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 1w45_1_A DATA FIRST_RESID 8 DATA SEQUENCE IEQEGVTVAS SSHFNPDPDA ETLYKAMKGI GTNEQAIIDV LTKRSNTQRQ DATA SEQUENCE QIAKSFKAQF GKDLTETLKS ELSGKFERLI VALMYPPYRY EAKELHDAMK DATA SEQUENCE GLGTKEGVII EILASRTKNQ LREIMKAYEE DYGSSLEEDI QADTSGYLER DATA SEQUENCE ILVcLLQGSR DDVSSFVDPA LALQDAQDLY AAGEKIRGTD EMKFITILcT DATA SEQUENCE RSATHLLRVF EEYEKIANKS IEDSIKSETH GSLEEAMLTV VKCTQNLHSY DATA SEQUENCE FAERLYYAMK GAGTRDGTLI RNIVSRSEID LNLIKCHFKK MYGKTLSSMI DATA SEQUENCE MEDTSGDYKN ALLSLVGSDP 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.069 176.117 -0.080 0.000 1.063 8 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 8 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 9 E N 3.005 123.161 120.200 -0.073 0.000 2.674 9 E HA 0.344 4.867 4.350 0.289 0.000 0.240 9 E C 0.134 176.689 176.600 -0.076 0.000 1.213 9 E CA 0.141 56.501 56.400 -0.067 0.000 1.357 9 E CB 0.605 30.282 29.700 -0.039 0.000 1.467 9 E HN 0.583 nan 8.360 nan 0.000 0.448 10 Q N 1.514 121.249 119.800 -0.108 0.000 2.023 10 Q HA 0.097 4.611 4.340 0.289 0.000 0.221 10 Q C -1.148 174.790 176.000 -0.104 0.000 0.806 10 Q CA 0.050 55.790 55.803 -0.105 0.000 1.052 10 Q CB 1.025 29.669 28.738 -0.156 0.000 1.229 10 Q HN 0.348 nan 8.270 nan 0.000 0.440 11 E N -0.928 119.206 120.200 -0.111 0.000 2.349 11 E HA 0.408 4.932 4.350 0.289 0.000 0.290 11 E C -0.057 176.478 176.600 -0.109 0.000 0.901 11 E CA -0.569 55.757 56.400 -0.124 0.000 0.800 11 E CB 1.376 30.966 29.700 -0.183 0.000 1.303 11 E HN 0.198 nan 8.360 nan 0.000 0.397 12 G N 1.585 110.327 108.800 -0.096 0.000 2.171 12 G HA2 -0.268 3.866 3.960 0.289 0.000 0.238 12 G HA3 -0.268 3.866 3.960 0.289 0.000 0.238 12 G C 0.238 175.091 174.900 -0.078 0.000 1.039 12 G CA 0.022 45.071 45.100 -0.085 0.000 0.759 12 G HN 0.541 nan 8.290 nan 0.000 0.501 13 V N 0.104 119.973 119.914 -0.075 0.000 3.209 13 V HA 0.261 4.555 4.120 0.289 0.000 0.305 13 V C 2.110 178.165 176.094 -0.066 0.000 1.127 13 V CA 1.626 63.881 62.300 -0.074 0.000 1.235 13 V CB 0.493 32.277 31.823 -0.064 0.000 0.987 13 V HN 0.645 nan 8.190 nan 0.000 0.499 14 T N 4.498 119.010 114.554 -0.070 0.000 2.456 14 T HA -0.106 4.418 4.350 0.289 0.000 0.235 14 T C 1.165 175.840 174.700 -0.042 0.000 1.299 14 T CA 1.956 64.023 62.100 -0.055 0.000 1.429 14 T CB -0.206 68.626 68.868 -0.060 0.000 0.916 14 T HN 0.683 nan 8.240 nan 0.000 0.387 15 V N -1.272 118.620 119.914 -0.037 0.000 3.229 15 V HA 0.635 4.929 4.120 0.289 0.000 0.239 15 V C 0.616 176.692 176.094 -0.030 0.000 1.390 15 V CA 0.057 62.339 62.300 -0.030 0.000 1.231 15 V CB -0.316 31.494 31.823 -0.021 0.000 1.025 15 V HN 0.682 nan 8.190 nan 0.000 0.461 16 A N 0.071 122.871 122.820 -0.033 0.000 2.389 16 A HA 0.825 5.318 4.320 0.289 0.000 0.293 16 A C 0.094 177.651 177.584 -0.045 0.000 1.186 16 A CA -0.276 51.742 52.037 -0.032 0.000 0.828 16 A CB 1.206 20.191 19.000 -0.025 0.000 1.369 16 A HN 0.140 nan 8.150 nan 0.000 0.446 17 S N -0.095 115.579 115.700 -0.043 0.000 2.596 17 S HA 0.527 5.171 4.470 0.289 0.000 0.260 17 S C 0.386 174.941 174.600 -0.075 0.000 1.336 17 S CA -0.192 57.974 58.200 -0.056 0.000 0.993 17 S CB 0.601 63.776 63.200 -0.042 0.000 0.923 17 S HN 0.758 nan 8.310 nan 0.000 0.567 18 S N 0.152 115.794 115.700 -0.097 0.000 2.810 18 S HA 0.890 5.534 4.470 0.289 0.000 0.315 18 S C -0.129 174.376 174.600 -0.159 0.000 1.138 18 S CA -0.714 57.406 58.200 -0.133 0.000 0.889 18 S CB 1.735 64.834 63.200 -0.169 0.000 1.236 18 S HN 0.905 nan 8.310 nan 0.000 0.548 19 S N -0.470 115.100 115.700 -0.215 0.000 2.930 19 S HA 0.411 5.055 4.470 0.289 0.000 0.306 19 S C -1.386 173.087 174.600 -0.212 0.000 1.238 19 S CA -0.874 57.147 58.200 -0.298 0.000 1.000 19 S CB -0.861 61.995 63.200 -0.573 0.000 1.342 19 S HN 0.970 nan 8.310 nan 0.000 0.575 20 H N 0.709 119.834 119.070 0.091 0.000 3.199 20 H HA 0.351 5.082 4.556 0.291 0.000 0.267 20 H C -0.832 174.624 175.328 0.213 0.000 0.848 20 H CA 0.620 56.740 56.048 0.120 0.000 1.426 20 H CB -0.923 28.883 29.762 0.073 0.000 1.350 20 H HN 0.628 nan 8.280 nan 0.000 0.527 21 F N 2.989 123.012 119.950 0.122 0.000 2.653 21 F HA 0.287 4.990 4.527 0.292 0.000 0.327 21 F C -0.921 174.911 175.800 0.054 0.000 1.195 21 F CA -1.116 56.930 58.000 0.076 0.000 0.993 21 F CB 1.433 40.456 39.000 0.037 0.000 1.259 21 F HN 0.776 nan 8.300 nan 0.000 0.478 22 N N 7.813 126.215 118.700 -0.497 0.000 2.401 22 N HA 0.269 5.183 4.740 0.289 0.000 0.255 22 N C -1.808 173.104 175.510 -0.998 0.000 1.110 22 N CA -1.504 51.227 53.050 -0.531 0.000 0.949 22 N CB 1.136 39.456 38.487 -0.278 0.000 1.110 22 N HN 0.334 nan 8.380 nan 0.000 0.490 23 P HA -0.006 nan 4.420 nan 0.000 0.231 23 P C 0.039 177.231 177.300 -0.179 0.000 1.168 23 P CA 0.590 63.404 63.100 -0.477 0.000 0.779 23 P CB 0.439 32.095 31.700 -0.073 0.000 0.844 24 D N 0.846 121.147 120.400 -0.166 0.000 2.097 24 D HA -0.101 4.712 4.640 0.289 0.000 0.195 24 D C -0.643 175.651 176.300 -0.009 0.000 0.989 24 D CA 1.533 55.491 54.000 -0.071 0.000 0.827 24 D CB -1.870 38.875 40.800 -0.093 0.000 0.966 24 D HN 0.264 nan 8.370 nan 0.000 0.456 25 P HA -0.094 nan 4.420 nan 0.000 0.215 25 P C 1.017 178.368 177.300 0.085 0.000 1.153 25 P CA 1.213 64.329 63.100 0.026 0.000 0.853 25 P CB 0.062 31.759 31.700 -0.004 0.000 0.788 26 D N -0.605 119.846 120.400 0.085 0.000 2.117 26 D HA -0.119 4.694 4.640 0.289 0.000 0.197 26 D C 1.995 178.410 176.300 0.193 0.000 0.987 26 D CA 1.578 55.664 54.000 0.142 0.000 0.829 26 D CB -0.764 40.150 40.800 0.190 0.000 0.961 26 D HN 0.067 nan 8.370 nan 0.000 0.460 27 A N 0.657 123.615 122.820 0.229 0.000 2.015 27 A HA -0.176 4.317 4.320 0.289 0.000 0.219 27 A C 2.080 179.973 177.584 0.516 0.000 1.163 27 A CA 1.265 53.544 52.037 0.403 0.000 0.646 27 A CB -0.371 18.860 19.000 0.386 0.000 0.806 27 A HN 0.176 nan 8.150 nan 0.000 0.448 28 E N -0.866 119.552 120.200 0.363 0.000 2.112 28 E HA -0.102 4.422 4.350 0.289 0.000 0.190 28 E C 1.843 178.612 176.600 0.282 0.000 0.979 28 E CA 1.316 57.940 56.400 0.374 0.000 0.814 28 E CB 0.013 29.870 29.700 0.262 0.000 0.762 28 E HN 0.579 nan 8.360 nan 0.000 0.460 29 T N 1.620 116.297 114.554 0.206 0.000 2.777 29 T HA -0.097 4.427 4.350 0.289 0.000 0.266 29 T C 1.936 176.717 174.700 0.135 0.000 1.040 29 T CA 0.700 62.887 62.100 0.144 0.000 1.141 29 T CB -0.137 68.797 68.868 0.110 0.000 0.868 29 T HN 0.139 nan 8.240 nan 0.000 0.444 30 L N -0.224 121.098 121.223 0.166 0.000 2.042 30 L HA -0.151 4.363 4.340 0.289 0.000 0.210 30 L C 2.382 179.352 176.870 0.167 0.000 1.076 30 L CA 1.723 56.638 54.840 0.124 0.000 0.749 30 L CB -0.634 41.459 42.059 0.056 0.000 0.893 30 L HN 0.296 nan 8.230 nan 0.000 0.432 31 Y N 1.178 121.545 120.300 0.111 0.000 2.097 31 Y HA -0.284 4.439 4.550 0.289 0.000 0.282 31 Y C 2.654 178.482 175.900 -0.120 0.000 1.152 31 Y CA 1.665 59.687 58.100 -0.129 0.000 1.136 31 Y CB -0.178 37.823 38.460 -0.765 0.000 0.975 31 Y HN -0.031 nan 8.280 nan 0.000 0.498 32 K N -0.161 120.213 120.400 -0.043 0.000 2.113 32 K HA -0.211 4.283 4.320 0.289 0.000 0.208 32 K C 2.244 178.778 176.600 -0.111 0.000 1.047 32 K CA 1.203 57.430 56.287 -0.099 0.000 0.928 32 K CB -0.409 32.109 32.500 0.031 0.000 0.716 32 K HN 0.454 nan 8.250 nan 0.000 0.446 33 A N 0.611 123.401 122.820 -0.050 0.000 1.968 33 A HA -0.075 4.419 4.320 0.289 0.000 0.217 33 A C 1.930 179.480 177.584 -0.057 0.000 1.169 33 A CA 1.264 53.282 52.037 -0.031 0.000 0.638 33 A CB -0.175 18.831 19.000 0.010 0.000 0.812 33 A HN 0.194 nan 8.150 nan 0.000 0.446 34 M N -1.362 118.181 119.600 -0.096 0.000 2.461 34 M HA 0.141 4.794 4.480 0.289 0.000 0.255 34 M C 0.659 176.858 176.300 -0.169 0.000 1.137 34 M CA 0.056 55.300 55.300 -0.092 0.000 1.086 34 M CB 0.219 32.794 32.600 -0.043 0.000 1.356 34 M HN 0.130 nan 8.290 nan 0.000 0.487 35 K N 1.921 122.123 120.400 -0.330 0.000 2.484 35 K HA 0.224 4.718 4.320 0.289 0.000 0.280 35 K C 0.622 177.099 176.600 -0.206 0.000 1.013 35 K CA 1.030 57.078 56.287 -0.399 0.000 1.029 35 K CB 0.178 32.279 32.500 -0.665 0.000 0.902 35 K HN 0.352 nan 8.250 nan 0.000 0.481 36 G N 3.310 112.022 108.800 -0.147 0.000 2.499 36 G HA2 -0.260 3.874 3.960 0.289 0.000 0.232 36 G HA3 -0.260 3.874 3.960 0.289 0.000 0.232 36 G C -0.735 174.130 174.900 -0.058 0.000 1.251 36 G CA -0.314 44.734 45.100 -0.088 0.000 0.917 36 G HN 0.580 nan 8.290 nan 0.000 0.580 37 I N 2.865 123.408 120.570 -0.044 0.000 2.315 37 I HA 0.584 4.927 4.170 0.289 0.000 0.291 37 I C 0.973 177.074 176.117 -0.027 0.000 1.006 37 I CA 1.207 62.489 61.300 -0.029 0.000 1.265 37 I CB 0.772 38.759 38.000 -0.021 0.000 1.387 37 I HN 2.199 nan 8.210 nan 0.000 0.475 38 G N 3.738 112.525 108.800 -0.021 0.000 2.721 38 G HA2 -0.089 4.044 3.960 0.289 0.000 0.686 38 G HA3 -0.089 4.044 3.960 0.289 0.000 0.686 38 G C -0.534 174.354 174.900 -0.020 0.000 1.236 38 G CA -0.926 44.164 45.100 -0.016 0.000 0.786 38 G HN 0.594 nan 8.290 nan 0.000 0.616 39 T N 1.456 116.006 114.554 -0.007 0.000 2.848 39 T HA 0.496 5.020 4.350 0.289 0.000 0.285 39 T C 0.126 174.831 174.700 0.008 0.000 0.995 39 T CA -0.656 61.445 62.100 0.002 0.000 0.970 39 T CB 1.539 70.423 68.868 0.028 0.000 0.976 39 T HN 0.761 nan 8.240 nan 0.000 0.441 40 N N 2.285 120.989 118.700 0.007 0.000 2.602 40 N HA 0.132 5.046 4.740 0.289 0.000 0.238 40 N C 0.789 176.322 175.510 0.038 0.000 1.084 40 N CA -0.285 52.772 53.050 0.011 0.000 0.952 40 N CB 0.879 39.369 38.487 0.005 0.000 1.244 40 N HN 0.489 nan 8.380 nan 0.000 0.512 41 E N 1.170 121.391 120.200 0.036 0.000 2.153 41 E HA -0.135 4.388 4.350 0.289 0.000 0.194 41 E C 1.244 177.882 176.600 0.064 0.000 0.988 41 E CA 1.064 57.508 56.400 0.074 0.000 0.811 41 E CB 0.186 29.834 29.700 -0.087 0.000 0.746 41 E HN 0.544 nan 8.360 nan 0.000 0.466 42 Q N -0.162 119.645 119.800 0.012 0.000 2.079 42 Q HA -0.045 4.469 4.340 0.289 0.000 0.200 42 Q C 2.178 178.201 176.000 0.038 0.000 0.974 42 Q CA 1.474 57.284 55.803 0.012 0.000 0.840 42 Q CB -0.378 28.357 28.738 -0.005 0.000 0.898 42 Q HN 0.331 nan 8.270 nan 0.000 0.430 43 A N 0.534 123.379 122.820 0.041 0.000 1.902 43 A HA -0.154 4.339 4.320 0.289 0.000 0.217 43 A C 2.177 179.797 177.584 0.061 0.000 1.181 43 A CA 1.182 53.247 52.037 0.046 0.000 0.623 43 A CB -0.657 18.368 19.000 0.041 0.000 0.818 43 A HN 0.344 nan 8.150 nan 0.000 0.443 44 I N -0.360 120.258 120.570 0.081 0.000 2.179 44 I HA -0.269 4.075 4.170 0.289 0.000 0.242 44 I C 2.294 178.469 176.117 0.096 0.000 1.088 44 I CA 1.360 62.712 61.300 0.086 0.000 1.357 44 I CB -0.345 37.729 38.000 0.124 0.000 1.051 44 I HN 0.302 nan 8.210 nan 0.000 0.409 45 I N 0.702 121.357 120.570 0.140 0.000 2.163 45 I HA -0.319 4.025 4.170 0.289 0.000 0.243 45 I C 1.963 178.116 176.117 0.060 0.000 1.085 45 I CA 1.471 62.841 61.300 0.118 0.000 1.347 45 I CB -0.494 37.574 38.000 0.113 0.000 1.044 45 I HN 0.243 nan 8.210 nan 0.000 0.408 46 D N 0.142 120.572 120.400 0.049 0.000 2.219 46 D HA -0.092 4.721 4.640 0.289 0.000 0.205 46 D C 2.268 178.591 176.300 0.039 0.000 0.970 46 D CA 0.970 54.992 54.000 0.036 0.000 0.851 46 D CB -0.057 40.763 40.800 0.034 0.000 0.943 46 D HN 0.191 nan 8.370 nan 0.000 0.488 47 V N 0.485 120.427 119.914 0.046 0.000 2.300 47 V HA -0.125 4.169 4.120 0.289 0.000 0.241 47 V C 2.304 178.414 176.094 0.027 0.000 1.034 47 V CA 0.736 63.066 62.300 