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 2cic_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTNIEILENM LKLQQKLNDE TNGLNWENGY TKEGKLISWR RCIYMECAEL DATA SEQUENCE IDSFTWKHWK NISSLTNWEN VRIEIVDIWH FILSLLLEEY XXXXXXDFKA DATA SEQUENCE IATEVNAVSV FQDFCKEEEY PNEGDIYGIL NDIELIIHKC SGFGFNLGEL DATA SEQUENCE LSTYFTLAIK CGLNLEILYK TYIGKNVLNI FRQNNGYKDG SYKKTWNGKE DATA SEQUENCE DNEVLAQILE QELDFDTIYK KLEECYKKA 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 T N -2.094 112.458 114.554 -0.002 0.000 2.788 2 T HA 0.313 4.663 4.350 -0.000 0.000 0.287 2 T C 0.720 175.414 174.700 -0.009 0.000 1.007 2 T CA -0.430 61.669 62.100 -0.002 0.000 1.005 2 T CB 0.608 69.481 68.868 0.008 0.000 1.012 2 T HN 0.661 nan 8.240 nan 0.000 0.530 3 N N 0.464 119.173 118.700 0.016 0.000 2.188 3 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 3 N C 1.869 177.417 175.510 0.063 0.000 1.018 3 N CA 0.921 54.006 53.050 0.057 0.000 0.858 3 N CB -0.565 38.011 38.487 0.150 0.000 0.989 3 N HN 0.637 nan 8.380 nan 0.000 0.426 4 I N 1.504 122.101 120.570 0.045 0.000 2.226 4 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 4 I C 1.973 178.084 176.117 -0.011 0.000 1.100 4 I CA 1.173 62.480 61.300 0.012 0.000 1.374 4 I CB -0.166 37.842 38.000 0.013 0.000 1.057 4 I HN 0.157 nan 8.210 nan 0.000 0.413 5 E N 0.784 120.974 120.200 -0.016 0.000 2.110 5 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 5 E C 2.267 178.811 176.600 -0.092 0.000 0.988 5 E CA 1.179 57.562 56.400 -0.028 0.000 0.804 5 E CB -0.058 29.635 29.700 -0.010 0.000 0.745 5 E HN 0.484 nan 8.360 nan 0.000 0.458 6 I N 0.937 121.404 120.570 -0.170 0.000 2.163 6 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 6 I C 2.309 178.243 176.117 -0.306 0.000 1.085 6 I CA 1.108 62.149 61.300 -0.431 0.000 1.347 6 I CB -0.218 37.480 38.000 -0.502 0.000 1.044 6 I HN 0.126 nan 8.210 nan 0.000 0.408 7 L N 0.169 121.322 121.223 -0.118 0.000 2.046 7 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 7 L C 2.525 179.351 176.870 -0.074 0.000 1.077 7 L CA 1.499 56.318 54.840 -0.035 0.000 0.747 7 L CB -0.627 41.431 42.059 -0.002 0.000 0.896 7 L HN 0.268 nan 8.230 nan 0.000 0.432 8 E N -0.044 120.121 120.200 -0.059 0.000 2.118 8 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 8 E C 1.908 178.436 176.600 -0.120 0.000 0.992 8 E CA 1.205 57.578 56.400 -0.045 0.000 0.804 8 E CB -0.069 29.646 29.700 0.026 0.000 0.741 8 E HN 0.439 nan 8.360 nan 0.000 0.458 9 N N 0.323 118.971 118.700 -0.086 0.000 2.142 9 N HA -0.082 4.657 4.740 -0.000 0.000 0.186 9 N C 1.742 177.228 175.510 -0.041 0.000 1.023 9 N CA 1.006 54.037 53.050 -0.032 0.000 0.852 9 N CB -0.095 38.443 38.487 0.086 0.000 0.998 9 N HN 0.147 nan 8.380 nan 0.000 0.424 10 M N 0.066 119.621 119.600 -0.075 0.000 2.108 10 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 10 M C 1.876 177.992 176.300 -0.306 0.000 1.066 10 M CA 1.244 56.430 55.300 -0.190 0.000 1.107 10 M CB -0.404 32.016 32.600 -0.299 0.000 1.356 10 M HN 0.107 nan 8.290 nan 0.000 0.406 11 L N -0.053 120.957 121.223 -0.354 0.000 2.042 11 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 11 L C 2.476 178.907 176.870 -0.732 0.000 1.076 11 L CA 1.488 56.035 54.840 -0.488 0.000 0.749 11 L CB -0.576 41.230 42.059 -0.421 0.000 0.893 11 L HN 0.262 nan 8.230 nan 0.000 0.432 12 K N -0.028 119.867 120.400 -0.841 0.000 2.026 12 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 12 K C 2.101 178.539 176.600 -0.270 0.000 1.048 12 K CA 1.279 57.135 56.287 -0.718 0.000 0.929 12 K CB -0.257 32.017 32.500 -0.378 0.000 0.713 12 K HN 0.221 nan 8.250 nan 0.000 0.439 13 L N 0.669 121.816 121.223 -0.127 0.000 2.056 13 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 13 L C 2.705 179.587 176.870 0.020 0.000 1.078 13 L CA 1.040 55.893 54.840 0.022 0.000 0.749 13 L CB -0.286 41.910 42.059 0.228 0.000 0.901 13 L HN 0.184 nan 8.230 nan 0.000 0.433 14 Q N 0.053 119.829 119.800 -0.040 0.000 2.084 14 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 14 Q C 2.113 178.060 176.000 -0.089 0.000 0.978 14 Q CA 1.742 57.492 55.803 -0.089 0.000 0.844 14 Q CB -0.161 28.442 28.738 -0.225 0.000 0.898 14 Q HN 0.302 nan 8.270 nan 0.000 0.426 15 Q N 0.504 120.275 119.800 -0.049 0.000 2.077 15 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 15 Q C 1.899 177.990 176.000 0.152 0.000 0.989 15 Q CA 2.385 58.282 55.803 0.156 0.000 0.853 15 Q CB -0.281 28.602 28.738 0.242 0.000 0.907 15 Q HN 0.379 nan 8.270 nan 0.000 0.418 16 K N -0.744 119.699 120.400 0.071 0.000 2.057 16 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 16 K C 1.991 178.619 176.600 0.046 0.000 1.049 16 K CA 1.342 57.668 56.287 0.065 0.000 0.931 16 K CB -0.348 32.158 32.500 0.010 0.000 0.714 16 K HN 0.308 nan 8.250 nan 0.000 0.440 17 L N 1.805 123.040 121.223 0.020 0.000 2.046 17 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 17 L C 1.491 178.323 176.870 -0.063 0.000 1.077 17 L CA 1.840 56.684 54.840 0.007 0.000 0.747 17 L CB -0.700 41.368 42.059 0.016 0.000 0.896 17 L HN 0.216 nan 8.230 nan 0.000 0.432 18 N N -0.036 118.561 118.700 -0.173 0.000 2.216 18 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 18 N C 1.479 176.821 175.510 -0.280 0.000 1.017 18 N CA 1.318 54.087 53.050 -0.468 0.000 0.861 18 N CB -0.384 37.392 38.487 -1.185 0.000 0.986 18 N HN 0.418 nan 8.380 nan 0.000 0.428 19 D N 0.960 121.407 120.400 0.079 0.000 2.117 19 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 19 D C 1.618 178.004 176.300 0.142 0.000 0.987 19 D CA 0.948 55.107 54.000 0.265 0.000 0.829 19 D CB -0.115 40.852 40.800 0.278 0.000 0.961 19 D HN 0.445 nan 8.370 nan 0.000 0.460 20 E N -0.172 120.074 120.200 0.077 0.000 2.107 20 E HA -0.076 4.273 4.350 -0.000 0.000 0.191 20 E C 1.951 178.576 176.600 0.042 0.000 0.982 20 E CA 0.974 57.409 56.400 0.058 0.000 0.809 20 E CB 0.034 29.762 29.700 0.046 0.000 0.756 20 E HN 0.211 nan 8.360 nan 0.000 0.459 21 T N 1.219 115.781 114.554 0.013 0.000 2.851 21 T HA -0.022 4.328 4.350 -0.000 0.000 0.262 21 T C 1.429 176.150 174.700 0.034 0.000 1.043 21 T CA 0.884 62.989 62.100 0.008 0.000 1.140 21 T CB 0.010 68.865 68.868 -0.021 0.000 0.872 21 T HN 0.068 nan 8.240 nan 0.000 0.446 22 N N 0.182 118.908 118.700 0.045 0.000 2.197 22 N HA 0.282 5.021 4.740 -0.000 0.000 0.201 22 N C 0.890 176.518 175.510 0.198 0.000 1.148 22 N CA 0.490 53.607 53.050 0.112 0.000 0.883 22 N CB 0.964 39.520 38.487 0.115 0.000 1.012 22 N HN 0.488 nan 8.380 nan 0.000 0.507 23 G N 1.474 110.391 108.800 0.195 0.000 2.819 23 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.682 23 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.682 23 G C -0.410 174.689 174.900 0.332 0.000 1.481 23 G CA -0.676 44.555 45.100 0.219 0.000 0.904 23 G HN 0.175 nan 8.290 nan 0.000 0.563 24 L N 1.447 122.810 121.223 0.234 0.000 2.483 24 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 24 L C 1.402 178.354 176.870 0.136 0.000 1.213 24 L CA 0.387 55.346 54.840 0.198 0.000 0.843 24 L CB 0.190 42.319 42.059 0.116 0.000 1.107 24 L HN 0.856 nan 8.230 nan 0.000 0.487 25 N N 0.890 119.587 118.700 -0.006 0.000 2.776 25 N HA -0.215 4.524 4.740 -0.000 0.000 0.250 25 N C 0.841 176.333 175.510 -0.031 0.000 1.112 25 N CA 1.193 54.189 53.050 -0.089 0.000 0.733 25 N CB -0.933 37.552 38.487 -0.003 0.000 1.097 25 N HN 0.951 nan 8.380 nan 0.000 0.558 26 W N 0.655 122.037 121.300 0.137 0.000 2.359 26 W HA -0.149 4.511 4.660 -0.000 0.000 0.275 26 W C 1.107 177.729 176.519 0.173 0.000 1.217 26 W CA 0.989 58.424 57.345 0.151 0.000 1.196 26 W CB -0.777 28.790 29.460 0.178 0.000 1.129 26 W HN 0.084 nan 8.180 nan 0.000 0.566 27 E N 1.244 121.106 120.200 -0.563 0.000 2.267 27 E HA -0.191 4.158 4.350 -0.000 0.000 0.197 27 E C 1.584 178.181 176.600 -0.005 0.000 0.998 27 E CA 1.404 57.553 56.400 -0.418 0.000 0.830 27 E CB -0.475 28.828 29.700 -0.660 0.000 0.751 27 E HN 0.232 nan 8.360 nan 0.000 0.491 28 N N -0.832 117.891 118.700 0.039 0.000 2.467 28 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 28 N C 0.948 176.547 