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 1qvu_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK CKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.521 175.510 0.018 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 L N 0.886 122.115 121.223 0.009 0.000 2.803 3 L HA 0.303 4.643 4.340 -0.000 0.000 0.246 3 L C 1.444 178.301 176.870 -0.022 0.000 1.100 3 L CA 0.766 55.621 54.840 0.025 0.000 0.919 3 L CB -0.387 41.717 42.059 0.075 0.000 1.285 3 L HN 0.651 nan 8.230 nan 0.000 0.522 4 K N -0.181 120.121 120.400 -0.163 0.000 2.393 4 K HA -0.007 4.313 4.320 -0.000 0.000 0.193 4 K C 0.470 177.081 176.600 0.019 0.000 1.026 4 K CA 0.521 56.634 56.287 -0.291 0.000 1.064 4 K CB 0.571 32.538 32.500 -0.887 0.000 0.833 4 K HN 0.262 nan 8.250 nan 0.000 0.521 5 D N 0.248 120.653 120.400 0.009 0.000 2.379 5 D HA -0.062 4.578 4.640 -0.000 0.000 0.218 5 D C 1.623 177.947 176.300 0.039 0.000 1.006 5 D CA 0.419 54.444 54.000 0.041 0.000 0.893 5 D CB 0.304 41.118 40.800 0.024 0.000 1.019 5 D HN 0.043 nan 8.370 nan 0.000 0.503 6 K N 1.799 122.218 120.400 0.031 0.000 2.002 6 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 6 K C 2.033 178.646 176.600 0.021 0.000 1.048 6 K CA 1.027 57.328 56.287 0.024 0.000 0.930 6 K CB -0.529 31.986 32.500 0.026 0.000 0.714 6 K HN 0.045 nan 8.250 nan 0.000 0.438 7 I N 0.461 121.060 120.570 0.048 0.000 2.163 7 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 7 I C 2.243 178.331 176.117 -0.048 0.000 1.085 7 I CA 1.284 62.604 61.300 0.033 0.000 1.347 7 I CB -0.288 37.807 38.000 0.158 0.000 1.044 7 I HN 0.151 nan 8.210 nan 0.000 0.408 8 L N 0.382 121.598 121.223 -0.011 0.000 2.083 8 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 8 L C 2.625 179.474 176.870 -0.035 0.000 1.083 8 L CA 1.631 56.433 54.840 -0.063 0.000 0.752 8 L CB -0.932 41.144 42.059 0.028 0.000 0.899 8 L HN 0.316 nan 8.230 nan 0.000 0.433 9 G N -0.948 107.846 108.800 -0.009 0.000 2.394 9 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 9 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 9 G C 1.601 176.482 174.900 -0.033 0.000 1.176 9 G CA 0.712 45.808 45.100 -0.006 0.000 0.786 9 G HN 0.145 nan 8.290 nan 0.000 0.533 10 V N 1.666 121.552 119.914 -0.047 0.000 2.287 10 V HA -0.171 3.948 4.120 -0.000 0.000 0.248 10 V C 3.365 179.379 176.094 -0.133 0.000 1.053 10 V CA 2.232 64.488 62.300 -0.072 0.000 1.027 10 V CB -0.841 30.944 31.823 -0.064 0.000 0.646 10 V HN 0.471 nan 8.190 nan 0.000 0.447 11 A N -0.384 122.327 122.820 -0.181 0.000 1.902 11 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 11 A C 2.353 179.748 177.584 -0.314 0.000 1.181 11 A CA 2.205 54.026 52.037 -0.360 0.000 0.623 11 A CB -0.544 18.250 19.000 -0.342 0.000 0.818 11 A HN 0.546 nan 8.150 nan 0.000 0.443 12 K N -0.413 119.949 120.400 -0.063 0.000 2.063 12 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 12 K C 1.969 178.598 176.600 0.048 0.000 1.048 12 K CA 1.927 58.263 56.287 0.083 0.000 0.928 12 K CB -0.146 32.381 32.500 0.046 0.000 0.713 12 K HN 0.353 nan 8.250 nan 0.000 0.442 13 E N 1.069 121.254 120.200 -0.024 0.000 2.106 13 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 13 E C 1.995 178.570 176.600 -0.041 0.000 0.984 13 E CA 1.061 57.445 56.400 -0.026 0.000 0.806 13 E CB -0.187 29.491 29.700 -0.037 0.000 0.750 13 E HN 0.380 nan 8.360 nan 0.000 0.458 14 L N -0.718 120.430 121.223 -0.126 0.000 2.044 14 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 14 L C 2.308 179.138 176.870 -0.066 0.000 1.075 14 L CA 1.055 55.802 54.840 -0.155 0.000 0.747 14 L CB -0.475 41.417 42.059 -0.279 0.000 0.903 14 L HN 0.185 nan 8.230 nan 0.000 0.435 15 F N 0.035 120.014 119.950 0.047 0.000 2.192 15 F HA -0.293 4.234 4.527 -0.000 0.000 0.301 15 F C 2.385 178.226 175.800 0.069 0.000 1.079 15 F CA 0.974 59.040 58.000 0.110 0.000 1.303 15 F CB -0.197 38.965 39.000 0.270 0.000 1.024 15 F HN 0.040 nan 8.300 nan 0.000 0.494 16 I N -0.177 120.512 120.570 0.198 0.000 2.406 16 I HA -0.233 3.937 4.170 -0.000 0.000 0.249 16 I C 2.449 178.590 176.117 0.040 0.000 1.122 16 I CA 1.067 62.413 61.300 0.078 0.000 1.431 16 I CB -0.328 37.684 38.000 0.021 0.000 1.087 16 I HN 0.054 nan 8.210 nan 0.000 0.424 17 K N 1.099 121.519 120.400 0.032 0.000 2.031 17 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 17 K C 1.154 177.768 176.600 0.023 0.000 1.049 17 K CA 1.444 57.740 56.287 0.015 0.000 0.939 17 K CB 0.153 32.651 32.500 -0.004 0.000 0.717 17 K HN 0.280 nan 8.250 nan 0.000 0.438 18 N N 0.043 118.765 118.700 0.036 0.000 2.184 18 N HA 0.128 4.868 4.740 -0.000 0.000 0.206 18 N C 0.166 175.718 175.510 0.071 0.000 1.151 18 N CA 0.688 53.760 53.050 0.037 0.000 0.878 18 N CB 1.225 39.718 38.487 0.010 0.000 1.014 18 N HN 0.379 nan 8.380 nan 0.000 0.512 19 G N 1.141 110.014 108.800 0.122 0.000 2.829 19 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.628 19 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.628 19 G C 0.271 175.307 174.900 0.228 0.000 1.412 19 G CA -0.028 45.161 45.100 0.149 0.000 0.864 19 G HN 0.154 nan 8.290 nan 0.000 0.544 20 Y N 1.488 121.804 120.300 0.027 0.000 2.089 20 Y HA -0.144 4.406 4.550 -0.000 0.000 0.282 20 Y C 2.917 178.859 175.900 0.070 0.000 1.139 20 Y CA 2.721 60.796 58.100 -0.041 0.000 1.123 20 Y CB -0.337 37.914 38.460 -0.349 0.000 0.980 20 Y HN 0.568 nan 8.280 nan 0.000 0.493 21 N N 0.242 118.950 118.700 0.014 0.000 2.192 21 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 21 N C 1.720 177.190 175.510 -0.067 0.000 1.013 21 N CA 1.425 54.446 53.050 -0.049 0.000 0.863 21 N CB -0.627 37.872 38.487 0.019 0.000 0.990 21 N HN 0.505 nan 8.380 nan 0.000 0.430 22 A N -0.064 122.739 122.820 -0.030 0.000 2.132 22 A HA 0.087 4.407 4.320 -0.000 0.000 0.213 22 A C 0.883 178.437 177.584 -0.049 0.000 1.154 22 A CA 0.326 52.346 52.037 -0.028 0.000 0.753 22 A CB -0.121 18.875 19.000 -0.006 0.000 0.826 22 A HN 0.129 nan 8.150 nan 0.000 0.469 23 T N 2.244 116.764 114.554 -0.057 0.000 2.749 23 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 23 T C 0.131 174.759 174.700 -0.120 0.000 0.936 23 T CA 0.239 62.272 62.100 -0.111 0.000 1.060 23 T CB 0.778 69.534 68.868 -0.187 0.000 0.904 23 T HN 0.453 nan 8.240 nan 0.000 0.500 24 T N -0.736 113.758 114.554 -0.100 0.000 2.932 24 T HA 0.389 4.739 4.350 -0.000 0.000 0.289 24 T C 1.831 176.507 174.700 -0.041 0.000 1.039 24 T CA -0.636 61.429 62.100 -0.058 0.000 1.024 24 T CB 1.357 70.208 68.868 -0.030 0.000 1.090 24 T HN 0.540 nan 8.240 nan 0.000 0.496 25 T N -0.720 113.847 114.554 0.021 0.000 2.737 25 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 25 T C 2.249 176.967 174.700 0.029 0.000 1.040 25 T CA 1.630 63.765 62.100 