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 1qvt_1_B 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 0.000 175.534 175.510 0.041 0.000 1.280 2 N CA 0.000 53.071 53.050 0.036 0.000 0.885 2 N CB 0.000 38.512 38.487 0.042 0.000 1.341 3 L N 0.738 121.990 121.223 0.048 0.000 2.862 3 L HA 0.372 4.712 4.340 -0.000 0.000 0.169 3 L C 1.222 178.141 176.870 0.082 0.000 1.164 3 L CA 0.548 55.420 54.840 0.053 0.000 0.858 3 L CB -0.776 41.303 42.059 0.034 0.000 1.329 3 L HN 0.673 nan 8.230 nan 0.000 0.514 4 K N 0.682 121.131 120.400 0.080 0.000 2.665 4 K HA -0.124 4.196 4.320 -0.000 0.000 0.196 4 K C -0.060 176.632 176.600 0.154 0.000 1.021 4 K CA 0.874 57.220 56.287 0.098 0.000 1.066 4 K CB -0.002 32.574 32.500 0.126 0.000 0.849 4 K HN 0.414 nan 8.250 nan 0.000 0.500 5 D N -1.395 119.080 120.400 0.125 0.000 2.449 5 D HA 0.068 4.708 4.640 -0.000 0.000 0.255 5 D C 1.089 177.444 176.300 0.092 0.000 1.121 5 D CA 0.057 54.122 54.000 0.108 0.000 0.830 5 D CB 0.526 41.368 40.800 0.069 0.000 1.280 5 D HN -0.078 nan 8.370 nan 0.000 0.522 6 K N 0.306 120.759 120.400 0.088 0.000 2.262 6 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 6 K C 1.619 178.263 176.600 0.074 0.000 1.049 6 K CA 0.417 56.744 56.287 0.067 0.000 0.979 6 K CB 0.165 32.697 32.500 0.054 0.000 0.773 6 K HN 0.054 nan 8.250 nan 0.000 0.474 7 I N 0.563 121.207 120.570 0.123 0.000 2.162 7 I HA -0.192 3.978 4.170 -0.000 0.000 0.238 7 I C 1.950 178.117 176.117 0.083 0.000 1.076 7 I CA 1.142 62.526 61.300 0.138 0.000 1.353 7 I CB -0.837 37.348 38.000 0.307 0.000 1.063 7 I HN 0.132 nan 8.210 nan 0.000 0.408 8 L N 0.595 121.901 121.223 0.138 0.000 2.357 8 L HA -0.203 4.136 4.340 -0.000 0.000 0.220 8 L C 2.225 179.095 176.870 0.000 0.000 1.123 8 L CA 1.280 56.142 54.840 0.037 0.000 0.782 8 L CB -0.601 41.521 42.059 0.104 0.000 0.910 8 L HN 0.341 nan 8.230 nan 0.000 0.442 9 G N -2.053 106.758 108.800 0.019 0.000 2.651 9 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.207 9 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.207 9 G C 1.413 176.308 174.900 -0.008 0.000 1.131 9 G CA 0.336 45.442 45.100 0.010 0.000 0.816 9 G HN 0.151 nan 8.290 nan 0.000 0.534 10 V N 1.758 121.662 119.914 -0.016 0.000 2.515 10 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 10 V C 3.216 179.249 176.094 -0.101 0.000 1.058 10 V CA 1.838 64.115 62.300 -0.038 0.000 1.064 10 V CB -0.578 31.229 31.823 -0.027 0.000 0.675 10 V HN 0.423 nan 8.190 nan 0.000 0.461 11 A N 0.525 123.253 122.820 -0.153 0.000 1.845 11 A HA -0.270 4.050 4.320 -0.000 0.000 0.215 11 A C 2.320 179.747 177.584 -0.260 0.000 1.195 11 A CA 2.252 54.081 52.037 -0.347 0.000 0.616 11 A CB -0.607 18.173 19.000 -0.367 0.000 0.832 11 A HN 0.514 nan 8.150 nan 0.000 0.443 12 K N -0.365 119.999 120.400 -0.060 0.000 2.052 12 K HA -0.290 4.030 4.320 -0.000 0.000 0.215 12 K C 2.102 178.741 176.600 0.065 0.000 1.053 12 K CA 2.084 58.410 56.287 0.065 0.000 0.934 12 K CB -0.260 32.260 32.500 0.033 0.000 0.717 12 K HN 0.532 nan 8.250 nan 0.000 0.450 13 E N 0.425 120.633 120.200 0.014 0.000 2.085 13 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 13 E C 2.061 178.675 176.600 0.023 0.000 0.994 13 E CA 1.363 57.777 56.400 0.023 0.000 0.801 13 E CB -0.022 29.683 29.700 0.008 0.000 0.743 13 E HN 0.280 nan 8.360 nan 0.000 0.453 14 L N -0.042 121.160 121.223 -0.034 0.000 2.023 14 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 14 L C 2.454 179.375 176.870 0.086 0.000 1.073 14 L CA 1.443 56.261 54.840 -0.036 0.000 0.745 14 L CB -1.065 40.902 42.059 -0.153 0.000 0.900 14 L HN 0.172 nan 8.230 nan 0.000 0.435 15 F N -0.720 119.267 119.950 0.063 0.000 2.147 15 F HA -0.326 4.201 4.527 -0.000 0.000 0.301 15 F C 2.376 178.233 175.800 0.095 0.000 1.084 15 F CA 0.871 58.944 58.000 0.122 0.000 1.268 15 F CB -0.154 38.979 39.000 0.223 0.000 1.009 15 F HN 0.075 nan 8.300 nan 0.000 0.486 16 I N -0.276 120.443 120.570 0.249 0.000 2.206 16 I HA -0.261 3.909 4.170 -0.000 0.000 0.239 16 I C 2.462 178.635 176.117 0.093 0.000 1.078 16 I CA 1.008 62.387 61.300 0.132 0.000 1.367 16 I CB -0.477 37.575 38.000 0.086 0.000 1.078 16 I HN 0.004 nan 8.210 nan 0.000 0.413 17 K N 1.170 121.618 120.400 0.079 0.000 1.988 17 K HA -0.212 4.107 4.320 -0.000 0.000 0.221 17 K C 1.379 178.017 176.600 0.063 0.000 1.053 17 K CA 1.884 58.206 56.287 0.057 0.000 0.959 17 K CB -0.050 32.476 32.500 0.042 0.000 0.728 17 K HN 0.292 nan 8.250 nan 0.000 0.447 18 N N -0.568 118.178 118.700 0.076 0.000 2.440 18 N HA 0.155 4.895 4.740 -0.000 0.000 0.264 18 N C 0.775 176.352 175.510 0.113 0.000 1.328 18 N CA 0.592 53.689 53.050 0.077 0.000 0.882 18 N CB -0.657 37.868 38.487 0.064 0.000 1.122 18 N HN 0.374 nan 8.380 nan 0.000 0.422 19 G N -1.828 107.056 108.800 0.140 0.000 3.086 19 G HA2 0.291 4.251 3.960 -0.000 0.000 0.282 19 G HA3 0.291 4.251 3.960 -0.000 0.000 0.282 19 G C -0.157 174.903 174.900 0.266 0.000 1.343 19 G CA -0.299 44.905 45.100 0.173 0.000 0.895 19 G HN 0.408 nan 8.290 nan 0.000 0.557 20 Y N 0.552 120.894 120.300 0.069 0.000 2.109 20 Y HA -0.081 4.469 4.550 -0.000 0.000 0.285 20 Y C 2.638 178.631 175.900 0.156 0.000 1.131 20 Y CA 2.528 60.619 58.100 -0.015 0.000 1.121 20 Y CB -0.095 38.187 38.460 -0.297 0.000 0.987 20 Y HN 0.367 nan 8.280 nan 0.000 0.495 21 N N 0.530 119.229 118.700 -0.002 0.000 2.135 21 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 21 N C 2.052 177.536 175.510 -0.043 0.000 1.027 21 N CA 1.500 54.503 53.050 -0.078 0.000 0.849 21 N CB -1.088 37.414 38.487 0.026 0.000 1.002 21 N HN 0.476 nan 8.380 nan 0.000 0.425 22 A N 0.544 123.374 122.820 0.016 0.000 2.009 22 A HA -0.146 4.174 4.320 -0.000 0.000 0.222 22 A C 1.112 178.695 177.584 -0.000 0.000 1.175 22 A CA 1.836 53.883 52.037 0.016 0.000 0.651 22 A CB -1.297 17.727 19.000 0.040 0.000 0.815 22 A HN 0.496 nan 8.150 nan 0.000 0.459 23 T N -1.902 112.656 114.554 0.007 0.000 2.743 23 T HA 0.483 4.833 4.350 -0.000 0.000 0.293 23 T C -0.246 174.401 174.700 -0.089 0.000 0.945 23 T CA 0.128 62.200 62.100 -0.046 0.000 1.030 23 T CB 1.116 69.938 68.868 -0.076 0.000 0.912 23 T HN 0.235 nan 8.240 nan 0.000 0.483 24 T N 1.887 116.392 114.554 -0.082 0.000 2.895 24 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 24 T C 1.802 176.464 174.700 -0.065 0.000 1.014 24 T CA -0.015 62.045 62.100 -0.067 0.000 1.037 24 T CB 1.163 70.007 68.868 -0.039 0.000 1.006 24 T HN 0.866 nan 8.240 nan 0.000 0.468 25 T N 1.760 116.294 114.554 -0.034 0.000 2.778 25 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 25 T C 2.143 176.841 174.700 -0.004 0.000 1.050 25 T CA 1.714 63.809 62.100 -0.008 0.000 1.137 25 T CB -1.108 67.787 68.868 0.045 0.000 