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 3abm_1_O 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 0.000 177.467 177.584 -0.195 0.000 1.274 2 A CA 0.000 51.882 52.037 -0.259 0.000 0.836 2 A CB 0.000 18.854 19.000 -0.244 0.000 0.831 3 Y N -0.802 119.479 120.300 -0.031 0.000 2.621 3 Y HA 0.857 5.407 4.550 -0.000 0.000 0.334 3 Y C -2.698 173.185 175.900 -0.029 0.000 1.074 3 Y CA -3.333 54.747 58.100 -0.034 0.000 1.149 3 Y CB -0.214 38.232 38.460 -0.023 0.000 1.302 3 Y HN 0.426 nan 8.280 nan 0.000 0.501 4 P HA 0.118 nan 4.420 nan 0.000 0.266 4 P C -0.318 177.051 177.300 0.115 0.000 1.195 4 P CA 0.293 63.441 63.100 0.080 0.000 0.768 4 P CB 0.301 32.041 31.700 0.067 0.000 0.838 5 M N -1.716 117.907 119.600 0.038 0.000 2.682 5 M HA -0.275 4.205 4.480 -0.000 0.000 0.196 5 M C 0.191 176.519 176.300 0.045 0.000 0.542 5 M CA 0.822 56.146 55.300 0.040 0.000 0.593 5 M CB -1.327 31.310 32.600 0.062 0.000 2.183 5 M HN 0.517 nan 8.290 nan 0.000 0.663 6 Q N 0.623 120.387 119.800 -0.059 0.000 2.332 6 Q HA 0.253 4.593 4.340 -0.000 0.000 0.263 6 Q C 0.778 176.723 176.000 -0.092 0.000 0.979 6 Q CA -0.039 55.674 55.803 -0.148 0.000 0.885 6 Q CB 0.750 29.114 28.738 -0.623 0.000 1.218 6 Q HN 0.596 nan 8.270 nan 0.000 0.405 7 L N 2.381 123.589 121.223 -0.025 0.000 2.388 7 L HA 0.336 4.676 4.340 -0.000 0.000 0.209 7 L C 1.066 177.885 176.870 -0.085 0.000 1.061 7 L CA 0.423 55.245 54.840 -0.030 0.000 0.834 7 L CB 0.130 42.207 42.059 0.030 0.000 1.029 7 L HN 0.721 nan 8.230 nan 0.000 0.473 8 G N -1.086 107.671 108.800 -0.072 0.000 3.107 8 G HA2 0.436 4.396 3.960 -0.000 0.000 0.232 8 G HA3 0.436 4.396 3.960 -0.000 0.000 0.232 8 G C -0.964 173.816 174.900 -0.199 0.000 1.339 8 G CA -0.644 44.374 45.100 -0.137 0.000 1.033 8 G HN -0.172 nan 8.290 nan 0.000 0.567 9 F N 0.878 120.799 119.950 -0.048 0.000 2.506 9 F HA 0.191 4.718 4.527 -0.000 0.000 0.351 9 F C 1.459 177.250 175.800 -0.016 0.000 1.136 9 F CA -0.023 57.939 58.000 -0.063 0.000 1.298 9 F CB 0.683 39.644 39.000 -0.064 0.000 1.145 9 F HN 0.240 nan 8.300 nan 0.000 0.593 10 Q N 1.744 121.651 119.800 0.178 0.000 2.369 10 Q HA -0.046 4.294 4.340 -0.000 0.000 0.295 10 Q C -0.676 175.428 176.000 0.173 0.000 1.075 10 Q CA -0.216 55.679 55.803 0.154 0.000 0.941 10 Q CB 0.291 29.094 28.738 0.109 0.000 1.260 10 Q HN 0.456 nan 8.270 nan 0.000 0.417 11 D N 0.723 121.234 120.400 0.184 0.000 2.423 11 D HA 0.151 4.791 4.640 -0.000 0.000 0.238 11 D C -0.398 175.946 176.300 0.073 0.000 1.142 11 D CA 0.203 54.280 54.000 0.128 0.000 0.884 11 D CB 0.562 41.439 40.800 0.128 0.000 1.199 11 D HN 0.570 nan 8.370 nan 0.000 0.438 12 A N 1.659 124.489 122.820 0.017 0.000 2.407 12 A HA 0.354 4.674 4.320 -0.000 0.000 0.248 12 A C 0.910 178.471 177.584 -0.038 0.000 1.082 12 A CA -0.008 52.006 52.037 -0.038 0.000 0.785 12 A CB 0.423 19.381 19.000 -0.070 0.000 1.020 12 A HN 0.560 nan 8.150 nan 0.000 0.489 13 T N 0.397 114.893 114.554 -0.098 0.000 2.986 13 T HA 0.200 4.550 4.350 -0.000 0.000 0.264 13 T C 0.484 175.068 174.700 -0.193 0.000 0.964 13 T CA 0.659 62.649 62.100 -0.183 0.000 0.895 13 T CB -0.094 68.548 68.868 -0.376 0.000 1.163 13 T HN 0.971 nan 8.240 nan 0.000 0.517 14 S N 0.738 116.352 115.700 -0.143 0.000 2.599 14 S HA 0.559 5.029 4.470 -0.000 0.000 0.294 14 S C -2.553 172.001 174.600 -0.077 0.000 1.094 14 S CA -1.468 56.665 58.200 -0.113 0.000 0.931 14 S CB 2.291 65.423 63.200 -0.114 0.000 1.093 14 S HN -0.250 nan 8.310 nan 0.000 0.488 15 P HA -0.105 nan 4.420 nan 0.000 0.216 15 P C 1.379 178.660 177.300 -0.032 0.000 1.153 15 P CA 0.923 64.005 63.100 -0.030 0.000 0.858 15 P CB -0.032 31.654 31.700 -0.024 0.000 0.789 16 I N -1.670 118.871 120.570 -0.049 0.000 2.226 16 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 16 I C 2.171 178.240 176.117 -0.081 0.000 1.100 16 I CA 1.655 62.922 61.300 -0.056 0.000 1.374 16 I CB -1.236 36.727 38.000 -0.062 0.000 1.057 16 I HN 0.049 nan 8.210 nan 0.000 0.413 17 M N 0.715 120.253 119.600 -0.103 0.000 2.229 17 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 17 M C 2.100 178.306 176.300 -0.158 0.000 1.063 17 M CA 1.632 56.841 55.300 -0.152 0.000 1.114 17 M CB -0.543 31.967 32.600 -0.151 0.000 1.387 17 M HN 0.182 nan 8.290 nan 0.000 0.420 18 E N -0.551 119.586 120.200 -0.105 0.000 2.072 18 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 18 E C 1.826 178.364 176.600 -0.104 0.000 0.985 18 E CA 1.375 57.707 56.400 -0.114 0.000 0.801 18 E CB -0.040 29.648 29.700 -0.019 0.000 0.750 18 E HN 0.563 nan 8.360 nan 0.000 0.452 19 E N 0.636 120.835 120.200 -0.003 0.000 2.085 19 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 19 E C 2.111 178.745 176.600 0.057 0.000 0.994 19 E CA 1.059 57.499 56.400 0.067 0.000 0.801 19 E CB -0.211 29.506 29.700 0.027 0.000 0.743 19 E HN 0.278 nan 8.360 nan 0.000 0.453 20 L N -0.075 121.129 121.223 -0.033 0.000 2.079 20 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 20 L C 2.426 179.271 176.870 -0.041 0.000 1.081 20 L CA 0.881 55.707 54.840 -0.024 0.000 0.752 20 L CB -0.463 41.480 42.059 -0.193 0.000 0.896 20 L HN 0.226 nan 8.230 nan 0.000 0.433 21 L N -1.181 119.927 121.223 -0.191 0.000 2.046 21 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 21 L C 2.746 179.593 176.870 -0.038 0.000 1.077 21 L CA 1.050 55.802 54.840 -0.147 0.000 0.747 21 L CB -0.868 41.031 42.059 -0.268 0.000 0.896 21 L HN 0.393 nan 8.230 nan 0.000 0.432 22 H N -1.327 117.818 119.070 0.125 0.000 2.428 22 H HA -0.129 4.427 4.556 -0.000 0.000 0.296 22 H C 2.040 177.465 175.328 0.162 0.000 1.062 22 H CA 1.277 57.399 56.048 0.123 0.000 1.350 22 H CB -0.320 29.495 29.762 0.089 0.000 1.403 22 H HN 0.300 nan 8.280 nan 0.000 0.533 23 F N 1.342 121.392 119.950 0.166 0.000 2.113 23 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 23 F C 2.919 178.845 175.800 0.211 0.000 1.103 23 F CA 1.564 59.659 58.000 0.157 0.000 1.248 23 F CB -0.291 38.769 39.000 0.100 0.000 0.999 23 F HN 0.188 nan 8.300 nan 0.000 0.475 24 H N -0.006 119.059 119.070 -0.008 0.000 2.319 24 H HA -0.210 4.346 4.556 0.000 0.000 0.297 24 H C 1.663 176.970 175.328 -0.036 0.000 1.097 24 H CA 2.185 58.215 56.048 -0.030 0.000 1.285 24 H CB -0.348 29.579 29.762 0.277 0.000 1.368 24 H HN 0.267 nan 8.280 nan 0.000 0.495 25 D N -0.631 119.747 120.400 -0.037 0.000 2.123 25 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 25 D C 2.185 178.439 176.300 -0.078 0.000 0.992 25 D CA 1.496 55.462 54.000 -0.056 0.000 0.833 25 D CB -0.634 40.240 40.800 0.123 0.000 0.954 25 D HN 0.567 nan 8.370 nan 0.000 0.455 26 H N 0.078 119.064 119.070 -0.140 0.000 2.319 26 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 26 H C 1.767 176.945 175.328 -0.249 0.000 1.092 26 H CA 2.524 58.484 56.048 -0.147 0.000 1.302 26 H CB -0.269 29.421 29.762 -0.119 0.000 1.373 26 H HN -0.013 nan 8.280 nan 0.000 0.497 27 T N 0.910 115.181 114.554 -0.471 0.000 2.812 27 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 27 T C 2.009 176.452 174.700 -0.429 0.000 1.042 27 T CA 1.023 62.813 62.100 -0.518 0.000 1.140 27 T CB -0.393 68.142 68.868 -0.556 0.000 0.870 27 T HN 0.185 nan 8.240 nan 0.000 0.445 28 L N 1.112 122.030 121.223 -0.509 0.000 2.083 28 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 28 L C 2.299 178.971 176.870 -0.331 0.000 1.083 28 L CA 1.627 56.140 54.840 -0.545 0.000 0.752 28 L CB -0.712 40.951 42.059 -0.660 0.000 0.899 28 L HN 0.255 nan 8.230 nan 0.000 0.433 29 M N -1.111 118.394 119.600 -0.158 0.000 2.065 29 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 29 M C 2.267 178.545 176.300 -0.037 0.000 1.069 29 M CA 2.178 57.484 55.300 0.010 0.000 1.110 29 M CB -0.223 32.362 32.600 -0.025 0.000 1.328 29 M HN 0.308 nan 8.290 nan 0.000 0.405 30 I N -0.414 120.054 120.570 -0.169 0.000 2.208 30 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 30 I C 2.266 178.323 176.117 -0.100 0.000 1.097 30 I CA 1.218 62.432 61.300 -0.143 0.000 1.363 30 I CB -0.541 