175.510 0.148 0.000 1.106 28 N CA 0.979 54.090 53.050 0.101 0.000 0.892 28 N CB 1.183 39.726 38.487 0.093 0.000 0.969 28 N HN 0.308 nan 8.380 nan 0.000 0.454 29 G N -0.921 107.962 108.800 0.137 0.000 2.229 29 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.189 29 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.189 29 G C -0.518 174.225 174.900 -0.262 0.000 1.000 29 G CA -0.502 44.586 45.100 -0.020 0.000 0.663 29 G HN 0.297 nan 8.290 nan 0.000 0.493 30 Y N 1.234 121.577 120.300 0.072 0.000 2.477 30 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 30 Y C 0.918 176.874 175.900 0.093 0.000 0.981 30 Y CA -0.118 58.013 58.100 0.051 0.000 1.033 30 Y CB 1.907 40.390 38.460 0.037 0.000 1.245 30 Y HN 0.291 nan 8.280 nan 0.000 0.455 31 T N -1.752 112.924 114.554 0.202 0.000 2.766 31 T HA 0.133 4.483 4.350 -0.000 0.000 0.295 31 T C 1.207 176.014 174.700 0.178 0.000 1.024 31 T CA -0.559 61.646 62.100 0.175 0.000 1.018 31 T CB 1.035 69.963 68.868 0.102 0.000 1.002 31 T HN 0.814 nan 8.240 nan 0.000 0.532 32 K N 0.115 120.601 120.400 0.143 0.000 2.147 32 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 32 K C 1.673 178.324 176.600 0.085 0.000 1.049 32 K CA 1.552 57.904 56.287 0.109 0.000 0.936 32 K CB -0.153 32.403 32.500 0.093 0.000 0.722 32 K HN 0.687 nan 8.250 nan 0.000 0.446 33 E N -0.842 119.408 120.200 0.083 0.000 2.502 33 E HA 0.084 4.433 4.350 -0.000 0.000 0.194 33 E C 0.624 177.269 176.600 0.075 0.000 1.062 33 E CA 0.669 57.108 56.400 0.065 0.000 0.867 33 E CB 0.553 30.285 29.700 0.054 0.000 0.888 33 E HN 0.525 nan 8.360 nan 0.000 0.510 34 G N 0.915 109.786 108.800 0.117 0.000 2.142 34 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.225 34 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.225 34 G C -0.164 174.894 174.900 0.263 0.000 1.015 34 G CA -0.276 44.923 45.100 0.164 0.000 0.716 34 G HN -0.008 nan 8.290 nan 0.000 0.508 35 K N -0.044 120.470 120.400 0.191 0.000 2.172 35 K HA 0.525 4.845 4.320 -0.000 0.000 0.276 35 K C 0.354 176.937 176.600 -0.028 0.000 1.013 35 K CA -1.035 55.305 56.287 0.089 0.000 0.913 35 K CB 1.952 34.458 32.500 0.009 0.000 1.055 35 K HN 0.273 nan 8.250 nan 0.000 0.461 36 L N 3.935 125.047 121.223 -0.184 0.000 2.416 36 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 36 L C -0.351 176.257 176.870 -0.438 0.000 1.161 36 L CA 0.265 54.764 54.840 -0.568 0.000 0.845 36 L CB 0.177 41.995 42.059 -0.402 0.000 1.119 36 L HN 0.477 nan 8.230 nan 0.000 0.464 37 I N 4.290 124.548 120.570 -0.520 0.000 2.321 37 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 37 I C -0.023 175.741 176.117 -0.589 0.000 0.998 37 I CA -0.235 60.716 61.300 -0.583 0.000 1.227 37 I CB 1.443 39.084 38.000 -0.598 0.000 1.368 37 I HN 0.663 nan 8.210 nan 0.000 0.466 38 S N 5.747 121.088 115.700 -0.598 0.000 2.718 38 S HA 0.264 4.734 4.470 -0.000 0.000 0.294 38 S C 0.332 174.669 174.600 -0.439 0.000 1.157 38 S CA -0.707 57.246 58.200 -0.410 0.000 1.121 38 S CB 0.358 63.403 63.200 -0.258 0.000 1.015 38 S HN 0.628 nan 8.310 nan 0.000 0.479 39 W N 3.521 124.762 121.300 -0.099 0.000 2.402 39 W HA -0.005 4.655 4.660 -0.000 0.000 0.286 39 W C 2.334 178.744 176.519 -0.181 0.000 1.221 39 W CA 0.084 57.353 57.345 -0.126 0.000 1.257 39 W CB -0.067 29.389 29.460 -0.008 0.000 1.120 39 W HN 0.560 nan 8.180 nan 0.000 0.551 40 R N 0.423 120.969 120.500 0.077 0.000 2.080 40 R HA -0.189 4.150 4.340 -0.000 0.000 0.236 40 R C 2.231 178.323 176.300 -0.346 0.000 1.137 40 R CA 1.914 58.020 56.100 0.010 0.000 0.943 40 R CB -0.638 29.719 30.300 0.095 0.000 0.846 40 R HN 0.144 nan 8.270 nan 0.000 0.431 41 R N 0.385 120.556 120.500 -0.548 0.000 2.091 41 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 41 R C 2.195 177.942 176.300 -0.922 0.000 1.136 41 R CA 1.849 57.268 56.100 -1.135 0.000 0.959 41 R CB -0.361 29.563 30.300 -0.627 0.000 0.856 41 R HN 0.299 nan 8.270 nan 0.000 0.437 42 C N 0.274 119.173 119.300 -0.668 0.000 2.413 42 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 42 C C 2.522 177.072 174.990 -0.734 0.000 1.248 42 C CA 0.599 59.069 59.018 -0.914 0.000 1.742 42 C CB -0.802 26.134 27.740 -1.339 0.000 2.017 42 C HN 0.519 nan 8.230 nan 0.000 0.481 43 I N 0.591 120.914 120.570 -0.410 0.000 2.133 43 I HA -0.219 3.951 4.170 -0.000 0.000 0.238 43 I C 2.536 178.614 176.117 -0.065 0.000 1.074 43 I CA 2.027 63.258 61.300 -0.115 0.000 1.342 43 I CB -0.792 37.200 38.000 -0.013 0.000 1.053 43 I HN 0.442 nan 8.210 nan 0.000 0.404 44 Y N -0.306 119.943 120.300 -0.085 0.000 2.274 44 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 44 Y C 2.349 178.216 175.900 -0.056 0.000 1.145 44 Y CA 0.846 58.903 58.100 -0.072 0.000 1.203 44 Y CB -0.934 37.471 38.460 -0.092 0.000 0.984 44 Y HN 0.026 nan 8.280 nan 0.000 0.533 45 M N 0.633 120.181 119.600 -0.088 0.000 2.132 45 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 45 M C 2.085 178.394 176.300 0.015 0.000 1.065 45 M CA 1.712 56.997 55.300 -0.025 0.000 1.122 45 M CB -0.928 31.574 32.600 -0.162 0.000 1.365 45 M HN 0.392 nan 8.290 nan 0.000 0.411 46 E N -0.181 120.025 120.200 0.009 0.000 2.106 46 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 46 E C 2.136 178.810 176.600 0.124 0.000 0.984 46 E CA 1.141 57.613 56.400 0.120 0.000 0.806 46 E CB -0.214 29.646 29.700 0.265 0.000 0.750 46 E HN 0.457 nan 8.360 nan 0.000 0.458 47 C N 0.062 119.432 119.300 0.116 0.000 2.413 47 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 47 C C 2.733 177.765 174.990 0.070 0.000 1.248 47 C CA 1.027 60.110 59.018 0.108 0.000 1.742 47 C CB -1.243 26.557 27.740 0.100 0.000 2.017 47 C HN 0.600 nan 8.230 nan 0.000 0.481 48 A N 0.326 123.179 122.820 0.055 0.000 1.933 48 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 48 A C 2.101 179.706 177.584 0.034 0.000 1.175 48 A CA 1.582 53.627 52.037 0.012 0.000 0.628 48 A CB -0.428 18.591 19.000 0.031 0.000 0.814 48 A HN 0.597 nan 8.150 nan 0.000 0.444 49 E N -0.396 119.840 120.200 0.061 0.000 2.077 49 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 49 E C 1.988 178.619 176.600 0.051 0.000 0.989 49 E CA 1.281 57.718 56.400 0.061 0.000 0.800 49 E CB -0.579 29.162 29.700 0.068 0.000 0.746 49 E HN 0.533 nan 8.360 nan 0.000 0.452 50 L N 1.194 122.461 121.223 0.074 0.000 2.046 50 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 50 L C 2.229 179.175 176.870 0.127 0.000 1.077 50 L CA 1.411 56.303 54.840 0.087 0.000 0.747 50 L CB -0.577 41.575 42.059 0.155 0.000 0.896 50 L HN 0.048 nan 8.230 nan 0.000 0.432 51 I N -0.202 120.446 120.570 0.131 0.000 2.208 51 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 51 I C 1.756 178.008 176.117 0.226 0.000 1.097 51 I CA 1.446 62.836 61.300 0.150 0.000 1.363 51 I CB -0.571 37.321 38.000 -0.180 0.000 1.051 51 I HN 0.294 nan 8.210 nan 0.000 0.413 52 D N 0.466 120.965 120.400 0.166 0.000 2.384 52 D HA -0.097 4.543 4.640 -0.000 0.000 0.222 52 D C 2.120 178.436 176.300 0.026 0.000 0.976 52 D CA 0.786 54.934 54.000 0.245 0.000 0.915 52 D CB -0.008 40.902 40.800 0.183 0.000 0.896 52 D HN 0.272 nan 8.370 nan 0.000 0.523 53 S N -0.253 115.329 115.700 -0.197 0.000 2.515 53 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 53 S C 0.512 174.694 174.600 -0.697 0.000 0.987 53 S CA 0.272 58.154 58.200 -0.530 0.000 0.936 53 S CB 0.088 62.751 63.200 -0.894 0.000 0.766 53 S HN 0.102 nan 8.310 nan 0.000 0.528 54 F N 0.427 120.349 119.950 -0.046 0.000 2.541 54 F HA 0.369 4.896 4.527 -0.001 0.000 0.331 54 F C 1.052 176.837 175.800 -0.025 0.000 1.057 54 F CA -1.214 56.735 58.000 -0.085 0.000 0.975 54 F CB 0.669 39.619 39.000 -0.083 0.000 1.246 54 F HN -0.360 nan 8.300 nan 0.000 0.484 55 T N 3.842 118.450 114.554 0.090 0.000 4.309 55 T HA -0.008 4.342 4.350 -0.000 0.000 0.242 55 T C 1.180 175.884 174.700 0.005 0.000 1.142 55 T CA 0.027 62.101 62.100 -0.044 0.000 1.042 55 T CB -0.543 68.296 68.868 -0.048 0.000 1.366 55 T HN 0.637 nan 8.240 nan 0.000 0.942 56 W N 1.398 122.680 121.300 -0.029 0.000 2.518 56 W HA 0.175 4.834 4.660 -0.001 0.000 0.273 56 W C -0.020 