 A HN 0.760 nan 8.150 nan 0.000 0.497 20 E N 0.997 121.207 120.200 0.016 0.000 2.331 20 E HA 0.177 4.527 4.350 -0.000 0.000 0.272 20 E C -0.008 176.607 176.600 0.026 0.000 1.036 20 E CA -0.321 56.089 56.400 0.018 0.000 0.864 20 E CB 0.907 30.615 29.700 0.012 0.000 1.035 20 E HN 0.693 nan 8.360 nan 0.000 0.408 21 E N 1.190 121.405 120.200 0.025 0.000 2.413 21 E HA 0.076 4.426 4.350 -0.000 0.000 0.263 21 E C -0.530 176.083 176.600 0.021 0.000 1.015 21 E CA -0.229 56.189 56.400 0.029 0.000 0.916 21 E CB 0.627 30.338 29.700 0.019 0.000 0.947 21 E HN 0.291 nan 8.360 nan 0.000 0.440 22 V N 1.936 121.868 119.914 0.030 0.000 2.713 22 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 22 V C -2.309 173.762 176.094 -0.037 0.000 1.052 22 V CA -2.259 60.056 62.300 0.025 0.000 0.967 22 V CB 1.187 33.070 31.823 0.101 0.000 1.019 22 V HN 0.663 nan 8.190 nan 0.000 0.459 23 P HA 0.387 nan 4.420 nan 0.000 0.270 23 P C -0.981 176.222 177.300 -0.162 0.000 1.223 23 P CA -0.085 62.960 63.100 -0.092 0.000 0.785 23 P CB 0.775 32.436 31.700 -0.065 0.000 0.923 24 V N 3.227 123.019 119.914 -0.202 0.000 2.623 24 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 24 V C -1.889 174.113 176.094 -0.154 0.000 1.054 24 V CA -1.416 60.724 62.300 -0.266 0.000 0.882 24 V CB 1.372 32.881 31.823 -0.524 0.000 1.002 24 V HN 0.673 nan 8.190 nan 0.000 0.424 25 P HA 0.213 nan 4.420 nan 0.000 0.266 25 P C -0.426 176.794 177.300 -0.133 0.000 1.193 25 P CA -0.311 62.727 63.100 -0.104 0.000 0.770 25 P CB 0.667 32.330 31.700 -0.061 0.000 0.836 26 I N 1.990 122.460 120.570 -0.167 0.000 2.683 26 I HA -0.011 4.158 4.170 -0.000 0.000 0.286 26 I C 1.660 177.691 176.117 -0.144 0.000 1.175 26 I CA 0.176 61.341 61.300 -0.225 0.000 1.429 26 I CB -0.342 37.411 38.000 -0.412 0.000 1.371 26 I HN 0.526 nan 8.210 nan 0.000 0.569 27 T N 2.884 117.376 114.554 -0.104 0.000 2.860 27 T HA 0.118 4.468 4.350 -0.000 0.000 0.299 27 T C 1.107 175.777 174.700 -0.049 0.000 1.045 27 T CA -0.538 61.527 62.100 -0.058 0.000 1.071 27 T CB 1.387 70.237 68.868 -0.030 0.000 0.985 27 T HN 0.506 nan 8.240 nan 0.000 0.537 28 E N 1.297 121.480 120.200 -0.028 0.000 2.204 28 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 28 E C 1.954 178.556 176.600 0.003 0.000 0.990 28 E CA 1.202 57.593 56.400 -0.015 0.000 0.821 28 E CB -0.166 29.529 29.700 -0.008 0.000 0.750 28 E HN 0.807 nan 8.360 nan 0.000 0.477 29 E N 0.738 120.942 120.200 0.007 0.000 2.046 29 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 29 E C 1.681 178.310 176.600 0.048 0.000 0.982 29 E CA 1.086 57.499 56.400 0.022 0.000 0.800 29 E CB -0.153 29.557 29.700 0.016 0.000 0.756 29 E HN 0.142 nan 8.360 nan 0.000 0.449 30 D N 0.132 120.567 120.400 0.057 0.000 2.178 30 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 30 D C 1.825 178.250 176.300 0.208 0.000 0.980 30 D CA 0.758 54.846 54.000 0.147 0.000 0.842 30 D CB -0.063 40.829 40.800 0.153 0.000 0.948 30 D HN 0.059 nan 8.370 nan 0.000 0.472 31 R N -0.038 120.504 120.500 0.070 0.000 2.066 31 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 31 R C 2.217 178.587 176.300 0.116 0.000 1.131 31 R CA 1.135 57.281 56.100 0.078 0.000 0.955 31 R CB -0.143 30.153 30.300 -0.006 0.000 0.851 31 R HN 0.064 nan 8.270 nan 0.000 0.432 32 Q N 0.911 120.754 119.800 0.073 0.000 2.084 32 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 32 Q C 1.910 177.950 176.000 0.066 0.000 0.978 32 Q CA 1.412 57.250 55.803 0.058 0.000 0.844 32 Q CB -0.296 28.464 28.738 0.037 0.000 0.898 32 Q HN 0.236 nan 8.270 nan 0.000 0.426 33 L N -0.160 121.108 121.223 0.075 0.000 2.012 33 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 33 L C 2.060 178.965 176.870 0.059 0.000 1.073 33 L CA 2.523 57.397 54.840 0.057 0.000 0.748 33 L CB -1.208 40.884 42.059 0.055 0.000 0.891 33 L HN 0.316 nan 8.230 nan 0.000 0.431 34 G N -1.101 107.769 108.800 0.118 0.000 2.440 34 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 34 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 34 G C 1.419 176.360 174.900 0.068 0.000 1.154 34 G CA 0.740 45.892 45.100 0.088 0.000 0.767 34 G HN 0.475 nan 8.290 nan 0.000 0.552 35 E N 1.092 121.343 120.200 0.085 0.000 2.058 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 35 E C 2.187 178.811 176.600 0.040 0.000 0.997 35 E CA 1.322 57.756 56.400 0.057 0.000 0.801 35 E CB -0.306 29.426 29.700 0.054 0.000 0.746 35 E HN 0.338 nan 8.360 nan 0.000 0.450 36 D N 0.259 120.684 120.400 0.042 0.000 2.178 36 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 36 D C 2.012 178.349 176.300 0.062 0.000 0.980 36 D CA 0.873 54.899 54.000 0.043 0.000 0.842 36 D CB -0.212 40.606 40.800 0.030 0.000 0.948 36 D HN 0.192 nan 8.370 nan 0.000 0.472 37 M N -0.319 119.307 119.600 0.043 0.000 2.132 37 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 37 M C 2.032 178.388 176.300 0.092 0.000 1.065 37 M CA 0.712 56.046 55.300 0.057 0.000 1.122 37 M CB -0.063 32.536 32.600 -0.002 0.000 1.365 37 M HN 0.006 nan 8.290 nan 0.000 0.411 38 L N -0.051 121.191 121.223 0.032 0.000 2.093 38 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 38 L C 2.286 179.119 176.870 -0.062 0.000 1.085 38 L CA 1.866 56.695 54.840 -0.019 0.000 0.755 38 L CB -0.779 41.265 42.059 -0.025 0.000 0.904 38 L HN 0.210 nan 8.230 nan 0.000 0.435 39 T N -0.671 113.875 114.554 -0.014 0.000 2.788 39 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 39 T C 1.608 176.295 174.700 -0.022 0.000 1.044 39 T CA 1.745 63.827 62.100 -0.031 0.000 1.139 39 T CB -0.496 68.377 68.868 0.008 0.000 0.867 39 T HN 0.415 nan 8.240 nan 0.000 0.454 40 F N 1.809 121.719 119.950 -0.068 0.000 2.102 40 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 40 F C 1.871 177.632 175.800 -0.064 0.000 1.105 40 F CA 1.124 59.091 58.000 -0.054 0.000 1.239 40 F CB -0.542 38.433 39.000 -0.041 0.000 0.991 40 F HN 0.046 nan 8.300 nan 0.000 0.474 41 L N 0.288 121.402 121.223 -0.182 0.000 2.042 41 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 41 L C 2.494 179.166 176.870 -0.330 0.000 1.076 41 L CA 1.774 56.453 54.840 -0.269 0.000 0.749 41 L CB -0.766 41.261 42.059 -0.052 0.000 0.893 41 L HN 0.119 nan 8.230 nan 0.000 0.432 42 K N -0.261 119.914 120.400 -0.376 0.000 2.057 42 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 42 K C 1.947 178.411 176.600 -0.226 0.000 1.049 42 K CA 1.308 57.378 56.287 -0.361 0.000 0.931 42 K CB -0.226 32.052 32.500 -0.370 0.000 0.714 42 K HN 0.255 nan 8.250 nan 0.000 0.440 43 N N 0.811 119.366 118.700 -0.241 0.000 2.120 43 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 43 N C 1.871 177.232 175.510 -0.248 0.000 1.024 43 N CA 1.754 54.683 53.050 -0.201 0.000 0.852 43 N CB -0.372 38.014 38.487 -0.168 0.000 1.003 43 N HN 0.222 nan 8.380 nan 0.000 0.424 44 S N 0.074 115.517 115.700 -0.428 0.000 2.447 44 S HA -0.064 4.406 4.470 -0.000 0.000 0.233 44 S C 1.601 176.082 174.600 -0.198 0.000 1.006 44 S CA 0.781 58.745 58.200 -0.393 0.000 0.957 44 S CB -0.112 62.690 63.200 -0.664 0.000 0.773 44 S HN 0.338 nan 8.310 nan 0.000 0.507 45 Q N 0.496 120.208 119.800 -0.147 0.000 2.384 45 Q HA 0.182 4.522 4.340 -0.000 0.000 0.207 45 Q C -0.308 175.669 176.000 -0.038 0.000 0.904 45 Q CA 0.091 55.861 55.803 -0.055 0.000 0.933 45 Q CB 0.182 28.932 28.738 0.020 0.000 1.077 45 Q HN 0.514 nan 8.270 nan 0.000 0.522 46 D N 0.964 121.329 120.400 -0.059 0.000 2.336 46 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 46 D C -1.950 174.328 176.300 -0.038 0.000 1.213 46 D CA -2.186 51.791 54.000 -0.040 0.000 0.870 46 D CB 1.545 42.317 40.800 -0.047 0.000 1.076 46 D HN -0.141 nan 8.370 nan 0.000 0.483 47 P HA -0.195 nan 4.420 nan 0.000 0.216 47 P C 1.457 178.745 177.300 -0.020 0.000 1.154 47 P CA 0.787 63.875 63.100 -0.020 0.000 0.865 47 P CB 0.370 32.062 31.700 -0.013 0.000 0.789 48 V N -0.079 119.824 119.914 -0.018 0.000 2.283 48 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 48 V C 2.315 178.398 176.094 -0.019 0.000 1.039 48 V CA 1.639 63.930 62.300 -0.015 0.000 1.016 48 V CB -0.946 30.869 31.823 -0.012 0.000 0.650 48 V HN 0.076 nan 8.190 nan 0.000 0.449 49 K N 0.494 120.878 120.400 -0.027 0.000 2.097 49 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 49 K C 2.303 178.880 176.600 -0.037 0.000 1.049 49 K CA 1.484 57.752 56.287 -0.032 0.000 0.933 49 K CB -0.590 31.883 32.500 -0.045 0.000 0.717 49 K HN 0.465 nan 8.250 nan 0.000 0.442 50 A N 1.442 124.233 122.820 -0.048 0.000 1.940 50 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 50 A C 2.133 179.705 177.584 -0.021 0.000 1.176 50 A CA 1.937 53.945 52.037 -0.049 0.000 0.631 50 A CB -0.324 18.642 19.000 -0.056 0.000 0.814 50 A HN 0.317 nan 8.150 nan 0.000 0.446 51 E N 0.300 120.491 120.200 -0.015 0.000 2.046 51 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 51 E C 1.875 178.475 176.600 -0.001 0.000 0.982 51 E CA 1.578 57.975 56.400 -0.005 0.000 0.800 51 E CB -0.317 29.380 29.700 -0.005 0.000 0.756 51 E HN 0.688 nan 8.360 nan 0.000 0.449 52 E N 0.003 120.202 120.200 -0.003 0.000 2.070 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 52 E C 1.913 178.518 176.600 0.007 0.000 1.004 52 E CA 1.437 57.837 56.400 0.001 0.000 0.805 52 E CB -0.184 29.515 29.700 -0.001 0.000 0.744 52 E HN 0.329 nan 8.360 nan 0.000 0.451 53 L N 0.437 121.665 121.223 0.008 0.000 2.592 53 L HA 0.035 4.375 4.340 -0.000 0.000 0.227 53 L C 0.059 176.949 176.870 0.033 0.000 1.127 53 L CA -0.140 54.714 54.840 0.023 0.000 0.884 53 L CB 0.116 42.192 42.059 0.029 0.000 1.065 53 L HN 0.049 nan 8.230 nan 0.000 0.457 54 Q N 1.094 120.908 119.800 0.023 0.000 2.453 54 Q HA -0.158 4.182 4.340 -0.000 0.000 0.330 54 Q C -0.703 175.326 176.000 0.049 0.000 1.417 54 Q CA 0.962 56.783 55.803 0.030 0.000 0.902 54 Q CB -1.805 26.952 28.738 0.030 0.000 1.154 54 Q HN 0.471 nan 8.270 nan 0.000 0.395 55 L N 0.169 121.415 121.223 0.038 0.000 2.334 55 L HA 0.501 4.840 4.340 -0.000 0.000 0.275 55 L C 0.970 177.863 176.870 0.038 0.000 1.036 55 L CA -0.723 54.156 54.840 0.064 0.000 0.807 55 L CB 1.348 43.404 42.059 -0.005 0.000 1.231 55 L HN -0.002 nan 8.230 nan 0.000 0.438 56 R N 0.537 121.088 120.500 0.086 0.000 2.357 56 R HA 0.364 4.704 4.340 -0.000 0.000 0.296 56 R C 0.191 176.506 176.300 0.026 0.000 1.052 56 R CA -0.480 55.658 56.100 0.064 0.000 0.988 56 R CB 1.289 31.648 30.300 0.099 0.000 1.025 56 R HN 0.831 nan 8.270 nan 0.000 0.469 57 G N 0.562 109.358 108.800 -0.006 0.000 2.441 57 G HA2 0.403 4.363 3.960 -0.000 0.000 0.243 57 G HA3 0.403 4.363 3.960 -0.000 0.000 0.243 57 G C -0.352 174.545 174.900 -0.005 0.000 1.281 57 G CA -0.166 44.910 45.100 -0.039 0.000 0.854 57 G HN 0.651 nan 8.290 nan 0.000 0.560 58 G N -0.852 107.930 108.800 -0.029 0.000 2.706 58 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 58 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 58 G C 0.207 175.115 174.900 0.014 0.000 1.403 58 G CA 0.148 45.264 45.100 0.026 0.000 0.954 58 G HN 1.365 nan 8.290 nan 0.000 0.500 59 V N -1.273 118.642 119.914 0.002 0.000 3.528 59 V HA 0.711 4.831 4.120 -0.000 0.000 0.294 59 V C 0.710 176.785 176.094 -0.031 0.000 1.404 59 V CA 0.582 62.876 62.300 -0.010 0.000 1.065 59 V CB 0.183 31.972 31.823 -0.056 0.000 0.904 59 V HN 1.310 nan 8.190 nan 0.000 0.435 60 G N 0.075 