0.860 25 T HN 0.754 nan 8.240 nan 0.000 0.468 26 G N 1.344 110.141 108.800 -0.005 0.000 2.480 26 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 26 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 26 G C 1.518 176.411 174.900 -0.012 0.000 1.200 26 G CA 0.881 45.979 45.100 -0.003 0.000 0.782 26 G HN 0.590 nan 8.290 nan 0.000 0.554 27 E N -0.062 120.121 120.200 -0.027 0.000 2.033 27 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 27 E C 2.582 179.158 176.600 -0.039 0.000 1.011 27 E CA 1.196 57.576 56.400 -0.034 0.000 0.815 27 E CB -0.264 29.407 29.700 -0.048 0.000 0.755 27 E HN 0.321 nan 8.360 nan 0.000 0.451 28 I N 0.731 121.263 120.570 -0.062 0.000 2.141 28 I HA -0.360 3.809 4.170 -0.000 0.000 0.243 28 I C 2.448 178.554 176.117 -0.018 0.000 1.035 28 I CA 1.268 62.530 61.300 -0.063 0.000 1.302 28 I CB -0.931 37.023 38.000 -0.076 0.000 1.006 28 I HN -0.008 nan 8.210 nan 0.000 0.413 29 V N 0.272 120.187 119.914 0.002 0.000 2.233 29 V HA -0.374 3.746 4.120 -0.000 0.000 0.247 29 V C 2.488 178.588 176.094 0.010 0.000 1.050 29 V CA 2.383 64.693 62.300 0.018 0.000 1.010 29 V CB -0.814 31.024 31.823 0.025 0.000 0.637 29 V HN 0.484 nan 8.190 nan 0.000 0.444 30 K N -0.389 120.013 120.400 0.003 0.000 2.228 30 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 30 K C 1.469 178.070 176.600 0.001 0.000 1.045 30 K CA 1.765 58.053 56.287 0.002 0.000 0.931 30 K CB -0.133 32.365 32.500 -0.002 0.000 0.727 30 K HN 0.376 nan 8.250 nan 0.000 0.458 31 L N -0.250 120.972 121.223 -0.002 0.000 3.066 31 L HA 0.252 4.592 4.340 -0.000 0.000 0.265 31 L C 0.306 177.178 176.870 0.005 0.000 1.232 31 L CA 0.218 55.058 54.840 -0.001 0.000 1.031 31 L CB 0.893 42.947 42.059 -0.007 0.000 1.379 31 L HN 0.058 nan 8.230 nan 0.000 0.563 32 S N -0.971 114.736 115.700 0.011 0.000 2.874 32 S HA 0.195 4.665 4.470 -0.000 0.000 0.257 32 S C -0.306 174.311 174.600 0.028 0.000 0.975 32 S CA -0.350 57.864 58.200 0.022 0.000 1.326 32 S CB -0.128 63.090 63.200 0.029 0.000 1.215 32 S HN 0.399 nan 8.310 nan 0.000 0.679 33 E N 1.430 121.643 120.200 0.022 0.000 1.839 33 E HA -0.124 4.226 4.350 -0.000 0.000 0.229 33 E C -0.826 175.790 176.600 0.027 0.000 1.512 33 E CA 0.847 57.259 56.400 0.021 0.000 0.767 33 E CB -1.144 28.566 29.700 0.016 0.000 0.942 33 E HN 0.202 nan 8.360 nan 0.000 0.301 34 S N 0.758 116.477 115.700 0.032 0.000 2.582 34 S HA 0.339 4.809 4.470 -0.000 0.000 0.287 34 S C -0.581 174.043 174.600 0.041 0.000 1.146 34 S CA -0.473 57.750 58.200 0.038 0.000 0.941 34 S CB 1.742 64.975 63.200 0.054 0.000 1.115 34 S HN 0.420 nan 8.310 nan 0.000 0.458 35 S N 2.582 118.302 115.700 0.033 0.000 2.554 35 S HA 0.024 4.494 4.470 -0.000 0.000 0.290 35 S C 1.764 176.397 174.600 0.055 0.000 1.309 35 S CA 0.060 58.281 58.200 0.034 0.000 1.047 35 S CB 0.385 63.600 63.200 0.025 0.000 0.828 35 S HN 0.723 nan 8.310 nan 0.000 0.509 36 K N 4.360 124.791 120.400 0.052 0.000 2.034 36 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 36 K C 2.103 178.767 176.600 0.108 0.000 1.051 36 K CA 2.173 58.504 56.287 0.073 0.000 0.931 36 K CB -1.847 30.683 32.500 0.049 0.000 0.715 36 K HN 0.738 nan 8.250 nan 0.000 0.446 37 G N 1.593 110.445 108.800 0.088 0.000 2.469 37 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 37 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 37 G C 1.261 176.265 174.900 0.172 0.000 1.136 37 G CA 1.233 46.410 45.100 0.129 0.000 0.759 37 G HN 0.437 nan 8.290 nan 0.000 0.562 38 N N 0.614 119.380 118.700 0.109 0.000 2.037 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.196 38 N C 1.956 177.531 175.510 0.109 0.000 1.034 38 N CA 1.167 54.265 53.050 0.080 0.000 0.861 38 N CB -0.485 38.037 38.487 0.059 0.000 1.039 38 N HN 0.160 nan 8.380 nan 0.000 0.427 39 L N -0.421 120.910 121.223 0.180 0.000 2.447 39 L HA -0.150 4.190 4.340 -0.000 0.000 0.225 39 L C 1.731 178.787 176.870 0.311 0.000 1.148 39 L CA 1.278 56.299 54.840 0.302 0.000 0.808 39 L CB -1.384 40.871 42.059 0.327 0.000 0.928 39 L HN 0.325 nan 8.230 nan 0.000 0.448 40 Y N -0.490 119.895 120.300 0.141 0.000 2.301 40 Y HA -0.214 4.336 4.550 -0.000 0.000 0.295 40 Y C 2.765 178.739 175.900 0.123 0.000 1.119 40 Y CA 0.822 59.004 58.100 0.137 0.000 1.162 40 Y CB -0.350 38.175 38.460 0.109 0.000 1.046 40 Y HN 0.087 nan 8.280 nan 0.000 0.538 41 Y N 0.189 120.395 120.300 -0.156 0.000 2.049 41 Y HA -0.322 4.228 4.550 -0.000 0.000 0.277 41 Y C 2.558 178.310 175.900 -0.247 0.000 1.143 41 Y CA 2.640 60.589 58.100 -0.252 0.000 1.115 41 Y CB -1.088 37.251 38.460 -0.202 0.000 0.975 41 Y HN 0.266 nan 8.280 nan 0.000 0.487 42 H N -1.819 117.024 119.070 -0.378 0.000 2.470 42 H HA 0.098 4.654 4.556 -0.000 0.000 0.289 42 H C -0.318 174.792 175.328 -0.364 0.000 1.033 42 H CA 0.205 55.927 56.048 -0.542 0.000 1.331 42 H CB -0.013 29.392 29.762 -0.595 0.000 1.414 42 H HN 0.133 nan 8.280 nan 0.000 0.545 43 F N 0.400 120.351 119.950 0.001 0.000 2.403 43 F HA 0.211 4.738 4.527 -0.000 0.000 0.355 43 F C 0.517 176.261 175.800 -0.094 0.000 1.119 43 F CA -1.225 56.765 58.000 -0.016 0.000 1.007 43 F CB 1.743 40.780 39.000 0.061 0.000 1.194 43 F HN -0.202 nan 8.300 nan 0.000 0.443 44 K N 0.948 121.372 120.400 0.040 0.000 1.995 44 K HA 0.011 4.331 4.320 -0.000 0.000 0.217 44 K C 1.201 177.903 176.600 0.170 0.000 1.030 44 K CA 0.843 57.093 56.287 -0.062 0.000 0.971 44 K CB -0.334 32.135 32.500 -0.052 0.000 0.775 44 K HN 0.564 nan 8.250 nan 0.000 0.446 45 T N -0.524 114.128 114.554 0.162 0.000 2.770 45 T HA 0.097 4.447 4.350 -0.000 0.000 0.281 45 T C 1.179 176.002 174.700 0.205 0.000 0.981 45 T CA -0.262 61.953 62.100 0.191 0.000 0.955 45 T CB 0.656 69.608 68.868 0.140 0.000 1.060 45 T HN 0.248 nan 8.240 nan 0.000 0.531 46 K N -0.165 120.375 120.400 0.233 0.000 2.167 46 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 46 K C 1.846 178.654 176.600 0.346 0.000 1.052 46 K CA 1.410 57.859 56.287 0.270 0.000 0.956 46 K CB -0.110 32.555 32.500 0.275 0.000 0.735 46 K HN 0.817 nan 8.250 nan 0.000 0.451 47 E N -0.425 119.938 120.200 0.271 0.000 2.511 47 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 47 E C 1.192 177.887 176.600 0.158 0.000 1.066 47 E CA 0.550 57.095 56.400 0.241 0.000 0.871 47 E CB 0.074 29.645 29.700 -0.216 0.000 0.863 47 E HN 0.184 nan 8.360 nan 0.000 0.520 48 N N 0.352 119.136 118.700 0.140 0.000 2.333 48 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 48 N C 1.510 177.041 175.510 0.034 0.000 1.030 48 N CA 0.472 53.575 53.050 0.087 0.000 0.867 48 N CB -0.064 38.491 38.487 0.112 0.000 1.027 48 N HN 0.243 nan 8.380 nan 0.000 0.435 49 L N 0.012 121.225 121.223 -0.016 0.000 2.131 49 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 