37.324 38.000 -0.224 0.000 1.051 30 I HN 0.165 nan 8.210 nan 0.000 0.413 31 V N 0.547 120.363 119.914 -0.164 0.000 2.295 31 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 31 V C 2.251 178.299 176.094 -0.076 0.000 1.049 31 V CA 2.062 64.264 62.300 -0.164 0.000 1.024 31 V CB -0.680 30.969 31.823 -0.290 0.000 0.648 31 V HN 0.296 nan 8.190 nan 0.000 0.447 32 F N -1.172 118.733 119.950 -0.076 0.000 2.102 32 F HA -0.215 4.312 4.527 0.000 0.000 0.298 32 F C 2.264 178.036 175.800 -0.047 0.000 1.105 32 F CA 1.056 59.022 58.000 -0.057 0.000 1.239 32 F CB -0.230 38.734 39.000 -0.060 0.000 0.991 32 F HN 0.143 nan 8.300 nan 0.000 0.474 33 L N 0.117 121.435 121.223 0.159 0.000 2.093 33 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 33 L C 2.027 178.926 176.870 0.048 0.000 1.085 33 L CA 1.615 56.498 54.840 0.070 0.000 0.755 33 L CB -0.818 41.260 42.059 0.032 0.000 0.904 33 L HN 0.111 nan 8.230 nan 0.000 0.435 34 I N -1.218 119.370 120.570 0.031 0.000 2.333 34 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 34 I C 2.463 178.595 176.117 0.024 0.000 1.106 34 I CA 1.169 62.478 61.300 0.015 0.000 1.411 34 I CB -0.232 37.761 38.000 -0.011 0.000 1.082 34 I HN 0.283 nan 8.210 nan 0.000 0.420 35 S N 0.100 115.821 115.700 0.035 0.000 2.399 35 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 35 S C 2.093 176.730 174.600 0.060 0.000 1.022 35 S CA 1.313 59.538 58.200 0.041 0.000 0.983 35 S CB -0.736 62.491 63.200 0.044 0.000 0.803 35 S HN 0.544 nan 8.310 nan 0.000 0.480 36 S N 1.629 117.377 115.700 0.079 0.000 2.425 36 S HA 0.106 4.576 4.470 -0.000 0.000 0.225 36 S C 1.793 176.448 174.600 0.091 0.000 1.024 36 S CA 0.536 58.782 58.200 0.076 0.000 0.951 36 S CB -0.707 62.529 63.200 0.059 0.000 0.796 36 S HN 0.353 nan 8.310 nan 0.000 0.498 37 L N 2.015 123.285 121.223 0.078 0.000 2.012 37 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 37 L C 2.502 179.437 176.870 0.107 0.000 1.073 37 L CA 1.618 56.522 54.840 0.107 0.000 0.748 37 L CB -0.751 41.350 42.059 0.069 0.000 0.891 37 L HN 0.246 nan 8.230 nan 0.000 0.431 38 V N -0.719 119.225 119.914 0.050 0.000 2.295 38 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 38 V C 2.449 178.555 176.094 0.020 0.000 1.049 38 V CA 1.729 64.037 62.300 0.012 0.000 1.024 38 V CB -0.642 31.171 31.823 -0.016 0.000 0.648 38 V HN 0.496 nan 8.190 nan 0.000 0.447 39 L N -0.598 120.652 121.223 0.045 0.000 2.042 39 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 39 L C 2.272 179.179 176.870 0.062 0.000 1.076 39 L CA 2.179 57.046 54.840 0.043 0.000 0.749 39 L CB -0.971 41.123 42.059 0.059 0.000 0.893 39 L HN 0.501 nan 8.230 nan 0.000 0.432 40 Y N -0.119 120.178 120.300 -0.006 0.000 2.163 40 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 40 Y C 2.367 178.265 175.900 -0.003 0.000 1.136 40 Y CA 1.923 60.021 58.100 -0.004 0.000 1.147 40 Y CB -0.401 38.058 38.460 -0.001 0.000 0.987 40 Y HN 0.203 nan 8.280 nan 0.000 0.509 41 I N -0.080 120.413 120.570 -0.128 0.000 2.208 41 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 41 I C 2.398 178.397 176.117 -0.196 0.000 1.097 41 I CA 1.650 62.829 61.300 -0.202 0.000 1.363 41 I CB -0.462 37.511 38.000 -0.045 0.000 1.051 41 I HN 0.268 nan 8.210 nan 0.000 0.413 42 I N 0.589 121.084 120.570 -0.125 0.000 2.127 42 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 42 I C 2.792 178.830 176.117 -0.132 0.000 1.075 42 I CA 2.074 63.313 61.300 -0.100 0.000 1.334 42 I CB -0.457 37.506 38.000 -0.061 0.000 1.040 42 I HN 0.354 nan 8.210 nan 0.000 0.405 43 S N 0.929 116.531 115.700 -0.164 0.000 2.402 43 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 43 S C 1.961 176.433 174.600 -0.214 0.000 1.021 43 S CA 0.900 59.008 58.200 -0.153 0.000 0.974 43 S CB -0.722 62.411 63.200 -0.111 0.000 0.800 43 S HN 0.386 nan 8.310 nan 0.000 0.484 44 L N 1.110 122.111 121.223 -0.371 0.000 2.027 44 L HA 0.110 4.450 4.340 -0.000 0.000 0.206 44 L C 2.392 179.164 176.870 -0.164 0.000 1.074 44 L CA 1.739 56.377 54.840 -0.338 0.000 0.745 44 L CB -0.676 41.079 42.059 -0.507 0.000 0.898 44 L HN 0.200 nan 8.230 nan 0.000 0.433 45 M N -1.025 118.493 119.600 -0.137 0.000 2.358 45 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 45 M C 2.023 178.288 176.300 -0.058 0.000 1.064 45 M CA 1.439 56.694 55.300 -0.075 0.000 1.093 45 M CB -0.926 31.636 32.600 -0.063 0.000 1.401 45 M HN 0.322 nan 8.290 nan 0.000 0.440 46 L N -0.535 120.646 121.223 -0.070 0.000 2.616 46 L HA 0.041 4.381 4.340 -0.000 0.000 0.229 46 L C 1.124 177.970 176.870 -0.039 0.000 1.110 46 L CA 0.434 55.245 54.840 -0.049 0.000 0.884 46 L CB -0.141 41.888 42.059 -0.049 0.000 1.115 46 L HN 0.290 nan 8.230 nan 0.000 0.481 47 T N -4.207 110.319 114.554 -0.046 0.000 3.269 47 T HA 0.149 4.499 4.350 -0.000 0.000 0.269 47 T C 0.310 174.999 174.700 -0.019 0.000 0.993 47 T CA -0.239 61.842 62.100 -0.032 0.000 0.909 47 T CB 0.164 69.009 68.868 -0.038 0.000 1.115 47 T HN -0.008 nan 8.240 nan 0.000 0.543 48 T N 0.368 114.913 114.554 -0.015 0.000 2.912 48 T HA 0.417 4.767 4.350 -0.000 0.000 0.299 48 T C 0.370 175.070 174.700 0.000 0.000 1.052 48 T CA -0.736 61.361 62.100 -0.004 0.000 0.996 48 T CB 1.352 70.219 68.868 -0.001 0.000 1.070 48 T HN -0.181 nan 8.240 nan 0.000 0.465 49 K N 2.798 123.200 120.400 0.003 0.000 2.486 49 K HA 0.271 4.591 4.320 -0.000 0.000 0.194 49 K C 0.749 177.355 176.600 0.010 0.000 1.033 49 K CA 0.217 56.507 56.287 0.005 0.000 1.004 49 K CB -0.376 32.127 32.500 0.004 0.000 0.798 49 K HN 0.573 nan 8.250 nan 0.000 0.495 50 L N 1.318 122.548 121.223 0.013 0.000 2.436 50 L HA 0.112 4.452 4.340 -0.000 0.000 0.265 50 L C 0.679 177.567 176.870 0.031 0.000 1.168 50 L CA -0.074 54.777 54.840 0.018 0.000 0.815 50 L CB 0.916 42.986 42.059 0.018 0.000 1.109 50 L HN 0.098 nan 8.230 nan 0.000 0.462 51 T N -1.701 112.878 114.554 0.042 0.000 2.883 51 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 51 T C -0.999 173.778 174.700 0.128 0.000 1.158 51 T CA -0.751 61.389 62.100 0.068 0.000 1.007 51 T CB 1.743 70.640 68.868 0.048 0.000 1.186 51 T HN 0.774 nan 8.240 nan 0.000 0.499 52 H N 0.742 119.815 119.070 0.005 0.000 3.289 52 H HA 0.374 4.930 4.556 0.000 0.000 0.330 52 H C -0.071 175.262 175.328 0.008 0.000 1.187 52 H CA -0.426 55.626 56.048 0.006 0.000 1.601 52 H CB 1.185 30.952 29.762 0.008 0.000 1.997 52 H HN 0.928 nan 8.280 nan 0.000 0.489 53 T N 0.470 115.115 114.554 0.151 0.000 3.004 53 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 53 T C 0.846 175.559 174.700 0.022 0.000 0.986 53 T CA 0.272 62.390 62.100 0.029 0.000 0.902 53 T CB 0.158 69.047 68.868 0.035 0.000 1.118 53 T HN 0.407 nan 8.240 nan 0.000 0.522 54 S N 1.838 117.599 115.700 0.102 0.000 2.606 54 S HA 0.308 4.778 4.470 -0.000 0.000 0.257 54 S C 0.272 174.864 174.600 -0.015 0.000 1.327 54 S CA -0.475 57.765 58.200 0.068 0.000 0.984 54 S CB -0.186 63.094 63.200 0.133 0.000 0.941 54 S HN 0.277 nan 8.310 nan 0.000 0.576 55 T N 2.308 116.863 114.554 0.001 0.000 2.871 55 T HA 0.144 4.494 4.350 -0.000 0.000 0.296 55 T C 0.031 174.714 174.700 -0.030 0.000 0.998 55 T CA 0.610 62.699 62.100 -0.019 0.000 1.162 55 T CB -0.498 68.371 68.868 0.001 0.000 0.947 55 T HN 0.452 nan 8.240 nan 0.000 0.536 56 M N 3.082 122.640 119.600 -0.070 0.000 2.238 56 M HA 0.282 4.762 4.480 -0.000 0.000 0.350 56 M C 0.110 176.394 176.300 -0.027 0.000 1.138 56 M CA -0.812 54.447 55.300 -0.068 0.000 1.040 56 M CB 1.316 33.837 32.600 -0.131 0.000 1.639 56 M HN 0.476 nan 8.290 nan 0.000 0.451 57 D N 1.555 121.947 120.400 -0.013 0.000 2.389 57 D HA 0.360 5.000 4.640 -0.000 0.000 0.247 57 D C 0.216 176.488 176.300 -0.048 0.000 1.128 57 D CA 0.308 54.295 54.000 -0.022 0.000 0.884 57 D CB 1.280 42.070 40.800 -0.017 0.000 1.194 57 D HN 0.686 nan 8.370 nan 0.000 0.441 58 A N 3.052 125.838 122.820 -0.057 0.000 2.192 58 A HA 0.017 4.337 4.320 -0.000 0.000 0.208 58 A C 1.419 178.915 177.584 -0.147 0.000 1.220 58 A CA -0.054 51.925 52.037 -0.097 