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 1lew_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLAQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPLD 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.364 176.300 0.107 0.000 0.893 5 R CA 0.000 56.183 56.100 0.138 0.000 0.921 5 R CB 0.000 30.403 30.300 0.172 0.000 0.687 6 P HA 0.236 nan 4.420 nan 0.000 0.282 6 P C -0.851 176.436 177.300 -0.021 0.000 1.286 6 P CA -0.334 62.710 63.100 -0.092 0.000 0.777 6 P CB 0.554 32.059 31.700 -0.324 0.000 1.184 7 T N 0.632 115.137 114.554 -0.081 0.000 2.767 7 T HA 0.425 4.777 4.350 0.004 0.000 0.288 7 T C -0.266 174.427 174.700 -0.012 0.000 0.963 7 T CA 0.003 62.129 62.100 0.043 0.000 1.019 7 T CB -0.137 68.747 68.868 0.026 0.000 0.923 7 T HN 0.070 nan 8.240 nan 0.000 0.468 8 F N 2.408 122.376 119.950 0.029 0.000 2.408 8 F HA 0.614 5.143 4.527 0.003 0.000 0.325 8 F C -0.053 175.839 175.800 0.154 0.000 1.082 8 F CA -1.092 56.928 58.000 0.033 0.000 1.032 8 F CB 1.063 40.050 39.000 -0.023 0.000 1.259 8 F HN 0.574 nan 8.300 nan 0.000 0.503 9 Y N -0.415 119.993 120.300 0.180 0.000 2.433 9 Y HA 0.670 5.222 4.550 0.003 0.000 0.337 9 Y C -1.154 174.842 175.900 0.160 0.000 1.026 9 Y CA -1.824 56.353 58.100 0.128 0.000 1.037 9 Y CB 1.055 39.555 38.460 0.068 0.000 1.245 9 Y HN 0.640 nan 8.280 nan 0.000 0.443 10 R N 3.651 124.259 120.500 0.180 0.000 2.532 10 R HA 0.750 5.092 4.340 0.004 0.000 0.295 10 R C -1.251 175.142 176.300 0.154 0.000 0.968 10 R CA -0.777 55.390 56.100 0.110 0.000 0.916 10 R CB 2.070 32.444 30.300 0.123 0.000 1.124 10 R HN 0.929 nan 8.270 nan 0.000 0.463 11 Q N 0.589 120.478 119.800 0.148 0.000 2.462 11 Q HA 0.309 4.651 4.340 0.004 0.000 0.285 11 Q C -1.549 174.564 176.000 0.187 0.000 1.035 11 Q CA -1.122 54.781 55.803 0.166 0.000 0.799 11 Q CB 2.233 31.078 28.738 0.179 0.000 1.452 11 Q HN 0.747 nan 8.270 nan 0.000 0.404 12 E N 1.928 122.220 120.200 0.153 0.000 2.133 12 E HA 0.451 4.803 4.350 0.004 0.000 0.274 12 E C -1.506 175.176 176.600 0.137 0.000 0.930 12 E CA -0.631 55.866 56.400 0.161 0.000 0.770 12 E CB 0.940 30.709 29.700 0.115 0.000 1.104 12 E HN 0.475 nan 8.360 nan 0.000 0.403 13 L N 3.420 124.750 121.223 0.179 0.000 2.333 13 L HA 0.301 4.644 4.340 0.004 0.000 0.263 13 L C 0.475 177.426 176.870 0.136 0.000 1.014 13 L CA -0.484 54.415 54.840 0.098 0.000 0.820 13 L CB 1.339 43.378 42.059 -0.033 0.000 1.352 13 L HN 0.700 nan 8.230 nan 0.000 0.421 14 N N 2.398 121.147 118.700 0.082 0.000 2.712 14 N HA -0.255 4.488 4.740 0.004 0.000 0.261 14 N C -0.455 175.109 175.510 0.091 0.000 0.950 14 N CA 0.486 53.584 53.050 0.080 0.000 0.821 14 N CB -0.342 38.195 38.487 0.082 0.000 0.919 14 N HN 0.437 nan 8.380 nan 0.000 0.551 15 K N -1.806 118.645 120.400 0.085 0.000 3.129 15 K HA -0.191 4.131 4.320 0.004 0.000 0.273 15 K C -0.183 176.464 176.600 0.077 0.000 1.123 15 K CA 1.210 57.539 56.287 0.069 0.000 0.800 15 K CB -1.915 30.610 32.500 0.042 0.000 1.238 15 K HN 0.568 nan 8.250 nan 0.000 0.492 16 T N 0.257 114.894 114.554 0.139 0.000 2.928 16 T HA 0.533 4.885 4.350 0.004 0.000 0.296 16 T C -0.238 174.590 174.700 0.213 0.000 1.000 16 T CA -0.895 61.279 62.100 0.123 0.000 0.989 16 T CB 0.771 69.720 68.868 0.134 0.000 1.005 16 T HN 0.084 nan 8.240 nan 0.000 0.442 17 I N 4.750 125.376 120.570 0.093 0.000 2.471 17 I HA 0.258 4.430 4.170 0.004 0.000 0.286 17 I C -0.498 175.706 176.117 0.146 0.000 1.079 17 I CA -0.386 61.002 61.300 0.146 0.000 1.398 17 I CB 0.306 38.354 38.000 0.079 0.000 1.403 17 I HN 0.715 nan 8.210 nan 0.000 0.530 18 W N 5.502 126.867 121.300 0.109 0.000 2.362 18 W HA 0.414 5.075 4.660 0.002 0.000 0.316 18 W C 0.354 176.915 176.519 0.070 0.000 1.024 18 W CA -0.514 56.936 57.345 0.174 0.000 1.270 18 W CB 0.956 30.488 29.460 0.119 0.000 1.273 18 W HN 0.427 nan 8.180 nan 0.000 0.424 19 E N 3.491 123.859 120.200 0.280 0.000 2.102 19 E HA 0.469 4.821 4.350 0.004 0.000 0.263 19 E C -0.789 175.865 176.600 0.090 0.000 0.894 19 E CA -0.447 56.040 56.400 0.146 0.000 0.746 19 E CB 1.031 30.825 29.700 0.157 0.000 1.129 19 E HN 0.368 nan 8.360 nan 0.000 0.416 20 V N 1.170 121.054 119.914 -0.051 0.000 3.160 20 V HA 0.720 4.842 4.120 0.004 0.000 0.310 20 V C -2.844 172.876 176.094 -0.624 0.000 1.181 20 V CA -2.887 59.216 62.300 -0.328 0.000 1.047 20 V CB 1.733 33.446 31.823 -0.184 0.000 1.068 20 V HN 0.445 nan 8.190 nan 0.000 0.441 21 P HA 0.208 nan 4.420 nan 0.000 0.271 21 P C 0.693 177.824 177.300 -0.281 0.000 1.216 21 P CA 0.063 62.613 63.100 -0.916 0.000 0.776 21 P CB 0.430 31.562 31.700 -0.947 0.000 0.881 22 E N 4.890 125.019 120.200 -0.118 0.000 2.331 22 E HA -0.283 4.070 4.350 0.004 0.000 0.199 22 E C 1.384 177.935 176.600 -0.082 0.000 1.008 22 E CA 0.889 57.315 56.400 0.043 0.000 0.843 22 E CB -0.412 29.253 29.700 -0.058 0.000 0.761 22 E HN 0.445 nan 8.360 nan 0.000 0.507 23 R N 0.461 120.783 120.500 -0.298 0.000 2.152 23 R HA -0.130 4.212 4.340 0.004 0.000 0.232 23 R C 0.024 176.095 176.300 -0.382 0.000 1.117 23 R CA 0.851 56.703 56.100 -0.414 0.000 0.981 23 R CB -0.640 29.269 30.300 -0.652 0.000 0.870 23 R HN 0.142 nan 8.270 nan 0.000 0.451 24 Y N 2.287 122.601 120.300 0.022 0.000 2.425 24 Y HA 0.306 4.858 4.550 0.003 0.000 0.347 24 Y C 0.268 176.282 175.900 0.190 0.000 0.976 24 Y CA -0.678 57.467 58.100 0.075 0.000 1.190 24 Y CB 0.783 39.271 38.460 0.048 0.000 1.136 24 Y HN 0.013 nan 8.280 nan 0.000 0.517 25 Q N 1.738 121.724 119.800 0.310 0.000 2.359 25 Q HA 0.333 4.675 4.340 0.004 0.000 0.275 25 Q C -0.229 175.904 176.000 0.222 0.000 1.082 25 Q CA -0.985 54.973 55.803 0.259 0.000 0.849 25 Q CB 1.560 30.410 28.738 0.186 0.000 1.377 25 Q HN 0.677 nan 8.270 nan 0.000 0.452 26 N N 0.520 119.311 118.700 0.152 0.000 2.667 26 N HA -0.200 4.542 4.740 0.004 0.000 0.263 26 N C -0.974 174.575 175.510 0.065 0.000 1.038 26 N CA 0.378 53.481 53.050 0.089 0.000 0.749 26 N CB -1.194 37.329 38.487 0.060 0.000 0.892 26 N HN 0.333 nan 8.380 nan 0.000 0.546 27 L N 0.339 121.585 121.223 0.038 0.000 2.410 27 L HA 0.193 4.536 4.340 0.004 0.000 0.273 27 L C 0.965 177.757 176.870 -0.130 0.000 1.144 27 L CA 0.600 55.390 54.840 -0.083 0.000 0.863 27 L CB 1.164 43.105 42.059 -0.197 0.000 1.140 27 L HN 0.291 nan 8.230 nan 0.000 0.463 28 S N 5.090 120.707 115.700 -0.138 0.000 2.707 28 S HA 0.571 5.043 4.470 0.004 0.000 0.312 28 S C -2.597 171.920 174.600 -0.139 0.000 1.116 28 S CA -1.519 56.613 58.200 -0.113 0.000 1.078 28 S CB 0.991 64.161 63.200 -0.051 0.000 0.997 28 S HN 0.289 nan 8.310 nan 0.000 0.477 29 P HA -0.007 nan 4.420 nan 0.000 0.256 29 P C 0.360 177.638 177.300 -0.036 0.000 1.173 29 P CA 0.157 63.196 63.100 -0.102 0.000 0.768 29 P CB 0.625 32.293 31.700 -0.054 0.000 0.758 30 V N 2.779 122.688 119.914 -0.010 0.000 3.431 30 V HA 0.374 4.496 4.120 0.004 0.000 0.253 30 V C 1.108 177.231 176.094 0.048 0.000 1.184 30 V CA 1.354 63.665 62.300 0.018 0.000 1.104 30 V CB -0.277 31.561 31.823 0.027 0.000 0.799 30 V HN 0.848 nan 8.190 nan 0.000 0.462 31 G N -1.287 107.558 108.800 0.074 0.000 2.320 31 G HA2 0.473 4.435 3.960 0.004 0.000 0.297 31 G HA3 0.473 4.435 3.960 0.004 0.000 0.297 31 G C -1.281 173.694 174.900 0.125 0.000 1.344 31 G CA 0.061 45.220 45.100 0.098 0.000 0.851 31 G HN 0.021 nan 8.290 nan 0.000 0.567 32 S N -1.986 113.791 115.700 0.128 0.000 2.638 32 S HA 0.990 5.462 4.470 0.004 0.000 0.274 32 S C 0.067 174.775 174.600 0.180 0.000 1.157 32 S CA 0.077 58.319 58.200 0.071 0.000 0.826 32 S CB 1.893 65.103 63.200 0.015 0.000 1.139 32 S HN 2.150 nan 8.310 nan 0.000 0.474 33 G N -0.320 108.502 108.800 0.036 0.000 2.488 33 G HA2 0.575 4.537 3.960 0.004 0.000 0.301 33 G HA3 0.575 4.537 3.960 0.004 0.000 0.301 33 G C 0.007 174.936 174.900 0.049 0.000 1.339 33 G CA 0.039 45.289 45.100 0.250 0.000 0.803 33 G HN 0.900 nan 8.290 nan 0.000 0.482 34 A N -1.114 121.811 122.820 0.175 0.000 2.209 34 A HA 0.234 4.557 4.320 0.004 0.000 0.212 34 A C 1.643 179.270 177.584 0.071 0.000 1.158 34 A CA 1.884 53.965 52.037 0.075 0.000 0.742 34 A CB -0.850 18.195 19.000 0.076 0.000 0.790 34 A HN 1.143 nan 8.150 nan 0.000 0.472 35 Y N -2.891 117.376 120.300 -0.055 0.000 2.389 35 Y HA 0.495 5.047 4.550 0.004 0.000 0.292 35 Y C 0.846 176.684 175.900 -0.104 0.000 1.117 35 Y CA -0.005 58.048 58.100 -0.078 0.000 1.195 35 Y CB -0.151 38.267 38.460 -0.071 0.000 1.076 35 Y HN 0.355 nan 8.280 nan 0.000 0.548 36 G N 0.178 108.275 108.800 -1.171 0.000 2.350 36 G HA2 0.308 4.271 3.960 0.004 0.000 0.305 36 G HA3 0.308 4.271 3.960 0.004 0.000 0.305 36 G C -1.521 172.773 174.900 -1.009 0.000 1.479 36 G CA -0.627 43.954 45.100 -0.864 0.000 0.949 36 G HN 0.362 nan 8.290 nan 0.000 0.651 37 S N -1.247 114.182 115.700 -0.451 0.000 2.610 37 S HA 0.745 5.217 4.470 0.004 0.000 0.273 37 S C 0.010 174.701 174.600 0.151 0.000 1.274 37 S CA -0.589 57.543 58.200 -0.113 0.000 1.023 37 S CB 2.090 65.362 63.200 0.120 0.000 0.962 37 S HN 1.750 nan 8.310 nan 0.000 0.523 38 V N 1.086 121.152 119.914 0.254 0.000 2.604 38 V HA 0.624 4.746 4.120 0.004 0.000 0.305 38 V C -0.841 175.354 176.094 0.168 0.000 1.043 38 V CA -0.497 61.984 62.300 0.302 0.000 0.888 38 V CB 1.151 33.111 31.823 0.228 0.000 0.995 38 V HN 1.142 nan 8.190 nan 0.000 0.429 39 C N 5.273 124.596 119.300 0.038 0.000 2.561 39 C HA 0.914 5.376 4.460 0.004 0.000 0.319 39 C C 0.533 175.459 174.990 -0.108 0.000 1.198 39 C CA -0.319 58.553 59.018 -0.242 0.000 1.665 39 C CB 1.364 28.621 27.740 -0.805 0.000 2.258 39 C HN 1.126 nan 8.230 nan 0.000 0.493 40 A N 2.078 124.842 122.820 -0.094 0.000 2.306 40 A HA 0.939 5.262 4.320 0.004 0.000 0.314 40 A C -0.220 177.349 177.584 -0.024 0.000 1.164 40 A CA 0.136 52.154 52.037 -0.032 0.000 0.822 40 A CB 0.751 19.744 19.000 -0.013 0.000 1.130 40 A HN 1.634 nan 8.150 nan 0.000 0.496 41 A N 0.660 123.503 122.820 0.038 0.000 2.581 41 A HA 0.699 5.022 4.320 0.004 0.000 0.290 41 A C -1.585 176.118 177.584 0.199 0.000 1.119 41 A CA -0.460 51.643 52.037 0.110 0.000 0.670 41 A CB 0.621 19.687 19.000 0.109 0.000 1.280 41 A HN 1.601 nan 8.150 nan 0.000 0.425 42 F N 1.136 121.149 119.950 0.106 0.000 2.444 42 F HA 0.571 5.100 4.527 0.003 0.000 0.342 42 F C -0.373 175.523 175.800 0.159 0.000 1.121 42 F CA -0.631 57.433 58.000 0.107 0.000 0.997 42 F CB 1.432 40.471 39.000 0.064 0.000 1.130 42 F HN 0.548 nan 8.300 nan 0.000 0.454 43 D N 3.978 124.079 120.400 -0.499 0.000 2.441 43 D HA 0.085 4.727 4.640 0.004 0.000 0.221 43 D C 1.276 177.203 176.300 -0.622 0.000 1.156 43 D CA 0.102 53.905 54.000 -0.328 0.000 0.896 43 D CB 0.917 41.694 40.800 -0.039 0.000 1.028 43 D HN 0.651 nan 8.370 nan 0.000 0.509 44 T N 0.956 115.300 114.554 -0.351 0.000 3.052 44 T HA -0.195 4.157 4.350 0.004 0.000 0.270 44 T C 1.485 176.088 174.700 -0.163 0.000 1.147 44 T CA 0.927 62.946 62.100 -0.136 0.000 1.089 44 T CB -0.071 68.816 68.868 0.031 0.000 0.875 44 T HN 0.383 nan 8.240 nan 0.000 0.541 45 K N 1.028 121.289 120.400 -0.232 0.000 2.166 45 K HA -0.023 4.299 4.320 0.004 0.000 0.201 45 K C 2.205 178.698 176.600 -0.179 0.000 1.052 45 K CA 1.414 57.594 56.287 -0.179 0.000 0.969 45 K CB -0.013 32.377 32.500 -0.185 0.000 0.761 45 K HN 0.568 nan 8.250 nan 0.000 0.459 46 T N -3.926 110.482 114.554 -0.244 0.000 3.014 46 T HA 0.217 4.569 4.350 0.004 0.000 0.250 46 T C 1.261 175.698 174.700 -0.437 0.000 1.060 46 T CA 0.487 62.378 62.100 -0.348 0.000 1.040 46 T CB 0.606 69.245 68.868 -0.382 0.000 0.971 46 T HN 0.313 nan 8.240 nan 0.000 0.497 47 G N 1.234 109.828 108.800 -0.344 0.000 2.148 47 G HA2 -0.222 3.741 3.960 0.004 0.000 0.254 47 G HA3 -0.222 3.741 3.960 0.004 0.000 0.254 47 G C -0.118 174.753 174.900 -0.049 0.000 0.981 47 G CA 0.254 45.258 45.100 -0.160 0.000 0.670 47 G HN 0.796 nan 8.290 nan 0.000 0.528 48 H N -0.389 118.504 119.070 -0.294 0.000 2.573 48 H HA 0.563 5.121 4.556 