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 1ppv_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.580 176.600 -0.033 0.000 1.382 4 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 4 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 5 H N 0.429 119.480 119.070 -0.033 0.000 2.959 5 H HA 0.771 5.327 4.556 -0.000 0.000 0.296 5 H C -0.760 174.514 175.328 -0.091 0.000 1.421 5 H CA -0.536 55.472 56.048 -0.066 0.000 1.206 5 H CB 1.243 30.976 29.762 -0.048 0.000 1.891 5 H HN 0.309 nan 8.280 nan 0.000 0.573 6 V N -0.686 119.242 119.914 0.025 0.000 2.919 6 V HA 0.482 4.601 4.120 -0.000 0.000 0.316 6 V C -0.207 175.971 176.094 0.142 0.000 1.077 6 V CA -1.115 61.184 62.300 -0.001 0.000 0.977 6 V CB 1.964 33.586 31.823 -0.334 0.000 1.039 6 V HN 0.588 nan 8.190 nan 0.000 0.441 7 I N 4.048 124.729 120.570 0.185 0.000 2.297 7 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 7 I C 0.098 176.290 176.117 0.126 0.000 1.033 7 I CA -0.147 61.240 61.300 0.146 0.000 1.253 7 I CB 0.955 39.047 38.000 0.153 0.000 1.396 7 I HN 0.590 nan 8.210 nan 0.000 0.476 8 L N 7.133 128.396 121.223 0.066 0.000 2.416 8 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 8 L C -0.051 176.847 176.870 0.047 0.000 1.161 8 L CA -0.055 54.817 54.840 0.054 0.000 0.845 8 L CB 0.436 42.499 42.059 0.005 0.000 1.119 8 L HN 0.374 nan 8.230 nan 0.000 0.464 9 L N 3.241 124.489 121.223 0.043 0.000 2.354 9 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 9 L C 0.070 176.944 176.870 0.006 0.000 1.005 9 L CA -0.706 54.147 54.840 0.022 0.000 0.819 9 L CB 1.844 43.911 42.059 0.015 0.000 1.311 9 L HN 0.719 nan 8.230 nan 0.000 0.423 10 N N 1.121 119.822 118.700 0.001 0.000 2.431 10 N HA 0.309 5.048 4.740 -0.000 0.000 0.289 10 N C 1.006 176.510 175.510 -0.009 0.000 1.277 10 N CA -0.219 52.828 53.050 -0.004 0.000 0.972 10 N CB 1.030 39.515 38.487 -0.003 0.000 1.143 10 N HN 0.637 nan 8.380 nan 0.000 0.578 11 A N -0.782 122.032 122.820 -0.010 0.000 1.986 11 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 11 A C 1.311 178.888 177.584 -0.012 0.000 1.171 11 A CA 1.438 53.467 52.037 -0.012 0.000 0.640 11 A CB -0.673 18.322 19.000 -0.009 0.000 0.811 11 A HN 0.822 nan 8.150 nan 0.000 0.451 12 Q N -2.043 117.753 119.800 -0.007 0.000 2.169 12 Q HA 0.507 4.847 4.340 -0.000 0.000 0.234 12 Q C 0.802 176.799 176.000 -0.005 0.000 0.980 12 Q CA 0.032 55.832 55.803 -0.005 0.000 0.941 12 Q CB 1.137 29.874 28.738 -0.000 0.000 1.199 12 Q HN 0.204 nan 8.270 nan 0.000 0.496 13 G N 0.535 109.333 108.800 -0.003 0.000 3.318 13 G HA2 0.183 4.143 3.960 -0.000 0.000 0.230 13 G HA3 0.183 4.143 3.960 -0.000 0.000 0.230 13 G C -0.547 174.359 174.900 0.010 0.000 1.317 13 G CA -0.090 45.010 45.100 -0.000 0.000 1.197 13 G HN 0.257 nan 8.290 nan 0.000 0.514 14 V N 1.160 121.079 119.914 0.009 0.000 2.427 14 V HA 0.297 4.416 4.120 -0.000 0.000 0.286 14 V C -1.992 174.112 176.094 0.016 0.000 1.034 14 V CA -2.149 60.160 62.300 0.014 0.000 0.893 14 V CB 2.059 33.888 31.823 0.010 0.000 0.982 14 V HN 0.042 nan 8.190 nan 0.000 0.452 15 P HA 0.196 nan 4.420 nan 0.000 0.269 15 P C 0.573 177.880 177.300 0.013 0.000 1.209 15 P CA 0.086 63.200 63.100 0.025 0.000 0.776 15 P CB 0.624 32.342 31.700 0.031 0.000 0.876 16 T N -1.487 113.072 114.554 0.009 0.000 3.009 16 T HA 0.540 4.889 4.350 -0.000 0.000 0.267 16 T C 0.572 175.266 174.700 -0.010 0.000 0.942 16 T CA 0.315 62.414 62.100 -0.001 0.000 0.883 16 T CB -0.037 68.829 68.868 -0.004 0.000 1.192 16 T HN 0.626 nan 8.240 nan 0.000 0.524 17 G N 0.974 109.767 108.800 -0.012 0.000 2.333 17 G HA2 0.445 4.405 3.960 -0.000 0.000 0.288 17 G HA3 0.445 4.405 3.960 -0.000 0.000 0.288 17 G C -1.098 173.779 174.900 -0.038 0.000 1.286 17 G CA -0.079 45.002 45.100 -0.032 0.000 0.865 17 G HN 0.813 nan 8.290 nan 0.000 0.506 18 T N -2.027 112.482 114.554 -0.076 0.000 2.907 18 T HA 0.828 5.177 4.350 -0.000 0.000 0.290 18 T C -0.847 173.805 174.700 -0.080 0.000 1.066 18 T CA -0.799 61.246 62.100 -0.090 0.000 1.012 18 T CB 2.113 70.825 68.868 -0.261 0.000 1.184 18 T HN 1.111 nan 8.240 nan 0.000 0.522 19 L N 1.067 122.254 121.223 -0.060 0.000 2.493 19 L HA 0.459 4.799 4.340 -0.000 0.000 0.265 19 L C -0.203 176.645 176.870 -0.037 0.000 0.954 19 L CA -0.815 53.983 54.840 -0.070 0.000 0.844 19 L CB 2.110 44.096 42.059 -0.121 0.000 1.302 19 L HN 0.900 nan 8.230 nan 0.000 0.405 20 E N 3.717 123.907 120.200 -0.017 0.000 2.502 20 E HA -0.132 4.218 4.350 -0.000 0.000 0.261 20 E C 0.269 176.850 176.600 -0.032 0.000 0.974 20 E CA 0.450 56.859 56.400 0.016 0.000 0.936 20 E CB 1.212 30.929 29.700 0.029 0.000 0.926 20 E HN 0.631 nan 8.360 nan 0.000 0.459 21 K N 4.396 124.784 120.400 -0.020 0.000 2.025 21 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 21 K C 1.964 178.585 176.600 0.035 0.000 1.049 21 K CA 1.053 57.295 56.287 -0.075 0.000 0.933 21 K CB -0.332 32.126 32.500 -0.070 0.000 0.714 21 K HN 0.592 nan 8.250 nan 0.000 0.438 22 Y N 1.155 121.451 120.300 -0.006 0.000 2.053 22 Y HA -0.285 4.264 4.550 -0.001 0.000 0.277 22 Y C 2.063 177.969 175.900 0.010 0.000 1.159 22 Y CA 2.077 60.191 58.100 0.024 0.000 1.125 22 Y CB -0.735 37.728 38.460 0.005 0.000 0.969 22 Y HN 0.181 nan 8.280 nan 0.000 0.492 23 A N 0.465 123.293 122.820 0.014 0.000 1.986 23 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 23 A C 2.340 179.808 177.584 -0.193 0.000 1.171 23 A CA 2.000 53.985 52.037 -0.087 0.000 0.640 23 A CB -1.509 17.495 19.000 0.007 0.000 0.811 23 A HN 0.682 nan 8.150 nan 0.000 0.451 24 A N -1.258 121.407 122.820 -0.257 0.000 2.066 24 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 24 A C 0.708 177.998 177.584 -0.490 0.000 1.157 24 A CA 0.697 52.482 52.037 -0.419 0.000 0.670 24 A CB -0.440 18.171 19.000 -0.650 0.000 0.804 24 A HN 0.650 nan 8.150 nan 0.000 0.453 25 H N 0.054 118.976 119.070 -0.246 0.000 2.661 25 H HA 0.469 5.025 4.556 -0.000 0.000 0.290 25 H C 0.498 175.703 175.328 -0.204 0.000 1.082 25 H CA 0.411 56.353 56.048 -0.177 0.000 1.234 25 H CB 0.922 30.601 29.762 -0.137 0.000 1.387 25 H HN 0.400 nan 8.280 nan 0.000 0.476 26 T N -1.321 113.201 114.554 -0.053 0.000 2.591 26 T HA 0.544 4.894 4.350 -0.000 0.000 0.274 26 T C 1.387 176.062 174.700 -0.042 0.000 0.945 26 T CA -0.331 61.722 62.100 -0.079 0.000 1.087 26 T CB 0.630 