49 L C 1.837 178.676 176.870 -0.051 0.000 1.092 49 L CA 1.568 56.209 54.840 -0.331 0.000 0.759 49 L CB -0.934 40.873 42.059 -0.419 0.000 0.903 49 L HN 0.254 nan 8.230 nan 0.000 0.435 50 F N -0.895 119.070 119.950 0.025 0.000 2.094 50 F HA -0.104 4.423 4.527 -0.000 0.000 0.291 50 F C 2.087 177.740 175.800 -0.244 0.000 1.109 50 F CA 1.164 59.143 58.000 -0.035 0.000 1.221 50 F CB -0.327 38.581 39.000 -0.154 0.000 1.014 50 F HN 0.054 nan 8.300 nan 0.000 0.473 51 L N 1.009 122.163 121.223 -0.115 0.000 2.351 51 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 51 L C 2.046 178.790 176.870 -0.209 0.000 1.127 51 L CA 1.695 56.401 54.840 -0.223 0.000 0.786 51 L CB -1.011 41.005 42.059 -0.071 0.000 0.914 51 L HN 0.351 nan 8.230 nan 0.000 0.443 52 E N -0.202 119.893 120.200 -0.174 0.000 2.011 52 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 52 E C 2.193 178.683 176.600 -0.183 0.000 0.980 52 E CA 1.334 57.652 56.400 -0.136 0.000 0.814 52 E CB -0.288 29.339 29.700 -0.123 0.000 0.775 52 E HN 0.396 nan 8.360 nan 0.000 0.454 53 I N 1.110 121.543 120.570 -0.228 0.000 2.143 53 I HA -0.382 3.787 4.170 -0.000 0.000 0.245 53 I C 2.469 178.426 176.117 -0.266 0.000 1.068 53 I CA 1.413 62.579 61.300 -0.223 0.000 1.326 53 I CB -0.637 37.237 38.000 -0.209 0.000 1.028 53 I HN 0.266 nan 8.210 nan 0.000 0.412 54 L N 0.380 121.347 121.223 -0.426 0.000 2.021 54 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 54 L C 2.429 179.233 176.870 -0.109 0.000 1.074 54 L CA 2.221 56.866 54.840 -0.326 0.000 0.760 54 L CB -1.048 40.754 42.059 -0.428 0.000 0.889 54 L HN 0.408 nan 8.230 nan 0.000 0.433 55 N N 0.811 119.440 118.700 -0.118 0.000 2.018 55 N HA -0.229 4.511 4.740 -0.000 0.000 0.196 55 N C 1.786 177.268 175.510 -0.047 0.000 1.043 55 N CA 1.746 54.761 53.050 -0.058 0.000 0.856 55 N CB -0.245 38.206 38.487 -0.061 0.000 1.042 55 N HN 0.226 nan 8.380 nan 0.000 0.423 56 I N 0.493 121.019 120.570 -0.074 0.000 2.113 56 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 56 I C 2.273 178.330 176.117 -0.100 0.000 1.064 56 I CA 1.389 62.639 61.300 -0.083 0.000 1.320 56 I CB -0.469 37.474 38.000 -0.095 0.000 1.028 56 I HN 0.311 nan 8.210 nan 0.000 0.406 57 E N 0.542 120.689 120.200 -0.087 0.000 2.033 57 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 57 E C 2.066 178.728 176.600 0.104 0.000 1.011 57 E CA 1.199 57.573 56.400 -0.043 0.000 0.815 57 E CB -0.519 29.198 29.700 0.028 0.000 0.755 57 E HN 0.401 nan 8.360 nan 0.000 0.451 58 E N 0.714 121.011 120.200 0.160 0.000 2.097 58 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 58 E C 2.200 178.854 176.600 0.090 0.000 1.000 58 E CA 0.835 57.284 56.400 0.082 0.000 0.804 58 E CB -0.091 29.595 29.700 -0.022 0.000 0.740 58 E HN 0.067 nan 8.360 nan 0.000 0.454 59 S N 0.405 116.126 115.700 0.034 0.000 2.338 59 S HA -0.113 4.357 4.470 -0.000 0.000 0.218 59 S C 1.859 176.477 174.600 0.029 0.000 1.032 59 S CA 1.079 59.287 58.200 0.014 0.000 0.999 59 S CB -0.080 63.111 63.200 -0.015 0.000 0.905 59 S HN 0.237 nan 8.310 nan 0.000 0.439 60 K N 0.382 120.762 120.400 -0.033 0.000 2.059 60 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 60 K C 2.016 178.797 176.600 0.303 0.000 1.050 60 K CA 1.705 57.960 56.287 -0.054 0.000 0.927 60 K CB -0.355 31.729 32.500 -0.693 0.000 0.714 60 K HN 0.622 nan 8.250 nan 0.000 0.447 61 W N 1.950 123.394 121.300 0.240 0.000 2.355 61 W HA -0.263 4.397 4.660 -0.000 0.000 0.309 61 W C 1.834 178.528 176.519 0.291 0.000 1.206 61 W CA 1.332 58.908 57.345 0.386 0.000 1.284 61 W CB -0.135 29.492 29.460 0.278 0.000 1.145 61 W HN 0.149 nan 8.180 nan 0.000 0.502 62 Q N 1.012 120.718 119.800 -0.156 0.000 2.234 62 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 62 Q C 2.172 178.111 176.000 -0.102 0.000 0.980 62 Q CA 2.333 58.003 55.803 -0.222 0.000 0.869 62 Q CB -0.467 28.244 28.738 -0.045 0.000 0.912 62 Q HN 0.562 nan 8.270 nan 0.000 0.436 63 E N -0.732 119.450 120.200 -0.030 0.000 2.051 63 E HA -0.212 4.138 4.350 -0.000 0.000 0.189 63 E C 1.920 178.511 176.600 -0.015 0.000 0.979 63 E CA 0.789 57.185 56.400 -0.007 0.000 0.803 63 E CB -0.095 29.629 29.700 0.039 0.000 0.761 63 E HN 0.469 nan 8.360 nan 0.000 0.451 64 Q N 0.358 120.187 119.800 0.049 0.000 2.135 64 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 64 Q C 1.978 177.954 176.000 -0.040 0.000 0.981 64 Q CA 1.761 57.599 55.803 0.058 0.000 0.856 64 Q CB -0.405 28.452 28.738 0.198 0.000 0.902 64 Q HN 0.603 nan 8.270 nan 0.000 0.425 65 W N 1.312 122.341 121.300 -0.450 0.000 2.358 65 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 65 W C 1.331 177.719 176.519 -0.219 0.000 1.208 65 W CA 1.327 58.395 57.345 -0.461 0.000 1.274 65 W CB 0.006 29.036 29.460 -0.715 0.000 1.138 65 W HN 0.085 nan 8.180 nan 0.000 0.515 66 K N 0.531 120.671 120.400 -0.433 0.000 2.057 66 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 66 K C 1.781 178.156 176.600 -0.375 0.000 1.050 66 K CA 1.357 57.334 56.287 -0.518 0.000 0.935 66 K CB -0.309 32.034 32.500 -0.262 0.000 0.715 66 K HN 0.021 nan 8.250 nan 0.000 0.439 67 K N 0.670 120.935 120.400 -0.225 0.000 2.546 67 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 67 K C 0.769 177.274 176.600 -0.159 0.000 1.028 67 K CA 0.469 56.664 56.287 -0.153 0.000 1.150 67 K CB 0.273 32.727 32.500 -0.076 0.000 0.876 67 K HN 0.181 nan 8.250 nan 0.000 0.508 68 E N -0.125 119.922 120.200 -0.255 0.000 2.633 68 E HA -0.054 4.296 4.350 -0.000 0.000 0.222 68 E C 1.331 177.741 176.600 -0.317 0.000 0.899 68 E CA -0.046 56.241 56.400 -0.188 0.000 1.292 68 E CB 0.580 30.254 29.700 -0.043 0.000 1.257 68 E HN 0.242 nan 8.360 nan 0.000 0.626 69 Q N 0.971 120.364 119.800 -0.680 0.000 2.451 69 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 69 Q C 1.490 177.261 176.000 -0.381 0.000 0.947 69 Q CA 0.454 55.765 55.803 -0.821 0.000 0.937 69 Q CB 0.089 27.867 28.738 -1.600 0.000 1.025 69 Q HN 0.361 nan 8.270 nan 0.000 0.511 70 I N 1.260 121.660 120.570 -0.283 0.000 2.454 70 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 70 I C 1.727 177.778 176.117 -0.110 0.000 1.156 70 I CA 0.935 62.132 61.300 -0.171 0.000 1.433 70 I CB -0.282 37.636 38.000 -0.137 0.000 1.082 70 I HN 0.133 nan 8.210 nan 0.000 0.432 71 K N 1.233 121.575 120.400 -0.096 0.000 2.574 71 K HA -0.002 4.318 4.320 -0.000 0.000 0.193 71 K C 0.712 177.300 176.600 -0.020 0.000 1.035 71 K CA 0.493 56.754 56.287 -0.044 0.000 0.982 71 K CB -0.585 31.903 32.500 -0.020 0.000 0.795 71 K HN 0.490 nan 8.250 nan 0.000 0.491 72 C N 2.010 121.292 119.300 -0.029 0.000 2.271 72 C HA 0.397 4.857 4.460 -0.000 0.000 0.323 72 C C 1.342 176.329 174.990 -0.005 0.000 1.245 72 C CA -0.879 58.150 59.018 