0.059 0.000 1.142 25 T CB -1.362 67.598 68.868 0.153 0.000 0.861 25 T HN 0.828 nan 8.240 nan 0.000 0.456 26 G N 1.245 110.056 108.800 0.018 0.000 2.514 26 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.217 26 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.217 26 G C 1.449 176.341 174.900 -0.014 0.000 1.198 26 G CA 1.063 46.166 45.100 0.004 0.000 0.780 26 G HN 0.690 nan 8.290 nan 0.000 0.565 27 E N -0.018 120.162 120.200 -0.033 0.000 2.110 27 E HA -0.078 4.271 4.350 -0.000 0.000 0.193 27 E C 2.569 179.130 176.600 -0.064 0.000 0.988 27 E CA 0.552 56.923 56.400 -0.048 0.000 0.804 27 E CB -0.185 29.477 29.700 -0.063 0.000 0.745 27 E HN 0.532 nan 8.360 nan 0.000 0.458 28 I N 0.475 120.993 120.570 -0.085 0.000 2.163 28 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 28 I C 2.397 178.486 176.117 -0.047 0.000 1.085 28 I CA 0.921 62.157 61.300 -0.106 0.000 1.347 28 I CB -0.280 37.642 38.000 -0.129 0.000 1.044 28 I HN 0.098 nan 8.210 nan 0.000 0.408 29 V N 1.823 121.732 119.914 -0.008 0.000 2.223 29 V HA -0.302 3.818 4.120 -0.000 0.000 0.244 29 V C 2.416 178.516 176.094 0.010 0.000 1.045 29 V CA 2.427 64.739 62.300 0.021 0.000 1.000 29 V CB -0.814 31.031 31.823 0.037 0.000 0.635 29 V HN 0.542 nan 8.190 nan 0.000 0.445 30 K N -0.042 120.358 120.400 -0.000 0.000 2.519 30 K HA -0.145 4.175 4.320 -0.000 0.000 0.196 30 K C 1.701 178.296 176.600 -0.008 0.000 1.041 30 K CA 1.410 57.695 56.287 -0.003 0.000 0.954 30 K CB -0.184 32.312 32.500 -0.007 0.000 0.774 30 K HN 0.356 nan 8.250 nan 0.000 0.480 31 L N 1.090 122.303 121.223 -0.017 0.000 2.554 31 L HA 0.131 4.471 4.340 -0.000 0.000 0.225 31 L C 1.190 178.050 176.870 -0.016 0.000 1.104 31 L CA 0.773 55.599 54.840 -0.023 0.000 0.866 31 L CB 0.638 42.672 42.059 -0.041 0.000 1.047 31 L HN 0.397 nan 8.230 nan 0.000 0.468 32 S N -2.673 113.023 115.700 -0.006 0.000 2.730 32 S HA 0.250 4.719 4.470 -0.000 0.000 0.244 32 S C 0.026 174.639 174.600 0.022 0.000 1.022 32 S CA -0.469 57.734 58.200 0.006 0.000 1.014 32 S CB -0.086 63.119 63.200 0.009 0.000 0.963 32 S HN 0.247 nan 8.310 nan 0.000 0.540 33 E N 0.912 121.123 120.200 0.018 0.000 2.708 33 E HA -0.099 4.251 4.350 -0.000 0.000 0.150 33 E C -0.259 176.364 176.600 0.038 0.000 1.853 33 E CA 0.927 57.341 56.400 0.023 0.000 0.643 33 E CB -1.575 28.137 29.700 0.019 0.000 1.078 33 E HN 0.506 nan 8.360 nan 0.000 0.345 34 S N -0.052 115.673 115.700 0.042 0.000 2.930 34 S HA 0.790 5.260 4.470 -0.000 0.000 0.306 34 S C -1.421 173.207 174.600 0.047 0.000 1.238 34 S CA 0.012 58.249 58.200 0.061 0.000 1.000 34 S CB 1.829 65.089 63.200 0.099 0.000 1.342 34 S HN 0.457 nan 8.310 nan 0.000 0.575 35 S N -0.023 115.713 115.700 0.059 0.000 2.564 35 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 35 S C 0.277 174.891 174.600 0.023 0.000 1.124 35 S CA -0.410 57.803 58.200 0.023 0.000 0.869 35 S CB 1.723 64.924 63.200 0.001 0.000 1.105 35 S HN 0.749 nan 8.310 nan 0.000 0.472 36 K N 2.088 122.462 120.400 -0.043 0.000 2.211 36 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 36 K C 1.705 178.134 176.600 -0.286 0.000 1.047 36 K CA 1.871 58.083 56.287 -0.124 0.000 0.935 36 K CB -0.791 31.575 32.500 -0.222 0.000 0.728 36 K HN 0.734 nan 8.250 nan 0.000 0.452 37 G N 1.182 109.853 108.800 -0.216 0.000 2.402 37 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 37 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 37 G C 1.404 176.352 174.900 0.080 0.000 1.162 37 G CA 0.582 45.591 45.100 -0.152 0.000 0.777 37 G HN 0.316 nan 8.290 nan 0.000 0.539 38 N N 0.837 119.607 118.700 0.116 0.000 2.013 38 N HA -0.084 4.656 4.740 -0.000 0.000 0.195 38 N C 2.345 178.070 175.510 0.359 0.000 1.051 38 N CA 1.334 54.528 53.050 0.239 0.000 0.851 38 N CB -0.538 38.082 38.487 0.222 0.000 1.044 38 N HN 0.297 nan 8.380 nan 0.000 0.422 39 L N 0.102 121.557 121.223 0.387 0.000 2.089 39 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 39 L C 2.177 179.410 176.870 0.606 0.000 1.079 39 L CA 1.421 56.604 54.840 0.571 0.000 0.758 39 L CB -0.351 41.998 42.059 0.485 0.000 0.891 39 L HN 0.264 nan 8.230 nan 0.000 0.433 40 Y N -1.842 118.600 120.300 0.237 0.000 2.163 40 Y HA -0.291 4.258 4.550 -0.000 0.000 0.288 40 Y C 2.390 178.364 175.900 0.124 0.000 1.136 40 Y CA 1.272 59.478 58.100 0.177 0.000 1.147 40 Y CB -1.140 37.403 38.460 0.138 0.000 0.987 40 Y HN 0.228 nan 8.280 nan 0.000 0.509 41 Y N 0.223 120.611 120.300 0.148 0.000 2.151 41 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 41 Y C 2.475 178.247 175.900 -0.214 0.000 1.166 41 Y CA 2.083 60.142 58.100 -0.068 0.000 1.163 41 Y CB -0.691 37.666 38.460 -0.172 0.000 0.974 41 Y HN 0.196 nan 8.280 nan 0.000 0.511 42 H N -2.030 116.824 119.070 -0.360 0.000 2.431 42 H HA 0.050 4.605 4.556 -0.000 0.000 0.295 42 H C 1.406 176.203 175.328 -0.886 0.000 1.038 42 H CA 1.792 57.346 56.048 -0.822 0.000 1.360 42 H CB -0.192 28.903 29.762 -1.112 0.000 1.433 42 H HN 0.445 nan 8.280 nan 0.000 0.536 43 F N -0.527 119.497 119.950 0.123 0.000 2.747 43 F HA 0.171 4.698 4.527 -0.000 0.000 0.305 43 F C 1.130 176.941 175.800 0.018 0.000 1.065 43 F CA -0.112 57.932 58.000 0.073 0.000 1.230 43 F CB 0.764 39.828 39.000 0.108 0.000 1.027 43 F HN -0.122 nan 8.300 nan 0.000 0.607 44 K N -0.751 119.735 120.400 0.143 0.000 8.616 44 K HA -0.220 4.100 4.320 -0.000 0.000 0.323 44 K C 0.524 176.983 176.600 -0.235 0.000 1.244 44 K CA 1.351 57.610 56.287 -0.047 0.000 1.244 44 K CB -1.545 30.939 32.500 -0.028 0.000 0.594 44 K HN 0.139 nan 8.250 nan 0.000 0.795 45 T N 0.718 115.203 114.554 -0.116 0.000 2.907 45 T HA 0.307 4.657 4.350 -0.000 0.000 0.284 45 T C 0.864 175.602 174.700 0.064 0.000 1.004 45 T CA 0.013 62.048 62.100 -0.109 0.000 1.063 45 T CB 1.491 70.316 68.868 -0.071 0.000 0.992 45 T HN 0.426 nan 8.240 nan 0.000 0.483 46 K N 1.781 122.256 120.400 0.125 0.000 2.103 46 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 46 K C 1.778 178.587 176.600 0.348 0.000 1.048 46 K CA 2.275 58.708 56.287 0.244 0.000 0.930 46 K CB -0.073 32.578 32.500 0.252 0.000 0.716 46 K HN 0.818 nan 8.250 nan 0.000 0.444 47 E N -0.014 120.383 120.200 0.328 0.000 2.401 47 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 47 E C 1.393 178.134 176.600 0.235 0.000 1.023 47 E CA 1.505 58.128 56.400 0.370 0.000 0.859 47 E CB -0.171 29.473 29.700 -0.094 0.000 0.780 47 E HN 0.287 nan 8.360 nan 0.000 0.523 48 N N -0.548 118.246 118.700 0.157 0.000 2.402 48 N HA -0.005 4.734 4.740 -0.000 0.000 0.174 48 N C 1.378 176.963 175.510 0.125 0.000 1.027 48 N CA 0.533 53.653 53.050 0.115 0.000 0.891 48 N CB -0.058 38.489 38.487 0.100 0.000 1.016 48 N HN 0.252 nan 8.380 nan 0.000 0.439 49 L N -0.011 121.296 121.223 0.140 