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 3dde_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIIDLTKLEQ KVATXWDSIL TNSPFIHEVL DGKATKALYA IYXTETYHYT DATA SEQUENCE KHNAKNQALV GIXGKDLPGK YLSFCFHHAH EEAGHELXAL SDIASIGFDR DATA SEQUENCE EDVLSSKPLP ATETLIAYLY WISATGNPVQ RLGYSYWAEN VYGYIDPVLK DATA SEQUENCE AIQSTLDLTP QSXKFFIAHS KIDAKHAEEV NEXLHEVCKT QEDVDSVVAV DATA SEQUENCE XENSLVLTAR ILDDVWKEYQ LFQSGASDRY A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.056 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.294 63.200 0.157 0.000 0.593 3 I N 3.777 124.370 120.570 0.039 0.000 3.030 3 I HA 0.374 4.543 4.170 -0.000 0.000 0.270 3 I C 0.665 176.785 176.117 0.005 0.000 1.211 3 I CA 0.333 61.640 61.300 0.012 0.000 1.479 3 I CB 0.026 38.020 38.000 -0.010 0.000 1.105 3 I HN 0.671 nan 8.210 nan 0.000 0.447 4 I N 1.128 121.703 120.570 0.008 0.000 2.428 4 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 4 I C -0.566 175.551 176.117 0.000 0.000 1.019 4 I CA -0.225 61.045 61.300 -0.049 0.000 1.351 4 I CB 0.834 38.737 38.000 -0.162 0.000 1.412 4 I HN -0.018 nan 8.210 nan 0.000 0.513 5 D N 7.079 127.465 120.400 -0.023 0.000 2.454 5 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 5 D C 0.693 176.978 176.300 -0.025 0.000 1.081 5 D CA -0.279 53.728 54.000 0.011 0.000 0.864 5 D CB 0.860 41.666 40.800 0.009 0.000 1.040 5 D HN 0.512 nan 8.370 nan 0.000 0.517 6 L N 2.417 123.640 121.223 -0.001 0.000 2.376 6 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 6 L C 2.314 179.219 176.870 0.060 0.000 1.133 6 L CA 1.228 56.051 54.840 -0.029 0.000 0.816 6 L CB -0.554 41.531 42.059 0.043 0.000 0.933 6 L HN 0.507 nan 8.230 nan 0.000 0.449 7 T N -3.024 111.576 114.554 0.077 0.000 2.867 7 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 7 T C 2.215 176.960 174.700 0.075 0.000 1.057 7 T CA 1.418 63.575 62.100 0.095 0.000 1.136 7 T CB -0.263 68.652 68.868 0.079 0.000 0.874 7 T HN 0.335 nan 8.240 nan 0.000 0.466 8 K N 1.026 121.447 120.400 0.034 0.000 2.057 8 K HA 0.212 4.532 4.320 -0.000 0.000 0.206 8 K C 2.283 178.890 176.600 0.010 0.000 1.050 8 K CA 1.411 57.708 56.287 0.017 0.000 0.935 8 K CB -1.296 31.201 32.500 -0.006 0.000 0.715 8 K HN 0.340 nan 8.250 nan 0.000 0.439 9 L N 1.239 122.437 121.223 -0.043 0.000 2.017 9 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 9 L C 2.680 179.630 176.870 0.134 0.000 1.073 9 L CA 2.238 57.026 54.840 -0.085 0.000 0.745 9 L CB -0.624 41.144 42.059 -0.485 0.000 0.894 9 L HN 0.660 nan 8.230 nan 0.000 0.432 10 E N -0.669 119.680 120.200 0.249 0.000 2.118 10 E HA -0.325 4.024 4.350 -0.000 0.000 0.195 10 E C 2.199 178.954 176.600 0.259 0.000 0.992 10 E CA 1.776 58.401 56.400 0.376 0.000 0.804 10 E CB 0.129 30.032 29.700 0.340 0.000 0.741 10 E HN 0.606 nan 8.360 nan 0.000 0.458 11 Q N 1.165 121.063 119.800 0.164 0.000 2.079 11 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 11 Q C 1.902 177.955 176.000 0.089 0.000 0.974 11 Q CA 1.848 57.723 55.803 0.120 0.000 0.840 11 Q CB -0.567 28.219 28.738 0.080 0.000 0.898 11 Q HN 0.302 nan 8.270 nan 0.000 0.430 12 K N -0.179 120.262 120.400 0.067 0.000 2.026 12 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 12 K C 2.216 178.813 176.600 -0.004 0.000 1.048 12 K CA 1.298 57.598 56.287 0.021 0.000 0.929 12 K CB -0.290 32.214 32.500 0.006 0.000 0.713 12 K HN 0.312 nan 8.250 nan 0.000 0.439 13 V N 1.600 121.549 119.914 0.058 0.000 2.343 13 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 13 V C 2.400 178.441 176.094 -0.090 0.000 1.051 13 V CA 2.077 64.368 62.300 -0.015 0.000 1.036 13 V CB -0.754 31.188 31.823 0.198 0.000 0.654 13 V HN 0.369 nan 8.190 nan 0.000 0.451 14 A N -0.833 122.021 122.820 0.056 0.000 1.933 14 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 14 A C 1.702 179.330 177.584 0.073 0.000 1.175 14 A CA 1.855 53.966 52.037 0.124 0.000 0.628 14 A CB -0.704 18.459 19.000 0.270 0.000 0.814 14 A HN 0.522 nan 8.150 nan 0.000 0.444 18 D N 0.619 121.123 120.400 0.173 0.000 2.133 18 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 18 D C 2.013 178.358 176.300 0.075 0.000 0.997 18 D CA 2.406 56.478 54.000 0.119 0.000 0.840 18 D CB -0.241 40.610 40.800 0.084 0.000 0.947 18 D HN 0.001 nan 8.370 nan 0.000 0.452 19 S N -1.105 114.610 115.700 0.024 0.000 2.355 19 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 19 S C 2.228 176.834 174.600 0.010 0.000 1.031 19 S CA 0.982 59.182 58.200 -0.001 0.000 0.993 19 S CB -0.456 62.713 63.200 -0.051 0.000 0.859 19 S HN 0.374 nan 8.310 nan 0.000 0.453 20 I N 1.349 121.915 120.570 -0.005 0.000 2.208 20 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 20 I C 2.126 178.302 176.117 0.099 0.000 1.097 20 I CA 1.254 62.564 61.300 0.016 0.000 1.363 20 I CB -0.345 37.643 38.000 -0.020 0.000 1.051 20 I HN 0.337 nan 8.210 nan 0.000 0.413 21 L N -0.376 120.945 121.223 0.163 0.000 2.156 21 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 21 L C 2.414 179.397 176.870 0.187 0.000 1.095 21 L CA 1.128 56.066 54.840 0.163 0.000 0.770 21 L CB -0.801 41.352 42.059 0.157 0.000 0.914 21 L HN 0.197 nan 8.230 nan 0.000 0.439 22 T N -0.755 113.891 114.554 0.154 0.000 2.985 22 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 22 T C 1.490 176.367 174.700 0.295 0.000 1.076 22 T CA 0.858 63.057 62.100 0.166 0.000 1.135 22 T CB -0.043 68.866 68.868 0.067 0.000 0.890 22 T HN 0.271 nan 8.240 nan 0.000 0.480 23 N N 0.604 119.404 118.700 0.167 0.000 2.294 23 N HA 0.127 4.867 4.740 -0.000 0.000 0.186 23 N C 0.476 175.913 175.510 -0.122 0.000 1.107 23 N CA 0.076 53.170 53.050 0.073 0.000 0.884 23 N CB 0.348 38.849 38.487 0.022 0.000 1.030 23 N HN 0.166 nan 8.380 nan 0.000 0.482 24 S N 2.323 117.898 115.700 -0.207 0.000 2.455 24 S HA 0.200 4.670 4.470 -0.000 0.000 0.278 24 S C -1.588 172.530 174.600 -0.803 0.000 1.216 24 S CA -1.337 56.664 58.200 -0.330 0.000 1.055 24 S CB 1.120 64.249 63.200 -0.118 0.000 0.939 24 S HN -0.038 nan 8.310 nan 0.000 0.494 25 P HA -0.048 nan 4.420 nan 0.000 0.218 25 P C 1.125 177.776 177.300 -1.081 0.000 1.149 25 P CA 0.594 63.110 63.100 -0.973 0.000 0.817 25 P CB -0.007 31.085 31.700 -1.014 0.000 0.785 26 F N 0.739 120.125 119.950 -0.939 0.000 2.069 26 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 26 F C 1.920 177.496 175.800 -0.373 0.000 1.113 26 F CA 1.585 59.254 58.000 -0.552 0.000 1.214 26 F CB -0.739 38.154 39.000 -0.178 0.000 0.978 26 F HN -0.259 nan 8.300 nan 0.000 0.474 27 I N 0.480 120.863 120.570 -0.311 0.000 2.226 27 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 27 I C 2.432 178.437 176.117 -0.187 0.000 1.100 27 I CA 1.760 62.910 61.300 -0.250 0.000 1.374 27 I CB -1.846 36.132 38.000 -0.036 0.000 1.057 27 I HN 0.362 nan 8.210 nan 0.000 0.413 28 H N -0.080 118.835 119.070 -0.259 0.000 2.357 28 H HA -0.176 4.380 4.556 -0.000 0.000 0.301 28 H C 2.180 177.370 175.328 -0.230 0.000 1.082 28 H CA 1.068 56.989 56.048 -0.212 0.000 1.342 28 H CB 0.106 29.760 29.762 -0.180 0.000 1.389 28 H HN 0.246 nan 8.280 nan 0.000 0.511 29 E N 1.237 121.302 120.200 -0.225 0.000 2.058 29 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 29 E C 2.219 178.714 176.600 -0.174 0.000 0.997 29 E CA 1.351 57.645 56.400 -0.177 0.000 0.801 29 E CB -0.204 29.358 29.700 -0.229 0.000 0.746 29 E HN 0.210 nan 8.360 nan 0.000 0.450 30 V N 0.630 120.355 119.914 -0.315 0.000 2.270 30 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 30 V C 2.479 178.465 176.094 -0.180 0.000 1.043 30 V CA 1.837 63.960 62.300 -0.294 0.000 1.014 30 V CB -0.566 30.994 31.823 -0.438 0.000 0.645 30 V