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 3lkb_1_B DATA FIRST_RESID 3 DATA SEQUENCE LGQQQVTLFW SGAITGPTSD AGAPYGAAVE DYCKWANERK LVPGVVFNCV DATA SEQUENCE VRDDQYNNAN TQRFFEEAVD RFKIPVFLSY ATGANLQLKP LIQELRIPTI DATA SEQUENCE PASMHIELID PPNNDYIFLP TTSYSEQVVA LLEYIAREKK GAKVALVVHP DATA SEQUENCE SPFGRAPVED ARKAARELGL QIVDVQEVGS GNLDNTALLK RFEQAGVEYV DATA SEQUENCE VHQNVAGPVA NILKDAKRLG LKMRHLGAHY TGGPDLIALA GDAAEGFLWA DATA SEQUENCE TSFYMAHEDT PGIRLQKEIG RKYGRPENFI ESVNYTNGML AAAIAVEAIR DATA SEQUENCE RAQERFKRIT NETVYQAIVG MNGPNAFKPG FAVSTKQGVE IDFTKSEHTG DATA SEQUENCE AEGLRILEAK GGRFVPVTEP FTSALFRKVH YG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.862 176.870 -0.014 0.000 1.165 3 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 3 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 4 G N 1.648 110.440 108.800 -0.013 0.000 2.176 4 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 4 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 4 G C 0.148 175.035 174.900 -0.022 0.000 0.979 4 G CA 0.261 45.352 45.100 -0.015 0.000 0.641 4 G HN 0.541 nan 8.290 nan 0.000 0.530 5 Q N 0.221 120.004 119.800 -0.028 0.000 2.259 5 Q HA 0.325 4.665 4.340 0.000 0.000 0.249 5 Q C 0.396 176.367 176.000 -0.047 0.000 0.914 5 Q CA -0.369 55.408 55.803 -0.043 0.000 0.904 5 Q CB 1.300 30.006 28.738 -0.053 0.000 1.213 5 Q HN 0.599 nan 8.270 nan 0.000 0.428 6 Q N 2.199 121.963 119.800 -0.060 0.000 2.271 6 Q HA -0.031 4.309 4.340 0.000 0.000 0.273 6 Q C -0.553 175.394 176.000 -0.087 0.000 1.051 6 Q CA 0.129 55.896 55.803 -0.060 0.000 0.901 6 Q CB 0.600 29.303 28.738 -0.059 0.000 1.174 6 Q HN 0.419 nan 8.270 nan 0.000 0.385 7 Q N 3.544 123.314 119.800 -0.049 0.000 2.307 7 Q HA 0.287 4.627 4.340 0.000 0.000 0.259 7 Q C -1.452 174.526 176.000 -0.036 0.000 0.998 7 Q CA -0.401 55.375 55.803 -0.045 0.000 0.923 7 Q CB 0.898 29.639 28.738 0.006 0.000 1.196 7 Q HN 0.516 nan 8.270 nan 0.000 0.416 8 V N 4.159 124.026 119.914 -0.078 0.000 2.384 8 V HA 0.255 4.375 4.120 0.000 0.000 0.287 8 V C -0.020 176.142 176.094 0.114 0.000 1.020 8 V CA -0.677 61.630 62.300 0.012 0.000 0.850 8 V CB 1.826 33.636 31.823 -0.022 0.000 0.987 8 V HN 0.765 nan 8.190 nan 0.000 0.436 9 T N 6.431 121.038 114.554 0.088 0.000 2.749 9 T HA 0.391 4.741 4.350 0.000 0.000 0.295 9 T C -0.314 174.489 174.700 0.172 0.000 0.936 9 T CA -0.050 62.066 62.100 0.026 0.000 1.060 9 T CB 0.563 69.290 68.868 -0.235 0.000 0.904 9 T HN 0.289 nan 8.240 nan 0.000 0.500 10 L N 5.432 126.771 121.223 0.194 0.000 2.255 10 L HA 0.513 4.853 4.340 0.000 0.000 0.289 10 L C -0.839 176.199 176.870 0.279 0.000 1.046 10 L CA -0.586 54.387 54.840 0.222 0.000 0.816 10 L CB 0.023 42.148 42.059 0.111 0.000 1.197 10 L HN 0.562 nan 8.230 nan 0.000 0.427 11 F N 5.015 125.099 119.950 0.224 0.000 2.444 11 F HA 0.549 5.076 4.527 0.000 0.000 0.342 11 F C -1.198 174.882 175.800 0.467 0.000 1.121 11 F CA -0.790 57.384 58.000 0.291 0.000 0.997 11 F CB 1.040 40.207 39.000 0.278 0.000 1.130 11 F HN 0.527 nan 8.300 nan 0.000 0.454 12 W N 5.960 126.883 121.300 -0.628 0.000 3.022 12 W HA 0.618 5.278 4.660 0.000 0.000 0.335 12 W C -1.741 174.358 176.519 -0.700 0.000 1.133 12 W CA -0.777 56.269 57.345 -0.499 0.000 1.219 12 W CB 1.965 31.339 29.460 -0.144 0.000 1.409 12 W HN 0.591 nan 8.180 nan 0.000 0.507 13 S N 4.008 119.022 115.700 -1.143 0.000 2.614 13 S HA 0.891 5.361 4.470 0.000 0.000 0.288 13 S C -0.647 173.075 174.600 -1.463 0.000 1.137 13 S CA 0.173 57.851 58.200 -0.869 0.000 0.992 13 S CB 0.850 63.956 63.200 -0.155 0.000 1.026 13 S HN 1.236 nan 8.310 nan 0.000 0.486 14 G N 1.581 109.501 108.800 -1.467 0.000 2.488 14 G HA2 0.605 4.565 3.960 0.000 0.000 0.301 14 G HA3 0.605 4.565 3.960 0.000 0.000 0.301 14 G C -1.051 173.476 174.900 -0.621 0.000 1.339 14 G CA -0.129 44.115 45.100 -1.427 0.000 0.803 14 G HN 1.197 nan 8.290 nan 0.000 0.482 15 A N 0.318 122.774 122.820 -0.606 0.000 2.922 15 A HA 0.540 4.861 4.320 0.000 0.000 0.298 15 A C 1.352 178.922 177.584 -0.023 0.000 1.588 15 A CA -0.399 51.563 52.037 -0.124 0.000 1.288 15 A CB -0.830 18.203 19.000 0.056 0.000 1.130 15 A HN 0.569 nan 8.150 nan 0.000 0.557 16 I N 0.943 121.579 120.570 0.111 0.000 2.286 16 I HA -0.126 4.044 4.170 0.000 0.000 0.248 16 I C 1.701 177.880 176.117 0.104 0.000 1.115 16 I CA 1.703 63.092 61.300 0.148 0.000 1.392 16 I CB -0.147 37.963 38.000 0.183 0.000 1.065 16 I HN 0.702 nan 8.210 nan 0.000 0.418 17 T N -2.244 112.363 114.554 0.089 0.000 2.858 17 T HA 0.712 5.062 4.350 0.000 0.000 0.285 17 T C 0.219 174.959 174.700 0.067 0.000 1.052 17 T CA -0.168 61.976 62.100 0.074 0.000 1.009 17 T CB 1.674 70.587 68.868 0.075 0.000 1.241 17 T HN 0.476 nan 8.240 nan 0.000 0.542 18 G N 1.134 109.968 108.800 0.058 0.000 2.642 18 G HA2 -0.021 3.939 3.960 0.000 0.000 0.231 18 G HA3 -0.021 3.939 3.960 0.000 0.000 0.231 18 G C -2.864 172.048 174.900 0.019 0.000 1.338 18 G CA -0.530 44.604 45.100 0.057 0.000 0.883 18 G HN 0.890 nan 8.290 nan 0.000 0.570 19 P HA 0.266 nan 4.420 nan 0.000 0.265 19 P C 0.961 178.048 177.300 -0.356 0.000 1.193 19 P CA 2.170 65.212 63.100 -0.097 0.000 0.765 19 P CB 0.541 32.231 31.700 -0.017 0.000 0.823 20 T N -1.188 113.163 114.554 -0.338 0.000 6.386 20 T HA -0.251 4.099 4.350 0.000 0.000 0.278 20 T C 1.155 175.765 174.700 -0.150 0.000 2.163 20 T CA 1.459 63.330 62.100 -0.383 0.000 3.541 20 T CB -2.963 65.435 68.868 -0.784 0.000 1.383 20 T HN 0.477 nan 8.240 nan 0.000 1.186 21 S N 0.617 116.272 115.700 -0.076 0.000 2.469 21 S HA -0.075 4.395 4.470 0.000 0.000 0.238 21 S C 1.446 176.036 174.600 -0.015 0.000 0.998 21 S CA 1.049 59.241 58.200 -0.014 0.000 0.957 21 S CB -0.275 62.935 63.200 0.017 0.000 0.764 21 S HN 0.635 nan 8.310 nan 0.000 0.514 22 D N 2.243 122.619 120.400 -0.040 0.000 2.190 22 D HA -0.026 4.614 4.640 0.000 0.000 0.200 22 D C 1.986 178.251 176.300 -0.059 0.000 0.992 22 D CA 1.512 55.475 54.000 -0.061 0.000 0.854 22 D CB -0.313 40.450 40.800 -0.062 0.000 0.936 22 D HN 0.636 nan 8.370 nan 0.000 0.462 23 A N -0.008 122.813 122.820 0.001 0.000 1.942 23 A HA 0.263 4.583 4.320 0.000 0.000 0.209 23 A C 2.277 179.958 177.584 0.162 0.000 1.214 23 A CA 1.135 53.237 52.037 0.109 0.000 0.686 23 A CB -0.507 18.558 19.000 0.107 0.000 0.871 23 A HN 0.249 nan 8.150 nan 0.000 0.460 24 G N -0.238 108.633 108.800 0.118 0.000 2.421 24 G HA2 0.126 4.086 3.960 0.000 0.000 0.217 24 G HA3 0.126 4.086 3.960 0.000 0.000 0.217 24 G C 1.631 176.577 174.900 0.077 0.000 1.143 24 G CA 1.296 46.410 45.100 0.023 0.000 0.784 24 G HN 0.676 nan 8.290 nan 0.000 0.541 25 A N 1.845 124.711 122.820 0.077 0.000 1.845 25 A HA 0.042 4.362 4.320 0.000 0.000 0.215 25 A C 0.828 178.537 177.584 0.209 0.000 1.195 25 A CA 1.931 54.063 52.037 0.159 0.000 0.616 25 A CB -1.134 17.999 19.000 0.222 0.000 0.832 25 A HN 0.367 nan 8.150 nan 0.000 0.443 26 P HA -0.150 nan 4.420 nan 0.000 0.218 26 P C 1.388 178.769 177.300 0.136 0.000 1.149 26 P CA 1.190 64.313 63.100 0.038 0.000 0.817 26 P CB -0.222 31.315 31.700 -0.272 0.000 0.785 27 Y N 1.193 121.450 120.300 -0.072 0.000 2.114 27 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 27 Y C 2.662 178.240 175.900 -0.538 0.000 1.143 27 Y CA 2.231 60.213 58.100 -0.196 0.000 1.135 27 Y CB -0.974 37.477 38.460 -0.015 0.000 0.980 27 Y HN -0.083 nan 8.280 nan 0.000 0.499 28 G N -0.523 107.967 108.800 -0.516 0.000 2.422 28 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 28 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 28 G C 1.781 176.426 174.900 -0.426 0.000 1.146 28 G CA 0.822 45.300 45.100 -1.036 0.000 0.769 28 G HN 0.581 nan 8.290 nan 0.000 0.547 29 A N 1.200 123.956 122.820 -0.107 0.000 1.908 29 A HA 0.198 4.519 4.320 0.000 0.000 0.218 29 A C 2.794 180.400 177.584 0.036 0.000 1.181 29 A CA 2.358 54.439 52.037 0.072 0.000 0.627 29 A CB -0.731 18.462 19.000 0.322 0.000 0.818 29 A HN 0.774 nan 8.150 nan 0.000 0.445 30 A N -0.687 122.042 122.820 -0.152 0.000 1.930 30 A HA 0.075 4.395 4.320 0.000 0.000 0.217 30 A C 2.218 179.564 177.584 -0.397 0.000 1.175 30 A CA 1.584 53.297 52.037 -0.539 0.000 0.627 30 A CB -0.850 17.605 19.000 -0.907 0.000 0.815 30 A HN 0.370 nan 8.150 nan 0.000 0.443 31 V N -0.027 119.624 119.914 -0.438 0.000 2.255 31 V HA -0.304 3.816 4.120 0.000 0.000 0.247 31 V C 2.506 178.498 176.094 -0.171 0.000 1.051 31 V CA 2.438 64.541 62.300 -0.327 0.000 1.018 31 V CB -0.801 30.767 31.823 -0.425 0.000 0.641 31 V HN 0.742 nan 8.190 nan 0.000 0.445 32 E N -0.105 119.992 120.200 -0.171 0.000 2.085 32 E HA -0.263 4.087 4.350 0.000 0.000 0.194 32 E C 1.870 178.394 176.600 -0.127 0.000 0.994 32 E CA 1.730 58.059 56.400 -0.118 0.000 0.801 32 E CB -0.057 29.578 29.700 -0.109 0.000 0.743 32 E HN 0.638 nan 8.360 nan 0.000 0.453 33 D N -0.640 119.701 120.400 -0.098 0.000 2.103 33 D HA -0.152 4.488 4.640 0.000 0.000 0.199 33 D C 1.606 177.944 176.300 0.063 0.000 0.978 33 D CA 0.770 54.727 54.000 -0.071 0.000 0.829 33 D CB -0.530 40.363 40.800 0.155 0.000 0.981 33 D HN 0.241 nan 8.370 nan 0.000 0.464 34 Y N 0.998 121.254 120.300 -0.073 0.000 2.207 34 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 34 Y C 2.415 178.344 175.900 0.048 0.000 1.156 34 Y CA 0.864 58.961 58.100 -0.004 0.000 1.182 34 Y CB -0.407 37.976 38.460 -0.129 0.000 0.979 34 Y HN 0.019 nan 8.280 nan 0.000 0.521 35 C N 0.506 119.805 119.300 -0.002 0.000 2.436 35 C HA -0.180 4.280 4.460 0.000 0.000 0.277 35 C C 2.700 177.666 174.990 -0.040 0.000 1.241 35 C CA 1.439 60.401 59.018 -0.094 0.000 1.721 35 C CB -0.885 26.814 27.740 -0.069 0.000 2.043 35 C HN 0.467 nan 8.230 nan 0.000 0.472 36 K N 0.131 120.494 120.400 -0.060 0.000 2.113 36 K HA -0.187 4.133 4.320 0.000 0.000 0.208 36 K C 1.859 178.538 176.600 0.131 0.000 1.047 36 K CA 1.482 57.739 56.287 -0.050 0.000 0.928 36 K CB -0.965 31.301 32.500 -0.390 0.000 0.716 36 K HN 0.841 nan 8.250 nan 0.000 0.446 37 W N 1.475 122.762 121.300 -0.022 0.000 2.381 37 W HA -0.111 4.549 4.660 0.000 0.000 0.301 37 W C 1.818 178.272 176.519 -0.110 0.000 1.205 37 W CA 1.659 59.001 57.345 -0.004 0.000 1.285 37 W CB -0.143 29.278 29.460 -0.066 0.000 1.133 37 W HN 0.093 nan 8.180 nan 0.000 0.521 38 A N 1.548 124.280 122.820 -0.147 0.000 1.948 38 A HA -0.303 4.017 4.320 0.000 0.000 0.220 38 A C 1.749 179.343 177.584 0.016 0.000 1.177 38 A CA 2.160 54.131 52.037 -0.110 0.000 0.636 38 A CB -1.099 17.841 19.000 -0.099 0.000 0.815 38 A HN 0.392 nan 8.150 nan 0.000 0.449 39 N N -0.126 118.615 118.700 0.068 0.000 2.106 39 N HA -0.111 4.629 4.740 0.000 0.000 0.188 39 N C 1.643 177.115 175.510 -0.063 0.000 1.029 39 N CA 1.284 54.363 53.050 0.048 0.000 0.848 39 N CB -0.460 38.073 38.487 0.076 0.000 1.007 39 N HN 0.514 nan 8.380 nan 0.000 0.423 40 E N 0.439 120.568 120.200 -0.119 0.000 2.160 40 E HA -0.107 4.243 4.350 0.000 0.000 0.195 40 E C 1.093 177.510 176.600 -0.305 0.000 0.991 40 E CA 0.840 57.128 56.400 -0.187 0.000 0.810 40 E CB 0.181 29.758 29.700 -0.205 0.000 0.742 40 E HN 0.282 nan 8.360 nan 0.000 0.466 41 R N 0.460 120.705 120.500 -0.425 0.000 2.437 41 R HA 0.040 4.380 4.340 0.000 0.000 0.257 41 R C -0.011 176.159 176.300 -0.217 0.000 0.927 41 R CA -0.005 55.837 56.100 -0.429 0.000 1.078 41 R CB 0.435 30.282 30.300 -0.754 0.000 1.161 41 R HN 0.022 nan 8.270 nan 0.000 0.529 42 K N 1.444 121.758 120.400 -0.143 0.000 3.730 42 K HA -0.195 4.125 4.320 0.000 0.000 0.276 42 K C 0.726 177.311 176.600 -0.025 0.000 0.904 42 K CA 0.437 56.687 56.287 -0.061 0.000 0.741 42 K CB -2.417 30.047 32.500 -0.060 0.000 1.542 42 K HN 0.251 nan 8.250 nan 0.000 0.446 43 L N -0.201 121.035 121.223 0.021 0.000 2.042 43 L HA -0.129 4.211 4.340 0.000 0.000 0.210 43 L C 1.486 178.413 176.870 0.096 0.000 1.076 43 L CA 1.607 56.492 54.840 0.076 0.000 0.749 43 L CB -0.129 42.010 42.059 0.133 0.000 0.893 43 L HN 0.507 nan 8.230 nan 0.000 0.432 44 V N -0.392 119.589 119.914 0.111 0.000 2.334 44 V HA 0.428 4.548 4.120 0.000 0.000 0.281 44 V C -2.476 173.602 176.094 -0.028 0.000 1.016 44 V CA -2.247 60.083 62.300 0.049 0.000 0.832 44 V CB 1.146 33.022 31.823 0.089 0.000 0.999 44 V HN -0.102 nan 8.190 nan 0.000 0.439 45 P HA 0.331 nan 4.420 nan 0.000 0.264 45 P C 1.010 178.280 177.300 -0.051 0.000 1.193 45 P CA 1.544 64.624 63.100 -0.033 0.000 0.763 45 P CB 0.874 32.563 31.700 -0.018 0.000 0.810 46 G N 1.577 110.341 108.800 -0.060 0.000 2.179 46 G HA2 -0.180 3.780 3.960 0.000 0.000 0.260 46 G HA3 -0.180 3.780 3.960 0.000 0.000 0.260 46 G C 0.036 174.878 174.900 -0.098 0.000 0.977 46 G CA 0.170 45.232 45.100 -0.064 0.000 0.641 46 G HN 0.778 nan 8.290 nan 0.000 0.533 47 V N -1.255 118.566 119.914 -0.154 0.000 2.604 47 V HA 0.892 5.013 4.120 0.000 0.000 0.305 47 V C 0.300 176.198 176.094 -0.327 0.000 1.043 47 V CA -0.549 61.600 62.300 -0.253 0.000 0.888 47 V CB 2.053 33.653 31.823 -0.372 0.000 0.995 47 V HN 1.525 nan 8.190 nan 0.000 0.429 48 V N 2.435 122.183 119.914 -0.277 0.000 2.435 48 V HA 0.675 4.795 4.120 0.000 0.000 0.290 48 V C -0.497 175.438 176.094 -0.266 0.000 1.030 48 V CA -0.547 61.620 62.300 -0.221 0.000 0.881 48 V CB 0.965 32.737 31.823 -0.085 0.000 0.983 48 V HN 0.726 nan 8.190 nan 0.000 0.445 49 F N 3.792 123.736 119.950 -0.010 0.000 2.438 49 F HA 0.441 4.968 4.527 0.000 0.000 0.356 49 F C 0.662 176.445 175.800 -0.028 0.000 1.099 49 F CA -0.089 57.907 58.000 -0.007 0.000 1.185 49 F CB 0.825 39.830 39.000 0.009 0.000 1.115 49 F