108.867 108.800 -0.013 0.000 2.698 60 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 60 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 60 G C -2.277 172.660 174.900 0.062 0.000 1.437 60 G CA -0.647 44.452 45.100 -0.002 0.000 0.852 60 G HN 0.382 nan 8.290 nan 0.000 0.499 61 L N 0.233 121.490 121.223 0.057 0.000 2.545 61 L HA 0.861 5.201 4.340 -0.000 0.000 0.258 61 L C -0.634 176.229 176.870 -0.011 0.000 0.942 61 L CA -0.413 54.448 54.840 0.035 0.000 0.855 61 L CB 2.035 44.121 42.059 0.045 0.000 1.374 61 L HN 1.290 nan 8.230 nan 0.000 0.411 62 A N 2.770 125.551 122.820 -0.065 0.000 2.365 62 A HA 0.794 5.114 4.320 -0.000 0.000 0.318 62 A C 0.839 178.351 177.584 -0.120 0.000 1.091 62 A CA -0.038 51.956 52.037 -0.073 0.000 0.763 62 A CB 1.518 20.508 19.000 -0.015 0.000 1.248 62 A HN 1.358 nan 8.150 nan 0.000 0.442 63 A N 2.677 125.442 122.820 -0.091 0.000 1.927 63 A HA -0.062 4.257 4.320 -0.000 0.000 0.220 63 A C -0.444 177.086 177.584 -0.089 0.000 1.185 63 A CA 2.395 54.382 52.037 -0.084 0.000 0.639 63 A CB -1.602 17.364 19.000 -0.056 0.000 0.820 63 A HN 0.590 nan 8.150 nan 0.000 0.451 64 P HA -0.170 nan 4.420 nan 0.000 0.219 64 P C 1.217 178.444 177.300 -0.121 0.000 1.146 64 P CA 1.345 64.397 63.100 -0.080 0.000 0.808 64 P CB -0.131 31.538 31.700 -0.052 0.000 0.779 65 Q N -1.188 118.495 119.800 -0.195 0.000 2.437 65 Q HA -0.010 4.329 4.340 -0.000 0.000 0.210 65 Q C 1.172 177.079 176.000 -0.156 0.000 0.972 65 Q CA 0.712 56.390 55.803 -0.208 0.000 0.903 65 Q CB -0.292 28.273 28.738 -0.288 0.000 0.967 65 Q HN 0.354 nan 8.270 nan 0.000 0.486 66 L N -0.233 120.909 121.223 -0.136 0.000 2.857 66 L HA 0.163 4.503 4.340 -0.000 0.000 0.249 66 L C -0.217 176.606 176.870 -0.080 0.000 1.172 66 L CA -0.279 54.489 54.840 -0.119 0.000 0.980 66 L CB 0.419 42.404 42.059 -0.123 0.000 1.299 66 L HN 0.063 nan 8.230 nan 0.000 0.535 67 D N 1.400 121.758 120.400 -0.070 0.000 2.835 67 D HA -0.210 4.430 4.640 -0.000 0.000 0.230 67 D C -0.333 175.945 176.300 -0.038 0.000 1.130 67 D CA 0.796 54.768 54.000 -0.047 0.000 0.738 67 D CB -0.950 39.827 40.800 -0.039 0.000 1.090 67 D HN 0.305 nan 8.370 nan 0.000 0.433 68 I N 0.654 121.199 120.570 -0.041 0.000 2.466 68 I HA 0.119 4.289 4.170 -0.000 0.000 0.279 68 I C 0.502 176.604 176.117 -0.024 0.000 1.033 68 I CA -0.613 60.671 61.300 -0.028 0.000 1.123 68 I CB 1.733 39.716 38.000 -0.028 0.000 1.237 68 I HN -0.071 nan 8.210 nan 0.000 0.460 69 S N 6.898 122.590 115.700 -0.014 0.000 4.120 69 S HA 0.242 4.712 4.470 -0.000 0.000 0.215 69 S C -0.118 174.483 174.600 0.001 0.000 1.347 69 S CA -0.066 58.129 58.200 -0.008 0.000 0.889 69 S CB -0.684 62.513 63.200 -0.005 0.000 1.585 69 S HN 0.445 nan 8.310 nan 0.000 0.447 70 K N 1.602 122.003 120.400 0.001 0.000 2.435 70 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 70 K C -0.524 176.083 176.600 0.012 0.000 0.954 70 K CA -0.927 55.369 56.287 0.014 0.000 0.820 70 K CB 1.562 34.077 32.500 0.024 0.000 1.292 70 K HN 0.211 nan 8.250 nan 0.000 0.436 71 R N 2.283 122.800 120.500 0.029 0.000 3.710 71 R HA 0.267 4.607 4.340 -0.000 0.000 0.201 71 R C -0.425 175.878 176.300 0.004 0.000 1.641 71 R CA 0.205 56.323 56.100 0.030 0.000 1.390 71 R CB -0.715 29.619 30.300 0.057 0.000 1.341 71 R HN 0.366 nan 8.270 nan 0.000 0.728 72 I N 3.442 123.976 120.570 -0.060 0.000 2.499 72 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 72 I C -0.120 175.890 176.117 -0.177 0.000 1.048 72 I CA -1.063 60.116 61.300 -0.202 0.000 1.062 72 I CB 1.891 39.760 38.000 -0.218 0.000 1.238 72 I HN 0.309 nan 8.210 nan 0.000 0.426 73 I N 2.655 123.092 120.570 -0.221 0.000 2.730 73 I HA 0.990 5.160 4.170 -0.000 0.000 0.298 73 I C -0.880 175.127 176.117 -0.183 0.000 1.089 73 I CA -0.674 60.538 61.300 -0.146 0.000 1.041 73 I CB 2.311 40.261 38.000 -0.083 0.000 1.235 73 I HN 0.547 nan 8.210 nan 0.000 0.423 74 A N 4.703 127.457 122.820 -0.111 0.000 2.386 74 A HA 0.875 5.195 4.320 -0.000 0.000 0.311 74 A C -0.680 176.873 177.584 -0.051 0.000 1.068 74 A CA -0.570 51.414 52.037 -0.089 0.000 0.743 74 A CB 1.779 20.752 19.000 -0.046 0.000 1.258 74 A HN 1.292 nan 8.150 nan 0.000 0.429 75 V N -0.215 119.667 119.914 -0.053 0.000 2.789 75 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 75 V C -0.898 175.221 176.094 0.042 0.000 1.073 75 V CA -0.599 61.679 62.300 -0.037 0.000 0.921 75 V CB 1.698 33.460 31.823 -0.101 0.000 1.009 75 V HN 1.101 nan 8.190 nan 0.000 0.426 76 H N 2.295 121.315 119.070 -0.083 0.000 2.852 76 H HA 0.655 5.211 4.556 -0.000 0.000 0.274 76 H C -1.534 173.753 175.328 -0.068 0.000 1.321 76 H CA -0.239 55.771 56.048 -0.065 0.000 1.582 76 H CB 1.281 31.013 29.762 -0.050 0.000 1.699 76 H HN 0.730 nan 8.280 nan 0.000 0.546 77 V N 6.913 126.693 119.914 -0.223 0.000 2.364 77 V HA 0.313 4.433 4.120 -0.000 0.000 0.272 77 V C -1.680 174.309 176.094 -0.174 0.000 1.036 77 V CA -1.272 60.916 62.300 -0.186 0.000 0.880 77 V CB 0.878 32.573 31.823 -0.214 0.000 0.991 77 V HN 0.651 nan 8.190 nan 0.000 0.460 89 L N 1.248 122.418 121.223 -0.089 0.000 2.439 89 L HA 0.859 5.199 4.340 -0.000 0.000 0.270 89 L C -1.040 175.779 176.870 -0.084 0.000 0.972 89 L CA 0.208 55.003 54.840 -0.075 0.000 0.836 89 L CB 1.820 43.830 42.059 -0.082 0.000 1.255 89 L HN 0.966 nan 8.230 nan 0.000 0.404 90 S N 3.408 119.091 115.700 -0.027 0.000 2.673 90 S HA 0.802 5.272 4.470 -0.000 0.000 0.256 90 S C -0.860 173.760 174.600 0.034 0.000 1.141 90 S CA -0.026 58.212 58.200 0.062 0.000 1.109 90 S CB 0.687 63.995 63.200 0.180 0.000 1.101 90 S HN 0.941 nan 8.310 nan 0.000 0.471 91 T N 2.551 117.098 114.554 -0.012 0.000 2.700 91 T HA 