176.516 176.519 0.027 0.000 1.247 56 W CA -0.337 57.035 57.345 0.044 0.000 1.288 56 W CB -0.232 29.267 29.460 0.064 0.000 1.107 56 W HN 0.227 nan 8.180 nan 0.000 0.586 57 K N 2.732 122.475 120.400 -1.094 0.000 2.383 57 K HA -0.065 4.255 4.320 -0.000 0.000 0.286 57 K C 1.451 177.622 176.600 -0.715 0.000 1.051 57 K CA 0.066 55.442 56.287 -1.519 0.000 0.974 57 K CB 0.351 31.456 32.500 -2.324 0.000 0.968 57 K HN 0.214 nan 8.250 nan 0.000 0.475 58 H N 1.391 120.360 119.070 -0.168 0.000 2.555 58 H HA -0.080 4.476 4.556 -0.000 0.000 0.269 58 H C 0.732 176.127 175.328 0.110 0.000 0.988 58 H CA 0.565 56.661 56.048 0.080 0.000 1.178 58 H CB 0.024 29.927 29.762 0.235 0.000 1.373 58 H HN 0.872 nan 8.280 nan 0.000 0.588 59 W N 0.968 122.065 121.300 -0.339 0.000 2.870 59 W HA 0.489 5.149 4.660 -0.000 0.000 0.358 59 W C -0.283 176.129 176.519 -0.178 0.000 1.043 59 W CA -1.024 56.191 57.345 -0.218 0.000 1.692 59 W CB 0.662 29.946 29.460 -0.293 0.000 1.100 59 W HN -0.145 nan 8.180 nan 0.000 0.557 60 K N 2.044 122.066 120.400 -0.630 0.000 2.535 60 K HA 0.178 4.498 4.320 -0.000 0.000 0.250 60 K C -0.155 176.203 176.600 -0.404 0.000 0.948 60 K CA -0.915 55.051 56.287 -0.536 0.000 0.796 60 K CB 0.842 32.858 32.500 -0.806 0.000 1.216 60 K HN -0.125 nan 8.250 nan 0.000 0.432 61 N N 3.565 122.122 118.700 -0.238 0.000 2.686 61 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 61 N C 0.476 175.881 175.510 -0.175 0.000 1.001 61 N CA 1.040 53.981 53.050 -0.181 0.000 0.764 61 N CB -0.893 37.482 38.487 -0.186 0.000 0.898 61 N HN 0.663 nan 8.380 nan 0.000 0.544 62 I N -3.637 116.854 120.570 -0.132 0.000 3.111 62 I HA 0.089 4.259 4.170 -0.000 0.000 0.272 62 I C -0.024 176.062 176.117 -0.052 0.000 1.268 62 I CA 0.320 61.560 61.300 -0.099 0.000 1.467 62 I CB 0.046 38.017 38.000 -0.048 0.000 1.087 62 I HN 0.129 nan 8.210 nan 0.000 0.467 63 S N 1.239 116.908 115.700 -0.051 0.000 2.601 63 S HA 0.542 5.012 4.470 -0.000 0.000 0.312 63 S C -0.295 174.276 174.600 -0.048 0.000 1.107 63 S CA -0.479 57.703 58.200 -0.030 0.000 1.129 63 S CB 1.093 64.284 63.200 -0.016 0.000 0.982 63 S HN 0.423 nan 8.310 nan 0.000 0.469 64 S N 3.424 119.092 115.700 -0.053 0.000 2.543 64 S HA 0.612 5.082 4.470 -0.000 0.000 0.271 64 S C -0.901 173.662 174.600 -0.061 0.000 1.148 64 S CA -0.734 57.426 58.200 -0.067 0.000 0.914 64 S CB 0.590 63.730 63.200 -0.101 0.000 1.096 64 S HN 0.565 nan 8.310 nan 0.000 0.471 65 L N 2.997 124.185 121.223 -0.059 0.000 2.399 65 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 65 L C 0.610 177.388 176.870 -0.153 0.000 1.114 65 L CA -0.683 54.125 54.840 -0.054 0.000 0.804 65 L CB 1.202 43.254 42.059 -0.012 0.000 1.146 65 L HN 0.604 nan 8.230 nan 0.000 0.451 66 T N 1.222 115.631 114.554 -0.242 0.000 2.884 66 T HA 0.041 4.391 4.350 -0.000 0.000 0.298 66 T C 0.269 174.619 174.700 -0.584 0.000 0.998 66 T CA -0.329 61.425 62.100 -0.577 0.000 1.124 66 T CB 0.311 68.518 68.868 -1.101 0.000 0.931 66 T HN 0.392 nan 8.240 nan 0.000 0.531 67 N N 1.805 120.194 118.700 -0.519 0.000 2.521 67 N HA 0.083 4.823 4.740 -0.000 0.000 0.236 67 N C 0.105 175.403 175.510 -0.354 0.000 1.067 67 N CA -0.527 52.328 53.050 -0.326 0.000 0.939 67 N CB 0.314 38.674 38.487 -0.211 0.000 1.201 67 N HN 0.692 nan 8.380 nan 0.000 0.511 68 W N 2.044 123.320 121.300 -0.040 0.000 2.519 68 W HA -0.004 4.656 4.660 -0.000 0.000 0.266 68 W C 1.597 178.104 176.519 -0.020 0.000 1.253 68 W CA -0.043 57.291 57.345 -0.018 0.000 1.274 68 W CB 0.433 29.907 29.460 0.022 0.000 1.114 68 W HN 0.525 nan 8.180 nan 0.000 0.596 69 E N 0.216 120.503 120.200 0.146 0.000 2.106 69 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 69 E C 1.753 178.367 176.600 0.024 0.000 0.984 69 E CA 1.184 57.632 56.400 0.080 0.000 0.806 69 E CB -0.558 29.169 29.700 0.044 0.000 0.750 69 E HN 0.150 nan 8.360 nan 0.000 0.458 70 N N -0.101 118.576 118.700 -0.038 0.000 2.120 70 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 70 N C 1.754 177.227 175.510 -0.062 0.000 1.024 70 N CA 0.899 53.903 53.050 -0.077 0.000 0.852 70 N CB -0.431 37.969 38.487 -0.145 0.000 1.003 70 N HN 0.017 nan 8.380 nan 0.000 0.424 71 V N 1.529 121.396 119.914 -0.078 0.000 2.332 71 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 71 V C 2.318 178.479 176.094 0.111 0.000 1.055 71 V CA 1.496 63.791 62.300 -0.008 0.000 1.038 71 V CB -0.361 31.503 31.823 0.069 0.000 0.651 71 V HN 0.300 nan 8.190 nan 0.000 0.450 72 R N -0.794 119.786 120.500 0.132 0.000 2.081 72 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 72 R C 2.219 178.591 176.300 0.121 0.000 1.131 72 R CA 1.438 57.620 56.100 0.137 0.000 0.960 72 R CB -0.476 29.895 30.300 0.118 0.000 0.856 72 R HN 0.334 nan 8.270 nan 0.000 0.436 73 I N 1.721 122.336 120.570 0.076 0.000 2.286 73 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 73 I C 2.108 178.276 176.117 0.086 0.000 1.115 73 I CA 1.458 62.795 61.300 0.061 0.000 1.392 73 I CB -0.579 37.422 38.000 0.003 0.000 1.065 73 I HN 0.092 nan 8.210 nan 0.000 0.418 74 E N 0.147 120.395 120.200 0.081 0.000 2.077 74 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 74 E C 2.316 179.031 176.600 0.192 0.000 0.989 74 E CA 0.972 57.438 56.400 0.110 0.000 0.800 74 E CB -0.222 29.526 29.700 0.080 0.000 0.746 74 E HN 0.357 nan 8.360 nan 0.000 0.452 75 I N 0.766 121.466 120.570 0.216 0.000 2.286 75 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 75 I C 2.433 178.799 176.117 0.414 0.000 1.115 75 I CA 0.756 62.237 61.300 0.302 0.000 1.392 75 I CB -0.947 37.180 38.000 0.213 0.000 1.065 75 I HN -0.056 nan 8.210 nan 0.000 0.418 76 V N 0.927 121.048 119.914 0.345 0.000 2.358 76 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 76 V C 2.198 178.569 176.094 0.461 0.000 1.047 76 V CA 1.703 64.270 62.300 0.446 0.000 1.035 76 V CB -0.582 31.448 31.823 0.345 0.000 0.658 76 V HN 0.331 nan 8.190 nan 0.000 0.452 77 D N 0.191 120.725 120.400 0.224 0.000 2.104 77 D HA -0.159 4.480 4.640 -0.000 0.000 0.194 77 D C 2.069 178.446 176.300 0.128 0.000 0.994 77 D CA 1.522 55.538 54.000 0.028 0.000 0.830 77 D CB -0.226 40.586 40.800 0.021 0.000 0.959 77 D HN 0.396 nan 8.370 nan 0.000 0.452 78 I N 0.229 120.980 120.570 0.301 0.000 2.208 78 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 78 I C 2.545 178.799 176.117 0.229 0.000 1.097 78 I CA 0.924 62.428 61.300 0.341 0.000 1.363 78 I CB -0.160 38.067 38.000 0.378 0.000 1.051 78 I HN 0.208 nan 8.210 nan 0.000 0.413 79 W N 1.405 122.724 121.300 0.032 0.000 2.358 79 W HA -0.260 4.400 4.660 -0.000 0.000 0.303 79 W C 2.578 179.058 176.519 -0.065 0.000 1.208 79 W CA 1.655 58.919 57.345 -0.136 0.000 1.274 79 W CB -0.282 29.215 29.460 0.062 0.000 1.138 79 W HN 0.235 nan 8.180 nan 0.000 0.515 80 H N -0.675 118.363 119.070 -0.052 0.000 2.353 80 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 80 H C 1.833 176.892 175.328 -0.447 0.000 1.103 80 H CA 2.955 58.840 56.048 -0.272 0.000 1.293 80 H CB -0.973 28.525 29.762 -0.440 0.000 1.372 80 H HN 0.081 nan 8.280 nan 0.000 0.501 81 F N -0.519 119.398 119.950 -0.055 0.000 2.259 81 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 81 F C 2.305 177.916 175.800 -0.315 0.000 1.088 81 F CA 0.569 58.480 58.000 -0.148 0.000 1.358 81 F CB -0.535 38.497 39.000 0.052 0.000 1.040 81 F HN 0.125 nan 8.300 nan 0.000 0.505 82 I N -0.482 119.968 120.570 -0.200 0.000 2.252 82 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 82 I C 2.275 178.049 176.117 -0.572 0.000 1.102 82 I CA 1.062 62.144 61.300 -0.362 0.000 1.385 82 I CB -0.497 37.236 38.000 -0.446 0.000 1.064 82 I HN 0.093 nan 8.210 nan 0.000 0.414 83 L N 0.015 120.734 121.223 -0.840 0.000 2.012 83 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 83 L C 2.710 179.234 176.870 -0.576 0.000 1.073 83 L CA 1.418 55.781 54.840 -0.795 0.000 0.748 83 L CB -0.614 40.910 42.059 -0.892 0.000 0.891 83 L HN 0.201 nan 8.230 nan 0.000 0.431 84 S N -0.036 115.249 115.700 -0.692 0.000 2.356 84 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 84 S C 1.853 175.924 174.600 -0.881 0.000 