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 2wmb_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.623 174.600 0.039 0.000 1.055 0 S CA 0.000 58.215 58.200 0.025 0.000 1.107 0 S CB 0.000 63.236 63.200 0.059 0.000 0.593 1 M N 2.966 122.583 119.600 0.028 0.000 2.700 1 M HA 0.239 4.719 4.480 0.000 0.000 0.249 1 M C 1.759 178.056 176.300 -0.006 0.000 1.082 1 M CA 0.736 56.054 55.300 0.029 0.000 1.077 1 M CB -1.623 30.911 32.600 -0.110 0.000 1.477 1 M HN 0.642 nan 8.290 nan 0.000 0.529 2 E N 1.327 121.500 120.200 -0.044 0.000 2.169 2 E HA -0.253 4.097 4.350 0.000 0.000 0.202 2 E C 0.722 177.237 176.600 -0.142 0.000 1.016 2 E CA 1.415 57.768 56.400 -0.078 0.000 0.817 2 E CB 0.156 29.812 29.700 -0.073 0.000 0.736 2 E HN 0.500 nan 8.360 nan 0.000 0.462 3 N N -0.776 117.759 118.700 -0.276 0.000 2.236 3 N HA 0.078 4.818 4.740 0.000 0.000 0.196 3 N C -0.897 174.282 175.510 -0.552 0.000 1.114 3 N CA 0.219 53.005 53.050 -0.440 0.000 0.859 3 N CB 0.341 38.488 38.487 -0.567 0.000 0.982 3 N HN 0.003 nan 8.380 nan 0.000 0.493 4 F N 0.740 120.633 119.950 -0.094 0.000 2.443 4 F HA 0.397 4.924 4.527 -0.000 0.000 0.335 4 F C 0.583 176.321 175.800 -0.103 0.000 1.104 4 F CA -1.070 56.870 58.000 -0.100 0.000 1.013 4 F CB 1.461 40.386 39.000 -0.126 0.000 1.136 4 F HN -0.268 nan 8.300 nan 0.000 0.470 5 Q N 3.654 123.509 119.800 0.091 0.000 2.347 5 Q HA 0.317 4.657 4.340 0.000 0.000 0.262 5 Q C -0.710 175.296 176.000 0.010 0.000 0.980 5 Q CA -0.560 55.255 55.803 0.019 0.000 0.867 5 Q CB 1.000 29.735 28.738 -0.005 0.000 1.242 5 Q HN 0.489 nan 8.270 nan 0.000 0.453 6 K N 1.832 122.208 120.400 -0.040 0.000 2.336 6 K HA 0.138 4.458 4.320 0.000 0.000 0.262 6 K C -0.068 176.517 176.600 -0.025 0.000 0.992 6 K CA -0.036 56.214 56.287 -0.062 0.000 0.927 6 K CB 0.856 33.248 32.500 -0.179 0.000 0.956 6 K HN 0.503 nan 8.250 nan 0.000 0.495 7 V N -0.093 119.824 119.914 0.005 0.000 3.278 7 V HA 0.018 4.138 4.120 0.000 0.000 0.215 7 V C -0.063 176.057 176.094 0.043 0.000 1.287 7 V CA 0.441 62.745 62.300 0.007 0.000 1.302 7 V CB 0.344 32.151 31.823 -0.027 0.000 1.228 7 V HN 0.957 nan 8.190 nan 0.000 0.523 8 E N 0.398 120.650 120.200 0.086 0.000 2.433 8 E HA 0.428 4.778 4.350 0.000 0.000 0.278 8 E C -1.173 175.556 176.600 0.215 0.000 0.976 8 E CA -0.886 55.589 56.400 0.124 0.000 0.793 8 E CB 2.545 32.290 29.700 0.075 0.000 1.311 8 E HN 0.161 nan 8.360 nan 0.000 0.460 9 K N 1.051 121.568 120.400 0.195 0.000 2.237 9 K HA 0.306 4.626 4.320 0.000 0.000 0.270 9 K C -0.029 176.578 176.600 0.011 0.000 1.015 9 K CA -0.163 56.147 56.287 0.038 0.000 0.949 9 K CB 0.755 33.223 32.500 -0.053 0.000 0.976 9 K HN 0.680 nan 8.250 nan 0.000 0.472 10 I N 1.513 122.063 120.570 -0.033 0.000 4.442 10 I HA 0.297 4.467 4.170 0.000 0.000 0.331 10 I C -0.161 175.942 176.117 -0.024 0.000 1.364 10 I CA 0.022 61.333 61.300 0.018 0.000 1.207 10 I CB 0.837 38.902 38.000 0.108 0.000 1.298 10 I HN 0.840 nan 8.210 nan 0.000 0.463 11 G N 0.768 109.519 108.800 -0.082 0.000 2.316 11 G HA2 0.231 4.191 3.960 0.000 0.000 0.296 11 G HA3 0.231 4.191 3.960 0.000 0.000 0.296 11 G C -1.855 172.970 174.900 -0.124 0.000 1.399 11 G CA -0.590 44.457 45.100 -0.089 0.000 0.833 11 G HN 0.024 nan 8.290 nan 0.000 0.565 12 E N -0.847 119.290 120.200 -0.104 0.000 2.290 12 E HA 0.621 4.971 4.350 0.000 0.000 0.274 12 E C 0.245 176.782 176.600 -0.105 0.000 0.889 12 E CA -0.307 56.031 56.400 -0.103 0.000 0.760 12 E CB 1.967 31.617 29.700 -0.084 0.000 1.206 12 E HN 0.882 nan 8.360 nan 0.000 0.419 13 G N 0.592 109.322 108.800 -0.117 0.000 3.302 13 G HA2 0.176 4.136 3.960 0.000 0.000 0.170 13 G HA3 0.176 4.136 3.960 0.000 0.000 0.170 13 G C 0.647 175.435 174.900 -0.186 0.000 1.119 13 G CA 0.398 45.400 45.100 -0.163 0.000 0.826 13 G HN 0.518 nan 8.290 nan 0.000 0.646 14 T N -1.725 112.636 114.554 -0.322 0.000 3.031 14 T HA 0.058 4.408 4.350 0.000 0.000 0.254 14 T C 1.807 176.369 174.700 -0.230 0.000 1.060 14 T CA 0.989 62.905 62.100 -0.305 0.000 1.135 14 T CB -0.265 68.390 68.868 -0.354 0.000 0.896 14 T HN 0.310 nan 8.240 nan 0.000 0.472 15 Y N 2.202 122.492 120.300 -0.017 0.000 2.519 15 Y HA 0.471 5.021 4.550 0.000 0.000 0.287 15 Y C 2.113 178.000 175.900 -0.022 0.000 1.128 15 Y CA -0.502 57.590 58.100 -0.015 0.000 1.282 15 Y CB -0.790 37.667 38.460 -0.006 0.000 1.027 15 Y HN 0.509 nan 8.280 nan 0.000 0.551 16 G N -0.161 108.660 108.800 0.035 0.000 3.299 16 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 16 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 16 G C -0.482 174.399 174.900 -0.033 0.000 1.741 16 G CA -0.434 44.660 45.100 -0.009 0.000 1.151 16 G HN 0.147 nan 8.290 nan 0.000 0.561 17 V N 1.468 121.362 119.914 -0.034 0.000 2.529 17 V HA 0.492 4.612 4.120 0.000 0.000 0.292 17 V C 0.662 176.604 176.094 -0.252 0.000 1.028 17 V CA -0.204 61.981 62.300 -0.191 0.000 1.074 17 V CB 1.052 32.775 31.823 -0.167 0.000 0.958 17 V HN 0.962 nan 8.190 nan 0.000 0.481 18 V N 5.739 125.421 119.914 -0.386 0.000 2.444 18 V HA 0.476 4.596 4.120 0.000 0.000 0.294 18 V C -0.851 175.012 176.094 -0.385 0.000 1.022 18 V CA -0.637 61.510 62.300 -0.255 0.000 0.850 18 V CB 1.065 32.821 31.823 -0.112 0.000 0.992 18 V HN 0.753 nan 8.190 nan 0.000 0.426 19 Y N 2.362 122.705 120.300 0.072 0.000 2.377 19 Y HA 0.506 5.056 4.550 -0.000 0.000 0.339 19 Y C 0.381 176.300 175.900 0.032 0.000 1.011 19 Y CA -0.957 57.170 58.100 0.045 0.000 1.093 19 Y CB 1.514 39.990 38.460 0.028 0.000 1.201 19 Y HN 0.545 nan 8.280 nan 0.000 0.455 20 K N 2.370 122.863 120.400 0.155 0.000 2.379 20 K HA 0.669 4.989 4.320 0.000 0.000 0.284 20 K C -0.833 175.758 176.600 -0.015 0.000 1.044 20 K CA 0.005 56.289 56.287 -0.004 0.000 0.974 20 K CB 0.231 32.648 32.500 -0.138 0.000 0.962 20 K HN 0.851 nan 8.250 nan 0.000 0.474 21 A N 4.087 126.870 122.820 -0.061 0.000 2.569 21 A HA 0.637 4.957 4.320 0.000 0.000 0.290 21 A C -1.452 176.140 177.584 0.013 0.000 1.136 21 A CA -0.966 51.059 52.037 -0.020 0.000 0.710 21 A CB 1.495 20.473 19.000 -0.037 0.000 1.303 21 A HN 0.841 nan 8.150 nan 0.000 0.413 22 R N 1.227 121.790 120.500 0.106 0.000 2.575 22 R HA 0.344 4.684 4.340 0.000 0.000 0.293 22 R C -1.172 175.248 176.300 0.200 0.000 0.983 22 R CA -0.608 55.557 56.100 0.108 0.000 0.887 22 R CB 1.174 31.483 30.300 0.014 0.000 1.184 22 R HN 0.756 nan 8.270 nan 0.000 0.445 23 N N 3.474 122.282 118.700 0.180 0.000 2.427 23 N HA -0.010 4.730 4.740 0.000 0.000 0.269 23 N C -0.106 175.337 175.510 -0.112 0.000 1.235 23 N CA 0.386 53.389 53.050 -0.078 0.000 0.934 23 N CB 1.069 39.538 38.487 -0.031 0.000 1.121 23 N HN 0.662 nan 8.380 nan 0.000 0.480 24 K N 3.092 123.388 120.400 -0.173 0.000 2.211 24 K HA -0.023 4.297 4.320 0.000 0.000 0.203 24 K C 1.457 178.000 176.600 -0.096 0.000 1.050 24 K CA 1.050 57.272 56.287 -0.108 0.000 0.945 24 K CB 0.285 32.719 32.500 -0.111 0.000 0.732 24 K HN 0.504 nan 8.250 nan 0.000 0.451 25 L N -0.066 121.083 121.223 -0.123 0.000 2.298 25 L HA -0.022 4.318 4.340 0.000 0.000 0.209 25 L C 2.286 179.114 176.870 -0.069 0.000 1.084 25 L CA 1.002 55.785 54.840 -0.094 0.000 0.816 25 L CB -0.132 41.859 42.059 -0.113 0.000 0.967 25 L HN 0.286 nan 8.230 nan 0.000 0.460 26 T N -4.978 109.535 114.554 -0.069 0.000 3.023 26 T HA 0.284 4.634 4.350 0.000 0.000 0.249 26 T C 1.517 176.206 174.700 -0.018 0.000 1.050 26 T CA 0.645 62.723 62.100 -0.037 0.000 1.088 26 T CB 0.889 69.740 68.868 -0.027 0.000 0.946 26 T HN 0.346 nan 8.240 nan 0.000 0.480 27 G N 1.349 110.138 108.800 -0.018 0.000 2.232 27 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 27 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 27 G C -0.090 174.820 174.900 0.016 0.000 0.996 27 G CA 0.122 45.219 45.100 -0.004 0.000 0.626 27 G HN 0.848 nan 8.290 nan 0.000 0.509 28 E N 0.804 121.024 120.200 0.033 0.000 2.414 28 E HA 0.376 4.726 4.350 0.000 0.000 0.263 28 E C 0.155 176.799 176.600 0.073 0.000 1.000 28 E CA -0.216 56.220 56.400 0.059 0.000 0.914 28 E CB 0.667 30.413 29.700 0.076 0.000 0.948 28 E HN 0.177 nan 8.360 nan 0.000 0.444 29 V N 6.166 126.108 119.914 0.047 0.000 2.383 29 V HA 0.229 4.350 4.120 0.000 0.000 0.275 29 V C 0.218 176.346 176.094 0.057 0.000 1.036 29 V CA -0.425 61.859 62.300 -0.027 0.000 0.889 29 V CB 0.779 32.505 31.823 -0.162 0.000 0.985 29 V HN 0.542 nan 8.190 nan 0.000 0.459 30 V N 2.501 122.438 119.914 0.038 0.000 3.019 30 V HA 1.032 5.152 4.120 0.000 0.000 0.317 30 V C 0.027 176.197 176.094 0.126 0.000 1.094 30 V CA -0.922 61.435 62.300 0.096 0.000 1.000 30 V CB 1.948 33.755 31.823 -0.026 0.000 1.060 30 V HN 0.959 nan 8.190 nan 0.000 0.443 31 A N 3.374 126.328 122.820 0.223 0.000 2.317 31 A HA 0.866 5.186 4.320 0.000 0.000 0.327 31 A C -0.654 177.053 177.584 0.204 0.000 1.178 31 A CA -0.727 51.449 52.037 0.232 0.000 0.817 31 A CB 0.730 19.879 19.000 0.249 0.000 1.189 31 A HN 0.978 nan 8.150 nan 0.000 0.489 32 L N 2.668 123.998 121.223 0.178 0.000 2.298 32 L HA 0.405 4.745 4.340 0.000 0.000 0.284 32 L C 0.015 177.064 176.870 0.297 0.000 1.013 32 L CA -0.403 54.560 54.840 0.204 0.000 0.824 32 L CB 1.638 43.770 42.059 0.121 0.000 1.221 32 L HN 0.664 nan 8.230 nan 0.000 0.418 33 K N 3.728 124.338 120.400 0.350 0.000 2.227 33 K HA 0.275 4.595 4.320 0.000 0.000 0.280 33 K C -0.377 176.361 176.600 0.230 0.000 1.041 33 K CA -0.518 55.951 56.287 0.302 0.000 0.905 33 K CB 1.609 34.358 32.500 0.415 0.000 1.068 33 K HN 0.374 nan 8.250 nan 0.000 0.470 34 K N 5.482 125.989 120.400 0.179 0.000 2.316 34 K HA 0.277 4.597 4.320 0.000 0.000 0.267 34 K C -0.998 175.555 176.600 -0.079 0.000 1.025 34 K CA -0.455 55.814 56.287 -0.029 0.000 0.896 34 K CB 0.544 33.143 32.500 0.165 0.000 1.124 34 K HN 0.524 nan 8.250 nan 0.000 0.451 35 I N 4.374 124.798 120.570 -0.244 0.000 2.339 35 I HA 0.336 4.506 4.170 0.000 0.000 0.290 35 I C 0.304 176.310 176.117 -0.185 0.000 0.994 35 I CA -0.769 60.405 61.300 -0.211 0.000 1.191 35 I CB 1.531 39.292 38.000 -0.398 0.000 1.343 35 I HN 0.494 nan 8.210 nan 0.000 0.458 36 R N 5.216 125.665 120.500 -0.084 0.000 2.457 36 R HA 0.566 4.907 4.340 0.000 0.000 0.284 36 R C 0.115 176.390 176.300 -0.043 0.000 1.024 36 R CA -0.244 55.818 56.100 -0.064 0.000 