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 3ag4_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.495 177.584 -0.148 0.000 1.274 2 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 2 A CB 0.000 18.873 19.000 -0.212 0.000 0.831 3 Y N -1.044 119.241 120.300 -0.024 0.000 2.598 3 Y HA 0.867 5.417 4.550 0.000 0.000 0.340 3 Y C -2.813 173.073 175.900 -0.024 0.000 1.038 3 Y CA -3.385 54.699 58.100 -0.028 0.000 1.100 3 Y CB -0.085 38.365 38.460 -0.017 0.000 1.281 3 Y HN 0.424 nan 8.280 nan 0.000 0.488 4 P HA 0.145 nan 4.420 nan 0.000 0.266 4 P C -0.288 177.082 177.300 0.116 0.000 1.195 4 P CA 0.394 63.543 63.100 0.083 0.000 0.768 4 P CB 0.319 32.060 31.700 0.068 0.000 0.838 5 M N -1.961 117.659 119.600 0.034 0.000 2.856 5 M HA -0.273 4.207 4.480 0.000 0.000 0.189 5 M C 0.334 176.647 176.300 0.023 0.000 0.612 5 M CA 0.855 56.175 55.300 0.033 0.000 0.673 5 M CB -1.596 31.040 32.600 0.060 0.000 2.440 5 M HN 0.513 nan 8.290 nan 0.000 0.437 6 Q N 1.086 120.829 119.800 -0.095 0.000 2.361 6 Q HA 0.181 4.521 4.340 0.000 0.000 0.276 6 Q C 0.779 176.710 176.000 -0.116 0.000 1.022 6 Q CA 0.230 55.910 55.803 -0.204 0.000 0.898 6 Q CB 0.683 29.013 28.738 -0.679 0.000 1.246 6 Q HN 0.590 nan 8.270 nan 0.000 0.410 7 L N 2.334 123.528 121.223 -0.050 0.000 2.467 7 L HA 0.352 4.692 4.340 0.000 0.000 0.213 7 L C 1.052 177.869 176.870 -0.088 0.000 1.053 7 L CA 0.443 55.259 54.840 -0.041 0.000 0.847 7 L CB 0.176 42.246 42.059 0.019 0.000 1.075 7 L HN 0.744 nan 8.230 nan 0.000 0.479 8 G N -1.016 107.739 108.800 -0.075 0.000 3.119 8 G HA2 0.426 4.386 3.960 0.000 0.000 0.206 8 G HA3 0.426 4.386 3.960 0.000 0.000 0.206 8 G C -0.909 173.872 174.900 -0.198 0.000 1.313 8 G CA -0.615 44.399 45.100 -0.144 0.000 1.010 8 G HN -0.183 nan 8.290 nan 0.000 0.578 9 F N 0.795 120.708 119.950 -0.061 0.000 2.490 9 F HA 0.206 4.733 4.527 0.000 0.000 0.336 9 F C 1.474 177.251 175.800 -0.037 0.000 1.178 9 F CA -0.025 57.927 58.000 -0.081 0.000 1.301 9 F CB 0.634 39.580 39.000 -0.089 0.000 1.175 9 F HN 0.242 nan 8.300 nan 0.000 0.593 10 Q N 1.168 121.081 119.800 0.189 0.000 2.428 10 Q HA -0.014 4.326 4.340 0.000 0.000 0.276 10 Q C -0.781 175.318 176.000 0.165 0.000 1.059 10 Q CA -0.370 55.521 55.803 0.147 0.000 0.923 10 Q CB 0.271 29.077 28.738 0.114 0.000 1.283 10 Q HN 0.427 nan 8.270 nan 0.000 0.447 11 D N 0.652 121.158 120.400 0.178 0.000 2.423 11 D HA 0.150 4.790 4.640 0.000 0.000 0.238 11 D C -0.445 175.892 176.300 0.062 0.000 1.142 11 D CA 0.179 54.251 54.000 0.120 0.000 0.884 11 D CB 0.530 41.403 40.800 0.123 0.000 1.199 11 D HN 0.569 nan 8.370 nan 0.000 0.438 12 A N 1.757 124.580 122.820 0.004 0.000 2.440 12 A HA 0.290 4.610 4.320 0.000 0.000 0.251 12 A C 1.063 178.610 177.584 -0.061 0.000 1.089 12 A CA -0.070 51.936 52.037 -0.052 0.000 0.779 12 A CB 0.337 19.287 19.000 -0.085 0.000 1.022 12 A HN 0.546 nan 8.150 nan 0.000 0.492 13 T N 0.791 115.262 114.554 -0.139 0.000 2.990 13 T HA 0.175 4.525 4.350 0.000 0.000 0.249 13 T C 0.784 175.354 174.700 -0.217 0.000 1.039 13 T CA 0.882 62.831 62.100 -0.253 0.000 1.036 13 T CB -0.109 68.417 68.868 -0.569 0.000 0.994 13 T HN 0.982 nan 8.240 nan 0.000 0.489 14 S N 0.466 116.069 115.700 -0.162 0.000 2.599 14 S HA 0.515 4.985 4.470 0.000 0.000 0.294 14 S C -2.659 171.890 174.600 -0.085 0.000 1.094 14 S CA -1.488 56.637 58.200 -0.125 0.000 0.931 14 S CB 2.211 65.333 63.200 -0.130 0.000 1.093 14 S HN -0.250 nan 8.310 nan 0.000 0.488 15 P HA -0.042 nan 4.420 nan 0.000 0.219 15 P C 1.250 178.529 177.300 -0.035 0.000 1.146 15 P CA 0.711 63.792 63.100 -0.031 0.000 0.808 15 P CB 0.033 31.720 31.700 -0.023 0.000 0.779 16 I N -1.657 118.880 120.570 -0.056 0.000 2.233 16 I HA -0.136 4.034 4.170 0.000 0.000 0.243 16 I C 2.168 178.231 176.117 -0.090 0.000 1.093 16 I CA 1.387 62.648 61.300 -0.063 0.000 1.380 16 I CB -1.347 36.613 38.000 -0.066 0.000 1.067 16 I HN 0.020 nan 8.210 nan 0.000 0.413 17 M N 1.222 120.753 119.600 -0.115 0.000 2.108 17 M HA -0.252 4.228 4.480 0.000 0.000 0.257 17 M C 2.042 178.246 176.300 -0.159 0.000 1.071 17 M CA 1.856 57.061 55.300 -0.158 0.000 1.093 17 M CB -0.489 32.015 32.600 -0.161 0.000 1.345 17 M HN 0.214 nan 8.290 nan 0.000 0.403 18 E N -0.875 119.260 120.200 -0.107 0.000 2.047 18 E HA -0.198 4.152 4.350 0.000 0.000 0.191 18 E C 1.996 178.529 176.600 -0.111 0.000 0.987 18 E CA 1.118 57.447 56.400 -0.118 0.000 0.799 18 E CB -0.266 29.427 29.700 -0.011 0.000 0.752 18 E HN 0.447 nan 8.360 nan 0.000 0.449 19 E N 0.905 121.119 120.200 0.023 0.000 2.108 19 E HA -0.235 4.115 4.350 0.000 0.000 0.203 19 E C 2.174 178.809 176.600 0.059 0.000 1.022 19 E CA 1.117 57.566 56.400 0.082 0.000 0.823 19 E CB -0.345 29.368 29.700 0.022 0.000 0.744 19 E HN 0.309 nan 8.360 nan 0.000 0.456 20 L N 0.062 121.263 121.223 -0.036 0.000 2.093 20 L HA -0.158 4.182 4.340 0.000 0.000 0.208 20 L C 2.606 179.444 176.870 -0.053 0.000 1.085 20 L CA 0.613 55.439 54.840 -0.024 0.000 0.755 20 L CB -0.367 41.576 42.059 -0.193 0.000 0.904 20 L HN 0.128 nan 8.230 nan 0.000 0.435 21 L N -1.218 119.887 121.223 -0.197 0.000 2.046 21 L HA -0.229 4.111 4.340 0.000 0.000 0.208 21 L C 2.754 179.594 176.870 -0.049 0.000 1.077 21 L CA 0.986 55.734 54.840 -0.154 0.000 0.747 21 L CB -0.833 41.073 42.059 -0.255 0.000 0.896 21 L HN 0.358 nan 8.230 nan 0.000 0.432 22 H N -1.041 118.099 119.070 0.116 0.000 2.363 22 H HA -0.161 4.395 4.556 0.000 0.000 0.301 22 H C 2.084 177.512 175.328 0.166 0.000 1.074 22 H CA 1.533 57.654 56.048 0.123 0.000 1.354 22 H CB -0.509 29.307 29.762 0.090 0.000 1.397 22 H HN 0.309 nan 8.280 nan 0.000 0.516 23 F N 1.417 121.462 119.950 0.158 0.000 2.161 23 F HA -0.245 4.282 4.527 0.000 0.000 0.300 23 F C 2.860 178.781 175.800 0.202 0.000 1.089 23 F CA 1.631 59.715 58.000 0.141 0.000 1.282 23 F CB -0.223 38.824 39.000 0.078 0.000 1.010 23 F HN 0.232 nan 8.300 nan 0.000 0.485 24 H N -0.286 118.727 119.070 -0.094 0.000 2.389 24 H HA -0.156 4.400 4.556 0.000 0.000 0.299 24 H C 1.550 176.829 175.328 -0.083 0.000 1.081 24 H CA 1.738 57.714 56.048 -0.121 0.000 1.345 24 H CB -0.184 29.684 29.762 0.177 0.000 1.393 24 H HN 0.265 nan 8.280 nan 0.000 0.520 25 D N -0.229 120.155 120.400 -0.026 0.000 2.097 25 D HA -0.169 4.471 4.640 0.000 0.000 0.195 25 D C 2.132 178.390 176.300 -0.071 0.000 0.989 25 D CA 1.494 55.462 54.000 -0.054 0.000 0.827 25 D CB -0.660 40.205 40.800 0.108 0.000 0.966 25 D HN 0.584 nan 8.370 nan 0.000 0.456 26 H N 0.300 119.307 119.070 -0.104 0.000 2.319 26 H HA -0.119 4.437 4.556 0.000 0.000 0.297 26 H C 1.756 176.964 175.328 -0.200 0.000 1.097 26 H CA 2.725 58.712 56.048 -0.103 0.000 1.285 26 H CB -0.217 29.530 29.762 -0.024 0.000 1.368 26 H HN -0.013 nan 8.280 nan 0.000 0.495 27 T N 0.715 115.037 114.554 -0.387 0.000 2.737 27 T HA -0.119 4.231 4.350 0.000 0.000 0.265 27 T C 1.980 176.417 174.700 -0.437 0.000 1.038 27 T CA 1.216 63.036 62.100 -0.468 0.000 1.144 27 T CB -0.428 68.130 68.868 -0.516 0.000 0.866 27 T HN 0.225 nan 8.240 nan 0.000 0.434 28 L N 0.771 121.681 121.223 -0.522 0.000 2.201 28 L HA 0.181 4.521 4.340 0.000 0.000 0.212 28 L C 2.267 178.852 176.870 -0.475 0.000 1.105 28 L CA 1.341 55.798 54.840 -0.638 0.000 0.775 28 L CB -0.668 40.895 42.059 -0.827 0.000 0.913 28 L HN 0.251 nan 8.230 nan 0.000 0.440 29 M N -0.760 118.701 119.600 -0.232 0.000 2.115 29 M HA -0.292 4.188 4.480 0.000 0.000 0.258 29 M C 2.234 178.483 176.300 -0.084 0.000 1.071 29 M CA 2.406 57.678 55.300 -0.047 0.000 1.100 29 M CB -0.276 32.291 32.600 -0.056 0.000 1.292 29 M HN 0.288 nan 8.290 nan 0.000 0.415 30 I N -0.313 120.139 120.570 -0.196 0.000 2.113 30 I HA -0.363 3.807 4.170 0.000 0.000 0.242 30 I C 2.277 178.309 176.117 -0.141 0.000 1.064 30 I CA 1.598 62.796 61.300 -0.170 0.000 1.320 30 I CB -0.705 37.152 38.000 -0.238 0.000 1.028 