0.003 0.000 0.351 48 H C 0.620 175.800 175.328 -0.248 0.000 1.163 48 H CA -1.161 54.812 56.048 -0.124 0.000 1.205 48 H CB 1.087 30.918 29.762 0.115 0.000 1.605 48 H HN 0.078 nan 8.280 nan 0.000 0.525 49 R N 1.297 121.818 120.500 0.035 0.000 2.582 49 R HA 0.302 4.645 4.340 0.004 0.000 0.271 49 R C -0.461 175.792 176.300 -0.077 0.000 1.078 49 R CA -0.293 55.827 56.100 0.034 0.000 1.127 49 R CB 1.105 31.456 30.300 0.084 0.000 1.038 49 R HN 0.455 nan 8.270 nan 0.000 0.500 50 V N -2.308 117.599 119.914 -0.012 0.000 3.202 50 V HA 0.801 4.923 4.120 0.004 0.000 0.306 50 V C -1.224 174.871 176.094 0.001 0.000 1.283 50 V CA -1.241 61.052 62.300 -0.011 0.000 1.065 50 V CB 1.976 33.836 31.823 0.061 0.000 1.079 50 V HN 0.806 nan 8.190 nan 0.000 0.448 51 A N 1.097 123.925 122.820 0.013 0.000 2.258 51 A HA 0.817 5.139 4.320 0.004 0.000 0.316 51 A C -0.605 176.999 177.584 0.033 0.000 1.279 51 A CA -0.603 51.451 52.037 0.028 0.000 0.876 51 A CB 0.957 19.985 19.000 0.046 0.000 1.170 51 A HN 1.346 nan 8.150 nan 0.000 0.520 52 V N 3.809 123.756 119.914 0.055 0.000 2.350 52 V HA 0.372 4.495 4.120 0.004 0.000 0.276 52 V C 0.264 176.543 176.094 0.308 0.000 1.028 52 V CA -0.504 61.875 62.300 0.131 0.000 0.860 52 V CB 1.298 33.213 31.823 0.153 0.000 0.990 52 V HN 0.847 nan 8.190 nan 0.000 0.453 53 K N 4.836 125.354 120.400 0.197 0.000 2.274 53 K HA 0.465 4.788 4.320 0.004 0.000 0.262 53 K C -0.682 175.864 176.600 -0.091 0.000 0.961 53 K CA -0.748 55.621 56.287 0.137 0.000 0.833 53 K CB 1.498 34.048 32.500 0.084 0.000 1.102 53 K HN 0.645 nan 8.250 nan 0.000 0.436 54 K N 5.552 125.747 120.400 -0.342 0.000 2.263 54 K HA 0.187 4.509 4.320 0.004 0.000 0.272 54 K C -0.558 175.680 176.600 -0.603 0.000 1.033 54 K CA -0.731 55.073 56.287 -0.805 0.000 0.884 54 K CB 0.694 32.368 32.500 -1.376 0.000 1.107 54 K HN 0.415 nan 8.250 nan 0.000 0.460 55 L N 2.778 123.683 121.223 -0.530 0.000 2.483 55 L HA 0.050 4.392 4.340 0.004 0.000 0.276 55 L C -0.009 176.604 176.870 -0.429 0.000 1.213 55 L CA 0.792 55.386 54.840 -0.409 0.000 0.843 55 L CB 1.241 43.082 42.059 -0.363 0.000 1.107 55 L HN 0.594 nan 8.230 nan 0.000 0.487 56 S N 4.669 120.163 115.700 -0.343 0.000 2.400 56 S HA 0.260 4.732 4.470 0.004 0.000 0.295 56 S C -0.306 174.140 174.600 -0.257 0.000 1.113 56 S CA -0.740 57.285 58.200 -0.292 0.000 1.064 56 S CB -0.035 63.028 63.200 -0.229 0.000 0.990 56 S HN 0.626 nan 8.310 nan 0.000 0.502 57 R N 0.746 121.070 120.500 -0.293 0.000 2.711 57 R HA -0.177 4.165 4.340 0.004 0.000 0.253 57 R C -2.618 173.463 176.300 -0.365 0.000 0.879 57 R CA 0.015 55.939 56.100 -0.292 0.000 0.686 57 R CB -2.100 28.065 30.300 -0.225 0.000 1.618 57 R HN 0.344 nan 8.270 nan 0.000 0.525 58 P HA -0.143 nan 4.420 nan 0.000 0.218 58 P C 0.138 176.848 177.300 -0.982 0.000 1.146 58 P CA 1.358 63.883 63.100 -0.958 0.000 0.813 58 P CB 0.063 30.802 31.700 -1.603 0.000 0.778 59 F N -1.682 118.210 119.950 -0.098 0.000 2.879 59 F HA 0.358 4.887 4.527 0.004 0.000 0.354 59 F C 1.772 177.515 175.800 -0.094 0.000 1.291 59 F CA -0.652 57.311 58.000 -0.062 0.000 1.238 59 F CB -0.730 38.222 39.000 -0.079 0.000 1.005 59 F HN -0.145 nan 8.300 nan 0.000 0.508 60 Q N 1.093 120.823 119.800 -0.117 0.000 2.079 60 Q HA -0.055 4.287 4.340 0.004 0.000 0.200 60 Q C 0.686 176.604 176.000 -0.137 0.000 0.974 60 Q CA 1.386 57.061 55.803 -0.213 0.000 0.840 60 Q CB 0.397 28.839 28.738 -0.494 0.000 0.898 60 Q HN 0.513 nan 8.270 nan 0.000 0.430 61 S N -2.456 113.194 115.700 -0.082 0.000 2.685 61 S HA 0.329 4.801 4.470 0.004 0.000 0.282 61 S C 0.768 175.446 174.600 0.130 0.000 1.159 61 S CA -0.854 57.368 58.200 0.037 0.000 0.833 61 S CB 0.324 63.558 63.200 0.056 0.000 1.151 61 S HN 0.228 nan 8.310 nan 0.000 0.485 62 I N 0.861 121.512 120.570 0.135 0.000 2.163 62 I HA -0.183 3.989 4.170 0.004 0.000 0.243 62 I C 2.107 178.263 176.117 0.066 0.000 1.085 62 I CA 1.456 62.860 61.300 0.174 0.000 1.347 62 I CB -0.409 37.708 38.000 0.195 0.000 1.044 62 I HN 0.625 nan 8.210 nan 0.000 0.408 63 I N -0.022 120.592 120.570 0.073 0.000 2.151 63 I HA -0.361 3.811 4.170 0.004 0.000 0.243 63 I C 2.533 178.626 176.117 -0.040 0.000 1.080 63 I CA 1.729 63.031 61.300 0.003 0.000 1.339 63 I CB -0.735 37.289 38.000 0.040 0.000 1.039 63 I HN 0.288 nan 8.210 nan 0.000 0.409 64 H N 0.501 119.527 119.070 -0.073 0.000 2.357 64 H HA -0.047 4.511 4.556 0.004 0.000 0.301 64 H C 2.290 177.556 175.328 -0.104 0.000 1.082 64 H CA 1.474 57.463 56.048 -0.098 0.000 1.342 64 H CB -0.356 29.344 29.762 -0.104 0.000 1.389 64 H HN 0.333 nan 8.280 nan 0.000 0.511 65 A N 1.017 123.909 122.820 0.121 0.000 1.865 65 A HA -0.253 4.069 4.320 0.004 0.000 0.217 65 A C 2.203 179.783 177.584 -0.006 0.000 1.191 65 A CA 1.994 54.173 52.037 0.236 0.000 0.623 65 A CB -0.545 18.697 19.000 0.404 0.000 0.826 65 A HN 0.404 nan 8.150 nan 0.000 0.444 66 K N -0.605 119.532 120.400 -0.438 0.000 2.097 66 K HA -0.178 4.144 4.320 0.004 0.000 0.206 66 K C 2.332 178.748 176.600 -0.307 0.000 1.049 66 K CA 1.566 57.329 56.287 -0.872 0.000 0.933 66 K CB -0.185 31.628 32.500 -1.144 0.000 0.717 66 K HN 0.442 nan 8.250 nan 0.000 0.442 67 R N -0.102 120.280 120.500 -0.196 0.000 2.092 67 R HA -0.086 4.256 4.340 0.004 0.000 0.231 67 R C 1.905 178.161 176.300 -0.073 0.000 1.119 67 R CA 1.882 57.910 56.100 -0.120 0.000 0.970 67 R CB -0.216 29.982 30.300 -0.170 0.000 0.864 67 R HN 0.180 nan 8.270 nan 0.000 0.440 68 T N -0.036 114.482 114.554 -0.061 0.000 2.708 68 T HA -0.200 4.152 4.350 0.004 0.000 0.266 68 T C 1.307 176.041 174.700 0.056 0.000 1.037 68 T CA 1.536 63.614 62.100 -0.038 0.000 1.146 68 T CB -0.444 68.363 68.868 -0.100 0.000 0.865 68 T HN 0.369 nan 8.240 nan 0.000 0.435 69 Y N 2.069 122.361 120.300 -0.013 0.000 2.224 69 Y HA -0.090 4.462 4.550 0.003 0.000 0.289 69 Y C 2.621 178.432 175.900 -0.147 0.000 1.146 69 Y CA 1.381 59.468 58.100 -0.022 0.000 1.182 69 Y CB -0.230 38.245 38.460 0.025 0.000 0.983 69 Y HN -0.012 nan 8.280 nan 0.000 0.524 70 R N 0.433 120.853 120.500 -0.134 0.000 2.081 70 R HA -0.207 4.135 4.340 0.004 0.000 0.235 70 R C 2.368 178.610 176.300 -0.096 0.000 1.131 70 R CA 1.874 57.922 56.100 -0.085 0.000 0.960 70 R CB -0.406 30.004 30.300 0.184 0.000 0.856 70 R HN 0.561 nan 8.270 nan 0.000 0.436 71 E N 0.147 120.297 120.200 -0.083 0.000 2.077 71 E HA -0.215 4.137 4.350 0.004 0.000 0.193 71 E C 1.970 178.494 176.600 -0.127 0.000 0.989 71 E CA 1.101 57.445 56.400 -0.093 0.000 0.800 71 E CB -0.070 29.584 29.700 -0.076 0.000 0.746 71 E HN 0.263 nan 8.360 nan 0.000 0.452 72 L N 1.270 122.412 121.223 -0.136 0.000 2.046 72 L HA -0.127 4.215 4.340 0.004 0.000 0.208 72 L C 2.279 179.054 176.870 -0.158 0.000 1.077 72 L CA 1.638 56.402 54.840 -0.127 0.000 0.747 72 L CB -0.423 41.596 42.059 -0.068 0.000 0.896 72 L HN 0.041 nan 8.230 nan 0.000 0.432 73 R N -0.700 119.625 120.500 -0.292 0.000 2.096 73 R HA -0.112 4.230 4.340 0.004 0.000 0.235 73 R C 2.160 178.451 176.300 -0.016 0.000 1.127 73 R CA 1.445 57.409 56.100 -0.228 0.000 0.968 73 R CB -1.126 28.844 30.300 -0.551 0.000 0.861 73 R HN 0.357 nan 8.270 nan 0.000 0.440 74 L N 0.633 121.813 121.223 -0.073 0.000 2.027 74 L HA -0.104 4.239 4.340 0.004 0.000 0.206 74 L C 1.968 178.683 176.870 -0.258 0.000 1.074 74 L CA 1.517 56.226 54.840 -0.218 0.000 0.745 74 L CB -0.586 41.333 42.059 -0.234 0.000 0.898 74 L HN 0.005 nan 8.230 nan 0.000 0.433 75 L N -0.241 120.862 121.223 -0.200 0.000 2.083 75 L HA -0.178 4.164 4.340 0.004 0.000 0.209 75 L C 2.464 179.310 176.870 -0.041 0.000 1.083 75 L CA 1.619 56.366 54.840 -0.155 0.000 0.752 75 L CB -1.031 40.953 42.059 -0.124 0.000 0.899 75 L HN 0.288 nan 8.230 nan 0.000 0.433 76 K N -1.715 118.695 120.400 0.016 0.000 2.148 76 K HA -0.163 4.159 4.320 0.004 0.000 0.204 76 K C 2.042 178.717 176.600 0.124 0.000 1.050 76 K CA 0.830 57.193 56.287 0.127 0.000 0.942 76 K CB -0.199 32.397 32.500 0.159 0.000 0.724 76 K HN 0.409 nan 8.250 nan 0.000 0.446 77 H N -0.120 118.932 119.070 -0.030 0.000 2.512 77 H HA 0.088 4.646 4.556 0.004 0.000 0.279 77 H C 0.095 175.426 175.328 0.006 0.000 0.999 77 H CA 0.277 56.305 56.048 -0.033 0.000 1.283 77 H CB 0.412 30.069 29.762 -0.174 0.000 1.421 77 H HN -0.002 nan 8.280 nan 0.000 0.554 78 M N 2.202 121.806 119.600 0.005 0.000 2.341 78 M HA 0.093 4.575 4.480 0.004 0.000 0.336 78 M C -0.452 175.871 176.300 0.037 0.000 1.489 78 M CA 0.722 56.066 55.300 0.074 0.000 1.278 78 M CB 0.065 32.657 32.600 -0.013 0.000 1.657 78 M HN 0.012 nan 8.290 nan 0.000 0.455 79 K N 2.975 123.393 120.400 0.029 0.000 2.646 79 K HA 0.418 4.740 4.320 0.004 0.000 0.210 79 K C -1.179 175.236 176.600 -0.308 0.000 1.020 79 K CA -0.383 55.852 56.287 -0.088 0.000 1.040 79 K CB 1.301 33.777 32.500 -0.041 0.000 1.253 79 K HN 0.622 nan 8.250 nan 0.000 0.532 80 H N -0.363 118.422 119.070 -0.475 0.000 3.085 80 H HA 0.109 4.667 4.556 0.004 0.000 0.356 80 H C 0.097 175.246 175.328 -0.299 0.000 1.178 80 H CA -0.447 55.253 56.048 -0.581 0.000 1.214 80 H CB 1.517 30.606 29.762 -1.122 0.000 1.881 80 H HN 0.377 nan 8.280 nan 0.000 0.538 81 E N 1.823 121.678 120.200 -0.574 0.000 2.267 81 E HA -0.158 4.194 4.350 0.004 0.000 0.197 81 E C 0.226 176.743 176.600 -0.137 0.000 0.998 81 E CA 1.444 57.653 56.400 -0.318 0.000 0.830 81 E CB 0.059 29.557 29.700 -0.337 0.000 0.751 81 E HN 0.551 nan 8.360 nan 0.000 0.491 82 N N -0.522 118.219 118.700 0.067 0.000 2.238 82 N HA 0.091 4.833 4.740 0.004 0.000 0.222 82 N C -1.312 174.258 175.510 0.099 0.000 1.133 82 N CA -0.239 52.874 53.050 0.105 0.000 0.854 82 N CB 1.324 39.869 38.487 0.096 0.000 1.041 82 N HN -0.159 nan 8.380 nan 0.000 0.510 83 V N 1.508 121.492 119.914 0.116 0.000 2.760 83 V HA 0.381 4.503 4.120 0.004 0.000 0.309 83 V C -0.265 175.895 176.094 0.111 0.000 1.077 83 V CA -1.361 61.020 62.300 0.135 0.000 0.910 83 V CB 1.581 33.512 31.823 0.181 0.000 1.008 83 V HN 0.021 nan 8.190 nan 0.000 0.424 84 I N 1.985 122.646 120.570 0.151 0.000 2.692 84 I HA 0.657 4.829 4.170 0.004 0.000 0.284 84 I C 0.810 176.970 176.117 0.073 0.000 1.159 84 I CA 0.432 61.798 61.300 0.109 0.000 1.423 84 I CB -0.273 37.803 38.000 0.126 0.000 1.380 84 I HN 0.667 nan 8.210 nan 0.000 0.580 85 G N 5.012 113.845 108.800 0.055 0.000 2.568 85 G HA2 0.599 4.561 3.960 0.004 0.000 0.313 85 G HA3 0.599 4.561 3.960 0.004 0.000 0.313 85 G C -1.184 173.757 174.900 0.069 0.000 1.227 85 G CA -1.143 43.984 45.100 0.045 0.000 0.979 85 G HN 0.782 nan 8.290 nan 0.000 0.486 86 L N 1.679 122.959 121.223 0.095 0.000 2.325 86 L HA 0.263 4.606 4.340 0.004 0.000 0.284 86 L C 1.071 178.079 176.870 0.231 0.000 1.089 86 L CA -0.486 54.415 54.840 0.102 0.000 0.836 86 L CB 0.737 42.842 42.059 0.077 0.000 1.184 86 L HN 0.530 nan 8.230 nan 0.000 0.444 87 L N 3.106 124.439 121.223 0.184 0.000 2.095 87 L HA 0.065 4.407 4.340 0.004 0.000 0.204 87 L C 0.222 177.327 176.870 0.391 0.000 1.080 87 L CA 0.899 55.898 54.840 0.264 0.000 0.759 87 L CB -0.017 42.175 42.059 0.222 0.000 0.914 87 L HN 0.640 nan 8.230 nan 0.000 0.439 88 D N -2.172 118.319 120.400 0.152 0.000 2.648 88 D HA 0.416 5.058 4.640 0.004 0.000 0.244 88 D C -1.649 174.455 176.300 -0.328 0.000 1.244 88 D CA -0.245 53.767 54.000 0.020 0.000 0.772 88 D CB 2.547 43.571 40.800 0.374 0.000 1.379 88 D HN -0.264 nan 8.370 nan 0.000 0.428 89 V N 3.217 122.844 119.914 -0.478 0.000 2.733 89 V HA 0.904 5.027 4.120 0.004 0.000 0.306 89 V C -1.693 174.387 176.094 -0.023 0.000 1.084 89 V CA -0.421 61.662 62.300 -0.361 0.000 0.905 89 V CB 1.078 32.606 31.823 -0.491 0.000 1.010 89 V HN 0.572 nan 8.190 nan 0.000 0.424 90 F N 2.550 122.563 119.950 0.105 0.000 2.745 90 F HA 0.932 5.461 4.527 0.003 0.000 0.316 90 F C -0.783 175.232 175.800 0.358 0.000 1.155 90 F CA -0.475 57.655 58.000 0.217 0.000 0.937 90 F CB 1.699 40.845 39.000 0.245 0.000 1.361 90 F HN 