1.025 36 R CB 0.995 31.283 30.300 -0.021 0.000 1.063 36 R HN 0.694 nan 8.270 nan 0.000 0.493 37 L N 0.537 121.738 121.223 -0.036 0.000 2.666 37 L HA 0.189 4.529 4.340 0.000 0.000 0.184 37 L C -0.236 176.631 176.870 -0.005 0.000 1.092 37 L CA -0.396 54.433 54.840 -0.019 0.000 0.857 37 L CB 0.098 42.145 42.059 -0.020 0.000 1.281 37 L HN 0.680 nan 8.230 nan 0.000 0.489 38 D N 2.500 122.898 120.400 -0.003 0.000 2.886 38 D HA -0.200 4.440 4.640 0.000 0.000 0.221 38 D C 1.182 177.485 176.300 0.005 0.000 1.227 38 D CA 0.911 54.913 54.000 0.003 0.000 0.746 38 D CB -0.666 40.138 40.800 0.006 0.000 0.935 38 D HN 0.700 nan 8.370 nan 0.000 0.399 39 T N -0.673 113.884 114.554 0.004 0.000 2.322 39 T HA -0.421 3.929 4.350 0.000 0.000 0.130 39 T C 1.001 175.705 174.700 0.007 0.000 1.780 39 T CA 1.872 63.975 62.100 0.005 0.000 0.850 39 T CB -0.997 67.874 68.868 0.005 0.000 0.819 39 T HN 0.564 nan 8.240 nan 0.000 0.432 40 E N 3.746 123.950 120.200 0.007 0.000 4.136 40 E HA 0.030 4.380 4.350 0.000 0.000 0.248 40 E C 0.485 177.091 176.600 0.010 0.000 1.125 40 E CA 0.700 57.105 56.400 0.008 0.000 1.081 40 E CB -1.007 28.698 29.700 0.008 0.000 0.990 40 E HN 0.758 nan 8.360 nan 0.000 0.400 41 T N -0.493 114.068 114.554 0.011 0.000 2.352 41 T HA 0.139 4.489 4.350 0.000 0.000 0.186 41 T C 0.416 175.125 174.700 0.015 0.000 0.706 41 T CA -0.711 61.397 62.100 0.014 0.000 1.355 41 T CB 0.494 69.372 68.868 0.016 0.000 2.156 41 T HN 0.088 nan 8.240 nan 0.000 0.441 42 E N 0.838 121.049 120.200 0.018 0.000 2.736 42 E HA 0.452 4.802 4.350 0.000 0.000 0.208 42 E C 0.681 177.293 176.600 0.019 0.000 0.996 42 E CA -0.045 56.367 56.400 0.019 0.000 1.104 42 E CB 0.468 30.182 29.700 0.023 0.000 1.111 42 E HN 0.836 nan 8.360 nan 0.000 0.455 43 G N 0.736 109.544 108.800 0.015 0.000 2.509 43 G HA2 -0.316 3.644 3.960 0.000 0.000 0.259 43 G HA3 -0.316 3.644 3.960 0.000 0.000 0.259 43 G C 0.016 174.922 174.900 0.010 0.000 1.169 43 G CA -0.257 44.849 45.100 0.012 0.000 0.953 43 G HN 0.139 nan 8.290 nan 0.000 0.563 44 V N 3.427 123.347 119.914 0.009 0.000 2.455 44 V HA 0.435 4.555 4.120 0.000 0.000 0.273 44 V C -1.432 174.672 176.094 0.017 0.000 1.045 44 V CA -0.600 61.700 62.300 0.001 0.000 0.976 44 V CB 1.026 32.848 31.823 -0.001 0.000 0.993 44 V HN 0.607 nan 8.190 nan 0.000 0.475 45 P HA 0.083 nan 4.420 nan 0.000 0.265 45 P C 1.026 178.372 177.300 0.078 0.000 1.193 45 P CA 0.036 63.178 63.100 0.071 0.000 0.765 45 P CB 0.609 32.389 31.700 0.133 0.000 0.823 46 S N 1.321 117.067 115.700 0.075 0.000 2.402 46 S HA -0.243 4.227 4.470 0.000 0.000 0.233 46 S C 1.768 176.427 174.600 0.099 0.000 1.030 46 S CA 2.005 60.249 58.200 0.073 0.000 1.003 46 S CB -1.845 61.394 63.200 0.064 0.000 0.813 46 S HN 0.645 nan 8.310 nan 0.000 0.477 47 T N 0.648 115.286 114.554 0.140 0.000 2.746 47 T HA 0.068 4.418 4.350 0.000 0.000 0.267 47 T C 1.985 176.840 174.700 0.258 0.000 1.039 47 T CA 1.227 63.438 62.100 0.186 0.000 1.142 47 T CB -0.920 68.051 68.868 0.172 0.000 0.866 47 T HN 0.590 nan 8.240 nan 0.000 0.444 48 A N 1.764 124.728 122.820 0.239 0.000 1.929 48 A HA 0.153 4.473 4.320 0.000 0.000 0.216 48 A C 2.443 180.050 177.584 0.039 0.000 1.176 48 A CA 1.084 53.160 52.037 0.065 0.000 0.628 48 A CB -0.636 18.203 19.000 -0.268 0.000 0.816 48 A HN 0.511 nan 8.150 nan 0.000 0.444 49 I N -0.176 120.420 120.570 0.044 0.000 2.163 49 I HA -0.269 3.901 4.170 0.000 0.000 0.243 49 I C 2.600 178.747 176.117 0.051 0.000 1.085 49 I CA 1.769 63.091 61.300 0.036 0.000 1.347 49 I CB -1.254 36.769 38.000 0.039 0.000 1.044 49 I HN 0.364 nan 8.210 nan 0.000 0.408 50 R N 0.505 121.050 120.500 0.075 0.000 2.062 50 R HA -0.168 4.172 4.340 0.000 0.000 0.229 50 R C 2.278 178.641 176.300 0.106 0.000 1.128 50 R CA 1.331 57.480 56.100 0.082 0.000 0.960 50 R CB -0.334 30.017 30.300 0.086 0.000 0.855 50 R HN 0.422 nan 8.270 nan 0.000 0.432 51 E N 0.964 121.253 120.200 0.148 0.000 2.085 51 E HA -0.212 4.138 4.350 0.000 0.000 0.194 51 E C 1.753 178.420 176.600 0.112 0.000 0.994 51 E CA 1.369 57.887 56.400 0.196 0.000 0.801 51 E CB -0.015 29.864 29.700 0.299 0.000 0.743 51 E HN 0.293 nan 8.360 nan 0.000 0.453 52 I N 0.656 121.261 120.570 0.058 0.000 2.277 52 I HA -0.215 3.955 4.170 0.000 0.000 0.243 52 I C 2.640 178.749 176.117 -0.014 0.000 1.094 52 I CA 1.140 62.435 61.300 -0.008 0.000 1.393 52 I CB -0.249 37.726 38.000 -0.042 0.000 1.078 52 I HN 0.188 nan 8.210 nan 0.000 0.417 53 S N 1.222 116.926 115.700 0.006 0.000 2.382 53 S HA -0.097 4.373 4.470 0.000 0.000 0.228 53 S C 1.963 176.560 174.600 -0.004 0.000 1.027 53 S CA 0.925 59.126 58.200 0.002 0.000 0.991 53 S CB -0.816 62.392 63.200 0.013 0.000 0.823 53 S HN 0.367 nan 8.310 nan 0.000 0.469 54 L N 0.592 121.819 121.223 0.006 0.000 2.095 54 L HA 0.116 4.456 4.340 0.000 0.000 0.204 54 L C 2.611 179.425 176.870 -0.094 0.000 1.080 54 L CA 0.855 55.690 54.840 -0.008 0.000 0.759 54 L CB -0.587 41.506 42.059 0.056 0.000 0.914 54 L HN 0.268 nan 8.230 nan 0.000 0.439 55 L N -0.124 121.015 121.223 -0.140 0.000 2.191 55 L HA -0.185 4.155 4.340 0.000 0.000 0.212 55 L C 2.648 179.440 176.870 -0.129 0.000 1.103 55 L CA 0.992 55.705 54.840 -0.212 0.000 0.769 55 L CB -0.464 41.493 42.059 -0.170 0.000 0.908 55 L HN 0.265 nan 8.230 nan 0.000 0.438 56 K N 0.202 120.552 120.400 -0.084 0.000 2.152 56 K HA -0.188 4.132 4.320 0.000 0.000 0.206 56 K C 1.742 178.321 176.600 -0.036 0.000 1.048 56 K CA 1.272 57.524 56.287 -0.058 0.000 0.933 56 K CB -0.076 32.400 32.500 -0.040 0.000 0.721 56 K HN 0.508 nan 8.250 nan 0.000 0.447 57 E N 0.369 120.552 120.200 -0.029 0.000 2.230 57 E HA 0.028 4.378 4.350 0.000 0.000 0.192 57 E C 0.442 177.051 176.600 0.015 0.000 0.987 57 E CA 0.116 56.517 56.400 0.002 0.000 0.841 57 E CB 0.208 29.916 29.700 0.012 0.000 0.783 57 E HN 0.158 nan 8.360 nan 0.000 0.481 58 L N 2.634 123.844 121.223 -0.020 0.000 2.466 58 L HA 0.181 4.521 4.340 0.000 0.000 0.248 58 L C -0.212 176.626 176.870 -0.053 0.000 1.240 58 L CA -0.426 54.442 54.840 0.047 0.000 1.180 58 L CB -0.367 41.630 42.059 -0.104 0.000 1.413 58 L HN -0.058 nan 8.230 nan 0.000 0.406 59 N N 1.953 120.620 118.700 -0.054 0.000 2.500 59 N HA 0.229 4.969 4.740 0.000 0.000 0.236 59 N C -0.952 174.328 175.510 -0.384 0.000 1.022 59 N CA -0.031 52.920 53.050 -0.165 0.000 0.935 59 N CB 0.358 38.798 38.487 -0.079 0.000 1.147 59 N HN 0.327 nan 8.380 nan 0.000 0.512 60 H N 3.250 122.022 119.070 -0.497 0.000 3.086 60 H HA 0.223 4.779 4.556 0.000 0.000 0.353 60 H C -2.270 172.867 175.328 -0.318 0.000 1.134 60 H CA -1.352 54.339 56.048 -0.596 0.000 1.248 60 H CB 2.383 31.561 29.762 -0.974 0.000 1.878 60 H HN 0.357 nan 8.280 nan 0.000 0.527 61 P HA -0.068 nan 4.420 nan 0.000 0.221 61 P C 0.067 177.289 177.300 -0.130 0.000 1.145 61 P CA 1.146 64.073 63.100 -0.288 0.000 0.795 61 P CB 0.318 31.819 31.700 -0.331 0.000 0.775 62 N N -0.936 117.790 118.700 0.042 0.000 2.214 62 N HA 0.218 4.958 4.740 0.000 0.000 0.214 62 N C 0.106 175.665 175.510 0.082 0.000 1.132 62 N CA -0.144 52.960 53.050 0.090 0.000 0.856 62 N CB 0.317 38.879 38.487 0.125 0.000 1.020 62 N HN 0.148 nan 8.380 nan 0.000 0.509 63 I N 1.411 122.022 120.570 0.068 0.000 2.465 63 I HA 0.231 4.401 4.170 0.000 0.000 0.291 63 I C 0.183 176.311 176.117 0.019 0.000 1.014 63 I CA -1.421 59.912 61.300 0.054 0.000 1.093 63 I CB 1.872 39.871 38.000 -0.002 0.000 1.267 63 I HN -0.171 nan 8.210 nan 0.000 0.431 64 V N 3.112 123.062 119.914 0.060 0.000 2.681 64 V HA -0.020 4.100 4.120 0.000 0.000 0.306 64 V C 0.303 176.449 176.094 0.086 0.000 1.077 64 V CA -0.154 62.188 62.300 0.069 0.000 1.224 64 V CB -0.251 31.644 31.823 0.120 0.000 0.879 64 V HN 0.783 nan 8.190 nan 0.000 0.494 65 K N 3.800 124.246 120.400 0.077 0.000 2.234 65 K HA 0.458 4.778 4.320 0.000 0.000 0.277 65 K C -0.675 175.955 176.600 0.050 0.000 1.038 65 K CA -0.980 55.324 56.287 0.028 0.000 0.888 65 K CB 1.231 33.725 32.500 -0.010 0.000 1.091 65 K HN 0.720 nan 8.250 nan 0.000 0.467 66 L N 6.718 127.905 121.223 -0.061 0.000 2.385 66 L HA 0.094 4.434 4.340 0.000 0.000 0.281 66 L C 0.524 177.277 176.870 -0.195 0.000 1.106 66 L CA 0.496 55.161 54.840 -0.291 0.000 0.856 66 L CB 0.384 42.239 42.059 -0.340 0.000 1.186 66 L HN 0.815 nan 8.230 nan 0.000 0.453 67 L N 2.857 123.971 121.223 -0.182 0.000 2.270 67 L HA 0.219 4.559 4.340 0.000 0.000 0.210 67 L C 0.030 176.845 176.870 -0.092 0.000 1.104 67 L CA 0.416 55.202 54.840 -0.091 0.000 0.804 67 L CB -0.088 41.954 42.059 -0.027 0.000 0.937 67 L HN 0.670 nan 8.230 nan 0.000 0.450 68 D N -2.238 118.071 120.400 -0.152 0.000 2.766 68 D HA 0.262 4.902 4.640 0.000 0.000 0.244 68 D C -1.510 174.698 176.300 -0.153 0.000 1.198 68 D CA -0.233 53.704 54.000 -0.105 0.000 0.739 68 D CB 1.967 42.754 40.800 -0.022 0.000 1.379 68 D HN -0.331 nan 8.370 nan 0.000 0.437 69 V N 2.814 122.654 119.914 -0.124 0.000 2.444 69 V HA 0.575 4.695 4.120 0.000 0.000 0.294 69 V C 0.035 176.033 176.094 -0.159 0.000 1.022 69 V CA -0.559 61.635 62.300 -0.177 0.000 0.850 69 V CB 1.392 33.089 31.823 -0.211 0.000 0.992 69 V HN 0.457 nan 8.190 nan 0.000 0.426 70 I N 4.674 125.164 120.570 -0.133 0.000 2.378 70 I HA 0.485 4.655 4.170 0.000 0.000 0.291 70 I C -0.178 175.879 176.117 -0.100 0.000 0.992 70 I CA -0.537 60.738 61.300 -0.042 0.000 1.154 70 I CB 1.377 39.427 38.000 0.084 0.000 1.315 70 I HN 0.576 nan 8.210 nan 0.000 0.448 71 H N 4.101 123.213 119.070 0.070 0.000 2.496 71 H HA 0.634 5.191 4.556 0.000 0.000 0.342 71 H C -0.455 174.912 175.328 0.066 0.000 1.170 71 H CA -0.268 55.808 56.048 0.047 0.000 1.274 71 H CB 2.101 31.875 29.762 0.019 0.000 1.538 71 H HN 0.532 nan 8.280 nan 0.000 0.542 72 T N 0.251 114.921 114.554 0.193 0.000 2.654 72 T HA 0.025 4.375 4.350 0.000 0.000 0.289 72 T C 0.847 175.603 174.700 0.094 0.000 1.062 72 T CA -0.747 61.428 62.100 0.124 0.000 1.041 72 T CB 1.685 70.617 68.868 0.107 0.000 1.417 72 T HN 0.483 nan 8.240 nan 0.000 0.510 73 E N 0.148 120.380 120.200 0.053 0.000 2.481 73 E HA 0.119 4.469 4.350 0.000 0.000 0.195 73 E C 1.065 177.680 176.600 0.025 0.000 1.047 73 E CA 0.819 57.238 56.400 0.031 0.000 0.867 73 E CB -0.013 29.695 29.700 0.014 0.000 0.858 73 E HN 0.374 nan 