0.051 0.000 1.021 47 V CB -0.241 31.621 31.823 0.065 0.000 0.662 47 V HN 0.095 nan 8.190 nan 0.000 0.458 48 L N 1.013 122.244 121.223 0.014 0.000 2.093 48 L HA -0.094 4.420 4.340 0.289 0.000 0.208 48 L C 2.594 179.449 176.870 -0.025 0.000 1.085 48 L CA 2.567 57.398 54.840 -0.015 0.000 0.755 48 L CB -1.361 40.677 42.059 -0.035 0.000 0.904 48 L HN 0.638 nan 8.230 nan 0.000 0.435 49 T N -4.616 109.932 114.554 -0.009 0.000 3.148 49 T HA 0.018 4.542 4.350 0.289 0.000 0.253 49 T C 1.194 175.878 174.700 -0.026 0.000 1.134 49 T CA 0.270 62.358 62.100 -0.020 0.000 1.051 49 T CB -0.045 68.819 68.868 -0.005 0.000 0.959 49 T HN 0.116 nan 8.240 nan 0.000 0.525 50 K N 0.500 120.887 120.400 -0.021 0.000 2.501 50 K HA 0.303 4.797 4.320 0.289 0.000 0.204 50 K C -0.037 176.536 176.600 -0.045 0.000 1.067 50 K CA -0.285 55.988 56.287 -0.025 0.000 1.060 50 K CB 0.966 33.464 32.500 -0.003 0.000 0.873 50 K HN 0.187 nan 8.250 nan 0.000 0.540 51 R N 0.927 121.388 120.500 -0.065 0.000 2.803 51 R HA 0.303 4.816 4.340 0.289 0.000 0.276 51 R C 0.297 176.517 176.300 -0.134 0.000 0.978 51 R CA -0.546 55.479 56.100 -0.125 0.000 0.939 51 R CB 1.504 31.733 30.300 -0.118 0.000 1.179 51 R HN 0.083 nan 8.270 nan 0.000 0.472 52 S N 0.319 115.912 115.700 -0.179 0.000 2.600 52 S HA 0.032 4.675 4.470 0.289 0.000 0.265 52 S C 1.136 175.657 174.600 -0.132 0.000 1.325 52 S CA -0.438 57.673 58.200 -0.147 0.000 1.002 52 S CB 0.916 64.022 63.200 -0.158 0.000 0.921 52 S HN 0.634 nan 8.310 nan 0.000 0.554 53 N N 1.139 119.773 118.700 -0.111 0.000 2.036 53 N HA -0.165 4.748 4.740 0.289 0.000 0.195 53 N C 1.543 177.001 175.510 -0.088 0.000 1.037 53 N CA 2.291 55.282 53.050 -0.099 0.000 0.855 53 N CB -1.194 37.233 38.487 -0.099 0.000 1.033 53 N HN 0.789 nan 8.380 nan 0.000 0.423 54 T N 1.706 116.206 114.554 -0.089 0.000 2.635 54 T HA -0.171 4.353 4.350 0.289 0.000 0.267 54 T C 1.958 176.614 174.700 -0.074 0.000 1.040 54 T CA 1.424 63.482 62.100 -0.070 0.000 1.156 54 T CB -0.311 68.516 68.868 -0.069 0.000 0.863 54 T HN 0.417 nan 8.240 nan 0.000 0.430 55 Q N 0.394 120.094 119.800 -0.166 0.000 2.096 55 Q HA -0.107 4.406 4.340 0.289 0.000 0.204 55 Q C 2.638 178.611 176.000 -0.045 0.000 0.982 55 Q CA 1.303 56.952 55.803 -0.256 0.000 0.850 55 Q CB -0.204 28.155 28.738 -0.630 0.000 0.901 55 Q HN 0.485 nan 8.270 nan 0.000 0.422 56 R N 0.130 120.593 120.500 -0.062 0.000 2.115 56 R HA -0.111 4.403 4.340 0.289 0.000 0.230 56 R C 2.232 178.533 176.300 0.003 0.000 1.111 56 R CA 0.837 56.927 56.100 -0.017 0.000 0.976 56 R CB -0.047 30.221 30.300 -0.055 0.000 0.870 56 R HN 0.261 nan 8.270 nan 0.000 0.445 57 Q N 0.459 120.254 119.800 -0.009 0.000 2.119 57 Q HA -0.124 4.390 4.340 0.289 0.000 0.201 57 Q C 2.039 178.064 176.000 0.041 0.000 0.972 57 Q CA 1.268 57.071 55.803 -0.001 0.000 0.847 57 Q CB -0.031 28.700 28.738 -0.012 0.000 0.903 57 Q HN 0.330 nan 8.270 nan 0.000 0.433 58 Q N 0.069 119.918 119.800 0.083 0.000 2.172 58 Q HA 0.042 4.555 4.340 0.289 0.000 0.200 58 Q C 2.243 178.335 176.000 0.153 0.000 0.964 58 Q CA 0.639 56.521 55.803 0.131 0.000 0.855 58 Q CB -0.148 28.714 28.738 0.207 0.000 0.918 58 Q HN 0.438 nan 8.270 nan 0.000 0.444 59 I N 0.717 121.396 120.570 0.181 0.000 2.286 59 I HA -0.242 4.101 4.170 0.289 0.000 0.248 59 I C 2.252 178.465 176.117 0.160 0.000 1.115 59 I CA 0.917 62.324 61.300 0.179 0.000 1.392 59 I CB -0.389 37.716 38.000 0.175 0.000 1.065 59 I HN 0.058 nan 8.210 nan 0.000 0.418 60 A N 1.013 123.892 122.820 0.099 0.000 1.883 60 A HA -0.252 4.242 4.320 0.289 0.000 0.217 60 A C 2.316 179.995 177.584 0.160 0.000 1.186 60 A CA 1.830 53.926 52.037 0.098 0.000 0.624 60 A CB -0.471 18.540 19.000 0.018 0.000 0.822 60 A HN 0.284 nan 8.150 nan 0.000 0.444 61 K N -0.428 120.034 120.400 0.104 0.000 2.009 61 K HA -0.136 4.357 4.320 0.289 0.000 0.210 61 K C 2.546 179.188 176.600 0.070 0.000 1.049 61 K CA 1.554 57.886 56.287 0.076 0.000 0.929 61 K CB -0.288 32.240 32.500 0.046 0.000 0.714 61 K HN 0.475 nan 8.250 nan 0.000 0.440 62 S N 0.408 116.154 115.700 0.075 0.000 2.353 62 S HA -0.218 4.426 4.470 0.289 0.000 0.222 62 S C 1.832 176.454 174.600 0.036 0.000 1.035 62 S CA 1.341 59.555 58.200 0.023 0.000 1.025 62 S CB -0.460 62.756 63.200 0.027 0.000 0.902 62 S HN 0.345 nan 8.310 nan 0.000 0.440 63 F N 2.089 122.067 119.950 0.047 0.000 2.091 63 F HA -0.143 4.559 4.527 0.292 0.000 0.299 63 F C 2.392 178.267 175.800 0.125 0.000 1.103 63 F CA 2.361 60.463 58.000 0.169 0.000 1.228 63 F CB -0.412 38.704 39.000 0.194 0.000 0.984 63 F HN 0.225 nan 8.300 nan 0.000 0.477 64 K N -0.055 120.475 120.400 0.217 0.000 2.057 64 K HA -0.154 4.340 4.320 0.289 0.000 0.207 64 K C 2.178 178.737 176.600 -0.069 0.000 1.049 64 K CA 1.277 57.619 56.287 0.091 0.000 0.931 64 K CB -0.410 32.155 32.500 0.108 0.000 0.714 64 K HN 0.327 nan 8.250 nan 0.000 0.440 65 A N 0.659 123.415 122.820 -0.106 0.000 1.929 65 A HA -0.136 4.357 4.320 0.289 0.000 0.216 65 A C 1.947 179.343 177.584 -0.313 0.000 1.176 65 A CA 1.146 53.085 52.037 -0.164 0.000 0.628 65 A CB -0.334 18.589 19.000 -0.129 0.000 0.816 65 A HN 0.405 nan 8.150 nan 0.000 0.444 66 Q N -2.044 117.442 119.800 -0.524 0.000 2.172 66 Q HA -0.041 4.473 4.340 0.289 0.000 0.200 66 Q C 0.506 175.809 176.000 -1.163 0.000 0.964 66 Q CA 1.221 56.441 55.803 -0.971 0.000 0.855 66 Q CB 0.004 27.872 28.738 -1.450 0.000 0.918 66 Q HN 0.774 nan 8.270 nan 0.000 0.444 67 F N -2.612 117.089 119.950 -0.416 0.000 2.856 67 F HA 0.348 5.048 4.527 0.289 0.000 0.338 67 F C 1.190 176.830 175.800 -0.268 0.000 1.100 67 F CA 0.289 58.023 58.000 -0.444 0.000 1.150 67 F CB 0.973 39.536 39.000 -0.729 0.000 1.101 67 F HN 0.046 nan 8.300 nan 0.000 0.548 68 G N 0.874 109.627 108.800 -0.079 0.000 2.179 68 G HA2 -0.281 3.853 3.960 0.289 0.000 0.260 68 G HA3 -0.281 3.853 3.960 0.289 0.000 0.260 68 G C 0.336 175.258 174.900 0.036 0.000 0.977 68 G CA 0.092 45.180 45.100 -0.019 0.000 0.641 68 G HN 0.340 nan 8.290 nan 0.000 0.533 69 K N 0.275 120.719 120.400 0.072 0.000 2.259 69 K HA 0.455 4.948 4.320 0.289 0.000 0.249 69 K C -1.042 175.743 176.600 0.308 0.000 0.942 69 K CA -0.845 55.545 56.287 0.172 0.000 0.816 69 K CB 1.775 34.403 32.500 0.212 0.000 1.155 69 K HN 0.141 nan 8.250 nan 0.000 0.428 70 D N 2.510 123.047 120.400 0.228 0.000 2.382 70 D HA -0.029 4.784 4.640 0.289 0.000 0.259 70 D C 1.185 177.598 176.300 0.189 0.000 1.224 70 D CA 0.013 54.132 54.000 0.197 0.000 0.894 70 D CB 0.657 41.509 40.800 0.087 0.000 1.127 70 D HN 0.407 nan 8.370 nan 0.000 0.487 71 L N 3.379 124.676 121.223 0.122 0.000 2.021 71 L HA -0.249 4.264 4.340 0.289 0.000 0.215 71 L C 1.712 178.459 176.870 -0.205 0.000 1.074 71 L CA 1.640 56.294 54.840 -0.309 0.000 0.760 71 L CB -0.463 41.328 42.059 -0.447 0.000 0.889 71 L HN 0.577 nan 8.230 nan 0.000 0.433 72 T N -0.710 113.772 114.554 -0.120 0.000 2.746 72 T HA -0.155 4.369 4.350 0.289 0.000 0.267 72 T C 1.698 176.364 174.700 -0.056 0.000 1.039 72 T CA 1.233 63.271 62.100 -0.103 0.000 1.142 72 T CB -0.096 68.702 68.868 -0.118 0.000 0.866 72 T HN 0.367 nan 8.240 nan 0.000 0.444 73 E N 0.944 121.133 120.200 -0.019 0.000 2.106 73 E HA -0.055 4.468 4.350 0.289 0.000 0.192 73 E C 2.491 179.099 176.600 0.014 0.000 0.984 73 E CA 1.090 57.496 56.400 0.010 0.000 0.806 73 E CB -0.619 29.101 29.700 0.033 0.000 0.750 73 E HN 0.471 nan 8.360 nan 0.000 0.458 74 T N 1.968 116.536 114.554 0.023 0.000 2.746 74 T HA -0.110 4.414 4.350 0.289 0.000 0.267 74 T C 1.875 176.558 174.700 -0.029 0.000 1.039 74 T CA 0.588 62.705 62.100 0.028 0.000 1.142 74 T CB -0.112 68.810 68.868 0.089 0.000 0.866 74 T HN -0.021 nan 8.240 nan 0.000 0.444 75 L N 1.253 122.428 121.223 -0.080 0.000 1.994 75 L HA 0.005 4.518 4.340 0.289 0.000 0.208 75 L C 2.373 179.201 176.870 -0.070 0.000 1.071 75 L CA 1.682 56.461 54.840 -0.102 0.000 0.745 75 L CB -0.876 41.097 42.059 -0.143 0.000 0.892 75 L HN 0.190 nan 8.230 nan 0.000 0.431 76 K N -1.135 119.239 120.400 -0.044 0.000 2.152 76 K HA -0.169 4.324 4.320 0.289 0.000 0.206 76 K C 2.328 178.924 176.600 -0.007 0.000 1.048 76 K CA 1.538 57.813 56.287 -0.019 0.000 0.933 76 K CB -0.176 32.328 32.500 0.006 0.000 0.721 76 K HN 0.329 nan 8.250 nan 0.000 0.447 77 S N 0.591 116.290 115.700 -0.002 0.000 2.406 77 S HA -0.063 4.581 4.470 0.289 0.000 0.224 77 S C 1.714 176.318 174.600 0.007 0.000 1.030 77 S CA 0.774 58.979 58.200 0.009 0.000 0.958 77 S CB 0.091 63.302 63.200 0.019 0.000 0.811 77 S HN 0.155 nan 8.310 nan 0.000 0.489 78 E N 0.597 120.797 120.200 0.000 0.000 2.250 78 E HA 0.269 4.793 4.350 0.289 0.000 0.192 78 E C 0.412 177.028 176.600 0.026 0.000 0.986 78 E CA 0.267 56.672 56.400 0.009 0.000 0.849 78 E CB 0.056 29.758 29.700 0.003 0.000 0.797 78 E HN 0.557 nan 8.360 nan 0.000 0.482 79 L N 0.035 121.265 121.223 0.012 0.000 2.304 79 L HA 0.401 4.914 4.340 0.289 0.000 0.268 79 L C 0.229 177.123 176.870 0.040 0.000 1.010 79 L CA -0.770 54.097 54.840 0.045 0.000 0.813 79 L CB 1.808 43.837 42.059 -0.051 0.000 1.315 79 L HN -0.178 nan 8.230 nan 0.000 0.445 80 S N -1.059 114.695 115.700 0.090 0.000 2.618 80 S HA 0.907 5.551 4.470 0.289 0.000 0.277 80 S C -0.114 174.528 174.600 0.069 0.000 1.138 80 S CA -0.308 57.928 58.200 0.059 0.000 0.844 80 S CB 1.654 64.884 63.200 0.050 0.000 1.127 80 S HN 1.269 nan 8.310 nan 0.000 0.474 81 G N 1.867 110.678 108.800 0.018 0.000 2.645 81 G HA2 -0.247 3.887 3.960 0.289 0.000 0.246 81 G HA3 -0.247 3.887 3.960 0.289 0.000 0.246 81 G C 0.436 175.298 174.900 -0.064 0.000 1.322 81 G CA 0.212 45.300 45.100 -0.020 0.000 0.898 81 G HN 0.771 nan 8.290 nan 0.000 0.573 82 K N -0.731 119.553 120.400 -0.193 0.000 2.074 82 K HA -0.128 4.365 4.320 0.289 0.000 0.209 82 K C 2.231 178.749 176.600 -0.136 0.000 1.048 82 K CA 2.235 58.272 56.287 -0.418 0.000 0.926 82 K CB -0.581 31.167 32.500 -1.254 0.000 0.713 82 K HN 0.526 nan 8.250 nan 0.000 0.444 83 F N 3.103 122.998 119.950 -0.092 0.000 2.087 83 F HA -0.254 4.447 4.527 0.289 0.000 0.299 83 F C 2.424 178.259 175.800 0.060 0.000 1.100 83 F CA 1.770 59.833 58.000 0.105 0.000 1.226 83 F CB -0.338 38.714 39.000 0.087 0.000 0.983 83 F HN 0.154 nan 8.300 nan 0.000 0.479 84 E N 0.788 120.912 120.200 -0.128 0.000 2.038 84 E HA -0.239 4.284 4.350 0.289 0.000 0.195 84 E C 2.408 178.929 176.600 -0.131 0.000 1.000 84 E CA 1.659 57.936 56.400 -0.206 0.000 0.803 84 E CB -0.233 29.421 29.700 -0.077 0.000 0.750 84 E HN 0.477 nan 8.360 nan 0.000 0.448 85 R N 0.272 120.738 120.500 -0.057 0.000 2.105 85 R HA -0.176 4.338 4.340 0.289 0.000 0.239 85 R C 2.604 178.912 176.300 0.013 0.000 1.135 85 R CA 1.272 57.366 56.100 -0.010 0.000 0.967 85 R CB -0.665 29.630 30.300 -0.009 0.000 0.861 85 R HN 0.200 nan 8.270 nan 0.000 0.442 86 L N 1.157 122.397 121.223 0.028 0.000 2.005 86 L HA -0.092 4.422 4.340 0.289 0.000 0.207 86 L C 2.153 178.993 176.870 -0.050 0.000 1.072 86 L CA 1.617 56.493 54.840 0.060 0.000 0.744 86 L CB -0.324 41.870 42.059 0.224 0.000 0.895 86 L HN 0.015 nan 8.230 nan 0.000 0.433 87 I N -0.843 119.628 120.570 -0.166 0.000 2.226 87 I HA -0.223 4.121 4.170 0.289 0.000 0.245 87 I C 2.614 178.649 176.117 -0.136 0.000 1.100 87 I CA 1.193 62.365 61.300 -0.215 0.000 1.374 87 I CB -1.185 36.556 38.000 -0.433 0.000 1.057 87 I HN 0.131 nan 8.210 nan 0.000 0.413 88 V N 1.470 121.327 119.914 -0.095 0.000 2.343 88 V HA -0.274 4.020 4.120 0.289 0.000 0.247 88 V C 2.858 179.006 176.094 0.090 0.000 1.051 88 V CA 1.826 64.130 62.300 0.007 0.000 1.036 88 V CB -1.026 30.832 31.823 0.059 0.000 0.654 88 V HN 0.467 nan 8.190 nan 0.000 0.451 89 A N -0.399 122.439 122.820 0.030 0.000 1.948 89 A HA -0.222 4.272 4.320 0.289 0.000 0.220 89 A C 2.173 179.598 177.584 -0.266 0.000 1.177 89 A CA 1.960 53.930 52.037 -0.112 0.000 0.636 89 A CB -0.597 18.324 19.000 -0.131 0.000 0.815 89 A HN 0.537 nan 8.150 nan 0.000 0.449 90 L N -1.133 119.991 121.223 -0.164 0.000 2.275 90 L HA -0.133 4.380 4.340 0.289 0.000 0.215 90 L C 2.366 179.165 176.870 -0.119 0.000 1.119 90 L CA 0.611 55.352 54.840 -0.164 0.000 0.790 90 L CB -0.322 41.665 42.059 -0.120 0.000 0.919 90 L HN 0.361 nan 8.230 nan 0.000 0.443 91 M N -1.658 117.900 119.600 -0.069 0.000 2.514 91 M HA 0.014 4.667 4.480 0.289 0.000 0.258 91 M C 0.325 176.565 176.300 -0.100 0.000 1.119 91 M CA 0.463 55.709 55.300 -0.090 0.000 1.111 91 M CB -0.512 32.016 32.600 -0.119 0.000 1.390 91 M HN -0.020 nan 8.290 nan 0.000 0.475 92 Y N 1.694 121.932 120.300 -0.104 0.000 2.442 92 Y HA 0.109 4.840 4.550 0.302 0.000 0.330 92 Y C -1.713 174.155 175.900 -0.054 0.000 1.129 92 Y CA -1.794 56.286 58.100 -0.034 0.000 1.365 92 Y CB -0.178 38.325 38.460 0.071 0.000 1.233 92 Y HN 0.060 nan 8.280 nan 0.000 0.529 93 P HA -0.077 nan 4.420 nan 0.000 0.267 93 P C -1.889 175.428 177.300 0.028 0.000 1.201 93 P CA -0.862 62.255 63.100 0.029 0.000 0.775 93 P CB 0.238 31.962 31.700 0.040 0.000 0.854 94 P HA -0.202 nan 4.420 nan 0.000 0.218 94 P C 0.640 177.671 177.300 -0.449 0.000 1.150 94 P CA 2.039 64.905 63.100 -0.389 0.000 0.841 94 P CB -0.283 30.965 31.700 -0.753 0.000 0.784 95 Y N -1.123 119.272 120.300 0.157 0.000 2.535 95 Y HA 0.186 4.900 4.550 0.273 0.000 0.266 95 Y C 2.524 178.530 175.900 0.177 0.000 1.088 95 Y CA -0.048 58.141 58.100 0.148 0.000 1.285 95 Y CB -0.671 37.853 38.460 0.107 0.000 1.166 95 Y HN -0.177 nan 8.280 nan 0.000 0.525 96 R N -0.677 120.013 120.500 0.316 0.000 2.120 96 R HA -0.228 4.286 4.340 0.289 0.000 0.234 96 R C 1.778 178.276 176.300 0.328 0.000 1.123 96 R CA 1.721 58.019 56.100 0.330 0.000 0.975 96 R CB -0.915 29.599 30.300 0.357 0.000 0.866 96 R HN 0.343 nan 8.270 nan 0.000 0.446 97 Y N 2.648 123.045 120.300 0.162 0.000 2.070 97 Y HA -0.248 4.466 4.550 0.274 0.000 0.280 97 Y C 1.934 177.813 175.900 -0.035 0.000 1.148 97 Y CA 1.782 59.843 58.100 -0.066 0.000 1.125 97 Y CB -0.339 38.117 38.460 -0.007 0.000 0.975 97 Y HN -0.035 nan 8.280 nan 0.000 0.492 98 E N 0.115 120.258 120.200 -0.096 0.000 2.077 98 E HA -0.162 4.361 4.350 0.289 0.000 0.193 98 E C 2.388 178.979 176.600 -0.014 0.000 0.989 98 E CA 1.428 57.750 56.400 -0.130 0.000 0.800 98 E CB -0.619 29.119 29.700 0.062 0.000 0.746 98 E HN 0.539 nan 8.360 nan 0.000 0.452 99 A N 1.259 124.172 122.820 0.156 0.000 1.940 99 A HA -0.277 4.216 4.320 0.289 0.000 0.219 99 A C 2.085 179.882 177.584 0.355 0.000 1.176 99 A CA 1.737 53.992 52.037 0.362 0.000 0.631 99 A CB -0.429 18.847 19.000 0.459 0.000 0.814 99 A HN 0.052 nan 8.150 nan 0.000 0.446 100 K N -0.450 120.050 120.400 0.166 0.000 2.025 100 K HA -0.143 4.351 4.320 0.289 0.000 0.207 100 K C 1.813 178.366 176.600 -0.078 0.000 1.049 100 K CA 1.443 57.763 56.287 0.056 0.000 0.933 100 K CB -0.258 32.141 32.500 -0.169 0.000 0.714 100 K HN 0.420 nan 8.250 nan 0.000 0.438 101 E N 1.146 121.214 120.200 -0.218 0.000 2.085 101 E HA -0.186 4.338 4.350 0.289 0.000 0.194 101 E C 2.225 178.771 176.600 -0.089 0.000 0.994 101 E CA 0.886 57.162 56.400 -0.207 0.000 0.801 101 E CB -0.246 29.246 29.700 -0.347 0.000 0.743 101 E HN 0.332 nan 8.360 nan 0.000 0.453 102 L N 0.212 121.418 121.223 -0.028 0.000 2.017 102 L HA -0.192 4.322 4.340 0.289 0.000 0.208 102 L C 2.769 179.678 176.870 0.065 0.000 1.073 102 L CA 1.268 56.114 54.840 0.011 0.000 0.745 102 L CB -0.548 41.517 42.059 0.010 0.000 0.894 102 L HN 0.283 nan 8.230 nan 0.000 0.432 103 H N 0.122 119.215 119.070 0.037 0.000 2.319 103 H HA -0.218 4.509 4.556 0.285 0.000 0.297 103 H C 1.681 176.915 175.328 -0.156 0.000 1.097 103 H CA 2.096 58.066 56.048 -0.131 0.000 1.285 103 H CB 0.226 29.499 29.762 -0.816 0.000 1.368 103 H HN 0.345 nan 8.280 nan 0.000 0.495 104 D N 0.303 120.622 120.400 -0.134 0.000 2.144 104 D HA -0.090 4.724 4.640 0.289 0.000 0.199 104 D C 2.239 178.458 176.300 -0.135 0.000 0.984 104 D CA 1.059 54.974 54.000 -0.142 0.000 0.834 104 D CB -0.473 40.283 40.800 -0.074 0.000 0.955 104 D HN 0.472 nan 8.370 nan 0.000 0.465 105 A N 0.192 122.950 122.820 -0.104 0.000 1.978 105 A HA -0.159 4.335 4.320 0.289 0.000 0.220 105 A C 2.094 179.621 177.584 -0.096 0.000 1.170 105 A CA 1.431 53.419 52.037 -0.081 0.000 0.636 105 A CB -0.346 18.618 19.000 -0.060 0.000 0.810 105 A HN 0.226 nan 8.150 nan 0.000 0.448 106 M N -1.312 118.205 119.600 -0.137 0.000 2.421 106 M HA 0.063 4.717 4.480 0.289 0.000 0.258 106 M C 1.827 178.017 176.300 -0.183 0.000 1.122 106 M CA 0.883 56.104 55.300 -0.132 0.000 1.078 106 M CB 0.199 32.740 32.600 -0.098 0.000 1.380 106 M HN 0.547 nan 8.290 nan 0.000 0.499 107 K N 0.840 121.067 120.400 -0.289 0.000 2.217 107 K HA 0.119 4.612 4.320 0.289 0.000 0.202 107 K C 1.070 177.578 176.600 -0.153 0.000 1.051 107 K CA 1.102 57.205 56.287 -0.307 0.000 0.952 107 K CB -0.042 32.180 32.500 -0.463 0.000 0.736 107 K HN 0.184 nan 8.250 nan 0.000 0.453 108 G N 1.093 109.822 108.800 -0.118 0.000 2.641 108 G HA2 0.366 4.499 3.960 0.289 0.000 0.239 108 G HA3 0.366 4.499 3.960 0.289 0.000 0.239 108 G C -1.194 173.674 174.900 -0.054 0.000 1.402 108 G CA -0.831 44.226 45.100 -0.072 0.000 1.046 108 G HN 0.098 nan 8.290 nan 0.000 0.565 109 L N 1.521 122.720 121.223 -0.040 0.000 2.325 109 L HA 0.552 5.065 4.340 0.289 0.000 0.284 109 L C 0.874 177.726 176.870 -0.030 0.000 1.089 109 L CA 1.200 56.021 54.840 -0.030 0.000 0.836 109 L CB -0.100 41.946 42.059 -0.022 0.000 1.184 109 L HN 1.341 nan 8.230 nan 0.000 0.444 110 G N 2.871 111.653 108.800 -0.030 0.000 2.730 110 G HA2 -0.157 3.976 3.960 0.289 0.000 0.686 110 G HA3 -0.157 3.976 3.960 0.289 0.000 0.686 110 G C -0.419 174.459 174.900 -0.036 0.000 1.343 110 G CA -0.557 44.526 45.100 -0.028 0.000 0.826 110 G HN 0.620 nan 8.290 nan 0.000 0.582 111 T N 1.623 116.158 114.554 -0.032 0.000 2.795 111 T HA 0.491 5.014 4.350 0.289 0.000 0.282 111 T C 0.612 175.294 174.700 -0.030 0.000 0.980 111 T CA -0.414 61.664 62.100 -0.037 0.000 1.012 111 T CB 1.178 70.025 68.868 -0.034 0.000 0.936 111 T HN 0.565 nan 8.240 nan 0.000 0.457 112 K N 3.486 123.866 120.400 -0.033 0.000 2.127 112 K HA 0.100 4.593 4.320 0.289 0.000 0.261 112 K C 1.253 177.842 176.600 -0.019 0.000 1.129 112 K CA -0.183 56.090 56.287 -0.023 0.000 0.993 112 K CB 0.416 32.902 32.500 -0.024 0.000 1.410 112 K HN 0.649 nan 8.250 nan 0.000 0.380 113 E N 1.114 121.305 120.200 -0.015 0.000 2.106 113 E HA -0.168 4.355 4.350 0.289 0.000 0.192 113 E C 2.072 178.671 176.600 -0.003 0.000 0.984 113 E CA 1.048 57.439 56.400 -0.014 0.000 0.806 113 E CB -0.087 29.605 29.700 -0.014 0.000 0.750 113 E HN 0.715 nan 8.360 nan 0.000 0.458 114 G N 1.860 110.664 108.800 0.005 0.000 2.503 114 G HA2 -0.294 3.840 3.960 0.289 0.000 0.221 114 G HA3 -0.294 3.840 3.960 0.289 0.000 0.221 114 G C 1.791 176.713 174.900 0.037 0.000 1.131 114 G CA 1.205 46.319 45.100 0.023 0.000 0.756 114 G HN 0.178 nan 8.290 nan 0.000 0.572 115 V N 0.963 120.889 119.914 0.020 0.000 2.307 115 V HA -0.110 4.184 4.120 0.289 0.000 0.245 115 V C 2.778 178.883 176.094 0.017 0.000 1.045 115 V CA 1.570 63.882 62.300 0.020 0.000 1.024 115 V CB -0.367 31.451 31.823 -0.008 0.000 0.651 115 V HN 0.406 nan 8.190 nan 0.000 0.449 116 I N -0.353 120.216 120.570 -0.003 0.000 2.202 116 I HA -0.230 4.113 4.170 0.289 0.000 0.242 116 I C 2.313 178.430 176.117 -0.001 0.000 1.091 116 I CA 1.703 62.994 61.300 -0.015 0.000 1.368 116 I CB -0.362 37.618 38.000 -0.033 0.000 1.058 116 I HN 0.205 nan 8.210 nan 0.000 0.410 117 I N 0.727 121.301 120.570 0.006 0.000 2.127 117 I HA -0.350 3.994 4.170 0.289 0.000 0.241 117 I C 2.734 178.872 176.117 0.035 0.000 1.075 117 I CA 1.798 63.103 61.300 0.008 0.000 1.334 117 I CB -0.480 37.524 38.000 0.007 0.000 1.040 117 I HN 0.331 nan 8.210 nan 0.000 0.405 118 E N 1.452 121.709 120.200 0.096 0.000 2.070 118 E HA -0.256 4.267 4.350 0.289 0.000 0.197 118 E C 2.291 178.993 176.600 0.171 0.000 1.004 118 E CA 1.756 58.276 56.400 0.199 0.000 0.805 118 E CB -0.097 29.751 29.700 0.246 0.000 0.744 118 E HN 0.504 nan 8.360 nan 0.000 0.451 119 I N 0.200 120.839 120.570 0.115 0.000 2.193 119 I HA -0.239 4.104 4.170 0.289 0.000 0.240 119 I C 2.416 178.570 176.117 0.062 0.000 1.084 119 I CA 0.434 61.796 61.300 0.103 0.000 1.365 119 I CB -0.174 37.861 38.000 0.058 0.000 1.064 119 I HN 0.173 nan 8.210 nan 0.000 0.410 120 L N 0.809 122.044 121.223 0.020 0.000 2.083 120 L HA -0.166 4.347 4.340 0.289 0.000 0.209 120 L C 2.543 179.402 176.870 -0.018 0.000 1.083 120 L CA 2.064 56.901 54.840 -0.006 0.000 0.752 120 L CB -0.992 41.053 42.059 -0.025 0.000 0.899 120 L HN 0.211 nan 8.230 nan 0.000 0.433 121 A N -1.533 121.265 122.820 -0.037 0.000 1.970 121 A HA -0.084 4.409 4.320 0.289 0.000 0.216 121 A C 2.353 179.870 177.584 -0.113 0.000 1.170 121 A CA 1.274 53.255 52.037 -0.094 0.000 0.645 121 A CB -0.524 18.383 19.000 -0.155 0.000 0.816 121 A HN 0.489 nan 8.150 nan 0.000 0.447 122 S N -1.230 114.440 115.700 -0.050 0.000 2.528 122 S HA 0.229 4.873 4.470 0.289 0.000 0.219 122 S C 0.806 175.468 174.600 0.103 0.000 0.985 122 S CA -0.233 57.967 58.200 -0.000 0.000 0.914 122 S CB 0.016 63.322 63.200 0.177 0.000 0.776 122 S HN 0.310 nan 8.310 nan 0.000 0.526 123 R N 2.714 123.265 120.500 0.084 0.000 2.573 123 R HA 0.548 5.062 4.340 0.289 0.000 0.272 123 R C 0.496 176.823 176.300 0.045 0.000 1.009 123 R CA -0.236 55.921 56.100 0.095 0.000 1.059 123 R CB 0.780 31.138 30.300 0.097 0.000 1.112 123 R HN 0.425 nan 8.270 nan 0.000 0.517 124 T N -1.280 113.303 114.554 0.048 0.000 2.816 124 T HA 0.155 4.679 4.350 0.289 0.000 0.282 124 T C 1.168 175.864 174.700 -0.007 0.000 0.993 124 T CA -0.708 61.403 62.100 0.018 0.000 0.994 124 T CB 0.871 69.755 68.868 0.027 0.000 1.025 124 T HN 0.291 nan 8.240 nan 0.000 0.529 125 K N 0.832 121.220 120.400 -0.020 0.000 2.044 125 K HA -0.151 4.342 4.320 0.289 0.000 0.210 125 K C 1.859 178.431 176.600 -0.046 0.000 1.049 125 K CA 1.645 57.913 56.287 -0.033 0.000 0.927 125 K CB -0.678 31.800 32.500 -0.035 0.000 0.713 125 K HN 0.619 nan 8.250 nan 0.000 0.443 126 N N 1.014 119.685 118.700 -0.048 0.000 2.188 126 N HA -0.123 4.791 4.740 0.289 0.000 0.184 126 N C 1.921 177.340 175.510 -0.151 0.000 1.018 126 N CA 0.933 53.936 53.050 -0.079 0.000 0.858 126 N CB -0.107 38.347 38.487 -0.055 0.000 0.989 126 N HN 0.374 nan 8.380 nan 0.000 0.426 127 Q N 0.744 120.473 119.800 -0.119 0.000 2.050 127 Q HA -0.035 4.479 4.340 0.289 0.000 0.202 127 Q C 2.268 178.161 176.000 -0.178 0.000 0.980 127 Q CA 0.924 56.614 55.803 -0.187 0.000 0.840 127 Q CB -0.163 28.599 28.738 0.040 0.000 0.898 127 Q HN 0.318 nan 8.270 nan 0.000 0.424 128 L N 0.090 121.269 121.223 -0.073 0.000 2.042 128 L HA -0.239 4.274 4.340 0.289 0.000 0.210 128 L C 2.598 179.428 176.870 -0.067 0.000 1.076 128 L CA 1.120 55.932 54.840 -0.047 0.000 0.749 128 L CB -0.227 41.814 