0.017 0.000 1.548 72 C CB 0.499 28.292 27.740 0.088 0.000 2.214 72 C HN 0.222 nan 8.230 nan 0.000 0.477 73 K N 1.649 122.048 120.400 -0.002 0.000 2.031 73 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 73 K C 1.346 177.939 176.600 -0.013 0.000 1.049 73 K CA 2.087 58.365 56.287 -0.016 0.000 0.939 73 K CB -0.121 32.368 32.500 -0.018 0.000 0.717 73 K HN 0.878 nan 8.250 nan 0.000 0.438 74 T N -1.897 112.661 114.554 0.006 0.000 2.936 74 T HA 0.233 4.583 4.350 -0.000 0.000 0.282 74 T C 0.588 175.318 174.700 0.051 0.000 1.003 74 T CA -0.808 61.290 62.100 -0.003 0.000 1.005 74 T CB 1.341 70.204 68.868 -0.009 0.000 1.097 74 T HN -0.024 nan 8.240 nan 0.000 0.532 75 N N -0.345 118.366 118.700 0.018 0.000 2.216 75 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 75 N C 2.044 177.755 175.510 0.335 0.000 1.017 75 N CA 0.472 53.601 53.050 0.132 0.000 0.861 75 N CB -0.187 38.325 38.487 0.041 0.000 0.986 75 N HN 0.649 nan 8.380 nan 0.000 0.428 76 R N 1.502 122.180 120.500 0.297 0.000 2.117 76 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 76 R C 1.477 178.109 176.300 0.555 0.000 1.143 76 R CA 1.562 57.992 56.100 0.550 0.000 0.968 76 R CB -0.009 30.531 30.300 0.399 0.000 0.863 76 R HN 0.347 nan 8.270 nan 0.000 0.444 77 E N -0.035 120.356 120.200 0.318 0.000 2.072 77 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 77 E C 1.971 178.782 176.600 0.351 0.000 0.982 77 E CA 1.213 57.766 56.400 0.255 0.000 0.803 77 E CB 0.094 29.865 29.700 0.118 0.000 0.755 77 E HN 0.317 nan 8.360 nan 0.000 0.453 78 K N 0.393 121.002 120.400 0.348 0.000 2.032 78 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 78 K C 2.090 178.959 176.600 0.449 0.000 1.048 78 K CA 1.167 57.734 56.287 0.466 0.000 0.927 78 K CB -0.414 32.327 32.500 0.401 0.000 0.712 78 K HN 0.071 nan 8.250 nan 0.000 0.441 79 F N 1.520 121.599 119.950 0.215 0.000 2.011 79 F HA -0.320 4.207 4.527 -0.000 0.000 0.296 79 F C 2.147 178.045 175.800 0.163 0.000 1.144 79 F CA 1.496 59.538 58.000 0.069 0.000 1.185 79 F CB -1.056 37.986 39.000 0.071 0.000 0.961 79 F HN -0.005 nan 8.300 nan 0.000 0.485 80 Y N -0.266 120.094 120.300 0.101 0.000 2.133 80 Y HA -0.322 4.228 4.550 -0.000 0.000 0.279 80 Y C 2.401 178.297 175.900 -0.006 0.000 1.209 80 Y CA 2.011 60.113 58.100 0.004 0.000 1.152 80 Y CB -0.891 37.647 38.460 0.130 0.000 0.961 80 Y HN 0.247 nan 8.280 nan 0.000 0.512 81 L N -1.422 119.969 121.223 0.279 0.000 2.109 81 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 81 L C 2.090 179.057 176.870 0.161 0.000 1.086 81 L CA 1.546 56.543 54.840 0.261 0.000 0.760 81 L CB -1.022 41.275 42.059 0.398 0.000 0.910 81 L HN 0.306 nan 8.230 nan 0.000 0.437 82 Y N 0.517 120.682 120.300 -0.224 0.000 2.181 82 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 82 Y C 2.236 177.975 175.900 -0.268 0.000 1.146 82 Y CA 2.273 60.023 58.100 -0.582 0.000 1.164 82 Y CB -0.389 37.405 38.460 -1.111 0.000 0.982 82 Y HN 0.414 nan 8.280 nan 0.000 0.515 83 N N -0.400 118.187 118.700 -0.189 0.000 2.188 83 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 83 N C 1.604 176.984 175.510 -0.215 0.000 1.018 83 N CA 1.185 54.098 53.050 -0.228 0.000 0.858 83 N CB -0.105 38.233 38.487 -0.249 0.000 0.989 83 N HN 0.504 nan 8.380 nan 0.000 0.426 84 E N 0.931 121.067 120.200 -0.108 0.000 2.015 84 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 84 E C 1.788 178.319 176.600 -0.115 0.000 0.991 84 E CA 0.836 57.193 56.400 -0.071 0.000 0.802 84 E CB -0.183 29.530 29.700 0.023 0.000 0.759 84 E HN 0.172 nan 8.360 nan 0.000 0.447 85 L N 1.613 122.810 121.223 -0.042 0.000 2.129 85 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 85 L C 2.386 179.105 176.870 -0.252 0.000 1.087 85 L CA 1.390 56.233 54.840 0.005 0.000 0.757 85 L CB -1.072 41.156 42.059 0.281 0.000 0.896 85 L HN 0.003 nan 8.230 nan 0.000 0.434 86 S N -0.635 114.764 115.700 -0.502 0.000 2.387 86 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 86 S C 1.942 176.009 174.600 -0.889 0.000 1.035 86 S CA 1.192 58.781 58.200 -1.018 0.000 1.014 86 S CB -0.312 62.279 63.200 -1.015 0.000 0.836 86 S HN 0.396 nan 8.310 nan 0.000 0.466 87 L N 0.833 121.750 121.223 -0.510 0.000 2.313 87 L HA -0.030 4.310 4.340 -0.000 0.000 0.214 87 L C 2.420 179.146 176.870 -0.240 0.000 1.119 87 L CA 1.252 55.882 54.840 -0.350 0.000 0.809 87 L CB -0.506 41.414 42.059 -0.233 0.000 0.933 87 L HN 0.437 nan 8.230 nan 0.000 0.449 88 T N -5.786 108.642 114.554 -0.210 0.000 3.000 88 T HA 0.093 4.443 4.350 -0.000 0.000 0.248 88 T C 1.015 175.648 174.700 -0.112 0.000 1.034 88 T CA -0.050 61.975 62.100 -0.124 0.000 1.060 88 T CB -0.355 68.472 68.868 -0.070 0.000 0.983 88 T HN 0.066 nan 8.240 nan 0.000 0.482 89 T N 3.685 118.149 114.554 -0.150 0.000 2.623 89 T HA -0.009 4.341 4.350 -0.000 0.000 0.359 89 T C 1.111 175.747 174.700 -0.106 0.000 1.077 89 T CA 0.532 62.561 62.100 -0.118 0.000 1.075 89 T CB 0.221 68.989 68.868 -0.167 0.000 0.999 89 T HN 0.578 nan 8.240 nan 0.000 0.548 90 E N -0.787 119.324 120.200 -0.148 0.000 2.630 90 E HA 0.062 4.412 4.350 -0.000 0.000 0.218 90 E C -0.610 176.115 176.600 0.208 0.000 0.977 90 E CA -0.122 56.262 56.400 -0.027 0.000 1.038 90 E CB 0.171 29.835 29.700 -0.060 0.000 1.051 90 E HN 0.817 nan 8.360 nan 0.000 0.487 91 Y N -0.168 120.196 120.300 0.106 0.000 2.496 91 Y HA 0.214 4.764 4.550 -0.000 0.000 0.331 91 Y C 0.962 176.925 175.900 0.104 0.000 1.140 91 Y CA -1.257 56.929 58.100 0.143 0.000 1.166 91 Y CB 0.922 39.559 38.460 0.295 0.000 1.249 91 Y HN -0.044 nan 8.280 nan 0.000 0.479 92 Y N 0.712 121.059 120.300 0.079 0.000 2.673 92 Y HA -0.586 3.964 4.550 -0.000 0.000 0.490 92 Y C 1.631 177.406 175.900 -0.209 0.000 0.964 92 Y CA 2.240 60.254 58.100 -0.143 0.000 3.229 92 Y CB -1.635 36.672 38.460 -0.254 0.000 0.892 92 Y HN 0.690 nan 8.280 nan 0.000 0.572 93 Y N -0.067 120.200 120.300 -0.054 0.000 2.181 93 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 93 Y C -0.466 175.303 175.900 -0.220 0.000 1.179 93 Y CA 2.051 60.044 58.100 -0.179 0.000 1.179 93 Y CB -1.953 36.383 38.460 -0.206 0.000 0.973 93 Y HN 0.302 nan 8.280 nan 0.000 0.519 94 P HA -0.090 nan 4.420 nan 0.000 0.234 94 P C 0.711 177.946 177.300 -0.107 0.000 1.167 94 P CA 1.338 64.404 63.100 -0.057 0.000 0.763 94 P CB -0.005 31.697 31.700 0.003 0.000 0.835 95 L N -1.544 119.563 121.223 -0.195 0.000 2.728 95 L HA 0.109 4.449 4.340 -0.000 0.000 0.238 95 L C 1.864 178.583 176.870 -0.253 0.000 1.143 95 L CA -0.001 54.712 54.840 -0.211 0.000 0.937 95 L CB -0.181 41.697 42.059 -0.301 0.000 1.225 95 L HN -0.154 nan 8.230 nan 0.000 0.507 96 Q N 0.279 119.911 119.800 -0.279 0.000 2.135 96 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 