HN 0.749 nan 8.300 nan 0.000 0.526 50 N N 2.811 121.587 118.700 0.126 0.000 2.426 50 N HA 0.206 4.946 4.740 0.000 0.000 0.275 50 N C -1.424 174.088 175.510 0.003 0.000 1.019 50 N CA -0.352 52.704 53.050 0.010 0.000 0.941 50 N CB 1.019 39.442 38.487 -0.108 0.000 1.123 50 N HN 0.654 nan 8.380 nan 0.000 0.486 51 C N 5.153 124.456 119.300 0.004 0.000 2.239 51 C HA 0.547 5.007 4.460 0.000 0.000 0.325 51 C C -0.568 174.434 174.990 0.019 0.000 1.231 51 C CA -0.515 58.515 59.018 0.020 0.000 1.652 51 C CB -1.268 26.477 27.740 0.009 0.000 2.284 51 C HN 0.507 nan 8.230 nan 0.000 0.499 52 V N 7.662 127.620 119.914 0.073 0.000 2.294 52 V HA 0.348 4.468 4.120 0.000 0.000 0.272 52 V C -0.051 176.157 176.094 0.189 0.000 1.027 52 V CA -0.231 62.158 62.300 0.149 0.000 0.823 52 V CB 1.151 33.099 31.823 0.209 0.000 1.030 52 V HN 0.677 nan 8.190 nan 0.000 0.457 53 V N 6.570 126.567 119.914 0.139 0.000 2.378 53 V HA 0.551 4.672 4.120 0.000 0.000 0.288 53 V C 0.112 176.318 176.094 0.187 0.000 1.016 53 V CA -0.623 61.800 62.300 0.204 0.000 0.840 53 V CB 1.697 33.599 31.823 0.131 0.000 0.994 53 V HN 0.711 nan 8.190 nan 0.000 0.431 54 R N 2.417 123.026 120.500 0.181 0.000 2.494 54 R HA 0.363 4.703 4.340 0.000 0.000 0.305 54 R C -1.073 175.324 176.300 0.162 0.000 0.959 54 R CA -0.817 55.321 56.100 0.065 0.000 0.864 54 R CB 2.272 32.515 30.300 -0.095 0.000 1.159 54 R HN 0.661 nan 8.270 nan 0.000 0.446 55 D N 2.291 122.804 120.400 0.187 0.000 2.422 55 D HA 0.007 4.647 4.640 0.000 0.000 0.227 55 D C 0.367 176.854 176.300 0.312 0.000 1.190 55 D CA -0.235 53.888 54.000 0.205 0.000 0.905 55 D CB 0.673 41.576 40.800 0.172 0.000 1.034 55 D HN 0.436 nan 8.370 nan 0.000 0.507 56 D N 2.345 122.879 120.400 0.224 0.000 2.349 56 D HA -0.107 4.534 4.640 0.000 0.000 0.224 56 D C 0.386 176.730 176.300 0.074 0.000 1.029 56 D CA 0.122 54.200 54.000 0.130 0.000 0.879 56 D CB -0.348 40.427 40.800 -0.042 0.000 0.906 56 D HN 0.485 nan 8.370 nan 0.000 0.528 57 Q N -1.534 118.330 119.800 0.107 0.000 2.461 57 Q HA -0.321 4.019 4.340 0.000 0.000 0.273 57 Q C -0.594 175.535 176.000 0.216 0.000 1.163 57 Q CA 0.690 56.572 55.803 0.132 0.000 0.929 57 Q CB -2.169 26.637 28.738 0.113 0.000 1.334 57 Q HN 0.492 nan 8.270 nan 0.000 0.499 58 Y N -1.893 118.419 120.300 0.019 0.000 4.668 58 Y HA -0.271 4.280 4.550 0.000 0.000 0.234 58 Y C -0.089 175.821 175.900 0.017 0.000 1.056 58 Y CA 1.307 59.432 58.100 0.041 0.000 2.025 58 Y CB -1.054 37.448 38.460 0.070 0.000 1.613 58 Y HN 0.529 nan 8.280 nan 0.000 0.653 59 N N 1.444 120.150 118.700 0.010 0.000 2.457 59 N HA 0.159 4.899 4.740 0.000 0.000 0.250 59 N C 0.756 176.196 175.510 -0.117 0.000 0.982 59 N CA 0.190 53.213 53.050 -0.045 0.000 0.941 59 N CB 0.644 39.118 38.487 -0.022 0.000 1.120 59 N HN 0.213 nan 8.380 nan 0.000 0.505 60 N N 3.048 121.673 118.700 -0.125 0.000 2.205 60 N HA -0.146 4.594 4.740 0.000 0.000 0.186 60 N C 1.401 176.847 175.510 -0.106 0.000 1.015 60 N CA 1.317 54.295 53.050 -0.121 0.000 0.862 60 N CB -0.269 38.158 38.487 -0.100 0.000 0.986 60 N HN 0.697 nan 8.380 nan 0.000 0.429 61 A N 1.378 124.139 122.820 -0.098 0.000 1.933 61 A HA -0.120 4.201 4.320 0.000 0.000 0.218 61 A C 2.048 179.519 177.584 -0.189 0.000 1.175 61 A CA 1.261 53.237 52.037 -0.102 0.000 0.628 61 A CB -0.367 18.591 19.000 -0.071 0.000 0.814 61 A HN 0.219 nan 8.150 nan 0.000 0.444 62 N N -0.018 118.514 118.700 -0.280 0.000 2.106 62 N HA -0.105 4.636 4.740 0.000 0.000 0.188 62 N C 1.775 176.827 175.510 -0.762 0.000 1.029 62 N CA 1.968 54.645 53.050 -0.622 0.000 0.848 62 N CB -1.036 37.070 38.487 -0.635 0.000 1.007 62 N HN 0.493 nan 8.380 nan 0.000 0.423 63 T N 1.392 115.721 114.554 -0.375 0.000 2.665 63 T HA -0.231 4.119 4.350 0.000 0.000 0.268 63 T C 1.893 176.612 174.700 0.030 0.000 1.035 63 T CA 1.485 63.511 62.100 -0.124 0.000 1.151 63 T CB -0.308 68.527 68.868 -0.055 0.000 0.862 63 T HN 0.373 nan 8.240 nan 0.000 0.438 64 Q N 0.713 120.508 119.800 -0.009 0.000 2.050 64 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 64 Q C 2.518 178.564 176.000 0.077 0.000 0.980 64 Q CA 1.368 57.222 55.803 0.085 0.000 0.840 64 Q CB -0.079 28.686 28.738 0.045 0.000 0.898 64 Q HN 0.440 nan 8.270 nan 0.000 0.424 65 R N -0.636 119.846 120.500 -0.030 0.000 2.083 65 R HA -0.164 4.176 4.340 0.000 0.000 0.237 65 R C 2.012 178.422 176.300 0.184 0.000 1.137 65 R CA 1.804 57.913 56.100 0.015 0.000 0.951 65 R CB -0.273 30.009 30.300 -0.029 0.000 0.851 65 R HN 0.254 nan 8.270 nan 0.000 0.434 66 F N -0.013 120.015 119.950 0.129 0.000 2.171 66 F HA -0.148 4.380 4.527 0.000 0.000 0.300 66 F C 2.127 177.953 175.800 0.042 0.000 1.090 66 F CA 0.537 58.647 58.000 0.183 0.000 1.293 66 F CB -1.236 38.014 39.000 0.416 0.000 1.013 66 F HN 0.052 nan 8.300 nan 0.000 0.486 67 F N 1.390 121.398 119.950 0.096 0.000 2.102 67 F HA -0.150 4.377 4.527 0.000 0.000 0.298 67 F C 2.250 177.869 175.800 -0.301 0.000 1.105 67 F CA 1.650 59.499 58.000 -0.251 0.000 1.239 67 F CB -0.821 38.041 39.000 -0.230 0.000 0.991 67 F HN 0.028 nan 8.300 nan 0.000 0.474 68 E N -0.320 119.712 120.200 -0.279 0.000 2.085 68 E HA -0.287 4.063 4.350 0.000 0.000 0.194 68 E C 2.061 178.473 176.600 -0.313 0.000 0.994 68 E CA 1.474 57.662 56.400 -0.354 0.000 0.801 68 E CB -0.242 29.360 29.700 -0.165 0.000 0.743 68 E HN 0.375 nan 8.360 nan 0.000 0.453 69 E N 0.761 120.838 120.200 -0.204 0.000 2.110 69 E HA -0.155 4.195 4.350 0.000 0.000 0.193 69 E C 1.741 178.177 176.600 -0.273 0.000 0.988 69 E CA 1.427 57.714 56.400 -0.188 0.000 0.804 69 E CB -0.166 29.494 29.700 -0.066 0.000 0.745 69 E HN 0.238 nan 8.360 nan 0.000 0.458 70 A N -0.225 122.364 122.820 -0.386 0.000 2.016 70 A HA -0.011 4.309 4.320 0.000 0.000 0.217 70 A C 2.388 179.788 177.584 -0.306 0.000 1.162 70 A CA 1.132 52.955 52.037 -0.357 0.000 0.662 70 A CB -0.349 18.090 19.000 -0.936 0.000 0.812 70 A HN 0.188 nan 8.150 nan 0.000 0.450 71 V N 0.336 119.967 119.914 -0.471 0.000 2.270 71 V HA -0.250 3.870 4.120 0.000 0.000 0.245 71 V C 2.140 178.074 176.094 -0.265 0.000 1.043 71 V CA 2.445 64.509 62.300 -0.393 0.000 1.014 71 V CB -0.885 30.594 31.823 -0.574 0.000 0.645 71 V HN 0.536 nan 8.190 nan 0.000 0.447 72 D N -0.664 119.571 120.400 -0.275 0.000 2.117 72 D HA -0.180 4.460 4.640 0.000 0.000 0.197 72 D C 2.392 178.547 176.300 -0.241 0.000 0.987 72 D CA 1.397 55.263 54.000 -0.223 0.000 0.829 72 D CB -0.077 40.603 40.800 -0.200 0.000 0.961 72 D HN 0.261 nan 8.370 nan 0.000 0.460 73 R N -1.106 119.189 120.500 -0.342 0.000 2.189 73 R HA 0.059 4.399 4.340 0.000 0.000 0.203 73 R C 0.746 176.703 176.300 -0.572 0.000 1.012 73 R CA 0.607 56.392 56.100 -0.525 0.000 1.015 73 R CB 0.168 30.024 30.300 -0.739 0.000 0.938 73 R HN 0.133 nan 8.270 nan 0.000 0.472 74 F N 1.684 121.572 119.950 -0.103 0.000 2.706 74 F HA 0.263 4.791 4.527 0.000 0.000 0.308 74 F C 0.016 175.782 175.800 -0.056 0.000 1.095 74 F CA -0.461 57.501 58.000 -0.064 0.000 1.244 74 F CB 0.706 39.678 39.000 -0.046 0.000 1.063 74 F HN -0.167 nan 8.300 nan 0.000 0.582 75 K N 1.681 122.104 120.400 0.039 0.000 3.490 75 K HA -0.259 4.061 4.320 0.000 0.000 0.273 75 K C -0.135 176.498 176.600 0.056 0.000 0.916 75 K CA 0.613 56.904 56.287 0.007 0.000 0.718 75 K CB -2.907 29.588 32.500 -0.008 0.000 1.477 75 K HN 0.655 nan 8.250 nan 0.000 0.452 76 I N -2.014 118.597 120.570 0.069 0.000 2.775 76 I HA 0.068 4.239 4.170 0.000 0.000 0.290 76 I C -0.764 175.432 176.117 0.131 0.000 1.203 76 I CA -1.264 60.112 61.300 0.128 0.000 1.433 76 I CB 0.342 38.444 38.000 0.171 0.000 1.354 76 I HN -0.045 nan 8.210 nan 0.000 0.579 77 P HA 0.147 nan 4.420 nan 0.000 0.245 77 P C 0.155 177.575 177.300 0.200 0.000 1.199 77 P CA 0.357 63.546 63.100 0.147 0.000 0.807 77 P CB 0.819 32.598 31.700 0.131 0.000 1.002 78 V N 0.057 120.129 119.914 0.263 0.000 3.049 78 V HA 0.646 4.766 4.120 0.000 0.000 0.309 78 V C -2.042 174.345 176.094 0.488 0.000 1.148 78 V CA -1.122 61.371 62.300 0.321 0.000 0.990 78 V CB 2.835 34.805 31.823 0.245 0.000 1.039 78 V HN -0.156 nan 8.190 nan 0.000 0.430 79 F N 6.222 126.353 119.950 0.302 0.000 2.507 79 F HA 0.663 5.190 4.527 0.000 0.000 0.328 79 F C -1.060 174.886 175.800 0.243 0.000 1.136 79 F CA -1.759 56.447 58.000 0.344 0.000 0.930 79 F CB 1.522 40.686 39.000 0.272 0.000 1.166 79 F HN 0.389 nan 8.300 nan 0.000 0.436 80 L N 6.743 128.189 121.223 0.372 0.000 2.259 80 L HA 0.469 4.809 4.340 0.000 0.000 0.288 80 L C 0.247 176.990 176.870 -0.211 0.000 1.051 80 L CA -0.411 54.522 54.840 0.155 0.000 0.824 80 L CB 0.728 43.044 42.059 0.428 0.000 1.206 80 L HN 0.685 nan 8.230 nan 0.000 0.429 81 S N 1.592 116.963 115.700 -0.548 0.000 2.766 81 S HA 0.583 5.053 4.470 0.000 0.000 0.307 81 S C -0.188 174.230 174.600 -0.304 0.000 1.121 81 S CA -0.409 57.324 58.200 -0.778 0.000 0.980 81 S CB 2.249 64.778 63.200 -1.119 0.000 1.159 81 S HN 0.553 nan 8.310 nan 0.000 0.546 82 Y N 0.145 120.166 120.300 -0.466 0.000 3.196 82 Y HA 0.634 5.184 4.550 0.000 0.000 0.151 82 Y C 0.635 176.374 175.900 -0.270 0.000 0.881 82 Y CA 0.346 58.223 58.100 -0.371 0.000 1.879 82 Y CB -0.280 37.886 38.460 -0.490 0.000 1.346 82 Y HN 0.976 nan 8.280 nan 0.000 0.308 83 A N 1.165 123.782 122.820 -0.339 0.000 2.511 83 A HA 0.257 4.577 4.320 0.000 0.000 0.242 83 A C 1.480 178.892 177.584 -0.285 0.000 1.069 83 A CA 0.586 52.350 52.037 -0.456 0.000 0.763 83 A CB -0.228 18.383 19.000 -0.649 0.000 1.001 83 A HN 0.721 nan 8.150 nan 0.000 0.498 84 T N 1.426 115.884 114.554 -0.160 0.000 2.708 84 T HA -0.102 4.248 4.350 0.000 0.000 0.266 84 T C 1.877 176.577 174.700 0.000 0.000 1.037 84 T CA 2.120 64.235 62.100 0.026 0.000 1.146 84 T CB -0.910 68.107 68.868 0.247 0.000 0.865 84 T HN 0.966 nan 8.240 nan 0.000 0.435 85 G N 1.165 109.929 108.800 -0.060 0.000 2.440 85 G HA2 -0.011 3.949 3.960 0.000 0.000 0.218 85 G HA3 -0.011 3.949 3.960 0.000 0.000 0.218 85 G C 2.003 176.845 174.900 -0.097 0.000 1.154 85 G CA 1.157 46.215 45.100 -0.070 0.000 0.767 85 G HN 0.824 nan 8.290 nan 0.000 0.552 86 A N 1.157 123.874 122.820 -0.171 0.000 1.902 86 A HA -0.079 4.242 4.320 0.000 0.000 0.217 86 A C 2.212 179.753 177.584 -0.071 0.000 1.181 86 A CA 1.974 53.936 52.037 -0.125 0.000 0.623 86 A CB -0.594 18.311 19.000 -0.158 0.000 0.818 86 A HN 0.444 nan 8.150 nan 0.000 0.443 87 N N -0.090 118.559 118.700 -0.086 0.000 2.120 87 N HA -0.089 4.651 4.740 0.000 0.000 0.188 87 N C 1.581 177.081 175.510 -0.015 0.000 1.024 87 N CA 1.442 54.455 53.050 -0.061 0.000 0.852 87 N CB -0.353 38.086 38.487 -0.079 0.000 1.003 87 N HN 0.459 nan 8.380 nan 0.000 0.424 88 L N 0.527 121.754 121.223 0.006 0.000 2.042 88 L HA -0.232 4.108 4.340 0.000 0.000 0.210 88 L C 2.505 179.386 176.870 0.017 0.000 1.076 88 L CA 1.303 56.157 54.840 0.023 0.000 0.749 88 L CB -0.375 41.717 42.059 0.055 0.000 0.893 88 L HN 0.352 nan 8.230 nan 0.000 0.432 89 Q N -0.037 119.767 119.800 0.008 0.000 2.172 89 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 89 Q C 2.130 178.147 176.000 0.028 0.000 0.964 89 Q CA 0.994 56.805 55.803 0.013 0.000 0.855 89 Q CB 0.154 28.891 28.738 -0.001 0.000 0.918 89 Q HN 0.525 nan 8.270 nan 0.000 0.444 90 L N -0.022 121.220 121.223 0.031 0.000 2.558 90 L HA 0.009 4.349 4.340 0.000 0.000 0.225 90 L C 1.867 178.780 176.870 0.072 0.000 1.128 90 L CA 0.112 54.989 54.840 0.061 0.000 0.868 90 L CB 0.014 42.105 42.059 0.054 0.000 1.006 90 L HN 0.053 nan 8.230 nan 0.000 0.454 91 K N 0.653 121.083 120.400 0.050 0.000 2.089 91 K HA -0.202 4.118 4.320 0.000 0.000 0.210 91 K C -0.533 176.113 176.600 0.076 0.000 1.048 91 K CA 1.673 57.994 56.287 0.057 0.000 0.926 91 K CB -1.099 31.420 32.500 0.032 0.000 0.714 91 K HN 0.276 nan 8.250 nan 0.000 0.448 92 P HA -0.154 nan 4.420 nan 0.000 0.216 92 P C 1.325 178.672 177.300 0.079 0.000 1.153 92 P CA 0.828 63.965 63.100 0.063 0.000 0.848 92 P CB 0.095 31.823 31.700 0.046 0.000 0.787 93 L N -0.747 120.536 121.223 0.101 0.000 2.093 93 L HA -0.090 4.250 4.340 0.000 0.000 0.208 93 L C 2.157 179.134 176.870 0.179 0.000 1.085 93 L CA 1.632 56.551 54.840 0.132 0.000 0.755 93 L CB -1.143 41.022 42.059 0.177 0.000 0.904 93 L HN -0.145 nan 8.230 nan 0.000 0.435 94 I N -0.858 119.834 120.570 0.204 0.000 2.226 94 I HA -0.317 3.853 4.170 0.000 0.000 0.245 94 I C 2.528 178.732 176.117 0.144 0.000 1.100 94 I CA 1.432 62.865 61.300 0.222 0.000 1.374 94 I CB -0.338 37.786 38.000 0.208 0.000 1.057 94 I HN 0.374 nan 8.210 nan 0.000 0.413 95 Q N 1.100 120.990 119.800 0.149 0.000 2.050 95 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 95 Q C 2.123 178.150 176.000 0.046 0.000 0.980 95 Q CA 1.665 57.571 55.803 0.170 0.000 0.840 95 Q CB -0.165 28.665 28.738 0.153 0.000 0.898 95 Q HN 0.303 nan 8.270 nan 0.000 0.424 96 E N -0.092 120.130 120.200 0.036 0.000 2.097 96 E HA -0.175 4.175 4.350 0.000 0.000 0.196 96 E C 1.823 178.387 176.600 -0.061 0.000 1.000 96 E CA 1.354 57.751 56.400 -0.005 0.000 0.804 96 E CB -0.134 29.573 29.700 0.011 0.000 0.740 96 E HN 0.451 nan 8.360 nan 0.000 0.454 97 L N -0.634 120.556 121.223 -0.055 0.000 2.509 97 L HA 0.115 4.456 4.340 0.000 0.000 0.222 97 L C 0.828 177.572 176.870 -0.211 0.000 1.123 97 L CA 0.019 54.803 54.840 -0.094 0.000 0.856 97 L CB 0.012 42.053 42.059 -0.031 0.000 0.985 97 L HN 0.058 nan 8.230 nan 0.000 0.456 98 R N 0.601 120.850 120.500 -0.417 0.000 3.531 98 R HA -0.153 4.187 4.340 0.000 0.000 0.280 98 R C -0.185 175.702 176.300 -0.688 0.000 1.130 98 R CA 0.377 55.847 56.100 -1.050 0.000 0.757 98 R CB -1.476 28.414 30.300 -0.684 0.000 1.218 98 R HN 0.353 nan 8.270 nan 0.000 0.454 99 I N 0.630 121.048 120.570 -0.254 0.000 2.330 99 I HA 0.408 4.578 4.170 0.000 0.000 0.289 99 I C -2.244 174.051 176.117 0.296 0.000 1.001 99 I CA -2.739 58.611 61.300 0.084 0.000 1.193 99 I CB 1.277 39.408 38.000 0.219 0.000 1.345 99 I HN -0.129 nan 8.210 nan 0.000 0.461 100 P HA 0.093 nan 4.420 nan 0.000 0.264 100 P C -1.223 176.312 177.300 0.392 0.000 1.193 100 P CA 0.215 63.607 63.100 0.486 0.000 0.763 100 P CB 0.527 32.448 31.700 0.367 0.000 0.810 101 T N 4.723 119.502 114.554 0.375 0.000 2.840 101 T HA 0.534 4.884 4.350 0.000 0.000 0.287 101 T C -0.061 174.734 174.700 0.159 0.000 0.991 101 T CA -0.310 61.925 62.100 0.224 0.000 0.964 101 T CB 0.415 69.379 68.868 0.160 0.000 0.954 101 T HN 0.181 nan 8.240 nan 0.000 0.438 102 I N 6.177 126.800 120.570 0.088 0.000 2.390 102 I HA 0.350 4.520 4.170 0.000 0.000 0.283 102 I C -2.462 173.687 176.117 0.053 0.000 1.016 102 I CA -2.379 58.987 61.300 0.109 0.000 1.151 102 I CB 1.984 40.061 38.000 0.129 0.000 1.293 102 I HN 0.284 nan 8.210 nan 0.000 0.458 103 P HA 0.335 nan 4.420 nan 0.000 0.290 103 P C 0.319 177.682 177.300 0.104 0.000 1.283 103 P CA -0.514 62.582 63.100 -0.006 0.000 0.869 103 P CB 2.017 33.672 31.700 -0.075 0.000 1.100 104 A N 1.576 124.435 122.820 0.064 0.000 1.930 104 A HA -0.062 4.258 4.320 0.000 0.000 0.217 104 A C 1.380 178.993 177.584 0.049 0.000 1.175 104 A CA 1.265 53.317 52.037 0.025 0.000 0.627 104 A CB -1.206 17.519 19.000 -0.458 0.000 0.815 104 A HN 0.591 nan 8.150 nan 0.000 0.443 105 S N -0.273 115.360 115.700 -0.111 0.000 2.575 105 S HA 0.180 4.650 4.470 0.000 0.000 0.295 105 S C 0.496 175.059 174.600 -0.062 0.000 1.267 105 S CA 0.044 58.232 58.200 -0.021 0.000 1.074 105 S CB -0.202 62.974 63.200 -0.039 0.000 0.829 105 S HN 0.360 nan 8.310 nan 0.000 0.497 106 M N 5.064 124.446 119.600 -0.365 0.000 2.866 106 M HA 0.187 4.668 4.480 0.000 0.000 0.319 106 M C 0.303 176.228 176.300 -0.624 0.000 1.244 106 M CA -0.098 54.849 55.300 -0.588 0.000 0.974 106 M CB -0.076 32.109 32.600 -0.691 0.000 1.291 106 M HN 0.696 nan 8.290 nan 0.000 0.513 107 H N 0.776 119.660 119.070 -0.310 0.000 2.742 107 H HA 0.100 4.656 4.556 0.000 0.000 0.302 107 H C 1.061 176.360 175.328 -0.048 0.000 1.069 107 H CA -0.520 55.508 56.048 -0.034 0.000 1.446 107 H CB 1.165 31.024 29.762 0.162 0.000 1.462 107 H HN 0.332 nan 8.280 nan 0.000 0.499 108 I N 4.655 125.271 120.570 0.076 0.000 2.399 108 I HA -0.246 3.925 4.170 0.000 0.000 0.254 108 I C 2.180 178.198 176.117 -0.166 0.000 1.146 108 I CA 1.533 62.788 61.300 -0.075 0.000 1.412 108 I CB -0.368 37.531 38.000 -0.168 0.000 1.076 108 I HN 0.762 nan 8.210 nan 0.000 0.432 109 E N 0.037 119.946 120.200 -0.486 0.000 2.338 109 E HA -0.162 4.188 4.350 0.000 0.000 0.197 109 E C 2.022 178.463 176.600 -0.266 0.000 1.007 109 E CA 0.980 57.122 56.400 -0.430 0.000 0.849 109 E CB -0.348 28.951 29.700 -0.668 0.000 0.774 109 E HN 0.609 nan 8.360 nan 0.000 0.506 110 L N 0.496 121.582 121.223 -0.228 0.000 2.201 110 L HA -0.058 4.283 4.340 0.000 0.000 0.212 110 L C 2.137 178.958 176.870 -0.083 0.000 1.105 110 L CA 1.040 55.816 54.840 -0.107 0.000 0.775 110 L CB -0.442 41.583 42.059 -0.056 0.000 0.913 110 L HN 0.384 nan 8.230 nan 0.000 0.440 111 I N -4.822 115.705 120.570 -0.072 0.000 4.018 111 I HA 0.240 4.410 4.170 0.000 0.000 0.337 111 I C -0.206 175.864 176.117 -0.079 0.000 1.327 111 I CA -0.403 60.841 61.300 -0.092 0.000 1.100 111 I CB -0.049 37.926 38.000 -0.042 0.000 1.025 111 I HN -0.110 nan 8.210 nan 0.000 0.396 112 D N 4.725 125.114 120.400 -0.018 0.000 2.339 112 D HA 0.271 4.911 4.640 0.000 0.000 0.245 112 D C -2.241 174.038 176.300 -0.035 0.000 1.115 112 D CA -1.482 52.527 54.000 0.015 0.000 0.917 112 D CB 0.747 41.587 40.800 0.066 0.000 1.192 112 D HN 0.116 nan 8.370 nan 0.000 0.428 113 P HA 0.243 nan 4.420 nan 0.000 0.277 113 P C -2.399 174.888 177.300 -0.023 0.000 1.240 113 P CA -1.042 62.035 63.100 -0.039 0.000 0.798 113 P CB 0.212 31.891 31.700 -0.035 0.000 0.979 114 P HA 0.217 nan 4.420 nan 0.000 0.284 114 P C -0.360 176.932 177.300 -0.013 0.000 1.292 114 P CA -0.391 62.699 63.100 -0.016 0.000 0.800 114 P CB 0.241 31.939 31.700 -0.004 0.000 1.188 115 N N -0.107 118.593 118.700 0.000 0.000 2.725 115 N HA -0.203 4.537 4.740 0.000 0.000 0.251 115 N C 0.116 175.631 175.510 0.008 0.000 1.031 115 N CA 1.165 54.230 53.050 0.026 0.000 0.720 115 N CB -2.241 36.270 38.487 0.040 0.000 0.930 115 N HN 0.756 nan 8.380 nan 0.000 0.543 116 N N -2.203 116.466 118.700 -0.052 0.000 2.159 116 N HA 0.111 4.851 4.740 0.000 0.000 0.217 116 N C 0.275 175.660 175.510 -0.208 0.000 1.223 116 N CA -0.578 52.399 53.050 -0.121 0.000 0.896 116 N CB 0.551 38.937 38.487 -0.169 0.000 1.064 116 N HN -0.105 nan 8.380 nan 0.000 0.518 117 D N 0.569 120.855 120.400 -0.190 0.000 2.218 117 D HA -0.133 4.507 4.640 0.000 0.000 0.204 117 D C 0.206 176.269 176.300 -0.396 0.000 0.976 117 D CA 1.260 55.055 54.000 -0.342 0.000 0.853 117 D CB 0.033 40.468 40.800 -0.609 0.000 0.939 117 D HN 0.531 nan 8.370 nan 0.000 0.481 118 Y N -0.221 120.133 120.300 0.090 0.000 2.584 118 Y HA 0.337 4.887 4.550 0.000 0.000 0.254 118 Y C 0.618 176.583 175.900 0.109 0.000 1.177 118 Y CA -0.300 57.923 58.100 0.205 0.000 1.216 118 Y CB 0.659 39.225 38.460 0.176 0.000 1.172 118 Y HN -0.225 nan 8.280 nan 0.000 0.529 119 I N 0.656 121.160 120.570 -0.110 0.000 2.378 119 I HA 0.312 4.482 4.170 0.000 0.000 0.291 119 I C -1.257 174.586 176.117 -0.458 0.000 0.992 119 I CA -0.601 60.624 61.300 -0.124 0.000 1.154 119 I CB 1.184 39.157 38.000 -0.045 0.000 1.315 119 I HN -0.121 nan 8.210 nan 0.000 0.448 120 F N 6.160 126.119 119.950 0.016 0.000 2.539 120 F HA 0.384 4.911 4.527 0.000 0.000 0.328 120 F C -0.465 175.364 175.800 0.049 0.000 1.148 120 F CA -0.822 57.133 58.000 -0.075 0.000 0.940 120 F CB 1.420 40.073 39.000 -0.579 0.000 1.194 120 F HN 0.134 nan 8.300 nan 0.000 0.438 121 L N 6.267 127.654 121.223 0.273 0.000 2.360 121 L HA 0.274 4.615 4.340 0.000 0.000 0.276 121 L C -1.587 175.477 176.870 0.322 0.000 1.121 121 L CA -1.964 53.005 54.840 0.215 0.000 0.845 121 L CB 0.471 42.596 42.059 0.109 0.000 1.143 121 L HN 0.318 nan 8.230 nan 0.000 0.452 122 P HA -0.030 nan 4.420 nan 0.000 0.220 122 P C 0.220 177.529 177.300 0.016 0.000 1.152 122 P CA 0.751 63.987 63.100 0.227 0.000 0.812 122 P CB 0.331 32.139 31.700 0.180 0.000 0.792 123 T N -5.498 109.014 114.554 -0.071 0.000 2.831 123 T HA 0.386 4.736 4.350 0.000 0.000 0.287 123 T C -0.042 174.535 174.700 -0.205 0.000 1.070 123 T CA -0.628 61.332 62.100 -0.233 0.000 1.010 123 T CB 0.467 69.064 68.868 -0.452 0.000 1.264 123 T HN -0.363 nan 8.240 nan 0.000 0.532 124 T N 2.636 117.026 114.554 -0.273 0.000 2.898 124 T HA 0.290 4.640 4.350 0.000 0.000 0.331 124 T C 0.725 175.258 174.700 -0.279 0.000 1.085 124 T CA 0.606 62.541 62.100 -0.275 0.000 1.129 124 T CB -0.234 68.435 68.868 -0.331 0.000 1.054 124 T HN 0.979 nan 8.240 nan 0.000 0.540 125 S N 2.275 117.784 115.700 -0.318 0.000 2.693 125 S HA 0.332 4.802 4.470 0.000 0.000 0.276 125 S C 0.726 175.184 174.600 -0.237 0.000 1.192 125 S CA -0.788 57.220 58.200 -0.320 0.000 0.994 125 S CB 0.352 63.386 63.200 -0.277 0.000 1.012 125 S HN 0.582 nan 8.310 nan 0.000 0.550 126 Y N 0.892 121.167 120.300 -0.041 0.000 2.224 126 Y HA -0.063 4.488 4.550 0.000 0.000 0.289 126 Y C 3.036 178.885 175.900 -0.084 0.000 1.146 126 Y CA 1.173 59.267 58.100 -0.009 0.000 1.182 126 Y CB -1.311 37.179 38.460 0.050 0.000 0.983 126 Y HN 0.631 nan 8.280 nan 0.000 0.524 127 S N -0.438 115.276 115.700 0.024 0.000 2.368 127 S HA -0.222 4.249 4.470 0.000 0.000 0.225 127 S C 2.012 176.477 174.600 -0.225 0.000 1.030 127 S CA 1.449 59.636 58.200 -0.023 0.000 0.999 127 S CB -0.243 63.008 63.200 0.085 0.000 0.844 127 S HN 0.590 nan 8.310 nan 0.000 0.459 128 E N 0.900 120.685 120.200 -0.692 0.000 2.152 128 E HA -0.154 4.196 4.350 0.000 0.000 0.192 128 E C 2.013 178.448 176.600 -0.276 0.000 0.983 128 E CA 0.799 56.745 56.400 -0.757 0.000 0.818 128 E CB -0.034 28.975 29.700 -1.152 0.000 0.758 128 E HN 0.538 nan 8.360 nan 0.000 0.467 129 Q N -0.102 119.584 119.800 -0.191 0.000 2.046 129 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 129 Q C 2.317 178.316 176.000 -0.002 0.000 0.975 129 Q CA 1.659 57.416 55.803 -0.076 0.000 0.836 129 Q CB 0.073 28.811 28.738 -0.000 0.000 0.896 129 Q HN 0.184 nan 8.270 nan 0.000 0.428 130 V N 0.218 120.144 119.914 0.020 0.000 2.343 130 V HA -0.212 3.908 4.120 0.000 0.000 0.247 130 V C 2.156 178.277 176.094 0.046 0.000 1.051 130 V CA 1.341 63.664 62.300 0.038 0.000 1.036 130 V CB -0.330 31.517 31.823 0.040 0.000 0.654 130 V HN 0.203 nan 8.190 nan 0.000 0.451 131 V N 0.280 120.229 119.914 0.058 0.000 2.427 131 V HA -0.222 3.898 4.120 0.000 0.000 0.248 131 V C 2.646 178.806 176.094 0.109 0.000 1.051 131 V CA 1.852 64.211 62.300 0.099 0.000 1.048 131 V CB -1.040 30.889 31.823 0.177 0.000 0.666 131 V HN 0.558 nan 8.190 nan 0.000 0.456 132 A N -0.208 122.678 122.820 0.110 0.000 1.898 132 A HA -0.107 4.213 4.320 0.000 0.000 0.216 132 A C 2.212 179.904 177.584 0.180 0.000 1.181 132 A CA 1.534 53.688 52.037 0.195 0.000 0.620 132 A CB -0.463 18.671 19.000 0.223 0.000 0.819 132 A HN 0.487 nan 8.150 nan 0.000 0.442 133 L N -0.576 120.715 121.223 0.113 0.000 2.046 133 L HA -0.176 4.164 4.340 0.000 0.000 0.208 133 L C 2.511 179.424 176.870 0.073 0.000 1.077 133 L CA 1.084 55.975 54.840 0.085 0.000 0.747 133 L CB -0.524 41.553 42.059 0.029 0.000 0.896 133 L HN 0.370 nan 8.230 nan 0.000 0.432 134 L N -0.646 120.602 121.223 0.041 0.000 2.131 134 L HA -0.199 4.141 4.340 0.000 0.000 0.210 134 L C 2.477 179.347 176.870 -0.000 0.000 1.092 134 L CA 1.112 55.951 54.840 -0.002 0.000 0.759 134 L CB -0.446 41.614 42.059 0.002 0.000 0.903 134 L HN 0.324 nan 8.230 nan 0.000 0.435 135 E N -0.667 119.561 120.200 0.045 0.000 2.072 135 E HA -0.259 4.091 4.350 0.000 0.000 0.191 135 E C 2.038 178.640 176.600 0.004 0.000 0.985 135 E CA 1.299 57.713 56.400 0.023 0.000 0.801 135 E CB -0.158 29.572 29.700 0.049 0.000 0.750 135 E HN 0.434 nan 8.360 nan 0.000 0.452 136 Y N 1.317 121.581 120.300 -0.059 0.000 2.165 136 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 136 Y C 2.039 177.861 175.900 -0.130 0.000 1.155 136 Y CA 1.559 59.615 58.100 -0.073 0.000 1.164 136 Y CB -0.041 38.402 38.460 -0.028 0.000 0.978 136 Y HN -0.027 nan 8.280 nan 0.000 0.513 137 I N -0.132 120.470 120.570 0.052 0.000 2.226 137 I HA -0.345 3.825 4.170 0.000 0.000 0.245 137 I C 2.609 178.561 176.117 -0.275 0.000 1.100 137 I CA 1.255 62.396 61.300 -0.266 0.000 1.374 137 I CB -0.661 37.049 38.000 -0.483 0.000 1.057 137 I HN 0.327 nan 8.210 nan 0.000 0.413 138 A N 1.500 124.216 122.820 -0.174 0.000 1.968 138 A HA -0.179 4.141 4.320 0.000 0.000 0.217 138 A C 2.222 179.727 177.584 -0.131 0.000 1.169 138 A CA 1.595 53.549 52.037 -0.138 0.000 0.638 138 A CB -0.409 18.535 19.000 -0.092 0.000 0.812 138 A HN 0.474 nan 8.150 nan 0.000 0.446 139 R N 0.433 120.835 120.500 -0.163 0.000 2.153 139 R HA 0.042 4.382 4.340 0.000 0.000 0.218 139 R C 1.614 177.815 176.300 -0.165 0.000 1.072 139 R CA 1.663 57.662 56.100 -0.169 0.000 0.990 139 R CB -0.784 29.394 30.300 -0.203 0.000 0.889 139 R HN 0.594 nan 8.270 nan 0.000 0.452 140 E N 0.584 120.673 120.200 -0.185 0.000 2.170 140 E HA -0.039 4.311 4.350 0.000 0.000 0.191 140 E C -0.218 176.368 176.600 -0.023 0.000 0.981 140 E CA 0.629 56.970 56.400 -0.098 0.000 0.830 140 E CB 0.307 29.983 29.700 -0.039 0.000 0.775 140 E HN 0.173 nan 8.360 nan 0.000 0.470 141 K N 0.652 121.019 120.400 -0.054 0.000 2.793 141 K HA 0.117 4.437 4.320 0.000 0.000 0.269 141 K C -1.466 175.110 176.600 -0.040 0.000 1.124 141 K CA -0.603 55.684 56.287 -0.000 0.000 1.074 141 K CB 0.643 33.219 32.500 0.126 0.000 1.322 141 K HN -0.229 nan 8.250 nan 0.000 0.532 142 K N 1.285 121.667 120.400 -0.031 0.000 2.485 142 K HA 0.098 4.418 4.320 0.000 0.000 0.277 142 K C 0.946 177.535 176.600 -0.018 0.000 0.990 142 K CA 1.259 57.526 56.287 -0.033 0.000 0.994 142 K CB 0.664 33.148 32.500 -0.026 0.000 0.906 142 K HN 0.910 nan 8.250 nan 0.000 0.488 143 G N 1.088 109.873 108.800 -0.025 0.000 2.180 143 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 143 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 143 G C 0.412 175.311 174.900 -0.002 0.000 0.989 143 G CA 0.580 45.672 45.100 -0.014 0.000 0.692 143 G HN 0.909 nan 8.290 nan 0.000 0.526 144 A N -0.094 122.723 122.820 -0.005 0.000 2.561 144 A HA 0.439 4.759 4.320 0.000 0.000 0.234 144 A C 0.877 178.483 177.584 0.036 0.000 1.055 144 A CA 0.498 52.563 52.037 0.047 0.000 0.756 144 A CB 0.363 19.374 19.000 0.019 0.000 0.986 144 A HN 0.326 nan 8.150 nan 0.000 0.505 145 K N 1.603 122.043 120.400 0.067 0.000 2.349 145 K HA 0.338 4.659 4.320 0.000 0.000 0.288 145 K C -0.120 176.496 176.600 0.026 0.000 1.058 145 K CA -0.058 56.243 56.287 0.023 0.000 0.953 145 K CB 0.861 33.364 32.500 0.005 0.000 0.997 145 K HN 0.711 nan 8.250 nan 0.000 0.477 146 V N -0.525 119.370 119.914 -0.032 0.000 2.864 146 V HA 0.864 4.984 4.120 0.000 0.000 0.314 146 V C -0.868 175.123 176.094 -0.172 0.000 1.073 146 V CA -0.810 61.449 62.300 -0.069 0.000 0.956 146 V CB 1.954 33.751 31.823 -0.044 0.000 1.023 146 V HN 