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 2ooy_1_G DATA FIRST_RESID 2 DATA SEQUENCE MDVQETQKGA LKEIQAFIRS RTSYDVLPTS FRLIVFDVTL FVKTSLSLLT DATA SEQUENCE LNNIVSAPLW DSEANKFAGL LTMADFVNVI KYYYQSSSFP EAIAEIDKFR DATA SEQUENCE LLGLREVERK IGAIPPETIY VHPMHSLMDA CLAMSKSRAR RIPLIDVDGE DATA SEQUENCE TGSEMIVSVL TQYRILKFIS MNCKETAMLR VPLNQMTIGT WSNLATASME DATA SEQUENCE TKVYDVIKML AEKNISAVPI VNSEGTLLNV YESVDVMHLI QDGDYSNLDL DATA SEQUENCE SVGEALLKRP ANFDGVHTCR ATDRLDGIFD AIKHSRVHRL FVVDENLKLE DATA SEQUENCE GILSLADILN YIIYDKXXXX XXXXXTDNFE SAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.300 176.300 -0.000 0.000 1.140 2 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 2 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 3 D N 0.516 120.916 120.400 -0.000 0.000 2.575 3 D HA 0.236 4.838 4.640 -0.064 0.000 0.214 3 D C -0.170 176.132 176.300 0.003 0.000 1.100 3 D CA -0.081 53.920 54.000 0.002 0.000 0.790 3 D CB 2.264 43.066 40.800 0.003 0.000 2.767 3 D HN 0.038 nan 8.370 nan 0.000 0.474 4 V N 3.291 123.207 119.914 0.004 0.000 2.287 4 V HA -0.248 3.833 4.120 -0.064 0.000 0.248 4 V C 2.109 178.209 176.094 0.010 0.000 1.053 4 V CA 2.907 65.210 62.300 0.005 0.000 1.027 4 V CB -0.211 31.615 31.823 0.005 0.000 0.646 4 V HN 0.672 nan 8.190 nan 0.000 0.447 5 Q N 0.475 120.283 119.800 0.013 0.000 2.061 5 Q HA -0.181 4.121 4.340 -0.064 0.000 0.204 5 Q C 2.151 178.163 176.000 0.019 0.000 0.984 5 Q CA 3.044 58.858 55.803 0.020 0.000 0.846 5 Q CB -0.637 28.111 28.738 0.017 0.000 0.902 5 Q HN 0.822 nan 8.270 nan 0.000 0.421 6 E N -1.300 118.907 120.200 0.011 0.000 2.158 6 E HA -0.056 4.256 4.350 -0.064 0.000 0.191 6 E C 1.890 178.494 176.600 0.005 0.000 0.982 6 E CA 1.359 57.765 56.400 0.009 0.000 0.823 6 E CB -0.945 28.758 29.700 0.005 0.000 0.766 6 E HN 0.565 nan 8.360 nan 0.000 0.468 7 T N 0.022 114.577 114.554 0.002 0.000 2.995 7 T HA -0.057 4.255 4.350 -0.064 0.000 0.269 7 T C 2.067 176.763 174.700 -0.006 0.000 1.091 7 T CA 1.054 63.151 62.100 -0.005 0.000 1.128 7 T CB -0.006 68.857 68.868 -0.009 0.000 0.891 7 T HN 0.513 nan 8.240 nan 0.000 0.492 8 Q N 1.105 120.909 119.800 0.007 0.000 2.079 8 Q HA -0.098 4.204 4.340 -0.064 0.000 0.200 8 Q C 2.165 178.176 176.000 0.019 0.000 0.974 8 Q CA 1.091 56.904 55.803 0.016 0.000 0.840 8 Q CB 0.065 28.831 28.738 0.047 0.000 0.898 8 Q HN 0.215 nan 8.270 nan 0.000 0.430 9 K N -0.377 120.035 120.400 0.021 0.000 2.020 9 K HA -0.154 4.128 4.320 -0.064 0.000 0.212 9 K C 2.064 178.667 176.600 0.004 0.000 1.050 9 K CA 1.577 57.874 56.287 0.016 0.000 0.929 9 K CB -0.844 31.664 32.500 0.013 0.000 0.714 9 K HN 0.406 nan 8.250 nan 0.000 0.443 10 G N 0.898 109.698 108.800 -0.001 0.000 2.421 10 G HA2 -0.119 3.803 3.960 -0.064 0.000 0.217 10 G HA3 -0.119 3.803 3.960 -0.064 0.000 0.217 10 G C 1.720 176.610 174.900 -0.016 0.000 1.143 10 G CA 0.932 46.028 45.100 -0.007 0.000 0.784 10 G HN 0.369 nan 8.290 nan 0.000 0.541 11 A N 1.090 123.895 122.820 -0.026 0.000 1.851 11 A HA 0.020 4.301 4.320 -0.064 0.000 0.216 11 A C 2.413 179.968 177.584 -0.049 0.000 1.195 11 A CA 1.344 53.349 52.037 -0.053 0.000 0.622 11 A CB -0.546 18.412 19.000 -0.070 0.000 0.831 11 A HN 0.311 nan 8.150 nan 0.000 0.444 12 L N -0.548 120.661 121.223 -0.023 0.000 1.990 12 L HA -0.270 4.032 4.340 -0.064 0.000 0.213 12 L C 2.606 179.474 176.870 -0.004 0.000 1.072 12 L CA 2.209 57.043 54.840 -0.010 0.000 0.755 12 L CB -0.900 41.167 42.059 0.013 0.000 0.889 12 L HN 0.446 nan 8.230 nan 0.000 0.432 13 K N -0.105 120.295 120.400 -0.000 0.000 2.059 13 K HA -0.219 4.063 4.320 -0.064 0.000 0.212 13 K C 1.966 178.578 176.600 0.020 0.000 1.050 13 K CA 1.633 57.926 56.287 0.010 0.000 0.927 13 K CB -0.214 32.291 32.500 0.008 0.000 0.714 13 K HN 0.370 nan 8.250 nan 0.000 0.447 14 E N 0.917 121.123 120.200 0.011 0.000 2.072 14 E HA -0.131 4.181 4.350 -0.064 0.000 0.191 14 E C 2.148 178.786 176.600 0.064 0.000 0.985 14 E CA 0.828 57.246 56.400 0.030 0.000 0.801 14 E CB -0.323 29.378 29.700 0.002 0.000 0.750 14 E HN 0.270 nan 8.360 nan 0.000 0.452 15 I N 1.871 122.447 120.570 0.009 0.000 2.151 15 I HA -0.294 3.838 4.170 -0.064 0.000 0.243 15 I C 2.437 178.636 176.117 0.137 0.000 1.080 15 I CA 1.464 62.779 61.300 0.025 0.000 1.339 15 I CB -1.331 36.633 38.000 -0.059 0.000 1.039 15 I HN 0.197 nan 8.210 nan 0.000 0.409 16 Q N 0.675 120.522 119.800 0.078 0.000 2.061 16 Q HA -0.175 4.127 4.340 -0.064 0.000 0.204 16 Q C 2.423 178.477 176.000 0.091 0.000 0.984 16 Q CA 1.976 57.824 55.803 0.074 0.000 0.846 16 Q CB -0.317 28.444 28.738 0.039 0.000 0.902 16 Q HN 0.580 nan 8.270 nan 0.000 0.421 17 A N 0.738 123.613 122.820 0.092 0.000 1.930 17 A HA -0.169 4.113 4.320 -0.064 0.000 0.217 17 A C 1.880 179.524 177.584 0.100 0.000 1.175 17 A CA 1.031 53.114 52.037 0.077 0.000 0.627 17 A CB -0.734 18.306 19.000 0.066 0.000 0.815 17 A HN 0.444 nan 8.150 nan 0.000 0.443 18 F N 0.758 120.712 119.950 0.008 0.000 2.046 18 F HA -0.200 4.289 4.527 -0.063 0.000 0.297 18 F C 1.893 177.727 175.800 0.057 0.000 1.123 18 F CA 1.923 59.935 58.000 0.019 0.000 1.199 18 F CB -0.433 38.560 39.000 -0.012 0.000 0.972 18 F HN 0.174 nan 8.300 nan 0.000 0.474 19 I N 0.826 121.476 120.570 0.134 0.000 2.091 19 I HA -0.428 3.703 4.170 -0.064 0.000 0.240 19 I C 2.606 178.672 176.117 -0.085 0.000 1.046 19 I CA 2.183 63.501 61.300 0.031 0.000 1.306 19 I CB -0.573 37.516 38.000 0.147 0.000 1.018 19 I HN 0.134 nan 8.210 nan 0.000 0.404 20 R N 0.343 120.823 120.500 -0.033 0.000 2.127 20 R HA -0.163 4.139 4.340 -0.064 0.000 0.238 20 R C 2.295 178.554 176.300 -0.068 0.000 1.134 20 R CA 1.787 57.869 56.100 -0.030 0.000 0.975 20 R CB -0.599 29.698 30.300 -0.005 0.000 0.865 20 R HN 0.538 nan 8.270 nan 0.000 0.447 21 S N -0.135 115.491 115.700 -0.123 0.000 2.562 21 S HA 0.095 4.527 4.470 -0.064 0.000 0.221 21 S C 0.744 175.257 174.600 -0.145 0.000 0.975 21 S CA -0.021 58.109 58.200 -0.116 0.000 0.918 21 S CB 0.184 63.316 63.200 -0.113 0.000 0.772 21 S HN -0.033 nan 8.310 nan 0.000 0.531 22 R N 2.882 123.256 120.500 -0.210 0.000 2.540 22 R HA 0.489 4.791 4.340 -0.064 0.000 0.287 22 R C 0.284 176.551 176.300 -0.056 0.000 0.980 22 R CA -0.530 55.486 56.100 -0.141 0.000 0.966 22 R CB 1.029 31.221 30.300 -0.181 0.000 1.106 22 R HN 0.469 nan 8.270 nan 0.000 0.480 23 T N -1.603 112.950 114.554 -0.001 0.000 2.904 23 T HA 0.153 4.465 4.350 -0.064 0.000 0.290 23 T C 1.133 175.831 174.700 -0.003 0.000 1.018 23 T CA -0.487 61.643 62.100 0.051 0.000 1.075 23 T CB 0.960 69.913 68.868 0.142 0.000 0.986 23 T HN 0.393 nan 8.240 nan 0.000 0.523 24 S N 1.055 116.765 115.700 0.016 0.000 2.368 24 S HA -0.224 4.207 4.470 -0.064 0.000 0.226 24 S C 1.483 176.038 174.600 -0.076 0.000 1.044 24 S CA 1.783 59.953 58.200 -0.049 0.000 1.062 24 S CB -1.267 61.918 63.200 -0.024 0.000 0.931 24 S HN 0.863 nan 8.310 nan 0.000 0.440 25 Y N 2.770 122.999 120.300 -0.118 0.000 2.215 25 Y HA -0.313 4.198 4.550 -0.065 0.000 0.282 25 Y C 1.669 177.478 175.900 -0.152 0.000 1.207 25 Y CA 1.945 59.977 58.100 -0.113 0.000 1.196 25 Y CB -0.498 37.930 38.460 -0.053 0.000 0.969 25 Y HN 0.194 nan 8.280 nan 0.000 0.528 26 D N -0.531 119.726 120.400 -0.238 0.000 2.219 26 D HA -0.124 4.477 4.640 -0.064 0.000 0.205 26 D C 2.205 178.119 176.300 -0.644 0.000 0.970 26 D CA 1.455 55.226 54.000 -0.381 0.000 0.851 26 D CB 0.017 40.697 40.800 -0.200 0.000 0.943 26 D HN 0.402 nan 8.370 nan 0.000 0.488 27 V N 1.093 120.547 119.914 -0.767 0.000 2.719 27 V HA -0.065 4.016 4.120 -0.064 0.000 0.252 27 V C 1.516 177.292 176.094 -0.530 0.000 1.065 27 V CA 0.324 62.047 62.300 -0.961 0.000 1.086 27 V CB -0.226 31.163 31.823 -0.722 0.000 0.700 27 V HN 0.125 nan 8.190 nan 0.000 0.467 28 L N 1.507 122.433 121.223 -0.494 0.000 2.506 28 L HA 0.125 4.427 4.340 -0.064 0.000 0.281 28 L C -1.903 174.788 176.870 -0.299 0.000 1.228 28 L CA -1.168 53.371 54.840 -0.501 0.000 0.850 28 L CB -0.348 41.378 42.059 -0.556 0.000 1.110 28 L HN 0.142 nan 8.230 nan 0.000 0.496 29 P HA 0.020 nan 4.420 nan 0.000 0.274 29 P C 0.590 177.978 177.300 0.147 0.000 1.246 29 P CA -0.436 62.672 63.100 0.015 0.000 0.795 29 P CB 0.568 32.308 31.700 0.067 0.000 1.006 30 T N -2.130 112.478 114.554 0.090 0.000 3.035 30 T HA -0.002 4.310 4.350 -0.064 0.000 0.268 30 T C 0.465 175.212 174.700 0.078 0.000 1.109 30 T CA 1.178 63.317 62.100 0.065 0.000 1.119 30 T CB -0.388 68.502 68.868 0.037 0.000 0.900 30 T HN 0.370 nan 8.240 nan 0.000 0.503 31 S N 0.015 115.784 115.700 0.116 0.000 2.599 31 S HA 0.546 4.978 4.470 -0.064 0.000 0.269 31 S C -0.945 173.700 174.600 0.074 0.000 1.135 31 S CA -1.116 57.079 58.200 -0.007 0.000 1.027 31 S CB -0.066 63.114 63.200 -0.034 0.000 1.129 31 S HN 0.432 nan 8.310 nan 0.000 0.458 32 F N 2.266 122.193 119.950 -0.037 0.000 2.782 32 F HA 0.787 5.275 4.527 -0.066 0.000 0.366 32 F C -0.195 175.584 175.800 -0.035 0.000 1.171 32 F CA -1.364 56.613 58.000 -0.038 0.000 1.064 32 F CB 0.810 39.779 39.000 -0.051 0.000 1.449 32 F HN 0.518 nan 8.300 nan 0.000 0.520 33 R N 1.380 122.000 120.500 0.201 0.000 2.628 33 R HA 0.699 5.001 4.340 -0.064 0.000 0.288 33 R C -2.476 173.912 176.300 0.146 0.000 0.980 33 R CA -0.731 55.409 56.100 0.068 0.000 0.891 33 R CB 2.186 32.517 30.300 0.051 0.000 1.188 33 R HN 0.912 nan 8.270 nan 0.000 0.450 34 L N 5.173 126.440 121.223 0.073 0.000 2.385 34 L HA 0.517 4.818 4.340 -0.064 0.000 0.273 34 L C -1.292 175.586 176.870 0.012 0.000 0.990 34 L CA -0.691 54.191 54.840 0.069 0.000 0.821 34 L CB 1.691 43.807 42.059 0.094 0.000 1.279 34 L HN 0.544 nan 8.230 nan 0.000 0.412 35 I N 5.721 126.286 120.570 -0.010 0.000 2.412 35 I HA 0.578 4.710 4.170 -0.064 0.000 0.296 35 I C -0.464 175.604 176.117 -0.082 0.000 0.987 35 I CA -0.626 60.664 61.300 -0.016 0.000 1.180 35 I CB 1.702 39.684 38.000 -0.030 0.000 1.340 35 I HN 0.314 nan 8.210 nan 0.000 0.455 36 V N 6.479 126.389 119.914 -0.006 0.000 2.760 36 V HA 0.479 4.561 4.120 -0.064 0.000 0.309 36 V C -0.601 175.643 176.094 0.250 0.000 1.077 36 V CA -0.732 61.581 62.300 0.022 0.000 0.910 36 V CB 2.439 34.278 31.823 0.026 0.000 1.008 36 V HN 0.409 nan 8.190 nan 0.000 0.424 37 F N 1.620 121.634 119.950 0.107 0.000 2.443 37 F HA 0.401 4.887 4.527 -0.068 0.000 0.335 37 F C 0.363 176.245 175.800 0.136 0.000 1.104 37 F CA -0.881 57.180 58.000 0.101 0.000 1.013 37 F CB 1.819 40.870 39.000 0.086 0.000 1.136 37 F HN 0.527 nan 8.300 nan 0.000 0.470 38 D N 2.527 123.105 120.400 0.297 0.000 2.434 38 D HA 0.018 4.620 4.640 -0.064 0.000 0.252 38 D C 1.070 177.450 176.300 0.132 0.000 1.185 38 D CA -0.119 54.012 54.000 0.218 0.000 0.886 38 D CB 1.485 42.371 40.800 0.142 0.000 1.148 38 D HN 0.328 nan 8.370 nan 0.000 0.483 39 V N 2.451 122.414 119.914 0.081 0.000 2.982 39 V HA -0.221 3.861 4.120 -0.064 0.000 0.265 39 V C 2.120 178.197 176.094 -0.029 0.000 1.122 39 V CA 1.992 64.296 62.300 0.006 0.000 1.143 39 V CB -1.846 29.937 31.823 -0.067 0.000 0.726 39 V HN 0.781 nan 8.190 nan 0.000 0.507 40 T N -2.603 111.932 114.554 -0.033 0.000 3.081 40 T HA 0.252 4.564 4.350 -0.064 0.000 0.255 40 T C 0.677 175.279 174.700 -0.163 0.000 1.113 40 T CA -0.191 61.848 62.100 -0.103 0.000 1.082 40 T CB -0.424 68.383 68.868 -0.102 0.000 0.939 40 T HN 0.364 nan 8.240 nan 0.000 0.506 41 L N 1.428 122.602 121.223 -0.083 0.000 2.554 41 L HA 0.161 4.463 4.340 -0.064 0.000 0.293 41 L C 0.486 177.308 