69.442 68.868 -0.093 0.000 1.416 26 T HN 0.317 nan 8.240 nan 0.000 0.514 27 A N -0.002 122.792 122.820 -0.044 0.000 2.172 27 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 27 A C 0.667 178.241 177.584 -0.018 0.000 1.154 27 A CA 1.391 53.411 52.037 -0.028 0.000 0.701 27 A CB -0.941 18.043 19.000 -0.028 0.000 0.789 27 A HN 0.815 nan 8.150 nan 0.000 0.465 28 D N -1.223 119.162 120.400 -0.025 0.000 2.650 28 D HA 0.170 4.809 4.640 -0.000 0.000 0.265 28 D C -0.294 175.990 176.300 -0.026 0.000 1.339 28 D CA -0.156 53.831 54.000 -0.023 0.000 0.816 28 D CB -0.273 40.510 40.800 -0.028 0.000 1.091 28 D HN 0.002 nan 8.370 nan 0.000 0.483 29 T N 1.868 116.411 114.554 -0.018 0.000 2.849 29 T HA -0.021 4.329 4.350 -0.000 0.000 0.289 29 T C 0.807 175.506 174.700 -0.002 0.000 1.010 29 T CA 0.117 62.205 62.100 -0.020 0.000 1.161 29 T CB 0.506 69.405 68.868 0.052 0.000 0.989 29 T HN 0.052 nan 8.240 nan 0.000 0.523 30 R N 1.718 122.208 120.500 -0.016 0.000 2.615 30 R HA 0.321 4.660 4.340 -0.000 0.000 0.270 30 R C 0.238 176.592 176.300 0.089 0.000 1.081 30 R CA -1.032 55.074 56.100 0.011 0.000 1.154 30 R CB 0.429 30.721 30.300 -0.014 0.000 1.063 30 R HN 0.434 nan 8.270 nan 0.000 0.519 31 L N 3.561 124.800 121.223 0.027 0.000 2.490 31 L HA -0.009 4.331 4.340 -0.000 0.000 0.274 31 L C 0.055 176.968 176.870 0.072 0.000 1.201 31 L CA 1.000 55.831 54.840 -0.016 0.000 0.869 31 L CB 0.030 42.056 42.059 -0.054 0.000 1.123 31 L HN 0.673 nan 8.230 nan 0.000 0.484 32 H N 3.095 122.134 119.070 -0.051 0.000 2.948 32 H HA 0.360 4.915 4.556 -0.001 0.000 0.315 32 H C -1.652 173.694 175.328 0.030 0.000 1.360 32 H CA -1.275 54.769 56.048 -0.008 0.000 1.125 32 H CB 0.867 30.621 29.762 -0.014 0.000 1.844 32 H HN 0.588 nan 8.280 nan 0.000 0.529 33 L N 1.246 122.583 121.223 0.189 0.000 2.326 33 L HA 0.696 5.035 4.340 -0.000 0.000 0.278 33 L C -0.300 176.702 176.870 0.219 0.000 1.092 33 L CA 0.299 55.224 54.840 0.142 0.000 0.810 33 L CB 0.507 42.666 42.059 0.165 0.000 1.153 33 L HN 0.951 nan 8.230 nan 0.000 0.439 34 A N 3.889 126.766 122.820 0.095 0.000 2.567 34 A HA 0.860 5.180 4.320 -0.000 0.000 0.289 34 A C -1.437 176.215 177.584 0.114 0.000 1.177 34 A CA -0.386 51.643 52.037 -0.014 0.000 0.694 34 A CB 1.104 19.968 19.000 -0.228 0.000 1.292 34 A HN 0.799 nan 8.150 nan 0.000 0.425 35 F N -1.275 118.666 119.950 -0.015 0.000 2.643 35 F HA 0.880 5.407 4.527 -0.000 0.000 0.314 35 F C -0.409 175.421 175.800 0.049 0.000 1.096 35 F CA -0.579 57.494 58.000 0.122 0.000 0.953 35 F CB 1.591 40.713 39.000 0.203 0.000 1.345 35 F HN 0.774 nan 8.300 nan 0.000 0.468 36 S N 1.211 117.064 115.700 0.256 0.000 2.541 36 S HA 0.751 5.221 4.470 -0.000 0.000 0.280 36 S C -1.531 173.313 174.600 0.407 0.000 1.112 36 S CA -0.304 57.955 58.200 0.098 0.000 0.925 36 S CB 1.712 64.927 63.200 0.025 0.000 1.067 36 S HN 1.047 nan 8.310 nan 0.000 0.479 37 S N 2.483 118.351 115.700 0.281 0.000 2.548 37 S HA 0.784 5.254 4.470 -0.000 0.000 0.286 37 S C -2.182 172.506 174.600 0.148 0.000 1.098 37 S CA -0.567 57.853 58.200 0.367 0.000 0.930 37 S CB 0.649 64.060 63.200 0.351 0.000 1.070 37 S HN 0.684 nan 8.310 nan 0.000 0.480 38 W N 3.901 125.238 121.300 0.063 0.000 2.471 38 W HA 0.618 5.278 4.660 0.000 0.000 0.318 38 W C -0.856 175.639 176.519 -0.039 0.000 1.034 38 W CA -0.564 56.759 57.345 -0.037 0.000 1.224 38 W CB 0.875 30.334 29.460 -0.002 0.000 1.335 38 W HN 0.351 nan 8.180 nan 0.000 0.452 39 L N 3.894 125.122 121.223 0.009 0.000 2.329 39 L HA 0.644 4.983 4.340 -0.000 0.000 0.279 39 L C -0.907 175.975 176.870 0.020 0.000 1.014 39 L CA -0.922 53.983 54.840 0.107 0.000 0.814 39 L CB 1.080 43.188 42.059 0.082 0.000 1.257 39 L HN 0.176 nan 8.230 nan 0.000 0.424 40 F N 1.006 121.146 119.950 0.316 0.000 2.551 40 F HA 0.385 4.913 4.527 0.000 0.000 0.316 40 F C 0.366 176.357 175.800 0.319 0.000 1.089 40 F CA -1.088 57.144 58.000 0.386 0.000 0.915 40 F CB 1.498 40.709 39.000 0.351 0.000 1.186 40 F HN 0.494 nan 8.300 nan 0.000 0.456 41 N N 1.134 120.028 118.700 0.324 0.000 2.418 41 N HA 0.420 5.160 4.740 -0.000 0.000 0.283 41 N C 0.836 176.375 175.510 0.049 0.000 1.267 41 N CA -0.084 52.952 53.050 -0.024 0.000 0.975 41 N CB -0.019 38.066 38.487 -0.671 0.000 1.167 41 N HN 0.606 nan 8.380 nan 0.000 0.581 42 A N -0.245 122.556 122.820 -0.032 0.000 1.940 42 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 42 A C 1.775 179.352 177.584 -0.011 0.000 1.176 42 A CA 1.360 53.393 52.037 -0.007 0.000 0.631 42 A CB -0.731 18.249 19.000 -0.033 0.000 0.814 42 A HN 0.726 nan 8.150 nan 0.000 0.446 43 K N -1.687 118.685 120.400 -0.048 0.000 2.439 43 K HA 0.095 4.414 4.320 -0.000 0.000 0.197 43 K C 1.179 177.801 176.600 0.037 0.000 1.041 43 K CA 0.602 56.873 56.287 -0.025 0.000 0.970 43 K CB -0.158 32.304 32.500 -0.063 0.000 0.773 43 K HN 0.740 nan 8.250 nan 0.000 0.479 44 G N 1.426 110.293 108.800 0.111 0.000 2.176 44 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.232 44 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.232 44 G C -0.255 174.863 174.900 0.364 0.000 0.986 44 G CA -0.312 44.918 45.100 0.216 0.000 0.643 44 G HN 0.324 nan 8.290 nan 0.000 0.522 45 Q N -0.315 119.645 119.800 0.268 0.000 2.373 45 Q HA 0.577 4.916 4.340 -0.000 0.000 0.255 45 Q C 0.201 176.461 176.000 0.432 0.000 0.980 45 Q CA -0.480 55.515 55.803 0.321 0.000 0.882 45 Q CB 1.650 30.546 28.738 0.263 0.000 1.249 45 Q HN 0.413 nan 8.270 nan 0.000 0.438 46 L N 2.954 124.317 121.223 0.234 0.000 2.326 46 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 46 L C -1.161 175.708 176.870 -0.002 0.000 1.092 46 L CA -0.461 54.279 54.840 -0.165 0.000 0.810 46 L CB 0.767 42.669 42.059 -0.260 0.000 1.153 46 L HN 0.511 nan 8.230 nan 0.000 0.439 47 L N 6.502 127.585 121.223 -0.233 0.000 2.283 47 L HA 0.425 4.764 4.340 -0.000 0.000 0.287 47 L C -0.641 176.025 176.870 -0.340 0.000 1.073 47 L CA 0.315 54.813 54.840 -0.570 0.000 0.822 47 L CB 0.719 42.262 42.059 -0.860 0.000 1.186 47 L HN 0.461 nan 8.230 nan 0.000 0.436 48 V N 4.244 124.038 119.914 -0.199 0.000 2.612 48 V HA 0.705 4.825 4.120 -0.000 0.000 0.301 48 V C 0.376 176.541 176.094 0.119 0.000 1.046 48 V CA -0.182 62.081 62.300 -0.061 0.000 0.946 48 V CB 1.952 33.769 31.823 -0.009 0.000 1.003 48 V HN 0.927 nan 8.190 nan 0.000 0.459 49 T N 