0.775 nan 8.190 nan 0.000 0.435 147 A N 5.168 127.808 122.820 -0.300 0.000 2.355 147 A HA 0.904 5.224 4.320 0.000 0.000 0.324 147 A C -0.828 176.601 177.584 -0.259 0.000 1.117 147 A CA -0.899 50.909 52.037 -0.382 0.000 0.785 147 A CB 1.364 19.782 19.000 -0.970 0.000 1.254 147 A HN 1.079 nan 8.150 nan 0.000 0.453 148 L N 1.839 122.971 121.223 -0.152 0.000 2.307 148 L HA 0.603 4.943 4.340 0.000 0.000 0.284 148 L C -0.942 175.889 176.870 -0.066 0.000 1.023 148 L CA -0.936 53.836 54.840 -0.114 0.000 0.810 148 L CB 1.669 43.686 42.059 -0.070 0.000 1.231 148 L HN 0.386 nan 8.230 nan 0.000 0.423 149 V N 3.949 123.794 119.914 -0.114 0.000 2.409 149 V HA 0.560 4.680 4.120 0.000 0.000 0.291 149 V C -0.090 175.991 176.094 -0.021 0.000 1.020 149 V CA -0.629 61.648 62.300 -0.037 0.000 0.848 149 V CB 2.070 33.875 31.823 -0.030 0.000 0.990 149 V HN 0.567 nan 8.190 nan 0.000 0.430 150 V N 1.269 121.171 119.914 -0.021 0.000 2.962 150 V HA 0.599 4.719 4.120 0.000 0.000 0.313 150 V C -0.125 175.939 176.094 -0.050 0.000 1.099 150 V CA -0.819 61.440 62.300 -0.068 0.000 0.971 150 V CB 1.907 33.653 31.823 -0.129 0.000 1.028 150 V HN 0.898 nan 8.190 nan 0.000 0.430 151 H N 4.218 123.171 119.070 -0.194 0.000 2.928 151 H HA 0.264 4.820 4.556 0.000 0.000 0.338 151 H C -2.326 172.954 175.328 -0.080 0.000 1.047 151 H CA -0.934 55.036 56.048 -0.130 0.000 1.435 151 H CB 1.979 31.637 29.762 -0.174 0.000 1.428 151 H HN 0.585 nan 8.280 nan 0.000 0.590 152 P HA 0.093 nan 4.420 nan 0.000 0.238 152 P C -1.153 176.136 177.300 -0.018 0.000 1.794 152 P CA -0.079 62.909 63.100 -0.187 0.000 1.088 152 P CB -0.246 31.336 31.700 -0.197 0.000 1.923 153 S N 1.477 117.257 115.700 0.132 0.000 2.636 153 S HA 0.472 4.942 4.470 0.000 0.000 0.266 153 S C -2.631 172.063 174.600 0.156 0.000 1.147 153 S CA -1.379 56.966 58.200 0.240 0.000 0.815 153 S CB 1.046 64.577 63.200 0.552 0.000 1.119 153 S HN -0.161 nan 8.310 nan 0.000 0.470 154 P HA -0.069 nan 4.420 nan 0.000 0.216 154 P C 1.365 178.712 177.300 0.078 0.000 1.150 154 P CA 1.131 64.288 63.100 0.094 0.000 0.843 154 P CB -0.179 31.584 31.700 0.106 0.000 0.787 155 F N 0.797 120.752 119.950 0.009 0.000 2.095 155 F HA -0.123 4.404 4.527 0.000 0.000 0.298 155 F C 2.118 177.812 175.800 -0.177 0.000 1.104 155 F CA 2.127 60.081 58.000 -0.077 0.000 1.232 155 F CB -1.306 37.667 39.000 -0.044 0.000 0.987 155 F HN -0.132 nan 8.300 nan 0.000 0.475 156 G N 0.159 108.659 108.800 -0.499 0.000 2.404 156 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 156 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 156 G C 1.774 176.478 174.900 -0.327 0.000 1.174 156 G CA 0.569 45.333 45.100 -0.560 0.000 0.780 156 G HN 0.392 nan 8.290 nan 0.000 0.537 157 R N 0.608 121.001 120.500 -0.179 0.000 2.276 157 R HA 0.263 4.603 4.340 0.000 0.000 0.203 157 R C 2.818 179.031 176.300 -0.146 0.000 1.017 157 R CA 0.546 56.576 56.100 -0.117 0.000 1.010 157 R CB -0.158 30.113 30.300 -0.048 0.000 0.900 157 R HN 0.331 nan 8.270 nan 0.000 0.469 158 A N 2.657 125.318 122.820 -0.265 0.000 1.892 158 A HA -0.125 4.195 4.320 0.000 0.000 0.218 158 A C -0.465 177.013 177.584 -0.176 0.000 1.188 158 A CA 1.335 53.085 52.037 -0.479 0.000 0.631 158 A CB -1.178 17.369 19.000 -0.755 0.000 0.822 158 A HN 0.206 nan 8.150 nan 0.000 0.447 159 P HA 0.166 nan 4.420 nan 0.000 0.262 159 P C 1.058 178.378 177.300 0.033 0.000 1.304 159 P CA 0.191 63.312 63.100 0.035 0.000 0.859 159 P CB 0.349 32.078 31.700 0.048 0.000 1.310 160 V N 0.640 120.556 119.914 0.002 0.000 2.358 160 V HA -0.169 3.951 4.120 0.000 0.000 0.246 160 V C 2.589 178.703 176.094 0.033 0.000 1.047 160 V CA 1.763 64.066 62.300 0.005 0.000 1.035 160 V CB -0.826 30.989 31.823 -0.014 0.000 0.658 160 V HN 0.108 nan 8.190 nan 0.000 0.452 161 E N -0.014 120.220 120.200 0.057 0.000 2.106 161 E HA -0.188 4.162 4.350 0.000 0.000 0.192 161 E C 1.995 178.641 176.600 0.078 0.000 0.984 161 E CA 1.174 57.613 56.400 0.064 0.000 0.806 161 E CB -0.402 29.342 29.700 0.074 0.000 0.750 161 E HN 0.586 nan 8.360 nan 0.000 0.458 162 D N 0.666 121.136 120.400 0.116 0.000 2.117 162 D HA -0.093 4.547 4.640 0.000 0.000 0.197 162 D C 1.853 178.215 176.300 0.104 0.000 0.987 162 D CA 1.323 55.407 54.000 0.141 0.000 0.829 162 D CB -0.144 40.791 40.800 0.225 0.000 0.961 162 D HN 0.122 nan 8.370 nan 0.000 0.460 163 A N 1.461 124.327 122.820 0.078 0.000 1.865 163 A HA -0.233 4.087 4.320 0.000 0.000 0.217 163 A C 2.197 179.800 177.584 0.031 0.000 1.191 163 A CA 1.519 53.584 52.037 0.047 0.000 0.623 163 A CB -0.534 18.480 19.000 0.023 0.000 0.826 163 A HN 0.157 nan 8.150 nan 0.000 0.444 164 R N -0.723 119.792 120.500 0.026 0.000 2.081 164 R HA -0.135 4.205 4.340 0.000 0.000 0.235 164 R C 2.338 178.648 176.300 0.017 0.000 1.131 164 R CA 1.698 57.807 56.100 0.015 0.000 0.960 164 R CB -0.293 30.014 30.300 0.013 0.000 0.856 164 R HN 0.503 nan 8.270 nan 0.000 0.436 165 K N 0.535 120.951 120.400 0.027 0.000 2.026 165 K HA -0.112 4.208 4.320 0.000 0.000 0.208 165 K C 2.100 178.714 176.600 0.022 0.000 1.048 165 K CA 1.521 57.821 56.287 0.022 0.000 0.929 165 K CB -0.137 32.378 32.500 0.026 0.000 0.713 165 K HN 0.180 nan 8.250 nan 0.000 0.439 166 A N 0.642 123.485 122.820 0.037 0.000 1.902 166 A HA -0.104 4.216 4.320 0.000 0.000 0.217 166 A C 2.286 179.881 177.584 0.018 0.000 1.181 166 A CA 1.884 53.944 52.037 0.039 0.000 0.623 166 A CB -0.844 18.195 19.000 0.065 0.000 0.818 166 A HN 0.400 nan 8.150 nan 0.000 0.443 167 A N 0.671 123.497 122.820 0.010 0.000 1.877 167 A HA -0.149 4.171 4.320 0.000 0.000 0.216 167 A C 2.182 179.761 177.584 -0.008 0.000 1.186 167 A CA 2.147 54.180 52.037 -0.006 0.000 0.620 167 A CB -0.483 18.511 19.000 -0.012 0.000 0.822 167 A HN 0.662 nan 8.150 nan 0.000 0.443 168 R N 0.101 120.599 120.500 -0.003 0.000 2.081 168 R HA -0.100 4.240 4.340 0.000 0.000 0.235 168 R C 1.575 177.872 176.300 -0.005 0.000 1.131 168 R CA 1.902 58.000 56.100 -0.005 0.000 0.960 168 R CB -0.569 29.730 30.300 -0.002 0.000 0.856 168 R HN 0.426 nan 8.270 nan 0.000 0.436 169 E N 0.683 120.882 120.200 -0.001 0.000 2.209 169 E HA -0.139 4.212 4.350 0.000 0.000 0.196 169 E C 1.826 178.422 176.600 -0.006 0.000 0.993 169 E CA 1.208 57.607 56.400 -0.002 0.000 0.819 169 E CB -0.040 29.663 29.700 0.005 0.000 0.745 169 E HN 0.481 nan 8.360 nan 0.000 0.477 170 L N -0.802 120.415 121.223 -0.010 0.000 2.567 170 L HA 0.170 4.510 4.340 0.000 0.000 0.225 170 L C 1.397 178.251 176.870 -0.026 0.000 1.119 170 L CA 0.392 55.220 54.840 -0.020 0.000 0.871 170 L CB 0.165 42.208 42.059 -0.027 0.000 1.036 170 L HN 0.169 nan 8.230 nan 0.000 0.459 171 G N 0.614 109.401 108.800 -0.021 0.000 2.148 171 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 171 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 171 G C 0.224 175.109 174.900 -0.025 0.000 0.981 171 G CA -0.024 45.064 45.100 -0.020 0.000 0.670 171 G HN 0.227 nan 8.290 nan 0.000 0.528 172 L N -0.061 121.143 121.223 -0.031 0.000 2.418 172 L HA 0.466 4.806 4.340 0.000 0.000 0.265 172 L C 0.759 177.614 176.870 -0.026 0.000 1.143 172 L CA -0.451 54.367 54.840 -0.037 0.000 0.809 172 L CB 0.781 42.806 42.059 -0.056 0.000 1.124 172 L HN 0.154 nan 8.230 nan 0.000 0.456 173 Q N 3.383 123.169 119.800 -0.023 0.000 2.394 173 Q HA 0.445 4.785 4.340 0.000 0.000 0.259 173 Q C -0.788 175.195 176.000 -0.027 0.000 1.021 173 Q CA -0.337 55.455 55.803 -0.019 0.000 0.805 173 Q CB 2.126 30.857 28.738 -0.012 0.000 1.226 173 Q HN 0.538 nan 8.270 nan 0.000 0.476 174 I N 3.122 123.675 120.570 -0.028 0.000 2.329 174 I HA -0.047 4.123 4.170 0.000 0.000 0.295 174 I C 1.307 177.405 176.117 -0.031 0.000 1.109 174 I CA 0.038 61.315 61.300 -0.038 0.000 1.297 174 I CB 0.795 38.776 38.000 -0.032 0.000 1.433 174 I HN 0.479 nan 8.210 nan 0.000 0.509 175 V N 5.153 125.042 119.914 -0.042 0.000 3.306 175 V HA 0.081 4.201 4.120 0.000 0.000 0.264 175 V C 0.092 176.184 176.094 -0.003 0.000 1.149 175 V CA 1.403 63.690 62.300 -0.022 0.000 1.143 175 V CB -0.121 31.688 31.823 -0.023 0.000 0.767 175 V HN 0.823 nan 8.190 nan 0.000 0.476 176 D N -0.855 119.537 120.400 -0.013 0.000 2.787 176 D HA 0.273 4.913 4.640 0.000 0.000 0.215 176 D C -1.335 174.982 176.300 0.028 0.000 1.246 176 D CA 0.182 54.209 54.000 0.045 0.000 0.798 176 D CB 2.244 43.137 40.800 0.156 0.000 1.649 176 D HN 0.197 nan 8.370 nan 0.000 0.507 177 V N 1.638 121.578 119.914 0.043 0.000 2.409 177 V HA 0.758 4.878 4.120 0.000 0.000 0.291 177 V C -1.062 175.067 176.094 0.059 0.000 1.020 177 V CA -0.391 61.929 62.300 0.034 0.000 0.848 177 V CB 1.637 33.460 31.823 0.001 0.000 0.990 177 V HN 0.413 nan 8.190 nan 0.000 0.430 178 Q N 3.485 123.335 119.800 0.082 0.000 2.348 178 Q HA 0.562 4.902 4.340 0.000 0.000 0.271 178 Q C -0.974 175.038 176.000 0.019 0.000 1.067 178 Q CA -0.425 55.413 55.803 0.058 0.000 0.839 178 Q CB 2.893 31.680 28.738 0.083 0.000 1.354 178 Q HN 0.898 nan 8.270 nan 0.000 0.447 179 E N 1.235 121.430 120.200 -0.007 0.000 2.113 179 E HA 0.406 4.756 4.350 0.000 0.000 0.273 179 E C -0.864 175.711 176.600 -0.042 0.000 0.924 179 E CA -0.542 55.837 56.400 -0.034 0.000 0.764 179 E CB 2.135 31.806 29.700 -0.050 0.000 1.104 179 E HN 0.258 nan 8.360 nan 0.000 0.406 180 V N 1.607 121.501 119.914 -0.035 0.000 2.588 180 V HA 0.836 4.956 4.120 0.000 0.000 0.304 180 V C -0.120 175.933 176.094 -0.068 0.000 1.042 180 V CA -0.230 62.048 62.300 -0.036 0.000 0.877 180 V CB 1.509 33.335 31.823 0.005 0.000 0.996 180 V HN 0.679 nan 8.190 nan 0.000 0.425 181 G N 3.733 112.471 108.800 -0.102 0.000 2.795 181 G HA2 0.561 4.521 3.960 0.000 0.000 0.267 181 G HA3 0.561 4.521 3.960 0.000 0.000 0.267 181 G C -0.182 174.709 174.900 -0.015 0.000 1.362 181 G CA -0.602 44.423 45.100 -0.125 0.000 1.048 181 G HN 0.931 nan 8.290 nan 0.000 0.547 182 S N -1.382 114.327 115.700 0.015 0.000 2.600 182 S HA 0.429 4.899 4.470 0.000 0.000 0.265 182 S C 1.388 175.990 174.600 0.005 0.000 1.325 182 S CA 0.968 59.181 58.200 0.022 0.000 1.002 182 S CB 0.883 64.103 63.200 0.034 0.000 0.921 182 S HN 1.991 nan 8.310 nan 0.000 0.554 183 G N 1.870 110.671 108.800 0.003 0.000 2.168 183 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 183 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 183 G C 0.135 175.031 174.900 -0.007 0.000 0.977 183 G CA 0.185 45.283 45.100 -0.002 0.000 0.659 183 G HN 0.879 nan 8.290 nan 0.000 0.533 184 N N 1.021 119.717 118.700 -0.007 0.000 2.950 184 N HA 0.211 4.952 4.740 0.000 0.000 0.313 184 N C 1.446 176.949 175.510 -0.011 0.000 1.213 184 N CA -0.033 53.012 53.050 -0.009 0.000 1.184 184 N CB 0.333 38.818 38.487 -0.003 0.000 1.454 184 N HN 0.179 nan 8.380 nan 0.000 0.532 185 L N -0.080 121.136 121.223 -0.012 0.000 2.079 185 L HA -0.029 4.311 4.340 0.000 0.000 0.210 185 L C 0.607 177.467 176.870 -0.016 0.000 1.081 185 L CA 1.520 56.352 54.840 -0.014 0.000 0.752 185 L CB -0.658 41.393 42.059 -0.012 0.000 0.896 185 L HN 0.426 nan 8.230 nan 0.000 0.433 186 D N -1.240 119.150 120.400 -0.017 0.000 2.471 186 D HA 0.177 4.818 4.640 0.000 0.000 0.245 186 D C -0.097 176.189 176.300 -0.024 0.000 1.116 186 D CA -0.145 53.844 54.000 -0.019 0.000 0.853 186 D CB 0.514 41.303 40.800 -0.019 0.000 1.123 186 D HN 0.006 nan 8.370 nan 0.000 0.540 187 N N 2.245 120.931 118.700 -0.023 0.000 2.273 187 N HA -0.031 4.709 4.740 0.000 0.000 0.231 187 N C 1.228 176.708 175.510 -0.049 0.000 1.134 187 N CA -0.048 52.982 53.050 -0.034 0.000 0.856 187 N CB 0.972 39.452 38.487 -0.010 0.000 1.068 187 N HN 0.380 nan 8.380 nan 0.000 0.510 188 T N 0.671 115.201 114.554 -0.039 0.000 2.701 188 T HA -0.062 4.288 4.350 0.000 0.000 0.263 188 T C 1.993 176.658 174.700 -0.059 0.000 1.040 188 T CA 1.583 63.661 62.100 -0.036 0.000 1.147 188 T CB 0.114 68.968 68.868 -0.024 0.000 0.865 188 T HN 0.292 nan 8.240 nan 0.000 0.426 189 A N 1.380 124.162 122.820 -0.064 0.000 1.865 189 A HA -0.032 4.288 4.320 0.000 0.000 0.217 189 A C 2.323 179.828 177.584 -0.132 0.000 1.191 189 A CA 2.010 54.002 52.037 -0.075 0.000 0.623 189 A CB -1.152 17.810 19.000 -0.062 0.000 0.826 189 A HN 0.607 nan 8.150 nan 0.000 0.444 190 L N -0.425 120.685 121.223 -0.189 0.000 2.012 190 L HA -0.168 4.172 4.340 0.000 0.000 0.210 190 L C 2.322 178.840 176.870 -0.587 0.000 1.073 190 L CA 1.933 56.545 54.840 -0.380 0.000 0.748 190 L CB -0.306 41.543 42.059 -0.350 0.000 0.891 190 L HN 0.412 nan 8.230 nan 0.000 0.431 191 L N -0.738 120.295 121.223 -0.317 0.000 2.056 191 L HA -0.186 4.154 4.340 0.000 0.000 0.207 191 L C 2.637 179.489 176.870 -0.029 0.000 1.078 191 L CA 1.257 56.011 54.840 -0.144 0.000 0.749 191 L CB -0.483 41.587 42.059 0.018 0.000 0.901 191 L HN 0.188 nan 8.230 nan 0.000 0.433 192 K N 0.071 120.445 120.400 -0.043 0.000 2.063 192 K HA -0.157 4.164 4.320 0.000 0.000 0.208 192 K C 2.213 178.818 176.600 0.008 0.000 1.048 192 K CA 1.339 57.623 56.287 -0.005 0.000 0.928 192 K CB -0.095 32.396 32.500 -0.015 0.000 0.713 192 K HN 0.087 nan 8.250 nan 0.000 0.442 193 R N -0.888 119.590 120.500 -0.038 0.000 2.120 193 R HA -0.095 4.245 4.340 0.000 0.000 0.234 193 R C 1.939 178.320 176.300 0.135 0.000 1.123 193 R CA 1.223 57.325 56.100 0.003 0.000 0.975 193 R CB -0.208 30.058 30.300 -0.056 0.000 0.866 193 R HN 0.131 nan 8.270 nan 0.000 0.446 194 F N 0.892 120.845 119.950 0.006 0.000 2.134 194 F HA -0.160 4.367 4.527 0.000 0.000 0.299 194 F C 2.416 178.214 175.800 -0.003 0.000 1.097 194 F CA 1.251 