1.032 84 S CA 1.380 58.977 58.200 -1.005 0.000 1.005 84 S CB -0.411 61.590 63.200 -1.998 0.000 0.867 84 S HN 0.246 nan 8.310 nan 0.000 0.449 85 L N 1.916 122.731 121.223 -0.681 0.000 2.042 85 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 85 L C 1.988 178.743 176.870 -0.192 0.000 1.076 85 L CA 1.593 56.255 54.840 -0.296 0.000 0.749 85 L CB -0.628 41.392 42.059 -0.064 0.000 0.893 85 L HN 0.288 nan 8.230 nan 0.000 0.432 86 L N -1.456 119.628 121.223 -0.231 0.000 2.017 86 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 86 L C 2.521 179.289 176.870 -0.170 0.000 1.073 86 L CA 1.395 56.133 54.840 -0.170 0.000 0.745 86 L CB -0.669 41.273 42.059 -0.196 0.000 0.894 86 L HN 0.294 nan 8.230 nan 0.000 0.432 87 L N -0.388 120.718 121.223 -0.195 0.000 2.042 87 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 87 L C 2.701 179.275 176.870 -0.494 0.000 1.076 87 L CA 1.458 56.180 54.840 -0.197 0.000 0.749 87 L CB -0.554 41.519 42.059 0.023 0.000 0.893 87 L HN 0.342 nan 8.230 nan 0.000 0.432 88 E N 0.279 120.289 120.200 -0.317 0.000 2.077 88 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 88 E C 2.056 178.470 176.600 -0.310 0.000 0.989 88 E CA 1.511 57.708 56.400 -0.339 0.000 0.800 88 E CB 0.122 29.892 29.700 0.118 0.000 0.746 88 E HN 0.382 nan 8.360 nan 0.000 0.452 89 E N -0.477 119.643 120.200 -0.134 0.000 2.110 89 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 89 E C -0.180 176.499 176.600 0.131 0.000 0.988 89 E CA 1.053 57.458 56.400 0.008 0.000 0.804 89 E CB -0.108 29.586 29.700 -0.010 0.000 0.745 89 E HN 0.421 nan 8.360 nan 0.000 0.458 98 F N 1.475 121.427 119.950 0.004 0.000 2.234 98 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 98 F C 2.489 178.279 175.800 -0.017 0.000 1.087 98 F CA 0.896 58.889 58.000 -0.011 0.000 1.340 98 F CB -0.247 38.747 39.000 -0.011 0.000 1.031 98 F HN 0.277 nan 8.300 nan 0.000 0.500 99 K N 0.504 120.990 120.400 0.144 0.000 2.097 99 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 99 K C 2.279 178.907 176.600 0.046 0.000 1.049 99 K CA 1.184 57.518 56.287 0.078 0.000 0.933 99 K CB -0.277 32.253 32.500 0.049 0.000 0.717 99 K HN 0.172 nan 8.250 nan 0.000 0.442 100 A N 1.114 123.955 122.820 0.034 0.000 1.877 100 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 100 A C 2.069 179.667 177.584 0.024 0.000 1.186 100 A CA 1.599 53.648 52.037 0.020 0.000 0.620 100 A CB -0.571 18.436 19.000 0.011 0.000 0.822 100 A HN 0.336 nan 8.150 nan 0.000 0.443 101 I N -0.309 120.286 120.570 0.042 0.000 2.202 101 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 101 I C 2.983 179.104 176.117 0.006 0.000 1.091 101 I CA 0.969 62.286 61.300 0.028 0.000 1.368 101 I CB -0.434 37.594 38.000 0.046 0.000 1.058 101 I HN 0.340 nan 8.210 nan 0.000 0.410 102 A N 0.669 123.499 122.820 0.016 0.000 1.883 102 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 102 A C 2.397 179.952 177.584 -0.050 0.000 1.186 102 A CA 2.642 54.666 52.037 -0.021 0.000 0.624 102 A CB -1.253 17.747 19.000 -0.002 0.000 0.822 102 A HN 0.404 nan 8.150 nan 0.000 0.444 103 T N -0.028 114.515 114.554 -0.019 0.000 2.759 103 T HA -0.142 4.207 4.350 -0.000 0.000 0.269 103 T C 1.808 176.491 174.700 -0.029 0.000 1.042 103 T CA 1.542 63.630 62.100 -0.020 0.000 1.140 103 T CB -0.246 68.621 68.868 -0.000 0.000 0.864 103 T HN 0.487 nan 8.240 nan 0.000 0.455 104 E N 0.592 120.780 120.200 -0.019 0.000 2.072 104 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 104 E C 2.526 179.111 176.600 -0.025 0.000 0.985 104 E CA 0.673 57.067 56.400 -0.009 0.000 0.801 104 E CB -0.499 29.204 29.700 0.005 0.000 0.750 104 E HN 0.330 nan 8.360 nan 0.000 0.452 105 V N 1.907 121.784 119.914 -0.060 0.000 2.295 105 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 105 V C 2.242 178.137 176.094 -0.331 0.000 1.049 105 V CA 1.958 64.199 62.300 -0.098 0.000 1.024 105 V CB -0.710 31.070 31.823 -0.072 0.000 0.648 105 V HN 0.239 nan 8.190 nan 0.000 0.447 106 N N 0.543 119.001 118.700 -0.403 0.000 2.272 106 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 106 N C 1.477 176.955 175.510 -0.054 0.000 1.014 106 N CA 1.394 54.217 53.050 -0.379 0.000 0.870 106 N CB -0.231 38.178 38.487 -0.130 0.000 0.975 106 N HN 0.468 nan 8.380 nan 0.000 0.433 107 A N -0.468 122.337 122.820 -0.026 0.000 2.208 107 A HA 0.184 4.504 4.320 -0.000 0.000 0.209 107 A C 0.419 178.048 177.584 0.075 0.000 1.161 107 A CA -0.098 51.963 52.037 0.039 0.000 0.782 107 A CB -0.040 18.976 19.000 0.028 0.000 0.816 107 A HN 0.071 nan 8.150 nan 0.000 0.477 108 V N 1.192 121.164 119.914 0.096 0.000 2.529 108 V HA 0.010 4.130 4.120 -0.000 0.000 0.292 108 V C 1.494 177.698 176.094 0.184 0.000 1.028 108 V CA 0.587 62.985 62.300 0.163 0.000 1.074 108 V CB 0.968 32.951 31.823 0.267 0.000 0.958 108 V HN 0.520 nan 8.190 nan 0.000 0.481 109 S N 3.692 119.479 115.700 0.145 0.000 2.370 109 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 109 S C 1.805 176.476 174.600 0.118 0.000 1.033 109 S CA 1.319 59.588 58.200 0.115 0.000 1.011 109 S CB -0.126 63.125 63.200 0.085 0.000 0.852 109 S HN 0.642 nan 8.310 nan 0.000 0.457 110 V N 1.275 121.276 119.914 0.146 0.000 2.913 110 V HA -0.107 4.013 4.120 -0.000 0.000 0.260 110 V C 1.739 177.880 176.094 0.078 0.000 1.098 110 V CA 1.171 63.546 62.300 0.124 0.000 1.121 110 V CB -0.891 31.033 31.823 0.168 0.000 0.714 110 V HN 0.453 nan 8.190 nan 0.000 0.487 111 F N 1.265 121.158 119.950 -0.096 0.000 2.171 111 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 111 F C 2.494 178.205 175.800 -0.148 0.000 1.090 111 F CA 1.605 59.407 58.000 -0.330 0.000 1.293 111 F CB -0.132 38.667 39.000 -0.335 0.000 1.013 111 F HN 0.139 nan 8.300 nan 0.000 0.486 112 Q N 0.348 120.108 119.800 -0.066 0.000 2.096 112 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 112 Q C 1.894 177.790 176.000 -0.173 0.000 0.982 112 Q CA 1.774 57.498 55.803 -0.131 0.000 0.850 112 Q CB -0.870 27.855 28.738 -0.021 0.000 0.901 112 Q HN 0.459 nan 8.270 nan 0.000 0.422 113 D N -0.168 120.171 120.400 -0.102 0.000 2.178 113 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 113 D C 1.502 177.737 176.300 -0.109 0.000 0.980 113 D CA 0.493 54.444 54.000 -0.082 0.000 0.842 113 D CB -0.325 40.462 40.800 -0.021 0.000 0.948 113 D HN 0.165 nan 8.370 nan 0.000 0.472 114 F N 0.759 120.486 119.950 -0.373 0.000 2.546 114 F HA -0.088 4.439 4.527 0.000 0.000 0.298 114 F C 1.720 177.222 175.800 -0.498 0.000 1.120 114 F CA 0.383 58.113 58.000 -0.449 0.000 1.456 114 F CB -0.003 38.603 39.000 -0.657 0.000 1.088 114 F HN -0.058 nan 8.300 nan 0.000 0.572 115 C N 0.244 119.205 119.300 -0.565 0.000 2.791 115 C HA 0.169 4.629 4.460 -0.000 0.000 0.270 115 C C 1.242 176.006 174.990 -0.377 0.000 1.257 115 C CA -0.457 58.222 59.018 -0.566 0.000 1.699 115 C CB -1.476 25.958 27.740 -0.509 0.000 1.904 115 C HN 0.137 nan 8.230 nan 0.000 0.603 116 K N 1.545 121.763 120.400 -0.304 0.000 2.140 116 K HA 0.244 4.564 4.320 -0.000 0.000 0.237 116 K C 0.228 176.693 176.600 -0.225 0.000 1.045 116 K CA -0.242 55.916 56.287 -0.215 0.000 0.896 116 K CB 0.498 32.904 32.500 -0.156 0.000 1.122 116 K HN 0.258 nan 8.250 nan 0.000 0.503 117 E N 1.989 122.091 120.200 -0.164 0.000 2.437 117 E HA -0.101 4.249 4.350 -0.000 0.000 0.263 117 E C -0.236 176.238 176.600 -0.210 0.000 1.030 117 E CA -0.183 56.124 56.400 -0.156 0.000 0.934 117 E CB 0.568 30.215 29.700 -0.087 0.000 0.943 117 E HN 0.377 nan 8.360 nan 0.000 0.444 118 E N 3.745 123.782 120.200 -0.271 0.000 2.345 118 E HA 0.127 4.477 4.350 -0.000 0.000 0.259 118 E C -0.678 175.549 176.600 -0.622 0.000 1.117 118 E CA -0.249 55.921 56.400 -0.384 0.000 0.913 118 E CB 0.771 30.245 29.700 -0.377 0.000 1.057 118 E HN 0.530 nan 8.360 nan 0.000 0.432 119 E N 0.580 120.424 120.200 -0.594 0.000 2.227 119 E HA 0.299 4.649 4.350 -0.000 0.000 0.268 119 E C -1.098 175.004 176.600 -0.831 0.000 0.990 119 E CA -0.766 55.255 56.400 -0.630 0.000 0.856 119 E CB 0.935 30.459 29.700 -0.293 0.000 1.159 119 E HN 0.406 nan 8.360 nan 0.000 0.401 120 Y N 1.436 121.626 