8.360 nan 0.000 0.513 74 N N -0.417 118.299 118.700 0.026 0.000 2.273 74 N HA 0.079 4.819 4.740 0.000 0.000 0.192 74 N C -0.552 174.945 175.510 -0.022 0.000 1.132 74 N CA 0.242 53.298 53.050 0.008 0.000 0.887 74 N CB 0.716 39.212 38.487 0.016 0.000 1.048 74 N HN -0.090 nan 8.380 nan 0.000 0.490 75 K N 0.806 121.185 120.400 -0.034 0.000 2.501 75 K HA 0.340 4.660 4.320 0.000 0.000 0.252 75 K C -1.412 175.074 176.600 -0.190 0.000 0.934 75 K CA -0.686 55.505 56.287 -0.160 0.000 0.797 75 K CB 2.755 35.137 32.500 -0.196 0.000 1.270 75 K HN -0.130 nan 8.250 nan 0.000 0.431 76 L N 3.145 124.181 121.223 -0.311 0.000 2.305 76 L HA 0.433 4.773 4.340 0.000 0.000 0.284 76 L C -1.530 175.096 176.870 -0.407 0.000 1.013 76 L CA -0.461 54.204 54.840 -0.292 0.000 0.819 76 L CB 0.526 42.438 42.059 -0.245 0.000 1.227 76 L HN 0.428 nan 8.230 nan 0.000 0.417 77 Y N 5.147 125.364 120.300 -0.139 0.000 2.341 77 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 77 Y C -0.320 175.484 175.900 -0.161 0.000 1.014 77 Y CA -0.658 57.377 58.100 -0.110 0.000 1.111 77 Y CB 1.618 40.029 38.460 -0.083 0.000 1.194 77 Y HN 0.322 nan 8.280 nan 0.000 0.462 78 L N 4.986 126.233 121.223 0.040 0.000 2.276 78 L HA 0.416 4.756 4.340 0.000 0.000 0.286 78 L C -0.821 175.974 176.870 -0.125 0.000 1.024 78 L CA -0.956 53.807 54.840 -0.128 0.000 0.826 78 L CB 0.968 42.978 42.059 -0.082 0.000 1.211 78 L HN 0.358 nan 8.230 nan 0.000 0.422 79 V N 4.247 124.014 119.914 -0.245 0.000 2.372 79 V HA 0.245 4.365 4.120 0.000 0.000 0.261 79 V C 0.001 175.944 176.094 -0.252 0.000 1.055 79 V CA 0.005 62.175 62.300 -0.217 0.000 0.930 79 V CB 0.129 31.819 31.823 -0.222 0.000 1.031 79 V HN 0.360 nan 8.190 nan 0.000 0.479 80 F N 2.701 122.633 119.950 -0.030 0.000 2.470 80 F HA 0.423 4.950 4.527 0.000 0.000 0.329 80 F C 0.876 176.686 175.800 0.017 0.000 1.072 80 F CA -0.946 57.053 58.000 -0.002 0.000 0.989 80 F CB 1.178 40.187 39.000 0.014 0.000 1.193 80 F HN 0.605 nan 8.300 nan 0.000 0.481 81 E N 2.069 122.394 120.200 0.208 0.000 2.415 81 E HA 0.057 4.407 4.350 0.000 0.000 0.262 81 E C -1.345 175.346 176.600 0.150 0.000 1.038 81 E CA -0.269 56.213 56.400 0.135 0.000 0.921 81 E CB 0.772 30.511 29.700 0.065 0.000 0.950 81 E HN 0.521 nan 8.360 nan 0.000 0.438 82 F N 3.222 123.163 119.950 -0.015 0.000 2.458 82 F HA 0.572 5.098 4.527 -0.000 0.000 0.330 82 F C -1.493 174.210 175.800 -0.162 0.000 1.082 82 F CA -0.990 56.973 58.000 -0.062 0.000 0.995 82 F CB 1.079 40.046 39.000 -0.054 0.000 1.170 82 F HN 0.435 nan 8.300 nan 0.000 0.478 83 L N 5.239 125.404 121.223 -1.762 0.000 2.436 83 L HA 0.331 4.671 4.340 0.000 0.000 0.268 83 L C 0.442 176.475 176.870 -1.395 0.000 0.974 83 L CA -0.516 53.573 54.840 -1.252 0.000 0.826 83 L CB 2.085 43.770 42.059 -0.624 0.000 1.291 83 L HN 0.791 nan 8.230 nan 0.000 0.406 84 H N 0.514 119.235 119.070 -0.581 0.000 2.265 84 H HA -0.144 4.412 4.556 0.000 0.000 0.293 84 H C 0.281 175.511 175.328 -0.163 0.000 1.089 84 H CA 1.659 57.569 56.048 -0.229 0.000 1.244 84 H CB 0.113 29.828 29.762 -0.079 0.000 1.355 84 H HN 0.387 nan 8.280 nan 0.000 0.485 85 Q N 0.109 119.863 119.800 -0.078 0.000 2.534 85 Q HA 0.201 4.541 4.340 0.000 0.000 0.290 85 Q C -1.821 174.115 176.000 -0.107 0.000 0.991 85 Q CA -0.831 54.940 55.803 -0.052 0.000 0.783 85 Q CB 1.763 30.505 28.738 0.006 0.000 1.470 85 Q HN 0.312 nan 8.270 nan 0.000 0.406 86 D N 0.119 120.478 120.400 -0.069 0.000 2.277 86 D HA 0.210 4.850 4.640 0.000 0.000 0.250 86 D C 0.613 176.897 176.300 -0.026 0.000 1.032 86 D CA -0.630 53.321 54.000 -0.081 0.000 0.947 86 D CB 0.737 41.492 40.800 -0.075 0.000 1.159 86 D HN 0.463 nan 8.370 nan 0.000 0.460 87 L N 0.769 121.965 121.223 -0.045 0.000 2.131 87 L HA -0.077 4.263 4.340 0.000 0.000 0.210 87 L C 1.997 178.937 176.870 0.118 0.000 1.092 87 L CA 1.739 56.598 54.840 0.032 0.000 0.759 87 L CB -0.614 41.428 42.059 -0.028 0.000 0.903 87 L HN 0.624 nan 8.230 nan 0.000 0.435 88 K N -0.336 120.098 120.400 0.057 0.000 2.001 88 K HA -0.183 4.138 4.320 0.000 0.000 0.208 88 K C 2.090 178.739 176.600 0.081 0.000 1.048 88 K CA 1.436 57.764 56.287 0.069 0.000 0.932 88 K CB -0.051 32.471 32.500 0.036 0.000 0.715 88 K HN 0.314 nan 8.250 nan 0.000 0.437 89 K N -0.181 120.262 120.400 0.073 0.000 2.160 89 K HA -0.189 4.131 4.320 0.000 0.000 0.206 89 K C 2.026 178.708 176.600 0.136 0.000 1.047 89 K CA 1.432 57.769 56.287 0.082 0.000 0.930 89 K CB -0.253 32.288 32.500 0.068 0.000 0.720 89 K HN 0.155 nan 8.250 nan 0.000 0.450 90 F N 1.344 121.295 119.950 0.001 0.000 2.163 90 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 90 F C 2.145 177.967 175.800 0.037 0.000 1.094 90 F CA 1.211 59.214 58.000 0.005 0.000 1.290 90 F CB -0.123 38.885 39.000 0.012 0.000 1.017 90 F HN -0.130 nan 8.300 nan 0.000 0.483 91 M N 0.132 119.755 119.600 0.038 0.000 2.159 91 M HA -0.227 4.253 4.480 0.000 0.000 0.263 91 M C 1.725 177.971 176.300 -0.090 0.000 1.063 91 M CA 1.740 57.005 55.300 -0.058 0.000 1.110 91 M CB -0.515 32.114 32.600 0.050 0.000 1.374 91 M HN 0.014 nan 8.290 nan 0.000 0.411 92 D N 0.547 120.927 120.400 -0.033 0.000 2.106 92 D HA -0.165 4.475 4.640 0.000 0.000 0.191 92 D C 1.971 178.238 176.300 -0.056 0.000 0.997 92 D CA 1.929 55.915 54.000 -0.024 0.000 0.834 92 D CB -0.413 40.393 40.800 0.010 0.000 0.956 92 D HN 0.383 nan 8.370 nan 0.000 0.448 93 A N 0.209 122.982 122.820 -0.078 0.000 2.070 93 A HA -0.096 4.224 4.320 0.000 0.000 0.220 93 A C 2.168 179.693 177.584 -0.098 0.000 1.159 93 A CA 1.310 53.307 52.037 -0.067 0.000 0.656 93 A CB -0.265 18.715 19.000 -0.033 0.000 0.800 93 A HN 0.136 nan 8.150 nan 0.000 0.453 94 S N -0.395 115.165 115.700 -0.233 0.000 2.603 94 S HA 0.305 4.775 4.470 0.000 0.000 0.220 94 S C 1.966 176.503 174.600 -0.105 0.000 0.967 94 S CA 0.460 58.545 58.200 -0.190 0.000 0.920 94 S CB -0.200 62.794 63.200 -0.343 0.000 0.773 94 S HN 0.776 nan 8.310 nan 0.000 0.529 95 A N 1.818 124.590 122.820 -0.079 0.000 1.944 95 A HA -0.198 4.122 4.320 0.000 0.000 0.222 95 A C 1.821 179.376 177.584 -0.047 0.000 1.237 95 A CA 1.659 53.665 52.037 -0.052 0.000 0.668 95 A CB -0.583 18.396 19.000 -0.034 0.000 0.830 95 A HN 0.539 nan 8.150 nan 0.000 0.471 96 L N -1.252 119.943 121.223 -0.046 0.000 2.616 96 L HA 0.034 4.374 4.340 0.000 0.000 0.229 96 L C 2.113 178.950 176.870 -0.056 0.000 1.110 96 L CA 1.184 55.997 54.840 -0.044 0.000 0.884 96 L CB 0.168 42.206 42.059 -0.036 0.000 1.115 96 L HN 0.719 nan 8.230 nan 0.000 0.481 97 T N -4.407 110.105 114.554 -0.070 0.000 2.971 97 T HA 0.342 4.692 4.350 0.000 0.000 0.252 97 T C 1.042 175.705 174.700 -0.062 0.000 1.022 97 T CA 0.328 62.378 62.100 -0.084 0.000 0.980 97 T CB 0.664 69.443 68.868 -0.149 0.000 1.044 97 T HN 0.290 nan 8.240 nan 0.000 0.501 98 G N 1.558 110.324 108.800 -0.056 0.000 2.888 98 G HA2 -0.109 3.851 3.960 0.000 0.000 0.441 98 G HA3 -0.109 3.851 3.960 0.000 0.000 0.441 98 G C -0.654 174.230 174.900 -0.027 0.000 1.461 98 G CA -0.426 44.650 45.100 -0.040 0.000 0.897 98 G HN 0.673 nan 8.290 nan 0.000 0.547 99 I N 2.188 122.763 120.570 0.007 0.000 2.339 99 I HA 0.314 4.484 4.170 0.000 0.000 0.290 99 I C -1.696 174.463 176.117 0.069 0.000 0.994 99 I CA -1.993 59.349 61.300 0.070 0.000 1.191 99 I CB 1.870 39.950 38.000 0.133 0.000 1.343 99 I HN 0.292 nan 8.210 nan 0.000 0.458 100 P HA -0.018 nan 4.420 nan 0.000 0.263 100 P C 0.690 178.009 177.300 0.033 0.000 1.195 100 P CA -0.293 62.828 63.100 0.036 0.000 0.762 100 P CB 0.921 32.637 31.700 0.026 0.000 0.799 101 L N 6.984 128.230 121.223 0.038 0.000 2.064 101 L HA -0.152 4.188 4.340 0.000 0.000 0.216 101 L C -0.862 176.017 176.870 0.015 0.000 1.077 101 L CA 2.503 57.379 54.840 0.060 0.000 0.766 101 L CB -1.920 40.171 42.059 0.053 0.000 0.890 101 L HN 0.364 nan 8.230 nan 0.000 0.435 102 P HA -0.116 nan 4.420 nan 0.000 0.229 102 P C 1.940 179.186 177.300 -0.090 0.000 1.160 102 P CA 0.743 63.801 63.100 -0.069 0.000 0.777 102 P CB 0.007 31.665 31.700 -0.071 0.000 0.814 103 L N 0.048 121.206 121.223 -0.108 0.000 2.027 103 L HA -0.065 4.275 4.340 0.000 0.000 0.206 103 L C 2.487 179.162 176.870 -0.325 0.000 1.074 103 L CA 1.559 56.225 54.840 -0.290 0.000 0.745 103 L CB -1.254 40.650 42.059 -0.259 0.000 0.898 103 L HN -0.198 nan 8.230 nan 0.000 0.433 104 I N -0.563 119.981 120.570 -0.044 0.000 2.163 104 I HA -0.375 3.795 4.170 0.000 0.000 0.243 104 I C 2.559 178.813 176.117 0.229 0.000 1.085 104 I CA 1.704 63.098 61.300 0.157 0.000 1.347 104 I CB -0.505 37.659 38.000 0.273 0.000 1.044 104 I HN 0.305 nan 8.210 nan 0.000 0.408 105 K N 0.680 121.189 120.400 0.182 0.000 2.009 105 K HA -0.231 4.089 4.320 0.000 0.000 0.210 105 K C 2.416 179.186 176.600 0.284 0.000 1.049 105 K CA 1.962 58.375 56.287 0.211 0.000 0.929 105 K CB -0.169 32.245 32.500 -0.144 0.000 0.714 105 K HN 0.149 nan 8.250 nan 0.000 0.440 106 S N -0.476 115.299 115.700 0.126 0.000 2.359 106 S HA -0.196 4.274 4.470 0.000 0.000 0.223 106 S C 1.979 176.766 174.600 0.312 0.000 1.039 106 S CA 1.325 59.621 58.200 0.159 0.000 1.042 106 S CB -0.431 62.781 63.200 0.020 0.000 0.915 106 S HN 0.375 nan 8.310 nan 0.000 0.439 107 Y N 1.104 121.485 120.300 0.135 0.000 2.114 107 Y HA -0.032 4.518 4.550 0.000 0.000 0.284 107 Y C 2.417 178.376 175.900 0.097 0.000 1.143 107 Y CA 0.718 58.874 58.100 0.094 0.000 1.135 107 Y CB -1.473 37.037 38.460 0.084 0.000 0.980 107 Y HN 0.286 nan 8.280 nan 0.000 0.499 108 L N -0.666 120.747 121.223 0.317 0.000 2.043 108 L HA -0.271 4.070 4.340 0.000 0.000 0.212 108 L C 2.280 179.247 176.870 0.161 0.000 1.075 108 L CA 1.666 56.624 54.840 0.197 0.000 0.752 108 L CB -1.202 40.930 42.059 0.122 0.000 0.891 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 F N -0.126 119.811 119.950 -0.022 0.000 2.134 109 F HA -0.215 4.312 4.527 0.000 0.000 0.299 109 F C 2.494 178.171 175.800 -0.204 0.000 1.097 109 F CA 1.808 59.558 58.000 -0.416 0.000 1.264 109 F CB -0.322 38.411 39.000 -0.446 0.000 1.001 109 F HN 0.234 nan 8.300 nan 0.000 0.479 110 Q N -0.054 119.735 119.800 -0.018 0.000 2.079 110 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 110 Q C 2.389 178.334 176.000 -0.092 0.000 0.974 110 Q CA 1.631 57.392 55.803 -0.069 