0.615 nan 8.300 nan 0.000 0.472 91 T N 0.973 115.955 114.554 0.714 0.000 3.041 91 T HA 0.457 4.809 4.350 0.004 0.000 0.321 91 T C -2.510 172.420 174.700 0.384 0.000 1.184 91 T CA -1.502 60.976 62.100 0.630 0.000 1.050 91 T CB 1.966 71.220 68.868 0.644 0.000 1.159 91 T HN 0.575 nan 8.240 nan 0.000 0.469 92 P HA 0.174 nan 4.420 nan 0.000 0.233 92 P C 0.564 177.716 177.300 -0.247 0.000 1.167 92 P CA 0.083 62.833 63.100 -0.584 0.000 0.770 92 P CB -0.163 31.290 31.700 -0.412 0.000 0.837 93 A N 0.988 123.848 122.820 0.066 0.000 2.520 93 A HA 0.051 4.373 4.320 0.004 0.000 0.235 93 A C 1.357 179.004 177.584 0.104 0.000 1.065 93 A CA 0.128 52.240 52.037 0.125 0.000 0.764 93 A CB 0.076 19.261 19.000 0.308 0.000 1.002 93 A HN -0.069 nan 8.150 nan 0.000 0.502 94 R N -0.015 120.527 120.500 0.070 0.000 2.362 94 R HA 0.135 4.477 4.340 0.004 0.000 0.227 94 R C 0.000 176.364 176.300 0.105 0.000 0.905 94 R CA 1.040 57.185 56.100 0.075 0.000 1.067 94 R CB -0.340 29.981 30.300 0.036 0.000 1.078 94 R HN 1.002 nan 8.270 nan 0.000 0.516 95 S N -2.250 113.499 115.700 0.081 0.000 2.636 95 S HA 0.102 4.574 4.470 0.004 0.000 0.266 95 S C 0.315 174.697 174.600 -0.363 0.000 1.147 95 S CA -0.829 57.360 58.200 -0.018 0.000 0.815 95 S CB 0.463 63.647 63.200 -0.027 0.000 1.119 95 S HN -0.065 nan 8.310 nan 0.000 0.470 96 L N 1.814 122.662 121.223 -0.624 0.000 2.046 96 L HA 0.098 4.440 4.340 0.004 0.000 0.208 96 L C 2.603 179.299 176.870 -0.290 0.000 1.077 96 L CA 2.691 57.069 54.840 -0.769 0.000 0.747 96 L CB -1.161 40.572 42.059 -0.542 0.000 0.896 96 L HN 1.039 nan 8.230 nan 0.000 0.432 97 E N 0.197 120.290 120.200 -0.179 0.000 2.136 97 E HA -0.315 4.037 4.350 0.004 0.000 0.202 97 E C 1.510 178.073 176.600 -0.062 0.000 1.019 97 E CA 2.044 58.386 56.400 -0.096 0.000 0.819 97 E CB -0.201 29.461 29.700 -0.064 0.000 0.739 97 E HN 0.844 nan 8.360 nan 0.000 0.458 98 E N -0.565 119.610 120.200 -0.041 0.000 2.498 98 E HA 0.036 4.389 4.350 0.004 0.000 0.203 98 E C 0.111 176.757 176.600 0.075 0.000 1.013 98 E CA -0.656 55.749 56.400 0.007 0.000 0.927 98 E CB -0.233 29.475 29.700 0.014 0.000 1.012 98 E HN 0.106 nan 8.360 nan 0.000 0.482 99 F N 2.526 122.388 119.950 -0.146 0.000 2.602 99 F HA 0.049 4.579 4.527 0.004 0.000 0.385 99 F C 0.679 176.482 175.800 0.005 0.000 1.063 99 F CA 0.256 58.207 58.000 -0.082 0.000 1.233 99 F CB 0.447 39.284 39.000 -0.271 0.000 1.067 99 F HN -0.035 nan 8.300 nan 0.000 0.564 100 N N 2.381 120.979 118.700 -0.169 0.000 2.011 100 N HA -0.023 4.720 4.740 0.004 0.000 0.254 100 N C -1.092 174.305 175.510 -0.190 0.000 1.205 100 N CA 0.021 52.972 53.050 -0.165 0.000 0.783 100 N CB 0.609 39.061 38.487 -0.058 0.000 1.472 100 N HN 0.537 nan 8.380 nan 0.000 0.524 101 D N 1.356 121.683 120.400 -0.121 0.000 2.185 101 D HA 0.394 5.036 4.640 0.004 0.000 0.247 101 D C -0.454 175.813 176.300 -0.055 0.000 1.027 101 D CA -0.225 53.675 54.000 -0.167 0.000 0.861 101 D CB 3.243 43.982 40.800 -0.102 0.000 1.202 101 D HN -0.261 nan 8.370 nan 0.000 0.453 102 V N 2.567 122.332 119.914 -0.249 0.000 2.483 102 V HA 0.270 4.392 4.120 0.004 0.000 0.297 102 V C -1.165 174.714 176.094 -0.358 0.000 1.027 102 V CA -0.748 61.490 62.300 -0.104 0.000 0.855 102 V CB 1.075 32.857 31.823 -0.068 0.000 0.995 102 V HN 0.416 nan 8.190 nan 0.000 0.424 103 Y N 4.824 124.877 120.300 -0.412 0.000 2.352 103 Y HA 0.697 5.249 4.550 0.003 0.000 0.339 103 Y C -0.045 175.490 175.900 -0.610 0.000 0.992 103 Y CA -0.721 56.991 58.100 -0.645 0.000 1.100 103 Y CB 1.744 39.459 38.460 -1.241 0.000 1.192 103 Y HN 0.422 nan 8.280 nan 0.000 0.458 104 L N 4.288 125.371 121.223 -0.232 0.000 2.341 104 L HA 0.746 5.088 4.340 0.004 0.000 0.278 104 L C -0.989 175.811 176.870 -0.116 0.000 1.005 104 L CA -1.126 53.602 54.840 -0.187 0.000 0.818 104 L CB 1.672 43.656 42.059 -0.125 0.000 1.259 104 L HN 0.302 nan 8.230 nan 0.000 0.418 105 V N 1.278 121.129 119.914 -0.106 0.000 2.495 105 V HA 0.715 4.837 4.120 0.004 0.000 0.298 105 V C 0.069 176.177 176.094 0.022 0.000 1.031 105 V CA -0.405 61.868 62.300 -0.044 0.000 0.871 105 V CB 1.899 33.690 31.823 -0.053 0.000 0.988 105 V HN 0.940 nan 8.190 nan 0.000 0.432 106 T N 0.194 114.781 114.554 0.055 0.000 2.865 106 T HA 0.567 4.919 4.350 0.004 0.000 0.294 106 T C -0.780 174.010 174.700 0.150 0.000 1.119 106 T CA -0.782 61.381 62.100 0.105 0.000 1.007 106 T CB 1.576 70.493 68.868 0.083 0.000 1.225 106 T HN 0.595 nan 8.240 nan 0.000 0.515 107 H N -0.061 119.045 119.070 0.062 0.000 2.683 107 H HA 0.531 5.089 4.556 0.004 0.000 0.339 107 H C -0.766 174.589 175.328 0.046 0.000 1.081 107 H CA -0.723 55.364 56.048 0.064 0.000 1.432 107 H CB 0.604 30.404 29.762 0.064 0.000 1.462 107 H HN 0.416 nan 8.280 nan 0.000 0.557 108 L N 5.743 126.815 121.223 -0.252 0.000 2.270 108 L HA 0.137 4.479 4.340 0.004 0.000 0.286 108 L C 1.121 177.889 176.870 -0.171 0.000 1.059 108 L CA 0.468 55.221 54.840 -0.145 0.000 0.839 108 L CB 0.287 42.271 42.059 -0.125 0.000 1.221 108 L HN 0.858 nan 8.230 nan 0.000 0.431 109 M N 1.500 121.080 119.600 -0.032 0.000 2.349 109 M HA 0.110 4.592 4.480 0.004 0.000 0.266 109 M C 1.227 177.523 176.300 -0.006 0.000 1.076 109 M CA 1.393 56.702 55.300 0.016 0.000 1.126 109 M CB 0.202 32.841 32.600 0.065 0.000 1.392 109 M HN 0.837 nan 8.290 nan 0.000 0.440 110 G N -0.660 108.131 108.800 -0.014 0.000 3.957 110 G HA2 0.227 4.190 3.960 0.004 0.000 0.131 110 G HA3 0.227 4.190 3.960 0.004 0.000 0.131 110 G C -0.693 174.202 174.900 -0.009 0.000 2.236 110 G CA -0.057 45.036 45.100 -0.011 0.000 1.096 110 G HN 0.652 nan 8.290 nan 0.000 0.322 111 A N 0.075 122.889 122.820 -0.009 0.000 2.608 111 A HA 0.642 4.964 4.320 0.004 0.000 0.292 111 A C -1.452 176.121 177.584 -0.019 0.000 1.066 111 A CA 0.411 52.441 52.037 -0.012 0.000 0.676 111 A CB 1.064 20.057 19.000 -0.011 0.000 1.277 111 A HN 1.125 nan 8.150 nan 0.000 0.413 112 D N 0.188 120.574 120.400 -0.023 0.000 2.383 112 D HA 0.342 4.984 4.640 0.004 0.000 0.248 112 D C 1.062 177.339 176.300 -0.039 0.000 1.170 112 D CA -0.638 53.341 54.000 -0.036 0.000 0.977 112 D CB 0.443 41.218 40.800 -0.042 0.000 1.120 112 D HN 0.384 nan 8.370 nan 0.000 0.481 113 L N 0.789 121.980 121.223 -0.054 0.000 2.081 113 L HA -0.207 4.135 4.340 0.004 0.000 0.212 113 L C 1.530 178.381 176.870 -0.031 0.000 1.080 113 L CA 1.833 56.644 54.840 -0.048 0.000 0.754 113 L CB -1.133 40.886 42.059 -0.066 0.000 0.893 113 L HN 0.406 nan 8.230 nan 0.000 0.433 114 N N 0.098 118.781 118.700 -0.029 0.000 2.069 114 N HA -0.192 4.550 4.740 0.004 0.000 0.191 114 N C 1.485 176.992 175.510 -0.005 0.000 1.031 114 N CA 1.623 54.669 53.050 -0.007 0.000 0.852 114 N CB -0.535 37.951 38.487 -0.001 0.000 1.018 114 N HN 0.510 nan 8.380 nan 0.000 0.423 115 N N 1.027 119.720 118.700 -0.011 0.000 2.381 115 N HA -0.050 4.693 4.740 0.004 0.000 0.182 115 N C 1.667 177.170 175.510 -0.013 0.000 1.025 115 N CA 0.380 53.424 53.050 -0.009 0.000 0.888 115 N CB 0.014 38.495 38.487 -0.010 0.000 0.965 115 N HN 0.246 nan 8.380 nan 0.000 0.438 116 I N 0.768 121.326 120.570 -0.019 0.000 2.162 116 I HA -0.146 4.026 4.170 0.004 0.000 0.238 116 I C 2.341 178.441 176.117 -0.029 0.000 1.076 116 I CA 0.681 61.964 61.300 -0.027 0.000 1.353 116 I CB -1.209 36.771 38.000 -0.034 0.000 1.063 116 I HN -0.138 nan 8.210 nan 0.000 0.408 117 V N 1.210 121.111 119.914 -0.021 0.000 2.324 117 V HA -0.323 3.799 4.120 0.004 0.000 0.250 117 V C 2.547 178.635 176.094 -0.009 0.000 1.060 117 V CA 2.095 64.387 62.300 -0.014 0.000 1.042 117 V CB -0.827 30.998 31.823 0.003 0.000 0.650 117 V HN 0.382 nan 8.190 nan 0.000 0.450 118 K N -1.273 119.125 120.400 -0.003 0.000 2.280 118 K HA -0.149 4.174 4.320 0.004 0.000 0.202 118 K C 1.946 178.543 176.600 -0.005 0.000 1.047 118 K CA 1.571 57.858 56.287 0.000 0.000 0.942 118 K CB -0.314 32.188 32.500 0.004 0.000 0.739 118 K HN 0.535 nan 8.250 nan 0.000 0.457 119 C N 0.383 119.676 119.300 -0.012 0.000 2.551 119 C HA 0.146 4.608 4.460 0.004 0.000 0.277 119 C C 0.202 175.181 174.990 -0.019 0.000 1.349 119 C CA -0.222 58.788 59.018 -0.014 0.000 1.750 119 C CB -0.317 27.413 27.740 -0.017 0.000 2.058 119 C HN 0.566 nan 8.230 nan 0.000 0.518 120 Q N -0.316 119.466 119.800 -0.029 0.000 2.633 120 Q HA 0.269 4.612 4.340 0.004 0.000 0.289 120 Q C -1.635 174.341 176.000 -0.041 0.000 0.940 120 Q CA -0.674 55.108 55.803 -0.036 0.000 0.785 120 Q CB 1.253 29.956 28.738 -0.058 0.000 1.467 120 Q HN 0.186 nan 8.270 nan 0.000 0.401 121 K N 1.492 121.874 120.400 -0.031 0.000 2.201 121 K HA 0.394 4.716 4.320 0.004 0.000 0.278 121 K C -0.973 175.603 176.600 -0.041 0.000 1.027 121 K CA -0.524 55.752 56.287 -0.018 0.000 0.909 121 K CB 0.636 33.140 32.500 0.006 0.000 1.062 121 K HN 0.460 nan 8.250 nan 0.000 0.465 122 L N 3.031 124.234 121.223 -0.035 0.000 2.375 122 L HA 0.252 4.594 4.340 0.004 0.000 0.271 122 L C 0.800 177.762 176.870 0.153 0.000 1.107 122 L CA -0.107 54.709 54.840 -0.040 0.000 0.806 122 L CB 1.196 43.249 42.059 -0.009 0.000 1.146 122 L HN 0.780 nan 8.230 nan 0.000 0.447 123 T N -2.885 111.929 114.554 0.432 0.000 2.918 123 T HA 0.183 4.536 4.350 0.004 0.000 0.283 123 T C 0.798 175.646 174.700 0.247 0.000 1.001 123 T CA -0.500 61.784 62.100 0.307 0.000 1.041 123 T CB 0.905 69.928 68.868 0.258 0.000 1.028 123 T HN 0.638 nan 8.240 nan 0.000 0.511 124 D N 0.282 120.780 120.400 0.164 0.000 2.190 124 D HA -0.158 4.484 4.640 0.004 0.000 0.200 124 D C 1.428 177.818 176.300 0.151 0.000 0.992 124 D CA 1.398 55.500 54.000 0.171 0.000 0.854 124 D CB -0.161 40.727 40.800 0.146 0.000 0.936 124 D HN 0.594 nan 8.370 nan 0.000 0.462 125 D N -0.828 119.623 120.400 0.084 0.000 2.097 125 D HA -0.163 4.479 4.640 0.004 0.000 0.195 125 D C 1.881 178.238 176.300 0.095 0.000 0.989 125 D CA 1.092 55.114 54.000 0.038 0.000 0.827 125 D CB -0.523 40.225 40.800 -0.087 0.000 0.966 125 D HN 0.505 nan 8.370 nan 0.000 0.456 126 H N 0.310 119.476 119.070 0.160 0.000 2.352 126 H HA -0.091 4.467 4.556 0.004 0.000 0.299 126 H C 2.330 177.759 175.328 0.169 0.000 1.097 126 H CA 1.160 57.310 56.048 0.171 0.000 1.311 126 H CB -0.206 29.629 29.762 0.121 0.000 1.377 126 H HN -0.037 nan 8.280 nan 0.000 0.504 127 V N 0.689 120.779 119.914 0.294 0.000 2.295 127 V HA -0.290 3.832 4.120 0.004 0.000 0.246 127 V C 2.235 178.512 176.094 0.306 0.000 1.049 127 V CA 1.883 64.341 62.300 0.262 0.000 1.024 127 V CB -0.607 31.378 31.823 0.271 0.000 0.648 127 V HN 0.458 nan 8.190 nan 0.000 0.447 128 Q N -0.950 119.005 119.800 0.259 0.000 2.014 128 Q HA -0.251 4.091 4.340 0.004 0.000 0.207 128 Q C 2.230 178.441 176.000 0.352 0.000 0.993 128 Q CA 2.356 58.276 55.803 0.196 0.000 0.850 128 Q CB -0.362 28.386 28.738 0.017 0.000 0.916 128 Q HN 0.606 nan 8.270 nan 0.000 0.417 129 F N 1.110 121.015 119.950 -0.075 0.000 2.126 129 F HA -0.197 4.332 4.527 0.004 0.000 0.299 129 F C 1.801 177.530 175.800 -0.120 0.000 1.096 129 F CA 1.288 59.001 58.000 -0.477 0.000 1.255 129 F CB -0.419 38.241 39.000 -0.566 0.000 0.997 129 F HN 0.000 nan 8.300 nan 0.000 0.479 130 L N -0.392 120.776 121.223 -0.092 0.000 1.994 130 L HA -0.265 4.077 4.340 0.004 0.000 0.208 130 L C 2.476 179.286 176.870 -0.100 0.000 1.071 130 L CA 0.932 55.672 54.840 -0.167 0.000 0.745 130 L CB -0.757 41.288 42.059 -0.023 0.000 0.892 130 L HN 0.073 nan 8.230 nan 0.000 0.431 131 I N -1.094 119.527 120.570 0.085 0.000 2.394 131 I HA -0.303 3.870 4.170 0.004 0.000 0.251 131 I C 2.471 178.548 176.117 -0.065 0.000 1.136 131 I CA 1.463 62.833 61.300 0.118 0.000 1.425 131 I CB -1.261 36.970 38.000 0.386 0.000 1.079 131 I HN 0.279 nan 8.210 nan 0.000 0.425 132 Y N 2.410 122.558 120.300 -0.253 0.000 2.097 132 Y HA -0.286 4.266 4.550 0.004 0.000 0.282 132 Y C 2.706 178.370 175.900 -0.393 0.000 1.152 132 Y CA 1.930 59.651 58.100 -0.630 0.000 1.136 132 Y CB -0.472 37.771 