59.251 58.000 -0.000 0.000 1.264 194 F CB -0.902 38.098 39.000 0.001 0.000 1.001 194 F HN 0.152 nan 8.300 nan 0.000 0.479 195 E N 0.187 120.499 120.200 0.187 0.000 2.072 195 E HA -0.229 4.121 4.350 0.000 0.000 0.191 195 E C 1.962 178.602 176.600 0.067 0.000 0.985 195 E CA 1.270 57.729 56.400 0.098 0.000 0.801 195 E CB -0.155 29.590 29.700 0.074 0.000 0.750 195 E HN 0.485 nan 8.360 nan 0.000 0.452 196 Q N -0.132 119.707 119.800 0.065 0.000 2.226 196 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 196 Q C 1.930 177.959 176.000 0.048 0.000 0.975 196 Q CA 1.221 57.052 55.803 0.046 0.000 0.866 196 Q CB -0.032 28.729 28.738 0.037 0.000 0.915 196 Q HN 0.334 nan 8.270 nan 0.000 0.440 197 A N 0.128 122.990 122.820 0.070 0.000 2.238 197 A HA 0.295 4.615 4.320 0.000 0.000 0.208 197 A C 1.515 179.118 177.584 0.033 0.000 1.177 197 A CA 0.660 52.730 52.037 0.056 0.000 0.804 197 A CB -0.319 18.730 19.000 0.081 0.000 0.823 197 A HN 0.436 nan 8.150 nan 0.000 0.482 198 G N -0.879 107.940 108.800 0.031 0.000 2.160 198 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 198 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 198 G C 0.229 175.122 174.900 -0.011 0.000 1.008 198 G CA 0.133 45.240 45.100 0.011 0.000 0.724 198 G HN 0.807 nan 8.290 nan 0.000 0.514 199 V N 0.836 120.731 119.914 -0.031 0.000 2.644 199 V HA 0.157 4.277 4.120 0.000 0.000 0.305 199 V C 1.493 177.523 176.094 -0.106 0.000 1.053 199 V CA 1.622 63.857 62.300 -0.109 0.000 1.186 199 V CB 0.879 32.534 31.823 -0.279 0.000 0.895 199 V HN 0.702 nan 8.190 nan 0.000 0.490 200 E N 3.200 123.340 120.200 -0.100 0.000 2.485 200 E HA 0.156 4.506 4.350 0.000 0.000 0.213 200 E C -0.704 175.577 176.600 -0.533 0.000 0.923 200 E CA -0.014 56.245 56.400 -0.236 0.000 1.054 200 E CB 0.606 30.220 29.700 -0.143 0.000 1.077 200 E HN 0.684 nan 8.360 nan 0.000 0.509 201 Y N 0.671 120.872 120.300 -0.165 0.000 2.421 201 Y HA 0.417 4.967 4.550 0.000 0.000 0.339 201 Y C -0.672 175.055 175.900 -0.288 0.000 0.996 201 Y CA -1.250 56.734 58.100 -0.193 0.000 1.046 201 Y CB 2.419 40.810 38.460 -0.116 0.000 1.226 201 Y HN -0.246 nan 8.280 nan 0.000 0.445 202 V N 4.370 124.149 119.914 -0.225 0.000 2.357 202 V HA 0.431 4.551 4.120 0.000 0.000 0.284 202 V C -0.512 175.492 176.094 -0.150 0.000 1.018 202 V CA -0.858 61.268 62.300 -0.289 0.000 0.841 202 V CB 1.254 32.847 31.823 -0.382 0.000 0.991 202 V HN 0.545 nan 8.190 nan 0.000 0.437 203 V N 4.870 124.688 119.914 -0.160 0.000 2.370 203 V HA 0.412 4.533 4.120 0.000 0.000 0.279 203 V C -0.404 175.623 176.094 -0.112 0.000 1.029 203 V CA -0.639 61.624 62.300 -0.062 0.000 0.870 203 V CB 1.173 32.972 31.823 -0.040 0.000 0.984 203 V HN 0.891 nan 8.190 nan 0.000 0.451 204 H N 3.192 122.324 119.070 0.103 0.000 2.467 204 H HA 0.584 5.140 4.556 0.000 0.000 0.326 204 H C -0.108 175.265 175.328 0.075 0.000 1.094 204 H CA -0.339 55.790 56.048 0.135 0.000 1.253 204 H CB 1.322 31.240 29.762 0.261 0.000 1.439 204 H HN 0.595 nan 8.280 nan 0.000 0.479 205 Q N 3.626 123.466 119.800 0.067 0.000 2.401 205 Q HA 0.383 4.723 4.340 0.000 0.000 0.260 205 Q C -1.310 174.551 176.000 -0.232 0.000 1.034 205 Q CA -0.505 55.232 55.803 -0.111 0.000 0.737 205 Q CB 0.347 28.930 28.738 -0.258 0.000 1.227 205 Q HN 0.699 nan 8.270 nan 0.000 0.488 206 N N 1.054 119.713 118.700 -0.068 0.000 3.356 206 N HA 0.349 5.089 4.740 0.000 0.000 0.246 206 N C -1.338 174.361 175.510 0.316 0.000 1.480 206 N CA 0.099 53.189 53.050 0.067 0.000 0.877 206 N CB 1.157 39.733 38.487 0.149 0.000 1.431 206 N HN 0.309 nan 8.380 nan 0.000 0.500 207 V N -1.041 119.031 119.914 0.264 0.000 3.262 207 V HA 0.747 4.867 4.120 0.000 0.000 0.313 207 V C 1.542 177.661 176.094 0.041 0.000 1.070 207 V CA 0.389 62.774 62.300 0.141 0.000 1.049 207 V CB 0.405 32.236 31.823 0.013 0.000 1.157 207 V HN 0.796 nan 8.190 nan 0.000 0.454 208 A N 0.861 123.659 122.820 -0.038 0.000 1.930 208 A HA 0.092 4.412 4.320 0.000 0.000 0.217 208 A C 2.104 179.618 177.584 -0.117 0.000 1.175 208 A CA 1.909 53.864 52.037 -0.136 0.000 0.627 208 A CB -1.441 17.452 19.000 -0.178 0.000 0.815 208 A HN 1.407 nan 8.150 nan 0.000 0.443 209 G N 0.225 108.986 108.800 -0.065 0.000 2.453 209 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 209 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 209 G C -0.256 174.619 174.900 -0.041 0.000 1.201 209 G CA 1.282 46.350 45.100 -0.054 0.000 0.784 209 G HN 0.493 nan 8.290 nan 0.000 0.545 210 P HA -0.024 nan 4.420 nan 0.000 0.216 210 P C 2.177 179.474 177.300 -0.005 0.000 1.153 210 P CA 0.738 63.849 63.100 0.020 0.000 0.848 210 P CB -0.118 31.628 31.700 0.078 0.000 0.787 211 V N 0.434 120.319 119.914 -0.048 0.000 2.287 211 V HA -0.296 3.824 4.120 0.000 0.000 0.248 211 V C 2.500 178.459 176.094 -0.224 0.000 1.053 211 V CA 2.367 64.555 62.300 -0.188 0.000 1.027 211 V CB -1.802 29.827 31.823 -0.324 0.000 0.646 211 V HN 0.110 nan 8.190 nan 0.000 0.447 212 A N 0.389 123.085 122.820 -0.207 0.000 1.883 212 A HA -0.265 4.056 4.320 0.000 0.000 0.217 212 A C 2.074 179.581 177.584 -0.130 0.000 1.186 212 A CA 2.187 54.108 52.037 -0.193 0.000 0.624 212 A CB -0.750 18.149 19.000 -0.168 0.000 0.822 212 A HN 0.596 nan 8.150 nan 0.000 0.444 213 N N 0.056 118.705 118.700 -0.084 0.000 2.104 213 N HA -0.124 4.616 4.740 0.000 0.000 0.190 213 N C 1.609 177.092 175.510 -0.044 0.000 1.024 213 N CA 1.617 54.635 53.050 -0.054 0.000 0.853 213 N CB -0.491 37.978 38.487 -0.031 0.000 1.008 213 N HN 0.586 nan 8.380 nan 0.000 0.424 214 I N 1.018 121.570 120.570 -0.030 0.000 2.179 214 I HA -0.227 3.944 4.170 0.000 0.000 0.242 214 I C 2.056 178.131 176.117 -0.071 0.000 1.088 214 I CA 0.755 62.059 61.300 0.008 0.000 1.357 214 I CB -0.221 37.864 38.000 0.142 0.000 1.051 214 I HN 0.058 nan 8.210 nan 0.000 0.409 215 L N 0.245 121.362 121.223 -0.176 0.000 2.079 215 L HA -0.248 4.092 4.340 0.000 0.000 0.210 215 L C 2.448 179.245 176.870 -0.122 0.000 1.081 215 L CA 1.579 56.281 54.840 -0.231 0.000 0.752 215 L CB -0.623 41.285 42.059 -0.252 0.000 0.896 215 L HN 0.209 nan 8.230 nan 0.000 0.433 216 K N -0.408 119.937 120.400 -0.092 0.000 2.076 216 K HA -0.103 4.217 4.320 0.000 0.000 0.204 216 K C 1.785 178.364 176.600 -0.036 0.000 1.051 216 K CA 1.013 57.262 56.287 -0.062 0.000 0.949 216 K CB -0.062 32.403 32.500 -0.060 0.000 0.726 216 K HN 0.170 nan 8.250 nan 0.000 0.443 217 D N 0.930 121.313 120.400 -0.028 0.000 2.104 217 D HA -0.163 4.477 4.640 0.000 0.000 0.194 217 D C 1.886 178.191 176.300 0.009 0.000 0.994 217 D CA 1.536 55.531 54.000 -0.008 0.000 0.830 217 D CB -0.274 40.524 40.800 -0.003 0.000 0.959 217 D HN 0.196 nan 8.370 nan 0.000 0.452 218 A N 0.993 123.826 122.820 0.022 0.000 1.940 218 A HA -0.230 4.090 4.320 0.000 0.000 0.219 218 A C 2.080 179.689 177.584 0.042 0.000 1.176 218 A CA 1.719 53.794 52.037 0.063 0.000 0.631 218 A CB -0.474 18.601 19.000 0.126 0.000 0.814 218 A HN 0.134 nan 8.150 nan 0.000 0.446 219 K N -0.878 119.527 120.400 0.008 0.000 2.057 219 K HA -0.153 4.167 4.320 0.000 0.000 0.206 219 K C 2.268 178.870 176.600 0.004 0.000 1.050 219 K CA 1.371 57.660 56.287 0.004 0.000 0.935 219 K CB -0.162 32.328 32.500 -0.016 0.000 0.715 219 K HN 0.254 nan 8.250 nan 0.000 0.439 220 R N 0.759 121.258 120.500 -0.002 0.000 2.127 220 R HA -0.025 4.315 4.340 0.000 0.000 0.238 220 R C 1.920 178.224 176.300 0.006 0.000 1.134 220 R CA 1.153 57.252 56.100 -0.001 0.000 0.975 220 R CB -0.212 30.085 30.300 -0.005 0.000 0.865 220 R HN 0.226 nan 8.270 nan 0.000 0.447 221 L N -1.087 120.145 121.223 0.014 0.000 2.592 221 L HA 0.242 4.582 4.340 0.000 0.000 0.227 221 L C 1.011 177.894 176.870 0.022 0.000 1.127 221 L CA 0.403 55.254 54.840 0.018 0.000 0.884 221 L CB 0.170 42.245 42.059 0.026 0.000 1.065 221 L HN 0.460 nan 8.230 nan 0.000 0.457 222 G N 0.793 109.606 108.800 0.022 0.000 2.203 222 G HA2 -0.295 3.666 3.960 0.000 0.000 0.263 222 G HA3 -0.295 3.666 3.960 0.000 0.000 0.263 222 G C 0.291 175.210 174.900 0.030 0.000 1.012 222 G CA 0.015 45.128 45.100 0.022 0.000 0.749 222 G HN 0.259 nan 8.290 nan 0.000 0.512 223 L N -0.576 120.675 121.223 0.047 0.000 2.452 223 L HA 0.339 4.679 4.340 0.000 0.000 0.267 223 L C 1.516 178.419 176.870 0.054 0.000 1.188 223 L CA 0.074 54.950 54.840 0.059 0.000 0.821 223 L CB 0.591 42.709 42.059 0.098 0.000 1.102 223 L HN 0.218 nan 8.230 nan 0.000 0.470 224 K N 2.254 122.670 120.400 0.027 0.000 2.478 224 K HA 0.306 4.626 4.320 0.000 0.000 0.205 224 K C -0.356 176.207 176.600 -0.060 0.000 1.033 224 K CA -0.167 56.118 56.287 -0.003 0.000 1.091 224 K CB 0.330 32.820 32.500 -0.016 0.000 0.844 224 K HN 0.540 nan 8.250 nan 0.000 0.507 225 M N 1.768 121.330 119.600 -0.063 0.000 2.245 225 M HA 0.140 4.620 4.480 0.000 0.000 0.344 225 M C 0.353 176.531 176.300 -0.203 0.000 1.170 225 M CA -0.058 55.119 55.300 -0.206 0.000 1.135 225 M CB 0.261 32.728 32.600 -0.221 0.000 1.574 225 M HN -0.066 nan 8.290 nan 0.000 0.452 226 R N 1.266 121.556 120.500 -0.350 0.000 2.390 226 R HA 0.254 4.594 4.340 0.000 0.000 0.291 226 R C -1.332 174.871 176.300 -0.162 0.000 1.070 226 R CA 0.074 56.071 56.100 -0.171 0.000 1.014 226 R CB 0.488 30.693 30.300 -0.158 0.000 1.007 226 R HN 0.557 nan 8.270 nan 0.000 0.466 227 H N 3.061 122.153 119.070 0.037 0.000 2.469 227 H HA 0.501 5.057 4.556 0.000 0.000 0.342 227 H C -0.864 174.268 175.328 -0.326 0.000 1.115 227 H CA -0.405 55.674 56.048 0.053 0.000 1.204 227 H CB 1.205 31.139 29.762 0.286 0.000 1.492 227 H HN 0.288 nan 8.280 nan 0.000 0.499 228 L N 1.341 122.418 121.223 -0.242 0.000 2.350 228 L HA 0.837 5.177 4.340 0.000 0.000 0.260 228 L C 0.289 176.972 176.870 -0.311 0.000 1.015 228 L CA -0.598 53.935 54.840 -0.512 0.000 0.821 228 L CB 2.322 44.265 42.059 -0.193 0.000 1.370 228 L HN 0.807 nan 8.230 nan 0.000 0.416 229 G N -0.601 108.094 108.800 -0.176 0.000 2.720 229 G HA2 0.731 4.691 3.960 0.000 0.000 0.295 229 G HA3 0.731 4.691 3.960 0.000 0.000 0.295 229 G C -1.410 173.720 174.900 0.382 0.000 1.437 229 G CA -0.075 45.212 45.100 0.311 0.000 0.886 229 G HN 0.787 nan 8.290 nan 0.000 0.509 230 A N 0.388 123.406 122.820 0.330 0.000 2.251 230 A HA 0.481 4.801 4.320 0.000 0.000 0.278 230 A C 1.501 179.348 177.584 0.439 0.000 1.206 230 A CA 0.496 52.715 52.037 0.302 0.000 0.822 230 A CB -0.098 19.046 19.000 0.240 0.000 1.187 230 A HN 1.069 nan 8.150 nan 0.000 0.504 231 H N -1.271 117.985 119.070 0.310 0.000 2.289 231 H HA -0.205 4.351 4.556 0.000 0.000 0.296 231 H C 1.231 176.819 175.328 0.434 0.000 1.091 231 H CA 2.804 59.017 56.048 0.274 0.000 1.274 231 H CB -0.178 29.591 29.762 0.011 0.000 1.364 231 H HN 0.725 nan 8.280 nan 0.000 0.490 232 Y N 1.050 121.472 120.300 0.203 0.000 2.578 232 Y HA -0.072 4.478 4.550 0.000 0.000 0.297 232 Y C 2.638 178.533 175.900 -0.008 0.000 1.176 232 Y CA 1.026 59.159 58.100 0.055 0.000 1.315 232 Y CB 0.259 38.874 38.460 0.259 0.000 1.031 232 Y HN 0.406 nan 8.280 nan 0.000 0.524 233 T N -3.688 110.945 114.554 0.133 0.000 3.054 233 T HA 0.253 4.603 4.350 0.000 0.000 0.259 233 T C 1.182 175.626 174.700 -0.427 0.000 1.092 233 T CA 0.540 62.625 62.100 -0.026 0.000 1.121 233 T CB -0.101 68.874 68.868 0.178 0.000 0.912 233 T HN 0.194 nan 8.240 nan 0.000 0.489 234 G N -0.429 107.867 108.800 -0.840 0.000 3.119 234 G HA2 0.634 4.594 3.960 0.000 0.000 0.206 234 G HA3 0.634 4.594 3.960 0.000 0.000 0.206 234 G C 0.246 174.100 174.900 -1.743 0.000 1.313 234 G CA -0.389 43.618 45.100 -1.822 0.000 1.010 234 G HN 1.053 nan 8.290 nan 0.000 0.578 235 G N -1.246 106.139 108.800 -2.358 0.000 2.728 235 G HA2 -0.036 3.924 3.960 0.000 0.000 0.294 235 G HA3 -0.036 3.924 3.960 0.000 0.000 0.294 235 G C -1.842 172.919 174.900 -0.232 0.000 1.342 235 G CA 0.058 44.580 45.100 -0.963 0.000 0.866 235 G HN 0.549 nan 8.290 nan 0.000 0.534 236 P HA 0.002 nan 4.420 nan 0.000 0.221 236 P C 1.233 178.485 177.300 -0.080 0.000 1.145 236 P CA 1.638 64.737 63.100 -0.001 0.000 0.795 236 P CB 0.027 31.742 31.700 0.025 0.000 0.775 237 D N -0.850 119.464 120.400 -0.144 0.000 2.144 237 D HA -0.110 4.530 4.640 0.000 0.000 0.200 237 D C 1.939 178.130 176.300 -0.183 0.000 0.978 237 D CA 0.803 54.707 54.000 -0.161 0.000 0.833 237 D CB -0.628 40.064 40.800 -0.179 0.000 0.961 237 D HN 0.202 nan 8.370 nan 0.000 0.470 238 L N 0.757 121.831 121.223 -0.248 0.000 2.056 238 L HA -0.153 4.187 4.340 0.000 0.000 0.207 238 L C 2.094 178.841 176.870 -0.206 0.000 1.078 238 L CA 0.847 55.518 54.840 -0.283 0.000 0.749 238 L CB -0.076 41.713 42.059 -0.451 0.000 0.901 238 L HN -0.118 nan 8.230 nan 0.000 0.433 239 I N 1.051 121.540 120.570 -0.135 0.000 2.151 239 I HA -0.278 3.892 4.170 0.000 0.000 0.243 239 I C 2.922 178.969 176.117 -0.116 0.000 1.080 239 I CA 1.633 62.853 61.300 -0.134 0.000 1.339 239 I CB -1.963 35.972 38.000 -0.109 0.000 1.039 239 I HN 0.328 nan 8.210 nan 0.000 0.409 240 A N 0.138 122.898 122.820 -0.099 0.000 2.019 240 A HA -0.121 4.199 4.320 0.000 0.000 0.219 240 A C 2.162 179.693 177.584 -0.087 0.000 1.164 240 A CA 1.163 53.151 52.037 -0.082 0.000 0.644 240 A CB -0.402 18.557 19.000 -0.068 0.000 0.805 240 A HN 0.314 nan 8.150 nan 0.000 0.449 241 L N -2.081 119.076 121.223 -0.110 0.000 2.354 241 L HA 0.203 4.543 4.340 0.000 0.000 0.212 241 L C 2.404 179.208 176.870 -0.110 0.000 1.091 241 L CA 1.696 56.473 54.840 -0.104 0.000 0.828 241 L CB -0.967 41.022 42.059 -0.117 0.000 0.973 241 L HN 0.429 nan 8.230 nan 0.000 