HN 0.321 nan 8.190 nan 0.000 0.447 31 L N -0.384 120.747 121.223 -0.153 0.000 2.131 31 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 31 L C 1.666 178.490 176.870 -0.076 0.000 1.092 31 L CA 1.594 56.371 54.840 -0.104 0.000 0.759 31 L CB -0.321 41.689 42.059 -0.081 0.000 0.903 31 L HN 0.502 nan 8.230 nan 0.000 0.435 32 D N -1.630 118.733 120.400 -0.062 0.000 3.604 32 D HA 0.272 4.912 4.640 -0.000 0.000 0.181 32 D C 1.351 177.640 176.300 -0.017 0.000 1.161 32 D CA 0.393 54.371 54.000 -0.037 0.000 1.302 32 D CB -0.354 40.429 40.800 -0.028 0.000 1.058 32 D HN -0.044 nan 8.370 nan 0.000 0.348 33 G N -0.379 108.427 108.800 0.010 0.000 3.725 33 G HA2 0.111 4.071 3.960 -0.000 0.000 0.331 33 G HA3 0.111 4.071 3.960 -0.000 0.000 0.331 33 G C 0.062 174.982 174.900 0.032 0.000 0.871 33 G CA 2.662 47.787 45.100 0.042 0.000 0.725 33 G HN 1.025 nan 8.290 nan 0.000 1.346 34 K N -2.013 118.417 120.400 0.051 0.000 2.600 34 K HA 0.819 5.139 4.320 -0.000 0.000 0.262 34 K C -0.292 176.336 176.600 0.046 0.000 0.935 34 K CA 0.591 56.897 56.287 0.032 0.000 0.866 34 K CB 0.489 33.017 32.500 0.045 0.000 1.354 34 K HN 2.150 nan 8.250 nan 0.000 0.419 35 A N 1.450 124.259 122.820 -0.018 0.000 2.386 35 A HA 0.778 5.098 4.320 -0.000 0.000 0.248 35 A C 0.771 178.380 177.584 0.042 0.000 1.082 35 A CA 0.650 52.665 52.037 -0.036 0.000 0.789 35 A CB -0.098 18.836 19.000 -0.109 0.000 1.025 35 A HN 1.966 nan 8.150 nan 0.000 0.490 36 T N -1.347 113.255 114.554 0.080 0.000 2.907 36 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 36 T C 0.922 175.741 174.700 0.198 0.000 1.066 36 T CA -0.406 61.792 62.100 0.164 0.000 1.012 36 T CB 1.466 70.503 68.868 0.280 0.000 1.184 36 T HN 0.356 nan 8.240 nan 0.000 0.522 37 K N 0.274 120.831 120.400 0.261 0.000 2.063 37 K HA 0.033 4.353 4.320 -0.000 0.000 0.208 37 K C 2.742 179.591 176.600 0.416 0.000 1.048 37 K CA 1.509 58.024 56.287 0.379 0.000 0.928 37 K CB -1.418 31.314 32.500 0.386 0.000 0.713 37 K HN 0.774 nan 8.250 nan 0.000 0.442 38 A N 0.880 123.883 122.820 0.306 0.000 1.883 38 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 38 A C 2.221 179.776 177.584 -0.048 0.000 1.186 38 A CA 1.846 53.885 52.037 0.005 0.000 0.624 38 A CB -0.619 18.411 19.000 0.049 0.000 0.822 38 A HN 0.322 nan 8.150 nan 0.000 0.444 39 L N -1.767 119.438 121.223 -0.029 0.000 2.017 39 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 39 L C 2.310 179.281 176.870 0.168 0.000 1.073 39 L CA 2.336 57.053 54.840 -0.205 0.000 0.745 39 L CB -0.945 40.828 42.059 -0.477 0.000 0.894 39 L HN 0.524 nan 8.230 nan 0.000 0.432 40 Y N 0.094 120.458 120.300 0.106 0.000 2.200 40 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 40 Y C 2.347 178.375 175.900 0.214 0.000 1.137 40 Y CA 1.447 59.678 58.100 0.220 0.000 1.163 40 Y CB -0.683 37.891 38.460 0.189 0.000 0.988 40 Y HN 0.251 nan 8.280 nan 0.000 0.518 41 A N 0.274 123.151 122.820 0.094 0.000 1.873 41 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 41 A C 2.341 179.838 177.584 -0.145 0.000 1.186 41 A CA 1.823 53.807 52.037 -0.088 0.000 0.616 41 A CB -1.111 17.773 19.000 -0.194 0.000 0.823 41 A HN 0.518 nan 8.150 nan 0.000 0.442 42 I N -1.763 118.732 120.570 -0.124 0.000 2.163 42 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 42 I C 1.772 177.870 176.117 -0.032 0.000 1.085 42 I CA 0.987 62.228 61.300 -0.098 0.000 1.347 42 I CB -0.464 37.496 38.000 -0.067 0.000 1.044 42 I HN 0.526 nan 8.210 nan 0.000 0.408 46 E N 1.799 121.900 120.200 -0.166 0.000 2.107 46 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 46 E C 2.088 178.625 176.600 -0.106 0.000 0.982 46 E CA 1.323 57.724 56.400 0.001 0.000 0.809 46 E CB -0.513 29.210 29.700 0.037 0.000 0.756 46 E HN 0.469 nan 8.360 nan 0.000 0.459 47 T N 1.060 115.357 114.554 -0.429 0.000 2.746 47 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 47 T C 1.718 175.966 174.700 -0.753 0.000 1.039 47 T CA 1.409 63.068 62.100 -0.735 0.000 1.142 47 T CB -0.484 67.818 68.868 -0.944 0.000 0.866 47 T HN 0.271 nan 8.240 nan 0.000 0.444 48 Y N 1.833 121.754 120.300 -0.632 0.000 2.128 48 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 48 Y C 2.542 178.245 175.900 -0.328 0.000 1.154 48 Y CA 1.634 59.436 58.100 -0.497 0.000 1.149 48 Y CB -0.545 37.616 38.460 -0.498 0.000 0.976 48 Y HN 0.321 nan 8.280 nan 0.000 0.505 49 H N -0.770 118.158 119.070 -0.237 0.000 2.319 49 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 49 H C 2.128 177.438 175.328 -0.030 0.000 1.092 49 H CA 2.137 58.093 56.048 -0.154 0.000 1.302 49 H CB -1.131 28.676 29.762 0.075 0.000 1.373 49 H HN 0.703 nan 8.280 nan 0.000 0.497 50 Y N -0.020 120.357 120.300 0.127 0.000 2.365 50 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 50 Y C 2.357 178.342 175.900 0.141 0.000 1.119 50 Y CA 0.974 59.181 58.100 0.178 0.000 1.203 50 Y CB -0.747 37.811 38.460 0.164 0.000 1.026 50 Y HN -0.145 nan 8.280 nan 0.000 0.549 51 T N 1.174 115.505 114.554 -0.370 0.000 2.788 51 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 51 T C 1.716 176.362 174.700 -0.090 0.000 1.044 51 T CA 1.794 63.804 62.100 -0.150 0.000 1.139 51 T CB -0.265 68.506 68.868 -0.162 0.000 0.867 51 T HN 0.413 nan 8.240 nan 0.000 0.454 52 K N 0.200 120.432 120.400 -0.281 0.000 2.218 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 52 K C 1.736 178.158 176.600 -0.296 0.000 1.046 52 K CA 1.373 57.431 56.287 -0.383 0.000 0.933 52 K CB -0.050 32.062 32.500 -0.647 0.000 0.728 52 K HN 0.493 nan 8.250 nan 0.000 0.454 53 H N -0.832 118.256 119.070 0.030 0.000 2.575 53 H HA 0.110 4.666 4.556 -0.000 0.000 0.267 53 H C 1.333 176.651 175.328 -0.017 0.000 0.966 53 H CA 0.105 56.197 56.048 0.073 0.000 1.165 53 H CB 0.418 30.282 29.762 0.172 0.000 1.433 53 H HN 0.251 nan 8.280 nan 0.000 0.544 54 N N 1.463 120.239 118.700 0.127 0.000 2.120 54 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 54 N C 2.089 177.628 175.510 0.049 0.000 1.024 54 N CA 1.217 54.334 53.050 0.111 0.000 0.852 54 N CB -0.153 38.436 38.487 0.170 0.000 1.003 54 N HN 0.302 nan 8.380 nan 0.000 0.424 55 A N 1.547 124.390 122.820 0.039 0.000 1.902 55 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 55 A C 2.166 179.777 177.584 0.046 0.000 1.181 55 A CA 1.443 53.497 52.037 0.028 0.000 0.623 55 A CB -0.335 18.677 19.000 0.020 0.000 0.818 55 A HN 0.283 nan 8.150 nan 0.000 0.443 56 K N 0.076 120.512 120.400 0.061 0.000 2.001 56 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 56 K C 1.790 178.410 176.600 0.034 0.000 1.048 56 K CA 1.656 58.007 56.287 0.107 0.000 0.932 56 K CB -0.354 32.289 32.500 0.238 0.000 0.715 56 K HN 0.735 nan 8.250 nan 0.000 0.437 57 N N 0.825 119.414 118.700 -0.185 0.000 2.309 57 N HA -0.206 4.534 4.740 -0.000 0.000 0.182 57 N C 1.780 177.239 175.510 -0.086 0.000 1.018 57 N CA 1.044 53.920 53.050 -0.291 0.000 0.876 57 N CB -0.221 37.834 38.487 -0.720 0.000 0.972 57 N HN 0.076 nan 8.380 nan 0.000 0.434 58 Q N 0.701 120.486 119.800 -0.026 0.000 2.046 58 Q HA 0.139 4.479 4.340 -0.000 0.000 0.200 58 Q C 2.014 178.019 176.000 0.009 0.000 0.975 58 Q CA 1.922 57.730 55.803 0.007 0.000 0.836 58 Q CB -0.745 28.004 28.738 0.018 0.000 0.896 58 Q HN 0.460 nan 8.270 nan 0.000 0.428 59 A N 0.218 123.083 122.820 0.075 0.000 1.933 59 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 59 A C 2.002 179.681 177.584 0.159 0.000 1.175 59 A CA 1.448 53.600 52.037 0.193 0.000 0.628 59 A CB -0.842 18.302 19.000 0.241 0.000 0.814 59 A HN 0.473 nan 8.150 nan 0.000 0.444 60 L N 0.026 121.307 121.223 0.096 0.000 2.127 60 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 