38.460 -0.361 0.000 0.975 132 Y HN 0.238 nan 8.280 nan 0.000 0.498 133 Q N -0.046 119.493 119.800 -0.435 0.000 2.124 133 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 133 Q C 2.363 178.145 176.000 -0.364 0.000 0.977 133 Q CA 2.098 57.629 55.803 -0.453 0.000 0.850 133 Q CB -0.258 28.211 28.738 -0.448 0.000 0.901 133 Q HN 0.574 nan 8.270 nan 0.000 0.429 134 I N 0.648 121.036 120.570 -0.303 0.000 2.127 134 I HA -0.313 3.859 4.170 0.004 0.000 0.241 134 I C 2.175 178.125 176.117 -0.278 0.000 1.075 134 I CA 1.250 62.401 61.300 -0.249 0.000 1.334 134 I CB -0.309 37.579 38.000 -0.187 0.000 1.040 134 I HN 0.195 nan 8.210 nan 0.000 0.405 135 L N 0.129 121.162 121.223 -0.317 0.000 2.141 135 L HA -0.184 4.159 4.340 0.004 0.000 0.209 135 L C 2.731 179.398 176.870 -0.339 0.000 1.094 135 L CA 1.108 55.766 54.840 -0.304 0.000 0.763 135 L CB -0.554 41.318 42.059 -0.313 0.000 0.908 135 L HN 0.213 nan 8.230 nan 0.000 0.437 136 R N 0.315 120.544 120.500 -0.452 0.000 2.066 136 R HA -0.122 4.220 4.340 0.004 0.000 0.232 136 R C 2.261 178.418 176.300 -0.237 0.000 1.131 136 R CA 1.506 57.398 56.100 -0.347 0.000 0.955 136 R CB -0.444 29.577 30.300 -0.465 0.000 0.851 136 R HN 0.343 nan 8.270 nan 0.000 0.432 137 G N 0.483 109.126 108.800 -0.261 0.000 2.421 137 G HA2 -0.182 3.780 3.960 0.004 0.000 0.217 137 G HA3 -0.182 3.780 3.960 0.004 0.000 0.217 137 G C 1.205 175.910 174.900 -0.326 0.000 1.143 137 G CA 0.137 44.980 45.100 -0.429 0.000 0.784 137 G HN 0.204 nan 8.290 nan 0.000 0.541 138 L N 0.680 121.712 121.223 -0.319 0.000 2.093 138 L HA 0.132 4.474 4.340 0.004 0.000 0.208 138 L C 2.652 179.237 176.870 -0.475 0.000 1.085 138 L CA 1.614 56.183 54.840 -0.452 0.000 0.755 138 L CB -0.427 41.354 42.059 -0.464 0.000 0.904 138 L HN 0.200 nan 8.230 nan 0.000 0.435 139 K N -1.563 118.675 120.400 -0.270 0.000 2.057 139 K HA -0.274 4.048 4.320 0.004 0.000 0.207 139 K C 2.329 178.891 176.600 -0.064 0.000 1.049 139 K CA 1.835 58.050 56.287 -0.120 0.000 0.931 139 K CB -0.394 32.077 32.500 -0.049 0.000 0.714 139 K HN 0.336 nan 8.250 nan 0.000 0.440 140 Y N 1.413 121.565 120.300 -0.247 0.000 2.145 140 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 140 Y C 1.905 177.751 175.900 -0.091 0.000 1.145 140 Y CA 1.858 59.836 58.100 -0.205 0.000 1.148 140 Y CB -0.169 37.982 38.460 -0.515 0.000 0.981 140 Y HN 0.005 nan 8.280 nan 0.000 0.507 141 I N -0.272 120.262 120.570 -0.061 0.000 2.142 141 I HA -0.387 3.785 4.170 0.004 0.000 0.240 141 I C 2.260 178.430 176.117 0.089 0.000 1.078 141 I CA 2.023 63.334 61.300 0.018 0.000 1.343 141 I CB -0.663 37.410 38.000 0.121 0.000 1.046 141 I HN 0.365 nan 8.210 nan 0.000 0.405 142 H N -0.131 118.943 119.070 0.007 0.000 2.423 142 H HA -0.118 4.440 4.556 0.004 0.000 0.297 142 H C 2.485 177.817 175.328 0.006 0.000 1.075 142 H CA 1.139 57.202 56.048 0.025 0.000 1.342 142 H CB 0.030 29.812 29.762 0.033 0.000 1.395 142 H HN 0.398 nan 8.280 nan 0.000 0.530 143 S N 0.638 116.388 115.700 0.082 0.000 2.447 143 S HA -0.035 4.438 4.470 0.004 0.000 0.233 143 S C 1.988 176.598 174.600 0.016 0.000 1.006 143 S CA 0.624 58.843 58.200 0.032 0.000 0.957 143 S CB 0.056 63.248 63.200 -0.013 0.000 0.773 143 S HN 0.405 nan 8.310 nan 0.000 0.507 144 A N 0.614 123.430 122.820 -0.006 0.000 2.379 144 A HA 0.393 4.716 4.320 0.004 0.000 0.236 144 A C 0.342 178.000 177.584 0.124 0.000 1.272 144 A CA 0.196 52.261 52.037 0.047 0.000 0.886 144 A CB -0.523 18.472 19.000 -0.009 0.000 0.962 144 A HN 0.366 nan 8.150 nan 0.000 0.504 145 D N -1.158 119.309 120.400 0.111 0.000 2.800 145 D HA -0.141 4.501 4.640 0.004 0.000 0.232 145 D C -0.374 176.018 176.300 0.153 0.000 1.137 145 D CA 1.023 55.090 54.000 0.111 0.000 0.718 145 D CB -1.423 39.429 40.800 0.086 0.000 1.084 145 D HN 0.582 nan 8.370 nan 0.000 0.432 146 I N 0.385 121.065 120.570 0.184 0.000 2.493 146 I HA 0.465 4.637 4.170 0.004 0.000 0.298 146 I C 0.400 176.674 176.117 0.262 0.000 0.998 146 I CA -0.947 60.487 61.300 0.224 0.000 1.137 146 I CB 1.658 39.784 38.000 0.210 0.000 1.310 146 I HN -0.127 nan 8.210 nan 0.000 0.445 147 I N 4.370 125.083 120.570 0.237 0.000 2.436 147 I HA 0.217 4.389 4.170 0.004 0.000 0.289 147 I C 1.025 177.279 176.117 0.228 0.000 1.010 147 I CA -0.669 60.768 61.300 0.228 0.000 1.098 147 I CB 1.760 39.863 38.000 0.171 0.000 1.266 147 I HN 0.698 nan 8.210 nan 0.000 0.434 148 H N 7.353 126.474 119.070 0.084 0.000 2.293 148 H HA -0.088 4.470 4.556 0.004 0.000 0.300 148 H C 0.941 176.254 175.328 -0.026 0.000 1.082 148 H CA 2.360 58.341 56.048 -0.112 0.000 1.308 148 H CB 0.462 30.011 29.762 -0.355 0.000 1.375 148 H HN 0.662 nan 8.280 nan 0.000 0.495 149 R N -0.905 119.694 120.500 0.166 0.000 3.785 149 R HA -0.197 4.145 4.340 0.004 0.000 0.476 149 R C -0.231 176.122 176.300 0.089 0.000 0.905 149 R CA 1.324 57.467 56.100 0.072 0.000 1.412 149 R CB -1.758 28.563 30.300 0.036 0.000 2.077 149 R HN 0.378 nan 8.270 nan 0.000 0.504 150 D N 0.372 120.945 120.400 0.289 0.000 2.940 150 D HA 0.274 4.916 4.640 0.004 0.000 0.366 150 D C -0.444 175.918 176.300 0.102 0.000 1.446 150 D CA -0.231 53.873 54.000 0.174 0.000 0.780 150 D CB 0.388 41.242 40.800 0.090 0.000 1.206 150 D HN 0.114 nan 8.370 nan 0.000 0.454 151 L N 1.777 122.962 121.223 -0.063 0.000 2.455 151 L HA 0.254 4.596 4.340 0.004 0.000 0.272 151 L C 0.494 177.232 176.870 -0.220 0.000 1.174 151 L CA 0.612 55.272 54.840 -0.301 0.000 0.869 151 L CB 0.373 42.255 42.059 -0.296 0.000 1.130 151 L HN 0.159 nan 8.230 nan 0.000 0.474 152 K N 1.897 122.087 120.400 -0.351 0.000 2.642 152 K HA 0.362 4.685 4.320 0.004 0.000 0.290 152 K C -2.795 173.520 176.600 -0.475 0.000 1.006 152 K CA -1.531 54.378 56.287 -0.631 0.000 0.869 152 K CB 1.063 33.237 32.500 -0.544 0.000 1.499 152 K HN -0.074 nan 8.250 nan 0.000 0.403 153 P HA -0.245 nan 4.420 nan 0.000 0.217 153 P C 1.191 178.385 177.300 -0.177 0.000 1.148 153 P CA 1.964 64.906 63.100 -0.263 0.000 0.828 153 P CB 0.076 31.665 31.700 -0.185 0.000 0.783 154 S N -2.067 113.529 115.700 -0.172 0.000 2.474 154 S HA -0.043 4.429 4.470 0.004 0.000 0.235 154 S C 1.409 175.948 174.600 -0.101 0.000 0.997 154 S CA 0.797 58.931 58.200 -0.109 0.000 0.949 154 S CB -0.922 62.223 63.200 -0.092 0.000 0.766 154 S HN 0.073 nan 8.310 nan 0.000 0.517 155 N N 1.178 119.798 118.700 -0.132 0.000 2.279 155 N HA 0.381 5.123 4.740 0.004 0.000 0.226 155 N C -0.976 174.460 175.510 -0.123 0.000 1.126 155 N CA 0.093 53.081 53.050 -0.103 0.000 0.846 155 N CB 0.343 38.769 38.487 -0.102 0.000 1.050 155 N HN 0.464 nan 8.380 nan 0.000 0.502 156 L N 0.652 121.804 121.223 -0.119 0.000 2.372 156 L HA 0.602 4.945 4.340 0.004 0.000 0.273 156 L C -0.298 176.528 176.870 -0.074 0.000 0.989 156 L CA -0.849 53.923 54.840 -0.113 0.000 0.841 156 L CB 1.777 43.752 42.059 -0.139 0.000 1.225 156 L HN -0.105 nan 8.230 nan 0.000 0.414 157 A N 3.924 126.713 122.820 -0.052 0.000 2.301 157 A HA 0.826 5.148 4.320 0.004 0.000 0.312 157 A C -0.515 177.047 177.584 -0.037 0.000 1.182 157 A CA -0.416 51.602 52.037 -0.030 0.000 0.826 157 A CB 1.190 20.189 19.000 -0.003 0.000 1.134 157 A HN 0.413 nan 8.150 nan 0.000 0.501 158 V N 3.423 123.320 119.914 -0.029 0.000 2.638 158 V HA 0.359 4.481 4.120 0.004 0.000 0.306 158 V C -0.409 175.683 176.094 -0.003 0.000 1.052 158 V CA -0.928 61.355 62.300 -0.027 0.000 0.885 158 V CB 1.852 33.656 31.823 -0.032 0.000 0.999 158 V HN 1.114 nan 8.190 nan 0.000 0.424 159 N N 2.107 120.813 118.700 0.011 0.000 2.491 159 N HA 0.278 5.020 4.740 0.004 0.000 0.279 159 N C 0.690 176.225 175.510 0.041 0.000 1.236 159 N CA -0.723 52.341 53.050 0.024 0.000 0.982 159 N CB 0.764 39.269 38.487 0.031 0.000 1.194 159 N HN 0.557 nan 8.380 nan 0.000 0.582 160 E N -1.201 119.022 120.200 0.039 0.000 2.219 160 E HA -0.157 4.196 4.350 0.004 0.000 0.198 160 E C -0.053 176.593 176.600 0.077 0.000 0.998 160 E CA 1.329 57.758 56.400 0.048 0.000 0.818 160 E CB -0.086 29.636 29.700 0.036 0.000 0.741 160 E HN 0.515 nan 8.360 nan 0.000 0.477 161 D N -1.189 119.265 120.400 0.090 0.000 2.325 161 D HA -0.007 4.635 4.640 0.004 0.000 0.225 161 D C 0.392 176.823 176.300 0.219 0.000 1.096 161 D CA 0.206 54.281 54.000 0.126 0.000 0.844 161 D CB 0.226 41.091 40.800 0.108 0.000 0.925 161 D HN 0.197 nan 8.370 nan 0.000 0.513 162 C N 1.419 120.832 119.300 0.188 0.000 4.400 162 C HA -0.200 4.263 4.460 0.004 0.000 0.275 162 C C 0.539 175.595 174.990 0.110 0.000 1.391 162 C CA 0.064 59.215 59.018 0.220 0.000 1.816 162 C CB -2.202 25.793 27.740 0.424 0.000 1.404 162 C HN 0.373 nan 8.230 nan 0.000 0.754 163 E N 0.328 120.585 120.200 0.095 0.000 2.366 163 E HA 0.515 4.867 4.350 0.004 0.000 0.266 163 E C 0.029 176.562 176.600 -0.113 0.000 1.051 163 E CA 0.170 56.550 56.400 -0.034 0.000 0.884 163 E CB 1.078 30.809 29.700 0.051 0.000 1.006 163 E HN 0.664 nan 8.360 nan 0.000 0.417 164 L N 1.463 122.569 121.223 -0.195 0.000 2.354 164 L HA 0.564 4.907 4.340 0.004 0.000 0.264 164 L C -1.384 175.420 176.870 -0.110 0.000 1.008 164 L CA -0.700 54.047 54.840 -0.155 0.000 0.819 164 L CB 1.620 43.549 42.059 -0.217 0.000 1.339 164 L HN 0.435 nan 8.230 nan 0.000 0.420 165 K N 4.005 124.361 120.400 -0.073 0.000 2.498 165 K HA 0.516 4.838 4.320 0.004 0.000 0.254 165 K C -1.436 175.141 176.600 -0.038 0.000 0.933 165 K CA -0.629 55.638 56.287 -0.033 0.000 0.806 165 K CB 2.668 35.175 32.500 0.012 0.000 1.301 165 K HN 0.489 nan 8.250 nan 0.000 0.432 166 I N 4.439 124.994 120.570 -0.026 0.000 2.395 166 I HA 0.201 4.373 4.170 0.004 0.000 0.289 166 I C -0.242 175.927 176.117 0.087 0.000 1.023 166 I CA -0.571 60.691 61.300 -0.063 0.000 1.350 166 I CB 0.437 38.345 38.000 -0.154 0.000 1.409 166 I HN 0.215 nan 8.210 nan 0.000 0.507 167 L N 3.476 124.751 121.223 0.087 0.000 2.183 167 L HA 0.485 4.827 4.340 0.004 0.000 0.253 167 L C -0.346 176.698 176.870 0.290 0.000 1.048 167 L CA -0.933 54.030 54.840 0.205 0.000 0.890 167 L CB 0.243 42.367 42.059 0.108 0.000 1.476 167 L HN 0.508 nan 8.230 nan 0.000 0.455 168 D N 0.537 121.090 120.400 0.254 0.000 3.003 168 D HA -0.208 4.434 4.640 0.004 0.000 0.223 168 D C -0.715 175.653 176.300 0.114 0.000 1.204 168 D CA 0.687 54.787 54.000 0.167 0.000 0.828 168 D CB -0.969 39.859 40.800 0.048 0.000 0.918 168 D HN 0.171 nan 8.370 nan 0.000 0.401 169 F N 0.643 120.439 119.950 -0.256 0.000 2.506 169 F HA 0.341 4.870 4.527 0.003 0.000 0.351 169 F C 1.930 177.476 175.800 -0.423 0.000 1.136 169 F CA -0.116 57.478 58.000 -0.677 0.000 1.298 169 F CB 0.513 39.282 39.000 -0.384 0.000 1.145 169 F HN 0.121 nan 8.300 nan 0.000 0.593 170 G N 3.022 111.646 108.800 -0.293 0.000 2.358 170 G HA2 0.400 4.362 3.960 0.004 0.000 0.273 170 G HA3 0.400 4.362 3.960 0.004 0.000 0.273 170 G C 0.299 175.182 174.900 -0.028 0.000 1.215 170 G CA -0.405 44.633 45.100 -0.104 0.000 0.910 170 G HN 0.736 nan 8.290 nan 0.000 0.467 171 L N 2.475 123.682 121.223 -0.026 0.000 2.672 171 L HA 0.153 4.495 4.340 0.004 0.000 0.236 171 L C 2.874 179.729 176.870 -0.025 0.000 1.092 171 L CA 0.538 55.371 54.840 -0.012 0.000 0.887 171 L CB -0.114 41.929 42.059 -0.025 0.000 1.168 171 L HN 0.590 nan 8.230 nan 0.000 0.502 172 A N 0.985 123.781 122.820 -0.040 0.000 1.906 172 A HA -0.193 4.129 4.320 0.004 0.000 0.222 172 A C 1.352 178.913 177.584 -0.039 0.000 1.282 172 A CA 1.749 53.756 52.037 -0.050 0.000 0.675 172 A CB -0.325 18.649 19.000 -0.043 0.000 0.838 172 A HN 0.301 nan 8.150 nan 0.000 0.469 184 A N -1.018 121.170 122.820 -1.052 0.000 2.043 184 A HA 0.522 4.844 4.320 0.004 0.000 0.183 184 A C 1.577 178.957 177.584 -0.340 0.000 1.568 184 A CA 1.194 52.760 52.037 -0.785 0.000 1.796 184 A CB -0.530 18.250 19.000 -0.367 0.000 1.908 184 A HN 1.752 nan 8.150 nan 0.000 0.851 185 T N 0.615 115.094 114.554 -0.125 0.000 2.654 185 T HA -0.339 4.013 4.350 0.004 0.000 0.251 185 T C 1.941 