176.870 -0.080 0.000 1.252 41 L CA -0.268 54.528 54.840 -0.074 0.000 0.862 41 L CB 0.016 42.040 42.059 -0.057 0.000 1.113 41 L HN 0.181 nan 8.230 nan 0.000 0.510 42 F N 0.926 120.886 119.950 0.016 0.000 2.450 42 F HA 0.016 4.510 4.527 -0.055 0.000 0.339 42 F C 1.342 177.190 175.800 0.080 0.000 1.146 42 F CA -0.294 57.736 58.000 0.050 0.000 1.267 42 F CB 0.952 39.972 39.000 0.033 0.000 1.178 42 F HN 0.187 nan 8.300 nan 0.000 0.585 43 V N 2.064 122.208 119.914 0.384 0.000 2.261 43 V HA -0.316 3.766 4.120 -0.064 0.000 0.246 43 V C 2.255 178.528 176.094 0.298 0.000 1.047 43 V CA 2.191 64.698 62.300 0.346 0.000 1.015 43 V CB -0.534 31.530 31.823 0.402 0.000 0.642 43 V HN 0.743 nan 8.190 nan 0.000 0.446 44 K N 0.296 120.847 120.400 0.251 0.000 2.000 44 K HA -0.228 4.053 4.320 -0.064 0.000 0.218 44 K C 2.200 178.853 176.600 0.088 0.000 1.053 44 K CA 2.614 58.985 56.287 0.140 0.000 0.946 44 K CB -1.060 31.485 32.500 0.075 0.000 0.723 44 K HN 0.431 nan 8.250 nan 0.000 0.446 45 T N -0.075 114.535 114.554 0.094 0.000 2.699 45 T HA -0.201 4.111 4.350 -0.064 0.000 0.268 45 T C 1.929 176.601 174.700 -0.046 0.000 1.036 45 T CA 1.767 63.881 62.100 0.023 0.000 1.147 45 T CB -0.581 68.316 68.868 0.049 0.000 0.862 45 T HN 0.538 nan 8.240 nan 0.000 0.446 46 S N 0.805 116.498 115.700 -0.012 0.000 2.368 46 S HA -0.024 4.408 4.470 -0.064 0.000 0.225 46 S C 2.110 176.736 174.600 0.043 0.000 1.030 46 S CA 0.834 58.973 58.200 -0.103 0.000 0.999 46 S CB -0.577 62.681 63.200 0.097 0.000 0.844 46 S HN 0.471 nan 8.310 nan 0.000 0.459 47 L N 1.219 122.497 121.223 0.091 0.000 1.989 47 L HA -0.115 4.187 4.340 -0.064 0.000 0.211 47 L C 2.946 179.813 176.870 -0.005 0.000 1.071 47 L CA 1.730 56.576 54.840 0.011 0.000 0.749 47 L CB -0.851 41.161 42.059 -0.079 0.000 0.890 47 L HN 0.402 nan 8.230 nan 0.000 0.431 48 S N 0.278 115.972 115.700 -0.010 0.000 2.372 48 S HA -0.246 4.185 4.470 -0.064 0.000 0.227 48 S C 1.918 176.529 174.600 0.019 0.000 1.044 48 S CA 1.467 59.663 58.200 -0.006 0.000 1.050 48 S CB -0.581 62.612 63.200 -0.012 0.000 0.901 48 S HN 0.315 nan 8.310 nan 0.000 0.447 49 L N 0.751 121.977 121.223 0.004 0.000 2.043 49 L HA -0.188 4.114 4.340 -0.064 0.000 0.212 49 L C 2.315 179.311 176.870 0.211 0.000 1.075 49 L CA 1.255 56.132 54.840 0.062 0.000 0.752 49 L CB -0.758 41.202 42.059 -0.166 0.000 0.891 49 L HN 0.300 nan 8.230 nan 0.000 0.432 50 L N -1.069 120.290 121.223 0.226 0.000 2.093 50 L HA -0.161 4.140 4.340 -0.064 0.000 0.208 50 L C 2.593 179.515 176.870 0.088 0.000 1.085 50 L CA 1.422 56.370 54.840 0.179 0.000 0.755 50 L CB -0.887 41.247 42.059 0.125 0.000 0.904 50 L HN 0.261 nan 8.230 nan 0.000 0.435 51 T N 1.006 115.595 114.554 0.057 0.000 2.668 51 T HA -0.076 4.236 4.350 -0.064 0.000 0.262 51 T C 1.715 176.462 174.700 0.077 0.000 1.045 51 T CA 1.266 63.401 62.100 0.060 0.000 1.152 51 T CB -0.263 68.635 68.868 0.050 0.000 0.864 51 T HN 0.196 nan 8.240 nan 0.000 0.419 52 L N 0.299 121.561 121.223 0.066 0.000 2.552 52 L HA 0.284 4.586 4.340 -0.064 0.000 0.227 52 L C 0.991 177.899 176.870 0.063 0.000 1.146 52 L CA 1.173 56.048 54.840 0.058 0.000 0.858 52 L CB -1.634 40.451 42.059 0.043 0.000 0.969 52 L HN 0.203 nan 8.230 nan 0.000 0.451 53 N N 0.727 119.475 118.700 0.080 0.000 2.280 53 N HA -0.037 4.665 4.740 -0.064 0.000 0.192 53 N C 0.137 175.686 175.510 0.065 0.000 1.109 53 N CA -0.008 53.090 53.050 0.080 0.000 0.855 53 N CB 0.090 38.646 38.487 0.115 0.000 0.974 53 N HN 0.311 nan 8.380 nan 0.000 0.482 54 N N 0.431 119.173 118.700 0.069 0.000 2.754 54 N HA -0.155 4.547 4.740 -0.064 0.000 0.248 54 N C -1.207 174.329 175.510 0.044 0.000 1.093 54 N CA 0.650 53.739 53.050 0.066 0.000 0.699 54 N CB -1.129 37.394 38.487 0.059 0.000 1.016 54 N HN 0.457 nan 8.380 nan 0.000 0.552 55 I N -4.899 115.692 120.570 0.035 0.000 2.957 55 I HA 0.582 4.713 4.170 -0.064 0.000 0.310 55 I C 1.280 177.391 176.117 -0.010 0.000 1.063 55 I CA -1.042 60.258 61.300 -0.001 0.000 1.033 55 I CB 1.765 39.755 38.000 -0.017 0.000 1.230 55 I HN -0.166 nan 8.210 nan 0.000 0.447 56 V N -1.017 118.874 119.914 -0.039 0.000 3.643 56 V HA 0.389 4.471 4.120 -0.064 0.000 0.280 56 V C 0.617 176.704 176.094 -0.011 0.000 1.351 56 V CA 0.153 62.433 62.300 -0.033 0.000 1.073 56 V CB -0.243 31.549 31.823 -0.051 0.000 0.863 56 V HN 0.722 nan 8.190 nan 0.000 0.436 57 S N -0.073 115.600 115.700 -0.046 0.000 2.535 57 S HA 0.860 5.291 4.470 -0.064 0.000 0.272 57 S C -0.849 173.642 174.600 -0.182 0.000 1.149 57 S CA 0.105 58.267 58.200 -0.064 0.000 0.888 57 S CB 1.916 65.086 63.200 -0.050 0.000 1.110 57 S HN 0.977 nan 8.310 nan 0.000 0.463 58 A N 3.416 126.085 122.820 -0.252 0.000 2.455 58 A HA 0.848 5.130 4.320 -0.064 0.000 0.300 58 A C -3.226 174.241 177.584 -0.196 0.000 1.040 58 A CA -1.872 49.888 52.037 -0.461 0.000 0.697 58 A CB 1.232 19.364 19.000 -1.446 0.000 1.265 58 A HN 0.435 nan 8.150 nan 0.000 0.407 59 P HA 0.273 nan 4.420 nan 0.000 0.271 59 P C -0.515 176.855 177.300 0.116 0.000 1.226 59 P CA 0.156 63.343 63.100 0.145 0.000 0.765 59 P CB 0.337 32.193 31.700 0.261 0.000 0.835 60 L N 3.337 124.591 121.223 0.052 0.000 2.426 60 L HA 0.295 4.597 4.340 -0.064 0.000 0.271 60 L C 0.435 177.383 176.870 0.130 0.000 1.169 60 L CA -0.118 54.756 54.840 0.056 0.000 0.836 60 L CB 0.649 42.663 42.059 -0.075 0.000 1.112 60 L HN 0.444 nan 8.230 nan 0.000 0.465 61 W N 4.521 125.820 121.300 -0.003 0.000 2.532 61 W HA 0.403 5.053 4.660 -0.017 0.000 0.321 61 W C -1.441 175.067 176.519 -0.018 0.000 1.037 61 W CA -0.632 56.719 57.345 0.009 0.000 1.220 61 W CB 1.977 31.471 29.460 0.058 0.000 1.361 61 W HN 0.628 nan 8.180 nan 0.000 0.468 62 D N 2.664 122.603 120.400 -0.768 0.000 2.819 62 D HA 0.411 5.013 4.640 -0.064 0.000 0.232 62 D C -0.167 175.623 176.300 -0.850 0.000 1.160 62 D CA -0.248 53.367 54.000 -0.640 0.000 0.858 62 D CB 2.537 43.129 40.800 -0.346 0.000 1.610 62 D HN 0.232 nan 8.370 nan 0.000 0.481 63 S N 2.733 118.116 115.700 -0.528 0.000 3.718 63 S HA 0.039 4.471 4.470 -0.064 0.000 0.238 63 S C 1.208 175.757 174.600 -0.084 0.000 1.136 63 S CA 0.551 58.521 58.200 -0.384 0.000 0.950 63 S CB -0.579 62.613 63.200 -0.013 0.000 1.096 63 S HN 0.309 nan 8.310 nan 0.000 0.467 64 E N 2.225 122.391 120.200 -0.057 0.000 2.628 64 E HA -0.308 4.004 4.350 -0.064 0.000 0.255 64 E C 1.634 178.165 176.600 -0.115 0.000 1.118 64 E CA 2.743 59.094 56.400 -0.082 0.000 1.303 64 E CB -1.002 28.637 29.700 -0.101 0.000 1.142 64 E HN 0.818 nan 8.360 nan 0.000 0.450 65 A N -1.381 121.312 122.820 -0.212 0.000 2.192 65 A HA 0.198 4.479 4.320 -0.064 0.000 0.208 65 A C 0.477 177.918 177.584 -0.239 0.000 1.220 65 A CA 0.574 52.483 52.037 -0.214 0.000 0.900 65 A CB 0.207 19.053 19.000 -0.257 0.000 0.937 65 A HN 0.274 nan 8.150 nan 0.000 0.487 66 N N 0.026 118.515 118.700 -0.352 0.000 2.708 66 N HA -0.175 4.527 4.740 -0.064 0.000 0.251 66 N C -0.474 174.689 175.510 -0.579 0.000 1.017 66 N CA 1.440 54.245 53.050 -0.409 0.000 0.742 66 N CB -1.030 37.554 38.487 0.162 0.000 0.943 66 N HN 0.676 nan 8.380 nan 0.000 0.539 67 K N -0.412 119.531 120.400 -0.762 0.000 2.295 67 K HA 0.469 4.750 4.320 -0.064 0.000 0.239 67 K C -0.350 175.956 176.600 -0.490 0.000 0.991 67 K CA -0.956 55.068 56.287 -0.439 0.000 0.845 67 K CB 1.282 33.642 32.500 -0.233 0.000 1.197 67 K HN 0.070 nan 8.250 nan 0.000 0.441 68 F N 0.887 120.688 119.950 -0.247 0.000 2.427 68 F HA 0.349 4.839 4.527 -0.061 0.000 0.352 68 F C 0.218 175.954 175.800 -0.106 0.000 1.100 68 F CA -0.262 57.686 58.000 -0.087 0.000 1.191 68 F CB 1.010 40.019 39.000 0.015 0.000 1.128 68 F HN 0.565 nan 8.300 nan 0.000 0.533 69 A N 4.702 126.983 122.820 -0.899 0.000 2.545 69 A HA 0.640 4.921 4.320 -0.064 0.000 0.277 69 A C 0.746 177.811 177.584 -0.865 0.000 1.301 69 A CA 0.239 51.862 52.037 -0.690 0.000 0.935 69 A CB -1.176 17.593 19.000 -0.385 0.000 1.093 69 A HN 1.848 nan 8.150 nan 0.000 0.519 70 G N -1.145 106.561 108.800 -1.824 0.000 2.592 70 G HA2 0.170 4.092 3.960 -0.064 0.000 0.684 70 G HA3 0.170 4.092 3.960 -0.064 0.000 0.684 70 G C -1.008 173.675 174.900 -0.362 0.000 1.291 70 G CA -0.303 44.283 45.100 -0.857 0.000 0.891 70 G HN 1.127 nan 8.290 nan 0.000 0.544 71 L N 0.162 121.404 121.223 0.032 0.000 2.318 71 L HA 0.754 5.056 4.340 -0.064 0.000 0.277 71 L C 0.004 176.902 176.870 0.047 0.000 1.008 71 L CA -0.869 54.054 54.840 0.138 0.000 0.846 71 L CB 1.251 43.445 42.059 0.225 0.000 1.220 71 L HN 0.980 nan 8.230 nan 0.000 0.423 72 L N 4.929 126.171 121.223 0.031 0.000 2.361 72 L HA 0.601 4.903 4.340 -0.064 0.000 0.278 72 L C -0.044 176.871 176.870 0.075 0.000 1.113 72 L CA 0.996 55.865 54.840 0.047 0.000 0.849 72 L CB 0.860 42.985 42.059 0.110 0.000 1.155 72 L HN 0.749 nan 8.230 nan 0.000 0.452 73 T N 4.028 118.639 114.554 0.095 0.000 2.864 73 T HA 0.293 4.604 4.350 -0.064 0.000 0.299 73 T C 0.894 175.717 174.700 0.205 0.000 1.166 73 T CA -0.712 61.459 62.100 0.119 0.000 1.007 73 T CB 1.286 70.201 68.868 0.079 0.000 1.219 73 T HN 0.603 nan 8.240 nan 0.000 0.506 74 M N 1.851 121.571 119.600 0.201 0.000 2.539 74 M HA 0.104 4.546 4.480 -0.064 0.000 0.261 74 M C 2.200 178.669 176.300 0.281 0.000 1.069 74 M CA 1.164 56.632 55.300 0.279 0.000 1.081 74 M CB -1.712 30.974 32.600 0.142 0.000 1.412 74 M HN 0.759 nan 8.290 nan 0.000 0.482 75 A N -0.149 122.777 122.820 0.176 0.000 1.929 75 A HA -0.152 4.130 4.320 -0.064 0.000 0.216 75 A C 1.887 179.520 177.584 0.082 0.000 1.176 75 A CA 1.420 53.540 52.037 0.137 0.000 0.628 75 A CB -0.565 18.497 19.000 0.103 0.000 0.816 75 A HN 0.430 nan 8.150 nan 0.000 0.444 76 D N -0.408 119.995 120.400 0.005 0.000 2.157 76 D HA -0.225 4.377 4.640 -0.064 0.000 0.191 76 D C 1.557 177.707 176.300 -0.249 0.000 1.004 76 D CA 1.872 55.750 54.000 -0.203 0.000 0.854 76 D CB -0.333 40.253 40.800 -0.357 0.000 0.936 76 D HN 0.551 nan 8.370 nan 0.000 0.446 77 F N 0.589 120.586 119.950 0.078 0.000 2.270 77 F HA -0.046 4.445 4.527 -0.061 0.000 0.295 77 F C 2.560 178.455 175.800 0.159 0.000 1.087 77 F CA 0.081 58.153 58.000 0.121 0.000 1.365 77 F CB -0.947 38.143 39.000 0.149 0.000 1.056 77 F HN -0.206 nan 8.300 nan 0.000 0.506 78 V N 1.049 121.160 119.914 0.328 0.000 2.282 78 V HA -0.346 3.736 4.120 -0.064 0.000 0.249 78 V C 2.216 178.475 176.094 0.275 0.000 1.057 78 V CA 2.197 64.665 62.300 0.281 0.000 1.032 78 V CB -0.698 31.271 31.823 0.243 0.000 0.645 78 V HN 0.368 nan 8.190 nan 0.000 0.447 79 N N 0.191 119.015 118.700 0.206 0.000 2.039 79 N HA -0.154 4.548 4.740 -0.064 0.000 0.193 79 N C 1.964 177.617 175.510 0.238 0.000 1.044 79 N CA 1.699 54.878 53.050 0.214 0.000 0.847 79 N CB -0.931 37.500 38.487 -0.093 0.000 1.030 79 N HN 0.431 nan 8.380 nan 0.000 0.422 80 V N 2.163 122.150 119.914 0.121 0.000 2.324 80 V HA -0.214 3.867 4.120 -0.064 0.000 0.250 80 V C 2.139 178.515 176.094 0.470 0.000 1.060 80 V CA 1.421 63.886 62.300 0.275 0.000 1.042 80 V CB -0.488 31.416 31.823 0.134 0.000 0.650 80 V HN 0.229 nan 8.190 nan 0.000 0.450 81 I N 0.101 120.900 120.570 0.382 0.000 2.226 81 I HA -0.200 3.931 4.170 -0.064 0.000 0.245 81 I C 2.698 179.152 176.117 0.560 0.000 1.100 81 I CA 2.111 63.677 61.300 0.443 0.000 1.374 81 I CB -0.595 37.660 38.000 0.425 0.000 1.057 81 I HN 0.362 nan 8.210 nan 0.000 0.413 82 K N 1.027 121.704 120.400 0.462 0.000 2.057 82 K HA -0.261 4.021 4.320 -0.064 0.000 0.207 82 K C 2.263 