1.881 116.507 114.554 0.120 0.000 2.906 49 T HA 0.654 5.004 4.350 -0.000 0.000 0.295 49 T C -0.691 173.921 174.700 -0.147 0.000 1.075 49 T CA -0.934 61.188 62.100 0.037 0.000 1.005 49 T CB 1.932 70.747 68.868 -0.090 0.000 1.136 49 T HN 0.585 nan 8.240 nan 0.000 0.498 50 R N 0.985 121.161 120.500 -0.540 0.000 2.310 50 R HA 0.429 4.769 4.340 -0.000 0.000 0.324 50 R C -0.074 175.981 176.300 -0.409 0.000 0.955 50 R CA -0.732 54.857 56.100 -0.853 0.000 0.830 50 R CB 0.748 30.081 30.300 -1.611 0.000 1.154 50 R HN 0.637 nan 8.270 nan 0.000 0.458 51 R N 2.137 122.493 120.500 -0.239 0.000 2.640 51 R HA 0.027 4.367 4.340 -0.000 0.000 0.270 51 R C 0.159 176.394 176.300 -0.110 0.000 1.024 51 R CA 0.365 56.405 56.100 -0.100 0.000 1.085 51 R CB 0.514 30.832 30.300 0.031 0.000 0.963 51 R HN 0.619 nan 8.270 nan 0.000 0.426 52 A N 3.170 125.948 122.820 -0.070 0.000 2.406 52 A HA 0.053 4.373 4.320 -0.000 0.000 0.243 52 A C 1.334 178.897 177.584 -0.035 0.000 1.082 52 A CA -0.299 51.700 52.037 -0.063 0.000 0.786 52 A CB 0.197 19.172 19.000 -0.042 0.000 1.029 52 A HN 0.848 nan 8.150 nan 0.000 0.495 53 L N 1.400 122.601 121.223 -0.037 0.000 2.362 53 L HA -0.132 4.207 4.340 -0.000 0.000 0.219 53 L C 2.374 179.244 176.870 0.000 0.000 1.134 53 L CA 1.460 56.288 54.840 -0.020 0.000 0.807 53 L CB -0.405 41.641 42.059 -0.023 0.000 0.927 53 L HN 0.894 nan 8.230 nan 0.000 0.447 54 S N -1.959 113.743 115.700 0.004 0.000 2.562 54 S HA 0.043 4.512 4.470 -0.000 0.000 0.221 54 S C 0.856 175.481 174.600 0.041 0.000 0.975 54 S CA -0.197 58.015 58.200 0.020 0.000 0.918 54 S CB -0.163 63.046 63.200 0.015 0.000 0.772 54 S HN 0.174 nan 8.310 nan 0.000 0.531 55 K N 2.028 122.455 120.400 0.045 0.000 2.436 55 K HA 0.120 4.439 4.320 -0.000 0.000 0.275 55 K C 0.925 177.567 176.600 0.071 0.000 0.999 55 K CA -0.078 56.251 56.287 0.069 0.000 0.980 55 K CB 0.762 33.313 32.500 0.087 0.000 0.919 55 K HN 0.239 nan 8.250 nan 0.000 0.484 56 K N 1.230 121.675 120.400 0.075 0.000 2.097 56 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 56 K C 0.347 176.953 176.600 0.009 0.000 1.050 56 K CA 1.062 57.382 56.287 0.053 0.000 0.938 56 K CB 0.237 32.765 32.500 0.047 0.000 0.718 56 K HN 0.647 nan 8.250 nan 0.000 0.442 57 A N -0.028 122.825 122.820 0.054 0.000 2.350 57 A HA 0.336 4.656 4.320 -0.000 0.000 0.324 57 A C -0.906 176.887 177.584 0.349 0.000 1.118 57 A CA -0.599 51.491 52.037 0.087 0.000 0.783 57 A CB 0.255 19.382 19.000 0.211 0.000 1.236 57 A HN 0.457 nan 8.150 nan 0.000 0.457 58 W N 0.718 122.100 121.300 0.137 0.000 7.168 58 W HA -0.125 4.535 4.660 -0.000 0.000 0.415 58 W C -2.153 174.407 176.519 0.068 0.000 1.614 58 W CA 0.456 57.878 57.345 0.128 0.000 1.165 58 W CB -2.015 27.582 29.460 0.228 0.000 2.824 58 W HN 0.521 nan 8.180 nan 0.000 1.619 59 P HA 0.181 nan 4.420 nan 0.000 0.269 59 P C 1.005 178.331 177.300 0.044 0.000 1.209 59 P CA 1.669 64.816 63.100 0.077 0.000 0.776 59 P CB 0.776 32.495 31.700 0.032 0.000 0.876 60 G N 0.916 109.703 108.800 -0.021 0.000 2.168 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 60 G C -0.081 174.748 174.900 -0.120 0.000 0.997 60 G CA -0.012 45.035 45.100 -0.090 0.000 0.708 60 G HN 0.536 nan 8.290 nan 0.000 0.520 61 V N -0.284 119.587 119.914 -0.071 0.000 2.483 61 V HA 0.646 4.765 4.120 -0.000 0.000 0.295 61 V C 0.371 176.387 176.094 -0.130 0.000 1.035 61 V CA -0.976 61.302 62.300 -0.037 0.000 0.896 61 V CB 1.348 33.236 31.823 0.108 0.000 0.986 61 V HN 0.303 nan 8.190 nan 0.000 0.447 62 W N 2.777 124.036 121.300 -0.069 0.000 2.272 62 W HA 0.568 5.227 4.660 -0.001 0.000 0.318 62 W C 0.677 177.145 176.519 -0.085 0.000 1.255 62 W CA 0.536 57.852 57.345 -0.048 0.000 1.200 62 W CB 1.303 30.752 29.460 -0.018 0.000 1.170 62 W HN 0.633 nan 8.180 nan 0.000 0.549 63 T N 1.612 116.250 114.554 0.140 0.000 2.665 63 T HA 0.253 4.603 4.350 -0.000 0.000 0.303 63 T C -0.303 174.261 174.700 -0.228 0.000 1.334 63 T CA -0.856 61.157 62.100 -0.145 0.000 1.011 63 T CB 0.393 69.153 68.868 -0.181 0.000 1.573 63 T HN 0.496 nan 8.240 nan 0.000 0.492 64 N N 0.267 118.680 118.700 -0.478 0.000 2.328 64 N HA 0.304 5.044 4.740 -0.000 0.000 0.277 64 N C 1.238 176.462 175.510 -0.478 0.000 1.286 64 N CA 0.095 52.657 53.050 -0.813 0.000 0.949 64 N CB 0.125 37.503 38.487 -1.848 0.000 1.136 64 N HN 0.353 nan 8.380 nan 0.000 0.550 65 S N -1.381 114.030 115.700 -0.482 0.000 2.345 65 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 65 S C 0.645 175.146 174.600 -0.165 0.000 1.031 65 S CA 0.763 58.801 58.200 -0.270 0.000 0.996 65 S CB -0.218 62.855 63.200 -0.213 0.000 0.882 65 S HN 0.499 nan 8.310 nan 0.000 0.445 66 V N 0.223 120.066 119.914 -0.117 0.000 2.891 66 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 66 V C -1.785 174.246 176.094 -0.105 0.000 1.171 66 V CA -0.877 61.394 62.300 -0.048 0.000 0.943 66 V CB 1.492 33.346 31.823 0.052 0.000 1.037 66 V HN 0.438 nan 8.190 nan 0.000 0.427 67 C N 4.489 123.632 119.300 -0.262 0.000 2.802 67 C HA 1.087 5.547 4.460 -0.000 0.000 0.307 67 C C 0.647 175.128 174.990 -0.848 0.000 1.222 67 C CA 0.297 58.936 59.018 -0.632 0.000 1.580 67 C CB 1.024 28.439 27.740 -0.543 0.000 2.119 67 C HN 1.473 nan 8.230 nan 0.000 0.479 68 G N 0.359 108.282 108.800 -1.461 0.000 2.428 68 G HA2 0.546 4.506 3.960 -0.000 0.000 0.305 68 G HA3 0.546 4.506 3.960 -0.000 0.000 0.305 68 G C -2.210 172.240 174.900 -0.749 0.000 1.260 68 G CA -0.489 44.111 45.100 -0.834 0.000 0.853 68 G HN 0.720 nan 8.290 nan 0.000 0.480 69 H N 0.839 119.932 119.070 0.040 0.000 2.800 69 H HA 0.504 5.060 4.556 -0.001 0.000 0.322 69 H C -2.423 173.019 175.328 0.190 0.000 0.979 69 H CA -1.233 54.899 56.048 0.139 0.000 1.277 69 H CB 1.951 31.773 29.762 0.100 0.000 1.484 69 H HN 0.243 nan 8.280 nan 0.000 0.512 70 P HA -0.027 nan 4.420 nan 0.000 0.267 70 P C -0.248 177.123 177.300 0.119 0.000 1.200 70 P CA -0.178 63.036 63.100 0.191 0.000 0.772 70 P CB 0.867 32.669 31.700 0.170 0.000 0.855 71 Q N 1.025 120.852 119.800 0.045 0.000 2.180 71 Q HA 0.339 4.679 4.340 -0.000 0.000 0.241 71 Q C -0.216 175.908 176.000 0.206 0.000 0.970 71 Q CA -1.192 54.619 55.803 0.015 0.000 0.919 71 Q CB 0.545 29.213 28.738 -0.116 0.000 1.222 71 Q HN 0.298 nan 8.270 nan 0.000 0.482 72 L N 0.952 122.449 121.223 0.456 0.000 2.540 72 L HA 0.148 4.488 4.340 -0.000 0.000 0.276 72 L C 1.197 178.138 176.870 0.118 0.000 1.212 72 L CA 2.308 57.276 54.840 0.214 0.000 0.893 72 L CB -0.333 41.790 42.059 0.108 0.000 1.138 72 L HN 0.938 nan 8.230 nan 0.000 0.491 73 G N 2.685 111.530 108.800 0.074 0.000 2.176 73 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 73 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 73 G C 0.329 175.250 174.900 0.036 0.000 0.979 73 G CA 0.301 45.429 45.100 0.046 0.000 0.641 73 G HN 0.677 nan 8.290 nan 0.000 0.530 74 E N 1.225 121.451 120.200 0.042 0.000 2.216 74 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 74 E C 0.953 177.559 176.600 0.009 0.000 0.997 74 E CA 0.044 56.453 56.400 0.015 0.000 0.817 74 E CB 0.807 30.514 29.700 0.011 0.000 1.096 74 E HN 0.454 nan 8.360 nan 0.000 0.393 75 S N 2.748 118.438 115.700 -0.016 0.000 2.593 75 S HA 0.080 4.550 4.470 -0.000 0.000 0.269 75 S C 0.705 175.262 174.600 -0.073 0.000 1.334 75 S CA -0.140 58.047 58.200 -0.022 0.000 1.015 75 S CB 0.963 64.146 63.200 -0.029 0.000 0.912 75 S HN 0.694 nan 8.310 nan 0.000 0.541 76 N N 1.050 119.718 118.700 -0.053 0.000 2.166 76 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 76 N C 1.456 176.673 175.510 -0.488 0.000 1.019 76 N CA 1.474 54.438 53.050 -0.143 0.000 0.856 76 N CB -0.217 38.333 38.487 0.104 0.000 0.993 76 N HN 0.699 nan 8.380 nan 0.000 0.426 77 E N 0.833 120.775 120.200 -0.429 0.000 2.077 77 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 77 E C 1.216 177.587 176.600 -0.383 0.000 0.989 77 E CA 0.965 57.066 56.400 -0.498 0.000 0.800 77 E CB -0.062 29.486 29.700 -0.253 0.000 0.746 77 E HN 0.302 nan 8.360 nan 0.000 0.452 78 D N -0.059 120.190 120.400 -0.253 0.000 2.144 78 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 78 D C 1.820 177.974 176.300 -0.242 0.000 0.978 78 D CA 1.302 55.188 54.000 -0.191 0.000 0.833 78 D CB -0.251 40.484 40.800 -0.109 0.000 0.961 78 D HN 0.203 nan 8.370 nan 0.000 0.470 79 A N 0.611 123.236 122.820 -0.325 0.000 1.902 79 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 79 A C 2.531 179.703 177.584 -0.687 0.000 1.181 79 A CA 1.131 52.951 52.037 -0.362 0.000 0.623 79 A CB -0.737 18.092 19.000 -0.285 0.000 0.818 79 A HN 0.130 nan 8.150 nan 0.000 0.443 80 V N 0.303 119.549 119.914 -1.114 0.000 2.255 80 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 80 V C 2.441 178.333 176.094 -0.337 0.000 1.051 80 V CA 2.263 63.987 62.300 -0.959 0.000 1.018 80 V CB -0.746 30.593 31.823 -0.806 0.000 0.641 80 V HN 0.589 nan 8.190 nan 0.000 0.445 81 I N -0.355 120.054 120.570 -0.268 0.000 2.163 81 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 81 I C 2.766 178.850 176.117 -0.055 0.000 1.085 81 I CA 2.185 63.413 61.300 -0.120 0.000 1.347 81 I CB -0.461 37.475 38.000 -0.107 0.000 1.044 81 I HN 0.254 nan 8.210 nan 0.000 0.408 82 R N 0.683 121.145 120.500 -0.063 0.000 2.083 82 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 82 R C 2.450 178.797 176.300 0.078 0.000 1.137 82 R CA 1.458 57.558 56.100 0.001 0.000 0.951 82 R CB -0.070 30.219 30.300 -0.018 0.000 0.851 82 R HN 0.129 nan 8.270 nan 0.000 0.434 83 R N 0.164 120.733 120.500 0.115 0.000 2.115 83 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 83 R C 2.262 178.664 176.300 0.171 0.000 1.100 83 R CA 0.945 57.184 56.100 0.231 0.000 0.980 83 R CB -1.182 29.355 30.300 0.395 0.000 0.875 83 R HN 0.371 nan 8.270 nan 0.000 0.445 84 C N 0.064 119.427 119.300 0.106 0.000 2.429 84 C HA -0.057 4.402 4.460 -0.000 0.000 0.277 84 C C 2.656 177.675 174.990 0.049 0.000 1.262 84 C CA 0.620 59.675 59.018 0.062 0.000 1.733 84 C CB -0.673 27.091 27.740 0.041 0.000 2.010 84 C HN 0.464 nan 8.230 nan 0.000 0.483 85 R N -0.918 119.620 120.500 0.064 0.000 2.075 85 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 85 R C 2.225 178.584 176.300 0.098 0.000 1.126 85 R CA 1.675 57.814 56.100 0.065 0.000 0.963 85 R CB -0.510 29.829 30.300 0.065 0.000 0.858 85 R HN 0.650 nan 8.270 nan 0.000 0.435 86 Y N 1.793 122.097 120.300 0.007 0.000 2.184 86 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 86 Y C 1.711 177.610 175.900 -0.002 0.000 1.129 86 Y CA 1.415 59.518 58.100 0.006 0.000 1.144 86 Y CB 0.083 38.553 38.460 0.017 0.000 0.995 86 Y HN 0.015 nan 8.280 nan 0.000 0.513 87 E N -0.495 119.657 120.200 -0.080 0.000 2.158 87 E HA -0.022 4.327 4.350 -0.000 0.000 0.191 87 E C 1.570 178.058 176.600 -0.186 0.000 0.982 87 E CA 1.242 57.516 56.400 -0.210 0.000 0.823 87 E CB 0.113 29.777 29.700 -0.059 0.000 0.766 87 E HN 0.454 nan 8.360 nan 0.000 0.468 88 L N -1.385 119.766 121.223 -0.119 0.000 2.920 88 L HA 0.308 4.647 4.340 -0.000 0.000 0.257 88 L C 1.172 177.986 176.870 -0.094 0.000 1.150 88 L CA 0.185 54.946 54.840 -0.133 0.000 0.959 88 L CB 0.882 42.865 42.059 -0.126 0.000 1.321 88 L HN 0.216 nan 8.230 nan 0.000 0.555 89 G N 1.475 110.241 108.800 -0.057 0.000 2.168 89 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.257 89 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.257 89 G C -0.017 174.883 174.900 -0.000 0.000 0.997 89 G CA 0.554 45.640 45.100 -0.024 0.000 0.708 89 G HN 0.181 nan 8.290 nan 0.000 0.520 90 V N 0.254 120.172 119.914 0.007 0.000 2.581 90 V HA 0.650 4.769 4.120 -0.000 0.000 0.303 90 V C -0.030 176.088 176.094 0.040 0.000 1.041 90 V CA -1.087 61.231 62.300 0.031 0.000 0.907 90 V CB 1.740 33.589 31.823 0.043 0.000 0.994 90 V HN 0.261 nan 8.190 nan 0.000 0.442 91 E N 5.540 125.768 120.200 0.046 0.000 2.343 91 E HA 0.452 4.802 4.350 -0.000 0.000 0.269 91 E C -0.316 176.322 176.600 0.063 0.000 1.047 91 E CA 0.038 56.465 56.400 0.045 0.000 0.874 91 E CB 1.660 31.383 29.700 0.039 0.000 1.033 91 E HN 0.722 nan 8.360 nan 0.000 0.409 92 I N -2.524 118.080 120.570 0.058 0.000 3.174 92 I HA 0.517 4.686 4.170 -0.000 0.000 0.313 92 I C 0.240 176.403 176.117 0.077 0.000 1.155 92 I CA -1.098 60.251 61.300 0.083 0.000 0.977 92 I CB 2.049 40.097 38.000 0.081 0.000 1.248 92 I HN 0.324 nan 8.210 nan 0.000 0.453 93 T N -0.354 114.265 114.554 0.108 0.000 2.849 93 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 93 T C -2.572 172.188 174.700 0.099 0.000 1.004 93 T CA -1.552 60.609 62.100 0.102 0.000 1.021 93 T CB 0.326 69.273 68.868 0.132 0.000 1.013 93 T HN 0.483 nan 8.240 nan 0.000 0.527 94 P HA 0.196 nan 4.420 nan 0.000 