0.000 0.840 110 Q CB -0.290 28.478 28.738 0.050 0.000 0.898 110 Q HN 0.445 nan 8.270 nan 0.000 0.430 111 L N 0.324 121.513 121.223 -0.057 0.000 2.046 111 L HA -0.220 4.120 4.340 0.000 0.000 0.208 111 L C 2.273 179.075 176.870 -0.113 0.000 1.077 111 L CA 1.008 55.799 54.840 -0.082 0.000 0.747 111 L CB -0.339 41.686 42.059 -0.056 0.000 0.896 111 L HN 0.255 nan 8.230 nan 0.000 0.432 112 L N -1.047 120.094 121.223 -0.137 0.000 2.156 112 L HA -0.196 4.144 4.340 0.000 0.000 0.208 112 L C 2.685 179.439 176.870 -0.193 0.000 1.095 112 L CA 1.001 55.752 54.840 -0.149 0.000 0.770 112 L CB -0.350 41.621 42.059 -0.145 0.000 0.914 112 L HN 0.309 nan 8.230 nan 0.000 0.439 113 Q N -0.388 119.250 119.800 -0.270 0.000 2.020 113 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 113 Q C 2.284 178.173 176.000 -0.186 0.000 0.982 113 Q CA 1.684 57.362 55.803 -0.208 0.000 0.838 113 Q CB -0.466 28.164 28.738 -0.180 0.000 0.899 113 Q HN 0.602 nan 8.270 nan 0.000 0.423 114 G N 0.727 109.419 108.800 -0.180 0.000 2.422 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 114 G C 1.365 176.164 174.900 -0.168 0.000 1.146 114 G CA 0.498 45.435 45.100 -0.271 0.000 0.769 114 G HN 0.212 nan 8.290 nan 0.000 0.547 115 L N 1.205 122.333 121.223 -0.159 0.000 2.083 115 L HA 0.141 4.481 4.340 0.000 0.000 0.209 115 L C 3.064 179.775 176.870 -0.265 0.000 1.083 115 L CA 1.999 56.697 54.840 -0.237 0.000 0.752 115 L CB -0.490 41.431 42.059 -0.230 0.000 0.899 115 L HN 0.233 nan 8.230 nan 0.000 0.433 116 A N -1.308 121.440 122.820 -0.120 0.000 1.898 116 A HA -0.236 4.084 4.320 0.000 0.000 0.216 116 A C 2.251 179.862 177.584 0.045 0.000 1.181 116 A CA 1.580 53.611 52.037 -0.010 0.000 0.620 116 A CB -1.091 17.913 19.000 0.007 0.000 0.819 116 A HN 0.483 nan 8.150 nan 0.000 0.442 117 F N 0.454 120.304 119.950 -0.168 0.000 2.126 117 F HA -0.272 4.255 4.527 0.000 0.000 0.299 117 F C 2.499 178.332 175.800 0.054 0.000 1.096 117 F CA 1.727 59.660 58.000 -0.111 0.000 1.255 117 F CB -0.452 38.237 39.000 -0.518 0.000 0.997 117 F HN 0.322 nan 8.300 nan 0.000 0.479 118 C N -0.362 119.012 119.300 0.122 0.000 2.436 118 C HA -0.216 4.244 4.460 0.000 0.000 0.277 118 C C 2.633 177.779 174.990 0.259 0.000 1.241 118 C CA 1.607 60.728 59.018 0.172 0.000 1.721 118 C CB -1.692 26.158 27.740 0.184 0.000 2.043 118 C HN 0.533 nan 8.230 nan 0.000 0.472 119 H N 0.688 119.884 119.070 0.209 0.000 2.421 119 H HA -0.116 4.440 4.556 0.000 0.000 0.298 119 H C 2.314 177.752 175.328 0.184 0.000 1.087 119 H CA 1.432 57.640 56.048 0.267 0.000 1.330 119 H CB -0.038 29.844 29.762 0.200 0.000 1.388 119 H HN 0.595 nan 8.280 nan 0.000 0.526 120 S N 0.065 115.866 115.700 0.168 0.000 2.603 120 S HA -0.068 4.402 4.470 0.000 0.000 0.220 120 S C 0.514 174.911 174.600 -0.338 0.000 0.967 120 S CA 0.280 58.444 58.200 -0.060 0.000 0.920 120 S CB -0.095 63.030 63.200 -0.126 0.000 0.773 120 S HN 0.464 nan 8.310 nan 0.000 0.529 121 H N 1.629 120.587 119.070 -0.186 0.000 2.467 121 H HA 0.402 4.959 4.556 0.000 0.000 0.275 121 H C 0.443 175.664 175.328 -0.178 0.000 1.131 121 H CA -0.205 55.714 56.048 -0.214 0.000 0.989 121 H CB 0.131 29.726 29.762 -0.279 0.000 1.696 121 H HN 0.436 nan 8.280 nan 0.000 0.574 122 R N -1.591 118.785 120.500 -0.208 0.000 3.610 122 R HA -0.162 4.178 4.340 0.000 0.000 0.274 122 R C -1.501 174.639 176.300 -0.267 0.000 1.123 122 R CA 0.545 56.194 56.100 -0.752 0.000 0.747 122 R CB -3.297 26.482 30.300 -0.868 0.000 1.149 122 R HN 0.166 nan 8.270 nan 0.000 0.471 123 V N 0.938 121.016 119.914 0.275 0.000 2.513 123 V HA 0.527 4.648 4.120 0.000 0.000 0.299 123 V C 0.582 177.044 176.094 0.614 0.000 1.035 123 V CA -0.833 61.716 62.300 0.415 0.000 0.889 123 V CB 1.812 33.828 31.823 0.321 0.000 0.988 123 V HN 0.303 nan 8.190 nan 0.000 0.440 124 L N 3.904 125.414 121.223 0.479 0.000 2.307 124 L HA 0.486 4.826 4.340 0.000 0.000 0.284 124 L C 1.171 178.179 176.870 0.231 0.000 1.023 124 L CA -0.625 54.419 54.840 0.339 0.000 0.810 124 L CB 1.538 43.700 42.059 0.172 0.000 1.231 124 L HN 0.756 nan 8.230 nan 0.000 0.423 125 H N 4.443 123.571 119.070 0.098 0.000 2.355 125 H HA 0.045 4.601 4.556 0.000 0.000 0.303 125 H C 0.629 175.900 175.328 -0.095 0.000 1.061 125 H CA 1.310 57.288 56.048 -0.116 0.000 1.368 125 H CB 0.587 30.181 29.762 -0.280 0.000 1.412 125 H HN 0.616 nan 8.280 nan 0.000 0.523 126 R N -0.154 120.421 120.500 0.126 0.000 3.989 126 R HA -0.179 4.161 4.340 0.000 0.000 0.377 126 R C -0.610 175.725 176.300 0.057 0.000 1.158 126 R CA 1.065 57.202 56.100 0.062 0.000 1.035 126 R CB -1.707 28.608 30.300 0.024 0.000 1.557 126 R HN 0.323 nan 8.270 nan 0.000 0.551 127 D N 0.085 120.618 120.400 0.222 0.000 3.279 127 D HA 0.188 4.828 4.640 0.000 0.000 0.336 127 D C -0.582 175.784 176.300 0.111 0.000 1.512 127 D CA -0.232 53.850 54.000 0.137 0.000 0.754 127 D CB 0.295 41.103 40.800 0.014 0.000 1.278 127 D HN 0.113 nan 8.370 nan 0.000 0.553 128 L N 2.066 123.267 121.223 -0.035 0.000 2.530 128 L HA 0.177 4.517 4.340 0.000 0.000 0.273 128 L C 0.670 177.335 176.870 -0.342 0.000 1.141 128 L CA 0.681 55.332 54.840 -0.314 0.000 0.905 128 L CB 0.005 41.886 42.059 -0.297 0.000 1.202 128 L HN 0.089 nan 8.230 nan 0.000 0.473 129 K N 2.698 122.847 120.400 -0.419 0.000 2.555 129 K HA 0.506 4.826 4.320 0.000 0.000 0.279 129 K C -2.710 173.643 176.600 -0.411 0.000 0.986 129 K CA -1.730 54.145 56.287 -0.686 0.000 0.880 129 K CB 1.543 33.645 32.500 -0.662 0.000 1.474 129 K HN -0.152 nan 8.250 nan 0.000 0.433 130 P HA -0.142 nan 4.420 nan 0.000 0.220 130 P C 0.523 177.754 177.300 -0.116 0.000 1.148 130 P CA 1.188 64.198 63.100 -0.149 0.000 0.803 130 P CB 0.175 31.857 31.700 -0.029 0.000 0.782 131 Q N -1.102 118.627 119.800 -0.118 0.000 2.297 131 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 131 Q C 1.221 177.147 176.000 -0.122 0.000 0.962 131 Q CA 0.982 56.728 55.803 -0.095 0.000 0.879 131 Q CB -0.780 27.907 28.738 -0.084 0.000 0.947 131 Q HN 0.252 nan 8.270 nan 0.000 0.462 132 N N -0.289 118.319 118.700 -0.152 0.000 2.268 132 N HA 0.142 4.883 4.740 0.000 0.000 0.204 132 N C -0.812 174.594 175.510 -0.174 0.000 1.124 132 N CA 0.211 53.170 53.050 -0.151 0.000 0.838 132 N CB 0.577 38.981 38.487 -0.138 0.000 0.994 132 N HN 0.207 nan 8.380 nan 0.000 0.489 133 L N 1.236 122.352 121.223 -0.179 0.000 2.319 133 L HA 0.488 4.828 4.340 0.000 0.000 0.281 133 L C -0.497 176.254 176.870 -0.198 0.000 1.005 133 L CA -0.501 54.222 54.840 -0.195 0.000 0.828 133 L CB 1.724 43.657 42.059 -0.209 0.000 1.227 133 L HN -0.255 nan 8.230 nan 0.000 0.415 134 L N 5.135 126.234 121.223 -0.208 0.000 2.325 134 L HA 0.658 4.998 4.340 0.000 0.000 0.278 134 L C -0.225 176.487 176.870 -0.263 0.000 1.023 134 L CA -0.786 53.920 54.840 -0.223 0.000 0.811 134 L CB 2.025 43.947 42.059 -0.228 0.000 1.249 134 L HN 0.562 nan 8.230 nan 0.000 0.431 135 I N -0.091 120.322 120.570 -0.262 0.000 2.509 135 I HA 0.551 4.721 4.170 0.000 0.000 0.293 135 I C -0.784 175.251 176.117 -0.136 0.000 1.020 135 I CA -0.671 60.465 61.300 -0.274 0.000 1.088 135 I CB 1.917 39.676 38.000 -0.401 0.000 1.267 135 I HN 0.626 nan 8.210 nan 0.000 0.430 136 N N 2.651 121.318 118.700 -0.055 0.000 2.530 136 N HA 0.324 5.064 4.740 0.000 0.000 0.283 136 N C 0.756 176.322 175.510 0.093 0.000 1.238 136 N CA -0.039 53.109 53.050 0.164 0.000 0.971 136 N CB 0.777 39.334 38.487 0.117 0.000 1.195 136 N HN 0.738 nan 8.380 nan 0.000 0.583 137 T N -4.247 110.353 114.554 0.078 0.000 3.088 137 T HA 0.047 4.397 4.350 0.000 0.000 0.259 137 T C 0.960 175.648 174.700 -0.020 0.000 1.122 137 T CA 0.797 62.836 62.100 -0.101 0.000 1.095 137 T CB -0.246 68.469 68.868 -0.256 0.000 0.930 137 T HN 0.592 nan 8.240 nan 0.000 0.508 138 E N 0.704 120.922 120.200 0.029 0.000 2.479 138 E HA 0.362 4.712 4.350 0.000 0.000 0.193 138 E C 1.462 178.082 176.600 0.033 0.000 1.049 138 E CA 0.569 56.985 56.400 0.027 0.000 0.870 138 E CB -0.427 29.294 29.700 0.036 0.000 0.944 138 E HN 0.647 nan 8.360 nan 0.000 0.492 139 G N -0.658 108.171 108.800 0.048 0.000 2.179 139 G HA2 -0.229 3.732 3.960 0.000 0.000 0.220 139 G HA3 -0.229 3.732 3.960 0.000 0.000 0.220 139 G C 0.364 175.365 174.900 0.169 0.000 0.990 139 G CA -0.072 45.090 45.100 0.103 0.000 0.646 139 G HN 0.500 nan 8.290 nan 0.000 0.517 140 A N -0.209 122.655 122.820 0.074 0.000 2.386 140 A HA 0.786 5.106 4.320 0.000 0.000 0.248 140 A C 0.135 177.669 177.584 -0.083 0.000 1.082 140 A CA 0.535 52.584 52.037 0.020 0.000 0.789 140 A CB 0.738 19.725 19.000 -0.022 0.000 1.025 140 A HN 1.511 nan 8.150 nan 0.000 0.490 141 I N 0.273 120.752 120.570 -0.152 0.000 2.686 141 I HA 0.545 4.715 4.170 0.000 0.000 0.295 141 I C -1.118 174.890 176.117 -0.181 0.000 1.114 141 I CA -0.666 60.446 61.300 -0.313 0.000 1.038 141 I CB 1.847 39.463 38.000 -0.640 0.000 1.238 141 I HN 0.681 nan 8.210 nan 0.000 0.420 142 K N 7.853 128.149 120.400 -0.174 0.000 2.468 142 K HA 0.474 4.794 4.320 0.000 0.000 0.252 142 K C -1.304 175.244 176.600 -0.087 0.000 0.932 142 K CA -0.879 55.350 56.287 -0.097 0.000 0.794 142 K CB 2.455 34.910 32.500 -0.074 0.000 1.241 142 K HN 0.549 nan 8.250 nan 0.000 0.428 143 L N 2.012 123.215 121.223 -0.034 0.000 2.525 143 L HA 0.212 4.552 4.340 0.000 0.000 0.278 143 L C 0.437 177.384 176.870 0.129 0.000 1.218 143 L CA 0.239 55.067 54.840 -0.020 0.000 0.878 143 L CB 0.145 42.232 42.059 0.046 0.000 1.127 143 L HN 0.833 nan 8.230 nan 0.000 0.492 144 A N 1.912 124.762 122.820 0.051 0.000 2.524 144 A HA 0.539 4.859 4.320 0.000 0.000 0.289 144 A C -0.609 177.055 177.584 0.133 0.000 1.248 144 A CA -0.460 51.656 52.037 0.133 0.000 0.712 144 A CB 1.138 20.108 19.000 -0.050 0.000 1.312 144 A HN 0.702 nan 8.150 nan 0.000 0.441 145 D N -1.426 119.025 120.400 0.086 0.000 3.508 145 D HA -0.146 4.494 4.640 0.000 0.000 0.232 145 D C -0.599 175.670 176.300 -0.052 0.000 1.131 145 D CA 0.659 54.673 54.000 0.024 0.000 1.040 145 D CB -0.977 39.780 40.800 -0.072 0.000 0.879 145 D HN 0.427 nan 8.370 nan 0.000 0.407 146 F N 0.495 120.427 119.950 -0.029 0.000 2.664 146 F HA 0.285 4.812 4.527 -0.000 0.000 0.301 146 F C 2.309 178.056 175.800 -0.088 0.000 1.126 146 F CA 0.333 58.266 58.000 -0.111 0.000 1.373 