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 3fof_1_B DATA FIRST_RESID 5 DATA SEQUENCE QNMSLEDIMG ERFGRYSKYI IQDRALPDIR DGLKPVQRRI LYSMNKDSNX DATA SEQUENCE XDKSYRKSAK SVGNIMGNFH PHGDSSIYDA MVRMSQNWKN REILVEMHGN DATA SEQUENCE NGSMDGDPPA AMRYTEARLS EIAGYLLQDI EKKTVPFAWN FDDTEKEPTV DATA SEQUENCE LPAAFPNLLV NXXXXXXXXX XTDIPPHNLA EVIDAAVYMI DHPTAKIDKL DATA SEQUENCE MEFLPGPDFP TGAIIQGRDE IKKAYETGKG RVVVRSXXEI EKLKGGKEQI DATA SEQUENCE VITXXXXEIN KANLVKKIDD VRVNNKXXXX XXXXXXXXXX XXXXXIELXX DATA SEQUENCE XXNTELVLNY LFKYTDLQIX XNFNMVAIDN FTPRQVGIVP ILSSYIAHRR DATA SEQUENCE EVILARSRFD KEKAEKRLHI VEGLIRVISI LDEVIALIRA SENKADAKEN DATA SEQUENCE LKVSYDFTEE QAEAIVTLQL YRLTNTDVVV LQEEEAELRE KIAMLAAIIG DATA SEQUENCE DERTMYNLMK KELREVKKKF ATPRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 5 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 5 Q CB 0.000 28.736 28.738 -0.002 0.000 1.108 6 N N 0.401 119.100 118.700 -0.002 0.000 2.747 6 N HA 0.526 5.266 4.740 0.000 0.000 0.252 6 N C 1.110 176.620 175.510 -0.001 0.000 1.352 6 N CA 1.323 54.373 53.050 -0.001 0.000 0.960 6 N CB -0.892 37.595 38.487 -0.001 0.000 1.303 6 N HN 1.892 nan 8.380 nan 0.000 0.518 7 M N -0.926 118.673 119.600 -0.001 0.000 1.715 7 M HA 0.688 5.168 4.480 0.000 0.000 0.170 7 M C 1.768 178.068 176.300 0.000 0.000 1.261 7 M CA 0.324 55.624 55.300 -0.001 0.000 0.770 7 M CB -1.715 30.884 32.600 -0.002 0.000 1.112 7 M HN 2.195 nan 8.290 nan 0.000 0.385 8 S N -1.914 113.786 115.700 0.000 0.000 3.625 8 S HA 0.451 4.922 4.470 0.000 0.000 0.426 8 S C -0.074 174.528 174.600 0.003 0.000 0.884 8 S CA 0.991 59.192 58.200 0.001 0.000 1.322 8 S CB -2.831 60.370 63.200 0.002 0.000 0.905 8 S HN 2.754 nan 8.310 nan 0.000 0.586 9 L N -0.634 120.590 121.223 0.002 0.000 2.395 9 L HA 0.999 5.339 4.340 0.000 0.000 0.269 9 L C 0.494 177.367 176.870 0.004 0.000 1.133 9 L CA 0.581 55.424 54.840 0.004 0.000 0.812 9 L CB 0.375 42.436 42.059 0.002 0.000 1.125 9 L HN 2.073 nan 8.230 nan 0.000 0.452 10 E N 0.725 120.930 120.200 0.008 0.000 2.408 10 E HA 0.607 4.957 4.350 0.000 0.000 0.275 10 E C -0.281 176.329 176.600 0.016 0.000 0.935 10 E CA -0.100 56.306 56.400 0.011 0.000 0.775 10 E CB 0.576 30.286 29.700 0.017 0.000 1.277 10 E HN 1.988 nan 8.360 nan 0.000 0.455 11 D N -0.411 119.997 120.400 0.015 0.000 2.348 11 D HA 0.529 5.169 4.640 0.000 0.000 0.253 11 D C 1.371 177.707 176.300 0.060 0.000 1.161 11 D CA 0.226 54.240 54.000 0.023 0.000 0.876 11 D CB 0.716 41.513 40.800 -0.004 0.000 1.160 11 D HN 1.583 nan 8.370 nan 0.000 0.459 12 I N 0.286 120.897 120.570 0.067 0.000 2.567 12 I HA 0.128 4.298 4.170 0.000 0.000 0.257 12 I C 2.961 179.191 176.117 0.188 0.000 1.184 12 I CA 2.829 64.187 61.300 0.097 0.000 1.451 12 I CB -1.757 36.282 38.000 0.064 0.000 1.089 12 I HN 0.942 nan 8.210 nan 0.000 0.441 13 M N 0.340 120.048 119.600 0.179 0.000 2.374 13 M HA 0.275 4.755 4.480 0.000 0.000 0.264 13 M C 2.398 178.787 176.300 0.147 0.000 1.067 13 M CA 2.201 57.656 55.300 0.257 0.000 1.103 13 M CB -2.100 30.509 32.600 0.016 0.000 1.402 13 M HN 0.749 nan 8.290 nan 0.000 0.444 14 G N -0.413 108.453 108.800 0.110 0.000 2.508 14 G HA2 0.211 4.171 3.960 0.000 0.000 0.212 14 G HA3 0.211 4.171 3.960 0.000 0.000 0.212 14 G C 1.520 176.530 174.900 0.184 0.000 1.206 14 G CA 1.552 46.695 45.100 0.073 0.000 0.822 14 G HN 0.691 nan 8.290 nan 0.000 0.550 15 E N 0.389 120.674 120.200 0.143 0.000 2.106 15 E HA -0.036 4.314 4.350 0.000 0.000 0.192 15 E C 2.465 179.148 176.600 0.138 0.000 0.984 15 E CA 1.934 58.404 56.400 0.116 0.000 0.806 15 E CB -0.853 28.890 29.700 0.072 0.000 0.750 15 E HN 0.582 nan 8.360 nan 0.000 0.458 16 R N -0.621 119.970 120.500 0.152 0.000 2.307 16 R HA 0.315 4.655 4.340 0.000 0.000 0.199 16 R C 1.947 178.251 176.300 0.007 0.000 1.000 16 R CA 1.075 57.214 56.100 0.066 0.000 1.023 16 R CB -1.059 29.233 30.300 -0.013 0.000 0.908 16 R HN 0.524 nan 8.270 nan 0.000 0.473 17 F N -0.632 119.340 119.950 0.037 0.000 2.387 17 F HA 0.230 4.758 4.527 0.000 0.000 0.294 17 F C 2.636 178.491 175.800 0.092 0.000 1.093 17 F CA 1.104 59.130 58.000 0.044 0.000 1.420 17 F CB 0.006 39.016 39.000 0.018 0.000 1.086 17 F HN 0.311 nan 8.300 nan 0.000 0.531 18 G N -0.356 108.593 108.800 0.247 0.000 2.441 18 G HA2 -0.058 3.902 3.960 0.000 0.000 0.212 18 G HA3 -0.058 3.902 3.960 0.000 0.000 0.212 18 G C 1.819 176.802 174.900 0.139 0.000 1.164 18 G CA 0.040 45.242 45.100 0.169 0.000 0.811 18 G HN -0.026 nan 8.290 nan 0.000 0.535 19 R N 0.247 120.824 120.500 0.128 0.000 2.070 19 R HA -0.078 4.262 4.340 0.000 0.000 0.232 19 R C 2.196 178.576 176.300 0.134 0.000 1.138 19 R CA 1.185 57.344 56.100 0.100 0.000 0.936 19 R CB -1.618 28.722 30.300 0.066 0.000 0.839 19 R HN 0.509 nan 8.270 nan 0.000 0.429 20 Y N 1.978 122.300 120.300 0.036 0.000 2.465 20 Y HA -0.258 4.292 4.550 0.000 0.000 0.289 20 Y C 2.537 178.495 175.900 0.097 0.000 1.150 20 Y CA 1.659 59.795 58.100 0.060 0.000 1.293 20 Y CB -0.219 38.232 38.460 -0.015 0.000 0.977 20 Y HN 0.299 nan 8.280 nan 0.000 0.556 21 S N 0.703 116.560 115.700 0.262 0.000 2.335 21 S HA -0.174 4.296 4.470 0.000 0.000 0.217 21 S C 2.206 176.853 174.600 0.079 0.000 1.032 21 S CA 2.187 60.497 58.200 0.183 0.000 0.985 21 S CB -1.059 62.240 63.200 0.164 0.000 0.896 21 S HN 0.450 nan 8.310 nan 0.000 0.445 22 K N 0.280 120.726 120.400 0.077 0.000 2.077 22 K HA -0.216 4.104 4.320 0.000 0.000 0.213 22 K C 2.027 178.651 176.600 0.040 0.000 1.051 22 K CA 2.248 58.566 56.287 0.053 0.000 0.929 22 K CB -1.750 30.786 32.500 0.059 0.000 0.715 22 K HN 0.735 nan 8.250 nan 0.000 0.451 23 Y N 0.542 120.763 120.300 -0.132 0.000 2.439 23 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 23 Y C 2.602 178.366 175.900 -0.227 0.000 1.130 23 Y CA 1.348 59.334 58.100 -0.191 0.000 1.254 23 Y CB -0.266 38.031 38.460 -0.273 0.000 1.000 23 Y HN 0.261 nan 8.280 nan 0.000 0.554 24 I N 0.186 120.593 120.570 -0.271 0.000 2.716 24 I HA -0.021 4.149 4.170 0.000 0.000 0.259 24 I C 2.071 178.084 176.117 -0.173 0.000 1.172 24 I CA 1.418 62.543 61.300 -0.291 0.000 1.478 24 I CB -1.410 36.503 38.000 -0.146 0.000 1.104 24 I HN 0.392 nan 8.210 nan 0.000 0.439 25 I N -1.127 119.380 120.570 -0.105 0.000 3.291 25 I HA 0.156 4.326 4.170 0.000 0.000 0.279 25 I C 2.120 178.181 176.117 -0.093 0.000 1.294 25 I CA 1.189 62.450 61.300 -0.065 0.000 1.428 25 I CB -0.934 37.054 38.000 -0.021 0.000 1.070 25 I HN 0.390 nan 8.210 nan 0.000 0.478 26 Q N 1.034 120.736 119.800 -0.163 0.000 2.291 26 Q HA 0.028 4.368 4.340 0.000 0.000 0.211 26 Q C 0.665 176.508 176.000 -0.263 0.000 0.925 26 Q CA 0.987 56.674 55.803 -0.192 0.000 0.949 26 Q CB -0.858 27.754 28.738 -0.210 0.000 1.015 26 Q HN 0.641 nan 8.270 nan 0.000 0.477 27 D N -2.093 118.172 120.400 -0.225 0.000 2.571 27 D HA 0.255 4.895 4.640 0.000 0.000 0.239 27 D C 1.319 177.562 176.300 -0.095 0.000 1.267 27 D CA 0.650 54.540 54.000 -0.183 0.000 0.823 27 D CB 0.504 41.176 40.800 -0.213 0.000 1.056 27 D HN 0.403 nan 8.370 nan 0.000 0.494 28 R N 0.113 120.572 120.500 -0.069 0.000 2.427 28 R HA 0.616 4.956 4.340 0.000 0.000 0.262 28 R C 1.032 177.318 176.300 -0.023 0.000 0.943 28 R CA 0.496 56.579 56.100 -0.027 0.000 1.081 28 R CB -0.587 29.715 30.300 0.004 0.000 1.166 28 R HN 0.159 nan 8.270 nan 0.000 0.534 29 A N 0.716 123.507 122.820 -0.048 0.000 3.029 29 A HA 0.625 4.945 4.320 0.000 0.000 0.251 29 A C 0.374 177.935 177.584 -0.039 0.000 1.749 29 A CA 0.707 52.721 52.037 -0.039 0.000 1.386 29 A CB -1.293 17.669 19.000 -0.063 0.000 1.043 29 A HN 1.338 nan 8.150 nan 0.000 0.638 30 L N -0.605 120.603 121.223 -0.026 0.000 2.409 30 L HA 0.840 5.180 4.340 0.000 0.000 0.262 30 L C -2.825 174.038 176.870 -0.012 0.000 0.992 30 L CA -2.462 52.365 54.840 -0.022 0.000 0.817 30 L CB 0.812 42.856 42.059 -0.025 0.000 1.350 30 L HN 0.233 nan 8.230 nan 0.000 0.411 31 P HA 0.303 nan 4.420 nan 0.000 0.261 31 P C 0.076 177.372 177.300 -0.007 0.000 1.158 31 P CA 1.300 64.395 63.100 -0.008 0.000 0.758 31 P CB -0.022 31.674 31.700 -0.006 0.000 0.763 32 D N 0.882 121.277 120.400 -0.009 0.000 2.283 32 D HA 0.415 5.055 4.640 0.000 0.000 0.248 32 D C 1.642 177.935 176.300 -0.012 0.000 1.072 32 D CA 0.021 54.011 54.000 -0.017 0.000 0.929 32 D CB 0.201 40.984 40.800 -0.029 0.000 1.182 32 D HN 0.336 nan 8.370 nan 0.000 0.433 33 I N -0.403 120.156 120.570 -0.018 0.000 3.241 33 I HA 0.070 4.241 4.170 0.000 0.000 0.280 33 I C 2.064 178.195 176.117 0.024 0.000 1.320 33 I CA 1.495 62.795 61.300 0.001 0.000 1.413 33 I CB -1.415 36.578 38.000 -0.011 0.000 1.060 33 I HN 0.609 nan 8.210 nan 0.000 0.500 34 R N -0.116 120.377 120.500 -0.011 0.000 2.006 34 R HA 0.238 4.579 4.340 0.000 0.000 0.181 34 R C 2.443 178.718 176.300 -0.041 0.000 1.617 34 R CA 1.128 57.200 56.100 -0.047 0.000 1.276 34 R CB -1.004 29.216 30.300 -0.134 0.000 1.107 34 R HN 0.484 nan 8.270 nan 0.000 0.474 35 D N 0.149 120.512 120.400 -0.062 0.000 2.123 35 D HA -0.052 4.588 4.640 0.000 0.000 0.196 35 D C 1.394 177.699 176.300 0.009 0.000 0.992 35 D CA 1.521 55.499 54.000 -0.036 0.000 0.833 35 D CB -0.907 39.871 40.800 -0.037 0.000 0.954 35 D HN 0.484 nan 8.370 nan 0.000 0.455 36 G N -2.383 106.422 108.800 0.009 0.000 2.225 36 G HA2 0.286 4.246 3.960 0.000 0.000 0.267 36 G HA3 0.286 4.246 3.960 0.000 0.000 0.267 36 G C 0.466 175.366 174.900 0.000 0.000 1.024 36 G CA 0.851 45.959 45.100 0.012 0.000 0.784 36 G HN 1.737 nan 8.290 nan 0.000 0.507 37 L N -1.401 119.818 121.223 -0.006 0.000 2.287 37 L HA 1.030 5.370 4.340 0.000 0.000 0.287 37 L C 0.504 177.369 176.870 -0.008 0.000 1.022 37 L CA -0.203 54.630 54.840 -0.011 0.000 0.814 37 L CB 0.474 42.525 42.059 -0.012 0.000 1.217 37 L HN 1.260 nan 8.230 nan 0.000 0.420 38 K N 3.970 124.364 120.400 -0.011 0.000 2.276 38 K HA 0.614 4.934 4.320 0.000 0.000 0.285 38 K C -1.310 175.291 176.600 0.003 0.000 1.062 38 K CA -1.054 55.229 56.287 -0.007 0.000 0.918 38 K CB -0.029 32.463 32.500 -0.014 0.000 1.055 38 K HN 0.760 nan 8.250 nan 0.000 0.477 39 P HA -0.338 nan 4.420 nan 0.000 0.225 39 P C 1.711 179.047 177.300 0.060 0.000 1.154 39 P CA 2.333 65.466 63.100 0.054 0.000 0.933 39 P CB -0.123 31.626 31.700 0.082 0.000 0.790 40 V N -1.429 118.529 119.914 0.074 0.000 2.636 40 V HA -0.335 3.786 4.120 0.000 0.000 0.258 40 V C 2.488 178.516 176.094 -0.110 0.000 1.092 40 V CA 3.389 65.671 62.300 -0.029 0.000 1.110 40 V CB -1.996 29.832 31.823 0.008 0.000 0.685 40 V HN 0.278 nan 8.190 nan 0.000 0.481 41 Q N -0.786 118.983 119.800 -0.051 0.000 1.990 41 Q HA 0.001 4.341 4.340 0.000 0.000 0.195 41 Q C 2.625 178.602 176.000 -0.039 0.000 0.977 41 Q CA 3.127 58.898 55.803 -0.053 0.000 0.828 41 Q CB -1.136 27.577 28.738 -0.041 0.000 0.896 41 Q HN 1.011 nan 8.270 nan 0.000 0.447 42 R N 0.144 120.634 120.500 -0.017 0.000 2.190 42 R HA -0.274 4.066 4.340 0.000 0.000 0.255 42 R C 2.572 178.862 176.300 -0.017 0.000 1.143 42 R CA 3.996 60.091 56.100 -0.008 0.000 0.965 42 R CB -2.137 28.165 30.300 0.003 0.000 0.889 42 R HN 0.996 nan 8.270 nan 0.000 0.448 43 R N -0.552 119.935 120.500 -0.020 0.000 2.119 43 R HA 0.381 4.721 4.340 0.000 0.000 0.222 43 R C 2.860 179.108 176.300 -0.086 0.000 1.088 43 R CA 2.056 58.126 56.100 -0.051 0.000 0.984 43 R CB -1.495 28.854 30.300 0.082 0.000 0.884 43 R HN 1.131 nan 8.270 nan 0.000 0.447 44 I N 0.138 120.667 120.570 -0.068 0.000 2.617 44 I HA 0.374 4.544 4.170 0.000 0.000 0.256 44 I C 2.959 179.046 176.117 -0.049 0.000 1.167 44 I CA 1.730 62.995 61.300 -0.058 0.000 1.469 44 I CB -1.269 36.693 38.000 -0.064 0.000 1.098 44 I HN 0.561 nan 8.210 nan 0.000 0.436 45 L N -1.446 119.752 121.223 -0.043 0.000 2.291 45 L HA 0.007 4.347 4.340 0.000 0.000 0.214 45 L C 2.556 179.399 176.870 -0.045 0.000 1.120 45 L CA 2.253 57.067 54.840 -0.042 0.000 0.799 45 L CB -1.796 40.242 42.059 -0.035 0.000 0.925 45 L HN 0.771 nan 8.230 nan 0.000 0.446 46 Y N 0.355 120.542 120.300 -0.189 0.000 2.347 46 Y HA 0.183 4.733 4.550 0.000 0.000 0.294 46 Y C 2.801 178.529 175.900 -0.287 0.000 1.117 46 Y CA 1.173 59.129 58.100 -0.241 0.000 1.184 46 Y CB -0.213 38.055 38.460 -0.319 0.000 1.047 46 Y HN 0.332 nan 8.280 nan 0.000 0.546 47 S N 0.311 115.959 115.700 -0.088 0.000 2.453 47 S HA -0.083 4.388 4.470 0.000 0.000 0.231 47 S C 2.106 176.667 174.600 -0.065 0.000 1.005 47 S CA 1.862 60.002 58.200 -0.100 0.000 0.949 47 S CB -0.867 62.287 63.200 -0.076 0.000 0.774 47 S HN 0.481 nan 8.310 nan 0.000 0.510 48 M N 0.775 120.328 119.600 -0.078 0.000 2.419 48 M HA 0.138 4.618 4.480 0.000 0.000 0.264 48 M C 1.742 177.975 176.300 -0.112 0.000 1.082 48 M CA 1.515 56.775 55.300 -0.067 0.000 1.119 48 M CB -1.606 30.963 32.600 -0.052 0.000 1.398 48 M HN 0.717 nan 8.290 nan 0.000 0.453 49 N N 0.664 119.251 118.700 -0.187 0.000 2.084 49 N HA -0.146 4.594 4.740 0.000 0.000 0.188 49 N C 2.119 177.481 175.510 -0.247 0.000 1.078 49 N CA 2.010 54.907 53.050 -0.254 0.000 0.877 49 N CB -0.187 38.056 38.487 -0.406 0.000 1.051 49 N HN 0.447 nan 8.380 nan 0.000 0.440 50 K N -0.191 119.972 120.400 -0.395 0.000 2.303 50 K HA -0.297 4.023 4.320 0.000 0.000 0.208 50 K C 1.503 178.051 176.600 -0.087 0.000 1.035 50 K CA 2.900 59.049 56.287 -0.230 0.000 0.934 50 K CB -2.383 30.055 32.500 -0.103 0.000 0.759 50 K HN 0.780 nan 8.250 nan 0.000 0.490 51 D N -1.848 118.511 120.400 -0.070 0.000 2.339 51 D HA 0.503 5.144 4.640 0.000 0.000 0.217 51 D C 0.863 177.141 176.300 -0.037 0.000 1.050 51 D CA 1.260 55.245 54.000 -0.024 0.000 0.856 51 D CB -0.770 40.032 40.800 0.003 0.000 0.922 51 D HN 1.847 nan 8.370 nan 0.000 0.518 52 S N -2.148 113.513 115.700 -0.065 0.000 3.734 52 S HA 0.366 4.836 4.470 0.000 0.000 0.531 52 S C 0.242 174.809 174.600 -0.056 0.000 0.757 52 S CA 1.157 59.321 58.200 -0.060 0.000 1.388 52 S CB -2.513 60.663 63.200 -0.041 0.000 0.878 52 S HN 1.843 nan 8.310 nan 0.000 0.735 57 K N 1.288 121.638 120.400 -0.082 0.000 2.583 57 K HA 0.804 5.124 4.320 0.000 0.000 0.266 57 K C 0.848 177.398 176.600 -0.085 0.000 1.037 57 K CA 0.387 56.636 56.287 -0.063 0.000 0.996 57 K CB -0.879 31.593 32.500 -0.047 0.000 1.307 57 K HN 0.245 nan 8.250 nan 0.000 0.502 58 S N -1.353 114.326 115.700 -0.035 0.000 2.634 58 S HA 0.546 5.016 4.470 0.000 0.000 0.261 58 S C -0.063 174.535 174.600 -0.004 0.000 1.271 58 S CA -0.275 57.935 58.200 0.016 0.000 0.985 58 S CB -0.158 63.082 63.200 0.067 0.000 0.968 58 S HN 0.451 nan 8.310 nan 0.000 0.568 59 Y N 1.312 121.621 120.300 0.015 0.000 2.531 59 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 59 Y C 1.284 177.197 175.900 0.022 0.000 1.024 59 Y CA 0.050 58.162 58.100 0.020 0.000 1.306 59 Y CB -0.060 38.416 38.460 0.026 0.000 1.149 59 Y HN 0.813 nan 8.280 nan 0.000 0.527 60 R N 2.481 