30 I HN 0.203 nan 8.210 nan 0.000 0.406 31 V N 0.343 120.116 119.914 -0.234 0.000 2.380 31 V HA -0.324 3.796 4.120 0.000 0.000 0.251 31 V C 2.170 178.175 176.094 -0.149 0.000 1.063 31 V CA 2.104 64.255 62.300 -0.249 0.000 1.055 31 V CB -0.672 30.914 31.823 -0.396 0.000 0.657 31 V HN 0.315 nan 8.190 nan 0.000 0.455 32 F N -1.624 118.279 119.950 -0.079 0.000 2.094 32 F HA -0.099 4.428 4.527 0.000 0.000 0.291 32 F C 2.199 177.971 175.800 -0.046 0.000 1.109 32 F CA 0.606 58.571 58.000 -0.059 0.000 1.221 32 F CB -0.343 38.620 39.000 -0.062 0.000 1.014 32 F HN 0.061 nan 8.300 nan 0.000 0.473 33 L N 0.894 122.219 121.223 0.169 0.000 2.054 33 L HA -0.355 3.985 4.340 0.000 0.000 0.240 33 L C 2.221 179.123 176.870 0.053 0.000 1.107 33 L CA 1.972 56.853 54.840 0.069 0.000 0.833 33 L CB -1.378 40.697 42.059 0.028 0.000 0.929 33 L HN 0.148 nan 8.230 nan 0.000 0.447 34 I N -0.931 119.656 120.570 0.028 0.000 2.151 34 I HA -0.372 3.798 4.170 0.000 0.000 0.243 34 I C 2.473 178.612 176.117 0.036 0.000 1.080 34 I CA 1.788 63.099 61.300 0.019 0.000 1.339 34 I CB -0.478 37.517 38.000 -0.009 0.000 1.039 34 I HN 0.466 nan 8.210 nan 0.000 0.409 35 S N -0.041 115.692 115.700 0.055 0.000 2.406 35 S HA -0.146 4.324 4.470 0.000 0.000 0.228 35 S C 2.076 176.723 174.600 0.078 0.000 1.020 35 S CA 1.000 59.238 58.200 0.064 0.000 0.965 35 S CB -0.630 62.629 63.200 0.098 0.000 0.798 35 S HN 0.587 nan 8.310 nan 0.000 0.488 36 S N 2.619 118.374 115.700 0.091 0.000 2.348 36 S HA 0.022 4.492 4.470 0.000 0.000 0.219 36 S C 1.853 176.519 174.600 0.110 0.000 1.033 36 S CA 0.723 58.972 58.200 0.082 0.000 0.974 36 S CB -1.091 62.136 63.200 0.046 0.000 0.868 36 S HN 0.362 nan 8.310 nan 0.000 0.459 37 L N 1.979 123.254 121.223 0.087 0.000 2.030 37 L HA -0.164 4.176 4.340 0.000 0.000 0.222 37 L C 2.499 179.461 176.870 0.153 0.000 1.082 37 L CA 2.140 57.052 54.840 0.121 0.000 0.785 37 L CB -0.896 41.208 42.059 0.075 0.000 0.895 37 L HN 0.296 nan 8.230 nan 0.000 0.439 38 V N -0.759 119.205 119.914 0.084 0.000 2.287 38 V HA -0.289 3.831 4.120 0.000 0.000 0.248 38 V C 2.409 178.531 176.094 0.047 0.000 1.053 38 V CA 1.886 64.213 62.300 0.045 0.000 1.027 38 V CB -0.699 31.128 31.823 0.006 0.000 0.646 38 V HN 0.585 nan 8.190 nan 0.000 0.447 39 L N -0.839 120.429 121.223 0.075 0.000 2.131 39 L HA -0.164 4.176 4.340 0.000 0.000 0.210 39 L C 2.196 179.094 176.870 0.047 0.000 1.092 39 L CA 2.031 56.902 54.840 0.053 0.000 0.759 39 L CB -0.830 41.271 42.059 0.070 0.000 0.903 39 L HN 0.470 nan 8.230 nan 0.000 0.435 40 Y N 0.043 120.341 120.300 -0.003 0.000 2.114 40 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 40 Y C 2.378 178.278 175.900 0.001 0.000 1.119 40 Y CA 1.960 60.059 58.100 -0.001 0.000 1.108 40 Y CB -0.516 37.945 38.460 0.002 0.000 0.995 40 Y HN 0.147 nan 8.280 nan 0.000 0.491 41 I N 0.294 120.760 120.570 -0.173 0.000 2.143 41 I HA -0.415 3.755 4.170 0.000 0.000 0.245 41 I C 2.604 178.595 176.117 -0.210 0.000 1.068 41 I CA 1.937 63.127 61.300 -0.184 0.000 1.326 41 I CB -0.542 37.458 38.000 -0.000 0.000 1.028 41 I HN 0.355 nan 8.210 nan 0.000 0.412 42 I N 0.438 120.923 120.570 -0.141 0.000 2.208 42 I HA -0.351 3.819 4.170 0.000 0.000 0.245 42 I C 2.695 178.720 176.117 -0.154 0.000 1.097 42 I CA 2.123 63.351 61.300 -0.120 0.000 1.363 42 I CB -0.145 37.810 38.000 -0.075 0.000 1.051 42 I HN 0.402 nan 8.210 nan 0.000 0.413 43 S N 0.326 115.899 115.700 -0.211 0.000 2.428 43 S HA -0.144 4.326 4.470 0.000 0.000 0.230 43 S C 1.904 176.367 174.600 -0.229 0.000 1.014 43 S CA 0.465 58.557 58.200 -0.180 0.000 0.957 43 S CB -0.548 62.569 63.200 -0.138 0.000 0.784 43 S HN 0.355 nan 8.310 nan 0.000 0.499 44 L N 1.479 122.476 121.223 -0.376 0.000 2.017 44 L HA 0.024 4.364 4.340 0.000 0.000 0.208 44 L C 2.462 179.246 176.870 -0.142 0.000 1.073 44 L CA 1.809 56.475 54.840 -0.291 0.000 0.745 44 L CB -0.686 41.145 42.059 -0.380 0.000 0.894 44 L HN 0.211 nan 8.230 nan 0.000 0.432 45 M N -1.147 118.380 119.600 -0.121 0.000 2.260 45 M HA -0.190 4.290 4.480 0.000 0.000 0.261 45 M C 2.019 178.288 176.300 -0.053 0.000 1.066 45 M CA 1.606 56.866 55.300 -0.066 0.000 1.082 45 M CB -1.090 31.476 32.600 -0.058 0.000 1.388 45 M HN 0.293 nan 8.290 nan 0.000 0.419 46 L N -0.527 120.657 121.223 -0.066 0.000 2.640 46 L HA 0.063 4.403 4.340 0.000 0.000 0.230 46 L C 1.012 177.858 176.870 -0.040 0.000 1.123 46 L CA 0.264 55.076 54.840 -0.047 0.000 0.900 46 L CB -0.165 41.864 42.059 -0.050 0.000 1.146 46 L HN 0.299 nan 8.230 nan 0.000 0.484 47 T N -4.579 109.948 114.554 -0.045 0.000 3.266 47 T HA 0.152 4.502 4.350 0.000 0.000 0.278 47 T C 0.305 174.994 174.700 -0.019 0.000 1.010 47 T CA -0.259 61.822 62.100 -0.032 0.000 0.909 47 T CB 0.256 69.102 68.868 -0.038 0.000 1.122 47 T HN -0.013 nan 8.240 nan 0.000 0.536 48 T N 0.544 115.089 114.554 -0.014 0.000 2.893 48 T HA 0.408 4.758 4.350 0.000 0.000 0.293 48 T C 0.436 175.136 174.700 0.000 0.000 1.027 48 T CA -0.776 61.321 62.100 -0.004 0.000 0.988 48 T CB 1.352 70.220 68.868 0.001 0.000 1.043 48 T HN -0.126 nan 8.240 nan 0.000 0.461 49 K N 2.964 123.366 120.400 0.003 0.000 2.418 49 K HA 0.225 4.545 4.320 0.000 0.000 0.195 49 K C 0.749 177.355 176.600 0.010 0.000 1.035 49 K CA 0.142 56.432 56.287 0.005 0.000 1.003 49 K CB -0.195 32.308 32.500 0.004 0.000 0.793 49 K HN 0.577 nan 8.250 nan 0.000 0.494 50 L N 2.296 123.527 121.223 0.013 0.000 2.453 50 L HA 0.015 4.355 4.340 0.000 0.000 0.272 50 L C 0.813 177.703 176.870 0.032 0.000 1.182 50 L CA 0.192 55.044 54.840 0.019 0.000 0.858 50 L CB 0.315 42.386 42.059 0.020 0.000 1.120 50 L HN 0.122 nan 8.230 nan 0.000 0.474 51 T N -1.037 113.541 114.554 0.041 0.000 2.916 51 T HA 0.463 4.814 4.350 0.000 0.000 0.292 51 T C -0.816 173.958 174.700 0.122 0.000 1.064 51 T CA -0.752 61.388 62.100 0.066 0.000 1.011 51 T CB 1.894 70.791 68.868 0.048 0.000 1.152 51 T HN 0.759 nan 8.240 nan 0.000 0.510 52 H N 0.473 119.547 119.070 0.005 0.000 3.243 52 H HA 0.340 4.896 4.556 0.000 0.000 0.330 52 H C 0.017 175.350 175.328 0.009 0.000 1.269 52 H CA -0.504 55.548 56.048 0.007 0.000 1.632 52 H CB 0.912 30.679 29.762 0.009 0.000 1.982 52 H HN 0.890 nan 8.280 nan 0.000 0.536 53 T N 0.592 115.275 114.554 0.216 0.000 3.044 53 T HA 0.156 4.506 4.350 0.000 0.000 0.260 53 T C 0.746 175.490 174.700 0.074 0.000 1.019 53 T CA 0.126 62.275 62.100 0.081 0.000 0.921 53 T CB 0.175 69.077 68.868 0.057 0.000 1.053 53 T HN 0.384 nan 8.240 nan 0.000 0.533 54 S N 1.444 117.242 115.700 0.163 0.000 2.645 54 S HA 0.404 4.874 4.470 0.000 0.000 0.266 54 S C 0.178 174.801 174.600 0.038 0.000 1.258 54 S CA -0.642 57.624 58.200 0.110 0.000 0.990 54 S CB 0.207 63.499 63.200 0.153 0.000 0.967 54 S HN 0.258 nan 8.310 nan 0.000 0.556 55 T N 2.547 117.120 114.554 0.032 0.000 2.866 55 T HA 0.116 4.466 4.350 0.000 0.000 0.293 55 T C 0.029 174.724 174.700 -0.008 0.000 1.005 55 T CA 0.661 62.764 62.100 0.005 0.000 1.162 55 T CB -0.519 68.357 68.868 0.014 0.000 0.968 55 T HN 0.467 nan 8.240 nan 0.000 0.530 56 M N 3.043 122.613 119.600 -0.051 0.000 2.300 56 M HA 0.264 4.744 4.480 0.000 0.000 0.348 56 M C 0.335 176.618 176.300 -0.029 0.000 1.151 56 M CA -0.804 54.457 55.300 -0.064 0.000 1.046 56 M CB 1.251 33.773 32.600 -0.130 0.000 1.647 56 M HN 0.479 nan 8.290 nan 0.000 0.451 57 D N 1.680 122.067 120.400 -0.021 0.000 2.348 57 D HA 0.288 4.928 4.640 0.000 0.000 0.253 57 D C 0.031 176.297 176.300 -0.056 0.000 1.161 57 D CA 0.176 54.159 54.000 -0.028 0.000 0.876 57 D CB 1.610 42.397 40.800 -0.022 0.000 1.160 57 D HN 0.788 nan 8.370 nan 0.000 0.459 58 A N 3.900 126.684 122.820 -0.060 0.000 2.085 58 A HA -0.028 4.292 4.320 0.000 0.000 0.208 58 A C 1.180 178.667 177.584 -0.163 0.000 1.191 58 A CA 0.098 52.078 52.037 -0.096 0.000 0.799 58 A CB 0.186 19.172 19.000 -0.024 0.000 0.877 58 A