0.000 0.900 58 A CB -0.043 18.936 19.000 -0.035 0.000 0.937 58 A HN 0.497 nan 8.150 nan 0.000 0.487 59 Q N 1.098 120.838 119.800 -0.100 0.000 2.307 59 Q HA 0.065 4.405 4.340 -0.000 0.000 0.216 59 Q C 0.397 176.327 176.000 -0.117 0.000 0.931 59 Q CA 1.345 57.091 55.803 -0.095 0.000 0.953 59 Q CB -0.445 28.261 28.738 -0.054 0.000 1.006 59 Q HN 0.750 nan 8.270 nan 0.000 0.472 60 E N -3.064 117.033 120.200 -0.171 0.000 3.155 60 E HA 0.058 4.408 4.350 -0.000 0.000 0.208 60 E C 1.239 177.686 176.600 -0.256 0.000 1.060 60 E CA 0.294 56.596 56.400 -0.163 0.000 1.522 60 E CB -0.587 29.044 29.700 -0.115 0.000 1.433 60 E HN 0.033 nan 8.360 nan 0.000 0.709 61 V N 1.805 121.492 119.914 -0.378 0.000 2.626 61 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 61 V C 1.631 177.115 176.094 -1.018 0.000 1.067 61 V CA 2.046 63.970 62.300 -0.627 0.000 1.081 61 V CB -0.243 31.155 31.823 -0.708 0.000 0.686 61 V HN 0.279 nan 8.190 nan 0.000 0.468 62 E N -0.670 118.999 120.200 -0.885 0.000 2.268 62 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 62 E C 2.114 178.508 176.600 -0.343 0.000 0.995 62 E CA 1.546 57.483 56.400 -0.771 0.000 0.836 62 E CB -0.214 29.301 29.700 -0.309 0.000 0.763 62 E HN 0.609 nan 8.360 nan 0.000 0.491 63 T N 1.666 116.074 114.554 -0.244 0.000 2.708 63 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 63 T C 2.040 176.699 174.700 -0.068 0.000 1.037 63 T CA 0.944 62.978 62.100 -0.111 0.000 1.146 63 T CB -0.179 68.634 68.868 -0.090 0.000 0.865 63 T HN 0.124 nan 8.240 nan 0.000 0.435 64 I N 0.435 120.938 120.570 -0.112 0.000 2.163 64 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 64 I C 2.160 178.363 176.117 0.144 0.000 1.085 64 I CA 1.327 62.628 61.300 0.002 0.000 1.347 64 I CB -0.352 37.646 38.000 -0.003 0.000 1.044 64 I HN 0.519 nan 8.210 nan 0.000 0.408 65 W N 0.271 121.578 121.300 0.011 0.000 3.400 65 W HA 0.291 4.951 4.660 -0.000 0.000 0.347 65 W C 1.203 177.728 176.519 0.010 0.000 1.218 65 W CA -0.291 57.060 57.345 0.011 0.000 1.837 65 W CB -1.419 28.047 29.460 0.010 0.000 1.067 65 W HN -0.221 nan 8.180 nan 0.000 0.701 66 T N 0.501 115.213 114.554 0.263 0.000 3.138 66 T HA 0.064 4.414 4.350 -0.000 0.000 0.245 66 T C 1.802 176.563 174.700 0.102 0.000 0.982 66 T CA 0.621 62.819 62.100 0.163 0.000 1.134 66 T CB 0.125 69.064 68.868 0.119 0.000 1.032 66 T HN -0.116 nan 8.240 nan 0.000 0.442 67 I N 1.828 122.444 120.570 0.078 0.000 2.226 67 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 67 I C 2.224 178.379 176.117 0.064 0.000 1.100 67 I CA 1.216 62.550 61.300 0.058 0.000 1.374 67 I CB -1.199 36.824 38.000 0.038 0.000 1.057 67 I HN 0.200 nan 8.210 nan 0.000 0.413 68 L N 0.852 122.123 121.223 0.080 0.000 1.970 68 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 68 L C -0.238 176.672 176.870 0.066 0.000 1.071 68 L CA 2.495 57.379 54.840 0.074 0.000 0.751 68 L CB -2.011 40.102 42.059 0.091 0.000 0.889 68 L HN 0.135 nan 8.230 nan 0.000 0.432 69 P HA -0.170 nan 4.420 nan 0.000 0.216 69 P C 1.472 178.803 177.300 0.051 0.000 1.150 69 P CA 1.794 64.928 63.100 0.055 0.000 0.837 69 P CB -0.092 31.641 31.700 0.056 0.000 0.786 70 A N -0.640 122.214 122.820 0.056 0.000 1.883 70 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 70 A C 2.222 179.836 177.584 0.049 0.000 1.186 70 A CA 1.620 53.687 52.037 0.050 0.000 0.624 70 A CB -1.668 17.361 19.000 0.048 0.000 0.822 70 A HN 0.115 nan 8.150 nan 0.000 0.444 71 I N -0.495 120.104 120.570 0.049 0.000 2.179 71 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 71 I C 2.330 178.479 176.117 0.053 0.000 1.088 71 I CA 1.350 62.679 61.300 0.049 0.000 1.357 71 I CB -0.312 37.715 38.000 0.045 0.000 1.051 71 I HN 0.310 nan 8.210 nan 0.000 0.409 72 I N 0.502 121.101 120.570 0.047 0.000 2.194 72 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 72 I C 2.453 178.602 176.117 0.053 0.000 1.093 72 I CA 1.602 62.926 61.300 0.041 0.000 1.355 72 I CB -0.327 37.686 38.000 0.022 0.000 1.046 72 I HN 0.218 nan 8.210 nan 0.000 0.413 73 L N 0.163 121.418 121.223 0.054 0.000 2.042 73 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 73 L C 2.503 179.425 176.870 0.087 0.000 1.076 73 L CA 1.523 56.403 54.840 0.067 0.000 0.749 73 L CB -0.501 41.592 42.059 0.056 0.000 0.893 73 L HN 0.227 nan 8.230 nan 0.000 0.432 74 I N -0.777 119.839 120.570 0.077 0.000 2.286 74 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 74 I C 2.151 178.332 176.117 0.108 0.000 1.115 74 I CA 0.883 62.230 61.300 0.079 0.000 1.392 74 I CB -0.219 37.816 38.000 0.059 0.000 1.065 74 I HN 0.181 nan 8.210 nan 0.000 0.418 75 L N 0.090 121.386 121.223 0.122 0.000 2.362 75 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 75 L C 2.099 179.160 176.870 0.317 0.000 1.134 75 L CA 1.678 56.627 54.840 0.182 0.000 0.807 75 L CB -0.623 41.533 42.059 0.163 0.000 0.927 75 L HN 0.239 nan 8.230 nan 0.000 0.447 76 I N -1.910 118.816 120.570 0.259 0.000 2.628 76 I HA -0.063 4.107 4.170 -0.000 0.000 0.255 76 I C 2.447 178.779 176.117 0.359 0.000 1.119 76 I CA 0.740 62.255 61.300 0.359 0.000 1.448 76 I CB -0.332 37.797 38.000 0.215 0.000 1.133 76 I HN 0.113 nan 8.210 nan 0.000 0.438 77 A N 1.211 124.157 122.820 0.210 0.000 1.902 77 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 77 A C 2.164 179.804 177.584 0.093 0.000 1.181 77 A CA 1.402 53.522 52.037 0.138 0.000 0.623 77 A CB -0.682 18.376 19.000 0.097 0.000 0.818 77 A HN 0.245 nan 8.150 nan 0.000 0.443 78 L N 0.297 121.576 121.223 0.092 0.000 1.956 78 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 78 L C -0.156 176.725 176.870 0.019 0.000 1.073 78 L CA 2.683 57.552 54.840 0.047 0.000 0.762 78 L CB -1.983 40.103 42.059 0.045 0.000 0.889 78 L HN 0.283 nan 8.230 nan 0.000 0.433 79 P HA -0.118 nan 4.420 nan 0.000 0.219 79 P C 1.937 179.104 177.300 -0.222 0.000 1.150 79 P CA 1.518 64.608 63.100 -0.017 0.000 0.814 79 P CB 0.039 31.798 31.700 0.098 0.000 0.787 80 S N -0.441 115.054 115.700 -0.342 0.000 2.368 80 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 80 S C 1.963 176.376 174.600 -0.310 0.000 1.030 80 S CA 0.953 58.721 58.200 -0.721 0.000 0.999 80 S CB -0.854 62.121 63.200 -0.374 0.000 0.844 80 S HN 0.037 nan 8.310 nan 0.000 0.459 81 L N 0.846 122.009 121.223 -0.101 0.000 2.209 81 L HA 0.141 4.481 4.340 -0.000 0.000 0.207 81 L C 2.805 179.746 176.870 0.118 0.000 1.094 81 L CA 0.835 55.705 54.840 0.051 0.000 0.790 81 L CB -0.489 41.638 42.059 0.114 0.000 0.932 81 L HN 0.335 nan 8.230 nan 0.000 0.447 82 R N 1.307 121.817 120.500 0.016 0.000 2.091 82 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 82 R C 2.184 178.492 176.300 0.013 0.000 1.136 82 R CA 1.688 57.800 56.100 0.019 0.000 0.959 82 R CB -0.313 29.976 30.300 -0.019 0.000 0.856 82 R HN 0.306 nan 8.270 nan 0.000 0.437 83 I N 0.968 121.496 120.570 -0.070 0.000 2.226 83 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 83 I C 2.441 178.511 176.117 -0.078 0.000 1.100 83 I CA 0.706 61.951 61.300 -0.092 0.000 1.374 83 I CB -0.356 37.535 38.000 -0.180 0.000 1.057 83 I HN 0.241 nan 8.210 nan 0.000 0.413 84 L N 0.322 121.491 121.223 -0.089 0.000 2.012 84 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 84 L C 2.413 179.171 176.870 -0.187 0.000 1.073 84 L CA 2.063 56.811 54.840 -0.153 0.000 0.748 84 L CB -0.759 41.187 42.059 -0.188 0.000 0.891 84 L HN 0.119 nan 8.230 nan 0.000 0.431 85 Y N -1.315 118.947 120.300 -0.065 0.000 2.220 85 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 85 Y C 2.527 178.400 175.900 -0.045 0.000 1.129 85 Y CA 1.560 59.631 58.100 -0.048 0.000 1.161 85 Y CB -0.366 38.068 38.460 -0.042 0.000 0.997 85 Y HN 0.121 nan 8.280 nan 0.000 0.522 86 M N -0.693 118.960 119.600 0.087 0.000 2.110 86 M HA -0.383 4.097 4.480 -0.000 0.000 0.257 86 M C 2.219 178.514 176.300 -0.009 0.000 1.071 86 M CA 2.045 57.361 55.300 0.027 0.000 1.096 86 M CB -0.524 32.079 32.600 0.004 0.000 1.300 86 M HN 0.328 nan 8.290 nan 0.000 0.411 87 M N -0.816 