123.054 120.500 0.121 0.000 2.390 60 R HA 0.563 4.903 4.340 0.000 0.000 0.291 60 R C 0.761 177.122 176.300 0.103 0.000 1.070 60 R CA -0.171 55.982 56.100 0.087 0.000 1.014 60 R CB -0.309 30.019 30.300 0.048 0.000 1.007 60 R HN 0.808 nan 8.270 nan 0.000 0.466 61 K N 0.363 120.811 120.400 0.079 0.000 2.679 61 K HA 0.246 4.566 4.320 0.000 0.000 0.316 61 K C 1.852 178.502 176.600 0.084 0.000 0.810 61 K CA 2.339 58.669 56.287 0.071 0.000 0.876 61 K CB -1.071 31.451 32.500 0.035 0.000 0.567 61 K HN 1.561 nan 8.250 nan 0.000 0.898 62 S N -2.058 113.675 115.700 0.055 0.000 3.526 62 S HA 0.540 5.010 4.470 0.000 0.000 0.222 62 S C 2.441 177.050 174.600 0.014 0.000 1.001 62 S CA 1.648 59.886 58.200 0.063 0.000 0.831 62 S CB -0.671 62.571 63.200 0.070 0.000 0.941 62 S HN 1.768 nan 8.310 nan 0.000 0.585 63 A N 1.452 124.242 122.820 -0.049 0.000 1.913 63 A HA -0.304 4.017 4.320 0.000 0.000 0.236 63 A C 2.457 180.040 177.584 -0.001 0.000 1.760 63 A CA 4.359 56.365 52.037 -0.051 0.000 0.740 63 A CB -1.739 17.224 19.000 -0.060 0.000 0.847 63 A HN 1.325 nan 8.150 nan 0.000 0.508 64 K N -1.807 118.601 120.400 0.013 0.000 2.063 64 K HA -0.012 4.308 4.320 0.000 0.000 0.208 64 K C 2.642 179.273 176.600 0.051 0.000 1.048 64 K CA 2.642 58.947 56.287 0.031 0.000 0.928 64 K CB -1.759 30.758 32.500 0.030 0.000 0.713 64 K HN 1.231 nan 8.250 nan 0.000 0.442 65 S N 0.716 116.451 115.700 0.057 0.000 2.355 65 S HA 0.255 4.726 4.470 0.000 0.000 0.222 65 S C 2.591 177.245 174.600 0.089 0.000 1.031 65 S CA 2.209 60.452 58.200 0.071 0.000 0.993 65 S CB -0.842 62.406 63.200 0.080 0.000 0.859 65 S HN 0.947 nan 8.310 nan 0.000 0.453 66 V N 1.263 121.235 119.914 0.097 0.000 2.323 66 V HA 0.202 4.322 4.120 0.000 0.000 0.244 66 V C 2.672 178.832 176.094 0.111 0.000 1.041 66 V CA 2.206 64.577 62.300 0.117 0.000 1.025 66 V CB -1.712 30.189 31.823 0.130 0.000 0.656 66 V HN 0.493 nan 8.190 nan 0.000 0.451 67 G N 0.666 109.514 108.800 0.080 0.000 2.649 67 G HA2 -0.418 3.542 3.960 0.000 0.000 0.220 67 G HA3 -0.418 3.542 3.960 0.000 0.000 0.220 67 G C 1.498 176.467 174.900 0.116 0.000 1.189 67 G CA 1.405 46.555 45.100 0.083 0.000 0.777 67 G HN 0.615 nan 8.290 nan 0.000 0.602 68 N N 0.668 119.437 118.700 0.115 0.000 2.142 68 N HA -0.075 4.665 4.740 0.000 0.000 0.186 68 N C 2.471 178.114 175.510 0.223 0.000 1.023 68 N CA 1.711 54.850 53.050 0.148 0.000 0.852 68 N CB -0.915 37.646 38.487 0.124 0.000 0.998 68 N HN 0.408 nan 8.380 nan 0.000 0.424 69 I N 0.584 121.271 120.570 0.195 0.000 2.264 69 I HA -0.132 4.038 4.170 0.000 0.000 0.248 69 I C 2.588 178.893 176.117 0.313 0.000 1.111 69 I CA 2.606 64.047 61.300 0.236 0.000 1.382 69 I CB -1.843 36.231 38.000 0.124 0.000 1.060 69 I HN 0.358 nan 8.210 nan 0.000 0.418 70 M N 0.139 119.889 119.600 0.250 0.000 2.561 70 M HA 0.600 5.080 4.480 0.000 0.000 0.238 70 M C 1.836 178.307 176.300 0.284 0.000 1.131 70 M CA 1.356 56.818 55.300 0.270 0.000 1.046 70 M CB -1.182 31.536 32.600 0.196 0.000 1.532 70 M HN 1.043 nan 8.290 nan 0.000 0.497 71 G N -1.268 107.691 108.800 0.265 0.000 4.165 71 G HA2 0.313 4.273 3.960 0.000 0.000 0.287 71 G HA3 0.313 4.273 3.960 0.000 0.000 0.287 71 G C 0.420 175.382 174.900 0.103 0.000 1.019 71 G CA 0.472 45.706 45.100 0.224 0.000 0.806 71 G HN 0.648 nan 8.290 nan 0.000 0.447 72 N N -1.060 117.703 118.700 0.105 0.000 2.104 72 N HA 0.240 4.980 4.740 0.000 0.000 0.227 72 N C 0.159 175.273 175.510 -0.660 0.000 1.321 72 N CA -0.064 52.785 53.050 -0.336 0.000 0.877 72 N CB 0.699 39.057 38.487 -0.215 0.000 1.117 72 N HN 0.172 nan 8.380 nan 0.000 0.486 73 F N -1.165 118.964 119.950 0.299 0.000 3.031 73 F HA 0.332 4.859 4.527 0.000 0.000 0.365 73 F C -0.559 175.589 175.800 0.581 0.000 1.128 73 F CA -0.306 57.909 58.000 0.358 0.000 1.068 73 F CB 0.787 39.894 39.000 0.178 0.000 1.280 73 F HN -0.073 nan 8.300 nan 0.000 0.529 74 H N 0.004 119.456 119.070 0.637 0.000 3.287 74 H HA 0.302 4.859 4.556 0.000 0.000 0.329 74 H C -2.465 172.881 175.328 0.029 0.000 1.130 74 H CA -1.639 54.584 56.048 0.292 0.000 1.593 74 H CB 1.874 31.802 29.762 0.277 0.000 1.916 74 H HN -0.249 nan 8.280 nan 0.000 0.503 75 P HA -0.116 nan 4.420 nan 0.000 0.218 75 P C 0.529 177.546 177.300 -0.471 0.000 1.149 75 P CA 1.039 63.680 63.100 -0.765 0.000 0.817 75 P CB 0.245 31.248 31.700 -1.162 0.000 0.785 76 H N -0.389 118.492 119.070 -0.316 0.000 2.023 76 H HA 0.145 4.702 4.556 0.000 0.000 0.345 76 H C 1.253 176.596 175.328 0.026 0.000 2.037 76 H CA 0.539 56.490 56.048 -0.162 0.000 1.367 76 H CB -0.703 28.920 29.762 -0.232 0.000 1.630 76 H HN 0.005 nan 8.280 nan 0.000 0.505 77 G N -1.346 107.585 108.800 0.218 0.000 2.630 77 G HA2 0.141 4.101 3.960 0.000 0.000 0.236 77 G HA3 0.141 4.101 3.960 0.000 0.000 0.236 77 G C 0.887 175.895 174.900 0.181 0.000 1.248 77 G CA 0.340 45.532 45.100 0.154 0.000 0.844 77 G HN 0.739 nan 8.290 nan 0.000 0.588 78 D N 0.027 120.505 120.400 0.131 0.000 2.081 78 D HA -0.173 4.468 4.640 0.000 0.000 0.194 78 D C 2.555 178.948 176.300 0.155 0.000 0.986 78 D CA 2.076 56.153 54.000 0.128 0.000 0.837 78 D CB -0.661 40.185 40.800 0.076 0.000 0.985 78 D HN 0.502 nan 8.370 nan 0.000 0.448 79 S N -0.618 115.165 115.700 0.138 0.000 2.447 79 S HA 0.044 4.514 4.470 0.000 0.000 0.233 79 S C 2.550 177.253 174.600 0.172 0.000 1.006 79 S CA 1.824 60.135 58.200 0.184 0.000 0.957 79 S CB -0.735 62.552 63.200 0.145 0.000 0.773 79 S HN 0.732 nan 8.310 nan 0.000 0.507 80 S N 1.367 117.152 115.700 0.143 0.000 2.359 80 S HA -0.033 4.437 4.470 0.000 0.000 0.224 80 S C 2.089 176.763 174.600 0.124 0.000 1.035 80 S CA 2.006 60.283 58.200 0.129 0.000 1.018 80 S CB -1.309 61.981 63.200 0.150 0.000 0.876 80 S HN 0.685 nan 8.310 nan 0.000 0.448 81 I N 0.547 121.211 120.570 0.157 0.000 2.054 81 I HA -0.000 4.170 4.170 0.000 0.000 0.231 81 I C 2.461 178.625 176.117 0.077 0.000 1.052 81 I CA 2.258 63.602 61.300 0.073 0.000 1.320 81 I CB -1.831 36.234 38.000 0.108 0.000 1.063 81 I HN 0.664 nan 8.210 nan 0.000 0.393 82 Y N 1.340 121.650 120.300 0.016 0.000 2.069 82 Y HA -0.389 4.162 4.550 0.000 0.000 0.278 82 Y C 2.384 178.288 175.900 0.007 0.000 1.175 82 Y CA 2.870 60.977 58.100 0.013 0.000 1.134 82 Y CB -0.716 37.763 38.460 0.032 0.000 0.965 82 Y HN 0.576 nan 8.280 nan 0.000 0.498 83 D N 0.305 120.710 120.400 0.009 0.000 2.192 83 D HA -0.318 4.322 4.640 0.000 0.000 0.189 83 D C 2.230 178.417 176.300 -0.188 0.000 1.007 83 D CA 2.178 56.106 54.000 -0.119 0.000 0.859 83 D CB -0.692 40.132 40.800 0.038 0.000 0.936 83 D HN 0.544 nan 8.370 nan 0.000 0.447 84 A N 0.217 122.972 122.820 -0.108 0.000 1.972 84 A HA -0.165 4.155 4.320 0.000 0.000 0.219 84 A C 2.369 179.860 177.584 -0.155 0.000 1.169 84 A CA 2.003 53.973 52.037 -0.111 0.000 0.635 84 A CB -0.732 18.222 19.000 -0.077 0.000 0.810 84 A HN 0.497 nan 8.150 nan 0.000 0.446 85 M N -0.052 119.435 119.600 -0.189 0.000 2.066 85 M HA -0.123 4.357 4.480 0.000 0.000 0.259 85 M C 2.246 178.398 176.300 -0.246 0.000 1.074 85 M CA 2.348 57.534 55.300 -0.190 0.000 1.114 85 M CB -0.639 31.870 32.600 -0.152 0.000 1.306 85 M HN 0.308 nan 8.290 nan 0.000 0.411 86 V N 0.982 120.645 119.914 -0.417 0.000 2.280 86 V HA -0.415 3.705 4.120 0.000 0.000 0.258 86 V C 2.515 178.467 176.094 -0.236 0.000 1.081 86 V CA 3.031 65.125 62.300 -0.343 0.000 1.070 86 V CB -1.404 30.170 31.823 -0.415 0.000 0.666 86 V HN 0.642 nan 8.190 nan 0.000 0.450 87 R N -0.401 119.965 120.500 -0.223 0.000 2.119 87 R HA -0.238 4.102 4.340 0.000 0.000 0.246 87 R C 2.182 178.366 176.300 -0.193 0.000 1.146 87 R CA 3.014 58.993 56.100 -0.202 0.000 0.962 87 R CB -0.595 29.611 30.300 -0.157 0.000 0.863 87 R HN 0.822 nan 8.270 nan 0.000 0.442 88 M N -0.687 118.819 119.600 -0.156 0.000 2.659 88 M HA 0.153 4.633 4.480 0.000 0.000 0.243 88 M C 2.345 178.574 176.300 -0.117 0.000 1.111 88 M CA 2.050 57.276 55.300 -0.124 0.000 1.070 88 M CB -1.259 31.284 32.600 -0.095 0.000 1.525 88 M HN 0.506 nan 8.290 nan 0.000 0.517 89 S N -0.015 115.604 115.700 -0.136 0.000 2.478 89 S HA 0.421 4.891 4.470 0.000 0.000 0.222 89 S C 1.446 175.970 174.600 -0.127 0.000 1.008 89 S CA 0.834 58.974 58.200 -0.099 0.000 0.928 89 S CB -0.372 62.781 63.200 -0.078 0.000 0.781 89 S HN 1.118 nan 8.310 nan 0.000 0.518 90 Q N 1.816 121.472 119.800 -0.240 0.000 2.369 90 Q HA 0.452 4.793 4.340 0.000 0.000 0.247 90 Q C 0.719 176.508 176.000 -0.352 0.000 1.083 90 Q CA -0.228 55.315 55.803 -0.432 0.000 0.905 90 Q CB -0.493 27.767 28.738 -0.797 0.000 1.305 90 Q HN 0.571 nan 8.270 nan 0.000 0.465 91 N N 2.131 120.749 118.700 -0.137 0.000 2.094 91 N HA -0.143 4.598 4.740 0.000 0.000 0.191 91 N C 1.143 176.689 175.510 0.060 0.000 1.023 91 N CA 2.086 55.140 53.050 0.008 0.000 0.857 91 N CB 0.040 38.598 38.487 0.118 0.000 1.013 91 N HN 0.954 nan 8.380 nan 0.000 0.426 92 W N -0.879 120.432 121.300 0.020 0.000 3.314 92 W HA 0.427 5.087 4.660 0.000 0.000 0.413 92 W C 0.770 177.308 176.519 0.032 0.000 1.007 92 W CA 0.270 57.632 57.345 0.028 0.000 1.881 92 W CB -1.310 28.163 29.460 0.021 0.000 0.928 92 W HN 0.143 nan 8.180 nan 0.000 0.818 93 K N 0.005 120.305 120.400 -0.166 0.000 2.556 93 K HA 0.180 4.500 4.320 0.000 0.000 0.201 93 K C 0.559 177.124 176.600 -0.058 0.000 1.423 93 K CA 1.006 57.190 56.287 -0.171 0.000 1.010 93 K CB -0.631 31.655 32.500 -0.357 0.000 1.409 93 K HN 0.279 nan 8.250 nan 0.000 0.538 94 N N -0.407 118.257 118.700 -0.061 0.000 2.619 94 N HA 0.599 5.339 4.740 0.000 0.000 0.294 94 N C 1.275 176.782 175.510 -0.004 0.000 1.279 94 N CA 0.463 53.495 53.050 -0.031 0.000 0.867 94 N CB 0.914 39.371 38.487 -0.050 0.000 1.329 94 N HN 0.674 nan 8.380 nan 0.000 0.557 95 R N -0.673 119.818 120.500 -0.014 0.000 2.041 95 R HA 0.550 4.890 4.340 0.000 0.000 0.221 95 R C 1.452 177.748 176.300 -0.007 0.000 1.196 95 R CA 1.724 57.818 56.100 -0.009 0.000 0.969 95 R CB -1.528 28.753 30.300 -0.031 0.000 0.858 95 R HN 1.220 nan 8.270 nan 0.000 0.444 96 E N 0.652 120.843 120.200 -0.015 0.000 2.105 96 E HA 0.622 4.972 4.350 0.000 0.000 0.285 96 E C 0.127 176.715 176.600 -0.020 0.000 1.055 96 E CA -0.035 56.357 56.400 -0.013 0.000 0.843 96 E CB -0.511 29.181 29.700 -0.014 0.000 1.067 96 E HN 1.214 nan 8.360 nan 0.000 0.398 97 I N 1.786 122.345 120.570 -0.018 0.000 2.483 97 I HA 0.541 4.711 4.170 0.000 0.000 0.291 97 I C 1.599 177.697 176.117 -0.031 0.000 1.112 97 I CA 0.443 61.725 61.300 -0.031 0.000 1.350 97 I CB -0.205 37.780 38.000 -0.024 0.000 1.419 97 I HN 1.202 nan 8.210 nan 0.000 0.523 98 L N 4.642 125.842 121.223 -0.039 0.000 2.682 98 L HA 0.745 5.085 4.340 0.000 0.000 0.240 98 L C 0.614 177.459 176.870 -0.041 0.000 1.178 98 L CA 0.949 55.767 54.840 -0.037 0.000 0.970 98 L CB -1.751 40.286 42.059 -0.036 0.000 1.179 98 L HN 2.321 nan 8.230 nan 0.000 0.435 99 V N -2.291 117.600 119.914 -0.038 0.000 2.871 99 V HA 0.694 4.815 4.120 0.000 0.000 0.283 99 V C -0.495 175.590 176.094 -0.014 0.000 1.422 99 V CA -0.078 62.203 62.300 -0.032 0.000 0.943 99 V CB 0.620 32.422 31.823 -0.036 0.000 1.125 99 V HN 0.813 nan 8.190 nan 0.000 0.440 100 E N 3.219 123.419 120.200 0.002 0.000 2.174 100 E HA 1.046 5.396 4.350 0.000 0.000 0.282 100 E C -0.158 176.513 176.600 0.119 0.000 0.992 100 E CA 0.201 56.632 56.400 0.051 0.000 0.803 100 E CB 1.655 31.387 29.700 0.054 0.000 1.090 100 E HN 2.667 nan 8.360 nan 0.000 0.396 101 M N -0.298 119.387 119.600 0.143 0.000 2.861 101 M HA 0.967 5.447 4.480 0.000 0.000 0.294 101 M C 0.301 176.709 176.300 0.180 0.000 1.185 101 M CA -0.164 55.254 55.300 0.196 0.000 0.809 101 M CB 0.954 33.627 32.600 0.122 0.000 1.722 101 M HN 1.914 nan 8.290 nan 0.000 0.496 102 H N -1.192 117.938 119.070 0.100 0.000 3.083 102 H HA 0.730 5.287 4.556 0.000 0.000 0.339 102 H C 0.310 175.635 175.328 -0.005 0.000 1.020 102 H CA -0.519 55.515 56.048 -0.024 0.000 1.360 102 H CB 1.095 30.692 29.762 -0.275 0.000 1.811 102 H HN 2.628 nan 8.280 nan 0.000 0.493 103 G N -0.075 108.732 108.800 0.011 0.000 2.370 103 G HA2 0.508 4.468 3.960 0.000 0.000 0.225 103 G HA3 0.508 4.468 3.960 0.000 0.000 0.225 103 G C 0.346 175.261 174.900 0.025 0.000 1.109 103 G CA 0.996 46.106 45.100 0.017 0.000 0.871 103 G HN 2.493 nan 8.290 nan 0.000 0.498 104 N N -2.738 115.979 118.700 0.028 0.000 3.038 104 N HA 0.271 5.011 4.740 0.000 0.000 0.257 104 N C 1.574 177.122 175.510 0.063 0.000 1.098 104 N CA 1.863 54.934 53.050 0.036 0.000 0.669 104 N CB -2.163 36.326 38.487 0.004 0.000 1.007 104 N HN 2.099 nan 8.380 nan 0.000 0.574 105 N N -0.545 118.200 118.700 0.075 0.000 2.018 105 N HA 0.500 5.240 4.740 0.000 0.000 0.196 105 N C 2.044 177.611 175.510 0.094 0.000 1.043 105 N CA 2.736 55.829 53.050 0.072 0.000 0.856 105 N CB -0.041 38.492 38.487 0.078 0.000 1.042 105 N HN 2.651 nan 8.380 nan 0.000 0.423 106 G N -3.440 105.463 108.800 0.171 0.000 2.220 106 G HA2 0.607 4.567 3.960 0.000 0.000 0.232 106 G HA3 0.607 4.567 3.960 0.000 0.000 0.232 106 G C -0.310 174.821 174.900 0.385 0.000 1.680 106 G CA 0.311 45.541 45.100 0.218 0.000 0.922 106 G HN 1.225 nan 8.290 nan 0.000 0.723 107 S N 0.115 115.938 115.700 0.205 0.000 2.569 107 S HA 0.651 5.121 4.470 0.000 0.000 0.274 107 S C 2.116 176.660 174.600 -0.093 0.000 1.353 107 S CA 1.118 59.344 58.200 0.043 0.000 1.023 107 S CB 0.335 63.514 63.200 -0.034 0.000 0.876 107 S HN 2.363 nan 8.310 nan 0.000 0.540 108 M N 0.450 119.587 119.600 -0.772 0.000 2.700 108 M HA 0.296 4.776 4.480 0.000 0.000 0.249 108 M C 1.252 177.327 176.300 -0.375 0.000 1.082 108 M CA 1.953 56.594 55.300 -1.098 0.000 1.077 108 M CB -2.031 29.852 32.600 -1.195 0.000 1.477 108 M HN 1.040 nan 8.290 nan 0.000 0.529 109 D N 0.244 120.517 120.400 -0.212 0.000 2.706 109 D HA 0.455 5.096 4.640 0.000 0.000 0.236 109 D C 1.171 177.451 176.300 -0.033 0.000 1.231 109 D CA 0.366 54.301 54.000 -0.107 0.000 0.828 109 D CB -1.355 39.389 40.800 -0.093 0.000 1.015 109 D HN 1.863 nan 8.370 nan 0.000 0.484 110 G N -0.062 108.743 108.800 0.009 0.000 2.381 110 G HA2 0.300 4.260 3.960 0.000 0.000 0.281 110 G HA3 0.300 4.260 3.960 0.000 0.000 0.281 110 G C -0.053 174.879 174.900 0.053 0.000 0.984 110 G CA 0.346 45.477 45.100 0.050 0.000 1.339 110 G HN 1.221 nan 8.290 nan 0.000 0.485 111 D N 2.706 123.160 120.400 0.090 0.000 2.440 111 D HA 0.684 5.324 4.640 0.000 0.000 0.239 111 D C -1.813 174.538 176.300 0.085 0.000 1.084 111 D CA -1.469 52.577 54.000 0.077 0.000 0.843 111 D CB 0.977 41.827 40.800 0.082 0.000 1.097 111 D HN 0.315 nan 8.370 nan 0.000 0.531 112 P HA 0.259 nan 4.420 nan 0.000 0.261 112 P C -2.285 175.052 177.300 0.060 0.000 1.203 112 P CA -0.536 62.600 63.100 0.060 0.000 0.767 112 P CB 0.352 32.081 31.700 0.047 0.000 0.785 113 P HA 0.338 nan 4.420 nan 0.000 0.276 113 P C -0.725 176.649 