0.000 2.042 49 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 49 L C 1.840 178.730 176.870 0.035 0.000 1.076 49 L CA 1.669 56.495 54.840 -0.023 0.000 0.749 49 L CB -1.178 40.820 42.059 -0.102 0.000 0.893 49 L HN 0.229 nan 8.230 nan 0.000 0.432 50 F N -0.649 119.264 119.950 -0.062 0.000 2.146 50 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 50 F C 2.169 177.727 175.800 -0.403 0.000 1.096 50 F CA 1.493 59.290 58.000 -0.339 0.000 1.275 50 F CB -0.090 38.523 39.000 -0.644 0.000 1.008 50 F HN 0.038 nan 8.300 nan 0.000 0.480 51 L N -0.015 121.063 121.223 -0.242 0.000 2.131 51 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 51 L C 2.404 179.169 176.870 -0.176 0.000 1.092 51 L CA 1.629 56.326 54.840 -0.239 0.000 0.759 51 L CB -0.558 41.469 42.059 -0.052 0.000 0.903 51 L HN 0.291 nan 8.230 nan 0.000 0.435 52 E N 0.483 120.623 120.200 -0.100 0.000 2.016 52 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 52 E C 2.339 178.878 176.600 -0.102 0.000 0.985 52 E CA 0.804 57.182 56.400 -0.036 0.000 0.802 52 E CB 0.153 29.901 29.700 0.079 0.000 0.762 52 E HN 0.278 nan 8.360 nan 0.000 0.448 53 I N 1.284 121.756 120.570 -0.163 0.000 2.185 53 I HA -0.285 3.884 4.170 -0.000 0.000 0.246 53 I C 2.491 178.459 176.117 -0.249 0.000 1.088 53 I CA 0.985 62.175 61.300 -0.183 0.000 1.347 53 I CB -0.760 37.103 38.000 -0.228 0.000 1.041 53 I HN 0.310 nan 8.210 nan 0.000 0.415 54 L N 0.784 121.760 121.223 -0.411 0.000 2.141 54 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 54 L C 2.136 178.932 176.870 -0.123 0.000 1.094 54 L CA 1.690 56.317 54.840 -0.354 0.000 0.763 54 L CB -1.018 40.740 42.059 -0.502 0.000 0.908 54 L HN 0.255 nan 8.230 nan 0.000 0.437 55 N N -0.809 117.836 118.700 -0.091 0.000 2.290 55 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 55 N C 1.774 177.280 175.510 -0.007 0.000 1.016 55 N CA 0.748 53.783 53.050 -0.026 0.000 0.871 55 N CB 0.236 38.714 38.487 -0.015 0.000 0.987 55 N HN 0.200 nan 8.380 nan 0.000 0.431 56 I N 2.051 122.612 120.570 -0.016 0.000 2.179 56 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 56 I C 2.157 178.283 176.117 0.016 0.000 1.088 56 I CA 1.230 62.531 61.300 0.001 0.000 1.357 56 I CB -0.942 37.064 38.000 0.010 0.000 1.051 56 I HN 0.134 nan 8.210 nan 0.000 0.409 57 E N 0.691 120.920 120.200 0.048 0.000 2.031 57 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 57 E C 2.031 178.733 176.600 0.170 0.000 0.994 57 E CA 0.856 57.344 56.400 0.146 0.000 0.800 57 E CB -0.224 29.569 29.700 0.155 0.000 0.752 57 E HN 0.437 nan 8.360 nan 0.000 0.447 58 E N 0.659 120.949 120.200 0.151 0.000 2.187 58 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 58 E C 2.140 178.789 176.600 0.082 0.000 1.004 58 E CA 1.508 57.975 56.400 0.112 0.000 0.813 58 E CB -0.129 29.601 29.700 0.050 0.000 0.736 58 E HN 0.235 nan 8.360 nan 0.000 0.468 59 S N 0.460 116.176 115.700 0.027 0.000 2.371 59 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 59 S C 1.803 176.360 174.600 -0.071 0.000 1.036 59 S CA 0.548 58.739 58.200 -0.015 0.000 0.965 59 S CB -0.071 63.114 63.200 -0.025 0.000 0.845 59 S HN 0.086 nan 8.310 nan 0.000 0.475 60 K N 0.107 120.403 120.400 -0.172 0.000 2.281 60 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 60 K C 1.837 178.246 176.600 -0.319 0.000 1.046 60 K CA 1.218 57.248 56.287 -0.429 0.000 0.938 60 K CB -0.222 31.702 32.500 -0.959 0.000 0.737 60 K HN 0.746 nan 8.250 nan 0.000 0.458 61 W N 1.389 122.568 121.300 -0.201 0.000 2.640 61 W HA -0.064 4.597 4.660 0.000 0.000 0.268 61 W C 1.584 178.177 176.519 0.123 0.000 1.263 61 W CA 0.415 57.791 57.345 0.052 0.000 1.344 61 W CB 0.317 29.881 29.460 0.173 0.000 1.093 61 W HN 0.102 nan 8.180 nan 0.000 0.603 62 Q N 0.769 120.468 119.800 -0.167 0.000 2.354 62 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 62 Q C 2.165 178.085 176.000 -0.133 0.000 0.933 62 Q CA 1.279 56.958 55.803 -0.207 0.000 0.901 62 Q CB -0.058 28.645 28.738 -0.058 0.000 1.007 62 Q HN 0.382 nan 8.270 nan 0.000 0.495 63 E N 0.282 120.414 120.200 -0.113 0.000 2.021 63 E HA -0.239 4.110 4.350 -0.000 0.000 0.189 63 E C 1.937 178.488 176.600 -0.082 0.000 0.980 63 E CA 0.775 57.122 56.400 -0.089 0.000 0.803 63 E CB -0.102 29.548 29.700 -0.083 0.000 0.766 63 E HN 0.367 nan 8.360 nan 0.000 0.449 64 Q N 0.061 119.827 119.800 -0.056 0.000 2.268 64 Q HA -0.205 4.135 4.340 -0.000 0.000 0.210 64 Q C 1.814 177.808 176.000 -0.010 0.000 0.988 64 Q CA 1.864 57.688 55.803 0.035 0.000 0.883 64 Q CB -0.293 28.587 28.738 0.236 0.000 0.911 64 Q HN 0.604 nan 8.270 nan 0.000 0.430 65 W N 0.825 121.882 121.300 -0.405 0.000 2.480 65 W HA -0.132 4.528 4.660 -0.000 0.000 0.299 65 W C 1.804 178.197 176.519 -0.210 0.000 1.187 65 W CA 1.162 58.258 57.345 -0.415 0.000 1.347 65 W CB -0.008 29.054 29.460 -0.664 0.000 1.121 65 W HN 0.046 nan 8.180 nan 0.000 0.533 66 K N 1.494 121.718 120.400 -0.294 0.000 2.074 66 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 66 K C 1.989 178.387 176.600 -0.337 0.000 1.048 66 K CA 2.120 58.181 56.287 -0.376 0.000 0.926 66 K CB -0.478 31.911 32.500 -0.186 0.000 0.713 66 K HN 0.049 nan 8.250 nan 0.000 0.444 67 K N 0.351 120.623 120.400 -0.213 0.000 1.985 67 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 67 K C 1.481 177.974 176.600 -0.179 0.000 1.047 67 K CA 1.894 58.090 56.287 -0.151 0.000 0.932 67 K CB -0.156 32.300 32.500 -0.073 0.000 0.716 67 K HN 0.377 nan 8.250 nan 0.000 0.439 68 E N 1.214 121.311 120.200 -0.171 0.000 2.403 68 E HA -0.093 4.257 4.350 -0.000 0.000 0.187 68 E C 1.416 177.818 176.600 -0.329 0.000 1.073 68 E CA 0.030 56.345 56.400 -0.141 0.000 0.888 68 E CB 0.056 29.768 29.700 0.019 0.000 1.035 68 E HN 0.426 nan 8.360 nan 0.000 0.471 69 Q N -0.007 119.420 119.800 -0.622 0.000 2.408 69 Q HA 0.015 4.355 4.340 -0.000 0.000 0.205 69 Q C 1.543 177.268 176.000 -0.458 0.000 0.919 69 Q CA 0.187 55.423 55.803 -0.945 0.000 0.932 69 Q CB 0.028 27.853 28.738 -1.522 0.000 1.058 69 Q HN 0.121 nan 8.270 nan 0.000 0.517 70 I N 1.998 122.386 120.570 -0.303 0.000 2.315 70 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 70 I C 1.571 177.620 176.117 -0.113 0.000 1.117 70 I CA 1.337 62.530 61.300 -0.178 0.000 1.404 70 I CB -0.228 37.687 38.000 -0.142 0.000 1.071 70 I HN 0.105 nan 8.210 nan 0.000 0.419 71 K N 0.462 120.805 120.400 -0.095 0.000 2.675 71 K HA -0.020 4.300 4.320 -0.000 0.000 0.194 71 K C 0.460 177.049 176.600 -0.017 0.000 1.029 71 K CA 0.501 56.763 56.287 -0.043 0.000 0.980 71 K CB -0.892 31.596 32.500 -0.020 0.000 0.803 71 K HN 0.554 nan 8.250 nan 0.000 0.493 72 C N 1.703 120.986 119.300 -0.029 0.000 2.383 72 C HA 0.308 4.768 4.460 -0.000 0.000 0.330 72 C C 1.422 176.413 