60 L C 2.376 179.253 176.870 0.012 0.000 1.089 60 L CA 1.708 56.597 54.840 0.083 0.000 0.757 60 L CB -0.494 41.626 42.059 0.103 0.000 0.899 60 L HN 0.180 nan 8.230 nan 0.000 0.434 61 V N -0.241 119.643 119.914 -0.050 0.000 2.332 61 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 61 V C 2.564 178.545 176.094 -0.188 0.000 1.055 61 V CA 1.811 64.043 62.300 -0.113 0.000 1.038 61 V CB -1.619 30.120 31.823 -0.141 0.000 0.651 61 V HN 0.621 nan 8.190 nan 0.000 0.450 62 G N -0.676 107.960 108.800 -0.275 0.000 2.443 62 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 62 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 62 G C 0.814 175.661 174.900 -0.088 0.000 1.131 62 G CA 0.207 45.045 45.100 -0.436 0.000 0.775 62 G HN 0.441 nan 8.290 nan 0.000 0.547 66 K N 1.207 121.601 120.400 -0.011 0.000 2.185 66 K HA 0.702 5.022 4.320 -0.000 0.000 0.269 66 K C 0.466 177.069 176.600 0.005 0.000 0.987 66 K CA -0.073 56.212 56.287 -0.004 0.000 0.865 66 K CB 0.473 32.969 32.500 -0.007 0.000 1.090 66 K HN 0.980 nan 8.250 nan 0.000 0.450 67 D N 1.187 121.592 120.400 0.008 0.000 2.735 67 D HA -0.152 4.488 4.640 -0.000 0.000 0.235 67 D C -0.248 176.067 176.300 0.024 0.000 1.175 67 D CA 0.822 54.830 54.000 0.013 0.000 0.683 67 D CB -1.278 39.528 40.800 0.009 0.000 1.008 67 D HN 0.590 nan 8.370 nan 0.000 0.416 68 L N 0.095 121.337 121.223 0.030 0.000 2.395 68 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 68 L C -1.363 175.548 176.870 0.068 0.000 1.133 68 L CA -1.740 53.143 54.840 0.072 0.000 0.812 68 L CB 0.052 42.144 42.059 0.054 0.000 1.125 68 L HN -0.190 nan 8.230 nan 0.000 0.452 69 P HA -0.024 nan 4.420 nan 0.000 0.266 69 P C 0.839 178.184 177.300 0.075 0.000 1.193 69 P CA 0.097 63.235 63.100 0.064 0.000 0.770 69 P CB 0.680 32.408 31.700 0.047 0.000 0.836 70 G N 2.023 110.854 108.800 0.052 0.000 2.469 70 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 70 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 70 G C 1.674 176.616 174.900 0.070 0.000 1.150 70 G CA 1.363 46.494 45.100 0.051 0.000 0.763 70 G HN 0.635 nan 8.290 nan 0.000 0.561 71 K N -0.275 120.174 120.400 0.083 0.000 2.148 71 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 71 K C 2.241 178.954 176.600 0.189 0.000 1.050 71 K CA 1.485 57.839 56.287 0.112 0.000 0.942 71 K CB -0.841 31.709 32.500 0.084 0.000 0.724 71 K HN 0.462 nan 8.250 nan 0.000 0.446 72 Y N 0.325 120.621 120.300 -0.006 0.000 2.286 72 Y HA 0.074 4.623 4.550 -0.000 0.000 0.293 72 Y C 2.033 177.935 175.900 0.003 0.000 1.124 72 Y CA 0.889 58.973 58.100 -0.027 0.000 1.178 72 Y CB -0.296 38.100 38.460 -0.107 0.000 1.010 72 Y HN 0.144 nan 8.280 nan 0.000 0.536 73 L N -0.455 120.706 121.223 -0.103 0.000 2.017 73 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 73 L C 2.340 179.054 176.870 -0.261 0.000 1.073 73 L CA 2.228 56.883 54.840 -0.307 0.000 0.745 73 L CB -1.087 40.876 42.059 -0.159 0.000 0.894 73 L HN 0.105 nan 8.230 nan 0.000 0.432 74 S N -0.529 115.167 115.700 -0.006 0.000 2.359 74 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 74 S C 1.820 176.509 174.600 0.148 0.000 1.035 74 S CA 1.646 59.903 58.200 0.096 0.000 1.018 74 S CB -0.812 62.453 63.200 0.109 0.000 0.876 74 S HN 0.562 nan 8.310 nan 0.000 0.448 75 F N 2.075 122.049 119.950 0.039 0.000 2.091 75 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 75 F C 2.435 178.283 175.800 0.080 0.000 1.103 75 F CA 1.224 59.312 58.000 0.146 0.000 1.228 75 F CB -0.777 38.308 39.000 0.142 0.000 0.984 75 F HN 0.206 nan 8.300 nan 0.000 0.477 76 C N 0.271 119.570 119.300 -0.001 0.000 2.413 76 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 76 C C 2.636 177.549 174.990 -0.129 0.000 1.248 76 C CA 1.011 59.906 59.018 -0.205 0.000 1.742 76 C CB -1.746 25.676 27.740 -0.529 0.000 2.017 76 C HN 0.501 nan 8.230 nan 0.000 0.481 77 F N 0.024 119.972 119.950 -0.004 0.000 2.293 77 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 77 F C 2.321 178.129 175.800 0.013 0.000 1.089 77 F CA 1.525 59.525 58.000 -0.001 0.000 1.377 77 F CB -1.464 37.536 39.000 0.001 0.000 1.051 77 F HN 0.332 nan 8.300 nan 0.000 0.511 78 H N -0.583 118.531 119.070 0.073 0.000 2.293 78 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 78 H C 2.313 177.527 175.328 -0.190 0.000 1.082 78 H CA 2.326 58.349 56.048 -0.041 0.000 1.308 78 H CB -0.527 29.179 29.762 -0.093 0.000 1.375 78 H HN 0.197 nan 8.280 nan 0.000 0.495 79 H N -0.603 118.191 119.070 -0.459 0.000 2.421 79 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 79 H C 2.202 177.344 175.328 -0.309 0.000 1.087 79 H CA 0.968 56.674 56.048 -0.569 0.000 1.330 79 H CB -0.156 29.138 29.762 -0.780 0.000 1.388 79 H HN 0.567 nan 8.280 nan 0.000 0.526 80 A N 0.662 123.443 122.820 -0.066 0.000 1.898 80 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 80 A C 2.228 179.810 177.584 -0.004 0.000 1.181 80 A CA 1.436 53.476 52.037 0.004 0.000 0.620 80 A CB -0.831 18.231 19.000 0.103 0.000 0.819 80 A HN 0.539 nan 8.150 nan 0.000 0.442 81 H N -0.414 118.591 119.070 -0.109 0.000 2.353 81 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 81 H C 1.711 176.936 175.328 -0.172 0.000 1.090 81 H CA 1.601 57.579 56.048 -0.116 0.000 1.327 81 H CB 0.080 29.786 29.762 -0.093 0.000 1.383 81 H HN 0.442 nan 8.280 nan 0.000 0.508 82 E N 0.499 120.447 120.200 -0.421 0.000 2.110 82 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 82 E C 2.072 178.512 176.600 -0.266 0.000 0.988 82 E CA 0.615 56.753 56.400 -0.436 0.000 0.804 82 E CB 0.024 29.402 29.700 -0.537 0.000 0.745 82 E HN 0.594 nan 8.360 nan 0.000 0.458 83 E N 0.433 120.513 120.200 -0.200 0.000 2.299 83 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 83 E C 0.518 177.087 176.600 -0.052 0.000 0.998 83 E CA 0.045 56.375 56.400 -0.116 0.000 0.851 83 E CB 0.019 29.674 29.700 -0.075 0.000 0.795 83 E HN 0.059 nan 8.360 nan 0.000 0.492 84 A N 0.438 123.213 122.820 -0.075 0.000 2.566 84 A HA 0.295 4.615 4.320 -0.000 0.000 0.245 84 A C 1.350 178.919 177.584 -0.025 0.000 1.056 84 A CA 1.035 53.050 52.037 -0.037 0.000 0.757 84 A CB -0.371 18.610 19.000 -0.032 0.000 0.979 84 A HN 0.309 nan 8.150 nan 0.000 0.508 85 G N 1.476 110.278 108.800 0.002 0.000 2.176 85 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.253 85 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.253 85 G C 0.814 175.736 174.900 0.038 0.000 0.979 85 G CA 1.237 46.343 45.100 0.010 0.000 0.641 85 G HN 1.374 nan 8.290 nan 0.000 0.530 86 H N 1.702 120.747 119.070 -0.042 0.000 2.456 86 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 86 H C 2.553 177.914 175.328 0.054 0.000 1.079 86 H CA 2.210 58.242 56.048 -0.027 0.000 1.322 86 H CB 0.185 29.909 29.762 -0.062 0.000 1.388 86 H HN 0.609 nan 8.280 nan 0.000 0.538 87 E N 1.051 121.238 120.200 -0.021 0.000 2.204 87 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 87 E C 0.855 177.489 176.600 0.057 0.000 0.990 87 E CA 0.380 56.754 56.400 -0.042 0.000 0.821 87 E CB -0.558 29.020 29.700 -0.202 0.000 0.750 87 E HN 0.500 nan 8.360 nan 0.000 0.477 91 L N 1.172 122.304 121.223 -0.151 0.000 2.046 91 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 91 L C 2.439 179.234 176.870 -0.125 0.000 1.077 91 L CA 2.931 57.639 54.840 -0.220 0.000 0.747 91 L CB -0.531 41.385 42.059 -0.238 0.000 0.896 91 L HN 0.507 nan 8.230 nan 0.000 0.432 92 S N -1.054 114.603 115.700 -0.072 0.000 2.368 92 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 92 S C 1.702 176.300 174.600 -0.003 0.000 1.030 92 S CA 1.464 59.645 58.200 -0.031 0.000 0.999 92 S CB -0.367 