0.260 94 P C -2.355 175.016 177.300 0.118 0.000 1.185 94 P CA -0.729 62.413 63.100 0.071 0.000 0.763 94 P CB -0.602 31.136 31.700 0.063 0.000 0.776 95 P HA 0.042 nan 4.420 nan 0.000 0.267 95 P C -0.201 177.261 177.300 0.271 0.000 1.205 95 P CA 0.270 63.453 63.100 0.137 0.000 0.765 95 P CB 0.501 32.158 31.700 -0.071 0.000 0.828 96 E N 2.072 122.468 120.200 0.327 0.000 2.227 96 E HA 0.203 4.553 4.350 -0.000 0.000 0.282 96 E C -0.425 176.348 176.600 0.288 0.000 1.015 96 E CA -0.598 55.984 56.400 0.303 0.000 0.823 96 E CB 0.712 30.605 29.700 0.321 0.000 1.081 96 E HN 0.277 nan 8.360 nan 0.000 0.396 97 S N 4.478 120.282 115.700 0.173 0.000 2.488 97 S HA 0.109 4.579 4.470 -0.000 0.000 0.278 97 S C 0.886 175.435 174.600 -0.085 0.000 1.259 97 S CA -0.332 57.792 58.200 -0.127 0.000 1.061 97 S CB -0.031 63.117 63.200 -0.086 0.000 0.910 97 S HN 0.575 nan 8.310 nan 0.000 0.491 98 I N 2.480 122.968 120.570 -0.137 0.000 4.288 98 I HA 0.475 4.645 4.170 -0.000 0.000 0.331 98 I C -0.554 175.554 176.117 -0.014 0.000 1.322 98 I CA -0.346 60.914 61.300 -0.067 0.000 1.149 98 I CB 0.550 38.494 38.000 -0.093 0.000 1.112 98 I HN 0.576 nan 8.210 nan 0.000 0.403 99 Y N 3.885 124.079 120.300 -0.178 0.000 2.532 99 Y HA 0.464 5.014 4.550 -0.000 0.000 0.318 99 Y C -2.690 173.169 175.900 -0.068 0.000 1.138 99 Y CA -2.991 55.046 58.100 -0.105 0.000 1.306 99 Y CB 0.738 39.127 38.460 -0.118 0.000 1.106 99 Y HN -0.033 nan 8.280 nan 0.000 0.588 100 P HA 0.012 nan 4.420 nan 0.000 0.231 100 P C 0.500 177.817 177.300 0.028 0.000 1.168 100 P CA 1.144 64.244 63.100 -0.001 0.000 0.779 100 P CB 0.443 32.146 31.700 0.006 0.000 0.844 101 D N -1.535 118.921 120.400 0.094 0.000 2.368 101 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 101 D C 0.148 176.422 176.300 -0.043 0.000 1.112 101 D CA -0.849 53.184 54.000 0.056 0.000 0.834 101 D CB -0.903 39.970 40.800 0.122 0.000 0.953 101 D HN 0.030 nan 8.370 nan 0.000 0.505 102 F N 2.796 122.453 119.950 -0.489 0.000 2.578 102 F HA 0.279 4.806 4.527 -0.001 0.000 0.376 102 F C 0.395 176.053 175.800 -0.238 0.000 1.085 102 F CA -0.349 57.230 58.000 -0.702 0.000 1.260 102 F CB 0.511 38.845 39.000 -1.111 0.000 1.095 102 F HN -0.105 nan 8.300 nan 0.000 0.573 103 R N 6.418 126.411 120.500 -0.844 0.000 2.584 103 R HA 0.500 4.840 4.340 -0.000 0.000 0.276 103 R C -2.160 173.786 176.300 -0.590 0.000 1.046 103 R CA -0.679 55.059 56.100 -0.603 0.000 0.906 103 R CB 1.590 31.723 30.300 -0.278 0.000 1.215 103 R HN 0.792 nan 8.270 nan 0.000 0.449 104 Y N 0.229 120.166 120.300 -0.605 0.000 2.624 104 Y HA 0.585 5.134 4.550 -0.001 0.000 0.334 104 Y C -1.948 173.855 175.900 -0.162 0.000 1.155 104 Y CA -1.167 56.714 58.100 -0.365 0.000 1.046 104 Y CB 1.614 39.849 38.460 -0.375 0.000 1.316 104 Y HN 0.693 nan 8.280 nan 0.000 0.457 105 R N 2.788 123.216 120.500 -0.121 0.000 2.621 105 R HA 0.922 5.262 4.340 -0.000 0.000 0.284 105 R C -2.029 174.365 176.300 0.156 0.000 0.998 105 R CA -0.728 55.288 56.100 -0.140 0.000 0.895 105 R CB 2.019 32.271 30.300 -0.080 0.000 1.195 105 R HN 1.263 nan 8.270 nan 0.000 0.450 106 A N 2.215 125.191 122.820 0.260 0.000 2.566 106 A HA 0.511 4.831 4.320 -0.000 0.000 0.297 106 A C -1.265 176.616 177.584 0.494 0.000 1.059 106 A CA -0.672 51.644 52.037 0.465 0.000 0.691 106 A CB 2.105 21.522 19.000 0.695 0.000 1.282 106 A HN 0.594 nan 8.150 nan 0.000 0.401 107 T N 2.328 117.095 114.554 0.356 0.000 2.795 107 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 107 T C -0.110 174.620 174.700 0.051 0.000 0.980 107 T CA -0.324 61.868 62.100 0.153 0.000 1.012 107 T CB 1.033 69.949 68.868 0.079 0.000 0.936 107 T HN 0.803 nan 8.240 nan 0.000 0.457 108 D N 2.867 122.987 120.400 -0.466 0.000 2.423 108 D HA 0.203 4.843 4.640 -0.000 0.000 0.255 108 D C -1.832 174.219 176.300 -0.416 0.000 1.174 108 D CA -2.112 51.304 54.000 -0.974 0.000 1.008 108 D CB 0.688 40.359 40.800 -1.881 0.000 1.101 108 D HN 0.103 nan 8.370 nan 0.000 0.516 109 P HA -0.001 nan 4.420 nan 0.000 0.222 109 P C 0.988 178.209 177.300 -0.131 0.000 1.147 109 P CA 0.911 63.924 63.100 -0.145 0.000 0.790 109 P CB 0.234 31.878 31.700 -0.093 0.000 0.780 110 S N -2.209 113.385 115.700 -0.175 0.000 2.548 110 S HA 0.288 4.757 4.470 -0.000 0.000 0.215 110 S C 1.559 176.093 174.600 -0.110 0.000 0.976 110 S CA 0.700 58.827 58.200 -0.122 0.000 0.908 110 S CB -0.349 62.780 63.200 -0.118 0.000 0.781 110 S HN 0.318 nan 8.310 nan 0.000 0.519 111 G N 1.206 109.925 108.800 -0.136 0.000 2.176 111 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.232 111 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.232 111 G C 0.032 174.866 174.900 -0.110 0.000 0.986 111 G CA -0.442 44.599 45.100 -0.098 0.000 0.643 111 G HN 0.385 nan 8.290 nan 0.000 0.522 112 I N 1.542 122.009 120.570 -0.172 0.000 2.496 112 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 112 I C 0.871 176.913 176.117 -0.125 0.000 1.080 112 I CA -0.342 60.873 61.300 -0.141 0.000 1.404 112 I CB 1.164 39.069 38.000 -0.159 0.000 1.403 112 I HN -0.097 nan 8.210 nan 0.000 0.539 113 V N 6.609 126.528 119.914 0.008 0.000 2.483 113 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 113 V C 0.228 176.462 176.094 0.233 0.000 1.035 113 V CA -0.769 61.595 62.300 0.106 0.000 0.896 113 V CB 2.058 33.925 31.823 0.073 0.000 0.986 113 V HN 0.607 nan 8.190 nan 0.000 0.447 114 E N 3.354 123.757 120.200 0.339 0.000 2.171 114 E HA 0.421 4.771 4.350 -0.000 0.000 0.271 114 E C -1.060 175.482 176.600 -0.097 0.000 0.916 114 E CA -0.486 56.069 56.400 0.259 0.000 0.774 114 E CB 2.023 31.923 29.700 0.334 0.000 1.128 114 E HN 0.594 nan 8.360 nan 0.000 0.403 115 N N 2.808 121.390 118.700 -0.197 0.000 2.607 115 N HA 0.170 4.910 4.740 -0.000 0.000 0.271 115 N C -1.576 173.615 175.510 -0.531 0.000 1.142 115 N CA -0.081 52.769 53.050 -0.332 0.000 0.810 115 N CB 0.774 39.191 38.487 -0.118 0.000 1.306 115 N HN 0.349 nan 8.380 nan 0.000 0.536 116 E N 0.789 120.586 120.200 -0.671 0.000 2.356 116 E HA 0.378 4.728 4.350 -0.000 0.000 0.275 116 E C -1.046 175.318 176.600 -0.394 0.000 0.904 116 E CA -0.966 55.073 56.400 -0.602 0.000 0.757 116 E CB 2.673 32.037 29.700 -0.559 0.000 1.232 116 E HN 0.077 nan 8.360 nan 0.000 0.442 117 V N 1.886 121.648 119.914 -0.255 0.000 2.364 117 V HA 0.172 4.292 4.120 -0.000 0.000 