179.115 176.600 0.420 0.000 1.049 82 K CA 1.750 58.282 56.287 0.407 0.000 0.931 82 K CB -0.581 32.124 32.500 0.341 0.000 0.714 82 K HN 0.358 nan 8.250 nan 0.000 0.440 83 Y N 0.299 120.811 120.300 0.352 0.000 2.145 83 Y HA -0.292 4.222 4.550 -0.060 0.000 0.286 83 Y C 1.966 177.970 175.900 0.173 0.000 1.145 83 Y CA 2.005 60.258 58.100 0.254 0.000 1.148 83 Y CB -0.481 38.105 38.460 0.209 0.000 0.981 83 Y HN 0.034 nan 8.280 nan 0.000 0.507 84 Y N -0.921 119.378 120.300 -0.002 0.000 2.224 84 Y HA -0.176 4.335 4.550 -0.066 0.000 0.289 84 Y C 0.661 176.399 175.900 -0.269 0.000 1.146 84 Y CA 1.123 59.096 58.100 -0.210 0.000 1.182 84 Y CB -0.755 37.652 38.460 -0.090 0.000 0.983 84 Y HN 0.044 nan 8.280 nan 0.000 0.524 85 Y N 1.251 121.592 120.300 0.070 0.000 2.379 85 Y HA 0.083 4.594 4.550 -0.064 0.000 0.337 85 Y C 1.246 177.098 175.900 -0.080 0.000 1.238 85 Y CA 0.046 58.118 58.100 -0.047 0.000 1.405 85 Y CB 0.309 38.738 38.460 -0.051 0.000 1.310 85 Y HN 0.228 nan 8.280 nan 0.000 0.569 86 Q N 0.266 120.099 119.800 0.055 0.000 2.503 86 Q HA -0.218 4.084 4.340 -0.064 0.000 0.267 86 Q C -0.905 175.042 176.000 -0.089 0.000 1.030 86 Q CA 0.990 56.796 55.803 0.005 0.000 1.041 86 Q CB -1.805 26.969 28.738 0.059 0.000 1.406 86 Q HN 0.791 nan 8.270 nan 0.000 0.524 87 S N -2.687 112.912 115.700 -0.169 0.000 2.715 87 S HA 0.567 4.999 4.470 -0.064 0.000 0.290 87 S C 0.096 174.546 174.600 -0.250 0.000 1.008 87 S CA 0.741 58.794 58.200 -0.244 0.000 0.850 87 S CB 1.079 64.025 63.200 -0.424 0.000 1.059 87 S HN 1.666 nan 8.310 nan 0.000 0.455 88 S N 2.777 118.380 115.700 -0.160 0.000 4.140 88 S HA -0.118 4.314 4.470 -0.064 0.000 0.258 88 S C 0.806 175.397 174.600 -0.015 0.000 1.856 88 S CA 1.517 59.694 58.200 -0.040 0.000 4.229 88 S CB -1.930 61.259 63.200 -0.018 0.000 0.212 88 S HN 2.527 nan 8.310 nan 0.000 0.455 89 S N -0.666 114.956 115.700 -0.129 0.000 1.767 89 S HA -0.006 4.426 4.470 -0.064 0.000 0.249 89 S C -0.708 173.599 174.600 -0.489 0.000 1.175 89 S CA 0.755 58.734 58.200 -0.368 0.000 1.181 89 S CB -1.128 61.727 63.200 -0.574 0.000 1.453 89 S HN 0.814 nan 8.310 nan 0.000 0.574 90 F N 1.539 121.443 119.950 -0.077 0.000 2.403 90 F HA 0.439 4.928 4.527 -0.064 0.000 0.355 90 F C -1.824 173.918 175.800 -0.097 0.000 1.119 90 F CA -1.969 55.992 58.000 -0.064 0.000 1.007 90 F CB 1.268 40.246 39.000 -0.037 0.000 1.194 90 F HN -0.140 nan 8.300 nan 0.000 0.443 91 P HA -0.157 nan 4.420 nan 0.000 0.225 91 P C 0.827 178.088 177.300 -0.065 0.000 1.148 91 P CA 1.140 64.183 63.100 -0.094 0.000 0.779 91 P CB 0.194 31.864 31.700 -0.050 0.000 0.780 92 E N -1.363 118.847 120.200 0.016 0.000 2.498 92 E HA 0.219 4.531 4.350 -0.064 0.000 0.203 92 E C 1.616 178.198 176.600 -0.030 0.000 1.013 92 E CA 0.149 56.550 56.400 0.001 0.000 0.927 92 E CB -0.418 29.301 29.700 0.033 0.000 1.012 92 E HN 0.019 nan 8.360 nan 0.000 0.482 93 A N 2.125 124.956 122.820 0.018 0.000 1.958 93 A HA -0.213 4.068 4.320 -0.064 0.000 0.221 93 A C 2.213 179.726 177.584 -0.118 0.000 1.178 93 A CA 1.544 53.616 52.037 0.058 0.000 0.642 93 A CB -0.715 18.432 19.000 0.245 0.000 0.816 93 A HN 0.352 nan 8.150 nan 0.000 0.453 94 I N -0.123 120.272 120.570 -0.292 0.000 2.194 94 I HA -0.285 3.847 4.170 -0.064 0.000 0.246 94 I C 2.535 178.228 176.117 -0.707 0.000 1.093 94 I CA 1.717 62.608 61.300 -0.681 0.000 1.355 94 I CB -0.231 37.494 38.000 -0.459 0.000 1.046 94 I HN 0.308 nan 8.210 nan 0.000 0.413 95 A N -0.473 122.095 122.820 -0.420 0.000 2.076 95 A HA -0.262 4.020 4.320 -0.064 0.000 0.220 95 A C 2.199 179.655 177.584 -0.213 0.000 1.160 95 A CA 1.823 53.679 52.037 -0.301 0.000 0.653 95 A CB -0.832 18.159 19.000 -0.014 0.000 0.801 95 A HN 0.629 nan 8.150 nan 0.000 0.455 96 E N -0.407 119.677 120.200 -0.194 0.000 2.209 96 E HA -0.181 4.131 4.350 -0.064 0.000 0.196 96 E C 1.512 178.077 176.600 -0.058 0.000 0.993 96 E CA 0.857 57.182 56.400 -0.125 0.000 0.819 96 E CB -0.319 29.337 29.700 -0.073 0.000 0.745 96 E HN 0.741 nan 8.360 nan 0.000 0.477 97 I N 1.418 121.939 120.570 -0.082 0.000 2.597 97 I HA -0.295 3.837 4.170 -0.064 0.000 0.262 97 I C 1.484 177.761 176.117 0.268 0.000 1.194 97 I CA 0.924 62.334 61.300 0.183 0.000 1.437 97 I CB -0.155 37.788 38.000 -0.095 0.000 1.096 97 I HN 0.040 nan 8.210 nan 0.000 0.451 98 D N 0.536 121.024 120.400 0.146 0.000 2.305 98 D HA -0.091 4.511 4.640 -0.064 0.000 0.206 98 D C 2.037 178.416 176.300 0.131 0.000 0.974 98 D CA 0.660 54.779 54.000 0.198 0.000 0.871 98 D CB 0.095 41.010 40.800 0.191 0.000 0.947 98 D HN 0.466 nan 8.370 nan 0.000 0.516 99 K N -0.266 120.145 120.400 0.018 0.000 2.097 99 K HA -0.119 4.162 4.320 -0.064 0.000 0.206 99 K C 0.752 177.468 176.600 0.192 0.000 1.049 99 K CA 0.501 56.783 56.287 -0.007 0.000 0.933 99 K CB -0.509 31.877 32.500 -0.190 0.000 0.717 99 K HN -0.004 nan 8.250 nan 0.000 0.442 100 F N 2.343 122.410 119.950 0.195 0.000 2.595 100 F HA 0.039 4.526 4.527 -0.067 0.000 0.359 100 F C 1.019 176.909 175.800 0.149 0.000 1.147 100 F CA -0.397 57.688 58.000 0.141 0.000 1.341 100 F CB 0.551 39.598 39.000 0.077 0.000 1.104 100 F HN -0.050 nan 8.300 nan 0.000 0.603 101 R N 1.965 122.619 120.500 0.256 0.000 2.720 101 R HA 0.297 4.598 4.340 -0.064 0.000 0.272 101 R C 0.594 176.915 176.300 0.036 0.000 0.991 101 R CA -1.069 55.035 56.100 0.006 0.000 1.010 101 R CB 0.880 31.037 30.300 -0.238 0.000 1.141 101 R HN 0.455 nan 8.270 nan 0.000 0.494 102 L N 1.455 122.677 121.223 -0.001 0.000 2.010 102 L HA -0.253 4.049 4.340 -0.064 0.000 0.219 102 L C 2.089 178.912 176.870 -0.078 0.000 1.077 102 L CA 1.531 56.357 54.840 -0.023 0.000 0.773 102 L CB -1.049 41.019 42.059 0.014 0.000 0.892 102 L HN 0.637 nan 8.230 nan 0.000 0.436 103 L N -0.205 120.974 121.223 -0.074 0.000 2.012 103 L HA -0.266 4.036 4.340 -0.064 0.000 0.236 103 L C 2.426 179.245 176.870 -0.085 0.000 1.099 103 L CA 2.544 57.333 54.840 -0.085 0.000 0.821 103 L CB -1.563 40.454 42.059 -0.071 0.000 0.918 103 L HN 0.382 nan 8.230 nan 0.000 0.445 104 G N -1.335 107.457 108.800 -0.013 0.000 2.446 104 G HA2 -0.305 3.616 3.960 -0.064 0.000 0.217 104 G HA3 -0.305 3.616 3.960 -0.064 0.000 0.217 104 G C 1.596 176.327 174.900 -0.282 0.000 1.168 104 G CA 1.008 46.141 45.100 0.054 0.000 0.771 104 G HN 0.408 nan 8.290 nan 0.000 0.551 105 L N 0.772 121.759 121.223 -0.393 0.000 1.971 105 L HA -0.072 4.229 4.340 -0.064 0.000 0.215 105 L C 2.926 179.538 176.870 -0.430 0.000 1.072 105 L CA 1.851 56.327 54.840 -0.607 0.000 0.758 105 L CB -0.472 41.360 42.059 -0.379 0.000 0.889 105 L HN 0.090 nan 8.230 nan 0.000 0.433 106 R N -0.546 119.781 120.500 -0.288 0.000 2.096 106 R HA -0.181 4.121 4.340 -0.064 0.000 0.235 106 R C 2.141 178.305 176.300 -0.226 0.000 1.127 106 R CA 1.217 57.172 56.100 -0.242 0.000 0.968 106 R CB -0.671 29.516 30.300 -0.188 0.000 0.861 106 R HN 0.444 nan 8.270 nan 0.000 0.440 107 E N 1.043 121.121 120.200 -0.204 0.000 2.070 107 E HA -0.137 4.174 4.350 -0.064 0.000 0.197 107 E C 1.944 178.423 176.600 -0.201 0.000 1.004 107 E CA 1.426 57.728 56.400 -0.163 0.000 0.805 107 E CB -0.289 29.346 29.700 -0.109 0.000 0.744 107 E HN 0.043 nan 8.360 nan 0.000 0.451 108 V N 1.045 120.787 119.914 -0.287 0.000 2.307 108 V HA -0.196 3.886 4.120 -0.064 0.000 0.245 108 V C 2.303 178.198 176.094 -0.332 0.000 1.045 108 V CA 2.053 64.176 62.300 -0.295 0.000 1.024 108 V CB -0.515 31.078 31.823 -0.383 0.000 0.651 108 V HN 0.310 nan 8.190 nan 0.000 0.449 109 E N 0.011 119.997 120.200 -0.356 0.000 2.049 109 E HA -0.271 4.041 4.350 -0.064 0.000 0.198 109 E C 2.265 178.669 176.600 -0.327 0.000 1.007 109 E CA 1.108 57.275 56.400 -0.388 0.000 0.809 109 E CB -0.277 29.211 29.700 -0.354 0.000 0.749 109 E HN 0.324 nan 8.360 nan 0.000 0.450 110 R N 1.270 121.624 120.500 -0.243 0.000 2.425 110 R HA -0.123 4.179 4.340 -0.064 0.000 0.206 110 R C 1.160 177.370 176.300 -0.150 0.000 1.117 110 R CA 0.806 56.803 56.100 -0.173 0.000 1.098 110 R CB -0.081 30.136 30.300 -0.139 0.000 0.843 110 R HN 0.120 nan 8.270 nan 0.000 0.480 111 K N -0.753 119.536 120.400 -0.184 0.000 2.589 111 K HA 0.098 4.380 4.320 -0.064 0.000 0.198 111 K C 0.802 177.305 176.600 -0.161 0.000 1.114 111 K CA -0.074 56.129 56.287 -0.140 0.000 1.070 111 K CB 0.322 32.749 32.500 -0.122 0.000 0.860 111 K HN 0.213 nan 8.250 nan 0.000 0.536 112 I N -4.985 115.464 120.570 -0.201 0.000 4.442 112 I HA 0.550 4.681 4.170 -0.064 0.000 0.331 112 I C 0.843 176.997 176.117 0.061 0.000 1.364 112 I CA -0.048 61.161 61.300 -0.152 0.000 1.207 112 I CB 1.628 39.376 38.000 -0.420 0.000 1.298 112 I HN 0.147 nan 8.210 nan 0.000 0.463 113 G N 1.677 110.470 108.800 -0.011 0.000 2.201 113 G HA2 -0.240 3.682 3.960 -0.064 0.000 0.212 113 G HA3 -0.240 3.682 3.960 -0.064 0.000 0.212 113 G C 1.038 175.934 174.900 -0.007 0.000 0.994 113 G CA 0.135 45.304 45.100 0.115 0.000 0.644 113 G HN 0.694 nan 8.290 nan 0.000 0.508 114 A N -0.820 121.728 122.820 -0.453 0.000 2.239 114 A HA 0.640 4.922 4.320 -0.064 0.000 0.209 114 A C 0.734 178.141 177.584 -0.295 0.000 1.171 114 A CA 1.438 53.017 52.037 -0.763 0.000 0.768 114 A CB 0.081 18.395 19.000 -1.143 0.000 0.790 114 A HN 1.193 nan 8.150 nan 0.000 0.478 115 I N 0.370 120.838 120.570 -0.170 0.000 2.610 115 I HA 0.389 4.521 4.170 -0.064 0.000 0.289 115 I C -2.534 173.561 176.117 -0.036 0.000 1.163 115 I CA -2.348 58.897 61.300 -0.093 0.000 1.044 115 I CB 2.225 40.152 38.000 -0.122 0.000 1.251 115 I HN -0.078 nan 8.210 nan 0.000 0.424 116 P HA 0.219 nan 4.420 nan 0.000 0.268 116 P C -2.207 175.103 177.300 0.016 0.000 1.208 116 P CA -0.771 62.344 63.100 0.025 0.000 0.777 116 P CB -0.141 31.588 31.700 0.048 0.000 0.875 117 P HA -0.209 nan 4.420 nan 0.000 0.222 117 P C 0.069 177.377 177.300 0.012 0.000 1.159 117 P CA 1.988 65.095 63.100 0.011 0.000 0.920 117 P CB -0.021 31.693 31.700 0.022 0.000 0.793 118 E N -1.834 118.391 120.200 0.042 0.000 2.288 118 E HA 0.454 4.766 4.350 -0.064 0.000 0.268 118 E C -0.261 176.400 176.600 0.101 0.000 0.885 118 E CA -1.019 55.414 56.400 0.054 0.000 0.767 118 E CB 0.001 29.735 29.700 0.056 0.000 1.220 118 E HN -0.078 nan 8.360 nan 0.000 0.427 119 T N 0.964 115.594 114.554 0.128 0.000 2.689 119 T HA 0.396 4.708 4.350 -0.064 0.000 0.308 119 T C 0.894 175.734 174.700 0.233 0.000 1.021 119 T CA -0.751 61.463 62.100 0.191 0.000 0.973 119 T CB 0.121 69.148 68.868 0.265 0.000 1.113 119 T HN 0.616 nan 8.240 nan 0.000 0.522 120 I N -1.745 118.967 120.570 0.236 0.000 2.947 120 I HA 0.427 4.559 4.170 -0.064 0.000 0.314 120 I C 0.288 176.552 176.117 0.245 0.000 1.028 120 I CA -1.387 60.091 61.300 0.297 0.000 1.077 120 I CB 0.012 38.127 38.000 0.193 0.000 1.274 120 I HN 0.476 nan 8.210 nan 0.000 0.485 121 Y N 2.966 123.261 120.300 -0.008 0.000 2.337 121 Y HA 0.029 4.544 4.550 -0.058 0.000 0.247 121 Y C 1.805 177.659 175.900 -0.077 0.000 1.036 121 Y CA 1.740 59.824 58.100 -0.027 0.000 1.041 121 Y CB -1.254 37.212 38.460 0.010 0.000 1.021 121 Y HN 0.508 nan 8.280 nan 0.000 0.473 122 V N 0.618 120.621 119.914 0.148 0.000 3.230 122 V HA -0.082 3.999 4.120 -0.064 0.000 0.302 122 V C -0.043 176.022 176.094 -0.048 0.000 1.158 122 V CA -0.675 61.675 62.300 0.084 0.000 1.279 122 V CB -0.040 31.845 31.823 0.103 0.000 0.983 122 V HN 0.519 nan 8.190 nan 0.000 0.506 123 H N 6.055 124.991 119.070 -0.223 0.000 2.722 123 H HA 0.387 4.903 4.556 -0.066 0.000 0.328 123 H C -1.830 