118.759 119.600 -0.042 0.000 2.260 87 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 87 M C 1.219 177.483 176.300 -0.061 0.000 1.066 87 M CA 1.485 56.750 55.300 -0.059 0.000 1.082 87 M CB -0.585 31.966 32.600 -0.082 0.000 1.388 87 M HN 0.245 nan 8.290 nan 0.000 0.419 88 D N 0.010 120.368 120.400 -0.070 0.000 2.346 88 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 88 D C 0.038 176.323 176.300 -0.024 0.000 1.001 88 D CA 0.120 54.077 54.000 -0.071 0.000 0.871 88 D CB 0.330 41.049 40.800 -0.136 0.000 0.943 88 D HN 0.241 nan 8.370 nan 0.000 0.518 89 E N 0.502 120.703 120.200 0.001 0.000 2.653 89 E HA -0.060 4.290 4.350 -0.000 0.000 0.264 89 E C 0.129 176.728 176.600 -0.003 0.000 0.949 89 E CA 0.087 56.494 56.400 0.011 0.000 0.953 89 E CB 0.695 30.403 29.700 0.013 0.000 0.925 89 E HN 0.309 nan 8.360 nan 0.000 0.475 90 I N 3.848 124.419 120.570 0.001 0.000 2.741 90 I HA -0.166 4.004 4.170 -0.000 0.000 0.288 90 I C 1.497 177.610 176.117 -0.006 0.000 1.192 90 I CA 0.762 62.059 61.300 -0.004 0.000 1.426 90 I CB -0.004 37.996 38.000 -0.000 0.000 1.367 90 I HN 0.628 nan 8.210 nan 0.000 0.563 91 N N 5.205 123.898 118.700 -0.011 0.000 2.168 91 N HA 0.009 4.749 4.740 -0.000 0.000 0.216 91 N C -0.434 175.070 175.510 -0.009 0.000 1.259 91 N CA -0.367 52.676 53.050 -0.011 0.000 0.902 91 N CB 0.387 38.864 38.487 -0.017 0.000 1.079 91 N HN 0.590 nan 8.380 nan 0.000 0.507 92 N N 2.883 121.577 118.700 -0.010 0.000 2.501 92 N HA -0.068 4.672 4.740 -0.000 0.000 0.291 92 N C -2.528 172.978 175.510 -0.008 0.000 1.304 92 N CA 0.498 53.544 53.050 -0.007 0.000 0.686 92 N CB -0.270 38.217 38.487 0.001 0.000 0.924 92 N HN 0.441 nan 8.380 nan 0.000 0.533 93 P HA 0.136 nan 4.420 nan 0.000 0.272 93 P C 0.254 177.551 177.300 -0.005 0.000 1.230 93 P CA -0.227 62.860 63.100 -0.021 0.000 0.788 93 P CB 0.666 32.344 31.700 -0.037 0.000 0.949 94 S N -0.212 115.487 115.700 -0.002 0.000 2.524 94 S HA 0.244 4.714 4.470 -0.000 0.000 0.215 94 S C 0.446 175.067 174.600 0.035 0.000 0.986 94 S CA -0.104 58.115 58.200 0.032 0.000 0.911 94 S CB -0.159 63.069 63.200 0.048 0.000 0.805 94 S HN 0.418 nan 8.310 nan 0.000 0.501 95 L N 1.163 122.381 121.223 -0.009 0.000 2.513 95 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 95 L C -1.580 175.252 176.870 -0.064 0.000 0.945 95 L CA 0.051 54.880 54.840 -0.018 0.000 0.848 95 L CB 2.027 44.077 42.059 -0.015 0.000 1.334 95 L HN -0.115 nan 8.230 nan 0.000 0.407 96 T N 3.960 118.465 114.554 -0.081 0.000 2.779 96 T HA 0.756 5.106 4.350 -0.000 0.000 0.280 96 T C -0.864 173.743 174.700 -0.155 0.000 0.987 96 T CA -0.381 61.649 62.100 -0.116 0.000 0.966 96 T CB 1.526 70.331 68.868 -0.106 0.000 0.933 96 T HN 0.393 nan 8.240 nan 0.000 0.442 97 V N 3.744 123.513 119.914 -0.242 0.000 2.680 97 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 97 V C -0.180 175.720 176.094 -0.322 0.000 1.052 97 V CA -1.009 61.061 62.300 -0.383 0.000 0.908 97 V CB 2.190 33.649 31.823 -0.605 0.000 1.001 97 V HN 0.714 nan 8.190 nan 0.000 0.431 98 K N 1.198 121.427 120.400 -0.285 0.000 2.156 98 K HA 0.710 5.030 4.320 -0.000 0.000 0.254 98 K C -0.593 175.824 176.600 -0.305 0.000 0.950 98 K CA -0.422 55.707 56.287 -0.264 0.000 0.849 98 K CB 2.002 34.393 32.500 -0.181 0.000 1.100 98 K HN 0.731 nan 8.250 nan 0.000 0.434 99 T N 2.151 116.460 114.554 -0.407 0.000 2.861 99 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 99 T C -1.273 173.237 174.700 -0.318 0.000 1.003 99 T CA -0.824 60.962 62.100 -0.523 0.000 0.977 99 T CB 0.636 69.010 68.868 -0.824 0.000 0.996 99 T HN 0.278 nan 8.240 nan 0.000 0.448 100 M N 3.612 123.047 119.600 -0.275 0.000 2.190 100 M HA 0.428 4.908 4.480 -0.000 0.000 0.312 100 M C 0.618 176.669 176.300 -0.416 0.000 0.990 100 M CA -0.740 54.385 55.300 -0.291 0.000 0.927 100 M CB 1.026 33.450 32.600 -0.292 0.000 1.571 100 M HN 0.792 nan 8.290 nan 0.000 0.427 101 G N 3.135 111.625 108.800 -0.517 0.000 2.444 101 G HA2 0.552 4.512 3.960 -0.000 0.000 0.268 101 G HA3 0.552 4.512 3.960 -0.000 0.000 0.268 101 G C -0.547 173.492 174.900 -1.436 0.000 1.203 101 G CA -0.149 44.227 45.100 -1.208 0.000 0.835 101 G HN 0.756 nan 8.290 nan 0.000 0.543 102 H N 0.079 118.327 119.070 -1.370 0.000 2.985 102 H HA 0.272 4.828 4.556 -0.000 0.000 0.360 102 H C -0.674 174.032 175.328 -1.037 0.000 1.221 102 H CA -0.602 54.813 56.048 -1.055 0.000 1.121 102 H CB 1.834 30.771 29.762 -1.375 0.000 1.854 102 H HN 0.440 nan 8.280 nan 0.000 0.551 103 Q N 1.265 120.638 119.800 -0.711 0.000 2.337 103 Q HA 0.133 4.473 4.340 -0.000 0.000 0.255 103 Q C -0.717 174.835 176.000 -0.747 0.000 0.997 103 Q CA 0.033 55.014 55.803 -1.369 0.000 0.925 103 Q CB 1.123 28.696 28.738 -1.942 0.000 1.212 103 Q HN 0.350 nan 8.270 nan 0.000 0.436 104 W N 5.501 126.904 121.300 0.172 0.000 2.516 104 W HA 0.275 4.935 4.660 -0.000 0.000 0.293 104 W C -0.929 175.618 176.519 0.047 0.000 1.006 104 W CA -0.660 56.704 57.345 0.032 0.000 1.483 104 W CB 0.481 30.042 29.460 0.169 0.000 1.316 104 W HN 0.626 nan 8.180 nan 0.000 0.411 105 Y N -0.448 119.688 120.300 -0.273 0.000 2.810 105 Y HA 0.574 5.124 4.550 -0.000 0.000 0.355 105 Y C -2.006 173.609 175.900 -0.475 0.000 1.211 105 Y CA -2.371 55.508 58.100 -0.368 0.000 1.112 105 Y CB 0.502 38.435 38.460 -0.878 0.000 1.383 105 Y HN 0.057 nan 8.280 nan 0.000 0.458 106 W N 1.736 123.025 121.300 -0.018 0.000 2.689 106 W HA 0.764 5.424 4.660 0.000 0.000 0.340 106 W C -0.676 175.770 176.519 -0.123 0.000 1.060 106 W CA -0.615 56.631 57.345 -0.166 0.000 1.218 106 W CB 2.405 31.805 29.460 -0.100 0.000 1.410 106 W HN 0.707 nan 8.180 nan 0.000 0.528 107 S N 0.962 116.621 115.700 -0.068 0.000 2.537 107 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 107 S C -1.406 172.793 174.600 -0.668 0.000 1.092 107 S CA -0.787 57.326 58.200 -0.144 0.000 1.048 107 S CB 1.278 64.557 63.200 0.133 0.000 1.053 107 S HN 0.373 nan 8.310 nan 0.000 0.501 108 Y N -0.021 120.127 120.300 -0.255 0.000 2.524 108 Y HA 0.647 5.197 4.550 -0.000 0.000 0.344 108 Y C 0.226 175.972 175.900 -0.257 0.000 1.012 108 Y CA -0.883 57.005 58.100 -0.353 0.000 1.068 108 Y CB 1.954 40.117 38.460 -0.494 0.000 1.249 108 Y HN 0.708 nan 8.280 nan 0.000 0.468 109 E N 1.510 121.708 120.200 -0.004 0.000 2.291 109 E HA 0.309 4.659 4.350 -0.000 0.000 0.276 109 E C -2.004 174.651 176.600 0.092 0.000 0.896 109 E CA -0.778 55.671 56.400 0.082 0.000 0.774 109 E CB 1.911 31.608 29.700 -0.007 0.000 1.227 109 E HN 0.581 nan 8.360 nan 0.000 0.413 110 Y N 1.179 121.539 120.300 0.099 0.000 2.686 110 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 110 Y C 0.722 176.651 175.900 0.049 0.000 0.996 110 Y CA -0.769 57.399 58.100 0.113 0.000 1.293 110 Y CB 1.438 40.048 38.460 0.251 0.000 1.092 110 Y HN 0.481 nan 8.280 nan 0.000 0.524 111 T N -3.618 111.000 114.554 0.107 0.000 3.296 111 T HA 0.089 4.439 4.350 -0.000 0.000 0.285 111 T C 0.547 175.232 174.700 -0.026 0.000 1.014 111 T CA -0.340 61.789 62.100 0.048 0.000 0.920 111 T CB 0.048 68.937 68.868 0.035 0.000 1.143 111 T HN 0.327 nan 8.240 nan 0.000 0.522 112 D N 1.138 121.461 120.400 -0.128 0.000 2.144 112 D HA -0.006 4.634 4.640 -0.000 0.000 0.199 112 D C 0.687 176.813 176.300 -0.291 0.000 0.984 112 D CA 1.604 55.408 54.000 -0.326 0.000 0.834 112 D CB 0.152 40.562 40.800 -0.650 0.000 0.955 112 D HN 0.601 nan 8.370 nan 0.000 0.465 113 Y N -0.466 119.882 120.300 0.079 0.000 3.208 113 Y HA 0.245 4.795 4.550 -0.000 0.000 0.205 113 Y C 1.114 177.036 175.900 0.037 0.000 0.923 113 Y CA -0.616 57.514 58.100 0.051 0.000 1.596 113 Y CB -0.413 38.074 38.460 0.044 0.000 1.478 113 Y HN -0.336 nan 8.280 nan 0.000 0.409 114 E N 1.622 121.964 120.200 0.237 0.000 2.397 114 E HA 0.096 4.446 4.350 -0.000 0.000 0.254 114 E C -0.992 175.661 176.600 0.088 0.000 1.231 114 E CA 0.192 56.663 56.400 0.117 0.000 0.954 114 E CB 0.278 30.018 29.700 0.067 0.000 1.024 114 E HN 0.216 nan 8.360 nan 0.000 0.481 115 D N 0.807 121.246 120.400 0.064 0.000 