146 F CB 0.203 39.214 39.000 0.017 0.000 1.042 146 F HN 0.384 nan 8.300 nan 0.000 0.535 147 G N 0.217 109.026 108.800 0.014 0.000 2.505 147 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 147 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 147 G C 1.535 176.407 174.900 -0.046 0.000 1.145 147 G CA 0.845 45.940 45.100 -0.007 0.000 0.761 147 G HN 0.420 nan 8.290 nan 0.000 0.571 148 L N 0.570 121.704 121.223 -0.149 0.000 2.640 148 L HA 0.464 4.804 4.340 0.000 0.000 0.230 148 L C 1.673 178.475 176.870 -0.113 0.000 1.123 148 L CA -0.348 54.418 54.840 -0.122 0.000 0.900 148 L CB 0.245 42.220 42.059 -0.139 0.000 1.146 148 L HN 0.260 nan 8.230 nan 0.000 0.484 149 A N 1.061 123.804 122.820 -0.129 0.000 2.346 149 A HA 0.570 4.891 4.320 0.000 0.000 0.252 149 A C 0.204 177.813 177.584 0.041 0.000 1.089 149 A CA -0.040 51.963 52.037 -0.056 0.000 0.797 149 A CB 0.377 19.431 19.000 0.091 0.000 1.047 149 A HN 0.426 nan 8.150 nan 0.000 0.494 150 R N -0.556 119.990 120.500 0.076 0.000 2.629 150 R HA 0.615 4.955 4.340 0.000 0.000 0.266 150 R C -0.794 175.547 176.300 0.068 0.000 1.051 150 R CA 0.058 56.179 56.100 0.035 0.000 0.895 150 R CB 0.872 31.133 30.300 -0.065 0.000 1.246 150 R HN 1.239 nan 8.270 nan 0.000 0.459 151 A N 3.166 126.001 122.820 0.026 0.000 2.440 151 A HA 0.512 4.832 4.320 0.000 0.000 0.251 151 A C -0.443 177.137 177.584 -0.007 0.000 1.089 151 A CA -0.217 51.828 52.037 0.014 0.000 0.779 151 A CB -0.338 18.651 19.000 -0.019 0.000 1.022 151 A HN 0.635 nan 8.150 nan 0.000 0.492 152 F N 0.766 120.676 119.950 -0.066 0.000 2.639 152 F HA 0.908 5.435 4.527 0.000 0.000 0.339 152 F C 0.332 176.166 175.800 0.056 0.000 1.071 152 F CA -0.713 57.258 58.000 -0.048 0.000 0.994 152 F CB 1.113 40.108 39.000 -0.009 0.000 1.341 152 F HN 0.705 nan 8.300 nan 0.000 0.498 153 G N -0.221 108.762 108.800 0.305 0.000 2.537 153 G HA2 0.599 4.559 3.960 0.000 0.000 0.308 153 G HA3 0.599 4.559 3.960 0.000 0.000 0.308 153 G C -2.062 172.961 174.900 0.205 0.000 1.237 153 G CA -1.123 44.047 45.100 0.117 0.000 0.968 153 G HN 0.700 nan 8.290 nan 0.000 0.481 154 V N 2.396 122.352 119.914 0.069 0.000 2.357 154 V HA 0.441 4.561 4.120 0.000 0.000 0.284 154 V C -1.419 174.688 176.094 0.021 0.000 1.018 154 V CA -1.222 61.123 62.300 0.075 0.000 0.841 154 V CB 0.842 32.684 31.823 0.032 0.000 0.991 154 V HN 0.780 nan 8.190 nan 0.000 0.437 155 P HA 0.362 nan 4.420 nan 0.000 0.274 155 P C -0.094 177.192 177.300 -0.024 0.000 1.237 155 P CA -0.262 62.827 63.100 -0.018 0.000 0.793 155 P CB 1.211 32.848 31.700 -0.105 0.000 0.977 156 V N -0.028 119.874 119.914 -0.020 0.000 3.139 156 V HA 0.202 4.322 4.120 0.000 0.000 0.307 156 V C 0.751 176.657 176.094 -0.314 0.000 1.095 156 V CA -0.230 62.054 62.300 -0.027 0.000 1.160 156 V CB -0.346 31.451 31.823 -0.043 0.000 1.003 156 V HN 0.827 nan 8.190 nan 0.000 0.489 157 R N 1.696 121.945 120.500 -0.418 0.000 3.024 157 R HA 0.651 4.991 4.340 0.000 0.000 0.224 157 R C -0.279 175.616 176.300 -0.675 0.000 1.490 157 R CA -0.704 55.148 56.100 -0.413 0.000 1.057 157 R CB -0.100 30.100 30.300 -0.167 0.000 1.723 157 R HN 0.606 nan 8.270 nan 0.000 0.520 158 T N 1.094 115.485 114.554 -0.272 0.000 2.870 158 T HA 0.240 4.590 4.350 0.000 0.000 0.300 158 T C -0.886 173.595 174.700 -0.364 0.000 0.989 158 T CA 0.286 62.213 62.100 -0.288 0.000 1.139 158 T CB -0.075 68.736 68.868 -0.095 0.000 0.920 158 T HN 0.241 nan 8.240 nan 0.000 0.537 162 E N 2.630 122.843 120.200 0.022 0.000 1.972 162 E HA 0.302 4.652 4.350 0.000 0.000 0.292 162 E C -0.750 175.799 176.600 -0.085 0.000 1.193 162 E CA -0.052 56.318 56.400 -0.051 0.000 1.228 162 E CB 1.236 30.963 29.700 0.045 0.000 1.167 162 E HN -0.010 nan 8.360 nan 0.000 0.479 163 V N 1.761 121.565 119.914 -0.183 0.000 2.686 163 V HA 0.193 4.313 4.120 0.000 0.000 0.306 163 V C -0.613 175.401 176.094 -0.134 0.000 1.065 163 V CA -0.757 61.461 62.300 -0.136 0.000 0.894 163 V CB 2.101 33.851 31.823 -0.122 0.000 1.004 163 V HN 0.361 nan 8.190 nan 0.000 0.424 164 V N 3.464 123.339 119.914 -0.065 0.000 3.345 164 V HA -0.158 3.962 4.120 0.000 0.000 0.481 164 V C 0.243 176.353 176.094 0.027 0.000 0.682 164 V CA 0.174 62.472 62.300 -0.002 0.000 2.024 164 V CB -1.111 30.724 31.823 0.020 0.000 2.475 164 V HN 1.056 nan 8.190 nan 0.000 0.501 165 T N 6.580 121.174 114.554 0.066 0.000 2.800 165 T HA 0.083 4.433 4.350 0.000 0.000 0.283 165 T C 1.197 175.973 174.700 0.127 0.000 0.999 165 T CA 0.577 62.721 62.100 0.073 0.000 1.176 165 T CB 0.425 69.364 68.868 0.118 0.000 0.973 165 T HN 0.923 nan 8.240 nan 0.000 0.519 166 L N 3.786 125.032 121.223 0.037 0.000 2.058 166 L HA -0.195 4.145 4.340 0.000 0.000 0.226 166 L C 1.916 178.912 176.870 0.209 0.000 1.089 166 L CA 2.143 57.031 54.840 0.081 0.000 0.799 166 L CB -0.762 41.330 42.059 0.055 0.000 0.900 166 L HN 0.792 nan 8.230 nan 0.000 0.442 167 W N -1.372 119.875 121.300 -0.087 0.000 2.364 167 W HA -0.180 4.480 4.660 -0.000 0.000 0.281 167 W C 2.081 178.363 176.519 -0.394 0.000 1.219 167 W CA 1.009 58.163 57.345 -0.319 0.000 1.220 167 W CB -0.975 28.130 29.460 -0.592 0.000 1.127 167 W HN 0.327 nan 8.180 nan 0.000 0.556 168 Y N -1.223 119.300 120.300 0.372 0.000 2.531 168 Y HA 0.257 4.807 4.550 0.000 0.000 0.249 168 Y C 1.280 177.416 175.900 0.393 0.000 1.168 168 Y CA -0.691 57.622 58.100 0.356 0.000 1.226 168 Y CB -0.388 38.209 38.460 0.228 0.000 1.177 168 Y HN -0.344 nan 8.280 nan 0.000 0.527 169 R N 1.834 122.523 120.500 0.315 0.000 2.438 169 R HA 0.538 4.878 4.340 0.000 0.000 0.287 169 R C 0.083 176.287 176.300 -0.160 0.000 1.077 169 R CA -0.111 56.044 56.100 0.091 0.000 1.034 169 R CB 0.481 30.776 30.300 -0.008 0.000 0.993 169 R HN 0.200 nan 8.270 nan 0.000 0.459 170 A N 5.843 128.422 122.820 -0.401 0.000 2.351 170 A HA 0.294 4.614 4.320 0.000 0.000 0.257 170 A C -1.677 175.478 177.584 -0.714 0.000 1.087 170 A CA -1.491 49.934 52.037 -1.021 0.000 0.798 170 A CB 0.332 19.037 19.000 -0.491 0.000 1.033 170 A HN 0.750 nan 8.150 nan 0.000 0.488 171 P HA -0.189 nan 4.420 nan 0.000 0.218 171 P C 1.069 178.453 177.300 0.139 0.000 1.149 171 P CA 1.465 64.442 63.100 -0.205 0.000 0.817 171 P CB 0.037 31.766 31.700 0.049 0.000 0.785 172 E N 0.617 120.926 120.200 0.182 0.000 2.160 172 E HA -0.162 4.188 4.350 0.000 0.000 0.195 172 E C 2.010 178.730 176.600 0.200 0.000 0.991 172 E CA 1.104 57.717 56.400 0.355 0.000 0.810 172 E CB -1.202 28.718 29.700 0.368 0.000 0.742 172 E HN 0.307 nan 8.360 nan 0.000 0.466 173 I N 0.885 121.480 120.570 0.042 0.000 2.277 173 I HA -0.197 3.973 4.170 0.000 0.000 0.243 173 I C 2.627 178.805 176.117 0.100 0.000 1.094 173 I CA 0.603 61.911 61.300 0.013 0.000 1.393 173 I CB -0.234 37.626 38.000 -0.234 0.000 1.078 173 I HN -0.027 nan 8.210 nan 0.000 0.417 174 L N 0.268 121.500 121.223 0.015 0.000 2.081 174 L HA -0.216 4.124 4.340 0.000 0.000 0.212 174 L C 2.117 179.068 176.870 0.135 0.000 1.080 174 L CA 1.399 56.268 54.840 0.048 0.000 0.754 174 L CB -0.617 41.411 42.059 -0.052 0.000 0.893 174 L HN 0.263 nan 8.230 nan 0.000 0.433 175 L N -0.282 121.044 121.223 0.171 0.000 2.599 175 L HA 0.174 4.514 4.340 0.000 0.000 0.230 175 L C 1.363 178.316 176.870 0.139 0.000 1.141 175 L CA 0.462 55.414 54.840 0.186 0.000 0.877 175 L CB -0.465 41.711 42.059 0.195 0.000 1.009 175 L HN 0.474 nan 8.230 nan 0.000 0.447 176 G N -0.334 108.572 108.800 0.177 0.000 2.132 176 G HA2 -0.313 3.647 3.960 0.000 0.000 0.234 176 G HA3 -0.313 3.647 3.960 0.000 0.000 0.234 176 G C 0.370 175.314 174.900 0.073 0.000 0.989 176 G CA 0.008 45.166 45.100 0.096 0.000 0.676 176 G HN 0.385 nan 8.290 nan 0.000 0.522 177 C N 0.375 119.763 119.300 0.145 0.000 2.611 177 C HA 0.403 4.863 4.460 0.000 0.000 0.416 177 C C 2.160 177.203 174.990 0.088 0.000 1.366 177 C CA 0.946 60.032 59.018 0.112 0.000 1.761 177 C CB 0.287 28.151 27.740 0.207 0.000 2.619 177 C HN 0.571 nan 8.230 nan 0.000 0.606 178 K N 2.307 122.643 120.400 -0.108 0.000 2.365 178 K HA 0.026 4.346 4.320 0.000 0.000 0.199 178 K C -0.594 175.851 176.600 -0.258 0.000 1.045 178 K CA 1.040 57.161 56.287 -0.276 0.000 0.962 178 K CB 0.057 32.205 32.500 -0.586 0.000 0.759 178 K HN 0.759 nan 8.250 nan 0.000 0.469 179 Y N 0.316 120.611 120.300 -0.009 0.000 2.326 179 Y HA 0.233 4.783 4.550 0.000 0.000 0.329 179 Y C -0.732 175.184 175.900 0.027 0.000 0.973 179 Y CA -1.831 56.209 58.100 -0.099 0.000 1.162 179 Y CB 0.938 39.360 38.460 -0.064 0.000 1.147 179 Y HN -0.036 nan 8.280 nan 0.000 0.456 180 Y N -0.476 119.930 120.300 0.177 0.000 2.581 180 Y HA 0.884 5.434 4.550 0.000 0.000 0.345 180 Y C -0.433 175.507 175.900 0.067 0.000 1.036 180 Y CA -1.314 56.860 58.100 0.124 0.000 1.042 180 Y CB 1.784 40.315 38.460 0.118 0.000 1.289 180 Y HN 0.414 nan 8.280 nan 0.000 0.471 181 S N -0.558 115.264 115.700 0.204 0.000 3.255 181 S HA 0.306 4.776 4.470 0.000 0.000 0.305 181 S C 1.100 175.614 174.600 -0.143 0.000 1.067 181 S CA -0.015 58.148 58.200 -0.062 0.000 0.966 181 S CB 0.463 63.590 63.200 -0.123 0.000 1.366 181 S HN 1.057 nan 8.310 nan 0.000 0.717 182 T N 0.736 115.038 114.554 -0.420 0.000 2.778 182 T HA -0.087 4.263 4.350 0.000 0.000 0.269 182 T C 1.809 176.392 174.700 -0.194 0.000 1.050 182 T CA 1.719 63.463 62.100 -0.594 0.000 1.137 182 T CB -1.065 67.281 68.868 -0.870 0.000 0.860 182 T HN 0.732 nan 8.240 nan 0.000 0.468 183 A N 1.899 124.685 122.820 -0.056 0.000 2.024 183 A HA 0.031 4.351 4.320 0.000 0.000 0.220 183 A C 2.751 180.418 177.584 0.138 0.000 1.164 183 A CA 1.891 53.965 52.037 0.062 0.000 0.643 183 A CB -1.211 17.828 19.000 0.066 0.000 0.806 183 A HN 0.911 nan 8.150 nan 0.000 0.451 184 V N -1.430 118.550 119.914 0.110 0.000 2.332 184 V HA -0.257 3.864 4.120 0.000 0.000 0.248 184 V C 1.740 177.956 176.094 0.204 0.000 1.055 184 V CA 2.650 65.024 62.300 0.124 0.000 1.038 184 V CB -0.853 30.964 31.823 -0.010 0.000 0.651 184 V HN 0.445 nan 8.190 nan 0.000 0.450 185 D N 0.413 120.936 120.400 0.205 0.000 2.144 185 D HA -0.054 4.586 4.640 0.000 0.000 0.200 185 D C 2.273 178.701 176.300 0.213 0.000 0.978 185 D CA 1.522 55.655 54.000 0.221 0.000 0.833 185 D CB -0.162 40.822 40.800 0.306 0.000 0.961 185 D HN 0.432 nan 8.370 nan 0.000 0.470 