120.300 -0.184 0.000 2.478 120 Y HA 0.267 4.817 4.550 -0.001 0.000 0.329 120 Y C -1.957 173.747 175.900 -0.328 0.000 0.967 120 Y CA -2.441 55.510 58.100 -0.249 0.000 1.255 120 Y CB 0.383 38.742 38.460 -0.169 0.000 1.103 120 Y HN 0.326 nan 8.280 nan 0.000 0.497 121 P HA 0.277 nan 4.420 nan 0.000 0.276 121 P C -0.872 176.149 177.300 -0.465 0.000 1.252 121 P CA -0.379 62.392 63.100 -0.549 0.000 0.802 121 P CB 1.644 32.763 31.700 -0.969 0.000 1.035 122 N N -1.299 117.328 118.700 -0.122 0.000 3.038 122 N HA 0.162 4.902 4.740 -0.000 0.000 0.307 122 N C 0.618 176.318 175.510 0.316 0.000 1.441 122 N CA -0.682 52.449 53.050 0.136 0.000 0.772 122 N CB 0.202 38.739 38.487 0.083 0.000 1.651 122 N HN 0.126 nan 8.380 nan 0.000 0.593 123 E N -0.568 119.806 120.200 0.290 0.000 2.265 123 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 123 E C 1.624 178.323 176.600 0.165 0.000 0.996 123 E CA 1.215 57.764 56.400 0.247 0.000 0.832 123 E CB -0.768 29.034 29.700 0.169 0.000 0.756 123 E HN 0.822 nan 8.360 nan 0.000 0.491 124 G N 1.456 110.337 108.800 0.135 0.000 2.479 124 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 124 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 124 G C 1.030 175.986 174.900 0.093 0.000 1.115 124 G CA 0.673 45.835 45.100 0.104 0.000 0.757 124 G HN 0.154 nan 8.290 nan 0.000 0.560 125 D N -0.150 120.308 120.400 0.097 0.000 2.360 125 D HA 0.122 4.762 4.640 -0.000 0.000 0.210 125 D C 2.394 178.697 176.300 0.006 0.000 1.047 125 D CA -0.213 53.823 54.000 0.060 0.000 0.854 125 D CB 0.298 41.130 40.800 0.052 0.000 0.936 125 D HN 0.358 nan 8.370 nan 0.000 0.514 126 I N 0.199 120.743 120.570 -0.043 0.000 2.179 126 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 126 I C 1.921 177.786 176.117 -0.420 0.000 1.088 126 I CA 1.208 62.301 61.300 -0.344 0.000 1.357 126 I CB -0.294 37.468 38.000 -0.397 0.000 1.051 126 I HN -0.018 nan 8.210 nan 0.000 0.409 127 Y N 0.908 121.171 120.300 -0.060 0.000 2.293 127 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 127 Y C 2.605 178.467 175.900 -0.065 0.000 1.137 127 Y CA 1.193 59.262 58.100 -0.052 0.000 1.202 127 Y CB -1.082 37.377 38.460 -0.003 0.000 0.990 127 Y HN 0.113 nan 8.280 nan 0.000 0.537 128 G N 0.190 109.015 108.800 0.042 0.000 2.418 128 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 128 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 128 G C 1.717 176.590 174.900 -0.046 0.000 1.158 128 G CA 1.154 46.260 45.100 0.009 0.000 0.771 128 G HN 0.384 nan 8.290 nan 0.000 0.545 129 I N 0.395 120.896 120.570 -0.114 0.000 2.127 129 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 129 I C 2.759 178.766 176.117 -0.182 0.000 1.075 129 I CA 0.819 62.021 61.300 -0.164 0.000 1.334 129 I CB -0.228 37.613 38.000 -0.264 0.000 1.040 129 I HN 0.127 nan 8.210 nan 0.000 0.405 130 L N 0.415 121.485 121.223 -0.255 0.000 2.079 130 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 130 L C 2.446 179.280 176.870 -0.060 0.000 1.081 130 L CA 1.599 56.339 54.840 -0.166 0.000 0.752 130 L CB -0.878 41.094 42.059 -0.144 0.000 0.896 130 L HN 0.458 nan 8.230 nan 0.000 0.433 131 N N 0.023 118.709 118.700 -0.023 0.000 2.120 131 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 131 N C 1.346 176.846 175.510 -0.016 0.000 1.024 131 N CA 1.661 54.707 53.050 -0.005 0.000 0.852 131 N CB 0.053 38.547 38.487 0.011 0.000 1.003 131 N HN 0.275 nan 8.380 nan 0.000 0.424 132 D N 0.881 121.268 120.400 -0.022 0.000 2.144 132 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 132 D C 2.038 178.334 176.300 -0.007 0.000 0.984 132 D CA 0.642 54.633 54.000 -0.015 0.000 0.834 132 D CB -0.190 40.598 40.800 -0.020 0.000 0.955 132 D HN 0.407 nan 8.370 nan 0.000 0.465 133 I N 0.698 121.260 120.570 -0.012 0.000 2.286 133 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 133 I C 2.388 178.504 176.117 -0.002 0.000 1.115 133 I CA 0.977 62.282 61.300 0.009 0.000 1.392 133 I CB -0.195 37.813 38.000 0.013 0.000 1.065 133 I HN 0.021 nan 8.210 nan 0.000 0.418 134 E N 1.129 121.317 120.200 -0.020 0.000 2.077 134 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 134 E C 2.254 178.855 176.600 0.000 0.000 0.989 134 E CA 1.040 57.426 56.400 -0.024 0.000 0.800 134 E CB 0.144 29.823 29.700 -0.037 0.000 0.746 134 E HN 0.223 nan 8.360 nan 0.000 0.452 135 L N 1.126 122.351 121.223 0.003 0.000 2.043 135 L HA -0.216 4.123 4.340 -0.000 0.000 0.212 135 L C 2.323 179.204 176.870 0.018 0.000 1.075 135 L CA 1.552 56.406 54.840 0.024 0.000 0.752 135 L CB -0.964 41.103 42.059 0.014 0.000 0.891 135 L HN 0.335 nan 8.230 nan 0.000 0.432 136 I N -1.170 119.401 120.570 0.001 0.000 2.252 136 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 136 I C 2.452 178.540 176.117 -0.048 0.000 1.102 136 I CA 1.047 62.330 61.300 -0.028 0.000 1.385 136 I CB -0.172 37.840 38.000 0.021 0.000 1.064 136 I HN 0.157 nan 8.210 nan 0.000 0.414 137 I N 0.199 120.764 120.570 -0.009 0.000 2.179 137 I HA -0.352 3.817 4.170 -0.000 0.000 0.242 137 I C 2.705 178.775 176.117 -0.078 0.000 1.088 137 I CA 1.614 62.903 61.300 -0.019 0.000 1.357 137 I CB -0.515 37.470 38.000 -0.025 0.000 1.051 137 I HN 0.287 nan 8.210 nan 0.000 0.409 138 H N 1.205 120.197 119.070 -0.130 0.000 2.321 138 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 138 H C 2.247 177.480 175.328 -0.159 0.000 1.087 138 H CA 2.011 57.979 56.048 -0.133 0.000 1.319 138 H CB 0.010 29.720 29.762 -0.087 0.000 1.379 138 H HN 0.099 nan 8.280 nan 0.000 0.501 139 K N -0.489 119.773 120.400 -0.229 0.000 2.002 139 K HA -0.115 4.204 4.320 -0.000 0.000 0.209 139 K C 2.089 178.308 176.600 -0.635 0.000 1.048 139 K CA 1.651 57.700 56.287 -0.397 0.000 0.930 139 K CB -0.375 31.904 32.500 -0.369 0.000 0.714 139 K HN 0.381 nan 8.250 nan 0.000 0.438 140 C N 0.914 119.875 119.300 -0.565 0.000 2.481 140 C HA 0.026 4.486 4.460 -0.000 0.000 0.275 140 C C 2.624 177.536 174.990 -0.130 0.000 1.419 140 C CA 0.870 59.587 59.018 -0.501 0.000 1.773 140 C CB -0.753 26.853 27.740 -0.223 0.000 1.862 140 C HN 0.625 nan 8.230 nan 0.000 0.530 141 S N 0.190 115.759 115.700 -0.217 0.000 2.562 141 S HA 0.223 4.693 4.470 -0.000 0.000 0.221 141 S C 0.909 175.281 174.600 -0.381 0.000 0.975 141 S CA 0.538 58.542 58.200 -0.325 0.000 0.918 141 S CB -0.071 62.773 63.200 -0.593 0.000 0.772 141 S HN 0.569 nan 8.310 nan 0.000 0.531 142 G N 0.152 108.742 108.800 -0.350 0.000 2.642 142 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 142 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 142 G C -1.119 173.599 174.900 -0.303 0.000 1.345 142 G CA -0.997 43.931 45.100 -0.287 0.000 1.043 142 G HN 0.270 nan 8.290 nan 0.000 0.528 143 F N -1.472 118.574 119.950 0.159 0.000 2.532 143 F HA 0.564 5.091 4.527 -0.000 0.000 0.321 143 F C 0.899 176.735 175.800 0.059 0.000 1.089 143 F CA 0.263 58.332 58.000 0.115 0.000 0.926 143 F CB 2.433 41.460 39.000 0.045 0.000 1.168 143 F HN 0.905 nan 8.300 nan 0.000 0.459 144 G N 1.850 110.686 108.800 0.059 0.000 2.136 144 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 144 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 144 G C -0.030 174.851 174.900 -0.030 0.000 0.989 144 G CA 0.032 45.114 45.100 -0.031 0.000 0.682 144 G HN 0.702 nan 8.290 nan 0.000 0.522 145 F N -0.125 119.847 119.950 0.036 0.000 2.435 145 F HA 0.606 5.132 4.527 -0.000 0.000 0.316 145 F C 0.451 176.266 175.800 0.024 0.000 1.220 145 F CA -1.255 56.755 58.000 0.017 0.000 1.241 145 F CB 0.614 39.607 39.000 -0.011 0.000 1.234 145 F HN 0.071 nan 8.300 nan 0.000 0.569 146 N N 1.657 120.527 118.700 0.283 0.000 2.426 146 N HA 0.114 4.853 4.740 -0.000 0.000 0.275 146 N C 0.430 176.081 175.510 0.235 0.000 1.019 146 N CA -0.515 52.635 53.050 0.166 0.000 0.941 146 N CB 1.337 39.898 38.487 0.123 0.000 1.123 146 N HN 0.636 nan 8.380 nan 0.000 0.486 147 L N 4.329 125.644 121.223 0.154 0.000 2.131 147 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 147 L C 2.361 179.301 176.870 0.115 0.000 1.092 147 L CA 1.505 56.438 54.840 0.155 0.000 0.759 147 L CB -1.191 40.912 42.059 0.073 