176.674 174.700 0.056 0.000 1.163 185 T CA 2.603 64.708 62.100 0.008 0.000 1.136 185 T CB -0.525 68.310 68.868 -0.056 0.000 0.839 185 T HN 0.467 nan 8.240 nan 0.000 0.466 186 R N -0.714 119.731 120.500 -0.093 0.000 2.117 186 R HA -0.140 4.202 4.340 0.004 0.000 0.243 186 R C 2.218 178.585 176.300 0.113 0.000 1.143 186 R CA 1.796 57.854 56.100 -0.069 0.000 0.968 186 R CB -0.242 29.936 30.300 -0.203 0.000 0.863 186 R HN 0.510 nan 8.270 nan 0.000 0.444 187 W N -0.737 120.533 121.300 -0.049 0.000 2.468 187 W HA -0.143 4.519 4.660 0.004 0.000 0.262 187 W C 0.875 177.235 176.519 -0.266 0.000 1.241 187 W CA 0.675 57.910 57.345 -0.184 0.000 1.232 187 W CB -0.543 28.696 29.460 -0.368 0.000 1.124 187 W HN 0.226 nan 8.180 nan 0.000 0.597 188 Y N -1.052 119.442 120.300 0.323 0.000 2.531 188 Y HA 0.284 4.836 4.550 0.003 0.000 0.249 188 Y C 1.129 177.211 175.900 0.304 0.000 1.168 188 Y CA -0.649 57.625 58.100 0.290 0.000 1.226 188 Y CB -0.249 38.312 38.460 0.169 0.000 1.177 188 Y HN -0.373 nan 8.280 nan 0.000 0.527 189 R N 1.071 121.748 120.500 0.295 0.000 2.459 189 R HA 0.607 4.950 4.340 0.004 0.000 0.281 189 R C 0.151 176.390 176.300 -0.102 0.000 1.050 189 R CA -0.397 55.759 56.100 0.093 0.000 1.055 189 R CB 0.850 31.116 30.300 -0.056 0.000 1.045 189 R HN 0.159 nan 8.270 nan 0.000 0.495 190 A N 4.028 126.618 122.820 -0.383 0.000 2.371 190 A HA 0.225 4.548 4.320 0.004 0.000 0.257 190 A C -1.446 175.636 177.584 -0.837 0.000 1.089 190 A CA -1.363 50.023 52.037 -1.085 0.000 0.794 190 A CB 0.140 18.735 19.000 -0.675 0.000 1.029 190 A HN 0.566 nan 8.150 nan 0.000 0.488 191 P HA -0.225 nan 4.420 nan 0.000 0.216 191 P C 0.984 177.712 177.300 -0.953 0.000 1.150 191 P CA 1.610 64.174 63.100 -0.894 0.000 0.837 191 P CB 0.054 31.227 31.700 -0.878 0.000 0.786 192 E N 0.582 120.422 120.200 -0.601 0.000 2.333 192 E HA -0.124 4.228 4.350 0.004 0.000 0.198 192 E C 1.958 178.415 176.600 -0.238 0.000 1.007 192 E CA 0.908 57.146 56.400 -0.270 0.000 0.845 192 E CB -0.980 28.768 29.700 0.080 0.000 0.766 192 E HN 0.345 nan 8.360 nan 0.000 0.507 193 I N 0.689 121.037 120.570 -0.370 0.000 2.364 193 I HA -0.077 4.096 4.170 0.004 0.000 0.241 193 I C 2.943 178.891 176.117 -0.283 0.000 1.082 193 I CA 0.764 61.845 61.300 -0.365 0.000 1.401 193 I CB -0.421 37.263 38.000 -0.528 0.000 1.126 193 I HN -0.014 nan 8.210 nan 0.000 0.429 194 M N 1.051 120.451 119.600 -0.333 0.000 2.192 194 M HA -0.228 4.254 4.480 0.004 0.000 0.256 194 M C 1.342 177.558 176.300 -0.140 0.000 1.076 194 M CA 2.071 57.234 55.300 -0.228 0.000 1.075 194 M CB 0.030 32.453 32.600 -0.294 0.000 1.368 194 M HN 0.241 nan 8.290 nan 0.000 0.406 195 L N -0.818 120.197 121.223 -0.347 0.000 2.959 195 L HA 0.240 4.582 4.340 0.004 0.000 0.259 195 L C 0.581 177.368 176.870 -0.138 0.000 1.185 195 L CA -0.191 54.478 54.840 -0.285 0.000 0.998 195 L CB -0.263 41.487 42.059 -0.515 0.000 1.337 195 L HN 0.453 nan 8.230 nan 0.000 0.555 196 N N -0.028 118.616 118.700 -0.094 0.000 2.725 196 N HA -0.234 4.508 4.740 0.004 0.000 0.251 196 N C 0.627 176.269 175.510 0.220 0.000 1.031 196 N CA 0.011 53.102 53.050 0.069 0.000 0.720 196 N CB -0.280 38.245 38.487 0.064 0.000 0.930 196 N HN 0.404 nan 8.380 nan 0.000 0.543 197 W N 0.087 121.419 121.300 0.053 0.000 2.425 197 W HA 0.095 4.757 4.660 0.004 0.000 0.277 197 W C 1.467 178.032 176.519 0.075 0.000 1.231 197 W CA 1.332 58.706 57.345 0.050 0.000 1.248 197 W CB -0.401 29.075 29.460 0.027 0.000 1.117 197 W HN 0.455 nan 8.180 nan 0.000 0.568 198 M N -2.907 116.897 119.600 0.341 0.000 3.493 198 M HA 0.260 4.742 4.480 0.004 0.000 0.300 198 M C -1.506 174.967 176.300 0.288 0.000 1.288 198 M CA -0.879 54.594 55.300 0.289 0.000 0.867 198 M CB 1.489 34.227 32.600 0.229 0.000 1.735 198 M HN -0.337 nan 8.290 nan 0.000 0.518 199 H N 1.774 120.846 119.070 0.004 0.000 2.819 199 H HA 0.448 5.007 4.556 0.004 0.000 0.303 199 H C -1.215 174.065 175.328 -0.078 0.000 1.058 199 H CA 0.347 56.303 56.048 -0.154 0.000 1.471 199 H CB -0.192 29.479 29.762 -0.150 0.000 1.480 199 H HN 0.500 nan 8.280 nan 0.000 0.517 200 Y N 1.001 121.340 120.300 0.065 0.000 2.374 200 Y HA 0.381 4.934 4.550 0.004 0.000 0.322 200 Y C 0.417 176.331 175.900 0.024 0.000 1.275 200 Y CA -1.418 56.703 58.100 0.035 0.000 1.307 200 Y CB 0.586 39.041 38.460 -0.008 0.000 1.282 200 Y HN 0.664 nan 8.280 nan 0.000 0.509 201 N N -1.008 117.826 118.700 0.222 0.000 2.890 201 N HA 0.234 4.976 4.740 0.004 0.000 0.317 201 N C 0.147 175.697 175.510 0.067 0.000 1.355 201 N CA -0.858 52.256 53.050 0.106 0.000 0.803 201 N CB 0.802 39.322 38.487 0.055 0.000 1.465 201 N HN 0.722 nan 8.380 nan 0.000 0.591 202 Q N -1.127 118.625 119.800 -0.080 0.000 2.217 202 Q HA -0.199 4.144 4.340 0.004 0.000 0.209 202 Q C 1.205 177.076 176.000 -0.214 0.000 0.988 202 Q CA 2.408 58.000 55.803 -0.352 0.000 0.878 202 Q CB -0.742 27.550 28.738 -0.742 0.000 0.909 202 Q HN 0.904 nan 8.270 nan 0.000 0.424 203 T N -1.535 112.998 114.554 -0.035 0.000 3.052 203 T HA -0.101 4.251 4.350 0.004 0.000 0.270 203 T C 1.836 176.626 174.700 0.150 0.000 1.147 203 T CA 1.019 63.172 62.100 0.089 0.000 1.089 203 T CB -0.681 68.256 68.868 0.116 0.000 0.875 203 T HN 0.294 nan 8.240 nan 0.000 0.541 204 V N -0.099 119.878 119.914 0.104 0.000 2.490 204 V HA -0.110 4.013 4.120 0.004 0.000 0.250 204 V C 2.112 178.308 176.094 0.170 0.000 1.061 204 V CA 1.798 64.154 62.300 0.093 0.000 1.064 204 V CB -0.703 31.088 31.823 -0.054 0.000 0.670 204 V HN 0.278 nan 8.190 nan 0.000 0.461 205 D N 0.549 121.050 120.400 0.168 0.000 2.183 205 D HA -0.004 4.638 4.640 0.004 0.000 0.203 205 D C 2.184 178.593 176.300 0.181 0.000 0.969 205 D CA 1.099 55.207 54.000 0.181 0.000 0.842 205 D CB -0.016 40.943 40.800 0.265 0.000 0.957 205 D HN 0.404 nan 8.370 nan 0.000 0.484 206 I N 0.423 121.123 120.570 0.217 0.000 2.394 206 I HA -0.188 3.984 4.170 0.004 0.000 0.251 206 I C 2.290 178.511 176.117 0.173 0.000 1.136 206 I CA 0.588 61.992 61.300 0.173 0.000 1.425 206 I CB -0.865 37.240 38.000 0.175 0.000 1.079 206 I HN 0.260 nan 8.210 nan 0.000 0.425 207 W N 1.994 123.342 121.300 0.081 0.000 2.358 207 W HA -0.188 4.474 4.660 0.003 0.000 0.303 207 W C 2.447 179.037 176.519 0.119 0.000 1.208 207 W CA 1.543 58.947 57.345 0.097 0.000 1.274 207 W CB -0.231 29.273 29.460 0.072 0.000 1.138 207 W HN 0.076 nan 8.180 nan 0.000 0.515 208 S N 0.835 116.720 115.700 0.308 0.000 2.356 208 S HA -0.188 4.284 4.470 0.004 0.000 0.223 208 S C 1.888 176.552 174.600 0.106 0.000 1.032 208 S CA 1.733 60.078 58.200 0.240 0.000 1.005 208 S CB -0.781 62.519 63.200 0.167 0.000 0.867 208 S HN 0.105 nan 8.310 nan 0.000 0.449 209 V N 1.815 121.756 119.914 0.045 0.000 2.332 209 V HA -0.191 3.931 4.120 0.004 0.000 0.248 209 V C 2.609 178.690 176.094 -0.021 0.000 1.055 209 V CA 1.969 64.270 62.300 0.002 0.000 1.038 209 V CB -1.586 30.238 31.823 0.001 0.000 0.651 209 V HN 0.591 nan 8.190 nan 0.000 0.450 210 G N -1.048 107.706 108.800 -0.075 0.000 2.459 210 G HA2 -0.282 3.680 3.960 0.004 0.000 0.217 210 G HA3 -0.282 3.680 3.960 0.004 0.000 0.217 210 G C 1.746 176.549 174.900 -0.161 0.000 1.183 210 G CA 1.371 46.373 45.100 -0.165 0.000 0.776 210 G HN 0.543 nan 8.290 nan 0.000 0.552 211 C N 0.400 119.617 119.300 -0.138 0.000 2.425 211 C HA 0.036 4.498 4.460 0.004 0.000 0.277 211 C C 2.853 177.890 174.990 0.078 0.000 1.280 211 C CA 0.459 59.442 59.018 -0.059 0.000 1.744 211 C CB -1.010 26.776 27.740 0.077 0.000 1.989 211 C HN 0.464 nan 8.230 nan 0.000 0.491 212 I N 0.163 120.828 120.570 0.157 0.000 2.202 212 I HA -0.268 3.905 4.170 0.004 0.000 0.242 212 I C 2.690 178.839 176.117 0.054 0.000 1.091 212 I CA 1.620 63.004 61.300 0.141 0.000 1.368 212 I CB -0.498 37.524 38.000 0.037 0.000 1.058 212 I HN 0.369 nan 8.210 nan 0.000 0.410 213 M N 0.794 120.396 119.600 0.005 0.000 2.080 213 M HA -0.244 4.238 4.480 0.004 0.000 0.260 213 M C 2.502 178.776 176.300 -0.045 0.000 1.068 213 M CA 2.306 57.596 55.300 -0.017 0.000 1.109 213 M CB -0.169 32.396 32.600 -0.058 0.000 1.342 213 M HN 0.287 nan 8.290 nan 0.000 0.405 214 A N -0.074 122.691 122.820 -0.092 0.000 1.892 214 A HA -0.287 4.036 4.320 0.004 0.000 0.218 214 A C 1.930 179.543 177.584 0.048 0.000 1.188 214 A CA 2.281 54.291 52.037 -0.045 0.000 0.631 214 A CB -1.062 17.913 19.000 -0.041 0.000 0.822 214 A HN 0.725 nan 8.150 nan 0.000 0.447 215 E N -0.278 119.934 120.200 0.020 0.000 2.077 215 E HA -0.156 4.196 4.350 0.004 0.000 0.193 215 E C 1.898 178.524 176.600 0.042 0.000 0.989 215 E CA 1.120 57.538 56.400 0.030 0.000 0.800 215 E CB -0.206 29.543 29.700 0.080 0.000 0.746 215 E HN 0.662 nan 8.360 nan 0.000 0.452 216 L N 0.417 121.669 121.223 0.048 0.000 2.201 216 L HA -0.151 4.191 4.340 0.004 0.000 0.212 216 L C 2.369 179.275 176.870 0.059 0.000 1.105 216 L CA 0.589 55.461 54.840 0.053 0.000 0.775 216 L CB -0.236 41.860 42.059 0.062 0.000 0.913 216 L HN 0.240 nan 8.230 nan 0.000 0.440 217 L N -0.774 120.485 121.223 0.059 0.000 2.162 217 L HA -0.072 4.270 4.340 0.004 0.000 0.205 217 L C 2.535 179.452 176.870 0.079 0.000 1.086 217 L CA 1.582 56.466 54.840 0.073 0.000 0.778 217 L CB -0.488 41.606 42.059 0.059 0.000 0.928 217 L HN 0.373 nan 8.230 nan 0.000 0.446 218 T N -4.525 110.075 114.554 0.076 0.000 3.022 218 T HA 0.226 4.578 4.350 0.004 0.000 0.250 218 T C 1.414 176.111 174.700 -0.005 0.000 1.060 218 T CA 0.446 62.564 62.100 0.029 0.000 1.013 218 T CB 0.665 69.527 68.868 -0.010 0.000 0.982 218 T HN 0.374 nan 8.240 nan 0.000 0.508 219 G N 1.860 110.663 108.800 0.006 0.000 2.160 219 G HA2 -0.248 3.714 3.960 0.004 0.000 0.251 219 G HA3 -0.248 3.714 3.960 0.004 0.000 0.251 219 G C -0.074 174.810 174.900 -0.026 0.000 1.008 219 G CA 0.044 45.143 45.100 -0.002 0.000 0.724 219 G HN 0.761 nan 8.290 nan 0.000 0.514 220 R N -0.510 119.961 120.500 -0.049 0.000 2.621 220 R HA 0.531 4.873 4.340 0.004 0.000 0.284 220 R C -0.235 175.984 176.300 -0.134 0.000 0.998 220 R CA -0.736 55.306 56.100 -0.098 0.000 0.895 220 R CB 1.294 31.509 30.300 -0.141 0.000 1.195 220 R HN 0.108 nan 8.270 nan 0.000 0.450 221 T N 2.712 117.159 114.554 -0.178 0.000 2.928 221 T HA -0.007 4.345 4.350 0.004 0.000 0.305 221 T C 1.148 175.617 174.700 -0.386 0.000 1.035 221 T CA -0.037 61.900 62.100 -0.272 0.000 1.145 221 T CB 0.600 69.211 68.868 -0.428 0.000 0.963 221 T HN 0.356 nan 8.240 nan 0.000 0.545 222 L N 2.643 123.590 121.223 -0.460 0.000 2.127 222 L HA 0.296 4.638 4.340 0.004 0.000 0.203 222 L C 0.374 176.756 176.870 -0.814 0.000 1.080 222 L CA 1.685 56.110 54.840 -0.690 0.000 0.768 222 L CB -0.002 41.524 42.059 -0.887 0.000 0.924 222 L HN 0.612 nan 8.230 nan 0.000 0.444 223 F N 1.027 120.786 119.950 -0.320 0.000 2.597 223 F HA 0.398 4.927 4.527 0.003 0.000 0.336 223 F C -2.102 173.359 175.800 -0.565 0.000 1.432 223 F CA -2.693 55.131 58.000 -0.292 0.000 1.120 223 F CB -0.102 38.842 39.000 -0.092 0.000 1.253 223 F HN 0.028 nan 8.300 nan 0.000 0.546 224 P HA 0.138 nan 4.420 nan 0.000 0.237 224 P C 0.543 177.496 177.300 -0.579 0.000 1.788 224 P CA 0.382 62.522 63.100 -1.599 0.000 1.061 224 P CB 0.404 31.185 31.700 -1.532 0.000 1.967 225 G N 1.609 110.316 108.800 -0.155 0.000 2.444 225 G HA2 0.258 4.220 3.960 0.004 0.000 0.268 225 G HA3 0.258 4.220 3.960 0.004 0.000 0.268 225 G C 1.235 176.290 174.900 0.259 0.000 1.203 225 G CA -0.222 44.925 45.100 0.079 0.000 0.835 225 G HN 0.333 nan 8.290 nan 0.000 0.543 226 T N -1.165 113.486 114.554 0.162 0.000 2.904 226 T HA 0.027 4.379 4.350 0.004 0.000 0.267 226 T C 0.625 175.404 174.700 0.132 0.000 1.059 226 T CA 1.345 63.546 62.100 0.168 0.000 1.137 226 T CB -0.284 68.648 68.868 0.106 0.000 0.879 226 T HN 0.716 nan 8.240 nan 0.000 0.467 227 D N -1.830 118.635 120.400 0.109 0.000 2.610 227 D HA 0.262 4.905 4.640 0.004 0.000 0.271 227 D C 0.714 177.065 176.300 0.085 0.000 