173.380 175.328 -0.196 0.000 1.067 123 H CA -1.182 54.654 56.048 -0.355 0.000 1.447 123 H CB 1.607 30.825 29.762 -0.906 0.000 1.469 123 H HN 0.555 nan 8.280 nan 0.000 0.544 124 P HA -0.216 nan 4.420 nan 0.000 0.216 124 P C 1.034 178.357 177.300 0.037 0.000 1.150 124 P CA 1.434 64.443 63.100 -0.152 0.000 0.837 124 P CB 0.217 31.828 31.700 -0.149 0.000 0.786 125 M N -2.322 117.363 119.600 0.142 0.000 2.558 125 M HA 0.021 4.462 4.480 -0.064 0.000 0.255 125 M C 0.884 177.392 176.300 0.346 0.000 1.113 125 M CA 0.392 55.828 55.300 0.228 0.000 1.097 125 M CB -1.696 31.014 32.600 0.183 0.000 1.426 125 M HN 0.141 nan 8.290 nan 0.000 0.488 126 H N 0.495 119.690 119.070 0.208 0.000 2.732 126 H HA 0.109 4.627 4.556 -0.062 0.000 0.351 126 H C 0.490 175.857 175.328 0.064 0.000 1.090 126 H CA -0.564 55.547 56.048 0.106 0.000 1.431 126 H CB 0.761 30.592 29.762 0.115 0.000 1.447 126 H HN 0.093 nan 8.280 nan 0.000 0.582 127 S N 2.009 117.789 115.700 0.134 0.000 3.129 127 S HA -0.161 4.271 4.470 -0.064 0.000 0.371 127 S C 1.505 176.145 174.600 0.067 0.000 1.196 127 S CA -0.422 57.816 58.200 0.063 0.000 0.989 127 S CB 0.010 63.226 63.200 0.027 0.000 0.695 127 S HN 0.487 nan 8.310 nan 0.000 0.499 128 L N 6.415 127.655 121.223 0.028 0.000 2.103 128 L HA -0.193 4.109 4.340 -0.064 0.000 0.215 128 L C 2.176 179.069 176.870 0.038 0.000 1.080 128 L CA 2.087 56.937 54.840 0.018 0.000 0.764 128 L CB -0.481 41.576 42.059 -0.003 0.000 0.890 128 L HN 0.788 nan 8.230 nan 0.000 0.435 129 M N -0.935 118.687 119.600 0.037 0.000 2.149 129 M HA -0.225 4.217 4.480 -0.064 0.000 0.261 129 M C 1.870 178.201 176.300 0.051 0.000 1.064 129 M CA 1.744 57.070 55.300 0.043 0.000 1.102 129 M CB -1.161 31.463 32.600 0.039 0.000 1.369 129 M HN 0.318 nan 8.290 nan 0.000 0.408 130 D N 0.292 120.730 120.400 0.062 0.000 2.133 130 D HA -0.124 4.478 4.640 -0.064 0.000 0.195 130 D C 1.936 178.274 176.300 0.063 0.000 0.997 130 D CA 1.763 55.808 54.000 0.075 0.000 0.840 130 D CB -0.114 40.764 40.800 0.131 0.000 0.947 130 D HN 0.389 nan 8.370 nan 0.000 0.452 131 A N -0.084 122.771 122.820 0.059 0.000 1.858 131 A HA -0.197 4.085 4.320 -0.064 0.000 0.216 131 A C 2.453 180.060 177.584 0.038 0.000 1.190 131 A CA 1.449 53.512 52.037 0.043 0.000 0.617 131 A CB -0.986 18.030 19.000 0.027 0.000 0.827 131 A HN 0.391 nan 8.150 nan 0.000 0.443 132 C N -0.797 118.526 119.300 0.038 0.000 2.432 132 C HA -0.027 4.395 4.460 -0.064 0.000 0.277 132 C C 2.670 177.682 174.990 0.037 0.000 1.249 132 C CA 0.994 60.030 59.018 0.030 0.000 1.725 132 C CB -1.596 26.155 27.740 0.019 0.000 2.028 132 C HN 0.618 nan 8.230 nan 0.000 0.477 133 L N 1.312 122.566 121.223 0.051 0.000 2.046 133 L HA -0.153 4.148 4.340 -0.064 0.000 0.208 133 L C 2.890 179.779 176.870 0.032 0.000 1.077 133 L CA 1.634 56.516 54.840 0.069 0.000 0.747 133 L CB -0.826 41.274 42.059 0.069 0.000 0.896 133 L HN 0.340 nan 8.230 nan 0.000 0.432 134 A N -0.249 122.578 122.820 0.010 0.000 1.883 134 A HA -0.258 4.024 4.320 -0.064 0.000 0.217 134 A C 2.329 179.920 177.584 0.012 0.000 1.186 134 A CA 2.020 54.049 52.037 -0.014 0.000 0.624 134 A CB -0.515 18.491 19.000 0.009 0.000 0.822 134 A HN 0.317 nan 8.150 nan 0.000 0.444 135 M N -1.057 118.560 119.600 0.029 0.000 2.059 135 M HA -0.149 4.293 4.480 -0.064 0.000 0.259 135 M C 2.589 178.910 176.300 0.036 0.000 1.072 135 M CA 1.879 57.198 55.300 0.033 0.000 1.117 135 M CB -0.349 32.269 32.600 0.030 0.000 1.320 135 M HN 0.522 nan 8.290 nan 0.000 0.408 136 S N 0.171 115.899 115.700 0.046 0.000 2.380 136 S HA -0.227 4.205 4.470 -0.064 0.000 0.229 136 S C 1.660 176.307 174.600 0.079 0.000 1.043 136 S CA 1.625 59.871 58.200 0.076 0.000 1.038 136 S CB -0.297 62.985 63.200 0.136 0.000 0.872 136 S HN 0.333 nan 8.310 nan 0.000 0.456 137 K N 0.976 121.409 120.400 0.055 0.000 2.630 137 K HA 0.120 4.402 4.320 -0.064 0.000 0.204 137 K C -0.412 176.203 176.600 0.025 0.000 1.024 137 K CA 0.237 56.544 56.287 0.033 0.000 1.157 137 K CB -0.116 32.383 32.500 -0.000 0.000 0.899 137 K HN 0.336 nan 8.250 nan 0.000 0.501 138 S N -2.548 113.174 115.700 0.037 0.000 2.697 138 S HA 0.209 4.641 4.470 -0.064 0.000 0.313 138 S C 0.537 175.163 174.600 0.044 0.000 0.954 138 S CA -0.236 57.988 58.200 0.040 0.000 0.831 138 S CB 0.709 63.932 63.200 0.037 0.000 1.030 138 S HN 0.243 nan 8.310 nan 0.000 0.466 139 R N 2.911 123.439 120.500 0.047 0.000 2.143 139 R HA 0.142 4.444 4.340 -0.064 0.000 0.239 139 R C 2.614 178.941 176.300 0.044 0.000 1.126 139 R CA 3.650 59.774 56.100 0.041 0.000 0.927 139 R CB -2.351 27.974 30.300 0.042 0.000 0.860 139 R HN 2.554 nan 8.270 nan 0.000 0.433 140 A N -1.712 121.142 122.820 0.055 0.000 4.174 140 A HA -0.450 3.832 4.320 -0.064 0.000 0.264 140 A C 1.720 179.342 177.584 0.063 0.000 0.875 140 A CA 2.727 54.800 52.037 0.061 0.000 1.029 140 A CB -1.506 17.530 19.000 0.060 0.000 0.990 140 A HN 0.915 nan 8.150 nan 0.000 0.703 141 R N -2.283 118.249 120.500 0.054 0.000 4.081 141 R HA -0.342 3.960 4.340 -0.064 0.000 0.370 141 R C 0.606 176.982 176.300 0.126 0.000 1.047 141 R CA 2.585 58.725 56.100 0.067 0.000 1.769 141 R CB -0.909 29.439 30.300 0.079 0.000 2.379 141 R HN 1.186 nan 8.270 nan 0.000 0.525 142 R N -0.561 119.998 120.500 0.098 0.000 2.629 142 R HA 0.618 4.920 4.340 -0.064 0.000 0.266 142 R C -1.388 174.941 176.300 0.048 0.000 1.051 142 R CA -0.943 55.206 56.100 0.082 0.000 0.895 142 R CB 1.377 31.715 30.300 0.063 0.000 1.246 142 R HN 0.076 nan 8.270 nan 0.000 0.459 143 I N 2.515 123.098 120.570 0.021 0.000 2.569 143 I HA 0.469 4.601 4.170 -0.064 0.000 0.290 143 I C -2.511 173.580 176.117 -0.044 0.000 1.088 143 I CA -2.656 58.648 61.300 0.007 0.000 1.047 143 I CB 3.172 41.184 38.000 0.020 0.000 1.237 143 I HN 0.622 nan 8.210 nan 0.000 0.421 144 P HA 0.143 nan 4.420 nan 0.000 0.269 144 P C -1.320 175.872 177.300 -0.181 0.000 1.209 144 P CA -0.011 62.983 63.100 -0.177 0.000 0.776 144 P CB 0.647 32.096 31.700 -0.418 0.000 0.876 145 L N 3.759 124.880 121.223 -0.168 0.000 2.294 145 L HA 0.474 4.776 4.340 -0.064 0.000 0.283 145 L C 0.214 176.968 176.870 -0.194 0.000 1.015 145 L CA -0.752 53.989 54.840 -0.164 0.000 0.831 145 L CB 0.872 42.853 42.059 -0.129 0.000 1.217 145 L HN 0.170 nan 8.230 nan 0.000 0.420 146 I N 1.046 121.477 120.570 -0.231 0.000 2.530 146 I HA 0.550 4.681 4.170 -0.064 0.000 0.297 146 I C -0.400 175.587 176.117 -0.217 0.000 1.011 146 I CA -0.273 60.905 61.300 -0.204 0.000 1.107 146 I CB 2.127 39.986 38.000 -0.236 0.000 1.285 146 I HN 0.531 nan 8.210 nan 0.000 0.436 147 D N 3.161 123.465 120.400 -0.160 0.000 2.687 147 D HA 0.685 5.287 4.640 -0.064 0.000 0.264 147 D C -1.431 174.870 176.300 0.002 0.000 1.091 147 D CA -0.347 53.576 54.000 -0.128 0.000 1.123 147 D CB 2.958 43.643 40.800 -0.191 0.000 1.407 147 D HN 0.205 nan 8.370 nan 0.000 0.591 148 V N 1.503 121.448 119.914 0.052 0.000 2.638 148 V HA 0.191 4.273 4.120 -0.064 0.000 0.306 148 V C -0.213 175.910 176.094 0.048 0.000 1.052 148 V CA -0.886 61.444 62.300 0.051 0.000 0.885 148 V CB 1.712 33.560 31.823 0.042 0.000 0.999 148 V HN 0.495 nan 8.190 nan 0.000 0.424 149 D N 3.417 123.848 120.400 0.051 0.000 2.671 149 D HA 0.126 4.728 4.640 -0.064 0.000 0.228 149 D C 1.651 177.971 176.300 0.033 0.000 1.102 149 D CA 0.809 54.834 54.000 0.041 0.000 1.044 149 D CB 0.471 41.298 40.800 0.044 0.000 1.113 149 D HN 0.738 nan 8.370 nan 0.000 0.480 150 G N 2.426 111.243 108.800 0.029 0.000 2.917 150 G HA2 -0.450 3.471 3.960 -0.064 0.000 0.249 150 G HA3 -0.450 3.471 3.960 -0.064 0.000 0.249 150 G C 1.368 176.278 174.900 0.018 0.000 1.101 150 G CA 1.361 46.473 45.100 0.021 0.000 0.732 150 G HN 0.505 nan 8.290 nan 0.000 0.650 151 E N -0.150 120.060 120.200 0.017 0.000 2.333 151 E HA -0.048 4.264 4.350 -0.064 0.000 0.200 151 E C 2.087 178.699 176.600 0.020 0.000 1.010 151 E CA 1.775 58.185 56.400 0.016 0.000 0.841 151 E CB -0.243 29.465 29.700 0.014 0.000 0.757 151 E HN 0.477 nan 8.360 nan 0.000 0.508 152 T N -2.699 111.871 114.554 0.027 0.000 3.041 152 T HA 0.278 4.590 4.350 -0.064 0.000 0.276 152 T C 1.136 175.856 174.700 0.034 0.000 0.948 152 T CA 0.084 62.203 62.100 0.033 0.000 0.885 152 T CB 0.801 69.698 68.868 0.047 0.000 1.175 152 T HN 0.212 nan 8.240 nan 0.000 0.529 153 G N 2.484 111.302 108.800 0.030 0.000 2.205 153 G HA2 -0.303 3.619 3.960 -0.064 0.000 0.269 153 G HA3 -0.303 3.619 3.960 -0.064 0.000 0.269 153 G C 0.414 175.338 174.900 0.039 0.000 0.977 153 G CA 0.777 45.892 45.100 0.027 0.000 0.652 153 G HN 0.872 nan 8.290 nan 0.000 0.539 154 S N 0.570 116.309 115.700 0.065 0.000 2.523 154 S HA 0.479 4.911 4.470 -0.064 0.000 0.275 154 S C 0.563 175.246 174.600 0.138 0.000 1.281 154 S CA -0.155 58.110 58.200 0.109 0.000 1.050 154 S CB 0.690 63.990 63.200 0.166 0.000 0.937 154 S HN 0.417 nan 8.310 nan 0.000 0.492 155 E N 3.756 124.049 120.200 0.155 0.000 2.413 155 E HA 0.036 4.348 4.350 -0.064 0.000 0.263 155 E C -0.215 176.544 176.600 0.265 0.000 1.015 155 E CA 0.108 56.611 56.400 0.172 0.000 0.916 155 E CB 0.512 30.315 29.700 0.172 0.000 0.947 155 E HN 0.729 nan 8.360 nan 0.000 0.440 156 M N 4.304 123.989 119.600 0.141 0.000 2.016 156 M HA 0.263 4.704 4.480 -0.064 0.000 0.315 156 M C -1.236 175.093 176.300 0.048 0.000 0.930 156 M CA -0.607 54.748 55.300 0.092 0.000 0.899 156 M CB 0.187 32.803 32.600 0.027 0.000 1.401 156 M HN 0.473 nan 8.290 nan 0.000 0.386 157 I N 4.286 124.915 120.570 0.099 0.000 2.821 157 I HA -0.098 4.034 4.170 -0.064 0.000 0.294 157 I C 0.808 176.932 176.117 0.010 0.000 1.210 157 I CA 0.052 61.377 61.300 0.042 0.000 1.430 157 I CB 0.641 38.716 38.000 0.125 0.000 1.356 157 I HN 0.554 nan 8.210 nan 0.000 0.563 158 V N 3.931 123.842 119.914 -0.004 0.000 3.212 158 V HA 0.132 4.213 4.120 -0.064 0.000 0.244 158 V C 0.640 176.824 176.094 0.150 0.000 1.151 158 V CA 0.837 63.173 62.300 0.061 0.000 1.119 158 V CB 0.644 32.484 31.823 0.028 0.000 0.838 158 V HN 0.875 nan 8.190 nan 0.000 0.470 159 S N -1.871 113.844 115.700 0.026 0.000 2.654 159 S HA 0.533 4.965 4.470 -0.064 0.000 0.267 159 S C -2.149 172.398 174.600 -0.088 0.000 1.151 159 S CA -0.249 57.934 58.200 -0.029 0.000 0.873 159 S CB 1.658 64.725 63.200 -0.222 0.000 1.181 159 S HN -0.133 nan 8.310 nan 0.000 0.489 160 V N 2.024 121.866 119.914 -0.120 0.000 2.577 160 V HA 0.620 4.702 4.120 -0.064 0.000 0.303 160 V C -1.085 174.938 176.094 -0.118 0.000 1.042 160 V CA -0.540 61.700 62.300 -0.100 0.000 0.872 160 V CB 1.441 33.224 31.823 -0.068 0.000 0.998 160 V HN 0.733 nan 8.190 nan 0.000 0.423 161 L N 3.853 125.022 121.223 -0.089 0.000 2.295 161 L HA 0.660 4.961 4.340 -0.064 0.000 0.285 161 L C 0.343 177.205 176.870 -0.014 0.000 1.035 161 L CA 0.625 55.417 54.840 -0.079 0.000 0.806 161 L CB 1.906 43.917 42.059 -0.079 0.000 1.214 161 L HN 0.711 nan 8.230 nan 0.000 0.426 162 T N 2.522 117.082 114.554 0.009 0.000 2.823 162 T HA 0.233 4.545 4.350 -0.064 0.000 0.279 162 T C 0.875 175.765 174.700 0.316 0.000 0.998 162 T CA -0.335 61.843 62.100 0.131 0.000 0.994 162 T CB 1.301 70.086 68.868 -0.138 0.000 0.960 162 T HN 0.717 nan 8.240 nan 0.000 0.448 163 Q N 2.291 122.313 119.800 0.371 0.000 2.118 163 Q HA -0.238 4.064 4.340 -0.064 0.000 0.211 163 Q C 1.506 177.581 176.000 0.125 0.000 0.998 163 Q CA 2.208 58.063 55.803 0.087 0.000 0.872 163 Q CB -0.341 28.255 28.738 -0.237 0.000 0.925 163 Q HN 0.875 nan 8.270 nan 