0.000 0.903 147 L HN 0.804 nan 8.230 nan 0.000 0.435 148 G N -1.235 107.624 108.800 0.098 0.000 2.402 148 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 148 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 148 G C 1.517 176.478 174.900 0.101 0.000 1.162 148 G CA 0.485 45.642 45.100 0.095 0.000 0.777 148 G HN 0.431 nan 8.290 nan 0.000 0.539 149 E N -0.253 120.009 120.200 0.103 0.000 2.077 149 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 149 E C 2.384 179.027 176.600 0.072 0.000 0.989 149 E CA 0.754 57.209 56.400 0.091 0.000 0.800 149 E CB -0.206 29.551 29.700 0.096 0.000 0.746 149 E HN 0.316 nan 8.360 nan 0.000 0.452 150 L N 1.251 122.521 121.223 0.079 0.000 2.013 150 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 150 L C 2.071 178.942 176.870 0.003 0.000 1.073 150 L CA 1.670 56.523 54.840 0.022 0.000 0.753 150 L CB -0.495 41.588 42.059 0.041 0.000 0.890 150 L HN 0.125 nan 8.230 nan 0.000 0.432 151 L N -1.463 119.760 121.223 0.000 0.000 2.017 151 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 151 L C 2.591 179.413 176.870 -0.080 0.000 1.073 151 L CA 1.458 56.234 54.840 -0.105 0.000 0.745 151 L CB -0.780 41.292 42.059 0.022 0.000 0.894 151 L HN 0.244 nan 8.230 nan 0.000 0.432 152 S N -0.763 114.996 115.700 0.099 0.000 2.359 152 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 152 S C 1.994 176.646 174.600 0.087 0.000 1.039 152 S CA 2.117 60.412 58.200 0.159 0.000 1.042 152 S CB -0.277 62.999 63.200 0.127 0.000 0.915 152 S HN 0.469 nan 8.310 nan 0.000 0.439 153 T N 0.362 114.943 114.554 0.044 0.000 2.746 153 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 153 T C 1.521 176.216 174.700 -0.008 0.000 1.039 153 T CA 1.538 63.651 62.100 0.023 0.000 1.142 153 T CB -0.478 68.403 68.868 0.021 0.000 0.866 153 T HN 0.554 nan 8.240 nan 0.000 0.444 154 Y N 1.235 121.436 120.300 -0.166 0.000 2.145 154 Y HA -0.163 4.386 4.550 -0.000 0.000 0.286 154 Y C 1.817 177.545 175.900 -0.288 0.000 1.145 154 Y CA 1.238 59.192 58.100 -0.243 0.000 1.148 154 Y CB -0.567 37.690 38.460 -0.338 0.000 0.981 154 Y HN 0.148 nan 8.280 nan 0.000 0.507 155 F N -0.068 119.743 119.950 -0.231 0.000 2.171 155 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 155 F C 2.517 178.103 175.800 -0.358 0.000 1.090 155 F CA 1.758 59.432 58.000 -0.543 0.000 1.293 155 F CB -1.410 37.348 39.000 -0.402 0.000 1.013 155 F HN -0.039 nan 8.300 nan 0.000 0.486 156 T N 0.920 115.465 114.554 -0.014 0.000 2.684 156 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 156 T C 2.069 176.729 174.700 -0.067 0.000 1.036 156 T CA 1.553 63.644 62.100 -0.014 0.000 1.148 156 T CB -0.702 68.172 68.868 0.010 0.000 0.863 156 T HN 0.160 nan 8.240 nan 0.000 0.436 157 L N 1.481 122.630 121.223 -0.123 0.000 2.012 157 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 157 L C 2.607 179.389 176.870 -0.148 0.000 1.073 157 L CA 2.114 56.879 54.840 -0.126 0.000 0.748 157 L CB -1.062 40.916 42.059 -0.136 0.000 0.891 157 L HN 0.229 nan 8.230 nan 0.000 0.431 158 A N -0.303 122.329 122.820 -0.314 0.000 1.902 158 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 158 A C 2.278 179.873 177.584 0.018 0.000 1.181 158 A CA 2.152 54.063 52.037 -0.210 0.000 0.623 158 A CB -0.939 17.800 19.000 -0.435 0.000 0.818 158 A HN 0.550 nan 8.150 nan 0.000 0.443 159 I N -0.533 120.062 120.570 0.041 0.000 2.226 159 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 159 I C 2.459 178.556 176.117 -0.034 0.000 1.100 159 I CA 1.601 62.933 61.300 0.053 0.000 1.374 159 I CB -0.282 37.755 38.000 0.063 0.000 1.057 159 I HN 0.288 nan 8.210 nan 0.000 0.413 160 K N -0.006 120.374 120.400 -0.034 0.000 2.103 160 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 160 K C 1.925 178.492 176.600 -0.056 0.000 1.048 160 K CA 1.417 57.677 56.287 -0.045 0.000 0.930 160 K CB -0.268 32.219 32.500 -0.023 0.000 0.716 160 K HN 0.392 nan 8.250 nan 0.000 0.444 161 C N 0.218 119.523 119.300 0.008 0.000 2.576 161 C HA 0.162 4.622 4.460 -0.000 0.000 0.267 161 C C 1.323 176.292 174.990 -0.035 0.000 1.364 161 C CA 0.363 59.438 59.018 0.095 0.000 1.723 161 C CB -0.972 26.906 27.740 0.229 0.000 1.778 161 C HN 0.778 nan 8.230 nan 0.000 0.572 162 G N 0.350 109.075 108.800 -0.126 0.000 2.130 162 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 162 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 162 G C -0.322 174.492 174.900 -0.143 0.000 0.999 162 G CA -0.199 44.773 45.100 -0.214 0.000 0.686 162 G HN 0.407 nan 8.290 nan 0.000 0.515 163 L N 0.797 121.994 121.223 -0.045 0.000 2.358 163 L HA 0.804 5.144 4.340 -0.000 0.000 0.268 163 L C 0.433 177.211 176.870 -0.154 0.000 1.032 163 L CA -0.690 54.133 54.840 -0.027 0.000 0.805 163 L CB 1.430 43.569 42.059 0.135 0.000 1.253 163 L HN 0.498 nan 8.230 nan 0.000 0.452 164 N N 0.101 118.552 118.700 -0.415 0.000 3.102 164 N HA 0.253 4.992 4.740 -0.000 0.000 0.299 164 N C 0.160 174.952 175.510 -1.196 0.000 1.482 164 N CA -0.840 51.611 53.050 -0.998 0.000 0.785 164 N CB 0.227 38.344 38.487 -0.617 0.000 1.680 164 N HN 0.377 nan 8.380 nan 0.000 0.594 165 L N 0.232 120.639 121.223 -1.360 0.000 2.042 165 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 165 L C 2.208 178.935 176.870 -0.240 0.000 1.076 165 L CA 1.982 56.419 54.840 -0.672 0.000 0.749 165 L CB -0.748 41.000 42.059 -0.518 0.000 0.893 165 L HN 0.872 nan 8.230 nan 0.000 0.432 166 E N -0.395 119.673 120.200 -0.219 0.000 2.058 166 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 166 E C 2.237 178.838 176.600 0.002 0.000 0.997 166 E CA 1.943 58.314 56.400 -0.050 0.000 0.801 166 E CB -0.241 29.414 29.700 -0.076 0.000 0.746 166 E HN 0.633 nan 8.360 nan 0.000 0.450 167 I N 0.607 121.135 120.570 -0.069 0.000 2.252 167 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 167 I C 2.530 178.683 176.117 0.059 0.000 1.102 167 I CA 0.435 61.725 61.300 -0.016 0.000 1.385 167 I CB -0.176 37.793 38.000 -0.052 0.000 1.064 167 I HN 0.235 nan 8.210 nan 0.000 0.414 168 L N 0.008 121.271 121.223 0.067 0.000 2.017 168 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 168 L C 2.495 179.530 176.870 0.275 0.000 1.073 168 L CA 1.972 56.916 54.840 0.173 0.000 0.745 168 L CB -0.840 41.328 42.059 0.181 0.000 0.894 168 L HN 0.218 nan 8.230 nan 0.000 0.432 169 Y N 0.561 120.916 120.300 0.091 0.000 2.163 169 Y HA -0.237 4.313 4.550 -0.001 0.000 0.288 169 Y C 2.677 178.681 175.900 0.173 0.000 1.136 169 Y CA 2.163 60.350 58.100 0.144 0.000 1.147 169 Y CB -0.441 38.067 38.460 0.080 0.000 0.987 169 Y HN 0.274 nan 8.280 nan 0.000 0.509 170 K N -0.900 119.530 120.400 0.050 0.000 2.032 170 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 170 K C 1.859 178.455 176.600 -0.006 0.000 1.048 170 K CA 2.110 58.356 56.287 -0.068 0.000 0.927 170 K CB -0.247 32.237 32.500 -0.026 0.000 0.712 170 K HN 0.321 nan 8.250 nan 0.000 0.441 171 T N 0.010 114.609 114.554 0.075 0.000 2.857 171 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 171 T C 1.431 176.202 174.700 0.117 0.000 1.048 171 T CA 1.165 63.312 62.100 0.078 0.000 1.139 171 T CB -0.395 68.536 68.868 0.105 0.000 0.874 171 T HN 0.356 nan 8.240 nan 0.000 0.455 172 Y N 1.831 122.204 120.300 0.122 0.000 2.114 172 Y HA -0.128 4.422 4.550 -0.001 0.000 0.284 172 Y C 2.020 177.980 175.900 0.100 0.000 1.143 172 Y CA 1.024 59.231 58.100 0.178 0.000 1.135 172 Y CB -0.512 38.099 38.460 0.250 0.000 0.980 172 Y HN 0.125 nan 8.280 nan 0.000 0.499 173 I N 0.108 120.737 120.570 0.099 0.000 2.151 173 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 173 I C 2.663 178.687 176.117 -0.156 0.000 1.080 173 I CA 1.682 62.975 61.300 -0.011 0.000 1.339 173 I CB -1.044 36.912 38.000 -0.073 0.000 1.039 173 I HN 0.443 nan 8.210 nan 0.000 0.409 174 G N 0.525 109.240 108.800 -0.141 0.000 2.421 174 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.216 174 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.216 174 G C 1.661 176.433 174.900 -0.214 0.000 1.171 174 G CA 0.955 45.945 45.100 -0.184 0.000 0.775 174 G HN 0.195 nan 8.290 nan 0.000 0.543 