0.461 242 A N -1.653 121.086 122.820 -0.134 0.000 2.287 242 A HA 0.518 4.838 4.320 0.000 0.000 0.214 242 A C 1.536 179.049 177.584 -0.119 0.000 1.228 242 A CA 0.703 52.657 52.037 -0.139 0.000 0.939 242 A CB -0.005 18.877 19.000 -0.197 0.000 0.992 242 A HN 0.380 nan 8.150 nan 0.000 0.502 243 G N 0.541 109.273 108.800 -0.114 0.000 2.634 243 G HA2 -0.465 3.495 3.960 0.000 0.000 0.309 243 G HA3 -0.465 3.495 3.960 0.000 0.000 0.309 243 G C 0.620 175.457 174.900 -0.105 0.000 1.265 243 G CA 1.054 46.095 45.100 -0.099 0.000 0.998 243 G HN 0.344 nan 8.290 nan 0.000 0.551 244 D N 0.674 121.024 120.400 -0.083 0.000 2.182 244 D HA 0.188 4.829 4.640 0.000 0.000 0.201 244 D C 2.751 179.008 176.300 -0.072 0.000 0.986 244 D CA 2.174 56.129 54.000 -0.074 0.000 0.847 244 D CB -0.413 40.354 40.800 -0.054 0.000 0.942 244 D HN 0.780 nan 8.370 nan 0.000 0.467 245 A N 0.295 123.070 122.820 -0.076 0.000 2.076 245 A HA -0.032 4.288 4.320 0.000 0.000 0.220 245 A C 2.138 179.673 177.584 -0.081 0.000 1.160 245 A CA 1.604 53.598 52.037 -0.072 0.000 0.653 245 A CB -0.526 18.423 19.000 -0.085 0.000 0.801 245 A HN 0.267 nan 8.150 nan 0.000 0.455 246 A N -0.522 122.229 122.820 -0.115 0.000 2.167 246 A HA 0.172 4.492 4.320 0.000 0.000 0.214 246 A C 0.916 178.463 177.584 -0.063 0.000 1.151 246 A CA 0.554 52.517 52.037 -0.124 0.000 0.735 246 A CB -0.272 18.590 19.000 -0.229 0.000 0.802 246 A HN 0.479 nan 8.150 nan 0.000 0.467 247 E N -0.203 119.955 120.200 -0.070 0.000 2.694 247 E HA 0.280 4.630 4.350 0.000 0.000 0.250 247 E C 1.242 177.853 176.600 0.018 0.000 0.963 247 E CA 1.290 57.657 56.400 -0.055 0.000 0.949 247 E CB -0.377 29.297 29.700 -0.043 0.000 0.911 247 E HN 0.750 nan 8.360 nan 0.000 0.500 248 G N 3.855 112.669 108.800 0.024 0.000 2.213 248 G HA2 -0.321 3.639 3.960 0.000 0.000 0.236 248 G HA3 -0.321 3.639 3.960 0.000 0.000 0.236 248 G C 0.182 175.179 174.900 0.161 0.000 0.991 248 G CA -0.155 44.995 45.100 0.083 0.000 0.629 248 G HN 0.577 nan 8.290 nan 0.000 0.517 249 F N 2.046 122.027 119.950 0.053 0.000 2.607 249 F HA 0.518 5.045 4.527 0.000 0.000 0.374 249 F C 0.722 176.685 175.800 0.271 0.000 1.104 249 F CA 0.097 58.196 58.000 0.164 0.000 1.296 249 F CB 0.345 39.443 39.000 0.164 0.000 1.085 249 F HN 0.099 nan 8.300 nan 0.000 0.584 250 L N 6.300 127.425 121.223 -0.163 0.000 2.307 250 L HA 0.269 4.609 4.340 0.000 0.000 0.284 250 L C -1.265 175.611 176.870 0.009 0.000 1.023 250 L CA -0.673 54.140 54.840 -0.044 0.000 0.810 250 L CB 1.238 43.127 42.059 -0.284 0.000 1.231 250 L HN 0.701 nan 8.230 nan 0.000 0.423 251 W N 3.898 125.215 121.300 0.027 0.000 2.781 251 W HA 0.696 5.356 4.660 0.000 0.000 0.333 251 W C -1.077 175.434 176.519 -0.013 0.000 1.047 251 W CA -1.243 56.118 57.345 0.026 0.000 1.236 251 W CB 1.673 31.092 29.460 -0.069 0.000 1.394 251 W HN 0.461 nan 8.180 nan 0.000 0.466 252 A N 4.495 127.231 122.820 -0.140 0.000 2.260 252 A HA 0.871 5.192 4.320 0.000 0.000 0.314 252 A C -0.576 176.683 177.584 -0.541 0.000 1.257 252 A CA -0.153 51.709 52.037 -0.292 0.000 0.871 252 A CB 0.583 19.523 19.000 -0.102 0.000 1.166 252 A HN 0.556 nan 8.150 nan 0.000 0.522 253 T N 0.118 114.281 114.554 -0.651 0.000 2.816 253 T HA 0.405 4.755 4.350 0.000 0.000 0.299 253 T C 0.552 174.974 174.700 -0.463 0.000 1.230 253 T CA -0.407 61.385 62.100 -0.513 0.000 1.007 253 T CB 1.601 70.069 68.868 -0.667 0.000 1.289 253 T HN 0.263 nan 8.240 nan 0.000 0.508 254 S N -0.490 114.926 115.700 -0.474 0.000 2.556 254 S HA 0.347 4.817 4.470 0.000 0.000 0.216 254 S C -0.096 174.082 174.600 -0.704 0.000 0.970 254 S CA -0.235 57.594 58.200 -0.618 0.000 0.912 254 S CB -0.309 62.462 63.200 -0.716 0.000 0.790 254 S HN 0.499 nan 8.310 nan 0.000 0.504 255 F N 1.069 120.824 119.950 -0.324 0.000 2.371 255 F HA 0.416 4.943 4.527 0.000 0.000 0.329 255 F C 0.434 176.092 175.800 -0.237 0.000 1.107 255 F CA -1.209 56.658 58.000 -0.222 0.000 1.137 255 F CB 0.327 39.289 39.000 -0.063 0.000 1.214 255 F HN 0.032 nan 8.300 nan 0.000 0.536 256 Y N 2.065 122.443 120.300 0.130 0.000 2.457 256 Y HA 0.091 4.641 4.550 0.000 0.000 0.341 256 Y C 0.662 176.619 175.900 0.095 0.000 1.240 256 Y CA -0.324 57.811 58.100 0.058 0.000 1.437 256 Y CB 0.316 38.799 38.460 0.038 0.000 1.328 256 Y HN 0.242 nan 8.280 nan 0.000 0.588 257 M N 1.238 120.954 119.600 0.194 0.000 2.359 257 M HA 0.286 4.766 4.480 0.000 0.000 0.322 257 M C 1.269 177.615 176.300 0.077 0.000 1.166 257 M CA -0.433 54.944 55.300 0.128 0.000 1.067 257 M CB 0.979 33.603 32.600 0.040 0.000 1.523 257 M HN 0.822 nan 8.290 nan 0.000 0.467 258 A N 1.012 123.928 122.820 0.161 0.000 1.978 258 A HA -0.182 4.138 4.320 0.000 0.000 0.220 258 A C 1.680 179.340 177.584 0.127 0.000 1.170 258 A CA 1.915 54.040 52.037 0.147 0.000 0.636 258 A CB -1.074 18.027 19.000 0.169 0.000 0.810 258 A HN 0.918 nan 8.150 nan 0.000 0.448 259 H N -0.852 118.286 119.070 0.113 0.000 2.539 259 H HA 0.274 4.830 4.556 0.000 0.000 0.267 259 H C 0.091 175.463 175.328 0.073 0.000 0.982 259 H CA 0.461 56.560 56.048 0.085 0.000 1.146 259 H CB -0.106 29.709 29.762 0.088 0.000 1.382 259 H HN 0.551 nan 8.280 nan 0.000 0.577 260 E N 1.133 121.181 120.200 -0.253 0.000 2.280 260 E HA 0.162 4.512 4.350 0.000 0.000 0.261 260 E C -0.718 175.812 176.600 -0.117 0.000 1.088 260 E CA -0.739 55.559 56.400 -0.170 0.000 0.915 260 E CB 0.863 30.473 29.700 -0.151 0.000 1.141 260 E HN 0.238 nan 8.360 nan 0.000 0.433 261 D N 0.970 121.283 120.400 -0.145 0.000 2.440 261 D HA 0.359 4.999 4.640 0.000 0.000 0.239 261 D C -1.062 175.088 176.300 -0.250 0.000 1.084 261 D CA -0.035 53.880 54.000 -0.142 0.000 0.843 261 D CB 1.739 42.489 40.800 -0.083 0.000 1.097 261 D HN 0.162 nan 8.370 nan 0.000 0.531 262 T N 1.759 116.159 114.554 -0.257 0.000 2.942 262 T HA 0.261 4.611 4.350 0.000 0.000 0.327 262 T C -2.079 172.471 174.700 -0.251 0.000 1.360 262 T CA -0.978 60.907 62.100 -0.358 0.000 1.055 262 T CB 2.400 70.913 68.868 -0.592 0.000 1.261 262 T HN -0.086 nan 8.240 nan 0.000 0.485 263 P HA 0.014 nan 4.420 nan 0.000 0.217 263 P C 1.564 178.709 177.300 -0.257 0.000 1.150 263 P CA 0.931 63.907 63.100 -0.205 0.000 0.832 263 P CB 0.044 31.627 31.700 -0.194 0.000 0.787 264 G N 0.115 108.657 108.800 -0.431 0.000 2.404 264 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 264 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 264 G C 1.404 176.222 174.900 -0.137 0.000 1.174 264 G CA 0.460 45.121 45.100 -0.731 0.000 0.780 264 G HN 0.110 nan 8.290 nan 0.000 0.537 265 I N 0.846 121.382 120.570 -0.056 0.000 2.286 265 I HA -0.071 4.100 4.170 0.000 0.000 0.248 265 I C 2.740 178.872 176.117 0.025 0.000 1.115 265 I CA 0.919 62.259 61.300 0.066 0.000 1.392 265 I CB -0.921 37.092 38.000 0.022 0.000 1.065 265 I HN 0.178 nan 8.210 nan 0.000 0.418 266 R N 0.018 120.491 120.500 -0.045 0.000 2.092 266 R HA -0.162 4.178 4.340 0.000 0.000 0.231 266 R C 2.220 178.496 176.300 -0.039 0.000 1.119 266 R CA 0.947 57.024 56.100 -0.038 0.000 0.970 266 R CB -0.391 29.874 30.300 -0.058 0.000 0.864 266 R HN 0.205 nan 8.270 nan 0.000 0.440 267 L N 1.774 122.967 121.223 -0.051 0.000 2.046 267 L HA -0.231 4.109 4.340 0.000 0.000 0.208 267 L C 2.531 179.359 176.870 -0.071 0.000 1.077 267 L CA 1.854 56.634 54.840 -0.100 0.000 0.747 267 L CB -0.676 41.352 42.059 -0.053 0.000 0.896 267 L HN 0.217 nan 8.230 nan 0.000 0.432 268 Q N -0.958 118.894 119.800 0.087 0.000 2.084 268 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 268 Q C 1.790 177.885 176.000 0.160 0.000 0.978 268 Q CA 1.580 57.469 55.803 0.143 0.000 0.844 268 Q CB -0.348 28.508 28.738 0.197 0.000 0.898 268 Q HN 0.380 nan 8.270 nan 0.000 0.426 269 K N 1.006 121.458 120.400 0.086 0.000 2.057 269 K HA -0.189 4.131 4.320 0.000 0.000 0.207 269 K C 1.977 178.571 176.600 -0.009 0.000 1.049 269 K CA 1.735 58.048 56.287 0.043 0.000 0.931 269 K CB -0.340 32.173 32.500 0.022 0.000 0.714 269 K HN 0.555 nan 8.250 nan 0.000 0.440 270 E N 0.958 121.121 120.200 -0.062 0.000 2.072 270 E HA -0.126 4.224 4.350 0.000 0.000 0.191 270 E C 2.146 178.636 176.600 -0.183 0.000 0.985 270 E CA 0.730 57.059 56.400 -0.119 0.000 0.801 270 E CB -0.009 29.600 29.700 -0.153 0.000 0.750 270 E HN 0.214 nan 8.360 nan 0.000 0.452 271 I N 0.767 121.196 120.570 -0.235 0.000 2.179 271 I HA -0.176 3.994 4.170 0.000 0.000 0.242 271 I C 2.570 178.709 176.117 0.036 0.000 1.088 271 I CA 1.245 62.434 61.300 -0.185 0.000 1.357 271 I CB -0.532 37.367 38.000 -0.168 0.000 1.051 271 I HN 0.270 nan 8.210 nan 0.000 0.409 272 G N 1.448 110.338 108.800 0.151 0.000 2.422 272 G HA2 -0.284 3.677 3.960 0.000 0.000 0.218 272 G HA3 -0.284 3.677 3.960 0.000 0.000 0.218 272 G C 1.666 176.573 174.900 0.012 0.000 1.146 272 G CA 1.070 46.252 45.100 0.137 0.000 0.769 272 G HN 0.418 nan 8.290 nan 0.000 0.547 273 R N 0.753 121.232 120.500 -0.035 0.000 2.090 273 R HA 0.177 4.518 4.340 0.000 0.000 0.228 273 R C 2.202 178.446 176.300 -0.093 0.000 1.110 273 R CA 1.585 57.653 56.100 -0.053 0.000 0.973 273 R CB -0.574 29.700 30.300 -0.043 0.000 0.869 273 R HN 0.340 nan 8.270 nan 0.000 0.440 274 K N 0.093 120.384 120.400 -0.182 0.000 2.089 274 K HA -0.209 4.111 4.320 0.000 0.000 0.210 274 K C 0.547 176.911 176.600 -0.394 0.000 1.048 274 K CA 1.701 57.782 56.287 -0.343 0.000 0.926 274 K CB -0.172 32.011 32.500 -0.528 0.000 0.714 274 K HN 0.391 nan 8.250 nan 0.000 0.448 275 Y N -0.108 120.220 120.300 0.045 0.000 2.493 275 Y HA 0.298 4.848 4.550 0.000 0.000 0.275 275 Y C 0.953 176.847 175.900 -0.010 0.000 1.183 275 Y CA -0.113 58.005 58.100 0.030 0.000 1.258 275 Y CB 0.500 38.989 38.460 0.048 0.000 1.108 275 Y HN 0.311 nan 8.280 nan 0.000 0.521 276 G N 1.155 109.991 108.800 0.059 0.000 2.273 276 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 276 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 276 G C 0.187 175.068 174.900 -0.033 0.000 1.047 276 G CA -0.371 44.734 45.100 0.008 0.000 0.869 276 G HN 0.122 nan 8.290 nan 0.000 0.502 277 R N -0.112 120.359 120.500 -0.048 0.000 2.539 277 R HA 0.337 4.677 4.340 0.000 0.000 0.275 277 R C -2.037 174.176 176.300 -0.145 0.000 1.077 277 R CA -1.682 54.328 56.100 -0.150 0.000 1.097 277 R CB -0.024 30.159 30.300 -0.196 0.000 1.018 277 R HN 0.173 nan 8.270 nan 0.000 0.483 278 P HA 0.031 nan 4.420 nan 0.000 0.269 278 P C 0.445 177.733 177.300 -0.019 0.000 1.215 278 P CA -0.080 62.970 63.100 -0.083 0.000 0.780 278 P CB 0.604 32.263 31.700 -0.067 0.000 0.898 279 E N 1.947 122.143 120.200 -0.008 0.000 2.085 279 E HA -0.257 4.093 4.350 0.000 0.000 0.194 279 E C 1.581 178.186 176.600 0.008 0.000 0.994 279 E CA 2.206 58.601 56.400 -0.008 0.000 0.801 279 E CB -0.660 29.037 29.700 -0.005 0.000 0.743 279 E HN 0.657 nan 8.360 nan 0.000 0.453 280 N N -1.088 117.640 118.700 0.046 0.000 2.205 280 N HA -0.187 4.553 4.740 0.000 0.000 0.186 280 N C 1.704 177.215 175.510 0.003 0.000 1.015 280 N CA 1.135 54.204 53.050 0.032 0.000 0.862 280 N CB -0.544 37.965 38.487 0.038 0.000 0.986 280 N HN 0.117 nan 8.380 nan 0.000 0.429 281 F N 0.781 120.630 119.950 -0.169 0.000 2.186 281 F HA 0.109 4.636 4.527 0.000 0.000 0.299 281 F C 2.070 177.593 175.800 -0.461 0.000 1.090 281 F CA 0.603 58.438 58.000 -0.275 0.000 1.307 281 F CB -0.007 38.795 39.000 -0.330 0.000 1.019 281 F HN 0.035 nan 8.300 nan 0.000 0.489 282 I N -0.185 120.248 120.570 -0.228 0.000 2.439 282 I HA -0.183 3.987 4.170 0.000 0.000 0.251 282 I C 1.741 177.824 176.117 -0.057 0.000 1.139 282 I CA 1.064 62.188 61.300 -0.293 0.000 1.438 282 I CB -0.371 37.535 38.000 -0.157 0.000 1.085 282 I HN 0.142 nan 8.210 nan 0.000 0.427 283 E N 0.355 120.542 120.200 -0.021 0.000 2.478 283 E HA 0.021 4.371 4.350 0.000 0.000 0.194 283 E C 0.969 177.593 176.600 0.040 0.000 1.045 283 E CA 0.077 56.500 56.400 0.038 0.000 0.868 283 E CB 0.022 29.747 29.700 0.041 0.000 0.885 283 E HN 0.202 nan 8.360 nan 0.000 0.505 284 S N 1.175 116.870 115.700 -0.008 0.000 2.549 284 S HA 0.024 4.494 4.470 0.000 0.000 0.283 284 S C 1.122 175.734 174.600 0.019 0.000 1.320 284 S CA -0.277 57.903 58.200 -0.034 0.000 1.058 284 S CB 1.542 64.664 63.200 -0.130 0.000 0.882 284 S HN 0.082 nan 8.310 nan 0.000 0.498 285 V N 5.239 125.159 119.914 0.009 0.000 2.913 285 V HA -0.034 4.086 4.120 0.000 0.000 0.260 285 V C 1.502 177.496 176.094 -0.167 0.000 1.098 285 V CA 1.723 64.010 62.300 -0.022 0.000 1.121 285 V CB -0.638 31.284 31.823 0.166 0.000 0.714 285 V HN 0.844 nan 8.190 nan 0.000 0.487 286 N N -1.287 117.382 118.700 -0.051 0.000 2.392 286 N HA -0.040 4.700 4.740 0.000 0.000 0.177 286 N C 1.482 176.957 175.510 -0.058 0.000 1.066 286 N CA 0.729 53.787 53.050 0.013 0.000 0.895 286 N CB -0.024 38.592 38.487 0.214 0.000 0.988 286 N HN 0.624 nan 8.380 nan 0.000 0.457 287 Y N 2.477 122.660 120.300 -0.196 0.000 2.200 287 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 287 Y C 2.268 177.964 175.900 -0.340 0.000 1.137 287 Y CA 1.506 59.475 58.100 -0.219 0.000 1.163 287 Y CB -0.480 37.914 38.460 -0.110 0.000 0.988 287 Y HN -0.038 nan 8.280 nan 0.000 0.518 288 T N 0.314 114.696 114.554 -0.286 0.000 2.720 288 T HA -0.227 4.123 4.350 0.000 0.000 0.268 288 T C 1.738 175.996 174.700 -0.737 0.000 1.037 288 T CA 1.594 63.417 62.100 -0.461 0.000 1.144 288 T CB -0.477 68.230 68.868 -0.269 0.000 0.864 288 T HN 0.317 nan 8.240 nan 0.000 0.444 289 N N 1.265 119.463 118.700 -0.836 0.000 2.106 289 N HA -0.042 4.698 4.740 0.000 0.000 0.188 