174.990 0.003 0.000 1.168 72 C CA -1.095 57.934 59.018 0.018 0.000 1.374 72 C CB 0.865 28.650 27.740 0.075 0.000 2.014 72 C HN 0.408 nan 8.230 nan 0.000 0.439 73 K N 2.785 123.189 120.400 0.007 0.000 1.965 73 K HA 0.005 4.325 4.320 -0.000 0.000 0.214 73 K C 1.044 177.645 176.600 0.002 0.000 1.046 73 K CA 2.172 58.456 56.287 -0.005 0.000 0.944 73 K CB -0.738 31.758 32.500 -0.007 0.000 0.726 73 K HN 0.741 nan 8.250 nan 0.000 0.441 74 T N -1.441 113.127 114.554 0.023 0.000 2.770 74 T HA 0.140 4.490 4.350 -0.000 0.000 0.281 74 T C 0.641 175.386 174.700 0.076 0.000 0.981 74 T CA -0.198 61.914 62.100 0.021 0.000 0.955 74 T CB 0.911 69.791 68.868 0.021 0.000 1.060 74 T HN 0.305 nan 8.240 nan 0.000 0.531 75 N N -0.816 117.916 118.700 0.054 0.000 2.416 75 N HA 0.083 4.823 4.740 -0.000 0.000 0.177 75 N C 1.956 177.714 175.510 0.413 0.000 1.036 75 N CA 0.076 53.236 53.050 0.184 0.000 0.901 75 N CB -0.136 38.406 38.487 0.092 0.000 0.976 75 N HN 0.628 nan 8.380 nan 0.000 0.444 76 R N 1.335 122.070 120.500 0.392 0.000 2.152 76 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 76 R C 1.315 177.965 176.300 0.583 0.000 1.117 76 R CA 1.276 57.724 56.100 0.580 0.000 0.981 76 R CB 0.116 30.695 30.300 0.464 0.000 0.870 76 R HN 0.314 nan 8.270 nan 0.000 0.451 77 E N -0.153 120.278 120.200 0.386 0.000 2.086 77 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 77 E C 1.742 178.570 176.600 0.381 0.000 0.975 77 E CA 0.864 57.464 56.400 0.334 0.000 0.813 77 E CB 0.209 30.013 29.700 0.174 0.000 0.768 77 E HN 0.285 nan 8.360 nan 0.000 0.457 78 K N 0.355 120.974 120.400 0.364 0.000 2.063 78 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 78 K C 2.006 178.883 176.600 0.461 0.000 1.048 78 K CA 1.062 57.633 56.287 0.473 0.000 0.928 78 K CB -0.248 32.493 32.500 0.402 0.000 0.713 78 K HN 0.055 nan 8.250 nan 0.000 0.442 79 F N 1.302 121.380 119.950 0.213 0.000 2.026 79 F HA -0.270 4.257 4.527 -0.000 0.000 0.296 79 F C 2.049 177.927 175.800 0.129 0.000 1.133 79 F CA 1.421 59.449 58.000 0.047 0.000 1.188 79 F CB -0.837 38.124 39.000 -0.065 0.000 0.968 79 F HN -0.042 nan 8.300 nan 0.000 0.476 80 Y N -0.212 120.142 120.300 0.090 0.000 2.139 80 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 80 Y C 2.398 178.306 175.900 0.013 0.000 1.179 80 Y CA 1.936 60.040 58.100 0.006 0.000 1.161 80 Y CB -0.905 37.626 38.460 0.118 0.000 0.970 80 Y HN 0.199 nan 8.280 nan 0.000 0.511 81 L N -1.459 119.946 121.223 0.303 0.000 2.056 81 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 81 L C 2.202 179.170 176.870 0.163 0.000 1.078 81 L CA 1.538 56.553 54.840 0.292 0.000 0.749 81 L CB -0.868 41.459 42.059 0.447 0.000 0.901 81 L HN 0.274 nan 8.230 nan 0.000 0.433 82 Y N 0.745 120.931 120.300 -0.189 0.000 2.070 82 Y HA -0.326 4.223 4.550 -0.000 0.000 0.280 82 Y C 2.342 178.055 175.900 -0.311 0.000 1.148 82 Y CA 2.386 60.092 58.100 -0.657 0.000 1.125 82 Y CB -0.568 37.255 38.460 -1.062 0.000 0.975 82 Y HN 0.373 nan 8.280 nan 0.000 0.492 83 N N -0.246 118.340 118.700 -0.189 0.000 2.132 83 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 83 N C 1.718 177.119 175.510 -0.181 0.000 1.015 83 N CA 1.494 54.435 53.050 -0.181 0.000 0.864 83 N CB -0.253 38.107 38.487 -0.212 0.000 1.006 83 N HN 0.548 nan 8.380 nan 0.000 0.430 84 E N 0.805 120.946 120.200 -0.099 0.000 2.046 84 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 84 E C 2.090 178.633 176.600 -0.094 0.000 0.982 84 E CA 0.490 56.859 56.400 -0.052 0.000 0.800 84 E CB 0.079 29.803 29.700 0.039 0.000 0.756 84 E HN 0.285 nan 8.360 nan 0.000 0.449 85 L N 0.712 121.895 121.223 -0.066 0.000 2.079 85 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 85 L C 2.439 179.153 176.870 -0.260 0.000 1.081 85 L CA 0.762 55.595 54.840 -0.012 0.000 0.752 85 L CB -0.396 41.801 42.059 0.230 0.000 0.896 85 L HN 0.079 nan 8.230 nan 0.000 0.433 86 S N 0.304 115.674 115.700 -0.550 0.000 2.387 86 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 86 S C 1.948 176.077 174.600 -0.785 0.000 1.035 86 S CA 1.352 58.909 58.200 -1.071 0.000 1.014 86 S CB -0.354 62.151 63.200 -1.157 0.000 0.836 86 S HN 0.344 nan 8.310 nan 0.000 0.466 87 L N 0.954 121.920 121.223 -0.429 0.000 2.291 87 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 87 L C 2.539 179.295 176.870 -0.190 0.000 1.120 87 L CA 1.447 56.132 54.840 -0.259 0.000 0.799 87 L CB -0.451 41.519 42.059 -0.148 0.000 0.925 87 L HN 0.513 nan 8.230 nan 0.000 0.446 88 T N -6.481 107.964 114.554 -0.182 0.000 2.975 88 T HA 0.020 4.369 4.350 -0.000 0.000 0.257 88 T C 0.955 175.591 174.700 -0.107 0.000 1.003 88 T CA 0.030 62.066 62.100 -0.107 0.000 0.932 88 T CB -0.084 68.755 68.868 -0.049 0.000 1.087 88 T HN 0.058 nan 8.240 nan 0.000 0.512 89 T N 2.646 117.102 114.554 -0.163 0.000 2.906 89 T HA 0.030 4.380 4.350 -0.000 0.000 0.320 89 T C 1.149 175.752 174.700 -0.161 0.000 1.088 89 T CA 0.367 62.408 62.100 -0.098 0.000 1.120 89 T CB 0.712 69.468 68.868 -0.186 0.000 1.000 89 T HN 0.637 nan 8.240 nan 0.000 0.550 90 E N 2.269 122.320 120.200 -0.249 0.000 2.479 90 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 90 E C -0.612 175.722 176.600 -0.443 0.000 1.049 90 E CA -0.025 56.141 56.400 -0.391 0.000 0.870 90 E CB 0.028 29.413 29.700 -0.526 0.000 0.944 90 E HN 0.727 nan 8.360 nan 0.000 0.492 91 Y N -0.415 119.911 120.300 0.044 0.000 2.387 91 Y HA 0.229 4.779 4.550 0.000 0.000 0.336 91 Y C 0.349 176.298 175.900 0.082 0.000 1.067 91 Y CA -1.003 57.159 58.100 0.102 0.000 1.114 91 Y CB 0.900 39.526 38.460 0.277 0.000 1.208 91 Y HN 0.013 nan 8.280 nan 0.000 0.458 92 Y N 0.676 121.030 120.300 0.089 0.000 2.716 92 Y HA -0.589 3.961 4.550 0.000 0.000 0.483 92 Y C 1.411 177.163 175.900 -0.246 0.000 1.075 92 Y CA 2.087 60.121 58.100 -0.110 0.000 2.997 92 Y CB -1.649 36.726 38.460 -0.143 0.000 0.987 92 Y HN 0.692 nan 8.280 nan 0.000 0.578 93 Y N 0.671 120.759 120.300 -0.353 0.000 2.365 93 Y HA -0.184 4.366 4.550 -0.000 0.000 0.287 93 Y C -0.765 174.878 175.900 -0.428 0.000 1.162 93 Y CA 1.420 59.257 58.100 -0.440 0.000 1.260 93 Y CB -1.357 36.903 38.460 -0.333 0.000 0.976 93 Y HN 0.324 nan 8.280 nan 0.000 0.548 94 P HA -0.062 nan 4.420 nan 0.000 0.231 94 P C 0.970 178.119 177.300 -0.252 0.000 1.168 94 P CA 1.196 64.146 63.100 -0.250 0.000 0.779 94 P CB 0.123 31.714 31.700 -0.180 0.000 0.844 95 L N -1.550 119.484 121.223 -0.316 0.000 2.567 95 L HA 0.036 4.376 4.340 -0.000 0.000 0.225 95 L C 2.265 178.965 176.870 -0.283 0.000 1.119 95 L CA 0.272 54.964 54.840 -0.247 0.000 0.871 95 L CB -0.431 41.460 42.059 -0.279 0.000 1.036 95 L HN -0.118 nan 8.230 nan 0.000 0.459 96 Q N 0.927 120.467 119.800 -0.433 0.000 2.142 96 Q HA -0.317 4.023 