175 K N 1.156 121.453 120.400 -0.171 0.000 2.148 175 K HA -0.019 4.300 4.320 -0.000 0.000 0.204 175 K C 2.145 178.614 176.600 -0.218 0.000 1.050 175 K CA 1.172 57.345 56.287 -0.191 0.000 0.942 175 K CB -0.557 31.857 32.500 -0.143 0.000 0.724 175 K HN 0.295 nan 8.250 nan 0.000 0.446 176 N N 0.317 118.888 118.700 -0.215 0.000 2.069 176 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 176 N C 1.569 176.997 175.510 -0.136 0.000 1.031 176 N CA 1.789 54.765 53.050 -0.123 0.000 0.852 176 N CB -0.049 38.285 38.487 -0.255 0.000 1.018 176 N HN 0.068 nan 8.380 nan 0.000 0.423 177 V N 1.794 121.485 119.914 -0.372 0.000 2.252 177 V HA -0.236 3.883 4.120 -0.000 0.000 0.249 177 V C 2.609 178.590 176.094 -0.188 0.000 1.056 177 V CA 1.528 63.529 62.300 -0.499 0.000 1.022 177 V CB -0.760 30.632 31.823 -0.719 0.000 0.641 177 V HN 0.292 nan 8.190 nan 0.000 0.445 178 L N 0.859 121.949 121.223 -0.220 0.000 2.079 178 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 178 L C 2.189 178.959 176.870 -0.168 0.000 1.081 178 L CA 1.935 56.669 54.840 -0.178 0.000 0.752 178 L CB -1.029 40.898 42.059 -0.221 0.000 0.896 178 L HN 0.315 nan 8.230 nan 0.000 0.433 179 N N -0.126 118.449 118.700 -0.209 0.000 2.120 179 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 179 N C 1.892 177.307 175.510 -0.158 0.000 1.024 179 N CA 1.696 54.595 53.050 -0.251 0.000 0.852 179 N CB -0.218 38.126 38.487 -0.239 0.000 1.003 179 N HN 0.345 nan 8.380 nan 0.000 0.424 180 I N 0.389 120.956 120.570 -0.005 0.000 2.179 180 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 180 I C 2.139 178.335 176.117 0.130 0.000 1.088 180 I CA 0.800 62.170 61.300 0.117 0.000 1.357 180 I CB -0.917 37.273 38.000 0.317 0.000 1.051 180 I HN 0.001 nan 8.210 nan 0.000 0.409 181 F N 2.264 122.203 119.950 -0.018 0.000 2.091 181 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 181 F C 2.804 178.454 175.800 -0.250 0.000 1.103 181 F CA 1.788 59.684 58.000 -0.175 0.000 1.228 181 F CB -0.330 38.404 39.000 -0.445 0.000 0.984 181 F HN -0.075 nan 8.300 nan 0.000 0.477 182 R N -0.271 120.009 120.500 -0.367 0.000 2.083 182 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 182 R C 2.242 178.221 176.300 -0.536 0.000 1.137 182 R CA 1.675 57.267 56.100 -0.846 0.000 0.951 182 R CB -0.581 28.934 30.300 -1.309 0.000 0.851 182 R HN 0.344 nan 8.270 nan 0.000 0.434 183 Q N 0.284 119.893 119.800 -0.318 0.000 2.181 183 Q HA -0.104 4.235 4.340 -0.000 0.000 0.205 183 Q C 1.304 177.245 176.000 -0.099 0.000 0.980 183 Q CA 1.158 56.882 55.803 -0.132 0.000 0.862 183 Q CB -0.241 28.456 28.738 -0.068 0.000 0.905 183 Q HN 0.334 nan 8.270 nan 0.000 0.429 184 N N 0.571 119.184 118.700 -0.144 0.000 2.467 184 N HA -0.019 4.720 4.740 -0.000 0.000 0.184 184 N C 0.211 175.632 175.510 -0.149 0.000 1.106 184 N CA 0.304 53.291 53.050 -0.104 0.000 0.892 184 N CB 0.249 38.713 38.487 -0.038 0.000 0.969 184 N HN 0.223 nan 8.380 nan 0.000 0.454 185 N N -0.508 118.069 118.700 -0.205 0.000 2.451 185 N HA 0.155 4.895 4.740 -0.000 0.000 0.271 185 N C 0.189 175.784 175.510 0.140 0.000 1.410 185 N CA 0.166 53.161 53.050 -0.091 0.000 0.884 185 N CB 1.406 39.690 38.487 -0.338 0.000 1.332 185 N HN 0.122 nan 8.380 nan 0.000 0.498 186 G N 0.858 109.710 108.800 0.087 0.000 2.142 186 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.225 186 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.225 186 G C 0.490 175.502 174.900 0.187 0.000 1.015 186 G CA -0.024 45.163 45.100 0.145 0.000 0.716 186 G HN 0.406 nan 8.290 nan 0.000 0.508 187 Y N 0.537 120.795 120.300 -0.071 0.000 2.200 187 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 187 Y C 2.699 178.587 175.900 -0.020 0.000 1.137 187 Y CA 2.366 60.407 58.100 -0.097 0.000 1.163 187 Y CB -0.059 38.239 38.460 -0.269 0.000 0.988 187 Y HN 0.375 nan 8.280 nan 0.000 0.518 188 K N -0.281 120.169 120.400 0.084 0.000 2.057 188 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 188 K C 1.439 178.042 176.600 0.005 0.000 1.050 188 K CA 1.562 57.864 56.287 0.025 0.000 0.935 188 K CB -0.293 32.234 32.500 0.044 0.000 0.715 188 K HN 0.437 nan 8.250 nan 0.000 0.439 189 D N -1.058 119.360 120.400 0.030 0.000 2.349 189 D HA -0.001 4.638 4.640 -0.000 0.000 0.224 189 D C 0.992 177.306 176.300 0.024 0.000 1.029 189 D CA 0.830 54.846 54.000 0.027 0.000 0.879 189 D CB 0.202 41.025 40.800 0.038 0.000 0.906 189 D HN 0.290 nan 8.370 nan 0.000 0.528 190 G N -0.051 108.760 108.800 0.019 0.000 2.159 190 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.256 190 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.256 190 G C 1.133 176.077 174.900 0.073 0.000 0.977 190 G CA 0.829 45.939 45.100 0.016 0.000 0.652 190 G HN 0.665 nan 8.290 nan 0.000 0.531 191 S N -1.412 114.356 115.700 0.113 0.000 2.458 191 S HA 0.237 4.707 4.470 -0.000 0.000 0.223 191 S C 1.140 175.868 174.600 0.213 0.000 1.019 191 S CA 0.544 58.822 58.200 0.130 0.000 0.937 191 S CB 0.038 63.304 63.200 0.111 0.000 0.788 191 S HN 1.000 nan 8.310 nan 0.000 0.511 192 Y N 3.627 124.013 120.300 0.144 0.000 2.805 192 Y HA 0.214 4.764 4.550 -0.001 0.000 0.337 192 Y C 0.136 176.203 175.900 0.278 0.000 1.252 192 Y CA 0.118 58.368 58.100 0.249 0.000 1.515 192 Y CB 0.446 39.086 38.460 0.300 0.000 1.305 192 Y HN -0.012 nan 8.280 nan 0.000 0.600 193 K N 6.596 126.891 120.400 -0.174 0.000 2.265 193 K HA 0.179 4.499 4.320 -0.000 0.000 0.267 193 K C 0.299 176.843 176.600 -0.094 0.000 0.994 193 K CA -0.519 55.744 56.287 -0.039 0.000 0.860 193 K CB 1.695 34.227 32.500 0.054 0.000 1.099 193 K HN 0.769 nan 8.250 nan 0.000 0.448 194 K N 0.645 121.094 120.400 0.081 0.000 2.305 194 K HA 0.043 4.363 4.320 -0.000 0.000 0.199 194 K C 0.019 176.608 176.600 -0.019 0.000 1.047 194 K CA 0.784 57.158 56.287 0.145 0.000 0.976 194 K CB 0.494 33.123 32.500 0.215 0.000 0.765 194 K HN 0.414 nan 8.250 nan 0.000 0.474 195 T N 0.991 115.607 114.554 0.104 0.000 2.770 195 T HA 0.243 4.593 4.350 -0.000 0.000 0.283 195 T C -1.165 173.724 174.700 0.315 0.000 0.988 195 T CA -0.558 61.579 62.100 0.063 0.000 0.957 195 T CB 0.730 69.627 68.868 0.048 0.000 0.930 195 T HN 0.067 nan 8.240 nan 0.000 0.443 196 W N 2.953 124.254 121.300 0.002 0.000 2.299 196 W HA 0.398 5.058 4.660 -0.001 0.000 0.319 196 W C 0.216 176.725 176.519 -0.017 0.000 1.008 196 W CA -1.727 55.617 57.345 -0.003 0.000 1.384 196 W CB -0.748 28.730 29.460 0.030 0.000 1.220 196 W HN 0.672 nan 8.180 nan 0.000 0.402 197 N N 1.666 120.466 118.700 0.167 0.000 2.705 197 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 197 N C 1.178 176.728 175.510 0.067 0.000 1.008 197 N CA 1.960 55.061 53.050 0.085 0.000 0.742 197 N CB -1.094 37.435 38.487 0.070 0.000 0.906 197 N HN 0.926 nan 8.380 nan 0.000 0.541 198 G N -1.251 107.584 108.800 0.058 0.000 2.212 198 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.266 198 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.266 198 G C -0.051 174.852 174.900 0.004 0.000 0.978 198 G CA 0.980 46.096 45.100 0.025 0.000 0.632 198 G HN 0.568 nan 8.290 nan 0.000 0.537 199 K N 1.179 121.583 120.400 0.007 0.000 2.235 199 K HA 0.517 4.837 4.320 -0.000 0.000 0.266 199 K C 0.014 176.523 176.600 -0.151 0.000 0.980 199 K CA -0.689 55.565 56.287 -0.055 0.000 0.849 199 K CB 1.871 34.347 32.500 -0.041 0.000 1.098 199 K HN 0.367 nan 8.250 nan 0.000 0.445 200 E N 2.260 122.355 120.200 -0.176 0.000 2.398 200 E HA -0.102 4.248 4.350 -0.000 0.000 0.263 200 E C 0.524 176.848 176.600 -0.461 0.000 1.046 200 E CA -0.108 56.138 56.400 -0.257 0.000 0.908 200 E CB 0.583 30.187 29.700 -0.160 0.000 0.963 200 E HN 0.657 nan 8.360 nan 0.000 0.431 201 D N 2.940 122.921 120.400 -0.699 0.000 2.158 201 D HA -0.272 4.368 4.640 -0.000 0.000 0.197 201 D C 0.923 176.899 176.300 -0.541 0.000 0.995 201 D CA 1.365 54.770 54.000 -0.992 0.000 0.846 201 D CB -0.217 40.034 40.800 -0.915 0.000 0.941 201 D HN 0.298 nan 8.370 nan 0.000 0.456 202 N N 0.378 118.883 118.700 -0.324 0.000 2.223 202 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 202 N C 1.701 177.090 175.510 -0.200 0.000 1.016 202 N CA 1.429 54.346 53.050 -0.223 0.000 0.863 202 N CB -0.154 38.242 38.487 -0.151 0.000 0.983 202 N HN 0.444 nan 8.380 nan 0.000 0.429 203 E N 0.881 120.958 120.200 -0.206 0.000 2.112 203 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 203 E C 1.873 178.378 176.600 -0.158 0.000 0.979 203 E CA 0.461 56.769 56.400 -0.154 0.000 0.814 203 E CB -0.092 29.532 29.700 -0.126 0.000 0.762 203 E HN -0.021 nan 8.360 nan 0.000 0.460 204 V N 1.024 120.803 119.914 -0.225 0.000 2.287 204 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 204 V C 2.453 178.456 176.094 -0.151 0.000 1.053 204 V CA 1.761 63.959 62.300 -0.171 0.000 1.027 204 V CB -0.721 30.973 31.823 -0.215 0.000 0.646 204 V HN 0.355 nan 8.190 nan 0.000 0.447 205 L N 0.953 122.051 121.223 -0.209 0.000 1.990 205 L HA -0.173 4.166 4.340 -0.000 0.000 0.213 205 L C 2.498 179.297 176.870 -0.119 0.000 1.072 205 L CA 2.538 57.276 54.840 -0.170 0.000 0.755 205 L CB -0.976 40.965 42.059 -0.196 0.000 0.889 205 L HN 0.231 nan 8.230 nan 0.000 0.432 206 A N -1.157 121.598 122.820 -0.108 0.000 1.917 206 A HA -0.310 4.009 4.320 -0.000 0.000 0.219 206 A C 2.189 179.738 177.584 -0.058 0.000 1.182 206 A CA 2.118 54.111 52.037 -0.073 0.000 0.633 206 A CB -0.703 18.257 19.000 -0.067 0.000 0.819 206 A HN 0.709 nan 8.150 nan 0.000 0.448 207 Q N -0.697 119.066 119.800 -0.061 0.000 2.050 207 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 207 Q C 2.091 178.067 176.000 -0.041 0.000 0.980 207 Q CA 1.626 57.403 55.803 -0.043 0.000 0.840 207 Q CB -0.346 28.369 28.738 -0.038 0.000 0.898 207 Q HN 0.753 nan 8.270 nan 0.000 0.424 208 I N 0.685 121.223 120.570 -0.053 0.000 2.264 208 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 208 I C 1.961 178.048 176.117 -0.050 0.000 1.111 208 I CA 1.029 62.298 61.300 -0.052 0.000 1.382 208 I CB -0.164 37.792 38.000 -0.072 0.000 1.060 208 I HN 0.219 nan 8.210 nan 0.000 0.418 209 L N 0.331 121.520 121.223 -0.057 0.000 2.549 209 L HA -0.137 4.203 4.340 -0.000 0.000 0.229 209 L C 1.997 178.848 176.870 -0.032 0.000 1.158 209 L CA 0.725 55.536 54.840 -0.049 0.000 0.842 209 L CB -0.488 41.540 42.059 -0.051 0.000 0.952 209 L HN 0.296 nan 8.230 nan 0.000 0.452 210 E N 0.437 120.620 120.200 -0.027 0.000 2.418 210 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 210 E C 0.739 177.330 176.600 -0.015 0.000 1.026 210 E CA 0.563 56.953 56.400 -0.017 0.000 0.862 210 E CB 0.175 29.866 29.700 -0.015 0.000 0.799 210 E HN 0.624 nan 8.360 nan 0.000 0.518 211 Q N -0.003 119.786 119.800 -0.018 0.000 2.318 211 Q HA 0.271 4.611 4.340 -0.000 0.000 0.371 211 Q C -0.869 175.123 176.000 -0.014 0.000 0.896 211 Q CA -0.271 55.524 55.803 -0.014 0.000 1.134 211 Q CB 0.382 29.113 28.738 -0.011 0.000 1.329 211 Q HN -0.041 nan 8.270 nan 0.000 0.413 212 E N 0.822 121.012 120.200 -0.017 0.000 2.228 212 E HA -0.202 4.148 4.350 -0.000 0.000 0.213 212 E C -1.099 175.494 176.600 -0.011 0.000 1.282 212 E CA 0.240 56.631 56.400 -0.015 0.000 0.707 212 E CB -0.768 28.928 29.700 -0.007 0.000 1.150 212 E HN 0.610 nan 8.360 nan 0.000 0.362 213 L N 0.494 121.706 121.223 -0.018 0.000 2.322 213 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 213 L C 0.661 177.531 176.870 -0.001 0.000 1.012 213 L CA -1.225 53.611 54.840 -0.007 0.000 0.815 213 L CB 0.966 43.018 42.059 -0.012 0.000 1.295 213 L HN 0.118 nan 8.230 nan 0.000 0.438 214 D N -0.285 120.132 120.400 0.029 0.000 2.387 214 D HA 0.016 4.655 4.640 -0.000 0.000 0.251 214 D C 0.884 177.248 176.300 0.107 0.000 1.141 214 D CA -0.389 53.652 54.000 0.069 0.000 0.987 214 D CB 0.777 41.628 40.800 0.084 0.000 1.116 214 D HN 0.416 nan 8.370 nan 0.000 0.491 215 F N 0.618 120.573 119.950 0.008 0.000 2.063 215 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 215 F C 1.697 177.536 175.800 0.065 0.000 1.105 215 F CA 2.270 60.287 58.000 0.029 0.000 1.215 215 F CB -0.124 38.891 39.000 0.024 0.000 0.972 215 F HN 0.287 nan 8.300 nan 0.000 0.483 216 D N -1.090 119.525 120.400 0.357 0.000 2.178 216 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 216 D C 2.282 178.688 176.300 0.176 0.000 0.974 216 D CA 1.752 55.911 54.000 0.265 0.000 0.841 216 D CB -0.634 40.267 40.800 0.167 0.000 0.953 216 D HN 0.309 nan 8.370 nan 0.000 0.478 217 T N 0.887 115.510 114.554 0.116 0.000 2.857 217 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 217 T C 2.239 176.966 174.700 0.045 0.000 1.048 217 T CA 0.329 62.474 62.100 0.074 0.000 1.139 217 T CB -0.044 68.852 68.868 0.048 0.000 0.874 217 T HN 0.138 nan 8.240 nan 0.000 0.455 218 I N 0.086 120.660 120.570 0.006 0.000 2.163 218 I HA -0.214 3.955 4.170 -0.000 0.000 0.243 218 I C 2.254 178.331 176.117 -0.068 0.000 1.085 218 I CA 1.539 62.798 61.300 -0.068 0.000 1.347 218 I CB -0.414 37.492 38.000 -0.156 0.000 1.044 218 I HN 0.180 nan 8.210 nan 0.000 0.408 219 Y N 1.913 122.139 120.300 -0.124 0.000 2.128 219 Y HA -0.289 4.260 4.550 -0.001 0.000 0.284 219 Y C 2.512 178.395 175.900 -0.029 0.000 1.154 219 Y CA 1.722 59.781 58.100 -0.068 0.000 1.149 219 Y CB -0.194 38.299 38.460 0.056 0.000 0.976 219 Y HN -0.000 nan 8.280 nan 0.000 0.505 220 K N -0.051 120.487 120.400 0.231 0.000 2.103 220 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 220 K C 2.048 178.667 176.600 0.031 0.000 1.048 220 K CA 1.835 58.215 56.287 0.156 0.000 0.930 220 K CB -0.132 32.443 32.500 0.125 0.000 0.716 220 K HN 0.334 nan 8.250 nan 0.000 0.444 221 K N 0.701 121.091 120.400 -0.018 0.000 2.057 221 K HA -0.060 4.259 4.320 -0.000 0.000 0.206 221 K C 2.164 178.704 176.600 -0.099 0.000 1.050 221 K CA 0.908 57.169 56.287 -0.042 0.000 0.935 221 K CB -0.088 32.389 32.500 -0.038 0.000 0.715 221 K HN 0.079 nan 8.250 nan 0.000 0.439 222 L N 0.894 121.978 121.223 -0.232 0.000 2.017 222 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 222 L C 2.583 179.130 176.870 -0.538 0.000 1.073 222 L CA 1.294 55.882 54.840 -0.419 0.000 0.745 222 L CB -0.339 41.186 42.059 -0.891 0.000 0.894 222 L HN 0.214 nan 8.230 nan 0.000 0.432 223 E N 0.441 120.397 120.200 -0.408 0.000 2.085 223 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 223 E C 2.067 178.664 176.600 -0.005 0.000 0.994 223 E CA 1.659 58.058 56.400 -0.002 0.000 0.801 223 E CB -0.020 29.809 29.700 0.215 0.000 0.743 223 E HN 0.386 nan 8.360 nan 0.000 0.453 224 E N -0.769 119.412 120.200 -0.032 0.000 2.077 224 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 224 E C 1.891 178.455 176.600 -0.060 0.000 0.989 224 E CA 1.447 57.832 56.400 -0.026 0.000 0.800 224 E CB -0.119 29.576 29.700 -0.008 0.000 0.746 224 E HN 0.419 nan 8.360 nan 0.000 0.452 225 C N 0.134 119.395 119.300 -0.065 0.000 2.466 225 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 225 C C 2.467 177.300 174.990 -0.260 0.000 1.288 225 C CA 0.424 59.426 59.018 -0.026 0.000 1.722 225 C CB -1.217 26.651 27.740 0.214 0.000 2.017 225 C HN 0.565 nan 8.230 nan 0.000 0.488 226 Y N 2.177 122.004 120.300 -0.788 0.000 2.224 226 Y HA -0.149 4.400 4.550 -0.001 0.000 0.289 226 Y C 2.287 177.857 175.900 -0.550 0.000 1.146 226 Y CA 1.506 58.908 58.100 -1.163 0.000 1.182 226 Y CB -0.499 37.448 38.460 -0.855 0.000 0.983 226 Y HN 0.291 nan 8.280 nan 0.000 0.524 227 K N -0.031 120.186 120.400 -0.306 0.000 2.360 227 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 227 K C 1.630 178.076 176.600 -0.257 0.000 1.046 227 K CA 1.393 57.525 56.287 -0.260 0.000 0.945 227 K CB -0.084 32.351 32.500 -0.109 0.000 0.750 227 K HN 0.344 nan 8.250 nan 0.000 0.464 228 K N 0.176 120.432 120.400 -0.241 0.000 2.426 228 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 228 K C 0.714 177.203 176.600 -0.186 0.000 1.028 228 K CA -0.144 56.046 56.287 -0.161 0.000 1.047 228 K CB 0.504 32.953 32.500 -0.085 0.000 0.821 228 K HN 0.064 nan 8.250 nan 0.000 0.513 229 A N 0.000 122.622 122.820 -0.330 0.000 2.254 229 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 229 A CA 0.000 51.865 52.037 -0.286 0.000 0.836 229 A CB 0.000 18.714 19.000 -0.477 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486