96 Q C 1.763 177.696 176.000 -0.111 0.000 0.981 96 Q CA 1.329 56.991 55.803 -0.234 0.000 0.856 96 Q CB -0.264 28.361 28.738 -0.187 0.000 0.902 96 Q HN 0.506 nan 8.270 nan 0.000 0.425 97 N N 0.191 118.843 118.700 -0.080 0.000 2.039 97 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 97 N C 1.627 177.153 175.510 0.027 0.000 1.044 97 N CA 1.608 54.651 53.050 -0.012 0.000 0.847 97 N CB -0.074 38.401 38.487 -0.020 0.000 1.030 97 N HN 0.241 nan 8.380 nan 0.000 0.422 98 A N 1.377 124.223 122.820 0.043 0.000 1.978 98 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 98 A C 2.296 179.908 177.584 0.046 0.000 1.170 98 A CA 0.891 52.972 52.037 0.075 0.000 0.636 98 A CB -0.570 18.522 19.000 0.154 0.000 0.810 98 A HN 0.283 nan 8.150 nan 0.000 0.448 99 I N -0.497 120.126 120.570 0.089 0.000 2.163 99 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 99 I C 2.319 178.513 176.117 0.128 0.000 1.081 99 I CA 1.356 62.719 61.300 0.106 0.000 1.353 99 I CB -0.396 37.579 38.000 -0.043 0.000 1.054 99 I HN 0.307 nan 8.210 nan 0.000 0.407 100 I N 0.628 121.243 120.570 0.076 0.000 2.145 100 I HA -0.369 3.801 4.170 -0.000 0.000 0.244 100 I C 2.641 178.828 176.117 0.117 0.000 1.075 100 I CA 1.703 63.061 61.300 0.098 0.000 1.332 100 I CB -0.437 37.618 38.000 0.091 0.000 1.033 100 I HN 0.335 nan 8.210 nan 0.000 0.410 101 E N 0.743 120.992 120.200 0.083 0.000 2.017 101 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 101 E C 2.217 178.824 176.600 0.012 0.000 0.997 101 E CA 1.609 58.047 56.400 0.063 0.000 0.804 101 E CB -0.212 29.537 29.700 0.082 0.000 0.757 101 E HN 0.401 nan 8.360 nan 0.000 0.448 102 F N 0.505 120.262 119.950 -0.321 0.000 2.115 102 F HA -0.308 4.219 4.527 -0.000 0.000 0.300 102 F C 2.115 177.775 175.800 -0.233 0.000 1.092 102 F CA 1.898 59.492 58.000 -0.677 0.000 1.245 102 F CB -0.609 37.571 39.000 -1.367 0.000 0.995 102 F HN 0.160 nan 8.300 nan 0.000 0.481 103 Y N 1.305 121.581 120.300 -0.039 0.000 2.352 103 Y HA -0.135 4.414 4.550 -0.000 0.000 0.292 103 Y C 2.750 178.651 175.900 0.003 0.000 1.136 103 Y CA 1.913 59.984 58.100 -0.049 0.000 1.227 103 Y CB -0.666 37.851 38.460 0.095 0.000 0.991 103 Y HN 0.265 nan 8.280 nan 0.000 0.545 104 T N -2.610 112.002 114.554 0.097 0.000 2.951 104 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 104 T C 1.055 175.801 174.700 0.076 0.000 1.073 104 T CA 1.200 63.398 62.100 0.165 0.000 1.134 104 T CB -0.171 68.758 68.868 0.100 0.000 0.884 104 T HN 0.357 nan 8.240 nan 0.000 0.479 105 E N -0.042 120.044 120.200 -0.189 0.000 2.423 105 E HA 0.187 4.537 4.350 -0.000 0.000 0.198 105 E C -0.684 175.449 176.600 -0.778 0.000 1.038 105 E CA -0.114 56.041 56.400 -0.409 0.000 1.011 105 E CB 0.233 29.728 29.700 -0.342 0.000 1.118 105 E HN 0.671 nan 8.360 nan 0.000 0.451 106 Y N -1.615 118.343 120.300 -0.571 0.000 3.101 106 Y HA -0.047 4.503 4.550 -0.000 0.000 0.311 106 Y C 1.149 176.676 175.900 -0.621 0.000 0.967 106 Y CA -0.871 56.847 58.100 -0.637 0.000 1.233 106 Y CB -0.460 37.462 38.460 -0.895 0.000 1.406 106 Y HN 0.147 nan 8.280 nan 0.000 0.577 107 Y N -0.382 119.589 120.300 -0.550 0.000 2.509 107 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 107 Y C 1.402 177.145 175.900 -0.263 0.000 1.133 107 Y CA 0.890 58.634 58.100 -0.593 0.000 1.283 107 Y CB -0.447 37.647 38.460 -0.610 0.000 1.001 107 Y HN -0.143 nan 8.280 nan 0.000 0.555 108 K N 0.766 120.706 120.400 -0.767 0.000 2.486 108 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 108 K C 1.006 177.463 176.600 -0.239 0.000 1.033 108 K CA 0.852 56.830 56.287 -0.515 0.000 1.004 108 K CB -0.001 32.119 32.500 -0.633 0.000 0.798 108 K HN 0.418 nan 8.250 nan 0.000 0.495 109 T N -1.769 112.676 114.554 -0.182 0.000 2.923 109 T HA 0.145 4.495 4.350 -0.000 0.000 0.281 109 T C 0.677 175.349 174.700 -0.048 0.000 0.995 109 T CA -0.710 61.343 62.100 -0.078 0.000 0.985 109 T CB 1.600 70.463 68.868 -0.010 0.000 1.114 109 T HN 0.063 nan 8.240 nan 0.000 0.548 110 N N -0.271 118.418 118.700 -0.017 0.000 2.436 110 N HA -0.024 4.716 4.740 -0.000 0.000 0.178 110 N C 1.874 177.393 175.510 0.014 0.000 1.026 110 N CA 0.414 53.465 53.050 0.003 0.000 0.880 110 N CB 0.039 38.531 38.487 0.009 0.000 1.061 110 N HN 0.566 nan 8.380 nan 0.000 0.434 111 S N 0.563 116.268 115.700 0.009 0.000 2.528 111 S HA -0.037 4.433 4.470 -0.000 0.000 0.244 111 S C 1.753 176.370 174.600 0.029 0.000 0.982 111 S CA 0.391 58.602 58.200 0.017 0.000 0.953 111 S CB -0.294 62.912 63.200 0.009 0.000 0.754 111 S HN 0.259 nan 8.310 nan 0.000 0.529 112 I N 2.470 123.050 120.570 0.018 0.000 2.162 112 I HA -0.093 4.077 4.170 -0.000 0.000 0.238 112 I C 2.080 178.281 176.117 0.141 0.000 1.076 112 I CA 1.081 62.410 61.300 0.048 0.000 1.353 112 I CB -1.547 36.405 38.000 -0.079 0.000 1.063 112 I HN 0.376 nan 8.210 nan 0.000 0.408 113 N N 0.766 119.546 118.700 0.135 0.000 2.258 113 N HA -0.225 4.515 4.740 -0.000 0.000 0.187 113 N C 1.722 177.307 175.510 0.125 0.000 1.012 113 N CA 1.060 54.216 53.050 0.176 0.000 0.870 113 N CB -0.102 38.468 38.487 0.138 0.000 0.977 113 N HN 0.494 nan 8.380 nan 0.000 0.434 114 E N 1.623 121.877 120.200 0.090 0.000 2.022 114 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 114 E C 1.496 178.136 176.600 0.066 0.000 0.973 114 E CA 0.686 57.126 56.400 0.066 0.000 0.816 114 E CB 0.148 29.876 29.700 0.048 0.000 0.781 114 E HN 0.002 nan 8.360 nan 0.000 0.456 115 K N 0.605 121.045 120.400 0.066 0.000 2.074 115 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 115 K C 1.971 178.613 176.600 0.069 0.000 1.048 115 K CA 1.064 57.384 56.287 0.056 0.000 0.926 115 K CB -0.595 31.938 32.500 0.055 0.000 0.713 115 K HN 0.190 nan 8.250 nan 0.000 0.444 116 M N 0.925 120.598 119.600 0.122 0.000 2.752 116 M HA -0.050 4.430 4.480 -0.000 0.000 0.214 116 M C 0.362 176.711 176.300 0.081 0.000 1.123 116 M CA 0.755 56.141 55.300 0.142 0.000 1.017 116 M CB -0.373 32.416 32.600 0.315 0.000 1.785 116 M HN 0.086 nan 8.290 nan 0.000 0.499 117 N N -2.078 116.659 118.700 0.061 0.000 1.893 117 N HA 0.063 4.803 4.740 -0.000 0.000 0.232 117 N C 1.112 176.647 175.510 0.041 0.000 1.392 117 N CA 0.096 53.174 53.050 0.047 0.000 0.801 117 N CB 0.230 38.751 38.487 0.056 0.000 1.084 117 N HN -0.067 nan 8.380 nan 0.000 0.479 118 K N 0.934 121.356 120.400 0.037 0.000 2.076 118 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 118 K C 1.628 178.245 176.600 0.027 0.000 1.051 118 K CA 0.545 56.849 56.287 0.028 0.000 0.949 118 K CB -0.406 32.107 32.500 0.022 0.000 0.726 118 K HN 0.301 nan 8.250 nan 0.000 0.443 119 L N 1.059 122.296 121.223 0.023 0.000 2.275 119 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 119 L C 2.185 