62.825 63.200 -0.014 0.000 0.844 92 S HN 0.553 nan 8.310 nan 0.000 0.459 93 D N 1.124 121.527 120.400 0.004 0.000 2.144 93 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 93 D C 1.878 178.211 176.300 0.056 0.000 0.978 93 D CA 1.023 55.062 54.000 0.065 0.000 0.833 93 D CB -0.333 40.519 40.800 0.087 0.000 0.961 93 D HN 0.473 nan 8.370 nan 0.000 0.470 94 I N 1.251 121.811 120.570 -0.017 0.000 2.252 94 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 94 I C 2.500 178.675 176.117 0.097 0.000 1.102 94 I CA 0.916 62.243 61.300 0.044 0.000 1.385 94 I CB -0.182 37.794 38.000 -0.039 0.000 1.064 94 I HN -0.088 nan 8.210 nan 0.000 0.414 95 A N -0.079 122.757 122.820 0.027 0.000 1.972 95 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 95 A C 2.431 180.016 177.584 0.001 0.000 1.169 95 A CA 1.917 53.961 52.037 0.012 0.000 0.635 95 A CB -0.622 18.369 19.000 -0.014 0.000 0.810 95 A HN 0.369 nan 8.150 nan 0.000 0.446 96 S N -0.320 115.394 115.700 0.023 0.000 2.447 96 S HA -0.062 4.407 4.470 -0.000 0.000 0.233 96 S C 1.418 176.026 174.600 0.014 0.000 1.006 96 S CA 1.247 59.464 58.200 0.028 0.000 0.957 96 S CB -0.455 62.785 63.200 0.067 0.000 0.773 96 S HN 0.791 nan 8.310 nan 0.000 0.507 97 I N -2.597 117.977 120.570 0.006 0.000 3.914 97 I HA 0.520 4.689 4.170 -0.000 0.000 0.333 97 I C 0.942 176.832 176.117 -0.379 0.000 1.449 97 I CA 0.061 61.319 61.300 -0.069 0.000 1.135 97 I CB -0.237 37.829 38.000 0.110 0.000 1.073 97 I HN 0.209 nan 8.210 nan 0.000 0.401 98 G N 1.169 109.782 108.800 -0.311 0.000 2.132 98 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 98 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 98 G C -0.298 174.327 174.900 -0.458 0.000 0.989 98 G CA -0.183 44.685 45.100 -0.387 0.000 0.676 98 G HN 0.363 nan 8.290 nan 0.000 0.522 99 F N 0.252 120.222 119.950 0.033 0.000 2.497 99 F HA 0.651 5.177 4.527 -0.000 0.000 0.331 99 F C 0.420 176.206 175.800 -0.022 0.000 1.060 99 F CA -1.859 56.158 58.000 0.028 0.000 0.989 99 F CB 0.950 39.983 39.000 0.054 0.000 1.245 99 F HN -0.065 nan 8.300 nan 0.000 0.486 100 D N 0.704 121.206 120.400 0.170 0.000 2.295 100 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 100 D C 1.048 177.317 176.300 -0.053 0.000 1.154 100 D CA -0.037 53.969 54.000 0.009 0.000 0.857 100 D CB 0.915 41.679 40.800 -0.059 0.000 1.117 100 D HN 0.454 nan 8.370 nan 0.000 0.468 101 R N 2.305 122.764 120.500 -0.068 0.000 2.127 101 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 101 R C 1.522 177.730 176.300 -0.152 0.000 1.134 101 R CA 0.982 57.008 56.100 -0.122 0.000 0.975 101 R CB 0.187 30.423 30.300 -0.106 0.000 0.865 101 R HN 0.500 nan 8.270 nan 0.000 0.447 102 E N 0.753 120.877 120.200 -0.126 0.000 2.106 102 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 102 E C 1.375 177.879 176.600 -0.161 0.000 0.984 102 E CA 1.013 57.338 56.400 -0.124 0.000 0.806 102 E CB -0.151 29.488 29.700 -0.101 0.000 0.750 102 E HN 0.382 nan 8.360 nan 0.000 0.458 103 D N 0.425 120.674 120.400 -0.252 0.000 2.219 103 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 103 D C 2.057 178.270 176.300 -0.146 0.000 0.970 103 D CA 0.508 54.282 54.000 -0.377 0.000 0.851 103 D CB 0.048 40.227 40.800 -1.035 0.000 0.943 103 D HN 0.053 nan 8.370 nan 0.000 0.488 104 V N 1.032 120.855 119.914 -0.152 0.000 2.346 104 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 104 V C 2.626 178.639 176.094 -0.134 0.000 1.037 104 V CA 0.869 63.063 62.300 -0.178 0.000 1.029 104 V CB -0.422 31.164 31.823 -0.395 0.000 0.663 104 V HN 0.154 nan 8.190 nan 0.000 0.454 105 L N 1.109 122.239 121.223 -0.155 0.000 2.191 105 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 105 L C 2.341 179.247 176.870 0.061 0.000 1.103 105 L CA 1.757 56.575 54.840 -0.037 0.000 0.769 105 L CB -0.569 41.458 42.059 -0.053 0.000 0.908 105 L HN 0.549 nan 8.230 nan 0.000 0.438 106 S N -1.714 114.003 115.700 0.028 0.000 2.575 106 S HA 0.059 4.529 4.470 -0.000 0.000 0.215 106 S C 0.859 175.510 174.600 0.085 0.000 0.966 106 S CA -0.257 57.970 58.200 0.046 0.000 0.911 106 S CB -0.242 62.961 63.200 0.004 0.000 0.780 106 S HN 0.363 nan 8.310 nan 0.000 0.514 107 S N 0.963 116.750 115.700 0.145 0.000 2.610 107 S HA 0.556 5.026 4.470 -0.000 0.000 0.273 107 S C -0.387 174.288 174.600 0.125 0.000 1.274 107 S CA -0.690 57.615 58.200 0.177 0.000 1.023 107 S CB 1.107 64.468 63.200 0.269 0.000 0.962 107 S HN 0.181 nan 8.310 nan 0.000 0.523 108 K N 2.268 122.681 120.400 0.020 0.000 2.130 108 K HA 0.566 4.886 4.320 -0.000 0.000 0.268 108 K C -2.763 173.682 176.600 -0.258 0.000 0.983 108 K CA -1.742 54.475 56.287 -0.117 0.000 0.893 108 K CB 0.720 33.190 32.500 -0.049 0.000 1.066 108 K HN 0.680 nan 8.250 nan 0.000 0.450 109 P HA 0.110 nan 4.420 nan 0.000 0.268 109 P C -0.132 177.114 177.300 -0.090 0.000 1.208 109 P CA -0.278 62.591 63.100 -0.385 0.000 0.777 109 P CB 0.345 31.869 31.700 -0.293 0.000 0.875 110 L N 3.756 124.984 121.223 0.008 0.000 2.464 110 L HA 0.101 4.440 4.340 -0.000 0.000 0.264 110 L C -1.068 175.809 176.870 0.011 0.000 1.199 110 L CA -1.455 53.397 54.840 0.020 0.000 0.818 110 L CB 0.076 42.162 42.059 0.045 0.000 1.102 110 L HN 0.340 nan 8.230 nan 0.000 0.473 111 P HA -0.199 nan 4.420 nan 0.000 0.216 111 P C 1.143 178.444 177.300 0.003 0.000 1.153 111 P CA 1.553 64.653 63.100 -0.001 0.000 0.858 111 P CB 0.142 31.840 31.700 -0.003 0.000 0.789 112 A N -1.117 121.709 122.820 0.010 0.000 1.972 112 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 112 A C 2.160 179.754 177.584 0.016 0.000 1.169 112 A CA 2.209 54.249 52.037 0.004 0.000 0.635 112 A CB -1.756 17.248 19.000 0.007 0.000 0.810 112 A HN 0.185 nan 8.150 nan 0.000 0.446 113 T N -0.702 113.881 114.554 0.048 0.000 2.812 113 T HA -0.073 4.276 4.350 -0.000 0.000 0.264 113 T C 1.873 176.622 174.700 0.081 0.000 1.042 113 T CA 1.478 63.635 62.100 0.096 0.000 1.140 113 T CB -0.185 68.783 68.868 0.168 0.000 0.870 113 T HN 0.567 nan 8.240 nan 0.000 0.445 114 E N 1.065 121.290 120.200 0.042 0.000 2.118 114 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 114 E C 2.237 178.848 176.600 0.019 0.000 0.992 114 E CA 1.442 57.853 56.400 0.018 0.000 0.804 114 E CB -0.507 29.186 29.700 -0.011 0.000 0.741 114 E HN 0.384 nan 8.360 nan 0.000 0.458 115 T N 0.643 115.204 114.554 0.011 0.000 2.746 115 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 115 T C 1.682 176.405 174.700 0.037 0.000 1.039 115 T CA 1.179 63.283 62.100 0.008 0.000 1.142 115 T CB -0.316 68.540 68.868 -0.020 0.000 0.866 115 T HN 0.128 nan 8.240 nan 0.000 0.444 116 L N 0.986 122.223 121.223 0.023 0.000 2.056 116 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 116 L C 2.130 179.044 176.870 0.074 0.000 1.078 116 L CA 1.444 56.298 54.840 0.024 0.000 0.749 116 L CB -0.617 41.394 42.059 -0.080 0.000 0.901 116 L HN 0.251 nan 8.230 nan 0.000 0.433 117 I N -0.258 120.364 120.570 0.086 0.000 2.127 117 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 117 I C 2.640 178.862 176.117 0.175 0.000 1.075 117 I CA 1.379 62.745 61.300 0.110 0.000 1.334 117 I CB -0.772 37.257 38.000 0.048 0.000 1.040 117 I HN 0.382 nan 8.210 nan 0.000 0.405 118 A N 0.172 123.068 122.820 0.126 0.000 1.883 118 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 118 A C 2.324 180.033 177.584 0.208 0.000 1.186 118 A CA 1.951 54.069 52.037 0.135 0.000 0.624 118 A CB -1.206 17.823 19.000 0.049 0.000 0.822 118 A HN 0.536 nan 8.150 nan 0.000 0.444 119 Y N 0.528 120.870 120.300 0.069 0.000 2.128 119 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 119 Y C 2.006 177.979 175.900 