0.000 0.414 164 Y N -0.036 120.237 120.300 -0.046 0.000 2.097 164 Y HA -0.151 4.361 4.550 -0.064 0.000 0.282 164 Y C 2.250 178.137 175.900 -0.021 0.000 1.152 164 Y CA 0.803 58.875 58.100 -0.047 0.000 1.136 164 Y CB -0.925 37.510 38.460 -0.043 0.000 0.975 164 Y HN -0.013 nan 8.280 nan 0.000 0.498 165 R N 1.217 121.838 120.500 0.202 0.000 2.115 165 R HA -0.058 4.243 4.340 -0.064 0.000 0.230 165 R C 2.140 178.522 176.300 0.138 0.000 1.111 165 R CA 0.970 57.127 56.100 0.095 0.000 0.976 165 R CB -0.914 29.381 30.300 -0.009 0.000 0.870 165 R HN 0.507 nan 8.270 nan 0.000 0.445 166 I N 0.495 121.146 120.570 0.134 0.000 2.099 166 I HA -0.348 3.784 4.170 -0.064 0.000 0.239 166 I C 2.296 178.556 176.117 0.237 0.000 1.066 166 I CA 1.351 62.757 61.300 0.176 0.000 1.324 166 I CB -0.419 37.656 38.000 0.125 0.000 1.037 166 I HN 0.100 nan 8.210 nan 0.000 0.401 167 L N 0.702 122.016 121.223 0.151 0.000 2.012 167 L HA -0.258 4.043 4.340 -0.064 0.000 0.210 167 L C 2.712 179.667 176.870 0.141 0.000 1.073 167 L CA 1.669 56.587 54.840 0.131 0.000 0.748 167 L CB -0.579 41.448 42.059 -0.054 0.000 0.891 167 L HN 0.260 nan 8.230 nan 0.000 0.431 168 K N 0.433 120.895 120.400 0.103 0.000 2.057 168 K HA -0.232 4.050 4.320 -0.064 0.000 0.207 168 K C 0.945 177.618 176.600 0.121 0.000 1.049 168 K CA 1.009 57.340 56.287 0.075 0.000 0.931 168 K CB -0.183 32.350 32.500 0.055 0.000 0.714 168 K HN 0.093 nan 8.250 nan 0.000 0.440 169 F N 1.414 121.393 119.950 0.048 0.000 2.556 169 F HA 0.169 4.659 4.527 -0.062 0.000 0.344 169 F C 0.465 176.336 175.800 0.118 0.000 1.255 169 F CA 0.292 58.334 58.000 0.071 0.000 1.091 169 F CB 0.086 39.130 39.000 0.073 0.000 1.325 169 F HN 0.166 nan 8.300 nan 0.000 0.627 170 I N 1.154 121.600 120.570 -0.207 0.000 5.182 170 I HA -0.248 3.884 4.170 -0.064 0.000 0.270 170 I C 1.751 177.726 176.117 -0.237 0.000 0.851 170 I CA 0.804 61.959 61.300 -0.242 0.000 1.670 170 I CB -0.692 37.367 38.000 0.098 0.000 2.619 170 I HN 0.368 nan 8.210 nan 0.000 0.822 171 S N 2.118 117.830 115.700 0.020 0.000 2.419 171 S HA -0.136 4.296 4.470 -0.064 0.000 0.235 171 S C 1.745 176.266 174.600 -0.132 0.000 1.019 171 S CA 1.635 59.874 58.200 0.066 0.000 0.982 171 S CB -0.291 63.008 63.200 0.165 0.000 0.789 171 S HN 0.482 nan 8.310 nan 0.000 0.490 172 M N 1.065 120.552 119.600 -0.189 0.000 2.394 172 M HA 0.179 4.621 4.480 -0.064 0.000 0.266 172 M C 0.797 176.907 176.300 -0.317 0.000 1.098 172 M CA 0.682 55.853 55.300 -0.215 0.000 1.149 172 M CB -0.492 32.012 32.600 -0.161 0.000 1.369 172 M HN 0.289 nan 8.290 nan 0.000 0.450 173 N N 0.090 118.476 118.700 -0.524 0.000 2.273 173 N HA 0.156 4.858 4.740 -0.064 0.000 0.231 173 N C -0.840 174.263 175.510 -0.678 0.000 1.134 173 N CA 0.136 52.856 53.050 -0.550 0.000 0.856 173 N CB 0.760 38.904 38.487 -0.572 0.000 1.068 173 N HN 0.227 nan 8.380 nan 0.000 0.510 174 C N 1.306 120.260 119.300 -0.577 0.000 2.801 174 C HA 0.238 4.659 4.460 -0.064 0.000 0.296 174 C C 1.773 176.557 174.990 -0.343 0.000 1.054 174 C CA -1.331 57.357 59.018 -0.551 0.000 1.442 174 C CB 1.309 28.640 27.740 -0.682 0.000 1.860 174 C HN 0.316 nan 8.230 nan 0.000 0.459 175 K N 1.882 122.135 120.400 -0.245 0.000 2.107 175 K HA -0.237 4.045 4.320 -0.064 0.000 0.211 175 K C 1.328 177.817 176.600 -0.186 0.000 1.049 175 K CA 2.143 58.327 56.287 -0.171 0.000 0.927 175 K CB 0.209 32.638 32.500 -0.119 0.000 0.714 175 K HN 0.740 nan 8.250 nan 0.000 0.452 176 E N -0.204 119.868 120.200 -0.213 0.000 2.273 176 E HA -0.145 4.166 4.350 -0.064 0.000 0.198 176 E C 1.715 178.169 176.600 -0.244 0.000 1.002 176 E CA 1.807 58.090 56.400 -0.196 0.000 0.828 176 E CB -0.423 29.169 29.700 -0.179 0.000 0.747 176 E HN 0.614 nan 8.360 nan 0.000 0.491 177 T N -1.926 112.426 114.554 -0.337 0.000 2.977 177 T HA -0.047 4.264 4.350 -0.064 0.000 0.271 177 T C 1.743 176.303 174.700 -0.233 0.000 1.105 177 T CA 0.926 62.767 62.100 -0.433 0.000 1.116 177 T CB -0.082 68.450 68.868 -0.559 0.000 0.878 177 T HN 0.193 nan 8.240 nan 0.000 0.509 178 A N 0.807 123.535 122.820 -0.155 0.000 2.275 178 A HA 0.515 4.796 4.320 -0.064 0.000 0.212 178 A C 1.810 179.355 177.584 -0.066 0.000 1.201 178 A CA -0.152 51.835 52.037 -0.084 0.000 0.843 178 A CB -0.451 18.512 19.000 -0.063 0.000 0.873 178 A HN 0.592 nan 8.150 nan 0.000 0.492 179 M N -0.216 119.334 119.600 -0.084 0.000 2.484 179 M HA 0.330 4.771 4.480 -0.064 0.000 0.307 179 M C -0.695 175.575 176.300 -0.051 0.000 1.149 179 M CA 0.283 55.548 55.300 -0.058 0.000 0.972 179 M CB 0.232 32.797 32.600 -0.058 0.000 1.400 179 M HN 0.104 nan 8.290 nan 0.000 0.508 180 L N 2.835 124.022 121.223 -0.060 0.000 2.407 180 L HA 0.358 4.659 4.340 -0.064 0.000 0.261 180 L C 0.717 177.588 176.870 0.001 0.000 1.108 180 L CA -0.236 54.585 54.840 -0.031 0.000 0.995 180 L CB -0.089 41.937 42.059 -0.055 0.000 1.349 180 L HN 0.328 nan 8.230 nan 0.000 0.423 181 R N 1.133 121.637 120.500 0.006 0.000 2.629 181 R HA 0.274 4.576 4.340 -0.064 0.000 0.386 181 R C -0.348 175.961 176.300 0.015 0.000 1.071 181 R CA -0.295 55.812 56.100 0.011 0.000 1.104 181 R CB 0.202 30.505 30.300 0.005 0.000 1.370 181 R HN 0.203 nan 8.270 nan 0.000 0.574 182 V N 3.904 123.830 119.914 0.019 0.000 2.455 182 V HA 0.192 4.273 4.120 -0.064 0.000 0.273 182 V C -1.968 174.135 176.094 0.015 0.000 1.045 182 V CA -1.812 60.500 62.300 0.019 0.000 0.976 182 V CB 1.177 33.018 31.823 0.030 0.000 0.993 182 V HN 0.008 nan 8.190 nan 0.000 0.475 183 P HA 0.005 nan 4.420 nan 0.000 0.269 183 P C 0.549 177.854 177.300 0.009 0.000 1.205 183 P CA -0.087 63.021 63.100 0.014 0.000 0.780 183 P CB 0.529 32.233 31.700 0.007 0.000 0.858 184 L N 2.179 123.422 121.223 0.033 0.000 2.044 184 L HA -0.136 4.165 4.340 -0.064 0.000 0.205 184 L C 2.060 178.902 176.870 -0.047 0.000 1.075 184 L CA 1.705 56.574 54.840 0.049 0.000 0.747 184 L CB -1.769 40.418 42.059 0.213 0.000 0.903 184 L HN 0.501 nan 8.230 nan 0.000 0.435 185 N N -0.528 118.113 118.700 -0.099 0.000 2.405 185 N HA -0.282 4.420 4.740 -0.064 0.000 0.189 185 N C 1.431 176.839 175.510 -0.170 0.000 1.021 185 N CA 1.063 53.974 53.050 -0.232 0.000 0.891 185 N CB -0.270 38.125 38.487 -0.153 0.000 0.955 185 N HN 0.601 nan 8.380 nan 0.000 0.443 186 Q N -0.177 119.568 119.800 -0.091 0.000 2.391 186 Q HA 0.221 4.523 4.340 -0.064 0.000 0.211 186 Q C 0.459 176.443 176.000 -0.027 0.000 0.908 186 Q CA 0.308 56.079 55.803 -0.053 0.000 0.920 186 Q CB 0.357 29.081 28.738 -0.023 0.000 1.056 186 Q HN 0.457 nan 8.270 nan 0.000 0.523 187 M N 0.224 119.810 119.600 -0.024 0.000 2.444 187 M HA 0.240 4.682 4.480 -0.064 0.000 0.319 187 M C -0.209 176.113 176.300 0.037 0.000 1.183 187 M CA -0.171 55.149 55.300 0.033 0.000 1.032 187 M CB 1.358 33.934 32.600 -0.039 0.000 1.569 187 M HN -0.287 nan 8.290 nan 0.000 0.468 188 T N 4.261 118.907 114.554 0.154 0.000 3.162 188 T HA 0.545 4.857 4.350 -0.064 0.000 0.316 188 T C -0.204 174.660 174.700 0.273 0.000 1.182 188 T CA -0.208 61.995 62.100 0.171 0.000 1.015 188 T CB -0.795 68.176 68.868 0.172 0.000 1.089 188 T HN 0.389 nan 8.240 nan 0.000 0.646 189 I N -0.056 120.634 120.570 0.201 0.000 3.074 189 I HA 0.758 4.890 4.170 -0.064 0.000 0.310 189 I C 0.663 176.987 176.117 0.345 0.000 1.153 189 I CA -1.299 60.101 61.300 0.167 0.000 0.993 189 I CB 1.630 39.551 38.000 -0.130 0.000 1.237 189 I HN 0.673 nan 8.210 nan 0.000 0.443 190 G N 2.071 110.955 108.800 0.140 0.000 2.901 190 G HA2 -0.145 3.776 3.960 -0.064 0.000 0.654 190 G HA3 -0.145 3.776 3.960 -0.064 0.000 0.654 190 G C -0.459 174.418 174.900 -0.038 0.000 1.550 190 G CA -0.541 44.519 45.100 -0.066 0.000 0.978 190 G HN 0.803 nan 8.290 nan 0.000 0.566 191 T N 0.556 114.963 114.554 -0.244 0.000 2.875 191 T HA 0.558 4.870 4.350 -0.064 0.000 0.284 191 T C 0.247 174.787 174.700 -0.268 0.000 0.995 191 T CA 0.476 62.534 62.100 -0.069 0.000 1.060 191 T CB 1.084 69.937 68.868 -0.025 0.000 0.967 191 T HN 0.625 nan 8.240 nan 0.000 0.476 192 W N 1.241 122.559 121.300 0.031 0.000 2.055 192 W HA 0.342 4.964 4.660 -0.064 0.000 0.293 192 W C 0.290 176.830 176.519 0.034 0.000 0.886 192 W CA -0.502 56.864 57.345 0.034 0.000 1.384 192 W CB 0.067 29.543 29.460 0.026 0.000 1.068 192 W HN 0.596 nan 8.180 nan 0.000 0.513 193 S N -0.594 115.247 115.700 0.235 0.000 2.607 193 S HA 0.420 4.852 4.470 -0.064 0.000 0.273 193 S C -0.077 174.585 174.600 0.104 0.000 1.148 193 S CA -0.871 57.419 58.200 0.149 0.000 0.833 193 S CB 1.600 64.876 63.200 0.127 0.000 1.130 193 S HN 0.043 nan 8.310 nan 0.000 0.470 194 N N -0.182 118.565 118.700 0.079 0.000 2.725 194 N HA -0.131 4.571 4.740 -0.064 0.000 0.249 194 N C -0.879 174.666 175.510 0.058 0.000 1.103 194 N CA 0.427 53.513 53.050 0.061 0.000 0.707 194 N CB -1.444 37.078 38.487 0.059 0.000 1.043 194 N HN 0.634 nan 8.380 nan 0.000 0.553 195 L N 0.043 121.303 121.223 0.061 0.000 2.455 195 L HA 0.291 4.593 4.340 -0.064 0.000 0.272 195 L C 1.042 177.943 176.870 0.052 0.000 1.174 195 L CA -0.159 54.715 54.840 0.057 0.000 0.869 195 L CB 0.455 42.551 42.059 0.061 0.000 1.130 195 L HN 0.246 nan 8.230 nan 0.000 0.474 196 A N 3.266 126.120 122.820 0.057 0.000 2.309 196 A HA 0.606 4.888 4.320 -0.064 0.000 0.290 196 A C 0.225 177.841 177.584 0.053 0.000 1.206 196 A CA -0.216 51.852 52.037 0.051 0.000 0.850 196 A CB 0.393 19.426 19.000 0.055 0.000 1.118 196 A HN 0.759 nan 8.150 nan 0.000 0.523 197 T N -1.047 113.526 114.554 0.032 0.000 2.841 197 T HA 0.881 5.193 4.350 -0.064 0.000 0.296 197 T C -0.407 174.292 174.700 -0.002 0.000 1.166 197 T CA -0.099 62.012 62.100 0.018 0.000 1.007 197 T CB 1.705 70.574 68.868 0.001 0.000 1.253 197 T HN 1.932 nan 8.240 nan 0.000 0.511 198 A N 0.738 123.546 122.820 -0.019 0.000 2.564 198 A HA 0.950 5.232 4.320 -0.064 0.000 0.288 198 A C -0.230 177.325 177.584 -0.049 0.000 1.164 198 A CA -0.495 51.517 52.037 -0.041 0.000 0.712 198 A CB 1.328 20.290 19.000 -0.064 0.000 1.303 198 A HN 1.821 nan 8.150 nan 0.000 0.418 199 S N -0.700 114.964 115.700 -0.061 0.000 2.600 199 S HA 0.502 4.934 4.470 -0.064 0.000 0.300 199 S C 0.664 175.221 174.600 -0.072 0.000 1.087 199 S CA -0.479 57.687 58.200 -0.057 0.000 0.965 199 S CB 1.169 64.340 63.200 -0.049 0.000 1.089 199 S HN 0.577 nan 8.310 nan 0.000 0.496 200 M N 1.338 120.901 119.600 -0.062 0.000 2.324 200 M HA -0.153 4.288 4.480 -0.064 0.000 0.255 200 M C 1.300 177.551 176.300 -0.082 0.000 1.088 200 M CA 1.668 56.928 55.300 -0.067 0.000 1.048 200 M CB -1.302 31.268 32.600 -0.050 0.000 1.383 200 M HN 0.891 nan 8.290 nan 0.000 0.418 201 E N -1.739 118.415 120.200 -0.078 0.000 2.479 201 E HA 0.067 4.379 4.350 -0.064 0.000 0.193 201 E C 0.236 176.766 176.600 -0.117 0.000 1.049 201 E CA 0.128 56.477 56.400 -0.084 0.000 0.870 201 E CB -0.080 29.584 29.700 -0.060 0.000 0.944 201 E HN 0.329 nan 8.360 nan 0.000 0.492 202 T N 2.126 116.598 114.554 -0.137 0.000 2.930 202 T HA 0.091 4.403 4.350 -0.064 0.000 0.306 202 T C 0.380 174.911 174.700 -0.281 0.000 1.045 202 T CA -0.426 61.567 62.100 -0.179 0.000 1.134 202 T CB 0.682 69.451 68.868 -0.164 0.000 0.961 202 T HN -0.160 nan 8.240 nan 0.000 0.545 203 K N 2.227 122.389 120.400 -0.396 0.000 2.295 203 K HA 0.184 4.466 4.320 -0.064 0.000 0.270 203 K C 1.331 177.535 176.600 -0.660 0.000 1.011 203 K CA -0.464 55.429 56.287 -0.657 0.000 0.953 203 K CB 0.771 32.490 32.500 -1.301 0.000 0.956 203 K HN 0.307 nan 8.250 nan 0.000 0.477 