177.300 0.123 0.000 1.244 113 P CA -0.535 62.617 63.100 0.087 0.000 0.801 113 P CB 0.777 32.525 31.700 0.080 0.000 1.006 114 A N 1.371 124.269 122.820 0.130 0.000 2.302 114 A HA 0.627 4.947 4.320 0.000 0.000 0.285 114 A C 0.562 178.327 177.584 0.301 0.000 1.105 114 A CA -0.218 51.917 52.037 0.163 0.000 0.816 114 A CB 0.012 19.000 19.000 -0.021 0.000 1.067 114 A HN 0.677 nan 8.150 nan 0.000 0.489 115 A N 0.512 123.499 122.820 0.279 0.000 2.377 115 A HA 0.372 4.692 4.320 0.000 0.000 0.274 115 A C 1.863 179.374 177.584 -0.121 0.000 1.178 115 A CA 1.051 53.139 52.037 0.084 0.000 0.836 115 A CB -0.652 18.369 19.000 0.034 0.000 1.111 115 A HN 2.211 nan 8.150 nan 0.000 0.517 116 M N -0.601 118.697 119.600 -0.503 0.000 2.530 116 M HA 0.049 4.529 4.480 0.000 0.000 0.261 116 M C 2.184 178.345 176.300 -0.233 0.000 1.067 116 M CA 2.960 57.921 55.300 -0.565 0.000 1.071 116 M CB -2.490 29.786 32.600 -0.540 0.000 1.405 116 M HN 1.316 nan 8.290 nan 0.000 0.478 117 R N -1.581 118.782 120.500 -0.229 0.000 2.307 117 R HA 0.158 4.498 4.340 0.000 0.000 0.199 117 R C 1.497 177.563 176.300 -0.391 0.000 1.000 117 R CA 1.779 57.659 56.100 -0.366 0.000 1.023 117 R CB -1.126 28.846 30.300 -0.547 0.000 0.908 117 R HN 0.908 nan 8.270 nan 0.000 0.473 118 Y N -1.346 118.941 120.300 -0.021 0.000 2.723 118 Y HA 0.364 4.914 4.550 0.000 0.000 0.272 118 Y C 1.900 177.818 175.900 0.030 0.000 1.142 118 Y CA -0.057 58.048 58.100 0.009 0.000 1.217 118 Y CB 0.079 38.551 38.460 0.020 0.000 1.391 118 Y HN 0.286 nan 8.280 nan 0.000 0.479 119 T N 1.347 116.042 114.554 0.234 0.000 2.901 119 T HA 0.521 4.871 4.350 0.000 0.000 0.301 119 T C 0.134 174.930 174.700 0.160 0.000 1.012 119 T CA 0.383 62.606 62.100 0.205 0.000 1.135 119 T CB -0.171 68.879 68.868 0.303 0.000 0.936 119 T HN 0.307 nan 8.240 nan 0.000 0.539 120 E N 0.475 120.760 120.200 0.140 0.000 2.187 120 E HA 0.791 5.142 4.350 0.000 0.000 0.268 120 E C -0.274 176.469 176.600 0.239 0.000 0.896 120 E CA -0.454 56.042 56.400 0.161 0.000 0.766 120 E CB 1.468 31.242 29.700 0.124 0.000 1.142 120 E HN 1.449 nan 8.360 nan 0.000 0.408 121 A N 1.748 124.709 122.820 0.236 0.000 2.507 121 A HA 1.035 5.355 4.320 0.000 0.000 0.284 121 A C -0.153 177.496 177.584 0.108 0.000 1.281 121 A CA -0.296 51.871 52.037 0.217 0.000 0.744 121 A CB 1.766 20.851 19.000 0.141 0.000 1.332 121 A HN 0.974 nan 8.150 nan 0.000 0.454 122 R N -2.422 118.083 120.500 0.010 0.000 2.824 122 R HA 0.501 4.841 4.340 0.000 0.000 0.267 122 R C -1.530 174.715 176.300 -0.091 0.000 1.035 122 R CA -0.139 55.900 56.100 -0.102 0.000 0.887 122 R CB 0.286 30.392 30.300 -0.323 0.000 1.262 122 R HN 1.632 nan 8.270 nan 0.000 0.487 123 L N 1.329 122.497 121.223 -0.093 0.000 2.426 123 L HA 0.722 5.062 4.340 0.000 0.000 0.271 123 L C 0.870 177.691 176.870 -0.082 0.000 1.169 123 L CA 0.786 55.580 54.840 -0.077 0.000 0.836 123 L CB -0.010 42.003 42.059 -0.078 0.000 1.112 123 L HN 0.975 nan 8.230 nan 0.000 0.465 124 S N 0.926 116.591 115.700 -0.059 0.000 2.713 124 S HA 0.672 5.142 4.470 0.000 0.000 0.283 124 S C 1.241 175.816 174.600 -0.043 0.000 1.161 124 S CA 0.442 58.613 58.200 -0.048 0.000 0.999 124 S CB 0.243 63.425 63.200 -0.030 0.000 1.039 124 S HN 1.739 nan 8.310 nan 0.000 0.548 125 E N 0.563 120.744 120.200 -0.032 0.000 1.987 125 E HA -0.044 4.306 4.350 0.000 0.000 0.214 125 E C 2.389 178.975 176.600 -0.023 0.000 1.012 125 E CA 2.992 59.376 56.400 -0.027 0.000 0.881 125 E CB -1.941 27.749 29.700 -0.016 0.000 0.806 125 E HN 1.796 nan 8.360 nan 0.000 0.516 126 I N 1.317 121.877 120.570 -0.016 0.000 2.290 126 I HA 0.027 4.197 4.170 0.000 0.000 0.253 126 I C 3.021 179.127 176.117 -0.018 0.000 1.112 126 I CA 3.501 64.793 61.300 -0.014 0.000 1.377 126 I CB -2.003 35.991 38.000 -0.010 0.000 1.060 126 I HN 0.871 nan 8.210 nan 0.000 0.428 127 A N 0.677 123.482 122.820 -0.025 0.000 1.894 127 A HA -0.129 4.191 4.320 0.000 0.000 0.220 127 A C 2.928 180.490 177.584 -0.037 0.000 1.237 127 A CA 3.202 55.219 52.037 -0.033 0.000 0.660 127 A CB -1.815 17.160 19.000 -0.041 0.000 0.835 127 A HN 1.580 nan 8.150 nan 0.000 0.461 128 G N -1.803 106.973 108.800 -0.040 0.000 2.802 128 G HA2 -0.295 3.665 3.960 0.000 0.000 0.222 128 G HA3 -0.295 3.665 3.960 0.000 0.000 0.222 128 G C 1.698 176.579 174.900 -0.033 0.000 1.248 128 G CA 3.675 48.750 45.100 -0.041 0.000 0.787 128 G HN 1.562 nan 8.290 nan 0.000 0.643 129 Y N -0.416 119.872 120.300 -0.021 0.000 1.649 129 Y HA -0.212 4.338 4.550 0.000 0.000 0.140 129 Y C 3.814 179.706 175.900 -0.013 0.000 0.931 129 Y CA 4.548 62.642 58.100 -0.009 0.000 0.698 129 Y CB -1.538 36.923 38.460 0.002 0.000 0.625 129 Y HN 1.198 nan 8.280 nan 0.000 0.666 130 L N 0.082 121.299 121.223 -0.010 0.000 2.034 130 L HA 0.068 4.408 4.340 0.000 0.000 0.217 130 L C 3.154 180.007 176.870 -0.027 0.000 1.077 130 L CA 4.315 59.146 54.840 -0.014 0.000 0.769 130 L CB -2.012 40.041 42.059 -0.011 0.000 0.890 130 L HN 1.987 nan 8.230 nan 0.000 0.435 131 L N -0.429 120.773 121.223 -0.036 0.000 2.718 131 L HA 0.628 4.968 4.340 0.000 0.000 0.242 131 L C 1.890 178.728 176.870 -0.053 0.000 1.203 131 L CA 1.236 56.045 54.840 -0.051 0.000 1.011 131 L CB -2.428 39.582 42.059 -0.082 0.000 1.250 131 L HN 1.111 nan 8.230 nan 0.000 0.437 132 Q N -0.500 119.278 119.800 -0.038 0.000 3.041 132 Q HA 0.481 4.821 4.340 0.000 0.000 0.372 132 Q C 0.564 176.549 176.000 -0.025 0.000 1.241 132 Q CA 1.048 56.832 55.803 -0.032 0.000 1.010 132 Q CB -0.739 27.986 28.738 -0.021 0.000 1.467 132 Q HN 1.707 nan 8.270 nan 0.000 0.462 133 D N -2.422 117.961 120.400 -0.029 0.000 4.398 133 D HA 0.151 4.791 4.640 0.000 0.000 0.135 133 D C 1.422 177.708 176.300 -0.024 0.000 0.416 133 D CA 0.562 54.551 54.000 -0.018 0.000 0.595 133 D CB -2.087 38.706 40.800 -0.012 0.000 1.645 133 D HN 1.235 nan 8.370 nan 0.000 0.054 134 I N 0.074 120.626 120.570 -0.030 0.000 2.236 134 I HA 0.166 4.336 4.170 0.000 0.000 0.249 134 I C 2.881 178.979 176.117 -0.032 0.000 1.102 134 I CA 4.045 65.334 61.300 -0.019 0.000 1.365 134 I CB -2.042 35.956 38.000 -0.004 0.000 1.051 134 I HN 1.243 nan 8.210 nan 0.000 0.420 135 E N 0.618 120.798 120.200 -0.034 0.000 2.119 135 E HA -0.258 4.092 4.350 0.000 0.000 0.221 135 E C 1.817 178.400 176.600 -0.029 0.000 1.062 135 E CA 3.505 59.892 56.400 -0.020 0.000 0.894 135 E CB -1.492 28.210 29.700 0.003 0.000 0.785 135 E HN 1.528 nan 8.360 nan 0.000 0.472 136 K N 0.436 120.822 120.400 -0.023 0.000 2.362 136 K HA 0.467 4.788 4.320 0.000 0.000 0.245 136 K C 0.669 177.080 176.600 -0.314 0.000 1.040 136 K CA 0.211 56.417 56.287 -0.135 0.000 0.961 136 K CB -0.035 32.552 32.500 0.144 0.000 1.252 136 K HN 0.355 nan 8.250 nan 0.000 0.503 137 K N 1.824 121.826 120.400 -0.663 0.000 3.245 137 K HA 0.096 4.416 4.320 0.000 0.000 0.285 137 K C 1.345 177.811 176.600 -0.224 0.000 1.156 137 K CA 0.496 56.508 56.287 -0.457 0.000 1.162 137 K CB -1.370 30.776 32.500 -0.592 0.000 1.365 137 K HN 0.817 nan 8.250 nan 0.000 0.316 138 T N 0.589 115.057 114.554 -0.143 0.000 2.995 138 T HA 0.166 4.516 4.350 0.000 0.000 0.216 138 T C 1.135 175.790 174.700 -0.074 0.000 1.000 138 T CA 0.920 62.974 62.100 -0.077 0.000 2.118 138 T CB -0.384 68.452 68.868 -0.053 0.000 1.401 138 T HN 0.227 nan 8.240 nan 0.000 0.389 139 V N 1.999 121.874 119.914 -0.065 0.000 2.843 139 V HA 0.481 4.601 4.120 0.000 0.000 0.305 139 V C -2.246 173.810 176.094 -0.063 0.000 1.065 139 V CA -1.342 60.922 62.300 -0.061 0.000 1.116 139 V CB -0.405 31.386 31.823 -0.055 0.000 0.968 139 V HN 0.453 nan 8.190 nan 0.000 0.487 140 P HA 0.501 nan 4.420 nan 0.000 0.280 140 P C -0.452 176.811 177.300 -0.063 0.000 1.300 140 P CA 0.483 63.549 63.100 -0.058 0.000 0.785 140 P CB 0.359 32.041 31.700 -0.029 0.000 0.874 141 F N 1.545 121.436 119.950 -0.097 0.000 2.399 141 F HA 0.736 5.263 4.527 0.000 0.000 0.334 141 F C 0.512 176.216 175.800 -0.160 0.000 1.097 141 F CA -0.900 57.029 58.000 -0.118 0.000 1.076 141 F CB 0.724 39.645 39.000 -0.132 0.000 1.162 141 F HN 0.543 nan 8.300 nan 0.000 0.495 142 A N 1.489 124.230 122.820 -0.133 0.000 3.200 142 A HA 0.797 5.117 4.320 0.000 0.000 0.208 142 A C -0.870 176.614 177.584 -0.166 0.000 1.360 142 A CA -0.826 51.137 52.037 -0.124 0.000 0.892 142 A CB 0.311 19.315 19.000 0.007 0.000 1.600 142 A HN 1.042 nan 8.150 nan 0.000 0.501 143 W N -1.479 119.813 121.300 -0.013 0.000 2.448 143 W HA 0.484 5.145 4.660 0.000 0.000 0.339 143 W C 0.890 177.378 176.519 -0.052 0.000 1.124 143 W CA 0.386 57.709 57.345 -0.036 0.000 1.262 143 W CB 0.696 30.137 29.460 -0.032 0.000 1.251 143 W HN 1.038 nan 8.180 nan 0.000 0.597 144 N N 1.567 120.436 118.700 0.281 0.000 2.340 144 N HA 0.070 4.810 4.740 0.000 0.000 0.236 144 N C 0.288 175.803 175.510 0.009 0.000 1.296 144 N CA 0.549 53.580 53.050 -0.032 0.000 0.896 144 N CB 0.071 38.407 38.487 -0.251 0.000 1.127 144 N HN 0.542 nan 8.380 nan 0.000 0.442 145 F N -1.724 118.209 119.950 -0.029 0.000 2.149 145 F HA 0.151 4.678 4.527 0.000 0.000 0.294 145 F C 2.367 178.125 175.800 -0.070 0.000 1.095 145 F CA 1.364 59.341 58.000 -0.039 0.000 1.276 145 F CB -0.808 38.166 39.000 -0.043 0.000 1.023 145 F HN 0.469 nan 8.300 nan 0.000 0.480 146 D N -0.158 119.925 120.400 -0.527 0.000 2.311 146 D HA -0.127 4.513 4.640 0.000 0.000 0.212 146 D C 0.809 176.972 176.300 -0.228 0.000 0.972 146 D CA 1.393 55.206 54.000 -0.313 0.000 0.887 146 D CB -0.924 39.593 40.800 -0.471 0.000 0.915 146 D HN 0.474 nan 8.370 nan 0.000 0.497 147 D N -2.875 117.388 120.400 -0.229 0.000 2.947 147 D HA -0.129 4.512 4.640 0.000 0.000 0.224 147 D C 1.371 177.574 176.300 -0.161 0.000 1.132 147 D CA 1.462 55.321 54.000 -0.234 0.000 0.801 147 D CB -1.716 38.869 40.800 -0.358 0.000 1.097 147 D HN 0.765 nan 8.370 nan 0.000 0.431 148 T N -1.521 112.951 114.554 -0.136 0.000 3.356 148 T HA 0.439 4.789 4.350 0.000 0.000 0.220 148 T C 1.112 175.830 174.700 0.030 0.000 0.963 148 T CA 1.546 63.595 62.100 -0.086 0.000 1.540 148 T CB -0.176 68.585 68.868 -0.177 0.000 1.320 148 T HN 0.402 nan 8.240 nan 0.000 0.448 149 E N 0.302 120.450 120.200 -0.086 0.000 2.605 149 E HA 0.596 4.946 4.350 0.000 0.000 0.255 149 E C 0.148 176.755 176.600 0.012 0.000 1.369 149 E CA 0.065 56.444 56.400 -0.034 0.000 1.017 149 E CB -0.622 29.023 29.700 -0.091 0.000 1.086 149 E HN 1.044 nan 8.360 nan 0.000 0.605 150 K N -0.687 119.688 120.400 -0.042 0.000 2.208 150 K HA 0.770 5.091 4.320 0.000 0.000 0.247 150 K C 0.034 176.615 176.600 -0.032 0.000 0.953 150 K CA 0.004 56.218 56.287 -0.122 0.000 0.837 150 K CB 0.958 33.233 32.500 -0.375 0.000 1.131 150 K HN 1.284 nan 8.250 nan 0.000 0.431 151 E N 1.778 121.959 120.200 -0.032 0.000 2.238 151 E HA 0.694 5.044 4.350 0.000 0.000 0.267 151 E C -2.949 173.580 176.600 -0.118 0.000 0.887 151 E CA -2.032 54.355 56.400 -0.023 0.000 0.769 151 E CB 1.480 31.305 29.700 0.208 0.000 1.187 151 E HN 0.544 nan 8.360 nan 0.000 0.416 152 P HA 0.423 nan 4.420 nan 0.000 0.279 152 P C -0.148 177.123 177.300 -0.049 0.000 1.239 152 P CA 0.227 63.260 63.100 -0.111 0.000 0.789 152 P CB 1.552 33.200 31.700 -0.087 0.000 0.933 153 T N 1.320 115.860 114.554 -0.024 0.000 3.598 153 T HA 0.548 4.898 4.350 0.000 0.000 0.343 153 T C 0.367 175.062 174.700 -0.007 0.000 1.697 153 T CA -0.195 61.908 62.100 0.004 0.000 1.247 153 T CB -1.401 67.485 68.868 0.029 0.000 1.210 153 T HN 0.647 nan 8.240 nan 0.000 0.820 154 V N -0.457 119.449 119.914 -0.013 0.000 3.136 154 V HA 0.363 4.483 4.120 0.000 0.000 0.448 154 V C 0.328 176.401 176.094 -0.035 0.000 0.682 154 V CA -0.488 61.795 62.300 -0.028 0.000 1.979 154 V CB -2.191 29.605 31.823 -0.045 0.000 2.455 154 V HN 1.914 nan 8.190 nan 0.000 0.492 155 L N 5.196 126.406 121.223 -0.023 0.000 2.490 155 L HA 0.715 5.056 4.340 0.000 0.000 0.274 155 L C 0.105 176.942 176.870 -0.055 0.000 1.201 155 L CA -0.144 54.685 54.840 -0.018 0.000 0.869 155 L CB -0.620 41.440 42.059 0.002 0.000 1.123 155 L HN 0.828 nan 8.230 nan 0.000 0.484 156 P HA 0.231 nan 4.420 nan 0.000 0.216 156 P C 0.451 177.662 177.300 -0.148 0.000 1.153 156 P CA 1.596 64.633 63.100 -0.105 0.000 0.844 156 P CB 0.016 31.669 31.700 -0.078 0.000 0.787 157 A N -2.081 120.684 122.820 -0.093 0.000 2.435 157 A HA 0.190 4.510 4.320 0.000 0.000 0.686 157 A C 1.008 178.580 177.584 -0.020 0.000 0.138 157 A CA -0.127 51.871 52.037 -0.064 0.000 0.026 157 A CB -1.679 17.262 19.000 -0.099 0.000 3.973 157 A HN 0.295 nan 8.150 nan 0.000 0.548 158 A N 3.599 126.439 122.820 0.033 0.000 1.843 158 A HA 0.570 4.890 4.320 0.000 0.000 0.213 158 A C 1.626 179.304 177.584 0.157 0.000 1.239 158 A CA 1.923 54.008 52.037 0.080 0.000 0.606 158 A CB -0.638 18.386 19.000 0.039 0.000 0.903 158 A HN 2.523 nan 8.150 nan 0.000 0.455 159 F N 0.507 120.517 119.950 0.101 0.000 2.472 159 F HA 0.538 5.066 4.527 0.000 0.000 0.364 159 F C -1.990 173.891 175.800 0.136 0.000 1.090 159 F CA -2.207 55.842 58.000 0.082 0.000 1.188 159 F CB -0.675 38.343 39.000 0.031 0.000 1.105 159 F HN 0.165 nan 8.300 nan 0.000 0.536 160 P HA 0.118 nan 4.420 nan 0.000 0.251 160 P C 1.407 178.749 177.300 0.070 0.000 1.624 160 P CA 1.191 64.332 63.100 0.068 0.000 0.907 160 P CB -0.959 30.524 31.700 -0.361 0.000 1.867 161 N N 0.252 119.010 118.700 0.096 0.000 2.313 161 N HA -0.330 4.411 4.740 0.000 0.000 0.196 161 N C 1.797 177.323 175.510 0.027 0.000 0.995 161 N CA 2.306 55.380 53.050 0.041 0.000 0.899 161 N CB -1.386 37.121 38.487 0.035 0.000 0.977 161 N HN 0.298 nan 8.380 nan 0.000 0.451 162 L N -1.380 119.878 121.223 0.058 0.000 2.044 162 L HA 0.594 4.934 4.340 0.000 0.000 0.205 162 L C 3.149 180.019 176.870 0.000 0.000 1.075 162 L CA 2.588 57.453 54.840 0.042 0.000 0.747 162 L CB -1.467 40.646 42.059 0.091 0.000 0.903 162 L HN 1.144 nan 8.230 nan 0.000 0.435 163 L N -1.716 119.491 121.223 -0.027 0.000 2.693 163 L HA 0.753 5.093 4.340 0.000 0.000 0.235 163 L C 2.381 179.208 176.870 -0.072 0.000 1.127 163 L CA 1.338 56.147 54.840 -0.052 0.000 0.914 163 L CB -0.974 41.046 42.059 -0.065 0.000 1.193 163 L HN 0.710 nan 8.230 nan 0.000 0.502 164 V N -1.435 118.441 119.914 -0.065 0.000 3.541 164 V HA 0.286 4.406 4.120 0.000 0.000 0.267 164 V C 0.875 176.931 176.094 -0.063 0.000 1.213 164 V CA 1.014 63.272 62.300 -0.070 0.000 1.149 164 V CB -0.315 31.474 31.823 -0.057 0.000 0.822 164 V HN 0.662 nan 8.190 nan 0.000 0.462 177 D N -0.263 120.147 120.400 0.016 0.000 2.964 177 D HA 0.999 5.639 4.640 0.000 0.000 0.234 177 D C -0.272 176.044 176.300 0.026 0.000 1.223 177 D CA 0.088 54.102 54.000 0.024 0.000 0.889 177 D CB 1.270 42.090 40.800 0.034 0.000 1.609 177 D HN 2.009 nan 8.370 nan 0.000 0.523 178 I N 0.642 121.227 120.570 0.025 0.000 2.529 178 I HA 0.789 4.959 4.170 0.000 0.000 0.284 