0.548 4.897 4.350 -0.000 0.000 0.307 91 T C -1.899 172.744 174.700 -0.095 0.000 1.580 91 T CA -0.321 61.752 62.100 -0.045 0.000 0.992 91 T CB 1.178 69.992 68.868 -0.091 0.000 1.577 91 T HN 0.417 nan 8.240 nan 0.000 0.496 92 V N 2.983 122.850 119.914 -0.078 0.000 2.448 92 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 92 V C -0.256 175.713 176.094 -0.208 0.000 1.025 92 V CA -0.646 61.564 62.300 -0.149 0.000 0.859 92 V CB 1.481 33.264 31.823 -0.066 0.000 0.988 92 V HN 0.795 nan 8.190 nan 0.000 0.431 93 M N 5.174 124.552 119.600 -0.369 0.000 2.227 93 M HA 0.541 5.021 4.480 -0.000 0.000 0.335 93 M C -1.550 174.630 176.300 -0.201 0.000 1.053 93 M CA -0.401 54.720 55.300 -0.299 0.000 0.973 93 M CB 1.614 33.910 32.600 -0.506 0.000 1.623 93 M HN 0.521 nan 8.290 nan 0.000 0.434 94 Y N 2.340 122.778 120.300 0.230 0.000 2.341 94 Y HA 0.305 4.855 4.550 -0.000 0.000 0.337 94 Y C 0.523 176.600 175.900 0.295 0.000 1.014 94 Y CA -0.689 57.538 58.100 0.211 0.000 1.111 94 Y CB 0.971 39.548 38.460 0.195 0.000 1.194 94 Y HN 0.729 nan 8.280 nan 0.000 0.462 95 N N 1.297 120.173 118.700 0.293 0.000 2.725 95 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 95 N C -2.861 172.829 175.510 0.299 0.000 1.031 95 N CA 0.266 53.476 53.050 0.266 0.000 0.720 95 N CB -1.097 37.556 38.487 0.276 0.000 0.930 95 N HN 0.396 nan 8.380 nan 0.000 0.543 96 P HA 0.141 nan 4.420 nan 0.000 0.275 96 P C -0.188 177.207 177.300 0.158 0.000 1.228 96 P CA 0.302 63.527 63.100 0.209 0.000 0.786 96 P CB 0.871 32.633 31.700 0.104 0.000 0.927 97 K N 1.892 122.385 120.400 0.155 0.000 2.523 97 K HA 0.537 4.857 4.320 -0.000 0.000 0.257 97 K C -0.858 175.806 176.600 0.107 0.000 0.932 97 K CA -0.980 55.377 56.287 0.118 0.000 0.812 97 K CB 1.448 34.017 32.500 0.115 0.000 1.326 97 K HN 0.231 nan 8.250 nan 0.000 0.433 98 I N 4.512 125.140 120.570 0.096 0.000 2.322 98 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 98 I C 1.087 177.260 176.117 0.093 0.000 1.060 98 I CA -0.582 60.778 61.300 0.101 0.000 1.309 98 I CB 0.586 38.654 38.000 0.114 0.000 1.415 98 I HN 0.589 nan 8.210 nan 0.000 0.492 99 L N 4.869 126.137 121.223 0.074 0.000 2.179 99 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 99 L C 0.821 177.712 176.870 0.035 0.000 1.096 99 L CA 0.560 55.429 54.840 0.049 0.000 0.779 99 L CB -0.392 41.685 42.059 0.030 0.000 0.922 99 L HN 0.773 nan 8.230 nan 0.000 0.443 100 S N -1.449 114.275 115.700 0.041 0.000 2.587 100 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 100 S C -1.136 173.483 174.600 0.031 0.000 1.154 100 S CA -0.983 57.205 58.200 -0.022 0.000 0.824 100 S CB 2.136 65.294 63.200 -0.069 0.000 1.118 100 S HN 0.317 nan 8.310 nan 0.000 0.462 101 H N -0.895 118.115 119.070 -0.100 0.000 3.017 101 H HA 0.705 5.261 4.556 -0.000 0.000 0.346 101 H C -0.625 174.594 175.328 -0.183 0.000 1.286 101 H CA -0.440 55.518 56.048 -0.150 0.000 1.120 101 H CB 0.998 30.587 29.762 -0.288 0.000 1.860 101 H HN 0.950 nan 8.280 nan 0.000 0.542 102 S N 0.189 115.903 115.700 0.024 0.000 2.593 102 S HA 0.132 4.602 4.470 -0.000 0.000 0.269 102 S C 1.187 175.811 174.600 0.040 0.000 1.334 102 S CA -0.228 57.973 58.200 0.001 0.000 1.015 102 S CB 1.283 64.511 63.200 0.047 0.000 0.912 102 S HN 0.453 nan 8.310 nan 0.000 0.541 103 V N 1.190 121.107 119.914 0.005 0.000 2.358 103 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 103 V C 1.708 177.855 176.094 0.089 0.000 1.047 103 V CA 1.716 64.043 62.300 0.045 0.000 1.035 103 V CB -1.035 30.796 31.823 0.013 0.000 0.658 103 V HN 0.984 nan 8.190 nan 0.000 0.452 104 Q N 1.129 120.968 119.800 0.066 0.000 2.286 104 Q HA -0.023 4.317 4.340 -0.000 0.000 0.290 104 Q C -0.806 175.253 176.000 0.098 0.000 1.049 104 Q CA 0.303 56.145 55.803 0.064 0.000 0.923 104 Q CB 0.409 29.172 28.738 0.040 0.000 1.183 104 Q HN 0.472 nan 8.270 nan 0.000 0.383 105 D N 2.132 122.576 120.400 0.074 0.000 2.442 105 D HA 0.625 5.265 4.640 -0.000 0.000 0.254 105 D C -1.033 175.271 176.300 0.007 0.000 1.069 105 D CA -0.456 53.578 54.000 0.057 0.000 1.017 105 D CB 1.939 42.757 40.800 0.030 0.000 1.172 105 D HN 0.374 nan 8.370 nan 0.000 0.561 106 V N -0.703 119.198 119.914 -0.022 0.000 3.216 106 V HA 0.694 4.813 4.120 -0.000 0.000 0.302 106 V C -1.595 174.460 176.094 -0.065 0.000 1.286 106 V CA -0.484 61.792 62.300 -0.040 0.000 1.048 106 V CB 1.903 33.720 31.823 -0.009 0.000 1.081 106 V HN 1.019 nan 8.190 nan 0.000 0.442 107 C N 3.275 122.525 119.300 -0.084 0.000 3.171 107 C HA 0.677 5.137 4.460 -0.000 0.000 0.336 107 C C -0.997 173.959 174.990 -0.057 0.000 1.198 107 C CA -1.104 57.869 59.018 -0.076 0.000 1.319 107 C CB 0.443 28.097 27.740 -0.143 0.000 1.682 107 C HN 1.017 nan 8.230 nan 0.000 0.497 108 L N 2.987 124.224 121.223 0.023 0.000 2.367 108 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 108 L C 1.742 178.672 176.870 0.101 0.000 1.129 108 L CA 0.748 55.612 54.840 0.040 0.000 0.839 108 L CB 0.999 43.095 42.059 0.061 0.000 1.133 108 L HN 1.148 nan 8.230 nan 0.000 0.453 109 G N 2.148 110.994 108.800 0.077 0.000 2.450 109 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 109 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 109 G C 1.083 176.174 174.900 0.318 0.000 1.130 109 G CA 0.376 45.599 45.100 0.205 0.000 0.760 109 G HN 0.811 nan 8.290 nan 0.000 0.557 110 E N 1.055 121.360 120.200 0.175 0.000 2.476 110 E HA 0.287 4.637 4.350 -0.000 0.000 0.191 110 E C 1.315 178.002 176.600 0.144 0.000 1.064 110 E CA 0.483 56.971 56.400 0.147 0.000 0.866 110 E CB -0.568 29.171 29.700 0.064 0.000 0.952 110 E HN 0.553 nan 8.360 nan 0.000 0.492 111 G N 1.077 109.989 108.800 0.187 