204 V N 2.658 122.220 119.914 -0.586 0.000 2.343 204 V HA -0.284 3.798 4.120 -0.064 0.000 0.247 204 V C 2.010 177.879 176.094 -0.375 0.000 1.051 204 V CA 1.947 63.954 62.300 -0.488 0.000 1.036 204 V CB -0.804 30.818 31.823 -0.335 0.000 0.654 204 V HN 0.830 nan 8.190 nan 0.000 0.451 205 Y N -0.195 119.947 120.300 -0.263 0.000 2.315 205 Y HA -0.199 4.313 4.550 -0.064 0.000 0.288 205 Y C 2.108 177.811 175.900 -0.329 0.000 1.154 205 Y CA 1.442 59.278 58.100 -0.439 0.000 1.229 205 Y CB -0.764 37.094 38.460 -1.003 0.000 0.980 205 Y HN 0.233 nan 8.280 nan 0.000 0.540 206 D N 0.967 121.263 120.400 -0.173 0.000 2.117 206 D HA -0.138 4.464 4.640 -0.064 0.000 0.198 206 D C 2.368 178.632 176.300 -0.061 0.000 0.982 206 D CA 1.530 55.506 54.000 -0.039 0.000 0.828 206 D CB -0.322 40.418 40.800 -0.101 0.000 0.967 206 D HN 0.357 nan 8.370 nan 0.000 0.464 207 V N 1.067 120.895 119.914 -0.143 0.000 2.332 207 V HA -0.223 3.859 4.120 -0.064 0.000 0.248 207 V C 2.508 178.610 176.094 0.014 0.000 1.055 207 V CA 1.131 63.382 62.300 -0.082 0.000 1.038 207 V CB -0.340 31.365 31.823 -0.196 0.000 0.651 207 V HN 0.194 nan 8.190 nan 0.000 0.450 208 I N -0.173 120.405 120.570 0.013 0.000 2.286 208 I HA -0.264 3.868 4.170 -0.064 0.000 0.248 208 I C 2.609 178.790 176.117 0.107 0.000 1.115 208 I CA 1.732 63.093 61.300 0.102 0.000 1.392 208 I CB -0.348 37.720 38.000 0.114 0.000 1.065 208 I HN 0.283 nan 8.210 nan 0.000 0.418 209 K N 0.834 121.278 120.400 0.073 0.000 2.147 209 K HA -0.199 4.083 4.320 -0.064 0.000 0.205 209 K C 2.124 178.769 176.600 0.076 0.000 1.049 209 K CA 1.406 57.745 56.287 0.087 0.000 0.936 209 K CB 0.002 32.549 32.500 0.078 0.000 0.722 209 K HN 0.244 nan 8.250 nan 0.000 0.446 210 M N 0.808 120.446 119.600 0.062 0.000 2.062 210 M HA -0.167 4.275 4.480 -0.064 0.000 0.259 210 M C 2.151 178.500 176.300 0.082 0.000 1.076 210 M CA 1.538 56.874 55.300 0.061 0.000 1.122 210 M CB -0.412 32.219 32.600 0.053 0.000 1.312 210 M HN 0.091 nan 8.290 nan 0.000 0.412 211 L N -0.008 121.279 121.223 0.106 0.000 2.085 211 L HA -0.319 3.982 4.340 -0.064 0.000 0.218 211 L C 2.669 179.616 176.870 0.128 0.000 1.080 211 L CA 1.676 56.592 54.840 0.127 0.000 0.776 211 L CB -1.218 40.938 42.059 0.160 0.000 0.891 211 L HN 0.397 nan 8.230 nan 0.000 0.437 212 A N 0.120 123.024 122.820 0.141 0.000 1.855 212 A HA -0.156 4.126 4.320 -0.064 0.000 0.213 212 A C 2.304 179.938 177.584 0.083 0.000 1.195 212 A CA 1.205 53.339 52.037 0.162 0.000 0.610 212 A CB -0.445 18.700 19.000 0.241 0.000 0.837 212 A HN 0.592 nan 8.150 nan 0.000 0.444 213 E N -0.563 119.660 120.200 0.039 0.000 2.107 213 E HA -0.133 4.179 4.350 -0.064 0.000 0.191 213 E C 1.100 177.706 176.600 0.010 0.000 0.982 213 E CA 0.887 57.277 56.400 -0.016 0.000 0.809 213 E CB -0.241 29.444 29.700 -0.025 0.000 0.756 213 E HN 0.254 nan 8.360 nan 0.000 0.459 214 K N 1.551 121.973 120.400 0.036 0.000 2.555 214 K HA -0.027 4.254 4.320 -0.064 0.000 0.193 214 K C 0.363 176.993 176.600 0.050 0.000 1.032 214 K CA 0.051 56.362 56.287 0.041 0.000 1.004 214 K CB -0.749 31.781 32.500 0.049 0.000 0.804 214 K HN 0.218 nan 8.250 nan 0.000 0.496 215 N N 1.860 120.596 118.700 0.061 0.000 2.705 215 N HA -0.228 4.474 4.740 -0.064 0.000 0.302 215 N C -1.107 174.444 175.510 0.068 0.000 1.168 215 N CA 0.773 53.870 53.050 0.077 0.000 0.760 215 N CB -0.418 38.114 38.487 0.074 0.000 0.986 215 N HN 0.079 nan 8.380 nan 0.000 0.568 216 I N 0.837 121.455 120.570 0.080 0.000 3.006 216 I HA 0.111 4.243 4.170 -0.064 0.000 0.306 216 I C 1.247 177.419 176.117 0.091 0.000 1.250 216 I CA -0.605 60.738 61.300 0.072 0.000 0.996 216 I CB 1.551 39.598 38.000 0.078 0.000 1.261 216 I HN 0.400 nan 8.210 nan 0.000 0.442 217 S N 1.080 116.828 115.700 0.080 0.000 2.540 217 S HA 0.668 5.100 4.470 -0.064 0.000 0.218 217 S C 0.407 175.082 174.600 0.125 0.000 0.977 217 S CA 0.184 58.442 58.200 0.097 0.000 0.918 217 S CB 0.546 63.789 63.200 0.073 0.000 0.806 217 S HN 0.940 nan 8.310 nan 0.000 0.496 218 A N 0.218 123.122 122.820 0.141 0.000 2.608 218 A HA 0.711 4.993 4.320 -0.064 0.000 0.292 218 A C -1.635 176.083 177.584 0.223 0.000 1.066 218 A CA -0.679 51.477 52.037 0.198 0.000 0.676 218 A CB 1.331 20.468 19.000 0.227 0.000 1.277 218 A HN 0.494 nan 8.150 nan 0.000 0.413 219 V N 2.361 122.432 119.914 0.262 0.000 2.612 219 V HA 0.554 4.636 4.120 -0.064 0.000 0.301 219 V C -2.588 173.613 176.094 0.178 0.000 1.059 219 V CA -1.357 61.073 62.300 0.216 0.000 0.886 219 V CB 2.249 34.166 31.823 0.158 0.000 1.007 219 V HN 0.809 nan 8.190 nan 0.000 0.426 220 P HA 0.397 nan 4.420 nan 0.000 0.275 220 P C -0.886 176.336 177.300 -0.130 0.000 1.227 220 P CA -0.048 62.916 63.100 -0.227 0.000 0.781 220 P CB 1.199 32.642 31.700 -0.428 0.000 0.906 221 I N 3.002 123.481 120.570 -0.152 0.000 2.404 221 I HA 0.443 4.574 4.170 -0.064 0.000 0.293 221 I C 0.310 176.366 176.117 -0.101 0.000 0.992 221 I CA -1.086 60.163 61.300 -0.084 0.000 1.149 221 I CB 2.019 39.993 38.000 -0.043 0.000 1.315 221 I HN 0.159 nan 8.210 nan 0.000 0.446 222 V N 2.240 122.110 119.914 -0.073 0.000 2.971 222 V HA 0.587 4.669 4.120 -0.064 0.000 0.309 222 V C -0.635 175.432 176.094 -0.046 0.000 1.130 222 V CA -0.905 61.355 62.300 -0.066 0.000 0.964 222 V CB 1.720 33.505 31.823 -0.063 0.000 1.029 222 V HN 0.831 nan 8.190 nan 0.000 0.427 223 N N 1.535 120.212 118.700 -0.038 0.000 2.431 223 N HA 0.328 5.029 4.740 -0.064 0.000 0.289 223 N C 1.094 176.590 175.510 -0.023 0.000 1.277 223 N CA 0.033 53.065 53.050 -0.030 0.000 0.972 223 N CB 0.043 38.515 38.487 -0.026 0.000 1.143 223 N HN 0.596 nan 8.380 nan 0.000 0.578 224 S N -0.264 115.425 115.700 -0.019 0.000 2.380 224 S HA -0.171 4.261 4.470 -0.064 0.000 0.229 224 S C 1.074 175.668 174.600 -0.010 0.000 1.043 224 S CA 1.447 59.639 58.200 -0.013 0.000 1.038 224 S CB -0.463 62.730 63.200 -0.012 0.000 0.872 224 S HN 0.666 nan 8.310 nan 0.000 0.456 225 E N 0.593 120.787 120.200 -0.010 0.000 2.511 225 E HA 0.125 4.437 4.350 -0.064 0.000 0.196 225 E C 1.304 177.900 176.600 -0.006 0.000 1.066 225 E CA 0.569 56.965 56.400 -0.006 0.000 0.871 225 E CB -0.679 29.017 29.700 -0.006 0.000 0.863 225 E HN 0.571 nan 8.360 nan 0.000 0.520 226 G N 2.358 111.151 108.800 -0.012 0.000 2.225 226 G HA2 -0.294 3.627 3.960 -0.064 0.000 0.267 226 G HA3 -0.294 3.627 3.960 -0.064 0.000 0.267 226 G C 0.272 175.160 174.900 -0.021 0.000 1.024 226 G CA 0.729 45.821 45.100 -0.015 0.000 0.784 226 G HN 0.304 nan 8.290 nan 0.000 0.507 227 T N 0.140 114.679 114.554 -0.025 0.000 2.901 227 T HA 0.447 4.758 4.350 -0.064 0.000 0.301 227 T C 0.913 175.580 174.700 -0.055 0.000 1.012 227 T CA -0.552 61.529 62.100 -0.031 0.000 1.135 227 T CB 2.122 70.975 68.868 -0.025 0.000 0.936 227 T HN 0.398 nan 8.240 nan 0.000 0.539 228 L N 3.878 125.058 121.223 -0.073 0.000 2.462 228 L HA 0.155 4.456 4.340 -0.064 0.000 0.272 228 L C 0.591 177.406 176.870 -0.091 0.000 1.166 228 L CA -0.048 54.719 54.840 -0.123 0.000 0.880 228 L CB 0.225 42.184 42.059 -0.166 0.000 1.142 228 L HN 0.764 nan 8.230 nan 0.000 0.473 229 L N 4.491 125.658 121.223 -0.093 0.000 2.453 229 L HA 0.278 4.580 4.340 -0.064 0.000 0.190 229 L C 0.760 177.598 176.870 -0.052 0.000 1.093 229 L CA 0.090 54.894 54.840 -0.060 0.000 0.834 229 L CB 0.041 42.070 42.059 -0.050 0.000 1.090 229 L HN 0.655 nan 8.230 nan 0.000 0.489 230 N N -1.741 116.919 118.700 -0.065 0.000 3.364 230 N HA 0.392 5.094 4.740 -0.064 0.000 0.294 230 N C -1.737 173.750 175.510 -0.038 0.000 1.562 230 N CA -0.256 52.781 53.050 -0.021 0.000 0.862 230 N CB 3.030 41.509 38.487 -0.013 0.000 1.691 230 N HN -0.171 nan 8.380 nan 0.000 0.572 231 V N 0.245 120.196 119.914 0.063 0.000 3.074 231 V HA 0.589 4.671 4.120 -0.064 0.000 0.314 231 V C -1.700 174.505 176.094 0.186 0.000 1.117 231 V CA -0.453 61.926 62.300 0.131 0.000 1.014 231 V CB 2.108 34.105 31.823 0.291 0.000 1.057 231 V HN 0.671 nan 8.190 nan 0.000 0.438 232 Y N 3.316 123.663 120.300 0.078 0.000 2.447 232 Y HA 0.535 5.047 4.550 -0.064 0.000 0.325 232 Y C 0.381 176.357 175.900 0.126 0.000 0.976 232 Y CA -0.451 57.689 58.100 0.067 0.000 1.280 232 Y CB 1.014 39.487 38.460 0.021 0.000 1.104 232 Y HN 0.770 nan 8.280 nan 0.000 0.486 233 E N 1.315 121.426 120.200 -0.149 0.000 2.351 233 E HA 0.134 4.445 4.350 -0.064 0.000 0.255 233 E C 0.596 177.154 176.600 -0.069 0.000 1.188 233 E CA 0.286 56.690 56.400 0.008 0.000 0.940 233 E CB 0.797 30.562 29.700 0.109 0.000 1.094 233 E HN 0.684 nan 8.360 nan 0.000 0.474 234 S N -0.506 115.226 115.700 0.053 0.000 2.501 234 S HA -0.089 4.343 4.470 -0.064 0.000 0.220 234 S C 1.910 176.527 174.600 0.029 0.000 0.997 234 S CA 0.449 58.700 58.200 0.084 0.000 0.919 234 S CB -0.213 63.068 63.200 0.135 0.000 0.778 234 S HN 0.455 nan 8.310 nan 0.000 0.523 235 V N 1.266 121.183 119.914 0.004 0.000 2.626 235 V HA -0.075 4.007 4.120 -0.064 0.000 0.252 235 V C 1.316 177.369 176.094 -0.068 0.000 1.067 235 V CA 2.027 64.308 62.300 -0.031 0.000 1.081 235 V CB -1.077 30.753 31.823 0.012 0.000 0.686 235 V HN 0.297 nan 8.190 nan 0.000 0.468 236 D N -0.119 120.202 120.400 -0.131 0.000 2.392 236 D HA -0.026 4.576 4.640 -0.064 0.000 0.228 236 D C 1.715 177.949 176.300 -0.111 0.000 1.003 236 D CA 1.068 54.942 54.000 -0.211 0.000 0.917 236 D CB 0.190 40.550 40.800 -0.733 0.000 0.890 236 D HN 0.516 nan 8.370 nan 0.000 0.532 237 V N -0.017 119.876 119.914 -0.035 0.000 2.672 237 V HA -0.107 3.975 4.120 -0.064 0.000 0.242 237 V C 2.176 178.239 176.094 -0.052 0.000 1.059 237 V CA 0.615 62.958 62.300 0.073 0.000 1.081 237 V CB -0.409 31.506 31.823 0.153 0.000 0.752 237 V HN 0.301 nan 8.190 nan 0.000 0.472 238 M N 0.341 119.833 119.600 -0.179 0.000 2.103 238 M HA -0.312 4.129 4.480 -0.064 0.000 0.255 238 M C 2.286 178.416 176.300 -0.282 0.000 1.074 238 M CA 2.325 57.422 55.300 -0.338 0.000 1.090 238 M CB -0.586 31.762 32.600 -0.420 0.000 1.325 238 M HN 0.424 nan 8.290 nan 0.000 0.403 239 H N -0.108 118.918 119.070 -0.073 0.000 2.457 239 H HA -0.079 4.440 4.556 -0.063 0.000 0.294 239 H C 2.065 177.360 175.328 -0.054 0.000 1.064 239 H CA 1.442 57.455 56.048 -0.060 0.000 1.330 239 H CB -0.351 29.381 29.762 -0.049 0.000 1.395 239 H HN 0.370 nan 8.280 nan 0.000 0.541 240 L N 1.168 122.431 121.223 0.067 0.000 2.109 240 L HA -0.062 4.240 4.340 -0.064 0.000 0.207 240 L C 2.082 178.921 176.870 -0.052 0.000 1.086 240 L CA 1.290 56.154 54.840 0.041 0.000 0.760 240 L CB -0.312 41.808 42.059 0.101 0.000 0.910 240 L HN 0.289 nan 8.230 nan 0.000 0.437 241 I N -3.301 117.190 120.570 -0.131 0.000 3.927 241 I HA 0.100 4.232 4.170 -0.064 0.000 0.332 241 I C 1.609 177.561 176.117 -0.275 0.000 1.485 241 I CA -0.033 61.085 61.300 -0.303 0.000 1.131 241 I CB -0.383 37.331 38.000 -0.477 0.000 1.092 241 I HN 0.318 nan 8.210 nan 0.000 0.410 242 Q N 0.554 120.254 119.800 -0.166 0.000 2.500 242 Q HA -0.118 4.184 4.340 -0.064 0.000 0.213 242 Q C 0.223 176.164 176.000 -0.099 0.000 0.974 242 Q CA 1.331 57.057 55.803 -0.128 0.000 0.918 242 Q CB -0.107 28.591 28.738 -0.067 0.000 0.980 242 Q HN 0.564 nan 8.270 nan 0.000 0.505 243 D N -0.696 119.634 120.400 -0.116 0.000 2.503 243 D HA 0.162 4.763 4.640 -0.064 0.000 0.218 243 D C 0.356 176.589 176.300 -0.112 0.000 1.183 243 D CA 0.582 54.531 54.000 -0.085 0.000 0.827 243 D CB 1.231 41.999 40.800 -0.054 0.000 1.034 243 D HN 0.451 nan 8.370 nan 0.000 0.510 244 G N 2.010 