0.272 117 V C -0.552 175.499 176.094 -0.071 0.000 1.036 117 V CA -0.329 61.880 62.300 -0.151 0.000 0.880 117 V CB 0.933 32.707 31.823 -0.083 0.000 0.991 117 V HN 0.806 nan 8.190 nan 0.000 0.460 118 C N 9.153 128.433 119.300 -0.033 0.000 3.328 118 C HA 0.458 4.918 4.460 -0.000 0.000 0.230 118 C C -2.443 172.662 174.990 0.192 0.000 1.232 118 C CA -1.984 57.102 59.018 0.112 0.000 1.431 118 C CB 0.391 28.257 27.740 0.209 0.000 1.818 118 C HN 0.703 nan 8.230 nan 0.000 0.484 119 P HA 0.130 nan 4.420 nan 0.000 0.266 119 P C -0.437 176.860 177.300 -0.004 0.000 1.195 119 P CA 0.646 63.759 63.100 0.022 0.000 0.768 119 P CB 0.791 32.506 31.700 0.026 0.000 0.838 120 V N 3.866 123.662 119.914 -0.197 0.000 2.483 120 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 120 V C 0.100 175.974 176.094 -0.366 0.000 1.035 120 V CA -0.243 62.020 62.300 -0.063 0.000 0.896 120 V CB 0.726 32.576 31.823 0.046 0.000 0.986 120 V HN 0.357 nan 8.190 nan 0.000 0.447 121 F N 1.385 121.460 119.950 0.209 0.000 2.611 121 F HA 0.901 5.428 4.527 -0.001 0.000 0.324 121 F C 0.310 176.181 175.800 0.118 0.000 1.061 121 F CA -0.810 57.271 58.000 0.135 0.000 0.954 121 F CB 2.011 41.076 39.000 0.108 0.000 1.301 121 F HN 0.606 nan 8.300 nan 0.000 0.482 122 A N 0.638 123.551 122.820 0.154 0.000 2.435 122 A HA 0.996 5.315 4.320 -0.000 0.000 0.304 122 A C -1.415 176.054 177.584 -0.191 0.000 1.064 122 A CA -0.343 51.605 52.037 -0.149 0.000 0.727 122 A CB 1.531 20.076 19.000 -0.758 0.000 1.284 122 A HN 1.325 nan 8.150 nan 0.000 0.415 123 A N 1.275 124.053 122.820 -0.070 0.000 2.602 123 A HA 0.845 5.164 4.320 -0.000 0.000 0.290 123 A C -1.056 176.763 177.584 0.391 0.000 1.114 123 A CA -0.801 51.363 52.037 0.211 0.000 0.683 123 A CB 1.122 20.229 19.000 0.178 0.000 1.281 123 A HN 0.703 nan 8.150 nan 0.000 0.416 124 R N 0.845 121.602 120.500 0.428 0.000 2.486 124 R HA 0.565 4.904 4.340 -0.000 0.000 0.286 124 R C -0.117 176.336 176.300 0.254 0.000 0.999 124 R CA -0.066 56.258 56.100 0.373 0.000 0.993 124 R CB 1.341 31.812 30.300 0.284 0.000 1.084 124 R HN 0.947 nan 8.270 nan 0.000 0.487 125 T N -1.951 112.753 114.554 0.250 0.000 2.909 125 T HA 0.218 4.568 4.350 -0.000 0.000 0.289 125 T C 0.997 175.771 174.700 0.124 0.000 1.005 125 T CA -0.502 61.712 62.100 0.190 0.000 1.084 125 T CB 1.139 70.158 68.868 0.251 0.000 0.975 125 T HN 0.666 nan 8.240 nan 0.000 0.509 126 T N -1.941 112.670 114.554 0.094 0.000 3.170 126 T HA 0.419 4.768 4.350 -0.000 0.000 0.288 126 T C 0.415 175.144 174.700 0.049 0.000 0.992 126 T CA -0.042 62.095 62.100 0.062 0.000 0.909 126 T CB -0.379 68.522 68.868 0.054 0.000 1.133 126 T HN 0.963 nan 8.240 nan 0.000 0.530 127 S N 0.262 115.998 115.700 0.059 0.000 2.685 127 S HA 0.868 5.338 4.470 -0.000 0.000 0.282 127 S C -0.149 174.489 174.600 0.063 0.000 1.159 127 S CA -0.699 57.530 58.200 0.048 0.000 0.833 127 S CB 1.228 64.454 63.200 0.042 0.000 1.151 127 S HN 0.632 nan 8.310 nan 0.000 0.485 128 A N 0.706 123.559 122.820 0.055 0.000 2.386 128 A HA 0.603 4.922 4.320 -0.000 0.000 0.246 128 A C 0.184 177.810 177.584 0.069 0.000 1.089 128 A CA -0.621 51.460 52.037 0.073 0.000 0.790 128 A CB -0.405 18.631 19.000 0.059 0.000 1.042 128 A HN 0.816 nan 8.150 nan 0.000 0.497 129 L N 0.598 121.866 121.223 0.075 0.000 2.417 129 L HA 0.281 4.620 4.340 -0.000 0.000 0.268 129 L C 0.061 176.920 176.870 -0.019 0.000 1.158 129 L CA -0.198 54.636 54.840 -0.009 0.000 0.819 129 L CB 0.438 42.416 42.059 -0.134 0.000 1.112 129 L HN 0.599 nan 8.230 nan 0.000 0.458 130 Q N 3.369 123.141 119.800 -0.047 0.000 2.932 130 Q HA 0.365 4.705 4.340 -0.000 0.000 0.248 130 Q C -0.821 175.130 176.000 -0.082 0.000 0.982 130 Q CA -0.662 55.116 55.803 -0.042 0.000 0.730 130 Q CB 1.528 30.253 28.738 -0.022 0.000 1.249 130 Q HN 0.436 nan 8.270 nan 0.000 0.476 131 I N 1.874 122.383 120.570 -0.102 0.000 2.775 131 I HA -0.089 4.081 4.170 -0.000 0.000 0.290 131 I C 0.927 176.977 176.117 -0.113 0.000 1.203 131 I CA 0.406 61.628 61.300 -0.131 0.000 1.433 131 I CB 0.154 38.095 38.000 -0.098 0.000 1.354 131 I HN 0.218 nan 8.210 nan 0.000 0.579 132 N N 4.667 123.269 118.700 -0.164 0.000 2.462 132 N HA 0.061 4.800 4.740 -0.000 0.000 0.242 132 N C 0.427 175.843 175.510 -0.157 0.000 1.010 132 N CA -0.504 52.426 53.050 -0.201 0.000 0.939 132 N CB 0.706 38.960 38.487 -0.389 0.000 1.127 132 N HN 0.633 nan 8.380 nan 0.000 0.509 133 D N 1.746 122.085 120.400 -0.101 0.000 2.348 133 D HA -0.092 4.547 4.640 -0.000 0.000 0.216 133 D C 0.258 176.516 176.300 -0.070 0.000 0.970 133 D CA 0.751 54.709 54.000 -0.071 0.000 0.889 133 D CB 0.254 41.029 40.800 -0.042 0.000 0.912 133 D HN 0.333 nan 8.370 nan 0.000 0.524 134 D N 0.246 120.597 120.400 -0.083 0.000 2.310 134 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 134 D C 1.450 177.720 176.300 -0.051 0.000 0.965 134 D CA 0.758 54.727 54.000 -0.051 0.000 0.879 134 D CB 0.141 40.926 40.800 -0.025 0.000 0.921 134 D HN 0.436 nan 8.370 nan 0.000 0.510 135 E N -0.467 119.672 120.200 -0.102 0.000 2.391 135 E HA 0.130 4.479 4.350 -0.000 0.000 0.206 135 E C 0.129 176.682 176.600 -0.078 0.000 0.851 135 E CA 0.214 56.569 56.400 -0.074 0.000 1.059 135 E CB 1.768 31.396 29.700 -0.120 0.000 1.065 135 E HN -0.016 nan 8.360 nan 0.000 0.512 136 V N 3.184 123.037 119.914 -0.102 0.000 2.531 136 V HA 0.212 4.331 4.120 -0.000 0.000 0.301 136 V C 0.734 176.770 176.094 -0.098 0.000 1.034 136 V CA -0.264 61.971 62.300 -0.109 0.000 0.865 136 V CB 1.666 33.421 31.823 -0.113 0.000 0.995 136 V HN 0.186 nan 8.190 nan 0.000 0.424 137 M N 0.668 120.187 119.600 -0.136 0.000 2.414 137 M HA 0.547 5.027 4.480 -0.000 0.000 0.251 137 M C -0.097 176.129 176.300 -0.123 0.000 1.116 137 M CA 0.706 55.935 55.300 -0.119 0.000 1.056 137 M CB 0.757 33.275 32.600 -0.138 0.000 1.388 137 M HN 0.550 nan 8.290 nan 0.000 0.487 138 D N 0.099 120.396 120.400 -0.172 0.000 2.653 138 D HA 0.424 5.064 4.640 -0.000 0.000 0.258 138 D C -1.941 174.354 176.300 -0.008 0.000 1.252 138 D CA -0.267 53.664 54.000 -0.115 0.000 0.777 138 D CB 1.771 42.451 40.800 -0.201 0.000 1.339 138 D HN 0.281 nan 8.370 nan 0.000 0.422 139 Y N -0.334 119.994 120.300 0.047 0.000 2.689 139 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 139 Y C -1.728 174.257 175.900 0.142 0.000 1.208 139 Y CA -0.853 