0.122 0.000 1.154 119 Y CA 1.948 60.104 58.100 0.095 0.000 1.149 119 Y CB -0.344 38.128 38.460 0.019 0.000 0.976 119 Y HN 0.225 nan 8.280 nan 0.000 0.505 120 L N -1.560 119.643 121.223 -0.033 0.000 2.093 120 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 120 L C 2.144 178.923 176.870 -0.151 0.000 1.085 120 L CA 1.371 56.094 54.840 -0.195 0.000 0.755 120 L CB -0.820 41.095 42.059 -0.240 0.000 0.904 120 L HN 0.220 nan 8.230 nan 0.000 0.435 121 Y N -1.105 119.179 120.300 -0.025 0.000 2.200 121 Y HA -0.304 4.246 4.550 -0.000 0.000 0.290 121 Y C 2.423 178.342 175.900 0.031 0.000 1.137 121 Y CA 1.753 59.860 58.100 0.011 0.000 1.163 121 Y CB -0.410 38.066 38.460 0.027 0.000 0.988 121 Y HN 0.269 nan 8.280 nan 0.000 0.518 122 W N 1.381 122.684 121.300 0.006 0.000 2.355 122 W HA -0.224 4.436 4.660 -0.000 0.000 0.309 122 W C 1.781 178.218 176.519 -0.137 0.000 1.206 122 W CA 2.086 59.393 57.345 -0.063 0.000 1.284 122 W CB -0.189 29.225 29.460 -0.077 0.000 1.145 122 W HN 0.249 nan 8.180 nan 0.000 0.502 123 I N -0.667 119.753 120.570 -0.250 0.000 3.111 123 I HA -0.010 4.160 4.170 -0.000 0.000 0.272 123 I C 1.848 177.831 176.117 -0.224 0.000 1.268 123 I CA 1.393 62.490 61.300 -0.338 0.000 1.467 123 I CB -0.684 37.071 38.000 -0.409 0.000 1.087 123 I HN -0.276 nan 8.210 nan 0.000 0.467 124 S N 1.004 116.607 115.700 -0.162 0.000 2.439 124 S HA 0.314 4.784 4.470 -0.000 0.000 0.224 124 S C 2.084 176.624 174.600 -0.100 0.000 1.029 124 S CA 0.714 58.855 58.200 -0.100 0.000 0.946 124 S CB -0.117 63.035 63.200 -0.079 0.000 0.797 124 S HN 0.653 nan 8.310 nan 0.000 0.504 125 A N 1.382 124.127 122.820 -0.124 0.000 2.132 125 A HA 0.267 4.587 4.320 -0.000 0.000 0.213 125 A C 1.287 178.722 177.584 -0.249 0.000 1.154 125 A CA 0.900 52.861 52.037 -0.128 0.000 0.753 125 A CB -0.141 18.827 19.000 -0.054 0.000 0.826 125 A HN 0.519 nan 8.150 nan 0.000 0.469 126 T N -5.314 108.993 114.554 -0.411 0.000 2.864 126 T HA 0.621 4.971 4.350 -0.000 0.000 0.289 126 T C 0.538 175.022 174.700 -0.360 0.000 1.082 126 T CA 0.167 61.973 62.100 -0.490 0.000 1.009 126 T CB 1.202 69.471 68.868 -0.997 0.000 1.234 126 T HN 1.951 nan 8.240 nan 0.000 0.526 127 G N 1.587 110.226 108.800 -0.268 0.000 2.598 127 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.244 127 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.244 127 G C -0.254 174.585 174.900 -0.101 0.000 1.302 127 G CA -0.130 44.874 45.100 -0.160 0.000 0.903 127 G HN 1.148 nan 8.290 nan 0.000 0.575 128 N N 2.023 120.683 118.700 -0.067 0.000 2.427 128 N HA 0.259 4.998 4.740 -0.000 0.000 0.269 128 N C -0.665 174.828 175.510 -0.028 0.000 1.235 128 N CA -1.135 51.889 53.050 -0.042 0.000 0.934 128 N CB 1.113 39.578 38.487 -0.035 0.000 1.121 128 N HN 0.156 nan 8.380 nan 0.000 0.480 129 P HA -0.117 nan 4.420 nan 0.000 0.223 129 P C 1.316 178.715 177.300 0.164 0.000 1.144 129 P CA 0.584 63.724 63.100 0.067 0.000 0.783 129 P CB 0.392 32.155 31.700 0.104 0.000 0.771 130 V N 1.023 120.965 119.914 0.047 0.000 2.667 130 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 130 V C 2.794 178.868 176.094 -0.033 0.000 1.065 130 V CA 1.851 64.098 62.300 -0.089 0.000 1.083 130 V CB -1.394 30.317 31.823 -0.188 0.000 0.692 130 V HN 0.301 nan 8.190 nan 0.000 0.468 131 Q N 0.759 120.559 119.800 -0.000 0.000 2.181 131 Q HA -0.284 4.056 4.340 -0.000 0.000 0.205 131 Q C 2.273 178.309 176.000 0.060 0.000 0.980 131 Q CA 1.905 57.717 55.803 0.015 0.000 0.862 131 Q CB -0.554 28.187 28.738 0.005 0.000 0.905 131 Q HN 0.549 nan 8.270 nan 0.000 0.429 132 R N 0.806 121.354 120.500 0.079 0.000 2.152 132 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 132 R C 2.189 178.588 176.300 0.164 0.000 1.117 132 R CA 0.908 57.085 56.100 0.127 0.000 0.981 132 R CB -0.230 30.141 30.300 0.118 0.000 0.870 132 R HN 0.384 nan 8.270 nan 0.000 0.451 133 L N -0.476 120.811 121.223 0.106 0.000 2.261 133 L HA -0.128 4.212 4.340 -0.000 0.000 0.216 133 L C 2.400 179.332 176.870 0.104 0.000 1.114 133 L CA 1.224 56.100 54.840 0.061 0.000 0.777 133 L CB -0.528 41.484 42.059 -0.078 0.000 0.910 133 L HN 0.396 nan 8.230 nan 0.000 0.440 134 G N -0.987 107.895 108.800 0.136 0.000 2.408 134 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.217 134 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.217 134 G C 1.421 176.524 174.900 0.339 0.000 1.150 134 G CA 0.539 45.769 45.100 0.216 0.000 0.776 134 G HN 0.324 nan 8.290 nan 0.000 0.542 135 Y N 2.420 122.801 120.300 0.136 0.000 2.114 135 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 135 Y C 2.997 178.699 175.900 -0.330 0.000 1.143 135 Y CA 1.565 59.660 58.100 -0.009 0.000 1.135 135 Y CB -0.647 37.831 38.460 0.030 0.000 0.980 135 Y HN 0.218 nan 8.280 nan 0.000 0.499 136 S N -0.185 115.357 115.700 -0.262 0.000 2.383 136 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 136 S C 1.762 176.236 174.600 -0.210 0.000 1.030 136 S CA 1.471 59.470 58.200 -0.334 0.000 1.002 136 S CB -0.980 62.170 63.200 -0.083 0.000 0.829 136 S HN 0.694 nan 8.310 nan 0.000 0.467 137 Y N 2.536 122.771 120.300 -0.108 0.000 2.053 137 Y HA -0.242 4.308 4.550 -0.000 0.000 0.277 137 Y C 2.321 178.291 175.900 0.118 0.000 1.159 137 Y CA 2.141 60.256 58.100 0.025 0.000 1.125 137 Y CB -0.631 37.883 38.460 0.091 0.000 0.969 137 Y HN 0.560 nan 8.280 nan 0.000 0.492 138 W N -0.271 121.085 121.300 0.093 0.000 2.453 138 W HA 0.103 4.763 4.660 -0.000 0.000 0.289 138 W C 2.049 178.653 176.519 0.142 0.000 1.215 138 W CA 0.946 58.357 57.345 0.109 0.000 1.297 138 W CB -1.220 28.381 29.460 0.236 0.000 1.113 138 W HN 0.207 nan 8.180 nan 0.000 0.551 139 A N 1.667 124.040 122.820 -0.746 0.000 1.902 139 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 139 A C 1.960 179.405 177.584 -0.231 0.000 1.181 139 A CA 1.791 53.367 52.037 -0.767 0.000 0.623 139 A CB -0.710 17.475 19.000 -1.359 0.000 0.818 139 A HN 0.205 nan 8.150 nan 0.000 0.443 140 E N -0.557 119.520 120.200 -0.206 0.000 2.358 140 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 140 E C 0.553 177.150 176.600 -0.006 0.000 1.010 140 E CA 0.597 56.950 56.400 -0.077 0.000 0.856 140 E CB -0.373 29.299 29.700 -0.047 0.000 0.795 140 E HN 0.510 nan 8.360 nan 0.000 0.504 141 N N 0.281 118.996 118.700 0.024 0.000 2.467 141 N HA 0.097 4.837 4.740 -0.000 0.000 0.278 141 N C 0.825 176.500 175.510 0.275 0.000 1.306 141 N CA 0.092 53.192 53.050 0.084 0.000 0.905 141 N CB 0.504 38.964 38.487 -0.045 0.000 1.236 141 N HN -0.004 nan 8.380 nan 0.000 0.509 142 V N -0.229 119.875 119.914 0.316 0.000 2.599 142 V HA 0.102 4.222 4.120 -0.000 0.000 0.245 142 V C 1.773 177.970 176.094 0.173 0.000 1.046 142 V CA 1.258 63.789 62.300 0.385 0.000 1.065 142 V CB -0.705 31.417 31.823 0.499 0.000 0.703 142 V HN 0.736 nan 8.190 nan 0.000 0.464 143 Y N 1.801 122.138 120.300 0.061 0.000 2.181 143 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 143 Y C 2.166 177.996 175.900 -0.117 0.000 1.179 143 Y CA 2.105 60.199 58.100 -0.009 0.000 1.179 143 Y CB -0.685 37.788 38.460 0.021 0.000 0.973 143 Y HN 0.284 nan 8.280 nan 0.000 0.519 144 G N -1.480 107.272 108.800 -0.080 0.000 2.432 144 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 144 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 144 G C 1.132 175.752 174.900 -0.466 0.000 1.135 144 G CA 1.157 46.080 45.100 -0.295 0.000 0.767 144 G HN 0.539 nan 8.290 nan 0.000 0.550 145 Y N 0.577 120.679 120.300 -0.330 0.000 2.314 145 Y HA 0.173 4.723 4.550 -0.000 0.000 0.294 145 Y C 2.575 178.171 175.900 -0.506 0.000 1.119 145 Y CA 0.667 58.490 58.100 -0.461 0.000 1.179 145 Y CB -0.183 37.763 38.460 -0.855 0.000 1.025 145 Y HN 0.305 nan 8.280 nan 0.000 0.541 146 I N -2.483 117.832 120.570 -0.425 0.000 3.793 146 I HA 0.105 4.275 4.170 -0.000 0.000 0.315 146 I C 1.448 177.298 176.117 -0.446 0.000 1.275 146 I CA 0.619 61.675 61.300 -0.407 0.000 1.214 146 I CB -0.189 37.584 38.000 -0.378 0.000 1.018 146 I HN -0.012 nan 8.210 nan 0.000 0.439 147 D N 3.064 123.129 120.400 -0.558 0.000 2.133 147 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 147 D C -0.395 175.678 176.300 -0.379 0.000 1.001 147 D CA 2.159 55.759 54.000 -0.667 0.000 0.844 147 D CB -0.768 39.669 40.800 -0.604 0.000 0.944 147 D HN 0.268 nan 8.370 nan 0.000 0.447 148 P HA -0.091 nan 4.420 nan 0.000 0.218 148 P C 1.589 178.777 177.300 -0.187 0.000 1.149 148 P CA 0.715 63.703 63.100 -0.187 0.000 0.817 148 P CB 0.091 31.705 31.700 -0.143 0.000 0.785 149 V N -0.500 119.285 119.914 -0.216 0.000 2.358 149 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 149 V C 2.448 178.399 176.094 -0.238 0.000 1.047 149 V CA 1.535 63.705 62.300 -0.216 0.000 1.035 149 V CB -1.219 30.477 31.823 -0.212 0.000 0.658 149 V HN 0.056 nan 8.190 nan 0.000 0.452 150 L N -0.197 120.857 121.223 -0.283 0.000 2.046 150 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 150 L C 2.807 179.576 176.870 -0.168 0.000 1.077 150 L CA 1.663 56.350 54.840 -0.255 0.000 0.747 150 L CB -0.731 41.154 42.059 -0.291 0.000 0.896 150 L HN 0.191 nan 8.230 nan 0.000 0.432 151 K N -0.282 120.024 120.400 -0.158 0.000 2.097 151 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 151 K C 2.164 178.700 176.600 -0.106 0.000 1.049 151 K CA 1.065 57.288 56.287 -0.106 0.000 0.933 151 K CB -0.771 31.671 32.500 -0.097 0.000 0.717 151 K HN 0.527 nan 8.250 nan 0.000 0.442 152 A N 0.086 122.828 122.820 -0.129 0.000 1.968 152 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 152 A C 2.169 179.672 177.584 -0.136 0.000 1.169 152 A CA 1.236 53.200 52.037 -0.122 0.000 0.638 152 A CB -0.381 18.541 19.000 -0.130 0.000 0.812 152 A HN 0.349 nan 8.150 nan 0.000 0.446 153 I N -0.313 120.154 120.570 -0.172 0.000 2.252 153 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 153 I C 2.555 178.555 176.117 -0.194 0.000 1.102 153 I CA 1.768 62.940 61.300 -0.213 0.000 1.385 153 I CB -0.224 37.606 38.000 -0.284 0.000 1.064 153 I HN 0.507 nan 8.210 nan 0.000 0.414 154 Q N -0.324 119.385 119.800 -0.152 0.000 2.181 154 Q HA -0.195 4.144 4.340 -0.000 0.000 0.205 154 Q C 2.120 178.074 176.000 -0.077 0.000 0.980 154 Q CA 2.038 57.779 55.803 -0.104 0.000 0.862 154 Q CB 0.053 28.758 28.738 -0.056 0.000 0.905 154 Q HN 0.522 nan 8.270 nan 0.000 0.429 155 S N -0.288 115.367 115.700 -0.074 0.000 2.362 155 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 155 S C 1.959 176.529 174.600 -0.050 0.000 1.032 155 S CA 1.394 59.562 58.200 -0.054 0.000 0.973 155 S CB -0.356 62.814 63.200 -0.051 0.000 0.849 155 S HN 0.444 nan 8.310 nan 0.000 0.465 156 T N 3.030 117.547 114.554 -0.062 0.000 2.674 156 T HA 0.046 4.396 4.350 -0.000 0.000 0.265 156 T C 1.458 176.137 174.700 -0.035 0.000 1.039 156 T CA 1.015 63.088 62.100 -0.045 0.000 1.150 156 T CB -0.370 68.467 68.868 -0.052 0.000 0.864 156 T HN 0.250 nan 8.240 nan 0.000 0.427 157 L N 1.111 122.299 121.223 -0.058 0.000 2.612 157 L HA 0.186 4.526 4.340 -0.000 0.000 0.230 157 L C 0.449 177.298 176.870 -0.034 0.000 1.140 157 L CA -0.100 54.715 54.840 -0.041 0.000 0.896 157 L CB -0.519 41.498 42.059 -0.069 0.000 1.065 157 L HN 0.208 nan 8.230 nan 0.000 0.447 158 D N 1.773 122.152 120.400 -0.035 0.000 2.810 158 D HA -0.211 4.429 4.640 -0.000 0.000 0.224 158 D C -0.236 176.053 176.300 -0.019 0.000 1.222 158 D CA 0.688 54.674 54.000 -0.023 0.000 0.698 158 D CB -0.687 40.106 40.800 -0.011 0.000 0.961 158 D HN 0.197 nan 8.370 nan 0.000 0.403 159 L N 0.370 121.575 121.223 -0.030 0.000 2.357 159 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 159 L C 1.544 178.419 176.870 0.008 0.000 1.080 159 L CA -0.438 54.395 54.840 -0.012 0.000 0.803 159 L CB 1.437 43.472 42.059 -0.039 0.000 1.174 159 L HN 0.261 nan 8.230 nan 0.000 0.443 160 T N -2.044 112.526 114.554 0.027 0.000 2.923 160 T HA 0.374 4.724 4.350 -0.000 0.000 0.281 160 T C -1.962 172.770 174.700 0.054 0.000 0.995 160 T CA -1.860 60.260 62.100 0.032 0.000 0.985 160 T CB 1.472 70.357 68.868 0.027 0.000 1.114 160 T HN 0.320 nan 8.240 nan 0.000 0.548 161 P HA -0.077 nan 4.420 nan 0.000 0.221 161 P C 1.590 178.939 177.300 0.080 0.000 1.145 161 P CA 0.798 63.941 63.100 0.071 0.000 0.795 161 P CB 0.039 31.769 31.700 0.050 0.000 0.775 162 Q N -0.758 119.081 119.800 0.065 0.000 2.167 162 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 162 Q C 1.074 177.129 176.000 0.091 0.000 0.970 162 Q CA 1.028 56.869 55.803 0.063 0.000 0.855 162 Q CB -0.542 28.221 28.738 0.043 0.000 0.911 162 Q HN 0.285 nan 8.270 nan 0.000 0.438 166 F N 1.391 121.314 119.950 -0.045 0.000 2.126 166 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 166 F C 1.452 177.161 175.800 -0.152 0.000 1.096 166 F CA 1.752 59.624 58.000 -0.213 0.000 1.255 166 F CB 0.105 38.857 39.000 -0.413 0.000 0.997 166 F HN -0.020 nan 8.300 nan 0.000 0.479 167 F N -0.144 119.998 119.950 0.320 0.000 2.754 167 F HA 0.187 4.714 4.527 -0.000 0.000 0.297 167 F C 1.524 177.416 175.800 0.153 0.000 1.122 167 F CA 0.618 58.780 58.000 0.270 0.000 1.400 167 F CB -0.010 39.237 39.000 0.411 0.000 1.117 167 F HN 0.046 nan 8.300 nan 0.000 0.587 168 I N -4.618 116.093 120.570 0.235 0.000 4.263 168 I HA 0.510 4.680 4.170 -0.000 0.000 0.335 168 I C 1.248 177.374 176.117 0.015 0.000 1.389 168 I CA 0.057 61.413 61.300 0.093 0.000 1.156 168 I CB -0.370 37.709 38.000 0.132 0.000 1.510 168 I HN -0.157 nan 8.210 nan 0.000 0.566 169 A N 0.719 123.547 122.820 0.014 0.000 1.855 169 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 169 A C 1.230 178.780 177.584 -0.056 0.000 1.195 169 A CA 1.344 53.374 52.037 -0.012 0.000 0.610 169 A CB -0.927 18.073 19.000 0.000 0.000 0.837 169 A HN 0.548 nan 8.150 nan 0.000 0.444 170 H N -0.133 118.888 119.070 -0.082 0.000 2.588 170 H HA 0.429 4.985 4.556 -0.000 0.000 0.223 170 H C 0.889 176.109 175.328 -0.180 0.000 1.804 170 H CA -0.181 55.781 56.048 -0.143 0.000 1.269 170 H CB 0.190 29.845 29.762 -0.179 0.000 1.670 170 H HN 0.581 nan 8.280 nan 0.000 0.539 171 S N 0.725 116.325 115.700 -0.166 0.000 2.427 171 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 171 S C 2.649 177.138 174.600 -0.185 0.000 1.047 171 S CA 0.707 58.782 58.200 -0.209 0.000 0.953 171 S CB -0.004 63.049 63.200 -0.244 0.000 0.824 171 S HN 0.776 nan 8.310 nan 0.000 0.502 172 K N 1.250 121.561 120.400 -0.150 0.000 2.097 172 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 172 K C 1.745 178.255 176.600 -0.150 0.000 1.050 172 K CA 1.479 57.693 56.287 -0.122 0.000 0.938 172 K CB -1.083 31.363 32.500 -0.090 0.000 0.718 172 K HN 0.330 nan 8.250 nan 0.000 0.442 173 I N 2.149 122.592 120.570 -0.213 0.000 2.252 173 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 173 I C 2.874 178.688 176.117 -0.505 0.000 1.102 173 I CA 1.779 62.868 61.300 -0.352 0.000 1.385 173 I CB -0.730 37.030 38.000 -0.401 0.000 1.064 173 I HN 0.530 nan 8.210 nan 0.000 0.414 174 D N 0.638 120.817 120.400 -0.368 0.000 2.144 174 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 174 D C 2.281 178.508 176.300 -0.122 0.000 0.984 174 D CA 1.510 55.353 54.000 -0.262 0.000 0.834 174 D CB -0.634 40.053 40.800 -0.188 0.000 0.955 174 D HN 0.457 nan 8.370 nan 0.000 0.465 175 A N 0.122 122.877 122.820 -0.108 0.000 1.902 175 