186 I N 0.634 121.348 120.570 0.241 0.000 2.208 186 I HA -0.242 3.929 4.170 0.000 0.000 0.245 186 I C 2.381 178.618 176.117 0.202 0.000 1.097 186 I CA 0.821 62.239 61.300 0.197 0.000 1.363 186 I CB -0.900 37.209 38.000 0.183 0.000 1.051 186 I HN 0.298 nan 8.210 nan 0.000 0.413 187 W N 1.933 123.291 121.300 0.097 0.000 2.325 187 W HA -0.241 4.419 4.660 0.000 0.000 0.299 187 W C 2.481 179.091 176.519 0.152 0.000 1.215 187 W CA 1.823 59.234 57.345 0.111 0.000 1.244 187 W CB -0.237 29.276 29.460 0.088 0.000 1.140 187 W HN 0.106 nan 8.180 nan 0.000 0.523 188 S N 1.121 117.006 115.700 0.309 0.000 2.368 188 S HA -0.137 4.333 4.470 0.000 0.000 0.224 188 S C 1.942 176.613 174.600 0.120 0.000 1.029 188 S CA 1.517 59.871 58.200 0.257 0.000 0.988 188 S CB -0.622 62.697 63.200 0.198 0.000 0.838 188 S HN 0.245 nan 8.310 nan 0.000 0.462 189 L N 1.100 122.364 121.223 0.068 0.000 2.141 189 L HA -0.012 4.328 4.340 0.000 0.000 0.209 189 L C 2.751 179.663 176.870 0.069 0.000 1.094 189 L CA 1.065 55.930 54.840 0.042 0.000 0.763 189 L CB -1.330 40.742 42.059 0.021 0.000 0.908 189 L HN 0.391 nan 8.230 nan 0.000 0.437 190 G N -0.125 108.687 108.800 0.019 0.000 2.459 190 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 190 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 190 G C 1.639 176.505 174.900 -0.056 0.000 1.183 190 G CA 1.073 46.166 45.100 -0.012 0.000 0.776 190 G HN 0.396 nan 8.290 nan 0.000 0.552 191 C N 0.284 119.504 119.300 -0.133 0.000 2.398 191 C HA -0.048 4.412 4.460 0.000 0.000 0.276 191 C C 2.859 177.895 174.990 0.075 0.000 1.222 191 C CA 0.734 59.709 59.018 -0.071 0.000 1.746 191 C CB -1.061 26.744 27.740 0.109 0.000 2.039 191 C HN 0.481 nan 8.230 nan 0.000 0.470 192 I N -0.222 120.448 120.570 0.166 0.000 2.315 192 I HA -0.178 3.992 4.170 0.000 0.000 0.248 192 I C 2.406 178.638 176.117 0.192 0.000 1.117 192 I CA 1.203 62.600 61.300 0.163 0.000 1.404 192 I CB -0.497 37.539 38.000 0.060 0.000 1.071 192 I HN 0.245 nan 8.210 nan 0.000 0.419 193 F N 2.150 122.094 119.950 -0.010 0.000 2.065 193 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 193 F C 2.487 178.254 175.800 -0.055 0.000 1.112 193 F CA 1.506 59.493 58.000 -0.022 0.000 1.212 193 F CB -0.995 37.961 39.000 -0.074 0.000 0.975 193 F HN 0.064 nan 8.300 nan 0.000 0.476 194 A N -0.163 122.567 122.820 -0.150 0.000 1.908 194 A HA -0.274 4.046 4.320 0.000 0.000 0.218 194 A C 2.267 179.739 177.584 -0.187 0.000 1.181 194 A CA 1.881 53.714 52.037 -0.340 0.000 0.627 194 A CB -1.109 17.654 19.000 -0.395 0.000 0.818 194 A HN 0.578 nan 8.150 nan 0.000 0.445 195 E N -0.842 119.314 120.200 -0.073 0.000 2.150 195 E HA -0.157 4.193 4.350 0.000 0.000 0.193 195 E C 1.998 178.621 176.600 0.039 0.000 0.985 195 E CA 1.152 57.543 56.400 -0.016 0.000 0.814 195 E CB -0.192 29.555 29.700 0.079 0.000 0.752 195 E HN 0.656 nan 8.360 nan 0.000 0.466 196 M N -0.171 119.494 119.600 0.108 0.000 2.229 196 M HA -0.146 4.334 4.480 0.000 0.000 0.264 196 M C 2.095 178.455 176.300 0.099 0.000 1.063 196 M CA 0.864 56.258 55.300 0.157 0.000 1.114 196 M CB 0.150 32.912 32.600 0.269 0.000 1.387 196 M HN 0.093 nan 8.290 nan 0.000 0.420 197 V N -0.093 119.840 119.914 0.031 0.000 2.229 197 V HA -0.243 3.877 4.120 0.000 0.000 0.243 197 V C 2.527 178.593 176.094 -0.048 0.000 1.042 197 V CA 2.416 64.702 62.300 -0.023 0.000 1.000 197 V CB -1.373 30.370 31.823 -0.132 0.000 0.637 197 V HN 0.598 nan 8.190 nan 0.000 0.446 198 T N -2.728 111.771 114.554 -0.091 0.000 3.085 198 T HA -0.068 4.283 4.350 0.000 0.000 0.263 198 T C 1.265 175.923 174.700 -0.070 0.000 1.127 198 T CA 0.636 62.678 62.100 -0.097 0.000 1.103 198 T CB -0.313 68.468 68.868 -0.144 0.000 0.921 198 T HN 0.469 nan 8.240 nan 0.000 0.510 199 R N 0.469 120.944 120.500 -0.042 0.000 4.000 199 R HA -0.173 4.167 4.340 0.000 0.000 0.362 199 R C -0.372 175.908 176.300 -0.033 0.000 1.183 199 R CA 1.261 57.347 56.100 -0.023 0.000 1.011 199 R CB -1.497 28.786 30.300 -0.028 0.000 1.501 199 R HN 0.720 nan 8.270 nan 0.000 0.553 200 R N -0.883 119.574 120.500 -0.072 0.000 2.867 200 R HA 0.775 5.115 4.340 0.000 0.000 0.268 200 R C -0.623 175.580 176.300 -0.161 0.000 1.014 200 R CA -0.490 55.550 56.100 -0.100 0.000 0.946 200 R CB 1.147 31.369 30.300 -0.129 0.000 1.208 200 R HN 0.053 nan 8.270 nan 0.000 0.477 201 A N 1.442 124.126 122.820 -0.227 0.000 2.498 201 A HA 0.107 4.427 4.320 0.000 0.000 0.239 201 A C 0.752 178.062 177.584 -0.457 0.000 1.068 201 A CA -0.459 51.373 52.037 -0.341 0.000 0.766 201 A CB 0.195 18.794 19.000 -0.669 0.000 1.003 201 A HN 0.747 nan 8.150 nan 0.000 0.497 202 L N 1.800 122.708 121.223 -0.526 0.000 2.023 202 L HA 0.152 4.492 4.340 0.000 0.000 0.205 202 L C 0.266 176.572 176.870 -0.939 0.000 1.073 202 L CA 1.880 56.230 54.840 -0.818 0.000 0.745 202 L CB -0.381 41.057 42.059 -1.036 0.000 0.900 202 L HN 0.616 nan 8.230 nan 0.000 0.435 203 F N 1.216 120.945 119.950 -0.369 0.000 2.449 203 F HA 0.399 4.926 4.527 0.000 0.000 0.344 203 F C -2.069 173.356 175.800 -0.625 0.000 1.180 203 F CA -2.836 54.945 58.000 -0.365 0.000 1.209 203 F CB 0.079 38.977 39.000 -0.169 0.000 1.440 203 F HN 0.048 nan 8.300 nan 0.000 0.526 204 P HA 0.183 nan 4.420 nan 0.000 0.231 204 P C 0.568 177.534 177.300 -0.557 0.000 1.811 204 P CA 0.262 62.444 63.100 -1.531 0.000 1.051 204 P CB 0.538 31.442 31.700 -1.326 0.000 1.951 205 G N 1.191 109.884 108.800 -0.179 0.000 2.580 205 G HA2 0.180 4.140 3.960 0.000 0.000 0.278 205 G HA3 0.180 4.140 3.960 0.000 0.000 0.278 205 G C 0.241 175.278 174.900 0.228 0.000 1.212 205 G CA -0.344 44.782 45.100 0.045 0.000 0.939 205 G HN 0.142 nan 8.290 nan 0.000 0.513 206 D N -1.482 118.984 120.400 0.111 0.000 2.455 206 D HA 0.120 4.760 4.640 0.000 0.000 0.228 206 D C 1.294 177.621 176.300 0.044 0.000 1.070 206 D CA 0.780 54.841 54.000 0.102 0.000 0.881 206 D CB 0.728 41.568 40.800 0.066 0.000 1.087 206 D HN 0.449 nan 8.370 nan 0.000 0.498 207 S N -0.854 114.848 115.700 0.002 0.000 2.697 207 S HA 0.353 4.823 4.470 0.000 0.000 0.289 207 S C 0.819 175.379 174.600 -0.067 0.000 1.149 207 S CA -0.699 57.483 58.200 -0.030 0.000 0.850 207 S CB 2.594 65.765 63.200 -0.048 0.000 1.151 207 S HN -0.195 nan 8.310 nan 0.000 0.491 208 E N -0.106 120.050 120.200 -0.073 0.000 2.070 208 E HA -0.163 4.187 4.350 0.000 0.000 0.197 208 E C 1.621 178.098 176.600 -0.205 0.000 1.004 208 E CA 1.627 57.967 56.400 -0.100 0.000 0.805 208 E CB -0.284 29.382 29.700 -0.057 0.000 0.744 208 E HN 0.605 nan 8.360 nan 0.000 0.451 209 I N 0.985 121.396 120.570 -0.265 0.000 2.439 209 I HA -0.201 3.969 4.170 0.000 0.000 0.251 209 I C 1.868 177.603 176.117 -0.636 0.000 1.139 209 I CA 1.104 62.087 61.300 -0.529 0.000 1.438 209 I CB 0.048 37.717 38.000 -0.552 0.000 1.085 209 I HN 0.014 nan 8.210 nan 0.000 0.427 210 D N -0.021 120.175 120.400 -0.341 0.000 2.104 210 D HA -0.297 4.343 4.640 0.000 0.000 0.194 210 D C 2.131 178.309 176.300 -0.204 0.000 0.994 210 D CA 1.499 55.373 54.000 -0.210 0.000 0.830 210 D CB -0.065 40.681 40.800 -0.091 0.000 0.959 210 D HN 0.366 nan 8.370 nan 0.000 0.452 211 Q N -0.233 119.449 119.800 -0.197 0.000 2.119 211 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 211 Q C 2.301 178.117 176.000 -0.307 0.000 0.972 211 Q CA 1.065 56.765 55.803 -0.172 0.000 0.847 211 Q CB -0.377 28.308 28.738 -0.088 0.000 0.903 211 Q HN 0.395 nan 8.270 nan 0.000 0.433 212 L N -0.757 120.206 121.223 -0.433 0.000 1.994 212 L HA -0.160 4.180 4.340 0.000 0.000 0.208 212 L C 1.985 178.395 176.870 -0.766 0.000 1.071 212 L CA 1.044 55.472 54.840 -0.687 0.000 0.745 212 L CB -0.418 41.124 42.059 -0.863 0.000 0.892 212 L HN 0.291 nan 8.230 nan 0.000 0.431 213 F N 0.015 119.567 119.950 -0.663 0.000 2.325 213 F HA -0.107 4.420 4.527 0.000 0.000 0.299 213 F C 2.656 178.162 175.800 -0.491 0.000 1.090 213 F CA 0.864 58.583 58.000 -0.469 0.000 1.392 213 F CB -0.895 38.022 39.000 -0.139 0.000 1.053 213 F HN 0.001 nan 8.300 nan 0.000 0.521 214 R N 0.234 120.619 120.500 -0.191 0.000 2.066 214 R HA -0.122 4.218 4.340 0.000 0.000 0.232 214 R C 2.320 178.487 176.300 -0.221 0.000 1.131 214 R CA 1.439 57.433 56.100 -0.177 0.000 0.955 214 R CB -0.476 29.788 30.300 -0.060 0.000 0.851 214 R HN 0.201 nan 8.270 nan 0.000 0.432 215 I N 0.200 120.476 120.570 -0.490 0.000 2.099 215 I HA -0.322 3.848 4.170 0.000 0.000 0.239 215 I C 1.907 178.050 176.117 0.044 0.000 1.066 215 I CA 1.324 62.245 61.300 -0.632 0.000 1.324 215 I CB -0.434 37.246 38.000 -0.534 0.000 1.037 215 I HN 0.084 nan 8.210 nan 0.000 0.401 216 F N 1.147 121.102 119.950 0.008 0.000 2.120 216 F HA -0.214 4.313 4.527 0.000 0.000 0.300 216 F C 2.661 178.424 175.800 -0.062 0.000 1.095 216 F CA 1.323 59.408 58.000 0.142 0.000 1.249 216 F CB -1.342 37.840 39.000 0.304 0.000 0.995 216 F HN 0.036 nan 8.300 nan 0.000 0.480 217 R N -0.816 119.507 120.500 -0.296 0.000 2.189 217 R HA -0.083 4.257 4.340 0.000 0.000 0.223 217 R C 1.928 178.106 176.300 -0.202 0.000 1.092 217 R CA 1.529 57.251 56.100 -0.630 0.000 0.989 217 R CB -0.273 29.476 30.300 -0.918 0.000 0.876 217 R HN 0.227 nan 8.270 nan 0.000 0.457 218 T N -0.132 114.411 114.554 -0.018 0.000 3.021 218 T HA 0.129 4.479 4.350 0.000 0.000 0.245 218 T C 1.416 176.172 174.700 0.094 0.000 1.028 218 T CA 0.517 62.637 62.100 0.034 0.000 1.139 218 T CB 0.294 69.264 68.868 0.169 0.000 0.884 218 T HN 0.089 nan 8.240 nan 0.000 0.457 219 L N 0.491 121.839 121.223 0.208 0.000 2.616 219 L HA 0.417 4.757 4.340 0.000 0.000 0.229 219 L C 1.044 178.138 176.870 0.374 0.000 1.110 219 L CA -0.275 54.732 54.840 0.279 0.000 0.884 219 L CB -0.123 42.063 42.059 0.211 0.000 1.115 219 L HN 0.399 nan 8.230 nan 0.000 0.481 220 G N 0.498 109.501 108.800 0.339 0.000 2.777 220 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 220 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 220 G C -0.227 174.830 174.900 0.261 0.000 1.177 220 G CA -0.748 44.534 45.100 0.303 0.000 0.775 220 G HN -0.042 nan 8.290 nan 0.000 0.613 221 T N 4.787 119.411 114.554 0.116 0.000 2.888 221 T HA 0.468 4.818 4.350 0.000 0.000 0.301 221 T C -1.396 173.105 174.700 -0.331 0.000 1.001 221 T CA 0.317 62.215 62.100 -0.335 0.000 1.147 221 T CB 