178 I C -3.047 173.078 176.117 0.014 0.000 1.088 178 I CA -2.027 59.283 61.300 0.016 0.000 1.062 178 I CB 1.481 39.482 38.000 0.002 0.000 1.218 178 I HN 0.395 nan 8.210 nan 0.000 0.442 179 P HA 0.649 nan 4.420 nan 0.000 0.281 179 P C -2.672 174.526 177.300 -0.170 0.000 1.249 179 P CA -1.369 61.726 63.100 -0.008 0.000 0.810 179 P CB 0.346 32.097 31.700 0.085 0.000 1.008 180 P HA 0.061 nan 4.420 nan 0.000 0.267 180 P C 0.469 177.580 177.300 -0.316 0.000 1.195 180 P CA 0.939 63.876 63.100 -0.272 0.000 0.773 180 P CB 0.128 31.643 31.700 -0.308 0.000 0.837 181 H N -1.645 117.306 119.070 -0.198 0.000 3.726 181 H HA 0.285 4.842 4.556 0.000 0.000 0.262 181 H C 0.340 175.601 175.328 -0.112 0.000 1.181 181 H CA 0.443 56.393 56.048 -0.163 0.000 1.143 181 H CB -0.587 29.102 29.762 -0.122 0.000 1.627 181 H HN 0.620 nan 8.280 nan 0.000 0.750 182 N N -1.727 116.913 118.700 -0.099 0.000 3.779 182 N HA -0.004 4.736 4.740 0.000 0.000 0.279 182 N C 1.522 177.000 175.510 -0.055 0.000 2.052 182 N CA 1.038 54.048 53.050 -0.066 0.000 2.429 182 N CB -2.119 36.334 38.487 -0.057 0.000 0.554 182 N HN 1.892 nan 8.380 nan 0.000 0.551 183 L N 1.778 122.974 121.223 -0.046 0.000 2.123 183 L HA 0.001 4.341 4.340 0.000 0.000 0.217 183 L C 3.280 180.127 176.870 -0.040 0.000 1.081 183 L CA 3.800 58.613 54.840 -0.045 0.000 0.772 183 L CB -2.424 39.617 42.059 -0.030 0.000 0.890 183 L HN 1.998 nan 8.230 nan 0.000 0.437 184 A N -0.591 122.213 122.820 -0.027 0.000 1.849 184 A HA -0.112 4.208 4.320 0.000 0.000 0.217 184 A C 2.495 180.073 177.584 -0.009 0.000 1.202 184 A CA 3.218 55.246 52.037 -0.014 0.000 0.629 184 A CB -1.224 17.771 19.000 -0.008 0.000 0.834 184 A HN 1.188 nan 8.150 nan 0.000 0.447 185 E N -0.801 119.393 120.200 -0.010 0.000 2.150 185 E HA 0.151 4.501 4.350 0.000 0.000 0.193 185 E C 2.211 178.801 176.600 -0.016 0.000 0.985 185 E CA 1.858 58.265 56.400 0.011 0.000 0.814 185 E CB -1.542 28.163 29.700 0.008 0.000 0.752 185 E HN 1.164 nan 8.360 nan 0.000 0.466 186 V N 1.065 120.945 119.914 -0.057 0.000 2.255 186 V HA 0.132 4.252 4.120 0.000 0.000 0.243 186 V C 3.063 179.076 176.094 -0.134 0.000 1.038 186 V CA 3.340 65.578 62.300 -0.103 0.000 1.008 186 V CB -0.970 30.778 31.823 -0.125 0.000 0.645 186 V HN 0.719 nan 8.190 nan 0.000 0.449 187 I N 0.760 121.261 120.570 -0.115 0.000 2.756 187 I HA 0.017 4.187 4.170 0.000 0.000 0.262 187 I C 2.215 178.269 176.117 -0.104 0.000 1.225 187 I CA 2.768 63.998 61.300 -0.116 0.000 1.472 187 I CB -2.064 35.891 38.000 -0.076 0.000 1.094 187 I HN 0.665 nan 8.210 nan 0.000 0.454 188 D N 0.472 120.823 120.400 -0.082 0.000 2.084 188 D HA 0.058 4.698 4.640 0.000 0.000 0.196 188 D C 2.496 178.627 176.300 -0.281 0.000 0.985 188 D CA 2.070 56.023 54.000 -0.078 0.000 0.826 188 D CB -0.676 40.153 40.800 0.049 0.000 0.978 188 D HN 0.937 nan 8.370 nan 0.000 0.456 189 A N 0.794 123.420 122.820 -0.323 0.000 1.851 189 A HA 0.207 4.527 4.320 0.000 0.000 0.216 189 A C 2.874 180.279 177.584 -0.298 0.000 1.195 189 A CA 3.216 54.960 52.037 -0.488 0.000 0.622 189 A CB -1.185 17.680 19.000 -0.225 0.000 0.831 189 A HN 1.217 nan 8.150 nan 0.000 0.444 190 A N -0.262 122.432 122.820 -0.211 0.000 1.923 190 A HA -0.149 4.171 4.320 0.000 0.000 0.222 190 A C 2.512 180.016 177.584 -0.135 0.000 1.258 190 A CA 3.943 55.874 52.037 -0.176 0.000 0.670 190 A CB -1.674 17.206 19.000 -0.200 0.000 0.834 190 A HN 1.441 nan 8.150 nan 0.000 0.470 191 V N -1.561 118.275 119.914 -0.129 0.000 2.220 191 V HA -0.335 3.785 4.120 0.000 0.000 0.250 191 V C 2.486 178.528 176.094 -0.086 0.000 1.056 191 V CA 3.072 65.318 62.300 -0.089 0.000 1.016 191 V CB -1.340 30.442 31.823 -0.069 0.000 0.639 191 V HN 0.672 nan 8.190 nan 0.000 0.446 192 Y N 0.070 120.186 120.300 -0.308 0.000 2.040 192 Y HA -0.366 4.184 4.550 0.000 0.000 0.275 192 Y C 3.074 178.870 175.900 -0.173 0.000 1.171 192 Y CA 4.452 62.382 58.100 -0.282 0.000 1.123 192 Y CB -0.220 37.911 38.460 -0.549 0.000 0.963 192 Y HN 0.509 nan 8.280 nan 0.000 0.493 193 M N 0.244 119.779 119.600 -0.107 0.000 2.124 193 M HA -0.246 4.234 4.480 0.000 0.000 0.253 193 M C 2.384 178.597 176.300 -0.145 0.000 1.077 193 M CA 3.357 58.586 55.300 -0.118 0.000 1.085 193 M CB -2.660 29.898 32.600 -0.070 0.000 1.320 193 M HN 0.546 nan 8.290 nan 0.000 0.404 194 I N 0.946 121.446 120.570 -0.118 0.000 2.032 194 I HA -0.083 4.087 4.170 0.000 0.000 0.231 194 I C 2.420 178.463 176.117 -0.122 0.000 1.035 194 I CA 3.890 65.134 61.300 -0.092 0.000 1.312 194 I CB -2.102 35.860 38.000 -0.063 0.000 1.041 194 I HN 0.774 nan 8.210 nan 0.000 0.390 195 D N -0.211 120.105 120.400 -0.140 0.000 2.263 195 D HA 0.122 4.762 4.640 0.000 0.000 0.208 195 D C 1.178 177.360 176.300 -0.197 0.000 0.971 195 D CA 1.635 55.553 54.000 -0.137 0.000 0.867 195 D CB -1.253 39.481 40.800 -0.109 0.000 0.929 195 D HN 1.680 nan 8.370 nan 0.000 0.492 196 H N -0.606 118.269 119.070 -0.324 0.000 2.762 196 H HA 0.616 5.172 4.556 0.000 0.000 0.310 196 H C -2.079 173.099 175.328 -0.250 0.000 1.004 196 H CA -1.447 54.394 56.048 -0.345 0.000 1.267 196 H CB 1.472 30.860 29.762 -0.622 0.000 1.437 196 H HN 0.055 nan 8.280 nan 0.000 0.498 197 P HA -0.078 nan 4.420 nan 0.000 0.206 197 P C 1.086 178.350 177.300 -0.061 0.000 1.209 197 P CA 2.120 65.169 63.100 -0.086 0.000 0.923 197 P CB -0.223 31.441 31.700 -0.059 0.000 0.761 198 T N -1.253 113.275 114.554 -0.044 0.000 2.761 198 T HA 0.504 4.854 4.350 0.000 0.000 0.287 198 T C -0.050 174.651 174.700 0.001 0.000 0.931 198 T CA -0.538 61.553 62.100 -0.015 0.000 1.164 198 T CB -0.559 68.304 68.868 -0.009 0.000 0.876 198 T HN 0.221 nan 8.240 nan 0.000 0.534 199 A N 2.220 125.058 122.820 0.030 0.000 2.449 199 A HA 0.875 5.195 4.320 0.000 0.000 0.302 199 A C 0.109 177.744 177.584 0.086 0.000 1.048 199 A CA -1.008 51.082 52.037 0.088 0.000 0.708 199 A CB 1.084 20.169 19.000 0.142 0.000 1.274 199 A HN 1.229 nan 8.150 nan 0.000 0.410 200 K N -0.026 120.435 120.400 0.102 0.000 2.185 200 K HA 0.656 4.976 4.320 0.000 0.000 0.271 200 K C 1.110 177.758 176.600 0.080 0.000 1.013 200 K CA 0.138 56.470 56.287 0.075 0.000 0.943 200 K CB 0.016 32.554 32.500 0.064 0.000 0.998 200 K HN 2.021 nan 8.250 nan 0.000 0.468 201 I N 0.769 121.372 120.570 0.056 0.000 2.614 201 I HA -0.034 4.136 4.170 0.000 0.000 0.258 201 I C 2.147 178.291 176.117 0.046 0.000 1.189 201 I CA 2.719 64.049 61.300 0.050 0.000 1.462 201 I CB -1.863 36.158 38.000 0.034 0.000 1.092 201 I HN 0.886 nan 8.210 nan 0.000 0.442 202 D N 0.575 120.998 120.400 0.038 0.000 2.183 202 D HA 0.043 4.683 4.640 0.000 0.000 0.205 202 D C 2.366 178.670 176.300 0.007 0.000 0.962 202 D CA 1.564 55.574 54.000 0.017 0.000 0.849 202 D CB -0.466 40.340 40.800 0.011 0.000 0.978 202 D HN 0.757 nan 8.370 nan 0.000 0.488 203 K N -0.430 119.990 120.400 0.033 0.000 2.296 203 K HA 0.563 4.883 4.320 0.000 0.000 0.200 203 K C 2.408 179.040 176.600 0.053 0.000 1.048 203 K CA 1.242 57.534 56.287 0.010 0.000 0.966 203 K CB -1.140 31.400 32.500 0.067 0.000 0.754 203 K HN 1.023 nan 8.250 nan 0.000 0.466 204 L N -1.177 120.137 121.223 0.152 0.000 2.375 204 L HA 0.503 4.843 4.340 0.000 0.000 0.215 204 L C 3.072 180.091 176.870 0.249 0.000 1.108 204 L CA 1.813 56.831 54.840 0.297 0.000 0.830 204 L CB -1.684 40.487 42.059 0.188 0.000 0.959 204 L HN 0.646 nan 8.230 nan 0.000 0.457 205 M N -0.067 119.586 119.600 0.089 0.000 2.460 205 M HA 0.140 4.620 4.480 0.000 0.000 0.263 205 M C 2.272 178.548 176.300 -0.039 0.000 1.071 205 M CA 2.306 57.626 55.300 0.033 0.000 1.096 205 M CB -2.189 30.415 32.600 0.007 0.000 1.408 205 M HN 0.944 nan 8.290 nan 0.000 0.463 206 E N -0.169 119.938 120.200 -0.154 0.000 2.209 206 E HA -0.146 4.204 4.350 0.000 0.000 0.196 206 E C 1.567 177.888 176.600 -0.465 0.000 0.993 206 E CA 1.886 58.056 56.400 -0.383 0.000 0.819 206 E CB -1.195 28.123 29.700 -0.637 0.000 0.745 206 E HN 0.943 nan 8.360 nan 0.000 0.477 207 F N -1.006 118.883 119.950 -0.102 0.000 2.505 207 F HA 0.424 4.951 4.527 0.000 0.000 0.289 207 F C 1.816 177.575 175.800 -0.068 0.000 1.101 207 F CA 0.849 58.795 58.000 -0.090 0.000 1.446 207 F CB 0.684 39.625 39.000 -0.098 0.000 1.123 207 F HN 0.244 nan 8.300 nan 0.000 0.564 208 L N 0.202 121.494 121.223 0.115 0.000 2.556 208 L HA 0.548 4.888 4.340 0.000 0.000 0.243 208 L C -1.878 174.996 176.870 0.007 0.000 1.331 208 L CA -1.363 53.502 54.840 0.041 0.000 0.927 208 L CB -0.723 41.354 42.059 0.030 0.000 1.219 208 L HN -0.194 nan 8.230 nan 0.000 0.490 209 P HA 0.038 nan 4.420 nan 0.000 0.219 209 P C 0.931 178.226 177.300 -0.008 0.000 1.144 209 P CA 1.807 64.895 63.100 -0.020 0.000 0.806 209 P CB 0.327 32.011 31.700 -0.026 0.000 0.771 210 G N -2.460 106.333 108.800 -0.011 0.000 2.328 210 G HA2 0.369 4.329 3.960 0.000 0.000 0.295 210 G HA3 0.369 4.329 3.960 0.000 0.000 0.295 210 G C -3.369 171.499 174.900 -0.053 0.000 1.413 210 G CA -0.914 44.179 45.100 -0.011 0.000 0.817 210 G HN -0.339 nan 8.290 nan 0.000 0.546 211 P HA 0.438 nan 4.420 nan 0.000 0.271 211 P C -0.082 177.017 177.300 -0.335 0.000 1.226 211 P CA 0.478 63.421 63.100 -0.262 0.000 0.765 211 P CB 0.487 31.974 31.700 -0.355 0.000 0.835 212 D N 3.357 123.568 120.400 -0.315 0.000 2.277 212 D HA 0.372 5.013 4.640 0.000 0.000 0.249 212 D C -0.511 175.531 176.300 -0.431 0.000 1.134 212 D CA -0.360 53.499 54.000 -0.235 0.000 0.863 212 D CB -0.092 40.643 40.800 -0.108 0.000 1.143 212 D HN 0.197 nan 8.370 nan 0.000 0.458 213 F N 1.774 121.736 119.950 0.020 0.000 2.425 213 F HA 0.404 4.931 4.527 0.000 0.000 0.331 213 F C -0.786 175.037 175.800 0.038 0.000 1.085 213 F CA -1.980 56.038 58.000 0.030 0.000 1.028 213 F CB 2.038 41.059 39.000 0.034 0.000 1.177 213 F HN 0.237 nan 8.300 nan 0.000 0.487 214 P HA -0.182 nan 4.420 nan 0.000 0.216 214 P C 0.697 178.094 177.300 0.162 0.000 1.154 214 P CA 2.017 65.216 63.100 0.166 0.000 0.865 214 P CB -0.277 31.541 31.700 0.196 0.000 0.789 215 T N -1.565 113.105 114.554 0.192 0.000 3.221 215 T HA 0.491 4.841 4.350 0.000 0.000 0.246 215 T C 1.416 176.194 174.700 0.130 0.000 0.952 215 T CA 0.048 62.222 62.100 0.123 0.000 0.994 215 T CB -0.710 68.205 68.868 0.078 0.000 1.127 215 T HN 0.049 nan 8.240 nan 0.000 0.549 216 G N 1.696 110.603 108.800 0.179 0.000 2.877 216 G HA2 0.180 4.140 3.960 0.000 0.000 0.211 216 G HA3 0.180 4.140 3.960 0.000 0.000 0.211 216 G C 1.476 176.441 174.900 0.109 0.000 1.367 216 G CA 2.307 47.529 45.100 0.203 0.000 0.807 216 G HN 1.743 nan 8.290 nan 0.000 0.666 217 A N -1.811 121.052 122.820 0.073 0.000 4.704 217 A HA 0.191 4.511 4.320 0.000 0.000 0.304 217 A C 0.954 178.563 177.584 0.042 0.000 2.046 217 A CA 3.061 55.123 52.037 0.041 0.000 0.733 217 A CB -1.527 17.486 19.000 0.021 0.000 1.269 217 A HN 2.355 nan 8.150 nan 0.000 0.382 218 I N -1.131 119.461 120.570 0.035 0.000 2.534 218 I HA 0.921 5.091 4.170 0.000 0.000 0.288 218 I C -0.075 176.064 176.117 0.037 0.000 1.077 218 I CA 0.042 61.361 61.300 0.032 0.000 1.051 218 I CB 0.880 38.889 38.000 0.014 0.000 1.234 218 I HN 2.296 nan 8.210 nan 0.000 0.425 219 I N 2.667 123.269 120.570 0.053 0.000 2.447 219 I HA 0.891 5.061 4.170 0.000 0.000 0.287 219 I C -0.506 175.637 176.117 0.043 0.000 1.023 219 I CA -1.032 60.305 61.300 0.062 0.000 1.083 219 I CB 1.178 39.254 38.000 0.127 0.000 1.245 219 I HN 1.268 nan 8.210 nan 0.000 0.434 220 Q N 3.822 123.639 119.800 0.029 0.000 2.293 220 Q HA 0.804 5.144 4.340 0.000 0.000 0.261 220 Q C 0.220 176.233 176.000 0.022 0.000 0.960 220 Q CA 0.007 55.822 55.803 0.020 0.000 0.882 220 Q CB 1.416 30.160 28.738 0.011 0.000 1.275 220 Q HN 2.864 nan 8.270 nan 0.000 0.445 221 G N 1.104 109.915 108.800 0.019 0.000 2.596 221 G HA2 0.210 4.171 3.960 0.000 0.000 0.233 221 G HA3 0.210 4.171 3.960 0.000 0.000 0.233 221 G C 0.391 175.301 174.900 0.017 0.000 2.234 221 G CA 0.535 45.646 45.100 0.018 0.000 0.878 221 G HN 0.975 nan 8.290 nan 0.000 0.491 222 R N -0.495 120.011 120.500 0.011 0.000 2.070 222 R HA 0.150 4.490 4.340 0.000 0.000 0.233 222 R C 2.216 178.520 176.300 0.006 0.000 1.137 222 R CA 2.769 58.873 56.100 0.007 0.000 0.945 222 R CB -1.520 28.780 30.300 0.000 0.000 0.845 222 R HN 1.276 nan 8.270 nan 0.000 0.430 223 D N -0.757 119.646 120.400 0.006 0.000 2.269 223 D HA 0.099 4.739 4.640 0.000 0.000 0.208 223 D C 2.149 178.454 176.300 0.009 0.000 0.963 223 D CA 1.603 55.607 54.000 0.006 0.000 0.864 223 D CB -0.376 40.427 40.800 0.005 0.000 0.936 223 D HN 0.764 nan 8.370 nan 0.000 0.505 224 E N -0.274 119.933 120.200 0.012 0.000 2.072 224 E HA 0.223 4.573 4.350 0.000 0.000 0.190 224 E C 2.499 179.110 176.600 0.019 0.000 0.982 224 E CA 1.615 58.024 56.400 0.015 0.000 0.803 224 E CB -1.236 28.474 29.700 0.017 0.000 0.755 224 E HN 1.102 nan 8.360 nan 0.000 0.453 225 I N 1.651 122.233 120.570 0.021 0.000 2.202 225 I HA 0.094 4.264 4.170 0.000 0.000 0.242 225 I C 3.000 179.127 176.117 0.017 0.000 1.091 225 I CA 3.115 64.429 61.300 0.022 0.000 1.368 225 I CB -1.937 36.078 38.000 0.024 0.000 1.058 225 I HN 0.657 nan 8.210 nan 0.000 0.410 226 K N 0.873 121.281 120.400 0.013 0.000 2.059 226 K HA -0.282 4.038 4.320 0.000 0.000 0.212 226 K C 2.547 179.155 176.600 0.013 0.000 1.050 226 K CA 3.390 59.683 56.287 0.011 0.000 0.927 226 K CB -1.743 30.761 32.500 0.007 0.000 0.714 226 K HN 1.043 nan 8.250 nan 0.000 0.447 227 K N 0.190 120.598 120.400 0.013 0.000 2.097 227 K HA 0.403 4.723 4.320 0.000 0.000 0.205 227 K C 2.646 179.255 176.600 0.015 0.000 1.050 227 K CA 1.591 57.886 56.287 0.013 0.000 0.938 227 K CB -1.069 31.438 32.500 0.012 0.000 0.718 227 K HN 0.868 nan 8.250 nan 0.000 0.442 228 A N -0.277 122.553 122.820 0.016 0.000 2.070 228 A HA 0.128 4.449 4.320 0.000 0.000 0.220 228 A C 2.555 180.148 177.584 0.017 0.000 1.159 228 A CA 1.911 53.959 52.037 0.018 0.000 0.656 228 A CB -1.068 17.945 19.000 0.021 0.000 0.800 228 A HN 1.152 nan 8.150 nan 0.000 0.453 229 Y N -1.980 118.330 120.300 0.016 0.000 2.497 229 Y HA 0.190 4.741 4.550 0.000 0.000 0.292 229 Y C 2.407 178.316 175.900 0.015 0.000 1.137 229 Y CA 2.180 60.289 58.100 0.015 0.000 1.285 229 Y CB -1.028 37.443 38.460 0.017 0.000 0.991 229 Y HN 0.660 nan 8.280 nan 0.000 0.556 230 E N -1.116 119.094 120.200 0.016 0.000 2.330 230 E HA 0.128 4.478 4.350 0.000 0.000 0.200 230 E C 2.017 178.625 176.600 0.014 0.000 0.922 230 E CA 1.150 57.559 56.400 0.015 0.000 0.935 230 E CB -1.342 28.368 29.700 0.016 0.000 0.917 230 E HN 0.754 nan 8.360 nan 0.000 0.491 231 T N -0.872 113.690 114.554 0.014 0.000 2.951 231 T HA 0.355 4.705 4.350 0.000 0.000 0.268 231 T C 2.219 176.927 174.700 0.014 0.000 1.073 231 T CA 1.881 63.989 62.100 0.014 0.000 1.134 231 T CB -0.443 68.433 68.868 0.014 0.000 0.884 231 T HN 1.474 nan 8.240 nan 