1.174 227 D CA -0.965 53.100 54.000 0.109 0.000 0.949 227 D CB 0.335 41.209 40.800 0.124 0.000 1.430 227 D HN -0.012 nan 8.370 nan 0.000 0.467 228 H N -0.412 118.661 119.070 0.004 0.000 2.319 228 H HA -0.111 4.447 4.556 0.003 0.000 0.297 228 H C 1.587 176.905 175.328 -0.016 0.000 1.097 228 H CA 1.480 57.512 56.048 -0.027 0.000 1.285 228 H CB 0.045 29.768 29.762 -0.064 0.000 1.368 228 H HN 0.344 nan 8.280 nan 0.000 0.495 229 I N 0.950 121.600 120.570 0.133 0.000 2.202 229 I HA -0.205 3.967 4.170 0.004 0.000 0.242 229 I C 2.340 178.517 176.117 0.100 0.000 1.091 229 I CA 1.235 62.599 61.300 0.107 0.000 1.368 229 I CB -1.128 36.921 38.000 0.081 0.000 1.058 229 I HN 0.197 nan 8.210 nan 0.000 0.410 230 D N 0.550 120.999 120.400 0.082 0.000 2.149 230 D HA -0.263 4.379 4.640 0.004 0.000 0.198 230 D C 2.258 178.588 176.300 0.050 0.000 0.990 230 D CA 1.401 55.441 54.000 0.066 0.000 0.839 230 D CB 0.025 40.863 40.800 0.064 0.000 0.948 230 D HN 0.379 nan 8.370 nan 0.000 0.460 231 Q N -0.791 119.033 119.800 0.041 0.000 2.083 231 Q HA -0.109 4.233 4.340 0.004 0.000 0.198 231 Q C 2.162 178.136 176.000 -0.043 0.000 0.969 231 Q CA 0.770 56.581 55.803 0.012 0.000 0.838 231 Q CB -0.199 28.545 28.738 0.010 0.000 0.900 231 Q HN 0.350 nan 8.270 nan 0.000 0.436 232 L N 1.234 122.442 121.223 -0.027 0.000 2.079 232 L HA -0.184 4.158 4.340 0.004 0.000 0.210 232 L C 1.814 178.694 176.870 0.017 0.000 1.081 232 L CA 1.875 56.699 54.840 -0.026 0.000 0.752 232 L CB -0.265 41.838 42.059 0.074 0.000 0.896 232 L HN 0.086 nan 8.230 nan 0.000 0.433 233 K N -0.874 119.557 120.400 0.051 0.000 2.057 233 K HA -0.091 4.231 4.320 0.004 0.000 0.206 233 K C 2.084 178.707 176.600 0.039 0.000 1.050 233 K CA 1.489 57.810 56.287 0.056 0.000 0.935 233 K CB -0.258 32.282 32.500 0.066 0.000 0.715 233 K HN 0.336 nan 8.250 nan 0.000 0.439 234 L N 0.820 122.066 121.223 0.038 0.000 2.046 234 L HA -0.185 4.157 4.340 0.004 0.000 0.208 234 L C 2.317 179.246 176.870 0.098 0.000 1.077 234 L CA 1.105 56.003 54.840 0.097 0.000 0.747 234 L CB -0.365 41.790 42.059 0.159 0.000 0.896 234 L HN 0.176 nan 8.230 nan 0.000 0.432 235 I N -0.315 120.156 120.570 -0.165 0.000 2.133 235 I HA -0.310 3.863 4.170 0.004 0.000 0.238 235 I C 2.295 178.383 176.117 -0.048 0.000 1.074 235 I CA 1.367 62.400 61.300 -0.446 0.000 1.342 235 I CB -0.245 37.413 38.000 -0.570 0.000 1.053 235 I HN 0.180 nan 8.210 nan 0.000 0.404 236 L N 0.347 121.573 121.223 0.006 0.000 2.353 236 L HA -0.173 4.169 4.340 0.004 0.000 0.220 236 L C 2.575 179.495 176.870 0.082 0.000 1.133 236 L CA 0.868 55.752 54.840 0.074 0.000 0.798 236 L CB -0.560 41.547 42.059 0.079 0.000 0.922 236 L HN 0.272 nan 8.230 nan 0.000 0.445 237 R N 0.053 120.599 120.500 0.076 0.000 2.200 237 R HA -0.104 4.238 4.340 0.004 0.000 0.208 237 R C 2.124 178.474 176.300 0.084 0.000 1.033 237 R CA 0.645 56.787 56.100 0.070 0.000 1.000 237 R CB 0.169 30.502 30.300 0.054 0.000 0.906 237 R HN 0.234 nan 8.270 nan 0.000 0.462 238 L N 0.067 121.367 121.223 0.127 0.000 2.145 238 L HA 0.011 4.353 4.340 0.004 0.000 0.201 238 L C 1.829 178.821 176.870 0.204 0.000 1.075 238 L CA 1.090 55.996 54.840 0.110 0.000 0.773 238 L CB 0.306 42.450 42.059 0.142 0.000 0.936 238 L HN 0.068 nan 8.230 nan 0.000 0.451 239 V N -2.118 117.953 119.914 0.262 0.000 3.608 239 V HA 0.557 4.680 4.120 0.004 0.000 0.269 239 V C 0.938 177.161 176.094 0.215 0.000 1.245 239 V CA 0.183 62.673 62.300 0.316 0.000 1.138 239 V CB -1.276 30.768 31.823 0.368 0.000 0.841 239 V HN 0.608 nan 8.190 nan 0.000 0.451 240 G N 0.974 109.868 108.800 0.158 0.000 2.712 240 G HA2 -0.055 3.907 3.960 0.004 0.000 0.686 240 G HA3 -0.055 3.907 3.960 0.004 0.000 0.686 240 G C -0.280 174.676 174.900 0.093 0.000 1.321 240 G CA -0.372 44.794 45.100 0.111 0.000 0.813 240 G HN 1.183 nan 8.290 nan 0.000 0.599 241 T N 0.734 115.323 114.554 0.058 0.000 2.860 241 T HA 0.559 4.911 4.350 0.004 0.000 0.299 241 T C -1.908 172.808 174.700 0.028 0.000 1.045 241 T CA -0.615 61.507 62.100 0.036 0.000 1.071 241 T CB 0.953 69.821 68.868 0.000 0.000 0.985 241 T HN 0.554 nan 8.240 nan 0.000 0.537 242 P HA 0.325 nan 4.420 nan 0.000 0.267 242 P C 0.338 177.620 177.300 -0.030 0.000 1.200 242 P CA -0.042 63.043 63.100 -0.024 0.000 0.772 242 P CB 0.181 31.814 31.700 -0.110 0.000 0.855 243 G N 0.479 109.268 108.800 -0.018 0.000 2.491 243 G HA2 0.446 4.408 3.960 0.004 0.000 0.327 243 G HA3 0.446 4.408 3.960 0.004 0.000 0.327 243 G C 0.952 175.832 174.900 -0.034 0.000 1.189 243 G CA -0.168 44.922 45.100 -0.018 0.000 0.956 243 G HN 0.468 nan 8.290 nan 0.000 0.491 244 A N -0.478 122.324 122.820 -0.030 0.000 1.948 244 A HA -0.132 4.190 4.320 0.004 0.000 0.220 244 A C 2.009 179.574 177.584 -0.032 0.000 1.177 244 A CA 2.272 54.288 52.037 -0.035 0.000 0.636 244 A CB -0.596 18.388 19.000 -0.027 0.000 0.815 244 A HN 0.802 nan 8.150 nan 0.000 0.449 245 E N -0.675 119.514 120.200 -0.018 0.000 2.058 245 E HA -0.224 4.128 4.350 0.004 0.000 0.194 245 E C 1.916 178.507 176.600 -0.014 0.000 0.997 245 E CA 1.575 57.968 56.400 -0.011 0.000 0.801 245 E CB -0.218 29.483 29.700 0.002 0.000 0.746 245 E HN 0.466 nan 8.360 nan 0.000 0.450 246 L N 0.998 122.211 121.223 -0.016 0.000 2.072 246 L HA -0.088 4.254 4.340 0.004 0.000 0.205 246 L C 2.218 179.049 176.870 -0.066 0.000 1.079 246 L CA 1.393 56.221 54.840 -0.020 0.000 0.752 246 L CB -0.656 41.400 42.059 -0.006 0.000 0.906 246 L HN 0.233 nan 8.230 nan 0.000 0.436 247 L N -0.177 120.988 121.223 -0.097 0.000 2.021 247 L HA -0.309 4.033 4.340 0.004 0.000 0.215 247 L C 2.573 179.380 176.870 -0.105 0.000 1.074 247 L CA 1.943 56.700 54.840 -0.139 0.000 0.760 247 L CB -0.628 41.358 42.059 -0.122 0.000 0.889 247 L HN 0.264 nan 8.230 nan 0.000 0.433 248 K N -0.112 120.248 120.400 -0.067 0.000 2.442 248 K HA -0.161 4.161 4.320 0.004 0.000 0.198 248 K C 1.877 178.453 176.600 -0.040 0.000 1.044 248 K CA 1.016 57.274 56.287 -0.049 0.000 0.948 248 K CB 0.134 32.614 32.500 -0.034 0.000 0.762 248 K HN 0.249 nan 8.250 nan 0.000 0.472 249 K N -0.071 120.306 120.400 -0.037 0.000 2.262 249 K HA 0.113 4.435 4.320 0.004 0.000 0.200 249 K C 0.161 176.757 176.600 -0.007 0.000 1.049 249 K CA 0.156 56.435 56.287 -0.012 0.000 0.979 249 K CB 0.331 32.838 32.500 0.012 0.000 0.773 249 K HN 0.075 nan 8.250 nan 0.000 0.474 250 I N 2.256 122.795 120.570 -0.051 0.000 2.578 250 I HA -0.090 4.082 4.170 0.004 0.000 0.286 250 I C 0.907 177.005 176.117 -0.032 0.000 1.126 250 I CA -0.002 61.261 61.300 -0.061 0.000 1.380 250 I CB 1.229 39.073 38.000 -0.260 0.000 1.408 250 I HN 0.133 nan 8.210 nan 0.000 0.532 251 S N 3.213 118.928 115.700 0.025 0.000 2.387 251 S HA -0.114 4.358 4.470 0.004 0.000 0.226 251 S C 1.097 175.709 174.600 0.019 0.000 1.026 251 S CA 0.447 58.659 58.200 0.019 0.000 0.972 251 S CB -0.043 63.182 63.200 0.042 0.000 0.814 251 S HN 0.756 nan 8.310 nan 0.000 0.477 252 S N 1.581 117.305 115.700 0.040 0.000 2.488 252 S HA 0.079 4.552 4.470 0.004 0.000 0.278 252 S C 0.986 175.587 174.600 0.003 0.000 1.259 252 S CA -0.481 57.742 58.200 0.038 0.000 1.061 252 S CB 0.819 64.069 63.200 0.083 0.000 0.910 252 S HN 0.489 nan 8.310 nan 0.000 0.491 253 E N 3.892 124.094 120.200 0.003 0.000 2.106 253 E HA -0.114 4.238 4.350 0.004 0.000 0.192 253 E C 1.860 178.461 176.600 0.001 0.000 0.984 253 E CA 1.304 57.700 56.400 -0.007 0.000 0.806 253 E CB -0.288 29.410 29.700 -0.003 0.000 0.750 253 E HN 0.727 nan 8.360 nan 0.000 0.458 254 S N -0.436 115.276 115.700 0.019 0.000 2.368 254 S HA -0.094 4.378 4.470 0.004 0.000 0.224 254 S C 1.990 176.625 174.600 0.059 0.000 1.029 254 S CA 1.095 59.317 58.200 0.037 0.000 0.988 254 S CB -0.283 62.938 63.200 0.036 0.000 0.838 254 S HN 0.450 nan 8.310 nan 0.000 0.462 255 A N 2.224 125.074 122.820 0.050 0.000 1.865 255 A HA -0.121 4.201 4.320 0.004 0.000 0.217 255 A C 2.227 179.769 177.584 -0.071 0.000 1.191 255 A CA 1.556 53.618 52.037 0.042 0.000 0.623 255 A CB -0.734 18.270 19.000 0.007 0.000 0.826 255 A HN 0.622 nan 8.150 nan 0.000 0.444 256 R N -0.582 119.845 120.500 -0.122 0.000 2.103 256 R HA -0.189 4.154 4.340 0.004 0.000 0.242 256 R C 2.093 178.340 176.300 -0.087 0.000 1.142 256 R CA 1.766 57.776 56.100 -0.150 0.000 0.960 256 R CB -0.598 29.634 30.300 -0.113 0.000 0.858 256 R HN 0.677 nan 8.270 nan 0.000 0.439 257 N N -0.212 118.473 118.700 -0.025 0.000 2.104 257 N HA -0.225 4.517 4.740 0.004 0.000 0.190 257 N C 1.640 177.168 175.510 0.029 0.000 1.024 257 N CA 1.286 54.338 53.050 0.003 0.000 0.853 257 N CB -0.190 38.315 38.487 0.029 0.000 1.008 257 N HN 0.207 nan 8.380 nan 0.000 0.424 258 Y N 1.115 121.394 120.300 -0.036 0.000 2.242 258 Y HA -0.075 4.477 4.550 0.004 0.000 0.291 258 Y C 1.836 177.721 175.900 -0.024 0.000 1.137 258 Y CA 1.025 59.120 58.100 -0.009 0.000 1.181 258 Y CB -0.148 38.331 38.460 0.032 0.000 0.989 258 Y HN 0.050 nan 8.280 nan 0.000 0.527 259 I N 0.666 121.137 120.570 -0.164 0.000 2.179 259 I HA -0.336 3.837 4.170 0.004 0.000 0.242 259 I C 2.163 178.138 176.117 -0.236 0.000 1.088 259 I CA 1.665 62.813 61.300 -0.254 0.000 1.357 259 I CB -1.464 36.367 38.000 -0.282 0.000 1.051 259 I HN 0.397 nan 8.210 nan 0.000 0.409 260 Q N 0.295 119.992 119.800 -0.171 0.000 2.291 260 Q HA -0.151 4.191 4.340 0.004 0.000 0.206 260 Q C 2.159 178.080 176.000 -0.132 0.000 0.976 260 Q CA 1.704 57.430 55.803 -0.128 0.000 0.875 260 Q CB -0.247 28.437 28.738 -0.091 0.000 0.927 260 Q HN 0.602 nan 8.270 nan 0.000 0.450 261 S N -0.388 115.206 115.700 -0.177 0.000 2.489 261 S HA -0.006 4.466 4.470 0.004 0.000 0.228 261 S C 0.744 175.229 174.600 -0.191 0.000 0.995 261 S CA -0.163 57.942 58.200 -0.158 0.000 0.934 261 S CB 0.066 63.181 63.200 -0.142 0.000 0.771 261 S HN 0.058 nan 8.310 nan 0.000 0.522 262 L N 2.523 123.589 121.223 -0.262 0.000 2.439 262 L HA 0.531 4.874 4.340 0.004 0.000 0.269 262 L C 0.678 177.481 176.870 -0.111 0.000 1.179 262 L CA -0.527 54.189 54.840 -0.207 0.000 0.828 262 L CB 0.149 42.069 42.059 -0.232 0.000 1.106 262 L HN 0.319 nan 8.230 nan 0.000 0.467 263 A N 4.194 126.970 122.820 -0.073 0.000 2.444 263 A HA 0.178 4.500 4.320 0.004 0.000 0.273 263 A C 0.441 178.005 177.584 -0.033 0.000 1.136 263 A CA -0.344 51.668 52.037 -0.043 0.000 0.799 263 A CB -0.465 18.519 19.000 -0.025 0.000 1.081 263 A HN 0.735 nan 8.150 nan 0.000 0.509 264 Q N 1.067 120.849 119.800 -0.030 0.000 2.352 264 Q HA 0.119 4.461 4.340 0.004 0.000 0.326 264 Q C -0.378 175.621 176.000 -0.003 0.000 1.135 264 Q CA 0.986 56.779 55.803 -0.018 0.000 1.000 264 Q CB 0.261 28.991 28.738 -0.014 0.000 1.237 264 Q HN 0.751 nan 8.270 nan 0.000 0.409 265 M N 3.098 122.704 119.600 0.010 0.000 2.433 265 M HA 0.438 4.920 4.480 0.004 0.000 0.290 265 M C -2.507 173.815 176.300 0.038 0.000 1.173 265 M CA -1.924 53.390 55.300 0.024 0.000 0.905 265 M CB 2.546 35.163 32.600 0.030 0.000 1.692 265 M HN 0.420 nan 8.290 nan 0.000 0.462 266 P HA 0.284 nan 4.420 nan 0.000 0.290 266 P C -1.394 175.954 177.300 0.080 0.000 1.275 266 P CA -0.600 62.533 63.100 0.054 0.000 0.841 266 P CB 1.357 33.083 31.700 0.044 0.000 1.042 267 K N 3.058 123.519 120.400 0.102 0.000 2.485 267 K HA 0.105 4.427 4.320 0.004 0.000 0.277 267 K C 0.053 176.748 176.600 0.158 0.000 0.990 267 K CA 0.085 56.466 56.287 0.157 0.000 0.994 267 K CB 0.136 32.735 32.500 0.166 0.000 0.906 267 K HN 0.442 nan 8.250 nan 0.000 0.488 268 M N 2.555 122.273 119.600 0.197 0.000 2.368 268 M HA 0.087 4.569 4.480 0.004 0.000 0.311 268 M C 0.408 176.871 176.300 0.271 0.000 1.168 268 M CA -0.677 54.718 55.300 0.160 0.000 1.044 268 M CB 0.857 33.498 32.600 0.069 0.000 1.506 268 M HN 0.580 nan 8.290 nan 0.000 0.475 269 N N 1.047 119.866 118.700 0.198 0.000 2.401 269 N HA 0.076 4.818 4.740 0.004 0.000 0.255 269 N C 0.014 175.717 175.510 0.323 0.000 1.110 269 N CA 0.125 53.315 53.050 0.233 