42.059 -0.031 0.000 0.893 128 L HN 0.140 nan 8.230 nan 0.000 0.432 129 R N -0.063 120.384 120.500 -0.088 0.000 2.096 129 R HA -0.192 4.322 4.340 0.289 0.000 0.240 129 R C 2.280 178.521 176.300 -0.098 0.000 1.139 129 R CA 1.437 57.489 56.100 -0.079 0.000 0.952 129 R CB -0.157 30.095 30.300 -0.080 0.000 0.854 129 R HN 0.245 nan 8.270 nan 0.000 0.436 130 E N 0.229 120.301 120.200 -0.212 0.000 2.031 130 E HA -0.170 4.353 4.350 0.289 0.000 0.193 130 E C 2.022 178.585 176.600 -0.061 0.000 0.994 130 E CA 1.168 57.415 56.400 -0.254 0.000 0.800 130 E CB -0.277 28.942 29.700 -0.802 0.000 0.752 130 E HN 0.300 nan 8.360 nan 0.000 0.447 131 I N 0.920 121.474 120.570 -0.027 0.000 2.118 131 I HA -0.308 4.036 4.170 0.289 0.000 0.241 131 I C 2.559 178.756 176.117 0.133 0.000 1.070 131 I CA 1.399 62.771 61.300 0.121 0.000 1.327 131 I CB -1.239 36.823 38.000 0.103 0.000 1.034 131 I HN 0.163 nan 8.210 nan 0.000 0.405 132 M N 0.165 119.803 119.600 0.064 0.000 2.106 132 M HA -0.256 4.398 4.480 0.289 0.000 0.259 132 M C 2.387 178.763 176.300 0.126 0.000 1.068 132 M CA 1.883 57.229 55.300 0.076 0.000 1.100 132 M CB -0.467 32.144 32.600 0.019 0.000 1.351 132 M HN 0.201 nan 8.290 nan 0.000 0.404 133 K N 0.360 120.809 120.400 0.081 0.000 2.103 133 K HA -0.076 4.417 4.320 0.289 0.000 0.204 133 K C 1.956 178.613 176.600 0.095 0.000 1.052 133 K CA 1.237 57.569 56.287 0.074 0.000 0.945 133 K CB -0.038 32.484 32.500 0.037 0.000 0.722 133 K HN 0.265 nan 8.250 nan 0.000 0.443 134 A N 0.349 123.245 122.820 0.125 0.000 1.933 134 A HA -0.194 4.300 4.320 0.289 0.000 0.218 134 A C 2.015 179.674 177.584 0.124 0.000 1.175 134 A CA 1.257 53.371 52.037 0.129 0.000 0.628 134 A CB -0.824 18.297 19.000 0.201 0.000 0.814 134 A HN 0.552 nan 8.150 nan 0.000 0.444 135 Y N 0.128 120.490 120.300 0.104 0.000 2.145 135 Y HA -0.205 4.516 4.550 0.286 0.000 0.286 135 Y C 2.451 178.423 175.900 0.120 0.000 1.145 135 Y CA 2.315 60.534 58.100 0.198 0.000 1.148 135 Y CB -0.150 38.428 38.460 0.195 0.000 0.981 135 Y HN 0.469 nan 8.280 nan 0.000 0.507 136 E N -0.125 120.202 120.200 0.211 0.000 2.077 136 E HA -0.228 4.295 4.350 0.289 0.000 0.193 136 E C 2.014 178.598 176.600 -0.026 0.000 0.989 136 E CA 1.527 57.995 56.400 0.112 0.000 0.800 136 E CB -0.051 29.721 29.700 0.119 0.000 0.746 136 E HN 0.587 nan 8.360 nan 0.000 0.452 137 E N -0.015 120.154 120.200 -0.053 0.000 2.150 137 E HA -0.163 4.361 4.350 0.289 0.000 0.193 137 E C 1.375 177.843 176.600 -0.220 0.000 0.985 137 E CA 1.151 57.491 56.400 -0.100 0.000 0.814 137 E CB 0.146 29.806 29.700 -0.065 0.000 0.752 137 E HN 0.257 nan 8.360 nan 0.000 0.466 138 D N -0.933 119.218 120.400 -0.415 0.000 2.301 138 D HA -0.046 4.767 4.640 0.289 0.000 0.206 138 D C 0.850 176.595 176.300 -0.925 0.000 0.979 138 D CA 0.882 54.431 54.000 -0.751 0.000 0.874 138 D CB 0.215 40.346 40.800 -1.116 0.000 0.968 138 D HN 0.262 nan 8.370 nan 0.000 0.510 139 Y N -0.847 119.240 120.300 -0.356 0.000 2.453 139 Y HA 0.372 5.093 4.550 0.285 0.000 0.247 139 Y C 1.944 177.699 175.900 -0.243 0.000 1.124 139 Y CA 0.116 57.937 58.100 -0.464 0.000 1.243 139 Y CB 0.950 38.839 38.460 -0.951 0.000 1.213 139 Y HN 0.023 nan 8.280 nan 0.000 0.523 140 G N 0.218 108.978 108.800 -0.066 0.000 2.454 140 G HA2 -0.327 3.807 3.960 0.289 0.000 0.225 140 G HA3 -0.327 3.807 3.960 0.289 0.000 0.225 140 G C 0.662 175.591 174.900 0.048 0.000 1.138 140 G CA 0.358 45.456 45.100 -0.003 0.000 0.667 140 G HN 0.547 nan 8.290 nan 0.000 0.512 141 S N -0.078 115.679 115.700 0.096 0.000 2.745 141 S HA 0.746 5.389 4.470 0.289 0.000 0.292 141 S C 0.263 175.016 174.600 0.255 0.000 1.133 141 S CA 0.748 59.042 58.200 0.156 0.000 0.998 141 S CB 1.861 65.165 63.200 0.173 0.000 1.087 141 S HN 1.753 nan 8.310 nan 0.000 0.551 142 S N 0.168 115.993 115.700 0.208 0.000 2.548 142 S HA 0.206 4.850 4.470 0.289 0.000 0.277 142 S C 0.827 175.534 174.600 0.179 0.000 1.315 142 S CA -0.800 57.515 58.200 0.192 0.000 1.050 142 S CB 0.398 63.656 63.200 0.096 0.000 0.918 142 S HN 0.799 nan 8.310 nan 0.000 0.497 143 L N 4.693 125.944 121.223 0.046 0.000 2.056 143 L HA 0.066 4.580 4.340 0.289 0.000 0.207 143 L C 2.366 179.128 176.870 -0.181 0.000 1.078 143 L CA 2.185 56.811 54.840 -0.356 0.000 0.749 143 L CB -0.987 40.720 42.059 -0.586 0.000 0.901 143 L HN 0.986 nan 8.230 nan 0.000 0.433 144 E N -0.472 119.678 120.200 -0.084 0.000 2.077 144 E HA -0.260 4.264 4.350 0.289 0.000 0.193 144 E C 1.962 178.544 176.600 -0.030 0.000 0.989 144 E CA 1.593 57.960 56.400 -0.054 0.000 0.800 144 E CB -0.061 29.621 29.700 -0.030 0.000 0.746 144 E HN 0.672 nan 8.360 nan 0.000 0.452 145 E N 0.280 120.480 120.200 -0.001 0.000 2.077 145 E HA -0.186 4.337 4.350 0.289 0.000 0.193 145 E C 1.849 178.458 176.600 0.015 0.000 0.989 145 E CA 1.261 57.669 56.400 0.014 0.000 0.800 145 E CB -0.020 29.702 29.700 0.037 0.000 0.746 145 E HN 0.274 nan 8.360 nan 0.000 0.452 146 D N 0.792 121.209 120.400 0.028 0.000 2.097 146 D HA -0.151 4.663 4.640 0.289 0.000 0.195 146 D C 1.947 178.239 176.300 -0.014 0.000 0.989 146 D CA 0.768 54.787 54.000 0.032 0.000 0.827 146 D CB -0.179 40.675 40.800 0.090 0.000 0.966 146 D HN 0.102 nan 8.370 nan 0.000 0.456 147 I N 0.966 121.507 120.570 -0.049 0.000 2.151 147 I HA -0.278 4.066 4.170 0.289 0.000 0.243 147 I C 2.299 178.395 176.117 -0.035 0.000 1.080 147 I CA 1.375 62.642 61.300 -0.055 0.000 1.339 147 I CB -0.939 37.018 38.000 -0.072 0.000 1.039 147 I HN 0.172 nan 8.210 nan 0.000 0.409 148 Q N 0.436 120.220 119.800 -0.027 0.000 2.050 148 Q HA -0.150 4.364 4.340 0.289 0.000 0.202 148 Q C 2.357 178.346 176.000 -0.018 0.000 0.980 148 Q CA 1.927 57.717 55.803 -0.021 0.000 0.840 148 Q CB -0.243 28.485 28.738 -0.015 0.000 0.898 148 Q HN 0.559 nan 8.270 nan 0.000 0.424 149 A N 0.487 123.300 122.820 -0.011 0.000 2.066 149 A HA -0.163 4.331 4.320 0.289 0.000 0.218 149 A C 1.412 178.988 177.584 -0.014 0.000 1.157 149 A CA 1.627 53.660 52.037 -0.008 0.000 0.670 149 A CB -0.061 18.940 19.000 0.003 0.000 0.804 149 A HN 0.257 nan 8.150 nan 0.000 0.453 150 D N -1.378 119.011 120.400 -0.018 0.000 2.392 150 D HA 0.073 4.886 4.640 0.289 0.000 0.206 150 D C 0.875 177.159 176.300 -0.027 0.000 1.046 150 D CA 1.202 55.188 54.000 -0.023 0.000 0.865 150 D CB 0.369 41.153 40.800 -0.028 0.000 0.969 150 D HN 0.470 nan 8.370 nan 0.000 0.509 151 T N -2.592 111.945 114.554 -0.029 0.000 2.910 151 T HA 0.768 5.291 4.350 0.289 0.000 0.287 151 T C -0.031 174.649 174.700 -0.033 0.000 1.050 151 T CA -0.476 61.606 62.100 -0.030 0.000 1.011 151 T CB 1.947 70.797 68.868 -0.030 0.000 1.195 151 T HN 0.023 nan 8.240 nan 0.000 0.540 152 S N -1.489 114.188 115.700 -0.038 0.000 2.703 152 S HA 0.823 5.466 4.470 0.289 0.000 0.273 152 S C 0.524 175.083 174.600 -0.068 0.000 1.178 152 S CA -0.044 58.124 58.200 -0.053 0.000 0.838 152 S CB 0.717 63.886 63.200 -0.052 0.000 1.178 152 S HN 2.523 nan 8.310 nan 0.000 0.494 153 G N 0.560 109.291 108.800 -0.115 0.000 2.562 153 G HA2 -0.245 3.889 3.960 0.289 0.000 0.250 153 G HA3 -0.245 3.889 3.960 0.289 0.000 0.250 153 G C 0.055 174.838 174.900 -0.195 0.000 1.269 153 G CA 0.628 45.619 45.100 -0.181 0.000 0.919 153 G HN 1.176 nan 8.290 nan 0.000 0.574 154 Y N -0.025 120.248 120.300 -0.045 0.000 2.519 154 Y HA 0.235 4.957 4.550 0.287 0.000 0.287 154 Y C 2.759 178.628 175.900 -0.052 0.000 1.128 154 Y CA 1.136 59.208 58.100 -0.047 0.000 1.282 154 Y CB -0.311 38.117 38.460 -0.055 0.000 1.027 154 Y HN 0.490 nan 8.280 nan 0.000 0.551 155 L N 0.580 121.842 121.223 0.065 0.000 2.012 155 L HA -0.205 4.308 4.340 0.289 0.000 0.210 155 L C 2.410 179.287 176.870 0.011 0.000 1.073 155 L CA 2.013 56.863 54.840 0.016 0.000 0.748 155 L CB -0.712 41.339 42.059 -0.013 0.000 0.891 155 L HN 0.233 nan 8.230 nan 0.000 0.431 156 E N -0.573 119.628 120.200 0.000 0.000 2.085 156 E HA -0.251 4.273 4.350 0.289 0.000 0.194 156 E C 2.198 178.803 176.600 0.009 0.000 0.994 156 E CA 1.082 57.477 56.400 -0.009 0.000 0.801 156 E CB 0.011 29.695 29.700 -0.026 0.000 0.743 156 E HN 0.452 nan 8.360 nan 0.000 0.453 157 R N 0.451 120.977 120.500 0.042 0.000 2.075 157 R HA -0.079 4.434 4.340 0.289 0.000 0.232 157 R C 2.538 178.866 176.300 0.046 0.000 1.126 157 R CA 0.844 56.982 56.100 0.064 0.000 0.963 157 R CB -0.885 29.505 30.300 0.150 0.000 0.858 157 R HN 0.358 nan 8.270 nan 0.000 0.435 158 I N 0.939 121.536 120.570 0.045 0.000 2.315 158 I HA -0.235 4.108 4.170 0.289 0.000 0.248 158 I C 2.068 178.183 176.117 -0.004 0.000 1.117 158 I CA 1.002 62.312 61.300 0.015 0.000 1.404 158 I CB 0.041 38.045 38.000 0.006 0.000 1.071 158 I HN 0.075 nan 8.210 nan 0.000 0.419 159 L N -0.430 120.789 121.223 -0.007 0.000 1.994 159 L HA -0.210 4.303 4.340 0.289 0.000 0.208 159 L C 2.563 179.418 176.870 -0.025 0.000 1.071 159 L CA 1.192 56.019 54.840 -0.022 0.000 0.745 159 L CB -0.792 41.251 42.059 -0.027 0.000 0.892 159 L HN 0.096 nan 8.230 nan 0.000 0.431 160 V N -0.524 119.379 119.914 -0.018 0.000 2.332 160 V HA -0.365 3.929 4.120 0.289 0.000 0.248 160 V C 2.700 178.784 176.094 -0.018 0.000 1.055 160 V CA 1.952 64.240 62.300 -0.020 0.000 1.038 160 V CB -0.466 31.349 31.823 -0.013 0.000 0.651 160 V HN 0.683 nan 8.190 nan 0.000 0.450 161 c N -0.295 118.298 118.600 -0.011 0.000 2.429 161 c HA -0.133 4.611 4.570 0.289 0.000 0.277 161 c C 2.592 176.668 174.090 -0.023 0.000 1.262 161 c CA 1.067 57.387 56.329 -0.014 0.000 1.733 161 c CB -1.154 41.351 42.510 -0.007 0.000 2.010 161 c HN 0.574 nan 8.230 nan 0.000 0.483 162 L N 0.175 121.384 121.223 -0.024 0.000 2.191 162 L HA -0.113 4.400 4.340 0.289 0.000 0.212 162 L C 2.475 179.326 176.870 -0.032 0.000 1.103 162 L CA 0.734 55.556 54.840 -0.030 0.000 0.769 162 L CB -0.525 41.515 42.059 -0.032 0.000 0.908 162 L HN 0.340 nan 8.230 nan 0.000 0.438 163 L N -0.772 120.431 121.223 -0.033 0.000 2.072 163 L HA -0.193 4.321 4.340 0.289 0.000 0.205 163 L C 2.529 179.380 176.870 -0.032 0.000 1.079 163 L CA 1.509 56.328 54.840 -0.036 0.000 0.752 163 L CB -0.844 41.190 42.059 -0.042 0.000 0.906 163 L HN 0.185 nan 8.230 nan 0.000 0.436 164 Q N 0.506 120.289 119.800 -0.029 0.000 2.133 164 Q HA -0.032 4.481 4.340 0.289 0.000 0.208 164 Q C 0.838 176.820 176.000 -0.031 0.000 0.991 164 Q CA 1.114 56.901 55.803 -0.027 0.000 0.867 164 Q CB -0.532 28.192 28.738 -0.025 0.000 0.911 164 Q HN 0.532 nan 8.270 nan 0.000 0.417 165 G N -0.698 108.081 108.800 -0.034 0.000 2.897 165 G HA2 0.021 4.155 3.960 0.289 0.000 0.436 165 G HA3 0.021 4.155 3.960 0.289 0.000 0.436 165 G C -0.524 174.350 174.900 -0.043 0.000 1.079 165 G CA 0.045 45.123 45.100 -0.037 0.000 1.090 165 G HN 0.550 nan 8.290 nan 0.000 0.480 166 S N 0.888 116.559 115.700 -0.048 0.000 2.835 166 S HA 0.408 5.051 4.470 0.289 0.000 0.140 166 S C 0.401 174.963 174.600 -0.063 0.000 1.131 166 S CA -0.373 57.792 58.200 -0.060 0.000 1.110 166 S CB 0.904 64.063 63.200 -0.068 0.000 1.683 166 S HN 0.744 nan 8.310 nan 0.000 0.473 167 R N 0.801 121.268 120.500 -0.054 0.000 2.316 167 R HA 0.237 4.751 4.340 0.289 0.000 0.201 167 R C -0.488 175.781 176.300 -0.051 0.000 0.888 167 R CA 0.711 56.780 56.100 -0.052 0.000 1.041 167 R CB 0.368 30.643 30.300 -0.042 0.000 1.115 167 R HN 0.456 nan 8.270 nan 0.000 0.559 168 D N -1.049 119.322 120.400 -0.049 0.000 2.562 168 D HA 0.008 4.821 4.640 0.289 0.000 0.246 168 D C 0.022 176.290 