1.138 69.852 68.868 -0.257 0.000 0.931 221 T HN 0.654 nan 8.240 nan 0.000 0.541 222 P HA 0.367 nan 4.420 nan 0.000 0.284 222 P C -1.044 176.149 177.300 -0.178 0.000 1.253 222 P CA -0.625 62.238 63.100 -0.394 0.000 0.800 222 P CB 0.905 32.244 31.700 -0.602 0.000 0.961 223 D N 0.006 120.356 120.400 -0.084 0.000 2.525 223 D HA 0.187 4.827 4.640 0.000 0.000 0.249 223 D C 0.951 177.219 176.300 -0.054 0.000 1.072 223 D CA -0.706 53.250 54.000 -0.072 0.000 1.067 223 D CB 0.391 41.171 40.800 -0.033 0.000 1.282 223 D HN 0.133 nan 8.370 nan 0.000 0.587 224 E N -0.343 119.807 120.200 -0.084 0.000 2.209 224 E HA -0.101 4.249 4.350 0.000 0.000 0.196 224 E C 2.014 178.626 176.600 0.021 0.000 0.993 224 E CA 0.697 57.064 56.400 -0.055 0.000 0.819 224 E CB -0.228 29.427 29.700 -0.075 0.000 0.745 224 E HN 0.408 nan 8.360 nan 0.000 0.477 225 V N 0.717 120.649 119.914 0.029 0.000 2.229 225 V HA -0.197 3.923 4.120 0.000 0.000 0.243 225 V C 2.464 178.621 176.094 0.105 0.000 1.042 225 V CA 1.633 63.968 62.300 0.058 0.000 1.000 225 V CB -0.988 30.864 31.823 0.049 0.000 0.637 225 V HN 0.102 nan 8.190 nan 0.000 0.446 226 V N -1.505 118.481 119.914 0.120 0.000 2.407 226 V HA -0.158 3.962 4.120 0.000 0.000 0.248 226 V C 0.714 176.982 176.094 0.290 0.000 1.055 226 V CA 1.684 64.092 62.300 0.180 0.000 1.049 226 V CB 0.078 32.004 31.823 0.172 0.000 0.662 226 V HN 0.773 nan 8.190 nan 0.000 0.455 227 W N 1.813 123.126 121.300 0.022 0.000 2.330 227 W HA 0.479 5.139 4.660 0.000 0.000 0.286 227 W C -3.097 173.416 176.519 -0.009 0.000 1.019 227 W CA -3.439 53.928 57.345 0.037 0.000 1.485 227 W CB 0.366 29.828 29.460 0.002 0.000 1.457 227 W HN 0.121 nan 8.180 nan 0.000 0.359 228 P HA 0.182 nan 4.420 nan 0.000 0.265 228 P C 0.909 178.232 177.300 0.039 0.000 1.187 228 P CA 2.635 65.805 63.100 0.116 0.000 0.766 228 P CB 0.752 32.528 31.700 0.126 0.000 0.820 229 G N 1.184 109.923 108.800 -0.103 0.000 2.184 229 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 229 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 229 G C 0.944 175.576 174.900 -0.447 0.000 0.975 229 G CA 0.411 45.392 45.100 -0.199 0.000 0.642 229 G HN 0.380 nan 8.290 nan 0.000 0.536 230 V N 1.262 120.764 119.914 -0.687 0.000 2.295 230 V HA -0.185 3.935 4.120 0.000 0.000 0.246 230 V C 3.139 178.715 176.094 -0.863 0.000 1.049 230 V CA 3.221 64.919 62.300 -1.002 0.000 1.024 230 V CB -1.530 29.736 31.823 -0.927 0.000 0.648 230 V HN 0.920 nan 8.190 nan 0.000 0.447 231 T N -2.676 111.342 114.554 -0.893 0.000 3.007 231 T HA -0.102 4.248 4.350 0.000 0.000 0.270 231 T C 1.549 175.932 174.700 -0.529 0.000 1.107 231 T CA 1.469 62.905 62.100 -1.108 0.000 1.118 231 T CB -0.348 68.084 68.868 -0.727 0.000 0.889 231 T HN 0.362 nan 8.240 nan 0.000 0.506 232 S N 1.075 116.555 115.700 -0.368 0.000 2.679 232 S HA 0.418 4.888 4.470 0.000 0.000 0.233 232 S C 0.339 174.841 174.600 -0.164 0.000 0.951 232 S CA -0.342 57.735 58.200 -0.206 0.000 0.973 232 S CB -0.462 62.644 63.200 -0.156 0.000 0.778 232 S HN 0.543 nan 8.310 nan 0.000 0.477 233 M N 1.647 121.139 119.600 -0.180 0.000 2.277 233 M HA 0.279 4.759 4.480 0.000 0.000 0.350 233 M C -1.738 174.548 176.300 -0.023 0.000 1.180 233 M CA -2.367 52.870 55.300 -0.105 0.000 1.103 233 M CB 0.822 33.339 32.600 -0.139 0.000 1.577 233 M HN -0.156 nan 8.290 nan 0.000 0.459 234 P HA -0.177 nan 4.420 nan 0.000 0.216 234 P C 0.056 177.358 177.300 0.003 0.000 1.154 234 P CA 1.548 64.631 63.100 -0.027 0.000 0.865 234 P CB 0.170 31.839 31.700 -0.051 0.000 0.789 235 D N -3.542 116.886 120.400 0.046 0.000 2.368 235 D HA 0.061 4.701 4.640 0.000 0.000 0.218 235 D C 0.017 176.412 176.300 0.158 0.000 1.112 235 D CA -0.270 53.780 54.000 0.083 0.000 0.834 235 D CB -0.656 40.202 40.800 0.097 0.000 0.953 235 D HN 0.208 nan 8.370 nan 0.000 0.505 236 Y N 1.465 121.747 120.300 -0.030 0.000 2.309 236 Y HA 0.316 4.866 4.550 0.000 0.000 0.327 236 Y C -0.231 175.378 175.900 -0.486 0.000 1.172 236 Y CA -0.252 57.744 58.100 -0.172 0.000 1.280 236 Y CB 0.576 38.943 38.460 -0.154 0.000 1.234 236 Y HN -0.359 nan 8.280 nan 0.000 0.512 237 K N 7.895 127.151 120.400 -1.907 0.000 2.426 237 K HA 0.269 4.589 4.320 0.000 0.000 0.254 237 K C -2.127 173.637 176.600 -1.394 0.000 0.936 237 K CA -1.967 53.563 56.287 -1.261 0.000 0.801 237 K CB 1.951 33.939 32.500 -0.853 0.000 1.139 237 K HN 0.386 nan 8.250 nan 0.000 0.424 238 P HA -0.194 nan 4.420 nan 0.000 0.223 238 P C 0.665 177.809 177.300 -0.260 0.000 1.144 238 P CA 1.175 64.095 63.100 -0.300 0.000 0.783 238 P CB 0.170 31.816 31.700 -0.090 0.000 0.771 239 S N -2.355 113.186 115.700 -0.265 0.000 2.603 239 S HA 0.020 4.491 4.470 0.000 0.000 0.220 239 S C 0.656 175.242 174.600 -0.023 0.000 0.967 239 S CA -0.489 57.635 58.200 -0.127 0.000 0.920 239 S CB -1.068 62.088 63.200 -0.073 0.000 0.773 239 S HN -0.185 nan 8.310 nan 0.000 0.529 240 F N 3.669 123.521 119.950 -0.164 0.000 2.623 240 F HA 0.266 4.793 4.527 0.000 0.000 0.386 240 F C -2.151 173.467 175.800 -0.303 0.000 1.068 240 F CA -2.482 55.453 58.000 -0.108 0.000 1.265 240 F CB -0.739 38.258 39.000 -0.004 0.000 1.026 240 F HN 0.072 nan 8.300 nan 0.000 0.568 241 P HA 0.004 nan 4.420 nan 0.000 0.268 241 P C -0.625 176.235 177.300 -0.733 0.000 1.204 241 P CA -0.020 62.585 63.100 -0.826 0.000 0.768 241 P CB 0.457 31.142 31.700 -1.692 0.000 0.842 242 K N 3.441 123.517 120.400 -0.541 0.000 2.268 242 K HA 0.272 4.592 4.320 0.000 0.000 0.276 242 K C -0.554 175.910 176.600 -0.228 0.000 1.080 242 K CA 0.057 56.180 56.287 -0.273 0.000 0.910 242 K CB 0.554 32.960 32.500 -0.156 0.000 1.163 242 K HN 0.537 nan 8.250 nan 0.000 0.465 243 W N 1.043 122.325 121.300 -0.030 0.000 2.520 243 W HA 0.414 5.074 4.660 0.000 0.000 0.323 243 W C 0.333 176.864 176.519 0.019 0.000 1.062 243 W CA -1.235 56.110 57.345 0.001 0.000 1.215 243 W CB 1.553 31.029 29.460 0.027 0.000 1.340 243 W HN 0.474 nan 8.180 nan 0.000 0.516 244 A N 3.738 126.710 122.820 0.254 0.000 2.540 244 A HA 0.120 4.440 4.320 0.000 0.000 0.239 244 A C 0.578 178.271 177.584 0.181 0.000 1.061 244 A CA -0.064 52.074 52.037 0.168 0.000 0.758 244 A CB 0.087 19.164 19.000 0.128 0.000 0.991 244 A HN 0.691 nan 8.150 nan 0.000 0.502 245 R N 1.827 122.424 120.500 0.161 0.000 2.537 245 R HA 0.114 4.455 4.340 0.000 0.000 0.280 245 R C 0.095 176.471 176.300 0.128 0.000 1.058 245 R CA 0.098 56.298 56.100 0.167 0.000 1.057 245 R CB 0.340 30.747 30.300 0.177 0.000 0.973 245 R HN 0.855 nan 8.270 nan 0.000 0.438 246 Q N 2.579 122.441 119.800 0.104 0.000 2.230 246 Q HA 0.173 4.514 4.340 0.000 0.000 0.253 246 Q C -0.837 175.242 176.000 0.133 0.000 0.919 246 Q CA -0.823 55.023 55.803 0.072 0.000 0.908 246 Q CB 1.200 29.942 28.738 0.007 0.000 1.245 246 Q HN 0.673 nan 8.270 nan 0.000 0.437 247 D N 0.894 121.390 120.400 0.160 0.000 3.187 247 D HA -0.176 4.464 4.640 0.000 0.000 0.244 247 D C -0.715 175.642 176.300 0.094 0.000 1.114 247 D CA 0.224 54.291 54.000 0.110 0.000 0.920 247 D CB -0.914 39.917 40.800 0.052 0.000 0.970 247 D HN 0.700 nan 8.370 nan 0.000 0.418 248 F N 0.857 120.784 119.950 -0.038 0.000 2.269 248 F HA -0.170 4.357 4.527 0.000 0.000 0.301 248 F C 2.659 178.412 175.800 -0.079 0.000 1.082 248 F CA 1.621 59.581 58.000 -0.067 0.000 1.360 248 F CB -0.380 38.576 39.000 -0.073 0.000 1.041 248 F HN 0.387 nan 8.300 nan 0.000 0.512 249 S N -0.886 114.865 115.700 0.084 0.000 2.500 249 S HA -0.175 4.295 4.470 0.000 0.000 0.239 249 S C 1.662 176.234 174.600 -0.048 0.000 0.989 249 S CA 1.074 59.283 58.200 0.015 0.000 0.951 249 S CB -0.402 62.810 63.200 0.020 0.000 0.759 249 S HN 0.462 nan 8.310 nan 0.000 0.523 250 K N 0.008 120.359 120.400 -0.081 0.000 2.399 250 K HA 0.291 4.611 4.320 0.000 0.000 0.196 250 K C 1.690 178.177 176.600 -0.189 0.000 1.103 250 K CA 0.436 56.655 56.287 -0.113 0.000 0.986 250 K CB 0.204 32.658 32.500 -0.076 0.000 0.952 250 K HN 0.195 nan 8.250 nan 0.000 0.541 251 V N 1.252 120.991 119.914 -0.292 0.000 2.287 251 V HA -0.142 3.978 4.120 0.000 0.000 0.248 251 V C 1.083 176.961 176.094 -0.360 0.000 1.053 251 V CA 1.318 63.373 62.300 -0.408 0.000 1.027 251 V CB -0.111 31.270 31.823 -0.737 0.000 0.646 251 V HN -0.005 nan 8.190 nan 0.000 0.447 252 V N 0.205 119.931 119.914 -0.313 0.000 2.554 252 V HA 0.245 4.365 4.120 0.000 0.000 0.258 252 V C -1.798 174.188 176.094 -0.180 0.000 0.919 252 V CA -0.753 61.387 62.300 -0.267 0.000 0.910 252 V CB 0.865 32.482 31.823 -0.344 0.000 1.100 252 V HN 0.313 nan 8.190 nan 0.000 0.491 253 P HA -0.120 nan 4.420 nan 0.000 0.217 253 P C -1.243 176.015 177.300 -0.071 0.000 1.151 253 P CA 1.705 64.749 63.100 -0.093 0.000 0.849 253 P CB -0.661 30.988 31.700 -0.085 0.000 0.787 254 P HA -0.016 nan 4.420 nan 0.000 0.230 254 P C 0.181 177.465 177.300 -0.027 0.000 1.158 254 P CA 0.397 63.470 63.100 -0.045 0.000 0.769 254 P CB -0.158 31.517 31.700 -0.043 0.000 0.807 255 L N 2.023 123.214 121.223 -0.053 0.000 2.453 255 L HA 0.066 4.406 4.340 0.000 0.000 0.272 255 L C 0.977 177.856 176.870 0.015 0.000 1.182 255 L CA 0.093 54.918 54.840 -0.026 0.000 0.858 255 L CB -0.259 41.729 42.059 -0.118 0.000 1.120 255 L HN 0.066 nan 8.230 nan 0.000 0.474 256 D N 2.525 122.965 120.400 0.067 0.000 2.414 256 D HA -0.022 4.618 4.640 0.000 0.000 0.259 256 D C 0.676 177.019 176.300 0.072 0.000 1.269 256 D CA -0.460 53.582 54.000 0.070 0.000 1.028 256 D CB 0.452 41.308 40.800 0.094 0.000 1.093 256 D HN 0.629 nan 8.370 nan 0.000 0.545 257 E N -0.446 119.796 120.200 0.069 0.000 2.058 257 E HA -0.226 4.124 4.350 0.000 0.000 0.194 257 E C 1.183 177.843 176.600 0.100 0.000 0.997 257 E CA 1.488 57.929 56.400 0.068 0.000 0.801 257 E CB 0.098 29.833 29.700 0.058 0.000 0.746 257 E HN 0.342 nan 8.360 nan 0.000 0.450 258 D N -0.563 119.933 120.400 0.160 0.000 2.097 258 D HA -0.105 4.535 4.640 0.000 0.000 0.197 258 D C 1.858 178.243 176.300 0.142 0.000 0.984 258 D CA 1.213 55.366 54.000 0.255 0.000 0.826 258 D CB -0.788 40.205 40.800 0.321 0.000 0.973 258 D HN 0.355 nan 8.370 nan 0.000 0.460 259 G N 1.136 110.034 108.800 0.164 0.000 2.529 259 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 259 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 259 G C 1.704 