0.000 2.642 111 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.231 111 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.231 111 G C -0.858 174.061 174.900 0.032 0.000 1.338 111 G CA -0.127 45.051 45.100 0.130 0.000 0.883 111 G HN 0.271 nan 8.290 nan 0.000 0.570 112 E N -0.834 119.316 120.200 -0.084 0.000 2.336 112 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 112 E C 0.390 176.586 176.600 -0.673 0.000 0.906 112 E CA -0.422 55.781 56.400 -0.328 0.000 0.781 112 E CB 2.006 31.514 29.700 -0.320 0.000 1.261 112 E HN 1.000 nan 8.360 nan 0.000 0.436 113 G N -0.290 108.172 108.800 -0.564 0.000 3.105 113 G HA2 0.610 4.570 3.960 -0.000 0.000 0.277 113 G HA3 0.610 4.570 3.960 -0.000 0.000 0.277 113 G C -1.527 173.219 174.900 -0.256 0.000 1.375 113 G CA -0.453 44.353 45.100 -0.491 0.000 0.962 113 G HN 0.566 nan 8.290 nan 0.000 0.541 114 C N -0.338 119.002 119.300 0.067 0.000 3.113 114 C HA 0.419 4.879 4.460 -0.000 0.000 0.376 114 C C 1.297 176.427 174.990 0.234 0.000 1.077 114 C CA -0.614 58.564 59.018 0.267 0.000 1.253 114 C CB 0.302 28.384 27.740 0.570 0.000 1.637 114 C HN 0.723 nan 8.230 nan 0.000 0.535 115 L N 2.908 124.249 121.223 0.196 0.000 2.362 115 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 115 L C 2.079 179.025 176.870 0.126 0.000 1.134 115 L CA 1.246 56.174 54.840 0.147 0.000 0.807 115 L CB -0.155 41.983 42.059 0.131 0.000 0.927 115 L HN 0.763 nan 8.230 nan 0.000 0.447 116 S N -1.286 114.511 115.700 0.162 0.000 2.575 116 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 116 S C 0.480 175.185 174.600 0.175 0.000 0.966 116 S CA -0.097 58.182 58.200 0.131 0.000 0.911 116 S CB 0.444 63.713 63.200 0.115 0.000 0.780 116 S HN 0.014 nan 8.310 nan 0.000 0.514 117 V N 3.026 123.082 119.914 0.237 0.000 2.334 117 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 117 V C -0.537 175.664 176.094 0.177 0.000 1.016 117 V CA -0.687 61.763 62.300 0.250 0.000 0.832 117 V CB 1.480 33.571 31.823 0.447 0.000 0.999 117 V HN 0.167 nan 8.190 nan 0.000 0.439 118 D N 5.803 126.271 120.400 0.113 0.000 3.072 118 D HA 0.230 4.870 4.640 -0.000 0.000 0.250 118 D C 0.473 176.811 176.300 0.064 0.000 1.304 118 D CA 0.045 54.093 54.000 0.082 0.000 0.861 118 D CB 0.350 41.184 40.800 0.057 0.000 1.062 118 D HN 0.718 nan 8.370 nan 0.000 0.481 119 R N -1.411 119.140 120.500 0.084 0.000 2.663 119 R HA 0.423 4.763 4.340 -0.000 0.000 0.267 119 R C -1.678 174.686 176.300 0.106 0.000 1.038 119 R CA -0.838 55.298 56.100 0.060 0.000 0.886 119 R CB 1.029 31.334 30.300 0.008 0.000 1.249 119 R HN -0.358 nan 8.270 nan 0.000 0.463 120 D N 1.597 122.050 120.400 0.088 0.000 2.249 120 D HA 0.309 4.949 4.640 -0.000 0.000 0.246 120 D C -0.608 175.766 176.300 0.123 0.000 1.114 120 D CA -0.310 53.762 54.000 0.120 0.000 0.854 120 D CB 2.033 42.885 40.800 0.087 0.000 1.132 120 D HN 0.309 nan 8.370 nan 0.000 0.461 121 V N 4.737 124.780 119.914 0.215 0.000 2.266 121 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 121 V C -2.093 174.115 176.094 0.190 0.000 1.032 121 V CA -1.531 60.873 62.300 0.173 0.000 0.806 121 V CB 0.963 32.887 31.823 0.168 0.000 1.052 121 V HN 0.358 nan 8.190 nan 0.000 0.449 122 P HA 0.544 nan 4.420 nan 0.000 0.269 122 P C 0.367 177.543 177.300 -0.207 0.000 1.215 122 P CA 0.644 63.774 63.100 0.049 0.000 0.780 122 P CB 0.775 32.579 31.700 0.173 0.000 0.898 123 G N 0.296 108.742 108.800 -0.589 0.000 2.375 123 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.663 123 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.663 123 G C -1.652 172.965 174.900 -0.471 0.000 1.391 123 G CA -1.008 43.537 45.100 -0.926 0.000 0.949 123 G HN 0.317 nan 8.290 nan 0.000 0.646 124 Y N -0.570 119.529 120.300 -0.336 0.000 2.319 124 Y HA 0.436 4.986 4.550 -0.000 0.000 0.328 124 Y C 0.940 176.819 175.900 -0.034 0.000 1.133 124 Y CA -0.814 57.218 58.100 -0.113 0.000 1.265 124 Y CB 1.715 40.133 38.460 -0.069 0.000 1.218 124 Y HN 0.321 nan 8.280 nan 0.000 0.508 125 V N 5.308 125.339 119.914 0.195 0.000 2.293 125 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 125 V C -0.329 175.770 176.094 0.008 0.000 1.021 125 V CA -0.810 61.563 62.300 0.121 0.000 0.815 125 V CB 0.745 32.674 31.823 0.176 0.000 1.025 125 V HN 0.484 nan 8.190 nan 0.000 0.448 126 V N 6.869 126.755 119.914 -0.048 0.000 2.488 126 V HA 0.479 4.599 4.120 -0.000 0.000 0.277 126 V C 0.477 176.424 176.094 -0.244 0.000 1.046 126 V CA -0.196 62.037 62.300 -0.111 0.000 0.986 126 V CB 0.772 32.551 31.823 -0.073 0.000 0.989 126 V HN 0.833 nan 8.190 nan 0.000 0.475 127 R N 2.040 122.406 120.500 -0.225 0.000 2.922 127 R HA 0.553 4.893 4.340 -0.000 0.000 0.256 127 R C -0.908 175.247 176.300 -0.242 0.000 1.138 127 R CA -1.156 54.740 56.100 -0.339 0.000 0.995 127 R CB 1.521 31.677 30.300 -0.241 0.000 1.226 127 R HN 0.750 nan 8.270 nan 0.000 0.481 128 H N 0.304 119.310 119.070 -0.107 0.000 2.683 128 H HA 0.011 4.566 4.556 -0.000 0.000 0.339 128 H C 0.683 176.002 175.328 -0.014 0.000 1.081 128 H CA -0.221 55.794 56.048 -0.054 0.000 1.432 128 H CB 0.964 30.682 29.762 -0.074 0.000 1.462 128 H HN 0.535 nan 8.280 nan 0.000 0.557 129 N N 2.026 120.806 118.700 0.133 0.000 2.270 129 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 129 N C -0.567 174.989 175.510 0.078 0.000 1.016 129 N CA 1.086 54.183 53.050 0.077 0.000 0.870 129 N CB 0.402 38.922 38.487 0.055 0.000 0.979 129 N HN 0.484 nan 8.380 nan 0.000 0.431 130 K N 0.078 120.538 120.400 0.099 0.000 2.427 130 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 130 K C -1.023 175.639 176.600 0.103 0.000 0.931 130 K CA -0.747 55.587 56.287 0.078 0.000 