176.300 -0.054 0.000 1.347 168 D CA -0.042 53.930 54.000 -0.046 0.000 0.800 168 D CB 0.912 41.695 40.800 -0.028 0.000 1.111 168 D HN -0.017 nan 8.370 nan 0.000 0.508 169 D N -0.083 120.279 120.400 -0.063 0.000 2.392 169 D HA 0.029 4.843 4.640 0.289 0.000 0.206 169 D C 0.387 176.633 176.300 -0.090 0.000 1.046 169 D CA 0.346 54.306 54.000 -0.066 0.000 0.865 169 D CB 0.664 41.429 40.800 -0.058 0.000 0.969 169 D HN -0.097 nan 8.370 nan 0.000 0.509 170 V N 0.700 120.549 119.914 -0.108 0.000 3.003 170 V HA 0.044 4.337 4.120 0.289 0.000 0.305 170 V C 1.768 177.743 176.094 -0.198 0.000 1.078 170 V CA 0.157 62.368 62.300 -0.148 0.000 1.083 170 V CB 1.437 33.168 31.823 -0.153 0.000 1.039 170 V HN 0.056 nan 8.190 nan 0.000 0.481 171 S N 1.892 117.415 115.700 -0.294 0.000 2.442 171 S HA -0.134 4.510 4.470 0.289 0.000 0.236 171 S C 1.631 175.878 174.600 -0.589 0.000 1.007 171 S CA 1.350 59.244 58.200 -0.511 0.000 0.965 171 S CB -0.551 62.185 63.200 -0.774 0.000 0.773 171 S HN 1.858 nan 8.310 nan 0.000 0.504 172 S N -0.916 114.569 115.700 -0.358 0.000 3.270 172 S HA -0.219 4.425 4.470 0.289 0.000 0.293 172 S C -0.093 174.446 174.600 -0.102 0.000 1.278 172 S CA 1.248 59.335 58.200 -0.189 0.000 1.038 172 S CB -3.117 60.018 63.200 -0.109 0.000 1.218 172 S HN 0.814 nan 8.310 nan 0.000 0.659 173 F N 0.017 119.972 119.950 0.009 0.000 2.443 173 F HA 0.874 5.576 4.527 0.291 0.000 0.335 173 F C -0.002 175.814 175.800 0.027 0.000 1.104 173 F CA -1.888 56.119 58.000 0.012 0.000 1.013 173 F CB 1.275 40.278 39.000 0.006 0.000 1.136 173 F HN -0.028 nan 8.300 nan 0.000 0.470 174 V N 2.718 122.781 119.914 0.248 0.000 2.455 174 V HA 0.090 4.383 4.120 0.289 0.000 0.273 174 V C -0.218 175.974 176.094 0.163 0.000 1.045 174 V CA -0.346 62.052 62.300 0.165 0.000 0.976 174 V CB 0.760 32.614 31.823 0.052 0.000 0.993 174 V HN 0.783 nan 8.190 nan 0.000 0.475 175 D N 8.473 128.988 120.400 0.191 0.000 2.336 175 D HA 0.189 5.003 4.640 0.289 0.000 0.249 175 D C -1.241 175.113 176.300 0.089 0.000 1.213 175 D CA -2.050 52.033 54.000 0.137 0.000 0.870 175 D CB 1.886 42.765 40.800 0.132 0.000 1.076 175 D HN 0.260 nan 8.370 nan 0.000 0.483 176 P HA 0.003 nan 4.420 nan 0.000 0.227 176 P C 0.924 178.229 177.300 0.008 0.000 1.161 176 P CA 0.385 63.485 63.100 -0.000 0.000 0.788 176 P CB 0.298 31.994 31.700 -0.005 0.000 0.822 177 A N -0.131 122.705 122.820 0.026 0.000 1.968 177 A HA -0.079 4.415 4.320 0.289 0.000 0.217 177 A C 2.097 179.705 177.584 0.039 0.000 1.169 177 A CA 1.000 53.052 52.037 0.025 0.000 0.638 177 A CB -1.350 17.664 19.000 0.023 0.000 0.812 177 A HN 0.150 nan 8.150 nan 0.000 0.446 178 L N -0.566 120.700 121.223 0.070 0.000 2.131 178 L HA 0.180 4.694 4.340 0.289 0.000 0.206 178 L C 2.581 179.545 176.870 0.155 0.000 1.087 178 L CA 1.760 56.665 54.840 0.109 0.000 0.767 178 L CB -0.823 41.311 42.059 0.125 0.000 0.917 178 L HN 0.306 nan 8.230 nan 0.000 0.441 179 A N -0.875 122.004 122.820 0.098 0.000 1.972 179 A HA -0.160 4.334 4.320 0.289 0.000 0.219 179 A C 2.314 179.857 177.584 -0.068 0.000 1.169 179 A CA 1.836 53.790 52.037 -0.139 0.000 0.635 179 A CB -0.688 18.104 19.000 -0.346 0.000 0.810 179 A HN 0.467 nan 8.150 nan 0.000 0.446 180 L N -1.416 119.795 121.223 -0.020 0.000 2.209 180 L HA -0.099 4.415 4.340 0.289 0.000 0.207 180 L C 2.682 179.565 176.870 0.022 0.000 1.094 180 L CA 1.268 56.106 54.840 -0.003 0.000 0.790 180 L CB -0.127 41.930 42.059 -0.004 0.000 0.932 180 L HN 0.493 nan 8.230 nan 0.000 0.447 181 Q N 0.386 120.203 119.800 0.027 0.000 2.061 181 Q HA -0.254 4.260 4.340 0.289 0.000 0.204 181 Q C 1.624 177.642 176.000 0.030 0.000 0.984 181 Q CA 2.231 58.051 55.803 0.030 0.000 0.846 181 Q CB -0.142 28.612 28.738 0.027 0.000 0.902 181 Q HN 0.403 nan 8.270 nan 0.000 0.421 182 D N -0.259 120.162 120.400 0.036 0.000 2.104 182 D HA -0.142 4.672 4.640 0.289 0.000 0.194 182 D C 1.628 177.943 176.300 0.025 0.000 0.994 182 D CA 1.675 55.687 54.000 0.020 0.000 0.830 182 D CB -0.465 40.370 40.800 0.058 0.000 0.959 182 D HN 0.428 nan 8.370 nan 0.000 0.452 183 A N 0.491 123.351 122.820 0.067 0.000 1.930 183 A HA -0.193 4.300 4.320 0.289 0.000 0.217 183 A C 2.149 179.871 177.584 0.231 0.000 1.175 183 A CA 1.616 53.763 52.037 0.184 0.000 0.627 183 A CB -0.547 18.559 19.000 0.177 0.000 0.815 183 A HN 0.136 nan 8.150 nan 0.000 0.443 184 Q N 0.430 120.312 119.800 0.137 0.000 2.061 184 Q HA -0.205 4.308 4.340 0.289 0.000 0.204 184 Q C 1.370 177.449 176.000 0.131 0.000 0.984 184 Q CA 2.260 58.152 55.803 0.147 0.000 0.846 184 Q CB -0.281 28.506 28.738 0.083 0.000 0.902 184 Q HN 0.611 nan 8.270 nan 0.000 0.421 185 D N -0.240 120.193 120.400 0.055 0.000 2.084 185 D HA -0.154 4.660 4.640 0.289 0.000 0.194 185 D C 1.946 178.220 176.300 -0.044 0.000 0.990 185 D CA 1.265 55.258 54.000 -0.011 0.000 0.826 185 D CB -0.341 40.425 40.800 -0.057 0.000 0.971 185 D HN 0.290 nan 8.370 nan 0.000 0.453 186 L N -0.161 121.013 121.223 -0.082 0.000 2.013 186 L HA -0.243 4.271 4.340 0.289 0.000 0.212 186 L C 2.521 179.529 176.870 0.230 0.000 1.073 186 L CA 1.269 56.003 54.840 -0.177 0.000 0.753 186 L CB -0.592 41.294 42.059 -0.288 0.000 0.890 186 L HN 0.115 nan 8.230 nan 0.000 0.432 187 Y N 0.751 121.231 120.300 0.300 0.000 2.352 187 Y HA -0.149 4.574 4.550 0.289 0.000 0.292 187 Y C 2.413 178.384 175.900 0.118 0.000 1.136 187 Y CA 0.666 58.920 58.100 0.257 0.000 1.227 187 Y CB -0.313 38.178 38.460 0.053 0.000 0.991 187 Y HN 0.097 nan 8.280 nan 0.000 0.545 188 A N 0.482 123.261 122.820 -0.068 0.000 1.933 188 A HA -0.086 4.407 4.320 0.289 0.000 0.218 188 A C 2.468 179.987 177.584 -0.109 0.000 1.175 188 A CA 1.670 53.611 52.037 -0.161 0.000 0.628 188 A CB -1.388 17.574 19.000 -0.064 0.000 0.814 188 A HN 0.548 nan 8.150 nan 0.000 0.444 189 A N -0.384 122.431 122.820 -0.008 0.000 1.978 189 A HA 0.064 4.557 4.320 0.289 0.000 0.220 189 A C 2.348 179.977 177.584 0.075 0.000 1.170 189 A CA 1.900 53.983 52.037 0.076 0.000 0.636 189 A CB -1.313 17.817 19.000 0.217 0.000 0.810 189 A HN 0.759 nan 8.150 nan 0.000 0.448 190 G N -0.660 108.171 108.800 0.053 0.000 2.432 190 G HA2 -0.172 3.961 3.960 0.289 0.000 0.219 190 G HA3 -0.172 3.961 3.960 0.289 0.000 0.219 190 G C 1.250 176.143 174.900 -0.011 0.000 1.135 190 G CA 0.853 45.986 45.100 0.055 0.000 0.767 190 G HN 0.676 nan 8.290 nan 0.000 0.550 191 E N -0.283 119.869 120.200 -0.080 0.000 2.465 191 E HA 0.121 4.644 4.350 0.289 0.000 0.191 191 E C 0.406 176.986 176.600 -0.033 0.000 1.053 191 E CA 0.035 56.394 56.400 -0.067 0.000 0.869 191 E CB 0.302 29.933 29.700 -0.115 0.000 0.977 191 E HN 0.339 nan 8.360 nan 0.000 0.483 192 K N 0.610 121.003 120.400 -0.012 0.000 2.238 192 K HA 0.424 4.917 4.320 0.289 0.000 0.239 192 K C -0.125 176.484 176.600 0.016 0.000 0.987 192 K CA -0.843 55.446 56.287 0.004 0.000 0.857 192 K CB 1.887 34.394 32.500 0.011 0.000 1.154 192 K HN -0.104 nan 8.250 nan 0.000 0.439 193 I N 2.830 123.409 120.570 0.016 0.000 2.556 193 I HA -0.005 4.338 4.170 0.289 0.000 0.284 193 I C 0.610 176.741 176.117 0.023 0.000 1.114 193 I CA -0.143 61.168 61.300 0.018 0.000 1.418 193 I CB 0.312 38.322 38.000 0.016 0.000 1.394 193 I HN 0.496 nan 8.210 nan 0.000 0.552 194 R N 5.516 126.027 120.500 0.018 0.000 2.486 194 R HA 0.247 4.761 4.340 0.289 0.000 0.303 194 R C 0.802 177.113 176.300 0.018 0.000 0.958 194 R CA 0.606 56.711 56.100 0.008 0.000 1.077 194 R CB -0.185 30.117 30.300 0.002 0.000 0.921 194 R HN 0.986 nan 8.270 nan 0.000 0.406 195 G N 1.852 110.655 108.800 0.005 0.000 2.391 195 G HA2 -0.336 3.798 3.960 0.289 0.000 0.204 195 G HA3 -0.336 3.798 3.960 0.289 0.000 0.204 195 G C 0.855 175.776 174.900 0.036 0.000 1.012 195 G CA 0.118 45.235 45.100 0.028 0.000 0.651 195 G HN 0.801 nan 8.290 nan 0.000 0.494 196 T N -2.386 112.190 114.554 0.037 0.000 3.148 196 T HA 0.305 4.829 4.350 0.289 0.000 0.253 196 T C 1.051 175.771 174.700 0.033 0.000 1.134 196 T CA 1.540 63.666 62.100 0.043 0.000 1.051 196 T CB 0.260 69.152 68.868 0.040 0.000 0.959 196 T HN 0.166 nan 8.240 nan 0.000 0.525 197 D N 0.599 121.022 120.400 0.038 0.000 2.520 197 D HA 0.145 4.958 4.640 0.289 0.000 0.223 197 D C 1.403 177.782 176.300 0.131 0.000 1.186 197 D CA 0.004 54.062 54.000 0.097 0.000 0.821 197 D CB 0.547 41.469 40.800 0.203 0.000 1.072 197 D HN 0.559 nan 8.370 nan 0.000 0.518 198 E N 0.306 120.457 120.200 -0.081 0.000 2.204 198 E HA -0.181 4.343 4.350 0.289 0.000 0.195 198 E C 1.735 178.158 176.600 -0.296 0.000 0.990 198 E CA 0.783 57.033 56.400 -0.249 0.000 0.821 198 E CB 0.103 29.472 29.700 -0.552 0.000 0.750 198 E HN 0.107 nan 8.360 nan 0.000 0.477 199 M N 1.015 120.418 119.600 -0.328 0.000 2.200 199 M HA -0.085 4.568 4.480 0.289 0.000 0.265 199 M C 1.878 178.139 176.300 -0.065 0.000 1.066 199 M CA 1.500 56.676 55.300 -0.207 0.000 1.127 199 M CB 0.133 32.678 32.600 -0.091 0.000 1.379 199 M HN -0.247 nan 8.290 nan 0.000 0.420 200 K N -0.520 119.861 120.400 -0.033 0.000 2.057 200 K HA -0.044 4.449 4.320 0.289 0.000 0.207 200 K C 1.585 178.125 176.600 -0.100 0.000 1.049 200 K CA 1.706 57.952 56.287 -0.069 0.000 0.931 200 K CB -0.622 31.813 32.500 -0.108 0.000 0.714 200 K HN 0.372 nan 8.250 nan 0.000 0.440 201 F N 0.300 120.189 119.950 -0.102 0.000 2.095 201 F HA -0.151 4.548 4.527 0.288 0.000 0.298 201 F C 1.993 177.744 175.800 -0.082 0.000 1.104 201 F CA 1.269 59.214 58.000 -0.092 0.000 1.232 201 F CB -0.316 38.615 39.000 -0.115 0.000 0.987 201 F HN -0.047 nan 8.300 nan 0.000 0.475 202 I N -0.524 120.098 120.570 0.087 0.000 2.127 202 I HA -0.337 4.007 4.170 0.289 0.000 0.241 202 I C 2.321 178.440 176.117 0.004 0.000 1.075 202 I CA 1.799 63.113 61.300 0.023 0.000 1.334 202 I CB -0.944 37.050 38.000 -0.010 0.000 1.040 202 I HN 0.130 nan 8.210 nan 0.000 0.405 203 T N 1.274 115.819 114.554 -0.015 0.000 2.635 203 T HA -0.197 4.326 4.350 0.289 0.000 0.267 203 T C 1.916 176.591 174.700 -0.042 0.000 1.040 203 T CA 1.738 63.820 62.100 -0.030 0.000 1.156 203 T CB -0.436 68.409 68.868 -0.038 0.000 0.863 203 T HN 0.240 nan 8.240 nan 0.000 0.430 204 I N 0.578 121.118 120.570 -0.049 0.000 2.179 204 I HA -0.118 4.225 4.170 0.289 0.000 0.242 204 I C 2.280 178.384 176.117 -0.021 0.000 1.088 204 I CA 1.228 62.498 61.300 -0.050 0.000 1.357 204 I CB -0.378 37.577 38.000 -0.075 0.000 1.051 204 I HN 0.176 nan 8.210 nan 0.000 0.409 205 L N 0.236 121.465 121.223 0.011 0.000 2.201 205 L HA -0.188 4.326 4.340 0.289 0.000 0.212 205 L C 2.473 179.346 176.870 0.006 0.000 1.105 205 L CA 0.965 55.829 54.840 0.040 0.000 0.775 205 L CB -0.424 41.679 42.059 0.074 0.000 0.913 205 L HN 0.584 nan 8.230 nan 0.000 0.440 206 c N -4.188 114.404 118.600 -0.013 0.000 3.188 206 c HA 0.190 4.934 4.570 0.289 0.000 0.315 206 c C 2.504 176.568 174.090 -0.044 0.000 1.285 206 c CA 0.271 56.584 56.329 -0.026 0.000 1.729 206 c CB -0.658 41.840 42.510 -0.021 0.000 2.257 206 c HN 0.498 nan 8.230 nan 0.000 0.645 207 T N -2.161 112.359 114.554 -0.057 0.000 3.037 207 T HA 0.280 4.803 4.350 0.289 0.000 0.251 207 T C 0.801 175.430 174.700 -0.118 0.000 1.079 207 T CA 0.060 62.113 62.100 -0.079 0.000 1.067 207 T CB -0.107 68.715 68.868 -0.077 0.000 0.948 207 T HN 0.371 nan 8.240 nan 0.000 0.496 208 R N 2.748 123.171 120.500 -0.128 0.000 2.528 208 R HA 0.552 5.066 4.340 0.289 0.000 0.271 208 R C 0.735 176.965 176.300 -0.117 0.000 