176.492 174.900 -0.186 0.000 1.177 259 G CA 0.787 45.772 45.100 -0.192 0.000 0.773 259 G HN 0.256 nan 8.290 nan 0.000 0.573 260 R N -0.079 120.384 120.500 -0.062 0.000 2.119 260 R HA 0.062 4.402 4.340 0.000 0.000 0.222 260 R C 2.905 179.151 176.300 -0.089 0.000 1.088 260 R CA 1.019 57.104 56.100 -0.024 0.000 0.984 260 R CB -0.438 29.892 30.300 0.050 0.000 0.884 260 R HN 0.411 nan 8.270 nan 0.000 0.447 261 S N 1.246 116.913 115.700 -0.055 0.000 2.356 261 S HA -0.133 4.337 4.470 0.000 0.000 0.223 261 S C 1.909 176.456 174.600 -0.088 0.000 1.032 261 S CA 1.019 59.206 58.200 -0.022 0.000 1.005 261 S CB -0.144 63.154 63.200 0.164 0.000 0.867 261 S HN 0.193 nan 8.310 nan 0.000 0.449 262 L N 1.438 122.486 121.223 -0.292 0.000 1.994 262 L HA 0.060 4.400 4.340 0.000 0.000 0.208 262 L C 2.207 178.996 176.870 -0.134 0.000 1.071 262 L CA 1.845 56.413 54.840 -0.453 0.000 0.745 262 L CB -1.100 40.496 42.059 -0.773 0.000 0.892 262 L HN 0.467 nan 8.230 nan 0.000 0.431 263 L N -0.648 120.556 121.223 -0.032 0.000 2.083 263 L HA -0.160 4.180 4.340 0.000 0.000 0.209 263 L C 2.684 179.561 176.870 0.012 0.000 1.083 263 L CA 2.068 56.945 54.840 0.061 0.000 0.752 263 L CB -0.783 41.261 42.059 -0.025 0.000 0.899 263 L HN 0.597 nan 8.230 nan 0.000 0.433 264 S N -1.813 113.764 115.700 -0.205 0.000 2.406 264 S HA -0.203 4.267 4.470 0.000 0.000 0.228 264 S C 1.885 176.439 174.600 -0.076 0.000 1.020 264 S CA 0.914 58.853 58.200 -0.436 0.000 0.965 264 S CB -0.579 62.022 63.200 -0.999 0.000 0.798 264 S HN 0.642 nan 8.310 nan 0.000 0.488 265 Q N 0.418 120.221 119.800 0.005 0.000 2.124 265 Q HA 0.073 4.413 4.340 0.000 0.000 0.202 265 Q C 2.243 178.310 176.000 0.111 0.000 0.977 265 Q CA 1.561 57.437 55.803 0.122 0.000 0.850 265 Q CB -0.339 28.445 28.738 0.077 0.000 0.901 265 Q HN 0.633 nan 8.270 nan 0.000 0.429 266 M N -0.230 119.405 119.600 0.058 0.000 2.349 266 M HA -0.051 4.429 4.480 0.000 0.000 0.266 266 M C 1.103 177.423 176.300 0.034 0.000 1.076 266 M CA 0.931 56.265 55.300 0.057 0.000 1.126 266 M CB 0.288 32.912 32.600 0.040 0.000 1.392 266 M HN 0.137 nan 8.290 nan 0.000 0.440 267 L N -0.457 120.758 121.223 -0.014 0.000 2.848 267 L HA 0.152 4.492 4.340 0.000 0.000 0.240 267 L C 0.344 177.244 176.870 0.049 0.000 1.232 267 L CA -0.316 54.453 54.840 -0.118 0.000 1.031 267 L CB -0.636 41.316 42.059 -0.178 0.000 1.338 267 L HN 0.215 nan 8.230 nan 0.000 0.509 268 H N -0.751 118.335 119.070 0.027 0.000 2.848 268 H HA -0.051 4.505 4.556 0.000 0.000 0.341 268 H C 0.498 175.804 175.328 -0.037 0.000 1.060 268 H CA 0.636 56.678 56.048 -0.010 0.000 1.444 268 H CB 1.246 31.003 29.762 -0.007 0.000 1.446 268 H HN 0.092 nan 8.280 nan 0.000 0.583 269 Y N 1.019 121.303 120.300 -0.026 0.000 2.114 269 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 269 Y C 1.450 176.772 175.900 -0.964 0.000 1.143 269 Y CA 1.355 59.233 58.100 -0.371 0.000 1.135 269 Y CB -0.024 38.317 38.460 -0.198 0.000 0.980 269 Y HN 0.582 nan 8.280 nan 0.000 0.499 270 D N 0.527 120.626 120.400 -0.502 0.000 2.338 270 D HA 0.058 4.698 4.640 0.000 0.000 0.255 270 D C -1.952 174.198 176.300 -0.250 0.000 1.237 270 D CA -2.017 51.602 54.000 -0.635 0.000 0.883 270 D CB 1.216 41.922 40.800 -0.158 0.000 1.087 270 D HN 0.022 nan 8.370 nan 0.000 0.485 271 P HA -0.163 nan 4.420 nan 0.000 0.217 271 P C 0.870 178.171 177.300 0.001 0.000 1.151 271 P CA 0.949 64.030 63.100 -0.032 0.000 0.849 271 P CB 0.332 32.066 31.700 0.056 0.000 0.787 272 N N -0.720 117.988 118.700 0.013 0.000 2.244 272 N HA -0.103 4.637 4.740 0.000 0.000 0.183 272 N C 1.409 176.900 175.510 -0.031 0.000 1.016 272 N CA 1.078 54.135 53.050 0.012 0.000 0.866 272 N CB -0.384 38.129 38.487 0.044 0.000 0.980 272 N HN 0.291 nan 8.380 nan 0.000 0.430 273 K N 0.266 120.623 120.400 -0.071 0.000 2.305 273 K HA 0.058 4.378 4.320 0.000 0.000 0.199 273 K C 0.804 177.225 176.600 -0.299 0.000 1.047 273 K CA -0.096 56.059 56.287 -0.220 0.000 0.976 273 K CB 0.318 32.625 32.500 -0.322 0.000 0.765 273 K HN 0.072 nan 8.250 nan 0.000 0.474 274 R N 1.987 122.411 120.500 -0.128 0.000 2.570 274 R HA 0.076 4.416 4.340 0.000 0.000 0.277 274 R C -0.055 176.235 176.300 -0.016 0.000 1.039 274 R CA -0.027 56.056 56.100 -0.029 0.000 1.065 274 R CB 0.273 30.625 30.300 0.086 0.000 0.964 274 R HN 0.089 nan 8.270 nan 0.000 0.428 275 I N 3.009 123.585 120.570 0.010 0.000 2.754 275 I HA -0.047 4.123 4.170 0.000 0.000 0.285 275 I C 0.298 176.459 176.117 0.073 0.000 1.166 275 I CA 0.393 61.716 61.300 0.038 0.000 1.417 275 I CB 0.902 38.944 38.000 0.070 0.000 1.382 275 I HN 0.790 nan 8.210 nan 0.000 0.588 276 S N 5.688 121.435 115.700 0.079 0.000 2.610 276 S HA 0.416 4.886 4.470 0.000 0.000 0.273 276 S C 0.998 175.672 174.600 0.122 0.000 1.274 276 S CA -0.167 58.096 58.200 0.105 0.000 1.023 276 S CB 1.766 65.022 63.200 0.093 0.000 0.962 276 S HN 0.814 nan 8.310 nan 0.000 0.523 277 A N 2.729 125.637 122.820 0.147 0.000 1.873 277 A HA -0.159 4.161 4.320 0.000 0.000 0.218 277 A C 2.179 179.805 177.584 0.070 0.000 1.193 277 A CA 2.102 54.197 52.037 0.097 0.000 0.629 277 A CB -1.226 17.815 19.000 0.069 0.000 0.826 277 A HN 0.970 nan 8.150 nan 0.000 0.447 278 K N -0.826 119.622 120.400 0.080 0.000 2.015 278 K HA -0.262 4.058 4.320 0.000 0.000 0.220 278 K C 2.282 178.933 176.600 0.085 0.000 1.055 278 K CA 1.863 58.191 56.287 0.068 0.000 0.951 278 K CB -0.437 32.108 32.500 0.075 0.000 0.725 278 K HN 0.473 nan 8.250 nan 0.000 0.449 279 A N 0.631 123.511 122.820 0.100 0.000 1.940 279 A HA -0.143 4.177 4.320 0.000 0.000 0.219 279 A C 2.221 179.911 177.584 0.176 0.000 1.176 279 A CA 2.030 54.138 52.037 0.119 0.000 0.631 279 A CB -0.748 18.312 19.000 0.101 0.000 0.814 279 A HN 0.472 nan 8.150 nan 0.000 0.446 280 A N -0.726 122.206 122.820 0.186 0.000 2.172 280 A HA 0.132 4.452 4.320 0.000 0.000 0.216 280 A C 1.923 179.739 177.584 0.385 0.000 1.154 280 A CA 1.072 53.277 52.037 0.280 0.000 0.701 280 A CB -0.489 18.641 19.000 0.216 0.000 0.789 280 A HN 0.483 nan 8.150 nan 0.000 0.465 281 L N -1.522 119.838 121.223 0.228 0.000 2.418 281 L HA 0.004 4.344 4.340 0.000 0.000 0.218 281 L C 2.537 179.654 176.870 0.412 0.000 1.125 281 L CA 0.689 55.649 54.840 0.201 0.000 0.835 281 L CB -0.125 41.929 42.059 -0.008 0.000 0.953 281 L HN 0.404 nan 8.230 nan 0.000 0.454 282 A N -2.291 120.737 122.820 0.345 0.000 2.238 282 A HA -0.016 4.304 4.320 0.000 0.000 0.210 282 A C 0.928 178.700 177.584 0.312 0.000 1.179 282 A CA -0.155 52.049 52.037 0.278 0.000 0.827 282 A CB -0.396 18.707 19.000 0.171 0.000 0.856 282 A HN 0.264 nan 8.150 nan 0.000 0.488 283 H N 1.335 120.617 119.070 0.354 0.000 2.897 283 H HA 0.053 4.609 4.556 0.000 0.000 0.347 283 H C -1.465 173.984 175.328 0.203 0.000 1.068 283 H CA -0.819 55.383 56.048 0.257 0.000 1.426 283 H CB 1.184 31.094 29.762 0.247 0.000 1.410 283 H HN 0.095 nan 8.280 nan 0.000 0.597 284 P HA -0.202 nan 4.420 nan 0.000 0.221 284 P C 1.577 178.983 177.300 0.176 0.000 1.145 284 P CA 0.796 63.950 63.100 0.091 0.000 0.795 284 P CB -0.226 31.461 31.700 -0.021 0.000 0.775 285 F N 0.473 120.518 119.950 0.159 0.000 2.184 285 F HA -0.195 4.332 4.527 0.000 0.000 0.301 285 F C 1.496 177.047 175.800 -0.414 0.000 1.076 285 F CA 1.503 59.341 58.000 -0.269 0.000 1.295 285 F CB -0.729 37.859 39.000 -0.687 0.000 1.026 285 F HN -0.217 nan 8.300 nan 0.000 0.494 286 F N 0.415 120.370 119.950 0.009 0.000 2.727 286 F HA 0.066 4.593 4.527 -0.000 0.000 0.302 286 F C 2.252 177.882 175.800 -0.283 0.000 1.097 286 F CA 0.364 58.207 58.000 -0.263 0.000 1.330 286 F CB -1.163 37.669 39.000 -0.279 0.000 1.084 286 F HN 0.113 nan 8.300 nan 0.000 0.578 287 Q N 1.004 120.779 119.800 -0.041 0.000 2.082 287 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 287 Q C 0.588 176.531 176.000 -0.094 0.000 1.002 287 Q CA 2.284 58.059 55.803 -0.048 0.000 0.868 287 Q CB -0.883 27.834 28.738 -0.035 0.000 0.931 287 Q HN 0.430 nan 8.270 nan 0.000 0.414 288 D N 0.661 120.981 120.400 -0.133 0.000 2.427 288 D HA 0.131 4.771 4.640 0.000 0.000 0.224 288 D C 0.173 176.381 176.300 -0.154 0.000 1.157 288 D CA -0.411 53.514 54.000 -0.126 0.000 0.828 288 D CB 0.133 40.864 40.800 -0.116 0.000 0.974 288 D HN 0.160 nan 8.370 nan 0.000 0.498 289 V N 1.200 120.992 119.914 -0.202 0.000 2.811 289 V HA 0.396 4.516 4.120 0.000 0.000 0.302 289 V C 0.489 176.490 176.094 -0.156 0.000 1.063 289 V CA 0.592 62.756 62.300 -0.227 0.000 1.088 289 V CB 1.135 32.713 31.823 -0.408 0.000 0.982 289 V HN 0.595 nan 8.190 nan 0.000 0.485 290 T N 2.912 117.404 114.554 -0.104 0.000 2.626 290 T HA 0.473 4.823 4.350 0.000 0.000 0.279 290 T C -0.461 174.231 174.700 -0.014 0.000 0.983 290 T CA -0.763 61.306 62.100 -0.052 0.000 1.059 290 T CB 1.506 70.348 68.868 -0.043 0.000 1.396 290 T HN 0.582 nan 8.240 nan 0.000 0.519 291 K N 2.423 122.825 120.400 0.004 0.000 2.762 291 K HA 0.327 4.647 4.320 0.000 0.000 0.180 291 K C -2.519 174.084 176.600 0.005 0.000 1.067 291 K CA -1.758 54.544 56.287 0.025 0.000 0.973 291 K CB 0.522 33.052 32.500 0.050 0.000 1.290 291 K HN 0.495 nan 8.250 nan 0.000 0.604 292 P HA 0.072 nan 4.420 nan 0.000 0.274 292 P C 0.177 177.464 177.300 -0.022 0.000 1.231 292 P CA -0.456 62.629 63.100 -0.025 0.000 0.790 292 P CB 1.053 32.727 31.700 -0.044 0.000 0.951 293 V N 4.093 124.004 119.914 -0.005 0.000 2.963 293 V HA 0.111 4.231 4.120 0.000 0.000 0.306 293 V C -1.114 174.979 176.094 -0.002 0.000 1.077 293 V CA -0.578 61.723 62.300 0.001 0.000 1.124 293 V CB -0.044 31.784 31.823 0.008 0.000 0.987 293 V HN 0.739 nan 8.190 nan 0.000 0.487 294 P HA 0.341 nan 4.420 nan 0.000 0.321 294 P C -1.320 176.056 177.300 0.127 0.000 1.304 294 P CA -0.551 62.574 63.100 0.042 0.000 0.759 294 P CB 0.624 32.218 31.700 -0.176 0.000 1.385 295 H N -1.067 118.110 119.070 0.179 0.000 2.661 295 H HA 0.636 5.192 4.556 0.000 0.000 0.290 295 H C -0.609 174.848 175.328 0.216 0.000 1.082 295 H CA -0.800 55.342 56.048 0.157 0.000 1.234 295 H CB -0.146 29.700 29.762 0.140 0.000 1.387 295 H HN -0.013 nan 8.280 nan 0.000 0.476 296 L N 0.000 121.214 121.223 -0.014 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 296 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502