0.793 130 K CB 2.522 35.052 32.500 0.050 0.000 1.211 130 K HN 0.116 nan 8.250 nan 0.000 0.426 131 I N -1.793 118.828 120.570 0.086 0.000 2.802 131 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 131 I C -0.974 175.186 176.117 0.072 0.000 1.176 131 I CA -0.701 60.658 61.300 0.099 0.000 1.025 131 I CB 2.558 40.624 38.000 0.110 0.000 1.243 131 I HN 0.277 nan 8.210 nan 0.000 0.424 132 T N 4.317 118.912 114.554 0.068 0.000 2.770 132 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 132 T C -0.380 174.365 174.700 0.074 0.000 0.988 132 T CA -0.414 61.719 62.100 0.056 0.000 0.957 132 T CB 1.556 70.443 68.868 0.031 0.000 0.930 132 T HN 0.416 nan 8.240 nan 0.000 0.443 133 V N 3.618 123.589 119.914 0.095 0.000 2.604 133 V HA 0.683 4.803 4.120 -0.000 0.000 0.305 133 V C 0.105 176.292 176.094 0.155 0.000 1.043 133 V CA -0.939 61.440 62.300 0.131 0.000 0.888 133 V CB 2.013 33.927 31.823 0.153 0.000 0.995 133 V HN 1.000 nan 8.190 nan 0.000 0.429 134 S N 4.562 120.340 115.700 0.129 0.000 2.501 134 S HA 0.928 5.398 4.470 -0.000 0.000 0.301 134 S C -0.987 173.705 174.600 0.153 0.000 1.096 134 S CA -0.560 57.665 58.200 0.042 0.000 1.063 134 S CB 1.673 64.854 63.200 -0.032 0.000 1.042 134 S HN 1.085 nan 8.310 nan 0.000 0.494 135 Y N -0.874 119.412 120.300 -0.024 0.000 2.713 135 Y HA 0.787 5.337 4.550 -0.000 0.000 0.335 135 Y C -2.153 173.739 175.900 -0.014 0.000 1.222 135 Y CA -2.035 56.104 58.100 0.065 0.000 1.061 135 Y CB 0.500 39.030 38.460 0.116 0.000 1.314 135 Y HN 0.508 nan 8.280 nan 0.000 0.453 136 F N 2.234 122.408 119.950 0.372 0.000 2.443 136 F HA 0.421 4.948 4.527 0.000 0.000 0.335 136 F C 0.167 176.286 175.800 0.532 0.000 1.104 136 F CA -0.522 57.650 58.000 0.287 0.000 1.013 136 F CB 1.279 40.396 39.000 0.196 0.000 1.136 136 F HN 0.687 nan 8.300 nan 0.000 0.470 137 D N 1.232 121.978 120.400 0.577 0.000 2.478 137 D HA 0.131 4.771 4.640 -0.000 0.000 0.274 137 D C 1.129 177.621 176.300 0.319 0.000 1.234 137 D CA -0.404 53.919 54.000 0.538 0.000 1.069 137 D CB 0.458 41.501 40.800 0.405 0.000 1.113 137 D HN 0.541 nan 8.370 nan 0.000 0.571 138 M N -0.698 119.052 119.600 0.249 0.000 2.346 138 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 138 M C 1.554 177.822 176.300 -0.054 0.000 1.064 138 M CA 1.586 56.894 55.300 0.013 0.000 1.083 138 M CB -0.297 32.377 32.600 0.123 0.000 1.399 138 M HN 0.589 nan 8.290 nan 0.000 0.435 139 A N -0.700 122.148 122.820 0.047 0.000 2.275 139 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 139 A C 1.559 179.168 177.584 0.042 0.000 1.201 139 A CA 0.660 52.718 52.037 0.034 0.000 0.843 139 A CB -0.368 18.671 19.000 0.065 0.000 0.873 139 A HN 0.597 nan 8.150 nan 0.000 0.492 140 G N -0.491 108.356 108.800 0.078 0.000 2.143 140 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.249 140 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.249 140 G C -0.262 174.817 174.900 0.299 0.000 0.981 140 G CA 0.227 45.426 45.100 0.165 0.000 0.665 140 G HN 0.458 nan 8.290 nan 0.000 0.528 141 E N 0.771 121.090 120.200 0.197 0.000 2.249 141 E HA 0.344 4.694 4.350 -0.000 0.000 0.280 141 E C 0.524 177.068 176.600 -0.093 0.000 1.016 141 E CA -0.376 56.053 56.400 0.048 0.000 0.830 141 E CB 1.092 30.784 29.700 -0.014 0.000 1.081 141 E HN 0.402 nan 8.360 nan 0.000 0.395 142 K N 2.381 122.580 120.400 -0.335 0.000 2.237 142 K HA 0.252 4.572 4.320 -0.000 0.000 0.270 142 K C 0.025 176.217 176.600 -0.680 0.000 1.015 142 K CA -0.154 55.767 56.287 -0.609 0.000 0.949 142 K CB 0.688 32.800 32.500 -0.647 0.000 0.976 142 K HN 0.432 nan 8.250 nan 0.000 0.472 143 H N 1.388 120.059 119.070 -0.665 0.000 2.851 143 H HA 0.257 4.813 4.556 -0.000 0.000 0.372 143 H C -0.962 174.068 175.328 -0.496 0.000 1.158 143 H CA -0.776 54.907 56.048 -0.609 0.000 1.159 143 H CB 2.459 31.658 29.762 -0.938 0.000 1.757 143 H HN 0.376 nan 8.280 nan 0.000 0.546 144 K N 2.710 123.023 120.400 -0.146 0.000 2.579 144 K HA 0.401 4.720 4.320 -0.000 0.000 0.250 144 K C -1.229 175.382 176.600 0.018 0.000 0.952 144 K CA -0.613 55.635 56.287 -0.064 0.000 0.857 144 K CB 1.121 33.577 32.500 -0.073 0.000 1.123 144 K HN 0.407 nan 8.250 nan 0.000 0.433 145 V N 0.945 120.910 119.914 0.085 0.000 2.769 145 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 145 V C -0.822 175.319 176.094 0.078 0.000 1.061 145 V CA -1.135 61.226 62.300 0.102 0.000 0.931 145 V CB 1.725 33.650 31.823 0.170 0.000 1.010 145 V HN 0.709 nan 8.190 nan 0.000 0.433 146 R N 3.660 124.194 120.500 0.056 0.000 2.215 146 R HA 0.735 5.075 4.340 -0.000 0.000 0.336 146 R C -0.994 175.332 176.300 0.042 0.000 0.996 146 R CA -0.407 55.720 56.100 0.044 0.000 0.847 146 R CB 1.325 31.642 30.300 0.030 0.000 1.127 146 R HN 0.718 nan 8.270 nan 0.000 0.465 147 L N 3.202 124.451 121.223 0.043 0.000 2.322 147 L HA 0.632 4.971 4.340 -0.000 0.000 0.269 147 L C -0.052 176.838 176.870 0.034 0.000 1.012 147 L CA -0.885 53.975 54.840 0.032 0.000 0.815 147 L CB 1.701 43.774 42.059 0.023 0.000 1.295 147 L HN 0.605 nan 8.230 nan 0.000 0.438 148 K N 0.036 120.454 120.400 0.030 0.000 2.548 148 K HA 0.549 4.869 4.320 -0.000 0.000 0.282 148 K C -0.635 175.991 176.600 0.043 0.000 1.006 148 K CA -0.858 55.451 56.287 0.037 0.000 0.892 148 K CB 1.809 34.330 32.500 0.034 0.000 1.499 148 K HN 0.734 nan 8.250 nan 0.000 0.433 149 N N -0.919 117.812 118.700 0.051 0.000 1.191 149 N HA -0.395 4.345 4.740 -0.000 0.000 0.120 149 N C 0.393 175.973 175.510 0.117 0.000 0.826 149 N CA 1.503 54.596 53.050 0.072 0.000 0.876 149 N CB -1.153 37.376 38.487 0.071 0.000 1.050 149 N HN 0.696 nan 8.380 nan 0.000 0.603 150 Y N 2.124 122.413 120.300 -0.019 