HN 0.463 nan 8.150 nan 0.000 0.473 59 Q N 0.973 120.707 119.800 -0.111 0.000 2.664 59 Q HA 0.363 4.703 4.340 0.000 0.000 0.223 59 Q C -0.070 175.852 176.000 -0.129 0.000 1.298 59 Q CA 0.868 56.605 55.803 -0.110 0.000 0.965 59 Q CB -0.299 28.402 28.738 -0.062 0.000 1.510 59 Q HN 0.738 nan 8.270 nan 0.000 0.567 60 E N -0.339 119.744 120.200 -0.196 0.000 1.883 60 E HA -0.115 4.235 4.350 0.000 0.000 0.263 60 E C 0.544 176.970 176.600 -0.289 0.000 1.061 60 E CA 0.335 56.623 56.400 -0.186 0.000 1.846 60 E CB -0.883 28.734 29.700 -0.138 0.000 3.533 60 E HN 0.075 nan 8.360 nan 0.000 1.003 61 V N 1.943 121.615 119.914 -0.403 0.000 2.490 61 V HA -0.199 3.921 4.120 0.000 0.000 0.250 61 V C 1.783 177.160 176.094 -1.196 0.000 1.061 61 V CA 2.640 64.530 62.300 -0.683 0.000 1.064 61 V CB -0.364 31.050 31.823 -0.682 0.000 0.670 61 V HN 0.367 nan 8.190 nan 0.000 0.461 62 E N -0.632 118.981 120.200 -0.978 0.000 2.153 62 E HA -0.198 4.152 4.350 0.000 0.000 0.194 62 E C 2.144 178.509 176.600 -0.392 0.000 0.988 62 E CA 1.760 57.690 56.400 -0.784 0.000 0.811 62 E CB -0.368 29.165 29.700 -0.279 0.000 0.746 62 E HN 0.624 nan 8.360 nan 0.000 0.466 63 T N 1.791 116.173 114.554 -0.286 0.000 2.684 63 T HA -0.140 4.210 4.350 0.000 0.000 0.267 63 T C 1.924 176.564 174.700 -0.101 0.000 1.036 63 T CA 0.963 62.979 62.100 -0.141 0.000 1.148 63 T CB -0.049 68.754 68.868 -0.108 0.000 0.863 63 T HN 0.054 nan 8.240 nan 0.000 0.436 64 I N 0.659 121.136 120.570 -0.156 0.000 2.202 64 I HA -0.045 4.125 4.170 0.000 0.000 0.242 64 I C 2.091 178.272 176.117 0.107 0.000 1.091 64 I CA 0.751 62.034 61.300 -0.028 0.000 1.368 64 I CB -1.532 36.455 38.000 -0.021 0.000 1.058 64 I HN 0.598 nan 8.210 nan 0.000 0.410 65 W N 0.718 122.023 121.300 0.009 0.000 3.405 65 W HA 0.262 4.922 4.660 0.000 0.000 0.300 65 W C 1.506 178.030 176.519 0.008 0.000 1.286 65 W CA -0.107 57.243 57.345 0.009 0.000 1.762 65 W CB -1.608 27.857 29.460 0.008 0.000 1.087 65 W HN -0.154 nan 8.180 nan 0.000 0.703 66 T N 0.479 115.217 114.554 0.306 0.000 3.071 66 T HA 0.097 4.447 4.350 0.000 0.000 0.239 66 T C 1.804 176.573 174.700 0.115 0.000 0.997 66 T CA 0.861 63.080 62.100 0.199 0.000 1.134 66 T CB 0.097 69.058 68.868 0.154 0.000 0.928 66 T HN -0.063 nan 8.240 nan 0.000 0.453 67 I N 1.680 122.300 120.570 0.084 0.000 2.252 67 I HA -0.046 4.124 4.170 0.000 0.000 0.245 67 I C 2.207 178.362 176.117 0.063 0.000 1.102 67 I CA 1.087 62.421 61.300 0.058 0.000 1.385 67 I CB -1.038 36.983 38.000 0.035 0.000 1.064 67 I HN 0.246 nan 8.210 nan 0.000 0.414 68 L N 1.047 122.317 121.223 0.079 0.000 1.994 68 L HA -0.105 4.235 4.340 0.000 0.000 0.208 68 L C -0.163 176.747 176.870 0.067 0.000 1.071 68 L CA 2.420 57.304 54.840 0.073 0.000 0.745 68 L CB -2.285 39.826 42.059 0.088 0.000 0.892 68 L HN 0.111 nan 8.230 nan 0.000 0.431 69 P HA -0.212 nan 4.420 nan 0.000 0.215 69 P C 1.580 178.911 177.300 0.052 0.000 1.157 69 P CA 2.051 65.186 63.100 0.058 0.000 0.874 69 P CB -0.102 31.635 31.700 0.062 0.000 0.790 70 A N -0.880 121.974 122.820 0.057 0.000 1.908 70 A HA -0.214 4.106 4.320 0.000 0.000 0.218 70 A C 2.245 179.858 177.584 0.048 0.000 1.181 70 A CA 1.653 53.720 52.037 0.050 0.000 0.627 70 A CB -1.693 17.336 19.000 0.048 0.000 0.818 70 A HN 0.121 nan 8.150 nan 0.000 0.445 71 I N -0.544 120.055 120.570 0.048 0.000 2.179 71 I HA -0.275 3.895 4.170 0.000 0.000 0.242 71 I C 2.306 178.454 176.117 0.052 0.000 1.088 71 I CA 1.511 62.839 61.300 0.047 0.000 1.357 71 I CB -0.329 37.697 38.000 0.044 0.000 1.051 71 I HN 0.301 nan 8.210 nan 0.000 0.409 72 I N 0.403 121.000 120.570 0.045 0.000 2.208 72 I HA -0.318 3.852 4.170 0.000 0.000 0.245 72 I C 2.384 178.530 176.117 0.049 0.000 1.097 72 I CA 1.500 62.822 61.300 0.037 0.000 1.363 72 I CB -0.297 37.714 38.000 0.018 0.000 1.051 72 I HN 0.200 nan 8.210 nan 0.000 0.413 73 L N -0.024 121.230 121.223 0.051 0.000 2.093 73 L HA -0.194 4.146 4.340 0.000 0.000 0.208 73 L C 2.460 179.380 176.870 0.085 0.000 1.085 73 L CA 1.310 56.188 54.840 0.063 0.000 0.755 73 L CB -0.419 41.672 42.059 0.054 0.000 0.904 73 L HN 0.209 nan 8.230 nan 0.000 0.435 74 I N -0.735 119.881 120.570 0.075 0.000 2.226 74 I HA -0.280 3.890 4.170 0.000 0.000 0.245 74 I C 2.146 178.330 176.117 0.111 0.000 1.100 74 I CA 0.844 62.192 61.300 0.080 0.000 1.374 74 I CB -0.205 37.831 38.000 0.060 0.000 1.057 74 I HN 0.163 nan 8.210 nan 0.000 0.413 75 L N 0.196 121.493 121.223 0.124 0.000 2.261 75 L HA -0.189 4.151 4.340 0.000 0.000 0.216 75 L C 2.193 179.275 176.870 0.352 0.000 1.114 75 L CA 1.808 56.764 54.840 0.194 0.000 0.777 75 L CB -0.827 41.334 42.059 0.169 0.000 0.910 75 L HN 0.270 nan 8.230 nan 0.000 0.440 76 I N -1.756 118.979 120.570 0.275 0.000 2.731 76 I HA -0.073 4.097 4.170 0.000 0.000 0.260 76 I C 2.422 178.747 176.117 0.347 0.000 1.138 76 I CA 0.754 62.278 61.300 0.373 0.000 1.461 76 I CB -0.344 37.787 38.000 0.218 0.000 1.128 76 I HN 0.123 nan 8.210 nan 0.000 0.438 77 A N 0.985 123.926 122.820 0.202 0.000 1.929 77 A HA -0.111 4.209 4.320 0.000 0.000 0.216 77 A C 2.137 179.772 177.584 0.086 0.000 1.176 77 A CA 1.132 53.251 52.037 0.135 0.000 0.628 77 A CB -0.486 18.570 19.000 0.094 0.000 0.816 77 A HN 0.227 nan 8.150 nan 0.000 0.444 78 L N 0.310 121.585 121.223 0.087 0.000 1.970 78 L HA -0.103 4.237 4.340 0.000 0.000 0.212 78 L C -0.298 176.566 176.870 -0.010 0.000 1.071 78 L CA 2.500 57.362 54.840 0.037 0.000 0.751 78 L CB -1.628 40.455 42.059 0.039 0.000 0.889 78 L HN 0.268 nan 8.230 nan 0.000 0.432 79 P HA -0.084 nan 4.420 nan 0.000 0.220 79 P C 1.957 179.040 177.300 -0.362 0.000 1.152 79 P CA 1.210 64.243 63.100 -0.111 0.000 0.812 79 P CB 0.096 31.774 31.700 -0.035 0.000 0.792 80 S N -0.278 115.165 115.700 -0.429 0.000 2.359 80 S HA -0.108 4.362 4.470 0.000 0.000 0.224 80 S C 1.918 176.327 174.600 -0.317 0.000 1.035 80 S CA 1.105 58.892 58.200 -0.689 0.000 1.018 80 S CB -0.858 62.236 63.200 -0.178 0.000 0.876 80 S HN 0.033 nan 8.310 nan 0.000 0.448 81 L N 0.741 121.898 121.223 -0.110 0.000 2.179 81 L HA 0.055 4.395 4.340 0.000 0.000 0.208 81 L C 2.774 179.700 176.870 0.094 0.000 1.096 81 L CA 0.966 55.828 54.840 0.036 0.000 0.779 81 L CB -0.520 41.608 42.059 0.115 0.000 0.922 81 L HN 0.347 nan 8.230 nan 0.000 0.443 82 R N 1.148 121.643 120.500 -0.007 0.000 2.081 82 R HA -0.170 4.170 4.340 0.000 0.000 0.235 82 R C 2.241 178.530 176.300 -0.019 0.000 1.131 82 R CA 1.536 57.639 56.100 0.004 0.000 0.960 82 R CB -0.210 30.067 30.300 -0.039 0.000 0.856 82 R HN 0.277 nan 8.270 nan 0.000 0.436 83 I N 0.925 121.422 120.570 -0.122 0.000 2.226 83 I HA -0.283 3.887 4.170 0.000 0.000 0.245 83 I C 2.399 178.443 176.117 -0.121 0.000 1.100 83 I CA 0.700 61.916 61.300 -0.141 0.000 1.374 83 I CB -0.334 37.517 38.000 -0.247 0.000 1.057 83 I HN 0.256 nan 8.210 nan 0.000 0.413 84 L N 0.460 121.593 121.223 -0.151 0.000 1.989 84 L HA -0.272 4.068 4.340 0.000 0.000 0.211 84 L C 2.405 179.120 176.870 -0.258 0.000 1.071 84 L CA 2.134 56.842 54.840 -0.220 0.000 0.749 84 L CB -0.880 41.009 42.059 -0.283 0.000 0.890 84 L HN 0.140 nan 8.230 nan 0.000 0.431 85 Y N -0.905 119.352 120.300 -0.071 0.000 2.263 85 Y HA -0.218 4.332 4.550 0.000 0.000 0.292 85 Y C 2.611 178.482 175.900 -0.050 0.000 1.130 85 Y CA 1.741 59.809 58.100 -0.053 0.000 1.179 85 Y CB -0.396 38.035 38.460 -0.048 0.000 0.998 85 Y HN 0.330 nan 8.280 nan 0.000 0.532 86 M N -0.072 119.577 119.600 0.081 0.000 2.073 86 M HA -0.299 4.181 4.480 0.000 0.000 0.258 86 M C 1.816 178.110 176.300 -0.009 0.000 1.070 86 M CA 2.105 57.420 55.300 0.024 0.000 1.103 86 M CB -0.349 32.252 32.600 0.002 0.000 1.321 86 M HN 0.307 nan 8.290 nan 0.000 0.405 87 M N -0.087 119.488 119.600 -0.041 0.000 2.213 87 M HA -0.182 4.298 4.480 0.000 0.000 0.263 87 M C 1.510 177.777 176.300 -0.055 0.000 1.062 87 M CA 1.996 