57.299 58.100 0.086 0.000 1.055 139 Y CB 1.264 39.642 38.460 -0.135 0.000 1.304 139 Y HN 0.295 nan 8.280 nan 0.000 0.455 140 Q N 0.739 120.602 119.800 0.105 0.000 2.353 140 Q HA 0.433 4.772 4.340 -0.000 0.000 0.275 140 Q C -2.508 173.466 176.000 -0.043 0.000 1.029 140 Q CA -0.501 55.272 55.803 -0.051 0.000 0.848 140 Q CB 1.819 30.505 28.738 -0.086 0.000 1.390 140 Q HN 0.760 nan 8.270 nan 0.000 0.401 141 W N 2.982 124.354 121.300 0.120 0.000 2.331 141 W HA 0.617 5.277 4.660 -0.000 0.000 0.306 141 W C -0.594 175.942 176.519 0.029 0.000 1.162 141 W CA -0.268 57.130 57.345 0.089 0.000 1.232 141 W CB 1.064 30.587 29.460 0.106 0.000 1.235 141 W HN 0.516 nan 8.180 nan 0.000 0.479 142 C N 2.147 121.597 119.300 0.250 0.000 2.889 142 C HA 0.345 4.805 4.460 -0.000 0.000 0.307 142 C C -0.413 174.655 174.990 0.129 0.000 1.251 142 C CA -1.025 58.066 59.018 0.122 0.000 1.593 142 C CB 1.697 29.451 27.740 0.023 0.000 2.104 142 C HN 0.443 nan 8.230 nan 0.000 0.476 143 D N 1.419 121.868 120.400 0.081 0.000 2.348 143 D HA 0.192 4.832 4.640 -0.000 0.000 0.253 143 D C 0.855 177.182 176.300 0.044 0.000 1.161 143 D CA -0.225 53.819 54.000 0.073 0.000 0.876 143 D CB 0.856 41.680 40.800 0.039 0.000 1.160 143 D HN 0.478 nan 8.370 nan 0.000 0.459 144 L N 3.945 125.225 121.223 0.095 0.000 2.043 144 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 144 L C 1.977 178.811 176.870 -0.061 0.000 1.075 144 L CA 2.080 56.963 54.840 0.073 0.000 0.752 144 L CB -0.551 41.623 42.059 0.193 0.000 0.891 144 L HN 0.477 nan 8.230 nan 0.000 0.432 145 A N -0.649 122.107 122.820 -0.106 0.000 1.917 145 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 145 A C 2.009 179.307 177.584 -0.476 0.000 1.182 145 A CA 2.120 53.980 52.037 -0.296 0.000 0.633 145 A CB -0.908 17.957 19.000 -0.226 0.000 0.819 145 A HN 0.583 nan 8.150 nan 0.000 0.448 146 D N -0.368 119.898 120.400 -0.223 0.000 2.117 146 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 146 D C 2.105 178.330 176.300 -0.124 0.000 0.982 146 D CA 1.433 55.358 54.000 -0.125 0.000 0.828 146 D CB -0.550 40.230 40.800 -0.033 0.000 0.967 146 D HN 0.230 nan 8.370 nan 0.000 0.464 147 V N 1.354 121.188 119.914 -0.134 0.000 2.332 147 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 147 V C 2.646 178.604 176.094 -0.227 0.000 1.055 147 V CA 1.176 63.367 62.300 -0.181 0.000 1.038 147 V CB -0.495 31.246 31.823 -0.136 0.000 0.651 147 V HN 0.198 nan 8.190 nan 0.000 0.450 148 L N -0.907 120.196 121.223 -0.199 0.000 2.093 148 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 148 L C 2.471 179.286 176.870 -0.090 0.000 1.085 148 L CA 1.775 56.509 54.840 -0.176 0.000 0.755 148 L CB -0.865 41.088 42.059 -0.176 0.000 0.904 148 L HN 0.443 nan 8.230 nan 0.000 0.435 149 H N -0.720 118.298 119.070 -0.086 0.000 2.387 149 H HA -0.121 4.435 4.556 -0.001 0.000 0.299 149 H C 2.300 177.581 175.328 -0.078 0.000 1.090 149 H CA 0.654 56.661 56.048 -0.068 0.000 1.332 149 H CB -0.025 29.709 29.762 -0.047 0.000 1.386 149 H HN 0.399 nan 8.280 nan 0.000 0.516 150 G N 0.545 109.358 108.800 0.022 0.000 2.394 150 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 150 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 150 G C 1.648 176.541 174.900 -0.013 0.000 1.165 150 G CA 0.517 45.627 45.100 0.018 0.000 0.784 150 G HN 0.274 nan 8.290 nan 0.000 0.535 151 I N 0.630 121.052 120.570 -0.248 0.000 2.264 151 I HA -0.159 4.010 4.170 -0.000 0.000 0.248 151 I C 2.315 178.374 176.117 -0.097 0.000 1.111 151 I CA 1.423 62.555 61.300 -0.279 0.000 1.382 151 I CB -0.128 37.638 38.000 -0.392 0.000 1.060 151 I HN 0.112 nan 8.210 nan 0.000 0.418 152 D N 0.282 120.647 120.400 -0.058 0.000 2.149 152 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 152 D C 2.175 178.466 176.300 -0.015 0.000 0.972 152 D CA 1.167 55.155 54.000 -0.020 0.000 0.835 152 D CB 0.116 40.923 40.800 0.012 0.000 0.966 152 D HN 0.320 nan 8.370 nan 0.000 0.476 153 A N -0.417 122.390 122.820 -0.022 0.000 1.874 153 A HA 0.020 4.339 4.320 -0.000 0.000 0.214 153 A C 1.398 178.932 177.584 -0.083 0.000 1.189 153 A CA 1.567 53.590 52.037 -0.024 0.000 0.615 153 A CB -0.178 18.810 19.000 -0.019 0.000 0.830 153 A HN 0.294 nan 8.150 nan 0.000 0.443 154 T N -3.631 110.784 114.554 -0.231 0.000 3.504 154 T HA 0.429 4.778 4.350 -0.000 0.000 0.286 154 T C -2.124 172.091 174.700 -0.808 0.000 1.530 154 T CA -1.117 60.519 62.100 -0.774 0.000 1.652 154 T CB 1.405 69.634 68.868 -1.065 0.000 0.895 154 T HN 0.159 nan 8.240 nan 0.000 0.674 155 P HA -0.055 nan 4.420 nan 0.000 0.220 155 P C 1.622 178.876 177.300 -0.078 0.000 1.148 155 P CA 0.740 63.788 63.100 -0.088 0.000 0.803 155 P CB -0.224 31.476 31.700 0.000 0.000 0.782 156 W N -0.348 121.004 121.300 0.087 0.000 2.721 156 W HA 0.304 4.964 4.660 -0.001 0.000 0.245 156 W C 1.108 177.605 176.519 -0.036 0.000 1.276 156 W CA 0.407 57.775 57.345 0.038 0.000 1.342 156 W CB -1.452 28.025 29.460 0.028 0.000 1.135 156 W HN -0.051 nan 8.180 nan 0.000 0.654 157 A N -0.193 122.417 122.820 -0.350 0.000 2.275 157 A HA 0.340 4.660 4.320 -0.000 0.000 0.212 157 A C -0.089 177.078 177.584 -0.695 0.000 1.201 157 A CA 0.140 51.878 52.037 -0.499 0.000 0.843 157 A CB -0.482 17.909 19.000 -1.015 0.000 0.873 157 A HN 0.127 nan 8.150 nan 0.000 0.492 158 F N -0.872 119.020 119.950 -0.096 0.000 2.631 158 F HA 0.471 4.998 4.527 0.001 0.000 0.328 158 F C 0.927 176.575 175.800 -0.253 0.000 1.067 158 F CA -0.802 57.113 58.000 -0.141 0.000 0.969 158 F CB 1.150 40.030 39.000 -0.200 0.000 1.332 158 F HN -0.018 nan 8.300 nan 0.000 0.490 159 S N 1.091 116.611 115.700 -0.300 0.000 2.549 159 S HA 0.153 4.623 4.470 -0.000 0.000 0.286 159 S C -2.087 172.076 174.600 -0.729 0.000 1.314 159 S CA -0.824 56.850 58.200 -0.877 0.000 1.062 159 S CB 0.922 62.944 63.200 -1.963 0.000 0.865 159 S HN 0.375 nan 8.310 nan 0.000 0.498 160 P HA -0.032 nan 4.420 nan 0.000 0.218 160 P C 1.234 178.393 177.300 -0.234 0.000 1.149 160 P CA 1.184 64.150 63.100 -0.223 0.000 0.817 160 P CB -0.191 31.504 31.700 -0.008 0.000 0.785 161 W N -0.989 120.100 121.300 -0.351 0.000 2.418 161 W HA 0.058 4.718 4.660 -0.001 0.000 0.292 161 W C 2.144 178.513 176.519 -0.250 0.000 1.213 161 W CA 0.545 57.654 57.345 -0.393 0.000 1.283 161 W CB -1.628 27.419 29.460 -0.689 0.000 1.119 161 W HN -0.189 