110.683 108.800 -0.211 0.000 2.132 244 G HA2 -0.206 3.715 3.960 -0.064 0.000 0.234 244 G HA3 -0.206 3.715 3.960 -0.064 0.000 0.234 244 G C -0.098 174.638 174.900 -0.274 0.000 0.989 244 G CA -0.222 44.724 45.100 -0.258 0.000 0.676 244 G HN 0.202 nan 8.290 nan 0.000 0.522 245 D N -0.278 119.962 120.400 -0.266 0.000 2.380 245 D HA 0.457 5.059 4.640 -0.064 0.000 0.230 245 D C 0.682 176.861 176.300 -0.202 0.000 1.154 245 D CA -0.381 53.538 54.000 -0.136 0.000 0.859 245 D CB 0.304 41.060 40.800 -0.073 0.000 1.045 245 D HN 0.323 nan 8.370 nan 0.000 0.495 246 Y N 0.839 121.176 120.300 0.061 0.000 2.457 246 Y HA -0.035 4.476 4.550 -0.064 0.000 0.263 246 Y C 2.356 178.328 175.900 0.121 0.000 1.164 246 Y CA -0.010 58.144 58.100 0.090 0.000 1.274 246 Y CB 0.584 39.084 38.460 0.067 0.000 1.097 246 Y HN 0.364 nan 8.280 nan 0.000 0.523 247 S N -1.338 114.489 115.700 0.211 0.000 2.478 247 S HA -0.094 4.338 4.470 -0.064 0.000 0.222 247 S C 1.579 176.274 174.600 0.159 0.000 1.008 247 S CA 0.557 58.867 58.200 0.183 0.000 0.928 247 S CB -0.337 62.939 63.200 0.127 0.000 0.781 247 S HN 0.293 nan 8.310 nan 0.000 0.518 248 N N 1.816 120.584 118.700 0.112 0.000 2.405 248 N HA -0.011 4.691 4.740 -0.064 0.000 0.189 248 N C 1.251 176.829 175.510 0.114 0.000 1.021 248 N CA 1.001 54.100 53.050 0.081 0.000 0.891 248 N CB -0.640 37.865 38.487 0.030 0.000 0.955 248 N HN 0.533 nan 8.380 nan 0.000 0.443 249 L N -0.415 120.927 121.223 0.199 0.000 2.270 249 L HA -0.027 4.275 4.340 -0.064 0.000 0.210 249 L C 0.982 177.994 176.870 0.238 0.000 1.104 249 L CA 0.554 55.540 54.840 0.244 0.000 0.804 249 L CB -0.186 42.122 42.059 0.415 0.000 0.937 249 L HN 0.048 nan 8.230 nan 0.000 0.450 250 D N 0.740 121.309 120.400 0.282 0.000 2.378 250 D HA -0.003 4.599 4.640 -0.064 0.000 0.222 250 D C 0.861 177.168 176.300 0.012 0.000 0.980 250 D CA 0.614 54.746 54.000 0.220 0.000 0.907 250 D CB -0.184 40.767 40.800 0.251 0.000 0.899 250 D HN 0.265 nan 8.370 nan 0.000 0.527 251 L N 1.173 122.386 121.223 -0.017 0.000 2.452 251 L HA 0.059 4.361 4.340 -0.064 0.000 0.267 251 L C 1.248 178.032 176.870 -0.144 0.000 1.188 251 L CA -0.510 54.297 54.840 -0.056 0.000 0.821 251 L CB 0.397 42.439 42.059 -0.029 0.000 1.102 251 L HN -0.096 nan 8.230 nan 0.000 0.470 252 S N 0.907 116.532 115.700 -0.126 0.000 2.576 252 S HA 0.089 4.521 4.470 -0.064 0.000 0.272 252 S C 1.289 175.781 174.600 -0.179 0.000 1.352 252 S CA -0.841 57.261 58.200 -0.163 0.000 1.021 252 S CB 1.113 64.247 63.200 -0.110 0.000 0.887 252 S HN 0.361 nan 8.310 nan 0.000 0.542 253 V N 3.083 122.863 119.914 -0.224 0.000 2.278 253 V HA -0.212 3.870 4.120 -0.064 0.000 0.251 253 V C 2.814 178.846 176.094 -0.103 0.000 1.062 253 V CA 2.442 64.603 62.300 -0.232 0.000 1.038 253 V CB -2.197 29.499 31.823 -0.212 0.000 0.646 253 V HN 1.093 nan 8.190 nan 0.000 0.447 254 G N 0.988 109.738 108.800 -0.083 0.000 2.812 254 G HA2 -0.360 3.561 3.960 -0.064 0.000 0.218 254 G HA3 -0.360 3.561 3.960 -0.064 0.000 0.218 254 G C 1.339 176.217 174.900 -0.036 0.000 1.287 254 G CA 1.428 46.498 45.100 -0.051 0.000 0.796 254 G HN 0.706 nan 8.290 nan 0.000 0.649 255 E N 0.961 121.138 120.200 -0.038 0.000 2.097 255 E HA -0.132 4.180 4.350 -0.064 0.000 0.196 255 E C 2.706 179.298 176.600 -0.013 0.000 1.000 255 E CA 1.196 57.581 56.400 -0.025 0.000 0.804 255 E CB -0.593 29.094 29.700 -0.023 0.000 0.740 255 E HN 0.425 nan 8.360 nan 0.000 0.454 256 A N 1.742 124.557 122.820 -0.008 0.000 2.032 256 A HA -0.145 4.136 4.320 -0.064 0.000 0.221 256 A C 2.228 179.851 177.584 0.066 0.000 1.165 256 A CA 1.147 53.209 52.037 0.040 0.000 0.645 256 A CB -0.354 18.679 19.000 0.054 0.000 0.807 256 A HN 0.183 nan 8.150 nan 0.000 0.453 257 L N -1.137 120.106 121.223 0.034 0.000 2.313 257 L HA 0.003 4.305 4.340 -0.064 0.000 0.214 257 L C 2.022 178.858 176.870 -0.056 0.000 1.119 257 L CA 0.763 55.594 54.840 -0.015 0.000 0.809 257 L CB -1.345 40.694 42.059 -0.034 0.000 0.933 257 L HN 0.255 nan 8.230 nan 0.000 0.449 258 L N 0.083 121.284 121.223 -0.037 0.000 2.275 258 L HA -0.123 4.179 4.340 -0.064 0.000 0.215 258 L C 2.433 179.276 176.870 -0.045 0.000 1.119 258 L CA 1.320 56.136 54.840 -0.040 0.000 0.790 258 L CB -0.795 41.247 42.059 -0.028 0.000 0.919 258 L HN 0.225 nan 8.230 nan 0.000 0.443 259 K N -0.087 120.290 120.400 -0.038 0.000 2.148 259 K HA -0.110 4.172 4.320 -0.064 0.000 0.204 259 K C 1.077 177.624 176.600 -0.088 0.000 1.050 259 K CA 0.111 56.372 56.287 -0.044 0.000 0.942 259 K CB -0.308 32.181 32.500 -0.017 0.000 0.724 259 K HN 0.237 nan 8.250 nan 0.000 0.446 260 R N 3.377 123.806 120.500 -0.119 0.000 2.446 260 R HA 0.016 4.317 4.340 -0.064 0.000 0.314 260 R C -2.166 174.023 176.300 -0.184 0.000 1.003 260 R CA -0.966 55.014 56.100 -0.199 0.000 1.018 260 R CB 0.208 30.333 30.300 -0.292 0.000 0.945 260 R HN -0.090 nan 8.270 nan 0.000 0.419 261 P HA -0.020 nan 4.420 nan 0.000 0.271 261 P C -0.382 176.867 177.300 -0.086 0.000 1.233 261 P CA 0.012 63.018 63.100 -0.155 0.000 0.789 261 P CB 0.775 32.343 31.700 -0.220 0.000 0.951 262 A N 1.355 124.155 122.820 -0.033 0.000 2.235 262 A HA -0.115 4.166 4.320 -0.064 0.000 0.208 262 A C 1.764 179.383 177.584 0.060 0.000 1.172 262 A CA 0.908 52.958 52.037 0.021 0.000 0.786 262 A CB -1.405 17.603 19.000 0.013 0.000 0.804 262 A HN 0.750 nan 8.150 nan 0.000 0.479 263 N N -0.578 118.151 118.700 0.047 0.000 2.025 263 N HA -0.199 4.503 4.740 -0.064 0.000 0.194 263 N C 0.568 176.164 175.510 0.144 0.000 1.044 263 N CA 0.731 53.827 53.050 0.076 0.000 0.851 263 N CB -0.738 37.786 38.487 0.061 0.000 1.036 263 N HN 0.265 nan 8.380 nan 0.000 0.422 264 F N 2.474 122.425 119.950 0.001 0.000 1.884 264 F HA -0.236 4.253 4.527 -0.064 0.000 0.477 264 F C -0.335 175.488 175.800 0.039 0.000 0.804 264 F CA -0.032 57.985 58.000 0.028 0.000 0.988 264 F CB -0.468 38.533 39.000 0.001 0.000 0.770 264 F HN 0.256 nan 8.300 nan 0.000 0.509 265 D N 4.904 125.082 120.400 -0.370 0.000 2.361 265 D HA 0.270 4.872 4.640 -0.064 0.000 0.239 265 D C 0.971 176.751 176.300 -0.867 0.000 1.200 265 D CA 0.620 54.347 54.000 -0.455 0.000 0.915 265 D CB 0.482 41.069 40.800 -0.354 0.000 1.170 265 D HN 0.729 nan 8.370 nan 0.000 0.444 266 G N -0.485 108.078 108.800 -0.396 0.000 2.597 266 G HA2 0.226 4.148 3.960 -0.064 0.000 0.283 266 G HA3 0.226 4.148 3.960 -0.064 0.000 0.283 266 G C -0.389 174.312 174.900 -0.331 0.000 1.319 266 G CA -0.344 44.539 45.100 -0.362 0.000 1.054 266 G HN 0.312 nan 8.290 nan 0.000 0.583 267 V N 1.347 121.213 119.914 -0.080 0.000 2.325 267 V HA 0.257 4.339 4.120 -0.064 0.000 0.280 267 V C -0.818 175.340 176.094 0.108 0.000 1.016 267 V CA -0.646 61.741 62.300 0.144 0.000 0.818 267 V CB 0.694 32.633 31.823 0.194 0.000 1.019 267 V HN 0.655 nan 8.190 nan 0.000 0.434 268 H N 2.083 121.173 119.070 0.034 0.000 2.525 268 H HA 0.659 5.177 4.556 -0.063 0.000 0.339 268 H C 0.607 175.991 175.328 0.093 0.000 1.109 268 H CA -0.227 55.833 56.048 0.021 0.000 1.352 268 H CB 1.241 30.971 29.762 -0.053 0.000 1.461 268 H HN 0.708 nan 8.280 nan 0.000 0.533 269 T N -0.408 114.232 114.554 0.143 0.000 2.924 269 T HA 0.710 5.022 4.350 -0.064 0.000 0.291 269 T C -0.188 174.559 174.700 0.078 0.000 1.045 269 T CA -0.822 61.351 62.100 0.121 0.000 1.015 269 T CB 0.866 69.781 68.868 0.078 0.000 1.103 269 T HN 0.910 nan 8.240 nan 0.000 0.496 270 C N 0.281 119.621 119.300 0.067 0.000 3.318 270 C HA 0.876 5.298 4.460 -0.064 0.000 0.322 270 C C -0.909 174.120 174.990 0.065 0.000 1.398 270 C CA -1.201 57.849 59.018 0.052 0.000 1.339 270 C CB 1.295 29.058 27.740 0.037 0.000 1.668 270 C HN 1.040 nan 8.230 nan 0.000 0.462 271 R N 0.896 121.438 120.500 0.069 0.000 2.536 271 R HA 0.599 4.901 4.340 -0.064 0.000 0.279 271 R C 1.101 177.472 176.300 0.120 0.000 1.001 271 R CA 0.062 56.214 56.100 0.087 0.000 1.027 271 R CB 1.174 31.513 30.300 0.066 0.000 1.096 271 R HN 1.110 nan 8.270 nan 0.000 0.502 272 A N 0.747 123.667 122.820 0.167 0.000 2.178 272 A HA -0.134 4.148 4.320 -0.064 0.000 0.218 272 A C 1.448 179.107 177.584 0.124 0.000 1.157 272 A CA 1.932 54.109 52.037 0.234 0.000 0.689 272 A CB -0.485 18.656 19.000 0.236 0.000 0.787 272 A HN 0.782 nan 8.150 nan 0.000 0.465 273 T N -3.717 110.887 114.554 0.083 0.000 3.054 273 T HA 0.167 4.479 4.350 -0.064 0.000 0.255 273 T C 0.134 174.862 174.700 0.046 0.000 1.035 273 T CA -0.191 61.938 62.100 0.049 0.000 0.941 273 T CB -0.038 68.852 68.868 0.036 0.000 1.026 273 T HN 0.165 nan 8.240 nan 0.000 0.533 274 D N 2.697 123.133 120.400 0.059 0.000 2.380 274 D HA 0.357 4.959 4.640 -0.064 0.000 0.254 274 D C 0.700 177.027 176.300 0.045 0.000 1.288 274 D CA -0.096 53.934 54.000 0.050 0.000 1.008 274 D CB 0.625 41.456 40.800 0.052 0.000 1.099 274 D HN 0.494 nan 8.370 nan 0.000 0.537 275 R N -0.474 120.051 120.500 0.042 0.000 2.692 275 R HA 0.180 4.482 4.340 -0.064 0.000 0.269 275 R C 0.230 176.567 176.300 0.061 0.000 1.030 275 R CA -0.702 55.422 56.100 0.041 0.000 0.882 275 R CB 0.172 30.491 30.300 0.033 0.000 1.250 275 R HN 0.135 nan 8.270 nan 0.000 0.465 276 L N 2.092 123.364 121.223 0.081 0.000 2.034 276 L HA -0.299 4.003 4.340 -0.064 0.000 0.217 276 L C 2.355 179.377 176.870 0.252 0.000 1.077 276 L CA 2.718 57.675 54.840 0.195 0.000 0.769 276 L CB -1.169 41.040 42.059 0.250 0.000 0.890 276 L HN 0.930 nan 8.230 nan 0.000 0.435 277 D N -1.119 119.356 120.400 0.124 0.000 2.154 277 D HA -0.233 4.369 4.640 -0.064 0.000 0.190 277 D C 2.093 178.468 176.300 0.125 0.000 1.003 277 D CA 1.901 55.952 54.000 0.085 0.000 0.849 277 D CB -1.003 39.810 40.800 0.021 0.000 0.942 277 D HN 0.353 nan 8.370 nan 0.000 0.446 278 G N 0.972 109.828 108.800 0.092 0.000 2.418 278 G HA2 -0.153 3.769 3.960 -0.064 0.000 0.217 278 G HA3 -0.153 3.769 3.960 -0.064 0.000 0.217 278 G C 1.971 176.919 174.900 0.080 0.000 1.158 278 G CA 0.964 46.113 45.100 0.082 0.000 0.771 278 G HN 0.317 nan 8.290 nan 0.000 0.545 279 I N 0.077 120.686 120.570 0.065 0.000 2.264 279 I HA -0.153 3.979 4.170 -0.064 0.000 0.248 279 I C 2.489 178.543 176.117 -0.104 0.000 1.111 279 I CA 1.199 62.483 61.300 -0.027 0.000 1.382 279 I CB -0.747 37.213 38.000 -0.067 0.000 1.060 279 I HN 0.084 nan 8.210 nan 0.000 0.418 280 F N 1.323 121.242 119.950 -0.051 0.000 2.186 280 F HA -0.214 4.275 4.527 -0.064 0.000 0.299 280 F C 2.532 178.284 175.800 -0.081 0.000 1.090 280 F CA 1.800 59.757 58.000 -0.071 0.000 1.307 280 F CB -0.524 38.428 39.000 -0.080 0.000 1.019 280 F HN 0.222 nan 8.300 nan 0.000 0.489 281 D N 0.440 120.916 120.400 0.127 0.000 2.178 281 D HA -0.171 4.431 4.640 -0.064 0.000 0.201 281 D C 2.147 178.478 176.300 0.051 0.000 0.980 281 D CA 1.281 55.320 54.000 0.065 0.000 0.842 281 D CB -0.030 40.837 40.800 0.111 0.000 0.948 281 D HN 0.267 nan 8.370 nan 0.000 0.472 282 A N 0.976 123.824 122.820 0.046 0.000 1.873 282 A HA -0.089 4.192 4.320 -0.064 0.000 0.215 282 A C 2.537 180.106 177.584 -0.024 0.000 1.186 282 A CA 1.015 53.084 52.037 0.054 0.000 0.616 282 A CB -0.797 18.232 19.000 0.048 0.000 0.823 282 A HN 0.311 nan 8.150 nan 0.000 0.442 283 I N -0.292 120.209 120.570 -0.116 0.000 2.068 283 I HA -0.367 3.765 4.170 -0.064 0.000 0.238 283 I C 2.480 178.523 176.117 -0.122 0.000 1.046 283 I CA 2.095 63.302 61.300 -0.155 0.000 1.306 283 I CB -0.256 37.581 38.000 -0.272 0.000 1.023 283 I HN 0.326 nan 8.210 nan 0.000 0.399 284 K N -0.555 119.737 120.400 -0.181 0.000 2.318 284 K HA -0.266 4.016 4.320 -0.064 0.000 0.204 284 K C 1.597 177.949 176.600 -0.414 0.000 1.044 284 K CA 1.651 57.722 56.287 -0.359 0.000 0.932 284 K CB -0.051 32.111 32.500 -0.563 0.000 0.734 284 K HN 0.550 nan 8.250 nan 0.000 0.473 285 H N -2.615 116.460 119.070 0.009 0.000 2.573 285 H HA 0.198 4.716 4.556 -0.064 0.000 0.236 285 H C 0.237 175.572 175.328 0.011 0.000 0.907 285 H CA 0.062 56.117 56.048 0.011 0.000 1.058 285 H CB 0.730 30.500 29.762 0.013 0.000 1.417 285 H HN -0.055 nan 8.280 nan 0.000 0.425 286 S N 1.671 117.442 115.700 0.117 0.000 2.568 286 S HA 0.478 4.910 4.470 -0.064 0.000 0.302 286 S C 0.121 174.714 174.600 -0.011 0.000 1.082 286 S CA -0.947 57.299 58.200 0.077 0.000 1.009 286 S CB 2.234 65.535 63.200 0.167 0.000 1.069 286 S HN 0.201 nan 8.310 nan 0.000 0.500 287 R N 1.538 122.020 120.500 -0.030 0.000 2.429 287 R HA 0.221 4.523 4.340 -0.064 0.000 0.302 287 R C 0.470 176.609 176.300 -0.268 0.000 1.268 287 R CA -0.249 55.823 56.100 -0.045 0.000 1.090 287 R CB -0.531 29.797 30.300 0.047 0.000 1.102 287 R HN 0.379 nan 8.270 nan 0.000 0.522 288 V N 2.569 122.285 119.914 -0.331 0.000 2.261 288 V HA -0.259 3.823 4.120 -0.064 0.000 0.246 288 V C 0.967 176.787 176.094 -0.456 0.000 1.047 288 V CA 1.929 63.834 62.300 -0.657 0.000 1.015 288 V CB -0.980 30.532 31.823 -0.518 0.000 0.642 288 V HN 0.997 nan 8.190 nan 0.000 0.446 289 H N -0.530 118.452 119.070 -0.148 0.000 1.452 289 H HA -0.249 4.269 4.556 -0.063 0.000 0.090 289 H C 0.946 176.118 175.328 -0.259 0.000 1.168 289 H CA 0.445 56.421 56.048 -0.121 0.000 1.901 289 H CB -1.034 28.728 29.762 0.001 0.000 2.257 289 H HN 0.566 nan 8.280 nan 0.000 0.961 290 R N 1.732 122.158 120.500 -0.124 0.000 2.707 290 R HA 0.448 4.750 4.340 -0.064 0.000 0.270 290 R C -0.982 175.110 176.300 -0.345 0.000 1.083 290 R CA -0.270 55.644 56.100 -0.311 0.000 1.182 290 R CB 0.461 30.488 30.300 -0.455 0.000 1.084 290 R HN 0.278 nan 8.270 nan 0.000 0.528 291 L N 1.178 122.172 121.223 -0.382 0.000 2.346 291 L HA 0.475 4.777 4.340 -0.064 0.000 0.274 291 L C -0.667 175.968 176.870 -0.392 0.000 1.007 291 L CA -0.512 54.178 54.840 -0.250 0.000 0.818 291 L CB 1.341 43.315 42.059 -0.142 0.000 1.284 291 L HN 0.508 nan 8.230 nan 0.000 0.424 292 F N 0.731 120.644 119.950 -0.061 0.000 2.425 292 F HA 0.602 5.091 4.527 -0.064 0.000 0.331 292 F C 0.144 175.883 175.800 -0.102 0.000 1.085 292 F CA -0.888 57.055 58.000 -0.096 0.000 1.028 292 F CB 1.661 40.630 39.000 -0.053 0.000 1.177 292 F HN 0.002 nan 8.300 nan 0.000 0.487 293 V N 3.858 123.780 119.914 0.013 0.000 2.383 293 V HA 0.525 4.607 4.120 -0.064 0.000 0.275 293 V C -0.347 175.790 176.094 0.072 0.000 1.036 293 V CA -0.648 61.651 62.300 -0.002 0.000 0.889 293 V CB 1.184 32.925 31.823 -0.136 0.000 0.985 293 V HN 0.604 nan 8.190 nan 0.000 0.459 294 V N 1.759 121.725 119.914 0.087 0.000 2.864 294 V HA 0.841 4.922 4.120 -0.064 0.000 0.314 294 V C -0.438 175.701 176.094 0.075 0.000 1.073 294 V CA -0.872 61.472 62.300 0.074 0.000 0.956 294 V CB 2.070 33.923 31.823 0.051 0.000 1.023 294 V HN 0.822 nan 8.190 nan 0.000 0.435 295 D N 1.756 122.194 120.400 0.063 0.000 2.506 295 D HA 0.230 4.832 4.640 -0.064 0.000 0.272 295 D C 1.052 177.375 176.300 0.039 0.000 1.214 295 D CA 0.036 54.070 54.000 0.057 0.000 1.067 295 D CB 0.404 41.236 40.800 0.053 0.000 1.117 295 D HN 0.679 nan 8.370 nan 0.000 0.578 296 E N -0.447 119.773 120.200 0.032 0.000 2.401 296 E HA -0.173 4.139 4.350 -0.064 0.000 0.199 296 E C -0.198 176.412 176.600 0.017 0.000 1.023 296 E CA 0.630 57.044 56.400 0.024 0.000 0.859 296 E CB -0.685 29.027 29.700 0.020 0.000 0.780 296 E HN 0.404 nan 8.360 nan 0.000 0.523 297 N N 1.220 119.930 118.700 0.016 0.000 2.538 297 N HA 0.188 4.889 4.740 -0.064 0.000 0.291 297 N C -0.140 175.374 175.510 0.007 0.000 1.323 297 N CA -0.240 52.816 53.050 0.010 0.000 0.934 297 N CB 0.340 38.832 38.487 0.009 0.000 1.255 297 N HN 0.032 nan 8.380 nan 0.000 0.509 298 L N -0.666 120.563 121.223 0.009 0.000 3.954 298 L HA -0.300 4.002 4.340 -0.064 0.000 0.462 298 L C 0.435 177.305 176.870 -0.000 0.000 1.195 298 L CA 1.068 55.910 54.840 0.004 0.000 0.739 298 L CB -1.513 40.540 42.059 -0.010 0.000 1.599 298 L HN 0.213 nan 8.230 nan 0.000 0.838 299 K N 0.706 121.115 120.400 0.015 0.000 2.156 299 K HA 0.465 4.746 4.320 -0.064 0.000 0.271 299 K C -0.140 176.478 176.600 0.030 0.000 0.995 299 K CA -1.109 55.187 56.287 0.016 0.000 0.890 299 K CB 1.228 33.742 32.500 0.023 0.000 1.073 299 K HN 0.069 nan 8.250 nan 0.000 0.454 300 L N 4.482 125.716 121.223 0.019 0.000 2.456 300 L HA 0.033 4.335 4.340 -0.064 0.000 0.277 300 L C 0.773 177.687 176.870 0.073 0.000 1.124 300 L CA 0.962 55.823 54.840 0.034 0.000 0.880 300 L CB 0.387 42.448 42.059 0.004 0.000 1.192 300 L HN 0.772 nan 8.230 nan 0.000 0.463 301 E N 2.678 122.940 120.200 0.103 0.000 2.079 301 E HA 0.256 4.568 4.350 -0.064 0.000 0.191 301 E C 0.611 177.322 176.600 0.184 0.000 0.961 301 E CA 0.568 57.082 56.400 0.190 0.000 0.823 301 E CB 0.224 30.090 29.700 0.276 0.000 0.789 301 E HN 0.801 nan 8.360 nan 0.000 0.459 302 G N -0.053 108.697 108.800 -0.084 0.000 2.782 302 G HA2 0.566 4.487 3.960 -0.064 0.000 0.304 302 G HA3 0.566 4.487 3.960 -0.064 0.000 0.304 302 G C -1.583 173.084 174.900 -0.388 0.000 1.315 302 G CA -0.813 44.021 45.100 -0.444 0.000 0.791 302 G HN -0.012 nan 8.290 nan 0.000 0.519 303 I N 0.702 120.959 120.570 -0.522 0.000 2.420 303 I HA 0.326 4.458 4.170 -0.064 0.000 0.282 303 I C -0.733 175.077 176.117 -0.513 0.000 1.019 303 I CA -0.386 60.649 61.300 -0.442 0.000 1.130 303 I CB 1.773 39.596 38.000 -0.295 0.000 1.262 303 I HN 0.294 nan 8.210 nan 0.000 0.454 304 L N 7.243 128.178 121.223 -0.480 0.000 2.281 304 L HA 0.589 4.890 4.340 -0.064 0.000 0.285 304 L C 0.455 177.121 176.870 -0.339 0.000 1.074 304 L CA 0.601 55.228 54.840 -0.356 0.000 0.817 304 L CB 0.883 42.775 42.059 -0.277 0.000 1.168 304 L HN 0.698 nan 8.230 nan 0.000 0.434 305 S N 4.623 120.163 115.700 -0.268 0.000 2.786 305 S HA 0.504 4.936 4.470 -0.064 0.000 0.307 305 S C 0.966 175.427 174.600 -0.231 0.000 1.121 305 S CA -0.807 57.236 58.200 -0.261 0.000 0.975 305 S CB 0.823 63.897 63.200 -0.212 0.000 1.220 305 S HN 0.661 nan 8.310 nan 0.000 0.550 306 L N 0.596 121.664 121.223 -0.258 0.000 2.049 306 L HA 0.085 4.387 4.340 -0.064 0.000 0.203 306 L C 3.157 179.900 176.870 -0.211 0.000 1.074 306 L CA 1.483 56.151 54.840 -0.286 0.000 0.749 306 L CB -1.263 40.530 42.059 -0.444 0.000 0.907 306 L HN 0.940 nan 8.230 nan 0.000 0.439 307 A N 0.060 122.771 122.820 -0.182 0.000 1.892 307 A HA -0.296 3.986 4.320 -0.064 0.000 0.218 307 A C 1.880 179.428 177.584 -0.060 0.000 1.188 307 A CA 2.173 54.148 52.037 -0.104 0.000 0.631 307 A CB -0.725 18.234 19.000 -0.068 0.000 0.822 307 A HN 0.406 nan 8.150 nan 0.000 0.447 308 D N 0.065 120.428 120.400 -0.061 0.000 2.230 308 D HA -0.220 4.381 4.640 -0.064 0.000 0.189 308 D C 1.911 178.225 176.300 0.023 0.000 1.006 308 D CA 1.816 55.806 54.000 -0.015 0.000 0.853 308 D CB -0.454 40.306 40.800 -0.067 0.000 0.959 308 D HN 0.508 nan 8.370 nan 0.000 0.449 309 I N 0.687 121.234 120.570 -0.039 0.000 2.069 309 I HA -0.270 3.862 4.170 -0.064 0.000 0.237 309 I C 2.774 178.931 176.117 0.067 0.000 1.053 309 I CA 0.816 62.116 61.300 0.000 0.000 1.311 309 I CB -0.489 37.443 38.000 -0.112 0.000 1.030 309 I HN 0.096 nan 8.210 nan 0.000 0.398 310 L N 0.734 121.954 121.223 -0.005 0.000 1.990 310 L HA -0.308 3.994 4.340 -0.064 0.000 0.213 310 L C 2.466 179.302 176.870 -0.056 0.000 1.072 310 L CA 1.962 56.801 54.840 -0.001 0.000 0.755 310 L CB -0.624 41.414 42.059 -0.035 0.000 0.889 310 L HN 0.388 nan 8.230 nan 0.000 0.432 311 N N -0.449 118.202 118.700 -0.082 0.000 2.007 311 N HA -0.295 4.406 4.740 -0.064 0.000 0.197 311 N C 1.638 176.994 175.510 -0.256 0.000 1.050 311 N CA 1.700 54.614 53.050 -0.225 0.000 0.856 311 N CB -0.981 37.482 38.487 -0.040 0.000 1.050 311 N HN 0.327 nan 8.380 nan 0.000 0.423 312 Y N 1.257 121.491 120.300 -0.110 0.000 2.215 312 Y HA -0.245 4.267 4.550 -0.064 0.000 0.282 312 Y C 2.020 177.883 175.900 -0.061 0.000 1.207 312 Y CA 1.401 59.476 58.100 -0.040 0.000 1.196 312 Y CB -0.057 38.414 38.460 0.019 0.000 0.969 312 Y HN 0.088 nan 8.280 nan 0.000 0.528 313 I N 0.105 120.696 120.570 0.034 0.000 2.277 313 I HA -0.205 3.927 4.170 -0.064 0.000 0.243 313 I C 2.305 178.346 176.117 -0.127 0.000 1.094 313 I CA 1.474 62.781 61.300 0.012 0.000 1.393 313 I CB -1.343 36.704 38.000 0.078 0.000 1.078 313 I HN 0.344 nan 8.210 nan 0.000 0.417 314 I N -1.295 119.109 120.570 -0.277 0.000 3.176 314 I HA -0.180 3.952 4.170 -0.064 0.000 0.275 314 I C 1.805 177.715 176.117 -0.345 0.000 1.298 314 I CA 1.358 62.462 61.300 -0.327 0.000 1.445 314 I CB -0.571 37.238 38.000 -0.319 0.000 1.075 314 I HN 0.285 nan 8.210 nan 0.000 0.482 315 Y N -1.131 119.143 120.300 -0.044 0.000 2.498 315 Y HA 0.329 4.840 4.550 -0.065 0.000 0.278 315 Y C -0.133 175.721 175.900 -0.077 0.000 1.148 315 Y CA -1.160 56.909 58.100 -0.051 0.000 1.126 315 Y CB -0.650 37.788 38.460 -0.037 0.000 1.320 315 Y HN -0.122 nan 8.280 nan 0.000 0.538 316 D N 3.730 124.189 120.400 0.097 0.000 7.621 316 D HA -0.047 4.554 4.640 -0.064 0.000 0.167 316 D C 0.637 176.946 176.300 0.015 0.000 1.247 316 D CA 1.457 55.453 54.000 -0.006 0.000 0.865 316 D CB -0.155 40.572 40.800 -0.122 0.000 1.601 316 D HN 0.652 nan 8.370 nan 0.000 0.904 328 D N 1.068 121.373 120.400 -0.159 0.000 2.492 328 D HA 0.537 5.138 4.640 -0.064 0.000 0.229 328 D C 0.235 176.448 176.300 -0.146 0.000 1.345 328 D CA 0.278 54.183 54.000 -0.159 0.000 0.912 328 D CB -0.684 40.070 40.800 -0.077 0.000 1.526 328 D HN 0.863 nan 8.370 nan 0.000 0.505 329 N N -1.228 117.337 118.700 -0.224 0.000 2.996 329 N HA 0.411 5.112 4.740 -0.064 0.000 0.319 329 N C -0.549 174.594 175.510 -0.612 0.000 1.045 329 N CA -0.272 52.434 53.050 -0.575 0.000 1.512 329 N CB 0.914 38.975 38.487 -0.710 0.000 0.896 329 N HN 0.250 nan 8.380 nan 0.000 1.366 330 F N 1.800 121.782 119.950 0.053 0.000 2.492 330 F HA 0.454 4.945 4.527 -0.060 0.000 0.327 330 F C 0.534 176.368 175.800 0.056 0.000 1.079 330 F CA -0.993 57.041 58.000 0.056 0.000 0.967 330 F CB 1.585 40.610 39.000 0.042 0.000 1.169 330 F HN 0.249 nan 8.300 nan 0.000 0.472 331 E N 0.427 120.810 120.200 0.305 0.000 2.392 331 E HA 0.198 4.510 4.350 -0.064 0.000 0.259 331 E C 0.216 176.911 176.600 0.159 0.000 1.108 331 E CA -0.010 56.505 56.400 0.192 0.000 0.916 331 E CB 1.283 31.090 29.700 0.178 0.000 0.989 331 E HN 0.632 nan 8.360 nan 0.000 0.432 332 S N 1.706 117.476 115.700 0.116 0.000 2.338 332 S HA 0.408 4.840 4.470 -0.064 0.000 0.197 332 S C 0.177 174.826 174.600 0.080 0.000 0.990 332 S CA 0.524 58.780 58.200 0.093 0.000 0.920 332 S CB 0.087 63.333 63.200 0.077 0.000 0.903 332 S HN 0.650 nan 8.310 nan 0.000 0.542 333 A N -0.399 122.468 122.820 0.079 0.000 3.434 333 A HA 0.931 5.212 4.320 -0.064 0.000 0.247 333 A C -0.565 177.071 177.584 0.087 0.000 1.075 333 A CA 0.041 52.126 52.037 0.079 0.000 0.737 333 A CB 0.227 19.272 19.000 0.075 0.000 1.412 333 A HN 1.388 nan 8.150 nan 0.000 0.691 334 V N 0.000 119.965 119.914 0.086 0.000 2.409 334 V HA 0.000 4.082 4.120 -0.064 0.000 0.244 334 V CA 0.000 62.352 62.300 0.087 0.000 1.235 334 V CB 0.000 31.869 31.823 0.076 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556