57.263 55.300 -0.056 0.000 1.105 87 M CB -0.894 31.659 32.600 -0.078 0.000 1.385 87 M HN 0.383 nan 8.290 nan 0.000 0.417 88 D N 0.738 121.098 120.400 -0.067 0.000 2.269 88 D HA -0.054 4.586 4.640 0.000 0.000 0.208 88 D C 0.269 176.564 176.300 -0.009 0.000 0.963 88 D CA 0.440 54.406 54.000 -0.057 0.000 0.864 88 D CB 0.210 40.949 40.800 -0.102 0.000 0.936 88 D HN 0.290 nan 8.370 nan 0.000 0.505 89 E N 0.127 120.334 120.200 0.011 0.000 2.442 89 E HA 0.023 4.373 4.350 0.000 0.000 0.262 89 E C 0.183 176.784 176.600 0.001 0.000 1.004 89 E CA -0.194 56.217 56.400 0.018 0.000 0.928 89 E CB 0.735 30.445 29.700 0.017 0.000 0.937 89 E HN 0.290 nan 8.360 nan 0.000 0.446 90 I N 3.433 124.005 120.570 0.003 0.000 2.845 90 I HA -0.183 3.987 4.170 0.000 0.000 0.296 90 I C 1.419 177.532 176.117 -0.006 0.000 1.216 90 I CA 0.902 62.201 61.300 -0.003 0.000 1.438 90 I CB 0.029 38.029 38.000 -0.000 0.000 1.342 90 I HN 0.665 nan 8.210 nan 0.000 0.577 91 N N 3.760 122.454 118.700 -0.010 0.000 2.129 91 N HA 0.030 4.770 4.740 0.000 0.000 0.222 91 N C -0.657 174.848 175.510 -0.008 0.000 1.303 91 N CA -0.406 52.638 53.050 -0.010 0.000 0.897 91 N CB 0.474 38.952 38.487 -0.015 0.000 1.093 91 N HN 0.583 nan 8.380 nan 0.000 0.501 92 N N 2.240 120.935 118.700 -0.008 0.000 2.469 92 N HA -0.058 4.682 4.740 0.000 0.000 0.283 92 N C -2.801 172.706 175.510 -0.004 0.000 1.326 92 N CA 0.388 53.436 53.050 -0.004 0.000 0.646 92 N CB -0.672 37.816 38.487 0.002 0.000 0.894 92 N HN 0.416 nan 8.380 nan 0.000 0.533 93 P HA 0.292 nan 4.420 nan 0.000 0.276 93 P C 0.124 177.427 177.300 0.006 0.000 1.244 93 P CA -0.337 62.756 63.100 -0.012 0.000 0.801 93 P CB 0.838 32.522 31.700 -0.026 0.000 1.006 94 S N -0.076 115.633 115.700 0.015 0.000 2.535 94 S HA 0.209 4.679 4.470 0.000 0.000 0.214 94 S C 0.433 175.076 174.600 0.072 0.000 0.980 94 S CA 0.066 58.297 58.200 0.051 0.000 0.907 94 S CB -0.282 62.955 63.200 0.062 0.000 0.790 94 S HN 0.413 nan 8.310 nan 0.000 0.510 95 L N 0.986 122.228 121.223 0.032 0.000 2.505 95 L HA 0.562 4.902 4.340 0.000 0.000 0.259 95 L C -1.591 175.267 176.870 -0.020 0.000 0.952 95 L CA 0.092 54.957 54.840 0.042 0.000 0.840 95 L CB 1.950 44.037 42.059 0.046 0.000 1.358 95 L HN -0.148 nan 8.230 nan 0.000 0.409 96 T N 3.450 117.980 114.554 -0.040 0.000 2.824 96 T HA 0.779 5.129 4.350 0.000 0.000 0.282 96 T C -1.096 173.530 174.700 -0.123 0.000 0.993 96 T CA -0.451 61.595 62.100 -0.089 0.000 0.967 96 T CB 1.741 70.554 68.868 -0.091 0.000 0.960 96 T HN 0.396 nan 8.240 nan 0.000 0.441 97 V N 3.468 123.253 119.914 -0.215 0.000 2.604 97 V HA 0.508 4.628 4.120 0.000 0.000 0.305 97 V C -0.226 175.681 176.094 -0.312 0.000 1.043 97 V CA -1.042 61.039 62.300 -0.364 0.000 0.888 97 V CB 2.092 33.574 31.823 -0.568 0.000 0.995 97 V HN 0.720 nan 8.190 nan 0.000 0.429 98 K N 1.471 121.707 120.400 -0.273 0.000 2.123 98 K HA 0.699 5.019 4.320 0.000 0.000 0.259 98 K C -0.433 175.986 176.600 -0.301 0.000 0.960 98 K CA -0.388 55.745 56.287 -0.256 0.000 0.872 98 K CB 1.914 34.309 32.500 -0.174 0.000 1.079 98 K HN 0.738 nan 8.250 nan 0.000 0.440 99 T N 2.262 116.580 114.554 -0.393 0.000 2.861 99 T HA 0.524 4.874 4.350 0.000 0.000 0.287 99 T C -1.136 173.386 174.700 -0.296 0.000 1.003 99 T CA -0.898 60.916 62.100 -0.478 0.000 0.977 99 T CB 0.637 69.037 68.868 -0.781 0.000 0.996 99 T HN 0.326 nan 8.240 nan 0.000 0.448 100 M N 3.699 123.149 119.600 -0.250 0.000 2.243 100 M HA 0.420 4.900 4.480 0.000 0.000 0.324 100 M C 0.694 176.727 176.300 -0.445 0.000 1.031 100 M CA -0.646 54.479 55.300 -0.292 0.000 0.949 100 M CB 1.040 33.446 32.600 -0.323 0.000 1.615 100 M HN 0.801 nan 8.290 nan 0.000 0.430 101 G N 2.976 111.437 108.800 -0.565 0.000 2.467 101 G HA2 0.526 4.486 3.960 0.000 0.000 0.257 101 G HA3 0.526 4.486 3.960 0.000 0.000 0.257 101 G C -0.531 173.491 174.900 -1.463 0.000 1.227 101 G CA -0.117 44.240 45.100 -1.237 0.000 0.835 101 G HN 0.782 nan 8.290 nan 0.000 0.556 102 H N 0.074 118.245 119.070 -1.499 0.000 2.990 102 H HA 0.263 4.819 4.556 0.000 0.000 0.343 102 H C -0.743 173.967 175.328 -1.029 0.000 1.270 102 H CA -0.609 54.787 56.048 -1.086 0.000 1.118 102 H CB 1.766 30.639 29.762 -1.482 0.000 1.861 102 H HN 0.435 nan 8.280 nan 0.000 0.544 103 Q N 1.231 120.662 119.800 -0.615 0.000 2.377 103 Q HA 0.144 4.484 4.340 0.000 0.000 0.249 103 Q C -0.765 174.925 176.000 -0.518 0.000 1.005 103 Q CA -0.103 55.005 55.803 -1.159 0.000 0.912 103 Q CB 1.192 28.965 28.738 -1.608 0.000 1.223 103 Q HN 0.318 nan 8.270 nan 0.000 0.459 104 W N 5.543 126.946 121.300 0.172 0.000 2.466 104 W HA 0.285 4.945 4.660 0.000 0.000 0.303 104 W C -0.810 175.673 176.519 -0.060 0.000 0.999 104 W CA -0.624 56.726 57.345 0.009 0.000 1.437 104 W CB 0.561 30.107 29.460 0.143 0.000 1.274 104 W HN 0.601 nan 8.180 nan 0.000 0.417 105 Y N -0.200 119.868 120.300 -0.388 0.000 2.810 105 Y HA 0.548 5.098 4.550 0.000 0.000 0.355 105 Y C -1.978 173.601 175.900 -0.535 0.000 1.211 105 Y CA -2.481 55.309 58.100 -0.517 0.000 1.112 105 Y CB 0.432 38.156 38.460 -1.226 0.000 1.383 105 Y HN 0.097 nan 8.280 nan 0.000 0.458 106 W N 1.935 123.213 121.300 -0.036 0.000 2.606 106 W HA 0.744 5.404 4.660 0.000 0.000 0.332 106 W C -0.426 176.043 176.519 -0.085 0.000 1.052 106 W CA -0.497 56.741 57.345 -0.177 0.000 1.223 106 W CB 2.300 31.691 29.460 -0.115 0.000 1.383 106 W HN 0.715 nan 8.180 nan 0.000 0.524 107 S N 1.440 117.127 115.700 -0.022 0.000 2.568 107 S HA 0.729 5.199 4.470 0.000 0.000 0.302 107 S C -1.478 172.796 174.600 -0.543 0.000 1.082 107 S CA -0.721 57.447 58.200 -0.053 0.000 1.009 107 S CB 1.277 64.596 63.200 0.198 0.000 1.069 107 S HN 0.373 nan 8.310 nan 0.000 0.500 108 Y N 0.066 120.230 120.300 -0.227 0.000 2.462 108 Y HA 0.568 5.118 4.550 0.000 0.000 0.346 108 Y C 0.087 175.848 175.900 -0.233 0.000 0.976 108 Y CA -0.761 57.151 58.100 -0.313 0.000 1.044 108 Y CB 2.142 40.338 38.460 -0.440 0.000 1.230 108 Y HN 0.726 nan 8.280 nan 0.000 0.455 109 E N 2.289 122.477 120.200 -0.020 0.000 2.256 109 E HA 0.369 4.719 4.350 0.000 0.000 0.268 109 E C -1.886 174.783 176.600 0.115 0.000 0.877 109 E CA -0.888 55.559 56.400 0.078 0.000 0.757 109 E CB 2.143 31.847 29.700 0.007 0.000 1.183 109 E HN 0.566 nan 8.360 nan 0.000 0.418 110 Y N 1.068 121.436 120.300 0.113 0.000 2.526 110 Y HA 0.205 4.755 4.550 0.000 0.000 0.328 110 Y C 0.543 176.491 175.900 0.079 0.000 0.995 110 Y CA -0.730 57.456 58.100 0.143 0.000 1.304 110 Y CB 1.600 40.228 38.460 0.281 0.000 1.096 110 Y HN 0.505 nan 8.280 nan 0.000 0.499 111 T N -3.400 111.231 114.554 0.128 0.000 3.296 111 T HA 0.092 4.442 4.350 0.000 0.000 0.285 111 T C 0.537 175.206 174.700 -0.052 0.000 1.014 111 T CA -0.383 61.750 62.100 0.055 0.000 0.920 111 T CB 0.028 68.918 68.868 0.037 0.000 1.143 111 T HN 0.371 nan 8.240 nan 0.000 0.522 112 D N 0.998 121.301 120.400 -0.161 0.000 2.178 112 D HA -0.025 4.615 4.640 0.000 0.000 0.201 112 D C 0.612 176.593 176.300 -0.532 0.000 0.980 112 D CA 1.520 55.248 54.000 -0.453 0.000 0.842 112 D CB 0.176 40.483 40.800 -0.820 0.000 0.948 112 D HN 0.585 nan 8.370 nan 0.000 0.472 113 Y N -0.443 119.912 120.300 0.090 0.000 3.012 113 Y HA 0.239 4.789 4.550 0.000 0.000 0.236 113 Y C 1.052 176.978 175.900 0.044 0.000 1.017 113 Y CA -0.386 57.751 58.100 0.061 0.000 1.364 113 Y CB 0.364 38.858 38.460 0.057 0.000 1.491 113 Y HN -0.307 nan 8.280 nan 0.000 0.435 114 E N 0.914 121.249 120.200 0.225 0.000 2.243 114 E HA 0.229 4.579 4.350 0.000 0.000 0.260 114 E C -1.249 175.408 176.600 0.095 0.000 0.985 114 E CA -0.530 55.943 56.400 0.121 0.000 0.858 114 E CB 1.098 30.847 29.700 0.082 0.000 1.210 114 E HN 0.069 nan 8.360 nan 0.000 0.411 115 D N 1.305 121.746 120.400 0.068 0.000 2.517 115 D HA 0.177 4.817 4.640 0.000 0.000 0.220 115 D C -0.721 175.628 176.300 0.082 0.000 1.158 115 D CA -0.214 53.830 54.000 0.072 0.000 0.992 115 D CB -0.201 40.632 40.800 0.055 0.000 1.058 115 D HN -0.018 nan 8.370 nan 0.000 0.516 116 L N 2.246 123.541 121.223 0.120 0.000 2.275 116 L HA 0.613 4.953 4.340 0.000 0.000 0.288 116 L C -0.365 176.650 176.870 0.242 0.000 1.046 116 L CA -0.308 54.611 54.840 0.131 0.000 0.805 116 L CB 0.945 43.036 42.059 0.054 0.000 1.193 116 L HN 0.230 nan 8.230 nan 0.000 0.426 117 S N 4.325 120.175 115.700 0.250 0.000 2.537 117 S HA 0.890 5.360 4.470 0.000 0.000 0.270 117 S C -0.879 173.931 174.600 0.350 0.000 1.142 117 S CA -0.652 57.684 58.200 0.227 0.000 0.870 117 S CB 1.255 64.533 63.200 0.130 0.000 1.112 117 S HN 0.800 nan 8.310 nan 0.000 0.466 118 F N -0.796 119.328 119.950 0.291 0.000 2.831 118 F HA 0.833 5.360 4.527 0.000 0.000 0.318 118 F C -1.523 174.496 175.800 0.366 0.000 1.174 118 F CA -1.020 57.143 58.000 0.272 0.000 0.918 118 F CB 0.256 39.415 39.000 0.265 0.000 1.364 118 F HN 0.435 nan 8.300 nan 0.000 0.475 119 D N 0.239 120.996 120.400 0.595 0.000 2.299 119 D HA 0.536 5.176 4.640 0.000 0.000 0.243 119 D C -1.304 175.421 176.300 0.708 0.000 0.982 119 D CA -0.373 53.933 54.000 0.511 0.000 0.924 119 D CB 2.003 42.991 40.800 0.312 0.000 1.238 119 D HN 0.624 nan 8.370 nan 0.000 0.484 120 S N 1.234 117.336 115.700 0.670 0.000 2.775 120 S HA 0.448 4.918 4.470 0.000 0.000 0.277 120 S C -1.789 173.127 174.600 0.525 0.000 1.156 120 S CA -0.564 58.053 58.200 0.695 0.000 1.081 120 S CB -0.133 63.622 63.200 0.924 0.000 1.054 120 S HN 0.291 nan 8.310 nan 0.000 0.482 121 Y N 2.839 123.369 120.300 0.384 0.000 2.429 121 Y HA 0.467 5.017 4.550 0.000 0.000 0.342 121 Y C 0.553 176.622 175.900 0.283 0.000 1.004 121 Y CA -0.950 57.341 58.100 0.319 0.000 1.075 121 Y CB 1.806 40.372 38.460 0.176 0.000 1.214 121 Y HN 0.638 nan 8.280 nan 0.000 0.455 122 M N 4.037 123.901 119.600 0.440 0.000 2.245 122 M HA 0.078 4.558 4.480 0.000 0.000 0.335 122 M C -0.774 175.685 176.300 0.264 0.000 1.155 122 M CA 0.164 55.666 55.300 0.337 0.000 1.055 122 M CB 0.213 33.007 32.600 0.324 0.000 1.670 122 M HN 0.428 nan 8.290 nan 0.000 0.447 123 I N 7.268 127.961 120.570 0.206 0.000 2.452 123 I HA 0.196 4.366 4.170 0.000 0.000 0.287 123 I C -1.995 174.183 176.117 0.101 0.000 1.079 123 I CA -2.036 59.347 61.300 0.138 0.000 1.387 123 I CB -0.025 38.045 38.000 0.117 0.000 1.404 123 I HN 0.484 nan 8.210 nan 0.000 0.522 124 P HA 0.080 nan 4.420 nan 0.000 0.266 124 P C 1.019 178.327 177.300 0.012 0.000 1.195 124 P CA 0.074 63.184 63.100 0.017 0.000 0.768 124 P CB 0.428 32.126 31.700 -0.004 0.000 0.838 125 T N 0.891 115.440 114.554 -0.008 0.000 2.685 125 T HA -0.206 4.144 4.350 0.000 0.000 0.268 125 T C 1.665 176.364 174.700 -0.002 0.000 1.034 125 T CA 2.328 64.427 62.100 -0.002 0.000 1.149 125 T CB -0.762 68.096 68.868 -0.016 0.000 0.860 125 T HN 0.619 nan 8.240 nan 0.000 0.449 126 S N 1.084 116.777 115.700 -0.011 0.000 2.515 126 S HA 0.025 4.495 4.470 0.000 0.000 0.231 126 S C 1.437 176.037 174.600 -0.000 0.000 0.987 126 S CA 0.488 58.684 58.200 -0.008 0.000 0.936 126 S CB -0.210 62.981 63.200 -0.015 0.000 0.766 126 S HN 0.614 nan 8.310 nan 0.000 0.528 127 E N 0.497 120.701 120.200 0.006 0.000 2.498 127 E HA 0.317 4.667 4.350 0.000 0.000 0.203 127 E C -0.367 176.246 176.600 0.023 0.000 1.013 127 E CA -0.352 56.056 56.400 0.013 0.000 0.927 127 E CB 0.231 29.940 29.700 0.015 0.000 1.012 127 E HN 0.492 nan 8.360 nan 0.000 0.482 128 L N 2.366 123.604 121.223 0.025 0.000 2.514 128 L HA -0.010 4.330 4.340 0.000 0.000 0.280 128 L C 0.671 177.555 176.870 0.024 0.000 1.223 128 L CA 0.627 55.485 54.840 0.031 0.000 0.864 128 L CB 0.186 42.261 42.059 0.027 0.000 1.118 128 L HN -0.073 nan 8.230 nan 0.000 0.494 129 K N 3.589 124.006 120.400 0.028 0.000 2.144 129 K HA 0.331 4.651 4.320 0.000 0.000 0.270 129 K C -2.273 174.338 176.600 0.018 0.000 1.005 129 K CA -1.826 54.474 56.287 0.022 0.000 0.932 129 K CB 0.595 33.110 32.500 0.025 0.000 1.021 129 K HN 0.249 nan 8.250 nan 0.000 0.462 130 P HA -0.085 nan 4.420 nan 0.000 0.261 130 P C 0.565 177.870 177.300 0.008 0.000 1.183 130 P CA 1.036 64.141 63.100 0.009 0.000 0.761 130 P CB 0.291 31.995 31.700 0.006 0.000 0.785 131 G N 1.845 110.648 108.800 0.005 0.000 2.195 131 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 131 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 131 G C 0.162 175.063 174.900 0.002 0.000 0.984 131 G CA -0.299 44.802 45.100 0.001 0.000 0.633 131 G HN 0.533 nan 8.290 nan 0.000 0.525 132 E N -0.420 119.787 120.200 0.011 0.000 2.345 132 E HA 0.567 4.917 4.350 0.000 0.000 0.259 132 E C 0.225 176.824 176.600 -0.002 0.000 1.117 132 E CA -0.586 55.824 56.400 0.016 0.000 0.913 132 E CB 0.814 30.537 29.700 0.039 0.000 1.057 132 E HN 0.270 nan 8.360 nan 0.000 0.432 133 L N 2.284 123.496 121.223 -0.019 0.000 2.255 133 L HA 0.309 4.649 4.340 0.000 0.000 0.289 133 L C 0.582 177.447 176.870 -0.008 0.000 1.046 133 L CA -0.376 54.430 54.840 -0.057 0.000 0.816 133 L CB 0.581 42.529 42.059 -0.186 0.000 1.197 133 L HN 0.316 nan 8.230 nan 0.000 0.427 134 R N 4.060 124.561 120.500 0.003 0.000 2.494 134 R HA 0.017 4.357 4.340 0.000 0.000 0.291 134 R C 0.709 177.044 176.300 0.057 0.000 0.953 134 R CA 0.466 56.586 56.100 0.033 0.000 1.098 134 R CB 0.148 30.464 30.300 0.026 0.000 0.911 134 R HN 0.764 nan 8.270 nan 0.000 0.407 135 L N 2.040 123.329 121.223 0.111 0.000 5.060 135 L HA -0.360 3.980 4.340 0.000 0.000 0.408 135 L C 0.798 177.768 176.870 0.167 0.000 0.917 135 L CA 0.755 55.702 54.840 0.177 0.000 1.627 135 L CB -1.361 40.819 42.059 0.203 0.000 1.732 135 L HN 0.688 nan 8.230 nan 0.000 0.611 136 L N -0.868 120.431 121.223 0.126 0.000 2.467 136 L HA 0.219 4.559 4.340 0.000 0.000 0.213 136 L C 1.292 178.359 176.870 0.328 0.000 1.053 136 L CA 0.115 55.053 54.840 0.163 0.000 0.847 136 L CB 0.177 42.191 42.059 -0.074 0.000 1.075 136 L HN 0.135 nan 8.230 nan 0.000 0.479 137 E N 1.519 121.875 120.200 0.259 0.000 2.373 137 E HA 0.275 4.625 4.350 0.000 0.000 0.263 137 E C -0.369 176.381 176.600 0.251 0.000 1.073 137 E CA -0.027 56.544 56.400 0.284 0.000 0.894 137 E CB 1.933 31.749 29.700 0.193 0.000 1.008 137 E HN -0.044 nan 8.360 nan 0.000 0.420 138 V N -1.241 118.813 119.914 0.235 0.000 2.960 138 V HA 0.249 4.369 4.120 0.000 0.000 0.315 138 V C 0.826 177.051 176.094 0.218 0.000 1.087 138 V CA -0.806 61.649 62.300 0.259 0.000 0.982 138 V CB 1.827 33.832 31.823 0.303 0.000 1.039 138 V HN 0.576 nan 8.190 nan 0.000 0.437 139 D N 2.099 122.644 120.400 0.242 0.000 2.084 139 D HA -0.133 4.507 4.640 0.000 0.000 0.194 139 D C 0.312 176.718 176.300 0.178 0.000 0.990 139 D CA 1.453 55.566 54.000 0.188 0.000 0.826 139 D CB -0.520 40.387 40.800 0.179 0.000 0.971 139 D HN 0.585 nan 8.370 nan 0.000 0.453 140 N N 0.672 119.522 118.700 0.251 0.000 2.476 140 N HA 0.288 5.028 4.740 0.000 0.000 0.257 140 N C -0.460 175.213 175.510 0.272 0.000 0.970 140 N CA -0.433 52.739 53.050 0.203 0.000 0.938 140 N CB 1.737 40.361 38.487 0.229 0.000 1.144 140 N HN 0.134 nan 8.380 nan 0.000 0.500 141 R N 0.156 120.735 120.500 0.130 0.000 2.577 141 R HA 0.415 4.755 4.340 0.000 0.000 0.269 141 R C -0.012 176.338 176.300 0.083 0.000 1.084 141 R CA -0.671 55.466 56.100 0.061 0.000 1.163 141 R CB 0.896 31.156 30.300 -0.068 0.000 1.100 141 R HN 0.172 nan 8.270 nan 0.000 0.547 142 V N 3.218 123.110 119.914 -0.037 0.000 2.276 142 V HA 0.072 4.192 4.120 0.000 0.000 0.249 142 V C 0.146 176.181 176.094 -0.098 0.000 1.160 142 V CA -0.367 61.910 62.300 -0.039 0.000 1.042 142 V CB 0.448 32.114 31.823 -0.263 0.000 1.224 142 V HN 0.434 nan 8.190 nan 0.000 0.496 143 V N 6.773 126.460 119.914 -0.378 0.000 2.655 143 V HA 0.306 4.426 4.120 0.000 0.000 0.300 143 V C 0.175 176.189 176.094 -0.134 0.000 1.044 143 V CA 0.273 62.205 62.300 -0.613 0.000 1.095 143 V CB 