4.340 -0.000 0.000 0.213 96 Q C 2.021 177.883 176.000 -0.229 0.000 1.004 96 Q CA 2.259 57.823 55.803 -0.398 0.000 0.883 96 Q CB -0.384 28.105 28.738 -0.416 0.000 0.939 96 Q HN 0.450 nan 8.270 nan 0.000 0.413 97 N N -0.934 117.649 118.700 -0.194 0.000 2.120 97 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 97 N C 1.428 176.915 175.510 -0.038 0.000 1.024 97 N CA 1.640 54.619 53.050 -0.117 0.000 0.852 97 N CB -0.134 38.290 38.487 -0.105 0.000 1.003 97 N HN 0.317 nan 8.380 nan 0.000 0.424 98 A N 0.904 123.727 122.820 0.004 0.000 1.968 98 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 98 A C 2.326 179.943 177.584 0.055 0.000 1.169 98 A CA 0.526 52.602 52.037 0.066 0.000 0.638 98 A CB -0.453 18.666 19.000 0.199 0.000 0.812 98 A HN 0.345 nan 8.150 nan 0.000 0.446 99 I N -0.524 120.107 120.570 0.102 0.000 2.454 99 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 99 I C 2.145 178.335 176.117 0.122 0.000 1.156 99 I CA 0.881 62.269 61.300 0.146 0.000 1.433 99 I CB -0.235 37.751 38.000 -0.025 0.000 1.082 99 I HN 0.293 nan 8.210 nan 0.000 0.432 100 I N 0.569 121.155 120.570 0.028 0.000 2.133 100 I HA -0.263 3.906 4.170 -0.000 0.000 0.238 100 I C 2.504 178.653 176.117 0.053 0.000 1.074 100 I CA 1.528 62.842 61.300 0.024 0.000 1.342 100 I CB -0.256 37.733 38.000 -0.018 0.000 1.053 100 I HN 0.140 nan 8.210 nan 0.000 0.404 101 E N 0.247 120.464 120.200 0.029 0.000 2.033 101 E HA -0.316 4.034 4.350 -0.000 0.000 0.199 101 E C 2.074 178.662 176.600 -0.021 0.000 1.011 101 E CA 1.983 58.395 56.400 0.020 0.000 0.815 101 E CB -0.306 29.431 29.700 0.062 0.000 0.755 101 E HN 0.410 nan 8.360 nan 0.000 0.451 102 F N -0.232 119.528 119.950 -0.317 0.000 2.287 102 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 102 F C 1.873 177.567 175.800 -0.178 0.000 1.069 102 F CA 1.207 58.874 58.000 -0.554 0.000 1.372 102 F CB -0.016 38.325 39.000 -1.098 0.000 1.056 102 F HN 0.090 nan 8.300 nan 0.000 0.523 103 Y N 0.244 120.526 120.300 -0.030 0.000 2.301 103 Y HA -0.056 4.494 4.550 -0.000 0.000 0.295 103 Y C 2.902 178.737 175.900 -0.108 0.000 1.119 103 Y CA 1.707 59.791 58.100 -0.027 0.000 1.162 103 Y CB -0.821 37.657 38.460 0.031 0.000 1.046 103 Y HN 0.127 nan 8.280 nan 0.000 0.538 104 T N -1.300 113.298 114.554 0.074 0.000 2.803 104 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 104 T C 1.725 176.424 174.700 -0.002 0.000 1.052 104 T CA 1.866 63.931 62.100 -0.058 0.000 1.136 104 T CB -0.371 68.450 68.868 -0.078 0.000 0.864 104 T HN 0.589 nan 8.240 nan 0.000 0.467 105 E N -0.654 119.443 120.200 -0.172 0.000 2.076 105 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 105 E C 0.795 177.077 176.600 -0.530 0.000 0.979 105 E CA 0.751 56.922 56.400 -0.381 0.000 0.807 105 E CB -0.091 29.255 29.700 -0.589 0.000 0.761 105 E HN 0.744 nan 8.360 nan 0.000 0.454 106 Y N -0.302 119.783 120.300 -0.359 0.000 2.636 106 Y HA 0.120 4.670 4.550 -0.000 0.000 0.260 106 Y C 0.582 176.289 175.900 -0.321 0.000 1.177 106 Y CA -0.561 57.297 58.100 -0.402 0.000 1.209 106 Y CB -0.050 38.011 38.460 -0.665 0.000 1.166 106 Y HN 0.257 nan 8.280 nan 0.000 0.531 107 Y N -1.264 118.857 120.300 -0.299 0.000 2.509 107 Y HA 0.095 4.645 4.550 -0.000 0.000 0.293 107 Y C 1.759 177.585 175.900 -0.124 0.000 1.133 107 Y CA -0.173 57.756 58.100 -0.284 0.000 1.283 107 Y CB -0.448 37.942 38.460 -0.116 0.000 1.001 107 Y HN -0.169 nan 8.280 nan 0.000 0.555 108 K N 1.736 121.756 120.400 -0.633 0.000 1.992 108 K HA -0.051 4.269 4.320 -0.000 0.000 0.225 108 K C 0.484 176.916 176.600 -0.280 0.000 1.020 108 K CA 1.631 57.569 56.287 -0.582 0.000 1.042 108 K CB -1.100 31.160 32.500 -0.400 0.000 0.772 108 K HN 0.438 nan 8.250 nan 0.000 0.444 109 T N 0.711 115.168 114.554 -0.161 0.000 2.765 109 T HA -0.079 4.270 4.350 -0.000 0.000 0.275 109 T C 0.701 175.345 174.700 -0.093 0.000 1.007 109 T CA 0.220 62.263 62.100 -0.094 0.000 1.175 109 T CB 0.062 68.907 68.868 -0.038 0.000 0.993 109 T HN 0.214 nan 8.240 nan 0.000 0.510 110 N N 1.743 120.397 118.700 -0.077 0.000 2.520 110 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 110 N C 1.970 177.452 175.510 -0.046 0.000 1.068 110 N CA 0.926 53.941 53.050 -0.058 0.000 0.911 110 N CB -0.300 38.162 38.487 -0.043 0.000 0.961 110 N HN 0.747 nan 8.380 nan 0.000 0.446 111 S N -0.344 115.326 115.700 -0.050 0.000 2.382 111 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 111 S C 1.531 176.100 174.600 -0.051 0.000 1.027 111 S CA 0.731 58.904 58.200 -0.045 0.000 0.991 111 S CB -0.001 63.171 63.200 -0.048 0.000 0.823 111 S HN 0.170 nan 8.310 nan 0.000 0.469 112 I N 1.488 122.013 120.570 -0.076 0.000 2.867 112 I HA 0.143 4.313 4.170 -0.000 0.000 0.265 112 I C 2.030 178.114 176.117 -0.056 0.000 1.162 112 I CA 0.549 61.801 61.300 -0.080 0.000 1.471 112 I CB -1.866 36.031 38.000 -0.173 0.000 1.123 112 I HN 0.294 nan 8.210 nan 0.000 0.440 113 N N 1.458 120.113 118.700 -0.076 0.000 2.417 113 N HA -0.208 4.532 4.740 -0.000 0.000 0.187 113 N C 1.644 177.158 175.510 0.007 0.000 1.027 113 N CA 1.162 54.175 53.050 -0.062 0.000 0.891 113 N CB 0.162 38.621 38.487 -0.046 0.000 0.956 113 N HN 0.415 nan 8.380 nan 0.000 0.442 114 E N -0.251 119.953 120.200 0.007 0.000 2.051 114 E HA -0.067 4.282 4.350 -0.000 0.000 0.189 114 E C 1.622 178.247 176.600 0.041 0.000 0.979 114 E CA 0.763 57.178 56.400 0.026 0.000 0.803 114 E CB 0.044 29.752 29.700 0.013 0.000 0.761 114 E HN 0.376 nan 8.360 nan 0.000 0.451 115 K N 0.381 120.801 120.400 0.035 0.000 2.148 115 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 115 K C 2.080 178.727 176.600 0.079 0.000 1.050 115 K CA 0.819 57.135 56.287 0.047 0.000 0.942 115 K CB 0.012 32.535 32.500 0.038 0.000 0.724 115 K HN 0.111 nan 8.250 nan 0.000 0.446 116 M N 0.696 120.354 119.600 0.097 0.000 2.419 116 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 116 M C 0.718 177.151 176.300 0.221 0.000 1.082 116 M CA 1.257 56.657 55.300 0.166 0.000 1.119 116 M CB -0.246 32.419 32.600 0.109 0.000 1.398 116 M HN 0.088 nan 8.290 nan 0.000 0.453 117 N N -0.166 118.636 118.700 0.170 0.000 2.325 117 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 117 N C 1.430 177.014 175.510 0.124 0.000 1.088 117 N CA 0.338 53.493 53.050 0.175 0.000 0.879 117 N CB 0.177 38.756 38.487 0.153 0.000 0.983 117 N HN 0.231 nan 8.380 nan 0.000 0.471 118 K N 1.131 121.591 120.400 0.100 0.000 1.991 118 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 118 K C 1.531 178.182 176.600 0.085 0.000 1.045 118 K CA 0.874 57.206 56.287 0.075 0.000 0.937 118 K CB -0.155 32.380 32.500 0.057 0.000 0.720 118 K HN 0.098 nan 8.250 nan 0.000 0.438 119 L N 1.030 122.310 121.223 0.094 0.000 2.017 119 