0.000 2.165 150 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 150 Y C 2.363 178.247 175.900 -0.026 0.000 1.155 150 Y CA 2.362 60.446 58.100 -0.026 0.000 1.164 150 Y CB -0.479 37.962 38.460 -0.032 0.000 0.978 150 Y HN 0.384 nan 8.280 nan 0.000 0.513 151 E N -0.461 119.703 120.200 -0.059 0.000 2.085 151 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 151 E C 2.359 178.891 176.600 -0.113 0.000 0.994 151 E CA 1.067 57.373 56.400 -0.157 0.000 0.801 151 E CB -0.323 29.334 29.700 -0.071 0.000 0.743 151 E HN 0.542 nan 8.360 nan 0.000 0.453 152 A N 1.088 123.886 122.820 -0.037 0.000 1.930 152 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 152 A C 2.149 179.718 177.584 -0.025 0.000 1.175 152 A CA 0.968 52.999 52.037 -0.011 0.000 0.627 152 A CB -0.508 18.509 19.000 0.028 0.000 0.815 152 A HN 0.136 nan 8.150 nan 0.000 0.443 153 I N -0.424 120.131 120.570 -0.025 0.000 2.179 153 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 153 I C 2.370 178.457 176.117 -0.050 0.000 1.088 153 I CA 1.255 62.546 61.300 -0.015 0.000 1.357 153 I CB -0.382 37.654 38.000 0.059 0.000 1.051 153 I HN 0.159 nan 8.210 nan 0.000 0.409 154 V N 0.438 120.246 119.914 -0.178 0.000 2.287 154 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 154 V C 2.432 178.478 176.094 -0.079 0.000 1.053 154 V CA 1.635 63.810 62.300 -0.208 0.000 1.027 154 V CB -0.486 31.104 31.823 -0.388 0.000 0.646 154 V HN 0.241 nan 8.190 nan 0.000 0.447 155 V N -0.485 119.381 119.914 -0.081 0.000 2.407 155 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 155 V C 2.446 178.542 176.094 0.003 0.000 1.055 155 V CA 2.003 64.279 62.300 -0.040 0.000 1.049 155 V CB -0.702 31.093 31.823 -0.047 0.000 0.662 155 V HN 0.599 nan 8.190 nan 0.000 0.455 156 Q N -0.938 118.864 119.800 0.003 0.000 2.167 156 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 156 Q C 2.154 178.164 176.000 0.017 0.000 0.970 156 Q CA 1.831 57.632 55.803 -0.002 0.000 0.855 156 Q CB -0.254 28.457 28.738 -0.044 0.000 0.911 156 Q HN 0.837 nan 8.270 nan 0.000 0.438 157 H N 0.577 119.610 119.070 -0.062 0.000 2.353 157 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 157 H C 1.741 177.028 175.328 -0.069 0.000 1.090 157 H CA 1.433 57.440 56.048 -0.068 0.000 1.327 157 H CB 0.463 30.196 29.762 -0.047 0.000 1.383 157 H HN 0.098 nan 8.280 nan 0.000 0.508 158 E N 0.536 120.864 120.200 0.213 0.000 2.107 158 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 158 E C 2.491 179.159 176.600 0.113 0.000 0.982 158 E CA 0.816 57.345 56.400 0.215 0.000 0.809 158 E CB -0.107 29.669 29.700 0.126 0.000 0.756 158 E HN 0.626 nan 8.360 nan 0.000 0.459 159 I N 1.497 122.097 120.570 0.050 0.000 2.361 159 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 159 I C 1.784 177.910 176.117 0.014 0.000 1.133 159 I CA 0.984 62.305 61.300 0.034 0.000 1.413 159 I CB -0.217 37.800 38.000 0.028 0.000 1.073 159 I HN -0.046 nan 8.210 nan 0.000 0.424 160 D N 0.154 120.532 120.400 -0.037 0.000 2.123 160 D HA -0.207 4.432 4.640 -0.000 0.000 0.196 160 D C 2.129 178.372 176.300 -0.094 0.000 0.992 160 D CA 1.272 55.214 54.000 -0.095 0.000 0.833 160 D CB -0.300 40.391 40.800 -0.182 0.000 0.954 160 D HN 0.335 nan 8.370 nan 0.000 0.455 161 H N 0.384 119.419 119.070 -0.058 0.000 2.387 161 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 161 H C 2.173 177.480 175.328 -0.035 0.000 1.099 161 H CA 1.039 57.057 56.048 -0.050 0.000 1.315 161 H CB -0.319 29.434 29.762 -0.014 0.000 1.380 161 H HN 0.365 nan 8.280 nan 0.000 0.513 162 I N -2.044 118.591 120.570 0.108 0.000 3.444 162 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 162 I C 0.526 176.663 176.117 0.033 0.000 1.302 162 I CA 1.063 62.397 61.300 0.056 0.000 1.368 162 I CB -0.189 37.837 38.000 0.044 0.000 1.048 162 I HN -0.006 nan 8.210 nan 0.000 0.487 163 N N 1.057 119.769 118.700 0.020 0.000 2.187 163 N HA 0.265 5.005 4.740 -0.000 0.000 0.212 163 N C 0.924 176.424 175.510 -0.017 0.000 1.152 163 N CA 0.405 53.456 53.050 0.002 0.000 0.872 163 N CB 0.945 39.430 38.487 -0.003 0.000 1.025 163 N HN 0.520 nan 8.380 nan 0.000 0.514 164 G N 1.244 110.039 108.800 -0.010 0.000 2.147 164 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 164 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 164 G C -0.232 174.617 174.900 -0.084 0.000 1.005 164 G CA -0.120 44.965 45.100 -0.025 0.000 0.713 164 G HN 0.182 nan 8.290 nan 0.000 0.515 165 I N 0.740 121.230 120.570 -0.133 0.000 2.412 165 I HA 0.564 4.734 4.170 -0.000 0.000 0.296 165 I C 0.491 176.372 176.117 -0.394 0.000 0.987 165 I CA -0.852 60.294 61.300 -0.256 0.000 1.180 165 I CB 1.468 39.328 38.000 -0.233 0.000 1.340 165 I HN -0.022 nan 8.210 nan 0.000 0.455 166 M N 5.249 124.516 119.600 -0.555 0.000 2.537 166 M HA 0.274 4.754 4.480 -0.000 0.000 0.324 166 M C 0.938 176.756 176.300 -0.805 0.000 1.187 166 M CA -0.668 54.175 55.300 -0.762 0.000 0.993 166 M CB 1.374 33.299 32.600 -1.125 0.000 1.666 166 M HN 0.565 nan 8.290 nan 0.000 0.461 167 F N 1.684 121.264 119.950 -0.617 0.000 2.120 167 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 167 F C 1.809 177.504 175.800 -0.175 0.000 1.095 167 F CA 1.620 59.453 58.000 -0.278 0.000 1.249 167 F CB -1.426 37.517 39.000 -0.096 0.000 0.995 167 F HN 0.638 nan 8.300 nan 0.000 0.480 168 Y N -0.146 119.515 120.300 -1.066 0.000 2.574 168 Y HA 0.044 4.594 4.550 -0.000 0.000 0.294 168 Y C 1.455 177.139 175.900 -0.359 0.000 1.142 168 Y CA 0.341 58.036 58.100 -0.675 0.000 1.314 168 Y CB -1.709 36.274 38.460 -0.796 0.000 0.991 168 Y HN 0.069 nan 8.280 nan 0.000 0.555 169 D N 0.286 120.382 120.400 -0.506 0.000 2.218 169 