0.000 0.479 232 G N -0.413 108.395 108.800 0.014 0.000 2.168 232 G HA2 0.302 4.262 3.960 0.000 0.000 0.257 232 G HA3 0.302 4.262 3.960 0.000 0.000 0.257 232 G C 0.198 175.108 174.900 0.016 0.000 0.997 232 G CA 1.214 46.322 45.100 0.014 0.000 0.708 232 G HN 1.607 nan 8.290 nan 0.000 0.520 233 K N -1.356 119.055 120.400 0.017 0.000 2.569 233 K HA 1.000 5.320 4.320 0.000 0.000 0.259 233 K C 0.442 177.053 176.600 0.019 0.000 0.932 233 K CA 0.748 57.046 56.287 0.018 0.000 0.833 233 K CB 1.346 33.856 32.500 0.016 0.000 1.340 233 K HN 2.177 nan 8.250 nan 0.000 0.429 234 G N -1.189 107.624 108.800 0.021 0.000 2.335 234 G HA2 0.880 4.840 3.960 0.000 0.000 0.291 234 G HA3 0.880 4.840 3.960 0.000 0.000 0.291 234 G C -1.282 173.632 174.900 0.024 0.000 1.261 234 G CA 0.798 45.911 45.100 0.021 0.000 0.871 234 G HN 1.758 nan 8.290 nan 0.000 0.491 235 R N -1.789 118.726 120.500 0.024 0.000 2.535 235 R HA 1.035 5.375 4.340 0.000 0.000 0.274 235 R C -0.027 176.289 176.300 0.027 0.000 1.090 235 R CA 0.584 56.699 56.100 0.024 0.000 0.930 235 R CB 0.650 30.960 30.300 0.017 0.000 1.223 235 R HN 2.384 nan 8.270 nan 0.000 0.441 236 V N 0.111 120.045 119.914 0.034 0.000 5.513 236 V HA 1.023 5.143 4.120 0.000 0.000 0.275 236 V C 0.865 176.972 176.094 0.022 0.000 1.497 236 V CA 0.093 62.415 62.300 0.037 0.000 0.708 236 V CB 0.500 32.363 31.823 0.066 0.000 1.382 236 V HN 2.075 nan 8.190 nan 0.000 0.411 237 V N -2.446 117.481 119.914 0.022 0.000 3.225 237 V HA 0.914 5.034 4.120 0.000 0.000 0.293 237 V C -0.745 175.346 176.094 -0.005 0.000 1.405 237 V CA -0.356 61.945 62.300 0.002 0.000 1.038 237 V CB 1.261 33.087 31.823 0.004 0.000 1.123 237 V HN 2.403 nan 8.190 nan 0.000 0.447 238 V N 0.959 120.854 119.914 -0.031 0.000 2.752 238 V HA 1.070 5.190 4.120 0.000 0.000 0.302 238 V C -0.385 175.682 176.094 -0.045 0.000 1.133 238 V CA -0.273 61.997 62.300 -0.051 0.000 0.919 238 V CB 1.373 33.115 31.823 -0.136 0.000 1.026 238 V HN 2.259 nan 8.190 nan 0.000 0.429 239 R N 2.864 123.347 120.500 -0.029 0.000 2.778 239 R HA 1.034 5.375 4.340 0.000 0.000 0.277 239 R C 0.462 176.748 176.300 -0.023 0.000 0.977 239 R CA 0.182 56.268 56.100 -0.024 0.000 0.950 239 R CB 0.990 31.283 30.300 -0.012 0.000 1.165 239 R HN 2.616 nan 8.270 nan 0.000 0.474 244 I N -0.175 120.391 120.570 -0.007 0.000 2.382 244 I HA 1.028 5.199 4.170 0.000 0.000 0.286 244 I C 0.107 176.220 176.117 -0.006 0.000 1.002 244 I CA 0.233 61.529 61.300 -0.007 0.000 1.135 244 I CB 0.222 38.219 38.000 -0.006 0.000 1.288 244 I HN 1.703 nan 8.210 nan 0.000 0.448 245 E N 3.417 123.613 120.200 -0.007 0.000 2.437 245 E HA 0.933 5.283 4.350 0.000 0.000 0.280 245 E C -0.483 176.113 176.600 -0.006 0.000 1.044 245 E CA -0.365 56.031 56.400 -0.006 0.000 0.826 245 E CB 0.964 30.660 29.700 -0.007 0.000 1.358 245 E HN 2.142 nan 8.360 nan 0.000 0.459 246 K N -0.056 120.341 120.400 -0.006 0.000 2.274 246 K HA 0.919 5.239 4.320 0.000 0.000 0.262 246 K C 0.530 177.126 176.600 -0.006 0.000 0.961 246 K CA -0.047 56.236 56.287 -0.005 0.000 0.833 246 K CB 0.355 32.852 32.500 -0.005 0.000 1.102 246 K HN 2.001 nan 8.250 nan 0.000 0.436 247 L N 0.556 121.776 121.223 -0.006 0.000 2.598 247 L HA 0.938 5.278 4.340 0.000 0.000 0.202 247 L C 1.163 178.030 176.870 -0.005 0.000 1.190 247 L CA 0.014 54.851 54.840 -0.006 0.000 0.869 247 L CB -0.956 41.099 42.059 -0.006 0.000 1.529 247 L HN 1.206 nan 8.230 nan 0.000 0.520 248 K N -1.198 119.199 120.400 -0.005 0.000 2.087 248 K HA 0.634 4.954 4.320 0.000 0.000 0.255 248 K C 1.402 178.000 176.600 -0.004 0.000 0.988 248 K CA 0.343 56.627 56.287 -0.005 0.000 0.915 248 K CB 0.396 32.893 32.500 -0.004 0.000 1.043 248 K HN 2.801 nan 8.250 nan 0.000 0.457 249 G N -0.834 107.963 108.800 -0.004 0.000 2.245 249 G HA2 0.190 4.150 3.960 0.000 0.000 0.264 249 G HA3 0.190 4.150 3.960 0.000 0.000 0.264 249 G C 1.300 176.198 174.900 -0.004 0.000 0.985 249 G CA 1.124 46.222 45.100 -0.004 0.000 0.625 249 G HN 2.545 nan 8.290 nan 0.000 0.536 250 G N -1.920 106.877 108.800 -0.004 0.000 2.842 250 G HA2 0.548 4.509 3.960 0.000 0.000 0.242 250 G HA3 0.548 4.509 3.960 0.000 0.000 0.242 250 G C -0.099 174.798 174.900 -0.004 0.000 1.135 250 G CA 1.173 46.270 45.100 -0.004 0.000 1.048 250 G HN 2.239 nan 8.290 nan 0.000 0.530 251 K N -1.435 118.962 120.400 -0.005 0.000 2.466 251 K HA 1.075 5.395 4.320 0.000 0.000 0.260 251 K C -0.043 176.554 176.600 -0.006 0.000 1.011 251 K CA 0.599 56.883 56.287 -0.005 0.000 0.871 251 K CB 0.685 33.182 32.500 -0.005 0.000 1.404 251 K HN 1.908 nan 8.250 nan 0.000 0.450 252 E N 0.024 120.221 120.200 -0.006 0.000 2.289 252 E HA 0.521 4.871 4.350 0.000 0.000 0.278 252 E C 0.266 176.861 176.600 -0.007 0.000 1.032 252 E CA 0.031 56.427 56.400 -0.006 0.000 0.854 252 E CB 0.632 30.328 29.700 -0.006 0.000 1.046 252 E HN 1.392 nan 8.360 nan 0.000 0.409 253 Q N -0.083 119.713 119.800 -0.007 0.000 2.798 253 Q HA 0.612 4.952 4.340 0.000 0.000 0.250 253 Q C -0.233 175.762 176.000 -0.009 0.000 1.006 253 Q CA 0.130 55.928 55.803 -0.008 0.000 0.759 253 Q CB 0.016 28.749 28.738 -0.008 0.000 1.201 253 Q HN 1.925 nan 8.270 nan 0.000 0.486 254 I N 0.289 120.854 120.570 -0.010 0.000 2.405 254 I HA 0.942 5.112 4.170 0.000 0.000 0.280 254 I C 0.110 176.219 176.117 -0.012 0.000 1.027 254 I CA -0.561 60.732 61.300 -0.010 0.000 1.161 254 I CB 0.533 38.527 38.000 -0.010 0.000 1.300 254 I HN 1.145 nan 8.210 nan 0.000 0.463 255 V N 3.726 123.632 119.914 -0.013 0.000 3.155 255 V HA 0.956 5.076 4.120 0.000 0.000 0.313 255 V C 0.259 176.342 176.094 -0.018 0.000 1.162 255 V CA -0.465 61.825 62.300 -0.016 0.000 1.048 255 V CB 1.633 33.446 31.823 -0.017 0.000 1.092 255 V HN 2.085 nan 8.190 nan 0.000 0.447 256 I N 0.810 121.367 120.570 -0.022 0.000 2.498 256 I HA 0.768 4.938 4.170 0.000 0.000 0.301 256 I C 0.899 176.999 176.117 -0.029 0.000 0.984 256 I CA -0.291 60.993 61.300 -0.025 0.000 1.204 256 I CB 1.191 39.173 38.000 -0.029 0.000 1.362 256 I HN 1.262 nan 8.210 nan 0.000 0.471 263 I N -0.956 119.605 120.570 -0.016 0.000 4.608 263 I HA 0.966 5.136 4.170 0.000 0.000 0.200 263 I C 0.774 176.923 176.117 0.052 0.000 1.188 263 I CA -0.331 60.964 61.300 -0.007 0.000 1.539 263 I CB 0.340 38.315 38.000 -0.041 0.000 1.388 263 I HN 1.510 nan 8.210 nan 0.000 0.463 264 N N -0.338 118.376 118.700 0.024 0.000 2.648 264 N HA 0.643 5.383 4.740 0.000 0.000 0.272 264 N C 0.012 175.512 175.510 -0.016 0.000 1.118 264 N CA 0.496 53.568 53.050 0.036 0.000 0.973 264 N CB 0.732 39.253 38.487 0.058 0.000 1.565 264 N HN 1.573 nan 8.380 nan 0.000 0.542 265 K N -0.527 119.836 120.400 -0.061 0.000 2.525 265 K HA 0.595 4.915 4.320 0.000 0.000 0.192 265 K C 2.001 178.567 176.600 -0.056 0.000 1.029 265 K CA 1.513 57.751 56.287 -0.081 0.000 1.029 265 K CB -0.524 31.890 32.500 -0.142 0.000 0.814 265 K HN 1.417 nan 8.250 nan 0.000 0.503 266 A N 0.472 123.275 122.820 -0.029 0.000 1.968 266 A HA 0.025 4.345 4.320 0.000 0.000 0.217 266 A C 2.194 179.772 177.584 -0.011 0.000 1.169 266 A CA 1.809 53.839 52.037 -0.013 0.000 0.638 266 A CB -0.437 18.571 19.000 0.013 0.000 0.812 266 A HN 0.758 nan 8.150 nan 0.000 0.446 267 N N -1.590 117.104 118.700 -0.010 0.000 2.181 267 N HA 0.412 5.152 4.740 0.000 0.000 0.207 267 N C 1.506 177.007 175.510 -0.015 0.000 1.182 267 N CA 0.914 53.959 53.050 -0.009 0.000 0.893 267 N CB -0.469 38.016 38.487 -0.003 0.000 1.032 267 N HN 0.727 nan 8.380 nan 0.000 0.513 268 L N -0.346 120.864 121.223 -0.022 0.000 2.375 268 L HA 0.373 4.713 4.340 0.000 0.000 0.215 268 L C 2.622 179.476 176.870 -0.028 0.000 1.108 268 L CA 1.123 55.948 54.840 -0.026 0.000 0.830 268 L CB -1.076 40.964 42.059 -0.032 0.000 0.959 268 L HN 0.366 nan 8.230 nan 0.000 0.457 269 V N 0.837 120.733 119.914 -0.030 0.000 2.295 269 V HA -0.220 3.900 4.120 0.000 0.000 0.246 269 V C 3.256 179.336 176.094 -0.022 0.000 1.049 269 V CA 2.593 64.875 62.300 -0.030 0.000 1.024 269 V CB -1.161 30.643 31.823 -0.032 0.000 0.648 269 V HN 0.780 nan 8.190 nan 0.000 0.447 270 K N 0.238 120.628 120.400 -0.018 0.000 2.243 270 K HA 0.037 4.357 4.320 0.000 0.000 0.201 270 K C 2.275 178.868 176.600 -0.013 0.000 1.051 270 K CA 1.445 57.724 56.287 -0.014 0.000 0.970 270 K CB -0.878 31.616 32.500 -0.010 0.000 0.755 270 K HN 0.598 nan 8.250 nan 0.000 0.465 271 K N 0.504 120.896 120.400 -0.014 0.000 2.057 271 K HA 0.217 4.537 4.320 0.000 0.000 0.206 271 K C 2.657 179.249 176.600 -0.014 0.000 1.050 271 K CA 1.820 58.100 56.287 -0.013 0.000 0.935 271 K CB -1.659 30.833 32.500 -0.014 0.000 0.715 271 K HN 0.817 nan 8.250 nan 0.000 0.439 272 I N 1.879 122.439 120.570 -0.016 0.000 2.091 272 I HA -0.176 3.994 4.170 0.000 0.000 0.239 272 I C 2.552 178.661 176.117 -0.013 0.000 1.061 272 I CA 3.226 64.516 61.300 -0.016 0.000 1.317 272 I CB -1.871 36.118 38.000 -0.018 0.000 1.031 272 I HN 0.710 nan 8.210 nan 0.000 0.401 273 D N 0.257 120.649 120.400 -0.013 0.000 2.371 273 D HA 0.143 4.783 4.640 0.000 0.000 0.221 273 D C 1.800 178.094 176.300 -0.009 0.000 0.986 273 D CA 1.795 55.788 54.000 -0.011 0.000 0.899 273 D CB -1.343 39.450 40.800 -0.011 0.000 0.902 273 D HN 0.860 nan 8.370 nan 0.000 0.530 274 D N -0.305 120.089 120.400 -0.009 0.000 2.123 274 D HA 0.209 4.849 4.640 0.000 0.000 0.200 274 D C 2.586 178.882 176.300 -0.007 0.000 0.976 274 D CA 1.893 55.888 54.000 -0.008 0.000 0.831 274 D CB -0.903 39.893 40.800 -0.007 0.000 0.974 274 D HN 0.739 nan 8.370 nan 0.000 0.469 275 V N 0.753 120.663 119.914 -0.008 0.000 2.324 275 V HA -0.017 4.103 4.120 0.000 0.000 0.250 275 V C 2.890 178.980 176.094 -0.007 0.000 1.060 275 V CA 4.079 66.374 62.300 -0.008 0.000 1.042 275 V CB -1.447 30.371 31.823 -0.009 0.000 0.650 275 V HN 0.695 nan 8.190 nan 0.000 0.450 276 R N -0.499 119.996 120.500 -0.008 0.000 2.090 276 R HA 0.258 4.599 4.340 0.000 0.000 0.228 276 R C 2.498 178.794 176.300 -0.006 0.000 1.110 276 R CA 2.355 58.451 56.100 -0.007 0.000 0.973 276 R CB -1.681 28.614 30.300 -0.008 0.000 0.869 276 R HN 1.377 nan 8.270 nan 0.000 0.440 277 V N 0.228 120.139 119.914 -0.006 0.000 2.515 277 V HA -0.077 4.043 4.120 0.000 0.000 0.250 277 V C 2.121 178.212 176.094 -0.004 0.000 1.058 277 V CA 2.689 64.986 62.300 -0.005 0.000 1.064 277 V CB -1.318 30.502 31.823 -0.005 0.000 0.675 277 V HN 0.752 nan 8.190 nan 0.000 0.461 278 N N -0.022 118.675 118.700 -0.005 0.000 2.230 278 N HA 0.282 5.022 4.740 0.000 0.000 0.202 278 N C 1.028 176.536 175.510 -0.004 0.000 1.119 278 N CA 1.481 54.529 53.050 -0.004 0.000 0.851 278 N CB -0.932 37.553 38.487 -0.004 0.000 0.990 278 N HN 1.867 nan 8.380 nan 0.000 0.497 279 N N -1.120 117.577 118.700 -0.004 0.000 2.698 279 N HA 0.093 4.833 4.740 0.000 0.000 0.258 279 N C 0.348 175.855 175.510 -0.004 0.000 0.978 279 N CA 1.834 54.881 53.050 -0.004 0.000 0.777 279 N CB -2.468 36.017 38.487 -0.004 0.000 0.907 279 N HN 1.356 nan 8.380 nan 0.000 0.543 301 E N 0.484 120.677 120.200 -0.012 0.000 2.354 301 E HA 0.860 5.210 4.350 0.000 0.000 0.252 301 E C 0.149 176.744 176.600 -0.009 0.000 1.330 301 E CA 0.709 57.103 56.400 -0.010 0.000 1.658 301 E CB -0.334 29.359 29.700 -0.011 0.000 1.460 301 E HN 2.371 nan 8.360 nan 0.000 0.435 308 T N -0.745 113.806 114.554 -0.005 0.000 2.780 308 T HA 0.637 4.987 4.350 0.000 0.000 0.294 308 T C 1.247 175.944 174.700 -0.005 0.000 0.949 308 T CA 0.703 62.800 62.100 -0.005 0.000 1.074 308 T CB 0.115 68.980 68.868 -0.005 0.000 0.910 308 T HN 0.920 nan 8.240 nan 0.000 0.501 309 E N 2.315 122.512 120.200 -0.005 0.000 2.358 309 E HA 0.287 4.638 4.350 0.000 0.000 0.195 309 E C 2.487 179.083 176.600 -0.006 0.000 1.010 309 E CA 1.170 57.566 56.400 -0.006 0.000 0.856 309 E CB -1.194 28.503 29.700 -0.005 0.000 0.795 309 E HN 1.073 nan 8.360 nan 0.000 0.504 310 L N 0.390 121.610 121.223 -0.005 0.000 2.187 310 L HA 0.264 4.604 4.340 0.000 0.000 0.213 310 L C 3.194 180.060 176.870 -0.006 0.000 1.100 310 L CA 2.551 57.388 54.840 -0.005 0.000 0.765 310 L CB -1.768 40.289 42.059 -0.004 0.000 0.904 310 L HN 0.644 nan 8.230 nan 0.000 0.437 311 V N -0.974 118.936 119.914 -0.006 0.000 2.261 311 V HA -0.026 4.095 4.120 0.000 0.000 0.246 311 V C 3.004 179.093 176.094 -0.007 0.000 1.047 311 V CA 3.893 66.189 62.300 -0.006 0.000 1.015 311 V CB -1.141 30.678 31.823 -0.006 0.000 0.642 311 V HN 1.040 nan 8.190 nan 0.000 0.446 312 L N 0.527 121.746 121.223 -0.008 0.000 2.129 312 L HA -0.194 4.146 4.340 0.000 0.000 0.212 312 L C 2.535 179.399 176.870 -0.009 0.000 1.087 312 L CA 3.655 58.489 54.840 -0.009 0.000 0.757 312 L CB -2.788 39.265 42.059 -0.009 0.000 0.896 312 L HN 0.892 nan 8.230 nan 0.000 0.434 313 N N -1.633 117.062 118.700 -0.008 0.000 2.223 313 N HA -0.170 4.570 4.740 0.000 0.000 0.185 313 N C 2.169 177.675 175.510 -0.008 0.000 1.016 313 N CA 2.632 55.678 53.050 -0.007 0.000 0.863 313 N CB -1.106 37.378 38.487 -0.006 0.000 0.983 313 N HN 1.185 nan 8.380 nan 0.000 0.429 314 Y N -0.319 119.977 120.300 -0.007 0.000 2.133 314 Y HA 0.267 4.818 4.550 0.000 0.000 0.287 314 Y C 3.486 179.381 175.900 -0.008 0.000 1.134 314 Y CA 2.459 60.555 58.100 -0.007 0.000 1.133 314 Y CB -1.134 37.322 38.460 -0.007 0.000 0.987 314 Y HN 0.659 nan 8.280 nan 0.000 0.502 315 L N -0.324 120.893 121.223 -0.009 0.000 2.141 315 L HA 0.127 4.468 4.340 0.000 0.000 0.209 315 L C 2.637 179.499 176.870 -0.013 0.000 1.094 315 L CA 2.354 57.188 54.840 -0.011 0.000 0.763 315 L CB -2.488 39.564 42.059 -0.012 0.000 0.908 315 L HN 1.139 nan 8.230 nan 0.000 0.437 316 F N -0.110 119.832 119.950 -0.012 0.000 2.754 316 F HA 0.522 5.049 4.527 0.000 0.000 0.303 316 F C 1.965 177.757 175.800 -0.013 0.000 1.196 316 F CA 1.722 59.714 58.000 -0.014 0.000 1.416 316 F CB -1.414 37.579 39.000 -0.012 0.000 1.092 316 F HN 0.680 nan 8.300 nan 0.000 0.541 317 K N -2.628 117.765 120.400 -0.012 0.000 2.600 317 K HA 0.458 4.778 4.320 0.000 0.000 0.210 317 K C 1.115 177.708 176.600 -0.011 0.000 1.650 317 K CA 1.077 57.357 56.287 -0.011 0.000 1.024 317 K CB -1.207 31.288 32.500 -0.009 0.000 1.370 317 K HN 1.245 nan 8.250 nan 0.000 0.619 318 Y N -0.439 119.854 120.300 -0.011 0.000 2.585 318 Y HA 0.538 5.088 4.550 0.000 0.000 0.272 318 Y C 2.496 178.390 175.900 -0.011 0.000 1.119 318 Y CA 1.358 59.452 58.100 -0.009 0.000 1.255 318 Y CB 0.083 38.538 38.460 -0.008 0.000 1.284 318 Y HN 0.408 nan 8.280 nan 0.000 0.499 319 T N -0.192 114.355 114.554 -0.012 0.000 3.169 319 T HA 0.345 4.695 4.350 0.000 0.000 0.250 319 T C 1.106 175.797 174.700 -0.016 0.000 1.111 319 T CA 1.502 63.594 62.100 -0.013 0.000 1.010 319 T CB -1.791 67.069 68.868 -0.014 0.000 0.984 319 T HN 1.637 nan 8.240 nan 0.000 0.537 320 D N -2.311 118.079 120.400 -0.017 0.000 3.012 320 D HA 0.078 4.718 4.640 0.000 0.000 0.222 