179.079 176.870 0.040 0.000 1.119 119 L CA 1.103 55.955 54.840 0.020 0.000 0.790 119 L CB -0.114 41.947 42.059 0.003 0.000 0.919 119 L HN 0.279 nan 8.230 nan 0.000 0.443 120 E N -0.104 120.121 120.200 0.042 0.000 2.204 120 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 120 E C 1.486 178.183 176.600 0.161 0.000 0.989 120 E CA 0.796 57.252 56.400 0.093 0.000 0.824 120 E CB 0.167 29.906 29.700 0.065 0.000 0.756 120 E HN 0.601 nan 8.360 nan 0.000 0.477 121 N N 0.669 119.424 118.700 0.093 0.000 2.331 121 N HA -0.128 4.612 4.740 -0.000 0.000 0.180 121 N C 1.574 177.130 175.510 0.075 0.000 1.019 121 N CA 0.693 53.785 53.050 0.071 0.000 0.881 121 N CB -0.020 38.485 38.487 0.030 0.000 0.972 121 N HN 0.166 nan 8.380 nan 0.000 0.435 122 K N 0.264 120.713 120.400 0.081 0.000 2.021 122 K HA -0.120 4.199 4.320 -0.000 0.000 0.205 122 K C 2.024 178.690 176.600 0.111 0.000 1.047 122 K CA 0.573 56.900 56.287 0.066 0.000 0.943 122 K CB -0.268 32.254 32.500 0.037 0.000 0.725 122 K HN -0.024 nan 8.250 nan 0.000 0.439 123 Y N 2.024 122.303 120.300 -0.035 0.000 2.096 123 Y HA -0.287 4.263 4.550 -0.000 0.000 0.278 123 Y C 1.704 177.677 175.900 0.122 0.000 1.192 123 Y CA 2.272 60.354 58.100 -0.030 0.000 1.143 123 Y CB -0.249 38.191 38.460 -0.033 0.000 0.963 123 Y HN 0.262 nan 8.280 nan 0.000 0.505 124 I N -2.913 117.748 120.570 0.152 0.000 3.728 124 I HA 0.116 4.286 4.170 -0.000 0.000 0.307 124 I C 1.800 178.020 176.117 0.172 0.000 1.276 124 I CA 1.022 62.404 61.300 0.138 0.000 1.285 124 I CB -0.348 37.743 38.000 0.152 0.000 1.038 124 I HN 0.056 nan 8.210 nan 0.000 0.445 125 D N 2.475 122.937 120.400 0.103 0.000 2.137 125 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 125 D C 2.340 178.670 176.300 0.050 0.000 0.998 125 D CA 2.594 56.645 54.000 0.085 0.000 0.839 125 D CB -0.008 40.818 40.800 0.043 0.000 0.962 125 D HN 0.434 nan 8.370 nan 0.000 0.446 126 A N -0.785 121.958 122.820 -0.128 0.000 1.915 126 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 126 A C 2.275 179.617 177.584 -0.404 0.000 1.198 126 A CA 2.072 53.880 52.037 -0.381 0.000 0.647 126 A CB -1.500 16.863 19.000 -1.062 0.000 0.825 126 A HN 0.536 nan 8.150 nan 0.000 0.456 127 Y N -1.552 118.608 120.300 -0.233 0.000 2.293 127 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 127 Y C 2.536 178.506 175.900 0.117 0.000 1.137 127 Y CA 1.517 59.547 58.100 -0.118 0.000 1.202 127 Y CB -0.494 38.029 38.460 0.105 0.000 0.990 127 Y HN 0.547 nan 8.280 nan 0.000 0.537 128 H N -0.362 118.855 119.070 0.246 0.000 2.321 128 H HA -0.132 4.423 4.556 -0.000 0.000 0.300 128 H C 2.155 177.593 175.328 0.182 0.000 1.087 128 H CA 1.962 58.155 56.048 0.242 0.000 1.319 128 H CB -0.100 29.754 29.762 0.154 0.000 1.379 128 H HN 0.191 nan 8.280 nan 0.000 0.501 129 V N 1.106 121.135 119.914 0.191 0.000 2.237 129 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 129 V C 2.798 178.941 176.094 0.081 0.000 1.046 129 V CA 1.799 64.174 62.300 0.124 0.000 1.007 129 V CB -0.654 31.228 31.823 0.098 0.000 0.638 129 V HN 0.233 nan 8.190 nan 0.000 0.445 130 I N -0.602 119.974 120.570 0.010 0.000 2.185 130 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 130 I C 2.161 178.345 176.117 0.111 0.000 1.088 130 I CA 2.019 63.315 61.300 -0.006 0.000 1.347 130 I CB -0.646 37.235 38.000 -0.198 0.000 1.041 130 I HN 0.179 nan 8.210 nan 0.000 0.415 131 F N 0.232 120.301 119.950 0.198 0.000 2.187 131 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 131 F C 2.471 178.418 175.800 0.245 0.000 1.091 131 F CA 1.289 59.413 58.000 0.207 0.000 1.308 131 F CB -0.839 38.121 39.000 -0.067 0.000 1.030 131 F HN -0.044 nan 8.300 nan 0.000 0.487 132 K N 0.474 120.992 120.400 0.196 0.000 1.985 132 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 132 K C 2.120 178.802 176.600 0.137 0.000 1.047 132 K CA 1.799 58.143 56.287 0.094 0.000 0.932 132 K CB -0.236 32.245 32.500 -0.031 0.000 0.716 132 K HN -0.002 nan 8.250 nan 0.000 0.439 133 E N -0.162 120.107 120.200 0.114 0.000 2.130 133 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 133 E C 1.710 178.316 176.600 0.009 0.000 0.998 133 E CA 1.703 58.138 56.400 0.058 0.000 0.806 133 E CB -0.558 29.171 29.700 0.049 0.000 0.738 133 E HN 0.521 nan 8.360 nan 0.000 0.459 134 G N 0.138 108.987 108.800 0.082 0.000 2.432 134 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 134 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 134 G C 1.532 176.231 174.900 -0.336 0.000 1.135 134 G CA 0.759 45.666 45.100 -0.322 0.000 0.767 134 G HN 0.203 nan 8.290 nan 0.000 0.550 135 N N 0.129 118.867 118.700 0.063 0.000 2.207 135 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 135 N C 1.901 177.403 175.510 -0.012 0.000 1.020 135 N CA 0.450 53.538 53.050 0.063 0.000 0.858 135 N CB -0.220 38.359 38.487 0.154 0.000 0.991 135 N HN 0.122 nan 8.380 nan 0.000 0.427 136 L N 1.149 122.370 121.223 -0.003 0.000 2.456 136 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 136 L C 1.110 177.947 176.870 -0.055 0.000 1.148 136 L CA 1.157 55.987 54.840 -0.016 0.000 0.825 136 L CB -0.548 41.512 42.059 0.001 0.000 0.937 136 L HN 0.138 nan 8.230 nan 0.000 0.450 137 N N -1.026 117.609 118.700 -0.110 0.000 2.241 137 N HA 0.143 4.883 4.740 -0.000 0.000 0.238 137 N C 1.130 176.528 175.510 -0.188 0.000 1.244 137 N CA 0.626 53.590 53.050 -0.142 0.000 0.880 137 N CB 0.473 38.862 38.487 -0.163 0.000 1.179 137 N HN 0.092 nan 8.380 nan 0.000 0.513 138 G N 0.764 109.458 108.800 -0.176 0.000 2.200 138 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 138 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 138 G C 0.825 175.577 174.900 -0.246 0.000 0.993 138 G CA 0.874 45.877 45.100 -0.162 0.000 0.701 138 G HN 0.566 nan 8.290 nan 0.000 0.524 139 E N -1.735 118.167 120.200 -0.497 0.000 2.268 139 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 139 E C 1.066 177.433 176.600 -0.389 0.000 0.995 139 E CA 1.416 57.447 56.400 -0.615 0.000 0.836 139 E CB 0.010 29.018 29.700 -1.153 0.000 0.763 139 E HN 0.932 nan 8.360 nan 0.000 0.491 140 W N -1.963 119.350 121.300 0.020 0.000 2.799 140 W HA 0.417 5.077 4.660 -0.000 0.000 0.416 140 W C -1.203 175.314 176.519 -0.003 0.000 1.108 140 W CA -1.058 56.291 57.345 0.006 0.000 1.169 140 W CB 0.480 29.947 29.460 0.012 0.000 1.471 140 W HN -0.365 nan 8.180 nan 0.000 0.586 141 S N 1.625 117.546 115.700 0.368 0.000 2.524 141 S HA 0.545 5.015 4.470 -0.000 0.000 0.227 141 S C -1.403 173.264 174.600 0.111 0.000 1.304 141 S CA -0.503 57.819 58.200 0.203 0.000 1.185 141 S CB -0.490 62.767 63.200 0.095 0.000 1.104 141 S HN 0.367 nan 8.310 nan 0.000 0.475 142 I N 5.590 126.230 120.570 0.118 0.000 2.297 142 