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 169 D C 1.219 177.324 176.300 -0.325 0.000 0.976 169 D CA 1.618 55.385 54.000 -0.388 0.000 0.853 169 D CB -0.349 40.111 40.800 -0.566 0.000 0.939 169 D HN 0.672 nan 8.370 nan 0.000 0.481 170 H N -0.692 118.309 119.070 -0.116 0.000 2.551 170 H HA 0.238 4.794 4.556 -0.000 0.000 0.266 170 H C 0.629 175.941 175.328 -0.027 0.000 0.964 170 H CA -0.269 55.740 56.048 -0.065 0.000 1.180 170 H CB 0.519 30.247 29.762 -0.057 0.000 1.408 170 H HN 0.055 nan 8.280 nan 0.000 0.563 171 I N 1.872 122.488 120.570 0.077 0.000 2.496 171 I HA -0.075 4.095 4.170 -0.000 0.000 0.285 171 I C 0.522 176.642 176.117 0.006 0.000 1.080 171 I CA -0.313 61.010 61.300 0.039 0.000 1.404 171 I CB 0.463 38.475 38.000 0.019 0.000 1.403 171 I HN 0.266 nan 8.210 nan 0.000 0.539 172 N N 6.920 125.618 118.700 -0.005 0.000 2.448 172 N HA 0.035 4.774 4.740 -0.000 0.000 0.250 172 N C 0.766 176.263 175.510 -0.022 0.000 1.136 172 N CA 0.171 53.219 53.050 -0.004 0.000 0.953 172 N CB 0.643 39.136 38.487 0.011 0.000 1.251 172 N HN 0.504 nan 8.380 nan 0.000 0.502 173 K N 2.196 122.585 120.400 -0.018 0.000 2.211 173 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 173 K C 0.913 177.508 176.600 -0.009 0.000 1.047 173 K CA 1.184 57.459 56.287 -0.021 0.000 0.935 173 K CB 0.357 32.845 32.500 -0.020 0.000 0.728 173 K HN 0.624 nan 8.250 nan 0.000 0.452 174 E N 0.150 120.350 120.200 -0.000 0.000 2.158 174 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 174 E C 0.192 176.806 176.600 0.023 0.000 0.982 174 E CA 0.492 56.898 56.400 0.011 0.000 0.823 174 E CB 0.289 29.997 29.700 0.013 0.000 0.766 174 E HN 0.160 nan 8.360 nan 0.000 0.468 175 N N -0.011 118.702 118.700 0.023 0.000 2.716 175 N HA 0.112 4.851 4.740 -0.000 0.000 0.245 175 N C -2.401 173.119 175.510 0.015 0.000 1.495 175 N CA -0.803 52.273 53.050 0.045 0.000 0.759 175 N CB 1.501 40.020 38.487 0.053 0.000 1.261 175 N HN -0.063 nan 8.380 nan 0.000 0.515 176 P HA 0.019 nan 4.420 nan 0.000 0.220 176 P C 0.420 177.385 177.300 -0.558 0.000 1.148 176 P CA 1.049 63.982 63.100 -0.279 0.000 0.803 176 P CB 0.081 31.572 31.700 -0.348 0.000 0.782 177 F N -1.077 118.793 119.950 -0.133 0.000 2.684 177 F HA 0.410 4.937 4.527 -0.000 0.000 0.298 177 F C 1.117 176.999 175.800 0.137 0.000 1.120 177 F CA -0.891 56.971 58.000 -0.229 0.000 1.332 177 F CB -0.614 38.204 39.000 -0.303 0.000 0.986 177 F HN -0.212 nan 8.300 nan 0.000 0.524 178 A N 1.228 124.187 122.820 0.233 0.000 2.477 178 A HA 0.522 4.841 4.320 -0.000 0.000 0.246 178 A C -0.278 177.459 177.584 0.255 0.000 1.078 178 A CA 0.017 52.181 52.037 0.210 0.000 0.770 178 A CB 0.197 19.271 19.000 0.123 0.000 1.011 178 A HN 0.415 nan 8.150 nan 0.000 0.494 179 L N 3.405 124.739 121.223 0.185 0.000 2.353 179 L HA 0.245 4.585 4.340 -0.000 0.000 0.270 179 L C -0.108 176.795 176.870 0.055 0.000 1.003 179 L CA -0.433 54.469 54.840 0.102 0.000 0.862 179 L CB 1.346 43.445 42.059 0.067 0.000 1.221 179 L HN 0.759 nan 8.230 nan 0.000 0.430 180 K N 2.696 123.121 120.400 0.041 0.000 2.484 180 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 180 K C -0.076 176.535 176.600 0.019 0.000 1.013 180 K CA 0.023 56.328 56.287 0.031 0.000 1.029 180 K CB 0.487 33.003 32.500 0.027 0.000 0.902 180 K HN 0.462 nan 8.250 nan 0.000 0.481 181 E N 1.038 121.250 120.200 0.021 0.000 2.606 181 E HA -0.074 4.276 4.350 -0.000 0.000 0.248 181 E C 0.963 177.569 176.600 0.011 0.000 1.005 181 E CA 0.623 57.033 56.400 0.015 0.000 0.946 181 E CB 0.145 29.855 29.700 0.017 0.000 0.928 181 E HN 0.902 nan 8.360 nan 0.000 0.494 182 G N 1.989 110.791 108.800 0.005 0.000 2.316 182 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.203 182 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.203 182 G C 0.320 175.218 174.900 -0.003 0.000 0.999 182 G CA -0.239 44.864 45.100 0.004 0.000 0.649 182 G HN 0.436 nan 8.290 nan 0.000 0.489 183 V N 2.856 122.762 119.914 -0.013 0.000 2.715 183 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 183 V C 1.195 177.260 176.094 -0.049 0.000 1.054 183 V CA -0.031 62.250 62.300 -0.031 0.000 1.077 183 V CB 1.323 33.114 31.823 -0.053 0.000 0.972 183 V HN 0.366 nan 8.190 nan 0.000 0.484 184 L N 4.477 125.672 121.223 -0.047 0.000 2.399 184 L HA 0.613 4.953 4.340 -0.000 0.000 0.265 184 L C -0.409 176.409 176.870 -0.087 0.000 1.089 184 L CA -0.604 54.206 54.840 -0.050 0.000 0.802 184 L CB 1.501 43.545 42.059 -0.025 0.000 1.180 184 L HN 0.326 nan 8.230 nan 0.000 0.454 185 V N 2.639 122.505 119.914 -0.081 0.000 2.588 185 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 185 V C -0.191 175.866 176.094 -0.061 0.000 1.042 185 V CA -0.370 61.867 62.300 -0.103 0.000 0.877 185 V CB 2.143 33.894 31.823 -0.120 0.000 0.996 185 V HN 0.473 nan 8.190 nan 0.000 0.425 186 I N 3.698 124.235 120.570 -0.055 0.000 2.377 186 I HA 0.483 4.652 4.170 -0.000 0.000 0.293 186 I C -0.052 176.027 176.117 -0.062 0.000 0.987 186 I CA -0.318 60.951 61.300 -0.052 0.000 1.185 186 I CB 1.768 39.743 38.000 -0.043 0.000 1.341 186 I HN 0.666 nan 8.210 nan 0.000 0.455 187 E N 7.304 127.463 120.200 -0.069 0.000 2.182 187 E HA 0.462 4.811 4.350 -0.000 0.000 0.258 187 E C -1.124 175.414 176.600 -0.103 0.000 0.879 187 E CA -0.529 55.833 56.400 -0.064 0.000 0.754 187 E CB 1.257 30.937 29.700 -0.032 0.000 1.162 187 E HN 0.525 nan 8.360 nan 0.000 0.419 188 L N 0.000 121.140 121.223 -0.138 0.000 2.949 188 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 188 L CA 0.000 54.731 54.840 -0.181 0.000 0.813 188 L CB 0.000 41.899 42.059 -0.266 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502