nan 8.180 nan 0.000 0.542 162 M N 1.121 120.361 119.600 -0.600 0.000 2.108 162 M HA -0.202 4.277 4.480 -0.000 0.000 0.261 162 M C 1.716 177.989 176.300 -0.046 0.000 1.066 162 M CA 2.240 57.389 55.300 -0.252 0.000 1.107 162 M CB -0.418 31.896 32.600 -0.477 0.000 1.356 162 M HN 0.035 nan 8.290 nan 0.000 0.406 163 V N 0.961 120.793 119.914 -0.137 0.000 2.307 163 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 163 V C 2.398 178.483 176.094 -0.016 0.000 1.045 163 V CA 2.079 64.338 62.300 -0.068 0.000 1.024 163 V CB -0.661 31.132 31.823 -0.051 0.000 0.651 163 V HN 0.560 nan 8.190 nan 0.000 0.449 164 M N -0.704 118.902 119.600 0.011 0.000 2.159 164 M HA -0.245 4.235 4.480 -0.000 0.000 0.263 164 M C 2.325 178.627 176.300 0.002 0.000 1.063 164 M CA 1.887 57.233 55.300 0.078 0.000 1.110 164 M CB -0.460 32.285 32.600 0.242 0.000 1.374 164 M HN 0.365 nan 8.290 nan 0.000 0.411 165 Q N 0.032 119.757 119.800 -0.125 0.000 2.079 165 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 165 Q C 2.274 178.194 176.000 -0.134 0.000 0.974 165 Q CA 1.519 57.244 55.803 -0.131 0.000 0.840 165 Q CB -0.304 28.398 28.738 -0.060 0.000 0.898 165 Q HN 0.588 nan 8.270 nan 0.000 0.430 166 A N 0.992 123.761 122.820 -0.085 0.000 2.019 166 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 166 A C 2.081 179.559 177.584 -0.175 0.000 1.164 166 A CA 1.677 53.589 52.037 -0.209 0.000 0.644 166 A CB -0.558 18.398 19.000 -0.072 0.000 0.805 166 A HN 0.481 nan 8.150 nan 0.000 0.449 167 T N -2.313 112.176 114.554 -0.107 0.000 3.086 167 T HA 0.097 4.447 4.350 -0.000 0.000 0.250 167 T C 0.504 175.139 174.700 -0.110 0.000 1.074 167 T CA -0.145 61.901 62.100 -0.090 0.000 0.988 167 T CB -0.496 68.348 68.868 -0.040 0.000 0.988 167 T HN 0.414 nan 8.240 nan 0.000 0.530 168 N N 1.719 120.316 118.700 -0.171 0.000 2.470 168 N HA 0.104 4.844 4.740 -0.000 0.000 0.268 168 N C 1.139 176.482 175.510 -0.279 0.000 1.136 168 N CA -0.246 52.639 53.050 -0.276 0.000 0.961 168 N CB 0.887 39.015 38.487 -0.598 0.000 1.067 168 N HN 0.235 nan 8.380 nan 0.000 0.468 169 R N 2.743 123.116 120.500 -0.212 0.000 2.105 169 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 169 R C 0.821 177.005 176.300 -0.192 0.000 1.135 169 R CA 1.777 57.775 56.100 -0.169 0.000 0.967 169 R CB 0.248 30.477 30.300 -0.119 0.000 0.861 169 R HN 0.621 nan 8.270 nan 0.000 0.442 170 E N -0.113 119.945 120.200 -0.236 0.000 2.072 170 E HA -0.062 4.287 4.350 -0.000 0.000 0.190 170 E C 1.767 178.225 176.600 -0.236 0.000 0.982 170 E CA 1.313 57.587 56.400 -0.210 0.000 0.803 170 E CB -0.234 29.341 29.700 -0.208 0.000 0.755 170 E HN 0.391 nan 8.360 nan 0.000 0.453 171 A N 0.936 123.547 122.820 -0.347 0.000 1.933 171 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 171 A C 2.152 179.551 177.584 -0.309 0.000 1.175 171 A CA 1.644 53.485 52.037 -0.326 0.000 0.628 171 A CB -0.443 18.324 19.000 -0.388 0.000 0.814 171 A HN 0.112 nan 8.150 nan 0.000 0.444 172 R N 0.514 120.837 120.500 -0.294 0.000 2.120 172 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 172 R C 2.186 178.376 176.300 -0.183 0.000 1.123 172 R CA 1.884 57.830 56.100 -0.257 0.000 0.975 172 R CB -0.239 29.935 30.300 -0.211 0.000 0.866 172 R HN 0.718 nan 8.270 nan 0.000 0.446 173 K N -0.589 119.720 120.400 -0.153 0.000 2.148 173 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 173 K C 1.847 178.393 176.600 -0.089 0.000 1.050 173 K CA 0.826 57.048 56.287 -0.109 0.000 0.942 173 K CB -0.047 32.396 32.500 -0.094 0.000 0.724 173 K HN -0.034 nan 8.250 nan 0.000 0.446 174 R N 1.292 121.734 120.500 -0.096 0.000 2.073 174 R HA 0.077 4.417 4.340 -0.000 0.000 0.229 174 R C 2.378 178.673 176.300 -0.009 0.000 1.120 174 R CA 0.979 57.065 56.100 -0.024 0.000 0.967 174 R CB -1.007 29.279 30.300 -0.023 0.000 0.862 174 R HN 0.299 nan 8.270 nan 0.000 0.436 175 L N 0.598 121.742 121.223 -0.132 0.000 2.012 175 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 175 L C 2.258 179.069 176.870 -0.097 0.000 1.073 175 L CA 1.628 56.402 54.840 -0.110 0.000 0.748 175 L CB -0.605 41.349 42.059 -0.175 0.000 0.891 175 L HN 0.124 nan 8.230 nan 0.000 0.431 176 S N 0.065 115.718 115.700 -0.078 0.000 2.399 176 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 176 S C 2.164 176.710 174.600 -0.090 0.000 1.022 176 S CA 1.145 59.306 58.200 -0.066 0.000 0.983 176 S CB -0.351 62.809 63.200 -0.067 0.000 0.803 176 S HN 0.509 nan 8.310 nan 0.000 0.480 177 A N 0.536 123.305 122.820 -0.085 0.000 2.015 177 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 177 A C 1.555 178.989 177.584 -0.251 0.000 1.163 177 A CA 0.948 52.903 52.037 -0.137 0.000 0.646 177 A CB -0.671 18.257 19.000 -0.120 0.000 0.806 177 A HN 0.474 nan 8.150 nan 0.000 0.448 178 F N 0.564 120.228 119.950 -0.476 0.000 2.811 178 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 178 F C 2.364 177.817 175.800 -0.578 0.000 1.151 178 F CA 1.331 58.915 58.000 -0.694 0.000 1.412 178 F CB -0.094 38.064 39.000 -1.403 0.000 1.113 178 F HN 0.325 nan 8.300 nan 0.000 0.579 179 T N -3.020 111.413 114.554 -0.201 0.000 3.129 179 T HA -0.035 4.314 4.350 -0.000 0.000 0.251 179 T C 0.905 175.596 174.700 -0.016 0.000 1.117 179 T CA -0.213 61.886 62.100 -0.001 0.000 1.034 179 T CB -0.259 68.647 68.868 0.062 0.000 0.968 179 T HN 0.279 nan 8.240 nan 0.000 0.526 180 Q N 1.240 120.988 119.800 -0.086 0.000 2.361 180 Q HA 0.227 4.566 4.340 -0.000 0.000 0.276 180 Q C -0.390 175.579 176.000 -0.051 0.000 1.022 180 Q CA -0.435 55.323 55.803 -0.075 0.000 0.898 180 Q CB 0.530 29.199 28.738 -0.114 0.000 1.246 180 Q HN 0.572 nan 8.270 nan 0.000 0.410 181 L N 4.233 125.436 121.223 -0.034 0.000 2.410 181 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 181 L C -0.901 175.946 176.870 -0.039 0.000 1.152 181 L CA 0.307 55.131 54.840 -0.026 0.000 0.855 181 L CB 0.352 42.398 42.059 -0.021 0.000 1.129 181 L HN 0.499 nan 8.230 nan 0.000 0.463 182 K N 6.445 126.825 120.400 -0.034 0.000 2.541 182 K HA 0.407 4.727 4.320 -0.000 0.000 0.250 182 K C -0.750 175.834 176.600 -0.027 0.000 0.950 182 K CA -0.544 55.719 56.287 -0.040 0.000 0.805 182 K CB 1.911 34.378 32.500 -0.055 0.000 1.166 182 K HN 0.622 nan 8.250 nan 0.000 0.430 183 L N 0.000 121.207 121.223 -0.026 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502