0.982 31.733 31.823 -1.787 0.000 0.952 143 V HN 0.611 nan 8.190 nan 0.000 0.485 144 L N 5.919 127.068 121.223 -0.123 0.000 2.465 144 L HA 0.517 4.857 4.340 0.000 0.000 0.257 144 L C -2.708 173.982 176.870 -0.301 0.000 0.988 144 L CA -1.828 52.864 54.840 -0.247 0.000 0.827 144 L CB 3.331 45.312 42.059 -0.131 0.000 1.397 144 L HN 0.391 nan 8.230 nan 0.000 0.410 145 P HA 0.163 nan 4.420 nan 0.000 0.282 145 P C -0.733 176.493 177.300 -0.123 0.000 1.262 145 P CA -0.494 62.469 63.100 -0.228 0.000 0.773 145 P CB 0.952 32.500 31.700 -0.254 0.000 0.879 146 M N 0.878 120.449 119.600 -0.049 0.000 2.207 146 M HA 0.176 4.656 4.480 0.000 0.000 0.311 146 M C 0.247 176.530 176.300 -0.029 0.000 1.127 146 M CA 0.507 55.788 55.300 -0.032 0.000 1.181 146 M CB -0.205 32.393 32.600 -0.003 0.000 1.409 146 M HN 0.407 nan 8.290 nan 0.000 0.461 147 E N -0.388 119.793 120.200 -0.032 0.000 2.722 147 E HA -0.188 4.162 4.350 0.000 0.000 0.265 147 E C -1.135 175.452 176.600 -0.022 0.000 1.081 147 E CA 0.866 57.252 56.400 -0.022 0.000 0.781 147 E CB -1.476 28.221 29.700 -0.005 0.000 1.372 147 E HN 0.715 nan 8.360 nan 0.000 0.423 148 M N -0.336 119.241 119.600 -0.038 0.000 2.501 148 M HA 0.257 4.737 4.480 0.000 0.000 0.293 148 M C -0.131 176.141 176.300 -0.045 0.000 1.192 148 M CA -0.684 54.595 55.300 -0.034 0.000 0.886 148 M CB 2.215 34.792 32.600 -0.039 0.000 1.710 148 M HN -0.225 nan 8.290 nan 0.000 0.457 149 T N 3.545 118.080 114.554 -0.033 0.000 2.752 149 T HA 0.482 4.832 4.350 0.000 0.000 0.295 149 T C -0.185 174.490 174.700 -0.041 0.000 0.923 149 T CA 0.114 62.193 62.100 -0.035 0.000 1.112 149 T CB -0.373 68.481 68.868 -0.024 0.000 0.884 149 T HN 0.345 nan 8.240 nan 0.000 0.525 150 I N 3.027 123.564 120.570 -0.055 0.000 2.441 150 I HA 0.432 4.602 4.170 0.000 0.000 0.295 150 I C 0.493 176.568 176.117 -0.069 0.000 0.994 150 I CA -0.962 60.298 61.300 -0.066 0.000 1.144 150 I CB 1.805 39.753 38.000 -0.086 0.000 1.314 150 I HN 0.356 nan 8.210 nan 0.000 0.445 151 R N 6.781 127.234 120.500 -0.078 0.000 2.202 151 R HA 0.443 4.783 4.340 0.000 0.000 0.334 151 R C -1.011 175.206 176.300 -0.140 0.000 1.036 151 R CA -0.599 55.447 56.100 -0.091 0.000 0.878 151 R CB 0.694 30.946 30.300 -0.079 0.000 1.067 151 R HN 0.500 nan 8.270 nan 0.000 0.457 152 M N 5.888 125.387 119.600 -0.167 0.000 2.209 152 M HA 0.329 4.809 4.480 0.000 0.000 0.355 152 M C -0.640 175.507 176.300 -0.255 0.000 1.171 152 M CA -0.570 54.562 55.300 -0.281 0.000 1.069 152 M CB 1.307 33.676 32.600 -0.386 0.000 1.622 152 M HN 0.547 nan 8.290 nan 0.000 0.459 153 L N 3.076 124.133 121.223 -0.276 0.000 2.346 153 L HA 0.774 5.114 4.340 0.000 0.000 0.276 153 L C -0.742 175.970 176.870 -0.263 0.000 1.006 153 L CA -0.887 53.824 54.840 -0.215 0.000 0.817 153 L CB 2.208 44.171 42.059 -0.160 0.000 1.272 153 L HN 0.342 nan 8.230 nan 0.000 0.421 154 V N 1.577 121.369 119.914 -0.202 0.000 2.709 154 V HA 0.712 4.832 4.120 0.000 0.000 0.308 154 V C -0.366 175.668 176.094 -0.100 0.000 1.062 154 V CA -0.302 61.881 62.300 -0.195 0.000 0.901 154 V CB 1.942 33.682 31.823 -0.138 0.000 1.003 154 V HN 0.845 nan 8.190 nan 0.000 0.425 155 S N 2.106 117.755 115.700 -0.085 0.000 2.752 155 S HA 0.831 5.301 4.470 0.000 0.000 0.284 155 S C -1.154 173.390 174.600 -0.093 0.000 1.189 155 S CA -0.140 58.015 58.200 -0.074 0.000 0.835 155 S CB 2.117 65.258 63.200 -0.098 0.000 1.192 155 S HN 0.966 nan 8.310 nan 0.000 0.506 156 S N -0.413 115.211 115.700 -0.126 0.000 2.564 156 S HA 0.540 5.010 4.470 0.000 0.000 0.274 156 S C -0.907 173.547 174.600 -0.244 0.000 1.124 156 S CA -0.427 57.644 58.200 -0.215 0.000 0.869 156 S CB 1.729 64.879 63.200 -0.084 0.000 1.105 156 S HN 0.687 nan 8.310 nan 0.000 0.472 157 E N 1.028 121.003 120.200 -0.375 0.000 2.501 157 E HA 0.160 4.510 4.350 0.000 0.000 0.200 157 E C -0.532 175.977 176.600 -0.151 0.000 1.016 157 E CA 0.126 56.393 56.400 -0.221 0.000 0.921 157 E CB 0.437 30.038 29.700 -0.165 0.000 1.034 157 E HN 0.731 nan 8.360 nan 0.000 0.468 158 D N -1.226 119.078 120.400 -0.159 0.000 2.640 158 D HA 0.008 4.648 4.640 0.000 0.000 0.120 158 D C 0.610 176.829 176.300 -0.136 0.000 1.354 158 D CA -0.156 53.768 54.000 -0.127 0.000 1.528 158 D CB -0.066 40.650 40.800 -0.139 0.000 1.963 158 D HN -0.063 nan 8.370 nan 0.000 0.191 159 V N -0.525 119.276 119.914 -0.187 0.000 3.513 159 V HA 0.569 4.689 4.120 0.000 0.000 0.297 159 V C 0.403 176.306 176.094 -0.317 0.000 1.058 159 V CA -1.213 60.937 62.300 -0.250 0.000 1.003 159 V CB 0.354 32.000 31.823 -0.295 0.000 1.236 159 V HN 0.352 nan 8.190 nan 0.000 0.436 160 L N 1.768 122.815 121.223 -0.293 0.000 2.439 160 L HA 0.463 4.803 4.340 0.000 0.000 0.269 160 L C 0.435 177.032 176.870 -0.455 0.000 1.179 160 L CA 0.040 54.743 54.840 -0.229 0.000 0.828 160 L CB -0.106 41.873 42.059 -0.134 0.000 1.106 160 L HN 0.758 nan 8.230 nan 0.000 0.467 161 H N 0.397 119.453 119.070 -0.024 0.000 3.048 161 H HA 0.544 5.100 4.556 0.000 0.000 0.296 161 H C -1.073 174.396 175.328 0.234 0.000 1.508 161 H CA -0.732 55.352 56.048 0.060 0.000 1.250 161 H CB 2.192 31.846 29.762 -0.180 0.000 1.896 161 H HN 0.487 nan 8.280 nan 0.000 0.604 162 S N -0.105 115.942 115.700 0.579 0.000 2.566 162 S HA 0.216 4.686 4.470 0.000 0.000 0.273 162 S C -2.088 172.837 174.600 0.542 0.000 1.157 162 S CA -0.672 57.813 58.200 0.475 0.000 0.938 162 S CB 0.830 64.191 63.200 0.268 0.000 1.087 162 S HN 0.505 nan 8.310 nan 0.000 0.474 163 W N 5.320 126.698 121.300 0.130 0.000 2.308 163 W HA 0.695 5.355 4.660 0.000 0.000 0.311 163 W C -0.306 176.126 176.519 -0.145 0.000 1.088 163 W CA -0.041 57.135 57.345 -0.281 0.000 1.309 163 W CB 0.833 29.985 29.460 -0.512 0.000 1.229 163 W HN 0.861 nan 8.180 nan 0.000 0.427 164 A N 4.550 127.119 122.820 -0.418 0.000 2.386 164 A HA 0.822 5.142 4.320 0.000 0.000 0.311 164 A C -1.762 175.515 177.584 -0.511 0.000 1.068 164 A CA -0.731 51.118 52.037 -0.314 0.000 0.743 164 A CB 1.714 20.646 19.000 -0.112 0.000 1.258 164 A HN 0.415 nan 8.150 nan 0.000 0.429 165 V N 3.907 123.600 119.914 -0.368 0.000 2.501 165 V HA 0.243 4.363 4.120 0.000 0.000 0.277 165 V C -2.196 173.815 176.094 -0.138 0.000 1.004 165 V CA -0.804 61.320 62.300 -0.293 0.000 0.862 165 V CB 1.467 33.079 31.823 -0.352 0.000 1.035 165 V HN 0.733 nan 8.190 nan 0.000 0.448 166 P HA -0.142 nan 4.420 nan 0.000 0.216 166 P C 1.783 179.067 177.300 -0.026 0.000 1.150 166 P CA 1.800 64.886 63.100 -0.023 0.000 0.837 166 P CB 0.229 31.942 31.700 0.022 0.000 0.786 167 S N -1.436 114.261 115.700 -0.005 0.000 2.507 167 S HA -0.052 4.418 4.470 0.000 0.000 0.235 167 S C 1.538 176.070 174.600 -0.114 0.000 0.988 167 S CA 0.887 59.076 58.200 -0.017 0.000 0.944 167 S CB -1.174 62.071 63.200 0.075 0.000 0.762 167 S HN 0.122 nan 8.310 nan 0.000 0.526 168 L N 0.691 121.837 121.223 -0.129 0.000 2.728 168 L HA 0.383 4.723 4.340 0.000 0.000 0.238 168 L C 1.507 178.306 176.870 -0.118 0.000 1.143 168 L CA 0.204 54.955 54.840 -0.149 0.000 0.937 168 L CB 0.009 41.978 42.059 -0.150 0.000 1.225 168 L HN 0.509 nan 8.230 nan 0.000 0.507 169 G N 1.043 109.773 108.800 -0.116 0.000 2.198 169 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 169 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 169 G C 0.003 174.860 174.900 -0.072 0.000 1.025 169 G CA 0.091 45.123 45.100 -0.114 0.000 0.769 169 G HN 0.248 nan 8.290 nan 0.000 0.507 170 L N -0.648 120.538 121.223 -0.062 0.000 2.317 170 L HA 0.801 5.141 4.340 0.000 0.000 0.281 170 L C 0.297 177.156 176.870 -0.019 0.000 1.024 170 L CA -0.846 53.981 54.840 -0.021 0.000 0.810 170 L CB 2.195 44.258 42.059 0.007 0.000 1.240 170 L HN 0.158 nan 8.230 nan 0.000 0.427 171 K N 1.822 122.240 120.400 0.031 0.000 2.635 171 K HA 0.385 4.705 4.320 0.000 0.000 0.266 171 K C -1.682 174.970 176.600 0.087 0.000 1.033 171 K CA -0.261 56.059 