1.056 208 R CA -0.222 55.763 56.100 -0.192 0.000 1.117 208 R CB 1.052 31.237 30.300 -0.191 0.000 1.085 208 R HN 0.527 nan 8.270 nan 0.000 0.530 209 S N -0.091 115.540 115.700 -0.115 0.000 2.624 209 S HA 0.247 4.891 4.470 0.289 0.000 0.263 209 S C 1.295 175.871 174.600 -0.039 0.000 1.287 209 S CA -0.075 58.084 58.200 -0.069 0.000 0.990 209 S CB 1.239 64.394 63.200 -0.075 0.000 0.950 209 S HN 0.602 nan 8.310 nan 0.000 0.561 210 A N 1.433 124.227 122.820 -0.044 0.000 1.902 210 A HA 0.010 4.503 4.320 0.289 0.000 0.217 210 A C 2.265 179.813 177.584 -0.060 0.000 1.181 210 A CA 2.046 54.054 52.037 -0.048 0.000 0.623 210 A CB -1.875 17.106 19.000 -0.033 0.000 0.818 210 A HN 0.895 nan 8.150 nan 0.000 0.443 211 T N -1.292 113.242 114.554 -0.033 0.000 2.777 211 T HA -0.140 4.383 4.350 0.289 0.000 0.266 211 T C 1.903 176.572 174.700 -0.052 0.000 1.040 211 T CA 1.328 63.411 62.100 -0.029 0.000 1.141 211 T CB -0.460 68.411 68.868 0.004 0.000 0.868 211 T HN 0.659 nan 8.240 nan 0.000 0.444 212 H N 1.305 120.303 119.070 -0.120 0.000 2.293 212 H HA 0.016 4.744 4.556 0.288 0.000 0.300 212 H C 2.300 177.482 175.328 -0.243 0.000 1.082 212 H CA 1.326 57.289 56.048 -0.141 0.000 1.308 212 H CB -0.511 29.175 29.762 -0.126 0.000 1.375 212 H HN 0.277 nan 8.280 nan 0.000 0.495 213 L N 0.437 121.547 121.223 -0.188 0.000 2.043 213 L HA -0.253 4.261 4.340 0.289 0.000 0.212 213 L C 3.024 179.290 176.870 -1.006 0.000 1.075 213 L CA 1.074 55.572 54.840 -0.569 0.000 0.752 213 L CB -0.491 41.297 42.059 -0.452 0.000 0.891 213 L HN 0.263 nan 8.230 nan 0.000 0.432 214 L N -0.787 120.115 121.223 -0.534 0.000 2.042 214 L HA -0.254 4.260 4.340 0.289 0.000 0.210 214 L C 2.794 179.517 176.870 -0.245 0.000 1.076 214 L CA 1.118 55.778 54.840 -0.301 0.000 0.749 214 L CB -0.505 41.503 42.059 -0.084 0.000 0.893 214 L HN 0.219 nan 8.230 nan 0.000 0.432 215 R N 0.234 120.571 120.500 -0.271 0.000 2.083 215 R HA -0.134 4.380 4.340 0.289 0.000 0.237 215 R C 2.084 178.250 176.300 -0.224 0.000 1.137 215 R CA 1.785 57.752 56.100 -0.222 0.000 0.951 215 R CB -0.974 29.173 30.300 -0.255 0.000 0.851 215 R HN 0.129 nan 8.270 nan 0.000 0.434 216 V N 0.689 120.382 119.914 -0.369 0.000 2.282 216 V HA -0.270 4.024 4.120 0.289 0.000 0.249 216 V C 2.149 178.260 176.094 0.029 0.000 1.057 216 V CA 2.031 64.199 62.300 -0.220 0.000 1.032 216 V CB -0.736 30.922 31.823 -0.274 0.000 0.645 216 V HN 0.174 nan 8.190 nan 0.000 0.447 217 F N 0.432 120.373 119.950 -0.015 0.000 2.161 217 F HA -0.148 4.550 4.527 0.286 0.000 0.300 217 F C 2.477 178.307 175.800 0.051 0.000 1.089 217 F CA 1.383 59.398 58.000 0.026 0.000 1.282 217 F CB -1.034 37.966 39.000 -0.000 0.000 1.010 217 F HN 0.259 nan 8.300 nan 0.000 0.485 218 E N 0.080 120.385 120.200 0.176 0.000 2.047 218 E HA -0.169 4.354 4.350 0.289 0.000 0.191 218 E C 2.175 178.814 176.600 0.065 0.000 0.987 218 E CA 1.047 57.504 56.400 0.094 0.000 0.799 218 E CB 0.105 29.826 29.700 0.036 0.000 0.752 218 E HN 0.238 nan 8.360 nan 0.000 0.449 219 E N 0.022 120.250 120.200 0.047 0.000 2.077 219 E HA -0.213 4.310 4.350 0.289 0.000 0.193 219 E C 1.858 178.481 176.600 0.039 0.000 0.989 219 E CA 0.911 57.324 56.400 0.022 0.000 0.800 219 E CB -0.526 29.177 29.700 0.005 0.000 0.746 219 E HN 0.402 nan 8.360 nan 0.000 0.452 220 Y N 1.684 121.987 120.300 0.005 0.000 2.181 220 Y HA -0.206 4.519 4.550 0.292 0.000 0.288 220 Y C 2.398 178.277 175.900 -0.034 0.000 1.146 220 Y CA 2.064 60.167 58.100 0.004 0.000 1.164 220 Y CB 0.027 38.536 38.460 0.081 0.000 0.982 220 Y HN 0.060 nan 8.280 nan 0.000 0.515 221 E N -0.159 120.085 120.200 0.074 0.000 2.072 221 E HA -0.184 4.339 4.350 0.289 0.000 0.191 221 E C 2.149 178.683 176.600 -0.110 0.000 0.985 221 E CA 1.137 57.528 56.400 -0.014 0.000 0.801 221 E CB -0.008 29.726 29.700 0.057 0.000 0.750 221 E HN 0.393 nan 8.360 nan 0.000 0.452 222 K N 0.189 120.535 120.400 -0.090 0.000 2.032 222 K HA -0.171 4.323 4.320 0.289 0.000 0.209 222 K C 2.177 178.661 176.600 -0.194 0.000 1.048 222 K CA 1.436 57.657 56.287 -0.110 0.000 0.927 222 K CB -0.171 32.283 32.500 -0.076 0.000 0.712 222 K HN 0.219 nan 8.250 nan 0.000 0.441 223 I N 0.254 120.654 120.570 -0.284 0.000 2.163 223 I HA -0.249 4.094 4.170 0.289 0.000 0.240 223 I C 2.189 177.915 176.117 -0.652 0.000 1.081 223 I CA 1.430 62.458 61.300 -0.453 0.000 1.353 223 I CB -0.078 37.612 38.000 -0.516 0.000 1.054 223 I HN 0.154 nan 8.210 nan 0.000 0.407 224 A N -1.076 121.305 122.820 -0.732 0.000 2.288 224 A HA 0.091 4.585 4.320 0.289 0.000 0.216 224 A C 1.027 178.416 177.584 -0.325 0.000 1.199 224 A CA 0.146 51.751 52.037 -0.720 0.000 0.891 224 A CB 0.119 18.570 19.000 -0.915 0.000 0.923 224 A HN 0.498 nan 8.150 nan 0.000 0.500 225 N N -0.907 117.648 118.700 -0.243 0.000 2.965 225 N HA -0.154 4.760 4.740 0.289 0.000 0.232 225 N C -0.211 175.265 175.510 -0.056 0.000 0.913 225 N CA 1.866 54.846 53.050 -0.116 0.000 0.981 225 N CB -1.345 37.092 38.487 -0.083 0.000 1.077 225 N HN 0.847 nan 8.380 nan 0.000 0.589 226 K N 0.249 120.620 120.400 -0.047 0.000 2.328 226 K HA 0.659 5.153 4.320 0.289 0.000 0.246 226 K C 0.379 177.061 176.600 0.136 0.000 0.955 226 K CA -0.670 55.649 56.287 0.054 0.000 0.817 226 K CB 1.997 34.559 32.500 0.103 0.000 1.208 226 K HN 0.044 nan 8.250 nan 0.000 0.432 227 S N 1.237 117.008 115.700 0.118 0.000 2.608 227 S HA 0.088 4.731 4.470 0.289 0.000 0.261 227 S C 1.170 175.854 174.600 0.140 0.000 1.314 227 S CA -0.803 57.465 58.200 0.112 0.000 0.992 227 S CB 0.406 63.619 63.200 0.021 0.000 0.935 227 S HN 0.636 nan 8.310 nan 0.000 0.564 228 I N 1.196 121.764 120.570 -0.004 0.000 2.493 228 I HA -0.068 4.276 4.170 0.289 0.000 0.254 228 I C 2.122 178.140 176.117 -0.164 0.000 1.160 228 I CA 1.273 62.461 61.300 -0.186 0.000 1.445 228 I CB -1.480 36.253 38.000 -0.445 0.000 1.086 228 I HN 0.772 nan 8.210 nan 0.000 0.433 229 E N 0.494 120.606 120.200 -0.146 0.000 2.153 229 E HA -0.196 4.327 4.350 0.289 0.000 0.194 229 E C 1.703 178.271 176.600 -0.054 0.000 0.988 229 E CA 1.245 57.578 56.400 -0.111 0.000 0.811 229 E CB -0.038 29.603 29.700 -0.097 0.000 0.746 229 E HN 0.472 nan 8.360 nan 0.000 0.466 230 D N -0.432 119.964 120.400 -0.006 0.000 2.120 230 D HA -0.083 4.731 4.640 0.289 0.000 0.202 230 D C 1.946 178.270 176.300 0.041 0.000 0.972 230 D CA 0.943 54.959 54.000 0.026 0.000 0.837 230 D CB -0.460 40.376 40.800 0.060 0.000 0.989 230 D HN 0.033 nan 8.370 nan 0.000 0.469 231 S N 0.244 115.999 115.700 0.090 0.000 2.382 231 S HA -0.109 4.534 4.470 0.289 0.000 0.228 231 S C 2.017 176.604 174.600 -0.021 0.000 1.027 231 S CA 0.498 58.771 58.200 0.122 0.000 0.991 231 S CB -0.127 63.187 63.200 0.189 0.000 0.823 231 S HN 0.063 nan 8.310 nan 0.000 0.469 232 I N 1.626 122.147 120.570 -0.083 0.000 2.142 232 I HA -0.137 4.206 4.170 0.289 0.000 0.240 232 I C 2.314 178.319 176.117 -0.187 0.000 1.078 232 I CA 1.540 62.717 61.300 -0.205 0.000 1.343 232 I CB -1.222 36.688 38.000 -0.149 0.000 1.046 232 I HN 0.357 nan 8.210 nan 0.000 0.405 233 K N 0.386 120.726 120.400 -0.101 0.000 2.280 233 K HA -0.088 4.406 4.320 0.289 0.000 0.202 233 K C 2.052 178.617 176.600 -0.058 0.000 1.047 233 K CA 1.232 57.478 56.287 -0.069 0.000 0.942 233 K CB -0.056 32.422 32.500 -0.036 0.000 0.739 233 K HN 0.187 nan 8.250 nan 0.000 0.457 234 S N 0.423 116.088 115.700 -0.058 0.000 2.501 234 S HA 0.008 4.652 4.470 0.289 0.000 0.220 234 S C 1.139 175.697 174.600 -0.069 0.000 0.997 234 S CA 0.663 58.843 58.200 -0.032 0.000 0.919 234 S CB 0.191 63.402 63.200 0.018 0.000 0.778 234 S HN 0.216 nan 8.310 nan 0.000 0.523 235 E N 0.807 120.901 120.200 -0.178 0.000 2.413 235 E HA 0.140 4.663 4.350 0.289 0.000 0.203 235 E C 0.734 177.192 176.600 -0.237 0.000 0.957 235 E CA 0.364 56.612 56.400 -0.254 0.000 0.950 235 E CB 0.753 30.131 29.700 -0.536 0.000 0.957 235 E HN 0.571 nan 8.360 nan 0.000 0.497 236 T N -1.765 112.659 114.554 -0.215 0.000 2.838 236 T HA 0.542 5.065 4.350 0.289 0.000 0.292 236 T C -0.444 174.223 174.700 -0.055 0.000 1.113 236 T CA -1.022 60.975 62.100 -0.172 0.000 1.008 236 T CB 1.894 70.599 68.868 -0.272 0.000 1.259 236 T HN 0.155 nan 8.240 nan 0.000 0.520 237 H N -1.711 117.314 119.070 -0.074 0.000 2.931 237 H HA 0.700 5.431 4.556 0.290 0.000 0.331 237 H C 0.736 176.039 175.328 -0.041 0.000 1.273 237 H CA -0.536 55.481 56.048 -0.053 0.000 1.171 237 H CB 1.011 30.751 29.762 -0.037 0.000 1.898 237 H HN 1.309 nan 8.280 nan 0.000 0.562 238 G N 0.500 109.365 108.800 0.108 0.000 2.611 238 G HA2 -0.436 3.698 3.960 0.289 0.000 0.301 238 G HA3 -0.436 3.698 3.960 0.289 0.000 0.301 238 G C 1.219 176.098 174.900 -0.034 0.000 1.233 238 G CA 2.399 47.535 45.100 0.060 0.000 0.993 238 G HN 1.318 nan 8.290 nan 0.000 0.553 239 S N -0.522 115.149 115.700 -0.047 0.000 2.414 239 S HA 0.137 4.781 4.470 0.289 0.000 0.227 239 S C 2.422 176.981 174.600 -0.068 0.000 1.022 239 S CA 1.855 60.028 58.200 -0.045 0.000 0.958 239 S CB -0.049 63.133 63.200 -0.029 0.000 0.797 239 S HN 1.289 nan 8.310 nan 0.000 0.493 240 L N 2.236 123.393 121.223 -0.109 0.000 2.093 240 L HA 0.050 4.563 4.340 0.289 0.000 0.208 240 L C 2.571 179.369 176.870 -0.120 0.000 1.085 240 L CA 2.049 56.823 54.840 -0.111 0.000 0.755 240 L CB -0.848 41.128 42.059 -0.139 0.000 0.904 240 L HN 0.488 nan 8.230 nan 0.000 0.435 241 E N -0.521 119.598 120.200 -0.134 0.000 2.038 241 E HA -0.316 4.207 4.350 0.289 0.000 0.195 241 E C 2.119 178.668 176.600 -0.085 0.000 1.000 241 E CA 1.589 57.921 56.400 -0.114 0.000 0.803 241 E CB -0.226 29.421 29.700 -0.088 0.000 0.750 241 E HN 0.656 nan 8.360 nan 0.000 0.448 242 E N -0.277 119.884 120.200 -0.064 0.000 2.118 242 E HA -0.232 4.292 4.350 0.289 0.000 0.195 242 E C 1.873 178.445 176.600 -0.048 0.000 0.992 242 E CA 1.045 57.417 56.400 -0.046 0.000 0.804 242 E CB -0.127 29.555 29.700 -0.030 0.000 0.741 242 E HN 0.361 nan 8.360 nan 0.000 0.458 243 A N 0.564 123.351 122.820 -0.055 0.000 1.898 243 A HA -0.138 4.356 4.320 0.289 0.000 0.216 243 A C 2.155 179.697 177.584 -0.069 0.000 1.181 243 A CA 1.333 53.337 52.037 -0.056 0.000 0.620 243 A CB -0.353 18.618 19.000 -0.047 0.000 0.819 243 A HN 0.257 nan 8.150 nan 0.000 0.442 244 M N -1.176 118.380 119.600 -0.073 0.000 2.123 244 M HA -0.062 4.591 4.480 0.289 0.000 0.263 244 M C 1.951 178.201 176.300 -0.083 0.000 1.069 244 M CA 0.992 56.252 55.300 -0.067 0.000 1.133 244 M CB -0.372 32.182 32.600 -0.078 0.000 1.356 244 M HN 0.312 nan 8.290 nan 0.000 0.415 245 L N 0.219 121.387 121.223 -0.092 0.000 2.079 245 L HA -0.186 4.328 4.340 0.289 0.000 0.210 245 L C 2.483 179.288 176.870 -0.109 0.000 1.081 245 L CA 1.898 56.679 54.840 -0.098 0.000 0.752 245 L CB -1.459 40.555 42.059 -0.076 0.000 0.896 245 L HN 0.304 nan 8.230 nan 0.000 0.433 246 T N -1.309 113.175 114.554 -0.117 0.000 2.737 246 T HA -0.126 4.397 4.350 0.289 0.000 0.265 246 T C 2.068 176.581 174.700 -0.312 0.000 1.038 246 T CA 1.376 63.341 62.100 -0.226 0.000 1.144 246 T CB -0.186 68.569 68.868 -0.189 0.000 0.866 246 T HN 0.095 nan 8.240 nan 0.000 0.434 247 V N 1.339 121.138 119.914 -0.191 0.000 2.392 247 V HA -0.156 4.138 4.120 0.289 0.000 0.249 247 V C 2.634 178.674 176.094 -0.089 0.000 1.059 247 V CA 1.300 63.517 62.300 -0.139 0.000 1.051 247 V CB -0.697 31.090 31.823 -0.061 0.000 0.658 247 V HN 0.306 nan 8.190 nan 0.000 0.455 248 V N -0.355 119.508 