289 N C 2.175 177.274 175.510 -0.685 0.000 1.029 289 N CA 1.746 54.347 53.050 -0.749 0.000 0.848 289 N CB -0.874 37.333 38.487 -0.467 0.000 1.007 289 N HN 0.410 nan 8.380 nan 0.000 0.423 290 G N 0.431 108.579 108.800 -1.086 0.000 2.422 290 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 290 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 290 G C 1.629 175.964 174.900 -0.943 0.000 1.146 290 G CA 0.745 44.932 45.100 -1.522 0.000 0.769 290 G HN 0.374 nan 8.290 nan 0.000 0.547 291 M N -0.365 118.679 119.600 -0.926 0.000 2.175 291 M HA 0.079 4.559 4.480 0.000 0.000 0.264 291 M C 2.316 178.000 176.300 -1.027 0.000 1.063 291 M CA 0.992 55.703 55.300 -0.982 0.000 1.119 291 M CB -0.081 31.846 32.600 -1.121 0.000 1.377 291 M HN 0.247 nan 8.290 nan 0.000 0.415 292 L N 0.625 121.277 121.223 -0.952 0.000 2.042 292 L HA -0.112 4.229 4.340 0.000 0.000 0.210 292 L C 2.371 179.119 176.870 -0.204 0.000 1.076 292 L CA 2.331 56.909 54.840 -0.437 0.000 0.749 292 L CB -1.085 40.942 42.059 -0.053 0.000 0.893 292 L HN 0.302 nan 8.230 nan 0.000 0.432 293 A N -0.443 122.238 122.820 -0.232 0.000 1.858 293 A HA -0.089 4.231 4.320 0.000 0.000 0.216 293 A C 2.474 179.993 177.584 -0.108 0.000 1.190 293 A CA 1.996 53.993 52.037 -0.067 0.000 0.617 293 A CB -1.323 17.687 19.000 0.017 0.000 0.827 293 A HN 0.588 nan 8.150 nan 0.000 0.443 294 A N -0.132 122.529 122.820 -0.265 0.000 1.908 294 A HA 0.095 4.415 4.320 0.000 0.000 0.218 294 A C 2.521 179.933 177.584 -0.288 0.000 1.181 294 A CA 2.380 54.273 52.037 -0.240 0.000 0.627 294 A CB -1.095 17.740 19.000 -0.276 0.000 0.818 294 A HN 1.112 nan 8.150 nan 0.000 0.445 295 A N -0.043 122.438 122.820 -0.565 0.000 1.877 295 A HA -0.113 4.207 4.320 0.000 0.000 0.216 295 A C 2.123 179.780 177.584 0.122 0.000 1.186 295 A CA 1.592 53.461 52.037 -0.280 0.000 0.620 295 A CB -0.674 18.288 19.000 -0.063 0.000 0.822 295 A HN 0.506 nan 8.150 nan 0.000 0.443 296 I N -0.109 120.570 120.570 0.182 0.000 2.163 296 I HA -0.333 3.837 4.170 0.000 0.000 0.243 296 I C 2.987 179.093 176.117 -0.018 0.000 1.085 296 I CA 1.201 62.578 61.300 0.127 0.000 1.347 296 I CB -0.386 37.745 38.000 0.218 0.000 1.044 296 I HN 0.368 nan 8.210 nan 0.000 0.408 297 A N 0.292 123.118 122.820 0.010 0.000 1.883 297 A HA -0.171 4.149 4.320 0.000 0.000 0.217 297 A C 2.456 180.059 177.584 0.031 0.000 1.186 297 A CA 2.031 54.084 52.037 0.026 0.000 0.624 297 A CB -1.032 18.003 19.000 0.058 0.000 0.822 297 A HN 0.246 nan 8.150 nan 0.000 0.444 298 V N -0.054 119.879 119.914 0.033 0.000 2.307 298 V HA -0.222 3.898 4.120 0.000 0.000 0.245 298 V C 2.604 178.742 176.094 0.073 0.000 1.045 298 V CA 2.395 64.741 62.300 0.076 0.000 1.024 298 V CB -0.681 31.226 31.823 0.141 0.000 0.651 298 V HN 0.747 nan 8.190 nan 0.000 0.449 299 E N 0.821 120.981 120.200 -0.067 0.000 2.160 299 E HA -0.202 4.149 4.350 0.000 0.000 0.195 299 E C 2.035 178.531 176.600 -0.174 0.000 0.991 299 E CA 1.721 57.968 56.400 -0.255 0.000 0.810 299 E CB -0.395 28.746 29.700 -0.933 0.000 0.742 299 E HN 0.540 nan 8.360 nan 0.000 0.466 300 A N 0.187 122.929 122.820 -0.129 0.000 1.897 300 A HA -0.059 4.261 4.320 0.000 0.000 0.215 300 A C 2.315 179.911 177.584 0.020 0.000 1.181 300 A CA 1.268 53.261 52.037 -0.073 0.000 0.620 300 A CB -0.576 18.373 19.000 -0.085 0.000 0.821 300 A HN 0.333 nan 8.150 nan 0.000 0.443 301 I N -0.942 119.675 120.570 0.077 0.000 2.179 301 I HA -0.262 3.908 4.170 0.000 0.000 0.242 301 I C 2.715 178.905 176.117 0.122 0.000 1.088 301 I CA 1.508 62.892 61.300 0.140 0.000 1.357 301 I CB -0.303 37.850 38.000 0.254 0.000 1.051 301 I HN 0.330 nan 8.210 nan 0.000 0.409 302 R N 0.945 121.515 120.500 0.117 0.000 2.096 302 R HA -0.209 4.131 4.340 0.000 0.000 0.240 302 R C 2.468 178.800 176.300 0.052 0.000 1.139 302 R CA 1.798 57.949 56.100 0.086 0.000 0.952 302 R CB -0.147 30.198 30.300 0.075 0.000 0.854 302 R HN 0.336 nan 8.270 nan 0.000 0.436 303 R N -0.505 120.012 120.500 0.029 0.000 2.090 303 R HA -0.029 4.312 4.340 0.000 0.000 0.228 303 R C 2.352 178.700 176.300 0.079 0.000 1.110 303 R CA 1.069 57.184 56.100 0.026 0.000 0.973 303 R CB -0.295 30.003 30.300 -0.004 0.000 0.869 303 R HN 0.234 nan 8.270 nan 0.000 0.440 304 A N 1.204 124.107 122.820 0.137 0.000 1.883 304 A HA -0.241 4.079 4.320 0.000 0.000 0.217 304 A C 2.131 179.850 177.584 0.225 0.000 1.186 304 A CA 1.263 53.457 52.037 0.261 0.000 0.624 304 A CB -0.470 18.644 19.000 0.190 0.000 0.822 304 A HN 0.208 nan 8.150 nan 0.000 0.444 305 Q N -0.575 119.301 119.800 0.127 0.000 2.045 305 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 305 Q C 2.155 178.190 176.000 0.058 0.000 0.991 305 Q CA 2.136 57.990 55.803 0.085 0.000 0.851 305 Q CB -0.382 28.387 28.738 0.051 0.000 0.911 305 Q HN 0.883 nan 8.270 nan 0.000 0.418 306 E N 0.030 120.250 120.200 0.033 0.000 2.072 306 E HA -0.181 4.169 4.350 0.000 0.000 0.190 306 E C 2.080 178.645 176.600 -0.059 0.000 0.982 306 E CA 0.756 57.152 56.400 -0.007 0.000 0.803 306 E CB -0.045 29.649 29.700 -0.009 0.000 0.755 306 E HN 0.175 nan 8.360 nan 0.000 0.453 307 R N -1.160 119.276 120.500 -0.107 0.000 2.075 307 R HA -0.037 4.303 4.340 0.000 0.000 0.226 307 R C 1.456 177.490 176.300 -0.444 0.000 1.114 307 R CA 1.283 57.169 56.100 -0.357 0.000 0.972 307 R CB 0.031 29.988 30.300 -0.572 0.000 0.869 307 R HN 0.167 nan 8.270 nan 0.000 0.437 308 F N 0.048 120.007 119.950 0.015 0.000 2.728 308 F HA 0.305 4.832 4.527 0.000 0.000 0.314 308 F C 0.534 176.344 175.800 0.015 0.000 1.094 308 F CA -0.392 57.620 58.000 0.019 0.000 1.217 308 F CB 0.840 39.856 39.000 0.027 0.000 1.056 308 F HN -0.187 nan 8.300 nan 0.000 0.577 309 K N 1.207 121.695 120.400 0.147 0.000 3.349 309 K HA -0.226 4.094 4.320 0.000 0.000 0.310 309 K C -0.246 176.411 176.600 0.095 0.000 1.267 309 K CA 0.904 57.246 56.287 0.092 0.000 0.920 309 K CB -1.738 30.800 32.500 0.064 0.000 1.240 309 K HN 0.571 nan 8.250 nan 0.000 0.453 310 R N -0.630 119.949 120.500 0.130 0.000 2.626 310 R HA 0.636 4.976 4.340 0.000 0.000 0.274 310 R C -0.613 175.737 176.300 0.083 0.000 1.031 310 R CA -0.969 55.182 56.100 0.086 0.000 0.898 310 R CB 1.260 31.600 30.300 0.066 0.000 1.222 310 R HN -0.011 nan 8.270 nan 0.000 0.455 311 I N 2.187 122.790 120.570 0.054 0.000 2.390 311 I HA 0.306 4.476 4.170 0.000 0.000 0.283 311 I C -0.345 175.798 176.117 0.044 0.000 1.016 311 I CA -0.434 60.901 61.300 0.058 0.000 1.151 311 I CB 1.973 40.006 38.000 0.056 0.000 1.293 311 I HN 0.776 nan 8.210 nan 0.000 0.458 312 T N 2.880 117.454 114.554 0.034 0.000 2.865 312 T HA 0.200 4.550 4.350 0.000 0.000 0.294 312 T C 1.051 175.774 174.700 0.039 0.000 1.119 312 T CA -0.672 61.441 62.100 0.022 0.000 1.007 312 T CB 1.300 70.159 68.868 -0.014 0.000 1.225 312 T HN 0.627 nan 8.240 nan 0.000 0.515 313 N N 1.614 120.335 118.700 0.036 0.000 2.149 313 N HA -0.144 4.596 4.740 0.000 0.000 0.188 313 N C 1.177 176.728 175.510 0.068 0.000 1.019 313 N CA 1.754 54.838 53.050 0.057 0.000 0.857 313 N CB -0.400 38.097 38.487 0.017 0.000 0.997 313 N HN 0.773 nan 8.380 nan 0.000 0.426 314 E N -0.169 120.037 120.200 0.009 0.000 2.046 314 E HA -0.101 4.249 4.350 0.000 0.000 0.190 314 E C 1.981 178.567 176.600 -0.022 0.000 0.982 314 E CA 1.920 58.322 56.400 0.004 0.000 0.800 314 E CB -0.169 29.492 29.700 -0.064 0.000 0.756 314 E HN 0.729 nan 8.360 nan 0.000 0.449 315 T N -1.177 113.301 114.554 -0.127 0.000 2.942 315 T HA -0.037 4.313 4.350 0.000 0.000 0.265 315 T C 2.089 176.777 174.700 -0.018 0.000 1.062 315 T CA 0.582 62.522 62.100 -0.266 0.000 1.139 315 T CB -0.326 68.380 68.868 -0.270 0.000 0.883 315 T HN -0.075 nan 8.240 nan 0.000 0.468 316 V N 0.717 120.661 119.914 0.050 0.000 2.358 316 V HA -0.097 4.023 4.120 0.000 0.000 0.246 316 V C 2.255 178.377 176.094 0.047 0.000 1.047 316 V CA 1.733 64.074 62.300 0.068 0.000 1.035 316 V CB -0.966 30.913 31.823 0.095 0.000 0.658 316 V HN 0.564 nan 8.190 nan 0.000 0.452 317 Y N 1.072 121.381 120.300 0.014 0.000 2.128 317 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 317 Y C 2.686 178.586 175.900 -0.000 0.000 1.154 317 Y CA 1.974 60.097 58.100 0.038 0.000 1.149 317 Y CB -0.188 38.387 38.460 0.192 0.000 0.976 317 Y HN 0.220 nan 8.280 nan 0.000 0.505 318 Q N -0.053 119.755 119.800 0.014 0.000 2.167 318 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 318 Q C 2.497 178.490 176.000 -0.011 0.000 0.970 318 Q CA 1.334 57.133 55.803 -0.006 0.000 0.855 318 Q CB -0.699 28.100 28.738 0.102 0.000 0.911 318 Q HN 0.642 nan 8.270 nan 0.000 0.438 319 A N 0.256 123.088 122.820 0.020 0.000 2.014 319 A HA -0.046 4.275 4.320 0.000 0.000 0.218 319 A C 2.099 179.610 177.584 -0.122 0.000 1.163 319 A CA 0.548 52.590 52.037 0.008 0.000 0.652 319 A CB -0.354 18.676 19.000 0.049 0.000 0.808 319 A HN 0.258 nan 8.150 nan 0.000 0.449 320 I N 0.109 120.515 120.570 -0.274 0.000 2.235 320 I HA -0.163 4.007 4.170 0.000 0.000 0.241 320 I C 2.342 178.225 176.117 -0.391 0.000 1.085 320 I CA 1.418 62.449 61.300 -0.449 0.000 1.378 320 I CB -0.130 37.335 38.000 -0.893 0.000 1.076 320 I HN 0.274 nan 8.210 nan 0.000 0.415 321 V N -1.367 118.262 119.914 -0.475 0.000 3.241 321 V HA 0.040 4.160 4.120 0.000 0.000 0.269 321 V C 1.782 177.823 176.094 -0.090 0.000 1.151 321 V CA 1.531 63.666 62.300 -0.275 0.000 1.158 321 V CB -1.342 30.269 31.823 -0.355 0.000 0.764 321 V HN 0.423 nan 8.190 nan 0.000 0.508 322 G N -0.729 108.028 108.800 -0.073 0.000 3.126 322 G HA2 0.171 4.131 3.960 0.000 0.000 0.224 322 G HA3 0.171 4.131 3.960 0.000 0.000 0.224 322 G C 0.839 175.742 174.900 0.005 0.000 1.142 322 G CA -0.153 44.941 45.100 -0.010 0.000 0.759 322 G HN 0.468 nan 8.290 nan 0.000 0.550 323 M N 2.459 122.067 119.600 0.014 0.000 3.596 323 M HA 0.228 4.708 4.480 0.000 0.000 0.212 323 M C -0.153 176.176 176.300 0.048 0.000 1.519 323 M CA -0.005 55.326 55.300 0.052 0.000 1.670 323 M CB -0.832 31.835 32.600 0.111 0.000 1.113 323 M HN 0.477 nan 8.290 nan 0.000 0.565 324 N N -0.325 118.391 118.700 0.027 0.000 3.106 324 N HA 0.781 5.521 4.740 0.000 0.000 0.253 324 N C 0.197 175.712 175.510 0.009 0.000 1.506 324 N CA -0.383 52.672 53.050 0.008 0.000 0.876 324 N CB 0.350 38.843 38.487 0.011 0.000 1.452 324 N HN 0.210 nan 8.380 nan 0.000 0.542 325 G N -0.047 108.753 108.800 -0.000 0.000 2.651 325 G HA2 -0.312 3.648 3.960 0.000 0.000 0.315 325 G HA3 -0.312 3.648 3.960 0.000 0.000 0.315 325 G C -1.431 173.471 174.900 0.004 0.000 1.258 325 G CA 0.608 45.709 45.100 0.001 0.000 1.002 325 G HN 0.684 nan 8.290 nan 0.000 0.551 326 P HA 0.052 nan 4.420 nan 0.000 0.225 326 P C 1.193 178.505 177.300 0.020 0.000 1.148 326 P CA 1.482 64.588 63.100 0.010 0.000 0.779 326 P CB -0.077 31.628 31.700 0.008 0.000 0.780 327 N N -0.990 117.724 118.700 0.023 0.000 2.203 327 N HA 0.184 4.924 4.740 0.000 0.000 0.207 327 N C 0.415 175.961 175.510 0.059 0.000 1.130 327 N CA -0.177 52.894 53.050 0.036 0.000 0.861 327 N CB 0.442 38.943 38.487 0.023 0.000 1.005 327 N HN 0.060 nan 8.380 nan 0.000 0.507 328 A N 1.195 124.044 122.820 0.048 0.000 2.536 328 A HA 0.069 4.389 4.320 0.000 0.000 0.234 328 A C -0.359 177.316 177.584 0.153 0.000 1.076 328 A CA 0.318 52.392 52.037 0.061 0.000 0.769 328 A CB 0.022 19.024 19.000 0.004 0.000 1.020 328 A HN 0.237 nan 8.150 nan 0.000 0.508 329 F N 0.917 120.847 119.950 -0.034 0.000 2.436 329 F HA 0.606 5.133 4.527 0.000 0.000 0.340 329 F C -0.079 175.706 175.800 -0.025 0.000 1.113 329 F CA -1.630 56.364 58.000 -0.009 0.000 1.022 329 F CB 1.799 40.811 39.000 0.021 0.000 1.128 329 F HN 0.460 nan 8.300 nan 0.000 0.466 330 K N 6.300 126.470 120.400 -0.384 0.000 2.954 330 K HA 0.378 4.698 4.320 0.000 0.000 0.171 330 K C -2.482 173.807 176.600 -0.520 0.000 1.079 330 K CA -1.333 54.715 56.287 -0.399 0.000 0.908 330 K CB 0.358 32.751 32.500 -0.178 0.000 1.142 330 K HN 0.280 nan 8.250 nan 0.000 0.613 331 P HA -0.008 nan 4.420 nan 0.000 0.223 331 P C 0.505 177.383 177.300 -0.704 0.000 1.151 331 P CA 0.995 63.664 63.100 -0.719 0.000 0.787 331 P CB 0.168 31.427 31.700 -0.735 0.000 0.788 332 G N -0.924 107.571 108.800 -0.509 0.000 2.203 332 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 332 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 332 G C 0.190 174.920 174.900 -0.284 0.000 1.058 332 G CA -0.109 44.779 45.100 -0.353 0.000 0.781 332 G HN 0.205 nan 8.290 nan 0.000 0.496 333 F N 0.185 120.192 119.950 0.094 0.000 2.559 333 F HA 0.640 5.167 4.527 0.000 0.000 0.286 333 F C 1.641 177.595 175.800 0.256 0.000 1.108 333 F CA 0.556 58.679 58.000 0.204 0.000 1.436 333 F CB 0.276 39.353 39.000 0.128 0.000 1.130 333 F HN 0.502 nan 8.300 nan 0.000 0.584 334 A N 0.247 123.144 122.820 0.128 0.000 2.380 334 A HA 0.694 5.014 4.320 0.000 0.000 0.315 334 A C -0.489 176.768 177.584 -0.545 0.000 1.101 334 A CA -0.659 51.167 52.037 -0.351 0.000 0.771 334 A CB 0.927 19.625 19.000 -0.503 0.000 1.287 334 A HN 0.007 nan 8.150 nan 0.000 0.436 335 V N 0.264 119.713 119.914 -0.775 0.000 3.051 335 V HA 0.687 4.807 4.120 0.000 0.000 0.306 335 V C 0.288 176.163 176.094 -0.364 0.000 1.083 335 V CA 0.184 62.066 62.300 -0.697 0.000 1.104 335 V CB 0.828 32.290 31.823 -0.602 0.000 1.027 335 V HN 1.315 nan 8.190 nan 0.000 0.483 336 S N 1.170 116.737 115.700 -0.222 0.000 2.542 336 S HA 0.672 5.142 4.470 0.000 0.000 0.293 336 S C -0.043 174.489 174.600 -0.113 0.000 1.089 336 S CA -0.107 57.999 58.200 -0.156 0.000 0.961 336 S CB 