56.287 0.054 0.000 0.919 171 K CB 1.730 34.251 32.500 0.035 0.000 1.289 171 K HN 0.579 nan 8.250 nan 0.000 0.463 172 T N 2.814 117.455 114.554 0.145 0.000 2.879 172 T HA 0.249 4.599 4.350 0.000 0.000 0.290 172 T C -1.125 173.666 174.700 0.153 0.000 0.993 172 T CA -0.736 61.435 62.100 0.119 0.000 0.975 172 T CB 1.261 70.191 68.868 0.103 0.000 0.981 172 T HN 0.435 nan 8.240 nan 0.000 0.439 173 D N 2.264 122.732 120.400 0.113 0.000 2.382 173 D HA 0.455 5.095 4.640 0.000 0.000 0.240 173 D C -0.042 176.337 176.300 0.132 0.000 1.146 173 D CA -0.133 53.948 54.000 0.134 0.000 0.897 173 D CB 0.747 41.595 40.800 0.080 0.000 1.197 173 D HN 0.635 nan 8.370 nan 0.000 0.432 174 A N 2.218 125.145 122.820 0.178 0.000 2.316 174 A HA 0.545 4.865 4.320 0.000 0.000 0.324 174 A C -0.348 177.276 177.584 0.067 0.000 1.375 174 A CA -0.565 51.566 52.037 0.156 0.000 0.882 174 A CB -0.078 19.117 19.000 0.325 0.000 1.152 174 A HN 0.471 nan 8.150 nan 0.000 0.512 175 I N 4.616 125.195 120.570 0.014 0.000 2.433 175 I HA 0.377 4.547 4.170 0.000 0.000 0.292 175 I C -2.169 173.923 176.117 -0.043 0.000 1.001 175 I CA -2.423 58.865 61.300 -0.020 0.000 1.119 175 I CB 2.843 40.833 38.000 -0.018 0.000 1.289 175 I HN 0.438 nan 8.210 nan 0.000 0.438 176 P HA 0.099 nan 4.420 nan 0.000 0.271 176 P C 0.674 177.942 177.300 -0.053 0.000 1.216 176 P CA 0.450 63.510 63.100 -0.067 0.000 0.776 176 P CB 1.095 32.750 31.700 -0.074 0.000 0.881 177 G N 1.609 110.377 108.800 -0.053 0.000 2.176 177 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 177 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 177 G C 0.257 175.133 174.900 -0.040 0.000 0.979 177 G CA 0.160 45.234 45.100 -0.042 0.000 0.641 177 G HN 0.799 nan 8.290 nan 0.000 0.530 178 R N -0.905 119.569 120.500 -0.044 0.000 2.837 178 R HA 0.751 5.091 4.340 0.000 0.000 0.271 178 R C -1.639 174.633 176.300 -0.047 0.000 0.993 178 R CA -1.069 55.007 56.100 -0.039 0.000 0.931 178 R CB 1.196 31.477 30.300 -0.032 0.000 1.206 178 R HN 0.322 nan 8.270 nan 0.000 0.474 179 L N 3.343 124.538 121.223 -0.047 0.000 2.417 179 L HA 0.449 4.789 4.340 0.000 0.000 0.259 179 L C -1.507 175.328 176.870 -0.058 0.000 1.023 179 L CA -0.424 54.380 54.840 -0.060 0.000 0.901 179 L CB 1.086 43.108 42.059 -0.061 0.000 1.227 179 L HN 0.520 nan 8.230 nan 0.000 0.454 180 N N 3.091 121.756 118.700 -0.058 0.000 2.499 180 N HA 0.272 5.012 4.740 0.000 0.000 0.281 180 N C -0.784 174.685 175.510 -0.069 0.000 1.098 180 N CA -0.163 52.857 53.050 -0.050 0.000 0.979 180 N CB 1.615 40.085 38.487 -0.028 0.000 1.121 180 N HN 0.608 nan 8.380 nan 0.000 0.466 181 Q N 0.795 120.559 119.800 -0.061 0.000 2.245 181 Q HA 0.512 4.852 4.340 0.000 0.000 0.256 181 Q C -0.959 175.006 176.000 -0.058 0.000 0.942 181 Q CA -0.402 55.358 55.803 -0.071 0.000 0.896 181 Q CB 1.163 29.864 28.738 -0.061 0.000 1.272 181 Q HN 0.530 nan 8.270 nan 0.000 0.442 182 T N 1.282 115.796 114.554 -0.067 0.000 2.868 182 T HA 0.569 4.919 4.350 0.000 0.000 0.306 182 T C -1.213 173.458 174.700 -0.048 0.000 1.224 182 T CA -0.329 61.746 62.100 -0.040 0.000 1.012 182 T CB 1.642 70.508 68.868 -0.003 0.000 1.221 182 T HN 0.781 nan 8.240 nan 0.000 0.499 183 T N 1.235 115.768 114.554 -0.036 0.000 2.932 183 T HA 0.820 5.170 4.350 0.000 0.000 0.289 183 T C -0.807 173.877 174.700 -0.026 0.000 1.039 183 T CA -0.894 61.182 62.100 -0.040 0.000 1.024 183 T CB 1.531 70.375 68.868 -0.040 0.000 1.090 183 T HN 0.701 nan 8.240 nan 0.000 0.496 184 L N 1.809 123.013 121.223 -0.031 0.000 2.455 184 L HA 0.767 5.107 4.340 0.000 0.000 0.264 184 L C -1.674 175.165 176.870 -0.052 0.000 0.968 184 L CA -0.948 53.877 54.840 -0.026 0.000 0.827 184 L CB 2.111 44.177 42.059 0.012 0.000 1.317 184 L HN 0.775 nan 8.230 nan 0.000 0.407 185 M N 4.346 123.905 119.600 -0.069 0.000 2.206 185 M HA 0.291 4.771 4.480 0.000 0.000 0.272 185 M C -1.560 174.678 176.300 -0.104 0.000 1.012 185 M CA -0.034 55.221 55.300 -0.074 0.000 0.986 185 M CB 1.868 34.434 32.600 -0.058 0.000 1.740 185 M HN 0.668 nan 8.290 nan 0.000 0.472 186 S N 1.906 117.536 115.700 -0.117 0.000 2.457 186 S HA 0.427 4.897 4.470 0.000 0.000 0.289 186 S C 0.793 175.327 174.600 -0.109 0.000 1.163 186 S CA -0.301 57.798 58.200 -0.169 0.000 1.078 186 S CB 0.912 63.986 63.200 -0.209 0.000 0.987 186 S HN 0.721 nan 8.310 nan 0.000 0.482 187 S N 4.329 119.965 115.700 -0.106 0.000 2.555 187 S HA 0.160 4.630 4.470 0.000 0.000 0.230 187 S C 0.617 175.200 174.600 -0.028 0.000 0.978 187 S CA 0.491 58.657 58.200 -0.055 0.000 0.934 187 S CB -0.056 63.117 63.200 -0.045 0.000 0.766 187 S HN 0.646 nan 8.310 nan 0.000 0.533 188 R N 0.599 121.082 120.500 -0.028 0.000 2.808 188 R HA 0.428 4.768 4.340 0.000 0.000 0.272 188 R C -3.038 173.324 176.300 0.104 0.000 0.995 188 R CA -2.143 53.984 56.100 0.045 0.000 0.917 188 R CB 1.240 31.595 30.300 0.091 0.000 1.217 188 R HN 0.013 nan 8.270 nan 0.000 0.471 189 P HA 0.419 nan 4.420 nan 0.000 0.277 189 P C -0.096 177.299 177.300 0.159 0.000 1.271 189 P CA 0.033 63.189 63.100 0.094 0.000 0.795 189 P CB 1.128 32.831 31.700 0.005 0.000 1.101 190 G N -1.272 107.548 108.800 0.034 0.000 2.302 190 G HA2 0.148 4.108 3.960 0.000 0.000 0.276 190 G HA3 0.148 4.108 3.960 0.000 0.000 0.276 190 G C -2.043 172.594 174.900 -0.438 0.000 1.316 190 G CA -0.793 44.186 45.100 -0.202 0.000 0.988 190 G HN 0.514 nan 8.290 nan 0.000 0.479 191 L N 0.294 121.073 121.223 -0.741 0.000 2.349 191 L HA 0.641 4.981 4.340 0.000 0.000 0.278 191 L C -1.230 175.060 176.870 -0.967 0.000 0.996 191 L CA -0.729 53.720 54.840 -0.651 0.000 0.825 191 L CB 1.817 43.673 42.059 -0.338 0.000 1.243 191 L HN 0.579 nan 8.230 nan 0.000 0.412 192 Y N 2.046 122.176 120.300 -0.282 0.000 2.338 192 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 192 Y C -0.697 175.022 175.900 -0.301 0.000 0.968 192 Y CA -0.686 57.319 58.100 -0.159 0.000 1.123 192 Y CB 1.659 40.053 38.460 -0.110 0.000 1.165 192 Y HN 0.322 nan 8.280 nan 0.000 0.452 193 Y N 1.129 121.441 120.300 0.020 0.000 2.446 193 Y HA 0.808 5.358 4.550 0.000 0.000 0.338 193 Y C 0.636 176.479 175.900 -0.094 0.000 1.055 193 Y CA -0.801 57.273 58.100 -0.044 0.000 1.101 193 Y CB 2.342 40.785 38.460 -0.029 0.000 1.221 193 Y HN 0.732 nan 8.280 nan 0.000 0.460 194 G N 0.960 109.750 108.800 -0.017 0.000 2.788 194 G HA2 0.675 4.635 3.960 0.000 0.000 0.293 194 G HA3 0.675 4.635 3.960 0.000 0.000 0.293 194 G C -1.935 172.926 174.900 -0.065 0.000 1.392 194 G CA -0.924 44.106 45.100 -0.115 0.000 0.810 194 G HN 0.462 nan 8.290 nan 0.000 0.508 195 Q N -1.163 118.599 119.800 -0.062 0.000 2.379 195 Q HA 0.375 4.715 4.340 0.000 0.000 0.278 195 Q C -0.850 175.201 176.000 0.085 0.000 1.068 195 Q CA -0.745 55.074 55.803 0.027 0.000 0.816 195 Q CB 2.970 31.699 28.738 -0.016 0.000 1.387 195 Q HN 0.743 nan 8.270 nan 0.000 0.413 196 C N 1.277 120.734 119.300 0.262 0.000 2.523 196 C HA 0.066 4.526 4.460 0.000 0.000 0.406 196 C C 0.798 175.936 174.990 0.246 0.000 1.449 196 C CA 0.620 59.889 59.018 0.419 0.000 1.588 196 C CB -0.688 27.355 27.740 0.506 0.000 2.514 196 C HN 0.791 nan 8.230 nan 0.000 0.606 197 S N 2.929 118.834 115.700 0.341 0.000 2.741 197 S HA 0.249 4.719 4.470 0.000 0.000 0.247 197 S C -0.521 174.251 174.600 0.286 0.000 1.050 197 S CA -0.104 58.253 58.200 0.262 0.000 1.025 197 S CB -0.095 63.191 63.200 0.143 0.000 0.897 197 S HN 0.871 nan 8.310 nan 0.000 0.508 198 E N 1.515 121.929 120.200 0.356 0.000 2.287 198 E HA 0.349 4.699 4.350 0.000 0.000 0.274 198 E C -0.754 175.717 176.600 -0.215 0.000 0.896 198 E CA -0.509 55.944 56.400 0.089 0.000 0.788 198 E CB 0.950 30.679 29.700 0.048 0.000 1.244 198 E HN 0.264 nan 8.360 nan 0.000 0.408 199 I N 5.066 125.308 120.570 -0.547 0.000 2.828 199 I HA -0.072 4.098 4.170 0.000 0.000 0.292 199 I C 0.308 176.148 176.117 -0.461 0.000 1.206 199 