2.590 115 D HA 0.170 4.810 4.640 -0.000 0.000 0.280 115 D C -0.810 175.539 176.300 0.081 0.000 1.197 115 D CA -0.400 53.642 54.000 0.070 0.000 0.967 115 D CB 0.022 40.855 40.800 0.055 0.000 0.987 115 D HN 0.007 nan 8.370 nan 0.000 0.508 116 L N 1.855 123.145 121.223 0.111 0.000 2.350 116 L HA 0.733 5.073 4.340 -0.000 0.000 0.275 116 L C -0.259 176.756 176.870 0.241 0.000 1.099 116 L CA -0.177 54.741 54.840 0.131 0.000 0.808 116 L CB 0.808 42.890 42.059 0.039 0.000 1.149 116 L HN 0.265 nan 8.230 nan 0.000 0.442 117 S N 3.864 119.732 115.700 0.280 0.000 2.586 117 S HA 0.809 5.279 4.470 -0.000 0.000 0.277 117 S C -1.067 173.756 174.600 0.372 0.000 1.131 117 S CA -0.528 57.824 58.200 0.254 0.000 0.848 117 S CB 0.576 63.861 63.200 0.142 0.000 1.091 117 S HN 1.298 nan 8.310 nan 0.000 0.453 118 F N -0.905 119.213 119.950 0.280 0.000 2.770 118 F HA 0.783 5.310 4.527 -0.000 0.000 0.313 118 F C -1.655 174.337 175.800 0.321 0.000 1.154 118 F CA -0.966 57.194 58.000 0.266 0.000 0.923 118 F CB 0.126 39.293 39.000 0.278 0.000 1.301 118 F HN 0.491 nan 8.300 nan 0.000 0.449 119 D N 0.524 121.241 120.400 0.529 0.000 2.332 119 D HA 0.546 5.186 4.640 -0.000 0.000 0.252 119 D C -1.088 175.581 176.300 0.616 0.000 1.050 119 D CA -0.355 53.899 54.000 0.424 0.000 0.970 119 D CB 1.889 42.808 40.800 0.198 0.000 1.141 119 D HN 0.616 nan 8.370 nan 0.000 0.485 120 S N 0.683 116.677 115.700 0.490 0.000 2.737 120 S HA 0.401 4.871 4.470 -0.000 0.000 0.269 120 S C -1.820 172.988 174.600 0.347 0.000 1.150 120 S CA -0.599 57.937 58.200 0.560 0.000 1.077 120 S CB -0.198 63.482 63.200 0.800 0.000 1.075 120 S HN 0.276 nan 8.310 nan 0.000 0.476 121 Y N 2.854 123.361 120.300 0.345 0.000 2.409 121 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 121 Y C 0.654 176.713 175.900 0.266 0.000 1.033 121 Y CA -0.878 57.397 58.100 0.292 0.000 1.094 121 Y CB 1.669 40.223 38.460 0.158 0.000 1.210 121 Y HN 0.602 nan 8.280 nan 0.000 0.456 122 M N 3.825 123.691 119.600 0.443 0.000 2.250 122 M HA 0.071 4.551 4.480 -0.000 0.000 0.337 122 M C -0.843 175.616 176.300 0.265 0.000 1.161 122 M CA 0.066 55.569 55.300 0.337 0.000 1.088 122 M CB 0.212 33.009 32.600 0.328 0.000 1.639 122 M HN 0.414 nan 8.290 nan 0.000 0.447 123 I N 7.221 127.910 120.570 0.199 0.000 2.452 123 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 123 I C -1.991 174.184 176.117 0.096 0.000 1.079 123 I CA -2.562 58.817 61.300 0.132 0.000 1.387 123 I CB -0.136 37.932 38.000 0.112 0.000 1.404 123 I HN 0.442 nan 8.210 nan 0.000 0.522 124 P HA 0.052 nan 4.420 nan 0.000 0.264 124 P C 1.047 178.353 177.300 0.010 0.000 1.183 124 P CA 0.265 63.373 63.100 0.013 0.000 0.763 124 P CB 0.479 32.175 31.700 -0.007 0.000 0.807 125 T N 1.162 115.712 114.554 -0.007 0.000 2.665 125 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 125 T C 1.792 176.491 174.700 -0.002 0.000 1.035 125 T CA 2.277 64.377 62.100 0.000 0.000 1.151 125 T CB -0.732 68.128 68.868 -0.012 0.000 0.862 125 T HN 0.614 nan 8.240 nan 0.000 0.438 126 S N 1.603 117.296 115.700 -0.012 0.000 2.442 126 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 126 S C 1.485 176.083 174.600 -0.002 0.000 1.007 126 S CA 0.955 59.150 58.200 -0.010 0.000 0.965 126 S CB -0.380 62.810 63.200 -0.017 0.000 0.773 126 S HN 0.672 nan 8.310 nan 0.000 0.504 127 E N 0.568 120.770 120.200 0.004 0.000 2.481 127 E HA 0.335 4.685 4.350 -0.000 0.000 0.198 127 E C -0.289 176.323 176.600 0.020 0.000 1.027 127 E CA -0.361 56.045 56.400 0.010 0.000 0.900 127 E CB 0.105 29.812 29.700 0.011 0.000 0.993 127 E HN 0.494 nan 8.360 nan 0.000 0.482 128 L N 2.056 123.292 121.223 0.023 0.000 2.485 128 L HA 0.056 4.396 4.340 -0.000 0.000 0.275 128 L C 0.470 177.353 176.870 0.022 0.000 1.207 128 L CA 0.336 55.193 54.840 0.029 0.000 0.855 128 L CB 0.332 42.407 42.059 0.027 0.000 1.114 128 L HN -0.061 nan 8.230 nan 0.000 0.485 129 K N 3.431 123.846 120.400 0.025 0.000 2.118 129 K HA 0.335 4.655 4.320 -0.000 0.000 0.264 129 K C -2.293 174.316 176.600 0.015 0.000 1.000 129 K CA -1.677 54.621 56.287 0.019 0.000 0.929 129 K CB 0.482 32.995 32.500 0.021 0.000 1.021 129 K HN 0.268 nan 8.250 nan 0.000 0.463 130 P HA -0.032 nan 4.420 nan 0.000 0.266 130 P C 0.458 177.762 177.300 0.007 0.000 1.195 130 P CA 0.660 63.765 63.100 0.007 0.000 0.768 130 P CB 0.543 32.246 31.700 0.005 0.000 0.838 131 G N 1.017 109.819 108.800 0.004 0.000 2.179 131 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 131 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 131 G C 0.128 175.030 174.900 0.002 0.000 0.977 131 G CA -0.213 44.888 45.100 0.001 0.000 0.641 131 G HN 0.561 nan 8.290 nan 0.000 0.533 132 E N -0.419 119.787 120.200 0.009 0.000 2.319 132 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 132 E C 0.359 176.962 176.600 0.004 0.000 1.050 132 E CA -0.676 55.735 56.400 0.019 0.000 0.878 132 E CB 0.787 30.509 29.700 0.036 0.000 1.066 132 E HN 0.279 nan 8.360 nan 0.000 0.406 133 L N 2.969 124.187 121.223 -0.008 0.000 2.260 133 L HA 0.308 4.648 4.340 -0.000 0.000 0.289 133 L C 0.701 177.567 176.870 -0.007 0.000 1.057 133 L CA -0.306 54.505 54.840 -0.050 0.000 0.811 133 L CB 0.551 42.507 42.059 -0.172 0.000 1.184 133 L HN 0.330 nan 8.230 nan 0.000 0.429 134 R N 3.948 124.449 120.500 0.001 0.000 2.537 134 R HA 0.050 4.390 4.340 -0.000 0.000 0.281 134 R C 0.728 177.060 176.300 0.053 0.000 0.988 134 R CA 0.345 56.464 56.100 0.031 0.000 1.077 134 R CB 0.196 30.513 30.300 0.027 0.000 0.932 134 R HN 0.755 nan 8.270 nan 0.000 0.409 135 L N 2.373 123.657 121.223 0.102 0.000 5.174 135 L HA -0.352 3.988 4.340 -0.000 0.000 0.420 135 L C 0.709 177.673 176.870 0.157 0.000 0.973 135 L CA 0.794 55.734 54.840 0.167 0.000 1.381 135 L CB -1.262 40.906 42.059 0.181 0.000 1.819 135 L HN 0.698 nan 8.230 nan 0.000 0.645 136 L N -0.993 120.300 121.223 0.117 0.000 2.575 136 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 136 L C 1.245 178.300 176.870 0.310 0.000 1.075 136 L CA -0.008 54.933 54.840 0.168 0.000 0.867 136 L CB 0.175 42.223 42.059 -0.017 0.000 1.097 136 L HN 0.116 nan 8.230 nan 0.000 0.485 137 E N 1.498 121.847 120.200 0.249 0.000 2.373 137 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 137 E C -0.274 176.466 176.600 0.233 0.000 1.073 137 E CA -0.017 56.545 56.400 0.270 0.000 0.894 137 E CB 2.075 31.888 29.700 0.188 0.000 1.008 137 E HN -0.046 nan 8.360 nan 0.000 0.420 138 V N -1.528 118.511 119.914 0.208 0.000 3.126 138 V HA 0.300 4.420 4.120 -0.000 0.000 0.314 138 V C 0.646 176.853 176.094 0.189 0.000 1.138 138 V CA -0.749 61.690 62.300 0.232 0.000 1.034 138 V CB 1.742 33.729 31.823 0.273 0.000 1.075 138 V HN 0.573 nan 8.190 nan 0.000 0.442 139 D N 0.570 121.103 120.400 0.222 0.000 2.137 139 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 139 D C 0.297 176.678 176.300 0.134 0.000 0.970 139 D CA 0.976 55.075 54.000 0.165 0.000 0.837 139 D CB -0.422 40.484 40.800 0.177 0.000 0.981 139 D HN 0.541 nan 8.370 nan 0.000 0.475 140 N N 0.786 119.600 118.700 0.190 0.000 2.443 140 N HA 0.272 5.011 4.740 -0.000 0.000 0.269 140 N C -0.465 175.141 175.510 0.160 0.000 0.985 140 N CA -0.441 52.669 53.050 0.099 0.000 0.921 140 N CB 2.056 40.584 38.487 0.069 0.000 1.195 140 N HN 0.101 nan 8.380 nan 0.000 0.492 141 R N 0.233 120.746 120.500 0.020 0.000 2.560 141 R HA 0.399 4.739 4.340 -0.000 0.000 0.270 141 R C -0.052 176.250 176.300 0.003 0.000 1.074 141 R CA -0.694 55.398 56.100 -0.014 0.000 1.140 141 R CB 0.938 31.174 30.300 -0.106 0.000 1.073 141 R HN 0.180 nan 8.270 nan 0.000 0.527 142 V N 3.195 123.065 119.914 -0.072 0.000 2.356 142 V HA 0.071 4.191 4.120 -0.000 0.000 0.258 142 V C 0.210 176.268 176.094 -0.060 0.000 1.065 142 V CA -0.355 61.908 62.300 -0.062 0.000 0.935 142 V CB 0.709 32.354 31.823 -0.297 0.000 1.061 142 V HN 0.417 nan 8.190 nan 0.000 0.484 143 V N 7.521 127.330 119.914 -0.174 0.000 2.530 143 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 143 V C 0.108 