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 175 A C 2.147 179.737 177.584 0.011 0.000 1.181 175 A CA 2.148 54.159 52.037 -0.043 0.000 0.623 175 A CB -0.405 18.563 19.000 -0.052 0.000 0.818 175 A HN 0.428 nan 8.150 nan 0.000 0.443 176 K N -1.381 119.024 120.400 0.008 0.000 2.057 176 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 176 K C 1.938 178.684 176.600 0.243 0.000 1.050 176 K CA 1.550 57.898 56.287 0.102 0.000 0.935 176 K CB -0.257 32.299 32.500 0.094 0.000 0.715 176 K HN 0.557 nan 8.250 nan 0.000 0.439 177 H N 0.041 119.148 119.070 0.061 0.000 2.387 177 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 177 H C 1.878 177.258 175.328 0.087 0.000 1.090 177 H CA 1.268 57.386 56.048 0.116 0.000 1.332 177 H CB -0.440 29.356 29.762 0.056 0.000 1.386 177 H HN 0.348 nan 8.280 nan 0.000 0.516 178 A N 0.805 123.722 122.820 0.162 0.000 1.902 178 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 178 A C 2.535 180.185 177.584 0.109 0.000 1.181 178 A CA 2.503 54.590 52.037 0.084 0.000 0.623 178 A CB -0.998 18.021 19.000 0.032 0.000 0.818 178 A HN 0.578 nan 8.150 nan 0.000 0.443 179 E N 0.191 120.465 120.200 0.122 0.000 2.077 179 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 179 E C 1.770 178.461 176.600 0.151 0.000 0.989 179 E CA 1.578 58.054 56.400 0.127 0.000 0.800 179 E CB -0.791 28.976 29.700 0.111 0.000 0.746 179 E HN 0.850 nan 8.360 nan 0.000 0.452 180 E N -0.143 120.174 120.200 0.194 0.000 2.072 180 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 180 E C 2.324 179.046 176.600 0.202 0.000 0.985 180 E CA 1.128 57.674 56.400 0.243 0.000 0.801 180 E CB -0.066 29.851 29.700 0.361 0.000 0.750 180 E HN 0.383 nan 8.360 nan 0.000 0.452 181 V N 2.090 122.100 119.914 0.161 0.000 2.295 181 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 181 V C 1.795 177.901 176.094 0.020 0.000 1.049 181 V CA 1.804 64.146 62.300 0.070 0.000 1.024 181 V CB -0.532 31.345 31.823 0.090 0.000 0.648 181 V HN 0.254 nan 8.190 nan 0.000 0.447 182 N N 0.487 119.243 118.700 0.092 0.000 2.104 182 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 182 N C 1.145 176.704 175.510 0.082 0.000 1.024 182 N CA 1.331 54.432 53.050 0.084 0.000 0.853 182 N CB -0.653 37.937 38.487 0.171 0.000 1.008 182 N HN 0.741 nan 8.380 nan 0.000 0.424 186 H N 0.387 119.389 119.070 -0.114 0.000 2.423 186 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 186 H C 1.710 176.978 175.328 -0.101 0.000 1.075 186 H CA 1.911 57.906 56.048 -0.087 0.000 1.342 186 H CB 0.441 30.172 29.762 -0.052 0.000 1.395 186 H HN 0.332 nan 8.280 nan 0.000 0.530 187 E N 1.137 121.333 120.200 -0.007 0.000 2.046 187 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 187 E C 2.254 178.783 176.600 -0.119 0.000 0.982 187 E CA 1.458 57.823 56.400 -0.059 0.000 0.800 187 E CB -0.083 29.570 29.700 -0.079 0.000 0.756 187 E HN 0.269 nan 8.360 nan 0.000 0.449 188 V N -1.616 118.165 119.914 -0.221 0.000 3.235 188 V HA 0.200 4.320 4.120 -0.000 0.000 0.259 188 V C 0.858 176.825 176.094 -0.212 0.000 1.133 188 V CA 0.027 62.161 62.300 -0.277 0.000 1.128 188 V CB -0.517 30.972 31.823 -0.556 0.000 0.757 188 V HN 0.177 nan 8.190 nan 0.000 0.469 189 C N 3.055 122.249 119.300 -0.175 0.000 2.289 189 C HA 0.500 4.960 4.460 -0.000 0.000 0.340 189 C C 1.565 176.506 174.990 -0.082 0.000 1.152 189 C CA -0.565 58.374 59.018 -0.132 0.000 1.650 189 C CB -0.411 27.247 27.740 -0.136 0.000 2.203 189 C HN 0.455 nan 8.230 nan 0.000 0.511 190 K N 1.142 121.499 120.400 -0.071 0.000 2.335 190 K HA 0.099 4.419 4.320 -0.000 0.000 0.195 190 K C 1.064 177.641 176.600 -0.037 0.000 1.058 190 K CA 0.594 56.853 56.287 -0.048 0.000 0.988 190 K CB 0.110 32.584 32.500 -0.044 0.000 0.880 190 K HN 0.760 nan 8.250 nan 0.000 0.513 191 T N -2.447 112.083 114.554 -0.041 0.000 2.907 191 T HA 0.253 4.603 4.350 -0.000 0.000 0.290 191 T C 0.906 175.585 174.700 -0.036 0.000 1.066 191 T CA -0.671 61.409 62.100 -0.033 0.000 1.012 191 T CB 2.226 71.077 68.868 -0.028 0.000 1.184 191 T HN -0.206 nan 8.240 nan 0.000 0.522 192 Q N 0.228 120.011 119.800 -0.028 0.000 2.224 192 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 192 Q C 2.183 178.166 176.000 -0.029 0.000 0.970 192 Q CA 1.867 57.653 55.803 -0.028 0.000 0.865 192 Q CB -0.604 28.121 28.738 -0.021 0.000 0.922 192 Q HN 0.742 nan 8.270 nan 0.000 0.445 193 E N 0.382 120.567 120.200 -0.026 0.000 2.110 193 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 193 E C 1.534 178.115 176.600 -0.032 0.000 0.988 193 E CA 1.187 57.573 56.400 -0.023 0.000 0.804 193 E CB -0.510 29.179 29.700 -0.019 0.000 0.745 193 E HN 0.602 nan 8.360 nan 0.000 0.458 194 D N 0.092 120.466 120.400 -0.044 0.000 2.104 194 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 194 D C 2.119 178.378 176.300 -0.067 0.000 0.994 194 D CA 1.348 55.311 54.000 -0.062 0.000 0.830 194 D CB -0.486 40.266 40.800 -0.080 0.000 0.959 194 D HN 0.232 nan 8.370 nan 0.000 0.452 195 V N 1.686 121.560 119.914 -0.067 0.000 2.343 195 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 195 V C 1.886 177.948 176.094 -0.052 0.000 1.051 195 V CA 1.733 63.990 62.300 -0.073 0.000 1.036 195 V CB -0.447 31.335 31.823 -0.068 0.000 0.654 195 V HN 0.063 nan 8.190 nan 0.000 0.451 196 D N 0.527 120.906 120.400 -0.035 0.000 2.117 196 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 196 D C 2.455 178.752 176.300 -0.004 0.000 0.987 196 D CA 1.846 55.836 54.000 -0.018 0.000 0.829 196 D CB -0.349 40.444 40.800 -0.011 0.000 0.961 196 D HN 0.605 nan 8.370 nan 0.000 0.460 197 S N 0.099 115.794 115.700 -0.008 0.000 2.383 197 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 197 S C 2.230 176.842 174.600 0.020 0.000 1.026 197 S CA 0.894 59.098 58.200 0.008 0.000 0.981 197 S CB -0.627 62.568 63.200 -0.008 0.000 0.818 197 S HN 0.089 nan 8.310 nan 0.000 0.472 198 V N 1.617 121.527 119.914 -0.007 0.000 2.343 198 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 198 V C 2.704 178.818 176.094 0.033 0.000 1.051 198 V CA 1.669 63.969 62.300 0.001 0.000 1.036 198 V CB -0.741 31.045 31.823 -0.063 0.000 0.654 198 V HN 0.473 nan 8.190 nan 0.000 0.451 199 V N 0.164 120.081 119.914 0.006 0.000 2.427 199 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 199 V C 2.671 178.797 176.094 0.053 0.000 1.051 199 V CA 1.881 64.190 62.300 0.016 0.000 1.048 199 V CB -0.983 30.831 31.823 -0.015 0.000 0.666 199 V HN 0.558 nan 8.190 nan 0.000 0.456 200 A N -0.379 122.477 122.820 0.060 0.000 1.902 200 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 200 A C 1.528 179.202 177.584 0.150 0.000 1.181 200 A CA 1.330 53.418 52.037 0.084 0.000 0.623 200 A CB -0.494 18.558 19.000 0.088 0.000 0.818 200 A HN 0.322 nan 8.150 nan 0.000 0.443 204 N N 1.286 119.954 118.700 -0.053 0.000 2.216 204 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 204 N C 1.793 177.166 175.510 -0.228 0.000 1.017 204 N CA 1.989 54.916 53.050 -0.206 0.000 0.861 204 N CB 0.153 38.440 38.487 -0.334 0.000 0.986 204 N HN 0.175 nan 8.380 nan 0.000 0.428 205 S N -0.243 115.488 115.700 0.051 0.000 2.382 205 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 205 S C 1.864 176.540 174.600 0.127 0.000 1.027 205 S CA 0.710 59.036 58.200 0.210 0.000 0.991 205 S CB -0.546 62.963 63.200 0.515 0.000 0.823 205 S HN 0.278 nan 8.310 nan 0.000 0.469 206 L N 1.813 122.928 121.223 -0.181 0.000 2.095 206 L HA 0.171 4.511 4.340 -0.000 0.000 0.204 206 L C 2.471 179.030 176.870 -0.518 0.000 1.080 206 L CA 1.140 55.509 54.840 -0.785 0.000 0.759 206 L CB -0.834 40.385 42.059 -1.400 0.000 0.914 206 L HN 0.209 nan 8.230 nan 