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 142 I C 1.294 177.393 176.117 -0.029 0.000 1.033 142 I CA -0.403 60.869 61.300 -0.046 0.000 1.253 142 I CB 0.375 38.290 38.000 -0.143 0.000 1.396 142 I HN 0.795 nan 8.210 nan 0.000 0.476 143 N N 4.601 123.270 118.700 -0.052 0.000 2.173 143 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 143 N C -0.046 175.442 175.510 -0.037 0.000 1.025 143 N CA 0.324 53.355 53.050 -0.031 0.000 0.852 143 N CB 0.020 38.487 38.487 -0.033 0.000 0.998 143 N HN 0.548 nan 8.380 nan 0.000 0.427 144 D N 0.992 121.350 120.400 -0.069 0.000 2.973 144 D HA 0.135 4.775 4.640 -0.000 0.000 0.263 144 D C 0.971 177.218 176.300 -0.088 0.000 1.266 144 D CA -0.603 53.361 54.000 -0.060 0.000 0.975 144 D CB 0.614 41.375 40.800 -0.065 0.000 1.032 144 D HN 0.056 nan 8.370 nan 0.000 0.510 145 V N 1.032 120.902 119.914 -0.072 0.000 2.250 145 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 145 V C 2.121 178.208 176.094 -0.012 0.000 1.060 145 V CA 1.804 64.041 62.300 -0.104 0.000 1.030 145 V CB -0.451 31.303 31.823 -0.115 0.000 0.643 145 V HN 0.497 nan 8.190 nan 0.000 0.445 146 N N -0.169 118.600 118.700 0.114 0.000 2.309 146 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 146 N C 1.823 177.372 175.510 0.064 0.000 1.018 146 N CA 1.469 54.619 53.050 0.167 0.000 0.876 146 N CB -0.206 38.373 38.487 0.153 0.000 0.972 146 N HN 0.546 nan 8.380 nan 0.000 0.434 147 A N 0.848 123.671 122.820 0.005 0.000 1.841 147 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 147 A C 2.501 180.055 177.584 -0.050 0.000 1.195 147 A CA 1.149 53.175 52.037 -0.018 0.000 0.611 147 A CB -0.832 18.146 19.000 -0.037 0.000 0.835 147 A HN 0.072 nan 8.150 nan 0.000 0.443 148 V N 0.316 120.146 119.914 -0.140 0.000 2.392 148 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 148 V C 2.775 178.742 176.094 -0.213 0.000 1.059 148 V CA 2.349 64.501 62.300 -0.246 0.000 1.051 148 V CB -0.815 30.644 31.823 -0.607 0.000 0.658 148 V HN 0.558 nan 8.190 nan 0.000 0.455 149 S N -0.654 114.991 115.700 -0.093 0.000 2.368 149 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 149 S C 1.987 176.575 174.600 -0.021 0.000 1.029 149 S CA 1.332 59.617 58.200 0.141 0.000 0.988 149 S CB -0.214 63.186 63.200 0.334 0.000 0.838 149 S HN 0.590 nan 8.310 nan 0.000 0.462 150 K N 0.890 121.293 120.400 0.004 0.000 2.025 150 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 150 K C 1.999 178.565 176.600 -0.056 0.000 1.049 150 K CA 1.166 57.453 56.287 -0.000 0.000 0.933 150 K CB -0.361 32.166 32.500 0.046 0.000 0.714 150 K HN 0.310 nan 8.250 nan 0.000 0.438 151 I N 1.170 121.716 120.570 -0.039 0.000 2.163 151 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 151 I C 2.542 178.575 176.117 -0.140 0.000 1.085 151 I CA 1.231 62.522 61.300 -0.015 0.000 1.347 151 I CB -0.499 37.560 38.000 0.098 0.000 1.044 151 I HN 0.163 nan 8.210 nan 0.000 0.408 152 A N 0.985 123.625 122.820 -0.300 0.000 1.841 152 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 152 A C 2.601 179.756 177.584 -0.714 0.000 1.199 152 A CA 2.288 53.965 52.037 -0.600 0.000 0.621 152 A CB -1.235 17.411 19.000 -0.589 0.000 0.835 152 A HN 0.424 nan 8.150 nan 0.000 0.445 153 A N 0.091 122.332 122.820 -0.965 0.000 1.884 153 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 153 A C 1.946 179.344 177.584 -0.310 0.000 1.197 153 A CA 2.280 53.869 52.037 -0.747 0.000 0.637 153 A CB -1.225 17.299 19.000 -0.792 0.000 0.827 153 A HN 0.758 nan 8.150 nan 0.000 0.450 154 N N -0.298 118.331 118.700 -0.118 0.000 2.084 154 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 154 N C 2.050 177.538 175.510 -0.038 0.000 1.030 154 N CA 1.084 54.172 53.050 0.063 0.000 0.849 154 N CB -0.299 38.243 38.487 0.091 0.000 1.012 154 N HN 0.527 nan 8.380 nan 0.000 0.423 155 A N 1.019 123.753 122.820 -0.143 0.000 1.859 155 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 155 A C 2.434 179.788 177.584 -0.382 0.000 1.198 155 A CA 1.558 53.446 52.037 -0.249 0.000 0.629 155 A CB -1.116 17.702 19.000 -0.303 0.000 0.830 155 A HN 0.111 nan 8.150 nan 0.000 0.446 156 V N 0.741 120.405 119.914 -0.417 0.000 2.252 156 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 156 V C 2.394 178.361 176.094 -0.212 0.000 1.056 156 V CA 2.461 64.546 62.300 -0.359 0.000 1.022 156 V CB -1.211 30.510 31.823 -0.170 0.000 0.641 156 V HN 0.805 nan 8.190 nan 0.000 0.445 157 N N -0.102 118.578 118.700 -0.033 0.000 2.137 157 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 157 N C 1.906 177.318 175.510 -0.163 0.000 1.017 157 N CA 1.330 54.429 53.050 0.082 0.000 0.859 157 N CB -0.317 38.335 38.487 0.275 0.000 1.002 157 N HN 0.517 nan 8.380 nan 0.000 0.428 158 G N 1.228 109.932 108.800 -0.160 0.000 2.480 158 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 158 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 158 G C 1.502 176.267 174.900 -0.225 0.000 1.200 158 G CA 0.846 45.842 45.100 -0.174 0.000 0.782 158 G HN 0.302 nan 8.290 nan 0.000 0.554 159 I N 0.384 120.822 120.570 -0.219 0.000 2.208 159 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 159 I C 2.791 178.785 176.117 -0.205 0.000 1.097 159 I CA 0.577 61.760 61.300 -0.195 0.000 1.363 159 I CB -0.303 37.536 38.000 -0.268 0.000 1.051 159 I HN 0.039 nan 8.210 nan 0.000 0.413 160 V N 0.367 120.118 119.914 -0.271 0.000 2.343 160 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 160 V C 2.434 178.387 176.094 -0.236 0.000 1.051 160 V CA 2.481 64.613 62.300 -0.281 0.000 1.036 160 V CB -0.849 30.721 31.823 -0.422 0.000 0.654 160 V HN 0.471 nan 8.190 nan 0.000 0.451 161 T N -0.131 114.194 114.554 -0.382 0.000 2.851 161 T HA 0.018 4.368 4.350 -0.000 0.000 0.262 161 T C 0.989 175.402 174.700 -0.479 0.000 1.043 161 T CA 1.055 62.833 62.100 -0.537 0.000 1.140 161 T CB -0.228 68.090 68.868 -0.918 0.000 0.872 161 T HN 0.389 nan 8.240 nan 0.000 0.446 162 F N 2.111 122.059 119.950 -0.003 0.000 2.819 162 F HA 0.337 4.864 4.527 0.000 0.000 0.294 162 F C 1.493 177.296 175.800 0.005 0.000 1.166 162 F CA -0.699 57.303 58.000 0.002 0.000 1.374 162 F CB -0.629 38.363 39.000 -0.014 0.000 0.956 162 F HN 0.144 nan 8.300 nan 0.000 0.509 163 T N -5.673 108.941 114.554 0.101 0.000 3.328 163 T HA 0.103 4.453 4.350 -0.000 0.000 0.305 163 T C 0.165 174.886 174.700 0.036 0.000 0.939 163 T CA -0.211 61.923 62.100 0.056 0.000 0.950 163 T CB -1.121 67.750 68.868 0.005 0.000 1.182 163 T HN 0.201 nan 8.240 nan 0.000 0.545 164 H N 2.629 121.685 119.070 -0.023 0.000 3.513 164 H HA 0.341 4.896 4.556 -0.000 0.000 0.253 164 H C 1.016 176.338 175.328 -0.010 0.000 1.514 164 H CA 1.452 57.479 56.048 -0.034 0.000 1.565 164 H CB -0.182 29.554 29.762 -0.043 0.000 1.776 164 H HN 0.806 nan 8.280 nan 0.000 0.562 165 E N 0.462 120.549 120.200 -0.188 0.000 1.884 165 E HA -0.121 4.229 4.350 -0.000 0.000 0.260 165 E C -0.560 175.979 176.600 -0.101 0.000 1.063 165 E CA -0.449 55.875 56.400 -0.125 0.000 1.812 165 E CB -0.381 29.314 29.700 -0.009 0.000 3.592 165 E HN 0.433 nan 8.360 nan 0.000 0.989 166 Q N 3.715 123.480 119.800 -0.059 0.000 2.304 166 Q HA -0.042 4.297 4.340 -0.000 0.000 0.315 166 Q C 0.145 176.107 176.000 -0.065 0.000 1.075 166 Q CA 0.495 56.271 55.803 -0.045 0.000 0.988 166 Q CB -0.113 28.610 28.738 -0.025 0.000 1.146 166 Q HN 0.391 nan 8.270 nan 0.000 0.383 167 N N 2.980 121.649 118.700 -0.052 0.000 1.807 167 N HA -0.235 4.505 4.740 -0.000 0.000 0.325 167 N C 0.561 176.033 175.510 -0.062 0.000 1.287 167 N CA 0.201 53.220 53.050 -0.053 0.000 0.790 167 N CB 0.293 38.760 38.487 -0.033 0.000 1.020 167 N HN 0.810 nan 8.380 nan 0.000 0.505 168 I N 3.586 124.110 120.570 -0.076 0.000 2.462 168 I HA -0.329 3.840 4.170 -0.000 0.000 0.259 168 I C 1.390 177.473 176.117 -0.057 0.000 1.156 168 I CA 1.534 62.785 61.300 -0.080 0.000 1.417 168 I CB -0.287 37.667 38.000 -0.077 0.000 1.088 168 I HN 0.585 nan 8.210 nan 0.000 0.442 169 N N -0.317 118.359 118.700 -0.040 0.000 2.415 169 N HA -0.105 4.635 4.740 -0.000 0.000 0.176 169 N C 1.716 177.216 175.510 -0.018 0.000 1.042 169 N CA 0.669 53.704 53.050 -0.025 0.000 0.902 169 N CB -0.231 38.246 38.487 -0.016 0.000 0.986 169 N HN 0.577 nan 8.380 nan 0.000 0.447 170 E N 1.857 122.044 120.200 -0.021 0.000 2.072 170 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 170 E C 1.619 178.210 176.600 -0.014 0.000 0.985 170 E CA 0.739 57.131 56.400 -0.012 0.000 0.801 170 E CB 0.252 29.943 29.700 -0.015 0.000 0.750 170 E HN 0.203 nan 8.360 nan 0.000 0.452 171 R N 0.429 120.910 120.500 -0.033 0.000 2.082 171 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 171 R C 2.545 178.824 176.300 -0.036 0.000 1.136 171 R CA 1.423 57.496 56.100 -0.045 0.000 0.935 171 R CB -0.947 29.307 30.300 -0.076 0.000 0.842 171 R HN 0.332 nan 8.270 nan 0.000 0.430 172 I N 1.212 121.761 120.570 -0.034 0.000 2.248 172 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 172 I C 2.314 178.441 176.117 0.016 0.000 1.107 172 I CA 1.357 62.647 61.300 -0.017 0.000 1.373 172 I CB -0.244 37.748 38.000 -0.014 0.000 1.055 172 I HN 0.078 nan 8.210 nan 0.000 0.418 173 K N 1.081 121.492 120.400 0.019 0.000 1.973 173 K HA -0.100 4.220 4.320 -0.000 0.000 0.212 173 K C 1.944 178.578 176.600 0.057 0.000 1.047 173 K CA 1.496 57.807 56.287 0.040 0.000 0.937 173 K CB -0.620 31.898 32.500 0.030 0.000 0.721 173 K HN 0.148 nan 8.250 nan 0.000 0.440 174 L N 0.028 121.277 121.223 0.044 0.000 1.990 174 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 174 L C 2.501 179.426 176.870 0.091 0.000 1.072 174 L CA 1.497 56.375 54.840 0.063 0.000 0.755 174 L CB -0.561 41.520 42.059 0.037 0.000 0.889 174 L HN 0.264 nan 8.230 nan 0.000 0.432 175 M N 0.298 119.928 119.600 0.049 0.000 2.143 175 M HA -0.242 4.238 4.480 -0.000 0.000 0.258 175 M C 1.941 178.306 176.300 0.109 0.000 1.071 175 M CA 1.816 57.148 55.300 0.053 0.000 1.088 175 M CB -0.644 31.937 32.600 -0.031 0.000 1.360 175 M HN 0.204 nan 8.290 nan 0.000 0.404 176 N N -0.375 118.391 118.700 0.110 0.000 2.270 176 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 176 N C 1.656 177.262 175.510 0.161 0.000 1.016 176 N CA 1.068 54.219 53.050 0.170 0.000 0.870 176 N CB -0.294 38.324 38.487 0.219 0.000 0.979 176 N HN 0.299 nan 8.380 nan 0.000 0.431 177 K N 0.956 121.442 120.400 0.144 0.000 2.148 177 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 177 K C 1.768 178.430 176.600 0.104 0.000 1.050 177 K CA 0.615 56.978 56.287 0.127 0.000 0.942 177 K CB -0.534 32.036 32.500 0.116 0.000 0.724 177 K HN 0.062 nan 8.250 nan 0.000 0.446 178 F N 0.811 120.777 119.950 0.026 0.000 2.060 178 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 178 F C 1.928 177.758 175.800 0.050 0.000 1.120 178 F CA 1.973 59.993 58.000 0.035 0.000 1.205 178 F CB -0.815 38.177 39.000 -0.013 0.000 0.986 178 F HN 0.003 nan 8.300 nan 0.000 0.470 179 S N 0.587 116.128 115.700 -0.265 0.000 2.407 179 S HA -0.291 4.179 4.470 -0.000 0.000 0.235 179 S C 1.941 176.310 174.600 -0.385 0.000 1.036 179 S CA 1.387 59.335 58.200 -0.420 0.000 1.013 179 S CB -0.567 62.131 63.200 -0.838 0.000 0.820 179 S HN 0.519 nan 8.310 nan 0.000 0.476 180 Q N 1.152 120.798 119.800 -0.256 0.000 1.941 180 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 180 Q C 2.221 178.217 176.000 -0.007 0.000 0.982 180 Q CA 1.433 57.250 55.803 0.023 0.000 0.839 180 Q CB -0.519 28.315 28.738 0.161 0.000 0.904 180 Q HN 0.528 nan 8.270 nan 0.000 0.427 181 I N 0.371 120.911 120.570 -0.051 0.000 2.145 181 I HA -0.315 3.855 4.170 -0.000 0.000 0.244 181 I C 2.365 178.408 176.117 -0.124 0.000 1.075 181 I CA 1.352 62.613 61.300 -0.065 0.000 1.332 181 I CB -0.476 37.499 38.000 -0.041 0.000 1.033 181 I HN 0.157 nan 8.210 nan 0.000 0.410 182 F N 1.512 121.217 119.950 -0.408 0.000 2.046 182 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 182 F C 2.347 177.993 175.800 -0.257 0.000 1.123 182 F CA 1.837 59.607 58.000 -0.383 0.000 1.199 182 F CB -0.399 38.285 39.000 -0.526 0.000 0.972 182 F HN -0.124 nan 8.300 nan 0.000 0.474 183 L N -0.018 121.178 121.223 -0.046 0.000 2.042 183 L HA -0.291 4.048 4.340 -0.000 0.000 0.210 183 L C 2.178 178.998 176.870 -0.082 0.000 1.076 183 L CA 1.855 56.635 54.840 -0.100 0.000 0.749 183 L CB -1.072 41.042 42.059 0.093 0.000 0.893 183 L HN 0.256 nan 8.230 nan 0.000 0.432 184 N N 0.719 119.398 118.700 -0.035 0.000 2.443 184 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 184 N C 1.604 177.057 175.510 -0.095 0.000 1.037 184 N CA 1.315 54.352 53.050 -0.022 0.000 0.896 184 N CB -0.089 38.401 38.487 0.005 0.000 0.959 184 N HN 0.261 nan 8.380 nan 0.000 0.442 185 G N -0.757 107.921 108.800 -0.203 0.000 2.777 185 G HA2 0.058 4.018 3.960 -0.000 0.000 0.211 185 G HA3 0.058 4.018 3.960 -0.000 0.000 0.211 185 G C 1.391 176.109 174.900 -0.303 0.000 1.149 185 G CA -0.072 44.876 45.100 -0.254 0.000 0.785 185 G HN 0.293 nan 8.290 nan 0.000 0.536 186 L N 0.822 121.846 121.223 -0.331 0.000 2.095 186 L HA 0.137 4.477 4.340 -0.000 0.000 0.204 186 L C 1.732 178.516 176.870 -0.143 0.000 1.080 186 L CA 0.872 55.518 54.840 -0.323 0.000 0.759 186 L CB -0.219 41.583 42.059 -0.428 0.000 0.914 186 L HN 0.344 nan 8.230 nan 0.000 0.439 187 S N 0.000 115.670 115.700 -0.049 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.209 58.200 0.015 0.000 1.107 187 S CB 0.000 63.266 63.200 0.110 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517