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 119 L C 2.636 179.589 176.870 0.138 0.000 1.073 119 L CA 1.520 56.418 54.840 0.097 0.000 0.745 119 L CB -0.822 41.289 42.059 0.087 0.000 0.894 119 L HN 0.431 nan 8.230 nan 0.000 0.432 120 E N 0.590 120.896 120.200 0.177 0.000 2.333 120 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 120 E C 1.474 178.202 176.600 0.214 0.000 1.010 120 E CA 0.966 57.509 56.400 0.238 0.000 0.841 120 E CB 0.111 29.953 29.700 0.237 0.000 0.757 120 E HN 0.469 nan 8.360 nan 0.000 0.508 121 N N 0.131 118.913 118.700 0.136 0.000 2.395 121 N HA -0.020 4.720 4.740 -0.000 0.000 0.175 121 N C 1.320 176.876 175.510 0.077 0.000 1.029 121 N CA 0.418 53.517 53.050 0.082 0.000 0.897 121 N CB 0.134 38.650 38.487 0.048 0.000 0.991 121 N HN 0.124 nan 8.380 nan 0.000 0.441 122 K N 0.291 120.750 120.400 0.098 0.000 1.984 122 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 122 K C 1.857 178.528 176.600 0.118 0.000 1.046 122 K CA 1.034 57.373 56.287 0.088 0.000 0.934 122 K CB -0.585 31.960 32.500 0.076 0.000 0.717 122 K HN 0.227 nan 8.250 nan 0.000 0.438 123 Y N 2.045 122.351 120.300 0.011 0.000 2.241 123 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 123 Y C 1.650 177.641 175.900 0.152 0.000 1.166 123 Y CA 1.376 59.491 58.100 0.025 0.000 1.203 123 Y CB -0.256 38.138 38.460 -0.110 0.000 0.977 123 Y HN 0.003 nan 8.280 nan 0.000 0.529 124 I N -0.390 120.085 120.570 -0.159 0.000 3.603 124 I HA -0.040 4.130 4.170 -0.000 0.000 0.297 124 I C 1.674 177.813 176.117 0.037 0.000 1.269 124 I CA 0.743 61.927 61.300 -0.194 0.000 1.361 124 I CB -0.328 37.577 38.000 -0.158 0.000 1.063 124 I HN 0.121 nan 8.210 nan 0.000 0.448 125 D N 2.181 122.605 120.400 0.041 0.000 2.144 125 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 125 D C 2.264 178.620 176.300 0.094 0.000 0.984 125 D CA 1.536 55.594 54.000 0.097 0.000 0.834 125 D CB 0.240 41.086 40.800 0.076 0.000 0.955 125 D HN 0.265 nan 8.370 nan 0.000 0.465 126 A N -0.680 122.101 122.820 -0.065 0.000 1.948 126 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 126 A C 2.072 179.454 177.584 -0.336 0.000 1.177 126 A CA 1.531 53.397 52.037 -0.286 0.000 0.636 126 A CB -1.138 17.389 19.000 -0.789 0.000 0.815 126 A HN 0.438 nan 8.150 nan 0.000 0.449 127 Y N -1.992 118.209 120.300 -0.166 0.000 2.337 127 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 127 Y C 2.435 178.494 175.900 0.266 0.000 1.123 127 Y CA 1.363 59.473 58.100 0.017 0.000 1.201 127 Y CB -0.537 38.013 38.460 0.150 0.000 1.011 127 Y HN 0.582 nan 8.280 nan 0.000 0.545 128 H N -0.126 119.111 119.070 0.277 0.000 2.321 128 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 128 H C 2.073 177.526 175.328 0.207 0.000 1.087 128 H CA 2.004 58.194 56.048 0.236 0.000 1.319 128 H CB -0.410 29.432 29.762 0.133 0.000 1.379 128 H HN 0.062 nan 8.280 nan 0.000 0.501 129 V N 0.663 120.665 119.914 0.147 0.000 2.214 129 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 129 V C 2.668 178.807 176.094 0.074 0.000 1.047 129 V CA 2.184 64.524 62.300 0.067 0.000 0.998 129 V CB -0.776 31.098 31.823 0.085 0.000 0.633 129 V HN 0.423 nan 8.190 nan 0.000 0.446 130 I N -0.809 119.800 120.570 0.066 0.000 2.143 130 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 130 I C 2.321 178.548 176.117 0.182 0.000 1.068 130 I CA 2.071 63.411 61.300 0.067 0.000 1.326 130 I CB -0.424 37.528 38.000 -0.080 0.000 1.028 130 I HN 0.223 nan 8.210 nan 0.000 0.412 131 F N 0.604 120.706 119.950 0.253 0.000 2.259 131 F HA -0.137 4.389 4.527 -0.000 0.000 0.298 131 F C 2.442 178.437 175.800 0.324 0.000 1.088 131 F CA 1.245 59.431 58.000 0.310 0.000 1.358 131 F CB -0.532 38.491 39.000 0.039 0.000 1.040 131 F HN -0.061 nan 8.300 nan 0.000 0.505 132 K N 0.397 120.932 120.400 0.224 0.000 1.984 132 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 132 K C 2.091 178.745 176.600 0.090 0.000 1.046 132 K CA 1.606 57.934 56.287 0.067 0.000 0.934 132 K CB -0.027 32.400 32.500 -0.123 0.000 0.717 132 K HN -0.055 nan 8.250 nan 0.000 0.438 133 E N -0.001 120.235 120.200 0.060 0.000 2.097 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 133 E C 2.086 178.620 176.600 -0.109 0.000 1.000 133 E CA 1.450 57.843 56.400 -0.012 0.000 0.804 133 E CB -0.895 28.798 29.700 -0.011 0.000 0.740 133 E HN 0.574 nan 8.360 nan 0.000 0.454 134 G N 2.011 110.743 108.800 -0.113 0.000 2.469 134 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 134 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 134 G C 1.553 176.040 174.900 -0.688 0.000 1.136 134 G CA 0.981 45.584 45.100 -0.829 0.000 0.759 134 G HN 0.195 nan 8.290 nan 0.000 0.562 135 N N 0.502 119.107 118.700 -0.158 0.000 2.135 135 N HA 0.001 4.741 4.740 -0.000 0.000 0.186 135 N C 1.987 177.442 175.510 -0.092 0.000 1.027 135 N CA 0.599 53.615 53.050 -0.055 0.000 0.849 135 N CB -0.304 38.249 38.487 0.110 0.000 1.002 135 N HN 0.286 nan 8.380 nan 0.000 0.425 136 L N 0.515 121.695 121.223 -0.072 0.000 2.713 136 L HA 0.092 4.431 4.340 -0.000 0.000 0.245 136 L C 0.331 177.142 176.870 -0.100 0.000 1.169 136 L CA 0.326 55.127 54.840 -0.065 0.000 0.962 136 L CB -0.325 41.710 42.059 -0.040 0.000 1.161 136 L HN 0.021 nan 8.230 nan 0.000 0.427 137 N N -0.412 118.190 118.700 -0.163 0.000 2.081 137 N HA 0.138 4.878 4.740 -0.000 0.000 0.230 137 N C 0.981 176.360 175.510 -0.217 0.000 1.351 137 N CA 0.526 53.466 53.050 -0.183 0.000 0.840 137 N CB 1.103 39.451 38.487 -0.231 0.000 1.189 137 N HN 0.148 nan 8.380 nan 0.000 0.503 138 G N 1.141 109.815 108.800 -0.210 0.000 2.321 138 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.287 138 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.287 138 G C 0.715 175.462 174.900 -0.254 0.000 1.018 138 G CA 0.855 45.845 45.100 -0.184 0.000 0.855 138 G HN 0.497 nan 8.290 nan 0.000 0.507 139 E N -1.978 117.916 120.200 -0.511 0.000 2.299 139 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 139 E C 0.853 177.257 176.600 -0.325 0.000 0.998 139 E CA 1.089 57.132 56.400 -0.595 0.000 0.851 139 E CB 0.169 29.196 29.700 -1.123 0.000 0.795 139 E HN 0.873 nan 8.360 nan 0.000 0.492 140 W N -2.105 119.208 121.300 0.023 0.000 2.982 140 W HA 0.446 5.106 4.660 -0.000 0.000 0.344 140 W C -1.108 175.418 176.519 0.011 0.000 1.215 140 W CA -0.969 56.386 57.345 0.016 0.000 1.182 140 W CB 0.509 29.988 29.460 0.031 0.000 1.437 140 W HN -0.470 nan 8.180 nan 0.000 0.570 141 S N 1.881 117.764 115.700 0.305 0.000 2.601 141 S HA 0.622 5.092 4.470 -0.000 0.000 0.312 141 S C -1.161 173.536 174.600 0.161 0.000 1.107 141 S CA -0.504 57.805 58.200 0.181 0.000 1.129 141 S CB -0.362 62.891 63.200 0.088 0.000 0.982 141 S HN 0.322 nan 8.310 nan 0.000 0.469 142 I N 4.538 