0.000 0.439 207 V N -0.159 119.534 119.914 -0.368 0.000 2.287 207 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 207 V C 2.562 178.522 176.094 -0.224 0.000 1.053 207 V CA 2.145 64.276 62.300 -0.282 0.000 1.027 207 V CB -0.582 31.102 31.823 -0.233 0.000 0.646 207 V HN 0.415 nan 8.190 nan 0.000 0.447 208 L N -0.501 120.594 121.223 -0.212 0.000 2.093 208 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 208 L C 2.584 179.384 176.870 -0.117 0.000 1.085 208 L CA 1.757 56.498 54.840 -0.164 0.000 0.755 208 L CB -1.013 40.935 42.059 -0.186 0.000 0.904 208 L HN 0.367 nan 8.230 nan 0.000 0.435 209 T N 0.083 114.572 114.554 -0.108 0.000 2.788 209 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 209 T C 2.034 176.713 174.700 -0.034 0.000 1.044 209 T CA 1.240 63.311 62.100 -0.048 0.000 1.139 209 T CB -0.189 68.734 68.868 0.092 0.000 0.867 209 T HN 0.433 nan 8.240 nan 0.000 0.454 210 A N 1.887 124.634 122.820 -0.122 0.000 1.972 210 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 210 A C 2.345 179.899 177.584 -0.050 0.000 1.169 210 A CA 1.037 53.018 52.037 -0.093 0.000 0.635 210 A CB -0.428 18.465 19.000 -0.178 0.000 0.810 210 A HN 0.408 nan 8.150 nan 0.000 0.446 211 R N -0.479 119.984 120.500 -0.061 0.000 2.189 211 R HA 0.019 4.359 4.340 -0.000 0.000 0.223 211 R C 1.751 178.049 176.300 -0.003 0.000 1.092 211 R CA 1.189 57.268 56.100 -0.035 0.000 0.989 211 R CB -0.455 29.816 30.300 -0.049 0.000 0.876 211 R HN 0.576 nan 8.270 nan 0.000 0.457 212 I N 1.046 121.620 120.570 0.007 0.000 2.226 212 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 212 I C 2.198 178.329 176.117 0.023 0.000 1.100 212 I CA 1.293 62.617 61.300 0.039 0.000 1.374 212 I CB -0.308 37.741 38.000 0.081 0.000 1.057 212 I HN 0.136 nan 8.210 nan 0.000 0.413 213 L N 0.289 121.510 121.223 -0.003 0.000 2.079 213 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 213 L C 2.152 179.013 176.870 -0.014 0.000 1.081 213 L CA 1.261 56.025 54.840 -0.126 0.000 0.752 213 L CB -0.832 41.184 42.059 -0.072 0.000 0.896 213 L HN 0.296 nan 8.230 nan 0.000 0.433 214 D N 0.089 120.517 120.400 0.046 0.000 2.097 214 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 214 D C 1.789 178.176 176.300 0.144 0.000 0.984 214 D CA 1.254 55.323 54.000 0.115 0.000 0.826 214 D CB -0.223 40.616 40.800 0.066 0.000 0.973 214 D HN 0.270 nan 8.370 nan 0.000 0.460 215 D N 0.087 120.537 120.400 0.084 0.000 2.117 215 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 215 D C 2.263 178.620 176.300 0.095 0.000 0.987 215 D CA 0.327 54.373 54.000 0.077 0.000 0.829 215 D CB -0.214 40.615 40.800 0.049 0.000 0.961 215 D HN 0.001 nan 8.370 nan 0.000 0.460 216 V N 0.447 120.410 119.914 0.082 0.000 2.287 216 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 216 V C 2.095 178.331 176.094 0.237 0.000 1.053 216 V CA 1.469 63.822 62.300 0.089 0.000 1.027 216 V CB -0.493 31.299 31.823 -0.052 0.000 0.646 216 V HN 0.450 nan 8.190 nan 0.000 0.447 217 W N 1.391 122.747 121.300 0.093 0.000 2.355 217 W HA -0.260 4.400 4.660 -0.000 0.000 0.309 217 W C 2.627 179.268 176.519 0.202 0.000 1.206 217 W CA 2.555 60.035 57.345 0.224 0.000 1.284 217 W CB -0.181 29.401 29.460 0.204 0.000 1.145 217 W HN 0.302 nan 8.180 nan 0.000 0.502 218 K N 0.878 121.356 120.400 0.130 0.000 2.032 218 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 218 K C 1.545 178.116 176.600 -0.048 0.000 1.048 218 K CA 1.940 58.221 56.287 -0.011 0.000 0.927 218 K CB -1.185 31.347 32.500 0.053 0.000 0.712 218 K HN 0.248 nan 8.250 nan 0.000 0.441 219 E N -0.931 119.283 120.200 0.023 0.000 2.204 219 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 219 E C 1.889 178.525 176.600 0.061 0.000 0.989 219 E CA 1.015 57.432 56.400 0.028 0.000 0.824 219 E CB -0.311 29.411 29.700 0.037 0.000 0.756 219 E HN 0.732 nan 8.360 nan 0.000 0.477 220 Y N 1.954 122.211 120.300 -0.072 0.000 2.263 220 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 220 Y C 2.144 177.967 175.900 -0.128 0.000 1.130 220 Y CA 1.563 59.630 58.100 -0.054 0.000 1.179 220 Y CB -0.005 38.436 38.460 -0.033 0.000 0.998 220 Y HN 0.001 nan 8.280 nan 0.000 0.532 221 Q N -0.868 118.668 119.800 -0.440 0.000 2.123 221 Q HA -0.131 4.209 4.340 -0.000 0.000 0.199 221 Q C 1.923 177.741 176.000 -0.304 0.000 0.966 221 Q CA 1.319 56.814 55.803 -0.514 0.000 0.845 221 Q CB -0.112 28.306 28.738 -0.535 0.000 0.907 221 Q HN 0.369 nan 8.270 nan 0.000 0.439 222 L N -0.342 120.772 121.223 -0.182 0.000 2.217 222 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 222 L C 1.957 178.772 176.870 -0.092 0.000 1.107 222 L CA 1.290 56.062 54.840 -0.114 0.000 0.783 222 L CB -0.868 41.155 42.059 -0.060 0.000 0.919 222 L HN 0.192 nan 8.230 nan 0.000 0.442 223 F N 1.672 121.492 119.950 -0.216 0.000 2.095 223 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 223 F C 2.022 177.698 175.800 -0.206 0.000 1.104 223 F CA 1.325 59.208 58.000 -0.194 0.000 1.232 223 F CB -0.417 38.488 39.000 -0.159 0.000 0.987 223 F HN 0.327 nan 8.300 nan 0.000 0.475 224 Q N 1.096 120.569 119.800 -0.544 0.000 2.938 224 Q HA 0.310 4.650 4.340 -0.000 0.000 0.343 224 Q C -0.322 175.472 176.000 -0.343 0.000 1.185 224 Q CA 0.230 55.702 55.803 -0.552 0.000 0.939 224 Q CB 0.406 28.887 28.738 -0.427 0.000 1.480 224 Q HN 0.413 nan 8.270 nan 0.000 0.442 225 S N -0.606 114.915 115.700 -0.298 0.000 4.953 225 S HA 0.380 4.850 4.470 -0.000 0.000 0.205 225 S C 0.314 174.825 174.600 -0.149 0.000 1.226 225 S CA -0.090 57.995 58.200 -0.191 0.000 0.993 225 S CB -0.245 62.859 63.200 -0.160 0.000 2.001 225 S HN 0.475 nan 8.310 nan 0.000 0.552 226 G N 0.764 109.499 108.800 -0.108 0.000 4.222 226 G HA2 0.592 4.552 3.960 -0.000 0.000 0.301 226 G HA3 0.592 4.552 3.960 -0.000 0.000 0.301 226 G C -0.387 174.480 174.900 -0.055 0.000 1.171 226 G CA 0.486 45.541 45.100 -0.075 0.000 0.937 226 G HN 0.758 nan 8.290 nan 0.000 0.557 227 A N 0.087 122.875 122.820 -0.053 0.000 2.363 227 A HA 0.639 4.959 4.320 -0.000 0.000 0.296 227 A C 0.518 178.098 177.584 -0.007 0.000 1.237 227 A CA -0.417 51.608 52.037 -0.022 0.000 0.773 227 A CB 1.081 20.076 19.000 -0.009 0.000 1.153 227 A HN 0.088 nan 8.150 nan 0.000 0.473 228 S N 1.474 117.172 115.700 -0.003 0.000 2.871 228 S HA -0.015 4.454 4.470 -0.000 0.000 0.254 228 S C 1.081 175.695 174.600 0.024 0.000 1.088 228 S CA 0.137 58.346 58.200 0.014 0.000 1.166 228 S CB -0.258 62.951 63.200 0.015 0.000 0.826 228 S HN 0.801 nan 8.310 nan 0.000 0.471 229 D N 1.991 122.398 120.400 0.011 0.000 2.269 229 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 229 D C 0.924 177.155 176.300 -0.115 0.000 0.963 229 D CA 0.903 54.897 54.000 -0.010 0.000 0.864 229 D CB 0.405 41.199 40.800 -0.010 0.000 0.936 229 D HN 0.257 nan 8.370 nan 0.000 0.505 230 R N -0.499 119.884 120.500 -0.195 0.000 2.960 230 R HA 0.369 4.709 4.340 -0.000 0.000 0.249 230 R C -0.872 175.139 176.300 -0.481 0.000 1.192 230 R CA -0.777 54.893 56.100 -0.717 0.000 1.035 230 R CB 0.559 30.454 30.300 -0.675 0.000 1.234 230 R HN -0.013 nan 8.270 nan 0.000 0.493 231 Y N -1.674 118.668 120.300 0.071 0.000 2.327 231 Y HA 0.820 5.370 4.550 -0.000 0.000 0.325 231 Y C -0.338 175.643 175.900 0.135 0.000 0.999 231 Y CA -1.042 57.119 58.100 0.101 0.000 1.195 231 Y CB 1.444 39.933 38.460 0.048 0.000 1.132 231 Y HN 0.856 nan 8.280 nan 0.000 0.455 232 A N 0.000 123.020 122.820 0.333 0.000 2.254 232 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 232 A CA 0.000 52.269 52.037 0.386 0.000 0.836 232 A CB 0.000 19.287 19.000 0.478 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486