320 D C 1.298 177.583 176.300 -0.026 0.000 1.167 320 D CA 1.146 55.133 54.000 -0.020 0.000 0.854 320 D CB -2.435 38.354 40.800 -0.018 0.000 1.107 320 D HN 1.373 nan 8.370 nan 0.000 0.421 321 L N -3.366 117.842 121.223 -0.025 0.000 2.607 321 L HA 0.835 5.175 4.340 0.000 0.000 0.228 321 L C 2.132 178.983 176.870 -0.031 0.000 1.123 321 L CA 2.276 57.099 54.840 -0.028 0.000 0.890 321 L CB -0.825 41.219 42.059 -0.024 0.000 1.103 321 L HN 1.942 nan 8.230 nan 0.000 0.468 322 Q N -0.770 119.011 119.800 -0.031 0.000 3.214 322 Q HA 0.704 5.044 4.340 0.000 0.000 0.277 322 Q C -0.157 175.822 176.000 -0.035 0.000 0.737 322 Q CA 0.563 56.345 55.803 -0.034 0.000 0.971 322 Q CB -1.087 27.636 28.738 -0.025 0.000 1.528 322 Q HN 1.818 nan 8.270 nan 0.000 0.375 327 F N -1.465 118.513 119.950 0.047 0.000 2.596 327 F HA 0.868 5.395 4.527 0.000 0.000 0.311 327 F C 0.133 175.954 175.800 0.034 0.000 1.116 327 F CA 0.107 58.137 58.000 0.050 0.000 0.957 327 F CB 0.979 40.011 39.000 0.052 0.000 1.250 327 F HN 1.837 nan 8.300 nan 0.000 0.444 328 N N 0.717 119.435 118.700 0.031 0.000 2.733 328 N HA 0.674 5.414 4.740 0.000 0.000 0.271 328 N C -0.137 175.384 175.510 0.019 0.000 1.720 328 N CA 0.136 53.200 53.050 0.023 0.000 0.803 328 N CB 0.734 39.233 38.487 0.021 0.000 1.208 328 N HN 2.290 nan 8.380 nan 0.000 0.498 329 M N 1.001 120.611 119.600 0.017 0.000 2.574 329 M HA 0.632 5.112 4.480 0.000 0.000 0.349 329 M C 0.491 176.798 176.300 0.011 0.000 1.735 329 M CA 0.155 55.462 55.300 0.013 0.000 1.178 329 M CB -1.237 31.370 32.600 0.011 0.000 2.070 329 M HN 1.857 nan 8.290 nan 0.000 0.460 330 V N 2.410 122.329 119.914 0.009 0.000 2.697 330 V HA 0.931 5.051 4.120 0.000 0.000 0.296 330 V C -0.366 175.730 176.094 0.004 0.000 1.140 330 V CA -0.260 62.044 62.300 0.007 0.000 0.921 330 V CB 0.629 32.457 31.823 0.007 0.000 1.036 330 V HN 2.330 nan 8.190 nan 0.000 0.438 331 A N 3.543 126.364 122.820 0.002 0.000 3.065 331 A HA 1.142 5.462 4.320 0.000 0.000 0.293 331 A C -0.335 177.247 177.584 -0.003 0.000 1.213 331 A CA 0.096 52.133 52.037 -0.001 0.000 0.667 331 A CB 0.791 19.790 19.000 -0.002 0.000 1.412 331 A HN 2.608 nan 8.150 nan 0.000 0.601 332 I N -0.277 120.289 120.570 -0.007 0.000 2.418 332 I HA 0.735 4.905 4.170 0.000 0.000 0.287 332 I C -0.450 175.647 176.117 -0.033 0.000 1.008 332 I CA 0.231 61.526 61.300 -0.008 0.000 1.104 332 I CB 0.494 38.496 38.000 0.003 0.000 1.264 332 I HN 1.308 nan 8.210 nan 0.000 0.438 333 D N 2.859 123.235 120.400 -0.040 0.000 2.738 333 D HA 0.628 5.268 4.640 0.000 0.000 0.237 333 D C 0.300 176.533 176.300 -0.112 0.000 1.123 333 D CA -0.194 53.754 54.000 -0.086 0.000 0.856 333 D CB 1.263 42.028 40.800 -0.058 0.000 1.552 333 D HN 1.462 nan 8.370 nan 0.000 0.480 334 N N 0.454 118.998 118.700 -0.261 0.000 2.783 334 N HA -0.195 4.545 4.740 0.000 0.000 0.247 334 N C -0.065 175.336 175.510 -0.182 0.000 1.089 334 N CA 0.373 53.220 53.050 -0.338 0.000 0.690 334 N CB -1.480 36.969 38.487 -0.062 0.000 0.991 334 N HN 1.138 nan 8.380 nan 0.000 0.552 335 F N -3.255 116.694 119.950 -0.002 0.000 2.805 335 F HA -0.223 4.304 4.527 0.000 0.000 0.217 335 F C 0.680 176.480 175.800 0.000 0.000 1.035 335 F CA 1.291 59.291 58.000 -0.001 0.000 0.835 335 F CB -2.586 36.414 39.000 0.000 0.000 0.687 335 F HN 0.283 nan 8.300 nan 0.000 0.844 336 T N -1.031 113.603 114.554 0.134 0.000 3.295 336 T HA 0.640 4.990 4.350 0.000 0.000 0.331 336 T C -3.142 171.587 174.700 0.047 0.000 1.142 336 T CA -2.018 60.141 62.100 0.098 0.000 1.078 336 T CB 2.063 70.994 68.868 0.106 0.000 1.150 336 T HN -0.165 nan 8.240 nan 0.000 0.465 337 P HA 0.594 nan 4.420 nan 0.000 0.276 337 P C -0.160 177.150 177.300 0.018 0.000 1.264 337 P CA -0.062 63.050 63.100 0.020 0.000 0.769 337 P CB 0.448 32.157 31.700 0.015 0.000 0.840 338 R N 0.805 121.312 120.500 0.012 0.000 2.808 338 R HA 0.793 5.133 4.340 0.000 0.000 0.272 338 R C -0.226 176.079 176.300 0.009 0.000 0.995 338 R CA -0.575 55.532 56.100 0.012 0.000 0.917 338 R CB -0.085 30.221 30.300 0.010 0.000 1.217 338 R HN 0.517 nan 8.270 nan 0.000 0.471 339 Q N 0.158 119.964 119.800 0.011 0.000 2.286 339 Q HA 0.759 5.099 4.340 0.000 0.000 0.257 339 Q C 0.356 176.362 176.000 0.009 0.000 0.941 339 Q CA 0.145 55.954 55.803 0.010 0.000 0.912 339 Q CB 0.659 29.404 28.738 0.012 0.000 1.192 339 Q HN 2.241 nan 8.270 nan 0.000 0.410 340 V N 0.291 120.210 119.914 0.008 0.000 3.528 340 V HA 1.039 5.159 4.120 0.000 0.000 0.301 340 V C 0.607 176.706 176.094 0.008 0.000 1.332 340 V CA -0.342 61.962 62.300 0.007 0.000 1.004 340 V CB 1.741 33.567 31.823 0.005 0.000 1.222 340 V HN 1.338 nan 8.190 nan 0.000 0.478 341 G N -3.453 105.352 108.800 0.008 0.000 2.682 341 G HA2 0.647 4.608 3.960 0.000 0.000 0.303 341 G HA3 0.647 4.608 3.960 0.000 0.000 0.303 341 G C 0.480 175.383 174.900 0.005 0.000 1.341 341 G CA 0.499 45.603 45.100 0.008 0.000 0.784 341 G HN 1.918 nan 8.290 nan 0.000 0.497 342 I N -0.486 120.088 120.570 0.005 0.000 2.567 342 I HA 0.317 4.487 4.170 0.000 0.000 0.257 342 I C 2.891 179.008 176.117 0.001 0.000 1.184 342 I CA 2.978 64.278 61.300 0.000 0.000 1.451 342 I CB -1.468 36.536 38.000 0.007 0.000 1.089 342 I HN 1.066 nan 8.210 nan 0.000 0.441 343 V N 0.014 119.933 119.914 0.008 0.000 2.426 343 V HA 0.008 4.129 4.120 0.000 0.000 0.242 343 V C 0.819 176.916 176.094 0.005 0.000 1.036 343 V CA 1.742 64.048 62.300 0.009 0.000 1.044 343 V CB -1.646 30.186 31.823 0.016 0.000 0.688 343 V HN 0.461 nan 8.190 nan 0.000 0.462 344 P HA -0.160 nan 4.420 nan 0.000 0.213 344 P C 1.951 179.258 177.300 0.011 0.000 1.170 344 P CA 3.058 66.162 63.100 0.007 0.000 0.898 344 P CB -0.264 31.440 31.700 0.006 0.000 0.787 345 I N -0.422 120.154 120.570 0.010 0.000 2.087 345 I HA -0.256 3.915 4.170 0.000 0.000 0.240 345 I C 2.750 178.888 176.117 0.034 0.000 1.054 345 I CA 3.352 64.664 61.300 0.021 0.000 1.311 345 I CB -2.287 35.717 38.000 0.006 0.000 1.024 345 I HN 0.061 nan 8.210 nan 0.000 0.402 346 L N 0.137 121.356 121.223 -0.007 0.000 2.127 346 L HA 0.060 4.400 4.340 0.000 0.000 0.211 346 L C 2.944 179.828 176.870 0.023 0.000 1.089 346 L CA 3.420 58.243 54.840 -0.028 0.000 0.757 346 L CB -2.140 39.878 42.059 -0.067 0.000 0.899 346 L HN 1.010 nan 8.230 nan 0.000 0.434 347 S N -0.337 115.375 115.700 0.019 0.000 2.356 347 S HA -0.021 4.449 4.470 0.000 0.000 0.223 347 S C 2.563 177.183 174.600 0.032 0.000 1.032 347 S CA 2.403 60.614 58.200 0.018 0.000 1.005 347 S CB -0.789 62.415 63.200 0.007 0.000 0.867 347 S HN 1.074 nan 8.310 nan 0.000 0.449 348 S N -0.569 115.154 115.700 0.037 0.000 2.406 348 S HA 0.069 4.539 4.470 0.000 0.000 0.228 348 S C 1.821 176.453 174.600 0.053 0.000 1.020 348 S CA 1.291 59.504 58.200 0.022 0.000 0.965 348 S CB -0.615 62.582 63.200 -0.004 0.000 0.798 348 S HN 0.684 nan 8.310 nan 0.000 0.488 349 Y N 1.413 121.687 120.300 -0.044 0.000 2.314 349 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 349 Y C 2.670 178.547 175.900 -0.039 0.000 1.129 349 Y CA 1.128 59.203 58.100 -0.042 0.000 1.201 349 Y CB -0.281 38.156 38.460 -0.038 0.000 0.999 349 Y HN 0.307 nan 8.280 nan 0.000 0.541 350 I N 0.322 121.055 120.570 0.272 0.000 2.179 350 I HA -0.207 3.963 4.170 0.000 0.000 0.242 350 I C 2.538 178.689 176.117 0.058 0.000 1.088 350 I CA 2.259 63.650 61.300 0.151 0.000 1.357 350 I CB -1.947 36.092 38.000 0.065 0.000 1.051 350 I HN 0.469 nan 8.210 nan 0.000 0.409 351 A N -0.380 122.455 122.820 0.025 0.000 1.969 351 A HA -0.089 4.231 4.320 0.000 0.000 0.218 351 A C 2.351 179.906 177.584 -0.048 0.000 1.169 351 A CA 2.450 54.479 52.037 -0.014 0.000 0.635 351 A CB -1.739 17.249 19.000 -0.021 0.000 0.810 351 A HN 1.361 nan 8.150 nan 0.000 0.445 352 H N -1.114 117.907 119.070 -0.081 0.000 2.389 352 H HA 0.021 4.577 4.556 0.000 0.000 0.299 352 H C 2.266 177.500 175.328 -0.157 0.000 1.081 352 H CA 1.549 57.507 56.048 -0.151 0.000 1.345 352 H CB -0.279 29.332 29.762 -0.251 0.000 1.393 352 H HN 0.354 nan 8.280 nan 0.000 0.520 353 R N -0.193 120.222 120.500 -0.143 0.000 2.062 353 R HA -0.037 4.303 4.340 0.000 0.000 0.226 353 R C 3.096 179.369 176.300 -0.045 0.000 1.125 353 R CA 1.524 57.566 56.100 -0.096 0.000 0.966 353 R CB -0.889 29.386 30.300 -0.043 0.000 0.861 353 R HN 0.670 nan 8.270 nan 0.000 0.433 354 R N 1.075 121.559 120.500 -0.026 0.000 2.208 354 R HA -0.276 4.064 4.340 0.000 0.000 0.262 354 R C 2.056 178.342 176.300 -0.023 0.000 1.166 354 R CA 2.733 58.822 56.100 -0.018 0.000 0.987 354 R CB -1.842 28.449 30.300 -0.016 0.000 0.887 354 R HN 0.648 nan 8.270 nan 0.000 0.459 355 E N -0.938 119.240 120.200 -0.037 0.000 2.389 355 E HA 0.537 4.888 4.350 0.000 0.000 0.199 355 E C 2.465 179.043 176.600 -0.036 0.000 0.978 355 E CA 0.942 57.322 56.400 -0.034 0.000 0.912 355 E CB -0.670 29.006 29.700 -0.039 0.000 0.907 355 E HN 0.919 nan 8.360 nan 0.000 0.494 356 V N 1.431 121.315 119.914 -0.051 0.000 2.244 356 V HA 0.061 4.181 4.120 0.000 0.000 0.244 356 V C 3.063 179.145 176.094 -0.021 0.000 1.042 356 V CA 3.578 65.850 62.300 -0.047 0.000 1.006 356 V CB -1.156 30.626 31.823 -0.068 0.000 0.641 356 V HN 0.661 nan 8.190 nan 0.000 0.446 357 I N -0.224 120.336 120.570 -0.017 0.000 2.163 357 I HA -0.043 4.127 4.170 0.000 0.000 0.243 357 I C 2.960 179.081 176.117 0.007 0.000 1.085 357 I CA 3.621 64.920 61.300 -0.001 0.000 1.347 357 I CB -1.578 36.421 38.000 -0.001 0.000 1.044 357 I HN 0.909 nan 8.210 nan 0.000 0.408 358 L N 0.112 121.336 121.223 0.002 0.000 2.043 358 L HA 0.088 4.428 4.340 0.000 0.000 0.212 358 L C 2.964 179.847 176.870 0.021 0.000 1.075 358 L CA 3.417 58.262 54.840 0.008 0.000 0.752 358 L CB -2.124 39.936 42.059 0.002 0.000 0.891 358 L HN 1.032 nan 8.230 nan 0.000 0.432 359 A N -0.460 122.371 122.820 0.017 0.000 1.832 359 A HA -0.041 4.279 4.320 0.000 0.000 0.214 359 A C 2.763 180.397 177.584 0.083 0.000 1.200 359 A CA 3.110 55.168 52.037 0.034 0.000 0.610 359 A CB -1.104 17.896 19.000 -0.001 0.000 0.842 359 A HN 1.072 nan 8.150 nan 0.000 0.444 360 R N -0.598 119.943 120.500 0.069 0.000 2.226 360 R HA -0.099 4.241 4.340 0.000 0.000 0.246 360 R C 2.508 178.864 176.300 0.093 0.000 1.161 360 R CA 2.793 58.956 56.100 0.104 0.000 0.997 360 R CB -2.057 28.279 30.300 0.061 0.000 0.870 360 R HN 0.931 nan 8.270 nan 0.000 0.465 361 S N 1.269 117.005 115.700 0.060 0.000 2.355 361 S HA -0.119 4.352 4.470 0.000 0.000 0.210 361 S C 2.265 176.896 174.600 0.052 0.000 1.035 361 S CA 1.302 59.526 58.200 0.039 0.000 1.011 361 S CB -0.329 62.885 63.200 0.023 0.000 1.000 361 S HN 0.615 nan 8.310 nan 0.000 0.423 362 R N -0.643 119.895 120.500 0.063 0.000 2.174 362 R HA -0.139 4.201 4.340 0.000 0.000 0.253 362 R C 1.970 178.340 176.300 0.116 0.000 1.165 362 R CA 1.689 57.831 56.100 0.070 0.000 0.984 362 R CB -0.581 29.760 30.300 0.067 0.000 0.873 362 R HN 0.582 nan 8.270 nan 0.000 0.456 363 F N 1.544 121.485 119.950 -0.014 0.000 2.049 363 F HA -0.091 4.436 4.527 0.000 0.000 0.288 363 F C 2.582 178.375 175.800 -0.012 0.000 1.141 363 F CA 1.763 59.755 58.000 -0.014 0.000 1.165 363 F CB -1.113 37.878 39.000 -0.015 0.000 1.012 363 F HN 0.131 nan 8.300 nan 0.000 0.475 364 D N 0.334 120.601 120.400 -0.222 0.000 2.191 364 D HA -0.294 4.346 4.640 0.000 0.000 0.195 364 D C 2.109 178.265 176.300 -0.240 0.000 1.003 364 D CA 2.985 56.802 54.000 -0.305 0.000 0.867 364 D CB -1.193 39.550 40.800 -0.095 0.000 0.926 364 D HN 0.494 nan 8.370 nan 0.000 0.450 365 K N -0.366 119.952 120.400 -0.137 0.000 2.009 365 K HA 0.047 4.367 4.320 0.000 0.000 0.210 365 K C 2.581 179.107 176.600 -0.124 0.000 1.049 365 K CA 2.503 58.732 56.287 -0.096 0.000 0.929 365 K CB -1.585 30.889 32.500 -0.044 0.000 0.714 365 K HN 0.848 nan 8.250 nan 0.000 0.440 366 E N 0.462 120.574 120.200 -0.146 0.000 2.204 366 E HA -0.069 4.281 4.350 0.000 0.000 0.194 366 E C 2.401 178.886 176.600 -0.193 0.000 0.989 366 E CA 2.092 58.415 56.400 -0.129 0.000 0.824 366 E CB -1.139 28.525 29.700 -0.059 0.000 0.756 366 E HN 0.809 nan 8.360 nan 0.000 0.477 367 K N 0.292 120.481 120.400 -0.352 0.000 2.103 367 K HA 0.448 4.768 4.320 0.000 0.000 0.204 367 K C 2.653 179.147 176.600 -0.178 0.000 1.052 367 K CA 1.471 57.563 56.287 -0.325 0.000 0.945 367 K CB -0.872 31.323 32.500 -0.509 0.000 0.722 367 K HN 0.700 nan 8.250 nan 0.000 0.443 368 A N 1.549 124.276 122.820 -0.154 0.000 1.825 368 A HA -0.172 4.148 4.320 0.000 0.000 0.214 368 A C 2.165 179.717 177.584 -0.055 0.000 1.206 368 A CA 1.735 53.720 52.037 -0.088 0.000 0.609 368 A CB -0.592 18.363 19.000 -0.075 0.000 0.851 368 A HN 0.660 nan 8.150 nan 0.000 0.445 369 E N -0.332 119.836 120.200 -0.053 0.000 2.181 369 E HA -0.366 3.984 4.350 0.000 0.000 0.225 369 E C 2.309 178.903 176.600 -0.010 0.000 1.073 369 E CA 2.505 58.889 56.400 -0.027 0.000 0.916 369 E CB -0.459 29.216 29.700 -0.042 0.000 0.793 369 E HN 0.641 nan 8.360 nan 0.000 0.472 370 K N 1.395 121.770 120.400 -0.042 0.000 2.209 370 K HA -0.125 4.195 4.320 0.000 0.000 0.204 370 K C 1.915 178.526 176.600 0.019 0.000 1.048 370 K CA 1.482 57.751 56.287 -0.030 0.000 0.940 370 K CB -0.401 32.068 32.500 -0.051 0.000 0.729 370 K HN -0.039 nan 8.250 nan 0.000 0.451 371 R N -0.490 120.012 120.500 0.003 0.000 2.064 371 R HA 0.130 4.470 4.340 0.000 0.000 0.221 371 R C 2.679 178.998 176.300 0.030 0.000 1.136 371 R CA 1.409 57.515 56.100 0.010 0.000 0.980 371 R CB -1.029 29.261 30.300 -0.017 0.000 0.876 371 R HN 0.404 nan 8.270 nan 0.000 0.437 372 L N 0.549 121.788 121.223 0.026 0.000 2.351 372 L HA -0.183 4.158 4.340 0.000 0.000 0.220 372 L C 2.206 179.107 176.870 0.052 0.000 1.127 372 L CA 2.735 57.592 54.840 0.027 0.000 0.786 372 L CB -1.686 40.384 42.059 0.018 0.000 0.914 372 L HN 0.470 nan 8.230 nan 0.000 0.443 373 H N -1.362 117.697 119.070 -0.020 0.000 2.465 373 H HA 0.206 4.762 4.556 0.000 0.000 0.289 373 H C 2.062 177.382 175.328 -0.012 0.000 1.022 373 H CA 1.827 57.866 56.048 -0.015 0.000 1.340 373 H CB 0.359 30.113 29.762 -0.015 0.000 1.437 373 H HN 0.443 nan 8.280 nan 0.000 0.539 374 I N 0.159 120.769 120.570 0.068 0.000 2.852 374 I HA 0.272 4.443 4.170 0.000 0.000 0.264 374 I C 2.577 178.679 176.117 -0.024 0.000 1.179 374 I CA 1.162 62.467 61.300 0.009 0.000 1.480 374 I CB -1.578 36.448 38.000 0.043 0.000 1.111 374 I HN 0.430 nan 8.210 nan 0.000 0.441 375 V N 0.846 120.752 119.914 -0.014 0.000 2.229 375 V HA -0.147 3.973 4.120 0.000 0.000 0.243 375 V C 2.617 178.684 176.094 -0.046 0.000 1.042 375 V CA 3.791 66.077 62.300 -0.023 0.000 1.000 375 V CB -1.568 30.247 31.823 -0.013 0.000 0.637 375 V HN 0.674 nan 8.190 nan 0.000 0.446 376 E N 0.387 120.551 120.200 -0.059 0.000 2.187 376 E HA -0.157 4.193 4.350 0.000 0.000 0.199 376 E C 2.432 178.962 176.600 -0.116 0.000 1.004 