176.172 176.094 -0.050 0.000 1.048 143 V CA 0.022 62.069 62.300 -0.422 0.000 0.997 143 V CB 1.056 32.051 31.823 -1.381 0.000 0.987 143 V HN 0.649 nan 8.190 nan 0.000 0.477 144 L N 6.307 127.493 121.223 -0.061 0.000 2.469 144 L HA 0.548 4.888 4.340 -0.000 0.000 0.256 144 L C -2.683 174.013 176.870 -0.290 0.000 1.006 144 L CA -1.881 52.828 54.840 -0.218 0.000 0.832 144 L CB 3.297 45.274 42.059 -0.137 0.000 1.421 144 L HN 0.380 nan 8.230 nan 0.000 0.410 145 P HA 0.159 nan 4.420 nan 0.000 0.281 145 P C -0.926 176.295 177.300 -0.132 0.000 1.252 145 P CA -0.448 62.500 63.100 -0.253 0.000 0.778 145 P CB 0.902 32.422 31.700 -0.300 0.000 0.895 146 M N 0.476 120.047 119.600 -0.047 0.000 2.228 146 M HA 0.273 4.753 4.480 -0.000 0.000 0.326 146 M C 0.227 176.507 176.300 -0.034 0.000 1.122 146 M CA 0.217 55.493 55.300 -0.041 0.000 1.161 146 M CB 0.102 32.696 32.600 -0.010 0.000 1.437 146 M HN 0.395 nan 8.290 nan 0.000 0.465 147 E N -0.322 119.853 120.200 -0.041 0.000 2.791 147 E HA -0.160 4.190 4.350 -0.000 0.000 0.271 147 E C -1.113 175.470 176.600 -0.027 0.000 1.044 147 E CA 0.807 57.190 56.400 -0.028 0.000 0.814 147 E CB -1.195 28.501 29.700 -0.007 0.000 1.400 147 E HN 0.692 nan 8.360 nan 0.000 0.423 148 M N -0.404 119.168 119.600 -0.046 0.000 2.572 148 M HA 0.319 4.799 4.480 -0.000 0.000 0.299 148 M C 0.075 176.341 176.300 -0.057 0.000 1.205 148 M CA -0.715 54.559 55.300 -0.044 0.000 0.876 148 M CB 1.980 34.550 32.600 -0.050 0.000 1.728 148 M HN -0.241 nan 8.290 nan 0.000 0.458 149 T N 3.178 117.706 114.554 -0.044 0.000 2.761 149 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 149 T C -0.107 174.558 174.700 -0.058 0.000 0.934 149 T CA -0.057 62.015 62.100 -0.047 0.000 1.091 149 T CB -0.057 68.791 68.868 -0.033 0.000 0.896 149 T HN 0.375 nan 8.240 nan 0.000 0.515 150 I N 2.837 123.363 120.570 -0.073 0.000 2.474 150 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 150 I C 0.427 176.491 176.117 -0.088 0.000 1.005 150 I CA -0.944 60.301 61.300 -0.090 0.000 1.113 150 I CB 1.893 39.824 38.000 -0.116 0.000 1.289 150 I HN 0.354 nan 8.210 nan 0.000 0.436 151 R N 6.812 127.255 120.500 -0.095 0.000 2.202 151 R HA 0.470 4.810 4.340 -0.000 0.000 0.334 151 R C -1.046 175.164 176.300 -0.149 0.000 1.036 151 R CA -0.532 55.506 56.100 -0.103 0.000 0.878 151 R CB 0.687 30.933 30.300 -0.089 0.000 1.067 151 R HN 0.510 nan 8.270 nan 0.000 0.457 152 M N 5.846 125.345 119.600 -0.169 0.000 2.300 152 M HA 0.370 4.850 4.480 -0.000 0.000 0.348 152 M C -0.732 175.423 176.300 -0.242 0.000 1.151 152 M CA -0.679 54.460 55.300 -0.269 0.000 1.046 152 M CB 1.556 33.933 32.600 -0.371 0.000 1.647 152 M HN 0.536 nan 8.290 nan 0.000 0.451 153 L N 2.859 123.921 121.223 -0.269 0.000 2.365 153 L HA 0.793 5.133 4.340 -0.000 0.000 0.273 153 L C -0.803 175.908 176.870 -0.265 0.000 1.000 153 L CA -0.916 53.796 54.840 -0.214 0.000 0.819 153 L CB 2.212 44.171 42.059 -0.167 0.000 1.284 153 L HN 0.338 nan 8.230 nan 0.000 0.418 154 V N 1.402 121.195 119.914 -0.202 0.000 2.638 154 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 154 V C -0.352 175.682 176.094 -0.099 0.000 1.052 154 V CA -0.315 61.870 62.300 -0.192 0.000 0.885 154 V CB 1.916 33.658 31.823 -0.135 0.000 0.999 154 V HN 0.856 nan 8.190 nan 0.000 0.424 155 S N 2.280 117.926 115.700 -0.089 0.000 2.790 155 S HA 0.866 5.336 4.470 -0.000 0.000 0.292 155 S C -1.071 173.473 174.600 -0.094 0.000 1.197 155 S CA 0.057 58.211 58.200 -0.077 0.000 0.851 155 S CB 2.111 65.253 63.200 -0.098 0.000 1.217 155 S HN 1.154 nan 8.310 nan 0.000 0.526 156 S N -0.380 115.245 115.700 -0.126 0.000 2.564 156 S HA 0.530 5.000 4.470 -0.000 0.000 0.274 156 S C -0.684 173.777 174.600 -0.231 0.000 1.124 156 S CA -0.420 57.656 58.200 -0.207 0.000 0.869 156 S CB 1.773 64.921 63.200 -0.086 0.000 1.105 156 S HN 0.709 nan 8.310 nan 0.000 0.472 157 E N 0.933 120.923 120.200 -0.351 0.000 2.481 157 E HA 0.150 4.500 4.350 -0.000 0.000 0.198 157 E C -0.380 176.124 176.600 -0.159 0.000 1.027 157 E CA 0.375 56.642 56.400 -0.222 0.000 0.900 157 E CB 0.383 29.979 29.700 -0.174 0.000 0.993 157 E HN 0.783 nan 8.360 nan 0.000 0.482 158 D N -1.447 118.848 120.400 -0.175 0.000 2.805 158 D HA 0.023 4.663 4.640 -0.000 0.000 0.119 158 D C 0.585 176.802 176.300 -0.138 0.000 1.340 158 D CA -0.272 53.646 54.000 -0.137 0.000 1.526 158 D CB -0.025 40.681 40.800 -0.157 0.000 1.924 158 D HN -0.078 nan 8.370 nan 0.000 0.210 159 V N -0.520 119.285 119.914 -0.181 0.000 3.610 159 V HA 0.490 4.610 4.120 -0.000 0.000 0.285 159 V C 0.511 176.423 176.094 -0.303 0.000 1.012 159 V CA -1.160 61.006 62.300 -0.224 0.000 0.975 159 V CB -0.007 31.665 31.823 -0.252 0.000 1.247 159 V HN 0.357 nan 8.190 nan 0.000 0.424 160 L N 1.532 122.574 121.223 -0.302 0.000 2.439 160 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 160 L C 0.333 176.885 176.870 -0.529 0.000 1.179 160 L CA 0.090 54.772 54.840 -0.263 0.000 0.828 160 L CB -0.043 41.926 42.059 -0.150 0.000 1.106 160 L HN 0.747 nan 8.230 nan 0.000 0.467 161 H N 0.448 119.502 119.070 -0.027 0.000 2.931 161 H HA 0.519 5.075 4.556 -0.000 0.000 0.331 161 H C -1.129 174.331 175.328 0.220 0.000 1.273 161 H CA -0.694 55.384 56.048 0.051 0.000 1.171 161 H CB 2.266 31.925 29.762 -0.172 0.000 1.898 161 H HN 0.462 nan 8.280 nan 0.000 0.562 162 S N 0.028 116.057 115.700 0.548 0.000 2.572 162 S HA 0.223 4.693 4.470 -0.000 0.000 0.274 162 S C -1.952 172.963 174.600 0.526 0.000 1.150 162 S CA -0.657 57.816 58.200 0.455 0.000 0.944 162 S CB 0.800 64.154 63.200 0.257 0.000 1.071 162 S HN 0.478 nan 8.310 nan 0.000 0.479 163 W N 5.169 126.549 121.300 0.134 0.000 2.316 163 W HA 0.688 5.348 4.660 0.000 0.000 0.308 163 W C -0.316 176.122 176.519 -0.134 0.000 1.106 163 W CA -0.111 57.095 57.345 -0.232 0.000 1.262 163 W CB 0.815 30.015 29.460 -0.433 0.000 1.233 163 W HN 0.807 nan 8.180 nan 0.000 0.447 164 A N 4.658 127.197 122.820 -0.469 0.000 2.371 164 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 164 A C -1.762 175.490 177.584 -0.554 0.000 1.068 164 A CA -0.718 51.108 52.037 -0.352 0.000 0.744 164 A CB 1.636 20.547 19.000 -0.149 0.000 1.239 164 A HN 0.373 nan 8.150 nan 0.000 0.435 165 V N 4.622 124.293 119.914 -0.405 0.000 2.380 165 V HA 0.234 4.354 4.120 -0.000 0.000 0.272 165 V C -2.028 173.984 176.094 -0.136 0.000 1.011 165 V CA -0.941 61.179 62.300 -0.299 0.000 0.826 165 V CB 1.191 32.794 31.823 -0.366 0.000 1.040 165 V HN 0.749 nan 8.190 nan 0.000 0.441 166 P HA -0.166 nan 4.420 nan 0.000 0.214 166 P C 1.852 179.140 177.300 -0.020 0.000 1.163 166 P CA 1.960 65.046 63.100 -0.024 0.000 0.889 166 P CB 0.180 31.890 31.700 0.016 0.000 0.790 167 S N -1.099 114.612 115.700 0.018 0.000 2.465 167 S HA -0.098 4.372 4.470 -0.000 0.000 0.241 167 S C 1.591 176.149 174.600 -0.070 0.000 1.000 167 S CA 1.060 59.274 58.200 0.024 0.000 0.964 167 S CB -1.269 62.018 63.200 0.145 0.000 0.763 167 S HN 0.127 nan 8.310 nan 0.000 0.512 168 L N 0.632 121.794 121.223 -0.101 0.000 2.640 168 L HA 0.367 4.707 4.340 -0.000 0.000 0.230 168 L C 1.514 178.319 176.870 -0.107 0.000 1.123 168 L CA 0.185 54.945 54.840 -0.133 0.000 0.900 168 L CB -0.362 41.609 42.059 -0.146 0.000 1.146 168 L HN 0.498 nan 8.230 nan 0.000 0.484 169 G N 1.393 110.131 108.800 -0.103 0.000 2.221 169 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 169 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 169 G C -0.125 174.734 174.900 -0.069 0.000 1.041 169 G CA 0.064 45.102 45.100 -0.104 0.000 0.807 169 G HN 0.246 nan 8.290 nan 0.000 0.502 170 L N -0.889 120.297 121.223 -0.061 0.000 2.334 170 L HA 0.853 5.193 4.340 -0.000 0.000 0.276 170 L C 0.242 177.100 176.870 -0.019 0.000 1.014 170 L CA -1.000 53.830 54.840 -0.017 0.000 0.815 170 L CB 2.396 44.473 42.059 0.030 0.000 1.268 170 L HN 0.161 nan 8.230 nan 0.000 0.428 171 K N 1.490 121.908 120.400 0.030 0.000 2.635 171 K HA 0.414 4.734 4.320 -0.000 0.000 0.266 171 K C -1.744 174.909 176.600 0.087 0.000 