1.343 64.480 63.200 -0.105 0.000 1.062 336 S HN 1.495 nan 8.310 nan 0.000 0.483 337 T N -0.524 113.972 114.554 -0.098 0.000 2.734 337 T HA 0.197 4.547 4.350 0.000 0.000 0.314 337 T C 1.236 175.918 174.700 -0.030 0.000 1.057 337 T CA -0.062 62.008 62.100 -0.051 0.000 1.047 337 T CB 0.158 69.003 68.868 -0.039 0.000 0.991 337 T HN 0.908 nan 8.240 nan 0.000 0.540 338 K N 0.812 121.206 120.400 -0.010 0.000 2.057 338 K HA -0.189 4.131 4.320 0.000 0.000 0.206 338 K C 2.067 178.661 176.600 -0.009 0.000 1.050 338 K CA 1.358 57.642 56.287 -0.005 0.000 0.935 338 K CB -0.360 32.144 32.500 0.005 0.000 0.715 338 K HN 0.644 nan 8.250 nan 0.000 0.439 339 Q N 1.203 120.998 119.800 -0.009 0.000 2.245 339 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 339 Q C 1.331 177.318 176.000 -0.020 0.000 0.955 339 Q CA 1.032 56.828 55.803 -0.011 0.000 0.870 339 Q CB -0.168 28.567 28.738 -0.006 0.000 0.945 339 Q HN 0.440 nan 8.270 nan 0.000 0.461 340 G N -0.029 108.753 108.800 -0.030 0.000 2.525 340 G HA2 0.509 4.470 3.960 0.000 0.000 0.287 340 G HA3 0.509 4.470 3.960 0.000 0.000 0.287 340 G C -1.116 173.752 174.900 -0.053 0.000 1.350 340 G CA -0.346 44.727 45.100 -0.046 0.000 1.039 340 G HN 0.092 nan 8.290 nan 0.000 0.513 341 V N -1.800 118.071 119.914 -0.072 0.000 3.159 341 V HA 0.402 4.522 4.120 0.000 0.000 0.308 341 V C 1.044 177.072 176.094 -0.112 0.000 1.190 341 V CA -0.377 61.877 62.300 -0.076 0.000 1.037 341 V CB 1.894 33.680 31.823 -0.061 0.000 1.060 341 V HN 1.018 nan 8.190 nan 0.000 0.437 342 E N 2.280 122.409 120.200 -0.118 0.000 1.998 342 E HA -0.066 4.284 4.350 0.000 0.000 0.196 342 E C -0.008 176.478 176.600 -0.189 0.000 1.003 342 E CA 1.370 57.675 56.400 -0.157 0.000 0.829 342 E CB 0.146 29.749 29.700 -0.162 0.000 0.777 342 E HN 0.471 nan 8.360 nan 0.000 0.460 343 I N 2.517 122.987 120.570 -0.168 0.000 2.382 343 I HA 0.221 4.391 4.170 0.000 0.000 0.286 343 I C -1.295 174.673 176.117 -0.250 0.000 1.002 343 I CA -0.640 60.531 61.300 -0.215 0.000 1.135 343 I CB 1.042 39.028 38.000 -0.024 0.000 1.288 343 I HN 0.202 nan 8.210 nan 0.000 0.448 344 D N 6.163 126.279 120.400 -0.473 0.000 2.964 344 D HA 0.571 5.211 4.640 0.000 0.000 0.234 344 D C -1.242 174.728 176.300 -0.549 0.000 1.223 344 D CA -0.323 53.465 54.000 -0.353 0.000 0.889 344 D CB 1.434 42.139 40.800 -0.158 0.000 1.609 344 D HN 0.013 nan 8.370 nan 0.000 0.523 345 F N 0.209 120.148 119.950 -0.018 0.000 2.577 345 F HA 0.705 5.233 4.527 0.000 0.000 0.318 345 F C 0.856 176.641 175.800 -0.025 0.000 1.065 345 F CA -0.517 57.475 58.000 -0.014 0.000 0.929 345 F CB 2.558 41.493 39.000 -0.109 0.000 1.237 345 F HN 0.471 nan 8.300 nan 0.000 0.468 346 T N -2.558 112.136 114.554 0.234 0.000 2.864 346 T HA 0.378 4.728 4.350 0.000 0.000 0.289 346 T C 0.626 175.431 174.700 0.174 0.000 1.082 346 T CA -0.953 61.231 62.100 0.142 0.000 1.009 346 T CB 1.806 70.739 68.868 0.108 0.000 1.234 346 T HN 0.565 nan 8.240 nan 0.000 0.526 347 K N -0.002 120.485 120.400 0.145 0.000 2.362 347 K HA -0.084 4.236 4.320 0.000 0.000 0.202 347 K C 1.828 178.629 176.600 0.334 0.000 1.045 347 K CA 1.491 57.918 56.287 0.233 0.000 0.936 347 K CB -0.149 32.460 32.500 0.183 0.000 0.747 347 K HN 0.562 nan 8.250 nan 0.000 0.467 348 S N -0.356 115.503 115.700 0.264 0.000 2.593 348 S HA 0.019 4.490 4.470 0.000 0.000 0.235 348 S C -0.298 174.444 174.600 0.235 0.000 1.059 348 S CA -0.350 57.964 58.200 0.189 0.000 0.953 348 S CB 0.495 63.752 63.200 0.093 0.000 0.897 348 S HN 0.097 nan 8.310 nan 0.000 0.507 349 E N 1.059 121.442 120.200 0.304 0.000 2.101 349 E HA 0.376 4.726 4.350 0.000 0.000 0.260 349 E C -0.972 175.903 176.600 0.458 0.000 0.897 349 E CA -0.326 56.241 56.400 0.278 0.000 0.744 349 E CB 0.511 30.299 29.700 0.147 0.000 1.140 349 E HN 0.322 nan 8.360 nan 0.000 0.419 350 H N 1.745 120.961 119.070 0.242 0.000 2.505 350 H HA 0.340 4.896 4.556 0.000 0.000 0.289 350 H C -0.588 175.011 175.328 0.452 0.000 1.052 350 H CA 0.045 56.293 56.048 0.334 0.000 1.156 350 H CB 0.779 30.496 29.762 -0.075 0.000 1.507 350 H HN 0.207 nan 8.280 nan 0.000 0.548 351 T N -0.639 114.173 114.554 0.429 0.000 2.792 351 T HA 0.359 4.709 4.350 0.000 0.000 0.280 351 T C 1.404 176.090 174.700 -0.023 0.000 0.990 351 T CA -0.216 62.039 62.100 0.257 0.000 0.960 351 T CB 1.892 70.829 68.868 0.116 0.000 0.939 351 T HN 0.446 nan 8.240 nan 0.000 0.439 352 G N 2.276 111.008 108.800 -0.114 0.000 2.679 352 G HA2 0.284 4.244 3.960 0.000 0.000 0.214 352 G HA3 0.284 4.244 3.960 0.000 0.000 0.214 352 G C 0.544 175.207 174.900 -0.395 0.000 1.315 352 G CA 0.295 45.011 45.100 -0.640 0.000 0.836 352 G HN 0.891 nan 8.290 nan 0.000 0.580 353 A N 0.874 123.528 122.820 -0.278 0.000 2.316 353 A HA 0.491 4.811 4.320 0.000 0.000 0.311 353 A C 1.202 178.631 177.584 -0.259 0.000 1.339 353 A CA 0.044 51.912 52.037 -0.281 0.000 0.960 353 A CB 0.451 19.248 19.000 -0.338 0.000 1.152 353 A HN 0.523 nan 8.150 nan 0.000 0.547 354 E N 3.174 123.246 120.200 -0.214 0.000 2.371 354 E HA 0.009 4.359 4.350 0.000 0.000 0.194 354 E C 0.738 177.207 176.600 -0.218 0.000 1.012 354 E CA 0.793 57.089 56.400 -0.172 0.000 0.860 354 E CB -0.107 29.530 29.700 -0.105 0.000 0.811 354 E HN 0.548 nan 8.360 nan 0.000 0.502 355 G N 1.588 110.232 108.800 -0.260 0.000 2.448 355 G HA2 0.489 4.449 3.960 0.000 0.000 0.285 355 G HA3 0.489 4.449 3.960 0.000 0.000 0.285 355 G C -0.363 174.278 174.900 -0.431 0.000 1.176 355 G CA -0.455 44.453 45.100 -0.319 0.000 0.852 355 G HN 0.196 nan 8.290 nan 0.000 0.530 356 L N -1.485 119.394 121.223 -0.573 0.000 2.301 356 L HA 0.896 5.236 4.340 0.000 0.000 0.249 356 L C -0.238 176.271 176.870 -0.602 0.000 1.069 356 L CA -1.533 52.956 54.840 -0.584 0.000 0.865 356 L CB 1.483 43.204 42.059 -0.562 0.000 1.467 356 L HN 0.535 nan 8.230 nan 0.000 0.419 357 R N -0.054 120.204 120.500 -0.404 0.000 2.836 357 R HA 0.765 5.106 4.340 0.000 0.000 0.269 357 R C -1.424 174.835 176.300 -0.069 0.000 1.010 357 R CA -0.839 55.172 56.100 -0.148 0.000 0.930 357 R CB 2.383 32.620 30.300 -0.106 0.000 1.218 357 R HN 0.596 nan 8.270 nan 0.000 0.473 358 I N 2.629 123.288 120.570 0.148 0.000 2.359 358 I HA 0.317 4.487 4.170 0.000 0.000 0.294 358 I C -0.817 175.372 176.117 0.121 0.000 0.987 358 I CA -0.584 60.777 61.300 0.102 0.000 1.225 358 I CB 1.156 39.249 38.000 0.156 0.000 1.366 358 I HN 0.199 nan 8.210 nan 0.000 0.466 359 L N 5.935 127.252 121.223 0.156 0.000 2.323 359 L HA 0.593 4.933 4.340 0.000 0.000 0.265 359 L C -0.346 176.816 176.870 0.487 0.000 1.012 359 L CA -0.529 54.507 54.840 0.328 0.000 0.820 359 L CB 1.686 44.001 42.059 0.427 0.000 1.334 359 L HN 0.499 nan 8.230 nan 0.000 0.427 360 E N 0.802 121.273 120.200 0.452 0.000 2.234 360 E HA 0.704 5.054 4.350 0.000 0.000 0.266 360 E C -1.158 175.541 176.600 0.164 0.000 0.877 360 E CA -1.032 55.571 56.400 0.338 0.000 0.758 360 E CB 1.879 31.685 29.700 0.176 0.000 1.170 360 E HN 0.726 nan 8.360 nan 0.000 0.415 361 A N 5.506 128.235 122.820 -0.152 0.000 2.438 361 A HA 0.230 4.550 4.320 0.000 0.000 0.280 361 A C -0.533 176.907 177.584 -0.240 0.000 1.160 361 A CA -0.087 51.575 52.037 -0.625 0.000 0.821 361 A CB -0.046 18.433 19.000 -0.868 0.000 1.101 361 A HN 0.483 nan 8.150 nan 0.000 0.515 362 K N 2.673 122.965 120.400 -0.180 0.000 2.471 362 K HA 0.586 4.906 4.320 0.000 0.000 0.252 362 K C 0.341 176.875 176.600 -0.111 0.000 0.938 362 K CA -0.330 55.896 56.287 -0.102 0.000 0.796 362 K CB 1.519 33.997 32.500 -0.036 0.000 1.161 362 K HN 1.524 nan 8.250 nan 0.000 0.425 363 G N 1.587 110.329 108.800 -0.096 0.000 2.356 363 G HA2 -0.167 3.793 3.960 0.000 0.000 0.296 363 G HA3 -0.167 3.793 3.960 0.000 0.000 0.296 363 G C 0.830 175.662 174.900 -0.113 0.000 1.022 363 G CA 0.825 45.872 45.100 -0.089 0.000 0.961 363 G HN 1.586 nan 8.290 nan 0.000 0.510 364 G N -1.434 107.273 108.800 -0.154 0.000 2.160 364 G HA2 -0.192 3.768 3.960 0.000 0.000 0.251 364 G HA3 -0.192 3.768 3.960 0.000 0.000 0.251 364 G C 0.206 175.006 174.900 -0.168 0.000 1.008 364 G CA 1.255 46.257 45.100 -0.164 0.000 0.724 364 G HN 1.536 nan 8.290 nan 0.000 0.514 365 R N -1.097 119.276 120.500 -0.211 0.000 2.584 365 R HA 0.560 4.900 4.340 0.000 0.000 0.276 365 R C -1.075 175.143 176.300 -0.137 0.000 1.046 365 R CA -1.000 55.019 56.100 -0.135 0.000 0.906 365 R CB 0.793 30.991 30.300 -0.169 0.000 1.215 365 R HN -0.010 nan 8.270 nan 0.000 0.449 366 F N 3.191 123.221 119.950 0.133 0.000 2.438 366 F HA 0.279 4.806 4.527 0.000 0.000 0.356 366 F C 0.175 176.159 175.800 0.307 0.000 1.099 366 F CA -0.016 58.138 58.000 0.257 0.000 1.185 366 F CB 1.523 40.777 39.000 0.424 0.000 1.115 366 F HN 0.048 nan 8.300 nan 0.000 0.526 367 V N 6.052 126.209 119.914 0.404 0.000 2.448 367 V HA 0.361 4.481 4.120 0.000 0.000 0.295 367 V C -2.124 174.150 176.094 0.299 0.000 1.025 367 V CA -2.218 60.271 62.300 0.315 0.000 0.859 367 V CB 1.613 33.541 31.823 0.174 0.000 0.988 367 V HN 0.495 nan 8.190 nan 0.000 0.431 368 P HA 0.102 nan 4.420 nan 0.000 0.268 368 P C 0.175 177.579 177.300 0.174 0.000 1.204 368 P CA 0.336 63.553 63.100 0.194 0.000 0.768 368 P CB 1.503 33.294 31.700 0.151 0.000 0.842 369 V N 1.549 121.566 119.914 0.173 0.000 3.432 369 V HA 0.108 4.228 4.120 0.000 0.000 0.298 369 V C 0.922 177.110 176.094 0.157 0.000 1.464 369 V CA 0.952 63.354 62.300 0.169 0.000 1.046 369 V CB 0.597 32.538 31.823 0.197 0.000 0.887 369 V HN 0.809 nan 8.190 nan 0.000 0.441 370 T N -3.220 111.428 114.554 0.156 0.000 2.816 370 T HA 0.639 4.989 4.350 0.000 0.000 0.299 370 T C -0.877 173.911 174.700 0.147 0.000 1.230 370 T CA -0.538 61.651 62.100 0.148 0.000 1.007 370 T CB 2.830 71.831 68.868 0.222 0.000 1.289 370 T HN -0.078 nan 8.240 nan 0.000 0.508 371 E N 1.068 121.354 120.200 0.143 0.000 2.312 371 E HA 0.581 4.931 4.350 0.000 0.000 0.259 371 E C -2.528 174.196 176.600 0.207 0.000 1.122 371 E CA -2.129 54.350 56.400 0.131 0.000 0.922 371 E CB 0.489 30.246 29.700 0.095 0.000 1.109 371 E HN 0.476 nan 8.360 nan 0.000 0.442 372 P HA 0.171 nan 4.420 nan 0.000 0.268 372 P C -1.015 176.368 177.300 0.140 0.000 1.205 372 P CA 0.319 63.423 63.100 0.008 0.000 0.771 372 P CB 0.184 31.825 31.700 -0.098 0.000 0.858 373 F N -1.517 118.391 119.950 -0.071 0.000 2.779 373 F HA 0.766 5.293 4.527 0.000 0.000 0.316 373 F C -1.034 174.737 175.800 -0.048 0.000 1.164 373 F CA -1.006 56.967 58.000 -0.045 0.000 0.924 373 F CB 0.945 39.932 39.000 -0.023 0.000 1.348 373 F HN 0.306 nan 8.300 nan 0.000 0.467 374 T N -1.422 113.196 114.554 0.105 0.000 2.908 374 T HA 0.607 4.957 4.350 0.000 0.000 0.290 374 T C -0.942 173.913 174.700 0.257 0.000 1.034 374 T CA -0.710 61.416 62.100 0.043 0.000 1.010 374 T CB 1.508 70.404 68.868 0.046 0.000 1.068 374 T HN 0.988 nan 8.240 nan 0.000 0.481 375 S N 0.724 116.560 115.700 0.227 0.000 2.423 375 S HA 0.537 5.007 4.470 0.000 0.000 0.317 375 S C 1.484 176.236 174.600 0.254 0.000 1.065 375 S CA -0.300 58.071 58.200 0.285 0.000 1.111 375 S CB -0.028 63.344 63.200 0.287 0.000 0.968 375 S HN 1.029 nan 8.310 nan 0.000 0.474 376 A N 5.156 128.084 122.820 0.180 0.000 1.940 376 A HA -0.051 4.269 4.320 0.000 0.000 0.219 376 A C 1.914 179.570 177.584 0.119 0.000 1.176 376 A CA 1.476 53.591 52.037 0.129 0.000 0.631 376 A CB -0.693 18.357 19.000 0.082 0.000 0.814 376 A HN 0.856 nan 8.150 nan 0.000 0.446 377 L N -1.350 119.952 121.223 0.132 0.000 2.083 377 L HA -0.089 4.251 4.340 0.000 0.000 0.209 377 L C 2.155 179.104 176.870 0.131 0.000 1.083 377 L CA 2.197 57.101 54.840 0.107 0.000 0.752 377 L CB -0.741 41.378 42.059 0.100 0.000 0.899 377 L HN 0.472 nan 8.230 nan 0.000 0.433 378 F N 0.503 120.495 119.950 0.071 0.000 2.102 378 F HA -0.210 4.317 4.527 0.000 0.000 0.298 378 F C 2.472 178.329 175.800 0.094 0.000 1.105 378 F CA 1.728 59.767 58.000 0.065 0.000 1.239 378 F CB -0.384 38.646 39.000 0.049 0.000 0.991 378 F HN -0.007 nan 8.300 nan 0.000 0.474 379 R N 0.465 120.833 120.500 -0.220 0.000 2.120 379 R HA -0.152 4.188 4.340 0.000 0.000 0.234 379 R C 2.406 178.647 176.300 -0.098 0.000 1.123 379 R CA 1.574 57.572 56.100 -0.170 0.000 0.975 379 R CB -0.432 29.912 30.300 0.073 0.000 0.866 379 R HN 0.323 nan 8.270 nan 0.000 0.446 380 K N 0.823 121.191 120.400 -0.053 0.000 1.985 380 K HA -0.144 4.176 4.320 0.000 0.000 0.210 380 K C 2.055 178.611 176.600 -0.074 0.000 1.047 380 K CA 1.984 58.250 56.287 -0.034 0.000 0.932 380 K CB -0.107 32.390 32.500 -0.005 0.000 0.716 380 K HN 0.197 nan 8.250 nan 0.000 0.439 381 V N -1.111 118.753 119.914 -0.083 0.000 2.453 381 V HA -0.166 3.954 4.120 0.000 0.000 0.247 381 V C 2.392 178.397 176.094 -0.148 0.000 1.048 381 V CA 1.889 64.144 62.300 -0.075 0.000 1.049 381 V CB -0.678 31.140 31.823 -0.007 0.000 0.672 381 V HN 0.432 nan 8.190 nan 0.000 0.457 382 H N -1.283 117.532 119.070 -0.425 0.000 2.384 382 H HA 0.002 4.559 4.556 0.000 0.000 0.300 382 H C 1.969 176.940 175.328 -0.595 0.000 1.057 382 H CA 2.118 57.811 56.048 -0.592 0.000 1.370 382 H CB 0.251 29.431 29.762 -0.969 0.000 1.417 382 H HN 0.545 nan 8.280 nan 0.000 0.527 383 Y N -0.035 120.105 120.300 -0.267 0.000 2.503 383 Y HA 0.245 4.796 4.550 0.000 0.000 0.277 383 Y C 1.606 177.413 175.900 -0.155 0.000 1.102 383 Y CA 0.696 58.669 58.100 -0.212 0.000 1.261 383 Y CB 0.232 38.610 38.460 -0.137 0.000 1.096 383 Y HN 0.420 nan 8.280 nan 0.000 0.546 384 G N 0.000 108.793 108.800 -0.012 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925