125.223 120.570 0.192 0.000 2.410 142 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 142 I C 0.981 177.120 176.117 0.036 0.000 1.009 142 I CA -0.459 60.878 61.300 0.060 0.000 1.111 142 I CB 1.026 39.023 38.000 -0.005 0.000 1.262 142 I HN 0.568 nan 8.210 nan 0.000 0.443 143 N N 3.203 121.900 118.700 -0.004 0.000 2.025 143 N HA -0.146 4.594 4.740 -0.000 0.000 0.194 143 N C 0.156 175.665 175.510 -0.001 0.000 1.069 143 N CA 1.082 54.133 53.050 0.000 0.000 0.855 143 N CB 0.126 38.605 38.487 -0.012 0.000 1.054 143 N HN 0.548 nan 8.380 nan 0.000 0.427 144 D N 0.367 120.751 120.400 -0.027 0.000 2.428 144 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 144 D C 0.591 176.863 176.300 -0.047 0.000 1.123 144 D CA -0.135 53.854 54.000 -0.018 0.000 0.869 144 D CB 1.307 42.092 40.800 -0.025 0.000 1.032 144 D HN -0.097 nan 8.370 nan 0.000 0.506 145 V N 4.115 124.032 119.914 0.006 0.000 2.427 145 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 145 V C 1.757 177.876 176.094 0.042 0.000 1.051 145 V CA 1.459 63.761 62.300 0.003 0.000 1.048 145 V CB -0.475 31.410 31.823 0.103 0.000 0.666 145 V HN 0.521 nan 8.190 nan 0.000 0.456 146 N N 0.814 119.569 118.700 0.091 0.000 2.120 146 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 146 N C 1.855 177.347 175.510 -0.031 0.000 1.024 146 N CA 1.538 54.612 53.050 0.039 0.000 0.852 146 N CB -0.455 38.036 38.487 0.007 0.000 1.003 146 N HN 0.480 nan 8.380 nan 0.000 0.424 147 A N 0.279 123.067 122.820 -0.053 0.000 1.898 147 A HA -0.064 4.255 4.320 -0.000 0.000 0.216 147 A C 2.338 179.852 177.584 -0.116 0.000 1.181 147 A CA 1.188 53.181 52.037 -0.072 0.000 0.620 147 A CB -0.768 18.192 19.000 -0.066 0.000 0.819 147 A HN 0.124 nan 8.150 nan 0.000 0.442 148 V N -0.261 119.528 119.914 -0.208 0.000 2.379 148 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 148 V C 2.776 178.670 176.094 -0.334 0.000 1.044 148 V CA 2.158 64.255 62.300 -0.339 0.000 1.036 148 V CB -0.659 30.739 31.823 -0.709 0.000 0.664 148 V HN 0.558 nan 8.190 nan 0.000 0.453 149 S N -0.541 115.017 115.700 -0.237 0.000 2.374 149 S HA -0.284 4.186 4.470 -0.000 0.000 0.227 149 S C 2.010 176.502 174.600 -0.181 0.000 1.037 149 S CA 1.874 60.051 58.200 -0.038 0.000 1.024 149 S CB -0.250 63.031 63.200 0.135 0.000 0.861 149 S HN 0.545 nan 8.310 nan 0.000 0.456 150 K N 0.578 120.895 120.400 -0.138 0.000 2.007 150 K HA 0.082 4.402 4.320 -0.000 0.000 0.206 150 K C 2.056 178.569 176.600 -0.144 0.000 1.047 150 K CA 1.097 57.304 56.287 -0.134 0.000 0.937 150 K CB -0.305 32.153 32.500 -0.071 0.000 0.718 150 K HN 0.249 nan 8.250 nan 0.000 0.438 151 I N 1.137 121.648 120.570 -0.098 0.000 2.113 151 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 151 I C 2.448 178.503 176.117 -0.104 0.000 1.064 151 I CA 1.488 62.764 61.300 -0.039 0.000 1.320 151 I CB -0.476 37.556 38.000 0.053 0.000 1.028 151 I HN 0.232 nan 8.210 nan 0.000 0.406 152 A N 0.787 123.468 122.820 -0.232 0.000 1.849 152 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 152 A C 2.577 179.842 177.584 -0.532 0.000 1.202 152 A CA 2.472 54.249 52.037 -0.432 0.000 0.629 152 A CB -1.287 17.492 19.000 -0.368 0.000 0.834 152 A HN 0.458 nan 8.150 nan 0.000 0.447 153 A N 0.049 122.355 122.820 -0.857 0.000 1.903 153 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 153 A C 1.910 179.426 177.584 -0.113 0.000 1.191 153 A CA 2.197 53.827 52.037 -0.679 0.000 0.638 153 A CB -1.100 17.481 19.000 -0.699 0.000 0.823 153 A HN 0.768 nan 8.150 nan 0.000 0.451 154 N N -0.374 118.283 118.700 -0.072 0.000 2.270 154 N HA 0.089 4.828 4.740 -0.000 0.000 0.181 154 N C 1.934 177.452 175.510 0.013 0.000 1.016 154 N CA 0.787 53.865 53.050 0.045 0.000 0.870 154 N CB -0.224 38.276 38.487 0.021 0.000 0.979 154 N HN 0.514 nan 8.380 nan 0.000 0.431 155 A N 0.876 123.660 122.820 -0.060 0.000 1.858 155 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 155 A C 2.369 179.803 177.584 -0.251 0.000 1.190 155 A CA 1.269 53.223 52.037 -0.137 0.000 0.617 155 A CB -0.843 18.107 19.000 -0.082 0.000 0.827 155 A HN 0.082 nan 8.150 nan 0.000 0.443 156 V N 0.937 120.751 119.914 -0.167 0.000 2.307 156 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 156 V C 2.479 178.604 176.094 0.053 0.000 1.045 156 V CA 2.132 64.373 62.300 -0.098 0.000 1.024 156 V CB -1.082 30.815 31.823 0.124 0.000 0.651 156 V HN 0.658 nan 8.190 nan 0.000 0.449 157 N N 1.012 119.840 118.700 0.212 0.000 2.205 157 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 157 N C 1.823 177.417 175.510 0.141 0.000 1.015 157 N CA 1.760 54.988 53.050 0.296 0.000 0.862 157 N CB -0.493 38.180 38.487 0.310 0.000 0.986 157 N HN 0.485 nan 8.380 nan 0.000 0.429 158 G N 0.713 109.595 108.800 0.136 0.000 2.404 158 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 158 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 158 G C 1.770 176.806 174.900 0.227 0.000 1.174 158 G CA 0.521 45.794 45.100 0.289 0.000 0.780 158 G HN 0.347 nan 8.290 nan 0.000 0.537 159 I N 0.549 121.124 120.570 0.008 0.000 2.208 159 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 159 I C 2.796 178.904 176.117 -0.016 0.000 1.097 159 I CA 0.581 61.855 61.300 -0.044 0.000 1.363 159 I CB -0.186 37.696 38.000 -0.196 0.000 1.051 159 I HN 0.030 nan 8.210 nan 0.000 0.413 160 V N 0.751 120.648 119.914 -0.028 0.000 2.343 160 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 160 V C 2.590 178.640 176.094 -0.072 0.000 1.051 160 V CA 2.580 64.849 62.300 -0.052 0.000 1.036 160 V CB -1.141 30.668 31.823 -0.024 0.000 0.654 160 V HN 0.649 nan 8.190 nan 0.000 0.451 161 T N -2.904 111.565 114.554 -0.142 0.000 3.044 161 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 161 T C 1.371 175.800 174.700 -0.451 0.000 1.073 161 T CA 0.550 62.437 62.100 -0.355 0.000 1.125 161 T CB -0.388 68.133 68.868 -0.579 0.000 0.908 161 T HN 0.342 nan 8.240 nan 0.000 0.480 162 F N 3.014 122.957 119.950 -0.011 0.000 2.773 162 F HA 0.270 4.797 4.527 -0.000 0.000 0.304 162 F C 1.716 177.519 175.800 0.005 0.000 1.129 162 F CA 0.204 58.200 58.000 -0.006 0.000 1.378 162 F CB 0.055 39.040 39.000 -0.024 0.000 1.095 162 F HN 0.347 nan 8.300 nan 0.000 0.565 163 T N -5.790 108.820 114.554 0.093 0.000 3.209 163 T HA 0.053 4.403 4.350 -0.000 0.000 0.295 163 T C 1.211 175.943 174.700 0.054 0.000 0.977 163 T CA -0.128 62.013 62.100 0.067 0.000 0.922 163 T CB -0.749 68.147 68.868 0.046 0.000 1.152 163 T HN 0.209 nan 8.240 nan 0.000 0.527 164 H N 2.732 121.770 119.070 -0.053 0.000 2.541 164 H HA -0.075 4.481 4.556 -0.000 0.000 0.289 164 H C 2.112 177.414 175.328 -0.043 0.000 1.054 164 H CA 1.901 57.911 56.048 -0.064 0.000 1.250 164 H CB 0.169 29.876 29.762 -0.093 0.000 