119.914 -0.085 0.000 2.295 248 V HA -0.306 3.988 4.120 0.289 0.000 0.246 248 V C 2.424 178.457 176.094 -0.102 0.000 1.049 248 V CA 2.269 64.510 62.300 -0.098 0.000 1.024 248 V CB -0.637 31.024 31.823 -0.271 0.000 0.648 248 V HN 0.520 nan 8.190 nan 0.000 0.447 249 K N -0.979 119.332 120.400 -0.147 0.000 2.057 249 K HA -0.150 4.343 4.320 0.289 0.000 0.206 249 K C 2.157 178.659 176.600 -0.164 0.000 1.050 249 K CA 1.680 57.897 56.287 -0.117 0.000 0.935 249 K CB -0.450 32.024 32.500 -0.044 0.000 0.715 249 K HN 0.442 nan 8.250 nan 0.000 0.439 250 C N 0.402 119.517 119.300 -0.309 0.000 2.419 250 C HA -0.069 4.565 4.460 0.289 0.000 0.281 250 C C 2.531 177.425 174.990 -0.160 0.000 1.336 250 C CA 0.984 59.809 59.018 -0.322 0.000 1.770 250 C CB -0.762 26.725 27.740 -0.422 0.000 1.929 250 C HN 0.532 nan 8.230 nan 0.000 0.509 251 T N 0.194 114.705 114.554 -0.072 0.000 2.851 251 T HA -0.127 4.397 4.350 0.289 0.000 0.262 251 T C 1.833 176.552 174.700 0.032 0.000 1.043 251 T CA 1.185 63.293 62.100 0.013 0.000 1.140 251 T CB -0.157 68.796 68.868 0.141 0.000 0.872 251 T HN 0.631 nan 8.240 nan 0.000 0.446 252 Q N 0.623 120.447 119.800 0.039 0.000 2.020 252 Q HA 0.100 4.614 4.340 0.289 0.000 0.198 252 Q C 0.693 176.687 176.000 -0.010 0.000 0.974 252 Q CA 0.674 56.502 55.803 0.041 0.000 0.829 252 Q CB 0.262 29.017 28.738 0.028 0.000 0.894 252 Q HN 0.182 nan 8.270 nan 0.000 0.433 253 N N -0.258 118.406 118.700 -0.059 0.000 2.747 253 N HA 0.024 4.938 4.740 0.289 0.000 0.262 253 N C -0.467 174.936 175.510 -0.177 0.000 1.261 253 N CA -0.046 52.937 53.050 -0.112 0.000 0.809 253 N CB 1.371 39.808 38.487 -0.084 0.000 1.450 253 N HN 0.050 nan 8.380 nan 0.000 0.560 254 L N 3.794 124.850 121.223 -0.278 0.000 2.131 254 L HA 0.010 4.523 4.340 0.289 0.000 0.210 254 L C 1.368 178.121 176.870 -0.194 0.000 1.092 254 L CA 2.147 56.811 54.840 -0.293 0.000 0.759 254 L CB -0.424 41.466 42.059 -0.281 0.000 0.903 254 L HN 0.618 nan 8.230 nan 0.000 0.435 255 H N -2.635 116.435 119.070 0.001 0.000 2.470 255 H HA 0.005 4.730 4.556 0.282 0.000 0.289 255 H C 2.360 177.624 175.328 -0.106 0.000 1.033 255 H CA 0.895 56.961 56.048 0.030 0.000 1.331 255 H CB 0.108 29.835 29.762 -0.059 0.000 1.414 255 H HN 0.327 nan 8.280 nan 0.000 0.545 256 S N -0.157 115.436 115.700 -0.177 0.000 2.395 256 S HA -0.168 4.476 4.470 0.289 0.000 0.225 256 S C 1.947 176.579 174.600 0.053 0.000 1.027 256 S CA 0.522 58.663 58.200 -0.097 0.000 0.965 256 S CB -0.342 62.787 63.200 -0.118 0.000 0.812 256 S HN 0.481 nan 8.310 nan 0.000 0.482 257 Y N 1.501 121.728 120.300 -0.122 0.000 2.114 257 Y HA -0.212 4.471 4.550 0.222 0.000 0.282 257 Y C 1.639 177.512 175.900 -0.044 0.000 1.165 257 Y CA 1.944 59.949 58.100 -0.158 0.000 1.148 257 Y CB -0.862 37.373 38.460 -0.376 0.000 0.972 257 Y HN 0.384 nan 8.280 nan 0.000 0.504 258 F N -0.255 119.698 119.950 0.004 0.000 2.113 258 F HA -0.170 4.436 4.527 0.132 0.000 0.297 258 F C 2.679 178.532 175.800 0.088 0.000 1.103 258 F CA 0.811 58.793 58.000 -0.031 0.000 1.248 258 F CB -0.871 38.200 39.000 0.119 0.000 0.999 258 F HN 0.168 nan 8.300 nan 0.000 0.475 259 A N -0.026 123.030 122.820 0.393 0.000 1.903 259 A HA -0.318 4.175 4.320 0.289 0.000 0.219 259 A C 2.103 180.018 177.584 0.552 0.000 1.191 259 A CA 2.283 54.638 52.037 0.530 0.000 0.638 259 A CB -0.974 18.291 19.000 0.441 0.000 0.823 259 A HN 0.489 nan 8.150 nan 0.000 0.451 260 E N -1.034 119.381 120.200 0.359 0.000 2.072 260 E HA -0.193 4.331 4.350 0.289 0.000 0.191 260 E C 2.254 179.082 176.600 0.380 0.000 0.985 260 E CA 0.627 57.280 56.400 0.422 0.000 0.801 260 E CB -0.069 29.809 29.700 0.296 0.000 0.750 260 E HN 0.347 nan 8.360 nan 0.000 0.452 261 R N 0.348 120.896 120.500 0.080 0.000 2.105 261 R HA -0.128 4.386 4.340 0.289 0.000 0.239 261 R C 2.425 178.846 176.300 0.201 0.000 1.135 261 R CA 0.836 56.964 56.100 0.047 0.000 0.967 261 R CB -0.621 29.588 30.300 -0.151 0.000 0.861 261 R HN 0.339 nan 8.270 nan 0.000 0.442 262 L N -1.170 120.220 121.223 0.279 0.000 2.044 262 L HA -0.157 4.357 4.340 0.289 0.000 0.205 262 L C 2.365 179.429 176.870 0.323 0.000 1.075 262 L CA 1.049 56.050 54.840 0.268 0.000 0.747 262 L CB -0.695 41.510 42.059 0.244 0.000 0.903 262 L HN 0.059 nan 8.230 nan 0.000 0.435 263 Y N 0.219 120.709 120.300 0.317 0.000 2.069 263 Y HA -0.362 4.357 4.550 0.283 0.000 0.278 263 Y C 2.424 178.202 175.900 -0.203 0.000 1.175 263 Y CA 1.834 59.883 58.100 -0.084 0.000 1.134 263 Y CB -0.585 37.362 38.460 -0.855 0.000 0.965 263 Y HN 0.058 nan 8.280 nan 0.000 0.498 264 Y N -0.690 119.615 120.300 0.010 0.000 2.439 264 Y HA -0.053 4.667 4.550 0.283 0.000 0.292 264 Y C 2.489 178.346 175.900 -0.071 0.000 1.130 264 Y CA 0.687 58.746 58.100 -0.068 0.000 1.254 264 Y CB -0.690 37.788 38.460 0.030 0.000 1.000 264 Y HN 0.243 nan 8.280 nan 0.000 0.554 265 A N -0.352 122.524 122.820 0.093 0.000 2.019 265 A HA -0.181 4.313 4.320 0.289 0.000 0.219 265 A C 2.023 179.596 177.584 -0.017 0.000 1.164 265 A CA 1.832 53.899 52.037 0.049 0.000 0.644 265 A CB -0.433 18.608 19.000 0.069 0.000 0.805 265 A HN 0.498 nan 8.150 nan 0.000 0.449 266 M N -1.779 117.759 119.600 -0.104 0.000 2.379 266 M HA 0.152 4.806 4.480 0.289 0.000 0.265 266 M C 0.519 176.660 176.300 -0.264 0.000 1.095 266 M CA -0.117 55.097 55.300 -0.144 0.000 1.075 266 M CB 0.415 32.945 32.600 -0.116 0.000 1.443 266 M HN 0.142 nan 8.290 nan 0.000 0.519 267 K N 1.925 122.055 120.400 -0.451 0.000 2.448 267 K HA 0.335 4.829 4.320 0.289 0.000 0.278 267 K C 0.698 177.144 176.600 -0.256 0.000 1.009 267 K CA 1.341 57.286 56.287 -0.571 0.000 0.995 267 K CB 0.005 31.999 32.500 -0.844 0.000 0.917 267 K HN 0.316 nan 8.250 nan 0.000 0.481 268 G N 2.445 111.122 108.800 -0.205 0.000 2.552 268 G HA2 -0.235 3.899 3.960 0.289 0.000 0.265 268 G HA3 -0.235 3.899 3.960 0.289 0.000 0.265 268 G C -0.131 174.726 174.900 -0.071 0.000 1.234 268 G CA -0.202 44.839 45.100 -0.099 0.000 0.944 268 G HN 1.156 nan 8.290 nan 0.000 0.568 269 A N 0.085 122.881 122.820 -0.040 0.000 2.520 269 A HA 0.652 5.146 4.320 0.289 0.000 0.235 269 A C 2.001 179.569 177.584 -0.026 0.000 1.065 269 A CA 1.998 54.020 52.037 -0.026 0.000 0.764 269 A CB -0.487 18.504 19.000 -0.014 0.000 1.002 269 A HN 2.900 nan 8.150 nan 0.000 0.502 270 G N 0.604 109.393 108.800 -0.019 0.000 2.914 270 G HA2 0.081 4.214 3.960 0.289 0.000 0.254 270 G HA3 0.081 4.214 3.960 0.289 0.000 0.254 270 G C -0.091 174.802 174.900 -0.013 0.000 1.449 270 G CA 0.065 45.158 45.100 -0.012 0.000 0.925 270 G HN 1.646 nan 8.290 nan 0.000 0.555 271 T N 0.803 115.358 114.554 0.001 0.000 2.876 271 T HA 0.643 5.167 4.350 0.289 0.000 0.289 271 T C 0.138 174.850 174.700 0.020 0.000 1.014 271 T CA -0.806 61.301 62.100 0.012 0.000 0.986 271 T CB 1.860 70.751 68.868 0.038 0.000 1.021 271 T HN 0.552 nan 8.240 nan 0.000 0.458 272 R N 2.412 122.929 120.500 0.029 0.000 2.755 272 R HA 0.204 4.718 4.340 0.289 0.000 0.268 272 R C -0.019 176.315 176.300 0.056 0.000 1.295 272 R CA -0.260 55.862 56.100 0.036 0.000 1.379 272 R CB 0.213 30.538 30.300 0.040 0.000 1.170 272 R HN 0.670 nan 8.270 nan 0.000 0.584 273 D N 0.880 121.312 120.400 0.054 0.000 2.144 273 D HA -0.107 4.706 4.640 0.289 0.000 0.200 273 D C 1.688 178.042 176.300 0.090 0.000 0.978 273 D CA 1.401 55.455 54.000 0.089 0.000 0.833 273 D CB 0.245 41.054 40.800 0.016 0.000 0.961 273 D HN 0.590 nan 8.370 nan 0.000 0.470 274 G N 0.594 109.425 108.800 0.053 0.000 2.440 274 G HA2 -0.277 3.856 3.960 0.289 0.000 0.218 274 G HA3 -0.277 3.856 3.960 0.289 0.000 0.218 274 G C 1.727 176.672 174.900 0.074 0.000 1.154 274 G CA 1.545 46.679 45.100 0.055 0.000 0.767 274 G HN 0.217 nan 8.290 nan 0.000 0.552 275 T N 0.985 115.580 114.554 0.070 0.000 2.708 275 T HA -0.111 4.413 4.350 0.289 0.000 0.266 275 T C 2.261 177.016 174.700 0.092 0.000 1.037 275 T CA 1.160 63.308 62.100 0.080 0.000 1.146 275 T CB -0.267 68.646 68.868 0.076 0.000 0.865 275 T HN 0.107 nan 8.240 nan 0.000 0.435 276 L N 0.912 122.190 121.223 0.093 0.000 2.012 276 L HA -0.016 4.497 4.340 0.289 0.000 0.210 276 L C 2.193 179.118 176.870 0.091 0.000 1.073 276 L CA 1.597 56.489 54.840 0.087 0.000 0.748 276 L CB -0.617 41.503 42.059 0.101 0.000 0.891 276 L HN 0.287 nan 8.230 nan 0.000 0.431 277 I N -1.048 119.600 120.570 0.130 0.000 2.163 277 I HA -0.306 4.038 4.170 0.289 0.000 0.240 277 I C 2.705 178.908 176.117 0.143 0.000 1.081 277 I CA 1.443 62.826 61.300 0.138 0.000 1.353 277 I CB -0.380 37.724 38.000 0.174 0.000 1.054 277 I HN 0.277 nan 8.210 nan 0.000 0.407 278 R N 1.078 121.682 120.500 0.174 0.000 2.105 278 R HA -0.183 4.330 4.340 0.289 0.000 0.239 278 R C 2.038 178.437 176.300 0.165 0.000 1.135 278 R CA 1.719 57.960 56.100 0.236 0.000 0.967 278 R CB -0.140 30.233 30.300 0.122 0.000 0.861 278 R HN 0.439 nan 8.270 nan 0.000 0.442 279 N N 0.202 118.952 118.700 0.084 0.000 2.251 279 N HA -0.073 4.840 4.740 0.289 0.000 0.181 279 N C 1.860 177.335 175.510 -0.059 0.000 1.019 279 N CA 1.031 54.078 53.050 -0.005 0.000 0.862 279 N CB 0.066 38.576 38.487 0.039 0.000 0.992 279 N HN 0.209 nan 8.380 nan 0.000 0.429 280 I N 1.225 121.782 120.570 -0.022 0.000 2.142 280 I HA -0.195 4.149 4.170 0.289 0.000 0.240 280 I C 2.304 178.387 176.117 -0.057 0.000 1.078 280 I CA 1.043 62.314 61.300 -0.048 0.000 1.343 280 I CB -0.771 37.203 38.000 -0.043 0.000 1.046 280 I HN -0.104 nan 8.210 nan 0.000 0.405 281 V N 1.319 121.211 119.914 -0.037 0.000 2.307 281 V HA -0.233 4.060 4.120 0.289 0.000 0.245 281 V C 2.653 178.695 176.094 -0.086 0.000 1.045 281 V CA 2.239 64.483 62.300 -0.093 0.000 1.024 281 V CB -0.697 31.016 31.823 -0.183 0.000 0.651 281 V HN 0.568 nan 8.190 nan 0.000 0.449 282 S N -0.214 115.489 115.700 0.006 0.000 2.461 282 S HA -0.045 4.599 4.470 0.289 0.000 0.228 282 S C 1.804 176.375 174.600 -0.049 0.000 1.005 282 S CA 0.384 58.608 58.200 0.040 0.000 0.942 282 S CB -0.129 63.183 63.200 0.186 0.000 0.776 282 S HN 0.454 nan 8.310 nan 0.000 0.514 283 R N 1.125 121.554 120.500 -0.118 0.000 2.334 283 R HA 0.407 4.921 4.340 0.289 0.000 0.212 283 R C 1.980 178.227 176.300 -0.089 0.000 0.897 283 R CA 0.402 56.411 56.100 -0.152 0.000 1.056 283 R CB -1.303 28.812 30.300 -0.309 0.000 1.046 283 R HN 0.407 nan 8.270 nan 0.000 0.513 284 S N 1.860 117.512 115.700 -0.081 0.000 2.393 284 S HA -0.202 4.442 4.470 0.289 0.000 0.234 284 S C 0.969 175.536 174.600 -0.056 0.000 1.064 284 S CA 1.827 59.985 58.200 -0.069 0.000 1.088 284 S CB -0.021 63.131 63.200 -0.079 0.000 0.939 284 S HN 0.484 nan 8.310 nan 0.000 0.448 285 E N -0.975 119.195 120.200 -0.051 0.000 2.624 285 E HA 0.323 4.847 4.350 0.289 0.000 0.210 285 E C 0.868 177.457 176.600 -0.018 0.000 0.997 285 E CA -0.072 56.303 56.400 -0.041 0.000 0.999 285 E CB 0.412 30.081 29.700 -0.053 0.000 1.040 285 E HN 0.470 nan 8.360 nan 0.000 0.469 286 I N 0.878 121.442 120.570 -0.009 0.000 3.523 286 I HA 0.003 4.347 4.170 0.289 0.000 0.244 286 I C 0.694 176.827 176.117 0.027 0.000 1.110 286 I CA 0.449 61.764 61.300 0.025 0.000 1.517 286 I CB 0.483 38.514 38.000 0.052 0.000 1.505 286 I HN -0.014 nan 8.210 nan 0.000 0.460 287 D N -0.177 120.235 120.400 0.020 0.000 2.672 287 D HA 0.049 4.863 4.640 0.289 0.000 0.287 287 D C 1.127 177.425 176.300 -0.002 0.000 1.559 287 D CA -0.255 53.751 54.000 0.009 0.000 0.796 287 D CB -0.485 40.365 40.800 0.084 