I CA 0.545 61.273 61.300 -0.954 0.000 1.420 199 I CB 0.091 37.786 38.000 -0.507 0.000 1.368 199 I HN 0.850 nan 8.210 nan 0.000 0.556 200 C N 4.799 123.912 119.300 -0.312 0.000 3.365 200 C HA 0.800 5.260 4.460 0.000 0.000 0.266 200 C C 0.564 175.710 174.990 0.261 0.000 1.631 200 C CA 0.017 58.959 59.018 -0.126 0.000 1.789 200 C CB -1.109 26.458 27.740 -0.289 0.000 3.088 200 C HN 1.195 nan 8.230 nan 0.000 0.547 201 G N 1.052 109.981 108.800 0.215 0.000 2.318 201 G HA2 0.090 4.050 3.960 0.000 0.000 0.367 201 G HA3 0.090 4.050 3.960 0.000 0.000 0.367 201 G C 0.497 175.481 174.900 0.141 0.000 1.260 201 G CA 0.016 45.314 45.100 0.330 0.000 1.055 201 G HN 0.272 nan 8.290 nan 0.000 0.484 202 S N 0.251 115.942 115.700 -0.016 0.000 2.389 202 S HA -0.168 4.302 4.470 0.000 0.000 0.231 202 S C 1.586 175.921 174.600 -0.442 0.000 1.052 202 S CA 2.132 60.164 58.200 -0.281 0.000 1.053 202 S CB -0.237 62.673 63.200 -0.484 0.000 0.886 202 S HN 0.582 nan 8.310 nan 0.000 0.456 203 N N -0.463 117.607 118.700 -1.050 0.000 2.282 203 N HA 0.146 4.886 4.740 0.000 0.000 0.240 203 N C 0.667 175.997 175.510 -0.300 0.000 1.182 203 N CA -0.052 52.597 53.050 -0.668 0.000 0.874 203 N CB 0.112 38.144 38.487 -0.758 0.000 1.126 203 N HN 0.387 nan 8.380 nan 0.000 0.516 204 H N 1.119 120.056 119.070 -0.221 0.000 2.362 204 H HA -0.065 4.491 4.556 0.000 0.000 0.294 204 H C 1.214 176.463 175.328 -0.132 0.000 1.113 204 H CA 2.004 58.052 56.048 -0.001 0.000 1.253 204 H CB 0.072 29.820 29.762 -0.023 0.000 1.363 204 H HN 0.021 nan 8.280 nan 0.000 0.494 205 S N -0.925 114.451 115.700 -0.541 0.000 2.555 205 S HA 0.008 4.478 4.470 0.000 0.000 0.230 205 S C 0.201 174.294 174.600 -0.846 0.000 0.978 205 S CA 0.663 58.309 58.200 -0.922 0.000 0.934 205 S CB -0.015 62.280 63.200 -1.508 0.000 0.766 205 S HN 0.447 nan 8.310 nan 0.000 0.533 206 F N 1.326 121.285 119.950 0.015 0.000 2.749 206 F HA 0.417 4.944 4.527 0.000 0.000 0.380 206 F C 0.038 175.938 175.800 0.165 0.000 1.365 206 F CA -0.645 57.401 58.000 0.075 0.000 1.186 206 F CB 0.066 39.090 39.000 0.039 0.000 1.080 206 F HN 0.051 nan 8.300 nan 0.000 0.513 207 M N 0.882 120.661 119.600 0.298 0.000 2.067 207 M HA 0.481 4.961 4.480 0.000 0.000 0.214 207 M C -3.297 173.290 176.300 0.478 0.000 0.891 207 M CA -1.627 53.881 55.300 0.346 0.000 0.697 207 M CB 1.001 33.711 32.600 0.184 0.000 1.616 207 M HN -0.241 nan 8.290 nan 0.000 0.354 208 P HA 0.511 nan 4.420 nan 0.000 0.276 208 P C -0.833 176.646 177.300 0.299 0.000 1.261 208 P CA -0.185 63.102 63.100 0.312 0.000 0.800 208 P CB 1.593 33.447 31.700 0.258 0.000 1.066 209 I N -0.073 120.538 120.570 0.068 0.000 2.436 209 I HA 0.303 4.473 4.170 0.000 0.000 0.289 209 I C -0.529 175.522 176.117 -0.109 0.000 1.010 209 I CA -0.816 60.422 61.300 -0.103 0.000 1.098 209 I CB 2.146 39.815 38.000 -0.551 0.000 1.266 209 I HN -0.020 nan 8.210 nan 0.000 0.434 210 V N 7.032 126.882 119.914 -0.107 0.000 2.482 210 V HA 0.421 4.541 4.120 0.000 0.000 0.295 210 V C -0.181 175.766 176.094 -0.244 0.000 1.026 210 V CA -0.582 61.525 62.300 -0.322 0.000 0.856 210 V CB 1.639 33.252 31.823 -0.350 0.000 1.001 210 V HN 0.459 nan 8.190 nan 0.000 0.424 211 L N 3.923 124.997 121.223 -0.249 0.000 2.312 211 L HA 0.612 4.952 4.340 0.000 0.000 0.281 211 L C 0.207 176.986 176.870 -0.152 0.000 1.070 211 L CA -0.263 54.505 54.840 -0.120 0.000 0.805 211 L CB 1.559 43.618 42.059 -0.001 0.000 1.174 211 L HN 0.705 nan 8.230 nan 0.000 0.434 212 E N 4.053 124.165 120.200 -0.148 0.000 2.141 212 E HA 0.319 4.669 4.350 0.000 0.000 0.259 212 E C -1.415 175.115 176.600 -0.117 0.000 0.883 212 E CA -0.686 55.612 56.400 -0.171 0.000 0.744 212 E CB 1.111 30.672 29.700 -0.232 0.000 1.150 212 E HN 0.400 nan 8.360 nan 0.000 0.420 213 L N 6.059 127.263 121.223 -0.032 0.000 2.264 213 L HA 0.453 4.793 4.340 0.000 0.000 0.289 213 L C -0.016 176.837 176.870 -0.028 0.000 1.044 213 L CA -0.543 54.299 54.840 0.003 0.000 0.807 213 L CB 0.766 42.897 42.059 0.119 0.000 1.192 213 L HN 0.519 nan 8.230 nan 0.000 0.425 214 V N 2.646 122.539 119.914 -0.034 0.000 3.182 214 V HA 0.707 4.827 4.120 0.000 0.000 0.308 214 V C -2.744 173.375 176.094 0.042 0.000 1.240 214 V CA -2.595 59.685 62.300 -0.033 0.000 1.063 214 V CB 2.022 33.810 31.823 -0.058 0.000 1.076 214 V HN 0.450 nan 8.190 nan 0.000 0.446 215 P HA 0.157 nan 4.420 nan 0.000 0.266 215 P C 0.808 178.250 177.300 0.235 0.000 1.195 215 P CA -0.014 63.181 63.100 0.158 0.000 0.768 215 P CB 0.568 32.408 31.700 0.233 0.000 0.838 216 L N 4.285 125.620 121.223 0.187 0.000 2.064 216 L HA -0.285 4.055 4.340 0.000 0.000 0.216 216 L C 1.790 178.834 176.870 0.289 0.000 1.077 216 L CA 2.137 57.121 54.840 0.240 0.000 0.766 216 L CB -0.701 41.460 42.059 0.170 0.000 0.890 216 L HN 0.278 nan 8.230 nan 0.000 0.435 217 K N -1.387 119.141 120.400 0.213 0.000 2.148 217 K HA -0.142 4.178 4.320 0.000 0.000 0.204 217 K C 2.141 178.799 176.600 0.096 0.000 1.050 217 K CA 1.669 58.019 56.287 0.105 0.000 0.942 217 K CB -0.575 31.922 32.500 -0.006 0.000 0.724 217 K HN 0.449 nan 8.250 nan 0.000 0.446 218 Y N -0.102 120.274 120.300 0.126 0.000 2.263 218 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 218 Y C 2.210 178.232 175.900 0.205 0.000 1.130 218 Y CA 0.904 59.082 58.100 0.130 0.000 1.179 218 Y CB -0.375 38.143 38.460 0.097 0.000 0.998 218 Y HN -0.015 nan 8.280 nan 0.000 0.532 219 F N 1.438 121.538 119.950 0.249 0.000 2.171 219 F HA -0.203 4.324 4.527 0.000 0.000 0.300 219 F C 1.860 177.839 175.800 0.298 0.000 1.090 219 F CA 1.767 59.912 58.000 0.241 0.000 1.293 219 F CB -0.353 38.752 39.000 0.175 0.000 1.013 219 F HN 0.054 nan 8.300 nan 0.000 0.486 220 E N 0.142 120.392 120.200 0.084 0.000 2.106 220 E HA -0.180 4.170 4.350 0.000 0.000 0.192 220 E C 2.081 178.613 176.600 -0.113 0.000 0.984 220 E CA 1.335 57.666 56.400 -0.115 0.000 0.806 220 E CB -0.152 29.552 29.700 0.006 0.000 0.750 220 E HN 0.434 nan 8.360 nan 0.000 0.458 221 K N 0.027 120.413 120.400 -0.024 0.000 2.103 221 K HA -0.143 4.177 4.320 0.000 0.000 0.204 221 K C 1.772 178.361 176.600 -0.020 0.000 1.052 221 K CA 1.029 57.292 56.287 -0.040 0.000 0.945 221 K CB -0.176 32.301 32.500 -0.038 0.000 0.722 221 K HN 0.206 nan 8.250 nan 0.000 0.443 222 W N 1.929 123.152 121.300 -0.128 0.000 2.338 222 W HA -0.215 4.445 4.660 0.000 0.000 0.304 222 W C 1.953 178.327 176.519 -0.242 0.000 1.212 222 W CA 1.730 58.990 57.345 -0.142 0.000 1.264 222 W CB -0.257 29.155 29.460 -0.081 0.000 1.142 222 W HN -0.113 nan 8.180 nan 0.000 0.512 223 S N 0.628 116.105 115.700 -0.372 0.000 2.356 223 S HA -0.222 4.248 4.470 0.000 0.000 0.223 223 S C 2.067 176.359 174.600 -0.513 0.000 1.032 223 S CA 1.754 59.543 58.200 -0.685 0.000 1.005 223 S CB -1.149 61.714 63.200 -0.561 0.000 0.867 223 S HN 0.438 nan 8.310 nan 0.000 0.449 224 A N 1.684 124.310 122.820 -0.325 0.000 1.908 224 A HA -0.133 4.187 4.320 0.000 0.000 0.218 224 A C 2.310 179.745 177.584 -0.247 0.000 1.181 224 A CA 2.109 54.009 52.037 -0.228 0.000 0.627 224 A CB -0.936 17.970 19.000 -0.156 0.000 0.818 224 A HN 0.640 nan 8.150 nan 0.000 0.445 225 S N -1.780 113.744 115.700 -0.292 0.000 2.515 225 S HA 0.049 4.519 4.470 0.000 0.000 0.231 225 S C 1.475 175.870 174.600 -0.341 0.000 0.987 225 S CA 1.072 59.114 58.200 -0.263 0.000 0.936 225 S CB -0.179 62.892 63.200 -0.214 0.000 0.766 225 S HN 0.348 nan 8.310 nan 0.000 0.528 226 M N 0.920 120.215 119.600 -0.509 0.000 2.428 226 M HA 0.438 4.918 4.480 0.000 0.000 0.239 226 M C 0.516 176.639 176.300 -0.294 0.000 1.121 226 M CA -0.006 54.978 55.300 -0.527 0.000 1.019 226 M CB -0.660 31.377 32.600 -0.937 0.000 1.485 226 M HN 0.345 nan 8.290 nan 0.000 0.484 227 L N 0.000 121.084 121.223 -0.232 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 227 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502