1.033 171 K CA -0.242 56.074 56.287 0.049 0.000 0.919 171 K CB 1.788 34.306 32.500 0.029 0.000 1.289 171 K HN 0.609 nan 8.250 nan 0.000 0.463 172 T N 2.942 117.585 114.554 0.149 0.000 2.937 172 T HA 0.236 4.586 4.350 -0.000 0.000 0.297 172 T C -1.236 173.561 174.700 0.163 0.000 0.991 172 T CA -0.714 61.462 62.100 0.127 0.000 0.990 172 T CB 1.240 70.176 68.868 0.114 0.000 0.991 172 T HN 0.448 nan 8.240 nan 0.000 0.440 173 D N 2.401 122.871 120.400 0.117 0.000 2.399 173 D HA 0.447 5.087 4.640 -0.000 0.000 0.241 173 D C -0.057 176.322 176.300 0.132 0.000 1.133 173 D CA -0.064 54.015 54.000 0.132 0.000 0.890 173 D CB 0.829 41.674 40.800 0.076 0.000 1.201 173 D HN 0.631 nan 8.370 nan 0.000 0.432 174 A N 2.637 125.564 122.820 0.177 0.000 2.277 174 A HA 0.555 4.875 4.320 -0.000 0.000 0.318 174 A C -0.335 177.283 177.584 0.057 0.000 1.339 174 A CA -0.584 51.543 52.037 0.149 0.000 0.875 174 A CB -0.023 19.168 19.000 0.318 0.000 1.158 174 A HN 0.485 nan 8.150 nan 0.000 0.514 175 I N 4.472 125.046 120.570 0.007 0.000 2.465 175 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 175 I C -2.239 173.850 176.117 -0.046 0.000 1.014 175 I CA -2.431 58.855 61.300 -0.025 0.000 1.093 175 I CB 2.844 40.832 38.000 -0.020 0.000 1.267 175 I HN 0.419 nan 8.210 nan 0.000 0.431 176 P HA 0.122 nan 4.420 nan 0.000 0.271 176 P C 0.719 177.986 177.300 -0.055 0.000 1.216 176 P CA 0.445 63.504 63.100 -0.069 0.000 0.776 176 P CB 1.084 32.739 31.700 -0.075 0.000 0.881 177 G N 1.664 110.432 108.800 -0.053 0.000 2.199 177 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 177 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 177 G C 0.258 175.134 174.900 -0.040 0.000 0.982 177 G CA 0.047 45.121 45.100 -0.043 0.000 0.632 177 G HN 0.796 nan 8.290 nan 0.000 0.529 178 R N -0.623 119.851 120.500 -0.043 0.000 2.795 178 R HA 0.733 5.073 4.340 -0.000 0.000 0.275 178 R C -1.721 174.551 176.300 -0.047 0.000 0.981 178 R CA -1.018 55.058 56.100 -0.040 0.000 0.917 178 R CB 1.335 31.615 30.300 -0.033 0.000 1.202 178 R HN 0.339 nan 8.270 nan 0.000 0.469 179 L N 3.607 124.801 121.223 -0.048 0.000 2.345 179 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 179 L C -1.494 175.342 176.870 -0.057 0.000 0.999 179 L CA -0.412 54.391 54.840 -0.061 0.000 0.849 179 L CB 1.247 43.269 42.059 -0.061 0.000 1.220 179 L HN 0.548 nan 8.230 nan 0.000 0.422 180 N N 3.179 121.844 118.700 -0.058 0.000 2.443 180 N HA 0.388 5.128 4.740 -0.000 0.000 0.295 180 N C -1.192 174.277 175.510 -0.068 0.000 1.076 180 N CA -0.337 52.683 53.050 -0.049 0.000 0.919 180 N CB 1.867 40.337 38.487 -0.028 0.000 1.176 180 N HN 0.630 nan 8.380 nan 0.000 0.487 181 Q N 0.784 120.547 119.800 -0.062 0.000 2.333 181 Q HA 0.501 4.841 4.340 -0.000 0.000 0.267 181 Q C -1.044 174.921 176.000 -0.060 0.000 1.012 181 Q CA -0.486 55.273 55.803 -0.073 0.000 0.824 181 Q CB 1.378 30.076 28.738 -0.066 0.000 1.290 181 Q HN 0.555 nan 8.270 nan 0.000 0.449 182 T N 1.227 115.742 114.554 -0.066 0.000 2.888 182 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 182 T C -1.019 173.650 174.700 -0.052 0.000 1.063 182 T CA -0.221 61.854 62.100 -0.041 0.000 1.010 182 T CB 1.694 70.561 68.868 -0.000 0.000 1.214 182 T HN 0.755 nan 8.240 nan 0.000 0.533 183 T N 0.790 115.320 114.554 -0.039 0.000 2.887 183 T HA 0.735 5.085 4.350 -0.000 0.000 0.288 183 T C -0.936 173.744 174.700 -0.032 0.000 1.021 183 T CA -0.818 61.255 62.100 -0.045 0.000 1.000 183 T CB 1.268 70.109 68.868 -0.046 0.000 1.034 183 T HN 0.598 nan 8.240 nan 0.000 0.467 184 L N 3.014 124.214 121.223 -0.039 0.000 2.362 184 L HA 0.789 5.129 4.340 -0.000 0.000 0.275 184 L C -1.184 175.650 176.870 -0.060 0.000 0.998 184 L CA -0.984 53.837 54.840 -0.031 0.000 0.820 184 L CB 1.862 43.920 42.059 -0.002 0.000 1.270 184 L HN 0.712 nan 8.230 nan 0.000 0.415 185 M N 4.609 124.164 119.600 -0.074 0.000 2.149 185 M HA 0.263 4.743 4.480 -0.000 0.000 0.273 185 M C -1.368 174.866 176.300 -0.111 0.000 0.972 185 M CA -0.050 55.201 55.300 -0.082 0.000 0.984 185 M CB 1.714 34.275 32.600 -0.065 0.000 1.699 185 M HN 0.611 nan 8.290 nan 0.000 0.462 186 S N 1.756 117.378 115.700 -0.131 0.000 2.480 186 S HA 0.442 4.912 4.470 -0.000 0.000 0.286 186 S C 0.866 175.390 174.600 -0.126 0.000 1.180 186 S CA -0.249 57.841 58.200 -0.183 0.000 1.075 186 S CB 1.124 64.171 63.200 -0.254 0.000 0.996 186 S HN 0.739 nan 8.310 nan 0.000 0.487 187 S N 3.793 119.418 115.700 -0.125 0.000 2.470 187 S HA 0.211 4.681 4.470 -0.000 0.000 0.225 187 S C 0.645 175.218 174.600 -0.045 0.000 1.006 187 S CA 0.498 58.656 58.200 -0.069 0.000 0.934 187 S CB 0.045 63.212 63.200 -0.056 0.000 0.778 187 S HN 0.641 nan 8.310 nan 0.000 0.517 188 R N 0.796 121.260 120.500 -0.060 0.000 2.854 188 R HA 0.420 4.760 4.340 -0.000 0.000 0.271 188 R C -2.937 173.403 176.300 0.067 0.000 0.994 188 R CA -2.241 53.870 56.100 0.018 0.000 0.945 188 R CB 1.207 31.552 30.300 0.075 0.000 1.194 188 R HN 0.055 nan 8.270 nan 0.000 0.476 189 P HA 0.293 nan 4.420 nan 0.000 0.274 189 P C -0.074 177.353 177.300 0.211 0.000 1.256 189 P CA 0.106 63.271 63.100 0.108 0.000 0.795 189 P CB 1.020 32.736 31.700 0.027 0.000 1.038 190 G N -0.638 108.243 108.800 0.135 0.000 2.340 190 G HA2 0.152 4.112 3.960 -0.000 0.000 0.282 190 G HA3 0.152 4.112 3.960 -0.000 0.000 0.282 190 G C -1.961 172.792 174.900 -0.246 0.000 1.312 190 G CA -0.856 44.199 45.100 -0.075 0.000 0.942 190 G HN 0.469 nan 8.290 nan 0.000 0.495 191 L N 0.427 121.309 121.223 -0.568 0.000 2.305 191 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 191 L C -1.116 175.208 176.870 -0.910 0.000 1.013 191 L CA -0.679 53.835 54.840 -0.542 0.000 0.819 191 L CB 1.419 43.303 42.059 -0.292 0.000 1.227 191 L HN 0.554 nan 8.230 nan 0.000 0.417 192 Y N 2.170 122.340 120.300 -0.216 0.000 2.338 192 Y HA 0.472 5.022 4.550 -0.000 0.000 0.333 192 Y C -0.592 175.170 175.900 -0.229 0.000 0.968 192 Y CA -0.648 57.387 58.100 -0.107 0.000 1.123 192 Y CB 1.644 40.050 38.460 -0.089 0.000 1.165 192 Y HN 0.328 nan 8.280 nan 0.000 0.452 193 Y N 1.096 121.394 120.300 -0.003 0.000 2.420 193 Y HA 0.818 5.368 4.550 -0.000 0.000 0.334 193 Y C 0.629 176.465 175.900 -0.106 0.000 1.094 193 Y CA -0.833 57.230 58.100 -0.062 0.000 1.126 193 Y CB 2.400 40.832 38.460 -0.048 0.000 1.217 193 Y HN 0.718 nan 8.280 nan 0.000 0.462 194 G N 1.149 109.945 108.800 -0.006 0.000 2.660 194 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 194 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 194 G C -2.000 172.852 174.900 -0.080 0.000 1.432 194 G CA -0.925 44.100 45.100 -0.124 0.000 0.807 194 G HN 0.472 nan 8.290 nan 0.000 0.485 195 Q N -1.103 118.656 119.800 -0.069 0.000 2.484 195 Q HA 0.478 4.818 4.340 -0.000 0.000 0.285 195 Q C -0.761 175.284 176.000 0.076 0.000 1.097 195 Q CA -0.775 55.038 55.803 0.017 0.000 0.802 195 Q CB 2.948 31.682 28.738 -0.007 0.000 1.444 195 Q HN 0.702 nan 8.270 nan 0.000 0.429 196 C N 0.748 120.182 119.300 0.224 0.000 2.653 196 C HA 0.258 4.718 4.460 -0.000 0.000 0.421 196 C C 0.624 175.767 174.990 0.256 0.000 1.334 196 C CA 0.213 59.480 59.018 0.414 0.000 1.885 196 C CB -0.512 27.515 27.740 0.478 0.000 2.645 196 C HN 0.783 nan 8.230 nan 0.000 0.601 197 S N 3.170 119.062 115.700 0.320 0.000 2.711 197 S HA 0.277 4.747 4.470 -0.000 0.000 0.247 197 S C -0.573 174.182 174.600 0.258 0.000 1.079 197 S CA -0.145 58.209 58.200 0.257 0.000 1.050 197 S CB -0.161 63.126 63.200 0.146 0.000 0.885 197 S HN 0.865 nan 8.310 nan 0.000 0.498 198 E N 1.390 121.779 120.200 0.315 0.000 2.290 198 E HA 0.374 4.724 4.350 -0.000 0.000 0.274 198 E C -0.736 175.790 176.600 -0.123 0.000 0.889 198 E CA -0.572 55.886 56.400 0.097 0.000 0.760 198 E CB 1.141 30.866 29.700 0.042 0.000 1.206 198 E HN 0.265 nan 8.360 nan 0.000 0.419 199 I N 4.938 125.246 120.570 -0.437 0.000 2.828 199 I HA -0.072 4.098 4.170 -0.000 0.000 0.292 199 I C 0.290 176.166 176.117 -0.401 0.000 1.206 199 I CA 0.653 61.466 61.300 -0.812 