0.000 1.181 287 D HN 0.072 nan 8.370 nan 0.000 0.458 288 L N 1.640 122.853 121.223 -0.016 0.000 2.131 288 L HA -0.095 4.418 4.340 0.289 0.000 0.210 288 L C 1.770 178.640 176.870 -0.002 0.000 1.092 288 L CA 1.872 56.703 54.840 -0.016 0.000 0.759 288 L CB -0.585 41.449 42.059 -0.040 0.000 0.903 288 L HN 0.226 nan 8.230 nan 0.000 0.435 289 N N -0.738 117.954 118.700 -0.013 0.000 2.289 289 N HA -0.225 4.689 4.740 0.289 0.000 0.184 289 N C 1.875 177.385 175.510 -0.000 0.000 1.016 289 N CA 1.521 54.565 53.050 -0.010 0.000 0.872 289 N CB -0.401 38.074 38.487 -0.019 0.000 0.973 289 N HN 0.424 nan 8.380 nan 0.000 0.433 290 L N 0.695 121.906 121.223 -0.019 0.000 2.127 290 L HA 0.090 4.604 4.340 0.289 0.000 0.203 290 L C 2.435 179.413 176.870 0.180 0.000 1.080 290 L CA 0.417 55.255 54.840 -0.004 0.000 0.768 290 L CB -0.183 41.714 42.059 -0.271 0.000 0.924 290 L HN -0.013 nan 8.230 nan 0.000 0.444 291 I N -0.214 120.463 120.570 0.177 0.000 2.163 291 I HA -0.360 3.983 4.170 0.289 0.000 0.243 291 I C 2.530 178.810 176.117 0.272 0.000 1.085 291 I CA 1.464 62.932 61.300 0.279 0.000 1.347 291 I CB -0.356 37.783 38.000 0.230 0.000 1.044 291 I HN 0.182 nan 8.210 nan 0.000 0.408 292 K N -0.019 120.472 120.400 0.152 0.000 2.020 292 K HA -0.289 4.204 4.320 0.289 0.000 0.212 292 K C 2.363 179.063 176.600 0.168 0.000 1.050 292 K CA 2.076 58.437 56.287 0.124 0.000 0.929 292 K CB -0.649 31.875 32.500 0.041 0.000 0.714 292 K HN 0.492 nan 8.250 nan 0.000 0.443 293 C N 0.715 120.078 119.300 0.104 0.000 2.413 293 C HA -0.161 4.473 4.460 0.289 0.000 0.276 293 C C 2.430 177.429 174.990 0.014 0.000 1.236 293 C CA 1.312 60.347 59.018 0.027 0.000 1.735 293 C CB -0.960 26.747 27.740 -0.055 0.000 2.031 293 C HN 0.457 nan 8.230 nan 0.000 0.474 294 H N -1.734 117.400 119.070 0.106 0.000 2.423 294 H HA -0.023 4.710 4.556 0.295 0.000 0.297 294 H C 1.905 177.264 175.328 0.051 0.000 1.075 294 H CA 2.170 58.263 56.048 0.076 0.000 1.342 294 H CB -0.326 29.508 29.762 0.121 0.000 1.395 294 H HN 0.630 nan 8.280 nan 0.000 0.530 295 F N 1.460 121.497 119.950 0.145 0.000 2.102 295 F HA -0.164 4.533 4.527 0.283 0.000 0.298 295 F C 2.414 178.261 175.800 0.078 0.000 1.105 295 F CA 1.525 59.620 58.000 0.157 0.000 1.239 295 F CB -0.019 39.117 39.000 0.226 0.000 0.991 295 F HN -0.075 nan 8.300 nan 0.000 0.474 296 K N 0.559 121.134 120.400 0.291 0.000 2.009 296 K HA -0.266 4.228 4.320 0.289 0.000 0.210 296 K C 2.358 178.950 176.600 -0.014 0.000 1.049 296 K CA 1.784 58.167 56.287 0.160 0.000 0.929 296 K CB -0.328 32.248 32.500 0.128 0.000 0.714 296 K HN 0.152 nan 8.250 nan 0.000 0.440 297 K N 0.136 120.500 120.400 -0.059 0.000 2.152 297 K HA -0.135 4.358 4.320 0.289 0.000 0.206 297 K C 1.940 178.410 176.600 -0.216 0.000 1.048 297 K CA 1.628 57.845 56.287 -0.116 0.000 0.933 297 K CB 0.024 32.452 32.500 -0.119 0.000 0.721 297 K HN 0.244 nan 8.250 nan 0.000 0.447 298 M N -1.334 118.028 119.600 -0.396 0.000 2.476 298 M HA -0.021 4.633 4.480 0.289 0.000 0.262 298 M C 0.440 176.194 176.300 -0.910 0.000 1.111 298 M CA 1.006 55.868 55.300 -0.730 0.000 1.127 298 M CB 0.491 32.425 32.600 -1.109 0.000 1.376 298 M HN 0.110 nan 8.290 nan 0.000 0.465 299 Y N -1.497 118.589 120.300 -0.358 0.000 2.610 299 Y HA 0.394 5.114 4.550 0.283 0.000 0.254 299 Y C 1.577 177.373 175.900 -0.173 0.000 1.110 299 Y CA -0.058 57.800 58.100 -0.403 0.000 1.238 299 Y CB 0.734 38.755 38.460 -0.732 0.000 1.322 299 Y HN 0.334 nan 8.280 nan 0.000 0.547 300 G N 1.192 109.986 108.800 -0.010 0.000 3.548 300 G HA2 -0.320 3.814 3.960 0.289 0.000 0.224 300 G HA3 -0.320 3.814 3.960 0.289 0.000 0.224 300 G C 0.487 175.439 174.900 0.088 0.000 1.351 300 G CA 0.325 45.444 45.100 0.032 0.000 0.905 300 G HN 0.261 nan 8.290 nan 0.000 0.561 301 K N 2.081 122.570 120.400 0.147 0.000 2.202 301 K HA 0.493 4.987 4.320 0.289 0.000 0.264 301 K C 0.846 177.633 176.600 0.312 0.000 1.010 301 K CA 0.305 56.711 56.287 0.198 0.000 0.940 301 K CB 0.809 33.438 32.500 0.216 0.000 0.983 301 K HN 0.565 nan 8.250 nan 0.000 0.475 302 T N -0.884 113.813 114.554 0.239 0.000 2.882 302 T HA 0.062 4.585 4.350 0.289 0.000 0.287 302 T C 1.240 176.052 174.700 0.186 0.000 1.014 302 T CA -0.824 61.418 62.100 0.236 0.000 1.049 302 T CB 0.760 69.689 68.868 0.102 0.000 1.001 302 T HN 0.505 nan 8.240 nan 0.000 0.525 303 L N 2.326 123.496 121.223 -0.088 0.000 1.990 303 L HA -0.129 4.385 4.340 0.289 0.000 0.213 303 L C 2.758 179.487 176.870 -0.235 0.000 1.072 303 L CA 2.790 57.292 54.840 -0.564 0.000 0.755 303 L CB -1.298 40.354 42.059 -0.678 0.000 0.889 303 L HN 0.972 nan 8.230 nan 0.000 0.432 304 S N -1.854 113.766 115.700 -0.133 0.000 2.399 304 S HA -0.224 4.420 4.470 0.289 0.000 0.231 304 S C 2.159 176.729 174.600 -0.049 0.000 1.022 304 S CA 1.307 59.453 58.200 -0.090 0.000 0.983 304 S CB -1.188 61.972 63.200 -0.065 0.000 0.803 304 S HN 0.655 nan 8.310 nan 0.000 0.480 305 S N 1.569 117.265 115.700 -0.007 0.000 2.368 305 S HA -0.085 4.559 4.470 0.289 0.000 0.225 305 S C 1.961 176.573 174.600 0.021 0.000 1.030 305 S CA 1.406 59.618 58.200 0.020 0.000 0.999 305 S CB -0.538 62.696 63.200 0.057 0.000 0.844 305 S HN 0.573 nan 8.310 nan 0.000 0.459 306 M N 0.520 120.143 119.600 0.039 0.000 2.229 306 M HA 0.031 4.684 4.480 0.289 0.000 0.264 306 M C 1.615 177.900 176.300 -0.024 0.000 1.063 306 M CA 1.203 56.522 55.300 0.032 0.000 1.114 306 M CB -0.162 32.500 32.600 0.104 0.000 1.387 306 M HN 0.342 nan 8.290 nan 0.000 0.420 307 I N -0.046 120.486 120.570 -0.063 0.000 2.286 307 I HA -0.313 4.031 4.170 0.289 0.000 0.248 307 I C 2.257 178.334 176.117 -0.068 0.000 1.115 307 I CA 1.662 62.909 61.300 -0.088 0.000 1.392 307 I CB -1.096 36.825 38.000 -0.132 0.000 1.065 307 I HN 0.466 nan 8.210 nan 0.000 0.418 308 M N -0.261 119.309 119.600 -0.049 0.000 2.358 308 M HA -0.184 4.470 4.480 0.289 0.000 0.264 308 M C 1.887 178.174 176.300 -0.023 0.000 1.064 308 M CA 1.552 56.830 55.300 -0.037 0.000 1.093 308 M CB -0.113 32.471 32.600 -0.026 0.000 1.401 308 M HN 0.225 nan 8.290 nan 0.000 0.440 309 E N -0.765 119.425 120.200 -0.016 0.000 2.340 309 E HA -0.050 4.474 4.350 0.289 0.000 0.198 309 E C 0.642 177.238 176.600 -0.006 0.000 0.961 309 E CA 0.370 56.765 56.400 -0.009 0.000 0.905 309 E CB 0.459 30.156 29.700 -0.004 0.000 0.884 309 E HN 0.404 nan 8.360 nan 0.000 0.491 310 D N 0.722 121.117 120.400 -0.008 0.000 2.369 310 D HA 0.013 4.826 4.640 0.289 0.000 0.211 310 D C 0.411 176.734 176.300 0.037 0.000 1.077 310 D CA 0.529 54.531 54.000 0.004 0.000 0.842 310 D CB 0.895 41.688 40.800 -0.010 0.000 0.947 310 D HN 0.134 nan 8.370 nan 0.000 0.509 311 T N -2.102 112.473 114.554 0.034 0.000 2.883 311 T HA 0.628 5.152 4.350 0.289 0.000 0.301 311 T C -0.256 174.483 174.700 0.064 0.000 1.158 311 T CA -0.694 61.464 62.100 0.096 0.000 1.007 311 T CB 2.631 71.540 68.868 0.067 0.000 1.186 311 T HN -0.062 nan 8.240 nan 0.000 0.499 312 S N 0.295 116.069 115.700 0.124 0.000 2.732 312 S HA 0.930 5.573 4.470 0.289 0.000 0.293 312 S C 0.845 175.486 174.600 0.067 0.000 1.159 312 S CA -0.004 58.233 58.200 0.062 0.000 0.847 312 S CB 0.943 64.167 63.200 0.040 0.000 1.169 312 S HN 2.526 nan 8.310 nan 0.000 0.501 313 G N 1.255 110.057 108.800 0.003 0.000 2.564 313 G HA2 -0.264 3.869 3.960 0.289 0.000 0.273 313 G HA3 -0.264 3.869 3.960 0.289 0.000 0.273 313 G C 0.139 174.975 174.900 -0.106 0.000 1.242 313 G CA 0.645 45.717 45.100 -0.046 0.000 0.951 313 G HN 0.807 nan 8.290 nan 0.000 0.564 314 D N -0.872 119.383 120.400 -0.241 0.000 2.219 314 D HA -0.054 4.759 4.640 0.289 0.000 0.205 314 D C 1.881 178.004 176.300 -0.294 0.000 0.970 314 D CA 1.786 55.493 54.000 -0.488 0.000 0.851 314 D CB -0.083 40.025 40.800 -1.153 0.000 0.943 314 D HN 0.437 nan 8.370 nan 0.000 0.488 315 Y N 2.390 122.593 120.300 -0.162 0.000 2.145 315 Y HA -0.214 4.505 4.550 0.282 0.000 0.286 315 Y C 2.255 178.176 175.900 0.035 0.000 1.145 315 Y CA 1.591 59.748 58.100 0.096 0.000 1.148 315 Y CB -0.180 38.347 38.460 0.111 0.000 0.981 315 Y HN -0.243 nan 8.280 nan 0.000 0.507 316 K N 0.162 120.481 120.400 -0.134 0.000 2.020 316 K HA -0.255 4.239 4.320 0.289 0.000 0.212 316 K C 1.716 178.212 176.600 -0.174 0.000 1.050 316 K CA 2.032 58.192 56.287 -0.213 0.000 0.929 316 K CB -0.353 32.090 32.500 -0.096 0.000 0.714 316 K HN 0.408 nan 8.250 nan 0.000 0.443 317 N N 0.368 118.998 118.700 -0.116 0.000 2.381 317 N HA -0.113 4.801 4.740 0.289 0.000 0.182 317 N C 1.550 177.024 175.510 -0.060 0.000 1.025 317 N CA 1.075 54.073 53.050 -0.086 0.000 0.888 317 N CB -0.147 38.291 38.487 -0.082 0.000 0.965 317 N HN 0.303 nan 8.380 nan 0.000 0.438 318 A N 0.934 123.734 122.820 -0.033 0.000 1.874 318 A HA -0.010 4.484 4.320 0.289 0.000 0.214 318 A C 2.101 179.659 177.584 -0.044 0.000 1.189 318 A CA 0.644 52.701 52.037 0.033 0.000 0.615 318 A CB -0.450 18.672 19.000 0.203 0.000 0.830 318 A HN 0.053 nan 8.150 nan 0.000 0.443 319 L N 0.042 121.183 121.223 -0.136 0.000 1.990 319 L HA -0.194 4.320 4.340 0.289 0.000 0.213 319 L C 2.563 179.359 176.870 -0.123 0.000 1.072 319 L CA 1.667 56.404 54.840 -0.172 0.000 0.755 319 L CB -1.305 40.574 42.059 -0.301 0.000 0.889 319 L HN 0.393 nan 8.230 nan 0.000 0.432 320 L N -1.716 119.436 121.223 -0.118 0.000 2.012 320 L HA -0.254 4.260 4.340 0.289 0.000 0.210 320 L C 2.695 179.527 176.870 -0.063 0.000 1.073 320 L CA 1.575 56.363 54.840 -0.087 0.000 0.748 320 L CB -0.828 41.184 42.059 -0.078 0.000 0.891 320 L HN 0.254 nan 8.230 nan 0.000 0.431 321 S N -0.169 115.500 115.700 -0.051 0.000 2.368 321 S HA -0.143 4.501 4.470 0.289 0.000 0.225 321 S C 2.009 176.585 174.600 -0.039 0.000 1.030 321 S CA 1.104 59.283 58.200 -0.034 0.000 0.999 321 S CB -0.174 63.016 63.200 -0.018 0.000 0.844 321 S HN 0.270 nan 8.310 nan 0.000 0.459 322 L N 0.752 121.947 121.223 -0.047 0.000 1.994 322 L HA -0.082 4.431 4.340 0.289 0.000 0.208 322 L C 2.419 179.254 176.870 -0.058 0.000 1.071 322 L CA 1.263 56.071 54.840 -0.053 0.000 0.745 322 L CB -0.468 41.555 42.059 -0.060 0.000 0.892 322 L HN 0.207 nan 8.230 nan 0.000 0.431 323 V N -0.315 119.558 119.914 -0.069 0.000 2.392 323 V HA -0.137 4.157 4.120 0.289 0.000 0.249 323 V C 1.340 177.401 176.094 -0.054 0.000 1.059 323 V CA 1.263 63.521 62.300 -0.070 0.000 1.051 323 V CB -1.279 30.491 31.823 -0.090 0.000 0.658 323 V HN 0.768 nan 8.190 nan 0.000 0.455 324 G N -0.427 108.344 108.800 -0.048 0.000 2.750 324 G HA2 -0.271 3.863 3.960 0.289 0.000 0.228 324 G HA3 -0.271 3.863 3.960 0.289 0.000 0.228 324 G C 0.075 174.955 174.900 -0.032 0.000 1.367 324 G CA -0.095 44.983 45.100 -0.036 0.000 0.871 324 G HN 0.867 nan 8.290 nan 0.000 0.560 325 S N 0.129 115.815 115.700 -0.024 0.000 2.887 325 S HA 0.255 4.898 4.470 0.289 0.000 0.337 325 S C 0.102 174.692 174.600 -0.017 0.000 1.209 325 S CA 0.973 59.162 58.200 -0.018 0.000 1.186 325 S CB -0.010 63.182 63.200 -0.013 0.000 0.925 325 S HN 0.780 nan 8.310 nan 0.000 0.522 326 D N 6.090 126.480 120.400 -0.016 0.000 2.479 326 D HA 0.423 5.237 4.640 0.289 0.000 0.247 326 D C -1.636 174.666 176.300 0.002 0.000 1.119 326 D CA -1.615 52.379 54.000 -0.010 0.000 0.922 326 D CB 0.894 41.681 40.800 -0.021 0.000 1.014 326 D HN 0.437 nan 8.370 nan 0.000 0.510 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.104 63.100 0.007 0.000 0.800 327 P CB 0.000 31.702 31.700 0.003 0.000 0.726