0.000 0.949 269 N CB 0.367 38.931 38.487 0.129 0.000 1.110 269 N HN 0.451 nan 8.380 nan 0.000 0.490 270 F N 2.547 122.558 119.950 0.102 0.000 2.250 270 F HA -0.091 4.438 4.527 0.004 0.000 0.301 270 F C 2.276 178.215 175.800 0.233 0.000 1.077 270 F CA 0.999 59.120 58.000 0.202 0.000 1.348 270 F CB -0.791 38.295 39.000 0.144 0.000 1.040 270 F HN 0.682 nan 8.300 nan 0.000 0.509 271 A N -0.091 122.911 122.820 0.303 0.000 2.019 271 A HA -0.208 4.114 4.320 0.004 0.000 0.219 271 A C 1.951 179.610 177.584 0.126 0.000 1.164 271 A CA 1.798 53.949 52.037 0.191 0.000 0.644 271 A CB -0.998 18.071 19.000 0.116 0.000 0.805 271 A HN 0.502 nan 8.150 nan 0.000 0.449 272 N N -0.868 117.889 118.700 0.095 0.000 2.494 272 N HA 0.031 4.773 4.740 0.004 0.000 0.182 272 N C 1.060 176.529 175.510 -0.068 0.000 1.076 272 N CA 0.643 53.703 53.050 0.017 0.000 0.908 272 N CB 0.252 38.749 38.487 0.016 0.000 0.967 272 N HN 0.305 nan 8.380 nan 0.000 0.449 273 V N -0.518 119.331 119.914 -0.108 0.000 3.085 273 V HA 0.085 4.207 4.120 0.004 0.000 0.245 273 V C 0.000 175.680 176.094 -0.691 0.000 1.114 273 V CA 0.845 62.882 62.300 -0.438 0.000 1.108 273 V CB 0.032 31.466 31.823 -0.649 0.000 0.798 273 V HN 0.139 nan 8.190 nan 0.000 0.471 274 F N 1.739 121.647 119.950 -0.070 0.000 2.848 274 F HA 0.446 4.975 4.527 0.003 0.000 0.321 274 F C 0.478 176.256 175.800 -0.035 0.000 1.281 274 F CA -0.943 57.020 58.000 -0.061 0.000 1.209 274 F CB -0.028 38.938 39.000 -0.055 0.000 1.152 274 F HN -0.072 nan 8.300 nan 0.000 0.521 275 I N 0.389 120.973 120.570 0.023 0.000 2.845 275 I HA 0.091 4.264 4.170 0.004 0.000 0.296 275 I C 1.388 177.528 176.117 0.039 0.000 1.216 275 I CA 0.682 61.998 61.300 0.027 0.000 1.438 275 I CB -0.772 37.220 38.000 -0.014 0.000 1.342 275 I HN 0.669 nan 8.210 nan 0.000 0.577 276 G N 3.584 112.410 108.800 0.042 0.000 2.205 276 G HA2 -0.169 3.794 3.960 0.004 0.000 0.261 276 G HA3 -0.169 3.794 3.960 0.004 0.000 0.261 276 G C 0.437 175.368 174.900 0.053 0.000 0.980 276 G CA 0.300 45.424 45.100 0.040 0.000 0.632 276 G HN 1.242 nan 8.290 nan 0.000 0.533 277 A N -0.103 122.760 122.820 0.071 0.000 2.286 277 A HA 0.630 4.952 4.320 0.004 0.000 0.286 277 A C 0.687 178.293 177.584 0.037 0.000 1.097 277 A CA 0.224 52.298 52.037 0.062 0.000 0.821 277 A CB 0.320 19.365 19.000 0.075 0.000 1.076 277 A HN 0.674 nan 8.150 nan 0.000 0.490 278 N N 0.888 119.609 118.700 0.035 0.000 2.359 278 N HA -0.005 4.737 4.740 0.004 0.000 0.261 278 N C -1.782 173.722 175.510 -0.011 0.000 1.267 278 N CA -0.982 52.095 53.050 0.044 0.000 0.864 278 N CB 0.818 39.386 38.487 0.136 0.000 1.063 278 N HN 0.177 nan 8.380 nan 0.000 0.474 279 P HA -0.101 nan 4.420 nan 0.000 0.218 279 P C 1.440 178.725 177.300 -0.023 0.000 1.148 279 P CA 1.102 64.202 63.100 -0.000 0.000 0.822 279 P CB 0.258 31.968 31.700 0.016 0.000 0.784 280 L N -1.330 119.898 121.223 0.008 0.000 2.093 280 L HA -0.110 4.233 4.340 0.004 0.000 0.208 280 L C 2.452 179.196 176.870 -0.211 0.000 1.085 280 L CA 1.428 56.299 54.840 0.052 0.000 0.755 280 L CB -1.115 41.066 42.059 0.203 0.000 0.904 280 L HN -0.042 nan 8.230 nan 0.000 0.435 281 A N -0.273 122.234 122.820 -0.521 0.000 1.929 281 A HA -0.095 4.228 4.320 0.004 0.000 0.216 281 A C 2.307 179.550 177.584 -0.567 0.000 1.176 281 A CA 1.314 52.737 52.037 -1.023 0.000 0.628 281 A CB -0.635 17.750 19.000 -1.024 0.000 0.816 281 A HN 0.180 nan 8.150 nan 0.000 0.444 282 V N 0.496 120.209 119.914 -0.336 0.000 2.407 282 V HA -0.252 3.870 4.120 0.004 0.000 0.248 282 V C 2.275 178.240 176.094 -0.215 0.000 1.055 282 V CA 2.409 64.560 62.300 -0.248 0.000 1.049 282 V CB -0.818 30.962 31.823 -0.072 0.000 0.662 282 V HN 0.706 nan 8.190 nan 0.000 0.455 283 D N -0.031 120.273 120.400 -0.160 0.000 2.084 283 D HA -0.194 4.448 4.640 0.004 0.000 0.194 283 D C 1.996 178.203 176.300 -0.154 0.000 0.990 283 D CA 1.297 55.242 54.000 -0.091 0.000 0.826 283 D CB -0.161 40.678 40.800 0.065 0.000 0.971 283 D HN 0.245 nan 8.370 nan 0.000 0.453 284 L N 0.383 121.411 121.223 -0.326 0.000 2.043 284 L HA -0.132 4.210 4.340 0.004 0.000 0.212 284 L C 2.145 178.825 176.870 -0.317 0.000 1.075 284 L CA 1.573 56.114 54.840 -0.498 0.000 0.752 284 L CB -0.706 40.855 42.059 -0.830 0.000 0.891 284 L HN 0.239 nan 8.230 nan 0.000 0.432 285 L N -0.816 120.203 121.223 -0.340 0.000 2.012 285 L HA -0.223 4.119 4.340 0.004 0.000 0.210 285 L C 2.685 179.416 176.870 -0.232 0.000 1.073 285 L CA 1.460 56.140 54.840 -0.265 0.000 0.748 285 L CB -0.750 41.103 42.059 -0.344 0.000 0.891 285 L HN 0.338 nan 8.230 nan 0.000 0.431 286 E N 0.480 120.432 120.200 -0.413 0.000 2.097 286 E HA -0.251 4.101 4.350 0.004 0.000 0.196 286 E C 2.116 178.508 176.600 -0.346 0.000 1.000 286 E CA 1.385 57.352 56.400 -0.722 0.000 0.804 286 E CB -0.124 29.205 29.700 -0.619 0.000 0.740 286 E HN 0.533 nan 8.360 nan 0.000 0.454 287 K N -0.230 120.051 120.400 -0.198 0.000 2.217 287 K HA -0.003 4.320 4.320 0.004 0.000 0.202 287 K C 2.199 178.780 176.600 -0.033 0.000 1.051 287 K CA 0.925 57.163 56.287 -0.081 0.000 0.952 287 K CB -0.059 32.428 32.500 -0.020 0.000 0.736 287 K HN 0.172 nan 8.250 nan 0.000 0.453 288 M N 0.125 119.688 119.600 -0.062 0.000 2.357 288 M HA -0.011 4.471 4.480 0.004 0.000 0.266 288 M C 0.604 176.895 176.300 -0.015 0.000 1.095 288 M CA 0.637 55.926 55.300 -0.019 0.000 1.156 288 M CB 0.121 32.685 32.600 -0.060 0.000 1.365 288 M HN -0.052 nan 8.290 nan 0.000 0.447 289 L N 1.656 122.830 121.223 -0.082 0.000 2.955 289 L HA 0.200 4.543 4.340 0.004 0.000 0.238 289 L C -0.239 176.750 176.870 0.199 0.000 1.359 289 L CA -0.084 54.675 54.840 -0.136 0.000 1.214 289 L CB -1.244 40.797 42.059 -0.029 0.000 1.600 289 L HN -0.070 nan 8.230 nan 0.000 0.442 290 V N 0.404 120.477 119.914 0.266 0.000 2.546 290 V HA 0.059 4.181 4.120 0.004 0.000 0.284 290 V C 1.406 177.755 176.094 0.425 0.000 1.050 290 V CA -0.461 62.004 62.300 0.274 0.000 0.981 290 V CB 2.145 34.065 31.823 0.161 0.000 0.990 290 V HN 0.320 nan 8.190 nan 0.000 0.474 291 L N 2.974 124.404 121.223 0.345 0.000 2.046 291 L HA 0.003 4.345 4.340 0.004 0.000 0.208 291 L C 1.262 178.240 176.870 0.181 0.000 1.077 291 L CA 1.710 56.711 54.840 0.267 0.000 0.747 291 L CB -0.301 41.885 42.059 0.211 0.000 0.896 291 L HN 0.772 nan 8.230 nan 0.000 0.432 292 D N -1.122 119.373 120.400 0.159 0.000 2.343 292 D HA 0.003 4.645 4.640 0.004 0.000 0.255 292 D C 1.295 177.676 176.300 0.134 0.000 1.187 292 D CA 0.718 54.793 54.000 0.124 0.000 0.875 292 D CB 1.555 42.411 40.800 0.093 0.000 1.136 292 D HN 0.378 nan 8.370 nan 0.000 0.469 293 S N 2.782 118.557 115.700 0.124 0.000 2.423 293 S HA -0.161 4.311 4.470 0.004 0.000 0.231 293 S C 1.014 175.679 174.600 0.108 0.000 1.014 293 S CA 0.672 58.948 58.200 0.127 0.000 0.965 293 S CB 0.119 63.387 63.200 0.114 0.000 0.785 293 S HN 0.490 nan 8.310 nan 0.000 0.495 294 D N 1.380 121.834 120.400 0.090 0.000 2.348 294 D HA 0.041 4.683 4.640 0.004 0.000 0.216 294 D C 1.409 177.752 176.300 0.072 0.000 0.970 294 D CA 0.661 54.704 54.000 0.072 0.000 0.889 294 D CB 0.024 40.858 40.800 0.058 0.000 0.912 294 D HN 0.419 nan 8.370 nan 0.000 0.524 295 K N 0.369 120.819 120.400 0.083 0.000 2.354 295 K HA 0.144 4.467 4.320 0.004 0.000 0.194 295 K C 0.799 177.451 176.600 0.086 0.000 1.038 295 K CA -0.132 56.201 56.287 0.076 0.000 1.052 295 K CB 0.974 33.519 32.500 0.074 0.000 0.861 295 K HN 0.082 nan 8.250 nan 0.000 0.535 296 R N 1.032 121.599 120.500 0.111 0.000 2.643 296 R HA 0.196 4.538 4.340 0.004 0.000 0.270 296 R C 0.515 176.875 176.300 0.100 0.000 1.061 296 R CA -0.245 55.927 56.100 0.120 0.000 1.107 296 R CB 0.612 31.014 30.300 0.169 0.000 0.999 296 R HN 0.061 nan 8.270 nan 0.000 0.460 297 I N 1.719 122.343 120.570 0.091 0.000 2.634 297 I HA -0.016 4.157 4.170 0.004 0.000 0.284 297 I C 0.623 176.805 176.117 0.108 0.000 1.124 297 I CA 0.194 61.549 61.300 0.092 0.000 1.417 297 I CB 0.914 38.967 38.000 0.088 0.000 1.396 297 I HN 0.729 nan 8.210 nan 0.000 0.571 298 T N 3.765 118.385 114.554 0.109 0.000 2.874 298 T HA 0.456 4.808 4.350 0.004 0.000 0.281 298 T C 1.104 175.881 174.700 0.128 0.000 0.994 298 T CA -0.158 62.020 62.100 0.129 0.000 1.015 298 T CB 1.611 70.550 68.868 0.118 0.000 1.028 298 T HN 0.735 nan 8.240 nan 0.000 0.523 299 A N 1.578 124.489 122.820 0.151 0.000 1.859 299 A HA 0.068 4.390 4.320 0.004 0.000 0.217 299 A C 2.710 180.325 177.584 0.052 0.000 1.198 299 A CA 2.404 54.482 52.037 0.069 0.000 0.629 299 A CB -1.705 17.293 19.000 -0.003 0.000 0.830 299 A HN 1.372 nan 8.150 nan 0.000 0.446 300 A N -0.940 121.925 122.820 0.074 0.000 1.892 300 A HA -0.300 4.022 4.320 0.004 0.000 0.218 300 A C 2.138 179.775 177.584 0.089 0.000 1.188 300 A CA 2.053 54.139 52.037 0.081 0.000 0.631 300 A CB -0.766 18.291 19.000 0.094 0.000 0.822 300 A HN 0.691 nan 8.150 nan 0.000 0.447 301 Q N -0.857 119.001 119.800 0.096 0.000 2.096 301 Q HA -0.110 4.233 4.340 0.004 0.000 0.204 301 Q C 2.432 178.511 176.000 0.131 0.000 0.982 301 Q CA 1.504 57.369 55.803 0.103 0.000 0.850 301 Q CB -0.420 28.379 28.738 0.102 0.000 0.901 301 Q HN 0.707 nan 8.270 nan 0.000 0.422 302 A N 0.792 123.699 122.820 0.145 0.000 1.933 302 A HA -0.161 4.161 4.320 0.004 0.000 0.218 302 A C 2.043 179.813 177.584 0.310 0.000 1.175 302 A CA 1.106 53.284 52.037 0.234 0.000 0.628 302 A CB -0.684 18.434 19.000 0.196 0.000 0.814 302 A HN 0.312 nan 8.150 nan 0.000 0.444 303 L N -0.935 120.352 121.223 0.107 0.000 2.187 303 L HA -0.177 4.165 4.340 0.004 0.000 0.213 303 L C 2.648 179.392 176.870 -0.210 0.000 1.100 303 L CA 0.939 55.794 54.840 0.025 0.000 0.765 303 L CB -0.325 41.755 42.059 0.035 0.000 0.904 303 L HN 0.429 nan 8.230 nan 0.000 0.437 304 A N -2.258 120.444 122.820 -0.197 0.000 2.251 304 A HA -0.044 4.278 4.320 0.004 0.000 0.209 304 A C 0.827 178.422 177.584 0.019 0.000 1.187 304 A CA -0.102 51.759 52.037 -0.293 0.000 0.823 304 A CB -0.626 18.344 19.000 -0.049 0.000 0.846 304 A HN 0.302 nan 8.150 nan 0.000 0.486 305 H N 0.081 119.209 119.070 0.097 0.000 2.683 305 H HA 0.396 4.954 4.556 0.004 0.000 0.339 305 H C 1.417 176.786 175.328 0.068 0.000 1.081 305 H CA 0.328 56.434 56.048 0.097 0.000 1.432 305 H CB 1.356 31.189 29.762 0.118 0.000 1.462 305 H HN 0.147 nan 8.280 nan 0.000 0.557 306 A N 5.169 127.926 122.820 -0.104 0.000 2.009 306 A HA -0.304 4.018 4.320 0.004 0.000 0.222 306 A C 1.962 179.628 177.584 0.136 0.000 1.175 306 A CA 1.801 53.840 52.037 0.002 0.000 0.651 306 A CB -1.105 17.825 19.000 -0.117 0.000 0.815 306 A HN 0.861 nan 8.150 nan 0.000 0.459 307 Y N -0.614 119.769 120.300 0.139 0.000 2.256 307 Y HA -0.179 4.373 4.550 0.004 0.000 0.288 307 Y C 1.108 176.839 175.900 -0.282 0.000 1.155 307 Y CA 1.477 59.451 58.100 -0.210 0.000 1.203 307 Y CB -0.328 37.791 38.460 -0.568 0.000 0.980 307 Y HN 0.310 nan 8.280 nan 0.000 0.530 308 F N -0.940 119.086 119.950 0.128 0.000 2.660 308 F HA 0.376 4.905 4.527 0.004 0.000 0.302 308 F C 2.039 177.827 175.800 -0.020 0.000 1.103 308 F CA 0.070 58.096 58.000 0.044 0.000 1.340 308 F CB -1.025 38.094 39.000 0.198 0.000 1.048 308 F HN 0.058 nan 8.300 nan 0.000 0.551 309 A N 0.793 123.662 122.820 0.083 0.000 1.997 309 A HA -0.300 4.022 4.320 0.004 0.000 0.221 309 A C 2.290 179.827 177.584 -0.080 0.000 1.172 309 A CA 2.250 54.308 52.037 0.035 0.000 0.645 309 A CB -0.751 18.246 19.000 -0.006 0.000 0.813 309 A HN 0.603 nan 8.150 nan 0.000 0.454 310 Q N -2.947 116.698 119.800 -0.259 0.000 2.472 310 Q HA -0.031 4.311 4.340 0.004 0.000 0.208 310 Q C 0.918 176.517 176.000 -0.668 0.000 0.958 310 Q CA 1.242 56.749 55.803 -0.493 0.000 0.932 310 Q CB -0.217 28.105 28.738 -0.694 0.000 1.007 310 Q HN 0.712 nan 8.270 nan 0.000 0.508 311 Y N -0.858 119.320 120.300 -0.203 0.000 2.423 311 Y HA 0.240 4.792 4.550 0.004 0.000 0.257 311 Y C 0.467 176.084 175.900 -0.472 0.000 