376 E CA 2.451 58.800 56.400 -0.086 0.000 0.813 376 E CB -1.464 28.174 29.700 -0.104 0.000 0.736 376 E HN 1.018 nan 8.360 nan 0.000 0.468 377 G N -0.164 108.548 108.800 -0.146 0.000 2.395 377 G HA2 0.160 4.120 3.960 0.000 0.000 0.214 377 G HA3 0.160 4.120 3.960 0.000 0.000 0.214 377 G C 2.042 176.898 174.900 -0.073 0.000 1.177 377 G CA 2.208 47.227 45.100 -0.135 0.000 0.794 377 G HN 1.161 nan 8.290 nan 0.000 0.532 378 L N 1.093 122.284 121.223 -0.053 0.000 2.083 378 L HA 0.251 4.591 4.340 0.000 0.000 0.209 378 L C 3.406 180.258 176.870 -0.030 0.000 1.083 378 L CA 2.693 57.513 54.840 -0.033 0.000 0.752 378 L CB -1.808 40.238 42.059 -0.022 0.000 0.899 378 L HN 0.544 nan 8.230 nan 0.000 0.433 379 I N -0.408 120.142 120.570 -0.033 0.000 2.044 379 I HA -0.279 3.891 4.170 0.000 0.000 0.234 379 I C 3.131 179.231 176.117 -0.029 0.000 1.031 379 I CA 5.184 66.467 61.300 -0.029 0.000 1.305 379 I CB -2.037 35.945 38.000 -0.030 0.000 1.026 379 I HN 0.832 nan 8.210 nan 0.000 0.392 380 R N 0.159 120.637 120.500 -0.036 0.000 2.189 380 R HA -0.171 4.169 4.340 0.000 0.000 0.252 380 R C 2.872 179.156 176.300 -0.027 0.000 1.134 380 R CA 3.951 60.031 56.100 -0.033 0.000 0.954 380 R CB -2.340 27.934 30.300 -0.044 0.000 0.890 380 R HN 2.082 nan 8.270 nan 0.000 0.443 381 V N 0.340 120.237 119.914 -0.028 0.000 2.490 381 V HA 0.075 4.195 4.120 0.000 0.000 0.250 381 V C 3.130 179.214 176.094 -0.016 0.000 1.061 381 V CA 3.747 66.035 62.300 -0.021 0.000 1.064 381 V CB -1.324 30.487 31.823 -0.020 0.000 0.670 381 V HN 0.944 nan 8.190 nan 0.000 0.461 382 I N 0.188 120.748 120.570 -0.016 0.000 2.118 382 I HA -0.162 4.008 4.170 0.000 0.000 0.241 382 I C 3.002 179.112 176.117 -0.012 0.000 1.070 382 I CA 3.506 64.798 61.300 -0.013 0.000 1.327 382 I CB -1.629 36.363 38.000 -0.013 0.000 1.034 382 I HN 0.726 nan 8.210 nan 0.000 0.405 383 S N 0.298 115.990 115.700 -0.013 0.000 2.390 383 S HA -0.031 4.439 4.470 0.000 0.000 0.234 383 S C 1.782 176.376 174.600 -0.010 0.000 1.063 383 S CA 3.721 61.914 58.200 -0.012 0.000 1.108 383 S CB -1.130 62.062 63.200 -0.013 0.000 0.975 383 S HN 2.093 nan 8.310 nan 0.000 0.442 384 I N 0.635 121.199 120.570 -0.011 0.000 3.064 384 I HA 0.798 4.968 4.170 0.000 0.000 0.340 384 I C 1.830 177.942 176.117 -0.008 0.000 1.405 384 I CA 0.369 61.664 61.300 -0.009 0.000 0.912 384 I CB -1.004 36.991 38.000 -0.009 0.000 1.993 384 I HN 0.731 nan 8.210 nan 0.000 0.547 385 L N 0.094 121.312 121.223 -0.008 0.000 2.042 385 L HA -0.058 4.282 4.340 0.000 0.000 0.210 385 L C 2.360 179.226 176.870 -0.005 0.000 1.076 385 L CA 3.572 58.408 54.840 -0.007 0.000 0.749 385 L CB -1.892 40.163 42.059 -0.007 0.000 0.893 385 L HN 0.811 nan 8.230 nan 0.000 0.432 386 D N -0.649 119.748 120.400 -0.005 0.000 2.088 386 D HA -0.141 4.499 4.640 0.000 0.000 0.191 386 D C 2.306 178.604 176.300 -0.004 0.000 0.992 386 D CA 3.408 57.406 54.000 -0.004 0.000 0.831 386 D CB -0.875 39.923 40.800 -0.004 0.000 0.973 386 D HN 0.888 nan 8.370 nan 0.000 0.447 387 E N -0.328 119.870 120.200 -0.004 0.000 2.118 387 E HA 0.130 4.480 4.350 0.000 0.000 0.195 387 E C 2.617 179.215 176.600 -0.004 0.000 0.992 387 E CA 2.505 58.903 56.400 -0.004 0.000 0.804 387 E CB -1.431 28.266 29.700 -0.004 0.000 0.741 387 E HN 1.234 nan 8.360 nan 0.000 0.458 388 V N 1.095 121.006 119.914 -0.004 0.000 2.283 388 V HA 0.141 4.261 4.120 0.000 0.000 0.243 388 V C 3.127 179.219 176.094 -0.003 0.000 1.039 388 V CA 3.336 65.634 62.300 -0.004 0.000 1.016 388 V CB -1.105 30.715 31.823 -0.006 0.000 0.650 388 V HN 0.851 nan 8.190 nan 0.000 0.449 389 I N 0.034 120.602 120.570 -0.003 0.000 2.874 389 I HA 0.106 4.276 4.170 0.000 0.000 0.271 389 I C 2.376 178.492 176.117 -0.002 0.000 1.263 389 I CA 2.610 63.909 61.300 -0.002 0.000 1.443 389 I CB -1.826 36.173 38.000 -0.002 0.000 1.100 389 I HN 0.722 nan 8.210 nan 0.000 0.480 390 A N 0.616 123.435 122.820 -0.002 0.000 1.878 390 A HA 0.183 4.503 4.320 0.000 0.000 0.215 390 A C 2.190 179.773 177.584 -0.001 0.000 1.310 390 A CA 1.051 53.087 52.037 -0.001 0.000 0.612 390 A CB -0.888 18.111 19.000 -0.002 0.000 0.989 390 A HN 1.161 nan 8.150 nan 0.000 0.472 391 L N -1.581 119.641 121.223 -0.001 0.000 2.456 391 L HA 0.043 4.383 4.340 0.000 0.000 0.224 391 L C 2.315 179.185 176.870 0.000 0.000 1.148 391 L CA 1.412 56.252 54.840 -0.000 0.000 0.825 391 L CB -0.841 41.218 42.059 -0.000 0.000 0.937 391 L HN 0.288 nan 8.230 nan 0.000 0.450 392 I N 0.066 120.636 120.570 0.000 0.000 3.111 392 I HA -0.040 4.130 4.170 0.000 0.000 0.272 392 I C 2.607 178.725 176.117 0.001 0.000 1.268 392 I CA 1.194 62.495 61.300 0.001 0.000 1.467 392 I CB -0.843 37.157 38.000 0.001 0.000 1.087 392 I HN 0.361 nan 8.210 nan 0.000 0.467 393 R N 1.168 121.668 120.500 0.000 0.000 2.043 393 R HA 0.292 4.632 4.340 0.000 0.000 0.221 393 R C 2.457 178.757 176.300 0.001 0.000 1.196 393 R CA 1.137 57.238 56.100 0.001 0.000 0.949 393 R CB -0.699 29.601 30.300 0.000 0.000 0.838 393 R HN 0.455 nan 8.270 nan 0.000 0.446 394 A N 1.295 124.116 122.820 0.001 0.000 2.276 394 A HA -0.005 4.315 4.320 0.000 0.000 0.205 394 A C 1.920 179.505 177.584 0.001 0.000 1.234 394 A CA 1.301 53.339 52.037 0.001 0.000 0.797 394 A CB -1.011 17.989 19.000 0.000 0.000 0.769 394 A HN 0.556 nan 8.150 nan 0.000 0.491 395 S N -1.071 114.630 115.700 0.001 0.000 2.407 395 S HA 0.339 4.809 4.470 0.000 0.000 0.192 395 S C 1.474 176.075 174.600 0.002 0.000 1.169 395 S CA 2.737 60.938 58.200 0.002 0.000 1.496 395 S CB -0.240 62.961 63.200 0.002 0.000 0.918 395 S HN 1.234 nan 8.310 nan 0.000 0.388 396 E N -2.334 117.867 120.200 0.002 0.000 2.591 396 E HA 0.388 4.738 4.350 0.000 0.000 0.291 396 E C 0.719 177.320 176.600 0.002 0.000 1.087 396 E CA 1.299 57.701 56.400 0.002 0.000 2.155 396 E CB -1.290 28.412 29.700 0.002 0.000 2.207 396 E HN 1.143 nan 8.360 nan 0.000 1.123 397 N N 0.353 119.055 118.700 0.003 0.000 2.669 397 N HA 0.614 5.355 4.740 0.000 0.000 0.306 397 N C 1.649 177.162 175.510 0.004 0.000 1.352 397 N CA 1.716 54.768 53.050 0.003 0.000 0.886 397 N CB -0.332 38.157 38.487 0.003 0.000 1.107 397 N HN 1.046 nan 8.380 nan 0.000 0.534 398 K N -1.255 119.148 120.400 0.004 0.000 2.056 398 K HA 0.590 4.910 4.320 0.000 0.000 0.205 398 K C 2.562 179.166 176.600 0.005 0.000 1.035 398 K CA 1.693 57.983 56.287 0.005 0.000 0.955 398 K CB -1.299 31.204 32.500 0.005 0.000 0.769 398 K HN 1.150 nan 8.250 nan 0.000 0.447 399 A N 1.580 124.403 122.820 0.006 0.000 2.076 399 A HA 0.004 4.324 4.320 0.000 0.000 0.220 399 A C 2.229 179.816 177.584 0.006 0.000 1.160 399 A CA 2.133 54.173 52.037 0.006 0.000 0.653 399 A CB -1.458 17.546 19.000 0.006 0.000 0.801 399 A HN 0.725 nan 8.150 nan 0.000 0.455 400 D N -0.426 119.977 120.400 0.005 0.000 2.178 400 D HA 0.196 4.836 4.640 0.000 0.000 0.202 400 D C 2.075 178.378 176.300 0.004 0.000 0.974 400 D CA 1.711 55.714 54.000 0.004 0.000 0.841 400 D CB -0.483 40.319 40.800 0.004 0.000 0.953 400 D HN 0.694 nan 8.370 nan 0.000 0.478 401 A N 0.157 122.980 122.820 0.004 0.000 1.898 401 A HA 0.283 4.604 4.320 0.000 0.000 0.214 401 A C 2.566 180.152 177.584 0.005 0.000 1.183 401 A CA 2.603 54.643 52.037 0.004 0.000 0.622 401 A CB -0.631 18.371 19.000 0.004 0.000 0.824 401 A HN 0.670 nan 8.150 nan 0.000 0.444 402 K N -0.767 119.637 120.400 0.006 0.000 2.025 402 K HA 0.006 4.326 4.320 0.000 0.000 0.207 402 K C 2.178 178.782 176.600 0.008 0.000 1.049 402 K CA 2.247 58.538 56.287 0.008 0.000 0.933 402 K CB -1.663 30.843 32.500 0.010 0.000 0.714 402 K HN 0.753 nan 8.250 nan 0.000 0.438 403 E N 0.530 120.735 120.200 0.008 0.000 2.035 403 E HA -0.311 4.039 4.350 0.000 0.000 0.204 403 E C 2.279 178.883 176.600 0.006 0.000 1.025 403 E CA 2.553 58.957 56.400 0.007 0.000 0.835 403 E CB -2.103 27.601 29.700 0.006 0.000 0.764 403 E HN 0.955 nan 8.360 nan 0.000 0.457 404 N N -0.441 118.261 118.700 0.005 0.000 2.493 404 N HA 0.170 4.910 4.740 0.000 0.000 0.191 404 N C 1.738 177.249 175.510 0.003 0.000 1.041 404 N CA 2.135 55.187 53.050 0.004 0.000 0.904 404 N CB -1.081 37.407 38.487 0.003 0.000 0.948 404 N HN 1.299 nan 8.380 nan 0.000 0.446 405 L N -1.180 120.045 121.223 0.004 0.000 2.939 405 L HA 0.760 5.100 4.340 0.000 0.000 0.239 405 L C 2.261 179.133 176.870 0.005 0.000 1.325 405 L CA 0.910 55.752 54.840 0.003 0.000 1.170 405 L CB -1.820 40.241 42.059 0.003 0.000 1.538 405 L HN 0.815 nan 8.230 nan 0.000 0.452 406 K N -0.374 120.029 120.400 0.005 0.000 2.166 406 K HA 0.631 4.952 4.320 0.000 0.000 0.201 406 K C 1.173 177.775 176.600 0.003 0.000 1.052 406 K CA 1.360 57.650 56.287 0.005 0.000 0.969 406 K CB -0.958 31.545 32.500 0.005 0.000 0.761 406 K HN 1.411 nan 8.250 nan 0.000 0.459 407 V N -0.777 119.138 119.914 0.002 0.000 3.641 407 V HA 0.583 4.703 4.120 0.000 0.000 0.286 407 V C 1.524 177.618 176.094 -0.001 0.000 1.027 407 V CA 0.445 62.745 62.300 0.001 0.000 1.032 407 V CB -0.699 31.125 31.823 0.000 0.000 1.238 407 V HN 1.251 nan 8.190 nan 0.000 0.439 408 S N -1.649 114.050 115.700 -0.002 0.000 3.198 408 S HA 0.342 4.812 4.470 0.000 0.000 0.355 408 S C 0.419 175.016 174.600 -0.005 0.000 0.799 408 S CA 2.506 60.704 58.200 -0.004 0.000 1.258 408 S CB -1.919 61.279 63.200 -0.004 0.000 0.811 408 S HN 2.797 nan 8.310 nan 0.000 0.418 409 Y N -2.723 117.574 120.300 -0.005 0.000 3.069 409 Y HA 0.521 5.071 4.550 0.000 0.000 0.401 409 Y C -0.173 175.724 175.900 -0.004 0.000 1.245 409 Y CA -0.101 57.994 58.100 -0.007 0.000 1.142 409 Y CB -0.101 38.353 38.460 -0.010 0.000 1.904 409 Y HN 0.334 nan 8.280 nan 0.000 0.431 410 D N -0.399 119.999 120.400 -0.005 0.000 2.594 410 D HA 0.466 5.107 4.640 0.000 0.000 0.256 410 D C 0.270 176.575 176.300 0.007 0.000 1.393 410 D CA 0.761 54.763 54.000 0.002 0.000 0.797 410 D CB -0.548 40.254 40.800 0.003 0.000 1.110 410 D HN 1.320 nan 8.370 nan 0.000 0.495 411 F N 0.464 120.414 119.950 -0.000 0.000 2.539 411 F HA 0.552 5.079 4.527 0.000 0.000 0.340 411 F C 1.394 177.219 175.800 0.041 0.000 1.185 411 F CA 0.241 58.243 58.000 0.003 0.000 1.333 411 F CB -0.576 38.416 39.000 -0.013 0.000 1.152 411 F HN 0.108 nan 8.300 nan 0.000 0.602 412 T N -0.310 114.300 114.554 0.092 0.000 2.849 412 T HA 0.457 4.807 4.350 0.000 0.000 0.276 412 T C 1.083 175.829 174.700 0.077 0.000 0.971 412 T CA 0.465 62.628 62.100 0.104 0.000 0.949 412 T CB 0.187 69.158 68.868 0.173 0.000 1.093 412 T HN 0.871 nan 8.240 nan 0.000 0.545 413 E N 0.635 120.868 120.200 0.055 0.000 2.007 413 E HA -0.207 4.143 4.350 0.000 0.000 0.203 413 E C 2.148 178.779 176.600 0.051 0.000 1.020 413 E CA 2.390 58.814 56.400 0.040 0.000 0.845 413 E CB -0.086 29.629 29.700 0.026 0.000 0.779 413 E HN 0.752 nan 8.360 nan 0.000 0.466 414 E N 0.209 120.443 120.200 0.057 0.000 2.233 414 E HA -0.329 4.021 4.350 0.000 0.000 0.199 414 E C 2.111 178.774 176.600 0.104 0.000 1.004 414 E CA 2.110 58.551 56.400 0.068 0.000 0.819 414 E CB -1.039 28.693 29.700 0.053 0.000 0.738 414 E HN 0.519 nan 8.360 nan 0.000 0.478 415 Q N 1.465 121.349 119.800 0.139 0.000 2.020 415 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 415 Q C 2.452 178.472 176.000 0.033 0.000 0.982 415 Q CA 2.406 58.254 55.803 0.076 0.000 0.838 415 Q CB -0.975 27.790 28.738 0.044 0.000 0.899 415 Q HN 0.582 nan 8.270 nan 0.000 0.423 416 A N 0.671 123.511 122.820 0.035 0.000 1.855 416 A HA 0.128 4.448 4.320 0.000 0.000 0.215 416 A C 2.408 180.002 177.584 0.018 0.000 1.191 416 A CA 2.932 54.980 52.037 0.020 0.000 0.613 416 A CB -1.225 17.786 19.000 0.020 0.000 0.829 416 A HN 0.938 nan 8.150 nan 0.000 0.442 417 E N -0.369 119.845 120.200 0.023 0.000 2.124 417 E HA -0.298 4.052 4.350 0.000 0.000 0.244 417 E C 2.365 178.974 176.600 0.015 0.000 1.019 417 E CA 3.141 59.553 56.400 0.019 0.000 0.941 417 E CB -1.570 28.144 29.700 0.023 0.000 0.851 417 E HN 1.489 nan 8.360 nan 0.000 0.537 418 A N 0.336 123.165 122.820 0.016 0.000 2.076 418 A HA 0.172 4.492 4.320 0.000 0.000 0.220 418 A C 2.723 180.311 177.584 0.006 0.000 1.160 418 A CA 3.270 55.314 52.037 0.011 0.000 0.653 418 A CB -1.107 17.900 19.000 0.012 0.000 0.801 418 A HN 1.576 nan 8.150 nan 0.000 0.455 419 I N -1.410 119.163 120.570 0.005 0.000 2.454 419 I HA 0.197 4.367 4.170 0.000 0.000 0.254 419 I C 2.421 178.539 176.117 0.002 0.000 1.156 419 I CA 2.270 63.570 61.300 0.000 0.000 1.433 419 I CB -1.562 36.437 38.000 -0.002 0.000 1.082 419 I HN 0.485 nan 8.210 nan 0.000 0.432 420 V N -1.017 118.899 119.914 0.005 0.000 3.085 420 V HA 0.246 4.366 4.120 0.000 0.000 0.245 420 V C 2.511 178.608 176.094 0.005 0.000 1.114 420 V CA 1.886 64.189 62.300 0.004 0.000 1.108 420 V CB -1.186 30.641 31.823 0.006 0.000 0.798 420 V HN 0.573 nan 8.190 nan 0.000 0.471 421 T N -0.220 114.338 114.554 0.006 0.000 3.051 421 T HA 0.456 4.806 4.350 0.000 0.000 0.269 421 T C 1.245 175.948 174.700 0.005 0.000 1.127 421 T CA 1.377 63.481 62.100 0.006 0.000 1.107 421 T CB -1.292 67.581 68.868 0.008 0.000 0.898 421 T HN 1.385 nan 8.240 nan 0.000 0.517 422 L N 0.536 121.761 121.223 0.004 0.000 2.453 422 L HA 0.506 4.846 4.340 0.000 0.000 0.283 422 L C 0.426 177.298 176.870 0.002 0.000 1.284 422 L CA 0.210 55.052 54.840 0.002 0.000 0.822 422 L CB -0.742 41.317 42.059 0.000 0.000 1.081 422 L HN 0.747 nan 8.230 nan 0.000 0.562 423 Q N -0.889 118.912 119.800 0.001 0.000 2.421 423 Q HA 0.628 4.968 4.340 0.000 0.000 0.280 423 Q C 0.436 176.436 176.000 0.000 0.000 1.085 423 Q CA -0.602 55.202 55.803 0.001 0.000 0.807 423 Q CB 1.654 30.393 28.738 0.002 0.000 1.405 423 Q HN 0.453 nan 8.270 nan 0.000 0.419 424 L N 0.097 121.321 121.223 0.000 0.000 2.349 424 L HA -0.213 4.128 4.340 0.000 0.000 0.220 424 L C 2.603 179.473 176.870 -0.000 0.000 1.130 424 L CA 2.390 57.230 54.840 -0.000 0.000 0.791 424 L CB -2.579 39.480 42.059 0.000 0.000 0.918 424 L HN 0.891 nan 8.230 nan 0.000 0.444 425 Y N 0.168 120.468 120.300 -0.000 0.000 1.979 425 Y HA -0.405 4.145 4.550 0.000 0.000 0.262 425 Y C 2.950 178.849 175.900 -0.001 0.000 1.142 425 Y CA 2.553 60.653 58.100 -0.001 0.000 1.096 425 Y CB -1.395 37.065 38.460 -0.000 0.000 0.958 425 Y HN 0.324 nan 8.280 nan 0.000 0.484 426 R N 0.387 120.886 120.500 -0.001 0.000 2.303 426 R HA -0.050 4.291 4.340 0.000 0.000 0.225 426 R C 2.500 178.798 176.300 -0.003 0.000 1.114 426 R CA 0.952 57.051 56.100 -0.002 0.000 1.007 426 R CB -2.143 28.156 30.300 -0.002 0.000 0.861 426 R HN 1.183 nan 8.270 nan 0.000 0.471 427 L N 0.240 121.462 121.223 -0.002 0.000 2.447 427 L HA 0.187 4.527 4.340 0.000 0.000 0.225 427 L C 2.527 179.395 176.870 -0.003 0.000 1.148 427 L CA 2.428 57.266 54.840 -0.003 0.000 0.808 427 L CB -2.268 39.789 42.059 -0.002 0.000 0.928 427 L HN 0.549 nan 8.230 nan 0.000 0.448 428 T N -0.944 113.609 114.554 -0.003 0.000 3.722 428 T HA 0.104 4.454 4.350 0.000 0.000 0.247 428 T C 0.964 175.661 174.700 -0.004 0.000 1.004 428 T CA -0.139 61.959 62.100 -0.003 0.000 0.947 428 T CB -1.218 67.649 68.868 -0.002 0.000 1.114 428 T HN 0.529 nan 8.240 nan 0.000 0.633 429 N N 2.494 121.192 118.700 -0.004 0.000 2.453 429 N HA 0.002 4.742 4.740 0.000 0.000 0.302 429 N C 1.732 177.239 175.510 -0.006 0.000 1.241 429 N CA 0.734 53.781 53.050 -0.005 0.000 1.129 429 N CB -0.058 38.425 38.487 -0.007 0.000 1.482 429 N HN 0.694 nan 8.380 nan 0.000 0.494 430 T N -0.751 113.800 114.554 -0.005 0.000 2.929 430 T HA -0.178 4.172 4.350 0.000 0.000 0.271 430 T C 1.464 176.160 174.700 -0.006 0.000 1.085 430 T CA 1.785 63.882 62.100 -0.005 0.000 1.125 430 T CB -0.423 68.442 68.868 -0.004 0.000 0.874 430 T HN 0.508 nan 8.240 nan 0.000 0.494 431 D N 0.638 121.034 120.400 -0.006 0.000 2.392 431 D HA 0.370 5.010 4.640 0.000 0.000 0.228 431 D C 2.323 178.618 176.300 -0.009 0.000 1.003 431 D CA 1.197 55.193 54.000 -0.008 0.000 0.917 431 D CB -1.276 39.519 40.800 -0.008 0.000 0.890 431 D HN 0.704 nan 8.370 nan 0.000 0.532 432 V N 0.310 120.219 119.914 -0.008 0.000 2.257 432 V HA -0.151 3.969 4.120 0.000 0.000 0.257 432 V C 3.020 179.108 176.094 -0.009 0.000 1.077 432 V CA 4.255 66.550 62.300 -0.009 0.000 1.063 432 V CB -0.919 30.899 31.823 -0.007 0.000 0.664 432 V HN 0.855 nan 8.190 nan 0.000 0.450 433 V N -1.452 118.457 119.914 -0.008 0.000 2.949 433 V HA 0.394 4.515 4.120 0.000 0.000 0.245 433 V C 2.569 178.658 176.094 -0.008 0.000 1.086 433 V CA 2.391 64.686 62.300 -0.008 0.000 1.097 433 V CB -0.122 31.697 31.823 -0.007 0.000 0.762 433 V HN 0.877 nan 8.190 nan 0.000 0.470 434 V N 0.151 120.060 119.914 -0.008 0.000 2.216 434 V HA -0.081 4.040 4.120 0.000 0.000 0.243 434 V C 2.921 179.009 176.094 -0.009 0.000 1.044 434 V CA 4.362 66.657 62.300 -0.008 0.000 0.995 434 V CB -1.189 30.630 31.823 -0.007 0.000 0.633 434 V HN 1.052 nan 8.190 nan 0.000 0.446 435 L N -0.611 120.606 121.223 -0.010 0.000 2.085 435 L HA -0.305 4.035 4.340 0.000 0.000 0.218 435 L C 2.853 179.715 176.870 -0.013 0.000 1.080 435 L CA 5.237 60.070 54.840 -0.012 0.000 0.776 435 L CB -2.304 39.746 42.059 -0.014 0.000 0.891 435 L HN 1.049 nan 8.230 nan 0.000 0.437 436 Q N -0.804 118.988 119.800 -0.013 0.000 2.096 436 Q HA -0.283 4.057 4.340 0.000 0.000 0.208 436 Q C 2.284 178.278 176.000 -0.011 0.000 0.993 436 Q CA 3.954 59.749 55.803 -0.013 0.000 0.862 436 Q CB -1.636 27.095 28.738 -0.011 0.000 0.915 436 Q HN 1.289 nan 8.270 nan 0.000 0.416 437 E N 0.041 120.235 120.200 -0.010 0.000 2.106 437 E HA -0.002 4.349 4.350 0.000 0.000 0.192 437 E C 2.139 178.734 176.600 -0.009 0.000 0.984 437 E CA 2.282 58.676 56.400 -0.009 0.000 0.806 437 E CB -1.209 28.486 29.700 -0.008 0.000 0.750 437 E HN 1.004 nan 8.360 nan 0.000 0.458 438 E N 0.141 120.335 120.200 -0.010 0.000 2.058 438 E HA -0.153 4.197 4.350 0.000 0.000 0.194 438 E C 2.338 178.932 176.600 -0.011 0.000 0.997 438 E CA 2.637 59.031 56.400 -0.011 0.000 0.801 438 E CB -1.527 28.167 29.700 -0.011 0.000 0.746 438 E HN 0.921 nan 8.360 nan 0.000 0.450 439 E N -0.055 120.138 120.200 -0.012 0.000 2.253 439 E HA -0.008 4.342 4.350 0.000 0.000 0.202 439 E C 2.298 178.892 176.600 -0.009 0.000 1.014 439 E CA 2.551 58.944 56.400 -0.011 0.000 0.823 439 E CB -0.815 28.877 29.700 -0.014 0.000 0.736 439 E HN 1.020 nan 8.360 nan 0.000 0.478 440 A N -0.599 122.216 122.820 -0.009 0.000 1.973 440 A HA 0.394 4.714 4.320 0.000 0.000 0.210 440 A C 2.422 180.001 177.584 -0.009 0.000 1.200 440 A CA 1.529 53.561 52.037 -0.008 0.000 0.707 440 A CB -0.296 18.700 19.000 -0.008 0.000 0.862 440 A HN 0.659 nan 8.150 nan 0.000 0.461 441 E N -0.372 119.823 120.200 -0.010 0.000 2.023 441 E HA -0.037 4.313 4.350 0.000 0.000 0.196 441 E C 2.201 178.794 176.600 -0.013 0.000 1.003 441 E CA 2.429 58.823 56.400 -0.011 0.000 0.809 441 E CB -1.584 28.109 29.700 -0.011 0.000 0.755 441 E HN 1.256 nan 8.360 nan 0.000 0.449 442 L N 0.242 121.457 121.223 -0.013 0.000 2.395 442 L HA 0.315 4.655 4.340 0.000 0.000 0.218 442 L C 2.569 179.430 176.870 -0.015 0.000 1.130 442 L CA 2.116 56.946 54.840 -0.017 0.000 0.826 442 L CB -1.062 40.987 42.059 -0.017 0.000 0.941 442 L HN 0.497 nan 8.230 nan 0.000 0.451 443 R N -0.334 120.159 120.500 -0.011 0.000 2.200 443 R HA 0.030 4.370 4.340 0.000 0.000 0.208 443 R C 2.422 178.717 176.300 -0.010 0.000 1.033 443 R CA 1.366 57.461 56.100 -0.009 0.000 1.000 443 R CB -0.041 30.256 30.300 -0.006 0.000 0.906 443 R HN 0.674 nan 8.270 nan 0.000 0.462 444 E N 1.068 121.262 120.200 -0.010 0.000 2.015 444 E HA -0.191 4.159 4.350 0.000 0.000 0.191 444 E C 2.108 178.701 176.600 -0.012 0.000 0.991 444 E CA 1.837 58.231 56.400 -0.010 0.000 0.802 444 E CB -0.900 28.795 29.700 -0.009 0.000 0.759 444 E HN 0.558 nan 8.360 nan 0.000 0.447 445 K N -0.070 120.321 120.400 -0.016 0.000 2.103 445 K HA 0.162 4.482 4.320 0.000 0.000 0.207 445 K C 2.473 179.060 176.600 -0.022 0.000 1.048 445 K CA 2.309 58.584 56.287 -0.019 0.000 0.930 445 K CB -1.563 30.922 32.500 -0.025 0.000 0.716 445 K HN 1.191 nan 8.250 nan 0.000 0.444 446 I N 0.104 120.661 120.570 -0.022 0.000 3.291 446 I HA 0.545 4.715 4.170 0.000 0.000 0.279 446 I C 2.619 178.727 176.117 -0.015 0.000 1.294 446 I CA 1.666 62.953 61.300 -0.022 0.000 1.428 446 I CB -1.409 36.578 38.000 -0.021 0.000 1.070 446 I HN 0.614 nan 8.210 nan 0.000 0.478 447 A N -0.471 122.342 122.820 -0.012 0.000 1.887 447 A HA 0.083 4.403 4.320 0.000 0.000 0.212 447 A C 2.337 179.916 177.584 -0.008 0.000 1.198 447 A CA 1.452 53.484 52.037 -0.009 0.000 0.628 447 A CB -0.408 18.587 19.000 -0.007 0.000 0.847 447 A HN 0.691 nan 8.150 nan 0.000 0.449 448 M N -0.032 119.563 119.600 -0.009 0.000 2.074 448 M HA -0.079 4.401 4.480 0.000 0.000 0.259 448 M C 2.463 178.758 176.300 -0.008 0.000 1.079 448 M CA 2.206 57.501 55.300 -0.008 0.000 1.119 448 M CB -0.623 31.972 32.600 -0.009 0.000 1.297 448 M HN 0.368 nan 8.290 nan 0.000 0.416 449 L N 0.197 121.413 121.223 -0.011 0.000 1.991 449 L HA -0.226 4.114 4.340 0.000 0.000 0.221 449 L C 2.662 179.528 176.870 -0.007 0.000 1.079 449 L CA 3.023 57.857 54.840 -0.010 0.000 0.778 449 L CB -2.818 39.230 42.059 -0.019 0.000 0.893 449 L HN 0.697 nan 8.230 nan 0.000 0.437 450 A N -1.151 121.664 122.820 -0.009 0.000 2.070 450 A HA 0.181 4.501 4.320 0.000 0.000 0.220 450 A C 2.710 180.292 177.584 -0.003 0.000 1.159 450 A CA 2.173 54.206 52.037 -0.005 0.000 0.656 450 A CB -0.826 18.170 19.000 -0.007 0.000 0.800 450 A HN 1.547 nan 8.150 nan 0.000 0.453 451 A N -0.172 122.646 122.820 -0.004 0.000 1.970 451 A HA 0.216 4.537 4.320 0.000 0.000 0.216 451 A C 2.256 179.839 177.584 -0.002 0.000 1.170 451 A CA 1.396 53.431 52.037 -0.003 0.000 0.645 451 A CB -0.999 17.999 19.000 -0.004 0.000 0.816 451 A HN 1.170 nan 8.150 nan 0.000 0.447 452 I N -0.415 120.154 120.570 -0.002 0.000 2.850 452 I HA 0.070 4.240 4.170 0.000 0.000 0.266 452 I C 2.521 178.639 176.117 0.000 0.000 1.257 452 I CA 1.989 63.288 61.300 -0.001 0.000 1.465 452 I CB -2.005 35.995 38.000 0.001 0.000 1.091 452 I HN 0.554 nan 8.210 nan 0.000 0.467 453 I N 0.053 120.624 120.570 0.001 0.000 2.584 453 I HA 0.396 4.566 4.170 0.000 0.000 0.255 453 I C 2.555 178.673 176.117 0.001 0.000 1.145 453 I CA 1.807 63.108 61.300 0.002 0.000 1.462 453 I CB -1.317 36.685 38.000 0.003 0.000 1.102 453 I HN 0.462 nan 8.210 nan 0.000 0.433 454 G N -0.005 108.795 108.800 -0.001 0.000 2.833 454 G HA2 0.327 4.287 3.960 0.000 0.000 0.210 454 G HA3 0.327 4.287 3.960 0.000 0.000 0.210 454 G C 0.699 175.598 174.900 -0.003 0.000 1.139 454 G CA 0.989 46.088 45.100 -0.001 0.000 0.771 454 G HN 0.783 nan 8.290 nan 0.000 0.535 455 D N 0.709 121.107 120.400 -0.003 0.000 2.517 455 D HA 0.513 5.153 4.640 0.000 0.000 0.220 455 D C 1.243 177.540 176.300 -0.005 0.000 1.158 455 D CA 0.536 54.533 54.000 -0.004 0.000 0.992 455 D CB -0.628 40.169 40.800 -0.004 0.000 1.058 455 D HN 0.416 nan 8.370 nan 0.000 0.516 456 E N -0.268 119.928 120.200 -0.006 0.000 2.118 456 E HA -0.155 4.195 4.350 0.000 0.000 0.195 456 E C 2.383 178.977 176.600 -0.010 0.000 0.992 456 E CA 2.142 58.537 56.400 -0.008 0.000 0.804 456 E CB -0.811 28.884 29.700 -0.009 0.000 0.741 456 E HN 0.804 nan 8.360 nan 0.000 0.458 457 R N -0.393 120.100 120.500 -0.010 0.000 2.075 457 R HA 0.157 4.497 4.340 0.000 0.000 0.226 457 R C 2.957 179.251 176.300 -0.010 0.000 1.114 457 R CA 2.345 58.437 56.100 -0.012 0.000 0.972 457 R CB -1.846 28.446 30.300 -0.012 0.000 0.869 457 R HN 0.721 nan 8.270 nan 0.000 0.437 458 T N -0.271 114.278 114.554 -0.008 0.000 2.788 458 T HA 0.074 4.424 4.350 0.000 0.000 0.268 458 T C 2.553 177.250 174.700 -0.005 0.000 1.044 458 T CA 3.757 65.853 62.100 -0.006 0.000 1.139 458 T CB -0.616 68.249 68.868 -0.004 0.000 0.867 458 T HN 0.660 nan 8.240 nan 0.000 0.454 459 M N 0.798 120.395 119.600 -0.005 0.000 2.110 459 M HA 0.103 4.583 4.480 0.000 0.000 0.257 459 M C 2.712 179.010 176.300 -0.003 0.000 1.071 459 M CA 3.139 58.437 55.300 -0.003 0.000 1.096 459 M CB -2.455 30.142 32.600 -0.004 0.000 1.300 459 M HN 0.956 nan 8.290 nan 0.000 0.411 460 Y N 0.112 120.408 120.300 -0.007 0.000 2.274 460 Y HA -0.003 4.547 4.550 0.000 0.000 0.290 460 Y C 2.587 178.483 175.900 -0.007 0.000 1.145 460 Y CA 2.909 61.004 58.100 -0.008 0.000 1.203 460 Y CB -2.376 36.074 38.460 -0.017 0.000 0.984 460 Y HN 0.904 nan 8.280 nan 0.000 0.533 461 N N 0.644 119.339 118.700 -0.008 0.000 2.149 461 N HA -0.039 4.701 4.740 0.000 0.000 0.188 461 N C 2.311 177.820 175.510 -0.002 0.000 1.019 461 N CA 3.053 56.099 53.050 -0.006 0.000 0.857 461 N CB -1.093 37.391 38.487 -0.005 0.000 0.997 461 N HN 1.205 nan 8.380 nan 0.000 0.426 462 L N -0.465 120.758 121.223 -0.000 0.000 1.924 462 L HA 0.131 4.471 4.340 0.000 0.000 0.222 462 L C 3.423 180.297 176.870 0.006 0.000 1.081 462 L CA 4.320 59.162 54.840 0.003 0.000 0.780 462 L CB -1.959 40.102 42.059 0.004 0.000 0.891 462 L HN 0.856 nan 8.230 nan 0.000 0.434 463 M N 0.050 119.656 119.600 0.009 0.000 2.419 463 M HA -0.043 4.437 4.480 0.000 0.000 0.260 463 M C 2.537 178.846 176.300 0.015 0.000 1.073 463 M CA 3.879 59.191 55.300 0.020 0.000 1.056 463 M CB -2.568 30.049 32.600 0.028 0.000 1.394 463 M HN 1.072 nan 8.290 nan 0.000 0.444 464 K N 0.403 120.806 120.400 0.004 0.000 1.974 464 K HA 0.133 4.453 4.320 0.000 0.000 0.211 464 K C 2.563 179.163 176.600 0.001 0.000 1.039 464 K CA 2.935 59.220 56.287 -0.002 0.000 0.947 464 K CB -1.706 30.790 32.500 -0.006 0.000 0.735 464 K HN 0.920 nan 8.250 nan 0.000 0.441 465 K N 0.524 120.925 120.400 0.002 0.000 2.144 465 K HA -0.205 4.115 4.320 0.000 0.000 0.209 465 K C 2.504 179.107 176.600 0.005 0.000 1.047 465 K CA 2.765 59.054 56.287 0.003 0.000 0.927 465 K CB -1.700 30.802 32.500 0.003 0.000 0.716 465 K HN 0.874 nan 8.250 nan 0.000 0.454 466 E N -0.105 120.100 120.200 0.008 0.000 2.015 466 E HA 0.197 4.547 4.350 0.000 0.000 0.191 466 E C 2.718 179.326 176.600 0.012 0.000 0.991 466 E CA 2.199 58.606 56.400 0.012 0.000 0.802 466 E CB -1.370 28.340 29.700 0.018 0.000 0.759 466 E HN 1.086 nan 8.360 nan 0.000 0.447 467 L N 0.890 122.121 121.223 0.014 0.000 2.083 467 L HA 0.140 4.481 4.340 0.000 0.000 0.209 467 L C 3.104 179.971 176.870 -0.005 0.000 1.083 467 L CA 3.609 58.453 54.840 0.007 0.000 0.752 467 L CB -2.359 39.699 42.059 -0.002 0.000 0.899 467 L HN 0.782 nan 8.230 nan 0.000 0.433 468 R N 0.013 120.511 120.500 -0.004 0.000 2.117 468 R HA -0.135 4.205 4.340 0.000 0.000 0.243 468 R C 2.393 178.692 176.300 -0.001 0.000 1.143 468 R CA 3.154 59.252 56.100 -0.003 0.000 0.968 468 R CB -1.919 28.381 30.300 0.000 0.000 0.863 468 R HN 1.013 nan 8.270 nan 0.000 0.444 469 E N 0.146 120.347 120.200 0.002 0.000 2.051 469 E HA 0.124 4.474 4.350 0.000 0.000 0.192 469 E C 2.614 179.215 176.600 0.001 0.000 0.991 469 E CA 1.983 58.385 56.400 0.002 0.000 0.799 469 E CB -1.197 28.506 29.700 0.004 0.000 0.748 469 E HN 0.978 nan 8.360 nan 0.000 0.449 470 V N 1.085 121.000 119.914 0.002 0.000 2.358 470 V HA 0.007 4.127 4.120 0.000 0.000 0.246 470 V C 2.836 178.927 176.094 -0.004 0.000 1.047 470 V CA 3.921 66.222 62.300 0.000 0.000 1.035 470 V CB -1.626 30.200 31.823 0.004 0.000 0.658 470 V HN 0.679 nan 8.190 nan 0.000 0.452 471 K N 0.116 120.512 120.400 -0.007 0.000 2.184 471 K HA -0.326 3.994 4.320 0.000 0.000 0.210 471 K C 2.327 178.925 176.600 -0.003 0.000 1.048 471 K CA 3.986 60.268 56.287 -0.008 0.000 0.931 471 K CB -1.451 31.044 32.500 -0.008 0.000 0.718 471 K HN 0.996 nan 8.250 nan 0.000 0.465 472 K N -0.602 119.797 120.400 -0.001 0.000 2.157 472 K HA 0.344 4.665 4.320 0.000 0.000 0.207 472 K C 2.796 179.396 176.600 0.000 0.000 1.030 472 K CA 1.728 58.016 56.287 0.001 0.000 0.965 472 K CB -1.268 31.233 32.500 0.002 0.000 0.877 472 K HN 0.766 nan 8.250 nan 0.000 0.460 473 K N -0.316 120.084 120.400 -0.000 0.000 1.965 473 K HA 0.108 4.428 4.320 0.000 0.000 0.220 473 K C 2.244 178.843 176.600 -0.001 0.000 1.046 473 K CA 2.385 58.672 56.287 -0.000 0.000 0.974 473 K CB -1.825 30.674 32.500 -0.001 0.000 0.738 473 K HN 1.086 nan 8.250 nan 0.000 0.444 474 F N 1.750 121.699 119.950 -0.002 0.000 2.811 474 F HA 0.656 5.184 4.527 0.000 0.000 0.292 474 F C 1.144 176.942 175.800 -0.003 0.000 1.240 474 F CA -0.593 57.405 58.000 -0.003 0.000 1.422 474 F CB -1.753 37.244 39.000 -0.004 0.000 1.045 474 F HN 0.663 nan 8.300 nan 0.000 0.512 475 A N 0.819 123.638 122.820 -0.002 0.000 2.354 475 A HA 0.713 5.033 4.320 0.000 0.000 0.269 475 A C 0.602 178.185 177.584 -0.002 0.000 1.109 475 A CA 0.522 52.557 52.037 -0.003 0.000 0.800 475 A CB -0.176 18.823 19.000 -0.001 0.000 1.045 475 A HN 1.463 nan 8.150 nan 0.000 0.489 476 T N 1.905 116.457 114.554 -0.004 0.000 2.888 476 T HA 0.659 5.010 4.350 0.000 0.000 0.284 476 T C -1.190 173.510 174.700 -0.000 0.000 1.017 476 T CA -1.886 60.213 62.100 -0.001 0.000 1.022 476 T CB 0.269 69.133 68.868 -0.005 0.000 1.013 476 T HN 0.462 nan 8.240 nan 0.000 0.465 477 P HA 0.446 nan 4.420 nan 0.000 0.214 477 P C 0.383 177.684 177.300 0.002 0.000 1.206 477 P CA 0.651 63.754 63.100 0.004 0.000 0.715 477 P CB -0.099 31.606 31.700 0.009 0.000 0.633 478 R N -2.088 118.415 120.500 0.005 0.000 2.734 478 R HA 0.825 5.165 4.340 0.000 0.000 0.271 478 R C -0.784 175.523 176.300 0.011 0.000 1.021 478 R CA -0.069 56.033 56.100 0.003 0.000 0.893 478 R CB 0.297 30.598 30.300 0.001 0.000 1.244 478 R HN 0.655 nan 8.270 nan 0.000 0.464 479 L N 0.000 121.230 121.223 0.012 0.000 2.949 479 L HA 0.000 4.340 4.340 0.000 0.000 0.249 479 L CA 0.000 54.860 54.840 0.033 0.000 0.813 479 L CB 0.000 42.088 42.059 0.049 0.000 0.961 479 L HN 0.000 nan 8.230 nan 0.000 0.502