1.369 164 H HN 0.663 nan 8.280 nan 0.000 0.578 165 E N 0.726 120.859 120.200 -0.111 0.000 2.076 165 E HA -0.116 4.233 4.350 -0.000 0.000 0.190 165 E C 0.753 177.278 176.600 -0.126 0.000 0.979 165 E CA 0.387 56.695 56.400 -0.153 0.000 0.807 165 E CB -0.230 29.434 29.700 -0.059 0.000 0.761 165 E HN 0.817 nan 8.360 nan 0.000 0.454 166 Q N 1.254 121.011 119.800 -0.071 0.000 2.222 166 Q HA 0.141 4.481 4.340 -0.000 0.000 0.211 166 Q C -0.019 175.950 176.000 -0.050 0.000 1.013 166 Q CA -0.713 55.061 55.803 -0.050 0.000 0.993 166 Q CB 0.167 28.892 28.738 -0.021 0.000 1.151 166 Q HN 0.079 nan 8.270 nan 0.000 0.544 167 N N 0.302 118.983 118.700 -0.032 0.000 2.315 167 N HA -0.132 4.608 4.740 -0.000 0.000 0.270 167 N C 0.861 176.359 175.510 -0.019 0.000 1.329 167 N CA -0.355 52.680 53.050 -0.025 0.000 0.860 167 N CB 0.354 38.833 38.487 -0.013 0.000 1.095 167 N HN 0.594 nan 8.380 nan 0.000 0.487 168 I N 3.825 124.382 120.570 -0.022 0.000 2.800 168 I HA -0.240 3.929 4.170 -0.000 0.000 0.266 168 I C 1.083 177.197 176.117 -0.006 0.000 1.249 168 I CA 1.123 62.414 61.300 -0.015 0.000 1.458 168 I CB -0.808 37.182 38.000 -0.017 0.000 1.093 168 I HN 0.664 nan 8.210 nan 0.000 0.466 169 N N 0.319 119.018 118.700 -0.002 0.000 2.220 169 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 169 N C 1.773 177.291 175.510 0.013 0.000 1.023 169 N CA 0.763 53.817 53.050 0.006 0.000 0.856 169 N CB -0.310 38.181 38.487 0.006 0.000 0.997 169 N HN 0.240 nan 8.380 nan 0.000 0.429 170 E N 1.244 121.450 120.200 0.011 0.000 2.110 170 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 170 E C 1.877 178.490 176.600 0.022 0.000 0.988 170 E CA 0.670 57.081 56.400 0.018 0.000 0.804 170 E CB 0.070 29.778 29.700 0.014 0.000 0.745 170 E HN 0.267 nan 8.360 nan 0.000 0.458 171 R N 0.047 120.554 120.500 0.012 0.000 2.083 171 R HA -0.092 4.247 4.340 -0.000 0.000 0.237 171 R C 2.535 178.844 176.300 0.015 0.000 1.137 171 R CA 1.497 57.602 56.100 0.009 0.000 0.951 171 R CB -0.303 29.995 30.300 -0.003 0.000 0.851 171 R HN 0.182 nan 8.270 nan 0.000 0.434 172 I N 0.623 121.202 120.570 0.015 0.000 2.493 172 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 172 I C 2.463 178.612 176.117 0.053 0.000 1.160 172 I CA 1.039 62.354 61.300 0.025 0.000 1.445 172 I CB -0.166 37.846 38.000 0.021 0.000 1.086 172 I HN 0.141 nan 8.210 nan 0.000 0.433 173 K N 1.094 121.525 120.400 0.052 0.000 2.007 173 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 173 K C 2.162 178.816 176.600 0.090 0.000 1.047 173 K CA 1.329 57.656 56.287 0.067 0.000 0.937 173 K CB -0.105 32.426 32.500 0.052 0.000 0.718 173 K HN 0.272 nan 8.250 nan 0.000 0.438 174 L N 0.455 121.727 121.223 0.082 0.000 2.083 174 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 174 L C 2.607 179.566 176.870 0.149 0.000 1.083 174 L CA 0.697 55.600 54.840 0.105 0.000 0.752 174 L CB -0.363 41.741 42.059 0.075 0.000 0.899 174 L HN 0.228 nan 8.230 nan 0.000 0.433 175 M N 0.258 119.928 119.600 0.116 0.000 2.279 175 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 175 M C 1.578 177.994 176.300 0.194 0.000 1.062 175 M CA 1.825 57.208 55.300 0.139 0.000 1.099 175 M CB -0.702 31.931 32.600 0.055 0.000 1.394 175 M HN 0.219 nan 8.290 nan 0.000 0.426 176 N N -1.195 117.616 118.700 0.185 0.000 2.305 176 N HA -0.078 4.661 4.740 -0.000 0.000 0.179 176 N C 1.541 177.197 175.510 0.244 0.000 1.019 176 N CA 0.276 53.474 53.050 0.247 0.000 0.869 176 N CB -0.034 38.603 38.487 0.249 0.000 1.000 176 N HN 0.110 nan 8.380 nan 0.000 0.431 177 K N 1.181 121.702 120.400 0.202 0.000 2.103 177 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 177 K C 1.692 178.391 176.600 0.166 0.000 1.048 177 K CA 1.007 57.401 56.287 0.177 0.000 0.930 177 K CB -0.433 32.157 32.500 0.150 0.000 0.716 177 K HN 0.131 nan 8.250 nan 0.000 0.444 178 F N 1.624 121.633 119.950 0.097 0.000 2.031 178 F HA -0.208 4.319 4.527 -0.000 0.000 0.295 178 F C 2.279 178.154 175.800 0.126 0.000 1.133 178 F CA 1.979 60.040 58.000 0.102 0.000 1.188 178 F CB -0.843 38.192 39.000 0.058 0.000 0.974 178 F HN -0.037 nan 8.300 nan 0.000 0.473 179 S N 0.265 115.831 115.700 -0.222 0.000 2.380 179 S HA -0.363 4.106 4.470 -0.000 0.000 0.229 179 S C 1.972 176.375 174.600 -0.329 0.000 1.043 179 S CA 1.694 59.661 58.200 -0.388 0.000 1.038 179 S CB -0.723 62.080 63.200 -0.662 0.000 0.872 179 S HN 0.639 nan 8.310 nan 0.000 0.456 180 Q N 0.853 120.559 119.800 -0.156 0.000 1.942 180 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 180 Q C 2.177 178.194 176.000 0.029 0.000 0.987 180 Q CA 1.583 57.442 55.803 0.094 0.000 0.844 180 Q CB -0.333 28.569 28.738 0.273 0.000 0.911 180 Q HN 0.513 nan 8.270 nan 0.000 0.423 181 I N 0.473 121.045 120.570 0.004 0.000 2.143 181 I HA -0.331 3.838 4.170 -0.000 0.000 0.245 181 I C 2.341 178.400 176.117 -0.098 0.000 1.068 181 I CA 1.597 62.883 61.300 -0.023 0.000 1.326 181 I CB -0.503 37.499 38.000 0.003 0.000 1.028 181 I HN 0.309 nan 8.210 nan 0.000 0.412 182 F N 1.496 121.248 119.950 -0.331 0.000 2.026 182 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 182 F C 2.366 178.027 175.800 -0.231 0.000 1.133 182 F CA 1.766 59.562 58.000 -0.341 0.000 1.188 182 F CB -0.384 38.300 39.000 -0.527 0.000 0.968 182 F HN -0.147 nan 8.300 nan 0.000 0.476 183 L N 0.249 121.451 121.223 -0.035 0.000 2.129 183 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 183 L C 2.245 179.056 176.870 -0.097 0.000 1.087 183 L CA 1.196 55.970 54.840 -0.109 0.000 0.757 183 L CB -0.846 41.240 42.059 0.046 0.000 0.896 183 L HN 0.275 nan 8.230 nan 0.000 0.434 184 N N 0.508 119.171 118.700 -0.062 0.000 2.058 184 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 184 N C 1.747 177.194 175.510 -0.105 0.000 1.037 184 N CA 1.635 54.663 53.050 -0.036 0.000 0.848 184 N CB -0.630 37.854 38.487 -0.006 0.000 1.021 184 N HN 0.333 nan 8.380 nan 0.000 0.422 185 G N 0.662 109.346 108.800 -0.194 0.000 2.843 185 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.205 185 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.205 185 G C 1.107 175.843 174.900 -0.274 0.000 1.160 185 G CA 0.020 44.984 45.100 -0.228 0.000 0.819 185 G HN 0.252 nan 8.290 nan 0.000 0.516 186 L N -0.072 120.999 121.223 -0.253 0.000 2.653 186 L HA 0.307 4.647 4.340 -0.000 0.000 0.231 186 L C 0.510 177.339 176.870 -0.069 0.000 1.153 186 L CA -0.039 54.667 54.840 -0.224 0.000 0.933 186 L CB -0.006 41.882 42.059 -0.286 0.000 1.175 186 L HN 0.110 nan 8.230 nan 0.000 0.473 187 S N 0.000 115.678 115.700 -0.037 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.204 58.200 0.007 0.000 1.107 187 S CB 0.000 63.240 63.200 0.066 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517