0.000 1.420 199 I CB 0.072 37.803 38.000 -0.449 0.000 1.368 199 I HN 0.868 nan 8.210 nan 0.000 0.556 200 C N 4.610 123.766 119.300 -0.241 0.000 3.722 200 C HA 0.756 5.216 4.460 -0.000 0.000 0.279 200 C C 0.555 175.741 174.990 0.327 0.000 1.819 200 C CA 0.068 59.065 59.018 -0.036 0.000 1.744 200 C CB -0.894 26.729 27.740 -0.196 0.000 3.247 200 C HN 1.210 nan 8.230 nan 0.000 0.549 201 G N 1.444 110.404 108.800 0.266 0.000 2.342 201 G HA2 0.070 4.030 3.960 -0.000 0.000 0.220 201 G HA3 0.070 4.030 3.960 -0.000 0.000 0.220 201 G C 0.528 175.464 174.900 0.061 0.000 1.243 201 G CA 0.073 45.372 45.100 0.331 0.000 1.083 201 G HN 0.486 nan 8.290 nan 0.000 0.500 202 S N 0.575 116.141 115.700 -0.223 0.000 2.407 202 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 202 S C 1.348 175.610 174.600 -0.563 0.000 1.036 202 S CA 1.831 59.751 58.200 -0.468 0.000 1.013 202 S CB -0.203 62.604 63.200 -0.655 0.000 0.820 202 S HN 0.595 nan 8.310 nan 0.000 0.476 203 N N -0.068 117.938 118.700 -1.156 0.000 2.416 203 N HA 0.136 4.876 4.740 -0.000 0.000 0.267 203 N C 0.567 175.992 175.510 -0.141 0.000 1.294 203 N CA -0.034 52.699 53.050 -0.529 0.000 0.891 203 N CB 0.377 38.618 38.487 -0.411 0.000 1.238 203 N HN 0.430 nan 8.380 nan 0.000 0.508 204 H N 1.332 120.301 119.070 -0.169 0.000 2.353 204 H HA -0.007 4.549 4.556 -0.000 0.000 0.298 204 H C 1.284 176.555 175.328 -0.096 0.000 1.103 204 H CA 2.072 58.139 56.048 0.031 0.000 1.293 204 H CB 0.153 29.923 29.762 0.013 0.000 1.372 204 H HN -0.015 nan 8.280 nan 0.000 0.501 205 S N -0.809 114.517 115.700 -0.623 0.000 2.555 205 S HA 0.008 4.478 4.470 -0.000 0.000 0.230 205 S C 0.185 174.354 174.600 -0.719 0.000 0.978 205 S CA 0.572 58.223 58.200 -0.915 0.000 0.934 205 S CB -0.077 62.281 63.200 -1.404 0.000 0.766 205 S HN 0.443 nan 8.310 nan 0.000 0.533 206 F N 1.477 121.442 119.950 0.024 0.000 2.818 206 F HA 0.413 4.940 4.527 -0.000 0.000 0.369 206 F C 0.130 176.043 175.800 0.190 0.000 1.327 206 F CA -0.648 57.406 58.000 0.090 0.000 1.211 206 F CB 0.156 39.188 39.000 0.054 0.000 1.036 206 F HN 0.079 nan 8.300 nan 0.000 0.510 207 M N 0.461 120.249 119.600 0.314 0.000 2.542 207 M HA 0.445 4.925 4.480 -0.000 0.000 0.273 207 M C -3.363 173.225 176.300 0.479 0.000 1.296 207 M CA -1.501 54.024 55.300 0.374 0.000 0.631 207 M CB 0.825 33.586 32.600 0.269 0.000 1.747 207 M HN -0.258 nan 8.290 nan 0.000 0.378 208 P HA 0.611 nan 4.420 nan 0.000 0.282 208 P C -0.814 176.651 177.300 0.275 0.000 1.287 208 P CA -0.304 62.977 63.100 0.302 0.000 0.792 208 P CB 1.637 33.482 31.700 0.241 0.000 1.163 209 I N -0.434 120.165 120.570 0.048 0.000 2.436 209 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 209 I C -0.698 175.345 176.117 -0.123 0.000 1.010 209 I CA -0.792 60.432 61.300 -0.126 0.000 1.098 209 I CB 2.093 39.740 38.000 -0.589 0.000 1.266 209 I HN -0.036 nan 8.210 nan 0.000 0.434 210 V N 6.957 126.796 119.914 -0.125 0.000 2.482 210 V HA 0.443 4.562 4.120 -0.000 0.000 0.295 210 V C -0.186 175.764 176.094 -0.240 0.000 1.026 210 V CA -0.613 61.491 62.300 -0.327 0.000 0.856 210 V CB 1.627 33.237 31.823 -0.354 0.000 1.001 210 V HN 0.458 nan 8.190 nan 0.000 0.424 211 L N 3.534 124.620 121.223 -0.228 0.000 2.343 211 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 211 L C 0.069 176.867 176.870 -0.120 0.000 1.056 211 L CA -0.391 54.384 54.840 -0.108 0.000 0.804 211 L CB 1.766 43.824 42.059 -0.003 0.000 1.203 211 L HN 0.736 nan 8.230 nan 0.000 0.440 212 E N 3.173 123.311 120.200 -0.103 0.000 2.186 212 E HA 0.336 4.686 4.350 -0.000 0.000 0.255 212 E C -1.528 175.037 176.600 -0.058 0.000 0.881 212 E CA -0.645 55.690 56.400 -0.109 0.000 0.752 212 E CB 1.207 30.806 29.700 -0.168 0.000 1.176 212 E HN 0.381 nan 8.360 nan 0.000 0.421 213 L N 5.758 126.994 121.223 0.021 0.000 2.264 213 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 213 L C -0.073 176.801 176.870 0.006 0.000 1.044 213 L CA -0.613 54.245 54.840 0.030 0.000 0.807 213 L CB 0.850 42.969 42.059 0.102 0.000 1.192 213 L HN 0.523 nan 8.230 nan 0.000 0.425 214 V N 2.554 122.470 119.914 0.003 0.000 3.130 214 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 214 V C -2.724 173.415 176.094 0.075 0.000 1.158 214 V CA -2.582 59.723 62.300 0.008 0.000 1.029 214 V CB 2.058 33.895 31.823 0.023 0.000 1.057 214 V HN 0.474 nan 8.190 nan 0.000 0.436 215 P HA 0.171 nan 4.420 nan 0.000 0.269 215 P C 0.737 178.194 177.300 0.261 0.000 1.215 215 P CA -0.160 63.046 63.100 0.177 0.000 0.780 215 P CB 0.607 32.458 31.700 0.251 0.000 0.898 216 L N 3.416 124.766 121.223 0.210 0.000 2.021 216 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 216 L C 2.011 179.059 176.870 0.297 0.000 1.074 216 L CA 2.089 57.086 54.840 0.262 0.000 0.760 216 L CB -0.896 41.274 42.059 0.185 0.000 0.889 216 L HN 0.252 nan 8.230 nan 0.000 0.433 217 K N -0.840 119.690 120.400 0.216 0.000 2.044 217 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 217 K C 2.204 178.855 176.600 0.085 0.000 1.049 217 K CA 2.329 58.677 56.287 0.101 0.000 0.927 217 K CB -0.680 31.824 32.500 0.006 0.000 0.713 217 K HN 0.483 nan 8.250 nan 0.000 0.443 218 Y N -0.581 119.799 120.300 0.134 0.000 2.242 218 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 218 Y C 2.166 178.193 175.900 0.210 0.000 1.137 218 Y CA 1.084 59.268 58.100 0.140 0.000 1.181 218 Y CB -0.435 38.092 38.460 0.111 0.000 0.989 218 Y HN 0.048 nan 8.280 nan 0.000 0.527 219 F N 1.394 121.503 119.950 0.265 0.000 2.095 219 F HA -0.251 4.276 4.527 0.000 0.000 0.298 219 F C 2.042 178.033 175.800 0.318 0.000 1.104 219 F CA 1.912 60.068 58.000 0.260 0.000 1.232 219 F CB -0.530 38.590 39.000 0.200 0.000 0.987 219 F HN 0.050 nan 8.300 nan 0.000 0.475 220 E N 0.123 120.386 120.200 0.104 0.000 2.038 220 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 220 E C 2.269 178.834 176.600 -0.059 0.000 1.000 220 E CA 1.706 58.089 56.400 -0.029 0.000 0.803 220 E CB -0.220 29.517 29.700 0.062 0.000 0.750 220 E HN 0.383 nan 8.360 nan 0.000 0.448 221 K N -0.167 120.233 120.400 -0.000 0.000 2.044 221 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 221 K C 1.858 178.457 176.600 -0.002 0.000 1.049 221 K CA 1.634 57.911 56.287 -0.017 0.000 0.927 221 K CB -0.285 32.211 32.500 -0.006 0.000 0.713 221 K HN 0.262 nan 8.250 nan 0.000 0.443 222 W N 1.480 122.707 121.300 -0.122 0.000 2.355 222 W HA -0.197 4.463 4.660 0.000 0.000 0.309 222 W C 2.022 178.391 176.519 -0.251 0.000 1.206 222 W CA 1.820 59.073 57.345 -0.153 0.000 1.284 222 W CB -0.349 29.043 29.460 -0.113 0.000 1.145 222 W HN -0.071 nan 8.180 nan 0.000 0.502 223 S N 1.163 116.595 115.700 -0.448 0.000 2.377 223 S HA -0.331 4.139 4.470 -0.000 0.000 0.224 223 S C 2.099 176.400 174.600 -0.499 0.000 1.042 223 S CA 2.191 59.989 58.200 -0.670 0.000 1.086 223 S CB -1.502 61.433 63.200 -0.442 0.000 0.995 223 S HN 0.492 nan 8.310 nan 0.000 0.428 224 A N 1.961 124.603 122.820 -0.296 0.000 1.881 224 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 224 A C 2.430 179.868 177.584 -0.244 0.000 1.215 224 A CA 2.926 54.835 52.037 -0.212 0.000 0.648 224 A CB -1.492 17.425 19.000 -0.139 0.000 0.832 224 A HN 0.705 nan 8.150 nan 0.000 0.455 225 S N -1.533 114.014 115.700 -0.255 0.000 2.440 225 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 225 S C 1.682 176.111 174.600 -0.284 0.000 1.010 225 S CA 1.911 59.982 58.200 -0.215 0.000 0.972 225 S CB -0.367 62.735 63.200 -0.164 0.000 0.774 225 S HN 0.511 nan 8.310 nan 0.000 0.501 226 M N 1.080 120.403 119.600 -0.462 0.000 2.502 226 M HA 0.428 4.908 4.480 -0.000 0.000 0.243 226 M C 0.533 176.634 176.300 -0.332 0.000 1.130 226 M CA -0.243 54.734 55.300 -0.539 0.000 1.055 226 M CB -0.612 31.335 32.600 -1.089 0.000 1.457 226 M HN 0.301 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.067 121.223 -0.261 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.743 54.840 -0.161 0.000 0.813 227 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502