1.087 311 Y CA -0.795 57.038 58.100 -0.445 0.000 1.258 311 Y CB 0.127 38.102 38.460 -0.809 0.000 1.237 311 Y HN 0.232 nan 8.280 nan 0.000 0.517 312 H N 1.778 120.738 119.070 -0.182 0.000 2.964 312 H HA 0.134 4.692 4.556 0.004 0.000 0.328 312 H C -0.881 174.497 175.328 0.084 0.000 1.030 312 H CA 0.689 56.770 56.048 0.054 0.000 1.445 312 H CB 0.641 30.499 29.762 0.159 0.000 1.449 312 H HN 0.130 nan 8.280 nan 0.000 0.581 313 D N 7.443 127.759 120.400 -0.141 0.000 2.319 313 D HA 0.124 4.766 4.640 0.004 0.000 0.237 313 D C -1.925 174.266 176.300 -0.180 0.000 1.353 313 D CA -1.803 52.081 54.000 -0.194 0.000 0.992 313 D CB 1.535 42.327 40.800 -0.014 0.000 1.368 313 D HN 0.294 nan 8.370 nan 0.000 0.564 314 P HA -0.116 nan 4.420 nan 0.000 0.217 314 P C 0.429 177.732 177.300 0.006 0.000 1.148 314 P CA 0.923 63.971 63.100 -0.086 0.000 0.828 314 P CB 0.510 32.171 31.700 -0.066 0.000 0.783 315 D N -0.702 119.692 120.400 -0.011 0.000 2.349 315 D HA -0.046 4.597 4.640 0.004 0.000 0.224 315 D C 0.404 176.724 176.300 0.033 0.000 1.029 315 D CA 0.850 54.860 54.000 0.016 0.000 0.879 315 D CB -0.183 40.620 40.800 0.005 0.000 0.906 315 D HN 0.212 nan 8.370 nan 0.000 0.528 316 D N 0.497 120.924 120.400 0.046 0.000 2.957 316 D HA 0.092 4.734 4.640 0.004 0.000 0.352 316 D C -0.727 175.634 176.300 0.102 0.000 1.352 316 D CA -0.153 53.886 54.000 0.064 0.000 0.831 316 D CB 0.046 40.884 40.800 0.062 0.000 1.147 316 D HN -0.092 nan 8.370 nan 0.000 0.467 317 E N 1.482 121.751 120.200 0.115 0.000 3.626 317 E HA 0.193 4.545 4.350 0.004 0.000 0.245 317 E C -2.462 174.233 176.600 0.159 0.000 1.236 317 E CA -1.451 55.036 56.400 0.147 0.000 1.072 317 E CB 1.392 31.191 29.700 0.165 0.000 1.309 317 E HN 0.240 nan 8.360 nan 0.000 0.400 318 P HA -0.005 nan 4.420 nan 0.000 0.269 318 P C 0.294 177.770 177.300 0.293 0.000 1.209 318 P CA -0.139 63.086 63.100 0.208 0.000 0.776 318 P CB 1.152 32.963 31.700 0.186 0.000 0.876 319 V N -0.485 119.561 119.914 0.220 0.000 3.336 319 V HA 0.868 4.991 4.120 0.004 0.000 0.314 319 V C 0.145 176.322 176.094 0.139 0.000 1.088 319 V CA -0.985 61.404 62.300 0.148 0.000 1.033 319 V CB 0.502 32.370 31.823 0.074 0.000 1.181 319 V HN 0.765 nan 8.190 nan 0.000 0.449 320 A N -0.110 122.608 122.820 -0.170 0.000 2.288 320 A HA 0.643 4.965 4.320 0.004 0.000 0.328 320 A C -0.250 177.323 177.584 -0.018 0.000 1.123 320 A CA -0.799 51.086 52.037 -0.254 0.000 0.861 320 A CB 0.415 18.883 19.000 -0.887 0.000 1.272 320 A HN 0.939 nan 8.150 nan 0.000 0.490 321 D N 0.474 120.900 120.400 0.045 0.000 2.371 321 D HA 0.333 4.975 4.640 0.004 0.000 0.242 321 D C -2.359 174.091 176.300 0.251 0.000 1.218 321 D CA -0.578 53.505 54.000 0.138 0.000 0.945 321 D CB -0.202 40.689 40.800 0.151 0.000 1.137 321 D HN 0.182 nan 8.370 nan 0.000 0.464 322 P HA 0.007 nan 4.420 nan 0.000 0.268 322 P C -0.781 176.627 177.300 0.180 0.000 1.204 322 P CA 0.116 63.316 63.100 0.166 0.000 0.768 322 P CB 0.100 31.864 31.700 0.107 0.000 0.842 323 Y N 3.220 123.453 120.300 -0.112 0.000 2.356 323 Y HA 0.259 4.811 4.550 0.003 0.000 0.334 323 Y C -0.198 175.624 175.900 -0.130 0.000 0.958 323 Y CA -1.368 56.510 58.100 -0.369 0.000 1.196 323 Y CB 0.425 38.601 38.460 -0.474 0.000 1.137 323 Y HN 0.280 nan 8.280 nan 0.000 0.485 324 D N 5.069 125.265 120.400 -0.340 0.000 2.338 324 D HA 0.073 4.715 4.640 0.004 0.000 0.255 324 D C -0.240 175.864 176.300 -0.327 0.000 1.237 324 D CA 0.379 54.235 54.000 -0.241 0.000 0.883 324 D CB 0.919 41.678 40.800 -0.069 0.000 1.087 324 D HN 0.810 nan 8.370 nan 0.000 0.485 325 Q N 1.430 121.062 119.800 -0.279 0.000 2.188 325 Q HA 0.030 4.373 4.340 0.004 0.000 0.212 325 Q C 1.633 177.457 176.000 -0.293 0.000 0.846 325 Q CA -0.218 55.398 55.803 -0.311 0.000 0.989 325 Q CB 0.548 29.068 28.738 -0.364 0.000 1.114 325 Q HN 0.495 nan 8.270 nan 0.000 0.488 326 S N 0.152 115.806 115.700 -0.076 0.000 2.469 326 S HA -0.199 4.274 4.470 0.004 0.000 0.238 326 S C 1.674 176.286 174.600 0.020 0.000 0.998 326 S CA 0.782 58.961 58.200 -0.036 0.000 0.957 326 S CB -0.648 62.564 63.200 0.021 0.000 0.764 326 S HN 0.611 nan 8.310 nan 0.000 0.514 327 F N 2.115 122.127 119.950 0.104 0.000 2.269 327 F HA 0.133 4.662 4.527 0.004 0.000 0.301 327 F C 2.038 178.024 175.800 0.309 0.000 1.082 327 F CA 0.943 59.096 58.000 0.255 0.000 1.360 327 F CB -0.660 38.619 39.000 0.465 0.000 1.041 327 F HN 0.050 nan 8.300 nan 0.000 0.512 328 E N 1.083 120.870 120.200 -0.688 0.000 2.209 328 E HA -0.164 4.188 4.350 0.004 0.000 0.196 328 E C 2.068 178.621 176.600 -0.077 0.000 0.993 328 E CA 1.473 57.598 56.400 -0.457 0.000 0.819 328 E CB -0.490 28.882 29.700 -0.547 0.000 0.745 328 E HN 0.624 nan 8.360 nan 0.000 0.477 329 S N -0.032 115.648 115.700 -0.034 0.000 2.582 329 S HA 0.204 4.677 4.470 0.004 0.000 0.234 329 S C 0.610 175.257 174.600 0.079 0.000 0.961 329 S CA -0.474 57.739 58.200 0.022 0.000 0.953 329 S CB 0.210 63.403 63.200 -0.013 0.000 0.800 329 S HN -0.016 nan 8.310 nan 0.000 0.471 330 R N 1.305 121.904 120.500 0.164 0.000 2.457 330 R HA 0.457 4.799 4.340 0.004 0.000 0.284 330 R C -1.315 175.088 176.300 0.172 0.000 1.024 330 R CA -0.570 55.596 56.100 0.110 0.000 1.025 330 R CB 0.484 30.802 30.300 0.030 0.000 1.063 330 R HN 0.193 nan 8.270 nan 0.000 0.493 331 D N 3.591 124.028 120.400 0.063 0.000 2.472 331 D HA 0.283 4.925 4.640 0.004 0.000 0.234 331 D C -0.398 175.887 176.300 -0.026 0.000 1.088 331 D CA -0.130 53.927 54.000 0.096 0.000 0.882 331 D CB 0.901 41.739 40.800 0.062 0.000 1.037 331 D HN 0.211 nan 8.370 nan 0.000 0.520 332 L N 0.722 121.898 121.223 -0.078 0.000 2.303 332 L HA 0.548 4.890 4.340 0.004 0.000 0.266 332 L C 0.307 177.096 176.870 -0.135 0.000 1.011 332 L CA -1.211 53.409 54.840 -0.368 0.000 0.818 332 L CB 1.380 42.745 42.059 -1.156 0.000 1.326 332 L HN -0.013 nan 8.230 nan 0.000 0.435 333 L N 1.007 122.140 121.223 -0.151 0.000 2.436 333 L HA 0.235 4.577 4.340 0.004 0.000 0.265 333 L C 1.396 178.316 176.870 0.084 0.000 1.168 333 L CA -0.277 54.559 54.840 -0.008 0.000 0.815 333 L CB 0.785 42.819 42.059 -0.042 0.000 1.109 333 L HN 0.581 nan 8.230 nan 0.000 0.462 334 I N 0.641 121.310 120.570 0.165 0.000 2.145 334 I HA -0.328 3.844 4.170 0.004 0.000 0.244 334 I C 1.522 177.723 176.117 0.140 0.000 1.075 334 I CA 1.643 63.078 61.300 0.226 0.000 1.332 334 I CB -0.150 37.937 38.000 0.146 0.000 1.033 334 I HN 0.789 nan 8.210 nan 0.000 0.410 335 D N 0.199 120.616 120.400 0.028 0.000 2.269 335 D HA -0.128 4.514 4.640 0.004 0.000 0.208 335 D C 2.091 178.350 176.300 -0.069 0.000 0.963 335 D CA 0.787 54.760 54.000 -0.045 0.000 0.864 335 D CB 0.007 40.773 40.800 -0.057 0.000 0.936 335 D HN 0.394 nan 8.370 nan 0.000 0.505 336 E N -0.954 119.186 120.200 -0.099 0.000 2.076 336 E HA -0.092 4.260 4.350 0.004 0.000 0.190 336 E C 1.766 178.256 176.600 -0.183 0.000 0.979 336 E CA 0.430 56.711 56.400 -0.199 0.000 0.807 336 E CB -0.082 29.422 29.700 -0.327 0.000 0.761 336 E HN 0.433 nan 8.360 nan 0.000 0.454 337 W N 1.772 123.023 121.300 -0.082 0.000 2.363 337 W HA -0.131 4.532 4.660 0.004 0.000 0.296 337 W C 2.482 178.975 176.519 -0.043 0.000 1.212 337 W CA 0.644 57.938 57.345 -0.086 0.000 1.260 337 W CB 0.107 29.584 29.460 0.029 0.000 1.131 337 W HN -0.006 nan 8.180 nan 0.000 0.530 338 K N 0.108 120.566 120.400 0.098 0.000 2.057 338 K HA -0.195 4.128 4.320 0.004 0.000 0.206 338 K C 2.305 178.895 176.600 -0.016 0.000 1.050 338 K CA 1.673 57.793 56.287 -0.279 0.000 0.935 338 K CB -0.464 31.645 32.500 -0.652 0.000 0.715 338 K HN -0.018 nan 8.250 nan 0.000 0.439 339 S N 0.404 116.099 115.700 -0.008 0.000 2.383 339 S HA -0.097 4.375 4.470 0.004 0.000 0.227 339 S C 1.897 176.561 174.600 0.107 0.000 1.026 339 S CA 0.669 58.895 58.200 0.042 0.000 0.981 339 S CB -0.209 62.975 63.200 -0.027 0.000 0.818 339 S HN 0.287 nan 8.310 nan 0.000 0.472 340 L N 1.746 122.998 121.223 0.048 0.000 2.042 340 L HA -0.044 4.298 4.340 0.004 0.000 0.210 340 L C 2.603 179.631 176.870 0.264 0.000 1.076 340 L CA 2.054 56.914 54.840 0.033 0.000 0.749 340 L CB -1.607 40.283 42.059 -0.283 0.000 0.893 340 L HN 0.318 nan 8.230 nan 0.000 0.432 341 T N -2.070 112.715 114.554 0.385 0.000 2.777 341 T HA -0.236 4.116 4.350 0.004 0.000 0.266 341 T C 1.709 176.645 174.700 0.393 0.000 1.040 341 T CA 1.487 63.910 62.100 0.538 0.000 1.141 341 T CB -0.420 68.877 68.868 0.715 0.000 0.868 341 T HN 0.305 nan 8.240 nan 0.000 0.444 342 Y N 2.421 122.796 120.300 0.125 0.000 2.145 342 Y HA -0.179 4.373 4.550 0.003 0.000 0.286 342 Y C 2.084 177.900 175.900 -0.140 0.000 1.145 342 Y CA 1.378 59.278 58.100 -0.333 0.000 1.148 342 Y CB -0.504 37.660 38.460 -0.493 0.000 0.981 342 Y HN 0.149 nan 8.280 nan 0.000 0.507 343 D N -0.011 120.406 120.400 0.030 0.000 2.123 343 D HA -0.179 4.463 4.640 0.004 0.000 0.196 343 D C 2.031 178.326 176.300 -0.008 0.000 0.992 343 D CA 1.555 55.547 54.000 -0.014 0.000 0.833 343 D CB -0.188 40.653 40.800 0.067 0.000 0.954 343 D HN 0.428 nan 8.370 nan 0.000 0.455 344 E N 0.391 120.641 120.200 0.082 0.000 2.077 344 E HA -0.092 4.261 4.350 0.004 0.000 0.193 344 E C 2.485 179.118 176.600 0.055 0.000 0.989 344 E CA 0.271 56.728 56.400 0.095 0.000 0.800 344 E CB -0.343 29.437 29.700 0.133 0.000 0.746 344 E HN 0.179 nan 8.360 nan 0.000 0.452 345 V N 1.997 121.903 119.914 -0.013 0.000 2.261 345 V HA -0.245 3.877 4.120 0.004 0.000 0.246 345 V C 2.429 178.482 176.094 -0.068 0.000 1.047 345 V CA 1.290 63.561 62.300 -0.048 0.000 1.015 345 V CB -0.443 31.300 31.823 -0.134 0.000 0.642 345 V HN 0.210 nan 8.190 nan 0.000 0.446 346 I N 1.445 121.866 120.570 -0.248 0.000 2.248 346 I HA -0.188 3.984 4.170 0.004 0.000 0.248 346 I C 2.334 178.426 176.117 -0.041 0.000 1.107 346 I CA 2.358 63.531 61.300 -0.212 0.000 1.373 346 I CB -1.232 36.571 38.000 -0.329 0.000 1.055 346 I HN 0.566 nan 8.210 nan 0.000 0.418 347 S N -0.410 115.295 115.700 0.009 0.000 2.605 347 S HA 0.029 4.501 4.470 0.004 0.000 0.217 347 S C 0.568 175.229 174.600 0.102 0.000 0.958 347 S CA -0.546 57.681 58.200 0.045 0.000 0.919 347 S CB -0.865 62.360 63.200 0.040 0.000 0.780 347 S HN 0.228 nan 8.310 nan 0.000 0.507 348 F N 3.112 123.059 119.950 -0.005 0.000 2.543 348 F HA 0.416 4.946 4.527 0.004 0.000 0.375 348 F C -0.362 175.450 175.800 0.020 0.000 1.075 348 F CA -0.568 57.442 58.000 0.016 0.000 1.225 348 F CB 0.584 39.603 39.000 0.032 0.000 1.099 348 F HN -0.067 nan 8.300 nan 0.000 0.561 349 V N 8.541 128.011 119.914 -0.739 0.000 2.370 349 V HA 0.326 4.448 4.120 0.004 0.000 0.283 349 V C -1.963 173.492 176.094 -1.066 0.000 1.023 349 V CA -1.823 60.088 62.300 -0.649 0.000 0.857 349 V CB 1.172 32.804 31.823 -0.318 0.000 0.985 349 V HN 0.693 nan 8.190 nan 0.000 0.443 350 P HA 0.248 nan 4.420 nan 0.000 0.270 350 P C -2.610 174.543 177.300 -0.246 0.000 1.223 350 P CA -0.909 61.929 63.100 -0.437 0.000 0.785 350 P CB -0.138 31.506 31.700 -0.092 0.000 0.923 351 P HA 0.234 nan 4.420 nan 0.000 0.275 351 P C -2.285 174.979 177.300 -0.059 0.000 1.227 351 P CA -0.991 62.070 63.100 -0.065 0.000 0.781 351 P CB -0.841 30.855 31.700 -0.007 0.000 0.906 352 P HA 0.007 nan 4.420 nan 0.000 0.262 352 P C -0.498 176.774 177.300 -0.047 0.000 1.182 352 P CA -0.032 63.036 63.100 -0.053 0.000 0.761 352 P CB 0.216 31.888 31.700 -0.048 0.000 0.795 353 L N 3.487 124.682 121.223 -0.047 0.000 2.453 353 L HA 0.087 4.429 4.340 0.004 0.000 0.272 353 L C 0.789 177.634 176.870 -0.042 0.000 1.182 353 L CA 0.441 55.249 54.840 -0.053 0.000 0.858 353 L CB -0.305 41.720 42.059 -0.056 0.000 1.120 353 L HN 0.439 nan 8.230 nan 0.000 0.474 354 D N 0.000 120.376 120.400 -0.039 0.000 6.856 354 D HA 0.000 4.642 4.640 0.004 0.000 0.175 354 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 354 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 354 D HN 0.000 nan 8.370 nan 0.000 0.683